***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ######################################################## # -***- # # Developed by Frank Neese # # Lehrstuhl fuer Theoretische Chemie # # Institut fuer Physikalische und Theoretische Chemie # # Universitaet Bonn # # Germany # # theochem@thch.uni-bonn.de # # # # All rights reserved # # -***- # ######################################################## Program Version 2.8 - STABLE - With contributions from (in alphabetic order): Ute Becker : Parallelization Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Dimitrios Liakos : Parallel MDCI Christian Kollmar : KDIIS, orbital optimized coupled pair methods Simone Kossmann : meta GGA functionals, improved MP2 methods Taras Petrenko : TD-DFT gradient, Resonance Raman, ABS, fluorescence, XAS, NRVS Christoph Reimann : Effective Core Potentials Christoph Riplinger : Improved optimizer, TS searches, QM/MM Kantharuban Sivalingam : CASSCF and multireference perturbation theory Boris Wezisla : Elementary symmetry handling Frank Wennmohs : Technical directorship We gratefully acknowledge several collegues who have allowed us to interface, adapt or use parts of their codes: Stefan Grimme : VdW corrections, initial TS optimization and many helpful discussions Ed Valeev : LibInt (2-el integral package) Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) Frank Weinhold : gennbo (NPA and NBO analysis) Your calculation utilizes the basis: Ahlrichs-TZV Cite in your paper: H - Kr: A. Schaefer, H. Horn and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992). The def2-TZV basis will be loaded Cite in your paper: F. Weigend, R. Ahlrichs, Phys. Chem. Chem. Phys. 2005, 7, 3297. Your calculation utilizes the basis: Ahlrichs-TZV Cite in your paper: H - Kr: A. Schaefer, H. Horn and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992). The def2-TZV basis will be loaded Cite in your paper: F. Weigend, R. Ahlrichs, Phys. Chem. Chem. Phys. 2005, 7, 3297. Your calculation utilizes empirical Van der Waals Correction Cite in your paper: S.Grimme, J.Comput.Chem., 27, (2006), 1787-1799 ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ INFO : the flag for use of LIBINT has been found! ================================================================================ INPUT FILE ================================================================================ NAME = 2cu2acetate2aq_bs_tpssh_def2.inp | 1> ! uks tpssh rijcosx def2-tzvp def2-tzvp/j tightscf vdw cosmo(water) | 2> ! PrintBasis def2-tzvp | 3> %scf | 4> flipspin 1 | 5> finalms 0 | 6> end | 7> %output | 8> print[p_mos] 1 | 9> end | 10> * xyz 0 3 | 11> Cu 1.1818290000 0.2411490000 -0.3788100000 | 12> Cu -1.1823820000 -0.2406260000 0.3785620000 | 13> C -0.6240220000 -2.2599560000 -3.3352400000 | 14> C -1.2979710000 3.2993270000 -2.0119530000 | 15> C -0.3808980000 -1.4545590000 -2.0819640000 | 16> C -0.8272810000 2.0568660000 -1.2960360000 | 17> C 0.8287510000 -2.0561600000 1.2951630000 | 18> C 0.3777090000 1.4541880000 2.0826790000 | 19> C 1.3003120000 -3.2983250000 2.0110100000 | 20> C 0.6217780000 2.2596340000 3.3359160000 | 21> H 0.3151710000 -2.6560480000 -3.7223100000 | 22> H -1.0587250000 -1.5903290000 -4.0856010000 | 23> H -1.3336310000 -3.0644880000 -3.1363410000 | 24> H -0.7063760000 3.4616630000 -2.9140030000 | 25> H -2.3593410000 3.2271910000 -2.2505870000 | 26> H -1.1446210000 4.1510430000 -1.3399890000 | 27> H 3.3475810000 0.1446980000 -1.9511360000 | 28> H 3.8707750000 0.0949490000 -0.5098210000 | 29> H -3.8739860000 -0.1067990000 0.5110570000 | 30> H -3.3457850000 -0.1380280000 1.9509050000 | 31> H 1.1576790000 -4.1488230000 1.3351870000 | 32> H 2.3591640000 -3.2210160000 2.2591220000 | 33> H 0.7019830000 -3.4666960000 2.9075200000 | 34> H 1.3047790000 3.0845690000 3.1269200000 | 35> H 1.0908970000 1.5996230000 4.0739390000 | 36> H -0.3202350000 2.6283750000 3.7423300000 | 37> O 0.7614250000 -0.9201140000 -1.9383390000 | 38> O 0.4136330000 1.7923130000 -1.3453600000 | 39> O -1.3459250000 -1.3407440000 -1.2640600000 | 40> O 3.2506940000 0.5664670000 -1.0848710000 | 41> O -1.6930840000 1.3714480000 -0.6696560000 | 42> O 1.6944040000 -1.3691020000 0.6704870000 | 43> O -3.2495570000 -0.5688800000 1.0890150000 | 44> O 1.3418270000 1.3428830000 1.2635020000 | 45> O -0.4126810000 -1.7934680000 1.3426900000 | 46> O -0.7638880000 0.9177790000 1.9400680000 | 47> * | 48> | 49> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Cu 1.181829 0.241149 -0.378810 Cu -1.182382 -0.240626 0.378562 C -0.624022 -2.259956 -3.335240 C -1.297971 3.299327 -2.011953 C -0.380898 -1.454559 -2.081964 C -0.827281 2.056866 -1.296036 C 0.828751 -2.056160 1.295163 C 0.377709 1.454188 2.082679 C 1.300312 -3.298325 2.011010 C 0.621778 2.259634 3.335916 H 0.315171 -2.656048 -3.722310 H -1.058725 -1.590329 -4.085601 H -1.333631 -3.064488 -3.136341 H -0.706376 3.461663 -2.914003 H -2.359341 3.227191 -2.250587 H -1.144621 4.151043 -1.339989 H 3.347581 0.144698 -1.951136 H 3.870775 0.094949 -0.509821 H -3.873986 -0.106799 0.511057 H -3.345785 -0.138028 1.950905 H 1.157679 -4.148823 1.335187 H 2.359164 -3.221016 2.259122 H 0.701983 -3.466696 2.907520 H 1.304779 3.084569 3.126920 H 1.090897 1.599623 4.073939 H -0.320235 2.628375 3.742330 O 0.761425 -0.920114 -1.938339 O 0.413633 1.792313 -1.345360 O -1.345925 -1.340744 -1.264060 O 3.250694 0.566467 -1.084871 O -1.693084 1.371448 -0.669656 O 1.694404 -1.369102 0.670487 O -3.249557 -0.568880 1.089015 O 1.341827 1.342883 1.263502 O -0.412681 -1.793468 1.342690 O -0.763888 0.917779 1.940068 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Cu 29.0000 0 63.550 2.233333 0.455706 -0.715847 1 Cu 29.0000 0 63.550 -2.234378 -0.454717 0.715379 2 C 6.0000 0 12.011 -1.179231 -4.270698 -6.302690 3 C 6.0000 0 12.011 -2.452810 6.234824 -3.802040 4 C 6.0000 0 12.011 -0.719793 -2.748718 -3.934342 5 C 6.0000 0 12.011 -1.563335 3.886913 -2.449153 6 C 6.0000 0 12.011 1.566112 -3.885579 2.447503 7 C 6.0000 0 12.011 0.713767 2.748017 3.935693 8 C 6.0000 0 12.011 2.457234 -6.232931 3.800258 9 C 6.0000 0 12.011 1.174990 4.270089 6.303968 10 H 1.0000 0 1.008 0.595587 -5.019203 -7.034146 11 H 1.0000 0 1.008 -2.000700 -3.005286 -7.720667 12 H 1.0000 0 1.008 -2.520197 -5.791043 -5.926826 13 H 1.0000 0 1.008 -1.334857 6.541595 -5.506668 14 H 1.0000 0 1.008 -4.458508 6.098507 -4.252993 15 H 1.0000 0 1.008 -2.163020 7.844334 -2.532212 16 H 1.0000 0 1.008 6.326011 0.273440 -3.687113 17 H 1.0000 0 1.008 7.314705 0.179428 -0.963422 18 H 1.0000 0 1.008 -7.320773 -0.201821 0.965758 19 H 1.0000 0 1.008 -6.322617 -0.260835 3.686676 20 H 1.0000 0 1.008 2.187696 -7.840139 2.523138 21 H 1.0000 0 1.008 4.458174 -6.086838 4.269122 22 H 1.0000 0 1.008 1.326556 -6.551106 5.494417 23 H 1.0000 0 1.008 2.465675 5.828991 5.909022 24 H 1.0000 0 1.008 2.061497 3.022849 7.698629 25 H 1.0000 0 1.008 -0.605156 4.966909 7.071979 26 O 8.0000 0 15.999 1.438885 -1.738763 -3.662930 27 O 8.0000 0 15.999 0.781653 3.386981 -2.542362 28 O 8.0000 0 15.999 -2.543430 -2.533639 -2.388727 29 O 8.0000 0 15.999 6.142921 1.070467 -2.050109 30 O 8.0000 0 15.999 -3.199465 2.591661 -1.265466 31 O 8.0000 0 15.999 3.201960 -2.587228 1.267037 32 O 8.0000 0 15.999 -6.140773 -1.075027 2.057940 33 O 8.0000 0 15.999 2.535686 2.537681 2.387673 34 O 8.0000 0 15.999 -0.779854 -3.389163 2.537316 35 O 8.0000 0 15.999 -1.443539 1.734351 3.666197 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Cu 0 0 0 0.000000 0.000 0.000 Cu 1 0 0 2.528876 0.000 0.000 C 2 1 0 4.264010 72.960 0.000 C 1 2 3 4.262513 72.995 89.784 C 3 2 1 1.509462 17.305 4.911 C 4 1 2 1.509237 17.480 355.343 C 2 1 3 2.860241 63.867 91.035 C 1 2 3 2.859546 63.904 179.150 C 7 2 1 1.509232 153.396 184.934 C 8 1 2 1.509608 153.570 174.786 H 3 2 1 1.090319 126.444 29.662 H 3 2 1 1.095632 104.780 262.283 H 3 2 1 1.091044 96.043 151.299 H 4 1 2 1.090886 96.205 211.033 H 4 1 2 1.090255 127.067 333.168 H 4 1 2 1.095661 103.964 100.294 H 1 2 3 2.678058 157.671 359.651 H 17 1 2 1.534143 74.060 218.647 H 2 1 3 2.698184 159.696 283.589 H 19 2 1 1.533993 72.638 222.816 H 9 7 2 1.095640 107.797 80.583 H 9 7 2 1.090277 110.672 199.426 H 9 7 2 1.090906 110.209 322.452 H 10 8 1 1.091186 110.216 37.892 H 10 8 1 1.095612 107.880 279.655 H 10 8 1 1.090198 110.502 160.803 O 5 3 2 1.269315 117.617 185.213 O 6 4 1 1.269759 117.251 356.100 O 5 3 2 1.270117 117.394 3.791 O 18 17 1 0.968252 37.612 313.546 O 6 4 1 1.269553 117.763 174.726 O 7 2 1 1.269498 88.753 0.395 O 19 2 1 0.968228 50.379 187.754 O 8 1 2 1.270025 36.305 180.676 O 7 2 1 1.269811 36.221 179.287 O 8 1 2 1.269376 88.678 359.500 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Cu 0 0 0 0.000000 0.000 0.000 Cu 1 0 0 4.778883 0.000 0.000 C 2 1 0 8.057812 72.960 0.000 C 1 2 3 8.054982 72.995 89.784 C 3 2 1 2.852469 17.305 4.911 C 4 1 2 2.852044 17.480 355.343 C 2 1 3 5.405072 63.867 91.035 C 1 2 3 5.403758 63.904 179.150 C 7 2 1 2.852035 153.396 184.934 C 8 1 2 2.852745 153.570 174.786 H 3 2 1 2.060404 126.444 29.662 H 3 2 1 2.070444 104.780 262.283 H 3 2 1 2.061775 96.043 151.299 H 4 1 2 2.061475 96.205 211.033 H 4 1 2 2.060283 127.067 333.168 H 4 1 2 2.070498 103.964 100.294 H 1 2 3 5.060796 157.671 359.651 H 17 1 2 2.899111 74.060 218.647 H 2 1 3 5.098829 159.696 283.589 H 19 2 1 2.898826 72.638 222.816 H 9 7 2 2.070460 107.797 80.583 H 9 7 2 2.060325 110.672 199.426 H 9 7 2 2.061514 110.209 322.452 H 10 8 1 2.062043 110.216 37.892 H 10 8 1 2.070406 107.880 279.655 H 10 8 1 2.060175 110.502 160.803 O 5 3 2 2.398658 117.617 185.213 O 6 4 1 2.399497 117.251 356.100 O 5 3 2 2.400174 117.394 3.791 O 18 17 1 1.829731 37.612 313.546 O 6 4 1 2.399107 117.763 174.726 O 7 2 1 2.399003 88.753 0.395 O 19 2 1 1.829686 50.379 187.754 O 8 1 2 2.399999 36.305 180.676 O 7 2 1 2.399595 36.221 179.287 O 8 1 2 2.398774 88.678 359.500 --------------------- BASIS SET INFORMATION --------------------- There are 4 groups of distinct atoms Group 1 Type Cu : 17s11p7d1f contracted to 6s4p4d1f pattern {842111/6311/4111/1} Group 2 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 3 Type H : 5s1p contracted to 3s1p pattern {311/1} Group 4 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Atom 0Cu basis set group => 1 Atom 1Cu basis set group => 1 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9C basis set group => 2 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 Atom 18H basis set group => 3 Atom 19H basis set group => 3 Atom 20H basis set group => 3 Atom 21H basis set group => 3 Atom 22H basis set group => 3 Atom 23H basis set group => 3 Atom 24H basis set group => 3 Atom 25H basis set group => 3 Atom 26O basis set group => 4 Atom 27O basis set group => 4 Atom 28O basis set group => 4 Atom 29O basis set group => 4 Atom 30O basis set group => 4 Atom 31O basis set group => 4 Atom 32O basis set group => 4 Atom 33O basis set group => 4 Atom 34O basis set group => 4 Atom 35O basis set group => 4 ------------------------- BASIS SET IN INPUT FORMAT ------------------------- # Basis set for element : H NewGTO H S 3 1 34.0613410000 0.0254393072 2 5.1235746000 0.1900859489 3 1.1646626000 0.8524411301 S 1 1 0.3272304100 1.0000000000 S 1 1 0.1030724100 1.0000000000 P 1 1 0.8000000000 1.0000000000 end; # Basis set for element : C NewGTO C S 6 1 13575.3496820000 0.0006064549 2 2035.2333680000 0.0046979088 3 463.2256235900 0.0243324776 4 131.2001959800 0.0973999683 5 42.8530158910 0.3019558425 6 15.5841857660 0.6623360915 S 2 1 6.2067138508 0.6559530854 2 2.5764896527 0.3758563329 S 1 1 0.5769633942 1.0000000000 S 1 1 0.2297283136 1.0000000000 S 1 1 0.0951644400 1.0000000000 P 4 1 34.6972322440 0.0113272200 2 7.9582622826 0.0761696592 3 2.3780826883 0.3019225220 4 0.8143320818 0.7278502735 P 1 1 0.2888754725 1.0000000000 P 1 1 0.1005682367 1.0000000000 D 1 1 1.0970000000 1.0000000000 D 1 1 0.3180000000 1.0000000000 F 1 1 0.7610000000 1.0000000000 end; # Basis set for element : O NewGTO O S 6 1 27032.3826310000 0.0005722733 2 4052.3871392000 0.0044353233 3 922.3272271000 0.0230201076 4 261.2407098900 0.0928224906 5 85.3546413510 0.2937850002 6 31.0350352450 0.6740160450 S 2 1 12.2608607280 0.6383993702 2 4.9987076005 0.3953458713 S 1 1 1.1703108158 1.0000000000 S 1 1 0.4647474099 1.0000000000 S 1 1 0.1850453636 1.0000000000 P 4 1 63.2749548010 0.0120183321 2 14.6270493790 0.0830054217 3 4.4501223456 0.3199174393 4 1.5275799647 0.7071554292 P 1 1 0.5293511794 1.0000000000 P 1 1 0.1747842127 1.0000000000 D 1 1 2.3140000000 1.0000000000 D 1 1 0.6450000000 1.0000000000 F 1 1 1.4280000000 1.0000000000 end; # Basis set for element : Cu NewGTO Cu S 8 1 377518.7992300000 0.0002387916 2 56589.9843110000 0.0018515678 3 12878.7117060000 0.0096297932 4 3645.3752143000 0.0391615178 5 1187.0072945000 0.1276025095 6 426.4642190200 0.3034008838 7 165.7066016400 0.4347519283 8 65.5989427070 0.2293079504 S 4 1 414.4126581100 -0.0249866525 2 128.3205603900 -0.1186119709 3 20.6220897500 0.5598271484 4 8.7821226045 0.5288643080 S 2 1 13.7413720060 -0.3699327832 2 2.2431246833 1.1676087386 S 1 1 0.8937054908 1.0000000000 S 1 1 0.1083669953 1.0000000000 S 1 1 0.0388061781 1.0000000000 P 6 1 2034.7596692000 0.0026776186 2 481.9046810600 0.0217785896 3 154.6748296300 0.1026336485 4 57.7405769690 0.2966548980 5 23.0990528110 0.4791122399 6 9.3882478591 0.2770928296 P 3 1 37.5961712100 -0.0207301505 2 5.1240690810 0.3927002052 3 2.0119996085 0.6706714235 P 1 1 0.7386068600 1.0000000000 D 4 1 74.1294606370 0.0222258533 2 21.3598425870 0.1340497188 3 7.4995240537 0.3966245361 4 2.7601394169 0.6247541952 D 1 1 0.9536206124 1.0000000000 D 1 1 0.2842086252 1.0000000000 P 1 1 0.1550650000 1.0000000000 D 1 1 0.0850000000 1.0000000000 F 1 1 2.2330000000 1.0000000000 end; ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 4 groups of distinct atoms Group 1 Type Cu : 19s5p5d3f3g contracted to 8s5p4d3f3g pattern {121111111/11111/2111/111/111} Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Group 4 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Atom 0Cu basis set group => 1 Atom 1Cu basis set group => 1 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9C basis set group => 2 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 Atom 18H basis set group => 3 Atom 19H basis set group => 3 Atom 20H basis set group => 3 Atom 21H basis set group => 3 Atom 22H basis set group => 3 Atom 23H basis set group => 3 Atom 24H basis set group => 3 Atom 25H basis set group => 3 Atom 26O basis set group => 4 Atom 27O basis set group => 4 Atom 28O basis set group => 4 Atom 29O basis set group => 4 Atom 30O basis set group => 4 Atom 31O basis set group => 4 Atom 32O basis set group => 4 Atom 33O basis set group => 4 Atom 34O basis set group => 4 Atom 35O basis set group => 4 ----------------------------------- AUXILIARY BASIS SET IN INPUT FORMAT ----------------------------------- # Auxiliary basis set for element : H NewAuxGTO H S 3 1 15.6752927000 0.1007184237 2 3.6063578000 0.3404257499 3 1.2080016000 0.6491996172 S 1 1 0.4726794000 1.0000000000 S 1 1 0.2018100000 1.0000000000 P 2 1 2.0281365000 0.5596620919 2 0.5358730000 0.5596620919 D 1 1 2.2165124000 1.0000000000 end; # Auxiliary basis set for element : C NewAuxGTO C S 7 1 1861.0916300000 0.0134602335 2 642.9939760000 0.0299160374 3 235.1105720000 0.1008649584 4 90.7028894000 0.2370970547 5 36.7794552000 0.3924037254 6 15.6046273000 0.3195862153 7 6.8907294000 0.0530104441 S 1 1 3.1478850000 -1.0000000000 S 1 1 1.4777287000 1.0000000000 S 1 1 0.7076466000 1.0000000000 S 1 1 0.3430122000 1.0000000000 S 1 1 0.1669453000 1.0000000000 P 2 1 13.5472892000 -0.6769313712 2 5.4669419000 -0.3779500978 P 1 1 2.1751721000 1.0000000000 P 1 1 0.8582194000 1.0000000000 P 1 1 0.3376720000 1.0000000000 D 2 1 5.9287253000 -0.3533329857 2 1.9809209000 -0.7456525731 D 1 1 0.8055417000 -1.0000000000 D 1 1 0.3531244000 -1.0000000000 F 2 1 1.6755626000 0.6311076882 2 0.5997536000 0.4968166032 G 1 1 1.0024600000 -1.0000000000 end; # Auxiliary basis set for element : O NewAuxGTO O S 7 1 2876.8216600000 0.0168151159 2 1004.7443000000 0.0340137547 3 369.7579950000 0.1194951308 4 142.9442400000 0.2664627623 5 57.8366425000 0.4202764046 6 24.3864983000 0.2765077334 7 10.6622662000 0.0057008815 S 1 1 4.8070437000 -1.0000000000 S 1 1 2.2210770000 1.0000000000 S 1 1 1.0447795000 1.0000000000 S 1 1 0.4968425000 1.0000000000 S 1 1 0.2371384000 1.0000000000 P 2 1 64.2613382000 -0.2731534179 2 16.3006076000 -0.8168011598 P 1 1 4.3550542000 1.0000000000 P 1 1 1.2019554000 1.0000000000 P 1 1 0.3354196000 1.0000000000 D 2 1 9.2146611000 -0.4661230638 2 2.8435251000 -0.6600908911 D 1 1 0.9955759000 -1.0000000000 D 1 1 0.3649441000 -1.0000000000 F 2 1 2.6420115000 0.5931563945 2 0.7345613000 0.5931563945 G 1 1 1.3931000000 -1.0000000000 end; # Auxiliary basis set for element : Cu NewAuxGTO Cu S 12 1 22760.1575000000 0.0282764819 2 7272.8802900000 0.0691320819 3 2725.0817100000 0.1660481473 4 1480.3337400000 0.1462232042 5 870.7845300000 0.2312796482 6 533.0245960000 0.1980761869 7 313.5438720000 0.1178844884 8 112.8979170000 -0.0569562562 9 66.4105374000 0.1110331733 10 39.0650209000 0.2298430798 11 22.9794234000 0.1324785707 12 13.5173075000 -0.0781371994 S 1 1 4.3193796000 1.0000000000 S 1 1 2.5408114000 1.0000000000 S 1 1 1.5552814000 1.0000000000 S 1 1 0.9148714000 1.0000000000 S 1 1 0.3294183000 1.0000000000 S 1 1 0.1139855000 1.0000000000 S 1 1 0.0670503000 -1.0000000000 P 1 1 10.4327236000 1.0000000000 P 1 1 4.0251086000 -1.0000000000 P 1 1 1.5534382000 1.0000000000 P 1 1 0.5996423000 1.0000000000 P 1 1 0.2314823000 -1.0000000000 D 2 1 19.6140080000 -1.0547292095 2 7.2975860000 1.3124309240 D 1 1 2.7500946000 -1.0000000000 D 1 1 1.0444408000 -1.0000000000 D 1 1 0.3976934000 1.0000000000 F 1 1 5.8169042000 -1.0000000000 F 1 1 0.7156542000 1.0000000000 F 1 1 0.0892019000 -1.0000000000 G 1 1 15.3794722000 1.0000000000 G 1 1 4.2631148000 1.0000000000 G 1 1 1.1926492000 -1.0000000000 end; ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO Gaussian basis set: # of primitive gaussian shells ... 528 # of primitive gaussian functions ... 1140 # of contracted shells ... 292 # of contracted basis functions ... 744 Highest angular momentum ... 3 Maximum contraction depth ... 8 Auxiliary gaussian basis set: # of primitive gaussian shells ... 630 # of primitive gaussian functions ... 1730 # of contracted shells ... 396 # of contracted aux-basis functions ... 1240 Highest angular momentum ... 4 Maximum contraction depth ... 12 Ratio of auxiliary to basis functions ... 1.67 Integral package used ... LIBINT One Electron integrals ... done Ordering auxiliary basis shells ... done Integral threshhold Thresh ... 2.500e-011 Primitive cut-off TCut ... 2.500e-012 Pre-screening matrix ... done Shell pair data ... Ordering of the shell pairs ... done ( 0.000 sec) 30757 of 42778 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.016 sec) Storage of shell pair data ... done ( 0.000 sec) Shell pair data done in ( 0.016 sec) Computing two index integrals ... done Choleksy decomposition of the V-matrix ... done Timings: Total evaluation time ... 4.633 sec ( 0.077 min) One electron matrix time ... 0.734 sec ( 0.012 min) = 15.8% Schwartz matrix evaluation time ... 2.932 sec ( 0.049 min) = 63.3% Two index repulsion integral time ... 0.187 sec ( 0.003 min) = 4.0% Cholesky decomposition of V ... 0.733 sec ( 0.012 min) = 15.8% ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... TPSS Correlation Functional Correlation .... TPSS LDA part of GGA corr. LDAOpt .... PW91-LDA Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.100000 Scaling of DF-GGA-X ScalDFX .... 0.900000 Scaling of DF-GGA-C ScalDFC .... 1.000000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions .... 1240 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... 2cu2acetate2aq_bs_tpssh_def2 Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 0 Multiplicity Mult .... 3 Number of Electrons NEL .... 202 Basis Dimension Dim .... 744 Nuclear Repulsion ENuc .... 3172.2343576805 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequeny DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-011 Eh Primitive CutOff TCut .... 2.500e-012 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Energy Change TolE .... 1.000e-008 Eh 1-El. energy change .... 1.000e-005 Eh DIIS Error TolErr .... 5.000e-007 The Flip-Spin feature is operative for generating broken symmetry solutions Cu1 We will no do a high-spin calculation with Ms= 1.0 and then try to converge to the broken symmetry state with Ms= 0.0 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.132e-004 Time for diagonalization ... 1.357 sec Time for construction of square roots ... 0.281 sec Total time needed ... 1.638 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-011 Integration weight cutoff WCut ... 1.0000e-014 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 48936 ( 0.0 sec) # of grid points (after weights+screening) ... 44156 ( 0.8 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 2.5 sec Total number of grid points ... 44156 Total number of batches ... 708 Average number of points per batch ... 62 Average number of grid points per atom ... 1227 Average number of shells per batch ... 130.52 (44.70%) Average number of basis functions per batch ... 321.07 (43.15%) Average number of large shells per batch ... 85.62 (65.60%) Average number of large basis fcns per batch ... 209.93 (65.39%) Maximum spatial batch extension ... 18.57, 18.71, 19.55 au Average spatial batch extension ... 3.20, 3.22, 3.23 au Time for grid setup = 3.276 sec ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Setting up the integral package ... done Initializing the effective Hamiltonian ... done Starting the Coulomb interaction ... done ( 4.3 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 9.4 sec) promolecular density results # of electrons = 201.988467983 EX = -258.256911190 EC = -7.574669713 EX+EC = -265.831580902 Transforming the Hamiltonian ... done ( 0.2 sec) Diagonalizing the Hamiltonian ... done ( 1.2 sec) Back transforming the eigenvectors ... done ( 0.1 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 15.0 sec) ------------------ -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-011 Integration weight cutoff WCut ... 1.0000e-014 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 17692 ( 0.0 sec) # of grid points (after weights+screening) ... 16129 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 1.0 sec Total number of grid points ... 16129 Total number of batches ... 268 Average number of points per batch ... 60 Average number of grid points per atom ... 448 Average number of shells per batch ... 142.14 (48.68%) Average number of basis functions per batch ... 353.47 (47.51%) Average number of large shells per batch ... 94.10 (66.20%) Average number of large basis fcns per batch ... 232.29 (65.72%) Maximum spatial batch extension ... 20.48, 17.91, 16.29 au Average spatial batch extension ... 4.46, 4.54, 4.42 au General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-011 Integration weight cutoff WCut ... 1.0000e-014 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 26724 ( 0.0 sec) # of grid points (after weights+screening) ... 24223 ( 0.4 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 1.5 sec Total number of grid points ... 24223 Total number of batches ... 401 Average number of points per batch ... 60 Average number of grid points per atom ... 673 Average number of shells per batch ... 135.26 (46.32%) Average number of basis functions per batch ... 333.54 (44.83%) Average number of large shells per batch ... 88.51 (65.44%) Average number of large basis fcns per batch ... 217.28 (65.14%) Maximum spatial batch extension ... 24.63, 19.42, 19.29 au Average spatial batch extension ... 3.87, 3.89, 3.86 au General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-194 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-011 Integration weight cutoff WCut ... 1.0000e-014 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 95064 ( 0.2 sec) # of grid points (after weights+screening) ... 84914 ( 1.4 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.2 sec Reduced shell lists constructed in 4.6 sec Total number of grid points ... 84914 Total number of batches ... 1349 Average number of points per batch ... 62 Average number of grid points per atom ... 2359 Average number of shells per batch ... 124.45 (42.62%) Average number of basis functions per batch ... 304.20 (40.89%) Average number of large shells per batch ... 80.67 (64.83%) Average number of large basis fcns per batch ... 196.65 (64.64%) Maximum spatial batch extension ... 21.98, 18.58, 18.85 au Average spatial batch extension ... 2.63, 2.66, 2.66 au Time for X-Grid setup = 9.485 sec Time for 1-center integral setup = 9.219 sec Time for 1-center integral setup = 9.470 sec -------------------- COSMO INITIALIZATION -------------------- Epsilon ... 80.4000 Refractive Index ... 1.3300 Potential Evaluation ... ANALYTIC Technical COSMO parameters: rsolv ... 1.3000 routf ... 0.8500 disex ... 10.0000 nppa ... 1082 nspa ... 92 Radii: Radius for Cu used is 4.2009 Bohr (= 2.2230 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Initializing COSMO package ... done Setting COSMO radii ... done Setting atoms and making cavity ... USING 1082 GRID done Cholesky decomposition of A ... done -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -4347.7306020430 0.000000000000 0.05603424 0.00037416 0.2753465 0.7000 1 -4348.1318204857 -0.401218442750 0.01221379 0.00022107 0.1070508 0.7000 ***Turning on DIIS*** 2 -4348.2558133222 -0.123992836430 0.04920783 0.00036282 0.0474639 0.0000 3 -4348.4895514448 -0.233738122672 0.01479212 0.00015977 0.0771503 0.0000 4 -4348.5344773341 -0.044925889219 0.01110138 0.00007140 0.0279438 0.0000 5 -4348.5387602351 -0.004282901029 0.00482673 0.00003090 0.0100305 0.0000 6 -4348.5388907200 -0.000130484924 0.00327115 0.00001588 0.0129952 0.0000 7 -4348.5392070821 -0.000316362057 0.00128812 0.00000708 0.0031480 0.0000 8 -4348.5392529811 -0.000045899016 0.00097227 0.00000425 0.0014443 0.0000 9 -4348.5392668823 -0.000013901248 0.00095785 0.00000476 0.0006091 0.0000 *** Restarting incremental Fock matrix formation *** *** Resetting DIIS *** 10 -4348.5392618097 0.000005072645 0.00087183 0.00000313 0.0004296 0.0000 11 -4348.5392556475 0.000006162209 0.00032826 0.00000134 0.0015567 0.0000 12 -4348.5392625258 -0.000006878284 0.00025033 0.00000099 0.0002234 0.0000 13 -4348.5392635781 -0.000001052342 0.00011771 0.00000036 0.0001622 0.0000 14 -4348.5392635776 0.000000000538 0.00003404 0.00000015 0.0000482 0.0000 15 -4348.5392639515 -0.000000373905 0.00001950 0.00000008 0.0000200 0.0000 16 -4348.5392639412 0.000000010306 0.00001615 0.00000008 0.0000264 0.0000 17 -4348.5392639467 -0.000000005492 0.00001475 0.00000005 0.0000062 0.0000 18 -4348.5392642008 -0.000000254175 0.00001203 0.00000004 0.0000109 0.0000 19 -4348.5392643244 -0.000000123569 0.00000747 0.00000003 0.0000073 0.0000 20 -4348.5392643700 -0.000000045610 0.00001101 0.00000005 0.0000030 0.0000 21 -4348.5392643526 0.000000017374 0.00000846 0.00000004 0.0000017 0.0000 22 -4348.5392646433 -0.000000290664 0.00000156 0.00000001 0.0000015 0.0000 23 -4348.5392646303 0.000000013029 0.00000362 0.00000002 0.0000033 0.0000 ***DIIS convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 24 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-011 Integration weight cutoff WCut ... 1.0000e-014 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 185232 ( 0.3 sec) # of grid points (after weights+screening) ... 163781 ( 2.9 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.1 sec Grid point division into batches done ... 0.7 sec Reduced shell lists constructed in 8.7 sec Total number of grid points ... 163781 Total number of batches ... 2584 Average number of points per batch ... 63 Average number of grid points per atom ... 4549 Average number of shells per batch ... 117.27 (40.16%) Average number of basis functions per batch ... 284.27 (38.21%) Average number of large shells per batch ... 75.26 (64.18%) Average number of large basis fcns per batch ... 182.18 (64.09%) Maximum spatial batch extension ... 21.06, 18.88, 19.45 au Average spatial batch extension ... 2.16, 2.17, 2.15 au Final grid set up in 11.9 sec Final integration ... done ( 100.8 sec) Change in XC energy ... -0.000669769 Integrated number of electrons ... 201.999626854 Previous integrated no of electrons ... 201.995743987 Old exchange energy = -26.066898277 Eh New exchange energy = -26.066255786 Eh Exchange energy change after final integration = 0.000642492 Eh Total energy after final integration = -4348.539291843 Eh Final COS-X integration done in = 1047.230 sec otool_cosmo 2cu2acetate2aq_bs_tpssh_def2 tmp -0.468185488866079 -4.24917865593890 -3.47207892458311 7.426244836197402E-004 0.371648668816538 1.998189542786528E-003 Total Energy after outlying charge correction = -4348.539727444 Eh ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -4348.53929184 Eh -118329.76990 eV Components: Nuclear Repulsion : 3172.23435768 Eh 86320.88534 eV Electronic Energy : -7520.77364952 Eh -204650.65524 eV COSMO(ediel) : -0.04376112 Eh -1.19080 eV One Electron Energy: -12366.54752162 Eh -336510.86595 eV Two Electron Energy: 4845.77387210 Eh 131860.21070 eV Virial components: Potential Energy : -8687.78293393 Eh -236406.59231 eV Kinetic Energy : 4339.24364209 Eh 118076.82241 eV Virial Ratio : 2.00214223 DFT components: N(Alpha) : 101.999816818071 electrons N(Beta) : 99.999810036127 electrons N(Total) : 201.999626854198 electrons E(X) : -236.216794141126 Eh E(C) : -7.634322312541 Eh E(XC) : -243.851116453667 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 6.5259e-008 Tolerance : 1.0000e-008 Last MAX-Density change ... 0.0000e+000 Tolerance : 1.0000e-007 Last RMS-Density change ... 0.0000e+000 Tolerance : 5.0000e-009 Last DIIS Error ... 2.9331e-007 Tolerance : 5.0000e-007 **** THE GBW FILE WAS UPDATED (2cu2acetate2aq_bs_tpssh_def2.gbw) **** **** DENSITY FILE WAS UPDATED (2cu2acetate2aq_bs_tpssh_def2.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (2cu2acetate2aq_bs_tpssh_def2.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 2.003554 Ideal value S*(S+1) for S=1.0 : 2.000000 Deviation : 0.003554 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -322.847453 -8785.1258 1 1.0000 -322.847445 -8785.1256 2 1.0000 -38.736198 -1054.0655 3 1.0000 -38.736175 -1054.0649 4 1.0000 -33.913970 -922.8461 5 1.0000 -33.913942 -922.8453 6 1.0000 -33.913919 -922.8447 7 1.0000 -33.913903 -922.8442 8 1.0000 -33.903097 -922.5502 9 1.0000 -33.903095 -922.5501 10 1.0000 -19.078760 -519.1594 11 1.0000 -19.078735 -519.1588 12 1.0000 -19.057208 -518.5730 13 1.0000 -19.057026 -518.5680 14 1.0000 -19.057012 -518.5676 15 1.0000 -19.056947 -518.5659 16 1.0000 -19.056862 -518.5636 17 1.0000 -19.056822 -518.5625 18 1.0000 -19.056504 -518.5538 19 1.0000 -19.056460 -518.5526 20 1.0000 -10.237618 -278.5797 21 1.0000 -10.237548 -278.5778 22 1.0000 -10.237231 -278.5692 23 1.0000 -10.237185 -278.5680 24 1.0000 -10.114344 -275.2253 25 1.0000 -10.114341 -275.2252 26 1.0000 -10.114185 -275.2210 27 1.0000 -10.114175 -275.2207 28 1.0000 -4.349021 -118.3429 29 1.0000 -4.348906 -118.3397 30 1.0000 -2.853822 -77.6564 31 1.0000 -2.853734 -77.6541 32 1.0000 -2.853547 -77.6490 33 1.0000 -2.853464 -77.6467 34 1.0000 -2.808233 -76.4159 35 1.0000 -2.806975 -76.3817 36 1.0000 -1.062866 -28.9220 37 1.0000 -1.056720 -28.7548 38 1.0000 -1.056451 -28.7475 39 1.0000 -1.052666 -28.6445 40 1.0000 -1.012507 -27.5517 41 1.0000 -1.012317 -27.5465 42 1.0000 -0.976117 -26.5615 43 1.0000 -0.970287 -26.4028 44 1.0000 -0.969958 -26.3939 45 1.0000 -0.967270 -26.3208 46 1.0000 -0.722798 -19.6683 47 1.0000 -0.719840 -19.5878 48 1.0000 -0.719732 -19.5849 49 1.0000 -0.719048 -19.5663 50 1.0000 -0.555123 -15.1057 51 1.0000 -0.539159 -14.6713 52 1.0000 -0.538836 -14.6625 53 1.0000 -0.534841 -14.5538 54 1.0000 -0.528391 -14.3782 55 1.0000 -0.523413 -14.2428 56 1.0000 -0.507277 -13.8037 57 1.0000 -0.490579 -13.3493 58 1.0000 -0.474841 -12.9211 59 1.0000 -0.473017 -12.8714 60 1.0000 -0.461258 -12.5515 61 1.0000 -0.457215 -12.4415 62 1.0000 -0.454222 -12.3600 63 1.0000 -0.453506 -12.3405 64 1.0000 -0.443540 -12.0693 65 1.0000 -0.442938 -12.0529 66 1.0000 -0.442752 -12.0479 67 1.0000 -0.433520 -11.7967 68 1.0000 -0.416289 -11.3278 69 1.0000 -0.413383 -11.2487 70 1.0000 -0.390217 -10.6183 71 1.0000 -0.388976 -10.5846 72 1.0000 -0.387886 -10.5549 73 1.0000 -0.387428 -10.5425 74 1.0000 -0.383367 -10.4319 75 1.0000 -0.380820 -10.3626 76 1.0000 -0.368305 -10.0221 77 1.0000 -0.367978 -10.0132 78 1.0000 -0.365644 -9.9497 79 1.0000 -0.354945 -9.6586 80 1.0000 -0.350918 -9.5490 81 1.0000 -0.346867 -9.4387 82 1.0000 -0.345301 -9.3961 83 1.0000 -0.341190 -9.2842 84 1.0000 -0.331817 -9.0292 85 1.0000 -0.328558 -8.9405 86 1.0000 -0.325897 -8.8681 87 1.0000 -0.323527 -8.8036 88 1.0000 -0.319509 -8.6943 89 1.0000 -0.306360 -8.3365 90 1.0000 -0.298486 -8.1222 91 1.0000 -0.295742 -8.0475 92 1.0000 -0.293651 -7.9907 93 1.0000 -0.287588 -7.8257 94 1.0000 -0.285988 -7.7821 95 1.0000 -0.279783 -7.6133 96 1.0000 -0.273170 -7.4333 97 1.0000 -0.270238 -7.3535 98 1.0000 -0.269854 -7.3431 99 1.0000 -0.253687 -6.9032 100 1.0000 -0.241145 -6.5619 101 1.0000 -0.223859 -6.0915 102 0.0000 -0.015854 -0.4314 103 0.0000 -0.008215 -0.2235 104 0.0000 -0.007795 -0.2121 105 0.0000 0.003995 0.1087 106 0.0000 0.007725 0.2102 107 0.0000 0.020745 0.5645 108 0.0000 0.037606 1.0233 109 0.0000 0.055153 1.5008 110 0.0000 0.056038 1.5249 111 0.0000 0.059169 1.6101 112 0.0000 0.072813 1.9813 113 0.0000 0.105964 2.8834 114 0.0000 0.108608 2.9554 115 0.0000 0.110195 2.9986 116 0.0000 0.118140 3.2147 117 0.0000 0.120676 3.2837 118 0.0000 0.123475 3.3599 119 0.0000 0.123777 3.3681 120 0.0000 0.123972 3.3734 121 0.0000 0.126582 3.4445 122 0.0000 0.127483 3.4690 123 0.0000 0.130028 3.5382 124 0.0000 0.131231 3.5710 125 0.0000 0.145856 3.9689 126 0.0000 0.147876 4.0239 127 0.0000 0.149626 4.0715 128 0.0000 0.152915 4.1610 129 0.0000 0.168113 4.5746 130 0.0000 0.170750 4.6463 131 0.0000 0.172108 4.6833 132 0.0000 0.172922 4.7055 133 0.0000 0.185776 5.0552 134 0.0000 0.190040 5.1713 135 0.0000 0.205548 5.5932 136 0.0000 0.209306 5.6955 137 0.0000 0.214079 5.8254 138 0.0000 0.218380 5.9424 139 0.0000 0.219072 5.9613 140 0.0000 0.235563 6.4100 141 0.0000 0.238464 6.4889 142 0.0000 0.240404 6.5417 143 0.0000 0.242597 6.6014 144 0.0000 0.248558 6.7636 145 0.0000 0.250590 6.8189 146 0.0000 0.254827 6.9342 147 0.0000 0.266564 7.2536 148 0.0000 0.270547 7.3619 149 0.0000 0.288299 7.8450 150 0.0000 0.295757 8.0480 151 0.0000 0.299905 8.1608 152 0.0000 0.303211 8.2508 153 0.0000 0.305877 8.3233 154 0.0000 0.310494 8.4490 155 0.0000 0.326832 8.8935 156 0.0000 0.327906 8.9228 157 0.0000 0.337389 9.1808 158 0.0000 0.337919 9.1952 159 0.0000 0.340103 9.2547 160 0.0000 0.361452 9.8356 161 0.0000 0.366601 9.9757 162 0.0000 0.376722 10.2511 163 0.0000 0.381087 10.3699 164 0.0000 0.383974 10.4485 165 0.0000 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-0.000004 0.000001 0Cu 2s 0.001655 -0.006534 0.809483 0.649771 0.000026 -0.000002 0Cu 3s -0.000683 0.002543 0.033148 0.026313 0.000036 -0.000000 0Cu 4s 0.000601 -0.002052 -0.014466 -0.010957 -0.000089 -0.000002 0Cu 5s -0.000678 0.002656 0.014975 0.011929 0.000599 0.000440 0Cu 6s -0.000060 -0.000095 -0.000049 -0.000756 -0.000771 0.000046 0Cu 1pz 0.000001 -0.000001 0.000072 0.000065 0.392998 -0.070177 0Cu 1px -0.000004 0.000003 -0.000192 -0.000177 0.295331 -0.041021 0Cu 1py -0.000001 0.000001 -0.000013 -0.000015 -0.851232 0.092645 0Cu 2pz -0.000006 0.000003 0.000042 -0.000005 0.010085 -0.001792 0Cu 2px 0.000018 -0.000010 -0.000144 0.000007 0.007585 -0.001047 0Cu 2py 0.000004 -0.000006 -0.000044 -0.000013 -0.021835 0.002331 0Cu 3pz 0.000018 -0.000008 -0.000127 0.000024 -0.002864 0.000482 0Cu 3px -0.000057 0.000033 0.000440 -0.000042 -0.002167 0.000276 0Cu 3py -0.000013 0.000017 0.000140 0.000039 0.006184 -0.000511 0Cu 1dz2 0.000003 0.000004 0.000099 0.000109 0.000011 0.000001 0Cu 1dxz 0.000004 0.000005 0.000130 0.000141 -0.000016 0.000002 0Cu 1dyz 0.000001 0.000001 0.000026 0.000029 -0.000021 -0.000007 0Cu 1dx2y2 -0.000005 -0.000007 -0.000195 -0.000210 -0.000022 -0.000010 0Cu 1dxy -0.000002 -0.000004 -0.000087 -0.000094 0.000046 0.000019 0Cu 2dz2 -0.000011 -0.000020 -0.000068 -0.000177 -0.000031 -0.000007 0Cu 2dxz -0.000014 -0.000023 -0.000078 -0.000219 0.000052 -0.000005 0Cu 2dyz -0.000003 -0.000006 -0.000021 -0.000052 0.000071 0.000032 0Cu 2dx2y2 0.000020 0.000035 0.000118 0.000324 0.000076 0.000044 0Cu 2dxy 0.000008 0.000020 0.000075 0.000162 -0.000149 -0.000087 0Cu 3dz2 0.000027 0.000099 0.000287 0.000653 0.000078 0.000024 0Cu 3dxz 0.000034 0.000122 0.000347 0.000811 -0.000133 0.000011 0Cu 3dyz 0.000008 0.000029 0.000082 0.000191 -0.000210 -0.000103 0Cu 3dx2y2 -0.000051 -0.000180 -0.000514 -0.001197 -0.000204 -0.000141 0Cu 3dxy -0.000018 -0.000089 -0.000285 -0.000565 0.000392 0.000275 0Cu 4pz -0.000084 0.000037 0.000603 -0.000143 0.002707 -0.000293 0Cu 4px 0.000274 -0.000166 -0.002162 0.000226 0.001996 -0.000209 0Cu 4py 0.000060 -0.000074 -0.000628 -0.000154 -0.005895 -0.000437 0Cu 4dz2 -0.000080 0.000208 0.001281 0.000802 0.000581 0.000015 0Cu 4dxz -0.000114 0.000308 0.001870 0.001200 -0.000066 0.000096 0Cu 4dyz -0.000018 0.000037 0.000252 0.000128 0.000886 -0.000319 0Cu 4dx2y2 0.000179 -0.000520 -0.003087 -0.002084 -0.000823 -0.000216 0Cu 4dxy 0.000075 -0.000241 -0.001396 -0.001008 0.000552 0.000398 0Cu 1f0 0.000001 0.000001 0.000001 0.000007 -0.000037 -0.000001 0Cu 1f+1 -0.000000 -0.000001 -0.000001 -0.000006 0.000007 -0.000003 0Cu 1f-1 -0.000000 -0.000000 -0.000001 -0.000002 -0.000023 -0.000004 0Cu 1f+2 -0.000001 -0.000001 -0.000002 -0.000009 -0.000042 0.000003 0Cu 1f-2 -0.000000 -0.000001 -0.000001 -0.000004 -0.000053 0.000003 0Cu 1f+3 -0.000001 -0.000002 -0.000003 -0.000011 0.000045 -0.000006 0Cu 1f-3 -0.000001 -0.000001 -0.000000 -0.000006 -0.000028 0.000007 1Cu 1s -0.967082 -0.245698 0.199593 -0.248654 -0.000000 -0.000005 1Cu 2s -0.006531 -0.001665 -0.649827 0.809438 0.000004 0.000032 1Cu 3s 0.002561 0.000613 -0.026674 0.032858 0.000008 0.000042 1Cu 4s -0.002090 -0.000451 0.011754 -0.013824 -0.000022 -0.000102 1Cu 5s 0.002657 0.000670 -0.012043 0.014869 0.000512 0.000580 1Cu 6s -0.000055 -0.000097 -0.000110 -0.000742 -0.000134 -0.000871 1Cu 1pz 0.000001 -0.000001 0.000057 -0.000080 -0.037031 -0.128511 1Cu 1px -0.000005 0.000002 -0.000149 0.000215 -0.034068 -0.229007 1Cu 1py -0.000002 0.000000 -0.000011 0.000018 0.111888 0.947193 1Cu 2pz -0.000005 0.000004 0.000042 -0.000004 -0.000971 -0.003291 1Cu 2px 0.000018 -0.000011 -0.000142 0.000024 -0.000885 -0.005882 1Cu 2py 0.000007 -0.000001 -0.000040 0.000022 0.002910 0.024284 1Cu 3pz 0.000015 -0.000012 -0.000129 0.000004 0.000342 0.000915 1Cu 3px -0.000056 0.000035 0.000439 -0.000053 0.000287 0.001679 1Cu 3py -0.000021 0.000004 0.000128 -0.000067 -0.000955 -0.006842 1Cu 1dz2 0.000002 0.000004 -0.000074 0.000128 0.000008 0.000002 1Cu 1dxz 0.000002 0.000005 -0.000097 0.000166 -0.000009 -0.000002 1Cu 1dyz 0.000001 0.000001 -0.000020 0.000036 -0.000013 -0.000017 1Cu 1dx2y2 -0.000003 -0.000008 0.000144 -0.000247 -0.000016 -0.000016 1Cu 1dxy -0.000003 -0.000004 0.000064 -0.000110 0.000026 0.000048 1Cu 2dz2 -0.000013 -0.000019 0.000028 -0.000189 -0.000030 -0.000000 1Cu 2dxz -0.000014 -0.000023 0.000029 -0.000230 0.000037 0.000007 1Cu 2dyz -0.000004 -0.000006 0.000011 -0.000057 0.000054 0.000053 1Cu 2dx2y2 0.000021 0.000035 -0.000045 0.000342 0.000066 0.000052 1Cu 2dxy 0.000014 0.000017 -0.000038 0.000174 -0.000105 -0.000148 1Cu 3dz2 0.000075 0.000071 -0.000142 0.000703 0.000088 0.000001 1Cu 3dxz 0.000090 0.000089 -0.000162 0.000866 -0.000111 -0.000014 1Cu 3dyz 0.000023 0.000021 -0.000044 0.000211 -0.000181 -0.000142 1Cu 3dx2y2 -0.000134 -0.000131 0.000242 -0.001280 -0.000202 -0.000132 1Cu 3dxy -0.000069 -0.000059 0.000153 -0.000610 0.000312 0.000386 1Cu 4pz -0.000071 0.000056 0.000616 0.000013 -0.000729 -0.000749 1Cu 4px 0.000276 -0.000163 -0.002162 0.000242 -0.000396 -0.001499 1Cu 4py 0.000094 -0.000018 -0.000582 0.000284 0.001725 0.006286 1Cu 4dz2 0.000220 0.000031 -0.001068 0.001067 0.000237 0.000243 1Cu 4dxz 0.000327 0.000047 -0.001574 0.001586 -0.000077 0.000202 1Cu 4dyz 0.000035 0.000004 -0.000176 0.000165 -0.000103 0.000353 1Cu 4dx2y2 -0.000546 -0.000092 0.002575 -0.002720 -0.000431 -0.000844 1Cu 4dxy -0.000250 -0.000049 0.001164 -0.001297 0.000472 0.000238 1Cu 1f0 -0.000001 -0.000001 -0.000001 -0.000007 0.000011 0.000036 1Cu 1f+1 0.000001 0.000001 0.000000 0.000006 0.000002 0.000001 1Cu 1f-1 0.000000 0.000000 -0.000000 0.000002 0.000006 0.000041 1Cu 1f+2 0.000001 0.000001 0.000000 0.000010 0.000009 0.000023 1Cu 1f-2 0.000000 0.000001 -0.000000 0.000004 0.000009 0.000055 1Cu 1f+3 0.000001 0.000001 -0.000000 0.000011 -0.000006 -0.000038 1Cu 1f-3 0.000000 0.000001 0.000001 0.000006 0.000001 0.000031 2C 1s 0.000000 0.000000 0.000001 0.000001 -0.000001 0.000000 2C 2s -0.000000 -0.000001 -0.000002 -0.000004 0.000002 -0.000002 2C 3s -0.000023 -0.000030 -0.000003 -0.000276 -0.000052 0.000222 2C 4s 0.000148 0.000209 0.000074 0.001863 0.000251 -0.001258 2C 5s 0.000074 0.000206 0.000434 0.001133 -0.000931 0.001917 2C 1pz -0.000000 -0.000001 -0.000001 -0.000009 0.000003 0.000016 2C 1px -0.000001 0.000002 0.000012 0.000007 -0.000003 0.000002 2C 1py -0.000003 -0.000004 -0.000001 -0.000030 -0.000011 0.000017 2C 2pz 0.000062 0.000079 -0.000009 0.000740 0.000087 -0.000689 2C 2px 0.000002 0.000005 0.000030 0.000047 0.000104 -0.000073 2C 2py 0.000054 0.000084 0.000058 0.000708 0.000118 -0.000374 2C 3pz 0.000045 0.000089 0.000117 0.000613 -0.000141 0.000584 2C 3px 0.000024 0.000043 0.000043 0.000327 -0.000281 -0.000138 2C 3py -0.000007 -0.000011 -0.000008 -0.000135 0.000056 -0.000095 2C 1dz2 0.000003 0.000002 -0.000012 0.000023 0.000012 -0.000038 2C 1dxz -0.000002 0.000002 0.000021 0.000001 0.000007 0.000001 2C 1dyz 0.000003 0.000006 0.000008 0.000047 -0.000002 -0.000011 2C 1dx2y2 -0.000001 0.000001 0.000007 -0.000000 0.000017 -0.000007 2C 1dxy 0.000000 0.000003 0.000009 0.000016 0.000003 -0.000009 2C 2dz2 0.000016 0.000030 0.000034 0.000244 -0.000005 -0.000049 2C 2dxz 0.000020 0.000023 -0.000011 0.000207 -0.000023 -0.000083 2C 2dyz 0.000015 0.000008 -0.000043 0.000127 0.000100 -0.000278 2C 2dx2y2 -0.000009 -0.000024 -0.000049 -0.000165 -0.000064 0.000111 2C 2dxy -0.000005 -0.000003 0.000015 -0.000031 -0.000027 -0.000091 2C 1f0 0.000001 0.000003 0.000003 0.000019 0.000000 0.000007 2C 1f+1 0.000002 0.000002 -0.000003 0.000020 -0.000004 -0.000018 2C 1f-1 0.000005 0.000009 0.000008 0.000071 0.000008 -0.000039 2C 1f+2 -0.000003 -0.000003 0.000004 -0.000025 -0.000013 0.000022 2C 1f-2 0.000003 0.000003 -0.000004 0.000032 0.000002 -0.000019 2C 1f+3 0.000000 0.000001 0.000002 0.000006 0.000005 -0.000005 2C 1f-3 -0.000001 0.000001 0.000006 0.000002 0.000006 -0.000005 3C 1s 0.000000 0.000000 -0.000000 0.000002 -0.000002 0.000003 3C 2s -0.000001 -0.000001 0.000002 -0.000006 0.000007 -0.000009 3C 3s -0.000016 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0.000113 34O 1f0 -0.000005 -0.000001 0.000024 -0.000023 0.000010 -0.000018 34O 1f+1 0.000001 -0.000000 -0.000006 0.000003 -0.000007 0.000003 34O 1f-1 -0.000001 0.000001 0.000006 0.000002 -0.000003 -0.000003 34O 1f+2 -0.000004 -0.000000 0.000015 -0.000014 -0.000019 -0.000040 34O 1f-2 -0.000006 -0.000003 0.000017 -0.000036 -0.000002 -0.000010 34O 1f+3 0.000007 0.000002 -0.000025 0.000036 -0.000015 0.000017 34O 1f-3 -0.000001 0.000001 0.000008 0.000002 -0.000015 -0.000033 35O 1s 0.000000 -0.000001 -0.000003 -0.000004 -0.000000 -0.000002 35O 2s -0.000000 0.000004 0.000012 0.000018 0.000001 0.000008 35O 3s -0.000004 -0.000034 -0.000106 -0.000212 0.000002 -0.000043 35O 4s 0.000138 0.000170 -0.000068 0.001507 0.000016 0.000237 35O 5s -0.000995 -0.000336 0.004036 -0.005802 -0.000464 -0.000882 35O 1pz -0.000012 -0.000001 0.000058 -0.000046 -0.000021 -0.000014 35O 1px 0.000010 -0.000002 -0.000060 0.000026 -0.000002 0.000006 35O 1py -0.000004 -0.000002 0.000015 -0.000023 0.000030 0.000027 35O 2pz 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0.000112 -0.000149 -0.000040 -0.000009 35O 1f0 0.000000 -0.000001 -0.000001 -0.000004 0.000005 0.000013 35O 1f+1 0.000005 0.000002 -0.000016 0.000028 0.000008 0.000013 35O 1f-1 0.000008 0.000001 -0.000035 0.000036 0.000003 -0.000011 35O 1f+2 -0.000004 -0.000002 0.000014 -0.000023 0.000014 0.000034 35O 1f-2 0.000004 0.000003 -0.000012 0.000030 0.000005 0.000012 35O 1f+3 0.000003 0.000001 -0.000012 0.000013 -0.000005 -0.000004 35O 1f-3 0.000003 0.000000 -0.000013 0.000009 -0.000000 -0.000009 6 7 8 9 10 11 -33.91392 -33.91390 -33.90310 -33.90309 -19.07876 -19.07873 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000001 0.000006 0.000100 0.000027 -0.000002 0.000001 0Cu 2s -0.000007 -0.000028 -0.000258 -0.000133 -0.000008 0.000006 0Cu 3s -0.000007 -0.000030 0.000202 -0.000139 -0.000042 0.000028 0Cu 4s 0.000018 0.000069 -0.000451 0.000348 0.000116 -0.000086 0Cu 5s -0.000187 -0.000326 0.001091 -0.000239 0.002234 0.001722 0Cu 6s 0.000122 0.000466 -0.002980 -0.000583 -0.000611 -0.000010 0Cu 1pz 0.178052 0.837263 0.279090 0.106589 -0.000000 -0.000002 0Cu 1px 0.033679 0.181328 -0.865644 -0.330581 0.000002 0.000005 0Cu 1py 0.119848 0.447316 -0.171504 -0.065449 0.000001 -0.000001 0Cu 2pz 0.004613 0.021476 0.007079 0.002695 0.000002 0.000008 0Cu 2px 0.000876 0.004640 -0.021937 -0.008354 -0.000010 -0.000021 0Cu 2py 0.003081 0.011466 -0.004331 -0.001654 -0.000004 0.000004 0Cu 3pz -0.001454 -0.006074 -0.002098 -0.000748 -0.000006 -0.000034 0Cu 3px -0.000289 -0.001286 0.006444 0.002303 0.000029 0.000093 0Cu 3py -0.000896 -0.003224 0.001226 0.000455 0.000013 -0.000007 0Cu 1dz2 0.000018 0.000021 -0.000018 0.000004 -0.000003 -0.000005 0Cu 1dxz -0.000030 -0.000031 -0.000021 0.000006 -0.000002 -0.000008 0Cu 1dyz -0.000006 0.000000 -0.000005 0.000001 -0.000001 -0.000001 0Cu 1dx2y2 -0.000006 -0.000006 0.000034 -0.000008 0.000002 0.000010 0Cu 1dxy -0.000015 -0.000024 0.000017 -0.000003 0.000003 0.000004 0Cu 2dz2 -0.000069 -0.000064 0.000030 -0.000047 0.000013 0.000020 0Cu 2dxz 0.000121 0.000091 0.000026 -0.000069 0.000010 0.000029 0Cu 2dyz 0.000028 0.000006 0.000011 -0.000011 0.000006 0.000003 0Cu 2dx2y2 0.000026 0.000020 -0.000050 0.000100 -0.000014 -0.000039 0Cu 2dxy 0.000056 0.000076 -0.000040 0.000035 -0.000015 -0.000013 0Cu 3dz2 0.000195 0.000154 -0.000146 0.000250 -0.000099 0.000083 0Cu 3dxz -0.000363 -0.000227 -0.000155 0.000350 -0.000101 0.000124 0Cu 3dyz -0.000123 -0.000041 -0.000045 0.000060 -0.000040 0.000025 0Cu 3dx2y2 -0.000087 -0.000060 0.000261 -0.000517 0.000146 -0.000192 0Cu 3dxy -0.000174 -0.000205 0.000148 -0.000201 0.000091 -0.000069 0Cu 4pz 0.002256 0.005590 0.002306 0.000426 0.000278 0.000465 0Cu 4px 0.000570 0.001140 -0.006709 -0.001212 -0.000907 -0.001450 0Cu 4py 0.000961 0.002911 -0.000972 -0.000225 -0.000204 -0.000239 0Cu 4dz2 0.000452 0.000805 0.000147 0.000744 -0.000598 0.002672 0Cu 4dxz -0.000682 -0.000635 0.000400 0.001199 -0.000783 0.003548 0Cu 4dyz 0.000248 0.001723 -0.000073 0.000073 -0.000162 0.000699 0Cu 4dx2y2 -0.000018 0.000429 -0.000345 -0.001733 0.001199 -0.004918 0Cu 4dxy 0.000014 0.000634 0.000598 -0.000287 0.000532 -0.001560 0Cu 1f0 -0.000002 0.000007 0.000012 0.000014 0.000000 -0.000007 0Cu 1f+1 0.000002 0.000028 -0.000009 -0.000012 -0.000000 0.000005 0Cu 1f-1 0.000021 0.000065 -0.000000 -0.000002 0.000000 0.000000 0Cu 1f+2 -0.000014 -0.000053 -0.000014 -0.000017 -0.000001 0.000009 0Cu 1f-2 0.000007 0.000017 -0.000005 -0.000008 -0.000000 0.000002 0Cu 1f+3 0.000005 0.000015 -0.000016 -0.000020 -0.000001 0.000011 0Cu 1f-3 0.000001 0.000014 -0.000012 -0.000014 -0.000000 0.000004 1Cu 1s 0.000004 -0.000001 -0.000047 0.000093 0.000002 -0.000002 1Cu 2s -0.000020 0.000005 0.000074 -0.000283 0.000006 -0.000007 1Cu 3s -0.000019 0.000004 -0.000237 0.000058 0.000032 -0.000040 1Cu 4s 0.000043 -0.000008 0.000560 -0.000104 -0.000096 0.000109 1Cu 5s -0.000250 -0.000183 -0.000900 0.000652 0.001550 0.002353 1Cu 6s 0.000225 -0.000064 0.001548 -0.002610 0.000042 -0.000609 1Cu 1pz -0.913077 0.200811 0.106669 -0.279352 0.000002 0.000001 1Cu 1px -0.258371 0.051737 -0.330541 0.865590 -0.000005 -0.000002 1Cu 1py -0.183420 0.065893 -0.065485 0.171362 0.000001 -0.000001 1Cu 2pz -0.023440 0.005114 0.002712 -0.007081 -0.000008 -0.000003 1Cu 2px -0.006624 0.001314 -0.008394 0.021920 0.000020 0.000012 1Cu 2py -0.004708 0.001669 -0.001653 0.004328 -0.000004 0.000004 1Cu 3pz 0.006688 -0.001324 -0.000842 0.002066 0.000034 0.000009 1Cu 3px 0.001869 -0.000331 0.002578 -0.006337 -0.000090 -0.000036 1Cu 3py 0.001344 -0.000403 0.000478 -0.001218 0.000008 -0.000012 1Cu 1dz2 0.000029 0.000005 0.000015 -0.000011 -0.000005 -0.000003 1Cu 1dxz -0.000043 -0.000013 0.000019 -0.000012 -0.000007 -0.000002 1Cu 1dyz -0.000007 -0.000002 0.000004 -0.000004 -0.000001 -0.000001 1Cu 1dx2y2 -0.000013 0.000001 -0.000029 0.000020 0.000010 0.000003 1Cu 1dxy -0.000016 -0.000010 -0.000013 0.000011 0.000003 0.000003 1Cu 2dz2 -0.000090 -0.000029 -0.000056 -0.000008 0.000018 0.000015 1Cu 2dxz 0.000140 0.000065 -0.000069 -0.000027 0.000028 0.000013 1Cu 2dyz 0.000032 0.000009 -0.000017 0.000003 0.000003 0.000006 1Cu 2dx2y2 0.000043 -0.000001 0.000108 0.000029 -0.000037 -0.000017 1Cu 2dxy 0.000058 0.000047 0.000052 -0.000006 -0.000013 -0.000016 1Cu 3dz2 0.000229 0.000092 0.000286 0.000053 0.000092 -0.000091 1Cu 3dxz -0.000374 -0.000215 0.000364 0.000119 0.000133 -0.000092 1Cu 3dyz -0.000128 -0.000051 0.000081 -0.000000 0.000030 -0.000035 1Cu 3dx2y2 -0.000125 -0.000001 -0.000560 -0.000149 -0.000203 0.000131 1Cu 3dxy -0.000174 -0.000159 -0.000247 -0.000027 -0.000076 0.000087 1Cu 4pz -0.006505 0.000468 0.001224 -0.002017 -0.000442 -0.000313 1Cu 4px -0.001787 0.000032 -0.003566 0.005803 0.001375 0.001017 1Cu 4py -0.001310 -0.000033 -0.000480 0.000882 0.000221 0.000222 1Cu 4dz2 0.001032 0.000022 0.000454 0.000597 0.002735 -0.000391 1Cu 4dxz -0.000841 -0.000346 0.000628 0.001098 0.003606 -0.000505 1Cu 4dyz 0.001875 -0.000474 0.000089 -0.000002 0.000784 -0.000116 1Cu 4dx2y2 0.000139 -0.000094 -0.001064 -0.001403 -0.004993 0.000810 1Cu 4dxy 0.000644 -0.000390 -0.000615 0.000249 -0.001581 0.000408 1Cu 1f0 0.000005 0.000002 -0.000002 -0.000018 0.000007 0.000000 1Cu 1f+1 -0.000027 0.000010 0.000003 0.000015 -0.000005 -0.000000 1Cu 1f-1 -0.000059 0.000007 0.000001 0.000002 -0.000000 -0.000000 1Cu 1f+2 0.000063 -0.000012 0.000004 0.000022 -0.000009 -0.000000 1Cu 1f-2 -0.000003 -0.000000 0.000002 0.000009 -0.000002 -0.000000 1Cu 1f+3 -0.000028 0.000003 0.000004 0.000025 -0.000011 0.000000 1Cu 1f-3 -0.000004 0.000005 0.000003 0.000018 -0.000004 -0.000000 2C 1s 0.000002 -0.000003 0.000001 0.000003 -0.000000 -0.000000 2C 2s -0.000008 0.000008 -0.000005 -0.000010 0.000002 0.000002 2C 3s -0.000264 0.000471 -0.000172 -0.000398 0.000027 -0.000002 2C 4s 0.001691 -0.002868 0.001161 0.002656 -0.000260 -0.000194 2C 5s -0.003591 0.003665 -0.001026 -0.000807 0.000701 0.000106 2C 1pz -0.000015 0.000044 -0.000017 -0.000042 -0.000010 0.000001 2C 1px -0.000021 0.000000 -0.000002 -0.000012 0.000012 -0.000010 2C 1py -0.000012 0.000016 -0.000007 -0.000022 0.000000 -0.000003 2C 2pz 0.000892 -0.001399 0.000706 0.001538 -0.000062 -0.000211 2C 2px 0.000175 -0.000367 0.000066 0.000353 -0.000045 0.000036 2C 2py 0.000546 -0.000864 0.000384 0.000934 -0.000098 -0.000144 2C 3pz -0.000727 0.000483 -0.000106 -0.000012 0.000382 0.000003 2C 3px 0.000162 0.000375 -0.000249 0.000026 -0.000477 0.000461 2C 3py -0.000649 0.000598 -0.000065 0.000133 -0.000036 0.000093 2C 1dz2 0.000029 -0.000015 0.000017 0.000025 -0.000016 0.000003 2C 1dxz -0.000015 -0.000029 -0.000002 0.000017 0.000017 -0.000017 2C 1dyz 0.000030 -0.000051 0.000016 0.000037 -0.000002 -0.000008 2C 1dx2y2 -0.000021 0.000009 -0.000009 -0.000016 0.000007 0.000003 2C 1dxy -0.000004 -0.000015 -0.000006 0.000007 0.000008 -0.000006 2C 2dz2 0.000188 -0.000396 0.000209 0.000347 0.000053 -0.000104 2C 2dxz 0.000182 -0.000063 -0.000034 0.000177 -0.000133 0.000053 2C 2dyz 0.000310 -0.000490 0.000269 0.000554 -0.000013 -0.000055 2C 2dx2y2 -0.000022 0.000087 -0.000052 -0.000142 0.000024 0.000040 2C 2dxy 0.000132 -0.000049 -0.000029 0.000147 -0.000090 0.000061 2C 1f0 -0.000001 -0.000038 0.000044 0.000016 0.000009 -0.000014 2C 1f+1 0.000025 -0.000006 -0.000013 0.000050 -0.000016 -0.000000 2C 1f-1 0.000058 -0.000101 0.000046 0.000079 -0.000003 -0.000001 2C 1f+2 -0.000018 0.000046 -0.000037 -0.000046 -0.000003 0.000010 2C 1f-2 0.000042 -0.000029 -0.000021 0.000047 -0.000014 0.000012 2C 1f+3 0.000011 -0.000004 -0.000016 0.000005 -0.000003 0.000002 2C 1f-3 -0.000005 -0.000012 0.000017 0.000025 -0.000004 -0.000002 3C 1s -0.000000 0.000000 0.000001 0.000003 -0.000001 -0.000001 3C 2s 0.000002 -0.000002 -0.000004 -0.000010 0.000003 0.000003 3C 3s -0.000205 0.000108 -0.000188 -0.000391 -0.000002 0.000022 3C 4s 0.001163 -0.000606 0.001236 0.002616 -0.000197 -0.000265 3C 5s -0.000784 0.001696 0.000099 -0.001224 0.000289 0.000776 3C 1pz -0.000016 0.000010 -0.000012 -0.000016 -0.000004 0.000000 3C 1px -0.000004 0.000010 -0.000003 -0.000015 0.000009 -0.000014 3C 1py 0.000016 -0.000001 0.000020 0.000041 0.000005 0.000002 3C 2pz 0.000369 -0.000155 0.000415 0.000794 -0.000115 -0.000086 3C 2px 0.000085 -0.000165 0.000180 0.000593 -0.000134 -0.000003 3C 2py -0.000584 0.000321 -0.000697 -0.001528 0.000180 0.000114 3C 3pz -0.000029 -0.000170 0.000142 0.000021 0.000150 -0.000100 3C 3px 0.000388 0.000132 -0.000117 0.000145 -0.000430 0.000546 3C 3py 0.000246 -0.000455 -0.000165 0.000133 -0.000286 -0.000175 3C 1dz2 -0.000018 0.000024 0.000001 -0.000004 -0.000000 0.000003 3C 1dxz -0.000001 0.000015 0.000003 0.000018 0.000001 -0.000005 3C 1dyz -0.000018 0.000002 -0.000018 -0.000030 0.000011 -0.000004 3C 1dx2y2 -0.000020 0.000015 -0.000017 -0.000026 0.000015 -0.000002 3C 1dxy 0.000003 0.000007 -0.000002 -0.000026 -0.000011 0.000023 3C 2dz2 -0.000033 -0.000066 -0.000004 -0.000149 0.000036 -0.000039 3C 2dxz 0.000134 -0.000086 0.000020 0.000198 -0.000087 0.000039 3C 2dyz -0.000167 0.000168 -0.000248 -0.000482 0.000008 0.000064 3C 2dx2y2 -0.000055 0.000024 -0.000215 -0.000291 -0.000009 0.000101 3C 2dxy -0.000156 0.000068 -0.000060 -0.000364 0.000132 -0.000087 3C 1f0 -0.000013 0.000010 -0.000016 -0.000035 -0.000001 0.000000 3C 1f+1 0.000001 -0.000007 0.000015 0.000017 0.000000 -0.000004 3C 1f-1 -0.000004 0.000010 -0.000013 0.000004 -0.000003 -0.000002 3C 1f+2 -0.000019 0.000012 -0.000056 -0.000046 -0.000013 0.000014 3C 1f-2 -0.000025 0.000020 -0.000005 -0.000064 0.000009 -0.000001 3C 1f+3 0.000033 -0.000008 -0.000004 0.000079 -0.000017 0.000006 3C 1f-3 -0.000000 0.000003 -0.000048 -0.000021 -0.000000 0.000017 4C 1s 0.000007 -0.000012 0.000001 0.000002 -0.000003 -0.000002 4C 2s -0.000030 0.000048 -0.000004 -0.000008 0.000015 0.000011 4C 3s 0.000833 -0.001119 0.000011 0.000117 -0.000099 0.000072 4C 4s -0.003634 0.004498 0.000467 0.000295 0.000036 -0.000739 4C 5s -0.000674 -0.001078 0.000772 0.001042 -0.001891 -0.002060 4C 1pz -0.000037 0.000064 -0.000021 -0.000114 -0.000008 0.000011 4C 1px -0.000006 0.000032 -0.000087 0.000011 0.000016 0.000001 4C 1py -0.000023 0.000049 -0.000052 -0.000059 0.000002 -0.000005 4C 2pz 0.000614 -0.000836 0.000666 0.002106 -0.000167 -0.000331 4C 2px -0.000240 -0.001080 0.001116 0.000086 0.000069 -0.000296 4C 2py 0.000239 -0.000887 0.000846 0.001246 -0.000064 -0.000253 4C 3pz -0.002994 0.001972 -0.000996 0.000148 -0.000828 0.000162 4C 3px -0.000594 -0.000313 0.001333 -0.000443 0.002219 -0.001973 4C 3py -0.001632 0.000830 -0.000081 -0.000178 0.000343 -0.000682 4C 1dz2 0.000045 -0.000022 -0.000019 0.000046 -0.000017 0.000002 4C 1dxz -0.000000 -0.000042 0.000068 -0.000006 0.000004 -0.000019 4C 1dyz 0.000046 -0.000063 0.000032 0.000071 0.000001 -0.000008 4C 1dx2y2 -0.000030 0.000026 0.000001 -0.000016 0.000007 0.000002 4C 1dxy -0.000003 -0.000024 0.000051 -0.000004 0.000011 -0.000019 4C 2dz2 -0.000075 0.000533 -0.000298 -0.000735 0.000154 0.000176 4C 2dxz -0.000122 -0.000435 -0.000308 -0.000453 0.000039 0.000244 4C 2dyz -0.000624 0.000898 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5C 1px 0.000003 -0.000001 -0.000097 -0.000001 0.000010 -0.000020 5C 1py 0.000034 -0.000017 0.000028 0.000114 0.000001 -0.000004 5C 2pz 0.000494 -0.000179 0.000247 0.001316 -0.000285 -0.000074 5C 2px -0.000369 0.000055 0.001269 0.000278 0.000045 -0.000046 5C 2py -0.000656 0.000277 -0.000700 -0.002125 0.000357 0.000156 5C 3pz 0.000024 0.001283 -0.000205 0.000003 -0.000703 0.000714 5C 3px -0.000461 0.000942 0.001535 -0.000919 0.001949 -0.001936 5C 3py -0.000674 -0.000706 -0.000059 0.000130 0.000558 -0.000442 5C 1dz2 0.000018 0.000002 -0.000030 0.000004 0.000001 -0.000004 5C 1dxz -0.000016 -0.000017 0.000036 -0.000002 0.000003 -0.000013 5C 1dyz -0.000025 0.000019 0.000001 -0.000076 0.000018 0.000000 5C 1dx2y2 -0.000016 0.000001 0.000020 -0.000051 0.000018 0.000003 5C 1dxy -0.000008 -0.000007 -0.000071 -0.000011 -0.000014 0.000014 5C 2dz2 0.000136 -0.000136 0.000012 -0.000047 0.000100 0.000043 5C 2dxz -0.000080 0.000064 -0.000247 -0.000472 0.000191 0.000163 5C 2dyz 0.000187 -0.000209 0.000278 0.000701 -0.000049 -0.000010 5C 2dx2y2 -0.000036 -0.000011 0.000390 0.000885 -0.000346 -0.000112 5C 2dxy 0.000398 -0.000045 0.000328 0.000608 -0.000089 -0.000176 5C 1f0 -0.000030 -0.000000 -0.000039 -0.000045 0.000020 0.000008 5C 1f+1 0.000028 0.000017 0.000000 -0.000012 0.000016 0.000004 5C 1f-1 -0.000005 -0.000001 0.000026 -0.000014 0.000010 -0.000010 5C 1f+2 -0.000031 -0.000001 0.000032 -0.000079 0.000014 -0.000007 5C 1f-2 -0.000014 0.000007 -0.000040 -0.000020 -0.000034 0.000010 5C 1f+3 -0.000001 -0.000048 0.000066 0.000004 0.000024 -0.000013 5C 1f-3 -0.000083 0.000037 0.000057 -0.000038 -0.000008 -0.000022 6C 1s -0.000004 0.000002 0.000001 0.000002 -0.000003 -0.000002 6C 2s 0.000016 -0.000008 -0.000004 -0.000007 0.000015 0.000012 6C 3s -0.000485 0.000160 0.000058 0.000099 -0.000110 0.000042 6C 4s 0.002204 -0.000622 0.000178 0.000399 0.000123 -0.000600 6C 5s 0.000792 0.000743 0.000713 0.001102 -0.001600 -0.001829 6C 1pz -0.000012 0.000010 0.000045 0.000050 -0.000000 -0.000006 6C 1px -0.000007 -0.000005 -0.000064 0.000073 0.000021 -0.000008 6C 1py 0.000024 -0.000023 -0.000066 -0.000097 0.000004 -0.000000 6C 2pz 0.000151 -0.000304 -0.000809 -0.001062 0.000053 0.000300 6C 2px 0.000217 0.000227 0.000636 -0.001137 0.000044 -0.000051 6C 2py -0.000319 0.000428 0.001114 0.001937 -0.000128 -0.000380 6C 3pz -0.001640 0.000399 -0.000111 0.000152 -0.000804 0.000687 6C 3px -0.001009 0.000579 0.001727 -0.000535 0.002041 -0.001775 6C 3py 0.001912 0.000660 -0.000176 -0.000044 0.000546 -0.000588 6C 1dz2 0.000011 0.000015 0.000023 -0.000019 -0.000004 0.000001 6C 1dxz -0.000035 -0.000011 -0.000025 0.000025 -0.000014 0.000002 6C 1dyz 0.000026 -0.000016 -0.000058 -0.000050 -0.000001 0.000018 6C 1dx2y2 0.000011 -0.000003 -0.000051 -0.000019 0.000002 0.000018 6C 1dxy 0.000006 -0.000005 0.000038 -0.000061 0.000015 -0.000013 6C 2dz2 -0.000231 0.000050 -0.000042 -0.000024 0.000033 0.000106 6C 2dxz -0.000002 -0.000038 -0.000185 -0.000497 0.000148 0.000208 6C 2dyz -0.000463 0.000117 0.000343 0.000673 -0.000009 -0.000044 6C 2dx2y2 -0.000042 0.000023 0.000398 0.000881 -0.000082 -0.000359 6C 2dxy 0.000034 0.000223 0.000234 0.000651 -0.000170 -0.000109 6C 1f0 0.000009 0.000034 0.000007 0.000059 -0.000006 -0.000021 6C 1f+1 0.000007 -0.000004 0.000009 0.000008 -0.000002 -0.000017 6C 1f-1 0.000005 -0.000011 0.000027 -0.000010 0.000011 -0.000010 6C 1f+2 0.000010 -0.000006 0.000080 0.000029 0.000008 -0.000013 6C 1f-2 -0.000047 0.000007 -0.000011 0.000043 -0.000013 0.000034 6C 1f+3 0.000107 -0.000011 0.000041 -0.000051 0.000016 -0.000023 6C 1f-3 -0.000025 0.000047 0.000067 -0.000018 0.000021 0.000010 7C 1s -0.000007 0.000012 0.000001 0.000002 -0.000002 -0.000003 7C 2s 0.000027 -0.000050 -0.000003 -0.000008 0.000010 0.000016 7C 3s -0.000542 0.001326 0.000071 0.000091 0.000086 -0.000096 7C 4s 0.001974 -0.005647 -0.000045 0.000518 -0.000766 -0.000005 7C 5s -0.001322 -0.000027 0.000270 0.001269 -0.001984 -0.001962 7C 1pz -0.000034 0.000065 0.000072 0.000091 -0.000011 0.000007 7C 1px -0.000023 0.000020 -0.000065 0.000057 0.000000 -0.000016 7C 1py -0.000032 0.000045 0.000009 0.000078 0.000005 -0.000002 7C 2pz 0.000400 -0.000979 -0.001133 -0.001898 0.000318 0.000188 7C 2px 0.001012 -0.000245 0.000680 -0.000879 0.000309 -0.000044 7C 2py 0.000634 -0.000638 -0.000366 -0.001457 0.000253 0.000082 7C 3pz -0.000338 0.003560 -0.000826 0.000677 -0.000184 0.000766 7C 3px 0.000541 0.000425 0.001205 -0.000706 0.002167 -0.002047 7C 3py 0.000355 0.002050 0.000048 0.000193 0.000741 -0.000309 7C 1dz2 0.000001 0.000050 0.000046 0.000017 0.000004 -0.000017 7C 1dxz -0.000039 0.000020 -0.000050 0.000047 -0.000019 0.000002 7C 1dyz -0.000034 0.000075 0.000032 0.000072 -0.000008 0.000000 7C 1dx2y2 0.000004 -0.000041 -0.000012 -0.000010 0.000002 0.000007 7C 1dxy -0.000019 0.000003 -0.000037 0.000035 -0.000020 0.000009 7C 2dz2 0.000401 -0.000306 -0.000346 -0.000709 0.000163 0.000167 7C 2dxz -0.000391 0.000062 -0.000136 -0.000536 0.000243 0.000056 7C 2dyz 0.000466 -0.001023 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35O 3py -0.000791 0.000131 0.000456 -0.000930 0.001175 -0.000323 35O 1dz2 0.000057 -0.000031 -0.000014 0.000003 0.000011 -0.000004 35O 1dxz 0.000035 0.000017 0.000040 -0.000018 -0.000005 0.000003 35O 1dyz 0.000037 -0.000032 -0.000007 0.000001 -0.000002 -0.000006 35O 1dx2y2 -0.000014 0.000002 -0.000011 0.000006 -0.000016 -0.000001 35O 1dxy 0.000011 0.000009 0.000017 -0.000006 -0.000019 -0.000000 35O 2dz2 -0.000131 0.000011 0.000036 0.000017 -0.000076 0.000011 35O 2dxz -0.000106 -0.000092 -0.000167 0.000023 0.000041 0.000005 35O 2dyz -0.000002 0.000077 0.000010 -0.000024 0.000018 0.000029 35O 2dx2y2 0.000034 0.000123 0.000069 -0.000044 0.000089 0.000001 35O 2dxy -0.000009 0.000049 -0.000058 -0.000028 0.000123 0.000009 35O 1f0 0.000032 0.000007 -0.000004 0.000018 -0.000000 -0.000003 35O 1f+1 -0.000007 -0.000011 0.000002 0.000003 -0.000004 -0.000000 35O 1f-1 0.000039 -0.000013 -0.000002 0.000015 0.000002 -0.000003 35O 1f+2 -0.000020 -0.000005 -0.000005 -0.000018 -0.000003 0.000006 35O 1f-2 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0.000002 0.000001 0Cu 2px -0.000011 0.000004 -0.000008 0.000005 0.000015 -0.000005 0Cu 2py -0.000009 0.000011 0.000004 -0.000010 -0.000012 0.000013 0Cu 3pz 0.000047 0.000011 -0.000046 -0.000051 -0.000007 -0.000047 0Cu 3px 0.000022 -0.000005 0.000012 -0.000030 -0.000033 -0.000008 0Cu 3py 0.000024 0.000013 -0.000017 -0.000017 0.000036 0.000028 0Cu 1dz2 0.000004 -0.000006 0.000008 -0.000005 0.000004 -0.000001 0Cu 1dxz 0.000003 0.000002 -0.000002 -0.000002 -0.000004 0.000004 0Cu 1dyz 0.000011 -0.000007 0.000011 -0.000008 0.000009 -0.000008 0Cu 1dx2y2 -0.000001 0.000002 -0.000002 0.000004 0.000003 -0.000005 0Cu 1dxy 0.000006 0.000001 0.000001 -0.000005 0.000008 -0.000001 0Cu 2dz2 -0.000023 0.000058 -0.000039 0.000047 -0.000013 0.000013 0Cu 2dxz -0.000013 -0.000005 0.000001 0.000025 0.000019 -0.000028 0Cu 2dyz -0.000050 0.000081 -0.000053 0.000086 -0.000040 0.000084 0Cu 2dx2y2 0.000008 -0.000022 0.000013 -0.000027 -0.000019 0.000052 0Cu 2dxy -0.000020 0.000004 -0.000007 0.000037 -0.000031 0.000027 0Cu 3dz2 0.000173 -0.000091 0.000159 -0.000054 0.000015 -0.000004 0Cu 3dxz 0.000047 0.000051 0.000086 -0.000058 -0.000095 0.000034 0Cu 3dyz 0.000264 -0.000084 0.000240 -0.000108 0.000212 -0.000118 0Cu 3dx2y2 -0.000093 0.000031 -0.000105 0.000051 0.000177 -0.000092 0Cu 3dxy 0.000034 0.000031 0.000050 -0.000074 0.000121 -0.000000 0Cu 4pz -0.000776 0.001005 0.000617 -0.000836 0.000397 -0.000397 0Cu 4px -0.000085 0.000296 0.000175 0.000021 0.000218 -0.000464 0Cu 4py -0.000445 0.000738 0.000364 -0.000627 -0.000716 0.000868 0Cu 4dz2 -0.000291 0.000536 -0.000166 0.001008 -0.000262 0.000480 0Cu 4dxz 0.000161 0.000661 -0.000073 -0.000122 -0.000021 -0.000680 0Cu 4dyz -0.000732 0.001037 -0.000716 0.001732 -0.000733 0.001366 0Cu 4dx2y2 -0.000110 -0.000499 -0.000121 -0.000315 -0.000115 0.000529 0Cu 4dxy -0.000284 0.000514 -0.000391 0.000335 -0.000140 0.000914 0Cu 1f0 -0.000001 -0.000003 0.000002 -0.000003 -0.000004 -0.000002 0Cu 1f+1 -0.000003 0.000002 0.000003 0.000003 0.000002 -0.000000 0Cu 1f-1 -0.000007 -0.000004 0.000007 0.000002 -0.000002 -0.000002 0Cu 1f+2 0.000004 0.000003 -0.000006 -0.000001 -0.000003 -0.000005 0Cu 1f-2 -0.000002 0.000002 0.000002 0.000005 -0.000005 0.000000 0Cu 1f+3 -0.000002 0.000002 -0.000000 0.000003 0.000006 -0.000001 0Cu 1f-3 -0.000003 -0.000000 0.000001 -0.000000 -0.000003 -0.000004 1Cu 1s -0.000001 0.000003 -0.000001 0.000003 0.000001 -0.000003 1Cu 2s -0.000007 0.000010 -0.000009 0.000010 0.000008 -0.000009 1Cu 3s -0.000020 0.000061 -0.000029 0.000060 0.000026 -0.000059 1Cu 4s 0.000057 -0.000148 0.000079 -0.000147 -0.000071 0.000145 1Cu 5s 0.000401 0.001062 0.000182 0.000932 -0.000257 -0.000965 1Cu 6s -0.000213 0.000183 0.000095 0.000054 -0.000017 -0.000123 1Cu 1pz 0.000006 -0.000003 -0.000003 0.000004 -0.000001 0.000000 1Cu 1px 0.000001 -0.000002 0.000001 -0.000002 -0.000002 0.000003 1Cu 1py 0.000004 -0.000002 -0.000003 0.000001 0.000005 -0.000003 1Cu 2pz -0.000018 0.000015 0.000005 -0.000017 -0.000001 -0.000002 1Cu 2px -0.000005 0.000011 -0.000005 0.000007 0.000006 -0.000015 1Cu 2py -0.000011 0.000010 0.000010 -0.000005 -0.000014 0.000012 1Cu 3pz -0.000014 -0.000043 0.000053 0.000047 0.000046 0.000009 1Cu 3px 0.000004 -0.000019 0.000031 -0.000010 0.000005 0.000033 1Cu 3py -0.000013 -0.000023 0.000018 0.000016 -0.000026 -0.000038 1Cu 1dz2 -0.000007 0.000004 -0.000005 0.000008 -0.000002 0.000004 1Cu 1dxz 0.000002 0.000003 -0.000002 -0.000002 0.000004 -0.000004 1Cu 1dyz -0.000007 0.000011 -0.000009 0.000010 -0.000009 0.000008 1Cu 1dx2y2 0.000002 -0.000001 0.000004 -0.000001 -0.000005 0.000002 1Cu 1dxy 0.000001 0.000006 -0.000005 0.000001 -0.000002 0.000008 1Cu 2dz2 0.000061 -0.000019 0.000050 -0.000033 0.000014 -0.000012 1Cu 2dxz -0.000004 -0.000011 0.000026 0.000001 -0.000029 0.000017 1Cu 2dyz 0.000085 -0.000042 0.000091 -0.000044 0.000086 -0.000035 1Cu 2dx2y2 -0.000024 0.000006 -0.000028 0.000010 0.000053 -0.000016 1Cu 2dxy 0.000005 -0.000017 0.000037 -0.000005 0.000029 -0.000030 1Cu 3dz2 -0.000105 0.000168 -0.000073 0.000149 -0.000006 0.000015 1Cu 3dxz 0.000042 0.000043 -0.000066 0.000088 0.000040 -0.000093 1Cu 3dyz -0.000103 0.000255 -0.000136 0.000229 -0.000131 0.000203 1Cu 3dx2y2 0.000042 -0.000087 0.000061 -0.000100 -0.000101 0.000172 1Cu 3dxy 0.000027 0.000029 -0.000076 0.000050 -0.000006 0.000120 1Cu 4pz -0.000965 0.000829 0.000795 -0.000669 0.000421 -0.000378 1Cu 4px -0.000280 0.000077 -0.000019 -0.000199 0.000474 -0.000191 1Cu 4py -0.000716 0.000496 0.000607 -0.000405 -0.000906 0.000660 1Cu 4dz2 0.000534 -0.000202 0.001026 -0.000089 0.000496 -0.000237 1Cu 4dxz 0.000670 0.000154 -0.000132 -0.000021 -0.000674 -0.000061 1Cu 4dyz 0.001069 -0.000573 0.001781 -0.000567 0.001406 -0.000656 1Cu 4dx2y2 -0.000479 -0.000140 -0.000303 -0.000175 0.000533 -0.000088 1Cu 4dxy 0.000535 -0.000247 0.000356 -0.000335 0.000920 -0.000089 1Cu 1f0 0.000003 0.000001 0.000003 -0.000002 0.000001 0.000004 1Cu 1f+1 -0.000002 0.000003 -0.000003 -0.000003 0.000001 -0.000002 1Cu 1f-1 0.000005 0.000007 -0.000003 -0.000006 0.000002 0.000002 1Cu 1f+2 -0.000003 -0.000004 0.000001 0.000006 0.000005 0.000004 1Cu 1f-2 -0.000002 0.000002 -0.000005 -0.000002 -0.000001 0.000005 1Cu 1f+3 -0.000002 0.000002 -0.000003 -0.000000 0.000001 -0.000006 1Cu 1f-3 0.000000 0.000003 -0.000000 -0.000001 0.000004 0.000003 2C 1s -0.000013 -0.000001 -0.000000 -0.000013 -0.000000 -0.000000 2C 2s 0.000065 0.000003 0.000000 0.000065 0.000000 0.000003 2C 3s -0.000287 -0.000012 0.000003 -0.000301 -0.000019 -0.000026 2C 4s -0.001076 -0.000013 0.000005 -0.000975 0.000220 0.000201 2C 5s 0.008568 0.001249 0.000745 0.007572 -0.000641 -0.000048 2C 1pz -0.000149 -0.000010 -0.000007 -0.000144 0.000013 0.000001 2C 1px -0.000038 -0.000008 0.000003 -0.000048 -0.000007 -0.000001 2C 1py -0.000057 -0.000005 -0.000001 -0.000057 0.000001 0.000005 2C 2pz -0.000707 0.000069 0.000079 -0.000482 -0.000108 0.000067 2C 2px 0.000331 0.000018 0.000046 -0.000259 0.000034 0.000069 2C 2py -0.000665 0.000012 0.000050 -0.000777 0.000131 -0.000072 2C 3pz 0.001624 0.000219 0.000176 0.001931 0.000027 -0.000121 2C 3px 0.001248 0.000125 -0.000119 -0.000332 -0.000053 -0.000150 2C 3py 0.001054 0.000245 0.000095 0.000614 -0.000414 0.000156 2C 1dz2 -0.000012 0.000003 -0.000005 -0.000047 -0.000009 0.000009 2C 1dxz -0.000024 -0.000007 0.000008 0.000030 -0.000002 0.000007 2C 1dyz -0.000064 -0.000003 0.000002 -0.000052 0.000007 -0.000000 2C 1dx2y2 -0.000034 -0.000004 0.000000 -0.000014 -0.000015 0.000009 2C 1dxy -0.000037 -0.000005 0.000003 -0.000026 -0.000012 0.000003 2C 2dz2 -0.000460 -0.000011 0.000027 -0.000187 0.000013 -0.000004 2C 2dxz -0.000152 0.000011 -0.000018 -0.000577 0.000031 -0.000034 2C 2dyz -0.000108 0.000022 0.000031 -0.000135 -0.000041 0.000002 2C 2dx2y2 0.000525 0.000007 -0.000003 0.000417 0.000020 0.000008 2C 2dxy 0.000243 0.000026 -0.000019 0.000075 -0.000027 -0.000010 2C 1f0 -0.000034 -0.000001 0.000001 -0.000065 -0.000000 0.000011 2C 1f+1 -0.000105 0.000000 0.000002 -0.000076 -0.000003 0.000007 2C 1f-1 -0.000020 -0.000006 -0.000006 -0.000023 -0.000001 -0.000004 2C 1f+2 0.000040 -0.000000 -0.000002 0.000055 -0.000002 -0.000002 2C 1f-2 -0.000019 -0.000004 -0.000002 0.000017 0.000006 -0.000005 2C 1f+3 -0.000015 -0.000003 0.000002 0.000010 0.000003 0.000000 2C 1f-3 -0.000047 0.000002 0.000003 -0.000041 0.000002 0.000003 3C 1s 0.000001 0.000000 0.000000 0.000001 0.000013 0.000001 3C 2s -0.000004 -0.000002 -0.000001 -0.000003 -0.000066 -0.000004 3C 3s 0.000026 0.000039 0.000024 0.000023 0.000304 0.000018 3C 4s -0.000163 -0.000288 -0.000179 -0.000167 0.000970 0.000021 3C 5s -0.000292 0.000344 0.000125 0.000474 -0.007586 -0.001307 3C 1pz -0.000003 0.000002 -0.000005 -0.000007 0.000051 0.000003 3C 1px -0.000001 -0.000010 0.000009 -0.000002 0.000027 0.000008 3C 1py -0.000002 0.000005 0.000004 0.000002 -0.000153 -0.000014 3C 2pz 0.000086 -0.000150 -0.000048 0.000123 0.000749 -0.000014 3C 2px 0.000038 0.000052 -0.000109 0.000006 0.000155 -0.000005 3C 2py 0.000070 -0.000060 -0.000069 0.000054 -0.000561 0.000079 3C 3pz -0.000185 0.000370 0.000208 -0.000165 -0.000457 -0.000133 3C 3px -0.000141 -0.000001 0.000206 0.000089 -0.001234 -0.000275 3C 3py -0.000123 0.000064 0.000102 -0.000254 0.001569 0.000223 3C 1dz2 0.000011 -0.000015 -0.000019 0.000009 -0.000036 -0.000004 3C 1dxz 0.000005 -0.000018 -0.000007 0.000006 -0.000009 0.000001 3C 1dyz -0.000001 0.000001 0.000004 -0.000004 -0.000052 0.000001 3C 1dx2y2 0.000009 -0.000003 0.000001 0.000006 0.000002 0.000005 3C 1dxy -0.000002 0.000002 -0.000001 0.000007 -0.000049 -0.000010 3C 2dz2 0.000006 0.000027 0.000011 -0.000011 0.000231 0.000025 3C 2dxz 0.000001 -0.000001 0.000016 0.000027 0.000259 -0.000012 3C 2dyz -0.000008 -0.000044 -0.000036 0.000018 -0.000078 0.000015 3C 2dx2y2 -0.000051 0.000022 0.000007 -0.000027 -0.000673 -0.000035 3C 2dxy 0.000014 -0.000026 0.000004 -0.000033 -0.000000 0.000036 3C 1f0 -0.000006 -0.000002 0.000003 -0.000003 0.000011 -0.000006 3C 1f+1 0.000001 -0.000001 -0.000003 -0.000002 0.000029 -0.000000 3C 1f-1 -0.000005 0.000004 0.000001 -0.000003 0.000017 0.000003 3C 1f+2 -0.000008 0.000005 0.000001 -0.000004 0.000007 -0.000003 3C 1f-2 0.000001 -0.000002 0.000003 0.000000 -0.000051 -0.000002 3C 1f+3 -0.000006 -0.000003 0.000002 0.000001 0.000074 0.000002 3C 1f-3 0.000006 -0.000002 -0.000005 0.000012 -0.000075 -0.000001 4C 1s -0.000034 -0.000000 0.000001 -0.000033 0.000001 0.000001 4C 2s 0.000193 0.000001 -0.000004 0.000191 -0.000003 -0.000005 4C 3s -0.000217 -0.000008 0.000008 -0.000158 -0.000125 -0.000064 4C 4s -0.002635 -0.000111 -0.000120 -0.002966 0.000535 0.000151 4C 5s 0.000644 -0.000289 -0.000561 0.000496 0.002277 0.002057 4C 1pz -0.000199 0.000010 0.000009 -0.000007 -0.000019 -0.000021 4C 1px 0.000280 0.000003 0.000006 -0.000313 0.000009 -0.000009 4C 1py -0.000020 0.000005 0.000010 -0.000139 -0.000025 0.000004 4C 2pz -0.004322 -0.000069 -0.000099 -0.000786 0.000264 0.000170 4C 2px 0.004972 -0.000095 0.000257 -0.006127 -0.000078 0.000069 4C 2py -0.000592 -0.000066 0.000029 -0.002812 0.000176 0.000069 4C 3pz 0.008388 0.000861 0.000102 0.006015 0.000323 0.001415 4C 3px -0.001126 -0.000129 0.000458 0.003607 0.000165 0.000177 4C 3py 0.004751 0.000445 0.000235 0.005205 0.001027 0.000305 4C 1dz2 -0.000086 0.000001 0.000004 0.000157 0.000027 -0.000033 4C 1dxz 0.000332 0.000014 0.000002 -0.000074 0.000004 -0.000019 4C 1dyz -0.000114 -0.000005 0.000003 -0.000105 -0.000018 0.000013 4C 1dx2y2 -0.000209 -0.000011 -0.000002 -0.000233 0.000030 -0.000017 4C 1dxy 0.000012 -0.000002 -0.000004 -0.000293 0.000005 0.000000 4C 2dz2 -0.000341 -0.000036 -0.000133 0.002298 -0.000180 0.000082 4C 2dxz 0.003305 -0.000101 0.000008 -0.001202 -0.000185 0.000012 4C 2dyz 0.000482 -0.000006 -0.000050 0.000533 0.000148 -0.000024 4C 2dx2y2 -0.001386 0.000090 0.000114 -0.001642 0.000072 0.000276 4C 2dxy 0.001200 0.000014 0.000125 -0.002266 0.000044 0.000093 4C 1f0 -0.000036 -0.000016 0.000003 0.000019 -0.000032 -0.000010 4C 1f+1 0.000061 -0.000009 -0.000019 -0.000046 -0.000018 -0.000016 4C 1f-1 -0.000176 0.000001 -0.000005 0.000029 -0.000007 0.000001 4C 1f+2 -0.000103 0.000026 -0.000006 0.000133 0.000013 0.000037 4C 1f-2 0.000143 0.000003 0.000003 -0.000193 -0.000025 0.000014 4C 1f+3 -0.000105 0.000017 -0.000014 0.000079 0.000010 -0.000020 4C 1f-3 -0.000142 -0.000005 -0.000027 0.000191 -0.000030 -0.000013 5C 1s -0.000000 -0.000001 -0.000000 -0.000000 0.000034 0.000001 5C 2s 0.000001 0.000002 0.000000 0.000001 -0.000193 -0.000005 5C 3s 0.000100 0.000124 0.000048 0.000111 0.000171 -0.000009 5C 4s -0.000287 -0.000483 -0.000035 -0.000365 0.002895 0.000318 5C 5s -0.002281 -0.002688 -0.001776 -0.002196 -0.000629 0.000581 5C 1pz 0.000002 0.000022 0.000025 -0.000006 0.000165 0.000000 5C 1px -0.000005 0.000020 -0.000002 0.000016 -0.000252 -0.000012 5C 1py -0.000026 -0.000016 -0.000014 -0.000025 -0.000161 0.000007 5C 2pz -0.000055 -0.000167 -0.000058 -0.000033 0.003292 0.000080 5C 2px -0.000042 -0.000124 -0.000159 -0.000125 -0.004579 0.000074 5C 2py 0.000157 0.000220 0.000062 0.000172 -0.003673 -0.000156 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0.000009 33O 2dz2 -0.000036 0.000153 0.000129 0.000045 0.000035 -0.000016 33O 2dxz 0.000021 -0.001167 0.000150 -0.000017 0.000031 0.000070 33O 2dyz -0.000026 0.000025 0.000197 0.000068 -0.000024 0.000020 33O 2dx2y2 0.000011 0.000629 -0.000132 0.000004 -0.000001 0.000003 33O 2dxy 0.000013 -0.000229 0.000036 0.000013 0.000018 -0.000043 33O 1f0 -0.000001 -0.000052 0.000017 -0.000003 -0.000002 0.000001 33O 1f+1 0.000004 -0.000073 0.000014 0.000000 -0.000004 0.000009 33O 1f-1 0.000005 0.000011 0.000063 -0.000005 -0.000001 -0.000004 33O 1f+2 -0.000002 0.000118 -0.000013 0.000004 -0.000006 -0.000005 33O 1f-2 0.000004 -0.000016 -0.000018 0.000001 0.000004 -0.000008 33O 1f+3 0.000002 0.000065 0.000019 0.000002 -0.000001 -0.000004 33O 1f-3 0.000000 -0.000010 0.000047 0.000001 0.000003 0.000000 34O 1s 0.000897 0.000124 0.001288 -0.000012 0.000127 0.001432 34O 2s 0.001300 0.000182 0.001873 -0.000016 0.000185 0.002066 34O 3s 0.000189 -0.000000 0.000233 -0.000025 0.000020 0.000252 34O 4s -0.000408 0.000023 -0.000481 0.000085 0.000025 0.000111 34O 5s 0.001836 0.001101 0.001935 0.000859 -0.000017 0.003813 34O 1pz -0.000004 0.000009 -0.000001 -0.000001 -0.000002 -0.000002 34O 1px -0.000028 -0.000009 -0.000028 -0.000008 -0.000008 0.000015 34O 1py 0.000011 0.000001 0.000010 -0.000008 -0.000001 -0.000007 34O 2pz 0.000035 -0.000028 0.000008 -0.000016 0.000001 -0.000108 34O 2px 0.000235 0.000128 0.000238 0.000114 -0.000006 0.000672 34O 2py -0.000089 -0.000008 -0.000098 0.000013 0.000021 0.000008 34O 3pz -0.000235 -0.000016 -0.000004 -0.000096 0.000227 -0.001449 34O 3px 0.000141 0.000503 -0.000046 0.000416 -0.000189 0.000807 34O 3py 0.000093 -0.000019 0.000298 -0.000081 -0.000300 0.001788 34O 1dz2 -0.000013 -0.000009 0.000010 0.000008 -0.000007 -0.000030 34O 1dxz 0.000008 -0.000005 -0.000008 0.000005 0.000005 0.000003 34O 1dyz 0.000001 0.000002 -0.000004 -0.000006 -0.000015 -0.000040 34O 1dx2y2 0.000000 -0.000006 0.000010 0.000005 0.000001 0.000013 34O 1dxy 0.000005 -0.000003 -0.000008 -0.000001 -0.000011 -0.000026 34O 2dz2 0.000010 0.000008 -0.000046 -0.000041 0.000030 0.000032 34O 2dxz -0.000062 0.000026 0.000042 -0.000032 -0.000019 -0.000089 34O 2dyz 0.000007 -0.000016 0.000003 0.000018 0.000056 0.000166 34O 2dx2y2 0.000026 0.000054 0.000020 0.000006 -0.000011 0.000125 34O 2dxy -0.000037 0.000011 0.000032 -0.000012 0.000043 0.000133 34O 1f0 -0.000001 -0.000002 -0.000010 0.000006 -0.000003 -0.000004 34O 1f+1 -0.000003 -0.000005 -0.000005 0.000001 0.000001 0.000020 34O 1f-1 -0.000001 0.000006 -0.000003 -0.000004 0.000001 -0.000010 34O 1f+2 -0.000010 0.000003 0.000000 -0.000001 -0.000002 0.000029 34O 1f-2 0.000002 0.000001 -0.000003 0.000001 -0.000007 0.000075 34O 1f+3 -0.000001 -0.000005 -0.000006 -0.000003 0.000006 -0.000017 34O 1f-3 0.000006 -0.000004 -0.000001 0.000005 0.000002 0.000003 35O 1s -0.000321 -0.036167 -0.434007 -0.007427 0.005165 0.000058 35O 2s -0.000470 -0.053097 -0.637632 -0.010926 0.007610 0.000084 35O 3s -0.000033 -0.002860 -0.032570 -0.000437 0.000230 0.000027 35O 4s -0.000038 0.001929 0.025389 0.000039 0.000158 -0.000063 35O 5s -0.000130 -0.004961 -0.012304 -0.000044 -0.001557 -0.000910 35O 1pz 0.000002 0.000011 0.000217 -0.000012 0.000005 -0.000008 35O 1px 0.000004 -0.000142 -0.001580 -0.000031 0.000048 0.000007 35O 1py 0.000006 -0.000044 -0.000481 -0.000020 0.000021 0.000005 35O 2pz 0.000008 0.000080 -0.000046 0.000057 -0.000070 0.000016 35O 2px -0.000007 -0.000300 0.004348 0.000026 -0.000240 -0.000104 35O 2py -0.000010 -0.000097 0.001669 0.000046 -0.000124 -0.000041 35O 3pz -0.000300 0.002222 0.001732 -0.000219 0.000240 -0.000070 35O 3px -0.000031 -0.001212 0.000094 -0.000094 0.000182 -0.000446 35O 3py -0.000165 0.000985 0.001106 -0.000156 0.000042 -0.000158 35O 1dz2 -0.000005 0.000003 0.000104 0.000005 0.000011 0.000008 35O 1dxz -0.000007 -0.000010 -0.000065 0.000006 -0.000004 0.000003 35O 1dyz -0.000019 -0.000045 -0.000032 0.000005 -0.000010 -0.000005 35O 1dx2y2 0.000001 -0.000027 -0.000112 -0.000007 -0.000005 0.000007 35O 1dxy -0.000011 -0.000048 -0.000162 -0.000002 0.000005 0.000002 35O 2dz2 0.000020 0.000067 -0.000742 -0.000018 -0.000004 -0.000011 35O 2dxz 0.000027 0.000110 0.000290 -0.000034 0.000034 -0.000019 35O 2dyz 0.000071 0.000199 -0.000012 -0.000029 0.000036 0.000009 35O 2dx2y2 -0.000004 -0.000027 0.000722 0.000023 0.000018 -0.000052 35O 2dxy 0.000042 0.000118 0.000883 -0.000005 -0.000050 -0.000018 35O 1f0 0.000002 0.000002 -0.000016 0.000003 -0.000002 0.000005 35O 1f+1 -0.000004 0.000021 -0.000090 -0.000003 0.000004 0.000004 35O 1f-1 -0.000004 0.000019 -0.000044 0.000005 -0.000003 0.000003 35O 1f+2 0.000003 -0.000054 0.000024 -0.000004 0.000004 0.000003 35O 1f-2 -0.000006 0.000051 0.000017 -0.000001 -0.000000 0.000001 35O 1f+3 -0.000002 -0.000017 -0.000040 -0.000001 -0.000008 0.000006 35O 1f-3 -0.000001 -0.000034 -0.000127 -0.000002 0.000007 0.000001 18 19 20 21 22 23 -19.05650 -19.05646 -10.23762 -10.23755 -10.23723 -10.23719 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000000 0.000003 0.000003 0.000002 -0.000002 -0.000002 0Cu 2s 0.000006 0.000010 0.000013 0.000012 -0.000013 -0.000013 0Cu 3s 0.000015 0.000065 0.000057 0.000053 -0.000054 -0.000055 0Cu 4s -0.000044 -0.000157 -0.000202 -0.000193 0.000196 0.000195 0Cu 5s -0.000510 0.001164 0.002284 0.002220 -0.002302 -0.002190 0Cu 6s 0.000349 0.000147 -0.000127 -0.000091 0.000056 0.000143 0Cu 1pz -0.000004 -0.000002 -0.000007 0.000006 0.000004 -0.000003 0Cu 1px -0.000002 0.000001 -0.000000 0.000002 0.000001 -0.000003 0Cu 1py 0.000005 0.000004 -0.000004 0.000005 -0.000007 0.000006 0Cu 2pz 0.000014 0.000011 0.000031 -0.000029 -0.000020 0.000015 0Cu 2px 0.000005 -0.000003 -0.000000 -0.000013 -0.000004 0.000017 0Cu 2py -0.000014 -0.000016 0.000016 -0.000024 0.000034 -0.000028 0Cu 3pz 0.000001 -0.000030 -0.000065 0.000045 0.000044 -0.000015 0Cu 3px 0.000016 -0.000003 0.000029 0.000055 -0.000025 -0.000056 0Cu 3py -0.000024 0.000049 -0.000018 0.000051 -0.000073 0.000045 0Cu 1dz2 -0.000004 -0.000003 0.000001 -0.000000 -0.000005 -0.000003 0Cu 1dxz 0.000006 0.000001 0.000001 0.000005 -0.000003 -0.000003 0Cu 1dyz -0.000006 -0.000012 -0.000004 -0.000004 -0.000005 -0.000006 0Cu 1dx2y2 -0.000002 -0.000006 -0.000004 -0.000005 0.000005 0.000002 0Cu 1dxy -0.000006 -0.000002 -0.000004 -0.000004 -0.000001 0.000001 0Cu 2dz2 0.000027 0.000011 -0.000013 -0.000015 0.000015 0.000013 0Cu 2dxz -0.000043 -0.000009 -0.000014 -0.000018 0.000021 0.000016 0Cu 2dyz 0.000069 0.000047 -0.000004 -0.000006 0.000005 0.000004 0Cu 2dx2y2 0.000032 0.000025 0.000023 0.000027 -0.000027 -0.000021 0Cu 2dxy 0.000057 0.000014 0.000009 0.000016 -0.000014 -0.000011 0Cu 3dz2 -0.000052 -0.000047 0.000119 0.000213 0.000059 0.000010 0Cu 3dxz 0.000094 0.000112 0.000122 -0.000000 -0.000148 -0.000047 0Cu 3dyz -0.000071 -0.000214 0.000272 0.000279 0.000207 0.000259 0Cu 3dx2y2 -0.000030 -0.000144 -0.000067 -0.000095 0.000117 0.000177 0Cu 3dxy -0.000106 -0.000152 0.000114 -0.000024 0.000231 0.000075 0Cu 4pz 0.000666 0.000375 -0.000092 0.000540 0.000037 -0.000468 0Cu 4px 0.000301 0.000291 -0.000700 -0.000620 0.000846 0.000478 0Cu 4py -0.000963 -0.000709 -0.000444 0.000134 -0.000142 0.000447 0Cu 4dz2 0.000009 0.000309 0.000451 0.000836 -0.000647 -0.000818 0Cu 4dxz -0.000438 -0.000040 0.001158 0.000836 -0.001177 -0.000859 0Cu 4dyz 0.001262 0.000678 -0.000187 0.000264 -0.000133 -0.000313 0Cu 4dx2y2 0.001100 -0.000046 -0.001559 -0.001606 0.001502 0.001579 0Cu 4dxy 0.000380 0.000313 -0.000513 -0.000653 0.000731 0.000255 0Cu 1f0 0.000003 -0.000003 0.000002 0.000003 -0.000003 0.000005 0Cu 1f+1 -0.000000 0.000001 -0.000004 -0.000002 -0.000002 -0.000001 0Cu 1f-1 -0.000001 -0.000001 -0.000004 0.000009 0.000002 0.000004 0Cu 1f+2 -0.000000 -0.000005 0.000004 -0.000003 -0.000001 0.000008 0Cu 1f-2 0.000004 -0.000006 -0.000009 -0.000003 -0.000009 -0.000001 0Cu 1f+3 -0.000005 0.000004 -0.000002 -0.000000 0.000005 -0.000001 0Cu 1f-3 -0.000003 -0.000004 0.000002 0.000003 0.000003 0.000005 1Cu 1s -0.000003 -0.000000 0.000002 0.000002 -0.000003 -0.000002 1Cu 2s -0.000011 -0.000006 0.000013 0.000013 -0.000013 -0.000012 1Cu 3s -0.000065 -0.000011 0.000055 0.000055 -0.000057 -0.000051 1Cu 4s 0.000159 0.000033 -0.000198 -0.000195 0.000204 0.000186 1Cu 5s -0.001128 0.000579 0.002289 0.002203 -0.002299 -0.002183 1Cu 6s -0.000169 -0.000352 -0.000099 -0.000121 0.000152 0.000046 1Cu 1pz -0.000003 -0.000004 -0.000006 0.000007 0.000003 -0.000004 1Cu 1px 0.000001 -0.000002 -0.000002 0.000000 0.000003 -0.000001 1Cu 1py 0.000004 0.000005 -0.000005 0.000004 -0.000006 0.000008 1Cu 2pz 0.000012 0.000013 0.000029 -0.000032 -0.000014 0.000020 1Cu 2px -0.000003 0.000005 0.000013 -0.000000 -0.000017 0.000005 1Cu 2py -0.000017 -0.000013 0.000024 -0.000017 0.000026 -0.000035 1Cu 3pz -0.000030 0.000002 -0.000044 0.000067 0.000012 -0.000045 1Cu 3px -0.000002 0.000016 -0.000055 -0.000026 0.000058 0.000023 1Cu 3py 0.000047 -0.000028 -0.000052 0.000021 -0.000041 0.000075 1Cu 1dz2 0.000003 0.000004 -0.000000 0.000001 -0.000003 -0.000005 1Cu 1dxz -0.000001 -0.000006 0.000005 0.000001 -0.000003 -0.000002 1Cu 1dyz 0.000012 0.000005 -0.000004 -0.000004 -0.000006 -0.000005 1Cu 1dx2y2 0.000006 0.000002 -0.000005 -0.000004 0.000002 0.000004 1Cu 1dxy 0.000002 0.000005 -0.000004 -0.000005 0.000001 -0.000001 1Cu 2dz2 -0.000012 -0.000027 -0.000015 -0.000012 0.000013 0.000014 1Cu 2dxz 0.000012 0.000042 -0.000019 -0.000014 0.000017 0.000020 1Cu 2dyz -0.000051 -0.000066 -0.000006 -0.000003 0.000005 0.000005 1Cu 2dx2y2 -0.000027 -0.000031 0.000028 0.000022 -0.000022 -0.000026 1Cu 2dxy -0.000017 -0.000057 0.000016 0.000010 -0.000011 -0.000014 1Cu 3dz2 0.000050 0.000050 0.000216 0.000113 0.000013 0.000060 1Cu 3dxz -0.000117 -0.000086 0.000006 0.000121 -0.000054 -0.000145 1Cu 3dyz 0.000217 0.000061 0.000285 0.000262 0.000267 0.000194 1Cu 3dx2y2 0.000147 0.000021 -0.000098 -0.000065 0.000182 0.000107 1Cu 3dxy 0.000158 0.000097 -0.000020 0.000112 0.000084 0.000227 1Cu 4pz 0.000411 0.000645 -0.000530 0.000102 0.000465 -0.000052 1Cu 4px 0.000306 0.000285 0.000639 0.000672 -0.000524 -0.000820 1Cu 4py -0.000752 -0.000918 -0.000109 0.000438 -0.000445 0.000167 1Cu 4dz2 -0.000318 0.000002 0.000853 0.000425 -0.000849 -0.000608 1Cu 4dxz 0.000058 0.000449 0.000881 0.001135 -0.000917 -0.001130 1Cu 4dyz -0.000746 -0.001233 0.000257 -0.000195 -0.000313 -0.000119 1Cu 4dx2y2 -0.000003 -0.001116 -0.001672 -0.001512 0.001651 0.001411 1Cu 4dxy -0.000331 -0.000374 -0.000673 -0.000501 0.000285 0.000719 1Cu 1f0 -0.000002 0.000003 -0.000003 -0.000002 -0.000005 0.000003 1Cu 1f+1 0.000001 -0.000000 0.000002 0.000004 0.000002 0.000002 1Cu 1f-1 -0.000001 -0.000001 -0.000009 0.000004 -0.000004 -0.000002 1Cu 1f+2 -0.000005 -0.000000 0.000003 -0.000004 -0.000008 0.000001 1Cu 1f-2 -0.000006 0.000005 0.000004 0.000008 0.000001 0.000009 1Cu 1f+3 0.000004 -0.000005 0.000000 0.000002 0.000001 -0.000005 1Cu 1f-3 -0.000004 -0.000002 -0.000003 -0.000002 -0.000005 -0.000003 2C 1s -0.000000 0.000001 -0.000335 0.000005 0.000002 0.000001 2C 2s 0.000001 -0.000003 -0.000549 0.000007 -0.000004 -0.000001 2C 3s -0.000030 0.000029 0.000453 0.000189 0.000175 0.000097 2C 4s 0.000250 -0.000208 -0.005607 -0.001027 -0.000932 -0.000596 2C 5s -0.000129 0.000239 0.006345 0.000390 -0.000252 -0.001667 2C 1pz 0.000000 -0.000001 -0.000016 0.000020 0.000015 0.000020 2C 1px 0.000011 0.000001 -0.000011 0.000006 0.000002 0.000004 2C 1py 0.000005 -0.000007 0.000009 0.000007 0.000011 0.000009 2C 2pz 0.000000 -0.000076 -0.002260 -0.000493 -0.000332 -0.000398 2C 2px -0.000125 -0.000027 -0.000295 -0.000119 -0.000036 -0.000088 2C 2py 0.000090 0.000099 -0.001744 -0.000285 -0.000322 -0.000155 2C 3pz 0.000028 0.000245 0.002203 0.000036 -0.000355 -0.000201 2C 3px 0.000195 0.000011 0.000580 0.000071 -0.000154 0.000031 2C 3py -0.000257 -0.000172 0.000957 -0.000041 0.000243 -0.000481 2C 1dz2 -0.000011 -0.000014 0.000110 -0.000011 0.000006 -0.000016 2C 1dxz 0.000002 -0.000000 0.000071 -0.000007 -0.000005 -0.000006 2C 1dyz 0.000005 0.000003 0.000115 -0.000017 -0.000013 -0.000003 2C 1dx2y2 -0.000019 -0.000004 -0.000077 0.000008 0.000024 -0.000006 2C 1dxy -0.000000 -0.000003 0.000002 -0.000002 0.000007 -0.000005 2C 2dz2 0.000030 0.000040 -0.000210 -0.000112 -0.000118 -0.000039 2C 2dxz 0.000008 -0.000003 -0.000351 -0.000032 -0.000046 -0.000011 2C 2dyz -0.000041 -0.000001 0.000225 -0.000179 -0.000086 -0.000118 2C 2dx2y2 0.000001 -0.000017 0.000353 0.000030 -0.000004 0.000049 2C 2dxy -0.000005 -0.000027 0.000206 -0.000036 -0.000027 -0.000020 2C 1f0 -0.000002 -0.000003 0.000107 -0.000013 -0.000001 -0.000012 2C 1f+1 -0.000002 -0.000013 0.000197 -0.000015 -0.000004 -0.000016 2C 1f-1 0.000005 0.000005 0.000451 -0.000034 -0.000019 -0.000007 2C 1f+2 -0.000002 -0.000001 -0.000289 0.000021 0.000016 0.000007 2C 1f-2 -0.000001 0.000001 0.000091 -0.000014 -0.000008 -0.000003 2C 1f+3 -0.000003 -0.000000 0.000124 -0.000001 0.000001 0.000002 2C 1f-3 0.000001 -0.000002 0.000038 -0.000010 -0.000010 -0.000008 3C 1s 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0.000993 -0.000023 -0.000028 35O 2dxy -0.000035 -0.000045 -0.000003 0.001315 -0.000017 0.000009 35O 1f0 -0.000006 -0.000002 -0.000003 -0.000074 -0.000005 -0.000001 35O 1f+1 -0.000000 -0.000004 0.000006 -0.000261 0.000005 0.000003 35O 1f-1 0.000004 0.000008 0.000003 -0.000142 -0.000001 -0.000004 35O 1f+2 -0.000002 0.000002 -0.000000 0.000107 0.000002 -0.000001 35O 1f-2 -0.000000 0.000003 0.000006 0.000022 0.000006 0.000005 35O 1f+3 -0.000002 -0.000005 0.000005 -0.000082 -0.000000 0.000004 35O 1f-3 0.000006 -0.000002 0.000002 -0.000312 0.000000 -0.000001 24 25 26 27 28 29 -10.11434 -10.11434 -10.11418 -10.11418 -4.34902 -4.34891 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000000 -0.000000 0.000000 -0.000000 -0.086729 0.083490 0Cu 2s -0.000002 0.000000 0.000001 -0.000000 0.333558 -0.321007 0Cu 3s -0.000005 -0.000001 0.000003 -0.000005 -0.474908 0.457351 0Cu 4s 0.000034 -0.000015 -0.000028 -0.000005 -0.325878 0.312937 0Cu 5s -0.000681 0.000522 0.000609 0.000463 -0.011297 0.014915 0Cu 6s 0.000060 0.000068 -0.000014 0.000057 -0.000359 -0.000017 0Cu 1pz -0.000004 -0.000002 -0.000001 0.000002 0.000056 -0.000047 0Cu 1px 0.000002 -0.000003 -0.000004 -0.000002 -0.000142 0.000116 0Cu 1py -0.000001 -0.000002 0.000003 -0.000004 -0.000007 0.000003 0Cu 2pz 0.000022 0.000012 0.000003 -0.000008 -0.000143 0.000127 0Cu 2px -0.000008 0.000016 0.000018 0.000008 0.000378 -0.000331 0Cu 2py 0.000003 0.000009 -0.000014 0.000020 0.000029 -0.000023 0Cu 3pz -0.000065 -0.000033 -0.000010 0.000020 0.000006 -0.000061 0Cu 3px 0.000021 -0.000048 -0.000050 -0.000025 -0.000082 0.000260 0Cu 3py -0.000008 -0.000026 0.000040 -0.000059 -0.000056 0.000098 0Cu 1dz2 0.000004 0.000002 0.000003 -0.000001 -0.001777 0.001715 0Cu 1dxz -0.000003 -0.000008 -0.000001 0.000005 -0.002367 0.002285 0Cu 1dyz -0.000001 0.000001 -0.000004 0.000003 -0.000451 0.000434 0Cu 1dx2y2 0.000002 -0.000001 -0.000002 0.000006 0.003521 -0.003401 0Cu 1dxy -0.000004 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-0.000019 0.000015 -0.000036 0.000206 -0.000674 0Cu 4dyz 0.001199 -0.001089 0.001138 0.001220 -0.000072 -0.000015 0Cu 4dx2y2 0.000387 -0.000121 -0.000030 0.000271 -0.000059 0.000841 0Cu 4dxy 0.000512 -0.000504 0.000402 0.000462 0.000561 -0.000145 0Cu 1f0 0.000000 0.000001 -0.000000 -0.000000 0.000042 -0.000047 0Cu 1f+1 -0.000000 0.000000 -0.000001 0.000000 -0.000025 0.000029 0Cu 1f-1 -0.000000 -0.000000 0.000001 -0.000001 -0.000005 0.000005 0Cu 1f+2 0.000001 0.000001 0.000000 -0.000000 -0.000057 0.000063 0Cu 1f-2 0.000000 0.000000 0.000001 -0.000000 -0.000024 0.000026 0Cu 1f+3 -0.000000 0.000000 -0.000000 0.000000 -0.000060 0.000067 0Cu 1f-3 -0.000001 -0.000001 0.000000 0.000000 -0.000033 0.000038 1Cu 1s 0.000000 0.000000 -0.000000 0.000000 -0.083472 -0.086746 1Cu 2s -0.000000 0.000001 -0.000000 0.000001 0.321036 0.333530 1Cu 3s 0.000002 0.000004 -0.000005 0.000003 -0.457068 -0.475180 1Cu 4s 0.000014 -0.000029 -0.000005 -0.000026 -0.313672 -0.325172 1Cu 5s -0.000568 0.000605 0.000474 0.000581 -0.010709 -0.015334 1Cu 6s -0.000039 -0.000094 0.000054 -0.000018 -0.000355 0.000005 1Cu 1pz -0.000002 -0.000005 -0.000002 0.000001 -0.000055 -0.000051 1Cu 1px -0.000004 0.000001 0.000002 0.000003 0.000138 0.000122 1Cu 1py -0.000002 -0.000001 0.000004 -0.000003 0.000008 0.000004 1Cu 2pz 0.000009 0.000024 0.000007 -0.000004 0.000141 0.000135 1Cu 2px 0.000017 -0.000006 -0.000009 -0.000017 -0.000366 -0.000347 1Cu 2py 0.000009 0.000004 -0.000020 0.000014 -0.000030 -0.000026 1Cu 3pz -0.000026 -0.000070 -0.000020 0.000011 -0.000001 -0.000060 1Cu 3px -0.000051 0.000016 0.000027 0.000049 0.000072 0.000263 1Cu 3py -0.000026 -0.000012 0.000057 -0.000042 0.000052 0.000099 1Cu 1dz2 -0.000001 -0.000004 -0.000001 0.000003 -0.001717 -0.001789 1Cu 1dxz 0.000008 0.000004 0.000005 -0.000002 -0.002277 -0.002374 1Cu 1dyz -0.000000 0.000001 0.000003 -0.000004 -0.000453 -0.000472 1Cu 1dx2y2 0.000001 -0.000002 0.000006 -0.000002 0.003386 0.003530 1Cu 1dxy 0.000005 0.000005 -0.000005 0.000005 0.001415 0.001474 1Cu 2dz2 0.000006 0.000017 0.000006 -0.000014 -0.000678 -0.000721 1Cu 2dxz -0.000034 -0.000019 -0.000021 0.000006 -0.000899 -0.000951 1Cu 2dyz 0.000005 -0.000006 -0.000009 0.000020 -0.000173 -0.000187 1Cu 2dx2y2 -0.000004 0.000007 -0.000026 0.000011 0.001335 0.001409 1Cu 2dxy -0.000021 -0.000021 0.000022 -0.000020 0.000543 0.000584 1Cu 3dz2 -0.000068 0.000020 -0.000051 -0.000003 0.000306 0.000605 1Cu 3dxz 0.000084 0.000051 0.000076 0.000015 0.000445 0.000817 1Cu 3dyz -0.000148 0.000159 -0.000102 -0.000198 0.000069 0.000162 1Cu 3dx2y2 0.000013 -0.000031 0.000037 -0.000069 -0.000665 -0.001213 1Cu 3dxy 0.000012 0.000097 -0.000111 -0.000024 -0.000226 -0.000493 1Cu 4pz -0.000101 -0.000075 -0.000067 0.000085 -0.000436 0.000469 1Cu 4px 0.000042 -0.000038 -0.000099 0.000016 0.001054 -0.001844 1Cu 4py -0.000031 -0.000118 0.000025 -0.000159 0.000034 -0.000665 1Cu 4dz2 0.000483 -0.000371 0.000435 0.000552 0.000008 0.000352 1Cu 4dxz 0.000010 0.000214 -0.000039 0.000016 0.000184 0.000688 1Cu 4dyz 0.001234 -0.001094 0.001263 0.001097 -0.000085 -0.000012 1Cu 4dx2y2 0.000142 -0.000363 0.000275 -0.000033 -0.000024 -0.000840 1Cu 4dxy 0.000553 -0.000457 0.000483 0.000387 0.000544 0.000149 1Cu 1f0 0.000001 0.000001 0.000000 0.000000 -0.000041 -0.000049 1Cu 1f+1 0.000000 -0.000000 -0.000000 0.000001 0.000024 0.000030 1Cu 1f-1 -0.000000 -0.000000 0.000001 -0.000001 0.000005 0.000006 1Cu 1f+2 0.000001 0.000001 0.000000 -0.000000 0.000055 0.000065 1Cu 1f-2 0.000000 0.000000 0.000000 -0.000001 0.000023 0.000027 1Cu 1f+3 0.000000 -0.000000 -0.000000 0.000000 0.000057 0.000069 1Cu 1f-3 -0.000000 -0.000001 -0.000000 -0.000000 0.000032 0.000040 2C 1s 0.026786 -0.466766 -0.000290 -0.000288 0.000000 -0.000000 2C 2s 0.034905 -0.608328 -0.000381 -0.000378 0.000004 0.000000 2C 3s 0.001840 -0.030770 0.000032 0.000085 0.000397 0.000008 2C 4s -0.001151 0.012878 -0.000313 -0.000580 -0.002534 -0.000053 2C 5s -0.001232 -0.021799 -0.002649 -0.002740 0.004392 0.000934 2C 1pz 0.000033 -0.000357 0.000013 0.000017 0.000028 -0.000006 2C 1px 0.000006 -0.000046 0.000003 0.000003 0.000006 0.000009 2C 1py 0.000025 -0.000294 0.000003 0.000010 0.000013 0.000001 2C 2pz -0.000159 -0.000388 -0.000166 -0.000283 -0.001234 -0.000030 2C 2px -0.000031 -0.000004 -0.000026 -0.000054 -0.000251 0.000055 2C 2py -0.000114 -0.000480 -0.000118 -0.000173 -0.000746 0.000003 2C 3pz -0.000526 -0.001012 -0.000621 -0.000629 0.000755 0.000208 2C 3px -0.000122 -0.000080 -0.000128 -0.000120 0.000061 0.000045 2C 3py -0.000332 -0.001101 -0.000349 -0.000473 0.000673 0.000123 2C 1dz2 -0.000002 0.000005 0.000003 -0.000005 -0.000021 -0.000005 2C 1dxz -0.000001 0.000030 0.000001 -0.000002 -0.000010 0.000007 2C 1dyz -0.000003 -0.000059 -0.000008 -0.000006 -0.000032 0.000001 2C 1dx2y2 0.000004 -0.000032 0.000006 0.000002 0.000011 0.000002 2C 1dxy 0.000001 -0.000033 0.000000 -0.000001 -0.000006 0.000005 2C 2dz2 -0.000034 -0.000071 -0.000043 -0.000051 -0.000302 0.000008 2C 2dxz -0.000028 -0.000193 -0.000028 -0.000033 -0.000108 -0.000020 2C 2dyz -0.000026 0.000134 -0.000013 -0.000058 -0.000446 -0.000004 2C 2dx2y2 0.000014 0.000232 0.000012 0.000027 0.000077 0.000018 2C 2dxy -0.000004 0.000129 0.000001 -0.000011 -0.000116 -0.000050 2C 1f0 0.000011 -0.000270 -0.000002 -0.000008 -0.000012 0.000004 2C 1f+1 -0.000006 -0.000008 -0.000005 -0.000010 -0.000011 -0.000003 2C 1f-1 0.000037 -0.000687 -0.000001 -0.000008 -0.000073 -0.000004 2C 1f+2 -0.000009 0.000207 0.000003 0.000005 0.000030 -0.000000 2C 1f-2 0.000043 -0.000797 0.000000 -0.000006 -0.000030 -0.000000 2C 1f+3 -0.000032 0.000577 0.000000 0.000003 -0.000008 0.000003 2C 1f-3 0.000027 -0.000552 -0.000003 -0.000007 -0.000003 0.000002 3C 1s -0.000327 0.000267 -0.467451 0.008745 0.000000 -0.000000 3C 2s -0.000423 0.000345 -0.609222 0.011402 0.000005 0.000000 3C 3s -0.000082 0.000121 -0.030823 0.000501 0.000394 0.000012 3C 4s 0.000379 -0.000597 0.012918 0.000181 -0.002527 -0.000069 3C 5s 0.002688 -0.002599 -0.021749 0.002882 0.004535 -0.000735 3C 1pz -0.000004 0.000009 -0.000264 -0.000002 0.000011 -0.000000 3C 1px -0.000003 0.000007 -0.000167 -0.000001 0.000008 0.000011 3C 1py 0.000014 -0.000017 0.000341 0.000006 -0.000028 -0.000000 3C 2pz 0.000121 -0.000152 -0.000431 0.000136 -0.000654 -0.000049 3C 2px 0.000066 -0.000110 -0.000260 0.000083 -0.000435 0.000044 3C 2py -0.000180 0.000285 0.000353 -0.000193 0.001235 0.000031 3C 3pz 0.000311 -0.000401 -0.000985 0.000376 0.000594 -0.000071 3C 3px 0.000239 -0.000265 -0.000552 0.000222 0.000418 -0.000045 3C 3py -0.000633 0.000588 0.000939 -0.000596 -0.000769 0.000174 3C 1dz2 0.000005 0.000002 0.000025 -0.000000 0.000006 -0.000001 3C 1dxz 0.000005 -0.000002 0.000010 0.000002 -0.000011 0.000002 3C 1dyz -0.000007 0.000005 0.000065 -0.000007 0.000028 0.000004 3C 1dx2y2 0.000000 0.000006 -0.000036 -0.000001 0.000021 0.000004 3C 1dxy -0.000003 0.000004 0.000013 -0.000004 0.000019 -0.000007 3C 2dz2 -0.000015 0.000012 -0.000167 0.000005 0.000133 0.000025 3C 2dxz 0.000013 -0.000025 -0.000103 0.000021 -0.000113 -0.000039 3C 2dyz -0.000011 0.000053 -0.000171 -0.000011 0.000410 -0.000012 3C 2dx2y2 -0.000050 0.000054 0.000258 -0.000062 0.000255 -0.000022 3C 2dxy -0.000020 0.000044 0.000005 -0.000019 0.000240 0.000012 3C 1f0 0.000002 0.000001 0.000202 -0.000003 0.000045 -0.000003 3C 1f+1 0.000002 -0.000005 -0.000713 0.000017 0.000000 -0.000000 3C 1f-1 -0.000001 -0.000005 -0.000340 0.000008 0.000002 0.000000 3C 1f+2 -0.000000 0.000007 0.000924 -0.000021 0.000052 0.000002 3C 1f-2 -0.000003 0.000006 0.000156 -0.000006 0.000035 -0.000000 3C 1f+3 0.000004 -0.000010 -0.000562 0.000016 -0.000037 -0.000005 3C 1f-3 -0.000006 0.000009 -0.000089 -0.000005 0.000013 -0.000002 4C 1s -0.000022 0.000387 0.000000 0.000000 -0.000002 -0.000000 4C 2s -0.000024 0.000435 0.000002 0.000008 0.000046 0.000002 4C 3s 0.000178 -0.000076 0.000124 0.000003 -0.001488 -0.000033 4C 4s -0.001024 -0.001278 -0.000819 -0.000306 0.006191 0.000019 4C 5s -0.002076 0.010422 -0.001973 -0.001768 -0.000745 -0.000293 4C 1pz -0.000003 0.000283 0.000011 0.000003 -0.000001 -0.000019 4C 1px 0.000002 0.000050 0.000003 0.000000 -0.000001 0.000052 4C 1py -0.000002 0.000193 0.000006 0.000011 -0.000011 0.000016 4C 2pz -0.000238 -0.002760 -0.000321 -0.000284 -0.000429 0.000243 4C 2px -0.000105 -0.000431 -0.000088 -0.000076 -0.000024 -0.000829 4C 2py -0.000176 -0.001884 -0.000208 -0.000266 -0.000193 -0.000209 4C 3pz -0.003038 0.000792 -0.003124 -0.003291 0.002382 0.000814 4C 3px -0.000504 0.000422 -0.000539 -0.000602 0.000626 -0.000259 4C 3py -0.002011 0.000445 -0.002297 -0.002119 0.001514 0.000341 4C 1dz2 -0.000002 0.000083 -0.000006 0.000001 -0.000066 -0.000001 4C 1dxz -0.000002 0.000048 -0.000005 -0.000006 -0.000046 -0.000010 4C 1dyz -0.000003 0.000124 0.000007 0.000002 -0.000070 -0.000002 4C 1dx2y2 -0.000001 -0.000055 -0.000003 0.000013 0.000079 -0.000001 4C 1dxy -0.000002 0.000018 0.000002 0.000007 0.000010 -0.000003 4C 2dz2 0.000026 0.001741 0.000129 0.000141 0.000320 0.000033 4C 2dxz 0.000086 0.001269 0.000166 0.000159 -0.000202 -0.000006 4C 2dyz -0.000112 0.001711 -0.000031 0.000062 0.000945 0.000016 4C 2dx2y2 -0.000171 -0.001594 -0.000221 -0.000256 0.000365 0.000012 4C 2dxy -0.000127 -0.000175 -0.000125 -0.000110 0.000494 0.000009 4C 1f0 0.000016 -0.000087 0.000011 0.000005 -0.000069 -0.000061 4C 1f+1 0.000036 -0.000083 0.000026 0.000017 -0.000141 0.000047 4C 1f-1 0.000025 -0.000625 -0.000008 -0.000018 -0.000045 0.000011 4C 1f+2 -0.000031 0.000242 -0.000012 -0.000004 0.000119 0.000079 4C 1f-2 0.000007 -0.000195 -0.000001 -0.000008 -0.000008 0.000031 4C 1f+3 0.000003 -0.000135 -0.000009 -0.000004 0.000016 0.000089 4C 1f-3 0.000027 0.000057 0.000028 0.000016 -0.000114 0.000057 5C 1s 0.000000 -0.000000 0.000389 -0.000007 -0.000002 -0.000000 5C 2s -0.000002 0.000007 0.000437 -0.000009 0.000047 0.000001 5C 3s -0.000113 -0.000014 -0.000091 -0.000162 -0.001503 -0.000014 5C 4s 0.000787 -0.000215 -0.001185 0.001071 0.006269 0.000096 5C 5s 0.002082 -0.001713 0.010596 0.001289 -0.000544 0.000247 5C 1pz -0.000005 0.000010 0.000170 -0.000010 -0.000006 -0.000011 5C 1px -0.000003 0.000003 0.000114 -0.000006 -0.000005 0.000056 5C 1py 0.000011 -0.000003 -0.000278 0.000020 0.000006 0.000016 5C 2pz 0.000188 -0.000230 -0.001640 0.000279 -0.000213 0.000245 5C 2px 0.000105 -0.000110 -0.001209 0.000151 -0.000077 -0.000877 5C 2py -0.000339 0.000276 0.002662 -0.000462 0.000385 -0.000188 5C 3pz 0.002125 -0.001802 0.000569 0.001730 0.001524 -0.000212 5C 3px 0.001331 -0.001164 -0.000059 0.001241 0.000919 -0.000650 5C 3py -0.003204 0.003128 -0.001132 -0.002900 -0.002640 0.000382 5C 1dz2 -0.000002 -0.000012 -0.000009 -0.000001 -0.000020 0.000008 5C 1dxz -0.000001 -0.000008 0.000051 -0.000004 -0.000066 -0.000002 5C 1dyz 0.000008 -0.000004 -0.000110 0.000005 0.000053 -0.000004 5C 1dx2y2 -0.000007 0.000007 -0.000095 0.000005 0.000088 -0.000002 5C 1dxy -0.000000 0.000001 -0.000069 0.000004 0.000055 0.000005 5C 2dz2 -0.000117 0.000117 0.000189 -0.000142 -0.000543 -0.000028 5C 2dxz -0.000149 0.000167 0.001272 -0.000196 -0.000071 0.000002 5C 2dyz -0.000095 -0.000003 -0.001220 -0.000059 -0.001023 -0.000009 5C 2dx2y2 0.000251 -0.000243 -0.002215 0.000286 0.000099 -0.000035 5C 2dxy 0.000094 -0.000117 -0.001418 0.000127 -0.000313 0.000023 5C 1f0 -0.000023 0.000020 0.000413 -0.000032 -0.000036 -0.000060 5C 1f+1 -0.000022 0.000010 0.000095 -0.000023 -0.000093 0.000050 5C 1f-1 -0.000005 0.000002 0.000065 -0.000001 0.000005 0.000010 5C 1f+2 -0.000002 0.000013 0.000397 -0.000013 0.000024 0.000077 5C 1f-2 0.000011 -0.000001 0.000309 0.000009 0.000102 0.000034 5C 1f+3 -0.000016 0.000003 -0.000276 -0.000011 -0.000131 0.000090 5C 1f-3 0.000022 -0.000013 0.000108 0.000026 0.000127 0.000060 6C 1s 0.000000 -0.000000 0.000007 0.000389 -0.000002 -0.000000 6C 2s -0.000007 0.000001 0.000007 0.000438 0.000047 0.000001 6C 3s -0.000000 0.000114 -0.000165 -0.000085 -0.001502 -0.000041 6C 4s 0.000306 -0.000758 0.001026 -0.001220 0.006267 0.000126 6C 5s 0.001927 -0.001878 0.001683 0.010536 -0.000531 -0.000294 6C 1pz 0.000010 -0.000004 0.000004 -0.000171 0.000006 -0.000011 6C 1px 0.000003 -0.000002 0.000001 -0.000114 0.000002 0.000056 6C 1py -0.000004 0.000011 -0.000010 0.000279 -0.000006 0.000016 6C 2pz -0.000253 0.000164 -0.000217 0.001655 0.000201 0.000254 6C 2px -0.000111 0.000081 -0.000107 0.001201 0.000121 -0.000868 6C 2py 0.000314 -0.000307 0.000361 -0.002680 -0.000376 -0.000210 6C 3pz -0.002029 0.001910 -0.001744 -0.000495 -0.001509 -0.000241 6C 3px -0.001300 0.001200 -0.001249 0.000060 -0.000880 -0.000669 6C 3py 0.003464 -0.002836 0.002934 0.001025 0.002612 0.000433 6C 1dz2 0.000012 0.000004 -0.000001 -0.000009 -0.000020 -0.000008 6C 1dxz 0.000007 0.000002 -0.000002 0.000051 -0.000066 0.000000 6C 1dyz 0.000005 -0.000007 0.000001 -0.000110 0.000053 0.000006 6C 1dx2y2 -0.000008 0.000006 0.000001 -0.000094 0.000088 0.000005 6C 1dxy -0.000001 0.000000 0.000001 -0.000070 0.000055 -0.000003 6C 2dz2 -0.000130 0.000101 -0.000135 0.000195 -0.000544 0.000008 6C 2dxz -0.000181 0.000131 -0.000147 0.001275 -0.000068 -0.000005 6C 2dyz -0.000009 0.000097 -0.000104 -0.001216 -0.001024 -0.000028 6C 2dx2y2 0.000267 -0.000220 0.000203 -0.002222 0.000096 0.000036 6C 2dxy 0.000130 -0.000083 0.000075 -0.001426 -0.000307 -0.000033 6C 1f0 0.000022 -0.000020 0.000016 -0.000415 0.000038 -0.000058 6C 1f+1 0.000012 -0.000020 0.000020 -0.000095 0.000091 0.000054 6C 1f-1 0.000002 -0.000004 -0.000001 -0.000066 -0.000006 0.000010 6C 1f+2 0.000013 -0.000001 -0.000002 -0.000396 -0.000027 0.000075 6C 1f-2 -0.000003 0.000011 -0.000020 -0.000308 -0.000104 0.000030 6C 1f+3 0.000005 -0.000015 0.000021 0.000276 0.000129 0.000094 6C 1f-3 -0.000016 0.000020 -0.000030 -0.000106 -0.000128 0.000055 7C 1s -0.000387 -0.000022 0.000000 0.000000 -0.000002 -0.000000 7C 2s -0.000435 -0.000026 0.000008 0.000002 0.000046 0.000000 7C 3s 0.000095 -0.000170 0.000008 0.000124 -0.001488 -0.000029 7C 4s 0.001160 0.001176 -0.000336 -0.000807 0.006184 0.000231 7C 5s -0.010603 0.000874 -0.001840 -0.001907 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35O 1f+2 -0.000000 -0.000002 0.000001 0.000002 -0.000055 -0.000068 35O 1f-2 -0.000009 -0.000000 0.000000 0.000001 0.000039 0.000030 35O 1f+3 0.000007 0.000002 -0.000001 -0.000002 0.000026 0.000012 35O 1f-3 -0.000016 0.000003 -0.000001 -0.000002 0.000028 0.000024 30 31 32 33 34 35 -2.85382 -2.85373 -2.85355 -2.85346 -2.80823 -2.80697 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000001 0.000000 0.000005 -0.000007 -0.000053 -0.000007 0Cu 2s 0.000002 -0.000005 -0.000026 0.000033 0.000306 -0.000018 0Cu 3s 0.000014 -0.000005 0.000020 -0.000024 -0.000106 -0.000146 0Cu 4s -0.000027 0.000024 0.000052 -0.000074 -0.000861 0.000076 0Cu 5s 0.000086 -0.000083 -0.000006 0.000271 -0.000651 0.000355 0Cu 6s -0.000090 0.000094 0.000102 -0.000198 0.000695 -0.001520 0Cu 1pz 0.267013 -0.151821 0.140362 -0.144263 -0.081376 0.081566 0Cu 1px 0.114109 -0.073525 0.007684 0.007763 0.253691 -0.254294 0Cu 1py -0.142039 0.123884 0.186300 -0.269760 0.050823 -0.050969 0Cu 2pz -0.615507 0.349952 -0.323552 0.332541 0.187528 -0.187976 0Cu 2px -0.263041 0.169480 -0.017713 -0.017889 -0.584632 0.586050 0Cu 2py 0.327425 -0.285574 -0.429464 0.621828 -0.117126 0.117465 0Cu 3pz -0.172981 0.098519 -0.090984 0.093532 0.053317 -0.053525 0Cu 3px -0.073920 0.047693 -0.004978 -0.005068 -0.166160 0.166831 0Cu 3py 0.092021 -0.080267 -0.120606 0.174893 -0.033270 0.033432 0Cu 1dz2 -0.000057 0.000019 -0.000019 0.000017 -0.000084 0.000033 0Cu 1dxz 0.000074 -0.000017 0.000037 -0.000034 -0.000136 0.000068 0Cu 1dyz 0.000006 -0.000001 -0.000031 0.000028 -0.000024 0.000011 0Cu 1dx2y2 0.000031 -0.000011 -0.000009 -0.000001 0.000184 -0.000082 0Cu 1dxy -0.000045 0.000039 0.000062 -0.000050 0.000058 -0.000015 0Cu 2dz2 0.000095 0.000002 0.000042 -0.000042 0.000006 0.000049 0Cu 2dxz -0.000155 -0.000003 -0.000076 0.000061 -0.000033 0.000107 0Cu 2dyz -0.000063 0.000017 0.000047 -0.000024 -0.000002 0.000014 0Cu 2dx2y2 -0.000101 0.000032 0.000035 0.000002 0.000017 -0.000132 0Cu 2dxy 0.000051 -0.000060 -0.000164 0.000084 -0.000015 -0.000030 0Cu 3dz2 -0.000028 -0.000120 0.000036 -0.000044 -0.000466 0.000008 0Cu 3dxz 0.000038 0.000221 -0.000000 0.000057 -0.000601 -0.000014 0Cu 3dyz -0.000004 0.000108 -0.000063 -0.000049 -0.000124 0.000009 0Cu 3dx2y2 0.000027 0.000077 -0.000108 -0.000037 0.000899 0.000034 0Cu 3dxy 0.000030 0.000010 0.000119 0.000230 0.000363 0.000020 0Cu 4pz -0.002825 0.000745 -0.001232 0.001170 0.001337 -0.001110 0Cu 4px -0.001204 0.000442 -0.000085 0.000051 -0.004446 0.003610 0Cu 4py 0.001397 -0.001149 -0.002333 0.002025 -0.000977 0.000748 0Cu 4dz2 0.000157 -0.000290 0.000154 -0.000119 -0.000191 0.000022 0Cu 4dxz 0.000252 0.000205 0.000148 -0.000015 -0.000221 0.000019 0Cu 4dyz 0.001346 -0.000615 0.000410 -0.000483 -0.000023 0.000008 0Cu 4dx2y2 0.000230 0.000043 -0.000014 -0.000216 0.000262 0.000016 0Cu 4dxy 0.000261 -0.000060 0.000691 -0.000346 -0.000021 0.000114 0Cu 1f0 0.000419 -0.000354 -0.000490 0.000714 0.000714 -0.000728 0Cu 1f+1 -0.000893 0.000497 -0.000544 0.000581 -0.000599 0.000611 0Cu 1f-1 -0.000528 0.000130 -0.001299 0.001638 -0.000126 0.000128 0Cu 1f+2 0.001728 -0.001011 0.000727 -0.000694 -0.000897 0.000915 0Cu 1f-2 0.001050 -0.000810 -0.000739 0.001144 -0.000371 0.000379 0Cu 1f+3 -0.001354 0.000924 0.000227 -0.000515 -0.001053 0.001073 0Cu 1f-3 0.000473 -0.000428 -0.000715 0.001026 -0.000715 0.000729 1Cu 1s -0.000002 -0.000005 -0.000006 -0.000005 -0.000053 0.000007 1Cu 2s 0.000007 0.000018 0.000029 0.000024 0.000307 0.000019 1Cu 3s -0.000016 -0.000027 -0.000015 -0.000014 -0.000107 0.000144 1Cu 4s -0.000000 -0.000018 -0.000073 -0.000059 -0.000862 -0.000076 1Cu 5s 0.000037 -0.000036 0.000130 0.000260 -0.000651 -0.000351 1Cu 6s 0.000002 0.000008 -0.000197 -0.000172 0.000697 0.001518 1Cu 1pz 0.195890 0.308181 0.000334 0.038612 0.081553 0.081513 1Cu 1px 0.068142 0.095964 -0.060033 -0.033254 -0.254032 -0.253921 1Cu 1py -0.026210 0.014822 0.300209 0.227973 -0.050875 -0.050878 1Cu 2pz -0.451563 -0.710387 -0.000775 -0.088997 -0.187936 -0.187853 1Cu 2px -0.157085 -0.221209 0.138378 0.076651 0.585418 0.585191 1Cu 2py 0.060425 -0.034173 -0.692037 -0.525502 0.117245 0.117255 1Cu 3pz -0.126859 -0.199806 -0.000169 -0.025089 -0.053434 -0.053490 1Cu 3px -0.044108 -0.062204 0.038938 0.021569 0.166383 0.166587 1Cu 3py 0.016926 -0.009556 -0.194462 -0.147830 0.033304 0.033373 1Cu 1dz2 0.000045 0.000049 -0.000003 -0.000004 -0.000084 -0.000033 1Cu 1dxz -0.000062 -0.000066 -0.000012 -0.000001 -0.000137 -0.000069 1Cu 1dyz -0.000002 0.000019 0.000032 0.000021 -0.000025 -0.000012 1Cu 1dx2y2 -0.000025 -0.000013 0.000019 0.000006 0.000184 0.000082 1Cu 1dxy 0.000020 -0.000001 -0.000090 -0.000040 0.000059 0.000016 1Cu 2dz2 -0.000087 -0.000063 -0.000025 0.000002 0.000006 -0.000048 1Cu 2dxz 0.000140 0.000108 0.000045 -0.000012 -0.000034 -0.000108 1Cu 2dyz 0.000049 0.000003 -0.000061 -0.000027 -0.000001 -0.000014 1Cu 2dx2y2 0.000082 0.000038 -0.000063 -0.000017 0.000018 0.000132 1Cu 2dxy -0.000026 0.000050 0.000187 0.000045 -0.000014 0.000030 1Cu 3dz2 0.000059 -0.000103 0.000031 -0.000057 -0.000465 -0.000004 1Cu 3dxz -0.000095 0.000149 -0.000112 0.000097 -0.000602 0.000014 1Cu 3dyz -0.000063 0.000108 -0.000027 -0.000042 -0.000125 -0.000004 1Cu 3dx2y2 -0.000081 0.000105 0.000030 -0.000039 0.000898 -0.000036 1Cu 3dxy 0.000063 -0.000040 -0.000037 0.000247 0.000363 -0.000018 1Cu 4pz -0.002318 -0.002452 -0.000241 -0.000008 -0.001335 -0.001105 1Cu 4px -0.000886 -0.000807 0.000408 0.000285 0.004454 0.003606 1Cu 4py 0.000564 -0.000394 -0.003152 -0.001572 0.000975 0.000745 1Cu 4dz2 -0.000038 -0.000367 0.000052 -0.000076 -0.000194 -0.000025 1Cu 4dxz -0.000271 -0.000042 -0.000186 0.000138 -0.000219 -0.000015 1Cu 4dyz -0.001010 -0.001229 0.000161 -0.000033 -0.000035 -0.000020 1Cu 4dx2y2 -0.000274 -0.000065 -0.000030 -0.000122 0.000260 -0.000019 1Cu 4dxy -0.000188 -0.000599 -0.000524 -0.000090 -0.000026 -0.000119 1Cu 1f0 0.000092 -0.000011 -0.000813 -0.000613 -0.000716 -0.000728 1Cu 1f+1 -0.000678 -0.001085 -0.000089 -0.000203 0.000600 0.000610 1Cu 1f-1 -0.000702 -0.001322 -0.001174 -0.001046 0.000124 0.000126 1Cu 1f+2 0.001212 0.001866 -0.000201 0.000081 0.000898 0.000913 1Cu 1f-2 0.000378 0.000318 -0.001481 -0.001074 0.000374 0.000381 1Cu 1f+3 -0.000712 -0.000918 0.001075 0.000696 0.001054 0.001071 1Cu 1f-3 0.000059 -0.000113 -0.001109 -0.000851 0.000714 0.000726 2C 1s 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 2C 2s -0.000003 -0.000001 -0.000004 0.000001 0.000000 -0.000000 2C 3s 0.000445 0.000304 0.000553 -0.000136 0.000270 0.000016 2C 4s -0.002466 -0.001692 -0.002995 0.000715 -0.001393 -0.000089 2C 5s 0.001804 0.002045 0.001716 -0.000234 -0.000455 -0.000040 2C 1pz 0.000050 0.000036 0.000074 -0.000016 0.000037 0.000001 2C 1px 0.000008 0.000008 0.000017 -0.000007 0.000008 0.000002 2C 1py 0.000039 0.000022 0.000033 -0.000011 0.000022 0.000002 2C 2pz -0.001268 -0.000949 -0.001665 0.000354 -0.000753 -0.000043 2C 2px -0.000253 -0.000180 -0.000378 0.000130 -0.000151 0.000008 2C 2py -0.000909 -0.000573 -0.000911 0.000243 -0.000462 -0.000024 2C 3pz 0.000078 0.000372 0.000242 0.000143 -0.000327 0.000011 2C 3px 0.000011 -0.000096 0.000126 -0.000311 -0.000075 -0.000127 2C 3py 0.000444 0.000240 -0.000059 -0.000081 -0.000206 -0.000031 2C 1dz2 -0.000013 -0.000016 -0.000026 0.000000 -0.000010 0.000002 2C 1dxz -0.000011 -0.000004 -0.000010 0.000007 -0.000002 -0.000004 2C 1dyz -0.000030 -0.000019 -0.000034 0.000011 -0.000016 -0.000001 2C 1dx2y2 0.000018 0.000009 0.000006 0.000001 0.000003 0.000000 2C 1dxy -0.000002 -0.000004 -0.000009 -0.000002 -0.000004 -0.000004 2C 2dz2 -0.000319 -0.000210 -0.000405 0.000128 -0.000202 0.000020 2C 2dxz -0.000111 -0.000128 -0.000152 -0.000015 -0.000092 -0.000056 2C 2dyz -0.000490 -0.000357 -0.000586 0.000129 -0.000290 0.000003 2C 2dx2y2 0.000105 0.000069 0.000128 -0.000041 0.000084 0.000022 2C 2dxy -0.000097 -0.000101 -0.000122 0.000005 -0.000058 -0.000074 2C 1f0 -0.000015 0.000002 -0.000032 0.000021 -0.000016 0.000023 2C 1f+1 -0.000017 -0.000029 -0.000026 -0.000009 -0.000018 -0.000023 2C 1f-1 -0.000079 -0.000055 -0.000098 0.000031 -0.000058 0.000004 2C 1f+2 0.000044 0.000023 0.000047 -0.000016 0.000029 -0.000008 2C 1f-2 -0.000030 -0.000036 -0.000037 -0.000011 -0.000024 -0.000026 2C 1f+3 -0.000009 -0.000010 -0.000008 -0.000007 -0.000002 -0.000009 2C 1f-3 -0.000012 -0.000002 -0.000012 0.000007 -0.000010 0.000004 3C 1s 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 3C 2s -0.000004 -0.000001 0.000003 -0.000000 -0.000000 0.000000 3C 3s 0.000621 -0.000040 -0.000487 -0.000024 0.000278 -0.000008 3C 4s -0.003396 0.000253 0.002672 0.000132 -0.001432 0.000034 3C 5s 0.002592 -0.001075 -0.001532 -0.000155 -0.000514 0.000144 3C 1pz 0.000032 -0.000006 -0.000038 0.000001 0.000021 -0.000002 3C 1px 0.000026 -0.000006 -0.000021 -0.000001 0.000014 0.000002 3C 1py -0.000081 -0.000000 0.000056 0.000005 -0.000038 0.000001 3C 2pz -0.000929 0.000123 0.000868 0.000023 -0.000429 0.000005 3C 2px -0.000644 0.000124 0.000513 -0.000002 -0.000287 0.000020 3C 2py 0.001899 -0.000109 -0.001375 -0.000101 0.000763 -0.000005 3C 3pz 0.000053 -0.000199 -0.000372 0.000017 -0.000176 0.000057 3C 3px 0.000115 -0.000442 -0.000007 0.000174 -0.000125 -0.000116 3C 3py -0.000415 0.000082 0.000011 0.000095 0.000364 -0.000075 3C 1dz2 0.000010 0.000006 0.000001 -0.000004 0.000004 0.000002 3C 1dxz -0.000010 0.000002 0.000019 -0.000001 -0.000004 -0.000003 3C 1dyz 0.000035 -0.000001 -0.000028 -0.000003 0.000015 -0.000002 3C 1dx2y2 0.000026 -0.000002 -0.000019 -0.000002 0.000007 -0.000002 3C 1dxy 0.000024 -0.000008 -0.000015 0.000003 0.000008 0.000004 3C 2dz2 0.000185 -0.000005 -0.000129 -0.000020 0.000063 0.000044 3C 2dxz -0.000200 0.000004 0.000157 0.000030 -0.000099 -0.000053 3C 2dyz 0.000610 -0.000082 -0.000458 -0.000007 0.000262 -0.000023 3C 2dx2y2 0.000408 -0.000056 -0.000292 0.000002 0.000194 -0.000050 3C 2dxy 0.000369 0.000012 -0.000311 -0.000058 0.000175 0.000041 3C 1f0 0.000062 -0.000006 -0.000048 -0.000000 0.000031 -0.000002 3C 1f+1 -0.000006 0.000001 0.000007 -0.000004 -0.000008 0.000005 3C 1f-1 0.000003 -0.000013 -0.000005 0.000007 0.000002 -0.000009 3C 1f+2 0.000083 -0.000020 -0.000055 0.000006 0.000042 -0.000020 3C 1f-2 0.000058 0.000006 -0.000055 -0.000010 0.000034 0.000014 3C 1f+3 -0.000064 -0.000009 0.000057 0.000020 -0.000037 -0.000024 3C 1f-3 0.000039 -0.000015 -0.000012 0.000012 0.000017 -0.000024 4C 1s -0.000009 -0.000006 -0.000011 0.000003 -0.000005 -0.000000 4C 2s 0.000009 0.000007 0.000010 -0.000002 -0.000020 0.000001 4C 3s -0.000613 -0.000513 -0.000785 0.000147 -0.000179 -0.000058 4C 4s 0.002900 0.002553 0.003828 -0.000713 0.001819 0.000294 4C 5s -0.000596 0.000611 -0.000318 0.000283 0.000569 0.000099 4C 1pz 0.000076 0.000059 0.000100 -0.000023 0.000083 0.000019 4C 1px 0.000021 -0.000001 0.000028 -0.000023 0.000016 -0.000059 4C 1py 0.000068 0.000031 0.000060 -0.000022 0.000060 -0.000013 4C 2pz -0.001128 -0.000815 -0.001326 0.000281 -0.000766 0.000029 4C 2px -0.000492 0.000033 -0.000457 0.000413 -0.000168 -0.000042 4C 2py -0.000834 -0.000435 -0.000937 0.000315 -0.000531 0.000008 4C 3pz 0.001046 0.001519 0.000399 -0.000032 -0.000622 -0.000257 4C 3px -0.000104 0.000440 -0.000206 0.000428 -0.000162 0.000637 4C 3py -0.000068 0.001079 0.000615 0.000216 -0.000404 0.000097 4C 1dz2 -0.000041 -0.000028 0.000009 -0.000008 -0.000009 -0.000007 4C 1dxz -0.000020 0.000023 0.000003 0.000016 -0.000016 0.000006 4C 1dyz -0.000025 -0.000028 -0.000059 0.000003 -0.000004 -0.000001 4C 1dx2y2 -0.000026 0.000011 0.000014 0.000002 0.000025 0.000004 4C 1dxy -0.000012 -0.000004 -0.000012 0.000030 0.000010 0.000006 4C 2dz2 0.000556 0.000186 0.000358 -0.000226 0.000117 0.000029 4C 2dxz 0.000098 0.000133 -0.000055 0.000191 -0.000005 -0.000046 4C 2dyz 0.000594 0.000519 0.000887 -0.000156 0.000253 0.000021 4C 2dx2y2 0.000091 0.000032 -0.000091 0.000021 0.000052 0.000011 4C 2dxy 0.000154 0.000302 0.000202 0.000097 0.000104 0.000016 4C 1f0 -0.000018 -0.000077 -0.000054 -0.000079 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0.000023 32O 1dxy 0.000003 0.000009 0.000030 0.000022 0.000019 0.000012 32O 2dz2 0.000034 0.000055 -0.000041 -0.000011 0.000165 0.000123 32O 2dxz -0.000049 -0.000099 -0.000038 -0.000040 0.000281 0.000215 32O 2dyz -0.000129 -0.000158 0.000046 0.000028 0.000052 0.000039 32O 2dx2y2 -0.000033 -0.000047 0.000055 0.000034 -0.000447 -0.000349 32O 2dxy -0.000036 -0.000066 -0.000126 -0.000102 -0.000148 -0.000115 32O 1f0 0.000005 0.000006 -0.000006 -0.000002 -0.000075 -0.000071 32O 1f+1 0.000015 0.000025 0.000002 0.000004 0.000049 0.000046 32O 1f-1 0.000001 0.000001 -0.000009 -0.000004 -0.000007 -0.000008 32O 1f+2 -0.000008 -0.000013 -0.000001 -0.000004 0.000102 0.000094 32O 1f-2 -0.000004 -0.000006 0.000015 0.000011 0.000020 0.000018 32O 1f+3 0.000007 0.000010 -0.000011 -0.000008 0.000116 0.000104 32O 1f-3 -0.000002 0.000007 0.000042 0.000032 0.000052 0.000049 33O 1s 0.000109 -0.000044 0.000159 -0.000192 -0.000016 0.000015 33O 2s 0.000245 -0.000095 0.000356 -0.000428 -0.000038 0.000035 33O 3s -0.000106 -0.000010 -0.000139 0.000124 0.000050 -0.000071 33O 4s -0.000794 0.000330 -0.001209 0.001431 -0.000025 0.000258 33O 5s 0.000905 0.001167 0.001366 0.000276 0.000079 -0.000700 33O 1pz 0.000252 -0.000095 0.000399 -0.000474 -0.000010 0.000002 33O 1px 0.000037 0.000027 0.000067 -0.000037 -0.000051 0.000020 33O 1py 0.000212 -0.000064 0.000258 -0.000298 -0.000027 0.000007 33O 2pz 0.000557 -0.000123 0.000948 -0.001103 -0.000147 0.000178 33O 2px -0.000129 -0.000203 -0.000041 -0.000268 -0.000086 0.000156 33O 2py 0.000542 -0.000369 0.000543 -0.000672 -0.000121 0.000183 33O 3pz 0.000276 -0.000057 0.000323 -0.000343 -0.000467 -0.000095 33O 3px -0.000608 -0.000237 -0.000622 0.000087 0.000266 0.000179 33O 3py 0.000009 -0.000156 -0.000109 -0.000133 -0.000208 0.000033 33O 1dz2 -0.000065 0.000043 -0.000076 0.000089 0.000003 -0.000023 33O 1dxz -0.000031 0.000005 -0.000031 0.000016 -0.000002 0.000020 33O 1dyz -0.000080 0.000017 -0.000123 0.000144 0.000010 -0.000005 33O 1dx2y2 0.000014 -0.000005 0.000037 -0.000063 0.000004 0.000012 33O 1dxy -0.000020 -0.000013 -0.000025 0.000008 0.000005 0.000027 33O 2dz2 0.000058 -0.000149 -0.000220 0.000288 -0.000038 0.000152 33O 2dxz 0.000059 -0.000062 -0.000070 0.000126 0.000196 -0.000249 33O 2dyz -0.000259 0.000189 -0.000231 0.000294 0.000042 -0.000031 33O 2dx2y2 0.000244 -0.000066 0.000108 0.000024 -0.000070 -0.000033 33O 2dxy 0.000035 0.000089 0.000010 0.000106 0.000097 -0.000238 33O 1f0 -0.000053 0.000040 0.000039 -0.000078 0.000025 -0.000024 33O 1f+1 -0.000025 0.000028 0.000007 -0.000006 -0.000035 0.000026 33O 1f-1 0.000040 -0.000015 0.000079 -0.000102 -0.000002 0.000001 33O 1f+2 -0.000076 0.000057 -0.000031 0.000033 0.000002 -0.000007 33O 1f-2 -0.000019 0.000020 0.000003 -0.000006 -0.000051 0.000054 33O 1f+3 0.000002 0.000009 -0.000002 0.000013 -0.000025 0.000018 33O 1f-3 0.000030 -0.000010 0.000005 0.000012 0.000001 -0.000016 34O 1s 0.000104 0.000126 -0.000186 -0.000124 -0.000017 -0.000015 34O 2s 0.000234 0.000279 -0.000416 -0.000275 -0.000040 -0.000036 34O 3s -0.000122 -0.000071 0.000135 0.000065 0.000051 0.000069 34O 4s -0.000776 -0.000922 0.001473 0.000947 -0.000004 -0.000229 34O 5s 0.001677 -0.000580 -0.000960 0.000409 0.000003 0.000710 34O 1pz 0.000155 0.000147 -0.000295 -0.000176 -0.000031 -0.000011 34O 1px 0.000087 0.000155 -0.000205 -0.000153 0.000037 0.000014 34O 1py -0.000274 -0.000291 0.000429 0.000274 0.000039 0.000015 34O 2pz 0.000175 0.000334 -0.000671 -0.000564 -0.000126 -0.000180 34O 2px 0.000492 0.000149 -0.000553 -0.000234 -0.000016 0.000049 34O 2py -0.000541 -0.000832 0.000903 0.000611 0.000161 0.000227 34O 3pz -0.000329 -0.000017 0.000036 -0.000128 -0.000083 -0.000027 34O 3px 0.000789 0.000269 -0.000360 0.000047 -0.000431 0.000276 34O 3py 0.000063 -0.000289 -0.000019 0.000156 0.000283 -0.000015 34O 1dz2 0.000005 -0.000006 -0.000025 -0.000029 -0.000006 -0.000006 34O 1dxz -0.000023 -0.000053 0.000055 0.000040 -0.000000 0.000025 34O 1dyz 0.000088 0.000077 -0.000121 -0.000063 -0.000012 0.000012 34O 1dx2y2 0.000045 0.000034 -0.000085 -0.000060 -0.000000 0.000006 34O 1dxy 0.000036 0.000067 -0.000087 -0.000066 -0.000003 -0.000033 34O 2dz2 0.000091 0.000265 0.000052 0.000083 0.000084 0.000070 34O 2dxz -0.000100 0.000057 0.000172 0.000091 -0.000026 -0.000161 34O 2dyz 0.000012 0.000138 -0.000295 -0.000289 -0.000086 -0.000166 34O 2dx2y2 0.000193 0.000239 -0.000088 0.000006 -0.000172 -0.000147 34O 2dxy 0.000168 0.000100 -0.000192 -0.000082 0.000099 0.000250 34O 1f0 -0.000024 -0.000051 0.000046 0.000036 0.000004 0.000017 34O 1f+1 -0.000017 -0.000027 -0.000023 -0.000026 -0.000005 -0.000007 34O 1f-1 0.000037 0.000074 0.000040 0.000046 0.000023 0.000025 34O 1f+2 -0.000030 -0.000027 0.000025 0.000007 0.000044 0.000041 34O 1f-2 -0.000023 -0.000012 0.000080 0.000060 -0.000014 -0.000026 34O 1f+3 0.000036 0.000071 -0.000050 -0.000033 0.000016 0.000013 34O 1f-3 -0.000018 -0.000016 -0.000026 -0.000032 0.000046 0.000037 35O 1s 0.000108 0.000190 0.000115 0.000109 -0.000016 -0.000015 35O 2s 0.000240 0.000420 0.000258 0.000239 -0.000038 -0.000033 35O 3s -0.000058 -0.000079 -0.000094 -0.000033 0.000042 0.000048 35O 4s -0.000981 -0.001575 -0.000967 -0.000795 0.000012 -0.000182 35O 5s 0.001078 -0.000236 0.001529 -0.001404 0.000017 0.000800 35O 1pz 0.000256 0.000432 0.000303 0.000235 -0.000039 -0.000010 35O 1px 0.000041 0.000116 0.000056 0.000099 0.000043 0.000015 35O 1py 0.000206 0.000333 0.000178 0.000171 -0.000008 -0.000001 35O 2pz 0.000474 0.000954 0.000619 0.000731 -0.000183 -0.000260 35O 2px 0.000215 0.000122 0.000370 -0.000053 0.000016 0.000114 35O 2py 0.000478 0.000821 0.000338 0.000293 -0.000102 -0.000121 35O 3pz -0.000247 0.000133 -0.000138 0.000449 -0.000151 0.000042 35O 3px 0.000014 -0.000365 0.000582 -0.000282 -0.000309 0.000336 35O 3py -0.000004 0.000035 -0.000060 0.000062 -0.000258 0.000133 35O 1dz2 -0.000057 -0.000097 -0.000044 -0.000021 0.000004 -0.000010 35O 1dxz -0.000019 -0.000060 -0.000008 -0.000041 -0.000002 0.000037 35O 1dyz -0.000083 -0.000127 -0.000101 -0.000078 0.000010 0.000002 35O 1dx2y2 0.000025 0.000042 0.000035 0.000042 0.000004 -0.000012 35O 1dxy -0.000013 -0.000034 -0.000011 -0.000021 0.000005 0.000018 35O 2dz2 0.000008 -0.000017 -0.000265 -0.000255 0.000126 0.000152 35O 2dxz -0.000078 -0.000007 -0.000222 -0.000011 -0.000096 -0.000282 35O 2dyz -0.000207 -0.000423 -0.000067 -0.000164 0.000043 0.000049 35O 2dx2y2 0.000129 0.000153 -0.000007 -0.000113 -0.000077 0.000033 35O 2dxy -0.000056 -0.000089 -0.000076 -0.000076 -0.000131 -0.000172 35O 1f0 -0.000031 -0.000059 0.000053 0.000023 -0.000031 -0.000024 35O 1f+1 0.000009 0.000024 0.000052 0.000051 0.000025 0.000028 35O 1f-1 0.000036 0.000069 0.000058 0.000059 -0.000032 -0.000039 35O 1f+2 -0.000048 -0.000069 0.000020 0.000023 0.000021 0.000007 35O 1f-2 0.000024 0.000053 0.000047 0.000052 0.000040 0.000041 35O 1f+3 0.000016 0.000043 0.000001 0.000023 0.000020 0.000008 35O 1f-3 0.000016 0.000030 -0.000022 -0.000008 -0.000009 -0.000012 36 37 38 39 40 41 -1.06287 -1.05672 -1.05645 -1.05267 -1.01251 -1.01232 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.002496 0.000016 -0.000006 -0.000034 0.000872 -0.000734 0Cu 2s 0.008040 -0.000044 0.000010 0.000108 -0.002909 0.002370 0Cu 3s -0.018501 0.000133 -0.000059 -0.000253 0.006299 -0.005448 0Cu 4s -0.014790 0.000017 0.000047 -0.000196 0.006333 -0.004653 0Cu 5s 0.054536 -0.000051 -0.000019 0.000966 -0.021309 0.017865 0Cu 6s -0.000379 -0.001257 0.002376 -0.000016 -0.007116 0.006292 0Cu 1pz 0.000634 -0.006926 -0.002336 -0.000064 0.001002 -0.001196 0Cu 1px -0.002064 -0.001631 -0.002184 -0.000041 -0.002970 0.003389 0Cu 1py -0.000376 -0.002799 0.006962 -0.000043 -0.000401 0.000271 0Cu 2pz -0.001649 0.018423 0.006220 0.000174 -0.002642 0.003126 0Cu 2px 0.005371 0.004349 0.005802 0.000109 0.007854 -0.008866 0Cu 2py 0.000971 0.007447 -0.018528 0.000111 0.001107 -0.000728 0Cu 3pz -0.000334 0.001021 0.000309 -0.000016 -0.000402 0.000688 0Cu 3px 0.001093 0.000166 0.000366 0.000010 0.000960 -0.001882 0Cu 3py 0.000257 0.000401 -0.000961 0.000041 -0.000262 0.000036 0Cu 1dz2 0.002246 -0.001739 -0.000575 -0.005027 0.001441 -0.001971 0Cu 1dxz 0.002908 0.002771 0.000772 0.000765 0.002334 -0.003040 0Cu 1dyz 0.000708 0.000180 0.001072 -0.012726 0.000195 -0.000349 0Cu 1dx2y2 -0.004261 0.000524 0.001513 -0.001740 -0.003354 0.004401 0Cu 1dxy -0.001809 0.001389 -0.002937 -0.005021 -0.000603 0.001006 0Cu 2dz2 0.001485 -0.001108 -0.000367 -0.003321 0.000641 -0.001174 0Cu 2dxz 0.001939 0.001738 0.000490 0.000471 0.001073 -0.001744 0Cu 2dyz 0.000448 0.000118 0.000649 -0.008447 0.000080 -0.000239 0Cu 2dx2y2 -0.002844 0.000332 0.000939 -0.001163 -0.001535 0.002512 0Cu 2dxy -0.001151 0.000863 -0.001825 -0.003352 -0.000249 0.000663 0Cu 3dz2 0.002827 -0.001654 -0.000565 -0.004131 0.002002 -0.001994 0Cu 3dxz 0.003672 0.002707 0.000741 0.000728 0.003256 -0.003421 0Cu 3dyz 0.000879 0.000138 0.001141 -0.010419 0.000297 -0.000246 0Cu 3dx2y2 -0.005348 0.000495 0.001539 -0.001421 -0.004711 0.005034 0Cu 3dxy -0.002398 0.001390 -0.002956 -0.004057 -0.000890 0.000964 0Cu 4pz 0.001778 -0.012623 -0.004075 0.000013 0.004159 -0.005207 0Cu 4px -0.006409 -0.002633 -0.004208 -0.000198 -0.009854 0.013270 0Cu 4py -0.001380 -0.005011 0.012449 -0.000332 0.001768 -0.000877 0Cu 4dz2 0.002689 -0.001196 -0.000503 0.000001 -0.001155 -0.001173 0Cu 4dxz 0.003667 0.000658 -0.000251 0.000241 -0.002637 -0.000880 0Cu 4dyz 0.000606 -0.003070 -0.001478 0.000202 -0.000295 -0.000014 0Cu 4dx2y2 -0.005823 -0.000850 0.000911 -0.000393 0.006252 -0.001047 0Cu 4dxy -0.002899 -0.001413 -0.000248 0.000041 0.005407 -0.004190 0Cu 1f0 0.000074 0.000027 0.000269 -0.000064 -0.000109 0.000106 0Cu 1f+1 -0.000057 -0.000057 0.000021 0.000084 0.000074 -0.000075 0Cu 1f-1 -0.000007 -0.000408 0.000178 -0.000101 0.000006 -0.000015 0Cu 1f+2 -0.000086 0.000285 0.000232 -0.000064 0.000147 -0.000151 0Cu 1f-2 -0.000035 -0.000085 0.000279 0.000190 0.000034 -0.000039 0Cu 1f+3 -0.000105 -0.000120 -0.000192 -0.000016 0.000174 -0.000176 0Cu 1f-3 -0.000066 -0.000002 0.000068 -0.000116 0.000064 -0.000062 1Cu 1s -0.002497 0.000004 0.000013 -0.000026 -0.000948 -0.000631 1Cu 2s 0.008041 -0.000021 -0.000034 0.000084 0.003154 0.002027 1Cu 3s -0.018507 0.000017 0.000113 -0.000199 -0.006864 -0.004703 1Cu 4s -0.014788 0.000102 -0.000000 -0.000147 -0.006814 -0.003912 1Cu 5s 0.054485 -0.000365 -0.000120 0.000788 0.023168 0.015353 1Cu 6s -0.000362 0.001263 -0.002375 0.000026 0.007772 0.005460 1Cu 1pz -0.000696 -0.006939 -0.002315 0.000032 0.001137 0.001079 1Cu 1px 0.002041 -0.001651 -0.002180 0.000058 -0.003325 -0.003031 1Cu 1py 0.000378 -0.002813 0.006951 -0.000051 -0.000435 -0.000227 1Cu 2pz 0.001814 0.018460 0.006162 -0.000087 -0.002993 -0.002817 1Cu 2px -0.005312 0.004402 0.005793 -0.000152 0.008783 0.007921 1Cu 2py -0.000978 0.007483 -0.018498 0.000139 0.001196 0.000608 1Cu 3pz 0.000342 0.001018 0.000307 0.000023 -0.000482 -0.000645 1Cu 3px -0.001089 0.000172 0.000367 -0.000018 0.001164 0.001761 1Cu 3py -0.000255 0.000401 -0.000960 -0.000025 -0.000260 -0.000002 1Cu 1dz2 0.002278 0.001754 0.000517 -0.005051 -0.001644 -0.001785 1Cu 1dxz 0.002884 -0.002790 -0.000774 0.000727 -0.002671 -0.002771 1Cu 1dyz 0.000739 -0.000094 -0.001216 -0.012711 -0.000241 -0.000325 1Cu 1dx2y2 -0.004266 -0.000479 -0.001522 -0.001722 0.003815 0.003988 1Cu 1dxy -0.001795 -0.001328 0.002890 -0.005057 0.000720 0.000944 1Cu 2dz2 0.001506 0.001116 0.000329 -0.003336 -0.000764 -0.001089 1Cu 2dxz 0.001924 -0.001751 -0.000493 0.000447 -0.001267 -0.001619 1Cu 2dyz 0.000469 -0.000060 -0.000746 -0.008437 -0.000115 -0.000232 1Cu 2dx2y2 -0.002848 -0.000301 -0.000945 -0.001152 0.001799 0.002317 1Cu 2dxy -0.001141 -0.000823 0.001793 -0.003375 0.000326 0.000637 1Cu 3dz2 0.002854 0.001664 0.000518 -0.004155 -0.002196 -0.001740 1Cu 3dxz 0.003647 -0.002733 -0.000744 0.000691 -0.003635 -0.003051 1Cu 3dyz 0.000900 -0.000070 -0.001251 -0.010405 -0.000316 -0.000199 1Cu 3dx2y2 -0.005353 -0.000446 -0.001536 -0.001401 0.005232 0.004468 1Cu 3dxy -0.002388 -0.001332 0.002925 -0.004090 0.001007 0.000875 1Cu 4pz -0.001883 -0.012605 -0.004051 -0.000086 0.004779 0.004770 1Cu 4px 0.006358 -0.002667 -0.004193 0.000253 -0.011261 -0.012055 1Cu 4py 0.001374 -0.004995 0.012435 0.000149 0.001816 0.000631 1Cu 4dz2 0.002730 0.001191 0.000471 -0.000028 0.001039 -0.001273 1Cu 4dxz 0.003667 -0.000694 0.000286 0.000210 0.002481 -0.001202 1Cu 4dyz 0.000653 0.003070 0.001410 0.000196 0.000188 -0.000131 1Cu 4dx2y2 -0.005827 0.000854 -0.000929 -0.000341 -0.006349 -0.000359 1Cu 4dxy -0.002879 0.001411 0.000222 0.000063 -0.005846 -0.003556 1Cu 1f0 -0.000073 0.000026 0.000269 0.000061 -0.000120 -0.000093 1Cu 1f+1 0.000056 -0.000058 0.000021 -0.000085 0.000081 0.000065 1Cu 1f-1 0.000005 -0.000411 0.000178 0.000096 0.000008 0.000014 1Cu 1f+2 0.000089 0.000284 0.000232 0.000064 0.000163 0.000134 1Cu 1f-2 0.000035 -0.000085 0.000275 -0.000193 0.000038 0.000035 1Cu 1f+3 0.000103 -0.000121 -0.000192 0.000018 0.000192 0.000155 1Cu 1f-3 0.000067 -0.000003 0.000069 0.000115 0.000071 0.000055 2C 1s -0.004516 -0.006386 0.001562 0.004676 -0.000050 0.000240 2C 2s -0.009402 -0.013301 0.003246 0.009736 -0.000105 0.000511 2C 3s 0.013933 0.019675 -0.004732 -0.014618 0.000109 -0.000509 2C 4s 0.010619 0.014279 -0.003802 -0.009203 0.000315 -0.002643 2C 5s -0.017434 -0.028465 0.007497 -0.011774 -0.003949 0.001175 2C 1pz 0.007352 0.010251 -0.002510 -0.007477 0.000145 -0.000368 2C 1px 0.001404 0.001926 -0.000477 -0.001421 -0.000228 0.000013 2C 1py 0.004826 0.006812 -0.001642 -0.004911 0.000010 -0.000228 2C 2pz 0.001895 0.003414 -0.001190 -0.001828 0.000315 -0.001707 2C 2px 0.000199 0.000810 -0.000403 -0.000225 -0.000125 -0.000295 2C 2py 0.001345 0.001599 -0.000060 -0.001275 0.000008 -0.000895 2C 3pz -0.002275 -0.004701 0.002200 -0.004184 -0.000535 0.000524 2C 3px 0.000227 -0.001071 0.000868 -0.001206 -0.001810 0.000479 2C 3py -0.003450 -0.004001 -0.001070 -0.001446 -0.000761 -0.000723 2C 1dz2 0.000305 0.000407 -0.000153 -0.000307 0.000021 -0.000049 2C 1dxz 0.000085 0.000126 -0.000040 -0.000079 -0.000025 0.000004 2C 1dyz 0.000550 0.000741 -0.000162 -0.000557 0.000006 -0.000041 2C 1dx2y2 -0.000082 -0.000141 -0.000022 0.000077 -0.000008 0.000019 2C 1dxy 0.000139 0.000173 -0.000063 -0.000142 -0.000029 0.000005 2C 2dz2 0.000134 0.000247 0.000060 0.000037 0.000194 -0.000407 2C 2dxz 0.000009 -0.000248 0.000104 0.000023 -0.000257 -0.000144 2C 2dyz -0.000204 0.000385 -0.000236 0.000450 0.000172 -0.000616 2C 2dx2y2 0.000244 0.000587 -0.000030 -0.000265 0.000040 0.000158 2C 2dxy 0.000098 0.000403 -0.000106 -0.000027 -0.000168 -0.000070 2C 1f0 -0.000083 -0.000121 0.000006 0.000090 0.000055 -0.000053 2C 1f+1 -0.000281 -0.000398 0.000070 0.000293 -0.000048 -0.000026 2C 1f-1 0.000194 0.000273 -0.000060 -0.000121 0.000031 -0.000073 2C 1f+2 0.000133 0.000160 -0.000048 -0.000167 -0.000030 0.000046 2C 1f-2 0.000147 0.000213 -0.000048 -0.000140 -0.000061 -0.000003 2C 1f+3 -0.000028 -0.000053 0.000009 0.000058 -0.000033 0.000021 2C 1f-3 -0.000160 -0.000196 0.000049 0.000145 0.000006 -0.000028 3C 1s -0.004403 -0.001491 -0.006410 -0.004787 0.000068 0.000226 3C 2s -0.009164 -0.003097 -0.013349 -0.009966 0.000140 0.000477 3C 3s 0.013606 0.004540 0.019761 0.014978 -0.000118 -0.000463 3C 4s 0.010259 0.003472 0.014260 0.009361 -0.000640 -0.002544 3C 5s -0.018277 -0.006599 -0.030603 0.009963 0.005449 -0.001050 3C 1pz 0.004188 0.001389 0.006079 0.004468 0.000007 -0.000183 3C 1px 0.002749 0.000919 0.003986 0.002939 -0.000269 -0.000164 3C 1py -0.007108 -0.002375 -0.010192 -0.007592 0.000047 0.000314 3C 2pz 0.001127 -0.000013 0.001440 0.001192 -0.000009 -0.000869 3C 2px 0.000774 0.000191 0.000906 0.000757 -0.000304 -0.000598 3C 2py -0.001559 -0.001091 -0.003116 -0.001553 0.000376 0.001454 3C 3pz -0.003077 0.001239 -0.003809 0.001138 0.000960 -0.000537 3C 3px -0.002037 0.000187 -0.002150 0.000799 -0.001518 -0.000521 3C 3py 0.002328 0.002178 0.005281 -0.003797 -0.001678 0.000273 3C 1dz2 -0.000146 -0.000106 -0.000176 -0.000161 0.000010 0.000001 3C 1dxz 0.000126 0.000002 0.000198 0.000129 -0.000018 -0.000028 3C 1dyz -0.000490 -0.000142 -0.000672 -0.000520 -0.000005 0.000029 3C 1dx2y2 -0.000236 -0.000102 -0.000343 -0.000247 -0.000003 0.000023 3C 1dxy -0.000278 -0.000093 -0.000386 -0.000290 0.000029 0.000036 3C 2dz2 -0.000156 0.000033 -0.000488 -0.000012 0.000184 0.000110 3C 2dxz -0.000193 0.000032 -0.000267 -0.000223 -0.000190 -0.000199 3C 2dyz 0.000216 -0.000223 -0.000405 0.000418 0.000121 0.000455 3C 2dx2y2 -0.000014 0.000164 0.000279 0.000155 -0.000165 0.000336 3C 2dxy 0.000151 -0.000041 0.000004 0.000282 0.000342 0.000342 3C 1f0 -0.000218 -0.000062 -0.000301 -0.000174 0.000011 0.000017 3C 1f+1 -0.000090 -0.000028 -0.000094 -0.000063 0.000008 -0.000021 3C 1f-1 0.000045 0.000029 0.000037 0.000049 -0.000014 0.000001 3C 1f+2 -0.000177 -0.000044 -0.000262 -0.000149 -0.000041 0.000032 3C 1f-2 0.000094 0.000025 0.000115 0.000136 0.000048 0.000050 3C 1f+3 -0.000089 -0.000020 -0.000112 -0.000125 -0.000070 -0.000061 3C 1f-3 0.000267 0.000073 0.000400 0.000304 -0.000053 0.000018 4C 1s -0.031219 -0.043071 0.010542 0.031041 -0.000291 0.001395 4C 2s -0.066118 -0.091296 0.022345 0.065789 -0.000621 0.002946 4C 3s 0.106873 0.148850 -0.036423 -0.106927 0.000886 -0.003021 4C 4s 0.070688 0.092292 -0.022662 -0.069359 0.001986 -0.015042 4C 5s 0.004218 0.007241 -0.001577 0.005296 0.001858 -0.008340 4C 1pz 0.029520 0.040170 -0.010086 -0.028833 0.001734 -0.001468 4C 1px 0.005567 0.007526 -0.002023 -0.005443 -0.004589 0.001090 4C 1py 0.020176 0.027544 -0.006329 -0.019671 -0.000777 -0.000431 4C 2pz 0.008477 0.009744 -0.002841 -0.005247 -0.000073 -0.004396 4C 2px 0.001552 0.002670 -0.000707 -0.000778 0.002108 -0.001350 4C 2py 0.006149 0.007749 -0.001332 -0.003943 0.000935 -0.003435 4C 3pz -0.007753 -0.020632 0.002098 -0.010256 -0.005919 -0.000469 4C 3px -0.001867 -0.002583 -0.000410 -0.001701 0.006980 -0.001862 4C 3py -0.004376 -0.011807 0.006830 -0.007242 -0.000431 -0.000260 4C 1dz2 -0.001485 -0.002029 0.000551 0.001482 0.000152 0.000016 4C 1dxz -0.003477 -0.004746 0.001197 0.003408 -0.000292 0.000216 4C 1dyz 0.001837 0.002530 -0.000649 -0.001719 0.000046 -0.000182 4C 1dx2y2 0.005512 0.007555 -0.001800 -0.005404 0.000056 -0.000272 4C 1dxy 0.003175 0.004360 -0.001062 -0.003079 -0.000194 -0.000114 4C 2dz2 0.001114 0.000996 -0.001010 -0.001068 -0.000303 0.001182 4C 2dxz -0.000458 -0.000530 -0.000249 0.000806 0.000085 0.001562 4C 2dyz 0.002433 0.002877 -0.000245 -0.002780 -0.000154 0.000675 4C 2dx2y2 0.001325 0.001720 -0.001086 -0.001805 0.000098 -0.002158 4C 2dxy 0.001272 0.001737 -0.000455 -0.001604 0.000464 -0.000927 4C 1f0 -0.001296 -0.001834 0.000380 0.001304 -0.000034 0.000172 4C 1f+1 -0.002604 -0.003666 0.000874 0.002625 -0.000045 0.000322 4C 1f-1 -0.001379 -0.001915 0.000442 0.001326 -0.000035 0.000026 4C 1f+2 0.002436 0.003391 -0.000891 -0.002430 0.000014 -0.000294 4C 1f-2 -0.000375 -0.000502 0.000086 0.000355 0.000057 -0.000044 4C 1f+3 0.000195 0.000273 -0.000036 -0.000207 -0.000009 -0.000083 4C 1f-3 -0.002115 -0.002995 0.000736 0.002127 -0.000074 0.000282 5C 1s -0.030443 -0.010074 -0.043204 -0.031791 0.000388 0.001313 5C 2s -0.064467 -0.021349 -0.091570 -0.067370 0.000827 0.002766 5C 3s 0.103971 0.034637 0.148944 0.109160 -0.001362 -0.002599 5C 4s 0.069762 0.022317 0.093916 0.072302 -0.001305 -0.015476 5C 5s 0.004242 0.001018 0.008587 -0.004564 -0.002859 -0.010858 5C 1pz 0.017499 0.005321 0.024586 0.017927 0.001268 -0.000428 5C 1px 0.011232 0.003615 0.015751 0.011510 -0.004742 -0.000959 5C 1py -0.028516 -0.009603 -0.039851 -0.029228 -0.000619 0.000820 5C 2pz 0.005447 0.001178 0.007120 0.003861 -0.001144 -0.002441 5C 2px 0.003127 0.000540 0.003194 0.002004 0.002512 -0.002206 5C 2py -0.008280 -0.002866 -0.010263 -0.005537 0.001251 0.004628 5C 3pz -0.004340 -0.005847 -0.010894 0.005770 -0.000482 -0.002731 5C 3px -0.002885 -0.003457 -0.008695 0.003768 0.010689 -0.001301 5C 3py 0.008322 0.001122 0.020651 -0.009335 -0.001417 0.004134 5C 1dz2 -0.003568 -0.001124 -0.005050 -0.003667 0.000118 0.000204 5C 1dxz -0.003241 -0.001047 -0.004581 -0.003369 -0.000086 0.000154 5C 1dyz -0.003139 -0.001067 -0.004422 -0.003142 -0.000069 0.000178 5C 1dx2y2 0.004581 0.001539 0.006437 0.004732 -0.000215 -0.000214 5C 1dxy 0.001117 0.000376 0.001578 0.001183 0.000267 0.000020 5C 2dz2 -0.001750 -0.001288 -0.001974 -0.002132 -0.000029 0.001113 5C 2dxz -0.000529 -0.000607 -0.000806 -0.000772 0.000233 0.001235 5C 2dyz -0.002689 -0.000396 -0.003564 -0.003421 0.000118 0.000137 5C 2dx2y2 0.000058 -0.000389 0.000332 0.000534 0.000153 -0.002435 5C 2dxy -0.000676 -0.000175 -0.000578 -0.000644 -0.000723 -0.000808 5C 1f0 -0.000350 -0.000137 -0.000549 -0.000421 0.000070 0.000130 5C 1f+1 -0.001532 -0.000545 -0.002233 -0.001651 -0.000008 0.000261 5C 1f-1 0.000198 0.000154 0.000261 0.000205 0.000028 -0.000015 5C 1f+2 0.000872 0.000253 0.001248 0.000889 -0.000006 0.000023 5C 1f-2 0.002208 0.000789 0.003197 0.002321 -0.000095 -0.000203 5C 1f+3 -0.002520 -0.000843 -0.003630 -0.002649 0.000026 0.000313 5C 1f-3 0.002427 0.000803 0.003502 0.002559 0.000004 -0.000284 6C 1s -0.030219 0.010555 0.042959 -0.032177 -0.000254 0.001363 6C 2s -0.063994 0.022369 0.091051 -0.068188 -0.000544 0.002874 6C 3s 0.103198 -0.036291 -0.148093 0.110487 0.001126 -0.002778 6C 4s 0.069290 -0.023387 -0.093413 0.073162 -0.000462 -0.015645 6C 5s 0.004176 -0.001051 -0.008670 -0.004525 0.001559 -0.011158 6C 1pz -0.017391 0.005604 0.024474 -0.018173 0.001301 0.000284 6C 1px -0.011125 0.003774 0.015621 -0.011604 -0.004638 0.001517 6C 1py 0.028310 -0.010052 -0.039632 0.029589 -0.000706 -0.000751 6C 2pz -0.005418 0.001243 0.007102 -0.003947 -0.000859 0.002562 6C 2px -0.003100 0.000587 0.003173 -0.001986 0.002778 0.001960 6C 2py 0.008225 -0.002972 -0.010236 0.005636 0.000730 -0.004760 6C 3pz 0.004235 -0.005821 -0.010903 -0.005714 -0.000157 0.002719 6C 3px 0.002804 -0.003441 -0.008698 -0.003737 0.010814 0.000084 6C 3py -0.008206 0.001089 0.020657 0.009145 -0.001897 -0.003875 6C 1dz2 -0.003552 0.001184 0.005036 -0.003723 -0.000096 0.000220 6C 1dxz -0.003198 0.001091 0.004528 -0.003390 0.000102 0.000144 6C 1dyz -0.003120 0.001117 0.004403 -0.003186 0.000088 0.000171 6C 1dx2y2 0.004544 -0.001609 -0.006396 0.004785 0.000192 -0.000241 6C 1dxy 0.001134 -0.000403 -0.001604 0.001224 -0.000263 0.000051 6C 2dz2 -0.001738 0.001318 0.001966 -0.002141 0.000160 0.001115 6C 2dxz -0.000514 0.000617 0.000790 -0.000775 -0.000095 0.001246 6C 2dyz -0.002673 0.000440 0.003538 -0.003463 -0.000103 0.000149 6C 2dx2y2 0.000065 0.000382 -0.000336 0.000538 -0.000432 -0.002419 6C 2dxy -0.000683 0.000188 0.000583 -0.000638 0.000631 -0.000893 6C 1f0 0.000353 -0.000145 -0.000553 0.000433 0.000055 -0.000138 6C 1f+1 0.001515 -0.000568 -0.002213 0.001663 -0.000038 -0.000260 6C 1f-1 -0.000198 0.000158 0.000262 -0.000208 0.000030 0.000013 6C 1f+2 -0.000866 0.000267 0.001242 -0.000901 -0.000008 -0.000022 6C 1f-2 -0.002190 0.000823 0.003177 -0.002349 -0.000073 0.000213 6C 1f+3 0.002511 -0.000886 -0.003625 0.002691 -0.000008 -0.000319 6C 1f-3 -0.002402 0.000839 0.003473 -0.002583 0.000036 0.000283 7C 1s -0.030916 0.043076 -0.010102 0.031481 0.000464 0.001362 7C 2s -0.065477 0.091308 -0.021413 0.066722 0.000986 0.002876 7C 3s 0.105837 -0.148885 0.034905 -0.108462 -0.001292 -0.002923 7C 4s 0.069998 -0.092207 0.021712 -0.070236 -0.003610 -0.014801 7C 5s 0.004153 -0.007376 0.001620 0.005232 -0.002853 -0.008123 7C 1pz -0.029241 0.040180 -0.009678 0.029242 0.001913 0.001279 7C 1px -0.005543 0.007578 -0.001948 0.005575 -0.004687 -0.000587 7C 1py -0.019969 0.027535 -0.006044 0.019941 -0.000725 0.000514 7C 2pz -0.008414 0.009782 -0.002760 0.005356 0.000407 0.004412 7C 2px -0.001597 0.002724 -0.000721 0.000869 0.002269 0.001063 7C 2py -0.006101 0.007774 -0.001276 0.004024 0.001319 0.003309 7C 3pz 0.007585 -0.020866 0.002103 0.010091 -0.005997 0.001097 7C 3px 0.001872 -0.002563 -0.000428 0.001620 0.007150 0.001074 7C 3py 0.004319 -0.011937 0.006836 0.007049 -0.000475 0.000280 7C 1dz2 -0.001462 0.002018 -0.000527 0.001496 -0.000149 0.000032 7C 1dxz -0.003451 0.004757 -0.001151 0.003463 0.000316 0.000186 7C 1dyz 0.001806 -0.002512 0.000619 -0.001732 -0.000066 -0.000176 7C 1dx2y2 0.005445 -0.007537 0.001719 -0.005467 -0.000089 -0.000265 7C 1dxy 0.003172 -0.004400 0.001027 -0.003152 0.000177 -0.000136 7C 2dz2 0.001085 -0.000971 0.000988 -0.001057 0.000432 0.001130 7C 2dxz -0.000429 0.000503 0.000265 0.000772 0.000084 0.001583 7C 2dyz 0.002405 -0.002866 0.000210 -0.002796 0.000232 0.000658 7C 2dx2y2 0.001314 -0.001710 0.001063 -0.001826 -0.000332 -0.002135 7C 2dxy 0.001283 -0.001751 0.000443 -0.001652 -0.000564 -0.000868 7C 1f0 0.001275 -0.001823 0.000359 -0.001313 -0.000053 -0.000168 7C 1f+1 0.002584 -0.003675 0.000840 -0.002669 -0.000082 -0.000317 7C 1f-1 0.001369 -0.001920 0.000424 -0.001349 -0.000039 -0.000022 7C 1f+2 -0.002409 0.003387 -0.000857 0.002461 0.000047 0.000293 7C 1f-2 0.000364 -0.000493 0.000079 -0.000353 0.000062 0.000038 7C 1f+3 -0.000201 0.000285 -0.000036 0.000216 0.000001 0.000086 7C 1f-3 0.002089 -0.002987 0.000705 -0.002153 -0.000106 -0.000271 8C 1s -0.004370 0.001562 0.006373 -0.004844 -0.000045 0.000235 8C 2s -0.009096 0.003245 0.013272 -0.010086 -0.000092 0.000495 8C 3s 0.013507 -0.004761 -0.019647 0.015158 0.000073 -0.000480 8C 4s 0.010172 -0.003627 -0.014171 0.009474 0.000364 -0.002613 8C 5s -0.018040 0.006649 0.030595 0.009775 -0.005543 -0.000352 8C 1pz -0.004156 0.001456 0.006046 -0.004523 0.000025 0.000183 8C 1px -0.002731 0.000963 0.003966 -0.002977 -0.000251 0.000196 8C 1py 0.007054 -0.002489 -0.010132 0.007682 0.000015 -0.000321 8C 2pz -0.001122 0.000005 0.001419 -0.001210 0.000085 0.000866 8C 2px -0.000764 0.000207 0.000910 -0.000756 -0.000241 0.000637 8C 2py 0.001538 -0.001119 -0.003102 0.001579 0.000206 -0.001493 8C 3pz 0.003082 0.001227 -0.003805 -0.001090 0.001025 0.000429 8C 3px 0.001989 0.000182 -0.002142 -0.000810 -0.001442 0.000666 8C 3py -0.002277 0.002164 0.005298 0.003769 -0.001697 -0.000058 8C 1dz2 -0.000144 0.000109 0.000175 -0.000162 -0.000009 0.000002 8C 1dxz 0.000126 -0.000004 -0.000197 0.000132 0.000015 -0.000030 8C 1dyz -0.000487 0.000150 0.000668 -0.000526 0.000008 0.000029 8C 1dx2y2 -0.000234 0.000106 0.000341 -0.000250 0.000006 0.000023 8C 1dxy -0.000275 0.000096 0.000383 -0.000293 -0.000026 0.000039 8C 2dz2 -0.000155 -0.000030 0.000487 -0.000019 -0.000169 0.000130 8C 2dxz -0.000192 -0.000031 0.000263 -0.000225 0.000168 -0.000219 8C 2dyz 0.000220 0.000220 0.000409 0.000416 -0.000066 0.000469 8C 2dx2y2 -0.000014 -0.000164 -0.000279 0.000158 0.000201 0.000316 8C 2dxy 0.000147 0.000038 -0.000002 0.000279 -0.000298 0.000381 8C 1f0 0.000215 -0.000064 -0.000296 0.000174 0.000010 -0.000018 8C 1f+1 0.000090 -0.000029 -0.000094 0.000065 0.000010 0.000020 8C 1f-1 -0.000045 0.000029 0.000038 -0.000051 -0.000014 0.000000 8C 1f+2 0.000177 -0.000048 -0.000264 0.000154 -0.000044 -0.000028 8C 1f-2 -0.000091 0.000027 0.000110 -0.000134 0.000042 -0.000055 8C 1f+3 0.000092 -0.000023 -0.000117 0.000130 -0.000063 0.000069 8C 1f-3 -0.000264 0.000077 0.000396 -0.000306 -0.000056 -0.000012 9C 1s -0.004471 0.006383 -0.001496 0.004740 0.000080 0.000235 9C 2s -0.009306 0.013297 -0.003109 0.009870 0.000169 0.000499 9C 3s 0.013786 -0.019656 0.004526 -0.014806 -0.000184 -0.000496 9C 4s 0.010543 -0.014341 0.003669 -0.009389 -0.000586 -0.002602 9C 5s -0.017167 0.028767 -0.007435 -0.011504 0.004295 0.000803 9C 1pz -0.007279 0.010252 -0.002405 0.007581 0.000191 0.000352 9C 1px -0.001393 0.001925 -0.000456 0.001444 -0.000228 0.000011 9C 1py -0.004773 0.006803 -0.001570 0.004975 0.000038 0.000226 9C 2pz -0.001889 0.003413 -0.001158 0.001884 0.000520 0.001667 9C 2px -0.000172 0.000841 -0.000408 0.000221 -0.000073 0.000309 9C 2py -0.001330 0.001620 -0.000048 0.001291 0.000116 0.000890 9C 3pz 0.002311 -0.004789 0.002220 0.004085 -0.000624 -0.000458 9C 3px -0.000388 -0.001065 0.000871 0.001284 -0.001897 -0.000331 9C 3py 0.003337 -0.004020 -0.001090 0.001470 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-0.004088 0.000986 -0.003172 -0.000216 0.000070 33O 2dxy 0.000037 -0.000133 0.000044 -0.000037 0.000038 -0.000002 33O 1f0 -0.000427 0.000608 -0.000148 0.000437 0.000030 0.000007 33O 1f+1 -0.000482 0.000664 -0.000169 0.000484 0.000073 0.000003 33O 1f-1 0.000029 0.000031 -0.000014 -0.000003 0.000023 -0.000017 33O 1f+2 0.000889 -0.001283 0.000294 -0.000929 -0.000075 -0.000018 33O 1f-2 -0.000165 0.000243 -0.000047 0.000183 0.000024 -0.000004 33O 1f+3 0.000496 -0.000691 0.000161 -0.000511 -0.000022 -0.000021 33O 1f-3 0.000010 -0.000014 0.000017 -0.000027 0.000023 -0.000008 34O 1s -0.029896 0.010288 0.041829 -0.031143 -0.002326 0.001565 34O 2s -0.070622 0.024317 0.098894 -0.073639 -0.005475 0.003733 34O 3s 0.100607 -0.034859 -0.142055 0.105729 0.007418 -0.005869 34O 4s 0.137005 -0.045966 -0.185561 0.140157 0.012137 -0.005418 34O 5s 0.037321 -0.016903 -0.075180 0.045033 0.008414 0.004458 34O 1pz -0.005672 0.000868 0.007289 -0.005050 -0.000170 0.000254 34O 1px 0.035816 -0.012802 -0.051383 0.038567 0.001440 -0.002469 34O 1py -0.001513 0.000272 0.003851 -0.003163 -0.000098 0.000399 34O 2pz -0.005301 0.000738 0.006865 -0.004654 -0.000679 0.000012 34O 2px 0.028209 -0.010229 -0.041488 0.031055 0.001634 -0.000948 34O 2py 0.000063 -0.000351 0.001641 -0.001649 0.000441 0.000047 34O 3pz 0.001212 0.001725 0.003256 0.000363 0.001218 -0.000088 34O 3px 0.008313 -0.002892 -0.010041 0.006229 0.005599 0.005534 34O 3py -0.003814 0.000846 -0.002122 -0.001976 -0.002537 -0.000620 34O 1dz2 -0.000967 0.000399 0.001323 -0.001039 -0.000045 0.000070 34O 1dxz -0.000205 0.000084 0.000356 -0.000219 -0.000009 0.000010 34O 1dyz -0.000105 -0.000028 -0.000008 -0.000081 0.000027 0.000039 34O 1dx2y2 0.001546 -0.000524 -0.002293 0.001680 0.000070 -0.000095 34O 1dxy -0.000579 0.000162 0.000715 -0.000627 -0.000040 0.000039 34O 2dz2 -0.002804 0.001076 0.004284 -0.003119 -0.000443 -0.000192 34O 2dxz -0.000693 0.000231 0.000730 -0.000779 0.000134 0.000037 34O 2dyz -0.000694 0.000380 0.001657 -0.000773 -0.000277 -0.000172 34O 2dx2y2 0.003979 -0.001330 -0.005562 0.004458 0.000524 0.000168 34O 2dxy -0.001504 0.000654 0.002702 -0.001629 -0.000486 -0.000200 34O 1f0 0.000201 -0.000094 -0.000332 0.000244 0.000006 0.000001 34O 1f+1 -0.000738 0.000251 0.001047 -0.000788 -0.000065 0.000018 34O 1f-1 0.000107 -0.000031 -0.000160 0.000122 0.000019 0.000004 34O 1f+2 -0.000118 0.000044 0.000131 -0.000108 0.000024 0.000014 34O 1f-2 -0.000007 -0.000008 -0.000031 -0.000009 0.000029 0.000014 34O 1f+3 -0.000779 0.000278 0.001155 -0.000853 -0.000074 0.000015 34O 1f-3 0.000403 -0.000152 -0.000563 0.000422 0.000063 -0.000004 35O 1s -0.030687 0.042117 -0.009881 0.030589 -0.001910 0.000638 35O 2s -0.072502 0.099590 -0.023358 0.072336 -0.004483 0.001538 35O 3s 0.103352 -0.143176 0.033513 -0.103906 0.005827 -0.002715 35O 4s 0.140594 -0.186668 0.044079 -0.137698 0.011248 -0.001111 35O 5s 0.038610 -0.074510 0.016620 -0.044525 0.005026 0.005708 35O 1pz -0.002215 0.001442 -0.000899 0.000730 -0.000074 -0.000125 35O 1px 0.035040 -0.049088 0.011149 -0.035791 0.000306 -0.001962 35O 1py 0.012284 -0.017956 0.005139 -0.013551 0.000057 -0.000830 35O 2pz -0.003080 0.002688 -0.001281 0.001484 -0.000745 -0.000151 35O 2px 0.027964 -0.039972 0.008941 -0.029176 0.000670 -0.000789 35O 2py 0.008944 -0.013480 0.004100 -0.010382 -0.000035 -0.000234 35O 3pz 0.003276 0.003670 0.000273 -0.001494 0.004936 0.002291 35O 3px 0.007128 -0.007965 0.002759 -0.005230 0.005867 0.006654 35O 3py 0.004719 -0.001186 -0.000750 -0.003094 0.003809 0.002939 35O 1dz2 -0.000904 0.001382 -0.000258 0.000950 -0.000010 0.000041 35O 1dxz 0.000224 -0.000257 0.000071 -0.000240 0.000064 0.000041 35O 1dyz 0.000219 -0.000126 -0.000011 -0.000198 0.000015 -0.000018 35O 1dx2y2 0.001200 -0.001717 0.000421 -0.001230 0.000015 -0.000066 35O 1dxy 0.001308 -0.001770 0.000448 -0.001345 0.000053 -0.000046 35O 2dz2 -0.002276 0.002841 -0.000631 0.002434 -0.000362 -0.000211 35O 2dxz 0.000272 -0.000624 0.000182 -0.000269 0.000145 0.000002 35O 2dyz 0.000947 -0.002127 0.000489 -0.001000 0.000245 0.000177 35O 2dx2y2 0.003184 -0.004333 0.001084 -0.003443 0.000380 0.000277 35O 2dxy 0.003405 -0.005084 0.001183 -0.003661 0.000535 0.000335 35O 1f0 -0.000067 0.000082 -0.000036 0.000064 -0.000034 -0.000014 35O 1f+1 -0.000631 0.000890 -0.000213 0.000644 -0.000034 0.000010 35O 1f-1 -0.000347 0.000550 -0.000126 0.000392 -0.000035 -0.000013 35O 1f+2 0.000028 -0.000064 0.000016 -0.000027 0.000048 0.000023 35O 1f-2 0.000130 -0.000143 0.000036 -0.000127 0.000021 0.000005 35O 1f+3 -0.000331 0.000480 -0.000132 0.000357 -0.000001 0.000006 35O 1f-3 -0.000892 0.001240 -0.000282 0.000919 -0.000055 0.000006 42 43 44 45 46 47 -0.97612 -0.97029 -0.96996 -0.96727 -0.72280 -0.71984 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.002658 -0.000032 -0.000023 -0.000049 -0.002472 0.000026 0Cu 2s 0.008693 0.000089 0.000055 0.000160 0.007862 -0.000072 0Cu 3s -0.019518 -0.000267 -0.000207 -0.000354 -0.018687 0.000213 0Cu 4s -0.017774 -0.000062 0.000036 -0.000337 -0.016430 0.000072 0Cu 5s 0.067629 -0.000714 -0.001998 0.001234 0.059256 -0.000242 0Cu 6s 0.003904 0.001724 0.002774 0.000217 -0.001233 -0.002625 0Cu 1pz 0.000276 0.007549 -0.003168 -0.000094 0.000395 -0.005203 0Cu 1px -0.000960 0.001716 -0.002507 -0.000026 -0.001348 -0.001138 0Cu 1py -0.000103 0.003686 0.007569 -0.000067 -0.000211 -0.002629 0Cu 2pz -0.000694 -0.020206 0.008483 0.000257 -0.001048 0.014133 0Cu 2px 0.002416 -0.004594 0.006713 0.000070 0.003571 0.003098 0Cu 2py 0.000239 -0.009872 -0.020272 0.000178 0.000548 0.007142 0Cu 3pz -0.000388 -0.001045 0.000426 -0.000030 -0.000233 0.000765 0Cu 3px 0.001325 -0.000236 0.000308 0.000010 0.000825 0.000117 0Cu 3py 0.000297 -0.000461 -0.000961 0.000031 0.000227 0.000372 0Cu 1dz2 0.004060 0.001075 -0.000496 -0.006840 0.003619 -0.001763 0Cu 1dxz 0.005284 -0.001687 0.000578 0.001068 0.004677 0.002873 0Cu 1dyz 0.001306 -0.000058 0.000494 -0.017441 0.001187 0.000242 0Cu 1dx2y2 -0.007758 -0.000249 0.000983 -0.002441 -0.006840 0.000433 0Cu 1dxy -0.003133 -0.001007 -0.001823 -0.006925 -0.002815 0.001837 0Cu 2dz2 0.002743 0.000583 -0.000278 -0.004431 0.002225 -0.001021 0Cu 2dxz 0.003565 -0.000868 0.000301 0.000676 0.002891 0.001633 0Cu 2dyz 0.000869 0.000015 0.000184 -0.011299 0.000722 0.000140 0Cu 2dx2y2 -0.005252 -0.000126 0.000495 -0.001598 -0.004233 0.000257 0Cu 2dxy -0.002116 -0.000486 -0.000935 -0.004500 -0.001695 0.001038 0Cu 3dz2 0.003808 0.001202 -0.000532 -0.005194 0.003231 -0.001374 0Cu 3dxz 0.005019 -0.002036 0.000689 0.000863 0.004227 0.002352 0Cu 3dyz 0.001191 -0.000276 0.000847 -0.013328 0.000955 0.000165 0Cu 3dx2y2 -0.007300 -0.000341 0.001208 -0.001866 -0.006168 0.000304 0Cu 3dxy -0.002919 -0.001349 -0.002220 -0.005275 -0.002670 0.001522 0Cu 4pz 0.002868 0.016799 -0.007099 -0.000150 0.001031 -0.014523 0Cu 4px -0.009851 0.004185 -0.004713 -0.000148 -0.004745 -0.002948 0Cu 4py -0.001804 0.007752 0.016363 -0.000258 -0.001116 -0.007278 0Cu 4dz2 0.003103 0.002832 -0.001619 -0.001291 0.001489 -0.001558 0Cu 4dxz 0.004063 -0.003527 0.000157 0.000530 0.001478 0.001576 0Cu 4dyz 0.000490 0.003893 -0.000982 -0.003402 0.000724 -0.003213 0Cu 4dx2y2 -0.006038 0.000723 0.002848 -0.000991 -0.002699 -0.001336 0Cu 4dxy -0.003253 0.000522 -0.002418 -0.001322 -0.001560 -0.001079 0Cu 1f0 0.000064 0.000026 0.000325 -0.000044 0.000032 0.000002 0Cu 1f+1 -0.000049 0.000149 -0.000016 0.000054 -0.000023 -0.000056 0Cu 1f-1 -0.000004 0.000547 0.000195 -0.000072 -0.000001 -0.000325 0Cu 1f+2 -0.000069 -0.000402 0.000315 -0.000041 -0.000031 0.000216 0Cu 1f-2 -0.000030 0.000125 0.000394 0.000125 -0.000013 -0.000082 0Cu 1f+3 -0.000087 0.000132 -0.000318 -0.000012 -0.000043 -0.000079 0Cu 1f-3 -0.000058 0.000056 0.000156 -0.000079 -0.000026 -0.000014 1Cu 1s 0.002658 -0.000008 -0.000035 0.000047 -0.002471 0.000000 1Cu 2s -0.008692 0.000011 0.000094 -0.000153 0.007859 -0.000011 1Cu 3s 0.019517 -0.000092 -0.000293 0.000343 -0.018675 -0.000017 1Cu 4s 0.017772 0.000098 -0.000044 0.000318 -0.016427 0.000109 1Cu 5s -0.067602 -0.001356 -0.001676 -0.001128 0.059268 -0.000454 1Cu 6s -0.003918 0.001716 0.002778 -0.000311 -0.001206 0.002634 1Cu 1pz 0.000357 -0.007557 0.003151 -0.000054 -0.000460 -0.005204 1Cu 1px -0.000927 -0.001729 0.002506 -0.000062 0.001325 -0.001155 1Cu 1py -0.000111 -0.003685 -0.007565 0.000098 0.000208 -0.002627 1Cu 2pz -0.000911 0.020229 -0.008436 0.000150 0.001223 0.014137 1Cu 2px 0.002327 0.004629 -0.006710 0.000164 -0.003510 0.003144 1Cu 2py 0.000261 0.009870 0.020262 -0.000265 -0.000539 0.007136 1Cu 3pz -0.000398 0.001038 -0.000425 -0.000038 0.000244 0.000768 1Cu 3px 0.001319 0.000245 -0.000314 0.000019 -0.000820 0.000124 1Cu 3py 0.000297 0.000458 0.000962 0.000006 -0.000223 0.000377 1Cu 1dz2 -0.004082 0.001100 -0.000368 0.006880 0.003651 0.001941 1Cu 1dxz -0.005268 -0.001720 0.000595 -0.001025 0.004637 -0.002933 1Cu 1dyz -0.001324 0.000120 0.000805 0.017415 0.001208 0.000328 1Cu 1dx2y2 0.007763 -0.000156 0.000994 0.002429 -0.006841 -0.000287 1Cu 1dxy 0.003124 -0.000874 -0.001734 0.006960 -0.002805 -0.001555 1Cu 2dz2 -0.002756 0.000598 -0.000194 0.004456 0.002241 0.001125 1Cu 2dxz -0.003557 -0.000891 0.000314 -0.000649 0.002870 -0.001668 1Cu 2dyz -0.000883 0.000131 0.000387 0.011283 0.000733 0.000204 1Cu 2dx2y2 0.005254 -0.000063 0.000501 0.001591 -0.004232 -0.000169 1Cu 2dxy 0.002109 -0.000401 -0.000876 0.004516 -0.001688 -0.000867 1Cu 3dz2 -0.003829 0.001216 -0.000437 0.005229 0.003268 0.001466 1Cu 3dxz -0.005001 -0.002066 0.000703 -0.000827 0.004193 -0.002411 1Cu 3dyz -0.001200 -0.000149 0.001079 0.013308 0.000987 0.000152 1Cu 3dx2y2 0.007306 -0.000260 0.001209 0.001853 -0.006176 -0.000191 1Cu 3dxy 0.002915 -0.001239 -0.002158 0.005326 -0.002665 -0.001350 1Cu 4pz 0.003019 -0.016748 0.007083 -0.000037 -0.001199 -0.014642 1Cu 4px -0.009769 -0.004269 0.004761 -0.000231 0.004674 -0.003015 1Cu 4py -0.001826 -0.007732 -0.016359 0.000123 0.001101 -0.007333 1Cu 4dz2 -0.003144 0.002871 -0.001545 0.001281 0.001537 0.001670 1Cu 4dxz -0.004039 -0.003551 0.000099 -0.000487 0.001485 -0.001671 1Cu 4dyz -0.000494 0.003977 -0.000829 0.003304 0.000758 0.003606 1Cu 4dx2y2 0.006058 0.000700 0.002893 0.000949 -0.002751 0.001427 1Cu 4dxy 0.003241 0.000534 -0.002337 0.001333 -0.001559 0.001254 1Cu 1f0 0.000062 -0.000027 -0.000326 -0.000038 -0.000030 0.000000 1Cu 1f+1 -0.000047 -0.000150 0.000016 0.000055 0.000021 -0.000055 1Cu 1f-1 -0.000002 -0.000549 -0.000195 -0.000063 -0.000001 -0.000327 1Cu 1f+2 -0.000074 0.000400 -0.000315 -0.000041 0.000035 0.000215 1Cu 1f-2 -0.000030 -0.000125 -0.000391 0.000132 0.000012 -0.000080 1Cu 1f+3 -0.000084 -0.000133 0.000318 -0.000016 0.000041 -0.000080 1Cu 1f-3 -0.000059 -0.000058 -0.000157 -0.000076 0.000026 -0.000015 2C 1s 0.000018 -0.000032 -0.000001 -0.000025 0.043897 0.061439 2C 2s 0.000037 -0.000070 -0.000002 -0.000053 0.094048 0.131656 2C 3s -0.000119 0.000179 0.000009 0.000143 -0.143854 -0.201227 2C 4s 0.000462 -0.000476 -0.000038 -0.000408 -0.163508 -0.231720 2C 5s 0.002081 -0.003770 0.000017 -0.000032 -0.029126 -0.044379 2C 1pz -0.001555 0.002206 0.000360 0.001566 -0.013405 -0.017222 2C 1px 0.004725 -0.006689 -0.001146 -0.004743 -0.002022 -0.002547 2C 1py 0.000915 -0.001297 -0.000218 -0.000915 -0.010476 -0.013639 2C 2pz -0.001017 0.001557 0.000514 0.000995 -0.009762 -0.012820 2C 2px 0.004306 -0.005605 -0.001275 -0.003886 -0.001576 -0.001701 2C 2py 0.001097 -0.001259 -0.000351 -0.000949 -0.008110 -0.011463 2C 3pz 0.000004 -0.000667 -0.000852 0.000265 -0.002992 -0.005365 2C 3px 0.001425 -0.001258 0.001214 -0.000971 -0.000168 -0.001560 2C 3py 0.000536 -0.001111 0.000381 -0.000196 -0.001268 -0.000918 2C 1dz2 -0.000473 0.000637 0.000122 0.000457 -0.000813 -0.001087 2C 1dxz 0.000788 -0.001048 -0.000193 -0.000759 -0.000329 -0.000426 2C 1dyz 0.000022 -0.000015 -0.000008 -0.000018 -0.001281 -0.001724 2C 1dx2y2 0.000091 -0.000118 -0.000035 -0.000088 0.000359 0.000460 2C 1dxy 0.000518 -0.000698 -0.000105 -0.000498 -0.000221 -0.000305 2C 2dz2 -0.000873 0.001207 0.000143 0.000816 -0.001309 -0.001900 2C 2dxz 0.001669 -0.002123 -0.000286 -0.001506 -0.000439 -0.000899 2C 2dyz 0.000051 -0.000083 0.000015 -0.000037 -0.002027 -0.002415 2C 2dx2y2 -0.000000 -0.000106 0.000025 0.000009 0.000702 0.001239 2C 2dxy 0.001297 -0.001506 -0.000225 -0.001206 -0.000291 -0.000230 2C 1f0 -0.000465 0.000588 0.000089 0.000451 -0.000778 -0.001112 2C 1f+1 0.000487 -0.000619 -0.000089 -0.000468 -0.000260 -0.000395 2C 1f-1 -0.000196 0.000278 0.000057 0.000195 -0.002387 -0.003382 2C 1f+2 0.000145 -0.000164 -0.000018 -0.000133 0.000979 0.001374 2C 1f-2 0.000649 -0.000835 -0.000160 -0.000626 -0.002018 -0.002846 2C 1f+3 0.000276 -0.000341 -0.000076 -0.000261 0.001115 0.001561 2C 1f-3 -0.000087 0.000124 0.000017 0.000092 -0.001282 -0.001798 3C 1s -0.000050 0.000016 -0.000078 -0.000060 0.042611 0.008707 3C 2s -0.000099 0.000036 -0.000161 -0.000123 0.091305 0.018667 3C 3s 0.000092 -0.000087 0.000135 0.000161 -0.140110 -0.028734 3C 4s 0.000371 0.000128 0.000678 0.000148 -0.156770 -0.031913 3C 5s -0.002664 0.003424 -0.002150 -0.001282 -0.024338 -0.006717 3C 1pz -0.001410 0.000306 -0.002087 -0.001512 -0.009152 -0.001846 3C 1px 0.004599 -0.001051 0.006777 0.004947 -0.005824 -0.001127 3C 1py 0.000833 -0.000175 0.001231 0.000890 0.012674 0.002313 3C 2pz -0.001327 0.000550 -0.001614 -0.001337 -0.006641 -0.001669 3C 2px 0.004007 -0.001223 0.005581 0.003905 -0.003800 -0.000781 3C 2py 0.000698 -0.000286 0.000759 0.000752 0.008676 0.001303 3C 3pz -0.000657 -0.000225 -0.000893 -0.000494 -0.000570 0.001333 3C 3px 0.001166 0.001605 0.000706 0.000951 -0.001053 0.000416 3C 3py 0.000609 -0.000528 0.000673 0.000392 0.000916 0.001271 3C 1dz2 -0.000214 0.000038 -0.000304 -0.000219 0.000227 -0.000002 3C 1dxz 0.000321 -0.000054 0.000459 0.000332 -0.000461 -0.000122 3C 1dyz 0.000342 -0.000079 0.000466 0.000353 0.001151 0.000240 3C 1dx2y2 0.000434 -0.000098 0.000599 0.000448 0.000789 0.000132 3C 1dxy -0.000772 0.000184 -0.001077 -0.000796 0.000699 0.000136 3C 2dz2 -0.000644 0.000096 -0.000744 -0.000644 0.000458 0.000111 3C 2dxz 0.000839 -0.000155 0.000984 0.000829 -0.000594 -0.000078 3C 2dyz 0.000637 -0.000092 0.000829 0.000658 0.001147 0.000110 3C 2dx2y2 0.000989 -0.000196 0.001224 0.001028 0.000723 0.000214 3C 2dxy -0.001440 0.000238 -0.001984 -0.001400 0.001081 0.000151 3C 1f0 -0.000038 0.000024 -0.000048 -0.000030 0.000858 0.000177 3C 1f+1 -0.000070 0.000001 -0.000101 -0.000074 -0.001489 -0.000312 3C 1f-1 0.000279 -0.000069 0.000381 0.000291 -0.000586 -0.000093 3C 1f+2 0.000468 -0.000103 0.000602 0.000480 0.002418 0.000501 3C 1f-2 -0.000386 0.000100 -0.000537 -0.000404 0.000851 0.000178 3C 1f+3 0.000439 -0.000070 0.000565 0.000450 -0.001706 -0.000341 3C 1f-3 0.000541 -0.000114 0.000723 0.000566 0.000050 -0.000002 4C 1s -0.000016 -0.000006 0.000020 -0.000016 0.017220 0.021803 4C 2s -0.000038 -0.000012 0.000040 -0.000028 0.037165 0.047046 4C 3s 0.000002 0.000471 0.000009 0.000022 -0.060367 -0.076327 4C 4s 0.000472 -0.002867 -0.000398 0.000192 -0.067133 -0.085410 4C 5s -0.000781 -0.003717 0.000975 0.000144 -0.006947 -0.007790 4C 1pz -0.026926 0.037734 0.006611 0.026553 0.057903 0.081861 4C 1px 0.084226 -0.117978 -0.020690 -0.083031 0.011197 0.015783 4C 1py 0.016847 -0.023569 -0.004155 -0.016590 0.037234 0.052696 4C 2pz -0.009714 0.012499 0.002097 0.008540 0.038593 0.053049 4C 2px 0.032075 -0.042102 -0.007075 -0.027687 0.007886 0.011921 4C 2py 0.006639 -0.008920 -0.001407 -0.005636 0.025006 0.034934 4C 3pz 0.003987 -0.005165 0.000306 -0.001439 -0.002639 -0.011792 4C 3px -0.008462 -0.000126 -0.000524 0.004456 -0.000687 -0.000076 4C 3py -0.000994 -0.003005 -0.000166 0.000899 -0.001983 -0.007640 4C 1dz2 -0.003782 0.005331 0.000922 0.003664 -0.001785 -0.002678 4C 1dxz 0.006420 -0.009034 -0.001565 -0.006234 -0.000972 -0.001620 4C 1dyz -0.000103 0.000173 0.000040 0.000109 -0.002165 -0.003019 4C 1dx2y2 0.000343 -0.000493 -0.000083 -0.000327 0.000978 0.001795 4C 1dxy 0.004901 -0.006891 -0.001218 -0.004746 -0.000262 -0.000159 4C 2dz2 -0.002300 0.001752 0.000479 0.001035 -0.003198 -0.004982 4C 2dxz 0.003343 -0.002140 -0.000651 -0.001300 -0.001484 -0.002329 4C 2dyz -0.000350 0.000158 -0.000304 0.000247 -0.003856 -0.005374 4C 2dx2y2 0.000424 -0.000576 -0.000439 -0.000236 0.001967 0.003391 4C 2dxy 0.002808 -0.002388 0.000283 -0.001154 -0.000250 0.000121 4C 1f0 0.000201 -0.000100 0.000053 -0.000229 0.000288 0.000229 4C 1f+1 -0.000040 -0.000026 -0.000074 0.000080 0.000360 0.000166 4C 1f-1 -0.000459 0.000584 0.000056 0.000374 0.001222 0.001510 4C 1f+2 -0.000855 0.000885 0.000112 0.000761 -0.000624 -0.000566 4C 1f-2 0.000536 -0.000767 -0.000080 -0.000383 0.000435 0.000572 4C 1f+3 -0.000811 0.000821 0.000226 0.000748 0.000120 0.000181 4C 1f-3 -0.000997 0.001183 0.000232 0.000859 0.000074 -0.000193 5C 1s -0.000013 0.000026 -0.000038 -0.000041 0.016753 0.003080 5C 2s -0.000021 0.000052 -0.000078 -0.000081 0.036153 0.006643 5C 3s 0.000160 -0.000179 0.000676 0.000316 -0.058358 -0.010641 5C 4s -0.000699 0.000662 -0.003094 -0.001044 -0.067222 -0.012891 5C 5s 0.000998 0.002667 -0.001401 0.000416 -0.008365 -0.001005 5C 1pz -0.026073 0.006053 -0.037989 -0.027537 0.032044 0.005681 5C 1px 0.081227 -0.018884 0.118391 0.085798 0.021242 0.004254 5C 1py 0.016281 -0.003762 0.023705 0.017165 -0.055660 -0.012142 5C 2pz -0.009803 0.002358 -0.013652 -0.009324 0.021981 0.003708 5C 2px 0.030062 -0.006974 0.041117 0.028335 0.013813 0.002421 5C 2py 0.006261 -0.001571 0.008905 0.006147 -0.038194 -0.008338 5C 3pz 0.002364 0.002545 -0.000694 0.001491 0.000207 -0.003014 5C 3px -0.009358 0.000911 -0.001492 -0.005397 0.000228 -0.002124 5C 3py -0.001123 -0.003763 0.001698 -0.000565 -0.000343 -0.001475 5C 1dz2 -0.002183 0.000529 -0.003203 -0.002281 0.000325 0.000038 5C 1dxz 0.003173 -0.000752 0.004651 0.003292 -0.000901 -0.000228 5C 1dyz 0.002888 -0.000667 0.004223 0.003009 0.001793 0.000341 5C 1dx2y2 0.003876 -0.000915 0.005654 0.004033 0.001821 0.000433 5C 1dxy -0.006005 0.001398 -0.008811 -0.006251 0.001386 0.000308 5C 2dz2 -0.001056 -0.000275 -0.000594 -0.000373 0.000608 -0.000552 5C 2dxz 0.001673 0.000239 0.001427 0.000859 -0.001968 -0.000791 5C 2dyz 0.001508 -0.000341 0.001309 0.000653 0.003181 0.000996 5C 2dx2y2 0.001756 -0.000145 0.001093 0.000629 0.003287 0.000377 5C 2dxy -0.003144 0.001033 -0.002113 -0.001488 0.002906 0.000629 5C 1f0 0.000731 -0.000228 0.000842 0.000709 -0.000723 -0.000151 5C 1f+1 -0.000708 0.000208 -0.000808 -0.000666 0.000071 -0.000008 5C 1f-1 0.000268 -0.000021 0.000383 0.000210 -0.000040 0.000076 5C 1f+2 -0.000333 0.000081 -0.000267 -0.000377 -0.000804 -0.000198 5C 1f-2 -0.001010 0.000178 -0.001315 -0.000909 -0.000705 -0.000067 5C 1f+3 -0.000571 0.000011 -0.000531 -0.000596 0.000759 0.000114 5C 1f-3 -0.000043 -0.000032 0.000051 -0.000117 -0.000377 -0.000031 6C 1s 0.000037 0.000025 -0.000060 0.000055 0.016620 -0.003685 6C 2s 0.000073 0.000051 -0.000125 0.000111 0.035867 -0.007950 6C 3s -0.000257 -0.000183 0.000753 -0.000376 -0.057913 0.012747 6C 4s 0.000710 0.000694 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0.000158 0.000494 -0.000127 31O 1f-2 0.000844 0.000221 -0.001273 0.000935 -0.000115 0.000021 31O 1f+3 -0.000586 -0.000162 0.000913 -0.000638 0.000302 -0.000067 31O 1f-3 0.000410 0.000109 -0.000593 0.000442 0.000285 -0.000076 32O 1s -0.004690 -0.000685 -0.000761 0.000019 0.000555 -0.000102 32O 2s -0.011154 -0.001630 -0.001808 0.000046 0.001366 -0.000247 32O 3s 0.016508 0.002433 0.002622 -0.000085 -0.002528 0.000382 32O 4s 0.021420 0.002957 0.003584 0.000020 -0.001053 0.000414 32O 5s 0.008177 0.001783 0.001773 -0.000421 -0.005343 0.001003 32O 1pz 0.001070 -0.000460 0.000426 0.000168 -0.000681 -0.001196 32O 1px -0.002930 -0.000568 -0.000244 0.000057 0.002239 -0.000547 32O 1py 0.002945 0.000193 -0.000005 -0.000002 -0.000477 -0.000305 32O 2pz 0.001258 -0.000525 0.000370 0.000141 -0.000881 -0.001130 32O 2px -0.003421 -0.000453 -0.000049 0.000028 0.002684 -0.000447 32O 2py 0.002631 0.000149 0.000005 0.000018 -0.000428 -0.000259 32O 3pz 0.000120 0.001296 -0.000192 -0.000232 0.000092 0.001473 32O 3px 0.000451 -0.000078 -0.001316 -0.000092 -0.000723 -0.000252 32O 3py 0.000958 0.000190 0.000296 -0.000116 -0.001094 0.000428 32O 1dz2 0.000100 0.000019 0.000013 0.000005 -0.000004 -0.000001 32O 1dxz 0.000052 0.000000 0.000007 0.000003 0.000006 -0.000007 32O 1dyz 0.000047 -0.000027 0.000033 0.000023 -0.000005 -0.000044 32O 1dx2y2 0.000040 0.000003 0.000016 0.000003 -0.000020 0.000009 32O 1dxy -0.000143 -0.000042 -0.000031 0.000012 0.000033 -0.000028 32O 2dz2 0.000483 0.000124 0.000071 0.000017 -0.000237 0.000080 32O 2dxz 0.000445 -0.000048 0.000124 -0.000012 -0.000248 -0.000001 32O 2dyz 0.000198 0.000136 -0.000014 0.000024 -0.000109 0.000073 32O 2dx2y2 -0.000292 -0.000027 0.000022 0.000001 0.000197 -0.000016 32O 2dxy -0.000538 -0.000056 -0.000180 0.000003 0.000292 -0.000042 32O 1f0 0.000112 0.000024 0.000014 -0.000005 -0.000024 0.000009 32O 1f+1 -0.000066 0.000010 -0.000022 -0.000003 0.000015 0.000006 32O 1f-1 0.000182 0.000025 0.000032 -0.000005 -0.000050 0.000009 32O 1f+2 -0.000078 -0.000026 -0.000016 0.000005 0.000007 -0.000015 32O 1f-2 0.000096 0.000009 0.000021 0.000008 -0.000029 0.000006 32O 1f+3 -0.000021 -0.000005 -0.000021 -0.000004 -0.000011 -0.000002 32O 1f-3 -0.000055 -0.000004 -0.000008 -0.000006 0.000012 -0.000001 33O 1s -0.035352 -0.049046 -0.007837 0.035016 -0.008940 0.012755 33O 2s -0.083802 -0.116282 -0.018581 0.083062 -0.021326 0.030475 33O 3s 0.121358 0.168592 0.026942 -0.120877 0.031640 -0.046134 33O 4s 0.165985 0.229298 0.036590 -0.163137 0.046453 -0.060772 33O 5s 0.054171 0.088469 0.014764 -0.065126 0.018895 -0.042326 33O 1pz 0.018838 0.028508 0.003903 -0.020681 -0.021742 0.024721 33O 1px -0.024269 -0.033980 -0.005831 0.024428 -0.001682 0.004552 33O 1py 0.001539 0.003222 0.001548 -0.002645 -0.013479 0.016493 33O 2pz 0.014396 0.023314 0.003206 -0.017518 -0.018417 0.020956 33O 2px -0.020656 -0.030489 -0.005280 0.022055 -0.002479 0.005221 33O 2py 0.000165 0.001363 0.001058 -0.001557 -0.011881 0.014641 33O 3pz 0.010761 0.005277 0.001075 -0.006148 -0.001239 0.006632 33O 3px -0.003350 -0.005827 -0.000337 0.004919 -0.001935 0.005081 33O 3py 0.005461 0.001165 -0.000855 -0.001819 -0.001348 0.005658 33O 1dz2 0.000559 0.000623 0.000171 -0.000558 -0.000480 0.000756 33O 1dxz -0.001580 -0.002305 -0.000310 0.001650 0.000382 -0.000352 33O 1dyz 0.000455 0.000418 0.000038 -0.000436 -0.000249 0.000504 33O 1dx2y2 0.000750 0.001140 0.000264 -0.000793 0.000164 -0.000345 33O 1dxy -0.000244 -0.000372 -0.000083 0.000268 0.000375 -0.000464 33O 2dz2 0.001827 0.003220 0.000524 -0.001727 -0.001689 0.002030 33O 2dxz -0.004397 -0.006357 -0.001134 0.004701 0.000737 -0.000723 33O 2dyz 0.001526 0.003147 0.000473 -0.001566 -0.000712 0.000454 33O 2dx2y2 0.001623 0.002239 0.000227 -0.001960 0.001044 -0.001568 33O 2dxy -0.001246 -0.001657 -0.000128 0.001099 0.001185 -0.001702 33O 1f0 -0.000271 -0.000381 -0.000053 0.000271 -0.000315 0.000451 33O 1f+1 -0.000821 -0.001188 -0.000202 0.000830 0.000367 -0.000483 33O 1f-1 -0.000120 -0.000247 -0.000040 0.000144 -0.000307 0.000453 33O 1f+2 0.000769 0.001124 0.000189 -0.000796 0.000201 -0.000336 33O 1f-2 -0.000343 -0.000523 -0.000065 0.000362 0.000275 -0.000361 33O 1f+3 0.000189 0.000245 0.000028 -0.000190 0.000232 -0.000336 33O 1f-3 -0.000302 -0.000441 -0.000057 0.000293 0.000130 -0.000173 34O 1s 0.034172 0.008589 -0.048862 0.036226 -0.008730 0.002212 34O 2s 0.080996 0.020359 -0.115843 0.085928 -0.020819 0.005282 34O 3s -0.117147 -0.029449 0.167855 -0.124960 0.030796 -0.007941 34O 4s -0.161065 -0.040457 0.228875 -0.169088 0.045763 -0.010815 34O 5s -0.051773 -0.014334 0.088205 -0.067447 0.017668 -0.006164 34O 1pz 0.002252 -0.000615 -0.002321 0.001475 -0.011439 0.000840 34O 1px -0.029227 -0.007826 0.043372 -0.032459 -0.010213 0.001322 34O 1py 0.004817 0.000825 -0.008934 0.006802 0.019898 -0.005346 34O 2pz 0.002811 -0.000320 -0.003364 0.002057 -0.010277 0.000873 34O 2px -0.024181 -0.006659 0.037978 -0.028756 -0.007745 0.000979 34O 2py 0.002537 0.000355 -0.005824 0.004975 0.017408 -0.004641 34O 3pz -0.003990 0.001091 0.000069 -0.001014 -0.000821 0.001201 34O 3px -0.008864 -0.001948 0.007044 -0.008149 0.001268 -0.000932 34O 3py 0.008336 0.001470 -0.001910 0.003406 0.001368 -0.000597 34O 1dz2 0.000901 0.000336 -0.001277 0.000999 0.000222 0.000033 34O 1dxz -0.000113 -0.000004 0.000062 -0.000112 -0.000351 0.000089 34O 1dyz 0.000171 -0.000032 -0.000056 0.000151 -0.000054 -0.000043 34O 1dx2y2 -0.001244 -0.000287 0.001977 -0.001411 -0.000097 0.000024 34O 1dxy 0.000933 0.000199 -0.001219 0.001016 0.000644 -0.000179 34O 2dz2 0.002643 0.000555 -0.004218 0.003052 0.000141 0.000047 34O 2dxz -0.000644 -0.000102 0.001286 -0.000500 -0.001334 0.000297 34O 2dyz 0.000294 0.000247 -0.001272 0.000441 -0.000169 0.000124 34O 2dx2y2 -0.003341 -0.000841 0.004652 -0.003925 0.000336 -0.000127 34O 2dxy 0.003077 0.000993 -0.005150 0.003243 0.001993 -0.000451 34O 1f0 -0.000011 -0.000020 0.000054 -0.000037 0.000269 -0.000070 34O 1f+1 0.000657 0.000158 -0.000955 0.000710 -0.000004 0.000004 34O 1f-1 -0.000171 -0.000060 0.000266 -0.000193 -0.000134 0.000043 34O 1f+2 -0.000240 -0.000054 0.000417 -0.000278 -0.000174 0.000036 34O 1f-2 -0.000217 -0.000071 0.000361 -0.000235 0.000203 -0.000045 34O 1f+3 0.000610 0.000153 -0.000922 0.000676 -0.000351 0.000099 34O 1f-3 -0.000748 -0.000207 0.001119 -0.000808 -0.000419 0.000094 35O 1s 0.035297 0.048950 0.007844 -0.034934 -0.008861 0.012640 35O 2s 0.083681 0.116080 0.018595 -0.082883 -0.021143 0.030217 35O 3s -0.121274 -0.168593 -0.026926 0.120755 0.031449 -0.046003 35O 4s -0.165434 -0.227865 -0.036881 0.162233 0.045680 -0.059050 35O 5s -0.052571 -0.084722 -0.012706 0.064881 0.017756 -0.040064 35O 1pz -0.002144 -0.004864 -0.000155 0.003670 -0.020134 0.024458 35O 1px -0.028124 -0.040132 -0.006050 0.028817 -0.006185 0.004632 35O 1py -0.012152 -0.018238 -0.003957 0.013417 -0.014316 0.016378 35O 2pz -0.000120 -0.001945 0.000262 0.002100 -0.017711 0.021644 35O 2px -0.023218 -0.034911 -0.005235 0.025538 -0.004615 0.003274 35O 2py -0.008920 -0.014357 -0.003235 0.011117 -0.012391 0.014336 35O 3pz -0.007700 -0.001466 -0.001134 0.002297 -0.001738 0.008968 35O 3px -0.006012 -0.002780 -0.001544 0.006240 0.001099 0.001069 35O 3py -0.007225 -0.002328 0.000605 0.003907 -0.000474 0.005675 35O 1dz2 0.000734 0.001200 0.000090 -0.000784 0.000107 0.000052 35O 1dxz -0.000616 -0.000783 -0.000146 0.000629 -0.000611 0.000860 35O 1dyz -0.000447 -0.000410 -0.000001 0.000422 -0.000244 0.000503 35O 1dx2y2 -0.000876 -0.001329 -0.000251 0.000914 0.000119 -0.000302 35O 1dxy -0.001347 -0.001860 -0.000335 0.001389 -0.000369 0.000441 35O 2dz2 0.002043 0.002446 0.000536 -0.002231 0.000024 -0.000192 35O 2dxz -0.002068 -0.003254 -0.000585 0.001913 -0.002085 0.002745 35O 2dyz -0.001334 -0.002845 -0.000588 0.001396 -0.000744 0.000481 35O 2dx2y2 -0.001928 -0.002556 -0.000482 0.002321 0.000768 -0.001099 35O 2dxy -0.003668 -0.005603 -0.000785 0.003927 -0.000916 0.000962 35O 1f0 0.000359 0.000532 0.000086 -0.000365 0.000329 -0.000451 35O 1f+1 0.000576 0.000809 0.000134 -0.000580 -0.000241 0.000355 35O 1f-1 0.000439 0.000698 0.000108 -0.000478 -0.000117 0.000208 35O 1f+2 -0.000444 -0.000684 -0.000124 0.000455 -0.000163 0.000206 35O 1f-2 -0.000234 -0.000317 -0.000063 0.000235 -0.000456 0.000634 35O 1f+3 0.000006 -0.000003 0.000023 -0.000018 -0.000303 0.000436 35O 1f-3 0.000788 0.001108 0.000168 -0.000802 0.000053 -0.000040 48 49 50 51 52 53 -0.71973 -0.71905 -0.55512 -0.53916 -0.53884 -0.53484 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000020 -0.000034 0.006811 -0.000092 0.000121 -0.000038 0Cu 2s 0.000053 0.000111 -0.021440 0.000304 -0.000376 0.000090 0Cu 3s -0.000164 -0.000255 0.052134 -0.000674 0.000938 -0.000349 0Cu 4s -0.000039 -0.000251 0.047290 -0.000793 0.000778 -0.000008 0Cu 5s 0.000641 0.001187 -0.188723 0.003124 -0.002831 0.001543 0Cu 6s 0.003271 -0.000347 -0.013540 -0.001708 -0.001114 0.014295 0Cu 1pz -0.002267 -0.000095 0.000386 -0.013707 -0.000196 0.000700 0Cu 1px -0.001770 -0.000030 -0.000891 -0.004292 -0.000058 -0.002845 0Cu 1py 0.005195 -0.000100 -0.000194 -0.000213 -0.000056 0.015883 0Cu 2pz 0.006159 0.000257 -0.001065 0.037722 0.000511 -0.001938 0Cu 2px 0.004807 0.000080 0.002487 0.011819 0.000150 0.007825 0Cu 2py -0.014117 0.000271 0.000578 0.000584 0.000158 -0.043821 0Cu 3pz 0.000327 0.000025 -0.000050 0.001473 0.000283 0.000044 0Cu 3px 0.000271 0.000016 -0.000125 0.000392 0.000088 0.000324 0Cu 3py -0.000712 0.000025 -0.000340 0.000035 -0.000017 -0.000794 0Cu 1dz2 -0.000897 -0.008023 -0.016817 0.010680 0.044889 0.000043 0Cu 1dxz 0.001112 0.001303 -0.021263 -0.013462 -0.008718 0.000361 0Cu 1dyz 0.000786 -0.020744 -0.005266 0.003050 0.112189 -0.002965 0Cu 1dx2y2 0.001616 -0.002736 0.031608 -0.004561 0.014352 -0.002892 0Cu 1dxy -0.003183 -0.008108 0.012867 0.001499 0.044505 0.007944 0Cu 2dz2 -0.000519 -0.004800 -0.010063 0.006253 0.025860 -0.000014 0Cu 2dxz 0.000648 0.000776 -0.012832 -0.007914 -0.004950 0.000228 0Cu 2dyz 0.000418 -0.012411 -0.003101 0.001602 0.064683 -0.001854 0Cu 2dx2y2 0.000902 -0.001633 0.019082 -0.002728 0.008324 -0.001792 0Cu 2dxy -0.001804 -0.004863 0.007625 0.000794 0.025678 0.004915 0Cu 3dz2 -0.000696 -0.004817 -0.010854 0.005480 0.021072 0.000039 0Cu 3dxz 0.000816 0.000802 -0.013681 -0.007210 -0.004468 0.000100 0Cu 3dyz 0.000801 -0.012526 -0.003311 0.001292 0.052505 -0.001245 0Cu 3dx2y2 0.001399 -0.001720 0.020213 -0.002442 0.006638 -0.001263 0Cu 3dxy -0.002600 -0.004866 0.008593 0.000685 0.020856 0.003554 0Cu 4pz -0.006398 -0.000366 0.002955 -0.051129 -0.002083 0.001345 0Cu 4px -0.005124 -0.000173 -0.005815 -0.015791 -0.000683 -0.010035 0Cu 4py 0.014370 -0.000244 0.000018 -0.000605 -0.000244 0.052195 0Cu 4dz2 -0.001448 -0.003402 -0.004699 -0.000497 0.001965 0.001000 0Cu 4dxz -0.000459 0.000619 -0.004620 -0.003698 -0.001201 -0.001238 0Cu 4dyz -0.001945 -0.009098 -0.001503 -0.011438 0.004390 -0.001082 0Cu 4dx2y2 0.002297 -0.001506 0.008381 -0.003679 -0.000236 0.003474 0Cu 4dxy -0.000430 -0.003460 0.009117 -0.004554 0.001721 0.005962 0Cu 1f0 0.000204 -0.000033 0.000043 0.000172 -0.000036 0.000481 0Cu 1f+1 0.000005 0.000040 -0.000048 -0.000125 0.000100 0.000085 0Cu 1f-1 0.000115 -0.000057 -0.000012 -0.000543 -0.000066 0.000670 0Cu 1f+2 0.000193 -0.000030 -0.000066 0.000611 -0.000081 0.000153 0Cu 1f-2 0.000217 0.000094 -0.000030 0.000072 0.000131 0.000669 0Cu 1f+3 -0.000164 -0.000007 -0.000072 -0.000314 0.000004 -0.000387 0Cu 1f-3 0.000060 -0.000059 -0.000050 0.000009 -0.000084 0.000305 1Cu 1s 0.000029 -0.000033 0.006813 0.000100 0.000088 0.000037 1Cu 2s -0.000083 0.000105 -0.021444 -0.000330 -0.000272 -0.000085 1Cu 3s 0.000235 -0.000246 0.052149 0.000736 0.000689 0.000335 1Cu 4s 0.000101 -0.000228 0.047283 0.000852 0.000551 -0.000005 1Cu 5s -0.000839 0.001067 -0.188609 -0.003296 -0.001937 -0.001372 1Cu 6s -0.003265 -0.000173 -0.013517 0.001713 -0.001206 -0.014351 1Cu 1pz -0.002252 0.000017 -0.000370 -0.013702 0.000963 0.000837 1Cu 1px -0.001770 0.000060 0.000905 -0.004274 0.000267 -0.002800 1Cu 1py 0.005188 -0.000137 0.000198 -0.000232 0.000001 0.015872 1Cu 2pz 0.006118 -0.000043 0.001019 0.037709 -0.002621 -0.002314 1Cu 2px 0.004805 -0.000161 -0.002527 0.011771 -0.000730 0.007701 1Cu 2py -0.014100 0.000375 -0.000589 0.000638 -0.000005 -0.043791 1Cu 3pz 0.000324 -0.000014 0.000060 0.001463 -0.000374 0.000011 1Cu 3px 0.000273 -0.000026 0.000125 0.000378 -0.000094 0.000308 1Cu 3py -0.000712 0.000007 0.000334 0.000035 0.000010 -0.000794 1Cu 1dz2 0.000633 -0.008039 -0.016926 -0.008246 0.045787 0.000288 1Cu 1dxz -0.001098 0.001221 -0.021230 0.013162 -0.009186 -0.000857 1Cu 1dyz -0.001466 -0.020674 -0.005468 0.003081 0.112031 0.002832 1Cu 1dx2y2 -0.001680 -0.002705 0.031582 0.005248 0.014124 0.002691 1Cu 1dxy 0.002941 -0.008246 0.012775 0.001194 0.044462 -0.007959 1Cu 2dz2 0.000361 -0.004808 -0.010125 -0.004853 0.026385 0.000204 1Cu 2dxz -0.000641 0.000728 -0.012815 0.007746 -0.005228 -0.000517 1Cu 2dyz -0.000826 -0.012367 -0.003217 0.001934 0.064583 0.001767 1Cu 2dx2y2 -0.000941 -0.001617 0.019067 0.003127 0.008186 0.001673 1Cu 2dxy 0.001659 -0.004942 0.007573 0.000760 0.025653 -0.004928 1Cu 3dz2 0.000537 -0.004837 -0.010897 -0.004323 0.021514 0.000141 1Cu 3dxz -0.000810 0.000742 -0.013658 0.007065 -0.004734 -0.000362 1Cu 3dyz -0.001202 -0.012499 -0.003387 0.001569 0.052410 0.001212 1Cu 3dx2y2 -0.001431 -0.001683 0.020192 0.002747 0.006518 0.001166 1Cu 3dxy 0.002464 -0.004985 0.008550 0.000597 0.020815 -0.003546 1Cu 4pz -0.006338 0.000136 -0.002989 -0.050999 0.005000 0.001960 1Cu 4px -0.005114 0.000269 0.005845 -0.015646 0.001423 -0.009772 1Cu 4py 0.014372 -0.000426 0.000024 -0.000600 0.000105 0.052118 1Cu 4dz2 0.001297 -0.003443 -0.004738 0.000587 0.001918 -0.001053 1Cu 4dxz 0.000521 0.000546 -0.004512 0.003673 -0.001432 0.001281 1Cu 4dyz 0.001560 -0.009078 -0.001605 0.011699 0.003652 0.000678 1Cu 4dx2y2 -0.002345 -0.001401 0.008262 0.003564 -0.000374 -0.003616 1Cu 4dxy 0.000271 -0.003444 0.008958 0.004538 0.001489 -0.006100 1Cu 1f0 0.000205 0.000026 -0.000045 0.000171 0.000027 0.000481 1Cu 1f+1 0.000005 -0.000041 0.000051 -0.000131 -0.000095 0.000083 1Cu 1f-1 0.000115 0.000044 0.000011 -0.000542 0.000093 0.000669 1Cu 1f+2 0.000194 0.000030 0.000063 0.000613 0.000045 0.000154 1Cu 1f-2 0.000213 -0.000102 0.000034 0.000063 -0.000139 0.000669 1Cu 1f+3 -0.000164 0.000011 0.000073 -0.000315 0.000014 -0.000388 1Cu 1f-3 0.000062 0.000056 0.000048 0.000016 0.000081 0.000305 2C 1s -0.010333 -0.042143 0.016905 -0.014714 -0.013791 0.011993 2C 2s -0.022150 -0.090306 0.036485 -0.031770 -0.029769 0.025875 2C 3s 0.033954 0.137584 -0.053830 0.046607 0.043889 -0.037586 2C 4s 0.038563 0.161785 -0.093430 0.082820 0.076610 -0.069577 2C 5s 0.009072 0.025904 0.013662 -0.012635 0.015293 0.022919 2C 1pz 0.002833 0.011454 0.048035 -0.053041 -0.048887 0.043999 2C 1px 0.000385 0.001658 0.009710 -0.011704 -0.010326 0.008147 2C 1py 0.002393 0.009193 0.029682 -0.031815 -0.030908 0.030477 2C 2pz 0.001916 0.010013 0.026808 -0.030539 -0.028003 0.024293 2C 2px 0.000122 0.001590 0.005772 -0.006603 -0.006062 0.003755 2C 2py 0.002260 0.008310 0.014928 -0.017600 -0.016746 0.018358 2C 3pz 0.001770 0.002583 0.015136 -0.014548 -0.008602 0.017219 2C 3px 0.000562 0.000298 0.002433 -0.004973 -0.002434 0.005817 2C 3py -0.001283 0.000625 0.011731 -0.009641 -0.004973 0.005019 2C 1dz2 0.000140 0.000728 0.002052 -0.002355 -0.002107 0.001829 2C 1dxz 0.000065 0.000295 0.000952 -0.001102 -0.001005 0.000882 2C 1dyz 0.000309 0.001170 0.002791 -0.003111 -0.002912 0.002747 2C 1dx2y2 -0.000121 -0.000332 -0.000924 0.000915 0.000948 -0.001051 2C 1dxy 0.000038 0.000199 0.000512 -0.000626 -0.000535 0.000423 2C 2dz2 0.000375 0.001596 -0.000110 -0.000097 -0.000067 0.000115 2C 2dxz 0.000141 0.000625 -0.000285 -0.000461 -0.000050 0.000400 2C 2dyz 0.000349 0.002275 0.000568 0.000040 -0.000440 -0.000412 2C 2dx2y2 -0.000169 -0.000842 0.000144 0.000532 0.000142 -0.000493 2C 2dxy 0.000030 0.000321 0.000221 0.000021 -0.000181 -0.000180 2C 1f0 0.000159 0.000778 -0.000402 0.000315 0.000336 -0.000380 2C 1f+1 0.000047 0.000293 -0.000068 -0.000080 0.000006 -0.000052 2C 1f-1 0.000567 0.002378 -0.000966 0.000805 0.000701 -0.000639 2C 1f+2 -0.000249 -0.000991 0.000299 -0.000275 -0.000192 0.000136 2C 1f-2 0.000472 0.001973 -0.001012 0.000876 0.000823 -0.000771 2C 1f+3 -0.000262 -0.001069 0.000636 -0.000648 -0.000600 0.000529 2C 1f-3 0.000308 0.001258 -0.000637 0.000619 0.000563 -0.000485 3C 1s 0.061681 0.043497 0.016534 -0.009530 0.014962 -0.016748 3C 2s 0.132193 0.093219 0.035698 -0.020562 0.032309 -0.036175 3C 3s -0.202658 -0.142455 -0.053040 0.030050 -0.047899 0.053215 3C 4s -0.230207 -0.165182 -0.089886 0.054504 -0.082216 0.094308 3C 5s -0.042172 -0.025574 0.021691 -0.018992 -0.008690 -0.029058 3C 1pz -0.012300 -0.008550 0.025738 -0.020760 0.029781 -0.033655 3C 1px -0.007804 -0.005409 0.017127 -0.012609 0.019141 -0.022934 3C 1py 0.016749 0.011474 -0.046659 0.032641 -0.052954 0.063844 3C 2pz -0.009761 -0.007325 0.013489 -0.012838 0.016505 -0.019076 3C 2px -0.005685 -0.004224 0.009313 -0.007587 0.010929 -0.013770 3C 2py 0.011809 0.009684 -0.026867 0.018316 -0.030855 0.037146 3C 3pz -0.000680 -0.000495 0.011266 -0.003199 0.006240 -0.012305 3C 3px -0.001354 -0.001092 0.007326 -0.001770 0.003012 -0.006311 3C 3py 0.003473 0.001230 -0.017107 0.013891 -0.012173 0.022466 3C 1dz2 0.000334 0.000213 -0.000565 0.000259 -0.000654 0.000935 3C 1dxz -0.000624 -0.000452 0.000934 -0.000810 0.001068 -0.001168 3C 1dyz 0.001615 0.001126 -0.002320 0.001755 -0.002692 0.003209 3C 1dx2y2 0.001080 0.000759 -0.001906 0.001375 -0.002194 0.002639 3C 1dxy 0.000963 0.000675 -0.001632 0.001186 -0.001859 0.002254 3C 2dz2 0.000477 0.000564 0.000099 -0.000289 0.000246 -0.000779 3C 2dxz -0.000942 -0.000778 0.000203 -0.000199 0.000338 -0.000497 3C 2dyz 0.001184 0.001440 -0.001178 0.000182 -0.001016 0.000228 3C 2dx2y2 0.001445 0.001169 -0.000185 0.000805 -0.000653 0.001310 3C 2dxy 0.001548 0.001370 -0.000230 -0.000025 -0.000179 0.000100 3C 1f0 0.001265 0.000916 0.000286 -0.000126 0.000170 -0.000221 3C 1f+1 -0.002153 -0.001537 -0.000771 0.000481 -0.000764 0.000918 3C 1f-1 -0.000884 -0.000610 -0.000433 0.000350 -0.000430 0.000387 3C 1f+2 0.003532 0.002534 0.001124 -0.000632 0.000989 -0.001175 3C 1f-2 0.001243 0.000922 0.000210 -0.000088 0.000122 -0.000176 3C 1f+3 -0.002505 -0.001813 -0.000744 0.000467 -0.000658 0.000742 3C 1f-3 0.000112 0.000101 -0.000053 0.000061 -0.000122 0.000219 4C 1s -0.003635 -0.014565 -0.031230 0.032532 0.029191 -0.026559 4C 2s -0.007844 -0.031454 -0.068011 0.070847 0.063686 -0.057838 4C 3s 0.012598 0.051102 0.111853 -0.115387 -0.108307 0.093841 4C 4s 0.015193 0.057779 0.157375 -0.172845 -0.129258 0.144329 4C 5s 0.001673 0.019378 0.017542 -0.010596 -0.018307 0.004729 4C 1pz -0.014358 -0.056377 0.008730 -0.005499 -0.000338 -0.003966 4C 1px -0.003063 -0.010942 0.002278 -0.005987 -0.002970 -0.002588 4C 1py -0.007940 -0.036111 0.004822 0.001180 -0.001162 0.006999 4C 2pz -0.009259 -0.034528 -0.003575 0.001182 0.011291 -0.008209 4C 2px -0.002253 -0.006824 -0.001688 0.002596 0.002080 -0.006458 4C 2py -0.004908 -0.022170 -0.003638 0.007193 0.007677 0.000713 4C 3pz 0.000297 0.009082 0.012909 -0.020229 0.005133 0.016351 4C 3px -0.000264 0.001551 0.003202 0.001715 0.001475 -0.003029 4C 3py 0.004732 0.006806 0.008193 -0.005757 0.002868 0.021173 4C 1dz2 0.000460 0.001889 -0.001368 0.000662 0.000827 -0.000750 4C 1dxz 0.000286 0.001185 -0.002219 0.001618 0.001423 -0.001457 4C 1dyz 0.000507 0.002123 0.000094 -0.000592 -0.000385 0.000595 4C 1dx2y2 -0.000297 -0.001321 0.003452 -0.002763 -0.002361 0.002039 4C 1dxy 0.000024 0.000095 0.001581 -0.001492 -0.001286 0.001093 4C 2dz2 0.000179 0.002634 0.000068 -0.002393 -0.001510 0.000454 4C 2dxz -0.000010 0.001371 -0.003452 0.002850 0.000993 -0.003002 4C 2dyz 0.001273 0.003099 0.003425 -0.004545 -0.003096 0.004991 4C 2dx2y2 -0.000991 -0.001825 0.004828 -0.004276 -0.001310 0.001746 4C 2dxy -0.000003 0.000147 0.003342 -0.002628 -0.001148 0.002226 4C 1f0 -0.000094 -0.000177 -0.001319 0.001160 0.001000 -0.001114 4C 1f+1 -0.000039 -0.000168 -0.002642 0.002553 0.001928 -0.001929 4C 1f-1 -0.000276 -0.001008 -0.001837 0.001681 0.001687 -0.001484 4C 1f+2 0.000047 0.000395 0.002674 -0.002612 -0.002035 0.001838 4C 1f-2 -0.000143 -0.000370 -0.000465 0.000387 0.000479 -0.000640 4C 1f+3 0.000019 -0.000118 0.000133 0.000001 -0.000012 0.000338 4C 1f-3 0.000007 0.000051 -0.001919 0.001694 0.001347 -0.001501 5C 1s 0.021860 0.015071 -0.030471 0.020972 -0.031622 0.037338 5C 2s 0.047166 0.032544 -0.066359 0.045671 -0.068985 0.081322 5C 3s -0.075963 -0.052577 0.108778 -0.074019 0.116649 -0.131788 5C 4s -0.088826 -0.061405 0.155652 -0.113899 0.143934 -0.203137 5C 5s -0.010518 -0.021016 0.016478 -0.002104 0.016809 -0.006009 5C 1pz 0.046959 0.033038 0.004035 -0.007762 0.001086 0.005219 5C 1px 0.031114 0.021958 0.003060 -0.000903 -0.001602 0.001107 5C 1py -0.081368 -0.057616 -0.008432 -0.001069 -0.001683 0.003999 5C 2pz 0.031597 0.020687 -0.002406 -0.002777 -0.006318 0.009065 5C 2px 0.019083 0.013292 -0.000010 -0.003073 -0.004047 0.000498 5C 2py -0.054620 -0.036370 0.002420 -0.005340 0.010296 -0.004424 5C 3pz -0.005728 -0.005463 0.010878 -0.012948 -0.000415 -0.011444 5C 3px -0.004335 -0.003209 0.007136 -0.012489 0.000771 -0.013324 5C 3py 0.010073 0.008577 -0.018609 0.006613 0.001290 0.030602 5C 1dz2 0.000201 0.000110 -0.001919 0.000976 -0.001568 0.002078 5C 1dxz -0.001607 -0.001198 -0.002222 0.001002 -0.001685 0.001958 5C 1dyz 0.002478 0.001780 -0.000914 0.000944 -0.001093 0.001368 5C 1dx2y2 0.003044 0.002248 0.003193 -0.001633 0.002310 -0.002592 5C 1dxy 0.002161 0.001565 0.001069 -0.000369 0.000753 -0.000635 5C 2dz2 0.000867 0.000477 -0.004048 0.001730 -0.002195 0.005634 5C 2dxz -0.003184 -0.001737 -0.002993 0.000767 -0.001090 0.002399 5C 2dyz 0.004220 0.002611 -0.004631 0.004066 -0.003679 0.006230 5C 2dx2y2 0.005223 0.003023 0.004251 -0.002461 0.000794 -0.002018 5C 2dxy 0.004522 0.002549 0.000606 0.000632 -0.000941 0.001290 5C 1f0 -0.001087 -0.000698 -0.000007 0.000034 0.000256 -0.000173 5C 1f+1 -0.000117 -0.000048 -0.001606 0.001105 -0.001251 0.001591 5C 1f-1 -0.000042 -0.000012 0.000278 0.000062 0.000230 -0.000501 5C 1f+2 -0.001021 -0.000706 0.001039 -0.000811 0.001086 -0.001041 5C 1f-2 -0.000700 -0.000522 0.002431 -0.001394 0.002165 -0.002685 5C 1f+3 0.000762 0.000550 -0.002731 0.001709 -0.002338 0.002968 5C 1f-3 -0.000241 -0.000215 0.002403 -0.001456 0.001992 -0.002672 6C 1s -0.021442 0.015665 -0.030441 -0.022675 -0.030275 -0.037330 6C 2s -0.046263 0.033827 -0.066296 -0.049386 -0.066053 -0.081307 6C 3s 0.074525 -0.054655 0.108696 0.080292 0.111910 0.131823 6C 4s 0.087004 -0.063760 0.155411 0.121706 0.136531 0.202723 6C 5s 0.009743 -0.021308 0.016601 0.002855 0.016638 0.005705 6C 1pz 0.046019 -0.034338 -0.004070 -0.007872 -0.000780 0.005069 6C 1px 0.030556 -0.022863 -0.002972 -0.000664 0.001920 0.001468 6C 1py -0.079718 0.059795 0.008447 -0.000914 0.001788 0.004084 6C 2pz 0.030996 -0.021542 0.002430 -0.002461 0.006407 0.009052 6C 2px 0.018725 -0.013838 -0.000000 -0.002794 0.004373 0.000718 6C 2py -0.053548 0.037791 -0.002467 -0.005906 -0.009990 -0.004494 6C 3pz -0.005484 0.005533 -0.010792 -0.012856 0.001186 -0.011248 6C 3px -0.004202 0.003351 -0.006968 -0.012435 0.000143 -0.013092 6C 3py 0.009682 -0.008930 0.018454 0.006450 -0.001859 0.030156 6C 1dz2 -0.000198 0.000115 -0.001924 -0.001063 -0.001506 -0.002079 6C 1dxz 0.001573 -0.001241 -0.002205 -0.001089 -0.001613 -0.001951 6C 1dyz -0.002427 0.001846 -0.000916 -0.001008 -0.001041 -0.001378 6C 1dx2y2 -0.002976 0.002329 0.003189 0.001756 0.002202 0.002583 6C 1dxy -0.002122 0.001628 0.001081 0.000423 0.000746 0.000660 6C 2dz2 -0.000845 0.000511 -0.004065 -0.001870 -0.002084 -0.005624 6C 2dxz 0.003130 -0.001805 -0.002936 -0.000783 -0.000992 -0.002321 6C 2dyz -0.004125 0.002706 -0.004620 -0.004264 -0.003408 -0.006199 6C 2dx2y2 -0.005114 0.003151 0.004239 0.002497 0.000639 0.001980 6C 2dxy -0.004472 0.002685 0.000610 -0.000688 -0.000943 -0.001336 6C 1f0 -0.001065 0.000726 0.000014 0.000026 -0.000250 -0.000167 6C 1f+1 -0.000114 0.000050 0.001598 0.001168 0.001175 0.001582 6C 1f-1 -0.000041 0.000015 -0.000281 0.000047 -0.000234 -0.000502 6C 1f+2 -0.001000 0.000732 -0.001043 -0.000872 -0.001042 -0.001046 6C 1f-2 -0.000688 0.000544 -0.002424 -0.001512 -0.002072 -0.002680 6C 1f+3 0.000745 -0.000569 0.002738 0.001843 0.002231 0.002971 6C 1f-3 -0.000233 0.000221 -0.002394 -0.001559 -0.001895 -0.002660 7C 1s 0.003081 -0.015279 -0.031167 -0.030856 0.030828 0.026549 7C 2s 0.006647 -0.032997 -0.067873 -0.067190 0.067250 0.057817 7C 3s -0.010684 0.053697 0.111591 0.109101 -0.114058 -0.093820 7C 4s -0.012849 0.060170 0.157213 0.165785 -0.138223 -0.144159 7C 5s -0.001028 0.019783 0.017384 0.009143 -0.018612 -0.004175 7C 1pz -0.012253 0.059105 -0.008654 -0.005353 0.000529 -0.004106 7C 1px -0.002659 0.011462 -0.002474 -0.006158 0.003658 -0.002060 7C 1py -0.006594 0.037815 -0.004847 0.001165 0.001138 0.007107 7C 2pz -0.007928 0.036168 0.003666 0.000639 -0.011462 -0.008364 7C 2px -0.002026 0.007239 0.001737 0.002407 -0.002085 -0.006329 7C 2py -0.004068 0.023227 0.003738 0.006816 -0.008120 0.000630 7C 3pz -0.000172 -0.009203 -0.013038 -0.020953 -0.003856 0.016280 7C 3px -0.000368 -0.001581 -0.003060 0.001779 -0.001752 -0.003308 7C 3py 0.004379 -0.007052 -0.008173 -0.006074 -0.002619 0.020969 7C 1dz2 -0.000389 0.001965 -0.001354 -0.000611 0.000855 0.000750 7C 1dxz -0.000245 0.001252 -0.002225 -0.001535 0.001504 0.001446 7C 1dyz -0.000428 0.002221 0.000084 0.000563 -0.000409 -0.000590 7C 1dx2y2 0.000250 -0.001377 0.003435 0.002621 -0.002493 -0.002032 7C 1dxy -0.000020 0.000105 0.001593 0.001437 -0.001377 -0.001114 7C 2dz2 -0.000087 0.002810 0.000062 0.002295 -0.001629 -0.000469 7C 2dxz 0.000072 0.001387 -0.003432 -0.002795 0.001109 0.002996 7C 2dyz -0.001137 0.003234 0.003449 0.004406 -0.003373 -0.005011 7C 2dx2y2 0.000933 -0.001977 0.004802 0.004202 -0.001536 -0.001711 7C 2dxy 0.000030 0.000063 0.003389 0.002614 -0.001313 -0.002215 7C 1f0 -0.000086 0.000183 0.001303 0.001094 -0.001046 -0.001102 7C 1f+1 -0.000030 0.000170 0.002647 0.002451 -0.002067 -0.001930 7C 1f-1 -0.000234 0.001046 0.001846 0.001598 -0.001783 -0.001493 7C 1f+2 0.000030 -0.000405 -0.002669 -0.002498 0.002167 0.001835 7C 1f-2 -0.000129 0.000389 0.000462 0.000355 -0.000497 -0.000636 7C 1f+3 0.000024 0.000121 -0.000136 -0.000001 0.000007 0.000338 7C 1f-3 0.000009 -0.000066 0.001912 0.001617 -0.001433 -0.001495 8C 1s -0.060455 0.045178 0.016518 0.010335 0.014348 0.016742 8C 2s -0.129566 0.096821 0.035663 0.022300 0.030982 0.036162 8C 3s 0.198637 -0.147966 -0.052980 -0.032613 -0.045949 -0.053184 8C 4s 0.225571 -0.171504 -0.089833 -0.058996 -0.078756 -0.094327 8C 5s 0.041430 -0.026744 0.021408 0.018494 -0.009991 0.028589 8C 1pz -0.012066 0.008886 -0.025712 -0.022357 -0.028476 -0.033665 8C 1px -0.007632 0.005602 -0.017134 -0.013632 -0.018302 -0.022897 8C 1py 0.016426 -0.011928 0.046603 0.035479 0.050827 0.063821 8C 2pz -0.009595 0.007610 -0.013445 -0.013706 -0.015684 -0.019072 8C 2px -0.005507 0.004348 -0.009349 -0.008166 -0.010449 -0.013747 8C 2py 0.011577 -0.010046 0.026816 0.019941 0.029629 0.037094 8C 3pz -0.000650 0.000576 -0.011229 -0.003496 -0.005953 -0.012165 8C 3px -0.001455 0.001201 -0.007270 -0.001956 -0.002853 -0.006255 8C 3py 0.003399 -0.001288 0.017017 0.014512 0.011285 0.022397 8C 1dz2 -0.000332 0.000226 -0.000563 -0.000292 -0.000633 -0.000934 8C 1dxz 0.000616 -0.000471 0.000933 0.000864 0.001017 0.001169 8C 1dyz -0.001582 0.001168 -0.002318 -0.001899 -0.002581 -0.003210 8C 1dx2y2 -0.001059 0.000788 -0.001903 -0.001493 -0.002103 -0.002635 8C 1dxy -0.000944 0.000701 -0.001633 -0.001289 -0.001783 -0.002254 8C 2dz2 -0.000458 0.000570 0.000099 0.000306 0.000229 0.000782 8C 2dxz 0.000942 -0.000823 0.000187 0.000201 0.000304 0.000465 8C 2dyz -0.001149 0.001481 -0.001179 -0.000228 -0.001003 -0.000226 8C 2dx2y2 -0.001427 0.001221 -0.000174 -0.000830 -0.000596 -0.001301 8C 2dxy -0.001540 0.001432 -0.000216 0.000020 -0.000163 -0.000086 8C 1f0 0.001192 -0.000915 -0.000268 -0.000123 -0.000145 -0.000199 8C 1f+1 -0.002075 0.001569 0.000757 0.000513 0.000720 0.000902 8C 1f-1 -0.000890 0.000653 0.000443 0.000379 0.000419 0.000399 8C 1f+2 0.003495 -0.002656 -0.001138 -0.000697 -0.000962 -0.001192 8C 1f-2 0.001271 -0.000996 -0.000232 -0.000110 -0.000138 -0.000201 8C 1f+3 -0.002423 0.001859 0.000734 0.000496 0.000620 0.000731 8C 1f-3 0.000095 -0.000094 0.000060 0.000072 0.000125 0.000227 9C 1s 0.008760 -0.044179 0.016871 0.013919 -0.014525 -0.011984 9C 2s 0.018780 -0.094667 0.036408 0.030052 -0.031353 -0.025854 9C 3s -0.028795 0.144155 -0.053645 -0.043998 0.046135 0.037497 9C 4s -0.032637 0.169832 -0.093540 -0.078727 0.081076 0.069764 9C 5s -0.007872 0.027188 0.013939 0.014348 0.014193 -0.023067 9C 1pz 0.002408 -0.012065 -0.047870 -0.050160 0.051477 0.043890 9C 1px 0.000303 -0.001647 -0.009838 -0.011283 0.011106 0.008349 9C 1py 0.002029 -0.009564 -0.029658 -0.030080 0.032530 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-0.000470 35O 1f+3 -0.000063 0.000324 -0.000012 0.000034 -0.000012 0.000098 35O 1f-3 0.000006 -0.000000 -0.000713 -0.000764 0.000764 0.000586 54 55 56 57 58 59 -0.52839 -0.52341 -0.50728 -0.49058 -0.47484 -0.47302 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000101 0.000224 0.008273 -0.000073 0.000155 0.000020 0Cu 2s 0.000308 -0.000710 -0.026189 0.000235 -0.000410 -0.000064 0Cu 3s -0.000791 0.001706 0.063134 -0.000553 0.001326 0.000155 0Cu 4s -0.000608 0.001646 0.060297 -0.000554 0.000453 0.000154 0Cu 5s 0.001749 -0.006451 -0.245950 0.002491 0.005230 0.000134 0Cu 6s 0.000996 -0.000644 -0.024406 0.000212 -0.013854 -0.000663 0Cu 1pz 0.004111 -0.007040 0.000917 -0.000038 -0.003279 0.018877 0Cu 1px 0.001204 -0.002464 -0.002613 0.000029 0.002698 0.006561 0Cu 1py 0.000072 0.000178 -0.000585 0.000057 -0.020098 -0.002301 0Cu 2pz -0.011242 0.019527 -0.002552 0.000112 0.009085 -0.052272 0Cu 2px -0.003294 0.006837 0.007309 -0.000082 -0.007468 -0.018177 0Cu 2py -0.000206 -0.000502 0.001686 -0.000162 0.055659 0.006377 0Cu 3pz -0.001222 -0.000538 0.000056 -0.000059 0.000129 -0.001129 0Cu 3px -0.000358 -0.000198 -0.000441 -0.000003 -0.000121 -0.000321 0Cu 3py 0.000064 0.000097 -0.000526 0.000023 0.001108 0.000107 0Cu 1dz2 -0.000919 -0.010328 -0.027807 -0.071441 0.001484 -0.004333 0Cu 1dxz 0.014526 0.010679 -0.037019 0.009567 -0.001602 0.007832 0Cu 1dyz 0.023693 -0.005504 -0.008412 -0.186255 0.004679 0.002807 0Cu 1dx2y2 0.007451 0.004144 0.053696 -0.024812 0.002987 0.003141 0Cu 1dxy 0.008183 -0.002173 0.022090 -0.073392 -0.015299 -0.001137 0Cu 2dz2 -0.000462 -0.005836 -0.016507 -0.040846 0.000922 -0.002745 0Cu 2dxz 0.008358 0.006007 -0.022010 0.005420 -0.000990 0.004940 0Cu 2dyz 0.013796 -0.003081 -0.004966 -0.106520 0.002888 0.001853 0Cu 2dx2y2 0.004284 0.002350 0.031977 -0.014216 0.001867 0.002024 0Cu 2dxy 0.004785 -0.001204 0.013039 -0.042003 -0.009453 -0.000650 0Cu 3dz2 -0.001120 -0.005634 -0.015557 -0.030015 0.000635 -0.001390 0Cu 3dxz 0.007944 0.005971 -0.020816 0.004049 -0.000562 0.002572 0Cu 3dyz 0.010930 -0.002492 -0.004488 -0.078601 0.001756 0.000437 0Cu 3dx2y2 0.003684 0.002559 0.030063 -0.010499 0.001134 0.000847 0Cu 3dxy 0.003610 -0.000939 0.012541 -0.030961 -0.005309 -0.000624 0Cu 4pz 0.021644 -0.015283 0.000911 -0.000519 -0.010390 0.065866 0Cu 4px 0.006773 -0.005381 -0.000057 -0.000290 0.006169 0.022431 0Cu 4py -0.000563 -0.000409 0.002073 0.000349 -0.069851 -0.008614 0Cu 4dz2 -0.001741 -0.004770 -0.010119 -0.004068 -0.001218 0.007120 0Cu 4dxz 0.004013 0.002972 -0.011975 0.000713 0.003987 -0.004509 0Cu 4dyz 0.003812 -0.007095 -0.003291 -0.009828 -0.002527 0.013613 0Cu 4dx2y2 0.002739 0.002065 0.018365 -0.001258 -0.008239 -0.001055 0Cu 4dxy 0.000849 -0.002531 0.012955 -0.003559 -0.002461 0.005580 0Cu 1f0 -0.000105 0.000046 -0.000026 0.000044 -0.000593 -0.000263 0Cu 1f+1 -0.000165 -0.000325 0.000017 -0.000044 -0.000142 0.000419 0Cu 1f-1 0.000067 -0.000363 -0.000002 0.000064 -0.000961 0.000737 0Cu 1f+2 0.000027 0.000588 0.000016 0.000034 -0.000046 -0.001135 0Cu 1f-2 0.000045 0.000093 0.000005 -0.000118 -0.000846 -0.000266 0Cu 1f+3 -0.000021 -0.000306 0.000036 0.000014 0.000458 0.000637 0Cu 1f-3 -0.000015 0.000018 0.000019 0.000067 -0.000407 -0.000064 1Cu 1s -0.000070 -0.000204 -0.008271 0.000077 0.000150 0.000037 1Cu 2s 0.000210 0.000650 0.026181 -0.000247 -0.000397 -0.000119 1Cu 3s -0.000555 -0.001555 -0.063118 0.000588 0.001293 0.000287 1Cu 4s -0.000380 -0.001517 -0.060270 0.000591 0.000421 0.000283 1Cu 5s 0.000790 0.006010 0.245732 -0.002750 0.005365 -0.000466 1Cu 6s 0.000606 0.000561 0.024408 -0.000223 -0.013840 -0.000774 1Cu 1pz -0.004065 -0.007026 0.000866 -0.000032 0.003308 -0.018865 1Cu 1px -0.001233 -0.002497 -0.002637 -0.000000 -0.002684 -0.006558 1Cu 1py 0.000304 0.000240 -0.000591 -0.000014 0.020089 0.002346 1Cu 2pz 0.011114 0.019491 -0.002412 0.000095 -0.009165 0.052238 1Cu 2px 0.003373 0.006928 0.007375 -0.000002 0.007428 0.018168 1Cu 2py -0.000832 -0.000672 0.001699 0.000037 -0.055633 -0.006499 1Cu 3pz 0.001223 -0.000546 0.000059 -0.000068 -0.000124 0.001128 1Cu 3px 0.000356 -0.000189 -0.000437 0.000013 0.000119 0.000317 1Cu 3py -0.000070 0.000078 -0.000519 0.000025 -0.001112 -0.000123 1Cu 1dz2 -0.000869 0.010245 0.027720 0.072002 0.001888 -0.004476 1Cu 1dxz 0.014482 -0.010745 0.037099 -0.009211 -0.001762 0.007987 1Cu 1dyz 0.023718 0.005453 0.008275 0.185951 0.005250 0.002621 1Cu 1dx2y2 0.007522 -0.003908 -0.053675 0.025003 0.002953 0.003168 1Cu 1dxy 0.008330 0.002117 -0.022109 0.073425 -0.015089 -0.000747 1Cu 2dz2 -0.000434 0.005785 0.016456 0.041169 0.001154 -0.002832 1Cu 2dxz 0.008330 -0.006045 0.022058 -0.005216 -0.001088 0.005030 1Cu 2dyz 0.013813 0.003051 0.004887 0.106347 0.003209 0.001747 1Cu 2dx2y2 0.004329 -0.002209 -0.031965 0.014324 0.001846 0.002045 1Cu 2dxy 0.004861 0.001174 -0.013051 0.042025 -0.009335 -0.000420 1Cu 3dz2 -0.001103 0.005591 0.015507 0.030235 0.000810 -0.001444 1Cu 3dxz 0.007914 -0.006021 0.020847 -0.003923 -0.000614 0.002634 1Cu 3dyz 0.010917 0.002472 0.004408 0.078449 0.002009 0.000341 1Cu 3dx2y2 0.003727 -0.002426 -0.030043 0.010626 0.001111 0.000848 1Cu 3dxy 0.003720 0.000914 -0.012549 0.030983 -0.005215 -0.000448 1Cu 4pz -0.021488 -0.015163 0.000759 -0.000435 0.010358 -0.065744 1Cu 4px -0.006858 -0.005468 -0.000150 -0.000439 -0.006157 -0.022407 1Cu 4py 0.001736 -0.000048 0.002056 0.000126 0.069791 0.008867 1Cu 4dz2 -0.001788 0.004768 0.010166 0.004052 -0.001341 0.007087 1Cu 4dxz 0.004005 -0.002988 0.011944 -0.000755 0.004228 -0.004474 1Cu 4dyz 0.003890 0.006970 0.003379 0.009762 -0.002929 0.013521 1Cu 4dx2y2 0.002730 -0.002208 -0.018320 0.001371 -0.008337 -0.001301 1Cu 4dxy 0.000729 0.002538 -0.012817 0.003570 -0.002648 0.005466 1Cu 1f0 0.000116 0.000046 -0.000025 0.000043 0.000596 0.000260 1Cu 1f+1 0.000167 -0.000326 0.000014 -0.000046 0.000145 -0.000419 1Cu 1f-1 -0.000049 -0.000364 -0.000002 0.000060 0.000959 -0.000742 1Cu 1f+2 -0.000026 0.000587 0.000019 0.000033 0.000047 0.001132 1Cu 1f-2 -0.000029 0.000092 0.000003 -0.000122 0.000845 0.000263 1Cu 1f+3 0.000010 -0.000306 0.000034 0.000013 -0.000458 -0.000637 1Cu 1f-3 0.000025 0.000017 0.000021 0.000065 0.000408 0.000066 2C 1s -0.002670 -0.008878 -0.000008 0.000059 0.000114 0.000003 2C 2s -0.005763 -0.019170 -0.000012 0.000131 0.000246 0.000002 2C 3s 0.008497 0.027757 0.000001 -0.000195 -0.000259 -0.000002 2C 4s 0.014930 0.052811 0.000233 -0.000150 -0.001635 0.000286 2C 5s 0.003304 -0.024912 -0.010183 -0.002570 0.006293 -0.011479 2C 1pz -0.012303 -0.040026 -0.011761 -0.011983 0.016071 -0.017085 2C 1px 0.002391 -0.006038 0.037115 0.039451 -0.047879 0.054074 2C 1py -0.005814 -0.022936 0.007451 0.008136 -0.009176 0.011059 2C 2pz -0.007570 -0.022610 -0.008267 -0.008501 0.010635 -0.012624 2C 2px 0.001581 -0.003006 0.025491 0.027700 -0.034644 0.039964 2C 2py -0.003137 -0.012525 0.004986 0.005714 -0.007030 0.008616 2C 3pz -0.002399 -0.015486 -0.004366 -0.003369 0.008562 -0.006326 2C 3px 0.001719 -0.004082 0.007771 0.010956 -0.017616 0.014701 2C 3py -0.001328 -0.009227 0.000061 0.001696 -0.001919 -0.000033 2C 1dz2 -0.000579 -0.001778 -0.000886 -0.000818 0.000883 -0.000981 2C 1dxz -0.000040 -0.000641 0.001325 0.001231 -0.001237 0.001405 2C 1dyz -0.000586 -0.002264 0.000431 0.000515 -0.000587 0.000746 2C 1dx2y2 0.000287 0.000677 0.000681 0.000737 -0.000902 0.001072 2C 1dxy -0.000093 -0.000454 0.000032 -0.000138 0.000353 -0.000548 2C 2dz2 -0.000308 0.000007 -0.001090 -0.000972 0.001272 -0.001324 2C 2dxz 0.000424 -0.000328 0.001809 0.001776 -0.002574 0.002602 2C 2dyz -0.000311 0.000737 0.000026 -0.000057 -0.000100 -0.000031 2C 2dx2y2 -0.000007 0.000345 0.000144 0.000079 -0.000073 -0.000063 2C 2dxy 0.000329 0.000387 0.001456 0.001414 -0.002058 0.002265 2C 1f0 -0.000040 0.000103 -0.000678 -0.000673 0.000766 -0.000855 2C 1f+1 0.000076 0.000010 0.000713 0.000713 -0.000828 0.000881 2C 1f-1 0.000086 0.000473 -0.000356 -0.000356 0.000350 -0.000403 2C 1f+2 0.000012 -0.000182 0.000168 0.000194 -0.000248 0.000253 2C 1f-2 0.000288 0.000638 0.000998 0.000988 -0.001110 0.001246 2C 1f+3 -0.000069 -0.000370 0.000413 0.000438 -0.000500 0.000575 2C 1f-3 0.000068 0.000396 -0.000210 -0.000190 0.000201 -0.000214 3C 1s 0.002100 -0.006848 0.000188 0.000011 0.000148 0.000084 3C 2s 0.004534 -0.014790 0.000396 0.000027 0.000313 0.000186 3C 3s -0.006795 0.021642 -0.000555 -0.000040 -0.000298 -0.000271 3C 4s -0.011087 0.039712 -0.001432 0.000067 -0.001993 -0.000771 3C 5s -0.003361 -0.020303 0.011901 -0.001702 -0.001793 0.011127 3C 1pz 0.003664 -0.017685 -0.011294 0.013084 -0.016545 -0.015502 3C 1px 0.006525 -0.011743 0.036842 -0.039905 0.053152 0.049296 3C 1py -0.007786 0.028767 0.006446 -0.008235 0.009619 0.009507 3C 2pz 0.002291 -0.010960 -0.007887 0.009484 -0.013416 -0.011676 3C 2px 0.003866 -0.007181 0.025539 -0.028194 0.039107 0.035505 3C 2py -0.005078 0.015790 0.004536 -0.005637 0.007778 0.007038 3C 3pz -0.000252 -0.004180 -0.001149 0.003246 -0.002877 -0.003970 3C 3px 0.003474 -0.002950 0.009292 -0.011647 0.015832 0.020060 3C 3py -0.000760 0.014486 -0.000842 -0.002348 0.003060 0.001108 3C 1dz2 -0.000098 0.000289 0.000248 -0.000393 0.000670 0.000593 3C 1dxz 0.000194 -0.000666 -0.000150 0.000324 -0.000655 -0.000523 3C 1dyz -0.000372 0.001517 0.000584 -0.000621 0.000660 0.000616 3C 1dx2y2 -0.000309 0.001168 0.000369 -0.000317 0.000202 0.000182 3C 1dxy -0.000433 0.001076 -0.001580 0.001527 -0.001833 -0.001620 3C 2dz2 -0.000169 -0.000501 -0.000378 0.000525 -0.000867 -0.000724 3C 2dxz 0.000277 -0.000199 0.000780 -0.000783 0.001365 0.001054 3C 2dyz -0.000181 -0.000155 0.000906 -0.000746 0.001244 0.001179 3C 2dx2y2 0.000086 0.000446 0.001248 -0.001267 0.002044 0.001783 3C 2dxy -0.000500 -0.000142 -0.001730 0.001714 -0.002360 -0.002223 3C 1f0 0.000034 -0.000081 -0.000009 0.000040 -0.000053 -0.000031 3C 1f+1 -0.000117 0.000351 -0.000083 0.000071 -0.000071 -0.000071 3C 1f-1 -0.000033 0.000257 0.000468 -0.000483 0.000591 0.000525 3C 1f+2 0.000187 -0.000493 0.000697 -0.000725 0.000927 0.000844 3C 1f-2 -0.000057 -0.000022 -0.000661 0.000672 -0.000789 -0.000706 3C 1f+3 0.000007 0.000316 0.000605 -0.000647 0.000806 0.000739 3C 1f-3 0.000041 0.000007 0.000855 -0.000873 0.001071 0.000974 4C 1s 0.005601 0.019858 -0.000188 -0.000287 0.000063 -0.000139 4C 2s 0.012200 0.043254 -0.000405 -0.000618 0.000150 -0.000295 4C 3s -0.019399 -0.070242 0.001133 0.001263 -0.001633 0.001466 4C 4s -0.033277 -0.108337 -0.001594 -0.000206 0.008266 -0.006115 4C 5s -0.009656 -0.000461 0.002060 0.000007 0.007253 -0.012346 4C 1pz -0.004148 0.002909 -0.035138 -0.032118 0.033366 -0.037810 4C 1px 0.018637 0.007559 0.110204 0.099449 -0.106897 0.116494 4C 1py 0.005098 0.009412 0.021820 0.019351 -0.021730 0.023076 4C 2pz -0.001571 0.008917 -0.021699 -0.018841 0.022893 -0.025215 4C 2px 0.010093 0.005564 0.065169 0.056450 -0.068351 0.073790 4C 2py 0.003327 0.011007 0.012786 0.010596 -0.013495 0.013798 4C 3pz -0.000108 -0.027125 -0.015285 -0.003715 0.006765 -0.012770 4C 3px -0.000399 -0.001337 0.026673 0.009934 0.004519 -0.004358 4C 3py -0.000044 -0.013765 0.002091 0.001768 0.006161 -0.008319 4C 1dz2 -0.000285 0.000268 -0.001499 -0.001014 0.000891 -0.001251 4C 1dxz 0.001041 0.001150 0.002631 0.001744 -0.001678 0.002172 4C 1dyz -0.000054 -0.000205 -0.000039 -0.000029 0.000187 0.000211 4C 1dx2y2 -0.000419 -0.001517 0.000119 0.000070 0.000318 0.000340 4C 1dxy 0.000265 -0.000602 0.001902 0.001294 -0.001895 0.000969 4C 2dz2 0.000757 -0.002028 0.005003 0.004448 -0.003144 0.002424 4C 2dxz -0.000429 -0.000172 -0.008143 -0.007152 0.004841 -0.003761 4C 2dyz -0.000396 -0.003630 0.000458 0.000398 0.001284 0.000637 4C 2dx2y2 -0.000975 -0.001810 -0.000686 -0.000316 0.001557 0.000219 4C 2dxy -0.002146 -0.002210 -0.007103 -0.006200 0.002880 -0.006594 4C 1f0 0.000283 0.000697 0.001219 0.001203 -0.001526 0.001295 4C 1f+1 0.000439 0.001284 -0.000948 -0.000981 0.001072 -0.000834 4C 1f-1 0.000331 0.001183 -0.000167 -0.000143 0.000415 -0.000228 4C 1f+2 -0.000624 -0.001548 -0.001549 -0.001452 0.002026 -0.001987 4C 1f-2 0.000077 0.000216 -0.000744 -0.000781 0.000385 -0.000754 4C 1f+3 -0.000206 0.000026 -0.001819 -0.001732 0.001805 -0.002460 4C 1f-3 0.000168 0.000719 -0.001156 -0.001080 0.001320 -0.001605 5C 1s -0.004483 0.015237 -0.000094 -0.000297 0.000111 0.000162 5C 2s -0.009768 0.033193 -0.000211 -0.000643 0.000252 0.000356 5C 3s 0.015564 -0.054260 -0.000174 0.001403 -0.001562 -0.001568 5C 4s 0.026697 -0.080875 0.003726 -0.001125 0.006664 0.006109 5C 5s 0.008899 0.001277 -0.002763 -0.000571 0.001815 0.012170 5C 1pz -0.005132 0.000216 -0.034981 0.032315 -0.037961 -0.034008 5C 1px 0.013063 -0.000687 0.108407 -0.101347 0.117044 0.106224 5C 1py 0.003911 -0.008300 0.021802 -0.019639 0.023852 0.021243 5C 2pz -0.003083 0.002556 -0.020977 0.018675 -0.024288 -0.021324 5C 2px 0.007697 0.002029 0.065958 -0.058899 0.077019 0.068257 5C 2py 0.002246 -0.010593 0.013118 -0.010681 0.015047 0.012871 5C 3pz 0.000190 -0.015187 -0.004477 0.003149 -0.000789 0.009245 5C 3px -0.000135 -0.010132 0.031128 -0.010520 -0.002558 0.002012 5C 3py 0.000377 0.016238 -0.000952 -0.001341 -0.000392 -0.014305 5C 1dz2 -0.000469 0.000663 -0.000986 0.000657 -0.000510 -0.000931 5C 1dxz 0.000115 0.000661 0.001223 -0.000874 0.000537 0.001343 5C 1dyz 0.000096 0.000461 0.001222 -0.000847 0.001017 0.000870 5C 1dx2y2 0.000662 -0.001088 0.001650 -0.001144 0.001407 0.001188 5C 1dxy -0.000402 -0.000238 -0.002507 0.001750 -0.002369 -0.001320 5C 2dz2 -0.000561 0.000579 0.002980 -0.002681 0.002342 0.000418 5C 2dxz -0.000787 -0.000191 -0.004565 0.004312 -0.004510 -0.001617 5C 2dyz -0.001039 0.003523 -0.004061 0.003421 -0.002596 -0.002988 5C 2dx2y2 0.000374 -0.000286 -0.004538 0.004447 -0.002816 -0.002516 5C 2dxy 0.001485 0.000714 0.007839 -0.007130 0.002883 0.005820 5C 1f0 0.000086 -0.000146 0.001228 -0.001180 0.001820 0.001219 5C 1f+1 -0.000278 0.000630 -0.001005 0.000925 -0.001558 -0.001047 5C 1f-1 0.000083 0.000049 -0.000191 0.000222 -0.000186 0.000026 5C 1f+2 0.000092 -0.000677 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-0.000301 0.000489 -0.000003 -0.002005 32O 2dyz -0.013923 0.012620 -0.001174 -0.000528 -0.000222 0.003077 32O 2dx2y2 0.003009 -0.002751 0.000382 0.000263 -0.000711 -0.000825 32O 2dxy -0.005284 0.004835 0.001780 -0.000216 -0.000170 0.001091 32O 1f0 -0.001294 0.001154 -0.000267 -0.000103 -0.000024 0.000278 32O 1f+1 -0.001375 0.001259 0.000103 -0.000082 -0.000018 0.000328 32O 1f-1 -0.001373 0.001213 -0.000267 -0.000111 0.000054 0.000276 32O 1f+2 -0.000276 0.000220 0.000114 -0.000008 0.000003 -0.000006 32O 1f-2 0.002155 -0.001915 0.000002 0.000174 0.000080 -0.000419 32O 1f+3 -0.000186 0.000174 0.000006 -0.000027 -0.000066 0.000053 32O 1f-3 -0.001087 0.000966 0.000161 -0.000100 -0.000108 0.000197 33O 1s -0.004237 0.010058 0.008030 0.008907 0.010434 -0.011531 33O 2s -0.010096 0.024090 0.019062 0.021268 0.024874 -0.027491 33O 3s 0.014458 -0.036283 -0.026405 -0.031376 -0.035881 0.039681 33O 4s 0.025530 -0.053211 -0.050526 -0.049866 -0.060531 0.067314 33O 5s 0.016741 -0.059497 -0.017401 -0.032740 -0.051243 0.052740 33O 1pz -0.030054 0.048030 0.105814 0.097618 0.106928 -0.104916 33O 1px 0.023236 -0.038324 -0.053806 -0.048766 -0.054658 0.067210 33O 1py -0.011195 0.019332 0.043562 0.039755 0.028731 -0.050627 33O 2pz -0.024277 0.037453 0.088510 0.079403 0.086731 -0.084909 33O 2px 0.017797 -0.027584 -0.043881 -0.039217 -0.041676 0.052021 33O 2py -0.009423 0.016168 0.036976 0.032391 0.024047 -0.042086 33O 3pz -0.003143 0.015097 0.011830 0.027568 0.036770 -0.036154 33O 3px 0.005166 -0.007738 -0.014555 -0.018999 -0.016362 0.020290 33O 3py 0.000206 0.009017 0.000473 0.009039 0.010657 -0.018164 33O 1dz2 -0.000152 0.000322 0.000615 0.000568 0.000771 -0.001072 33O 1dxz 0.000779 -0.001455 -0.002706 -0.002357 -0.002648 0.002682 33O 1dyz -0.000061 0.000327 0.000296 0.000193 0.000777 -0.000797 33O 1dx2y2 -0.000455 0.000766 0.001242 0.000961 0.000867 -0.001286 33O 1dxy 0.000178 -0.000439 -0.000820 -0.000842 -0.000680 0.000908 33O 2dz2 -0.000011 -0.000470 0.000282 0.000168 -0.000528 0.000337 33O 2dxz 0.001318 -0.002336 -0.004685 -0.004577 -0.004255 0.004691 33O 2dyz 0.000396 -0.001550 -0.000820 -0.001183 -0.001854 0.002176 33O 2dx2y2 -0.000559 0.001763 0.002450 0.002400 0.002273 -0.002788 33O 2dxy 0.000323 -0.000787 -0.000963 -0.001042 -0.001101 0.001043 33O 1f0 -0.000023 0.000038 0.000117 0.000138 0.000205 -0.000053 33O 1f+1 0.000278 -0.000423 -0.000945 -0.000849 -0.000932 0.000963 33O 1f-1 -0.000182 0.000340 0.000479 0.000766 0.000529 -0.000602 33O 1f+2 -0.000139 0.000175 0.000431 0.000265 0.000407 -0.000404 33O 1f-2 0.000133 -0.000244 -0.000456 -0.000334 -0.000381 0.000495 33O 1f+3 -0.000027 0.000053 0.000034 0.000095 0.000076 -0.000040 33O 1f-3 0.000111 -0.000129 -0.000323 -0.000277 -0.000303 0.000342 34O 1s 0.003530 0.007527 -0.008030 0.009029 0.011394 0.010441 34O 2s 0.008403 0.018035 -0.019044 0.021547 0.027152 0.024872 34O 3s -0.011962 -0.027308 0.026193 -0.031648 -0.039069 -0.035722 34O 4s -0.021575 -0.039148 0.051227 -0.050955 -0.066468 -0.061409 34O 5s -0.014648 -0.044655 0.018089 -0.034061 -0.055876 -0.047358 34O 1pz 0.002155 0.000809 -0.029056 0.027889 0.035152 0.014963 34O 1px 0.028151 0.040337 -0.101238 0.094998 0.115059 0.100441 34O 1py -0.014051 -0.021621 0.068083 -0.064440 -0.061689 -0.068389 34O 2pz 0.002016 0.001097 -0.024601 0.022702 0.029692 0.012688 34O 2px 0.021980 0.029940 -0.083402 0.076677 0.090523 0.079504 34O 2py -0.011774 -0.017795 0.057688 -0.052618 -0.051282 -0.057028 34O 3pz -0.000882 0.003007 0.000754 0.005001 0.012992 0.007312 34O 3px 0.003409 0.011722 -0.016932 0.029958 0.039533 0.031856 34O 3py 0.000630 -0.010319 0.002067 -0.015259 -0.022180 -0.023105 34O 1dz2 -0.000344 -0.000594 0.001581 -0.001369 -0.001959 -0.001389 34O 1dxz 0.000002 -0.000045 -0.000142 0.000225 0.000386 0.000325 34O 1dyz 0.000033 0.000016 -0.000323 0.000423 0.000007 -0.000134 34O 1dx2y2 0.000633 0.000922 -0.002380 0.002075 0.002181 0.002145 34O 1dxy -0.000269 -0.000645 0.001441 -0.001345 -0.001801 -0.001765 34O 2dz2 -0.000412 -0.000337 0.002047 -0.001930 -0.001759 -0.001524 34O 2dxz -0.000081 -0.000593 0.000451 -0.000510 -0.000986 -0.000783 34O 2dyz 0.000481 0.001170 -0.001353 0.001693 0.002480 0.002201 34O 2dx2y2 0.000862 0.002205 -0.004269 0.004407 0.004597 0.004499 34O 2dxy -0.000184 -0.000108 0.001431 -0.001289 -0.000725 -0.000578 34O 1f0 -0.000075 -0.000098 0.000302 -0.000462 -0.000387 -0.000296 34O 1f+1 -0.000149 -0.000222 0.000547 -0.000542 -0.000561 -0.000591 34O 1f-1 0.000051 0.000127 -0.000238 0.000180 0.000207 0.000258 34O 1f+2 -0.000030 -0.000071 -0.000082 -0.000138 0.000052 -0.000022 34O 1f-2 -0.000061 -0.000121 0.000218 -0.000403 -0.000319 -0.000215 34O 1f+3 -0.000039 -0.000019 0.000180 -0.000028 -0.000202 -0.000100 34O 1f-3 0.000241 0.000337 -0.000990 0.000914 0.001053 0.000955 35O 1s -0.001810 0.009070 -0.008187 -0.009136 -0.010654 0.011655 35O 2s -0.004343 0.021746 -0.019438 -0.021824 -0.025407 0.027819 35O 3s 0.006482 -0.033016 0.027022 0.032340 0.036861 -0.040681 35O 4s 0.011267 -0.046998 0.051683 0.050742 0.061806 -0.066318 35O 5s 0.013546 -0.060416 0.011094 0.032463 0.039969 -0.047981 35O 1pz -0.000604 0.012828 -0.061574 -0.057590 -0.059444 0.054567 35O 1px 0.002376 0.036084 -0.084799 -0.077683 -0.092234 0.091538 35O 1py 0.002727 0.027632 -0.071934 -0.066410 -0.057948 0.083026 35O 2pz -0.000472 0.011307 -0.052305 -0.046992 -0.050086 0.045713 35O 2px 0.003448 0.025642 -0.070477 -0.062938 -0.073425 0.072183 35O 2py 0.002789 0.021614 -0.060177 -0.053947 -0.046744 0.067697 35O 3pz -0.000676 0.009963 -0.000564 -0.014423 -0.020083 0.021614 35O 3px 0.004303 0.008469 -0.017824 -0.027951 -0.037163 0.039899 35O 3py 0.001348 0.011621 -0.008529 -0.019797 -0.024385 0.032398 35O 1dz2 0.000093 -0.000558 0.001571 0.001395 0.001469 -0.001191 35O 1dxz -0.000013 0.000335 -0.000986 -0.001017 -0.001104 0.001279 35O 1dyz 0.000037 0.000212 -0.000237 -0.000161 -0.000803 0.000644 35O 1dx2y2 0.000019 0.000561 -0.001365 -0.001077 -0.001117 0.001280 35O 1dxy -0.000016 0.000976 -0.002061 -0.001802 -0.001983 0.002399 35O 2dz2 -0.000012 -0.001715 0.003249 0.003345 0.003670 -0.003961 35O 2dxz 0.000323 0.000018 -0.001268 -0.001172 -0.000572 0.000878 35O 2dyz 0.000312 -0.001661 0.000724 0.001136 0.001832 -0.001990 35O 2dx2y2 -0.000096 0.001525 -0.003055 -0.002912 -0.003113 0.003628 35O 2dxy 0.000187 0.001129 -0.003469 -0.003116 -0.002793 0.003143 35O 1f0 -0.000032 -0.000181 0.000561 0.000506 0.000512 -0.000589 35O 1f+1 -0.000080 -0.000049 0.000254 0.000185 0.000222 -0.000314 35O 1f-1 -0.000081 0.000040 0.000067 -0.000241 -0.000045 -0.000021 35O 1f+2 0.000066 -0.000006 -0.000327 -0.000140 -0.000314 0.000238 35O 1f-2 -0.000007 0.000305 -0.000764 -0.000842 -0.000767 0.000844 35O 1f+3 0.000002 0.000089 -0.000211 -0.000237 -0.000129 0.000253 35O 1f-3 -0.000079 -0.000304 0.000870 0.000823 0.000905 -0.000933 60 61 62 63 64 65 -0.46126 -0.45722 -0.45422 -0.45351 -0.44354 -0.44294 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000033 0.002082 -0.000071 -0.000031 -0.000002 -0.000047 0Cu 2s 0.000106 -0.006520 0.000214 0.000097 -0.000002 0.000133 0Cu 3s -0.000254 0.016065 -0.000567 -0.000245 -0.000027 -0.000384 0Cu 4s -0.000251 0.015291 -0.000522 -0.000210 0.000061 -0.000236 0Cu 5s 0.000337 -0.059879 0.002671 0.000412 -0.000736 0.001508 0Cu 6s -0.000437 0.034175 0.007694 0.000049 0.001138 0.005110 0Cu 1pz -0.000006 -0.003246 -0.000617 0.003453 -0.000054 -0.001557 0Cu 1px -0.000108 0.010019 0.001089 0.001108 0.000100 -0.000598 0Cu 1py -0.000093 0.002121 -0.003293 -0.000266 0.000091 0.001644 0Cu 2pz 0.000018 0.008857 0.001663 -0.009338 0.000171 0.004257 0Cu 2px 0.000296 -0.027349 -0.002982 -0.002997 -0.000269 0.001610 0Cu 2py 0.000260 -0.005819 0.008897 0.000698 -0.000242 -0.004446 0Cu 3pz 0.000008 0.001214 0.000478 -0.002430 -0.000181 0.000642 0Cu 3px 0.000019 -0.003726 -0.000408 -0.000796 -0.000084 0.000469 0Cu 3py -0.000023 -0.000531 0.002397 0.000380 -0.000090 -0.001142 0Cu 1dz2 0.066288 0.010177 -0.007589 0.038356 0.002863 0.003538 0Cu 1dxz 0.029781 0.012195 0.013507 -0.061869 -0.002231 -0.008431 0Cu 1dyz -0.026111 0.001674 -0.022716 -0.016328 0.009626 -0.004035 0Cu 1dx2y2 0.046583 -0.017701 -0.023715 -0.024943 -0.000073 -0.004717 0Cu 1dxy 0.009146 -0.007244 0.074532 0.003405 0.003434 0.007134 0Cu 2dz2 0.037830 0.006042 -0.004381 0.022146 0.001596 0.002080 0Cu 2dxz 0.016970 0.007279 0.007779 -0.035695 -0.001286 -0.004904 0Cu 2dyz -0.014892 0.001007 -0.013095 -0.009474 0.005323 -0.002342 0Cu 2dx2y2 0.026593 -0.010611 -0.013721 -0.014410 -0.000098 -0.002776 0Cu 2dxy 0.005190 -0.004309 0.043022 0.001930 0.001933 0.004153 0Cu 3dz2 0.031014 0.002659 -0.003566 0.017737 0.001518 0.001562 0Cu 3dxz 0.014180 0.002831 0.006256 -0.028723 -0.001023 -0.003959 0Cu 3dyz -0.012884 0.000275 -0.010544 -0.007422 0.005020 -0.002114 0Cu 3dx2y2 0.021858 -0.003944 -0.010878 -0.011526 0.000185 -0.002184 0Cu 3dxy 0.004113 -0.001510 0.034680 0.001755 0.001709 0.003462 0Cu 4pz -0.000290 -0.014563 -0.005279 0.024226 0.001025 -0.007102 0Cu 4px -0.000169 0.045473 0.006189 0.008231 0.000981 -0.004383 0Cu 4py 0.000673 0.007945 -0.023578 -0.003869 0.000815 0.012394 0Cu 4dz2 -0.000437 -0.000047 0.000982 0.006082 -0.000345 -0.002201 0Cu 4dxz 0.000156 -0.002069 0.002518 -0.009727 -0.000686 -0.000063 0Cu 4dyz -0.002573 0.001083 -0.002086 -0.003809 0.001430 -0.003590 0Cu 4dx2y2 0.000741 0.002597 -0.003054 -0.004371 -0.000104 0.004779 0Cu 4dxy 0.000583 -0.003217 0.012500 0.000127 -0.000210 -0.001068 0Cu 1f0 0.000104 -0.000172 0.000091 0.000029 0.000207 -0.000462 0Cu 1f+1 -0.000102 0.000143 0.000017 -0.000162 -0.000278 -0.000220 0Cu 1f-1 -0.000054 0.000028 0.000169 -0.000127 0.000312 -0.000132 0Cu 1f+2 -0.000043 0.000226 -0.000055 0.000269 0.000218 -0.000330 0Cu 1f-2 0.000046 0.000100 0.000149 0.000089 -0.000641 -0.000154 0Cu 1f+3 0.000111 0.000254 -0.000124 -0.000150 0.000046 0.000048 0Cu 1f-3 0.000042 0.000175 0.000128 0.000003 0.000385 0.000127 1Cu 1s -0.000032 0.002081 0.000089 0.000002 -0.000001 0.000047 1Cu 2s 0.000103 -0.006517 -0.000270 -0.000006 -0.000000 -0.000133 1Cu 3s -0.000248 0.016060 0.000708 0.000019 -0.000018 0.000385 1Cu 4s -0.000241 0.015278 0.000649 -0.000003 0.000041 0.000238 1Cu 5s 0.000295 -0.059699 -0.003101 0.000448 -0.000671 -0.001512 1Cu 6s -0.000452 0.034215 -0.007432 -0.000596 0.001024 -0.005180 1Cu 1pz -0.000008 0.003310 -0.000650 0.003410 0.000085 -0.001549 1Cu 1px 0.000105 -0.010014 0.000988 0.001269 -0.000072 -0.000590 1Cu 1py 0.000090 -0.002101 -0.003298 -0.000216 -0.000001 0.001650 1Cu 2pz 0.000020 -0.009033 0.001755 -0.009221 -0.000253 0.004235 1Cu 2px -0.000288 0.027335 -0.002706 -0.003437 0.000192 0.001587 1Cu 2py -0.000251 0.005766 0.008909 0.000560 -0.000002 -0.004463 1Cu 3pz 0.000006 -0.001257 0.000469 -0.002406 0.000146 0.000640 1Cu 3px -0.000013 0.003720 -0.000379 -0.000859 0.000076 0.000461 1Cu 3py 0.000021 0.000521 0.002398 0.000371 0.000046 -0.001150 1Cu 1dz2 0.066188 0.009394 0.007788 -0.038342 0.002688 -0.003639 1Cu 1dxz 0.029640 0.013251 -0.013486 0.061865 -0.002091 0.008446 1Cu 1dyz -0.026644 0.001463 0.022829 0.016143 0.009705 0.004045 1Cu 1dx2y2 0.046453 -0.017492 0.023514 0.025331 -0.000357 0.004613 1Cu 1dxy 0.008948 -0.006820 -0.074573 -0.003162 0.003353 -0.007229 1Cu 2dz2 0.037774 0.005589 0.004497 -0.022143 0.001494 -0.002138 1Cu 2dxz 0.016888 0.007889 -0.007765 0.035689 -0.001209 0.004914 1Cu 2dyz -0.015193 0.000889 0.013158 0.009369 0.005373 0.002348 1Cu 2dx2y2 0.026517 -0.010488 0.013602 0.014640 -0.000259 0.002719 1Cu 2dxy 0.005078 -0.004062 -0.043048 -0.001788 0.001881 -0.004209 1Cu 3dz2 0.030965 0.002307 0.003634 -0.017691 0.001460 -0.001606 1Cu 3dxz 0.014113 0.003326 -0.006265 0.028758 -0.000950 0.003959 1Cu 3dyz -0.013147 0.000187 0.010602 0.007338 0.005044 0.002125 1Cu 3dx2y2 0.021803 -0.003854 0.010825 0.011647 0.000048 0.002127 1Cu 3dxy 0.004016 -0.001316 -0.034676 -0.001679 0.001680 -0.003498 1Cu 4pz 0.000148 0.015015 -0.005326 0.023913 -0.000698 -0.007051 1Cu 4px 0.000127 -0.045386 0.005770 0.008959 -0.000849 -0.004302 1Cu 4py -0.000662 -0.007839 -0.023494 -0.003673 -0.000324 0.012446 1Cu 4dz2 -0.000297 -0.000177 -0.000988 -0.006076 -0.000411 0.002110 1Cu 4dxz 0.000031 -0.001945 -0.002522 0.009767 -0.000512 0.000107 1Cu 4dyz -0.002245 0.001124 0.001962 0.003803 0.001353 0.003307 1Cu 4dx2y2 0.000821 0.002731 0.002972 0.004267 -0.000282 -0.004755 1Cu 4dxy 0.000724 -0.003063 -0.012616 -0.000072 -0.000210 0.000973 1Cu 1f0 -0.000105 0.000172 0.000094 0.000027 -0.000211 -0.000460 1Cu 1f+1 0.000101 -0.000147 0.000016 -0.000160 0.000282 -0.000223 1Cu 1f-1 0.000055 -0.000030 0.000164 -0.000125 -0.000331 -0.000127 1Cu 1f+2 0.000041 -0.000222 -0.000053 0.000271 -0.000217 -0.000330 1Cu 1f-2 -0.000046 -0.000101 0.000152 0.000089 0.000633 -0.000161 1Cu 1f+3 -0.000110 -0.000255 -0.000129 -0.000146 -0.000050 0.000050 1Cu 1f-3 -0.000043 -0.000175 0.000125 0.000007 -0.000378 0.000131 2C 1s 0.000491 0.007219 -0.006187 0.006353 -0.006062 0.001448 2C 2s 0.001072 0.015542 -0.013310 0.013660 -0.012987 0.003135 2C 3s -0.002123 -0.025536 0.021887 -0.022370 0.021745 -0.005415 2C 4s -0.000415 -0.029935 0.026189 -0.026970 0.022479 -0.005665 2C 5s -0.004934 -0.015659 0.012998 -0.016587 0.090421 -0.019608 2C 1pz -0.032321 0.074761 -0.055708 0.085482 -0.081659 -0.049143 2C 1px -0.022576 0.016180 -0.006438 0.024493 -0.017345 -0.038056 2C 1py 0.061009 0.042165 -0.057809 0.016705 -0.047993 0.115574 2C 2pz -0.026012 0.061133 -0.044707 0.068769 -0.067015 -0.038802 2C 2px -0.018215 0.013583 -0.005791 0.019970 -0.014819 -0.029635 2C 2py 0.050283 0.033417 -0.044965 0.012482 -0.037499 0.090439 2C 3pz -0.009609 0.019871 -0.016111 0.026040 -0.007055 -0.021490 2C 3px -0.006413 0.003001 0.000840 0.005833 0.000198 -0.014723 2C 3py 0.015388 0.015956 -0.022824 0.009064 -0.009239 0.036480 2C 1dz2 -0.000412 0.002988 -0.002530 0.002948 -0.003208 0.000312 2C 1dxz 0.000987 0.001171 -0.001380 0.000696 -0.001322 0.002343 2C 1dyz -0.000401 0.004400 -0.003677 0.004417 -0.004678 -0.000703 2C 1dx2y2 -0.002127 -0.001090 0.001631 -0.000273 0.001265 -0.003504 2C 1dxy -0.001477 0.000965 -0.000365 0.001500 -0.000970 -0.002594 2C 2dz2 -0.003089 0.003001 -0.001511 0.003795 -0.003594 -0.003040 2C 2dxz -0.000704 0.000912 -0.000324 0.000809 -0.000849 -0.000338 2C 2dyz 0.001777 0.005509 -0.005155 0.004881 -0.007079 0.001971 2C 2dx2y2 -0.003746 -0.000639 0.001487 0.000769 0.000819 -0.004616 2C 2dxy -0.001443 0.001716 -0.000906 0.002210 -0.002077 -0.002126 2C 1f0 -0.001067 0.000046 0.000215 0.000376 -0.000124 -0.001248 2C 1f+1 -0.000686 0.000379 -0.000127 0.000572 -0.000506 -0.000850 2C 1f-1 0.000083 0.000483 -0.000444 0.000467 -0.000807 0.000188 2C 1f+2 -0.000780 -0.000372 0.000543 -0.000163 0.000607 -0.000903 2C 1f-2 -0.000117 -0.000262 0.000240 -0.000202 0.000166 -0.000138 2C 1f+3 0.000150 0.000584 -0.000501 0.000469 -0.000598 0.000265 2C 1f-3 0.000260 -0.000308 0.000159 -0.000316 0.000206 0.000196 3C 1s -0.000669 0.007024 0.006708 0.005907 0.006147 0.003429 3C 2s -0.001445 0.015142 0.014448 0.012715 0.013189 0.007364 3C 3s 0.002177 -0.025624 -0.024428 -0.021263 -0.022734 -0.013708 3C 4s 0.004374 -0.025490 -0.024694 -0.023623 -0.019762 -0.003816 3C 5s 0.004043 -0.009170 -0.013706 -0.011256 -0.088578 -0.028500 3C 1pz -0.061381 0.035115 0.016865 0.054285 0.045496 0.028189 3C 1px -0.012520 0.024478 0.022450 0.026583 0.029588 0.018276 3C 1py -0.035119 -0.073569 -0.088142 -0.049723 -0.080804 -0.047654 3C 2pz -0.049498 0.028313 0.013059 0.042071 0.035801 0.024208 3C 2px -0.009499 0.020146 0.018058 0.020794 0.023843 0.015806 3C 2py -0.029961 -0.061663 -0.072269 -0.040734 -0.067699 -0.041594 3C 3pz -0.015006 0.015126 0.010415 0.022424 0.010357 0.006717 3C 3px -0.003275 0.009325 0.009979 0.011379 0.005619 0.004114 3C 3py -0.010600 -0.021747 -0.028031 -0.013980 -0.007660 -0.013904 3C 1dz2 -0.001579 -0.001072 -0.001537 -0.000355 -0.001027 -0.000575 3C 1dxz -0.001861 0.001200 0.000667 0.001698 0.001508 0.000968 3C 1dyz -0.000883 -0.003813 -0.004234 -0.002853 -0.004093 -0.002409 3C 1dx2y2 0.000986 -0.002556 -0.002293 -0.002598 -0.002989 -0.001923 3C 1dxy -0.000187 -0.002435 -0.002587 -0.002011 -0.002708 -0.001658 3C 2dz2 -0.004413 -0.001473 -0.002733 0.000206 -0.001610 -0.000927 3C 2dxz -0.002680 0.001322 0.000564 0.001940 0.001831 0.001520 3C 2dyz 0.000893 -0.005771 -0.005610 -0.005011 -0.007410 -0.004352 3C 2dx2y2 -0.001727 -0.002987 -0.003152 -0.001620 -0.003343 -0.003073 3C 2dxy -0.000522 -0.002829 -0.003015 -0.002147 -0.003611 -0.002452 3C 1f0 -0.000022 -0.000450 -0.000448 -0.000365 -0.000615 -0.000397 3C 1f+1 -0.000358 -0.000465 -0.000522 -0.000251 -0.000409 -0.000195 3C 1f-1 0.001195 -0.000290 0.000007 -0.000573 -0.000397 -0.000201 3C 1f+2 0.000073 -0.000046 -0.000028 -0.000078 -0.000258 -0.000238 3C 1f-2 0.000332 -0.000517 -0.000471 -0.000530 -0.000781 -0.000515 3C 1f+3 0.000324 0.000199 0.000322 0.000103 0.000426 0.000350 3C 1f-3 -0.000695 -0.000523 -0.000686 -0.000207 -0.000632 -0.000429 4C 1s -0.000097 0.000248 -0.000242 0.000675 -0.000818 0.000307 4C 2s -0.000228 0.000504 -0.000460 0.001418 -0.001837 0.000651 4C 3s 0.001160 -0.000590 -0.000806 -0.001318 0.007330 -0.000478 4C 4s -0.002744 -0.008788 0.014656 -0.016007 -0.012005 -0.004196 4C 5s 0.008891 -0.010358 -0.003910 -0.000431 -0.026513 0.017346 4C 1pz -0.054486 -0.100152 0.105036 -0.078001 0.110422 -0.087510 4C 1px -0.036563 -0.017826 0.027668 -0.004652 0.020253 -0.051262 4C 1py 0.094592 -0.069950 0.032601 -0.101652 0.074098 0.119213 4C 2pz -0.045153 -0.070853 0.080293 -0.054181 0.067152 -0.071587 4C 2px -0.029585 -0.012040 0.019748 -0.000713 0.010392 -0.042925 4C 2py 0.078883 -0.049800 0.020111 -0.078802 0.044469 0.100822 4C 3pz -0.013466 -0.016831 0.013921 -0.010271 0.067455 -0.023762 4C 3px -0.007403 -0.003958 0.000146 0.000409 0.011977 -0.007868 4C 3py 0.022442 -0.013626 0.002715 -0.016801 0.046808 0.014511 4C 1dz2 -0.001415 -0.001130 0.001327 -0.000443 0.000555 -0.001356 4C 1dxz -0.000539 -0.000676 0.000567 -0.000241 0.000162 -0.000421 4C 1dyz 0.000841 -0.001630 0.001078 -0.001791 0.000854 0.000587 4C 1dx2y2 -0.001312 0.000910 -0.000106 0.001127 -0.000228 -0.001313 4C 1dxy -0.000206 -0.000091 0.000244 -0.000109 0.000170 -0.000339 4C 2dz2 -0.004787 -0.004150 0.004392 -0.002429 0.003349 -0.000178 4C 2dxz -0.001742 -0.001683 0.001132 -0.000984 0.000738 0.000226 4C 2dyz 0.002165 -0.004513 0.003056 -0.004473 0.004067 -0.000847 4C 2dx2y2 -0.004066 0.002452 -0.000497 0.002532 -0.001148 -0.001271 4C 2dxy -0.000836 -0.000359 0.000504 -0.000282 0.000500 -0.001060 4C 1f0 -0.000996 0.000537 -0.000110 0.001022 -0.000568 -0.001425 4C 1f+1 0.000592 0.001268 -0.001366 0.001262 -0.001382 0.000743 4C 1f-1 -0.000164 -0.000840 0.000855 -0.000777 0.000913 -0.000277 4C 1f+2 -0.001691 -0.000708 0.001269 -0.000136 0.000796 -0.002379 4C 1f-2 -0.001889 -0.000332 0.000843 0.000297 0.000369 -0.002435 4C 1f+3 0.002052 -0.000442 -0.000166 -0.001105 0.000437 0.002558 4C 1f-3 -0.001398 0.001176 -0.000798 0.001684 -0.001224 -0.001510 5C 1s 0.000006 0.000293 -0.000021 0.000870 0.000885 -0.003660 5C 2s 0.000012 0.000600 -0.000112 0.001848 0.001989 -0.008113 5C 3s 0.000064 -0.000008 0.002341 -0.001582 -0.007058 0.015967 5C 4s -0.000988 -0.013277 -0.018491 -0.018219 0.008317 0.004148 5C 5s -0.009322 -0.014208 -0.002902 0.000653 0.022219 0.030081 5C 1pz -0.092762 -0.062701 -0.092080 -0.021648 -0.063991 -0.031964 5C 1px -0.016823 -0.039820 -0.044601 -0.027825 -0.042917 -0.021307 5C 1py -0.064178 0.094905 0.079234 0.106188 0.112246 0.055743 5C 2pz -0.077126 -0.044749 -0.071233 -0.011499 -0.037691 -0.019626 5C 2px -0.013048 -0.028356 -0.034023 -0.020551 -0.026046 -0.014620 5C 2py -0.053754 0.066035 0.054114 0.080271 0.067306 0.034327 5C 3pz -0.021073 -0.009303 -0.012285 -0.002559 -0.040849 -0.000977 5C 3px -0.004709 -0.004598 -0.007522 -0.004654 -0.026245 -0.001996 5C 3py -0.015603 0.011289 0.005084 0.013222 0.065923 0.004411 5C 1dz2 -0.001611 0.000019 -0.000347 0.000759 0.000263 0.000477 5C 1dxz -0.000838 -0.000736 -0.000820 -0.000191 -0.000192 0.000641 5C 1dyz 0.000722 0.001317 0.001542 0.000865 0.000767 0.000170 5C 1dx2y2 -0.000934 0.001226 0.000639 0.001225 0.000490 -0.000938 5C 1dxy -0.000133 0.000983 0.000804 0.000805 0.000438 -0.000338 5C 2dz2 -0.005037 0.000549 -0.000125 0.001746 0.001039 0.001650 5C 2dxz -0.002661 -0.002926 -0.002783 -0.001322 -0.001849 -0.000722 5C 2dyz 0.002920 0.004410 0.004670 0.002876 0.004311 0.003673 5C 2dx2y2 -0.002348 0.004450 0.002805 0.003545 0.003049 0.000344 5C 2dxy -0.000464 0.003923 0.003296 0.003128 0.003362 0.001992 5C 1f0 0.000797 0.001132 0.001504 0.000850 0.001232 0.000775 5C 1f+1 0.001358 0.001066 0.001504 0.000630 0.001103 0.000792 5C 1f-1 0.002469 0.000177 0.000961 -0.000796 0.000020 -0.000004 5C 1f+2 -0.001918 0.000513 0.000039 0.001088 0.000683 0.000316 5C 1f-2 0.000736 -0.000451 -0.000290 -0.000754 -0.000573 -0.000440 5C 1f+3 0.000116 0.000776 0.000903 0.000650 0.000816 0.000634 5C 1f-3 0.000868 -0.001063 -0.001084 -0.001248 -0.001248 -0.000853 6C 1s 0.000017 0.000283 0.000030 -0.000880 0.000928 0.003653 6C 2s 0.000035 0.000579 0.000133 -0.001868 0.002083 0.008094 6C 3s 0.000046 -0.000007 -0.002367 0.001605 -0.007259 -0.015867 6C 4s -0.001186 -0.012985 0.018282 0.018421 0.008355 -0.004431 6C 5s -0.009364 -0.014264 0.002822 -0.000401 0.021358 -0.030383 6C 1pz 0.092651 0.062951 -0.091225 -0.022479 0.067870 -0.033146 6C 1px 0.016615 0.039745 -0.044303 -0.028607 0.043528 -0.021779 6C 1py 0.063766 -0.093881 0.077986 0.108109 -0.108861 0.056708 6C 2pz 0.077105 0.044980 -0.070653 -0.012045 0.040991 -0.020430 6C 2px 0.012709 0.028402 -0.033835 -0.021133 0.026523 -0.014969 6C 2py 0.053345 -0.065217 0.053308 0.081624 -0.064528 0.034827 6C 3pz 0.021196 0.009340 -0.011977 -0.002713 0.041315 -0.001283 6C 3px 0.004488 0.004540 -0.007248 -0.004755 0.026375 -0.002131 6C 3py 0.015418 -0.011120 0.004559 0.013551 -0.065079 0.004785 6C 1dz2 -0.001610 0.000006 0.000345 -0.000766 0.000202 -0.000476 6C 1dxz -0.000829 -0.000740 0.000815 0.000200 -0.000227 -0.000635 6C 1dyz 0.000726 0.001311 -0.001524 -0.000884 0.000786 -0.000180 6C 1dx2y2 -0.000922 0.001209 -0.000624 -0.001243 0.000477 0.000934 6C 1dxy -0.000136 0.000980 -0.000795 -0.000824 0.000441 0.000334 6C 2dz2 -0.005054 0.000535 0.000127 -0.001784 0.000972 -0.001656 6C 2dxz -0.002615 -0.002941 0.002762 0.001357 -0.001883 0.000776 6C 2dyz 0.002953 0.004369 -0.004596 -0.002944 0.004285 -0.003685 6C 2dx2y2 -0.002320 0.004387 -0.002739 -0.003617 0.003114 -0.000360 6C 2dxy -0.000498 0.003916 -0.003245 -0.003193 0.003363 -0.002037 6C 1f0 -0.000808 -0.001133 0.001495 0.000870 -0.001261 0.000795 6C 1f+1 -0.001345 -0.001062 0.001486 0.000647 -0.001145 0.000805 6C 1f-1 -0.002468 -0.000192 0.000957 -0.000803 -0.000131 0.000007 6C 1f+2 0.001915 -0.000500 0.000036 0.001106 -0.000604 0.000316 6C 1f-2 -0.000712 0.000436 -0.000279 -0.000759 0.000532 -0.000438 6C 1f+3 -0.000111 -0.000780 0.000905 0.000674 -0.000821 0.000645 6C 1f-3 -0.000863 0.001047 -0.001062 -0.001268 0.001203 -0.000859 7C 1s -0.000094 0.000254 0.000247 -0.000687 -0.000946 -0.000288 7C 2s -0.000223 0.000518 0.000472 -0.001442 -0.002118 -0.000607 7C 3s 0.001186 -0.000697 0.000754 0.001388 0.007881 0.000314 7C 4s -0.002920 -0.008201 -0.014522 0.015983 -0.011817 0.004469 7C 5s 0.008411 -0.010367 0.003707 0.000448 -0.025661 -0.016102 7C 1pz 0.054423 0.098014 0.105327 -0.079146 -0.110260 -0.086017 7C 1px 0.036696 0.017640 0.027692 -0.004771 -0.020858 -0.051435 7C 1py -0.094102 0.068079 0.032813 -0.102828 -0.071973 0.119802 7C 2pz 0.045003 0.069396 0.080609 -0.055130 -0.067390 -0.070580 7C 2px 0.029867 0.011910 0.019771 -0.000748 -0.010995 -0.043039 7C 2py -0.078423 0.048461 0.020366 -0.079755 -0.042972 0.101095 7C 3pz 0.013204 0.016670 0.013672 -0.010452 -0.067683 -0.022965 7C 3px 0.007547 0.003860 0.000113 0.000464 -0.011880 -0.007861 7C 3py -0.022538 0.013371 0.002539 -0.017056 -0.046553 0.015097 7C 1dz2 -0.001412 -0.001106 -0.001329 0.000445 0.000580 0.001352 7C 1dxz -0.000541 -0.000681 -0.000581 0.000265 0.000210 0.000418 7C 1dyz 0.000839 -0.001591 -0.001082 0.001817 0.000857 -0.000604 7C 1dx2y2 -0.001295 0.000890 0.000116 -0.001135 -0.000240 0.001297 7C 1dxy -0.000217 -0.000095 -0.000257 0.000114 0.000173 0.000351 7C 2dz2 -0.004788 -0.004084 -0.004428 0.002462 0.003316 0.000240 7C 2dxz -0.001819 -0.001627 -0.001099 0.000963 0.000765 -0.000256 7C 2dyz 0.002184 -0.004346 -0.002981 0.004486 0.003931 0.000752 7C 2dx2y2 -0.004040 0.002414 0.000529 -0.002565 -0.001140 0.001231 7C 2dxy -0.000918 -0.000315 -0.000491 0.000234 0.000461 0.001115 7C 1f0 0.000983 -0.000518 -0.000113 0.001029 0.000542 -0.001415 7C 1f+1 -0.000589 -0.001238 -0.001367 0.001280 0.001373 0.000723 7C 1f-1 0.000157 0.000824 0.000859 -0.000792 -0.000909 -0.000262 7C 1f+2 0.001673 0.000685 0.001262 -0.000137 -0.000798 -0.002353 7C 1f-2 0.001894 0.000338 0.000855 0.000291 -0.000403 -0.002435 7C 1f+3 -0.002064 0.000434 -0.000155 -0.001132 -0.000403 0.002582 7C 1f-3 0.001375 -0.001136 -0.000794 0.001694 0.001185 -0.001506 8C 1s -0.000652 0.006979 -0.006625 -0.006028 0.006085 -0.003493 8C 2s -0.001410 0.015044 -0.014268 -0.012976 0.013054 -0.007502 8C 3s 0.002117 -0.025443 0.024107 0.021694 -0.022496 0.013933 8C 4s 0.004306 -0.025379 0.024470 0.024122 -0.019549 0.004086 8C 5s 0.003860 -0.008995 0.013057 0.011415 -0.087710 0.029060 8C 1pz 0.061155 -0.034421 0.016404 0.055098 -0.041554 0.028265 8C 1px 0.012318 -0.024394 0.022206 0.027166 -0.028851 0.018687 8C 1py 0.035119 0.073372 -0.087217 -0.050933 0.082442 -0.048754 8C 2pz 0.049332 -0.027742 0.012655 0.042700 -0.032704 0.024251 8C 2px 0.009343 -0.020110 0.017894 0.021313 -0.023359 0.016141 8C 2py 0.029956 0.061475 -0.071469 -0.041737 0.069013 -0.042482 8C 3pz 0.014918 -0.014936 0.010362 0.022809 -0.009233 0.006716 8C 3px 0.003301 -0.009131 0.009750 0.011455 -0.005296 0.004216 8C 3py 0.010586 0.021725 -0.027863 -0.014332 0.008385 -0.014153 8C 1dz2 -0.001619 -0.001075 0.001539 0.000352 -0.001092 0.000590 8C 1dxz -0.001805 0.001182 -0.000670 -0.001709 0.001399 -0.000972 8C 1dyz -0.000896 -0.003800 0.004194 0.002917 -0.004144 0.002462 8C 1dx2y2 0.000996 -0.002531 0.002252 0.002652 -0.002893 0.001946 8C 1dxy -0.000153 -0.002424 0.002543 0.002071 -0.002706 0.001696 8C 2dz2 -0.004434 -0.001488 0.002715 -0.000211 -0.001769 0.000957 8C 2dxz -0.002632 0.001287 -0.000549 -0.001947 0.001689 -0.001510 8C 2dyz 0.000877 -0.005735 0.005538 0.005127 -0.007372 0.004424 8C 2dx2y2 -0.001708 -0.002973 0.003104 0.001669 -0.003365 0.003108 8C 2dxy -0.000490 -0.002790 0.002934 0.002191 -0.003594 0.002480 8C 1f0 0.000018 0.000457 -0.000450 -0.000384 0.000621 -0.000410 8C 1f+1 0.000360 0.000456 -0.000509 -0.000249 0.000410 -0.000196 8C 1f-1 -0.001189 0.000287 0.000003 -0.000586 0.000355 -0.000202 8C 1f+2 -0.000072 0.000032 -0.000016 -0.000069 0.000237 -0.000231 8C 1f-2 -0.000333 0.000500 -0.000450 -0.000533 0.000754 -0.000517 8C 1f+3 -0.000329 -0.000207 0.000327 0.000111 -0.000444 0.000359 8C 1f-3 0.000694 0.000527 -0.000683 -0.000216 0.000660 -0.000439 9C 1s 0.000494 0.007060 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0.006956 -0.005658 0.002236 34O 1f0 -0.000829 -0.000695 0.000923 0.000336 -0.000766 0.000385 34O 1f+1 -0.000084 0.000370 -0.000321 -0.000425 0.000535 -0.000158 34O 1f-1 -0.000481 0.000195 -0.000049 -0.000358 0.000213 -0.000095 34O 1f+2 0.000975 0.000710 -0.000984 -0.000283 0.000762 -0.000235 34O 1f-2 -0.000624 -0.000210 0.000388 -0.000011 -0.000260 0.000117 34O 1f+3 -0.000577 0.000991 -0.000884 -0.001081 0.001289 -0.000532 34O 1f-3 -0.000667 0.000618 -0.000430 -0.000779 0.000631 -0.000360 35O 1s 0.000246 -0.008779 -0.007679 0.008891 0.007837 0.000815 35O 2s 0.000601 -0.021082 -0.018424 0.021344 0.018827 0.001943 35O 3s -0.001124 0.032224 0.027837 -0.032451 -0.028856 -0.002678 35O 4s -0.000232 0.046969 0.042365 -0.048104 -0.041652 -0.005885 35O 5s -0.003236 0.055221 0.048669 -0.059957 -0.053954 -0.005720 35O 1pz 0.046843 0.066852 0.071577 -0.049331 -0.062791 -0.063118 35O 1px 0.033705 -0.082959 -0.065742 0.095900 0.087033 -0.030136 35O 1py -0.082816 0.008658 -0.016990 -0.034915 -0.000921 0.099487 35O 2pz 0.039307 0.056250 0.060027 -0.041157 -0.052552 -0.053404 35O 2px 0.028398 -0.065262 -0.050610 0.075403 0.069258 -0.026466 35O 2py -0.068928 0.008988 -0.012513 -0.031115 -0.002063 0.082733 35O 3pz 0.020248 0.027994 0.027555 -0.019758 -0.024662 -0.026056 35O 3px 0.014167 -0.031698 -0.026914 0.036866 0.040176 -0.013702 35O 3py -0.038322 0.004502 -0.007700 -0.014514 0.001804 0.049261 35O 1dz2 -0.000247 0.000856 0.000697 -0.000973 -0.001070 -0.000180 35O 1dxz 0.001022 0.001655 0.001803 -0.001244 -0.001548 -0.001655 35O 1dyz 0.000475 0.000644 0.000729 -0.000458 -0.000767 -0.000475 35O 1dx2y2 0.001415 -0.001839 -0.001207 0.002400 0.001894 -0.001836 35O 1dxy -0.001663 -0.000245 -0.000783 -0.000342 0.000463 0.002124 35O 2dz2 -0.000885 0.001279 0.001163 -0.001615 -0.002431 0.000326 35O 2dxz 0.002832 0.006797 0.006922 -0.005380 -0.006544 -0.004751 35O 2dyz 0.001794 0.002152 0.002765 -0.001950 -0.002372 -0.002250 35O 2dx2y2 0.003863 -0.004782 -0.002665 0.006293 0.005721 -0.004904 35O 2dxy -0.004867 0.001184 -0.000490 -0.003111 0.000239 0.006188 35O 1f0 -0.000243 -0.000634 -0.000608 0.000545 0.000668 0.000463 35O 1f+1 0.000139 0.000726 0.000673 -0.000728 -0.000925 -0.000282 35O 1f-1 0.000467 0.000236 0.000334 -0.000085 -0.000338 -0.000656 35O 1f+2 0.000745 0.000511 0.000654 -0.000245 -0.000522 -0.001030 35O 1f-2 0.000360 0.000657 0.000708 -0.000492 -0.000722 -0.000526 35O 1f+3 -0.001319 0.000867 0.000400 -0.001326 -0.000951 0.001682 35O 1f-3 0.000347 0.000464 0.000574 -0.000351 -0.000684 -0.000539 66 67 68 69 70 71 -0.44275 -0.43352 -0.41629 -0.41338 -0.39022 -0.38898 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000038 0.000347 0.004035 -0.002131 -0.000015 0.001492 0Cu 2s 0.000100 -0.001039 -0.012126 0.006506 0.000044 -0.004674 0Cu 3s -0.000324 0.002755 0.032156 -0.016830 -0.000113 0.011485 0Cu 4s -0.000128 0.002035 0.026954 -0.015943 -0.000066 0.010518 0Cu 5s 0.000493 -0.006494 -0.099712 0.068074 -0.000286 -0.044134 0Cu 6s 0.005393 0.000829 -0.035161 0.060291 0.001329 -0.024817 0Cu 1pz 0.001482 0.000075 0.001907 -0.003303 -0.000123 0.000258 0Cu 1px 0.000333 -0.000195 -0.005733 0.010009 -0.000081 -0.000752 0Cu 1py 0.001835 -0.000009 -0.000485 0.002656 0.000098 -0.000128 0Cu 2pz -0.003996 -0.000209 -0.005232 0.009127 0.000346 -0.000700 0Cu 2px -0.000903 0.000547 0.015742 -0.027677 0.000225 0.002040 0Cu 2py -0.005019 0.000032 0.001377 -0.007400 -0.000274 0.000356 0Cu 3pz -0.001137 -0.000001 -0.000739 0.000537 -0.000043 -0.000223 0Cu 3px -0.000204 -0.000026 0.002088 -0.001426 -0.000013 0.000656 0Cu 3py -0.000759 -0.000046 -0.000146 -0.000009 0.000005 -0.000006 0Cu 1dz2 -0.005609 -0.000004 0.049478 -0.039116 -0.034674 -0.016759 0Cu 1dxz 0.006717 -0.000513 0.065803 -0.054966 0.008318 -0.021047 0Cu 1dyz -0.000947 -0.000033 0.020355 -0.014789 -0.106367 -0.008376 0Cu 1dx2y2 0.000634 0.001330 -0.092473 0.079688 -0.010936 0.031629 0Cu 1dxy 0.008237 0.000348 -0.062806 0.045056 -0.040892 0.017240 0Cu 2dz2 -0.003278 -0.000020 0.028568 -0.022261 -0.019155 -0.009493 0Cu 2dxz 0.003890 -0.000330 0.038008 -0.031235 0.004650 -0.011957 0Cu 2dyz -0.000568 -0.000028 0.011783 -0.008511 -0.059264 -0.004735 0Cu 2dx2y2 0.000321 0.000820 -0.053459 0.045217 -0.006032 0.017960 0Cu 2dxy 0.004831 0.000228 -0.036377 0.025791 -0.022772 0.009828 0Cu 3dz2 -0.002647 0.000076 0.019466 -0.017345 -0.011956 -0.007694 0Cu 3dxz 0.003392 -0.000053 0.025406 -0.024229 0.002959 -0.009740 0Cu 3dyz -0.000290 -0.000009 0.008213 -0.006261 -0.036641 -0.003493 0Cu 3dx2y2 0.000520 0.000317 -0.035171 0.035084 -0.003784 0.014557 0Cu 3dxy 0.003773 0.000023 -0.024348 0.019387 -0.014099 0.007503 0Cu 4pz 0.011567 -0.000145 0.010976 -0.012951 0.000087 0.002141 0Cu 4px 0.002695 -0.000358 -0.032031 0.037522 -0.000003 -0.005843 0Cu 4py 0.008945 0.000347 -0.001747 0.008294 0.000277 0.000647 0Cu 4dz2 0.002984 0.000483 -0.003229 0.005216 -0.002231 -0.001049 0Cu 4dxz -0.003262 0.000335 0.007688 -0.006827 0.000578 -0.002866 0Cu 4dyz 0.006046 0.000944 -0.006196 0.007186 -0.007610 0.000317 0Cu 4dx2y2 0.002745 -0.000358 -0.019298 0.020085 -0.001028 0.005771 0Cu 4dxy 0.001561 0.000482 0.000495 -0.000300 -0.003142 0.005134 0Cu 1f0 0.000090 -0.000004 -0.000132 0.000234 0.000054 0.000096 0Cu 1f+1 0.000189 -0.000003 0.000169 -0.000215 -0.000071 -0.000095 0Cu 1f-1 -0.000537 0.000007 0.000144 -0.000097 0.000079 -0.000034 0Cu 1f+2 0.000084 -0.000005 0.000247 -0.000308 0.000065 -0.000138 0Cu 1f-2 -0.000167 0.000002 0.000270 -0.000258 -0.000159 -0.000093 0Cu 1f+3 -0.000156 0.000001 0.000175 -0.000291 0.000011 -0.000135 0Cu 1f-3 0.000197 0.000003 0.000368 -0.000423 0.000099 -0.000146 1Cu 1s 0.000037 0.000348 0.004040 0.002109 0.000034 -0.001481 1Cu 2s -0.000099 -0.001042 -0.012137 -0.006440 -0.000104 0.004639 1Cu 3s 0.000321 0.002764 0.032192 0.016654 0.000272 -0.011398 1Cu 4s 0.000122 0.002040 0.026977 0.015796 0.000200 -0.010454 1Cu 5s -0.000415 -0.006602 -0.099785 -0.067412 -0.000363 0.043900 1Cu 6s -0.005356 0.000897 -0.035512 -0.060180 -0.001225 0.024896 1Cu 1pz 0.001492 -0.000071 -0.001943 -0.003297 -0.000094 0.000175 1Cu 1px 0.000328 0.000194 0.005756 0.009971 -0.000065 -0.000811 1Cu 1py 0.001835 0.000020 0.000504 0.002652 0.000034 -0.000059 1Cu 2pz -0.004021 0.000197 0.005331 0.009112 0.000267 -0.000468 1Cu 2px -0.000892 -0.000542 -0.015807 -0.027575 0.000181 0.002204 1Cu 2py -0.005019 -0.000060 -0.001428 -0.007388 -0.000095 0.000165 1Cu 3pz -0.001144 -0.000003 0.000747 0.000539 -0.000045 -0.000229 1Cu 3px -0.000201 0.000031 -0.002091 -0.001413 -0.000007 0.000667 1Cu 3py -0.000758 0.000037 0.000132 -0.000017 0.000003 -0.000007 1Cu 1dz2 0.005612 -0.000147 0.049462 0.038744 0.034007 0.015530 1Cu 1dxz -0.006620 -0.000559 0.066352 0.055101 -0.007957 0.021664 1Cu 1dyz 0.000547 0.000071 0.020725 0.015416 0.103013 0.006353 1Cu 1dx2y2 -0.000593 0.001264 -0.092525 -0.078873 0.010297 -0.030466 1Cu 1dxy -0.008319 0.000307 -0.063029 -0.044749 0.040214 -0.018298 1Cu 2dz2 0.003279 -0.000102 0.028559 0.022044 0.018784 0.008794 1Cu 2dxz -0.003831 -0.000357 0.038325 0.031315 -0.004450 0.012309 1Cu 2dyz 0.000345 0.000031 0.011997 0.008860 0.057383 0.003603 1Cu 2dx2y2 -0.000298 0.000785 -0.053488 -0.044751 0.005671 -0.017286 1Cu 2dxy -0.004875 0.000203 -0.036503 -0.025615 0.022403 -0.010424 1Cu 3dz2 0.002649 0.000018 0.019443 0.017184 0.011752 0.007287 1Cu 3dxz -0.003364 -0.000069 0.025638 0.024276 -0.002848 0.009983 1Cu 3dyz 0.000098 0.000045 0.008312 0.006500 0.035539 0.002851 1Cu 3dx2y2 -0.000497 0.000279 -0.035208 -0.034751 0.003567 -0.014111 1Cu 3dxy -0.003814 0.000010 -0.024469 -0.019274 0.013911 -0.007872 1Cu 4pz 0.011602 0.000194 -0.011135 -0.013002 0.000241 0.001903 1Cu 4px 0.002676 0.000304 0.032092 0.037349 -0.000016 -0.006119 1Cu 4py 0.008967 -0.000262 0.001906 0.008336 0.000057 0.000907 1Cu 4dz2 -0.002946 0.000526 -0.003619 -0.005521 0.002352 0.001013 1Cu 4dxz 0.003346 0.000438 0.007750 0.006870 -0.000607 0.003000 1Cu 4dyz -0.006152 0.000958 -0.007293 -0.008113 0.007673 -0.000294 1Cu 4dx2y2 -0.002761 -0.000520 -0.019531 -0.020186 0.001068 -0.005683 1Cu 4dxy -0.001617 0.000432 0.000015 -0.000203 0.003312 -0.005277 1Cu 1f0 0.000096 0.000002 0.000134 0.000233 0.000053 0.000098 1Cu 1f+1 0.000180 0.000004 -0.000167 -0.000211 -0.000072 -0.000097 1Cu 1f-1 -0.000525 -0.000008 -0.000143 -0.000095 0.000078 -0.000033 1Cu 1f+2 0.000089 0.000004 -0.000250 -0.000311 0.000063 -0.000133 1Cu 1f-2 -0.000186 -0.000003 -0.000273 -0.000261 -0.000162 -0.000092 1Cu 1f+3 -0.000154 -0.000002 -0.000173 -0.000286 0.000012 -0.000138 1Cu 1f-3 0.000209 -0.000002 -0.000371 -0.000422 0.000099 -0.000143 2C 1s -0.003310 -0.000910 -0.000106 0.000172 0.000079 0.000094 2C 2s -0.007099 -0.001971 -0.000211 0.000354 0.000172 0.000200 2C 3s 0.012933 0.003362 0.000133 -0.000571 -0.000377 -0.000476 2C 4s 0.004799 0.004111 0.001448 -0.000233 -0.000690 -0.000372 2C 5s 0.030590 0.015797 0.015709 0.017443 0.002765 -0.000169 2C 1pz -0.047770 0.044493 -0.014076 -0.000412 0.046833 0.049018 2C 1px -0.009658 0.033813 0.010601 0.022802 -0.143483 -0.146967 2C 1py -0.029039 -0.098576 -0.000044 0.003302 -0.028919 -0.029486 2C 2pz -0.041128 0.035533 -0.010344 0.001912 0.036422 0.038460 2C 2px -0.008368 0.026234 0.008486 0.016848 -0.111551 -0.113905 2C 2py -0.024966 -0.076415 0.000423 0.003341 -0.022844 -0.023077 2C 3pz -0.012174 0.020671 0.002186 0.002527 0.015911 0.016018 2C 3px -0.002514 0.012995 0.002473 0.010890 -0.049937 -0.052497 2C 3py -0.006319 -0.032042 0.005911 0.004968 -0.009018 -0.009596 2C 1dz2 -0.001971 -0.000528 -0.000438 0.000072 -0.000282 -0.000334 2C 1dxz -0.000874 -0.002188 -0.000090 -0.000053 0.001410 0.001576 2C 1dyz -0.002746 0.000994 -0.000338 0.000655 -0.002392 -0.002408 2C 1dx2y2 0.000825 0.002831 0.000370 0.000458 -0.003143 -0.003235 2C 1dxy -0.000541 0.002303 -0.000596 -0.000554 0.006164 0.006448 2C 2dz2 -0.002866 0.002353 -0.000079 0.000742 -0.001287 -0.001365 2C 2dxz -0.001189 0.000111 -0.000328 0.000188 0.002221 0.002590 2C 2dyz -0.004332 -0.000954 0.000367 0.000630 -0.001221 -0.001065 2C 2dx2y2 0.001089 0.003347 0.000224 -0.000175 -0.001592 -0.001674 2C 2dxy -0.000865 0.001767 -0.000378 0.000285 0.004349 0.004799 2C 1f0 -0.000151 0.000885 -0.000057 -0.000006 -0.000583 -0.000637 2C 1f+1 -0.000356 0.000643 -0.000027 0.000152 0.000441 0.000518 2C 1f-1 -0.000570 -0.000128 -0.000104 0.000008 0.000197 0.000211 2C 1f+2 0.000409 0.000616 -0.000012 0.000012 0.000267 0.000279 2C 1f-2 0.000030 0.000084 0.000108 0.000089 0.000122 0.000186 2C 1f+3 -0.000323 -0.000180 -0.000019 0.000094 -0.000256 -0.000234 2C 1f-3 0.000065 -0.000128 0.000067 -0.000035 -0.000127 -0.000139 3C 1s 0.001018 -0.000912 -0.000111 -0.000284 0.000119 -0.000142 3C 2s 0.002193 -0.001956 -0.000240 -0.000593 0.000247 -0.000295 3C 3s -0.002999 0.002645 0.000159 0.001393 -0.000011 0.000208 3C 4s -0.009065 0.008283 0.001907 -0.001490 -0.002652 0.002034 3C 5s -0.009524 0.009066 0.009198 -0.016377 -0.002579 0.006781 3C 1pz 0.112527 -0.098835 0.002586 -0.012466 -0.046850 0.045302 3C 1px 0.023494 -0.021135 -0.021347 0.018584 0.150198 -0.144684 3C 1py 0.063805 -0.052452 0.005064 0.008806 0.027559 -0.026187 3C 2pz 0.086424 -0.075504 0.002268 -0.011246 -0.037944 0.036299 3C 2px 0.016761 -0.015082 -0.016152 0.012186 0.116786 -0.112403 3C 2py 0.052972 -0.043361 0.002438 0.009192 0.021971 -0.020385 3C 3pz 0.035366 -0.031896 0.006194 -0.006855 -0.016116 0.016545 3C 3px 0.007168 -0.006744 -0.001647 0.005531 0.053252 -0.052147 3C 3py 0.024649 -0.021934 -0.000577 0.007062 0.011267 -0.011654 3C 1dz2 0.002211 -0.001592 -0.000370 0.000596 0.004571 -0.004459 3C 1dxz 0.003108 -0.002632 0.000376 -0.000794 -0.005319 0.005191 3C 1dyz 0.002146 -0.001977 0.000391 0.000277 -0.000588 0.000643 3C 1dx2y2 -0.002390 0.002453 0.000559 -0.000013 -0.003222 0.003181 3C 1dxy 0.000285 -0.000156 0.000533 -0.000022 -0.000239 0.000125 3C 2dz2 0.005357 -0.003912 -0.000409 0.000179 0.003621 -0.003574 3C 2dxz 0.003425 -0.002619 0.000391 -0.000503 -0.004116 0.004147 3C 2dyz -0.000083 -0.000002 -0.000248 0.001014 -0.001023 0.001399 3C 2dx2y2 0.001840 -0.001250 0.000231 0.000735 -0.002181 0.002374 3C 2dxy 0.000914 -0.000624 -0.000384 0.000959 0.001938 -0.002034 3C 1f0 -0.000007 0.000034 0.000101 0.000032 -0.000362 0.000362 3C 1f+1 0.000363 -0.000240 0.000051 0.000016 0.000314 -0.000313 3C 1f-1 -0.001406 0.001015 -0.000023 0.000123 0.000106 -0.000062 3C 1f+2 -0.000108 0.000102 -0.000130 0.000178 -0.000086 0.000147 3C 1f-2 -0.000321 0.000233 0.000148 0.000013 -0.000056 0.000039 3C 1f+3 -0.000403 0.000277 0.000035 -0.000042 -0.000778 0.000788 3C 1f-3 0.000935 -0.000683 -0.000072 0.000158 -0.000266 0.000318 4C 1s 0.003640 0.000327 0.002791 0.001215 0.000069 0.000336 4C 2s 0.008070 0.000738 0.006185 0.002655 0.000147 0.000728 4C 3s -0.015548 -0.001843 -0.014770 -0.005651 0.000454 -0.000591 4C 4s -0.006290 0.000723 0.011656 -0.002143 -0.003881 -0.004924 4C 5s -0.033633 -0.019122 0.021314 -0.004616 -0.001429 0.000052 4C 1pz 0.053384 0.060357 -0.000071 -0.009741 -0.006570 -0.012242 4C 1px 0.009704 0.037031 0.004586 0.004543 0.019647 0.031665 4C 1py 0.037019 -0.087665 0.005244 -0.006268 0.004245 0.005704 4C 2pz 0.034012 0.050994 0.006929 -0.000063 -0.002561 -0.006307 4C 2px 0.003573 0.031363 0.003446 -0.008886 0.005075 0.014504 4C 2py 0.022956 -0.075029 0.007575 -0.006407 0.000796 0.002490 4C 3pz 0.005702 0.014795 0.019852 0.016483 -0.003858 -0.007508 4C 3px -0.002108 0.006146 0.006496 -0.015366 0.009524 0.012021 4C 3py 0.002595 -0.007952 0.014731 0.001092 0.001157 -0.000381 4C 1dz2 -0.000474 0.000289 -0.000235 0.000416 -0.002947 -0.003559 4C 1dxz -0.000677 -0.000068 -0.000978 -0.001186 0.005029 0.006015 4C 1dyz -0.000058 -0.000207 -0.000511 0.000026 -0.000204 -0.000168 4C 1dx2y2 0.000889 0.000705 0.000739 -0.000039 0.000079 0.000160 4C 1dxy 0.000356 0.000230 -0.000390 -0.000863 0.004045 0.004674 4C 2dz2 0.001845 -0.001686 -0.001264 0.002454 -0.003625 -0.004510 4C 2dxz -0.000663 -0.001530 -0.005235 -0.006741 0.006594 0.007487 4C 2dyz 0.003379 0.000821 -0.000316 -0.001127 -0.000809 -0.001024 4C 2dx2y2 0.000372 0.000457 0.004183 0.001517 -0.001198 -0.000732 4C 2dxy 0.000859 0.000790 0.001294 -0.003116 0.006133 0.006694 4C 1f0 -0.000411 0.001231 -0.000147 0.000149 0.001235 0.001141 4C 1f+1 -0.000927 -0.000370 -0.000595 -0.000185 -0.001056 -0.000904 4C 1f-1 0.000468 0.000181 -0.000012 0.000117 0.000441 0.000379 4C 1f+2 0.000590 0.001789 0.000300 0.000177 -0.000795 -0.000843 4C 1f-2 0.000150 0.001725 -0.000081 -0.000212 -0.001535 -0.001371 4C 1f+3 0.000309 -0.001808 0.000115 0.000084 -0.001215 -0.001266 4C 1f-3 -0.000846 0.001024 -0.000519 0.000230 -0.000195 -0.000302 5C 1s -0.000056 0.000361 0.002811 -0.001758 -0.000039 -0.000461 5C 2s -0.000114 0.000784 0.006217 -0.003838 -0.000088 -0.001007 5C 3s 0.000184 -0.001374 -0.014472 0.007608 0.000326 0.001717 5C 4s 0.000852 -0.001678 0.009487 0.005973 -0.000277 0.002131 5C 5s 0.012336 -0.008991 0.009119 0.004781 0.002560 -0.003010 5C 1pz 0.126107 -0.089535 0.004967 0.004083 0.006667 -0.009243 5C 1px 0.023015 -0.015255 -0.006063 0.009996 -0.021405 0.032604 5C 1py 0.089580 -0.068257 -0.002783 -0.012445 -0.003304 0.003825 5C 2pz 0.104588 -0.075646 0.008189 0.003518 0.000823 -0.003805 5C 2px 0.017916 -0.012177 -0.000554 -0.005304 -0.006159 0.016094 5C 2py 0.077409 -0.059556 -0.007708 -0.008043 0.000942 0.000791 5C 3pz 0.016268 -0.007446 0.003895 -0.002339 0.001942 -0.001033 5C 3px 0.003839 0.000232 -0.001175 -0.014271 -0.011762 0.016044 5C 3py 0.021264 -0.017651 -0.010618 0.004648 -0.000392 -0.002870 5C 1dz2 0.001590 -0.000628 -0.000368 0.000464 0.002083 -0.002221 5C 1dxz 0.000928 -0.000497 -0.000135 -0.000432 -0.002784 0.003053 5C 1dyz -0.000591 0.000151 0.000588 -0.000659 -0.002472 0.002721 5C 1dx2y2 0.000694 0.000022 0.001291 -0.000762 -0.003448 0.003735 5C 1dxy 0.000092 0.000039 -0.000319 0.001021 0.004934 -0.005629 5C 2dz2 0.001087 0.000175 -0.003717 0.002630 0.003785 -0.003785 5C 2dxz 0.001542 -0.000994 -0.001724 -0.001767 -0.004393 0.004592 5C 2dyz -0.000387 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-0.000029 32O 1dxz 0.000143 0.000002 0.000258 0.000257 0.000024 0.000051 32O 1dyz -0.000087 0.000026 0.001186 0.001216 0.000000 0.000146 32O 1dx2y2 -0.000005 -0.000002 -0.000422 -0.000453 0.000014 -0.000159 32O 1dxy -0.000107 -0.000059 -0.003230 -0.003307 0.000014 -0.000405 32O 2dz2 -0.000523 -0.000002 -0.001774 -0.002058 -0.000009 -0.000685 32O 2dxz 0.000332 0.000014 -0.000341 -0.000576 0.000074 -0.000025 32O 2dyz -0.000498 0.000078 0.004548 0.004594 0.000030 0.000477 32O 2dx2y2 -0.000126 -0.000041 -0.003177 -0.003035 0.000072 -0.001092 32O 2dxy -0.000322 -0.000251 -0.011921 -0.012064 0.000071 -0.001285 32O 1f0 -0.000033 0.000027 0.001122 0.001135 -0.000024 0.000046 32O 1f+1 -0.000059 -0.000016 -0.000652 -0.000658 -0.000012 -0.000009 32O 1f-1 -0.000022 0.000023 0.001223 0.001239 -0.000028 0.000171 32O 1f+2 0.000002 -0.000017 -0.000734 -0.000765 0.000002 -0.000056 32O 1f-2 0.000073 0.000004 0.000204 0.000205 0.000035 0.000069 32O 1f+3 -0.000041 -0.000010 -0.000693 -0.000754 -0.000003 -0.000154 32O 1f-3 -0.000066 -0.000032 -0.001579 -0.001616 -0.000016 -0.000165 33O 1s 0.000130 -0.000039 -0.003416 0.002515 -0.001720 -0.000169 33O 2s 0.000357 -0.000125 -0.008296 0.006113 -0.004216 -0.000499 33O 3s -0.001587 0.000664 0.014370 -0.010666 0.007484 0.002007 33O 4s 0.003736 -0.001926 0.012955 -0.009419 0.007464 -0.001511 33O 5s -0.005614 0.001627 0.004572 0.006700 0.003225 -0.008132 33O 1pz 0.001360 -0.037995 -0.004640 0.010160 0.022332 0.028730 33O 1px 0.036814 -0.028741 0.005912 -0.003606 -0.027411 -0.044378 33O 1py 0.016435 0.066315 -0.003118 0.003614 -0.001147 -0.001960 33O 2pz 0.003314 -0.032582 -0.004681 0.009360 0.017348 0.022533 33O 2px 0.028899 -0.023694 0.006117 -0.004696 -0.022377 -0.035796 33O 2py 0.014273 0.055376 -0.001760 0.001945 -0.001150 -0.001466 33O 3pz 0.004624 -0.016200 -0.010380 0.013077 0.004261 0.004907 33O 3px 0.015272 -0.013441 0.014447 -0.012412 -0.011364 -0.016991 33O 3py 0.009823 0.032265 -0.007453 0.008449 -0.004294 -0.005234 33O 1dz2 0.000731 -0.001282 -0.000041 0.000018 -0.000178 -0.000154 33O 1dxz 0.000413 0.000325 0.000261 -0.000297 -0.000726 -0.001067 33O 1dyz 0.000430 0.001107 -0.000129 -0.000018 -0.000299 -0.000183 33O 1dx2y2 -0.000888 0.000521 -0.000074 0.000166 0.000513 0.000799 33O 1dxy -0.000426 -0.001503 0.000115 -0.000029 -0.000078 -0.000064 33O 2dz2 0.001922 -0.003512 0.000165 0.000102 -0.001348 -0.001130 33O 2dxz 0.000144 0.001508 0.001590 -0.002301 -0.001357 -0.001792 33O 2dyz 0.000189 0.003030 -0.000070 -0.000137 -0.001698 -0.001352 33O 2dx2y2 -0.002185 0.001829 -0.001480 0.001536 0.001634 0.001929 33O 2dxy -0.002082 -0.004326 -0.000071 -0.000237 0.000061 0.000140 33O 1f0 0.000340 -0.000722 0.000002 -0.000039 -0.000102 -0.000159 33O 1f+1 -0.000293 0.000811 -0.000008 -0.000022 -0.000069 -0.000183 33O 1f-1 0.000272 0.000213 -0.000194 0.000148 0.000096 -0.000085 33O 1f+2 -0.000417 -0.000180 0.000023 0.000063 0.000220 0.000400 33O 1f-2 -0.000213 -0.000966 0.000079 0.000008 0.000082 -0.000009 33O 1f+3 -0.000348 0.000131 -0.000036 0.000096 0.000171 0.000162 33O 1f-3 -0.000208 -0.000729 -0.000017 -0.000002 -0.000004 -0.000073 34O 1s 0.000275 -0.000055 -0.003896 -0.003124 -0.001687 0.000014 34O 2s 0.000638 -0.000161 -0.009446 -0.007563 -0.004142 0.000131 34O 3s -0.000605 0.000720 0.016092 0.012701 0.007375 -0.001432 34O 4s -0.003507 -0.002143 0.015692 0.013724 0.007292 0.002485 34O 5s -0.003529 -0.000266 0.006358 -0.006222 0.004575 0.006825 34O 1pz 0.098788 0.067360 -0.003058 -0.003211 -0.005800 0.007922 34O 1px 0.023026 0.015653 -0.009505 -0.012680 0.035466 -0.050483 34O 1py 0.068440 0.045002 0.004025 0.004295 -0.006694 0.003469 34O 2pz 0.082323 0.056186 -0.002322 -0.002254 -0.004951 0.006322 34O 2px 0.017874 0.012038 -0.009502 -0.012253 0.028870 -0.040699 34O 2py 0.058098 0.038527 0.002569 0.002591 -0.004715 0.002236 34O 3pz 0.049282 0.033164 -0.000289 0.000358 -0.005781 0.006870 34O 3px 0.012957 0.007175 -0.013920 -0.013560 0.012430 -0.015397 34O 3py 0.029806 0.019310 0.009076 0.009149 0.001528 -0.003447 34O 1dz2 -0.000416 -0.000227 0.000246 0.000251 -0.000338 0.000582 34O 1dxz 0.002524 0.001817 -0.000083 0.000053 -0.000266 0.000303 34O 1dyz -0.000510 -0.000385 0.000005 -0.000038 0.000311 -0.000204 34O 1dx2y2 0.000895 0.000686 -0.000246 -0.000411 0.000843 -0.001141 34O 1dxy 0.001775 0.001264 0.000214 0.000024 -0.000028 0.000111 34O 2dz2 -0.002098 -0.000981 0.001044 0.001227 -0.000533 0.000894 34O 2dxz 0.007206 0.005203 0.000436 0.000493 -0.001160 0.001163 34O 2dyz -0.001316 -0.001158 0.000023 -0.000321 0.001276 -0.000985 34O 2dx2y2 0.001732 0.001523 -0.002050 -0.002545 0.002334 -0.002445 34O 2dxy 0.005656 0.003982 0.000221 0.000467 0.001081 -0.000746 34O 1f0 -0.001112 -0.000794 0.000061 0.000014 0.000022 -0.000113 34O 1f+1 -0.000139 -0.000090 0.000053 0.000097 -0.000213 0.000263 34O 1f-1 -0.000589 -0.000413 -0.000018 0.000021 0.000010 -0.000035 34O 1f+2 0.001290 0.000905 0.000091 0.000160 -0.000192 0.000075 34O 1f-2 -0.000823 -0.000589 0.000173 0.000083 -0.000005 -0.000121 34O 1f+3 -0.000869 -0.000620 -0.000075 0.000084 -0.000216 0.000367 34O 1f-3 -0.000954 -0.000678 -0.000060 -0.000015 0.000061 -0.000170 35O 1s 0.000103 0.000038 -0.001569 0.000318 0.001693 0.000722 35O 2s 0.000278 0.000071 -0.003823 0.000731 0.004134 0.001823 35O 3s -0.001180 0.000274 0.007024 -0.000431 -0.007027 -0.003847 35O 4s 0.002625 -0.002135 0.004168 -0.004290 -0.008845 -0.002421 35O 5s -0.007659 0.001289 -0.001772 -0.011122 -0.007133 -0.000264 35O 1pz 0.023539 -0.039180 0.012109 -0.016496 -0.001919 0.000527 35O 1px -0.032563 -0.022563 -0.004783 0.012465 -0.033104 -0.045970 35O 1py 0.002039 0.067482 0.003348 -0.005068 -0.009291 -0.014529 35O 2pz 0.020285 -0.033374 0.010222 -0.012951 -0.001181 0.000463 35O 2px -0.025297 -0.019644 -0.005037 0.008985 -0.027647 -0.037825 35O 2py 0.002805 0.056250 0.002898 -0.004011 -0.007951 -0.012367 35O 3pz 0.012898 -0.016318 0.002861 -0.010233 0.004755 0.008075 35O 3px -0.017517 -0.010189 -0.018162 -0.006465 -0.014255 -0.016752 35O 3py 0.001455 0.032895 -0.007909 -0.010896 0.000484 0.000237 35O 1dz2 0.000473 -0.000176 0.000046 -0.000042 0.000574 0.000688 35O 1dxz 0.000799 -0.001143 0.000151 -0.000275 0.000013 -0.000012 35O 1dyz 0.000447 -0.000292 0.000046 -0.000113 0.000285 0.000180 35O 1dx2y2 -0.000865 -0.001389 -0.000065 0.000260 -0.000579 -0.000773 35O 1dxy -0.000076 0.001475 -0.000045 -0.000059 -0.000322 -0.000574 35O 2dz2 0.000570 -0.000181 0.000193 0.000266 0.001796 0.001591 35O 2dxz 0.002804 -0.003339 0.000662 -0.000908 0.000811 0.000564 35O 2dyz 0.000077 -0.001239 -0.000044 -0.000277 0.001583 0.001156 35O 2dx2y2 -0.002379 -0.003839 -0.000767 0.000181 -0.001800 -0.001834 35O 2dxy -0.000208 0.004266 -0.000520 -0.000836 -0.000639 -0.000946 35O 1f0 -0.000318 0.000317 -0.000040 0.000089 -0.000039 0.000043 35O 1f+1 0.000347 -0.000185 0.000003 -0.000103 0.000212 0.000298 35O 1f-1 0.000216 -0.000449 -0.000026 -0.000136 -0.000017 0.000186 35O 1f+2 0.000220 -0.000717 0.000097 0.000007 0.000019 -0.000129 35O 1f-2 0.000359 -0.000343 -0.000014 -0.000161 -0.000024 -0.000010 35O 1f+3 0.000449 0.001213 0.000060 -0.000116 0.000146 0.000146 35O 1f-3 0.000215 -0.000363 0.000037 -0.000026 0.000262 0.000344 72 73 74 75 76 77 -0.38789 -0.38743 -0.38337 -0.38082 -0.36831 -0.36798 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000825 -0.000050 -0.000014 -0.000026 0.000030 -0.000015 0Cu 2s 0.002503 0.000145 0.000033 0.000071 -0.000088 0.000051 0Cu 3s -0.006534 -0.000400 -0.000131 -0.000222 0.000250 -0.000106 0Cu 4s -0.005943 -0.000296 -0.000031 -0.000096 0.000216 -0.000195 0Cu 5s 0.028886 0.001291 -0.000384 0.000045 -0.000168 0.000585 0Cu 6s -0.004137 0.000930 0.000646 0.000263 0.002749 -0.003393 0Cu 1pz -0.000832 0.005031 -0.000099 0.000220 -0.004208 -0.004766 0Cu 1px 0.001533 0.001740 -0.000036 0.000116 -0.002503 -0.000440 0Cu 1py -0.004970 -0.000334 0.000158 -0.000019 0.004550 -0.004667 0Cu 2pz 0.002302 -0.014019 0.000277 -0.000615 0.011565 0.013099 0Cu 2px -0.004256 -0.004849 0.000098 -0.000325 0.006884 0.001212 0Cu 2py 0.013854 0.000928 -0.000436 0.000048 -0.012511 0.012830 0Cu 3pz 0.000154 -0.000093 0.000019 -0.000013 0.001742 0.001925 0Cu 3px -0.000174 -0.000031 0.000036 0.000008 0.000976 0.000165 0Cu 3py 0.000052 0.000025 -0.000029 0.000047 -0.001821 0.001911 0Cu 1dz2 -0.009294 -0.015601 -0.016273 -0.172089 -0.012000 -0.040785 0Cu 1dxz -0.027172 0.034662 -0.055727 -0.015079 0.036346 0.023272 0Cu 1dyz 0.016121 0.024138 0.237723 -0.230416 0.016398 0.002323 0Cu 1dx2y2 0.041833 0.017855 -0.040226 -0.078686 0.027125 -0.018234 0Cu 1dxy -0.033016 0.006082 0.067819 -0.110579 -0.027462 0.038346 0Cu 2dz2 -0.005365 -0.009093 -0.010062 -0.096574 -0.006835 -0.023105 0Cu 2dxz -0.015600 0.019978 -0.031490 -0.008756 0.020694 0.013119 0Cu 2dyz 0.009188 0.013717 0.133029 -0.127927 0.009249 0.001341 0Cu 2dx2y2 0.024046 0.010252 -0.023126 -0.044263 0.015367 -0.010415 0Cu 2dxy -0.019069 0.003428 0.037798 -0.061668 -0.015460 0.021737 0Cu 3dz2 -0.003209 -0.006432 -0.010356 -0.060837 -0.004718 -0.015334 0Cu 3dxz -0.009999 0.013509 -0.021053 -0.006438 0.013596 0.009472 0Cu 3dyz 0.006110 0.007996 0.080758 -0.074908 0.006380 0.000835 0Cu 3dx2y2 0.015412 0.006707 -0.016906 -0.028541 0.010405 -0.006433 0Cu 3dxy -0.012998 0.001774 0.021773 -0.037092 -0.011191 0.014986 0Cu 4pz -0.003454 0.019346 -0.000496 0.001183 -0.026796 -0.027922 0Cu 4px 0.004088 0.006597 -0.000309 0.000317 -0.015122 -0.002211 0Cu 4py -0.019094 -0.000987 0.000477 -0.000348 0.026677 -0.029694 0Cu 4dz2 -0.000573 -0.001171 -0.005930 -0.000015 -0.001591 -0.004486 0Cu 4dxz -0.000325 0.005118 -0.002304 -0.000660 0.001274 0.001896 0Cu 4dyz 0.001320 0.008808 -0.005034 0.009237 -0.003600 -0.003219 0Cu 4dx2y2 0.000179 0.002837 -0.002977 0.000186 0.003287 -0.002699 0Cu 4dxy -0.012928 0.002876 -0.003250 0.002816 -0.001861 -0.000962 0Cu 1f0 -0.000075 -0.000042 -0.000005 -0.000071 -0.000390 0.000041 0Cu 1f+1 -0.000037 0.000108 -0.000006 0.000099 -0.000177 -0.000122 0Cu 1f-1 -0.000179 0.000152 0.000081 -0.000053 0.000047 0.000458 0Cu 1f+2 -0.000037 -0.000248 0.000050 -0.000047 -0.000315 0.000003 0Cu 1f-2 -0.000176 -0.000067 -0.000112 0.000132 -0.000077 0.000192 0Cu 1f+3 0.000053 0.000131 -0.000042 -0.000037 0.000086 0.000084 0Cu 1f-3 -0.000104 0.000001 0.000047 -0.000110 0.000085 -0.000186 1Cu 1s -0.000809 -0.000024 -0.000029 -0.000014 -0.000010 0.000007 1Cu 2s 0.002454 0.000063 0.000083 0.000030 0.000026 -0.000028 1Cu 3s -0.006411 -0.000203 -0.000242 -0.000140 -0.000094 0.000050 1Cu 4s -0.005835 -0.000110 -0.000142 0.000006 -0.000074 0.000140 1Cu 5s 0.028475 0.000426 0.000030 -0.000351 -0.000379 -0.000372 1Cu 6s -0.004428 0.000678 0.000830 0.000070 -0.002686 0.003358 1Cu 1pz 0.000799 -0.004983 0.000087 -0.000224 -0.004190 -0.004798 1Cu 1px -0.001526 -0.001747 0.000029 -0.000124 -0.002521 -0.000443 1Cu 1py 0.004938 0.000370 -0.000181 0.000039 0.004558 -0.004664 1Cu 2pz -0.002211 0.013887 -0.000242 0.000628 0.011516 0.013190 1Cu 2px 0.004237 0.004869 -0.000079 0.000347 0.006932 0.001221 1Cu 2py -0.013765 -0.001028 0.000500 -0.000102 -0.012534 0.012823 1Cu 3pz -0.000146 0.000093 -0.000022 0.000014 0.001737 0.001927 1Cu 3px 0.000169 0.000015 -0.000027 -0.000017 0.000983 0.000163 1Cu 3py -0.000046 -0.000027 0.000034 -0.000052 -0.001826 0.001905 1Cu 1dz2 -0.008786 -0.015963 -0.016337 -0.172855 0.012305 0.040494 1Cu 1dxz -0.027720 0.034011 -0.055868 -0.015635 -0.036712 -0.023074 1Cu 1dyz 0.017245 0.024576 0.239474 -0.230891 -0.015445 -0.002806 1Cu 1dx2y2 0.042202 0.018706 -0.041021 -0.078609 -0.026694 0.018084 1Cu 1dxy -0.032212 0.006919 0.068015 -0.110685 0.027933 -0.038464 1Cu 2dz2 -0.005086 -0.009301 -0.010115 -0.096995 0.007002 0.022943 1Cu 2dxz -0.015909 0.019604 -0.031575 -0.009066 -0.020902 -0.013008 1Cu 2dyz 0.009809 0.013959 0.134015 -0.128186 -0.008721 -0.001607 1Cu 2dx2y2 0.024254 0.010733 -0.023582 -0.044218 -0.015121 0.010331 1Cu 2dxy -0.018614 0.003903 0.037906 -0.061725 0.015722 -0.021801 1Cu 3dz2 -0.003028 -0.006619 -0.010395 -0.061098 0.004814 0.015227 1Cu 3dxz -0.010235 0.013240 -0.021116 -0.006631 -0.013741 -0.009379 1Cu 3dyz 0.006509 0.008125 0.081405 -0.075091 -0.006076 -0.001008 1Cu 3dx2y2 0.015566 0.007093 -0.017211 -0.028499 -0.010254 0.006369 1Cu 3dxy -0.012706 0.002109 0.021829 -0.037129 0.011366 -0.015026 1Cu 4pz 0.003290 -0.019226 0.000499 -0.001200 -0.026761 -0.028022 1Cu 4px -0.004073 -0.006545 0.000237 -0.000266 -0.015206 -0.002225 1Cu 4py 0.018985 0.001100 -0.000585 0.000450 0.026729 -0.029623 1Cu 4dz2 -0.000620 -0.001171 -0.005995 -0.000224 0.001519 0.004463 1Cu 4dxz -0.000278 0.005088 -0.002293 -0.000774 -0.001259 -0.001921 1Cu 4dyz 0.001283 0.008869 -0.005014 0.008825 0.003566 0.003309 1Cu 4dx2y2 0.000265 0.002842 -0.003117 0.000294 -0.003347 0.002702 1Cu 4dxy -0.012896 0.002881 -0.003342 0.002756 0.001832 0.001031 1Cu 1f0 0.000074 0.000040 0.000005 0.000071 -0.000393 0.000043 1Cu 1f+1 0.000037 -0.000106 0.000006 -0.000100 -0.000178 -0.000121 1Cu 1f-1 0.000178 -0.000149 -0.000082 0.000052 0.000048 0.000456 1Cu 1f+2 0.000041 0.000249 -0.000049 0.000045 -0.000319 0.000006 1Cu 1f-2 0.000174 0.000068 0.000111 -0.000132 -0.000077 0.000193 1Cu 1f+3 -0.000052 -0.000128 0.000042 0.000037 0.000087 0.000083 1Cu 1f-3 0.000107 0.000005 -0.000047 0.000109 0.000086 -0.000186 2C 1s -0.000098 0.000028 -0.000319 0.001408 -0.000720 -0.000729 2C 2s -0.000216 0.000052 -0.000752 0.003149 -0.001592 -0.001661 2C 3s 0.000553 -0.000238 0.001015 -0.004562 0.002104 0.001301 2C 4s 0.000004 -0.000095 0.002523 -0.011636 0.007802 0.013518 2C 5s -0.001470 -0.003462 -0.003363 -0.047450 0.022989 -0.041006 2C 1pz -0.038447 0.052720 -0.011458 -0.085605 0.084884 0.017429 2C 1px 0.124486 -0.149877 -0.027567 -0.041851 0.058098 -0.004896 2C 1py 0.027690 -0.029015 0.117113 0.040063 -0.146415 0.050025 2C 2pz -0.030636 0.041003 -0.008057 -0.070147 0.068554 0.018155 2C 2px 0.096493 -0.115935 -0.021210 -0.032563 0.045437 -0.002841 2C 2py 0.021495 -0.022518 0.091261 0.027531 -0.112133 0.041745 2C 3pz -0.011333 0.016660 -0.008983 -0.040164 0.038588 -0.002742 2C 3px 0.041527 -0.052926 -0.009606 -0.019669 0.023372 -0.003978 2C 3py 0.007867 -0.011274 0.038005 0.016040 -0.052354 0.009769 2C 1dz2 0.000470 -0.000339 0.003635 -0.000337 -0.004113 0.002169 2C 1dxz -0.001343 0.001817 0.004023 0.001609 -0.005769 0.001836 2C 1dyz 0.002206 -0.002343 -0.000794 -0.004714 0.005404 0.000652 2C 1dx2y2 0.002695 -0.003350 -0.002471 -0.000510 0.002269 -0.001052 2C 1dxy -0.005584 0.006747 -0.002238 -0.002141 0.004298 -0.000582 2C 2dz2 0.001539 -0.001682 0.004034 -0.000280 -0.005467 0.003434 2C 2dxz -0.002671 0.003326 0.003667 0.000536 -0.005001 0.002140 2C 2dyz 0.000974 -0.001243 -0.001496 -0.004171 0.006365 0.001766 2C 2dx2y2 0.001438 -0.001940 -0.001146 0.001604 -0.001287 -0.001001 2C 2dxy -0.004628 0.005633 -0.001910 -0.001141 0.003066 -0.000180 2C 1f0 0.000639 -0.000787 0.000330 -0.000033 -0.000698 0.000327 2C 1f+1 -0.000505 0.000655 0.000033 -0.000498 0.000262 0.000319 2C 1f-1 -0.000145 0.000222 0.000444 -0.000279 -0.000155 0.000616 2C 1f+2 -0.000302 0.000335 0.000152 0.000632 -0.001055 -0.000205 2C 1f-2 -0.000242 0.000313 0.000150 0.000131 -0.000303 0.000151 2C 1f+3 0.000178 -0.000186 0.000199 -0.000150 -0.000025 0.000158 2C 1f-3 0.000125 -0.000162 -0.000339 -0.000305 0.000767 -0.000067 3C 1s -0.000134 -0.000049 0.000331 -0.001403 -0.000707 0.000716 3C 2s -0.000286 -0.000088 0.000789 -0.003115 -0.001611 0.001551 3C 3s 0.000207 -0.000177 -0.001299 0.004075 0.001138 -0.001634 3C 4s 0.002000 0.001936 -0.001060 0.013728 0.013683 -0.009998 3C 5s -0.003107 0.006703 -0.007944 0.041517 -0.036330 -0.009687 3C 1pz 0.045591 0.038501 -0.115438 -0.042962 0.048387 0.146558 3C 1px -0.148911 -0.125014 -0.026321 -0.002972 0.017749 0.029021 3C 1py -0.029721 -0.019803 -0.017720 -0.094057 -0.013858 0.097324 3C 2pz 0.036246 0.031003 -0.089598 -0.029266 0.040241 0.111718 3C 2px -0.115457 -0.097281 -0.020368 0.000372 0.015377 0.020684 3C 2py -0.023001 -0.015756 -0.013221 -0.077179 -0.015515 0.078319 3C 3pz 0.015744 0.013501 -0.038724 -0.016963 0.010883 0.052479 3C 3px -0.053617 -0.041046 -0.008120 -0.002645 0.001873 0.012526 3C 3py -0.010834 -0.008889 -0.008034 -0.043617 0.002499 0.041119 3C 1dz2 -0.004661 -0.003900 0.000562 -0.000717 -0.000497 -0.000682 3C 1dxz 0.005386 0.004573 -0.002837 -0.000290 0.001173 0.002704 3C 1dyz 0.000570 0.000737 -0.002064 -0.004948 -0.000028 0.006952 3C 1dx2y2 0.003386 0.002895 0.005153 0.001164 -0.002705 -0.006812 3C 1dxy -0.000035 0.000084 0.000912 -0.001781 -0.000931 0.000636 3C 2dz2 -0.004135 -0.003532 0.000983 0.000769 -0.001094 -0.003240 3C 2dxz 0.004809 0.003983 -0.001882 0.001202 0.001407 0.000087 3C 2dyz 0.001463 0.001415 -0.002255 -0.004538 -0.001346 0.007275 3C 2dx2y2 0.002917 0.002584 0.004591 -0.000931 -0.003688 -0.005321 3C 2dxy -0.002633 -0.002296 0.000935 -0.001906 -0.001724 0.000569 3C 1f0 0.000371 0.000331 0.000324 -0.000086 -0.000358 -0.000291 3C 1f+1 -0.000341 -0.000278 0.000391 0.000142 -0.000161 -0.000705 3C 1f-1 -0.000044 -0.000014 -0.000201 -0.000339 0.000082 0.000960 3C 1f+2 0.000224 0.000223 0.000259 -0.000024 -0.000365 -0.000230 3C 1f-2 -0.000027 -0.000008 -0.000034 -0.000638 -0.000305 0.000785 3C 1f+3 0.000959 0.000803 -0.000270 0.000322 0.000431 0.000047 3C 1f-3 0.000403 0.000387 0.000057 -0.000542 -0.000350 0.000217 4C 1s -0.000610 -0.000608 -0.007407 0.010195 -0.000546 -0.002678 4C 2s -0.001333 -0.001348 -0.016354 0.022509 -0.001225 -0.005982 4C 3s 0.001507 0.003819 0.029378 -0.040326 0.002632 0.012643 4C 4s 0.006995 -0.004927 0.035158 -0.048309 -0.000595 -0.002919 4C 5s 0.003635 -0.007997 0.024137 0.002240 -0.017507 0.038052 4C 1pz 0.010770 -0.016783 -0.016966 0.032759 -0.041069 -0.019964 4C 1px -0.037382 0.045640 0.000399 0.010373 -0.024894 0.000424 4C 1py -0.009044 0.007977 -0.029169 0.013070 0.060064 -0.035025 4C 2pz 0.006309 -0.010598 -0.011809 0.020849 -0.030519 -0.009038 4C 2px -0.021192 0.024491 -0.000013 0.006654 -0.018620 0.003306 4C 2py -0.005476 0.003209 -0.020325 0.008798 0.048704 -0.022898 4C 3pz 0.003770 -0.010436 0.004330 -0.028619 -0.000799 -0.016997 4C 3px -0.001597 0.001430 0.002907 -0.002459 -0.006852 0.001068 4C 3py 0.002718 -0.005492 -0.007158 -0.028430 0.034329 -0.015945 4C 1dz2 0.003452 -0.003931 0.005880 -0.001305 -0.006155 0.003423 4C 1dxz -0.005397 0.007235 0.003829 -0.001299 -0.003151 0.002943 4C 1dyz 0.000438 0.000165 0.000529 -0.004843 0.004144 0.001147 4C 1dx2y2 -0.000102 0.000121 -0.000854 0.005601 -0.004940 -0.001552 4C 1dxy -0.004873 0.005049 -0.000447 0.000952 -0.000141 -0.001063 4C 2dz2 0.005022 -0.005164 0.012932 0.001525 -0.014376 0.004381 4C 2dxz -0.007130 0.010348 0.008410 -0.000388 -0.007604 0.005636 4C 2dyz 0.001785 -0.000550 -0.001886 -0.007268 0.007394 -0.001568 4C 2dx2y2 0.000645 -0.001595 -0.000110 0.009983 -0.009183 -0.002948 4C 2dxy -0.007670 0.006781 -0.001491 0.001821 0.000385 -0.003262 4C 1f0 -0.001055 0.001203 -0.000835 -0.000730 0.001587 0.000026 4C 1f+1 0.000857 -0.000793 -0.000858 -0.000875 0.002213 0.000503 4C 1f-1 -0.000164 0.000310 -0.000027 0.000360 -0.000411 0.000110 4C 1f+2 0.000901 -0.001108 -0.000352 -0.000258 -0.000081 -0.000584 4C 1f-2 0.000948 -0.001345 0.000565 0.000502 -0.001781 0.000286 4C 1f+3 0.001078 -0.001594 -0.000799 -0.000480 0.002046 -0.000784 4C 1f-3 0.000487 -0.000498 0.001173 0.000491 -0.002193 0.001202 5C 1s -0.000213 0.000563 0.007417 -0.010183 -0.002662 0.000622 5C 2s -0.000463 0.001246 0.016373 -0.022491 -0.005951 0.001390 5C 3s 0.000735 -0.002827 -0.029449 0.040428 0.012777 -0.002509 5C 4s 0.000502 0.000601 -0.035371 0.047034 -0.003601 -0.000792 5C 5s -0.004273 0.005246 -0.016483 0.001533 0.035996 0.007880 5C 1pz -0.014504 -0.011385 0.027381 -0.011366 -0.032367 -0.060735 5C 1px 0.044061 0.039438 0.009584 -0.008092 -0.014342 -0.010309 5C 1py 0.008680 0.005616 -0.016210 0.033766 0.018066 -0.046012 5C 2pz -0.007345 -0.005157 0.019186 -0.006657 -0.021435 -0.050033 5C 2px 0.024228 0.022588 0.006538 -0.005635 -0.009395 -0.008527 5C 2py 0.003986 0.001375 -0.011980 0.019725 0.006860 -0.032566 5C 3pz -0.002643 0.005074 0.005592 0.024837 -0.013228 -0.031377 5C 3px 0.002204 0.004704 -0.000509 0.014387 -0.007248 -0.010573 5C 3py 0.003211 -0.008742 0.009217 -0.025122 0.012622 -0.007087 5C 1dz2 -0.002324 -0.002439 0.002485 0.003131 -0.000461 -0.006732 5C 1dxz 0.003316 0.003137 -0.001115 0.004236 0.001302 -0.002694 5C 1dyz 0.003114 0.002789 -0.000457 -0.003516 -0.000094 0.004054 5C 1dx2y2 0.004326 0.003919 0.005924 -0.002845 -0.004320 -0.004483 5C 1dxy -0.006720 -0.004960 0.002705 -0.003084 -0.002009 0.000199 5C 2dz2 -0.003855 -0.004858 0.006268 0.007927 0.000740 -0.013888 5C 2dxz 0.005144 0.004734 -0.001317 0.006620 0.001703 -0.003847 5C 2dyz 0.004406 0.003690 -0.003727 -0.005576 0.003461 0.008293 5C 2dx2y2 0.006185 0.006577 0.012846 -0.001556 -0.007065 -0.011173 5C 2dxy -0.009060 -0.006105 0.004684 -0.002868 -0.001911 -0.001114 5C 1f0 0.000904 0.000585 -0.000664 -0.000053 0.000698 0.000877 5C 1f+1 -0.000534 -0.000420 -0.001178 -0.000605 0.001149 0.002520 5C 1f-1 -0.000563 -0.000398 0.000390 0.000399 0.000009 0.000010 5C 1f+2 -0.001496 -0.001256 0.000811 0.000697 -0.000494 -0.002226 5C 1f-2 0.000233 0.000136 0.000219 0.000197 -0.000518 -0.000181 5C 1f+3 -0.001299 -0.001408 0.000273 0.000162 0.000637 -0.000662 5C 1f-3 -0.001294 -0.001048 -0.000935 -0.000978 -0.000213 0.002529 6C 1s -0.000231 0.000549 0.007411 -0.010170 0.002725 -0.000640 6C 2s -0.000503 0.001217 0.016361 -0.022461 0.006090 -0.001429 6C 3s 0.000777 -0.002810 -0.029458 0.040342 -0.013023 0.002520 6C 4s 0.000724 0.000819 -0.035193 0.047135 0.003320 0.001199 6C 5s -0.003776 0.005260 -0.016455 0.001396 -0.036209 -0.007762 6C 1pz 0.014570 0.011480 -0.027396 0.011288 -0.032624 -0.060678 6C 1px -0.044693 -0.040231 -0.009420 0.008202 -0.014202 -0.010022 6C 1py -0.008917 -0.005879 0.016207 -0.033643 0.018369 -0.046015 6C 2pz 0.007275 0.005141 -0.019229 0.006631 -0.021639 -0.049973 6C 2px -0.024426 -0.022925 -0.006376 0.005752 -0.009212 -0.008367 6C 2py -0.004059 -0.001527 0.011994 -0.019706 0.007065 -0.032605 6C 3pz 0.002648 -0.004878 -0.005571 -0.024839 -0.013333 -0.031413 6C 3px -0.002435 -0.004917 0.000614 -0.014146 -0.007226 -0.010556 6C 3py -0.003436 0.008544 -0.009216 0.025123 0.012791 -0.006944 6C 1dz2 -0.002347 -0.002482 0.002471 0.003143 0.000454 0.006727 6C 1dxz 0.003402 0.003227 -0.001084 0.004199 -0.001330 0.002701 6C 1dyz 0.003162 0.002854 -0.000474 -0.003522 0.000102 -0.004070 6C 1dx2y2 0.004430 0.004021 0.005904 -0.002855 0.004343 0.004450 6C 1dxy -0.006838 -0.005091 0.002763 -0.003066 0.002061 -0.000169 6C 2dz2 -0.003862 -0.004961 0.006233 0.007935 -0.000764 0.013841 6C 2dxz 0.005266 0.004874 -0.001245 0.006572 -0.001749 0.003898 6C 2dyz 0.004456 0.003799 -0.003790 -0.005625 -0.003472 -0.008363 6C 2dx2y2 0.006346 0.006648 0.012814 -0.001615 0.007108 0.011132 6C 2dxy -0.009168 -0.006251 0.004842 -0.002830 0.002031 0.001187 6C 1f0 -0.000909 -0.000597 0.000674 0.000052 0.000710 0.000880 6C 1f+1 0.000557 0.000434 0.001168 0.000605 0.001144 0.002512 6C 1f-1 0.000581 0.000419 -0.000394 -0.000396 0.000011 0.000013 6C 1f+2 0.001523 0.001291 -0.000822 -0.000701 -0.000499 -0.002234 6C 1f-2 -0.000250 -0.000149 -0.000225 -0.000206 -0.000526 -0.000199 6C 1f+3 0.001328 0.001444 -0.000273 -0.000172 0.000632 -0.000676 6C 1f-3 0.001333 0.001084 0.000934 0.000968 -0.000217 0.002518 7C 1s -0.000608 -0.000594 -0.007412 0.010194 0.000531 0.002685 7C 2s -0.001327 -0.001317 -0.016366 0.022504 0.001189 0.005998 7C 3s 0.001446 0.003832 0.029375 -0.040277 -0.002565 -0.012643 7C 4s 0.007249 -0.005351 0.035347 -0.048518 0.000698 0.002712 7C 5s 0.002409 -0.006194 0.023425 0.002169 0.016703 -0.037901 7C 1pz -0.011043 0.017349 0.016919 -0.032819 -0.041031 -0.020003 7C 1px 0.037170 -0.046050 -0.000246 -0.010596 -0.025193 0.000235 7C 1py 0.008936 -0.007898 0.029068 -0.012848 0.060067 -0.034935 7C 2pz -0.006825 0.011373 0.011792 -0.020998 -0.030619 -0.009082 7C 2px 0.021000 -0.024735 -0.000013 -0.006855 -0.018848 0.003181 7C 2py 0.005175 -0.002881 0.020271 -0.008640 0.048745 -0.022840 7C 3pz -0.004684 0.011882 -0.004803 0.029007 -0.001070 -0.016828 7C 3px 0.001327 -0.001115 -0.002645 0.001544 -0.007092 0.001039 7C 3py -0.003209 0.006247 0.006976 0.028277 0.034080 -0.015793 7C 1dz2 0.003450 -0.003980 0.005865 -0.001328 0.006106 -0.003418 7C 1dxz -0.005410 0.007343 0.003799 -0.001230 0.003193 -0.002921 7C 1dyz 0.000420 0.000183 0.000558 -0.004857 -0.004127 -0.001160 7C 1dx2y2 -0.000058 0.000084 -0.000809 0.005613 0.004985 0.001544 7C 1dxy -0.004846 0.005084 -0.000542 0.001002 0.000114 0.001093 7C 2dz2 0.004882 -0.005067 0.012835 0.001491 0.014271 -0.004358 7C 2dxz -0.007253 0.010628 0.008402 -0.000315 0.007615 -0.005595 7C 2dyz 0.001693 -0.000461 -0.001754 -0.007302 -0.007303 0.001497 7C 2dx2y2 0.000912 -0.001872 0.000035 0.010017 0.009337 0.002909 7C 2dxy -0.007517 0.006696 -0.001702 0.001834 -0.000563 0.003339 7C 1f0 0.001059 -0.001219 0.000840 0.000703 0.001556 0.000027 7C 1f+1 -0.000847 0.000793 0.000838 0.000903 0.002226 0.000508 7C 1f-1 0.000168 -0.000319 0.000041 -0.000365 -0.000398 0.000104 7C 1f+2 -0.000906 0.001124 0.000341 0.000277 -0.000068 -0.000578 7C 1f-2 -0.000952 0.001362 -0.000585 -0.000494 -0.001791 0.000286 7C 1f+3 -0.001073 0.001609 0.000789 0.000498 0.002054 -0.000778 7C 1f-3 -0.000490 0.000510 -0.001161 -0.000493 -0.002180 0.001195 8C 1s -0.000132 -0.000045 0.000330 -0.001401 0.000720 -0.000720 8C 2s -0.000278 -0.000079 0.000786 -0.003110 0.001639 -0.001562 8C 3s 0.000187 -0.000184 -0.001288 0.004093 -0.001185 0.001672 8C 4s 0.002067 0.001875 -0.001079 0.013579 -0.013755 0.009927 8C 5s -0.003730 0.006442 -0.008018 0.041488 0.036535 0.009731 8C 1pz -0.046013 -0.039649 0.115651 0.043063 0.048627 0.146538 8C 1px 0.152441 0.128705 0.025749 0.002300 0.017633 0.028323 8C 1py 0.030974 0.020670 0.017729 0.093756 -0.014323 0.097312 8C 2pz -0.036659 -0.031909 0.089778 0.029363 0.040428 0.111727 8C 2px 0.118194 0.100170 0.019953 -0.000844 0.015324 0.020176 8C 2py 0.023980 0.016425 0.013214 0.076870 -0.015880 0.078241 8C 3pz -0.015742 -0.013911 0.038781 0.017090 0.010878 0.052502 8C 3px 0.055009 0.042420 0.007929 0.002251 0.001779 0.012274 8C 3py 0.011267 0.009133 0.007993 0.043472 0.002363 0.041107 8C 1dz2 -0.004680 -0.003938 0.000491 -0.000757 0.000482 0.000559 8C 1dxz 0.005622 0.004810 -0.002769 -0.000234 -0.001159 -0.002563 8C 1dyz 0.000657 0.000835 -0.002095 -0.004950 0.000037 -0.006988 8C 1dx2y2 0.003385 0.002893 0.005176 0.001171 0.002719 0.006840 8C 1dxy -0.000015 0.000101 0.000995 -0.001720 0.000977 -0.000503 8C 2dz2 -0.004173 -0.003593 0.000951 0.000760 0.001076 0.003188 8C 2dxz 0.005002 0.004165 -0.001824 0.001223 -0.001391 0.000010 8C 2dyz 0.001531 0.001510 -0.002269 -0.004508 0.001357 -0.007262 8C 2dx2y2 0.002901 0.002582 0.004610 -0.000905 0.003709 0.005352 8C 2dxy -0.002661 -0.002330 0.001013 -0.001843 0.001763 -0.000444 8C 1f0 -0.000371 -0.000332 -0.000337 0.000082 -0.000366 -0.000308 8C 1f+1 0.000368 0.000306 -0.000388 -0.000142 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-0.017882 -0.002202 -0.007094 35O 3s 0.000128 -0.005055 -0.020701 0.029232 0.003317 0.011924 35O 4s 0.005193 -0.010371 -0.023551 0.035747 0.006247 0.012803 35O 5s 0.006352 -0.013716 -0.028988 0.046021 0.004375 0.015415 35O 1pz -0.001938 -0.008861 -0.056034 0.025177 -0.057882 0.036885 35O 1px -0.056648 0.066042 -0.007421 -0.024181 -0.040570 0.019076 35O 1py -0.010493 0.024828 0.023520 0.048960 0.099446 -0.013831 35O 2pz -0.001705 -0.007460 -0.045769 0.020431 -0.048201 0.029965 35O 2px -0.045451 0.053252 -0.005433 -0.020317 -0.033909 0.014187 35O 2py -0.008291 0.020589 0.020532 0.040776 0.084051 -0.013093 35O 3pz 0.003168 -0.007289 -0.027213 0.004823 -0.033675 0.016920 35O 3px -0.023312 0.031158 -0.003014 -0.013307 -0.021095 0.005715 35O 3py -0.000538 0.009127 0.013928 0.019415 0.048557 -0.009995 35O 1dz2 0.000715 -0.000797 0.000508 0.000028 0.000209 -0.000484 35O 1dxz -0.000062 0.000062 -0.000242 -0.000064 -0.001022 0.000284 35O 1dyz 0.000021 -0.000031 0.000009 -0.000631 -0.000572 -0.000048 35O 1dx2y2 -0.000835 0.001008 -0.000223 -0.000232 -0.001307 0.000659 35O 1dxy -0.000623 0.000916 0.000642 0.000258 0.001647 -0.000170 35O 2dz2 0.001798 -0.002134 0.002082 -0.000205 0.001518 -0.001023 35O 2dxz 0.000634 -0.000842 -0.000455 0.000109 -0.002241 0.000715 35O 2dyz 0.001243 -0.001504 0.000378 -0.002864 -0.002283 0.000835 35O 2dx2y2 -0.001778 0.002610 -0.000381 -0.000194 -0.002857 0.001498 35O 2dxy -0.000745 0.001402 0.001838 0.000615 0.004944 -0.000419 35O 1f0 0.000085 -0.000095 0.000008 -0.000047 0.000258 -0.000013 35O 1f+1 0.000316 -0.000444 -0.000169 0.000219 -0.000027 -0.000047 35O 1f-1 0.000190 -0.000326 -0.000658 0.000538 -0.000486 0.000090 35O 1f+2 -0.000216 0.000165 -0.000025 -0.000400 -0.000615 0.000175 35O 1f-2 -0.000046 0.000052 -0.000416 0.000205 -0.000477 0.000082 35O 1f+3 0.000191 -0.000131 0.000218 0.000478 0.001208 -0.000415 35O 1f-3 0.000427 -0.000526 -0.000174 0.000008 -0.000428 0.000005 78 79 80 81 82 83 -0.36564 -0.35495 -0.35092 -0.34687 -0.34530 -0.34119 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000055 0.000379 -0.005029 0.008220 -0.000921 0.000132 0Cu 2s -0.000143 -0.001167 0.015144 -0.025805 0.002613 -0.000400 0Cu 3s 0.000479 0.002953 -0.040107 0.063354 -0.007724 0.001040 0Cu 4s 0.000205 0.002478 -0.035575 0.060991 -0.006954 0.000913 0Cu 5s -0.000391 -0.008292 0.169428 -0.269090 0.023091 -0.003660 0Cu 6s -0.002242 0.000173 -0.016538 0.046626 0.015548 -0.001024 0Cu 1pz -0.000220 -0.000046 0.000961 -0.001929 -0.002410 -0.000252 0Cu 1px -0.000271 0.000043 -0.002772 0.006007 0.007285 -0.000154 0Cu 1py -0.000601 0.000000 0.001651 0.001238 0.002477 -0.000011 0Cu 2pz 0.000600 0.000122 -0.002634 0.005281 0.006681 0.000680 0Cu 2px 0.000757 -0.000107 0.007569 -0.016437 -0.020225 0.000425 0Cu 2py 0.001667 -0.000000 -0.004604 -0.003377 -0.006891 0.000028 0Cu 3pz 0.000126 0.000065 -0.000366 0.000896 0.000363 0.000186 0Cu 3px -0.000029 -0.000115 0.001360 -0.002889 -0.000787 0.000052 0Cu 3py 0.000107 -0.000011 -0.000054 -0.000692 0.000015 0.000006 0Cu 1dz2 0.250330 -0.003982 -0.069802 -0.062523 -0.043490 -0.111118 0Cu 1dxz 0.120167 -0.005246 -0.123418 -0.087670 -0.108061 0.031173 0Cu 1dyz -0.113527 -0.000076 0.018323 -0.012032 0.027139 -0.288793 0Cu 1dx2y2 0.169631 0.009083 0.197705 0.127995 0.191098 -0.027830 0Cu 1dxy 0.033243 0.003721 -0.055522 0.052271 -0.123942 -0.109468 0Cu 2dz2 0.142365 -0.002280 -0.039837 -0.035485 -0.024623 -0.061486 0Cu 2dxz 0.068257 -0.003015 -0.070153 -0.049794 -0.061318 0.017460 0Cu 2dyz -0.064659 -0.000046 0.010256 -0.006878 0.015547 -0.159784 0Cu 2dx2y2 0.096468 0.005197 0.112251 0.072690 0.108502 -0.015251 0Cu 2dxy 0.018853 0.002113 -0.031367 0.029534 -0.070578 -0.060535 0Cu 3dz2 0.089218 -0.001482 -0.022253 -0.025848 -0.015657 -0.032344 0Cu 3dxz 0.043483 -0.001787 -0.041420 -0.035727 -0.038727 0.009881 0Cu 3dyz -0.041189 -0.000147 0.007460 -0.005446 0.009551 -0.083735 0Cu 3dx2y2 0.060506 0.003172 0.067518 0.052191 0.068165 -0.007462 0Cu 3dxy 0.011703 0.001285 -0.021706 0.021771 -0.042467 -0.031514 0Cu 4pz -0.001546 -0.000676 0.007717 -0.009450 -0.007993 -0.001483 0Cu 4px -0.000415 0.000611 -0.025294 0.031393 0.022323 -0.000852 0Cu 4py -0.001965 0.000182 0.002770 0.006992 0.003122 0.000161 0Cu 4dz2 0.017779 0.001045 -0.002830 -0.007128 -0.007787 0.002900 0Cu 4dxz 0.008551 0.000694 0.002852 -0.010384 -0.004162 0.001053 0Cu 4dyz -0.004439 -0.000184 0.001370 -0.001308 -0.000196 0.007581 0Cu 4dx2y2 0.008432 -0.001455 -0.010186 0.016320 0.000969 0.001624 0Cu 4dxy 0.004330 -0.000306 -0.033377 0.004438 -0.029600 0.004046 0Cu 1f0 -0.000039 -0.000005 0.000108 -0.000121 0.000202 -0.000128 0Cu 1f+1 0.000035 0.000001 0.000076 0.000093 -0.000044 0.000191 0Cu 1f-1 0.000058 0.000004 0.000279 0.000023 0.000172 -0.000223 0Cu 1f+2 0.000045 0.000005 0.000023 0.000164 -0.000108 -0.000114 0Cu 1f-2 -0.000005 0.000004 0.000405 0.000073 0.000193 0.000399 0Cu 1f+3 -0.000040 0.000005 -0.000203 0.000175 -0.000260 -0.000033 0Cu 1f-3 -0.000034 0.000004 0.000444 0.000139 0.000078 -0.000247 1Cu 1s -0.000057 0.000383 -0.005036 0.008224 0.000962 0.000030 1Cu 2s 0.000150 -0.001180 0.015164 -0.025819 -0.002743 -0.000107 1Cu 3s -0.000496 0.002985 -0.040162 0.063381 0.008043 0.000203 1Cu 4s -0.000222 0.002504 -0.035626 0.061020 0.007258 0.000282 1Cu 5s 0.000493 -0.008351 0.169602 -0.269052 -0.024413 -0.001558 1Cu 6s 0.002198 0.000333 -0.016314 0.046266 -0.015338 0.002226 1Cu 1pz -0.000223 0.000059 -0.000946 0.001988 -0.002411 -0.000219 1Cu 1px -0.000273 -0.000044 0.002730 -0.006023 0.007245 -0.000299 1Cu 1py -0.000597 0.000000 -0.001648 -0.001262 0.002447 -0.000093 1Cu 2pz 0.000609 -0.000158 0.002593 -0.005443 0.006684 0.000590 1Cu 2px 0.000762 0.000109 -0.007453 0.016480 -0.020115 0.000819 1Cu 2py 0.001655 -0.000002 0.004598 0.003445 -0.006808 0.000254 1Cu 3pz 0.000120 -0.000064 0.000360 -0.000916 0.000368 0.000163 1Cu 3px -0.000033 0.000113 -0.001353 0.002880 -0.000769 0.000125 1Cu 3py 0.000110 0.000018 0.000051 0.000693 0.000026 0.000042 1Cu 1dz2 -0.249758 -0.007069 -0.071916 -0.065702 0.043750 0.109550 1Cu 1dxz -0.119732 -0.006583 -0.122158 -0.087096 0.105837 -0.033671 1Cu 1dyz 0.112703 0.001073 0.016260 -0.018625 -0.027725 0.288299 1Cu 1dx2y2 -0.169268 0.007299 0.198590 0.128877 -0.190384 0.032913 1Cu 1dxy -0.033376 0.003315 -0.056222 0.049027 0.122965 0.109116 1Cu 2dz2 -0.142034 -0.004029 -0.041029 -0.037250 0.024777 0.060582 1Cu 2dxz -0.068010 -0.003772 -0.069432 -0.049473 0.060050 -0.018890 1Cu 2dyz 0.064207 0.000609 0.009120 -0.010518 -0.015868 0.159509 1Cu 2dx2y2 -0.096261 0.004187 0.112762 0.073203 -0.108097 0.018136 1Cu 2dxy -0.018922 0.001883 -0.031752 0.027730 0.070029 0.060338 1Cu 3dz2 -0.088992 -0.002560 -0.022927 -0.026837 0.015716 0.031709 1Cu 3dxz -0.043325 -0.002259 -0.040999 -0.035559 0.037930 -0.010874 1Cu 3dyz 0.040953 0.000276 0.006906 -0.007383 -0.009812 0.083615 1Cu 3dx2y2 -0.060357 0.002550 0.067851 0.052579 -0.067884 0.009397 1Cu 3dxy -0.011730 0.001161 -0.021879 0.020786 0.042122 0.031479 1Cu 4pz -0.001490 0.000709 -0.007767 0.009752 -0.007991 -0.001335 1Cu 4px -0.000374 -0.000583 0.025065 -0.031284 0.022172 -0.001535 1Cu 4py -0.001980 -0.000231 -0.002693 -0.007069 0.002959 -0.000295 1Cu 4dz2 -0.017865 0.000862 -0.003392 -0.007416 0.008430 -0.003185 1Cu 4dxz -0.008507 0.000609 0.003385 -0.010633 0.003453 -0.001239 1Cu 4dyz 0.004305 -0.000095 0.000617 -0.001390 0.000920 -0.007690 1Cu 4dx2y2 -0.008497 -0.001497 -0.010128 0.016821 -0.001080 -0.001350 1Cu 4dxy -0.004373 -0.000371 -0.033883 0.004482 0.029867 -0.004440 1Cu 1f0 -0.000037 0.000005 -0.000107 0.000123 0.000203 -0.000130 1Cu 1f+1 0.000034 -0.000001 -0.000077 -0.000096 -0.000048 0.000190 1Cu 1f-1 0.000059 -0.000001 -0.000274 -0.000018 0.000166 -0.000226 1Cu 1f+2 0.000047 -0.000005 -0.000023 -0.000162 -0.000102 -0.000115 1Cu 1f-2 -0.000007 -0.000003 -0.000409 -0.000081 0.000190 0.000393 1Cu 1f+3 -0.000040 -0.000005 0.000206 -0.000171 -0.000262 -0.000033 1Cu 1f-3 -0.000033 -0.000004 -0.000441 -0.000134 0.000074 -0.000254 2C 1s -0.000042 -0.000168 -0.000808 0.004415 0.000575 -0.000065 2C 2s -0.000096 -0.000366 -0.001811 0.009852 0.001312 -0.000144 2C 3s 0.000111 0.000604 0.002858 -0.016747 -0.001232 0.000337 2C 4s 0.000552 0.000956 0.005171 -0.022709 -0.008491 0.000096 2C 5s -0.008840 0.024228 -0.018474 0.036817 0.027350 -0.003122 2C 1pz -0.003093 0.047011 0.027979 -0.094956 -0.015378 0.000737 2C 1px 0.002932 0.035259 -0.015364 -0.023430 -0.016394 0.003034 2C 1py 0.010604 -0.099886 0.006905 -0.045722 -0.005905 0.001717 2C 2pz -0.002396 0.037148 0.020888 -0.073784 -0.016753 0.001083 2C 2px 0.002486 0.027610 -0.012162 -0.017607 -0.014621 0.001379 2C 2py 0.008342 -0.078014 0.005064 -0.036188 -0.006782 0.001176 2C 3pz -0.007338 0.022855 0.008581 -0.024833 0.002155 -0.000778 2C 3px 0.010817 0.013618 -0.005764 -0.011441 -0.003623 0.002495 2C 3py 0.005809 -0.032497 -0.002421 0.002086 -0.000566 0.000531 2C 1dz2 0.000406 -0.003545 0.000419 -0.002976 -0.000422 0.000430 2C 1dxz 0.000200 -0.004275 0.000827 -0.001231 0.000207 -0.000631 2C 1dyz -0.000189 0.003531 0.000646 -0.004525 -0.001251 0.000172 2C 1dx2y2 -0.000258 0.001350 -0.000798 0.001432 -0.000063 0.000057 2C 1dxy -0.000073 0.002856 0.001387 -0.000838 0.000238 -0.000684 2C 2dz2 0.000395 -0.005688 -0.000206 -0.002101 -0.001204 0.000932 2C 2dxz 0.000423 -0.004473 0.001209 -0.001549 -0.000072 -0.001413 2C 2dyz 0.000106 0.004426 0.000266 -0.002200 -0.002923 0.000538 2C 2dx2y2 0.000282 -0.001317 -0.000745 0.002396 0.000452 0.000382 2C 2dxy -0.000664 0.002030 0.001334 0.000270 -0.000366 -0.001883 2C 1f0 0.000209 -0.000772 -0.000231 -0.000289 -0.000124 0.000401 2C 1f+1 -0.000128 0.000001 0.000434 -0.000677 -0.000140 -0.000330 2C 1f-1 -0.000045 -0.000263 0.000167 -0.000717 -0.000375 0.000043 2C 1f+2 -0.000055 -0.000838 -0.000141 0.000733 0.000310 -0.000217 2C 1f-2 0.000107 -0.000278 0.000325 0.000007 0.000027 -0.000360 2C 1f+3 0.000183 -0.000040 0.000134 -0.000254 -0.000077 -0.000137 2C 1f-3 0.000014 0.000617 0.000022 -0.000228 -0.000127 0.000014 3C 1s 0.000076 -0.000168 -0.000796 0.004427 -0.000679 -0.000023 3C 2s 0.000171 -0.000348 -0.001805 0.009863 -0.001538 -0.000046 3C 3s -0.000088 0.000397 0.002851 -0.016520 0.001165 0.000096 3C 4s -0.001747 0.002007 0.005480 -0.023584 0.011525 0.000192 3C 5s 0.000098 0.020827 -0.032151 0.032731 -0.044545 -0.003334 3C 1pz 0.013957 -0.100613 0.003846 -0.039487 0.020744 0.000238 3C 1px -0.001764 -0.021374 0.033243 -0.027827 -0.002411 -0.002922 3C 1py 0.008785 -0.055612 -0.015172 0.096967 -0.017998 -0.001646 3C 2pz 0.010222 -0.078072 0.002522 -0.031894 0.019171 -0.000186 3C 2px -0.001405 -0.016003 0.025817 -0.022580 -0.000713 -0.001369 3C 2py 0.007802 -0.044044 -0.012078 0.075676 -0.020090 -0.001110 3C 3pz 0.010237 -0.032396 -0.002748 0.001306 0.002423 0.000340 3C 3px -0.009626 -0.006434 0.009987 0.000354 -0.002201 -0.002897 3C 3py 0.003053 -0.025420 0.001456 0.029400 0.004275 -0.000667 3C 1dz2 0.000053 0.000987 0.000746 0.000827 -0.000639 -0.000381 3C 1dxz 0.000012 -0.001797 -0.000850 -0.001518 0.000915 0.000507 3C 1dyz 0.000639 -0.004698 -0.001070 0.003950 -0.000447 0.000229 3C 1dx2y2 -0.000542 0.005287 -0.001611 0.002708 -0.000781 0.000543 3C 1dxy -0.000065 -0.000151 -0.000234 0.002653 -0.000643 -0.000601 3C 2dz2 -0.000537 0.003597 0.001038 -0.000835 -0.001305 -0.001235 3C 2dxz 0.000393 0.000067 -0.000761 -0.002050 0.001200 0.001555 3C 2dyz 0.001059 -0.005203 -0.001205 0.002279 -0.002738 0.000619 3C 2dx2y2 -0.000112 0.005392 -0.002154 0.003587 -0.001555 0.001302 3C 2dxy 0.000152 0.000145 0.000572 0.001880 -0.001926 -0.001331 3C 1f0 0.000121 0.000308 -0.000228 0.000337 -0.000199 0.000026 3C 1f+1 -0.000195 0.000634 0.000101 -0.000012 -0.000075 -0.000045 3C 1f-1 0.000022 -0.000912 -0.000112 0.000252 -0.000020 0.000107 3C 1f+2 -0.000050 0.000254 -0.000432 0.000287 -0.000236 0.000345 3C 1f-2 0.000186 -0.000551 -0.000011 0.000798 -0.000364 -0.000157 3C 1f+3 0.000165 -0.000200 -0.000146 -0.000624 0.000423 0.000463 3C 1f-3 0.000103 0.000050 -0.000584 0.000739 -0.000202 0.000360 4C 1s -0.000091 0.000504 -0.001354 0.010613 -0.002012 0.000134 4C 2s -0.000219 0.001120 -0.002953 0.023441 -0.004367 0.000293 4C 3s 0.000309 -0.002323 0.003860 -0.040393 0.007315 -0.001568 4C 4s 0.000607 0.000585 0.011273 -0.053239 0.013329 0.005259 4C 5s 0.005453 -0.021328 0.022585 -0.052835 -0.004199 0.002791 4C 1pz -0.001267 -0.037171 -0.022057 0.062934 0.026606 0.021662 4C 1px 0.001801 -0.025889 0.011162 0.013838 -0.000556 -0.074026 4C 1py -0.004820 0.072326 -0.008445 0.042166 0.007741 -0.016244 4C 2pz -0.000403 -0.030707 -0.012072 0.042500 0.013574 0.012610 4C 2px 0.001927 -0.021170 0.006578 0.007975 -0.000693 -0.038649 4C 2py -0.003043 0.058725 -0.005828 0.029245 0.001038 -0.007825 4C 3pz -0.001860 -0.000347 -0.006449 0.028680 0.027923 -0.005057 4C 3px -0.009363 -0.006305 -0.000215 0.007246 0.009576 0.010358 4C 3py -0.006959 0.028389 0.000459 0.010587 0.019383 0.001203 4C 1dz2 0.002387 -0.005434 0.001447 -0.006796 0.000367 0.003597 4C 1dxz -0.002395 -0.002948 0.001140 -0.005772 -0.001900 -0.005927 4C 1dyz -0.002480 0.002673 0.001061 -0.006546 -0.001054 0.000207 4C 1dx2y2 -0.003187 -0.003016 -0.001891 0.008684 0.000991 -0.000339 4C 1dxy 0.004942 0.000026 -0.000177 0.001904 -0.000586 -0.004529 4C 2dz2 0.004238 -0.010018 0.003012 -0.011673 0.002098 0.002768 4C 2dxz -0.004209 -0.005815 0.002138 -0.010781 -0.001773 -0.005055 4C 2dyz -0.004844 0.004973 0.002988 -0.010354 0.001564 0.000274 4C 2dx2y2 -0.006147 -0.004563 -0.004371 0.016333 0.000098 0.000234 4C 2dxy 0.009612 0.000795 -0.000313 0.004021 -0.001260 -0.003061 4C 1f0 0.001050 0.000951 0.001006 -0.000451 0.000231 0.000914 4C 1f+1 -0.001109 0.001629 -0.000278 -0.000942 -0.001197 -0.001184 4C 1f-1 -0.000841 -0.000309 0.000128 0.000557 0.000112 0.000563 4C 1f+2 -0.000624 -0.000208 -0.000943 0.000446 0.000083 -0.000090 4C 1f-2 0.001021 -0.001747 -0.000769 0.000295 -0.000731 -0.001541 4C 1f+3 0.001410 0.001983 -0.000773 0.000200 -0.000535 -0.000570 4C 1f-3 0.000580 -0.002160 0.000127 -0.000776 -0.000172 0.000308 5C 1s 0.000011 0.000514 -0.001315 0.010646 0.002526 -0.000015 5C 2s 0.000018 0.001148 -0.002884 0.023515 0.005483 -0.000027 5C 3s -0.000175 -0.002844 0.004656 -0.040631 -0.009347 -0.000325 5C 4s 0.000373 0.002203 0.005469 -0.052507 -0.015663 0.001912 5C 5s 0.000208 -0.018624 0.004254 -0.048023 0.011717 0.001514 5C 1pz -0.003759 0.072162 -0.006519 0.037436 -0.020304 -0.023031 5C 1px -0.001351 0.014709 -0.025120 0.022279 -0.015222 0.073848 5C 1py -0.004842 0.043027 0.012413 -0.063782 0.022490 0.015670 5C 2pz -0.003779 0.059383 -0.003803 0.025047 -0.009561 -0.012196 5C 2px 0.000049 0.011504 -0.013545 0.016050 -0.011953 0.040118 5C 2py -0.002508 0.034410 0.007574 -0.041326 0.006828 0.008276 5C 3pz -0.004822 0.028101 -0.015959 0.008778 -0.023641 0.002995 5C 3px 0.005136 0.008319 -0.011897 0.006670 -0.021250 -0.010167 5C 3py -0.001033 0.002133 0.023741 -0.028006 0.037186 -0.000818 5C 1dz2 0.002381 0.004871 0.000430 -0.002632 0.000467 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0.000097 -0.024128 0.000064 0.035505 0.001165 32O 2px 0.004467 -0.000034 0.074903 0.000557 -0.105076 0.003377 32O 2py 0.004725 0.000862 0.186196 0.008879 -0.178420 0.005143 32O 3pz -0.001644 -0.000330 -0.022262 -0.000483 0.029997 0.002904 32O 3px 0.002191 0.000345 0.064177 0.002564 -0.085520 0.002974 32O 3py 0.003852 0.000612 0.132011 0.009375 -0.129449 0.004157 32O 1dz2 -0.000072 -0.000005 -0.000438 -0.000085 0.000425 -0.000021 32O 1dxz -0.000030 -0.000004 0.000408 -0.000098 -0.000491 -0.000003 32O 1dyz 0.000011 0.000001 0.000297 0.000004 -0.000128 0.000017 32O 1dx2y2 -0.000096 0.000003 -0.001886 0.000064 0.002054 -0.000062 32O 1dxy 0.000048 -0.000006 -0.000666 -0.000007 0.000206 -0.000003 32O 2dz2 -0.000547 -0.000004 -0.004828 0.000137 0.004505 -0.000282 32O 2dxz -0.000029 -0.000009 0.000328 0.000477 -0.000903 0.000068 32O 2dyz 0.000057 0.000032 0.000230 0.000260 0.000375 -0.000397 32O 2dx2y2 -0.000647 -0.000071 -0.008400 -0.001109 0.009045 -0.000333 32O 2dxy 0.000090 -0.000016 0.000028 -0.000480 -0.001700 -0.000170 32O 1f0 0.000032 -0.000000 -0.000623 -0.000035 0.000844 0.000006 32O 1f+1 -0.000044 0.000001 0.000666 0.000037 -0.000813 0.000031 32O 1f-1 0.000000 0.000007 0.001172 0.000079 -0.001094 0.000034 32O 1f+2 -0.000014 -0.000003 -0.000073 0.000017 -0.000068 0.000005 32O 1f-2 0.000080 -0.000001 0.000937 0.000047 -0.000998 0.000021 32O 1f+3 0.000027 -0.000005 -0.001373 -0.000026 0.001304 -0.000030 32O 1f-3 0.000044 -0.000001 0.000011 -0.000001 -0.000271 0.000013 33O 1s 0.000183 -0.000325 0.000557 -0.008691 -0.002795 -0.009526 33O 2s 0.000449 -0.000786 0.001425 -0.021163 -0.006710 -0.022855 33O 3s -0.000736 0.001302 -0.003751 0.036713 0.010080 0.034336 33O 4s -0.001152 0.001266 0.003609 0.032279 0.015423 0.057443 33O 5s -0.000763 0.000089 -0.013951 0.065014 0.027942 0.044578 33O 1pz 0.053800 0.056625 -0.036223 0.075843 0.001058 -0.022166 33O 1px 0.032060 0.034041 -0.003079 0.031512 0.042815 0.112390 33O 1py -0.083842 -0.080623 -0.018727 0.061839 0.004869 0.030627 33O 2pz 0.045041 0.047405 -0.030499 0.062453 0.001675 -0.016663 33O 2px 0.027466 0.028968 -0.003716 0.027220 0.033687 0.090678 33O 2py -0.070945 -0.068683 -0.015927 0.051759 0.003452 0.025446 33O 3pz 0.030370 0.029712 -0.012898 0.022407 -0.002178 -0.012765 33O 3px 0.016853 0.019084 0.000848 0.024701 0.023979 0.061514 33O 3py -0.043211 -0.040108 -0.008135 0.023391 -0.001562 0.016238 33O 1dz2 0.000037 0.001104 -0.000266 0.000026 0.000209 -0.000165 33O 1dxz -0.000525 -0.000521 0.000842 -0.000865 0.000666 0.001740 33O 1dyz -0.000278 -0.001060 0.000011 -0.000502 -0.000046 -0.000518 33O 1dx2y2 -0.000668 -0.000553 -0.000103 0.000286 -0.000582 -0.001226 33O 1dxy 0.000752 0.001517 0.000358 -0.000626 0.000050 -0.000004 33O 2dz2 -0.000441 0.002384 -0.000312 -0.000309 0.000783 -0.000981 33O 2dxz -0.001791 -0.001928 0.001808 -0.001684 0.001041 0.002278 33O 2dyz -0.000264 -0.002692 0.000750 -0.001570 0.000231 -0.002039 33O 2dx2y2 -0.002130 -0.002089 -0.000638 0.000572 -0.001212 -0.001835 33O 2dxy 0.001838 0.004513 0.000729 -0.001271 0.000034 -0.000953 33O 1f0 0.000822 0.000552 0.000127 0.000150 0.000325 0.000277 33O 1f+1 -0.000338 -0.000819 0.000133 -0.000174 -0.000034 0.000789 33O 1f-1 -0.000089 -0.000111 0.000061 0.000511 0.000196 0.000778 33O 1f+2 0.000366 0.000172 -0.000281 -0.000186 -0.000394 -0.001055 33O 1f-2 0.000587 0.000992 -0.000032 -0.000063 0.000050 0.000482 33O 1f+3 0.000099 -0.000165 -0.000121 0.000011 -0.000141 -0.000041 33O 1f-3 0.000246 0.000824 0.000122 -0.000061 0.000199 0.000376 34O 1s 0.000402 -0.000292 0.000239 -0.008773 0.002759 -0.009615 34O 2s 0.000968 -0.000716 0.000676 -0.021369 0.006605 -0.023062 34O 3s -0.001542 0.001355 -0.002853 0.037149 -0.009616 0.034602 34O 4s -0.002250 0.000592 0.006368 0.032028 -0.016589 0.058039 34O 5s 0.001039 -0.001084 -0.011591 0.066533 -0.027387 0.044665 34O 1pz -0.087744 -0.082120 -0.021662 0.058667 -0.024011 0.043595 34O 1px -0.015925 -0.012665 -0.019460 0.015291 0.033984 -0.106062 34O 1py -0.059826 -0.063569 0.036912 -0.082804 0.005845 -0.033667 34O 2pz -0.074098 -0.069777 -0.019012 0.049431 -0.019596 0.035924 34O 2px -0.012920 -0.011480 -0.015385 0.011598 0.025649 -0.085067 34O 2py -0.050714 -0.053326 0.031015 -0.068974 0.004675 -0.028213 34O 3pz -0.046228 -0.040548 -0.006794 0.023059 -0.012248 0.023577 34O 3px -0.007666 -0.007263 -0.002873 -0.008979 0.013780 -0.058691 34O 3py -0.031544 -0.034591 0.016666 -0.031136 -0.000783 -0.017398 34O 1dz2 0.000776 0.000331 0.000512 -0.000294 -0.000452 0.001251 34O 1dxz -0.000691 -0.001794 -0.000213 0.000108 -0.000365 0.000264 34O 1dyz -0.000162 0.000308 -0.000316 0.000762 0.000092 0.000312 34O 1dx2y2 0.000059 -0.000434 -0.000653 0.000803 0.000856 -0.001758 34O 1dxy -0.000671 -0.001280 0.000641 -0.000275 -0.000120 0.000661 34O 2dz2 0.002444 0.001841 0.000661 -0.000255 -0.000452 0.002174 34O 2dxz -0.001563 -0.005056 -0.000189 0.000145 -0.001195 0.000614 34O 2dyz -0.000568 0.000676 -0.001248 0.001947 0.000630 0.002002 34O 2dx2y2 0.000851 -0.000794 -0.002031 0.001810 0.001520 -0.001970 34O 2dxy -0.001631 -0.003418 0.000861 -0.000253 0.000234 0.001409 34O 1f0 0.000440 0.000755 -0.000021 -0.000354 0.000252 -0.000471 34O 1f+1 -0.000292 0.000187 0.000162 -0.000045 -0.000212 0.000603 34O 1f-1 0.000573 0.000355 0.000001 0.000011 -0.000041 -0.000244 34O 1f+2 -0.000537 -0.000999 0.000086 -0.000107 -0.000244 -0.000496 34O 1f-2 0.000530 0.000466 -0.000113 -0.000358 0.000311 -0.000666 34O 1f+3 0.000470 0.000505 0.000252 0.000230 -0.000347 0.000946 34O 1f-3 0.000190 0.000709 -0.000159 0.000192 0.000066 -0.000803 35O 1s -0.000545 -0.000251 0.002918 -0.008766 -0.000654 0.009282 35O 2s -0.001299 -0.000625 0.007094 -0.021351 -0.001606 0.022276 35O 3s 0.001861 0.001240 -0.012327 0.037071 0.003055 -0.033590 35O 4s 0.004037 0.000067 -0.010320 0.032425 -0.000012 -0.055464 35O 5s -0.000677 0.000456 -0.028026 0.066516 0.015008 -0.038380 35O 1pz -0.044193 0.057198 0.008947 0.087745 -0.020624 -0.042403 35O 1px -0.030408 0.035956 0.000168 -0.003070 0.005131 0.109850 35O 1py 0.077506 -0.082087 0.000116 0.055685 -0.017382 0.017325 35O 2pz -0.037535 0.047827 0.006254 0.073017 -0.016377 -0.035055 35O 2px -0.025426 0.029896 -0.000367 -0.003698 0.005102 0.089029 35O 2py 0.065457 -0.069893 -0.000022 0.046424 -0.014690 0.013671 35O 3pz -0.023928 0.031474 0.012773 0.035055 -0.017720 -0.022351 35O 3px -0.017402 0.017524 0.003351 -0.013104 0.005875 0.063225 35O 3py 0.040292 -0.041317 0.002963 0.015817 -0.007411 0.010821 35O 1dz2 0.000533 -0.000091 -0.000079 -0.000768 0.000417 -0.000979 35O 1dxz -0.000217 0.001090 0.000301 0.000430 -0.000077 0.000204 35O 1dyz -0.000442 0.000367 0.000255 -0.000503 0.000120 0.000358 35O 1dx2y2 -0.000223 0.001457 0.000037 0.000249 -0.000206 0.001391 35O 1dxy 0.000746 -0.001471 0.000164 0.000504 -0.000389 0.001460 35O 2dz2 0.001544 -0.000632 -0.000872 -0.001843 0.002293 -0.001043 35O 2dxz -0.000355 0.002629 -0.000186 0.000740 -0.000253 0.000080 35O 2dyz -0.001481 0.001519 -0.000498 -0.001761 0.001569 0.001951 35O 2dx2y2 0.000128 0.003575 0.000901 0.000847 -0.001090 0.002549 35O 2dxy 0.001747 -0.004319 0.000129 0.000944 -0.001008 0.002967 35O 1f0 -0.000139 -0.000319 0.000010 -0.000129 -0.000233 -0.000366 35O 1f+1 -0.000371 0.000051 0.000222 0.000140 0.000036 -0.000746 35O 1f-1 -0.000322 0.000487 0.000246 0.000334 -0.000287 -0.000981 35O 1f+2 -0.000626 0.000589 -0.000171 -0.000086 0.000268 0.000693 35O 1f-2 -0.000136 0.000428 0.000208 0.000370 0.000038 -0.000013 35O 1f+3 0.000552 -0.001228 0.000082 0.000194 -0.000027 -0.000167 35O 1f-3 0.000091 0.000404 0.000080 -0.000142 0.000033 -0.000871 84 85 86 87 88 89 -0.33182 -0.32856 -0.32590 -0.32353 -0.31951 -0.30636 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000003 -0.000166 -0.000117 -0.002297 0.000063 0.005157 0Cu 2s 0.000012 0.000678 0.000349 0.006904 -0.000201 -0.016327 0Cu 3s -0.000025 -0.000933 -0.000945 -0.018387 0.000483 0.039529 0Cu 4s -0.000092 -0.001224 -0.000836 -0.016899 0.000616 0.040182 0Cu 5s 0.000735 0.008932 0.003979 0.089510 -0.004228 -0.174091 0Cu 6s 0.000402 -0.010702 0.000102 -0.014558 0.001242 0.099501 0Cu 1pz -0.009364 0.002207 -0.006906 0.001072 -0.000028 0.000108 0Cu 1px -0.002979 -0.005288 -0.002482 -0.003403 0.000142 0.000754 0Cu 1py 0.000493 0.009851 0.000016 -0.007870 0.000209 0.004538 0Cu 2pz 0.025931 -0.006112 0.018982 -0.002966 0.000082 -0.000461 0Cu 2px 0.008245 0.014663 0.006817 0.009380 -0.000392 -0.001585 0Cu 2py -0.001368 -0.027292 -0.000032 0.021631 -0.000574 -0.012542 0Cu 3pz 0.002384 -0.000494 0.003221 -0.000233 -0.000030 0.001321 0Cu 3px 0.000827 0.000957 0.001205 0.001065 -0.000041 -0.004434 0Cu 3py -0.000106 -0.002667 -0.000117 0.003719 -0.000095 -0.001680 0Cu 1dz2 -0.192523 0.056089 -0.199345 -0.069047 -0.304436 -0.048620 0Cu 1dxz 0.310615 -0.001518 0.313490 -0.021640 -0.140780 -0.068742 0Cu 1dyz 0.087932 0.103090 0.075325 -0.113424 0.153478 -0.007475 0Cu 1dx2y2 0.124083 0.037684 0.123599 -0.035556 -0.219924 0.102670 0Cu 1dxy 0.007193 -0.330322 0.015893 0.363581 -0.036609 0.027723 0Cu 2dz2 -0.109079 0.031836 -0.112393 -0.038987 -0.171831 -0.027846 0Cu 2dxz 0.175880 -0.000738 0.176700 -0.012225 -0.079408 -0.039288 0Cu 2dyz 0.049706 0.058256 0.042510 -0.063853 0.086602 -0.004417 0Cu 2dx2y2 0.070228 0.021169 0.069641 -0.020036 -0.124110 0.058680 0Cu 2dxy 0.004006 -0.186859 0.008968 0.204815 -0.020612 0.016095 0Cu 3dz2 -0.067054 0.019077 -0.069249 -0.022313 -0.096562 -0.016193 0Cu 3dxz 0.107900 -0.000839 0.109140 -0.005930 -0.044795 -0.023013 0Cu 3dyz 0.029678 0.035910 0.025960 -0.039078 0.049029 -0.002146 0Cu 3dx2y2 0.043018 0.013319 0.042974 -0.014095 -0.069820 0.034338 0Cu 3dxy 0.002285 -0.114605 0.005389 0.125194 -0.011831 0.008618 0Cu 4pz -0.051191 0.010545 -0.041969 0.005322 -0.000214 -0.008533 0Cu 4px -0.016978 -0.022437 -0.015380 -0.020125 0.000855 0.033210 0Cu 4py 0.002895 0.058376 0.001232 -0.049462 0.001086 0.030439 0Cu 4dz2 -0.008345 0.002717 -0.013275 0.000608 -0.010028 -0.003674 0Cu 4dxz 0.013506 -0.002376 0.021268 0.008612 -0.004610 -0.009609 0Cu 4dyz 0.004103 0.004458 0.005694 -0.006297 0.001807 -0.000907 0Cu 4dx2y2 0.005404 0.008860 0.008036 -0.018737 -0.005397 0.016814 0Cu 4dxy 0.000905 -0.000333 0.001168 0.014352 -0.001923 0.012685 0Cu 1f0 0.000340 0.000309 -0.000075 -0.000210 0.000099 -0.000367 0Cu 1f+1 0.000219 0.000027 -0.000341 0.000055 -0.000089 0.000359 0Cu 1f-1 -0.000360 0.000402 -0.000229 -0.000178 -0.000069 0.000184 0Cu 1f+2 0.000329 0.000211 0.000437 0.000198 -0.000063 0.000657 0Cu 1f-2 -0.000062 0.000194 0.000131 -0.000202 0.000035 0.000277 0Cu 1f+3 -0.000186 0.000032 -0.000235 0.000411 0.000108 0.000684 0Cu 1f-3 0.000054 -0.000319 -0.000037 -0.000166 0.000042 0.000320 1Cu 1s 0.000003 0.000179 -0.000110 -0.002298 0.000062 -0.005141 1Cu 2s -0.000014 -0.000716 0.000326 0.006908 -0.000198 0.016281 1Cu 3s 0.000023 0.001035 -0.000888 -0.018393 0.000478 -0.039407 1Cu 4s 0.000092 0.001320 -0.000774 -0.016906 0.000607 -0.040075 1Cu 5s -0.000584 -0.009451 0.003769 0.089523 -0.004185 0.173662 1Cu 6s -0.000506 0.010759 0.000443 -0.014648 0.001233 -0.099399 1Cu 1pz -0.009336 0.002250 0.006963 -0.001082 0.000040 0.000132 1Cu 1px -0.002942 -0.005293 0.002519 0.003411 -0.000142 0.000681 1Cu 1py 0.000457 0.009835 -0.000033 0.007891 -0.000207 0.004510 1Cu 2pz 0.025854 -0.006232 -0.019142 0.002991 -0.000114 -0.000528 1Cu 2px 0.008142 0.014676 -0.006920 -0.009405 0.000389 -0.001382 1Cu 2py -0.001265 -0.027249 0.000077 -0.021688 0.000568 -0.012464 1Cu 3pz 0.002359 -0.000503 -0.003227 0.000250 0.000031 0.001317 1Cu 3px 0.000816 0.000964 -0.001209 -0.001059 0.000042 -0.004414 1Cu 3py -0.000107 -0.002657 0.000135 -0.003724 0.000095 -0.001674 1Cu 1dz2 0.191068 -0.055746 -0.200702 -0.068687 -0.304290 0.048242 1Cu 1dxz -0.308856 0.002133 0.316251 -0.021209 -0.141557 0.070048 1Cu 1dyz -0.087508 -0.102679 0.075691 -0.112508 0.154312 0.007103 1Cu 1dx2y2 -0.121958 -0.038042 0.123960 -0.036138 -0.220315 -0.103212 1Cu 1dxy -0.007291 0.329932 0.016660 0.364908 -0.036311 -0.028065 1Cu 2dz2 0.108256 -0.031639 -0.113163 -0.038787 -0.171748 0.027635 1Cu 2dxz -0.174885 0.001082 0.178261 -0.011978 -0.079847 0.040018 1Cu 2dyz -0.049467 -0.058030 0.042716 -0.063350 0.087074 0.004208 1Cu 2dx2y2 -0.069033 -0.021377 0.069849 -0.020369 -0.124330 -0.058982 1Cu 2dxy -0.004056 0.186638 0.009401 0.205563 -0.020444 -0.016285 1Cu 3dz2 0.066546 -0.018966 -0.069704 -0.022193 -0.096511 0.016095 1Cu 3dxz -0.107282 0.001037 0.110069 -0.005810 -0.045053 0.023444 1Cu 3dyz -0.029533 -0.035755 0.026092 -0.038820 0.049314 0.002101 1Cu 3dx2y2 -0.042267 -0.013425 0.043098 -0.014305 -0.069952 -0.034511 1Cu 3dxy -0.002305 0.114475 0.005629 0.125619 -0.011730 -0.008696 1Cu 4pz -0.051017 0.010801 0.042262 -0.005474 0.000241 -0.008482 1Cu 4px -0.016728 -0.022493 0.015504 0.020106 -0.000868 0.032868 1Cu 4py 0.002788 0.058263 -0.001384 0.049564 -0.001076 0.030354 1Cu 4dz2 0.008252 -0.003039 -0.013300 0.000501 -0.009981 0.003319 1Cu 4dxz -0.013267 0.002608 0.021280 0.008773 -0.004638 0.010019 1Cu 4dyz -0.004057 -0.004824 0.005804 -0.006533 0.001882 0.000441 1Cu 4dx2y2 -0.005437 -0.008700 0.008214 -0.018837 -0.005441 -0.016831 1Cu 4dxy -0.000988 0.000149 0.001307 0.014268 -0.001915 -0.013161 1Cu 1f0 0.000339 0.000312 0.000075 0.000211 -0.000098 -0.000367 1Cu 1f+1 0.000220 0.000032 0.000339 -0.000053 0.000089 0.000360 1Cu 1f-1 -0.000362 0.000402 0.000233 0.000179 0.000069 0.000185 1Cu 1f+2 0.000325 0.000213 -0.000441 -0.000199 0.000063 0.000660 1Cu 1f-2 -0.000067 0.000194 -0.000129 0.000201 -0.000036 0.000278 1Cu 1f+3 -0.000184 0.000033 0.000235 -0.000410 -0.000108 0.000687 1Cu 1f-3 0.000052 -0.000318 0.000038 0.000166 -0.000041 0.000322 2C 1s -0.003023 0.002599 -0.000039 -0.000647 -0.000072 0.001047 2C 2s -0.006755 0.005772 -0.000088 -0.001454 -0.000163 0.002321 2C 3s 0.009805 -0.008626 0.000012 0.002084 0.000096 -0.003746 2C 4s 0.023928 -0.018568 0.001056 0.005736 0.001088 -0.006191 2C 5s -0.016656 -0.003256 -0.001622 -0.011441 0.021724 -0.004617 2C 1pz 0.049993 -0.057708 -0.010859 0.005213 0.018162 -0.006690 2C 1px 0.006198 -0.009744 0.034110 0.023501 0.012636 -0.030204 2C 1py 0.049899 -0.005354 0.007159 0.009897 -0.034405 -0.009093 2C 2pz 0.046484 -0.050088 -0.008381 0.004711 0.014988 -0.004856 2C 2px 0.006366 -0.008351 0.027357 0.019486 0.010012 -0.026527 2C 2py 0.043486 -0.005474 0.006078 0.008618 -0.026637 -0.008035 2C 3pz 0.013746 -0.020772 -0.004381 0.003251 0.011902 -0.003508 2C 3px 0.002453 -0.003949 0.012063 0.001730 0.006275 -0.008543 2C 3py 0.012419 -0.002888 0.002388 0.000182 -0.009560 -0.001804 2C 1dz2 0.002679 -0.000579 0.000406 0.000533 -0.001768 -0.000375 2C 1dxz 0.001767 0.000181 -0.000873 -0.000359 -0.001886 0.000408 2C 1dyz 0.001989 -0.002876 0.000648 0.001018 0.001760 -0.001254 2C 1dx2y2 -0.001108 0.000709 0.000773 0.000405 0.000184 -0.000431 2C 1dxy -0.000001 -0.001354 -0.001951 -0.001246 0.001147 0.001124 2C 2dz2 0.004011 -0.000154 0.001511 0.001355 -0.002901 -0.000370 2C 2dxz 0.002275 0.000041 -0.002455 -0.001465 -0.001848 0.001030 2C 2dyz 0.003225 -0.003544 0.000518 0.001143 0.002321 -0.000772 2C 2dx2y2 -0.001265 0.001870 0.000339 -0.000176 -0.001482 0.000245 2C 2dxy 0.000475 -0.000931 -0.002686 -0.001629 0.000560 0.001361 2C 1f0 0.000441 0.000077 0.000558 0.000336 -0.000522 -0.000192 2C 1f+1 0.000595 -0.000414 -0.000539 -0.000158 -0.000117 0.000128 2C 1f-1 0.000805 -0.000440 0.000158 0.000321 -0.000065 -0.000175 2C 1f+2 -0.000425 0.000695 -0.000169 -0.000249 -0.000525 0.000162 2C 1f-2 0.000208 -0.000055 -0.000543 -0.000340 -0.000111 0.000215 2C 1f+3 0.000192 -0.000125 -0.000061 -0.000072 0.000007 -0.000088 2C 1f-3 0.000076 -0.000288 0.000199 0.000198 0.000327 -0.000267 3C 1s -0.002512 -0.003138 0.000008 -0.000664 0.000091 -0.001221 3C 2s -0.005583 -0.006988 0.000015 -0.001489 0.000198 -0.002710 3C 3s 0.007642 0.010505 0.000095 0.002093 -0.000022 0.004628 3C 4s 0.021772 0.022325 -0.000453 0.005735 -0.001997 0.005398 3C 5s -0.006730 0.002249 -0.006073 -0.014633 -0.019321 0.012902 3C 1pz 0.003380 0.041501 -0.006868 0.016507 0.034453 0.018376 3C 1px 0.012090 0.029257 0.024577 -0.025228 0.007289 -0.020011 3C 1py -0.059151 -0.046088 0.004763 -0.016669 0.021615 -0.019184 3C 2pz 0.005223 0.035691 -0.006117 0.013546 0.026456 0.015612 3C 2px 0.011743 0.025395 0.019928 -0.019892 0.005101 -0.018012 3C 2py -0.053554 -0.041606 0.004096 -0.014249 0.017724 -0.015528 3C 3pz 0.002649 0.011818 -0.000392 0.005026 0.009731 0.004547 3C 3px 0.003487 0.007710 0.003098 -0.009255 0.001422 -0.006212 3C 3py -0.019337 -0.018145 0.002613 -0.002952 0.013302 -0.008862 3C 1dz2 -0.000066 -0.000551 0.001046 -0.001251 -0.000800 -0.001101 3C 1dxz 0.000416 0.000884 -0.001267 0.001510 0.000463 0.001365 3C 1dyz -0.003097 -0.001359 -0.000248 -0.000107 0.002233 -0.000226 3C 1dx2y2 -0.000278 -0.002948 -0.000873 0.000500 -0.002352 0.000004 3C 1dxy -0.001348 -0.001516 0.000262 -0.000670 0.000101 -0.000485 3C 2dz2 0.000933 -0.000731 0.001110 -0.001441 -0.002435 -0.000683 3C 2dxz 0.001615 0.001310 -0.001485 0.002062 -0.000802 0.001058 3C 2dyz -0.004760 -0.002078 -0.000715 0.000303 0.002510 0.000546 3C 2dx2y2 -0.001371 -0.004131 -0.001268 0.000915 -0.002319 -0.000035 3C 2dxy -0.002020 -0.001878 0.001603 -0.002627 0.000081 -0.000867 3C 1f0 -0.000238 -0.000387 -0.000052 0.000041 -0.000111 0.000082 3C 1f+1 0.000229 -0.000039 0.000098 -0.000167 -0.000357 -0.000149 3C 1f-1 -0.000426 0.000063 -0.000174 0.000163 0.000616 0.000106 3C 1f+2 -0.000316 -0.000403 -0.000287 0.000170 -0.000049 0.000016 3C 1f-2 -0.000723 -0.000445 0.000303 -0.000464 0.000340 -0.000286 3C 1f+3 0.000415 0.000539 -0.000324 0.000636 0.000092 0.000224 3C 1f-3 -0.000461 -0.000611 -0.000381 0.000307 -0.000150 0.000056 4C 1s 0.000122 0.000897 -0.000107 0.000260 -0.000014 0.001254 4C 2s 0.000149 0.002043 -0.000239 0.000599 -0.000035 0.002778 4C 3s -0.000368 -0.003426 0.001072 -0.002076 0.000107 -0.005537 4C 4s -0.005293 -0.000802 -0.003230 0.002237 0.000298 -0.002722 4C 5s 0.007241 0.005885 -0.001025 0.012166 -0.008589 0.001368 4C 1pz -0.045289 0.050656 0.000585 -0.012151 -0.028227 0.024844 4C 1px 0.000170 0.024960 -0.001386 -0.000530 -0.019064 -0.039203 4C 1py -0.056477 0.004815 -0.000550 -0.006387 0.049129 -0.008854 4C 2pz -0.022241 0.033323 -0.000868 -0.005721 -0.023494 0.018417 4C 2px 0.001370 0.015795 0.001678 0.001902 -0.015747 -0.026906 4C 2py -0.036397 -0.000649 -0.000054 -0.002225 0.041052 -0.005978 4C 3pz -0.025789 0.011094 0.000660 -0.005478 0.001863 -0.002731 4C 3px -0.005835 0.000148 -0.005869 -0.002170 -0.005974 0.013192 4C 3py -0.020359 0.000909 -0.002096 -0.002289 0.029043 0.002045 4C 1dz2 0.005122 -0.002861 -0.001591 -0.001397 -0.002085 0.002917 4C 1dxz 0.004289 -0.000789 0.003006 0.004305 -0.001258 -0.007637 4C 1dyz 0.003272 -0.003932 -0.000590 0.001522 0.001173 -0.001109 4C 1dx2y2 -0.004238 0.005029 -0.000619 0.000199 -0.001569 0.001497 4C 1dxy -0.000807 0.001844 0.003847 0.000027 0.000074 -0.005038 4C 2dz2 0.004620 -0.005498 -0.002342 -0.003056 -0.003137 0.004198 4C 2dxz 0.004958 -0.002518 0.004438 0.006849 -0.002232 -0.012763 4C 2dyz 0.002650 -0.003824 -0.001470 0.002762 0.001317 -0.001366 4C 2dx2y2 -0.006996 0.006643 -0.001688 0.001183 -0.001400 0.002621 4C 2dxy -0.002456 0.003363 0.006318 -0.000864 0.000629 -0.007157 4C 1f0 0.000124 -0.001244 -0.001698 -0.001642 0.000567 0.002037 4C 1f+1 0.000664 -0.000785 0.001834 0.002106 0.000713 -0.002653 4C 1f-1 0.000181 -0.000249 -0.000894 -0.000108 -0.000098 0.001103 4C 1f+2 -0.000871 0.000759 0.000947 0.000720 -0.000058 -0.000715 4C 1f-2 0.000421 0.001179 0.002834 0.001464 -0.000756 -0.003130 4C 1f+3 -0.000586 -0.000003 0.002338 0.000725 0.000900 -0.001928 4C 1f-3 0.001451 -0.000028 0.000493 0.000224 -0.000992 0.000145 5C 1s 0.000140 -0.001151 0.000122 0.000293 -0.000027 -0.001479 5C 2s 0.000222 -0.002629 0.000273 0.000658 -0.000057 -0.003286 5C 3s -0.000336 0.004681 -0.001041 -0.002238 0.000370 0.006087 5C 4s -0.005597 -0.000021 0.002333 0.002161 -0.001702 0.005243 5C 5s -0.005739 0.001406 0.005050 0.007492 0.006447 -0.001451 5C 1pz -0.002059 -0.052278 -0.000295 -0.007411 -0.049436 0.003474 5C 1px -0.015795 -0.014244 -0.001361 -0.007293 -0.009085 -0.048137 5C 1py 0.059104 0.037838 0.000170 0.009942 -0.032986 -0.002643 5C 2pz 0.003885 -0.035053 -0.000687 -0.002218 -0.041912 0.001134 5C 2px -0.006998 -0.007886 0.001535 -0.005933 -0.007535 -0.032871 5C 2py 0.035882 0.019781 0.000053 0.002954 -0.026471 -0.001102 5C 3pz -0.007371 -0.009479 -0.001360 -0.008703 -0.028560 -0.003464 5C 3px -0.004426 -0.003181 -0.003635 -0.000239 -0.008999 0.017988 5C 3py 0.020671 0.011827 0.002039 0.010877 0.000095 0.001160 5C 1dz2 0.002445 -0.000192 -0.000007 0.002218 -0.002270 0.002787 5C 1dxz 0.003476 0.004257 -0.000304 -0.002312 -0.000720 -0.002347 5C 1dyz -0.002838 -0.001190 0.001307 -0.002016 0.001318 -0.003896 5C 1dx2y2 -0.003846 -0.006014 0.001615 -0.003494 -0.001595 -0.006550 5C 1dxy -0.002550 -0.004990 -0.003914 0.001718 -0.000044 0.005221 5C 2dz2 0.002851 0.002568 0.000339 0.003702 -0.002623 0.005302 5C 2dxz 0.003719 0.007043 -0.001588 -0.004236 0.000043 -0.002880 5C 2dyz -0.000915 -0.000620 0.001997 -0.002906 0.001986 -0.006263 5C 2dx2y2 -0.005261 -0.007741 0.002631 -0.005090 -0.003040 -0.010724 5C 2dxy -0.002552 -0.006868 -0.007195 0.002444 -0.000437 0.007653 5C 1f0 0.000007 0.000552 -0.000147 0.001086 0.000458 0.000674 5C 1f+1 -0.000128 0.001251 -0.000188 -0.000336 0.001136 0.000233 5C 1f-1 0.000042 0.000317 0.000591 -0.001277 0.000126 -0.001469 5C 1f+2 0.000444 0.000051 0.001588 -0.002421 -0.000853 -0.002621 5C 1f-2 -0.000543 -0.001114 -0.000513 0.001021 -0.000088 0.001725 5C 1f+3 0.000840 0.001143 0.002159 -0.001403 -0.000182 -0.002130 5C 1f-3 -0.001513 0.000284 0.002115 -0.002402 0.000966 -0.002913 6C 1s -0.000120 0.001166 0.000093 0.000318 -0.000038 0.001456 6C 2s -0.000178 0.002660 0.000209 0.000712 -0.000081 0.003235 6C 3s 0.000248 -0.004697 -0.000959 -0.002295 0.000431 -0.005949 6C 4s 0.005543 -0.000306 0.002640 0.001871 -0.001738 -0.005410 6C 5s 0.005688 -0.001697 0.005002 0.007653 0.006477 0.000415 6C 1pz -0.002178 -0.052278 0.000267 0.007256 0.049494 0.003230 6C 1px -0.015810 -0.014177 0.001425 0.007452 0.008823 -0.048202 6C 1py 0.059069 0.037906 -0.000447 -0.009757 0.032947 -0.002641 6C 2pz 0.003754 -0.035010 0.000622 0.002107 0.041955 0.001052 6C 2px -0.007006 -0.007961 -0.001472 0.006028 0.007360 -0.032947 6C 2py 0.035907 0.019798 -0.000221 -0.002836 0.026448 -0.001255 6C 3pz -0.007345 -0.009129 0.001232 0.008765 0.028557 -0.003188 6C 3px -0.004472 -0.003158 0.003453 0.000426 0.008919 0.017919 6C 3py 0.020587 0.011344 -0.001849 -0.011115 -0.000090 0.000800 6C 1dz2 -0.002456 0.000182 0.000012 0.002207 -0.002266 -0.002782 6C 1dxz -0.003465 -0.004259 -0.000280 -0.002332 -0.000721 0.002365 6C 1dyz 0.002850 0.001193 0.001278 -0.002010 0.001322 0.003891 6C 1dx2y2 0.003878 0.006016 0.001597 -0.003476 -0.001593 0.006573 6C 1dxy 0.002541 0.005003 -0.003927 0.001742 -0.000064 -0.005206 6C 2dz2 -0.002866 -0.002588 0.000352 0.003680 -0.002598 -0.005262 6C 2dxz -0.003728 -0.007010 -0.001579 -0.004267 0.000017 0.002936 6C 2dyz 0.000938 0.000673 0.001928 -0.002852 0.002002 0.006258 6C 2dx2y2 0.005311 0.007765 0.002607 -0.005050 -0.003049 0.010720 6C 2dxy 0.002546 0.006896 -0.007205 0.002488 -0.000473 -0.007626 6C 1f0 0.000017 0.000555 0.000148 -0.001080 -0.000463 0.000672 6C 1f+1 -0.000127 0.001248 0.000188 0.000338 -0.001130 0.000228 6C 1f-1 0.000033 0.000315 -0.000589 0.001273 -0.000127 -0.001464 6C 1f+2 0.000426 0.000050 -0.001588 0.002421 0.000859 -0.002629 6C 1f-2 -0.000532 -0.001113 0.000511 -0.001020 0.000095 0.001726 6C 1f+3 0.000828 0.001140 -0.002154 0.001396 0.000188 -0.002123 6C 1f-3 -0.001528 0.000287 -0.002117 0.002409 -0.000963 -0.002917 7C 1s -0.000104 -0.000917 -0.000052 0.000302 -0.000023 -0.001233 7C 2s -0.000108 -0.002087 -0.000123 0.000689 -0.000055 -0.002730 7C 3s 0.000316 0.003481 0.000934 -0.002177 0.000151 0.005401 7C 4s 0.005054 0.001099 -0.003888 0.001759 0.000294 0.003019 7C 5s -0.007167 -0.005421 -0.001520 0.011955 -0.008483 -0.001828 7C 1pz -0.045332 0.050454 -0.000211 0.012350 0.028122 0.024829 7C 1px -0.000002 0.025222 0.001401 0.000303 0.019342 -0.039082 7C 1py -0.056520 0.004886 0.001044 0.006298 -0.049140 -0.009071 7C 2pz -0.022300 0.033289 0.000963 0.005776 0.023463 0.018386 7C 2px 0.001153 0.015927 -0.001655 -0.002117 0.015951 -0.026897 7C 2py -0.036489 -0.000580 0.000309 0.002107 -0.041057 -0.006203 7C 3pz -0.025762 0.010624 -0.000759 0.005563 -0.001902 -0.003804 7C 3px -0.005875 0.000136 0.005900 0.002292 0.006103 0.013150 7C 3py -0.020422 0.000693 0.002341 0.002307 -0.029022 0.001471 7C 1dz2 -0.005139 0.002896 -0.001563 -0.001425 -0.002072 -0.002942 7C 1dxz -0.004280 0.000760 0.003025 0.004304 -0.001267 0.007601 7C 1dyz -0.003298 0.003919 -0.000573 0.001526 0.001177 0.001100 7C 1dx2y2 0.004219 -0.005037 -0.000642 0.000209 -0.001579 -0.001485 7C 1dxy 0.000879 -0.001846 0.003839 0.000049 0.000066 0.005043 7C 2dz2 -0.004653 0.005546 -0.002380 -0.003175 -0.003115 -0.004277 7C 2dxz -0.004943 0.002507 0.004413 0.006809 -0.002218 0.012695 7C 2dyz -0.002728 0.003845 -0.001543 0.002692 0.001304 0.001387 7C 2dx2y2 0.006944 -0.006662 -0.001677 0.001251 -0.001448 -0.002550 7C 2dxy 0.002602 -0.003334 0.006304 -0.000810 0.000664 0.007221 7C 1f0 0.000131 -0.001242 0.001700 0.001644 -0.000556 0.002051 7C 1f+1 0.000658 -0.000778 -0.001844 -0.002120 -0.000719 -0.002647 7C 1f-1 0.000184 -0.000247 0.000889 0.000107 0.000090 0.001106 7C 1f+2 -0.000870 0.000748 -0.000926 -0.000711 0.000049 -0.000714 7C 1f-2 0.000398 0.001181 -0.002835 -0.001469 0.000763 -0.003126 7C 1f+3 -0.000607 -0.000010 -0.002321 -0.000724 -0.000903 -0.001926 7C 1f-3 0.001447 -0.000030 -0.000524 -0.000227 0.000989 0.000146 8C 1s 0.002518 0.003144 -0.000014 -0.000645 0.000090 0.001220 8C 2s 0.005597 0.007001 -0.000033 -0.001448 0.000195 0.002708 8C 3s -0.007675 -0.010539 0.000178 0.002015 -0.000024 -0.004609 8C 4s -0.021760 -0.022287 -0.000359 0.005715 -0.001960 -0.005506 8C 5s 0.006660 -0.002730 -0.005603 -0.015184 -0.019309 -0.012597 8C 1pz 0.003554 0.041505 0.006844 -0.016328 -0.034496 0.018448 8C 1px 0.011962 0.029311 -0.024633 0.025250 -0.007138 -0.019969 8C 1py -0.059229 -0.046151 -0.004415 0.016489 -0.021575 -0.019274 8C 2pz 0.005354 0.035673 0.006083 -0.013411 -0.026493 0.015670 8C 2px 0.011663 0.025456 -0.019978 0.019901 -0.005002 -0.017964 8C 2py -0.053587 -0.041619 -0.003820 0.014132 -0.017674 -0.015649 8C 3pz 0.002658 0.011832 0.000399 -0.004872 -0.009760 0.004568 8C 3px 0.003460 0.007810 -0.003050 0.009256 -0.001323 -0.006089 8C 3py -0.019357 -0.018260 -0.002373 0.002836 -0.013267 -0.008896 8C 1dz2 0.000100 0.000542 0.001027 -0.001225 -0.000768 0.001083 8C 1dxz -0.000456 -0.000865 -0.001288 0.001529 0.000427 -0.001388 8C 1dyz 0.003098 0.001364 -0.000285 -0.000081 0.002242 0.000207 8C 1dx2y2 0.000267 0.002946 -0.000856 0.000485 -0.002361 0.000020 8C 1dxy 0.001335 0.001539 0.000249 -0.000658 0.000059 0.000487 8C 2dz2 -0.000914 0.000714 0.001118 -0.001435 -0.002428 0.000691 8C 2dxz -0.001641 -0.001288 -0.001487 0.002066 -0.000818 -0.001067 8C 2dyz 0.004742 0.002068 -0.000736 0.000304 0.002507 -0.000540 8C 2dx2y2 0.001349 0.004120 -0.001266 0.000904 -0.002324 0.000049 8C 2dxy 0.002016 0.001887 0.001599 -0.002621 0.000044 0.000889 8C 1f0 -0.000236 -0.000390 0.000051 -0.000038 0.000116 0.000080 8C 1f+1 0.000227 -0.000035 -0.000102 0.000170 0.000356 -0.000151 8C 1f-1 -0.000426 0.000063 0.000175 -0.000162 -0.000618 0.000106 8C 1f+2 -0.000308 -0.000395 0.000287 -0.000169 0.000047 0.000017 8C 1f-2 -0.000721 -0.000445 -0.000299 0.000460 -0.000336 -0.000288 8C 1f+3 0.000425 0.000541 0.000321 -0.000632 -0.000091 0.000228 8C 1f-3 -0.000457 -0.000610 0.000387 -0.000311 0.000148 0.000056 9C 1s 0.003027 -0.002593 -0.000066 -0.000648 -0.000073 -0.001043 9C 2s 0.006764 -0.005759 -0.000149 -0.001457 -0.000164 -0.002315 9C 3s -0.009859 0.008646 0.000073 0.002060 0.000107 0.003735 9C 4s -0.023751 0.018359 0.001411 0.005911 0.001074 0.006119 9C 5s 0.016354 0.003543 -0.000981 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0.000201 -0.000574 35O 1f+2 0.000042 0.000104 0.000322 -0.000070 0.000089 0.000405 35O 1f-2 -0.000037 0.000149 -0.000021 0.000003 0.000121 -0.000238 35O 1f+3 -0.000520 -0.000365 -0.000077 0.000212 -0.000720 -0.000333 35O 1f-3 -0.000173 0.000462 -0.000136 0.000005 0.000375 -0.000466 90 91 92 93 94 95 -0.29849 -0.29574 -0.29365 -0.28759 -0.28599 -0.27978 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.003050 0.000195 -0.001746 -0.000117 -0.000951 0.000046 0Cu 2s 0.009192 -0.000597 0.005284 0.000355 0.002931 -0.000145 0Cu 3s -0.024424 0.001551 -0.013952 -0.000931 -0.007478 0.000359 0Cu 4s -0.024112 0.001647 -0.014187 -0.000885 -0.007545 0.000406 0Cu 5s 0.132210 -0.010656 0.076228 0.003773 0.033033 -0.001848 0Cu 6s -0.024121 0.002268 -0.013024 -0.001519 -0.022088 -0.000417 0Cu 1pz 0.005251 -0.006041 0.002685 0.019526 0.000571 -0.000217 0Cu 1px -0.015780 -0.000858 -0.009402 0.006371 -0.003093 0.000054 0Cu 1py 0.002342 0.000379 -0.005203 0.000183 0.019345 -0.000649 0Cu 2pz -0.014545 0.016631 -0.007522 -0.054808 -0.001557 0.000604 0Cu 2px 0.043781 0.002326 0.026154 -0.017904 0.008575 -0.000145 0Cu 2py -0.006415 -0.000992 0.014348 -0.000532 -0.054368 0.001823 0Cu 3pz -0.001483 0.003113 0.000097 -0.000384 -0.000427 0.000047 0Cu 3px 0.003747 0.000856 0.001651 0.000083 0.001110 -0.000062 0Cu 3py -0.001760 -0.000691 0.002338 0.000152 0.000255 -0.000006 0Cu 1dz2 -0.090720 0.066342 -0.045532 -0.111455 -0.007695 0.232351 0Cu 1dxz -0.120387 -0.089850 -0.112978 0.179645 0.014346 0.107342 0Cu 1dyz -0.030398 -0.028062 0.024451 0.036675 -0.073973 -0.114389 0Cu 1dx2y2 0.177455 -0.058161 0.151649 0.068347 -0.057257 0.164997 0Cu 1dxy 0.090574 0.010143 -0.082431 0.016708 0.215330 0.016137 0Cu 2dz2 -0.050606 0.037635 -0.025150 -0.062641 -0.004294 0.129942 0Cu 2dxz -0.067025 -0.051161 -0.063158 0.101062 0.008187 0.060057 0Cu 2dyz -0.017169 -0.015992 0.013903 0.020749 -0.041533 -0.064021 0Cu 2dx2y2 0.098719 -0.032883 0.084721 0.038435 -0.032382 0.092289 0Cu 2dxy 0.051272 0.005757 -0.047020 0.009382 0.120973 0.009007 0Cu 3dz2 -0.029478 0.019710 -0.015316 -0.034320 -0.002344 0.067057 0Cu 3dxz -0.039648 -0.026011 -0.035951 0.054949 0.004079 0.030633 0Cu 3dyz -0.009031 -0.007908 0.007156 0.010961 -0.022584 -0.032392 0Cu 3dx2y2 0.058587 -0.017494 0.048689 0.020869 -0.017306 0.047520 0Cu 3dxy 0.026081 0.003070 -0.024194 0.005327 0.066008 0.004786 0Cu 4pz 0.026459 -0.040285 0.005738 0.076984 0.005371 -0.000934 0Cu 4px -0.072535 -0.008722 -0.039018 0.023884 -0.019791 0.000830 0Cu 4py 0.020435 0.007534 -0.030393 -0.001114 0.070485 -0.002578 0Cu 4dz2 0.007269 0.001617 0.001110 0.000571 -0.000818 -0.014990 0Cu 4dxz 0.007738 -0.009712 0.001773 0.000504 0.002627 -0.005319 0Cu 4dyz -0.003757 -0.011191 0.000637 0.002943 0.000426 -0.003227 0Cu 4dx2y2 -0.013336 -0.001182 -0.002553 0.000708 -0.003470 -0.007625 0Cu 4dxy 0.017680 -0.004226 0.004547 -0.000245 -0.005555 -0.004709 0Cu 1f0 -0.000715 -0.000709 0.000186 -0.000318 0.000677 -0.000127 0Cu 1f+1 0.000236 -0.000514 0.000200 0.000131 0.000034 0.000079 0Cu 1f-1 -0.000409 0.000619 0.000803 0.000797 0.000806 0.000027 0Cu 1f+2 0.000286 -0.000679 0.000628 -0.000936 0.000164 0.000062 0Cu 1f-2 -0.000101 0.000033 0.000494 -0.000081 0.000733 -0.000114 0Cu 1f+3 0.000551 0.000276 0.000481 0.000449 -0.000494 -0.000116 0Cu 1f-3 0.000522 -0.000110 -0.000231 -0.000057 0.000174 -0.000024 1Cu 1s -0.003060 0.000193 -0.001760 0.000112 0.000958 -0.000045 1Cu 2s 0.009225 -0.000588 0.005328 -0.000338 -0.002952 0.000141 1Cu 3s -0.024503 0.001529 -0.014059 0.000889 0.007530 -0.000349 1Cu 4s -0.024187 0.001628 -0.014297 0.000847 0.007606 -0.000388 1Cu 5s 0.132545 -0.010562 0.076621 -0.003625 -0.033400 0.001672 1Cu 6s -0.024431 0.002224 -0.013182 0.001544 0.022195 0.000485 1Cu 1pz -0.005365 0.006032 -0.002416 0.019584 0.000742 -0.000170 1Cu 1px 0.015728 0.000867 0.009476 0.006375 -0.003104 0.000068 1Cu 1py -0.002269 -0.000449 0.005259 0.000168 0.019344 -0.000673 1Cu 2pz 0.014868 -0.016607 0.006768 -0.054973 -0.002038 0.000472 1Cu 2px -0.043636 -0.002353 -0.026359 -0.017917 0.008604 -0.000185 1Cu 2py 0.006214 0.001189 -0.014505 -0.000494 -0.054366 0.001892 1Cu 3pz 0.001479 -0.003097 -0.000107 -0.000365 -0.000429 0.000038 1Cu 3px -0.003751 -0.000847 -0.001669 0.000082 0.001119 -0.000065 1Cu 3py 0.001745 0.000684 -0.002328 0.000202 0.000254 -0.000002 1Cu 1dz2 -0.090897 0.067303 -0.043942 0.112077 0.008813 -0.231333 1Cu 1dxz -0.119005 -0.089566 -0.115380 -0.179245 -0.015141 -0.107848 1Cu 1dyz -0.029571 -0.028261 0.024624 -0.037104 0.073928 0.114823 1Cu 1dx2y2 0.177897 -0.057166 0.150363 -0.068894 0.056095 -0.165199 1Cu 1dxy 0.090239 0.009525 -0.082573 -0.015547 -0.215325 -0.015466 1Cu 2dz2 -0.050702 0.038168 -0.024259 0.062989 0.004918 -0.129369 1Cu 2dxz -0.066249 -0.050996 -0.064506 -0.100838 -0.008640 -0.060341 1Cu 2dyz -0.016697 -0.016103 0.013994 -0.020993 0.041503 0.064259 1Cu 2dx2y2 0.098969 -0.032327 0.083996 -0.038746 0.031735 -0.092402 1Cu 2dxy 0.051078 0.005407 -0.047099 -0.008720 -0.120973 -0.008631 1Cu 3dz2 -0.029549 0.020026 -0.014806 0.034504 0.002674 -0.066778 1Cu 3dxz -0.039191 -0.025952 -0.036692 -0.054817 -0.004280 -0.030788 1Cu 3dyz -0.008789 -0.007965 0.007232 -0.011088 0.022566 0.032522 1Cu 3dx2y2 0.058713 -0.017181 0.048295 -0.021045 0.016937 -0.047596 1Cu 3dxy 0.026001 0.002897 -0.024256 -0.004997 -0.066010 -0.004592 1Cu 4pz -0.026761 0.040044 -0.004604 0.077056 0.006086 -0.000727 1Cu 4px 0.072413 0.008691 0.039420 0.023943 -0.019831 0.000871 1Cu 4py -0.020036 -0.007750 0.030485 -0.001476 0.070467 -0.002682 1Cu 4dz2 0.007446 0.001484 0.001577 -0.000520 0.000909 0.015186 1Cu 4dxz 0.007410 -0.009693 0.001616 -0.000498 -0.002705 0.005292 1Cu 4dyz -0.003571 -0.011183 0.000743 -0.002934 -0.000202 0.003291 1Cu 4dx2y2 -0.013362 -0.001027 -0.002934 -0.000769 0.003541 0.007801 1Cu 4dxy 0.017793 -0.004176 0.004613 0.000314 0.005540 0.004775 1Cu 1f0 0.000719 0.000704 -0.000192 -0.000307 0.000676 -0.000125 1Cu 1f+1 -0.000236 0.000513 -0.000198 0.000134 0.000039 0.000081 1Cu 1f-1 0.000405 -0.000624 -0.000786 0.000820 0.000811 0.000026 1Cu 1f+2 -0.000277 0.000676 -0.000640 -0.000932 0.000160 0.000062 1Cu 1f-2 0.000101 -0.000037 -0.000494 -0.000070 0.000733 -0.000112 1Cu 1f+3 -0.000553 -0.000273 -0.000472 0.000453 -0.000489 -0.000114 1Cu 1f-3 -0.000521 0.000110 0.000229 -0.000064 0.000174 -0.000025 2C 1s -0.001452 0.000108 -0.000903 0.007600 0.005232 -0.000288 2C 2s -0.003263 0.000246 -0.002043 0.016855 0.011598 -0.000639 2C 3s 0.004913 -0.000329 0.003157 -0.029902 -0.020493 0.001033 2C 4s 0.012006 -0.001083 0.007090 -0.032086 -0.021962 0.001754 2C 5s -0.027515 0.009194 -0.011305 0.030134 0.020205 0.001068 2C 1pz 0.021316 -0.003675 0.014943 -0.081671 -0.063428 0.004473 2C 1px 0.002978 0.004172 -0.001852 -0.016537 -0.012985 -0.001488 2C 1py 0.013526 0.001033 0.005858 -0.051931 -0.021152 0.000053 2C 2pz 0.020220 -0.002448 0.014141 -0.064248 -0.050578 0.002787 2C 2px 0.002422 0.001393 -0.000765 -0.012714 -0.009846 0.001374 2C 2py 0.011628 0.000045 0.005690 -0.040970 -0.016127 0.001045 2C 3pz -0.003420 -0.004761 0.011501 -0.016272 -0.010636 0.012029 2C 3px 0.017250 0.011095 -0.023665 -0.009733 -0.006844 -0.026448 2C 3py 0.008683 0.006716 -0.004184 0.007816 0.003970 -0.008706 2C 1dz2 0.000857 -0.000142 0.000092 -0.002926 -0.001107 -0.000052 2C 1dxz 0.000117 0.000193 0.000640 -0.001751 -0.000376 0.000179 2C 1dyz 0.000690 -0.000237 0.000677 -0.002947 -0.002739 0.000355 2C 1dx2y2 -0.000587 -0.000147 -0.000018 0.001509 0.001035 0.000223 2C 1dxy 0.000463 0.000566 0.000117 -0.000224 -0.000892 -0.000410 2C 2dz2 0.000984 0.000950 0.001084 -0.001811 0.001052 0.000106 2C 2dxz 0.001187 -0.001559 -0.000276 -0.001611 -0.000129 -0.000257 2C 2dyz 0.001749 -0.000816 0.001552 -0.000044 -0.001579 0.000580 2C 2dx2y2 -0.000741 -0.000733 -0.000362 0.001432 0.002321 0.000412 2C 2dxy 0.001046 0.000105 -0.000558 0.000534 -0.000254 -0.001319 2C 1f0 0.000308 0.000202 -0.000125 -0.000339 0.000087 -0.000095 2C 1f+1 0.000194 -0.000207 0.000397 -0.000650 -0.000440 0.000119 2C 1f-1 0.000289 -0.000181 0.000368 -0.000437 -0.000246 0.000119 2C 1f+2 -0.000393 -0.000035 -0.000103 0.000487 0.000583 0.000007 2C 1f-2 0.000205 0.000119 -0.000037 0.000013 0.000017 -0.000112 2C 1f+3 0.000188 0.000264 -0.000156 -0.000155 -0.000116 -0.000162 2C 1f-3 0.000144 0.000078 0.000041 -0.000201 -0.000268 -0.000018 3C 1s -0.001469 0.000094 -0.000928 0.005410 -0.007443 0.000237 3C 2s -0.003294 0.000219 -0.002084 0.011977 -0.016497 0.000522 3C 3s 0.004717 -0.000522 0.003150 -0.021061 0.029171 -0.000906 3C 4s 0.013377 0.000251 0.007568 -0.022776 0.031743 -0.001057 3C 5s -0.026456 -0.014609 -0.010468 0.011848 -0.035837 0.000275 3C 1pz 0.008696 0.002318 0.009170 -0.018745 0.043769 -0.003583 3C 1px 0.013129 -0.003809 0.004087 -0.017071 0.031360 0.000907 3C 1py -0.021082 0.001724 -0.012156 0.066506 -0.078518 0.001861 3C 2pz 0.008819 0.001171 0.007089 -0.014707 0.035154 -0.001132 3C 2px 0.010426 -0.002229 0.006183 -0.013687 0.025370 -0.002101 3C 2py -0.020221 0.001677 -0.011503 0.052721 -0.062258 0.001158 3C 3pz -0.001737 0.012134 0.009760 0.002467 -0.008559 -0.013432 3C 3px 0.007449 -0.029970 -0.006812 0.002300 -0.003057 0.024261 3C 3py -0.005305 0.000638 -0.002011 0.016605 -0.017170 0.001980 3C 1dz2 -0.000212 0.000123 0.000259 0.000059 -0.000479 -0.000254 3C 1dxz 0.000478 -0.000254 -0.000357 -0.000821 0.001272 0.000389 3C 1dyz -0.000718 0.000260 -0.000571 0.002706 -0.002242 0.000040 3C 1dx2y2 -0.000576 0.000151 -0.000750 0.001035 -0.003148 0.000218 3C 1dxy -0.000646 -0.000581 -0.000225 0.001525 -0.001979 0.000287 3C 2dz2 -0.000189 0.000423 0.000285 -0.002310 0.000525 -0.000764 3C 2dxz 0.000832 -0.000916 -0.000208 -0.001584 0.000922 0.001190 3C 2dyz -0.002539 -0.000332 -0.000645 0.001776 -0.000584 0.000129 3C 2dx2y2 -0.001867 -0.000469 -0.000556 0.000361 -0.003204 0.000411 3C 2dxy 0.000113 0.000515 -0.002290 0.000600 -0.000767 0.000214 3C 1f0 -0.000296 0.000175 0.000072 0.000038 -0.000178 -0.000104 3C 1f+1 0.000225 -0.000202 -0.000121 -0.000189 0.000039 0.000099 3C 1f-1 -0.000041 -0.000097 -0.000133 0.000390 -0.000121 0.000063 3C 1f+2 -0.000210 -0.000068 -0.000246 0.000050 -0.000167 0.000082 3C 1f-2 -0.000402 0.000171 -0.000075 0.000561 -0.000507 -0.000084 3C 1f+3 0.000224 0.000309 0.000391 -0.000285 0.000435 -0.000119 3C 1f-3 -0.000377 0.000141 -0.000150 0.000386 -0.000725 0.000000 4C 1s 0.002322 -0.000128 0.001654 0.007908 0.005197 -0.000231 4C 2s 0.005122 -0.000303 0.003672 0.017543 0.011515 -0.000499 4C 3s -0.011988 0.000100 -0.008072 -0.032170 -0.021106 0.001286 4C 4s -0.001232 0.004560 -0.003563 -0.034240 -0.022176 -0.001523 4C 5s 0.026421 0.008087 0.013162 -0.040050 -0.012305 0.000083 4C 1pz -0.018589 -0.004978 -0.019490 0.035715 0.040512 -0.002294 4C 1px -0.019162 0.021355 0.010899 0.003174 0.016955 -0.000119 4C 1py -0.019654 0.005033 -0.006717 0.044623 0.001238 -0.000242 4C 2pz -0.005645 -0.002655 -0.008626 0.029970 0.033874 -0.002302 4C 2px -0.009795 0.012376 0.008416 0.000545 0.014045 0.000524 4C 2py -0.007841 0.003505 -0.001454 0.037635 0.001570 -0.000542 4C 3pz -0.013314 0.009233 -0.018446 0.061337 0.048070 -0.007714 4C 3px -0.014607 0.009571 0.022083 0.012607 0.010922 0.018975 4C 3py -0.015552 0.006842 -0.001596 0.032345 0.027129 0.004827 4C 1dz2 0.004628 0.002074 -0.002140 -0.009229 -0.005634 -0.002578 4C 1dxz -0.003213 -0.003032 0.005366 -0.007644 -0.003565 0.004411 4C 1dyz -0.001156 -0.004239 0.004260 -0.007803 -0.005914 0.003808 4C 1dx2y2 -0.005526 -0.005168 0.003320 0.010141 0.007858 0.004229 4C 1dxy 0.003702 0.009722 -0.006663 0.002250 0.001907 -0.007134 4C 2dz2 0.005815 0.004934 -0.003896 -0.014357 -0.011288 -0.004852 4C 2dxz -0.006576 -0.007605 0.006269 -0.013952 -0.007803 0.008310 4C 2dyz -0.003663 -0.006950 0.005944 -0.012135 -0.007501 0.007112 4C 2dx2y2 -0.007076 -0.008844 0.007291 0.020087 0.014040 0.008469 4C 2dxy 0.008792 0.016000 -0.011873 0.005309 0.004226 -0.014532 4C 1f0 0.001661 0.001178 -0.001102 -0.000103 -0.000659 -0.001365 4C 1f+1 -0.001030 -0.001268 0.001571 -0.000164 -0.000188 0.001425 4C 1f-1 -0.000293 -0.001362 0.000979 0.000404 0.000223 0.000938 4C 1f+2 -0.001066 -0.000670 0.000280 0.000101 0.000295 0.000686 4C 1f-2 0.000219 0.001752 -0.000813 0.000016 0.000851 -0.000959 4C 1f+3 0.000987 0.002266 -0.001740 0.000460 -0.000040 -0.001716 4C 1f-3 0.000870 0.000378 -0.000326 -0.000567 0.000117 -0.000483 5C 1s 0.002283 -0.000200 0.001640 0.005584 -0.007492 0.000193 5C 2s 0.005073 -0.000471 0.003609 0.012367 -0.016630 0.000444 5C 3s -0.011971 0.001780 -0.008389 -0.022763 0.030791 -0.000778 5C 4s -0.000701 -0.004296 -0.000368 -0.022567 0.030975 -0.001010 5C 5s 0.030439 -0.005674 0.018684 -0.007633 0.038858 -0.001917 5C 1pz -0.019753 -0.005953 -0.006159 -0.002351 -0.040760 0.002061 5C 1px 0.008457 0.020359 -0.018036 0.008612 -0.015551 0.000269 5C 1py 0.027306 0.001936 0.011725 -0.044969 0.034305 -0.000703 5C 2pz -0.007924 -0.004305 -0.001261 -0.001770 -0.033817 0.001910 5C 2px 0.005683 0.012091 -0.009873 0.008796 -0.014020 -0.000940 5C 2py 0.009225 0.002135 0.002796 -0.036947 0.026574 -0.000917 5C 3pz -0.007548 -0.016616 -0.002044 0.020479 -0.032414 0.007067 5C 3px -0.002469 0.018761 -0.013477 0.013830 -0.023284 -0.014126 5C 3py 0.015475 0.014647 0.003223 -0.043133 0.066822 -0.002476 5C 1dz2 -0.002677 0.004638 0.004812 -0.003033 0.001925 -0.004007 5C 1dxz 0.006927 -0.008404 -0.006900 -0.005777 0.008230 0.006688 5C 1dyz -0.000117 0.001007 -0.000514 0.004130 -0.004210 -0.000208 5C 1dx2y2 -0.001022 0.000680 -0.002093 0.008189 -0.012027 0.000515 5C 1dxy 0.000323 -0.008433 -0.006223 0.005186 -0.007907 0.005970 5C 2dz2 -0.005260 0.009259 0.006997 -0.005538 0.006500 -0.008064 5C 2dxz 0.009718 -0.014896 -0.012053 -0.009943 0.015397 0.013024 5C 2dyz -0.000567 0.001548 0.000127 0.004526 -0.005500 -0.000421 5C 2dx2y2 0.000479 -0.000636 -0.000153 0.017053 -0.021052 0.000957 5C 2dxy 0.004501 -0.013499 -0.011277 0.008646 -0.012255 0.011948 5C 1f0 -0.000911 0.001809 0.001382 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-0.000037 -0.000204 -0.000197 0.000001 32O 1dx2y2 0.001894 -0.000050 0.001452 0.000228 0.000397 -0.000001 32O 1dxy -0.000562 -0.000043 0.000003 -0.000072 0.000571 -0.000017 32O 2dz2 0.001402 -0.000849 0.001045 -0.001358 0.000648 0.000067 32O 2dxz -0.001720 0.001183 -0.001244 0.001862 -0.000308 -0.000042 32O 2dyz 0.001288 -0.001048 0.000324 -0.001260 -0.000624 0.000110 32O 2dx2y2 0.005961 -0.000184 0.004792 0.000801 0.001497 -0.000093 32O 2dxy -0.003975 -0.000282 -0.001651 -0.000465 0.001704 -0.000036 32O 1f0 0.000854 -0.000114 0.000572 -0.000094 0.000088 0.000007 32O 1f+1 -0.000732 -0.000047 -0.000555 -0.000209 -0.000121 0.000007 32O 1f-1 -0.000593 -0.000012 -0.000679 -0.000159 -0.000412 0.000032 32O 1f+2 -0.000252 0.000051 -0.000094 0.000091 0.000103 -0.000014 32O 1f-2 -0.000803 0.000196 -0.000698 0.000194 -0.000340 0.000008 32O 1f+3 0.000649 -0.000114 0.000665 -0.000045 0.000441 -0.000014 32O 1f-3 -0.000766 -0.000004 -0.000496 -0.000110 -0.000065 -0.000004 33O 1s 0.001280 -0.003520 -0.002895 0.004815 0.003428 -0.000197 33O 2s 0.003097 -0.008466 -0.006946 0.011761 0.008346 -0.000483 33O 3s -0.005478 0.013260 0.010485 -0.020596 -0.014258 0.000814 33O 4s -0.002747 0.018617 0.016002 -0.021497 -0.016541 0.001765 33O 5s -0.033093 0.026360 0.027140 -0.000610 0.001964 -0.006949 33O 1pz -0.072255 -0.081123 0.039879 -0.119719 -0.075109 -0.063647 33O 1px -0.053686 -0.017078 0.065752 -0.053370 -0.042451 -0.045542 33O 1py 0.061974 0.137917 -0.107456 -0.077021 -0.078003 0.110745 33O 2pz -0.061769 -0.069056 0.033220 -0.098373 -0.062118 -0.054020 33O 2px -0.044246 -0.015918 0.053857 -0.047029 -0.036961 -0.038411 33O 2py 0.052075 0.115107 -0.091506 -0.064820 -0.065583 0.093613 33O 3pz -0.039562 -0.053901 0.027992 -0.068133 -0.041789 -0.042256 33O 3px -0.034586 -0.005596 0.039111 -0.049323 -0.035593 -0.025104 33O 3py 0.041113 0.085751 -0.067585 -0.047113 -0.049425 0.066509 33O 1dz2 -0.000640 -0.000991 0.000507 -0.001127 -0.000208 -0.000969 33O 1dxz 0.000587 0.000780 0.000634 0.000796 0.000439 0.000128 33O 1dyz 0.000711 0.000668 -0.000827 -0.000055 -0.000519 0.000874 33O 1dx2y2 0.000273 0.000241 -0.000731 0.000229 0.000300 0.000333 33O 1dxy -0.000536 -0.001173 0.001287 0.000500 0.000929 -0.001153 33O 2dz2 -0.002034 -0.000694 0.001211 -0.001085 0.000909 -0.002560 33O 2dxz 0.002960 0.002944 0.000862 0.000790 0.000092 0.001168 33O 2dyz 0.000247 0.003216 -0.000104 0.002914 0.000481 0.002061 33O 2dx2y2 0.001339 0.001359 -0.002649 0.001280 0.000664 0.001046 33O 2dxy -0.001300 -0.002838 0.004038 0.000958 0.002722 -0.003046 33O 1f0 -0.000478 -0.000890 0.001012 -0.000612 -0.000348 -0.000516 33O 1f+1 0.000450 0.000831 -0.000400 0.000834 0.000275 0.000671 33O 1f-1 0.000352 0.000102 -0.000115 -0.000733 -0.000592 0.000219 33O 1f+2 -0.000435 -0.000447 -0.000092 0.000399 0.000333 -0.000037 33O 1f-2 -0.000645 -0.000937 0.000640 0.000304 0.000535 -0.000684 33O 1f+3 -0.000175 -0.000221 -0.000074 0.000367 0.000192 -0.000116 33O 1f-3 -0.000302 -0.000440 0.000628 0.000054 0.000316 -0.000576 34O 1s 0.001914 0.003198 -0.002826 0.003322 -0.004826 0.000088 34O 2s 0.004625 0.007693 -0.006774 0.008113 -0.011776 0.000219 34O 3s -0.007853 -0.012105 0.010109 -0.014178 0.020493 -0.000451 34O 4s -0.006577 -0.015807 0.016921 -0.015221 0.021512 0.000233 34O 5s -0.031937 -0.032721 0.014995 0.006664 0.002969 -0.005853 34O 1pz -0.089542 0.121798 0.107765 -0.071118 0.083281 0.098412 34O 1px -0.003167 0.055499 -0.007829 -0.018752 0.011917 0.021317 34O 1py -0.014766 0.099592 0.085764 0.076388 -0.136170 0.078747 34O 2pz -0.075178 0.103713 0.089498 -0.059832 0.070505 0.083135 34O 2px -0.003650 0.045475 -0.006589 -0.013210 0.007445 0.017632 34O 2py -0.012309 0.083188 0.073967 0.063702 -0.113960 0.066774 34O 3pz -0.053135 0.075609 0.069984 -0.046820 0.052419 0.059713 34O 3px 0.002062 0.038801 -0.003204 0.003504 -0.007287 0.011118 34O 3py -0.012885 0.059916 0.050641 0.047032 -0.086735 0.048637 34O 1dz2 0.000264 -0.000697 0.000190 0.000188 -0.000438 -0.000083 34O 1dxz -0.000808 0.001489 0.001104 -0.000950 0.000403 0.001241 34O 1dyz -0.000215 -0.000263 -0.000296 0.000014 0.000349 -0.000280 34O 1dx2y2 -0.000454 0.000944 -0.000278 -0.000472 -0.000007 0.000544 34O 1dxy -0.000361 0.000735 0.001363 0.000460 -0.001341 0.000940 34O 2dz2 0.001934 -0.002341 -0.000903 -0.000666 0.000895 -0.000409 34O 2dxz -0.002702 0.003288 0.003043 -0.002360 -0.000066 0.003452 34O 2dyz 0.000393 0.001361 -0.002003 -0.001576 0.003145 -0.000932 34O 2dx2y2 -0.000928 0.001876 -0.002014 -0.000768 -0.000118 0.000968 34O 2dxy 0.000484 0.003110 0.003179 -0.000752 -0.001315 0.002597 34O 1f0 0.000235 -0.000832 -0.000645 0.000629 -0.000519 -0.000605 34O 1f+1 -0.000093 0.000082 0.000440 0.000093 0.000063 0.000058 34O 1f-1 0.000287 -0.000571 -0.000406 -0.000113 0.000247 -0.000110 34O 1f+2 -0.000440 0.000728 0.000854 -0.000401 0.000118 0.000589 34O 1f-2 0.000154 -0.000642 -0.000762 0.000481 -0.000536 -0.000386 34O 1f+3 0.000621 -0.000893 -0.000233 -0.000360 0.000755 -0.000467 34O 1f-3 0.000279 -0.000334 -0.000503 -0.000368 0.000884 -0.000514 35O 1s -0.003244 0.003581 0.001499 0.004715 0.002580 -0.000043 35O 2s -0.007771 0.008577 0.003645 0.011512 0.006298 -0.000126 35O 3s 0.011425 -0.012892 -0.006425 -0.019980 -0.010842 0.000490 35O 4s 0.019883 -0.020849 -0.003849 -0.022110 -0.013989 -0.001387 35O 5s 0.016774 -0.030533 -0.032251 0.001373 0.018525 0.005625 35O 1pz 0.057831 0.061904 -0.074079 -0.133787 -0.064561 0.073085 35O 1px -0.014826 0.083062 -0.034188 -0.001228 -0.002000 0.040056 35O 1py -0.094537 -0.121151 0.097913 -0.068640 -0.066671 -0.104256 35O 2pz 0.047659 0.053485 -0.061838 -0.111685 -0.053404 0.061728 35O 2px -0.010937 0.068295 -0.029032 0.001816 0.001021 0.033489 35O 2py -0.080060 -0.101878 0.082456 -0.056858 -0.054866 -0.088256 35O 3pz 0.033955 0.038075 -0.046981 -0.087611 -0.045983 0.046250 35O 3px -0.009726 0.049295 -0.022303 0.011901 0.012220 0.025979 35O 3py -0.057603 -0.076593 0.063029 -0.037241 -0.038540 -0.062260 35O 1dz2 0.000598 -0.000388 0.000186 0.000197 0.000468 0.000126 35O 1dxz 0.000302 0.001012 -0.000619 -0.001273 -0.000257 0.000877 35O 1dyz 0.000193 0.000430 -0.000032 -0.000349 -0.000252 0.000180 35O 1dx2y2 -0.000025 0.001452 -0.001003 -0.000120 0.000477 0.001071 35O 1dxy -0.001585 -0.000723 0.000969 -0.000495 -0.000897 -0.001036 35O 2dz2 0.001408 -0.002275 0.000694 0.001138 0.001284 0.000217 35O 2dxz 0.000471 0.001874 -0.002014 -0.002442 0.000194 0.002371 35O 2dyz 0.001757 -0.000070 -0.002601 0.002094 0.001808 0.000654 35O 2dx2y2 -0.000376 0.002708 -0.001886 -0.000364 0.001717 0.002475 35O 2dxy -0.003959 -0.003098 0.001785 0.000862 -0.001122 -0.002751 35O 1f0 -0.000017 -0.000142 0.000068 0.000646 0.000263 -0.000359 35O 1f+1 0.000804 0.000176 -0.000263 -0.000442 -0.000283 0.000244 35O 1f-1 0.000604 0.000583 -0.000220 -0.000389 -0.000100 0.000410 35O 1f+2 0.000280 0.000841 -0.000775 -0.000283 -0.000033 0.000448 35O 1f-2 0.000300 0.000236 -0.000058 -0.000997 -0.000532 0.000154 35O 1f+3 -0.000500 -0.001082 0.000957 -0.000383 -0.000694 -0.000811 35O 1f-3 0.000521 -0.000162 -0.000018 0.000102 0.000277 0.000172 96 97 98 99 100 101 -0.27317 -0.27024 -0.26985 -0.25369 -0.24115 -0.22386 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000002 0.000030 -0.000059 -0.002855 -0.000038 -0.000027 0Cu 2s 0.000007 -0.000092 0.000172 0.008776 0.000126 0.000082 0Cu 3s 0.000037 0.000239 -0.000488 -0.022722 -0.000284 -0.000214 0Cu 4s -0.000221 0.000263 -0.000439 -0.028167 -0.000436 -0.000222 0Cu 5s 0.007033 0.000588 -0.005747 0.136066 0.002501 0.001712 0Cu 6s -0.012777 -0.004535 0.011475 -0.064015 -0.002836 -0.000671 0Cu 1pz 0.000071 0.011442 0.002728 0.001453 -0.000128 -0.000165 0Cu 1px -0.000166 0.003504 0.002324 -0.004676 -0.000069 -0.000066 0Cu 1py -0.000071 0.003324 -0.011763 -0.001318 0.000034 0.000037 0Cu 2pz -0.000200 -0.032272 -0.007694 -0.004002 0.000347 0.000458 0Cu 2px 0.000444 -0.009887 -0.006543 0.012872 0.000185 0.000180 0Cu 2py 0.000198 -0.009375 0.033176 0.003682 -0.000095 -0.000103 0Cu 3pz -0.000006 0.000745 0.000156 -0.001145 0.000125 0.000073 0Cu 3px 0.000199 0.000287 -0.000018 0.003700 0.000103 0.000047 0Cu 3py 0.000036 0.000209 -0.000767 0.000399 0.000009 -0.000006 0Cu 1dz2 -0.007893 -0.105602 -0.024663 -0.143971 0.094067 0.095318 0Cu 1dxz -0.005424 0.176674 0.021110 -0.199113 -0.012879 -0.014332 0Cu 1dyz 0.001473 0.019257 0.069294 -0.034440 0.230187 0.246989 0Cu 1dx2y2 0.001486 0.035076 0.099323 0.296362 0.033436 0.031030 0Cu 1dxy 0.001014 0.066155 -0.182683 0.101343 0.092228 0.096741 0Cu 2dz2 -0.004384 -0.059099 -0.013735 -0.079177 0.050256 0.050878 0Cu 2dxz -0.003007 0.098865 0.011909 -0.109548 -0.006812 -0.007643 0Cu 2dyz 0.000808 0.010846 0.038813 -0.018964 0.122795 0.131742 0Cu 2dx2y2 0.000810 0.019702 0.055509 0.162996 0.017910 0.016568 0Cu 2dxy 0.000553 0.037048 -0.102230 0.055849 0.049253 0.051609 0Cu 3dz2 -0.002332 -0.030868 -0.007555 -0.046511 0.022553 0.020059 0Cu 3dxz -0.001744 0.051776 0.005715 -0.064304 -0.003253 -0.003132 0Cu 3dyz 0.000592 0.005526 0.020020 -0.010945 0.054878 0.052659 0Cu 3dx2y2 0.000699 0.009995 0.029193 0.096085 0.008019 0.006293 0Cu 3dxy 0.000499 0.019343 -0.053460 0.032033 0.021979 0.020588 0Cu 4pz 0.000512 0.041398 0.010012 0.012590 -0.001251 -0.001445 0Cu 4px -0.003375 0.011132 0.012895 -0.040804 -0.001006 -0.000701 0Cu 4py -0.000966 0.012301 -0.041983 -0.004416 0.000015 0.000089 0Cu 4dz2 -0.005867 0.004609 0.000151 -0.001935 0.005239 0.003983 0Cu 4dxz -0.007697 -0.008804 -0.005682 -0.000252 0.000322 0.001741 0Cu 4dyz -0.001954 -0.006746 -0.006585 -0.003892 0.013356 0.007656 0Cu 4dx2y2 0.011918 -0.003769 0.000511 -0.001797 0.001289 0.001936 0Cu 4dxy 0.003962 -0.008411 0.016060 0.014610 0.006180 0.003759 0Cu 1f0 -0.000001 -0.000198 -0.000718 0.000059 -0.000267 -0.000190 0Cu 1f+1 -0.000020 0.000002 -0.000076 -0.000126 0.000346 0.000250 0Cu 1f-1 0.000009 0.000979 -0.000560 -0.000101 -0.000399 -0.000286 0Cu 1f+2 -0.000030 -0.000726 -0.000482 -0.000082 -0.000269 -0.000193 0Cu 1f-2 -0.000009 0.000151 -0.000651 -0.000152 0.000790 0.000569 0Cu 1f+3 -0.000007 0.000323 0.000396 -0.000089 -0.000063 -0.000042 0Cu 1f-3 -0.000013 -0.000078 -0.000047 -0.000223 -0.000469 -0.000331 1Cu 1s 0.000013 0.000038 -0.000063 0.002860 0.000019 -0.000010 1Cu 2s -0.000054 -0.000117 0.000183 -0.008790 -0.000069 0.000031 1Cu 3s 0.000081 0.000298 -0.000518 0.022756 0.000133 -0.000077 1Cu 4s 0.000353 0.000324 -0.000467 0.028203 0.000270 -0.000076 1Cu 5s -0.007861 0.000358 -0.005571 -0.136316 -0.001581 0.001011 1Cu 6s 0.012799 -0.004455 0.011465 0.064103 0.002848 -0.001035 1Cu 1pz 0.000104 -0.011353 -0.002783 0.001433 -0.000106 0.000141 1Cu 1px -0.000183 -0.003501 -0.002350 -0.004675 -0.000084 0.000089 1Cu 1py -0.000105 -0.003189 0.011802 -0.001320 0.000046 -0.000041 1Cu 2pz -0.000291 0.032026 0.007845 -0.003946 0.000288 -0.000391 1Cu 2px 0.000494 0.009877 0.006616 0.012870 0.000227 -0.000245 1Cu 2py 0.000291 0.008997 -0.033283 0.003686 -0.000130 0.000113 1Cu 3pz -0.000004 -0.000759 -0.000143 -0.001149 0.000121 -0.000072 1Cu 3px 0.000199 -0.000273 0.000018 0.003699 0.000109 -0.000061 1Cu 3py 0.000055 -0.000220 0.000754 0.000399 0.000012 0.000009 1Cu 1dz2 0.008201 -0.105611 -0.025454 0.143719 -0.094652 0.095991 1Cu 1dxz 0.005586 0.174819 0.021351 0.199439 0.012159 -0.013912 1Cu 1dyz -0.001537 0.019669 0.070179 0.034264 -0.229771 0.247016 1Cu 1dx2y2 -0.002763 0.035580 0.099841 -0.296254 -0.033174 0.031140 1Cu 1dxy -0.000797 0.063674 -0.183139 -0.101721 -0.092116 0.096832 1Cu 2dz2 0.004559 -0.059099 -0.014180 0.079034 -0.050571 0.051239 1Cu 2dxz 0.003097 0.097821 0.012048 0.109729 0.006420 -0.007418 1Cu 2dyz -0.000848 0.011080 0.039304 0.018856 -0.122574 0.131759 1Cu 2dx2y2 -0.001515 0.019987 0.055800 -0.162939 -0.017767 0.016627 1Cu 2dxy -0.000425 0.035655 -0.102490 -0.056060 -0.049198 0.051661 1Cu 3dz2 0.002414 -0.030872 -0.007796 0.046426 -0.022669 0.020161 1Cu 3dxz 0.001797 0.051238 0.005782 0.064402 0.003104 -0.003069 1Cu 3dyz -0.000597 0.005662 0.020255 0.010868 -0.054759 0.052628 1Cu 3dx2y2 -0.001104 0.010160 0.029355 -0.096051 -0.007964 0.006347 1Cu 3dxy -0.000457 0.018625 -0.053598 -0.032165 -0.021943 0.020601 1Cu 4pz 0.000647 -0.041054 -0.010304 0.012519 -0.001108 0.001320 1Cu 4px -0.003463 -0.011235 -0.012978 -0.040823 -0.001082 0.000898 1Cu 4py -0.001246 -0.011794 0.042244 -0.004435 0.000051 -0.000141 1Cu 4dz2 0.005835 0.004554 0.000217 0.001721 -0.005290 0.003702 1Cu 4dxz 0.007691 -0.008782 -0.005710 0.000475 -0.000257 0.001503 1Cu 4dyz 0.001940 -0.007010 -0.006342 0.003994 -0.013435 0.007224 1Cu 4dx2y2 -0.011608 -0.003553 0.000627 0.002017 -0.001458 0.002250 1Cu 4dxy -0.003994 -0.008185 0.016209 -0.014581 -0.006264 0.003769 1Cu 1f0 -0.000000 0.000198 0.000721 0.000058 -0.000265 0.000189 1Cu 1f+1 -0.000019 -0.000005 0.000079 -0.000127 0.000345 -0.000249 1Cu 1f-1 0.000012 -0.000974 0.000557 -0.000104 -0.000396 0.000285 1Cu 1f+2 -0.000028 0.000723 0.000486 -0.000080 -0.000271 0.000196 1Cu 1f-2 -0.000006 -0.000149 0.000650 -0.000148 0.000787 -0.000566 1Cu 1f+3 -0.000000 -0.000324 -0.000398 -0.000090 -0.000068 0.000046 1Cu 1f-3 -0.000012 0.000076 0.000049 -0.000223 -0.000470 0.000332 2C 1s 0.000006 0.000129 -0.000102 -0.000378 0.000044 0.008405 2C 2s 0.000007 0.000296 -0.000230 -0.000848 0.000102 0.018688 2C 3s 0.000031 -0.000141 0.000188 0.001390 0.000043 -0.035423 2C 4s -0.000340 -0.002801 0.001858 0.002516 -0.001314 -0.026122 2C 5s 0.003533 0.001114 -0.002843 -0.020389 -0.001794 -0.055951 2C 1pz 0.001247 0.010796 -0.003957 -0.002778 0.009862 -0.070316 2C 1px -0.002282 -0.037459 0.014937 0.020041 -0.031334 -0.015788 2C 1py -0.001460 -0.007901 0.004015 0.005671 -0.006284 -0.038519 2C 2pz 0.000951 0.008722 -0.002257 -0.002003 0.007743 -0.051422 2C 2px -0.001358 -0.033321 0.012502 0.016206 -0.025952 -0.011331 2C 2py -0.001042 -0.007989 0.003793 0.004852 -0.005560 -0.028090 2C 3pz 0.009582 0.005316 -0.007591 -0.006450 0.003789 -0.033602 2C 3px -0.022260 -0.016433 0.016090 0.005143 -0.012424 -0.012658 2C 3py -0.006739 -0.001816 0.004081 -0.001912 -0.002950 -0.006731 2C 1dz2 -0.000121 -0.000780 0.000376 0.000623 -0.000943 -0.001670 2C 1dxz 0.000121 0.001493 -0.000583 -0.000968 0.001853 -0.000931 2C 1dyz 0.000231 -0.000900 0.000261 0.000580 -0.000790 -0.002107 2C 1dx2y2 0.000294 -0.000952 0.000205 0.000462 -0.000872 0.001058 2C 1dxy -0.000487 0.002823 -0.000804 -0.001677 0.002921 -0.000224 2C 2dz2 -0.000206 -0.001148 0.000703 0.001860 -0.002616 0.001449 2C 2dxz 0.000070 0.001683 -0.000710 -0.003296 0.004579 -0.000319 2C 2dyz 0.000566 -0.000816 0.000196 0.000873 -0.000751 0.002600 2C 2dx2y2 0.000580 -0.000491 -0.000165 0.000330 -0.000502 0.001765 2C 2dxy -0.001110 0.002416 -0.000319 -0.003407 0.004583 0.001482 2C 1f0 -0.000226 -0.000542 0.000315 0.000613 -0.000847 -0.000152 2C 1f+1 0.000206 0.000557 -0.000279 -0.000580 0.000861 -0.000508 2C 1f-1 0.000175 -0.000374 0.000082 0.000241 -0.000341 0.000043 2C 1f+2 0.000106 0.000080 -0.000086 -0.000230 0.000212 0.000386 2C 1f-2 -0.000188 0.000753 -0.000204 -0.000666 0.000997 0.000157 2C 1f+3 -0.000290 0.000153 0.000076 -0.000126 0.000210 -0.000039 2C 1f-3 -0.000060 -0.000317 0.000139 0.000240 -0.000350 -0.000309 3C 1s 0.000045 0.000016 -0.000144 0.000378 0.000030 -0.008421 3C 2s 0.000105 0.000037 -0.000322 0.000840 0.000064 -0.018711 3C 3s -0.000202 -0.000178 0.000123 -0.001378 0.000113 0.035358 3C 4s -0.000261 0.000317 0.002804 -0.002313 -0.000922 0.026356 3C 5s -0.000258 -0.001210 0.006340 0.025379 -0.004760 0.057364 3C 1pz 0.002212 0.005235 0.012125 -0.007746 -0.010049 0.034128 3C 1px -0.002467 -0.014910 -0.036637 0.017798 0.031407 0.023266 3C 1py 0.000947 -0.002132 -0.008691 0.007063 0.006110 -0.070667 3C 2pz 0.001157 0.004159 0.011753 -0.006051 -0.008534 0.025364 3C 2px -0.001192 -0.011947 -0.031641 0.014290 0.025541 0.017369 3C 2py 0.001051 -0.001677 -0.008682 0.005950 0.005351 -0.051863 3C 3pz 0.013103 0.007234 0.004107 0.001660 -0.004388 0.006681 3C 3px -0.023048 -0.016447 -0.016438 0.007945 0.011878 0.003863 3C 3py -0.001154 -0.001606 -0.004621 -0.004541 0.002929 -0.037143 3C 1dz2 0.000314 -0.000527 -0.001824 0.001051 0.001855 -0.000232 3C 1dxz -0.000516 0.000580 0.002264 -0.001356 -0.002279 0.000934 3C 1dyz 0.000030 0.000250 0.000568 -0.000333 -0.000787 -0.001682 3C 1dx2y2 -0.000115 0.000544 0.001591 -0.000888 -0.001799 -0.001816 3C 1dxy -0.000247 -0.000442 -0.001007 0.000785 0.001327 -0.001378 3C 2dz2 0.000723 -0.000124 -0.001398 0.002057 0.002577 0.002499 3C 2dxz -0.001246 0.000040 0.001787 -0.002384 -0.003227 0.000810 3C 2dyz 0.000069 0.000330 0.000365 -0.001041 -0.001908 0.002186 3C 2dx2y2 -0.000292 0.000429 0.001216 -0.002390 -0.003249 -0.000535 3C 2dxy -0.000454 -0.000917 -0.001595 0.003023 0.004219 0.000895 3C 1f0 0.000224 0.000130 0.000084 -0.000111 -0.000166 0.000175 3C 1f+1 -0.000226 -0.000168 -0.000198 0.000192 0.000286 0.000169 3C 1f-1 -0.000130 0.000073 0.000330 -0.000243 -0.000422 -0.000155 3C 1f+2 -0.000139 0.000085 0.000390 -0.000436 -0.000637 0.000138 3C 1f-2 0.000212 -0.000137 -0.000652 0.000485 0.000708 -0.000351 3C 1f+3 0.000262 0.000271 0.000446 -0.000613 -0.000789 0.000239 3C 1f-3 0.000073 0.000272 0.000612 -0.000576 -0.000912 -0.000526 4C 1s 0.000003 -0.000045 0.000134 -0.000098 -0.000005 -0.000197 4C 2s 0.000034 -0.000092 0.000269 -0.000233 0.000002 -0.000479 4C 3s 0.000050 -0.001105 0.000321 0.001040 -0.001151 0.003547 4C 4s -0.001058 0.007103 -0.005075 -0.001571 0.006369 -0.005987 4C 5s -0.003737 0.008303 -0.001372 0.005654 0.002687 0.011707 4C 1pz -0.000092 0.009806 -0.004006 0.002193 -0.004903 0.038649 4C 1px -0.000007 -0.027622 0.009443 -0.013420 0.016026 0.007568 4C 1py 0.000210 -0.004783 0.000864 -0.004010 0.003131 0.024075 4C 2pz 0.000087 0.003013 -0.001549 0.002059 -0.008937 0.039585 4C 2px -0.001028 -0.005956 0.001776 -0.011825 0.031958 0.007951 4C 2py -0.000344 -0.000302 -0.000272 -0.002588 0.006997 0.025580 4C 3pz -0.005456 -0.009821 0.003009 -0.017560 -0.010396 0.019801 4C 3px 0.016817 0.049769 -0.022756 -0.009558 0.031829 0.005994 4C 3py 0.004538 0.012862 -0.008217 -0.012887 0.006638 0.008539 4C 1dz2 -0.003699 0.005820 -0.000496 -0.001573 0.003764 -0.007749 4C 1dxz 0.005326 -0.010229 0.001535 0.003787 -0.006574 -0.006707 4C 1dyz 0.004526 -0.000543 -0.001636 0.000178 0.000205 -0.007264 4C 1dx2y2 0.006021 -0.001055 -0.002241 -0.000389 -0.000097 0.009546 4C 1dxy -0.009158 -0.005968 0.006015 0.002883 -0.005284 0.001969 4C 2dz2 -0.006380 0.008061 -0.000610 -0.002568 0.003426 -0.015277 4C 2dxz 0.009371 -0.013186 0.001259 0.004735 -0.006127 -0.012021 4C 2dyz 0.008239 -0.000014 -0.003336 -0.000199 0.000663 -0.015381 4C 2dx2y2 0.011158 -0.001376 -0.003510 -0.001269 0.000379 0.016681 4C 2dxy -0.017795 -0.006111 0.008306 0.003376 -0.004389 0.002811 4C 1f0 -0.001844 0.003789 -0.000704 -0.001626 0.002725 -0.000144 4C 1f+1 0.001837 -0.004115 0.000885 0.001734 -0.002889 -0.000395 4C 1f-1 0.001233 0.001125 -0.000836 -0.000574 0.000806 0.000317 4C 1f+2 0.000964 -0.002000 0.000351 0.001000 -0.001771 0.000115 4C 1f-2 -0.001223 -0.004613 0.002144 0.002089 -0.003397 0.000152 4C 1f+3 -0.002181 -0.003200 0.001973 0.001764 -0.002985 0.000114 4C 1f-3 -0.000591 -0.000504 0.000451 0.000444 -0.000870 -0.000315 5C 1s 0.000030 -0.000068 0.000150 0.000083 -0.000004 0.000206 5C 2s 0.000047 -0.000163 0.000307 0.000202 0.000004 0.000497 5C 3s -0.000137 0.000485 0.000175 -0.000628 -0.000370 -0.003290 5C 4s 0.000559 -0.000300 -0.004441 -0.001118 0.001295 0.003908 5C 5s -0.001619 -0.004854 -0.004727 -0.009157 0.003043 -0.013158 5C 1pz -0.000065 0.003245 0.008273 0.005357 0.005236 -0.021688 5C 1px -0.000030 -0.010144 -0.028304 -0.012093 -0.015853 -0.014682 5C 1py -0.000462 -0.002615 -0.003960 -0.004608 -0.003145 0.038194 5C 2pz 0.000781 0.000650 0.001969 0.004398 0.010075 -0.022500 5C 2px -0.002056 -0.001907 -0.007356 -0.010081 -0.031070 -0.015278 5C 2py -0.000520 -0.000770 -0.000859 -0.002531 -0.006093 0.038490 5C 3pz -0.007635 -0.009407 -0.014324 0.014462 0.009138 -0.008274 5C 3px 0.015985 0.020513 0.049268 0.003765 -0.031607 -0.003475 5C 3py 0.001984 0.006251 0.009519 -0.022061 -0.004361 0.020331 5C 1dz2 0.005681 0.003343 0.002676 -0.001531 -0.002497 0.002708 5C 1dxz -0.009963 -0.005530 -0.003506 0.001738 0.003651 0.007248 5C 1dyz 0.000427 -0.001450 -0.004544 0.001897 0.003136 -0.004477 5C 1dx2y2 -0.000192 -0.002226 -0.006066 0.002706 0.004198 -0.011319 5C 1dxy -0.007985 0.000345 0.009994 -0.002870 -0.006318 -0.006663 5C 2dz2 0.010996 0.004958 0.003308 -0.002103 -0.002314 0.004203 5C 2dxz -0.018735 -0.007734 -0.003682 0.002409 0.003222 0.013166 5C 2dyz 0.000453 -0.001615 -0.005233 0.001892 0.002730 -0.010482 5C 2dx2y2 -0.001058 -0.002869 -0.007234 0.003846 0.003945 -0.021104 5C 2dxy -0.014441 -0.000580 0.013955 -0.003868 -0.006080 -0.012608 5C 1f0 0.001841 0.001107 0.001110 -0.000813 -0.001391 0.000368 5C 1f+1 -0.001728 -0.000756 -0.000251 0.000358 0.000699 0.000356 5C 1f-1 -0.001224 -0.001165 -0.001974 0.000910 0.001477 0.000108 5C 1f+2 -0.000830 -0.001879 -0.004254 0.002013 0.003473 0.000235 5C 1f-2 0.001319 0.001166 0.001872 -0.000796 -0.001142 -0.000085 5C 1f+3 0.002389 -0.000724 -0.004184 0.001829 0.003226 0.000147 5C 1f-3 0.000889 -0.001421 -0.004786 0.002054 0.003490 -0.000335 6C 1s -0.000027 -0.000049 0.000181 -0.000080 -0.000003 0.000206 6C 2s -0.000043 -0.000120 0.000373 -0.000195 -0.000019 0.000498 6C 3s 0.000146 0.000450 0.000075 0.000641 0.000400 -0.003295 6C 4s -0.000664 -0.000660 -0.004655 0.000950 -0.001302 0.003890 6C 5s 0.001853 -0.004759 -0.004253 0.009357 -0.003149 -0.013127 6C 1pz 0.000075 -0.003543 -0.008257 0.005256 0.005158 0.021705 6C 1px -0.000096 0.010074 0.028299 -0.012087 -0.015835 0.014779 6C 1py -0.000427 0.002681 0.004261 -0.004617 -0.003257 -0.038153 6C 2pz 0.000879 -0.000876 -0.001983 0.004359 0.010003 0.022547 6C 2px -0.002173 0.001911 0.007242 -0.010269 -0.031113 0.015407 6C 2py -0.000527 0.000773 0.001099 -0.002548 -0.006240 -0.038494 6C 3pz -0.007451 0.009185 0.014272 0.014687 0.009256 0.008230 6C 3px 0.016090 -0.020659 -0.049329 0.003786 -0.031476 0.003868 6C 3py 0.002338 -0.006138 -0.009310 -0.022515 -0.004723 -0.020445 6C 1dz2 -0.005688 0.003328 0.002641 0.001531 0.002489 0.002729 6C 1dxz 0.010029 -0.005573 -0.003540 -0.001757 -0.003642 0.007219 6C 1dyz -0.000377 -0.001451 -0.004502 -0.001895 -0.003140 -0.004473 6C 1dx2y2 0.000157 -0.002174 -0.006032 -0.002707 -0.004232 -0.011315 6C 1dxy 0.007984 0.000387 0.010017 0.002877 0.006313 -0.006701 6C 2dz2 -0.010989 0.004930 0.003217 0.002092 0.002298 0.004246 6C 2dxz 0.018867 -0.007821 -0.003732 -0.002405 -0.003174 0.013125 6C 2dyz -0.000355 -0.001617 -0.005144 -0.001838 -0.002721 -0.010485 6C 2dx2y2 0.001015 -0.002807 -0.007116 -0.003831 -0.003996 -0.021127 6C 2dxy 0.014424 -0.000523 0.013980 0.003853 0.006041 -0.012672 6C 1f0 0.001835 -0.001099 -0.001098 -0.000814 -0.001384 -0.000372 6C 1f+1 -0.001746 0.000768 0.000265 0.000366 0.000712 -0.000358 6C 1f-1 -0.001236 0.001168 0.001965 0.000909 0.001475 -0.000108 6C 1f+2 -0.000845 0.001883 0.004249 0.002018 0.003470 -0.000237 6C 1f-2 0.001333 -0.001169 -0.001866 -0.000792 -0.001138 0.000084 6C 1f+3 0.002381 0.000724 0.004172 0.001828 0.003221 -0.000156 6C 1f-3 0.000891 0.001434 0.004794 0.002068 0.003508 0.000331 7C 1s 0.000001 -0.000114 0.000155 0.000104 -0.000006 -0.000194 7C 2s -0.000026 -0.000242 0.000315 0.000244 -0.000025 -0.000474 7C 3s -0.000056 -0.000930 0.000233 -0.001068 0.001170 0.003567 7C 4s 0.001027 0.007932 -0.005091 0.001526 -0.006157 -0.006179 7C 5s 0.003813 0.010169 -0.002217 -0.005378 -0.003393 0.011860 7C 1pz -0.000103 -0.009486 0.004030 0.002253 -0.004992 -0.038723 7C 1px -0.000035 0.027821 -0.009458 -0.013341 0.015936 -0.007524 7C 1py 0.000299 0.005099 -0.001019 -0.004058 0.003217 -0.024030 7C 2pz 0.000056 -0.002759 0.001475 0.002207 -0.009086 -0.039708 7C 2px -0.000963 0.006128 -0.001695 -0.011895 0.031854 -0.007982 7C 2py -0.000334 0.000514 0.000106 -0.002616 0.007059 -0.025581 7C 3pz -0.006040 0.011073 -0.003519 -0.017584 -0.011117 -0.019198 7C 3px 0.016438 -0.049887 0.022606 -0.009772 0.031857 -0.007473 7C 3py 0.005069 -0.012201 0.008298 -0.013119 0.006416 -0.008984 7C 1dz2 0.003736 0.005947 -0.000502 0.001589 -0.003790 -0.007751 7C 1dxz -0.005287 -0.010160 0.001511 -0.003792 0.006574 -0.006728 7C 1dyz -0.004574 -0.000496 -0.001672 -0.000183 -0.000198 -0.007284 7C 1dx2y2 -0.006074 -0.001180 -0.002249 0.000382 0.000100 0.009522 7C 1dxy 0.009164 -0.005968 0.006034 -0.002889 0.005299 0.002012 7C 2dz2 0.006433 0.008294 -0.000632 0.002580 -0.003460 -0.015261 7C 2dxz -0.009329 -0.013082 0.001169 -0.004716 0.006122 -0.012139 7C 2dyz -0.008333 0.000072 -0.003415 0.000210 -0.000635 -0.015451 7C 2dx2y2 -0.011263 -0.001608 -0.003517 0.001280 -0.000351 0.016648 7C 2dxy 0.017792 -0.006119 0.008346 -0.003370 0.004448 0.002830 7C 1f0 -0.001847 -0.003812 0.000704 -0.001637 0.002744 0.000134 7C 1f+1 0.001837 0.004120 -0.000877 0.001740 -0.002889 0.000404 7C 1f-1 0.001245 -0.001113 0.000839 -0.000574 0.000807 -0.000325 7C 1f+2 0.000978 0.001990 -0.000341 0.000998 -0.001768 -0.000111 7C 1f-2 -0.001227 0.004615 -0.002144 0.002095 -0.003409 -0.000146 7C 1f+3 -0.002184 0.003175 -0.001974 0.001761 -0.002974 -0.000114 7C 1f-3 -0.000611 0.000517 -0.000462 0.000458 -0.000884 0.000311 8C 1s -0.000045 0.000050 -0.000101 -0.000368 -0.000037 -0.008422 8C 2s -0.000104 0.000111 -0.000224 -0.000816 -0.000079 -0.018714 8C 3s 0.000199 -0.000319 -0.000064 0.001322 -0.000080 0.035373 8C 4s 0.000263 0.000223 0.002700 0.002343 0.000928 0.026308 8C 5s 0.000320 -0.001439 0.005835 -0.026125 0.004412 0.057126 8C 1pz 0.002096 -0.004970 -0.011949 -0.007686 -0.010044 -0.034077 8C 1px -0.002644 0.015119 0.036711 0.017871 0.031411 -0.023453 8C 1py 0.000837 0.001930 0.008329 0.007041 0.006288 0.070635 8C 2pz 0.001095 -0.003964 -0.011591 -0.006009 -0.008518 -0.025329 8C 2px -0.001328 0.012113 0.031691 0.014328 0.025549 -0.017498 8C 2py 0.000988 0.001506 0.008460 0.005956 0.005487 0.051795 8C 3pz 0.012590 -0.007004 -0.004200 0.001772 -0.004331 -0.006382 8C 3px -0.023427 0.016585 0.016330 0.008034 0.011852 -0.004244 8C 3py -0.001505 0.001689 0.004379 -0.004648 0.002926 0.037077 8C 1dz2 -0.000311 -0.000516 -0.001792 -0.001036 -0.001828 -0.000231 8C 1dxz 0.000516 0.000591 0.002294 0.001379 0.002319 0.000932 8C 1dyz -0.000024 0.000264 0.000610 0.000350 0.000809 -0.001682 8C 1dx2y2 0.000105 0.000554 0.001570 0.000879 0.001775 -0.001818 8C 1dxy 0.000249 -0.000434 -0.000989 -0.000781 -0.001322 -0.001381 8C 2dz2 -0.000724 -0.000120 -0.001408 -0.002047 -0.002552 0.002515 8C 2dxz 0.001246 0.000045 0.001792 0.002411 0.003263 0.000774 8C 2dyz -0.000072 0.000321 0.000357 0.001042 0.001925 0.002198 8C 2dx2y2 0.000278 0.000455 0.001213 0.002381 0.003248 -0.000538 8C 2dxy 0.000462 -0.000916 -0.001600 -0.003027 -0.004218 0.000905 8C 1f0 0.000225 -0.000131 -0.000084 -0.000108 -0.000165 -0.000173 8C 1f+1 -0.000229 0.000169 0.000200 0.000195 0.000289 -0.000170 8C 1f-1 -0.000132 -0.000070 -0.000328 -0.000241 -0.000417 0.000157 8C 1f+2 -0.000138 -0.000086 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-0.020279 35O 5s 0.001582 -0.018545 0.014166 -0.014548 0.068223 -0.043434 35O 1pz 0.089423 0.165940 -0.024518 0.075308 -0.129283 0.119515 35O 1px 0.052249 -0.105449 0.058431 -0.028391 0.056167 0.016653 35O 1py -0.138685 0.032303 -0.069364 0.040150 -0.062145 0.079855 35O 2pz 0.075738 0.141626 -0.021161 0.064215 -0.110030 0.100375 35O 2px 0.043667 -0.088070 0.049200 -0.024913 0.051335 0.010227 35O 2py -0.117707 0.029023 -0.058990 0.034309 -0.051621 0.066022 35O 3pz 0.056397 0.101120 -0.014002 0.048089 -0.087625 0.083624 35O 3px 0.033147 -0.070746 0.040131 -0.017563 0.050096 -0.002748 35O 3py -0.084818 0.014588 -0.045578 0.024131 -0.037734 0.049566 35O 1dz2 0.000058 0.000889 -0.000134 -0.000067 -0.000174 -0.000624 35O 1dxz 0.001075 0.001272 0.000008 0.000955 -0.001309 0.001250 35O 1dyz 0.000260 0.000682 -0.000227 0.000448 -0.000885 0.000515 35O 1dx2y2 0.001338 -0.001331 0.001087 -0.000397 0.000734 0.000072 35O 1dxy -0.001401 -0.000485 -0.000387 0.000586 -0.000686 0.001209 35O 2dz2 -0.000523 0.000051 -0.000384 0.000059 -0.000766 -0.000306 35O 2dxz 0.002411 0.002785 0.000030 0.002294 -0.004430 0.003635 35O 2dyz 0.001522 -0.001898 0.001515 0.000980 -0.001283 0.001256 35O 2dx2y2 0.002521 -0.002446 0.002038 -0.000929 0.002962 -0.001261 35O 2dxy -0.003623 -0.002168 -0.001120 0.001182 -0.001057 0.002061 35O 1f0 -0.000096 -0.000138 0.000008 -0.000199 0.000277 -0.000536 35O 1f+1 0.000453 0.000883 -0.000139 0.000123 -0.000371 0.000085 35O 1f-1 0.000600 0.000675 0.000003 -0.000187 0.000089 -0.000282 35O 1f+2 0.000882 -0.000139 0.000397 0.000195 -0.000236 0.000569 35O 1f-2 0.000279 0.000597 -0.000098 0.000211 -0.000367 0.000535 35O 1f+3 -0.001180 0.000229 -0.000568 0.000132 -0.000303 0.000399 35O 1f-3 0.000131 0.000472 -0.000102 -0.000090 -0.000053 -0.000359 102 103 104 105 106 107 -0.01585 -0.00821 -0.00780 0.00399 0.00772 0.02074 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000109 0.000033 -0.000033 -0.005386 0.002438 -0.004751 0Cu 2s 0.000379 -0.000131 0.000100 0.016548 -0.007387 0.015672 0Cu 3s -0.000779 0.000216 -0.000271 -0.042602 0.019469 -0.035762 0Cu 4s -0.001392 0.000594 -0.000310 -0.044357 0.018812 -0.052909 0Cu 5s 0.005461 0.000610 -0.000719 -0.198413 0.109130 0.028555 0Cu 6s 0.020273 0.015384 0.005627 1.209877 -0.541638 1.541626 0Cu 1pz -0.000087 -0.005903 0.002929 0.001074 -0.000764 -0.002573 0Cu 1px 0.000133 -0.002481 -0.000213 -0.003216 0.002214 0.007846 0Cu 1py 0.000022 0.002602 0.006207 -0.000568 0.000386 0.001810 0Cu 2pz 0.000256 0.016557 -0.008182 -0.003148 0.002191 0.007120 0Cu 2px -0.000373 0.006959 0.000565 0.009382 -0.006366 -0.021777 0Cu 2py -0.000051 -0.007287 -0.017446 0.001694 -0.001117 -0.005145 0Cu 3pz -0.000060 0.003194 -0.001878 0.001052 -0.000261 0.002309 0Cu 3px -0.000044 0.001325 0.000390 -0.002722 0.000862 -0.006424 0Cu 3py -0.000126 -0.001526 -0.003019 -0.000839 0.000219 -0.000274 0Cu 1dz2 -0.057716 -0.002681 0.000655 0.019989 -0.009951 0.005601 0Cu 1dxz -0.026313 0.004123 -0.000743 0.024495 -0.012710 0.006709 0Cu 1dyz 0.026944 0.000516 0.001357 0.004794 -0.002862 0.002623 0Cu 1dx2y2 -0.041432 0.001814 0.000960 -0.035209 0.018940 -0.011514 0Cu 1dxy -0.006727 -0.000079 -0.004270 -0.017337 0.009112 -0.008433 0Cu 2dz2 -0.029454 -0.001004 -0.000112 0.011207 -0.005535 0.003037 0Cu 2dxz -0.013437 0.001565 0.000066 0.013733 -0.007065 0.003604 0Cu 2dyz 0.013681 -0.000021 0.000538 0.002719 -0.001564 0.001286 0Cu 2dx2y2 -0.021256 0.000473 0.000365 -0.019570 0.010417 -0.006038 0Cu 2dxy -0.003473 0.000417 -0.001334 -0.009583 0.004989 -0.004326 0Cu 3dz2 -0.010176 -0.003695 0.002846 0.000284 -0.000266 0.004240 0Cu 3dxz -0.004629 0.005041 -0.003433 0.001284 -0.000650 0.006385 0Cu 3dyz 0.005996 0.002030 0.001634 -0.000290 -0.000108 0.001630 0Cu 3dx2y2 -0.006938 0.003646 0.001164 -0.002789 0.001464 -0.010213 0Cu 3dxy -0.000837 -0.003060 -0.006924 -0.000870 0.000474 -0.003949 0Cu 4pz -0.000139 -0.072950 0.034647 -0.007141 0.001007 -0.028055 0Cu 4px -0.001289 -0.031026 -0.003746 0.020667 -0.005729 0.081575 0Cu 4py 0.001579 0.029775 0.073730 0.011648 -0.003629 0.008189 0Cu 4dz2 0.104035 0.040886 -0.007547 -0.008416 0.013376 0.082017 0Cu 4dxz 0.048015 -0.080788 0.046354 -0.040392 0.031579 0.083301 0Cu 4dyz -0.053914 -0.047048 -0.004641 0.012834 -0.002424 0.028965 0Cu 4dx2y2 0.062074 -0.029118 -0.029499 0.065010 -0.048386 -0.112625 0Cu 4dxy 0.005823 0.025584 0.089205 -0.010632 -0.004729 -0.057046 0Cu 1f0 -0.000031 -0.000979 -0.000398 -0.000223 0.000099 -0.000161 0Cu 1f+1 0.000028 -0.000424 0.000064 0.000167 -0.000070 0.000096 0Cu 1f-1 -0.000001 0.000413 -0.001316 0.000017 -0.000007 0.000008 0Cu 1f+2 0.000002 -0.000968 -0.000089 0.000280 -0.000115 0.000161 0Cu 1f-2 -0.000002 -0.000221 -0.000627 0.000078 -0.000030 0.000009 0Cu 1f+3 -0.000010 0.000428 -0.000135 0.000315 -0.000133 0.000177 0Cu 1f-3 -0.000014 0.000011 0.000398 0.000154 -0.000061 0.000034 1Cu 1s -0.000106 -0.000022 0.000029 -0.005385 0.002490 0.004714 1Cu 2s 0.000370 0.000098 -0.000084 0.016531 -0.007544 -0.015553 1Cu 3s -0.000754 -0.000121 0.000237 -0.042615 0.019879 0.035474 1Cu 4s -0.001372 -0.000530 0.000253 -0.044204 0.019235 0.052550 1Cu 5s 0.005397 -0.000793 0.001024 -0.200353 0.107864 -0.027193 1Cu 6s 0.020181 -0.014379 -0.004492 1.211282 -0.548796 -1.539310 1Cu 1pz 0.000066 -0.005876 0.002951 -0.001079 0.000749 -0.002591 1Cu 1px -0.000139 -0.002518 -0.000205 0.003237 -0.002135 0.007930 1Cu 1py -0.000005 0.002660 0.006193 0.000552 -0.000384 0.001826 1Cu 2pz -0.000198 0.016478 -0.008245 0.003165 -0.002153 0.007172 1Cu 2px 0.000391 0.007063 0.000544 -0.009439 0.006146 -0.022014 1Cu 2py 0.000001 -0.007449 -0.017405 -0.001650 0.001110 -0.005190 1Cu 3pz 0.000077 0.003212 -0.001890 -0.001078 0.000289 0.002308 1Cu 3px 0.000054 0.001336 0.000391 0.002698 -0.000906 -0.006447 1Cu 3py 0.000111 -0.001554 -0.003048 0.000868 -0.000217 -0.000283 1Cu 1dz2 -0.057628 0.002998 -0.000594 0.019997 -0.010058 -0.005512 1Cu 1dxz -0.026398 -0.003912 0.000779 0.024466 -0.012737 -0.006459 1Cu 1dyz 0.027321 -0.000740 -0.001276 0.004829 -0.002814 -0.002675 1Cu 1dx2y2 -0.041451 -0.001589 -0.000922 -0.035242 0.018886 0.011262 1Cu 1dxy -0.006593 0.000397 0.004216 -0.017318 0.009094 0.008241 1Cu 2dz2 -0.029426 0.001164 0.000137 0.011223 -0.005602 -0.002994 1Cu 2dxz -0.013489 -0.001457 -0.000037 0.013721 -0.007088 -0.003473 1Cu 2dyz 0.013868 -0.000097 -0.000504 0.002752 -0.001539 -0.001329 1Cu 2dx2y2 -0.021275 -0.000354 -0.000347 -0.019604 0.010392 0.005903 1Cu 2dxy -0.003418 -0.000256 0.001305 -0.009572 0.004977 0.004218 1Cu 3dz2 -0.010024 0.003762 -0.002810 0.000154 -0.000206 -0.004152 1Cu 3dxz -0.004608 -0.005013 0.003375 0.001250 -0.000649 -0.006339 1Cu 3dyz 0.006141 -0.002045 -0.001577 -0.000472 -0.000065 -0.001421 1Cu 3dx2y2 -0.006890 -0.003615 -0.001153 -0.002673 0.001497 0.010192 1Cu 3dxy -0.000711 0.003134 0.006931 -0.000923 0.000522 0.004020 1Cu 4pz -0.000250 -0.073108 0.034746 0.007410 -0.001270 -0.028180 1Cu 4px 0.001101 -0.031251 -0.003674 -0.020348 0.006271 0.082123 1Cu 4py -0.001345 0.030462 0.074009 -0.012130 0.003541 0.008330 1Cu 4dz2 0.102906 -0.041252 0.008101 -0.006226 0.012330 -0.085037 1Cu 4dxz 0.048401 0.080554 -0.046473 -0.041285 0.032305 -0.082628 1Cu 4dyz -0.054015 0.046878 0.004035 0.017296 -0.003990 -0.034605 1Cu 4dx2y2 0.061806 0.027743 0.028708 0.065376 -0.049230 0.112368 1Cu 4dxy 0.005264 -0.026382 -0.089030 -0.007618 -0.005709 0.054063 1Cu 1f0 0.000024 -0.000979 -0.000404 0.000225 -0.000096 -0.000159 1Cu 1f+1 -0.000030 -0.000425 0.000061 -0.000164 0.000070 0.000094 1Cu 1f-1 0.000002 0.000420 -0.001314 -0.000016 0.000012 0.000009 1Cu 1f+2 -0.000009 -0.000970 -0.000095 -0.000278 0.000119 0.000160 1Cu 1f-2 0.000002 -0.000218 -0.000629 -0.000073 0.000033 0.000008 1Cu 1f+3 0.000013 0.000429 -0.000133 -0.000314 0.000137 0.000175 1Cu 1f-3 0.000013 0.000011 0.000398 -0.000156 0.000062 0.000035 2C 1s 0.000328 0.001860 -0.001524 0.012078 -0.004311 0.000999 2C 2s 0.000559 0.004089 -0.003568 0.027071 -0.009779 0.002243 2C 3s 0.001898 -0.008793 0.011128 -0.070163 0.027309 -0.006609 2C 4s -0.020006 -0.001992 -0.020838 0.041047 -0.025140 0.006830 2C 5s 0.173978 0.038348 0.109281 -1.136267 0.525434 -0.131146 2C 1pz -0.005026 -0.007929 0.006129 -0.001392 0.000822 0.004814 2C 1px -0.001679 -0.001381 0.002260 0.000985 0.002109 -0.010495 2C 1py -0.000183 -0.005705 -0.000358 -0.008104 -0.006520 -0.000005 2C 2pz -0.002508 -0.006927 0.005481 -0.016582 0.005911 -0.004139 2C 2px -0.000993 -0.003138 0.000446 -0.004001 0.000836 -0.000539 2C 2py -0.002384 -0.002519 0.004254 -0.011260 -0.000518 -0.005249 2C 3pz 0.031363 0.030857 0.034569 -0.011835 0.041335 -0.027644 2C 3px 0.011983 0.016786 0.026019 0.016907 0.022336 0.093090 2C 3py -0.015203 -0.051322 -0.041147 -0.094678 -0.020166 0.033953 2C 1dz2 0.006368 0.008134 0.004366 0.001802 0.006679 0.000116 2C 1dxz 0.005087 0.006542 0.003629 0.001832 0.005231 -0.000098 2C 1dyz -0.005254 -0.006589 -0.003929 -0.003256 -0.004867 -0.000801 2C 1dx2y2 0.001828 0.002269 0.001062 0.000916 0.001657 -0.000446 2C 1dxy -0.002022 -0.002577 -0.001595 -0.001104 -0.001916 0.000846 2C 2dz2 0.021771 0.025085 0.014982 0.002403 0.021923 -0.007491 2C 2dxz 0.016193 0.019029 0.011929 0.002979 0.017733 0.006787 2C 2dyz -0.018583 -0.021993 -0.010501 -0.013636 -0.014391 -0.000031 2C 2dx2y2 0.008050 0.008103 0.003208 0.004660 0.003138 0.004546 2C 2dxy -0.005284 -0.006861 -0.003698 -0.004350 -0.005373 0.001537 2C 1f0 0.002872 0.003167 0.001530 0.001716 0.002169 -0.000096 2C 1f+1 0.000567 0.000488 0.000140 -0.000447 0.000609 0.000375 2C 1f-1 0.000362 0.000809 0.000190 0.002012 -0.000179 -0.000286 2C 1f+2 0.003036 0.003256 0.001944 0.000798 0.002813 0.000040 2C 1f-2 0.000721 0.001090 0.000298 0.002889 -0.000246 0.001260 2C 1f+3 0.000127 -0.000001 0.000326 -0.001934 0.000903 0.000330 2C 1f-3 -0.002152 -0.002292 -0.001615 0.000823 -0.002625 0.000616 3C 1s 0.000070 0.001577 0.001819 0.012149 -0.004369 -0.000868 3C 2s 0.000334 0.003686 0.003990 0.027242 -0.009922 -0.001946 3C 3s -0.004195 -0.011677 -0.008195 -0.071038 0.028413 0.006319 3C 4s 0.020419 0.021927 -0.003037 0.044241 -0.028664 -0.007761 3C 5s -0.190369 -0.102108 0.020230 -1.165498 0.520710 0.116020 3C 1pz -0.000303 0.000453 -0.005353 -0.007587 -0.006529 0.002736 3C 1px 0.000698 -0.000652 -0.002932 -0.003123 -0.001885 -0.011446 3C 1py -0.004793 0.006464 0.007591 0.000835 -0.001509 -0.000025 3C 2pz 0.001314 -0.003847 -0.002339 -0.012473 -0.000350 0.002793 3C 2px 0.000421 -0.003147 -0.001516 -0.006507 0.001620 0.003624 3C 2py -0.000547 0.005267 0.007141 0.018709 -0.005853 -0.004620 3C 3pz 0.017348 0.042222 -0.056689 -0.095009 -0.023846 -0.033407 3C 3px -0.002599 0.012305 -0.007467 -0.044074 0.002426 0.077145 3C 3py 0.026047 0.036277 -0.024538 0.006753 -0.038203 0.025687 3C 1dz2 0.004528 0.002928 -0.005871 -0.001662 -0.004643 -0.000722 3C 1dxz 0.000497 0.000271 -0.000579 -0.000495 -0.000406 0.000851 3C 1dyz -0.005878 -0.004451 0.007611 0.003819 0.005607 -0.000263 3C 1dx2y2 0.006601 0.004671 -0.008607 -0.002475 -0.006895 0.000104 3C 1dxy 0.000035 -0.000076 -0.000030 0.000625 -0.000251 0.000143 3C 2dz2 0.016384 0.009832 -0.018369 -0.005180 -0.013194 0.000372 3C 2dxz 0.003678 0.000765 -0.003483 -0.003581 0.000041 0.000004 3C 2dyz -0.019771 -0.012197 0.024750 0.015337 0.017171 0.001251 3C 2dx2y2 0.021309 0.015723 -0.024754 -0.001478 -0.023973 0.001330 3C 2dxy 0.000230 0.001136 0.000040 0.004752 -0.001879 -0.010303 3C 1f0 0.000880 0.000657 -0.001179 -0.000873 -0.000752 -0.000573 3C 1f+1 0.002434 0.001837 -0.002524 0.001508 -0.003189 -0.000234 3C 1f-1 -0.003262 -0.001804 0.003715 0.002497 0.002435 0.000299 3C 1f+2 0.000130 -0.000040 -0.000619 -0.002982 0.000797 0.001221 3C 1f-2 -0.001964 -0.001287 0.002146 0.000674 0.001856 -0.000557 3C 1f+3 -0.000423 -0.000033 0.000702 0.001696 -0.000189 -0.000161 3C 1f-3 0.000924 0.000361 -0.000808 0.000674 -0.000999 0.000396 4C 1s -0.000454 -0.001516 0.001562 -0.003467 0.001114 -0.000394 4C 2s -0.000968 -0.003607 0.003814 -0.007994 0.002576 -0.000947 4C 3s 0.000259 0.014416 -0.019298 0.041105 -0.019656 0.003701 4C 4s 0.010572 -0.048513 0.075423 -0.174333 0.096115 -0.011126 4C 5s -0.093966 0.065518 -0.215473 -0.042316 0.022507 0.061942 4C 1pz 0.098532 0.123406 0.062160 0.047863 0.083352 -0.006779 4C 1px 0.064739 0.080000 0.042589 0.025977 0.057549 0.034807 4C 1py -0.166023 -0.204445 -0.113193 -0.049896 -0.155417 0.004800 4C 2pz 0.097967 0.119488 0.080456 0.016607 0.106112 0.016612 4C 2px 0.065346 0.084042 0.046064 0.018373 0.064342 -0.054213 4C 2py -0.170972 -0.218906 -0.112756 -0.074118 -0.147940 -0.014010 4C 3pz 0.154270 0.205402 -0.028621 -0.298941 0.275050 0.113941 4C 3px 0.077934 0.108967 0.007007 -0.029591 0.093631 -0.320947 4C 3py -0.141274 -0.152136 -0.163501 -0.287632 -0.065360 -0.081057 4C 1dz2 -0.004067 -0.005128 -0.001564 -0.003064 -0.003661 0.000636 4C 1dxz -0.001746 -0.001852 -0.000934 0.000270 -0.002184 -0.001270 4C 1dyz 0.002054 0.001084 0.002819 -0.002816 0.003369 -0.000095 4C 1dx2y2 -0.003198 -0.003662 -0.001979 -0.003899 -0.002235 -0.000498 4C 1dxy -0.000488 -0.000997 0.000121 -0.002376 0.000250 -0.001707 4C 2dz2 -0.003846 -0.010311 -0.007368 0.001970 -0.010758 0.009480 4C 2dxz -0.001657 -0.004325 -0.004330 0.016235 -0.013772 -0.008664 4C 2dyz 0.000309 0.003733 0.000632 -0.015946 0.009714 0.001818 4C 2dx2y2 -0.002518 -0.009019 -0.002648 -0.027485 0.010406 -0.004468 4C 2dxy -0.001020 -0.001858 -0.000698 -0.018940 0.008703 -0.007153 4C 1f0 -0.000282 0.000482 -0.000409 0.002038 -0.000648 0.000345 4C 1f+1 0.000251 0.001507 -0.000766 0.004434 -0.001436 -0.000242 4C 1f-1 -0.000206 0.000036 -0.000481 0.001114 -0.000742 0.000963 4C 1f+2 -0.000586 -0.001324 0.000814 -0.003467 0.001503 0.000806 4C 1f-2 -0.000988 -0.001346 -0.000831 -0.000186 -0.001346 -0.001726 4C 1f+3 0.001110 0.001623 0.001013 0.000095 0.001717 0.000723 4C 1f-3 -0.000906 -0.000970 -0.001805 0.002857 -0.003361 0.001489 5C 1s 0.000156 -0.001590 -0.001453 -0.003432 0.001085 0.000346 5C 2s 0.000336 -0.003867 -0.003486 -0.007897 0.002490 0.000832 5C 3s 0.001182 0.019517 0.014171 0.039927 -0.019426 -0.003694 5C 4s -0.012177 -0.076022 -0.048483 -0.168491 0.095379 0.010924 5C 5s 0.066254 0.204177 0.085057 -0.001284 0.024458 -0.044838 5C 1pz 0.164822 0.112446 -0.206325 -0.060848 -0.153871 -0.010957 5C 1px 0.030982 0.021936 -0.038135 -0.008618 -0.029840 0.031692 5C 1py 0.109644 0.070607 -0.140584 -0.058741 -0.094843 0.008770 5C 2pz 0.168909 0.114448 -0.221885 -0.087473 -0.146423 0.018103 5C 2px 0.030730 0.012050 -0.040451 -0.016918 -0.025443 -0.050190 5C 2py 0.111395 0.088306 -0.138232 -0.027714 -0.118451 -0.010721 5C 3pz 0.142442 0.158001 -0.168887 -0.263710 -0.085821 0.093651 5C 3px 0.008764 0.047539 -0.014824 -0.144640 0.028134 -0.308218 5C 3py 0.167760 -0.033999 -0.215214 0.278142 -0.273494 -0.066670 5C 1dz2 -0.004145 -0.002007 0.005281 0.004732 0.003320 0.000323 5C 1dxz -0.002083 -0.001523 0.002325 0.002123 0.001662 -0.000939 5C 1dyz 0.002044 0.002583 -0.000955 0.003302 -0.003418 -0.001198 5C 1dx2y2 -0.002629 -0.001033 0.003221 0.000675 0.002978 -0.000593 5C 1dxy -0.000296 0.000611 0.000974 0.001399 0.000034 0.001496 5C 2dz2 -0.002788 -0.004686 0.011266 0.022807 -0.004308 0.000964 5C 2dxz -0.000573 -0.002251 0.005527 0.015942 -0.006117 -0.006925 5C 2dyz 0.000619 0.000703 -0.003427 0.021305 -0.013743 -0.002753 5C 2dx2y2 -0.004642 -0.007974 0.007882 -0.019025 0.018692 -0.002037 5C 2dxy -0.001225 -0.000862 -0.000029 -0.005254 0.004067 0.012202 5C 1f0 0.000454 0.000624 -0.000505 0.001084 -0.001421 -0.000945 5C 1f+1 0.001019 0.001742 -0.001281 0.001757 -0.002978 0.000750 5C 1f-1 0.000983 0.000304 -0.001072 -0.000463 -0.000462 -0.000844 5C 1f+2 -0.001041 -0.001008 0.001418 -0.000260 0.001801 -0.000168 5C 1f-2 0.000127 -0.000777 -0.000797 -0.003061 0.001655 0.002075 5C 1f+3 0.000145 0.001130 0.000786 0.003551 -0.001782 0.000109 5C 1f-3 0.000319 -0.000517 -0.001806 -0.004261 0.000978 -0.000509 6C 1s 0.000169 0.001582 0.001453 -0.003439 0.001073 -0.000359 6C 2s 0.000367 0.003850 0.003486 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-0.036199 32O 2py -0.000623 -0.003622 -0.006435 -0.030496 0.014785 0.048700 32O 3pz 0.001757 0.035628 -0.019388 0.015921 -0.005917 0.007402 32O 3px 0.006833 0.022567 -0.003828 -0.053523 0.020813 -0.006150 32O 3py -0.005614 -0.017345 -0.033984 -0.053758 0.028415 0.114716 32O 1dz2 0.000196 0.000283 -0.000113 0.000496 -0.000279 -0.000936 32O 1dxz 0.000147 -0.000317 0.000144 0.000180 -0.000133 -0.000407 32O 1dyz -0.000063 -0.000096 -0.000153 -0.000063 0.000027 0.000087 32O 1dx2y2 0.000091 -0.000160 0.000028 0.000443 -0.000162 -0.000659 32O 1dxy -0.000059 0.000132 0.000427 0.000179 -0.000074 -0.000215 32O 2dz2 0.000737 0.000743 -0.000118 0.002542 -0.001484 -0.004970 32O 2dxz 0.000528 -0.001163 0.000245 0.002705 -0.001488 -0.004027 32O 2dyz -0.000646 0.001530 -0.000615 0.000103 -0.000022 0.000012 32O 2dx2y2 0.000754 -0.000130 0.000410 -0.002392 0.001122 0.000961 32O 2dxy 0.000018 0.001070 0.000310 -0.001060 0.000504 0.001808 32O 1f0 -0.000084 0.000090 -0.000042 -0.000198 0.000072 0.000084 32O 1f+1 0.000094 0.000084 -0.000081 0.000107 -0.000051 -0.000030 32O 1f-1 0.000006 0.000022 -0.000170 -0.000359 0.000143 0.000364 32O 1f+2 0.000044 0.000042 0.000039 0.000210 -0.000089 -0.000148 32O 1f-2 -0.000013 -0.000155 -0.000014 -0.000165 0.000043 0.000159 32O 1f+3 -0.000068 0.000083 0.000140 0.000222 -0.000099 -0.000240 32O 1f-3 -0.000045 0.000091 0.000089 0.000185 -0.000092 -0.000178 33O 1s 0.000143 -0.002018 0.003362 0.009961 -0.004392 0.006533 33O 2s 0.000346 -0.004984 0.008328 0.024619 -0.010840 0.016311 33O 3s -0.000446 0.009656 -0.016661 -0.046896 0.020766 -0.033175 33O 4s -0.001596 0.006128 -0.005563 -0.045902 0.019936 -0.020613 33O 5s -0.002002 0.039076 -0.085099 0.020981 -0.032826 0.011774 33O 1pz 0.051933 -0.076852 -0.018918 0.044298 0.045330 0.012880 33O 1px 0.035734 -0.046850 -0.024802 0.021251 0.035919 -0.028583 33O 1py -0.085133 0.105662 0.069105 -0.021398 -0.099613 0.005184 33O 2pz 0.045791 -0.065183 -0.013074 0.044566 0.033209 0.005487 33O 2px 0.032518 -0.039062 -0.021737 0.017793 0.033190 -0.024430 33O 2py -0.077476 0.089346 0.060650 -0.015177 -0.088203 0.000014 33O 3pz 0.055430 -0.122539 -0.004326 0.118530 0.025572 0.145486 33O 3px 0.033443 -0.043265 -0.043884 -0.087152 0.094277 -0.107867 33O 3py -0.075074 0.125218 0.091388 -0.025217 -0.112713 0.065040 33O 1dz2 -0.001808 0.001787 0.001326 -0.000499 -0.001238 0.000399 33O 1dxz 0.000233 -0.000423 -0.000331 0.000431 0.000106 -0.000162 33O 1dyz 0.001391 -0.001720 -0.000514 0.000328 0.001004 0.000315 33O 1dx2y2 -0.000049 -0.000105 -0.000243 -0.000341 0.000254 -0.000226 33O 1dxy -0.001546 0.002009 0.000946 -0.000673 -0.001189 -0.000249 33O 2dz2 -0.006212 0.008585 0.004370 -0.001770 -0.005158 0.000723 33O 2dxz -0.000043 0.002522 -0.001840 -0.006376 0.003425 -0.008926 33O 2dyz 0.004418 -0.005115 -0.004836 0.001190 0.003286 0.000381 33O 2dx2y2 0.000168 0.000399 0.001546 0.004370 -0.002416 0.006106 33O 2dxy -0.005789 0.007349 0.002237 -0.001919 -0.004437 -0.001345 33O 1f0 -0.000195 0.000145 0.000009 -0.000146 -0.000041 -0.000158 33O 1f+1 0.000515 -0.000536 -0.000632 -0.000136 0.000603 -0.000527 33O 1f-1 0.000216 -0.000429 0.000122 0.000065 0.000172 0.000214 33O 1f+2 0.000078 -0.000317 0.000008 0.000371 -0.000045 0.000535 33O 1f-2 -0.000619 0.000788 0.000375 -0.000273 -0.000440 -0.000272 33O 1f+3 0.000024 -0.000054 0.000106 0.000046 -0.000093 0.000234 33O 1f-3 -0.000505 0.000762 0.000254 -0.000257 -0.000379 -0.000072 34O 1s 0.000295 -0.003287 -0.001889 0.009865 -0.004344 -0.006411 34O 2s 0.000762 -0.008144 -0.004623 0.024384 -0.010739 -0.016008 34O 3s -0.002035 0.016443 0.008233 -0.046449 0.020847 0.032498 34O 4s 0.001630 0.005043 0.009295 -0.044827 0.018395 0.020524 34O 5s -0.000294 0.073133 0.032687 0.014778 -0.031580 -0.010388 34O 1pz 0.085015 -0.067978 0.106798 -0.028495 -0.097563 0.005652 34O 1px 0.017480 -0.020900 0.017904 -0.001428 -0.021923 -0.029364 34O 1py 0.058528 -0.026473 0.086405 -0.052305 -0.052989 0.003593 34O 2pz 0.077346 -0.059798 0.090284 -0.019998 -0.086406 0.007122 34O 2px 0.016622 -0.021343 0.015071 0.002188 -0.024149 -0.021656 34O 2py 0.052058 -0.020176 0.072984 -0.049200 -0.042097 -0.002779 34O 3pz 0.076373 -0.081771 0.131630 -0.058071 -0.099642 -0.022582 34O 3px 0.021060 -0.049071 0.006667 0.118075 -0.080953 -0.158252 34O 3py 0.056293 -0.020980 0.118365 -0.072501 -0.059880 0.086318 34O 1dz2 -0.000465 0.000262 -0.000197 0.000328 0.000086 0.000154 34O 1dxz -0.002134 0.001198 -0.002674 0.000971 0.001574 -0.000287 34O 1dyz 0.000773 -0.000232 0.000849 -0.000116 -0.000533 0.000045 34O 1dx2y2 -0.000914 0.000592 -0.000864 -0.000044 0.000745 0.000115 34O 1dxy -0.001205 0.001160 -0.001320 0.000441 0.000901 0.000570 34O 2dz2 -0.001608 0.002413 -0.002949 -0.002573 0.003196 0.004752 34O 2dxz -0.007301 0.005036 -0.009045 0.000879 0.006487 0.001141 34O 2dyz 0.001930 -0.003724 0.001939 -0.000090 -0.001407 -0.000506 34O 2dx2y2 -0.003226 0.000260 -0.006444 0.007078 -0.000401 -0.008571 34O 2dxy -0.004285 0.003178 -0.004354 -0.000400 0.004417 0.002864 34O 1f0 0.000510 -0.000189 0.000771 -0.000148 -0.000455 -0.000010 34O 1f+1 0.000154 0.000097 0.000369 -0.000230 0.000001 0.000498 34O 1f-1 -0.000081 0.000118 -0.000298 0.000168 0.000131 -0.000175 34O 1f+2 -0.000579 0.000523 -0.000675 0.000193 0.000481 0.000063 34O 1f-2 0.000218 -0.000023 0.000253 0.000020 -0.000159 0.000127 34O 1f+3 0.000355 -0.000137 0.000488 -0.000329 -0.000174 0.000376 34O 1f-3 0.000446 -0.000603 0.000472 0.000165 -0.000537 -0.000500 35O 1s 0.000155 -0.001881 0.003307 0.010243 -0.004589 -0.008067 35O 2s 0.000367 -0.004596 0.008167 0.025360 -0.011370 -0.020143 35O 3s -0.000412 0.008226 -0.015923 -0.049019 0.022332 0.041268 35O 4s -0.001845 0.008727 -0.007703 -0.042392 0.017813 0.020502 35O 5s -0.001540 0.029623 -0.078604 0.003037 -0.021105 0.017910 35O 1pz 0.053829 -0.078431 -0.022370 0.043735 0.048297 0.004252 35O 1px 0.033175 -0.045583 -0.016726 0.019753 0.032175 -0.030929 35O 1py -0.087107 0.107930 0.071420 -0.024046 -0.100732 -0.006193 35O 2pz 0.047174 -0.066211 -0.016389 0.043439 0.037212 0.008064 35O 2px 0.029304 -0.039508 -0.012390 0.018815 0.024119 -0.026347 35O 2py -0.079276 0.090845 0.063394 -0.014965 -0.090922 -0.003241 35O 3pz 0.056941 -0.102109 -0.024503 0.039555 0.064325 -0.076547 35O 3px 0.034058 -0.070944 -0.010885 0.158277 -0.024766 -0.156311 35O 3py -0.076607 0.124457 0.090689 0.015652 -0.134838 -0.105640 35O 1dz2 -0.000834 0.000701 0.000420 -0.000158 -0.000538 0.000046 35O 1dxz -0.001335 0.001364 0.001072 -0.000268 -0.000961 -0.000270 35O 1dyz -0.000001 0.000025 0.000418 -0.000119 -0.000092 -0.000233 35O 1dx2y2 -0.001869 0.002170 0.001069 -0.000916 -0.001212 0.000041 35O 1dxy 0.001257 -0.001722 -0.000650 0.000162 0.001129 -0.000256 35O 2dz2 -0.003065 0.006087 0.000968 -0.004766 -0.000536 0.006201 35O 2dxz -0.004572 0.005458 0.003947 -0.001310 -0.003792 -0.000653 35O 2dyz -0.000292 0.000309 -0.001992 -0.000191 -0.000424 0.000461 35O 2dx2y2 -0.006500 0.008137 0.005386 0.003404 -0.008210 -0.006409 35O 2dxy 0.004787 -0.005791 -0.002073 0.005656 0.001164 -0.007418 35O 1f0 0.000445 -0.000644 -0.000482 0.000012 0.000538 0.000197 35O 1f+1 -0.000021 0.000066 -0.000150 -0.000259 0.000125 0.000405 35O 1f-1 -0.000207 0.000200 0.000271 -0.000239 -0.000075 0.000214 35O 1f+2 -0.000280 0.000230 0.000149 0.000132 -0.000266 -0.000098 35O 1f-2 -0.000125 0.000009 0.000256 0.000118 -0.000147 -0.000326 35O 1f+3 0.000879 -0.001162 -0.000552 0.000193 0.000801 0.000051 35O 1f-3 -0.000273 0.000548 -0.000074 -0.000447 0.000021 0.000748 108 109 110 111 112 113 0.03761 0.05515 0.05604 0.05917 0.07281 0.10596 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.009036 -0.000108 -0.000426 0.011064 -0.000214 0.000104 0Cu 2s -0.028185 0.000341 0.001314 -0.035245 0.000702 -0.000376 0Cu 3s 0.070788 -0.000835 -0.003371 0.085475 -0.001619 0.000727 0Cu 4s 0.079723 -0.001041 -0.003916 0.107921 -0.002324 0.001497 0Cu 5s -0.475855 0.011146 -0.010862 -0.839033 0.012205 -0.039136 0Cu 6s 0.179887 -0.051051 0.508704 0.575163 0.001801 0.080506 0Cu 1pz -0.011285 0.003907 0.000779 -0.006568 -0.000049 0.000122 0Cu 1px 0.035311 0.001258 0.000244 0.020596 -0.000143 -0.000074 0Cu 1py 0.007461 -0.000891 0.004336 0.004127 -0.000060 0.000565 0Cu 2pz 0.031770 -0.010780 -0.002282 0.018509 0.000088 -0.000628 0Cu 2px -0.099520 -0.003520 -0.000687 -0.057981 0.000400 0.000150 0Cu 2py -0.021208 0.002575 -0.012079 -0.011465 0.000148 -0.001759 0Cu 3pz 0.004515 -0.004668 0.000470 0.002657 0.000491 0.001881 0Cu 3px -0.013174 -0.001062 -0.000201 -0.009076 0.000058 0.000277 0Cu 3py -0.001057 -0.000140 -0.004068 -0.003432 0.000226 0.001455 0Cu 1dz2 -0.038858 -0.000313 -0.000576 -0.038849 0.005730 0.000132 0Cu 1dxz -0.052918 0.001668 0.001525 -0.051595 0.001621 0.000423 0Cu 1dyz -0.009827 0.001479 -0.000115 -0.010334 0.010745 -0.000001 0Cu 1dx2y2 0.078469 0.000380 -0.000607 0.077118 0.001702 0.000698 0Cu 1dxy 0.030051 -0.001005 0.001162 0.034003 0.004106 -0.001290 0Cu 2dz2 -0.019995 -0.002484 -0.001159 -0.019866 0.002695 -0.000332 0Cu 2dxz -0.027032 0.004151 0.002392 -0.026521 0.000905 0.001385 0Cu 2dyz -0.005201 0.001575 -0.001275 -0.005139 0.005408 0.001212 0Cu 2dx2y2 0.040141 0.002013 -0.001682 0.039625 0.000791 0.001139 0Cu 2dxy 0.015912 -0.001688 0.004933 0.017156 0.002045 -0.000351 0Cu 3dz2 -0.007354 0.015718 0.005152 -0.009575 0.000220 0.002429 0Cu 3dxz -0.011191 -0.021160 -0.008948 -0.012298 0.000210 -0.007692 0Cu 3dyz -0.001302 -0.003179 0.007928 -0.003192 -0.000608 -0.011113 0Cu 3dx2y2 0.016092 -0.011023 0.007747 0.018035 -0.000245 -0.005869 0Cu 3dxy 0.004439 0.007356 -0.027264 0.008879 -0.000410 -0.002905 0Cu 4pz -0.089438 0.090255 -0.000166 -0.055926 -0.012023 -0.032736 0Cu 4px 0.271631 0.026387 -0.014132 0.194533 -0.003213 -0.002181 0Cu 4py 0.043345 0.000153 0.085445 0.057874 -0.001533 -0.019827 0Cu 4dz2 0.012155 -0.025861 -0.019415 -0.031145 -0.121532 0.030613 0Cu 4dxz 0.033568 0.105293 -0.005492 -0.064388 0.010244 0.030970 0Cu 4dyz -0.004740 0.150608 -0.017841 -0.003182 -0.419716 0.189985 0Cu 4dx2y2 -0.053959 0.044972 0.024295 0.100840 -0.041944 0.027771 0Cu 4dxy 0.033468 0.028639 0.163519 -0.031282 -0.150562 0.090849 0Cu 1f0 0.000261 -0.000041 -0.000074 0.000381 -0.000013 0.000101 0Cu 1f+1 -0.000227 -0.000148 -0.000041 -0.000310 0.000037 0.000048 0Cu 1f-1 -0.000048 -0.000068 -0.000111 -0.000058 0.000014 0.000027 0Cu 1f+2 -0.000329 0.000162 0.000079 -0.000472 0.000006 0.000045 0Cu 1f-2 -0.000186 0.000081 -0.000125 -0.000168 -0.000006 -0.000038 0Cu 1f+3 -0.000402 -0.000106 0.000135 -0.000537 0.000002 -0.000009 0Cu 1f-3 -0.000360 0.000020 -0.000174 -0.000320 -0.000000 0.000025 1Cu 1s 0.009057 -0.000066 0.000538 0.011011 -0.000214 -0.000111 1Cu 2s -0.028244 0.000212 -0.001662 -0.035110 0.000724 0.000263 1Cu 3s 0.070968 -0.000514 0.004245 0.085010 -0.001585 -0.001015 1Cu 4s 0.079833 -0.000627 0.004924 0.107759 -0.002568 -0.000189 1Cu 5s -0.475874 0.002022 0.005046 -0.840091 0.012471 -0.026548 1Cu 6s 0.178448 0.040247 -0.506025 0.577119 0.010794 0.067195 1Cu 1pz 0.011288 0.003823 0.000883 0.006644 0.000045 -0.000103 1Cu 1px -0.035303 0.001634 0.000011 -0.020619 0.000133 -0.000191 1Cu 1py -0.007451 -0.000804 0.004325 -0.004200 0.000066 -0.000595 1Cu 2pz -0.031780 -0.010553 -0.002582 -0.018719 -0.000079 0.000581 1Cu 2px 0.099498 -0.004582 -0.000027 0.058046 -0.000376 0.000616 1Cu 2py 0.021179 0.002331 -0.012058 0.011671 -0.000163 0.001846 1Cu 3pz -0.004507 -0.004537 0.000497 -0.002758 -0.000470 -0.001898 1Cu 3px 0.013164 -0.001177 -0.000132 0.009064 -0.000014 -0.000300 1Cu 3py 0.001054 -0.000186 -0.003976 0.003475 -0.000259 -0.001467 1Cu 1dz2 -0.038803 0.000950 0.000140 -0.038929 0.005770 -0.000133 1Cu 1dxz -0.052944 -0.000846 -0.002100 -0.051622 0.001653 0.000570 1Cu 1dyz -0.009767 -0.001291 0.000007 -0.010487 0.010764 -0.000211 1Cu 1dx2y2 0.078447 -0.001637 0.001386 0.077155 0.001692 0.000594 1Cu 1dxy 0.030091 0.000439 -0.000829 0.033968 0.004161 -0.001168 1Cu 2dz2 -0.019978 0.002801 0.000910 -0.019841 0.002676 -0.000410 1Cu 2dxz -0.027054 -0.003692 -0.002663 -0.026555 0.000913 0.001533 1Cu 2dyz -0.005191 -0.001476 0.001195 -0.005187 0.005318 0.001131 1Cu 2dx2y2 0.040137 -0.002661 0.002083 0.039577 0.000796 0.001124 1Cu 2dxy 0.015924 0.001421 -0.004746 0.017220 0.002019 -0.000189 1Cu 3dz2 -0.007259 -0.015529 -0.005099 -0.010095 0.000679 0.002018 1Cu 3dxz -0.011148 0.021092 0.008649 -0.012161 0.000274 -0.008137 1Cu 3dyz -0.001117 0.003197 -0.007771 -0.003536 0.000435 -0.011581 1Cu 3dx2y2 0.016059 0.010740 -0.007549 0.018472 -0.000320 -0.006134 1Cu 3dxy 0.004488 -0.007602 0.027251 0.008321 0.000071 -0.003618 1Cu 4pz 0.089361 0.086733 -0.001367 0.058049 0.011808 0.032026 1Cu 4px -0.271478 0.029068 -0.015886 -0.194717 0.002576 0.000310 1Cu 4py -0.043355 0.000375 0.082993 -0.058879 0.002006 0.020279 1Cu 4dz2 0.012454 0.026499 0.018120 -0.028218 -0.120012 0.034660 1Cu 4dxz 0.033964 -0.103815 0.006937 -0.065299 0.011024 0.032271 1Cu 4dyz -0.004585 -0.151352 0.014369 -0.002747 -0.416369 0.198657 1Cu 4dx2y2 -0.054499 -0.045701 -0.024293 0.098143 -0.043654 0.032131 1Cu 4dxy 0.033419 -0.027691 -0.164923 -0.028864 -0.151532 0.097380 1Cu 1f0 -0.000260 -0.000036 -0.000079 -0.000376 0.000013 -0.000097 1Cu 1f+1 0.000226 -0.000153 -0.000038 0.000306 -0.000038 -0.000057 1Cu 1f-1 0.000049 -0.000070 -0.000111 0.000061 -0.000014 -0.000029 1Cu 1f+2 0.000330 0.000154 0.000082 0.000475 -0.000006 -0.000061 1Cu 1f-2 0.000183 0.000077 -0.000124 0.000167 0.000005 0.000039 1Cu 1f+3 0.000402 -0.000115 0.000141 0.000532 -0.000001 0.000008 1Cu 1f-3 0.000361 0.000016 -0.000169 0.000323 -0.000001 -0.000025 2C 1s -0.009642 -0.019862 -0.022612 0.009656 -0.023320 0.003670 2C 2s -0.021494 -0.044899 -0.050618 0.021734 -0.052397 0.008187 2C 3s 0.047934 0.126626 0.127402 -0.071327 0.138849 -0.019631 2C 4s 0.012776 -0.131816 -0.054153 0.135235 -0.106945 0.013413 2C 5s 0.776626 2.547461 2.839263 -2.008135 3.685639 -0.787317 2C 1pz 0.006768 -0.042497 -0.031058 0.046673 -0.051984 0.002145 2C 1px -0.001132 -0.013457 -0.009984 0.021285 -0.007983 0.041549 2C 1py 0.003480 0.001321 -0.022533 0.007634 -0.026074 -0.006242 2C 2pz 0.027292 0.033169 0.060708 0.013747 0.036135 -0.001396 2C 2px 0.010651 0.008393 0.007576 -0.003198 0.004136 0.007705 2C 2py 0.010708 0.015600 0.045214 0.012818 0.033833 0.004639 2C 3pz 0.028935 -0.048763 0.035152 0.014633 0.239020 -0.195150 2C 3px -0.025890 -0.031196 -0.011564 0.143705 0.066029 0.237481 2C 3py 0.041290 0.148408 0.121884 -0.281922 0.193122 -0.179026 2C 1dz2 0.000391 0.001446 0.001356 -0.000581 0.000209 0.001710 2C 1dxz 0.000177 0.000255 -0.000056 0.001047 0.000104 0.000445 2C 1dyz 0.000734 0.001725 0.002730 -0.002424 0.000391 0.000099 2C 1dx2y2 -0.000045 -0.000096 0.000087 -0.002038 -0.000361 -0.001686 2C 1dxy 0.000058 0.000454 0.001031 -0.001327 0.000173 0.000708 2C 2dz2 0.006195 0.019502 0.037568 -0.012176 0.038194 -0.003567 2C 2dxz 0.002960 0.002034 0.023561 -0.003071 0.018974 0.014242 2C 2dyz 0.008568 0.041144 0.037860 -0.018172 0.050239 -0.021592 2C 2dx2y2 -0.003375 0.000136 -0.016455 -0.001147 -0.016136 -0.014317 2C 2dxy -0.001756 0.019302 0.003605 -0.001546 0.013848 0.017878 2C 1f0 -0.000223 -0.001484 -0.001432 0.000794 -0.001595 -0.001763 2C 1f+1 0.000258 0.002670 0.000662 -0.000418 0.002268 0.000360 2C 1f-1 -0.000876 -0.003220 -0.001435 0.002838 -0.002091 0.001821 2C 1f+2 -0.000233 -0.000444 0.000392 -0.000328 -0.000177 0.002429 2C 1f-2 -0.001513 -0.006501 -0.005496 0.004080 -0.006721 0.000767 2C 1f+3 0.001573 0.005449 0.006613 -0.003771 0.006819 -0.001796 2C 1f-3 -0.000974 -0.003754 -0.005750 0.002921 -0.005449 -0.001149 3C 1s -0.009932 -0.022630 0.020297 0.010357 0.022716 -0.004415 3C 2s -0.022124 -0.050687 0.045895 0.023303 0.051029 -0.009812 3C 3s 0.049791 0.129153 -0.129776 -0.075413 -0.135089 0.022418 3C 4s 0.010059 -0.065058 0.138812 0.138341 0.104705 -0.012901 3C 5s 0.823695 2.893457 -2.651879 -2.136856 -3.614721 0.963224 3C 1pz 0.002524 -0.020872 -0.002265 0.007701 0.022793 -0.010848 3C 1px 0.003817 -0.009904 0.001300 0.002793 0.018714 0.060646 3C 1py -0.004921 0.033029 -0.045854 -0.053414 -0.048086 0.024147 3C 2pz 0.009319 0.043893 -0.013824 0.009325 -0.032601 0.005066 3C 2px 0.005774 0.026834 -0.012583 0.007174 -0.020285 -0.007386 3C 2py -0.029328 -0.059715 0.033910 -0.009100 0.035203 -0.002724 3C 3pz 0.037472 0.117366 -0.170377 -0.261798 -0.177944 0.027162 3C 3px 0.035680 0.053568 -0.060426 -0.177709 -0.071023 0.609063 3C 3py -0.023091 -0.041775 -0.031490 -0.058201 0.282161 -0.097335 3C 1dz2 -0.000335 -0.001050 0.000808 0.002271 -0.000338 -0.002983 3C 1dxz 0.000155 0.000314 -0.000080 0.000725 -0.000033 0.003096 3C 1dyz -0.000370 -0.002524 0.001367 0.002444 -0.000138 0.001233 3C 1dx2y2 -0.000652 -0.000439 0.000715 -0.000809 0.000185 0.003604 3C 1dxy -0.000265 -0.001390 0.000955 0.000508 0.000203 0.001879 3C 2dz2 -0.002198 -0.010105 0.013921 0.009620 0.010621 -0.028506 3C 2dxz 0.005610 0.019600 -0.004113 -0.007137 -0.015830 0.029542 3C 2dyz -0.006414 -0.032049 0.043873 0.017144 0.046532 -0.011720 3C 2dx2y2 -0.006980 -0.043681 0.012577 0.009725 0.040231 0.017664 3C 2dxy -0.005645 -0.025176 0.020530 0.011021 0.029674 -0.007597 3C 1f0 0.000218 -0.001498 -0.000694 -0.000638 0.000962 0.002954 3C 1f+1 -0.001809 -0.008158 0.005852 0.004608 0.007549 -0.001714 3C 1f-1 -0.000995 -0.003447 0.003461 0.002193 0.003653 -0.002274 3C 1f+2 0.001712 0.005181 -0.006682 -0.004609 -0.006117 0.001213 3C 1f-2 -0.000108 -0.000468 0.001316 -0.000186 0.001370 0.000062 3C 1f+3 -0.000587 -0.003047 0.002633 0.002058 0.003009 0.004055 3C 1f-3 -0.000694 -0.001978 0.003457 0.001377 0.003342 -0.000258 4C 1s -0.005303 0.002566 0.002524 0.000436 0.003090 -0.000075 4C 2s -0.011655 0.006220 0.006109 0.000199 0.007033 -0.000091 4C 3s 0.032353 -0.013408 -0.011312 0.016237 -0.017872 -0.000971 4C 4s 0.022429 0.028372 0.020132 -0.102634 0.028788 -0.012499 4C 5s -0.532331 -1.069595 -1.319468 0.751411 -0.887838 0.069592 4C 1pz 0.020344 -0.000961 0.000964 -0.003634 0.001933 -0.010866 4C 1px 0.004990 0.000708 0.007497 -0.007153 -0.000881 -0.011656 4C 1py 0.011981 -0.006141 -0.013106 0.023729 0.005906 -0.003147 4C 2pz 0.001156 0.012682 0.062641 -0.006867 0.063324 -0.008446 4C 2px 0.009470 -0.015244 -0.019829 -0.016755 0.004904 -0.035624 4C 2py 0.000373 0.017324 -0.009084 0.013864 0.047853 -0.018863 4C 3pz 0.043491 0.284744 0.312137 -0.470429 0.947981 -0.338399 4C 3px 0.034630 0.005271 -0.040366 -0.150720 0.135302 -0.435343 4C 3py 0.038608 -0.004806 0.264903 -0.216196 0.619302 -0.306580 4C 1dz2 0.003234 -0.000056 0.003217 0.002328 0.000284 0.000412 4C 1dxz 0.001978 -0.003118 -0.001873 0.003332 -0.001783 -0.001473 4C 1dyz 0.004416 0.005404 0.004931 0.000812 0.001771 0.000012 4C 1dx2y2 -0.001971 0.003144 0.005618 -0.006676 0.002998 -0.000534 4C 1dxy 0.000564 0.003293 0.003622 -0.002774 0.001916 0.000431 4C 2dz2 0.001452 -0.005679 -0.026310 0.001807 -0.024603 0.009703 4C 2dxz 0.012332 -0.004840 -0.029574 -0.000121 -0.025659 -0.017672 4C 2dyz -0.005557 -0.020792 -0.023117 -0.010953 -0.018153 -0.004757 4C 2dx2y2 -0.015124 0.013413 0.015544 -0.003140 0.035501 -0.002557 4C 2dxy -0.003951 -0.004566 -0.004719 -0.011818 0.008417 -0.020948 4C 1f0 -0.000136 -0.000671 -0.000521 0.000290 -0.000918 0.001051 4C 1f+1 -0.000179 -0.000563 -0.001577 0.000157 -0.002249 -0.000752 4C 1f-1 -0.000377 -0.000259 0.001000 0.000242 0.000604 0.000119 4C 1f+2 0.000016 0.000027 0.001533 0.000739 0.001417 0.000335 4C 1f-2 0.000112 -0.001244 0.000201 0.000066 0.000116 -0.001067 4C 1f+3 -0.000024 0.001037 0.000247 -0.000050 0.000423 -0.000851 4C 1f-3 -0.000380 -0.001098 0.000240 0.000016 -0.002006 0.000650 5C 1s -0.005081 0.002744 -0.002593 0.000172 -0.003488 0.000431 5C 2s -0.011169 0.006539 -0.006281 -0.000365 -0.007857 0.000941 5C 3s 0.031849 -0.010212 0.012559 0.017989 0.018740 0.001225 5C 4s 0.017850 0.005690 -0.023169 -0.105919 -0.019249 0.002690 5C 5s -0.546031 -1.343249 1.152280 0.773505 0.861813 -0.239069 5C 1pz 0.005701 -0.011419 0.002909 0.025373 -0.007828 0.005869 5C 1px 0.005497 -0.003069 0.004863 0.007334 -0.003187 0.004345 5C 1py -0.023442 -0.002032 0.001783 0.006950 0.001387 -0.014770 5C 2pz 0.000082 -0.006725 -0.014706 0.005835 -0.046573 0.029785 5C 2px -0.015683 0.030625 -0.038325 0.015026 -0.037502 -0.027243 5C 2py -0.008015 -0.047909 0.004405 0.019089 0.063093 -0.031873 5C 3pz 0.037988 0.233140 0.014637 -0.207632 -0.542850 0.344178 5C 3px -0.010746 0.213770 -0.114080 -0.101617 -0.415752 -0.122303 5C 3py -0.075176 -0.267736 0.286219 0.539486 0.911988 -0.533479 5C 1dz2 -0.000260 -0.006183 0.002954 0.003714 0.002347 0.000511 5C 1dxz 0.001869 -0.002636 0.001364 0.004605 0.001394 -0.000794 5C 1dyz -0.003871 -0.005584 0.006279 0.001060 0.002218 -0.000681 5C 1dx2y2 -0.003484 0.001028 -0.003203 -0.005404 -0.001821 -0.001531 5C 1dxy -0.002599 -0.001618 0.001217 -0.002627 0.000259 0.001924 5C 2dz2 0.011987 0.003486 0.006362 0.002845 0.013966 0.013309 5C 2dxz 0.006209 -0.014027 0.006327 0.005611 0.025844 -0.022451 5C 2dyz 0.005614 0.018662 -0.022396 0.015920 -0.010210 -0.016253 5C 2dx2y2 -0.014822 0.038628 -0.011534 -0.004042 -0.042073 -0.017145 5C 2dxy 0.003865 0.020097 -0.006756 -0.007005 -0.021585 0.020831 5C 1f0 -0.000308 -0.000487 0.000109 0.000442 0.001528 -0.000687 5C 1f+1 0.000046 -0.000414 0.001539 -0.000110 0.001787 0.000078 5C 1f-1 -0.000194 0.000565 0.000820 0.000779 -0.000037 -0.001205 5C 1f+2 0.000339 -0.000898 -0.000929 -0.000375 0.000386 -0.000204 5C 1f-2 0.000652 0.000071 0.000552 -0.000110 -0.001045 0.000775 5C 1f+3 -0.000248 -0.000776 0.001025 0.000066 0.001579 0.001577 5C 1f-3 0.000003 0.001545 -0.000168 -0.000088 -0.002106 -0.000316 6C 1s -0.005084 -0.002739 0.002587 0.000096 -0.003473 0.000503 6C 2s -0.011179 -0.006520 0.006258 -0.000546 -0.007827 0.001105 6C 3s 0.032019 0.009975 -0.012217 0.018176 0.018689 0.000520 6C 4s 0.016754 -0.004644 0.021322 -0.105366 -0.019223 0.003072 6C 5s -0.543975 1.334877 -1.145918 0.808048 0.859819 -0.232529 6C 1pz -0.005860 -0.010976 0.002664 -0.025560 0.007871 -0.006490 6C 1px -0.005390 -0.002917 0.004825 -0.007534 0.003131 -0.005214 6C 1py 0.023426 -0.001915 0.001724 -0.007063 -0.001359 0.013345 6C 2pz -0.000077 -0.006322 -0.014771 -0.005436 0.046323 -0.029892 6C 2px 0.015902 0.030928 -0.038069 -0.015661 0.037732 0.022942 6C 2py 0.007838 -0.047492 0.004148 -0.020239 -0.062672 0.029093 6C 3pz -0.037538 0.230687 0.016787 0.209137 0.545138 -0.331123 6C 3px 0.011286 0.212987 -0.111591 0.105828 0.411244 0.109897 6C 3py 0.073878 -0.260940 0.278381 -0.543797 -0.911731 0.521320 6C 1dz2 -0.000247 0.006130 -0.002934 0.003853 0.002341 0.000508 6C 1dxz 0.001889 0.002558 -0.001292 0.004630 0.001390 -0.000784 6C 1dyz -0.003855 0.005577 -0.006274 0.001209 0.002212 -0.000625 6C 1dx2y2 -0.003491 -0.000952 0.003143 -0.005456 -0.001811 -0.001542 6C 1dxy -0.002607 0.001668 -0.001218 -0.002598 0.000236 0.001940 6C 2dz2 0.012038 -0.003271 -0.006159 0.002769 0.014043 0.012607 6C 2dxz 0.006208 0.013641 -0.006272 0.005822 0.025517 -0.022079 6C 2dyz 0.005660 -0.019025 0.022644 0.015346 -0.010252 -0.015314 6C 2dx2y2 -0.014974 -0.038700 0.011480 -0.004458 -0.042100 -0.016588 6C 2dxy 0.003779 -0.020117 0.006553 -0.007623 -0.021308 0.019928 6C 1f0 0.000303 -0.000490 0.000107 -0.000464 -0.001505 0.000600 6C 1f+1 -0.000068 -0.000412 0.001528 0.000133 -0.001799 -0.000031 6C 1f-1 0.000190 0.000580 0.000818 -0.000793 0.000044 0.001171 6C 1f+2 -0.000334 -0.000906 -0.000930 0.000366 -0.000401 0.000225 6C 1f-2 -0.000644 0.000057 0.000549 0.000138 0.001016 -0.000734 6C 1f+3 0.000235 -0.000805 0.001006 -0.000073 -0.001604 -0.001458 6C 1f-3 0.000008 0.001537 -0.000151 0.000088 0.002086 0.000279 7C 1s -0.005301 -0.002556 -0.002531 0.000417 0.003087 -0.000054 7C 2s -0.011651 -0.006191 -0.006128 0.000156 0.007026 -0.000047 7C 3s 0.032412 0.013222 0.011273 0.016171 -0.017918 -0.002276 7C 4s 0.021852 -0.027640 -0.019972 -0.101838 0.028934 -0.007646 7C 5s -0.530694 1.063102 1.332979 0.753043 -0.888405 0.095724 7C 1pz -0.020326 -0.001092 0.000904 0.003404 -0.001870 0.013752 7C 1px -0.005071 0.000408 0.007364 0.006585 0.000912 0.011430 7C 1py -0.011964 -0.005625 -0.013081 -0.023263 -0.005917 0.002773 7C 2pz -0.001002 0.013301 0.062939 0.006381 -0.063856 0.007905 7C 2px -0.009638 -0.016780 -0.021126 0.015626 -0.003454 0.034997 7C 2py -0.000306 0.017585 -0.009424 -0.013255 -0.047727 0.017493 7C 3pz -0.042324 0.279855 0.316767 0.466737 -0.954367 0.357006 7C 3px -0.033347 -0.001875 -0.042330 0.157026 -0.121211 0.458331 7C 3py -0.037923 -0.008777 0.265793 0.215565 -0.615620 0.308480 7C 1dz2 0.003246 -0.000009 -0.003187 0.002418 0.000296 0.000484 7C 1dxz 0.001962 0.003104 0.001904 0.003303 -0.001833 -0.001740 7C 1dyz 0.004414 -0.005400 -0.004933 0.000777 0.001754 -0.000040 7C 1dx2y2 -0.001975 -0.003020 -0.005674 -0.006638 0.002972 -0.000640 7C 1dxy 0.000552 -0.003280 -0.003648 -0.002868 0.001885 0.000194 7C 2dz2 0.001296 0.006055 0.026354 0.001846 -0.024772 0.008239 7C 2dxz 0.012586 0.004498 0.029305 -0.000803 -0.025456 -0.021669 7C 2dyz -0.005542 0.020903 0.023387 -0.010692 -0.018226 -0.006257 7C 2dx2y2 -0.015138 -0.013684 -0.015242 -0.003121 0.035613 0.000024 7C 2dxy -0.003863 0.004741 0.004164 -0.012145 0.008775 -0.021812 7C 1f0 0.000121 -0.000638 -0.000458 -0.000225 0.000886 -0.000964 7C 1f+1 0.000181 -0.000597 -0.001593 -0.000181 0.002290 0.000887 7C 1f-1 0.000376 -0.000243 0.001019 -0.000222 -0.000612 -0.000141 7C 1f+2 -0.000002 0.000046 0.001496 -0.000776 -0.001413 -0.000651 7C 1f-2 -0.000111 -0.001267 0.000168 -0.000144 -0.000081 0.001000 7C 1f+3 0.000032 0.001038 0.000217 0.000026 -0.000406 0.000811 7C 1f-3 0.000385 -0.001089 0.000279 -0.000021 0.002005 -0.000451 8C 1s -0.009891 0.022514 -0.020206 0.010923 0.022673 -0.004233 8C 2s -0.022032 0.050424 -0.045692 0.024578 0.050930 -0.009452 8C 3s 0.049537 -0.128239 0.129084 -0.078816 -0.134841 0.022743 8C 4s 0.010297 0.063031 -0.137299 0.140926 0.104602 -0.019562 8C 5s 0.817677 -2.867635 2.629193 -2.207448 -3.609586 0.958886 8C 1pz -0.002529 -0.020607 -0.002259 -0.007742 -0.022999 0.009807 8C 1px -0.003843 -0.010333 0.001523 -0.003755 -0.018496 -0.059694 8C 1py 0.005016 0.032247 -0.045237 0.054277 0.047966 -0.024475 8C 2pz -0.009196 0.044112 -0.014018 -0.008563 0.032667 -0.004868 8C 2px -0.006008 0.027171 -0.012704 -0.006477 0.020153 0.006592 8C 2py 0.029209 -0.059888 0.033996 0.007850 -0.035010 0.001989 8C 3pz -0.037349 0.115039 -0.166368 0.268148 0.174733 -0.030743 8C 3px -0.034399 0.046295 -0.056565 0.171012 0.073612 -0.590383 8C 3py 0.023325 -0.043651 -0.030690 0.057185 -0.282054 0.094903 8C 1dz2 -0.000318 0.000998 -0.000782 0.002261 -0.000329 -0.002817 8C 1dxz 0.000144 -0.000315 0.000100 0.000732 -0.000051 0.003148 8C 1dyz -0.000368 0.002500 -0.001348 0.002500 -0.000133 0.001288 8C 1dx2y2 -0.000656 0.000464 -0.000736 -0.000766 0.000190 0.003525 8C 1dxy -0.000262 0.001379 -0.000941 0.000505 0.000193 0.001801 8C 2dz2 -0.002140 0.009705 -0.014084 0.009772 0.010811 -0.027743 8C 2dxz 0.005601 -0.019127 0.004413 -0.007376 -0.016004 0.029661 8C 2dyz -0.006330 0.031782 -0.043669 0.018090 0.046236 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-0.000238 33O 1f+3 0.000783 -0.000053 -0.000228 0.000368 -0.000005 -0.000146 33O 1f-3 0.000114 -0.000213 -0.000131 0.000092 0.000080 -0.000012 34O 1s -0.005330 0.006754 -0.006540 -0.002984 0.003466 -0.000323 34O 2s -0.012971 0.016842 -0.016141 -0.007098 0.008612 -0.000989 34O 3s 0.020897 -0.034116 0.030011 0.009939 -0.017553 0.003552 34O 4s 0.038040 -0.012062 0.030224 0.024652 -0.011646 -0.003859 34O 5s 0.164782 -0.158839 0.100619 0.022718 0.077647 0.115862 34O 1pz -0.044558 -0.019685 -0.019065 -0.033255 -0.011417 0.015537 34O 1px -0.001342 -0.013807 -0.000137 -0.015890 -0.008918 -0.014243 34O 1py 0.054316 -0.001816 -0.025305 0.073661 0.016713 0.003598 34O 2pz -0.041364 -0.010868 -0.017510 -0.024163 -0.005217 0.011785 34O 2px 0.006174 -0.007404 -0.000738 -0.013834 0.000364 0.001466 34O 2py 0.045463 -0.004877 -0.022433 0.060240 0.011498 0.001799 34O 3pz -0.042017 -0.036489 -0.023778 -0.074811 -0.049133 0.026750 34O 3px 0.042443 0.018187 -0.041979 -0.013665 0.133625 -0.044357 34O 3py 0.051322 -0.024103 -0.000846 0.132603 -0.003580 -0.020020 34O 1dz2 -0.000237 0.000264 -0.000254 0.000512 0.000312 -0.000027 34O 1dxz -0.000488 -0.000511 -0.000132 -0.000590 0.000041 0.000440 34O 1dyz 0.000985 0.000014 0.000113 0.001219 -0.000086 -0.000451 34O 1dx2y2 0.001277 -0.000269 0.000078 0.000621 -0.000288 -0.000182 34O 1dxy 0.000443 0.000260 -0.000555 0.000769 0.000356 0.000206 34O 2dz2 -0.004736 0.001090 -0.000248 0.001194 -0.002137 -0.003644 34O 2dxz -0.001414 -0.000389 0.000074 -0.003358 -0.000613 -0.000166 34O 2dyz 0.002559 0.003277 -0.002475 0.005074 -0.000455 0.001242 34O 2dx2y2 0.010944 0.000100 -0.001880 0.001171 0.004046 0.002115 34O 2dxy -0.001639 -0.001554 0.001043 0.002333 -0.001881 -0.001064 34O 1f0 0.000319 0.000044 0.000103 0.000424 0.000031 0.000017 34O 1f+1 -0.000536 0.000283 -0.000029 0.000075 -0.000073 0.000004 34O 1f-1 -0.000214 0.000022 0.000131 -0.000352 0.000012 -0.000067 34O 1f+2 -0.000672 -0.000056 -0.000161 -0.000703 0.000077 -0.000088 34O 1f-2 0.000303 0.000454 -0.000244 0.000628 0.000172 0.000020 34O 1f+3 -0.001129 0.000128 0.000095 -0.000585 -0.000179 -0.000050 34O 1f-3 -0.000556 0.000122 -0.000054 -0.000545 0.000079 -0.000181 35O 1s -0.004332 0.006085 0.005956 -0.004127 -0.003800 -0.004642 35O 2s -0.010487 0.014983 0.014757 -0.010022 -0.009551 -0.012003 35O 3s 0.016286 -0.027085 -0.028011 0.016611 0.020771 0.029893 35O 4s 0.035409 -0.027449 -0.016386 0.021694 0.003637 -0.024414 35O 5s 0.093339 -0.164005 -0.209849 0.113459 0.000405 0.376294 35O 1pz -0.065412 -0.024061 -0.000585 -0.069304 0.021291 0.012373 35O 1px 0.018245 -0.013029 -0.006183 -0.014761 0.001171 -0.030317 35O 1py -0.034833 0.015514 -0.024728 -0.035641 0.015509 0.002573 35O 2pz -0.056935 -0.019846 0.004754 -0.053901 0.014052 0.010866 35O 2px 0.018763 -0.014671 -0.008522 -0.010523 -0.001157 -0.018413 35O 2py -0.030669 0.014152 -0.015805 -0.025533 0.005281 0.000710 35O 3pz -0.057313 -0.030677 -0.019746 -0.150876 0.039176 0.007465 35O 3px 0.030929 -0.033681 -0.045164 0.024336 -0.120933 0.082652 35O 3py -0.019995 0.009758 -0.075643 -0.064084 0.002624 0.050177 35O 1dz2 -0.001173 -0.000153 -0.000082 -0.000632 -0.000044 0.000849 35O 1dxz -0.000272 -0.000476 -0.000168 -0.000170 0.000304 0.000752 35O 1dyz -0.001144 -0.000079 -0.000122 -0.001335 0.000126 0.000269 35O 1dx2y2 0.001199 -0.000082 0.000403 0.000072 0.000151 -0.000965 35O 1dxy 0.000504 0.000048 -0.000398 -0.000719 0.000292 -0.000528 35O 2dz2 -0.006539 0.000034 0.001718 -0.002457 0.001951 -0.001828 35O 2dxz -0.000361 0.000043 0.001570 0.000003 0.000433 0.002917 35O 2dyz -0.002774 -0.001829 -0.001808 -0.004578 -0.000667 0.001181 35O 2dx2y2 0.005577 -0.001590 -0.002535 0.003201 -0.002228 0.002684 35O 2dxy 0.005226 -0.002203 -0.004758 -0.001548 -0.001644 0.001543 35O 1f0 0.000512 -0.000028 0.000025 0.000417 0.000016 0.000133 35O 1f+1 -0.000861 -0.000017 0.000123 -0.000712 0.000155 0.000098 35O 1f-1 -0.000003 -0.000087 0.000114 0.000067 0.000139 0.000112 35O 1f+2 -0.000330 0.000100 0.000348 -0.000083 -0.000132 -0.000007 35O 1f-2 -0.000652 -0.000306 -0.000282 -0.000888 0.000150 -0.000109 35O 1f+3 -0.000657 0.000231 -0.000051 -0.000734 0.000012 -0.000262 35O 1f-3 -0.000520 0.000256 0.000704 0.000150 0.000002 0.000162 114 115 116 117 118 119 0.10861 0.11019 0.11814 0.12068 0.12347 0.12378 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000517 -0.006002 -0.001765 0.000915 -0.004702 -0.004328 0Cu 2s -0.001579 0.018227 0.006063 -0.002631 0.013773 0.013094 0Cu 3s 0.004114 -0.048017 -0.012895 0.007587 -0.038537 -0.034743 0Cu 4s 0.004433 -0.050831 -0.022765 0.006316 -0.035457 -0.036841 0Cu 5s -0.057571 0.569257 0.531991 0.018151 0.005332 0.249323 0Cu 6s 0.304669 -2.342782 -0.851248 -0.488215 1.560091 0.411981 0Cu 1pz 0.000186 -0.002771 0.000946 -0.000489 0.002062 -0.003457 0Cu 1px -0.000552 0.007469 0.000988 -0.000533 0.003872 0.003414 0Cu 1py -0.000651 0.001639 0.002334 -0.001028 0.002315 0.001134 0Cu 2pz -0.000680 0.007974 -0.002793 0.001272 -0.005877 0.009845 0Cu 2px 0.001524 -0.021492 -0.003279 0.001404 -0.010914 -0.009624 0Cu 2py 0.001823 -0.004653 -0.006336 0.002931 -0.006654 -0.003785 0Cu 3pz 0.000807 -0.000366 0.000686 0.000960 -0.000559 0.000755 0Cu 3px 0.000301 0.000914 0.004445 0.001240 -0.002464 -0.001997 0Cu 3py 0.000575 -0.000390 -0.003082 0.000474 -0.000544 0.004639 0Cu 1dz2 -0.001293 -0.000311 -0.000095 0.001028 0.002406 -0.004672 0Cu 1dxz 0.001800 0.001333 -0.004095 -0.001691 -0.005051 -0.001162 0Cu 1dyz -0.001945 -0.000331 -0.000552 0.011607 0.002000 0.001493 0Cu 1dx2y2 0.000585 -0.002238 0.002472 -0.002556 0.002296 0.001400 0Cu 1dxy 0.000376 -0.000240 0.001006 0.002693 0.004191 -0.000368 0Cu 2dz2 0.000190 -0.000206 0.000360 -0.002708 0.000760 -0.003320 0Cu 2dxz 0.001705 0.000947 -0.002054 -0.000941 -0.002945 -0.000427 0Cu 2dyz -0.000770 -0.000340 -0.000034 0.006932 0.000283 0.001676 0Cu 2dx2y2 0.001123 -0.000958 0.001429 -0.002115 -0.000906 -0.000943 0Cu 2dxy 0.000870 0.000904 -0.001136 0.000768 0.003421 0.001477 0Cu 3dz2 -0.005801 -0.000100 -0.002632 0.021041 0.003638 0.006773 0Cu 3dxz -0.005298 -0.002467 -0.000759 -0.000844 0.003958 -0.000433 0Cu 3dyz -0.005086 0.000202 -0.001167 -0.004866 0.004959 -0.004285 0Cu 3dx2y2 -0.006072 0.000036 0.000226 0.005664 0.010666 0.008032 0Cu 3dxy -0.005350 -0.006207 0.010820 0.004413 -0.007336 -0.010081 0Cu 4pz 0.014166 -0.023688 -0.000353 -0.014487 0.040044 -0.013884 0Cu 4px -0.003803 0.075787 -0.080720 -0.002118 0.014618 0.026062 0Cu 4py -0.016415 0.018062 0.048637 -0.014485 0.026734 -0.050895 0Cu 4dz2 0.058047 0.034535 -0.032961 -0.104054 -0.094491 -0.112790 0Cu 4dxz 0.064108 0.100954 0.025118 0.099035 -0.213362 -0.158005 0Cu 4dyz 0.111901 -0.011051 0.009758 0.291658 0.064675 0.065908 0Cu 4dx2y2 0.087422 -0.122498 0.050331 -0.127300 0.173675 0.099668 0Cu 4dxy 0.073463 -0.008676 -0.066511 0.034768 0.157827 0.257506 0Cu 1f0 0.000009 -0.000101 -0.000032 0.000063 -0.000029 -0.000071 0Cu 1f+1 0.000015 0.000110 -0.000005 -0.000230 0.000061 0.000071 0Cu 1f-1 0.000007 0.000079 0.000137 -0.000088 -0.000064 0.000044 0Cu 1f+2 0.000116 0.000146 -0.000071 0.000089 0.000050 0.000269 0Cu 1f-2 -0.000054 0.000076 0.000070 0.000012 -0.000079 -0.000047 0Cu 1f+3 -0.000084 0.000097 -0.000005 -0.000023 0.000378 0.000154 0Cu 1f-3 -0.000044 0.000110 0.000079 0.000048 -0.000043 -0.000095 1Cu 1s -0.000503 0.006163 -0.001306 -0.001135 0.007295 0.001817 1Cu 2s 0.001552 -0.018810 0.004697 0.003384 -0.021977 -0.005232 1Cu 3s -0.003986 0.049153 -0.009181 -0.009200 0.058714 0.015051 1Cu 4s -0.004461 0.053198 -0.019077 -0.009114 0.061149 0.012833 1Cu 5s 0.065057 -0.607450 0.521336 0.040164 -0.369816 0.064065 1Cu 6s -0.319512 2.390888 -0.988689 0.391720 -0.964428 -0.912790 1Cu 1pz 0.000052 -0.002702 -0.000925 -0.000521 -0.002071 0.003337 1Cu 1px -0.000541 0.007394 -0.000688 -0.000689 0.006241 0.001745 1Cu 1py -0.000742 0.001617 -0.001984 -0.001124 0.001451 0.000524 1Cu 2pz -0.000268 0.007787 0.002742 0.001374 0.006023 -0.009430 1Cu 2px 0.001507 -0.021301 0.002447 0.001893 -0.017642 -0.004943 1Cu 2py 0.002093 -0.004579 0.005331 0.003181 -0.004592 -0.001233 1Cu 3pz 0.000625 -0.000482 -0.000758 0.000861 -0.000821 -0.001478 1Cu 3px 0.000186 0.001193 -0.004753 0.000812 -0.003153 -0.000845 1Cu 3py 0.000469 -0.000459 0.003004 0.000670 0.003372 -0.002827 1Cu 1dz2 0.001511 -0.000199 -0.000002 -0.001297 0.001589 -0.004707 1Cu 1dxz -0.001892 -0.001850 -0.003904 0.001393 0.002832 0.002585 1Cu 1dyz 0.001903 0.000057 -0.000081 -0.011551 -0.003025 0.000095 1Cu 1dx2y2 -0.000290 0.003222 0.002105 0.002049 -0.002224 -0.001159 1Cu 1dxy -0.000495 0.000480 0.000740 -0.002786 -0.003950 -0.003810 1Cu 2dz2 -0.000079 -0.000033 0.000268 0.002558 0.001611 -0.002791 1Cu 2dxz -0.001672 -0.001160 -0.001924 0.000765 0.001386 0.001622 1Cu 2dyz 0.000861 0.000307 0.000309 -0.006778 -0.001274 0.001507 1Cu 2dx2y2 -0.000919 0.001473 0.001386 0.001814 0.001469 0.000058 1Cu 2dxy -0.000937 -0.000704 -0.001359 -0.000938 -0.004126 -0.002081 1Cu 3dz2 0.005686 -0.000075 -0.001858 -0.021100 -0.006458 0.002332 1Cu 3dxz 0.004757 0.002173 -0.001169 0.000860 -0.001150 -0.003053 1Cu 3dyz 0.003958 -0.001062 -0.001930 0.004110 -0.003200 -0.008626 1Cu 3dx2y2 0.005713 -0.000190 -0.000435 -0.005211 -0.013207 -0.003658 1Cu 3dxy 0.005308 0.005631 0.011273 -0.003569 0.012733 0.000780 1Cu 4pz 0.016951 -0.021128 0.003155 -0.013394 0.027014 0.044549 1Cu 4px -0.001190 0.069694 0.081631 0.005854 0.033411 -0.001467 1Cu 4py -0.014754 0.018711 -0.044863 -0.016926 -0.026201 0.045133 1Cu 4dz2 -0.055789 -0.034512 -0.032123 0.099374 0.135453 -0.000294 1Cu 4dxz -0.060215 -0.111817 0.051006 -0.093850 0.283494 0.090971 1Cu 4dyz -0.099047 0.023788 0.015039 -0.288729 -0.068599 0.027984 1Cu 4dx2y2 -0.086221 0.137635 0.027233 0.121797 -0.213349 -0.084039 1Cu 4dxy -0.067643 0.023372 -0.074389 -0.042099 -0.312709 0.010870 1Cu 1f0 -0.000005 -0.000114 0.000028 0.000079 -0.000067 -0.000004 1Cu 1f+1 0.000015 0.000118 0.000023 -0.000239 0.000113 0.000017 1Cu 1f-1 0.000003 0.000082 -0.000134 -0.000105 -0.000049 -0.000104 1Cu 1f+2 0.000118 0.000150 0.000074 0.000082 0.000286 -0.000116 1Cu 1f-2 -0.000053 0.000083 -0.000070 0.000008 -0.000066 -0.000042 1Cu 1f+3 -0.000087 0.000108 0.000028 -0.000021 0.000402 0.000266 1Cu 1f-3 -0.000046 0.000117 -0.000076 0.000042 -0.000068 0.000013 2C 1s 0.008261 -0.001313 0.010188 0.007000 -0.004152 0.003760 2C 2s 0.018662 -0.002747 0.023120 0.015910 -0.009679 0.008417 2C 3s -0.051381 0.001105 -0.065258 -0.046483 0.032755 -0.021326 2C 4s 0.073752 0.030061 0.088201 0.079353 -0.060033 0.021265 2C 5s -1.324517 0.005508 -1.834092 -1.365517 0.784838 -0.779193 2C 1pz 0.017378 -0.039166 0.051088 0.042716 0.052115 -0.041269 2C 1px 0.047923 0.101110 -0.095819 -0.104348 -0.026210 0.061240 2C 1py -0.020539 0.024303 0.008974 0.014199 -0.118962 0.062293 2C 2pz 0.015919 -0.005718 -0.019898 0.002237 0.033784 -0.025800 2C 2px -0.004184 0.035617 -0.017017 -0.014397 -0.008597 0.012334 2C 2py 0.012360 0.009720 -0.020581 -0.001207 0.000277 0.009940 2C 3pz -0.237055 -0.187026 -0.139184 -0.100629 0.588765 -0.480275 2C 3px 0.369899 0.441396 -0.827555 -0.925193 -0.111387 0.502260 2C 3py -0.395556 0.157774 -0.256322 -0.204699 -0.715149 0.164889 2C 1dz2 0.003593 -0.001640 0.003105 0.002891 0.000641 -0.000448 2C 1dxz 0.003022 0.003215 -0.001379 -0.002185 0.004301 0.001535 2C 1dyz 0.000394 -0.002487 0.008037 0.008286 -0.004106 0.000344 2C 1dx2y2 -0.003997 -0.002608 0.003657 0.004702 -0.001257 -0.004202 2C 1dxy 0.001488 0.008267 -0.006934 -0.008367 -0.007570 0.009310 2C 2dz2 -0.004542 0.001137 -0.030488 -0.022200 0.040609 -0.027877 2C 2dxz 0.013509 0.011316 -0.030343 -0.029239 0.037776 -0.015249 2C 2dyz -0.032472 -0.013066 -0.022831 -0.008569 0.012708 -0.010970 2C 2dx2y2 -0.013229 -0.027306 0.042718 0.040306 -0.023127 0.000599 2C 2dxy 0.005996 0.051209 -0.051194 -0.044553 -0.047464 0.053473 2C 1f0 -0.000964 -0.004751 0.004721 0.004540 0.002997 -0.004163 2C 1f+1 -0.000678 0.003951 -0.004819 -0.003711 -0.004080 0.003855 2C 1f-1 0.002178 0.002515 -0.002566 -0.002898 0.001094 0.000059 2C 1f+2 0.002804 0.002327 -0.001766 -0.002520 0.001280 0.000006 2C 1f-2 0.002278 -0.000601 0.004390 0.002884 0.000433 -0.000199 2C 1f+3 -0.002996 -0.002433 -0.002410 -0.000989 0.005626 -0.003694 2C 1f-3 -0.000406 -0.001552 0.004945 0.004382 -0.005378 0.002716 3C 1s 0.003472 0.004225 0.010944 0.003219 -0.009788 0.001175 3C 2s 0.007437 0.009379 0.024723 0.007245 -0.022405 0.002821 3C 3s -0.009510 -0.021813 -0.065356 -0.020298 0.067803 -0.011208 3C 4s -0.033842 0.005330 0.072497 0.038693 -0.148174 0.026002 3C 5s -0.444659 -0.486361 -2.088239 -0.647680 2.093535 -0.167646 3C 1pz 0.003606 -0.028628 0.029136 -0.082894 0.017977 -0.068181 3C 1px -0.053014 0.090696 0.071709 0.079227 0.054758 0.070707 3C 1py -0.018841 0.004188 0.002210 -0.022319 0.044867 -0.010927 3C 2pz 0.006195 -0.008392 -0.025114 -0.004004 0.005344 -0.017462 3C 2px 0.001567 0.034451 -0.000969 0.020580 0.006471 0.008313 3C 2py 0.001599 0.006100 0.038208 -0.015850 0.014388 -0.006909 3C 3pz -0.117496 -0.218811 -0.173292 -0.704984 0.418662 -0.393161 3C 3px -0.477718 0.291249 0.307602 0.513811 0.710412 0.583761 3C 3py -0.024244 0.097872 0.626207 0.076158 -0.445532 0.048845 3C 1dz2 0.003568 -0.004260 -0.004345 -0.005107 -0.002735 -0.006976 3C 1dxz -0.001934 0.005915 0.004054 0.008971 0.002082 0.008367 3C 1dyz -0.000563 0.000972 -0.005856 0.001210 0.006811 0.001954 3C 1dx2y2 -0.003577 0.002535 0.000095 -0.000509 0.010811 0.002819 3C 1dxy -0.000929 -0.002519 -0.002337 -0.000612 0.003766 -0.001157 3C 2dz2 0.020865 -0.028824 -0.015962 -0.026280 -0.025267 -0.022779 3C 2dxz -0.020854 0.033321 -0.002156 0.046799 0.023092 0.042206 3C 2dyz 0.004386 0.014243 0.035133 0.033899 -0.052037 0.027864 3C 2dx2y2 -0.012680 0.028756 0.069062 -0.002423 0.013799 -0.006305 3C 2dxy 0.002514 0.008958 0.024979 0.004092 -0.023138 0.005076 3C 1f0 -0.002053 0.003577 0.004782 0.001255 0.002053 0.000524 3C 1f+1 0.000921 -0.000593 0.005548 -0.003791 -0.002326 -0.003560 3C 1f-1 0.001334 -0.000581 0.001365 0.000108 -0.004121 0.000718 3C 1f+2 -0.000224 -0.000474 -0.001679 -0.002055 0.004032 -0.001674 3C 1f-2 -0.000168 0.001380 0.001852 0.003534 -0.003233 0.003014 3C 1f+3 -0.003264 0.005337 0.004224 0.004850 0.002561 0.003908 3C 1f-3 -0.000004 0.002289 0.002932 0.003618 -0.002828 0.002949 4C 1s -0.000543 -0.000377 -0.004530 -0.002559 0.004250 -0.002296 4C 2s -0.001019 -0.000960 -0.009760 -0.005194 0.009212 -0.005296 4C 3s -0.022740 0.007732 0.002391 -0.015422 -0.015991 0.012201 4C 4s 0.144189 -0.024015 0.142632 0.212354 -0.088498 0.025662 4C 5s 0.595889 -0.046186 0.913569 0.416472 -0.235674 0.508217 4C 1pz -0.029731 -0.002184 -0.021428 -0.011223 -0.020829 -0.018171 4C 1px -0.009892 0.029817 -0.014173 -0.017933 0.000823 0.025045 4C 1py -0.010892 0.002500 -0.031373 -0.031979 0.043970 -0.005351 4C 2pz -0.001183 -0.030767 -0.095209 -0.041693 0.062794 -0.043555 4C 2px -0.047212 0.137306 -0.008743 -0.019695 -0.027532 -0.013728 4C 2py -0.018631 0.035059 -0.074744 -0.049657 0.063471 -0.023992 4C 3pz -0.327148 -0.088788 -0.308280 -0.335398 -0.193146 -0.106182 4C 3px -0.339803 0.213439 0.167159 0.083284 0.044500 -0.179425 4C 3py -0.187629 -0.013149 -0.162580 -0.255649 0.298041 -0.224599 4C 1dz2 -0.000122 0.003003 -0.002630 -0.001774 -0.001945 0.004002 4C 1dxz -0.002026 -0.003869 0.002545 0.002658 0.000208 -0.004626 4C 1dyz 0.000812 -0.000580 0.001678 0.002848 -0.001229 -0.000322 4C 1dx2y2 0.000144 -0.000877 0.003173 0.002613 -0.002783 0.000580 4C 1dxy -0.000557 -0.001847 0.003670 0.005147 -0.002056 -0.001879 4C 2dz2 -0.008843 -0.006020 0.007854 -0.007755 -0.026119 0.017658 4C 2dxz -0.042170 0.000601 0.029079 0.019505 -0.024416 -0.015131 4C 2dyz -0.006312 0.001508 0.026141 0.012643 -0.024095 0.008816 4C 2dx2y2 0.025766 0.001393 -0.006341 0.011908 0.014820 0.000348 4C 2dxy -0.005476 -0.011468 0.031359 0.018940 -0.000180 -0.021767 4C 1f0 -0.001088 -0.000529 0.000375 0.000371 0.001976 -0.002178 4C 1f+1 -0.002710 0.001654 -0.003000 -0.003574 -0.001459 0.001147 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0.000857 0.000743 0.002059 -0.000635 -0.002206 6C 1f+2 -0.000518 -0.000108 -0.001035 -0.000019 0.001651 0.000000 6C 1f-2 0.000737 -0.001251 -0.001914 0.000858 -0.000419 -0.002844 6C 1f+3 -0.002328 -0.001315 0.002056 0.000050 0.004256 0.001706 6C 1f-3 0.001272 0.001424 -0.001698 0.002841 -0.000023 -0.003824 7C 1s 0.000543 0.000506 -0.004783 0.001980 0.001879 -0.003248 7C 2s 0.001029 0.001238 -0.010251 0.003914 0.004409 -0.007228 7C 3s 0.022472 -0.006054 0.000824 0.015949 -0.005235 0.018716 7C 4s -0.144925 0.012639 0.165541 -0.194632 -0.019110 0.043954 7C 5s -0.565964 0.026125 0.943055 -0.304029 -0.571486 0.323420 7C 1pz -0.028256 -0.002552 0.021631 -0.010238 -0.039575 -0.013570 7C 1px -0.008191 0.029532 0.016610 -0.017642 0.023225 -0.011141 7C 1py -0.010647 0.002933 0.034649 -0.027576 0.013725 0.033029 7C 2pz 0.001152 -0.026767 0.100631 -0.033409 -0.019298 0.063536 7C 2px -0.044319 0.139039 0.005819 -0.019414 -0.030351 -0.011452 7C 2py -0.016793 0.039280 0.081066 -0.043055 -0.002055 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-0.000025 -0.003004 0.001128 0.003045 0.001400 0.001520 30O 2dyz 0.000932 -0.000131 -0.004778 -0.000376 0.003368 -0.000060 30O 2dx2y2 -0.002911 0.005130 -0.001929 0.001567 0.004717 0.001304 30O 2dxy -0.000267 0.001847 -0.002970 0.000922 -0.001281 0.000564 30O 1f0 -0.000207 0.000235 -0.000038 0.000107 -0.000140 -0.000003 30O 1f+1 -0.000162 0.000052 0.000199 -0.000313 -0.000122 -0.000221 30O 1f-1 -0.000101 0.000160 0.000208 0.000068 -0.000202 0.000035 30O 1f+2 0.000083 -0.000224 0.000130 0.000109 -0.000433 0.000012 30O 1f-2 0.000229 -0.000469 -0.000210 -0.000038 0.000279 0.000245 30O 1f+3 0.000067 0.000021 0.000220 0.000192 -0.000336 -0.000160 30O 1f-3 0.000076 -0.000398 0.000067 -0.000228 -0.000277 -0.000180 31O 1s 0.002625 0.003499 -0.002024 0.002034 0.005516 -0.001845 31O 2s 0.006783 0.008238 -0.004961 0.004944 0.013606 -0.005380 31O 3s -0.017188 -0.009329 0.008933 -0.008702 -0.024008 0.023404 31O 4s 0.012239 -0.033074 0.013567 -0.007827 -0.035852 -0.065807 31O 5s -0.143875 -0.145465 -0.049764 0.024202 -0.034066 0.243810 31O 1pz -0.015183 0.003794 -0.008396 -0.016834 0.006411 0.018907 31O 1px -0.027336 0.022917 -0.024753 0.002628 0.000553 0.002082 31O 1py -0.021500 -0.002791 -0.004883 0.008421 0.015669 0.002128 31O 2pz -0.012747 0.000632 -0.002627 -0.011403 0.001108 0.004832 31O 2px -0.023749 0.016405 -0.015565 -0.004603 0.005127 0.005064 31O 2py -0.013517 -0.000551 -0.005546 0.002151 0.014338 0.009260 31O 3pz -0.025672 -0.074975 -0.056188 -0.021758 0.008843 0.050704 31O 3px 0.024502 0.137133 -0.045292 0.046402 -0.044433 -0.009849 31O 3py -0.054861 0.064902 0.051217 0.035854 0.066266 0.028126 31O 1dz2 -0.000639 -0.000124 0.000149 -0.000061 0.000244 0.000427 31O 1dxz -0.000418 -0.000915 -0.000192 -0.000349 -0.000006 0.000346 31O 1dyz 0.000158 -0.001471 -0.000363 -0.000246 -0.000839 -0.000930 31O 1dx2y2 0.001059 -0.000371 -0.000006 0.000283 -0.001307 -0.000846 31O 1dxy 0.000392 0.000610 0.000272 -0.000061 0.000128 0.000126 31O 2dz2 0.001217 -0.000472 0.000380 -0.000570 -0.000904 -0.000162 31O 2dxz 0.000236 0.002846 0.001043 -0.002828 -0.001622 0.000368 31O 2dyz -0.000828 -0.000065 -0.004798 0.000238 0.000350 -0.001928 31O 2dx2y2 0.003018 -0.004909 -0.002036 -0.001831 -0.002526 -0.002335 31O 2dxy 0.000019 -0.001743 -0.002600 -0.001115 0.000207 0.000704 31O 1f0 -0.000213 0.000203 0.000029 0.000127 -0.000044 -0.000106 31O 1f+1 -0.000174 0.000048 -0.000181 -0.000312 -0.000129 0.000086 31O 1f-1 -0.000110 0.000160 -0.000220 0.000042 -0.000112 -0.000206 31O 1f+2 0.000076 -0.000205 -0.000149 0.000074 -0.000184 -0.000336 31O 1f-2 0.000238 -0.000449 0.000237 -0.000037 0.000280 0.000039 31O 1f+3 0.000066 0.000044 -0.000265 0.000157 -0.000252 -0.000116 31O 1f-3 0.000075 -0.000375 -0.000052 -0.000236 -0.000206 -0.000090 32O 1s 0.001052 -0.008452 0.001310 -0.000181 -0.001585 0.002038 32O 2s 0.002627 -0.020492 0.003631 -0.000477 -0.003707 0.005276 32O 3s -0.005495 0.034020 -0.013555 0.001591 0.003123 -0.014274 32O 4s -0.003108 0.074661 0.023528 0.001134 0.019009 0.007157 32O 5s -0.029794 0.068764 -0.117950 -0.005774 0.010846 -0.095610 32O 1pz -0.139835 -0.010094 -0.000515 -0.042747 -0.022400 -0.040394 32O 1px -0.045974 -0.014922 0.019889 -0.030836 0.060489 0.024081 32O 1py -0.003735 0.046995 -0.024736 0.010583 -0.033896 -0.020918 32O 2pz -0.067536 -0.014485 0.003653 -0.025368 -0.012393 -0.022581 32O 2px -0.024534 0.018606 -0.000262 -0.014095 0.032020 0.009624 32O 2py -0.001245 0.022203 -0.009980 0.005107 -0.013689 -0.010667 32O 3pz -0.385788 0.020128 -0.008151 -0.138815 -0.073300 -0.086467 32O 3px -0.111225 -0.181909 0.100859 -0.118604 0.225651 0.091458 32O 3py -0.012168 0.096060 -0.066213 0.023681 -0.114823 -0.043196 32O 1dz2 0.000366 -0.000015 0.000224 0.000081 0.000957 0.000473 32O 1dxz -0.000569 0.000155 0.000073 -0.000109 0.001020 0.000191 32O 1dyz 0.000827 0.000273 -0.000217 0.000286 -0.000507 -0.000006 32O 1dx2y2 -0.000188 -0.000813 0.000008 0.000195 -0.000812 -0.000170 32O 1dxy 0.000345 -0.000150 0.000187 0.000046 0.000290 0.000127 32O 2dz2 0.008787 -0.003365 0.002816 0.000218 0.004692 0.005540 32O 2dxz -0.010685 -0.001647 0.000258 -0.001971 0.002314 -0.000148 32O 2dyz 0.011942 0.000776 0.000546 0.000113 0.000140 0.004105 32O 2dx2y2 -0.003558 -0.007646 0.003174 -0.000991 0.000948 0.000796 32O 2dxy 0.004331 0.002756 -0.000675 0.000387 0.000379 0.000421 32O 1f0 -0.000795 -0.000603 0.000362 -0.000500 0.000117 0.000036 32O 1f+1 -0.000738 0.000309 -0.000159 -0.000269 -0.000093 -0.000243 32O 1f-1 0.000817 -0.000506 0.000440 -0.000107 0.000417 0.000629 32O 1f+2 -0.000598 0.000167 -0.000149 -0.000152 -0.000030 -0.000200 32O 1f-2 -0.001016 -0.000382 0.000253 -0.000124 0.000442 0.000035 32O 1f+3 0.000177 -0.000089 -0.000020 0.000003 0.000040 -0.000067 32O 1f-3 0.000563 0.000282 0.000053 -0.000056 0.000413 0.000182 33O 1s 0.002400 0.001781 -0.001928 -0.000288 0.009228 0.002862 33O 2s 0.006170 0.003981 -0.005361 -0.000309 0.023011 0.007497 33O 3s -0.017306 -0.000822 0.018187 -0.005879 -0.046865 -0.021288 33O 4s 0.018712 -0.026321 -0.031362 0.034705 -0.022609 0.025780 33O 5s 0.072846 -0.140923 0.257947 -0.171128 -0.093291 -0.127468 33O 1pz -0.005697 -0.011642 -0.026934 0.021474 0.010157 0.042363 33O 1px 0.001091 0.016894 0.000826 0.004025 -0.005787 -0.004129 33O 1py 0.002689 0.021909 0.001525 0.007784 -0.015165 -0.052547 33O 2pz 0.010147 -0.010477 -0.016551 0.017997 0.015125 0.042777 33O 2px -0.014959 0.017624 -0.008853 0.003435 -0.012058 -0.011225 33O 2py 0.004142 0.017607 0.002352 0.010598 -0.008840 -0.029865 33O 3pz 0.081447 -0.129114 -0.022651 0.087358 0.084523 0.065929 33O 3px -0.058789 0.129474 -0.018378 0.002599 -0.043223 -0.006096 33O 3py 0.035540 -0.014826 -0.026884 0.000259 -0.026334 -0.113864 33O 1dz2 -0.000725 0.001092 0.000708 -0.000676 0.000281 -0.000127 33O 1dxz 0.000489 -0.001086 0.000199 0.000155 -0.000042 -0.000307 33O 1dyz 0.000011 0.001232 0.001352 -0.000900 0.000757 0.000117 33O 1dx2y2 0.000378 0.000181 -0.000342 0.000245 0.000266 0.000531 33O 1dxy 0.000179 -0.000708 -0.000561 0.000319 -0.000070 0.000179 33O 2dz2 0.001023 0.005063 0.007047 -0.003508 0.001812 -0.002079 33O 2dxz -0.006976 0.006099 -0.003191 -0.002843 -0.005408 -0.004106 33O 2dyz 0.000601 0.001202 0.004616 -0.002520 0.000934 0.006513 33O 2dx2y2 0.005882 -0.004596 0.001955 -0.000956 0.003045 0.000372 33O 2dxy -0.002308 0.000327 -0.000858 0.000757 -0.000997 -0.001405 33O 1f0 -0.000267 0.000410 0.000209 -0.000236 0.000027 -0.000235 33O 1f+1 -0.000190 0.000277 -0.000268 -0.000136 -0.000388 -0.000164 33O 1f-1 -0.000028 -0.000057 0.000143 -0.000213 0.000208 0.000112 33O 1f+2 0.000531 -0.000638 0.000004 0.000140 0.000448 0.000539 33O 1f-2 -0.000111 0.000298 -0.000272 0.000308 -0.000224 -0.000285 33O 1f+3 0.000263 -0.000328 -0.000108 0.000141 0.000220 0.000330 33O 1f-3 -0.000125 0.000162 -0.000158 0.000143 -0.000168 -0.000293 34O 1s 0.001254 -0.001288 -0.004140 0.002258 -0.009282 -0.005026 34O 2s 0.003157 -0.002757 -0.011013 0.006020 -0.022815 -0.012910 34O 3s -0.008294 -0.001976 0.031656 -0.018669 0.042031 0.032398 34O 4s 0.010862 0.026955 -0.036374 0.028222 0.050035 -0.023017 34O 5s 0.019379 0.172707 0.321570 -0.143438 -0.057202 0.191239 34O 1pz -0.005719 -0.017132 -0.005317 -0.031456 -0.005628 0.015198 34O 1px -0.009993 0.017590 -0.014259 0.012637 -0.004276 -0.004879 34O 1py -0.004947 0.006139 0.004856 -0.032738 -0.012128 0.020289 34O 2pz -0.008715 -0.011091 -0.005697 -0.017222 -0.009576 0.003482 34O 2px 0.004127 0.023613 -0.003155 0.017710 -0.023826 -0.014419 34O 2py -0.005666 0.006570 0.004956 -0.027524 0.000665 0.020548 34O 3pz 0.023048 -0.018287 -0.016476 -0.079101 0.036667 0.027389 34O 3px 0.030335 0.175040 -0.003561 0.063003 -0.042083 0.016155 34O 3py -0.044349 -0.055194 -0.013409 -0.108736 -0.065535 0.055257 34O 1dz2 -0.000156 0.000874 -0.000228 0.000053 0.000514 0.000207 34O 1dxz 0.000029 -0.000849 0.000835 -0.000558 -0.000490 0.000622 34O 1dyz -0.000293 0.000483 -0.000788 0.000060 0.000552 0.000064 34O 1dx2y2 -0.000030 -0.000391 -0.000539 0.000186 -0.000138 -0.000292 34O 1dxy 0.000214 0.001687 -0.000606 0.000496 0.000537 -0.000594 34O 2dz2 -0.003783 -0.002144 -0.002767 0.001453 0.006803 -0.002384 34O 2dxz 0.000973 -0.001678 0.001695 -0.000135 -0.001684 -0.001466 34O 2dyz -0.000320 0.001191 -0.002488 -0.001072 -0.000022 -0.000851 34O 2dx2y2 0.003836 0.009138 0.000333 0.005556 -0.004204 -0.002201 34O 2dxy -0.001879 0.002059 -0.005915 -0.000513 0.005610 -0.003181 34O 1f0 -0.000071 0.000141 -0.000209 0.000112 0.000142 -0.000069 34O 1f+1 -0.000325 -0.000517 -0.000075 -0.000336 0.000407 0.000072 34O 1f-1 0.000102 0.000050 0.000146 0.000021 -0.000230 0.000033 34O 1f+2 0.000095 -0.000079 0.000108 -0.000184 -0.000197 0.000135 34O 1f-2 -0.000011 0.000017 -0.000071 0.000118 -0.000069 -0.000184 34O 1f+3 -0.000283 -0.000722 0.000234 -0.000415 0.000363 0.000291 34O 1f-3 -0.000087 0.000417 0.000098 0.000220 -0.000540 0.000276 35O 1s 0.004022 -0.003072 -0.004216 0.004690 -0.004792 -0.000864 35O 2s 0.010170 -0.007102 -0.010621 0.011442 -0.011559 -0.002285 35O 3s -0.023340 0.005535 0.023025 -0.019706 0.017019 0.005153 35O 4s 0.007115 0.039659 0.005179 -0.032984 0.050860 0.005881 35O 5s -0.120805 0.142194 0.020153 0.059480 -0.042784 0.098099 35O 1pz 0.002059 -0.012840 0.005418 -0.016861 0.008686 -0.001229 35O 1px 0.021331 0.022503 0.029667 -0.024454 0.012232 0.004231 35O 1py -0.002722 -0.005592 -0.011330 0.014868 -0.020633 -0.032673 35O 2pz 0.000937 -0.008559 0.003615 -0.009305 0.002681 -0.004317 35O 2px 0.024644 0.020897 0.020551 -0.010338 0.010167 0.014855 35O 2py 0.002580 0.000869 -0.008323 0.013667 -0.021640 -0.015966 35O 3pz 0.050168 0.006071 0.004154 -0.064771 0.065027 0.058361 35O 3px -0.014120 0.181093 -0.006793 -0.035529 -0.055410 -0.009737 35O 3py -0.017834 0.074454 -0.035665 0.045515 -0.001456 -0.086602 35O 1dz2 -0.000521 0.000261 -0.000231 0.000029 -0.000404 0.000335 35O 1dxz -0.001017 -0.000863 -0.000185 0.000003 -0.001387 -0.000547 35O 1dyz -0.000304 -0.000905 0.000184 0.000022 -0.000906 0.000235 35O 1dx2y2 0.001036 -0.000316 0.000248 -0.000013 0.000552 -0.000020 35O 1dxy 0.000384 -0.001601 0.000002 0.000228 -0.000646 0.000978 35O 2dz2 -0.001763 -0.004984 0.000335 0.000229 0.001707 0.000701 35O 2dxz -0.001017 -0.003072 -0.000104 0.002212 -0.005105 0.000238 35O 2dyz 0.000211 -0.001403 0.005192 -0.003595 -0.001067 0.002499 35O 2dx2y2 0.000938 0.003793 -0.002827 0.001854 -0.002452 0.000452 35O 2dxy 0.000915 0.002303 0.000233 0.003029 -0.002395 0.004424 35O 1f0 -0.000042 -0.000152 -0.000107 0.000002 0.000382 0.000304 35O 1f+1 -0.000203 -0.000568 -0.000062 -0.000047 0.000133 0.000144 35O 1f-1 -0.000035 -0.000248 0.000035 -0.000181 0.000097 0.000059 35O 1f+2 0.000017 -0.000026 -0.000024 0.000166 -0.000326 0.000063 35O 1f-2 0.000032 0.000080 0.000153 -0.000032 -0.000365 -0.000069 35O 1f+3 -0.000040 -0.000252 0.000138 0.000195 0.000042 0.000228 35O 1f-3 -0.000256 -0.000529 -0.000089 -0.000054 0.000275 -0.000296 120 121 122 123 124 125 0.12397 0.12658 0.12748 0.13003 0.13123 0.14586 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.004098 -0.001380 -0.001270 -0.005626 0.004178 0.003570 0Cu 2s -0.012743 0.004121 0.004215 0.016795 -0.013820 -0.010951 0Cu 3s 0.032287 -0.011171 -0.009535 -0.045578 0.031474 0.028415 0Cu 4s 0.038335 -0.011244 -0.014605 -0.046104 0.048042 0.032750 0Cu 5s -0.418349 0.013036 0.273708 0.068953 -0.877833 -0.061896 0Cu 6s 0.345867 0.673510 -0.531015 1.457446 1.262455 -0.891596 0Cu 1pz 0.001349 -0.000236 0.003548 -0.001535 0.003348 0.001483 0Cu 1px -0.004681 0.000394 0.003721 0.003536 -0.005731 -0.001946 0Cu 1py 0.002483 0.001472 -0.001643 0.001942 -0.000427 0.001839 0Cu 2pz -0.004237 0.000533 -0.010087 0.004159 -0.009644 -0.004045 0Cu 2px 0.013255 -0.001094 -0.010787 -0.010076 0.016971 0.005741 0Cu 2py -0.006915 -0.003973 0.004900 -0.005850 0.001235 -0.005961 0Cu 3pz 0.003460 0.001081 -0.001460 0.002548 0.000356 -0.001987 0Cu 3px 0.001819 -0.000586 0.001048 -0.001110 -0.005677 -0.001047 0Cu 3py -0.001886 -0.002618 -0.001506 0.001736 -0.000410 0.005103 0Cu 1dz2 -0.001104 0.002607 0.000296 -0.000475 -0.002195 0.005229 0Cu 1dxz -0.002870 -0.005792 -0.002986 -0.003299 -0.004127 -0.003319 0Cu 1dyz -0.000882 0.002132 -0.003127 -0.002910 -0.001020 -0.001548 0Cu 1dx2y2 0.000165 0.000767 -0.006310 0.006791 0.004664 -0.009068 0Cu 1dxy -0.004143 0.001077 0.001042 -0.004383 0.000506 0.004421 0Cu 2dz2 -0.000968 0.002010 0.000072 -0.000162 -0.001569 0.003385 0Cu 2dxz -0.001916 -0.003574 -0.001750 -0.000529 -0.002780 -0.002062 0Cu 2dyz 0.001167 0.001371 0.000632 -0.001482 -0.000219 -0.001974 0Cu 2dx2y2 0.000693 0.000188 -0.003732 0.003704 0.002728 -0.005214 0Cu 2dxy -0.003091 -0.000718 0.001214 -0.001756 0.001398 0.004686 0Cu 3dz2 0.001560 -0.003056 -0.001271 0.000757 0.005890 -0.005756 0Cu 3dxz 0.001880 0.003255 0.000559 -0.005356 0.010052 0.000147 0Cu 3dyz -0.010596 -0.002554 -0.014776 0.000251 -0.002624 0.007373 0Cu 3dx2y2 -0.003189 -0.000492 0.005065 -0.004849 -0.010855 0.006463 0Cu 3dxy 0.006917 0.008083 -0.003948 -0.004974 -0.010566 -0.015974 0Cu 4pz -0.044649 0.015840 0.036412 -0.045104 -0.003110 0.015508 0Cu 4px -0.035860 -0.008978 -0.006939 0.003574 0.100876 0.009365 0Cu 4py 0.028477 0.054157 0.008762 0.016792 0.007694 -0.017955 0Cu 4dz2 -0.008553 -0.074422 -0.007093 -0.150330 -0.104653 0.088902 0Cu 4dxz 0.145402 -0.018777 0.008742 -0.006528 -0.209737 0.086139 0Cu 4dyz 0.086897 0.084580 0.115699 -0.099298 -0.012367 -0.116237 0Cu 4dx2y2 -0.096795 0.188172 -0.061469 0.216895 0.227827 -0.179301 0Cu 4dxy -0.128574 -0.095121 -0.030291 0.194484 0.066581 0.266454 0Cu 1f0 0.000020 0.000163 -0.000100 -0.000348 0.000203 -0.000171 0Cu 1f+1 -0.000099 0.000058 0.000163 -0.000131 -0.000097 0.000047 0Cu 1f-1 0.000162 -0.000085 0.000044 -0.000389 -0.000047 -0.000459 0Cu 1f+2 -0.000137 0.000255 0.000068 0.000240 -0.000254 -0.000125 0Cu 1f-2 0.000026 0.000146 -0.000199 -0.000164 -0.000127 -0.000576 0Cu 1f+3 -0.000285 -0.000200 0.000034 0.000206 -0.000249 0.000186 0Cu 1f-3 -0.000020 0.000250 0.000114 -0.000064 -0.000152 -0.000365 1Cu 1s 0.001488 0.000789 -0.001864 0.006345 0.002811 -0.003592 1Cu 2s -0.004946 -0.002262 0.005985 -0.019187 -0.009702 0.011015 1Cu 3s 0.011159 0.006551 -0.014354 0.050962 0.020466 -0.028602 1Cu 4s 0.017072 0.005526 -0.019436 0.054526 0.036497 -0.032900 1Cu 5s -0.337077 0.058110 0.280224 -0.231355 -0.824142 0.066574 1Cu 6s 0.874384 -0.784906 -0.331122 -1.199550 1.435063 0.882402 1Cu 1pz -0.001353 0.000354 -0.003372 -0.002598 -0.002895 0.001521 1Cu 1px 0.002407 -0.000381 -0.004075 0.004340 0.004668 -0.002070 1Cu 1py -0.002997 0.002002 0.001446 0.002115 -0.000014 0.001937 1Cu 2pz 0.004208 -0.001204 0.009606 0.007229 0.008385 -0.004159 1Cu 2px -0.006827 0.001092 0.011796 -0.012465 -0.013926 0.006107 1Cu 2py 0.008537 -0.005432 -0.004305 -0.006400 0.000098 -0.006270 1Cu 3pz -0.003044 0.001475 0.001211 0.002407 -0.000793 -0.001940 1Cu 3px -0.000658 -0.000245 -0.000917 -0.000196 0.005794 -0.001133 1Cu 3py 0.000741 -0.003207 0.001333 0.002287 -0.000051 0.005329 1Cu 1dz2 -0.001127 -0.002945 0.000606 0.000177 -0.002192 -0.005242 1Cu 1dxz -0.004150 0.006587 -0.003828 0.001905 -0.004424 0.003300 1Cu 1dyz 0.000207 -0.002041 -0.002606 0.002215 -0.001501 0.001069 1Cu 1dx2y2 0.001314 -0.001241 -0.005768 -0.006141 0.005676 0.009095 1Cu 1dxy -0.002609 -0.000770 0.001061 0.004690 -0.000228 -0.004200 1Cu 2dz2 -0.001407 -0.002183 0.000208 -0.000046 -0.001468 -0.003448 1Cu 2dxz -0.002537 0.004070 -0.002111 -0.000305 -0.002658 0.002036 1Cu 2dyz 0.001468 -0.001338 0.000883 0.001338 -0.000580 0.001825 1Cu 2dx2y2 0.000288 -0.000542 -0.003531 -0.003287 0.003310 0.005199 1Cu 2dxy -0.001408 0.001104 0.001276 0.002140 0.001228 -0.004640 1Cu 3dz2 0.004678 0.003138 -0.000932 0.000122 0.005433 0.005750 1Cu 3dxz 0.002468 -0.003889 0.000193 0.007164 0.008599 -0.000094 1Cu 3dyz -0.008328 0.002757 -0.014597 -0.001637 -0.001818 -0.008666 1Cu 3dx2y2 0.001941 0.001209 0.005177 0.002827 -0.011703 -0.006253 1Cu 3dxy 0.001469 -0.009602 -0.004364 0.002982 -0.012152 0.016140 1Cu 4pz 0.032870 0.012835 -0.033928 -0.044934 0.011773 0.015058 1Cu 4px 0.023962 -0.016557 0.007991 -0.013205 -0.102068 0.010203 1Cu 4py -0.019262 0.062899 -0.010880 0.009381 -0.009457 -0.019954 1Cu 4dz2 -0.049881 0.072287 -0.022971 0.130885 -0.122990 -0.098409 1Cu 4dxz 0.044307 0.003299 0.007288 -0.027217 -0.210700 -0.088157 1Cu 4dyz 0.115449 -0.091375 0.124848 0.115487 -0.030817 0.105323 1Cu 4dx2y2 -0.035780 -0.182467 -0.034202 -0.168273 0.269808 0.174212 1Cu 4dxy -0.002335 0.116184 -0.005451 -0.187420 0.116887 -0.280535 1Cu 1f0 0.000027 0.000173 0.000122 -0.000372 -0.000124 -0.000167 1Cu 1f+1 0.000076 0.000035 -0.000151 -0.000116 0.000112 0.000040 1Cu 1f-1 -0.000131 -0.000067 -0.000003 -0.000374 0.000117 -0.000451 1Cu 1f+2 0.000079 0.000209 -0.000108 0.000293 0.000197 -0.000124 1Cu 1f-2 0.000030 0.000154 0.000214 -0.000113 0.000160 -0.000589 1Cu 1f+3 0.000083 -0.000228 -0.000053 0.000249 0.000197 0.000189 1Cu 1f-3 0.000079 0.000244 -0.000114 -0.000045 0.000169 -0.000363 2C 1s -0.008402 -0.000258 0.002457 0.008387 -0.003980 0.001870 2C 2s -0.019275 -0.001002 0.005279 0.018955 -0.008717 0.004323 2C 3s 0.058991 0.016049 -0.003561 -0.051595 0.004537 -0.015825 2C 4s -0.115053 -0.087470 -0.038003 0.075235 0.058638 0.061564 2C 5s 1.467499 0.009604 -0.613257 -1.853232 0.514767 -1.226043 2C 1pz -0.009001 -0.028962 -0.016105 -0.024575 -0.003830 -0.002868 2C 1px -0.087858 -0.027847 -0.055701 0.011793 -0.039394 -0.017749 2C 1py 0.034292 0.052829 0.037998 0.119525 0.101436 0.038861 2C 2pz -0.008580 -0.036998 -0.043894 -0.018678 0.049411 -0.018359 2C 2px -0.018061 -0.019307 -0.024449 0.002371 -0.002133 -0.011076 2C 2py 0.012759 0.002343 -0.006494 0.015938 0.048027 -0.001844 2C 3pz 0.472109 -0.135999 -0.202788 -0.878926 0.102579 -0.479479 2C 3px -0.496702 -0.055361 -0.390926 0.047517 -0.284282 -0.282748 2C 3py 0.361410 0.205494 -0.073680 0.439939 0.891911 -0.052763 2C 1dz2 -0.004361 -0.001285 0.000462 0.000207 -0.004338 0.002194 2C 1dxz -0.005408 -0.001219 -0.001801 -0.000956 -0.006601 -0.002036 2C 1dyz -0.002093 -0.000440 0.004256 0.006906 -0.000113 0.006566 2C 1dx2y2 0.005343 0.000481 0.001180 -0.000945 0.006169 0.001101 2C 1dxy -0.007425 0.000896 -0.003263 0.011390 0.001094 -0.000651 2C 2dz2 -0.000926 -0.022700 -0.025475 -0.049505 -0.009327 -0.016602 2C 2dxz -0.025214 -0.030731 -0.036449 -0.037231 -0.026691 -0.017262 2C 2dyz 0.055912 0.022495 0.013018 -0.032576 0.024325 -0.018526 2C 2dx2y2 0.024528 0.017714 0.027971 0.031108 0.024467 0.020309 2C 2dxy -0.005097 0.019794 0.001434 0.035706 0.018105 0.000744 2C 1f0 0.001362 -0.000579 0.000364 -0.001880 0.000403 0.000196 2C 1f+1 0.001538 0.002677 0.000588 0.002262 0.002250 -0.000380 2C 1f-1 -0.003152 -0.002672 -0.003103 -0.002275 0.000034 -0.000910 2C 1f+2 -0.005373 -0.002813 -0.003321 -0.000327 -0.003271 0.000337 2C 1f-2 -0.003868 -0.002375 -0.001473 0.001509 -0.000719 0.000849 2C 1f+3 0.003879 -0.000250 -0.000884 -0.005890 -0.000854 -0.002712 2C 1f-3 0.001938 0.003039 0.003973 0.005795 0.003255 0.002055 3C 1s -0.004705 0.009919 0.001748 -0.002164 -0.003978 -0.005376 3C 2s -0.010612 0.022351 0.004143 -0.004484 -0.008605 -0.012200 3C 3s 0.026801 -0.059004 -0.011175 -0.000615 -0.002423 0.028423 3C 4s -0.029755 0.076703 0.029165 0.052011 0.086819 -0.119077 3C 5s 1.102348 -2.084669 -0.238167 0.612917 0.929952 2.921738 3C 1pz -0.092685 0.118418 -0.052572 -0.029182 0.100790 0.072317 3C 1px 0.050675 0.051828 -0.126310 -0.021244 -0.002814 0.025124 3C 1py -0.026207 0.028896 -0.048053 -0.024410 0.000170 0.008628 3C 2pz -0.000311 0.002982 -0.012701 -0.001171 0.055907 0.043255 3C 2px 0.029768 -0.005516 -0.034228 0.000624 0.019103 0.027126 3C 2py -0.044957 0.030161 -0.013995 -0.039879 -0.073449 -0.040794 3C 3pz -0.322599 0.379560 -0.278403 0.069163 1.051613 1.389306 3C 3px 0.523204 0.190843 -0.896132 0.099367 0.173009 0.569509 3C 3py -0.455493 0.989373 -0.164617 -0.265215 -0.230866 -1.285969 3C 1dz2 -0.003011 -0.004614 0.006697 -0.001196 0.000456 0.004182 3C 1dxz 0.004656 0.000536 -0.005867 0.000649 -0.007780 -0.010375 3C 1dyz 0.006495 -0.011442 -0.000776 0.001691 -0.000452 0.010718 3C 1dx2y2 0.002104 0.003377 -0.010890 0.002182 0.007502 0.014922 3C 1dxy 0.002662 -0.004088 -0.000572 0.000278 0.002554 0.009745 3C 2dz2 -0.024099 -0.003364 0.037245 0.001936 0.002539 -0.015756 3C 2dxz 0.058571 -0.042975 -0.013894 0.010701 -0.025956 0.002858 3C 2dyz 0.013956 0.016393 0.033398 0.013715 -0.031007 -0.056130 3C 2dx2y2 -0.041003 0.084977 -0.064131 -0.036086 0.002133 -0.013459 3C 2dxy -0.014978 0.030342 -0.001214 -0.008399 -0.006996 -0.022296 3C 1f0 -0.001380 0.005399 -0.005604 -0.003183 -0.001206 -0.000782 3C 1f+1 -0.007636 0.009420 -0.002671 -0.002352 0.003170 -0.000674 3C 1f-1 -0.000521 0.001522 0.003311 0.001185 0.000205 -0.002587 3C 1f+2 -0.000424 -0.000127 -0.002301 -0.001512 -0.001186 0.000329 3C 1f-2 0.002287 -0.000128 0.002419 0.000614 -0.002987 -0.003984 3C 1f+3 0.003264 0.001384 -0.005626 -0.000786 -0.000222 0.001836 3C 1f-3 0.001706 0.000568 0.001110 0.001128 -0.002440 -0.003752 4C 1s 0.006856 0.001957 -0.002397 -0.002429 0.008437 -0.001994 4C 2s 0.015065 0.004301 -0.005604 -0.004357 0.018875 -0.003736 4C 3s -0.011534 -0.009724 0.005051 -0.033523 0.006716 -0.020500 4C 4s -0.144617 -0.011171 0.065697 0.332150 -0.272784 0.209461 4C 5s -0.810196 0.241234 0.771851 0.334320 -1.563013 0.304554 4C 1pz 0.040861 -0.004874 -0.007574 -0.024441 0.053318 -0.009701 4C 1px -0.012315 0.000432 -0.016940 0.036140 0.010877 -0.013005 4C 1py 0.017907 0.010044 -0.006392 -0.052875 -0.032190 -0.042886 4C 2pz 0.049567 -0.027638 -0.037499 -0.067079 0.011343 -0.029425 4C 2px 0.012320 -0.050701 -0.023381 -0.005574 -0.013441 -0.018428 4C 2py 0.057003 0.037801 -0.008797 -0.090449 -0.053986 -0.061390 4C 3pz 0.364803 0.058120 -0.153913 -0.472564 0.209873 -0.580922 4C 3px 0.096325 0.018762 0.020944 -0.036213 0.036920 -0.191128 4C 3py 0.087895 -0.293385 -0.187522 -0.577631 -0.210859 -0.407573 4C 1dz2 -0.000888 -0.000473 -0.000968 0.005081 0.003623 -0.000372 4C 1dxz 0.005144 -0.000803 0.002218 -0.005931 0.001471 0.000660 4C 1dyz -0.000403 -0.000497 -0.001446 0.004785 0.005528 0.003038 4C 1dx2y2 -0.000370 -0.000460 0.000893 0.005485 0.002624 0.004118 4C 1dxy 0.001581 -0.000696 0.001466 0.001516 0.003819 0.003842 4C 2dz2 -0.006033 0.020091 0.011716 0.032699 0.011656 0.010507 4C 2dxz 0.031915 0.001765 0.005774 -0.012242 0.020740 0.003870 4C 2dyz -0.006105 0.001163 0.010716 0.018077 -0.013290 0.012745 4C 2dx2y2 -0.011783 -0.000812 -0.000719 0.004935 -0.031222 -0.000229 4C 2dxy 0.008520 -0.006602 0.010492 -0.002673 -0.024402 0.005300 4C 1f0 0.001939 -0.000770 -0.000037 -0.004481 0.001279 -0.001663 4C 1f+1 0.001329 0.000660 -0.001246 -0.002753 0.004036 -0.003496 4C 1f-1 0.000147 -0.000581 -0.001446 -0.001348 0.002690 -0.001938 4C 1f+2 -0.004562 -0.000401 -0.000715 0.002474 -0.006136 0.001042 4C 1f-2 -0.001468 -0.002162 -0.001858 -0.001138 -0.000854 -0.000397 4C 1f+3 0.000021 0.001905 0.000971 0.001399 0.000113 -0.000716 4C 1f-3 0.000239 -0.000214 -0.000944 -0.000971 0.004086 -0.000612 5C 1s 0.005672 -0.004941 -0.005031 -0.000154 0.009223 0.017045 5C 2s 0.012770 -0.009807 -0.011106 -0.000491 0.020695 0.037525 5C 3s -0.024837 -0.030791 0.003924 0.017238 0.004207 -0.020916 5C 4s -0.064425 0.413913 0.102155 -0.094182 -0.278169 -0.449734 5C 5s -0.866574 0.521866 0.508450 -0.546938 -1.915811 -2.126387 5C 1pz 0.021791 -0.066126 0.015991 -0.010140 -0.028866 0.014387 5C 1px 0.015930 -0.013796 -0.029426 0.025023 -0.002511 0.012352 5C 1py -0.007261 0.014361 0.017658 -0.017448 -0.059874 -0.111554 5C 2pz 0.043027 -0.092925 0.011770 -0.027811 -0.045116 0.032752 5C 2px 0.041542 -0.059968 -0.011462 -0.003606 0.006424 0.033727 5C 2py -0.078271 0.082361 -0.007933 -0.053867 -0.033288 -0.174042 5C 3pz 0.345032 -0.574943 0.131348 0.327628 -0.063145 0.852029 5C 3px -0.055275 -0.326122 0.015187 0.198490 0.189505 0.567696 5C 3py -0.165800 0.409555 0.137866 -0.223814 -0.447611 -1.566854 5C 1dz2 0.002108 -0.005935 0.001639 0.000284 -0.004710 -0.001847 5C 1dxz 0.001189 -0.004268 0.002391 -0.000655 -0.000502 0.000769 5C 1dyz -0.001123 -0.007008 0.004342 -0.000543 -0.005293 0.003146 5C 1dx2y2 -0.001472 0.000940 0.004298 -0.002341 -0.001208 -0.001290 5C 1dxy 0.002621 0.000169 -0.004419 0.001733 -0.004548 -0.001575 5C 2dz2 0.012706 -0.021545 -0.011170 0.013714 0.015735 0.013423 5C 2dxz -0.023061 0.002263 0.000481 -0.001549 0.018677 0.001566 5C 2dyz 0.010315 -0.029751 0.004863 -0.000316 0.033713 0.014632 5C 2dx2y2 0.017591 -0.026607 0.032870 0.000455 -0.011236 -0.005429 5C 2dxy 0.020127 -0.011218 -0.011946 0.005841 -0.008795 0.002361 5C 1f0 0.000011 -0.000384 0.000158 0.000005 -0.000135 -0.000383 5C 1f+1 -0.000325 -0.000989 -0.001030 0.002309 0.003077 0.003607 5C 1f-1 0.001884 -0.002468 0.001996 0.000736 -0.001848 -0.001414 5C 1f+2 -0.001576 0.002730 -0.002295 -0.001925 -0.001945 -0.003443 5C 1f-2 0.000547 0.002027 0.002272 -0.000317 -0.005663 -0.005419 5C 1f+3 0.001454 -0.002947 -0.004350 0.002437 0.004264 0.004344 5C 1f-3 0.001015 0.004021 0.000285 -0.000340 -0.003935 -0.003697 6C 1s 0.007820 0.003421 -0.005035 0.001775 0.009276 -0.016553 6C 2s 0.017280 0.006428 -0.011085 0.004132 0.020762 -0.036451 6C 3s -0.015897 0.034460 0.003985 -0.016706 0.007545 0.021132 6C 4s -0.202516 -0.385637 0.104114 0.043010 -0.301360 0.433836 6C 5s -1.183837 -0.325022 0.466202 0.188525 -2.006430 2.031705 6C 1pz -0.033994 -0.063102 -0.013421 -0.007784 0.029618 0.013515 6C 1px -0.038046 -0.009611 0.026128 0.027076 -0.004257 0.012104 6C 1py 0.017908 0.009207 -0.016243 -0.006907 0.062943 -0.108014 6C 2pz -0.070097 -0.085236 -0.006966 -0.022921 0.049095 0.030846 6C 2px -0.056111 -0.052538 0.012778 -0.006235 -0.011192 0.032130 6C 2py 0.100845 0.069954 0.011393 -0.044157 0.042994 -0.167156 6C 3pz -0.489224 -0.525838 -0.152843 0.308714 -0.004890 0.811157 6C 3px -0.058366 -0.328151 -0.015320 0.164089 -0.255679 0.551879 6C 3py 0.405429 0.331787 -0.125979 -0.132857 0.500107 -1.499341 6C 1dz2 0.003977 0.005840 0.001549 -0.000977 -0.004522 0.001842 6C 1dxz 0.000851 0.004161 0.002038 0.000865 -0.000546 -0.000677 6C 1dyz -0.000317 0.007203 0.003932 -0.000000 -0.005265 -0.003116 6C 1dx2y2 -0.003326 -0.000434 0.003976 0.002391 -0.001748 0.001213 6C 1dxy 0.004806 -0.000585 -0.003954 -0.002997 -0.003894 0.001458 6C 2dz2 0.022698 0.018670 -0.010210 -0.011021 0.019074 -0.013083 6C 2dxz -0.023228 -0.000268 0.000205 0.005120 0.017509 -0.002066 6C 2dyz 0.011959 0.028085 0.002821 0.008046 0.033062 -0.012909 6C 2dx2y2 0.003999 0.027664 0.030492 0.000789 -0.011637 0.006560 6C 2dxy 0.029028 0.009150 -0.010445 -0.008698 -0.007739 -0.001012 6C 1f0 -0.000190 -0.000346 -0.000161 -0.000012 0.000048 -0.000282 6C 1f+1 -0.000935 -0.000909 0.000797 0.001817 -0.003444 0.003476 6C 1f-1 -0.001842 -0.002549 -0.002017 0.000914 0.001689 -0.001403 6C 1f+2 0.001532 0.002580 0.002303 -0.001265 0.002296 -0.003192 6C 1f-2 0.000364 0.001766 -0.002285 0.000622 0.005743 -0.005189 6C 1f+3 -0.003940 -0.002473 0.004052 0.001979 -0.004804 0.004214 6C 1f-3 0.000049 0.003782 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0.005326 33O 2pz -0.009605 -0.009700 -0.003661 0.006214 0.016850 0.006083 33O 2px 0.001102 -0.012457 -0.000400 -0.005522 -0.032198 0.004815 33O 2py 0.002093 0.011079 0.002909 0.022949 -0.039717 0.007114 33O 3pz -0.031122 0.056211 -0.039950 0.013818 0.104009 0.032019 33O 3px -0.001722 -0.055766 0.052965 -0.074271 -0.096610 0.048956 33O 3py -0.026035 0.084945 -0.077953 0.059015 -0.066923 0.024546 33O 1dz2 -0.000031 -0.000265 0.000515 0.000567 -0.000961 -0.000315 33O 1dxz 0.000397 0.000115 -0.000389 -0.000170 0.000757 0.000141 33O 1dyz -0.000575 0.000234 0.000583 -0.000273 0.000291 -0.000925 33O 1dx2y2 0.000227 0.000089 0.000217 -0.000075 0.000526 0.000171 33O 1dxy 0.000079 -0.000272 -0.000407 0.000366 0.000182 0.000591 33O 2dz2 -0.001713 0.000736 0.000574 0.002788 -0.003524 -0.001037 33O 2dxz 0.002328 -0.004372 0.002411 -0.006889 -0.003847 -0.001336 33O 2dyz -0.002294 0.000840 0.002277 -0.004379 0.005986 -0.003215 33O 2dx2y2 0.001235 0.001918 -0.002888 0.004649 0.005584 0.002561 33O 2dxy 0.000863 -0.000747 -0.001431 -0.001951 0.002164 -0.000615 33O 1f0 0.000013 -0.000154 0.000262 -0.000224 -0.000376 -0.000187 33O 1f+1 0.000254 -0.000323 -0.000056 -0.000444 0.000151 0.000053 33O 1f-1 -0.000231 0.000142 -0.000039 -0.000120 0.000408 -0.000282 33O 1f+2 -0.000003 0.000291 -0.000125 0.000588 0.000763 0.000122 33O 1f-2 0.000084 -0.000245 -0.000047 -0.000012 -0.000398 0.000323 33O 1f+3 -0.000034 0.000225 -0.000208 0.000146 0.000696 0.000164 33O 1f-3 0.000021 -0.000052 -0.000182 -0.000122 -0.000047 0.000090 34O 1s 0.004338 0.000916 -0.002962 -0.008430 -0.000915 -0.000155 34O 2s 0.010711 0.002489 -0.007860 -0.020901 -0.001871 -0.000966 34O 3s -0.020026 -0.008425 0.023750 0.040064 -0.004336 0.012850 34O 4s -0.021153 0.012293 -0.034462 0.036589 0.034459 -0.060560 34O 5s -0.013695 -0.151824 0.073696 0.145327 0.163365 0.178006 34O 1pz 0.039335 0.042281 0.032676 -0.026378 -0.035114 0.004903 34O 1px -0.009862 -0.007097 0.005841 -0.018714 0.025103 -0.010746 34O 1py 0.027377 -0.006569 -0.011752 -0.010451 0.004033 0.013295 34O 2pz 0.023874 0.031231 0.019820 -0.018981 -0.031243 0.010348 34O 2px -0.008653 -0.006094 -0.009694 -0.013566 0.037234 -0.028338 34O 2py 0.021177 -0.008895 -0.006263 -0.010851 0.004202 0.012980 34O 3pz 0.090467 0.083848 0.096463 -0.048619 -0.038899 -0.044715 34O 3px 0.023574 0.007580 -0.010820 -0.076831 0.133168 0.022209 34O 3py 0.017193 0.009899 -0.010986 0.031234 -0.069197 0.104453 34O 1dz2 0.000160 0.000457 0.000541 0.000477 0.000156 -0.000013 34O 1dxz 0.000048 -0.000988 -0.000101 -0.000474 -0.000110 0.000687 34O 1dyz -0.000066 0.000896 0.000179 0.000324 -0.000544 0.000257 34O 1dx2y2 -0.000310 -0.000044 0.000220 -0.000276 0.000236 -0.000476 34O 1dxy 0.000178 0.000201 0.000021 0.000164 0.001655 -0.002434 34O 2dz2 -0.001910 0.000617 0.002423 0.002650 -0.003777 -0.001953 34O 2dxz -0.003890 -0.003385 0.000063 -0.000686 -0.000644 0.000448 34O 2dyz 0.005303 0.005577 0.002738 -0.000888 -0.005191 0.002444 34O 2dx2y2 -0.000613 0.002394 -0.000773 -0.004089 0.007703 -0.002436 34O 2dxy 0.001080 0.000351 0.000035 0.004056 0.003079 -0.004241 34O 1f0 0.000168 0.000297 -0.000005 0.000014 0.000109 -0.000198 34O 1f+1 0.000149 0.000211 0.000367 0.000399 -0.000924 0.000208 34O 1f-1 -0.000001 -0.000178 -0.000218 -0.000100 0.000016 0.000247 34O 1f+2 -0.000196 -0.000201 -0.000094 -0.000026 -0.000286 0.000268 34O 1f-2 0.000055 0.000337 -0.000036 0.000063 -0.000409 -0.000115 34O 1f+3 0.000178 -0.000246 0.000214 0.000253 -0.000982 0.000602 34O 1f-3 -0.000062 0.000001 0.000001 -0.000533 -0.000164 0.000762 35O 1s 0.000650 -0.000890 -0.001692 -0.003305 -0.004296 0.008245 35O 2s 0.002147 -0.002410 -0.003963 -0.007823 -0.010412 0.020701 35O 3s -0.012167 0.008009 0.004236 0.008402 0.013944 -0.043531 35O 4s 0.039847 -0.012518 0.027989 0.044272 0.036102 -0.012854 35O 5s -0.164141 0.011047 -0.085765 -0.065739 0.399691 -0.304962 35O 1pz 0.013550 -0.016384 0.020423 0.016129 -0.004695 0.010517 35O 1px 0.014037 -0.011507 0.008733 -0.012494 0.026147 0.003303 35O 1py -0.004048 0.023097 -0.019333 0.009481 -0.027132 -0.001657 35O 2pz 0.012299 -0.022838 0.022296 0.012610 -0.002806 0.006376 35O 2px 0.008294 -0.012108 0.005485 -0.003227 0.043250 -0.002182 35O 2py 0.000064 0.006362 -0.007597 0.007274 -0.011514 0.006823 35O 3pz 0.053522 0.019669 -0.013493 0.051608 0.028271 0.043038 35O 3px 0.016430 -0.050160 -0.013109 -0.018482 0.199801 0.015669 35O 3py 0.000438 0.067661 -0.085022 0.054955 0.011139 -0.025887 35O 1dz2 -0.000101 -0.000096 0.000119 -0.000345 0.000531 0.000060 35O 1dxz -0.000610 -0.000183 0.000472 -0.000854 -0.001262 0.000503 35O 1dyz -0.000617 0.000041 -0.000102 -0.001159 -0.000291 0.000017 35O 1dx2y2 0.000568 -0.000084 0.000196 0.000933 -0.000753 0.000625 35O 1dxy -0.000717 0.000604 -0.000065 -0.001482 -0.000146 -0.000169 35O 2dz2 -0.001770 -0.000270 0.001181 -0.004278 -0.002386 -0.000963 35O 2dxz -0.004065 0.000688 0.000076 -0.002200 -0.005026 0.001883 35O 2dyz -0.002346 0.000660 0.002093 -0.003405 0.003718 -0.002318 35O 2dx2y2 -0.002643 0.000957 -0.003489 0.002666 0.005304 0.001352 35O 2dxy -0.004177 0.001161 -0.001554 -0.002045 0.007631 -0.000580 35O 1f0 0.000238 -0.000105 0.000102 0.000091 0.000448 -0.000144 35O 1f+1 -0.000092 0.000091 0.000041 -0.000371 -0.000465 -0.000153 35O 1f-1 0.000067 0.000021 -0.000024 -0.000073 -0.000201 -0.000060 35O 1f+2 -0.000155 -0.000105 0.000106 -0.000063 -0.000506 0.000212 35O 1f-2 -0.000266 0.000080 -0.000188 -0.000444 -0.000061 -0.000003 35O 1f+3 -0.000232 0.000062 0.000061 -0.000469 -0.000189 -0.000325 35O 1f-3 0.000093 -0.000042 0.000176 0.000170 -0.001093 -0.000162 126 127 128 129 130 131 0.14788 0.14963 0.15292 0.16811 0.17075 0.17211 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000679 -0.001396 0.005570 0.003617 -0.005155 -0.003967 0Cu 2s -0.002204 0.004355 -0.014955 -0.010970 0.015833 0.012343 0Cu 3s 0.005195 -0.010987 0.048049 0.029008 -0.041016 -0.031290 0Cu 4s 0.007462 -0.013655 0.026607 0.031350 -0.047563 -0.038279 0Cu 5s -0.101771 0.036379 0.517934 -0.451192 0.410037 0.771782 0Cu 6s 0.131575 0.352551 -1.056274 0.903283 -0.622636 -1.432899 0Cu 1pz 0.001811 -0.002396 0.005762 -0.000091 0.011643 -0.008602 0Cu 1px -0.000715 -0.000408 -0.022905 -0.004483 0.010842 0.012703 0Cu 1py 0.000087 0.000793 -0.011361 -0.013212 -0.001965 -0.009024 0Cu 2pz -0.005380 0.007499 -0.016114 0.000195 -0.032940 0.025081 0Cu 2px 0.001993 0.001308 0.064656 0.012847 -0.031023 -0.037448 0Cu 2py -0.000292 -0.002025 0.033180 0.037467 0.005609 0.027036 0Cu 3pz 0.001401 -0.004529 -0.004485 0.000757 -0.007301 -0.002443 0Cu 3px 0.000485 -0.000922 0.012881 0.000678 -0.002480 0.009068 0Cu 3py 0.000333 -0.002163 -0.003239 0.006965 0.000926 -0.007947 0Cu 1dz2 0.002300 0.003699 0.003150 -0.004659 0.010900 -0.009202 0Cu 1dxz -0.005058 -0.007961 0.013715 0.001465 -0.013805 0.001674 0Cu 1dyz 0.009459 0.002965 -0.001327 -0.005378 -0.007991 -0.006523 0Cu 1dx2y2 -0.001900 0.001599 -0.018810 -0.000155 -0.009316 0.006931 0Cu 1dxy 0.002436 -0.005116 0.008393 0.019080 0.001912 0.027026 0Cu 2dz2 0.001900 0.002834 0.002487 -0.002087 0.002012 -0.003888 0Cu 2dxz -0.001561 -0.005841 0.006798 -0.000771 -0.002368 -0.000891 0Cu 2dyz 0.003906 0.001648 0.000234 -0.000860 -0.002682 -0.001202 0Cu 2dx2y2 0.000174 0.000470 -0.008448 0.001793 -0.002211 0.004150 0Cu 2dxy 0.001491 -0.004055 0.000551 0.003835 -0.000242 0.007118 0Cu 3dz2 0.002128 -0.007141 -0.004828 -0.001017 0.022918 -0.011585 0Cu 3dxz -0.006630 0.013249 0.000043 0.010271 -0.028277 0.000815 0Cu 3dyz 0.021820 -0.002585 -0.004541 -0.012152 -0.006087 -0.014692 0Cu 3dx2y2 -0.005160 0.001361 -0.004578 -0.012717 -0.015105 0.011384 0Cu 3dxy 0.004712 0.008051 0.020487 0.035125 0.008352 0.043489 0Cu 4pz -0.014125 0.019802 0.111548 -0.011762 0.137864 0.001285 0Cu 4px -0.006743 -0.004239 -0.369730 -0.015543 0.086367 -0.107630 0Cu 4py -0.001024 0.015602 -0.037641 -0.141663 -0.022780 0.048779 0Cu 4dz2 0.182890 0.095325 0.208587 0.068096 -0.179394 0.106960 0Cu 4dxz 0.076428 -0.267064 0.200200 -0.002872 0.231970 0.034835 0Cu 4dyz 0.294040 -0.143966 0.089206 0.028066 0.272889 0.015866 0Cu 4dx2y2 0.135058 -0.058196 -0.277774 -0.095685 0.200370 -0.219481 0Cu 4dxy 0.165927 -0.118928 -0.423516 -0.428423 -0.024457 -0.688652 0Cu 1f0 0.000127 -0.000058 0.000369 0.000471 0.000147 0.000110 0Cu 1f+1 -0.000183 0.000364 -0.000138 0.000053 -0.000389 0.000238 0Cu 1f-1 0.000126 0.000439 0.000136 0.000739 -0.000465 0.000463 0Cu 1f+2 0.000131 -0.000645 -0.000324 -0.000208 0.001095 0.000002 0Cu 1f-2 -0.000370 -0.000146 -0.000005 0.000577 0.000550 0.000318 0Cu 1f+3 -0.000024 0.000316 -0.000541 -0.000398 -0.000493 -0.000002 0Cu 1f-3 0.000175 0.000158 -0.000143 0.000327 0.000173 0.000350 1Cu 1s 0.000484 0.001548 0.005393 -0.003795 0.005314 0.007204 1Cu 2s -0.001603 -0.004739 -0.014414 0.011499 -0.016304 -0.022004 1Cu 3s 0.003647 0.012345 0.046634 -0.030452 0.042308 0.057533 1Cu 4s 0.005641 0.014101 0.025011 -0.032810 0.048852 0.065351 1Cu 5s -0.094199 -0.011179 0.528226 0.409195 -0.375368 -0.061810 1Cu 6s 0.156045 -0.398072 -1.039058 -0.802681 0.536029 -0.294676 1Cu 1pz -0.001784 -0.002445 -0.005590 -0.000551 0.012026 0.000123 1Cu 1px 0.000577 0.000277 0.022793 -0.003729 0.010560 -0.001238 1Cu 1py -0.000016 0.001238 0.011221 -0.014128 -0.001539 0.007439 1Cu 2pz 0.005336 0.007630 0.015606 0.001562 -0.034121 -0.000895 1Cu 2px -0.001590 -0.000607 -0.064341 0.010567 -0.030152 0.004515 1Cu 2py 0.000072 -0.003341 -0.032788 0.040251 0.004313 -0.022563 1Cu 3pz -0.001679 -0.004433 0.004577 0.000373 -0.006582 0.005252 1Cu 3px -0.000538 -0.001481 -0.012811 0.001814 -0.003127 -0.009817 1Cu 3py -0.000217 -0.001879 0.003348 0.005772 0.001474 0.009344 1Cu 1dz2 0.002011 -0.003685 0.003124 0.005618 -0.012004 -0.008299 1Cu 1dxz -0.004592 0.008713 0.013613 -0.001156 0.013839 -0.007140 1Cu 1dyz 0.009286 -0.003410 -0.001327 0.006156 0.007733 -0.007697 1Cu 1dx2y2 -0.001436 -0.002125 -0.018713 -0.000738 0.010024 0.010930 1Cu 1dxy 0.002263 0.005585 0.007983 -0.021965 -0.000435 0.024810 1Cu 2dz2 0.001699 -0.002873 0.002485 0.002522 -0.002363 -0.004162 1Cu 2dxz -0.001265 0.006168 0.006683 0.000976 0.002323 -0.002940 1Cu 2dyz 0.003813 -0.001792 0.000216 0.001024 0.002613 -0.002042 1Cu 2dx2y2 0.000464 -0.000740 -0.008419 -0.002303 0.002572 0.005733 1Cu 2dxy 0.001350 0.004124 0.000321 -0.004614 0.000578 0.007518 1Cu 3dz2 0.002687 0.007219 -0.004891 0.002146 -0.024809 -0.007745 1Cu 3dxz -0.006888 -0.012967 0.000503 -0.009369 0.027745 -0.015588 1Cu 3dyz 0.022028 0.001588 -0.004419 0.013636 0.005605 -0.012126 1Cu 3dx2y2 -0.005630 -0.001303 -0.004530 0.011192 0.016526 0.016223 1Cu 3dxy 0.005120 -0.007284 0.020605 -0.039801 -0.005400 0.035387 1Cu 4pz 0.016742 0.016610 -0.111763 -0.007473 0.128603 -0.081174 1Cu 4px 0.006578 0.009539 0.369524 -0.033506 0.099015 0.187232 1Cu 4py 0.000520 0.014449 0.034923 -0.131707 -0.026886 -0.075854 1Cu 4dz2 0.177769 -0.096607 0.206964 -0.082370 0.203464 0.165976 1Cu 4dxz 0.082706 0.273832 0.188108 -0.014589 -0.225523 0.249411 1Cu 4dyz 0.299493 0.139016 0.080250 -0.033308 -0.276865 0.139766 1Cu 4dx2y2 0.145205 0.042608 -0.274362 0.126334 -0.228284 -0.323004 1Cu 4dxy 0.159832 0.093515 -0.423448 0.507609 -0.020562 -0.625591 1Cu 1f0 -0.000131 -0.000060 -0.000361 0.000491 0.000130 -0.000227 1Cu 1f+1 0.000195 0.000364 0.000121 0.000064 -0.000402 0.000076 1Cu 1f-1 -0.000128 0.000442 -0.000151 0.000770 -0.000498 -0.000066 1Cu 1f+2 -0.000158 -0.000625 0.000348 -0.000205 0.001102 -0.000054 1Cu 1f-2 0.000345 -0.000158 0.000013 0.000602 0.000535 -0.000143 1Cu 1f+3 0.000043 0.000329 0.000518 -0.000418 -0.000482 0.000348 1Cu 1f-3 -0.000184 0.000166 0.000140 0.000351 0.000160 -0.000031 2C 1s -0.005079 -0.005863 -0.000975 0.001537 -0.001466 0.002144 2C 2s -0.011570 -0.013532 -0.002241 0.003262 -0.003154 0.004190 2C 3s 0.012587 0.039543 0.001834 0.012532 -0.013234 0.029261 2C 4s -0.019160 -0.163452 -0.016904 -0.108844 0.084714 -0.219840 2C 5s 3.448042 3.009853 0.381149 0.288125 0.171179 -0.080218 2C 1pz 0.035144 0.004561 0.064075 -0.070616 0.092776 -0.080919 2C 1px 0.009723 -0.018764 0.044063 -0.001600 0.023288 -0.043454 2C 1py 0.019221 0.069444 0.018197 -0.027959 -0.006895 0.031622 2C 2pz 0.134404 0.040988 0.012480 -0.082581 0.096498 -0.136557 2C 2px 0.027210 0.000995 0.024485 -0.014395 0.033401 -0.011901 2C 2py 0.086256 0.050645 0.015049 -0.049217 0.032181 -0.034837 2C 3pz 1.619249 1.407516 0.738983 -0.479209 0.931002 -0.314324 2C 3px 0.265400 0.137853 0.290203 0.284026 0.027707 -0.405333 2C 3py 1.167622 1.364097 0.320345 -0.351240 0.125606 -0.195285 2C 1dz2 -0.010960 -0.014425 -0.006186 0.004837 -0.004474 -0.002631 2C 1dxz -0.006483 -0.008282 0.000713 0.002535 0.001894 0.003417 2C 1dyz -0.014029 -0.015478 -0.010066 0.002975 -0.010085 0.002285 2C 1dx2y2 0.006375 0.007448 0.000814 -0.004795 0.001992 -0.001258 2C 1dxy -0.002484 -0.000816 0.001784 0.001888 -0.003694 0.003208 2C 2dz2 0.046772 0.023028 -0.006459 0.001035 0.005443 -0.016508 2C 2dxz 0.027630 -0.002585 0.001218 -0.001671 0.012256 -0.031802 2C 2dyz 0.045864 0.051543 -0.026039 0.008087 -0.011499 0.027290 2C 2dx2y2 -0.021308 0.003344 -0.001995 -0.001283 -0.001686 0.017357 2C 2dxy 0.007017 0.018921 -0.005880 0.007612 -0.010249 0.011844 2C 1f0 0.001415 0.000450 0.000319 -0.000183 0.001747 -0.000838 2C 1f+1 0.001870 0.003156 -0.001430 0.001615 -0.001288 0.003187 2C 1f-1 0.005486 0.001552 0.001032 -0.002688 0.003336 -0.006348 2C 1f+2 -0.001673 -0.003552 0.001680 -0.000128 0.001324 -0.004027 2C 1f-2 0.000368 -0.002479 0.002531 -0.002961 0.003929 -0.004575 2C 1f+3 0.002614 0.002989 -0.001117 0.001339 -0.000711 0.002184 2C 1f-3 -0.002037 -0.000088 -0.000410 -0.000254 -0.000948 0.002817 3C 1s 0.002836 -0.001099 -0.000882 -0.001010 -0.001547 0.001351 3C 2s 0.006320 -0.002572 -0.001864 -0.002021 -0.003130 0.002535 3C 3s 0.004139 0.009130 -0.003725 -0.021039 -0.019371 0.022795 3C 4s -0.016096 -0.053527 0.007862 0.103530 0.150094 -0.165111 3C 5s -2.979734 1.166133 0.275988 0.363064 -0.536999 -0.344548 3C 1pz 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4C 2dyz -0.049595 -0.010268 0.038624 -0.007306 -0.011683 0.012929 4C 2dx2y2 0.013231 -0.009485 -0.001057 -0.013752 0.013456 0.004854 4C 2dxy -0.013265 -0.008477 0.017817 -0.004199 0.003881 0.023399 4C 1f0 0.003023 0.001250 -0.001567 0.000116 0.000881 -0.002986 4C 1f+1 0.003865 0.003566 -0.000352 0.004099 -0.000713 -0.001805 4C 1f-1 0.007244 0.003922 -0.000383 -0.000725 0.001470 -0.004336 4C 1f+2 -0.005812 -0.005422 0.002892 -0.002466 0.000256 0.002005 4C 1f-2 0.002522 0.001295 0.001405 -0.000945 0.000135 -0.000253 4C 1f+3 -0.000448 -0.000644 0.001360 0.000504 0.001226 0.001596 4C 1f-3 0.003668 0.004036 -0.000646 0.001390 -0.003177 -0.001867 5C 1s -0.014175 0.004297 0.018657 0.019447 0.015319 -0.004075 5C 2s -0.031042 0.008995 0.042168 0.044133 0.034876 -0.009088 5C 3s 0.006069 0.007875 -0.085223 -0.081661 -0.079404 -0.014726 5C 4s 0.383883 -0.201783 -0.157247 -0.082306 0.043890 0.162352 5C 5s 2.469803 -0.510170 -0.987679 -2.229954 -1.337435 1.385845 5C 1pz -0.030690 0.036579 0.024218 0.051496 -0.018309 -0.014133 5C 1px -0.027752 0.025801 -0.013103 0.006313 0.008103 -0.006293 5C 1py 0.071943 -0.012591 -0.010493 -0.013406 -0.014696 -0.017475 5C 2pz -0.064787 0.063215 0.027408 0.099682 -0.025960 -0.003028 5C 2px -0.061822 0.032127 -0.004849 0.024025 0.071790 0.035953 5C 2py 0.156793 -0.043830 -0.006445 -0.052511 -0.055189 -0.050769 5C 3pz -0.991435 0.330633 0.392128 0.145596 -0.118705 -0.063529 5C 3px -0.723324 0.236585 -0.077460 -0.146224 0.172163 -0.262098 5C 3py 1.657681 -0.614128 -0.531216 -0.388229 0.237126 0.170967 5C 1dz2 0.000037 0.003038 -0.003680 -0.003642 -0.009701 0.003598 5C 1dxz -0.001385 0.000948 0.000261 -0.002086 -0.004793 0.003815 5C 1dyz 0.001193 0.001953 -0.003041 -0.012255 -0.009268 0.007673 5C 1dx2y2 0.002305 -0.001998 0.004310 0.005661 0.002580 -0.000416 5C 1dxy 0.000953 0.001681 -0.001012 -0.001108 -0.002791 0.001138 5C 2dz2 -0.006688 0.005072 -0.007058 -0.012996 -0.003019 -0.011026 5C 2dxz 0.018714 -0.003800 0.003928 -0.006697 -0.008664 -0.007565 5C 2dyz -0.040588 0.013370 -0.038767 0.017824 -0.010438 -0.011237 5C 2dx2y2 -0.039909 0.012939 -0.008218 0.028868 0.040115 -0.020455 5C 2dxy -0.030427 0.010187 -0.009978 0.005984 0.007539 0.003823 5C 1f0 0.002768 -0.001065 -0.000387 -0.003097 -0.001265 0.001826 5C 1f+1 -0.002049 -0.000276 -0.001352 -0.003003 -0.001806 -0.000960 5C 1f-1 -0.000162 0.000685 0.000467 0.000669 0.001321 -0.001519 5C 1f+2 0.004865 -0.000364 -0.001503 -0.000257 -0.002518 -0.000168 5C 1f-2 0.005015 -0.001470 0.001172 0.000335 0.001495 0.001779 5C 1f+3 -0.005411 0.003256 -0.002699 0.001450 -0.004184 -0.006602 5C 1f-3 0.002809 -0.002405 -0.000555 0.001484 0.002817 -0.000852 6C 1s -0.015066 -0.003245 0.018707 -0.018852 -0.015622 -0.006101 6C 2s -0.032992 -0.006643 0.042261 -0.042801 -0.035564 -0.013603 6C 3s 0.007090 -0.011244 -0.084431 0.082857 0.078302 -0.012117 6C 4s 0.408067 0.186703 -0.164653 0.062180 -0.032318 0.217862 6C 5s 2.571658 0.401754 -1.010015 2.056506 1.470291 1.614178 6C 1pz 0.032639 0.034721 -0.025377 0.049452 -0.017521 0.017325 6C 1px 0.028983 0.025547 0.011789 0.003145 0.009139 0.047032 6C 1py -0.076634 -0.009853 0.010776 -0.015769 -0.013637 0.022933 6C 2pz 0.068865 0.060103 -0.029388 0.099376 -0.026840 -0.006015 6C 2px 0.063835 0.030266 0.004631 0.020988 0.072259 0.079780 6C 2py -0.165179 -0.038303 0.007502 -0.059087 -0.050911 0.073800 6C 3pz 1.033866 0.283257 -0.404767 0.139726 -0.111534 -0.071662 6C 3px 0.751116 0.225355 0.066422 -0.211639 0.190078 0.731231 6C 3py -1.736475 -0.543165 0.554434 -0.360669 0.216783 -0.196468 6C 1dz2 0.000016 -0.003189 -0.003557 0.003386 0.010008 0.001271 6C 1dxz -0.001424 -0.000848 0.000290 0.001640 0.005023 0.004075 6C 1dyz 0.001027 -0.002053 -0.002954 0.011320 0.009927 0.008810 6C 1dx2y2 0.002417 0.002107 0.004207 -0.005571 -0.002703 -0.000860 6C 1dxy 0.000958 -0.001755 -0.000947 0.000961 0.002979 0.000347 6C 2dz2 -0.007344 -0.005319 -0.006609 0.013693 0.002449 -0.005812 6C 2dxz 0.018792 0.003238 0.003889 0.007425 0.008284 -0.011186 6C 2dyz -0.041641 -0.013559 -0.038454 -0.015459 0.008936 -0.025510 6C 2dx2y2 -0.040178 -0.011971 -0.008153 -0.025873 -0.041807 -0.021484 6C 2dxy -0.031043 -0.009749 -0.009411 -0.006881 -0.007301 0.009921 6C 1f0 -0.002808 -0.000997 0.000422 -0.002892 -0.001345 -0.001592 6C 1f+1 0.002156 -0.000278 0.001311 -0.003005 -0.001762 -0.000184 6C 1f-1 0.000132 0.000678 -0.000498 0.000508 0.001420 0.001262 6C 1f+2 -0.004987 -0.000125 0.001527 -0.000211 -0.002658 -0.000949 6C 1f-2 -0.005273 -0.001377 -0.001120 0.000615 0.001291 -0.003439 6C 1f+3 0.005712 0.003266 0.002585 0.000769 -0.003854 0.004872 6C 1f-3 -0.003000 -0.002273 0.000699 0.001471 0.002748 -0.001320 7C 1s 0.017126 -0.018866 0.019160 0.014701 -0.016794 0.001222 7C 2s 0.037570 -0.041538 0.043268 0.033443 -0.038124 0.002865 7C 3s -0.009815 0.028289 -0.088848 -0.071680 0.066567 -0.046189 7C 4s -0.458487 0.469153 -0.150806 0.013440 0.089511 0.206158 7C 5s -2.811661 2.197328 -1.001457 -1.434013 1.922236 1.102201 7C 1pz -0.086562 0.110104 -0.002763 -0.014196 0.000794 -0.011053 7C 1px -0.014227 0.030190 -0.024027 -0.019981 0.013679 -0.018072 7C 1py -0.038039 0.025369 -0.022714 0.009209 0.053000 0.002844 7C 2pz -0.167825 0.168241 -0.001218 -0.064869 0.006230 -0.084849 7C 2px -0.031340 0.058430 -0.010528 -0.019730 0.035406 0.011555 7C 2py -0.077310 0.054817 -0.020844 0.006441 0.094387 -0.026224 7C 3pz -1.799858 1.580186 -0.506267 0.147547 0.131056 0.028869 7C 3px -0.242471 0.339002 -0.379722 -0.093787 0.279385 -0.200765 7C 3py -1.154343 0.986940 -0.449417 -0.035966 0.036762 -0.092388 7C 1dz2 0.002320 -0.001386 0.001427 0.004092 0.000953 0.001040 7C 1dxz 0.001887 -0.001455 -0.005605 -0.001887 0.006218 -0.002451 7C 1dyz 0.002153 0.001823 0.002564 0.007710 -0.010143 -0.005277 7C 1dx2y2 -0.001705 0.000203 0.002773 0.009304 -0.003654 -0.002830 7C 1dxy 0.000475 0.000564 0.001315 0.006205 -0.004343 -0.003238 7C 2dz2 -0.033072 0.001467 0.021688 -0.020033 0.006261 0.008793 7C 2dxz -0.018519 -0.007094 -0.004413 -0.033354 0.001779 -0.008766 7C 2dyz -0.049199 0.012600 0.038024 0.006045 0.012505 0.007164 7C 2dx2y2 0.013478 0.008964 -0.001333 0.012185 -0.012046 0.013781 7C 2dxy -0.012663 0.009204 0.017353 0.001736 -0.000850 0.021225 7C 1f0 -0.002995 0.001379 0.001536 -0.000361 0.001298 0.004944 7C 1f+1 -0.003896 0.003750 0.000297 0.003868 -0.000557 0.001629 7C 1f-1 -0.007141 0.004137 0.000277 -0.001131 0.001757 0.002795 7C 1f+2 0.005658 -0.005720 -0.002694 -0.002064 -0.000067 -0.005230 7C 1f-2 -0.002473 0.001274 -0.001439 -0.000899 0.000083 -0.000582 7C 1f+3 0.000466 -0.000825 -0.001357 0.000838 0.001149 -0.003389 7C 1f-3 -0.003474 0.004131 0.000525 0.001186 -0.002999 0.001821 8C 1s 0.003083 0.001000 -0.000868 0.000902 0.001632 0.001093 8C 2s 0.006891 0.002350 -0.001841 0.001838 0.003282 0.001952 8C 3s 0.002532 -0.009226 -0.003541 0.018107 0.021345 0.025226 8C 4s -0.008595 0.052851 0.005263 -0.085068 -0.163145 -0.158140 8C 5s -3.131860 -1.063236 0.321711 -0.303943 0.495144 -0.506273 8C 1pz 0.004824 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0.000034 34O 1f-2 0.000041 -0.000156 -0.000255 0.000315 0.000614 0.000589 34O 1f+3 0.000789 0.000139 0.000536 -0.000119 0.000006 0.000517 34O 1f-3 0.000449 -0.000153 -0.000276 0.000023 0.000687 -0.001011 35O 1s -0.000115 -0.004833 -0.003267 -0.009932 0.006487 0.005638 35O 2s 0.000478 -0.012474 -0.007323 -0.024916 0.016163 0.014796 35O 3s -0.014878 0.033137 0.002355 0.051679 -0.031693 -0.038057 35O 4s 0.081783 -0.031797 0.078907 0.018598 -0.023625 0.035967 35O 5s -0.360344 0.255907 -0.212721 0.355276 -0.185510 -0.591258 35O 1pz 0.005443 -0.015895 -0.012487 -0.019324 -0.015880 -0.022209 35O 1px 0.012996 -0.016838 0.022414 0.016705 -0.044006 0.007486 35O 1py 0.011994 -0.012228 -0.004307 0.041498 0.019930 -0.045737 35O 2pz -0.004835 -0.015696 -0.013991 -0.029908 -0.004691 -0.008721 35O 2px 0.023133 -0.030327 0.013926 0.019485 -0.042500 -0.010289 35O 2py 0.000783 -0.013372 -0.006734 0.035410 0.023834 -0.039909 35O 3pz 0.195413 -0.102157 0.035426 0.005217 -0.056273 -0.123678 35O 3px 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0.000434 0.000180 -0.000618 0.000265 0.000510 35O 1f-2 -0.000515 0.000580 0.000581 -0.000057 -0.000316 -0.000179 35O 1f+3 -0.000740 0.000278 0.000205 0.000222 0.000808 0.000454 35O 1f-3 -0.000588 0.000262 0.000120 -0.000434 0.000023 0.000782 132 133 134 135 136 137 0.17292 0.18578 0.19004 0.20555 0.20931 0.21408 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.016216 0.000712 0.000763 -0.006473 -0.000022 0.000195 0Cu 2s 0.049809 -0.002163 -0.002292 0.019849 0.000164 -0.001169 0Cu 3s -0.129036 0.005712 0.006162 -0.051620 -0.000015 0.000575 0Cu 4s -0.149909 0.006397 0.006618 -0.060995 -0.001334 0.008819 0Cu 5s 1.070903 0.070177 0.030415 -0.357851 0.015260 0.156842 0Cu 6s -1.424032 -0.216096 -0.150332 1.561268 -0.079151 0.197550 0Cu 1pz -0.008166 0.005803 -0.016162 -0.008569 -0.006428 -0.003352 0Cu 1px 0.013805 0.001966 -0.007308 0.017431 -0.001542 0.000190 0Cu 1py 0.003174 -0.000828 0.003373 -0.008349 -0.001141 0.010007 0Cu 2pz 0.023130 -0.016995 0.047805 0.024555 0.017957 0.008964 0Cu 2px -0.039267 -0.006004 0.021420 -0.049373 0.004442 -0.000478 0Cu 2py -0.009611 0.002285 -0.009975 0.025135 0.002946 -0.028189 0Cu 3pz 0.004173 0.001592 -0.009040 0.002762 0.007826 0.006208 0Cu 3px -0.004989 0.003132 -0.002239 -0.010198 0.000789 -0.001194 0Cu 3py 0.004253 0.001125 0.001606 -0.008433 0.002776 -0.009734 0Cu 1dz2 0.004319 -0.010273 -0.027164 -0.005808 0.001332 0.005686 0Cu 1dxz 0.011112 -0.018356 0.027245 0.004711 0.007629 -0.001673 0Cu 1dyz 0.004652 -0.002682 0.014228 -0.004536 0.009889 -0.000181 0Cu 1dx2y2 -0.010339 -0.012669 0.009905 -0.003820 0.005129 -0.004166 0Cu 1dxy -0.010098 -0.002746 -0.004249 0.019984 0.002356 -0.007638 0Cu 2dz2 0.002672 -0.000651 -0.007703 -0.003578 -0.001956 0.001707 0Cu 2dxz 0.003451 -0.004958 0.009924 -0.000243 -0.000056 0.000025 0Cu 2dyz 0.001749 -0.004364 0.003224 -0.002116 0.004174 -0.001805 0Cu 2dx2y2 -0.004792 -0.001746 0.004067 0.002439 -0.001401 -0.005238 0Cu 2dxy -0.003952 -0.001187 -0.001863 0.006931 -0.000133 0.001014 0Cu 3dz2 0.000693 -0.025349 -0.035286 0.015636 0.009701 0.008419 0Cu 3dxz 0.019228 -0.027688 0.020015 0.029944 0.026121 -0.009853 0Cu 3dyz 0.003284 0.021646 0.024015 0.003182 -0.007354 0.010711 0Cu 3dx2y2 -0.011498 -0.023237 0.008224 -0.046705 0.023919 0.020024 0Cu 3dxy -0.009972 0.001684 -0.000226 0.010919 0.000608 -0.030648 0Cu 4pz -0.102189 0.005220 0.055221 -0.119627 -0.242816 -0.000490 0Cu 4px 0.173756 -0.044788 -0.016834 0.322870 -0.055194 -0.048789 0Cu 4py -0.038906 -0.020854 -0.000373 0.113813 -0.003288 0.303948 0Cu 4dz2 -0.140172 0.575380 0.365261 -0.094144 -0.706214 -0.295737 0Cu 4dxz -0.289209 0.392797 -0.475114 -0.351580 -0.196102 -0.165886 0Cu 4dyz -0.163576 0.702350 -0.833163 0.029814 -1.520939 -0.122586 0Cu 4dx2y2 0.258147 0.352848 -0.268454 0.508093 -0.492140 0.243125 0Cu 4dxy 0.242478 0.336160 -0.145655 -0.419158 -0.626578 0.481408 0Cu 1f0 -0.000288 0.000027 0.000020 0.000006 0.000422 -0.000263 0Cu 1f+1 0.000335 -0.000108 0.000266 0.000194 0.000235 0.000067 0Cu 1f-1 0.000248 -0.000121 0.000547 0.000407 0.000281 -0.000060 0Cu 1f+2 0.000047 0.000205 -0.000627 0.000331 -0.000364 -0.000205 0Cu 1f-2 0.000084 0.000022 -0.000448 0.000324 -0.000050 -0.000428 0Cu 1f+3 0.000534 -0.000154 0.000356 0.000236 0.000284 0.000708 0Cu 1f-3 0.000297 -0.000013 0.000093 0.000395 0.000228 -0.000513 1Cu 1s 0.015021 0.000497 0.000546 -0.006175 -0.000011 -0.000717 1Cu 2s -0.046211 -0.001508 -0.001624 0.018913 -0.000054 0.002778 1Cu 3s 0.119402 0.003984 0.004435 -0.049291 -0.000237 -0.004722 1Cu 4s 0.139555 0.004467 0.004575 -0.057897 0.000928 -0.013862 1Cu 5s -1.319563 0.085105 0.045522 -0.370783 -0.017953 -0.133894 1Cu 6s 2.036122 -0.242584 -0.162519 1.604779 0.092130 -0.189868 1Cu 1pz -0.011536 -0.005786 0.015684 0.008486 -0.006951 -0.003097 1Cu 1px 0.019546 -0.002232 0.006915 -0.017131 -0.001699 -0.001263 1Cu 1py -0.003176 0.000821 -0.003310 0.007818 -0.001173 0.010481 1Cu 2pz 0.033164 0.016945 -0.046461 -0.024300 0.019475 0.008222 1Cu 2px -0.056466 0.006772 -0.020309 0.048511 0.004894 0.003669 1Cu 2py 0.009531 -0.002267 0.009797 -0.023640 0.003013 -0.029544 1Cu 3pz 0.001202 -0.001542 0.009474 -0.002859 0.007840 0.006238 1Cu 3px 0.001914 -0.003145 0.002502 0.010207 0.000808 -0.000659 1Cu 3py -0.002513 -0.001103 -0.001649 0.008954 0.003020 -0.009960 1Cu 1dz2 0.002197 -0.010247 -0.027058 -0.005512 -0.000478 -0.005616 1Cu 1dxz -0.008658 -0.018189 0.026814 0.004544 -0.008404 0.001604 1Cu 1dyz 0.000881 -0.002544 0.014017 -0.004113 -0.010032 -0.000074 1Cu 1dx2y2 0.003145 -0.012774 0.009563 -0.003817 -0.005378 0.003376 1Cu 1dxy -0.010225 -0.002718 -0.004121 0.019887 -0.002459 0.008732 1Cu 2dz2 0.000423 -0.000375 -0.007537 -0.003469 0.002211 -0.001702 1Cu 2dxz -0.001746 -0.004741 0.009973 -0.000270 -0.000280 -0.000018 1Cu 2dyz -0.000491 -0.004424 0.003102 -0.002040 -0.004084 0.001743 1Cu 2dx2y2 0.000817 -0.001559 0.004114 0.002307 0.001317 0.005036 1Cu 2dxy -0.001846 -0.001135 -0.001814 0.007125 0.000108 -0.000618 1Cu 3dz2 0.005915 -0.026760 -0.035694 0.015709 -0.008742 -0.007922 1Cu 3dxz -0.014125 -0.028556 0.018334 0.029446 -0.026150 0.010050 1Cu 3dyz 0.007002 0.022647 0.024608 0.003560 0.005963 -0.011077 1Cu 3dx2y2 0.001286 -0.024624 0.006847 -0.045879 -0.024445 -0.021783 1Cu 3dxy -0.020452 0.001516 0.000056 0.009202 -0.000953 0.031145 1Cu 4pz -0.070837 -0.006039 -0.066939 0.115109 -0.245192 0.003157 1Cu 4px 0.069551 0.042461 0.010384 -0.317041 -0.057077 -0.067130 1Cu 4py 0.011315 0.019878 0.000860 -0.128648 -0.006896 0.307374 1Cu 4dz2 0.049606 0.596530 0.386096 -0.125974 0.683718 0.279139 1Cu 4dxz 0.189606 0.403828 -0.460323 -0.359501 0.209509 0.168461 1Cu 4dyz 0.108662 0.708360 -0.790264 -0.021550 1.502710 0.093253 1Cu 4dx2y2 -0.060432 0.364807 -0.245205 0.520092 0.495110 -0.229616 1Cu 4dxy 0.268005 0.342923 -0.129758 -0.409355 0.616316 -0.513631 1Cu 1f0 -0.000152 -0.000014 -0.000015 0.000008 0.000424 -0.000267 1Cu 1f+1 0.000393 0.000103 -0.000256 -0.000183 0.000242 0.000055 1Cu 1f-1 0.000460 0.000119 -0.000540 -0.000394 0.000306 -0.000076 1Cu 1f+2 0.000077 -0.000218 0.000582 -0.000326 -0.000376 -0.000238 1Cu 1f-2 0.000262 -0.000021 0.000427 -0.000292 -0.000066 -0.000454 1Cu 1f+3 0.000398 0.000161 -0.000327 -0.000259 0.000289 0.000697 1Cu 1f-3 0.000453 0.000015 -0.000095 -0.000370 0.000236 -0.000536 2C 1s -0.000392 -0.002487 0.000540 -0.001769 0.001607 0.003941 2C 2s -0.000654 -0.005230 0.001171 -0.003338 0.003549 0.007456 2C 3s -0.002135 -0.000482 0.002124 -0.018787 -0.004516 0.023272 2C 4s 0.033860 0.107245 -0.027937 0.152820 -0.052033 -0.264587 2C 5s 0.008516 -1.297739 0.238151 0.894355 1.297433 -0.357353 2C 1pz -0.005042 -0.017109 0.014989 0.026230 0.011687 -0.038770 2C 1px -0.055056 -0.001306 -0.035280 0.017504 0.048273 -0.003890 2C 1py -0.029256 0.022903 0.017503 -0.036351 -0.030069 0.028079 2C 2pz -0.014311 -0.025089 0.011326 0.087712 0.022276 -0.050299 2C 2px -0.015235 -0.001078 -0.033498 0.044109 0.049826 0.002136 2C 2py -0.017961 -0.013720 -0.005774 0.030262 -0.000993 0.002816 2C 3pz -0.012220 -0.912096 -0.075359 0.022808 0.477194 0.496416 2C 3px -0.912225 -0.415358 -0.011677 -0.312379 -0.972442 0.122094 2C 3py -0.301553 0.533969 0.435863 0.700747 0.270503 -1.226368 2C 1dz2 0.001205 0.000039 -0.003346 -0.001334 -0.001715 0.000238 2C 1dxz 0.002169 -0.007314 -0.000524 0.000247 0.000046 0.007329 2C 1dyz 0.007443 0.009131 -0.000256 0.002733 0.004879 -0.005958 2C 1dx2y2 0.003633 0.005992 0.000884 0.004640 0.007550 -0.007288 2C 1dxy -0.004696 0.005419 0.006942 0.008342 -0.003475 -0.010664 2C 2dz2 0.000532 0.023358 0.003330 0.038022 0.015391 -0.037140 2C 2dxz 0.009145 0.028646 -0.002328 0.042225 0.027867 -0.056243 2C 2dyz 0.000418 -0.039236 -0.007616 -0.018301 -0.038545 0.062253 2C 2dx2y2 0.003796 -0.000850 0.018484 -0.020019 -0.035291 0.009101 2C 2dxy -0.010077 -0.009206 -0.030105 -0.027623 0.008955 0.052427 2C 1f0 0.000203 0.001599 0.002947 0.002432 -0.002673 -0.003543 2C 1f+1 -0.000525 -0.002075 -0.001899 -0.004136 -0.001347 0.007183 2C 1f-1 -0.000506 0.002561 -0.002114 0.003747 0.003147 -0.003715 2C 1f+2 0.000239 0.004702 0.000285 0.003668 0.005240 -0.006450 2C 1f-2 0.000676 0.002343 0.001097 0.004485 0.000559 -0.006116 2C 1f+3 0.000316 -0.000681 0.001296 0.001621 -0.002098 -0.000435 2C 1f-3 -0.000718 -0.003568 -0.000001 -0.004386 -0.004696 0.005390 3C 1s -0.000106 0.003258 -0.000206 -0.000819 -0.002612 0.004037 3C 2s -0.000058 0.006853 -0.000591 -0.001506 -0.005075 0.008567 3C 3s -0.010913 0.006581 0.004909 -0.014811 -0.012416 -0.000427 3C 4s 0.048762 -0.161807 -0.014697 0.097241 0.158578 -0.172201 3C 5s 0.302616 1.130223 -0.376912 0.912826 0.402233 2.083250 3C 1pz 0.007171 -0.005206 -0.022348 -0.057028 0.002174 -0.055371 3C 1px -0.055205 -0.003341 -0.009678 0.005408 -0.032285 -0.016605 3C 1py -0.033981 0.004561 0.010790 -0.018435 -0.025025 -0.021163 3C 2pz 0.018929 0.015892 -0.024248 -0.004710 0.018633 -0.022926 3C 2px 0.004102 -0.017078 0.015476 0.042047 -0.022272 -0.011854 3C 2py -0.040113 0.010849 0.020651 -0.083430 -0.029747 -0.044387 3C 3pz 0.238532 -0.589325 -0.447837 0.452960 0.371312 0.730839 3C 3px -0.721073 -0.029624 -0.214606 0.055286 1.164449 0.222066 3C 3py -0.467271 -0.917007 -0.016962 -0.012664 0.455828 -0.129782 3C 1dz2 0.002925 0.005648 -0.002711 -0.000684 -0.008622 -0.001940 3C 1dxz -0.002413 0.003541 0.007343 -0.005455 0.000653 -0.005507 3C 1dyz 0.004541 0.010432 0.004158 -0.003772 -0.007555 -0.004740 3C 1dx2y2 -0.000597 -0.006497 -0.000235 -0.001942 0.005784 0.002216 3C 1dxy -0.003466 0.003681 -0.003830 0.000397 0.003251 0.000100 3C 2dz2 0.011528 0.007778 0.013145 -0.010974 0.023475 0.006013 3C 2dxz -0.011934 -0.001715 -0.005807 0.038779 -0.020241 0.025288 3C 2dyz 0.001546 -0.049940 -0.022699 0.016884 0.048924 0.038464 3C 2dx2y2 -0.015418 0.045795 0.001150 -0.042719 -0.052590 -0.049303 3C 2dxy -0.007597 -0.005413 -0.003513 -0.010040 -0.000338 0.003013 3C 1f0 -0.002472 0.004736 -0.001045 -0.002695 -0.006109 -0.002713 3C 1f+1 0.000121 0.003454 0.001634 -0.004554 -0.000986 -0.005904 3C 1f-1 0.001837 -0.005031 -0.001034 0.001160 0.004802 0.001147 3C 1f+2 -0.001237 0.004264 0.001468 -0.003438 -0.003255 -0.001697 3C 1f-2 -0.000903 -0.003778 -0.002930 0.002482 0.002568 0.004358 3C 1f+3 -0.001073 0.000579 -0.001889 0.002180 -0.004226 -0.001439 3C 1f-3 0.000565 -0.003024 -0.000858 0.002191 0.002849 0.003545 4C 1s -0.007441 -0.003853 0.004959 -0.004389 -0.003997 0.001306 4C 2s -0.016911 -0.008449 0.011344 -0.009165 -0.008092 0.002898 4C 3s 0.048226 0.024085 -0.049920 0.013237 0.011070 -0.001864 4C 4s -0.055258 -0.078014 0.112122 0.161033 0.035447 0.006367 4C 5s 0.286359 -0.122972 0.323173 -1.954395 -1.207944 0.577402 4C 1pz -0.020638 0.024723 -0.004759 0.003513 0.002711 -0.023159 4C 1px 0.033409 0.006888 0.041794 0.036175 -0.015288 -0.009498 4C 1py -0.002852 -0.075180 -0.024430 -0.000841 0.013398 0.050800 4C 2pz -0.094594 0.023528 0.009596 0.020353 -0.060556 -0.002687 4C 2px 0.146461 0.009902 0.065417 0.057347 0.076266 -0.115807 4C 2py -0.006389 -0.138353 -0.027693 0.017843 0.021736 0.090153 4C 3pz -0.223898 -0.891062 0.234633 0.212083 0.482895 -0.868718 4C 3px 0.507063 -0.410546 0.642278 0.742139 0.930832 -0.227802 4C 3py 0.082255 -0.759080 0.368699 0.039168 0.443379 -0.148764 4C 1dz2 -0.000561 0.002013 0.000847 0.005604 0.000538 -0.004575 4C 1dxz 0.002221 0.001931 -0.002807 -0.005857 0.002870 -0.001204 4C 1dyz -0.001369 0.000126 0.001228 0.003975 -0.001520 -0.000299 4C 1dx2y2 -0.001044 0.001331 0.003813 0.004785 0.000470 -0.005008 4C 1dxy -0.001878 0.002834 -0.003936 0.002198 0.005128 -0.001008 4C 2dz2 -0.002169 0.031970 -0.004780 -0.035350 0.006124 0.019867 4C 2dxz 0.021658 0.013870 0.003155 -0.020435 0.004469 -0.008248 4C 2dyz 0.003504 0.005296 0.014752 -0.020540 0.023436 -0.043176 4C 2dx2y2 -0.011419 -0.017456 0.034073 0.008320 -0.016577 -0.010691 4C 2dxy -0.004074 -0.011574 0.034250 0.014297 -0.039719 -0.055020 4C 1f0 0.004191 0.000293 -0.004926 -0.000541 0.003898 0.000741 4C 1f+1 -0.000441 -0.000042 -0.002001 0.000873 0.000214 -0.000039 4C 1f-1 -0.000426 -0.001902 -0.001557 0.002124 0.000139 0.001211 4C 1f+2 -0.005344 -0.001883 0.004688 0.001027 -0.003556 -0.000411 4C 1f-2 -0.000970 0.000072 0.002354 0.002653 -0.000976 -0.000880 4C 1f+3 -0.003359 -0.003987 0.000176 0.001168 -0.002585 0.001569 4C 1f-3 0.000125 0.005564 -0.001202 0.000248 0.000851 0.002394 5C 1s 0.003611 0.003348 -0.004873 -0.007679 -0.001662 -0.007457 5C 2s 0.007992 0.007391 -0.011287 -0.016827 -0.003693 -0.015454 5C 3s 0.004672 -0.037171 0.045711 0.037834 0.000696 0.021700 5C 4s -0.134515 0.143199 -0.118951 0.142943 0.033398 0.059313 5C 5s -0.685107 0.756406 0.175298 -1.784249 -0.486287 -1.588211 5C 1pz 0.000893 0.070197 0.014825 0.024304 -0.040414 0.014959 5C 1px 0.063904 0.002419 0.051182 -0.014827 0.002195 0.005139 5C 1py 0.014710 0.016844 0.019389 -0.008475 -0.015795 -0.001343 5C 2pz -0.029422 0.139650 0.016448 0.064100 -0.039903 0.032568 5C 2px 0.166519 0.014935 0.066977 -0.016577 -0.114629 -0.102317 5C 2py 0.054792 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0.034052 -0.058814 0.042283 0.054841 31O 5s -0.091215 -0.418316 0.425639 -0.213934 -0.194985 0.325666 31O 1pz 0.032031 -0.036095 0.004971 0.039028 0.016365 -0.011413 31O 1px 0.017065 0.001780 0.039862 -0.032406 -0.009314 -0.009477 31O 1py -0.037662 -0.021267 0.004787 0.012051 0.031747 -0.005446 31O 2pz 0.023961 -0.017043 0.020863 0.039774 0.024201 -0.008462 31O 2px 0.013069 0.012598 0.018685 -0.018876 0.003754 -0.011940 31O 2py -0.024466 -0.011198 0.000339 0.032288 0.010246 -0.031815 31O 3pz -0.015337 -0.292365 0.042149 0.008587 0.202136 -0.080549 31O 3px 0.122054 0.202199 -0.013869 -0.074545 -0.170107 -0.090658 31O 3py -0.005149 0.129970 -0.161553 -0.080165 -0.025700 0.228923 31O 1dz2 -0.000155 -0.001841 0.000016 0.000001 -0.000014 0.000128 31O 1dxz -0.000593 0.000053 0.000237 -0.001391 0.000675 0.000130 31O 1dyz -0.002751 0.000504 0.000918 -0.001763 0.000198 0.000168 31O 1dx2y2 -0.001187 -0.000618 0.000480 0.000149 0.000166 -0.000389 31O 1dxy 0.000788 0.001799 -0.001029 0.000953 0.000134 0.000625 31O 2dz2 0.001697 0.003945 0.001849 0.000638 0.002143 0.001665 31O 2dxz 0.002590 0.012977 -0.004327 -0.005103 -0.004911 0.002882 31O 2dyz -0.006663 0.005738 -0.001473 -0.005090 -0.001158 -0.002509 31O 2dx2y2 -0.003105 -0.003114 0.007681 -0.000373 0.001137 0.003391 31O 2dxy -0.000925 -0.003914 0.007791 0.000374 0.000855 -0.000683 31O 1f0 -0.000174 0.000746 0.000023 -0.000628 0.000092 0.000160 31O 1f+1 0.000004 0.000320 0.000067 -0.000191 -0.000260 -0.000003 31O 1f-1 -0.000214 0.000332 0.000281 -0.000468 -0.000428 0.000100 31O 1f+2 -0.000037 -0.000203 0.000498 0.000197 -0.000273 0.000308 31O 1f-2 -0.000137 -0.000536 -0.000225 0.000854 0.000845 0.000239 31O 1f+3 0.000375 -0.000163 0.000266 0.000208 -0.000449 -0.000090 31O 1f-3 -0.000139 -0.000185 0.000427 0.000221 0.000335 0.000478 32O 1s -0.005433 -0.000348 0.000347 0.000110 -0.000191 -0.004375 32O 2s -0.012594 -0.001120 0.000927 -0.000048 -0.000582 -0.011118 32O 3s 0.010684 0.006021 -0.002994 0.007016 0.002809 0.026104 32O 4s 0.102349 -0.018445 0.002304 -0.014409 -0.003260 -0.009839 32O 5s -0.114387 0.066823 -0.002845 -0.046817 -0.002693 0.235385 32O 1pz -0.037509 -0.013428 0.032884 0.035628 0.000595 0.009235 32O 1px 0.082766 -0.002847 0.022617 -0.097628 -0.005167 -0.007970 32O 1py 0.045833 -0.003247 0.007547 -0.006809 0.002355 -0.038407 32O 2pz -0.041518 -0.011349 0.046059 0.030930 -0.004403 0.019255 32O 2px 0.092451 -0.007929 0.025834 -0.076744 -0.007578 -0.022030 32O 2py 0.036498 -0.003237 0.007325 -0.014129 0.002736 -0.037789 32O 3pz -0.013184 0.005216 0.003826 0.082064 0.048246 -0.069522 32O 3px -0.008085 0.064552 0.022254 -0.214521 0.030064 0.134414 32O 3py 0.060057 -0.008546 0.017657 -0.052460 -0.020044 -0.076393 32O 1dz2 0.001749 0.001848 -0.002230 -0.001304 0.002431 0.000092 32O 1dxz 0.000671 -0.000353 0.003393 -0.000519 -0.001065 0.000585 32O 1dyz 0.000888 0.000918 -0.002280 -0.000765 0.002501 -0.000506 32O 1dx2y2 -0.002002 0.000051 0.001271 0.001153 -0.000189 -0.000200 32O 1dxy -0.000601 0.000293 -0.001329 0.000658 0.000914 0.001290 32O 2dz2 0.006345 0.007155 -0.008325 -0.009873 0.005327 -0.001535 32O 2dxz 0.004541 -0.006587 0.014296 -0.005552 -0.004117 -0.003275 32O 2dyz 0.003490 0.006801 -0.012687 -0.004019 0.009319 -0.002940 32O 2dx2y2 -0.012768 -0.000303 0.005836 -0.001125 -0.000290 0.003521 32O 2dxy -0.001682 0.003970 -0.006569 0.009854 0.004313 0.003414 32O 1f0 -0.000430 -0.000005 0.000050 -0.000389 0.000038 0.000004 32O 1f+1 0.000445 0.000405 -0.000118 0.000094 0.000518 0.000057 32O 1f-1 0.000512 0.000564 -0.000268 -0.001734 0.000459 -0.000459 32O 1f+2 -0.000120 -0.000176 0.000225 0.000578 -0.000147 0.000054 32O 1f-2 0.000298 -0.000693 0.000947 -0.001156 -0.000694 -0.000204 32O 1f+3 -0.000537 0.000069 -0.000352 0.000774 0.000062 0.000418 32O 1f-3 0.000548 0.000273 -0.000468 0.000035 0.000329 0.000358 33O 1s 0.003095 0.005430 -0.012922 -0.005977 -0.008023 -0.000883 33O 2s 0.007213 0.013678 -0.032715 -0.015882 -0.020201 -0.002433 33O 3s -0.006305 -0.029337 0.072552 0.045267 0.043857 0.007996 33O 4s -0.046031 -0.013247 0.005891 -0.059515 0.016416 -0.022506 33O 5s -0.084078 -0.097923 0.482885 0.662507 0.242088 0.180599 33O 1pz 0.049118 -0.024191 0.013714 0.012149 0.015994 0.025311 33O 1px -0.016343 -0.027971 0.033268 -0.023579 0.040012 -0.010656 33O 1py 0.014234 0.011242 -0.006547 0.032403 -0.012027 -0.023323 33O 2pz 0.036193 -0.012280 0.013554 -0.009049 0.033523 0.002204 33O 2px -0.010912 -0.007724 0.025268 -0.035299 0.033160 -0.021076 33O 2py 0.008807 -0.006180 -0.030585 0.017794 -0.011234 -0.038169 33O 3pz -0.056778 0.049171 -0.049615 0.220166 -0.408509 0.264579 33O 3px 0.069472 -0.277365 0.130312 0.000484 0.241750 -0.037114 33O 3py -0.010904 0.100302 0.099802 0.097957 -0.226178 0.026194 33O 1dz2 0.001672 -0.001504 -0.000080 -0.000468 0.000864 -0.000546 33O 1dxz -0.002120 0.000169 0.001184 -0.000033 -0.000679 0.000761 33O 1dyz 0.001567 0.001369 -0.000033 0.001538 -0.000514 0.000526 33O 1dx2y2 0.000189 -0.000208 -0.000904 0.000635 -0.000364 0.000897 33O 1dxy -0.000136 -0.001331 0.000335 -0.000254 -0.000938 0.000089 33O 2dz2 0.005810 0.000520 0.001934 -0.000658 -0.003906 0.005846 33O 2dxz 0.002859 -0.002283 0.006461 -0.006551 0.008381 -0.009641 33O 2dyz 0.007671 0.002685 -0.004206 0.002036 -0.002971 0.003400 33O 2dx2y2 -0.004532 0.006801 -0.001847 0.006908 -0.011698 0.009825 33O 2dxy 0.002615 -0.003459 0.003297 -0.000403 0.006227 -0.001110 33O 1f0 0.000050 -0.000010 0.000178 -0.000380 0.000141 0.000102 33O 1f+1 -0.000072 -0.000275 0.000712 0.000463 0.000896 -0.000469 33O 1f-1 0.000297 0.000370 -0.000059 0.000515 -0.000744 0.000374 33O 1f+2 0.000006 0.000180 -0.000669 0.000453 -0.000750 0.000605 33O 1f-2 -0.000065 -0.000500 0.000594 -0.000028 0.000969 -0.000270 33O 1f+3 0.000208 0.000261 -0.000031 0.000913 -0.000243 0.000896 33O 1f-3 0.000427 -0.000487 0.000346 0.000118 0.000525 -0.000436 34O 1s -0.008025 -0.003829 0.013862 -0.003016 -0.005094 -0.005563 34O 2s -0.019520 -0.009516 0.035422 -0.008152 -0.013292 -0.012869 34O 3s 0.030924 0.019182 -0.082715 0.024339 0.034421 0.013297 34O 4s 0.046157 0.023405 0.019856 -0.038103 -0.015233 0.093127 34O 5s 0.409106 -0.109411 -0.677386 0.499193 0.375996 -0.402374 34O 1pz 0.004436 0.000615 -0.045189 -0.004344 0.017307 -0.025449 34O 1px 0.012434 -0.022183 -0.000623 0.010500 -0.034708 0.004009 34O 1py 0.064580 -0.023676 -0.001827 -0.024451 -0.025573 0.007181 34O 2pz 0.009109 0.019509 -0.019779 -0.016457 0.018830 -0.015424 34O 2px 0.018864 -0.011551 -0.006385 0.015437 -0.001582 -0.025834 34O 2py 0.066593 -0.009084 -0.006086 0.003170 -0.043113 -0.003299 34O 3pz -0.034179 -0.081776 -0.144008 0.059781 -0.135020 -0.086011 34O 3px 0.197751 -0.353061 0.066186 0.125493 -0.394309 -0.178000 34O 3py -0.020086 -0.038782 0.044680 -0.233550 0.245505 0.181950 34O 1dz2 0.001100 -0.000330 -0.000846 -0.000793 0.000193 0.000040 34O 1dxz -0.000529 -0.001250 -0.001568 -0.000761 0.000461 0.000028 34O 1dyz 0.000375 0.000947 0.000970 -0.000688 0.000728 0.000854 34O 1dx2y2 -0.000960 -0.000340 0.000435 0.000107 0.000208 0.000005 34O 1dxy 0.002675 -0.000436 -0.001541 -0.000684 -0.001118 -0.000975 34O 2dz2 -0.004498 0.011090 -0.001324 -0.008608 0.010546 0.013032 34O 2dxz -0.003054 0.000533 -0.002342 -0.006789 -0.005143 0.000647 34O 2dyz -0.001875 0.001683 0.001112 0.001815 0.002011 -0.003098 34O 2dx2y2 0.006253 -0.006197 0.001517 0.010033 -0.005420 -0.013341 34O 2dxy 0.002732 0.002132 -0.005361 -0.005270 0.000852 0.006526 34O 1f0 -0.000042 0.000322 0.000092 0.000349 0.000668 0.000264 34O 1f+1 -0.000689 0.000922 -0.000194 -0.000647 0.001160 0.000802 34O 1f-1 0.000288 -0.000145 0.000323 -0.000033 -0.000347 -0.000063 34O 1f+2 0.000268 -0.000083 0.000174 -0.000855 -0.000615 0.000038 34O 1f-2 -0.000216 0.000395 0.000234 -0.000261 0.000471 0.000117 34O 1f+3 -0.000490 0.000369 -0.000193 -0.000607 0.000561 0.000389 34O 1f-3 0.000468 -0.000520 0.000901 -0.000233 -0.000733 -0.000532 35O 1s -0.018526 -0.002193 0.007081 0.008980 -0.000094 0.003175 35O 2s -0.045656 -0.005649 0.017592 0.022146 0.000872 0.007964 35O 3s 0.081122 0.012816 -0.031552 -0.039489 -0.016948 -0.014329 35O 4s 0.087404 -0.007271 -0.040539 -0.057895 0.073044 -0.016062 35O 5s 0.786768 0.278952 -0.388916 -0.158539 -0.375472 -0.363783 35O 1pz -0.050269 -0.011850 -0.042523 -0.008648 -0.032747 -0.004785 35O 1px 0.006070 -0.010047 0.015187 0.045561 0.013653 0.033578 35O 1py 0.002318 0.010212 0.038290 0.001155 -0.006093 -0.004782 35O 2pz -0.058645 -0.002732 -0.027195 -0.025322 -0.011209 -0.038615 35O 2px 0.019096 0.001223 -0.006013 0.023921 -0.004354 -0.011304 35O 2py 0.004883 -0.010471 0.028769 -0.005055 -0.005287 -0.024546 35O 3pz 0.071387 -0.020188 -0.175156 0.047262 -0.101065 0.239402 35O 3px 0.279201 0.182846 -0.126842 0.108639 0.139882 0.061673 35O 3py 0.160223 0.235097 -0.054948 0.011843 0.106681 0.067053 35O 1dz2 0.001278 0.000057 -0.001016 -0.000422 0.000008 0.000576 35O 1dxz -0.002280 -0.001160 -0.000289 0.001044 0.000080 -0.000901 35O 1dyz -0.001259 0.000210 0.000131 0.000996 -0.000209 -0.000314 35O 1dx2y2 -0.000913 -0.001657 -0.001054 0.001021 0.000139 0.000112 35O 1dxy -0.002577 0.000183 0.001606 0.001328 -0.000489 0.000320 35O 2dz2 -0.002305 -0.000162 0.008562 0.002076 0.001420 0.009811 35O 2dxz -0.005863 -0.000493 -0.002677 0.003174 -0.003399 0.000421 35O 2dyz -0.000649 -0.003114 0.000315 0.002647 -0.000729 -0.000857 35O 2dx2y2 0.011132 0.006489 -0.012826 0.004321 -0.005080 -0.003554 35O 2dxy 0.004789 0.008199 -0.002691 0.004874 0.001760 0.002360 35O 1f0 0.000005 0.000111 -0.000250 0.000012 -0.000174 0.000182 35O 1f+1 -0.000377 -0.000093 0.000341 -0.000222 -0.000361 0.000551 35O 1f-1 -0.000256 0.000190 -0.000191 0.000017 -0.000548 0.000171 35O 1f+2 -0.000248 -0.000161 0.000053 -0.000386 0.000225 -0.000202 35O 1f-2 0.000271 -0.000099 0.000288 0.000467 0.000276 -0.000007 35O 1f+3 -0.000513 0.000177 0.000763 -0.000180 0.000546 0.000389 35O 1f-3 -0.000777 -0.000424 -0.000001 -0.001054 -0.000431 -0.000416 138 139 140 141 142 143 0.21838 0.21907 0.23556 0.23846 0.24040 0.24260 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.012737 -0.000370 0.000466 -0.003699 0.000744 -0.000254 0Cu 2s 0.039774 0.001169 0.001620 0.012649 -0.003395 -0.000167 0Cu 3s -0.100373 -0.002898 0.008992 -0.027298 0.004016 -0.003658 0Cu 4s -0.128991 -0.004056 -0.030771 -0.051894 0.020341 0.008514 0Cu 5s 1.384574 -0.010031 1.305116 -0.054892 -0.273029 -0.551064 0Cu 6s -1.765510 -0.038471 -1.946459 -1.544577 0.690964 1.045253 0Cu 1pz -0.010444 -0.009900 -0.000189 0.001597 0.005923 0.000840 0Cu 1px 0.033003 -0.003107 0.011228 -0.003970 -0.000182 -0.000612 0Cu 1py 0.008237 -0.003190 0.004066 0.009980 -0.001984 -0.012866 0Cu 2pz 0.030071 0.027842 0.001129 -0.004115 -0.016142 -0.002585 0Cu 2px -0.094962 0.008751 -0.033071 0.010723 0.001192 0.002142 0Cu 2py -0.023835 0.008614 -0.012443 -0.027787 0.005737 0.036192 0Cu 3pz 0.000931 0.009039 -0.006865 -0.005765 -0.010525 0.000809 0Cu 3px -0.003760 0.003061 0.006688 0.008734 -0.007218 -0.004594 0Cu 3py 0.000029 0.005077 0.006712 -0.010622 -0.001025 0.012286 0Cu 1dz2 0.003243 -0.004872 -0.002815 -0.009243 0.011519 0.002801 0Cu 1dxz 0.002465 -0.006561 -0.017456 0.001339 -0.012962 -0.005302 0Cu 1dyz 0.002083 0.001075 -0.004059 -0.008451 -0.001874 -0.008432 0Cu 1dx2y2 -0.005192 -0.001894 0.008890 -0.012860 -0.002594 -0.016385 0Cu 1dxy -0.006205 -0.007570 0.003856 0.042741 -0.024444 0.021782 0Cu 2dz2 0.001899 0.005014 -0.001130 -0.001975 0.006093 0.002250 0Cu 2dxz 0.001432 -0.003733 -0.008694 0.000081 -0.006232 -0.004002 0Cu 2dyz 0.000879 -0.000582 -0.001502 -0.002646 0.000996 -0.003214 0Cu 2dx2y2 -0.003311 0.002062 0.004545 -0.002940 -0.001462 -0.006705 0Cu 2dxy -0.002875 -0.002203 0.002415 0.016515 -0.010856 0.009809 0Cu 3dz2 -0.001334 -0.043507 -0.007022 -0.014421 -0.005169 -0.002843 0Cu 3dxz -0.001092 0.002340 -0.005661 0.002937 0.002812 0.012596 0Cu 3dyz 0.000962 0.013780 -0.004739 -0.011780 -0.012486 -0.007898 0Cu 3dx2y2 0.003866 -0.016764 0.009594 -0.024840 0.001200 -0.014401 0Cu 3dxy -0.001791 -0.010952 -0.001649 0.025087 -0.007545 0.000596 0Cu 4pz -0.083375 -0.231346 0.129654 0.028065 0.202708 0.020459 0Cu 4px 0.279857 -0.077409 -0.112275 0.092215 0.064466 0.108223 0Cu 4py 0.048550 -0.009079 -0.117670 0.159545 0.053682 -0.224320 0Cu 4dz2 0.070178 0.792099 0.349199 0.706336 0.098800 -0.153737 0Cu 4dxz 0.170594 0.040670 0.585725 0.888038 -0.288408 -0.047475 0Cu 4dyz -0.065110 0.516108 0.226814 0.037624 0.863298 0.070769 0Cu 4dx2y2 -0.252929 0.199359 -0.677545 -0.944562 0.508754 0.436829 0Cu 4dxy 0.044262 0.380063 -0.085160 -0.833996 0.762001 -0.263001 0Cu 1f0 -0.000382 0.000043 0.000117 -0.000314 -0.000081 0.000238 0Cu 1f+1 0.000258 0.000723 -0.000084 0.000024 -0.000008 0.000008 0Cu 1f-1 -0.000014 0.000786 -0.000169 -0.000552 -0.000461 0.000281 0Cu 1f+2 0.000425 -0.000499 -0.000011 -0.000257 0.000388 0.000365 0Cu 1f-2 0.000107 -0.000060 0.000157 -0.000789 0.000418 0.000644 0Cu 1f+3 0.000517 -0.000080 -0.000331 -0.000014 -0.000105 -0.000181 0Cu 1f-3 0.000287 0.000059 -0.000093 -0.000483 -0.000172 0.000111 1Cu 1s -0.012781 0.000775 -0.000074 0.003758 -0.000962 0.000062 1Cu 2s 0.039892 -0.002450 0.003351 -0.012890 0.002421 -0.001152 1Cu 3s -0.100750 0.006061 0.004807 0.027662 -0.008596 -0.001166 1Cu 4s -0.129210 0.008345 -0.036925 0.053179 -0.003432 0.011796 1Cu 5s 1.392484 -0.034014 1.328927 0.043961 -0.290552 -0.568711 1Cu 6s -1.745568 0.086484 -2.061775 1.520743 -0.018775 1.078716 1Cu 1pz 0.010273 -0.010181 0.000008 -0.001328 -0.006520 -0.000761 1Cu 1px -0.033184 -0.001964 -0.011516 -0.004391 0.001869 0.000807 1Cu 1py -0.008445 -0.003070 -0.004958 0.009310 -0.002480 0.013481 1Cu 2pz -0.029579 0.028624 -0.000625 0.003797 0.017735 0.002378 1Cu 2px 0.095470 0.005461 0.033897 0.011781 -0.005716 -0.002677 1Cu 2py 0.024415 0.008259 0.014946 -0.025925 0.006714 -0.037924 1Cu 3pz -0.000827 0.009333 0.007168 0.000142 0.012272 -0.000984 1Cu 3px 0.003972 0.002920 -0.006658 0.010402 0.003177 0.004339 1Cu 3py 0.000184 0.005162 -0.005876 -0.009355 0.005596 -0.012838 1Cu 1dz2 0.003824 0.004624 -0.002811 0.013327 0.008313 0.004256 1Cu 1dxz 0.002315 0.006647 -0.016688 -0.008170 -0.012424 -0.006835 1Cu 1dyz 0.002014 -0.001124 -0.004162 0.006517 -0.006830 -0.009627 1Cu 1dx2y2 -0.005417 0.001948 0.008025 0.011673 -0.008598 -0.016293 1Cu 1dxy -0.006289 0.007442 0.006222 -0.048723 -0.004309 0.021153 1Cu 2dz2 0.001946 -0.005084 -0.001235 0.004141 0.004855 0.002505 1Cu 2dxz 0.001397 0.003742 -0.008225 -0.003359 -0.005922 -0.004753 1Cu 2dyz 0.000882 0.000431 -0.001537 0.002613 -0.000905 -0.003648 1Cu 2dx2y2 -0.003558 -0.002023 0.004145 0.002565 -0.003187 -0.006714 1Cu 2dxy -0.002857 0.002112 0.003410 -0.019403 -0.002981 0.009375 1Cu 3dz2 0.000221 0.043335 -0.006178 0.012176 -0.005991 0.000247 1Cu 3dxz -0.001396 -0.002271 -0.006403 -0.002458 0.001943 0.012472 1Cu 3dyz 0.000792 -0.012538 -0.005200 0.005557 -0.016148 -0.008458 1Cu 3dx2y2 0.004678 0.016872 0.009187 0.024145 -0.007882 -0.013871 1Cu 3dxy -0.002026 0.011421 -0.000977 -0.025864 0.003634 0.001639 1Cu 4pz 0.076711 -0.238124 -0.133921 -0.076453 -0.211608 -0.024833 1Cu 4px -0.282280 -0.068291 0.094825 0.066250 -0.107559 -0.101470 1Cu 4py -0.052766 -0.009275 0.098972 0.122980 -0.128285 0.237691 1Cu 4dz2 0.045798 -0.776047 0.358537 -0.575139 0.358184 -0.190858 1Cu 4dxz 0.166230 -0.053748 0.660381 -0.880363 0.126936 -0.073568 1Cu 4dyz -0.063891 -0.482992 0.179504 0.349003 0.877087 0.134613 1Cu 4dx2y2 -0.249243 -0.188011 -0.773778 0.993846 0.053154 0.466683 1Cu 4dxy 0.049678 -0.362802 -0.155066 1.067843 0.368049 -0.237862 1Cu 1f0 0.000386 0.000035 -0.000100 -0.000271 0.000206 -0.000258 1Cu 1f+1 -0.000239 0.000733 0.000105 0.000048 0.000050 0.000006 1Cu 1f-1 0.000029 0.000782 0.000217 -0.000293 0.000691 -0.000299 1Cu 1f+2 -0.000435 -0.000485 0.000008 -0.000395 -0.000262 -0.000343 1Cu 1f-2 -0.000107 -0.000039 -0.000104 -0.000879 -0.000083 -0.000696 1Cu 1f+3 -0.000531 -0.000067 0.000314 0.000058 0.000088 0.000178 1Cu 1f-3 -0.000281 0.000062 0.000130 -0.000364 0.000384 -0.000141 2C 1s 0.005839 0.004420 0.006954 -0.002470 0.000414 -0.001949 2C 2s 0.012789 0.009247 0.014745 -0.005228 0.000713 -0.004162 2C 3s -0.009972 0.004721 0.012040 0.003905 -0.000898 -0.002432 2C 4s -0.178694 -0.200150 -0.303592 0.048292 -0.004431 0.074475 2C 5s 0.875562 1.559167 0.946007 -0.109564 -0.284378 -0.068077 2C 1pz 0.001472 0.011148 0.001380 0.024135 -0.009043 -0.015606 2C 1px -0.006437 -0.027758 -0.003988 -0.052332 -0.052478 -0.015209 2C 1py 0.023857 -0.051646 -0.028783 -0.004259 -0.032171 -0.000115 2C 2pz -0.025261 0.044466 -0.019211 0.010218 0.024590 -0.008173 2C 2px -0.017871 -0.036890 -0.023183 -0.043777 -0.069956 0.014386 2C 2py 0.017827 -0.036502 -0.043831 -0.055417 -0.022631 0.003311 2C 3pz 1.084371 -0.226108 -0.302954 -0.015370 -0.693539 0.039834 2C 3px 0.393281 0.707993 0.086076 1.308019 1.401618 0.252314 2C 3py 0.214571 0.747986 1.171321 -0.161495 0.133413 -0.445189 2C 1dz2 -0.006741 0.001569 -0.001915 0.003589 0.004050 0.001321 2C 1dxz -0.001530 -0.005167 -0.008753 0.000876 -0.002283 0.004040 2C 1dyz -0.011832 -0.000184 -0.000339 -0.007559 -0.003425 -0.000750 2C 1dx2y2 -0.000249 -0.000128 0.006715 -0.008606 -0.007981 -0.005028 2C 1dxy -0.004558 0.007197 0.005759 0.002507 0.009564 0.000829 2C 2dz2 -0.006274 0.023453 0.030662 -0.019827 0.031162 -0.007268 2C 2dxz -0.017093 0.026818 0.034994 -0.032912 -0.021687 -0.013913 2C 2dyz 0.024836 0.002247 -0.027475 0.026531 0.041667 0.025933 2C 2dx2y2 0.009510 -0.003059 -0.022663 0.041008 0.011978 0.011146 2C 2dxy 0.012564 -0.048677 -0.043086 -0.030945 -0.058684 0.007645 2C 1f0 -0.000054 0.002526 0.001882 0.004310 0.006965 0.000982 2C 1f+1 0.002028 -0.004497 -0.003410 -0.001933 -0.004585 0.000787 2C 1f-1 -0.000438 -0.000905 -0.001402 -0.003872 -0.001294 -0.000956 2C 1f+2 -0.002471 0.001387 0.003880 -0.004938 -0.005164 -0.003197 2C 1f-2 -0.001295 0.000261 -0.001352 0.000468 -0.000674 0.000431 2C 1f+3 0.000045 0.004262 0.003532 0.001448 0.005120 0.000639 2C 1f-3 0.001919 -0.003486 -0.005386 0.004978 0.001297 0.002851 3C 1s 0.005869 -0.001907 0.005210 0.003802 -0.003178 -0.004240 3C 2s 0.013051 -0.003329 0.011177 0.008155 -0.006553 -0.009402 3C 3s -0.016103 -0.021600 0.006395 -0.002519 -0.002865 0.005434 3C 4s -0.142929 0.182850 -0.210175 -0.107281 0.123804 0.118539 3C 5s 0.693161 0.302006 0.666006 0.250674 -0.163716 -0.036785 3C 1pz 0.024223 -0.041032 -0.002666 0.005070 0.013224 0.029310 3C 1px 0.003813 0.025708 -0.025425 -0.029730 0.037060 -0.049441 3C 1py -0.000236 -0.024920 -0.024049 0.022433 -0.028500 -0.016441 3C 2pz 0.023830 -0.023512 -0.003469 0.004027 0.008275 0.051413 3C 2px 0.000280 0.061916 -0.037415 0.013115 0.020469 -0.064969 3C 2py 0.024599 -0.032658 0.011570 -0.012289 -0.014399 -0.026201 3C 3pz 0.135383 1.240763 0.935432 0.062915 0.122336 -1.082855 3C 3px 0.232930 -0.460202 0.954809 0.614209 -0.598975 1.727322 3C 3py -1.105741 0.365567 0.386763 0.345207 -0.332013 0.171345 3C 1dz2 0.003753 -0.002298 -0.008214 -0.005277 0.004204 -0.006770 3C 1dxz -0.000331 -0.009688 -0.003387 0.002972 -0.002778 0.011765 3C 1dyz 0.011424 -0.007568 -0.003789 -0.002891 0.002680 -0.001755 3C 1dx2y2 0.004930 0.005908 0.011354 0.004078 -0.001725 -0.002324 3C 1dxy 0.005610 -0.004842 0.003457 0.001260 -0.002058 0.008564 3C 2dz2 -0.002248 -0.021215 0.029242 0.008723 -0.016734 0.050407 3C 2dxz -0.008662 0.040585 -0.007455 -0.013433 0.005323 -0.065549 3C 2dyz -0.030553 0.066469 0.051921 -0.007610 0.012060 -0.024041 3C 2dx2y2 0.012944 -0.050226 -0.064041 -0.032633 0.039072 -0.017513 3C 2dxy -0.005284 0.006880 0.013298 -0.022865 0.015464 0.027286 3C 1f0 0.000639 -0.003070 -0.004397 -0.003549 0.003449 -0.004885 3C 1f+1 0.001872 -0.005927 -0.004339 -0.000754 0.001054 0.006388 3C 1f-1 -0.001146 0.003447 0.003156 0.001144 -0.000329 0.001857 3C 1f+2 0.000591 -0.005184 -0.000606 0.001758 -0.000940 -0.001736 3C 1f-2 -0.002326 0.005562 0.004084 -0.001870 0.001631 -0.002198 3C 1f+3 0.000578 0.002381 -0.006355 -0.003932 0.003598 -0.009370 3C 1f-3 -0.002003 0.005055 0.001333 -0.001572 0.001746 -0.003187 4C 1s -0.000811 -0.005201 -0.004018 -0.005465 -0.007449 -0.004002 4C 2s -0.001112 -0.010677 -0.008493 -0.011734 -0.017484 -0.009039 4C 3s -0.055520 0.009075 -0.052377 0.041828 0.074062 0.037052 4C 4s 0.473295 0.056986 0.360134 -0.001320 -0.166973 -0.027931 4C 5s -0.503245 -0.971177 0.587995 -0.611254 -0.151984 -0.258870 4C 1pz 0.051275 0.003363 0.031329 0.031524 0.014070 -0.007714 4C 1px 0.003177 -0.000221 -0.003353 -0.021322 -0.032179 0.016365 4C 1py 0.038637 0.002036 -0.014594 0.008755 0.007595 0.006696 4C 2pz 0.166401 0.016140 0.124466 -0.138541 -0.007175 -0.034718 4C 2px 0.038560 -0.027646 0.005271 0.243822 0.049857 0.054800 4C 2py 0.113964 -0.009332 0.054530 0.030792 0.028533 -0.007605 4C 3pz 0.763992 0.816059 1.031954 0.001860 -0.472760 -0.374409 4C 3px 0.031536 -0.462980 -0.098980 -0.482138 -0.421697 -0.013330 4C 3py 0.710467 0.103333 0.008614 0.023761 -0.446756 0.075890 4C 1dz2 -0.005278 0.001471 0.000038 -0.003899 0.000840 0.001441 4C 1dxz -0.003665 0.002644 0.005599 -0.001190 0.004121 -0.003801 4C 1dyz -0.001769 -0.001997 -0.008558 0.004884 -0.001197 0.001144 4C 1dx2y2 0.005343 0.001646 -0.001991 -0.000365 -0.003942 -0.002601 4C 1dxy 0.001795 -0.005636 -0.003074 -0.000892 -0.003081 -0.000180 4C 2dz2 -0.015998 -0.009066 -0.014474 -0.026381 -0.023635 -0.001352 4C 2dxz -0.028532 0.017351 -0.029248 0.121654 0.048083 0.025156 4C 2dyz 0.004096 -0.019528 0.027918 -0.001079 -0.047215 -0.024357 4C 2dx2y2 0.057082 -0.047379 0.030392 -0.057414 -0.040225 -0.020128 4C 2dxy 0.029882 0.024395 0.034413 0.072977 0.030308 0.001216 4C 1f0 -0.003201 0.000461 -0.002545 -0.001030 -0.001825 0.000146 4C 1f+1 -0.006908 0.004556 -0.003650 0.002973 0.009834 0.002253 4C 1f-1 0.000372 0.000285 -0.003925 -0.001159 0.001219 0.001781 4C 1f+2 0.004805 -0.001402 0.005361 -0.005644 -0.003724 -0.002375 4C 1f-2 0.000835 0.001719 -0.000621 0.005046 0.004637 0.001689 4C 1f+3 0.001178 -0.000212 -0.001169 -0.005233 -0.000446 -0.000326 4C 1f-3 -0.006249 0.003300 -0.003310 -0.003133 0.001605 0.000968 5C 1s -0.001074 -0.000727 0.001838 0.001915 0.009494 0.002079 5C 2s -0.001690 -0.001822 0.004807 0.004412 0.021650 0.004764 5C 3s -0.052482 0.001548 -0.086724 -0.037765 -0.049520 0.006744 5C 4s 0.461427 -0.016762 0.353220 0.120084 -0.012385 -0.078817 5C 5s -0.546224 -0.311121 0.477098 0.461471 0.069666 -0.765441 5C 1pz 0.033825 -0.033097 -0.018532 -0.046020 -0.000214 0.030602 5C 1px 0.024205 -0.006822 -0.013801 -0.017334 -0.003910 -0.048495 5C 1py -0.046310 -0.010039 -0.021740 -0.007421 0.015254 0.010067 5C 2pz 0.102957 -0.086186 0.013783 -0.097514 0.001909 -0.028124 5C 2px 0.062593 0.064576 0.102101 0.247757 -0.100134 0.055994 5C 2py -0.166505 -0.020096 -0.089775 -0.063556 0.046191 0.080536 5C 3pz 0.570595 -0.190861 -0.016432 0.082799 0.126913 0.288132 5C 3px 0.417851 0.690558 0.285765 -0.162846 0.462026 -0.957087 5C 3py -0.622974 -0.590049 -0.940051 -0.021161 -0.244828 0.129420 5C 1dz2 -0.000900 -0.007081 -0.000662 0.001877 -0.004419 -0.002806 5C 1dxz -0.004476 0.001544 -0.003340 0.000059 -0.003486 0.000689 5C 1dyz -0.000174 0.001423 0.006110 0.002356 -0.005274 -0.004495 5C 1dx2y2 0.006586 -0.001741 -0.002129 -0.002232 0.005487 0.003945 5C 1dxy 0.003309 0.001179 0.001163 0.003221 -0.000951 -0.003686 5C 2dz2 -0.036461 0.006695 -0.047372 -0.035207 -0.003801 -0.031729 5C 2dxz -0.033751 -0.038438 -0.004532 0.022171 -0.032369 0.062247 5C 2dyz -0.015196 -0.037638 -0.046820 0.050048 -0.043613 0.032134 5C 2dx2y2 0.046116 0.021412 0.069602 0.096242 -0.017768 0.023102 5C 2dxy 0.021177 -0.017530 -0.023077 -0.051892 0.017571 -0.041281 5C 1f0 -0.004085 0.000594 0.001440 0.004449 -0.003287 0.003151 5C 1f+1 -0.004731 -0.001543 -0.004873 -0.003075 -0.000581 -0.003849 5C 1f-1 -0.000134 0.000557 0.002564 0.001598 -0.000522 0.000946 5C 1f+2 -0.000296 -0.000930 0.004692 -0.002127 0.000622 0.001592 5C 1f-2 0.004191 0.000135 0.004021 -0.003951 0.004199 -0.005031 5C 1f+3 -0.004453 -0.002767 -0.005010 -0.001915 -0.003283 0.004734 5C 1f-3 0.006362 -0.001046 0.008278 0.003264 0.001701 0.002954 6C 1s -0.001137 0.000641 0.001799 0.001734 0.010064 0.002361 6C 2s -0.001815 0.001593 0.004728 0.003946 0.022867 0.005347 6C 3s -0.052020 0.000617 -0.087914 0.009352 -0.063147 0.006291 6C 4s 0.460829 0.006390 0.360621 -0.079792 0.031922 -0.085025 6C 5s -0.559707 0.384034 0.463871 -0.305628 0.280764 -0.702881 6C 1pz -0.035384 -0.033331 0.020045 -0.040551 0.017815 -0.030133 6C 1px -0.024575 -0.006931 0.013781 -0.013579 0.013081 0.050225 6C 1py 0.045802 -0.011424 0.021869 -0.011231 -0.013089 -0.010281 6C 2pz -0.106857 -0.084001 -0.010997 -0.094012 0.035811 0.027200 6C 2px -0.058128 0.065611 -0.114257 0.259830 -0.015885 -0.052664 6C 2py 0.165354 -0.024217 0.091016 -0.064950 -0.017747 -0.076889 6C 3pz -0.578735 -0.204758 -0.024221 0.011536 -0.144503 -0.234951 6C 3px -0.393415 0.683367 -0.190449 -0.373708 -0.293277 0.935087 6C 3py 0.624059 -0.595521 0.974899 0.176163 0.225952 -0.179815 6C 1dz2 -0.000783 0.007419 -0.000478 -0.003187 -0.003556 -0.002901 6C 1dxz -0.004460 -0.001343 -0.003507 -0.001491 -0.003405 0.000569 6C 1dyz -0.000102 -0.001285 0.006209 -0.003380 -0.003848 -0.004215 6C 1dx2y2 0.006602 0.001542 -0.002379 0.003800 0.004070 0.003908 6C 1dxy 0.003201 -0.001152 0.001238 -0.003275 0.000005 -0.003997 6C 2dz2 -0.035554 -0.005467 -0.050256 0.027284 -0.021388 -0.031201 6C 2dxz -0.032681 0.039481 0.000408 -0.035974 -0.019752 0.060663 6C 2dyz -0.014661 0.039062 -0.043552 -0.066627 -0.019628 0.032472 6C 2dx2y2 0.044191 -0.023276 0.075527 -0.089099 0.028935 0.022831 6C 2dxy 0.022560 0.016656 -0.026214 0.054627 -0.004746 -0.038421 6C 1f0 0.004132 0.000607 -0.001864 0.005383 0.001110 -0.002951 6C 1f+1 0.004569 -0.001645 0.005113 -0.002338 0.002040 0.003740 6C 1f-1 0.000141 0.000570 -0.002624 0.001469 -0.000264 -0.000960 6C 1f+2 0.000285 -0.000927 -0.004526 -0.002423 0.000273 -0.001694 6C 1f-2 -0.004156 0.000296 -0.003738 -0.005673 -0.002160 0.004934 6C 1f+3 0.004405 -0.002918 0.004980 0.000090 0.004041 -0.004634 6C 1f-3 -0.006203 -0.000925 -0.008461 0.001751 -0.003045 -0.002875 7C 1s -0.000613 0.005492 -0.004128 0.002178 -0.008898 -0.004017 7C 2s -0.000706 0.011312 -0.008737 0.004133 -0.020497 -0.009062 7C 3s -0.055694 -0.007833 -0.049880 -0.014270 0.086235 0.036498 7C 4s 0.468808 -0.081700 0.355734 -0.048603 -0.159641 -0.026680 7C 5s -0.453091 0.962635 0.605860 0.555639 -0.330066 -0.248738 7C 1pz -0.050736 0.004957 -0.032064 0.021286 -0.026294 0.007336 7C 1px -0.003449 0.000379 0.004260 -0.005228 0.035215 -0.018275 7C 1py -0.039434 0.003598 0.013764 0.007720 -0.007574 -0.003948 7C 2pz -0.167019 0.022935 -0.116152 -0.134519 0.061719 0.028728 7C 2px -0.035194 -0.027276 -0.020349 0.205025 -0.153099 -0.054246 7C 2py -0.115020 -0.004098 -0.058373 0.015114 -0.035458 0.012107 7C 3pz -0.727532 0.885575 -0.992880 0.153214 0.510780 0.390669 7C 3px -0.018492 -0.446483 0.169928 -0.228912 0.577804 -0.049089 7C 3py -0.696523 0.134712 0.033608 0.243753 0.458179 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0.017616 0.024955 0.029220 -0.001544 33O 1py 0.015935 -0.007779 -0.008885 0.008901 -0.001357 0.026763 33O 2pz 0.024881 -0.013690 -0.048459 -0.038561 0.043156 0.007179 33O 2px 0.009667 -0.014504 0.038023 0.067868 -0.012743 -0.012591 33O 2py 0.007445 -0.006916 -0.013093 0.001016 -0.026138 0.016482 33O 3pz -0.134805 -0.055807 -0.030858 0.007265 0.276687 -0.014701 33O 3px 0.242734 -0.176486 0.213946 0.234244 -0.249197 -0.098569 33O 3py 0.058604 0.075831 -0.008295 0.099087 0.114199 0.065645 33O 1dz2 0.001340 -0.000276 -0.000308 0.000771 -0.000120 -0.001466 33O 1dxz -0.003103 -0.000173 -0.000645 0.000873 -0.000584 -0.000091 33O 1dyz 0.001138 -0.000610 0.000129 0.000810 0.000191 -0.000037 33O 1dx2y2 0.001279 -0.000219 0.000210 -0.000368 -0.000164 -0.000283 33O 1dxy -0.000235 0.000416 -0.000924 -0.000856 -0.000249 -0.000347 33O 2dz2 0.002212 -0.002069 -0.001310 -0.000119 -0.002665 -0.002612 33O 2dxz 0.007821 0.004885 0.011559 0.032632 -0.039761 -0.007000 33O 2dyz 0.001652 0.006951 -0.007250 -0.003527 -0.004126 0.002599 33O 2dx2y2 -0.009594 0.000854 -0.007466 -0.010480 0.019189 0.006732 33O 2dxy -0.001430 -0.004134 -0.003836 -0.003220 0.000546 -0.001611 33O 1f0 0.000128 -0.000466 0.000255 0.001002 -0.000952 -0.000568 33O 1f+1 0.000577 -0.000058 0.000936 0.001142 -0.000806 -0.000115 33O 1f-1 -0.000327 -0.000058 -0.000436 -0.000157 0.000056 -0.000138 33O 1f+2 -0.000613 0.000487 -0.001100 -0.001782 0.001637 0.000405 33O 1f-2 0.000552 -0.000743 0.000428 0.000296 0.000429 -0.000200 33O 1f+3 -0.000277 -0.000151 -0.000348 -0.000515 0.001148 0.000274 33O 1f-3 0.000350 -0.000323 -0.000375 0.000195 0.000120 0.000074 34O 1s 0.004889 -0.000232 0.004408 -0.011387 -0.005769 -0.008235 34O 2s 0.012139 -0.000290 0.010466 -0.028280 -0.014377 -0.021654 34O 3s -0.021404 -0.004785 -0.008153 0.050543 0.030064 0.060555 34O 4s -0.005181 0.022520 -0.062517 0.046541 0.008285 -0.082818 34O 5s -0.503482 0.103576 -0.670998 1.011709 0.132514 0.737404 34O 1pz 0.014874 0.032912 0.000250 -0.016229 0.011788 -0.005542 34O 1px 0.031385 -0.000554 -0.004204 0.021460 0.019187 0.017760 34O 1py -0.027697 0.034449 0.025347 0.006948 -0.010499 0.017822 34O 2pz 0.009742 0.037281 0.020096 -0.030119 0.003743 0.022333 34O 2px 0.007045 0.017443 -0.058293 0.084452 0.004058 0.015739 34O 2py -0.023766 0.003940 0.043251 -0.010352 -0.004701 0.011232 34O 3pz 0.093357 0.108894 -0.040819 -0.078282 0.011033 -0.075706 34O 3px -0.241789 0.106655 -0.303511 0.205148 -0.103939 -0.036346 34O 3py 0.008897 0.194516 -0.011534 0.154761 0.054470 0.095285 34O 1dz2 -0.001913 0.001013 -0.000265 0.000318 0.001029 -0.000195 34O 1dxz 0.000108 -0.000504 0.000686 -0.000625 0.001114 -0.001842 34O 1dyz -0.000635 0.000089 0.000039 0.000645 -0.000080 -0.000116 34O 1dx2y2 0.002371 0.000353 0.000586 0.000448 -0.000570 -0.000543 34O 1dxy -0.002101 -0.000234 0.000478 0.000989 -0.000186 0.000711 34O 2dz2 0.006052 0.000527 0.013731 -0.020888 0.004563 0.001136 34O 2dxz 0.005491 0.005373 0.008597 -0.001910 0.002698 0.002525 34O 2dyz -0.001237 -0.000784 0.002813 0.000123 -0.003694 -0.005155 34O 2dx2y2 -0.008809 0.005451 -0.028427 0.026981 -0.010113 -0.014617 34O 2dxy -0.000987 0.003216 0.010358 -0.009382 0.003158 0.003952 34O 1f0 0.000162 -0.000308 -0.000696 0.000507 -0.000122 0.000047 34O 1f+1 0.000713 0.000260 0.001169 -0.001593 0.000365 0.000213 34O 1f-1 -0.000235 0.000143 -0.000355 0.000072 -0.000094 0.000326 34O 1f+2 -0.000105 0.000586 0.000873 -0.000414 0.000166 0.000299 34O 1f-2 0.000116 -0.000180 0.000221 0.000352 -0.000473 -0.000172 34O 1f+3 0.000338 -0.000871 0.001380 -0.001758 0.000638 0.000203 34O 1f-3 -0.000614 0.000335 -0.001237 0.001075 -0.000136 0.000265 35O 1s 0.002808 -0.009501 0.003020 0.000197 0.003398 0.004965 35O 2s 0.006811 -0.023126 0.007087 0.000242 0.008370 0.012221 35O 3s -0.008601 0.037881 -0.004980 0.001239 -0.013881 -0.022425 35O 4s -0.008995 0.080238 -0.037750 -0.020921 -0.032496 -0.026213 35O 5s -0.418788 0.108960 -0.452512 0.197872 -0.143760 -0.059903 35O 1pz 0.028330 0.011556 -0.008248 0.016807 -0.040156 0.000591 35O 1px 0.022150 0.017109 -0.025784 -0.009644 -0.017062 0.006255 35O 1py 0.027320 -0.034089 -0.000385 -0.029428 0.001586 -0.020627 35O 2pz 0.025134 0.018139 -0.028562 0.015563 -0.014746 0.013569 35O 2px 0.005737 0.022119 -0.055239 0.020762 -0.040598 0.010946 35O 2py 0.009239 -0.032784 -0.001631 -0.008542 0.028744 -0.014963 35O 3pz 0.035330 -0.137332 0.150383 -0.038528 -0.143414 -0.049219 35O 3px -0.326592 -0.083544 -0.216982 0.125985 -0.032267 0.005572 35O 3py -0.054592 -0.244412 -0.107325 -0.112818 -0.090902 -0.009458 35O 1dz2 -0.001317 -0.000161 -0.000149 0.001621 -0.000774 0.000322 35O 1dxz 0.000868 0.001003 -0.000645 -0.000235 -0.000823 0.000893 35O 1dyz 0.001255 -0.000571 -0.000625 -0.000147 -0.000542 0.000395 35O 1dx2y2 0.001754 0.000286 0.000296 -0.000458 0.001895 0.001248 35O 1dxy 0.002545 -0.000015 0.000589 -0.000085 0.000023 0.000291 35O 2dz2 0.005065 -0.003107 0.006777 -0.001437 0.011462 -0.002309 35O 2dxz 0.002216 -0.000306 -0.000283 -0.000205 -0.002499 0.002174 35O 2dyz 0.002414 0.005340 -0.007865 -0.007459 0.001905 0.003108 35O 2dx2y2 -0.010459 0.002694 -0.010748 0.008670 -0.010479 0.003064 35O 2dxy -0.006682 -0.009207 -0.009821 0.003225 -0.005356 -0.001288 35O 1f0 0.000353 0.000077 0.000582 -0.000368 0.000054 -0.000126 35O 1f+1 0.000368 -0.000043 0.000634 -0.000176 -0.000049 -0.000077 35O 1f-1 0.000211 0.000210 0.000307 0.000389 -0.000816 -0.000046 35O 1f+2 -0.000231 0.000142 0.000075 0.000563 0.000189 0.000153 35O 1f-2 -0.000500 -0.000305 -0.000993 -0.000091 -0.000129 0.000459 35O 1f+3 -0.000064 -0.000914 0.000751 -0.000302 0.000369 -0.000330 35O 1f-3 0.001010 0.000472 0.001253 -0.000698 0.000319 -0.000226 144 145 146 147 148 149 0.24856 0.25059 0.25483 0.26656 0.27055 0.28830 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.001541 -0.000176 0.005737 -0.000031 -0.000361 0.000121 0Cu 2s -0.005011 0.000476 -0.017324 0.000137 0.001117 -0.000653 0Cu 3s 0.011827 -0.001513 0.046292 -0.000170 -0.002867 0.000484 0Cu 4s 0.018846 -0.000844 0.053623 -0.000875 -0.003794 0.004301 0Cu 5s -0.034506 -0.051126 -0.489856 0.054279 0.051572 0.037666 0Cu 6s 0.409250 0.141267 -0.170641 -0.051310 0.229672 0.866320 0Cu 1pz 0.006404 -0.012041 -0.001051 -0.002797 -0.001379 0.004472 0Cu 1px 0.000634 -0.003097 -0.010547 -0.000098 0.000177 0.006269 0Cu 1py 0.000727 0.001879 -0.001378 -0.000725 0.002545 -0.006244 0Cu 2pz -0.017869 0.034221 0.003110 0.008091 0.003926 -0.012605 0Cu 2px -0.001679 0.008695 0.029118 0.000319 -0.000227 -0.017560 0Cu 2py -0.002150 -0.005159 0.003924 0.002008 -0.007011 0.017939 0Cu 3pz -0.006156 0.008364 -0.000516 0.000525 0.002335 -0.005362 0Cu 3px -0.001625 0.003327 0.014357 -0.000269 -0.002625 -0.007493 0Cu 3py 0.000387 -0.002582 0.002194 0.001033 -0.003841 0.002985 0Cu 1dz2 -0.035944 -0.020353 0.000961 0.031958 -0.014077 0.039376 0Cu 1dxz 0.027961 0.020725 -0.006689 0.018628 0.061139 -0.017698 0Cu 1dyz 0.033342 -0.004048 -0.016662 -0.016553 -0.008369 0.003395 0Cu 1dx2y2 0.006903 0.005947 -0.003769 0.023058 0.026638 -0.005733 0Cu 1dxy -0.000314 -0.000571 0.034533 0.007422 0.008144 0.017771 0Cu 2dz2 -0.007292 -0.006634 -0.001504 0.013602 -0.008013 0.016980 0Cu 2dxz 0.012998 0.008657 -0.005443 0.007329 0.021671 -0.006382 0Cu 2dyz 0.013792 -0.000346 -0.005896 -0.008936 0.001134 0.007576 0Cu 2dx2y2 0.006905 0.004155 0.001371 0.009235 0.006751 -0.000583 0Cu 2dxy 0.002486 0.001746 0.011467 0.002327 0.003510 0.008628 0Cu 3dz2 -0.070909 -0.021095 0.014080 0.013243 0.010323 0.012573 0Cu 3dxz 0.003360 0.011599 0.012364 0.008482 0.053821 -0.016110 0Cu 3dyz 0.005792 -0.010118 -0.014076 0.014398 -0.031290 -0.053609 0Cu 3dx2y2 -0.026023 -0.010139 -0.020558 0.013222 0.041709 -0.014914 0Cu 3dxy -0.017174 -0.012006 0.037361 0.010396 0.004169 -0.007091 0Cu 4pz 0.048782 -0.155973 0.015115 -0.003256 -0.148211 0.190124 0Cu 4px -0.074031 -0.047980 -0.236214 0.007122 -0.003663 0.119272 0Cu 4py -0.006951 0.037320 -0.140806 -0.027750 0.045850 -0.122900 0Cu 4dz2 0.279739 1.007396 -0.363605 0.105815 -0.614298 -1.017365 0Cu 4dxz -0.183340 -0.424203 -0.391204 -0.277627 -0.906256 0.176099 0Cu 4dyz -1.642571 1.651477 0.245732 1.311212 -0.309413 -0.425707 0Cu 4dx2y2 0.665742 0.285780 0.603748 -0.129772 -0.791822 0.039331 0Cu 4dxy -0.213520 0.620938 -0.295917 0.373531 -0.383040 -0.408081 0Cu 1f0 -0.000225 -0.000439 0.000002 -0.000204 0.000641 0.000347 0Cu 1f+1 0.000281 0.000347 0.000068 0.000107 -0.000298 -0.000576 0Cu 1f-1 0.000083 0.000090 -0.000021 0.000356 -0.000403 0.000112 0Cu 1f+2 0.000769 -0.000468 -0.000423 0.000223 -0.000217 0.000362 0Cu 1f-2 -0.000622 0.000472 -0.000071 -0.000328 -0.000005 0.000298 0Cu 1f+3 -0.000538 0.000098 0.000179 -0.000382 0.000679 0.000004 0Cu 1f-3 -0.000038 -0.000368 0.000071 0.000038 0.000254 0.000702 1Cu 1s -0.001447 -0.000401 -0.005802 -0.000088 0.000414 -0.000118 1Cu 2s 0.004756 0.001211 0.017267 0.000321 -0.001255 0.000700 1Cu 3s -0.011007 -0.003241 -0.047254 -0.000612 0.003340 -0.000364 1Cu 4s -0.018358 -0.003623 -0.051263 -0.001542 0.004028 -0.004923 1Cu 5s 0.049174 -0.047303 0.392229 0.048948 -0.050833 -0.024575 1Cu 6s -0.438178 0.067301 0.315756 -0.094495 -0.233775 -0.886676 1Cu 1pz 0.004024 0.013655 -0.000961 0.002442 -0.001636 0.004470 1Cu 1px 0.000098 0.003405 -0.009859 0.000108 0.000210 0.006008 1Cu 1py 0.000891 -0.001179 -0.000666 0.001094 0.002329 -0.006168 1Cu 2pz -0.011072 -0.038729 0.002907 -0.007077 0.004666 -0.012605 1Cu 2px -0.000152 -0.009540 0.027078 -0.000306 -0.000303 -0.016802 1Cu 2py -0.002593 0.003169 0.001878 -0.003027 -0.006403 0.017740 1Cu 3pz -0.004911 -0.009977 -0.001139 -0.000125 0.002428 -0.005312 1Cu 3px -0.001263 -0.003803 0.014904 -0.000140 -0.002820 -0.007518 1Cu 3py 0.000110 0.002117 0.001953 -0.001549 -0.003631 0.002719 1Cu 1dz2 0.038265 -0.012072 -0.000968 0.032808 0.008928 -0.040349 1Cu 1dxz -0.030483 0.013769 0.007715 0.010056 -0.062727 0.016366 1Cu 1dyz -0.030983 -0.011206 0.016625 -0.015412 0.010817 -0.002416 1Cu 1dx2y2 -0.007637 0.004965 0.002524 0.019151 -0.029479 0.005062 1Cu 1dxy 0.000863 -0.001879 -0.034029 0.005838 -0.008909 -0.017759 1Cu 2dz2 0.007935 -0.004901 0.001589 0.014416 0.005599 -0.017546 1Cu 2dxz -0.013866 0.005311 0.005949 0.004398 -0.022383 0.005618 1Cu 2dyz -0.013169 -0.003383 0.005997 -0.009215 0.000179 -0.007078 1Cu 2dx2y2 -0.007366 0.002783 -0.002004 0.008337 -0.007957 0.000250 1Cu 2dxy -0.002552 0.000473 -0.011199 0.001680 -0.003755 -0.008582 1Cu 3dz2 0.074096 -0.005180 -0.014592 0.010351 -0.010724 -0.011749 1Cu 3dxz -0.006192 0.011539 -0.011967 0.000372 -0.053980 0.016930 1Cu 3dyz -0.002827 -0.010669 0.012813 0.019464 0.029699 0.053406 1Cu 3dx2y2 0.027014 -0.003622 0.020040 0.006577 -0.042918 0.014840 1Cu 3dxy 0.019189 -0.007496 -0.037844 0.009381 -0.005141 0.006860 1Cu 4pz 0.028289 0.176132 0.025861 -0.019363 -0.145624 0.188546 1Cu 4px -0.075901 0.039626 -0.245900 -0.010340 0.000932 0.118364 1Cu 4py -0.003272 -0.025068 -0.136420 0.032010 0.041250 -0.120090 1Cu 4dz2 -0.494536 0.918035 0.334690 0.236885 0.599961 1.037046 1Cu 4dxz 0.265255 -0.403884 0.347876 -0.130936 0.932294 -0.153824 1Cu 4dyz 1.188470 1.974154 -0.269025 1.370714 0.136582 0.472681 1Cu 4dx2y2 -0.725202 0.159521 -0.543601 -0.024907 0.797803 -0.031346 1Cu 4dxy 0.040831 0.664894 0.290542 0.433596 0.324894 0.427629 1Cu 1f0 -0.000315 0.000359 0.000005 0.000299 0.000592 0.000320 1Cu 1f+1 0.000344 -0.000309 0.000052 -0.000147 -0.000282 -0.000545 1Cu 1f-1 0.000063 -0.000114 -0.000039 -0.000406 -0.000358 0.000121 1Cu 1f+2 0.000683 0.000659 -0.000429 -0.000259 -0.000162 0.000343 1Cu 1f-2 -0.000472 -0.000616 -0.000111 0.000322 -0.000049 0.000305 1Cu 1f+3 -0.000525 -0.000214 0.000159 0.000495 0.000606 -0.000011 1Cu 1f-3 -0.000127 0.000328 0.000067 0.000009 0.000250 0.000693 2C 1s -0.002993 0.002654 -0.000225 -0.006816 -0.001693 0.000839 2C 2s -0.006470 0.005471 -0.000117 -0.014452 -0.003558 0.001911 2C 3s 0.005082 -0.005349 -0.006232 -0.006453 0.003018 -0.005695 2C 4s 0.068448 -0.072446 0.022772 0.287223 0.019673 0.011446 2C 5s 0.160384 -0.051802 0.781537 -1.539816 1.025976 -0.717242 2C 1pz 0.035918 -0.056286 -0.017979 0.059856 0.016819 -0.008818 2C 1px -0.004793 0.011106 0.040660 0.017784 0.002190 -0.014684 2C 1py 0.006678 -0.037385 0.010592 -0.013897 0.002051 0.001337 2C 2pz 0.019190 -0.029966 -0.016038 0.022663 -0.031409 0.026298 2C 2px -0.072433 0.025068 0.053886 -0.002085 0.043386 -0.036627 2C 2py -0.015882 -0.013849 -0.001941 0.035296 0.007079 -0.026998 2C 3pz 0.325299 0.110515 0.806477 -0.443380 0.374167 -0.593506 2C 3px 0.212850 -1.136746 -1.315887 -0.201590 0.660347 1.213071 2C 3py -0.162404 -0.415515 -0.294871 0.220927 0.130549 0.122160 2C 1dz2 0.001101 -0.001497 -0.004173 -0.000591 -0.000246 0.005450 2C 1dxz -0.000910 0.005511 0.008717 -0.001155 0.001709 -0.007992 2C 1dyz -0.001590 0.005252 0.001845 0.001625 -0.004906 -0.001507 2C 1dx2y2 -0.000567 0.003692 0.003788 0.002835 -0.004483 -0.003289 2C 1dxy -0.006138 -0.002919 -0.002660 0.004471 0.004941 -0.002446 2C 2dz2 -0.023749 0.019502 -0.004745 0.003817 -0.015087 0.029053 2C 2dxz -0.025621 0.041094 0.004131 0.020716 -0.022010 -0.041635 2C 2dyz -0.016104 0.026490 -0.014074 -0.047958 -0.007221 0.019857 2C 2dx2y2 0.004325 -0.034263 -0.008188 0.003240 0.008851 0.009524 2C 2dxy -0.008849 0.037307 0.041008 -0.022195 -0.024565 -0.027611 2C 1f0 -0.001378 -0.003759 -0.003497 0.000419 0.003308 0.003726 2C 1f+1 -0.000467 0.004740 0.003371 -0.006008 -0.004117 -0.001468 2C 1f-1 0.000411 0.004005 0.001237 0.003879 -0.003019 -0.000188 2C 1f+2 0.000695 0.000745 0.001990 0.003368 -0.001792 -0.003062 2C 1f-2 -0.000862 -0.000736 -0.000538 0.005119 0.002200 -0.002206 2C 1f+3 -0.004187 0.000314 -0.003485 -0.000558 0.001416 0.001029 2C 1f-3 0.001381 -0.002609 -0.000142 -0.003031 0.002346 0.001863 3C 1s -0.001670 -0.002767 0.002196 0.006374 -0.001388 0.000925 3C 2s -0.003237 -0.005639 0.004943 0.013615 -0.002422 0.001475 3C 3s -0.003867 0.003084 -0.011254 0.005773 -0.008410 0.008261 3C 4s 0.059498 0.084666 0.000995 -0.265017 0.078408 -0.057973 3C 5s 0.086461 0.227001 -0.915198 1.513157 0.558693 -1.434611 3C 1pz -0.018850 0.032853 -0.014232 0.019994 0.002278 -0.005029 3C 1px 0.040432 0.027697 0.031202 -0.010457 0.005210 0.023197 3C 1py -0.000327 -0.051869 0.027808 0.057237 -0.000355 0.008393 3C 2pz -0.080197 0.003724 -0.005991 -0.029130 0.000933 -0.007827 3C 2px 0.066730 0.055317 0.027359 -0.027447 -0.055413 0.059029 3C 2py 0.008683 -0.023519 -0.006300 0.021981 -0.001001 0.012917 3C 3pz 0.021606 0.258387 0.525027 -0.271724 0.249467 0.221887 3C 3px -0.822131 -0.243730 -1.357462 0.107794 -0.214466 -1.111919 3C 3py -0.516996 -0.407099 0.217056 -0.532160 -0.361605 0.459413 3C 1dz2 0.001754 0.000073 0.002655 0.001447 0.004504 0.001011 3C 1dxz 0.001974 0.000698 -0.004470 0.004124 -0.006118 -0.001588 3C 1dyz 0.006399 0.004024 0.000266 0.003902 0.000342 0.000214 3C 1dx2y2 -0.001502 0.002996 0.002411 -0.001395 -0.004104 0.003389 3C 1dxy -0.004836 -0.001754 -0.008357 0.000419 0.000815 -0.006850 3C 2dz2 -0.022861 -0.004418 -0.035872 0.004189 -0.023818 -0.022489 3C 2dxz 0.013195 -0.012294 0.030061 -0.005864 0.005008 0.034446 3C 2dyz -0.006047 0.030858 -0.011724 -0.049451 0.013956 0.007750 3C 2dx2y2 0.038052 0.043490 -0.006204 0.018426 0.015169 0.017843 3C 2dxy 0.000050 0.015665 -0.014641 -0.014121 -0.001502 -0.039351 3C 1f0 0.002394 0.001699 0.002146 0.004005 0.003696 0.001044 3C 1f+1 0.002558 0.002743 -0.003903 0.002658 -0.001102 -0.003356 3C 1f-1 -0.000176 0.001781 -0.001969 -0.001784 -0.000535 -0.001011 3C 1f+2 0.001174 0.000803 -0.000519 0.005484 -0.001016 0.001658 3C 1f-2 -0.001554 0.001264 0.000484 -0.003492 0.002346 -0.000962 3C 1f+3 0.002710 -0.000664 0.005517 -0.000512 0.005015 0.004559 3C 1f-3 0.000483 0.002353 -0.000418 -0.005426 0.001497 0.001850 4C 1s 0.001443 -0.019451 -0.004878 0.007611 -0.006683 0.001636 4C 2s 0.003450 -0.044609 -0.010357 0.017210 -0.014522 0.003512 4C 3s -0.001050 0.140110 0.017679 0.003009 0.040826 0.000431 4C 4s -0.023178 -0.136501 0.066617 -0.342570 0.007728 -0.046802 4C 5s -0.421281 -0.641092 -0.680671 -1.295410 -1.039331 0.502013 4C 1pz -0.001601 0.010836 0.018742 -0.034657 0.009276 0.025827 4C 1px -0.041062 0.032839 0.005281 -0.015507 -0.000891 -0.022765 4C 1py 0.039002 0.039013 -0.008532 0.058816 0.045617 -0.049032 4C 2pz -0.074048 0.031645 -0.039997 -0.127543 -0.111787 0.133294 4C 2px -0.105254 0.028748 0.090626 -0.018245 0.000957 -0.174779 4C 2py 0.008763 0.066369 -0.019376 0.057930 0.021353 -0.114025 4C 3pz 0.386051 -1.081976 -0.096232 -0.905195 0.775087 0.032713 4C 3px -0.034682 0.734832 1.971772 0.195688 0.194054 -2.027458 4C 3py 0.198938 -0.404868 0.807765 -1.099448 0.523503 -0.530026 4C 1dz2 -0.004703 0.002708 -0.001393 0.005683 0.003918 -0.004173 4C 1dxz 0.004934 0.004267 -0.003668 -0.002307 -0.006845 0.005558 4C 1dyz 0.005143 -0.003215 0.001180 0.004298 -0.000977 -0.001021 4C 1dx2y2 0.006923 -0.009742 -0.002247 0.007423 -0.000779 -0.003673 4C 1dxy 0.001350 -0.009129 0.000241 0.003574 0.003396 0.006219 4C 2dz2 0.047545 0.004137 0.002974 0.006976 0.017296 0.022185 4C 2dxz -0.020465 0.021866 0.026000 0.020932 0.045247 -0.051457 4C 2dyz 0.021934 -0.049343 0.015749 0.027579 0.033083 -0.024449 4C 2dx2y2 -0.020422 -0.050069 -0.009151 -0.051766 -0.029315 -0.000299 4C 2dxy 0.007496 -0.066940 -0.014571 -0.004770 -0.000136 -0.044852 4C 1f0 0.001036 0.006232 0.000130 0.002033 -0.002397 -0.000392 4C 1f+1 -0.002078 0.006326 -0.000636 0.007318 0.003553 0.001431 4C 1f-1 -0.000846 0.003383 0.000410 -0.001653 0.000560 0.002444 4C 1f+2 0.001439 -0.007914 -0.000758 -0.003679 0.000452 0.000981 4C 1f-2 -0.001188 -0.000738 0.002064 -0.004090 0.001135 -0.001441 4C 1f+3 0.002863 0.000384 0.001841 0.003610 -0.000295 -0.001106 4C 1f-3 -0.001265 0.008072 0.002178 -0.000725 -0.001197 0.002826 5C 1s -0.007070 0.017651 0.003001 -0.007582 -0.005764 0.007555 5C 2s -0.015275 0.040797 0.006443 -0.017074 -0.012232 0.016050 5C 3s 0.050586 -0.141139 -0.019819 -0.002678 0.022850 -0.013940 5C 4s -0.016983 0.232769 0.018700 0.330336 0.075842 -0.203112 5C 5s -0.742589 0.358476 0.821626 1.267180 -0.830940 1.296641 5C 1pz 0.003555 -0.032636 -0.035920 -0.056058 -0.014885 -0.028458 5C 1px 0.038385 0.018832 -0.023369 -0.010653 0.000537 0.039072 5C 1py -0.017622 0.024914 -0.003541 -0.041533 -0.031955 0.027676 5C 2pz -0.006402 -0.060947 -0.046020 -0.072007 -0.002696 -0.005888 5C 2px -0.051193 0.047842 0.079684 0.030966 -0.169572 0.041129 5C 2py 0.047024 0.042236 -0.093925 -0.110209 -0.013802 -0.025621 5C 3pz -0.093765 0.422783 -0.921529 1.081091 0.484187 -0.971988 5C 3px 0.805563 0.814352 1.437234 0.706782 -0.311841 0.561371 5C 3py 0.105251 -0.771848 0.985316 -0.833834 -0.618976 1.260948 5C 1dz2 0.001011 -0.007813 0.001587 0.009052 0.002778 0.002724 5C 1dxz 0.004561 -0.005807 0.000148 0.003093 -0.003000 -0.004744 5C 1dyz -0.004835 -0.009356 0.002329 0.004858 -0.000972 0.000290 5C 1dx2y2 0.000499 0.006615 -0.001059 0.000096 0.004653 -0.006534 5C 1dxy 0.007516 0.006876 -0.000338 0.001941 -0.006278 0.003202 5C 2dz2 0.051135 -0.052601 0.000360 -0.040536 0.025192 0.000755 5C 2dxz -0.000254 -0.029464 -0.028598 -0.020264 0.005758 -0.013772 5C 2dyz -0.005024 -0.064812 0.029715 0.015952 -0.034586 0.022588 5C 2dx2y2 -0.064958 0.045902 0.032835 0.030389 -0.052126 0.015811 5C 2dxy -0.022124 -0.010042 0.016828 0.015340 0.034722 0.010633 5C 1f0 -0.000415 -0.002355 -0.002020 -0.000318 -0.002730 -0.000342 5C 1f+1 0.003302 -0.006034 0.002523 0.001303 0.003816 0.002218 5C 1f-1 -0.001162 0.000755 0.001020 0.002254 -0.001727 0.000681 5C 1f+2 -0.001096 0.001633 0.000440 -0.004656 -0.001885 0.001161 5C 1f-2 -0.000370 0.006927 -0.000672 0.002185 0.002046 0.000198 5C 1f+3 0.004105 -0.008606 -0.000595 -0.002620 -0.001911 -0.000758 5C 1f-3 -0.001249 0.008878 0.000281 0.008188 -0.002441 -0.001813 6C 1s 0.002404 0.018591 -0.002506 -0.006685 0.006790 -0.008520 6C 2s 0.004539 0.042764 -0.005374 -0.015170 0.014564 -0.018213 6C 3s -0.014776 -0.147169 0.023473 -0.005938 -0.023845 0.015161 6C 4s -0.033823 0.229190 -0.052111 0.316069 -0.112025 0.229854 6C 5s 0.637771 0.499514 -0.888844 1.381303 0.658459 -1.273900 6C 1pz -0.003891 0.032061 -0.037135 0.052847 -0.022707 -0.030458 6C 1px 0.039413 -0.009834 -0.022250 0.011293 -0.001462 0.039135 6C 1py -0.011282 -0.027395 -0.005445 0.036785 -0.037817 0.027328 6C 2pz -0.022769 0.059502 -0.043449 0.071868 -0.014198 -0.012499 6C 2px -0.038434 -0.054645 0.084891 -0.059544 -0.164583 0.037098 6C 2py 0.057853 -0.031398 -0.103469 0.105459 -0.028637 -0.018850 6C 3pz 0.012765 -0.430928 -0.897257 -1.009771 0.629190 -1.009387 6C 3px 0.963214 -0.650487 1.513677 -0.709817 -0.214693 0.541154 6C 3py -0.068004 0.758771 0.912252 0.746215 -0.715010 1.367900 6C 1dz2 0.000908 -0.007840 -0.002005 0.008467 -0.003977 -0.002413 6C 1dxz -0.002972 -0.006542 -0.000132 0.003615 0.002501 0.004964 6C 1dyz 0.007034 -0.008093 -0.003097 0.004994 0.000391 0.000591 6C 1dx2y2 -0.002286 0.006453 0.001453 -0.000474 -0.004701 0.006037 6C 1dxy -0.008753 0.004981 0.000200 0.002788 0.005961 -0.003148 6C 2dz2 -0.035573 -0.061618 0.001069 -0.044217 -0.020366 -0.000971 6C 2dxz 0.006757 -0.028581 0.031308 -0.020451 -0.003116 0.012236 6C 2dyz 0.020078 -0.062003 -0.027141 0.020807 0.031653 -0.021212 6C 2dx2y2 0.052186 0.055714 -0.035751 0.038531 0.047627 -0.012461 6C 2dxy 0.025579 -0.003969 -0.017487 0.008107 -0.036016 -0.009567 6C 1f0 -0.000877 0.002338 -0.002059 -0.000240 -0.002700 -0.000200 6C 1f+1 0.001725 0.006516 0.002420 -0.000551 0.004037 0.002490 6C 1f-1 -0.000887 -0.000965 0.001113 -0.002502 -0.001360 0.000730 6C 1f+2 -0.000587 -0.001854 0.000570 0.004407 -0.002591 0.001051 6C 1f-2 0.001206 -0.006821 -0.000302 -0.001753 0.002227 0.000195 6C 1f+3 0.002008 0.009245 -0.001053 0.002489 -0.002126 -0.000736 6C 1f-3 0.001107 -0.008719 0.000597 -0.008508 -0.001364 -0.001855 7C 1s 0.003417 -0.019152 0.004410 0.008394 0.005454 -0.000873 7C 2s 0.007713 -0.043950 0.009247 0.018892 0.011752 -0.001752 7C 3s -0.035066 0.133942 -0.010428 -0.002467 -0.040575 -0.004706 7C 4s 0.065127 -0.118991 -0.082728 -0.339233 0.040321 0.044769 7C 5s 0.559473 -0.567425 0.691855 -1.123487 1.202735 -0.528890 7C 1pz 0.001652 -0.009585 0.020171 0.035548 0.004684 0.024542 7C 1px -0.035297 -0.041627 0.003448 0.014602 -0.003189 -0.023236 7C 1py 0.048704 -0.030389 -0.008861 -0.051537 0.052657 -0.047840 7C 2pz -0.069849 -0.046593 -0.037290 0.110216 -0.131137 0.138309 7C 2px -0.086984 -0.052095 0.091363 0.016022 0.003384 -0.182060 7C 2py 0.027271 -0.065400 -0.016642 -0.053800 0.029129 -0.111736 7C 3pz 0.129777 1.098955 -0.045233 1.010290 0.641415 0.109925 7C 3px 0.096660 -0.799387 1.951973 -0.158913 0.230046 -2.034541 7C 3py 0.098978 0.384375 0.808758 1.167444 0.354806 -0.518374 7C 1dz2 0.004034 0.003782 0.001388 0.005155 -0.004894 0.004120 7C 1dxz -0.005810 0.002929 0.003394 -0.001338 0.007182 -0.006045 7C 1dyz -0.004265 -0.004210 -0.001030 0.004385 0.000498 0.001653 7C 1dx2y2 -0.004230 -0.010914 0.002053 0.007580 -0.000409 0.003988 7C 1dxy 0.000966 -0.009249 -0.000310 0.002778 -0.003764 -0.005885 7C 2dz2 -0.044906 -0.005982 -0.003110 0.004442 -0.017195 -0.021137 7C 2dxz 0.009604 0.023654 -0.025328 0.014346 -0.050201 0.054196 7C 2dyz -0.007956 -0.050199 -0.020165 0.021590 -0.035963 0.027139 7C 2dx2y2 0.034299 -0.041024 0.006627 -0.048362 0.036523 -0.000330 7C 2dxy 0.003843 -0.065982 0.010604 -0.002266 -0.001044 0.047556 7C 1f0 0.002256 -0.005776 -0.000163 -0.002270 -0.002204 -0.000276 7C 1f+1 0.000082 -0.006489 -0.000803 -0.006826 0.004622 0.001532 7C 1f-1 -0.000079 -0.003405 -0.000131 0.001679 0.000269 0.002699 7C 1f+2 -0.000671 0.007828 -0.000345 0.003592 -0.000125 0.000860 7C 1f-2 -0.000878 0.000553 0.001979 0.004241 0.000664 -0.001597 7C 1f+3 0.002820 0.000143 0.001759 -0.003553 0.000221 -0.000893 7C 1f-3 0.000535 -0.008021 0.001858 0.000577 -0.001405 0.002852 8C 1s 0.002428 -0.002404 -0.002897 0.006467 0.000584 -0.000097 8C 2s 0.004791 -0.004934 -0.006443 0.013736 0.000689 0.000292 8C 3s 0.003161 0.003645 0.010649 0.007122 0.008112 -0.008631 8C 4s -0.083814 0.072431 0.027019 -0.273157 -0.047926 0.027863 8C 5s -0.105362 0.191415 0.807547 1.412201 -0.738781 1.615928 8C 1pz -0.008357 -0.036604 -0.015619 -0.019851 0.004661 -0.001805 8C 1px 0.045595 -0.019238 0.031112 0.012054 0.003585 0.024769 8C 1py -0.012704 0.049944 0.029349 -0.056315 0.007231 0.005750 8C 2pz -0.074103 -0.021106 -0.008256 0.029465 -0.004134 -0.007459 8C 2px 0.076494 -0.038472 0.026952 0.019517 -0.058951 0.059494 8C 2py 0.004455 0.023461 -0.003211 -0.022306 0.000180 0.012146 8C 3pz 0.052380 -0.238794 0.592012 0.309679 0.194785 0.170851 8C 3px -0.812909 0.097129 -1.387486 -0.168612 -0.196062 -1.155598 8C 3py -0.598785 0.307022 0.200137 0.465862 -0.435291 0.461115 8C 1dz2 -0.001626 -0.000030 -0.002528 0.000815 -0.004591 -0.001086 8C 1dxz -0.002202 0.000205 0.005009 0.004947 0.005552 0.001492 8C 1dyz -0.007154 0.002732 -0.000159 0.003781 -0.000865 -0.000400 8C 1dx2y2 0.000682 0.003080 -0.003033 -0.000866 0.004304 -0.003156 8C 1dxy 0.004964 -0.000775 0.008493 0.000450 -0.000838 0.006924 8C 2dz2 0.022045 -0.000112 0.035609 0.007834 0.022609 0.022348 8C 2dxz -0.008584 -0.014653 -0.032925 -0.007000 -0.004713 -0.033296 8C 2dyz -0.001224 0.030428 0.009428 -0.050961 -0.006450 -0.008109 8C 2dx2y2 -0.046789 0.035923 0.008523 0.015757 -0.017580 -0.022047 8C 2dxy -0.005628 0.015868 0.015548 -0.012606 0.003159 0.037976 8C 1f0 0.002708 -0.001394 0.002153 -0.003404 0.004196 0.001132 8C 1f+1 0.003219 -0.002182 -0.004378 -0.002860 -0.000728 -0.002993 8C 1f-1 0.000312 -0.001689 -0.002063 0.001729 -0.000822 -0.000975 8C 1f+2 0.001159 -0.000476 -0.000284 -0.005606 -0.000364 0.001543 8C 1f-2 -0.001177 -0.001499 0.000745 0.003668 0.001809 -0.000965 8C 1f+3 0.002273 0.001082 0.005517 0.001212 0.004896 0.004701 8C 1f-3 0.000976 -0.002157 -0.000276 0.005667 0.000792 0.001954 9C 1s 0.002256 0.003254 0.000013 -0.006423 0.002614 -0.001468 9C 2s 0.004941 0.006809 -0.000315 -0.013632 0.005549 -0.003244 9C 3s -0.003877 -0.007014 0.004516 -0.006520 -0.003058 0.006517 9C 4s 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0.000572 0.000092 34O 1f-1 -0.000466 0.000168 0.000410 -0.000504 0.000264 0.000354 34O 1f+2 0.000919 0.000106 -0.000218 0.000618 -0.000363 -0.000035 34O 1f-2 0.000060 -0.000606 0.000089 0.000163 0.000623 0.000182 34O 1f+3 0.000356 0.001544 -0.001082 0.000107 0.001770 -0.000157 34O 1f-3 -0.001062 -0.000119 0.000947 -0.000669 0.000045 0.000132 35O 1s 0.005672 0.019735 -0.005624 -0.000216 -0.001464 0.009632 35O 2s 0.014468 0.050842 -0.015219 -0.000421 -0.003542 0.025686 35O 3s -0.031879 -0.127121 0.048606 -0.002763 0.005150 -0.073663 35O 4s 0.008433 0.089064 -0.105857 0.013253 0.028305 0.123960 35O 5s -0.667603 -1.287547 0.973577 0.111541 -0.242717 -1.664255 35O 1pz 0.013404 -0.012832 0.022254 0.024416 0.008537 -0.061583 35O 1px -0.001952 -0.039712 -0.011471 0.049002 -0.032351 0.012513 35O 1py -0.032291 -0.022206 0.026430 -0.036523 0.037949 -0.004824 35O 2pz 0.000048 -0.010093 0.016023 0.009508 0.016029 -0.056104 35O 2px -0.032532 -0.037771 -0.006773 0.036829 -0.020043 -0.031403 35O 2py 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-0.000177 0.000247 0.000202 0.000585 35O 1f-1 0.000822 -0.000019 -0.000274 0.000477 0.000188 0.000560 35O 1f+2 0.000220 -0.000067 0.000366 0.000244 -0.000693 -0.000671 35O 1f-2 0.000414 -0.000477 -0.000107 0.000579 -0.000589 0.000188 35O 1f+3 0.000045 -0.000577 0.000014 -0.000261 0.001143 0.000392 35O 1f-3 0.000831 -0.000563 -0.000370 -0.001055 0.000855 0.000506 150 151 152 153 154 155 0.29576 0.29990 0.30321 0.30588 0.31049 0.32683 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000031 0.000214 0.000304 0.000095 0.000700 0.000122 0Cu 2s -0.001331 -0.000709 -0.001132 -0.001297 -0.002059 -0.000670 0Cu 3s -0.002694 0.001621 0.002085 -0.000960 0.005753 0.000472 0Cu 4s 0.016760 0.002893 0.005379 0.012769 0.005683 0.004860 0Cu 5s 0.079217 -0.007324 -0.071391 -0.008606 0.181881 -0.128927 0Cu 6s 2.421813 -0.325359 -0.138889 1.985032 -0.745574 0.066062 0Cu 1pz -0.012507 0.032082 0.001324 0.009635 -0.005581 -0.016434 0Cu 1px -0.000330 0.004790 -0.001353 0.013838 -0.000559 -0.004922 0Cu 1py 0.021156 0.019037 0.003550 -0.022865 0.003723 -0.004529 0Cu 2pz 0.035317 -0.091941 -0.004430 -0.027439 0.015138 0.047832 0Cu 2px 0.001235 -0.013966 0.003539 -0.039396 0.002294 0.014263 0Cu 2py -0.060707 -0.053998 -0.009767 0.065501 -0.012135 0.012532 0Cu 3pz 0.011707 -0.016153 0.007063 -0.006852 0.011498 -0.000123 0Cu 3px -0.002309 -0.000128 0.004391 -0.009459 -0.007312 0.000697 0Cu 3py -0.008648 -0.015714 -0.005777 0.013292 0.014432 0.006833 0Cu 1dz2 0.007906 -0.026128 0.012703 -0.029324 -0.000500 -0.034513 0Cu 1dxz -0.005832 0.046865 -0.038074 0.036452 0.001166 0.035456 0Cu 1dyz -0.028069 0.001299 0.005633 0.003772 0.013628 0.018248 0Cu 1dx2y2 -0.045217 0.005284 -0.016332 -0.001238 0.017749 0.007508 0Cu 1dxy 0.070155 0.034707 -0.006091 0.008322 -0.040306 0.006843 0Cu 2dz2 0.004254 -0.010158 0.003816 -0.013808 -0.000276 -0.016784 0Cu 2dxz -0.005180 0.017824 -0.019523 0.015034 0.001690 0.015865 0Cu 2dyz -0.012110 -0.000454 0.005832 -0.000004 0.006527 0.011378 0Cu 2dx2y2 -0.015543 -0.000033 -0.009072 0.002266 0.005092 0.004738 0Cu 2dxy 0.026278 0.016512 -0.001881 0.003641 -0.017401 0.004185 0Cu 3dz2 -0.002832 -0.020286 0.010566 -0.001692 -0.003076 -0.001412 0Cu 3dxz 0.016719 0.036687 0.010414 0.015763 -0.011972 0.009701 0Cu 3dyz -0.010298 0.005759 -0.028968 0.015630 -0.002807 -0.026771 0Cu 3dx2y2 -0.042489 0.019466 0.006615 -0.018235 0.025709 -0.010819 0Cu 3dxy 0.057218 -0.000569 -0.009006 0.003880 -0.009638 -0.010628 0Cu 4pz -0.210597 0.405348 0.012775 0.215090 -0.180342 -0.195894 0Cu 4px -0.161528 0.026753 -0.016224 0.105983 0.067047 -0.052120 0Cu 4py 0.122077 0.386935 0.095397 -0.408080 -0.027986 -0.124610 0Cu 4dz2 -0.215390 0.292180 0.014884 0.244856 -0.093664 1.542474 0Cu 4dxz -0.514797 -0.479033 0.514903 -0.515531 0.136885 -1.048847 0Cu 4dyz 0.285297 0.322362 1.327098 0.116237 -0.295627 2.056460 0Cu 4dx2y2 1.231798 -0.070661 0.372523 0.665812 -0.467489 0.086713 0Cu 4dxy -0.552284 0.034620 0.454688 -0.103243 1.278659 0.819368 0Cu 1f0 -0.000979 -0.000686 0.000087 0.000164 -0.000205 0.000048 0Cu 1f+1 0.000675 -0.001797 -0.000802 -0.000229 -0.000187 0.000584 0Cu 1f-1 -0.000460 -0.002303 -0.000354 0.000322 -0.000516 0.000707 0Cu 1f+2 -0.000402 0.002186 0.000530 0.001307 -0.000201 -0.000984 0Cu 1f-2 -0.001331 -0.000425 0.000108 0.001590 -0.000804 -0.000043 0Cu 1f+3 0.001729 -0.000367 -0.000089 -0.001305 0.000531 0.000652 0Cu 1f-3 -0.000899 -0.001078 0.000110 0.001263 -0.000950 0.000090 1Cu 1s 0.000028 -0.000158 0.000306 -0.000128 0.000687 0.000027 1Cu 2s 0.001367 0.000491 -0.001254 0.001348 -0.002011 -0.000358 1Cu 3s 0.002712 -0.001254 0.001910 0.000611 0.005662 -0.000263 1Cu 4s -0.017111 -0.001800 0.006740 -0.012520 0.005493 0.003646 1Cu 5s -0.064232 0.001319 -0.068971 -0.009538 0.184599 -0.117893 1Cu 6s -2.453877 0.300779 0.051032 -1.945204 -0.778354 0.108764 1Cu 1pz -0.012226 0.031154 -0.006995 0.008954 0.006003 0.016434 1Cu 1px -0.000376 0.004760 -0.000910 0.013793 0.001214 0.005033 1Cu 1py 0.020879 0.018429 -0.003777 -0.022928 -0.005710 0.004245 1Cu 2pz 0.034532 -0.089199 0.020648 -0.025481 -0.016311 -0.047856 1Cu 2px 0.001359 -0.013850 0.002944 -0.039200 -0.004153 -0.014606 1Cu 2py -0.059904 -0.052291 0.010339 0.065574 0.017813 -0.011752 1Cu 3pz 0.011380 -0.016720 -0.003808 -0.006707 -0.012134 0.000454 1Cu 3px -0.002207 -0.000443 -0.003220 -0.010145 0.006781 -0.000447 1Cu 3py -0.008639 -0.015127 0.006584 0.014467 -0.013233 -0.006310 1Cu 1dz2 -0.008214 0.028576 0.007613 0.030534 0.001223 -0.032908 1Cu 1dxz 0.006023 -0.052696 -0.028283 -0.039545 0.000166 0.032476 1Cu 1dyz 0.028552 -0.000350 0.006214 -0.003977 0.013251 0.016500 1Cu 1dx2y2 0.045777 -0.007506 -0.015609 -0.001076 0.017342 0.005450 1Cu 1dxy -0.071122 -0.036346 0.000137 -0.006436 -0.038594 0.008768 1Cu 2dz2 -0.004405 0.011061 0.001822 0.014181 0.000614 -0.016015 1Cu 2dxz 0.005296 -0.020802 -0.015724 -0.016697 0.001005 0.014834 1Cu 2dyz 0.012350 0.001283 0.005979 0.000288 0.006370 0.010962 1Cu 2dx2y2 0.015713 -0.001278 -0.008734 -0.003333 0.004792 0.003812 1Cu 2dxy -0.026695 -0.017111 0.001093 -0.002726 -0.016844 0.005541 1Cu 3dz2 0.002894 0.021333 0.006865 0.002587 -0.003801 -0.000922 1Cu 3dxz -0.017059 -0.035308 0.017269 -0.014001 -0.010144 0.006488 1Cu 3dyz 0.010379 -0.009431 -0.028337 -0.018995 -0.003496 -0.029475 1Cu 3dx2y2 0.043233 -0.017900 0.007088 0.017709 0.026406 -0.011526 1Cu 3dxy -0.057364 -0.000827 -0.009069 -0.004420 -0.007789 -0.013999 1Cu 4pz -0.203655 0.391897 -0.094373 0.200211 0.196567 0.183696 1Cu 4px -0.161646 0.024835 -0.000446 0.109207 -0.054508 0.049843 1Cu 4py 0.117559 0.374390 -0.105110 -0.416907 -0.000063 0.112305 1Cu 4dz2 0.216001 -0.311893 0.061023 -0.241430 -0.080476 1.428745 1Cu 4dxz 0.518929 0.567131 0.393248 0.548768 0.113162 -0.976010 1Cu 4dyz -0.295871 -0.160856 1.367010 0.024699 -0.205411 1.845634 1Cu 4dx2y2 -1.248826 0.118508 0.418232 -0.605737 -0.463352 0.088063 1Cu 4dxy 0.575395 0.051414 0.434201 0.074322 1.298748 0.733947 1Cu 1f0 -0.000979 -0.000691 -0.000018 0.000145 0.000249 -0.000052 1Cu 1f+1 0.000672 -0.001649 0.001091 -0.000147 0.000189 -0.000586 1Cu 1f-1 -0.000443 -0.002194 0.000646 0.000330 0.000584 -0.000727 1Cu 1f+2 -0.000390 0.002046 -0.000967 0.001214 0.000247 0.001010 1Cu 1f-2 -0.001299 -0.000428 -0.000208 0.001522 0.000899 0.000125 1Cu 1f+3 0.001711 -0.000336 0.000266 -0.001255 -0.000639 -0.000688 1Cu 1f-3 -0.000880 -0.001071 -0.000101 0.001201 0.001048 -0.000098 2C 1s -0.003511 -0.004308 -0.010220 0.003588 0.002398 -0.012885 2C 2s -0.006577 -0.009771 -0.022324 0.007926 0.005217 -0.028393 2C 3s -0.014752 0.021746 0.017461 -0.007812 -0.001755 0.025622 2C 4s 0.209035 0.057780 0.308531 -0.114848 -0.069072 0.366997 2C 5s -0.233647 -3.585560 -2.313876 1.768089 -0.158422 -3.022504 2C 1pz 0.005059 -0.008383 0.052421 -0.024503 0.000882 0.064215 2C 1px 0.017670 -0.005401 0.016784 0.008174 0.009860 -0.000598 2C 1py -0.006875 0.015177 0.046848 0.003088 0.007739 0.032367 2C 2pz -0.014294 -0.089165 0.030486 -0.006099 -0.012851 0.033315 2C 2px 0.004193 -0.017607 0.030747 0.031436 0.081968 0.003057 2C 2py -0.010779 -0.053281 0.018290 -0.031220 0.027819 -0.011293 2C 3pz -0.200178 -0.911071 0.019614 0.945927 0.230676 -0.798836 2C 3px -0.019982 -0.431562 -0.704570 0.212069 -0.819534 0.815510 2C 3py 0.633251 -0.411381 -0.901526 -0.256211 -0.114075 -0.649732 2C 1dz2 0.002866 -0.003151 -0.001682 -0.001150 -0.004720 0.004940 2C 1dxz -0.003404 -0.001961 0.008548 0.001019 0.005254 -0.001110 2C 1dyz 0.000239 0.001155 -0.001563 -0.001260 -0.000571 -0.002340 2C 1dx2y2 0.004470 0.001620 -0.001195 -0.002566 0.001115 -0.003338 2C 1dxy -0.000790 0.001188 0.000264 -0.004875 0.004653 -0.003448 2C 2dz2 0.027035 -0.014368 -0.054070 -0.028948 -0.018078 -0.033559 2C 2dxz 0.028190 -0.009024 -0.013426 -0.014583 0.030847 -0.045928 2C 2dyz -0.042098 0.005571 -0.024086 0.030391 0.003050 -0.028215 2C 2dx2y2 0.003480 -0.005327 0.024470 -0.003459 0.003571 0.031337 2C 2dxy -0.005975 0.004093 0.031375 0.032417 0.017521 -0.016067 2C 1f0 0.000894 -0.001178 -0.002022 -0.003078 -0.000532 0.000986 2C 1f+1 -0.001389 -0.000097 0.001186 0.003769 0.000623 -0.001757 2C 1f-1 0.002286 0.001065 -0.000433 -0.001237 -0.000964 -0.001121 2C 1f+2 0.004531 -0.001251 -0.000164 -0.002550 -0.000258 -0.000879 2C 1f-2 0.002677 -0.000532 0.001404 -0.001463 0.000200 0.002499 2C 1f+3 -0.001646 0.000439 -0.003754 -0.001782 0.001737 -0.002227 2C 1f-3 -0.002655 -0.000013 0.002853 0.003236 -0.000717 0.003563 3C 1s 0.002628 -0.003557 0.011620 -0.003384 0.004203 0.013120 3C 2s 0.005833 -0.006997 0.025409 -0.007519 0.008582 0.028982 3C 3s -0.011653 -0.008440 -0.022627 0.011530 0.012020 -0.029547 3C 4s -0.026694 0.184039 -0.331104 0.086909 -0.222345 -0.356547 3C 5s 1.195533 -0.826323 2.752095 -3.547522 0.668574 3.361467 3C 1pz -0.011546 -0.013255 -0.045746 0.006605 0.007122 -0.027845 3C 1px 0.010997 -0.000736 -0.016636 0.010246 -0.010456 -0.035562 3C 1py -0.002306 -0.017406 0.053151 0.017506 -0.004018 0.061128 3C 2pz 0.022086 0.007768 -0.025127 -0.053952 0.022868 0.039163 3C 2px 0.031614 0.013601 0.054605 -0.024246 -0.034771 -0.053948 3C 2py -0.070743 0.019276 0.023171 0.060391 -0.013745 0.022126 3C 3pz 0.043263 0.761439 0.881719 -0.465232 -0.221422 0.656078 3C 3px 0.403404 -0.069698 -0.198113 0.421024 1.238693 0.950460 3C 3py -0.085466 0.599971 -0.417435 1.227040 0.208695 -0.478761 3C 1dz2 0.000250 -0.005348 -0.002479 -0.000134 0.000935 0.000108 3C 1dxz -0.001752 -0.003609 0.000740 -0.002131 -0.002874 -0.003034 3C 1dyz -0.001708 -0.001450 -0.000625 -0.004051 -0.003547 -0.004130 3C 1dx2y2 -0.004885 0.002617 0.006055 0.000422 -0.002208 0.001981 3C 1dxy 0.002753 -0.002115 -0.004409 0.004967 0.008488 0.003179 3C 2dz2 -0.016731 -0.016389 -0.006352 0.001469 0.020745 -0.000812 3C 2dxz -0.000725 0.002446 0.033006 -0.009111 -0.019213 0.023455 3C 2dyz 0.000172 0.057380 -0.007006 -0.013182 -0.006814 -0.028032 3C 2dx2y2 -0.018090 -0.047753 -0.046219 -0.008771 -0.027149 -0.066477 3C 2dxy 0.005175 0.002880 -0.048449 0.011739 0.030317 -0.011303 3C 1f0 0.000545 -0.003435 -0.002167 -0.001243 -0.000900 -0.001349 3C 1f+1 -0.001179 -0.004172 -0.004008 -0.000092 -0.001442 -0.004245 3C 1f-1 0.000585 0.004111 -0.000120 -0.000765 -0.000364 -0.000916 3C 1f+2 0.000328 -0.003277 0.001501 -0.000546 0.001868 0.000855 3C 1f-2 0.000756 0.004105 -0.000829 -0.001123 0.000651 0.000166 3C 1f+3 0.000546 -0.000463 -0.000428 -0.000567 -0.003296 -0.000180 3C 1f-3 -0.001369 0.002812 -0.000858 -0.001618 -0.001303 -0.001675 4C 1s -0.002964 0.000410 0.014390 -0.014815 0.001239 0.009452 4C 2s -0.006444 -0.000875 0.032680 -0.032416 0.002225 0.021483 4C 3s 0.020844 0.094476 -0.043120 0.049206 0.014493 -0.005342 4C 4s -0.099089 -0.717707 -0.234493 0.310815 -0.165937 -0.282363 4C 5s -0.307304 2.106563 -0.724216 -1.211762 0.463534 -1.116369 4C 1pz -0.009889 0.028288 0.016688 0.051680 0.012761 0.004584 4C 1px 0.016702 0.010295 -0.015572 0.050467 0.006269 0.059104 4C 1py 0.024044 -0.033079 -0.016936 -0.029654 -0.005945 0.037111 4C 2pz -0.059914 -0.020832 -0.129521 0.131423 -0.071751 -0.036642 4C 2px -0.209209 0.042298 0.191549 0.012119 0.279830 -0.180146 4C 2py 0.062723 -0.150426 -0.029924 -0.203345 0.024496 -0.042693 4C 3pz 0.896984 -2.423712 -2.106148 0.725504 -0.529257 -1.646117 4C 3px -0.487481 -0.253640 1.306013 -0.375146 1.514569 -2.175014 4C 3py -0.569169 -1.199257 -0.434567 1.338218 0.341698 -1.746442 4C 1dz2 -0.005929 0.002037 0.001364 -0.000420 0.003925 0.000439 4C 1dxz -0.000945 0.001714 -0.008410 0.001329 -0.003497 -0.003630 4C 1dyz 0.002138 -0.004786 0.011202 -0.000247 -0.001063 0.012217 4C 1dx2y2 -0.000378 0.000629 0.006707 -0.000021 -0.001720 0.004717 4C 1dxy 0.001362 -0.000848 0.004518 -0.001251 -0.006224 0.005747 4C 2dz2 0.022975 0.043264 -0.009226 0.042735 -0.043184 0.073558 4C 2dxz -0.052093 0.063590 0.072951 0.000364 0.072164 -0.013492 4C 2dyz 0.045399 -0.001250 0.024266 -0.022729 -0.004494 0.030982 4C 2dx2y2 -0.037623 -0.072527 -0.028269 -0.001775 0.005584 -0.065977 4C 2dxy -0.037354 -0.034238 0.039965 -0.031518 0.033157 -0.073548 4C 1f0 -0.002458 0.002364 0.000416 0.003138 0.000613 0.001419 4C 1f+1 -0.002585 0.004374 0.000436 -0.000826 0.002793 0.002939 4C 1f-1 0.000292 -0.003765 -0.003469 0.002963 -0.001753 0.000324 4C 1f+2 -0.000453 -0.001234 -0.001743 0.001679 -0.003365 -0.001062 4C 1f-2 -0.002471 -0.000499 0.003649 0.001109 0.002408 -0.003823 4C 1f+3 0.000698 -0.002133 -0.001092 0.000181 -0.002799 -0.002314 4C 1f-3 0.003050 0.004676 0.000574 0.000096 -0.001508 0.005480 5C 1s 0.007334 0.003826 -0.015015 0.005170 0.001108 -0.012783 5C 2s 0.017239 0.008269 -0.033898 0.010006 0.001850 -0.028498 5C 3s -0.098477 -0.005371 0.029871 0.043893 0.009296 -0.006905 5C 4s 0.422294 -0.215991 0.365267 -0.544644 -0.136558 0.519830 5C 5s -0.475254 0.327431 0.619732 2.390016 0.480480 0.839908 5C 1pz -0.010178 0.049849 0.017934 -0.058046 -0.008646 -0.024617 5C 1px 0.007356 0.004969 0.001883 -0.013758 0.033321 0.009112 5C 1py 0.027623 0.045772 0.014079 -0.023714 -0.002497 0.023555 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-0.020131 0.008160 0.001877 -0.039692 -0.005546 31O 4s -0.041534 0.020013 -0.105833 -0.110414 0.136081 -0.022700 31O 5s 1.565164 -0.306799 0.499568 0.470075 -1.568744 -0.860579 31O 1pz -0.016813 -0.036198 -0.017184 0.038545 -0.038964 -0.051838 31O 1px -0.041629 0.020655 0.037399 0.040911 0.005296 0.022338 31O 1py 0.031864 -0.011934 0.003187 -0.069151 0.042830 0.043911 31O 2pz 0.022836 -0.044028 -0.006121 0.033426 -0.063124 -0.077190 31O 2px -0.070602 0.017798 0.011032 0.015831 0.039470 0.039964 31O 2py -0.013760 -0.028996 0.007917 -0.040227 0.054346 0.069111 31O 3pz 0.105035 -0.102924 -0.058883 0.162626 -0.275675 -0.496898 31O 3px -0.546058 0.202131 0.176022 0.232806 0.338891 0.639415 31O 3py -0.065398 0.229777 0.017114 -0.424956 0.411526 0.465641 31O 1dz2 0.000639 -0.000048 -0.000357 -0.002117 0.000522 0.000558 31O 1dxz -0.002255 -0.002869 0.000390 -0.000085 0.001239 -0.001439 31O 1dyz 0.000970 0.000175 0.000199 -0.001728 0.000341 0.000031 31O 1dx2y2 0.000774 -0.000731 0.000517 0.000319 0.000422 -0.000497 31O 1dxy 0.000898 -0.000672 0.001020 -0.000243 0.000607 -0.000387 31O 2dz2 -0.007966 -0.006078 -0.003345 -0.006414 0.004655 0.012261 31O 2dxz -0.030938 -0.005860 -0.012737 -0.009756 0.024274 0.023127 31O 2dyz -0.017443 0.008287 0.003873 -0.007711 0.018101 0.016484 31O 2dx2y2 0.002867 -0.007272 -0.001917 0.003692 -0.008761 -0.009236 31O 2dxy 0.030640 -0.010233 0.009573 0.009191 -0.027518 -0.023845 31O 1f0 -0.001391 -0.000122 0.000095 -0.000760 0.001160 0.001252 31O 1f+1 -0.000153 0.000703 -0.000462 0.000324 0.000290 0.000342 31O 1f-1 0.000415 0.000181 0.000151 -0.000018 0.000061 0.001118 31O 1f+2 0.001504 0.000608 0.000727 -0.000589 0.000178 -0.000225 31O 1f-2 0.001904 -0.000846 0.000065 0.000399 -0.002050 -0.002032 31O 1f+3 -0.000795 -0.000560 -0.000235 -0.000127 0.000819 0.000530 31O 1f-3 0.002138 -0.000385 0.000439 -0.000074 -0.000977 -0.001441 32O 1s -0.003000 0.000304 0.000322 -0.001838 0.002776 0.001569 32O 2s -0.007247 0.000598 0.000666 -0.004169 0.007250 0.003354 32O 3s 0.007501 0.001329 0.001139 -0.000438 -0.023110 0.004006 32O 4s 0.000438 -0.014521 -0.008418 0.028817 0.015631 -0.046991 32O 5s 0.449662 0.043560 -0.030116 0.175783 0.009775 -0.049853 32O 1pz -0.018998 -0.003793 0.009608 -0.018107 -0.011565 -0.038173 32O 1px 0.055720 -0.010442 0.000967 0.043512 0.025905 -0.018583 32O 1py 0.012835 0.001996 -0.003072 0.026719 0.093336 -0.013006 32O 2pz -0.011487 -0.007466 -0.015628 -0.016010 -0.020494 -0.054461 32O 2px 0.040675 -0.009532 -0.009654 0.034491 0.039771 -0.023997 32O 2py 0.021862 0.000049 -0.004590 0.050451 0.120782 -0.027680 32O 3pz -0.078762 0.190248 -0.033865 -0.003562 0.058722 -0.114356 32O 3px 0.146930 0.044567 0.011010 0.145443 -0.142768 0.024990 32O 3py 0.206214 0.019273 -0.028232 -0.004703 0.169584 -0.034789 32O 1dz2 -0.000820 -0.000484 0.003507 -0.000380 -0.001423 0.000714 32O 1dxz -0.000843 0.000289 -0.003234 -0.000886 -0.001076 0.002766 32O 1dyz 0.000208 -0.002023 0.004523 0.000006 0.000896 0.002718 32O 1dx2y2 0.000138 0.000267 -0.001331 -0.000542 0.000485 0.001006 32O 1dxy -0.000498 -0.000517 0.001537 -0.000702 -0.001785 0.000493 32O 2dz2 0.007083 0.000250 0.001139 0.006525 0.002933 -0.012096 32O 2dxz 0.001849 -0.000789 -0.001626 -0.003411 0.005867 0.017044 32O 2dyz 0.002002 0.007211 0.001720 0.009563 0.004880 -0.004401 32O 2dx2y2 0.005138 -0.000890 -0.000632 0.004389 0.000674 0.008666 32O 2dxy -0.011673 0.006697 0.001084 -0.016646 -0.013826 0.005194 32O 1f0 0.001087 0.000036 -0.000106 0.000784 0.000686 -0.000901 32O 1f+1 -0.000505 -0.000237 0.000110 -0.000369 -0.000453 0.000000 32O 1f-1 0.002338 0.000127 -0.000144 0.001973 0.001946 -0.001435 32O 1f+2 -0.001015 0.000490 0.000041 -0.000685 -0.000628 0.000629 32O 1f-2 0.001151 -0.000667 -0.000035 0.000915 0.001080 0.000297 32O 1f+3 -0.000571 -0.000076 0.000056 -0.000618 -0.000995 -0.000026 32O 1f-3 -0.001018 0.000028 0.000123 0.000078 -0.001154 -0.000191 33O 1s -0.002745 0.009958 -0.008569 -0.005169 -0.004260 -0.004808 33O 2s -0.007344 0.024786 -0.022091 -0.013478 -0.011367 -0.009676 33O 3s 0.020545 -0.047066 0.050297 0.034503 0.030665 -0.017160 33O 4s -0.034979 -0.019111 -0.031405 -0.037459 -0.060628 0.235615 33O 5s 0.616007 -0.917666 1.385336 0.563435 1.089915 -0.951649 33O 1pz 0.017802 0.075963 0.050806 -0.006468 0.028668 -0.004114 33O 1px 0.023604 0.034148 -0.045380 -0.026456 0.002420 -0.038899 33O 1py 0.004895 0.058094 0.039502 0.026546 0.024147 -0.010588 33O 2pz 0.048777 0.028443 0.076100 0.001745 0.050165 -0.001598 33O 2px -0.004838 0.043748 -0.077760 -0.041820 -0.039589 -0.013910 33O 2py 0.000511 0.033579 0.049158 0.024945 0.030941 -0.007397 33O 3pz -0.061285 0.234946 0.482013 0.044294 0.238280 0.011210 33O 3px -0.023516 0.417283 -0.558036 -0.159113 -0.289590 -0.249644 33O 3py 0.030141 0.283436 0.047973 0.004090 0.031210 -0.002232 33O 1dz2 0.000250 0.001359 0.000008 -0.000823 -0.000741 -0.001761 33O 1dxz 0.001076 0.000013 0.000983 0.000651 -0.000054 0.000587 33O 1dyz 0.001011 0.001823 0.000695 0.000897 -0.000922 -0.001541 33O 1dx2y2 0.001814 -0.000321 0.000320 -0.002116 -0.000901 -0.000581 33O 1dxy -0.001164 0.002170 -0.000485 0.001216 0.000694 0.001572 33O 2dz2 0.005475 -0.005618 -0.000696 -0.005637 0.004987 -0.005616 33O 2dxz -0.001978 0.012386 -0.032982 -0.005706 -0.022286 0.011972 33O 2dyz -0.001150 0.001012 0.005688 0.003057 -0.002358 0.000308 33O 2dx2y2 0.018998 -0.009346 0.017900 -0.000797 0.020265 -0.004321 33O 2dxy -0.004559 0.008868 -0.000229 0.000238 -0.002590 0.009891 33O 1f0 0.000118 0.000924 -0.000689 -0.000174 -0.001116 -0.000376 33O 1f+1 -0.000731 0.000270 -0.001502 0.000083 -0.000932 0.000495 33O 1f-1 -0.000340 0.001261 0.000670 0.000769 -0.000251 0.000270 33O 1f+2 0.000030 -0.001463 0.001697 0.000210 0.001207 -0.000566 33O 1f-2 0.000332 -0.000083 -0.000566 -0.000265 -0.000532 -0.000224 33O 1f+3 0.000924 -0.000811 0.000623 -0.000367 0.000794 -0.000066 33O 1f-3 0.000005 0.000606 -0.000230 -0.000521 -0.000759 0.000437 34O 1s -0.001229 0.001764 0.008900 0.014413 -0.001153 0.002565 34O 2s -0.001796 0.004713 0.022233 0.037097 -0.004531 0.004845 34O 3s -0.015378 -0.014215 -0.040210 -0.087561 0.030616 0.016023 34O 4s 0.110087 0.026821 -0.029571 0.066000 -0.148101 -0.156491 34O 5s -0.422289 -0.192995 -1.073906 -1.846510 1.408618 0.489658 34O 1pz -0.045669 -0.016779 -0.035238 0.027402 0.035156 -0.004080 34O 1px 0.001022 -0.025641 -0.074387 0.000201 0.011797 -0.033248 34O 1py 0.074463 -0.031766 0.028910 -0.024734 -0.033576 -0.024709 34O 2pz -0.030318 -0.022304 -0.037083 0.011090 0.028632 -0.007006 34O 2px -0.014694 -0.017686 -0.110099 -0.065729 0.065390 -0.024278 34O 2py 0.049416 -0.039043 0.034968 0.000908 -0.027000 -0.007023 34O 3pz -0.140031 0.049918 -0.003861 0.295043 0.030978 0.029793 34O 3px 0.161220 -0.131162 -0.711976 -0.341725 0.402960 -0.392519 34O 3py 0.247886 -0.010257 0.124647 -0.201799 -0.223108 -0.019094 34O 1dz2 -0.000031 -0.002886 -0.001085 -0.000630 -0.001073 -0.000538 34O 1dxz 0.001162 0.001146 0.000036 -0.000122 0.000503 -0.000269 34O 1dyz 0.002391 0.000747 0.000250 -0.001334 -0.000172 0.000174 34O 1dx2y2 0.001371 -0.000066 0.000614 0.000719 -0.000507 0.000350 34O 1dxy 0.000735 0.000918 -0.000358 -0.001293 0.000585 -0.001736 34O 2dz2 -0.005867 -0.012820 0.017569 0.010757 -0.018425 -0.007090 34O 2dxz 0.005206 -0.002177 0.006279 0.004199 -0.002377 -0.000249 34O 2dyz 0.004479 0.004539 0.003053 -0.004486 0.003351 0.010131 34O 2dx2y2 0.000120 -0.005208 -0.026438 -0.023258 0.032604 -0.004938 34O 2dxy -0.000596 0.004464 0.008024 0.012583 -0.010408 -0.002623 34O 1f0 0.000684 0.000922 0.000252 -0.000207 -0.000056 -0.000026 34O 1f+1 -0.000561 -0.000322 0.001335 0.001053 -0.001347 0.000123 34O 1f-1 -0.000183 -0.000644 0.000153 -0.000137 0.000559 -0.000398 34O 1f+2 0.000189 -0.000340 -0.000222 -0.000004 -0.000334 0.000361 34O 1f-2 0.000628 0.000506 0.000664 -0.001085 0.000563 0.000387 34O 1f+3 -0.000826 0.000576 0.001627 0.001869 -0.001509 0.000169 34O 1f-3 -0.000190 0.000025 -0.001280 -0.000591 0.001250 -0.000169 35O 1s 0.002719 0.009784 -0.004728 -0.004211 0.004177 0.000596 35O 2s 0.007708 0.024168 -0.010165 -0.010453 0.011252 0.000509 35O 3s -0.027239 -0.042071 -0.004229 0.020622 -0.032786 0.009316 35O 4s 0.073442 -0.044253 0.161889 0.011976 0.062885 -0.082391 35O 5s -0.882900 -0.789357 -0.644983 -0.041193 -1.057870 1.194362 35O 1pz 0.022813 0.076574 -0.032368 -0.001092 -0.021767 0.024701 35O 1px -0.014021 -0.009820 0.033944 0.004217 -0.022295 0.032197 35O 1py -0.026733 0.050740 0.006556 0.020158 -0.034462 0.066865 35O 2pz 0.031650 0.038204 -0.009117 -0.008802 -0.014848 0.030064 35O 2px -0.037879 -0.037972 0.011939 -0.015378 -0.050208 0.064030 35O 2py -0.039946 0.015657 -0.000736 0.027050 -0.047347 0.089029 35O 3pz -0.058526 0.416744 -0.214985 -0.022557 -0.061558 0.159793 35O 3px -0.353723 -0.380162 0.133877 -0.012489 -0.295223 0.804244 35O 3py -0.169675 0.130602 0.006158 -0.136930 -0.201561 0.421199 35O 1dz2 0.001898 0.000907 -0.000493 0.000904 0.000974 0.000148 35O 1dxz 0.000183 -0.000037 -0.000277 0.000181 0.000142 -0.000320 35O 1dyz -0.001362 0.003082 -0.000164 0.000666 -0.000373 0.001128 35O 1dx2y2 -0.000963 0.000894 -0.000783 -0.001558 -0.000573 0.000131 35O 1dxy 0.001008 -0.000346 -0.001053 -0.003495 0.001078 0.001392 35O 2dz2 0.024783 0.010007 0.007850 0.004348 0.008867 -0.024671 35O 2dxz -0.003697 -0.007715 -0.005762 -0.002668 -0.005024 0.001487 35O 2dyz -0.008325 0.005066 0.006315 0.002420 0.002930 0.006681 35O 2dx2y2 -0.014587 -0.010683 -0.008822 -0.015871 -0.019693 0.022906 35O 2dxy -0.015780 -0.014586 -0.011617 -0.018590 -0.018222 0.026813 35O 1f0 -0.000377 0.000012 -0.000116 0.000376 0.000665 -0.000484 35O 1f+1 0.001689 0.001429 0.000255 0.000581 0.000907 -0.001460 35O 1f-1 0.000475 0.000913 -0.000011 0.000028 0.000663 -0.000375 35O 1f+2 0.000084 -0.000798 -0.000816 0.000231 0.000013 0.000178 35O 1f-2 -0.000684 0.001086 0.000080 0.000430 -0.000207 0.001218 35O 1f+3 -0.000365 0.000778 0.000465 0.000739 -0.000110 -0.000396 35O 1f-3 0.001458 0.001229 0.000312 0.000967 0.001358 -0.002225 156 157 158 159 160 161 0.32791 0.33739 0.33792 0.34010 0.36145 0.36660 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000140 0.000341 -0.001717 -0.000075 -0.007156 0.000324 0Cu 2s -0.000191 -0.001069 0.006220 0.000209 0.025786 -0.000334 0Cu 3s 0.001536 0.002697 -0.012116 -0.000640 -0.050755 0.003744 0Cu 4s -0.001430 0.003839 -0.029635 -0.000590 -0.121104 -0.003690 0Cu 5s -0.021041 -0.001479 0.441609 0.025565 1.820473 0.150818 0Cu 6s -0.007254 -0.349092 0.110501 0.144889 0.506862 -0.001936 0Cu 1pz 0.002075 -0.004306 -0.007134 -0.022184 -0.002030 -0.000236 0Cu 1px 0.000896 -0.006908 0.003416 -0.006018 0.010527 -0.009904 0Cu 1py 0.000019 0.020762 -0.006667 -0.005875 0.008350 0.042822 0Cu 2pz -0.006121 0.012659 0.020300 0.061792 0.005912 0.001251 0Cu 2px -0.002543 0.019455 -0.009092 0.016674 -0.030344 0.026907 0Cu 2py 0.000161 -0.057883 0.019355 0.017044 -0.023787 -0.121244 0Cu 3pz -0.000498 -0.000581 0.005164 0.030684 -0.000228 -0.006282 0Cu 3px -0.001103 0.007199 -0.009290 0.009170 -0.003076 0.021538 0Cu 3py -0.002436 -0.027876 0.000766 0.001372 -0.005936 -0.040515 0Cu 1dz2 0.014791 0.000361 0.020319 0.014923 -0.018251 0.008036 0Cu 1dxz -0.043626 0.001697 0.020896 -0.018557 -0.018095 0.006178 0Cu 1dyz -0.015804 -0.011205 -0.016939 -0.001702 0.005756 0.008041 0Cu 1dx2y2 -0.023937 -0.014752 0.016365 -0.003308 0.010037 0.023457 0Cu 1dxy -0.003249 0.036183 0.019214 -0.002104 -0.000589 -0.036492 0Cu 2dz2 0.009309 -0.000944 0.000126 0.014266 -0.000383 -0.001119 0Cu 2dxz -0.020404 0.003518 0.009177 -0.021251 -0.000912 -0.000922 0Cu 2dyz -0.005074 -0.009410 -0.000875 -0.004952 0.002011 0.008592 0Cu 2dx2y2 -0.010861 -0.012150 -0.005953 -0.006460 -0.001365 0.015587 0Cu 2dxy 0.001509 0.030465 0.008260 -0.001575 -0.004589 -0.024512 0Cu 3dz2 -0.012391 0.007446 0.050624 -0.053339 -0.058004 0.029382 0Cu 3dxz -0.005300 -0.020165 0.000722 0.092281 -0.061433 0.026662 0Cu 3dyz -0.013307 0.029879 -0.055820 0.029227 0.007025 -0.038469 0Cu 3dx2y2 -0.004821 0.036987 0.098467 0.036131 0.058315 -0.035398 0Cu 3dxy -0.021719 -0.095708 -0.001416 0.003177 0.035639 0.048498 0Cu 4pz 0.036344 -0.002618 -0.105480 -0.681110 0.081521 0.062166 0Cu 4px 0.032743 -0.147554 0.095125 -0.217677 -0.179469 -0.405902 0Cu 4py 0.064169 0.640787 -0.098497 -0.047114 0.096968 0.961607 0Cu 4dz2 -1.141147 0.071759 -0.585588 0.776424 0.895140 -0.113712 0Cu 4dxz 0.768595 0.037517 -0.576219 -0.717774 0.908351 -0.091343 0Cu 4dyz -2.759535 0.101836 0.624480 1.121896 0.109191 0.216383 0Cu 4dx2y2 -0.109976 -0.088065 -0.939068 -0.039805 -0.895756 -0.320139 0Cu 4dxy -1.006431 0.537369 0.043981 0.465759 -0.276056 -0.502125 0Cu 1f0 -0.000029 -0.000826 0.000429 -0.000081 0.000208 -0.000377 0Cu 1f+1 0.000012 0.000174 -0.000233 0.000851 -0.000197 0.000098 0Cu 1f-1 0.000470 -0.001092 0.000106 0.001424 -0.000041 -0.000538 0Cu 1f+2 -0.000106 -0.000723 -0.000681 -0.001805 -0.000300 -0.000153 0Cu 1f-2 -0.000624 -0.001568 0.000603 0.000298 -0.000354 -0.000180 0Cu 1f+3 0.000054 0.001156 0.000158 0.000628 -0.000515 0.000317 0Cu 1f-3 0.000234 -0.000925 0.000065 0.000254 -0.000209 0.000051 1Cu 1s -0.000154 -0.000179 -0.001746 0.000120 -0.007228 0.000322 1Cu 2s 0.000118 0.000483 0.006299 -0.000349 0.026008 -0.000344 1Cu 3s -0.001839 -0.001543 -0.012365 0.000995 -0.051326 0.003700 1Cu 4s 0.002701 -0.001085 -0.029800 0.001077 -0.121851 -0.003525 1Cu 5s -0.026240 -0.038447 0.438170 -0.022253 1.812176 0.149871 1Cu 6s 0.053595 0.339061 0.135787 -0.164362 0.510507 -0.000241 1Cu 1pz 0.002910 -0.004659 0.006667 -0.022542 0.002165 0.000856 1Cu 1px 0.001257 -0.006500 -0.003945 -0.005911 -0.010652 0.010126 1Cu 1py 0.000496 0.020347 0.008366 -0.006621 -0.008411 -0.042769 1Cu 2pz -0.008578 0.013616 -0.018958 0.062839 -0.006300 -0.003032 1Cu 2px -0.003570 0.018332 0.010594 0.016389 0.030699 -0.027525 1Cu 2py -0.001215 -0.056656 -0.024075 0.019195 0.023957 0.121094 1Cu 3pz -0.000198 0.000190 -0.004982 0.030619 0.000160 0.005945 1Cu 3px -0.001389 0.006489 0.009699 0.008876 0.003176 -0.021842 1Cu 3py -0.002561 -0.028041 -0.003230 0.001631 0.006028 0.040440 1Cu 1dz2 -0.017528 -0.002673 0.019507 -0.014687 -0.018024 0.007779 1Cu 1dxz 0.045385 -0.002769 0.022114 0.017675 -0.018006 0.006481 1Cu 1dyz 0.016897 0.012977 -0.015622 0.002036 0.005935 0.008052 1Cu 1dx2y2 0.023438 0.013409 0.018187 0.003248 0.009838 0.023532 1Cu 1dxy 0.004627 -0.037499 0.016403 0.000779 -0.000696 -0.036189 1Cu 2dz2 -0.010451 0.000624 -0.000297 -0.014065 -0.000288 -0.001235 1Cu 2dxz 0.021146 -0.004027 0.009694 0.020899 -0.000883 -0.000854 1Cu 2dyz 0.005631 0.009742 0.000202 0.005048 0.002031 0.008608 1Cu 2dx2y2 0.011151 0.012661 -0.004529 0.006574 -0.001474 0.015638 1Cu 2dxy -0.000716 -0.030982 0.005779 0.000926 -0.004670 -0.024327 1Cu 3dz2 0.011449 -0.011795 0.050502 0.052829 -0.057861 0.029245 1Cu 3dxz 0.006578 0.020607 0.001604 -0.092864 -0.061593 0.027212 1Cu 3dyz 0.012280 -0.026089 -0.059369 -0.028644 0.007679 -0.038538 1Cu 3dx2y2 0.000461 -0.045222 0.094558 -0.036930 0.058640 -0.035468 1Cu 3dxy 0.020483 0.095322 0.006824 -0.002869 0.035960 0.048251 1Cu 4pz 0.045465 -0.013269 0.101815 -0.684172 -0.078366 -0.051756 1Cu 4px 0.034882 -0.139265 -0.104882 -0.212229 0.173382 0.411888 1Cu 4py 0.069813 0.634684 0.154056 -0.059658 -0.099266 -0.958562 1Cu 4dz2 1.255957 0.022484 -0.561455 -0.796719 0.917623 -0.110921 1Cu 4dxz -0.835506 -0.023855 -0.603500 0.749277 0.924812 -0.099786 1Cu 4dyz 2.888075 -0.098062 0.665257 -1.158425 0.139536 0.215166 1Cu 4dx2y2 0.175906 0.163370 -0.930418 0.040152 -0.916065 -0.318011 1Cu 4dxy 1.019821 -0.513503 0.013595 -0.460337 -0.271839 -0.509665 1Cu 1f0 -0.000030 -0.000792 -0.000500 -0.000061 -0.000208 0.000379 1Cu 1f+1 -0.000041 0.000134 0.000257 0.000868 0.000192 -0.000110 1Cu 1f-1 0.000408 -0.001095 -0.000174 0.001453 0.000040 0.000516 1Cu 1f+2 -0.000068 -0.000749 0.000596 -0.001825 0.000307 0.000177 1Cu 1f-2 -0.000637 -0.001511 -0.000744 0.000323 0.000353 0.000179 1Cu 1f+3 0.000025 0.001148 -0.000053 0.000631 0.000513 -0.000325 1Cu 1f-3 0.000208 -0.000919 -0.000134 0.000265 0.000210 -0.000061 2C 1s -0.006247 0.012387 -0.003463 -0.012772 -0.002316 -0.004578 2C 2s -0.013843 0.027103 -0.005408 -0.028390 -0.005881 -0.009129 2C 3s 0.017779 -0.032207 -0.059295 0.049809 0.031146 -0.017066 2C 4s 0.160135 -0.285962 0.494731 0.206315 -0.093280 0.289967 2C 5s -2.454893 1.630859 -2.926072 -0.017721 -1.219958 -0.938154 2C 1pz 0.027038 -0.053949 -0.028196 0.074434 -0.032706 -0.004011 2C 1px -0.007398 -0.009030 -0.015405 0.014432 -0.012110 0.008778 2C 1py 0.023569 -0.038869 -0.013370 0.072895 0.006105 0.005187 2C 2pz 0.001572 0.038453 -0.025240 -0.003452 -0.154337 -0.012739 2C 2px 0.028471 0.014918 -0.015529 -0.022739 -0.070954 -0.044679 2C 2py -0.012191 0.003173 -0.031596 0.052441 0.001931 -0.007998 2C 3pz -0.467585 0.502447 -0.183903 0.244454 -0.500768 -0.065849 2C 3px -0.722610 0.117335 0.201463 0.581921 -0.058770 0.425284 2C 3py -0.708990 0.211780 -0.417152 -0.798615 -0.363215 0.007100 2C 1dz2 -0.003015 -0.000765 -0.000269 0.001275 0.000557 0.001827 2C 1dxz 0.006556 -0.000213 -0.000740 -0.000368 -0.000644 -0.003098 2C 1dyz -0.000030 0.000051 0.000315 -0.001247 0.001027 -0.000359 2C 1dx2y2 -0.001049 -0.000838 -0.001099 -0.003170 0.000645 -0.000859 2C 1dxy 0.004777 -0.000254 -0.000860 -0.004502 0.000515 -0.001482 2C 2dz2 -0.035970 0.026213 -0.005120 -0.097503 0.010907 0.020258 2C 2dxz -0.008919 0.009216 -0.018714 -0.069590 -0.001294 -0.048990 2C 2dyz -0.004240 0.083636 0.049448 -0.057420 -0.014662 -0.001534 2C 2dx2y2 0.021299 -0.048884 -0.003792 0.034810 0.012777 -0.002216 2C 2dxy 0.011367 0.004855 0.013013 0.002348 -0.005664 -0.037624 2C 1f0 -0.000028 -0.001036 -0.001393 -0.003471 0.000756 0.002116 2C 1f+1 0.000308 0.002995 0.000771 -0.002580 -0.001868 -0.002271 2C 1f-1 -0.001782 0.001387 0.004564 -0.005155 0.000311 0.001762 2C 1f+2 -0.001894 -0.005283 -0.005770 0.001469 0.002876 -0.001318 2C 1f-2 0.000260 -0.003086 0.002289 0.000288 -0.000131 0.000207 2C 1f+3 -0.000090 0.003349 -0.001520 -0.004984 0.000419 -0.002775 2C 1f-3 0.001810 0.000937 0.004602 0.003762 -0.002939 0.002241 3C 1s -0.005982 -0.014570 0.002841 -0.010844 -0.003069 -0.001871 3C 2s -0.013798 -0.032349 0.004470 -0.023654 -0.005422 -0.005469 3C 3s 0.033237 0.054510 0.046806 0.028369 -0.035395 0.052510 3C 4s 0.041612 0.254663 -0.398279 0.246810 0.346740 -0.249925 3C 5s -1.289830 -0.651167 1.671614 -1.163599 -2.728146 1.229145 3C 1pz 0.016094 0.070356 0.006975 0.030491 -0.008886 0.007738 3C 1px 0.025516 0.036519 0.006070 0.019724 -0.009182 0.018930 3C 1py -0.031696 -0.081352 -0.010529 -0.046425 0.066316 -0.026686 3C 2pz 0.023308 0.046721 0.022217 -0.013655 -0.007445 -0.078894 3C 2px -0.017273 0.019835 -0.009708 0.023738 0.017792 0.213036 3C 2py 0.015910 0.001588 0.016267 0.044509 0.177783 0.049858 3C 3pz -0.449309 -0.881177 0.265366 0.044615 -0.382798 0.011269 3C 3px 0.441189 -0.510517 -0.044566 -0.407009 -0.133782 0.012445 3C 3py 0.696724 -0.256949 0.084767 0.328442 0.280016 0.046620 3C 1dz2 0.002663 0.002217 -0.000602 -0.002394 -0.000969 -0.004307 3C 1dxz -0.003976 0.003304 -0.001220 0.000694 0.000715 0.004825 3C 1dyz -0.003836 0.002716 -0.000104 0.001376 -0.001614 0.002407 3C 1dx2y2 -0.003952 -0.001550 0.000054 0.001336 0.001380 0.002742 3C 1dxy 0.005367 -0.001066 -0.000445 -0.002306 -0.000489 -0.002257 3C 2dz2 0.002938 0.025308 -0.012050 -0.022796 -0.007277 0.007703 3C 2dxz -0.012218 -0.042156 -0.000560 -0.039241 0.002351 -0.016077 3C 2dyz 0.029013 0.039373 0.037772 0.075200 -0.026910 0.059397 3C 2dx2y2 0.018264 0.118429 -0.009563 0.027366 -0.012242 0.030863 3C 2dxy 0.038967 0.057178 0.011119 0.030339 -0.017614 -0.025990 3C 1f0 0.001209 0.004851 0.000529 -0.000322 -0.003704 -0.001938 3C 1f+1 -0.000996 0.006218 -0.005429 0.000342 0.001394 0.000612 3C 1f-1 0.000166 -0.000126 0.002249 0.005067 0.001068 0.003634 3C 1f+2 0.000292 0.001731 0.002796 -0.001312 -0.004407 0.005403 3C 1f-2 0.003068 0.002274 0.004272 0.004592 -0.001739 0.000137 3C 1f+3 0.000032 -0.002996 -0.001566 -0.001994 0.001455 -0.006583 3C 1f-3 0.001808 0.003796 0.000635 0.003188 0.000691 0.002161 4C 1s 0.017891 -0.024641 -0.001531 0.027330 0.023557 -0.001972 4C 2s 0.039658 -0.055637 -0.004207 0.062513 0.051353 -0.003334 4C 3s -0.051910 0.079070 0.073320 -0.116721 -0.022119 -0.043960 4C 4s -0.378549 0.623278 -0.447989 -0.468481 -0.972430 0.376920 4C 5s 1.414102 -0.372930 0.690604 -0.589595 0.238943 0.033015 4C 1pz -0.002002 0.040961 0.020777 0.000756 -0.103251 0.039015 4C 1px 0.009625 0.011571 0.051508 0.010017 -0.045402 -0.077055 4C 1py -0.048881 -0.010869 -0.078437 -0.039702 -0.048007 -0.028402 4C 2pz -0.073080 0.249708 0.123752 -0.127003 -0.257498 0.137649 4C 2px 0.291129 0.062411 0.036899 -0.122049 -0.101468 -0.131027 4C 2py -0.068779 0.022765 -0.262380 -0.291972 -0.077114 -0.035539 4C 3pz -2.209598 0.409796 -1.330571 0.308203 -1.227905 -0.151335 4C 3px 1.677009 -0.041923 -0.906223 -1.032287 -0.008319 0.029206 4C 3py -0.267165 0.781353 -0.143377 0.740288 -1.056105 0.112667 4C 1dz2 0.001689 0.005660 0.002380 0.000017 -0.009723 -0.004074 4C 1dxz -0.005418 0.008179 0.001026 -0.006652 -0.008222 0.006991 4C 1dyz 0.003672 -0.006704 -0.004349 0.006683 -0.004142 0.000988 4C 1dx2y2 0.003237 -0.007959 0.003855 0.016246 0.012966 0.003496 4C 1dxy -0.002731 -0.005690 -0.001705 0.011239 0.005132 0.006624 4C 2dz2 -0.016618 -0.076943 -0.004704 0.084837 0.028494 -0.014367 4C 2dxz 0.059329 -0.038501 -0.024521 0.001201 0.008710 -0.000475 4C 2dyz 0.010706 -0.081922 -0.028497 0.112681 0.041041 0.017772 4C 2dx2y2 -0.003979 0.025185 -0.048397 -0.013361 0.007218 0.024630 4C 2dxy 0.051408 -0.016259 -0.041428 0.008307 0.018388 0.014310 4C 1f0 0.000295 0.000433 0.004916 0.000285 -0.001878 -0.003757 4C 1f+1 0.001911 -0.001495 0.004763 -0.002353 -0.000110 -0.001723 4C 1f-1 -0.003860 0.004396 0.003580 -0.002392 -0.003456 -0.000659 4C 1f+2 -0.002130 0.001282 -0.002312 0.004733 0.000700 0.005425 4C 1f-2 0.004067 0.003475 -0.000354 -0.001260 -0.001108 0.001842 4C 1f+3 -0.002679 -0.000828 0.000201 -0.001137 0.000078 0.002984 4C 1f-3 -0.000320 0.000035 0.003622 0.001497 0.001311 -0.003590 5C 1s 0.018358 0.031534 0.009703 0.020471 0.016994 0.003905 5C 2s 0.040896 0.071834 0.020928 0.046399 0.036828 0.009639 5C 3s -0.062484 -0.133431 0.004304 -0.069684 -0.001445 -0.069276 5C 4s -0.370707 -0.511216 -0.475920 -0.523215 -0.828373 0.274400 5C 5s 0.901146 -0.144751 -0.443814 0.095729 0.717441 -0.447627 5C 1pz 0.020843 -0.050328 0.060499 0.011100 -0.094433 -0.015623 5C 1px 0.000375 -0.013777 -0.004383 0.000738 -0.024655 0.167712 5C 1py 0.038565 -0.008861 0.064985 0.035421 0.097427 0.032400 5C 2pz 0.134169 -0.291166 0.149899 -0.034293 -0.158921 0.023705 5C 2px -0.311753 -0.072904 -0.050505 0.055729 -0.061658 0.199657 5C 2py 0.064965 0.136101 0.278762 0.255435 0.116400 0.086573 5C 3pz 0.008019 0.611985 -0.488436 -0.883085 -0.522840 0.326222 5C 3px -2.534472 0.576482 0.170314 0.582146 -0.715723 -1.112027 5C 3py 0.302768 0.480636 -0.667536 0.241057 1.353970 -0.635704 5C 1dz2 -0.006407 -0.013025 0.002681 -0.001350 -0.005490 0.005529 5C 1dxz 0.001236 -0.009825 0.000840 -0.005375 -0.011622 -0.008766 5C 1dyz -0.001037 -0.011502 -0.001454 -0.009851 0.002822 -0.009635 5C 1dx2y2 0.004179 0.008628 0.004556 0.010035 0.012034 -0.006814 5C 1dxy -0.002662 0.001121 0.001279 0.003806 0.008932 0.011982 5C 2dz2 0.013918 -0.040942 -0.023399 -0.031596 -0.013326 -0.005255 5C 2dxz -0.028213 0.030144 0.015439 0.036754 -0.021881 -0.014153 5C 2dyz -0.062717 -0.102624 -0.007416 -0.060667 -0.015537 -0.079839 5C 2dx2y2 -0.065014 -0.053210 -0.038722 -0.058212 0.019836 -0.048104 5C 2dxy 0.033233 -0.065113 -0.013057 -0.067290 0.020789 0.036331 5C 1f0 0.000080 0.002919 0.002401 0.002726 -0.000551 0.001683 5C 1f+1 0.002917 0.000491 0.004247 -0.000980 -0.001553 -0.001838 5C 1f-1 -0.002765 0.002755 -0.001697 -0.001455 0.000050 -0.001920 5C 1f+2 0.002396 0.001068 0.001845 0.004434 0.000441 -0.000627 5C 1f-2 0.005511 0.002773 -0.001870 -0.001125 0.001416 0.004921 5C 1f+3 0.000562 -0.002131 0.000395 -0.001666 -0.001189 -0.007159 5C 1f-3 -0.003391 0.002229 -0.001189 -0.000470 0.000334 0.000850 6C 1s -0.019368 -0.032480 0.006249 -0.020423 0.016965 0.003983 6C 2s -0.043133 -0.073876 0.013073 -0.046285 0.036761 0.009823 6C 3s 0.060751 0.132029 0.019362 0.069850 -0.001068 -0.069833 6C 4s 0.425562 0.561574 -0.423670 0.519663 -0.829775 0.274028 6C 5s -0.831878 0.205812 -0.469853 -0.098161 0.713888 -0.439498 6C 1pz 0.024027 -0.044415 -0.063055 0.011582 0.094259 0.016354 6C 1px 0.001119 -0.013439 0.003421 -0.001790 0.025753 -0.167720 6C 1py 0.038312 -0.004255 -0.064045 0.036147 -0.097281 -0.032926 6C 2pz 0.133455 -0.280555 -0.167272 -0.031942 0.160293 -0.023635 6C 2px -0.315063 -0.070879 0.038023 0.052968 0.058089 -0.199552 6C 2py 0.081239 0.162984 -0.262086 0.255666 -0.117398 -0.087532 6C 3pz -0.099757 0.524218 0.506576 -0.876423 0.522518 -0.311954 6C 3px -2.580565 0.586591 -0.175376 0.614485 0.716185 1.124136 6C 3py 0.444615 0.500181 0.734756 0.215151 -1.351561 0.624555 6C 1dz2 0.006408 0.012833 0.004055 0.001424 -0.005606 0.005459 6C 1dxz -0.001136 0.009767 0.001732 0.005243 -0.011481 -0.008896 6C 1dyz 0.001794 0.011973 -0.000275 0.009683 0.002919 -0.009687 6C 1dx2y2 -0.004436 -0.008972 0.003573 -0.010166 0.012156 -0.006643 6C 1dxy 0.002810 -0.001328 0.001196 -0.003777 0.008785 0.012084 6C 2dz2 -0.016677 0.041839 -0.020051 0.032808 -0.013640 -0.005584 6C 2dxz 0.023676 -0.033386 0.013716 -0.036415 -0.021653 -0.013845 6C 2dyz 0.062743 0.102278 0.004665 0.060157 -0.014785 -0.080226 6C 2dx2y2 0.073209 0.057464 -0.031926 0.056601 0.020480 -0.048561 6C 2dxy -0.028322 0.069230 -0.007974 0.066890 0.019947 0.036214 6C 1f0 0.000648 0.003315 -0.002191 0.002604 0.000487 -0.001670 6C 1f+1 0.003420 0.000882 -0.004164 -0.000977 0.001617 0.001880 6C 1f-1 -0.002823 0.002628 0.001805 -0.001453 -0.000056 0.001921 6C 1f+2 0.002483 0.001223 -0.001550 0.004464 -0.000366 0.000598 6C 1f-2 0.005241 0.002432 0.002336 -0.001085 -0.001328 -0.004943 6C 1f+3 0.000994 -0.002029 -0.000656 -0.001700 0.001233 0.007192 6C 1f-3 -0.003810 0.002001 0.001376 -0.000374 -0.000298 -0.000851 7C 1s -0.017458 0.024922 -0.000437 -0.027209 0.023573 -0.001871 7C 2s -0.038640 0.056341 -0.001727 -0.062248 0.051384 -0.003088 7C 3s 0.050023 -0.084930 0.070374 0.115210 -0.021771 -0.044581 7C 4s 0.381490 -0.591906 -0.483778 0.472145 -0.975192 0.376220 7C 5s -1.507512 0.294595 0.634364 0.618451 0.245097 -0.035574 7C 1pz -0.000659 0.041594 -0.017127 0.000635 0.102860 -0.039003 7C 1px 0.006249 0.015739 -0.049552 0.012345 0.047202 0.076959 7C 1py -0.052777 -0.017933 0.075050 -0.040147 0.048461 0.030114 7C 2pz -0.074577 0.258734 -0.101609 -0.123688 0.256537 -0.136757 7C 2px 0.306966 0.071562 -0.029016 -0.124699 0.103145 0.127906 7C 2py -0.074241 0.002577 0.257972 -0.295575 0.076949 0.039130 7C 3pz -2.117202 0.356544 1.272378 0.298662 1.229771 0.123974 7C 3px 1.841394 -0.059764 0.904848 -1.130121 0.032867 -0.035359 7C 3py -0.120853 0.820374 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33O 1px 0.019109 -0.038016 0.005076 0.064518 -0.103810 0.031608 33O 1py -0.023546 -0.024478 -0.049692 -0.055115 0.004043 -0.012273 33O 2pz -0.071195 0.096911 0.019304 -0.077501 0.039164 -0.028825 33O 2px 0.045478 -0.039672 0.002934 0.049128 -0.083302 0.043865 33O 2py -0.030358 -0.024561 -0.020694 -0.063279 0.010915 -0.006085 33O 3pz -0.614267 0.319763 0.114497 -0.077482 0.316021 0.087654 33O 3px 0.442877 -0.333476 -0.125551 0.162503 -0.565494 0.229751 33O 3py -0.122663 0.029491 -0.286684 -0.078566 0.035911 0.003025 33O 1dz2 0.000091 0.001378 0.000893 -0.000311 0.002292 0.003204 33O 1dxz -0.003391 0.002835 0.001626 -0.002480 0.002503 -0.001486 33O 1dyz -0.000340 0.000147 -0.001500 -0.002890 0.001732 0.001748 33O 1dx2y2 0.001250 -0.002149 0.000215 0.001534 -0.004710 0.001096 33O 1dxy -0.000369 0.001878 -0.001011 0.000750 -0.001481 -0.000386 33O 2dz2 0.001940 0.007641 0.000466 -0.001355 0.012450 0.009967 33O 2dxz 0.024174 -0.003773 -0.003732 -0.007806 -0.004596 0.003807 33O 2dyz 0.006800 -0.002781 0.004216 -0.004922 0.008327 -0.000789 33O 2dx2y2 -0.012976 0.002455 -0.002629 0.005589 -0.005511 -0.002289 33O 2dxy -0.000787 -0.001103 0.004506 0.002472 -0.008057 -0.001162 33O 1f0 0.000265 0.000430 0.000246 -0.000869 0.000164 0.000130 33O 1f+1 0.001238 -0.001513 -0.000364 0.000458 -0.001526 0.000374 33O 1f-1 -0.000511 0.000992 -0.000427 -0.001646 -0.000114 0.000552 33O 1f+2 -0.001013 -0.000252 0.000351 0.000822 0.000644 -0.001291 33O 1f-2 0.000162 -0.000328 -0.000275 0.000863 -0.001121 -0.000155 33O 1f+3 -0.000312 -0.000015 0.000415 0.000253 -0.000514 -0.000050 33O 1f-3 0.000518 0.000110 -0.000284 0.000026 -0.000580 0.000334 34O 1s 0.007182 0.004568 -0.002561 0.003400 -0.006381 0.012000 34O 2s 0.017307 0.011427 -0.005726 0.009230 -0.015286 0.028120 34O 3s -0.019297 -0.020180 -0.000470 -0.028505 0.019784 -0.025960 34O 4s -0.099626 -0.036673 0.061694 0.048936 0.064441 -0.196513 34O 5s -0.423979 -0.135500 0.055044 -0.488923 0.241009 0.300226 34O 1pz -0.007324 -0.046909 0.019729 0.039205 -0.037530 0.031949 34O 1px -0.058226 -0.107043 0.024362 -0.049320 0.086533 -0.039498 34O 1py 0.044035 0.040265 0.028925 0.039639 -0.006191 0.003092 34O 2pz -0.000132 -0.054986 -0.000313 0.036962 -0.020805 0.018346 34O 2px -0.085517 -0.105342 0.027389 -0.051864 0.067207 -0.052586 34O 2py 0.040021 0.050970 0.009698 0.052489 -0.015905 0.017366 34O 3pz -0.075067 -0.081568 0.173071 0.082496 -0.174642 0.289277 34O 3px -0.861548 -0.374026 0.264005 -0.140948 0.545845 0.032883 34O 3py 0.434044 0.092874 0.134973 -0.043188 -0.013285 -0.259510 34O 1dz2 -0.001440 -0.000927 0.002832 -0.000987 0.001161 -0.001028 34O 1dxz 0.000040 -0.002359 0.000077 0.000790 0.003662 0.001502 34O 1dyz 0.000682 0.002324 -0.000190 0.000835 0.000394 -0.003809 34O 1dx2y2 0.003572 0.003292 -0.001088 0.002979 -0.004311 0.000943 34O 1dxy -0.001490 -0.000686 -0.000450 0.001222 -0.002890 -0.004354 34O 2dz2 0.015712 -0.000730 -0.008481 -0.000153 -0.001681 -0.003864 34O 2dxz 0.008257 -0.003775 0.001740 -0.001795 0.009610 0.011772 34O 2dyz -0.008384 0.002199 0.001496 -0.000433 -0.003205 -0.003226 34O 2dx2y2 -0.026072 0.001787 0.000664 0.009163 -0.002135 0.010132 34O 2dxy 0.005250 0.000268 -0.002492 0.005295 -0.014808 -0.013728 34O 1f0 0.000150 0.001053 0.000162 0.000350 -0.000168 -0.000700 34O 1f+1 0.001427 0.000435 -0.000163 -0.000015 -0.000762 0.000161 34O 1f-1 -0.000331 -0.000353 0.000144 0.000067 0.000548 0.000254 34O 1f+2 0.000519 -0.000087 0.000039 0.000076 0.001143 -0.000243 34O 1f-2 -0.000104 0.001396 0.000142 0.000725 0.000263 -0.000887 34O 1f+3 0.000631 -0.001003 -0.001011 -0.000929 -0.000037 0.000617 34O 1f-3 -0.001542 -0.000985 0.000757 -0.001014 0.001412 -0.000001 35O 1s 0.002913 -0.005294 0.001250 0.004567 -0.009607 -0.007519 35O 2s 0.007686 -0.013716 0.003003 0.011280 -0.022469 -0.018392 35O 3s -0.024147 0.032121 -0.006407 -0.015986 0.019000 0.031198 35O 4s 0.043876 -0.013867 -0.029349 -0.054168 0.164380 0.064563 35O 5s -0.093014 0.550733 0.535596 -0.295066 0.026885 -0.034214 35O 1pz 0.023053 0.039172 0.038978 -0.049707 -0.031359 0.006442 35O 1px 0.009447 0.081680 0.020727 -0.091293 0.107415 0.038443 35O 1py 0.003788 0.004566 -0.025596 -0.096251 0.046381 -0.002865 35O 2pz -0.000693 0.048582 0.045905 -0.055732 -0.010743 0.012298 35O 2px 0.012340 0.090714 0.033387 -0.094001 0.094154 0.031730 35O 2py -0.003919 0.008029 0.007496 -0.098689 0.046279 -0.009869 35O 3pz 0.473195 0.053613 0.060933 -0.284294 -0.119891 -0.088205 35O 3px 0.571755 0.373190 0.458060 -0.668475 0.576353 -0.005957 35O 3py 0.424506 0.153321 -0.043736 -0.496821 0.242357 -0.084978 35O 1dz2 -0.000690 0.002446 0.001864 -0.002818 0.002132 -0.001010 35O 1dxz -0.000010 0.000525 0.001948 0.000755 0.002107 -0.002069 35O 1dyz -0.000286 0.001324 -0.000682 -0.001886 0.000893 -0.002351 35O 1dx2y2 0.001833 -0.000833 -0.000701 0.003129 -0.004848 0.000351 35O 1dxy 0.000564 -0.002736 0.000872 0.000266 -0.002558 -0.001379 35O 2dz2 -0.020516 0.002203 -0.012701 0.010320 0.000938 -0.002400 35O 2dxz 0.003864 0.006302 0.005973 -0.002477 0.009497 -0.009924 35O 2dyz -0.005087 -0.000843 0.006618 0.000091 0.006138 -0.002249 35O 2dx2y2 0.026045 0.003699 0.011705 -0.010405 -0.007071 -0.005239 35O 2dxy 0.021004 0.003150 0.013426 -0.012550 0.004943 -0.009652 35O 1f0 -0.000178 -0.001051 -0.000415 0.000854 -0.000912 0.000345 35O 1f+1 -0.001249 0.000164 -0.000637 0.000040 -0.000394 0.000576 35O 1f-1 -0.000212 0.000620 -0.000578 -0.000582 -0.001000 0.000042 35O 1f+2 0.000352 0.000025 0.000317 0.000073 0.001105 0.000503 35O 1f-2 0.000068 0.001193 0.000021 -0.001920 0.000904 -0.000025 35O 1f+3 -0.001029 0.000145 0.000268 -0.000551 0.000519 -0.000004 35O 1f-3 -0.001636 -0.000484 -0.001661 0.001724 -0.000754 0.000249 162 163 164 165 166 167 0.37672 0.38109 0.38397 0.38727 0.38986 0.39587 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000385 0.005303 -0.000613 0.002220 0.000255 -0.001537 0Cu 2s -0.001298 -0.019198 0.002556 -0.007426 -0.000503 0.006626 0Cu 3s 0.002882 0.037474 -0.003709 0.016718 0.002509 -0.009066 0Cu 4s 0.005393 0.090545 -0.011617 0.029392 -0.001309 -0.040525 0Cu 5s -0.107762 -0.247029 0.323704 0.684022 0.266915 0.639021 0Cu 6s 0.007413 -0.999363 -0.358818 -0.354594 0.211617 1.085773 0Cu 1pz 0.033120 0.004250 -0.000920 0.002536 -0.018506 0.013309 0Cu 1px 0.009700 0.000317 0.011481 -0.004999 -0.010379 -0.003587 0Cu 1py 0.002514 0.014671 -0.002153 -0.020476 0.008085 0.006355 0Cu 2pz -0.093267 -0.011423 0.003284 -0.007391 0.053601 -0.039363 0Cu 2px -0.027180 -0.003420 -0.034594 0.014375 0.030475 0.012290 0Cu 2py -0.007458 -0.042637 0.005710 0.058682 -0.023395 -0.018649 0Cu 3pz -0.038162 -0.010886 -0.006629 0.000304 0.005244 0.004710 0Cu 3px -0.012755 0.026890 0.011821 0.001328 -0.001869 -0.020374 0Cu 3py 0.001401 -0.001916 0.006456 0.012466 -0.003002 0.000693 0Cu 1dz2 0.012632 0.008537 0.005202 -0.005132 -0.003242 -0.006901 0Cu 1dxz -0.017232 -0.005554 0.003953 -0.006317 -0.003929 -0.008333 0Cu 1dyz -0.001033 0.002431 -0.001689 -0.005946 0.000291 -0.005339 0Cu 1dx2y2 -0.003158 0.014494 -0.006392 0.009203 0.002115 -0.003329 0Cu 1dxy -0.006864 -0.024540 -0.000449 0.016191 0.002263 0.021537 0Cu 2dz2 0.008546 -0.000928 0.000916 -0.001534 -0.003415 0.001542 0Cu 2dxz -0.014511 -0.008974 -0.001058 -0.001870 0.003253 -0.002574 0Cu 2dyz -0.000618 0.003732 -0.000666 -0.002865 0.001704 -0.002960 0Cu 2dx2y2 -0.002823 0.012124 -0.001665 0.001286 0.002381 -0.004151 0Cu 2dxy -0.005153 -0.014632 0.000992 0.008399 0.000086 0.007175 0Cu 3dz2 -0.022716 0.025935 -0.000377 -0.000626 0.018660 -0.023148 0Cu 3dxz 0.050490 0.036193 0.008047 0.002080 -0.033166 0.006334 0Cu 3dyz -0.001076 -0.019670 -0.004818 0.000966 -0.010022 0.004270 0Cu 3dx2y2 0.009470 -0.034792 0.007752 0.006354 -0.017198 0.002998 0Cu 3dxy 0.010967 0.029687 -0.003438 -0.009172 0.005662 0.014805 0Cu 4pz 0.897756 0.224887 0.102635 0.095207 -0.208281 0.106375 0Cu 4px 0.299037 -0.455538 -0.075872 -0.298276 -0.147950 0.111304 0Cu 4py 0.044449 0.130637 -0.127354 -0.408192 0.105749 0.012552 0Cu 4dz2 0.566005 -0.760283 0.091413 -0.854072 -0.325014 -0.078876 0Cu 4dxz -0.800083 -0.579661 0.100071 -1.207765 -0.254169 -0.415401 0Cu 4dyz 0.255347 -0.233331 0.036244 -0.133927 -0.345684 0.064406 0Cu 4dx2y2 -0.264181 0.857745 -0.300608 1.772036 0.493107 0.647667 0Cu 4dxy 0.250500 0.240323 0.016008 0.412442 0.037231 0.171447 0Cu 1f0 0.000035 -0.000254 0.000041 0.000233 -0.000030 0.000058 0Cu 1f+1 0.000232 0.000151 -0.000067 -0.000031 -0.000092 -0.000082 0Cu 1f-1 0.000244 -0.000129 -0.000128 0.000166 0.000178 0.000037 0Cu 1f+2 -0.000285 0.000262 -0.000254 0.000103 -0.000046 -0.000125 0Cu 1f-2 0.000065 0.000027 -0.000064 0.000138 -0.000075 -0.000003 0Cu 1f+3 0.000236 0.000584 -0.000097 -0.000066 -0.000003 -0.000271 0Cu 1f-3 -0.000041 0.000269 -0.000209 -0.000085 -0.000027 -0.000121 1Cu 1s 0.000113 -0.005271 -0.000512 -0.002118 -0.000260 0.001583 1Cu 2s -0.000308 0.019155 0.002168 0.007014 0.000386 -0.006839 1Cu 3s 0.000967 -0.037117 -0.003038 -0.016070 -0.002777 0.009314 1Cu 4s 0.000635 -0.090791 -0.009633 -0.027110 0.002820 0.041868 1Cu 5s -0.044502 0.257200 0.326244 -0.734140 -0.302061 -0.669454 1Cu 6s 0.057015 0.986178 -0.362882 0.363563 -0.200687 -1.081719 1Cu 1pz -0.032689 0.006350 0.000979 0.000867 -0.018641 0.013357 1Cu 1px -0.009202 0.000784 -0.011497 -0.005385 -0.010382 -0.003531 1Cu 1py -0.000535 0.014726 0.002013 -0.020384 0.008372 0.006659 1Cu 2pz 0.092089 -0.017352 -0.003458 -0.002711 0.053959 -0.039464 1Cu 2px 0.025556 -0.004679 0.034657 0.015419 0.030455 0.012106 1Cu 2py 0.001767 -0.042794 -0.005297 0.058417 -0.024206 -0.019505 1Cu 3pz 0.037220 -0.013181 0.006647 0.002495 0.005686 0.004263 1Cu 3px 0.014659 0.025695 -0.011974 0.002249 -0.001578 -0.020149 1Cu 3py -0.002332 -0.001959 -0.006514 0.012420 -0.003294 0.000345 1Cu 1dz2 0.011272 -0.008791 0.005260 0.005978 0.003142 0.007179 1Cu 1dxz -0.016545 0.006514 0.003957 0.006126 0.004200 0.008559 1Cu 1dyz -0.001608 -0.002494 -0.001674 0.005767 -0.000311 0.005283 1Cu 1dx2y2 -0.003674 -0.014290 -0.006225 -0.009511 -0.002027 0.003104 1Cu 1dxy -0.003507 0.024720 -0.000564 -0.016255 -0.002344 -0.021471 1Cu 2dz2 0.008263 0.000429 0.000914 0.001852 0.003175 -0.001348 1Cu 2dxz -0.013464 0.009648 -0.001096 0.001247 -0.003220 0.002447 1Cu 2dyz -0.001042 -0.003722 -0.000587 0.002743 -0.001629 0.002883 1Cu 2dx2y2 -0.003693 -0.011853 -0.001563 -0.001354 -0.002228 0.004088 1Cu 2dxy -0.003239 0.014756 0.000917 -0.008336 -0.000002 -0.007068 1Cu 3dz2 -0.024404 -0.023191 -0.000253 0.001017 -0.017566 0.022860 1Cu 3dxz 0.046670 -0.038293 0.008208 0.002317 0.033994 -0.004574 1Cu 3dyz 0.000087 0.019594 -0.005420 -0.000738 0.008991 -0.003904 1Cu 3dx2y2 0.012826 0.033589 0.007503 -0.007428 0.016012 -0.003580 1Cu 3dxy 0.007968 -0.029793 -0.003056 0.008358 -0.006551 -0.015345 1Cu 4pz -0.880395 0.281250 -0.104234 0.047717 -0.215852 0.112393 1Cu 4px -0.310829 -0.433243 0.083220 -0.323065 -0.155816 0.103567 1Cu 4py -0.012427 0.134530 0.128189 -0.410801 0.109500 0.019181 1Cu 4dz2 0.570393 0.729966 0.067054 0.873713 0.318482 0.055412 1Cu 4dxz -0.837620 0.629318 0.076232 1.125218 0.224004 0.405482 1Cu 4dyz 0.262793 0.242403 0.027087 0.163448 0.345737 -0.075738 1Cu 4dx2y2 -0.212079 -0.852410 -0.262395 -1.752158 -0.468899 -0.623166 1Cu 4dxy 0.262555 -0.244951 0.021642 -0.394599 -0.033974 -0.166681 1Cu 1f0 -0.000068 -0.000250 -0.000039 0.000226 -0.000034 0.000061 1Cu 1f+1 -0.000219 0.000181 0.000065 -0.000046 -0.000102 -0.000082 1Cu 1f-1 -0.000249 -0.000100 0.000123 0.000136 0.000161 0.000029 1Cu 1f+2 0.000298 0.000240 0.000247 0.000126 -0.000034 -0.000123 1Cu 1f-2 -0.000058 0.000038 0.000067 0.000131 -0.000089 -0.000003 1Cu 1f+3 -0.000189 0.000596 0.000084 -0.000087 -0.000009 -0.000279 1Cu 1f-3 0.000072 0.000267 0.000205 -0.000083 -0.000011 -0.000118 2C 1s -0.002203 -0.006338 -0.011582 0.003526 0.005065 -0.006100 2C 2s -0.004820 -0.016170 -0.028433 0.009682 0.015123 -0.017327 2C 3s 0.003888 0.099925 0.140784 -0.079739 -0.157852 0.168662 2C 4s 0.069686 -0.347296 -0.349623 0.335731 0.775270 -0.792212 2C 5s -0.467377 0.973034 -0.328215 -0.333709 -2.178820 1.973885 2C 1pz 0.023035 0.082563 0.135815 -0.078223 -0.114010 0.130359 2C 1px -0.029333 0.024572 0.024892 0.002025 -0.019222 0.066480 2C 1py -0.004381 0.048566 0.081658 -0.029186 -0.041757 0.056677 2C 2pz 0.127247 0.012967 0.080082 -0.108068 -0.065962 0.047878 2C 2px -0.316770 0.107516 0.013552 0.131723 0.027264 0.199654 2C 2py -0.071227 0.015080 0.005791 0.047380 0.080519 -0.067875 2C 3pz -0.202554 -0.437177 -0.959930 0.735045 0.916357 -0.846769 2C 3px 0.246497 -0.207285 -0.204005 -0.473702 0.015664 -0.648271 2C 3py -0.052818 -0.429004 -0.800391 0.327709 0.073354 -0.395145 2C 1dz2 0.003204 -0.002202 -0.001638 -0.002375 -0.001635 -0.002002 2C 1dxz -0.004804 0.002370 -0.000153 0.006550 0.001683 0.003811 2C 1dyz 0.001830 -0.001448 -0.001951 -0.000740 0.002161 -0.003911 2C 1dx2y2 0.002254 -0.002228 -0.000261 -0.000540 -0.001038 -0.000193 2C 1dxy -0.008847 0.004076 -0.001366 0.008141 0.002935 0.001922 2C 2dz2 0.031905 -0.074567 -0.114696 0.051735 0.064316 -0.123036 2C 2dxz -0.057344 -0.037217 -0.052497 0.056632 0.041323 -0.019088 2C 2dyz -0.019917 -0.079566 -0.121081 0.060516 0.129356 -0.139413 2C 2dx2y2 -0.021432 0.022392 0.042316 0.001300 -0.038138 0.047736 2C 2dxy -0.008947 -0.024912 -0.010431 0.020253 0.026871 -0.017067 2C 1f0 -0.003878 0.000097 -0.004506 0.005484 0.004123 -0.004623 2C 1f+1 0.002167 -0.003923 -0.002182 -0.000518 0.002036 -0.002589 2C 1f-1 0.003718 -0.011768 -0.013725 0.006235 0.014140 -0.019283 2C 1f+2 0.002591 0.001845 0.005333 -0.003522 -0.006845 0.005025 2C 1f-2 -0.004288 -0.004389 -0.006148 0.006692 0.008874 -0.008069 2C 1f+3 -0.005615 0.001336 -0.001026 0.002232 -0.000241 0.002708 2C 1f-3 -0.001308 -0.000038 -0.000931 0.001224 0.003516 -0.001417 3C 1s 0.002851 0.002893 -0.009448 -0.006447 0.008041 -0.001749 3C 2s 0.006788 0.008067 -0.025687 -0.016952 0.022576 -0.001238 3C 3s -0.026587 -0.069469 0.206642 0.116765 -0.208067 -0.091312 3C 4s 0.035060 0.313954 -0.848136 -0.453056 0.944244 0.649321 3C 5s 0.458507 -1.446801 1.146324 0.589975 -2.305248 -1.734972 3C 1pz -0.019373 -0.007265 0.090178 0.023743 -0.069952 -0.027373 3C 1px -0.007582 -0.026640 0.051830 0.044772 -0.031776 0.026573 3C 1py 0.023640 0.048849 -0.161344 -0.094403 0.171927 0.050070 3C 2pz 0.003072 0.052931 0.030168 -0.115170 0.033891 -0.032234 3C 2px -0.086319 -0.017091 -0.057236 0.131922 0.117120 0.215354 3C 2py -0.010166 0.038449 -0.084989 -0.043064 0.127906 0.029832 3C 3pz 0.034291 -0.026243 -0.800343 0.018166 0.568528 0.086639 3C 3px 0.721928 -0.189054 -0.396414 -0.799772 0.193011 -0.273083 3C 3py -0.123842 -0.375657 1.187944 0.845501 -1.114026 -0.451090 3C 1dz2 0.000691 0.000170 0.002703 -0.004552 -0.002890 -0.002482 3C 1dxz -0.001527 0.001588 -0.001383 0.004886 0.001748 0.003994 3C 1dyz -0.002085 0.000096 0.002050 0.004671 -0.002292 -0.000166 3C 1dx2y2 -0.002728 0.002649 0.000370 0.004455 0.000971 0.002530 3C 1dxy 0.004329 -0.001906 0.002477 -0.004744 -0.002889 -0.003351 3C 2dz2 0.016186 -0.008654 0.035018 0.014455 -0.049875 0.003891 3C 2dxz -0.021523 0.026491 -0.063500 -0.033496 0.052222 0.019035 3C 2dyz -0.047431 -0.051163 0.130405 0.106902 -0.144520 -0.043240 3C 2dx2y2 -0.057068 -0.018626 0.128940 0.071434 -0.128871 -0.024718 3C 2dxy 0.048340 -0.038666 0.111973 0.023508 -0.108832 -0.050176 3C 1f0 -0.000738 -0.003747 0.011575 0.003892 -0.013764 -0.006389 3C 1f+1 0.000639 0.000713 -0.004164 0.000019 0.003291 0.005472 3C 1f-1 -0.001151 0.000256 -0.002157 0.001364 0.003522 0.002673 3C 1f+2 -0.003800 -0.005657 0.015764 0.010081 -0.017385 -0.006695 3C 1f-2 0.000413 -0.003320 0.009683 0.003100 -0.009342 -0.005275 3C 1f+3 -0.000398 0.004065 -0.010903 -0.009200 0.010682 0.002140 3C 1f-3 -0.003075 -0.000449 0.003451 0.001843 -0.003409 -0.000779 4C 1s -0.000778 0.012017 0.028596 -0.008198 -0.011482 0.010180 4C 2s -0.001680 0.027550 0.064757 -0.018363 -0.026106 0.023142 4C 3s 0.001627 -0.108175 -0.191470 0.053429 0.115086 -0.099302 4C 4s 0.025660 0.172281 0.001229 0.011017 -0.240792 0.138501 4C 5s -0.154060 1.097861 2.092817 -1.164788 -1.032690 1.509836 4C 1pz 0.066823 0.057945 0.080991 -0.086296 -0.091478 0.120811 4C 1px -0.159971 0.044623 0.022261 0.051723 0.010818 0.079274 4C 1py -0.017588 0.047108 0.032783 -0.026540 -0.078489 0.102911 4C 2pz 0.088142 -0.065945 0.007500 -0.001946 0.059860 0.078627 4C 2px -0.224550 0.315894 0.047455 -0.109008 -0.034598 -0.274794 4C 2py -0.022305 0.004882 -0.073880 0.022397 -0.090904 -0.048994 4C 3pz -0.608829 -0.190186 -0.832282 0.140329 -0.350222 0.087961 4C 3px 0.829165 0.735625 -0.177530 1.139038 0.193583 -0.215835 4C 3py -0.049349 0.432172 -0.180505 0.175190 0.350757 -0.034673 4C 1dz2 -0.008870 0.005021 0.003099 0.001615 0.000431 0.011336 4C 1dxz 0.017445 0.002519 -0.002429 -0.016335 -0.006536 -0.006353 4C 1dyz 0.000813 0.004340 0.008833 -0.001652 -0.005423 0.006433 4C 1dx2y2 -0.001292 -0.003609 0.005410 0.003352 0.004524 -0.007490 4C 1dxy 0.014916 0.000030 0.005655 -0.009126 -0.004281 -0.011022 4C 2dz2 -0.038278 0.048754 0.069897 -0.009615 -0.070791 0.150785 4C 2dxz 0.068511 0.062656 0.013898 -0.091800 -0.060651 -0.044021 4C 2dyz 0.014028 0.077140 0.132239 -0.064823 -0.144481 0.162826 4C 2dx2y2 0.006563 -0.005728 0.031004 0.011129 0.032705 -0.082202 4C 2dxy 0.013386 0.077281 0.055420 -0.040701 -0.047933 -0.050432 4C 1f0 -0.002160 -0.003079 -0.003985 -0.001959 0.002676 -0.002811 4C 1f+1 0.002863 -0.001819 -0.008337 0.001961 0.004508 -0.003609 4C 1f-1 -0.000827 -0.009439 -0.011258 0.006310 0.010705 -0.007425 4C 1f+2 0.000513 0.002898 0.010383 0.001674 -0.004157 0.010396 4C 1f-2 0.001996 0.003655 -0.003086 0.001225 0.002979 -0.008243 4C 1f+3 0.000685 -0.002623 -0.001669 0.006331 0.002631 0.003232 4C 1f-3 -0.000099 -0.006461 -0.006061 0.003925 0.004480 0.005798 5C 1s -0.004410 -0.007711 0.034312 0.010476 -0.014943 -0.003386 5C 2s -0.009938 -0.017457 0.077440 0.023538 -0.034096 -0.007560 5C 3s 0.023348 0.067126 -0.219764 -0.090978 0.141862 0.038707 5C 4s 0.044885 -0.075892 -0.089807 0.146795 -0.215952 -0.108770 5C 5s -0.128588 -0.493955 2.213697 1.623462 -1.852535 -0.110713 5C 1pz 0.026292 -0.026232 0.055868 0.039676 -0.103558 -0.059593 5C 1px -0.092782 0.002462 0.000569 0.099862 -0.028319 0.037884 5C 1py 0.007870 0.034490 -0.102765 -0.069575 0.166305 0.038069 5C 2pz 0.098224 -0.121434 -0.070318 0.082378 0.070689 0.030973 5C 2px -0.213608 0.270626 -0.076818 -0.067798 -0.090438 -0.274421 5C 2py -0.028182 0.007473 0.023251 -0.027036 0.001410 -0.103522 5C 3pz 0.257331 -0.415403 -0.238622 -0.727485 -0.132570 0.422046 5C 3px -0.016393 0.864074 -0.040364 0.838745 -0.165762 -0.223929 5C 3py -0.567138 0.772008 0.782263 0.423402 -0.142888 0.011466 5C 1dz2 -0.001989 -0.002270 -0.007404 0.008675 0.000550 0.004755 5C 1dxz 0.005260 -0.002651 0.000279 -0.001902 -0.008897 -0.005979 5C 1dyz 0.006730 0.003065 -0.008307 -0.009181 0.002082 -0.004011 5C 1dx2y2 0.006530 0.003342 0.003387 -0.013468 0.007144 -0.008713 5C 1dxy -0.008700 -0.000509 -0.005929 0.007436 0.011517 0.011464 5C 2dz2 0.002881 -0.011383 -0.080622 -0.004859 0.041988 0.040567 5C 2dxz -0.001437 0.011011 0.022254 0.016689 -0.086617 -0.064923 5C 2dyz 0.015368 0.098522 -0.158620 -0.120736 0.136594 0.014495 5C 2dx2y2 0.014076 0.050768 -0.067762 -0.091353 0.099898 -0.008478 5C 2dxy 0.023184 -0.037771 -0.102493 0.001949 0.156501 0.153406 5C 1f0 -0.002814 0.001859 0.006717 0.000304 -0.009677 -0.008069 5C 1f+1 0.001330 -0.002302 -0.002982 0.002818 0.002624 0.005520 5C 1f-1 0.000442 0.002732 0.002362 -0.000137 -0.002430 -0.002419 5C 1f+2 0.001358 -0.002372 0.009203 0.008600 -0.007269 -0.001792 5C 1f-2 -0.001418 -0.008982 0.011095 0.007856 -0.005460 0.004193 5C 1f+3 0.003173 0.003098 -0.011337 -0.001205 0.009844 0.006424 5C 1f-3 0.001359 -0.000412 0.008615 0.004537 -0.004399 -0.002311 6C 1s -0.003065 0.008421 0.034121 -0.010554 0.015561 0.003230 6C 2s -0.006929 0.019095 0.077018 -0.023748 0.035417 0.007171 6C 3s 0.014776 -0.074304 -0.218685 0.090658 -0.144083 -0.036590 6C 4s 0.042195 0.092171 -0.086929 -0.138368 0.204735 0.103457 6C 5s -0.031273 0.516650 2.203470 -1.573680 1.924717 0.129950 6C 1pz -0.026886 -0.026435 -0.055164 0.036403 -0.103457 -0.061113 6C 1px 0.088608 -0.004021 -0.001385 0.104665 -0.027924 0.039220 6C 1py -0.003568 0.036316 0.101597 -0.068581 0.166810 0.038944 6C 2pz -0.106146 -0.119344 0.069306 0.071920 0.070837 0.028189 6C 2px 0.238444 0.261694 0.075499 -0.058201 -0.087084 -0.277781 6C 2py 0.029114 0.007506 -0.022027 -0.023784 0.002715 -0.103939 6C 3pz -0.245795 -0.414939 0.254346 -0.733639 -0.131254 0.441556 6C 3px 0.009247 0.848164 0.024650 0.830671 -0.147412 -0.231861 6C 3py 0.592098 0.780215 -0.798037 0.471720 -0.156774 -0.001826 6C 1dz2 -0.001468 0.002295 -0.007383 -0.008765 -0.000636 -0.004765 6C 1dxz 0.005122 0.002311 0.000199 0.002381 0.008924 0.006265 6C 1dyz 0.005951 -0.003723 -0.008366 0.009472 -0.002049 0.004114 6C 1dx2y2 0.005704 -0.003813 0.003398 0.013649 -0.007069 0.008702 6C 1dxy -0.008047 0.001042 -0.005779 -0.008015 -0.011607 -0.011712 6C 2dz2 0.003796 0.009199 -0.080197 0.003267 -0.043730 -0.040305 6C 2dxz -0.002600 -0.013320 0.021781 -0.017271 0.085745 0.065768 6C 2dyz 0.003379 -0.103247 -0.157484 0.120208 -0.139223 -0.012957 6C 2dx2y2 0.007119 -0.052344 -0.066951 0.094274 -0.099859 0.010556 6C 2dxy 0.027515 0.036435 -0.101143 -0.000680 -0.155995 -0.155396 6C 1f0 0.002990 0.001713 -0.006615 0.000495 -0.009687 -0.008126 6C 1f+1 -0.001713 -0.002130 0.002962 0.002829 0.002618 0.005560 6C 1f-1 -0.000274 0.002782 -0.002367 -0.000138 -0.002471 -0.002377 6C 1f+2 -0.001878 -0.002454 -0.009191 0.008403 -0.007410 -0.001771 6C 1f-2 0.000413 -0.009543 -0.011028 0.007886 -0.005629 0.004421 6C 1f+3 -0.003038 0.003590 0.011246 -0.001212 0.009940 0.006357 6C 1f-3 -0.001596 -0.000681 -0.008608 0.004325 -0.004515 -0.002175 7C 1s -0.002381 -0.011677 0.028533 0.008149 0.011400 -0.010123 7C 2s -0.005316 -0.026757 0.064631 0.018239 0.025882 -0.023027 7C 3s 0.012439 0.105323 -0.191871 -0.054317 -0.114280 0.097971 7C 4s 0.023517 -0.170283 0.006495 0.000105 0.242810 -0.130460 7C 5s -0.372262 -1.078355 2.084587 1.155405 1.083567 -1.493240 7C 1pz -0.059252 0.060197 -0.081116 -0.090943 -0.090068 0.119715 7C 1px 0.159459 0.033792 -0.023464 0.059283 0.011663 0.079603 7C 1py 0.021007 0.044167 -0.032995 -0.026422 -0.076128 0.102484 7C 2pz -0.096253 -0.060952 -0.008130 -0.013837 0.050946 0.078202 7C 2px 0.253878 0.300875 -0.049970 -0.094324 -0.033013 -0.282686 7C 2py 0.021140 0.004256 0.074386 0.019764 -0.093013 -0.053803 7C 3pz 0.547387 -0.197917 0.830267 0.162604 -0.322889 0.074186 7C 3px -0.842057 0.780700 0.165229 1.117549 0.208929 -0.242918 7C 3py 0.032282 0.438922 0.166978 0.182752 0.365825 -0.049964 7C 1dz2 -0.009080 -0.004303 0.003171 -0.001941 -0.000501 -0.011288 7C 1dxz 0.016310 -0.003749 -0.002542 0.017407 0.006672 0.006546 7C 1dyz 0.000503 -0.004172 0.008865 0.001930 0.005401 -0.006320 7C 1dx2y2 -0.001061 0.003617 0.005360 -0.003540 -0.004403 0.007393 7C 1dxy 0.014192 -0.001048 0.005617 0.009938 0.004544 0.011105 7C 2dz2 -0.042254 -0.044662 0.070843 0.006259 0.066974 -0.154308 7C 2dxz 0.056924 -0.066109 0.013159 0.091466 0.056140 0.045600 7C 2dyz 0.004914 -0.074689 0.132110 0.064875 0.140214 -0.163350 7C 2dx2y2 0.007865 0.003444 0.030846 -0.008193 -0.027426 0.084627 7C 2dxy 0.005618 -0.077573 0.055474 0.041064 0.047638 0.054312 7C 1f0 0.002112 -0.003197 0.004026 -0.001768 0.002734 -0.002793 7C 1f+1 -0.003033 -0.001649 0.008340 0.001937 0.004701 -0.003432 7C 1f-1 -0.000117 -0.009293 0.011308 0.006316 0.010398 -0.007299 7C 1f+2 -0.000570 0.002782 -0.010444 0.001511 -0.004284 0.010477 7C 1f-2 -0.001786 0.003843 0.002986 0.001207 0.002966 -0.008293 7C 1f+3 -0.001241 -0.002556 0.001584 0.006185 0.002541 0.003324 7C 1f-3 -0.000603 -0.006489 0.006060 0.004058 0.004683 0.006160 8C 1s 0.002396 -0.003103 -0.009506 0.006435 -0.008016 0.001556 8C 2s 0.005551 -0.008664 -0.025755 0.016916 -0.022629 0.000839 8C 3s -0.016998 0.074867 0.204428 -0.116971 0.211392 0.090227 8C 4s -0.004647 -0.336802 -0.832176 0.454691 -0.965464 -0.634842 8C 5s 0.578018 1.519066 1.087861 -0.558050 2.339174 1.679506 8C 1pz 0.017559 -0.010684 -0.089615 0.023310 -0.070611 -0.027742 8C 1px 0.003710 -0.028434 -0.051702 0.044767 -0.033441 0.027374 8C 1py -0.016627 0.053020 0.160072 -0.094275 0.172983 0.050005 8C 2pz 0.004427 0.048807 -0.029812 -0.119590 0.033939 -0.035005 8C 2px 0.076859 -0.023403 0.055404 0.136232 0.113347 0.219736 8C 2py 0.014771 0.039156 0.083976 -0.040972 0.127705 0.030979 8C 3pz -0.042674 -0.023625 0.796241 0.017104 0.584393 0.088116 8C 3px -0.685362 -0.140566 0.403816 -0.839310 0.195345 -0.273736 8C 3py 0.065309 -0.386099 -1.180467 0.836285 -1.141119 -0.458722 8C 1dz2 0.000375 -0.000188 0.002630 0.004526 0.002896 0.002496 8C 1dxz -0.001331 -0.001539 -0.001340 -0.005042 -0.001795 -0.004127 8C 1dyz -0.001862 0.000055 0.002061 -0.004860 0.002213 0.000085 8C 1dx2y2 -0.002632 -0.002404 0.000442 -0.004543 -0.000948 -0.002590 8C 1dxy 0.004095 0.001638 0.002378 0.004979 0.002929 0.003375 8C 2dz2 0.017008 0.007932 0.034714 -0.013698 0.050778 -0.004328 8C 2dxz -0.024432 -0.025949 -0.063021 0.032073 -0.053432 -0.018412 8C 2dyz -0.040010 0.057198 0.129244 -0.107551 0.144864 0.043348 8C 2dx2y2 -0.052709 0.023507 0.127817 -0.074772 0.128924 0.023977 8C 2dxy 0.050868 0.037428 0.111386 -0.020345 0.111366 0.050095 8C 1f0 0.000379 -0.003930 -0.011322 0.003939 -0.013703 -0.006245 8C 1f+1 -0.000575 0.000910 0.004037 0.000154 0.003402 0.005484 8C 1f-1 0.001097 0.000167 0.002158 0.001324 0.003657 0.002699 8C 1f+2 0.002979 -0.006191 -0.015576 0.010346 -0.017633 -0.006510 8C 1f-2 -0.000692 -0.003612 -0.009727 0.002994 -0.009623 -0.005412 8C 1f+3 0.001078 0.004235 0.010751 -0.009087 0.010884 0.001888 8C 1f-3 0.002985 -0.000709 -0.003419 0.001844 -0.003338 -0.000888 9C 1s -0.001203 0.006194 -0.011649 -0.003723 -0.005246 0.006090 9C 2s -0.002446 0.015822 -0.028580 -0.010139 -0.015390 0.017283 9C 3s -0.005247 -0.098272 0.140845 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29O 1f-2 -0.000620 0.002748 0.000483 0.000554 -0.000119 -0.001416 29O 1f+3 -0.000043 -0.000835 -0.000199 -0.000184 0.000199 0.000590 29O 1f-3 0.000271 -0.002024 0.000002 -0.000302 -0.000020 0.000950 30O 1s 0.007559 0.000315 0.000374 -0.000593 -0.002940 -0.001681 30O 2s 0.018335 0.001135 0.000141 -0.001371 -0.007784 -0.004724 30O 3s -0.026200 -0.010269 0.012555 0.002455 0.022785 0.020040 30O 4s -0.079648 0.002357 -0.045755 0.040346 -0.045380 -0.029166 30O 5s -0.206155 0.690147 -0.107047 -0.542001 0.197489 -0.566683 30O 1pz 0.016938 -0.007417 -0.034836 -0.033015 -0.015622 -0.034688 30O 1px -0.032820 -0.017360 0.025342 -0.002415 0.033535 0.014361 30O 1py -0.042239 0.038286 0.034514 0.047536 0.031389 0.022938 30O 2pz 0.015943 -0.011416 -0.033426 -0.017099 -0.006926 -0.002442 30O 2px -0.036566 0.007263 0.021260 -0.017494 0.013227 -0.022393 30O 2py -0.067751 0.048701 0.037990 0.012174 0.022122 0.012252 30O 3pz 0.123720 -0.320076 0.011516 0.024266 0.012834 0.101735 30O 3px -0.262504 0.325672 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-0.000543 31O 1f+2 -0.000320 -0.000045 -0.000277 -0.000831 0.000747 0.000101 31O 1f-2 -0.000865 -0.001886 -0.001080 0.001699 -0.000182 0.001540 31O 1f+3 0.000302 0.000948 0.000596 -0.000991 0.000713 -0.000797 31O 1f-3 -0.000435 -0.000752 -0.000415 -0.000064 0.000608 0.000976 32O 1s -0.000912 -0.014689 0.006238 -0.006494 0.000834 0.007964 32O 2s -0.001833 -0.032990 0.013315 -0.017250 0.000922 0.016086 32O 3s -0.004162 -0.003568 0.011158 0.048754 0.017818 0.033972 32O 4s 0.041690 0.352285 -0.229880 -0.086356 -0.108498 -0.366845 32O 5s -0.051523 0.438725 0.319009 0.984248 0.289612 0.466738 32O 1pz 0.010665 -0.008582 0.011263 0.012327 0.007985 0.002965 32O 1px 0.007895 0.007225 -0.027915 -0.044690 -0.010741 -0.025079 32O 1py 0.008960 0.085544 -0.025609 0.001782 -0.021368 -0.069535 32O 2pz 0.015978 -0.019853 0.017498 0.031101 0.002631 0.026302 32O 2px 0.011766 0.017991 -0.045084 -0.104249 -0.033724 -0.066739 32O 2py 0.015238 0.214936 -0.054223 -0.002252 -0.038624 -0.152003 32O 3pz -0.195432 0.092863 -0.079165 -0.153504 -0.062589 -0.163589 32O 3px -0.131132 -0.428119 0.185630 0.390395 0.214207 0.578236 32O 3py 0.030144 0.042168 0.040985 0.140811 0.006058 0.031564 32O 1dz2 0.000001 -0.006485 0.001031 -0.001333 0.001158 0.003179 32O 1dxz -0.000442 -0.005448 0.000691 -0.001160 0.000216 0.003335 32O 1dyz 0.002363 -0.000572 0.000489 0.000265 0.000979 -0.000137 32O 1dx2y2 0.000006 0.001051 -0.000041 0.000700 -0.000092 -0.000102 32O 1dxy 0.000951 0.005817 -0.000970 -0.000073 -0.000216 -0.003406 32O 2dz2 -0.003976 0.005277 -0.004256 -0.002468 -0.003669 -0.003782 32O 2dxz 0.007664 0.007886 -0.002911 -0.004683 -0.000073 -0.006025 32O 2dyz -0.010915 0.001736 -0.002056 0.001880 -0.002778 0.000466 32O 2dx2y2 0.001125 0.006060 0.004580 0.009949 0.003742 0.004555 32O 2dxy -0.005882 -0.015448 0.003881 -0.008035 0.002725 0.006512 32O 1f0 0.000179 0.002726 -0.000441 0.000553 -0.000308 -0.001504 32O 1f+1 0.000028 -0.001911 0.000202 -0.000343 0.000180 0.000881 32O 1f-1 -0.000017 0.003949 -0.000869 0.000903 -0.000619 -0.001970 32O 1f+2 -0.000520 -0.001859 0.000380 -0.000391 0.000385 0.001157 32O 1f-2 0.000786 0.002668 -0.000523 0.000578 -0.000169 -0.001399 32O 1f+3 0.000000 -0.000752 0.000201 -0.000155 0.000217 0.000553 32O 1f-3 -0.000405 -0.002003 0.000028 -0.000309 0.000004 0.000944 33O 1s 0.010688 -0.000799 -0.002139 0.001435 0.001237 -0.002226 33O 2s 0.025363 -0.003330 -0.005912 0.003703 0.003397 -0.005072 33O 3s -0.028124 0.028296 0.021309 -0.009598 -0.011068 0.000531 33O 4s -0.165188 -0.114004 -0.021561 -0.008095 0.032529 0.004128 33O 5s 0.285722 0.296633 -0.135172 0.227187 -0.161336 0.786722 33O 1pz -0.043714 -0.019652 0.056783 -0.077263 -0.026124 -0.021640 33O 1px 0.071833 -0.006553 -0.038977 0.040612 0.012773 0.008755 33O 1py -0.013617 -0.041518 0.011578 -0.022274 -0.013153 -0.011557 33O 2pz -0.056741 -0.007667 0.059383 -0.041296 -0.030454 -0.005473 33O 2px 0.073090 0.010846 -0.027147 0.011802 -0.005821 -0.020741 33O 2py -0.026827 -0.026541 0.010521 -0.018127 -0.005085 -0.013038 33O 3pz 0.169816 -0.391590 -0.077627 -0.297137 -0.065049 0.267175 33O 3px 0.095657 0.118267 0.028370 0.044152 0.188050 -0.430160 33O 3py 0.213397 -0.205524 0.010687 -0.104574 -0.047994 -0.006641 33O 1dz2 0.003354 0.002463 -0.001134 -0.001216 -0.001797 0.003170 33O 1dxz -0.002921 -0.003111 0.000918 0.000601 0.000266 0.001692 33O 1dyz 0.003436 0.000915 -0.000286 0.000120 -0.000904 0.002814 33O 1dx2y2 -0.000948 0.000596 0.000516 0.001049 0.001893 -0.004162 33O 1dxy 0.000560 0.000111 0.000617 0.001252 0.002020 -0.002261 33O 2dz2 0.008083 0.006225 -0.003845 0.001011 0.001430 0.012475 33O 2dxz -0.017179 0.004065 0.012663 -0.010135 0.003405 -0.024596 33O 2dyz 0.016798 0.005382 -0.007958 0.010666 -0.002379 0.018883 33O 2dx2y2 0.000516 -0.008947 -0.005960 0.005503 0.001420 0.014886 33O 2dxy -0.005671 0.000956 -0.001075 -0.001330 0.001849 -0.003811 33O 1f0 0.000054 0.000144 0.000354 -0.000062 -0.000578 0.000073 33O 1f+1 0.000169 0.000281 0.000667 -0.000141 0.000331 -0.002527 33O 1f-1 0.000924 0.000389 0.000191 0.000175 -0.000284 0.000769 33O 1f+2 -0.000200 -0.000804 -0.000695 0.000741 -0.000401 0.001439 33O 1f-2 -0.000267 -0.000404 0.000634 -0.000060 0.000189 -0.001420 33O 1f+3 0.000090 -0.000498 -0.000114 0.000301 0.000019 0.000521 33O 1f-3 0.000102 -0.000002 0.000152 -0.000337 0.000176 -0.000420 34O 1s -0.007783 0.000310 -0.003139 -0.001930 0.002084 0.000667 34O 2s -0.018905 0.001683 -0.008163 -0.005068 0.005358 0.001187 34O 3s 0.027484 -0.018820 0.021186 0.013787 -0.011564 0.006685 34O 4s 0.071352 0.075115 0.013257 -0.009963 0.037987 -0.003055 34O 5s 0.345128 0.020135 -0.257587 -0.013783 -0.645543 -0.707549 34O 1pz -0.010598 0.005488 0.011896 0.025618 0.025576 0.007396 34O 1px 0.028345 -0.005402 0.084801 0.075399 0.001787 0.058523 34O 1py -0.013738 -0.038588 -0.024597 -0.048074 -0.003142 -0.002539 34O 2pz -0.020553 -0.009352 0.015914 0.018073 0.022578 0.028737 34O 2px 0.047293 0.004935 0.081422 0.035411 -0.012653 0.023910 34O 2py -0.032365 -0.021515 -0.033025 -0.043964 0.000792 0.006241 34O 3pz -0.028459 0.117069 -0.007922 0.113577 0.104153 -0.038321 34O 3px 0.108910 0.341705 -0.090260 0.295962 -0.348541 -0.400918 34O 3py 0.160281 -0.300947 0.070219 -0.169912 -0.016061 0.008414 34O 1dz2 0.002168 0.001774 0.000468 0.000261 -0.000340 -0.001580 34O 1dxz -0.001486 -0.000928 -0.000916 0.002634 -0.003115 -0.001192 34O 1dyz 0.001354 0.000605 -0.000174 0.000775 0.000714 0.000154 34O 1dx2y2 -0.000239 -0.002909 -0.000196 -0.000553 0.002704 0.003235 34O 1dxy 0.001600 0.001002 0.003117 -0.001984 0.004797 0.001448 34O 2dz2 0.003336 -0.002781 0.009954 0.003665 0.013920 0.013800 34O 2dxz -0.003279 -0.006489 -0.001299 -0.000024 -0.003426 -0.001165 34O 2dyz 0.001732 0.002889 0.009463 0.006352 0.009509 0.009954 34O 2dx2y2 0.007225 0.008613 -0.014914 -0.003711 -0.010008 -0.026066 34O 2dxy 0.005875 -0.002775 0.011711 0.004332 0.016961 0.013607 34O 1f0 0.000134 0.000148 0.000057 0.000150 0.000413 0.000379 34O 1f+1 -0.000467 -0.000318 0.000766 -0.000012 0.001175 0.001711 34O 1f-1 0.000479 -0.000079 -0.000279 0.000202 -0.000391 -0.000883 34O 1f+2 0.000214 0.000138 -0.000502 -0.000006 -0.000642 -0.000127 34O 1f-2 0.000605 0.000107 0.000204 -0.000040 0.000696 0.000225 34O 1f+3 -0.000692 -0.001155 0.000760 0.000500 0.000292 0.001261 34O 1f-3 0.000400 0.000361 -0.000785 -0.000078 -0.002091 -0.001407 35O 1s -0.008405 0.001376 -0.001330 -0.001288 0.000874 -0.004103 35O 2s -0.019719 0.004317 -0.004045 -0.003001 0.002167 -0.011265 35O 3s 0.017794 -0.025221 0.020511 0.003712 -0.003072 0.040482 35O 4s 0.150197 0.047616 -0.038004 0.042350 0.027358 -0.074046 35O 5s -0.333274 0.368913 -0.210973 -0.443634 -0.509458 -0.112680 35O 1pz 0.002208 0.020516 0.018884 0.035047 0.011954 0.016845 35O 1px 0.062607 0.012616 0.054037 0.025479 0.015433 0.062260 35O 1py 0.038725 0.028673 0.035214 0.058820 0.009545 0.016865 35O 2pz 0.008624 0.013590 0.022833 0.024425 -0.004657 0.021854 35O 2px 0.061387 0.030741 0.040793 -0.001370 -0.004670 0.018023 35O 2py 0.053014 0.026629 0.033218 0.034441 0.012275 0.003113 35O 3pz -0.148577 0.173890 -0.033456 0.188314 0.174503 -0.121044 35O 3px 0.193583 0.590918 -0.127696 -0.081447 -0.177940 -0.204143 35O 3py -0.123674 0.371709 -0.073433 0.117099 -0.084355 -0.187278 35O 1dz2 -0.000062 0.001356 0.000216 -0.001024 -0.000796 -0.000420 35O 1dxz -0.003028 0.002736 -0.001659 -0.002638 -0.002752 0.002758 35O 1dyz -0.004477 0.001269 -0.000615 -0.002754 -0.001623 0.000684 35O 1dx2y2 0.000392 -0.003552 0.000262 0.000206 0.002691 -0.000910 35O 1dxy -0.001970 -0.000772 0.000033 -0.000456 -0.000446 0.001567 35O 2dz2 0.003153 -0.012883 0.008529 0.001481 0.007026 0.017485 35O 2dxz -0.012233 0.004524 -0.001216 -0.009023 -0.002320 0.000363 35O 2dyz -0.013512 0.004400 -0.008485 -0.017170 -0.011677 -0.001629 35O 2dx2y2 0.004145 0.014010 -0.008326 -0.004957 -0.002665 -0.015341 35O 2dxy -0.016562 0.017845 -0.012360 -0.015022 -0.014611 -0.016448 35O 1f0 -0.000055 -0.000809 0.000390 0.001154 0.000373 -0.000250 35O 1f+1 -0.000489 -0.001227 0.000585 0.000424 0.000216 0.001398 35O 1f-1 -0.000445 -0.000951 0.000747 0.000264 0.000190 0.000551 35O 1f+2 0.000213 0.000187 -0.000405 -0.000173 -0.000581 0.000108 35O 1f-2 -0.000481 0.000763 -0.000336 -0.001238 -0.001038 0.000145 35O 1f+3 -0.000439 0.000115 -0.000036 -0.000613 -0.000196 0.000306 35O 1f-3 -0.000038 -0.002100 0.000958 0.001104 0.001437 0.001452 168 169 170 171 172 173 0.39750 0.40444 0.41067 0.41126 0.41229 0.41358 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000661 -0.000364 -0.000027 -0.000298 0.000134 0.000015 0Cu 2s -0.001177 -0.002641 -0.000371 0.000601 -0.000702 0.000405 0Cu 3s 0.006792 -0.009418 -0.000999 -0.002924 0.000566 0.000906 0Cu 4s -0.001941 0.039070 0.005451 0.001038 0.004594 -0.004322 0Cu 5s -0.012462 -1.002518 0.018411 -0.073611 0.263222 -0.023114 0Cu 6s -0.042238 0.620168 -0.029117 -0.128573 -0.314334 0.092750 0Cu 1pz -0.002611 0.002350 -0.008242 0.009217 0.005737 0.005252 0Cu 1px 0.002442 -0.003982 -0.000034 0.006340 -0.004699 0.005717 0Cu 1py 0.002237 -0.002919 -0.010159 -0.009298 0.008623 -0.002341 0Cu 2pz 0.007646 -0.007119 0.024999 -0.027730 -0.016620 -0.015527 0Cu 2px -0.006617 0.012631 0.000177 -0.018678 0.011512 -0.015700 0Cu 2py -0.006089 0.008755 0.030527 0.028047 -0.025089 0.006963 0Cu 3pz -0.000144 0.002317 -0.007173 0.005146 -0.002208 0.002117 0Cu 3px -0.005995 -0.010482 -0.000670 0.000053 0.024306 -0.011209 0Cu 3py -0.005346 -0.002691 -0.005377 -0.007163 -0.000557 -0.001793 0Cu 1dz2 0.007480 0.003336 0.005312 0.006312 0.022811 -0.002130 0Cu 1dxz 0.007799 0.003197 -0.003760 -0.009225 0.000864 -0.006838 0Cu 1dyz 0.003160 -0.001338 -0.006276 -0.000327 0.005059 0.019310 0Cu 1dx2y2 -0.004065 -0.001513 -0.006188 -0.005360 0.024564 -0.015451 0Cu 1dxy 0.001668 0.002129 0.009217 -0.005394 -0.003342 0.007559 0Cu 2dz2 0.004764 0.001343 0.002284 0.003853 0.005565 0.000132 0Cu 2dxz 0.007433 0.001241 -0.001598 -0.004248 -0.006607 -0.000507 0Cu 2dyz 0.000308 -0.000554 -0.003034 -0.000504 0.003021 0.005235 0Cu 2dx2y2 -0.002699 -0.001094 -0.003460 -0.004158 0.014619 -0.011814 0Cu 2dxy 0.000615 0.001971 0.004417 -0.001599 -0.005208 0.002870 0Cu 3dz2 -0.004323 0.002744 -0.003954 -0.003965 0.026820 -0.015144 0Cu 3dxz -0.028172 0.006444 0.003133 -0.006952 0.042798 -0.024395 0Cu 3dyz 0.015226 -0.002011 -0.001117 0.001705 -0.020246 0.004382 0Cu 3dx2y2 0.013631 -0.004436 0.005642 0.010517 -0.027860 0.032354 0Cu 3dxy 0.005912 -0.006088 0.004465 0.000979 0.016107 -0.001165 0Cu 4pz -0.037542 -0.021346 -0.080522 0.132115 0.103825 -0.030352 0Cu 4px 0.116401 0.188839 -0.017685 0.127492 -0.386018 0.175609 0Cu 4py 0.130885 0.070773 -0.164501 -0.068164 -0.016345 0.043932 0Cu 4dz2 -0.114959 -0.346616 -0.039849 -0.057321 -0.549601 -0.151015 0Cu 4dxz -0.168086 -0.601733 -0.208344 0.188559 0.446557 0.373042 0Cu 4dyz -0.055357 -0.066534 -0.121018 0.162970 -0.175965 -0.284984 0Cu 4dx2y2 0.009562 0.722621 0.073283 0.164303 -0.654723 0.400615 0Cu 4dxy -0.018329 0.020469 -0.250612 -0.120047 -0.260913 -0.062062 0Cu 1f0 0.000376 0.000195 -0.000262 -0.000091 -0.000579 0.000363 0Cu 1f+1 -0.000246 0.000056 -0.000197 0.000094 0.000116 0.000521 0Cu 1f-1 0.000513 0.000357 -0.000555 0.000209 -0.001145 -0.000183 0Cu 1f+2 0.000201 0.000154 0.000213 -0.000359 -0.000336 0.000196 0Cu 1f-2 -0.000100 0.000252 -0.000264 -0.000207 -0.000525 0.000843 0Cu 1f+3 -0.000105 0.000023 0.000059 0.000272 0.000489 -0.000392 0Cu 1f-3 0.000390 0.000017 -0.000135 -0.000194 -0.000090 -0.000218 1Cu 1s 0.000666 -0.000400 0.000059 0.000236 0.000178 -0.000051 1Cu 2s -0.001234 -0.002494 0.000340 -0.000313 -0.000846 0.000649 1Cu 3s 0.006750 -0.009647 0.001359 0.002595 0.000911 0.000455 1Cu 4s -0.001349 0.038268 -0.005869 -0.002698 0.005125 -0.005505 1Cu 5s -0.024972 -1.002206 0.046354 0.029087 0.278151 -0.033223 1Cu 6s -0.028299 0.635306 -0.014821 0.181894 -0.287043 0.095145 1Cu 1pz 0.002656 -0.002028 -0.009137 0.010192 -0.002611 -0.005940 1Cu 1px -0.002731 0.004180 0.000702 0.004922 0.005883 -0.005893 1Cu 1py -0.001967 0.002848 -0.012011 -0.007430 -0.008739 0.002596 1Cu 2pz -0.007762 0.006150 0.027570 -0.030488 0.007215 0.017557 1Cu 2px 0.007429 -0.013224 -0.001634 -0.015006 -0.015075 0.016273 1Cu 2py 0.005288 -0.008559 0.035912 0.022594 0.025479 -0.007800 1Cu 3pz -0.000069 -0.002113 -0.006702 0.004140 0.004046 -0.002112 1Cu 3px 0.006295 0.010617 -0.004403 0.005295 -0.023515 0.010627 1Cu 3py 0.005404 0.002790 -0.005174 -0.007080 -0.000063 0.002629 1Cu 1dz2 0.007516 0.003002 -0.001570 -0.011374 0.021485 -0.001564 1Cu 1dxz 0.008162 0.002944 0.003755 0.008634 0.002233 -0.007387 1Cu 1dyz 0.002959 -0.001405 0.006805 0.000690 0.004228 0.018635 1Cu 1dx2y2 -0.004314 -0.001864 0.009807 -0.000486 0.024204 -0.015491 1Cu 1dxy 0.001800 0.002406 -0.010145 0.006353 -0.001102 0.006720 1Cu 2dz2 0.004862 0.001146 -0.001094 -0.005160 0.004902 0.000303 1Cu 2dxz 0.007437 0.001215 0.000482 0.005685 -0.005703 -0.000929 1Cu 2dyz 0.000103 -0.000580 0.003432 0.000322 0.002725 0.004797 1Cu 2dx2y2 -0.002853 -0.001280 0.005519 0.000532 0.014608 -0.011803 1Cu 2dxy 0.000682 0.002175 -0.005718 0.002786 -0.004189 0.002594 1Cu 3dz2 -0.005424 0.002939 0.006513 -0.002067 0.025966 -0.014435 1Cu 3dxz -0.026835 0.006062 0.003822 -0.004688 0.042877 -0.023689 1Cu 3dyz 0.015725 -0.002114 -0.001687 0.002531 -0.020932 0.005359 1Cu 3dx2y2 0.014324 -0.004355 -0.008481 -0.002851 -0.028499 0.031953 1Cu 3dxy 0.005963 -0.006645 0.000497 -0.004487 0.015792 -0.001687 1Cu 4pz 0.043212 0.025721 -0.096232 0.156930 -0.062274 0.017874 1Cu 4px -0.122970 -0.188982 0.046389 0.041238 0.405234 -0.178398 1Cu 4py -0.127513 -0.071439 -0.166322 -0.073645 0.025895 -0.046793 1Cu 4dz2 -0.087609 -0.339521 -0.028396 0.160443 -0.551591 -0.127129 1Cu 4dxz -0.183134 -0.597069 0.276720 -0.228878 0.369177 0.407343 1Cu 4dyz -0.032849 -0.084201 0.105635 -0.139827 -0.251999 -0.241394 1Cu 4dx2y2 -0.002902 0.713842 -0.196525 -0.009065 -0.640785 0.367399 1Cu 4dxy -0.018784 0.010486 0.207875 0.170272 -0.270395 -0.065386 1Cu 1f0 -0.000368 -0.000191 -0.000169 -0.000213 0.000581 -0.000339 1Cu 1f+1 0.000242 -0.000051 -0.000207 0.000082 -0.000064 -0.000530 1Cu 1f-1 -0.000511 -0.000342 -0.000364 -0.000014 0.001234 0.000195 1Cu 1f+2 -0.000198 -0.000165 0.000249 -0.000411 0.000223 -0.000152 1Cu 1f-2 0.000092 -0.000244 -0.000173 -0.000346 0.000506 -0.000825 1Cu 1f+3 0.000101 -0.000013 -0.000014 0.000380 -0.000423 0.000375 1Cu 1f-3 -0.000391 -0.000012 -0.000146 -0.000189 0.000077 0.000238 2C 1s 0.003230 0.007711 0.038865 -0.012465 -0.011117 -0.026782 2C 2s 0.000894 0.016280 0.079791 -0.024042 -0.024632 -0.056357 2C 3s 0.228818 0.000356 0.137877 -0.093979 0.053571 -0.027044 2C 4s -1.565133 -0.297064 -2.516611 1.124364 0.147781 1.292193 2C 5s 4.291004 0.050603 8.288967 -3.733989 -2.443638 -5.586941 2C 1pz 0.142028 -0.019040 -0.035349 0.001879 0.052403 0.075088 2C 1px 0.031909 -0.013999 -0.008852 -0.001736 0.031015 0.030130 2C 1py 0.069260 -0.000801 -0.017566 -0.030140 0.031464 0.015110 2C 2pz 0.091782 0.043424 0.008332 0.073718 -0.085256 -0.001018 2C 2px 0.020524 -0.036840 -0.000119 -0.002545 0.100807 0.047596 2C 2py -0.043952 0.008633 0.012413 -0.107455 -0.069040 -0.133859 2C 3pz -1.018289 0.094531 0.233721 -0.097666 -0.679581 -0.727094 2C 3px -0.070543 0.320293 0.020569 0.056769 -0.509211 -0.184198 2C 3py -0.468795 -0.712826 0.189892 0.216022 -0.549593 -0.243663 2C 1dz2 -0.001292 -0.002913 -0.000000 0.003054 -0.002844 -0.000258 2C 1dxz -0.001090 -0.002937 0.000555 0.000977 0.000775 -0.000027 2C 1dyz -0.003344 0.002674 -0.001169 -0.000427 -0.002377 -0.002939 2C 1dx2y2 -0.000384 -0.002446 0.000027 0.000570 0.000310 0.000057 2C 1dxy -0.001303 -0.000831 0.000224 -0.001320 0.000874 -0.001148 2C 2dz2 -0.102281 -0.037800 0.039112 0.014957 -0.098360 -0.072654 2C 2dxz -0.072975 -0.054762 0.009905 -0.007896 -0.004436 -0.049144 2C 2dyz -0.138541 0.090864 0.059779 0.008925 -0.080861 -0.098388 2C 2dx2y2 0.048622 -0.039923 -0.003033 -0.010681 0.024804 0.028889 2C 2dxy -0.036121 0.013797 0.016275 -0.006520 0.003823 -0.026145 2C 1f0 -0.006192 -0.001498 -0.005613 0.002331 -0.001992 0.001295 2C 1f+1 -0.003632 0.003535 0.001873 0.001456 -0.001170 -0.003271 2C 1f-1 -0.022386 -0.000011 -0.013084 0.007473 -0.008177 0.000757 2C 1f+2 0.007830 -0.004486 0.002417 -0.004190 0.002228 -0.000484 2C 1f-2 -0.016660 -0.004692 -0.020526 0.007198 0.000746 0.008303 2C 1f+3 0.005363 0.002202 0.017369 -0.007263 -0.002008 -0.011153 2C 1f-3 -0.007278 0.001007 -0.014935 0.007862 0.002524 0.009644 3C 1s -0.010463 0.005604 -0.012449 -0.040429 0.003682 0.017480 3C 2s -0.018323 0.012307 -0.023965 -0.083565 0.010657 0.036486 3C 3s -0.152296 -0.023780 -0.094764 -0.120054 -0.121552 0.020885 3C 4s 1.386113 -0.066495 1.124325 2.463591 0.601985 -0.862159 3C 5s -3.478052 -0.496850 -3.734740 -8.395117 -0.333296 4.229612 3C 1pz -0.034985 -0.011713 -0.025048 0.021270 -0.018780 -0.008560 3C 1px -0.000720 0.003004 -0.023293 0.007711 -0.067737 0.019264 3C 1py 0.036997 0.037105 0.000137 -0.052352 0.109422 0.039027 3C 2pz -0.047576 -0.014031 -0.084153 -0.026823 0.171850 0.055634 3C 2px 0.117663 0.070925 -0.095579 -0.041165 -0.177708 0.179253 3C 2py -0.027614 -0.002896 -0.065764 0.003349 0.078208 -0.040943 3C 3pz 0.347629 -0.649768 0.142259 -0.247113 0.333036 0.098727 3C 3px 0.071273 -0.207859 0.138993 -0.108902 0.525841 -0.134765 3C 3py -0.639880 -0.330699 0.081310 0.411734 -0.971021 -0.665373 3C 1dz2 -0.002291 0.002557 -0.001034 0.000253 0.001265 -0.000801 3C 1dxz 0.002376 0.002896 -0.000730 -0.000167 -0.002634 0.002466 3C 1dyz 0.000331 -0.002343 0.000376 -0.000780 -0.004579 -0.001551 3C 1dx2y2 0.000007 0.002882 -0.003179 0.000371 -0.003471 0.001471 3C 1dxy -0.001866 -0.000703 -0.000129 0.000023 -0.000573 -0.001873 3C 2dz2 -0.004501 0.042183 0.003076 0.027230 -0.044202 -0.004922 3C 2dxz 0.020782 0.026078 0.008046 -0.017652 0.043915 0.021796 3C 2dyz -0.043773 -0.101470 -0.013528 0.067701 -0.093571 -0.062409 3C 2dx2y2 -0.035978 0.036392 -0.011130 0.041550 -0.105418 -0.024997 3C 2dxy -0.047700 -0.031943 0.001551 0.045817 -0.047690 -0.058322 3C 1f0 -0.006833 -0.001526 -0.000184 -0.000766 -0.005714 -0.003114 3C 1f+1 0.010897 0.002141 0.009587 0.020244 -0.000300 -0.007228 3C 1f-1 0.004607 -0.002705 0.002117 0.009691 0.001387 -0.002772 3C 1f+2 -0.014821 0.000223 -0.009758 -0.020732 -0.013201 0.006326 3C 1f-2 -0.006006 -0.005817 -0.003054 0.000411 -0.002912 -0.002970 3C 1f+3 0.008156 0.000936 0.007610 0.011113 0.011553 -0.003851 3C 1f-3 0.000039 -0.003508 -0.000296 0.005289 -0.001321 -0.003344 4C 1s 0.019218 -0.000310 0.012778 -0.005058 0.005404 -0.008427 4C 2s 0.042918 -0.002137 0.026709 -0.010843 0.013642 -0.018160 4C 3s -0.094349 0.043846 0.037028 0.029077 -0.133036 0.025940 4C 4s -0.318148 -0.202872 -0.865409 0.036102 0.519327 0.143893 4C 5s 0.836165 0.802878 -2.062716 0.639725 2.546074 1.985327 4C 1pz 0.121866 0.035938 -0.118260 0.027399 0.086717 0.151407 4C 1px 0.014152 0.018532 -0.017581 -0.009435 0.042789 -0.002613 4C 1py 0.069516 -0.115448 -0.089170 -0.005408 0.022021 0.109910 4C 2pz -0.074175 0.231422 -0.246768 0.039283 0.103676 0.043400 4C 2px -0.098342 0.101015 -0.021295 -0.010560 0.187390 -0.029450 4C 2py -0.128602 -0.363967 -0.172725 0.032109 0.013245 0.063758 4C 3pz -0.124098 -1.118513 0.475922 -0.201207 -1.052800 -1.005304 4C 3px -0.185234 -0.590624 0.204164 -0.009269 -0.029288 -0.026456 4C 3py -0.016338 0.898133 0.363033 -0.187798 -0.260652 -0.703573 4C 1dz2 0.003068 0.001310 -0.009309 -0.000812 0.003442 0.005550 4C 1dxz 0.004856 0.003626 -0.006940 0.003768 -0.002773 0.007604 4C 1dyz 0.004159 -0.003888 -0.009789 0.003276 0.000297 0.005273 4C 1dx2y2 -0.004920 0.002516 0.009195 -0.005549 -0.000210 -0.010648 4C 1dxy -0.000589 0.002049 0.000890 0.000807 -0.002220 -0.001518 4C 2dz2 0.156823 0.032371 0.015306 -0.050256 0.032202 0.065117 4C 2dxz 0.053034 0.006295 0.018554 -0.012058 0.058821 0.058993 4C 2dyz 0.150655 -0.077840 0.013456 -0.035176 0.117579 0.063903 4C 2dx2y2 -0.099651 0.062182 -0.037641 -0.015982 0.020346 -0.107945 4C 2dxy -0.002134 0.002119 -0.014420 -0.013442 0.049834 0.001189 4C 1f0 -0.000004 0.005140 0.002075 0.001260 -0.003891 0.001165 4C 1f+1 0.001854 0.001131 0.005824 0.001616 -0.007066 0.002908 4C 1f-1 -0.011833 0.002988 -0.001110 0.003590 -0.008364 -0.004424 4C 1f+2 0.003632 0.002891 -0.004128 -0.002445 0.008703 -0.001565 4C 1f-2 -0.004413 0.004658 -0.000040 0.001595 -0.001375 -0.000656 4C 1f+3 -0.001636 -0.002698 -0.001663 0.000363 -0.001790 0.000005 4C 1f-3 0.005962 0.001841 0.005803 0.000422 -0.008863 0.003642 5C 1s -0.016483 -0.002967 -0.004048 -0.010626 -0.005152 0.006975 5C 2s -0.036332 -0.007980 -0.008557 -0.021912 -0.011116 0.014453 5C 3s 0.088433 0.068093 0.016737 -0.048717 0.005864 0.037949 5C 4s 0.224832 -0.230648 0.074761 0.835561 0.306554 -0.509675 5C 5s -0.806374 0.387627 0.780799 2.460887 -1.841228 -1.756053 5C 1pz -0.003391 -0.111333 -0.006964 0.087326 -0.041119 -0.083996 5C 1px 0.041826 -0.017525 -0.017211 0.045534 -0.092485 -0.022339 5C 1py 0.016592 -0.023691 -0.019022 -0.133327 0.148989 0.066510 5C 2pz 0.067766 -0.349939 0.031110 0.141376 0.121089 -0.183524 5C 2px 0.048389 -0.036200 -0.010810 0.109012 0.010148 0.002148 5C 2py -0.048360 -0.220132 -0.048103 -0.234669 0.006536 0.057519 5C 3pz 0.194488 0.879856 -0.141854 -0.378251 0.077986 0.775273 5C 3px -0.135149 -0.003368 0.031066 -0.178047 0.440858 0.458838 5C 3py -0.345656 1.215051 0.186407 0.660440 -0.835310 -0.614745 5C 1dz2 0.003087 -0.002140 0.002347 0.001334 -0.007255 -0.000141 5C 1dxz -0.001067 -0.002926 0.004458 0.008113 -0.002740 -0.006026 5C 1dyz -0.004878 0.002366 -0.000817 -0.006360 0.002595 -0.000817 5C 1dx2y2 -0.005900 -0.002574 -0.000295 -0.011957 0.014037 0.000733 5C 1dxy 0.002131 0.002525 -0.003705 -0.009105 -0.001331 0.004614 5C 2dz2 0.035690 -0.049450 0.031152 -0.024316 -0.003341 -0.018038 5C 2dxz -0.013862 -0.031600 -0.003552 -0.011432 -0.109547 -0.022724 5C 2dyz 0.075050 0.082904 0.025424 -0.014272 0.073170 0.078095 5C 2dx2y2 0.040705 -0.013870 0.039622 0.014136 0.145381 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-0.000778 -0.001852 -0.000336 31O 1dx2y2 0.000991 -0.000569 -0.000442 -0.003483 -0.002745 -0.002603 31O 1dxy 0.001517 -0.001532 -0.000761 -0.002599 0.000665 -0.001419 31O 2dz2 -0.003525 -0.006470 0.001828 0.004089 0.007278 -0.002913 31O 2dxz -0.003130 -0.008823 0.000848 0.002500 0.005092 -0.003237 31O 2dyz 0.001887 0.003765 -0.001454 -0.011004 -0.009685 0.002715 31O 2dx2y2 0.009273 -0.005521 -0.006823 -0.016636 -0.014206 -0.007907 31O 2dxy 0.003198 -0.003851 -0.002428 0.003209 -0.007521 0.003875 31O 1f0 -0.000637 -0.000433 0.000192 0.000429 0.000290 -0.000531 31O 1f+1 0.000225 0.000353 0.000124 -0.000414 -0.000309 0.000068 31O 1f-1 0.000163 0.000615 0.000501 -0.000337 -0.000994 0.000170 31O 1f+2 0.000178 0.000124 -0.000175 0.000064 -0.001301 0.000165 31O 1f-2 0.000095 0.000448 0.000212 0.001424 0.000302 0.000764 31O 1f+3 0.000282 -0.000651 -0.000456 -0.001257 -0.000513 -0.000732 31O 1f-3 0.000594 0.000105 -0.000270 0.000198 -0.000934 0.000518 32O 1s -0.005351 0.005672 -0.002265 -0.002208 0.004806 -0.004877 32O 2s -0.011675 0.013606 -0.005325 -0.004737 0.009574 -0.010444 32O 3s -0.009630 -0.016612 0.005232 -0.004309 0.027045 -0.011381 32O 4s 0.157645 -0.056770 0.038971 0.073718 -0.231387 0.168680 32O 5s 0.077666 -0.324025 0.031864 -0.035782 0.137716 -0.037122 32O 1pz -0.009527 -0.008961 0.009201 -0.024706 0.026062 0.073909 32O 1px -0.010623 0.008096 -0.003325 -0.009661 0.004606 0.025054 32O 1py 0.041928 0.001593 0.019833 0.015420 -0.079727 0.042377 32O 2pz -0.020147 -0.027863 0.011808 -0.040229 0.068031 0.165975 32O 2px -0.018807 0.038961 -0.016509 -0.012947 -0.016812 0.069418 32O 2py 0.105697 0.002856 0.017997 0.023856 -0.190657 0.100773 32O 3pz 0.054879 0.023428 0.079244 -0.013820 -0.041124 0.328355 32O 3px -0.259747 -0.186354 0.108300 -0.123325 0.554907 -0.162941 32O 3py 0.052534 -0.111352 0.036379 0.075771 0.071830 -0.018353 32O 1dz2 -0.003543 0.001101 -0.000178 -0.000976 0.002965 -0.005986 32O 1dxz -0.003207 0.000382 0.000271 -0.000521 0.004949 0.001493 32O 1dyz 0.000032 0.000661 -0.000498 0.000564 -0.002261 -0.007507 32O 1dx2y2 0.000149 -0.000235 -0.000071 0.000301 -0.000329 0.001909 32O 1dxy 0.002864 -0.000092 -0.001226 0.000597 -0.004788 -0.000486 32O 2dz2 0.001203 -0.002597 -0.000225 -0.002913 -0.003985 0.020172 32O 2dxz 0.003429 0.004410 -0.001978 0.007230 -0.012692 -0.017638 32O 2dyz 0.000916 -0.004509 0.005347 -0.004229 0.006089 0.015590 32O 2dx2y2 -0.001567 -0.006856 0.000356 0.001207 -0.004803 -0.005656 32O 2dxy -0.010620 0.005793 -0.001837 -0.002945 0.005476 0.002320 32O 1f0 0.001570 -0.000716 0.000218 0.000132 -0.001105 0.001821 32O 1f+1 -0.001180 0.000224 0.000025 -0.000531 0.001164 0.000772 32O 1f-1 0.002017 -0.001285 0.000460 0.000270 -0.001929 0.003132 32O 1f+2 -0.001103 0.000460 0.000029 -0.000291 0.000976 -0.000836 32O 1f-2 0.001509 -0.000306 -0.000077 0.000763 -0.001957 -0.001494 32O 1f+3 -0.000177 0.000270 -0.000299 -0.000253 0.000458 0.000104 32O 1f-3 -0.000858 0.000218 -0.000002 -0.000619 0.001665 0.000433 33O 1s 0.004072 -0.003088 0.004308 -0.001264 0.001938 0.009305 33O 2s 0.010173 -0.007174 0.009721 -0.002887 0.004181 0.022094 33O 3s -0.021738 0.006476 0.001845 0.000718 0.002756 -0.025080 33O 4s 0.004637 0.045735 -0.120107 0.038880 -0.053266 -0.162144 33O 5s -0.146964 0.093262 -0.202104 -0.071894 0.098187 0.422394 33O 1pz -0.007029 -0.021819 0.000518 0.004071 0.059785 -0.022512 33O 1px 0.002268 -0.001313 0.101255 -0.039839 0.008504 0.076649 33O 1py 0.014973 0.000708 0.021094 -0.002953 -0.012313 0.057294 33O 2pz -0.000758 -0.005225 -0.017689 0.002848 0.080924 -0.008148 33O 2px -0.020127 0.001935 0.135327 -0.044888 0.019013 0.069204 33O 2py 0.024620 -0.003898 0.013997 -0.003268 -0.005772 0.068755 33O 3pz 0.079104 -0.241396 -0.219904 0.042361 -0.122464 0.012282 33O 3px 0.131104 -0.000706 0.273988 0.004801 -0.017937 -0.066284 33O 3py 0.005928 -0.025964 0.006379 -0.009129 -0.093129 -0.005186 33O 1dz2 -0.002224 -0.000591 -0.002235 -0.000033 0.000749 -0.002955 33O 1dxz 0.001553 0.000310 -0.002861 0.000480 0.000493 -0.001932 33O 1dyz -0.000431 0.002380 -0.002308 0.000897 -0.000861 -0.001533 33O 1dx2y2 0.001873 0.000800 0.003122 0.000407 0.000861 0.002259 33O 1dxy 0.001440 -0.002898 0.000375 -0.000465 0.000369 -0.000194 33O 2dz2 0.000364 0.009317 -0.015639 0.004373 -0.000837 -0.010018 33O 2dxz 0.001993 0.008631 0.007118 0.003007 0.009540 -0.018033 33O 2dyz -0.002747 0.002259 -0.012338 0.002307 -0.011970 0.000564 33O 2dx2y2 0.000653 0.007921 0.008871 -0.003743 -0.002297 0.014964 33O 2dxy 0.001067 -0.002702 0.007091 -0.002752 -0.000303 0.003822 33O 1f0 -0.000152 0.000716 0.000063 0.000621 0.000374 -0.000809 33O 1f+1 0.000551 -0.000300 0.001451 -0.000259 0.000412 0.000416 33O 1f-1 -0.000415 -0.000383 0.000363 -0.000351 -0.000363 0.000078 33O 1f+2 -0.000067 0.000188 -0.000947 0.000273 -0.000730 0.000825 33O 1f-2 0.000654 0.000238 0.001420 0.000177 -0.000066 0.000758 33O 1f+3 0.000152 0.000202 0.000494 -0.000224 -0.000441 0.000840 33O 1f-3 0.000247 0.000197 0.000673 0.000010 -0.000196 0.000205 34O 1s 0.002747 -0.003615 -0.000249 -0.003504 -0.005486 -0.005247 34O 2s 0.006257 -0.008466 -0.000630 -0.007882 -0.013254 -0.012177 34O 3s -0.002227 0.007761 0.001087 -0.002629 0.018809 0.008842 34O 4s -0.086715 0.050652 0.007273 0.095053 0.087964 0.100514 34O 5s 0.317476 0.233845 0.036682 0.385902 -0.520528 -0.172914 34O 1pz 0.000771 -0.005757 -0.009251 -0.036603 0.022189 -0.034867 34O 1px -0.057887 -0.011304 0.025188 0.064058 0.100234 0.014008 34O 1py -0.010827 0.014329 0.021505 0.041878 0.035237 0.023922 34O 2pz -0.010876 -0.016891 -0.011489 -0.034948 0.029222 -0.046035 34O 2px -0.060964 -0.000308 0.026749 0.109856 0.073111 0.011360 34O 2py -0.010638 -0.006278 0.028308 0.034706 0.050257 0.030547 34O 3pz 0.100693 0.041794 0.005009 -0.065670 -0.001030 0.024112 34O 3px 0.095146 -0.015739 0.009146 0.342722 -0.003484 0.043428 34O 3py -0.010207 0.219491 -0.059778 -0.016418 -0.050216 -0.063549 34O 1dz2 0.000009 -0.000730 -0.000726 0.000798 0.000559 0.000081 34O 1dxz -0.000483 0.002665 0.001275 0.001935 0.003484 0.001535 34O 1dyz 0.000698 -0.000634 -0.000883 -0.001365 -0.001576 -0.000314 34O 1dx2y2 0.001301 0.000507 -0.000339 -0.004093 -0.000973 -0.002113 34O 1dxy -0.001719 0.000170 -0.000266 -0.001913 -0.001620 -0.000155 34O 2dz2 -0.010619 -0.015832 -0.000859 -0.006740 0.015722 -0.002008 34O 2dxz -0.001224 0.001167 0.005934 0.010668 0.007588 0.005344 34O 2dyz -0.005136 -0.000093 -0.000748 -0.005545 0.003924 -0.004039 34O 2dx2y2 0.016131 -0.004283 -0.004148 0.001353 -0.014692 -0.005676 34O 2dxy -0.005300 -0.000471 -0.005462 -0.021407 0.002567 -0.006440 34O 1f0 -0.000156 0.000462 0.000207 -0.000029 -0.000453 0.000040 34O 1f+1 -0.000658 -0.000541 -0.000060 -0.000800 0.000359 -0.000450 34O 1f-1 -0.000064 0.000345 0.000504 0.000572 0.000344 0.000218 34O 1f+2 -0.000448 -0.000112 0.000043 0.001201 0.000393 0.000193 34O 1f-2 -0.000464 0.000311 0.000230 0.000211 -0.000277 0.000024 34O 1f+3 -0.000860 0.000178 0.000540 -0.000929 0.001229 0.000006 34O 1f-3 0.000167 0.000474 0.000221 0.001578 0.000695 0.000269 35O 1s 0.002312 -0.003709 0.004659 -0.000311 0.001290 0.004879 35O 2s 0.005906 -0.008888 0.010975 -0.000603 0.002869 0.011777 35O 3s -0.017264 0.011287 -0.006074 -0.002696 0.004125 -0.016357 35O 4s 0.022591 0.040911 -0.090327 0.022937 -0.032738 -0.079199 35O 5s 0.189353 0.191103 -0.419033 0.092687 -0.356947 0.338703 35O 1pz 0.023189 0.006560 0.050867 -0.024807 -0.014671 0.049005 35O 1px -0.001384 0.013174 -0.076372 0.019201 -0.006256 -0.069720 35O 1py 0.015875 0.000459 -0.016473 0.002700 -0.027351 -0.001551 35O 2pz 0.037826 0.037173 0.041435 -0.029280 -0.026751 0.064177 35O 2px 0.040381 0.031571 -0.118674 0.030422 -0.038007 -0.056100 35O 2py 0.039770 -0.005435 -0.047517 0.007447 -0.035933 0.002491 35O 3pz 0.037434 -0.282718 0.086555 0.040622 0.035912 -0.072280 35O 3px 0.102774 -0.039426 -0.302198 0.068019 -0.334745 -0.018225 35O 3py 0.058708 -0.000365 -0.050329 0.033345 -0.258393 0.085759 35O 1dz2 0.001103 0.000126 -0.002940 0.000767 -0.000288 -0.002324 35O 1dxz -0.002734 -0.000164 -0.002354 0.000069 -0.001605 -0.002171 35O 1dyz -0.001132 -0.000202 -0.002321 0.000667 -0.000937 -0.002068 35O 1dx2y2 0.000541 -0.001885 0.003224 -0.000622 0.001189 0.002695 35O 1dxy -0.001673 0.002434 0.000986 0.000812 0.001047 -0.001344 35O 2dz2 -0.006999 0.012575 -0.000733 0.000256 0.012309 -0.009829 35O 2dxz 0.000545 0.001070 -0.018938 0.005925 -0.001178 -0.010762 35O 2dyz -0.005649 -0.007798 -0.012159 0.003358 0.002026 -0.004593 35O 2dx2y2 0.007166 0.004136 0.006843 -0.002090 -0.011596 0.018306 35O 2dxy 0.004254 0.003493 -0.009674 0.006511 -0.014374 0.008833 35O 1f0 0.000416 -0.000188 0.000955 -0.000068 0.000278 0.000594 35O 1f+1 -0.000674 0.000165 0.000624 0.000072 0.001837 -0.000915 35O 1f-1 -0.000397 -0.000133 0.001417 -0.000216 0.000579 0.000055 35O 1f+2 0.000077 0.000689 -0.001015 0.000592 -0.000080 -0.000665 35O 1f-2 -0.000532 -0.000081 -0.000734 0.000282 -0.000405 -0.000592 35O 1f+3 -0.000399 -0.000707 -0.000690 -0.000247 0.000337 -0.000612 35O 1f-3 -0.000351 -0.000310 0.000902 -0.000305 0.001886 -0.000406 174 175 176 177 178 179 0.41751 0.42648 0.42811 0.43813 0.44154 0.44471 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000011 -0.001629 0.000233 -0.001293 -0.000270 -0.000331 0Cu 2s 0.001656 0.005244 -0.006362 0.001875 0.001628 0.001084 0Cu 3s 0.002645 -0.012657 -0.007861 -0.013972 -0.000786 -0.002541 0Cu 4s -0.023046 -0.020619 0.068712 0.012002 -0.012248 -0.004598 0Cu 5s 0.264273 0.051851 -1.804659 0.349327 0.286937 0.063860 0Cu 6s 0.370691 0.282511 0.400008 -0.591500 -0.076326 0.101754 0Cu 1pz 0.003489 0.000060 0.000478 0.002065 -0.003623 -0.008433 0Cu 1px -0.005582 -0.003241 0.005096 0.000539 -0.000532 -0.003303 0Cu 1py -0.000240 -0.001756 -0.020849 -0.011075 0.002571 -0.002424 0Cu 2pz -0.009911 -0.000356 -0.001825 -0.006159 0.010797 0.023060 0Cu 2px 0.015924 0.009978 -0.012333 -0.001452 0.001502 0.009152 0Cu 2py 0.000830 0.004885 0.060400 0.029858 -0.007457 0.007157 0Cu 3pz -0.003329 0.001852 0.004468 0.001995 -0.002016 0.015357 0Cu 3px 0.004645 -0.005184 -0.027766 -0.001947 0.000561 0.004919 0Cu 3py -0.001654 0.002424 0.006297 0.025080 -0.000805 -0.001335 0Cu 1dz2 -0.003262 -0.019325 0.009344 0.011586 -0.004645 -0.005770 0Cu 1dxz -0.007105 -0.005295 0.006275 -0.005329 -0.005680 0.005554 0Cu 1dyz 0.001514 -0.021409 -0.000835 -0.009522 0.011417 -0.004530 0Cu 1dx2y2 0.008720 -0.009623 -0.003436 -0.015930 -0.003570 -0.006961 0Cu 1dxy 0.005556 -0.006602 0.012287 0.020006 0.002226 0.018320 0Cu 2dz2 -0.002857 -0.007678 0.000999 0.009653 0.001221 -0.003729 0Cu 2dxz -0.004362 -0.002412 0.001274 -0.001098 0.000030 0.005866 0Cu 2dyz -0.000504 -0.013543 -0.001944 -0.005341 0.004734 -0.002321 0Cu 2dx2y2 0.005775 -0.005629 0.000104 -0.014739 -0.001022 -0.003964 0Cu 2dxy 0.003953 -0.003193 0.013790 0.010124 0.001158 0.012854 0Cu 3dz2 0.018934 -0.004823 0.021430 -0.034702 -0.041668 0.013521 0Cu 3dxz 0.020827 0.004428 0.022419 -0.011414 -0.011118 -0.031181 0Cu 3dyz 0.007967 0.025330 -0.002920 0.008491 -0.045888 0.000419 0Cu 3dx2y2 -0.033170 0.005400 -0.029749 0.059614 -0.002269 0.003860 0Cu 3dxy -0.018661 0.000618 -0.060783 -0.009180 -0.017322 -0.035105 0Cu 4pz 0.070325 -0.013679 -0.136548 -0.016846 0.030592 -0.183481 0Cu 4px -0.125471 0.051191 0.636868 -0.074371 -0.046459 -0.075161 0Cu 4py 0.024484 -0.031372 -0.090097 -0.342930 0.005706 0.046238 0Cu 4dz2 0.109260 0.337284 -0.931781 -0.559354 0.056378 -0.278751 0Cu 4dxz 0.248054 -0.018844 -1.189333 -0.708380 -0.020979 0.245982 0Cu 4dyz 0.006709 0.202076 -0.406865 -0.178611 -1.089723 -0.327318 0Cu 4dx2y2 -0.257882 0.105200 1.560308 1.035189 -0.348900 0.090497 0Cu 4dxy -0.208944 0.086085 0.294387 0.503880 -0.468193 -0.141719 0Cu 1f0 0.000049 -0.000186 0.001065 0.000575 -0.000691 0.000189 0Cu 1f+1 0.000095 0.000240 -0.000033 -0.000247 0.000167 0.000366 0Cu 1f-1 -0.000020 -0.000079 0.000852 0.000409 -0.000388 0.000501 0Cu 1f+2 0.000071 -0.000268 0.000373 -0.000054 -0.000279 -0.000579 0Cu 1f-2 0.000129 0.000559 0.000833 0.000441 0.000761 -0.000217 0Cu 1f+3 -0.000045 -0.000338 -0.000508 -0.000688 -0.000135 0.000174 0Cu 1f-3 0.000006 -0.000531 -0.000585 0.000138 -0.000550 0.000163 1Cu 1s 0.000085 0.001697 0.000156 0.001273 -0.000315 0.000341 1Cu 2s 0.001308 -0.005829 -0.006122 -0.002033 0.001839 -0.001018 1Cu 3s 0.003322 0.012547 -0.008473 0.013425 -0.001032 0.002789 1Cu 4s -0.021378 0.025698 0.067825 -0.009627 -0.013592 0.003566 1Cu 5s 0.238574 -0.205460 -1.769719 -0.405186 0.284179 -0.044736 1Cu 6s 0.399730 -0.236009 0.399411 0.603676 -0.068154 -0.095992 1Cu 1pz -0.003182 -0.000317 -0.000784 0.002172 0.003380 -0.009160 1Cu 1px 0.005026 -0.003686 -0.004821 0.000434 0.000753 -0.003347 1Cu 1py 0.000017 0.000293 0.021065 -0.010712 -0.002809 -0.002849 1Cu 2pz 0.009069 0.000774 0.002734 -0.006466 -0.010142 0.025107 1Cu 2px -0.014371 0.011010 0.011459 -0.001205 -0.002160 0.009298 1Cu 2py -0.000183 -0.001058 -0.060922 0.028780 0.008102 0.008410 1Cu 3pz 0.002760 0.001601 -0.004614 0.001908 0.002612 0.016294 1Cu 3px -0.003884 -0.002293 0.028537 -0.001288 -0.000484 0.004751 1Cu 3py 0.001771 0.001905 -0.007289 0.025272 0.001282 -0.001412 1Cu 1dz2 -0.003658 0.020027 0.007526 -0.011415 -0.005745 0.006059 1Cu 1dxz -0.006488 0.005559 0.005053 0.005756 -0.006046 -0.005467 1Cu 1dyz 0.000998 0.021822 -0.003187 0.008989 0.011820 0.004203 1Cu 1dx2y2 0.008142 0.009048 -0.004908 0.016106 -0.003400 0.007148 1Cu 1dxy 0.005258 0.008167 0.012183 -0.019845 0.001035 -0.018546 1Cu 2dz2 -0.003010 0.007626 0.000459 -0.009701 0.000638 0.003731 1Cu 2dxz -0.004163 0.002406 0.000834 0.001222 -0.000149 -0.005849 1Cu 2dyz -0.000842 0.013158 -0.003354 0.005114 0.004776 0.002290 1Cu 2dx2y2 0.005518 0.005518 -0.000912 0.014785 -0.000862 0.004084 1Cu 2dxy 0.003848 0.004729 0.013715 -0.009816 0.000328 -0.013121 1Cu 3dz2 0.018482 0.007462 0.019670 0.036097 -0.040610 -0.012186 1Cu 3dxz 0.021029 -0.001962 0.022125 0.011740 -0.010762 0.031305 1Cu 3dyz 0.008457 -0.023205 -0.000686 -0.007320 -0.044072 0.000162 1Cu 3dx2y2 -0.032721 -0.009076 -0.027605 -0.059489 -0.003018 -0.004171 1Cu 3dxy -0.018807 -0.007283 -0.060975 0.008273 -0.014778 0.036613 1Cu 4pz -0.061863 -0.005468 0.130470 -0.014232 -0.038618 -0.201839 1Cu 4px 0.109077 -0.010600 -0.635882 -0.091326 0.044751 -0.070858 1Cu 4py -0.030152 -0.024037 0.099937 -0.347047 -0.011872 0.044889 1Cu 4dz2 0.129638 -0.419498 -0.935063 0.539448 0.089107 0.301769 1Cu 4dxz 0.257605 -0.079303 -1.225181 0.669085 -0.006545 -0.243743 1Cu 4dyz 0.022719 -0.258180 -0.424879 0.214300 -1.066551 0.370036 1Cu 4dx2y2 -0.274296 0.040610 1.625063 -0.981298 -0.372011 -0.109683 1Cu 4dxy -0.209730 -0.070207 0.320984 -0.482098 -0.474446 0.148414 1Cu 1f0 -0.000031 -0.000289 -0.001059 0.000540 0.000710 0.000181 1Cu 1f+1 -0.000120 0.000220 0.000008 -0.000233 -0.000168 0.000370 1Cu 1f-1 0.000013 -0.000148 -0.000857 0.000361 0.000411 0.000523 1Cu 1f+2 -0.000069 -0.000303 -0.000359 -0.000051 0.000265 -0.000603 1Cu 1f-2 -0.000156 0.000446 -0.000899 0.000452 -0.000759 -0.000187 1Cu 1f+3 0.000029 -0.000276 0.000560 -0.000689 0.000143 0.000166 1Cu 1f-3 -0.000009 -0.000465 0.000620 0.000140 0.000582 0.000132 2C 1s 0.029682 -0.002411 0.001625 -0.001213 0.003935 0.016886 2C 2s 0.060234 -0.004901 0.003415 -0.003307 0.008051 0.034836 2C 3s 0.143297 -0.011550 -0.008506 0.034285 0.021566 0.072461 2C 4s -2.190640 0.177712 0.030123 -0.169235 -0.195368 -1.073756 2C 5s 8.109439 -0.445482 -1.866874 0.711915 2.253714 4.016324 2C 1pz 0.005783 -0.019976 0.001111 0.043704 0.041408 0.034784 2C 1px 0.013664 0.071695 -0.037756 -0.041920 -0.002330 -0.020941 2C 1py -0.023510 0.012280 0.048295 0.001121 0.088610 0.135724 2C 2pz 0.025838 -0.120323 0.072750 0.071669 0.093930 0.067130 2C 2px 0.047725 0.374878 -0.152520 -0.224462 -0.018396 -0.097313 2C 2py -0.092337 0.061058 0.229920 -0.053508 0.310203 0.491580 2C 3pz 0.333385 0.152140 -0.984262 -0.132456 0.702731 0.761905 2C 3px 0.066979 -0.331222 -0.013357 0.049873 0.162057 0.308816 2C 3py 0.433283 -0.005477 -0.255383 0.371009 0.099493 -0.577109 2C 1dz2 0.000921 -0.001815 -0.000624 0.000518 -0.004283 -0.006582 2C 1dxz 0.001210 0.004000 -0.003266 0.000668 -0.002456 -0.003890 2C 1dyz -0.002831 -0.001487 0.002235 -0.002543 -0.000729 -0.000917 2C 1dx2y2 -0.000575 -0.001508 0.001844 0.001471 0.000777 0.000528 2C 1dxy -0.001131 0.005501 0.000506 -0.001449 0.001046 0.001243 2C 2dz2 0.013141 -0.009487 0.065855 0.025435 -0.003328 -0.015308 2C 2dxz -0.004292 0.001572 0.018341 0.004715 0.013101 0.000433 2C 2dyz 0.003734 0.004562 -0.012098 -0.069453 -0.030320 -0.002535 2C 2dx2y2 0.000632 0.014828 -0.003499 0.025948 -0.011006 -0.004691 2C 2dxy -0.007041 -0.015618 -0.010904 -0.001732 -0.017215 0.002319 2C 1f0 -0.005085 0.006488 0.001234 -0.002553 0.001447 -0.002033 2C 1f+1 0.000761 -0.004688 -0.000169 -0.000722 -0.002099 -0.003341 2C 1f-1 -0.015305 -0.002431 0.004155 -0.001104 -0.002568 -0.006071 2C 1f+2 0.002982 -0.004119 0.002814 0.004915 0.005173 0.007575 2C 1f-2 -0.018184 0.003274 -0.001503 -0.002684 -0.001285 -0.008483 2C 1f+3 0.012773 0.002889 0.002471 -0.002316 0.002353 0.009369 2C 1f-3 -0.010821 0.003937 -0.005922 -0.003483 -0.005108 -0.013085 3C 1s 0.036450 0.001511 0.002674 -0.008787 -0.005230 0.000500 3C 2s 0.074753 0.003302 0.006445 -0.017314 -0.010874 0.000618 3C 3s 0.138073 -0.003956 -0.051243 -0.074295 -0.015745 0.021443 3C 4s -2.434564 -0.045169 0.217177 0.756559 0.212689 -0.174343 3C 5s 9.449655 0.178092 -1.436805 -2.887735 -2.052914 0.909072 3C 1pz -0.033037 0.016291 -0.005331 -0.090569 -0.100715 0.008166 3C 1px -0.010300 -0.066572 0.059145 -0.086552 -0.048542 0.012140 3C 1py 0.013539 -0.003808 0.061552 0.032171 0.017121 -0.010444 3C 2pz -0.070001 0.107266 0.099866 -0.279848 -0.391196 0.014215 3C 2px 0.007275 -0.355213 0.355641 -0.320239 -0.192141 0.024814 3C 2py -0.054230 -0.060415 0.047877 -0.017679 0.041030 0.031311 3C 3pz 0.516990 -0.043357 0.106464 0.454568 0.077675 0.375578 3C 3px 0.188767 0.363357 -0.471736 0.161988 -0.053299 0.156535 3C 3py -0.621517 0.056658 0.453327 0.620041 0.628305 -0.030395 3C 1dz2 -0.000350 0.003670 -0.003964 -0.002514 -0.001553 -0.000650 3C 1dxz 0.000875 -0.004468 0.002306 0.000725 0.001161 -0.000967 3C 1dyz 0.002427 -0.001987 -0.002535 -0.000678 0.001347 0.002050 3C 1dx2y2 -0.001739 -0.004067 0.001791 -0.005615 -0.005508 -0.000948 3C 1dxy -0.000081 0.003050 -0.002508 -0.002554 -0.001194 0.001130 3C 2dz2 -0.013925 -0.022146 -0.037785 -0.023601 -0.002488 -0.034910 3C 2dxz 0.015337 0.013034 0.003570 0.013158 -0.007406 -0.027227 3C 2dyz -0.028806 -0.009069 -0.020885 -0.027569 -0.028503 0.051371 3C 2dx2y2 -0.024862 -0.003739 -0.086996 -0.028079 0.033972 -0.029021 3C 2dxy -0.034722 0.002194 -0.053041 -0.011756 0.000736 0.014875 3C 1f0 0.003820 0.005036 -0.010031 0.001954 0.003013 -0.000739 3C 1f+1 -0.017258 -0.003445 -0.002909 0.009459 0.008440 -0.002723 3C 1f-1 -0.009057 -0.002524 0.002643 -0.000445 -0.002831 0.001539 3C 1f+2 0.021938 -0.000397 -0.004705 -0.008852 -0.001648 0.000611 3C 1f-2 0.000708 0.001543 -0.003661 -0.004513 -0.004587 0.003123 3C 1f+3 -0.011572 0.008048 -0.001119 0.009492 0.003108 -0.002215 3C 1f-3 -0.004640 0.001180 -0.001739 -0.002106 -0.000985 0.002000 4C 1s -0.006677 -0.001772 0.008791 -0.010378 -0.017451 -0.022136 4C 2s -0.014363 -0.003776 0.016646 -0.021645 -0.036657 -0.046838 4C 3s 0.002009 0.001789 0.027364 -0.021918 -0.069476 -0.003048 4C 4s 0.260442 0.066376 -0.531387 0.514731 1.180333 0.870020 4C 5s -3.120021 0.038088 3.306553 -1.079900 -1.384483 -3.420768 4C 1pz -0.031389 -0.036650 0.008127 0.062070 0.093572 0.136854 4C 1px -0.019164 0.140687 -0.006118 -0.051150 0.034047 0.032847 4C 1py 0.007774 0.033654 0.021337 0.069271 0.062551 0.026347 4C 2pz -0.108341 -0.002752 0.065364 0.025892 0.201725 0.201389 4C 2px -0.070541 -0.000595 -0.032946 -0.149701 0.010600 0.043073 4C 2py -0.023853 0.008814 0.166782 0.164271 0.122116 -0.015870 4C 3pz 0.988701 0.541090 -0.670870 -0.052512 1.424437 -0.034521 4C 3px 0.161467 -1.335520 -0.114759 1.245672 0.203193 0.133333 4C 3py 0.479475 -0.231484 -1.066963 -0.300031 0.829018 0.535853 4C 1dz2 -0.005318 0.007426 0.002165 -0.001922 0.008633 0.011515 4C 1dxz -0.001872 -0.011448 0.006485 0.003604 0.004194 0.005617 4C 1dyz -0.004465 0.001957 -0.000559 0.003569 0.008271 0.006028 4C 1dx2y2 0.000325 0.000355 -0.004666 -0.003566 -0.004440 -0.001852 4C 1dxy -0.001001 -0.011357 0.001296 0.002902 -0.001199 -0.000320 4C 2dz2 0.060407 0.078344 -0.052553 0.007732 -0.008997 0.025747 4C 2dxz 0.039145 -0.140632 -0.093563 0.020231 -0.053645 0.020141 4C 2dyz 0.056396 -0.007280 -0.062706 0.054196 -0.055345 -0.062467 4C 2dx2y2 -0.081712 -0.021817 0.059281 -0.060067 0.095964 0.000961 4C 2dxy -0.017522 -0.082810 0.029883 -0.016299 0.006519 -0.026856 4C 1f0 0.000235 -0.000491 0.000053 -0.003930 -0.005381 -0.000220 4C 1f+1 0.002732 -0.000640 -0.001709 -0.000776 -0.010464 -0.000751 4C 1f-1 -0.003010 0.002920 0.000615 -0.003356 -0.003196 -0.004012 4C 1f+2 -0.001309 0.004094 -0.002909 0.000914 0.009709 0.003144 4C 1f-2 -0.001268 -0.003569 -0.001268 -0.001482 -0.000756 -0.001323 4C 1f+3 -0.000339 0.003170 0.001940 0.002149 0.000422 -0.000607 4C 1f-3 0.003900 0.004302 -0.000345 0.001418 -0.006461 0.000738 5C 1s -0.005706 0.001793 0.009069 0.020006 0.016416 -0.011947 5C 2s -0.012430 0.003809 0.016621 0.042124 0.035236 -0.024980 5C 3s 0.009632 0.001712 0.082920 0.025992 0.054251 -0.008161 5C 4s 0.192788 -0.069952 -0.831983 -0.935002 -1.059479 0.488408 5C 5s -3.831390 0.059230 2.034360 2.631404 0.764760 -1.536114 5C 1pz -0.019650 0.039129 -0.002414 -0.029056 -0.051548 0.078442 5C 1px -0.014167 -0.150413 0.008968 -0.081189 -0.028607 0.030864 5C 1py 0.075222 -0.005552 0.076156 0.135727 0.093038 -0.020973 5C 2pz -0.042620 0.042423 0.151141 0.030772 -0.147878 0.211920 5C 2px 0.003983 -0.134978 0.076569 -0.149421 -0.095174 0.013695 5C 2py 0.144221 0.004532 0.059683 0.180820 0.218468 0.048397 5C 3pz 0.624475 -0.358672 -0.854597 -0.733165 -0.586430 -0.509412 5C 3px 0.548300 1.042693 -0.485088 0.840056 -0.434507 -0.351613 5C 3py -1.268070 0.111983 0.214657 0.200351 1.271896 -0.469062 5C 1dz2 0.002251 -0.005020 0.002912 0.003410 0.001072 0.002573 5C 1dxz -0.003411 0.006747 -0.001803 -0.000393 -0.003950 0.003277 5C 1dyz 0.003707 0.004854 -0.000721 0.005835 0.005373 -0.002280 5C 1dx2y2 0.006006 0.008661 -0.005005 0.010492 0.011001 -0.002191 5C 1dxy 0.004935 -0.008063 0.004886 0.003238 0.006019 -0.001946 5C 2dz2 0.020778 -0.026305 -0.007635 0.025763 0.068472 0.047471 5C 2dxz 0.045185 0.028854 -0.018764 -0.010368 0.086719 0.046962 5C 2dyz -0.005920 0.049764 0.052902 -0.029997 -0.047203 -0.020431 5C 2dx2y2 -0.041881 0.070120 0.122609 0.040087 -0.092242 -0.043017 5C 2dxy -0.032799 -0.102712 0.084736 0.009536 -0.044981 -0.018220 5C 1f0 0.002533 0.001262 -0.003789 -0.003876 0.002491 0.001618 5C 1f+1 0.002365 -0.001941 0.002802 0.002216 0.005781 0.002155 5C 1f-1 -0.000186 0.000422 -0.002599 -0.001709 -0.000110 -0.003109 5C 1f+2 0.000523 -0.001368 -0.000443 -0.001599 -0.001199 0.002232 5C 1f-2 -0.002151 -0.003519 -0.007383 -0.003579 -0.006997 -0.000645 5C 1f+3 0.001099 -0.001872 0.005448 0.005997 0.008517 -0.000649 5C 1f-3 -0.002234 -0.000218 -0.002413 -0.001820 -0.010441 -0.000176 6C 1s -0.005620 -0.000837 0.010025 -0.020116 0.016190 0.011165 6C 2s -0.012232 -0.002059 0.018656 -0.042421 0.034736 0.023336 6C 3s 0.008414 0.007763 0.083005 -0.025836 0.055022 0.005274 6C 4s 0.196295 -0.018423 -0.869622 0.938993 -1.055129 -0.435852 6C 5s -3.844496 -0.018731 2.107791 -2.524626 0.725805 1.431771 6C 1pz 0.018252 0.042715 0.002341 -0.032118 0.051888 0.076837 6C 1px 0.018085 -0.148479 0.005948 -0.081683 0.029811 0.028644 6C 1py -0.074474 -0.017556 -0.081463 0.137141 -0.089916 -0.017585 6C 2pz 0.042924 0.036961 -0.154798 0.020219 0.152476 0.207534 6C 2px -0.003181 -0.141262 -0.053105 -0.153975 0.097401 0.015523 6C 2py -0.144841 -0.007837 -0.063195 0.184517 -0.212778 0.055593 6C 3pz -0.622742 -0.315555 0.894994 -0.707808 0.562414 -0.560060 6C 3px -0.563903 1.053040 0.366972 0.845019 0.436536 -0.367480 6C 3py 1.270274 0.136257 -0.227064 0.213933 -1.284102 -0.391975 6C 1dz2 0.002009 0.005222 0.002444 -0.003370 0.000845 -0.002586 6C 1dxz -0.003176 -0.007195 -0.001520 0.000572 -0.003843 -0.003218 6C 1dyz 0.003923 -0.004711 -0.000109 -0.005925 0.005347 0.002069 6C 1dx2y2 0.006426 -0.008762 -0.004069 -0.010839 0.010815 0.001834 6C 1dxy 0.004572 0.008715 0.004600 -0.003501 0.005963 0.001823 6C 2dz2 0.019536 0.024683 -0.010862 -0.027589 0.067442 -0.048692 6C 2dxz 0.046388 -0.029147 -0.018605 0.009215 0.085484 -0.050400 6C 2dyz -0.005956 -0.042728 0.055947 0.032443 -0.045188 0.018866 6C 2dx2y2 -0.041169 -0.059213 0.128878 -0.033495 -0.092666 0.041828 6C 2dxy -0.037036 0.108720 0.079626 -0.006673 -0.044533 0.021093 6C 1f0 -0.002702 0.001513 0.003956 -0.003694 -0.002532 0.001744 6C 1f+1 -0.002237 -0.002315 -0.002767 0.002335 -0.005784 0.002281 6C 1f-1 0.000140 0.000574 0.002645 -0.001636 0.000038 -0.003111 6C 1f+2 -0.000537 -0.001203 0.000551 -0.001660 0.001181 0.002084 6C 1f-2 0.002216 -0.002583 0.007569 -0.003544 0.006897 -0.001083 6C 1f+3 -0.000944 -0.002544 -0.005539 0.006212 -0.008548 -0.000407 6C 1f-3 0.002148 0.000144 0.002393 -0.002012 0.010457 -0.000594 7C 1s -0.006843 0.001719 0.008260 0.011294 -0.016597 0.022504 7C 2s -0.014701 0.003468 0.015535 0.023530 -0.034850 0.047644 7C 3s 0.000721 0.000011 0.026912 0.025670 -0.068677 0.003948 7C 4s 0.276353 -0.079340 -0.502328 -0.576687 1.144195 -0.892685 7C 5s -3.105125 0.152156 3.324645 1.216652 -1.260270 3.400515 7C 1pz 0.030187 -0.044197 -0.004181 0.066380 -0.086681 0.138268 7C 1px 0.015091 0.140121 -0.008051 -0.048841 -0.036198 0.034279 7C 1py -0.009701 0.026085 -0.026704 0.071929 -0.059809 0.027978 7C 2pz 0.104532 -0.013370 -0.067083 0.031815 -0.194402 0.205827 7C 2px 0.068626 0.006870 0.035859 -0.145578 -0.013167 0.046478 7C 2py 0.021171 -0.011152 -0.174556 0.164874 -0.116582 -0.009769 7C 3pz -1.012675 0.544875 0.637935 0.029578 -1.424712 0.013518 7C 3px -0.091683 -1.328030 0.140719 1.256511 -0.155981 0.143953 7C 3py -0.466834 -0.163821 1.081722 -0.231402 -0.819510 0.555026 7C 1dz2 -0.005046 -0.006954 0.002965 0.001577 0.008345 -0.011751 7C 1dxz -0.001919 0.012396 0.005214 -0.003536 0.003703 -0.005857 7C 1dyz -0.004315 -0.001741 -0.000057 -0.003910 0.008071 -0.006306 7C 1dx2y2 0.000324 -0.001389 -0.004744 0.003758 -0.004143 0.001950 7C 1dxy -0.001110 0.011203 -0.000047 -0.002671 -0.001543 0.000495 7C 2dz2 0.062949 -0.078737 -0.046364 -0.009397 -0.009566 -0.023115 7C 2dxz 0.034472 0.131788 -0.110181 -0.021046 -0.055415 -0.017073 7C 2dyz 0.056487 0.005385 -0.064611 -0.055355 -0.055619 0.067247 7C 2dx2y2 -0.080622 0.022575 0.056874 0.058920 0.096555 -0.004284 7C 2dxy -0.019882 0.085339 0.022286 0.015116 0.007556 0.023955 7C 1f0 -0.000096 -0.000436 0.000133 -0.004109 0.005185 -0.000230 7C 1f+1 -0.002590 -0.000504 0.001918 -0.001142 0.010456 -0.001134 7C 1f-1 0.002972 0.003169 -0.001060 -0.003573 0.002956 -0.004037 7C 1f+2 0.001061 0.004237 0.002368 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0.088965 34O 5s -0.306724 0.629555 0.283488 0.365074 -0.086143 -0.270909 34O 1pz -0.027733 0.009030 -0.050541 0.029193 -0.036121 -0.019182 34O 1px 0.011769 -0.078438 -0.003672 -0.090033 0.075766 0.048545 34O 1py 0.051307 0.036192 0.032753 -0.041131 0.020354 0.017779 34O 2pz -0.037260 0.015582 -0.061398 0.018840 -0.033612 -0.033233 34O 2px 0.023837 -0.060625 0.005486 -0.142053 0.128459 0.043842 34O 2py 0.061934 0.038659 0.053973 -0.029364 0.010720 0.006097 34O 3pz 0.117860 0.042741 -0.070194 0.204648 0.016461 0.021840 34O 3px 0.002530 0.075458 -0.099401 0.081749 0.490336 -0.096103 34O 3py -0.155995 -0.047595 0.118865 -0.209231 -0.134021 0.199442 34O 1dz2 -0.000420 -0.000954 0.000861 -0.002073 0.001570 0.000636 34O 1dxz -0.000002 0.000977 -0.001911 0.000264 -0.000192 0.001874 34O 1dyz -0.001604 -0.000965 -0.000327 -0.000241 -0.000936 0.000364 34O 1dx2y2 -0.000993 0.001041 -0.001406 0.003833 -0.003962 -0.000437 34O 1dxy -0.001055 -0.002254 -0.000946 -0.000979 -0.000342 -0.000213 34O 2dz2 0.001213 -0.015351 -0.000082 -0.013236 -0.003155 0.000765 34O 2dxz 0.006250 0.008865 0.001273 -0.006928 0.006082 0.007351 34O 2dyz -0.003079 -0.000845 -0.009897 0.002840 0.002828 0.003463 34O 2dx2y2 -0.005446 0.023528 -0.000352 0.016435 0.003418 -0.010559 34O 2dxy -0.009414 -0.012916 -0.001435 0.007270 -0.016442 0.002181 34O 1f0 0.000213 -0.000496 -0.000347 0.000041 -0.000426 0.000233 34O 1f+1 0.000254 -0.000485 -0.000267 0.000073 -0.000849 -0.000363 34O 1f-1 0.000272 0.000044 -0.000045 -0.000242 0.000403 0.000372 34O 1f+2 0.000782 0.000016 0.000221 -0.001397 0.001115 0.000254 34O 1f-2 0.000078 -0.000492 -0.000286 -0.000976 0.000226 0.000584 34O 1f+3 0.000147 -0.000390 -0.000647 0.000409 -0.000515 0.000120 34O 1f-3 0.000587 0.000031 0.000262 -0.001703 0.002055 -0.000009 35O 1s 0.000431 -0.004829 -0.001047 -0.004043 0.004374 -0.005984 35O 2s 0.001988 -0.011271 -0.003911 -0.009251 0.009257 -0.013377 35O 3s -0.021231 0.011849 0.028767 0.004818 0.014573 -0.002152 35O 4s 0.110566 0.087797 -0.131821 0.089411 -0.202466 0.205104 35O 5s -0.017732 -0.693391 0.531785 -0.130272 0.133049 -0.641317 35O 1pz -0.037089 0.009077 0.052348 -0.025791 0.037073 -0.061752 35O 1px -0.001739 0.075314 0.001256 0.035500 -0.084040 0.095034 35O 1py -0.014981 0.013764 -0.024216 -0.004125 0.004828 0.019138 35O 2pz -0.043670 0.008064 0.071202 -0.037129 0.040231 -0.083316 35O 2px 0.023016 0.053598 0.012945 0.030926 -0.122844 0.110263 35O 2py -0.007445 -0.006198 -0.011829 -0.030873 -0.013149 0.030699 35O 3pz 0.145237 -0.099319 -0.351697 0.090562 -0.087541 0.099047 35O 3px 0.031987 -0.241632 -0.127535 0.080777 -0.274133 0.038814 35O 3py 0.112589 -0.175171 -0.267813 0.206730 -0.161099 -0.018161 35O 1dz2 0.000794 -0.000182 0.000293 0.000216 -0.002866 0.001635 35O 1dxz -0.000153 -0.002055 0.002746 0.001152 0.000243 0.000090 35O 1dyz 0.001042 -0.001962 0.001257 0.000129 -0.001331 -0.000185 35O 1dx2y2 0.000630 0.001002 0.001321 -0.002345 0.001042 -0.000516 35O 1dxy -0.000349 -0.001370 -0.000089 0.000139 0.002894 -0.002361 35O 2dz2 -0.001863 0.017475 0.004148 0.001466 0.000168 0.005224 35O 2dxz 0.007527 -0.009274 -0.005343 0.004600 -0.012171 0.009989 35O 2dyz 0.004140 -0.006105 -0.006626 -0.003192 -0.004200 0.002000 35O 2dx2y2 0.001233 -0.010716 0.000924 -0.002585 0.000953 -0.014419 35O 2dxy 0.005810 -0.029016 -0.006630 0.008628 -0.002350 -0.013086 35O 1f0 -0.000455 0.000304 0.000501 -0.000144 0.001145 -0.001297 35O 1f+1 -0.000060 0.000524 -0.000622 0.000174 0.000321 -0.000324 35O 1f-1 -0.000779 0.000071 0.000025 -0.000072 0.000658 -0.000814 35O 1f+2 0.000440 0.000056 -0.000544 0.000521 -0.000866 0.001188 35O 1f-2 0.000254 -0.000576 -0.000794 0.000184 -0.000909 0.000544 35O 1f+3 0.000069 -0.000236 0.000011 -0.000191 -0.000882 0.000645 35O 1f-3 0.000052 0.001188 0.000105 -0.000558 0.000748 0.000023 180 181 182 183 184 185 0.45504 0.45583 0.45821 0.46266 0.46523 0.46708 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.008888 0.000654 0.014473 -0.003911 0.001782 -0.000277 0Cu 2s 0.025123 -0.005708 -0.046037 0.012290 -0.006151 0.000652 0Cu 3s -0.075105 -0.001126 0.113528 -0.030945 0.013162 -0.002570 0Cu 4s -0.070766 0.050803 0.179557 -0.046726 0.028596 -0.000577 0Cu 5s 1.232106 -0.768520 -1.166669 0.394874 0.174032 -0.046784 0Cu 6s 0.405606 -0.141464 -1.935672 0.393136 -0.294761 0.087143 0Cu 1pz 0.006050 0.002132 -0.017283 -0.004719 -0.001230 0.030415 0Cu 1px -0.021792 0.009256 0.043062 -0.015773 0.007265 0.008780 0Cu 1py -0.008211 -0.004374 0.006020 0.002414 0.008107 0.006837 0Cu 2pz -0.017352 -0.005934 0.050112 0.013434 0.003389 -0.087504 0Cu 2px 0.063054 -0.026525 -0.124954 0.045416 -0.021028 -0.025176 0Cu 2py 0.023306 0.012714 -0.017395 -0.007063 -0.023574 -0.018909 0Cu 3pz -0.004278 -0.003558 0.006292 0.002519 0.003108 -0.019664 0Cu 3px 0.007755 -0.006825 -0.016887 0.008996 -0.004773 -0.006671 0Cu 3py 0.008999 0.001002 -0.003662 0.000289 -0.000400 -0.012836 0Cu 1dz2 -0.010419 0.004420 0.005449 0.001862 0.001226 -0.003269 0Cu 1dxz 0.008630 -0.002494 0.023432 -0.005391 0.002559 -0.003139 0Cu 1dyz -0.003793 -0.001789 0.001832 -0.000082 -0.002559 -0.000742 0Cu 1dx2y2 0.005305 0.003972 -0.033676 0.012572 -0.017378 -0.003759 0Cu 1dxy 0.021030 -0.002509 -0.003781 -0.005045 0.009065 -0.003485 0Cu 2dz2 -0.002978 0.002049 0.004707 0.000724 0.004281 -0.000449 0Cu 2dxz 0.011677 -0.001230 0.013718 -0.003632 0.003263 -0.006456 0Cu 2dyz 0.000632 -0.000727 0.000176 0.000256 -0.000985 -0.005400 0Cu 2dx2y2 -0.004024 0.000536 -0.016906 0.006592 -0.012612 -0.006339 0Cu 2dxy 0.006179 0.000663 -0.002062 -0.004864 0.003840 -0.001481 0Cu 3dz2 -0.008695 -0.011159 -0.025735 0.009584 -0.030925 0.004213 0Cu 3dxz -0.049142 -0.010074 -0.041550 0.006688 -0.011977 0.041164 0Cu 3dyz -0.018783 -0.002689 -0.000440 0.001630 -0.008958 0.060756 0Cu 3dx2y2 0.031729 0.025945 0.043887 -0.018569 0.036179 0.036743 0Cu 3dxy 0.027782 -0.005558 0.010263 0.020441 0.009019 0.013063 0Cu 4pz 0.214802 0.033958 -0.216398 0.066467 -0.055016 0.477824 0Cu 4px -0.499088 0.230018 0.693993 -0.247293 0.070880 0.151853 0Cu 4py -0.242526 -0.013617 0.147555 -0.029321 -0.077593 0.217612 0Cu 4dz2 -0.807910 0.002988 -0.253816 -0.173090 -0.406644 0.413433 0Cu 4dxz -1.229212 -0.123903 -0.384081 0.148131 -0.637459 -0.735584 0Cu 4dyz -0.160348 0.024080 -0.216255 0.090450 -0.271853 0.779503 0Cu 4dx2y2 1.833105 -0.035898 0.456460 0.113280 0.907793 0.080548 0Cu 4dxy 0.297330 0.106397 0.302245 -0.029419 0.052451 0.106829 0Cu 1f0 0.000872 0.000243 -0.000830 0.000133 -0.000591 0.000775 0Cu 1f+1 -0.000536 0.000054 0.000736 -0.000277 -0.000173 0.000272 0Cu 1f-1 0.000073 0.000072 0.000427 0.000408 -0.000068 -0.000970 0Cu 1f+2 -0.000608 0.000345 0.001163 -0.000657 -0.000088 0.000711 0Cu 1f-2 -0.000447 0.000156 0.000590 -0.000135 -0.000180 -0.000649 0Cu 1f+3 -0.000804 -0.000025 0.001381 -0.000081 0.000297 -0.000159 0Cu 1f-3 -0.001112 -0.000030 0.000814 -0.000415 -0.000006 0.000266 1Cu 1s 0.008388 -0.002964 -0.014465 0.003890 -0.001708 -0.000002 1Cu 2s -0.025226 0.004911 0.046043 -0.012162 0.006119 -0.000103 1Cu 3s 0.068264 -0.031015 -0.113412 0.030883 -0.012231 -0.000203 1Cu 4s 0.084707 0.017281 -0.179818 0.045767 -0.030102 0.001298 1Cu 5s -1.434279 -0.230170 1.164557 -0.386011 -0.119301 -0.130966 1Cu 6s -0.427892 0.035922 1.947695 -0.385147 0.270896 0.084461 1Cu 1pz 0.005841 -0.005061 -0.017397 -0.005458 0.003001 -0.029011 1Cu 1px -0.023174 0.000303 0.043066 -0.015822 0.008596 -0.009260 1Cu 1py -0.005920 0.007401 0.005763 0.001341 0.009538 -0.005632 1Cu 2pz -0.016824 0.014347 0.050476 0.015528 -0.008835 0.083443 1Cu 2px 0.066980 -0.001094 -0.124951 0.045548 -0.024813 0.026553 1Cu 2py 0.016710 -0.021297 -0.016716 -0.004035 -0.027468 0.015417 1Cu 3pz -0.003325 0.005485 0.005966 0.003355 0.000954 0.019236 1Cu 3px 0.009279 0.002814 -0.017043 0.009127 -0.006098 0.006824 1Cu 3py 0.007739 -0.004403 -0.002835 0.001646 -0.003878 0.012715 1Cu 1dz2 0.011375 0.000729 -0.005910 -0.002048 -0.000812 -0.003301 1Cu 1dxz -0.008695 0.000673 -0.023340 0.005453 -0.002389 -0.003199 1Cu 1dyz 0.003028 -0.003333 -0.001899 0.000257 0.002713 -0.000029 1Cu 1dx2y2 -0.003081 0.006731 0.033714 -0.012776 0.017896 -0.002936 1Cu 1dxy -0.020415 0.005710 0.003729 0.004724 -0.008394 -0.004522 1Cu 2dz2 0.003595 0.000857 -0.004905 -0.000745 -0.004392 -0.001053 1Cu 2dxz -0.011040 0.003118 -0.013859 0.003677 -0.002334 -0.006886 1Cu 2dyz -0.000554 -0.000634 -0.000369 -0.000250 0.001986 -0.005044 1Cu 2dx2y2 0.004109 -0.000419 0.016781 -0.006822 0.013740 -0.005335 1Cu 2dxy -0.005449 0.003064 0.002229 0.004739 -0.003846 -0.001810 1Cu 3dz2 0.003047 -0.012114 0.026334 -0.009652 0.031342 0.008740 1Cu 3dxz 0.040324 -0.027413 0.042849 -0.006597 0.005320 0.042264 1Cu 3dyz 0.013887 -0.008181 0.002053 -0.000525 -0.001155 0.061283 1Cu 3dx2y2 -0.019514 0.034694 -0.043190 0.019533 -0.043033 0.032891 1Cu 3dxy -0.028075 0.004549 -0.011324 -0.020226 -0.009257 0.011057 1Cu 4pz 0.201539 -0.125094 -0.213576 0.048376 0.003454 -0.466528 1Cu 4px -0.538875 -0.011076 0.695290 -0.248569 0.104223 -0.175723 1Cu 4py -0.216377 0.104773 0.134125 -0.054806 -0.014622 -0.232960 1Cu 4dz2 0.733218 -0.299080 0.255138 0.193894 0.353793 0.492739 1Cu 4dxz 1.109425 -0.566244 0.390572 -0.166428 0.774638 -0.597367 1Cu 4dyz 0.148266 -0.030827 0.261452 -0.067186 0.152796 0.834264 1Cu 4dx2y2 -1.704797 0.630703 -0.440747 -0.113273 -0.956458 -0.067919 1Cu 4dxy -0.242184 0.209548 -0.301107 0.010280 -0.053688 0.106721 1Cu 1f0 0.000745 -0.000590 -0.000853 0.000153 -0.000467 -0.000803 1Cu 1f+1 -0.000511 0.000165 0.000728 -0.000287 -0.000118 -0.000326 1Cu 1f-1 0.000004 -0.000066 0.000418 0.000454 -0.000193 0.000905 1Cu 1f+2 -0.000646 -0.000080 0.001165 -0.000653 0.000004 -0.000752 1Cu 1f-2 -0.000488 0.000031 0.000621 -0.000099 -0.000270 0.000589 1Cu 1f+3 -0.000751 0.000357 0.001370 -0.000096 0.000278 0.000140 1Cu 1f-3 -0.001003 0.000445 0.000803 -0.000426 0.000018 -0.000291 2C 1s 0.002709 -0.002143 0.003595 -0.005053 -0.019630 -0.007839 2C 2s 0.006208 -0.003141 0.007825 -0.010574 -0.042237 -0.017079 2C 3s 0.001382 -0.044652 0.007378 -0.004585 -0.031316 -0.015110 2C 4s -0.075067 0.406531 -0.161948 0.285620 0.983233 0.362510 2C 5s -0.313724 -3.697440 -0.348701 -3.024116 -2.694015 -0.161460 2C 1pz 0.059221 0.033834 0.051169 0.034499 -0.065693 -0.109224 2C 1px -0.032430 0.059922 -0.013952 0.029186 -0.091903 0.052932 2C 1py -0.064931 -0.123340 -0.061096 -0.059566 0.099175 0.122893 2C 2pz 0.260471 0.200209 0.196224 0.081443 -0.294338 -0.400596 2C 2px -0.156723 0.270353 -0.046103 0.112426 -0.392794 0.216234 2C 2py -0.278177 -0.482176 -0.262021 -0.302379 0.391568 0.498297 2C 3pz -0.405156 -1.053159 -0.295155 -0.645751 0.212160 0.801553 2C 3px -0.014265 -0.595645 -0.231636 -0.198618 0.407378 -0.095386 2C 3py 0.304228 0.561705 0.306846 -0.066899 -1.189729 -1.152872 2C 1dz2 0.001447 0.003435 -0.000371 0.000152 -0.003135 -0.002313 2C 1dxz 0.001133 0.003954 0.003513 -0.000089 -0.002974 -0.001271 2C 1dyz -0.001479 -0.002993 -0.002587 -0.001756 0.006171 0.003844 2C 1dx2y2 0.000634 -0.000255 0.000144 -0.000211 0.000648 -0.002066 2C 1dxy -0.002314 -0.000983 0.000229 -0.001177 0.002853 0.005397 2C 2dz2 -0.021116 -0.010101 -0.021547 -0.079554 -0.023593 0.024350 2C 2dxz -0.013176 -0.026649 -0.017947 -0.049723 0.012215 -0.027336 2C 2dyz 0.020467 0.046429 0.022413 0.034495 -0.052370 -0.008412 2C 2dx2y2 -0.019443 -0.014443 -0.011928 -0.017973 -0.009574 0.000534 2C 2dxy 0.021981 0.001375 0.018248 0.007369 -0.003352 -0.044201 2C 1f0 -0.005256 -0.000098 -0.003413 -0.001969 0.002130 0.010221 2C 1f+1 0.006507 0.005702 0.004411 0.004127 -0.005431 -0.010543 2C 1f-1 -0.001522 -0.001017 -0.002499 -0.002623 0.009731 0.003536 2C 1f+2 -0.002654 -0.010968 -0.003622 -0.006089 0.007661 0.002420 2C 1f-2 -0.006195 -0.001817 -0.005021 -0.001023 0.011458 0.008398 2C 1f+3 -0.002440 -0.001844 -0.000372 -0.003325 -0.007928 0.002503 2C 1f-3 0.002197 0.010729 0.002891 0.008033 -0.001909 -0.002551 3C 1s 0.012212 -0.003839 0.010096 0.018376 -0.000007 0.003981 3C 2s 0.026399 -0.006859 0.021541 0.039405 0.000158 0.008564 3C 3s 0.004159 -0.045677 0.016333 0.037943 0.001457 0.010313 3C 4s -0.491589 0.485491 -0.510652 -0.958776 0.046336 -0.178622 3C 5s 1.687231 -3.306399 3.030654 2.273926 -1.489781 -0.304012 3C 1pz 0.083421 -0.155263 0.027379 -0.129351 -0.028222 -0.085503 3C 1px -0.027022 0.002011 -0.022746 -0.021676 -0.032501 0.010921 3C 1py 0.002606 -0.058317 -0.018100 -0.109910 -0.045297 -0.067370 3C 2pz 0.378856 -0.618013 0.134289 -0.536028 -0.152194 -0.358405 3C 2px -0.115719 0.029308 -0.072531 -0.096145 -0.164833 0.035951 3C 2py -0.072330 -0.287809 -0.106532 -0.447171 -0.156729 -0.226411 3C 3pz -0.338928 0.890246 0.247886 1.250460 -0.074701 0.789626 3C 3px 0.124829 -0.030570 0.205753 0.368524 0.052405 0.143250 3C 3py -0.356742 1.071969 -0.479993 0.515203 0.325621 0.637935 3C 1dz2 0.001893 -0.003442 -0.000518 -0.001162 0.000649 -0.001214 3C 1dxz -0.001644 0.002076 0.000513 0.000327 -0.000114 0.000090 3C 1dyz -0.001478 0.004332 0.001076 0.007581 0.001507 0.003460 3C 1dx2y2 0.002475 -0.004598 0.000672 -0.004721 0.000498 -0.001726 3C 1dxy 0.000523 -0.000321 -0.000782 0.001796 0.000391 0.002106 3C 2dz2 -0.023602 0.029049 -0.018898 -0.004259 0.044697 0.012669 3C 2dxz 0.021500 -0.001632 0.000044 0.000149 0.011969 -0.016520 3C 2dyz -0.023230 -0.045461 -0.010508 -0.048723 -0.053433 -0.012402 3C 2dx2y2 -0.027746 0.011191 -0.035361 0.012244 0.059558 0.011457 3C 2dxy -0.018098 -0.003932 0.001677 -0.019495 0.009805 -0.004575 3C 1f0 -0.000225 0.002820 0.000383 0.007320 0.004908 0.003410 3C 1f+1 -0.011382 0.013904 -0.006231 0.000969 0.004566 0.005219 3C 1f-1 -0.002743 -0.003513 -0.002212 -0.009340 -0.003777 -0.003408 3C 1f+2 0.002569 0.000663 0.003714 0.014021 0.002413 0.005861 3C 1f-2 0.002744 -0.010134 0.001554 -0.007278 -0.003353 -0.005418 3C 1f+3 0.000855 0.000818 -0.001926 -0.003917 0.001700 -0.001941 3C 1f-3 -0.000161 -0.006348 -0.001078 -0.008000 -0.002818 -0.003404 4C 1s 0.003468 0.009460 -0.002679 0.002178 0.012902 0.005734 4C 2s 0.007269 0.020387 -0.005740 0.005321 0.026970 0.012019 4C 3s -0.010324 0.012025 0.007739 -0.020011 -0.015941 0.034030 4C 4s -0.062583 -0.490885 0.073819 -0.007619 -0.470500 -0.473205 4C 5s 0.941382 2.584961 0.083589 1.604992 2.314646 -0.715556 4C 1pz 0.022431 -0.053756 0.000854 0.040772 0.029513 0.009402 4C 1px -0.059837 0.010530 0.035743 0.005517 0.006878 0.005690 4C 1py -0.040570 -0.010028 0.001356 -0.036548 -0.034441 -0.038951 4C 2pz 0.156993 -0.059466 -0.110236 0.128233 0.069153 0.010617 4C 2px -0.353968 0.045509 0.399265 -0.055982 0.014139 -0.081430 4C 2py -0.148593 -0.008670 0.044309 -0.165426 -0.049375 -0.109218 4C 3pz -0.455243 -1.193841 -0.969136 -1.385384 -0.276511 -0.008246 4C 3px 0.819370 -0.461360 1.304188 -0.624227 0.834494 -0.257789 4C 3py 0.432315 -0.888737 0.166021 -0.375620 0.456443 0.202365 4C 1dz2 -0.003120 -0.005946 -0.005215 -0.000113 0.004891 0.004557 4C 1dxz -0.004340 -0.004877 0.004384 -0.002772 0.005839 0.000932 4C 1dyz 0.001110 0.000467 0.001256 -0.000463 -0.006504 -0.001983 4C 1dx2y2 0.001234 -0.000199 0.000387 0.000635 0.002103 0.002654 4C 1dxy 0.001512 0.000427 0.005839 -0.000741 -0.000468 -0.002680 4C 2dz2 -0.004144 -0.043446 -0.072869 0.034765 0.026217 0.072830 4C 2dxz -0.081179 -0.031196 0.090963 0.002123 -0.010433 -0.000961 4C 2dyz 0.004657 -0.034837 -0.002850 -0.004369 0.045365 -0.026811 4C 2dx2y2 0.030276 -0.023335 -0.005567 -0.008113 0.071808 -0.026446 4C 2dxy -0.047318 -0.016466 0.039389 -0.016532 0.029273 0.034784 4C 1f0 -0.000693 0.002450 -0.000882 0.003657 -0.002081 -0.000186 4C 1f+1 -0.002848 0.002303 0.003269 -0.000076 -0.001468 0.005784 4C 1f-1 0.002501 0.002696 -0.003014 0.000003 0.000257 0.001209 4C 1f+2 0.007634 -0.001192 -0.001479 0.004296 0.002625 -0.002678 4C 1f-2 -0.002165 0.001899 0.006166 0.000353 -0.000601 0.003550 4C 1f+3 0.004477 -0.000193 -0.002590 -0.000840 0.002201 0.002738 4C 1f-3 0.002247 0.000955 -0.004221 0.000811 -0.002088 0.005533 5C 1s -0.007076 0.008117 -0.007630 -0.013108 -0.001355 -0.004613 5C 2s -0.015069 0.017383 -0.016382 -0.027503 -0.002093 -0.010024 5C 3s 0.022543 0.007752 0.016175 0.010201 -0.009499 -0.019508 5C 4s 0.134701 -0.381641 0.202853 0.521859 0.059778 0.347296 5C 5s -1.453681 2.413330 -1.934182 -1.918517 0.412596 0.976250 5C 1pz 0.002613 -0.002847 0.006005 0.033894 -0.043236 0.041203 5C 1px -0.056781 0.005416 0.015396 -0.001136 -0.016955 -0.016646 5C 1py -0.036834 0.051115 0.002340 0.011539 -0.049788 -0.011541 5C 2pz 0.110780 -0.020517 -0.083214 0.059177 -0.142248 0.047067 5C 2px -0.364230 0.060148 0.359196 -0.084673 -0.097339 0.078179 5C 2py -0.138147 0.058544 0.109180 0.024036 -0.111918 -0.019162 5C 3pz -0.164891 -0.457952 0.058104 -0.188550 -0.125428 -0.213856 5C 3px 0.777620 -0.572596 1.654231 -0.306697 0.427100 -0.034731 5C 3py 0.220062 0.713291 -0.724565 0.153826 1.206453 0.014734 5C 1dz2 -0.001301 0.004189 -0.002696 0.004712 -0.001138 0.002640 5C 1dxz 0.002008 -0.001052 0.005959 -0.000063 0.001323 0.001648 5C 1dyz -0.001825 -0.002928 0.001636 -0.008026 -0.000146 -0.001131 5C 1dx2y2 -0.006207 0.006613 0.003037 0.006148 0.000489 0.001822 5C 1dxy -0.001183 0.001847 -0.008872 0.000802 -0.002057 -0.003291 5C 2dz2 0.045449 0.023680 -0.014121 0.075425 0.002664 0.000909 5C 2dxz -0.065568 0.030106 0.056442 0.031432 0.007164 0.019489 5C 2dyz 0.042668 0.021909 0.064617 0.026439 0.029474 0.026837 5C 2dx2y2 -0.016213 0.057643 0.075971 -0.020750 -0.026404 0.084153 5C 2dxy 0.080302 0.032293 -0.078720 0.033894 0.009153 -0.052639 5C 1f0 -0.003551 -0.001208 0.002849 0.000818 -0.000387 0.001429 5C 1f+1 0.005293 -0.000578 -0.002995 0.002526 0.001319 -0.005393 5C 1f-1 -0.002474 0.002308 0.002014 0.000551 0.004436 0.002152 5C 1f+2 0.001431 -0.001810 0.001589 -0.000546 0.000462 0.001389 5C 1f-2 0.003702 -0.002272 -0.008232 0.001742 0.001910 -0.000494 5C 1f+3 0.004881 0.001605 -0.000108 0.000931 0.002646 -0.003719 5C 1f-3 -0.001945 -0.000037 0.003196 -0.001644 -0.000570 0.003938 6C 1s 0.009845 0.005322 0.007226 0.012884 0.001548 -0.004710 6C 2s 0.020995 0.011412 0.015484 0.027021 0.002575 -0.010302 6C 3s -0.016984 0.015118 -0.016457 -0.010448 0.009891 -0.018786 6C 4s -0.283430 -0.317491 -0.179028 -0.512613 -0.073409 0.354540 6C 5s 2.279629 1.769981 1.913651 1.916176 -0.697343 0.826169 6C 1pz 0.004001 0.001887 0.003014 0.032429 -0.036295 -0.048164 6C 1px -0.054091 0.016642 0.016129 0.000033 -0.020305 0.012125 6C 1py -0.054669 -0.034461 0.003028 0.013495 -0.050657 0.002105 6C 2pz 0.109914 -0.025253 -0.084032 0.059673 -0.138017 -0.064878 6C 2px -0.359918 0.085593 0.343618 -0.090136 -0.070872 -0.109358 6C 2py -0.153253 -0.001584 0.106997 0.023812 -0.108064 -0.006476 6C 3pz 0.018569 0.490939 0.052237 -0.182694 -0.217475 0.207241 6C 3px 0.928530 0.267953 1.614063 -0.312741 0.413645 0.056530 6C 3py -0.054300 -0.746268 -0.667661 0.148265 1.277799 0.174931 6C 1dz2 0.002573 0.003314 0.002619 -0.004740 0.000701 0.002936 6C 1dxz -0.002192 -0.000404 -0.005755 0.000197 -0.001802 0.001650 6C 1dyz 0.000650 -0.003275 -0.001611 0.008189 0.000155 -0.001209 6C 1dx2y2 0.008295 0.003609 -0.002976 -0.006101 -0.000899 0.002276 6C 1dxy 0.001824 0.001497 0.008569 -0.001167 0.002556 -0.003051 6C 2dz2 -0.032067 0.038609 0.012656 -0.076374 -0.003283 0.002531 6C 2dxz 0.071122 -0.000233 -0.054394 -0.029313 -0.012851 0.023205 6C 2dyz -0.031426 0.034214 -0.062509 -0.025505 -0.037964 0.022385 6C 2dx2y2 0.037111 0.046100 -0.070095 0.022280 0.008978 0.087819 6C 2dxy -0.061650 0.060525 0.072030 -0.037907 0.007219 -0.057210 6C 1f0 -0.002741 0.002510 0.002652 0.000630 0.000162 -0.001654 6C 1f+1 0.005110 -0.001433 -0.002582 0.002704 0.000425 0.005587 6C 1f-1 -0.003034 -0.001107 0.001960 0.000527 0.004767 -0.001525 6C 1f+2 0.002093 0.001144 0.001685 -0.000543 0.000410 -0.001345 6C 1f-2 0.004362 0.000572 -0.007988 0.001851 0.001238 0.001067 6C 1f+3 0.003877 -0.003346 0.000301 0.001164 0.001979 0.004159 6C 1f-3 -0.001613 0.000729 0.003098 -0.001630 -0.000307 -0.004051 7C 1s 0.000579 0.009763 0.002963 -0.002271 -0.013650 0.003872 7C 2s 0.001458 0.020955 0.006345 -0.005530 -0.028481 0.008181 7C 3s 0.013177 0.007846 -0.005494 0.021085 0.008663 0.035556 7C 4s -0.132057 -0.466219 -0.107468 0.007625 0.545597 -0.402439 7C 5s 0.228212 2.657696 -0.103516 -1.658601 -2.240993 -0.928424 7C 1pz 0.041013 0.041806 0.000897 0.039517 0.030542 -0.006237 7C 1px -0.057640 0.015051 0.036897 0.005403 0.005528 -0.006323 7C 1py -0.034258 0.023592 0.003511 -0.036259 -0.039808 0.034958 7C 2pz 0.169045 -0.004838 -0.106555 0.126678 0.069701 0.003243 7C 2px -0.346113 0.096554 0.396138 -0.047449 -0.000372 0.067184 7C 2py -0.139062 0.060145 0.046636 -0.162084 -0.064049 0.103318 7C 3pz 0.104868 1.227869 -0.926636 -1.407971 -0.271786 0.086102 7C 3px 0.933989 0.115985 1.316433 -0.601068 0.774354 0.416360 7C 3py 0.795149 0.649004 0.200656 -0.384122 0.469589 -0.063379 7C 1dz2 0.000436 -0.006498 0.005229 0.000261 -0.005153 0.003457 7C 1dxz 0.002313 -0.006284 -0.003955 0.002917 -0.006323 0.000361 7C 1dyz -0.000915 0.000924 -0.001490 0.000528 0.006465 -0.001081 7C 1dx2y2 -0.001106 -0.000035 -0.000146 -0.000448 -0.002525 0.002722 7C 1dxy -0.001009 0.001139 -0.005859 0.000541 0.000864 -0.002395 7C 2dz2 -0.015226 -0.044300 0.076439 -0.029791 -0.035011 0.068218 7C 2dxz 0.065315 -0.058162 -0.088186 -0.005272 0.014260 0.005361 7C 2dyz -0.017435 -0.030569 0.000198 0.002976 -0.036064 -0.035260 7C 2dx2y2 -0.036293 -0.007862 0.002769 0.005458 -0.064534 -0.039962 7C 2dxy 0.037072 -0.035195 -0.035879 0.017733 -0.038501 0.032645 7C 1f0 -0.001534 -0.001985 -0.000998 0.003812 -0.001943 -0.000160 7C 1f+1 -0.003382 -0.001022 0.003004 -0.000283 -0.000559 -0.006137 7C 1f-1 0.001335 -0.003448 -0.003001 -0.000083 0.000500 -0.000994 7C 1f+2 0.007595 -0.001634 -0.001039 0.004205 0.002052 0.003148 7C 1f-2 -0.002604 -0.000948 0.006025 0.000346 0.000091 -0.003881 7C 1f+3 0.004335 -0.001466 -0.002514 -0.001003 0.002672 -0.002188 7C 1f-3 0.001946 -0.001725 -0.004463 0.000567 -0.001195 -0.005661 8C 1s -0.013077 0.000440 -0.009805 -0.018361 -0.000226 0.004665 8C 2s -0.027693 0.002302 -0.020944 -0.039390 -0.000703 0.009993 8C 3s -0.022756 -0.042072 -0.015060 -0.037070 -0.001037 0.012255 8C 4s 0.661470 0.296754 0.491198 0.952992 -0.046797 -0.230042 8C 5s -2.861911 -2.540415 -2.914629 -2.266828 1.732989 0.070389 8C 1pz 0.134123 0.110578 0.027484 -0.130931 -0.040827 0.085831 8C 1px -0.023710 0.006091 -0.020039 -0.018806 -0.036080 -0.014365 8C 1py 0.022959 0.049733 -0.015383 -0.108739 -0.055797 0.063875 8C 2pz 0.575606 0.422246 0.134420 -0.541066 -0.205637 0.354907 8C 2px -0.110186 0.006496 -0.061922 -0.083195 -0.179019 -0.054435 8C 2py 0.037949 0.279812 -0.097656 -0.445641 -0.193933 0.214987 8C 3pz -0.637176 -0.675478 0.221392 1.260849 0.035858 -0.854300 8C 3px 0.119610 0.007757 0.183440 0.339990 0.083400 -0.137938 8C 3py -0.726836 -0.855865 -0.481091 0.507750 0.472098 -0.601897 8C 1dz2 -0.002905 -0.002391 0.000591 0.001170 -0.000553 -0.001355 8C 1dxz 0.002189 0.001241 -0.000644 -0.000340 0.000287 0.000155 8C 1dyz 0.002908 0.003282 -0.001031 -0.007618 -0.001973 0.003582 8C 1dx2y2 -0.004113 -0.003247 -0.000791 0.004714 -0.000058 -0.002020 8C 1dxy -0.000694 -0.000212 0.000891 -0.001571 -0.000758 0.001972 8C 2dz2 0.031411 0.017775 0.017108 0.004289 -0.044181 0.004295 8C 2dxz -0.019914 0.006730 0.000394 -0.000818 -0.012094 -0.018562 8C 2dyz 0.004206 -0.049501 0.011882 0.049923 0.052700 -0.004678 8C 2dx2y2 0.029981 -0.000360 0.036318 -0.011446 -0.063536 0.002478 8C 2dxy 0.015061 -0.009642 -0.003929 0.018893 -0.005145 -0.005946 8C 1f0 -0.001675 -0.002460 -0.000053 0.007158 0.005792 -0.003067 8C 1f+1 -0.015708 -0.008654 -0.005994 0.001118 0.005261 -0.004491 8C 1f-1 -0.001239 0.004106 -0.002080 -0.009535 -0.004414 0.003236 8C 1f+2 0.002554 -0.001129 0.003494 0.014016 0.003140 -0.006040 8C 1f-2 0.006398 0.008134 0.001672 -0.006997 -0.004132 0.004905 8C 1f+3 0.000042 -0.001324 -0.002116 -0.003670 0.002340 0.002194 8C 1f-3 0.002209 0.005813 -0.001168 -0.008177 -0.003039 0.003277 9C 1s -0.003262 -0.000917 -0.003289 0.004732 0.020590 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0.003270 0.007959 -0.001966 33O 1f0 -0.000213 -0.000093 0.000629 -0.000456 -0.000535 0.000500 33O 1f+1 -0.001452 0.000093 0.001506 -0.000709 -0.000360 -0.000154 33O 1f-1 -0.000310 -0.000255 -0.000762 0.000181 -0.000272 0.000382 33O 1f+2 0.000888 -0.000274 -0.001302 0.000446 -0.000243 0.000107 33O 1f-2 -0.000451 0.000030 0.000801 -0.000264 0.000362 0.000380 33O 1f+3 0.000149 -0.000196 -0.000431 0.000113 -0.000021 0.000310 33O 1f-3 -0.000504 -0.000138 0.000602 0.000014 0.000598 -0.000119 34O 1s -0.000486 -0.004978 0.002689 -0.001580 0.001633 -0.003754 34O 2s -0.000925 -0.012222 0.007009 -0.003677 0.004146 -0.009477 34O 3s -0.001381 0.019869 -0.021264 0.004198 -0.009472 0.024218 34O 4s 0.067859 0.027645 -0.003341 0.031348 0.008151 -0.008575 34O 5s -0.745486 0.338988 0.539211 -0.513612 -0.201880 -0.028426 34O 1pz -0.018968 0.007427 0.047244 -0.038155 -0.010090 0.011254 34O 1px 0.036634 0.012282 0.011861 0.025721 0.009970 -0.004317 34O 1py 0.051164 0.002603 -0.039239 0.022937 0.013185 0.020467 34O 2pz -0.012103 0.017331 0.043608 -0.054278 -0.019439 0.013030 34O 2px -0.007050 0.036546 0.049851 0.001419 -0.001980 -0.034876 34O 2py 0.075367 -0.022484 -0.022452 0.057041 0.061322 0.025051 34O 3pz 0.112896 -0.133224 0.064932 0.050380 0.129062 -0.014477 34O 3px -0.189683 -0.002260 0.492334 -0.099567 0.091906 -0.334589 34O 3py -0.114504 0.300198 -0.337590 -0.159725 -0.399872 0.177497 34O 1dz2 -0.001313 0.000856 0.001940 0.000547 0.000396 -0.000059 34O 1dxz -0.000823 -0.000285 0.002020 -0.000103 -0.000321 -0.001311 34O 1dyz 0.001189 0.000763 -0.002225 0.000566 -0.000469 0.000978 34O 1dx2y2 0.002651 -0.001132 -0.005348 0.000595 -0.000686 0.002867 34O 1dxy -0.001565 -0.001146 0.000759 0.002712 0.000209 -0.000075 34O 2dz2 0.013760 0.001725 -0.006536 0.005132 0.001253 0.017175 34O 2dxz 0.007181 -0.000218 0.003538 0.004941 0.003075 -0.000595 34O 2dyz 0.010252 -0.005194 -0.004186 0.006302 0.001021 -0.008481 34O 2dx2y2 -0.012313 0.002223 0.007896 -0.007590 0.000049 -0.007434 34O 2dxy 0.004063 0.000238 -0.006666 0.003025 -0.006582 0.009516 34O 1f0 -0.000006 -0.000065 -0.000399 -0.000046 0.000088 0.000200 34O 1f+1 0.001035 -0.000203 -0.001209 -0.000046 0.000091 0.000713 34O 1f-1 -0.000401 -0.000072 0.000485 0.000357 -0.000175 -0.000019 34O 1f+2 0.000141 0.000161 0.000361 0.000337 0.000010 -0.000012 34O 1f-2 -0.000214 0.000163 -0.000027 0.000365 -0.000188 0.000178 34O 1f+3 0.000980 -0.000609 -0.000419 0.000416 0.000051 0.000530 34O 1f-3 -0.000678 0.000496 0.001554 -0.000691 0.000402 -0.001035 35O 1s 0.000821 -0.003844 0.002027 -0.001022 0.002706 -0.005696 35O 2s 0.001572 -0.009325 0.005487 -0.002536 0.006339 -0.013156 35O 3s 0.006660 0.012017 -0.020193 0.005200 -0.005525 0.006779 35O 4s -0.040609 0.040548 0.005439 0.014398 -0.053455 0.113993 35O 5s -0.098219 0.231528 0.503069 -0.246631 0.402096 0.230804 35O 1pz -0.027033 0.007231 0.063432 -0.031452 0.032097 -0.022653 35O 1px -0.027381 0.030902 -0.001200 0.008077 -0.041212 0.021751 35O 1py -0.021322 0.013545 0.014473 -0.021462 0.009527 -0.042205 35O 2pz -0.049418 0.048522 0.023691 -0.060391 0.048442 -0.046443 35O 2px -0.068167 0.062194 0.028260 -0.006650 -0.042533 0.033292 35O 2py -0.026985 0.034005 0.007565 -0.026454 0.015399 -0.051780 35O 3pz 0.194179 -0.395152 0.490922 0.141803 0.029092 0.178736 35O 3px -0.097888 0.062436 0.529058 -0.084073 0.071272 0.363791 35O 3py -0.022653 -0.116700 0.474515 -0.040649 0.094731 0.281565 35O 1dz2 -0.001703 0.000961 0.004163 -0.001215 0.000181 0.000360 35O 1dxz 0.000432 0.002489 -0.001013 -0.000217 0.002330 -0.001910 35O 1dyz -0.001002 0.000350 0.001503 -0.000694 0.001410 -0.001660 35O 1dx2y2 0.001443 -0.000818 -0.003340 0.001480 0.000588 0.000592 35O 1dxy 0.001318 -0.001058 -0.004110 -0.000017 0.000435 -0.002210 35O 2dz2 -0.002580 0.004040 -0.006005 -0.002460 -0.001438 -0.006243 35O 2dxz 0.000754 0.003180 0.001246 0.002389 0.000734 0.000097 35O 2dyz -0.005229 0.000857 0.006799 0.002217 0.002968 -0.000085 35O 2dx2y2 -0.001692 0.000446 0.008366 -0.001280 0.010517 0.010488 35O 2dxy -0.000119 -0.004163 0.012895 0.000246 0.001041 0.018195 35O 1f0 0.000370 -0.000659 -0.000857 0.000047 -0.000559 -0.000515 35O 1f+1 0.000832 -0.000712 -0.000679 -0.000204 -0.000092 -0.000540 35O 1f-1 0.000497 -0.000415 -0.000332 -0.000203 0.000513 -0.000442 35O 1f+2 -0.000707 0.000482 0.000709 -0.000358 -0.000436 0.000033 35O 1f-2 -0.000397 0.000092 0.001122 -0.000325 0.000430 0.000744 35O 1f+3 0.000030 -0.000004 0.000232 -0.000117 -0.000451 0.000353 35O 1f-3 0.001148 -0.000338 -0.001616 0.000336 0.000430 -0.001279 186 187 188 189 190 191 0.47382 0.48222 0.48532 0.48764 0.51130 0.51567 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000048 0.001889 0.001662 -0.000766 -0.001345 0.002694 0Cu 2s -0.000450 -0.005899 -0.001225 0.000849 0.004076 -0.008639 0Cu 3s -0.001412 0.015023 0.020041 -0.008748 -0.010917 0.021052 0Cu 4s 0.006472 0.022430 -0.027454 0.009265 -0.014621 0.034998 0Cu 5s -0.129303 -0.151052 1.298626 -0.505421 -0.116815 0.102655 0Cu 6s 0.002206 -0.041101 -0.751895 0.298960 0.026475 -0.223676 0Cu 1pz -0.036710 -0.004657 0.005970 -0.000307 -0.008973 -0.014806 0Cu 1px -0.011866 0.007838 0.006060 -0.001896 -0.007735 0.000161 0Cu 1py -0.003537 -0.000149 -0.032335 0.010417 0.012322 -0.010237 0Cu 2pz 0.105033 0.012853 -0.016716 -0.000323 0.028774 0.044764 0Cu 2px 0.034023 -0.022319 -0.019219 0.005801 0.023491 -0.000634 0Cu 2py 0.009986 0.000396 0.091756 -0.029368 -0.036784 0.031828 0Cu 3pz 0.031097 0.008039 -0.009322 0.013752 -0.027998 -0.014215 0Cu 3px 0.009201 -0.008572 0.015789 -0.002570 -0.009335 0.002743 0Cu 3py 0.004478 0.000573 0.037609 -0.014460 0.006559 -0.019960 0Cu 1dz2 -0.008514 -0.002427 0.001384 0.006150 0.011584 0.006798 0Cu 1dxz 0.003306 0.014804 -0.003328 0.010655 -0.009499 -0.020596 0Cu 1dyz 0.003055 0.000304 -0.009431 -0.013157 -0.003227 -0.000589 0Cu 1dx2y2 -0.003155 -0.004293 0.014151 0.003450 -0.020098 0.019729 0Cu 1dxy 0.000856 0.009190 0.005974 -0.005665 0.001666 -0.011976 0Cu 2dz2 -0.011038 -0.006114 -0.000900 0.003161 -0.003157 -0.001330 0Cu 2dxz 0.006757 0.013423 -0.002166 0.005361 0.007936 -0.002294 0Cu 2dyz -0.001044 -0.002552 -0.006590 -0.011343 0.002844 -0.001884 0Cu 2dx2y2 -0.000279 -0.003027 0.008380 0.000673 -0.002755 0.011108 0Cu 2dxy -0.002085 0.003712 0.003573 -0.004622 -0.005437 0.006366 0Cu 3dz2 0.068368 0.048636 0.013867 0.015978 0.065217 0.023145 0Cu 3dxz -0.048748 -0.061781 -0.002277 -0.004638 -0.078524 -0.054670 0Cu 3dyz 0.040092 0.049061 0.038802 0.082550 -0.015220 0.009173 0Cu 3dx2y2 -0.006008 0.010653 0.000322 0.005892 -0.046709 -0.005162 0Cu 3dxy 0.027024 0.017537 -0.008469 0.036185 0.041506 -0.074647 0Cu 4pz -0.715909 -0.107735 0.215771 -0.237960 0.390844 0.140396 0Cu 4px -0.199328 0.201631 -0.339242 0.076834 0.172441 -0.129788 0Cu 4py -0.081923 -0.018994 -0.853619 0.319379 -0.024290 0.246617 0Cu 4dz2 -0.635527 0.401460 0.587054 -0.356472 -0.270797 0.251349 0Cu 4dxz 0.859767 0.366839 0.982753 -0.241196 -0.318261 0.676757 0Cu 4dyz 0.464177 1.924352 -0.010291 0.453839 -0.202881 0.030782 0Cu 4dx2y2 0.406958 0.561830 -1.775168 0.768640 0.455637 -0.723652 0Cu 4dxy 0.225547 0.720836 0.499088 -0.035824 0.064646 -0.244479 0Cu 1f0 -0.000359 -0.000101 0.000680 0.000119 -0.002245 0.000248 0Cu 1f+1 -0.000466 0.000760 0.000080 0.000311 -0.001061 -0.000748 0Cu 1f-1 0.001353 -0.000272 0.000037 -0.000134 0.000301 0.002070 0Cu 1f+2 -0.000878 -0.000118 0.000509 -0.000165 -0.001146 -0.000693 0Cu 1f-2 -0.000028 0.000532 0.000329 0.000040 -0.000316 0.000436 0Cu 1f+3 0.000540 0.000242 -0.000265 0.000085 0.000865 0.000070 0Cu 1f-3 0.000101 -0.000253 -0.000114 0.000004 0.000488 -0.001359 1Cu 1s 0.000073 -0.001805 0.001826 -0.000622 -0.001455 0.002616 1Cu 2s -0.000849 0.005680 -0.001709 0.000402 0.004405 -0.008189 1Cu 3s -0.000488 -0.014278 0.021383 -0.007598 -0.011818 0.020783 1Cu 4s 0.008177 -0.021976 -0.025834 0.010896 -0.015790 0.031498 1Cu 5s -0.125190 0.167619 1.275329 -0.529560 -0.096882 0.171127 1Cu 6s -0.025362 0.013664 -0.731578 0.327107 0.032961 -0.217048 1Cu 1pz 0.036470 -0.006259 -0.005657 0.000863 0.009083 0.015777 1Cu 1px 0.011131 0.007263 -0.006928 0.001200 0.008314 0.001373 1Cu 1py 0.003433 0.000430 0.031762 -0.010228 -0.012831 0.007875 1Cu 2pz -0.104362 0.017521 0.015852 -0.001219 -0.029104 -0.047692 1Cu 2px -0.031911 -0.020615 0.021686 -0.003864 -0.025130 -0.003589 1Cu 2py -0.009648 -0.001222 -0.090107 0.028811 0.038221 -0.025331 1Cu 3pz -0.030853 0.008465 0.008655 -0.014675 0.028155 0.015480 1Cu 3px -0.008644 -0.008720 -0.014845 0.003799 0.008662 -0.005816 1Cu 3py -0.004838 -0.000405 -0.037364 0.014582 -0.005920 0.025843 1Cu 1dz2 -0.008600 0.002191 0.001349 0.006347 0.011147 0.002103 1Cu 1dxz 0.003087 -0.014594 -0.002509 0.012249 -0.008986 -0.014033 1Cu 1dyz 0.003735 -0.001505 -0.009206 -0.013730 -0.002841 -0.000698 1Cu 1dx2y2 -0.004272 0.004961 0.013478 0.003471 -0.019531 0.020078 1Cu 1dxy 0.000725 -0.009293 0.006312 -0.004727 0.001117 -0.007363 1Cu 2dz2 -0.010946 0.006000 -0.001215 0.002712 -0.003505 -0.004313 1Cu 2dxz 0.006693 -0.013476 -0.001492 0.006539 0.008297 0.002146 1Cu 2dyz -0.000510 0.001196 -0.006570 -0.011776 0.003095 -0.002554 1Cu 2dx2y2 -0.000982 0.003453 0.007923 0.000567 -0.002404 0.010804 1Cu 2dxy -0.002228 -0.004123 0.003822 -0.004127 -0.005668 0.010856 1Cu 3dz2 0.066745 -0.046509 0.016558 0.020653 0.066546 0.031881 1Cu 3dxz -0.048600 0.062581 -0.005070 -0.009006 -0.079485 -0.066554 1Cu 3dyz 0.037397 -0.037502 0.040845 0.085979 -0.015918 0.014146 1Cu 3dx2y2 -0.004294 -0.010311 0.001504 0.006741 -0.047860 -0.003272 1Cu 3dxy 0.027469 -0.012792 -0.008031 0.036421 0.041260 -0.093041 1Cu 4pz 0.715679 -0.124736 -0.198088 0.250684 -0.401132 -0.203117 1Cu 4px 0.188489 0.202123 0.316030 -0.102160 -0.157729 0.180373 1Cu 4py 0.089170 0.001312 0.854182 -0.323493 0.013145 -0.387410 1Cu 4dz2 -0.644393 -0.385026 0.616603 -0.318691 -0.276928 0.206449 1Cu 4dxz 0.823141 -0.361668 1.018480 -0.203352 -0.330587 0.665240 1Cu 4dyz 0.427764 -1.912728 0.098353 0.615455 -0.192254 0.040193 1Cu 4dx2y2 0.438246 -0.602280 -1.756772 0.788656 0.480861 -0.645220 1Cu 4dxy 0.230151 -0.708382 0.523252 0.018694 0.072654 -0.257475 1Cu 1f0 0.000356 -0.000160 -0.000652 -0.000117 0.002259 -0.000285 1Cu 1f+1 0.000466 0.000721 -0.000138 -0.000369 0.001080 0.000796 1Cu 1f-1 -0.001359 -0.000196 0.000014 0.000142 -0.000320 -0.002239 1Cu 1f+2 0.000843 -0.000160 -0.000506 0.000167 0.001180 0.000664 1Cu 1f-2 0.000038 0.000543 -0.000335 -0.000102 0.000314 -0.000454 1Cu 1f+3 -0.000533 0.000269 0.000242 -0.000110 -0.000862 -0.000174 1Cu 1f-3 -0.000118 -0.000257 0.000105 0.000027 -0.000467 0.001578 2C 1s -0.006091 0.003805 0.008817 0.018803 -0.004161 0.005729 2C 2s -0.013089 0.008362 0.018333 0.039220 -0.009900 0.012756 2C 3s -0.009445 0.006585 0.030087 0.035594 0.017687 -0.009856 2C 4s 0.279789 -0.175471 -0.577273 -1.080473 -0.003323 -0.142756 2C 5s -0.636788 -1.153413 6.523751 9.267992 -0.123462 2.987459 2C 1pz -0.007090 -0.015313 0.028481 0.024322 -0.029185 -0.015615 2C 1px -0.140294 0.040944 -0.070728 0.029956 0.049583 0.073609 2C 1py 0.039843 0.040055 0.010981 -0.000936 0.005693 0.028620 2C 2pz -0.026380 -0.057247 0.123846 0.227978 -0.151567 0.021889 2C 2px -0.549774 0.157786 -0.272627 0.148613 0.116755 0.244947 2C 2py 0.152561 0.140620 0.053871 0.079422 -0.036357 0.137496 2C 3pz 0.005338 -0.454174 1.716377 1.668631 0.102760 1.071383 2C 3px 0.986087 -0.019720 0.735214 0.400484 -0.659284 -0.052427 2C 3py -0.525672 -0.472978 0.494987 0.980363 -0.169982 0.246303 2C 1dz2 -0.000286 -0.000975 0.000017 0.002889 -0.002010 0.000583 2C 1dxz -0.003651 -0.002895 0.001450 0.001213 0.002898 0.001162 2C 1dyz 0.003617 -0.000096 0.001140 -0.000093 0.000066 0.000325 2C 1dx2y2 0.001228 0.000423 0.000130 -0.002218 0.000649 -0.001701 2C 1dxy -0.002336 -0.000908 -0.002054 -0.000377 0.000780 0.002120 2C 2dz2 -0.021651 0.019456 -0.030979 0.053843 0.018262 0.106774 2C 2dxz 0.035902 -0.030186 0.053362 -0.002773 -0.071436 -0.133790 2C 2dyz -0.021267 0.007667 0.023744 0.088745 -0.041990 0.026985 2C 2dx2y2 -0.004622 0.004602 -0.005761 -0.000513 -0.018259 -0.031019 2C 2dxy 0.018623 -0.031245 0.059396 0.005677 0.001107 -0.070049 2C 1f0 -0.004747 0.001896 -0.006084 -0.000155 0.004758 0.010687 2C 1f+1 0.001202 -0.001532 0.004229 0.002444 -0.005148 -0.008072 2C 1f-1 0.006908 -0.002622 -0.000722 -0.002853 -0.000894 0.000077 2C 1f+2 0.008041 -0.000223 0.005449 -0.002911 -0.002043 -0.004706 2C 1f-2 0.003278 -0.000929 -0.002435 -0.007317 -0.000177 -0.006241 2C 1f+3 -0.005397 0.005191 -0.000066 0.008059 -0.001159 0.002587 2C 1f-3 -0.005221 -0.002329 -0.005123 -0.003916 0.003383 0.000999 3C 1s 0.006145 0.001885 -0.005277 -0.020293 -0.004070 0.006342 3C 2s 0.013410 0.004415 -0.010919 -0.042416 -0.008925 0.014776 3C 3s 0.003854 -0.004151 -0.001078 -0.047147 0.007391 -0.030720 3C 4s -0.237059 -0.033196 0.257552 1.200027 0.105946 0.005014 3C 5s -0.245401 -1.814179 -1.316294-11.055606 -3.038005 2.280900 3C 1pz -0.062891 0.030162 -0.053191 0.016652 -0.033549 0.035591 3C 1px -0.077295 -0.045854 0.134431 -0.060946 0.068985 -0.014657 3C 1py -0.071065 -0.004858 0.025226 0.023886 0.026018 -0.008721 3C 2pz -0.237669 0.116740 -0.222673 -0.011721 -0.160688 0.203711 3C 2px -0.305130 -0.187570 0.476614 -0.267023 0.200114 0.037254 3C 2py -0.288864 -0.020196 0.188504 0.198756 0.140934 -0.130751 3C 3pz 0.669744 -0.285288 0.303171 -1.080507 -0.283889 -0.021862 3C 3px 0.449946 -0.239379 -0.914276 -0.304805 -0.465507 0.606738 3C 3py 0.723996 0.521346 -0.214424 2.441945 0.826935 -0.859171 3C 1dz2 0.000204 -0.000687 -0.002407 0.000742 -0.001470 -0.000376 3C 1dxz -0.001364 0.000479 0.002151 -0.002732 0.001589 0.000849 3C 1dyz 0.003333 0.001025 0.001810 -0.000965 0.000812 -0.002034 3C 1dx2y2 -0.002823 0.002675 0.002156 0.002532 0.002106 -0.002116 3C 1dxy 0.000200 -0.001429 -0.001065 0.001504 0.001096 0.001788 3C 2dz2 -0.016029 -0.015791 0.028170 0.015057 0.051785 -0.009322 3C 2dxz 0.021810 0.022852 -0.035846 0.002471 -0.062139 -0.020894 3C 2dyz -0.013323 0.011476 0.005753 0.096240 -0.043509 -0.031823 3C 2dx2y2 0.012825 0.012451 -0.020273 0.047704 -0.061529 -0.036637 3C 2dxy -0.029427 -0.022474 0.089509 -0.002476 0.163099 -0.059872 3C 1f0 0.007096 0.001742 -0.005469 0.002375 -0.003486 -0.001493 3C 1f+1 0.001235 -0.003170 0.006797 0.005995 0.004742 -0.004536 3C 1f-1 -0.006051 -0.002236 0.004194 0.003716 0.000019 -0.001276 3C 1f+2 0.004985 -0.000287 -0.002098 -0.007270 -0.005014 0.000105 3C 1f-2 -0.003554 0.001665 0.000516 0.001551 0.002833 -0.001124 3C 1f+3 0.004412 0.001934 -0.011512 0.008728 -0.011835 0.002108 3C 1f-3 -0.003658 -0.000447 -0.000884 0.005916 -0.006614 0.000541 4C 1s 0.004247 -0.000360 -0.009682 -0.018263 -0.003558 0.001112 4C 2s 0.009059 -0.001155 -0.018796 -0.041308 -0.009004 0.004460 4C 3s 0.027035 0.011509 -0.069295 0.094734 0.035028 -0.053712 4C 4s -0.423009 -0.052122 0.976006 0.514511 -0.009158 0.330126 4C 5s 0.056658 0.840031 -5.080747 -5.344256 0.906217 -2.879237 4C 1pz 0.018849 0.016618 -0.036303 -0.007449 0.032153 -0.024082 4C 1px -0.004795 0.036385 0.039037 -0.032765 0.004438 -0.092444 4C 1py -0.018940 0.004203 -0.028711 -0.018963 0.021679 -0.057471 4C 2pz -0.052910 0.108450 -0.046082 -0.040431 0.120756 0.115765 4C 2px 0.094867 -0.077215 0.137323 0.008270 -0.316206 -0.526412 4C 2py -0.037997 -0.006270 -0.040558 -0.036625 -0.057107 -0.148472 4C 3pz -0.236946 -0.778719 2.745718 3.520558 -0.070420 1.532478 4C 3px 0.142901 -1.385643 0.648477 0.620367 0.088971 0.235648 4C 3py 0.088806 -0.899683 2.239502 2.456560 -0.025689 1.113099 4C 1dz2 0.000759 -0.000221 0.002432 0.001432 0.001986 -0.001802 4C 1dxz 0.004763 0.000615 -0.006355 0.002174 -0.002015 0.001271 4C 1dyz -0.003276 -0.000359 0.003883 0.008264 -0.002563 0.004743 4C 1dx2y2 -0.000439 0.000505 0.003718 -0.000301 -0.002686 0.004020 4C 1dxy 0.002244 -0.000915 0.003073 0.003559 -0.002614 0.004173 4C 2dz2 0.016332 0.009043 0.011998 -0.048803 0.095578 0.108351 4C 2dxz 0.064222 0.000240 0.009551 0.011800 -0.098669 -0.216566 4C 2dyz 0.026578 -0.022675 0.021531 -0.046655 0.079667 -0.062172 4C 2dx2y2 0.004051 -0.009079 0.040461 0.010819 0.013113 -0.016855 4C 2dxy -0.029168 0.016356 0.003157 0.036972 -0.162661 -0.109790 4C 1f0 0.004101 -0.000031 -0.000506 0.002763 -0.005082 -0.002219 4C 1f+1 0.001457 0.001286 -0.006272 0.002966 0.004422 -0.000531 4C 1f-1 0.001190 -0.000895 0.000122 0.003807 0.006011 0.004276 4C 1f+2 -0.006200 -0.000297 0.004272 -0.005514 0.008314 0.009336 4C 1f-2 -0.002441 0.000265 -0.001964 0.004362 -0.006661 -0.003261 4C 1f+3 -0.004064 0.000702 -0.001907 -0.000047 0.002450 0.008967 4C 1f-3 0.002567 0.001013 -0.004454 0.000132 0.007605 0.008845 5C 1s -0.002346 0.001768 0.003571 0.020181 0.000786 0.001901 5C 2s -0.005258 0.004000 0.010445 0.043432 0.000718 0.005901 5C 3s -0.021892 -0.002098 -0.111435 -0.018734 0.016431 -0.042207 5C 4s 0.302928 -0.102030 0.413306 -1.064703 -0.218397 0.179751 5C 5s 0.827226 1.026414 -0.311063 7.293824 2.424801 -2.605122 5C 1pz 0.012428 0.005667 0.001537 0.024169 0.045379 -0.023409 5C 1px 0.016294 -0.018015 -0.009387 0.020888 -0.076304 -0.035293 5C 1py 0.024451 -0.011784 0.012974 -0.030530 -0.048700 0.054995 5C 2pz 0.056215 0.012001 0.069137 0.014422 0.191836 -0.056787 5C 2px 0.060671 0.115030 -0.183040 0.148233 -0.514741 0.159702 5C 2py -0.022257 -0.011288 -0.040157 0.000801 -0.159665 0.083434 5C 3pz -0.353065 -1.242957 -0.070989 -2.863588 -0.950864 0.851138 5C 3px -0.020035 0.938594 -0.355075 -1.757037 -0.793559 0.452174 5C 3py 0.203649 1.507730 0.181320 4.333393 1.622236 -1.421693 5C 1dz2 0.001458 -0.001156 -0.000259 0.003690 0.002072 -0.003948 5C 1dxz 0.000614 0.000964 -0.004441 0.000881 0.000478 -0.001010 5C 1dyz -0.003180 0.002405 0.000077 0.009699 0.005286 -0.003203 5C 1dx2y2 0.003292 -0.000549 0.002579 -0.001414 0.002383 0.001395 5C 1dxy 0.001275 -0.000209 0.002877 0.002767 -0.002844 -0.005417 5C 2dz2 0.011792 0.031784 -0.005566 0.007388 0.011920 -0.046555 5C 2dxz -0.020689 -0.015261 0.013615 0.026648 -0.021537 0.084697 5C 2dyz -0.007993 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-0.000776 0.003263 31O 1dxz -0.000673 -0.000250 0.001142 0.001897 -0.005480 -0.000199 31O 1dyz 0.000671 0.000478 -0.001702 0.003259 -0.002912 0.001093 31O 1dx2y2 0.001507 -0.000515 -0.001276 -0.001165 0.003274 -0.001720 31O 1dxy 0.002578 0.000627 -0.000486 -0.000057 0.002005 -0.002527 31O 2dz2 0.005816 0.002020 0.009525 0.001745 -0.010000 0.012062 31O 2dxz 0.012956 0.013467 0.021129 -0.004427 0.016478 0.005160 31O 2dyz 0.001041 0.005132 0.012103 0.000373 -0.008396 0.001198 31O 2dx2y2 0.007998 -0.010809 -0.009711 0.004280 -0.002103 0.005329 31O 2dxy -0.008201 -0.011204 -0.012907 0.001344 -0.019502 0.011908 31O 1f0 0.000332 0.000707 0.001107 0.000934 0.001121 -0.000921 31O 1f+1 0.000017 0.000782 0.000212 -0.000275 0.001241 -0.000683 31O 1f-1 0.000502 0.000705 0.000272 0.000157 0.000619 0.000290 31O 1f+2 0.000138 0.000559 -0.000866 0.001046 0.000020 -0.000687 31O 1f-2 -0.000100 -0.000865 -0.002006 0.000769 -0.001544 0.000160 31O 1f+3 0.000017 0.000275 0.000468 -0.000751 0.000670 -0.000239 31O 1f-3 -0.000339 -0.000198 -0.001483 0.000448 -0.001414 -0.000564 32O 1s 0.001596 -0.001058 -0.005766 0.002497 0.000679 -0.000655 32O 2s 0.003675 -0.002691 -0.015076 0.006466 0.002261 -0.002686 32O 3s -0.002085 0.007464 0.042132 -0.017127 -0.013737 0.021558 32O 4s -0.038406 0.000548 -0.050996 0.016011 0.037409 -0.084600 32O 5s 0.018720 -0.012902 0.614846 -0.235828 -0.161873 0.332902 32O 1pz 0.029508 -0.141683 0.045253 0.075356 0.034337 0.011564 32O 1px 0.013580 -0.050864 0.007765 0.032676 0.017608 -0.003739 32O 1py -0.005145 -0.016176 -0.045953 0.016351 -0.010177 -0.003112 32O 2pz 0.075768 -0.333081 0.120290 0.158673 0.084173 0.048123 32O 2px 0.039877 -0.142425 -0.035806 0.095721 0.053233 -0.043858 32O 2py -0.010217 -0.043053 -0.119807 0.045196 -0.021499 -0.009929 32O 3pz 0.341248 -0.350101 -0.196102 0.192968 -0.048824 -0.097738 32O 3px 0.068549 0.046915 0.527483 -0.188764 -0.229240 0.386288 32O 3py 0.018923 0.074285 0.352962 -0.147103 0.087822 -0.021796 32O 1dz2 -0.001374 0.005997 0.000145 -0.003255 -0.000788 0.000808 32O 1dxz 0.001465 -0.006063 0.002711 0.003018 -0.000514 0.000639 32O 1dyz -0.004870 0.010122 -0.001408 -0.005068 -0.001519 -0.000711 32O 1dx2y2 0.000663 -0.003333 0.000810 0.001405 0.000051 -0.000330 32O 1dxy -0.001808 0.002776 -0.002712 -0.001059 0.000581 -0.001818 32O 2dz2 0.008185 -0.019984 0.003269 0.003122 0.009295 0.009766 32O 2dxz -0.011103 0.019721 -0.006188 -0.003401 -0.011948 -0.002230 32O 2dyz 0.017687 -0.031099 0.003807 0.011961 0.005253 0.007984 32O 2dx2y2 -0.005885 0.003355 0.002069 -0.003103 -0.005526 -0.001031 32O 2dxy 0.009332 -0.015903 0.002675 0.005419 -0.002424 -0.007672 32O 1f0 0.000502 -0.001601 0.000216 0.000739 0.000562 0.000080 32O 1f+1 0.000396 -0.001902 0.000597 0.000456 0.000571 0.000317 32O 1f-1 0.000931 -0.002585 0.000641 0.000558 0.000800 0.000589 32O 1f+2 0.000329 -0.000167 0.000142 0.000311 -0.000752 -0.000211 32O 1f-2 -0.001728 0.003498 -0.000944 -0.000970 -0.000679 -0.000107 32O 1f+3 0.000192 -0.000433 0.000193 0.000037 0.000200 -0.000172 32O 1f-3 0.000707 -0.001553 -0.000369 0.000778 0.000579 0.000428 33O 1s -0.005053 0.001243 0.000160 0.002840 -0.000010 -0.000226 33O 2s -0.011861 0.003937 0.000514 0.007989 0.000287 -0.000304 33O 3s 0.009878 -0.021180 -0.002503 -0.032366 -0.002322 0.003153 33O 4s 0.069178 0.066592 0.031775 0.099069 0.042259 0.021769 33O 5s 0.445370 -0.345886 -0.476346 -0.530204 -0.587902 -1.031610 33O 1pz -0.035705 0.007986 0.020371 -0.017561 0.021908 -0.036917 33O 1px -0.006626 -0.030115 -0.025639 0.016412 0.008775 -0.038691 33O 1py -0.040630 0.004402 -0.010574 0.009952 -0.083948 -0.034918 33O 2pz -0.054109 -0.024686 -0.008222 -0.027372 -0.000180 -0.138143 33O 2px -0.031207 -0.037939 -0.014643 -0.005829 0.053452 0.012051 33O 2py -0.050984 -0.012709 -0.047352 0.011827 -0.156559 -0.091428 33O 3pz 0.347285 0.507736 0.321446 0.178551 -0.283749 0.056415 33O 3px -0.268671 -0.119026 0.083472 0.292794 0.371008 0.554585 33O 3py 0.080395 0.278619 0.351919 0.116492 0.440525 0.242925 33O 1dz2 -0.002132 -0.000806 -0.001925 0.000990 0.000446 -0.000327 33O 1dxz 0.001832 -0.000501 0.000016 -0.001277 -0.003980 -0.003608 33O 1dyz -0.002582 -0.000589 -0.001372 0.002153 -0.000126 0.000261 33O 1dx2y2 0.000700 0.001075 0.000305 0.002342 0.002639 0.002937 33O 1dxy 0.000958 0.000675 0.001168 0.000302 0.003870 -0.001098 33O 2dz2 0.003943 -0.003033 -0.008377 0.008692 0.006036 -0.003029 33O 2dxz -0.017339 -0.013128 -0.000201 -0.014524 0.023008 0.026692 33O 2dyz 0.003827 -0.003489 -0.004619 0.003698 0.005374 -0.000903 33O 2dx2y2 0.016930 0.010378 -0.008809 0.011392 0.000306 -0.013146 33O 2dxy -0.004440 -0.002586 -0.004686 0.000359 0.006424 0.009592 33O 1f0 -0.000456 -0.000373 0.000872 -0.000691 -0.000340 0.001173 33O 1f+1 -0.000963 -0.001076 -0.000162 -0.000627 0.000966 0.001167 33O 1f-1 0.000496 0.000790 0.001106 0.000845 -0.000219 0.000997 33O 1f+2 0.000941 0.000730 -0.000247 0.000894 -0.001245 -0.002174 33O 1f-2 -0.001072 -0.000516 -0.000308 0.000227 0.000075 0.000663 33O 1f+3 0.000331 0.000331 -0.000145 0.000972 -0.000623 -0.000395 33O 1f-3 -0.000345 -0.000570 -0.000401 0.000089 0.000833 0.000910 34O 1s 0.001720 0.002593 -0.004794 -0.001336 -0.001422 0.001534 34O 2s 0.004105 0.006943 -0.011815 -0.004203 -0.004092 0.002995 34O 3s -0.003719 -0.020978 0.022095 0.023736 0.011360 0.010170 34O 4s -0.016068 0.021241 0.018010 -0.106221 -0.051431 -0.077743 34O 5s -0.217489 -0.196519 0.326605 0.624280 1.076728 -0.435726 34O 1pz 0.007741 -0.007097 0.001656 0.010412 0.007819 -0.073077 34O 1px -0.011122 0.036563 0.003050 -0.001423 0.004746 0.032410 34O 1py -0.029483 -0.013715 0.035644 0.003965 -0.081645 -0.054722 34O 2pz 0.028315 -0.028530 0.024139 0.026393 0.030965 -0.144512 34O 2px -0.010972 0.022140 -0.003016 0.002416 0.083542 -0.022405 34O 2py -0.056917 0.023355 0.061306 -0.029173 -0.167655 -0.055830 34O 3pz -0.094239 0.259868 -0.114390 -0.322658 -0.232294 0.554402 34O 3px -0.307011 0.434035 0.336815 -0.051823 0.505659 -0.099316 34O 3py 0.277040 -0.434294 -0.079273 0.455578 0.509947 -0.012814 34O 1dz2 -0.001919 -0.000010 0.001635 0.001210 0.003130 0.000797 34O 1dxz 0.000692 -0.001287 -0.000502 0.001744 0.000094 -0.002830 34O 1dyz 0.000119 -0.000503 0.003179 0.000590 0.000624 0.000139 34O 1dx2y2 -0.000450 0.000259 -0.000583 -0.001205 -0.004803 0.000101 34O 1dxy -0.003392 0.000361 0.002632 -0.000411 -0.000810 -0.001852 34O 2dz2 -0.003899 -0.007174 -0.001395 0.011599 -0.012685 0.006845 34O 2dxz -0.002905 -0.002062 0.003619 0.001305 0.001745 0.003270 34O 2dyz 0.003843 0.003827 0.006134 -0.005992 0.012827 0.006543 34O 2dx2y2 -0.017002 0.012556 0.004301 -0.010175 0.017814 -0.025978 34O 2dxy 0.002893 -0.000035 0.003807 0.005221 -0.003142 0.014064 34O 1f0 0.000374 -0.000529 -0.000388 0.000689 0.000260 -0.000971 34O 1f+1 0.001058 -0.000966 0.000053 0.001000 -0.000948 0.001454 34O 1f-1 -0.000753 0.000329 0.000234 -0.000077 0.000187 -0.000743 34O 1f+2 -0.000089 -0.000243 0.000891 0.000772 0.000592 -0.000181 34O 1f-2 0.000172 -0.000220 -0.000310 0.000830 0.000988 -0.001138 34O 1f+3 0.000037 -0.000289 0.000412 0.000330 -0.001980 0.001425 34O 1f-3 -0.000316 0.001331 0.000604 -0.001031 0.001199 -0.000262 35O 1s 0.006904 -0.000305 0.006407 -0.001404 -0.001288 -0.000327 35O 2s 0.016469 -0.001288 0.016244 -0.002404 -0.002349 -0.001728 35O 3s -0.022754 0.011237 -0.034651 -0.014256 -0.013217 0.013083 35O 4s -0.077517 -0.030251 0.031948 0.135528 0.087181 -0.090459 35O 5s -0.171692 -0.164849 -0.981127 -0.580469 0.412876 0.684373 35O 1pz 0.029466 -0.008530 0.000980 0.006790 -0.030490 0.095136 35O 1px 0.013639 -0.021960 -0.001193 0.013308 -0.065807 0.034296 35O 1py 0.035303 0.007440 -0.008520 -0.016667 0.068180 0.037009 35O 2pz 0.033497 -0.001015 -0.038623 -0.016107 -0.029342 0.159141 35O 2px 0.026828 -0.022176 -0.029830 0.014283 -0.040176 0.096863 35O 2py 0.031317 0.021066 -0.035122 -0.050099 0.169098 0.078615 35O 3pz 0.179481 -0.109063 0.547920 0.366049 -0.017574 -0.364915 35O 3px -0.038131 -0.308259 -0.253725 -0.240470 0.387369 0.426251 35O 3py 0.053562 -0.273283 0.157926 0.244963 -0.380248 0.124796 35O 1dz2 0.001564 0.000642 0.001115 -0.000729 0.001431 0.002640 35O 1dxz -0.000636 -0.000321 -0.000166 -0.001015 -0.001425 0.003067 35O 1dyz 0.002697 -0.000393 0.001054 0.001679 -0.000713 -0.000593 35O 1dx2y2 -0.002402 -0.001140 0.000356 0.003442 -0.003491 -0.005172 35O 1dxy 0.000347 -0.000247 0.002341 0.001000 0.001191 -0.005091 35O 2dz2 -0.006602 0.014614 0.015169 -0.003414 -0.025038 -0.014036 35O 2dxz 0.003250 0.001662 0.011487 -0.002006 0.005382 0.006084 35O 2dyz 0.000260 0.005747 -0.005823 0.002117 0.005674 -0.024297 35O 2dx2y2 -0.005656 -0.013440 0.001437 0.007785 0.013109 0.000305 35O 2dxy -0.004633 -0.013459 -0.000917 0.004554 0.016028 0.005111 35O 1f0 0.000407 0.000282 -0.000504 0.000095 0.000110 -0.000539 35O 1f+1 0.000315 0.000709 0.000791 -0.000649 -0.000830 -0.001300 35O 1f-1 0.000603 0.000114 0.001156 0.000627 -0.001022 0.000299 35O 1f+2 0.000045 -0.000316 -0.000651 -0.000561 0.001210 0.000642 35O 1f-2 -0.000068 -0.000509 0.000549 0.000527 -0.000147 0.000375 35O 1f+3 -0.000019 -0.000194 0.000136 -0.000236 -0.000724 0.000254 35O 1f-3 -0.000011 0.001158 0.000974 -0.001065 -0.001930 -0.001572 192 193 194 195 196 197 0.51706 0.51917 0.52628 0.52907 0.52957 0.54231 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000095 0.000136 -0.002032 -0.003060 -0.000390 0.000563 0Cu 2s -0.000033 -0.000221 0.010863 0.015013 0.001695 -0.001881 0Cu 3s -0.001320 0.001431 -0.008455 -0.014986 -0.002289 0.004271 0Cu 4s 0.003050 -0.000950 -0.081453 -0.102774 -0.010628 0.008026 0Cu 5s -0.170886 -0.037119 1.172364 1.756974 0.162050 -0.168285 0Cu 6s -0.175867 -0.074283 -0.449085 -0.970414 -0.055362 -0.227863 0Cu 1pz 0.007486 0.011281 0.005918 -0.001759 0.002167 -0.038458 0Cu 1px 0.005259 0.002529 -0.019900 -0.001231 -0.001170 -0.011446 0Cu 1py -0.009265 0.009542 0.008854 -0.016066 -0.000584 -0.007687 0Cu 2pz -0.021894 -0.030941 -0.016477 0.005841 -0.006243 0.109940 0Cu 2px -0.014601 -0.006801 0.054912 0.001175 0.003068 0.033026 0Cu 2py 0.024955 -0.027210 -0.025616 0.048821 0.001836 0.021370 0Cu 3pz 0.000403 -0.029174 -0.009779 -0.006923 -0.001922 0.037209 0Cu 3px -0.009564 -0.008494 0.041208 0.026461 0.003999 0.007721 0Cu 3py 0.030099 -0.007991 -0.004987 -0.017551 -0.001010 0.016344 0Cu 1dz2 0.021189 -0.012801 -0.004646 0.006426 0.000722 -0.035342 0Cu 1dxz -0.031599 0.018786 -0.024810 0.004495 0.009248 0.054410 0Cu 1dyz 0.003349 0.018775 0.006632 0.008952 -0.038474 0.017586 0Cu 1dx2y2 0.001253 0.024495 0.020521 -0.004987 0.009771 0.033874 0Cu 1dxy -0.029062 -0.033508 -0.017552 -0.019292 -0.017340 -0.013222 0Cu 2dz2 0.013341 -0.013878 -0.002300 0.004238 -0.000278 -0.019993 0Cu 2dxz -0.022421 0.018374 -0.016718 0.004521 0.006578 0.027501 0Cu 2dyz 0.004841 0.012240 0.002014 0.002673 -0.018632 0.012118 0Cu 2dx2y2 0.003999 0.017842 0.014882 -0.009342 0.006424 0.021245 0Cu 2dxy -0.027239 -0.020476 -0.007857 -0.000519 -0.009121 -0.013676 0Cu 3dz2 -0.035418 0.062598 0.022254 -0.007920 0.003932 0.049767 0Cu 3dxz 0.067991 -0.072539 0.071674 -0.013879 -0.018679 -0.057439 0Cu 3dyz -0.024079 -0.023383 0.009471 0.006937 0.020214 -0.036231 0Cu 3dx2y2 -0.023366 -0.055906 -0.076390 0.043699 -0.019494 -0.058867 0Cu 3dxy 0.106245 0.051352 -0.009340 -0.075119 0.010555 0.057990 0Cu 4pz -0.164999 0.686488 0.154532 0.104949 0.053579 -0.689629 0Cu 4px 0.170182 0.240798 -0.867984 -0.477218 -0.072231 -0.102118 0Cu 4py -0.706161 -0.007289 0.065873 0.160769 -0.013910 -0.433883 0Cu 4dz2 0.160972 0.207034 -0.174332 0.334053 -0.078543 -0.439446 0Cu 4dxz -0.077730 -0.107854 -0.305438 0.531033 0.085595 1.069727 0Cu 4dyz -0.147879 0.119335 0.056094 0.028590 -0.030220 0.137157 0Cu 4dx2y2 -0.297284 -0.107041 0.306515 -0.763988 -0.018861 0.017878 0Cu 4dxy 0.039926 -0.259820 0.059249 0.300172 0.016199 -0.020254 0Cu 1f0 -0.000289 -0.001056 -0.000077 0.000235 -0.000357 -0.000223 0Cu 1f+1 0.000137 -0.000991 0.000043 0.000565 0.000586 0.000335 0Cu 1f-1 -0.000898 0.000175 -0.000251 0.001034 -0.000675 0.000222 0Cu 1f+2 -0.000089 -0.000091 -0.000088 0.001167 -0.000403 -0.000496 0Cu 1f-2 -0.000123 -0.000005 -0.000086 0.000780 0.001252 -0.000185 0Cu 1f+3 -0.000532 0.000075 0.000027 0.000917 -0.000031 0.000237 0Cu 1f-3 0.001206 0.000036 0.000162 -0.000136 -0.000654 0.000399 1Cu 1s -0.000392 -0.000115 0.002016 -0.003117 -0.000023 -0.000575 1Cu 2s 0.001616 0.000212 -0.010928 0.015155 0.000119 0.001994 1Cu 3s -0.002454 -0.001163 0.008138 -0.015504 -0.000103 -0.004236 1Cu 4s -0.009617 0.000508 0.082610 -0.103063 -0.000660 -0.009059 1Cu 5s 0.156969 0.055102 -1.168877 1.752946 0.030365 0.187454 1Cu 6s 0.204370 0.059203 0.439361 -0.944635 -0.056939 0.220016 1Cu 1pz 0.004968 0.011690 0.006622 0.001656 0.002346 -0.038453 1Cu 1px 0.005105 0.002510 -0.019855 0.001548 -0.000865 -0.011412 1Cu 1py -0.010526 0.009964 0.009193 0.015333 0.001245 -0.007365 1Cu 2pz -0.014148 -0.032254 -0.018554 -0.005542 -0.006840 0.109926 1Cu 2px -0.014193 -0.006749 0.054795 -0.002119 0.002471 0.032954 1Cu 2py 0.029166 -0.028532 -0.026650 -0.046766 -0.003712 0.020450 1Cu 3pz -0.003681 -0.027861 -0.009730 0.007090 -0.001205 0.037239 1Cu 3px -0.008887 -0.008448 0.041015 -0.026370 0.000738 0.007395 1Cu 3py 0.024147 -0.007072 -0.004578 0.018642 0.000889 0.015931 1Cu 1dz2 -0.021894 0.012980 0.005116 0.006110 0.000137 0.035152 1Cu 1dxz 0.034702 -0.019106 0.024277 0.005797 -0.008684 -0.054509 1Cu 1dyz -0.003262 -0.018667 -0.006513 0.005110 0.039304 -0.017488 1Cu 1dx2y2 -0.004825 -0.024161 -0.020171 -0.002917 -0.010155 -0.034066 1Cu 1dxy 0.031112 0.032886 0.017210 -0.022179 0.014976 0.012951 1Cu 2dz2 -0.012565 0.013664 0.002713 0.003951 0.000947 0.019794 1Cu 2dxz 0.022021 -0.017961 0.016949 0.005401 -0.006022 -0.027680 1Cu 2dyz -0.004441 -0.012274 -0.001720 0.000889 0.019263 -0.011998 1Cu 2dx2y2 -0.005930 -0.017612 -0.014780 -0.008037 -0.007407 -0.021392 1Cu 2dxy 0.025301 0.020661 0.007996 -0.002005 0.009066 0.013448 1Cu 3dz2 0.028947 -0.060262 -0.024703 -0.006973 -0.006886 -0.049009 1Cu 3dxz -0.054127 0.068548 -0.075515 -0.016289 0.016786 0.058310 1Cu 3dyz 0.021807 0.024565 -0.012468 0.008090 -0.023974 0.035788 1Cu 3dx2y2 0.023859 0.055374 0.077866 0.040144 0.024447 0.059074 1Cu 3dxy -0.087382 -0.054456 0.007276 -0.073005 -0.020018 -0.057458 1Cu 4pz -0.106695 0.661567 0.157094 -0.114648 0.042119 -0.690412 1Cu 4px 0.143671 0.239536 -0.859924 0.478393 -0.012463 -0.096701 1Cu 4py -0.611485 -0.019952 0.063036 -0.176701 -0.030314 -0.420402 1Cu 4dz2 -0.218638 -0.197711 0.171331 0.321387 0.125118 0.458891 1Cu 4dxz -0.029907 0.114366 0.339806 0.537507 -0.028263 -1.068865 1Cu 4dyz 0.123481 -0.132096 -0.075840 0.017395 0.047686 -0.124057 1Cu 4dx2y2 0.403923 0.086276 -0.329065 -0.764309 -0.049975 -0.029142 1Cu 4dxy 0.018913 0.253724 -0.066502 0.272391 0.024967 0.031237 1Cu 1f0 -0.000241 -0.001057 -0.000057 -0.000185 -0.000365 -0.000224 1Cu 1f+1 -0.000001 -0.000969 0.000065 -0.000620 0.000500 0.000327 1Cu 1f-1 -0.000475 0.000080 -0.000308 -0.000960 -0.000780 0.000217 1Cu 1f+2 -0.000223 -0.000070 -0.000073 -0.001122 -0.000529 -0.000491 1Cu 1f-2 -0.000026 -0.000021 -0.000108 -0.000903 0.001115 -0.000193 1Cu 1f+3 -0.000499 0.000054 0.000016 -0.000923 -0.000150 0.000222 1Cu 1f-3 0.000919 0.000075 0.000205 0.000213 -0.000620 0.000397 2C 1s -0.007937 0.011189 0.004049 -0.014047 0.000340 -0.009489 2C 2s -0.020847 0.026217 0.008637 -0.032624 0.000760 -0.020618 2C 3s 0.087053 -0.061833 0.007336 0.062054 0.000432 0.032667 2C 4s -0.557502 0.073036 -0.282379 0.051913 -0.018697 0.202102 2C 5s 6.222951 1.062240 2.558826 -1.799323 -0.180632 -8.155593 2C 1pz -0.060407 0.021576 0.033729 -0.031231 0.043967 -0.005113 2C 1px -0.018435 0.002649 -0.100339 0.003878 -0.144555 -0.012513 2C 1py -0.022309 0.043677 -0.030594 -0.028254 -0.025350 -0.024260 2C 2pz -0.445161 0.272310 0.124625 -0.375588 0.151440 -0.208927 2C 2px -0.102261 0.036329 -0.320648 -0.047056 -0.502170 -0.071471 2C 2py -0.221072 0.342442 -0.106589 -0.280591 -0.082961 -0.220056 2C 3pz 1.763814 0.262107 0.349617 -0.366908 -0.424639 -2.359222 2C 3px 0.577961 -0.035006 0.802784 -0.045386 1.072916 -0.507795 2C 3py 0.666047 0.390782 0.361439 -0.121621 0.184000 -0.930076 2C 1dz2 0.002977 0.000750 0.000208 -0.000869 -0.001573 -0.003839 2C 1dxz 0.002999 -0.000344 0.000452 0.000033 0.002137 -0.001099 2C 1dyz -0.001392 0.001801 0.001262 -0.003239 0.000650 -0.004807 2C 1dx2y2 -0.002149 0.000654 0.000037 -0.000381 0.001480 0.001337 2C 1dxy -0.001615 0.000770 -0.001475 0.000471 -0.000226 -0.000807 2C 2dz2 -0.041285 0.132403 -0.085481 -0.062730 -0.045213 -0.051118 2C 2dxz -0.040114 0.075362 0.113715 -0.084529 0.094873 -0.009488 2C 2dyz -0.058541 0.020292 0.035625 -0.100313 0.003525 -0.107448 2C 2dx2y2 0.085588 0.012386 0.010365 0.027692 0.027908 0.050034 2C 2dxy 0.018043 0.012617 0.070066 -0.054950 0.035878 -0.009344 2C 1f0 -0.001108 0.000824 -0.010104 0.002991 -0.008689 -0.002159 2C 1f+1 -0.005930 0.000631 0.008365 -0.006778 0.006518 -0.001328 2C 1f-1 -0.001128 0.004934 0.000610 -0.003467 0.002959 -0.005569 2C 1f+2 0.004065 0.000199 0.004404 0.001844 0.005495 0.002856 2C 1f-2 0.005995 -0.001416 0.002180 0.001603 0.000777 -0.000395 2C 1f+3 -0.006656 0.006998 -0.000701 -0.008740 -0.003009 -0.003243 2C 1f-3 0.002477 -0.006853 -0.003355 0.005783 -0.003343 0.001623 3C 1s 0.010857 0.007253 -0.005658 -0.016472 -0.001084 -0.008344 3C 2s 0.025574 0.019387 -0.012992 -0.038745 -0.002254 -0.017513 3C 3s -0.058857 -0.086098 0.020006 0.070163 -0.005852 -0.033092 3C 4s 0.065299 0.570856 0.076725 0.050180 0.108061 0.761715 3C 5s 0.341396 -6.513200 -1.179243 0.568835 -0.643173 -7.314541 3C 1pz 0.040133 0.017588 0.031982 -0.022979 -0.040809 0.031422 3C 1px 0.016400 0.000728 -0.124965 -0.028222 0.132989 -0.006466 3C 1py -0.021569 -0.066113 -0.013996 0.030711 0.020903 -0.000790 3C 2pz 0.300387 0.176334 0.044402 -0.257935 -0.134878 0.151529 3C 2px 0.142321 0.083093 -0.444817 -0.162258 0.471680 0.002509 3C 2py -0.247927 -0.448349 0.041010 0.389892 0.065122 -0.012228 3C 3pz 0.298360 -0.621960 -0.344647 0.067088 0.273306 -0.611440 3C 3px 0.114194 -0.280926 0.725127 0.317219 -1.033590 -0.250769 3C 3py 0.017480 1.956497 0.399373 -0.290011 -0.033730 1.741008 3C 1dz2 -0.001034 -0.000104 0.001375 0.000895 -0.000679 -0.001142 3C 1dxz -0.000507 -0.001460 -0.000781 -0.000438 0.000165 -0.002193 3C 1dyz -0.001251 -0.001785 0.001197 0.001369 -0.001334 0.000923 3C 1dx2y2 0.000488 0.004774 -0.000260 -0.001489 -0.000068 0.002635 3C 1dxy -0.000771 0.000476 0.000084 0.002087 0.002832 0.000795 3C 2dz2 -0.079151 0.044388 -0.025009 0.033468 0.016510 -0.026267 3C 2dxz -0.001069 0.064090 0.017739 -0.040595 -0.013456 -0.014675 3C 2dyz -0.001905 -0.036182 0.092670 0.112350 -0.030769 0.068684 3C 2dx2y2 -0.121947 -0.068453 0.096976 0.117764 -0.038819 -0.043626 3C 2dxy -0.039483 -0.040890 -0.120501 0.005378 0.080428 0.000021 3C 1f0 -0.005429 -0.000511 0.006903 0.005000 -0.005190 -0.001310 3C 1f+1 -0.009202 -0.005060 -0.000861 0.009316 0.003417 0.000752 3C 1f-1 -0.001807 -0.003767 0.000898 0.006502 0.001872 0.002714 3C 1f+2 0.000098 0.004165 0.002581 -0.001729 -0.002013 -0.004238 3C 1f-2 -0.000889 -0.004625 0.000411 0.002842 -0.001166 0.000734 3C 1f+3 -0.000258 0.001676 0.012030 0.003970 -0.009011 0.003561 3C 1f-3 -0.002105 -0.007002 0.007879 0.009524 -0.003535 0.000827 4C 1s -0.015637 -0.001931 -0.002823 -0.005548 -0.000765 0.002525 4C 2s -0.032627 -0.005713 -0.006182 -0.012169 -0.001753 0.007083 4C 3s 0.010139 0.126046 0.048642 -0.019251 0.005860 -0.164260 4C 4s 0.680260 -0.781125 -0.217353 0.346247 -0.022545 0.786122 4C 5s -5.881602 -1.040737 -1.852765 1.079831 0.018236 5.399747 4C 1pz 0.004999 -0.046270 -0.050428 0.088979 -0.064281 0.068367 4C 1px 0.000906 -0.028450 0.083345 -0.023803 0.205564 0.026523 4C 1py 0.015039 0.028117 0.013701 0.039748 0.048559 0.086961 4C 2pz -0.184064 -0.177668 -0.146581 0.105457 -0.097557 0.298930 4C 2px 0.052535 -0.092280 0.103659 -0.220020 0.307004 0.067740 4C 2py -0.096502 0.072342 -0.065855 -0.060664 0.080797 0.285309 4C 3pz 2.008562 1.375546 1.018914 -1.226118 0.038790 -4.632543 4C 3px 0.323431 0.379460 -0.147556 -0.111128 -0.647181 -0.882862 4C 3py 1.151814 -0.008584 0.664580 -0.737319 -0.302564 -3.393595 4C 1dz2 -0.004415 0.006360 0.006393 -0.005300 0.005008 -0.008437 4C 1dxz -0.003080 0.005949 -0.007559 -0.000279 -0.008341 -0.009696 4C 1dyz -0.000333 0.005013 -0.001107 -0.005899 -0.000511 -0.005520 4C 1dx2y2 0.003292 -0.009666 -0.003182 0.000775 -0.002081 0.009330 4C 1dxy 0.001967 -0.002942 -0.006658 -0.002385 -0.005537 0.001795 4C 2dz2 0.176313 -0.135919 0.019030 0.207956 0.032985 0.035491 4C 2dxz 0.177068 -0.040635 0.113455 -0.032850 -0.055692 -0.036775 4C 2dyz 0.194255 -0.150748 0.019855 0.142469 0.011134 0.116015 4C 2dx2y2 -0.218547 -0.000978 -0.025758 -0.105350 -0.004939 0.051843 4C 2dxy -0.015208 -0.038071 -0.038003 -0.023984 -0.062105 0.056866 4C 1f0 0.002325 0.001593 0.005381 -0.000920 0.001594 -0.007689 4C 1f+1 0.006485 0.007066 0.004959 -0.002862 -0.001955 -0.014833 4C 1f-1 -0.004428 0.004622 0.002118 -0.004067 0.001151 -0.007388 4C 1f+2 -0.006650 -0.010417 -0.005952 0.007625 0.000155 0.012826 4C 1f-2 -0.000361 -0.000013 -0.001942 -0.003592 -0.003443 -0.003514 4C 1f+3 -0.003972 0.000328 -0.003387 0.004646 0.000867 0.002748 4C 1f-3 0.006924 0.006396 0.003969 0.005113 0.002804 -0.012366 5C 1s -0.002967 0.015145 -0.000486 -0.007154 0.000599 0.007292 5C 2s -0.008292 0.031398 -0.000722 -0.015696 0.001001 0.015557 5C 3s 0.129486 -0.002871 -0.039504 -0.021073 0.003770 -0.088319 5C 4s -0.767239 -0.705392 0.296435 0.522611 -0.055751 0.289953 5C 5s -0.456546 6.082180 0.650931 -0.150971 0.507812 5.029270 5C 1pz 0.036526 -0.016206 -0.005238 0.032527 0.069533 0.002863 5C 1px 0.015244 0.021568 0.111365 0.059974 -0.191688 0.045093 5C 1py 0.041291 0.006364 0.003498 -0.069852 -0.046716 -0.051510 5C 2pz 0.098335 0.081149 0.007799 -0.146623 0.111518 0.180448 5C 2px 0.019545 0.113949 0.167148 0.318058 -0.283019 0.209028 5C 2py 0.175215 -0.146418 -0.011084 0.050466 -0.080871 -0.246139 5C 3pz -0.320120 -1.071916 -0.403591 0.257204 -0.309168 -1.999234 5C 3px -0.023382 -0.940596 -0.518028 -0.128998 0.492066 -1.466796 5C 3py -1.002551 2.085443 0.584810 -0.249326 0.267430 2.692420 5C 1dz2 0.004161 0.000761 0.001698 0.002720 -0.001624 -0.000464 5C 1dxz 0.007156 0.001959 -0.006729 -0.000587 0.003096 -0.000627 5C 1dyz -0.001716 0.001031 -0.004504 0.004907 0.003732 -0.002834 5C 1dx2y2 -0.009625 -0.005346 -0.001344 0.002252 0.002882 0.001985 5C 1dxy -0.004831 -0.001401 0.011061 0.001188 -0.008245 0.000687 5C 2dz2 0.087247 -0.053931 -0.015272 -0.096064 -0.039879 -0.026005 5C 2dxz -0.040353 -0.171117 0.000671 0.162641 0.031528 -0.115472 5C 2dyz 0.118323 0.123945 -0.027226 -0.067253 0.037998 0.006954 5C 2dx2y2 0.093154 0.239619 -0.004963 -0.054753 0.061608 0.221273 5C 2dxy 0.083196 0.168927 -0.073555 -0.242970 -0.046092 0.094264 5C 1f0 0.000708 -0.006662 0.000303 0.008454 0.001465 -0.002555 5C 1f+1 0.004627 -0.006746 -0.002140 -0.006045 -0.002543 -0.006026 5C 1f-1 -0.004816 0.000491 -0.000807 0.004779 0.001686 -0.000923 5C 1f+2 -0.002050 -0.001959 -0.000413 0.000966 0.000785 -0.000966 5C 1f-2 -0.007203 0.004101 0.003473 -0.006464 -0.002856 0.008209 5C 1f+3 0.007177 -0.003664 -0.006643 -0.009521 0.000271 -0.011722 5C 1f-3 -0.006145 0.005052 0.000277 0.001896 0.002605 0.014201 6C 1s 0.002429 -0.015086 0.000492 -0.006663 -0.001294 -0.007371 6C 2s 0.006774 -0.031236 0.000797 -0.014648 -0.002526 -0.015717 6C 3s -0.119336 0.001751 0.039785 -0.024254 -0.006156 0.086856 6C 4s 0.728752 0.706841 -0.303148 0.514966 0.108318 -0.272778 6C 5s 0.860927 -6.087863 -0.720666 0.111688 -0.513235 -5.056582 6C 1pz 0.032031 -0.015688 -0.004873 -0.040050 0.064417 0.002642 6C 1px 0.008484 0.021776 0.112360 -0.040301 -0.197921 0.044621 6C 1py 0.049835 0.006161 0.003256 0.075246 -0.037465 -0.050663 6C 2pz 0.084075 0.082702 0.011920 0.127935 0.127821 0.180135 6C 2px 0.058070 0.111685 0.164810 -0.288912 -0.316310 0.213628 6C 2py 0.188519 -0.146276 -0.015898 -0.034062 -0.086497 -0.243755 6C 3pz -0.166612 -1.064520 -0.399574 -0.161102 -0.368560 -2.031997 6C 3px 0.047920 -0.920166 -0.511714 0.138750 0.484748 -1.484439 6C 3py -1.229500 2.058533 0.570519 0.111187 0.346735 2.741758 6C 1dz2 -0.003419 -0.000817 -0.001819 0.002530 0.001943 0.000465 6C 1dxz -0.006825 -0.002016 0.006657 -0.000399 -0.003063 0.000673 6C 1dyz 0.002113 -0.000951 0.004521 0.005393 -0.003081 0.002799 6C 1dx2y2 0.009255 0.005488 0.001425 0.002792 -0.002851 -0.001999 6C 1dxy 0.005915 0.001315 -0.011189 0.000468 0.008287 -0.000685 6C 2dz2 -0.075044 0.052338 0.016044 -0.101535 0.028177 0.025064 6C 2dxz 0.020791 0.174498 0.004442 0.162014 -0.013229 0.113065 6C 2dyz -0.134585 -0.123790 0.029316 -0.064725 -0.046294 -0.008817 6C 2dx2y2 -0.118314 -0.239713 0.003782 -0.044005 -0.068191 -0.223416 6C 2dxy -0.081228 -0.168004 0.072288 -0.244822 0.018126 -0.094022 6C 1f0 0.000677 -0.006623 0.000154 -0.008395 0.000557 -0.002476 6C 1f+1 0.004016 -0.006798 -0.002227 0.006618 -0.001867 -0.006005 6C 1f-1 -0.004103 0.000391 -0.000868 -0.004858 0.001143 -0.000912 6C 1f+2 -0.002158 -0.002050 -0.000428 -0.001132 0.000691 -0.001017 6C 1f-2 -0.008837 0.004173 0.003815 0.006382 -0.002066 0.007931 6C 1f+3 0.005419 -0.003478 -0.006621 0.009797 0.001268 -0.011778 6C 1f-3 -0.006143 0.005056 0.000480 -0.002460 0.002450 0.014025 7C 1s 0.015281 0.001850 0.003041 -0.005627 0.000145 -0.002590 7C 2s 0.031530 0.005548 0.006712 -0.012379 0.000372 -0.007203 7C 3s -0.002197 -0.126707 -0.052119 -0.015623 -0.007472 0.164449 7C 4s -0.722675 0.795356 0.241271 0.325727 0.054746 -0.790398 7C 5s 6.319169 0.949633 1.861153 1.004502 0.299186 -5.371467 7C 1pz -0.000193 -0.047249 -0.050091 -0.079019 -0.073181 0.067255 7C 1px -0.017644 -0.025008 0.084770 0.000034 0.207673 0.029481 7C 1py 0.003835 0.028616 0.014763 -0.046088 0.044855 0.087430 7C 2pz -0.156753 -0.184811 -0.148765 -0.086777 -0.110502 0.298404 7C 2px -0.062186 -0.065438 0.114280 0.186595 0.330427 0.073079 7C 2py -0.123082 0.078999 -0.062099 0.052486 0.083372 0.285466 7C 3pz 2.251551 1.295857 0.983670 1.156332 0.329985 -4.580984 7C 3px 0.337919 0.362512 -0.167760 0.164523 -0.603776 -0.855802 7C 3py 1.312628 -0.063999 0.640049 0.743629 -0.109320 -3.351041 7C 1dz2 0.004761 -0.006412 -0.006309 -0.004507 -0.005830 0.008242 7C 1dxz 0.002626 -0.005771 0.007462 -0.001142 0.008057 0.009743 7C 1dyz -0.000591 -0.004907 0.001368 -0.005777 -0.000360 0.005355 7C 1dx2y2 -0.004034 0.009611 0.003304 0.000340 0.002382 -0.009212 7C 1dxy -0.002830 0.003121 0.006779 -0.003024 0.005320 -0.001784 7C 2dz2 -0.197337 0.143722 -0.017230 0.210385 -0.012455 -0.035866 7C 2dxz -0.124194 0.029028 -0.119549 -0.041482 0.051840 0.040210 7C 2dyz -0.176883 0.151181 -0.024523 0.139368 0.003686 -0.113190 7C 2dx2y2 0.219696 0.000297 0.029274 -0.105214 -0.006977 -0.054243 7C 2dxy 0.041068 0.029894 0.035289 -0.035211 0.058287 -0.056957 7C 1f0 0.001684 0.001687 0.005500 0.000594 0.001811 -0.007612 7C 1f+1 0.006483 0.007077 0.005273 0.002830 -0.001475 -0.014936 7C 1f-1 -0.003261 0.004390 0.002086 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33O 2dz2 -0.015236 0.016884 0.002501 0.003638 0.014379 0.008573 33O 2dxz 0.013072 0.028511 0.003522 0.002596 -0.016357 -0.020901 33O 2dyz -0.021294 -0.000723 0.008686 0.010685 0.002386 -0.008136 33O 2dx2y2 0.000586 -0.004562 -0.005303 -0.007196 0.006356 0.019365 33O 2dxy -0.005527 0.003589 0.010460 0.008888 -0.003592 -0.003324 33O 1f0 -0.000620 0.001621 0.000039 0.000924 0.000036 -0.001716 33O 1f+1 0.000955 0.000455 0.000370 0.000755 -0.000388 -0.001520 33O 1f-1 -0.000984 -0.000157 0.000548 -0.000951 0.000096 0.000681 33O 1f+2 0.000592 -0.001875 -0.000663 -0.000131 0.000098 0.002341 33O 1f-2 0.001207 -0.000349 -0.000020 -0.000306 0.000032 -0.000407 33O 1f+3 0.001007 -0.001574 -0.000172 -0.000507 -0.000110 0.001036 33O 1f-3 0.000133 0.000305 0.000583 0.000355 0.000138 -0.000527 34O 1s 0.001888 0.004645 -0.006591 0.001150 0.010067 0.000004 34O 2s 0.004917 0.011748 -0.016264 0.004095 0.024255 0.001041 34O 3s -0.013393 -0.029741 0.026787 -0.024132 -0.032872 -0.025636 34O 4s 0.059686 0.023388 0.048323 0.141260 -0.120756 0.115368 34O 5s -0.341655 0.366217 0.109776 -0.960321 0.139565 0.300126 34O 1pz -0.023067 0.025998 0.021167 -0.050309 -0.028148 -0.038460 34O 1px 0.017878 -0.029267 0.029097 -0.006150 -0.073411 -0.022949 34O 1py -0.001430 0.038119 -0.030369 0.038019 0.024662 -0.001164 34O 2pz -0.055388 0.039481 0.055062 -0.080131 -0.042220 -0.087817 34O 2px 0.020341 0.025732 0.040503 -0.069252 -0.068949 0.041259 34O 2py -0.022978 0.084461 -0.049395 0.087392 0.015681 -0.005647 34O 3pz 0.292391 0.164802 -0.189325 0.399040 0.077030 0.398395 34O 3px -0.245476 0.193393 0.257783 -0.329876 -0.189147 0.466859 34O 3py 0.046903 -0.699849 0.134471 -0.386319 0.048044 -0.381174 34O 1dz2 -0.000989 -0.001198 0.002514 -0.002961 -0.003062 0.002665 34O 1dxz -0.000193 -0.003103 -0.000042 -0.003202 0.000432 -0.002985 34O 1dyz -0.003147 -0.002494 0.003213 -0.002040 -0.001160 -0.000810 34O 1dx2y2 0.002143 0.000076 -0.001953 0.005442 0.002878 -0.002055 34O 1dxy 0.000752 0.004941 0.001619 0.001732 -0.003555 0.004431 34O 2dz2 -0.006891 -0.006737 0.004062 -0.005646 -0.013106 -0.019325 34O 2dxz -0.000344 0.003081 -0.001597 -0.000933 0.000147 0.006002 34O 2dyz -0.001556 -0.017399 0.015591 -0.009383 0.001835 -0.005181 34O 2dx2y2 -0.028894 0.002444 0.004332 -0.023731 0.008497 0.011266 34O 2dxy -0.001196 -0.017802 0.008631 0.001485 -0.018148 -0.009737 34O 1f0 0.000017 -0.000923 -0.000168 0.000838 -0.000044 0.000084 34O 1f+1 0.001234 0.000355 -0.000128 0.001375 0.000158 -0.002109 34O 1f-1 0.000488 0.000469 -0.000178 -0.000059 0.000118 0.001146 34O 1f+2 0.001114 0.000950 0.000247 0.000411 -0.000047 -0.000024 34O 1f-2 0.000104 -0.000975 0.000594 -0.000198 -0.000061 0.000504 34O 1f+3 0.001937 0.000686 -0.000928 0.000910 0.000119 0.000264 34O 1f-3 0.000074 0.001173 -0.000261 -0.000461 0.000489 0.001935 35O 1s -0.004950 0.003115 -0.004093 0.003023 -0.009692 -0.005657 35O 2s -0.012247 0.007562 -0.010731 0.008039 -0.023168 -0.012623 35O 3s 0.027414 -0.011593 0.030515 -0.026863 0.027543 -0.005233 35O 4s -0.007586 0.022230 -0.017405 0.058549 0.149665 0.159343 35O 5s -0.497751 -0.354420 -0.140289 0.149083 -0.249179 0.009834 35O 1pz 0.023124 0.007084 0.045445 0.024230 0.022919 -0.021144 35O 1px 0.048993 0.024995 0.039335 -0.017768 0.065441 -0.002084 35O 1py -0.015217 -0.013925 0.034621 -0.036321 0.057169 -0.005428 35O 2pz 0.064192 0.036188 0.091986 0.071918 0.025682 -0.053199 35O 2px 0.011815 0.039401 0.011934 0.022045 0.061103 0.052564 35O 2py -0.066829 -0.046628 0.062327 -0.011418 0.071853 0.000071 35O 3pz -0.642117 -0.061059 -0.461397 -0.205987 0.007476 0.333215 35O 3px -0.225063 -0.406285 -0.002759 0.117704 0.168655 0.306560 35O 3py -0.189003 0.121783 -0.233079 0.103597 0.038000 0.325539 35O 1dz2 -0.001816 -0.001096 -0.000907 0.000592 0.001043 0.000520 35O 1dxz 0.004746 -0.001783 0.002840 -0.000498 -0.002635 -0.003111 35O 1dyz 0.000084 0.002520 -0.001303 0.000783 -0.002096 -0.003744 35O 1dx2y2 -0.002054 0.001372 -0.000105 -0.000374 -0.001764 -0.002290 35O 1dxy 0.000376 0.002435 -0.000886 -0.001186 -0.003823 -0.003450 35O 2dz2 0.001198 0.027195 -0.000740 0.003520 0.008352 -0.007057 35O 2dxz -0.010416 0.007156 -0.004134 0.014570 -0.013203 0.004276 35O 2dyz -0.017802 -0.000509 -0.018593 0.000749 -0.005741 -0.006431 35O 2dx2y2 -0.003934 -0.005336 -0.014458 0.012966 -0.012697 0.019016 35O 2dxy -0.012403 -0.009382 -0.017394 0.019375 -0.014478 0.011876 35O 1f0 0.000907 -0.000275 0.000822 -0.000516 0.000256 -0.000423 35O 1f+1 -0.000459 0.001800 -0.000153 -0.000654 0.000112 -0.002387 35O 1f-1 0.000276 -0.000144 -0.000349 -0.001596 -0.000346 -0.000577 35O 1f+2 -0.000333 0.000586 -0.000335 0.000719 0.000040 0.000085 35O 1f-2 -0.001414 0.000331 -0.001091 -0.000431 -0.000313 0.000469 35O 1f+3 -0.001145 0.000894 0.000662 -0.000513 0.000197 -0.000278 35O 1f-3 -0.000118 0.001879 0.001003 0.000249 0.000029 -0.002454 198 199 200 201 202 203 0.54685 0.54783 0.55891 0.57115 0.57562 0.57584 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000005 0.000134 -0.003250 -0.003670 0.001211 -0.000165 0Cu 2s 0.001282 -0.000698 0.008527 0.014906 -0.003732 0.001648 0Cu 3s 0.002116 0.000586 -0.028643 -0.023302 0.009742 0.000628 0Cu 4s -0.016644 0.005257 -0.017860 -0.085118 0.014272 -0.015771 0Cu 5s 0.073660 0.059740 0.568445 1.598261 -0.075409 0.326170 0Cu 6s -0.213293 -0.254680 -0.619684 -2.155740 -0.316073 -0.292886 0Cu 1pz 0.010917 0.005006 0.004458 -0.002742 0.019631 -0.024019 0Cu 1px -0.000167 0.000642 -0.015111 -0.014636 0.009098 -0.000946 0Cu 1py -0.040355 0.003680 -0.018031 -0.004453 -0.023668 -0.023321 0Cu 2pz -0.030433 -0.013414 -0.012224 0.009418 -0.054493 0.066723 0Cu 2px 0.000078 -0.002073 0.041165 0.036765 -0.025616 0.002529 0Cu 2py 0.115289 -0.010131 0.051686 0.012165 0.065788 0.064521 0Cu 3pz -0.021780 -0.015625 -0.010470 -0.014348 -0.041102 0.048864 0Cu 3px 0.004698 0.001634 0.038489 0.070396 -0.015086 0.002924 0Cu 3py 0.040658 -0.007844 0.018343 0.011283 0.047635 0.051401 0Cu 1dz2 -0.013689 0.016377 0.010161 -0.007623 -0.008675 0.009805 0Cu 1dxz 0.014128 0.006421 0.010221 0.011576 -0.006485 -0.000953 0Cu 1dyz -0.016717 -0.002501 0.006627 0.011239 0.004141 -0.005628 0Cu 1dx2y2 -0.006225 0.011236 -0.014756 -0.015127 -0.006563 0.008858 0Cu 1dxy 0.060972 -0.013343 -0.018815 -0.017023 -0.005835 0.005993 0Cu 2dz2 -0.011284 0.015760 0.006347 -0.001696 -0.018548 0.016935 0Cu 2dxz 0.012924 0.008460 0.005451 0.006537 -0.002613 -0.006398 0Cu 2dyz -0.010085 -0.011919 0.003680 0.005176 0.006239 -0.001877 0Cu 2dx2y2 0.003116 0.012691 -0.009594 -0.001282 -0.000015 0.009232 0Cu 2dxy 0.034065 -0.006613 -0.009502 -0.011598 -0.013884 -0.004403 0Cu 3dz2 0.050507 -0.029259 -0.023339 0.009926 0.102893 -0.084789 0Cu 3dxz -0.047459 -0.040641 -0.019864 0.002530 -0.002680 0.044331 0Cu 3dyz 0.040729 0.120905 -0.010229 -0.002330 -0.012594 -0.014182 0Cu 3dx2y2 -0.034169 -0.042560 0.041599 -0.038810 -0.017971 -0.041962 0Cu 3dxy -0.081871 0.032042 0.013121 0.016259 0.076101 0.046645 0Cu 4pz 0.529982 0.306109 0.229486 0.164479 0.806630 -0.930438 0Cu 4px -0.006473 0.001173 -0.822026 -1.129296 0.371383 -0.060736 0Cu 4py -0.755523 0.105370 -0.520611 -0.240763 -0.907509 -1.028854 0Cu 4dz2 0.165952 -0.716484 0.038241 -0.758331 0.087691 -0.190190 0Cu 4dxz 0.281521 -0.100658 0.109366 -0.674573 -0.313018 0.541631 0Cu 4dyz -0.405258 -1.590565 -0.009483 -0.081693 -0.065267 -0.226114 0Cu 4dx2y2 -0.812823 -0.239396 -0.218067 0.650743 -0.316765 -0.128329 0Cu 4dxy 0.749333 -0.704299 0.363730 0.638761 0.556918 0.027998 0Cu 1f0 0.000060 0.000296 -0.000762 0.000237 0.001231 0.000100 0Cu 1f+1 -0.000217 -0.000137 0.001080 -0.000711 -0.000615 0.000597 0Cu 1f-1 0.000387 0.000333 0.000746 -0.000165 0.000410 0.001937 0Cu 1f+2 0.000051 0.000867 0.001701 -0.000972 0.001071 -0.001100 0Cu 1f-2 0.000354 -0.000894 0.000965 0.000109 0.001257 0.000701 0Cu 1f+3 -0.000303 -0.000063 0.001726 -0.000601 -0.001006 0.000001 0Cu 1f-3 0.000359 0.000322 0.000860 -0.000066 0.000695 0.000299 1Cu 1s 0.000131 0.000138 -0.003393 0.003403 0.001391 -0.000310 1Cu 2s -0.001867 -0.000448 0.009224 -0.014201 -0.004518 0.002219 1Cu 3s -0.001443 0.001063 -0.029345 0.020964 0.010788 -0.000321 1Cu 4s 0.020426 0.001630 -0.022479 0.083492 0.019103 -0.018877 1Cu 5s -0.110583 0.048483 0.668215 -1.560469 -0.166790 0.390283 1Cu 6s 0.168008 -0.265900 -0.779348 2.131819 -0.175256 -0.463227 1Cu 1pz 0.008473 -0.008536 -0.004100 -0.000794 -0.019349 0.024204 1Cu 1px -0.000708 -0.000525 0.016075 -0.013301 -0.009768 0.001588 1Cu 1py -0.040107 0.008997 0.017713 -0.003596 0.023461 0.024025 1Cu 2pz -0.023729 0.023348 0.011084 0.003968 0.053769 -0.067244 1Cu 2px 0.001620 0.001731 -0.043609 0.033056 0.027253 -0.004094 1Cu 2py 0.114458 -0.026116 -0.050732 0.009726 -0.065243 -0.066458 1Cu 3pz -0.015808 0.021625 0.011330 -0.017851 0.039915 -0.049253 1Cu 3px 0.005407 -0.001783 -0.042830 0.067707 0.018820 -0.006633 1Cu 3py 0.041781 -0.004641 -0.018524 0.010070 -0.046933 -0.053141 1Cu 1dz2 0.017487 0.011568 0.009859 0.008932 -0.008606 0.010558 1Cu 1dxz -0.011772 0.009959 0.010938 -0.011092 -0.006280 -0.001736 1Cu 1dyz 0.015261 -0.006766 0.006935 -0.011139 0.003749 -0.004962 1Cu 1dx2y2 0.009398 0.009361 -0.015472 0.014803 -0.005468 0.008722 1Cu 1dxy -0.061485 0.006430 -0.020315 0.016517 -0.005035 0.003608 1Cu 2dz2 0.015086 0.011458 0.006352 0.003596 -0.018518 0.017585 1Cu 2dxz -0.009783 0.011897 0.005736 -0.006449 -0.002327 -0.007629 1Cu 2dyz 0.006036 -0.013827 0.003547 -0.004824 0.006263 -0.001475 1Cu 2dx2y2 0.000926 0.013364 -0.009855 0.000939 0.000487 0.009385 1Cu 2dxy -0.034219 0.004537 -0.010456 0.011479 -0.013342 -0.006311 1Cu 3dz2 -0.055475 -0.012093 -0.022654 -0.020667 0.101611 -0.086927 1Cu 3dxz 0.032159 -0.053620 -0.019252 -0.002511 -0.004798 0.051251 1Cu 3dyz -0.002046 0.124045 -0.006917 -0.003705 -0.014765 -0.015342 1Cu 3dx2y2 0.019654 -0.051434 0.041120 0.040804 -0.017660 -0.044139 1Cu 3dxy 0.088265 0.003408 0.015564 -0.017273 0.074843 0.053012 1Cu 4pz 0.403001 -0.459060 -0.234679 0.229871 -0.790201 0.948747 1Cu 4px -0.035231 -0.013408 0.891938 -1.064401 -0.431030 0.118543 1Cu 4py -0.768732 0.128300 0.521720 -0.203917 0.893102 1.072164 1Cu 4dz2 -0.373454 -0.607884 -0.019709 0.759761 0.124930 -0.221996 1Cu 4dxz -0.332130 -0.003973 0.065153 0.734395 -0.275162 0.532339 1Cu 4dyz -0.107111 -1.599671 -0.039324 0.116263 -0.055121 -0.247280 1Cu 4dx2y2 0.717038 -0.494747 -0.162420 -0.636045 -0.359576 -0.104439 1Cu 4dxy -0.940309 -0.432169 0.379938 -0.633735 0.530533 0.043211 1Cu 1f0 -0.000062 -0.000277 0.000743 0.000357 -0.001208 -0.000136 1Cu 1f+1 -0.000141 0.000195 -0.001044 -0.000828 0.000587 -0.000589 1Cu 1f-1 0.000299 -0.000444 -0.000730 -0.000263 -0.000412 -0.001924 1Cu 1f+2 -0.000198 -0.000858 -0.001651 -0.000938 -0.001102 0.001101 1Cu 1f-2 0.000632 0.000742 -0.000971 0.000065 -0.001253 -0.000686 1Cu 1f+3 -0.000221 0.000146 -0.001690 -0.000747 0.000974 0.000031 1Cu 1f-3 0.000242 -0.000419 -0.000837 -0.000074 -0.000715 -0.000274 2C 1s -0.009322 -0.016186 0.007857 -0.000118 0.001195 -0.005700 2C 2s -0.020443 -0.040183 0.020234 0.000332 0.003288 -0.014061 2C 3s -0.020957 0.064415 -0.011219 -0.007361 -0.011282 0.022514 2C 4s 0.674945 -0.010890 0.007362 0.063174 -0.020529 0.034661 2C 5s -4.936343 11.323164 -8.432546 -2.284175 0.192547 1.956358 2C 1pz 0.006979 0.000334 0.012209 -0.026011 -0.025527 -0.039489 2C 1px -0.033336 -0.006561 0.012257 0.065437 0.023233 0.116345 2C 1py 0.017852 -0.041517 0.021275 0.009837 0.011093 0.011001 2C 2pz 0.025084 -0.090633 -0.000825 -0.115198 -0.068367 -0.174138 2C 2px -0.108286 -0.054398 0.026928 0.251876 0.001554 0.420159 2C 2py 0.105565 -0.244778 0.051429 0.030372 0.057563 -0.021867 2C 3pz -1.154760 2.909021 -2.263682 -0.377853 0.420691 0.830847 2C 3px -0.104638 0.637542 -0.703345 -0.892013 -0.519538 -0.860340 2C 3py -0.289311 1.961755 -1.135034 -0.410853 -0.321701 0.252269 2C 1dz2 -0.000956 0.002415 -0.004924 0.001135 0.001025 0.003503 2C 1dxz -0.000965 0.003002 -0.004176 -0.004203 0.002904 -0.006573 2C 1dyz -0.000380 0.004425 -0.003524 -0.001443 -0.000019 0.001163 2C 1dx2y2 0.002543 -0.002674 0.003012 -0.000954 0.001095 -0.001493 2C 1dxy 0.000408 0.001267 -0.000191 -0.001344 -0.002289 -0.003615 2C 2dz2 0.009635 -0.072496 0.012254 0.007897 0.037710 -0.013430 2C 2dxz 0.071473 -0.041042 0.016881 0.000476 -0.020199 -0.051373 2C 2dyz -0.061545 -0.030377 -0.020659 -0.039007 -0.032350 -0.028324 2C 2dx2y2 0.023995 -0.006744 -0.036810 -0.012372 0.012296 -0.050496 2C 2dxy 0.006255 -0.017130 -0.014737 0.027600 0.107837 -0.013424 2C 1f0 0.000004 0.004146 -0.002544 0.000960 -0.003902 0.006316 2C 1f+1 0.002091 -0.000756 0.000741 -0.001166 -0.001272 -0.001529 2C 1f-1 0.003853 0.002855 -0.006613 -0.002560 0.000681 -0.002081 2C 1f+2 0.002548 0.000270 0.000772 -0.000839 -0.000467 -0.001641 2C 1f-2 0.006485 0.008993 -0.008966 0.001817 -0.000504 0.005154 2C 1f+3 -0.003380 -0.013210 0.006979 0.001919 0.000239 -0.001660 2C 1f-3 0.000807 0.010709 -0.005586 -0.000704 -0.000343 0.003610 3C 1s 0.010736 0.014371 0.006499 -0.001129 -0.002161 -0.000404 3C 2s 0.023821 0.036240 0.016853 -0.002201 -0.005504 -0.000450 3C 3s -0.036317 -0.053900 -0.007789 -0.012433 0.011657 -0.003274 3C 4s -0.192693 -0.005346 0.003316 0.179904 0.022689 -0.010977 3C 5s 6.505341-12.486862 -7.233555 -0.572497 0.806484 -0.214016 3C 1pz 0.032739 0.026338 0.013874 -0.007724 0.025962 -0.010353 3C 1px -0.025146 -0.000254 0.005600 0.075178 -0.115201 0.008582 3C 1py -0.016640 0.005667 -0.015967 0.010412 -0.023191 0.012823 3C 2pz 0.237141 0.131928 0.027625 -0.027506 0.051344 0.021288 3C 2px 0.009678 0.011512 -0.000410 0.331296 -0.426595 -0.053581 3C 2py -0.243049 -0.014822 -0.001558 0.025692 -0.102085 0.076815 3C 3pz 0.530715 -1.850723 -0.789614 0.027515 -0.050904 0.164455 3C 3px 0.774203 -1.047507 -0.506772 -0.591073 1.054877 -0.584395 3C 3py -1.893581 3.213457 2.070565 -0.065730 -0.037920 -0.111528 3C 1dz2 -0.000893 -0.000282 0.000457 -0.001269 -0.000418 0.000355 3C 1dxz 0.001043 -0.001950 -0.002428 0.000721 0.002588 -0.001659 3C 1dyz -0.003522 0.004794 0.002441 -0.001685 0.000996 0.002036 3C 1dx2y2 -0.002983 0.004649 0.005942 -0.001139 0.004269 -0.001104 3C 1dxy -0.002985 0.002855 0.002285 0.005223 -0.006720 -0.002780 3C 2dz2 -0.011919 -0.023128 0.021629 -0.005374 0.055151 -0.090196 3C 2dxz 0.053966 -0.020131 0.015121 -0.020817 0.034116 0.042173 3C 2dyz -0.080053 -0.012007 0.031922 0.007283 0.012042 0.019811 3C 2dx2y2 -0.037683 -0.051565 -0.028068 -0.018024 0.019040 0.030036 3C 2dxy -0.103097 -0.016147 -0.003032 0.004550 -0.051015 0.032639 3C 1f0 -0.003282 -0.001380 0.001980 -0.002669 0.003454 0.001194 3C 1f+1 -0.005572 -0.012369 -0.006520 0.000503 -0.000178 -0.000669 3C 1f-1 -0.001957 -0.007556 -0.003587 0.002348 0.001360 -0.002217 3C 1f+2 -0.000185 0.009317 0.008623 -0.001466 -0.000257 -0.000122 3C 1f-2 -0.003948 -0.000328 0.000653 -0.001244 0.002001 0.001591 3C 1f+3 0.005190 -0.006876 -0.004318 -0.003310 0.007234 0.000890 3C 1f-3 -0.001173 -0.002322 -0.001344 -0.000169 -0.001153 0.002863 4C 1s 0.005922 -0.004366 -0.006376 0.000298 -0.000673 0.002451 4C 2s 0.012610 -0.009454 -0.014785 0.000559 -0.000929 0.005631 4C 3s -0.086916 -0.065822 -0.024551 0.016637 -0.001638 -0.038478 4C 4s 0.391601 1.106132 0.184874 -0.231855 -0.016891 0.282869 4C 5s 3.847342 -4.635421 6.867857 1.310790 -0.560444 -0.685975 4C 1pz 0.037734 0.005492 0.048575 0.059603 -0.008125 0.083149 4C 1px 0.069405 0.022423 -0.021526 -0.163111 -0.016223 -0.236380 4C 1py 0.024671 0.021263 0.017019 -0.002844 -0.009117 -0.047393 4C 2pz 0.197572 -0.015432 0.226821 -0.036418 0.002992 -0.017250 4C 2px 0.166772 -0.051034 -0.083689 0.069884 -0.064728 0.081177 4C 2py 0.217800 -0.116991 0.163393 0.052082 -0.004151 -0.015339 4C 3pz -1.381942 6.935810 -3.730737 -1.545216 -0.146349 1.073015 4C 3px -0.633573 1.445404 -0.679644 0.835489 0.283604 0.665008 4C 3py -1.510749 4.660656 -2.562834 -0.782039 0.193788 0.822662 4C 1dz2 0.001498 0.005387 -0.003724 -0.005639 0.001465 -0.008178 4C 1dxz -0.004189 0.001909 -0.002412 0.008118 -0.001563 0.012143 4C 1dyz 0.003327 0.008483 -0.010010 -0.003189 -0.003632 0.002684 4C 1dx2y2 -0.000761 -0.005211 0.004452 -0.000569 0.000264 -0.000491 4C 1dxy -0.001367 0.000036 -0.001434 0.005340 0.003511 0.010420 4C 2dz2 -0.145366 0.115735 -0.013118 -0.100929 -0.034624 -0.086170 4C 2dxz -0.114423 -0.073659 -0.068924 0.215648 -0.024363 0.248960 4C 2dyz -0.045990 0.027346 0.073106 0.004563 0.068509 -0.047771 4C 2dx2y2 0.155605 0.112998 0.049694 -0.004621 -0.088713 0.072937 4C 2dxy 0.057785 0.016863 0.059207 0.127667 -0.020983 0.219077 4C 1f0 -0.006729 -0.000937 -0.006184 -0.000068 -0.002220 0.002996 4C 1f+1 -0.014727 -0.004726 -0.012896 0.003100 0.003789 -0.003029 4C 1f-1 -0.002004 0.002541 -0.002406 -0.004652 0.002231 -0.007359 4C 1f+2 0.007673 0.008585 0.010026 -0.009197 -0.000899 -0.009354 4C 1f-2 0.000928 -0.000664 -0.001556 0.006517 -0.003631 0.007864 4C 1f+3 -0.001926 0.004151 0.003141 -0.008284 -0.000061 -0.013193 4C 1f-3 -0.008097 -0.001472 -0.010313 -0.007777 0.001509 -0.015512 5C 1s -0.001501 0.004369 -0.006680 -0.000590 0.003701 -0.000873 5C 2s -0.004709 0.010150 -0.015444 -0.002252 0.008608 -0.001574 5C 3s 0.163552 0.009233 -0.030139 0.025849 -0.056022 0.013593 5C 4s -0.867688 -0.766654 0.277599 -0.142417 0.335418 -0.132359 5C 5s -4.769687 5.750338 6.338593 0.562466 0.151687 -0.573911 5C 1pz -0.091374 -0.013400 0.009584 0.060165 -0.092560 0.001122 5C 1px 0.013983 0.013275 0.050771 -0.172678 0.236123 0.021651 5C 1py 0.089721 0.014436 -0.033765 -0.055361 0.065475 0.004123 5C 2pz -0.271762 0.131500 0.125269 0.009216 0.014558 0.010656 5C 2px 0.009574 0.089549 0.214912 0.049271 -0.070144 -0.063552 5C 2py 0.317112 -0.081882 -0.154669 -0.001264 -0.057829 0.034227 5C 3pz 2.477723 -4.461769 -1.856750 -0.217490 0.550243 -0.288184 5C 3px 1.154897 -2.834814 -1.277961 0.993265 -0.300676 0.212866 5C 3py -3.668012 7.457002 2.991635 0.132173 -0.842799 0.370990 5C 1dz2 0.002437 -0.001841 -0.000717 -0.000568 0.004883 -0.002732 5C 1dxz 0.004778 -0.007087 -0.003091 0.003324 -0.006555 0.001903 5C 1dyz -0.003872 0.009051 0.008182 0.003779 -0.009519 0.001912 5C 1dx2y2 -0.013176 0.010299 0.004144 0.004446 -0.005775 -0.000134 5C 1dxy -0.002504 0.006329 0.004013 -0.010695 0.013195 0.005268 5C 2dz2 0.082158 0.112187 -0.052351 -0.084204 -0.011731 0.093817 5C 2dxz 0.019345 0.055798 -0.018478 0.125371 -0.202383 0.038478 5C 2dyz 0.135083 -0.020376 -0.095444 0.087340 -0.065555 -0.071194 5C 2dx2y2 -0.016900 -0.021432 0.081920 0.155322 -0.150743 -0.060437 5C 2dxy 0.017255 0.007453 -0.007849 -0.122182 0.231040 0.013064 5C 1f0 0.003992 0.000838 -0.004465 0.004476 -0.011993 0.000784 5C 1f+1 0.009577 0.001927 -0.009899 -0.004829 0.008429 0.002807 5C 1f-1 0.000017 -0.002177 -0.000217 0.004654 -0.001459 -0.004157 5C 1f+2 -0.006595 0.003454 0.002225 -0.000970 0.003749 0.001208 5C 1f-2 -0.012256 0.000896 0.007440 -0.012235 0.017872 0.002515 5C 1f+3 0.012820 -0.000241 -0.011402 -0.006887 0.005629 0.006378 5C 1f-3 -0.014240 0.000032 0.012087 0.002489 0.004759 -0.002947 6C 1s 0.003071 0.003707 -0.006678 -0.000274 0.003688 -0.000818 6C 2s 0.008254 0.008208 -0.015454 0.000280 0.008585 -0.001450 6C 3s -0.150701 0.060751 -0.030643 -0.024449 -0.055417 0.011107 6C 4s 0.563661 -1.007697 0.274359 0.160916 0.331575 -0.109756 6C 5s 6.258448 4.023115 6.441424 -0.388323 0.143430 -0.585191 6C 1pz -0.080730 0.043408 -0.014405 0.053773 0.094752 -0.002952 6C 1px 0.008013 -0.023928 -0.039057 -0.163227 -0.245116 -0.013431 6C 1py 0.078751 -0.043549 0.038777 -0.050241 -0.067558 -0.003321 6C 2pz -0.297477 -0.039127 -0.130378 0.004751 -0.012556 -0.014623 6C 2px -0.012954 -0.092777 -0.213101 0.038832 0.070501 0.055318 6C 2py 0.323844 -0.022403 0.158551 0.001917 0.058098 -0.030334 6C 3pz 3.730825 3.466520 1.927894 -0.166615 -0.547031 0.278592 6C 3px 1.972644 2.369094 1.232989 0.961264 0.367242 -0.269229 6C 3py -5.781242 -5.953092 -3.090735 0.072321 0.828282 -0.349126 6C 1dz2 -0.002816 -0.000849 -0.000818 0.000129 0.004908 -0.002761 6C 1dxz -0.006714 -0.005507 -0.002922 -0.002917 -0.006700 0.002146 6C 1dyz 0.006203 0.007302 0.008558 -0.002940 -0.009710 0.001741 6C 1dx2y2 0.015509 0.005404 0.004717 -0.004099 -0.006120 0.000268 6C 1dxy 0.004470 0.005753 0.003400 0.010191 0.013658 0.004724 6C 2dz2 -0.041675 0.134560 -0.057171 0.083118 -0.007747 0.090399 6C 2dxz -0.003925 0.056038 -0.009402 -0.116896 -0.209202 0.042105 6C 2dyz -0.130803 0.020418 -0.092949 -0.093374 -0.067767 -0.067302 6C 2dx2y2 0.007161 -0.029301 0.089274 -0.144794 -0.157808 -0.046424 6C 2dxy -0.008730 0.016076 -0.015976 0.112406 0.237030 0.008402 6C 1f0 0.003635 -0.001907 0.004245 0.004163 0.012093 -0.000950 6C 1f+1 0.008100 -0.004961 0.010191 -0.003965 -0.008779 -0.002366 6C 1f-1 0.000749 0.002184 -0.000035 0.004667 0.001562 0.004082 6C 1f+2 -0.007240 -0.001160 -0.002343 -0.000930 -0.003653 -0.001100 6C 1f-2 -0.011937 0.002729 -0.006846 -0.011992 -0.018357 -0.002096 6C 1f+3 0.011923 -0.003849 0.011848 -0.006182 -0.005954 -0.005795 6C 1f-3 -0.013166 0.004624 -0.012385 0.002044 -0.004595 0.002399 7C 1s -0.006863 -0.002430 -0.006381 -0.000419 -0.000605 0.002287 7C 2s -0.014668 -0.005370 -0.014800 -0.000906 -0.000778 0.005394 7C 3s 0.063859 -0.086445 -0.022541 -0.018633 -0.003718 -0.040554 7C 4s -0.038745 1.160112 0.165266 0.236756 0.000196 0.273853 7C 5s -5.215482 -3.282245 6.901792 -0.849362 -0.563834 -0.460920 7C 1pz 0.036222 -0.016310 -0.050750 0.053011 0.011053 -0.085802 7C 1px 0.058670 -0.042311 0.029190 -0.150680 0.008196 0.244438 7C 1py 0.017323 -0.027655 -0.016953 -0.002130 0.008081 0.050951 7C 2pz 0.197005 -0.043224 -0.221807 -0.048884 -0.009747 0.020030 7C 2px 0.177000 0.001387 0.075873 0.066777 0.074227 -0.093589 7C 2py 0.244506 0.046526 -0.162883 0.041009 0.006582 0.009185 7C 3pz -3.560502 -6.218003 3.810196 -1.239540 0.106263 -0.877201 7C 3px -1.041831 -1.173550 0.599039 0.875586 -0.216227 -0.689807 7C 3py -2.923706 -3.987479 2.574366 -0.559118 -0.213771 -0.744533 7C 1dz2 0.000441 0.005569 -0.003905 0.005043 0.001771 -0.009382 7C 1dxz 0.004812 0.000882 -0.002138 -0.007559 -0.002014 0.012242 7C 1dyz -0.000217 0.009187 -0.010264 0.002944 -0.003485 0.001846 7C 1dx2y2 -0.000997 -0.005360 0.004440 0.000788 0.000302 -0.000093 7C 1dxy 0.001402 -0.000267 -0.001254 -0.005004 0.003280 0.010686 7C 2dz2 0.169916 0.067039 -0.017342 0.094402 -0.027695 -0.085437 7C 2dxz 0.082757 -0.109814 -0.052310 -0.207623 -0.040021 0.265868 7C 2dyz 0.048740 0.009207 0.073547 -0.010780 0.065808 -0.034536 7C 2dx2y2 -0.112330 0.154585 0.047940 0.016701 -0.086525 0.063799 7C 2dxy -0.054653 0.029622 0.067994 -0.113786 -0.027781 0.226287 7C 1f0 -0.006084 0.002931 0.005946 0.000028 0.002366 -0.002903 7C 1f+1 -0.012847 0.008848 0.012560 0.004164 -0.003491 0.003023 7C 1f-1 -0.002898 -0.001975 0.002719 -0.003947 -0.002536 0.007609 7C 1f+2 0.004780 -0.010531 -0.009316 -0.009390 0.000078 0.009999 7C 1f-2 0.001089 0.000390 0.001134 0.006041 0.004017 -0.008283 7C 1f+3 -0.003248 -0.003449 -0.002672 -0.007728 -0.000483 0.013501 7C 1f-3 -0.007551 0.003456 0.010762 -0.006440 -0.001942 0.016159 8C 1s -0.005543 0.017230 0.006286 0.001435 -0.002154 -0.000300 8C 2s -0.010948 0.042412 0.016410 0.002955 -0.005507 -0.000220 8C 3s 0.016888 -0.062985 -0.007929 0.012866 0.011718 -0.003956 8C 4s 0.179844 -0.070421 0.014709 -0.188888 0.021355 -0.007547 8C 5s -10.000888 -9.871538 -7.400853 0.416792 0.782151 -0.171288 8C 1pz 0.022058 -0.036804 -0.012657 -0.005929 -0.026019 0.009370 8C 1px -0.022386 0.013400 -0.011425 0.067979 0.118654 -0.012337 8C 1py -0.016789 0.001576 0.014325 0.010707 0.024411 -0.013389 8C 2pz 0.179239 -0.205134 -0.021181 -0.023279 -0.051744 -0.026186 8C 2px 0.009782 0.004422 -0.021038 0.310351 0.441437 0.036287 8C 2py -0.217535 0.096943 -0.006611 0.019818 0.106187 -0.075147 8C 3pz 1.071607 1.610447 0.793821 0.017283 0.051910 -0.162900 8C 3px 1.058514 0.723191 0.583144 -0.503763 -1.084934 0.611273 8C 3py -2.786085 -2.488310 -2.097924 -0.105745 0.020005 0.135157 8C 1dz2 0.000794 -0.000525 0.000404 0.001277 -0.000398 0.000274 8C 1dxz -0.001571 -0.001512 -0.002398 -0.001037 0.002528 -0.001642 8C 1dyz 0.004769 0.003528 0.002406 0.001779 0.001055 0.001976 8C 1dx2y2 0.004275 0.003587 0.005916 0.001180 0.004409 -0.001237 8C 1dxy 0.003618 0.001653 0.002669 -0.004916 -0.006930 -0.002605 8C 2dz2 0.003735 -0.026401 0.020403 0.000364 0.057090 -0.094870 8C 2dxz -0.055690 -0.000797 0.013147 0.021028 0.033497 0.042049 8C 2dyz 0.070623 -0.035960 0.032928 -0.006274 0.011509 0.020430 8C 2dx2y2 0.018818 -0.058579 -0.028075 0.017421 0.020419 0.025960 8C 2dxy 0.091130 -0.051713 0.000242 0.000950 -0.051799 0.032738 8C 1f0 -0.002686 0.002451 -0.001679 -0.002624 -0.003533 -0.000929 8C 1f+1 -0.001341 0.013531 0.006307 0.000658 0.000223 0.000835 8C 1f-1 0.000544 0.008111 0.003507 0.002673 -0.001266 0.002103 8C 1f+2 -0.003077 -0.009271 -0.008691 -0.001687 0.000382 0.000240 8C 1f-2 -0.003574 0.001247 -0.000828 -0.001336 -0.002062 -0.001515 8C 1f+3 0.006886 0.004445 0.004571 -0.002764 -0.007426 -0.000753 8C 1f-3 -0.000192 0.002568 0.001379 -0.000294 0.001013 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0.000106 31O 1f+1 0.000556 -0.001027 -0.000128 0.000228 0.000954 -0.000564 31O 1f-1 0.000346 -0.001087 -0.000014 -0.000007 0.000677 -0.000360 31O 1f+2 -0.000730 -0.000278 0.000667 -0.000901 -0.000853 -0.000737 31O 1f-2 -0.002110 0.000979 0.000132 -0.001516 -0.003471 0.000227 31O 1f+3 0.000282 -0.000893 -0.000081 0.000664 0.001276 0.000460 31O 1f-3 -0.002400 -0.000069 -0.000878 -0.001606 -0.001881 -0.000181 32O 1s 0.005081 -0.000877 -0.014544 0.003054 0.002893 -0.000102 32O 2s 0.012450 -0.002303 -0.032611 0.006574 0.005877 -0.000263 32O 3s -0.020469 0.006799 0.003473 0.006859 0.010239 0.002945 32O 4s -0.019621 -0.013695 0.430606 -0.060447 -0.163227 0.012127 32O 5s -0.344420 0.080135 -0.589355 0.017638 0.381548 -0.132793 32O 1pz 0.007885 -0.057973 0.021976 -0.030967 0.007125 -0.012141 32O 1px -0.006644 -0.023876 -0.061553 0.040664 0.014763 -0.012232 32O 1py 0.067556 -0.014999 0.007187 0.010885 -0.032323 0.016067 32O 2pz -0.001186 -0.130925 0.066115 -0.077778 0.017397 -0.032605 32O 2px 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-0.000342 0.000341 -0.001829 0.000560 -0.001097 32O 1f+1 0.000239 -0.000455 -0.000161 0.001366 0.000436 -0.000328 32O 1f-1 -0.000897 -0.000368 0.000425 -0.001611 0.000594 -0.001659 32O 1f+2 0.000022 -0.000251 -0.000187 0.001068 -0.000588 0.001309 32O 1f-2 0.000536 0.000641 0.000252 -0.001010 -0.000872 -0.000360 32O 1f+3 -0.000304 0.000045 -0.000109 0.000350 0.000739 0.000196 32O 1f-3 0.001507 -0.000529 -0.000000 0.000501 -0.000260 -0.000748 33O 1s 0.004855 -0.000310 -0.003946 -0.004969 0.001723 0.003292 33O 2s 0.012725 0.000320 -0.009982 -0.012874 0.003891 0.009091 33O 3s -0.038741 -0.015133 0.027725 0.034836 -0.001556 -0.032060 33O 4s 0.056757 0.149649 0.000985 0.001042 -0.037049 0.027018 33O 5s -0.153469 -1.603437 -0.175392 -0.628209 0.114378 0.557827 33O 1pz -0.028111 0.013475 -0.024828 0.045057 0.011861 -0.113235 33O 1px 0.020044 -0.009908 0.005704 -0.081124 0.004671 0.085417 33O 1py -0.039060 0.027906 -0.020437 0.011951 -0.036730 -0.055046 33O 2pz -0.034451 -0.058887 -0.027788 -0.010121 0.025806 -0.046192 33O 2px -0.029117 -0.005160 0.082230 -0.086636 0.014688 0.062018 33O 2py -0.092275 0.020807 -0.018506 -0.002843 -0.098791 -0.055275 33O 3pz 0.558460 -0.011018 -0.621635 -0.104940 -0.009936 -0.326214 33O 3px 0.218569 1.152362 -0.074534 0.672868 -0.020508 -0.321807 33O 3py 0.564534 0.172062 -0.307200 0.029436 0.416504 -0.268347 33O 1dz2 -0.003079 -0.001506 0.001270 -0.003020 -0.000386 0.000452 33O 1dxz 0.001620 -0.000925 -0.004275 0.000385 -0.001084 -0.002209 33O 1dyz -0.000060 0.002292 -0.000386 -0.000937 0.000470 -0.000788 33O 1dx2y2 0.001428 0.004143 0.001256 0.003185 -0.001160 -0.000236 33O 1dxy 0.003021 0.000848 -0.000819 0.002515 0.002608 -0.003745 33O 2dz2 0.012096 0.001283 -0.011285 -0.009454 -0.018301 0.023111 33O 2dxz -0.004707 0.035000 -0.003054 0.039048 -0.010870 -0.041823 33O 2dyz 0.009642 -0.010536 0.007531 0.005546 0.013424 0.001671 33O 2dx2y2 0.009549 -0.009667 -0.008270 -0.019105 -0.021337 0.023040 33O 2dxy -0.005189 0.006867 0.000686 0.018751 0.004328 -0.015620 33O 1f0 0.001711 0.000599 0.000546 0.001113 0.000069 -0.000563 33O 1f+1 -0.001698 0.001456 0.000877 0.001440 0.000355 -0.002239 33O 1f-1 0.000830 0.000508 -0.001481 0.000260 0.001031 -0.001195 33O 1f+2 0.000743 -0.001016 -0.000299 -0.001762 -0.000426 0.002503 33O 1f-2 -0.000072 0.001452 -0.000944 0.000152 -0.000564 -0.000201 33O 1f+3 0.000593 0.000177 -0.000689 -0.000553 -0.000718 0.000436 33O 1f-3 -0.000209 0.000821 0.000228 0.000110 -0.000305 -0.000037 34O 1s 0.001539 -0.001958 -0.004171 0.004337 0.002317 0.002798 34O 2s 0.002523 -0.005770 -0.010621 0.011482 0.006517 0.006503 34O 3s 0.020724 0.024419 0.030706 -0.033767 -0.023631 -0.007495 34O 4s -0.128852 -0.108735 0.000166 0.026114 0.016268 -0.056213 34O 5s 0.282768 1.225782 -0.356294 0.374416 0.527627 0.278914 34O 1pz 0.010213 -0.034176 -0.029651 0.035196 -0.036246 0.035942 34O 1px 0.029296 -0.004494 -0.011707 -0.086613 -0.120097 -0.008008 34O 1py -0.033768 0.020584 0.012899 0.042060 0.062710 0.043622 34O 2pz 0.043405 -0.038191 -0.024144 0.097376 -0.043667 0.104400 34O 2px -0.010637 0.007028 -0.086588 -0.061029 -0.079558 0.037426 34O 2py -0.081549 -0.025433 -0.010654 0.044051 0.023344 0.087079 34O 3pz -0.295956 -0.230358 -0.163440 -0.434505 -0.298989 -0.318807 34O 3px -0.137089 0.741195 -0.398993 0.344573 0.045637 0.109072 34O 3py 0.555687 0.551056 0.549855 -0.099426 0.452909 -0.227613 34O 1dz2 -0.001708 0.002560 -0.002173 -0.000809 -0.001007 -0.000322 34O 1dxz 0.000125 0.000839 -0.001544 0.003862 0.003017 -0.000541 34O 1dyz -0.001260 0.002210 0.001120 0.000904 0.002595 0.001060 34O 1dx2y2 0.000946 -0.000646 0.003677 -0.000482 0.002429 -0.001621 34O 1dxy -0.004381 -0.002053 -0.002348 -0.001921 -0.001737 0.001206 34O 2dz2 0.017250 -0.001444 0.004553 -0.016223 -0.030953 -0.014252 34O 2dxz 0.007923 0.002623 0.003206 -0.000210 0.001787 -0.001604 34O 2dyz -0.008087 -0.005451 -0.005644 0.013590 0.013149 0.006704 34O 2dx2y2 -0.009917 0.024016 -0.004683 0.027852 0.025550 0.002624 34O 2dxy 0.006664 -0.009424 0.007081 -0.020345 -0.023467 -0.009356 34O 1f0 0.000273 -0.000156 0.000874 0.000255 0.001083 -0.000456 34O 1f+1 0.001680 0.000076 0.001034 -0.001156 -0.001438 -0.000347 34O 1f-1 -0.000138 0.000098 -0.000090 0.000503 0.000804 -0.000365 34O 1f+2 0.000974 0.001439 0.001570 0.000124 0.000108 0.000568 34O 1f-2 0.000336 0.000041 0.000067 0.000618 0.001154 -0.000260 34O 1f+3 0.002046 -0.000727 0.000471 -0.000507 -0.001345 -0.000374 34O 1f-3 -0.001286 0.001145 -0.000841 0.001014 0.002260 0.000204 35O 1s -0.001609 0.001648 -0.003317 0.003078 0.001981 -0.003784 35O 2s -0.002972 0.005080 -0.008499 0.008476 0.004275 -0.009673 35O 3s -0.018092 -0.023930 0.024716 -0.030011 0.000423 0.023224 35O 4s 0.138587 0.125649 -0.012025 0.054138 -0.067182 0.067467 35O 5s 0.128614 -1.307846 -0.133487 0.088948 0.248601 -1.275639 35O 1pz 0.008163 0.004011 0.016913 0.009608 -0.034880 0.055402 35O 1px 0.001424 -0.034808 0.017489 -0.056335 -0.017349 0.125741 35O 1py -0.036484 -0.001058 -0.007713 -0.063990 0.033644 0.094158 35O 2pz 0.018427 -0.023167 0.053524 0.051693 -0.082676 0.013188 35O 2px 0.078379 -0.048422 -0.026906 -0.038906 -0.019804 0.074027 35O 2py -0.037020 0.000467 -0.022769 -0.082054 0.110424 0.063906 35O 3pz 0.238973 0.372185 -0.452231 -0.242546 0.228110 0.603283 35O 3px 0.143684 -0.807147 -0.125083 0.303953 0.177100 -0.534192 35O 3py 0.377963 -0.335993 -0.211849 0.308868 -0.201783 0.039485 35O 1dz2 0.000837 0.000288 -0.000147 -0.001090 0.001736 0.001866 35O 1dxz -0.003691 -0.001435 0.001591 0.004384 -0.000609 -0.003345 35O 1dyz -0.001402 0.000161 0.000721 0.000539 -0.001036 0.001389 35O 1dx2y2 0.000192 0.001689 0.001321 -0.001284 0.000201 0.001113 35O 1dxy -0.003700 0.002942 0.000211 0.000608 -0.001211 0.000088 35O 2dz2 0.000220 0.015456 0.003342 -0.015101 0.003863 0.042248 35O 2dxz 0.006544 0.003300 -0.005247 0.016270 0.007682 -0.021769 35O 2dyz 0.000263 -0.011480 0.002676 -0.015011 -0.005142 -0.011955 35O 2dx2y2 0.005728 0.000492 -0.007341 0.013499 0.006000 -0.028040 35O 2dxy 0.017979 -0.007823 0.000363 0.019985 0.004153 -0.046353 35O 1f0 -0.000586 0.000752 -0.000205 -0.000338 -0.000282 0.000977 35O 1f+1 0.000149 0.000256 0.000798 -0.001290 0.000050 0.001936 35O 1f-1 0.000052 0.000581 -0.001105 -0.000575 0.000028 0.001675 35O 1f+2 0.001704 -0.000482 0.000070 0.000399 -0.000529 -0.000950 35O 1f-2 0.000607 -0.000692 -0.000405 0.000269 0.000146 -0.000761 35O 1f+3 -0.000798 -0.001038 0.000475 -0.000289 0.001077 0.000174 35O 1f-3 -0.001737 0.000717 0.000674 -0.000982 -0.000302 0.002516 204 205 206 207 208 209 0.58495 0.59356 0.61151 0.61352 0.62278 0.62811 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.001830 0.000609 -0.006518 -0.001616 0.001129 0.003443 0Cu 2s 0.006765 -0.000938 0.022610 0.007121 -0.006044 -0.007249 0Cu 3s -0.012794 0.006537 -0.048153 -0.009348 0.004696 0.033539 0Cu 4s -0.035463 -0.002357 -0.109371 -0.046099 0.045105 0.003335 0Cu 5s 0.583646 0.134103 0.819062 0.460751 -0.561320 0.038136 0Cu 6s -0.214717 -2.159299 2.957668 1.030307 0.150971 -0.435758 0Cu 1pz 0.009677 0.010155 -0.002158 0.010493 0.005701 0.001045 0Cu 1px 0.008322 0.005271 0.008519 0.006638 -0.002923 -0.014994 0Cu 1py -0.004322 -0.011946 0.000547 0.011643 -0.001210 0.002955 0Cu 2pz -0.026878 -0.029495 0.005401 -0.028989 -0.019104 -0.003811 0Cu 2px -0.023194 -0.016588 -0.022197 -0.018176 0.008627 0.042352 0Cu 2py 0.011422 0.032196 -0.000901 -0.035479 0.003031 -0.008076 0Cu 3pz -0.020363 -0.006418 0.010754 -0.024939 0.025184 0.009149 0Cu 3px -0.016128 0.011544 -0.034439 -0.018489 0.001301 0.024657 0Cu 3py 0.015819 0.036077 -0.008526 0.011357 0.007975 -0.008214 0Cu 1dz2 0.022803 0.022794 0.002629 -0.016037 -0.013945 -0.012623 0Cu 1dxz 0.007915 0.005836 -0.004428 0.027976 -0.013912 -0.006983 0Cu 1dyz -0.007238 -0.008174 -0.004198 0.006818 0.015658 0.014633 0Cu 1dx2y2 0.025283 0.012741 0.008561 0.003562 0.012240 -0.038217 0Cu 1dxy 0.005584 -0.000746 0.005633 -0.000807 -0.036702 -0.000634 0Cu 2dz2 0.028851 0.008364 0.014054 -0.012312 0.002812 -0.002457 0Cu 2dxz 0.018784 -0.002449 0.011672 0.030497 -0.011562 -0.005409 0Cu 2dyz 0.000115 -0.001329 0.001589 0.008898 0.008545 0.012300 0Cu 2dx2y2 0.025156 0.005884 -0.013847 0.005995 0.016155 -0.012742 0Cu 2dxy 0.007753 -0.002973 -0.006364 -0.005728 -0.034074 0.002700 0Cu 3dz2 -0.139109 -0.008606 -0.105417 0.054729 -0.045464 -0.030604 0Cu 3dxz -0.091256 0.025282 -0.112613 -0.139492 0.042681 0.033837 0Cu 3dyz -0.065414 -0.013895 -0.027692 -0.047000 -0.031351 -0.076945 0Cu 3dx2y2 -0.108399 -0.025449 0.147135 -0.038147 -0.052972 0.006278 0Cu 3dxy -0.039673 0.031593 0.064063 0.030328 0.144651 -0.040863 0Cu 4pz 0.436197 0.206719 -0.067626 0.797706 -0.313151 -0.259826 0Cu 4px 0.221886 -0.012508 0.272976 0.387144 0.010916 -0.428357 0Cu 4py -0.311666 -0.771150 0.113133 -0.038918 -0.385466 0.180799 0Cu 4dz2 0.624281 0.676184 0.489149 -0.124457 -0.873397 0.023901 0Cu 4dxz 0.152636 0.493532 0.601758 -0.076213 0.025531 -0.520204 0Cu 4dyz 0.307814 0.079184 0.008899 0.339257 0.121784 -0.333767 0Cu 4dx2y2 0.053426 0.119245 -0.719069 0.099073 -0.641052 -0.365629 0Cu 4dxy -0.264712 -0.112418 -0.314531 0.325432 -0.168700 0.327503 0Cu 1f0 -0.000407 0.000280 -0.000077 -0.000013 0.000990 -0.001073 0Cu 1f+1 0.000233 0.001080 0.000020 0.000903 0.000353 0.000107 0Cu 1f-1 -0.000299 0.000118 0.000066 -0.000953 -0.000953 -0.000169 0Cu 1f+2 0.000942 0.000676 0.000015 -0.001038 -0.000186 0.000257 0Cu 1f-2 0.000507 -0.000513 0.000164 0.000137 0.000040 0.000926 0Cu 1f+3 -0.000785 -0.000045 -0.000147 -0.000156 0.000593 0.000089 0Cu 1f-3 -0.000758 -0.000734 0.000213 0.000791 0.000146 0.000651 1Cu 1s -0.001886 -0.000731 -0.006751 0.000454 -0.001009 0.003482 1Cu 2s 0.007171 0.001374 0.023735 -0.003138 0.005919 -0.007280 1Cu 3s -0.012845 -0.007415 -0.049339 0.000685 -0.003311 0.033999 1Cu 4s -0.038822 0.000169 -0.117257 0.027123 -0.046529 0.002763 1Cu 5s 0.638215 -0.086013 0.906447 -0.332575 0.590049 0.029381 1Cu 6s -0.390901 2.092868 3.118909 -0.467868 -0.185625 -0.409030 1Cu 1pz -0.011130 0.010347 0.000259 0.010274 0.005200 -0.001084 1Cu 1px -0.008785 0.004683 -0.009462 0.004907 -0.002594 0.014925 1Cu 1py 0.004712 -0.010853 -0.002688 0.011005 -0.001033 -0.003006 1Cu 2pz 0.031004 -0.029977 -0.000166 -0.028292 -0.017684 0.003937 1Cu 2px 0.024709 -0.014890 0.024814 -0.013644 0.007682 -0.042210 1Cu 2py -0.012334 0.029239 0.007367 -0.033752 0.002612 0.008316 1Cu 3pz 0.022286 -0.007361 -0.006130 -0.025482 0.026146 -0.009214 1Cu 3px 0.014555 0.012023 0.036736 -0.011703 0.001015 -0.023938 1Cu 3py -0.018542 0.032837 0.007118 0.013243 0.006839 0.007159 1Cu 1dz2 0.024197 -0.020368 -0.000673 0.015688 0.013483 -0.013293 1Cu 1dxz 0.007965 -0.005108 0.000422 -0.029498 0.015548 -0.006956 1Cu 1dyz -0.007725 0.007393 -0.002727 -0.006695 -0.016025 0.014606 1Cu 1dx2y2 0.025290 -0.010146 0.008690 -0.003045 -0.012471 -0.038635 1Cu 1dxy 0.004984 0.001450 0.005343 0.001399 0.037570 0.000164 1Cu 2dz2 0.028826 -0.005273 0.011410 0.014374 -0.003098 -0.003064 1Cu 2dxz 0.018232 0.003640 0.016819 -0.028356 0.012248 -0.005169 1Cu 2dyz -0.000158 0.001256 0.003155 -0.007740 -0.008941 0.012218 1Cu 2dx2y2 0.024714 -0.003151 -0.012770 -0.008665 -0.016029 -0.013101 1Cu 2dxy 0.006992 0.003720 -0.007291 0.004401 0.034302 0.002987 1Cu 3dz2 -0.134949 -0.006590 -0.092826 -0.073469 0.048374 -0.027979 1Cu 3dxz -0.088206 -0.029222 -0.135311 0.118079 -0.044967 0.032270 1Cu 3dyz -0.062550 0.007352 -0.034860 0.036642 0.035106 -0.074983 1Cu 3dx2y2 -0.107948 0.012671 0.138304 0.063365 0.050898 0.007948 1Cu 3dxy -0.034759 -0.035092 0.067865 -0.019504 -0.143546 -0.040171 1Cu 4pz -0.479350 0.217285 -0.078246 0.791815 -0.352399 0.259170 1Cu 4px -0.210851 -0.019307 -0.328437 0.326851 0.008226 0.414429 1Cu 4py 0.365866 -0.709015 -0.117740 -0.065913 -0.376708 -0.169743 1Cu 4dz2 0.668016 -0.617275 0.447124 0.219162 0.869972 0.044255 1Cu 4dxz 0.185975 -0.482329 0.574271 0.141497 0.034822 -0.513690 1Cu 4dyz 0.293472 -0.048819 0.084827 -0.343282 -0.084565 -0.350305 1Cu 4dx2y2 0.095102 -0.106068 -0.683976 -0.227621 0.660974 -0.401146 1Cu 4dxy -0.269355 0.093132 -0.239269 -0.370257 0.209781 0.327394 1Cu 1f0 0.000375 0.000321 0.000064 0.000027 0.000958 0.001102 1Cu 1f+1 -0.000348 0.001029 -0.000180 0.000942 0.000253 -0.000116 1Cu 1f-1 0.000321 0.000088 0.000103 -0.000899 -0.000959 0.000188 1Cu 1f+2 -0.000980 0.000648 0.000180 -0.001057 -0.000156 -0.000233 1Cu 1f-2 -0.000456 -0.000590 -0.000187 0.000088 0.000059 -0.000941 1Cu 1f+3 0.000812 0.000024 0.000169 -0.000095 0.000574 -0.000084 1Cu 1f-3 0.000804 -0.000644 -0.000359 0.000776 0.000069 -0.000663 2C 1s -0.003592 0.007210 0.003502 -0.002019 0.009715 0.002010 2C 2s -0.008795 0.017964 0.007417 -0.008824 0.025876 0.005014 2C 3s 0.013735 -0.010779 0.016300 0.059750 -0.018509 0.005304 2C 4s 0.148862 -0.163019 -0.201165 -0.336414 -0.165115 0.044986 2C 5s -1.995818 -0.767683 -0.469767 6.561871 -3.130163 -1.913085 2C 1pz 0.020595 -0.005927 0.040356 0.031353 -0.004674 0.013982 2C 1px -0.026662 0.013922 0.015614 0.024625 -0.025922 0.011871 2C 1py -0.011639 0.040402 0.033432 0.005007 0.026360 -0.010213 2C 2pz 0.103802 -0.008854 0.138158 0.104902 0.025506 0.025614 2C 2px -0.089818 0.121223 0.037033 0.063298 -0.143153 0.069162 2C 2py -0.170574 0.159997 0.094009 0.048927 0.052902 -0.026036 2C 3pz -0.558432 -0.229631 -0.596888 1.371363 -0.502486 -0.472027 2C 3px -0.069046 0.123179 -0.315358 0.073526 -0.183421 -0.015553 2C 3py -0.030782 -0.595277 -0.401363 1.241281 -1.302473 -0.015347 2C 1dz2 -0.006014 0.001069 -0.002787 0.002951 -0.001064 -0.001396 2C 1dxz -0.001194 -0.001704 -0.001967 0.000432 0.002896 -0.002030 2C 1dyz 0.002976 -0.002690 -0.001739 0.002335 -0.002679 0.000460 2C 1dx2y2 0.001244 -0.000570 0.001118 -0.000472 0.002450 -0.000548 2C 1dxy 0.000796 0.001493 0.000104 -0.000640 -0.003356 0.001294 2C 2dz2 -0.087631 0.047306 -0.005393 0.050366 0.095127 -0.064028 2C 2dxz 0.015716 0.010285 0.012217 0.025820 -0.021632 0.014655 2C 2dyz -0.004756 0.037287 -0.019508 0.035364 -0.003225 0.068452 2C 2dx2y2 -0.136217 0.032693 -0.046283 -0.011064 0.008722 -0.049078 2C 2dxy -0.031068 -0.021829 -0.007225 0.003659 0.136263 -0.038261 2C 1f0 0.004135 0.001097 0.000165 0.002069 -0.005277 -0.000942 2C 1f+1 0.006879 -0.000526 -0.000285 0.002275 0.001613 0.002437 2C 1f-1 0.000320 -0.003963 -0.001157 0.005163 -0.006936 -0.003317 2C 1f+2 0.005069 0.001494 0.001918 -0.003422 0.005195 -0.002350 2C 1f-2 0.002305 -0.005054 -0.003399 0.004200 -0.010665 -0.002441 2C 1f+3 -0.003004 0.006365 0.002213 -0.000650 0.007626 0.002653 2C 1f-3 0.000092 -0.005856 -0.003399 0.002732 -0.009246 0.000555 3C 1s -0.002204 -0.003192 0.005683 -0.009689 0.000156 0.004956 3C 2s -0.004884 -0.010193 0.012903 -0.025768 -0.001816 0.013342 3C 3s 0.001863 0.037185 0.010621 0.023941 0.032324 -0.000205 3C 4s -0.088285 -0.191639 -0.249851 0.156017 -0.141504 -0.145102 3C 5s 2.402442 5.123994 -0.888322 2.622919 2.688424 -0.980235 3C 1pz 0.017700 -0.016226 0.034318 -0.039233 0.002869 0.019442 3C 1px -0.049774 -0.001554 0.010107 -0.011195 0.011925 -0.012192 3C 1py 0.013249 -0.011217 -0.042477 -0.019261 -0.035829 0.010127 3C 2pz 0.118999 -0.025209 0.137823 -0.132818 0.026120 0.047305 3C 2px -0.170369 0.000212 0.031247 -0.020744 0.092557 -0.039393 3C 2py 0.155675 -0.026768 -0.124768 -0.037613 -0.115893 0.042944 3C 3pz -0.093052 1.124418 -0.514676 1.065130 0.390383 -0.627018 3C 3px 0.540155 0.224502 -0.226106 0.669776 0.596768 -0.074874 3C 3py -0.686209 -1.207904 0.715739 -0.367152 -0.414421 -0.017402 3C 1dz2 -0.003050 -0.000090 0.000218 0.000393 -0.001687 -0.000234 3C 1dxz 0.001682 0.000126 -0.001312 0.001739 0.002053 -0.000118 3C 1dyz 0.004370 -0.001997 0.002988 -0.003894 0.000047 0.003134 3C 1dx2y2 -0.003560 -0.003187 0.002351 0.000755 0.000106 -0.002534 3C 1dxy -0.002065 -0.001822 0.000699 -0.000192 -0.000331 -0.000528 3C 2dz2 -0.101723 -0.058099 -0.019078 0.116038 0.035518 -0.080781 3C 2dxz -0.139774 0.066547 -0.008564 0.023759 -0.065227 -0.046685 3C 2dyz 0.026771 -0.014196 0.011805 0.043943 -0.036281 -0.027115 3C 2dx2y2 0.034867 0.003043 -0.022753 0.035511 -0.069588 -0.020536 3C 2dxy -0.000679 0.002461 0.001845 -0.012766 -0.028696 -0.026454 3C 1f0 0.001585 -0.000735 -0.000630 -0.001080 -0.002482 0.001116 3C 1f+1 0.003651 0.003631 -0.005579 0.012100 0.001422 -0.007492 3C 1f-1 -0.006295 0.001033 -0.002826 0.002745 -0.001198 -0.002210 3C 1f+2 -0.002804 -0.004064 0.004473 -0.010460 -0.002831 0.008073 3C 1f-2 0.001328 -0.002809 0.000575 -0.003420 -0.002160 0.001099 3C 1f+3 -0.001810 0.005609 -0.003185 0.006338 -0.000948 -0.003506 3C 1f-3 0.006412 0.001056 0.000898 0.000934 -0.003811 0.001293 4C 1s 0.005558 -0.001053 -0.012379 0.000430 -0.003098 -0.000578 4C 2s 0.011933 -0.001725 -0.029982 0.001497 -0.004672 -0.000739 4C 3s -0.019330 -0.032452 0.209447 -0.105518 -0.104568 -0.117999 4C 4s -0.056994 0.196963 -1.011868 1.291083 0.558900 1.015056 4C 5s 1.411983 0.868453 -1.693378 -3.887117 2.367658 2.358944 4C 1pz -0.016275 0.018862 0.099001 -0.039681 -0.034551 -0.030227 4C 1px 0.099909 -0.034673 -0.005509 -0.012996 0.044974 -0.017353 4C 1py 0.014291 -0.072923 0.051758 -0.018789 -0.059003 -0.019755 4C 2pz 0.020559 0.031877 -0.166934 0.150258 0.087622 0.230945 4C 2px 0.023213 0.149417 -0.002982 0.008712 0.146157 -0.013965 4C 2py -0.031237 0.055059 -0.083810 0.076084 0.147820 0.066573 4C 3pz -0.779377 -0.378408 -1.700752 2.876268 -1.358855 0.055595 4C 3px -0.380450 -0.125238 -0.003685 0.501830 -0.093147 -0.250797 4C 3py -0.797322 0.231143 -1.034251 1.541971 0.091416 -0.299530 4C 1dz2 -0.000773 -0.010145 0.003044 0.005608 -0.012302 0.001419 4C 1dxz -0.008293 0.000177 0.008258 -0.000281 -0.010800 -0.003427 4C 1dyz 0.002313 -0.000167 -0.000432 0.015112 -0.008369 -0.000745 4C 1dx2y2 -0.004757 0.004063 -0.010080 0.002341 0.003393 0.010537 4C 1dxy -0.001383 0.001252 -0.002688 0.007175 0.006277 -0.000003 4C 2dz2 0.172578 -0.039763 0.030589 -0.138183 0.029826 -0.012031 4C 2dxz 0.009195 0.045882 0.083421 -0.094743 -0.011323 -0.023053 4C 2dyz -0.147526 0.060141 -0.071001 -0.098588 0.246883 0.025976 4C 2dx2y2 0.175420 -0.052641 -0.088953 0.172922 -0.055111 0.156875 4C 2dxy -0.035747 0.132437 -0.070092 0.055135 0.013211 0.053463 4C 1f0 0.000280 -0.000374 0.005112 -0.004931 -0.009199 -0.004779 4C 1f+1 -0.002942 -0.005979 0.011776 -0.009589 -0.008950 -0.013272 4C 1f-1 0.001152 -0.004047 0.000674 -0.003324 0.001654 -0.002048 4C 1f+2 0.008978 -0.003334 -0.009268 0.008463 0.007137 0.013286 4C 1f-2 0.001012 0.006132 -0.000387 -0.000729 -0.001817 0.001309 4C 1f+3 -0.002423 0.000070 -0.003080 0.000351 -0.002897 0.000432 4C 1f-3 0.002743 -0.006222 0.010066 -0.009148 -0.008101 -0.013197 5C 1s -0.006309 0.002263 -0.014032 0.002621 -0.000966 -0.005087 5C 2s -0.013882 0.006043 -0.033372 0.004093 -0.002205 -0.010269 5C 3s 0.054825 -0.076790 0.214622 0.081044 -0.082196 -0.048599 5C 4s -0.209417 0.771748 -1.029661 -0.400187 1.040798 0.502656 5C 5s -2.046609 -3.293322 -1.767469 -2.237027 -1.169231 0.675401 5C 1pz 0.008137 -0.002545 0.040480 0.095604 -0.002610 -0.042829 5C 1px 0.092370 -0.041811 0.061862 0.003759 0.015195 0.022733 5C 1py -0.011716 0.042019 -0.076778 -0.001242 0.033853 0.027248 5C 2pz -0.035152 -0.052226 -0.071405 -0.026607 0.114162 0.126833 5C 2px 0.000157 0.195254 -0.075600 -0.211195 0.024628 -0.095150 5C 2py 0.103956 0.005310 0.150938 0.079617 -0.184666 -0.055373 5C 3pz 0.695997 0.948856 -1.028672 -0.281948 0.725759 0.612100 5C 3px 0.406515 1.335138 -0.868680 0.008735 0.021835 -0.386253 5C 3py -0.866234 -2.217454 1.884023 -1.088805 -1.516722 0.210917 5C 1dz2 -0.000599 -0.006794 0.005119 -0.002610 -0.003318 0.002919 5C 1dxz -0.002553 0.004937 0.004873 0.001857 -0.006085 -0.005551 5C 1dyz 0.004215 -0.008161 0.003263 -0.003903 -0.010197 -0.000659 5C 1dx2y2 -0.006840 -0.001005 -0.009676 -0.017431 0.000974 0.005761 5C 1dxy 0.002490 -0.005690 -0.000452 -0.006170 -0.003909 0.008352 5C 2dz2 0.242024 -0.035369 0.137280 -0.036612 -0.060747 0.032903 5C 2dxz 0.105812 -0.051707 0.072479 -0.094262 -0.101896 0.061001 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0.000380 -0.002842 31O 1dxz 0.002588 -0.000378 0.001318 0.004436 0.005550 0.001433 31O 1dyz 0.000218 -0.000552 0.002293 0.000925 0.001848 0.001305 31O 1dx2y2 0.001394 0.001185 -0.002318 0.002508 0.000715 0.003663 31O 1dxy -0.002046 -0.001403 0.000154 0.000166 -0.001631 0.001291 31O 2dz2 0.007209 0.003534 -0.004649 0.012564 -0.003341 0.002954 31O 2dxz 0.009624 0.012833 -0.025045 0.017568 -0.026312 0.015024 31O 2dyz -0.013269 -0.002133 -0.026343 -0.019359 -0.011247 0.007403 31O 2dx2y2 0.009106 -0.003547 0.013669 -0.001975 -0.010389 -0.009153 31O 2dxy 0.002190 0.003404 0.027957 -0.003255 0.015342 -0.012666 31O 1f0 -0.000460 -0.000501 -0.001349 0.001033 -0.000561 0.001574 31O 1f+1 -0.001538 -0.000388 -0.000085 -0.000746 -0.000134 0.000359 31O 1f-1 -0.001624 -0.000486 0.000274 -0.002260 -0.001037 -0.000836 31O 1f+2 -0.000374 -0.000040 0.002619 -0.001537 -0.000270 -0.001288 31O 1f-2 0.000241 0.000012 0.002568 0.000025 0.001490 -0.001699 31O 1f+3 0.001523 -0.000306 0.000413 -0.000605 -0.000955 0.000139 31O 1f-3 -0.000293 -0.000548 0.002509 -0.001087 0.001277 -0.001732 32O 1s -0.005366 0.006005 0.004271 -0.001449 -0.003090 0.009228 32O 2s -0.011314 0.014097 0.011348 -0.003731 -0.006122 0.018186 32O 3s -0.008766 -0.012700 -0.028574 0.008085 -0.013809 0.039635 32O 4s 0.281267 -0.180175 0.014672 0.022766 0.161861 -0.602262 32O 5s -0.789507 0.482418 0.107613 -0.048832 -0.286026 1.675299 32O 1pz 0.057100 0.015248 -0.049034 0.066091 -0.009256 0.055973 32O 1px -0.016000 0.070852 0.089335 0.018805 -0.023912 0.103018 32O 1py 0.072717 -0.110548 -0.084055 0.012412 0.002896 -0.056812 32O 2pz 0.118157 0.030063 -0.134721 0.149593 -0.007826 0.132383 32O 2px -0.015652 0.174003 0.266552 0.004486 -0.019859 0.196553 32O 2py 0.158674 -0.234329 -0.185495 0.031015 0.025116 -0.109754 32O 3pz -0.254701 -0.077391 0.408834 -0.772544 0.093942 -0.650348 32O 3px 0.284921 -0.769772 -0.702097 0.060903 -0.056841 -0.847624 32O 3py -0.664396 0.716450 0.276355 -0.163045 -0.000921 0.727477 32O 1dz2 0.001851 -0.001175 0.001457 0.002951 0.000006 -0.002481 32O 1dxz 0.002685 -0.002983 0.000214 -0.001829 0.000271 -0.004039 32O 1dyz 0.000072 0.000410 -0.001518 0.004742 -0.001077 0.003518 32O 1dx2y2 -0.000453 0.001548 0.004153 -0.001371 0.000967 -0.001240 32O 1dxy -0.002708 0.003354 0.000910 0.000609 0.000079 0.005895 32O 2dz2 0.007911 -0.007388 0.005841 0.008984 0.020090 -0.014604 32O 2dxz -0.007261 0.005014 -0.008433 0.003592 -0.013175 0.026975 32O 2dyz -0.007028 0.008656 0.003925 -0.008170 -0.005881 -0.000606 32O 2dx2y2 0.011993 -0.007741 0.020992 -0.001645 0.006729 0.008617 32O 2dxy 0.032164 -0.026359 -0.004505 -0.008281 0.023427 -0.029870 32O 1f0 -0.001519 0.001293 -0.000707 -0.000004 -0.000306 0.001470 32O 1f+1 0.001688 -0.000842 0.000672 0.000514 0.001145 -0.001644 32O 1f-1 -0.001687 0.000919 -0.000043 0.000042 0.000482 0.001569 32O 1f+2 0.000895 -0.000704 0.000216 -0.000231 -0.000448 -0.000259 32O 1f-2 -0.001496 0.000935 -0.000161 0.000344 -0.001526 0.002578 32O 1f+3 0.000091 -0.000008 -0.000246 -0.000091 0.000347 -0.000422 32O 1f-3 0.000472 -0.000204 -0.000186 0.000279 -0.000261 -0.001384 33O 1s -0.005355 -0.001258 0.000359 0.006803 -0.000929 -0.001409 33O 2s -0.012484 -0.003618 0.002492 0.016545 -0.001903 -0.004354 33O 3s 0.010941 0.016429 -0.030287 -0.028822 -0.003201 0.024793 33O 4s 0.124853 -0.055930 0.070213 -0.122562 -0.001210 -0.014042 33O 5s -0.573811 -0.004803 0.676749 0.958605 0.407554 -0.850042 33O 1pz 0.071685 0.042133 -0.001134 0.009928 -0.041005 -0.013375 33O 1px -0.025286 0.008085 0.078458 0.027788 0.020240 -0.047136 33O 1py -0.013172 -0.024759 0.014565 -0.007483 0.095676 0.018753 33O 2pz 0.113418 0.064757 0.031294 0.044261 -0.061326 -0.052113 33O 2px 0.023538 0.034284 0.115040 0.008038 -0.018168 -0.049502 33O 2py -0.055424 -0.033930 0.018628 -0.020708 0.276946 0.060971 33O 3pz -0.311379 -0.335150 0.376147 0.500632 0.180570 -0.459288 33O 3px -0.066603 -0.001711 -0.922299 -0.727569 -0.055781 0.707809 33O 3py 0.056338 0.065062 0.006511 0.176763 -1.236803 -0.427322 33O 1dz2 -0.001175 -0.000941 0.001276 -0.001016 0.001446 0.000638 33O 1dxz 0.000663 -0.000320 0.000207 0.003065 0.000696 -0.003248 33O 1dyz 0.000868 -0.000528 -0.001053 0.000101 0.001368 -0.000494 33O 1dx2y2 -0.000290 -0.000149 -0.002072 -0.001983 0.000604 0.003424 33O 1dxy -0.002539 -0.000559 -0.001847 0.001590 -0.007161 -0.001112 33O 2dz2 0.005994 0.000625 0.004634 0.013570 0.009844 -0.010548 33O 2dxz 0.026588 0.020023 -0.040580 -0.031367 -0.014287 0.032307 33O 2dyz -0.009836 -0.001974 0.006748 0.007749 -0.020579 -0.007478 33O 2dx2y2 0.007894 0.010601 0.028002 0.014073 0.021041 -0.019346 33O 2dxy 0.000050 -0.003424 -0.003329 -0.005028 -0.000208 -0.004071 33O 1f0 0.000852 0.000112 -0.002119 -0.000823 -0.000374 0.001792 33O 1f+1 -0.000077 0.000751 -0.001191 -0.002246 0.000591 0.001255 33O 1f-1 -0.001726 -0.000357 -0.000784 -0.000093 -0.000688 -0.001130 33O 1f+2 -0.000120 0.000146 0.003981 0.001888 0.002819 -0.001579 33O 1f-2 0.001891 0.001472 -0.000101 -0.001159 0.001773 -0.000278 33O 1f+3 -0.000092 0.000281 0.002185 0.001018 0.002519 -0.000858 33O 1f-3 0.001133 0.000926 -0.000014 -0.000434 -0.000046 -0.000246 34O 1s 0.005332 0.004410 0.001132 0.008276 0.003338 0.005617 34O 2s 0.013044 0.011393 0.004193 0.018948 0.007814 0.013211 34O 3s -0.023749 -0.032544 -0.031578 -0.009134 -0.008928 -0.015292 34O 4s -0.066094 -0.005017 0.036569 -0.166912 -0.105339 -0.069880 34O 5s 0.592668 0.774619 1.096405 -0.286146 0.733918 0.052700 34O 1pz 0.006649 -0.042636 0.040228 -0.031663 0.021999 -0.053139 34O 1px -0.079676 -0.048383 -0.082172 0.013507 -0.012421 -0.000833 34O 1py 0.035842 -0.048271 -0.022946 0.021196 0.020141 0.007568 34O 2pz 0.030145 -0.102923 0.084757 -0.110369 0.052513 -0.144083 34O 2px -0.033858 -0.026251 -0.073689 -0.009876 0.028299 0.007656 34O 2py 0.044510 -0.114994 -0.056633 0.035940 0.044479 0.023958 34O 3pz -0.033863 0.372278 -0.352419 0.618907 -0.267213 0.699529 34O 3px 0.176793 0.898025 1.189212 -0.068571 0.345592 0.207442 34O 3py -0.091867 0.242330 0.022905 -0.172982 -0.285279 -0.274901 34O 1dz2 0.001523 0.002408 0.001689 0.000145 0.001816 0.000052 34O 1dxz -0.002408 -0.000457 0.002244 -0.005727 -0.000527 -0.004246 34O 1dyz 0.000223 -0.001347 0.001999 -0.001114 -0.000449 -0.002216 34O 1dx2y2 -0.001111 -0.002749 -0.002218 0.001430 -0.002754 -0.000330 34O 1dxy -0.000498 -0.002372 -0.000803 -0.000336 0.003470 -0.000750 34O 2dz2 0.008835 -0.022928 -0.030306 0.022294 -0.008893 0.005108 34O 2dxz 0.007041 0.006678 -0.003415 0.006734 -0.007845 0.000019 34O 2dyz -0.014851 0.005881 -0.003472 -0.004515 -0.007018 -0.002975 34O 2dx2y2 0.039259 0.028731 0.051117 -0.004999 0.006667 -0.000522 34O 2dxy -0.026236 -0.015601 -0.020427 -0.007546 -0.020523 -0.005587 34O 1f0 -0.001298 -0.000094 0.001304 -0.001786 0.000237 -0.001165 34O 1f+1 -0.000531 -0.001276 -0.002986 0.001290 -0.001353 -0.000513 34O 1f-1 0.000203 0.000175 0.000500 -0.000422 -0.000027 0.000225 34O 1f+2 0.000756 0.000323 -0.000768 0.002172 0.000410 0.001178 34O 1f-2 -0.000776 -0.000218 0.000610 -0.001074 -0.000057 -0.001468 34O 1f+3 -0.001691 -0.002202 -0.004446 0.001442 -0.000397 0.000404 34O 1f-3 -0.000269 0.002434 0.001267 0.001061 0.000373 0.001877 35O 1s -0.000836 -0.001408 -0.000902 0.008118 -0.006782 -0.002550 35O 2s -0.001070 -0.002338 -0.001105 0.018771 -0.015219 -0.006769 35O 3s -0.012152 -0.014485 -0.016443 -0.016609 0.000143 0.023358 35O 4s 0.078394 0.075908 0.056050 -0.223533 0.161747 0.009139 35O 5s -0.173196 0.421700 0.450913 1.297720 0.277212 -0.667276 35O 1pz -0.003255 -0.015739 0.039312 0.029287 0.056948 -0.037391 35O 1px -0.008765 -0.073105 -0.055769 -0.038608 0.008229 0.034949 35O 1py -0.019851 0.053905 0.005153 -0.039141 -0.023852 0.019282 35O 2pz 0.022088 -0.024995 0.093570 0.076155 0.113383 -0.077952 35O 2px -0.013951 -0.097292 -0.076170 0.015627 0.026195 0.009017 35O 2py -0.039174 0.168761 0.026557 -0.034243 -0.016515 -0.000120 35O 3pz -0.223510 0.004618 -0.286568 -0.226302 -0.390102 0.196301 35O 3px 0.128485 0.599247 0.811149 0.664053 0.326788 -0.521180 35O 3py -0.117326 -0.628454 0.140932 0.451312 0.085529 -0.346999 35O 1dz2 -0.001014 0.001264 -0.000394 0.001961 0.000070 -0.001748 35O 1dxz 0.001626 0.000624 0.001864 -0.000997 0.001678 -0.002172 35O 1dyz -0.001359 -0.001007 -0.001882 0.001071 -0.000598 -0.000715 35O 1dx2y2 -0.001094 -0.004861 -0.002517 -0.003076 -0.003667 0.000680 35O 1dxy 0.004111 0.003383 -0.000511 -0.003928 0.000717 0.004193 35O 2dz2 0.021551 -0.010036 -0.014872 -0.009164 -0.000190 0.010063 35O 2dxz 0.012222 0.007594 0.002512 0.020826 -0.007864 -0.011951 35O 2dyz -0.019179 -0.002422 0.001781 0.001520 -0.012924 -0.002879 35O 2dx2y2 0.017352 0.023104 0.025924 0.012955 0.020277 -0.030757 35O 2dxy 0.010624 0.014519 0.026138 0.026169 0.024150 -0.022220 35O 1f0 -0.001176 0.000287 0.000702 -0.001356 0.001312 0.000099 35O 1f+1 -0.000486 -0.000553 -0.002219 -0.001250 -0.002405 0.001638 35O 1f-1 -0.000460 -0.000232 -0.001649 -0.000586 -0.000474 0.000144 35O 1f+2 0.001630 0.000887 -0.000003 0.000389 -0.000403 0.000468 35O 1f-2 -0.000361 -0.000766 -0.001229 0.000755 -0.000797 0.000393 35O 1f+3 -0.002353 -0.002222 -0.002258 -0.000349 -0.002779 0.000470 35O 1f-3 -0.000477 -0.001789 -0.002196 -0.001925 -0.001483 0.001382 210 211 212 213 214 215 0.64091 0.64440 0.65718 0.66556 0.67011 0.67648 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000510 0.003620 -0.000181 0.002976 0.002039 -0.001778 0Cu 2s 0.006175 -0.018380 0.001827 -0.015266 -0.011587 0.008395 0Cu 3s 0.017443 0.016856 0.000694 0.013537 0.007385 -0.009389 0Cu 4s -0.084584 0.136197 -0.018730 0.109893 0.091607 -0.060672 0Cu 5s 1.790564 -1.299418 -0.004454 -2.020660 -1.008624 0.669649 0Cu 6s -1.332631 -2.082611 0.581521 0.605665 -0.935778 1.192613 0Cu 1pz 0.011059 0.003692 -0.016834 0.006266 0.003853 -0.004865 0Cu 1px -0.013730 -0.027624 0.008193 0.005531 -0.000786 0.019894 0Cu 1py -0.000803 -0.007999 -0.001207 0.001261 -0.007286 0.002630 0Cu 2pz -0.030497 -0.010004 0.047940 -0.017462 -0.010036 0.015270 0Cu 2px 0.039413 0.080779 -0.023197 -0.015478 0.003430 -0.057278 0Cu 2py 0.001500 0.022531 0.001365 -0.003175 0.021395 -0.008378 0Cu 3pz -0.028290 -0.012731 0.024051 -0.014173 -0.018058 -0.009921 0Cu 3px 0.015628 0.017525 -0.014387 -0.011633 -0.010769 -0.024374 0Cu 3py 0.010132 0.014717 0.027178 -0.007216 0.003178 0.005192 0Cu 1dz2 0.014275 -0.018119 -0.004583 -0.025153 0.007862 0.001308 0Cu 1dxz 0.020678 -0.006384 0.009712 0.002820 0.002841 0.017673 0Cu 1dyz -0.010847 -0.005853 0.007853 0.014087 -0.007681 0.020533 0Cu 1dx2y2 0.009387 0.014575 -0.003214 -0.030149 0.020290 0.011540 0Cu 1dxy 0.008079 0.027822 -0.007300 0.002534 0.003740 -0.052314 0Cu 2dz2 0.009060 -0.011019 -0.005800 -0.016514 0.006453 -0.005407 0Cu 2dxz 0.015609 0.003820 0.004719 -0.000808 0.009355 0.014862 0Cu 2dyz -0.009290 -0.003980 0.008474 0.004912 -0.005239 0.020808 0Cu 2dx2y2 0.004762 0.010449 0.002936 -0.010081 0.020594 0.019773 0Cu 2dxy 0.003442 0.021667 -0.014353 0.003410 0.006617 -0.044351 0Cu 3dz2 -0.013233 0.006051 0.018805 0.077203 -0.036907 0.042940 0Cu 3dxz -0.077953 -0.059491 0.010561 -0.000161 -0.066514 -0.033588 0Cu 3dyz 0.053205 -0.006062 -0.036891 0.022525 -0.007430 -0.103252 0Cu 3dx2y2 -0.008218 0.012783 -0.031024 0.004281 -0.065819 -0.137899 0Cu 3dxy 0.014760 -0.057437 0.070604 -0.019658 -0.017609 0.164776 0Cu 4pz 0.655293 0.231600 -0.618293 0.217964 0.339010 0.086555 0Cu 4px -0.459448 -0.535205 0.319313 0.445996 0.189805 0.574042 0Cu 4py -0.160440 -0.238822 -0.428042 0.226231 -0.185596 -0.314895 0Cu 4dz2 0.536684 -0.202901 0.335749 -0.689361 -0.100875 0.246441 0Cu 4dxz 1.124842 -0.400811 -0.039322 -0.392306 -0.174823 -0.577921 0Cu 4dyz 0.520260 -0.164989 -0.419720 0.253302 0.090719 0.040980 0Cu 4dx2y2 -0.417373 -0.400930 -0.529395 0.792066 -0.668559 0.267326 0Cu 4dxy -0.121678 0.012630 0.356511 0.943070 -0.605747 -0.321876 0Cu 1f0 -0.000433 -0.000267 -0.001260 0.000651 0.000086 -0.000615 0Cu 1f+1 0.001349 -0.001085 -0.001586 0.000760 -0.000491 -0.000924 0Cu 1f-1 -0.000012 0.000318 0.000290 -0.000397 0.000377 0.000458 0Cu 1f+2 0.000808 -0.000099 -0.000023 -0.001034 0.000313 0.000212 0Cu 1f-2 -0.000044 0.000148 -0.000320 -0.000084 0.000391 0.000226 0Cu 1f+3 0.001208 0.000196 -0.000425 -0.000804 0.000852 -0.000035 0Cu 1f-3 0.000833 -0.000355 0.001048 0.000227 -0.000964 -0.000357 1Cu 1s 0.000184 -0.003532 0.000398 0.002889 -0.002414 0.001717 1Cu 2s 0.007960 0.016949 -0.002905 -0.014639 0.013286 -0.008093 1Cu 3s 0.016141 -0.018138 0.000352 0.013448 -0.009484 0.009099 1Cu 4s -0.098532 -0.121401 0.026289 0.104429 -0.102889 0.058547 1Cu 5s 1.895647 1.013869 -0.134254 -1.955744 1.184657 -0.617224 1Cu 6s -1.015089 2.220940 -0.548869 0.663326 0.921063 -1.215841 1Cu 1pz -0.010808 0.005049 -0.016755 -0.005575 0.004922 -0.004709 1Cu 1px 0.010344 -0.028933 0.007979 -0.004300 -0.000946 0.020093 1Cu 1py -0.000499 -0.008236 -0.001356 -0.001994 -0.007166 0.002717 1Cu 2pz 0.030018 -0.013762 0.047799 0.015656 -0.013086 0.014811 1Cu 2px -0.029505 0.084543 -0.022576 0.012015 0.003936 -0.057853 1Cu 2py 0.002041 0.023096 0.001786 0.005362 0.021051 -0.008591 1Cu 3pz 0.024959 -0.016122 0.023270 0.011113 -0.019974 -0.010161 1Cu 3px -0.013643 0.018893 -0.014123 0.009416 -0.011137 -0.024647 1Cu 3py -0.006340 0.016374 0.027642 0.007012 0.002905 0.004687 1Cu 1dz2 0.016344 0.015380 0.003112 -0.026823 -0.004832 0.000070 1Cu 1dxz 0.019805 0.003321 -0.008868 0.002898 -0.004766 -0.018324 1Cu 1dyz -0.009493 0.007587 -0.007325 0.014938 0.005856 -0.021509 1Cu 1dx2y2 0.008051 -0.017353 0.001501 -0.030678 -0.017086 -0.011176 1Cu 1dxy 0.002149 -0.028671 0.008580 0.002164 -0.004304 0.052893 1Cu 2dz2 0.010972 0.008971 0.004665 -0.017503 -0.004393 0.006309 1Cu 2dxz 0.013692 -0.006443 -0.004227 -0.001374 -0.010649 -0.015280 1Cu 2dyz -0.008957 0.005290 -0.008006 0.005032 0.004133 -0.021608 1Cu 2dx2y2 0.003776 -0.011816 -0.003390 -0.011128 -0.019305 -0.019926 1Cu 2dxy -0.001329 -0.021734 0.015643 0.002249 -0.007172 0.044470 1Cu 3dz2 -0.016542 -0.000488 -0.014522 0.081633 0.028641 -0.046355 1Cu 3dxz -0.065438 0.073024 -0.011743 0.004391 0.073974 0.034983 1Cu 3dyz 0.058193 -0.000352 0.034052 0.028637 0.009864 0.107196 1Cu 3dx2y2 -0.008856 -0.010155 0.030222 0.010386 0.062594 0.140481 1Cu 3dxy 0.030775 0.053053 -0.077977 -0.013086 0.020208 -0.163226 1Cu 4pz -0.594863 0.321368 -0.631231 -0.155695 0.405877 0.108024 1Cu 4px 0.388600 -0.585455 0.291371 -0.395703 0.216656 0.594766 1Cu 4py 0.111640 -0.273151 -0.464151 -0.233924 -0.163509 -0.309299 1Cu 4dz2 0.509922 0.125192 -0.374719 -0.718606 0.165775 -0.225788 1Cu 4dxz 1.196102 0.210528 -0.035674 -0.373722 0.155861 0.594897 1Cu 4dyz 0.558016 0.111475 0.402272 0.213624 -0.116921 -0.069092 1Cu 4dx2y2 -0.409206 0.472957 0.572286 0.812319 0.604095 -0.309603 1Cu 4dxy -0.156996 0.042824 -0.315157 1.009172 0.523397 0.310390 1Cu 1f0 0.000303 -0.000310 -0.001268 -0.000620 0.000120 -0.000595 1Cu 1f+1 -0.001512 -0.000881 -0.001596 -0.000739 -0.000336 -0.000874 1Cu 1f-1 0.000091 0.000316 0.000299 0.000459 0.000313 0.000434 1Cu 1f+2 -0.000832 0.000012 0.000065 0.001071 0.000227 0.000172 1Cu 1f-2 0.000077 0.000146 -0.000360 0.000118 0.000435 0.000260 1Cu 1f+3 -0.001221 0.000362 -0.000344 0.000892 0.000822 -0.000058 1Cu 1f-3 -0.000862 -0.000272 0.001013 -0.000353 -0.000913 -0.000386 2C 1s 0.002786 -0.001511 0.006317 0.003444 -0.003757 -0.002340 2C 2s 0.009091 -0.004555 0.017901 0.008158 -0.009840 -0.004676 2C 3s 0.002138 -0.006913 -0.044834 -0.021521 -0.013575 -0.042773 2C 4s 0.020872 0.102924 0.319624 0.084840 0.119142 0.243002 2C 5s -2.905983 0.623099 -6.397634 -0.248402 1.805359 -0.201388 2C 1pz -0.001473 0.019216 0.023680 0.020648 -0.005512 -0.034644 2C 1px -0.001723 -0.011856 0.000077 0.010373 -0.023852 -0.006701 2C 1py 0.003928 -0.008227 -0.009021 -0.009638 0.001656 0.008653 2C 2pz -0.034169 0.120092 0.068872 0.153511 -0.023323 -0.050689 2C 2px -0.017668 -0.142495 0.043734 0.006925 -0.013383 -0.116712 2C 2py -0.069791 -0.036289 0.006434 -0.016727 0.072699 0.057393 2C 3pz -0.314967 0.305609 -1.557824 -0.121250 0.298498 0.273669 2C 3px -0.042256 -0.620552 0.120817 -0.335111 0.361633 -0.205894 2C 3py -0.804478 0.131352 -0.809513 0.197093 0.442663 -0.316933 2C 1dz2 -0.000694 -0.003043 -0.002845 -0.000891 0.000702 0.001901 2C 1dxz 0.000478 0.003195 -0.001808 -0.001603 0.000905 0.001273 2C 1dyz -0.002695 0.002765 -0.003344 0.002392 0.000627 0.000725 2C 1dx2y2 -0.000482 0.002275 -0.001068 -0.000860 -0.000617 0.001639 2C 1dxy -0.000991 -0.001479 0.001415 0.001304 0.004080 -0.002239 2C 2dz2 -0.011569 0.018894 -0.048264 -0.053656 0.045369 0.036393 2C 2dxz -0.029007 -0.076803 0.023329 0.022909 -0.050461 0.043856 2C 2dyz 0.012830 -0.078228 0.066959 0.066261 -0.041477 -0.126348 2C 2dx2y2 -0.012605 -0.142218 0.031886 -0.124610 0.033598 0.078586 2C 2dxy 0.031443 0.147832 -0.075706 0.020774 -0.127946 0.102575 2C 1f0 -0.001236 -0.004265 -0.000536 0.000400 0.007120 -0.000881 2C 1f+1 -0.000037 0.003845 -0.001713 0.003520 -0.005977 -0.001503 2C 1f-1 -0.007305 0.005904 -0.005556 0.003163 0.005127 0.004247 2C 1f+2 0.004433 -0.000409 -0.001599 -0.002257 -0.001385 0.005070 2C 1f-2 -0.008250 0.001936 -0.007518 -0.003484 0.004064 0.005449 2C 1f+3 0.003092 -0.005131 0.004819 -0.000085 -0.003616 -0.004734 2C 1f-3 -0.005068 0.002615 -0.002105 0.000647 0.003409 -0.000609 3C 1s -0.001318 -0.004470 -0.005810 -0.002849 -0.002592 -0.006219 3C 2s -0.002326 -0.011274 -0.014936 -0.009708 -0.007565 -0.019122 3C 3s 0.016085 0.000387 -0.022969 0.033813 0.024520 0.060414 3C 4s 0.008813 0.046941 0.236329 -0.272086 -0.171415 -0.378975 3C 5s -1.278998 1.234394 2.016809 3.508775 3.235150 7.979950 3C 1pz -0.013971 -0.009449 0.000468 0.013492 0.008111 0.027910 3C 1px 0.000797 -0.008009 0.008968 0.004469 -0.003079 0.013218 3C 1py -0.000013 0.016101 0.015520 0.020020 0.008821 -0.003429 3C 2pz -0.068389 -0.004708 0.026344 0.067980 -0.081774 0.149199 3C 2px -0.027630 -0.071706 0.098732 0.059066 0.174886 -0.011464 3C 2py 0.103680 0.068077 0.027993 0.085994 0.025153 -0.046391 3C 3pz -0.193548 0.496880 0.312493 0.477789 -0.115070 1.055806 3C 3px -0.131004 -0.156936 0.449573 0.552735 1.117560 0.457449 3C 3py 0.052832 -0.272676 -0.463128 -0.535375 -0.651167 -1.612617 3C 1dz2 -0.001047 0.000080 -0.001159 -0.002492 -0.004902 -0.000282 3C 1dxz 0.000986 -0.001200 0.000223 0.001090 0.006177 -0.001982 3C 1dyz 0.001887 -0.000493 -0.002578 -0.000810 0.000043 -0.002341 3C 1dx2y2 0.000366 0.000651 -0.001040 -0.001590 -0.000411 -0.003464 3C 1dxy 0.000950 -0.003923 0.000540 -0.000681 0.000800 -0.001560 3C 2dz2 0.017632 -0.044818 0.052767 -0.070835 0.139705 -0.119765 3C 2dxz -0.051596 0.095793 -0.067942 -0.077997 -0.248754 0.066122 3C 2dyz -0.008647 0.035536 0.061044 0.078981 -0.054807 0.056122 3C 2dx2y2 0.059035 0.021568 -0.006069 -0.086678 -0.081674 -0.019794 3C 2dxy 0.012899 0.115225 0.018405 -0.049403 -0.044470 -0.066964 3C 1f0 0.003391 0.001025 -0.004473 -0.004388 -0.005012 -0.002859 3C 1f+1 0.003036 0.002423 0.007848 0.001545 0.006011 0.000232 3C 1f-1 -0.004208 0.002540 0.005449 0.003101 0.001725 0.004330 3C 1f+2 0.002104 -0.004947 -0.009788 -0.006828 -0.004554 -0.007632 3C 1f-2 0.001644 0.002077 -0.001274 -0.000674 -0.001610 -0.002109 3C 1f+3 -0.005389 0.005568 0.002988 0.002804 -0.008576 0.011275 3C 1f-3 -0.000241 0.003513 0.002851 0.001381 -0.005548 0.001516 4C 1s -0.007586 -0.000624 -0.003983 0.008032 0.002257 0.002411 4C 2s -0.016304 -0.003131 -0.009012 0.017927 0.003111 0.003849 4C 3s -0.026244 0.076876 -0.019323 -0.017397 0.136932 0.195828 4C 4s 0.493064 -0.309721 0.170533 -0.191053 -1.043038 -1.848003 4C 5s 1.526054 -0.540866 4.254537 0.915261 -1.552334 -0.840774 4C 1pz 0.009081 -0.011830 -0.026445 -0.045760 0.036238 0.070328 4C 1px -0.006725 0.059415 -0.048636 -0.072445 0.047007 -0.019257 4C 1py -0.016207 0.045269 0.029786 -0.048329 0.014685 -0.001570 4C 2pz -0.011938 -0.146361 0.193367 0.013489 -0.247821 -0.210485 4C 2px 0.158904 0.357611 -0.239390 -0.061547 0.156787 -0.415566 4C 2py 0.081681 0.027149 0.017894 -0.083476 -0.100933 -0.305545 4C 3pz -0.929206 0.029897 -1.584055 0.473561 0.318681 -0.602149 4C 3px 0.221063 0.932380 -0.537142 0.812212 0.341166 -0.058241 4C 3py 0.083781 0.035186 -1.577777 0.079646 0.295804 0.024262 4C 1dz2 -0.010642 0.005832 -0.002376 0.002365 0.001060 0.000092 4C 1dxz -0.002320 0.004509 -0.005476 0.003107 0.010673 0.000188 4C 1dyz -0.006900 -0.001725 -0.009356 -0.000673 0.004069 -0.001065 4C 1dx2y2 0.004272 -0.003862 0.011257 0.002233 -0.008780 -0.020132 4C 1dxy 0.004000 0.008638 -0.004868 0.003308 -0.003709 -0.008120 4C 2dz2 0.119936 -0.018679 0.125115 0.045494 -0.033707 0.003038 4C 2dxz 0.053815 0.002172 -0.034555 -0.014631 -0.024925 0.019544 4C 2dyz 0.156365 -0.104268 0.091958 -0.082358 -0.128527 -0.045155 4C 2dx2y2 -0.043298 0.016738 0.036617 0.097172 -0.096276 -0.204079 4C 2dxy 0.069497 -0.017533 -0.029488 -0.020267 -0.057568 -0.149502 4C 1f0 -0.001749 0.000590 -0.000884 0.002627 0.005968 0.004525 4C 1f+1 -0.006036 0.009462 -0.007255 0.000618 0.012173 0.017867 4C 1f-1 -0.002148 0.001367 0.001600 0.003517 0.000046 0.009092 4C 1f+2 0.003802 -0.004119 0.008661 0.004063 -0.012783 -0.014076 4C 1f-2 0.001523 -0.000523 -0.000236 -0.000178 0.003798 -0.004219 4C 1f+3 -0.000016 -0.005630 0.004694 -0.000212 0.002528 -0.002440 4C 1f-3 -0.005401 0.000014 0.000516 0.003313 0.011816 0.025398 5C 1s -0.006968 0.003083 0.001706 0.005187 0.002078 -0.003254 5C 2s -0.014949 0.006256 0.000524 0.012061 0.004997 -0.009644 5C 3s -0.070402 0.087411 0.230604 -0.059781 -0.025698 0.034964 5C 4s 0.861093 -0.896059 -1.644073 0.235494 0.203686 0.672496 5C 5s 1.229589 -1.235356 -2.010625 -1.699033 -1.890740 -4.692376 5C 1pz 0.024413 -0.012793 0.016749 0.001475 -0.026789 -0.005553 5C 1px -0.033226 0.066155 0.025250 -0.015900 -0.001820 -0.035780 5C 1py -0.031318 -0.024875 -0.071974 0.008098 -0.011363 -0.068453 5C 2pz 0.064150 -0.234735 -0.217046 0.128995 -0.014738 0.201294 5C 2px -0.059237 0.304552 -0.104696 -0.104828 0.068774 -0.287901 5C 2py -0.157199 0.265046 0.275074 -0.038063 -0.000258 -0.199008 5C 3pz -0.009136 -0.091578 0.298450 0.499411 1.111297 1.725325 5C 3px 0.358364 0.321633 -0.308974 -0.125985 -0.080568 0.793988 5C 3py 0.238497 -0.030879 -0.533278 -0.688869 -0.946021 -2.328712 5C 1dz2 -0.004653 0.001109 0.008110 0.003669 0.006922 0.001033 5C 1dxz -0.005820 0.009865 0.008644 0.001037 -0.004965 0.006166 5C 1dyz 0.004323 0.003658 0.001201 -0.010675 -0.005466 -0.019786 5C 1dx2y2 0.003363 -0.005744 -0.013659 -0.003274 -0.000877 -0.005039 5C 1dxy 0.000459 -0.004839 -0.007422 -0.002941 -0.010061 0.000498 5C 2dz2 0.030675 0.040510 0.112638 0.087065 0.042065 0.047946 5C 2dxz -0.030792 0.076323 0.064189 -0.095512 -0.057852 -0.111042 5C 2dyz -0.151030 0.099968 0.206888 0.040006 0.007621 0.086418 5C 2dx2y2 -0.013635 -0.023291 -0.016308 0.141212 0.044854 0.200039 5C 2dxy -0.009351 -0.007912 0.011109 0.059490 0.047322 0.126664 5C 1f0 -0.005614 0.008394 0.007978 -0.000460 -0.004356 0.000321 5C 1f+1 -0.005655 0.001505 0.013646 -0.000980 0.002387 0.001070 5C 1f-1 -0.000651 0.000245 -0.000497 -0.004889 0.003598 -0.005508 5C 1f+2 0.003942 -0.001105 -0.001742 0.002463 0.004677 -0.000591 5C 1f-2 0.011435 -0.012208 -0.017830 0.002232 -0.004012 0.006627 5C 1f+3 -0.005980 0.008524 0.016315 -0.000869 -0.004222 0.000567 5C 1f-3 0.007881 -0.009061 -0.019259 0.003227 0.001559 0.000908 6C 1s -0.007556 -0.001861 -0.001257 0.004830 -0.002340 0.003148 6C 2s -0.016063 -0.003614 0.000523 0.011103 -0.005681 0.009400 6C 3s -0.095342 -0.081088 -0.232212 -0.050135 0.034975 -0.035019 6C 4s 1.093450 0.792221 1.631561 0.178448 -0.259289 -0.662028 6C 5s 1.515037 1.157102 1.944875 -1.509997 2.067865 4.738366 6C 1pz -0.023500 -0.008397 0.019801 -0.004564 -0.026450 -0.006938 6C 1px 0.040062 0.062304 0.022510 0.011593 -0.002282 -0.033933 6C 1py 0.024132 -0.029588 -0.075238 -0.007869 -0.010166 -0.067467 6C 2pz -0.112078 -0.230151 -0.218758 -0.122681 -0.004384 0.192423 6C 2px 0.088730 0.296492 -0.102107 0.102585 0.070063 -0.261379 6C 2py 0.214591 0.246387 0.271012 0.032374 -0.001869 -0.192469 6C 3pz -0.010325 -0.127242 0.263329 -0.372558 1.133088 1.755479 6C 3px -0.293732 0.380612 -0.300595 0.122552 -0.049745 0.875379 6C 3py -0.247201 0.065016 -0.495100 0.587628 -1.018541 -2.367612 6C 1dz2 -0.005282 -0.000364 -0.008092 0.003036 -0.006897 -0.001027 6C 1dxz -0.007675 -0.009064 -0.008327 0.001394 0.004812 -0.006662 6C 1dyz 0.003445 -0.004394 -0.001636 -0.009851 0.006285 0.019683 6C 1dx2y2 0.005103 0.005205 0.013532 -0.003369 0.000891 0.004833 6C 1dxy 0.001294 0.004868 0.007826 -0.002461 0.010432 0.000012 6C 2dz2 0.018913 -0.049099 -0.110421 0.084289 -0.049704 -0.048556 6C 2dxz -0.047137 -0.074266 -0.064646 -0.089330 0.067797 0.107449 6C 2dyz -0.176207 -0.078596 -0.205084 0.041341 -0.006099 -0.086693 6C 2dx2y2 -0.001815 0.031143 0.018526 0.133221 -0.056536 -0.204824 6C 2dxy -0.001536 0.009815 -0.009928 0.060587 -0.050833 -0.124387 6C 1f0 0.007430 0.007753 0.007742 0.000150 -0.004291 0.000598 6C 1f+1 0.006514 0.001030 0.013628 0.000722 0.001947 0.000855 6C 1f-1 0.000658 0.000101 -0.000247 0.005062 0.003004 -0.005562 6C 1f+2 -0.004338 -0.000496 -0.001591 -0.002216 0.005022 -0.000718 6C 1f-2 -0.014212 -0.010677 -0.017780 -0.002191 -0.003410 0.006187 6C 1f+3 0.008254 0.008106 0.016026 0.000029 -0.004448 0.000576 6C 1f-3 -0.010566 -0.008309 -0.019127 -0.002691 0.002212 0.000898 7C 1s -0.007476 0.001603 0.004566 0.007486 -0.002979 -0.002527 7C 2s -0.015687 0.005216 0.010319 0.016906 -0.004766 -0.004075 7C 3s -0.040707 -0.071594 0.014316 -0.033762 -0.126870 -0.195832 7C 4s 0.537343 0.231895 -0.148132 -0.054425 0.986169 1.846743 7C 5s 1.673966 0.399354 -4.227389 1.266280 1.365084 0.755190 7C 1pz -0.010292 -0.009743 -0.022857 0.051996 0.029807 0.069236 7C 1px 0.011338 0.059263 -0.047205 0.074861 0.042897 -0.019823 7C 1py 0.025544 0.043014 0.031697 0.048819 0.010649 -0.002796 7C 2pz -0.006370 -0.148797 0.190179 -0.044129 -0.246711 -0.205596 7C 2px -0.115997 0.381101 -0.248751 0.056277 0.176811 -0.415115 7C 2py -0.082919 0.038485 0.015431 0.060407 -0.092584 -0.307105 7C 3pz 1.004907 -0.047896 -1.601475 -0.352508 0.339753 -0.673425 7C 3px -0.008954 0.956064 -0.669726 -0.743610 0.528373 -0.025104 7C 3py -0.068804 0.116235 -1.629647 -0.005031 0.307909 0.000065 7C 1dz2 -0.011779 -0.004103 0.002171 0.001917 -0.000933 0.000005 7C 1dxz -0.003674 -0.004102 0.006242 0.001654 -0.011396 -0.000342 7C 1dyz -0.007096 0.002377 0.009762 -0.001479 -0.004010 0.001013 7C 1dx2y2 0.004450 0.003598 -0.010935 0.003552 0.008029 0.019944 7C 1dxy 0.003072 -0.009163 0.005506 0.003883 0.002707 0.007936 7C 2dz2 0.120358 0.001669 -0.126644 0.047087 0.031942 -0.006889 7C 2dxz 0.056663 -0.010034 0.023078 -0.007789 0.034488 -0.012881 7C 2dyz 0.182161 0.084883 -0.099346 -0.062034 0.134937 0.050788 7C 2dx2y2 -0.052122 -0.014418 -0.028037 0.109815 0.081665 0.202421 7C 2dxy 0.071755 0.007312 0.024566 -0.009136 0.055157 0.149292 7C 1f0 0.002249 0.000324 -0.000686 -0.001877 0.005697 0.004594 7C 1f+1 0.007359 0.008381 -0.007031 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0.000049 0.002607 -0.001009 32O 2dz2 0.029035 -0.002638 0.017135 0.009785 -0.007164 -0.002772 32O 2dxz -0.028711 -0.020094 -0.007718 -0.021963 -0.003947 0.008059 32O 2dyz 0.010049 0.008302 0.014253 0.019847 0.000086 -0.007911 32O 2dx2y2 0.009351 0.027619 -0.014028 -0.025218 0.019289 -0.017286 32O 2dxy 0.016010 -0.018000 -0.010429 -0.018038 -0.005127 0.031143 32O 1f0 -0.000020 -0.000022 0.000745 0.001059 -0.000051 -0.000169 32O 1f+1 0.000845 0.000174 -0.000331 -0.000112 -0.000307 -0.000220 32O 1f-1 0.001805 -0.000001 0.001370 0.001794 0.000435 -0.000247 32O 1f+2 -0.000605 -0.000231 -0.000867 -0.000978 0.000169 0.001020 32O 1f-2 -0.001129 -0.000171 0.000491 -0.000890 -0.000039 -0.000418 32O 1f+3 0.000194 -0.000685 -0.000155 0.000514 -0.000399 0.000941 32O 1f-3 0.000469 -0.000130 0.000751 0.000101 -0.000762 -0.001029 33O 1s 0.007919 0.008376 -0.008465 0.000203 0.004304 -0.006883 33O 2s 0.018928 0.017453 -0.019397 0.001148 0.009126 -0.014820 33O 3s -0.026276 0.025164 0.008124 -0.011805 0.011814 -0.007154 33O 4s -0.067153 -0.355032 0.172912 0.067349 -0.120390 0.333645 33O 5s -0.361428 -0.030394 0.537931 -0.372336 -0.704154 -1.488571 33O 1pz 0.003926 -0.043395 0.019386 0.011779 0.014260 0.015132 33O 1px -0.032967 -0.004497 0.063040 -0.030898 -0.003481 -0.048069 33O 1py -0.055258 0.038097 -0.054130 0.017523 -0.038986 -0.006823 33O 2pz 0.000919 -0.072600 0.117487 -0.028946 0.029045 -0.072541 33O 2px -0.060197 -0.022280 0.103120 -0.039888 0.048956 -0.046898 33O 2py -0.156229 0.123445 -0.127436 0.022677 -0.087698 0.021908 33O 3pz 0.307686 -0.456142 -0.174784 0.172832 -0.586282 -0.013615 33O 3px 0.122213 0.591487 -0.694034 0.293100 0.516449 0.674134 33O 3py 0.778373 -0.441536 0.394952 -0.118097 0.085666 -0.099958 33O 1dz2 -0.001934 -0.001224 0.000330 0.000005 0.001808 -0.000739 33O 1dxz -0.000507 -0.002071 0.002426 -0.001178 -0.003008 -0.001935 33O 1dyz 0.000990 -0.000725 -0.001981 0.002191 -0.000990 0.001909 33O 1dx2y2 0.001263 0.001735 -0.005643 0.002138 0.003292 0.002600 33O 1dxy 0.003144 0.000966 0.001471 -0.001397 0.001599 -0.001435 33O 2dz2 0.010362 0.013953 -0.002005 -0.013697 -0.019727 0.019845 33O 2dxz 0.004842 0.032847 -0.025867 0.010777 0.016197 0.040047 33O 2dyz 0.001627 -0.017636 0.005014 -0.003140 0.000232 -0.004695 33O 2dx2y2 -0.002998 -0.009267 0.007151 -0.003957 -0.038251 0.009356 33O 2dxy -0.006286 0.003039 0.007571 -0.002541 0.000412 0.000840 33O 1f0 0.000629 0.001612 -0.002043 0.001322 0.001941 0.002253 33O 1f+1 -0.002397 0.000733 0.000900 -0.001393 0.000926 0.000850 33O 1f-1 0.000317 -0.000050 0.000087 0.000882 -0.000336 -0.000820 33O 1f+2 -0.000128 -0.002794 0.001078 -0.000214 -0.003110 -0.001867 33O 1f-2 -0.001452 -0.000080 0.000261 -0.000341 -0.000572 0.000215 33O 1f+3 -0.000759 -0.001258 0.001263 -0.000446 -0.001946 -0.001044 33O 1f-3 -0.000027 -0.000468 0.000495 -0.000807 -0.000709 0.000246 34O 1s 0.000257 -0.008176 0.000391 -0.006611 0.001105 0.009330 34O 2s -0.000326 -0.017411 -0.000001 -0.016263 0.003551 0.020081 34O 3s 0.016236 -0.015162 0.020170 0.031153 -0.022082 0.012351 34O 4s -0.035871 0.365549 -0.023560 0.009858 0.080904 -0.340586 34O 5s -0.470681 -0.812017 -0.976507 0.638811 -0.204219 0.451214 34O 1pz -0.009405 -0.025505 -0.015671 0.005646 0.092578 -0.012060 34O 1px 0.014265 0.038748 0.027096 -0.028371 0.032304 -0.010828 34O 1py 0.025171 0.007828 0.024033 -0.026725 0.074127 -0.003171 34O 2pz -0.013328 -0.095969 -0.024611 0.014730 0.246684 -0.012676 34O 2px 0.022889 -0.001439 -0.013544 -0.047513 0.074828 0.006209 34O 2py 0.028284 0.036130 0.071740 -0.065348 0.222903 -0.021955 34O 3pz -0.004881 0.314207 0.248601 -0.113120 -0.710771 -0.085918 34O 3px -0.488089 0.091305 -0.929062 0.048366 0.025577 -0.044471 34O 3py 0.034371 -0.379062 -0.061268 0.428339 -0.835755 -0.001054 34O 1dz2 -0.000338 -0.001116 -0.001091 0.001359 -0.002532 -0.001087 34O 1dxz -0.000250 -0.000397 -0.001595 0.001360 0.001655 -0.000657 34O 1dyz 0.000266 -0.000732 -0.002225 0.000062 -0.000319 -0.000282 34O 1dx2y2 0.001486 -0.000788 0.003227 -0.000452 -0.000350 -0.001689 34O 1dxy 0.001501 0.000025 0.001391 -0.000862 0.002331 0.003498 34O 2dz2 0.026291 0.021425 0.014340 -0.001870 -0.039406 0.018114 34O 2dxz 0.014798 0.005418 0.005207 -0.012528 -0.007348 0.016747 34O 2dyz -0.006300 -0.022933 -0.006360 -0.002434 0.006465 -0.003723 34O 2dx2y2 -0.005731 0.010558 -0.051414 -0.003947 -0.015861 -0.004209 34O 2dxy 0.000635 -0.004184 0.014113 0.004477 -0.005068 0.006025 34O 1f0 0.000351 0.000323 -0.000560 -0.000014 0.000524 -0.000601 34O 1f+1 0.001306 0.000321 0.002862 0.001021 -0.001498 0.000898 34O 1f-1 0.000314 0.000130 -0.000134 -0.000429 0.000833 0.000849 34O 1f+2 0.001212 0.000468 0.001572 -0.001017 0.000396 0.001931 34O 1f-2 0.000245 -0.000163 -0.000211 -0.000659 0.000381 0.000154 34O 1f+3 0.000825 0.000487 0.005134 0.000046 0.000049 0.002350 34O 1f-3 -0.001025 0.000269 -0.000213 -0.000635 0.000416 0.001567 35O 1s 0.005502 -0.007782 -0.000540 -0.005526 -0.001734 0.003904 35O 2s 0.012275 -0.016867 -0.001664 -0.012880 -0.003673 0.007915 35O 3s -0.000908 -0.008609 0.011197 0.010189 -0.001327 0.022624 35O 4s -0.111074 0.270217 -0.062417 0.126823 0.097645 -0.128218 35O 5s -0.580845 -0.057231 0.056811 -0.476604 -0.534721 -1.366855 35O 1pz -0.032422 0.027990 0.015050 -0.021902 -0.043644 0.015109 35O 1px 0.051567 0.041891 -0.008649 0.027652 0.027956 0.072397 35O 1py -0.045619 -0.067934 -0.006630 0.044210 0.023511 -0.036056 35O 2pz -0.038219 0.058446 0.037867 -0.037488 -0.149676 -0.004770 35O 2px 0.089567 0.074437 -0.017989 0.010985 -0.005393 0.028693 35O 2py -0.131033 -0.220708 0.003412 0.097247 0.020110 -0.127642 35O 3pz 0.112885 0.064347 -0.331165 0.049429 0.669628 0.068933 35O 3px -0.604238 0.157440 -0.307530 -0.150050 -0.272333 -1.508595 35O 3py 0.391521 1.004253 -0.136871 -0.583814 0.102245 -0.393503 35O 1dz2 -0.001140 0.001168 -0.002862 0.001347 -0.000910 -0.004062 35O 1dxz -0.001832 -0.001025 0.000925 -0.002121 -0.004688 -0.000618 35O 1dyz -0.000545 0.001239 -0.000198 -0.002103 0.000967 0.000495 35O 1dx2y2 0.004444 -0.000607 0.001935 -0.003218 -0.000279 0.006690 35O 1dxy -0.001900 -0.005101 -0.001207 0.000482 0.001597 0.006730 35O 2dz2 0.008103 -0.019444 0.014292 0.005429 0.043445 0.034596 35O 2dxz 0.008065 -0.011955 -0.002214 -0.005482 -0.001395 -0.016505 35O 2dyz 0.002774 0.031462 -0.010329 -0.008554 0.004821 -0.005682 35O 2dx2y2 -0.016391 -0.003304 0.018615 -0.004495 -0.001203 -0.045995 35O 2dxy -0.009935 0.007352 -0.007228 -0.003079 0.000586 -0.049063 35O 1f0 -0.000749 -0.000544 0.000911 0.000390 -0.001055 0.000003 35O 1f+1 0.001453 -0.000083 -0.000186 0.001556 0.001947 0.003711 35O 1f-1 -0.000348 -0.000553 0.000110 0.000957 0.000690 0.001552 35O 1f+2 0.000207 -0.000865 -0.001008 0.000381 0.000465 0.000581 35O 1f-2 0.000223 0.000512 -0.001164 -0.000379 0.001142 0.000193 35O 1f+3 0.001072 0.000450 0.000087 -0.000242 -0.000092 0.002194 35O 1f-3 0.001312 0.000554 0.000161 0.001715 0.001691 0.003811 216 217 218 219 220 221 0.68923 0.69440 0.70602 0.70713 0.71558 0.72220 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000554 -0.000448 -0.000646 0.000224 -0.001416 0.002837 0Cu 2s -0.001556 0.003169 0.002230 -0.000539 0.011711 -0.011386 0Cu 3s -0.010096 -0.000569 -0.004813 0.002066 0.001124 0.018420 0Cu 4s 0.030240 -0.028022 -0.011652 0.000702 -0.108135 0.070825 0Cu 5s 0.082765 0.240863 -0.033683 -0.529794 0.730514 -0.616417 0Cu 6s -0.100415 0.312891 0.266017 0.568732 0.295735 -0.526664 0Cu 1pz -0.012457 0.011019 -0.001346 0.004887 -0.003494 0.008464 0Cu 1px 0.027862 0.007003 0.004970 0.007197 -0.005126 -0.010634 0Cu 1py -0.003385 -0.001199 -0.004731 0.002380 0.003462 -0.001269 0Cu 2pz 0.036225 -0.032848 0.004128 -0.014562 0.010867 -0.024915 0Cu 2px -0.080565 -0.020577 -0.014532 -0.020649 0.014287 0.031305 0Cu 2py 0.010230 0.002892 0.014040 -0.006511 -0.010161 0.003783 0Cu 3pz 0.011245 -0.002171 0.003637 -0.005247 -0.003882 -0.007762 0Cu 3px -0.028844 -0.004755 -0.003505 -0.012775 0.011120 0.007262 0Cu 3py -0.001123 0.008593 0.005933 -0.002455 -0.002986 -0.000719 0Cu 1dz2 0.031881 0.065035 0.034484 -0.006366 0.097303 0.024973 0Cu 1dxz 0.030108 -0.045802 -0.032926 0.008842 0.072471 0.025615 0Cu 1dyz -0.021138 -0.025381 -0.013465 0.014737 -0.048377 -0.008625 0Cu 1dx2y2 -0.005532 0.000226 0.005384 0.016838 0.079317 -0.003751 0Cu 1dxy 0.027364 -0.014346 -0.010868 -0.030721 0.019360 0.011018 0Cu 2dz2 0.020643 0.056418 0.023251 -0.008809 0.077977 0.018069 0Cu 2dxz 0.016683 -0.043412 -0.021818 0.008817 0.063473 0.023384 0Cu 2dyz -0.020911 -0.019799 -0.010937 0.012041 -0.037413 0.004987 0Cu 2dx2y2 0.009015 -0.000882 0.007671 0.015504 0.055238 -0.000444 0Cu 2dxy 0.031860 -0.014905 -0.012798 -0.017104 0.014941 0.011165 0Cu 3dz2 -0.054450 -0.222374 -0.079243 0.062195 -0.315233 -0.115700 0Cu 3dxz -0.029312 0.187637 0.097368 -0.038959 -0.262719 -0.137563 0Cu 3dyz 0.084304 0.086117 0.056261 -0.058690 0.143006 -0.121016 0Cu 3dx2y2 -0.090627 -0.000755 -0.054274 -0.100266 -0.221604 0.028187 0Cu 3dxy -0.152029 0.065075 0.075179 0.046005 -0.073632 -0.063643 0Cu 4pz -0.192545 0.007821 -0.653528 0.555218 -0.018105 0.454984 0Cu 4px 0.586313 0.102962 0.064946 0.661572 -0.097422 -0.302102 0Cu 4py 0.084602 -0.075931 -0.586967 -0.456007 0.137362 0.128950 0Cu 4dz2 -0.766359 0.153885 1.167766 -0.275885 0.882010 0.638611 0Cu 4dxz -0.404017 -0.151055 -1.605255 -0.486784 0.979765 0.169314 0Cu 4dyz -0.188188 -0.277935 -0.400574 0.391904 -0.114941 -0.368185 0Cu 4dx2y2 0.493107 -0.287972 -0.193466 1.320566 -0.251971 -0.494785 0Cu 4dxy 0.082301 0.065334 -0.017581 -1.379896 -0.165167 0.312934 0Cu 1f0 0.000355 0.000165 0.000083 0.000253 -0.000766 -0.001603 0Cu 1f+1 -0.000148 0.001537 -0.000473 0.000226 -0.000321 0.002667 0Cu 1f-1 0.000088 -0.000744 0.000447 -0.000015 0.000502 -0.001850 0Cu 1f+2 0.000100 -0.000888 -0.000324 -0.000584 0.000823 -0.000935 0Cu 1f-2 -0.000056 0.000760 -0.000758 0.000547 -0.000253 0.003926 0Cu 1f+3 0.000415 -0.000170 -0.000234 -0.000505 -0.000205 0.000601 0Cu 1f-3 -0.000309 0.000258 0.000189 -0.000537 0.000078 -0.001275 1Cu 1s 0.000540 0.000510 -0.000532 0.000206 0.001831 0.002442 1Cu 2s 0.001564 -0.003325 0.001342 -0.000310 -0.013281 -0.009232 1Cu 3s 0.009917 0.001123 -0.004807 0.002213 0.001737 0.016835 1Cu 4s -0.030007 0.028507 -0.003637 -0.001696 0.117284 0.054101 1Cu 5s -0.090759 -0.228954 -0.090114 -0.513101 -0.820051 -0.471057 1Cu 6s 0.115480 -0.348502 0.204572 0.576248 -0.357914 -0.490468 1Cu 1pz -0.012207 0.010547 0.002343 -0.004802 -0.004449 -0.008096 1Cu 1px 0.027581 0.007579 -0.005289 -0.007570 -0.003377 0.011094 1Cu 1py -0.003332 -0.001302 0.004973 -0.002237 0.003428 0.001134 1Cu 2pz 0.035510 -0.031388 -0.007268 0.014399 0.013669 0.023842 1Cu 2px -0.079734 -0.022240 0.015376 0.021772 0.009143 -0.032496 1Cu 2py 0.010041 0.003211 -0.014882 0.006095 -0.010053 -0.003354 1Cu 3pz 0.010742 -0.001925 -0.001883 0.004214 -0.003022 0.007331 1Cu 3px -0.028761 -0.005258 0.004599 0.012737 0.009889 -0.009167 1Cu 3py -0.000929 0.008854 -0.004496 0.002246 -0.003055 0.000463 1Cu 1dz2 -0.030745 -0.069855 0.028008 -0.003176 -0.093031 0.033144 1Cu 1dxz -0.031299 0.048616 -0.025616 0.007341 -0.068853 0.029201 1Cu 1dyz 0.020755 0.027779 -0.011806 0.012863 0.047526 -0.012301 1Cu 1dx2y2 0.006159 -0.001414 0.005522 0.016338 -0.079792 0.001292 1Cu 1dxy -0.028258 0.015005 -0.007205 -0.029581 -0.018926 0.011750 1Cu 2dz2 -0.020213 -0.059952 0.017128 -0.006069 -0.074826 0.025193 1Cu 2dxz -0.017442 0.045669 -0.015210 0.007170 -0.060697 0.026401 1Cu 2dyz 0.020525 0.022088 -0.009739 0.010207 0.037192 0.002943 1Cu 2dx2y2 -0.008646 -0.000440 0.008606 0.014945 -0.055494 0.002814 1Cu 2dxy -0.032635 0.016182 -0.008911 -0.016299 -0.014452 0.011624 1Cu 3dz2 0.054181 0.234410 -0.052331 0.051869 0.298845 -0.147770 1Cu 3dxz 0.032476 -0.199490 0.067781 -0.030949 0.247107 -0.147467 1Cu 3dyz -0.081153 -0.099467 0.050941 -0.048460 -0.146963 -0.120020 1Cu 3dx2y2 0.089255 0.007940 -0.059479 -0.097764 0.227517 0.012255 1Cu 3dxy 0.155950 -0.073709 0.057551 0.043075 0.071899 -0.070307 1Cu 4pz -0.167692 -0.090871 0.623259 -0.530971 -0.057402 -0.439409 1Cu 4px 0.581475 0.102545 -0.082774 -0.665926 -0.050051 0.329447 1Cu 4py 0.098964 -0.121245 0.582322 0.452576 0.135555 -0.130820 1Cu 4dz2 0.808934 -0.227602 1.109269 -0.257479 -0.807986 0.695240 1Cu 4dxz 0.337220 0.256865 -1.584424 -0.478583 -0.914942 0.227490 1Cu 4dyz 0.161931 0.329976 -0.367185 0.372110 0.084528 -0.439538 1Cu 4dx2y2 -0.497480 0.303655 -0.132715 1.271493 0.229296 -0.506837 1Cu 4dxy -0.113156 -0.119247 -0.013454 -1.352997 0.176410 0.323924 1Cu 1f0 0.000332 0.000174 -0.000054 -0.000269 -0.000599 0.001689 1Cu 1f+1 -0.000086 0.001407 0.000670 -0.000274 -0.000534 -0.002692 1Cu 1f-1 0.000052 -0.000696 -0.000500 0.000044 0.000616 0.001831 1Cu 1f+2 0.000096 -0.000877 0.000183 0.000602 0.000820 0.000905 1Cu 1f-2 -0.000003 0.000586 0.000817 -0.000548 -0.000522 -0.003922 1Cu 1f+3 0.000427 -0.000213 0.000166 0.000508 -0.000285 -0.000569 1Cu 1f-3 -0.000303 0.000291 -0.000038 0.000518 0.000071 0.001265 2C 1s -0.000682 0.003932 0.000680 0.001017 -0.000996 -0.004605 2C 2s -0.003128 0.012333 0.002730 0.002922 -0.002709 -0.015747 2C 3s 0.025389 -0.029282 -0.019292 -0.021457 -0.004851 0.112853 2C 4s -0.082632 0.191567 0.092586 0.111288 0.029226 -0.502226 2C 5s 0.967311 -5.293285 -0.285469 -0.331129 0.891495 0.312784 2C 1pz 0.028886 -0.012633 -0.003589 0.008595 -0.004877 -0.009918 2C 1px -0.013353 0.013736 -0.015636 -0.022672 0.009275 -0.001201 2C 1py 0.003275 -0.032347 -0.001029 -0.000176 0.007618 0.037775 2C 2pz 0.143103 -0.095412 -0.012854 0.120057 0.092806 -0.222806 2C 2px -0.208729 -0.015743 0.122125 -0.115244 -0.069815 -0.082798 2C 2py -0.055324 -0.168173 0.036686 0.029523 0.008174 0.110705 2C 3pz 0.246495 -0.920099 -0.391896 -0.165567 0.372614 -0.388627 2C 3px -0.662087 -0.545135 1.126527 0.145843 -0.275529 -0.345617 2C 3py 0.170544 -0.633546 0.115177 -0.104711 -0.113035 0.535680 2C 1dz2 -0.002478 -0.001506 0.001615 -0.000925 0.001583 -0.003424 2C 1dxz 0.000264 -0.001855 -0.001789 0.002215 -0.000567 -0.001394 2C 1dyz 0.001440 0.000191 -0.001968 -0.000340 0.000596 -0.000953 2C 1dx2y2 0.001527 0.000692 -0.003605 -0.000558 0.000059 0.001170 2C 1dxy -0.000561 -0.002818 0.003678 0.003033 -0.002634 0.003099 2C 2dz2 -0.033375 -0.083446 -0.164965 0.019380 0.020337 0.115969 2C 2dxz 0.018584 -0.069388 0.286737 0.014805 0.029076 0.099921 2C 2dyz -0.043672 -0.032353 0.108374 0.036925 -0.030870 -0.157251 2C 2dx2y2 -0.155422 -0.103341 0.154062 -0.007017 -0.030314 -0.012330 2C 2dxy 0.167540 0.061345 -0.048668 0.007137 0.186632 -0.200662 2C 1f0 -0.004344 -0.008108 -0.000496 0.001329 -0.006370 0.010198 2C 1f+1 0.006000 0.001636 0.001781 -0.000636 0.007797 -0.007526 2C 1f-1 0.004912 -0.008765 -0.002497 0.003968 0.004677 0.004416 2C 1f+2 0.001565 0.002856 0.002498 -0.000713 0.002095 0.003594 2C 1f-2 -0.002425 -0.004188 0.003855 -0.004424 0.002082 0.001720 2C 1f+3 -0.004575 0.000105 0.002903 -0.000900 -0.003091 -0.000518 2C 1f-3 0.000838 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0.000344 3C 1dxz 0.001494 0.000532 0.001943 -0.003457 -0.000859 0.000632 3C 1dyz 0.000570 0.001212 0.000988 0.000390 -0.000771 -0.001067 3C 1dx2y2 0.001064 -0.002343 0.001754 -0.001326 -0.000291 0.000084 3C 1dxy -0.000079 -0.000824 -0.001762 -0.004001 0.002679 -0.002580 3C 2dz2 0.054387 -0.115327 -0.003014 -0.089297 0.165933 0.038860 3C 2dxz -0.002936 -0.134626 -0.014471 0.088856 -0.135202 0.106659 3C 2dyz -0.030204 0.093602 -0.015647 -0.161728 -0.034382 -0.017806 3C 2dx2y2 0.055052 -0.022613 0.029220 -0.084227 -0.010494 0.058514 3C 2dxy -0.038204 -0.036733 -0.012500 0.322621 -0.071726 -0.004375 3C 1f0 0.001728 -0.001418 0.000944 -0.000642 -0.003991 0.003902 3C 1f+1 0.000445 -0.001175 0.002196 -0.000871 0.005318 -0.001089 3C 1f-1 -0.002853 0.003021 -0.004026 -0.003231 0.002307 -0.002423 3C 1f+2 0.003079 -0.001914 -0.002778 -0.002956 0.003484 0.003445 3C 1f-2 0.001149 0.004338 0.000386 0.001969 -0.006779 0.002535 3C 1f+3 -0.004075 -0.002712 0.000754 -0.000999 -0.006862 -0.000061 3C 1f-3 -0.002478 0.002534 -0.001966 -0.003482 -0.000499 -0.001256 4C 1s -0.001823 0.008402 0.002335 0.001548 -0.003518 -0.006604 4C 2s -0.004852 0.022530 0.005559 0.002754 -0.009061 -0.014408 4C 3s -0.048756 -0.084663 0.029411 0.032187 0.021971 -0.226964 4C 4s 0.784701 -0.647638 -0.543822 -0.231376 0.316193 2.547969 4C 5s 0.126357 3.008138 -0.137245 0.595969 -0.584208 1.158979 4C 1pz 0.026409 -0.073650 0.038175 -0.000590 0.011142 0.019976 4C 1px -0.072008 0.005086 -0.145842 -0.025078 0.011291 -0.012267 4C 1py -0.010739 -0.007773 -0.030334 -0.014467 0.011958 0.027661 4C 2pz 0.320728 -0.287437 0.286113 0.239771 0.115604 0.431752 4C 2px -0.466726 0.179542 -1.225823 -0.670414 0.047057 0.019536 4C 2py -0.011131 -0.125159 -0.271368 -0.109487 0.087229 0.365636 4C 3pz 0.225519 -1.401376 0.891205 0.002312 0.241734 -1.176544 4C 3px 1.236435 -0.062920 -2.646411 0.005420 -0.368114 0.697135 4C 3py 0.288632 -1.179589 -0.457647 0.118003 0.175445 -1.067972 4C 1dz2 0.006267 -0.000583 0.008973 0.004123 0.000483 -0.007692 4C 1dxz -0.007172 0.004407 -0.017893 -0.006674 -0.004231 -0.007005 4C 1dyz 0.000838 -0.016407 0.001160 0.000436 0.003690 0.010859 4C 1dx2y2 0.002192 0.002300 -0.003136 -0.000713 -0.001682 0.014981 4C 1dxy 0.005908 0.000564 -0.021734 -0.005078 0.003162 0.009506 4C 2dz2 0.054963 0.147764 0.078733 0.125484 0.003997 -0.114953 4C 2dxz -0.193003 0.171601 -0.010410 -0.268163 -0.101844 -0.249461 4C 2dyz -0.077754 0.077551 0.065457 -0.035705 -0.131405 -0.028063 4C 2dx2y2 0.106294 -0.146247 0.038152 -0.039765 -0.075823 0.305609 4C 2dxy 0.019039 0.113121 -0.234259 -0.130413 0.231697 0.019799 4C 1f0 -0.002736 0.004672 0.002396 0.001322 0.003534 -0.019322 4C 1f+1 -0.008265 0.002557 0.002162 -0.001018 -0.006799 -0.031948 4C 1f-1 0.003002 -0.002068 0.008300 0.008426 -0.001429 -0.010856 4C 1f+2 0.015669 -0.003679 0.003472 0.009476 -0.002051 0.028218 4C 1f-2 -0.008397 0.001590 -0.007632 -0.007197 0.001642 -0.005205 4C 1f+3 0.005791 -0.002853 0.006082 0.014410 0.002297 0.006597 4C 1f-3 0.000449 -0.004766 0.015494 0.016838 -0.000253 -0.019835 5C 1s 0.002573 0.005308 0.000317 0.001055 -0.003205 0.004808 5C 2s 0.007378 0.012523 0.000212 0.001879 -0.007600 0.012592 5C 3s -0.037636 0.097538 0.043976 0.061627 -0.011147 -0.082348 5C 4s -0.126624 -1.507077 -0.286317 -0.577662 0.378434 0.112696 5C 5s 1.254543 -0.278094 0.291735 -0.533254 0.330985 -1.900818 5C 1pz 0.017615 -0.001560 0.009164 -0.052140 -0.001346 -0.019462 5C 1px -0.091683 -0.022815 -0.011587 0.144183 0.031563 -0.044425 5C 1py 0.019870 -0.020419 -0.011072 0.035339 0.003836 0.053916 5C 2pz 0.104990 -0.108412 0.185104 -0.420042 -0.046178 -0.012355 5C 2px -0.520696 -0.354040 -0.701060 1.179302 0.331881 -0.551650 5C 2py -0.063163 0.253640 -0.147009 0.282449 -0.005434 0.082458 5C 3pz -0.652919 0.111508 -0.161556 -0.815083 0.221354 1.059722 5C 3px 0.066977 -0.390542 -0.348298 2.683890 -1.168621 0.813294 5C 3py 0.717138 0.721634 0.272177 0.526829 -0.015459 -2.623376 5C 1dz2 0.000098 0.017610 0.001462 -0.008587 -0.003768 0.000063 5C 1dxz -0.005575 0.007774 -0.004215 0.015596 -0.005678 0.000302 5C 1dyz 0.004052 0.001352 -0.002301 0.010873 0.001194 -0.000079 5C 1dx2y2 -0.000865 -0.004125 -0.006859 0.009799 0.000812 -0.010691 5C 1dxy 0.004909 0.002625 0.007855 -0.018059 -0.001916 0.003750 5C 2dz2 0.038723 0.223155 0.089378 -0.080163 0.044729 -0.015007 5C 2dxz -0.072244 0.021067 -0.049544 0.213115 -0.161065 -0.069571 5C 2dyz -0.068019 -0.006455 -0.076839 0.067147 0.044509 -0.099100 5C 2dx2y2 -0.172217 -0.146611 -0.132223 0.042178 0.087590 -0.188557 5C 2dxy -0.014084 -0.038153 0.261312 -0.035321 -0.290989 0.069158 5C 1f0 -0.005241 0.004816 -0.012852 0.008971 0.008464 -0.003346 5C 1f+1 0.003995 0.016333 0.015205 -0.004563 -0.013833 0.006423 5C 1f-1 -0.001448 -0.006298 -0.003832 0.004199 0.001536 -0.001057 5C 1f+2 0.000938 -0.004354 0.004232 -0.003105 -0.001816 0.002607 5C 1f-2 0.009279 -0.006750 0.011706 -0.018255 -0.003453 0.013424 5C 1f+3 0.005840 0.015633 0.009484 0.003107 -0.001891 0.005455 5C 1f-3 -0.001966 -0.009477 -0.006110 -0.003563 0.004235 -0.001966 6C 1s -0.002432 -0.005386 0.000110 0.001446 0.003568 0.004783 6C 2s -0.007088 -0.012624 -0.000224 0.002826 0.008600 0.012461 6C 3s 0.039750 -0.100771 0.029998 0.065219 -0.008628 -0.078305 6C 4s 0.111070 1.520868 -0.124555 -0.664844 -0.248479 0.081523 6C 5s -1.249298 0.200073 0.283882 -0.406259 -0.432216 -1.825940 6C 1pz 0.017212 0.000886 -0.009160 0.052242 0.001978 0.019097 6C 1px -0.092643 -0.027724 0.013319 -0.143069 0.032657 0.044343 6C 1py 0.019386 -0.022215 0.007794 -0.036273 -0.002091 -0.053132 6C 2pz 0.103122 -0.084453 -0.205804 0.429635 -0.043720 0.022561 6C 2px -0.513215 -0.432626 0.682784 -1.161968 0.339145 0.540113 6C 2py -0.062029 0.229203 0.175821 -0.303429 0.001464 -0.091449 6C 3pz -0.600881 0.088397 0.157724 0.827366 0.142143 -1.101450 6C 3px 0.062921 -0.527371 0.254964 -2.644897 -1.243022 -0.639763 6C 3py 0.696471 0.777105 -0.173220 -0.597621 0.238776 2.628631 6C 1dz2 -0.000231 -0.017845 -0.000602 -0.007785 0.002918 0.000362 6C 1dxz 0.005671 -0.006567 -0.005206 0.015787 0.005340 0.000048 6C 1dyz -0.004056 -0.000923 -0.002375 0.011420 -0.001456 0.000028 6C 1dx2y2 0.000756 0.004984 -0.006792 0.009720 -0.001416 -0.011046 6C 1dxy -0.004815 -0.003327 0.007517 -0.017900 0.001712 0.004055 6C 2dz2 -0.042735 -0.233084 0.071036 -0.070152 -0.054496 -0.008002 6C 2dxz 0.072708 -0.010623 -0.057509 0.216274 0.149058 -0.077541 6C 2dyz 0.072714 0.010647 -0.079204 0.065123 -0.049159 -0.090719 6C 2dx2y2 0.167171 0.152707 -0.120751 0.030336 -0.083114 -0.180308 6C 2dxy 0.022665 0.016038 0.269946 -0.040513 0.295826 0.038921 6C 1f0 -0.005024 0.003516 0.013744 -0.009207 0.008705 0.002080 6C 1f+1 0.003590 0.017597 -0.013646 0.003841 -0.012910 -0.005609 6C 1f-1 -0.001495 -0.006436 0.003307 -0.003990 0.001185 0.001059 6C 1f+2 0.000944 -0.003900 -0.004870 0.003147 -0.002318 -0.001941 6C 1f-2 0.009182 -0.005721 -0.012929 0.018576 -0.005079 -0.012600 6C 1f+3 0.005596 0.016172 -0.008086 -0.003906 -0.000823 -0.005477 6C 1f-3 -0.001675 -0.009834 0.005123 0.004057 0.002953 0.002145 7C 1s 0.001920 -0.008676 0.001255 0.001748 0.002869 -0.006773 7C 2s 0.005103 -0.023166 0.002538 0.003335 0.007738 -0.014743 7C 3s 0.050474 0.077133 0.051289 0.024340 -0.047904 -0.231541 7C 4s -0.810033 0.742328 -0.534626 -0.208911 -0.053634 2.587403 7C 5s -0.242685 -2.887959 -0.642125 0.856774 0.629790 1.334883 7C 1pz 0.025483 -0.069736 -0.050610 0.004890 0.011961 -0.016334 7C 1px -0.067905 -0.007732 0.146416 0.026633 0.012619 0.009195 7C 1py -0.011216 -0.010415 0.028523 0.014588 0.010160 -0.028883 7C 2pz 0.312351 -0.277851 -0.323359 -0.241990 0.083486 -0.432430 7C 2px -0.414729 0.093774 1.247367 0.669314 0.047153 -0.036656 7C 2py -0.001961 -0.151340 0.261023 0.107509 0.051753 -0.375322 7C 3pz 0.119583 -1.246986 -1.043214 0.059143 0.287084 1.284669 7C 3px 1.303742 -0.372132 2.570013 0.041613 -0.437979 -0.796952 7C 3py 0.286200 -1.182349 0.354429 -0.038548 0.257924 1.089835 7C 1dz2 -0.005786 -0.000011 0.009671 0.004461 -0.001180 -0.007872 7C 1dxz 0.006553 -0.002652 -0.017792 -0.006792 0.003328 -0.007031 7C 1dyz -0.000732 0.016140 0.003150 -0.000452 -0.002759 0.010357 7C 1dx2y2 -0.002298 -0.001279 -0.003816 -0.000045 0.003028 0.015456 7C 1dxy -0.006745 0.001604 -0.021673 -0.005053 -0.002264 0.010045 7C 2dz2 -0.050212 -0.150113 0.060985 0.130549 -0.011305 -0.107444 7C 2dxz 0.187466 -0.194242 -0.033099 -0.263925 0.082370 -0.256508 7C 2dyz 0.081384 -0.083304 0.042375 -0.031388 0.135978 -0.030627 7C 2dx2y2 -0.110471 0.143327 0.051117 -0.038568 0.103513 0.295791 7C 2dxy -0.028220 -0.099277 -0.248082 -0.121223 -0.223695 0.042673 7C 1f0 -0.002664 0.005154 -0.002400 -0.001423 0.005537 0.019061 7C 1f+1 -0.008523 0.003541 -0.002852 0.001561 -0.003447 0.032953 7C 1f-1 0.002554 -0.001491 -0.009110 -0.008195 -0.000074 0.011108 7C 1f+2 0.015687 -0.004639 -0.003125 -0.009899 -0.004794 -0.028520 7C 1f-2 -0.007943 0.001534 0.007752 0.007178 0.002276 0.005140 7C 1f+3 0.005263 -0.003271 -0.006441 -0.014316 0.001828 -0.007002 7C 1f-3 -0.000433 -0.003669 -0.016919 -0.016061 0.001790 0.020048 8C 1s -0.002302 0.000200 0.000284 0.001550 -0.000530 0.001598 8C 2s -0.007170 -0.001124 0.000712 0.004532 -0.001165 0.003213 8C 3s 0.020324 0.040359 -0.013792 -0.027743 -0.002727 0.035408 8C 4s -0.102035 -0.185210 0.044608 0.062692 0.020021 -0.223681 8C 5s 2.478202 1.141948 -0.237098 0.038663 0.689750 3.128922 8C 1pz -0.019779 0.005873 -0.001306 0.008529 -0.004896 0.002139 8C 1px -0.002422 -0.013818 0.024703 -0.012346 0.014189 0.013461 8C 1py 0.003890 0.036983 0.006171 -0.005568 -0.001531 0.042172 8C 2pz -0.089618 0.057852 -0.041867 -0.063076 -0.124660 0.058143 8C 2px -0.035509 -0.011772 0.118078 0.096217 0.221729 0.131053 8C 2py 0.006353 0.103638 0.058504 0.069147 0.013634 0.005397 8C 3pz -0.285787 -0.529464 0.077413 -0.289018 -0.353363 -0.709725 8C 3px -0.233555 0.117555 -0.152675 1.152976 0.487323 -0.387169 8C 3py 0.407264 -0.002096 -0.173038 0.201245 0.277498 0.798672 8C 1dz2 0.000144 0.002388 -0.001408 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35O 1px -0.002257 -0.002149 0.012738 -0.013483 -0.015412 0.046398 35O 1py -0.043247 -0.003735 -0.050329 -0.026797 0.011336 -0.006780 35O 2pz 0.015975 0.087768 -0.003294 0.059265 0.087778 0.126650 35O 2px 0.053246 0.013557 0.144926 0.068663 -0.019253 -0.059099 35O 2py -0.138703 -0.049836 -0.149948 -0.009940 0.009450 -0.023900 35O 3pz 0.113697 -0.477310 0.748239 -0.286552 -0.270691 -1.269681 35O 3px -0.210315 -0.304256 1.537488 0.727898 0.268307 -0.996447 35O 3py 0.561766 -0.003823 1.496195 0.404067 -0.437066 -0.935742 35O 1dz2 -0.001699 -0.003975 0.008581 0.003904 -0.000150 -0.006971 35O 1dxz -0.003317 0.004005 -0.006130 0.002376 -0.002770 0.006580 35O 1dyz -0.000265 0.002476 0.000473 0.000585 -0.000247 0.000037 35O 1dx2y2 0.001508 0.000525 -0.010006 -0.002509 -0.005680 0.003693 35O 1dxy -0.001166 0.003223 -0.009205 -0.005914 0.002507 0.008496 35O 2dz2 -0.019685 -0.031494 -0.024667 -0.036108 -0.048817 0.012639 35O 2dxz -0.014333 -0.001316 0.008665 0.005941 -0.009176 -0.001537 35O 2dyz 0.022526 0.007746 0.038887 0.004062 0.015589 -0.028099 35O 2dx2y2 -0.019890 -0.006211 0.027258 0.023755 -0.017457 -0.020353 35O 2dxy -0.007943 -0.007590 0.039245 0.028028 -0.018965 -0.036649 35O 1f0 -0.001131 0.000905 -0.001591 -0.000301 -0.000322 0.000870 35O 1f+1 -0.000101 -0.002103 -0.002948 -0.001075 0.000683 0.001118 35O 1f-1 -0.000078 -0.000008 0.000952 -0.001011 0.000855 -0.000606 35O 1f+2 0.000173 -0.000688 -0.000616 0.000076 0.001282 -0.000400 35O 1f-2 0.001589 -0.001236 0.002825 -0.000461 0.000809 -0.001805 35O 1f+3 0.000496 -0.001406 -0.002090 0.000018 -0.000768 -0.000383 35O 1f-3 0.000167 -0.000778 -0.003039 -0.002695 0.001459 0.004406 222 223 224 225 226 227 0.72803 0.74050 0.74215 0.74718 0.75077 0.75521 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.002997 0.000778 -0.001391 0.000710 -0.000293 0.001983 0Cu 2s 0.011245 -0.003297 0.004576 -0.006211 -0.001124 -0.006064 0Cu 3s -0.020828 0.004773 -0.010769 -0.001117 -0.005827 0.016103 0Cu 4s -0.067017 0.022409 -0.022620 0.059697 0.021640 0.023729 0Cu 5s 0.225956 0.161702 0.490468 -0.368496 -0.182333 -1.358559 0Cu 6s 0.809747 -0.440835 -0.160298 0.060387 0.257916 0.775253 0Cu 1pz -0.005933 0.002560 0.004561 0.003299 0.002333 -0.005041 0Cu 1px 0.021877 -0.006227 0.005067 -0.007590 -0.006388 0.010089 0Cu 1py 0.002342 -0.008417 0.000335 0.004847 0.001515 0.006150 0Cu 2pz 0.017558 -0.007022 -0.012951 -0.007702 -0.009098 0.014901 0Cu 2px -0.064363 0.018232 -0.015181 0.023936 0.018732 -0.029203 0Cu 2py -0.006846 0.024711 -0.000783 -0.016148 -0.006945 -0.018059 0Cu 3pz 0.003503 -0.010775 -0.015314 -0.024617 0.023348 0.002247 0Cu 3px -0.016809 0.003557 -0.002484 -0.012705 0.004621 -0.014857 0Cu 3py -0.001037 0.014082 -0.006300 0.017994 0.027576 -0.006010 0Cu 1dz2 -0.028450 -0.032028 -0.035570 -0.025751 0.042330 0.067764 0Cu 1dxz -0.010658 0.014161 0.000043 0.048858 -0.030564 0.060220 0Cu 1dyz 0.010053 0.020251 0.005093 0.021800 0.002812 -0.038324 0Cu 1dx2y2 0.012269 -0.003624 -0.007117 0.044930 0.031513 0.018924 0Cu 1dxy 0.004582 -0.015480 0.021859 -0.039209 -0.060949 0.034664 0Cu 2dz2 -0.024980 -0.024622 -0.034807 -0.026037 0.036525 0.055204 0Cu 2dxz -0.013975 0.009373 0.009248 0.046412 -0.028029 0.039689 0Cu 2dyz 0.014511 0.018986 0.005910 0.017305 0.006163 -0.033119 0Cu 2dx2y2 0.014357 -0.004543 -0.003839 0.038966 0.027569 0.031408 0Cu 2dxy 0.003604 -0.022799 0.014907 -0.035047 -0.061109 0.032308 0Cu 3dz2 0.130647 0.088977 0.185990 0.137012 -0.181310 -0.214020 0Cu 3dxz 0.124497 -0.064435 -0.075373 -0.245315 0.142681 -0.124914 0Cu 3dyz -0.104144 -0.087519 -0.013524 -0.053161 -0.050809 0.152511 0Cu 3dx2y2 -0.155396 0.044326 -0.004548 -0.161491 -0.120768 -0.214902 0Cu 3dxy -0.057680 0.160533 -0.061672 0.185848 0.304601 -0.172685 0Cu 4pz -0.211484 0.592959 0.959520 0.297289 -0.019256 -0.069488 0Cu 4px 0.823227 -0.013488 0.221724 -0.114871 -0.132208 0.742667 0Cu 4py -0.039983 -1.093173 0.526706 -0.024932 -0.348860 0.384943 0Cu 4dz2 -1.141324 -0.385825 0.090098 -0.951358 0.554088 0.264923 0Cu 4dxz -0.517897 1.271656 -0.545835 0.550054 -1.261707 0.066374 0Cu 4dyz -0.272791 0.106132 -0.313826 0.371822 0.244428 -0.565397 0Cu 4dx2y2 0.931377 -0.705207 -0.609977 1.511989 1.049932 2.023938 0Cu 4dxy 0.708908 0.442115 0.775676 -0.452482 -0.696515 1.519973 0Cu 1f0 0.000448 -0.000372 0.000488 -0.001428 0.000526 0.000281 0Cu 1f+1 0.000647 -0.000123 -0.000975 -0.001765 0.001545 -0.001236 0Cu 1f-1 -0.001901 -0.000018 0.000823 -0.000023 0.000176 0.000501 0Cu 1f+2 -0.002466 0.000611 -0.000013 -0.000095 -0.001621 -0.000427 0Cu 1f-2 0.002090 -0.000449 -0.001279 0.001638 -0.000450 -0.001445 0Cu 1f+3 -0.001572 0.000845 0.000022 -0.001937 -0.001160 -0.001525 0Cu 1f-3 -0.002921 0.000370 0.000293 0.001680 0.002890 0.001207 1Cu 1s -0.002933 0.000652 -0.001517 -0.000590 0.000512 0.001921 1Cu 2s 0.010968 -0.002651 0.005719 0.005703 0.000449 -0.005906 1Cu 3s -0.020447 0.004188 -0.010500 0.001861 0.007599 0.015539 1Cu 4s -0.065180 0.017550 -0.033699 -0.056212 -0.019055 0.023413 1Cu 5s 0.193236 0.205590 0.553801 0.319495 0.033472 -1.362434 1Cu 6s 0.800609 -0.437879 -0.119076 -0.044813 -0.176329 0.814009 1Cu 1pz 0.005788 -0.002475 -0.004152 0.004060 0.002505 0.005435 1Cu 1px -0.022156 0.006351 -0.006851 -0.006318 -0.007895 -0.009322 1Cu 1py -0.002187 0.008755 0.000952 0.004559 0.000731 -0.005897 1Cu 2pz -0.017133 0.006938 0.012393 -0.009889 -0.009627 -0.015629 1Cu 2px 0.065155 -0.018467 0.020719 0.020139 0.023135 0.027032 1Cu 2py 0.006359 -0.025743 -0.003099 -0.015246 -0.004660 0.017584 1Cu 3pz -0.003374 0.008773 0.007774 -0.027457 0.024624 -0.007530 1Cu 3px 0.017260 -0.005057 0.000422 -0.013701 0.006586 0.013351 1Cu 3py 0.001276 -0.013933 0.006348 0.017367 0.028925 0.002646 1Cu 1dz2 -0.033679 -0.028337 -0.027434 0.029993 -0.036377 0.076282 1Cu 1dxz -0.013840 0.010140 -0.015214 -0.051725 0.040284 0.053491 1Cu 1dyz 0.012304 0.018661 0.002535 -0.021860 -0.007717 -0.039660 1Cu 1dx2y2 0.008143 -0.005274 -0.014169 -0.043784 -0.029371 0.022355 1Cu 1dxy 0.004467 -0.014653 0.020747 0.034505 0.067844 0.027038 1Cu 2dz2 -0.028979 -0.021085 -0.027215 0.030659 -0.032064 0.062707 1Cu 2dxz -0.016455 0.005626 -0.004754 -0.049580 0.035168 0.033295 1Cu 2dyz 0.016417 0.018258 0.003739 -0.018029 -0.010186 -0.034120 1Cu 2dx2y2 0.011088 -0.006045 -0.009602 -0.039115 -0.023482 0.034091 1Cu 2dxy 0.003681 -0.022356 0.012947 0.032457 0.066626 0.024189 1Cu 3dz2 0.146192 0.070301 0.149012 -0.164046 0.168253 -0.250587 1Cu 3dxz 0.134062 -0.044696 -0.004250 0.263574 -0.170711 -0.091020 1Cu 3dyz -0.113440 -0.090072 -0.004496 0.055784 0.070156 0.156683 1Cu 3dx2y2 -0.141458 0.049806 0.018951 0.169383 0.091789 -0.225187 1Cu 3dxy -0.058252 0.156777 -0.053532 -0.177228 -0.331299 -0.130709 1Cu 4pz 0.206372 -0.572129 -0.880432 0.528412 -0.151059 0.117221 1Cu 4px -0.839582 0.026612 -0.253751 -0.018802 -0.257413 -0.721301 1Cu 4py 0.040251 1.120047 -0.476734 0.010141 -0.449092 -0.313977 1Cu 4dz2 -1.161704 -0.328329 0.319099 0.929349 -0.514842 0.416851 1Cu 4dxz -0.507756 1.199445 -0.739287 -0.517261 1.277401 -0.142692 1Cu 4dyz -0.253225 0.070564 -0.322111 -0.250838 -0.312797 -0.530584 1Cu 4dx2y2 0.861311 -0.735377 -0.866766 -1.429875 -0.842202 2.069364 1Cu 4dxy 0.682656 0.438553 0.773109 0.185320 1.011644 1.418083 1Cu 1f0 -0.000481 0.000281 -0.000821 -0.001332 0.000420 -0.000406 1Cu 1f+1 -0.000673 -0.000071 0.000459 -0.001945 0.001748 0.000960 1Cu 1f-1 0.001920 0.000034 -0.000850 0.000133 0.000008 -0.000541 1Cu 1f+2 0.002475 -0.000556 0.000176 -0.000134 -0.001561 0.000636 1Cu 1f-2 -0.002106 0.000558 0.001621 0.001319 -0.000082 0.001603 1Cu 1f+3 0.001512 -0.000938 -0.000339 -0.001931 -0.000982 0.001569 1Cu 1f-3 0.002955 -0.000317 -0.000266 0.001775 0.002644 -0.001518 2C 1s 0.001536 -0.000788 0.000898 0.000428 0.000941 0.000248 2C 2s 0.006876 -0.003057 0.004145 0.002076 -0.000835 0.001189 2C 3s -0.111236 0.029139 -0.060983 -0.059602 0.146705 -0.008193 2C 4s 0.528120 -0.137487 0.361094 0.447948 -0.819119 0.061077 2C 5s -3.881483 1.111868 -0.361340 -1.325325 1.972683 1.255663 2C 1pz -0.037927 -0.003703 -0.013520 0.001006 0.029286 -0.020191 2C 1px 0.001925 0.045922 0.044502 -0.012087 0.007271 0.020751 2C 1py -0.024820 0.013401 -0.007322 0.000648 0.046126 0.041623 2C 2pz 0.108886 -0.184022 0.049022 0.157826 -0.348979 0.079637 2C 2px 0.100707 0.309462 0.199272 -0.020014 -0.160948 0.159144 2C 2py 0.057253 0.099379 0.044231 0.086828 -0.022646 0.151872 2C 3pz -0.819714 0.028619 0.170083 -0.019264 0.046864 0.351043 2C 3px 0.025328 0.379822 -0.028514 0.032199 -0.448308 -0.016020 2C 3py -1.076787 0.526756 -0.126302 -0.365375 0.695432 0.040375 2C 1dz2 0.002635 0.002560 -0.000420 0.001470 -0.004707 -0.000202 2C 1dxz -0.000479 -0.003992 0.004433 0.001660 -0.003471 -0.001321 2C 1dyz -0.002044 -0.001282 0.000257 0.001139 -0.001063 0.002212 2C 1dx2y2 -0.000005 -0.001783 -0.001044 -0.000671 0.004518 -0.002247 2C 1dxy -0.000723 0.001730 0.004419 0.000031 0.002853 0.000033 2C 2dz2 -0.046983 -0.037964 0.077517 0.086954 0.035455 0.204626 2C 2dxz -0.062729 0.043634 -0.308495 0.006196 0.073940 0.071867 2C 2dyz 0.102128 0.052001 0.148702 -0.018677 -0.192314 0.053775 2C 2dx2y2 0.106756 0.099356 0.077909 0.085437 -0.144207 0.020071 2C 2dxy 0.094331 -0.269786 -0.334579 0.106643 -0.162698 -0.157644 2C 1f0 -0.005733 0.006035 0.015622 0.002506 0.001190 0.013560 2C 1f+1 0.001879 -0.005801 -0.015084 0.005391 -0.007246 -0.003364 2C 1f-1 0.001962 -0.004689 -0.001852 0.005097 -0.008910 0.002822 2C 1f+2 -0.008637 -0.003941 -0.012143 0.001198 0.010074 0.004659 2C 1f-2 0.001181 0.005181 -0.008649 0.003222 -0.006206 0.000179 2C 1f+3 -0.000204 0.004422 0.002601 -0.001646 0.000464 0.007330 2C 1f-3 0.005532 0.000837 0.009066 -0.000387 -0.006735 -0.008396 3C 1s 0.003673 -0.002178 -0.000916 -0.000850 -0.000091 0.003687 3C 2s 0.014039 -0.006842 -0.001314 0.000826 0.000260 0.010118 3C 3s -0.135899 0.051729 -0.020870 -0.136443 -0.051691 -0.053329 3C 4s 0.642911 -0.248832 0.081548 0.737581 0.411341 0.119362 3C 5s -1.163701 0.925483 -1.422591 -1.450683 -0.545554 -1.573259 3C 1pz -0.023706 -0.006623 0.012479 -0.032884 0.006866 -0.048195 3C 1px -0.002585 0.046246 -0.052559 -0.028205 0.004094 -0.004452 3C 1py 0.021083 0.008706 0.019806 0.025644 -0.006125 -0.011337 3C 2pz -0.064269 -0.096462 0.131674 0.031851 0.082528 -0.140343 3C 2px 0.068813 0.129913 -0.359881 -0.030213 0.070028 0.078077 3C 2py -0.268203 0.094629 -0.046759 -0.377672 -0.158989 -0.077388 3C 3pz -0.857265 0.263854 -0.119211 -0.610873 -0.114020 -0.413370 3C 3px -0.261316 -0.049058 -0.555858 -0.539192 -0.180639 -0.022498 3C 3py -0.302199 -0.136902 0.272119 -0.257729 -0.062435 0.392148 3C 1dz2 -0.001394 -0.001333 0.002138 0.000769 0.000089 -0.001582 3C 1dxz 0.003360 0.003838 -0.001165 0.004039 -0.000010 -0.000488 3C 1dyz 0.000444 0.001803 0.001602 0.001328 -0.001102 0.001769 3C 1dx2y2 -0.002917 0.003773 0.001954 -0.005780 -0.000767 -0.001356 3C 1dxy -0.001422 -0.002585 -0.004300 -0.003159 -0.001472 -0.001365 3C 2dz2 -0.008746 0.193682 -0.192439 -0.157219 -0.058820 0.139070 3C 2dxz -0.145023 -0.288108 0.206866 -0.077451 -0.074694 -0.129315 3C 2dyz -0.200861 -0.056943 0.030503 -0.233209 -0.051305 -0.245186 3C 2dx2y2 0.055846 -0.259673 0.078293 0.099992 -0.031889 0.150605 3C 2dxy -0.056302 0.212475 0.072807 0.007796 0.032859 0.006464 3C 1f0 -0.001160 -0.009340 0.004698 -0.002285 -0.003172 0.001887 3C 1f+1 0.002231 0.004742 -0.004906 0.005881 0.002779 0.014024 3C 1f-1 -0.002197 0.003245 -0.002605 -0.004386 0.003811 -0.012675 3C 1f+2 0.000928 -0.007983 -0.001831 -0.008223 -0.004400 0.003047 3C 1f-2 -0.002376 0.007317 0.005952 -0.007478 -0.002638 -0.013264 3C 1f+3 -0.005136 -0.020309 0.009345 0.007673 0.002943 -0.005216 3C 1f-3 -0.005783 -0.013351 0.001140 -0.005948 -0.004814 -0.002190 4C 1s -0.000517 -0.000995 0.003695 0.001561 0.009501 0.011059 4C 2s -0.003148 -0.001827 0.007965 0.002832 0.024791 0.025185 4C 3s 0.188912 -0.058475 0.078001 -0.001056 -0.198530 0.035933 4C 4s -1.296519 0.545610 -0.863405 0.245906 0.157130 -0.948579 4C 5s 2.185711 -0.588213 -0.164003 0.682402 1.318109 -0.585058 4C 1pz 0.051678 -0.010731 -0.030316 -0.001203 -0.036156 -0.060545 4C 1px 0.000040 0.010461 0.084644 0.007567 0.009573 -0.001793 4C 1py 0.001521 0.010844 0.003627 -0.031971 -0.038723 -0.020505 4C 2pz -0.023776 -0.220353 -0.210435 0.218052 -0.349674 -0.322746 4C 2px 0.288526 0.803701 0.294202 0.020074 0.027142 0.424704 4C 2py 0.032970 0.152364 -0.062123 -0.054890 -0.161496 0.152829 4C 3pz -2.296175 0.740041 -0.130275 0.023575 1.394161 0.584315 4C 3px -0.697525 -0.101847 2.050133 0.119244 1.296248 0.942036 4C 3py -0.783504 -0.052718 0.885991 -0.169056 0.769792 0.926309 4C 1dz2 -0.001365 -0.003868 -0.003426 -0.007993 -0.005745 -0.012835 4C 1dxz 0.004103 0.011713 0.019208 -0.007271 0.003942 0.008965 4C 1dyz -0.006593 0.002920 -0.001356 0.010352 -0.006802 0.009532 4C 1dx2y2 0.002908 0.006441 0.001059 -0.008241 -0.002034 -0.011873 4C 1dxy 0.000523 0.001969 0.000451 -0.000019 -0.001667 0.001691 4C 2dz2 -0.166041 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0.001093 7C 2dz2 -0.169025 -0.183552 0.069803 -0.001732 -0.100646 0.002581 7C 2dxz 0.103697 0.256229 -0.072067 0.023502 0.083000 0.192595 7C 2dyz -0.012248 0.037068 0.074770 0.137083 -0.189943 -0.014884 7C 2dx2y2 -0.168639 0.075390 -0.085405 -0.085985 0.011144 0.053056 7C 2dxy 0.008410 0.169520 -0.222058 -0.002039 -0.074887 -0.017142 7C 1f0 -0.010228 -0.000058 -0.001457 0.000258 -0.007642 0.001975 7C 1f+1 -0.015731 0.005031 -0.014716 -0.002932 -0.015403 -0.007107 7C 1f-1 -0.006280 0.014935 -0.004773 0.002511 -0.011271 -0.000328 7C 1f+2 0.020453 0.010166 0.000264 0.000004 0.013902 0.014570 7C 1f-2 -0.005380 -0.012869 -0.001377 0.008064 -0.004520 -0.006620 7C 1f+3 0.002985 0.008850 -0.009059 -0.004225 0.002104 0.008576 7C 1f-3 -0.002400 0.021397 -0.010669 0.004720 -0.006354 -0.003453 8C 1s 0.003685 -0.002098 -0.000863 0.000865 0.000403 0.003644 8C 2s 0.014061 -0.006896 -0.001673 -0.000919 0.000648 0.009823 8C 3s -0.134995 0.060986 -0.003827 0.139215 0.045397 -0.050975 8C 4s 0.639372 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-0.575594 -1.024036 -0.596952 -0.291058 -0.081655 30O 3py 1.132088 1.063581 -0.657443 0.446662 0.369264 0.207709 30O 1dz2 -0.002712 -0.001718 -0.003679 -0.000500 0.000860 -0.002402 30O 1dxz 0.008865 0.000766 -0.005560 -0.001388 -0.002030 0.000586 30O 1dyz 0.005147 0.001481 -0.003146 0.001066 0.000525 0.001425 30O 1dx2y2 0.001066 0.003314 0.003903 0.003232 -0.000336 0.000107 30O 1dxy -0.007878 -0.002980 0.006150 0.000414 0.000056 0.000048 30O 2dz2 -0.027996 -0.037301 0.021923 -0.006445 0.004385 0.022442 30O 2dxz -0.036360 0.004424 0.041507 -0.022163 0.006296 0.009539 30O 2dyz -0.042966 0.007279 -0.005424 -0.022439 0.007188 -0.027237 30O 2dx2y2 0.000478 -0.036781 -0.000266 -0.026183 -0.007008 0.013504 30O 2dxy 0.019158 -0.038609 -0.027093 0.011843 0.002219 -0.002089 30O 1f0 0.003266 0.001859 -0.000742 0.003113 0.000365 -0.000256 30O 1f+1 0.000991 -0.000736 0.000098 0.000083 -0.000336 0.002701 30O 1f-1 0.001059 0.000229 0.000182 -0.000339 0.000055 -0.000346 30O 1f+2 0.000073 0.001223 0.000920 -0.000542 -0.000565 -0.000653 30O 1f-2 -0.002508 0.001310 0.002193 -0.001177 0.000643 0.001234 30O 1f+3 0.001084 -0.000762 -0.000217 -0.000437 -0.000355 -0.001856 30O 1f-3 -0.001654 0.001001 0.000257 -0.003353 -0.001233 0.002632 31O 1s 0.010070 0.000660 0.003112 -0.011274 -0.001078 -0.005906 31O 2s 0.024117 0.000905 0.005610 -0.024940 -0.002460 -0.014125 31O 3s -0.041929 0.022037 0.032728 -0.004884 0.002683 0.015250 31O 4s -0.222902 -0.208177 -0.237829 0.484013 0.016438 0.124175 31O 5s 1.695357 0.642913 -0.301972 -1.612072 0.279142 0.027992 31O 1pz -0.023009 0.054347 -0.038445 0.017801 -0.059517 0.033526 31O 1px 0.028432 -0.037467 -0.043528 0.081652 0.022187 -0.025353 31O 1py 0.027187 0.025152 -0.047063 -0.036293 -0.036521 0.039002 31O 2pz -0.028838 0.049841 -0.190089 0.057912 -0.137595 0.117832 31O 2px -0.113955 -0.071913 -0.025532 0.247236 0.053692 -0.018750 31O 2py 0.008252 0.217126 -0.054714 -0.104324 -0.104214 0.101999 31O 3pz 1.271437 0.107084 -0.030156 -0.325804 0.397466 -0.575816 31O 3px -0.284976 0.559118 0.894285 -0.818769 -0.166224 0.085373 31O 3py -1.129400 -1.007538 0.686962 0.446051 0.379310 -0.246520 31O 1dz2 -0.002454 -0.001630 -0.003277 0.001382 -0.001582 -0.002268 31O 1dxz 0.008695 0.000741 -0.005203 0.002243 0.001660 0.000447 31O 1dyz 0.005026 0.001388 -0.003143 -0.000785 -0.000529 0.001386 31O 1dx2y2 0.001178 0.003054 0.003004 -0.004167 0.000685 -0.000242 31O 1dxy -0.007959 -0.002830 0.005832 -0.001067 0.000449 -0.000002 31O 2dz2 -0.027155 -0.036053 0.023744 0.003809 0.000551 0.022483 31O 2dxz -0.034263 0.006289 0.046060 0.012989 -0.000263 0.010549 31O 2dyz -0.043471 0.010648 -0.000063 0.024899 -0.010193 -0.023891 31O 2dx2y2 0.002029 -0.035162 0.005727 0.027252 0.008568 0.013396 31O 2dxy 0.019278 -0.039947 -0.027212 -0.003809 -0.005943 -0.002326 31O 1f0 -0.003201 -0.001580 0.001235 0.003111 0.000459 0.000320 31O 1f+1 -0.000902 0.000733 0.000010 0.000154 -0.000711 -0.002652 31O 1f-1 -0.000969 -0.000233 -0.000268 -0.000296 0.000069 0.000269 31O 1f+2 -0.000129 -0.001211 -0.000967 -0.000275 -0.000560 0.000735 31O 1f-2 0.002460 -0.001430 -0.002436 -0.000595 0.000205 -0.001347 31O 1f+3 -0.001127 0.000720 0.000206 -0.000588 -0.000043 0.001942 31O 1f-3 0.001597 -0.001236 -0.000629 -0.003071 -0.001698 -0.002588 32O 1s -0.004181 0.000121 -0.002568 -0.001375 -0.002604 -0.002254 32O 2s -0.005773 -0.001176 -0.004914 -0.002817 -0.005605 -0.002859 32O 3s -0.062325 0.026740 -0.013992 -0.002907 -0.000796 -0.038618 32O 4s 0.513183 -0.158278 0.184712 0.068417 0.103320 0.214977 32O 5s -1.661800 0.618857 -0.485617 0.005934 -0.100342 -0.437206 32O 1pz -0.005913 0.004577 0.006401 0.010173 -0.024638 0.026496 32O 1px -0.045435 0.012258 -0.010551 0.013914 -0.018494 -0.018168 32O 1py -0.024222 0.009351 0.006148 -0.007421 -0.013611 -0.070381 32O 2pz -0.051145 0.004849 0.041885 0.046110 -0.078957 0.036433 32O 2px -0.058883 0.005405 -0.009171 0.040550 -0.031576 0.026581 32O 2py -0.095037 -0.008599 -0.018123 -0.039005 -0.079934 -0.174791 32O 3pz 0.500201 0.143184 -0.408621 -0.630768 0.574627 0.116484 32O 3px -0.052629 0.247026 -0.006593 -0.064933 0.347905 -0.743086 32O 3py 0.157573 0.147894 0.125325 0.092742 0.369467 0.924043 32O 1dz2 -0.000467 0.001160 0.001477 0.000828 0.000302 -0.000912 32O 1dxz 0.001421 -0.001651 0.000637 0.001130 0.000043 -0.004537 32O 1dyz -0.002713 -0.000663 0.003589 0.004224 -0.003211 0.000313 32O 1dx2y2 0.002030 -0.000968 0.001022 0.001347 0.001954 0.002340 32O 1dxy -0.003684 -0.000977 -0.003100 -0.000351 -0.004771 0.003525 32O 2dz2 -0.011403 -0.003446 -0.011948 -0.010932 0.014532 -0.001199 32O 2dxz -0.008656 0.002147 0.009869 0.014036 -0.037259 -0.008036 32O 2dyz 0.010327 0.010161 -0.006885 0.000735 0.005675 0.000456 32O 2dx2y2 0.002962 -0.001332 0.001583 0.024837 -0.000705 0.018586 32O 2dxy 0.000350 -0.006263 0.001628 -0.017033 -0.002178 0.002586 32O 1f0 -0.000458 -0.000214 -0.000137 -0.000209 -0.000991 -0.000120 32O 1f+1 -0.000298 -0.000383 0.000087 0.000216 0.001020 0.000154 32O 1f-1 -0.001543 0.000529 0.000286 0.000478 0.000352 0.000310 32O 1f+2 0.000064 0.000664 0.000062 0.000145 0.000376 0.000402 32O 1f-2 0.000005 0.000182 -0.000737 -0.000007 -0.001456 -0.000972 32O 1f+3 -0.000829 0.000010 0.000035 -0.000248 0.000724 0.000362 32O 1f-3 -0.001140 -0.000370 -0.001099 -0.000682 -0.001684 -0.001154 33O 1s -0.000347 -0.004280 0.004127 -0.001316 0.008744 -0.002919 33O 2s -0.000626 -0.008498 0.009802 -0.002832 0.019215 -0.005941 33O 3s -0.013289 -0.026312 -0.008281 -0.000854 0.002319 -0.016888 33O 4s 0.036491 0.260474 -0.206324 0.051398 -0.371142 0.117808 33O 5s 1.220244 0.172554 1.223452 0.202927 1.364935 0.837339 33O 1pz -0.039546 -0.046730 -0.022963 0.048819 -0.023919 0.023550 33O 1px -0.006422 0.016847 -0.038311 0.069433 -0.024576 0.039569 33O 1py -0.010655 0.064125 0.020913 -0.054160 -0.047874 -0.035980 33O 2pz 0.014419 -0.035478 -0.158971 0.138081 0.003460 0.093337 33O 2px -0.084260 -0.048124 -0.149054 0.158427 -0.145731 0.015648 33O 2py 0.002666 0.222215 -0.019476 -0.112858 -0.098391 -0.148393 33O 3pz 0.388886 0.597370 1.530845 -0.518256 -0.125882 0.439370 33O 3px -0.682349 -0.757759 0.138081 -0.596452 0.186755 -0.873655 33O 3py 0.007118 -0.666696 0.708816 0.320003 0.265344 1.005034 33O 1dz2 0.001734 0.000096 -0.003092 0.002283 -0.001062 0.000226 33O 1dxz 0.002029 0.005387 0.008276 -0.001596 -0.000423 0.006789 33O 1dyz 0.000519 0.000892 -0.001080 0.000317 -0.002092 -0.001539 33O 1dx2y2 -0.002630 -0.005561 -0.002114 -0.001091 0.000989 -0.005531 33O 1dxy 0.001335 -0.002435 0.006227 0.001954 0.000904 0.005435 33O 2dz2 0.003193 0.022191 0.020164 -0.002230 0.036498 0.027283 33O 2dxz -0.065771 -0.026027 0.010935 0.000491 -0.009382 -0.007280 33O 2dyz 0.023246 -0.020282 0.030616 0.000984 0.008261 -0.003744 33O 2dx2y2 0.018469 0.042894 0.009085 0.012441 0.014203 0.045687 33O 2dxy -0.008920 -0.014024 0.009999 -0.004920 -0.019317 0.012768 33O 1f0 -0.001964 -0.000282 0.000908 0.000524 -0.002011 -0.000566 33O 1f+1 -0.001038 -0.000354 0.000489 0.000204 -0.001104 -0.002686 33O 1f-1 0.000259 -0.000403 0.002604 0.000353 0.000507 0.000370 33O 1f+2 0.003059 0.002644 0.000206 0.000077 0.002078 0.000377 33O 1f-2 -0.000759 -0.000686 -0.000969 -0.001051 0.001516 -0.000543 33O 1f+3 0.001638 0.001051 0.001799 -0.000362 0.002039 0.000756 33O 1f-3 -0.002085 0.000063 -0.001258 -0.000659 -0.000748 0.000638 34O 1s 0.004824 -0.004260 -0.004180 -0.009061 -0.002160 0.000813 34O 2s 0.012247 -0.009775 -0.008583 -0.019951 -0.004988 0.001903 34O 3s -0.042753 0.003053 -0.024656 -0.000550 -0.000230 -0.004440 34O 4s -0.029451 0.254249 0.221213 0.356759 0.048678 0.006385 34O 5s 1.440851 -1.682668 0.937983 -1.275606 0.635358 0.342765 34O 1pz -0.032890 -0.013146 0.026652 0.025810 -0.058711 0.014893 34O 1px -0.064662 -0.030159 -0.033301 0.006878 -0.043191 0.010653 34O 1py -0.026388 -0.055816 0.031826 -0.043106 -0.046757 0.039782 34O 2pz -0.151555 0.044359 0.102188 0.055891 -0.124764 0.063282 34O 2px 0.038248 -0.075473 0.070742 -0.112831 -0.044901 0.056741 34O 2py -0.105576 -0.247646 0.016926 -0.037909 -0.131354 0.103402 34O 3pz 0.674322 -0.693448 -0.384119 0.064740 0.524399 -0.439805 34O 3px 1.593949 -0.683454 1.309660 0.250423 0.945577 -0.289649 34O 3py -0.282434 1.469587 -0.015254 -0.278648 0.231143 -0.465405 34O 1dz2 0.006958 -0.003953 0.004850 0.000642 0.003780 -0.003006 34O 1dxz -0.000551 0.005171 0.002299 0.000145 -0.002245 0.001172 34O 1dyz -0.002115 0.002971 -0.000165 -0.001482 -0.000760 -0.001500 34O 1dx2y2 -0.010973 0.005818 -0.007566 -0.002172 -0.005001 0.002286 34O 1dxy 0.004842 -0.005433 -0.000608 -0.000318 0.000244 0.001261 34O 2dz2 -0.029543 0.022542 -0.067741 0.019718 -0.029657 0.031786 34O 2dxz -0.002876 -0.004383 -0.012989 -0.015401 0.002670 0.016400 34O 2dyz -0.021677 0.034986 0.022393 -0.009584 -0.003676 -0.025841 34O 2dx2y2 0.061214 0.011401 0.039440 -0.015779 0.012080 0.030177 34O 2dxy -0.025763 0.016820 -0.026073 0.032759 -0.002009 -0.001961 34O 1f0 0.000155 0.002316 0.000978 0.000079 -0.000220 -0.002478 34O 1f+1 -0.002183 0.002892 -0.002695 0.002206 -0.000758 -0.000914 34O 1f-1 0.000035 -0.000101 0.000313 0.000400 0.000711 0.001408 34O 1f+2 -0.001092 0.000600 -0.000272 0.002146 0.000931 0.001472 34O 1f-2 -0.000183 0.001623 0.000379 -0.001547 -0.000652 -0.000092 34O 1f+3 -0.002658 -0.000022 -0.003054 0.003002 -0.000351 -0.000053 34O 1f-3 0.002645 0.000274 0.001192 -0.000474 0.000101 0.000382 35O 1s 0.001697 0.002254 0.001326 -0.002864 0.011592 -0.003603 35O 2s 0.002707 0.004187 0.003993 -0.006067 0.025257 -0.008134 35O 3s 0.017312 0.027796 -0.029608 -0.006919 0.010725 0.000612 35O 4s -0.179869 -0.171959 0.186699 0.131062 -0.516802 0.151276 35O 5s 0.984643 -0.950730 -0.867210 0.041477 1.571202 -0.873033 35O 1pz -0.035494 0.029561 0.060481 0.044653 -0.062145 0.055091 35O 1px 0.025927 0.046316 -0.030171 -0.001275 0.046906 0.026411 35O 1py -0.017104 -0.010741 -0.045029 -0.050886 -0.027188 -0.040944 35O 2pz -0.063541 0.027787 0.239582 0.098884 -0.159121 0.151334 35O 2px 0.067696 -0.032479 0.016985 -0.001334 0.165691 0.040566 35O 2py -0.048844 -0.117677 -0.027780 -0.113376 -0.060559 -0.167277 35O 3pz 0.099402 0.033445 -0.964885 -0.113497 0.477915 -0.516980 35O 3px -0.092289 -1.212409 0.138270 0.376559 -0.498569 -0.635158 35O 3py 0.235744 -0.345414 -0.184413 0.641631 0.124747 0.491965 35O 1dz2 -0.000256 -0.004471 -0.000522 0.000747 -0.001941 -0.001847 35O 1dxz 0.000028 -0.000669 0.003281 0.000266 -0.002917 -0.001112 35O 1dyz 0.000890 -0.000934 -0.000053 0.001353 -0.002430 0.000386 35O 1dx2y2 0.003161 0.006088 -0.002205 -0.000310 0.001832 0.000643 35O 1dxy -0.000947 0.005738 0.001642 -0.002203 0.001047 -0.000067 35O 2dz2 -0.022485 0.006702 -0.055982 0.010682 -0.002590 0.020769 35O 2dxz 0.002907 -0.023893 -0.010691 -0.001147 0.025093 -0.013264 35O 2dyz 0.033267 0.013185 -0.008877 0.005402 0.008843 -0.007406 35O 2dx2y2 -0.006109 -0.055224 -0.005965 0.009196 -0.000303 0.008810 35O 2dxy 0.016661 -0.052530 0.005625 0.014279 0.017355 -0.015064 35O 1f0 0.000842 0.000504 -0.000036 0.000622 0.000229 -0.001487 35O 1f+1 -0.001298 0.001957 -0.000914 0.000608 -0.002752 0.000755 35O 1f-1 0.000548 0.001117 -0.002269 -0.000772 0.001540 0.000353 35O 1f+2 -0.000124 -0.000500 0.001412 -0.000009 0.000093 0.000010 35O 1f-2 -0.000876 -0.000071 -0.000166 0.000318 -0.000444 -0.000007 35O 1f+3 0.001370 0.001298 0.000060 0.000207 -0.001512 -0.001274 35O 1f-3 -0.001172 0.003205 0.000023 -0.000814 -0.001997 0.003261 228 229 230 231 232 233 0.78110 0.78709 0.78820 0.79586 0.81266 0.81416 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.002726 0.000172 0.000516 0.000689 -0.000070 -0.001465 0Cu 2s 0.019973 -0.000401 -0.000732 -0.005909 -0.000451 0.005508 0Cu 3s -0.002342 0.001618 0.005647 -0.000875 -0.001708 -0.010198 0Cu 4s -0.181267 0.000999 -0.003441 0.056994 0.007279 -0.032746 0Cu 5s 1.196616 0.056481 -0.065690 -0.382757 0.025785 0.415550 0Cu 6s 0.297853 0.007125 -0.004949 -0.060797 0.066775 -0.350757 0Cu 1pz -0.003939 0.001389 -0.001224 -0.004887 -0.001384 0.001212 0Cu 1px 0.017918 -0.001736 -0.001370 -0.009924 -0.000922 -0.001627 0Cu 1py -0.004280 -0.000437 0.000649 0.001138 0.001392 0.007387 0Cu 2pz 0.012971 -0.003874 0.003537 0.014442 0.003891 -0.004394 0Cu 2px -0.053006 0.004995 0.004054 0.029727 0.002594 0.004005 0Cu 2py 0.012189 0.001282 -0.001953 -0.003787 -0.004320 -0.020561 0Cu 3pz -0.014425 -0.005017 0.001839 0.004960 0.004149 0.008276 0Cu 3px -0.011309 0.002397 0.001372 0.002178 0.002235 0.010618 0Cu 3py 0.008536 0.000511 -0.000723 0.004834 0.002471 -0.025601 0Cu 1dz2 -0.063177 0.048096 -0.032888 -0.003053 0.044470 -0.002754 0Cu 1dxz -0.008610 0.032389 -0.014590 -0.012863 0.034233 0.009876 0Cu 1dyz 0.036915 -0.030186 0.021276 0.003264 -0.014462 -0.010732 0Cu 1dx2y2 -0.030575 0.039402 -0.031037 -0.005569 0.062369 -0.011235 0Cu 1dxy -0.022220 0.005148 -0.001516 -0.004280 -0.028540 0.041026 0Cu 2dz2 -0.049322 0.049157 -0.034564 0.005260 0.045748 0.000797 0Cu 2dxz 0.003688 0.031695 -0.014971 -0.018390 0.031268 0.013696 0Cu 2dyz 0.041690 -0.028469 0.022996 0.029437 0.000269 -0.005629 0Cu 2dx2y2 -0.023878 0.039955 -0.028379 -0.004059 0.058125 -0.016641 0Cu 2dxy -0.017573 0.004800 -0.000147 0.002726 -0.021799 0.054948 0Cu 3dz2 0.214399 -0.231123 0.158526 -0.140264 -0.241227 -0.035588 0Cu 3dxz -0.013430 -0.150329 0.072618 0.099526 -0.139119 -0.056979 0Cu 3dyz -0.290480 0.104879 -0.110329 -0.387486 -0.085292 -0.038433 0Cu 3dx2y2 0.040048 -0.186722 0.121731 0.000216 -0.274378 0.085028 0Cu 3dxy 0.040684 -0.029168 -0.007964 -0.101173 0.078075 -0.346574 0Cu 4pz 0.276404 0.258962 -0.058125 -0.274891 -0.111324 -0.014015 0Cu 4px 0.708020 -0.042791 -0.047523 -0.297813 -0.014215 -0.265234 0Cu 4py -0.050805 -0.023015 0.096985 -0.159540 -0.290298 0.903968 0Cu 4dz2 -0.229640 0.299406 -0.051009 -1.008993 -0.306970 0.027298 0Cu 4dxz 1.369491 -0.107297 -0.003159 -0.091057 -0.183874 -0.370619 0Cu 4dyz 0.056447 1.041605 -0.999111 -3.092952 0.021148 -0.274548 0Cu 4dx2y2 -1.880905 -0.013199 -0.039733 0.719124 -0.386972 -0.166625 0Cu 4dxy -1.621044 0.478924 -0.313755 -0.677396 -0.116239 0.674874 0Cu 1f0 -0.000571 -0.000593 0.000422 -0.001353 0.000981 0.000981 0Cu 1f+1 -0.000306 0.000735 -0.000515 0.000524 -0.000162 0.000800 0Cu 1f-1 0.000028 -0.000305 0.000434 -0.001267 0.000661 0.000688 0Cu 1f+2 0.000342 -0.000269 0.000408 -0.000743 0.000559 0.000516 0Cu 1f-2 0.001235 0.000769 -0.000843 0.002177 -0.002021 -0.000199 0Cu 1f+3 0.001024 -0.000287 0.000387 -0.001069 0.000339 0.000431 0Cu 1f-3 -0.000166 -0.000579 0.000924 -0.001137 0.000204 -0.000253 1Cu 1s 0.002612 0.000287 0.000655 -0.000642 -0.000827 0.001121 1Cu 2s -0.019604 -0.000740 -0.002269 0.005759 0.002811 -0.004389 1Cu 3s 0.001436 0.002582 0.004885 0.001241 -0.006254 0.007498 1Cu 4s 0.179469 0.002296 0.012262 -0.056349 -0.014895 0.027098 1Cu 5s -1.168210 0.030253 -0.151992 0.326295 0.258948 -0.303899 1Cu 6s -0.302646 0.017871 -0.039008 0.061970 -0.068092 0.353003 1Cu 1pz -0.003812 -0.002593 0.001445 -0.003660 0.001609 0.001786 1Cu 1px 0.017644 0.000347 0.003701 -0.009861 0.000751 -0.001508 1Cu 1py -0.004472 0.000538 -0.001179 0.000935 -0.004375 0.005872 1Cu 2pz 0.012580 0.007555 -0.004079 0.010885 -0.004127 -0.005926 1Cu 2px -0.052199 -0.000850 -0.010963 0.029465 -0.001697 0.003782 1Cu 2py 0.012727 -0.001647 0.003494 -0.003149 0.012657 -0.016111 1Cu 3pz -0.014275 0.004531 -0.003545 0.002628 -0.009561 0.005577 1Cu 3px -0.011038 -0.002081 -0.002674 0.002861 -0.006857 0.008982 1Cu 3py 0.009104 0.000366 0.001410 0.004461 0.007493 -0.023790 1Cu 1dz2 0.060100 0.051832 -0.028742 -0.017155 0.038302 0.020342 1Cu 1dxz 0.005554 0.033700 -0.015305 0.001651 0.030223 0.000764 1Cu 1dyz -0.035009 -0.032421 0.018875 0.008602 -0.017439 0.004897 1Cu 1dx2y2 0.028568 0.041448 -0.029899 -0.011336 0.048319 0.032719 1Cu 1dxy 0.021918 0.005952 0.000441 0.002030 -0.010124 -0.049018 1Cu 2dz2 0.046198 0.049015 -0.030078 -0.025487 0.041987 0.017147 1Cu 2dxz -0.006455 0.033250 -0.017110 0.006671 0.028622 -0.003798 1Cu 2dyz -0.039943 -0.039421 0.023533 -0.016189 -0.003475 0.005610 1Cu 2dx2y2 0.021537 0.041097 -0.027509 -0.012346 0.042166 0.036098 1Cu 2dxy 0.017189 0.002732 0.002633 -0.004171 0.001503 -0.058909 1Cu 3dz2 -0.199452 -0.194169 0.124195 0.228953 -0.231987 -0.059311 1Cu 3dxz 0.026073 -0.161054 0.084677 -0.040268 -0.119319 0.016539 1Cu 3dyz 0.282679 0.243228 -0.137740 0.316407 -0.074168 0.002392 1Cu 3dx2y2 -0.029210 -0.179868 0.119134 0.072857 -0.196478 -0.178939 1Cu 3dxy -0.039426 0.014206 -0.031381 0.102671 -0.060747 0.346206 1Cu 4pz 0.276899 -0.282096 0.105077 -0.156057 0.190395 0.057525 1Cu 4px 0.699880 0.006617 0.138802 -0.304510 0.125104 -0.236596 1Cu 4py -0.073989 0.001317 -0.103541 -0.151578 -0.103584 0.894977 1Cu 4dz2 0.165217 0.584238 -0.141463 0.871455 -0.229322 -0.246594 1Cu 4dxz -1.356375 -0.187485 -0.127778 0.123724 -0.359790 0.271879 1Cu 4dyz -0.203066 1.804846 -1.315429 2.539917 -0.026076 0.061386 1Cu 4dx2y2 1.845443 -0.061712 0.180926 -0.658841 -0.487194 -0.019757 1Cu 4dxy 1.579370 0.716269 -0.225961 0.470397 0.122742 -0.750067 1Cu 1f0 -0.000527 0.000160 -0.000315 -0.001479 -0.001368 0.000543 1Cu 1f+1 -0.000314 -0.000569 0.000401 0.000695 -0.000229 0.000810 1Cu 1f-1 0.000119 -0.000031 -0.000302 -0.001266 -0.000862 0.000423 1Cu 1f+2 0.000397 0.000103 -0.000311 -0.000791 -0.000793 0.000263 1Cu 1f-2 0.001045 -0.000055 0.000685 0.002271 0.001980 0.000469 1Cu 1f+3 0.001023 0.000082 -0.000195 -0.001154 -0.000510 0.000281 1Cu 1f-3 0.000003 0.000177 -0.000781 -0.001326 -0.000195 -0.000209 2C 1s -0.001720 0.004622 -0.002562 0.001457 -0.001588 -0.004550 2C 2s -0.005509 0.011968 -0.006856 0.003894 -0.004655 -0.011656 2C 3s 0.019046 -0.020719 0.013175 0.014727 0.000480 -0.047581 2C 4s -0.039602 -0.020293 0.151299 -0.124162 0.260099 0.680538 2C 5s 2.102541 -8.151641 4.272368 -1.113170 1.629172 3.261712 2C 1pz 0.018380 -0.053475 0.026488 -0.003208 0.038040 0.028494 2C 1px -0.000342 0.003888 -0.007117 0.020874 -0.023506 -0.023113 2C 1py 0.021397 -0.026938 0.051047 -0.003661 0.014209 0.046480 2C 2pz 0.038212 -0.227408 0.096199 -0.041924 0.128982 0.305827 2C 2px 0.035083 0.013948 -0.085950 -0.064876 -0.198624 -0.168201 2C 2py 0.066266 -0.195901 0.353480 -0.089943 0.110774 0.502576 2C 3pz 0.277600 -1.426776 1.146792 0.098259 0.554784 1.239787 2C 3px -0.114708 -0.269376 0.230560 -1.272969 -0.138255 -0.159206 2C 3py 0.642416 -1.882006 0.447949 -0.372836 0.415083 0.138371 2C 1dz2 -0.000784 -0.001851 0.007391 -0.001568 -0.001204 0.004394 2C 1dxz -0.003113 0.001362 0.003456 0.000912 -0.001754 0.003431 2C 1dyz 0.003316 -0.004506 -0.001766 -0.001381 0.003897 0.001849 2C 1dx2y2 0.001084 -0.000795 0.005020 0.000472 -0.001616 0.000559 2C 1dxy -0.001949 -0.001192 0.000929 0.000854 0.001321 0.000967 2C 2dz2 -0.035998 0.174450 0.206786 0.149730 0.136529 0.453325 2C 2dxz -0.018351 -0.115714 0.139105 -0.318785 0.126534 0.135387 2C 2dyz 0.015025 -0.171911 -0.039521 -0.035067 -0.176762 -0.211245 2C 2dx2y2 -0.149136 0.350353 0.021577 -0.112544 -0.087498 0.029485 2C 2dxy -0.077488 0.012769 0.034318 -0.085755 0.177393 0.056194 2C 1f0 0.002489 0.011475 -0.000666 0.004769 -0.003320 0.005186 2C 1f+1 0.001170 -0.004322 -0.000307 -0.007038 0.007372 -0.002650 2C 1f-1 0.001806 -0.005131 0.006728 -0.002039 0.007971 0.019559 2C 1f+2 -0.001855 0.008836 0.000320 -0.002593 0.008870 0.004801 2C 1f-2 0.004179 -0.002170 0.002281 -0.011400 0.004660 0.007964 2C 1f+3 0.000896 -0.001269 0.002445 -0.000551 -0.005167 -0.001030 2C 1f-3 0.001648 -0.003514 -0.003580 0.002684 -0.005350 -0.006658 3C 1s -0.000289 -0.003432 0.004007 0.001218 0.001186 0.005980 3C 2s 0.000852 -0.009004 0.010383 0.002648 0.004275 0.015317 3C 3s -0.080053 0.015733 -0.021607 0.007211 -0.029877 0.034625 3C 4s 0.567581 0.141623 0.024872 -0.086074 -0.116729 -0.472636 3C 5s -1.193574 5.581911 -7.063862 -1.367363 -1.358492 -5.293278 3C 1pz -0.024880 0.048249 -0.022141 0.009822 -0.032071 -0.034480 3C 1px 0.027205 0.018343 -0.018658 -0.032551 -0.004955 -0.031188 3C 1py 0.016800 -0.032365 0.041789 -0.005897 0.030690 0.019856 3C 2pz 0.031821 0.361230 -0.125274 -0.073517 -0.196246 -0.251147 3C 2px 0.252256 0.129770 -0.101336 -0.068429 -0.120195 -0.212576 3C 2py -0.155738 -0.099062 0.179668 0.044617 -0.050410 0.348126 3C 3pz -0.555437 0.640209 -1.606918 -0.282399 -0.036646 -1.188510 3C 3px 0.546569 0.615925 -0.785111 0.827036 -0.346088 -0.683521 3C 3py 0.023794 -1.281844 1.121316 0.611139 0.505262 1.076854 3C 1dz2 0.000034 -0.007741 -0.000441 0.002179 0.001549 -0.001390 3C 1dxz 0.000285 -0.003215 -0.000968 0.000939 0.000753 -0.002568 3C 1dyz -0.002212 0.001633 0.004981 -0.000784 0.001407 0.006121 3C 1dx2y2 -0.006007 -0.005016 -0.001937 0.002916 0.000456 0.000264 3C 1dxy 0.002145 -0.002009 0.001531 0.000637 0.000885 0.004122 3C 2dz2 -0.055173 -0.046185 -0.333916 0.060057 0.212087 -0.250602 3C 2dxz -0.087257 0.042778 -0.269396 0.112393 0.089927 -0.143065 3C 2dyz 0.047249 0.006359 0.116497 0.121612 -0.153047 0.100527 3C 2dx2y2 0.056919 -0.154101 0.042386 0.163119 0.222456 0.128065 3C 2dxy -0.259839 -0.076371 0.022059 -0.215358 -0.002760 0.050031 3C 1f0 -0.002703 -0.003837 0.001805 0.003651 0.004239 0.010390 3C 1f+1 0.000469 -0.001390 -0.003339 -0.001411 0.006551 -0.003300 3C 1f-1 0.004167 -0.005044 0.008010 0.002575 -0.007098 0.000308 3C 1f+2 -0.000096 -0.004191 0.002724 0.004295 0.001717 0.012688 3C 1f-2 -0.008174 -0.003796 0.006473 -0.001792 -0.002170 0.006431 3C 1f+3 0.007836 0.002001 -0.000087 0.006506 -0.003118 -0.003497 3C 1f-3 0.005547 0.000907 0.000409 0.005509 -0.003009 0.005480 4C 1s 0.003506 -0.014060 0.007971 -0.005048 0.012918 0.018587 4C 2s 0.007761 -0.032129 0.017247 -0.011710 0.029731 0.042548 4C 3s -0.057201 0.108581 -0.088754 -0.005413 -0.079182 -0.079000 4C 4s 0.608869 -0.430134 0.410755 0.269437 -0.126588 -0.100583 4C 5s -0.507698 0.869934 0.976889 1.269518 0.577133 -0.874564 4C 1pz -0.004166 0.041708 -0.020270 -0.027075 -0.050797 -0.093442 4C 1px 0.046876 0.034139 -0.005918 0.086814 -0.025534 -0.009482 4C 1py -0.033286 0.025474 -0.049039 0.029237 -0.028098 0.034603 4C 2pz 0.037281 -0.127832 0.190297 -0.251141 -0.030799 0.091935 4C 2px 0.211448 0.174530 -0.053507 0.882405 -0.179202 0.063207 4C 2py 0.056919 -0.098881 0.031455 0.199736 -0.144108 0.115147 4C 3pz 1.401824 -6.151501 3.758161 -1.710260 2.504886 2.209187 4C 3px 0.099087 -0.127068 0.450276 4.547663 0.248504 1.519379 4C 3py 0.271769 -3.348894 2.951784 0.728639 1.118469 2.472772 4C 1dz2 0.002809 -0.028982 0.000207 -0.013372 0.003603 0.001441 4C 1dxz 0.001356 -0.007582 -0.000592 0.019837 -0.000803 0.004826 4C 1dyz 0.003373 0.004007 0.009847 -0.004631 0.006832 0.015999 4C 1dx2y2 0.003261 -0.008378 -0.010034 0.005320 -0.010949 -0.011190 4C 1dxy 0.005180 0.001001 -0.001733 0.014136 -0.002153 0.003566 4C 2dz2 -0.112606 0.283591 -0.264408 0.045835 0.068546 -0.231895 4C 2dxz 0.059373 0.160024 -0.232512 0.012401 -0.106166 -0.223926 4C 2dyz -0.063372 0.030536 0.029372 0.088423 -0.211010 -0.339353 4C 2dx2y2 0.134467 -0.038240 0.079909 -0.032359 0.036727 0.059487 4C 2dxy -0.012671 -0.033993 0.052446 0.123290 0.127613 -0.014096 4C 1f0 -0.003054 -0.003886 -0.008386 -0.004246 0.001582 -0.007137 4C 1f+1 0.000274 0.001137 -0.014329 0.000039 -0.008310 -0.004426 4C 1f-1 -0.001340 -0.003544 0.001856 -0.005165 0.000096 0.003163 4C 1f+2 0.006187 -0.003169 0.006625 0.002361 0.000041 -0.004135 4C 1f-2 -0.000049 0.007104 0.000563 0.009266 -0.000756 0.000097 4C 1f+3 -0.002837 -0.007860 0.000153 0.003220 0.002155 0.004362 4C 1f-3 -0.007665 0.017178 -0.004828 -0.006747 0.003081 0.006928 5C 1s 0.006099 0.007982 -0.012536 -0.004292 -0.011074 -0.018296 5C 2s 0.014431 0.017144 -0.028725 -0.010239 -0.025314 -0.042493 5C 3s -0.014529 -0.097476 0.073458 0.036196 0.110301 0.063119 5C 4s -0.044170 0.591270 -0.151017 0.099010 -0.106235 -0.223638 5C 5s -0.292498 0.853905 1.350248 0.096807 -1.421687 3.300768 5C 1pz 0.008543 -0.040601 0.008978 0.024278 0.039210 0.066359 5C 1px -0.044815 -0.025009 0.007319 -0.076914 -0.032059 0.020404 5C 1py 0.021955 0.013562 -0.044016 -0.031653 -0.070521 -0.032610 5C 2pz 0.126568 0.126105 -0.099700 0.231817 0.075539 -0.129332 5C 2px -0.193520 -0.092502 -0.061065 -0.789657 0.040700 0.009565 5C 2py -0.148329 -0.233794 -0.020787 -0.100522 -0.035806 0.140202 5C 3pz 1.122719 3.277504 -2.400920 0.155135 -1.752216 -1.285571 5C 3px -3.212033 1.532316 -1.820315 -3.654208 0.097689 -1.103707 5C 3py -0.211337 -4.532852 4.813555 0.201034 2.336765 3.066668 5C 1dz2 0.004540 0.000351 0.018550 0.001742 -0.011357 0.011842 5C 1dxz -0.003863 0.003477 0.004786 -0.010415 -0.007247 0.000531 5C 1dyz -0.010333 -0.006348 -0.006813 -0.005229 0.009466 0.010597 5C 1dx2y2 -0.006743 -0.008549 0.020431 -0.008845 0.002968 0.012238 5C 1dxy 0.005425 -0.001964 0.006650 0.019111 0.000056 0.009735 5C 2dz2 0.007670 0.131027 -0.070374 0.006578 0.085052 -0.170085 5C 2dxz 0.044217 -0.073969 0.001891 -0.039477 0.058510 0.133598 5C 2dyz 0.190015 -0.123940 -0.018736 -0.025427 -0.015394 -0.297044 5C 2dx2y2 0.141502 0.365257 -0.181155 -0.146133 -0.129187 -0.141475 5C 2dxy -0.028683 0.162557 -0.107729 0.025570 -0.063734 -0.223465 5C 1f0 0.001346 -0.008404 0.009211 0.000708 0.000633 0.004704 5C 1f+1 -0.001089 -0.007324 0.012517 0.003523 0.000338 -0.000617 5C 1f-1 -0.000080 -0.003588 -0.000348 -0.002893 0.002150 -0.000490 5C 1f+2 -0.005997 -0.000928 -0.005966 -0.003030 -0.001055 -0.002645 5C 1f-2 -0.007651 0.009563 -0.000308 0.007169 -0.002985 0.001100 5C 1f+3 -0.002595 -0.008147 -0.000977 -0.000254 0.007218 -0.011430 5C 1f-3 -0.005879 0.011537 0.006311 -0.008799 -0.012725 0.007008 6C 1s -0.005737 0.008204 -0.013477 0.001067 -0.018752 0.011629 6C 2s -0.013496 0.017746 -0.030980 0.003183 -0.043013 0.027231 6C 3s 0.023510 -0.101091 0.078943 -0.003599 0.125986 0.001796 6C 4s -0.065640 0.559519 -0.151094 -0.283998 -0.157980 0.029731 6C 5s 0.012625 0.795683 1.421748 -0.083062 0.162979 -3.618539 6C 1pz 0.006012 0.048678 -0.011412 0.008547 -0.057868 0.041110 6C 1px -0.044680 -0.002454 -0.002214 -0.079211 0.019923 0.030339 6C 1py 0.019755 -0.019510 0.049217 -0.029344 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0.004104 32O 2s -0.000681 0.001844 -0.001433 0.000029 -0.001240 0.008743 32O 3s 0.003346 0.005952 0.000987 -0.002755 -0.003326 0.006055 32O 4s -0.083452 -0.066591 0.002402 0.047905 0.052354 -0.196406 32O 5s 0.106284 0.154623 0.032778 -0.092562 -0.163035 0.473162 32O 1pz 0.000820 -0.001643 0.004606 -0.009426 -0.007305 -0.011709 32O 1px -0.039471 -0.001112 -0.005870 0.004196 -0.000123 0.005606 32O 1py -0.048325 -0.002737 -0.005073 0.020875 0.007196 -0.000982 32O 2pz 0.036053 0.022175 0.004215 -0.022382 -0.018189 -0.026738 32O 2px -0.130650 -0.004567 -0.018149 0.024848 -0.003938 -0.025942 32O 2py -0.130462 -0.004929 -0.014525 0.050954 -0.008408 0.017776 32O 3pz 0.003372 0.045350 -0.148390 0.176416 -0.026902 0.191774 32O 3px -0.187946 0.087279 -0.106696 0.217489 0.047437 0.146256 32O 3py 0.948096 0.031858 0.156677 -0.348073 0.008979 -0.151083 32O 1dz2 -0.005016 -0.000012 -0.000764 0.001396 -0.001088 -0.001150 32O 1dxz -0.002187 0.000327 -0.000681 0.002647 0.001881 -0.000067 32O 1dyz -0.000471 0.000217 0.000439 0.000188 -0.000046 -0.002157 32O 1dx2y2 0.000961 0.000396 0.000048 0.001028 0.000775 -0.001034 32O 1dxy 0.003015 -0.000149 0.000857 -0.001855 -0.001473 0.001449 32O 2dz2 0.000884 -0.006278 0.001067 -0.008657 -0.030989 0.010901 32O 2dxz 0.011357 -0.002445 0.012256 0.001185 0.021495 -0.010972 32O 2dyz 0.009272 0.006614 -0.004629 -0.006766 0.013137 0.005742 32O 2dx2y2 -0.051388 -0.011889 0.003283 0.015638 0.006000 -0.010596 32O 2dxy -0.033214 -0.001370 -0.003280 0.008606 -0.019083 -0.028512 32O 1f0 0.001344 0.000844 -0.000538 0.000467 0.000031 0.001077 32O 1f+1 -0.000219 0.000190 -0.000385 0.000257 -0.001256 -0.000560 32O 1f-1 0.001189 0.000769 -0.000284 0.000406 -0.000918 0.000831 32O 1f+2 -0.000971 -0.000338 0.000253 0.000428 0.000594 -0.001441 32O 1f-2 -0.000279 -0.001327 0.000925 -0.001157 0.001608 0.001497 32O 1f+3 0.000636 0.000713 -0.000527 0.000118 -0.000503 -0.000560 32O 1f-3 0.000333 0.000955 -0.000728 0.000543 -0.000471 0.001385 33O 1s 0.001649 0.002353 -0.000773 -0.001562 -0.000914 -0.001218 33O 2s 0.004694 0.004510 -0.001395 -0.004042 -0.002076 -0.001204 33O 3s -0.019617 0.013872 -0.000873 0.011284 0.003249 -0.028615 33O 4s 0.050753 -0.207444 0.062034 0.110260 0.033758 0.224530 33O 5s -0.241614 1.697682 -1.454220 -2.154498 -1.269480 -0.608851 33O 1pz -0.046126 -0.078380 0.002416 0.056083 0.047225 -0.014766 33O 1px -0.008904 0.001326 -0.028312 0.032936 -0.019157 0.046523 33O 1py 0.003036 0.039665 0.051323 0.001556 0.050527 0.005554 33O 2pz -0.091519 -0.108645 -0.067742 0.182810 0.015733 0.018268 33O 2px -0.008737 -0.023847 -0.012201 0.153814 -0.013459 0.096530 33O 2py -0.024418 0.120471 0.055690 0.075238 0.131066 0.048240 33O 3pz 0.610573 0.604280 -0.314601 -2.463399 -0.156538 -0.085836 33O 3px 0.025133 -0.668836 0.804128 0.573297 0.648427 -0.212402 33O 3py 0.188502 -0.583757 0.164087 -0.762323 -0.746434 -0.379058 33O 1dz2 -0.002579 0.000405 -0.001749 0.002136 -0.001503 0.000161 33O 1dxz 0.000748 0.001922 -0.002155 -0.011470 0.001555 0.000144 33O 1dyz 0.000423 0.001285 -0.000408 -0.003180 0.000078 0.001356 33O 1dx2y2 0.000686 0.001183 -0.000377 0.002578 0.002090 0.002499 33O 1dxy -0.000502 -0.002052 0.001406 -0.002946 -0.005772 -0.000036 33O 2dz2 -0.001623 0.047015 -0.023542 -0.022281 -0.000118 0.001865 33O 2dxz -0.024368 -0.015671 0.022882 0.028901 0.037402 -0.017798 33O 2dyz 0.024354 0.002591 -0.009075 -0.030852 -0.037966 0.028183 33O 2dx2y2 -0.005562 0.033860 -0.029891 -0.018878 -0.004720 -0.002611 33O 2dxy 0.008525 0.004100 0.016469 -0.015477 0.010768 0.000182 33O 1f0 0.000570 -0.001332 -0.000788 0.000199 -0.000145 0.001039 33O 1f+1 -0.000563 -0.002632 0.001290 0.002016 -0.000896 -0.000040 33O 1f-1 -0.001069 0.000106 0.000281 -0.003730 -0.001649 -0.000913 33O 1f+2 0.001536 -0.000304 -0.001427 -0.000994 -0.001733 0.001017 33O 1f-2 -0.000061 0.000637 0.000089 0.000019 0.001642 -0.002006 33O 1f+3 0.000154 0.000225 -0.001753 -0.001962 -0.001153 -0.000455 33O 1f-3 0.000912 0.001467 0.000794 -0.000793 0.002145 -0.000817 34O 1s -0.003444 -0.002285 0.000744 0.000474 -0.006277 0.000094 34O 2s -0.007253 -0.004436 0.001175 0.000629 -0.013598 -0.001302 34O 3s -0.009749 -0.008858 0.009512 0.010259 -0.010509 0.020450 34O 4s 0.221257 0.196192 -0.123799 0.004443 0.280573 -0.107426 34O 5s -0.745034 -2.255576 1.474079 -1.195805 0.334418 0.368286 34O 1pz 0.060880 0.051764 0.056055 0.002528 -0.023964 -0.040998 34O 1px -0.058083 0.024022 -0.021077 -0.011020 -0.046197 0.041109 34O 1py -0.038335 -0.008276 0.075658 -0.006771 0.013575 -0.023763 34O 2pz 0.172386 0.100513 0.140311 0.063352 -0.042805 -0.079430 34O 2px -0.076734 -0.025760 -0.009156 -0.062817 -0.102511 0.142170 34O 2py -0.212998 -0.012602 0.138529 -0.084304 -0.041108 -0.090974 34O 3pz -1.040394 0.069677 -0.688166 -0.382962 0.100326 0.020802 34O 3px -0.172750 -1.128225 0.748256 -1.009538 0.815609 -0.263951 34O 3py 1.194739 0.426926 -0.401648 0.984599 0.263766 0.387875 34O 1dz2 -0.001918 0.001617 -0.001686 -0.002791 0.000702 0.001527 34O 1dxz 0.002528 -0.001171 0.002763 0.000063 0.001243 0.001347 34O 1dyz -0.000025 0.000702 -0.001043 0.003074 -0.002709 0.002992 34O 1dx2y2 0.001287 0.003921 -0.001515 0.007556 0.000484 0.000925 34O 1dxy -0.003135 -0.002425 0.001239 -0.001944 -0.002038 -0.000047 34O 2dz2 0.028892 0.048665 -0.037108 -0.003362 -0.013878 0.022697 34O 2dxz 0.002201 0.000099 -0.012969 0.005112 0.019662 0.015502 34O 2dyz 0.003175 0.007154 -0.003360 0.011289 -0.026789 0.022697 34O 2dx2y2 0.030346 -0.008612 0.004481 -0.019756 0.029918 0.015445 34O 2dxy -0.005363 0.021225 -0.028418 0.009128 -0.026960 0.005871 34O 1f0 0.000012 -0.000229 0.000417 0.001955 -0.000051 -0.000481 34O 1f+1 -0.000144 0.002517 0.000467 0.002445 -0.000847 -0.001143 34O 1f-1 0.001397 0.000258 -0.001145 -0.000528 0.000838 0.000428 34O 1f+2 0.001893 0.001213 -0.001469 0.001334 -0.000633 -0.000281 34O 1f-2 0.001469 -0.000032 -0.000909 0.001860 -0.000235 0.001521 34O 1f+3 0.000473 -0.000337 -0.000322 0.000828 -0.000272 -0.001479 34O 1f-3 -0.000391 -0.001891 0.002396 -0.000097 -0.000513 -0.001337 35O 1s 0.000621 0.001029 -0.002008 -0.001682 -0.000251 0.003129 35O 2s 0.000697 0.001529 -0.003818 -0.003591 0.000223 0.007060 35O 3s 0.013150 0.012447 -0.008708 -0.004824 -0.013696 0.001834 35O 4s -0.153661 -0.163886 0.159835 -0.021728 0.076942 -0.156394 35O 5s 1.290795 1.926769 -1.777614 1.233081 -1.096267 1.073004 35O 1pz 0.021612 -0.052863 0.003199 -0.029664 0.018749 -0.011606 35O 1px -0.021566 -0.056331 -0.007158 0.035215 0.009708 -0.019401 35O 1py -0.045952 0.014624 0.057928 0.003050 0.049660 -0.011284 35O 2pz 0.076880 -0.065223 -0.008224 -0.203606 -0.031682 -0.049517 35O 2px 0.006955 -0.066740 -0.067894 0.091010 -0.014681 -0.019383 35O 2py -0.070862 0.082635 0.065393 -0.049345 0.104442 -0.004615 35O 3pz -0.474168 0.060110 -0.116851 1.643678 0.217176 0.531297 35O 3px 0.361671 1.315522 -0.762903 0.990375 -0.075173 0.355734 35O 3py 0.571675 -0.040599 -0.214840 1.126516 -0.226873 0.083254 35O 1dz2 0.003315 0.003645 -0.002694 0.006312 0.002904 0.002960 35O 1dxz -0.000173 0.000035 0.000694 -0.003405 0.002774 -0.004335 35O 1dyz 0.001500 -0.000474 0.001038 0.000638 -0.002106 0.000326 35O 1dx2y2 -0.000625 -0.002880 0.000713 -0.006211 -0.000360 0.000175 35O 1dxy -0.005481 0.001055 -0.001271 -0.006714 -0.003915 -0.000025 35O 2dz2 0.010270 0.005478 -0.003371 -0.003465 0.035569 0.011241 35O 2dxz 0.005400 0.027295 -0.015371 -0.005088 0.000823 0.001033 35O 2dyz -0.007456 0.004153 -0.005315 0.009923 -0.037980 0.023680 35O 2dx2y2 0.016513 0.042996 -0.017493 0.018176 0.015431 0.001726 35O 2dxy 0.027040 0.032758 -0.034017 0.001269 -0.014955 0.015417 35O 1f0 -0.000875 -0.002699 0.000800 0.000899 -0.000004 -0.000172 35O 1f+1 -0.000149 -0.001730 -0.000070 -0.001004 0.000485 0.000934 35O 1f-1 0.001448 0.000512 -0.000780 0.002295 -0.000851 0.000439 35O 1f+2 -0.000809 -0.000750 -0.000948 -0.002188 -0.000735 -0.000091 35O 1f-2 0.000592 0.001033 -0.000065 0.001364 -0.001673 0.001373 35O 1f+3 0.000769 -0.001833 0.000749 -0.000691 -0.000491 0.001239 35O 1f-3 0.000001 -0.000116 0.002375 -0.002274 0.000729 -0.001179 234 235 236 237 238 239 0.81896 0.82031 0.82535 0.82845 0.83825 0.86764 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000238 0.001551 0.002787 -0.007027 0.002284 -0.002533 0Cu 2s -0.004288 -0.006465 -0.012031 0.027546 -0.005086 0.007781 0Cu 3s -0.004126 0.009719 0.016779 -0.047003 0.021853 -0.020617 0Cu 4s 0.047971 0.043781 0.084023 -0.171780 0.007571 -0.034665 0Cu 5s -0.318409 -0.405882 -0.384103 1.621318 -0.517464 0.012543 0Cu 6s -0.238851 -0.037200 -0.212582 -0.855084 0.105381 -1.072021 0Cu 1pz 0.008331 -0.004030 0.006550 0.001533 -0.001906 0.000079 0Cu 1px -0.007257 -0.004175 -0.007129 -0.003992 0.002467 -0.010079 0Cu 1py -0.000488 -0.003371 -0.003490 -0.007244 0.011081 -0.005673 0Cu 2pz -0.023340 0.011610 -0.018964 -0.003857 0.005618 0.001281 0Cu 2px 0.021813 0.012181 0.021208 0.010205 -0.007074 0.029783 0Cu 2py 0.002139 0.009936 0.010495 0.021296 -0.032623 0.016649 0Cu 3pz -0.025589 0.007482 -0.011552 -0.008012 0.001711 -0.018871 0Cu 3px -0.001326 0.005864 0.004971 0.018508 -0.004005 0.007626 0Cu 3py -0.007536 0.004161 0.001704 0.007929 -0.013289 0.005957 0Cu 1dz2 -0.006404 -0.050909 0.035011 -0.006781 0.017911 -0.012694 0Cu 1dxz 0.048843 0.035543 -0.019413 -0.012252 -0.003992 -0.032883 0Cu 1dyz 0.001569 0.005236 -0.012840 0.006765 0.021687 -0.004286 0Cu 1dx2y2 0.027577 0.006767 0.016127 -0.002637 -0.025638 -0.030174 0Cu 1dxy 0.006292 0.002509 0.019899 -0.008377 -0.061652 0.019682 0Cu 2dz2 -0.016134 -0.038669 0.032057 -0.000218 0.007572 -0.008126 0Cu 2dxz 0.055460 0.030168 -0.008954 -0.004234 -0.006336 -0.027468 0Cu 2dyz 0.007238 0.012715 -0.010431 0.005793 0.011449 -0.012845 0Cu 2dx2y2 0.029365 0.001201 0.008469 -0.010582 -0.014705 -0.035564 0Cu 2dxy 0.005022 0.005565 0.012089 -0.015610 -0.047388 0.017071 0Cu 3dz2 0.092806 0.136145 -0.178380 0.022535 -0.014242 0.070265 0Cu 3dxz -0.313421 -0.147893 -0.018155 0.036835 0.028202 0.114188 0Cu 3dyz -0.060635 -0.108286 0.030472 -0.006766 -0.009398 0.147395 0Cu 3dx2y2 -0.142689 0.028516 0.027784 0.022775 0.060183 0.188924 0Cu 3dxy -0.036914 -0.030475 -0.020475 0.081798 0.207149 -0.051238 0Cu 4pz 0.889088 0.056542 0.271515 0.112977 -0.198373 0.559262 0Cu 4px -0.021749 -0.124840 -0.403859 -0.375716 0.177102 -0.099576 0Cu 4py -0.048117 -0.215942 -0.098599 -0.317298 0.223451 -0.416500 0Cu 4dz2 -0.320879 0.947487 -0.577473 -0.331660 0.682002 -0.697055 0Cu 4dxz 0.101764 -0.203530 0.820965 -0.305430 -0.256030 0.572706 0Cu 4dyz -0.101666 1.963965 -1.574313 0.208362 -0.067735 -0.817789 0Cu 4dx2y2 1.048579 0.031852 -1.023819 0.223291 0.192081 0.316680 0Cu 4dxy 0.956055 0.204230 -0.783296 0.139654 0.805153 -0.647084 0Cu 1f0 -0.000489 0.001100 -0.001033 -0.000427 0.000114 -0.001354 0Cu 1f+1 -0.000498 0.000630 -0.000326 0.000084 0.000140 -0.000680 0Cu 1f-1 0.000592 0.000516 -0.000282 0.000137 0.000202 0.000229 0Cu 1f+2 -0.000340 0.000040 -0.000017 0.000972 0.000765 0.000144 0Cu 1f-2 -0.000246 -0.001889 0.001295 -0.000001 -0.000103 0.000162 0Cu 1f+3 0.000029 0.000234 -0.000149 0.001195 0.000771 0.000279 0Cu 1f-3 -0.000794 0.001627 -0.000493 0.000235 -0.001109 0.000208 1Cu 1s -0.000481 0.000981 0.000518 0.007691 0.002171 0.002557 1Cu 2s 0.005364 -0.004005 -0.002401 -0.030371 -0.004654 -0.007851 1Cu 3s 0.002710 0.006296 0.002846 0.051077 0.021083 0.020822 1Cu 4s -0.055738 0.027046 0.019260 0.191536 0.004995 0.034939 1Cu 5s 0.345479 -0.277676 0.170889 -1.681079 -0.515639 -0.034613 1Cu 6s 0.271454 -0.061903 -0.394509 0.754568 0.055005 1.075600 1Cu 1pz 0.008156 0.004884 -0.006340 0.000413 0.001697 0.000567 1Cu 1px -0.008525 0.003866 0.006284 -0.001328 -0.002221 -0.009974 1Cu 1py -0.001136 0.004419 0.005594 -0.005476 -0.010828 -0.005859 1Cu 2pz -0.022869 -0.014053 0.018268 -0.000674 -0.005043 -0.000224 1Cu 2px 0.025497 -0.011134 -0.018229 0.002411 0.006388 0.029443 1Cu 2py 0.004037 -0.012836 -0.016587 0.016053 0.031838 0.017187 1Cu 3pz -0.024663 -0.009707 0.011542 -0.005394 -0.001092 -0.018576 1Cu 3px 0.000653 -0.007138 -0.009203 0.015148 0.003362 0.007846 1Cu 3py -0.006624 -0.007763 -0.005038 0.006175 0.013459 0.006340 1Cu 1dz2 0.003067 -0.049397 0.030523 0.013488 0.018985 0.015085 1Cu 1dxz -0.054158 0.028461 -0.027897 0.008746 -0.003122 0.033681 1Cu 1dyz 0.001082 0.006242 -0.009194 -0.010109 0.021526 0.004636 1Cu 1dx2y2 -0.036132 0.005304 0.010379 0.008871 -0.023731 0.031361 1Cu 1dxy -0.005955 -0.002657 0.015290 0.013354 -0.062551 -0.019422 1Cu 2dz2 0.011185 -0.035927 0.030195 0.007544 0.008560 0.010170 1Cu 2dxz -0.060684 0.022641 -0.015664 0.003579 -0.005302 0.028123 1Cu 2dyz -0.006745 0.012728 -0.009373 -0.007818 0.011435 0.012526 1Cu 2dx2y2 -0.035787 -0.000947 0.000700 0.013464 -0.013229 0.036604 1Cu 2dxy -0.005193 -0.001111 0.005066 0.018199 -0.048629 -0.016904 1Cu 3dz2 -0.059164 0.125485 -0.155747 -0.068828 -0.018155 -0.079531 1Cu 3dxz 0.341046 -0.104969 0.025399 -0.050250 0.022581 -0.117208 1Cu 3dyz 0.071873 -0.098262 0.050518 0.007851 -0.009380 -0.143331 1Cu 3dx2y2 0.163043 0.036625 0.053383 -0.014322 0.053629 -0.194088 1Cu 3dxy 0.037958 0.009822 0.021466 -0.082419 0.213729 0.050467 1Cu 4pz 0.871795 0.056040 -0.220371 0.047484 0.186278 0.552855 1Cu 4px -0.094705 0.146029 0.447847 -0.218522 -0.170278 -0.106603 1Cu 4py -0.101325 0.306489 0.192745 -0.235103 -0.226497 -0.429843 1Cu 4dz2 0.313594 0.980501 -0.560648 0.233733 0.680564 0.629091 1Cu 4dxz -0.128974 -0.259358 0.735104 0.508772 -0.223777 -0.564489 1Cu 4dyz -0.008370 2.048748 -1.254626 -0.539117 -0.043119 0.640756 1Cu 4dx2y2 -0.911138 -0.010659 -1.064362 -0.575512 0.151648 -0.322838 1Cu 4dxy -0.872780 0.107884 -0.798747 -0.388670 0.810482 0.589194 1Cu 1f0 -0.000372 -0.001081 0.001036 -0.000218 -0.000124 -0.001285 1Cu 1f+1 -0.000436 -0.000638 0.000323 0.000095 -0.000133 -0.000705 1Cu 1f-1 0.000668 -0.000397 0.000220 0.000203 -0.000212 0.000286 1Cu 1f+2 -0.000251 -0.000124 -0.000353 0.000931 -0.000804 0.000163 1Cu 1f-2 -0.000488 0.001885 -0.001145 -0.000220 0.000085 0.000026 1Cu 1f+3 0.000090 -0.000286 -0.000264 0.001170 -0.000846 0.000272 1Cu 1f-3 -0.000628 -0.001811 0.000267 0.000241 0.001151 0.000296 2C 1s -0.004232 0.000592 -0.005101 0.000222 -0.000079 -0.000022 2C 2s -0.009830 -0.000354 -0.013680 0.000293 -0.001118 -0.000839 2C 3s -0.069258 0.021403 0.048569 0.024068 0.067167 0.026698 2C 4s 0.568992 -0.366357 -0.074879 -0.185591 -0.555319 -0.108958 2C 5s 3.514104 0.624318 5.003993 -0.199914 1.524446 -0.594103 2C 1pz 0.006714 -0.015662 0.015028 0.016483 0.023568 0.000332 2C 1px 0.006164 0.004621 0.019055 -0.041036 -0.056301 -0.009705 2C 1py 0.022233 0.000652 0.043750 -0.017852 0.007618 0.039305 2C 2pz 0.377317 -0.014103 -0.025214 0.003785 0.009872 -0.120849 2C 2px 0.065331 -0.147118 0.159504 -0.195522 -0.202318 -0.035729 2C 2py 0.176972 -0.038436 0.299420 -0.137996 -0.099779 0.163787 2C 3pz 0.811931 0.173184 1.122245 0.174944 0.304408 -0.164219 2C 3px -0.165053 -0.249653 0.690014 -0.808984 -0.164328 -0.519861 2C 3py 1.007361 -0.185980 0.568074 -0.209087 0.047686 0.150515 2C 1dz2 -0.000749 0.004336 0.004738 0.000242 0.000256 -0.001919 2C 1dxz 0.001068 0.000562 0.002255 -0.001175 0.001957 -0.000854 2C 1dyz 0.006412 -0.001156 -0.001174 -0.000975 -0.002794 0.000053 2C 1dx2y2 -0.004410 0.002142 0.003959 0.000700 0.001207 -0.001283 2C 1dxy 0.002085 0.000706 0.001067 -0.000261 0.001685 -0.001231 2C 2dz2 -0.098848 -0.083277 0.092682 0.076756 0.081370 0.179050 2C 2dxz -0.060163 0.000663 0.085027 -0.232926 -0.094989 0.092848 2C 2dyz 0.179728 0.047110 0.086071 -0.100494 -0.006673 -0.172043 2C 2dx2y2 -0.265791 -0.029250 0.156511 -0.186715 -0.250403 -0.159159 2C 2dxy -0.123648 0.116865 -0.165161 0.182396 0.241822 -0.131900 2C 1f0 0.004677 -0.005670 0.004175 -0.008153 -0.014234 0.003199 2C 1f+1 -0.000257 0.000184 -0.005172 0.005771 0.010508 -0.002981 2C 1f-1 0.012786 0.004201 -0.000039 -0.001122 0.001227 0.003694 2C 1f+2 -0.008191 -0.005925 -0.007554 0.001956 0.003903 0.010050 2C 1f-2 0.002870 -0.004796 0.002318 -0.003161 -0.004940 0.006294 2C 1f+3 -0.001350 -0.002685 0.006366 -0.003323 0.000616 0.003056 2C 1f-3 0.005300 0.005020 0.001691 0.000409 -0.005780 -0.010934 3C 1s -0.004409 -0.003899 0.000613 -0.000905 -0.002072 -0.000005 3C 2s -0.011787 -0.010076 -0.000170 -0.002185 -0.006858 -0.002843 3C 3s -0.030863 0.052267 0.038766 -0.011484 0.070540 0.161300 3C 4s 0.526401 -0.148760 -0.519277 0.010898 -0.326313 -1.035962 3C 5s 3.518074 3.865767 -0.268438 1.373754 3.557407 -1.036556 3C 1pz 0.060529 0.007396 0.005548 0.013767 0.032662 0.021204 3C 1px 0.009199 0.057742 -0.035078 -0.023218 0.015065 0.102533 3C 1py -0.020145 -0.014372 0.025886 0.002521 -0.039243 0.010922 3C 2pz 0.513250 -0.000423 -0.026207 0.092046 0.234655 0.002482 3C 2px 0.152075 0.277893 -0.124531 -0.133357 -0.157216 0.208416 3C 2py -0.195557 -0.012985 0.144514 -0.080623 -0.007731 0.393904 3C 3pz 0.348813 0.085178 -0.417950 0.554115 0.542709 0.089179 3C 3px 0.119373 0.590382 -0.039604 -0.837301 -0.104848 0.078603 3C 3py -1.053078 -0.914396 0.140143 -0.440155 -0.869560 0.708435 3C 1dz2 -0.002920 -0.002594 -0.005411 -0.000479 -0.003254 -0.000162 3C 1dxz 0.000369 -0.002464 -0.001836 0.000527 -0.001452 -0.002790 3C 1dyz -0.000935 0.001421 0.003766 -0.001117 0.000488 0.003443 3C 1dx2y2 -0.003334 -0.001850 -0.002007 -0.001379 -0.001525 0.002165 3C 1dxy -0.002196 0.000502 -0.001466 0.000496 0.000847 0.001397 3C 2dz2 -0.266953 0.119227 -0.044730 -0.060693 -0.190400 0.276716 3C 2dxz 0.015769 -0.275492 0.050704 0.184941 0.150895 -0.142024 3C 2dyz 0.171265 -0.054937 -0.061144 -0.145233 -0.010466 0.083767 3C 2dx2y2 -0.352813 -0.115798 0.129626 -0.007835 -0.075508 -0.398371 3C 2dxy -0.001023 -0.167662 0.071526 0.281749 -0.039679 -0.168675 3C 1f0 -0.012232 -0.006429 0.006097 0.002454 0.001171 -0.012581 3C 1f+1 -0.008715 0.004928 0.002361 -0.001015 -0.007000 -0.008846 3C 1f-1 0.005040 -0.001655 -0.007278 -0.003649 -0.007801 -0.001916 3C 1f+2 -0.014830 0.000480 0.002906 -0.001616 -0.000892 0.003358 3C 1f-2 0.002317 -0.005211 -0.003798 -0.000567 0.000725 0.003183 3C 1f+3 0.008064 -0.013726 0.004084 0.006418 0.005720 -0.023467 3C 1f-3 0.002657 -0.006851 0.004248 0.001104 -0.001707 -0.007239 4C 1s 0.014383 0.000438 0.002262 -0.004617 -0.003534 0.000467 4C 2s 0.033660 0.000987 0.004961 -0.010885 -0.007801 0.001492 4C 3s 0.008240 0.024106 -0.119498 -0.003393 -0.000360 -0.050032 4C 4s -0.201463 -0.290035 1.114758 0.287851 0.222983 0.566790 4C 5s -3.507582 -3.106675 0.195424 0.489780 -1.443015 0.322891 4C 1pz -0.025860 0.041736 0.017070 -0.002826 -0.013341 -0.038891 4C 1px 0.012259 -0.062815 0.029181 0.089303 0.064337 0.038469 4C 1py -0.042041 -0.046698 -0.035042 0.005818 -0.011330 0.013042 4C 2pz 0.021304 -0.039846 0.219983 -0.102755 0.196930 -0.085053 4C 2px 0.087201 -0.046422 0.121606 0.388794 -0.383318 0.503784 4C 2py 0.102621 -0.021628 0.188359 0.084050 0.038867 0.113302 4C 3pz 1.597565 -2.775275 3.126746 -0.734174 -0.213630 -0.339990 4C 3px 1.582547 0.593948 -0.279101 1.389419 -1.315839 0.842659 4C 3py 0.878919 -0.504904 2.934297 0.261254 -0.151255 -0.633597 4C 1dz2 0.014928 0.005092 0.001088 -0.001451 0.003430 -0.006405 4C 1dxz 0.010127 0.005927 -0.000320 0.000228 -0.009824 -0.000036 4C 1dyz 0.007120 0.002305 0.008192 -0.003985 -0.000485 0.003087 4C 1dx2y2 0.005799 0.000906 0.001464 0.001167 0.002641 0.002191 4C 1dxy 0.005474 0.005344 -0.000343 0.005132 -0.001785 0.002767 4C 2dz2 -0.127482 -0.176581 -0.394263 0.027717 0.111955 -0.027019 4C 2dxz -0.036874 -0.108752 -0.149062 -0.029339 -0.221499 0.201531 4C 2dyz -0.337416 0.002252 0.116745 0.003020 0.063780 -0.009429 4C 2dx2y2 -0.055622 -0.176442 0.134544 -0.117002 -0.201154 0.103565 4C 2dxy -0.158943 -0.002637 -0.054650 0.262058 0.099349 0.051548 4C 1f0 0.010104 0.006957 -0.012077 0.002731 0.001670 -0.005753 4C 1f+1 0.016676 0.004522 -0.011222 -0.004910 -0.003850 -0.005892 4C 1f-1 0.006382 -0.000278 -0.003802 -0.004922 -0.000827 -0.006651 4C 1f+2 -0.007807 -0.005717 0.010736 -0.000409 0.007244 -0.004776 4C 1f-2 0.000546 -0.006229 -0.000487 0.002495 -0.004618 0.005493 4C 1f+3 0.004543 0.001634 0.002856 0.000801 0.011199 -0.010459 4C 1f-3 0.007176 0.000903 -0.018026 -0.007327 0.007797 -0.007622 5C 1s 0.015829 -0.001525 -0.008027 0.003595 0.005827 -0.010610 5C 2s 0.035663 -0.003727 -0.018687 0.008831 0.013618 -0.024874 5C 3s -0.042352 -0.095815 0.039492 -0.000434 -0.098321 -0.131611 5C 4s -0.156735 1.117722 0.034021 -0.230518 0.602198 1.907216 5C 5s -1.263674 1.063249 -2.668143 -1.552921 -0.072219 2.591359 5C 1pz 0.035990 -0.010059 -0.030308 -0.051083 -0.029973 -0.011395 5C 1px 0.009435 -0.029997 0.031845 0.088097 -0.070192 -0.004527 5C 1py 0.082637 -0.026336 -0.059825 0.009797 0.021716 0.018141 5C 2pz 0.047551 0.078792 0.132685 -0.172724 0.086465 0.087015 5C 2px 0.193707 0.424032 -0.302785 0.580112 -0.042371 0.674332 5C 2py -0.050509 -0.182789 -0.039345 0.127307 -0.179235 -0.260336 5C 3pz 1.500771 2.248347 -0.513130 -0.566657 1.204652 -1.497486 5C 3px 1.739857 1.815699 -1.940587 2.294967 2.041406 0.997103 5C 3py -2.173829 -2.373456 3.189625 0.335334 -1.717142 1.755662 5C 1dz2 0.002320 -0.001777 -0.001687 -0.006255 -0.004516 -0.008560 5C 1dxz 0.010327 -0.000934 -0.004207 0.004980 0.003117 -0.006692 5C 1dyz -0.011677 -0.001631 -0.003117 0.002023 -0.005235 0.002318 5C 1dx2y2 -0.004729 0.007500 -0.003227 -0.000164 0.001098 0.015143 5C 1dxy -0.007858 -0.006211 0.005023 -0.006988 -0.002515 -0.004243 5C 2dz2 0.082093 0.118875 0.218826 -0.069083 -0.017597 -0.066508 5C 2dxz -0.089091 -0.199028 0.114167 0.279458 0.118603 -0.107896 5C 2dyz 0.253808 -0.096989 -0.163677 0.091254 -0.116664 -0.303172 5C 2dx2y2 0.261125 0.279528 0.089969 0.122354 0.155595 0.171431 5C 2dxy 0.176447 -0.181152 0.143031 0.084214 0.173039 -0.226630 5C 1f0 0.002964 0.001858 -0.005590 0.000140 -0.004734 -0.000488 5C 1f+1 0.003249 -0.020080 0.003381 -0.001358 -0.003099 -0.021177 5C 1f-1 -0.007739 -0.000735 -0.002249 0.004483 -0.002024 0.000680 5C 1f+2 -0.003199 0.000957 0.007450 0.001639 0.002737 0.006824 5C 1f-2 -0.007167 0.005286 0.005802 -0.011287 0.008314 0.011185 5C 1f+3 -0.000381 -0.011393 0.002397 -0.002752 -0.012157 -0.020240 5C 1f-3 0.002692 0.016151 -0.004198 -0.004884 0.003324 0.028700 6C 1s -0.013404 -0.001511 -0.007500 -0.006786 0.006477 0.010371 6C 2s -0.030046 -0.003555 -0.017156 -0.016266 0.015184 0.024288 6C 3s 0.037599 -0.087747 0.038006 0.011482 -0.098436 0.136806 6C 4s 0.041300 1.055544 -0.023246 0.297896 0.565750 -1.947613 6C 5s 1.523028 0.812735 -2.957893 0.739476 -0.182806 -2.740177 6C 1pz 0.033890 0.022727 0.048926 -0.038971 0.031006 -0.011482 6C 1px 0.008113 0.024318 -0.058179 0.077509 0.068739 -0.005111 6C 1py 0.065264 0.032743 0.058663 0.032756 -0.023677 0.017344 6C 2pz 0.065863 -0.051962 -0.061754 -0.204326 -0.079231 0.096610 6C 2px 0.247852 -0.465450 0.098556 0.605749 0.025186 0.661819 6C 2py -0.071123 0.159070 -0.008316 0.146234 0.169844 -0.267563 6C 3pz 1.544174 -2.050067 0.831335 -0.410590 -1.247976 -1.350538 6C 3px 1.789808 -1.980505 1.231116 2.643821 -2.099698 1.055543 6C 3py -1.871451 2.306172 -3.339181 -0.620980 1.774849 1.527756 6C 1dz2 -0.000942 -0.003283 -0.004034 0.005409 -0.004823 0.008275 6C 1dxz -0.009096 -0.001212 -0.003155 -0.006173 0.003119 0.006601 6C 1dyz 0.010859 -0.000525 -0.001205 -0.002588 -0.005201 -0.002101 6C 1dx2y2 0.003746 0.007162 -0.002461 0.000202 0.000681 -0.015237 6C 1dxy 0.008307 -0.006976 0.002460 0.007553 -0.003029 0.004045 6C 2dz2 -0.122298 0.114838 0.177670 0.137141 -0.008157 0.065858 6C 2dxz 0.082783 -0.171314 0.200949 -0.253017 0.115255 0.112541 6C 2dyz -0.218576 -0.085293 -0.140890 -0.148857 -0.103451 0.302078 6C 2dx2y2 -0.297189 0.261093 0.101493 -0.080038 0.156969 -0.176753 6C 2dxy -0.150999 -0.181865 0.143219 -0.063501 0.168645 0.217815 6C 1f0 0.002965 -0.001688 0.005582 0.001427 0.004482 -0.000919 6C 1f+1 0.000702 0.019931 -0.002380 -0.000896 0.003217 -0.021121 6C 1f-1 -0.007454 -0.000629 -0.000191 0.004672 0.001904 0.000450 6C 1f+2 -0.002516 -0.001219 -0.007999 -0.000537 -0.002743 0.006731 6C 1f-2 -0.006954 -0.004059 -0.002320 -0.012886 -0.007703 0.011762 6C 1f+3 -0.001316 0.010005 -0.001753 -0.002840 0.011505 -0.020789 6C 1f-3 0.002961 -0.014102 0.005529 -0.004617 -0.002640 0.029122 7C 1s -0.015636 -0.002755 -0.000706 0.004887 -0.003971 -0.000349 7C 2s -0.036505 -0.006384 -0.001998 0.011370 -0.008855 -0.001248 7C 3s 0.009194 0.029248 -0.111865 -0.034110 -0.000054 0.044134 7C 4s 0.128340 -0.279308 1.145783 0.058569 0.265070 -0.504357 7C 5s 3.643106 -2.442941 0.617211 -0.489673 -1.481840 -0.163435 7C 1pz -0.024643 -0.049397 -0.021464 -0.011574 0.011195 -0.037700 7C 1px 0.006420 0.058191 -0.049091 0.083881 -0.063497 0.038783 7C 1py -0.052724 0.043357 0.029359 0.018749 0.012554 0.012485 7C 2pz 0.034137 0.075051 -0.197705 -0.174575 -0.203102 -0.093297 7C 2px 0.072432 0.034601 -0.154354 0.352772 0.356684 0.482555 7C 2py 0.099639 0.048970 -0.178013 0.027599 -0.052054 0.100774 7C 3pz 1.744897 3.226292 -2.769411 -1.496369 0.223113 -0.602281 7C 3px 1.595287 -0.401043 0.365329 1.396144 1.321780 0.771629 7C 3py 1.193982 0.814747 -2.697152 -0.589592 0.154705 -0.803211 7C 1dz2 -0.015317 0.003100 0.000111 0.001719 0.003314 0.006152 7C 1dxz -0.010043 0.004613 -0.002576 -0.000407 -0.009705 0.000120 7C 1dyz -0.008882 -0.000480 0.005795 0.006705 -0.000533 -0.002817 7C 1dx2y2 -0.004451 0.000980 0.001159 -0.001050 0.003142 -0.002212 7C 1dxy -0.005879 0.004645 -0.000478 -0.004877 -0.001512 -0.002491 7C 2dz2 0.176982 -0.129282 -0.348374 -0.155910 0.107162 0.024869 7C 2dxz 0.073155 -0.084426 -0.146099 -0.035479 -0.209906 -0.201017 7C 2dyz 0.344067 0.064331 0.146784 0.033848 0.071368 0.003243 7C 2dx2y2 0.058222 -0.186621 0.102014 0.148015 -0.192827 -0.090132 7C 2dxy 0.146375 0.037109 0.028510 -0.254400 0.100674 -0.043332 7C 1f0 0.009603 -0.006937 0.011272 0.006190 -0.001585 -0.005260 7C 1f+1 0.014620 -0.002959 0.013589 -0.000158 0.003838 -0.005175 7C 1f-1 0.005775 0.001701 0.005013 -0.003437 0.000957 -0.006285 7C 1f+2 -0.007318 0.004629 -0.010989 -0.003659 -0.007360 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-0.027040 0.017396 -0.001947 0.003812 0.009290 33O 2dyz 0.010085 0.014220 -0.018971 0.003213 0.020962 0.017658 33O 2dx2y2 0.025516 -0.018908 -0.030122 -0.008892 -0.034565 -0.006758 33O 2dxy 0.006067 0.013754 -0.007775 0.017713 0.015302 0.006989 33O 1f0 0.000267 -0.000199 -0.000714 0.000283 0.000688 0.000571 33O 1f+1 -0.001355 -0.000582 0.003556 0.002395 0.001521 0.001091 33O 1f-1 -0.000517 0.001871 -0.000097 -0.001377 -0.000024 0.000442 33O 1f+2 -0.001762 0.000908 -0.001768 0.000483 -0.002269 -0.000564 33O 1f-2 -0.000657 -0.001726 -0.001084 -0.001736 0.000509 0.000304 33O 1f+3 -0.001473 -0.000049 0.000219 0.000428 -0.001375 -0.000269 33O 1f-3 0.001638 -0.001360 -0.000792 -0.000635 0.001392 0.000604 34O 1s 0.001592 -0.004984 0.005953 0.005262 -0.012929 0.011719 34O 2s 0.004158 -0.011538 0.013045 0.008824 -0.026905 0.025888 34O 3s -0.012096 0.013866 0.006387 0.054510 -0.036958 -0.001281 34O 4s -0.012256 0.192858 -0.296901 -0.542748 0.709194 -0.584227 34O 5s 0.769855 -1.920490 1.451143 2.262682 -2.422716 3.452587 34O 1pz -0.025372 -0.026721 -0.033961 0.011458 0.042882 -0.037361 34O 1px -0.041505 0.038969 -0.061467 0.008614 0.022818 -0.021893 34O 1py 0.012701 -0.027060 -0.022995 0.018678 -0.028853 0.063230 34O 2pz -0.034557 -0.066746 -0.124358 0.032563 0.111764 -0.162795 34O 2px -0.030259 -0.060056 -0.055738 0.090128 -0.056477 0.123031 34O 2py 0.017459 -0.081789 -0.135416 -0.002372 -0.047754 0.151131 34O 3pz 0.108950 0.175638 0.608690 -0.326789 -0.114398 0.698786 34O 3px 0.677927 -1.448264 0.871824 0.576522 -0.234877 1.775222 34O 3py -0.398282 0.550893 0.831947 -0.259676 0.322627 -1.118802 34O 1dz2 -0.000112 -0.004080 0.002864 0.003121 -0.000003 0.006826 34O 1dxz -0.001151 -0.000330 -0.006060 0.004059 -0.003305 -0.000033 34O 1dyz -0.002192 0.001231 0.000647 -0.001614 0.002430 0.000507 34O 1dx2y2 -0.002357 0.007139 -0.002526 -0.002442 -0.000332 -0.012025 34O 1dxy 0.003360 -0.001906 -0.005858 0.005737 -0.004816 0.002892 34O 2dz2 -0.026985 0.067086 0.021482 0.003269 0.003930 -0.025944 34O 2dxz 0.013000 0.007816 0.005119 0.006052 0.001882 -0.000118 34O 2dyz -0.026842 -0.001203 -0.018291 0.011180 -0.000337 0.002798 34O 2dx2y2 0.012072 -0.020099 0.042816 0.010918 -0.016731 0.063076 34O 2dxy -0.020206 0.005126 -0.006390 -0.006650 0.011133 -0.029204 34O 1f0 -0.000520 -0.000327 -0.001963 -0.000664 0.000058 -0.000560 34O 1f+1 -0.001355 0.002681 -0.002246 -0.000042 0.001164 -0.004139 34O 1f-1 0.000851 -0.000911 0.000550 -0.000332 -0.000664 0.000332 34O 1f+2 0.001380 0.000115 0.001772 -0.002624 0.002387 -0.002506 34O 1f-2 -0.000732 -0.000116 -0.001554 -0.000463 -0.000756 0.000882 34O 1f+3 -0.000377 0.001673 -0.002028 0.000357 0.000944 -0.003533 34O 1f-3 0.001022 -0.001725 -0.001151 0.001914 -0.003391 -0.000803 35O 1s -0.000124 -0.012318 0.004430 0.003831 0.006795 -0.002954 35O 2s 0.000470 -0.026179 0.009694 0.004954 0.015002 -0.006918 35O 3s -0.008020 -0.024912 0.013159 0.067865 0.001484 0.001210 35O 4s 0.046283 0.547419 -0.187452 -0.550205 -0.281479 0.052689 35O 5s 0.002308 -0.827890 -0.878490 1.704579 1.461624 0.431250 35O 1pz -0.034624 0.064419 0.011722 -0.002650 -0.017050 0.014884 35O 1px -0.058950 -0.042043 0.034637 0.031613 -0.004510 -0.013672 35O 1py 0.020436 0.008025 -0.008589 0.010442 -0.056766 -0.051413 35O 2pz -0.091276 0.198683 0.017464 0.029775 -0.019255 0.084028 35O 2px -0.165426 -0.137082 0.025862 0.090713 0.110798 0.018920 35O 2py 0.023446 -0.017187 -0.099495 0.056399 -0.136531 -0.052523 35O 3pz 0.528720 -0.909540 -0.115379 -0.070262 -0.025501 -0.274153 35O 3px 0.549502 0.970553 -1.325405 0.103984 -0.085898 0.785670 35O 3py 0.082189 0.469716 -0.128310 -0.198562 1.109763 0.717618 35O 1dz2 0.001455 0.000724 -0.002558 -0.000248 0.000087 0.003713 35O 1dxz -0.002796 0.006587 0.001570 -0.003753 -0.000433 0.001933 35O 1dyz 0.002157 0.002598 -0.000245 -0.002565 0.001898 -0.000771 35O 1dx2y2 -0.000334 -0.000153 0.006149 -0.005425 0.004167 -0.001008 35O 1dxy 0.001436 -0.003834 0.000962 -0.001229 -0.007033 -0.006155 35O 2dz2 0.016621 -0.018309 -0.023431 -0.004397 -0.015331 -0.017698 35O 2dxz 0.002424 -0.011780 -0.012468 0.003780 -0.011238 0.016802 35O 2dyz 0.027039 0.027432 0.009598 -0.025335 0.003291 0.006130 35O 2dx2y2 0.015327 -0.004131 -0.038554 -0.011385 0.011055 0.020005 35O 2dxy 0.007148 0.006771 -0.055469 -0.008643 0.016159 0.021078 35O 1f0 -0.001473 0.002419 0.000617 -0.000841 -0.000143 0.000556 35O 1f+1 0.000865 0.001658 0.000491 -0.001052 -0.000191 -0.001010 35O 1f-1 0.000122 -0.000585 0.000153 0.002372 -0.000611 0.000071 35O 1f+2 -0.000206 -0.002330 -0.001172 -0.000716 0.000484 -0.000805 35O 1f-2 0.001773 -0.001225 -0.000119 0.000509 0.000874 -0.000813 35O 1f+3 -0.000840 0.001091 0.002367 -0.000956 0.002195 0.000611 35O 1f-3 0.000896 -0.000284 0.000881 0.001545 -0.002423 -0.001493 240 241 242 243 244 245 0.87156 0.87783 0.87931 0.89352 0.89441 0.91042 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.003737 0.000324 0.002179 0.002222 -0.000126 0.000457 0Cu 2s -0.010957 -0.001907 -0.007147 -0.011011 -0.007452 -0.004061 0Cu 3s 0.031324 0.001098 0.016978 0.011002 -0.014347 -0.000778 0Cu 4s 0.044631 0.016087 0.036140 0.085503 0.098256 0.040560 0Cu 5s 0.030857 0.038207 -0.203739 -0.536973 -1.047126 -0.478318 0Cu 6s 1.731185 0.506696 1.007986 0.269208 0.364280 0.270619 0Cu 1pz -0.005211 -0.018651 0.001370 0.006074 0.002830 0.007820 0Cu 1px 0.014062 -0.004679 0.007415 -0.006445 -0.018832 -0.005691 0Cu 1py 0.005737 -0.001323 0.003309 0.005898 0.007554 0.007839 0Cu 2pz 0.016092 0.057586 -0.005228 -0.018783 -0.008408 -0.026428 0Cu 2px -0.040393 0.014671 -0.021429 0.019795 0.057569 0.016589 0Cu 2py -0.017036 0.004186 -0.011176 -0.017578 -0.024865 -0.023235 0Cu 3pz -0.005314 -0.009536 0.010803 0.004885 -0.002117 0.036569 0Cu 3px -0.025123 -0.004156 -0.012052 -0.002378 -0.004889 0.011242 0Cu 3py -0.006251 -0.002223 0.015844 -0.005402 0.023196 -0.013904 0Cu 1dz2 0.023213 0.030839 -0.034790 -0.028297 -0.019082 -0.022329 0Cu 1dxz -0.007479 -0.028354 0.008157 -0.018870 -0.042989 0.042775 0Cu 1dyz -0.011192 0.029445 0.000427 0.025133 -0.025741 0.041747 0Cu 1dx2y2 -0.002765 0.016131 -0.026987 -0.002818 0.043890 0.047622 0Cu 1dxy -0.012573 0.000887 0.030651 -0.015101 0.071271 0.003930 0Cu 2dz2 0.015913 0.018208 -0.030280 -0.020654 -0.009874 -0.010398 0Cu 2dxz -0.014643 -0.019498 0.006126 -0.017131 -0.021409 0.024182 0Cu 2dyz -0.014170 0.001417 0.006408 0.027619 -0.022789 0.021101 0Cu 2dx2y2 0.003549 0.009589 -0.018025 -0.001823 0.023325 0.028214 0Cu 2dxy -0.010432 -0.002121 0.033743 -0.018745 0.046127 0.002205 0Cu 3dz2 -0.049434 -0.051371 0.133001 0.077796 0.027000 0.031329 0Cu 3dxz 0.069586 0.078856 -0.024627 0.062189 0.056624 -0.095970 0Cu 3dyz 0.113302 0.105511 -0.068264 -0.137792 0.125585 -0.044325 0Cu 3dx2y2 -0.026873 -0.025420 0.074859 0.036006 -0.063984 -0.093185 0Cu 3dxy 0.061367 0.044547 -0.161558 0.100247 -0.168192 -0.007023 0Cu 4pz 0.350582 -0.158474 -0.319507 0.068840 -0.023709 -0.413970 0Cu 4px 0.639539 -0.027806 0.276713 -0.245598 -0.297770 -0.334278 0Cu 4py 0.311671 -0.169356 -0.517965 0.459493 -0.309345 0.654296 0Cu 4dz2 -0.684293 -0.532394 1.027071 0.958532 0.517784 -0.464161 0Cu 4dxz 0.722732 -0.460488 -0.271445 -0.299393 -0.409299 0.958089 0Cu 4dyz -1.260487 -3.476441 2.590959 1.567796 -0.105766 0.408977 0Cu 4dx2y2 -0.002016 -0.375180 0.509438 0.899318 0.182665 0.721537 0Cu 4dxy -0.346732 -2.031585 0.069079 2.080531 0.859941 0.437000 0Cu 1f0 -0.000501 -0.001069 0.000765 0.001179 0.000814 -0.000334 0Cu 1f+1 -0.000718 0.000361 -0.000153 -0.000501 0.000097 -0.000431 0Cu 1f-1 0.000221 -0.001839 0.000141 0.001796 -0.000160 0.001176 0Cu 1f+2 -0.000879 -0.000928 -0.000170 0.000592 -0.000264 -0.000953 0Cu 1f-2 0.000733 0.002104 -0.002196 -0.002309 0.000190 -0.000095 0Cu 1f+3 -0.000744 -0.000947 -0.000642 -0.000481 -0.000936 0.000465 0Cu 1f-3 -0.000838 -0.001198 0.002160 0.000687 0.000319 -0.000597 1Cu 1s -0.003769 -0.001309 -0.002041 -0.002043 0.000574 0.000357 1Cu 2s 0.011152 0.003610 0.006505 0.008317 -0.010444 -0.003500 1Cu 3s -0.031424 -0.011352 -0.016231 -0.013181 -0.010068 -0.001163 1Cu 4s -0.046440 -0.013092 -0.031429 -0.055536 0.119042 0.035802 1Cu 5s -0.031605 0.176017 0.146979 0.274617 -1.159306 -0.427250 1Cu 6s -1.750343 -0.175933 -1.067998 -0.194537 0.512177 0.299815 1Cu 1pz -0.007242 0.017425 -0.006914 0.005094 -0.003940 -0.005232 1Cu 1px 0.013308 0.008816 0.005517 -0.001002 0.019298 0.005757 1Cu 1py 0.005109 0.003757 0.002694 0.003708 -0.009143 -0.008227 1Cu 2pz 0.022357 -0.054238 0.020400 -0.015832 0.011948 0.018496 1Cu 2px -0.038103 -0.026458 -0.015585 0.003206 -0.059108 -0.016841 1Cu 2py -0.015106 -0.011953 -0.009028 -0.010394 0.029582 0.024379 1Cu 3pz -0.006204 0.013164 0.006192 0.005089 -0.000055 -0.036331 1Cu 3px -0.024998 -0.004232 -0.012503 -0.001668 0.006251 -0.010768 1Cu 3py -0.006404 0.007374 0.011822 -0.011904 -0.021653 0.014284 1Cu 1dz2 -0.025613 0.039312 0.017699 0.021661 -0.025971 -0.028156 1Cu 1dxz 0.011943 -0.029299 0.000908 0.007735 -0.045169 0.046078 1Cu 1dyz 0.008609 0.026556 -0.014716 -0.031744 -0.018036 0.040822 1Cu 1dx2y2 0.001245 0.025583 0.021285 0.013393 0.041794 0.046809 1Cu 1dxy 0.014773 -0.008217 -0.024121 0.034083 0.066222 0.002979 1Cu 2dz2 -0.017232 0.026890 0.019395 0.017047 -0.015297 -0.017243 1Cu 2dxz 0.017608 -0.019236 0.000491 0.011636 -0.023962 0.028132 1Cu 2dyz 0.014085 -0.001119 -0.007713 -0.032384 -0.014431 0.017781 1Cu 2dx2y2 -0.003869 0.014749 0.014683 0.007347 0.022503 0.027421 1Cu 2dxy 0.012714 -0.012768 -0.027158 0.030728 0.041164 0.000360 1Cu 3dz2 0.053970 -0.092009 -0.098936 -0.069624 0.048147 0.074628 1Cu 3dxz -0.080757 0.078202 -0.004030 -0.049766 0.065680 -0.114883 1Cu 3dyz -0.122607 0.120753 0.022665 0.159261 0.082268 -0.003135 1Cu 3dx2y2 0.023225 -0.047451 -0.065277 -0.047864 -0.055376 -0.087717 1Cu 3dxy -0.076561 0.091377 0.119512 -0.143412 -0.143647 0.010349 1Cu 4pz 0.317345 0.049879 -0.371448 0.078293 0.042975 0.491182 1Cu 4px 0.618344 0.202965 0.261470 -0.125481 0.333109 0.337342 1Cu 4py 0.269429 0.003806 -0.491792 0.531470 0.197783 -0.677923 1Cu 4dz2 0.707114 -0.863844 -0.715322 -0.778974 0.814219 -0.646434 1Cu 4dxz -0.676171 -0.344241 0.429852 0.227014 -0.522151 0.902688 1Cu 4dyz 1.623635 -4.217846 -0.921939 -1.568146 0.444668 -0.519202 1Cu 4dx2y2 0.076387 -0.615576 -0.319832 -0.892511 0.442989 0.554137 1Cu 4dxy 0.567158 -1.931571 0.780732 -1.771210 1.366633 0.090524 1Cu 1f0 -0.000611 0.001307 0.000222 0.000900 -0.001165 0.000526 1Cu 1f+1 -0.000666 -0.000481 0.000016 -0.000556 0.000035 0.000326 1Cu 1f-1 0.000020 0.001788 -0.000599 0.001765 -0.000302 -0.000993 1Cu 1f+2 -0.000950 0.000650 -0.000441 0.000610 0.000109 0.000910 1Cu 1f-2 0.000953 -0.002794 -0.001126 -0.002292 0.000531 -0.000352 1Cu 1f+3 -0.000820 0.000517 -0.000847 -0.000226 0.001053 -0.000359 1Cu 1f-3 -0.000969 0.001939 0.001425 0.000598 -0.000600 0.000950 2C 1s -0.000828 -0.004571 0.001260 0.000348 0.003419 0.000008 2C 2s -0.004264 -0.008638 0.005030 0.000371 0.010529 0.001039 2C 3s 0.110926 -0.048695 -0.131193 0.055163 -0.143372 -0.061874 2C 4s -0.637288 0.661558 0.724879 -0.416275 0.634326 0.396458 2C 5s -0.212768 3.544648 0.610188 -1.335857 -3.520855 0.002425 2C 1pz 0.023203 0.034865 0.017919 0.018374 -0.088444 -0.069963 2C 1px -0.065855 -0.014773 -0.057999 -0.092190 -0.079229 0.060269 2C 1py 0.050339 -0.003050 -0.082078 -0.009528 -0.035839 0.044703 2C 2pz -0.188294 0.327194 0.307132 -0.031705 -0.027201 -0.019133 2C 2px -0.279023 -0.021235 -0.093183 -0.297422 -0.228301 -0.005046 2C 2py 0.147713 0.064544 -0.249355 -0.055151 0.018373 0.226361 2C 3pz -0.424822 1.133956 0.455960 -0.319902 -0.873018 -0.103843 2C 3px -0.053791 0.061566 0.365493 -0.500533 -0.509888 0.125028 2C 3py 0.423744 0.429995 -0.206782 -0.219923 -0.552971 0.126938 2C 1dz2 -0.000050 -0.001237 0.000122 -0.002285 0.002117 0.003661 2C 1dxz -0.002638 0.002598 0.002382 0.004789 -0.001152 -0.001876 2C 1dyz -0.002227 0.000497 0.003586 -0.002252 0.001419 0.001080 2C 1dx2y2 -0.000603 -0.001191 -0.002081 0.001199 -0.003015 -0.000231 2C 1dxy -0.000034 0.000425 0.002483 0.004215 0.001991 -0.004079 2C 2dz2 0.127909 0.084336 -0.132895 0.184312 -0.137453 -0.153781 2C 2dxz 0.313318 -0.147745 -0.262113 -0.160703 -0.031960 0.325190 2C 2dyz -0.179462 0.022023 -0.094392 -0.080431 -0.422203 -0.103188 2C 2dx2y2 -0.323493 -0.032367 0.079751 -0.299185 -0.184178 -0.007195 2C 2dxy 0.093916 0.068706 0.356217 0.182027 0.097218 -0.131481 2C 1f0 -0.011047 0.002159 -0.005708 -0.011364 -0.006987 0.002321 2C 1f+1 0.005328 0.001797 0.009977 0.005173 -0.001505 -0.006418 2C 1f-1 0.004806 0.002303 0.003378 0.002671 0.004141 0.003519 2C 1f+2 0.013917 0.000443 0.000656 0.003919 0.014449 0.006522 2C 1f-2 0.002201 -0.001514 0.003705 -0.009720 0.011714 0.009734 2C 1f+3 0.003475 -0.002551 -0.015554 -0.000445 -0.016620 -0.001528 2C 1f-3 -0.017791 0.001989 0.011327 -0.003906 0.000388 -0.004550 3C 1s -0.000690 0.005168 -0.000493 -0.000678 0.001625 0.002432 3C 2s -0.002618 0.011045 -0.002004 -0.000139 0.005548 0.006335 3C 3s 0.048560 -0.005694 0.058589 -0.104741 -0.130817 -0.036553 3C 4s -0.248083 -0.353960 -0.237895 0.637539 0.762616 0.101856 3C 5s -0.251455 -4.345244 -0.817219 1.693053 -2.161032 -2.378634 3C 1pz 0.054949 -0.032273 0.055588 -0.073916 -0.027250 -0.000295 3C 1px -0.065357 0.062457 0.019543 0.039855 -0.050804 -0.029239 3C 1py -0.007910 0.060159 0.009924 0.007368 0.067447 0.053629 3C 2pz 0.213418 -0.149228 0.197395 -0.197018 0.045518 0.081869 3C 2px -0.242295 0.179953 0.035643 0.117199 0.019503 -0.279268 3C 2py 0.056339 0.308844 0.230597 -0.270099 0.025972 0.146612 3C 3pz -0.116873 -0.670146 0.263847 -0.277750 -0.299465 -0.178151 3C 3px 0.205698 0.013932 0.353870 0.269074 -0.337592 -0.556584 3C 3py 0.230386 1.294142 0.453932 -0.669759 0.485864 0.567048 3C 1dz2 -0.002711 0.001629 0.002143 0.000034 -0.002609 -0.001540 3C 1dxz -0.000067 -0.003406 0.001288 -0.001665 0.001309 -0.000390 3C 1dyz 0.002609 -0.001660 0.000127 -0.004037 -0.001419 -0.003576 3C 1dx2y2 0.001303 -0.000935 -0.000339 -0.003105 0.000339 -0.004020 3C 1dxy -0.000683 0.000637 0.003645 0.001979 -0.005751 0.007975 3C 2dz2 -0.177272 0.284740 0.041615 0.053705 0.075108 -0.178220 3C 2dxz 0.265493 -0.235763 0.218164 -0.299490 -0.159579 0.288974 3C 2dyz 0.048232 0.184630 0.304648 -0.076544 0.149313 0.247466 3C 2dx2y2 -0.021959 -0.053345 -0.222526 0.343115 0.082552 0.273800 3C 2dxy 0.037164 -0.154195 -0.116746 -0.224450 0.344778 0.007293 3C 1f0 0.004443 -0.008143 -0.005374 0.003866 0.001936 0.012788 3C 1f+1 -0.008892 0.007490 -0.017074 0.020559 0.016443 -0.001045 3C 1f-1 -0.006383 0.005139 0.007795 -0.000232 0.005835 0.000949 3C 1f+2 0.001203 -0.003533 -0.000752 -0.003205 -0.010058 0.001058 3C 1f-2 0.003200 -0.000421 0.009452 -0.010465 0.006079 0.005342 3C 1f+3 0.009159 -0.014967 0.000304 -0.000447 -0.001637 0.014169 3C 1f-3 0.003191 0.000377 0.007834 -0.003371 0.004549 0.013400 4C 1s -0.001418 0.000746 0.012230 -0.006212 0.001897 0.002497 4C 2s -0.002391 0.001833 0.029744 -0.014676 0.005287 0.006035 4C 3s -0.135725 -0.029214 0.082691 -0.038597 0.031697 0.034895 4C 4s 1.362416 0.436096 -1.898322 0.741889 -0.609836 -0.312811 4C 5s 0.881695 1.863127 -3.253329 1.616182 -0.365835 -0.694739 4C 1pz -0.025770 0.017629 0.008828 -0.005726 0.043693 0.023999 4C 1px -0.031258 0.026325 -0.019928 0.016204 -0.003762 -0.017249 4C 1py -0.026003 0.029210 -0.007522 -0.001589 0.030826 0.002337 4C 2pz 0.369300 0.326788 -0.195765 0.488886 -0.350005 -0.312543 4C 2px -0.407625 -0.433849 -0.850027 -0.864346 -0.106040 0.583843 4C 2py 0.065956 0.041404 -0.514174 0.004658 -0.214276 0.052966 4C 3pz -0.085453 4.831783 0.953096 -1.012488 -2.390398 0.105783 4C 3px -1.667811 0.854002 -1.646594 -1.269080 -0.381263 0.658469 4C 3py -1.250642 3.253752 0.009861 -0.795991 -1.703172 0.178302 4C 1dz2 0.001448 0.000899 0.007634 0.005018 -0.001252 -0.003526 4C 1dxz -0.012344 -0.005647 -0.003982 -0.010166 0.001823 0.009174 4C 1dyz 0.001077 -0.000366 0.001535 -0.003075 -0.006393 -0.001549 4C 1dx2y2 0.006456 -0.002768 -0.014671 0.005816 -0.005141 -0.003716 4C 1dxy 0.002210 -0.005347 -0.007707 -0.003392 -0.001494 0.001911 4C 2dz2 0.067168 0.115086 0.271718 0.147498 -0.041935 -0.232580 4C 2dxz -0.170969 -0.239917 -0.124894 -0.445014 -0.011291 0.268049 4C 2dyz 0.055356 -0.111341 -0.338559 0.171965 -0.233276 -0.108705 4C 2dx2y2 -0.042856 0.047694 -0.198071 -0.034659 -0.151864 -0.082776 4C 2dxy 0.193883 -0.080205 -0.191512 -0.123398 0.025763 0.090711 4C 1f0 -0.005113 -0.003703 0.014780 -0.006710 0.007209 0.003774 4C 1f+1 -0.023023 -0.007127 0.020722 -0.011685 0.004451 0.005396 4C 1f-1 -0.006538 0.007857 0.012546 0.008036 0.006229 -0.001642 4C 1f+2 0.010668 0.013569 -0.006326 0.025349 -0.012507 -0.019092 4C 1f-2 -0.005041 -0.002475 -0.006785 -0.012245 0.000480 0.007825 4C 1f+3 0.003775 0.010581 0.008266 0.020608 -0.000770 -0.011891 4C 1f-3 -0.005795 0.005381 0.034008 0.009137 0.008483 -0.006164 5C 1s -0.006652 0.001839 -0.000433 0.004885 0.006189 0.003065 5C 2s -0.016943 0.004881 0.000592 0.010601 0.015643 0.008934 5C 3s 0.008497 0.040034 -0.142670 0.118093 -0.085806 -0.106974 5C 4s 0.661789 -0.805781 1.298431 -1.277287 0.163667 0.276317 5C 5s 1.543664 -2.556714 1.329385 -1.704616 1.625344 0.981327 5C 1pz 0.014851 -0.011245 -0.000040 0.028381 -0.017774 -0.010425 5C 1px -0.031125 -0.018234 -0.041318 -0.023736 0.046630 -0.035376 5C 1py -0.021539 0.013392 0.024317 -0.035373 -0.021595 -0.010089 5C 2pz 0.473984 -0.322071 0.068622 -0.324929 -0.014060 -0.330994 5C 2px -0.978829 0.218479 0.085571 0.472472 -0.599740 0.630770 5C 2py -0.378621 0.360914 -0.169976 0.373915 0.114998 0.294442 5C 3pz 0.731309 -3.402779 -0.498196 0.852704 -0.080479 -1.171543 5C 3px -1.970114 -1.613799 -0.692598 1.931293 -0.463521 0.554260 5C 3py -0.104091 5.223369 -0.415555 -0.796308 0.308232 1.574240 5C 1dz2 -0.001327 -0.001431 -0.002867 0.000871 0.004173 -0.006153 5C 1dxz -0.004156 0.000646 -0.001946 0.007594 -0.003917 0.005247 5C 1dyz -0.004330 0.002780 -0.003245 0.006032 -0.000286 0.004840 5C 1dx2y2 -0.004108 -0.000960 0.010013 -0.004797 -0.005443 0.006236 5C 1dxy 0.013620 -0.004257 0.003995 -0.010627 0.004883 -0.000762 5C 2dz2 0.025731 0.107481 -0.181341 0.074456 0.172336 -0.199328 5C 2dxz 0.014984 0.038417 0.108879 0.072507 -0.172205 0.398973 5C 2dyz -0.285648 0.092995 -0.033103 0.296970 0.063810 0.092159 5C 2dx2y2 -0.026677 -0.034688 0.008451 0.124269 0.006059 0.271969 5C 2dxy 0.427801 -0.228692 -0.022405 -0.187055 0.323939 -0.117955 5C 1f0 -0.019525 0.013581 0.002052 0.013776 -0.013905 0.011143 5C 1f+1 0.011188 -0.000161 -0.004401 -0.005776 0.007268 -0.015412 5C 1f-1 -0.007504 0.001422 0.000027 0.005091 -0.003461 0.005094 5C 1f+2 0.006931 -0.000451 -0.001245 -0.008771 0.004328 -0.008028 5C 1f-2 0.024677 -0.015558 0.004556 -0.025770 0.011931 -0.015343 5C 1f+3 -0.000423 0.008002 -0.019972 0.007702 0.010459 -0.023040 5C 1f-3 0.003004 -0.007546 0.014271 -0.018729 0.002591 -0.000920 6C 1s 0.006305 0.002195 -0.000558 -0.003939 0.007903 0.003675 6C 2s 0.016125 0.005197 -0.003027 -0.008164 0.019599 0.010156 6C 3s -0.015213 0.088961 0.118562 -0.131503 -0.060635 -0.090648 6C 4s -0.561440 -1.283065 -0.887704 1.283643 -0.151686 0.132802 6C 5s -1.180875 -2.901554 -0.104167 2.048989 1.044105 0.759688 6C 1pz 0.014018 0.013148 -0.004968 0.030835 0.009995 0.009616 6C 1px -0.032449 -0.004975 -0.049029 -0.035465 -0.036762 0.035482 6C 1py -0.020508 -0.004610 0.032711 -0.026825 0.027347 0.014208 6C 2pz 0.438883 0.362683 -0.073767 -0.318002 0.109677 0.305679 6C 2px -0.953267 -0.251221 0.216107 0.644301 0.448444 -0.444371 6C 2py -0.343207 -0.430944 -0.014506 0.336702 -0.217975 -0.294422 6C 3pz 0.450025 3.016696 -1.833428 0.901275 -0.091709 0.958765 6C 3px -2.070322 1.059227 -1.161595 2.047083 -0.036129 -0.452685 6C 3py 0.340925 -4.995846 1.674933 -0.931717 -0.071394 -1.312847 6C 1dz2 0.001429 0.000073 0.003728 0.000204 0.004062 -0.003892 6C 1dxz 0.004014 0.001384 0.001281 -0.008625 -0.001700 0.005545 6C 1dyz 0.004052 0.004273 0.002030 -0.005870 0.001212 0.003591 6C 1dx2y2 0.004536 -0.004301 -0.009191 0.003211 -0.006199 0.004890 6C 1dxy -0.012804 -0.006461 -0.001550 0.011960 0.001961 0.000298 6C 2dz2 -0.043575 0.168455 0.136130 -0.034632 0.183032 -0.180710 6C 2dxz -0.009076 -0.015800 -0.130833 -0.119360 -0.136041 0.350121 6C 2dyz 0.268236 0.112937 -0.004486 -0.279934 0.151106 0.102972 6C 2dx2y2 0.031556 -0.035046 -0.000366 -0.135130 0.034709 0.214536 6C 2dxy -0.402175 -0.240265 0.130122 0.270754 0.259071 -0.052199 6C 1f0 -0.018115 -0.013037 0.008272 0.017214 0.009143 -0.008842 6C 1f+1 0.011183 -0.000477 -0.005010 -0.008029 -0.005696 0.010696 6C 1f-1 -0.007251 -0.001810 0.000743 0.005775 0.002082 -0.004056 6C 1f+2 0.006887 0.000112 -0.001426 -0.009694 -0.001597 0.006412 6C 1f-2 0.023033 0.017543 -0.002769 -0.028903 -0.004238 0.012504 6C 1f+3 0.000874 -0.015320 -0.016404 0.004758 -0.011559 0.017725 6C 1f-3 0.001989 0.012016 0.010071 -0.018542 0.002257 0.002166 7C 1s 0.001677 -0.004075 -0.011365 0.006360 0.001112 0.002347 7C 2s 0.003028 -0.010013 -0.027570 0.015212 0.003477 0.005019 7C 3s 0.139686 -0.045808 -0.067374 0.041842 0.026249 0.071616 7C 4s -1.440570 1.030483 1.556586 -0.841095 -0.520808 -0.496456 7C 5s -0.967616 2.934639 2.307500 -1.596215 -0.180471 -0.913825 7C 1pz -0.023233 -0.014114 0.012875 -0.016273 -0.042389 -0.030071 7C 1px -0.027780 -0.038532 -0.004725 0.018100 -0.000211 0.011806 7C 1py -0.022353 -0.034543 0.004255 -0.011176 -0.028305 -0.010303 7C 2pz 0.429531 -0.310062 -0.044881 0.561354 0.217184 0.367002 7C 2px -0.456794 -0.034271 -0.903165 -0.823176 0.396319 -0.719514 7C 2py 0.085775 -0.237576 -0.433874 0.049049 0.240697 -0.083975 7C 3pz 0.363434 -3.980214 2.991272 -0.416123 2.427391 -0.363411 7C 3px -1.576950 -1.669523 -1.079855 -1.131285 0.819823 -0.788763 7C 3py -0.927127 -3.073801 1.463348 -0.370168 1.770299 -0.490777 7C 1dz2 -0.001933 -0.002796 -0.007156 -0.005117 0.000618 -0.003098 7C 1dxz 0.013162 -0.002011 0.005527 0.010363 -0.001190 0.011415 7C 1dyz -0.000990 -0.001059 -0.001515 0.001678 -0.006883 -0.001241 7C 1dx2y2 -0.006725 0.002675 0.014411 -0.006951 -0.004396 -0.004773 7C 1dxy -0.001636 -0.001737 0.008759 0.003204 -0.003051 0.002347 7C 2dz2 -0.074130 -0.019461 -0.301551 -0.158462 0.018033 -0.298721 7C 2dxz 0.202297 -0.132764 0.196427 0.423022 -0.136775 0.313266 7C 2dyz -0.052868 0.021429 0.350595 -0.231103 -0.203094 -0.142823 7C 2dx2y2 0.031961 0.127589 0.158568 0.001841 -0.169251 -0.081481 7C 2dxy -0.187761 -0.005910 0.197189 0.141687 -0.029529 0.125172 7C 1f0 -0.005411 0.008689 0.011948 -0.008189 -0.006301 -0.006747 7C 1f+1 -0.024463 0.012394 0.016682 -0.011816 -0.003011 -0.007606 7C 1f-1 -0.005523 -0.002203 0.014126 0.006658 -0.009289 0.001999 7C 1f+2 0.012599 -0.012711 -0.000359 0.027565 0.005493 0.024885 7C 1f-2 -0.005637 -0.001527 -0.006347 -0.011891 0.003306 -0.009109 7C 1f+3 0.005134 -0.005053 0.011393 0.020145 -0.005395 0.014865 7C 1f-3 -0.006069 0.008695 0.032660 0.007706 -0.013031 0.008328 8C 1s 0.000272 0.005077 -0.001579 0.001194 0.001405 0.002252 8C 2s 0.001769 0.011344 -0.002321 0.001814 0.005352 0.005918 8C 3s -0.046766 -0.030833 -0.060423 0.069078 -0.154492 -0.044763 8C 4s 0.276725 -0.222404 0.416303 -0.438697 0.913143 0.171788 8C 5s 0.497834 -3.733894 2.295791 -2.282389 -1.679546 -2.097325 8C 1pz 0.049604 0.056191 0.040672 -0.062534 0.041507 0.006240 8C 1px -0.057919 -0.056771 0.045965 0.057845 0.037137 0.029849 8C 1py -0.004409 -0.053403 0.028557 -0.008096 -0.069667 -0.048836 8C 2pz 0.191536 0.236015 0.129356 -0.183767 -0.013275 -0.063117 8C 2px -0.217987 -0.178545 0.094937 0.133966 -0.053484 0.273322 8C 2py 0.074960 -0.200095 0.340426 -0.265940 0.030203 -0.111125 8C 3pz -0.168593 0.712775 0.022402 -0.181588 0.335524 0.220113 8C 3px 0.218633 0.148728 0.321707 0.385420 0.240079 0.491976 8C 3py 0.312570 -1.016762 0.896662 -0.783825 -0.313722 -0.470031 8C 1dz2 0.002521 0.000871 -0.002759 -0.000610 -0.002294 -0.001527 8C 1dxz 0.000391 -0.003679 0.000343 0.002134 0.000913 -0.000321 8C 1dyz -0.002388 -0.001682 0.000540 0.003541 -0.002564 -0.003452 8C 1dx2y2 -0.001256 -0.000735 0.000806 0.003354 -0.000664 -0.003473 8C 1dxy 0.000716 -0.000928 -0.003988 -0.003430 -0.004807 0.006718 8C 2dz2 0.142218 0.265446 -0.145040 -0.039970 0.090430 -0.172233 8C 2dxz -0.231126 -0.339828 -0.112677 0.252747 -0.213482 0.225637 8C 2dyz -0.059822 0.041463 -0.350087 0.104160 0.154397 0.237638 8C 2dx2y2 0.028364 0.036115 0.234767 -0.295837 0.154764 0.272274 8C 2dxy -0.018315 -0.092029 0.189612 0.315134 0.272006 0.019812 8C 1f0 0.003192 0.005719 -0.008595 0.002642 -0.002852 -0.011758 8C 1f+1 -0.007584 -0.014515 -0.013658 0.015249 -0.020001 -0.001155 8C 1f-1 -0.005970 -0.002369 0.008937 -0.001471 -0.006614 -0.001634 8C 1f+2 0.000612 0.002924 -0.001586 -0.001009 0.011327 0.000534 8C 1f-2 0.002877 0.004304 0.008166 -0.011622 -0.003649 -0.005558 8C 1f+3 0.007417 0.015469 -0.005692 -0.000569 0.001765 -0.012383 8C 1f-3 0.002960 0.003519 0.007194 -0.004404 -0.004450 -0.011484 9C 1s 0.001368 -0.004481 0.000877 0.000365 0.003330 -0.000498 9C 2s 0.005372 -0.009223 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1f0 0.000963 0.001171 0.001312 0.000967 -0.000441 -0.001647 34O 1f+1 0.002687 -0.000331 -0.001519 -0.000749 -0.001940 0.001070 34O 1f-1 -0.000341 -0.000060 0.000685 0.001687 0.000371 0.000215 34O 1f+2 -0.000697 0.000115 -0.000520 0.002214 0.000179 -0.000032 34O 1f-2 -0.000215 -0.001356 0.001135 0.000635 0.000636 -0.002149 34O 1f+3 0.002912 -0.000026 -0.002790 -0.000904 -0.002953 0.001296 34O 1f-3 -0.000263 0.001436 0.000257 0.001881 0.000747 -0.004422 35O 1s -0.006949 0.002480 -0.007849 -0.005138 0.007363 -0.009052 35O 2s -0.012347 0.006677 -0.018221 -0.011912 0.014612 -0.021489 35O 3s -0.064151 -0.021083 0.025073 0.010313 0.032025 0.024144 35O 4s 0.610137 0.111672 0.280527 0.154442 -0.524901 0.236499 35O 5s -1.914513 -1.352770 -2.377779 -0.671867 2.431457 -0.986301 35O 1pz 0.018926 -0.013364 0.047780 0.000021 -0.013756 -0.032146 35O 1px -0.057237 0.026668 0.036235 0.023704 0.000447 0.028675 35O 1py -0.014343 -0.004137 0.031655 0.042619 -0.040464 0.025348 35O 2pz 0.070875 -0.053850 0.085160 -0.048311 0.003412 -0.092843 35O 2px -0.154115 0.058506 -0.122626 -0.049103 0.109633 -0.021059 35O 2py -0.009757 -0.039538 0.016135 0.052467 -0.089578 0.028487 35O 3pz -0.113953 0.095340 -0.698979 0.314375 -0.347351 0.175989 35O 3px 0.803699 -1.358978 -1.941013 -0.447312 0.798984 -0.942587 35O 3py -0.032005 -0.290553 -1.381123 -0.582151 0.890784 -0.326928 35O 1dz2 -0.000053 -0.003328 -0.008695 -0.001912 0.004455 -0.007247 35O 1dxz 0.001017 -0.000323 -0.000684 0.001574 0.003891 -0.001310 35O 1dyz -0.000086 0.000788 0.001483 -0.000865 0.001706 0.000604 35O 1dx2y2 -0.005536 0.002658 0.009416 0.002144 -0.003040 0.003308 35O 1dxy 0.003076 0.002947 0.011847 0.005655 -0.006203 0.002959 35O 2dz2 -0.003689 0.012676 0.049249 0.035313 -0.047261 0.039228 35O 2dxz 0.010818 0.009027 -0.032647 0.003579 0.011145 0.002065 35O 2dyz 0.008437 -0.015393 0.009256 0.010322 0.002616 -0.028422 35O 2dx2y2 0.009274 -0.025430 -0.041194 -0.002879 0.017314 -0.014042 35O 2dxy 0.029658 -0.008181 -0.055052 -0.017878 0.012930 0.005285 35O 1f0 -0.000243 -0.001020 -0.000969 0.000618 0.001844 -0.000066 35O 1f+1 -0.000833 -0.001046 0.002923 0.000150 -0.002463 -0.001087 35O 1f-1 -0.001236 -0.000958 0.000901 0.001466 -0.000004 0.002025 35O 1f+2 0.000607 0.001416 -0.001269 -0.001632 -0.000202 -0.001567 35O 1f-2 -0.000540 -0.000300 0.001171 -0.000990 -0.000217 -0.001131 35O 1f+3 -0.002307 -0.000123 0.001651 -0.000566 -0.000632 -0.000658 35O 1f-3 0.000308 -0.000087 0.004753 0.001329 -0.003113 0.000255 246 247 248 249 250 251 0.91295 0.91576 0.92192 0.93728 0.95406 0.95529 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.001240 0.000455 -0.002981 0.000075 -0.000007 -0.004373 0Cu 2s -0.003793 -0.001980 0.013142 -0.003044 -0.001227 0.005062 0Cu 3s 0.010135 0.002725 -0.017555 -0.004183 -0.002175 -0.049989 0Cu 4s 0.018372 0.014187 -0.095607 0.037088 0.016165 0.041308 0Cu 5s -0.027272 -0.066105 0.863819 -0.888549 -0.387785 -2.455648 0Cu 6s -0.530497 -0.027452 -0.106371 0.110580 0.019782 0.137271 0Cu 1pz -0.010591 0.012945 -0.010681 -0.005530 0.005361 0.001935 0Cu 1px -0.005670 0.003379 0.007224 -0.006878 -0.000671 0.003161 0Cu 1py 0.003565 -0.003119 -0.000127 0.006950 0.004279 0.003628 0Cu 2pz 0.031764 -0.039270 0.032045 0.016706 -0.015209 -0.006950 0Cu 2px 0.016781 -0.010271 -0.020543 0.022084 0.002834 -0.007643 0Cu 2py -0.012568 0.009353 -0.001085 -0.021862 -0.013732 -0.011306 0Cu 3pz 0.012741 -0.004759 0.010519 0.005667 -0.018973 0.012591 0Cu 3px 0.007783 -0.001297 -0.017406 -0.012315 -0.011700 -0.029183 0Cu 3py 0.023586 0.002135 0.023449 0.005339 0.009309 -0.000358 0Cu 1dz2 -0.000456 0.037494 0.019693 -0.043969 -0.027332 -0.052716 0Cu 1dxz 0.010579 -0.021058 0.030990 -0.020212 0.001633 -0.082359 0Cu 1dyz 0.020003 -0.001683 0.003354 -0.101285 0.008290 -0.001016 0Cu 1dx2y2 0.003517 0.002032 -0.057395 0.008592 0.007614 0.117788 0Cu 1dxy 0.052626 0.004097 0.016627 -0.011222 0.008313 0.067174 0Cu 2dz2 0.000945 0.040156 0.009640 -0.016426 -0.023622 -0.026892 0Cu 2dxz 0.007051 -0.022807 0.013069 -0.013096 0.006064 -0.040227 0Cu 2dyz 0.004028 0.011630 0.001787 -0.054884 0.004702 0.001341 0Cu 2dx2y2 -0.002386 0.002826 -0.030716 0.001121 0.003377 0.056984 0Cu 2dxy 0.025254 0.008290 0.008731 -0.001709 0.002603 0.042009 0Cu 3dz2 -0.005567 -0.238406 -0.020057 -0.004239 0.135817 0.137026 0Cu 3dxz -0.030689 0.106993 -0.005683 0.067550 -0.056377 0.187014 0Cu 3dyz 0.052611 -0.180071 -0.002798 0.106925 -0.008219 0.010713 0Cu 3dx2y2 0.046186 -0.026683 0.081640 -0.007427 -0.013470 -0.263951 0Cu 3dxy -0.052913 -0.078705 -0.031985 -0.050860 0.001094 -0.197882 0Cu 4pz -0.671108 0.624994 -0.575807 -0.302432 0.947423 -0.295450 0Cu 4px -0.390076 0.169319 0.435134 0.089558 0.397816 1.051615 0Cu 4py -0.274564 -0.196299 -0.466997 0.184919 -0.054541 0.264630 0Cu 4dz2 -0.103897 0.806784 -0.486708 -0.978264 -0.280169 -1.155801 0Cu 4dxz 0.257960 0.340780 -0.203841 0.036041 0.262061 -1.764528 0Cu 4dyz -1.383794 4.598876 -1.119150 -2.501912 0.028850 0.201911 0Cu 4dx2y2 -0.794916 0.768554 -0.330055 0.490915 0.425893 2.460168 0Cu 4dxy 0.380280 1.648459 0.003578 -0.348041 0.059325 0.768753 0Cu 1f0 0.000383 0.000834 0.000047 -0.000830 -0.000242 -0.000632 0Cu 1f+1 0.000695 -0.000634 0.000628 0.000191 -0.000250 0.000238 0Cu 1f-1 0.000359 0.000881 0.000306 -0.000259 0.000156 0.000185 0Cu 1f+2 0.000451 -0.000228 0.000811 0.000052 0.000371 0.000732 0Cu 1f-2 0.001182 -0.002077 0.001106 0.001867 0.000616 -0.000098 0Cu 1f+3 0.000269 0.000578 0.000557 0.000068 -0.000251 0.000960 0Cu 1f-3 -0.000643 0.001754 -0.000230 -0.000772 -0.000249 0.000846 1Cu 1s 0.001249 -0.000446 -0.003026 0.000034 -0.000787 -0.004318 1Cu 2s -0.003964 0.002517 0.013391 -0.002876 0.002124 0.004948 1Cu 3s 0.009958 -0.001683 -0.017739 -0.004447 -0.006938 -0.049449 1Cu 4s 0.020419 -0.021206 -0.097774 0.036003 -0.008341 0.041353 1Cu 5s -0.062669 0.211118 0.902795 -0.901844 -0.056850 -2.455312 1Cu 6s -0.591489 -0.068151 -0.067547 0.062152 -0.003689 0.200391 1Cu 1pz 0.009621 0.014242 0.011039 0.005306 0.005103 -0.002811 1Cu 1px 0.006183 0.002378 -0.007650 0.007284 -0.001325 -0.003375 1Cu 1py -0.003455 -0.001344 -0.000086 -0.006814 0.003556 -0.004048 1Cu 2pz -0.028885 -0.043761 -0.033158 -0.016077 -0.014097 0.009475 1Cu 2px -0.018299 -0.007256 0.021790 -0.023257 0.004539 0.008201 1Cu 2py 0.012175 0.004070 0.001718 0.021452 -0.011432 0.012847 1Cu 3pz -0.011671 0.002719 -0.010161 -0.004992 -0.023408 -0.010037 1Cu 3px -0.008174 -0.000463 0.018028 0.011600 -0.007392 0.030639 1Cu 3py -0.022859 -0.000701 -0.023236 -0.005518 0.008585 -0.003541 1Cu 1dz2 0.000120 -0.033752 0.020535 -0.045606 0.015213 -0.057742 1Cu 1dxz 0.008212 0.012172 0.031328 -0.020966 -0.014311 -0.080731 1Cu 1dyz 0.021197 -0.004902 0.002476 -0.099935 -0.009397 0.001424 1Cu 1dx2y2 0.003133 -0.011714 -0.057105 0.006821 0.014580 0.116320 1Cu 1dxy 0.051782 -0.005090 0.016386 -0.011644 0.004628 0.065828 1Cu 2dz2 0.001978 -0.038555 0.009935 -0.017718 0.017202 -0.032138 1Cu 2dxz 0.004814 0.017447 0.013479 -0.013764 -0.012005 -0.038783 1Cu 2dyz 0.005792 -0.014902 0.000555 -0.053783 -0.005300 0.002339 1Cu 2dx2y2 -0.002902 -0.008862 -0.030433 -0.000180 0.007323 0.056528 1Cu 2dxy 0.024573 -0.009562 0.008362 -0.002042 0.005395 0.039944 1Cu 3dz2 -0.012788 0.233147 -0.018883 0.001393 -0.105402 0.169014 1Cu 3dxz -0.021365 -0.086408 -0.007389 0.070473 0.085034 0.177479 1Cu 3dyz 0.038659 0.185846 0.007503 0.100796 0.013394 0.011097 1Cu 3dx2y2 0.049703 0.050906 0.079073 -0.001615 -0.035299 -0.264364 1Cu 3dxy -0.051590 0.086649 -0.029171 -0.049969 -0.038737 -0.182690 1Cu 4pz 0.604285 0.532800 0.570351 0.275620 1.054055 0.149467 1Cu 4px 0.395709 0.144289 -0.450024 -0.082818 0.223294 -1.120369 1Cu 4py 0.249947 -0.061978 0.453668 -0.174726 -0.081711 -0.150963 1Cu 4dz2 -0.074609 -0.636482 -0.529855 -0.966310 0.020644 -1.184039 1Cu 4dxz 0.317743 -0.451253 -0.202293 0.073705 -0.538126 -1.699412 1Cu 4dyz -1.213353 -4.554246 -1.230267 -2.535936 -0.080511 0.132127 1Cu 4dx2y2 -0.752579 -0.963985 -0.334262 0.462822 0.018362 2.489734 1Cu 4dxy 0.500055 -1.659195 -0.036568 -0.352487 0.053363 0.690927 1Cu 1f0 -0.000403 0.000693 -0.000023 0.000849 -0.000076 0.000698 1Cu 1f+1 -0.000651 -0.000715 -0.000641 -0.000186 -0.000287 -0.000180 1Cu 1f-1 -0.000476 0.001042 -0.000275 0.000232 0.000080 -0.000198 1Cu 1f+2 -0.000482 -0.000457 -0.000812 -0.000044 0.000302 -0.000688 1Cu 1f-2 -0.001063 -0.002007 -0.001167 -0.001879 0.000548 -0.000097 1Cu 1f+3 -0.000306 0.000654 -0.000544 -0.000028 -0.000433 -0.000795 1Cu 1f-3 0.000615 0.001682 0.000287 0.000831 -0.000334 -0.000787 2C 1s -0.002257 0.001956 -0.004062 -0.000087 -0.004276 -0.001156 2C 2s -0.005754 0.003810 -0.009395 -0.000977 -0.011155 -0.002000 2C 3s 0.027969 0.089928 0.018414 0.103038 0.060899 -0.058855 2C 4s -0.081556 -0.596520 0.211793 -0.561712 -0.275486 0.363024 2C 5s 2.110455 -2.972893 3.016846 -2.692020 0.207834 0.573714 2C 1pz 0.071223 -0.012106 0.009369 -0.001545 0.154070 0.006932 2C 1px 0.032626 0.003190 -0.033179 0.044824 0.068314 -0.006981 2C 1py -0.045037 0.027408 0.077615 -0.067340 -0.045480 0.030917 2C 2pz 0.334533 -0.332581 0.061682 -0.072728 0.671416 0.192333 2C 2px -0.030958 -0.066474 -0.247459 0.100056 0.197910 0.034172 2C 2py -0.269322 0.006958 0.352307 -0.515096 -0.209137 0.262649 2C 3pz 0.739423 -0.951792 0.860468 -0.667468 0.251246 0.079879 2C 3px -0.083525 0.085804 -0.084440 -0.130684 0.138080 0.026104 2C 3py 0.096421 0.044941 0.631775 -0.526999 -0.130299 0.265177 2C 1dz2 0.000783 -0.005325 0.006723 -0.003206 -0.009036 0.000653 2C 1dxz -0.007562 0.005303 -0.001640 -0.006241 -0.008354 0.002794 2C 1dyz -0.000417 -0.000468 -0.003093 0.001284 0.002448 -0.000906 2C 1dx2y2 -0.003232 0.000352 -0.000411 0.002331 -0.000621 0.000182 2C 1dxy -0.001533 0.000098 -0.001293 0.001073 0.001670 0.000067 2C 2dz2 -0.041252 0.113306 0.073899 -0.180398 0.298389 0.132755 2C 2dxz -0.035353 0.119543 0.307731 -0.216245 -0.056662 0.091849 2C 2dyz 0.223034 -0.000819 -0.148543 0.198108 0.768575 0.087144 2C 2dx2y2 0.086049 -0.023408 -0.325587 0.294755 0.235912 -0.090875 2C 2dxy 0.498655 -0.357764 0.040087 0.262889 0.538186 -0.075221 2C 1f0 -0.010403 0.013940 -0.006832 -0.005588 -0.001202 0.003124 2C 1f+1 0.020846 -0.015983 -0.001129 0.011871 0.031652 -0.000887 2C 1f-1 0.001987 -0.005288 0.007851 -0.020229 0.008694 0.012240 2C 1f+2 -0.007652 0.005956 0.011936 -0.008232 -0.026899 -0.003926 2C 1f-2 -0.005806 -0.009385 0.004036 -0.013529 -0.017947 0.003827 2C 1f+3 -0.000991 0.009815 0.001528 -0.001131 0.014593 0.003706 2C 1f-3 0.003457 -0.007549 -0.014618 0.011113 0.006211 -0.002137 3C 1s 0.001689 -0.000081 -0.001106 0.000959 -0.006188 -0.000485 3C 2s 0.002126 -0.000807 -0.002758 0.003113 -0.016581 -0.000081 3C 3s 0.073318 0.072844 0.036322 -0.137474 0.095052 0.008454 3C 4s -0.595570 -0.491670 -0.142903 0.708207 -0.291177 -0.108028 3C 5s -1.519649 -1.286492 0.487085 1.872161 1.040350 -1.995125 3C 1pz -0.032014 0.030522 0.117427 0.039064 0.024788 0.022772 3C 1px -0.091115 -0.006659 0.002901 0.014313 0.025909 0.028302 3C 1py -0.057990 -0.001042 0.039195 0.027223 -0.078825 -0.000826 3C 2pz -0.355437 0.072532 0.404571 0.398239 0.080491 0.118068 3C 2px -0.256924 -0.044054 0.206635 0.171124 0.135293 0.096954 3C 2py -0.020639 0.110130 0.259319 -0.086050 -0.331420 -0.091224 3C 3pz -0.266499 0.154710 0.365978 0.299675 -0.158286 0.000757 3C 3px -0.430301 -0.377392 0.238639 0.067859 0.187043 0.042370 3C 3py 0.307762 0.405362 0.050236 -0.448469 -0.592782 0.676661 3C 1dz2 0.000359 -0.001353 -0.002816 0.000203 -0.005521 0.001533 3C 1dxz 0.001967 -0.000871 0.000989 0.001561 -0.004004 -0.001298 3C 1dyz -0.000692 0.000576 0.005000 0.000104 0.002397 0.002104 3C 1dx2y2 0.005618 -0.002193 -0.002049 -0.006256 -0.000284 0.001301 3C 1dxy -0.000722 0.005534 -0.002710 -0.000312 -0.000757 0.002022 3C 2dz2 -0.222751 -0.076052 0.265218 0.094342 -0.177063 0.027113 3C 2dxz -0.103179 0.317121 0.218653 0.122624 -0.083918 0.110953 3C 2dyz -0.346103 -0.073331 0.250810 0.254990 -0.463691 -0.124109 3C 2dx2y2 0.193128 -0.033069 -0.519818 -0.212966 -0.183491 -0.229100 3C 2dxy 0.202719 -0.053848 0.099994 0.030341 -0.231115 -0.188299 3C 1f0 0.010721 0.005800 -0.016189 -0.015080 -0.005471 -0.007178 3C 1f+1 0.006767 -0.013496 -0.018525 -0.001789 -0.005734 -0.010340 3C 1f-1 -0.009174 -0.007188 0.005220 0.007477 -0.012679 -0.003876 3C 1f+2 0.009161 0.009204 -0.006548 -0.020091 0.006209 0.002155 3C 1f-2 -0.007339 -0.005175 0.012500 0.002164 -0.017877 -0.004826 3C 1f+3 0.004459 0.008759 -0.012438 0.005103 0.001850 -0.001817 3C 1f-3 -0.009788 0.006625 0.007169 0.007760 -0.016488 -0.003637 4C 1s -0.009573 -0.001399 0.010170 0.000175 -0.002946 0.003682 4C 2s -0.025197 -0.000468 0.025568 0.002595 -0.012760 0.005202 4C 3s 0.107766 -0.193974 -0.074824 -0.273053 0.209680 0.143251 4C 4s 0.154385 1.212556 0.135351 1.531333 -0.762890 -0.598351 4C 5s 0.682634 1.832970 -0.900444 6.106851 2.531129 0.936920 4C 1pz 0.016274 -0.038988 0.002107 -0.023399 -0.020950 0.004753 4C 1px -0.019548 -0.026972 -0.003535 0.006346 -0.023214 -0.005199 4C 1py 0.036512 -0.039468 -0.047927 -0.022274 0.012735 -0.013288 4C 2pz 0.075244 0.419858 -0.054743 0.038485 0.680695 0.181987 4C 2px 0.627426 -0.737875 0.402215 0.288358 0.235210 -0.079976 4C 2py 0.304972 -0.074482 0.105790 0.203218 0.527343 0.050589 4C 3pz 1.301037 -1.421935 2.640374 -0.700590 -0.512599 0.882461 4C 3px 1.186428 -0.883250 1.259023 0.156462 0.050869 -0.097382 4C 3py 1.414979 -1.919387 1.934028 -0.178883 -0.151543 0.361074 4C 1dz2 -0.000641 -0.002142 0.000568 -0.010663 0.004096 0.001635 4C 1dxz 0.002162 -0.013231 0.002201 -0.009998 -0.000702 0.000163 4C 1dyz 0.001186 -0.000064 -0.000767 0.001729 0.012820 0.005340 4C 1dx2y2 -0.001579 0.007962 -0.003156 0.011427 -0.002094 0.000934 4C 1dxy 0.008047 -0.002154 0.003966 0.007818 0.005692 0.001370 4C 2dz2 0.017068 0.341253 -0.187786 0.052966 0.103111 -0.126609 4C 2dxz 0.159705 -0.270116 0.093180 -0.058888 0.000955 -0.070933 4C 2dyz -0.114246 0.227105 -0.069012 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0.007603 0.258760 0.235571 0.435320 -0.290832 8C 2dx2y2 0.197294 0.007811 -0.531416 -0.210486 0.142120 -0.267275 8C 2dxy 0.187796 0.066669 0.105130 0.012030 0.192151 -0.250678 8C 1f0 -0.010967 0.006877 0.016836 0.015045 -0.004365 0.008661 8C 1f+1 -0.006747 -0.014543 0.018356 0.001430 -0.003551 0.010796 8C 1f-1 0.009801 -0.006789 -0.005643 -0.007270 -0.012043 0.007736 8C 1f+2 -0.009423 0.009247 0.006602 0.019778 0.006220 -0.004498 8C 1f-2 0.007620 -0.003470 -0.012774 -0.000846 -0.016138 0.010519 8C 1f+3 -0.004654 0.010483 0.012869 -0.004721 0.001801 0.000507 8C 1f-3 0.009726 0.009615 -0.007282 -0.006948 -0.015831 0.009717 9C 1s -0.002263 -0.002032 -0.004183 -0.000053 0.003864 -0.001327 9C 2s -0.005952 -0.004181 -0.009756 -0.000918 0.010287 -0.002360 9C 3s 0.040325 -0.069197 0.021377 0.104372 -0.065646 -0.058810 9C 4s -0.153070 0.452314 0.201087 -0.572542 0.313873 0.351493 9C 5s 1.886620 2.951478 3.066481 -2.746413 -0.165058 0.552472 9C 1pz -0.072661 -0.027073 -0.013461 0.001770 0.146097 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0.037129 -0.139672 0.196234 -0.720797 0.173881 9C 2dx2y2 0.060163 0.008058 -0.320963 0.280954 -0.239850 -0.064368 9C 2dxy 0.498512 0.383908 0.038991 0.285474 -0.534580 0.015929 9C 1f0 0.010807 0.014784 0.007336 0.006147 -0.001412 -0.002244 9C 1f+1 -0.020267 -0.017024 0.000945 -0.012341 0.030056 -0.003909 9C 1f-1 -0.002586 -0.004534 -0.007642 0.019284 0.007910 -0.013431 9C 1f+2 0.006706 0.007441 -0.011812 0.007605 -0.023877 0.006492 9C 1f-2 0.007514 -0.006012 -0.004548 0.014750 -0.019094 -0.002007 9C 1f+3 0.000111 0.008492 -0.002312 0.001454 0.013767 -0.004730 9C 1f-3 -0.003197 -0.006919 0.014535 -0.011576 0.008683 0.000948 10H 1s 0.001729 0.007254 -0.005690 0.013480 0.008117 -0.003151 10H 2s 0.087313 0.072391 0.650353 -0.306376 -0.090986 0.088873 10H 3s -0.124706 0.084381 -0.210973 0.262885 -0.148550 0.008128 10H 1pz 0.014637 0.009923 0.015226 -0.000019 0.004194 -0.005933 10H 1px -0.012177 0.001948 -0.042417 0.012514 -0.002650 -0.004300 10H 1py 0.005968 -0.007965 0.018329 -0.004063 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0.000586 0.001838 -0.000969 -0.001750 30O 1dyz -0.004594 0.002566 -0.001039 0.003851 -0.000748 -0.005184 30O 1dx2y2 0.002850 -0.001387 0.004064 0.001525 0.001802 -0.000644 30O 1dxy 0.004370 -0.001409 0.002695 -0.003156 0.003185 0.000700 30O 2dz2 -0.020686 0.016278 -0.005013 0.015081 -0.000544 -0.010329 30O 2dxz -0.008770 0.001179 -0.007406 -0.040151 0.017123 0.002782 30O 2dyz 0.023364 -0.011623 -0.004758 0.008794 0.011541 -0.019266 30O 2dx2y2 -0.025978 0.008696 0.002470 0.002733 0.007515 0.009409 30O 2dxy -0.057513 0.029355 -0.017446 0.059200 -0.012984 -0.011876 30O 1f0 0.000341 -0.001060 -0.001146 0.002839 -0.000029 0.001603 30O 1f+1 -0.001697 0.000634 0.000058 0.001682 -0.000219 0.000006 30O 1f-1 0.000249 0.000996 0.001034 -0.000716 0.000604 0.000714 30O 1f+2 0.002303 0.000032 -0.000399 -0.002575 0.001568 0.001517 30O 1f-2 0.003875 -0.001928 -0.000081 -0.003188 0.000983 -0.000309 30O 1f+3 -0.001118 0.001436 -0.000040 0.001190 -0.001293 0.000022 30O 1f-3 0.003184 0.000595 -0.000208 -0.005663 0.000820 -0.000573 31O 1s -0.001931 0.003962 -0.012512 -0.006033 0.001072 0.007367 31O 2s -0.004491 0.008220 -0.027493 -0.014035 0.002303 0.017652 31O 3s 0.013922 0.017265 -0.015224 -0.005980 -0.000757 -0.020187 31O 4s 0.016857 -0.250874 0.600153 0.206304 -0.022287 -0.178098 31O 5s -1.079771 0.778100 -1.400877 1.019578 0.275444 0.197160 31O 1pz 0.027185 0.020119 0.046522 -0.021335 -0.024028 0.044818 31O 1px 0.021266 -0.043717 -0.015662 -0.014553 -0.008620 -0.008418 31O 1py -0.023618 -0.001941 0.000503 0.058284 0.030630 -0.067709 31O 2pz 0.049619 -0.024579 0.045633 0.042207 -0.038192 0.064119 31O 2px 0.177974 -0.117645 -0.007276 -0.142104 -0.033716 -0.010295 31O 2py -0.018451 0.089086 0.082363 0.068436 0.078282 -0.117207 31O 3pz -0.802075 -0.305149 0.143376 0.481835 0.192465 -0.481137 31O 3px 0.148560 1.154922 0.367044 -0.515145 -0.131043 0.286726 31O 3py 0.782480 0.058846 -0.381740 -1.101195 -0.667091 0.715923 31O 1dz2 0.001367 -0.000395 -0.000361 0.002156 0.000249 -0.001380 31O 1dxz -0.004845 -0.003736 0.000479 0.001791 0.000703 -0.002707 31O 1dyz -0.004305 -0.002863 -0.001134 0.003821 -0.000177 -0.005503 31O 1dx2y2 0.002699 0.001802 0.004130 0.001589 -0.001773 -0.000119 31O 1dxy 0.004029 0.002839 0.003016 -0.003048 -0.003162 0.001834 31O 2dz2 -0.019247 -0.019492 -0.005720 0.015456 -0.001165 -0.011118 31O 2dxz -0.011166 0.005830 -0.005629 -0.040639 -0.019519 0.007431 31O 2dyz 0.021947 0.010896 -0.003510 0.009156 -0.013421 -0.014780 31O 2dx2y2 -0.024438 -0.014056 0.002019 0.002744 -0.006658 0.010131 31O 2dxy -0.053943 -0.035775 -0.019497 0.059406 0.010716 -0.018180 31O 1f0 -0.000358 -0.001127 0.001165 -0.002897 -0.000376 -0.001784 31O 1f+1 0.001660 0.000542 -0.000066 -0.001672 -0.000178 0.000137 31O 1f-1 -0.000240 0.001143 -0.001077 0.000780 0.000481 -0.000706 31O 1f+2 -0.002205 0.000007 0.000341 0.002544 0.001312 -0.001906 31O 1f-2 -0.003629 -0.002407 -0.000062 0.003197 0.001077 -0.000154 31O 1f+3 0.001005 0.001998 0.000134 -0.001212 -0.001399 0.000369 31O 1f-3 -0.003048 0.000274 0.000111 0.005654 0.001019 0.000169 32O 1s -0.002038 0.000387 -0.002767 -0.006174 -0.002486 -0.023957 32O 2s -0.005112 0.001091 -0.002956 -0.014316 -0.005325 -0.053226 32O 3s 0.008719 -0.002790 -0.058084 0.008005 -0.004906 -0.015161 32O 4s 0.019684 0.012050 0.452090 0.210932 0.145558 1.125328 32O 5s 0.145309 -0.069648 -1.226877 -0.497158 -0.436709 -3.012637 32O 1pz -0.001105 0.027616 0.009098 0.002171 -0.014047 -0.037852 32O 1px 0.001477 0.006404 -0.016470 0.030438 0.004921 0.104802 32O 1py -0.005531 0.001687 -0.010249 -0.011272 0.001160 -0.013826 32O 2pz 0.025207 0.067189 -0.010884 -0.017949 -0.021311 -0.092042 32O 2px -0.006325 0.023612 0.052951 0.057779 0.020042 0.239937 32O 2py -0.020318 -0.003170 -0.020239 -0.041334 -0.003930 -0.041718 32O 3pz -0.378734 -1.252677 -0.211050 -0.124177 -0.094533 0.401753 32O 3px 0.037837 -0.367477 -0.262296 -0.334620 -0.104411 -0.901909 32O 3py 0.247482 -0.032911 -0.144633 0.203271 -0.052896 -0.168359 32O 1dz2 0.001063 0.002508 0.002335 0.000239 -0.000046 0.004890 32O 1dxz -0.001199 -0.003823 -0.000158 -0.000732 0.001755 0.003958 32O 1dyz 0.002759 0.006433 0.001996 -0.000543 0.001124 0.000234 32O 1dx2y2 0.000023 -0.001926 0.002017 -0.001020 0.000650 -0.001866 32O 1dxy -0.000450 0.001325 -0.001127 -0.000435 -0.000634 -0.001265 32O 2dz2 -0.007158 -0.017851 -0.010919 0.010405 -0.007247 0.011217 32O 2dxz 0.016225 0.020585 -0.010967 0.004553 0.001323 0.010398 32O 2dyz 0.001040 -0.005703 -0.009243 0.007720 0.002637 -0.014539 32O 2dx2y2 -0.004010 0.011899 0.051635 0.005720 -0.000264 0.004418 32O 2dxy -0.008167 -0.005586 0.017521 0.005005 -0.001247 0.020550 32O 1f0 0.000117 -0.001330 -0.000813 -0.002094 0.000091 -0.001049 32O 1f+1 -0.000494 -0.001061 -0.000171 0.000022 0.000054 0.000508 32O 1f-1 0.000971 -0.001448 -0.000588 -0.001766 -0.000032 -0.000866 32O 1f+2 0.000583 0.000408 0.000687 0.000475 0.000056 0.000781 32O 1f-2 -0.000367 0.001615 -0.000247 0.002091 -0.000638 -0.000520 32O 1f+3 0.000304 -0.000676 0.000124 -0.000090 0.000114 0.000499 32O 1f-3 -0.000922 -0.001291 -0.001520 -0.001916 0.000292 0.000400 33O 1s 0.010121 -0.005205 0.005400 0.015409 -0.001672 0.003331 33O 2s 0.021693 -0.008586 0.010644 0.033425 -0.004423 0.009771 33O 3s 0.015436 -0.071729 0.017856 0.034847 0.009559 -0.045324 33O 4s -0.481670 0.524431 -0.283802 -0.760673 0.032574 0.097287 33O 5s 1.448680 -0.916254 1.105575 0.852615 0.439515 -0.338528 33O 1pz -0.033152 -0.003837 -0.020944 0.065379 -0.012497 0.051819 33O 1px 0.012168 0.062758 -0.048455 -0.013242 -0.028894 -0.022177 33O 1py -0.036784 -0.002713 -0.001257 0.003906 0.005967 0.033337 33O 2pz 0.046479 0.101111 0.007515 0.129000 -0.067783 0.067139 33O 2px -0.057558 0.081801 -0.188251 0.063820 -0.076561 -0.075494 33O 2py -0.027195 0.048642 0.012563 0.016434 -0.014975 0.044301 33O 3pz -0.008623 0.975472 0.420528 -1.311489 0.628869 -0.405180 33O 3px 0.024560 -1.908683 0.319256 0.373497 -0.164389 0.541822 33O 3py -0.264215 -0.006478 0.024611 -0.428633 0.454929 -0.154884 33O 1dz2 -0.004760 0.003100 -0.005286 0.002803 0.000913 0.001592 33O 1dxz 0.003484 0.006546 0.003459 -0.001721 0.000692 -0.003586 33O 1dyz 0.001580 -0.001141 -0.001412 0.003688 0.000273 0.001887 33O 1dx2y2 0.000399 -0.007349 -0.002368 -0.000135 -0.004178 0.002516 33O 1dxy -0.003116 -0.002765 0.000034 -0.002633 0.002977 0.000366 33O 2dz2 -0.002868 0.019718 -0.021483 -0.008151 0.000818 0.007293 33O 2dxz -0.013816 -0.085724 -0.019000 0.031760 -0.021853 -0.000395 33O 2dyz -0.025272 -0.005149 -0.026648 0.012777 0.009598 0.013636 33O 2dx2y2 0.017402 0.026439 0.005339 -0.008612 -0.013884 0.008365 33O 2dxy -0.029784 -0.032887 -0.023835 0.017793 0.004989 0.006766 33O 1f0 -0.000228 -0.003180 -0.001373 0.002815 -0.001388 -0.001106 33O 1f+1 -0.003348 -0.002327 -0.001670 0.001704 0.000205 -0.001670 33O 1f-1 -0.000828 -0.002029 -0.002870 0.001048 -0.000314 0.001710 33O 1f+2 0.000991 0.005361 0.001272 -0.004924 0.001356 0.001296 33O 1f-2 0.001143 -0.000625 -0.001106 0.000374 -0.001021 0.000461 33O 1f+3 0.000610 0.002612 -0.001166 -0.001848 -0.001080 0.001288 33O 1f-3 0.000241 -0.000769 -0.001151 0.002691 -0.001382 -0.001576 34O 1s 0.005589 -0.001489 0.001072 -0.011141 -0.004036 0.007924 34O 2s 0.014654 -0.000797 0.002491 -0.022761 -0.008536 0.018849 34O 3s -0.036100 -0.062321 -0.012989 -0.054189 -0.011525 -0.017597 34O 4s -0.050873 0.330682 0.015462 0.679599 0.244964 -0.212405 34O 5s 0.218665 -0.141019 1.081293 -0.593746 -0.552562 0.115327 34O 1pz -0.002788 0.028964 -0.004890 0.000270 -0.015722 0.040551 34O 1px -0.042259 -0.045755 -0.001891 -0.034153 -0.015348 0.059808 34O 1py -0.051475 0.005479 -0.003642 0.018311 0.025834 -0.055233 34O 2pz -0.008514 0.114831 -0.054231 -0.023080 -0.052548 0.075243 34O 2px -0.071220 0.037037 0.088885 0.028044 -0.059793 0.091921 34O 2py -0.133794 -0.034920 -0.009481 0.083916 0.080860 -0.093322 34O 3pz -0.239094 -0.692089 0.206092 0.149825 0.162518 -0.225729 34O 3px 0.752650 2.317586 1.115163 0.889239 0.299560 -1.084206 34O 3py 0.412659 -0.554688 -0.365810 -0.639883 -0.553044 0.582957 34O 1dz2 -0.002162 0.005327 0.003100 0.000104 -0.000733 -0.004000 34O 1dxz 0.001973 0.006778 -0.001650 -0.002452 0.001541 -0.000842 34O 1dyz -0.000206 0.002060 0.000511 0.001307 -0.002162 -0.002779 34O 1dx2y2 -0.005360 -0.010533 -0.006409 -0.001674 -0.001185 0.004829 34O 1dxy -0.002031 0.002214 0.001684 0.000435 -0.000401 -0.003224 34O 2dz2 0.003640 -0.061238 0.022825 -0.013861 -0.014730 -0.004168 34O 2dxz -0.014155 -0.001511 -0.016437 -0.001862 0.010345 -0.008377 34O 2dyz -0.026808 0.044403 -0.007435 0.011823 -0.016622 -0.028888 34O 2dx2y2 0.018107 0.057005 0.056384 0.028707 0.013116 -0.014242 34O 2dxy -0.014549 -0.045061 -0.018084 -0.027440 -0.009630 0.009912 34O 1f0 0.000632 0.002531 0.000773 -0.000833 0.000281 -0.001819 34O 1f+1 -0.000146 -0.002884 -0.000427 -0.004359 -0.001492 -0.000369 34O 1f-1 0.001259 -0.000005 0.001389 0.000461 0.000584 -0.000241 34O 1f+2 0.000353 0.000798 0.002894 -0.000335 -0.000418 -0.001156 34O 1f-2 -0.000828 0.002275 0.001504 0.002105 0.001061 -0.001599 34O 1f+3 0.001220 -0.005235 -0.003088 -0.005616 -0.000440 0.000953 34O 1f-3 -0.000112 0.003269 0.002237 0.002332 0.000219 0.001517 35O 1s -0.012033 0.005299 -0.012586 0.009215 0.003791 0.005546 35O 2s -0.024425 0.012093 -0.026445 0.020201 0.007845 0.013260 35O 3s -0.039616 -0.000990 -0.034926 0.027145 0.007545 -0.019708 35O 4s 0.719068 -0.214165 0.732723 -0.440204 -0.177197 -0.125865 35O 5s -3.007152 0.692053 -2.357449 -0.778775 1.156823 0.455064 35O 1pz 0.009179 0.000917 -0.012970 0.053116 -0.042027 0.015698 35O 1px 0.008417 0.040413 0.036276 0.044181 0.008839 0.035375 35O 1py -0.016427 -0.035610 0.026162 0.044903 -0.001588 0.038720 35O 2pz -0.011714 -0.067931 -0.117774 0.145442 -0.154153 0.006236 35O 2px -0.110451 0.096266 -0.003950 -0.062924 0.051123 0.103804 35O 2py -0.125070 -0.166470 -0.047696 0.015863 0.005967 0.081560 35O 3pz 0.056025 0.215557 0.753311 -1.008452 0.756607 0.015579 35O 3px -1.280093 -1.131942 -0.815632 -1.670522 0.633942 -0.299184 35O 3py 0.029006 0.496014 0.255112 -0.898894 0.549157 -0.360439 35O 1dz2 -0.003372 -0.002837 -0.001276 -0.003856 0.001560 -0.000545 35O 1dxz 0.001389 0.002094 0.000988 0.003664 -0.000209 0.000222 35O 1dyz 0.000180 0.001872 -0.000629 0.003574 0.002173 0.001700 35O 1dx2y2 0.009375 0.004388 0.006594 0.004331 -0.003828 0.000731 35O 1dxy 0.004476 0.002495 -0.000431 0.006567 -0.004163 0.003136 35O 2dz2 0.046149 0.001628 -0.001918 0.057546 -0.025638 -0.007867 35O 2dxz 0.008364 -0.016866 -0.004291 -0.026637 0.012336 -0.002102 35O 2dyz 0.016491 0.023221 0.032483 0.022366 0.006972 -0.000510 35O 2dx2y2 -0.016617 -0.011335 -0.018558 -0.030107 0.007880 0.001210 35O 2dxy -0.018304 -0.006259 -0.034163 -0.036395 0.010997 0.001362 35O 1f0 0.001853 0.002408 0.001846 0.000711 -0.000616 -0.000111 35O 1f+1 0.001620 -0.000924 0.000113 0.005613 -0.003006 -0.002299 35O 1f-1 0.002715 0.001865 -0.001028 0.002889 -0.003030 0.001521 35O 1f+2 -0.001074 -0.000977 -0.000427 -0.002415 0.000926 0.000171 35O 1f-2 -0.000406 -0.001154 -0.001044 0.001536 -0.000252 0.000383 35O 1f+3 0.000223 -0.001194 0.001943 0.001839 0.000691 -0.000098 35O 1f-3 0.000665 -0.001174 0.001008 0.004716 -0.000372 -0.002286 252 253 254 255 256 257 0.95745 0.97339 0.97540 0.98738 0.99230 1.00149 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000300 -0.000480 -0.002370 0.001801 -0.001877 -0.002070 0Cu 2s -0.001789 -0.000329 0.010604 -0.007934 0.006286 0.006033 0Cu 3s 0.000989 -0.006962 -0.013747 0.010683 -0.014560 -0.017548 0Cu 4s 0.016747 0.017644 -0.080918 0.062802 -0.040855 -0.030829 0Cu 5s -0.084803 -0.064123 0.688310 -1.167138 -0.904496 -0.544368 0Cu 6s -0.590428 -0.094665 -0.173339 -0.380325 0.450650 0.344552 0Cu 1pz -0.002679 -0.001324 -0.005499 0.000887 0.007336 -0.009931 0Cu 1px -0.004602 0.003643 0.003227 -0.005063 -0.003356 -0.002434 0Cu 1py 0.002933 -0.005619 -0.001568 -0.000498 -0.001114 -0.014332 0Cu 2pz 0.008848 0.004115 0.018274 -0.002597 -0.024247 0.032016 0Cu 2px 0.014099 -0.012307 -0.010981 0.016601 0.015396 0.010123 0Cu 2py -0.007536 0.017708 0.005014 0.002159 0.004292 0.045880 0Cu 3pz -0.009774 0.000999 -0.017464 -0.000976 0.016089 -0.013588 0Cu 3px -0.000091 0.012554 0.012758 -0.011850 -0.060837 -0.031011 0Cu 3py -0.022536 -0.004089 -0.001439 -0.007091 -0.010375 -0.017999 0Cu 1dz2 0.004715 -0.013877 0.055589 0.007949 0.024498 0.032494 0Cu 1dxz 0.004089 -0.020372 0.034205 -0.022216 0.020721 -0.059476 0Cu 1dyz -0.007582 0.027226 -0.005965 -0.012029 0.057386 -0.040700 0Cu 1dx2y2 -0.003188 0.039571 0.031735 0.036118 -0.025464 0.003788 0Cu 1dxy 0.015675 0.002119 0.002942 -0.006388 -0.007125 -0.077659 0Cu 2dz2 0.003927 -0.012799 0.047155 0.015657 0.009748 0.026917 0Cu 2dxz 0.007087 -0.010739 0.023352 -0.010663 0.016177 -0.051071 0Cu 2dyz -0.007753 0.003510 0.007117 -0.001443 0.036200 -0.029522 0Cu 2dx2y2 -0.006177 0.021135 0.034690 0.017943 -0.013956 0.003082 0Cu 2dxy 0.014454 -0.010471 0.010340 -0.006912 -0.004596 -0.062454 0Cu 3dz2 -0.022194 0.072396 -0.252471 -0.133354 -0.005018 -0.124830 0Cu 3dxz -0.056893 0.041732 -0.083507 0.011692 -0.055482 0.302516 0Cu 3dyz 0.052191 0.023040 -0.118937 -0.037619 -0.167257 0.164478 0Cu 3dx2y2 0.059341 -0.080008 -0.243057 -0.026255 0.015804 -0.056391 0Cu 3dxy -0.082261 0.084213 -0.108560 0.052473 0.010064 0.317976 0Cu 4pz 0.153972 -0.119473 0.135363 0.081030 0.106950 -0.116538 0Cu 4px -0.247681 -0.066666 0.042440 0.068866 0.980753 0.567758 0Cu 4py 0.973605 -0.151439 0.009890 0.167721 0.174235 -0.213861 0Cu 4dz2 -0.160256 -0.072538 -0.122622 -0.212894 -0.356729 -0.538191 0Cu 4dxz 0.050691 -0.225452 0.281628 0.167467 -0.867432 -0.567146 0Cu 4dyz -0.159073 0.449344 -0.500004 -0.557772 0.632816 -0.220558 0Cu 4dx2y2 -0.096419 0.138493 -1.128286 -0.508422 1.038595 0.554109 0Cu 4dxy 0.411272 0.119199 -0.793876 -0.290338 0.241069 -0.287431 0Cu 1f0 -0.000039 0.000006 0.000932 -0.000849 -0.001402 -0.000427 0Cu 1f+1 0.000208 0.000194 -0.001121 0.000303 0.001535 0.000015 0Cu 1f-1 -0.000296 -0.000279 -0.000171 0.000033 0.000234 0.000116 0Cu 1f+2 0.000764 -0.000571 0.000194 0.001467 0.002323 0.001951 0Cu 1f-2 -0.000121 0.000033 -0.000753 0.000368 0.000693 0.000377 0Cu 1f+3 0.000699 -0.000292 -0.000280 0.001618 0.002621 0.001080 0Cu 1f-3 -0.000339 -0.000658 -0.000285 0.000562 0.001534 -0.000410 1Cu 1s 0.000119 -0.001337 0.001967 -0.001386 -0.002244 -0.001781 1Cu 2s 0.001355 0.003679 -0.009549 0.006662 0.008003 0.004620 1Cu 3s 0.003895 -0.011646 0.010148 -0.007280 -0.016563 -0.016069 1Cu 4s -0.021333 -0.014056 0.077172 -0.055847 -0.054807 -0.019189 1Cu 5s 0.348955 0.250399 -0.660326 1.256940 -0.708398 -0.597067 1Cu 6s 0.562908 -0.148762 0.174224 0.326459 0.475226 0.388341 1Cu 1pz -0.002249 0.003013 -0.005494 0.002213 -0.006510 0.016893 1Cu 1px -0.004327 -0.004927 0.002114 -0.004853 0.002740 0.004445 1Cu 1py 0.003250 0.005711 0.000063 -0.001295 0.001161 0.012168 1Cu 2pz 0.007431 -0.009785 0.018357 -0.006938 0.021556 -0.052699 1Cu 2px 0.013473 0.016694 -0.007389 0.016455 -0.013223 -0.016280 1Cu 2py -0.008447 -0.018002 -0.000147 0.004772 -0.004397 -0.040294 1Cu 3pz -0.008642 0.005314 -0.019007 0.001614 -0.014194 0.005140 1Cu 3px -0.003146 -0.017818 0.010813 -0.018004 0.057566 0.030603 1Cu 3py -0.023705 0.004018 -0.000115 -0.008894 0.009995 0.031649 1Cu 1dz2 0.001723 0.005897 -0.053713 -0.010453 0.028402 0.013735 1Cu 1dxz 0.004339 -0.005367 -0.034313 0.019037 0.026462 -0.036107 1Cu 1dyz 0.009041 0.022424 0.023189 0.000911 0.057106 -0.027155 1Cu 1dx2y2 -0.009234 0.048354 -0.021323 -0.037840 -0.027785 0.029891 1Cu 1dxy -0.020199 0.003335 0.001242 0.006101 -0.006801 -0.106007 1Cu 2dz2 -0.000592 0.003559 -0.047513 -0.016211 0.012031 0.010925 1Cu 2dxz -0.002913 -0.000738 -0.022659 0.007690 0.019409 -0.029199 1Cu 2dyz 0.008130 0.004545 -0.000765 -0.005240 0.036655 -0.020746 1Cu 2dx2y2 0.000007 0.032656 -0.028125 -0.019657 -0.013441 0.021830 1Cu 2dxy -0.017387 -0.005959 -0.010427 0.007270 -0.003157 -0.087563 1Cu 3dz2 0.006302 -0.013100 0.261548 0.129671 -0.012363 -0.039168 1Cu 3dxz 0.037151 0.005320 0.081440 -0.000376 -0.063981 0.178157 1Cu 3dyz -0.053003 -0.011864 0.100762 0.068880 -0.173146 0.131798 1Cu 3dx2y2 -0.030006 -0.166799 0.210120 0.043596 -0.000608 -0.144847 1Cu 3dxy 0.098094 0.038712 0.115466 -0.052885 -0.005135 0.464081 1Cu 4pz 0.145743 0.054692 0.177483 0.094078 -0.104422 0.646609 1Cu 4px -0.136000 0.065364 0.026690 0.197457 -0.959750 -0.349619 1Cu 4py 1.024365 0.138366 0.057365 0.171212 -0.167865 -0.269961 1Cu 4dz2 0.307244 -0.085038 0.121548 0.268222 -0.336429 -0.565703 1Cu 4dxz 0.108663 -0.115418 -0.367385 -0.055183 -0.829473 -0.890412 1Cu 4dyz 0.187128 0.364407 0.748172 0.439320 0.584426 -0.648441 1Cu 4dx2y2 -0.176380 -0.215673 1.151286 0.356190 0.951499 0.578528 1Cu 4dxy -0.457645 -0.104627 0.819941 0.256049 0.182530 -0.146881 1Cu 1f0 -0.000162 -0.000428 0.000960 -0.001001 0.001222 0.000875 1Cu 1f+1 0.000214 0.000223 -0.001187 0.000495 -0.001357 -0.000522 1Cu 1f-1 -0.000298 0.000322 -0.000111 0.000031 -0.000187 0.000326 1Cu 1f+2 0.000808 0.000581 0.000326 0.001666 -0.002126 -0.001674 1Cu 1f-2 -0.000107 0.000283 -0.000735 0.000433 -0.000589 -0.000091 1Cu 1f+3 0.000798 0.000470 -0.000283 0.001908 -0.002341 -0.001577 1Cu 1f-3 -0.000274 0.000761 -0.000203 0.000705 -0.001402 0.000412 2C 1s -0.006301 -0.002739 -0.001968 0.002246 -0.003740 0.005426 2C 2s -0.016813 -0.004045 -0.004941 0.003598 -0.011100 0.011776 2C 3s 0.094303 0.055282 0.002042 0.038914 -0.009664 0.047461 2C 4s -0.271282 -0.377215 0.037104 -0.258783 0.373246 -0.491734 2C 5s 0.978517 -4.038163 0.180338 -0.764459 3.454317 -1.396672 2C 1pz 0.072001 0.067910 0.042014 -0.067188 0.055403 -0.097228 2C 1px 0.034868 -0.007840 0.030751 0.070524 0.047415 0.001511 2C 1py 0.037250 0.093170 -0.000266 -0.014176 -0.037504 0.015099 2C 2pz 0.322616 0.322424 0.058574 -0.350291 0.299518 -0.730294 2C 2px 0.112601 -0.108215 0.577992 0.005703 0.185570 -0.082856 2C 2py 0.145996 0.464212 0.121014 -0.211933 -0.147496 -0.122242 2C 3pz 0.591400 -0.859712 0.148890 -0.619522 0.837757 -0.759881 2C 3px 0.236098 -0.401723 -0.006631 0.632696 0.707469 -0.136711 2C 3py -0.093080 -0.104081 -0.117731 -0.074369 0.014774 -0.021246 2C 1dz2 0.003647 -0.003790 -0.006805 0.001480 -0.002696 0.003533 2C 1dxz -0.000285 -0.002668 0.002450 -0.001840 -0.001929 0.002900 2C 1dyz -0.002715 -0.008100 0.002373 0.002102 0.004910 -0.000142 2C 1dx2y2 0.005511 0.000867 0.003938 0.001379 0.002651 -0.000110 2C 1dxy 0.001348 -0.002225 -0.000443 -0.001191 0.003296 -0.004738 2C 2dz2 0.276068 0.604886 0.331202 -0.402902 -0.146802 -0.273477 2C 2dxz 0.067607 0.477537 -0.371300 0.136618 -0.189016 0.034868 2C 2dyz 0.466668 0.537820 0.367077 -0.162229 0.167262 -0.482478 2C 2dx2y2 0.100251 -0.453853 0.268229 0.300999 0.396438 0.023346 2C 2dxy 0.169504 0.074326 -0.485636 -0.146075 0.167676 -0.444280 2C 1f0 0.000559 -0.004106 0.021182 0.006050 0.005638 0.004673 2C 1f+1 0.012425 0.008356 -0.007171 -0.010802 0.010307 -0.023305 2C 1f-1 0.006450 0.014470 -0.003345 -0.011906 0.002825 -0.015717 2C 1f+2 -0.015933 -0.000879 -0.019924 0.000562 -0.019017 0.014126 2C 1f-2 -0.011877 -0.016122 -0.000940 0.003428 0.000911 0.011047 2C 1f+3 0.015169 0.029055 0.016227 -0.006538 -0.005990 -0.005267 2C 1f-3 -0.001688 -0.029066 0.008966 0.008496 0.020885 -0.002032 3C 1s 0.004216 0.001871 -0.000637 -0.001495 0.003286 -0.003235 3C 2s 0.011088 0.003802 -0.002004 -0.002859 0.004442 -0.011358 3C 3s -0.061829 -0.058042 0.001641 -0.012768 0.056158 0.035446 3C 4s 0.271645 0.339739 0.058686 0.101412 -0.301803 0.132888 3C 5s -0.067552 2.640098 0.594247 0.088534 2.295850 2.759378 3C 1pz 0.046150 -0.036296 0.022449 -0.018795 -0.055650 -0.072605 3C 1px 0.009639 -0.020123 -0.035820 0.058541 -0.009267 -0.050639 3C 1py 0.169654 0.053003 -0.006244 -0.020579 0.077588 -0.057977 3C 2pz 0.226946 -0.187271 0.162864 0.141629 -0.417190 -0.404894 3C 2px -0.009817 -0.036461 -0.336012 -0.182316 -0.211104 -0.123556 3C 2py 0.685423 0.171495 -0.034155 -0.237407 0.620877 -0.242228 3C 3pz 0.172179 0.254801 0.171332 -0.300290 -0.073270 -0.266003 3C 3px -0.006660 0.212722 -0.132090 0.645588 0.153778 -0.126394 3C 3py 0.236735 -0.557724 -0.235542 -0.083421 -0.247042 -0.782637 3C 1dz2 -0.004978 -0.000607 -0.001912 0.000653 -0.000526 -0.000759 3C 1dxz 0.000781 0.001697 0.001621 -0.000199 0.000881 -0.001967 3C 1dyz 0.004141 -0.002734 -0.001072 -0.001328 -0.003686 -0.008918 3C 1dx2y2 -0.010904 -0.004112 -0.002372 0.000148 -0.003038 0.006755 3C 1dxy -0.002038 -0.003566 0.003765 0.004871 -0.003541 -0.001248 3C 2dz2 0.412756 0.169397 -0.324534 -0.230491 0.173517 -0.239956 3C 2dxz 0.134643 -0.201948 0.381993 0.160715 -0.333183 -0.380319 3C 2dyz 0.850409 0.296868 0.140031 0.012062 0.590712 -0.214835 3C 2dx2y2 0.005711 0.336208 0.201480 0.121159 0.514652 0.536745 3C 2dxy 0.306010 0.252473 -0.020592 -0.502007 0.357884 0.172364 3C 1f0 -0.001360 0.006019 0.010729 0.002214 0.014281 0.016104 3C 1f+1 0.000655 0.019655 -0.009075 -0.006214 0.025022 0.028299 3C 1f-1 0.016762 0.009498 -0.000853 -0.004958 0.012181 -0.002696 3C 1f+2 -0.012004 -0.008207 -0.000313 0.000907 -0.003232 0.000755 3C 1f-2 0.030779 0.008641 0.004206 -0.004311 0.016410 -0.013951 3C 1f+3 -0.014175 -0.002917 0.021347 0.009129 -0.008767 0.012675 3C 1f-3 0.028525 0.008332 0.009060 -0.004270 0.014761 -0.011539 4C 1s 0.005007 -0.008172 -0.002416 -0.005633 0.003738 -0.006100 4C 2s 0.009812 -0.025229 -0.008776 -0.012219 0.008141 -0.011235 4C 3s 0.061752 0.368861 0.167735 -0.108883 0.008518 -0.219796 4C 4s -0.442645 -2.053063 -0.725814 1.177249 0.679630 1.822891 4C 5s -0.215491 3.135117 0.525279 1.127303 -1.321328 1.385293 4C 1pz -0.009152 0.035699 -0.014738 0.010264 0.004309 -0.046588 4C 1px 0.005342 0.002347 0.083856 -0.040406 -0.026500 0.059776 4C 1py -0.054443 0.024654 0.038663 -0.007021 -0.018654 0.003525 4C 2pz 0.416346 0.790734 0.215316 -0.381444 0.119883 -0.510069 4C 2px 0.221136 0.205015 -0.130086 0.208771 -0.071466 0.235743 4C 2py 0.300779 0.509506 0.087862 -0.130565 0.050103 -0.256768 4C 3pz -0.754741 -2.972109 -0.005331 -0.266008 2.216886 -0.359789 4C 3px 0.133812 -0.162186 -0.644228 0.042208 -0.079075 0.490356 4C 3py 0.442813 -2.190073 -0.071667 -0.113447 1.819501 -0.367853 4C 1dz2 -0.002036 0.002486 0.001330 -0.005189 0.000221 -0.003254 4C 1dxz -0.001170 0.002386 0.000545 -0.000509 -0.002384 -0.011034 4C 1dyz 0.015415 -0.001688 0.005880 -0.006282 0.006949 -0.009834 4C 1dx2y2 -0.003759 -0.003939 0.000034 0.002053 0.000893 0.010508 4C 1dxy 0.005082 -0.001515 -0.008041 0.008756 0.005084 -0.000762 4C 2dz2 -0.173317 0.016584 0.022519 0.057810 -0.025776 0.095310 4C 2dxz -0.032006 -0.013000 -0.022918 -0.024529 -0.015580 0.006756 4C 2dyz -0.052997 0.164436 -0.013771 0.019344 -0.331307 0.313377 4C 2dx2y2 0.018153 -0.005696 0.181286 -0.099025 -0.007712 -0.100010 4C 2dxy 0.018017 0.097992 -0.272856 0.351395 -0.087309 0.242009 4C 1f0 0.001905 0.004067 -0.008690 -0.002448 0.006050 -0.009131 4C 1f+1 0.001020 0.002466 0.018053 -0.009133 0.009575 -0.010491 4C 1f-1 0.002051 0.019006 0.008775 -0.014012 -0.000954 -0.021091 4C 1f+2 -0.002196 -0.014642 0.006600 0.004470 -0.003252 0.009216 4C 1f-2 0.004121 0.007832 0.005913 0.000797 -0.002020 -0.000046 4C 1f+3 -0.003024 -0.001629 0.011956 -0.000918 0.000623 -0.002202 4C 1f-3 -0.001024 0.003330 0.014198 -0.010598 0.007206 -0.014138 5C 1s 0.003112 0.006579 0.003608 0.001327 0.001985 0.002017 5C 2s 0.013040 0.018869 0.009226 0.002030 0.011014 0.004819 5C 3s -0.206504 -0.204977 -0.043157 0.084888 -0.415636 -0.072564 5C 4s 0.757357 0.874383 0.024825 -0.707780 2.973492 1.264991 5C 5s -2.560222 -2.183765 -0.664199 -0.083776 -0.711225 -0.303193 5C 1pz -0.018084 -0.015779 -0.011346 0.030241 -0.009842 -0.012651 5C 1px -0.006411 -0.016195 -0.035593 -0.066871 -0.029327 -0.022700 5C 1py -0.026520 0.012441 0.002048 -0.019602 0.054435 0.007820 5C 2pz -0.476379 -0.260760 -0.105402 0.012979 -0.375634 0.023203 5C 2px -0.170644 -0.276117 0.149394 0.338117 -0.282994 -0.128268 5C 2py 0.709236 0.511955 0.095969 -0.110632 0.665440 0.113153 5C 3pz 0.060189 1.202805 0.284560 0.092558 1.407448 1.519845 5C 3px 0.652279 0.806920 -0.069174 0.052598 0.797142 0.718436 5C 3py -0.415366 -2.055192 -0.436420 0.190681 -1.926980 -1.591300 5C 1dz2 0.001168 -0.000969 0.000605 -0.003160 -0.006248 -0.001089 5C 1dxz -0.000822 -0.000052 0.002462 0.011352 -0.008816 0.000076 5C 1dyz 0.013465 0.000522 -0.004283 -0.000472 0.000627 -0.008786 5C 1dx2y2 0.003230 0.000309 -0.000431 0.000882 0.015652 0.006481 5C 1dxy 0.003793 -0.001612 0.002496 -0.000299 0.005914 -0.001668 5C 2dz2 0.319295 0.089261 -0.056009 -0.243664 -0.046652 -0.018698 5C 2dxz 0.268646 -0.041667 0.108099 0.337947 0.053336 -0.164949 5C 2dyz -0.096760 0.088722 0.090165 0.132142 -0.129539 0.261532 5C 2dx2y2 -0.022409 0.003450 0.068476 0.093682 -0.070265 -0.022134 5C 2dxy -0.097238 0.041969 -0.057400 0.105394 -0.046841 0.090807 5C 1f0 0.007883 0.003301 0.010204 0.002779 0.009958 0.005085 5C 1f+1 0.002533 0.000305 -0.004692 -0.002247 -0.005172 0.001837 5C 1f-1 -0.001834 0.000703 -0.000139 0.001717 0.001755 0.001771 5C 1f+2 0.006718 0.008499 -0.008501 -0.010496 0.020176 0.004005 5C 1f-2 -0.000476 0.007903 -0.005942 -0.013873 0.019972 0.005617 5C 1f+3 -0.003399 -0.001998 -0.013349 -0.007734 -0.018957 -0.000299 5C 1f-3 0.001520 0.002053 -0.006896 -0.009980 0.012348 -0.003171 6C 1s -0.002880 0.007606 -0.000956 -0.002017 0.001814 0.010330 6C 2s -0.012013 0.021265 -0.000952 -0.004773 0.010546 0.020350 6C 3s 0.186804 -0.202815 -0.080062 -0.013854 -0.414102 0.270621 6C 4s -0.682285 0.785269 0.581650 0.264748 2.979386 -1.790402 6C 5s 2.201123 -2.322020 -0.146389 0.267456 -0.703262 -2.546624 6C 1pz -0.017935 0.020838 -0.003426 0.026405 0.013267 -0.009420 6C 1px -0.005620 0.024670 -0.028588 -0.073092 0.023810 0.015636 6C 1py -0.026720 -0.012607 -0.008970 -0.012563 -0.054472 0.035120 6C 2pz -0.461764 0.267779 0.040436 -0.056525 0.372272 -0.386510 6C 2px -0.130115 0.214074 0.251675 0.279658 0.305489 -0.012222 6C 2py 0.675966 -0.493788 -0.161671 0.014158 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-0.052013 0.221698 -0.204762 0.701185 0.467061 32O 5s 0.549111 0.085704 -0.540160 0.300207 -1.853244 -1.268717 32O 1pz 0.000531 -0.007324 -0.019327 0.007584 -0.007568 -0.020056 32O 1px -0.011192 0.003034 0.014843 -0.050146 0.025463 0.034455 32O 1py -0.007930 0.006899 -0.012478 -0.020110 -0.004741 0.012514 32O 2pz 0.012072 0.029141 -0.051337 0.010071 -0.052641 -0.037409 32O 2px -0.033424 -0.013739 0.038529 -0.096421 0.157652 0.116069 32O 2py -0.000710 0.023556 -0.037223 -0.025709 -0.022301 -0.009233 32O 3pz -0.049051 -0.079932 0.407881 0.106526 0.264339 -0.011575 32O 3px 0.061613 0.130405 -0.234318 0.125954 -0.611321 -0.512927 32O 3py -0.043222 -0.129829 0.215641 0.184486 -0.256562 -0.183645 32O 1dz2 -0.001063 0.000617 -0.001553 -0.002267 0.002431 0.000667 32O 1dxz 0.000052 0.000537 0.001485 -0.000547 0.000900 0.000870 32O 1dyz -0.000338 0.000628 -0.001481 -0.000939 0.000357 0.000942 32O 1dx2y2 -0.000201 -0.001092 0.000894 0.000999 0.002322 -0.000019 32O 1dxy 0.002202 -0.000350 0.000724 0.000804 -0.000253 -0.000888 32O 2dz2 0.001170 -0.005797 0.014731 -0.005553 -0.007375 -0.017087 32O 2dxz 0.006600 -0.003993 0.020671 0.007777 -0.017475 -0.030290 32O 2dyz 0.000768 0.014518 -0.004111 -0.006142 -0.008270 0.018654 32O 2dx2y2 0.000358 -0.029346 0.023466 -0.001139 0.065623 0.017772 32O 2dxy 0.001478 -0.013363 0.009364 0.007199 0.017035 -0.044142 32O 1f0 0.000597 0.001558 -0.001300 0.000172 -0.001204 -0.000221 32O 1f+1 -0.000367 -0.000538 0.000829 -0.000369 0.000790 0.000371 32O 1f-1 -0.000009 0.001443 -0.000503 -0.000765 -0.000704 0.000363 32O 1f+2 -0.000595 -0.001216 0.001292 -0.000270 0.001438 -0.000763 32O 1f-2 0.000118 -0.000745 0.000193 -0.000190 -0.000901 0.000313 32O 1f+3 -0.000572 -0.000164 -0.000254 -0.000682 0.000721 -0.000236 32O 1f-3 0.000755 0.001208 -0.000220 -0.000656 0.000440 0.001737 33O 1s -0.003092 -0.003603 0.009395 0.001375 -0.013335 0.005237 33O 2s -0.006939 -0.009096 0.020549 0.001966 -0.026564 0.009492 33O 3s -0.001115 0.014605 0.009746 0.022775 -0.071232 0.041421 33O 4s 0.157416 0.035284 -0.423595 -0.211249 0.958499 -0.401991 33O 5s -0.397304 0.365772 1.248911 0.618065 -2.574112 1.426801 33O 1pz -0.026613 0.004840 -0.052751 0.037058 -0.010124 0.007865 33O 1px -0.000794 0.015617 0.010388 -0.020823 -0.016749 -0.063290 33O 1py -0.021712 0.037432 -0.030606 0.034303 -0.019438 -0.019334 33O 2pz -0.080773 0.053881 -0.116615 0.076256 -0.057315 -0.010326 33O 2px 0.015149 0.030528 -0.044038 -0.006554 -0.054074 -0.093030 33O 2py -0.045411 0.102946 -0.033396 0.096431 -0.080460 -0.033338 33O 3pz 0.495874 -0.184629 0.771691 -0.453935 0.015721 0.415522 33O 3px 0.025871 -0.234098 0.064072 0.032712 0.750761 0.102978 33O 3py 0.052418 -0.379937 -0.060394 -0.144702 0.400117 0.142076 33O 1dz2 0.000451 -0.001110 -0.004052 0.002267 -0.000164 -0.000282 33O 1dxz 0.001294 -0.001090 0.004585 -0.000954 -0.005127 0.002001 33O 1dyz 0.001729 -0.000995 0.000557 -0.005708 -0.001167 0.001948 33O 1dx2y2 0.000352 0.003612 0.000018 0.001557 0.003241 -0.001933 33O 1dxy -0.000840 0.002725 -0.000682 0.003440 -0.001631 -0.000323 33O 2dz2 0.008526 -0.008732 -0.004333 0.016591 0.010881 -0.006410 33O 2dxz -0.009051 -0.008620 -0.003460 0.010288 -0.003120 -0.024748 33O 2dyz 0.011885 0.012673 -0.016107 -0.017303 0.002203 -0.019923 33O 2dx2y2 0.007116 0.019347 0.010410 -0.012668 -0.002911 -0.006138 33O 2dxy -0.010001 0.021716 -0.010670 0.011186 -0.012142 -0.016233 33O 1f0 0.000344 -0.000388 -0.001521 -0.000523 -0.000425 0.000548 33O 1f+1 -0.000650 -0.000776 -0.003116 0.001184 -0.000010 0.001581 33O 1f-1 -0.000997 0.002144 -0.003288 0.001382 -0.001376 -0.000632 33O 1f+2 0.000806 0.001384 0.000979 -0.001159 0.000772 -0.001139 33O 1f-2 0.000174 -0.000659 -0.002431 -0.000894 0.000801 0.001290 33O 1f+3 0.000578 0.001506 -0.002052 0.001004 0.000299 -0.001287 33O 1f-3 -0.000443 0.000349 0.000016 -0.000456 -0.001655 0.000556 34O 1s 0.000226 0.005564 0.011237 0.007124 0.001524 -0.005746 34O 2s 0.001322 0.012348 0.023710 0.016088 0.003818 -0.011062 34O 3s -0.012656 0.005731 0.030169 -0.002417 -0.005644 -0.045790 34O 4s 0.035414 -0.257034 -0.625099 -0.277815 0.058463 0.417324 34O 5s -0.470456 0.417818 1.687821 0.971224 -0.612736 -0.437655 34O 1pz -0.001569 -0.011643 -0.025462 -0.031643 -0.023402 -0.032852 34O 1px -0.021469 0.027023 0.003292 -0.046103 0.050253 -0.000112 34O 1py -0.022641 -0.000595 0.002133 0.036124 0.007629 0.010453 34O 2pz 0.007854 -0.048921 -0.005194 -0.075302 -0.058104 -0.090561 34O 2px -0.032595 0.031578 0.063930 -0.018519 0.031377 0.063215 34O 2py -0.083693 0.015000 -0.026304 0.096038 0.049471 0.036834 34O 3pz -0.262897 0.243451 -0.329639 -0.169257 0.387802 0.312439 34O 3px -0.403101 0.069071 -0.203359 0.360434 -0.723697 0.465747 34O 3py 0.387255 -0.156361 0.294401 -0.575081 -0.123937 -0.489143 34O 1dz2 -0.003537 0.002366 -0.000153 0.002035 -0.000660 0.001640 34O 1dxz 0.000968 0.002482 0.000046 0.006519 0.001631 0.001225 34O 1dyz 0.001197 -0.000392 0.002090 -0.002806 -0.000801 0.002791 34O 1dx2y2 0.001623 -0.002616 -0.001273 -0.000951 0.002017 -0.000510 34O 1dxy 0.001390 -0.000953 0.001580 0.004653 -0.003787 0.002305 34O 2dz2 -0.009506 0.015648 0.003320 -0.003674 0.003485 -0.014106 34O 2dxz -0.002250 0.010003 0.005724 0.011462 0.008577 0.017497 34O 2dyz 0.002586 0.014446 0.039511 0.001330 0.013334 0.025010 34O 2dx2y2 -0.013910 0.000078 0.007933 0.027690 -0.017719 0.034293 34O 2dxy 0.018324 -0.003754 -0.008345 0.010912 -0.003340 -0.015878 34O 1f0 0.000527 -0.000285 0.000394 0.001801 -0.000285 0.001316 34O 1f+1 -0.000683 0.001049 0.000164 0.000642 0.002913 -0.001934 34O 1f-1 -0.000588 -0.000233 -0.000792 0.000781 -0.000321 -0.001500 34O 1f+2 -0.001603 -0.001124 0.002015 0.001091 0.001448 -0.002015 34O 1f-2 -0.000710 0.000509 0.001454 0.002121 0.001256 0.002771 34O 1f+3 0.002185 0.000397 -0.001447 -0.001666 0.002842 -0.003381 34O 1f-3 -0.000708 -0.001749 0.002144 0.002615 -0.000763 -0.000048 35O 1s -0.002016 -0.002302 -0.013325 0.000721 -0.008150 0.001487 35O 2s -0.004442 -0.004214 -0.030763 0.002501 -0.017280 0.005773 35O 3s -0.004775 -0.022479 0.015812 -0.020176 -0.028976 -0.041902 35O 4s 0.121495 0.182026 0.465277 0.040002 0.513179 0.240926 35O 5s 0.036972 -0.045316 -1.169904 0.485544 -1.083397 -1.010146 35O 1pz -0.040665 0.019432 0.017430 -0.017028 -0.027400 0.041316 35O 1px -0.020332 -0.045229 0.010576 -0.036354 0.020703 -0.001876 35O 1py -0.039558 0.005627 0.045872 -0.039009 -0.023471 0.045077 35O 2pz -0.110138 0.036754 0.049342 -0.074407 -0.050948 -0.020500 35O 2px -0.025851 -0.059819 -0.036470 -0.010482 0.080457 -0.050420 35O 2py -0.091174 0.053213 0.036684 -0.095582 -0.033938 0.053998 35O 3pz 0.697008 -0.036456 -0.261485 0.638057 0.290264 0.161122 35O 3px 0.619322 0.480200 -0.266686 0.910192 -0.323678 -0.509849 35O 3py 0.536214 -0.250010 0.056581 0.592322 0.071854 -0.232631 35O 1dz2 0.003487 0.000325 -0.001493 0.002030 -0.001839 -0.000001 35O 1dxz -0.000245 -0.003610 0.000917 -0.004407 0.001092 0.002459 35O 1dyz 0.001098 -0.000243 0.002033 0.001168 -0.003045 0.004573 35O 1dx2y2 -0.002829 0.001540 0.004570 -0.008043 0.001625 0.004318 35O 1dxy -0.001358 0.001580 -0.000887 -0.000584 0.001950 0.002354 35O 2dz2 -0.009850 0.005013 0.005727 -0.015518 -0.017002 0.052288 35O 2dxz 0.006288 -0.018216 -0.022769 -0.025093 0.021501 -0.022725 35O 2dyz 0.008617 0.019963 0.030979 0.010881 -0.023773 0.044733 35O 2dx2y2 0.006925 0.024966 -0.008965 0.008166 -0.005023 0.002920 35O 2dxy 0.027978 0.026104 -0.020678 0.031660 -0.004382 -0.012511 35O 1f0 0.000029 -0.002129 0.002804 0.000088 -0.000089 -0.002322 35O 1f+1 -0.000468 -0.001317 0.001982 -0.000915 -0.001097 0.001926 35O 1f-1 -0.000970 -0.001239 0.003855 -0.000284 -0.000571 -0.000792 35O 1f+2 0.001456 -0.000117 -0.002059 0.001083 0.001857 0.000683 35O 1f-2 -0.000935 0.001608 0.000669 0.000257 -0.001958 0.002194 35O 1f+3 -0.000905 -0.001191 0.001191 -0.002217 0.000134 0.002502 35O 1f-3 -0.001243 -0.002768 0.000446 0.000087 -0.000165 0.000597 258 259 260 261 262 263 1.00196 1.00460 1.01706 1.01880 1.01998 1.02331 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000505 0.000222 -0.001043 0.000387 0.002901 -0.002518 0Cu 2s -0.000986 -0.000696 0.002629 -0.002139 -0.016488 0.008697 0Cu 3s 0.005107 0.001787 -0.009529 0.001556 0.010922 -0.019012 0Cu 4s 0.001319 0.003166 -0.009937 0.018412 0.147175 -0.054395 0Cu 5s 0.201699 0.168491 -0.008050 -0.476102 -0.148665 0.779768 0Cu 6s -0.156478 0.109756 0.198950 0.390979 0.799966 -0.369819 0Cu 1pz 0.015479 0.006912 0.006326 -0.012347 -0.005858 -0.010701 0Cu 1px 0.004919 -0.002283 0.006336 0.000006 0.012807 -0.007599 0Cu 1py 0.000483 0.010696 -0.019734 -0.012308 0.003418 0.019949 0Cu 2pz -0.047321 -0.019747 -0.023197 0.038576 0.017341 0.033370 0Cu 2px -0.015823 0.007012 -0.019466 -0.000250 -0.034033 0.025236 0Cu 2py -0.003723 -0.032264 0.062502 0.041941 -0.010735 -0.063130 0Cu 3pz -0.004113 -0.019356 0.051884 -0.001326 0.006254 0.001531 0Cu 3px 0.008213 -0.001590 0.000250 0.004928 -0.063813 -0.016289 0Cu 3py 0.027087 -0.007601 -0.011269 -0.053136 0.002901 0.007614 0Cu 1dz2 0.013823 0.026818 -0.036068 -0.015457 -0.018724 0.032195 0Cu 1dxz -0.016646 -0.043952 0.046180 -0.013317 -0.035037 -0.011354 0Cu 1dyz -0.008068 0.009346 0.006198 0.035363 -0.011312 -0.047879 0Cu 1dx2y2 -0.040756 -0.009939 0.028773 0.049118 0.045419 -0.075077 0Cu 1dxy 0.073316 -0.049285 -0.028462 -0.066594 0.022586 0.093233 0Cu 2dz2 0.012838 0.020309 -0.022845 -0.007628 -0.001087 0.020587 0Cu 2dxz -0.016272 -0.037101 0.028708 -0.007572 -0.006696 -0.017012 0Cu 2dyz -0.004930 0.005684 0.007320 0.026929 0.000214 -0.045253 0Cu 2dx2y2 -0.030759 -0.006459 0.021195 0.032310 0.009823 -0.061581 0Cu 2dxy 0.061745 -0.041697 -0.026485 -0.047389 0.010654 0.084620 0Cu 3dz2 -0.077794 -0.100386 0.111679 0.026957 -0.060497 -0.091052 0Cu 3dxz 0.084077 0.199432 -0.121021 0.049660 -0.039594 0.125941 0Cu 3dyz 0.005685 -0.013705 -0.047742 -0.147138 -0.055432 0.273388 0Cu 3dx2y2 0.168060 0.030632 -0.128830 -0.160663 0.045001 0.319586 0Cu 3dxy -0.337450 0.225765 0.157608 0.232738 -0.010706 -0.485023 0Cu 4pz 0.836294 0.878231 -0.985316 -0.719357 0.088937 -0.577412 0Cu 4px 0.176681 0.009474 0.118088 -0.196144 0.667324 -0.228161 0Cu 4py -0.748256 0.770487 -0.915545 0.759301 -0.195841 0.852458 0Cu 4dz2 0.170345 0.020882 -0.696621 -0.007344 -1.862634 -0.342361 0Cu 4dxz 0.658587 0.343549 0.016473 -0.514998 -2.475830 -0.115516 0Cu 4dyz 0.798219 0.525191 -0.369651 -0.230477 -0.688794 0.305016 0Cu 4dx2y2 -0.091406 0.379539 0.639265 0.786182 3.471097 -0.349710 0Cu 4dxy -0.085451 0.818776 -0.279533 -0.299535 0.805850 -0.379578 0Cu 1f0 0.000623 0.000788 -0.002147 -0.000322 -0.002031 -0.001783 0Cu 1f+1 -0.000719 -0.000158 -0.000021 0.000611 0.001526 -0.000011 0Cu 1f-1 0.000718 -0.000671 0.000716 -0.002182 -0.000165 -0.000557 0Cu 1f+2 -0.000223 0.000419 -0.001081 -0.000320 0.003198 0.000028 0Cu 1f-2 0.000406 -0.000652 0.000230 -0.001262 0.001336 0.000335 0Cu 1f+3 -0.000919 -0.000719 0.001450 0.000070 0.002914 0.000426 0Cu 1f-3 0.000282 -0.000843 0.000562 0.000275 0.002479 0.002115 1Cu 1s 0.000843 -0.000137 -0.001603 0.000068 -0.002509 -0.002677 1Cu 2s -0.002718 0.000448 0.005901 -0.000346 0.015268 0.009619 1Cu 3s 0.006705 -0.001069 -0.011486 0.000311 -0.007738 -0.019589 1Cu 4s 0.015847 -0.001907 -0.039469 0.002476 -0.140443 -0.062616 1Cu 5s 0.200792 -0.151105 0.018499 -0.443370 0.148066 0.778334 1Cu 6s -0.092520 -0.123395 0.053428 0.307573 -0.832846 -0.417369 1Cu 1pz 0.005595 0.006771 -0.007323 0.011608 -0.006690 0.010730 1Cu 1px 0.002141 -0.002278 -0.003951 0.001283 0.013247 0.008238 1Cu 1py -0.007660 0.010304 0.019894 0.012357 -0.000405 -0.019903 1Cu 2pz -0.015938 -0.019327 0.026031 -0.036334 0.019305 -0.033442 1Cu 2px -0.005360 0.007057 0.013087 -0.003100 -0.035495 -0.026929 1Cu 2py 0.022849 -0.030938 -0.062656 -0.042062 0.001660 0.063010 1Cu 3pz -0.013522 -0.019006 -0.049132 0.001513 0.015916 -0.001807 1Cu 3px -0.014409 -0.002197 -0.011552 -0.012219 -0.061858 0.012966 1Cu 3py 0.010524 -0.009168 0.006913 0.052821 -0.003911 -0.007933 1Cu 1dz2 -0.032859 -0.027309 -0.031453 -0.013596 0.025472 0.033929 1Cu 1dxz 0.053302 0.045278 0.052401 -0.009393 0.029348 -0.008297 1Cu 1dyz 0.031749 -0.007970 0.006672 0.036582 0.008813 -0.048478 1Cu 1dx2y2 0.030242 0.009252 0.018795 0.043341 -0.050251 -0.075945 1Cu 1dxy -0.012333 0.051745 -0.029175 -0.068480 -0.016151 0.092876 1Cu 2dz2 -0.027915 -0.020698 -0.021848 -0.007512 0.005149 0.021243 1Cu 2dxz 0.046322 0.038360 0.029719 -0.006887 0.004189 -0.015620 1Cu 2dyz 0.022913 -0.004372 0.006680 0.027290 -0.002122 -0.046369 1Cu 2dx2y2 0.023317 0.006197 0.018885 0.030729 -0.013263 -0.061006 1Cu 2dxy -0.011936 0.043436 -0.025953 -0.047959 -0.006127 0.084521 1Cu 3dz2 0.143609 0.101532 0.118825 0.032569 0.040762 -0.090705 1Cu 3dxz -0.260944 -0.207881 -0.112414 0.054743 0.041790 0.122159 1Cu 3dyz -0.112723 0.005171 -0.036916 -0.145434 0.067661 0.283807 1Cu 3dx2y2 -0.104858 -0.028384 -0.136548 -0.163426 -0.021449 0.311831 1Cu 3dxy 0.077994 -0.234793 0.145389 0.229398 -0.010383 -0.486062 1Cu 4pz 0.616517 0.858865 0.972230 0.732452 -0.224822 0.609966 1Cu 4px 0.505871 0.021327 -0.021569 0.273690 0.629002 0.262649 1Cu 4py -0.685692 0.785967 0.974826 -0.777862 -0.244825 -0.856285 1Cu 4dz2 0.192252 0.011805 -0.320772 0.208821 1.958156 -0.260552 1Cu 4dxz -0.111492 -0.324300 0.510711 -0.264247 2.465837 0.013138 1Cu 4dyz -0.540112 -0.537124 -0.219486 -0.144416 0.750024 0.270969 1Cu 4dx2y2 -0.296399 -0.405221 -0.075326 0.421860 -3.562703 -0.583447 1Cu 4dxy 0.209382 -0.802166 -0.497561 -0.374174 -0.688003 -0.476034 1Cu 1f0 0.000255 0.000687 0.001571 0.000084 -0.002530 0.001703 1Cu 1f+1 -0.000513 -0.000184 0.000307 -0.000429 0.001511 0.000092 1Cu 1f-1 0.000593 -0.000691 -0.000906 0.002101 -0.000266 0.000507 1Cu 1f+2 0.001132 0.000402 0.001547 0.000691 0.002849 0.000133 1Cu 1f-2 0.000573 -0.000671 -0.000110 0.001421 0.001267 -0.000321 1Cu 1f+3 -0.000045 -0.000676 -0.000846 0.000255 0.003104 -0.000333 1Cu 1f-3 0.000034 -0.000797 -0.000067 0.000021 0.002651 -0.001969 2C 1s 0.000918 0.005875 0.000216 -0.000665 0.000578 -0.000392 2C 2s 0.002285 0.006735 -0.000300 -0.001683 0.000794 -0.001581 2C 3s -0.019355 0.217942 0.022748 -0.018422 0.002458 0.033141 2C 4s 0.053729 -1.312939 -0.109944 0.172544 -0.028742 -0.145801 2C 5s -0.973663 -2.444090 1.032894 0.823351 1.073256 0.506415 2C 1pz 0.016468 -0.094177 0.039941 0.012830 0.017041 0.010711 2C 1px 0.013086 -0.023219 -0.112713 -0.007067 -0.006791 -0.028096 2C 1py -0.050730 -0.144346 -0.046741 -0.021168 -0.015196 0.019245 2C 2pz 0.145400 -1.080827 -0.052718 0.146096 -0.005600 -0.112929 2C 2px 0.109361 -0.247873 -0.192239 0.090469 -0.077777 -0.206540 2C 2py -0.223944 -0.956989 -0.191740 -0.097728 -0.163331 0.006139 2C 3pz -0.320895 -0.963298 0.645030 0.279747 0.346371 0.261447 2C 3px 0.047484 -0.256651 -1.205600 -0.183796 -0.354103 -0.289423 2C 3py -0.170960 -1.107597 -0.269297 -0.041300 0.123691 0.059117 2C 1dz2 -0.004563 0.000439 0.002992 -0.002157 0.001477 0.002061 2C 1dxz -0.002543 -0.002686 -0.004318 -0.000645 -0.002140 0.002924 2C 1dyz 0.003341 0.008211 -0.000930 0.002521 0.000511 -0.002755 2C 1dx2y2 0.000747 0.001469 -0.003005 0.001044 -0.001474 -0.000804 2C 1dxy 0.002677 0.005480 0.002022 0.000134 0.000357 0.001937 2C 2dz2 -0.102109 -0.606344 0.095532 -0.016453 -0.125484 0.025366 2C 2dxz -0.190565 -0.449324 -0.378589 -0.230456 -0.153181 0.006372 2C 2dyz 0.186669 -0.928509 -0.338309 0.064642 -0.046409 -0.171775 2C 2dx2y2 0.135741 0.521431 -0.234085 0.061688 -0.029636 -0.185460 2C 2dxy 0.148003 0.123099 0.361548 0.062433 0.122051 0.106566 2C 1f0 0.001441 -0.008006 -0.018484 0.000511 -0.003011 -0.009603 2C 1f+1 0.009396 -0.004169 0.013807 0.005377 0.002307 0.002051 2C 1f-1 -0.002510 -0.033794 0.001511 -0.000763 0.000998 0.003865 2C 1f+2 -0.009660 0.014719 0.009056 -0.005809 -0.000255 0.007220 2C 1f-2 -0.004630 0.002631 -0.000007 -0.000571 -0.004017 -0.002120 2C 1f+3 -0.002523 -0.031935 -0.014854 -0.003451 -0.008552 -0.005464 2C 1f-3 0.011047 0.022143 0.000055 0.007769 0.006118 -0.004515 3C 1s 0.007500 -0.001985 -0.001508 0.002858 -0.000810 -0.004187 3C 2s 0.011319 -0.004629 -0.003852 0.006961 -0.002502 -0.010921 3C 3s 0.214681 0.014455 -0.011985 -0.000801 0.009803 0.005904 3C 4s -1.412967 0.016030 0.162872 -0.139352 -0.030914 0.235496 3C 5s -3.442196 1.018970 0.859303 -1.710614 -0.832313 2.837296 3C 1pz -0.111839 0.044609 -0.005848 0.082118 0.015328 0.000591 3C 1px -0.058607 0.008982 0.013189 -0.109368 -0.044351 -0.017277 3C 1py 0.122280 0.002916 -0.021202 0.028818 -0.011242 -0.045725 3C 2pz -0.761377 0.178986 -0.005949 0.179608 0.026789 -0.029678 3C 2px -0.515677 0.189336 0.017455 -0.212769 -0.307048 0.043654 3C 2py 1.248582 0.037452 -0.175644 0.257160 -0.134807 -0.297247 3C 3pz -0.920236 0.201769 -0.148063 0.439589 0.202585 0.483297 3C 3px -0.590740 -0.030600 0.294754 -1.214577 -0.718710 -0.592579 3C 3py 1.296248 -0.403001 -0.248369 0.458324 0.168276 -0.963869 3C 1dz2 -0.002562 -0.001429 -0.000356 -0.004460 -0.003291 0.002512 3C 1dxz 0.000262 -0.000602 0.000439 0.002833 0.000196 -0.001496 3C 1dyz -0.007156 0.003799 -0.001312 0.002506 -0.001908 -0.005114 3C 1dx2y2 0.000293 -0.003952 0.001607 -0.003412 0.001332 -0.000177 3C 1dxy -0.001363 -0.001405 0.001500 0.004096 0.004520 0.005292 3C 2dz2 0.020678 0.088204 -0.057146 -0.141987 -0.217452 -0.148081 3C 2dxz -0.433277 0.011159 -0.048795 0.501940 0.291787 -0.025688 3C 2dyz 0.826041 0.030150 -0.071510 0.128726 -0.167682 -0.231067 3C 2dx2y2 0.689783 -0.284040 0.081719 -0.038456 0.243958 0.038889 3C 2dxy 0.563791 0.056802 -0.149294 0.456639 0.093156 0.149912 3C 1f0 0.029830 -0.008696 -0.000179 0.009790 0.013193 0.002014 3C 1f+1 0.025630 -0.007408 0.004622 -0.014258 -0.000968 0.001531 3C 1f-1 0.013950 0.000461 -0.002522 -0.002263 -0.010294 0.001027 3C 1f+2 0.010615 -0.001916 -0.001644 -0.002404 0.000436 0.001997 3C 1f-2 0.025453 0.002133 -0.005619 0.013135 -0.000690 -0.011115 3C 1f+3 -0.012104 -0.007000 0.003119 0.016945 0.018465 0.010549 3C 1f-3 0.020493 0.003280 -0.005583 0.016073 -0.002281 -0.001863 4C 1s -0.006321 -0.012048 0.000190 0.002643 0.001337 -0.001867 4C 2s -0.016944 -0.022064 0.001932 0.006376 0.003355 -0.003844 4C 3s 0.078024 -0.529921 -0.099462 -0.018828 -0.034438 -0.031743 4C 4s 0.004973 4.647298 0.772681 0.022379 0.058116 0.498286 4C 5s 1.527970 3.508042 -0.039118 -0.210797 -0.794954 -0.283988 4C 1pz 0.035047 -0.064684 -0.025567 -0.002043 0.004810 0.016734 4C 1px -0.013708 -0.018253 0.051006 0.011139 -0.016897 -0.030360 4C 1py -0.011309 -0.044761 0.001270 -0.004799 -0.025855 -0.024719 4C 2pz 0.132955 -0.860796 -0.130027 0.019292 0.017493 0.086495 4C 2px -0.150939 -0.281105 -0.005244 -0.142380 -0.563970 -0.197509 4C 2py 0.048617 -0.555733 -0.078415 -0.002601 -0.222213 -0.086483 4C 3pz -0.126508 -1.442728 0.513945 0.579871 0.276102 0.510739 4C 3px -0.458190 -0.484192 1.097053 0.286738 1.750390 0.008717 4C 3py -0.599375 -0.429372 0.886948 0.445802 0.598631 0.289940 4C 1dz2 0.001097 -0.017520 -0.004810 0.000394 -0.003209 -0.002667 4C 1dxz 0.001273 -0.018017 0.000590 -0.001533 0.008412 0.003173 4C 1dyz -0.000527 -0.004341 0.001965 0.004156 0.000762 -0.000379 4C 1dx2y2 -0.000919 0.018069 0.007481 0.000781 0.001990 0.006979 4C 1dxy -0.000335 0.005056 -0.004091 -0.004363 0.002993 -0.002395 4C 2dz2 0.077393 0.319536 -0.112931 -0.020542 0.059144 -0.013378 4C 2dxz -0.055362 0.034047 0.226526 -0.019313 -0.071054 -0.000620 4C 2dyz -0.039350 0.424900 0.231739 -0.049290 0.074779 0.185395 4C 2dx2y2 0.154925 0.197370 0.259382 0.106786 0.037421 -0.002422 4C 2dxy 0.012838 0.122355 -0.371491 -0.193246 -0.241469 -0.189419 4C 1f0 0.000083 -0.017889 -0.002106 -0.001165 -0.001326 0.000766 4C 1f+1 -0.001316 -0.034959 -0.002102 0.002070 0.001554 -0.001106 4C 1f-1 0.005218 -0.038994 -0.004667 0.002194 0.001969 -0.001831 4C 1f+2 0.005507 0.039180 0.004514 0.002456 0.013148 0.005448 4C 1f-2 0.000220 -0.015735 -0.006093 -0.000219 -0.010061 -0.007153 4C 1f+3 0.003188 -0.000714 -0.005918 0.000260 0.008082 0.002184 4C 1f-3 0.000702 -0.024517 -0.005377 0.002991 0.011435 0.001702 5C 1s -0.014821 0.007981 0.000628 -0.002034 -0.002346 0.003538 5C 2s -0.028601 0.020590 0.000762 -0.004519 -0.006534 0.008571 5C 3s -0.519170 -0.054410 0.052289 -0.022097 0.048778 -0.008548 5C 4s 4.486496 -0.312118 -0.128000 0.148214 0.110186 0.203740 5C 5s 3.884342 -1.746474 -0.804117 0.881173 0.984098 -1.568437 5C 1pz -0.029361 0.000234 0.015583 -0.014824 -0.018934 -0.029006 5C 1px -0.005304 0.021061 -0.021837 0.002844 -0.024061 0.154287 5C 1py 0.063579 0.031682 -0.009595 0.005467 -0.027209 0.034740 5C 2pz -0.577182 -0.006551 0.068331 -0.068833 0.219694 -0.070172 5C 2px -0.192773 0.011435 -0.003729 -0.200229 -0.548790 0.731630 5C 2py 0.975846 -0.013012 -0.098052 0.068398 -0.217759 -0.003765 5C 3pz -0.845506 0.365146 0.377348 -0.951548 -1.084063 0.579613 5C 3px -0.399985 0.379675 0.048343 0.033433 1.301142 2.293928 5C 3py 2.058272 -0.030904 -0.307511 0.854232 0.819037 -1.254636 5C 1dz2 -0.004647 0.001023 -0.003380 0.000946 -0.001472 0.004088 5C 1dxz -0.012553 -0.000928 0.006560 -0.007247 -0.000983 -0.004054 5C 1dyz 0.003803 -0.002020 -0.000072 0.005019 -0.000240 -0.008444 5C 1dx2y2 0.025613 -0.000867 0.002303 0.001940 0.004424 -0.004024 5C 1dxy 0.012365 -0.002559 -0.002412 -0.004992 -0.006398 0.002460 5C 2dz2 -0.352058 0.220931 -0.049892 0.324834 0.189620 -0.024110 5C 2dxz 0.063188 0.003882 0.112654 -0.344774 -0.260280 -0.072830 5C 2dyz -0.508424 0.031518 0.133883 -0.185874 -0.080050 0.308437 5C 2dx2y2 -0.118692 -0.005377 0.025696 -0.009073 -0.030949 0.133021 5C 2dxy -0.239994 -0.035405 0.092774 -0.337671 0.029414 -0.154990 5C 1f0 0.011664 0.000950 -0.000867 0.003094 -0.006713 0.011844 5C 1f+1 -0.022000 0.002453 0.004770 -0.002083 0.007279 -0.007777 5C 1f-1 0.004159 -0.001499 -0.000388 -0.004472 -0.004665 0.004265 5C 1f+2 0.026327 0.002360 -0.001601 -0.001162 -0.001940 -0.004403 5C 1f-2 0.035638 -0.001665 -0.002906 0.007287 0.013621 -0.016805 5C 1f+3 -0.046061 0.005849 0.004325 -0.000849 0.005771 -0.003493 5C 1f-3 0.033578 -0.000102 -0.006489 -0.000123 -0.005522 0.000500 6C 1s 0.010448 -0.008265 0.001525 -0.001840 0.002286 0.003834 6C 2s 0.019547 -0.021213 0.003639 -0.003913 0.006390 0.009313 6C 3s 0.458353 0.052403 0.000034 -0.029413 -0.049654 -0.008334 6C 4s -4.346378 0.313582 0.117721 0.147804 -0.139294 0.156462 6C 5s -2.921297 1.819870 -1.078120 0.782342 -0.824484 -1.672972 6C 1pz -0.031238 0.000563 -0.015106 0.012623 -0.019287 0.026157 6C 1px -0.017617 0.023196 0.021079 -0.006653 -0.016834 -0.153771 6C 1py 0.054949 0.032499 -0.005181 -0.008988 -0.023994 -0.035568 6C 2pz -0.439451 -0.002732 0.008262 0.093046 0.205652 0.072169 6C 2px -0.234287 0.026099 -0.080092 0.144980 -0.513581 -0.757124 6C 2py 0.841303 -0.018173 -0.011087 -0.095885 -0.212922 0.000435 6C 3pz 0.288451 0.432232 -0.586249 0.824790 -1.058311 -0.656993 6C 3px 0.166794 0.452576 0.228050 0.093943 1.403937 -2.180792 6C 3py 0.597743 -0.120263 0.447900 -0.779243 0.792074 1.294173 6C 1dz2 0.004269 -0.001037 -0.003611 0.001311 0.001705 0.004266 6C 1dxz 0.010094 0.000788 0.006147 -0.007279 0.000746 -0.003696 6C 1dyz 0.002504 0.002427 -0.000776 0.005007 0.000152 -0.008564 6C 1dx2y2 -0.024241 0.000890 0.002609 0.001588 -0.004830 -0.004383 6C 1dxy -0.008905 0.002865 -0.000663 -0.004218 0.006782 0.002979 6C 2dz2 0.287472 -0.219604 -0.109716 0.296058 -0.197889 -0.045226 6C 2dxz 0.060570 0.001274 0.165902 -0.324229 0.269813 -0.054111 6C 2dyz 0.243222 -0.051655 0.143574 -0.177032 0.060515 0.320637 6C 2dx2y2 0.105243 0.000487 0.009154 -0.012800 0.024838 0.129122 6C 2dxy 0.135106 0.033463 0.077876 -0.343434 0.002585 -0.147778 6C 1f0 0.012162 0.001116 -0.001773 -0.003786 -0.005566 -0.011909 6C 1f+1 -0.016338 0.002574 -0.002533 0.002978 0.007062 0.007937 6C 1f-1 0.004420 -0.001420 -0.000645 0.004000 -0.004702 -0.004362 6C 1f+2 0.023385 0.002119 -0.000719 0.000917 -0.002258 0.004428 6C 1f-2 0.031899 -0.002149 0.003367 -0.006000 0.012667 0.017774 6C 1f+3 -0.036692 0.006076 -0.000452 0.001606 0.005796 0.003578 6C 1f-3 0.024852 -0.000483 0.003857 -0.000606 -0.006251 -0.000578 7C 1s 0.008745 0.012266 -0.000130 0.002283 -0.001494 -0.001971 7C 2s 0.020417 0.022477 0.000893 0.005410 -0.003870 -0.004318 7C 3s 0.065832 0.536531 -0.070281 -0.007815 0.046069 -0.013480 7C 4s -1.075927 -4.701224 0.595173 -0.024220 -0.161569 0.378703 7C 5s -2.045509 -3.558699 0.074557 -0.078651 0.763503 -0.242602 7C 1pz 0.000769 -0.065554 0.022068 0.000515 0.000733 -0.020088 7C 1px 0.023080 -0.018812 -0.052376 -0.012818 -0.006196 0.027812 7C 1py -0.008230 -0.045672 -0.011900 0.001244 -0.024199 0.020767 7C 2pz -0.194749 -0.874219 0.102140 -0.027225 0.018591 -0.112018 7C 2px 0.021331 -0.283089 -0.104280 0.087970 -0.569208 0.151771 7C 2py -0.117160 -0.567470 0.009499 -0.023818 -0.217957 0.054242 7C 3pz -0.340750 -1.467728 -0.447145 -0.551305 0.407832 -0.497897 7C 3px -0.080636 -0.512386 -0.667140 -0.075318 1.924034 0.083890 7C 3py -0.756103 -0.451397 -0.796729 -0.377897 0.826329 -0.280445 7C 1dz2 0.000670 0.017732 -0.004266 0.000745 0.004253 -0.002501 7C 1dxz 0.005707 0.018351 -0.000840 -0.002477 -0.008317 0.003094 7C 1dyz 0.006687 0.004635 0.001777 0.003907 -0.001911 -0.000331 7C 1dx2y2 -0.005455 -0.018556 0.005963 0.000327 -0.003442 0.006373 7C 1dxy 0.000437 -0.004848 -0.004944 -0.004725 -0.001412 -0.002677 7C 2dz2 -0.120344 -0.321418 -0.095441 -0.024469 -0.044028 -0.022259 7C 2dxz 0.054251 -0.045167 0.247311 -0.017695 0.020449 0.003926 7C 2dyz -0.155661 -0.446410 0.180755 -0.057009 -0.106811 0.168250 7C 2dx2y2 -0.037385 -0.204782 0.271580 0.100866 -0.119193 0.001008 7C 2dxy -0.175246 -0.113216 -0.318054 -0.166241 0.338665 -0.175417 7C 1f0 -0.005203 -0.018044 0.001412 0.001045 -0.001686 -0.001281 7C 1f+1 -0.007276 -0.035292 0.001345 -0.002196 0.001517 0.000553 7C 1f-1 -0.008566 -0.039581 0.003093 -0.002540 0.001901 0.000765 7C 1f+2 0.009542 0.039623 -0.000703 -0.001036 0.013856 -0.003732 7C 1f-2 0.000297 -0.015957 0.003347 -0.001138 -0.010913 0.005983 7C 1f+3 0.001428 -0.000790 0.006980 0.000315 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1py 0.017837 0.005284 0.042364 -0.014239 -0.009868 0.003811 33O 2pz 0.028168 -0.050591 0.133597 0.033694 0.172978 -0.040444 33O 2px 0.011080 -0.027915 -0.036311 -0.002296 -0.103350 -0.000914 33O 2py 0.023241 -0.028546 0.152631 -0.044978 0.017353 0.021865 33O 3pz 0.200907 1.703683 -0.998269 -0.431390 -0.696964 0.046385 33O 3px -0.469053 -1.154798 -0.081665 0.218683 -0.162730 0.459305 33O 3py 0.202146 0.435771 -0.283032 0.182341 -0.663742 0.010689 33O 1dz2 0.000078 -0.003710 0.005198 0.002704 -0.004965 0.004823 33O 1dxz 0.001708 0.007393 -0.001068 -0.001275 0.000120 -0.001565 33O 1dyz -0.002787 -0.000642 -0.006770 -0.002679 0.002088 -0.002648 33O 1dx2y2 -0.001733 -0.004769 -0.000259 0.002381 0.000810 0.004262 33O 1dxy 0.001301 0.000608 0.004304 0.001386 -0.003416 0.003244 33O 2dz2 0.002315 -0.012922 0.020882 -0.019476 -0.000424 0.010995 33O 2dxz 0.001314 -0.056891 0.003992 -0.027888 -0.043461 0.004680 33O 2dyz 0.003760 0.028968 -0.044034 -0.026319 -0.006989 0.002053 33O 2dx2y2 0.001092 0.028321 -0.007945 -0.041591 0.026334 -0.002143 33O 2dxy 0.003192 -0.002826 0.004444 0.005474 -0.030964 0.020471 33O 1f0 -0.000098 -0.003517 0.000098 -0.000557 -0.001306 0.000445 33O 1f+1 -0.001320 -0.000705 0.001080 0.001843 -0.002963 -0.000850 33O 1f-1 -0.000772 0.000002 0.000285 0.001728 0.000073 -0.000251 33O 1f+2 0.000883 0.005460 -0.001272 -0.000092 0.002363 -0.000528 33O 1f-2 -0.000531 0.001355 -0.002004 0.001173 0.002240 -0.001979 33O 1f+3 0.000258 0.003113 -0.000933 0.000153 0.001147 0.000509 33O 1f-3 -0.000020 0.000360 -0.002319 -0.000871 -0.000295 -0.001433 34O 1s 0.001934 -0.004254 -0.005052 -0.003754 -0.002020 -0.010388 34O 2s 0.004531 -0.009075 -0.012532 -0.007119 -0.004288 -0.016956 34O 3s -0.011436 -0.009437 0.018061 -0.026390 -0.000800 -0.118362 34O 4s -0.152079 0.244539 0.132142 0.312062 0.141062 1.125490 34O 5s 1.630031 -0.989743 -0.324253 -0.575889 -1.083059 -3.962229 34O 1pz 0.032659 0.005437 -0.029173 -0.037260 0.002305 0.006919 34O 1px -0.026589 -0.002738 0.009993 -0.011897 -0.044613 -0.059130 34O 1py 0.004716 0.003453 0.020566 0.021686 0.021717 -0.031758 34O 2pz 0.044712 0.024857 -0.064195 -0.111670 -0.024824 -0.109203 34O 2px 0.009914 -0.030143 0.001688 -0.059220 -0.182303 -0.165046 34O 2py 0.046775 -0.011485 -0.000694 0.121701 0.112114 0.054239 34O 3pz -0.073261 -0.087837 0.374612 0.053970 0.711078 0.741239 34O 3px 1.666929 -0.166236 -0.140529 0.372753 0.384973 -0.675128 34O 3py -0.801368 0.101493 -0.020090 -1.039192 -0.721808 -0.367549 34O 1dz2 0.005125 -0.002048 -0.003790 0.000880 0.000400 -0.003543 34O 1dxz -0.000804 -0.000615 -0.004726 0.008031 -0.003862 0.001245 34O 1dyz -0.000146 -0.000160 0.003267 -0.005444 0.000799 -0.002843 34O 1dx2y2 -0.006047 0.000682 -0.001119 0.001427 -0.004120 0.006260 34O 1dxy 0.004795 -0.002141 -0.001546 0.003455 -0.001463 -0.001952 34O 2dz2 -0.014954 -0.009254 0.040523 -0.006402 0.011273 0.005174 34O 2dxz -0.007169 -0.004804 -0.016699 0.022837 -0.017691 -0.000889 34O 2dyz -0.021389 -0.000051 0.035377 -0.021527 -0.012381 -0.076152 34O 2dx2y2 0.050177 -0.005084 0.017242 0.026203 -0.053410 -0.036404 34O 2dxy -0.014779 -0.008173 -0.019593 0.005199 0.014384 0.010169 34O 1f0 0.000543 -0.000977 -0.001117 0.001763 0.001316 0.000222 34O 1f+1 -0.002738 -0.000894 -0.000217 0.000454 0.001582 -0.000505 34O 1f-1 0.000614 -0.000214 -0.000453 0.000149 -0.000301 0.001241 34O 1f+2 -0.001534 -0.000308 -0.000586 -0.002422 0.003180 0.000805 34O 1f-2 -0.000499 -0.001093 0.000304 0.000487 -0.000724 0.000367 34O 1f+3 -0.005163 -0.000219 -0.000121 -0.000000 0.002177 0.000635 34O 1f-3 0.000470 -0.001168 -0.001949 -0.000096 -0.001310 0.003020 35O 1s 0.000728 0.000502 -0.007251 0.002787 -0.008954 -0.002134 35O 2s 0.000751 0.002017 -0.012579 0.007694 -0.019611 -0.004477 35O 3s 0.013957 -0.027178 -0.071391 -0.025914 -0.008439 -0.010557 35O 4s -0.148459 0.001010 0.733708 0.012838 0.472127 0.175783 35O 5s 0.901483 1.187983 -2.143551 -0.045631 -1.938620 -0.282822 35O 1pz 0.003060 -0.006061 -0.005455 0.016591 -0.019563 -0.029225 35O 1px 0.019738 -0.031019 0.002266 -0.011527 -0.041148 0.004841 35O 1py -0.011375 0.012430 -0.057669 -0.002942 -0.016368 0.018005 35O 2pz 0.012681 -0.074588 -0.126433 -0.004687 -0.091087 -0.089826 35O 2px 0.074897 0.007358 -0.018056 -0.002604 -0.162792 -0.001725 35O 2py -0.024846 0.037622 -0.210959 -0.006375 -0.095556 0.037827 35O 3pz -0.000157 0.710755 1.113050 0.038495 0.581221 0.594497 35O 3px 0.220582 1.214670 -0.167106 0.176167 -0.199075 0.250122 35O 3py 0.347351 0.702422 0.374683 0.096309 0.645733 -0.037007 35O 1dz2 -0.000555 0.002705 -0.001057 -0.001788 0.001470 -0.002094 35O 1dxz -0.001637 -0.001398 -0.003733 -0.001253 0.002879 -0.002787 35O 1dyz -0.001708 -0.001946 0.002973 0.001548 0.001342 0.000994 35O 1dx2y2 -0.002627 -0.001442 -0.005281 -0.005026 0.004431 -0.004163 35O 1dxy -0.001843 -0.006310 0.007657 0.000160 -0.002824 0.001249 35O 2dz2 -0.017784 -0.037269 0.009972 0.039666 0.036588 -0.007200 35O 2dxz 0.000838 0.006393 -0.019453 -0.013333 -0.011724 0.002323 35O 2dyz -0.015304 0.018804 0.027847 0.002309 0.015514 -0.003258 35O 2dx2y2 -0.004586 0.026265 -0.014178 -0.008088 0.003621 -0.003694 35O 2dxy 0.008055 0.030470 0.028406 0.030179 -0.029419 0.013052 35O 1f0 0.000476 0.001143 -0.000631 -0.001616 0.000023 0.001438 35O 1f+1 -0.000939 -0.004900 0.000293 0.000052 0.002414 -0.000813 35O 1f-1 0.000681 -0.001386 0.000837 -0.000709 -0.000669 -0.001254 35O 1f+2 0.000056 -0.001274 0.000699 0.000944 -0.001305 0.000070 35O 1f-2 -0.000819 -0.001194 -0.000356 -0.000174 -0.000011 -0.000264 35O 1f+3 -0.002166 -0.002061 -0.003175 -0.001241 0.000940 0.000388 35O 1f-3 0.000220 -0.004499 0.000871 0.000503 0.001485 0.000927 264 265 266 267 268 269 1.04808 1.05237 1.05425 1.05717 1.07334 1.09156 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.002161 0.001914 0.000222 0.000499 -0.000024 0.008102 0Cu 2s -0.006709 -0.005696 -0.000641 -0.002804 0.000366 -0.018519 0Cu 3s 0.017617 0.016021 0.001891 0.001934 0.000300 0.077315 0Cu 4s 0.037244 0.029648 0.003301 0.025019 -0.004231 0.054465 0Cu 5s -0.431483 -0.410799 -0.132917 -0.049033 0.017282 -0.872481 0Cu 6s 0.177908 0.159207 0.115433 0.397524 -0.093288 -0.138680 0Cu 1pz -0.015665 -0.007875 -0.011633 0.001581 -0.001748 -0.005654 0Cu 1px -0.002577 0.000088 -0.003852 0.002641 -0.002463 0.017989 0Cu 1py -0.004337 -0.003027 -0.000149 0.011117 0.000672 0.003109 0Cu 2pz 0.050641 0.025480 0.038980 -0.007813 0.005862 0.017710 0Cu 2px 0.008196 -0.000424 0.013431 -0.007151 0.007505 -0.057223 0Cu 2py 0.013652 0.009577 -0.001627 -0.037421 -0.002244 -0.010086 0Cu 3pz -0.018659 -0.009616 -0.039439 0.035877 -0.005415 -0.002723 0Cu 3px -0.000519 0.002882 -0.019240 -0.011310 0.000951 0.021826 0Cu 3py 0.000520 -0.000107 0.026239 0.040837 0.001935 0.007017 0Cu 1dz2 0.031246 0.120270 -0.004347 0.002685 -0.044335 -0.001831 0Cu 1dxz -0.138246 -0.025456 0.009274 -0.016544 0.000407 0.033496 0Cu 1dyz 0.025150 -0.019224 0.006313 -0.002736 -0.065022 -0.001893 0Cu 1dx2y2 -0.067596 0.045325 0.010970 0.019933 -0.025669 -0.031752 0Cu 1dxy -0.017183 -0.003514 -0.004383 -0.007627 -0.034559 0.007259 0Cu 2dz2 0.034561 0.085841 -0.008116 0.007954 -0.012813 0.001740 0Cu 2dxz -0.109195 -0.024865 0.013466 -0.015946 -0.001866 0.029535 0Cu 2dyz 0.019926 -0.015467 0.006884 -0.000823 0.009529 -0.000383 0Cu 2dx2y2 -0.051946 0.026023 0.013056 0.011979 -0.010066 -0.031449 0Cu 2dxy -0.015406 -0.008265 -0.010009 -0.016671 -0.003011 0.001440 0Cu 3dz2 -0.209863 -0.489467 0.054242 -0.058484 -0.063159 -0.047120 0Cu 3dxz 0.605351 0.122113 -0.087221 0.088824 0.029595 -0.218904 0Cu 3dyz -0.136507 0.131850 -0.030425 0.005930 -0.412628 -0.011723 0Cu 3dx2y2 0.319931 -0.128596 -0.075366 -0.050640 0.005863 0.258306 0Cu 3dxy 0.096586 0.074052 0.073219 0.118778 -0.127377 0.023677 0Cu 4pz -0.434576 -0.213509 0.213786 -0.594195 -0.010535 -0.177035 0Cu 4px -0.132946 -0.050566 0.212783 0.054647 -0.069934 0.109538 0Cu 4py -0.315863 -0.198121 -0.595381 -0.365923 0.029734 -0.105420 0Cu 4dz2 0.622448 0.483203 -0.030810 -0.199606 -0.332173 -0.365640 0Cu 4dxz -0.054584 -0.021768 0.152453 -0.604919 0.299894 -0.160332 0Cu 4dyz 2.232616 1.115233 0.055095 0.226119 -1.135718 -0.298306 0Cu 4dx2y2 0.411566 0.382258 0.020971 0.699060 -0.162795 -0.075183 0Cu 4dxy 0.950259 0.577724 -0.216330 0.061947 -0.376457 -0.243179 0Cu 1f0 -0.000258 0.000474 0.001940 0.000039 -0.000133 0.000322 0Cu 1f+1 -0.001493 -0.001225 0.000761 0.000302 -0.000137 -0.000125 0Cu 1f-1 0.001202 0.000697 -0.000488 0.002887 -0.000234 -0.000128 0Cu 1f+2 0.000023 -0.000131 0.002093 0.000510 -0.000196 -0.000620 0Cu 1f-2 -0.000744 -0.000745 0.000698 0.001474 0.000571 0.000010 0Cu 1f+3 -0.000331 0.000028 -0.000820 0.001317 -0.000630 -0.000543 0Cu 1f-3 -0.000024 0.000199 0.000010 0.000013 -0.000593 -0.000429 1Cu 1s 0.002153 0.001916 -0.000108 -0.000613 0.000108 0.008124 1Cu 2s -0.006597 -0.005703 0.000278 0.003166 -0.000532 -0.018874 1Cu 3s 0.017694 0.016029 -0.000980 -0.002856 0.000546 0.077003 1Cu 4s 0.035940 0.029677 -0.001180 -0.027090 0.004405 0.058570 1Cu 5s -0.440897 -0.411408 0.101017 0.071219 -0.019982 -0.836168 1Cu 6s 0.177108 0.157736 -0.098579 -0.401120 0.105420 -0.134417 1Cu 1pz 0.015967 0.008624 -0.011020 0.001836 -0.001739 0.005952 1Cu 1px 0.003136 0.000325 -0.003990 0.002708 -0.002459 -0.018328 1Cu 1py 0.003900 0.002808 0.000941 0.011642 0.000911 -0.003362 1Cu 2pz -0.051701 -0.027960 0.037083 -0.008514 0.005835 -0.018633 1Cu 2px -0.009907 -0.000916 0.013891 -0.007351 0.007508 0.058162 1Cu 2py -0.012155 -0.008798 -0.005064 -0.039102 -0.003019 0.010888 1Cu 3pz 0.020266 0.011732 -0.040103 0.034267 -0.005496 0.002721 1Cu 3px 0.000403 -0.002056 -0.019757 -0.011578 0.000736 -0.020463 1Cu 3py -0.002382 -0.001173 0.026297 0.041355 0.002250 -0.007212 1Cu 1dz2 0.031967 0.118106 0.008166 -0.003204 0.046782 -0.003004 1Cu 1dxz -0.137103 -0.025048 -0.012175 0.016561 -0.000147 0.032475 1Cu 1dyz 0.026128 -0.019919 -0.005773 0.002984 0.064645 -0.000830 1Cu 1dx2y2 -0.067689 0.044566 -0.010727 -0.019814 0.027468 -0.032069 1Cu 1dxy -0.017342 -0.004625 0.003294 0.007438 0.033803 0.007237 1Cu 2dz2 0.034716 0.084559 0.011251 -0.008144 0.014296 0.000996 1Cu 2dxz -0.108493 -0.024469 -0.016222 0.015398 0.001782 0.029191 1Cu 2dyz 0.020466 -0.014170 -0.006366 0.000876 -0.009516 0.000091 1Cu 2dx2y2 -0.051406 0.025959 -0.013041 -0.011920 0.011298 -0.032418 1Cu 2dxy -0.015849 -0.008709 0.008683 0.016481 0.002341 0.001000 1Cu 3dz2 -0.208774 -0.486025 -0.073021 0.059725 0.055157 -0.042728 1Cu 3dxz 0.602187 0.120505 0.102810 -0.083003 -0.028677 -0.218347 1Cu 3dyz -0.137047 0.113199 0.027850 -0.005266 0.412652 -0.012167 1Cu 3dx2y2 0.315610 -0.130316 0.076141 0.049115 -0.012710 0.265745 1Cu 3dxy 0.099944 0.072444 -0.063548 -0.117270 0.131498 0.028318 1Cu 4pz 0.426787 0.211156 0.272604 -0.528474 -0.004861 0.178471 1Cu 4px 0.140668 0.051067 0.217294 0.067684 -0.066612 -0.114257 1Cu 4py 0.330980 0.213870 -0.520418 -0.344208 0.036863 0.103666 1Cu 4dz2 0.648069 0.460939 0.057065 0.189807 0.345578 -0.431916 1Cu 4dxz -0.021750 -0.021430 -0.148338 0.620517 -0.284465 -0.264234 1Cu 4dyz 2.245842 1.037740 0.047670 -0.201216 1.136406 -0.347005 1Cu 4dx2y2 0.348767 0.368876 0.010681 -0.696724 0.167068 0.080022 1Cu 4dxy 0.936435 0.546829 0.259309 -0.069762 0.374918 -0.201065 1Cu 1f0 0.000114 -0.000546 0.001973 0.000144 -0.000142 -0.000279 1Cu 1f+1 0.001517 0.001204 0.000856 0.000331 -0.000106 0.000100 1Cu 1f-1 -0.001196 -0.000646 -0.000612 0.002857 -0.000242 0.000129 1Cu 1f+2 -0.000050 0.000057 0.002161 0.000590 -0.000181 0.000559 1Cu 1f-2 0.000730 0.000676 0.000731 0.001501 0.000592 -0.000022 1Cu 1f+3 0.000422 0.000045 -0.000842 0.001267 -0.000622 0.000520 1Cu 1f-3 0.000037 -0.000167 0.000002 -0.000032 -0.000602 0.000403 2C 1s 0.002183 -0.000641 0.001030 0.000292 -0.000438 0.007501 2C 2s 0.005855 -0.003072 0.003160 0.003695 -0.001017 0.013729 2C 3s -0.053985 0.021418 -0.024969 -0.051280 -0.002804 0.169630 2C 4s 0.093582 -0.008977 0.016641 0.287275 0.051758 -1.293805 2C 5s -1.181410 -0.605395 1.468637 -2.739227 -0.321522 -2.794513 2C 1pz 0.010973 -0.010064 0.012327 -0.010348 -0.003926 -0.103096 2C 1px 0.017403 -0.002388 0.002879 -0.025313 0.019305 -0.040183 2C 1py -0.036544 0.007590 0.001088 -0.007491 0.009240 -0.025819 2C 2pz 0.065286 0.061150 -0.197894 0.115694 0.105528 -0.926851 2C 2px 0.132273 0.161520 -0.170685 -0.159550 -0.202249 -0.099316 2C 2py 0.073448 -0.287164 0.382274 0.398459 0.010811 -0.731478 2C 3pz -0.081689 -0.214040 0.559417 -0.445128 -0.178015 -1.237749 2C 3px -0.338848 -0.296635 0.185914 -0.203504 0.417897 -0.464983 2C 3py -0.586015 0.016437 0.050008 -0.668853 0.036312 -0.114311 2C 1dz2 -0.003747 0.006555 -0.004358 -0.003694 -0.003050 0.007421 2C 1dxz -0.006268 -0.001776 0.001628 -0.002197 0.004870 0.003286 2C 1dyz 0.004245 -0.001282 0.002347 -0.002670 -0.000805 0.003240 2C 1dx2y2 -0.002372 0.008352 -0.011428 -0.001786 -0.000451 0.001799 2C 1dxy -0.002163 0.001931 -0.004806 -0.000827 0.004458 0.001426 2C 2dz2 0.290314 -0.454541 0.550329 0.531532 -0.040621 -0.673529 2C 2dxz -0.007501 -0.485591 0.545673 0.417137 0.201252 -0.427898 2C 2dyz -0.043419 0.374153 -0.561380 -0.186130 0.003010 -0.323104 2C 2dx2y2 0.160864 -0.029404 0.030686 -0.122148 -0.013330 0.012850 2C 2dxy -0.080423 0.113758 -0.250756 -0.016753 0.133327 -0.121921 2C 1f0 0.007831 -0.009026 0.013144 0.003026 0.001263 -0.008372 2C 1f+1 0.002057 0.012165 -0.015610 -0.003370 -0.002366 -0.009927 2C 1f-1 0.002956 -0.009866 0.012055 0.009435 0.007487 -0.026522 2C 1f+2 0.000368 -0.024740 0.030437 0.018321 0.002225 0.004043 2C 1f-2 0.008145 -0.004182 0.013741 -0.000343 -0.008999 -0.003024 2C 1f+3 0.005246 -0.005197 0.004983 0.007634 -0.004435 -0.014818 2C 1f-3 -0.003434 0.024955 -0.029404 -0.023622 -0.000930 0.013481 3C 1s 0.000859 0.003767 0.000230 0.000865 -0.000329 0.006818 3C 2s 0.002006 0.010574 -0.002570 0.002319 -0.000618 0.011669 3C 3s 0.041049 -0.012730 0.054250 -0.003200 -0.011855 0.171475 3C 4s -0.223154 -0.225415 -0.324790 -0.081598 0.098335 -1.262594 3C 5s -0.792682 -1.196190 2.814682 1.173964 -0.087389 -2.477650 3C 1pz 0.012952 -0.025290 -0.010227 -0.001083 0.015869 -0.027535 3C 1px 0.014933 -0.001946 0.002622 -0.005751 -0.011009 -0.024739 3C 1py 0.049178 0.027488 -0.017989 -0.011701 -0.004414 0.104135 3C 2pz -0.149663 0.163207 -0.441209 0.376375 -0.022255 -0.778805 3C 2px 0.011589 0.045663 -0.202672 -0.000565 0.290024 -0.365775 3C 2py 0.240286 0.302241 0.095766 0.262356 0.001996 0.782268 3C 3pz 0.158248 -0.324661 0.574035 0.025786 0.135423 -0.098937 3C 3px 0.171713 -0.000667 0.356640 -0.039783 -0.378451 -0.175425 3C 3py 0.393139 0.295865 -0.463837 -0.509021 -0.099477 1.245655 3C 1dz2 -0.002880 0.008329 -0.001713 0.009365 0.002848 -0.004208 3C 1dxz -0.003759 0.005107 -0.000334 0.008809 -0.003610 -0.001441 3C 1dyz 0.003044 -0.001142 -0.002791 -0.001456 -0.001115 -0.004821 3C 1dx2y2 -0.005605 -0.000076 -0.002413 -0.001919 -0.004198 -0.003205 3C 1dxy -0.000254 0.000183 -0.002553 0.001044 0.003680 -0.003425 3C 2dz2 0.321393 -0.187917 0.233547 -0.375633 0.118375 0.416692 3C 2dxz -0.029092 -0.037860 -0.113746 0.109755 -0.119260 -0.188365 3C 2dyz -0.008000 0.518141 -0.186640 0.663810 -0.087798 0.123941 3C 2dx2y2 0.165934 -0.480587 0.657647 -0.610774 -0.196918 0.757261 3C 2dxy 0.016249 -0.000304 0.109050 0.046218 0.133506 0.308303 3C 1f0 0.003180 -0.011776 0.014272 -0.014112 -0.008048 0.021370 3C 1f+1 0.008850 -0.022886 0.027272 -0.031308 -0.000126 0.026304 3C 1f-1 -0.001413 0.016277 -0.007186 0.019108 0.006912 -0.001409 3C 1f+2 0.007624 -0.003344 0.002214 -0.011056 0.003595 0.012567 3C 1f-2 -0.000565 0.020455 -0.009512 0.025284 -0.008568 0.004748 3C 1f+3 -0.012588 -0.009460 0.002403 0.001399 -0.003237 -0.012187 3C 1f-3 0.004752 0.011130 -0.002674 0.012705 0.005868 0.007034 4C 1s 0.002434 -0.001041 0.008760 -0.011433 -0.000179 -0.012846 4C 2s 0.004484 -0.004313 0.022629 -0.030105 -0.000714 -0.030115 4C 3s 0.103313 0.101217 -0.098741 0.231865 0.012083 -0.130296 4C 4s -0.960969 -0.467266 -0.168359 -0.905643 -0.004561 1.322870 4C 5s -1.637904 0.247328 -2.918434 2.829750 0.127321 3.233566 4C 1pz -0.069797 0.028067 -0.060858 0.064864 0.051389 -0.051590 4C 1px 0.102545 0.103123 -0.022256 -0.007848 -0.160715 -0.011916 4C 1py 0.057924 -0.082218 0.031363 0.083635 -0.026122 -0.077911 4C 2pz -0.243987 -0.225269 -0.193184 0.358629 0.103513 -0.780559 4C 2px 0.502692 0.280707 -0.037411 -0.096249 -0.075284 -0.245034 4C 2py 0.115488 -0.102525 -0.010734 0.203448 0.031111 -0.642805 4C 3pz -2.451614 -0.303118 0.007445 -1.117640 -0.187642 -0.891816 4C 3px 0.552856 0.619671 -0.182217 -0.081776 -0.149725 -0.148205 4C 3py -0.858989 -0.444943 0.553513 -0.089713 -0.120465 -1.553228 4C 1dz2 0.003734 0.005994 -0.000025 -0.006487 -0.005474 -0.004064 4C 1dxz -0.002710 -0.000654 0.001251 0.002796 0.009324 -0.003925 4C 1dyz 0.004149 -0.000940 0.002605 -0.005946 -0.000661 -0.002974 4C 1dx2y2 -0.005281 -0.000060 -0.005283 -0.006581 -0.000911 0.006591 4C 1dxy -0.008361 -0.004032 -0.002016 -0.006341 0.010911 0.001776 4C 2dz2 0.078657 -0.328842 0.367098 0.159825 0.103937 0.171725 4C 2dxz 0.267804 -0.020452 0.238946 0.017972 -0.186502 -0.064135 4C 2dyz -0.252101 0.189313 -0.292915 -0.040423 -0.058872 0.788840 4C 2dx2y2 0.112617 -0.290778 0.164865 0.284990 -0.030741 -0.178199 4C 2dxy 0.034131 -0.009640 -0.022508 -0.032577 -0.046833 0.151911 4C 1f0 -0.000122 0.013944 -0.005753 -0.001675 0.000290 -0.007930 4C 1f+1 0.007931 0.016402 -0.002761 -0.002615 -0.001993 -0.011900 4C 1f-1 -0.000162 -0.001810 -0.004306 0.020009 0.004737 -0.026216 4C 1f+2 -0.019745 -0.004996 -0.005460 -0.007574 0.005003 0.022203 4C 1f-2 0.010801 0.003397 -0.002336 0.003674 -0.004990 -0.008584 4C 1f+3 -0.009097 -0.002675 -0.000986 0.002207 0.005434 -0.000988 4C 1f-3 0.000936 -0.005353 0.002913 0.003478 0.006949 -0.005945 5C 1s -0.003498 -0.001065 0.011229 0.008498 0.000365 -0.011794 5C 2s -0.007113 -0.000627 0.029937 0.022482 0.000362 -0.027917 5C 3s -0.103856 -0.123025 -0.260044 -0.140056 0.027042 -0.101785 5C 4s 0.684094 0.450348 1.064589 0.155401 -0.198246 1.123927 5C 5s 2.757956 1.010534 -2.787970 -2.520407 -0.212684 2.454928 5C 1pz -0.058145 0.079719 -0.085781 0.027940 -0.044917 -0.067729 5C 1px 0.042089 0.028662 -0.050007 -0.009789 0.169291 -0.027461 5C 1py -0.017594 0.072766 0.055476 0.067825 0.034112 0.056730 5C 2pz -0.201336 -0.002483 -0.237291 0.044694 -0.024871 -0.568936 5C 2px 0.252662 0.095546 -0.137817 -0.140184 0.173510 -0.285854 5C 2py 0.133892 0.082241 0.359706 0.147833 -0.010444 0.846022 5C 3pz 0.041864 -0.207392 0.101285 0.343810 -0.013891 -1.520754 5C 3px 0.536848 -0.165398 0.232230 0.405438 0.024774 -0.717993 5C 3py -0.800124 0.957172 -1.246821 0.268959 0.084855 1.024145 5C 1dz2 -0.003500 0.001414 -0.010379 0.002229 0.005562 -0.001795 5C 1dxz -0.002138 0.001210 -0.004083 0.003393 -0.007329 -0.004001 5C 1dyz 0.002492 -0.000634 -0.006740 -0.002167 -0.005204 0.000779 5C 1dx2y2 0.001358 0.004379 0.000620 0.000069 -0.009021 0.006238 5C 1dxy 0.007849 0.004529 -0.002171 -0.002029 0.008930 0.003075 5C 2dz2 0.011702 -0.416152 0.206364 -0.276355 -0.007334 0.004979 5C 2dxz 0.222789 -0.137586 0.178791 -0.194954 0.032474 0.250124 5C 2dyz -0.319652 0.024929 -0.064210 0.266679 0.103104 -0.666785 5C 2dx2y2 0.192027 -0.155450 0.021497 -0.340774 0.119176 -0.092119 5C 2dxy -0.083869 -0.066288 0.004862 -0.052374 -0.180105 -0.274368 5C 1f0 0.000584 0.000642 0.011370 0.002308 0.005988 0.014246 5C 1f+1 -0.016465 -0.001723 -0.002397 0.003441 -0.006096 -0.002652 5C 1f-1 0.007238 -0.007256 0.005434 -0.007628 0.002954 0.005528 5C 1f+2 0.004027 -0.001079 0.014374 0.003631 -0.001543 0.016563 5C 1f-2 0.004430 0.003565 0.011737 0.003794 -0.011346 0.015978 5C 1f+3 -0.013123 -0.014303 -0.009316 -0.004343 -0.000839 -0.016986 5C 1f-3 0.008745 0.020105 -0.000592 0.004905 0.001198 0.009349 6C 1s -0.002897 -0.000500 -0.011253 -0.008471 -0.000582 -0.011743 6C 2s -0.005623 0.000748 -0.029881 -0.022410 -0.000825 -0.027829 6C 3s -0.108623 -0.126085 0.252704 0.139639 -0.030068 -0.098827 6C 4s 0.679432 0.440223 -1.035607 -0.145456 0.215807 1.105213 6C 5s 2.565918 0.833399 2.871198 2.495284 0.261183 2.441026 6C 1pz 0.059193 -0.076167 -0.087428 0.028690 -0.047885 0.067924 6C 1px -0.039691 -0.030124 -0.051805 -0.012772 0.169345 0.027409 6C 1py 0.015475 -0.074541 0.053254 0.067822 0.032018 -0.055802 6C 2pz 0.212116 0.009543 -0.233752 0.042933 -0.026650 0.559619 6C 2px -0.255327 -0.094018 -0.145768 -0.149645 0.172751 0.307610 6C 2py -0.150527 -0.092148 0.355084 0.152781 -0.010607 -0.838247 6C 3pz -0.074906 0.190944 0.090095 0.329232 0.023850 1.548524 6C 3px -0.550549 0.151353 0.231831 0.374022 0.064547 0.659732 6C 3py 0.872243 -0.878348 -1.252093 0.307849 -0.009643 -1.039020 6C 1dz2 -0.003739 0.001370 0.010228 -0.002391 -0.005640 -0.001723 6C 1dxz -0.001933 0.000928 0.004346 -0.003296 0.007289 -0.003948 6C 1dyz 0.002266 -0.001002 0.006803 0.002040 0.005363 0.000801 6C 1dx2y2 0.001119 0.003861 -0.000397 -0.000055 0.009227 0.006240 6C 1dxy 0.007703 0.004477 0.002581 0.002206 -0.008817 0.002905 6C 2dz2 0.018313 -0.403747 -0.227689 0.277709 -0.008469 0.010384 6C 2dxz 0.230466 -0.134548 -0.166737 0.197989 -0.038954 0.241113 6C 2dyz -0.311046 0.032917 0.059772 -0.263488 -0.104863 -0.665176 6C 2dx2y2 0.190089 -0.152435 -0.022089 0.345127 -0.128036 -0.098016 6C 2dxy -0.081695 -0.068731 -0.000029 0.054046 0.175054 -0.268897 6C 1f0 -0.001210 -0.001307 0.011567 0.002250 0.005939 -0.013839 6C 1f+1 0.016298 0.001688 -0.002066 0.003501 -0.006103 0.002083 6C 1f-1 -0.007265 0.007110 0.005473 -0.007737 0.003222 -0.005336 6C 1f+2 -0.004253 0.000943 0.014179 0.003539 -0.001536 -0.016682 6C 1f-2 -0.004280 -0.003256 0.011480 0.003945 -0.011590 -0.016332 6C 1f+3 0.013315 0.014399 -0.008664 -0.004428 -0.000293 0.016291 6C 1f-3 -0.008153 -0.019496 -0.001552 0.004795 0.000521 -0.009259 7C 1s 0.002561 -0.000709 -0.008650 0.011431 0.000282 -0.012906 7C 2s 0.004876 -0.003496 -0.022468 0.030114 0.001052 -0.030303 7C 3s 0.099849 0.100613 0.105374 -0.232174 -0.016802 -0.128058 7C 4s -0.954293 -0.490986 0.119212 0.916849 0.042503 1.312541 7C 5s -1.662282 0.123768 2.875709 -2.873226 -0.206469 3.215305 7C 1pz 0.073394 -0.026043 -0.058197 0.065509 0.050646 0.052250 7C 1px -0.102552 -0.100160 -0.032845 -0.010227 -0.162551 0.007948 7C 1py -0.060876 0.080191 0.031604 0.083121 -0.023638 0.076898 7C 2pz 0.259948 0.232887 -0.179657 0.359722 0.114342 0.777778 7C 2px -0.509592 -0.281090 -0.059349 -0.098999 -0.078316 0.260175 7C 2py -0.115173 0.101553 -0.011472 0.203047 0.036553 0.647443 7C 3pz 2.480495 0.309545 0.101529 -1.144045 -0.274580 0.897254 7C 3px -0.487896 -0.619282 -0.241884 -0.113387 -0.171455 0.064818 7C 3py 0.851177 0.407286 0.575744 -0.117333 -0.186437 1.520409 7C 1dz2 0.003636 0.005959 0.000495 0.006417 0.005337 -0.003892 7C 1dxz -0.002989 -0.000451 -0.001590 -0.002722 -0.009514 -0.004081 7C 1dyz 0.004217 -0.000908 -0.002526 0.006047 0.000707 -0.003123 7C 1dx2y2 -0.005330 -0.000502 0.005047 0.006777 0.001111 0.006290 7C 1dxy -0.008640 -0.003726 0.001456 0.006060 -0.010868 0.002035 7C 2dz2 0.094270 -0.316446 -0.378020 -0.168999 -0.114934 0.176650 7C 2dxz 0.280193 -0.012251 -0.223591 -0.004974 0.186900 -0.072620 7C 2dyz -0.258259 0.176924 0.296484 0.051430 0.063114 0.781506 7C 2dx2y2 0.115766 -0.285220 -0.159189 -0.271112 0.025628 -0.184746 7C 2dxy 0.040034 -0.013290 0.005983 0.006858 0.040891 0.162196 7C 1f0 0.000576 -0.013588 -0.005872 -0.001657 -0.000067 0.008119 7C 1f+1 -0.008046 -0.016718 -0.003972 -0.002727 -0.002303 0.011634 7C 1f-1 0.000476 0.001786 -0.004298 0.020031 0.004896 0.026173 7C 1f+2 0.020066 0.005183 -0.004865 -0.007378 0.004877 -0.022526 7C 1f-2 -0.010996 -0.003362 -0.002981 0.003898 -0.004832 0.008443 7C 1f+3 0.009140 0.002398 -0.000735 0.002622 0.005424 0.000402 7C 1f-3 -0.000770 0.004911 0.003085 0.003544 0.007352 0.005427 8C 1s 0.000814 0.003717 -0.000093 -0.000982 0.000465 0.006777 8C 2s 0.001827 0.010397 0.002971 -0.002613 0.000958 0.011593 8C 3s 0.040811 -0.014145 -0.054408 0.003716 0.013115 0.170590 8C 4s -0.221291 -0.216467 0.315331 0.087117 -0.113193 -1.256194 8C 5s -0.619427 -1.035246 -2.853855 -1.118475 -0.040123 -2.478252 8C 1pz -0.013715 0.023412 -0.008677 -0.002327 0.016429 0.026675 8C 1px -0.015178 0.003421 0.000623 -0.005694 -0.010764 0.025803 8C 1py -0.047316 -0.025137 -0.020000 -0.011095 -0.005479 -0.103271 8C 2pz 0.148642 -0.157736 -0.441250 0.378280 -0.029072 0.777939 8C 2px -0.000509 -0.043865 -0.212935 -0.011516 0.291173 0.354178 8C 2py -0.238768 -0.295676 0.080693 0.267334 -0.012273 -0.778709 8C 3pz -0.191867 0.279802 0.593806 0.012859 0.158142 0.088285 8C 3px -0.189609 0.004478 0.325429 -0.037783 -0.369213 0.199091 8C 3py -0.354667 -0.257672 -0.478488 -0.493657 -0.129801 -1.240010 8C 1dz2 -0.002945 0.008386 0.002110 -0.009466 -0.002522 -0.004159 8C 1dxz -0.003591 0.005049 0.000250 -0.008767 0.003907 -0.001453 8C 1dyz 0.003042 -0.001165 0.002849 0.001402 0.001127 -0.004833 8C 1dx2y2 -0.005721 -0.000255 0.002240 0.001895 0.004258 -0.003148 8C 1dxy -0.000325 0.000134 0.002400 -0.000816 -0.003618 -0.003386 8C 2dz2 0.316824 -0.177838 -0.219999 0.373565 -0.126759 0.418130 8C 2dxz -0.022970 -0.042000 0.091567 -0.106891 0.124004 -0.192846 8C 2dyz -0.006457 0.507289 0.205489 -0.674654 0.110320 0.115961 8C 2dx2y2 0.181247 -0.467499 -0.675785 0.611141 0.176487 0.745650 8C 2dxy 0.016485 0.001833 -0.123919 -0.034269 -0.132569 0.319951 8C 1f0 -0.003671 0.012039 0.015680 -0.014507 -0.007564 -0.021542 8C 1f+1 -0.009016 0.021989 0.027073 -0.031247 0.001073 -0.025998 8C 1f-1 0.001491 -0.016446 -0.008010 0.019479 0.006381 0.001391 8C 1f+2 -0.007297 0.003357 0.001869 -0.011008 0.003893 -0.012121 8C 1f-2 0.000588 -0.019633 -0.009954 0.025234 -0.009565 -0.004680 8C 1f+3 0.011865 0.009383 0.004038 0.000964 -0.002986 0.012418 8C 1f-3 -0.004844 -0.011185 -0.002809 0.013008 0.005165 -0.006678 9C 1s 0.002224 -0.000624 -0.000990 -0.000354 0.000460 0.007451 9C 2s 0.005946 -0.002984 -0.003080 -0.003877 0.001056 0.013578 9C 3s -0.051936 0.020224 0.023643 0.052296 0.002335 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0.005087 0.001249 -0.004168 0.001267 9C 2dz2 0.311397 -0.423050 -0.527273 -0.512319 0.023294 -0.663384 9C 2dxz 0.009864 -0.470923 -0.597989 -0.445401 -0.224679 -0.446909 9C 2dyz -0.061053 0.345101 0.551910 0.162611 0.000016 -0.320366 9C 2dx2y2 0.180444 -0.039107 -0.054559 0.092659 0.018854 0.017243 9C 2dxy -0.106998 0.118458 0.276385 0.057398 -0.117191 -0.138716 9C 1f0 -0.009378 0.009312 0.014733 0.004866 0.001797 0.007879 9C 1f+1 -0.001135 -0.012231 -0.017192 -0.005184 -0.003683 0.009918 9C 1f-1 -0.002269 0.008464 0.010872 0.008554 0.008104 0.026973 9C 1f+2 -0.000848 0.023110 0.029995 0.017750 0.003212 -0.002919 9C 1f-2 -0.008629 0.004875 0.014995 0.000475 -0.008350 0.003050 9C 1f+3 -0.006276 0.006327 0.006723 0.009884 -0.003615 0.015588 9C 1f-3 0.003865 -0.023193 -0.029773 -0.022356 -0.002202 -0.012475 10H 1s 0.012175 0.024731 -0.016520 -0.016796 -0.010370 0.015157 10H 2s -0.144074 -0.463186 0.487834 0.707566 0.217623 -0.311979 10H 3s 0.021832 0.208074 -0.251068 0.008308 -0.190349 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0.097966 -0.058588 0.173667 29O 1dz2 -0.003902 -0.001771 0.000456 0.000111 -0.001079 0.001268 29O 1dxz 0.003303 0.001924 -0.000894 0.001655 -0.000462 -0.000353 29O 1dyz -0.002524 -0.001347 -0.000677 -0.000421 -0.001470 0.000286 29O 1dx2y2 0.001521 0.001090 -0.000845 0.000375 -0.000621 0.001737 29O 1dxy 0.000223 0.000598 0.000914 0.000876 -0.000437 -0.000331 29O 2dz2 0.037396 0.013606 0.000427 0.013309 -0.002803 0.008358 29O 2dxz -0.044024 -0.027788 -0.000738 0.007094 0.019729 -0.010013 29O 2dyz -0.032511 -0.012748 -0.003513 -0.003344 0.005957 -0.006457 29O 2dx2y2 -0.015801 -0.010593 -0.001682 0.000572 0.017194 0.061602 29O 2dxy -0.025068 -0.012256 -0.009217 -0.002721 0.007411 0.018976 29O 1f0 -0.000969 -0.000811 -0.000048 -0.000852 0.001765 0.000288 29O 1f+1 -0.001922 -0.000816 0.000290 0.000284 0.000411 0.000192 29O 1f-1 -0.001726 -0.000796 0.000330 -0.000727 0.002489 -0.001023 29O 1f+2 0.001552 0.000868 0.000268 0.000851 -0.000427 -0.000320 29O 1f-2 0.001288 0.001054 -0.000993 -0.000543 -0.003312 -0.000481 29O 1f+3 -0.000293 -0.000598 0.000154 0.000275 0.000683 -0.000102 29O 1f-3 -0.001273 -0.001298 -0.000149 -0.000918 0.002157 0.000877 30O 1s 0.006392 0.005862 0.007586 0.003200 0.013746 0.001214 30O 2s 0.012253 0.010726 0.017994 0.006599 0.028687 0.002250 30O 3s 0.043634 0.053689 -0.009181 0.016227 0.043962 0.013979 30O 4s -0.499668 -0.548502 -0.305455 -0.239242 -0.836491 -0.132621 30O 5s 1.315268 1.421098 0.882053 0.716765 2.196302 0.318103 30O 1pz -0.013427 -0.018199 -0.033341 0.016639 -0.061911 -0.014576 30O 1px 0.044712 0.023403 0.006762 0.008168 0.033820 -0.014161 30O 1py -0.014497 -0.003990 0.024731 0.035165 0.076134 -0.025070 30O 2pz -0.067851 0.052872 -0.082442 0.084701 -0.150699 -0.079714 30O 2px 0.046416 0.017876 0.016334 0.028560 0.020013 -0.077132 30O 2py -0.031603 0.018712 0.039597 0.029198 0.228056 0.009629 30O 3pz 0.307328 0.047131 0.325785 -0.373969 0.373347 0.348343 30O 3px -0.168365 0.047523 -0.021139 0.018610 0.396112 0.370456 30O 3py -0.037273 -0.199617 -0.177759 0.176772 -0.891565 -0.199230 30O 1dz2 0.002157 0.003244 0.001911 -0.000726 0.001193 -0.000030 30O 1dxz 0.002246 -0.001237 0.001492 -0.000953 0.003106 0.001454 30O 1dyz -0.000512 -0.000604 0.001757 0.003374 0.004192 -0.000393 30O 1dx2y2 0.001315 -0.000166 0.001160 -0.001833 -0.001385 0.003465 30O 1dxy -0.001123 -0.003023 0.000796 -0.002991 -0.000404 -0.000188 30O 2dz2 0.006454 0.019420 0.027030 -0.042260 0.027174 0.012402 30O 2dxz 0.003118 -0.001555 0.035495 -0.018007 0.004162 0.006175 30O 2dyz 0.008141 0.001049 0.001565 0.041946 0.018941 -0.020610 30O 2dx2y2 -0.006774 0.015114 0.006151 -0.029141 -0.017199 0.015191 30O 2dxy 0.021212 -0.008833 -0.017051 -0.029553 0.021801 -0.003169 30O 1f0 -0.002133 0.000867 -0.003142 0.000132 -0.003047 -0.001309 30O 1f+1 0.000375 -0.002278 0.001391 -0.001369 -0.000754 -0.000318 30O 1f-1 0.001595 -0.003318 0.000753 -0.001068 -0.001620 0.001285 30O 1f+2 0.000348 0.000353 0.001882 -0.001421 -0.002090 0.002641 30O 1f-2 0.000779 0.001219 0.001852 0.001807 0.001662 0.000013 30O 1f+3 -0.003415 0.000092 -0.001234 0.002442 -0.001232 -0.001170 30O 1f-3 -0.000626 0.001521 0.001925 0.002226 0.001395 0.001166 31O 1s 0.006863 0.006636 -0.007287 -0.003076 -0.013710 0.000876 31O 2s 0.013362 0.012429 -0.017378 -0.006336 -0.028647 0.001538 31O 3s 0.042880 0.054620 0.010681 -0.015936 -0.043005 0.012968 31O 4s -0.519683 -0.589875 0.283960 0.232656 0.830256 -0.110852 31O 5s 1.404737 1.548923 -0.821643 -0.699534 -2.181376 0.248814 31O 1pz 0.014558 0.022012 -0.033131 0.018076 -0.061567 0.015173 31O 1px -0.045216 -0.024714 0.005151 0.007665 0.034245 0.014437 31O 1py 0.013291 0.001354 0.024095 0.034513 0.076108 0.025444 31O 2pz 0.071430 -0.043052 -0.085294 0.088758 -0.152945 0.078372 31O 2px -0.050158 -0.020617 0.013228 0.028207 0.021830 0.077127 31O 2py 0.028632 -0.027008 0.040607 0.028599 0.228202 -0.005974 31O 3pz -0.307844 -0.071564 0.322358 -0.379583 0.373696 -0.337062 31O 3px 0.149152 -0.060533 -0.012441 0.014967 0.387954 -0.340389 31O 3py 0.029245 0.228392 -0.184064 0.179441 -0.887888 0.184367 31O 1dz2 0.002267 0.003328 -0.001417 0.000918 -0.001173 -0.000094 31O 1dxz 0.002300 -0.001098 -0.001502 0.001045 -0.003174 0.001433 31O 1dyz -0.000367 -0.000322 -0.001932 -0.003380 -0.004251 -0.000442 31O 1dx2y2 0.001300 -0.000119 -0.000982 0.001881 0.001354 0.003471 31O 1dxy -0.001184 -0.002943 -0.001057 0.003040 0.000316 -0.000058 31O 2dz2 0.007441 0.020947 -0.027077 0.042311 -0.027655 0.012406 31O 2dxz 0.003387 -0.000618 -0.036599 0.016705 -0.004577 0.007227 31O 2dyz 0.008187 0.001431 -0.002308 -0.041489 -0.019171 -0.020836 31O 2dx2y2 -0.006907 0.014763 -0.006247 0.027967 0.017528 0.014955 31O 2dxy 0.022034 -0.007634 0.014678 0.028518 -0.022597 -0.004362 31O 1f0 0.002164 -0.000711 -0.003107 0.000192 -0.003096 0.001258 31O 1f+1 -0.000442 0.002197 0.001565 -0.001346 -0.000680 0.000337 31O 1f-1 -0.001617 0.003347 0.000892 -0.001085 -0.001541 -0.001273 31O 1f+2 -0.000343 -0.000301 0.001844 -0.001409 -0.002108 -0.002652 31O 1f-2 -0.000744 -0.001219 0.001792 0.001764 0.001646 -0.000002 31O 1f+3 0.003373 -0.000043 -0.001213 0.002432 -0.001309 0.001252 31O 1f-3 0.000694 -0.001555 0.001898 0.002264 0.001301 -0.001214 32O 1s 0.001548 0.000831 -0.000339 0.004155 -0.001056 -0.001409 32O 2s 0.003320 0.001685 -0.000669 0.008724 -0.002221 -0.001606 32O 3s 0.002022 0.003060 -0.001955 0.016267 -0.004711 -0.030986 32O 4s -0.101343 -0.068597 0.028134 -0.279017 0.074954 0.249611 32O 5s 0.320356 0.207399 -0.095041 0.752905 -0.185703 -0.668412 32O 1pz -0.021451 -0.013487 -0.005596 0.016179 -0.018076 0.003098 32O 1px -0.007233 -0.003273 -0.009560 -0.021208 0.004184 -0.014433 32O 1py -0.006665 -0.005114 0.003145 0.007422 -0.001953 0.004134 32O 2pz -0.055126 -0.023371 -0.005124 0.025982 0.018177 -0.003143 32O 2px -0.041970 -0.017991 -0.007839 -0.040408 0.020708 0.024310 32O 2py -0.006272 -0.009078 0.000988 -0.000174 0.004596 0.015450 32O 3pz 0.627894 0.333384 0.015522 -0.122695 0.113895 -0.079136 32O 3px 0.221503 0.072154 -0.003660 0.263376 -0.009821 -0.048396 32O 3py 0.118007 0.120076 0.055283 0.090131 -0.051055 -0.172120 32O 1dz2 -0.003862 -0.001730 -0.000682 -0.000097 0.001032 0.001330 32O 1dxz 0.003228 0.001810 0.001068 -0.001543 0.000468 -0.000378 32O 1dyz -0.002580 -0.001397 0.000479 0.000327 0.001434 0.000378 32O 1dx2y2 0.001521 0.001046 0.000954 -0.000369 0.000646 0.001811 32O 1dxy 0.000368 0.000669 -0.000802 -0.000906 0.000515 -0.000332 32O 2dz2 0.039449 0.015050 0.002258 -0.012116 0.002654 0.009048 32O 2dxz -0.043278 -0.027756 -0.001018 -0.007483 -0.019555 -0.011675 32O 2dyz -0.032679 -0.012491 0.001671 0.001444 -0.005686 -0.006000 32O 2dx2y2 -0.016476 -0.010759 0.000673 -0.001171 -0.017603 0.062632 32O 2dxy -0.025240 -0.012525 0.007835 0.004086 -0.008944 0.019783 32O 1f0 0.001006 0.000754 0.000041 -0.000821 0.001737 -0.000405 32O 1f+1 0.001910 0.000823 0.000334 0.000285 0.000427 -0.000128 32O 1f-1 0.001825 0.000784 0.000461 -0.000739 0.002540 0.000980 32O 1f+2 -0.001620 -0.000906 0.000138 0.000835 -0.000441 0.000325 32O 1f-2 -0.001268 -0.000960 -0.000995 -0.000552 -0.003213 0.000374 32O 1f+3 0.000255 0.000553 0.000141 0.000288 0.000608 0.000141 32O 1f-3 0.001325 0.001284 -0.000062 -0.000909 0.002218 -0.000847 33O 1s -0.000145 -0.002429 -0.004996 0.007235 0.012768 0.003532 33O 2s -0.003980 -0.006145 -0.010656 0.017169 0.026538 0.006841 33O 3s 0.062505 0.005723 -0.014890 -0.010918 0.043202 0.029594 33O 4s -0.422496 0.038612 0.329037 -0.294564 -0.777060 -0.299967 33O 5s 2.311388 0.501771 -1.178160 1.092829 1.896629 0.415684 33O 1pz 0.009332 -0.005639 -0.044544 0.047085 0.070486 -0.024031 33O 1px -0.034523 -0.009070 -0.004952 -0.024339 -0.042952 -0.002318 33O 1py -0.024095 -0.014054 0.025901 0.030373 0.034560 0.040711 33O 2pz 0.143494 0.032807 -0.070510 0.110708 0.213964 -0.001657 33O 2px -0.034803 -0.060630 -0.007782 -0.073432 -0.037026 0.034041 33O 2py -0.015352 0.091607 0.109135 0.087320 0.126235 0.152334 33O 3pz 0.323879 0.282193 -0.192913 -0.328906 -0.842143 -0.456426 33O 3px -1.320000 -0.490958 0.339591 -0.002205 -0.261139 0.216007 33O 3py -0.123454 -0.185332 -0.263623 -0.409929 -0.484235 -0.751612 33O 1dz2 -0.001573 0.000225 0.000704 -0.001872 -0.000002 -0.002437 33O 1dxz 0.005824 0.001106 -0.005035 0.000095 0.002969 -0.001356 33O 1dyz -0.003329 -0.003381 0.000587 -0.001729 -0.003613 0.000031 33O 1dx2y2 -0.003150 -0.002543 -0.000605 -0.002096 -0.003384 0.001489 33O 1dxy -0.002877 0.002361 0.002429 -0.000845 -0.000018 0.002571 33O 2dz2 -0.000392 0.020899 -0.035281 -0.019888 0.002320 -0.025226 33O 2dxz -0.048593 -0.030347 -0.034328 0.001150 -0.004046 0.005289 33O 2dyz -0.045954 -0.031297 0.025687 0.008459 -0.023798 0.022076 33O 2dx2y2 0.017818 0.005721 -0.036076 -0.038317 -0.025373 -0.014404 33O 2dxy -0.062633 -0.020211 0.006299 -0.003807 -0.021113 0.021515 33O 1f0 0.000899 -0.004446 -0.002855 -0.000184 0.001318 0.000793 33O 1f+1 0.000560 0.001936 0.001629 0.001999 0.003527 0.001218 33O 1f-1 -0.001648 0.000711 0.002688 0.001103 -0.002891 0.002650 33O 1f+2 0.001184 -0.000093 0.000497 -0.002273 -0.001739 -0.001897 33O 1f-2 0.003829 -0.001082 -0.001159 0.000038 0.000395 -0.001895 33O 1f+3 0.003245 -0.000176 -0.001769 -0.002614 -0.001597 -0.002784 33O 1f-3 0.000961 -0.000953 -0.000390 -0.000607 0.000975 0.000744 34O 1s 0.005205 0.006142 -0.006486 -0.005550 0.012486 0.001667 34O 2s 0.011436 0.011907 -0.015501 -0.011401 0.025739 0.003164 34O 3s 0.013946 0.045593 0.010021 -0.024778 0.045893 0.016758 34O 4s -0.256239 -0.511338 0.248509 0.414603 -0.773899 -0.162013 34O 5s -0.070668 1.080435 -0.688189 -1.569623 1.918148 0.287567 34O 1pz 0.002219 0.001980 -0.032291 0.029702 0.025771 0.032341 34O 1px -0.007303 0.012284 -0.039893 -0.031669 0.085553 -0.015337 34O 1py -0.018048 -0.009870 0.022600 0.048033 -0.044587 0.024359 34O 2pz 0.056103 -0.055480 -0.086705 0.106673 0.100988 0.122626 34O 2px -0.029086 -0.038433 -0.086523 -0.060994 0.168241 -0.021689 34O 2py 0.008881 -0.053882 0.040102 0.096759 -0.188032 -0.020959 34O 3pz -0.054466 -0.032542 0.289208 -0.101831 -0.497256 -0.493748 34O 3px -0.983085 -0.283598 0.247915 -0.186045 -0.369009 -0.081078 34O 3py 0.263756 0.368807 -0.211146 -0.217941 0.947549 0.313937 34O 1dz2 -0.002765 -0.001952 -0.002648 0.000715 0.002564 0.000998 34O 1dxz -0.005314 0.001786 0.000788 -0.002450 0.000007 -0.002805 34O 1dyz -0.000356 -0.000294 -0.002078 -0.001418 0.002764 -0.001253 34O 1dx2y2 0.000446 -0.000459 -0.000242 0.002222 -0.002657 0.001183 34O 1dxy -0.002966 0.001058 -0.000034 -0.004043 0.000960 0.001028 34O 2dz2 -0.001378 0.004944 -0.046170 0.045261 0.019601 0.032758 34O 2dxz -0.020942 0.006389 -0.014934 0.006988 0.014951 -0.002899 34O 2dyz -0.026940 -0.014803 0.009945 -0.034531 0.032962 -0.028123 34O 2dx2y2 -0.048069 -0.011662 0.016051 0.032018 0.000398 0.015636 34O 2dxy 0.014582 0.025829 -0.002093 -0.013415 -0.011202 -0.005076 34O 1f0 -0.001388 0.002261 0.002229 -0.002041 0.001766 -0.001854 34O 1f+1 0.001089 -0.001349 -0.003597 0.001825 0.002732 0.002770 34O 1f-1 -0.001068 0.000966 -0.000038 0.000443 0.000170 0.000923 34O 1f+2 0.001990 -0.001520 -0.001596 0.000770 0.001052 0.000949 34O 1f-2 -0.002587 0.001057 0.001088 -0.002291 0.001117 -0.002711 34O 1f+3 0.001610 0.004693 -0.001736 -0.002953 0.001971 0.000667 34O 1f-3 0.000574 0.000465 0.001992 -0.000387 -0.003482 0.000262 35O 1s -0.006347 -0.005363 -0.004318 0.006764 -0.013114 0.003337 35O 2s -0.011238 -0.009178 -0.008873 0.016273 -0.027066 0.006622 35O 3s -0.055839 -0.057047 -0.019567 -0.011219 -0.048497 0.023102 35O 4s 0.548770 0.539270 0.329750 -0.251812 0.821102 -0.269770 35O 5s -1.601496 -1.576251 -1.312188 0.558848 -1.977138 0.718052 35O 1pz 0.031960 0.019176 -0.034634 0.012997 -0.039347 -0.040141 35O 1px -0.081490 -0.055707 -0.038513 0.012433 -0.063850 -0.021132 35O 1py -0.002413 -0.010788 0.012410 0.035719 -0.058730 0.027466 35O 2pz 0.037517 -0.011294 -0.040194 0.009506 -0.165616 -0.019913 35O 2px -0.108577 -0.083908 -0.085328 0.010955 -0.113141 -0.062578 35O 2py -0.076067 0.052037 0.072286 0.073804 -0.148493 0.108800 35O 3pz -0.099725 0.081876 -0.011529 -0.086935 0.912773 -0.080608 35O 3px 0.277025 0.064170 -0.193480 -0.246124 0.223142 0.200880 35O 3py 0.150963 -0.099271 -0.379461 -0.207268 0.505835 -0.539854 35O 1dz2 -0.000111 -0.001073 -0.003583 -0.001939 -0.000652 -0.000274 35O 1dxz -0.001419 0.000145 0.000785 0.000699 -0.001171 -0.002477 35O 1dyz 0.000419 0.001623 0.003150 -0.001319 0.002659 0.001179 35O 1dx2y2 -0.000168 0.003132 0.001690 0.000529 0.001593 0.000950 35O 1dxy 0.003326 -0.000974 0.000669 -0.003187 0.003877 -0.001543 35O 2dz2 0.019197 0.020439 -0.051132 -0.003816 0.011305 -0.022484 35O 2dxz -0.045433 -0.006068 -0.012252 -0.011159 -0.022672 -0.008598 35O 2dyz 0.047923 0.032056 0.038878 0.017813 0.022008 0.025891 35O 2dx2y2 -0.001938 0.016268 -0.022888 -0.037879 0.020018 -0.007969 35O 2dxy -0.006006 -0.012961 -0.005865 -0.037871 0.013242 -0.004372 35O 1f0 -0.001647 -0.000866 0.001438 0.001172 -0.001969 0.000941 35O 1f+1 0.000982 -0.002208 -0.002114 0.001742 -0.002422 0.000698 35O 1f-1 -0.000265 -0.001881 -0.000706 -0.000308 0.001453 -0.000369 35O 1f+2 0.002508 -0.001437 -0.001237 -0.000345 -0.000251 -0.001507 35O 1f-2 0.002503 0.001943 0.001878 0.000484 0.002302 0.002150 35O 1f+3 -0.000254 0.003985 0.001995 0.003282 0.000423 0.001946 35O 1f-3 -0.002006 -0.000525 0.000666 0.003554 -0.003040 0.001668 270 271 272 273 274 275 1.10117 1.10354 1.10413 1.10744 1.11150 1.13619 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.008512 0.000113 -0.001102 0.003880 -0.000281 -0.005658 0Cu 2s 0.025399 0.000104 0.002305 -0.011238 0.007934 0.026466 0Cu 3s -0.071268 0.001692 -0.010884 0.033071 0.009664 -0.031301 0Cu 4s -0.139411 -0.004127 -0.004819 0.059470 -0.096106 -0.222245 0Cu 5s 2.078415 0.044966 0.173119 -1.048384 -0.673203 3.378549 0Cu 6s -0.559791 -0.005565 -0.047255 0.260001 0.157390 -1.023079 0Cu 1pz 0.002884 -0.001075 -0.005671 -0.007657 0.003875 -0.002282 0Cu 1px -0.014148 -0.006550 -0.009969 0.007265 -0.009307 0.006807 0Cu 1py -0.006754 0.001929 0.007058 -0.005298 -0.004057 0.003406 0Cu 2pz -0.008820 0.004815 0.017286 0.023946 -0.011487 0.008240 0Cu 2px 0.044065 0.020422 0.031029 -0.022158 0.027480 -0.024939 0Cu 2py 0.020517 -0.006820 -0.022941 0.016239 0.012873 -0.011712 0Cu 3pz 0.000448 -0.021153 0.012487 0.000962 -0.007057 -0.013836 0Cu 3px -0.004875 -0.004612 0.000751 -0.003582 0.018493 0.047365 0Cu 3py 0.010297 0.012330 0.009313 0.011043 -0.003408 0.012772 0Cu 1dz2 -0.012306 -0.021273 -0.037525 0.001309 -0.000595 -0.032803 0Cu 1dxz -0.022549 -0.040203 0.030063 0.038742 0.001360 -0.041634 0Cu 1dyz -0.024930 0.066837 0.036989 -0.015742 -0.001648 -0.010005 0Cu 1dx2y2 0.034593 -0.052120 -0.001958 -0.031299 -0.006267 0.058802 0Cu 1dxy 0.041193 0.011980 0.005515 0.031713 -0.001062 0.035035 0Cu 2dz2 -0.013593 -0.019650 -0.027340 0.003196 -0.006007 -0.027271 0Cu 2dxz -0.024237 -0.032627 0.017111 0.030152 -0.006893 -0.036294 0Cu 2dyz -0.018917 0.043485 0.026347 -0.010237 -0.001366 -0.008249 0Cu 2dx2y2 0.038537 -0.038258 -0.001020 -0.026677 0.007603 0.051440 0Cu 2dxy 0.033575 0.005335 0.005699 0.019215 0.005237 0.028652 0Cu 3dz2 0.143882 0.127180 0.150090 -0.055323 0.051370 0.247879 0Cu 3dxz 0.234525 0.192247 -0.077741 -0.206136 0.063028 0.331068 0Cu 3dyz 0.128255 -0.242765 -0.158916 0.043918 0.006046 0.072324 0Cu 3dx2y2 -0.361204 0.212908 0.002128 0.210434 -0.077666 -0.473433 0Cu 3dxy -0.241972 -0.026859 -0.050391 -0.074546 -0.057254 -0.246606 0Cu 4pz -0.028520 0.475088 -1.045404 -0.527055 0.098928 0.072437 0Cu 4px -0.211834 0.015794 -0.565572 0.273390 -0.076380 -0.427568 0Cu 4py -0.766868 -0.218470 0.335419 -0.977310 0.016013 -0.010355 0Cu 4dz2 0.566606 0.517275 0.341514 -0.433909 1.416208 0.728445 0Cu 4dxz 0.756901 0.041855 0.057736 -0.453117 2.167531 1.005693 0Cu 4dyz 0.206188 -0.424328 -0.296978 -0.411850 0.180822 0.157627 0Cu 4dx2y2 -0.992280 0.100793 -0.145786 0.342447 -3.193202 -1.430118 0Cu 4dxy -0.167860 0.215088 0.129248 -0.263194 -1.057397 -0.208960 0Cu 1f0 0.000280 0.000487 0.000613 0.000313 0.000486 0.001150 0Cu 1f+1 0.000340 -0.000750 0.000526 0.000751 -0.000350 -0.000857 0Cu 1f-1 0.000259 -0.000211 0.000796 -0.000244 -0.000073 0.000094 0Cu 1f+2 0.000336 0.000166 -0.000388 0.000112 -0.000626 -0.001351 0Cu 1f-2 0.000398 -0.000277 0.000034 0.000676 -0.000127 -0.000518 0Cu 1f+3 0.000024 -0.001841 -0.000130 -0.000257 -0.000765 -0.001490 0Cu 1f-3 0.000604 0.000042 -0.000447 0.000631 -0.000406 -0.001229 1Cu 1s -0.008359 -0.000794 -0.001470 0.003945 0.000213 -0.005671 1Cu 2s 0.024507 0.002863 0.003237 -0.011540 -0.007470 0.026906 1Cu 3s -0.070719 -0.005826 -0.014237 0.033427 -0.009799 -0.030723 1Cu 4s -0.131322 -0.019663 -0.008757 0.061950 0.091481 -0.227684 1Cu 5s 2.094122 0.227078 0.263934 -1.046202 0.726480 3.347522 1Cu 6s -0.546025 -0.067980 -0.071772 0.261326 -0.181249 -0.995319 1Cu 1pz -0.001907 -0.004335 0.003260 0.008052 0.003505 0.001967 1Cu 1px 0.015936 -0.008810 0.003302 -0.006403 -0.009563 -0.006459 1Cu 1py 0.004762 0.008377 -0.002849 0.004413 -0.004308 -0.003246 1Cu 2pz 0.005484 0.014167 -0.008972 -0.025417 -0.010334 -0.007259 1Cu 2px -0.049751 0.027439 -0.010300 0.019431 0.028346 0.023940 1Cu 2py -0.014038 -0.027105 0.009039 -0.013430 0.013640 0.011219 1Cu 3pz 0.003325 -0.005672 -0.022574 0.002080 -0.006701 0.013835 1Cu 3px 0.007227 -0.001683 -0.002784 0.004538 0.017610 -0.048463 1Cu 3py -0.013738 0.010310 0.000584 -0.011713 -0.002874 -0.012918 1Cu 1dz2 -0.021394 0.037933 -0.012877 -0.002757 0.000635 -0.033275 1Cu 1dxz -0.029699 0.003829 0.048385 0.036070 -0.004196 -0.040990 1Cu 1dyz -0.001920 -0.078037 -0.022512 -0.006250 0.001831 -0.012154 1Cu 1dx2y2 0.021059 0.040800 0.037119 -0.037389 0.008560 0.057940 1Cu 1dxy 0.042933 0.001662 0.000442 0.032268 -0.000768 0.034188 1Cu 2dz2 -0.020820 0.029551 -0.006935 -0.000191 0.006060 -0.027748 1Cu 2dxz -0.030083 0.006742 0.033814 0.028151 0.004876 -0.036306 1Cu 2dyz -0.003409 -0.053349 -0.013451 -0.004032 0.001862 -0.009439 1Cu 2dx2y2 0.027458 0.032279 0.028492 -0.031585 -0.005867 0.051521 1Cu 2dxy 0.033801 0.002544 0.003616 0.019270 -0.006355 0.028521 1Cu 3dz2 0.185479 -0.162387 0.030516 -0.034925 -0.050095 0.252105 1Cu 3dxz 0.267117 -0.037657 -0.176480 -0.195715 -0.049193 0.332513 1Cu 3dyz 0.039419 0.312308 0.070794 0.008847 -0.010651 0.080491 1Cu 3dx2y2 -0.293923 -0.204224 -0.171773 0.240110 0.063281 -0.475713 1Cu 3dxy -0.241735 -0.010932 -0.037597 -0.074457 0.060684 -0.246678 1Cu 4pz 0.004715 -0.332413 1.064404 0.487795 0.054034 -0.075591 1Cu 4px 0.256323 -0.352753 0.414669 -0.256960 -0.078994 0.427105 1Cu 4py 0.725265 0.399855 -0.269405 0.938197 -0.030890 0.015753 1Cu 4dz2 0.641858 -0.480185 -0.104175 -0.390273 -1.403497 0.805356 1Cu 4dxz 0.615385 0.080254 0.026094 -0.492262 -2.156892 1.128359 1Cu 4dyz 0.073395 0.497994 0.107389 -0.486824 -0.157001 0.177621 1Cu 4dx2y2 -0.754617 -0.171760 -0.168215 0.419503 3.174621 -1.604124 1Cu 4dxy -0.016849 -0.289180 -0.057093 -0.210582 1.074983 -0.269005 1Cu 1f0 -0.000415 0.000612 -0.000183 -0.000380 0.000509 -0.001207 1Cu 1f+1 -0.000216 -0.000265 -0.000954 -0.000688 -0.000292 0.000890 1Cu 1f-1 -0.000255 0.000324 -0.000674 0.000350 -0.000062 -0.000118 1Cu 1f+2 -0.000388 -0.000207 0.000275 -0.000184 -0.000604 0.001410 1Cu 1f-2 -0.000287 -0.000317 -0.000247 -0.000604 -0.000115 0.000542 1Cu 1f+3 0.000401 -0.001262 -0.001163 0.000470 -0.000758 0.001546 1Cu 1f-3 -0.000567 -0.000514 0.000292 -0.000584 -0.000353 0.001237 2C 1s -0.006577 -0.000213 -0.002253 0.002716 -0.000350 0.000094 2C 2s -0.015928 -0.001331 -0.004565 0.006789 -0.000699 -0.006875 2C 3s -0.025588 0.033136 -0.044280 0.011754 0.004918 0.304611 2C 4s 0.601698 -0.159611 0.349380 -0.262330 -0.025335 -1.431664 2C 5s 3.542772 0.171431 0.764198 -1.294669 -0.023838 3.051368 2C 1pz 0.070503 -0.034924 0.000161 -0.029053 0.010701 -0.058332 2C 1px -0.002550 0.050545 0.053078 -0.019901 -0.032848 -0.018097 2C 1py 0.060399 0.021173 0.035170 -0.030216 -0.009988 0.007545 2C 2pz 0.452326 -0.147090 0.048205 -0.444782 0.245985 -0.989866 2C 2px 0.413985 0.114225 0.697510 0.429069 -0.592576 -0.246727 2C 2py 0.058581 0.016681 0.293575 0.197877 -0.167298 -0.383558 2C 3pz 0.964508 -0.190679 0.213147 -0.308847 -0.048606 0.381093 2C 3px 0.071271 0.499869 0.215893 -0.144501 0.201720 0.088072 2C 3py 0.760884 0.104106 0.221204 -0.324970 0.004970 0.156736 2C 1dz2 -0.000878 0.002224 -0.000915 0.000752 -0.001383 0.006048 2C 1dxz -0.003135 0.001718 0.000701 0.000825 0.001798 0.005124 2C 1dyz -0.002740 0.000164 0.002128 0.003723 -0.002961 0.001106 2C 1dx2y2 0.004447 0.002595 0.006884 0.000779 -0.004462 -0.004858 2C 1dxy -0.002025 -0.002000 -0.009480 -0.007790 0.009939 -0.002353 2C 2dz2 -0.113976 -0.122331 0.191522 0.325778 -0.163899 -0.229982 2C 2dxz -0.383059 0.095182 -0.268216 -0.119480 0.271945 0.060948 2C 2dyz 0.552830 0.046680 0.446211 -0.107794 -0.197413 -0.817836 2C 2dx2y2 -0.004776 0.149556 0.303598 0.263286 -0.310627 0.079652 2C 2dxy -0.099187 -0.233653 -0.807416 -0.788248 0.837392 -0.284337 2C 1f0 0.007220 0.007195 0.030785 0.026171 -0.030466 -0.001660 2C 1f+1 0.007091 -0.009677 -0.019993 -0.027616 0.024073 -0.020342 2C 1f-1 0.001474 -0.007643 -0.009758 -0.013590 0.011887 -0.016566 2C 1f+2 -0.025956 -0.004121 -0.023919 -0.000599 0.013044 0.026842 2C 1f-2 -0.000647 0.005525 0.008634 0.007858 -0.008214 0.004241 2C 1f+3 0.006372 0.009068 0.024675 0.016340 -0.019426 -0.006054 2C 1f-3 0.016320 0.002520 0.010011 -0.004652 -0.008062 -0.012276 3C 1s -0.006104 -0.001172 -0.000976 0.002607 0.000363 0.000402 3C 2s -0.014719 -0.002234 -0.001305 0.005366 0.000171 -0.006048 3C 3s -0.026578 -0.055876 -0.044941 0.044769 0.017117 0.302001 3C 4s 0.572138 0.345649 0.287549 -0.420254 -0.085130 -1.435917 3C 5s 3.242692 1.269691 0.340491 -1.296681 0.061128 2.993280 3C 1pz 0.062589 0.054918 0.024998 -0.023198 0.021827 0.005262 3C 1px 0.034704 -0.052666 -0.026982 -0.036331 -0.034383 0.000981 3C 1py -0.055014 -0.028684 -0.030682 0.035452 0.008686 0.059798 3C 2pz 0.120704 0.347285 -0.058457 0.135619 0.184073 -0.346195 3C 2px -0.205339 -0.492968 0.518358 -0.505149 -0.617199 -0.194428 3C 2py -0.532623 -0.246312 -0.103640 0.244730 -0.013609 1.047950 3C 3pz 0.653787 0.477696 0.149062 -0.413621 0.019802 0.148843 3C 3px 0.531397 -0.255077 -0.216012 -0.152600 0.196575 0.126027 3C 3py -0.817913 -0.359887 -0.247912 0.398921 0.132615 -0.377384 3C 1dz2 -0.004790 -0.005489 0.004228 -0.003290 -0.007532 0.001565 3C 1dxz 0.000470 0.007617 -0.004432 0.007920 0.007817 0.003240 3C 1dyz 0.004182 0.002867 0.000198 -0.002760 0.001791 0.000570 3C 1dx2y2 0.002919 0.003030 -0.001416 0.002094 0.003208 -0.009578 3C 1dxy 0.002404 0.002036 0.000618 0.001592 -0.000391 -0.003115 3C 2dz2 -0.068412 -0.493170 0.305817 -0.497764 -0.466769 0.199507 3C 2dxz 0.363790 0.706140 -0.376006 0.405846 0.647358 -0.199807 3C 2dyz -0.354254 0.075556 -0.251566 0.459432 0.206828 0.803449 3C 2dx2y2 0.416085 0.237263 -0.381781 0.168690 0.424522 0.022403 3C 2dxy -0.247031 -0.020730 0.161622 -0.048269 -0.093190 0.376930 3C 1f0 0.009797 0.016732 -0.017038 0.016186 0.023219 0.000222 3C 1f+1 0.005475 -0.018420 0.006760 -0.017394 -0.014333 -0.005928 3C 1f-1 -0.014068 -0.009991 0.005698 -0.001148 -0.009321 0.014515 3C 1f+2 -0.001718 -0.010224 -0.003079 0.000545 -0.001696 0.003887 3C 1f-2 -0.012815 0.010713 -0.009677 0.017669 0.009499 0.025977 3C 1f+3 0.022435 0.039885 -0.019445 0.021218 0.032982 -0.022180 3C 1f-3 -0.006996 0.008062 -0.008098 0.012989 0.011738 0.019039 4C 1s 0.000335 -0.002435 0.002733 0.000115 0.001833 -0.017773 4C 2s 0.001055 -0.006037 0.006125 0.000755 0.005316 -0.040122 4C 3s 0.015103 0.019784 0.056197 -0.042819 -0.038896 -0.264488 4C 4s 0.462799 0.087332 -0.429759 -0.018911 0.160537 3.046239 4C 5s -2.393595 0.006396 -0.759730 1.148010 -0.259594 -0.728703 4C 1pz 0.058176 -0.028981 -0.010201 -0.039689 0.015286 -0.053686 4C 1px 0.041668 0.036447 0.072719 0.020730 -0.078914 -0.011697 4C 1py 0.014505 0.034127 0.040105 0.004387 -0.011679 -0.003594 4C 2pz 0.538151 -0.143341 0.250469 -0.137077 -0.072170 -0.574765 4C 2px 0.099365 0.153616 -0.059092 -0.242390 0.362624 -0.120434 4C 2py 0.296860 -0.048936 0.099852 -0.131038 0.103571 -0.330699 4C 3pz 2.715012 0.025080 0.430996 -0.902698 0.261660 2.170413 4C 3px 0.594417 -0.275266 -0.330137 -0.545262 -1.446769 0.355065 4C 3py 1.118047 0.109569 0.177007 -0.289241 -0.388952 1.829274 4C 1dz2 0.000751 0.003882 0.005911 0.003080 -0.001556 -0.006179 4C 1dxz -0.004512 -0.006861 -0.005998 -0.004180 0.002158 -0.006826 4C 1dyz 0.002285 -0.004152 0.000119 -0.001325 0.001189 -0.004235 4C 1dx2y2 0.003121 -0.005311 -0.004386 -0.000894 0.004206 0.010664 4C 1dxy 0.001411 0.005276 -0.000503 -0.002949 -0.000750 0.004830 4C 2dz2 -0.288849 0.023155 -0.014582 0.277936 -0.136106 0.397645 4C 2dxz -0.165625 -0.064876 -0.231050 -0.111450 0.183852 0.055019 4C 2dyz -0.200414 -0.082817 -0.304671 -0.006981 0.087004 0.586289 4C 2dx2y2 -0.090788 -0.256540 -0.217628 -0.020455 0.107104 0.074492 4C 2dxy -0.045787 0.439956 0.234993 0.123963 -0.167037 0.273429 4C 1f0 0.001779 0.000289 -0.006141 -0.010437 0.008304 -0.012768 4C 1f+1 0.007909 0.002484 0.013235 0.000531 -0.006796 -0.017477 4C 1f-1 0.002370 -0.006214 0.004929 -0.003476 -0.001574 -0.039271 4C 1f+2 -0.001957 -0.002478 0.002174 0.009190 -0.011358 0.023754 4C 1f-2 0.006303 0.005536 0.013231 0.006243 -0.004370 -0.014342 4C 1f+3 0.000424 0.002961 0.013161 0.010554 -0.014926 -0.002677 4C 1f-3 0.004379 0.000025 0.007915 -0.001147 -0.011832 -0.009171 5C 1s -0.000616 0.000093 0.000625 0.000001 -0.003102 -0.018043 5C 2s -0.001010 -0.001805 0.000262 0.000171 -0.007989 -0.040738 5C 3s 0.001582 0.140740 0.098340 -0.023958 0.011430 -0.269943 5C 4s 0.607709 -0.798367 -0.607330 -0.050892 0.113386 3.097021 5C 5s -2.025083 -1.134664 -0.581063 0.834134 0.470098 -0.627543 5C 1pz 0.010235 0.038456 -0.000095 0.014887 0.039501 -0.011889 5C 1px -0.015922 -0.072422 0.034981 -0.045984 -0.066118 -0.001956 5C 1py -0.073296 -0.042113 -0.021217 0.040437 -0.002841 0.052762 5C 2pz 0.225277 -0.019919 0.099818 -0.183441 -0.151723 -0.293153 5C 2px 0.261771 0.079283 -0.075564 0.025998 0.296881 -0.221747 5C 2py -0.534889 -0.006700 -0.129304 0.366110 0.127462 0.571985 5C 3pz 0.917083 0.130801 0.122094 -0.354567 0.590874 1.643118 5C 3px 0.807102 0.668608 0.006010 -0.185947 -1.410370 1.033637 5C 3py -2.604680 -0.678211 -0.255537 1.361169 -0.495239 -2.180662 5C 1dz2 -0.005052 0.004401 0.004124 0.000122 0.000667 -0.005782 5C 1dxz -0.000705 -0.002522 -0.001292 0.001873 -0.003560 -0.007640 5C 1dyz -0.002518 0.003809 -0.000157 0.002753 0.000770 0.000474 5C 1dx2y2 0.004492 -0.001802 -0.005878 0.001664 -0.000341 0.009428 5C 1dxy -0.000078 -0.013469 0.001793 -0.003212 -0.002860 0.007943 5C 2dz2 0.215645 0.352752 0.056405 -0.097017 0.098900 -0.337157 5C 2dxz 0.034232 -0.497148 -0.027787 -0.118002 -0.173973 0.070871 5C 2dyz 0.126304 0.129789 0.076106 -0.007542 -0.054592 -0.614015 5C 2dx2y2 0.287963 -0.007961 -0.037800 -0.138210 0.072953 -0.232628 5C 2dxy 0.098210 -0.263396 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0.001841 -0.001821 -0.006577 31O 1dx2y2 -0.001883 -0.000889 0.003735 -0.001012 0.001312 0.000497 31O 1dxy 0.001873 -0.004440 -0.001460 -0.000728 -0.001827 -0.001767 31O 2dz2 0.018539 -0.012692 0.009267 -0.029718 0.007624 -0.018953 31O 2dxz 0.009891 -0.000324 -0.031708 -0.041841 0.014270 0.014835 31O 2dyz -0.024446 -0.004252 0.037063 0.014971 0.000253 -0.010878 31O 2dx2y2 -0.016640 -0.006247 0.002099 -0.025541 -0.002880 -0.019237 31O 2dxy 0.008613 -0.044577 -0.033718 -0.000471 -0.042742 -0.033080 31O 1f0 0.001296 0.002125 -0.000212 -0.000608 -0.000454 0.000998 31O 1f+1 -0.002273 0.001770 0.002340 0.000291 0.002395 -0.000362 31O 1f-1 -0.000594 -0.000885 0.001196 -0.000539 0.001373 0.000432 31O 1f+2 0.000689 -0.001177 -0.001798 0.001373 -0.000763 -0.001243 31O 1f-2 0.001377 -0.003598 -0.002999 0.000965 -0.001807 -0.002238 31O 1f+3 -0.000312 0.000785 0.001247 -0.002371 0.002769 -0.001501 31O 1f-3 0.002619 -0.001018 -0.000972 -0.000060 -0.001808 -0.002530 32O 1s 0.003736 -0.001757 0.000092 -0.001667 -0.012460 0.005058 32O 2s 0.007047 -0.003851 0.000287 -0.002225 -0.025605 0.009981 32O 3s 0.028516 -0.004048 -0.003385 -0.032568 -0.052768 0.033958 32O 4s -0.376580 0.118205 0.015687 0.263022 0.938475 -0.481371 32O 5s 1.151928 -0.330595 -0.034197 -0.726247 -3.180264 1.533767 32O 1pz -0.004906 0.005510 -0.036130 -0.003958 -0.002214 -0.003783 32O 1px 0.009336 0.021604 -0.002476 -0.004541 -0.005294 0.005105 32O 1py -0.016978 -0.006257 0.004340 -0.032388 -0.020605 0.019497 32O 2pz 0.021738 -0.038377 -0.035114 0.002165 -0.040276 0.018196 32O 2px -0.047791 0.009049 -0.019973 0.022678 0.085241 -0.048060 32O 2py -0.007809 0.018032 0.013369 -0.012805 -0.060434 0.027161 32O 3pz -0.077072 0.147321 0.035027 -0.109314 0.327395 -0.115233 32O 3px 0.190864 0.088405 0.091911 -0.174478 -0.747320 0.382931 32O 3py 0.191745 -0.267693 -0.079701 -0.068728 -0.030264 0.049862 32O 1dz2 -0.000976 0.000730 -0.001372 0.000598 0.000832 0.000016 32O 1dxz 0.000658 0.001513 0.001357 -0.000592 0.000003 0.002079 32O 1dyz -0.000174 -0.000447 -0.000334 0.000654 0.000021 0.000005 32O 1dx2y2 -0.002664 -0.000280 0.000513 0.001841 0.001918 -0.004251 32O 1dxy 0.001640 -0.000892 -0.001041 0.001607 -0.001007 -0.000466 32O 2dz2 0.004167 -0.046619 -0.045468 0.002816 -0.013598 -0.005240 32O 2dxz 0.031255 0.021837 0.044872 0.021370 -0.020629 0.014035 32O 2dyz 0.000580 0.011063 0.023047 -0.000419 -0.007020 0.008412 32O 2dx2y2 -0.066097 -0.027139 -0.005588 0.044889 0.014367 -0.048700 32O 2dxy 0.002217 -0.001408 -0.034478 0.038216 0.001051 -0.013328 32O 1f0 0.000641 0.001233 0.000516 0.000321 -0.001292 0.000672 32O 1f+1 -0.000373 -0.001797 -0.001943 -0.000754 0.000742 -0.000242 32O 1f-1 -0.000404 -0.001453 -0.000317 0.000683 -0.001697 -0.000397 32O 1f+2 -0.000436 -0.000203 0.000070 0.000419 0.000750 -0.000679 32O 1f-2 -0.000848 0.002796 0.002034 0.000308 -0.000931 -0.000464 32O 1f+3 -0.000038 0.000214 -0.000750 0.000395 0.000564 -0.000726 32O 1f-3 0.000233 -0.001028 -0.000544 -0.000914 0.000340 -0.000095 33O 1s -0.004592 -0.000634 -0.000789 0.003742 -0.007593 -0.003834 33O 2s -0.007692 -0.001558 -0.003125 0.005009 -0.016577 -0.004823 33O 3s -0.058816 0.006612 0.028433 0.071243 -0.012697 -0.073698 33O 4s 0.604607 -0.016295 -0.135307 -0.571212 0.455760 0.749171 33O 5s -2.115028 -0.194554 0.000342 1.260348 -1.594853 -3.309169 33O 1pz 0.020071 -0.078915 0.032887 0.068022 0.028586 0.018819 33O 1px -0.001632 0.000872 -0.000852 -0.003086 0.006901 0.049102 33O 1py 0.025482 0.031230 0.015677 -0.024510 -0.013233 -0.002445 33O 2pz -0.024222 -0.173936 0.100402 0.201309 0.000694 -0.116142 33O 2px -0.017750 0.028800 0.041035 0.036315 0.033574 0.152612 33O 2py 0.029307 0.056032 0.016905 0.013191 -0.070604 -0.085986 33O 3pz 0.285520 0.143479 -0.755071 -1.195329 0.328843 0.534586 33O 3px 0.596907 0.009412 0.187206 0.122187 0.369613 0.530417 33O 3py 0.024619 0.401866 -0.206423 -0.581926 0.303546 0.801256 33O 1dz2 -0.001292 0.002601 -0.000940 -0.005659 -0.002301 0.002621 33O 1dxz -0.003854 -0.002280 -0.002157 -0.000788 -0.000593 -0.001286 33O 1dyz 0.004757 -0.005806 -0.003342 -0.000103 0.003779 0.006431 33O 1dx2y2 -0.001225 0.000147 0.002104 0.002208 0.000326 0.002548 33O 1dxy -0.003037 0.006464 -0.001194 -0.003729 -0.003526 0.002469 33O 2dz2 -0.010689 0.002132 -0.029726 -0.007756 -0.006858 0.024705 33O 2dxz 0.003019 0.006536 -0.007360 0.034109 0.034853 0.033398 33O 2dyz 0.014925 -0.015641 -0.005804 -0.030915 0.016000 0.028392 33O 2dx2y2 -0.015959 -0.021309 -0.039231 0.036409 -0.011895 -0.009152 33O 2dxy -0.024487 0.009372 0.017866 -0.016023 -0.000743 0.018430 33O 1f0 -0.001227 0.000374 0.001242 0.003069 0.001910 0.002784 33O 1f+1 0.000676 -0.000413 0.001245 0.000164 0.002493 -0.000720 33O 1f-1 0.000493 -0.000426 0.001197 0.001191 0.001491 -0.000624 33O 1f+2 -0.000136 0.000424 -0.000097 -0.001627 -0.000630 -0.002774 33O 1f-2 0.001908 -0.002710 0.000614 0.001929 0.001609 -0.000471 33O 1f+3 -0.001271 -0.001065 -0.000376 0.000924 0.000586 -0.001562 33O 1f-3 0.000317 -0.002960 -0.000203 0.002065 0.003179 -0.000652 34O 1s -0.003478 -0.001238 -0.001861 -0.000305 0.009065 -0.003932 34O 2s -0.005396 -0.004152 -0.002510 -0.002967 0.019854 -0.004924 34O 3s -0.052930 0.030888 -0.032140 0.046002 0.013778 -0.075857 34O 4s 0.513231 -0.094616 0.255614 -0.264902 -0.527448 0.768276 34O 5s -1.884247 -0.270479 -0.474837 0.698393 1.818473 -3.346969 34O 1pz 0.034010 0.019814 0.017195 -0.028815 0.020499 0.000404 34O 1px 0.018459 0.006725 -0.032451 0.020141 -0.000073 -0.039030 34O 1py -0.019111 0.018583 0.065150 -0.060719 0.031451 -0.033290 34O 2pz 0.034046 0.052719 -0.019796 -0.052482 0.070550 -0.061790 34O 2px 0.008078 -0.038306 -0.081730 0.042532 0.046448 -0.205876 34O 2py 0.019662 -0.013506 0.174714 -0.206964 0.025751 0.056163 34O 3pz -0.027913 0.265820 0.589001 -0.252999 -0.320783 0.880905 34O 3px -0.472238 -0.612805 0.509612 -0.272215 0.125402 -0.089065 34O 3py -0.482192 0.513969 -0.598451 0.872841 0.405895 -0.837815 34O 1dz2 -0.001187 -0.000987 -0.001580 -0.001171 0.000023 -0.004039 34O 1dxz 0.002968 -0.007917 -0.007026 0.001981 -0.004640 -0.000950 34O 1dyz -0.001235 0.002812 0.000844 0.002041 0.001896 -0.006465 34O 1dx2y2 0.002800 0.002707 -0.004746 0.001775 -0.002643 -0.000294 34O 1dxy -0.002574 -0.001653 -0.004127 0.004125 -0.000694 -0.002895 34O 2dz2 0.035421 0.051674 0.032794 0.013725 -0.022112 -0.009167 34O 2dxz 0.016078 -0.007973 -0.017958 -0.014961 -0.016806 -0.005591 34O 2dyz -0.019018 0.008429 -0.028035 -0.001009 0.023701 -0.033382 34O 2dx2y2 0.007215 -0.000595 0.007618 0.010583 0.020945 -0.049892 34O 2dxy -0.011652 0.002427 -0.035937 0.007999 -0.015814 -0.008282 34O 1f0 -0.001329 -0.002277 -0.001426 0.000810 -0.001390 -0.000731 34O 1f+1 0.001573 0.000013 -0.000988 -0.000223 -0.001059 0.000949 34O 1f-1 0.000349 0.001457 0.000244 0.000521 -0.000920 0.000248 34O 1f+2 -0.000692 0.000922 0.003205 -0.001543 0.002917 0.002089 34O 1f-2 0.000149 -0.000354 0.000461 -0.000425 0.002232 0.000541 34O 1f+3 -0.001134 0.002310 -0.002278 0.002536 -0.002244 0.003538 34O 1f-3 -0.001022 -0.000119 0.000773 -0.000701 0.002329 0.000661 35O 1s -0.004624 -0.001887 0.000375 0.002344 0.008114 -0.003940 35O 2s -0.006221 -0.003469 0.002690 0.004999 0.017988 -0.005192 35O 3s -0.085970 -0.018421 -0.039075 0.009062 0.008042 -0.071540 35O 4s 0.735438 0.241040 0.198433 -0.197648 -0.449374 0.744303 35O 5s -2.374129 -0.770321 -0.205109 1.048911 1.354750 -3.296745 35O 1pz -0.034285 0.048187 -0.037749 -0.043128 -0.028469 0.038173 35O 1px -0.045222 0.037610 -0.016585 -0.013081 -0.029611 -0.017484 35O 1py 0.017799 -0.001879 -0.010458 -0.024060 0.009845 -0.017243 35O 2pz -0.168075 0.059246 -0.145243 -0.093865 -0.008959 -0.035350 35O 2px -0.101147 0.065669 -0.019528 -0.017844 -0.029617 -0.135900 35O 2py -0.044595 -0.010192 0.000696 -0.060463 0.073714 -0.146477 35O 3pz 1.022403 0.290013 0.694729 0.131595 -0.512951 0.884680 35O 3px -0.116764 -0.010595 0.483627 0.435351 0.354327 -0.548131 35O 3py 0.555186 -0.519909 0.288768 0.533216 -0.178225 0.678456 35O 1dz2 0.000614 -0.000227 0.001293 0.005083 0.002018 0.002149 35O 1dxz 0.004397 -0.003640 0.000921 0.002524 0.001998 -0.000525 35O 1dyz 0.003828 0.001664 0.003087 -0.000468 -0.000157 0.006148 35O 1dx2y2 0.003336 -0.007296 -0.003298 0.002448 0.002900 0.003139 35O 1dxy -0.000280 0.007197 -0.000394 -0.004130 -0.003261 0.003456 35O 2dz2 -0.031047 0.031834 0.033573 0.002464 -0.017272 0.042419 35O 2dxz 0.014757 -0.013380 0.020567 0.018097 0.020950 0.002097 35O 2dyz 0.048924 0.002257 -0.022268 0.020648 -0.017460 0.026370 35O 2dx2y2 -0.019932 -0.006889 0.008310 0.022560 0.036595 -0.003714 35O 2dxy -0.017119 0.020003 0.037060 -0.005963 0.014553 -0.008669 35O 1f0 0.000381 0.000451 -0.001077 -0.000771 -0.002056 -0.001122 35O 1f+1 -0.002811 0.000461 -0.002071 0.000177 -0.002391 0.002626 35O 1f-1 -0.001487 0.001874 -0.001172 -0.001841 -0.001887 0.001132 35O 1f+2 0.001248 -0.002346 -0.000391 0.000016 0.001858 0.001437 35O 1f-2 -0.000188 -0.000425 -0.001462 -0.001227 -0.000745 0.000080 35O 1f+3 0.002077 -0.001001 -0.000407 0.000715 0.001731 0.001293 35O 1f-3 0.000111 0.002661 -0.000048 -0.001366 -0.002176 0.002172 276 277 278 279 280 281 1.17232 1.18375 1.18548 1.20476 1.22031 1.22724 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000073 -0.000016 0.000496 0.000098 0.001110 0.000116 0Cu 2s -0.000067 0.000107 -0.002418 -0.000200 -0.001480 0.000202 0Cu 3s 0.000864 -0.000031 0.002613 0.000935 0.012219 0.001881 0Cu 4s -0.000575 -0.001098 0.023218 -0.002265 -0.017970 -0.007010 0Cu 5s 0.002431 0.061783 -0.165880 0.102200 0.204087 0.027661 0Cu 6s -0.079861 0.001867 0.448285 -0.046184 -0.179649 -0.142298 0Cu 1pz 0.003650 0.003646 0.001300 0.010683 -0.007300 -0.018109 0Cu 1px -0.001858 0.000365 -0.001811 0.010350 0.022112 -0.006751 0Cu 1py 0.006903 -0.001569 -0.025351 -0.000601 0.000158 0.014535 0Cu 2pz -0.011657 -0.012205 -0.004205 -0.038232 0.022898 0.057557 0Cu 2px 0.005949 -0.001545 0.003872 -0.033173 -0.066793 0.022006 0Cu 2py -0.023390 0.005259 0.085241 0.001324 0.001527 -0.047094 0Cu 3pz 0.003775 0.009524 0.005146 0.073204 -0.010748 -0.002568 0Cu 3px -0.002597 0.004541 0.019347 0.018035 -0.013429 -0.003976 0Cu 3py 0.024702 -0.005164 -0.085932 0.010713 -0.024826 0.011336 0Cu 1dz2 -0.073878 -0.021578 -0.006026 -0.049817 -0.070401 0.023001 0Cu 1dxz 0.016756 -0.008257 0.010731 0.034467 -0.096937 -0.058099 0Cu 1dyz -0.177053 -0.108650 -0.002042 0.031583 -0.023422 -0.028780 0Cu 1dx2y2 -0.033837 -0.012275 -0.015246 0.049207 0.116349 -0.019961 0Cu 1dxy -0.056610 -0.046825 -0.090640 0.012787 0.023925 0.037850 0Cu 2dz2 -0.046616 -0.005750 -0.000904 -0.045185 -0.051748 0.013146 0Cu 2dxz 0.011308 -0.006464 0.010765 0.034880 -0.077491 -0.038925 0Cu 2dyz -0.108439 -0.043739 0.005394 0.018972 -0.015484 -0.017720 0Cu 2dx2y2 -0.021725 -0.004697 -0.011282 0.040158 0.092369 -0.008869 0Cu 2dxy -0.030847 -0.021113 -0.075280 0.010592 0.023173 0.023902 0Cu 3dz2 0.346684 0.008349 0.010424 0.282964 0.367452 -0.082832 0Cu 3dxz -0.079329 0.045506 -0.082057 -0.210774 0.531130 0.264584 0Cu 3dyz 0.821404 0.215221 0.002689 -0.132330 0.126050 0.122236 0Cu 3dx2y2 0.152241 0.017465 0.096287 -0.266145 -0.642447 0.054065 0Cu 3dxy 0.250517 0.106897 0.489490 -0.074022 -0.167459 -0.163544 0Cu 4pz 0.103822 0.061184 -0.117939 -1.024061 0.160861 -1.038862 0Cu 4px 0.007840 -0.031986 -0.345877 -0.087643 0.665227 -0.426676 0Cu 4py -0.129711 0.032026 0.490770 -0.320424 0.418741 0.755062 0Cu 4dz2 -0.003765 0.278587 -0.041577 -0.709441 0.975861 -0.047564 0Cu 4dxz 0.126105 0.111647 -0.321608 0.881223 0.549320 0.426065 0Cu 4dyz -0.109179 1.288110 0.142618 -1.264560 0.501190 0.203690 0Cu 4dx2y2 -0.067122 0.198150 1.082523 0.067836 -0.674523 -0.130856 0Cu 4dxy 0.250327 0.443083 -0.593439 -0.318492 0.003581 -0.067246 0Cu 1f0 0.000795 -0.000697 -0.001240 -0.000606 -0.003654 -0.002321 0Cu 1f+1 -0.000011 0.000509 -0.000595 0.003193 0.002029 0.001188 0Cu 1f-1 0.000578 -0.000469 -0.001926 0.004615 -0.000992 0.001108 0Cu 1f+2 -0.000095 -0.000914 -0.001986 -0.003489 0.005435 -0.003646 0Cu 1f-2 0.000726 0.001055 -0.004064 0.000890 0.000660 -0.002174 0Cu 1f+3 -0.000904 -0.000009 0.001206 0.002695 0.004345 0.003401 0Cu 1f-3 0.000600 -0.001060 -0.003358 0.001060 0.002485 -0.000411 1Cu 1s -0.000060 -0.000112 -0.000468 -0.000127 -0.001128 -0.000132 1Cu 2s 0.000176 0.000493 0.002317 0.000292 0.001543 -0.000147 1Cu 3s -0.000507 -0.000678 -0.002418 -0.001174 -0.012350 -0.001997 1Cu 4s -0.001143 -0.004248 -0.022492 0.001738 0.017553 0.006620 1Cu 5s 0.020969 0.074196 0.152225 -0.090722 -0.195254 -0.017142 1Cu 6s 0.076783 -0.050857 -0.447467 0.046133 0.179014 0.137471 1Cu 1pz 0.003843 -0.003447 0.001650 0.010767 -0.007263 -0.018150 1Cu 1px -0.002122 -0.000438 -0.001776 0.010423 0.022006 -0.006794 1Cu 1py 0.006879 -0.001556 -0.025327 -0.000468 0.000088 0.014627 1Cu 2pz -0.012295 0.011600 -0.005411 -0.038506 0.022759 0.057696 1Cu 2px 0.006818 0.001592 0.003692 -0.033381 -0.066455 0.022167 1Cu 2py -0.023314 0.005258 0.085142 0.000878 0.001759 -0.047405 1Cu 3pz 0.004200 -0.009498 0.006453 0.073309 -0.010496 -0.002697 1Cu 3px -0.003235 -0.002649 0.020094 0.017769 -0.013518 -0.004301 1Cu 3py 0.024684 -0.005518 -0.085598 0.011178 -0.025003 0.011624 1Cu 1dz2 0.074750 -0.016901 0.008289 0.049086 0.070505 -0.023073 1Cu 1dxz -0.017003 -0.009369 -0.008471 -0.034978 0.097429 0.057621 1Cu 1dyz 0.180856 -0.100216 0.016145 -0.032208 0.023997 0.027631 1Cu 1dx2y2 0.034308 -0.008722 0.016924 -0.048609 -0.116128 0.019727 1Cu 1dxy 0.058463 -0.032381 0.095966 -0.014200 -0.023263 -0.037994 1Cu 2dz2 0.046740 -0.003209 0.001185 0.044792 0.051680 -0.013167 1Cu 2dxz -0.011517 -0.007459 -0.008886 -0.035419 0.077900 0.038533 1Cu 2dyz 0.109587 -0.039730 0.000302 -0.019241 0.015437 0.017037 1Cu 2dx2y2 0.021966 -0.002152 0.011898 -0.039772 -0.092298 0.008755 1Cu 2dxy 0.031578 -0.009936 0.077342 -0.011573 -0.022837 -0.024015 1Cu 3dz2 -0.345114 -0.011276 -0.008594 -0.280335 -0.366540 0.083416 1Cu 3dxz 0.080977 0.054040 0.069036 0.215057 -0.534223 -0.261947 1Cu 3dyz -0.823577 0.177898 -0.030652 0.133824 -0.125051 -0.116939 1Cu 3dx2y2 -0.154003 -0.002502 -0.098220 0.263143 0.641906 -0.053444 1Cu 3dxy -0.253659 0.031844 -0.499064 0.080138 0.165511 0.164817 1Cu 4pz 0.106030 -0.056100 -0.112641 -1.022154 0.160002 -1.040676 1Cu 4px 0.008667 -0.000088 -0.349024 -0.079783 0.664227 -0.423944 1Cu 4py -0.129708 0.027914 0.482785 -0.330962 0.419643 0.754105 1Cu 4dz2 -0.000268 0.271612 -0.009194 0.705787 -0.982078 0.051486 1Cu 4dxz -0.122883 0.167693 0.303479 -0.878849 -0.548917 -0.417784 1Cu 4dyz 0.078823 1.249040 -0.346772 1.266672 -0.533258 -0.190942 1Cu 4dx2y2 0.055223 0.041995 -1.100619 -0.079560 0.670147 0.127794 1Cu 4dxy -0.267361 0.499514 0.515090 0.322133 -0.015080 0.074340 1Cu 1f0 0.000752 0.000551 -0.001319 -0.000593 -0.003670 -0.002303 1Cu 1f+1 0.000042 -0.000601 -0.000536 0.003202 0.002029 0.001202 1Cu 1f-1 0.000546 0.000196 -0.001925 0.004633 -0.000982 0.001128 1Cu 1f+2 -0.000096 0.000746 -0.002122 -0.003451 0.005424 -0.003631 1Cu 1f-2 0.000815 -0.001561 -0.003897 0.000886 0.000668 -0.002158 1Cu 1f+3 -0.000881 0.000107 0.001203 0.002695 0.004359 0.003403 1Cu 1f-3 0.000579 0.000647 -0.003464 0.001079 0.002495 -0.000409 2C 1s 0.000860 0.000149 -0.001949 -0.000941 -0.000219 -0.004441 2C 2s 0.000478 0.012111 -0.002664 -0.007836 0.001125 -0.010245 2C 3s 0.082335 -0.512309 -0.123245 0.278286 -0.083680 0.027866 2C 4s -0.444236 2.463759 0.696572 -1.147236 0.366561 0.159848 2C 5s -0.201131 -0.320849 0.122732 1.334319 -0.671603 0.679875 2C 1pz -0.022573 0.078108 0.089542 -0.039461 0.021164 0.085217 2C 1px -0.049143 0.003981 0.041715 0.001877 -0.029071 0.034820 2C 1py -0.014391 0.090485 -0.017922 -0.029529 0.003231 -0.053777 2C 2pz -0.349508 1.384089 0.379502 -0.648868 0.208056 0.129524 2C 2px 0.233470 0.233065 0.130958 -0.016662 0.157258 0.046155 2C 2py -0.070275 0.909018 0.174041 -0.463687 0.158361 0.156462 2C 3pz -0.060243 0.583157 0.108870 -0.046595 -0.067511 0.379920 2C 3px -0.335547 0.025028 -0.040812 -0.021317 -0.102946 0.183615 2C 3py -0.194642 0.559453 0.376230 -0.012757 0.027774 -0.081542 2C 1dz2 0.005774 -0.004843 -0.016165 -0.006574 -0.000983 -0.014084 2C 1dxz -0.002042 0.000148 -0.009466 -0.005315 0.000483 -0.006646 2C 1dyz 0.002095 -0.014165 0.004942 0.008862 -0.000781 0.000892 2C 1dx2y2 0.002669 -0.000772 -0.008277 -0.007268 0.002082 -0.003922 2C 1dxy -0.005455 -0.004585 -0.002507 -0.001298 -0.000586 -0.001356 2C 2dz2 0.038646 0.507588 0.186377 -0.209901 0.151526 0.260513 2C 2dxz -0.277746 0.292833 0.052139 -0.134726 -0.157480 0.089992 2C 2dyz -0.052177 0.780044 0.221009 -0.391481 0.228975 0.023564 2C 2dx2y2 0.139455 -0.379716 0.020877 0.192411 0.010175 0.124495 2C 2dxy -0.437876 0.146794 0.005533 -0.199379 -0.193907 -0.014813 2C 1f0 0.013540 0.003717 0.011992 0.003008 0.013080 0.008972 2C 1f+1 -0.016373 0.009703 0.005634 -0.007266 -0.008288 0.002861 2C 1f-1 -0.014381 0.037688 0.012556 -0.024450 0.004213 -0.003417 2C 1f+2 -0.006564 -0.011683 -0.004011 0.009458 -0.012966 0.003301 2C 1f-2 -0.002080 0.009058 0.008068 -0.004455 -0.003775 -0.003092 2C 1f+3 0.005289 0.012417 0.003476 -0.003812 0.003577 0.003275 2C 1f-3 0.002971 -0.009282 0.000169 0.001328 0.003058 -0.003587 3C 1s -0.000791 -0.000091 0.002466 0.001452 0.001495 -0.009900 3C 2s -0.000953 -0.011849 0.001399 0.000218 0.002997 -0.021679 3C 3s -0.051744 0.507284 0.232183 0.153684 0.018451 -0.031186 3C 4s 0.270984 -2.435162 -1.162740 -0.782086 -0.172424 0.802208 3C 5s 0.299954 0.374704 -0.311135 0.557464 -0.173015 3.438565 3C 1pz 0.001917 -0.085553 -0.034222 0.055181 0.000101 0.044431 3C 1px 0.045685 -0.039845 -0.017663 -0.024391 -0.046280 0.022444 3C 1py -0.003437 0.069465 0.070215 0.104963 -0.003862 -0.129124 3C 2pz 0.208184 -0.813835 -0.388297 -0.219917 -0.114535 0.158497 3C 2px -0.200270 -0.564318 -0.375638 -0.152178 0.051431 0.123038 3C 2py -0.214031 1.342396 0.663861 0.445752 0.160895 -0.620220 3C 3pz -0.053413 -0.453787 -0.080249 -0.284788 0.112039 0.226264 3C 3px 0.363142 -0.269199 -0.116338 -0.126846 -0.137923 0.131250 3C 3py -0.087446 0.546680 0.476825 -0.011782 0.126931 -1.267861 3C 1dz2 -0.006260 -0.002842 0.005002 -0.018402 0.005463 0.002223 3C 1dxz 0.002903 0.002471 0.006388 -0.007206 0.002039 -0.005183 3C 1dyz 0.004783 -0.014442 -0.008033 0.006931 -0.003721 0.009380 3C 1dx2y2 0.002358 -0.000754 0.002312 -0.015573 0.001146 0.014463 3C 1dxy -0.002825 -0.005397 -0.002580 -0.005180 -0.001674 0.008141 3C 2dz2 -0.237587 0.033805 -0.032359 0.171093 0.119376 -0.151867 3C 2dxz 0.324056 -0.309327 0.030918 -0.061327 -0.140193 0.003144 3C 2dyz 0.018678 0.674950 0.456147 0.164065 0.038298 -0.449496 3C 2dx2y2 0.174843 0.589528 0.297238 0.221026 -0.103649 0.039178 3C 2dxy -0.235468 0.448431 0.176740 0.208794 0.170453 -0.142515 3C 1f0 0.005482 0.027656 0.017179 0.009171 -0.002416 0.009581 3C 1f+1 -0.006131 0.011965 -0.002918 0.006828 0.000325 0.010067 3C 1f-1 -0.006102 0.004929 0.005712 -0.008191 0.003035 -0.012277 3C 1f+2 -0.000050 0.021437 0.014368 0.006216 -0.006844 0.005547 3C 1f-2 -0.000637 0.018319 0.018461 0.004799 0.005777 -0.015621 3C 1f+3 0.022091 -0.012459 -0.002376 -0.012098 -0.011937 0.008120 3C 1f-3 0.005684 0.010942 0.010920 0.005755 -0.004427 -0.014232 4C 1s -0.001049 0.017953 -0.001301 -0.001457 0.000391 0.007190 4C 2s -0.000975 0.045839 -0.007492 0.002223 -0.000768 0.020789 4C 3s -0.138288 0.017908 0.351068 -0.462536 0.149781 -0.119611 4C 4s 0.864755 -1.988172 -1.817296 3.209851 -0.936237 0.548685 4C 5s 0.822473 -5.412873 -1.140695 1.871156 -0.501234 -0.805162 4C 1pz -0.033789 0.111532 0.129382 -0.064868 0.049702 0.088782 4C 1px -0.055593 0.036614 0.063325 0.008940 -0.089099 0.029782 4C 1py -0.009572 0.071288 -0.051054 -0.104332 0.020243 -0.079578 4C 2pz -0.084966 1.301374 -0.055853 -0.232789 0.192078 0.148041 4C 2px -0.040447 0.416688 -0.078428 -0.037876 -0.272301 -0.017809 4C 2py -0.101935 0.862116 0.197442 0.043936 -0.027281 0.331146 4C 3pz -0.209426 -1.652546 0.144350 2.275598 -0.803457 0.613221 4C 3px 0.499241 -0.081405 0.421011 0.784565 -0.601849 0.030804 4C 3py 0.293198 -1.332383 -0.873816 1.180280 -0.749045 0.272937 4C 1dz2 -0.000396 0.005333 0.012144 -0.002903 0.003055 -0.004048 4C 1dxz -0.006371 0.002580 0.006652 -0.007539 0.001372 -0.002561 4C 1dyz 0.001429 0.004054 -0.009971 -0.005482 -0.000852 -0.010441 4C 1dx2y2 0.002525 0.001535 -0.005137 0.019082 -0.005703 0.007291 4C 1dxy 0.000699 0.000831 -0.003884 0.011435 0.001251 -0.000702 4C 2dz2 0.204587 -0.731208 0.124005 0.475343 0.075916 0.224126 4C 2dxz -0.256591 -0.251862 0.104941 0.113308 -0.416445 0.158601 4C 2dyz 0.173518 -0.886263 -0.500802 0.372853 -0.207478 -0.345235 4C 2dx2y2 -0.074981 0.298611 0.031198 0.016147 -0.088720 0.028666 4C 2dxy 0.003690 -0.130501 -0.050326 0.222859 -0.195720 -0.136636 4C 1f0 -0.001566 0.008092 0.007542 -0.018772 0.002896 -0.008609 4C 1f+1 -0.010534 0.001755 0.018162 -0.027431 0.010089 -0.007513 4C 1f-1 -0.011084 0.039008 0.014474 -0.030929 0.011485 0.002462 4C 1f+2 0.004879 -0.016962 -0.025949 0.027679 -0.005001 -0.003380 4C 1f-2 -0.001640 0.014759 0.004226 -0.006831 0.003440 0.003388 4C 1f+3 -0.004932 0.003051 -0.001303 0.000701 0.005854 -0.001400 4C 1f-3 -0.011958 -0.007944 0.019126 -0.016705 0.009666 0.002413 5C 1s 0.000332 -0.017980 -0.001121 -0.002149 -0.001944 0.010011 5C 2s -0.000627 -0.045658 0.003560 -0.002630 -0.005261 0.028930 5C 3s 0.113040 -0.035932 -0.520270 -0.269005 0.005946 -0.047917 5C 4s -0.685372 2.086617 3.149161 1.719627 -0.052740 0.656810 5C 5s -0.670946 5.392538 2.415290 1.367865 0.320866 -2.457675 5C 1pz 0.021868 -0.075495 -0.121357 0.091522 -0.009419 0.098227 5C 1px 0.054473 -0.029977 -0.025843 -0.044903 -0.080488 0.032671 5C 1py -0.001677 0.107385 0.078667 0.147574 -0.013772 -0.088745 5C 2pz -0.037012 -0.729756 0.004407 -0.278377 0.040528 0.322008 5C 2px 0.107898 -0.392761 -0.011342 -0.270016 -0.250622 0.218017 5C 2py -0.061662 1.336166 0.227008 -0.027512 0.152378 -0.593011 5C 3pz 0.235912 1.142841 0.129839 1.422866 -0.168756 1.712679 5C 3px -0.523733 0.827919 0.356399 0.231737 -0.186443 1.073724 5C 3py 0.122463 -1.722664 -1.137678 -0.451815 -0.206829 -2.377445 5C 1dz2 0.002242 0.002130 -0.011641 0.006478 -0.002201 -0.000558 5C 1dxz 0.003557 0.000386 -0.014349 -0.001989 -0.001684 -0.010633 5C 1dyz 0.001091 0.003919 -0.003953 -0.013059 0.003191 0.016695 5C 1dx2y2 -0.000033 0.004450 0.011742 0.012826 -0.003040 0.017282 5C 1dxy -0.004349 0.003192 0.001208 0.001057 -0.006655 0.012173 5C 2dz2 0.073334 -0.252311 -0.330143 0.205554 0.004533 0.408162 5C 2dxz 0.031799 0.332940 -0.075119 0.058789 -0.201035 0.120436 5C 2dyz 0.202924 -0.748607 -0.446663 -0.609288 -0.190446 0.577730 5C 2dx2y2 0.219662 -0.631427 -0.175036 0.075567 -0.247164 -0.110770 5C 2dxy -0.199657 -0.582771 -0.427897 -0.060679 0.152253 0.189906 5C 1f0 -0.004130 0.028710 0.004642 0.001916 0.000334 -0.005374 5C 1f+1 0.006296 0.003968 -0.016336 -0.012187 0.004517 0.001810 5C 1f-1 -0.000539 0.001822 0.000034 0.007997 -0.002876 0.000560 5C 1f+2 -0.001006 0.025397 0.017464 0.013104 0.005350 -0.008203 5C 1f-2 -0.003428 0.017084 0.033895 0.023988 0.004011 -0.009329 5C 1f+3 0.012276 -0.019708 -0.036153 -0.016369 0.002395 0.011148 5C 1f-3 -0.005309 0.005358 0.032276 0.011020 0.004397 -0.010478 6C 1s 0.000284 -0.017695 0.003438 0.001991 0.002105 -0.010135 6C 2s 0.002202 -0.045673 0.002334 0.002204 0.005661 -0.029270 6C 3s -0.113010 0.025822 0.524103 0.270268 -0.005267 0.048863 6C 4s 0.620083 1.703205 -3.413320 -1.705699 0.031746 -0.648460 6C 5s 0.448554 5.052432 -3.121452 -1.335618 -0.369035 2.485375 6C 1pz 0.020354 0.058227 -0.130431 0.091371 -0.009581 0.098627 6C 1px 0.052867 0.027943 -0.028737 -0.044974 -0.080487 0.032915 6C 1py 0.001802 -0.097666 0.092576 0.145819 -0.013212 -0.089698 6C 2pz -0.060383 0.724668 -0.090589 -0.270879 0.036007 0.327423 6C 2px 0.090772 0.390514 -0.061135 -0.263742 -0.251321 0.218078 6C 2py -0.016217 -1.295624 0.399286 -0.041067 0.159183 -0.600908 6C 3pz 0.272364 -1.137163 0.286489 1.406178 -0.147838 1.717503 6C 3px -0.500276 -0.793289 0.467207 0.230007 -0.172809 1.067827 6C 3py 0.070137 1.586641 -1.363078 -0.433317 -0.240126 -2.378170 6C 1dz2 -0.002362 0.003499 0.011318 -0.006318 0.002206 0.000589 6C 1dxz -0.003567 0.002085 0.014165 0.001954 0.001729 0.010650 6C 1dyz -0.001396 0.004246 0.003487 0.013076 -0.003164 -0.016717 6C 1dx2y2 -0.000129 0.002945 -0.012235 -0.012832 0.002941 -0.017294 6C 1dxy 0.004235 0.003491 -0.001739 -0.001076 0.006661 -0.012280 6C 2dz2 -0.064879 -0.209041 0.362897 -0.205695 -0.001621 -0.409923 6C 2dxz -0.041156 0.345753 0.029166 -0.054150 0.199282 -0.115786 6C 2dyz -0.177350 -0.693722 0.542498 0.604320 0.195406 -0.581560 6C 2dx2y2 -0.195979 -0.609644 0.254305 -0.081284 0.248989 0.107886 6C 2dxy 0.216913 -0.513278 0.503849 0.053387 -0.147201 -0.193388 6C 1f0 -0.003300 -0.028137 0.008308 0.001487 0.000546 -0.005664 6C 1f+1 0.006565 -0.005624 -0.015847 -0.012320 0.004431 0.001800 6C 1f-1 -0.000564 -0.001934 0.000317 0.007958 -0.002852 0.000584 6C 1f+2 -0.000278 -0.023066 0.020573 0.012829 0.005486 -0.008232 6C 1f-2 -0.002871 -0.012669 0.035987 0.024037 0.004178 -0.009375 6C 1f+3 0.011780 0.015341 -0.038916 -0.016375 0.002100 0.011412 6C 1f-3 -0.005065 -0.001343 0.032781 0.011053 0.004517 -0.010327 7C 1s 0.000059 0.018133 -0.001234 0.001527 -0.000523 -0.007102 7C 2s -0.001505 0.046917 0.000944 -0.002039 0.000421 -0.020544 7C 3s 0.134430 -0.031940 -0.348099 0.463224 -0.150205 0.118960 7C 4s -0.757512 -1.716767 2.063126 -3.219884 0.946657 -0.555353 7C 5s -0.595949 -5.232309 1.872564 -1.914542 0.560871 0.776069 7C 1pz -0.027923 -0.094900 0.141954 -0.065920 0.050712 0.087598 7C 1px -0.054617 -0.030044 0.070398 0.007776 -0.088146 0.030615 7C 1py -0.006886 -0.075606 -0.040814 -0.104147 0.020649 -0.079579 7C 2pz -0.016145 -1.296503 0.113843 -0.236718 0.202551 0.144264 7C 2px -0.022695 -0.427266 -0.016983 -0.042433 -0.267068 -0.018601 7C 2py -0.058932 -0.836241 0.310932 0.039672 -0.020469 0.328118 7C 3pz -0.275581 1.640889 -0.080405 2.301456 -0.825277 0.617370 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-2.067261 0.637953 33O 1pz 0.048408 0.017500 0.010278 0.014844 0.018383 0.014493 33O 1px -0.008334 -0.021485 0.029088 -0.022731 -0.033884 0.023337 33O 1py 0.051117 0.012023 -0.008819 0.001044 0.009761 -0.014257 33O 2pz 0.074160 -0.099307 -0.054119 0.173268 -0.003037 0.013736 33O 2px -0.116620 0.030374 0.137630 -0.126443 -0.103911 0.052057 33O 2py 0.047989 -0.009239 -0.042454 0.056653 -0.033710 0.014601 33O 3pz 0.253144 0.511583 -0.403145 -0.603297 0.675275 -0.082491 33O 3px -0.171446 -0.891030 0.369736 -1.081762 0.143661 -0.446347 33O 3py 0.050489 -0.142031 0.466144 -0.560429 0.674273 -0.205572 33O 1dz2 0.008951 0.006159 0.002946 0.004476 0.006761 0.004084 33O 1dxz 0.002070 0.001730 -0.001348 0.002511 0.001991 0.001569 33O 1dyz 0.009583 0.001695 -0.001673 -0.003457 0.007346 -0.000292 33O 1dx2y2 -0.005688 -0.006904 0.003146 -0.005579 -0.003451 -0.001127 33O 1dxy 0.000271 -0.003184 0.005871 -0.001002 0.002737 0.002141 33O 2dz2 0.025746 0.025452 -0.030912 -0.002765 0.033897 0.006451 33O 2dxz -0.009821 -0.009137 0.026775 -0.083822 -0.004109 -0.016652 33O 2dyz 0.056382 0.003707 0.011739 -0.026090 0.028746 -0.004531 33O 2dx2y2 0.012114 -0.013107 -0.051312 -0.003188 -0.019297 -0.006593 33O 2dxy 0.027469 -0.020248 0.063457 -0.008257 -0.007693 0.018461 33O 1f0 -0.001452 -0.001481 0.004285 -0.003538 -0.000033 -0.000641 33O 1f+1 0.001633 0.003255 0.001035 -0.001563 0.002585 -0.000205 33O 1f-1 0.000973 0.000161 0.001617 -0.000425 0.002097 0.001086 33O 1f+2 0.000176 -0.000284 -0.005165 0.007822 -0.001814 -0.000715 33O 1f-2 0.000060 0.002549 0.001417 0.000080 0.002054 0.001220 33O 1f+3 0.001589 0.001581 -0.003646 0.003928 0.000959 0.002299 33O 1f-3 0.001118 0.001339 0.000944 0.001591 0.000126 0.002716 34O 1s 0.001537 -0.008993 0.010613 0.005684 0.001619 0.015513 34O 2s 0.007102 -0.019033 0.025013 0.011307 0.002456 0.032778 34O 3s -0.076522 -0.037145 -0.028324 0.029698 0.035001 0.067193 34O 4s 0.482047 0.731449 -0.459196 -0.526079 -0.342846 -1.232339 34O 5s -1.276837 -2.058852 2.785540 2.253907 0.263867 2.651215 34O 1pz 0.040694 -0.007834 0.008263 0.014479 0.002318 0.036625 34O 1px 0.035014 -0.026506 0.039577 0.005936 -0.042007 -0.022242 34O 1py -0.038909 0.002832 -0.023518 0.026269 -0.011056 -0.012406 34O 2pz 0.020764 -0.003024 -0.000974 0.030369 0.016250 0.122371 34O 2px 0.071236 0.082940 0.239572 0.108083 -0.138271 -0.133925 34O 2py 0.012587 -0.066176 -0.077184 -0.011464 -0.029894 -0.092085 34O 3pz 0.196333 0.359649 -0.221494 -0.384720 0.000042 -0.916786 34O 3px -0.035280 -0.876648 1.041814 -0.036588 -0.137127 0.499214 34O 3py -0.334969 0.015019 0.571672 0.378169 0.436399 0.993847 34O 1dz2 -0.002256 -0.002056 0.002468 0.002809 -0.000146 0.002695 34O 1dxz 0.003852 -0.005733 0.002474 0.002850 -0.005218 0.000527 34O 1dyz -0.008953 -0.001013 0.001704 0.002629 0.005724 -0.001227 34O 1dx2y2 -0.006176 0.004082 -0.008275 0.002666 0.003826 -0.002728 34O 1dxy -0.008169 0.004609 -0.007522 0.002451 0.002601 0.002537 34O 2dz2 -0.017868 -0.003613 -0.003320 -0.043064 0.027516 -0.001956 34O 2dxz -0.006878 -0.015377 0.004018 0.020732 -0.028258 -0.025908 34O 2dyz -0.066155 -0.012470 0.004374 0.030814 -0.008925 0.015092 34O 2dx2y2 -0.028523 0.002911 0.075043 0.023052 -0.004017 -0.001940 34O 2dxy -0.009961 0.023120 -0.068807 0.019397 0.019922 0.040668 34O 1f0 -0.001057 -0.000389 0.003508 0.000825 0.000363 0.000348 34O 1f+1 0.001587 -0.000998 -0.005108 -0.003686 0.000708 0.000719 34O 1f-1 -0.001410 0.001327 0.001356 0.000494 0.001610 0.000700 34O 1f+2 -0.001098 0.002346 -0.002612 0.002028 0.002883 -0.002440 34O 1f-2 -0.002565 0.000486 0.000805 0.000753 0.001601 -0.004623 34O 1f+3 0.002450 0.001014 -0.008228 -0.004805 0.001354 0.001644 34O 1f-3 -0.002662 0.003624 0.000883 0.001214 0.002120 -0.003151 35O 1s -0.002142 0.008911 -0.006376 0.013295 -0.002594 0.006259 35O 2s -0.008225 0.018393 -0.014713 0.029027 -0.007741 0.013684 35O 3s 0.069335 0.047612 0.009276 0.023741 0.048805 0.017155 35O 4s -0.413859 -0.757391 0.338073 -0.953722 -0.168527 -0.462171 35O 5s 1.289793 1.651865 -1.781587 3.611025 -0.647540 0.992223 35O 1pz -0.045266 0.009709 -0.002143 0.029659 -0.005733 0.026045 35O 1px -0.012466 0.006499 0.007133 0.010209 -0.054710 -0.009986 35O 1py -0.041836 0.015024 -0.030726 0.009759 -0.029819 -0.027561 35O 2pz -0.003281 -0.050126 -0.017404 0.124818 -0.006801 0.060742 35O 2px -0.028163 -0.127694 -0.086662 0.108759 -0.203921 -0.054335 35O 2py -0.029661 -0.053385 -0.103956 0.109238 -0.092426 -0.013224 35O 3pz -0.159378 -0.125977 0.348021 -1.106425 0.163670 -0.499354 35O 3px 0.192386 0.687410 -0.616687 1.296622 -0.441784 0.293722 35O 3py -0.148212 0.007318 0.122932 -0.240326 -0.310643 -0.125138 35O 1dz2 -0.006837 0.000807 0.000951 0.002001 -0.005493 0.001636 35O 1dxz -0.005818 0.006129 -0.001913 0.004265 -0.007145 0.001172 35O 1dyz -0.010813 0.001880 -0.000208 -0.002439 -0.007426 -0.000647 35O 1dx2y2 0.001378 -0.005148 0.004806 -0.006121 0.004686 0.002076 35O 1dxy -0.001901 0.000994 0.000503 -0.003620 0.001473 -0.002331 35O 2dz2 -0.031903 0.001902 -0.002472 -0.064192 0.025547 -0.014021 35O 2dxz 0.018904 0.011398 -0.014841 0.019076 -0.047123 -0.000135 35O 2dyz -0.072292 -0.003527 0.020272 -0.006799 -0.017392 0.002185 35O 2dx2y2 -0.000273 -0.019607 -0.021281 0.034446 -0.001706 0.023123 35O 2dxy 0.015301 -0.013341 -0.060871 0.026202 -0.036093 -0.011045 35O 1f0 -0.001281 0.002594 0.000206 0.000989 -0.001593 -0.001026 35O 1f+1 -0.002809 -0.000249 0.003438 -0.003953 0.002419 0.000272 35O 1f-1 -0.002868 0.001990 0.003462 -0.003770 -0.001193 0.001034 35O 1f+2 0.002960 -0.002691 -0.000238 -0.000572 0.002457 -0.001754 35O 1f-2 -0.000180 -0.001693 0.001045 0.000858 0.000687 0.000093 35O 1f+3 -0.000618 -0.001009 0.000629 -0.004318 0.003000 -0.002574 35O 1f-3 -0.003172 0.001693 0.005096 -0.005294 0.002587 -0.000573 282 283 284 285 286 287 1.23175 1.30478 1.30900 1.31330 1.32759 1.32772 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000077 0.001944 -0.000845 -0.000267 -0.001722 -0.005796 0Cu 2s 0.000620 -0.003535 0.002064 0.000623 0.004893 0.016714 0Cu 3s 0.000008 0.020177 -0.007869 -0.002528 -0.014887 -0.049681 0Cu 4s -0.006999 0.002791 -0.007204 -0.001849 -0.024873 -0.086400 0Cu 5s -0.000365 -0.099031 0.006174 0.047567 0.641038 2.255014 0Cu 6s -0.109440 -0.088948 0.261564 0.018537 -0.078355 -0.148392 0Cu 1pz 0.016468 0.000568 -0.003718 -0.009159 -0.002474 -0.003904 0Cu 1px 0.001606 -0.011053 0.002927 -0.002686 0.003546 0.011506 0Cu 1py 0.016941 0.014455 -0.007554 0.001075 -0.000589 0.005811 0Cu 2pz -0.054033 -0.001410 0.012844 0.033226 0.003466 0.015561 0Cu 2px -0.005757 0.037289 -0.010643 0.009747 -0.014437 -0.041198 0Cu 2py -0.053481 -0.051719 0.029015 -0.003839 0.001826 -0.020971 0Cu 3pz 0.026260 -0.004417 -0.011584 -0.051073 0.043197 -0.037644 0Cu 3px 0.010388 -0.029405 0.012735 -0.014911 0.036500 0.062316 0Cu 3py -0.006193 0.073231 -0.046746 0.005775 0.002308 0.031630 0Cu 1dz2 -0.034699 0.001884 0.002285 -0.061878 -0.025414 -0.006168 0Cu 1dxz 0.056464 -0.006238 -0.004863 0.020998 0.026337 -0.031266 0Cu 1dyz 0.001336 0.037537 -0.007973 -0.113095 0.008816 0.005689 0Cu 1dx2y2 0.004514 0.024831 -0.027097 -0.009763 0.021420 0.030785 0Cu 1dxy 0.054008 -0.043438 0.018437 -0.049346 0.002792 0.012675 0Cu 2dz2 -0.024928 0.000393 0.002685 -0.041001 -0.002627 -0.006503 0Cu 2dxz 0.037451 -0.007274 0.002818 0.008449 -0.005157 -0.014490 0Cu 2dyz 0.000636 0.025593 -0.009055 -0.088803 0.001547 0.006965 0Cu 2dx2y2 0.005621 0.012268 -0.025887 -0.010916 0.005603 0.020917 0Cu 2dxy 0.033222 -0.017550 0.030655 -0.036595 0.002896 0.009641 0Cu 3dz2 0.164894 -0.026843 -0.018970 0.448984 0.014373 0.034100 0Cu 3dxz -0.245785 0.060271 -0.021333 -0.091698 0.036055 0.107978 0Cu 3dyz -0.011478 -0.257855 0.063493 1.001286 -0.024977 -0.088710 0Cu 3dx2y2 -0.040550 -0.121031 0.186329 0.122664 -0.043731 -0.160120 0Cu 3dxy -0.232375 0.111085 -0.212995 0.409293 -0.028008 -0.084674 0Cu 4pz 0.459948 0.054183 -0.032689 0.275198 -0.602626 0.380732 0Cu 4px -0.099780 -0.040283 0.081053 0.080276 -0.358740 -0.543088 0Cu 4py 1.234162 -0.329588 -0.198797 -0.051818 -0.113800 -0.242189 0Cu 4dz2 -0.114703 -0.026811 0.224363 0.117159 -0.020287 0.562598 0Cu 4dxz 0.160779 -0.090079 0.217894 -0.493564 0.331374 0.649147 0Cu 4dyz -0.395056 -0.021004 0.269939 -0.454641 -0.292466 0.298873 0Cu 4dx2y2 -0.111837 -0.603829 0.359724 -0.290271 -0.336672 -1.107548 0Cu 4dxy -0.611627 0.842887 -0.392167 -0.127224 -0.062115 -0.077072 0Cu 1f0 -0.002124 0.002408 0.000313 0.001324 -0.000119 0.001814 0Cu 1f+1 -0.000316 0.000240 0.000401 -0.000374 -0.000463 -0.000642 0Cu 1f-1 -0.004179 0.002237 0.000770 -0.001265 0.001083 0.000189 0Cu 1f+2 0.000283 0.000746 0.000148 0.002104 -0.001038 -0.000965 0Cu 1f-2 -0.003104 0.002807 0.000327 -0.000161 0.000429 0.000142 0Cu 1f+3 0.001653 -0.001779 -0.000869 -0.001044 -0.000367 -0.002056 0Cu 1f-3 -0.001703 0.000844 0.000434 0.000589 -0.000114 -0.000810 1Cu 1s 0.000090 0.001963 0.000874 -0.000262 -0.001433 -0.005842 1Cu 2s -0.000679 -0.003553 -0.002247 0.000604 0.004185 0.016764 1Cu 3s 0.000069 0.020400 0.007941 -0.002499 -0.012195 -0.050223 1Cu 4s 0.007479 0.002616 0.008924 -0.001865 -0.021938 -0.086154 1Cu 5s -0.011152 -0.103707 -0.044744 0.051680 0.590937 2.272218 1Cu 6s 0.113135 -0.090270 -0.257031 0.011171 -0.010080 -0.175890 1Cu 1pz 0.016607 -0.000556 -0.003744 0.009234 -0.000321 0.004874 1Cu 1px 0.001783 0.011277 0.002811 0.002620 -0.002829 -0.011858 1Cu 1py 0.016894 -0.014785 -0.006878 -0.001373 -0.003363 -0.005074 1Cu 2pz -0.054502 0.001365 0.013002 -0.033531 -0.004288 -0.016018 1Cu 2px -0.006356 -0.038044 -0.010285 -0.009656 0.008615 0.043245 1Cu 2py -0.053323 0.052881 0.026592 0.005022 0.011892 0.018374 1Cu 3pz 0.026628 0.004195 -0.012553 0.051748 0.055278 0.010855 1Cu 3px 0.010911 0.029730 0.012871 0.015939 -0.000279 -0.072069 1Cu 3py -0.006304 -0.074264 -0.043322 -0.008005 -0.013677 -0.029121 1Cu 1dz2 0.034754 0.001295 0.000849 -0.062601 0.019839 -0.019556 1Cu 1dxz -0.056569 -0.004262 0.005262 0.020120 -0.038997 -0.013004 1Cu 1dyz -0.000730 0.038806 0.013216 -0.112540 -0.002430 0.008750 1Cu 1dx2y2 -0.004378 0.026627 0.026457 -0.009088 -0.002135 0.038941 1Cu 1dxy -0.054289 -0.043625 -0.013892 -0.049365 0.004448 0.011300 1Cu 2dz2 0.024888 -0.000153 -0.000424 -0.041880 -0.000180 -0.007831 1Cu 2dxz -0.037475 -0.006136 -0.002414 0.007865 -0.003260 -0.014832 1Cu 2dyz -0.000301 0.026208 0.013292 -0.088023 0.004181 0.006373 1Cu 2dx2y2 -0.005597 0.013597 0.025733 -0.009800 0.006326 0.021915 1Cu 2dxy -0.033385 -0.018241 -0.027807 -0.037598 0.002783 0.009153 1Cu 3dz2 -0.164296 -0.023907 -0.005545 0.456375 -0.004592 0.044399 1Cu 3dxz 0.245581 0.052531 0.020040 -0.086505 0.026684 0.109213 1Cu 3dyz 0.008732 -0.263391 -0.111930 0.995140 -0.045923 -0.082670 1Cu 3dx2y2 0.040041 -0.130710 -0.186443 0.114498 -0.048654 -0.167359 1Cu 3dxy 0.233081 0.115076 0.184774 0.415740 -0.025046 -0.081345 1Cu 4pz 0.464239 -0.035356 -0.016855 -0.274994 -0.706508 -0.004352 1Cu 4px -0.100017 0.052576 0.072828 -0.089047 -0.031656 0.654606 1Cu 4py 1.232407 0.312192 -0.211340 0.049026 0.021001 0.249497 1Cu 4dz2 0.109348 -0.034778 -0.231449 0.107284 0.310777 0.474969 1Cu 4dxz -0.172908 -0.098832 -0.216698 -0.506858 0.048514 0.706698 1Cu 4dyz 0.393019 -0.062195 -0.247334 -0.454851 0.432043 0.115142 1Cu 4dx2y2 0.114428 -0.635719 -0.308944 -0.318226 -0.266869 -1.124916 1Cu 4dxy 0.610687 0.831247 0.371319 -0.116172 0.035214 -0.083660 1Cu 1f0 -0.002148 -0.002392 0.000444 -0.001298 -0.000974 -0.001500 1Cu 1f+1 -0.000327 -0.000263 0.000360 0.000355 -0.000067 0.000758 1Cu 1f-1 -0.004184 -0.002193 0.000867 0.001277 0.000818 -0.000745 1Cu 1f+2 0.000255 -0.000701 0.000178 -0.002111 -0.000348 0.001393 1Cu 1f-2 -0.003123 -0.002791 0.000401 0.000187 0.000308 -0.000292 1Cu 1f+3 0.001660 0.001718 -0.000965 0.000993 0.000683 0.001883 1Cu 1f-3 -0.001715 -0.000811 0.000471 -0.000595 0.000330 0.000723 2C 1s 0.009693 0.004578 0.002243 -0.008668 -0.008035 -0.007046 2C 2s 0.019944 0.015377 0.008338 -0.024998 -0.029850 -0.026194 2C 3s 0.077886 -0.202436 -0.236210 0.213092 0.577838 0.429663 2C 4s -0.975106 0.709511 1.242057 -0.280123 -2.626752 -1.799252 2C 5s -2.940980 -1.407881 1.450315 5.558462 -1.815987 -0.272499 2C 1pz -0.126915 -0.030324 -0.034987 0.096702 -0.007118 0.038121 2C 1px -0.034510 0.035924 -0.025310 0.001068 0.045982 0.054628 2C 1py -0.056063 0.018266 0.138041 0.031644 -0.053474 -0.077268 2C 2pz -0.692236 0.267958 0.441620 -0.272142 -1.019902 -0.746637 2C 2px -0.201781 -0.001049 0.045887 -0.033130 -0.181198 -0.163246 2C 2py -0.271679 0.239094 0.169128 -0.151143 -0.784846 -0.437514 2C 3pz -1.187718 -0.217481 0.497628 1.295491 -0.467748 -0.269395 2C 3px -0.447967 -0.015201 0.170423 0.356279 0.169737 0.103848 2C 3py -0.161304 0.048158 0.301473 0.464580 -1.011947 -0.473180 2C 1dz2 0.008977 0.003596 0.017676 -0.008262 0.013131 -0.002020 2C 1dxz 0.006286 -0.000847 0.008590 -0.001414 0.000045 -0.004689 2C 1dyz 0.014825 -0.002668 -0.015653 -0.008024 0.001471 0.009522 2C 1dx2y2 -0.010112 -0.001036 0.014159 0.005648 0.009766 -0.003664 2C 1dxy 0.001079 -0.002492 0.001532 0.000897 0.003641 0.001163 2C 2dz2 -0.139555 0.104161 -0.036570 -0.062631 -0.420016 -0.215321 2C 2dxz 0.090300 0.172877 0.031538 -0.130942 -0.337113 -0.123728 2C 2dyz -0.526960 0.103131 0.143581 -0.203656 -0.182661 -0.274845 2C 2dx2y2 -0.064773 -0.115328 -0.150047 0.142627 0.333840 0.222534 2C 2dxy -0.198146 0.021996 0.056424 -0.127687 0.129870 0.028115 2C 1f0 0.002133 -0.002343 0.003664 0.004932 -0.008555 -0.003543 2C 1f+1 -0.015401 0.001840 0.001622 -0.008329 0.016416 0.007051 2C 1f-1 0.001404 0.008488 0.023559 -0.012206 -0.048919 -0.022692 2C 1f+2 0.022570 0.004313 -0.003950 -0.000250 -0.006250 -0.000278 2C 1f-2 0.009002 0.010709 0.016700 -0.003235 -0.026395 -0.010116 2C 1f+3 -0.004560 0.004199 -0.005497 -0.007420 -0.003841 -0.000863 2C 1f-3 -0.015249 -0.006554 0.002163 0.008759 0.018718 0.006793 3C 1s -0.004343 0.000594 -0.001357 0.007594 -0.007126 -0.009550 3C 2s -0.012023 0.004159 -0.002426 0.021174 -0.027283 -0.033517 3C 3s 0.117496 -0.088381 0.087835 -0.152508 0.563950 0.503815 3C 4s -0.237382 0.476312 -0.581638 0.026035 -2.601311 -1.957450 3C 5s 1.235522 1.376812 -3.249596 -5.618063 -0.701476 0.867028 3C 1pz -0.038984 0.039442 -0.030495 -0.022192 -0.162616 -0.035440 3C 1px -0.013260 -0.029373 -0.027326 -0.063253 -0.073760 -0.037109 3C 1py -0.059918 0.000692 -0.022875 0.081739 -0.072554 -0.055117 3C 2pz 0.014531 0.086723 -0.093370 0.060215 -0.471581 -0.488289 3C 2px -0.053481 0.095742 -0.107494 0.089152 -0.364760 -0.318160 3C 2py 0.084980 -0.243453 0.149976 -0.161042 1.063747 0.797050 3C 3pz -0.141685 0.272455 -0.661398 -0.473150 -0.492293 -0.412677 3C 3px -0.023387 0.164850 -0.346484 -0.407800 -0.380586 -0.265386 3C 3py -0.455720 -0.355761 0.403584 1.335858 0.417505 -0.126055 3C 1dz2 0.005253 0.000061 -0.013057 -0.001505 0.016626 -0.005857 3C 1dxz 0.001793 -0.000590 -0.009091 0.004461 0.013149 -0.001341 3C 1dyz -0.000160 0.005353 0.005919 -0.005833 -0.018000 -0.003073 3C 1dx2y2 0.008120 0.004818 0.000387 -0.006827 0.010538 0.002164 3C 1dxy 0.001757 -0.002478 0.001699 -0.008894 -0.004450 -0.003596 3C 2dz2 -0.183125 0.097757 -0.126955 0.054443 -0.115974 -0.004142 3C 2dxz -0.053946 -0.061193 0.006191 0.018840 -0.225021 -0.239791 3C 2dyz 0.118520 -0.120947 -0.226224 -0.203343 0.359407 0.160396 3C 2dx2y2 -0.072545 -0.158666 0.189557 -0.129033 0.245353 0.361346 3C 2dxy 0.027657 0.043738 -0.055298 -0.041217 0.264092 0.253298 3C 1f0 0.006379 -0.004372 0.026177 -0.008361 0.027259 0.024335 3C 1f+1 -0.004840 0.000491 0.005872 -0.006473 -0.001225 0.011615 3C 1f-1 0.004315 -0.002051 -0.008219 -0.004959 -0.005792 -0.004914 3C 1f+2 0.006690 -0.006261 0.025199 -0.004692 0.031387 0.021065 3C 1f-2 0.006867 0.004881 -0.000358 -0.003562 0.011146 0.003714 3C 1f+3 -0.001177 -0.015052 -0.001174 -0.003607 -0.014397 -0.008471 3C 1f-3 -0.003002 -0.006568 -0.008971 -0.009716 -0.003090 -0.008400 4C 1s -0.011885 0.001068 -0.010585 -0.000728 0.020088 0.000657 4C 2s -0.033595 0.003327 -0.031486 0.000218 0.057718 0.000660 4C 3s 0.024278 -0.087182 0.216076 -0.054807 -0.308729 0.115013 4C 4s -0.299878 0.126788 -0.309717 0.808835 0.523718 -0.340109 4C 5s 2.733548 -0.378379 0.577710 1.647674 -0.980638 -0.721774 4C 1pz -0.091303 0.017586 0.047584 0.089119 -0.167316 -0.046533 4C 1px -0.003372 0.081459 0.020521 -0.032489 -0.015413 0.023700 4C 1py -0.130266 -0.020834 0.048501 0.039408 -0.052763 -0.076322 4C 2pz -0.710053 0.353248 0.537537 -0.288836 -1.023094 -0.964346 4C 2px -0.103836 0.288189 0.081620 -0.380408 -0.161597 -0.180404 4C 2py -0.332394 0.357459 0.067479 -0.301619 -0.857953 -0.516592 4C 3pz -1.770554 -1.054786 2.172963 6.153587 -3.155919 -1.298667 4C 3px -0.112248 -0.153931 0.110819 1.090057 -0.721678 -0.344648 4C 3py -1.693823 -0.815856 1.731365 4.351567 -1.383223 -0.866312 4C 1dz2 0.016821 0.007408 -0.014888 -0.011810 -0.023024 0.004588 4C 1dxz 0.010876 -0.005084 -0.011296 -0.005804 -0.011798 0.004403 4C 1dyz 0.018923 0.002038 0.013999 -0.023065 0.001456 -0.009421 4C 1dx2y2 -0.008712 -0.001780 -0.016334 0.001897 -0.014716 -0.007093 4C 1dxy 0.002713 0.007604 0.001270 -0.001186 -0.003966 -0.005014 4C 2dz2 0.301101 -0.301572 -0.484679 0.305124 0.565866 0.513395 4C 2dxz -0.099080 -0.025297 -0.398897 -0.168003 0.784095 0.580910 4C 2dyz 0.585384 -0.167846 -0.054568 0.113262 0.555568 0.287272 4C 2dx2y2 0.377886 0.220242 0.229728 -0.127167 -1.273686 -0.654245 4C 2dxy 0.367088 0.299892 0.174018 -0.136191 -0.335079 -0.135277 4C 1f0 -0.010136 -0.000907 0.008572 -0.004134 0.010297 0.005948 4C 1f+1 -0.012858 -0.010806 0.004678 0.005108 0.017184 0.019869 4C 1f-1 -0.018688 0.006253 0.004596 -0.004192 -0.019936 -0.016911 4C 1f+2 0.009427 0.002633 0.005950 0.007427 0.001076 -0.012507 4C 1f-2 -0.005440 0.002778 0.002606 -0.005131 -0.005005 -0.007405 4C 1f+3 -0.002871 -0.002992 0.000842 0.005786 -0.007233 -0.006657 4C 1f-3 -0.003915 -0.018511 -0.002209 0.011226 0.013957 0.019881 5C 1s 0.005443 0.002214 0.022587 0.001460 0.011636 0.002688 5C 2s 0.017445 0.008201 0.065832 0.001652 0.033988 0.007294 5C 3s -0.219657 -0.196800 -0.454105 0.065836 -0.179064 0.033256 5C 4s 1.294265 0.749783 0.833420 -0.851411 0.281001 0.086274 5C 5s -0.195721 0.282600 -0.379789 -1.699433 -0.978113 -0.143124 5C 1pz -0.076682 0.103760 -0.018230 -0.029273 -0.142171 -0.017696 5C 1px -0.031311 -0.066373 0.005427 -0.079741 -0.077976 -0.048817 5C 1py -0.051486 -0.023201 0.030219 0.077188 0.068981 0.045169 5C 2pz 0.209998 0.346992 -0.090256 0.212962 -0.399816 -0.573654 5C 2px 0.050286 -0.453347 -0.077602 -0.181980 -0.425806 -0.471124 5C 2py -0.049739 -0.485471 -0.076919 -0.314588 1.259403 0.941662 5C 3pz 0.891898 1.033456 -1.472333 -3.931928 -1.456366 0.261635 5C 3px 0.367634 0.535610 -1.244330 -2.511417 -0.841745 0.197374 5C 3py -1.273807 -1.658718 3.321054 6.297175 1.967125 0.107432 5C 1dz2 -0.001374 -0.003231 0.016849 -0.001393 -0.013861 0.013700 5C 1dxz -0.007275 -0.000163 -0.002142 0.003492 -0.007840 0.007022 5C 1dyz 0.005197 0.001438 -0.002446 -0.018302 0.018577 0.009262 5C 1dx2y2 0.010351 0.005991 0.021256 -0.009877 -0.013144 0.004121 5C 1dxy 0.006846 0.002679 0.003645 -0.014364 -0.000294 0.002678 5C 2dz2 -0.083353 -0.006532 0.448368 0.168383 0.131727 0.342054 5C 2dxz -0.024984 -0.359622 0.297883 -0.133504 0.536013 0.509485 5C 2dyz 0.137851 -0.184990 0.083862 -0.018219 -0.119828 -0.249582 5C 2dx2y2 -0.305417 0.043946 -0.286852 -0.089056 -1.288276 -0.907030 5C 2dxy -0.038199 0.570792 -0.179805 0.240207 -0.534790 -0.304978 5C 1f0 0.003227 -0.021465 -0.011687 -0.010149 0.021617 0.020963 5C 1f+1 0.000710 0.000926 -0.010655 0.004770 0.016150 0.017757 5C 1f-1 -0.004009 -0.003514 0.007017 -0.000175 -0.007431 0.002080 5C 1f+2 0.001267 0.005852 -0.006851 0.000621 0.014169 0.013671 5C 1f-2 0.006821 0.020987 0.009143 0.004122 -0.001545 -0.000679 5C 1f+3 -0.011235 0.003097 -0.003615 0.007793 0.001713 0.009311 5C 1f-3 0.012708 0.021284 0.005651 0.000486 -0.009495 -0.016113 6C 1s -0.005368 0.001697 -0.022762 0.000236 -0.008888 0.008022 6C 2s -0.017243 0.006692 -0.066249 -0.001923 -0.026179 0.022900 6C 3s 0.219045 -0.186956 0.456100 0.089398 0.173202 -0.054430 6C 4s -1.296608 0.739094 -0.811906 -0.891942 -0.180115 0.193458 6C 5s 0.183134 0.284526 0.473725 -1.658649 0.832981 -0.652489 6C 1pz -0.077723 -0.101491 -0.018798 0.026808 -0.115226 0.089127 6C 1px -0.030585 0.068332 0.000265 0.077480 -0.043175 0.082296 6C 1py -0.051199 0.023309 0.035068 -0.073062 0.037568 -0.075785 6C 2pz 0.205761 -0.341230 -0.078020 -0.228940 -0.044896 0.706378 6C 2px 0.051810 0.456812 -0.107326 0.171404 -0.124005 0.632049 6C 2py -0.044329 0.471935 -0.090815 0.340224 0.596156 -1.464438 6C 3pz 0.891104 -1.105417 -1.662566 3.827542 -1.502237 0.496254 6C 3px 0.361679 -0.571864 -1.378077 2.441801 -0.906134 0.234918 6C 3py -1.268139 1.791825 3.631367 -6.092515 1.826302 -1.066992 6C 1dz2 0.001352 -0.003513 -0.016706 -0.001926 0.018980 0.004856 6C 1dxz 0.007256 -0.000092 0.001763 0.003690 0.010388 0.002385 6C 1dyz -0.005153 0.001371 0.003390 -0.018476 -0.010952 0.017229 6C 1dx2y2 -0.010282 0.005507 -0.020799 -0.010605 0.013618 -0.003273 6C 1dxy -0.006916 0.002707 -0.003332 -0.014387 0.001891 0.002145 6C 2dz2 0.084458 -0.016641 -0.459817 0.144271 0.057166 0.365104 6C 2dxz 0.021591 -0.360268 -0.291363 -0.157623 -0.200389 0.716570 6C 2dyz -0.135885 -0.192964 -0.075066 -0.016501 -0.029541 -0.280405 6C 2dx2y2 0.305997 0.038963 0.302123 -0.048173 0.647908 -1.444297 6C 2dxy 0.044165 0.570976 0.162189 0.258048 0.304334 -0.543012 6C 1f0 0.003394 0.020652 -0.012394 0.010226 0.007540 -0.029734 6C 1f+1 0.000629 -0.001442 -0.010159 -0.004980 0.004797 -0.023985 6C 1f-1 -0.003937 0.003526 0.006959 0.000248 -0.007385 0.001874 6C 1f+2 0.001317 -0.006277 -0.006354 -0.000568 0.005091 -0.019452 6C 1f-2 0.006740 -0.020844 0.009959 -0.003710 -0.001146 0.001418 6C 1f+3 -0.011379 -0.003028 -0.002883 -0.007802 -0.003249 -0.009570 6C 1f-3 0.012631 -0.020964 0.006139 -0.000425 0.000113 0.019159 7C 1s 0.011860 0.001253 0.010358 -0.000688 -0.016955 0.010727 7C 2s 0.033501 0.003897 0.030666 0.000359 -0.049391 0.029792 7C 3s -0.023710 -0.093319 -0.203740 -0.054882 0.327296 -0.058225 7C 4s 0.298128 0.136533 0.242093 0.805898 -0.652004 -0.017476 7C 5s -2.711560 -0.396657 -0.632660 1.626854 0.407477 -1.108543 7C 1pz -0.090897 -0.012856 0.051241 -0.088436 -0.119761 0.128448 7C 1px -0.005188 -0.080591 0.023592 0.030971 -0.025127 -0.014468 7C 1py -0.130440 0.020355 0.049535 -0.037102 -0.005038 0.088448 7C 2pz -0.714203 -0.333799 0.517988 0.310035 -0.400825 1.353131 7C 2px -0.105240 -0.281012 0.072838 0.390441 -0.048106 0.241730 7C 2py -0.334748 -0.348452 0.056034 0.300179 -0.484602 0.885914 7C 3pz -1.775074 1.065172 2.474408 -6.128919 -1.899422 2.634707 7C 3px -0.087766 0.135359 0.170189 -1.065864 -0.439329 0.682962 7C 3py -1.680153 0.824446 1.944589 -4.289336 -0.646098 1.409196 7C 1dz2 -0.016524 0.007764 0.015511 -0.010497 0.022255 -0.007158 7C 1dxz -0.011150 -0.004572 0.011588 -0.005154 0.012891 -0.002680 7C 1dyz -0.018961 0.001920 -0.012661 -0.023873 -0.005564 -0.007726 7C 1dx2y2 0.008566 -0.001439 0.016202 0.002839 0.009192 -0.013526 7C 1dxy -0.002678 0.007643 -0.001320 -0.001354 0.001031 -0.006699 7C 2dz2 -0.304191 -0.284994 0.471740 0.326615 -0.226425 0.724317 7C 2dxz 0.098109 -0.018089 0.394401 -0.150888 -0.387886 0.915003 7C 2dyz -0.586121 -0.159514 0.047292 0.110328 -0.340304 0.534062 7C 2dx2y2 -0.375001 0.215667 -0.221174 -0.125071 0.765048 -1.205518 7C 2dxy -0.365217 0.296966 -0.176512 -0.139512 0.218493 -0.282278 7C 1f0 -0.009745 0.001152 0.008562 0.004803 0.005449 -0.009610 7C 1f+1 -0.013105 0.011108 0.004149 -0.005147 0.004931 -0.026240 7C 1f-1 -0.018680 -0.005776 0.004353 0.004464 -0.008987 0.024985 7C 1f+2 0.009182 -0.002572 0.006237 -0.007001 0.007649 0.010077 7C 1f-2 -0.005859 -0.002460 0.002018 0.005280 -0.000319 0.008764 7C 1f+3 -0.003232 0.002927 0.000669 -0.005669 -0.002640 0.009302 7C 1f-3 -0.003870 0.018201 -0.002307 -0.011681 0.001877 -0.024286 8C 1s 0.004322 0.000586 0.001043 0.007800 0.001053 -0.011857 8C 2s 0.012005 0.003990 0.001608 0.021869 0.005750 -0.042885 8C 3s -0.118796 -0.085982 -0.085198 -0.169363 -0.223591 0.723797 8C 4s 0.245616 0.472686 0.601677 0.112884 1.239386 -3.022417 8C 5s -1.224353 1.510368 3.515093 -5.452728 1.212144 0.442054 8C 1pz -0.039638 -0.041079 -0.033901 0.018096 -0.124188 0.113211 8C 1px -0.012447 0.028562 -0.028340 0.060368 -0.044622 0.066441 8C 1py -0.059657 -0.001152 -0.019021 -0.083017 -0.032840 0.083583 8C 2pz 0.010987 -0.082194 -0.094945 -0.078854 -0.152946 0.670482 8C 2px -0.053708 -0.090201 -0.107973 -0.099512 -0.150708 0.460171 8C 2py 0.090942 0.234857 0.149195 0.190501 0.503941 -1.236710 8C 3pz -0.149096 -0.289691 -0.692309 0.430826 -0.232408 0.610310 8C 3px -0.015494 -0.177118 -0.359472 0.389410 -0.200341 0.411287 8C 3py -0.451577 0.375977 0.468825 -1.304390 0.460255 -0.094647 8C 1dz2 -0.005263 0.000227 0.013103 -0.001333 -0.017402 0.003477 8C 1dxz -0.001763 -0.000342 0.008858 0.004708 -0.012087 0.005434 8C 1dyz 0.000205 0.005281 -0.005560 -0.005702 0.014118 -0.011943 8C 1dx2y2 -0.008026 0.004729 -0.000102 -0.006970 -0.007904 0.006785 8C 1dxy -0.001753 -0.002671 -0.001246 -0.008700 0.002076 -0.005249 8C 2dz2 0.180390 0.099210 0.121990 0.057435 0.097896 -0.056446 8C 2dxz 0.056276 -0.063145 -0.004949 0.027686 0.070835 -0.327678 8C 2dyz -0.121657 -0.108786 0.236324 -0.199776 -0.222474 0.324238 8C 2dx2y2 0.071394 -0.156121 -0.185220 -0.141091 -0.022393 0.438812 8C 2dxy -0.026894 0.049011 0.051326 -0.046234 -0.093151 0.359135 8C 1f0 0.006249 0.004828 0.025904 0.010067 0.010757 -0.034431 8C 1f+1 -0.004687 -0.000609 0.005654 0.006681 -0.007051 -0.009806 8C 1f-1 0.004393 0.001699 -0.008743 0.004511 -0.002684 0.007204 8C 1f+2 0.006803 0.006832 0.025224 0.006410 0.016525 -0.033864 8C 1f-2 0.006900 -0.004960 -0.000071 0.003618 0.007755 -0.009003 8C 1f+3 -0.001290 0.014840 -0.001598 0.002769 -0.008093 0.014642 8C 1f-3 -0.002916 0.006419 -0.009632 0.009228 0.001359 0.008986 9C 1s -0.009610 0.004519 -0.001855 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-0.014821 34O 1f0 0.002402 0.002511 0.000407 0.002120 0.001983 0.000379 34O 1f+1 -0.002085 0.000756 -0.003473 0.000509 0.000352 -0.001302 34O 1f-1 -0.001260 -0.000794 0.000154 0.000072 -0.000155 0.001156 34O 1f+2 -0.002120 -0.001933 -0.002214 -0.000380 -0.003043 0.004899 34O 1f-2 -0.001307 0.000543 0.001480 -0.001898 0.000965 0.001403 34O 1f+3 -0.001454 0.000817 -0.003304 -0.001107 -0.001896 -0.001138 34O 1f-3 0.000617 -0.001515 -0.001457 -0.001904 0.001192 0.004089 35O 1s -0.012453 0.003126 0.001199 -0.006147 0.002468 -0.003680 35O 2s -0.026449 0.004612 0.000872 -0.007589 0.005634 -0.006398 35O 3s -0.052303 0.063420 0.031304 -0.147085 0.009946 -0.065388 35O 4s 0.959889 -0.532650 -0.216906 1.317111 -0.221095 0.592493 35O 5s -1.802030 0.331174 1.916181 -4.012055 -1.147718 1.486003 35O 1pz -0.012684 -0.008221 0.025099 0.039330 -0.005611 0.049637 35O 1px 0.029212 -0.034215 0.041180 0.022688 -0.030275 0.012714 35O 1py -0.021732 -0.026871 -0.008933 0.023906 -0.040210 0.041150 35O 2pz -0.080344 -0.031514 0.144277 -0.034473 -0.096300 0.220172 35O 2px 0.149767 -0.198529 0.150135 0.125604 -0.159445 0.324277 35O 2py -0.025468 -0.088126 0.072673 0.014328 -0.166169 0.269448 35O 3pz 0.830519 -0.139708 -0.488740 1.048769 -0.077362 0.133163 35O 3px -0.443907 -0.059531 0.167125 -0.620168 -0.097167 0.624753 35O 3py 0.470224 -0.090778 -0.153267 0.508607 -0.035275 0.381329 35O 1dz2 -0.001111 -0.000703 0.002232 0.005439 0.000095 0.001779 35O 1dxz 0.002968 0.001997 -0.004334 0.002619 0.005664 -0.010623 35O 1dyz -0.001738 -0.000739 -0.003002 0.009261 0.001975 -0.005262 35O 1dx2y2 0.002930 0.002741 -0.002441 -0.000507 -0.002058 0.002495 35O 1dxy 0.001389 -0.000166 -0.000473 0.002342 0.005678 -0.008748 35O 2dz2 -0.018044 0.051104 -0.029972 0.016962 -0.011157 -0.014294 35O 2dxz 0.036215 -0.031585 -0.046492 0.052557 0.010532 -0.004937 35O 2dyz 0.032043 -0.047455 -0.010346 0.066532 -0.003477 -0.005313 35O 2dx2y2 -0.007290 0.003745 -0.027984 0.014906 -0.016076 0.025486 35O 2dxy 0.006227 -0.028117 -0.005671 0.071403 0.010533 0.015445 35O 1f0 -0.003155 0.000475 -0.000547 -0.001144 0.002912 -0.004435 35O 1f+1 -0.002592 0.002627 0.003136 -0.001352 -0.001616 -0.000385 35O 1f-1 -0.002550 0.001780 -0.000031 -0.000798 -0.000646 -0.003836 35O 1f+2 0.005253 -0.000701 -0.000355 0.002266 -0.001724 0.004586 35O 1f-2 -0.001137 -0.000320 0.000348 -0.000677 -0.002162 0.002564 35O 1f+3 0.001036 0.000582 0.002134 -0.000130 -0.000618 0.002008 35O 1f-3 -0.000998 0.000647 0.000842 -0.001506 -0.003447 -0.001746 288 289 290 291 292 293 1.34044 1.35557 1.36254 1.40597 1.41724 1.43551 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.001557 0.000021 -0.000562 -0.005719 0.000661 0.000176 0Cu 2s -0.003403 -0.000736 0.001235 0.015020 -0.000099 0.000909 0Cu 3s 0.015205 -0.000964 -0.005482 -0.051709 0.008725 0.003908 0Cu 4s 0.010716 0.008561 -0.004250 -0.078369 -0.013068 -0.015686 0Cu 5s -0.137282 -0.169337 0.035777 1.514618 0.367136 0.363356 0Cu 6s 0.015622 0.045541 0.082536 0.650554 -0.118443 -0.110688 0Cu 1pz -0.001073 -0.012375 -0.016850 -0.006291 -0.001265 0.012247 0Cu 1px -0.008782 -0.004989 -0.001986 0.022908 -0.008085 0.000589 0Cu 1py 0.010899 -0.003420 -0.002642 0.014353 0.000961 0.005003 0Cu 2pz 0.003793 0.046811 0.056579 0.020303 0.003281 -0.037488 0Cu 2px 0.028757 0.018258 0.006751 -0.074194 0.023870 -0.001819 0Cu 2py -0.032892 0.012862 0.008259 -0.048118 0.002619 -0.015271 0Cu 3pz -0.000663 -0.090694 -0.027950 -0.006773 0.009480 -0.018162 0Cu 3px -0.009838 -0.030241 -0.002051 0.027649 0.020314 -0.000842 0Cu 3py -0.020570 -0.024488 0.003255 0.029412 -0.068598 -0.008279 0Cu 1dz2 -0.002253 0.010393 -0.031303 -0.013737 -0.016465 0.009965 0Cu 1dxz 0.003159 0.012763 0.041500 -0.016046 -0.003060 -0.024630 0Cu 1dyz 0.020743 0.048508 -0.012457 0.000064 -0.001500 0.001387 0Cu 1dx2y2 0.040044 0.010034 0.003744 0.023993 0.022926 0.006665 0Cu 1dxy -0.068337 0.027174 0.020964 0.001245 -0.009024 -0.010522 0Cu 2dz2 -0.003139 0.018343 -0.014082 -0.015506 -0.008872 -0.002045 0Cu 2dxz 0.003931 -0.001615 0.021782 -0.020371 -0.005875 -0.006065 0Cu 2dyz 0.009111 0.051173 0.002104 -0.000936 -0.000695 -0.007055 0Cu 2dx2y2 0.018132 0.006112 0.004470 0.031587 0.011216 0.003968 0Cu 2dxy -0.027016 0.023230 0.013547 0.006624 -0.003057 -0.005051 0Cu 3dz2 0.018676 -0.210044 0.113670 0.140223 0.075445 0.023328 0Cu 3dxz -0.031672 0.001268 -0.160105 0.184889 0.046436 0.057787 0Cu 3dyz -0.066241 -0.599441 -0.000637 0.013710 0.011106 0.087900 0Cu 3dx2y2 -0.131272 -0.081848 -0.033806 -0.281788 -0.101925 -0.029706 0Cu 3dxy 0.199167 -0.266406 -0.097675 -0.059651 0.008415 0.055537 0Cu 4pz -0.222555 0.731001 -1.077970 -0.092808 -0.367343 1.264179 0Cu 4px -0.410109 0.235708 -0.251456 0.370881 -0.747338 0.118356 0Cu 4py 1.163423 0.208039 -0.324575 0.487872 1.352185 0.560383 0Cu 4dz2 -0.108316 1.122851 1.081240 0.414315 0.445099 -0.923451 0Cu 4dxz -0.333828 -0.813884 -0.763755 0.376684 -0.145991 1.351745 0Cu 4dyz 0.064060 2.106822 1.458678 0.116219 -0.124418 -0.909354 0Cu 4dx2y2 -0.132475 0.206509 -0.179946 -0.486926 -0.751691 -0.195741 0Cu 4dxy 0.481046 0.755403 0.246115 0.081378 0.632513 0.069596 0Cu 1f0 -0.001292 0.000720 0.000008 -0.002009 -0.002596 -0.000180 0Cu 1f+1 -0.000071 -0.000508 0.001124 0.000841 -0.000202 -0.002187 0Cu 1f-1 -0.001147 -0.004535 0.003220 -0.001044 -0.003030 -0.003861 0Cu 1f+2 -0.002281 0.003773 -0.002468 0.001077 -0.003830 0.003091 0Cu 1f-2 -0.001596 -0.000665 0.000119 -0.000592 -0.004680 -0.000669 0Cu 1f+3 0.001259 -0.001712 0.001479 0.001997 0.002305 -0.001415 0Cu 1f-3 -0.000022 -0.000184 -0.000015 0.000915 -0.002404 -0.001039 1Cu 1s -0.001617 -0.000068 0.000508 0.005675 0.000699 0.000278 1Cu 2s 0.003671 -0.000529 -0.001080 -0.014987 -0.000193 0.000616 1Cu 3s -0.015561 -0.001820 0.005020 0.051168 0.009080 0.004781 1Cu 4s -0.012805 0.007858 0.003430 0.078959 -0.012684 -0.013835 1Cu 5s 0.181435 -0.163544 -0.015595 -1.513779 0.364486 0.327564 1Cu 6s -0.022119 0.069059 -0.086209 -0.650698 -0.117958 -0.141872 1Cu 1pz -0.001452 0.013297 -0.016011 -0.005965 0.000844 -0.012638 1Cu 1px -0.009112 0.004683 -0.001983 0.022894 0.007915 -0.000137 1Cu 1py 0.010449 0.004419 -0.002803 0.014366 -0.000722 -0.004441 1Cu 2pz 0.005218 -0.049856 0.053534 0.019206 -0.001829 0.038817 1Cu 2px 0.029938 -0.017220 0.006648 -0.074152 -0.023299 0.000410 1Cu 2py -0.031250 -0.016158 0.008935 -0.048103 -0.003435 0.013303 1Cu 3pz -0.003333 0.091936 -0.023282 -0.006016 -0.010660 0.017210 1Cu 3px -0.011607 0.029324 -0.000979 0.027641 -0.020717 0.000991 1Cu 3py -0.023165 0.025625 0.001321 0.028734 0.069163 0.010465 1Cu 1dz2 0.002065 0.009553 0.031445 0.013693 -0.016416 0.009976 1Cu 1dxz -0.004249 0.014577 -0.040547 0.016311 -0.003721 -0.024608 1Cu 1dyz -0.021520 0.046822 0.014665 -0.000150 -0.001810 -0.000193 1Cu 1dx2y2 -0.039616 0.009622 -0.002868 -0.023930 0.023375 0.004420 1Cu 1dxy 0.066866 0.030685 -0.020452 -0.001037 -0.008846 -0.011511 1Cu 2dz2 0.002587 0.018208 0.014999 0.015658 -0.008952 -0.001716 1Cu 2dxz -0.004087 -0.001018 -0.021770 0.020471 -0.006518 -0.005587 1Cu 2dyz -0.010111 0.050467 0.000195 0.001134 -0.001263 -0.007843 1Cu 2dx2y2 -0.017879 0.006228 -0.004153 -0.031660 0.011514 0.002164 1Cu 2dxy 0.026210 0.025119 -0.012744 -0.006480 -0.002917 -0.006393 1Cu 3dz2 -0.013174 -0.209212 -0.123660 -0.141579 0.076162 0.021613 1Cu 3dxz 0.033789 -0.003437 0.159017 -0.186555 0.051447 0.053461 1Cu 3dyz 0.078520 -0.593686 -0.026841 -0.015520 0.015849 0.097826 1Cu 3dx2y2 0.130015 -0.082818 0.029840 0.282658 -0.104403 -0.013158 1Cu 3dxy -0.190286 -0.280707 0.088743 0.058848 0.007140 0.068585 1Cu 4pz -0.200803 -0.680265 -1.107283 -0.083781 0.350034 -1.275244 1Cu 4px -0.394383 -0.235249 -0.262625 0.373135 0.741520 -0.110677 1Cu 4py 1.178350 -0.143366 -0.304722 0.501943 -1.339637 -0.566920 1Cu 4dz2 0.076838 1.175675 -1.005805 -0.400406 0.423840 -0.943772 1Cu 4dxz 0.384755 -0.822173 0.721287 -0.401423 -0.130913 1.343650 1Cu 4dyz -0.121945 2.167032 -1.348855 -0.104692 -0.151278 -0.908555 1Cu 4dx2y2 0.106508 0.197089 0.169511 0.489285 -0.748331 -0.168259 1Cu 4dxy -0.493189 0.729221 -0.198313 -0.081925 0.622954 0.089034 1Cu 1f0 -0.001346 -0.000768 -0.000096 -0.002053 0.002573 0.000329 1Cu 1f+1 -0.000099 0.000459 0.001132 0.000802 0.000224 0.002287 1Cu 1f-1 -0.001319 0.004343 0.003301 -0.001076 0.002980 0.004010 1Cu 1f+2 -0.002172 -0.003716 -0.002665 0.001064 0.003795 -0.003003 1Cu 1f-2 -0.001658 0.000554 0.000042 -0.000620 0.004636 0.000879 1Cu 1f+3 0.001265 0.001661 0.001617 0.002008 -0.002295 0.001423 1Cu 1f-3 -0.000048 0.000148 -0.000050 0.000890 0.002394 0.001064 2C 1s 0.002649 0.008968 -0.011699 0.005866 -0.000084 -0.002437 2C 2s 0.011867 0.028434 -0.042238 0.020112 -0.000191 -0.008175 2C 3s -0.275349 -0.349402 0.521901 -0.195671 0.020337 0.115516 2C 4s 1.313961 0.937731 -1.741119 0.519530 -0.129431 -0.304196 2C 5s 0.569313 -4.681439 4.093775 -0.726423 -0.259746 1.200670 2C 1pz -0.017107 -0.002108 0.012067 -0.092980 0.037835 0.082514 2C 1px -0.067269 -0.107910 0.010058 0.173912 -0.031305 -0.207175 2C 1py 0.081977 -0.020553 0.036613 0.035760 -0.034833 -0.057765 2C 2pz 0.608373 0.381895 -0.629728 0.317743 -0.141164 -0.243288 2C 2px 0.203075 0.171674 -0.169773 -0.298867 0.038803 0.251129 2C 2py 0.298061 0.229606 -0.595842 0.041290 0.039949 0.046064 2C 3pz 0.308272 -0.882728 0.476154 -0.179426 -0.014451 0.403186 2C 3px -0.094530 -0.376943 0.328874 0.337143 0.019181 -0.391903 2C 3py 0.307945 -0.488559 0.155483 0.104398 -0.060813 0.076860 2C 1dz2 0.002293 -0.006348 0.004174 0.008841 -0.004775 -0.014244 2C 1dxz 0.004251 0.010060 0.006002 -0.021309 0.004339 0.025781 2C 1dyz -0.009096 0.002524 0.008553 -0.003508 0.000586 0.001839 2C 1dx2y2 0.008666 0.001230 -0.008945 -0.002068 0.000848 0.003529 2C 1dxy 0.000867 0.006256 0.000066 -0.008589 0.000148 0.014560 2C 2dz2 0.129695 0.257831 -0.359858 -0.060886 0.047824 0.142724 2C 2dxz 0.002193 -0.161299 -0.153972 0.343364 -0.060939 -0.323075 2C 2dyz 0.284262 0.328506 -0.418277 0.005170 0.000283 -0.004960 2C 2dx2y2 -0.141972 -0.043404 0.158090 -0.154469 0.052554 0.096409 2C 2dxy -0.014703 -0.190837 0.031602 0.426834 -0.153749 -0.450064 2C 1f0 0.001679 0.021322 -0.003505 -0.025629 0.011510 0.021217 2C 1f+1 -0.003890 -0.009531 0.002976 0.014361 -0.010126 -0.024231 2C 1f-1 0.015936 0.019424 0.003405 -0.004633 -0.006980 -0.007714 2C 1f+2 -0.006031 -0.016579 -0.005724 0.009895 -0.002360 -0.001168 2C 1f-2 0.005104 -0.003601 -0.000527 0.006374 -0.003297 -0.016062 2C 1f+3 0.001024 0.001418 -0.001912 -0.006096 0.003806 0.005028 2C 1f-3 0.000618 0.006702 0.004692 -0.010716 0.003012 0.008220 3C 1s -0.010195 -0.009066 -0.001509 -0.008056 0.001060 0.003272 3C 2s -0.038833 -0.028451 -0.006185 -0.027076 0.003258 0.010597 3C 3s 0.618272 0.322472 0.025481 0.273903 -0.020589 -0.105752 3C 4s -2.473299 -0.787078 0.057074 -0.740946 0.056128 0.190019 3C 5s 1.759297 4.733590 1.197510 1.381663 -0.101104 -1.417722 3C 1pz 0.017606 0.029886 0.016810 -0.035042 -0.070683 -0.000825 3C 1px -0.036128 -0.048369 0.032438 0.187098 0.216567 -0.026265 3C 1py 0.002237 -0.043527 -0.045462 0.021957 0.030667 -0.009819 3C 2pz -0.772590 -0.191930 -0.062532 -0.064728 0.071997 -0.011385 3C 2px -0.380293 -0.040271 -0.060728 -0.410097 -0.281682 0.053357 3C 2py 0.994407 0.344099 0.185393 0.107989 -0.009061 -0.012380 3C 3pz -0.369550 0.473165 0.142923 -0.136005 -0.127286 -0.204617 3C 3px -0.302380 0.201115 0.040891 0.343810 0.442314 -0.066454 3C 3py -0.186325 -0.951222 -0.315179 -0.100391 0.029475 0.222839 3C 1dz2 -0.008502 0.000083 -0.001823 0.003736 0.005450 0.001015 3C 1dxz 0.000468 -0.000146 -0.001134 -0.004317 -0.010038 -0.000095 3C 1dyz -0.002890 0.003368 0.001968 -0.010584 -0.011513 0.001793 3C 1dx2y2 -0.009414 0.001906 -0.006232 -0.014535 -0.011886 0.004768 3C 1dxy -0.008566 -0.003289 0.002200 0.018127 0.026104 -0.004523 3C 2dz2 0.122087 0.079052 0.030406 -0.236236 -0.263788 0.048326 3C 2dxz -0.336491 -0.151654 -0.025126 0.253664 0.334445 -0.078886 3C 2dyz 0.244954 0.200227 0.119229 0.206745 0.161846 -0.082686 3C 2dx2y2 0.506151 0.056811 0.079901 0.391442 0.316996 -0.060245 3C 2dxy 0.361370 0.199153 0.061048 -0.149799 -0.292598 0.004664 3C 1f0 0.019037 0.006093 -0.006188 0.012275 0.017132 -0.004869 3C 1f+1 0.016486 0.001747 0.002898 -0.008437 -0.007519 0.007974 3C 1f-1 -0.004670 -0.001232 0.009749 -0.003584 0.004889 0.002377 3C 1f+2 0.018138 0.005659 -0.013021 0.004095 0.012469 -0.000182 3C 1f-2 -0.001288 0.011109 -0.000710 -0.011874 -0.007130 -0.003405 3C 1f+3 -0.008783 -0.016759 0.010254 0.025585 0.026212 -0.007184 3C 1f-3 -0.008474 -0.000842 0.000078 0.011481 0.021552 -0.005540 4C 1s -0.005211 0.002914 -0.017426 0.009834 0.002771 0.001037 4C 2s -0.014758 0.005182 -0.053932 0.030955 0.008651 0.004344 4C 3s 0.071416 0.179503 0.710165 -0.419662 -0.095381 -0.187517 4C 4s -0.083817 -1.488946 -2.078096 1.246846 0.312889 0.948841 4C 5s 0.556340 -2.605226 -1.528328 0.496461 -0.463405 1.113299 4C 1pz 0.014629 0.026010 -0.112493 -0.113814 0.045065 0.097828 4C 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0.376770 -0.081204 -0.023406 0.123898 4C 2dx2y2 0.454236 -0.040461 -0.676017 0.334511 -0.136326 0.039418 4C 2dxy 0.039006 -0.530504 -0.245163 0.482828 -0.130090 -0.495586 4C 1f0 -0.001544 0.001596 0.015818 -0.016176 -0.004249 -0.003477 4C 1f+1 -0.009771 0.017741 0.051921 -0.026450 0.000201 -0.014031 4C 1f-1 0.012956 0.021467 -0.028918 0.014348 0.001183 -0.014767 4C 1f+2 0.000356 -0.001475 -0.030428 0.024570 0.006704 -0.001162 4C 1f-2 0.006134 0.003748 -0.017158 -0.000672 -0.000727 0.008463 4C 1f+3 -0.000378 0.013382 -0.011207 0.013462 0.003148 -0.009891 4C 1f-3 -0.010260 0.019451 0.056492 -0.011603 0.000047 -0.024890 5C 1s 0.000006 -0.005496 -0.008470 -0.010846 0.003761 0.003925 5C 2s -0.001818 -0.013165 -0.025976 -0.033983 0.011705 0.011231 5C 3s 0.206782 -0.072220 0.319128 0.455983 -0.173140 -0.043970 5C 4s -0.664434 1.183954 -0.864876 -1.346819 0.614087 -0.152750 5C 5s -1.082064 2.670226 -0.294369 -0.593943 0.291021 -1.199275 5C 1pz -0.017404 0.062520 -0.181139 0.005120 -0.057377 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-0.007053 -0.000945 -0.003630 -0.008281 -0.007723 0.001573 30O 2s -0.012320 -0.001270 -0.006145 -0.017929 -0.017298 0.004056 30O 3s -0.104076 -0.021578 -0.052605 -0.041809 -0.018211 -0.006565 30O 4s 0.948856 0.337961 0.470668 0.759698 0.675635 -0.110479 30O 5s 0.297829 -2.580568 -0.853305 -0.525929 -1.172453 0.642089 30O 1pz -0.029065 0.036792 -0.020552 -0.008721 -0.035185 -0.006034 30O 1px -0.015495 -0.015710 -0.013034 0.033510 0.079119 -0.021338 30O 1py 0.027088 -0.000060 -0.007494 -0.000261 0.027772 0.010142 30O 2pz -0.223275 0.103995 -0.066061 -0.129485 -0.137872 0.007786 30O 2px 0.169854 -0.041704 0.042683 0.236384 0.264435 -0.048467 30O 2py 0.250246 -0.072033 -0.005123 0.137399 0.127368 0.013158 30O 3pz -0.712777 -0.117407 -0.244034 0.217635 1.062310 -0.165260 30O 3px 0.258405 -1.517366 0.270157 -0.003057 -0.455027 0.559698 30O 3py 1.167673 0.215650 0.732795 -0.480868 -1.402773 0.417048 30O 1dz2 -0.002125 -0.004602 -0.001000 0.000240 0.000958 0.002066 30O 1dxz 0.002115 -0.001660 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-0.001243 0.000414 0.005207 -0.000038 31O 1s 0.007069 -0.000897 0.003710 0.008254 -0.007548 0.001952 31O 2s 0.012312 -0.001325 0.006228 0.017818 -0.016998 0.005032 31O 3s 0.104923 -0.017429 0.054892 0.042643 -0.015250 -0.009618 31O 4s -0.957170 0.314522 -0.478009 -0.762236 0.650576 -0.120802 31O 5s -0.225311 -2.604487 0.737119 0.555700 -1.177392 0.744589 31O 1pz -0.028219 -0.035989 -0.022898 -0.008531 0.034927 0.003668 31O 1px -0.014965 0.015115 -0.010268 0.033469 -0.079621 0.024630 31O 1py 0.026950 0.000758 -0.006646 0.000078 -0.027952 -0.010321 31O 2pz -0.219241 -0.107897 -0.074477 -0.127256 0.132005 -0.005825 31O 2px 0.170854 0.048974 0.053948 0.236100 -0.257626 0.046599 31O 2py 0.247245 0.080158 0.002511 0.135625 -0.122151 -0.019933 31O 3pz -0.711621 0.086675 -0.237832 0.218637 -1.081266 0.221583 31O 3px 0.216282 1.512728 0.350116 -0.002953 0.470775 -0.588356 31O 3py 1.158736 -0.184809 0.717757 -0.481528 1.428913 -0.474879 31O 1dz2 0.002260 -0.004582 0.000707 -0.000280 0.000969 0.002010 31O 1dxz -0.002111 -0.001637 -0.002133 -0.001506 0.002015 -0.000172 31O 1dyz -0.006812 -0.005469 -0.000601 0.003249 -0.006745 0.002511 31O 1dx2y2 -0.010279 0.001131 0.001796 0.005145 -0.009931 0.002182 31O 1dxy 0.005403 0.001041 0.001549 0.000866 -0.000211 -0.001957 31O 2dz2 0.019234 -0.021282 0.054648 -0.008849 -0.035170 0.017388 31O 2dxz 0.061417 -0.001528 0.042042 -0.034979 0.072046 -0.020096 31O 2dyz 0.055171 0.023705 0.017711 0.015283 -0.036052 -0.008360 31O 2dx2y2 -0.000900 -0.028469 0.045445 -0.007597 -0.002862 0.011313 31O 2dxy -0.059747 -0.042538 -0.048647 0.014534 -0.111806 0.034690 31O 1f0 0.000959 -0.000584 -0.000023 -0.001562 0.003986 -0.000271 31O 1f+1 0.001123 -0.000541 0.004157 -0.003427 0.004926 -0.002246 31O 1f-1 0.000236 0.000861 0.002670 -0.001653 -0.000017 -0.003037 31O 1f+2 0.000499 -0.000603 -0.003166 -0.000884 -0.000628 0.001161 31O 1f-2 -0.005108 -0.001021 -0.003146 0.002567 -0.008261 0.002065 31O 1f+3 0.006018 -0.002544 -0.000814 -0.002006 0.006097 -0.000969 31O 1f-3 -0.003988 0.000588 -0.001318 0.000389 -0.005393 0.000548 32O 1s -0.000041 -0.000228 -0.001290 -0.001399 0.002955 0.000179 32O 2s 0.000713 -0.000700 -0.003835 -0.004023 0.006321 -0.000805 32O 3s -0.015755 0.005515 0.019697 0.019744 0.013060 0.029951 32O 4s 0.131207 0.001319 -0.032730 -0.008818 -0.297932 -0.177843 32O 5s -0.557911 -0.146494 0.057627 -0.150510 1.087246 0.507035 32O 1pz -0.001175 0.021291 0.023870 -0.005869 -0.004564 0.012488 32O 1px 0.019912 0.016667 -0.006813 0.011512 -0.010580 -0.009547 32O 1py -0.026972 0.005486 0.006166 0.016528 0.031916 0.010764 32O 2pz -0.013754 -0.009663 0.005486 -0.007146 0.041763 -0.027486 32O 2px 0.014596 0.007173 0.017312 0.030071 -0.025805 -0.000217 32O 2py 0.017976 -0.000710 -0.028354 -0.012539 -0.017297 -0.037627 32O 3pz 0.016842 -0.141257 0.325774 -0.022893 -0.223853 0.495362 32O 3px 0.282275 -0.006098 -0.032178 0.071349 -0.066959 0.139815 32O 3py -0.520128 -0.129554 0.211499 -0.032507 0.583192 0.308455 32O 1dz2 -0.004617 0.001282 -0.000806 -0.001096 0.002198 -0.000521 32O 1dxz -0.000834 -0.005764 0.005574 -0.001738 -0.000322 0.004800 32O 1dyz 0.003314 -0.003874 0.003579 -0.000199 -0.002062 0.002087 32O 1dx2y2 0.000102 -0.002148 0.001671 0.003403 0.000333 0.001027 32O 1dxy -0.003725 -0.003076 0.002934 0.001470 0.001764 0.002161 32O 2dz2 -0.178603 0.079792 -0.054837 0.012620 0.151154 -0.031795 32O 2dxz -0.013908 -0.216306 0.157636 -0.053842 0.016390 0.107555 32O 2dyz 0.093305 -0.160461 0.180876 0.011317 -0.011587 0.112944 32O 2dx2y2 -0.066115 -0.088299 0.091420 0.167712 0.091813 0.078455 32O 2dxy -0.055951 -0.119571 0.135415 -0.025198 -0.043574 0.092299 32O 1f0 0.000592 -0.001465 -0.000250 -0.003667 -0.001343 -0.001833 32O 1f+1 -0.000385 0.001455 0.000918 0.002273 0.001182 0.001389 32O 1f-1 -0.000596 -0.001600 0.000116 -0.000998 0.002052 -0.001711 32O 1f+2 -0.000111 -0.001016 0.001957 0.003122 0.001067 0.002148 32O 1f-2 -0.001443 0.000145 -0.001772 -0.001097 -0.000833 -0.000095 32O 1f+3 -0.000539 0.000284 0.000667 0.002306 0.000422 0.001242 32O 1f-3 -0.002219 -0.000304 0.001271 0.000213 0.001050 0.000016 33O 1s -0.003136 0.006157 0.007536 0.003890 0.001499 0.006405 33O 2s -0.006868 0.010005 0.014143 0.011121 0.002695 0.015211 33O 3s -0.017467 0.094273 0.092466 -0.054339 0.018818 0.004915 33O 4s 0.303380 -1.000426 -0.919141 -0.025130 -0.166319 -0.485217 33O 5s 0.669242 2.420186 0.242877 1.011340 -0.074758 0.092009 33O 1pz 0.034488 -0.040612 0.005088 -0.007131 0.000828 -0.033214 33O 1px -0.010787 0.050572 -0.026299 0.052691 0.029817 0.088852 33O 1py 0.011967 0.007540 0.013376 0.012651 0.000824 0.006140 33O 2pz 0.168408 -0.092092 -0.187623 0.061249 -0.053884 -0.208955 33O 2px -0.111003 0.223761 0.205969 0.000280 0.112241 0.309943 33O 2py 0.062027 0.052731 0.008075 0.037635 -0.002577 -0.022193 33O 3pz 0.300312 0.329235 -0.884221 1.320749 0.366941 1.436344 33O 3px -0.200770 -0.926019 0.173286 -0.626731 -0.004871 -0.404202 33O 3py -0.139323 -0.313847 -0.696354 0.599919 0.074042 0.805098 33O 1dz2 -0.002514 -0.005891 0.004542 -0.006244 -0.001927 -0.007555 33O 1dxz 0.005083 -0.001567 -0.003019 0.002401 -0.000156 0.001575 33O 1dyz -0.000822 -0.006461 0.001239 -0.004967 0.000119 -0.005298 33O 1dx2y2 0.001974 0.002838 -0.002479 0.002480 0.001509 0.004399 33O 1dxy 0.001497 -0.001329 -0.003727 0.003991 0.000015 0.003740 33O 2dz2 0.014883 -0.060971 -0.017134 0.049703 -0.002688 0.002210 33O 2dxz 0.008581 0.001746 0.101358 -0.128759 0.038199 -0.050727 33O 2dyz -0.006635 -0.082633 -0.025190 -0.022209 -0.021440 -0.038660 33O 2dx2y2 0.010407 0.000798 -0.024342 0.058059 0.000277 0.002535 33O 2dxy 0.024549 -0.016763 0.022739 -0.057230 -0.013070 -0.050838 33O 1f0 -0.000418 -0.000314 0.002988 -0.004988 -0.000845 -0.000515 33O 1f+1 0.003133 -0.001805 0.005741 -0.008998 0.000592 -0.006624 33O 1f-1 0.000121 0.001804 0.002698 -0.000855 -0.000124 -0.001003 33O 1f+2 -0.002065 0.000921 -0.007293 0.010946 -0.001919 0.005402 33O 1f-2 -0.003877 -0.000878 -0.000637 -0.003507 -0.002532 -0.001448 33O 1f+3 -0.000871 -0.000058 -0.002204 0.003537 -0.000216 0.000017 33O 1f-3 -0.002788 -0.002015 0.002064 -0.006331 -0.002210 -0.003712 34O 1s 0.009064 -0.003688 0.001339 -0.003771 0.006696 -0.001803 34O 2s 0.017801 -0.005392 0.001939 -0.011095 0.014547 -0.004678 34O 3s 0.087920 -0.070591 0.032004 0.060205 0.032894 0.007634 34O 4s -1.019871 0.731831 -0.230592 -0.013596 -0.645163 0.070078 34O 5s -0.024136 -2.441446 -0.057952 -0.922583 0.192182 0.305802 34O 1pz -0.025317 0.015047 -0.008802 -0.006881 0.024883 0.001892 34O 1px -0.019962 0.026696 0.014514 0.054084 -0.104833 0.017708 34O 1py 0.019508 0.009801 -0.027902 0.025190 -0.011679 -0.005588 34O 2pz -0.044417 -0.031495 -0.009476 -0.003808 0.047249 0.015722 34O 2px -0.349049 0.103449 -0.085104 -0.028765 -0.433401 0.077071 34O 2py 0.127551 0.051453 -0.043122 0.069623 0.023437 -0.021387 34O 3pz -0.421203 0.416685 -0.098000 -0.476408 0.537061 -0.080209 34O 3px -0.730259 -0.981860 0.001626 -1.206013 1.163327 0.087993 34O 3py 0.580341 -0.538657 0.484287 0.946248 -1.031079 0.379784 34O 1dz2 -0.003331 -0.002024 0.000606 -0.001615 0.001051 0.000191 34O 1dxz 0.006947 0.003064 0.002927 0.003639 -0.005040 -0.000758 34O 1dyz 0.001798 -0.005869 -0.000607 -0.001033 0.001787 0.000691 34O 1dx2y2 0.002433 -0.000440 -0.000819 -0.001896 0.004260 -0.001883 34O 1dxy -0.006959 -0.002105 -0.000830 -0.009198 0.008694 -0.002619 34O 2dz2 0.029467 0.016822 0.057222 0.051621 0.018254 0.004785 34O 2dxz 0.005696 0.008869 0.041908 -0.033237 0.018083 0.002326 34O 2dyz 0.017462 -0.061614 -0.027993 -0.041275 0.068412 -0.011253 34O 2dx2y2 -0.035499 0.011444 -0.006104 -0.136369 0.044340 -0.021816 34O 2dxy 0.031769 -0.038949 0.043294 0.072922 0.012137 0.005983 34O 1f0 -0.000923 -0.000491 0.002300 0.000075 -0.001992 0.001182 34O 1f+1 0.000023 0.000382 0.003667 0.009105 -0.003335 0.001271 34O 1f-1 -0.000293 0.000301 0.000456 -0.002884 0.001999 0.001480 34O 1f+2 -0.000319 0.000393 -0.002862 0.000528 0.001191 -0.001612 34O 1f-2 -0.002655 0.000242 -0.000028 -0.005126 0.002640 0.000280 34O 1f+3 0.000633 -0.001413 0.006352 0.009644 -0.002126 0.002689 34O 1f-3 -0.004144 -0.000363 -0.000231 -0.010414 0.006583 -0.000660 35O 1s -0.001118 -0.001035 0.008077 -0.006848 -0.001669 -0.007371 35O 2s -0.002005 -0.001052 0.013082 -0.014851 -0.002848 -0.018097 35O 3s -0.020178 -0.032275 0.139358 -0.036078 -0.024751 0.016083 35O 4s 0.174675 0.045750 -1.164455 0.645087 0.251615 0.542097 35O 5s 0.929570 2.854121 0.771649 -0.217061 0.050615 -1.782866 35O 1pz 0.028231 0.000982 -0.038370 -0.026808 -0.002318 -0.038000 35O 1px 0.008733 0.069557 0.009584 0.027533 0.018621 0.069238 35O 1py 0.010308 0.023328 0.007409 0.019470 0.028673 0.022217 35O 2pz 0.096877 0.041473 -0.068004 -0.019464 0.000239 -0.049397 35O 2px 0.121808 0.305933 -0.281281 0.268362 0.112409 0.219164 35O 2py 0.092867 0.154287 -0.107030 0.143519 0.082252 0.075782 35O 3pz 0.180382 -1.200137 -0.931830 -0.353805 -0.217695 -0.705258 35O 3px 0.328895 1.253359 -1.163672 -0.245774 -0.051705 -1.714046 35O 3py 0.317163 -0.227739 -1.192716 -0.504414 -0.073917 -1.211064 35O 1dz2 0.002030 0.002260 -0.002908 0.002148 0.002051 0.002147 35O 1dxz -0.005741 0.004644 0.006849 0.004226 0.001960 0.007817 35O 1dyz -0.003695 -0.003010 0.000863 0.003307 0.001598 0.007455 35O 1dx2y2 0.003131 -0.005345 0.001413 -0.001506 -0.000745 -0.002244 35O 1dxy -0.004054 -0.005336 0.004125 0.000359 -0.001601 0.005379 35O 2dz2 -0.001559 -0.017820 0.087516 0.040280 -0.003650 0.100154 35O 2dxz 0.008937 0.042647 -0.055643 0.002414 -0.006348 -0.079204 35O 2dyz 0.001932 0.018952 -0.030159 0.001565 0.045702 0.063548 35O 2dx2y2 0.034250 0.040864 -0.054371 0.011762 0.005451 -0.052112 35O 2dxy -0.000435 0.063878 -0.119194 -0.019564 -0.000430 -0.082421 35O 1f0 -0.000353 0.001367 0.002590 0.002142 0.001336 0.004131 35O 1f+1 0.000091 -0.000106 0.007082 0.000861 0.001078 0.006693 35O 1f-1 -0.002027 -0.001948 0.003492 -0.001230 -0.000115 0.003354 35O 1f+2 0.000926 -0.002440 -0.005247 -0.003844 0.000236 -0.006782 35O 1f-2 0.000260 -0.000784 -0.000781 -0.002437 0.000971 -0.002609 35O 1f+3 0.004683 -0.002567 0.003189 0.001123 -0.000382 0.001025 35O 1f-3 -0.002698 -0.001192 0.007853 0.001967 0.000485 0.009122 294 295 296 297 298 299 1.45266 1.45689 1.45823 1.46922 1.47533 1.49335 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000081 -0.000489 -0.000177 -0.000637 0.000327 -0.000863 0Cu 2s 0.000820 0.002139 0.000536 0.000586 0.000440 -0.000711 0Cu 3s 0.000284 -0.003000 -0.001479 -0.007568 0.005125 -0.012802 0Cu 4s -0.010430 -0.019331 -0.003454 0.006961 -0.014339 0.028940 0Cu 5s 0.240524 0.327361 0.052989 -0.131435 0.236980 -0.691300 0Cu 6s 0.174604 0.142854 -0.006332 0.056237 -0.174776 0.296555 0Cu 1pz 0.002329 -0.005412 -0.000587 -0.002866 0.001376 0.001655 0Cu 1px 0.004027 0.002594 0.000465 0.000767 0.002112 0.002303 0Cu 1py -0.002395 -0.002419 0.001280 0.007802 0.000041 0.010048 0Cu 2pz -0.007581 0.017641 0.000830 0.009432 -0.004912 -0.006644 0Cu 2px -0.012602 -0.007834 -0.001785 -0.001395 -0.007473 -0.005255 0Cu 2py 0.007704 0.007926 -0.004417 -0.026771 -0.000543 -0.035216 0Cu 3pz 0.003354 -0.009714 0.007606 -0.004077 0.006421 0.016201 0Cu 3px 0.001586 -0.001869 0.002738 -0.010965 0.009276 -0.024378 0Cu 3py -0.003205 -0.003927 0.004790 0.023027 0.005128 0.037612 0Cu 1dz2 -0.036609 0.024390 -0.006647 0.012289 -0.001914 -0.003438 0Cu 1dxz 0.007360 -0.026242 -0.028959 0.005628 0.002130 0.009945 0Cu 1dyz -0.037248 0.044561 -0.055124 0.030426 0.006570 -0.021900 0Cu 1dx2y2 0.018619 0.026104 -0.019519 -0.003124 0.002612 -0.018955 0Cu 1dxy -0.035113 -0.005874 -0.021520 0.000474 0.006671 -0.026226 0Cu 2dz2 -0.016316 0.003866 -0.013688 0.009620 0.001087 0.002286 0Cu 2dxz -0.009056 -0.009663 -0.002229 0.004696 0.000189 0.003712 0Cu 2dyz -0.025790 0.018467 -0.030600 0.012427 0.002708 -0.000776 0Cu 2dx2y2 0.007441 0.016727 -0.005011 -0.000389 0.001402 -0.005902 0Cu 2dxy -0.007150 0.013667 -0.011488 0.002175 0.002414 -0.004605 0Cu 3dz2 0.189081 -0.073143 0.157895 -0.063330 0.008314 -0.021278 0Cu 3dxz 0.064237 0.099368 0.031156 -0.037812 0.003117 -0.033636 0Cu 3dyz 0.317719 -0.254320 0.382289 -0.106214 -0.022537 -0.006301 0Cu 3dx2y2 -0.060658 -0.170648 0.062802 0.020308 -0.022759 0.064315 0Cu 3dxy 0.104830 -0.146857 0.145841 -0.001890 -0.028091 0.061225 0Cu 4pz 0.087023 -0.059837 -0.032689 -0.099662 -0.030633 -0.140550 0Cu 4px 0.090255 0.083038 0.005021 0.126269 -0.031489 0.476487 0Cu 4py -0.109919 -0.135194 -0.023885 0.155123 -0.095282 0.107530 0Cu 4dz2 0.409141 -0.249014 0.161932 -0.600664 -0.075820 0.090133 0Cu 4dxz -0.078581 0.258136 0.028627 -0.214237 0.004562 -0.579521 0Cu 4dyz 1.063996 -0.874335 0.469498 -0.824078 -0.171603 0.996013 0Cu 4dx2y2 -0.003054 -0.288064 0.026880 -0.194612 -0.238454 0.665577 0Cu 4dxy 0.327550 -0.430742 0.168732 -0.125968 -0.195915 0.788410 0Cu 1f0 0.002387 0.000703 -0.000451 0.000448 0.000130 0.000342 0Cu 1f+1 0.000265 0.000662 -0.000651 -0.000170 -0.000287 0.000276 0Cu 1f-1 0.000948 0.002325 0.002831 0.000560 0.000745 0.001328 0Cu 1f+2 0.002501 -0.000026 -0.001206 0.001030 -0.000381 0.001165 0Cu 1f-2 0.000464 0.003289 -0.001289 -0.000049 0.000235 0.000746 0Cu 1f+3 -0.001013 -0.000330 0.000893 0.000903 -0.000002 0.000680 0Cu 1f-3 0.001387 0.000168 0.000740 0.000548 0.000001 0.000441 1Cu 1s 0.000070 0.000528 0.000166 -0.000611 0.000248 -0.000806 1Cu 2s -0.000767 -0.002260 -0.000565 0.000496 0.000655 -0.000873 1Cu 3s -0.000333 0.003316 0.001291 -0.007371 0.004422 -0.012309 1Cu 4s 0.010014 0.020050 0.004053 0.007656 -0.015574 0.029935 1Cu 5s -0.220358 -0.345858 -0.066541 -0.142134 0.252282 -0.697218 1Cu 6s -0.184801 -0.134040 0.011083 0.047218 -0.173027 0.306502 1Cu 1pz 0.002578 -0.004927 -0.000833 0.002760 -0.001343 -0.001909 1Cu 1px 0.004132 0.002837 0.000340 -0.000528 -0.002292 -0.002238 1Cu 1py -0.002395 -0.001892 0.001204 -0.007853 -0.000061 -0.009894 1Cu 2pz -0.008410 0.016080 0.001598 -0.009125 0.004814 0.007553 1Cu 2px -0.012905 -0.008602 -0.001390 0.000601 0.008067 0.005044 1Cu 2py 0.007680 0.006130 -0.004209 0.026945 0.000613 0.034650 1Cu 3pz 0.003786 -0.009618 0.007776 0.004174 -0.006425 -0.017440 1Cu 3px 0.001168 -0.001847 0.002844 0.011465 -0.009614 0.024421 1Cu 3py -0.002951 -0.002501 0.005191 -0.023131 -0.005180 -0.036717 1Cu 1dz2 0.036519 -0.025389 0.007038 0.012061 -0.002502 -0.003358 1Cu 1dxz -0.006913 0.026856 0.028832 0.006561 0.002000 0.009882 1Cu 1dyz 0.036928 -0.044662 0.054268 0.033975 0.005573 -0.022733 1Cu 1dx2y2 -0.017934 -0.026109 0.019679 -0.003693 0.002599 -0.019038 1Cu 1dxy 0.035444 0.006615 0.021281 0.002001 0.006286 -0.026151 1Cu 2dz2 0.016513 -0.004106 0.013722 0.009947 0.000692 0.002198 1Cu 2dxz 0.009070 0.009528 0.002185 0.004970 -0.000027 0.003858 1Cu 2dyz 0.026079 -0.018147 0.030219 0.014586 0.002141 -0.001144 1Cu 2dx2y2 -0.007192 -0.016696 0.004992 -0.000987 0.001533 -0.005751 1Cu 2dxy 0.007426 -0.013415 0.011315 0.002581 0.002280 -0.004836 1Cu 3dz2 -0.191293 0.075182 -0.159053 -0.068314 0.013076 -0.020454 1Cu 3dxz -0.065030 -0.098616 -0.031633 -0.040177 0.005142 -0.034811 1Cu 3dyz -0.320268 0.250220 -0.377644 -0.131005 -0.014919 -0.001188 1Cu 3dx2y2 0.057822 0.169992 -0.062941 0.024825 -0.024115 0.064101 1Cu 3dxy -0.107878 0.143074 -0.144257 -0.008181 -0.026166 0.063664 1Cu 4pz 0.099541 -0.021071 -0.056047 0.099516 0.031012 0.142830 1Cu 4px 0.107904 0.093215 -0.007211 -0.122056 0.028287 -0.472935 1Cu 4py -0.114406 -0.121517 -0.037050 -0.158897 0.094651 -0.111493 1Cu 4dz2 -0.378097 0.293016 -0.174858 -0.629658 -0.060502 0.091092 1Cu 4dxz 0.064682 -0.305429 -0.011311 -0.227400 0.009929 -0.578257 1Cu 4dyz -1.042720 0.924898 -0.472870 -0.865832 -0.153547 1.016074 1Cu 4dx2y2 -0.015397 0.300092 0.002037 -0.185031 -0.253807 0.686748 1Cu 4dxy -0.314091 0.429934 -0.160362 -0.140482 -0.195925 0.795500 1Cu 1f0 0.002382 0.000719 -0.000417 -0.000374 -0.000131 -0.000266 1Cu 1f+1 0.000254 0.000606 -0.000615 0.000126 0.000282 -0.000230 1Cu 1f-1 0.000911 0.002269 0.002924 -0.000428 -0.000762 -0.001331 1Cu 1f+2 0.002545 0.000125 -0.001268 -0.001039 0.000352 -0.001072 1Cu 1f-2 0.000508 0.003309 -0.001246 0.000012 -0.000205 -0.000709 1Cu 1f+3 -0.001031 -0.000355 0.000909 -0.000852 -0.000006 -0.000726 1Cu 1f-3 0.001408 0.000144 0.000750 -0.000449 -0.000027 -0.000428 2C 1s 0.000254 -0.035607 -0.025956 0.002879 0.020937 -0.060421 2C 2s 0.000982 -0.113205 -0.082117 0.007762 0.064518 -0.187708 2C 3s -0.009352 1.085480 0.794948 -0.122418 -0.683764 1.896929 2C 4s 0.033960 -2.562811 -1.893170 0.580423 1.811563 -4.645411 2C 5s -0.146084 3.015835 2.504874 1.240096 -1.185724 5.120205 2C 1pz -0.076630 -0.009068 -0.089417 -0.132189 0.176434 -0.198327 2C 1px 0.173022 -0.084014 0.188177 -0.090141 0.069818 -0.073880 2C 1py 0.062251 -0.034260 -0.011984 0.287112 -0.108580 -0.076428 2C 2pz 0.178792 0.106015 0.280312 0.438276 -0.482381 0.883686 2C 2px -0.351688 0.222179 -0.373143 0.243000 -0.193192 0.256186 2C 2py -0.168161 0.109459 0.119987 -0.748456 0.319979 0.379709 2C 3pz -0.194634 -0.072006 -0.133910 0.202680 0.173160 -0.396019 2C 3px 0.326955 -0.193564 0.361174 -0.022941 -0.002700 -0.142318 2C 3py 0.219141 -0.101197 -0.047623 0.423040 0.196443 -0.040630 2C 1dz2 0.006498 0.008804 0.016623 0.008857 -0.013599 0.002231 2C 1dxz -0.015632 0.009874 -0.006976 -0.001441 -0.003955 0.007663 2C 1dyz -0.000209 0.007461 0.003841 -0.001982 0.001024 0.012186 2C 1dx2y2 -0.002088 -0.005419 -0.009469 0.020032 -0.012116 -0.012651 2C 1dxy -0.005892 0.001170 -0.007828 0.010442 -0.005986 0.000528 2C 2dz2 -0.170436 0.012242 -0.047962 -0.254529 0.035435 0.232681 2C 2dxz 0.184167 -0.124099 0.266207 -0.293385 0.128163 0.055835 2C 2dyz -0.026152 0.087512 -0.071176 0.191213 -0.263659 0.370041 2C 2dx2y2 -0.110845 0.037207 -0.108861 0.076778 -0.045530 -0.086922 2C 2dxy 0.381341 -0.114010 0.315299 0.178530 -0.162553 0.040742 2C 1f0 -0.014961 0.007992 -0.022677 -0.009107 0.015612 -0.018445 2C 1f+1 0.020388 0.008386 0.022816 0.008333 -0.015852 0.013985 2C 1f-1 -0.002500 0.002130 0.003058 0.004328 0.029885 -0.031871 2C 1f+2 0.008749 -0.009657 0.001817 -0.022908 0.011826 -0.001949 2C 1f-2 0.007254 -0.028141 -0.011294 0.003733 0.039445 -0.074089 2C 1f+3 -0.008399 0.033405 0.021202 -0.011948 -0.022558 0.072713 2C 1f-3 -0.009707 -0.019785 -0.031181 0.024587 0.004001 -0.054961 3C 1s 0.036075 0.012420 -0.022232 -0.019623 0.013620 0.013682 3C 2s 0.114982 0.039322 -0.070300 -0.060014 0.042582 0.043198 3C 3s -1.110815 -0.360811 0.690893 0.654946 -0.439200 -0.466222 3C 4s 2.666367 0.806516 -1.677784 -1.902757 1.080567 1.334014 3C 5s -3.343021 -1.973916 1.893977 0.044021 -1.243855 -0.221833 3C 1pz 0.079792 -0.051816 0.073969 -0.212698 -0.269701 -0.094402 3C 1px -0.094083 0.176324 -0.179328 -0.012048 -0.032749 0.031999 3C 1py -0.042230 0.027694 0.029512 -0.007593 -0.235388 -0.069890 3C 2pz -0.203905 0.041094 -0.171458 0.550820 0.777197 0.313923 3C 2px 0.205153 -0.403219 0.377002 0.025087 0.081040 -0.048358 3C 2py 0.146202 0.012795 -0.154603 0.068570 0.647587 0.160777 3C 3pz 0.181385 -0.108280 0.166621 -0.459010 -0.023501 0.093407 3C 3px -0.179997 0.353259 -0.329349 -0.172086 0.000889 0.170114 3C 3py -0.097956 0.255242 0.095818 0.299167 -0.068673 -0.243680 3C 1dz2 -0.001183 0.001234 -0.002163 0.008806 0.023559 0.005153 3C 1dxz -0.005521 -0.007308 0.005834 0.008977 0.017191 0.001752 3C 1dyz 0.008646 -0.006286 0.000194 -0.002317 0.000610 -0.002739 3C 1dx2y2 0.015889 0.001360 0.001445 -0.009326 0.004614 0.001133 3C 1dxy 0.001740 0.016322 -0.017316 0.000930 0.001890 0.003989 3C 2dz2 0.132554 -0.187773 0.211544 -0.138050 -0.029756 -0.039553 3C 2dxz -0.163558 0.253234 -0.235345 0.153344 0.131631 0.078412 3C 2dyz -0.062658 0.050552 -0.200269 0.080548 0.400836 0.163282 3C 2dx2y2 -0.139469 0.254396 -0.127221 -0.218739 -0.342737 -0.081319 3C 2dxy 0.091708 -0.166263 0.127024 -0.085633 0.064384 0.011143 3C 1f0 0.004446 0.021843 -0.013999 0.004688 -0.018592 -0.004505 3C 1f+1 0.040753 0.005177 -0.012995 -0.042685 -0.012404 0.005276 3C 1f-1 0.015956 0.012165 -0.012510 -0.007477 0.026068 0.013424 3C 1f+2 -0.021777 0.003370 0.015211 0.032351 -0.031445 -0.022971 3C 1f-2 0.015286 0.001477 -0.001707 0.006732 0.020869 0.006394 3C 1f+3 -0.008541 0.019551 -0.023738 -0.012632 0.008670 0.009887 3C 1f-3 0.010038 0.014793 -0.026530 -0.006017 0.016638 0.012483 4C 1s 0.002623 -0.036436 -0.027606 -0.002352 0.001980 -0.026766 4C 2s 0.008169 -0.113211 -0.085406 -0.007220 0.006640 -0.083304 4C 3s -0.062750 1.353584 0.979413 -0.006821 -0.165397 1.034546 4C 4s 0.037521 -3.956723 -2.834280 0.313508 0.811739 -3.622644 4C 5s 0.052491 -1.451927 -1.142042 3.086321 0.925056 -3.242315 4C 1pz 0.043571 0.086361 -0.044733 -0.274721 0.161601 0.009280 4C 1px 0.198439 -0.004458 0.130782 -0.189312 0.118989 0.002770 4C 1py -0.112241 -0.089499 0.063755 0.484841 -0.269316 -0.081592 4C 2pz -0.041769 -0.863726 -0.440148 0.509895 -0.093467 -0.394412 4C 2px -0.363887 -0.169148 -0.158376 0.336645 -0.287431 0.016837 4C 2py 0.143442 -0.416972 -0.397264 -0.709055 0.519612 -0.065451 4C 3pz 0.516282 -0.585419 -0.166894 2.405788 1.302849 -1.651629 4C 3px -0.858408 0.258067 -0.843974 0.359314 0.317079 -0.213107 4C 3py -0.490433 -0.391545 -0.216683 2.236209 0.095218 -1.286827 4C 1dz2 0.000276 0.000481 0.010601 -0.012647 0.015906 0.008358 4C 1dxz -0.008868 0.015054 0.006041 -0.008860 0.005150 0.009465 4C 1dyz 0.004703 -0.002320 -0.003141 0.017083 -0.007239 -0.007867 4C 1dx2y2 -0.000747 -0.026438 -0.013589 -0.010881 0.013143 -0.007889 4C 1dxy -0.011164 -0.006851 -0.016852 0.002545 0.003737 -0.004954 4C 2dz2 -0.330180 0.232130 -0.168051 -0.145425 -0.014100 0.095688 4C 2dxz 0.432525 0.120135 0.667724 -0.241173 -0.138398 0.148847 4C 2dyz 0.033775 -0.003599 -0.048509 0.043007 0.000938 -0.167553 4C 2dx2y2 0.020381 -0.514720 -0.220266 0.255506 0.246715 -0.303114 4C 2dxy 0.306944 -0.343186 0.207603 0.116844 0.103103 -0.218302 4C 1f0 0.002645 0.028358 0.014878 -0.006359 -0.007313 0.012428 4C 1f+1 0.003083 0.061623 0.039117 -0.004220 -0.012285 0.037683 4C 1f-1 0.003935 -0.023089 -0.014398 -0.002261 0.006234 -0.031854 4C 1f+2 0.004017 -0.035883 -0.028486 0.002014 0.005186 -0.026524 4C 1f-2 -0.003991 -0.010010 -0.006958 0.001013 -0.000611 -0.008397 4C 1f+3 0.001135 -0.012276 -0.015210 -0.005614 0.008263 -0.022589 4C 1f-3 -0.003657 0.057243 0.037085 -0.000338 -0.007785 0.043746 5C 1s 0.038770 0.017528 -0.019992 -0.004542 0.000835 0.001471 5C 2s 0.120396 0.053959 -0.061931 -0.014503 0.003010 0.004698 5C 3s -1.442683 -0.621411 0.721918 0.316578 -0.074035 -0.069122 5C 4s 4.242843 1.778428 -2.120269 -1.459767 0.318108 0.281726 5C 5s 1.592212 0.972342 -0.810895 -3.113073 -0.729743 2.449209 5C 1pz 0.044354 -0.154491 -0.016137 -0.299906 -0.515106 -0.121934 5C 1px -0.069283 0.110215 -0.138236 -0.033448 -0.099637 0.008544 5C 1py 0.019323 -0.040844 -0.083468 -0.167999 -0.346540 -0.098255 5C 2pz 0.470766 0.428263 -0.182937 0.346109 0.906879 0.350747 5C 2px 0.369475 -0.103942 -0.050913 -0.170480 0.130910 -0.174153 5C 2py -0.885515 -0.236843 0.492657 0.494046 0.471232 0.006071 5C 3pz 0.059199 -0.132942 -0.606335 -1.785526 -0.960540 1.025225 5C 3px 0.654670 -1.198520 0.482315 -1.253947 -0.235658 0.608232 5C 3py -0.340456 -0.040499 0.387002 2.728546 -0.108948 -2.107911 5C 1dz2 -0.019165 0.002124 0.006945 -0.001048 -0.021678 -0.008285 5C 1dxz -0.008736 -0.010812 0.016073 -0.001684 -0.013849 -0.004836 5C 1dyz -0.007861 -0.011568 0.006153 0.010805 0.013905 -0.001059 5C 1dx2y2 0.025219 0.006311 -0.004025 -0.008527 -0.016652 -0.008330 5C 1dxy 0.003965 0.009009 -0.007392 0.001119 -0.001809 -0.001375 5C 2dz2 -0.219535 -0.183543 0.317562 0.211123 -0.073112 -0.135157 5C 2dxz -0.445763 0.135622 -0.032805 0.285018 -0.125360 -0.161321 5C 2dyz -0.259567 0.104884 -0.146327 0.177742 -0.011566 -0.039835 5C 2dx2y2 0.320095 0.432309 -0.454290 -0.356626 -0.023228 0.198876 5C 2dxy 0.443260 -0.392474 0.364405 -0.204806 0.049264 0.072537 5C 1f0 -0.052426 -0.020842 0.020393 0.008851 -0.007436 -0.014608 5C 1f+1 -0.049143 -0.023814 0.025231 0.012892 -0.008506 -0.004823 5C 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0.000842 31O 2dxz -0.073575 -0.030226 0.089705 -0.014256 0.055437 0.046530 31O 2dyz 0.010026 -0.026467 -0.035178 -0.002767 -0.026023 0.003200 31O 2dx2y2 0.007234 -0.000826 0.056156 0.012845 0.047625 0.072884 31O 2dxy 0.179227 0.099697 -0.051369 0.039764 0.003837 -0.021399 31O 1f0 -0.005828 -0.004839 0.004436 -0.000333 0.001669 0.000473 31O 1f+1 -0.001393 -0.002580 0.003282 -0.004862 -0.009099 -0.002062 31O 1f-1 -0.000145 0.002836 0.001385 -0.003616 -0.006132 -0.001790 31O 1f+2 0.006531 0.001041 -0.002331 0.002465 0.003705 0.000429 31O 1f-2 0.011107 0.009044 -0.009446 0.002495 0.001125 -0.002471 31O 1f+3 -0.003346 -0.005605 0.005411 0.001428 0.005003 0.003664 31O 1f-3 0.011583 0.005985 -0.006597 0.000658 -0.004038 -0.001480 32O 1s -0.001687 -0.002386 -0.000682 -0.001430 0.000298 -0.003230 32O 2s -0.004312 -0.006187 -0.002098 -0.002912 0.000818 -0.007512 32O 3s 0.010512 0.016816 0.013243 -0.012951 -0.003162 -0.003513 32O 4s 0.094354 0.112812 -0.015092 0.152575 -0.006359 0.248523 32O 5s -0.503585 -0.651164 -0.076877 -0.340779 0.075293 -0.889665 32O 1pz -0.009717 0.005766 0.017794 0.004187 -0.001499 0.012533 32O 1px 0.002006 0.012148 0.004587 -0.011777 0.003127 -0.019326 32O 1py 0.019411 0.024166 0.000953 -0.015495 0.005679 -0.031274 32O 2pz -0.053285 0.000216 0.023000 -0.011395 0.005236 -0.041882 32O 2px 0.018598 0.050032 0.025382 -0.001337 -0.002816 0.011063 32O 2py 0.002302 -0.001717 -0.015928 0.007223 0.009276 -0.010916 32O 3pz -0.044770 -0.105134 -0.113632 -0.017253 -0.049809 0.071423 32O 3px 0.077536 0.045913 -0.059859 -0.150210 0.039623 -0.250620 32O 3py -0.283427 -0.333913 -0.011945 0.043068 -0.045970 -0.014280 32O 1dz2 -0.002633 0.000786 0.002208 0.001923 0.000398 0.001258 32O 1dxz 0.001544 -0.003852 -0.003766 0.000935 0.000016 0.000143 32O 1dyz 0.002277 0.000341 -0.001644 -0.000512 -0.000151 -0.000181 32O 1dx2y2 0.001565 0.000150 -0.001839 0.000143 0.000009 -0.000149 32O 1dxy -0.003347 -0.004726 -0.000916 0.000230 -0.000078 -0.000525 32O 2dz2 -0.136768 -0.077513 0.049333 0.020779 0.011395 -0.060967 32O 2dxz 0.009757 -0.137340 -0.114177 0.011495 -0.010758 0.030784 32O 2dyz 0.031252 -0.034797 -0.030138 -0.037813 -0.002625 -0.079318 32O 2dx2y2 0.023943 -0.018560 -0.034334 -0.044300 0.004386 -0.076300 32O 2dxy -0.006582 -0.040238 0.005158 0.055306 -0.003939 0.061487 32O 1f0 -0.001477 -0.001809 -0.001752 0.002124 0.000367 0.001790 32O 1f+1 0.000408 0.001058 0.000138 -0.002101 -0.000358 -0.001177 32O 1f-1 -0.002327 -0.001655 -0.001160 0.001051 0.000664 -0.001869 32O 1f+2 0.000838 0.001657 0.001084 -0.001321 -0.000216 -0.000665 32O 1f-2 0.000201 -0.002360 -0.001188 0.001909 0.000208 0.001839 32O 1f+3 0.000087 0.000386 0.000165 -0.000046 0.000081 -0.000245 32O 1f-3 -0.001886 -0.000636 0.000414 -0.000473 -0.000128 -0.000382 33O 1s 0.006503 -0.004737 0.005406 0.000195 0.000412 0.004495 33O 2s 0.016627 -0.014602 0.012602 0.001144 0.000731 0.012721 33O 3s -0.027287 0.103286 0.028637 -0.006427 0.013667 -0.065449 33O 4s -0.257764 -0.224348 -0.466365 0.026185 -0.077623 -0.006277 33O 5s 0.134882 -1.692644 -1.165944 -1.663583 -0.930870 2.311581 33O 1pz 0.022065 0.009795 0.024624 -0.027812 -0.006023 0.008712 33O 1px 0.065321 -0.048650 0.039740 0.006823 -0.004469 0.012637 33O 1py 0.012867 -0.022351 0.034675 -0.000097 0.006820 0.025154 33O 2pz -0.041280 -0.217828 -0.267427 -0.080270 -0.108051 0.157401 33O 2px 0.159275 0.226025 0.363019 0.101537 0.073948 -0.169395 33O 2py -0.019070 -0.067363 -0.007209 -0.056402 -0.006053 0.034360 33O 3pz 0.727676 -0.834473 0.262021 -0.265540 -0.158105 0.626304 33O 3px -0.333251 0.823388 0.301975 0.615639 0.398944 -1.013470 33O 3py 0.363825 -0.135055 0.259251 -0.084757 -0.069334 -0.098282 33O 1dz2 -0.003162 0.000351 -0.003379 -0.002585 0.002042 -0.000401 33O 1dxz 0.001733 -0.001022 -0.001282 -0.001817 -0.001451 0.002323 33O 1dyz 0.000693 0.000399 -0.000853 0.001829 0.000005 -0.001404 33O 1dx2y2 0.003273 0.001297 0.001856 0.001864 0.000707 -0.001548 33O 1dxy -0.000677 -0.001789 0.002325 -0.003447 0.000333 -0.000780 33O 2dz2 -0.028794 -0.045909 0.024089 0.000471 -0.038710 0.006694 33O 2dxz -0.038807 0.113555 0.119620 0.000529 0.027670 -0.163013 33O 2dyz 0.021132 0.077249 0.073517 -0.011585 0.032129 -0.032604 33O 2dx2y2 -0.043276 -0.046817 0.013227 -0.014583 -0.033021 -0.028738 33O 2dxy -0.036683 0.110494 0.019848 0.012647 0.016162 -0.110539 33O 1f0 0.001736 0.007235 0.004431 0.002433 -0.000005 -0.005349 33O 1f+1 -0.005243 0.009743 0.002414 -0.004772 0.006204 -0.005872 33O 1f-1 0.000429 0.001953 0.001738 -0.001132 0.001310 -0.002670 33O 1f+2 0.004633 -0.014207 -0.007708 -0.000803 -0.002315 0.009460 33O 1f-2 0.000223 0.003721 -0.000895 0.007257 -0.004338 -0.001667 33O 1f+3 -0.000019 -0.005560 -0.004042 -0.001117 -0.000045 0.003302 33O 1f-3 -0.002439 0.004828 -0.000441 0.006284 -0.003130 -0.004084 34O 1s 0.004956 -0.006136 0.004810 0.002499 -0.000348 -0.001336 34O 2s 0.015146 -0.014631 0.011377 0.006620 -0.001371 -0.003372 34O 3s -0.106056 -0.011166 0.019871 -0.026584 0.013356 0.010345 34O 4s 0.221686 0.428102 -0.387482 -0.081016 -0.051888 -0.023082 34O 5s 1.767152 0.385955 -0.984657 2.420787 0.143633 -0.483358 34O 1pz 0.017520 -0.041668 0.019714 0.002165 -0.000619 -0.022641 34O 1px -0.058102 0.015829 -0.023625 0.012190 0.007435 0.003073 34O 1py -0.028360 0.038882 -0.043630 -0.031662 0.001957 0.021528 34O 2pz 0.013728 -0.069747 0.007177 0.033696 0.021088 -0.023236 34O 2px 0.297084 0.299223 -0.378741 0.158093 -0.010203 -0.032376 34O 2py -0.107290 -0.021113 0.034291 -0.058935 0.043569 0.050250 34O 3pz 0.091994 -0.136438 0.290685 0.023050 0.006132 0.142840 34O 3px 1.340149 -0.281793 -0.042908 1.161109 0.105945 -0.404982 34O 3py -0.465807 0.338142 -0.353887 -0.068876 -0.073810 -0.058093 34O 1dz2 0.001144 -0.001937 -0.001669 0.002550 -0.000339 -0.000241 34O 1dxz -0.000617 0.003128 -0.000387 -0.003686 -0.002250 -0.001289 34O 1dyz -0.000971 0.000549 -0.000763 0.001653 0.000175 0.001267 34O 1dx2y2 -0.001129 -0.001460 0.002098 -0.002701 -0.002054 0.000970 34O 1dxy 0.002067 -0.001987 0.003401 0.002529 -0.002133 0.000249 34O 2dz2 -0.042739 0.056751 0.038541 -0.041845 0.025683 -0.041478 34O 2dxz 0.046728 -0.027704 0.023791 0.021765 0.014976 0.003693 34O 2dyz 0.125276 0.020632 -0.079743 0.034641 -0.031108 -0.027720 34O 2dx2y2 0.122991 0.075503 -0.052318 0.053568 0.017762 0.021830 34O 2dxy -0.062988 -0.026569 0.023245 -0.045531 0.011775 0.016696 34O 1f0 0.000896 0.002583 -0.002211 -0.002514 -0.006280 -0.001662 34O 1f+1 -0.011917 -0.001845 0.002655 -0.004312 -0.002247 -0.001997 34O 1f-1 0.002702 0.000678 0.001883 0.000536 -0.000696 0.000089 34O 1f+2 0.000788 -0.002663 0.000749 0.004617 0.007695 0.001198 34O 1f-2 0.004163 0.001417 -0.000349 0.000801 -0.003857 -0.000390 34O 1f+3 -0.014962 -0.003514 0.007052 -0.006479 -0.003465 -0.001842 34O 1f-3 0.010242 -0.000476 -0.000773 0.001403 -0.006817 -0.001357 35O 1s -0.006133 0.001945 -0.007987 -0.002141 -0.000676 0.002030 35O 2s -0.015591 0.003547 -0.020725 -0.004956 -0.002018 0.005577 35O 3s 0.020705 0.057490 0.061009 0.004023 0.014056 -0.040130 35O 4s 0.286569 -0.392679 0.190751 0.136182 -0.025226 0.053233 35O 5s -0.091004 -1.944378 -1.489529 -1.857440 -0.756119 2.067805 35O 1pz -0.038021 0.042798 -0.041072 -0.020127 -0.016813 0.006410 35O 1px 0.040477 0.011563 0.067656 -0.007036 -0.009363 -0.012168 35O 1py -0.014229 0.018021 0.022450 -0.027801 0.006552 -0.005244 35O 2pz -0.013738 -0.026578 -0.062657 -0.015600 -0.054662 0.039795 35O 2px 0.188344 -0.429340 -0.054497 -0.047031 -0.088475 0.229208 35O 2py 0.033214 -0.217012 -0.026035 -0.093033 -0.031569 0.115486 35O 3pz -0.487192 0.025660 -0.464339 -0.008103 0.231358 -0.139446 35O 3px -0.595632 -0.526929 -0.905601 -0.765278 -0.151206 0.948617 35O 3py -0.445792 -0.154482 -0.712160 -0.371870 -0.061386 0.280386 35O 1dz2 0.001050 -0.000394 -0.000382 -0.002012 0.000802 0.001643 35O 1dxz 0.002744 -0.001363 0.003221 -0.000472 0.001382 0.001795 35O 1dyz -0.000548 -0.000126 0.000820 0.000540 0.000629 0.000454 35O 1dx2y2 -0.000413 0.000268 -0.000285 -0.001959 0.001863 -0.001675 35O 1dxy 0.002625 0.002221 -0.000341 0.005143 -0.000157 -0.000695 35O 2dz2 -0.058575 0.103520 0.097526 0.055166 -0.042023 -0.106884 35O 2dxz -0.029310 -0.092658 -0.065457 -0.005455 -0.031598 0.078623 35O 2dyz 0.040485 0.084482 0.061961 -0.031900 0.037230 -0.068502 35O 2dx2y2 -0.018994 -0.071658 0.006368 0.001070 -0.019083 -0.001484 35O 2dxy -0.066177 -0.060475 -0.046099 0.006349 -0.023398 0.065361 35O 1f0 0.002214 0.002054 0.003043 -0.002107 0.003024 -0.001246 35O 1f+1 0.001954 0.011659 0.008824 0.001573 0.001009 -0.006861 35O 1f-1 0.001530 0.006104 0.004338 0.004525 -0.001118 -0.002710 35O 1f+2 -0.000992 -0.001911 -0.006634 0.002686 -0.003309 0.002643 35O 1f-2 -0.000985 0.001440 -0.002333 0.001870 -0.001575 -0.000661 35O 1f+3 -0.002874 0.003289 0.002582 -0.010153 0.006138 -0.001776 35O 1f-3 0.003474 0.011730 0.012159 0.004835 -0.001737 -0.007359 300 301 302 303 304 305 1.49429 1.50637 1.50958 1.51232 1.51329 1.51704 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000818 0.000381 0.000561 -0.000141 -0.000074 0.000087 0Cu 2s 0.001224 0.000150 -0.001509 0.000064 0.000261 0.000171 0Cu 3s 0.013066 0.005372 0.005015 -0.001794 -0.000560 0.001459 0Cu 4s -0.034838 -0.011768 0.008072 0.002508 -0.001870 -0.003922 0Cu 5s 0.838722 0.138264 -0.227727 -0.017334 0.021677 0.087902 0Cu 6s -0.377529 -0.104141 0.099784 0.075759 -0.017357 -0.067188 0Cu 1pz 0.001443 -0.004187 0.005035 -0.021628 -0.027680 -0.004861 0Cu 1px -0.000525 -0.003891 0.002378 -0.005448 -0.008678 0.003372 0Cu 1py -0.009330 0.011913 -0.020994 -0.002880 0.001462 -0.026410 0Cu 2pz -0.003878 0.014723 -0.018762 0.077317 0.097915 0.016736 0Cu 2px -0.001043 0.014159 -0.009109 0.019555 0.030702 -0.012165 0Cu 2py 0.032558 -0.042133 0.074326 0.010171 -0.003973 0.093764 0Cu 3pz -0.008961 -0.015759 0.032055 -0.098233 -0.114062 -0.014989 0Cu 3px 0.032338 -0.018461 0.016846 -0.026263 -0.035718 0.016905 0Cu 3py -0.032813 0.052083 -0.087627 -0.010679 -0.008020 -0.112335 0Cu 1dz2 -0.016880 -0.006106 0.006190 -0.004684 0.019544 0.001820 0Cu 1dxz -0.013857 -0.005363 -0.003762 0.009207 -0.026128 -0.008233 0Cu 1dyz -0.015124 -0.004473 0.040232 0.005593 0.003555 -0.021156 0Cu 1dx2y2 0.007496 0.017925 0.012831 -0.002665 -0.010189 0.006063 0Cu 1dxy 0.014250 0.003541 -0.002991 0.005451 0.003669 -0.030845 0Cu 2dz2 -0.002136 -0.007282 0.004975 0.003463 0.001336 -0.003154 0Cu 2dxz -0.005807 -0.004894 -0.005185 -0.001789 0.000734 0.000417 0Cu 2dyz 0.005147 -0.005659 0.023855 0.004241 0.006278 -0.018145 0Cu 2dx2y2 0.003744 0.012407 0.004801 -0.004671 -0.000024 -0.000332 0Cu 2dxy 0.005827 0.008514 0.009431 0.003366 0.003202 -0.005996 0Cu 3dz2 0.038316 0.061480 -0.032715 -0.030328 -0.050313 0.007040 0Cu 3dxz 0.060813 0.050022 0.036357 0.015635 0.055433 0.026253 0Cu 3dyz -0.029839 0.050754 -0.183842 -0.034631 -0.027093 0.115328 0Cu 3dx2y2 -0.034899 -0.115805 -0.060395 0.043001 0.027106 -0.015335 0Cu 3dxy -0.076267 -0.080926 -0.027577 -0.024518 -0.025899 0.100759 0Cu 4pz 0.239918 -0.101492 -0.182729 0.065116 0.060485 -0.024316 0Cu 4px -0.509265 -0.021109 -0.027016 0.046995 0.010580 -0.042522 0Cu 4py -0.160139 -0.124631 0.060696 -0.110069 0.203713 0.073325 0Cu 4dz2 0.373420 0.206218 -0.348527 0.440385 -0.399027 0.112301 0Cu 4dxz 0.423009 0.161611 0.022402 -0.606370 0.459771 0.056788 0Cu 4dyz 0.632591 -0.089801 -1.232815 0.275881 -0.407541 0.758505 0Cu 4dx2y2 -0.736264 -0.503795 -0.011151 -0.055856 0.109735 -0.118879 0Cu 4dxy -0.311435 0.473532 -0.219580 0.002933 -0.102912 0.503444 0Cu 1f0 0.000219 0.003418 -0.002487 0.003043 0.002749 -0.003570 0Cu 1f+1 -0.000955 0.000979 -0.001852 0.001341 0.001294 0.000798 0Cu 1f-1 -0.000367 0.003085 -0.000379 -0.005413 -0.004532 -0.005737 0Cu 1f+2 -0.000558 0.002159 -0.002726 0.004702 0.003806 -0.002901 0Cu 1f-2 -0.001668 0.003072 -0.004839 -0.000615 -0.002047 -0.001256 0Cu 1f+3 -0.000543 -0.000916 0.000965 -0.002512 -0.001373 0.000363 0Cu 1f-3 0.000303 -0.000015 0.002314 0.000822 0.000774 0.000475 1Cu 1s 0.000820 -0.000420 0.000404 0.000047 -0.000124 0.000109 1Cu 2s 0.001224 0.000054 -0.001272 0.000267 0.000323 0.000024 1Cu 3s 0.013086 -0.005552 0.003305 0.001082 -0.001120 0.001517 1Cu 4s -0.034931 0.009822 0.008471 -0.004901 -0.001598 -0.002304 1Cu 5s 0.839317 -0.088701 -0.227807 0.064404 0.017777 0.068035 1Cu 6s -0.382164 0.082435 0.119235 -0.094644 0.017692 -0.058579 1Cu 1pz -0.001309 -0.000381 -0.005120 -0.005541 0.035522 0.005128 1Cu 1px 0.000657 -0.002061 -0.002954 -0.001142 0.011108 -0.003589 1Cu 1py 0.009198 0.007489 0.022761 -0.001659 -0.001971 0.027891 1Cu 2pz 0.003381 0.001009 0.019027 0.020446 -0.126145 -0.017732 1Cu 2px 0.000581 0.007679 0.011170 0.004266 -0.039504 0.012990 1Cu 2py -0.032079 -0.026627 -0.080646 0.005331 0.006001 -0.099091 1Cu 3pz 0.009755 0.002890 -0.031900 -0.032346 0.151724 0.016659 1Cu 3px -0.031862 -0.010988 -0.019128 -0.007984 0.048175 -0.018249 1Cu 3py 0.032066 0.035450 0.095985 0.000288 0.002770 0.119360 1Cu 1dz2 -0.017034 0.006533 0.005552 0.013939 0.014552 0.002455 1Cu 1dxz -0.014010 0.003523 -0.002393 -0.020965 -0.019568 -0.006542 1Cu 1dyz -0.013826 0.000213 0.040681 -0.001673 0.005176 -0.020506 1Cu 1dx2y2 0.007751 -0.020348 0.009425 -0.001566 -0.009152 0.005762 1Cu 1dxy 0.014863 -0.000047 -0.003782 -0.004829 0.005637 -0.030388 1Cu 2dz2 -0.002160 0.006791 0.005450 -0.002237 0.001982 -0.002130 1Cu 2dxz -0.006073 0.005265 -0.004646 0.001889 -0.000609 0.001068 1Cu 2dyz 0.005761 0.004085 0.024384 -0.000349 0.006883 -0.017632 1Cu 2dx2y2 0.003863 -0.012749 0.002301 0.004084 -0.001232 -0.001011 1Cu 2dxy 0.006254 -0.008727 0.008363 -0.001127 0.004686 -0.005857 1Cu 3dz2 0.037808 -0.061199 -0.035231 0.000875 -0.051489 -0.002374 1Cu 3dxz 0.062958 -0.047923 0.030461 0.014260 0.060808 0.019083 1Cu 3dyz -0.038105 -0.035404 -0.187272 0.013258 -0.033972 0.108939 1Cu 3dx2y2 -0.036530 0.124361 -0.037897 -0.026937 0.035157 -0.008952 1Cu 3dxy -0.081058 0.070897 -0.016827 0.012848 -0.038073 0.099850 1Cu 4pz -0.241597 -0.146973 0.166687 0.046561 -0.085741 0.019677 1Cu 4px 0.509864 -0.012435 0.019309 0.044881 -0.036771 0.044299 1Cu 4py 0.164654 -0.134116 -0.079491 -0.188373 -0.112880 -0.077270 1Cu 4dz2 0.375257 -0.168962 -0.338533 -0.580471 -0.133276 0.126782 1Cu 4dxz 0.420301 -0.129150 -0.038005 0.780089 0.135647 0.009766 1Cu 4dyz 0.620265 0.206516 -1.188277 -0.477539 -0.227524 0.772296 1Cu 4dx2y2 -0.741936 0.497472 0.043416 0.058864 0.041278 -0.095063 1Cu 4dxy -0.311620 -0.484151 -0.274482 -0.032963 -0.055466 0.476926 1Cu 1f0 -0.000275 0.002498 0.002952 0.001556 -0.004398 0.003789 1Cu 1f+1 0.000899 0.000634 0.001931 0.000565 -0.001903 -0.000741 1Cu 1f-1 0.000375 0.003325 0.000974 -0.002506 0.006205 0.006207 1Cu 1f+2 0.000504 0.001116 0.002888 0.002494 -0.006024 0.003026 1Cu 1f-2 0.001590 0.002562 0.005331 0.000610 0.001691 0.001479 1Cu 1f+3 0.000583 -0.000527 -0.000983 -0.001632 0.002573 -0.000385 1Cu 1f-3 -0.000292 0.000278 -0.002363 0.000209 -0.000985 -0.000531 2C 1s 0.001614 0.034923 -0.004912 -0.032657 0.005632 -0.001026 2C 2s 0.003516 0.107133 -0.016525 -0.100913 0.016929 -0.002370 2C 3s -0.049394 -1.198295 0.035016 1.114685 -0.227748 0.109731 2C 4s 0.171396 3.209498 0.717594 -2.870723 0.832092 -0.807893 2C 5s -0.036550 -3.789282 4.454374 4.322607 0.513130 -2.788928 2C 1pz -0.033096 0.238724 0.078888 -0.133163 -0.035466 -0.049118 2C 1px -0.033077 0.129892 -0.076862 0.022165 0.231581 -0.015120 2C 1py 0.171923 -0.012828 -0.012722 -0.102387 0.072083 -0.004842 2C 2pz 0.054084 -0.724149 0.122261 0.363943 0.224866 -0.123364 2C 2px 0.077108 -0.367956 0.323938 -0.103437 -0.641933 0.138819 2C 2py -0.486822 0.066140 0.482848 0.327376 -0.086131 -0.243750 2C 3pz 0.042428 0.094856 0.887204 0.156839 0.124584 -0.621432 2C 3px -0.021740 0.143510 -0.070442 0.065420 0.274691 -0.073487 2C 3py 0.121102 -0.089789 0.767094 0.248744 0.303004 -0.564383 2C 1dz2 0.008261 0.000313 0.006753 0.001509 0.000082 0.002855 2C 1dxz -0.002149 0.001881 -0.003995 0.003566 -0.002345 -0.006949 2C 1dyz -0.005755 -0.012150 -0.002007 0.002986 -0.000760 0.000210 2C 1dx2y2 0.011659 -0.003932 0.002399 -0.003440 -0.003099 -0.004975 2C 1dxy 0.003824 -0.007502 -0.002348 0.000503 0.000889 -0.000742 2C 2dz2 -0.168686 -0.128739 0.057578 0.151490 -0.047987 -0.119432 2C 2dxz -0.148910 0.057789 0.180249 0.146188 0.148888 -0.015117 2C 2dyz 0.034864 -0.349591 -0.074561 0.075403 -0.161092 0.117896 2C 2dx2y2 0.048054 -0.015922 -0.071561 -0.121676 -0.144337 0.077628 2C 2dxy 0.100036 -0.076735 -0.157548 0.039307 0.267645 0.158329 2C 1f0 -0.001812 0.028980 0.011516 -0.014787 -0.018115 -0.006338 2C 1f+1 0.006301 -0.002363 -0.020392 0.001112 0.011280 0.013087 2C 1f-1 0.004462 0.058156 0.029663 -0.043658 0.025168 -0.022914 2C 1f+2 -0.011172 0.003869 0.007702 0.027796 0.012333 -0.002961 2C 1f-2 0.003908 0.071822 0.020759 -0.049779 0.022372 -0.016244 2C 1f+3 -0.011392 -0.049209 0.007038 0.039697 -0.008581 0.010610 2C 1f-3 0.012889 0.023683 -0.013809 -0.041909 0.001782 0.014508 3C 1s 0.056729 -0.033954 -0.014441 -0.031327 0.012185 0.003444 3C 2s 0.176765 -0.104796 -0.042966 -0.095571 0.037777 0.009718 3C 3s -1.741032 1.153225 0.564705 1.092245 -0.380263 -0.188696 3C 4s 3.977574 -2.979670 -2.107552 -3.028834 0.780864 1.010853 3C 5s -6.162011 3.828773 -2.284207 3.325732 -2.539293 2.473222 3C 1pz 0.037252 -0.165410 -0.019419 0.065953 0.005536 0.097004 3C 1px -0.019132 0.004866 -0.186558 -0.064668 -0.047759 -0.165371 3C 1py -0.216420 0.123539 0.072532 0.254523 -0.071086 -0.083394 3C 2pz -0.353706 0.522772 -0.221504 -0.285683 -0.176003 -0.045605 3C 2px -0.139014 0.024640 0.346867 0.202241 0.202045 0.618953 3C 2py 1.014463 -0.336465 -0.014776 -0.723132 0.322301 0.032014 3C 3pz -0.213556 0.013232 -0.580204 0.121468 -0.196132 0.635964 3C 3px -0.184203 0.160098 -0.617206 -0.069572 -0.234745 0.117957 3C 3py -0.161867 -0.041586 0.752533 0.130154 0.239565 -0.605296 3C 1dz2 -0.003279 -0.001619 0.009533 -0.001053 0.006377 -0.000111 3C 1dxz -0.005260 0.002484 0.004699 -0.002260 0.002072 -0.001223 3C 1dyz 0.011612 -0.002642 -0.001652 -0.013801 -0.002368 0.001574 3C 1dx2y2 0.009815 -0.005883 0.000304 0.003352 -0.002626 0.000026 3C 1dxy 0.002232 -0.000081 -0.005355 0.000488 0.009900 -0.000827 3C 2dz2 0.085662 -0.095210 0.053050 -0.054431 -0.005784 0.211801 3C 2dxz -0.165245 0.180542 -0.167686 -0.038584 -0.020609 -0.172877 3C 2dyz 0.283784 -0.047085 -0.264155 -0.329753 0.098378 0.101212 3C 2dx2y2 0.152488 -0.205463 -0.077898 -0.011765 0.101640 -0.222066 3C 2dxy 0.211967 -0.131670 -0.020365 -0.162363 -0.063036 0.058407 3C 1f0 0.005361 0.013895 0.023956 0.025459 -0.007011 -0.026506 3C 1f+1 0.074697 -0.061346 -0.014618 -0.033547 0.022751 0.005365 3C 1f-1 0.037728 -0.013052 -0.018842 -0.043331 0.010752 0.012557 3C 1f+2 -0.058395 0.063850 0.045347 0.076695 -0.011223 -0.034492 3C 1f-2 0.012300 0.016786 -0.003234 -0.004435 -0.002024 0.001474 3C 1f+3 0.027506 -0.033550 -0.035643 -0.044477 0.010828 -0.014510 3C 1f-3 0.019398 -0.003908 -0.024374 -0.012186 -0.000835 0.001814 4C 1s 0.000377 -0.002733 -0.015640 0.003480 -0.005914 0.007947 4C 2s 0.001187 -0.009413 -0.047607 0.011361 -0.018093 0.024111 4C 3s -0.099237 0.150878 0.212795 -0.173445 0.094584 -0.050093 4C 4s 0.555697 -0.075010 0.076404 -0.088432 0.082117 -0.308014 4C 5s 0.001420 0.237954 3.942962 -0.329196 1.315132 -2.916826 4C 1pz -0.121678 0.195120 0.124708 0.172935 0.031321 -0.102586 4C 1px -0.058760 0.156713 0.059188 0.077169 -0.012030 -0.093910 4C 1py 0.191332 -0.341395 -0.120153 -0.244332 -0.026461 0.120030 4C 2pz 0.291793 -0.342411 0.033551 -0.371092 -0.175137 -0.343916 4C 2px -0.107152 -0.249978 0.290957 0.022457 0.812362 0.945190 4C 2py -0.379384 0.418466 0.452198 0.354247 0.288663 -0.163901 4C 3pz 0.050031 -0.027604 5.774147 1.496664 1.483155 -4.209643 4C 3px -0.125348 -0.125340 1.125431 0.345131 0.590064 -0.678295 4C 3py 0.396516 -0.417855 3.655364 0.689061 1.016315 -2.615698 4C 1dz2 -0.012521 -0.004963 0.012802 -0.003354 0.001747 -0.007620 4C 1dxz -0.007783 -0.002928 0.003062 0.000743 0.011683 -0.001847 4C 1dyz 0.008866 0.002909 0.004586 0.003895 0.008224 -0.010225 4C 1dx2y2 -0.006137 -0.004548 -0.004829 0.000201 0.011617 -0.005834 4C 1dxy -0.001716 -0.002919 0.015100 -0.004774 -0.011637 0.008079 4C 2dz2 -0.034509 -0.096882 -0.529130 -0.077219 -0.323873 0.020188 4C 2dxz -0.090805 0.075254 -0.330808 -0.042084 0.203619 0.830999 4C 2dyz 0.077648 0.043379 -0.067469 0.101710 -0.025081 0.001774 4C 2dx2y2 0.055696 -0.113793 0.803249 0.084331 0.314943 -0.581532 4C 2dxy 0.007118 -0.002824 0.569564 0.102561 0.341243 0.087377 4C 1f0 -0.000946 0.015832 0.008892 -0.004106 -0.013501 0.015733 4C 1f+1 -0.002892 0.020844 -0.018917 -0.005671 0.009875 -0.001509 4C 1f-1 -0.005962 0.011535 -0.018935 -0.014439 -0.001067 -0.004956 4C 1f+2 0.011838 -0.005189 0.000270 0.016320 -0.005553 -0.027499 4C 1f-2 -0.003879 -0.002471 -0.001073 -0.002425 0.002621 0.012847 4C 1f+3 0.005617 0.007126 0.005060 -0.006386 -0.021875 -0.008868 4C 1f-3 0.001519 -0.003708 -0.010048 -0.013441 -0.019129 -0.001617 5C 1s 0.029867 0.001324 0.008976 0.007245 0.002088 -0.008701 5C 2s 0.092635 0.004707 0.027369 0.023430 0.005796 -0.026311 5C 3s -1.033683 -0.109164 -0.016689 -0.244665 0.048239 0.060439 5C 4s 3.349167 -0.212651 -0.708047 0.218379 -0.225511 0.341658 5C 5s 1.083475 -0.398318 -4.526201 -0.774160 -1.049467 2.986793 5C 1pz 0.052629 -0.214846 0.028662 0.322784 -0.090270 -0.150978 5C 1px -0.016591 -0.025594 0.021304 0.063999 -0.046872 -0.007406 5C 1py 0.004601 -0.171648 0.066949 0.228114 -0.053259 -0.137785 5C 2pz -0.034554 0.264673 0.007256 -0.494963 -0.184668 0.518952 5C 2px 0.309123 0.145797 -0.716644 0.124987 0.809507 -0.390427 5C 2py -0.175491 0.290773 0.060312 -0.313640 0.366710 -0.106177 5C 3pz -0.248590 0.300169 -3.182171 0.109985 -1.230290 2.339096 5C 3px -0.018031 0.143511 -2.272885 0.098668 -0.672468 1.384444 5C 3py 0.674192 -0.827243 5.382420 0.289109 1.778213 -4.182733 5C 1dz2 -0.000229 0.005788 0.001006 -0.011795 -0.006951 -0.014847 5C 1dxz -0.005775 0.001136 0.002748 0.001466 0.014597 0.014674 5C 1dyz -0.003654 -0.001941 0.012543 0.005057 0.005785 -0.006863 5C 1dx2y2 0.015562 0.001145 0.004374 0.000995 0.003817 -0.005587 5C 1dxy 0.001747 -0.000009 0.010772 0.002312 0.005719 0.006825 5C 2dz2 -0.034978 -0.057018 0.508160 -0.141081 -0.040264 -0.260185 5C 2dxz 0.007869 0.017169 0.369258 0.051332 0.457793 -0.474987 5C 2dyz -0.175317 -0.055755 0.092098 0.103903 0.286872 -0.261457 5C 2dx2y2 -0.069409 0.168360 -0.927123 -0.026137 0.040271 0.435618 5C 2dxy -0.035882 -0.077191 0.021244 -0.131706 -0.529795 0.472282 5C 1f0 -0.037770 0.005450 -0.006599 0.005242 -0.000977 -0.018838 5C 1f+1 -0.042076 -0.008725 0.025588 0.009434 -0.000203 0.007305 5C 1f-1 0.001058 0.008693 -0.002071 -0.003590 0.008064 0.003746 5C 1f+2 -0.020887 0.005966 -0.001816 -0.002184 -0.007439 0.011498 5C 1f-2 0.005041 0.013383 -0.000605 0.002447 -0.026711 0.012062 5C 1f+3 -0.021921 -0.011048 0.010057 -0.022474 -0.014463 -0.018713 5C 1f-3 0.024592 0.009815 -0.012499 0.017605 -0.018208 -0.000559 6C 1s 0.030022 -0.001323 0.009033 -0.004966 0.005781 -0.008379 6C 2s 0.093129 -0.004660 0.027409 -0.016532 0.018020 -0.025374 6C 3s -1.038684 0.086876 -0.001605 0.224108 -0.111883 0.058580 6C 4s 3.353792 0.346965 -0.726442 -0.271847 0.001980 0.332933 6C 5s 1.093628 0.751186 -4.420115 0.054692 -1.407869 3.029406 6C 1pz -0.053794 -0.218484 -0.076013 0.333465 -0.053903 0.121984 6C 1px 0.014221 -0.018607 -0.026951 0.076628 0.014520 0.000461 6C 1py -0.005546 -0.168591 -0.102768 0.228605 -0.044045 0.115486 6C 2pz 0.038823 0.328709 0.070224 -0.375777 0.356475 -0.475210 6C 2px -0.314812 -0.080778 0.729296 -0.207615 -0.807264 0.404985 6C 2py 0.174968 0.262578 -0.017626 -0.445483 -0.179629 0.140067 6C 3pz 0.237138 0.071878 3.212799 0.739990 0.936292 -2.330934 6C 3px 0.031299 -0.049524 2.296391 0.468829 0.485917 -1.380557 6C 3py -0.670175 -0.441874 -5.517708 -0.683363 -1.510248 4.101294 6C 1dz2 -0.000219 -0.005812 0.000305 0.006425 -0.011780 -0.014795 6C 1dxz -0.005685 -0.001246 0.003389 0.006644 0.012531 0.014840 6C 1dyz -0.003777 0.001168 0.012796 -0.001613 0.007435 -0.006803 6C 1dx2y2 0.015714 -0.000522 0.003770 0.001361 0.004981 -0.006188 6C 1dxy 0.002073 -0.001418 0.010495 0.001892 0.006529 0.006342 6C 2dz2 -0.039463 -0.011812 0.513618 0.120198 -0.112400 -0.263814 6C 2dxz 0.012923 0.005357 0.368465 0.170445 0.416096 -0.469672 6C 2dyz -0.170952 0.085332 0.102388 0.030982 0.297916 -0.256801 6C 2dx2y2 -0.061078 -0.052017 -0.955295 0.012131 0.058172 0.425853 6C 2dxy -0.048012 -0.013795 0.015089 -0.114070 -0.529653 0.474549 6C 1f0 0.037848 0.003411 0.007365 0.006709 -0.002747 0.019210 6C 1f+1 0.042152 -0.003952 -0.027627 0.007061 -0.002392 -0.008080 6C 1f-1 -0.001117 0.007690 0.003201 -0.007161 -0.006453 -0.002925 6C 1f+2 0.020893 0.007132 0.003317 0.000630 0.005977 -0.010111 6C 1f-2 -0.005078 0.016027 0.003653 0.013222 0.019524 -0.011220 6C 1f+3 0.022274 -0.007665 -0.011364 -0.012221 0.026337 0.017869 6C 1f-3 -0.024722 0.008604 0.013920 0.024116 0.004950 0.000591 7C 1s 0.000414 0.004216 -0.015022 -0.005959 -0.004372 0.008323 7C 2s 0.001292 0.013918 -0.045479 -0.018883 -0.013216 0.025405 7C 3s -0.099588 -0.179570 0.178549 0.193138 0.038648 -0.073147 7C 4s 0.555299 0.116090 0.088220 0.165579 -0.038251 -0.289457 7C 5s 0.016759 -0.502809 3.821685 1.067593 1.055109 -2.991835 7C 1pz 0.115863 0.197265 -0.108413 0.131812 -0.122846 0.102728 7C 1px 0.059863 0.155862 -0.047447 0.075551 -0.039048 0.100339 7C 1py -0.183691 -0.339381 0.088836 -0.197320 0.160825 -0.125857 7C 2pz -0.283139 -0.340444 -0.076521 -0.215620 0.365795 0.337102 7C 2px 0.103280 -0.203932 -0.295415 -0.448110 -0.685520 -0.955172 7C 2py 0.368969 0.436043 -0.420558 0.149603 -0.432315 0.161349 7C 3pz -0.058319 0.407585 -5.838753 0.491838 -1.957453 4.113811 7C 3px 0.097500 -0.060983 -1.136568 -0.006083 -0.664355 0.642954 7C 3py -0.402717 -0.133642 -3.740688 0.050040 -1.131477 2.530998 7C 1dz2 -0.012742 0.003744 0.013512 0.003549 -0.001125 -0.006740 7C 1dxz -0.007633 0.003171 0.003906 0.004913 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0.031386 0.012555 32O 1f0 0.000464 -0.000298 -0.001593 -0.000396 -0.000507 0.000710 32O 1f+1 0.000013 0.000251 0.000799 0.000099 0.000548 -0.000337 32O 1f-1 0.002366 -0.001547 -0.000620 -0.002013 -0.000718 0.000297 32O 1f+2 0.000071 -0.000251 0.001154 0.000580 0.000307 -0.000281 32O 1f-2 0.001806 -0.000284 -0.001668 0.002845 -0.000848 0.001177 32O 1f+3 -0.000112 -0.000503 -0.000075 0.000208 0.000325 0.000427 32O 1f-3 -0.001131 0.000242 0.000726 -0.001361 0.000495 -0.000196 33O 1s 0.001682 0.002452 -0.000654 -0.004687 -0.005394 -0.007857 33O 2s 0.004484 0.005456 -0.001081 -0.012026 -0.013906 -0.019557 33O 3s -0.007894 0.009032 -0.005134 0.010530 0.013321 -0.003397 33O 4s 0.006546 -0.182872 0.122310 0.243135 0.277877 0.470254 33O 5s -1.008898 0.188560 -3.106264 -0.260689 -0.464811 2.877652 33O 1pz 0.004038 0.012108 -0.039103 -0.038953 -0.072512 0.016252 33O 1px 0.027101 0.009821 0.039233 -0.022467 -0.021746 -0.032426 33O 1py 0.008398 0.024812 -0.064015 -0.011756 0.011304 -0.045634 33O 2pz -0.049536 -0.005972 -0.181483 0.097666 0.028681 0.346149 33O 2px 0.091583 0.087208 0.059854 -0.114966 -0.129984 -0.343909 33O 2py -0.002686 -0.019535 -0.092246 -0.012242 0.000517 0.056311 33O 3pz -0.089265 0.021477 -0.514586 -0.082914 0.256513 0.618008 33O 3px 0.124053 -0.181852 0.832374 0.259147 -0.022664 -0.969671 33O 3py -0.038096 -0.116102 0.155355 -0.005660 0.093402 -0.076621 33O 1dz2 0.000883 -0.002528 0.005670 -0.000577 0.005125 -0.002823 33O 1dxz -0.000983 0.001788 -0.003394 -0.000912 0.001212 0.007330 33O 1dyz 0.002041 0.002240 0.005607 0.002850 0.001163 0.001758 33O 1dx2y2 0.000095 0.000224 -0.001749 0.000748 -0.003038 -0.001688 33O 1dxy -0.000717 -0.003225 -0.002991 -0.001865 0.003249 0.000160 33O 2dz2 0.043907 -0.075915 0.069981 -0.096179 -0.070595 0.065571 33O 2dxz 0.075644 -0.036622 0.098970 -0.067498 -0.199487 -0.013306 33O 2dyz -0.037855 0.041394 -0.040019 -0.024447 -0.059602 0.009177 33O 2dx2y2 -0.006164 -0.079449 0.116627 -0.020493 -0.087686 0.218826 33O 2dxy -0.008450 -0.020279 -0.108207 0.002086 0.100252 -0.083639 33O 1f0 0.003001 0.002651 -0.000255 0.000463 -0.005917 -0.000478 33O 1f+1 -0.000630 -0.003399 0.003063 -0.002807 0.001991 -0.005717 33O 1f-1 -0.000613 -0.001677 0.000955 0.002979 0.003412 0.001845 33O 1f+2 -0.002325 -0.000649 0.002359 0.002158 0.002672 0.003807 33O 1f-2 0.002957 0.004430 -0.000536 0.002837 -0.001067 0.002004 33O 1f+3 -0.001555 -0.001554 0.003151 0.001676 0.003657 0.003747 33O 1f-3 0.003794 0.004068 0.000213 0.001058 0.000069 0.000526 34O 1s -0.004213 -0.002314 -0.007605 -0.000794 0.006820 -0.003703 34O 2s -0.012244 -0.005754 -0.020150 -0.002062 0.016515 -0.009661 34O 3s 0.065338 0.005192 0.018785 0.001311 0.006007 0.017025 34O 4s -0.013301 0.114196 0.328198 0.029678 -0.476739 0.182162 34O 5s -1.123649 -0.321563 3.817485 0.113226 0.558533 -2.150669 34O 1pz -0.011534 -0.011465 0.003690 -0.000123 0.079873 0.015420 34O 1px 0.025361 0.003961 0.049310 -0.004848 0.025311 -0.031426 34O 1py 0.001495 0.015345 0.028911 0.006801 -0.025688 0.075928 34O 2pz 0.019397 -0.023829 0.023734 0.036721 0.045769 -0.031696 34O 2px -0.142347 0.037787 0.480552 0.029138 -0.234305 -0.042104 34O 2py 0.007837 -0.021515 -0.158542 0.013649 -0.005120 0.092275 34O 3pz 0.125744 0.062303 -0.300014 0.135091 -0.111448 0.213534 34O 3px -0.790355 -0.462363 1.345372 0.147555 0.020831 -0.547268 34O 3py 0.135173 0.006342 -0.141284 -0.155312 0.031385 -0.127194 34O 1dz2 -0.000559 -0.001105 0.002764 0.000159 0.000038 -0.001009 34O 1dxz -0.000931 0.001664 -0.000976 -0.005441 -0.003488 -0.000579 34O 1dyz -0.001300 -0.000293 -0.001154 0.001242 0.003604 -0.002047 34O 1dx2y2 0.001541 0.003716 -0.005168 0.000005 0.003268 -0.001742 34O 1dxy 0.000682 0.001938 0.004653 -0.002317 0.002703 -0.006951 34O 2dz2 0.016347 0.034255 0.020984 0.004670 0.275077 0.178050 34O 2dxz -0.066702 -0.005391 -0.053804 -0.063429 -0.025391 -0.094338 34O 2dyz -0.106903 -0.016005 -0.026716 0.034971 -0.107111 0.001181 34O 2dx2y2 -0.121955 0.025072 0.166990 -0.028001 0.034067 0.131275 34O 2dxy 0.092865 0.037309 -0.030703 -0.026645 -0.076402 -0.062368 34O 1f0 -0.001106 0.000471 -0.000944 -0.004165 0.000129 -0.001108 34O 1f+1 0.007398 0.000453 -0.002873 -0.001313 0.005780 -0.001253 34O 1f-1 -0.001219 0.000655 -0.001252 -0.001110 -0.000285 -0.000985 34O 1f+2 -0.000019 -0.003207 -0.003549 0.003938 0.002966 -0.002419 34O 1f-2 -0.004031 0.000757 -0.000063 -0.001950 0.001970 -0.003813 34O 1f+3 0.010283 0.002603 -0.003110 -0.003566 0.003135 -0.004131 34O 1f-3 -0.004959 0.001902 0.004497 -0.001715 0.000149 -0.003275 35O 1s 0.002239 0.001388 0.005634 0.000787 0.008109 0.005400 35O 2s 0.007351 0.003294 0.014050 0.001015 0.021196 0.012853 35O 3s -0.041716 0.002629 0.001754 0.016337 -0.022564 0.005374 35O 4s 0.106372 -0.097791 -0.316674 -0.110291 -0.376818 -0.397093 35O 5s -0.619912 0.345724 -3.363612 -0.338111 -1.433127 1.927376 35O 1pz 0.022822 0.012953 -0.021726 -0.006860 0.066206 0.038157 35O 1px -0.014017 0.010261 -0.067373 -0.007530 -0.005241 0.011463 35O 1py 0.012146 0.008582 0.019395 -0.020659 -0.023998 0.072451 35O 2pz 0.017357 0.044181 -0.137803 0.006674 -0.053634 0.088334 35O 2px -0.024899 0.013336 -0.368568 -0.025037 -0.298173 -0.092612 35O 2py -0.012630 -0.023567 -0.206392 -0.045891 -0.144900 0.006637 35O 3pz 0.022906 -0.386619 0.195944 0.060626 -0.099463 -0.146491 35O 3px 0.142701 0.032850 -1.054588 -0.621976 -0.536502 0.460909 35O 3py -0.016428 -0.252785 -0.274878 -0.191503 -0.170224 -0.040338 35O 1dz2 0.000238 -0.000324 -0.002774 -0.003035 -0.002673 -0.002619 35O 1dxz -0.000966 -0.001754 0.005794 -0.001627 0.001339 -0.004149 35O 1dyz 0.000530 -0.001091 0.002311 -0.000412 -0.001568 -0.005025 35O 1dx2y2 -0.002174 -0.004339 0.003272 0.000401 0.001501 0.001907 35O 1dxy 0.000483 0.002611 0.002947 0.005070 0.002613 -0.001750 35O 2dz2 0.015346 -0.014182 -0.156433 0.002787 0.253987 -0.090909 35O 2dxz 0.051435 -0.044680 0.011832 -0.049346 0.024713 -0.021268 35O 2dyz -0.002475 0.006515 0.068774 -0.035369 -0.082444 0.134978 35O 2dx2y2 0.004150 -0.079938 -0.078894 -0.049232 -0.078597 -0.077427 35O 2dxy -0.004133 0.038163 -0.159787 -0.017247 0.069931 -0.133110 35O 1f0 -0.001206 -0.001054 0.003051 -0.000765 0.001634 -0.002774 35O 1f+1 0.000588 0.002758 0.000102 0.000536 0.004474 0.002052 35O 1f-1 -0.000193 0.001770 -0.001629 0.002265 -0.003116 -0.000269 35O 1f+2 0.001125 0.002645 -0.002383 0.002606 0.001774 0.003355 35O 1f-2 0.001477 0.001233 -0.001658 0.001423 -0.002422 0.000488 35O 1f+3 -0.003534 -0.005973 0.001593 -0.002191 0.003713 0.000994 35O 1f-3 0.001310 0.003794 0.001780 0.000231 0.002516 0.006474 306 307 308 309 310 311 1.52871 1.53708 1.54625 1.54874 1.55332 1.55551 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.003569 -0.000073 0.001943 0.001580 -0.003065 0.000741 0Cu 2s 0.006037 0.000117 -0.004042 -0.002785 0.006008 -0.000835 0Cu 3s -0.037919 -0.000785 0.019387 0.016610 -0.031248 0.008584 0Cu 4s -0.003870 0.000073 0.012607 0.004304 -0.018340 -0.004562 0Cu 5s 0.363014 0.015663 -0.144316 -0.116407 0.368276 0.060372 0Cu 6s -0.217863 0.033139 -0.082016 -0.124024 0.146998 -0.019003 0Cu 1pz -0.003930 0.000425 -0.012035 0.004557 -0.000591 -0.005638 0Cu 1px 0.013991 -0.000821 -0.008084 -0.000451 0.011556 -0.004077 0Cu 1py 0.016757 0.006532 -0.007892 -0.018049 0.004828 -0.005509 0Cu 2pz 0.011737 -0.002183 0.045196 -0.015117 0.002444 0.024097 0Cu 2px -0.044694 0.002985 0.028773 0.000489 -0.038735 0.014759 0Cu 2py -0.060175 -0.024065 0.027452 0.066628 -0.016698 0.019753 0Cu 3pz 0.008110 0.008121 -0.074807 0.008698 -0.005927 -0.073056 0Cu 3px 0.005817 -0.004070 -0.034050 0.009441 0.025439 -0.021657 0Cu 3py 0.079940 0.036238 -0.028014 -0.100284 0.014984 -0.025636 0Cu 1dz2 0.014856 -0.021733 -0.000351 -0.014951 -0.000868 0.008526 0Cu 1dxz 0.017522 -0.013770 -0.016068 -0.000553 -0.001058 -0.018164 0Cu 1dyz 0.013578 0.015905 -0.003915 -0.006106 0.000665 0.001386 0Cu 1dx2y2 -0.018303 -0.019716 0.003959 0.003951 0.001037 -0.000049 0Cu 1dxy -0.023599 0.003845 0.003538 -0.000916 -0.022011 0.003211 0Cu 2dz2 0.010531 -0.006314 -0.005088 -0.008486 0.000442 -0.000143 0Cu 2dxz 0.012118 -0.007890 -0.003419 -0.000276 0.004641 -0.004772 0Cu 2dyz 0.004943 0.015814 0.000959 0.000025 0.000233 -0.003367 0Cu 2dx2y2 -0.015012 -0.007342 0.007545 0.003850 -0.003563 0.000548 0Cu 2dxy -0.003805 0.002601 -0.003912 0.005404 -0.003661 0.000335 0Cu 3dz2 -0.099185 0.076069 0.034741 0.089715 0.015656 -0.002664 0Cu 3dxz -0.112723 0.076644 0.040468 -0.006513 -0.020516 0.045667 0Cu 3dyz -0.059067 -0.136651 0.000981 0.033062 0.017478 0.019867 0Cu 3dx2y2 0.134362 0.078352 -0.054143 -0.025592 0.009766 -0.007559 0Cu 3dxy 0.095860 -0.026818 0.027615 -0.025419 0.059536 -0.004870 0Cu 4pz -0.253087 -0.042834 0.268388 0.059283 0.074625 0.856081 0Cu 4px 0.388149 0.003242 -0.013314 -0.103714 0.189697 0.150813 0Cu 4py -0.089978 -0.108510 -0.050550 0.199545 0.167536 0.020139 0Cu 4dz2 0.038588 -0.120497 -0.446524 0.088514 0.188648 -0.263996 0Cu 4dxz -0.089282 0.001943 0.242893 -0.141521 0.427555 0.456121 0Cu 4dyz -0.277940 -0.098534 0.041981 0.043306 0.063537 -0.059565 0Cu 4dx2y2 0.033935 0.046715 0.443920 -0.091471 -0.444144 0.056623 0Cu 4dxy 0.488642 -0.201452 0.077934 0.390997 0.268620 -0.117274 0Cu 1f0 0.000107 0.000480 0.001905 -0.002725 0.000247 0.000801 0Cu 1f+1 0.001008 0.000075 0.001159 -0.000488 0.000089 -0.001050 0Cu 1f-1 0.002933 0.002791 -0.003744 -0.003276 0.000036 -0.005342 0Cu 1f+2 0.002175 0.000928 0.002681 -0.002081 0.000654 0.004080 0Cu 1f-2 0.001986 0.000391 -0.001286 -0.004044 -0.000436 0.000043 0Cu 1f+3 0.001675 -0.000622 -0.001080 0.000492 0.000087 -0.002580 0Cu 1f-3 0.001294 -0.000363 0.000129 0.001586 0.000573 -0.000199 1Cu 1s -0.003586 0.000069 -0.001987 -0.001458 0.003061 0.000231 1Cu 2s 0.006071 -0.000111 0.004062 0.002665 -0.005922 0.000210 1Cu 3s -0.038092 0.000737 -0.019940 -0.015169 0.031343 0.003454 1Cu 4s -0.003967 -0.000086 -0.011873 -0.005346 0.017316 -0.008056 1Cu 5s 0.361663 -0.013357 0.137050 0.124916 -0.343233 0.112386 1Cu 6s -0.214129 -0.033775 0.081681 0.123279 -0.157417 -0.021184 1Cu 1pz 0.004166 0.000947 -0.010295 0.003403 0.000009 0.005084 1Cu 1px -0.013999 -0.000541 -0.007540 -0.000711 0.011574 0.002123 1Cu 1py -0.016310 0.005987 -0.009323 -0.015503 0.006136 0.005300 1Cu 2pz -0.012621 -0.003998 0.039200 -0.011633 -0.000403 -0.022138 1Cu 2px 0.044713 0.002017 0.026773 0.001429 -0.038952 -0.008058 1Cu 2py 0.058586 -0.022135 0.032745 0.057445 -0.021494 -0.019414 1Cu 3pz -0.006716 0.009838 -0.069733 0.011155 0.005277 0.070500 1Cu 3px -0.005828 -0.003211 -0.031105 0.008381 0.027374 0.015823 1Cu 3py -0.078044 0.034018 -0.036522 -0.087906 0.022246 0.028794 1Cu 1dz2 0.014410 0.021959 0.000511 0.015037 0.002395 0.006589 1Cu 1dxz 0.018015 0.013791 0.016466 -0.000958 -0.001571 -0.016407 1Cu 1dyz 0.013116 -0.015959 0.003401 0.006244 -0.000853 0.001046 1Cu 1dx2y2 -0.018163 0.019741 -0.004966 -0.002717 -0.000897 0.000018 1Cu 1dxy -0.023480 -0.003249 -0.002527 -0.000018 0.020574 -0.002447 1Cu 2dz2 0.010418 0.006523 0.005082 0.008342 -0.000295 -0.000661 1Cu 2dxz 0.012168 0.008026 0.003973 -0.000494 -0.005032 -0.002946 1Cu 2dyz 0.004840 -0.015637 -0.000633 -0.000679 -0.001262 -0.003120 1Cu 2dx2y2 -0.014984 0.007530 -0.007650 -0.003612 0.003333 -0.000406 1Cu 2dxy -0.003840 -0.002510 0.004029 -0.005319 0.003394 0.000071 1Cu 3dz2 -0.097613 -0.076986 -0.036663 -0.085996 -0.017272 0.007938 1Cu 3dxz -0.113081 -0.077060 -0.042398 0.011041 0.024323 0.031669 1Cu 3dyz -0.056194 0.137634 -0.002227 -0.028559 -0.010891 0.026134 1Cu 3dx2y2 0.134128 -0.078750 0.057453 0.020033 -0.009047 -0.001849 1Cu 3dxy 0.096331 0.025132 -0.030419 0.028121 -0.053985 0.007260 1Cu 4pz 0.251578 -0.032143 0.311933 -0.064776 -0.079217 -0.834209 1Cu 4px -0.387939 0.009126 -0.014180 -0.121200 0.157476 -0.166978 1Cu 4py 0.094000 -0.108565 -0.011162 0.176167 0.138651 -0.087265 1Cu 4dz2 0.048202 0.107337 0.456716 -0.114975 -0.223317 -0.178256 1Cu 4dxz -0.097548 -0.001958 -0.267556 0.203070 -0.340819 0.487208 1Cu 4dyz -0.261888 0.068778 -0.026889 -0.046700 -0.063137 -0.050103 1Cu 4dx2y2 0.035035 -0.052887 -0.430885 0.082140 0.443688 -0.082436 1Cu 4dxy 0.480353 0.179383 -0.090500 -0.385036 -0.244026 0.004789 1Cu 1f0 -0.000098 0.000329 0.001423 -0.002355 0.000319 -0.000571 1Cu 1f+1 -0.000994 0.000055 0.000930 -0.000146 0.000285 0.001103 1Cu 1f-1 -0.002802 0.002717 -0.004014 -0.002459 0.001103 0.005400 1Cu 1f+2 -0.002239 0.000848 0.002374 -0.002195 0.000045 -0.003852 1Cu 1f-2 -0.001930 0.000402 -0.001554 -0.003765 -0.000333 0.000451 1Cu 1f+3 -0.001651 -0.000622 -0.000944 0.000680 0.000415 0.002458 1Cu 1f-3 -0.001328 -0.000383 0.000051 0.001580 0.000580 -0.000117 2C 1s 0.024235 0.014330 -0.013853 -0.014409 -0.008741 -0.003676 2C 2s 0.073831 0.042631 -0.042284 -0.041794 -0.025084 -0.011267 2C 3s -0.815653 -0.464444 0.439044 0.455341 0.268098 0.157769 2C 4s 2.139856 1.151419 -1.108523 -1.076145 -0.608908 -0.499606 2C 5s -2.713340 -2.661942 1.753170 3.886889 1.946225 0.411700 2C 1pz 0.148513 -0.062216 -0.206904 0.038407 -0.124377 -0.093327 2C 1px -0.004871 0.223265 -0.104923 0.141600 0.222809 0.103688 2C 1py 0.017735 0.172049 0.412186 -0.262191 0.006142 0.039289 2C 2pz -0.537126 0.090606 0.713881 0.084018 0.576743 0.266193 2C 2px 0.010289 -0.765143 0.369755 -0.412461 -0.690317 -0.439087 2C 2py -0.078086 -0.639274 -1.304385 0.989139 0.110891 -0.196397 2C 3pz 0.045747 -0.455682 -0.174107 0.671238 0.053406 -0.038263 2C 3px -0.014108 0.321371 -0.194845 0.321415 0.486391 0.056969 2C 3py -0.109149 -0.027474 0.729759 0.105065 0.361020 0.070625 2C 1dz2 0.001551 -0.002720 -0.013749 0.000170 -0.003516 -0.004700 2C 1dxz 0.005722 0.004477 -0.017534 0.007594 0.001997 0.005768 2C 1dyz -0.003691 -0.000567 0.004869 -0.006312 -0.005234 0.000410 2C 1dx2y2 0.001366 0.002197 0.008869 -0.013722 -0.010227 -0.001501 2C 1dxy 0.000760 0.012195 0.008484 -0.008687 0.009444 0.011262 2C 2dz2 -0.119765 -0.184508 -0.242394 0.312719 0.070413 0.035805 2C 2dxz -0.034707 -0.104778 -0.361811 0.361328 0.208702 -0.067786 2C 2dyz -0.202602 -0.126906 0.313310 -0.124121 0.010750 0.007965 2C 2dx2y2 0.060810 -0.041449 0.157988 -0.194233 -0.214493 -0.056366 2C 2dxy -0.107286 0.288118 0.303239 -0.093435 0.332660 0.102185 2C 1f0 0.017778 -0.008576 -0.024545 -0.013715 -0.029734 -0.012118 2C 1f+1 -0.004751 0.020004 0.022859 -0.018240 0.011275 0.010283 2C 1f-1 0.039904 0.026877 -0.028416 -0.013419 -0.005227 -0.019314 2C 1f+2 -0.002550 0.000164 -0.031035 0.033338 0.032054 -0.009087 2C 1f-2 0.047529 0.026224 -0.030156 -0.018976 -0.021354 -0.010327 2C 1f+3 -0.024287 -0.022308 0.002908 0.028975 0.020032 -0.014953 2C 1f-3 0.030121 0.033552 0.019024 -0.050801 -0.012602 -0.024328 3C 1s 0.025440 -0.005336 -0.016609 0.016059 -0.002770 0.000203 3C 2s 0.076816 -0.016463 -0.047880 0.048803 -0.008243 0.000640 3C 3s -0.833415 0.169511 0.503525 -0.517070 0.106370 -0.019972 3C 4s 2.040943 -0.425416 -1.124966 1.301233 -0.281519 0.081603 3C 5s -4.073395 0.439713 4.162506 -2.316697 0.939634 0.046279 3C 1pz 0.104564 0.279672 -0.283971 -0.224116 -0.240695 0.055958 3C 1px 0.081927 -0.193196 -0.038765 -0.223718 0.068207 -0.000596 3C 1py -0.095779 0.076544 -0.056282 -0.208038 -0.059047 0.007163 3C 2pz -0.451154 -0.899174 1.111839 0.701084 0.781664 -0.152416 3C 2px -0.317117 0.662436 0.262385 0.684558 -0.240155 -0.022450 3C 2py 0.492830 -0.248198 -0.134822 0.733983 0.202984 -0.071501 3C 3pz -0.247420 0.477937 0.098313 -0.527266 -0.252839 0.083156 3C 3px -0.108771 -0.313284 0.190569 -0.544017 0.267832 0.009649 3C 3py 0.259740 0.123152 -0.717097 -0.133169 -0.242108 0.032858 3C 1dz2 -0.003512 0.006937 0.008622 0.000907 -0.003317 0.001117 3C 1dxz -0.007167 -0.010962 0.011202 0.000749 0.011815 -0.001612 3C 1dyz 0.000247 -0.008032 0.009368 0.006136 0.006692 0.000600 3C 1dx2y2 -0.006244 0.002820 -0.007745 -0.020098 -0.005096 0.006242 3C 1dxy 0.006112 0.006596 0.001551 -0.004414 -0.002049 -0.005023 3C 2dz2 0.043859 0.179612 -0.075828 0.164411 -0.125688 0.056912 3C 2dxz -0.101239 -0.276590 0.211807 -0.076348 0.240878 -0.091488 3C 2dyz 0.118474 -0.236145 0.119559 0.282472 0.209800 -0.063470 3C 2dx2y2 0.291415 0.113752 -0.497877 -0.406697 -0.158038 0.002999 3C 2dxy 0.143023 -0.038287 -0.094628 0.089044 -0.022105 0.034844 3C 1f0 0.003414 0.009565 -0.006081 -0.018352 -0.009158 0.007094 3C 1f+1 0.043217 0.012995 -0.065494 -0.004852 -0.024533 0.001851 3C 1f-1 0.022101 -0.007445 -0.005852 0.030990 0.004370 0.003881 3C 1f+2 -0.060045 0.005176 0.026700 -0.048253 0.009431 -0.010741 3C 1f-2 -0.019978 -0.017797 0.019997 0.003895 0.025793 -0.016303 3C 1f+3 0.031367 -0.024650 -0.032271 -0.008566 0.006980 -0.012196 3C 1f-3 0.001626 -0.015840 0.015062 0.007619 0.010536 -0.002774 4C 1s -0.004099 -0.004056 0.006371 0.004410 0.004452 0.005634 4C 2s -0.014233 -0.014296 0.021593 0.016366 0.015800 0.017814 4C 3s 0.247182 0.284221 -0.355850 -0.359964 -0.350772 -0.240074 4C 4s -0.784882 -1.027566 1.724450 1.326028 1.496343 0.734970 4C 5s 1.323333 0.806114 -0.283697 -1.261559 -0.888749 -0.273056 4C 1pz 0.005674 -0.043044 -0.116886 0.110219 0.047502 0.013050 4C 1px -0.032018 -0.030297 -0.070129 0.102319 0.065440 -0.062071 4C 1py -0.025335 0.064277 0.151848 -0.171365 -0.078691 0.004505 4C 2pz -0.413073 -0.196976 0.339764 0.215568 0.371014 0.065105 4C 2px 0.580434 -0.035872 0.186845 -0.151762 0.009858 0.090197 4C 2py -0.027922 -0.325611 -0.088291 0.569227 0.466926 0.047188 4C 3pz 0.097004 -0.913756 0.386089 1.840541 0.852926 -0.280751 4C 3px 0.051647 -0.137849 0.331261 0.300259 -0.440773 0.804525 4C 3py 0.153037 -0.573247 0.215648 1.222728 0.162191 0.128204 4C 1dz2 0.000681 -0.004726 -0.012424 0.008762 -0.001983 0.002651 4C 1dxz 0.002064 0.007725 -0.012699 -0.001896 -0.002577 -0.006247 4C 1dyz 0.004234 0.010914 -0.005645 -0.006876 -0.000709 0.001801 4C 1dx2y2 -0.011322 -0.003770 0.022888 0.022333 0.017164 0.002689 4C 1dxy 0.009187 -0.019376 0.004022 0.001237 -0.002240 -0.007511 4C 2dz2 -0.048937 0.189705 0.051777 -0.165903 -0.227584 0.153852 4C 2dxz 0.182955 -0.008527 0.063397 -0.233985 -0.107023 -0.239091 4C 2dyz 0.055561 0.035063 -0.073257 -0.073776 -0.093293 0.039782 4C 2dx2y2 -0.071458 -0.237458 0.058302 0.344681 0.276392 0.033830 4C 2dxy 0.127937 -0.131951 -0.001515 0.145656 0.136535 -0.226626 4C 1f0 0.014412 -0.002225 -0.015869 -0.016181 -0.020116 -0.010803 4C 1f+1 0.014256 0.032517 -0.014191 -0.027952 -0.017040 -0.004458 4C 1f-1 0.004945 0.014361 -0.027003 -0.010232 -0.003521 -0.005516 4C 1f+2 -0.023853 -0.008864 0.016668 0.021844 0.025843 0.006533 4C 1f-2 0.002563 0.000153 -0.012443 0.002098 0.001773 0.011557 4C 1f+3 -0.010118 -0.002750 -0.005842 -0.004423 0.000798 0.003389 4C 1f-3 -0.005705 0.010876 -0.011762 -0.013176 -0.017294 -0.014465 5C 1s -0.004270 0.001961 0.003644 -0.008370 0.002467 -0.001587 5C 2s -0.015212 0.006519 0.014687 -0.027998 0.007627 -0.004661 5C 3s 0.344219 -0.113506 -0.433133 0.454905 -0.063724 0.027310 5C 4s -1.150721 0.575188 1.907612 -1.982638 -0.148266 0.062323 5C 5s 0.976631 -0.160469 -1.488627 0.538226 -0.206417 0.037780 5C 1pz 0.067312 0.018883 -0.168837 -0.021474 -0.152388 0.022128 5C 1px 0.065985 0.004543 -0.056176 -0.032492 -0.029961 -0.035289 5C 1py 0.101374 0.018609 -0.140253 -0.054077 -0.113189 0.001500 5C 2pz -0.166079 -0.012457 0.674057 -0.119772 0.226654 -0.001710 5C 2px -1.013238 0.085139 0.430148 -0.111398 0.020432 0.033829 5C 2py 0.093898 -0.080560 -0.376216 0.311901 0.199783 -0.032184 5C 3pz -0.490280 -0.128807 0.908880 -0.369158 0.443480 -0.149737 5C 3px -0.596213 -0.101743 0.968945 0.201381 -0.101661 0.434989 5C 3py 1.223329 -0.034474 -1.655960 0.859157 -0.719838 0.042518 5C 1dz2 0.009487 -0.010626 -0.022554 0.006659 0.002819 -0.004297 5C 1dxz 0.010997 0.011773 -0.016091 0.021334 -0.001182 0.002133 5C 1dyz -0.009545 0.000824 0.004533 -0.000447 -0.001152 -0.000425 5C 1dx2y2 -0.001838 0.010749 0.003980 -0.020727 -0.004110 -0.000828 5C 1dxy 0.007604 0.011851 0.006807 -0.005770 -0.006275 0.010175 5C 2dz2 0.214904 -0.033976 -0.197557 0.104169 0.004717 0.006998 5C 2dxz 0.162200 0.041955 -0.343724 0.012991 -0.037707 -0.056520 5C 2dyz -0.088410 0.098015 0.010556 -0.085601 -0.067817 -0.073591 5C 2dx2y2 -0.395707 0.066068 0.473611 -0.084638 0.078375 -0.079736 5C 2dxy -0.026031 -0.172403 0.223534 0.055472 0.007747 0.221565 5C 1f0 -0.008744 -0.002186 -0.001037 -0.009112 -0.003612 0.002009 5C 1f+1 0.021687 0.002621 -0.015841 0.013553 -0.003606 0.002303 5C 1f-1 -0.002431 0.003165 0.002929 0.002282 0.001680 0.004098 5C 1f+2 0.006184 0.004842 0.000927 -0.021535 0.000781 0.004153 5C 1f-2 -0.002218 0.002779 0.023803 -0.025968 0.003341 -0.006826 5C 1f+3 0.034922 -0.024082 -0.031215 0.020866 0.010105 -0.003850 5C 1f-3 -0.021516 -0.004572 0.038338 -0.022249 0.004606 0.002509 6C 1s -0.003723 -0.001444 -0.003461 0.008165 -0.002982 -0.003061 6C 2s -0.013413 -0.004925 -0.014129 0.027406 -0.009267 -0.009799 6C 3s 0.314567 0.100885 0.431275 -0.453171 0.079455 0.131217 6C 4s -1.057524 -0.559916 -1.908763 1.985162 0.112929 -0.452014 6C 5s 0.913496 0.025664 1.502681 -0.546802 0.305674 0.145491 6C 1pz -0.070488 0.025196 -0.173288 -0.021389 -0.154680 -0.000211 6C 1px -0.064260 0.006314 -0.054431 -0.028066 -0.025389 0.042971 6C 1py -0.103938 0.021999 -0.142826 -0.051311 -0.112470 0.020178 6C 2pz 0.154955 -0.015312 0.701355 -0.148470 0.223980 0.040348 6C 2px 0.996534 0.049131 0.372978 -0.052333 0.058514 0.005923 6C 2py -0.061107 -0.085428 -0.387779 0.329019 0.201076 -0.111460 6C 3pz 0.472552 -0.042262 0.921468 -0.371196 0.414503 0.143384 6C 3px 0.576192 -0.045498 0.959995 0.150721 -0.177331 -0.411741 6C 3py -1.187082 -0.172920 -1.683077 0.888353 -0.670830 -0.098711 6C 1dz2 0.008830 0.010703 0.023034 -0.007302 -0.002897 -0.001121 6C 1dxz 0.010614 -0.011926 0.015458 -0.021084 0.002581 0.005925 6C 1dyz -0.009505 -0.000679 -0.004651 0.000316 0.000386 -0.000726 6C 1dx2y2 -0.001672 -0.010436 -0.004037 0.020178 0.003791 -0.005012 6C 1dxy 0.007561 -0.012051 -0.007121 0.007071 0.007928 0.007404 6C 2dz2 0.206830 0.035656 0.196557 -0.091779 -0.000058 0.040456 6C 2dxz 0.146474 -0.025660 0.354676 -0.044469 0.022323 -0.028699 6C 2dyz -0.088284 -0.084126 0.003354 0.055571 0.043038 -0.101135 6C 2dx2y2 -0.384342 -0.064917 -0.462861 0.057634 -0.095680 -0.121683 6C 2dxy -0.015532 0.151666 -0.260359 0.015418 0.042753 0.203325 6C 1f0 0.009069 -0.002015 -0.001511 -0.008526 -0.003280 -0.001565 6C 1f+1 -0.020975 0.003427 -0.015081 0.012550 -0.004466 -0.005178 6C 1f-1 0.002506 0.002870 0.002403 0.002147 0.000971 -0.004534 6C 1f+2 -0.006324 0.005413 0.001135 -0.022016 -0.000410 -0.001831 6C 1f-2 0.000851 0.003101 0.025369 -0.026533 0.003904 0.011965 6C 1f+3 -0.033507 -0.023623 -0.031329 0.020535 0.009648 -0.003648 6C 1f-3 0.019436 -0.004898 0.037938 -0.022978 0.005093 0.003426 7C 1s -0.003810 0.003680 -0.006857 -0.003738 -0.003418 0.006673 7C 2s -0.013297 0.013147 -0.023154 -0.014180 -0.012578 0.021723 7C 3s 0.234282 -0.275309 0.380281 0.325424 0.312885 -0.340976 7C 4s -0.759109 1.024943 -1.805709 -1.211069 -1.389080 1.131087 7C 5s 1.272886 -0.658688 0.326820 1.179636 0.824243 -0.575309 7C 1pz -0.002620 -0.033484 -0.112297 0.106508 0.045222 -0.052765 7C 1px 0.034340 -0.026553 -0.074523 0.113630 0.079252 0.024120 7C 1py 0.021618 0.047238 0.148089 -0.171731 -0.079039 0.051752 7C 2pz 0.409224 -0.208185 0.351522 0.199719 0.374115 -0.140633 7C 2px -0.587987 -0.034344 0.173803 -0.158974 -0.031878 -0.052634 7C 2py 0.028457 -0.290846 -0.078950 0.558266 0.459548 -0.239047 7C 3pz -0.132369 -1.040631 0.382042 1.860442 1.008130 -0.142948 7C 3px -0.050065 -0.141359 0.388984 0.186500 -0.562089 -0.732881 7C 3py -0.176799 -0.685140 0.228234 1.187991 0.186780 -0.317135 7C 1dz2 0.000435 0.003907 0.011847 -0.007823 0.002160 0.004027 7C 1dxz 0.001926 -0.007900 0.013542 0.000434 0.001070 -0.006263 7C 1dyz 0.004271 -0.010230 0.005896 0.006527 0.001048 0.001116 7C 1dx2y2 -0.011154 0.003382 -0.022861 -0.021998 -0.017268 0.007754 7C 1dxy 0.009228 0.019091 -0.004175 -0.001884 0.001052 -0.007423 7C 2dz2 -0.049902 -0.196449 -0.069856 0.190987 0.259463 0.074500 7C 2dxz 0.185052 0.005002 -0.027695 0.183841 0.074117 -0.296282 7C 2dyz 0.056962 -0.030876 0.070850 0.079473 0.102098 0.014096 7C 2dx2y2 -0.070490 0.244326 -0.064989 -0.333496 -0.282381 0.141620 7C 2dxy 0.129533 0.142455 0.026589 -0.189339 -0.181963 -0.166686 7C 1f0 -0.013878 -0.002349 -0.016213 -0.014624 -0.018621 0.015585 7C 1f+1 -0.013494 0.031544 -0.015684 -0.026600 -0.017049 0.011225 7C 1f-1 -0.004145 0.014497 -0.027861 -0.008587 -0.002221 0.006101 7C 1f+2 0.023021 -0.008768 0.017395 0.020640 0.025408 -0.013692 7C 1f-2 -0.002468 0.000910 -0.011647 -0.000366 -0.000472 -0.011947 7C 1f+3 0.010430 -0.002676 -0.004558 -0.006199 -0.000190 -0.003870 7C 1f-3 0.005688 0.010714 -0.012920 -0.011597 -0.014139 0.019975 8C 1s 0.023876 0.005168 0.017073 -0.016345 0.003099 0.002875 8C 2s 0.072089 0.016039 0.049337 -0.049660 0.009154 0.008526 8C 3s -0.780476 -0.161782 -0.517863 0.524930 -0.119758 -0.101194 8C 4s 1.903707 0.390063 1.155024 -1.315500 0.329385 0.275672 8C 5s -3.849966 -0.510375 -4.229443 2.390517 -0.953580 -0.324781 8C 1pz -0.101958 0.281109 -0.272102 -0.230118 -0.247353 0.008734 8C 1px -0.080737 -0.197929 -0.060973 -0.211165 0.071969 0.018484 8C 1py 0.083989 0.069651 -0.057128 -0.208061 -0.054422 0.040666 8C 2pz 0.438507 -0.898675 1.079687 0.710569 0.795553 -0.038608 8C 2px 0.312352 0.675457 0.330124 0.656270 -0.246310 -0.015659 8C 2py -0.448917 -0.231339 -0.137974 0.744323 0.192550 -0.120140 8C 3pz 0.233308 0.487612 0.120347 -0.543356 -0.257408 0.055697 8C 3px 0.099544 -0.312818 0.166710 -0.537876 0.266913 0.035329 8C 3py -0.253529 0.100472 -0.720753 -0.128323 -0.235210 0.009941 8C 1dz2 -0.003661 -0.006549 -0.009665 -0.000772 0.002641 0.000244 8C 1dxz -0.006801 0.011110 -0.009980 -0.000413 -0.012100 0.000222 8C 1dyz -0.000090 0.008005 -0.009332 -0.005581 -0.006328 0.002765 8C 1dx2y2 -0.005989 -0.003140 0.007842 0.020855 0.005614 0.002262 8C 1dxy 0.005874 -0.006480 -0.000598 0.003018 0.001173 -0.006158 8C 2dz2 0.038471 -0.180627 0.048583 -0.148723 0.133675 0.063563 8C 2dxz -0.094390 0.284434 -0.178978 0.064348 -0.256925 -0.072894 8C 2dyz 0.102845 0.234622 -0.109663 -0.293566 -0.213498 0.027436 8C 2dx2y2 0.280353 -0.115407 0.514262 0.387019 0.156217 -0.055645 8C 2dxy 0.137182 0.027099 0.097546 -0.072315 0.036739 0.056317 8C 1f0 -0.005233 0.009211 -0.008643 -0.018937 -0.009921 -0.002164 8C 1f+1 -0.039474 0.013388 -0.064351 -0.004261 -0.024799 -0.000069 8C 1f-1 -0.020421 -0.007221 -0.005986 0.030868 0.003149 -0.010089 8C 1f+2 0.056716 0.003540 0.027473 -0.046570 0.012459 0.018594 8C 1f-2 0.020441 -0.017978 0.019955 0.004466 0.028154 0.012005 8C 1f+3 -0.028677 -0.024187 -0.035440 -0.005904 0.008440 0.009725 8C 1f-3 -0.001224 -0.016320 0.013428 0.008035 0.011502 0.000422 9C 1s 0.022787 -0.013909 0.014363 0.013409 0.008414 -0.006566 9C 2s 0.069384 -0.041440 0.043856 0.038758 0.024062 -0.019524 9C 3s -0.766015 0.448474 -0.458819 -0.418413 -0.250506 0.245850 9C 4s 2.007642 -1.096138 1.164111 0.973169 0.543395 -0.684452 9C 5s -2.518516 2.695070 -1.820829 -3.750204 -2.016584 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-0.000495 -0.001888 0.001169 -0.000150 0.002270 33O 1f+3 0.002765 -0.001217 0.003432 0.002045 0.001738 -0.000380 33O 1f-3 -0.000816 -0.001616 0.000255 0.001327 -0.000092 -0.000238 34O 1s -0.000662 -0.000320 0.000484 0.000574 -0.000791 -0.001499 34O 2s 0.001559 -0.000642 0.002750 0.002607 -0.001909 -0.002915 34O 3s -0.076930 -0.006864 -0.051791 -0.013126 -0.001977 -0.016593 34O 4s 0.332844 0.044971 0.201868 0.078784 0.079601 0.186960 34O 5s 1.500887 0.330018 1.444078 -1.005650 0.018413 -0.169807 34O 1pz -0.006668 -0.025542 0.021258 -0.005628 0.035643 0.031216 34O 1px 0.018459 -0.006282 -0.005462 0.009554 0.002263 0.017473 34O 1py -0.013002 0.012431 0.001978 -0.018463 0.006019 0.004293 34O 2pz -0.002755 -0.011844 0.043715 -0.022895 0.005873 0.010508 34O 2px 0.289078 0.072296 0.244493 -0.131872 0.067604 0.121371 34O 2py -0.092247 -0.011918 -0.122067 0.048253 -0.034015 -0.023176 34O 3pz -0.099056 0.019203 -0.228057 0.199928 -0.180248 -0.172829 34O 3px 0.830972 0.161852 0.743811 -0.539523 -0.270499 -0.180584 34O 3py -0.115979 0.103539 -0.074295 -0.050739 0.198988 0.297920 34O 1dz2 0.002937 0.000736 0.002750 -0.001465 -0.000360 0.000744 34O 1dxz -0.002745 0.001077 -0.001361 0.000398 0.001622 0.000205 34O 1dyz 0.002022 -0.001035 0.000049 0.000683 -0.000460 -0.000250 34O 1dx2y2 -0.002088 -0.001257 -0.000830 0.003578 0.001300 -0.001764 34O 1dxy 0.006110 -0.000089 0.005819 0.000081 -0.000535 -0.002395 34O 2dz2 -0.126590 -0.038528 -0.138091 -0.103538 -0.000747 0.069534 34O 2dxz -0.014042 0.084942 -0.052356 0.023027 -0.003469 0.024246 34O 2dyz 0.037563 -0.028372 0.075431 -0.063842 0.018908 -0.016745 34O 2dx2y2 0.074982 0.021664 -0.004390 -0.117241 -0.008949 0.040461 34O 2dxy -0.108194 0.099140 0.002213 0.009311 -0.013137 -0.058064 34O 1f0 0.002744 0.000062 0.003071 -0.001408 0.000302 0.000696 34O 1f+1 -0.005906 -0.003393 -0.003757 0.003399 0.000187 -0.000746 34O 1f-1 0.001597 0.003173 0.000741 -0.000127 -0.000010 0.001392 34O 1f+2 -0.001982 0.000330 -0.002425 0.002538 -0.001926 -0.000296 34O 1f-2 0.001804 0.000102 0.000401 0.002364 0.000282 -0.000907 34O 1f+3 -0.006176 -0.000203 -0.004652 0.005169 0.001199 -0.000633 34O 1f-3 0.006444 -0.001398 0.004866 -0.000281 0.002460 0.000780 35O 1s -0.000454 0.000754 0.001385 -0.001958 -0.002721 -0.001773 35O 2s -0.002402 0.001240 0.002517 -0.005009 -0.005752 -0.004004 35O 3s 0.027423 0.023560 0.004657 -0.006284 -0.024242 0.006125 35O 4s -0.100393 -0.162039 -0.161380 0.144931 0.269562 0.097013 35O 5s -0.397183 -0.822086 1.011811 1.015877 0.577912 -0.615401 35O 1pz -0.007895 0.017708 -0.021253 -0.008871 0.005020 0.022882 35O 1px 0.000065 -0.000118 -0.018898 0.002772 -0.002565 0.029573 35O 1py -0.028686 0.014244 -0.008146 0.004491 0.039505 0.002149 35O 2pz 0.000931 -0.050223 0.003794 0.090787 0.062803 -0.012370 35O 2px -0.055656 -0.166802 0.050969 0.182205 0.181068 0.027060 35O 2py -0.030370 -0.088966 0.060796 0.117621 0.120599 -0.007200 35O 3pz 0.025335 0.171732 0.091324 -0.243626 -0.262036 -0.413295 35O 3px -0.258341 -0.252205 0.693425 0.298071 0.332483 -0.572419 35O 3py 0.068177 -0.040157 0.316509 -0.132987 -0.193851 -0.460780 35O 1dz2 -0.001475 -0.000352 0.002200 -0.000148 0.001481 0.000658 35O 1dxz 0.000189 0.001523 0.000282 -0.002651 -0.001188 0.002410 35O 1dyz -0.000550 -0.000308 0.000433 -0.000896 -0.000448 0.001240 35O 1dx2y2 0.003479 0.001609 0.000834 -0.001530 -0.001916 -0.001691 35O 1dxy 0.000381 0.000652 -0.004364 -0.001066 -0.002083 0.001246 35O 2dz2 0.031889 -0.094298 -0.149435 0.050508 -0.048008 0.048943 35O 2dxz -0.005996 0.047728 -0.042476 0.069729 0.063332 0.021438 35O 2dyz -0.048180 0.087915 -0.024729 -0.104764 0.009439 0.075228 35O 2dx2y2 0.021575 -0.003237 0.004976 0.082000 0.045996 -0.060290 35O 2dxy -0.053659 -0.108957 -0.050135 0.002225 0.014691 -0.020959 35O 1f0 0.000618 -0.001261 0.001413 -0.002245 -0.000725 0.000004 35O 1f+1 0.000380 0.000096 -0.003696 -0.002266 -0.002333 0.003414 35O 1f-1 0.001222 0.000660 -0.002397 -0.000057 -0.001128 -0.000296 35O 1f+2 -0.000679 -0.002064 -0.003428 0.000338 -0.000667 -0.000862 35O 1f-2 -0.000768 -0.001069 0.000278 0.001421 0.000660 0.000618 35O 1f+3 -0.001479 0.001728 -0.000783 -0.004398 -0.002443 0.002864 35O 1f-3 0.001748 0.004465 -0.005595 -0.001041 -0.002316 0.002692 312 313 314 315 316 317 1.56195 1.57324 1.57426 1.57539 1.57691 1.58112 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.001815 -0.002609 -0.000631 0.001039 0.001040 -0.001873 0Cu 2s -0.002383 0.005710 0.000936 -0.001233 -0.002408 0.005010 0Cu 3s 0.020434 -0.025517 -0.006923 0.011925 0.009960 -0.016837 0Cu 4s -0.007899 -0.017387 0.001647 -0.006152 0.008738 -0.027814 0Cu 5s 0.020997 0.049181 -0.054366 0.059815 -0.032024 0.338352 0Cu 6s 0.006229 -0.156611 -0.004637 0.015675 0.169998 0.296673 0Cu 1pz -0.002463 0.015157 0.014183 0.010729 0.000432 -0.021517 0Cu 1px -0.007287 0.001632 0.006403 -0.001593 0.005354 0.000844 0Cu 1py -0.003970 0.014865 -0.005520 0.007862 -0.020906 -0.003671 0Cu 2pz 0.010115 -0.053720 -0.050004 -0.038917 -0.002133 0.076777 0Cu 2px 0.024010 -0.005860 -0.022464 0.003917 -0.018885 -0.001354 0Cu 2py 0.010237 -0.054806 0.020653 -0.028077 0.074713 0.013385 0Cu 3pz -0.025275 0.063374 0.056230 0.053914 0.007648 -0.094501 0Cu 3px -0.011107 0.006440 0.023731 0.012458 0.021535 -0.011681 0Cu 3py 0.029971 0.081848 -0.035197 0.036121 -0.091961 -0.019406 0Cu 1dz2 -0.010927 0.017555 -0.005819 -0.005905 0.001416 -0.000876 0Cu 1dxz -0.008236 0.014021 0.018360 -0.004613 0.000322 -0.001325 0Cu 1dyz -0.011564 -0.011584 0.005933 -0.022338 -0.044456 -0.007374 0Cu 1dx2y2 0.002049 -0.017565 -0.001420 -0.002815 0.014522 0.003141 0Cu 1dxy 0.027004 -0.040670 -0.002242 0.023236 0.004610 0.001705 0Cu 2dz2 -0.005415 0.011662 0.001160 -0.000539 -0.001672 -0.006126 0Cu 2dxz -0.004421 0.009915 0.003392 -0.005305 -0.001831 0.000077 0Cu 2dyz -0.001413 -0.006612 0.001376 -0.006595 -0.021957 -0.002475 0Cu 2dx2y2 0.004837 -0.014076 -0.004001 0.001856 0.007649 0.008745 0Cu 2dxy 0.005707 -0.013159 0.001204 0.002496 0.002199 0.001113 0Cu 3dz2 0.053573 -0.099146 0.011004 0.017611 0.042861 0.059560 0Cu 3dxz 0.049530 -0.090653 -0.065783 0.040496 0.013013 0.007001 0Cu 3dyz 0.023212 0.107166 -0.012217 0.085707 0.314877 0.041343 0Cu 3dx2y2 -0.043124 0.147982 0.025540 -0.002502 -0.067469 -0.084125 0Cu 3dxy -0.082555 0.184330 0.004024 -0.074367 0.005910 -0.018131 0Cu 4pz 0.132122 0.077787 0.003292 -0.057088 -0.043804 -0.038675 0Cu 4px -0.126362 0.126467 0.056790 -0.182213 -0.016658 0.081913 0Cu 4py -0.867152 0.002114 0.122429 -0.186526 -0.167269 0.050378 0Cu 4dz2 0.182531 0.144594 0.042420 0.182412 0.223382 0.304427 0Cu 4dxz 0.133563 0.427463 -0.150094 0.073694 -0.319144 0.277801 0Cu 4dyz 0.353841 0.339801 -0.171823 0.519741 0.723491 0.115902 0Cu 4dx2y2 -0.112185 -0.247501 0.002837 -0.010556 0.379252 -0.434117 0Cu 4dxy -0.618719 0.274410 -0.020505 -0.277061 -0.040555 -0.122197 0Cu 1f0 0.003375 0.001664 -0.003378 0.001114 -0.001315 0.001392 0Cu 1f+1 0.000151 -0.000925 -0.001682 -0.000106 -0.001856 0.000902 0Cu 1f-1 0.001883 0.004804 0.000939 0.004811 -0.001224 -0.003698 0Cu 1f+2 0.001150 0.000220 -0.002530 -0.001478 -0.001065 0.003014 0Cu 1f-2 0.002699 0.001042 -0.001267 0.001314 -0.004095 -0.000964 0Cu 1f+3 -0.003307 0.000605 0.001708 0.000723 0.001152 -0.000947 0Cu 1f-3 0.000887 0.000049 -0.000361 -0.001148 0.002469 0.001054 1Cu 1s 0.002005 0.002629 0.000162 0.000777 -0.001283 0.001954 1Cu 2s -0.002741 -0.005703 -0.000746 -0.000673 0.002607 -0.005280 1Cu 3s 0.022387 0.025806 0.000933 0.009330 -0.012889 0.017479 1Cu 4s -0.007041 0.016979 0.006176 -0.007630 -0.006004 0.030308 1Cu 5s 0.007856 -0.042067 -0.063139 0.059831 0.006509 -0.381276 1Cu 6s 0.001376 0.148187 0.046024 -0.028896 -0.169925 -0.300692 1Cu 1pz 0.002818 0.018883 -0.010263 -0.008691 0.002425 -0.021464 1Cu 1px 0.007863 0.003236 -0.006205 0.003690 0.004506 0.001438 1Cu 1py 0.004584 0.013088 0.009997 -0.013800 -0.017676 -0.003303 1Cu 2pz -0.011466 -0.066954 0.036202 0.031556 -0.009360 0.076445 1Cu 2px -0.026006 -0.011569 0.021767 -0.011352 -0.016272 -0.003329 1Cu 2py -0.012374 -0.048049 -0.037241 0.049321 0.063172 0.012226 1Cu 3pz 0.027717 0.079324 -0.040709 -0.044082 0.017517 -0.092623 1Cu 3px 0.013020 0.013384 -0.023324 -0.003626 0.022276 -0.010659 1Cu 3py -0.027792 0.069441 0.060408 -0.062472 -0.077373 -0.019536 1Cu 1dz2 -0.010547 -0.015260 -0.011198 -0.005857 -0.000485 -0.000374 1Cu 1dxz -0.009012 -0.019180 0.014282 -0.003892 0.001457 0.000434 1Cu 1dyz -0.012621 0.009058 0.005387 -0.011308 0.049083 0.004448 1Cu 1dx2y2 0.002570 0.016685 0.004612 -0.006084 -0.013155 -0.003308 1Cu 1dxy 0.027438 0.038025 0.009746 0.021803 -0.009229 -0.001734 1Cu 2dz2 -0.005594 -0.011539 -0.002694 -0.000081 0.001500 0.005599 1Cu 2dxz -0.004680 -0.010439 0.000447 -0.004365 0.003144 -0.000443 1Cu 2dyz -0.001866 0.006045 0.001470 -0.001268 0.022663 0.001822 1Cu 2dx2y2 0.005523 0.014333 0.000817 0.000160 -0.007927 -0.008681 1Cu 2dxy 0.005540 0.012019 0.005306 0.001722 -0.002595 -0.001212 1Cu 3dz2 0.054604 0.090418 0.045629 0.006559 -0.043907 -0.056770 1Cu 3dxz 0.051327 0.105673 -0.038036 0.031985 -0.024523 -0.005370 1Cu 3dyz 0.028746 -0.102176 -0.017679 0.009135 -0.325735 -0.034638 1Cu 3dx2y2 -0.048034 -0.146157 -0.023472 0.012191 0.066018 0.086528 1Cu 3dxy -0.081586 -0.172886 -0.049756 -0.072330 0.009743 0.018879 1Cu 4pz -0.144468 0.054170 0.028506 0.057269 -0.043899 -0.059486 1Cu 4px 0.131129 0.123788 -0.016268 0.178852 -0.055505 0.093151 1Cu 4py 0.872054 0.043035 -0.117355 0.139956 -0.199085 0.077849 1Cu 4dz2 0.164025 -0.151398 0.049881 0.139876 -0.259028 -0.285262 1Cu 4dxz 0.133890 -0.354161 -0.287650 0.119943 0.273951 -0.285609 1Cu 4dyz 0.372706 -0.249738 -0.206072 0.329350 -0.844180 -0.028915 1Cu 4dx2y2 -0.076209 0.265084 0.055935 -0.106127 -0.351334 0.483089 1Cu 4dxy -0.616217 -0.222699 -0.071922 -0.258990 0.096044 0.144601 1Cu 1f0 -0.003485 0.000665 0.003825 -0.001703 -0.000781 0.001256 1Cu 1f+1 -0.000201 -0.001388 0.001485 -0.000412 -0.001831 0.000872 1Cu 1f-1 -0.001713 0.005056 0.000318 -0.004903 -0.000040 -0.003685 1Cu 1f+2 -0.001239 -0.000625 0.002677 0.000888 -0.001174 0.002915 1Cu 1f-2 -0.002610 0.000649 0.001757 -0.002375 -0.003694 -0.001044 1Cu 1f+3 0.003337 0.001125 -0.001598 -0.000285 0.001234 -0.000822 1Cu 1f-3 -0.000908 -0.000117 0.000180 0.001697 0.002167 0.000981 2C 1s -0.003948 -0.007817 -0.000506 0.000883 0.010412 0.005645 2C 2s -0.011392 -0.021779 -0.001284 0.002667 0.030570 0.015135 2C 3s 0.151842 0.271031 0.007473 -0.016164 -0.345345 -0.216687 2C 4s -0.469722 -0.703345 0.035011 -0.053844 0.843919 0.592103 2C 5s 0.727591 1.499214 0.387776 -0.631795 -1.523812 -1.883784 2C 1pz -0.043342 -0.031096 -0.217333 -0.004414 0.118248 0.137922 2C 1px 0.033305 -0.349671 0.489117 -0.028017 0.034722 -0.130690 2C 1py -0.021974 -0.130749 0.169587 0.034355 0.008915 0.144990 2C 2pz 0.127507 0.241539 0.784156 -0.012949 -0.553051 -0.576322 2C 2px -0.056335 1.211618 -1.680156 0.062854 -0.003709 0.483974 2C 2py 0.079050 0.579775 -0.526878 -0.171603 -0.105378 -0.570253 2C 3pz 0.047238 0.195649 -0.289727 -0.180494 -0.007683 -0.232476 2C 3px 0.059577 -0.492625 0.841430 -0.000283 0.172189 -0.222077 2C 3py 0.012246 0.106510 0.392955 -0.058816 -0.319285 -0.078992 2C 1dz2 0.002973 0.002746 -0.006655 -0.005459 0.012900 -0.001438 2C 1dxz -0.009464 -0.006617 0.008401 -0.000650 -0.009461 -0.012744 2C 1dyz -0.001222 0.006708 -0.008882 0.002675 -0.004406 -0.000193 2C 1dx2y2 -0.002536 0.006245 -0.013469 0.001984 -0.001170 0.002766 2C 1dxy -0.002069 -0.013316 0.035149 0.000847 -0.006354 -0.003659 2C 2dz2 0.026009 0.169857 -0.054397 -0.024036 -0.188121 -0.293110 2C 2dxz 0.096481 0.061137 0.081778 -0.067488 0.100249 -0.141442 2C 2dyz 0.014360 0.394686 -0.135697 0.024024 -0.244005 -0.102288 2C 2dx2y2 -0.054510 0.060926 -0.282915 0.037442 0.062158 0.199964 2C 2dxy 0.118653 -0.254632 0.614296 0.012099 0.081656 -0.026047 2C 1f0 -0.016264 0.011364 -0.043997 -0.001382 0.000832 0.020451 2C 1f+1 0.003200 -0.018329 0.034414 0.002466 0.002451 0.001455 2C 1f-1 -0.007373 -0.038470 0.012588 0.000248 0.032288 0.028117 2C 1f+2 0.017388 -0.000162 0.024057 -0.003345 -0.000540 -0.020263 2C 1f-2 -0.017161 -0.037636 -0.003101 -0.004004 0.029474 0.025367 2C 1f+3 0.011495 0.033349 -0.014266 -0.000437 -0.013839 -0.017004 2C 1f-3 0.002023 -0.014923 -0.005717 0.010779 0.026542 0.038360 3C 1s -0.005960 -0.011581 -0.002213 -0.007611 -0.003632 0.003448 3C 2s -0.017234 -0.034765 -0.006844 -0.022321 -0.009047 0.010463 3C 3s 0.230404 0.404182 0.064402 0.285063 0.129432 -0.124458 3C 4s -0.682306 -1.064866 -0.162037 -0.765578 -0.368607 0.341901 3C 5s 1.724326 2.371161 -0.035464 2.237475 0.857554 0.039285 3C 1pz -0.167631 0.076969 0.036604 0.200425 -0.071185 -0.015104 3C 1px 0.190141 -0.173163 -0.041514 -0.496146 0.249891 -0.128298 3C 1py 0.059639 0.080911 0.008822 0.036661 0.190890 -0.131633 3C 2pz 0.587723 -0.219029 -0.098563 -0.632793 0.364238 0.025498 3C 2px -0.731809 0.505724 0.072872 1.696880 -0.874636 0.449401 3C 2py -0.215818 -0.285425 -0.054687 -0.135048 -0.758164 0.419270 3C 3pz -0.029986 0.541968 0.030023 0.680055 0.031429 -0.100271 3C 3px 0.334976 -0.114823 -0.032814 -0.685084 0.392951 -0.185129 3C 3py -0.201376 -0.159165 0.091847 -0.329136 0.082136 -0.268038 3C 1dz2 -0.010480 0.007934 0.001752 0.021221 -0.014036 0.005432 3C 1dxz 0.015821 -0.001324 -0.000345 -0.025005 0.007714 -0.000604 3C 1dyz 0.007211 -0.001147 0.002137 -0.009349 0.001997 0.003603 3C 1dx2y2 0.011479 0.005674 0.003873 -0.008129 0.014301 -0.008227 3C 1dxy -0.009547 -0.008386 -0.007892 -0.000887 -0.010109 0.004517 3C 2dz2 -0.167579 0.171622 0.055790 0.391231 -0.181118 0.061370 3C 2dxz 0.227578 -0.170506 -0.068308 -0.444758 0.201793 -0.088338 3C 2dyz 0.001144 -0.196470 -0.074973 -0.221710 -0.273780 0.201003 3C 2dx2y2 -0.068044 -0.145311 -0.022546 -0.290171 -0.016941 -0.088789 3C 2dxy 0.030333 -0.002434 0.035880 -0.062256 -0.014509 0.009072 3C 1f0 0.030393 0.006298 -0.001979 -0.007036 0.028748 -0.018751 3C 1f+1 -0.036456 -0.018514 0.000789 -0.003087 -0.022795 0.008951 3C 1f-1 -0.005446 -0.002247 -0.001129 -0.001642 -0.015963 0.002516 3C 1f+2 0.017149 0.025472 0.000157 0.021582 0.031658 -0.019211 3C 1f-2 0.003207 0.003449 -0.000843 -0.004739 -0.003647 0.002981 3C 1f+3 -0.003066 -0.042369 -0.004208 -0.071503 -0.002386 -0.006553 3C 1f-3 0.014392 -0.012743 -0.006335 -0.015970 0.002111 0.002617 4C 1s 0.004783 0.012173 0.000912 0.000179 -0.010643 -0.013034 4C 2s 0.015865 0.039686 0.003047 0.000470 -0.034729 -0.041780 4C 3s -0.239933 -0.641663 -0.065150 0.020414 0.536937 0.574989 4C 4s 0.801597 2.256853 0.271413 -0.082699 -1.877099 -1.591016 4C 5s -0.650346 -1.083291 0.159289 -0.455965 0.628037 1.051574 4C 1pz -0.021275 -0.034314 0.023560 -0.021665 -0.129913 0.006395 4C 1px 0.053043 0.025067 0.029991 0.013957 0.028747 0.054871 4C 1py 0.032547 0.033016 -0.035273 0.010613 0.191195 -0.034510 4C 2pz 0.244779 0.751067 0.200642 0.083414 -0.411204 -0.581102 4C 2px -0.243933 0.252395 -0.436292 -0.373160 0.024633 -0.175013 4C 2py 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0.006964 0.004788 0.016303 0.015931 4C 1f-1 0.005670 0.001817 -0.000510 0.007148 -0.000276 -0.021332 4C 1f+2 0.014816 0.015333 0.016187 0.006449 -0.029866 -0.024256 4C 1f-2 -0.004953 0.004018 0.012126 -0.009526 -0.003417 -0.006603 4C 1f+3 0.003176 0.006555 0.020739 -0.000464 -0.009099 0.012491 4C 1f-3 0.001263 -0.030773 0.004686 0.010845 0.026436 0.027560 5C 1s 0.007883 0.011433 -0.000744 0.009938 0.011025 -0.006076 5C 2s 0.025987 0.036636 -0.002513 0.032408 0.035745 -0.018750 5C 3s -0.405120 -0.449463 0.063218 -0.516244 -0.525070 0.193788 5C 4s 1.367771 1.172426 -0.279910 1.747110 1.818058 -0.414862 5C 5s -0.491435 -0.601961 -0.283396 -0.329766 -0.609808 0.031128 5C 1pz 0.068830 -0.222986 -0.035359 -0.028057 0.176880 0.067747 5C 1px -0.065848 -0.098661 -0.018393 -0.050077 -0.071383 0.032836 5C 1py 0.000084 -0.164547 -0.016515 -0.057395 0.095535 0.038810 5C 2pz -0.009072 0.464313 0.113137 0.096671 0.136413 -0.147042 5C 2px 0.477361 0.194960 -0.258552 0.768578 0.177537 -0.158154 5C 2py -0.188286 0.049082 -0.000954 -0.155728 -0.772601 0.109758 5C 3pz 0.186331 0.112348 -0.232402 0.408077 -0.288431 0.581961 5C 3px 1.064251 0.698701 -0.263277 0.912882 0.722084 -0.207685 5C 3py -0.537186 -1.165242 0.264944 -1.149087 0.379888 -0.350853 5C 1dz2 -0.000326 -0.004327 0.004013 -0.012736 0.001804 -0.006406 5C 1dxz -0.016355 -0.000034 -0.004545 0.003174 -0.015821 -0.001096 5C 1dyz -0.000604 -0.003862 0.000786 0.002053 -0.004070 0.005143 5C 1dx2y2 -0.002892 0.008247 0.001699 0.006461 0.004291 -0.002681 5C 1dxy 0.002439 0.000996 -0.004484 -0.002868 -0.000874 -0.000106 5C 2dz2 0.017156 0.005145 0.109454 -0.241873 -0.009483 -0.067912 5C 2dxz -0.290172 -0.145991 -0.058765 -0.056525 -0.350416 0.084948 5C 2dyz -0.146601 -0.137987 -0.066286 0.062914 -0.093267 0.030422 5C 2dx2y2 0.016644 0.052565 -0.169487 0.408959 0.069046 -0.018009 5C 2dxy 0.255193 0.274032 0.174408 -0.089858 0.541509 -0.103088 5C 1f0 0.000062 -0.011368 0.001882 0.002496 -0.014412 -0.004888 5C 1f+1 -0.017266 -0.011887 0.002705 -0.028027 -0.018372 0.024127 5C 1f-1 0.007476 0.007606 -0.004257 -0.003120 -0.000137 0.003920 5C 1f+2 0.000522 0.009495 0.001909 -0.019672 -0.000077 0.004546 5C 1f-2 -0.004695 0.009979 0.008237 0.011260 0.015934 -0.008156 5C 1f+3 -0.014708 -0.017324 0.011116 -0.038566 0.000579 -0.013980 5C 1f-3 0.031728 0.009318 -0.003971 0.014080 0.042419 -0.007700 6C 1s 0.008118 -0.010192 -0.004337 0.005037 -0.014027 0.007541 6C 2s 0.026895 -0.032638 -0.014175 0.016550 -0.045502 0.023268 6C 3s -0.427802 0.387563 0.213251 -0.286243 0.672557 -0.252288 6C 4s 1.471222 -0.962148 -0.716011 0.996742 -2.301195 0.589791 6C 5s -0.537642 0.703703 -0.012827 -0.020392 0.771567 0.152526 6C 1pz -0.067309 -0.213732 -0.035928 0.050731 0.167757 0.112614 6C 1px 0.068090 -0.097755 -0.005525 0.027913 -0.079495 0.044768 6C 1py 0.003804 -0.156505 -0.030797 0.065935 0.080744 0.069993 6C 2pz -0.015939 0.449532 0.044195 0.015868 0.167951 -0.207643 6C 2px -0.493895 0.131101 0.319290 -0.658738 0.360496 -0.207942 6C 2py 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-0.006148 0.020048 -0.025124 0.028289 6C 1f-1 -0.007423 0.005478 0.005878 0.003654 -0.001116 0.001990 6C 1f+2 -0.000468 0.008254 0.001259 0.018180 -0.005484 0.002595 6C 1f-2 0.003809 0.010636 -0.003913 -0.004785 0.018958 -0.009595 6C 1f+3 0.016216 -0.013199 -0.018219 0.034131 -0.010581 -0.012042 6C 1f-3 -0.033551 0.006449 0.007173 0.000565 0.046369 -0.008503 7C 1s 0.004497 -0.012825 -0.002467 0.001881 0.011232 0.011958 7C 2s 0.014975 -0.041900 -0.007935 0.005945 0.036507 0.038028 7C 3s -0.225451 0.680904 0.112084 -0.061349 -0.553959 -0.502575 7C 4s 0.776505 -2.396583 -0.389528 0.198404 1.904436 1.331558 7C 5s -0.603188 1.040990 0.339753 -0.471839 -0.540321 -0.961846 7C 1pz 0.028966 -0.038505 -0.044937 -0.020092 -0.138032 -0.020131 7C 1px -0.049997 0.027538 -0.039706 -0.014513 0.022086 0.032750 7C 1py -0.041371 0.046499 0.061224 0.051848 0.201872 0.022009 7C 2pz -0.242022 0.838555 0.029151 -0.117457 -0.383563 -0.489721 7C 2px 0.242466 0.098761 0.508680 0.391209 -0.029049 -0.118537 7C 2py -0.024118 0.471103 0.067043 -0.032203 -0.654631 -0.381344 7C 3pz -0.082367 0.342522 -0.619417 0.695376 -0.178606 0.072133 7C 3px 0.510993 -0.396598 0.092765 0.271845 -1.012694 -0.646268 7C 3py 0.114002 -0.021610 -0.215571 0.675732 -0.048894 -0.187934 7C 1dz2 -0.003546 -0.000208 0.003992 -0.004677 -0.004962 0.003601 7C 1dxz 0.005200 0.006539 -0.002992 0.003736 -0.005650 0.000421 7C 1dyz -0.001487 0.001687 0.004222 0.000131 0.004346 0.005373 7C 1dx2y2 0.011244 -0.005077 0.003379 0.006877 0.011378 0.002836 7C 1dxy -0.003811 -0.012793 -0.014824 -0.006799 0.000507 -0.003428 7C 2dz2 -0.130934 0.350126 0.178173 0.149387 0.018447 -0.089025 7C 2dxz 0.141282 0.192158 -0.275686 -0.157062 -0.597006 -0.379145 7C 2dyz 0.011797 0.159402 0.027653 0.003247 -0.114209 -0.107356 7C 2dx2y2 0.109840 -0.408719 -0.001586 -0.063168 0.222893 0.288309 7C 2dxy 0.086495 -0.206996 -0.243143 -0.186576 -0.123638 -0.060875 7C 1f0 0.008199 -0.005415 0.012412 0.007440 0.017585 0.026716 7C 1f+1 0.012788 -0.050673 -0.019160 -0.003953 0.017424 0.010213 7C 1f-1 -0.004889 0.002191 0.000065 -0.007413 0.001106 -0.020762 7C 1f+2 -0.013820 0.021416 -0.010891 -0.011815 -0.028845 -0.022056 7C 1f-2 0.005283 0.007571 -0.010804 0.009041 -0.005672 -0.004445 7C 1f+3 -0.002619 0.012373 -0.017637 -0.001806 -0.010377 0.011305 7C 1f-3 -0.002266 -0.028805 -0.013205 -0.005484 0.028770 0.026003 8C 1s -0.006351 0.010774 0.001859 -0.004973 0.005515 -0.005443 8C 2s -0.018272 0.032330 0.005339 -0.015056 0.014520 -0.016708 8C 3s 0.241168 -0.372582 -0.074501 0.191957 -0.204494 0.194897 8C 4s -0.702083 0.982782 0.199592 -0.516583 0.587002 -0.520195 8C 5s 1.844091 -2.068482 -0.887446 1.645530 -1.410353 0.238147 8C 1pz 0.172894 0.080935 -0.007917 -0.216880 -0.024679 -0.051116 8C 1px -0.189041 -0.202037 -0.017684 0.537954 0.112251 -0.147640 8C 1py -0.059876 0.062293 0.013094 0.034666 0.196107 -0.173282 8C 2pz -0.613624 -0.228608 0.016184 0.732275 0.207327 0.146850 8C 2px 0.723295 0.589464 0.112190 -1.834255 -0.404748 0.519612 8C 2py 0.231124 -0.230250 -0.031933 -0.146782 -0.767894 0.550001 8C 3pz 0.020661 0.495855 0.151200 -0.605382 0.196102 -0.216703 8C 3px -0.335713 -0.176457 0.003355 0.784996 0.199883 -0.238104 8C 3py 0.226662 -0.134373 -0.157979 0.327837 -0.010588 -0.323209 8C 1dz2 -0.009875 -0.009043 -0.001826 0.023462 0.007759 -0.006514 8C 1dxz 0.016007 0.002514 0.000244 -0.026916 -0.001537 0.000353 8C 1dyz 0.007639 0.000176 0.002493 -0.009335 0.000525 -0.005922 8C 1dx2y2 0.011276 -0.005233 0.002277 -0.011044 -0.011262 0.011493 8C 1dxy -0.009545 0.009946 -0.006119 0.001519 0.009551 -0.005067 8C 2dz2 -0.163417 -0.192929 0.004094 0.420350 0.079401 -0.067979 8C 2dxz 0.232090 0.202369 -0.014098 -0.505768 -0.089336 0.089137 8C 2dyz 0.002670 0.194993 -0.018966 -0.125335 0.317536 -0.261443 8C 2dx2y2 -0.088974 0.164631 0.020267 -0.247600 0.100904 0.137985 8C 2dxy 0.027341 -0.010722 0.044429 -0.034028 0.032480 -0.013726 8C 1f0 -0.029731 0.002940 0.002758 0.015049 0.025940 -0.023506 8C 1f+1 0.038783 -0.015733 -0.006500 -0.007995 -0.023748 0.009594 8C 1f-1 0.006032 -0.001577 -0.000820 -0.003914 -0.017091 0.004164 8C 1f+2 -0.018336 0.022093 0.008567 -0.007784 0.038392 -0.025887 8C 1f-2 -0.003683 0.003236 0.002315 0.005749 -0.003193 0.003831 8C 1f+3 0.004818 -0.042268 -0.009074 0.064449 -0.021463 -0.006275 8C 1f-3 -0.014993 -0.014351 0.002718 0.016851 -0.001787 0.005544 9C 1s -0.003656 0.008097 0.001430 -0.000768 -0.010807 -0.005577 9C 2s -0.010519 0.022486 0.004160 -0.002272 -0.031791 -0.015291 9C 3s 0.140765 -0.279875 -0.060107 0.038200 0.359361 0.212078 9C 4s -0.445735 0.713713 0.214124 -0.182234 -0.872894 -0.585022 9C 5s 0.675478 -1.826525 0.140483 -0.493981 1.593949 1.390403 9C 1pz 0.046438 -0.081077 0.206360 0.024790 0.131480 0.155092 9C 1px -0.016048 -0.195756 -0.553335 0.038023 0.018263 -0.102415 9C 1py -0.000452 -0.110581 -0.198857 -0.037999 0.003672 0.086270 9C 2pz -0.133715 0.423293 -0.711732 -0.078197 -0.589722 -0.620491 9C 2px -0.003827 0.680372 1.896120 -0.070056 0.042635 0.390029 9C 2py -0.000259 0.522078 0.655965 0.177211 -0.090739 -0.353793 9C 3pz -0.030952 0.193622 0.306377 0.209411 -0.013028 -0.071664 9C 3px -0.029435 -0.221863 -0.939064 0.050823 0.159826 -0.133076 9C 3py -0.032013 0.181691 -0.383300 -0.005680 -0.345003 -0.123704 9C 1dz2 0.002359 -0.002225 -0.006457 -0.008415 -0.011591 -0.000974 9C 1dxz -0.010974 0.003171 0.010029 0.001077 0.008633 0.009491 9C 1dyz -0.000679 -0.003148 -0.010692 0.003820 0.003984 0.002680 9C 1dx2y2 -0.001853 -0.002822 -0.017464 0.002305 0.000065 -0.001751 9C 1dxy -0.002116 0.003784 0.035049 0.002567 0.007183 0.004438 9C 2dz2 0.005168 -0.171209 -0.097030 0.006601 0.183506 0.241482 9C 2dxz 0.070764 -0.102461 0.098431 -0.103751 -0.084755 0.085142 9C 2dyz 0.028280 -0.334378 -0.249186 0.068634 0.239457 0.143165 9C 2dx2y2 -0.039124 0.023342 -0.332908 0.028556 -0.075109 -0.167745 9C 2dxy 0.121011 0.085947 0.631358 -0.004578 -0.046646 0.050178 9C 1f0 0.016149 -0.001625 0.046958 0.000011 0.003230 0.019035 9C 1f+1 -0.003195 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30O 5s -0.189237 -0.467027 0.067076 -0.479810 -0.421824 -0.032457 30O 1pz -0.003095 0.037651 -0.019841 0.026352 -0.018132 0.060112 30O 1px -0.022440 -0.010990 -0.021285 0.023644 -0.037333 0.006281 30O 1py -0.026918 0.035208 0.024482 -0.036438 -0.011434 0.042213 30O 2pz 0.111834 0.101763 0.034497 0.041707 0.155314 0.002977 30O 2px -0.148538 -0.158436 -0.062922 0.005519 -0.220667 0.058539 30O 2py -0.132537 -0.131527 -0.040534 -0.041830 -0.158803 0.041867 30O 3pz -0.417968 -0.193851 0.024324 -0.073179 0.142440 -0.108217 30O 3px -0.046749 -0.116475 0.025259 -0.175237 -0.309275 -0.021760 30O 3py 0.593704 0.181922 -0.003967 0.052132 0.150521 -0.215350 30O 1dz2 -0.001289 -0.003245 -0.000911 0.000658 0.000745 0.001445 30O 1dxz 0.000161 0.001121 -0.000188 0.001760 -0.003212 -0.002064 30O 1dyz 0.001355 0.000543 0.001747 -0.002484 -0.001454 -0.001148 30O 1dx2y2 0.002126 -0.001374 0.001354 -0.001654 0.002792 -0.001081 30O 1dxy 0.000027 -0.000271 0.001861 -0.001512 0.001659 -0.001363 30O 2dz2 0.013083 -0.140752 0.002055 0.066838 -0.025298 -0.005726 30O 2dxz -0.023716 -0.020592 0.100931 0.128269 0.098718 -0.111486 30O 2dyz 0.016267 0.012317 -0.058458 -0.074842 0.062081 0.005671 30O 2dx2y2 0.067332 -0.069901 -0.013824 0.100696 0.099039 -0.068318 30O 2dxy -0.012733 -0.067548 0.020682 0.011576 -0.039983 -0.087360 30O 1f0 -0.000056 -0.002378 -0.001763 -0.000641 -0.001615 0.001444 30O 1f+1 -0.001201 0.002744 0.000799 0.000636 -0.002958 -0.001999 30O 1f-1 -0.001529 0.001618 0.000767 0.000208 0.000890 -0.002934 30O 1f+2 0.000361 0.000386 0.000232 0.002126 0.004555 -0.000530 30O 1f-2 0.002498 0.003778 -0.000450 0.000376 0.005905 -0.001052 30O 1f+3 -0.000443 -0.001220 0.001850 -0.001825 -0.000177 0.003011 30O 1f-3 -0.000455 0.003165 -0.000013 0.001855 0.001319 -0.000313 31O 1s 0.001889 -0.003751 0.002529 -0.003271 -0.003790 -0.000682 31O 2s 0.003405 -0.009400 0.007277 -0.007872 -0.006909 -0.002857 31O 3s 0.029656 -0.000867 -0.024036 0.000750 -0.057742 0.029743 31O 4s -0.280677 0.246846 -0.070313 0.214453 0.510790 -0.125565 31O 5s -0.246154 0.344805 0.283833 -0.269710 0.523978 -0.053933 31O 1pz 0.002693 0.030067 0.029652 -0.028305 -0.010920 0.056798 31O 1px 0.021630 -0.016127 0.021811 -0.028930 -0.028412 0.005050 31O 1py 0.027320 0.039988 -0.012642 0.031057 -0.021175 0.040795 31O 2pz -0.120482 0.099843 -0.002961 0.009752 0.164401 0.002454 31O 2px 0.155470 -0.157856 0.021802 -0.075000 -0.215929 0.069559 31O 2py 0.143232 -0.126553 0.000165 -0.016371 -0.167709 0.052373 31O 3pz 0.416856 -0.204961 -0.060313 0.139096 0.124693 -0.140111 31O 3px 0.084069 -0.064988 -0.102379 0.050418 -0.354608 0.014665 31O 3py -0.596698 0.182511 0.015356 -0.052976 0.151259 -0.197035 31O 1dz2 -0.001277 0.003191 -0.000034 0.000654 -0.001021 -0.002192 31O 1dxz 0.000008 -0.001210 -0.000484 0.002427 0.002727 0.002200 31O 1dyz 0.001206 -0.000879 0.001691 -0.001844 0.002144 0.001566 31O 1dx2y2 0.002140 0.000989 0.001883 -0.001864 -0.002334 0.000875 31O 1dxy 0.000213 -0.000060 0.001767 -0.002023 -0.001153 0.001641 31O 2dz2 0.017180 0.121848 0.034642 0.076305 0.002500 -0.036062 31O 2dxz -0.017781 -0.013623 0.103178 0.100961 -0.128191 0.104410 31O 2dyz 0.013945 0.013085 -0.049736 -0.097453 -0.041419 0.014225 31O 2dx2y2 0.072699 0.061689 0.008441 0.073598 -0.125790 0.047859 31O 2dxy -0.014330 0.053997 0.041832 0.030259 0.042676 0.088543 31O 1f0 0.000188 -0.002552 0.000851 -0.000034 -0.001893 0.001644 31O 1f+1 0.001138 0.002734 0.000164 -0.001259 -0.002728 -0.002437 31O 1f-1 0.001481 0.001672 -0.000405 0.000119 0.000892 -0.003449 31O 1f+2 -0.000420 0.000473 -0.000060 -0.000693 0.005070 -0.000358 31O 1f-2 -0.002679 0.003024 0.001757 0.001967 0.006213 -0.001519 31O 1f+3 0.000482 -0.000525 -0.002175 0.001178 -0.000786 0.003403 31O 1f-3 0.000339 0.002788 0.001184 -0.000722 0.001987 -0.000694 32O 1s 0.003246 0.003663 0.000697 0.001128 -0.002157 -0.003664 32O 2s 0.008396 0.010310 0.002375 0.002623 -0.006292 -0.011036 32O 3s -0.016698 -0.040450 -0.018192 0.002106 0.028709 0.058825 32O 4s -0.136595 -0.078081 0.034872 -0.082726 0.020070 -0.017026 32O 5s 0.500978 0.525087 0.016091 0.226412 -0.237451 -0.546786 32O 1pz -0.010220 -0.026423 -0.000425 -0.010884 0.000948 0.009771 32O 1px 0.034930 0.016400 -0.000317 0.012176 -0.020265 -0.001694 32O 1py 0.027571 0.018516 -0.002667 0.013448 -0.002292 0.016036 32O 2pz 0.015691 0.068302 -0.007639 0.032931 0.023958 -0.007884 32O 2px -0.037538 -0.049559 -0.021883 0.003341 0.049170 0.049921 32O 2py 0.035353 0.040805 0.017444 0.007851 -0.031718 -0.049604 32O 3pz -0.054278 0.027989 -0.134467 0.018152 0.037159 0.010593 32O 3px 0.311058 0.041412 -0.079866 0.173930 -0.015859 0.029542 32O 3py -0.188908 0.182884 0.038344 -0.108344 -0.006299 -0.113434 32O 1dz2 -0.001970 -0.001875 0.000161 -0.000832 0.000145 0.000150 32O 1dxz -0.002174 -0.000341 -0.000974 -0.000568 0.001264 -0.001328 32O 1dyz 0.000713 -0.000721 -0.000243 0.000222 -0.000144 0.000422 32O 1dx2y2 0.002311 0.002681 -0.000024 0.001008 -0.001058 0.000805 32O 1dxy -0.000372 0.000702 0.000083 -0.000393 -0.001165 -0.000672 32O 2dz2 0.029117 0.172980 0.022590 0.012103 -0.037106 -0.056444 32O 2dxz -0.030589 0.037589 0.037666 -0.042140 -0.052597 -0.092611 32O 2dyz 0.038185 0.125046 -0.023270 0.040721 0.038180 -0.012576 32O 2dx2y2 0.109554 0.121340 0.014501 0.032417 -0.064017 0.026991 32O 2dxy -0.124559 -0.191105 -0.054382 -0.016353 0.112550 0.067946 32O 1f0 -0.000810 0.000813 0.001015 -0.000903 -0.001462 -0.004455 32O 1f+1 0.000811 0.000076 -0.000999 0.000907 0.000517 0.002668 32O 1f-1 0.001368 0.006168 0.000846 0.000758 -0.000603 -0.004976 32O 1f+2 0.000533 -0.001555 -0.000531 0.000494 0.000326 0.003580 32O 1f-2 -0.000100 -0.001271 0.001832 -0.002263 -0.003183 -0.003245 32O 1f+3 0.000372 -0.000394 -0.000857 0.000782 0.000460 0.002087 32O 1f-3 -0.001678 -0.000950 -0.001152 0.000529 0.001670 0.001507 33O 1s -0.002380 0.002113 0.003198 0.003165 0.005815 0.000913 33O 2s -0.006641 0.009341 0.007996 0.008539 0.012440 -0.000821 33O 3s 0.024809 -0.104223 -0.001316 -0.013530 0.041896 0.072806 33O 4s 0.079082 0.357908 -0.212433 -0.129614 -0.554755 -0.441707 33O 5s -0.712640 0.748798 -0.357903 -0.162001 -0.414276 -0.211476 33O 1pz 0.002450 0.003154 0.021215 0.029166 0.006638 -0.051957 33O 1px -0.017369 0.017771 0.015706 0.015433 0.038818 -0.019832 33O 1py 0.032182 0.054339 0.038155 0.045286 -0.004906 0.045475 33O 2pz 0.001932 0.133367 -0.100137 -0.056505 -0.230699 -0.169384 33O 2px -0.001642 -0.146184 0.104630 0.091479 0.257087 0.175472 33O 2py 0.007896 0.037457 0.011478 0.011675 -0.013690 -0.008252 33O 3pz -0.586244 0.794044 -0.003114 -0.141956 0.152603 0.215433 33O 3px 0.313886 -0.553246 0.183256 0.066978 0.282725 0.176101 33O 3py -0.222499 0.127184 -0.012603 -0.118676 0.155585 0.025610 33O 1dz2 0.003261 -0.003531 -0.000146 0.000239 0.001999 -0.000076 33O 1dxz -0.001330 0.002238 -0.001675 -0.001739 -0.002210 -0.001443 33O 1dyz 0.002147 -0.004070 -0.003773 -0.002004 -0.000648 0.000156 33O 1dx2y2 -0.001637 0.001033 0.002328 0.000824 0.002200 -0.001116 33O 1dxy -0.000471 0.002607 0.000696 0.000881 0.001708 0.001535 33O 2dz2 -0.049403 0.012405 0.100330 0.002191 0.025854 -0.206578 33O 2dxz 0.016480 -0.175679 0.076091 -0.006823 0.091194 -0.077152 33O 2dyz 0.042629 0.040687 -0.063850 0.037604 -0.050935 -0.008252 33O 2dx2y2 -0.085281 -0.054460 0.109795 -0.125350 0.005100 -0.178610 33O 2dxy 0.001564 0.071597 -0.018676 0.063003 0.129523 0.114608 33O 1f0 0.003395 -0.005808 -0.001008 0.000515 -0.000404 -0.001069 33O 1f+1 0.001541 -0.004271 0.001673 -0.000307 0.003322 0.004203 33O 1f-1 0.001127 -0.002342 -0.001626 -0.000874 0.001483 0.002852 33O 1f+2 -0.003276 0.009115 -0.001682 -0.002056 -0.006802 -0.004859 33O 1f-2 0.001009 -0.003634 0.000078 -0.001720 -0.000736 0.000484 33O 1f+3 -0.002265 0.002855 0.001298 -0.002411 -0.002583 -0.002454 33O 1f-3 0.001934 -0.001930 -0.000434 -0.000570 -0.001699 0.001029 34O 1s -0.002826 0.006001 -0.001852 0.002941 0.006304 -0.001329 34O 2s -0.007541 0.015538 -0.005149 0.006304 0.019273 -0.004339 34O 3s 0.029646 -0.036362 0.001655 0.030774 -0.103924 0.028004 34O 4s 0.095059 -0.181641 0.123620 -0.317253 0.100751 -0.041266 34O 5s -1.390627 0.802504 0.767604 -1.193191 0.938115 -0.188033 34O 1pz -0.004705 -0.003791 -0.034495 0.034818 0.034699 -0.061288 34O 1px 0.021083 -0.033887 -0.006736 -0.003146 -0.042161 -0.004619 34O 1py -0.017665 -0.027023 0.013945 -0.034614 -0.040736 -0.036288 34O 2pz -0.025948 -0.010529 -0.002157 0.025514 0.023682 0.014983 34O 2px -0.043115 0.002616 0.160067 -0.270675 0.084364 -0.016902 34O 2py 0.014956 -0.061476 -0.048800 0.070234 -0.027823 -0.007676 34O 3pz -0.197515 0.079222 -0.023858 0.027673 0.162828 -0.114358 34O 3px -1.071451 0.401476 0.374073 -0.601364 1.126912 -0.355969 34O 3py 0.569456 -0.091894 -0.034123 0.013199 -0.619718 0.407952 34O 1dz2 -0.001202 0.000052 0.000005 -0.002284 0.001073 -0.002384 34O 1dxz 0.005198 0.002961 0.001818 -0.001726 -0.005280 0.000045 34O 1dyz -0.002209 -0.001794 -0.001453 0.001978 0.001371 0.000477 34O 1dx2y2 0.000209 0.001794 -0.001879 0.002350 -0.000365 -0.002276 34O 1dxy -0.004152 0.002835 0.000619 -0.000821 0.004001 -0.001661 34O 2dz2 0.094708 0.067084 -0.111976 -0.103781 0.024931 -0.272751 34O 2dxz 0.064627 0.043352 0.004389 -0.024868 -0.097725 -0.062023 34O 2dyz -0.087411 -0.013895 0.085753 0.041539 -0.047528 0.122817 34O 2dx2y2 -0.076140 0.038167 0.018591 -0.143327 0.074084 -0.209729 34O 2dxy 0.006317 0.025351 0.051458 0.063058 -0.112398 0.057872 34O 1f0 -0.000604 0.002179 0.000267 -0.000125 0.000575 -0.000427 34O 1f+1 0.004881 -0.002564 -0.002852 0.003778 -0.005477 0.001282 34O 1f-1 0.000231 0.001881 0.000210 -0.003077 -0.000138 -0.001135 34O 1f+2 0.001931 -0.002638 -0.002150 0.001451 0.002386 0.000420 34O 1f-2 -0.002380 0.002705 0.000125 -0.000671 0.001009 -0.001021 34O 1f+3 0.006523 -0.001544 -0.001700 0.004384 -0.011261 0.005222 34O 1f-3 -0.002110 0.005954 0.000625 -0.004296 0.004758 -0.002334 35O 1s 0.002488 0.000177 -0.002638 -0.003190 -0.007500 -0.002850 35O 2s 0.006420 0.003999 -0.005572 -0.008573 -0.020925 -0.009765 35O 3s -0.007344 -0.089989 -0.024280 0.011599 0.078531 0.072279 35O 4s -0.127153 0.428720 0.292403 0.165941 0.087183 -0.184277 35O 5s 0.045848 0.729171 0.272579 0.435199 -1.054530 -0.391894 35O 1pz 0.014977 0.032331 -0.034224 -0.013864 -0.044942 0.006472 35O 1px -0.013171 0.022378 0.013094 0.011914 0.047469 0.036908 35O 1py -0.009825 -0.008522 -0.036205 -0.024545 -0.004448 -0.066185 35O 2pz -0.009219 0.060024 0.004800 0.022382 -0.060155 -0.014662 35O 2px -0.109551 0.238716 0.172389 0.108352 -0.013255 -0.073142 35O 2py -0.065431 0.118569 0.053826 0.060536 -0.009839 -0.054553 35O 3pz 0.324200 -0.107303 0.000019 -0.001589 -0.438921 -0.425230 35O 3px 0.324332 0.508411 0.180989 0.274542 -0.953642 -0.436247 35O 3py 0.261418 0.228895 0.181022 0.106079 -0.602148 -0.268639 35O 1dz2 -0.000294 0.002396 0.001789 0.002430 0.000549 0.002636 35O 1dxz -0.002448 -0.001749 0.000519 -0.000018 0.005888 0.002978 35O 1dyz -0.000961 -0.001481 0.002480 0.001038 0.001654 0.001835 35O 1dx2y2 -0.000895 -0.001791 -0.002603 -0.001619 0.001394 -0.002178 35O 1dxy 0.000643 -0.001887 -0.000907 -0.000150 0.000514 0.002449 35O 2dz2 0.022003 0.050476 -0.119996 0.055958 0.085368 0.175030 35O 2dxz -0.031565 0.093961 -0.004122 -0.000515 0.027098 -0.037856 35O 2dyz -0.008063 -0.004934 0.102587 -0.109856 -0.055851 -0.146740 35O 2dx2y2 -0.006520 0.031573 -0.024741 0.051958 -0.015152 -0.002799 35O 2dxy 0.034505 0.158238 -0.018003 0.081106 -0.004398 0.049050 35O 1f0 -0.000534 0.000212 0.000983 0.001182 0.003556 0.001273 35O 1f+1 0.000025 -0.003532 -0.002189 0.000285 0.006020 0.006659 35O 1f-1 -0.000439 -0.004485 -0.001770 0.000923 0.002823 0.004944 35O 1f+2 0.000177 0.003795 0.000993 -0.001266 -0.003211 -0.001824 35O 1f-2 -0.000648 -0.001084 0.001827 -0.000528 -0.001360 -0.000119 35O 1f+3 0.000867 -0.001658 0.000739 0.000389 0.004517 -0.000781 35O 1f-3 0.000087 -0.007417 -0.004063 -0.001716 0.004792 0.004831 318 319 320 321 322 323 1.58228 1.58507 1.58787 1.58832 1.59532 1.61013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000046 -0.000144 -0.002772 -0.000731 0.000888 -0.000158 0Cu 2s 0.000506 0.001220 0.006621 0.001754 -0.000273 -0.000815 0Cu 3s 0.001464 0.000070 -0.026211 -0.006916 0.011485 -0.003513 0Cu 4s -0.008842 -0.016153 -0.027575 -0.009160 -0.018213 0.013595 0Cu 5s 0.138068 0.204589 0.259169 0.106725 0.282518 -0.219984 0Cu 6s 0.205908 0.006056 0.243212 0.046933 0.489401 0.070426 0Cu 1pz 0.017700 -0.002286 -0.013299 0.000055 0.011967 -0.001430 0Cu 1px 0.013896 0.000729 0.003270 0.003891 0.009851 -0.000746 0Cu 1py -0.026941 0.003053 -0.011261 -0.002721 0.004757 -0.000993 0Cu 2pz -0.063403 0.007589 0.047490 0.000018 -0.043810 0.005337 0Cu 2px -0.048926 -0.002234 -0.010430 -0.012876 -0.033434 0.003104 0Cu 2py 0.097150 -0.010503 0.039827 0.010226 -0.015020 0.003715 0Cu 3pz 0.080107 -0.003324 -0.057682 -0.002131 0.061352 -0.008198 0Cu 3px 0.054957 -0.000597 0.002357 0.005945 0.027535 -0.009173 0Cu 3py -0.126961 0.008847 -0.046413 -0.018382 0.002329 -0.006589 0Cu 1dz2 -0.005912 0.007260 0.008899 -0.009191 -0.014317 -0.015716 0Cu 1dxz -0.010317 0.004144 0.008311 0.001109 -0.020432 -0.002222 0Cu 1dyz 0.019541 0.022419 0.016386 -0.047160 -0.017444 0.005493 0Cu 1dx2y2 0.003148 0.001436 -0.010386 -0.008933 0.020967 -0.008892 0Cu 1dxy 0.016566 0.007862 -0.008487 -0.028821 0.036950 -0.004344 0Cu 2dz2 -0.003470 0.001342 0.000157 0.000441 -0.011823 -0.010808 0Cu 2dxz -0.009592 0.002113 0.006543 0.001730 -0.023196 -0.004065 0Cu 2dyz 0.007398 0.003579 0.004691 -0.007621 -0.008057 -0.013038 0Cu 2dx2y2 0.002350 -0.000692 -0.002991 -0.002681 0.023993 -0.005893 0Cu 2dxy 0.013030 0.000823 0.001267 -0.002982 0.008877 -0.005861 0Cu 3dz2 0.015326 -0.002331 -0.009920 -0.001470 0.122289 0.091496 0Cu 3dxz 0.095317 -0.014149 -0.057756 -0.002516 0.216570 0.026604 0Cu 3dyz -0.124210 -0.035414 -0.058185 0.092833 0.099471 0.048167 0Cu 3dx2y2 -0.034797 -0.008978 0.032379 0.021916 -0.237566 0.044588 0Cu 3dxy -0.150135 -0.015906 -0.005614 0.053122 -0.137585 0.036613 0Cu 4pz 0.011771 -0.101331 -0.101775 0.050600 0.070276 -0.048179 0Cu 4px 0.041731 0.014939 0.119327 0.114963 0.090554 0.108285 0Cu 4py -0.092119 0.072241 0.002494 0.133666 0.054595 0.049352 0Cu 4dz2 -0.181762 -0.139995 0.187261 0.558817 0.219497 -0.049032 0Cu 4dxz 0.212040 0.056701 0.323980 0.106659 0.417496 0.037846 0Cu 4dyz -0.286950 -0.733674 -0.266426 1.462165 0.295377 0.123450 0Cu 4dx2y2 -0.005383 -0.328174 -0.537893 0.136792 -0.315497 0.384321 0Cu 4dxy -0.321157 -0.342676 -0.286269 0.676085 -0.136211 0.185722 0Cu 1f0 -0.005935 -0.000022 -0.000613 -0.000411 -0.000698 -0.000874 0Cu 1f+1 -0.000178 0.000087 0.000567 -0.000168 -0.000171 0.001695 0Cu 1f-1 -0.001300 0.000078 -0.003252 -0.001059 0.002824 -0.001331 0Cu 1f+2 -0.005309 0.000171 0.000558 0.000220 -0.001336 -0.001356 0Cu 1f-2 -0.001134 0.000308 -0.000827 -0.001774 0.000228 0.001566 0Cu 1f+3 0.001926 0.000280 -0.000451 0.000548 0.001209 -0.000437 0Cu 1f-3 -0.000161 -0.000467 0.000664 0.000744 -0.000258 -0.001534 1Cu 1s -0.000174 0.000264 0.002876 0.000111 -0.000962 -0.000170 1Cu 2s -0.000339 0.000253 -0.006830 -0.000277 0.000178 -0.000780 1Cu 3s -0.002901 0.003946 0.027257 0.001012 -0.012644 -0.003609 1Cu 4s 0.009312 -0.011961 0.028298 -0.000426 0.020868 0.013497 1Cu 5s -0.141025 0.162291 -0.266218 0.022862 -0.320716 -0.222084 1Cu 6s -0.204994 0.002887 -0.241190 -0.022743 -0.475694 0.069230 1Cu 1pz 0.018204 -0.000706 -0.012414 -0.004519 0.011512 0.001527 1Cu 1px 0.013445 -0.001629 0.004379 -0.002636 0.009675 0.000853 1Cu 1py -0.026653 -0.001607 -0.011430 -0.002618 0.004709 0.000714 1Cu 2pz -0.065032 0.003140 0.044361 0.015912 -0.042000 -0.005667 1Cu 2px -0.047509 0.005558 -0.014144 0.008798 -0.032884 -0.003476 1Cu 2py 0.096085 0.005195 0.040580 0.008699 -0.014917 -0.002725 1Cu 3pz 0.080295 -0.010315 -0.054148 -0.017103 0.057023 0.008450 1Cu 3px 0.054975 -0.004320 0.004561 -0.004395 0.027686 0.009518 1Cu 3py -0.125174 -0.001180 -0.048989 -0.003977 0.002926 0.005438 1Cu 1dz2 0.007457 0.005247 -0.005353 -0.011186 0.013269 -0.015391 1Cu 1dxz 0.011423 0.002296 -0.008953 -0.001225 0.021931 -0.001801 1Cu 1dyz -0.015710 0.025913 -0.001003 -0.049416 0.016409 0.004736 1Cu 1dx2y2 -0.002753 0.001734 0.012434 -0.004979 -0.021240 -0.009056 1Cu 1dxy -0.017794 0.011037 0.017207 -0.025064 -0.037477 -0.004754 1Cu 2dz2 0.003871 0.000952 -0.000319 0.000764 0.011692 -0.010755 1Cu 2dxz 0.010113 0.000634 -0.006846 -0.000427 0.023289 -0.003917 1Cu 2dyz -0.006408 0.005088 -0.002209 -0.008212 0.007863 -0.013778 1Cu 2dx2y2 -0.002538 -0.000974 0.003703 -0.001147 -0.024028 -0.005927 1Cu 2dxy -0.013155 0.002261 -0.000144 -0.003295 -0.008914 -0.006220 1Cu 3dz2 -0.019330 -0.000884 0.010818 -0.001429 -0.119569 0.091328 1Cu 3dxz -0.099716 -0.000616 0.058350 0.015707 -0.218428 0.024561 1Cu 3dyz 0.114789 -0.059900 0.028401 0.100754 -0.096555 0.056125 1Cu 3dx2y2 0.035095 -0.007590 -0.038432 0.006943 0.236626 0.045652 1Cu 3dxy 0.155703 -0.034468 -0.012796 0.053277 0.137942 0.040514 1Cu 4pz 0.043158 0.100153 -0.090597 -0.084149 0.114125 0.050010 1Cu 4px 0.027083 -0.007936 0.143276 -0.076015 0.074783 -0.107104 1Cu 4py -0.110441 -0.064613 0.040351 -0.139774 0.043288 -0.052429 1Cu 4dz2 0.137989 -0.192717 -0.357847 0.484077 -0.205375 -0.046457 1Cu 4dxz -0.233448 0.018445 -0.329573 0.025312 -0.476310 0.040344 1Cu 4dyz 0.164896 -0.780746 -0.209881 1.459761 -0.275625 0.135102 1Cu 4dx2y2 -0.004896 -0.271492 0.464716 0.267417 0.363432 0.375844 1Cu 4dxy 0.318284 -0.357044 0.049943 0.745419 0.169458 0.192653 1Cu 1f0 -0.005795 0.000653 -0.000770 0.000041 -0.000559 0.000808 1Cu 1f+1 -0.000194 -0.000068 0.000490 0.000351 -0.000150 -0.001682 1Cu 1f-1 -0.001157 -0.000277 -0.003289 -0.000237 0.002623 0.001288 1Cu 1f+2 -0.005284 0.000567 0.000532 -0.000092 -0.001062 0.001333 1Cu 1f-2 -0.001030 -0.000388 -0.001292 0.001280 0.000263 -0.001560 1Cu 1f+3 0.001818 -0.000412 -0.000175 -0.000650 0.001103 0.000421 1Cu 1f-3 -0.000251 0.000702 0.000905 -0.000459 -0.000201 0.001504 2C 1s 0.001609 -0.005354 0.005001 0.021238 -0.005724 0.007615 2C 2s 0.006438 -0.014390 0.014021 0.063234 -0.015441 0.023890 2C 3s -0.053809 0.224990 -0.183763 -0.805008 0.214218 -0.254449 2C 4s 0.121342 -0.596262 0.521146 2.125880 -0.638042 0.507821 2C 5s 1.172147 3.726275 -0.581743 -6.359174 1.361272 -2.649924 2C 1pz 0.026927 -0.004474 0.205241 0.283931 -0.120828 -0.143837 2C 1px 0.082808 0.093843 -0.191744 0.114532 -0.256596 -0.138148 2C 1py -0.116626 -0.239699 -0.016844 0.011102 -0.024191 0.308411 2C 2pz 0.002832 0.056215 -0.723324 -0.901928 0.416177 0.435590 2C 2px -0.293864 -0.320540 0.629177 -0.360356 0.940839 0.489260 2C 2py 0.427600 0.882299 -0.001962 -0.106626 0.139143 -1.110220 2C 3pz 0.425892 0.873234 0.186224 -0.730518 0.066096 -0.766943 2C 3px 0.189841 0.346660 -0.213399 0.046412 -0.289841 -0.333716 2C 3py -0.158697 0.110032 -0.165360 -1.006974 0.236194 0.163889 2C 1dz2 0.003002 0.008742 -0.000666 -0.004767 0.006107 -0.016237 2C 1dxz 0.009731 0.011024 -0.000824 0.008084 -0.017797 -0.021874 2C 1dyz -0.004712 -0.007257 0.001259 -0.008092 0.010179 0.013632 2C 1dx2y2 -0.004202 -0.006031 0.006003 -0.006689 0.008140 0.007244 2C 1dxy -0.000547 -0.003871 -0.016099 -0.003356 -0.013931 0.007693 2C 2dz2 0.165861 0.252099 -0.094060 -0.137449 0.068449 -0.174875 2C 2dxz 0.121063 0.296113 -0.087517 -0.032827 0.027226 -0.289526 2C 2dyz -0.104503 -0.116742 -0.141617 -0.337157 0.355434 0.266876 2C 2dx2y2 -0.061407 -0.163253 0.182665 0.075127 0.063137 0.192175 2C 2dxy -0.073482 -0.095057 -0.284824 -0.089129 -0.019140 0.205071 2C 1f0 -0.008985 -0.019849 0.024757 0.022567 0.001902 -0.004427 2C 1f+1 -0.014475 -0.024642 -0.017543 0.002516 -0.006617 0.024140 2C 1f-1 0.001485 -0.023435 0.019925 0.080070 -0.038144 -0.003766 2C 1f+2 0.002910 0.031142 -0.016198 -0.029101 -0.001358 -0.042500 2C 1f-2 -0.000712 -0.020385 0.022221 0.072493 -0.036369 -0.004268 2C 1f+3 0.006043 0.020926 -0.006917 -0.037249 0.027229 -0.013521 2C 1f-3 -0.014465 -0.037480 0.020865 0.036381 -0.001146 0.045877 3C 1s -0.012326 0.012035 -0.001576 -0.015489 0.000606 -0.007533 3C 2s -0.034528 0.036990 -0.003842 -0.044797 0.000817 -0.023907 3C 3s 0.446709 -0.436526 0.054531 0.603898 -0.044169 0.191627 3C 4s -1.181220 1.120173 -0.162344 -1.571196 0.228048 -0.169767 3C 5s 2.307758 -2.356256 0.836061 6.646254 -1.516901 2.218291 3C 1pz -0.108513 -0.115428 0.009499 -0.190940 0.105489 -0.325707 3C 1px -0.100872 -0.127394 -0.328153 -0.117789 -0.062726 -0.136011 3C 1py 0.249912 -0.241410 -0.072240 0.132140 0.000631 -0.256310 3C 2pz 0.489523 0.374001 -0.004271 0.742184 -0.335871 1.218931 3C 2px 0.520198 0.446324 1.133542 0.458349 0.279495 0.555796 3C 2py -0.973597 0.747144 0.185677 -0.452106 -0.014758 0.729868 3C 3pz 0.269259 -0.594194 0.032512 0.536986 0.027688 -0.328858 3C 3px 0.181728 -0.425195 -0.354011 0.454089 -0.161637 -0.054039 3C 3py -0.010626 -0.094174 -0.297898 -1.172684 0.363448 -0.853730 3C 1dz2 -0.001584 0.010083 0.015691 -0.004380 0.003397 -0.001522 3C 1dxz -0.001003 0.000815 -0.012262 0.000538 -0.012712 0.004361 3C 1dyz -0.009702 0.009858 0.000807 0.003362 -0.007301 0.022958 3C 1dx2y2 -0.006555 -0.013679 -0.014397 -0.012405 -0.003160 -0.034809 3C 1dxy 0.007270 0.003573 0.000080 -0.002237 0.008688 0.000943 3C 2dz2 -0.096915 0.072833 0.189185 -0.019729 0.060784 0.098036 3C 2dxz 0.228764 -0.058055 -0.182809 0.131274 -0.060219 0.128255 3C 2dyz -0.332065 0.308942 0.029283 -0.014472 -0.080001 0.393365 3C 2dx2y2 -0.267860 -0.208005 -0.273264 -0.392626 0.088703 -0.413800 3C 2dxy -0.361327 0.066205 -0.060329 -0.142382 -0.050058 0.029566 3C 1f0 0.014566 -0.029708 -0.021174 0.012712 -0.006485 -0.036732 3C 1f+1 -0.047547 0.013502 -0.004291 -0.057914 0.015413 -0.042702 3C 1f-1 -0.019848 0.008162 -0.001441 -0.016551 0.006329 0.026595 3C 1f+2 0.073197 -0.047134 0.001466 0.068652 -0.005546 -0.020104 3C 1f-2 0.023157 -0.001746 0.006373 0.035694 -0.003314 0.030852 3C 1f+3 -0.039171 0.007316 -0.036127 -0.062330 0.002998 -0.014425 3C 1f-3 -0.005759 0.012193 -0.003758 0.014226 -0.011041 0.017275 4C 1s 0.001973 0.013665 -0.011011 -0.031316 0.016911 0.001538 4C 2s 0.006858 0.045303 -0.034564 -0.100430 0.053350 0.003102 4C 3s -0.099100 -0.751776 0.385168 1.441497 -0.555245 0.117279 4C 4s 0.318242 2.576344 -0.825675 -4.554634 1.253661 -0.524826 4C 5s -0.764825 -0.251943 0.863380 -0.764660 -0.710625 0.286209 4C 1pz -0.107719 -0.084558 -0.031363 -0.106655 -0.024180 0.012726 4C 1px -0.123052 -0.057109 0.007469 -0.089656 0.096693 0.043320 4C 1py 0.183534 0.207537 0.063747 0.109856 -0.041890 -0.187053 4C 2pz 0.271786 0.612997 -0.282411 -0.777242 0.523308 -0.054157 4C 2px 0.134423 0.104383 -0.255007 0.226876 -0.262897 -0.107930 4C 2py -0.158117 0.080803 -0.356806 -0.642240 0.278624 0.306778 4C 3pz 0.388033 2.604393 0.517720 -4.439241 0.488048 -1.967482 4C 3px 0.233588 0.249711 -0.386462 -0.734177 -0.758268 -0.318111 4C 3py 0.933573 2.196970 0.341164 -2.515165 -0.173792 -1.500869 4C 1dz2 0.010350 0.013841 0.000381 0.008518 -0.000740 -0.002342 4C 1dxz 0.005833 0.001097 0.000871 0.010082 -0.002655 0.000501 4C 1dyz -0.003558 -0.001116 -0.006356 -0.017728 0.003992 -0.007869 4C 1dx2y2 0.010860 0.017629 -0.001263 -0.006337 -0.000905 0.002804 4C 1dxy -0.001969 0.007301 0.005915 -0.008624 0.006569 -0.001892 4C 2dz2 0.063947 -0.211462 0.143221 0.348748 -0.255366 0.141883 4C 2dxz -0.180411 -0.329599 0.119980 0.480380 0.082776 0.248055 4C 2dyz -0.086762 -0.019557 0.087803 0.043928 -0.131632 -0.056861 4C 2dx2y2 0.107743 0.489973 -0.153462 -0.689660 0.190382 -0.282401 4C 2dxy -0.017994 0.226805 -0.038692 -0.290558 0.201351 -0.134985 4C 1f0 -0.012215 -0.026407 -0.001334 0.024457 -0.001079 0.004540 4C 1f+1 -0.013945 -0.048304 0.017639 0.064498 -0.022992 0.008736 4C 1f-1 0.000884 0.001316 -0.004299 -0.004830 0.018258 0.002360 4C 1f+2 0.000735 0.027330 -0.003279 -0.061508 0.011951 -0.007885 4C 1f-2 0.012634 0.009971 -0.017502 -0.000371 -0.003892 -0.001679 4C 1f+3 -0.001041 0.002013 -0.013401 -0.016541 -0.000508 0.000701 4C 1f-3 0.010409 -0.021310 0.015565 0.054994 -0.011190 0.008019 5C 1s 0.023952 -0.012790 0.002776 0.028260 -0.006819 -0.010584 5C 2s 0.076416 -0.040161 0.009102 0.091740 -0.021440 -0.032136 5C 3s -1.028515 0.531848 -0.111344 -1.395645 0.179239 0.300111 5C 4s 2.962418 -1.602493 0.222221 4.557798 -0.222798 -0.862421 5C 5s -1.458365 -1.037972 -1.113942 0.267929 0.940445 -0.056272 5C 1pz -0.102668 0.198241 0.032760 0.121181 -0.072095 0.219453 5C 1px 0.049631 0.042980 0.048795 0.034425 0.056627 0.066772 5C 1py -0.035794 0.147511 0.042943 0.023512 -0.050747 0.036001 5C 2pz 0.748554 -0.363689 0.078175 0.370825 0.170109 -0.466891 5C 2px 0.421285 -0.204339 -0.110994 0.276871 -0.302598 -0.225914 5C 2py -0.986821 0.070142 -0.169629 -0.873803 -0.051202 0.041555 5C 3pz 0.039629 -0.496321 0.384501 3.096597 -0.478118 1.360124 5C 3px -0.736988 -0.595263 -0.479557 1.726737 -0.893435 0.729769 5C 3py -0.260210 1.834256 -0.093027 -4.639221 0.580886 -1.789704 5C 1dz2 -0.005403 -0.013955 -0.012118 -0.019336 0.007283 0.005343 5C 1dxz 0.002224 -0.005382 0.002705 -0.005820 0.005352 0.006830 5C 1dyz -0.009304 0.015990 0.004953 -0.013405 -0.001451 -0.007214 5C 1dx2y2 0.005131 -0.012543 -0.002338 0.005035 0.005190 -0.001403 5C 1dxy -0.000313 -0.001843 -0.000483 -0.000411 0.002946 -0.004071 5C 2dz2 -0.275500 0.063815 -0.066515 -0.424100 -0.015445 -0.075345 5C 2dxz -0.265108 0.149341 -0.017463 -0.505364 0.059816 -0.103188 5C 2dyz 0.195780 0.064654 0.067794 -0.156793 0.046034 -0.059348 5C 2dx2y2 0.807648 -0.188710 0.127707 0.795914 0.097578 0.274437 5C 2dxy 0.034439 -0.128656 -0.059133 0.296240 -0.083444 0.059780 5C 1f0 -0.044857 0.012815 0.006297 -0.031497 -0.003926 0.004462 5C 1f+1 -0.029924 0.029515 -0.001251 -0.039050 -0.005102 0.006838 5C 1f-1 0.006100 -0.010055 -0.010883 0.001060 -0.002038 0.000945 5C 1f+2 -0.018739 -0.007827 -0.015660 -0.010484 0.001622 0.000149 5C 1f-2 0.021903 -0.016385 0.010946 0.044964 0.010336 -0.001282 5C 1f+3 -0.043077 0.012955 -0.000576 -0.052721 0.003039 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0.018847 -0.174689 -0.011241 0.010250 31O 1f0 -0.002547 -0.001869 -0.003929 0.004899 -0.001582 -0.001295 31O 1f+1 -0.002366 0.001438 -0.000822 0.002848 0.001031 0.003541 31O 1f-1 -0.000255 0.001891 -0.000221 0.001397 0.002008 0.000632 31O 1f+2 0.004973 -0.000179 0.003370 -0.003617 0.000097 0.001487 31O 1f-2 0.012412 0.004218 0.005599 -0.010973 0.000022 0.003606 31O 1f+3 -0.007022 -0.002103 -0.003087 0.004550 -0.001240 -0.001278 31O 1f-3 0.010044 0.002762 0.003922 -0.006572 0.002435 0.004486 32O 1s -0.002661 -0.000899 -0.001750 -0.001565 -0.009361 -0.000499 32O 2s -0.007619 -0.002628 -0.005879 -0.004590 -0.026511 -0.001589 32O 3s 0.031936 0.011907 0.043092 0.021580 0.106953 0.011427 32O 4s 0.045176 0.005854 -0.085439 0.006411 0.158282 -0.006229 32O 5s -0.433708 -0.077739 -0.184839 -0.191549 -1.461309 -0.190802 32O 1pz -0.008188 0.010072 0.002681 -0.010542 0.005904 -0.046272 32O 1px -0.014423 0.003800 0.010677 -0.009011 -0.024972 -0.026561 32O 1py 0.008558 -0.000022 0.033298 0.000376 -0.014242 -0.001788 32O 2pz -0.028976 -0.045020 -0.010825 0.046135 -0.066130 0.214997 32O 2px 0.030241 -0.002046 0.010493 0.041295 0.121327 0.092399 32O 2py -0.024175 -0.006115 -0.028429 -0.020804 -0.093481 -0.024378 32O 3pz -0.095475 -0.139180 -0.029864 0.166110 -0.129739 0.446023 32O 3px -0.023143 -0.047378 0.053430 0.020130 -0.129316 0.119169 32O 3py -0.109121 -0.053218 -0.013745 -0.005677 -0.345751 -0.003893 32O 1dz2 -0.000000 0.000411 -0.000353 0.000389 0.000684 -0.002710 32O 1dxz 0.000721 -0.000458 -0.001629 0.000734 0.000843 0.002157 32O 1dyz 0.000044 -0.000198 0.000099 0.000683 0.000356 -0.000622 32O 1dx2y2 0.000337 -0.000665 0.002076 0.000155 -0.001385 0.000705 32O 1dxy -0.001598 -0.000421 -0.000823 -0.000057 -0.001199 -0.000534 32O 2dz2 -0.109271 -0.027167 0.012953 -0.047762 -0.276868 0.116569 32O 2dxz -0.006669 -0.012181 -0.051761 -0.009526 -0.102177 -0.172974 32O 2dyz -0.050843 -0.049661 0.021985 0.026226 -0.153992 0.276534 32O 2dx2y2 -0.017157 -0.004052 0.098309 -0.021318 -0.093149 -0.066591 32O 2dxy 0.057914 0.014974 -0.067861 0.058359 0.331964 0.120990 32O 1f0 -0.001235 -0.000973 -0.004414 -0.000105 -0.005117 -0.002127 32O 1f+1 0.000846 -0.000396 0.002490 0.001576 0.002528 0.002295 32O 1f-1 -0.003093 -0.002565 -0.003275 0.000562 -0.010817 0.006920 32O 1f+2 0.001313 0.000844 0.003331 0.000510 0.004534 -0.001995 32O 1f-2 -0.000886 0.002270 -0.001967 -0.004613 -0.003054 -0.013915 32O 1f+3 0.000714 -0.000157 0.001576 0.001217 0.002907 0.001510 32O 1f-3 0.000689 -0.001171 -0.000267 0.002894 0.004154 0.006749 33O 1s -0.002071 -0.000371 -0.002332 0.003821 0.005767 -0.003499 33O 2s -0.005203 -0.003040 -0.008824 0.012724 0.016664 -0.009078 33O 3s 0.002209 0.070249 0.085994 -0.110275 -0.076669 0.009092 33O 4s 0.132298 -0.323014 -0.302081 0.268936 0.030709 0.179778 33O 5s 0.010024 -1.805081 -0.861497 2.884672 0.894231 0.769200 33O 1pz -0.009514 -0.032130 -0.000281 0.024525 0.009723 0.020645 33O 1px -0.022088 -0.019844 -0.009681 0.023145 0.056084 -0.017370 33O 1py 0.009210 0.007929 -0.040084 0.021249 0.005881 0.013675 33O 2pz 0.051548 -0.257238 -0.175172 0.309496 0.070571 0.123771 33O 2px -0.077638 0.237973 0.157126 -0.265552 -0.063813 -0.083895 33O 2py 0.047912 -0.099262 -0.028362 0.060549 0.009224 0.048244 33O 3pz -0.207779 -0.332662 -0.241839 1.019707 0.803668 -0.080575 33O 3px 0.019805 0.820789 0.417394 -1.421348 -0.502196 -0.235578 33O 3py -0.214807 0.122854 0.039111 0.096349 0.386057 -0.050555 33O 1dz2 0.003434 -0.001417 0.002533 -0.003955 -0.002153 -0.000217 33O 1dxz -0.000094 -0.002549 0.000108 0.004060 0.000291 -0.000066 33O 1dyz -0.001753 0.003567 -0.000564 -0.001302 -0.001135 -0.001827 33O 1dx2y2 -0.001197 0.000065 0.000932 -0.000657 0.001483 0.000858 33O 1dxy 0.001943 -0.002598 -0.000049 0.000184 0.001287 0.001615 33O 2dz2 0.140489 -0.235173 0.074827 -0.012058 0.037276 0.021884 33O 2dxz 0.022099 0.021230 0.166820 -0.179795 -0.035355 -0.000999 33O 2dyz -0.088234 0.139399 -0.090306 -0.012930 0.008975 -0.020786 33O 2dx2y2 0.041426 -0.134856 0.164241 0.029686 0.037047 0.035944 33O 2dxy -0.005660 0.031953 0.020818 -0.142652 -0.056839 -0.010745 33O 1f0 -0.001658 0.003987 0.003665 -0.004713 -0.004101 0.000648 33O 1f+1 0.002962 0.004366 0.005303 -0.009453 -0.007102 0.000122 33O 1f-1 0.000427 0.000630 0.001706 -0.001240 -0.002008 0.001354 33O 1f+2 0.000217 -0.006921 -0.007476 0.013083 0.008648 -0.000876 33O 1f-2 -0.003159 0.004065 0.002469 -0.001677 -0.000169 -0.001403 33O 1f+3 0.000452 -0.003884 -0.000503 0.005718 0.003938 0.000154 33O 1f-3 -0.002300 0.003883 0.002365 -0.001796 -0.001964 -0.003634 34O 1s -0.002563 0.002943 0.000257 -0.003347 -0.003177 0.003954 34O 2s -0.000646 0.008511 0.002036 -0.011774 -0.007761 0.010804 34O 3s -0.137699 -0.043251 -0.044041 0.114290 0.012717 -0.032221 34O 4s 0.848969 0.014071 0.227606 -0.347493 0.116037 -0.113652 34O 5s 0.834487 1.103373 0.739667 -2.706160 -0.582015 -0.081671 34O 1pz -0.016677 0.017765 0.034470 -0.021132 -0.009180 -0.018789 34O 1px 0.012425 -0.007232 0.008655 0.003079 0.018557 -0.028781 34O 1py -0.039296 -0.015015 0.007143 0.058613 0.001282 0.020662 34O 2pz -0.034325 -0.022139 0.032147 -0.047280 -0.026157 -0.039001 34O 2px 0.474274 0.087595 0.211395 -0.424408 -0.039053 -0.017169 34O 2py -0.117256 -0.053727 -0.079478 0.162688 0.018136 0.047383 34O 3pz -0.002564 0.037274 -0.317182 0.286989 0.007715 0.072836 34O 3px 0.603334 0.796839 0.136981 -1.423270 -0.198187 0.107256 34O 3py 0.099726 -0.172682 0.273135 -0.013387 0.144268 -0.226045 34O 1dz2 0.001405 0.001427 0.001012 -0.001536 0.001357 0.000465 34O 1dxz 0.000140 0.002575 -0.000440 0.001854 0.001483 0.002892 34O 1dyz 0.001340 -0.001064 -0.000260 -0.001390 -0.000418 -0.000678 34O 1dx2y2 -0.000967 0.000841 -0.001031 0.002324 0.000570 -0.000351 34O 1dxy 0.003717 0.003140 -0.001356 -0.003108 0.000672 -0.000821 34O 2dz2 -0.179114 0.066939 0.076877 0.117169 0.109925 0.009912 34O 2dxz 0.124798 0.129192 -0.015607 -0.005184 0.060164 0.001925 34O 2dyz 0.027494 -0.022070 0.019497 -0.131756 -0.114169 0.006020 34O 2dx2y2 0.052185 0.141151 0.029912 -0.056904 0.066422 0.037841 34O 2dxy -0.122290 0.023334 -0.108246 0.114135 0.008240 -0.027795 34O 1f0 0.004399 0.002588 -0.001630 -0.000598 0.001174 0.004013 34O 1f+1 -0.009328 -0.003678 -0.002012 0.009412 0.003699 -0.001658 34O 1f-1 0.003302 0.001954 0.001127 -0.001034 0.000157 0.000643 34O 1f+2 0.000908 -0.002315 0.002976 -0.002197 -0.000194 -0.002890 34O 1f-2 0.005142 0.002040 -0.000436 -0.001346 -0.000002 0.001155 34O 1f+3 -0.009670 -0.003307 -0.004718 0.011109 0.003498 -0.004476 34O 1f-3 0.006934 0.004277 0.001968 -0.007344 -0.001672 0.002807 35O 1s 0.003321 -0.001900 -0.000978 0.002900 -0.001096 -0.002778 35O 2s 0.008811 -0.006922 -0.005556 0.009459 -0.001266 -0.007035 35O 3s -0.020863 0.071387 0.085390 -0.083026 -0.038596 0.004748 35O 4s -0.088591 -0.227950 -0.363090 0.234388 0.297625 0.126336 35O 5s 0.143482 -1.669097 -0.924038 2.238440 0.214448 0.870834 35O 1pz 0.037794 -0.040692 -0.042393 0.033222 0.000306 0.016206 35O 1px -0.016762 0.003682 0.000574 -0.011696 -0.003773 0.015736 35O 1py -0.019758 -0.013193 0.024036 0.024200 -0.014578 0.024709 35O 2pz 0.006556 -0.085840 -0.041122 0.111555 0.014178 0.059017 35O 2px -0.039651 -0.221243 -0.235317 0.298175 0.190023 0.083046 35O 2py 0.022075 -0.180449 -0.095704 0.165784 0.070633 0.074552 35O 3pz 0.011200 0.161005 -0.150295 -0.238529 -0.323900 -0.147450 35O 3px 0.109193 -0.777663 -0.531334 1.103283 -0.060172 0.201966 35O 3py -0.011942 -0.119384 -0.472443 0.319782 -0.126191 0.062781 35O 1dz2 0.001297 -0.001359 0.000358 0.000093 -0.001513 -0.000397 35O 1dxz 0.000846 0.000443 0.002809 -0.001657 0.001193 -0.001869 35O 1dyz -0.001196 0.002141 0.003107 0.000152 0.000573 -0.002033 35O 1dx2y2 0.003956 -0.002427 -0.000934 -0.002626 -0.000368 0.002279 35O 1dxy -0.001038 0.003868 0.000305 -0.000960 0.000960 -0.002375 35O 2dz2 0.205428 -0.054710 -0.060210 -0.175406 -0.072501 -0.008109 35O 2dxz 0.086695 -0.163784 -0.070129 0.046531 0.036942 0.006928 35O 2dyz -0.090267 0.068853 0.076011 0.009232 0.037568 -0.005345 35O 2dx2y2 0.161982 -0.167135 -0.046598 -0.072327 -0.098484 0.033616 35O 2dxy -0.027105 -0.001769 -0.151987 0.051790 -0.009452 0.029711 35O 1f0 -0.000763 0.001840 0.003244 -0.002521 -0.001084 0.000465 35O 1f+1 -0.000714 0.005345 0.005805 -0.005976 -0.002154 0.000147 35O 1f-1 -0.001531 0.004482 0.003867 -0.004206 -0.004028 0.000931 35O 1f+2 -0.001211 -0.000543 -0.004609 0.003476 0.002098 0.001200 35O 1f-2 -0.000641 0.000146 0.000081 0.002498 0.000716 -0.000365 35O 1f+3 0.002069 -0.002065 0.005408 -0.002738 -0.001554 0.003747 35O 1f-3 -0.001552 0.007438 0.008269 -0.008083 -0.002421 -0.001244 324 325 326 327 328 329 1.61905 1.63058 1.63727 1.64518 1.64644 1.65966 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000761 -0.000367 -0.001734 0.000368 -0.000890 -0.000564 0Cu 2s -0.007275 0.001004 -0.001844 -0.000938 0.001279 0.001172 0Cu 3s -0.002051 -0.003264 -0.026373 0.003387 -0.009840 -0.005640 0Cu 4s 0.074814 -0.006027 0.068168 0.005045 0.002810 -0.003672 0Cu 5s -1.166463 0.080963 -1.078901 -0.035348 -0.043914 0.027836 0Cu 6s 0.351393 0.018292 0.257252 0.057862 -0.068671 -0.064892 0Cu 1pz 0.002781 -0.002491 -0.000505 0.006402 0.010581 0.005746 0Cu 1px -0.010730 0.000392 0.000309 -0.001264 0.002956 0.001647 0Cu 1py -0.002745 0.000063 -0.004089 0.011717 -0.002559 -0.003415 0Cu 2pz -0.009524 0.008784 0.001742 -0.021999 -0.041930 -0.023235 0Cu 2px 0.037967 -0.001389 0.001344 0.005502 -0.011641 -0.007049 0Cu 2py 0.009753 -0.000007 0.015488 -0.046255 0.006909 0.013076 0Cu 3pz 0.009389 -0.009385 -0.002118 0.018901 0.087960 0.053560 0Cu 3px -0.049747 0.001452 -0.027549 -0.015450 0.023240 0.019528 0Cu 3py -0.012417 -0.002149 -0.028619 0.095732 0.011832 -0.024002 0Cu 1dz2 0.000303 -0.052007 0.009361 -0.007281 0.001048 0.009523 0Cu 1dxz -0.004809 -0.024014 0.004870 -0.004256 0.007286 -0.014609 0Cu 1dyz -0.003180 0.020457 -0.002847 0.004326 0.002995 0.003568 0Cu 1dx2y2 0.002297 -0.036242 -0.011999 -0.004760 -0.006990 -0.011658 0Cu 1dxy 0.007692 -0.011896 0.006302 0.001400 -0.012585 -0.001050 0Cu 2dz2 -0.005214 -0.024390 -0.001717 -0.004807 0.007375 0.004750 0Cu 2dxz -0.007035 -0.009745 -0.000805 0.002003 -0.006422 -0.002532 0Cu 2dyz -0.000350 0.003517 -0.000218 0.009350 -0.001217 0.010734 0Cu 2dx2y2 0.011037 -0.018098 0.002663 0.004433 -0.006541 -0.003468 0Cu 2dxy 0.003770 -0.003867 0.000015 -0.009193 -0.010693 0.004439 0Cu 3dz2 0.047778 0.257669 -0.005386 0.032460 -0.050011 -0.091134 0Cu 3dxz 0.073482 0.101689 -0.001802 0.003814 0.027321 0.070626 0Cu 3dyz 0.018447 -0.038846 0.012253 -0.084868 0.016155 -0.126074 0Cu 3dx2y2 -0.103505 0.185752 -0.006098 -0.022706 0.066922 0.047982 0Cu 3dxy -0.053090 0.054925 -0.028263 0.060525 0.102485 -0.051702 0Cu 4pz -0.075329 -0.018711 -0.014766 0.049181 -0.327852 -0.132887 0Cu 4px 0.462820 -0.002580 0.569619 0.042999 -0.056954 -0.044827 0Cu 4py 0.015940 0.034417 0.090498 -0.338845 -0.109042 0.087918 0Cu 4dz2 -0.573861 0.176524 -0.639801 0.008645 0.273360 -0.203170 0Cu 4dxz -0.714608 0.133364 -0.795223 -0.311523 -0.369879 -0.105314 0Cu 4dyz -0.089591 0.075198 -0.086067 -0.159820 0.185375 -1.392809 0Cu 4dx2y2 1.145841 -0.006300 1.509889 0.191506 -0.042761 -0.339244 0Cu 4dxy 0.178844 0.111085 0.353246 -0.418908 0.267285 -0.379054 0Cu 1f0 0.002388 -0.001214 0.000164 0.002887 -0.001942 -0.002182 0Cu 1f+1 -0.001573 0.001198 -0.000120 0.000278 -0.000272 -0.001002 0Cu 1f-1 -0.000244 0.000465 -0.001066 0.004508 0.004749 -0.000382 0Cu 1f+2 -0.001833 0.000821 0.000604 0.002222 -0.004108 -0.000720 0Cu 1f-2 -0.000752 -0.001586 -0.000161 0.003662 0.000512 -0.000024 0Cu 1f+3 -0.003248 -0.001414 -0.000644 -0.001519 0.001953 0.000132 0Cu 1f-3 -0.001364 -0.000016 0.000278 -0.000547 -0.000071 -0.000610 1Cu 1s 0.000822 0.000417 -0.001813 -0.000355 0.000766 0.000660 1Cu 2s -0.007398 -0.000760 -0.001633 0.000946 -0.001446 -0.001422 1Cu 3s -0.001437 0.004353 -0.027082 -0.003209 0.007893 0.006506 1Cu 4s 0.074998 0.001609 0.067061 -0.005465 0.002597 0.004726 1Cu 5s -1.163417 -0.012447 -1.068255 0.041662 -0.041786 -0.041434 1Cu 6s 0.364840 -0.036737 0.257392 -0.057915 0.088274 0.064427 1Cu 1pz -0.003345 -0.002354 -0.000962 0.006473 0.010894 0.005571 1Cu 1px 0.010402 0.000144 -0.000886 -0.001282 0.003162 0.002463 1Cu 1py 0.003089 -0.000112 0.004491 0.011737 -0.002176 -0.003538 1Cu 2pz 0.011589 0.008273 0.003827 -0.022190 -0.043150 -0.022710 1Cu 2px -0.036800 -0.000438 0.000783 0.005602 -0.012557 -0.009741 1Cu 2py -0.011010 0.000646 -0.016796 -0.046333 0.005453 0.013558 1Cu 3pz -0.012259 -0.008489 -0.007444 0.018438 0.090606 0.053735 1Cu 3px 0.048331 -0.000587 0.024344 -0.015959 0.026352 0.020883 1Cu 3py 0.014138 -0.003310 0.029002 0.095884 0.014585 -0.024948 1Cu 1dz2 0.001329 0.051737 0.011277 0.007337 -0.000497 -0.010818 1Cu 1dxz -0.005250 0.023911 0.005573 0.003921 -0.006614 0.014107 1Cu 1dyz -0.003805 -0.018217 -0.004069 -0.004304 -0.003210 -0.002951 1Cu 1dx2y2 0.003907 0.036605 -0.011061 0.004579 0.006162 0.012762 1Cu 1dxy 0.009066 0.012151 0.006278 -0.001304 0.013894 0.001199 1Cu 2dz2 -0.004749 0.024626 -0.000578 0.004922 -0.007728 -0.005108 1Cu 2dxz -0.007466 0.009947 -0.001525 -0.002087 0.006433 0.001895 1Cu 2dyz -0.000322 -0.002874 -0.001092 -0.009260 0.001151 -0.010464 1Cu 2dx2y2 0.011974 0.017654 0.003298 -0.004555 0.006979 0.004201 1Cu 2dxy 0.004204 0.003952 -0.000634 0.009317 0.010798 -0.004055 1Cu 3dz2 0.042667 -0.257782 -0.015208 -0.033201 0.051765 0.096940 1Cu 3dxz 0.077613 -0.104011 0.001943 -0.002029 -0.029452 -0.066047 1Cu 3dyz 0.017406 0.032855 0.021612 0.085133 -0.015080 0.122684 1Cu 3dx2y2 -0.113790 -0.182339 -0.011950 0.024367 -0.069257 -0.053895 1Cu 3dxy -0.059749 -0.053856 -0.023692 -0.061072 -0.107987 0.049538 1Cu 4pz 0.072668 -0.025089 0.030642 0.058014 -0.339651 -0.132735 1Cu 4px -0.461138 0.028308 -0.565795 0.049792 -0.103780 -0.028932 1Cu 4py -0.012975 0.038641 -0.082164 -0.337937 -0.115665 0.087823 1Cu 4dz2 -0.582274 -0.163356 -0.616015 -0.016008 -0.318323 0.195749 1Cu 4dxz -0.710804 -0.077863 -0.795198 0.321208 0.300279 0.094753 1Cu 4dyz -0.085233 -0.138479 -0.035489 0.140778 -0.178562 1.412108 1Cu 4dx2y2 1.152668 -0.082666 1.492397 -0.204713 0.167120 0.326610 1Cu 4dxy 0.172986 -0.154138 0.372261 0.405192 -0.250913 0.384264 1Cu 1f0 -0.002344 -0.001159 -0.000013 0.002935 -0.002024 -0.002330 1Cu 1f+1 0.001586 0.001180 0.000167 0.000289 -0.000257 -0.000922 1Cu 1f-1 0.000202 0.000422 0.000647 0.004455 0.004944 -0.000424 1Cu 1f+2 0.001984 0.000732 -0.000179 0.002285 -0.004242 -0.000583 1Cu 1f-2 0.000741 -0.001550 0.000129 0.003687 0.000544 0.000060 1Cu 1f+3 0.003139 -0.001503 0.000360 -0.001555 0.002076 0.000276 1Cu 1f-3 0.001377 -0.000075 -0.000292 -0.000564 -0.000074 -0.000551 2C 1s -0.007945 -0.000177 0.012359 -0.001623 0.020777 0.004115 2C 2s -0.025604 -0.000594 0.037454 -0.005670 0.064708 0.013204 2C 3s 0.096099 0.005113 -0.570115 0.083316 -0.698230 -0.109070 2C 4s 0.307716 -0.004441 1.866391 -0.244440 1.680338 0.192326 2C 5s 0.209048 0.094092 -3.565443 0.344697 -4.221363 -0.546636 2C 1pz 0.217663 0.123217 0.081882 -0.018114 -0.144367 -0.065168 2C 1px 0.148839 -0.260334 -0.035358 0.021266 -0.165797 -0.037386 2C 1py -0.213139 -0.078410 0.184086 -0.160338 0.290285 0.089733 2C 2pz -0.449663 -0.443142 0.002599 -0.038739 0.508511 0.224126 2C 2px -0.465529 0.972760 0.174450 -0.115344 0.595516 0.084774 2C 2py 0.945144 0.289847 -0.514392 0.535892 -1.055594 -0.333747 2C 3pz 0.311794 0.134906 -0.555731 0.124891 -0.967495 -0.149639 2C 3px 0.251366 -0.251674 -0.194684 0.041659 -0.365124 -0.222303 2C 3py -0.496913 -0.064607 -0.240770 -0.180871 0.030824 0.126136 2C 1dz2 0.022452 0.001788 -0.010026 0.013064 -0.025128 -0.007650 2C 1dxz 0.024719 -0.003331 -0.011357 0.009769 -0.027894 -0.011530 2C 1dyz -0.027258 0.009049 0.005400 0.001354 0.030642 0.006118 2C 1dx2y2 -0.006483 0.015151 0.000119 -0.001000 0.011366 0.005749 2C 1dxy -0.014789 -0.034337 0.000053 -0.004785 0.015522 0.007148 2C 2dz2 0.109302 0.003877 -0.100589 0.096910 -0.118419 0.018125 2C 2dxz 0.213862 -0.017185 -0.159898 0.089663 -0.261095 -0.135565 2C 2dyz -0.230789 0.085719 0.018341 0.008279 0.300910 0.106020 2C 2dx2y2 -0.152885 0.174369 0.129241 -0.099582 0.200444 0.049927 2C 2dxy -0.162460 -0.362477 0.046871 -0.100884 0.185208 0.004147 2C 1f0 0.027030 0.036362 0.010618 0.009717 -0.005001 -0.004869 2C 1f+1 -0.006584 -0.030081 0.010835 -0.006451 0.022524 0.005299 2C 1f-1 0.048859 -0.012958 0.061292 -0.009808 0.011459 -0.010112 2C 1f+2 0.025828 -0.016610 -0.047379 0.018666 -0.062027 -0.010492 2C 1f-2 0.034384 0.007551 0.040283 -0.003694 0.008869 -0.010306 2C 1f+3 -0.003102 0.020935 -0.027691 0.007510 -0.019423 -0.007264 2C 1f-3 -0.025621 0.007235 0.047116 -0.019409 0.064355 0.010516 3C 1s -0.005633 0.002501 0.012508 -0.019460 -0.001681 0.005545 3C 2s -0.018185 0.007798 0.038213 -0.060721 -0.005717 0.017218 3C 3s 0.019032 -0.076001 -0.571105 0.647367 0.065714 -0.153959 3C 4s 0.466075 0.141153 1.825427 -1.527591 -0.172400 0.308528 3C 5s -0.319740 -0.429236 -3.618382 3.858220 0.375237 -0.852606 3C 1pz -0.123603 -0.092787 0.218186 -0.286206 -0.158705 0.045355 3C 1px -0.091391 0.272399 0.077656 -0.103579 -0.056251 0.003792 3C 1py -0.218696 0.039773 -0.028462 -0.201481 -0.014418 0.064925 3C 2pz 0.614023 0.319953 -0.645365 1.045375 0.543980 -0.191940 3C 2px 0.417851 -1.022335 -0.214577 0.401049 0.154477 0.008789 3C 2py 0.458407 -0.134203 -0.166733 0.700442 0.130097 -0.168696 3C 3pz -0.370433 -0.121455 -0.146398 -0.098306 -0.199854 -0.015023 3C 3px -0.259589 0.252012 -0.196440 0.081865 -0.089296 0.123742 3C 3py -0.213272 0.137212 0.631414 -0.964211 -0.186993 0.236863 3C 1dz2 -0.001256 -0.020381 0.002839 -0.002407 -0.004884 -0.000673 3C 1dxz 0.000350 0.028939 -0.000555 0.006485 0.006051 -0.001676 3C 1dyz 0.027568 0.003052 -0.006434 0.034410 0.004697 -0.009498 3C 1dx2y2 -0.024993 0.014918 0.017849 -0.036905 -0.015495 0.011337 3C 1dxy -0.001240 0.002911 -0.004183 0.002237 -0.005956 -0.003587 3C 2dz2 0.092736 -0.253303 -0.036554 0.085947 0.044210 -0.052354 3C 2dxz 0.025314 0.279268 -0.130969 0.143427 0.073581 0.029954 3C 2dyz 0.188530 0.043625 -0.107452 0.360572 0.054050 -0.055647 3C 2dx2y2 -0.212132 0.144934 0.223051 -0.299429 -0.167787 0.073951 3C 2dxy 0.028338 0.047559 0.033078 0.037297 0.001941 -0.086092 3C 1f0 -0.037734 0.024765 -0.012563 -0.021940 -0.005465 0.006722 3C 1f+1 -0.010697 -0.014027 0.055597 -0.060894 -0.020060 0.013595 3C 1f-1 0.031149 -0.012531 -0.005983 0.025981 0.011730 -0.006367 3C 1f+2 -0.043487 -0.002773 -0.056233 0.013563 0.001928 0.008194 3C 1f-2 0.002939 0.007797 -0.046714 0.044377 0.014676 -0.006837 3C 1f+3 0.013739 0.045052 0.047587 -0.030606 -0.005768 0.001980 3C 1f-3 -0.000672 0.013262 -0.007330 0.017372 0.001354 0.000567 4C 1s -0.025004 -0.000779 -0.025816 0.002114 -0.007042 0.003564 4C 2s -0.078793 -0.001991 -0.084682 0.005527 -0.026295 0.011227 4C 3s 1.041156 -0.019143 1.320469 -0.009492 0.531695 -0.234918 4C 4s -3.299850 0.237413 -4.514549 -0.501942 -2.157103 1.014512 4C 5s -0.027775 0.087627 2.067730 -0.296909 1.981480 0.687415 4C 1pz 0.014843 0.003110 -0.068136 -0.063870 0.004271 0.052772 4C 1px -0.005262 0.032996 0.009157 -0.065351 0.032794 0.053458 4C 1py 0.139623 -0.010112 -0.012214 0.201729 -0.227922 -0.112199 4C 2pz -0.320316 -0.009490 -0.346661 0.126182 -0.126729 0.263850 4C 2px -0.205848 -0.001211 -0.534207 0.024575 -0.019531 -0.410686 4C 2py -0.651404 0.036264 -0.378099 -0.390899 0.428308 0.290941 4C 3pz 0.219250 0.248746 -1.337160 0.027769 -2.046347 -0.299187 4C 3px -0.073166 -0.308901 -0.313372 0.221806 -0.471180 0.583588 4C 3py 0.331406 0.022497 -0.733380 0.050925 -1.407652 -0.030042 4C 1dz2 -0.022415 -0.006085 0.012394 0.006321 0.022894 -0.003891 4C 1dxz -0.005646 0.003176 0.016850 0.007757 0.022384 -0.001630 4C 1dyz 0.009320 0.001974 -0.010261 0.010100 -0.013340 -0.004315 4C 1dx2y2 -0.018427 0.005620 -0.000791 -0.015590 -0.008246 0.001499 4C 1dxy -0.008799 -0.002929 -0.011827 -0.003690 -0.011757 0.005293 4C 2dz2 -0.044022 -0.027069 0.236404 0.002400 0.140033 0.104286 4C 2dxz 0.003363 0.030361 0.164057 -0.127198 0.245364 -0.309165 4C 2dyz -0.072006 -0.078401 -0.156332 0.000048 -0.100627 -0.008270 4C 2dx2y2 -0.207049 -0.107483 -0.399453 0.032963 -0.232616 0.080529 4C 2dxy -0.166917 0.317322 -0.344820 0.013050 -0.108206 -0.115171 4C 1f0 0.029012 -0.005865 0.016103 0.004099 0.000834 -0.011668 4C 1f+1 0.053616 0.002414 0.052143 0.008516 0.010854 -0.016703 4C 1f-1 -0.002018 0.005276 0.006767 0.020359 0.023451 0.006819 4C 1f+2 -0.021175 0.005644 -0.040109 -0.004376 -0.028934 0.021125 4C 1f-2 -0.009393 -0.017179 -0.005923 0.000178 0.011424 0.001233 4C 1f+3 0.000117 -0.020029 -0.003901 0.007060 -0.007427 0.007378 4C 1f-3 0.032905 -0.007788 0.062279 -0.005035 0.022252 -0.002967 5C 1s -0.024137 0.000047 -0.025007 0.004775 -0.000023 0.001624 5C 2s -0.076407 -0.000314 -0.082217 0.018989 -0.001400 0.004303 5C 3s 1.045240 0.037471 1.318875 -0.459507 0.149546 -0.093632 5C 4s -3.365918 -0.187909 -4.563949 1.988196 -1.152502 0.305342 5C 5s 0.026374 0.104518 2.112812 -1.759854 -0.493074 0.740051 5C 1pz 0.078913 -0.028573 -0.014271 0.246397 0.215517 0.033421 5C 1px 0.005238 -0.035154 -0.050524 0.058719 0.039380 -0.017623 5C 1py -0.029259 -0.001547 0.053248 0.029576 0.093856 0.018812 5C 2pz -0.546910 0.053312 -0.392394 -0.481735 -0.462328 -0.073165 5C 2px 0.083252 -0.000252 0.289663 0.068915 -0.156810 0.505773 5C 2py 0.427888 0.041876 0.586411 -0.134605 -0.014150 -0.083762 5C 3pz -0.040076 -0.235035 -0.748174 1.158640 -0.038221 0.039805 5C 3px 0.211403 0.134823 -0.223811 0.715899 0.265833 -0.727155 5C 3py 0.236052 0.320016 1.522072 -1.895776 -0.027087 0.156488 5C 1dz2 0.025694 -0.003993 0.000103 0.002659 0.008133 -0.003499 5C 1dxz 0.008270 0.005223 -0.000560 -0.007062 0.010592 -0.003656 5C 1dyz -0.003506 0.001838 0.015425 -0.016882 -0.004969 0.004738 5C 1dx2y2 0.011035 -0.003847 -0.019260 0.028306 -0.014048 -0.010598 5C 1dxy 0.000111 0.006598 -0.003658 0.005789 -0.010891 -0.000990 5C 2dz2 0.206073 0.191015 0.237468 -0.124076 0.054935 -0.138548 5C 2dxz 0.165353 -0.228417 0.290781 -0.123496 -0.015329 0.049511 5C 2dyz 0.162436 -0.046483 0.303617 -0.116562 -0.028808 0.103492 5C 2dx2y2 -0.074281 -0.159283 -0.403048 0.353528 -0.054864 0.183626 5C 2dxy -0.049629 -0.050795 -0.149055 -0.031415 0.058653 -0.226256 5C 1f0 0.026740 -0.013179 0.035927 0.003287 -0.009821 -0.003485 5C 1f+1 0.016013 0.016234 0.037156 -0.022605 0.000769 -0.012953 5C 1f-1 0.009017 0.010279 -0.003178 0.009101 -0.001693 -0.002306 5C 1f+2 0.004810 0.012245 -0.007911 0.020096 -0.005981 -0.010887 5C 1f-2 -0.030788 -0.013111 -0.052987 0.020981 -0.014866 -0.009666 5C 1f+3 0.030368 -0.004656 0.036304 -0.025732 0.018683 -0.011576 5C 1f-3 -0.052581 0.002489 -0.047573 0.005547 -0.016976 0.008781 6C 1s -0.024011 0.000926 -0.024805 -0.004600 -0.002044 -0.001803 6C 2s -0.075973 0.003385 -0.081613 -0.018446 -0.005381 -0.004896 6C 3s 1.037351 -0.074250 1.317672 0.453072 -0.040572 0.102340 6C 4s -3.336425 0.293211 -4.600352 -1.971130 0.775067 -0.319709 6C 5s 0.026991 -0.304212 2.069845 1.720797 0.657093 -0.707903 6C 1pz -0.079004 -0.027027 0.000685 0.246793 0.216624 0.038697 6C 1px -0.006811 -0.036401 0.046999 0.061291 0.042121 -0.018139 6C 1py 0.030377 -0.005784 -0.057250 0.029729 0.089789 0.021559 6C 2pz 0.542120 0.030216 0.412085 -0.478605 -0.429566 -0.087196 6C 2px -0.098195 0.027683 -0.281081 0.038500 -0.175686 0.527956 6C 2py -0.415940 0.068152 -0.572761 -0.132799 -0.063484 -0.090164 6C 3pz 0.046232 -0.100078 0.758742 1.183647 0.029692 0.073659 6C 3px -0.185087 0.239850 0.214532 0.723002 0.279680 -0.692350 6C 3py -0.244514 0.108623 -1.522910 -1.929021 -0.154871 0.111356 6C 1dz2 0.025864 0.003436 0.001031 -0.002674 -0.007870 0.003096 6C 1dxz 0.008323 -0.005291 -0.000081 0.006949 -0.010789 0.003449 6C 1dyz -0.003651 -0.001457 0.014906 0.017052 0.006245 -0.004135 6C 1dx2y2 0.011291 0.003768 -0.019743 -0.028081 0.012496 0.010359 6C 1dxy 0.000003 -0.006325 -0.004780 -0.006006 0.010385 0.001143 6C 2dz2 0.197937 -0.182824 0.234528 0.121331 -0.035587 0.142985 6C 2dxz 0.169501 0.234606 0.291447 0.126820 0.042900 -0.045989 6C 2dyz 0.169554 0.041199 0.304324 0.122663 0.053989 -0.101121 6C 2dx2y2 -0.055414 0.139567 -0.392036 -0.346358 0.020759 -0.198084 6C 2dxy -0.054145 0.050583 -0.139531 0.019867 -0.071270 0.224528 6C 1f0 -0.026818 -0.011536 -0.035189 0.003123 -0.012807 -0.003381 6C 1f+1 -0.014645 0.016605 -0.035860 -0.022083 -0.002119 -0.013769 6C 1f-1 -0.008583 0.010588 0.003830 0.009087 -0.001345 -0.001855 6C 1f+2 -0.004012 0.012323 0.009040 0.020583 -0.005165 -0.010937 6C 1f-2 0.030121 -0.014644 0.052937 0.021166 -0.010619 -0.009865 6C 1f+3 -0.030698 -0.004172 -0.038023 -0.025111 0.015669 -0.012404 6C 1f-3 0.052255 0.000866 0.048361 0.005462 -0.012905 0.008706 7C 1s -0.024853 0.002914 -0.025965 -0.001857 0.004901 -0.003815 7C 2s -0.078348 0.008968 -0.085451 -0.004660 0.019268 -0.011999 7C 3s 1.040697 -0.095806 1.349685 -0.005287 -0.422485 0.239857 7C 4s -3.311546 0.166593 -4.650719 0.556943 1.782232 -1.016559 7C 5s -0.024469 -0.046099 2.210150 0.295539 -1.808292 -0.722217 7C 1pz -0.013983 -0.006048 0.069541 -0.065491 0.010761 0.052667 7C 1px 0.007271 0.029776 -0.010288 -0.064098 0.027376 0.053940 7C 1py -0.139238 -0.004707 0.027232 0.200938 -0.226031 -0.117349 7C 2pz 0.314355 -0.039840 0.349121 0.132918 -0.120589 0.257431 7C 2px 0.203492 -0.013103 0.519721 -0.001799 0.073539 -0.407611 7C 2py 0.647008 -0.009569 0.342422 -0.396393 0.461950 0.297316 7C 3pz -0.206442 -0.078712 1.499054 -0.029634 -1.948071 -0.354552 7C 3px 0.076594 -0.375795 0.379406 0.209593 -0.424515 0.586764 7C 3py -0.322796 -0.179557 0.855331 0.012573 -1.342805 -0.069414 7C 1dz2 -0.021866 0.006733 0.014080 -0.006721 -0.021701 0.003685 7C 1dxz -0.005826 -0.003675 0.018761 -0.007405 -0.021504 0.001193 7C 1dyz 0.009029 -0.001459 -0.011183 -0.009655 0.012176 0.004036 7C 1dx2y2 -0.018690 -0.004332 -0.001133 0.016034 0.007751 -0.001763 7C 1dxy -0.008596 0.004105 -0.012647 0.003454 0.011214 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-0.004680 32O 1f-2 0.000062 0.002683 0.005945 -0.007548 0.007228 -0.029421 32O 1f+3 0.000661 0.000118 -0.004777 0.001800 -0.000907 0.004017 32O 1f-3 -0.001280 -0.001416 -0.004547 0.004042 -0.004433 0.014943 33O 1s 0.003274 0.001967 -0.000773 -0.001672 0.002610 -0.000658 33O 2s 0.009436 0.004615 -0.001415 -0.003290 0.007087 -0.000141 33O 3s -0.054071 0.003750 -0.032284 -0.012250 -0.003954 -0.040415 33O 4s 0.030412 -0.156028 0.145091 0.188704 -0.126223 0.206438 33O 5s 1.275306 0.035724 1.703355 -0.319155 -1.058827 1.000009 33O 1pz -0.027816 -0.012264 -0.002972 0.022028 -0.024776 -0.005841 33O 1px 0.007604 0.003935 0.000940 -0.014030 -0.014660 -0.025347 33O 1py -0.025241 0.034033 -0.003282 0.008225 -0.007033 -0.021348 33O 2pz 0.103391 -0.045709 0.225435 0.009433 -0.184601 0.136296 33O 2px -0.171910 0.068413 -0.193342 -0.042959 0.112103 -0.183592 33O 2py 0.004857 -0.000685 0.034903 0.001897 -0.063638 -0.001623 33O 3pz 0.359712 0.058447 0.172212 -0.289754 -0.005567 -0.017553 33O 3px -0.279501 -0.113751 -0.532997 0.303973 0.526539 -0.101579 33O 3py 0.090641 0.239209 0.035788 0.051730 0.091813 -0.016322 33O 1dz2 0.002736 0.000565 -0.002051 0.001020 0.001765 -0.000802 33O 1dxz -0.001596 0.000342 0.000048 -0.001943 -0.003568 0.003081 33O 1dyz 0.000699 -0.001981 -0.002144 -0.001941 0.002516 -0.000555 33O 1dx2y2 -0.001419 0.001105 0.000116 0.000766 0.000335 -0.001447 33O 1dxy -0.000759 0.001374 -0.000402 0.001441 -0.002066 -0.000038 33O 2dz2 0.114284 0.013573 -0.083031 -0.024433 0.140281 0.057931 33O 2dxz -0.065273 0.148049 -0.140169 -0.059476 0.093463 -0.079259 33O 2dyz -0.068304 0.024470 -0.015991 0.107349 0.069011 0.027076 33O 2dx2y2 0.047739 0.201941 -0.019449 -0.048266 0.046060 0.094685 33O 2dxy 0.003760 -0.154557 -0.077998 -0.003354 0.041465 -0.026006 33O 1f0 -0.004784 0.005653 -0.003001 0.001566 0.001004 -0.002121 33O 1f+1 -0.007841 0.002344 -0.006866 0.000568 0.000837 -0.002900 33O 1f-1 -0.001296 0.000170 -0.000675 -0.000605 -0.001811 -0.001077 33O 1f+2 0.009081 0.001561 0.008305 0.000049 -0.002671 0.005749 33O 1f-2 0.001467 0.001650 -0.000297 -0.001547 0.002735 0.001261 33O 1f+3 0.002621 0.003017 0.003406 -0.000636 -0.002879 0.002844 33O 1f-3 -0.001174 -0.001760 -0.003956 -0.003856 0.001620 0.001435 34O 1s 0.003183 0.002672 -0.000277 -0.003514 -0.000628 -0.000009 34O 2s 0.009278 0.006635 0.000250 -0.009122 -0.001426 0.001773 34O 3s -0.054706 -0.003403 -0.042835 0.001459 0.003559 -0.045385 34O 4s 0.048469 -0.157328 0.180719 0.186510 0.059760 0.206083 34O 5s 1.244103 0.101695 1.706230 1.025744 -0.631631 0.860049 34O 1pz -0.013766 0.033170 0.012555 0.011770 0.013591 -0.007728 34O 1px -0.013490 -0.004369 0.012741 0.008661 0.007701 0.029466 34O 1py 0.010901 0.009591 0.008954 -0.022401 -0.018602 0.019851 34O 2pz -0.008805 0.006331 0.005143 0.034105 0.009130 -0.022380 34O 2px 0.210867 -0.072911 0.325448 0.213886 -0.057994 0.207080 34O 2py -0.018327 0.013399 -0.111779 -0.111709 0.026388 -0.017821 34O 3pz -0.037160 0.209079 -0.180547 -0.095688 0.131735 0.005225 34O 3px 0.287875 0.102807 0.303603 0.468447 -0.346079 -0.127771 34O 3py -0.061743 0.005818 0.200980 0.263923 -0.018247 0.114427 34O 1dz2 -0.000808 -0.001082 0.000877 0.002015 -0.001393 0.001615 34O 1dxz 0.001088 -0.002082 0.000812 -0.002970 -0.002321 -0.000718 34O 1dyz 0.000388 0.000947 0.001333 0.001364 0.000751 0.000215 34O 1dx2y2 0.000292 -0.000338 0.001238 -0.002714 0.002284 -0.001724 34O 1dxy -0.003376 -0.000308 0.001743 0.003296 -0.001938 0.000297 34O 2dz2 -0.112420 -0.228631 0.023676 0.077609 0.092170 -0.097271 34O 2dxz -0.042998 0.115881 0.065336 0.032148 0.039196 -0.011138 34O 2dyz 0.078721 0.050069 0.030527 0.066273 -0.074571 -0.041082 34O 2dx2y2 -0.010171 -0.076224 0.154579 0.142356 0.018790 0.059710 34O 2dxy -0.067874 0.147308 0.002349 0.049504 -0.035911 -0.077937 34O 1f0 0.000234 -0.000061 -0.001151 -0.001100 -0.003520 0.000857 34O 1f+1 -0.005441 -0.004191 -0.007526 -0.005147 0.000186 -0.003348 34O 1f-1 0.000655 0.002822 0.001327 0.000853 0.000520 0.000309 34O 1f+2 -0.001479 -0.000935 -0.000092 0.001263 0.003443 -0.000665 34O 1f-2 0.002843 0.002341 0.002745 -0.001243 0.001336 0.001076 34O 1f+3 -0.007933 0.003152 -0.007395 -0.002479 0.001698 -0.004312 34O 1f-3 0.006159 -0.002883 0.005172 -0.000033 -0.000667 0.001453 35O 1s 0.003717 -0.001986 0.000467 -0.001484 0.003572 0.000541 35O 2s 0.011718 -0.005153 0.004166 -0.003248 0.010221 0.001748 35O 3s -0.083644 0.009650 -0.094560 -0.000935 -0.027392 -0.007439 35O 4s 0.143388 0.082351 0.353573 0.124229 -0.061124 -0.038372 35O 5s 1.629989 -0.207129 2.420518 -0.636415 -0.593216 -0.089861 35O 1pz -0.025709 -0.001741 -0.001070 0.020738 -0.037391 0.005279 35O 1px -0.009552 0.022029 0.018425 0.010036 0.001881 -0.020776 35O 1py -0.032033 -0.028319 0.007548 0.004186 -0.003912 -0.008642 35O 2pz -0.011290 -0.000629 0.091707 -0.029698 -0.089101 -0.014829 35O 2px 0.257282 0.030996 0.417193 -0.046048 -0.074573 -0.089816 35O 2py 0.106723 0.006516 0.198797 -0.019581 -0.080029 -0.048018 35O 3pz 0.198322 -0.034642 -0.155913 0.155003 0.284496 0.392271 35O 3px 0.651950 -0.035073 0.857254 -0.334237 -0.373229 0.520730 35O 3py 0.297569 -0.295940 0.314017 -0.013333 -0.125405 0.329486 35O 1dz2 0.001192 -0.000143 -0.000384 -0.002073 -0.000265 0.000339 35O 1dxz 0.002102 -0.000485 -0.003435 0.000342 0.002335 -0.001426 35O 1dyz 0.001263 0.001161 -0.003018 -0.000496 0.002584 -0.000331 35O 1dx2y2 -0.002013 -0.003205 -0.002507 0.003230 -0.000903 -0.001115 35O 1dxy 0.000502 0.001082 -0.002138 0.000393 0.003310 0.000480 35O 2dz2 0.034842 -0.150404 -0.203722 -0.085186 0.172603 0.028243 35O 2dxz 0.108515 0.053225 0.015667 -0.007124 0.048037 0.006922 35O 2dyz -0.049129 0.136306 -0.014926 0.137764 0.080696 0.009802 35O 2dx2y2 0.145593 0.039482 0.040570 -0.055632 0.070318 0.002219 35O 2dxy 0.081764 -0.187669 0.154270 -0.035328 0.042608 0.013392 35O 1f0 -0.003522 -0.002845 -0.002269 -0.000082 -0.001094 -0.000773 35O 1f+1 -0.010120 -0.002529 -0.010129 0.000518 -0.000981 -0.001474 35O 1f-1 -0.003802 -0.001182 -0.004318 -0.000447 0.000210 0.000127 35O 1f+2 0.003557 -0.003899 0.003766 0.001782 0.000871 0.001337 35O 1f-2 0.000930 0.001274 0.000550 -0.000635 -0.000384 -0.000301 35O 1f+3 -0.004571 0.000975 -0.001703 0.004628 -0.002277 -0.000553 35O 1f-3 -0.009556 0.003990 -0.013817 0.000916 0.003022 0.001131 330 331 332 333 334 335 1.66404 1.66503 1.72241 1.74956 1.75988 1.77587 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.002065 0.000117 -0.012794 0.000242 0.007979 0.000867 0Cu 2s -0.007588 -0.000389 0.023766 -0.000268 -0.021331 -0.001275 0Cu 3s 0.014974 0.000907 -0.132670 0.002819 0.072221 0.009540 0Cu 4s 0.051519 0.001951 -0.045305 -0.000949 0.139686 -0.002496 0Cu 5s -0.507092 0.040016 1.069565 -0.076442 -1.973319 -0.025420 0Cu 6s -0.126743 -0.031249 -0.545872 0.050424 0.332515 0.052934 0Cu 1pz 0.008851 0.006486 0.004528 0.013081 -0.006999 -0.011510 0Cu 1px -0.026519 -0.001196 -0.018613 0.005475 0.022817 -0.000460 0Cu 1py 0.000087 -0.000539 -0.008852 -0.002854 0.006067 -0.001496 0Cu 2pz -0.029573 -0.024835 -0.014998 -0.052107 0.023628 0.047888 0Cu 2px 0.087732 0.002725 0.065160 -0.021657 -0.076766 0.003855 0Cu 2py -0.002565 0.001996 0.033164 0.012666 -0.020259 0.006103 0Cu 3pz 0.020138 0.047757 0.004580 0.121832 -0.013756 -0.124447 0Cu 3px -0.047329 0.011320 -0.059376 0.049004 0.041793 -0.027139 0Cu 3py 0.025127 -0.003637 -0.053847 -0.043281 0.009074 -0.014492 0Cu 1dz2 -0.023832 -0.002520 0.040444 0.007820 0.012225 -0.008007 0Cu 1dxz -0.025956 -0.019095 0.060395 -0.012813 0.016923 0.000813 0Cu 1dyz 0.001800 -0.011098 0.008814 0.003040 0.004170 0.020348 0Cu 1dx2y2 0.038580 -0.005126 -0.089964 -0.004970 -0.026892 0.012784 0Cu 1dxy 0.004744 -0.005187 -0.026956 0.003313 -0.010549 0.012641 0Cu 2dz2 -0.012919 -0.005033 0.014696 0.008047 0.018995 -0.003555 0Cu 2dxz -0.019689 -0.000546 0.024493 -0.012880 0.026609 0.007374 0Cu 2dyz -0.001705 0.000241 0.002998 0.000396 0.005227 0.015694 0Cu 2dx2y2 0.025488 0.002135 -0.035532 -0.006348 -0.039451 0.007933 0Cu 2dxy 0.009541 0.000848 -0.011686 0.007239 -0.016216 0.007066 0Cu 3dz2 0.122560 0.025700 -0.193321 -0.109671 -0.187265 -0.015245 0Cu 3dxz 0.164085 0.058331 -0.304295 0.171362 -0.255381 -0.035392 0Cu 3dyz -0.001618 0.055633 -0.031249 0.000900 -0.050894 -0.305816 0Cu 3dx2y2 -0.215926 0.013059 0.444830 0.082610 0.381194 -0.111426 0Cu 3dxy -0.042382 0.017765 0.149994 -0.076121 0.165509 -0.137824 0Cu 4pz 0.017733 -0.118569 0.171082 -0.785152 -0.178194 0.820172 0Cu 4px -0.365303 -0.118199 -0.231129 -0.292837 0.636691 0.288670 0Cu 4py -0.179500 0.039927 0.144531 0.414352 0.194897 0.060158 0Cu 4dz2 -0.286265 -0.279033 -0.092411 0.011461 -0.464625 -0.288017 0Cu 4dxz -0.275296 -0.019333 -0.204430 0.218978 -0.704449 0.198208 0Cu 4dyz 0.009910 -1.559279 -0.000721 0.933809 -0.106781 -1.015649 0Cu 4dx2y2 0.184468 -0.217993 0.480586 0.258538 1.192689 -0.233196 0Cu 4dxy 0.190088 -0.498350 0.213378 0.253727 0.494218 -0.441053 0Cu 1f0 0.004326 -0.000992 -0.003479 -0.003651 0.001586 0.000454 0Cu 1f+1 -0.002537 -0.000766 0.001112 0.002228 -0.001794 -0.007236 0Cu 1f-1 0.001142 0.000322 -0.001556 0.003769 -0.000635 -0.004392 0Cu 1f+2 -0.004960 -0.001295 0.003757 -0.008735 -0.002323 0.009339 0Cu 1f-2 -0.000972 0.000424 -0.000671 -0.003618 -0.001792 -0.002748 0Cu 1f+3 -0.005458 -0.000517 0.004129 0.005334 -0.002702 -0.004069 0Cu 1f-3 -0.002925 -0.001084 0.000666 -0.000442 -0.002328 0.001340 1Cu 1s 0.001929 0.000014 0.012763 0.000046 -0.008072 -0.000929 1Cu 2s -0.007315 -0.000133 -0.023719 0.000004 0.021539 0.001415 1Cu 3s 0.013609 -0.000046 0.132330 0.000638 -0.073129 -0.010144 1Cu 4s 0.050825 0.000687 0.045318 -0.000139 -0.140596 0.001831 1Cu 5s -0.500109 0.056954 -1.066648 -0.073476 1.992901 0.040521 1Cu 6s -0.134452 -0.039813 0.544467 0.049942 -0.331575 -0.043532 1Cu 1pz -0.008885 -0.006424 0.004105 -0.013290 -0.007102 -0.011136 1Cu 1px 0.026481 0.001279 -0.018508 -0.004973 0.022843 -0.000414 1Cu 1py -0.000017 0.000429 -0.008734 0.002780 0.006112 -0.001252 1Cu 2pz 0.029790 0.024506 -0.013369 0.052669 0.024047 0.046287 1Cu 2px -0.087578 -0.003084 0.064897 0.019837 -0.076785 0.003753 1Cu 2py 0.002267 -0.001573 0.032693 -0.012465 -0.020471 0.004849 1Cu 3pz -0.021334 -0.046317 0.001195 -0.120621 -0.014895 -0.119811 1Cu 3px 0.046914 -0.010385 -0.060130 -0.046612 0.041125 -0.027484 1Cu 3py -0.024301 0.002849 -0.052665 0.043693 0.009948 -0.008692 1Cu 1dz2 -0.023290 -0.002018 -0.040363 0.009230 -0.012325 0.006923 1Cu 1dxz -0.025790 -0.018343 -0.061098 -0.011292 -0.017292 -0.001457 1Cu 1dyz 0.002110 -0.011573 -0.008936 0.003331 -0.004042 -0.019944 1Cu 1dx2y2 0.037422 -0.005058 0.090042 -0.007283 0.026987 -0.013301 1Cu 1dxy 0.004470 -0.004942 0.026787 0.002467 0.010563 -0.013033 1Cu 2dz2 -0.012560 -0.005093 -0.014614 0.008405 -0.018992 0.002924 1Cu 2dxz -0.019488 -0.000253 -0.025108 -0.011982 -0.027123 -0.007389 1Cu 2dyz -0.001350 -0.000267 -0.003030 0.000513 -0.005176 -0.015823 1Cu 2dx2y2 0.024899 0.002208 0.035661 -0.007308 0.039681 -0.007903 1Cu 2dxy 0.009649 0.000753 0.012002 0.006967 0.016546 -0.005906 1Cu 3dz2 0.117330 0.025811 0.191538 -0.116631 0.187631 0.024268 1Cu 3dxz 0.163282 0.054897 0.311284 0.161532 0.260580 0.035734 1Cu 3dyz -0.007445 0.061193 0.032277 -0.000945 0.051314 0.307217 1Cu 3dx2y2 -0.209902 0.011650 -0.445103 0.095853 -0.382944 0.113215 1Cu 3dxy -0.043739 0.018438 -0.152033 -0.071417 -0.168001 0.128557 1Cu 4pz -0.008416 0.109506 0.193024 0.761308 -0.166704 0.792409 1Cu 4px 0.366022 0.113997 -0.221850 0.289102 0.642668 0.291177 1Cu 4py 0.171912 -0.035886 0.132349 -0.420248 0.186047 -0.002325 1Cu 4dz2 -0.292092 -0.269907 0.081740 -0.009467 0.464189 0.290531 1Cu 4dxz -0.275135 -0.006810 0.210937 0.199273 0.714632 -0.205368 1Cu 4dyz -0.059583 -1.535579 -0.012686 0.929098 0.101192 1.002882 1Cu 4dx2y2 0.159912 -0.214308 -0.477695 0.292539 -1.201234 0.224062 1Cu 4dxy 0.171219 -0.502641 -0.214085 0.261233 -0.501069 0.416039 1Cu 1f0 -0.004242 0.000916 -0.003409 0.003707 0.001628 0.000625 1Cu 1f+1 0.002546 0.000757 0.001067 -0.002144 -0.001780 -0.007119 1Cu 1f-1 -0.001126 -0.000338 -0.001632 -0.003650 -0.000665 -0.003811 1Cu 1f+2 0.004946 0.001165 0.004017 0.008519 -0.002214 0.009198 1Cu 1f-2 0.001013 -0.000431 -0.000552 0.003569 -0.001653 -0.002367 1Cu 1f+3 0.005406 0.000500 0.004020 -0.005320 -0.002769 -0.004039 1Cu 1f-3 0.002952 0.001062 0.000737 0.000451 -0.002316 0.001385 2C 1s 0.000847 0.004679 -0.003504 -0.000846 -0.001625 -0.007726 2C 2s 0.001663 0.013315 -0.011489 -0.001234 -0.006021 -0.026348 2C 3s -0.092574 -0.098340 0.139798 -0.010051 0.083534 0.366730 2C 4s 0.397246 0.064886 -0.410254 0.115656 -0.251661 -1.249505 2C 5s -1.480215 -0.735492 0.543086 0.513428 0.017342 0.665688 2C 1pz 0.041849 -0.012683 -0.002446 -0.002178 0.015505 0.018537 2C 1px -0.017689 -0.112710 -0.006000 -0.067536 -0.010200 -0.024726 2C 1py 0.150472 0.183994 -0.001467 -0.079402 0.013199 0.058801 2C 2pz -0.062146 -0.179392 -0.051194 0.100936 -0.048851 -0.319767 2C 2px 0.112999 0.354991 -0.015591 0.317753 -0.190300 -0.016033 2C 2py -0.493686 -0.815441 -0.051230 0.397703 -0.128693 -0.457503 2C 3pz -0.296926 -0.167666 0.074447 0.131510 0.040640 0.019346 2C 3px -0.064949 -0.226061 0.010809 -0.010813 -0.159432 -0.195012 2C 3py -0.070302 0.308294 0.038838 -0.058617 -0.020531 0.124562 2C 1dz2 -0.007092 -0.011385 -0.008109 -0.002505 -0.004066 -0.007699 2C 1dxz -0.005242 -0.005299 0.018998 0.010684 0.009332 -0.001523 2C 1dyz 0.003283 0.014770 0.001221 -0.001590 -0.000093 0.016592 2C 1dx2y2 0.004337 0.005381 0.000868 0.009905 -0.001851 -0.004835 2C 1dxy 0.005696 0.007610 0.013573 -0.011178 0.012531 0.009085 2C 2dz2 -0.119609 -0.210669 -0.001593 0.075573 0.030865 -0.111939 2C 2dxz -0.110235 -0.219385 -0.045565 0.096682 -0.139268 -0.131602 2C 2dyz -0.017581 -0.024874 -0.035420 0.135605 -0.053507 -0.196438 2C 2dx2y2 0.111908 0.192214 0.032402 -0.013077 0.013377 0.129210 2C 2dxy 0.069767 0.015312 -0.049109 -0.069915 -0.097025 -0.062060 2C 1f0 -0.000416 -0.001106 -0.003990 0.013772 -0.002259 -0.015712 2C 1f+1 0.013782 0.007615 0.001308 -0.012518 0.000244 0.002405 2C 1f-1 0.018595 -0.010202 -0.007942 -0.014587 -0.003930 -0.023667 2C 1f+2 -0.027203 -0.024185 0.004849 0.002092 -0.002721 -0.009379 2C 1f-2 0.017001 0.002993 -0.001655 0.012282 -0.001441 -0.014718 2C 1f+3 -0.010184 -0.008656 0.007427 0.026847 -0.006913 0.001347 2C 1f-3 0.029232 0.029613 0.000379 -0.005394 -0.005750 0.006092 3C 1s 0.004005 -0.003511 0.003104 0.001870 0.001323 -0.003744 3C 2s 0.011637 -0.010121 0.010500 0.004726 0.005170 -0.012049 3C 3s -0.199320 0.060284 -0.125593 -0.037792 -0.076694 0.180991 3C 4s 0.652405 0.026165 0.354554 0.044225 0.236421 -0.668856 3C 5s -2.024427 0.270205 -0.301509 -0.562449 0.105409 0.696270 3C 1pz 0.145282 -0.137130 -0.005636 0.038434 -0.018231 0.021963 3C 1px 0.112392 -0.079791 0.007386 0.032608 -0.010494 0.023354 3C 1py -0.025981 -0.058003 0.011685 -0.024017 0.012997 0.066161 3C 2pz -0.501977 0.616235 0.075557 -0.219913 0.176441 -0.222615 3C 2px -0.385229 0.366333 -0.048172 -0.087048 -0.160302 -0.063072 3C 2py -0.022223 -0.005692 -0.103815 0.179709 -0.155776 -0.027436 3C 3pz -0.034184 -0.296385 -0.042839 0.053665 0.027475 0.027065 3C 3px -0.007956 -0.151256 -0.005935 -0.033420 -0.139845 0.230394 3C 3py 0.424748 -0.141507 0.005117 0.100878 -0.066501 -0.045195 3C 1dz2 0.004280 -0.001612 -0.009227 -0.003258 -0.006713 -0.003656 3C 1dxz -0.000188 0.002433 0.006641 0.009066 0.008125 -0.008021 3C 1dyz -0.010583 0.013930 0.010732 -0.000185 0.007199 -0.013263 3C 1dx2y2 0.015724 -0.007950 0.011844 0.009190 0.006393 -0.007328 3C 1dxy 0.006132 -0.001828 -0.016929 -0.009510 -0.006780 0.004727 3C 2dz2 -0.059452 0.015600 0.010460 -0.015290 0.021025 -0.072649 3C 2dxz -0.061766 0.093707 -0.009761 -0.005487 -0.027243 -0.001126 3C 2dyz -0.034586 0.011536 -0.066280 0.080818 -0.102440 0.059845 3C 2dx2y2 0.224279 -0.253034 -0.056795 0.126987 -0.119676 0.124540 3C 2dxy 0.060684 -0.082638 0.014119 0.018479 0.086904 -0.023155 3C 1f0 0.004850 -0.015948 -0.002824 -0.002081 0.005626 0.015611 3C 1f+1 0.035288 -0.021419 0.002730 0.012308 -0.007298 -0.001334 3C 1f-1 -0.011286 0.008307 0.002947 0.004689 -0.000440 -0.006664 3C 1f+2 -0.026541 -0.003785 0.001115 0.005250 -0.006303 0.023140 3C 1f-2 -0.023804 0.007840 0.000168 -0.009526 -0.003025 0.006028 3C 1f+3 0.030813 -0.004373 0.007249 0.019528 0.001789 -0.009576 3C 1f-3 -0.007690 0.004701 0.000349 0.012049 -0.002170 -0.007831 4C 1s -0.016852 -0.000092 0.003974 0.003288 0.001538 0.007594 4C 2s -0.054710 0.000416 0.012157 0.009976 0.004955 0.023181 4C 3s 0.697200 -0.003714 -0.132245 -0.040323 -0.099101 -0.254432 4C 4s -1.864619 0.339340 0.388566 -0.241454 0.425609 0.845933 4C 5s 1.081259 1.788384 -0.205522 -0.817566 0.071164 -0.277453 4C 1pz 0.024259 0.064829 0.081751 0.031394 -0.040566 0.057402 4C 1px -0.038721 -0.006824 -0.218107 -0.152935 0.149070 0.056998 4C 1py 0.034008 -0.089029 -0.029882 -0.010004 0.046732 0.046371 4C 2pz -0.528511 -0.611888 -0.565499 -0.334457 0.449380 -0.644647 4C 2px 0.425126 0.491718 1.397141 1.707162 -1.682728 -0.168593 4C 2py -0.173293 0.082250 0.194492 0.395414 -0.407706 -0.359753 4C 3pz -0.725813 0.495552 0.022647 -0.108306 -0.292047 -0.323417 4C 3px -0.115757 0.332342 0.539447 0.355735 0.894126 0.856622 4C 3py -0.312896 0.292168 0.239095 0.102962 0.191555 0.090521 4C 1dz2 0.003044 0.004060 -0.003692 -0.009174 0.005734 0.012226 4C 1dxz 0.004464 0.002467 0.007350 0.005374 -0.006397 0.006465 4C 1dyz -0.011672 0.001022 0.005023 0.002508 0.001331 0.006128 4C 1dx2y2 -0.004808 -0.000006 0.000504 0.006129 0.000353 0.006539 4C 1dxy -0.002632 -0.000144 0.010917 -0.005299 -0.002566 0.013242 4C 2dz2 0.028017 0.122278 -0.110152 -0.361621 0.493381 0.257830 4C 2dxz 0.340787 0.262082 0.248297 0.361476 -0.806881 -0.038291 4C 2dyz -0.057163 0.107312 0.007751 -0.154953 0.046384 0.102785 4C 2dx2y2 -0.232904 -0.170041 0.003654 0.011518 -0.025014 -0.091331 4C 2dxy -0.017486 0.070155 0.204408 0.504826 -0.581561 -0.126127 4C 1f0 0.012564 0.003119 -0.000449 0.012377 -0.007672 -0.002063 4C 1f+1 0.023482 0.001287 0.002676 0.000175 0.001939 0.000043 4C 1f-1 -0.007916 -0.010348 -0.004850 -0.000293 -0.005285 -0.007749 4C 1f+2 -0.028912 -0.013880 -0.004606 -0.026703 0.010115 -0.009357 4C 1f-2 -0.000357 0.000452 0.003249 0.007886 0.003176 0.000050 4C 1f+3 -0.014038 -0.013269 -0.006346 -0.026271 0.010570 -0.009668 4C 1f-3 0.016855 -0.010457 -0.009344 -0.024970 0.002379 0.005935 5C 1s -0.016816 -0.002875 -0.002352 -0.002902 -0.001625 0.007782 5C 2s -0.054785 -0.010148 -0.007069 -0.008867 -0.005266 0.024130 5C 3s 0.708198 0.105442 0.094195 0.061530 0.097762 -0.167894 5C 4s -1.877996 -0.523329 -0.291659 0.081180 -0.384358 0.266074 5C 5s 1.188735 -1.541099 0.080969 0.813398 -0.145953 -0.393852 5C 1pz -0.032686 0.078639 0.069614 0.051028 -0.047496 0.016932 5C 1px 0.033243 -0.011945 -0.213875 -0.216928 0.153375 0.023552 5C 1py -0.024968 0.043479 -0.038609 -0.049826 0.046273 -0.079207 5C 2pz 0.056655 -0.141841 -0.353665 -0.815361 0.626222 -0.152917 5C 2px -0.638138 0.520554 1.243903 2.380325 -1.783992 -0.262865 5C 2py 0.296490 -0.249437 0.137737 0.643501 -0.475885 0.405842 5C 3pz -0.469858 -0.357553 -0.207480 -0.180278 -0.261106 0.506393 5C 3px -0.506349 -0.186934 0.566551 0.454779 0.921751 -1.039666 5C 3py 0.862739 0.795893 0.192417 0.047154 0.153832 -0.407666 5C 1dz2 -0.004405 0.001694 0.002636 -0.004091 0.004644 0.003331 5C 1dxz 0.001212 0.001895 0.002933 0.003777 -0.004371 -0.000151 5C 1dyz 0.016164 0.003135 0.006355 0.002819 -0.001292 -0.018476 5C 1dx2y2 -0.009281 0.001717 0.008390 0.000188 -0.003697 -0.002514 5C 1dxy 0.004468 0.002197 -0.009800 -0.007648 0.004759 0.002222 5C 2dz2 0.182298 -0.034525 -0.037816 -0.215866 0.334803 -0.042184 5C 2dxz 0.087173 -0.051535 0.065406 0.376574 -0.445944 0.121819 5C 2dyz 0.084041 0.124306 0.105050 0.288655 -0.348220 0.096779 5C 2dx2y2 -0.376043 0.254329 0.118045 0.337333 -0.520146 0.008165 5C 2dxy 0.024994 -0.016005 -0.130671 -0.786203 0.831048 -0.231653 5C 1f0 0.009159 0.003943 -0.000573 0.032357 -0.011919 -0.008765 5C 1f+1 0.031991 -0.005838 -0.005010 -0.027119 0.008899 0.001303 5C 1f-1 -0.008144 0.003965 0.002599 0.004531 0.002542 0.000348 5C 1f+2 0.007176 -0.007731 -0.002024 -0.015304 0.007321 0.000759 5C 1f-2 -0.007587 -0.010787 -0.006893 -0.027294 -0.000129 -0.006258 5C 1f+3 0.027020 -0.007204 0.004205 -0.028352 0.015070 0.016295 5C 1f-3 -0.016999 -0.002100 -0.001010 -0.004047 0.003277 -0.014853 6C 1s -0.017012 -0.002804 0.002047 -0.002965 0.001425 -0.007780 6C 2s -0.055450 -0.009845 0.006055 -0.009053 0.004601 -0.024150 6C 3s 0.716176 0.098791 -0.076670 0.055944 -0.083387 0.179648 6C 4s -1.907766 -0.488855 0.230849 0.121423 0.324964 -0.331992 6C 5s 1.221007 -1.566689 -0.097593 0.818050 0.111634 0.346787 6C 1pz 0.030450 -0.078909 0.068606 -0.052779 -0.047148 0.016455 6C 1px -0.031874 0.013240 -0.208326 0.220452 0.158427 0.030460 6C 1py 0.023478 -0.041651 -0.038144 0.052656 0.044130 -0.078768 6C 2pz -0.045029 0.141893 -0.338105 0.819957 0.619078 -0.150381 6C 2px 0.620950 -0.521702 1.181411 -2.389694 -1.832128 -0.343973 6C 2py -0.300956 0.247050 0.134230 -0.657999 -0.460015 0.416775 6C 3pz 0.467622 0.348303 -0.181917 0.194103 -0.242248 0.538809 6C 3px 0.545297 0.174408 0.573478 -0.477350 0.925585 -1.016619 6C 3py -0.872758 -0.778864 0.155573 -0.061186 0.133391 -0.455788 6C 1dz2 -0.004309 0.001915 -0.002498 -0.003977 -0.004848 -0.003398 6C 1dxz 0.001144 0.001413 -0.002708 0.003924 0.004362 -0.000980 6C 1dyz 0.016503 0.002974 -0.005984 0.002652 0.001608 0.019007 6C 1dx2y2 -0.009839 0.002389 -0.008243 0.000514 0.003612 0.002215 6C 1dxy 0.004244 0.002202 0.009709 -0.007773 -0.004934 -0.002956 6C 2dz2 0.178780 -0.035284 0.036967 -0.216463 -0.332020 0.030926 6C 2dxz 0.092062 -0.051142 -0.052923 0.374679 0.453166 -0.095626 6C 2dyz 0.088185 0.122196 -0.088977 0.280752 0.361622 -0.071410 6C 2dx2y2 -0.374194 0.255812 -0.111418 0.335641 0.530934 0.008958 6C 2dxy 0.011406 -0.011043 0.111556 -0.782286 -0.838459 0.219393 6C 1f0 -0.009460 -0.004158 -0.000990 -0.032442 -0.011692 -0.008820 6C 1f+1 -0.031862 0.006159 -0.004591 0.027850 0.009066 0.001717 6C 1f-1 0.008239 -0.004067 0.002472 -0.004513 0.002634 0.000840 6C 1f+2 -0.006896 0.007166 -0.000865 0.014365 0.008460 0.002980 6C 1f-2 0.008119 0.010205 -0.005487 0.026703 0.000966 -0.004568 6C 1f+3 -0.027042 0.007207 0.004076 0.028721 0.014703 0.015673 6C 1f-3 0.017035 0.001855 -0.000280 0.004067 0.003749 -0.014470 7C 1s -0.016758 0.000123 -0.004365 0.003866 -0.001786 -0.007986 7C 2s -0.054430 0.001123 -0.013390 0.011829 -0.005723 -0.024393 7C 3s 0.689838 -0.012078 0.154528 -0.064018 0.114993 0.281444 7C 4s -1.834196 0.358683 -0.465611 -0.169630 -0.484075 -0.948152 7C 5s 1.105416 1.757687 0.233716 -0.828713 -0.103531 0.244034 7C 1pz -0.027371 -0.063328 0.081245 -0.035866 -0.039985 0.062205 7C 1px 0.037150 0.010291 -0.213537 0.155786 0.151018 0.042998 7C 1py -0.028294 0.082306 -0.027725 0.007088 0.047932 0.044764 7C 2pz 0.526424 0.621627 -0.556758 0.369291 0.435971 -0.711346 7C 2px -0.414701 -0.520198 1.344490 -1.701935 -1.705514 -0.029262 7C 2py 0.161079 -0.072247 0.181497 -0.371663 -0.429784 -0.345262 7C 3pz 0.742998 -0.516431 -0.013686 0.129970 -0.363509 -0.432693 7C 3px 0.091199 -0.324693 0.517696 -0.381210 0.876040 0.862509 7C 3py 0.316568 -0.305094 0.211404 -0.097065 0.147576 0.028467 7C 1dz2 0.002796 0.003873 0.003319 -0.008968 -0.005890 -0.012862 7C 1dxz 0.004677 0.002527 -0.007342 0.005517 0.006379 -0.007662 7C 1dyz -0.011677 0.001378 -0.005034 0.003311 -0.001711 -0.006304 7C 1dx2y2 -0.004885 -0.000216 -0.000541 0.006260 -0.000255 -0.006920 7C 1dxy -0.002341 0.000404 -0.011232 -0.004982 0.002177 -0.013863 7C 2dz2 0.030542 0.110404 0.100881 -0.352747 -0.506302 -0.238259 7C 2dxz 0.331462 0.277375 -0.234431 0.352034 0.809278 -0.007546 7C 2dyz -0.054745 0.110388 -0.016688 -0.144827 -0.057128 -0.118270 7C 2dx2y2 -0.231140 -0.166427 -0.007545 0.007045 0.023526 0.083917 7C 2dxy -0.021281 0.080801 -0.194185 0.497894 0.585445 0.091414 7C 1f0 -0.012265 -0.003848 -0.001394 -0.011860 -0.008101 -0.002666 7C 1f+1 -0.022856 -0.000955 0.001733 -0.000243 0.001344 -0.001824 7C 1f-1 0.007780 0.010755 -0.005597 0.001296 -0.006639 -0.010531 7C 1f+2 0.028206 0.014336 -0.002799 0.026045 0.011253 -0.009717 7C 1f-2 0.000768 0.000100 0.002596 -0.007350 0.002491 -0.000565 7C 1f+3 0.014050 0.013481 -0.005472 0.025868 0.010924 -0.011574 7C 1f-3 -0.016656 0.011071 -0.009277 0.025070 0.002377 0.003760 8C 1s 0.004241 -0.003797 -0.002701 0.001534 -0.000891 0.004247 8C 2s 0.012331 -0.011002 -0.009130 0.003576 -0.003639 0.013838 8C 3s -0.206494 0.069523 0.108931 -0.024117 0.056648 -0.203704 8C 4s 0.668999 0.004170 -0.310043 0.005674 -0.178317 0.734165 8C 5s -2.072424 0.316890 0.244886 -0.549042 -0.130617 -0.763388 8C 1pz -0.149487 0.139202 -0.005100 -0.041055 -0.014551 0.023325 8C 1px -0.109072 0.077041 0.007012 -0.032237 -0.008047 0.030171 8C 1py 0.025758 0.059639 0.010261 0.025039 0.010007 0.060694 8C 2pz 0.519106 -0.624507 0.071495 0.231161 0.156609 -0.231541 8C 2px 0.372526 -0.357116 -0.051118 0.091456 -0.174560 -0.097738 8C 2py 0.020124 0.001313 -0.092562 -0.189231 -0.133452 0.004572 8C 3pz 0.036093 0.298231 -0.036608 -0.056122 0.031456 0.031700 8C 3px 0.008399 0.141800 -0.001931 0.038310 -0.135480 0.235114 8C 3py -0.434631 0.150208 -0.000192 -0.104527 -0.066509 -0.053129 8C 1dz2 0.004348 -0.001500 0.009172 -0.003548 0.006892 0.005249 8C 1dxz -0.000227 0.002162 -0.006543 0.009308 -0.008015 0.006886 8C 1dyz -0.010883 0.014398 -0.010568 0.000017 -0.006951 0.012930 8C 1dx2y2 0.015974 -0.008120 -0.011470 0.009393 -0.006198 0.007591 8C 1dxy 0.006087 -0.002095 0.016849 -0.010071 0.006800 -0.004931 8C 2dz2 -0.059278 0.017043 -0.013192 -0.012440 -0.023522 0.071990 8C 2dxz -0.061367 0.091421 0.012349 -0.009623 0.032304 0.000811 8C 2dyz -0.034564 0.014365 0.061353 0.083792 0.092375 -0.074466 8C 2dx2y2 0.227546 -0.253515 0.055118 0.129060 0.111109 -0.135466 8C 2dxy 0.061533 -0.084207 -0.018457 0.024739 -0.094528 0.008507 8C 1f0 -0.005197 0.016442 -0.002740 0.001845 0.006002 0.016645 8C 1f+1 -0.035825 0.021656 0.002125 -0.012285 -0.007565 -0.002959 8C 1f-1 0.011299 -0.008620 0.002815 -0.004907 -0.000561 -0.007191 8C 1f+2 0.027396 0.003187 0.001139 -0.005443 -0.005997 0.022514 8C 1f-2 0.024444 -0.008046 0.000711 0.009596 -0.002611 0.007712 8C 1f+3 -0.030713 0.004832 0.006297 -0.019225 0.001263 -0.007714 8C 1f-3 0.007685 -0.004724 0.000448 -0.012043 -0.002078 -0.007323 9C 1s 0.000802 0.004205 0.004228 -0.001683 0.001920 0.008439 9C 2s 0.001490 0.011794 0.013921 -0.004075 0.007220 0.028945 9C 3s -0.089921 -0.081570 -0.168548 0.024884 -0.100035 -0.399751 9C 4s 0.389119 0.023309 0.488696 0.015617 0.299896 1.343722 9C 5s -1.496729 -0.676965 -0.557317 0.546338 0.086507 -0.570527 9C 1pz -0.043679 0.004614 -0.002048 -0.001028 0.019452 0.025709 9C 1px 0.027636 0.124898 -0.003319 0.061182 -0.009448 -0.028999 9C 1py -0.150237 -0.172869 -0.002799 0.082038 0.017453 0.059785 9C 2pz 0.071200 0.212532 -0.063216 -0.072293 -0.077217 -0.366601 9C 2px -0.148011 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-0.000830 34O 2s 0.005398 -0.001211 0.014104 -0.012854 -0.006293 -0.003673 34O 3s -0.078091 0.034493 -0.087855 0.158386 0.133313 0.035419 34O 4s 0.322149 -0.167636 0.164381 -0.543858 -0.612192 -0.075080 34O 5s 1.302711 -0.547798 0.940092 -2.001533 -1.816871 -0.200202 34O 1pz 0.000713 0.005603 0.020938 -0.022822 -0.005515 0.012582 34O 1px -0.009642 -0.031037 -0.027633 -0.040888 -0.009655 -0.038088 34O 1py -0.024632 -0.006863 -0.029803 0.003917 0.003308 0.005606 34O 2pz -0.014292 0.001861 -0.004631 0.026607 0.019410 0.012602 34O 2px 0.313050 -0.139505 0.200224 -0.518792 -0.543148 -0.015679 34O 2py -0.089219 0.035063 -0.051351 0.078428 0.112280 -0.018931 34O 3pz 0.005045 -0.111458 0.036605 0.268040 0.590482 -0.249688 34O 3px 0.526033 0.188336 0.573577 -0.999828 -0.436310 -0.283682 34O 3py 0.038312 -0.064030 -0.135812 -0.064773 -0.629656 0.379114 34O 1dz2 0.000617 -0.001409 0.000467 -0.004042 -0.001335 0.000017 34O 1dxz 0.000428 0.001828 -0.000476 -0.000128 0.001239 -0.001140 34O 1dyz -0.000257 0.000215 -0.004583 0.000351 0.003891 0.000644 34O 1dx2y2 -0.001199 0.001513 -0.003396 0.005026 0.004374 0.002166 34O 1dxy 0.000266 -0.002603 0.000258 -0.001923 -0.003506 0.001920 34O 2dz2 -0.012440 0.080058 -0.055776 0.139230 0.149124 0.086489 34O 2dxz 0.031050 0.012595 -0.017454 -0.034839 0.155006 -0.050362 34O 2dyz -0.004406 0.050957 -0.161225 0.080032 0.182983 -0.021672 34O 2dx2y2 0.083337 -0.054498 0.028698 -0.186498 -0.166962 0.039275 34O 2dxy -0.054451 0.024536 -0.031034 0.136382 -0.050373 0.157152 34O 1f0 -0.000205 0.000093 -0.002493 -0.001003 0.002157 0.000402 34O 1f+1 -0.007867 0.002579 -0.008097 0.013713 0.009408 0.003184 34O 1f-1 0.001189 -0.000367 0.000341 -0.003936 -0.001205 -0.001254 34O 1f+2 0.000746 -0.000437 -0.003980 0.002836 0.006300 0.000704 34O 1f-2 0.002430 -0.000284 -0.001050 0.001273 0.005480 -0.001553 34O 1f+3 -0.008179 0.002534 -0.006212 0.012889 0.007104 0.004269 34O 1f-3 0.007023 0.000141 0.006210 -0.009783 -0.005326 -0.002292 35O 1s 0.000604 -0.000826 0.002199 -0.001902 -0.001816 -0.007117 35O 2s 0.001490 -0.002949 0.008240 -0.008610 -0.010016 -0.019465 35O 3s -0.014008 0.021585 -0.079504 0.104629 0.131724 0.056857 35O 4s 0.067249 0.010797 0.261539 -0.389065 -0.528729 0.139072 35O 5s 0.375991 -0.479310 1.104567 -1.795850 -1.547686 -0.685528 35O 1pz 0.015158 0.002256 0.022453 -0.018751 -0.003029 -0.026746 35O 1px -0.034995 0.010390 -0.036201 -0.040494 -0.003679 0.009397 35O 1py -0.003106 0.007423 0.007033 0.023532 -0.002006 0.006272 35O 2pz 0.037405 0.021441 0.035560 -0.042663 -0.061999 -0.063583 35O 2px 0.089272 -0.012919 0.254717 -0.396881 -0.434889 -0.082603 35O 2py 0.047759 0.007194 0.126373 -0.154725 -0.206443 -0.067410 35O 3pz -0.037846 -0.108978 0.178982 0.052244 0.843486 0.834277 35O 3px 0.062775 -0.738807 0.630258 -0.432695 -0.435583 0.293913 35O 3py -0.020449 -0.215387 0.280715 -0.121112 0.310542 0.616653 35O 1dz2 -0.000348 -0.000965 0.003750 -0.003167 -0.004095 -0.000084 35O 1dxz 0.001374 0.000548 -0.001349 0.001422 0.003542 0.002241 35O 1dyz 0.001010 0.000896 0.003650 0.000918 -0.003021 -0.000507 35O 1dx2y2 0.000062 0.002215 -0.002086 0.001602 0.000554 -0.001767 35O 1dxy 0.001763 0.001186 -0.001558 0.001822 0.002529 -0.000869 35O 2dz2 -0.024856 0.046490 -0.031323 0.018799 -0.003495 -0.083463 35O 2dxz -0.022305 -0.036719 -0.025394 -0.130575 0.193843 0.207419 35O 2dyz 0.001011 -0.002185 0.073078 -0.064847 -0.133669 -0.208603 35O 2dx2y2 -0.043016 -0.017458 0.059961 -0.129786 -0.217872 -0.059674 35O 2dxy -0.026865 -0.041424 0.071459 -0.062891 -0.085802 0.018994 35O 1f0 -0.001584 0.001102 -0.003055 0.004044 0.000338 -0.000827 35O 1f+1 -0.002537 0.002035 -0.008306 0.009303 0.004626 -0.001043 35O 1f-1 -0.001138 0.000557 0.001239 0.004562 -0.003211 0.000989 35O 1f+2 0.003386 -0.000424 0.000396 -0.000658 0.004059 0.002212 35O 1f-2 0.000482 -0.000752 0.004628 -0.002219 -0.004967 0.001150 35O 1f+3 0.000125 0.001854 -0.001127 0.003672 0.002903 0.001411 35O 1f-3 -0.003506 0.001210 -0.012141 0.012137 0.009701 0.000415 336 337 338 339 340 341 1.79287 1.79557 1.80969 1.81019 1.81224 1.82363 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000819 -0.001477 -0.000670 0.004493 0.000359 0.000770 0Cu 2s 0.001300 0.002777 0.001859 -0.007338 -0.001679 -0.001495 0Cu 3s -0.008867 -0.015304 -0.005967 0.048423 0.002070 0.007893 0Cu 4s 0.000311 -0.007975 -0.013742 0.009859 0.017685 0.004420 0Cu 5s 0.062880 0.158363 0.207853 -0.613312 -0.195968 -0.056733 0Cu 6s -0.083774 0.095021 0.105875 -0.054192 -0.041632 -0.022946 0Cu 1pz 0.007644 -0.005178 0.003108 -0.002559 0.000107 -0.004240 0Cu 1px -0.001587 -0.000244 0.003064 0.006453 -0.000465 -0.001447 0Cu 1py 0.001698 -0.010847 -0.002033 -0.002277 -0.001014 0.005758 0Cu 2pz -0.028642 0.022577 -0.017523 0.009085 -0.005689 0.021716 0Cu 2px 0.005513 -0.000285 -0.014381 -0.022352 0.001247 0.008135 0Cu 2py -0.009113 0.047870 0.013289 0.012711 -0.002376 -0.023853 0Cu 3pz 0.047067 -0.069746 0.086162 -0.012039 0.059635 -0.097854 0Cu 3px -0.004815 0.010645 0.050682 0.023815 0.003018 -0.041409 0Cu 3py 0.041660 -0.156810 -0.075827 -0.063220 0.064082 0.061690 0Cu 1dz2 0.015672 -0.004361 -0.000903 0.002503 0.003407 -0.017398 0Cu 1dxz -0.002372 0.011859 -0.006875 0.006139 0.011738 0.015855 0Cu 1dyz 0.015934 -0.005656 0.012834 -0.001606 0.006711 0.013080 0Cu 1dx2y2 -0.005256 -0.000873 0.010960 -0.005209 -0.010794 0.005481 0Cu 1dxy 0.002760 0.017992 0.002681 0.009572 0.008190 -0.010825 0Cu 2dz2 0.013232 -0.007374 0.005291 0.007610 0.006738 -0.011336 0Cu 2dxz -0.006446 0.005471 -0.010068 0.011776 0.000595 0.017413 0Cu 2dyz 0.021681 -0.006395 0.008425 0.000156 0.006726 0.007347 0Cu 2dx2y2 0.001263 -0.000162 0.002885 -0.018307 -0.004634 0.005405 0Cu 2dxy 0.004740 0.025798 0.012474 0.005497 -0.006028 -0.004901 0Cu 3dz2 -0.210385 0.077581 -0.066561 -0.075870 -0.065800 0.143583 0Cu 3dxz 0.071027 -0.092638 0.084554 -0.119024 -0.070947 -0.193160 0Cu 3dyz -0.365157 0.065864 -0.225338 -0.019158 -0.128538 -0.088106 0Cu 3dx2y2 -0.006978 0.017603 -0.091420 0.164838 0.057722 -0.065520 0Cu 3dxy -0.117886 -0.292195 -0.111846 -0.072191 -0.029951 0.079853 0Cu 4pz -0.161244 0.431125 -0.798503 0.057936 -0.605782 0.876279 0Cu 4px -0.025688 -0.082712 -0.372017 -0.153644 -0.066855 0.333670 0Cu 4py -0.354405 1.243201 0.729423 0.571525 -0.801668 -0.275714 0Cu 4dz2 0.061475 0.131728 0.092514 -0.050759 -0.246687 0.503903 0Cu 4dxz -0.038492 -0.326962 0.075321 -0.243388 -0.122832 -0.553458 0Cu 4dyz 0.361548 0.185458 -0.092160 0.064922 -0.329720 0.256149 0Cu 4dx2y2 0.084284 0.122584 -0.244765 0.260290 0.329550 -0.257213 0Cu 4dxy 0.240462 -0.650409 -0.096579 -0.176028 -0.206892 0.316967 0Cu 1f0 0.003105 -0.004913 -0.001621 -0.003111 0.003636 0.006363 0Cu 1f+1 -0.001058 -0.001498 0.002216 0.000061 0.003402 0.001679 0Cu 1f-1 0.006487 -0.012503 0.003101 -0.003486 0.007801 -0.003137 0Cu 1f+2 0.000259 0.000327 -0.006712 0.000212 -0.003621 0.007514 0Cu 1f-2 -0.003459 -0.008270 -0.009249 -0.003756 0.003261 0.002242 0Cu 1f+3 0.000052 0.001468 0.007890 0.003104 -0.001681 -0.004495 0Cu 1f-3 0.005405 -0.001140 -0.003051 -0.000348 0.005367 0.001203 1Cu 1s 0.000696 -0.001302 -0.000753 0.004405 0.000591 0.000694 1Cu 2s -0.001096 0.002331 0.000525 -0.007491 0.000094 -0.001314 1Cu 3s 0.007547 -0.013687 -0.009263 0.046996 0.008107 0.007172 1Cu 4s -0.000640 -0.005335 0.009725 0.014088 -0.015103 0.003458 1Cu 5s -0.025456 0.121846 0.005011 -0.641207 0.062748 -0.043556 1Cu 6s 0.071165 0.096266 -0.088857 -0.084360 0.029516 -0.027332 1Cu 1pz 0.006626 0.007371 0.001642 0.004088 0.000702 0.004408 1Cu 1px -0.001273 0.000625 0.005066 -0.005418 -0.002076 0.001904 1Cu 1py -0.000013 0.011068 -0.002934 0.001466 -0.000051 -0.005834 1Cu 2pz -0.024492 -0.030957 -0.011767 -0.015429 -0.007803 -0.022912 1Cu 2px 0.004340 -0.001368 -0.021089 0.017659 0.006908 -0.009860 1Cu 2py -0.001576 -0.048335 0.017837 -0.006156 -0.006971 0.023921 1Cu 3pz 0.036571 0.085080 0.073296 0.028633 0.062729 0.105215 1Cu 3px -0.002720 -0.005653 0.055608 -0.008403 -0.003716 0.044339 1Cu 3py 0.017158 0.153976 -0.095670 0.018274 0.082251 -0.059552 1Cu 1dz2 -0.015730 -0.006129 0.000059 0.001277 -0.003549 -0.017129 1Cu 1dxz 0.000167 0.013350 0.003092 0.008753 -0.008163 0.015541 1Cu 1dyz -0.015158 -0.006788 -0.011311 -0.006074 -0.008606 0.013079 1Cu 1dx2y2 0.005977 -0.001157 -0.008996 -0.008078 0.008936 0.005384 1Cu 1dxy -0.005541 0.017645 -0.006542 0.009675 -0.003000 -0.011742 1Cu 2dz2 -0.012865 -0.008817 -0.007086 0.005480 -0.005677 -0.011842 1Cu 2dxz 0.004781 0.007088 0.005180 0.013525 0.002931 0.017706 1Cu 2dyz -0.020954 -0.008499 -0.007616 -0.002780 -0.007773 0.007234 1Cu 2dx2y2 0.000102 -0.000626 0.003149 -0.017558 0.000239 0.005795 1Cu 2dxy -0.008326 0.023870 -0.014595 -0.000785 0.008823 -0.004556 1Cu 3dz2 0.207474 0.100222 0.083302 -0.040010 0.057653 0.145702 1Cu 3dxz -0.048593 -0.110780 -0.030891 -0.143090 0.031928 -0.191911 1Cu 3dyz 0.357907 0.102529 0.215045 0.059926 0.141402 -0.084626 1Cu 3dx2y2 -0.008114 0.023846 0.033836 0.177409 -0.014818 -0.066327 1Cu 3dxy 0.159839 -0.270557 0.142512 -0.026610 -0.008211 0.080187 1Cu 4pz -0.098804 -0.497332 -0.718967 -0.174290 -0.641105 -0.945773 1Cu 4px -0.041078 0.042844 -0.399805 0.038192 -0.030336 -0.344453 1Cu 4py -0.163987 -1.196523 0.904272 -0.105104 -0.959261 0.243039 1Cu 4dz2 -0.068597 0.087609 -0.088260 -0.103347 0.208245 0.510635 1Cu 4dxz 0.097487 -0.331954 0.037768 -0.234452 0.070314 -0.550075 1Cu 4dyz -0.399007 0.061201 0.040450 0.015880 0.300219 0.264393 1Cu 4dx2y2 -0.130241 0.136542 0.137074 0.328199 -0.255041 -0.277513 1Cu 4dxy -0.146106 -0.692071 0.177404 -0.191850 0.091039 0.331243 1Cu 1f0 0.002208 0.004992 -0.002539 0.001630 0.004670 -0.006128 1Cu 1f+1 -0.001264 0.001756 0.002233 -0.000255 0.003462 -0.001295 1Cu 1f-1 0.004575 0.013191 0.001341 0.002653 0.008905 0.003788 1Cu 1f+2 0.000314 -0.000956 -0.006213 -0.001536 -0.003430 -0.008010 1Cu 1f-2 -0.004585 0.007188 -0.010043 -0.000735 0.004029 -0.002164 1Cu 1f+3 0.000375 -0.000701 0.008394 0.000091 -0.002203 0.004645 1Cu 1f-3 0.005260 0.001423 -0.002899 -0.001544 0.005190 -0.001109 2C 1s -0.000324 0.006802 0.005753 -0.024467 0.021938 0.001008 2C 2s -0.001963 0.024016 0.020533 -0.088719 0.078940 0.004394 2C 3s 0.007749 -0.324230 -0.275408 1.202053 -1.071764 -0.061590 2C 4s 0.085272 1.001670 0.843643 -3.696322 3.435840 0.202631 2C 5s -0.666275 -0.227923 0.306536 -0.341717 0.403711 0.533261 2C 1pz 0.049860 -0.048763 -0.092368 0.282168 -0.186952 -0.081204 2C 1px -0.026139 -0.013274 -0.039751 0.032992 -0.007328 0.135944 2C 1py -0.011938 -0.044096 -0.037461 0.176351 -0.214189 0.035623 2C 2pz -0.098588 0.397358 0.471633 -1.825191 1.512909 0.376328 2C 2px -0.018461 0.076304 0.098075 -0.294995 0.091011 -0.545036 2C 2py 0.050420 0.299192 0.268567 -1.180080 1.346786 -0.080880 2C 3pz -0.091587 0.020268 0.220528 -0.498464 0.510778 0.131572 2C 3px -0.160159 0.170242 0.010021 -0.148835 0.115163 0.109337 2C 3py -0.124066 0.011835 -0.030510 -0.107001 0.025636 0.057520 2C 1dz2 -0.011834 0.007229 0.004010 0.016023 -0.012359 0.004610 2C 1dxz 0.021531 -0.019561 0.014843 0.001965 0.009186 -0.006253 2C 1dyz -0.003376 -0.001393 -0.008665 0.021445 -0.034599 -0.018249 2C 1dx2y2 0.001932 0.005493 0.007877 0.001445 -0.000452 -0.015143 2C 1dxy 0.013129 -0.026955 0.007807 -0.001944 -0.006262 0.032339 2C 2dz2 0.011971 0.141418 0.154917 -0.589107 0.569670 0.090601 2C 2dxz -0.057230 0.050482 0.037783 -0.270523 0.230104 -0.030116 2C 2dyz 0.013007 0.205734 0.194609 -0.802974 0.740784 0.011611 2C 2dx2y2 -0.010970 -0.044666 -0.048360 0.242040 -0.310870 -0.083068 2C 2dxy -0.083055 0.000119 0.011093 -0.178607 0.057635 0.101210 2C 1f0 0.002947 0.023832 0.008633 -0.001460 0.010096 -0.039825 2C 1f+1 -0.002209 -0.014988 0.010532 -0.022580 -0.002062 0.033800 2C 1f-1 0.005553 0.008193 -0.002252 -0.014516 0.027690 0.021397 2C 1f+2 0.002319 -0.016413 0.004902 0.005214 0.009449 0.023614 2C 1f-2 0.017590 -0.006642 0.002771 -0.008114 0.018130 -0.023289 2C 1f+3 0.003619 -0.009388 0.003517 0.002036 -0.000708 -0.039443 2C 1f-3 -0.001059 0.001929 -0.003867 -0.008353 -0.014084 -0.016272 3C 1s -0.010509 0.007435 0.026567 -0.018295 -0.004841 -0.003622 3C 2s -0.038479 0.026281 0.095054 -0.066578 -0.016751 -0.013181 3C 3s 0.490346 -0.353378 -1.295466 0.896913 0.243651 0.200088 3C 4s -1.432372 1.097954 4.168891 -2.703083 -0.815222 -0.700656 3C 5s -0.743850 -0.057068 -0.015597 -0.225216 -0.077513 -0.323214 3C 1pz 0.053045 0.045572 -0.231943 0.126511 0.022587 0.045097 3C 1px 0.092200 -0.167599 -0.115965 0.051576 0.036968 0.007313 3C 1py -0.102610 0.054328 0.215655 -0.223549 -0.043197 -0.013048 3C 2pz -0.414111 -0.048966 1.439615 -0.797362 -0.231916 -0.314096 3C 2px -0.356221 0.781795 0.904774 -0.353964 -0.190648 -0.075575 3C 2py 0.698276 -0.425466 -1.712611 1.391638 0.298424 0.257919 3C 3pz -0.126557 0.060571 -0.054783 -0.085840 0.059447 -0.033333 3C 3px 0.044766 -0.076079 0.114777 -0.064536 0.045114 0.117240 3C 3py 0.364548 -0.122006 -0.505388 0.366637 0.167827 0.206430 3C 1dz2 0.005030 0.022141 0.009616 -0.000744 0.006609 0.019715 3C 1dxz -0.001592 -0.028718 -0.009931 -0.005416 0.004353 -0.018724 3C 1dyz -0.017878 0.002908 0.033249 -0.009382 -0.012251 -0.022975 3C 1dx2y2 -0.011961 0.002142 -0.006197 -0.012347 0.009923 -0.013858 3C 1dxy 0.012054 -0.011957 0.027519 -0.008931 -0.000211 0.010324 3C 2dz2 0.036969 0.021151 -0.151457 0.166459 0.003640 0.027723 3C 2dxz -0.059973 -0.043651 0.413371 -0.199391 -0.043194 -0.072417 3C 2dyz 0.295922 -0.180432 -0.733904 0.542990 0.127243 0.125437 3C 2dx2y2 0.263378 -0.161548 -0.625160 0.408426 0.126668 0.122234 3C 2dxy 0.162164 -0.217789 -0.584957 0.317389 0.082088 0.053650 3C 1f0 0.006549 -0.037460 -0.024799 -0.012289 0.010421 0.004856 3C 1f+1 0.001928 0.037865 -0.012528 -0.001345 0.003890 0.010399 3C 1f-1 -0.008122 0.021125 0.015782 0.006343 -0.011828 -0.007847 3C 1f+2 -0.006527 0.009784 -0.032808 0.005782 0.009925 0.000660 3C 1f-2 0.006941 -0.029673 0.007107 0.006044 -0.000922 -0.005304 3C 1f+3 0.001988 -0.035560 0.013495 -0.020879 -0.004833 -0.028957 3C 1f-3 0.001894 -0.012150 -0.003413 0.013023 0.007841 -0.015146 4C 1s -0.002459 -0.003559 -0.002669 0.009314 -0.004305 0.001643 4C 2s -0.007246 -0.011720 -0.008912 0.030856 -0.013600 0.005496 4C 3s 0.001101 0.260692 0.231931 -0.926821 0.440207 0.003598 4C 4s 0.151552 -1.054936 -1.046178 4.152193 -2.240632 -0.257645 4C 5s 0.517919 -0.169966 -0.419520 1.274647 -0.566460 -0.395701 4C 1pz 0.006961 -0.125614 -0.009462 0.019941 -0.182190 -0.045449 4C 1px -0.044875 0.305960 -0.030337 0.087198 -0.028452 0.157074 4C 1py -0.056757 0.046762 0.032889 0.076333 -0.055016 0.027614 4C 2pz -0.038007 1.331455 0.204957 -0.971328 1.893700 0.515222 4C 2px 0.511807 -3.015377 0.355033 -1.080001 0.033903 -1.481902 4C 2py 0.220549 -0.393206 0.172120 -1.067732 0.966548 -0.239740 4C 3pz -0.598884 0.386537 0.271013 -1.191742 1.268988 0.456311 4C 3px 0.944725 -0.818952 0.562535 -0.455000 0.794455 -0.105748 4C 3py 0.008144 -0.099557 0.472729 -0.747768 0.998942 0.258309 4C 1dz2 -0.009988 0.000256 -0.004879 0.006657 -0.012427 0.001543 4C 1dxz 0.005156 -0.003696 0.001398 0.006894 -0.004468 -0.014147 4C 1dyz -0.001226 -0.000998 0.004565 0.006479 -0.020791 -0.014331 4C 1dx2y2 -0.001694 0.000170 -0.007639 0.004460 0.004181 -0.015381 4C 1dxy -0.002536 -0.010359 0.000462 -0.001282 -0.000479 0.028370 4C 2dz2 0.020974 0.395632 -0.055764 0.499317 -0.302946 0.160867 4C 2dxz -0.162047 -0.815573 -0.051273 -0.214856 -0.462895 -0.390146 4C 2dyz 0.041108 -0.188685 -0.134566 0.616175 -0.479262 0.072864 4C 2dx2y2 0.031188 -0.136187 0.005866 0.034019 0.169710 0.152913 4C 2dxy -0.053162 -0.532800 -0.085712 0.105263 -0.247013 -0.618211 4C 1f0 -0.003664 -0.006886 0.023003 -0.034982 0.007171 0.013359 4C 1f+1 -0.013856 0.014890 0.024437 -0.035202 0.003306 0.001236 4C 1f-1 -0.014900 0.035460 0.022366 -0.088864 0.055486 0.003498 4C 1f+2 -0.001299 0.022122 -0.016102 0.061601 -0.010870 0.005049 4C 1f-2 0.003264 -0.001873 0.002088 -0.043095 0.024000 0.008865 4C 1f+3 -0.014427 0.033713 0.008621 0.005665 0.008172 0.031374 4C 1f-3 -0.011844 0.040271 -0.017201 -0.016961 0.000362 0.019980 5C 1s -0.000165 -0.003457 -0.007507 0.007414 0.004711 0.000430 5C 2s -0.000452 -0.011379 -0.023738 0.024937 0.015588 0.002082 5C 3s -0.221734 0.259628 0.628409 -0.781089 -0.228803 -0.098282 5C 4s 1.250912 -1.090096 -3.007754 3.457134 0.880485 0.545576 5C 5s 0.558211 -0.263152 -0.582963 1.125085 0.271535 0.330018 5C 1pz 0.033336 0.038161 -0.078633 0.058618 -0.024688 -0.063372 5C 1px 0.028449 -0.221631 -0.043130 -0.053706 -0.029804 0.239013 5C 1py -0.019558 -0.028716 0.187918 -0.010509 -0.072322 0.006169 5C 2pz -0.236407 -0.403898 1.119754 -0.764024 -0.162700 0.520391 5C 2px -0.545160 2.267920 0.693028 0.396367 0.078137 -2.179976 5C 2py 0.450768 0.068786 -2.059176 0.881726 0.444889 -0.075242 5C 3pz -0.287617 0.038541 1.011153 -0.389500 -0.208069 -0.017664 5C 3px -1.139726 0.400925 -0.265598 -0.242421 -0.225178 -0.882414 5C 3py 0.769566 -0.209963 -1.539007 0.832287 0.215560 0.205456 5C 1dz2 -0.005632 0.015603 0.008288 0.000509 -0.005769 -0.001382 5C 1dxz 0.000429 -0.021613 -0.001749 -0.008332 -0.005304 -0.011280 5C 1dyz -0.001181 0.004431 0.017997 -0.000751 -0.002737 -0.002710 5C 1dx2y2 -0.012442 0.002613 0.012863 -0.004895 0.001543 -0.007505 5C 1dxy 0.000900 -0.018021 0.014264 -0.001538 0.003627 -0.008600 5C 2dz2 -0.123236 -0.343478 0.123057 -0.375822 -0.047097 0.045642 5C 2dxz 0.096308 0.558948 -0.134636 0.168116 0.050586 -0.038657 5C 2dyz -0.177387 0.479240 0.576504 -0.392054 -0.046412 -0.279523 5C 2dx2y2 -0.064716 0.496371 0.618546 0.095601 -0.010301 -0.356909 5C 2dxy -0.225101 -0.376911 0.197371 -0.390744 -0.140759 0.387784 5C 1f0 0.008374 0.019155 -0.046706 0.042048 0.015384 -0.007149 5C 1f+1 0.006853 -0.025799 -0.000906 -0.026968 0.016987 0.014690 5C 1f-1 -0.004130 -0.001028 0.001737 0.001002 -0.003581 -0.008762 5C 1f+2 0.030627 -0.037057 -0.048829 0.051984 -0.004691 0.014140 5C 1f-2 0.030169 -0.029199 -0.025339 0.047230 0.002754 0.025876 5C 1f+3 -0.014883 0.006016 0.032361 -0.062746 -0.012778 0.011424 5C 1f-3 0.015509 -0.013822 -0.009428 0.032877 0.021030 0.014534 6C 1s 0.000012 -0.002638 0.004667 0.010300 -0.002705 0.000322 6C 2s -0.000073 -0.008849 0.014243 0.034080 -0.008944 0.001611 6C 3s 0.241761 0.255904 -0.345556 -0.960210 0.044591 -0.104918 6C 4s -1.342880 -1.130240 1.745297 4.279193 -0.083056 0.597440 6C 5s -0.618877 -0.348784 0.169366 1.248566 -0.071753 0.358771 6C 1pz 0.041684 -0.037117 -0.056599 -0.070795 -0.044052 0.059484 6C 1px -0.007369 0.218707 -0.066754 0.042997 0.001859 -0.240897 6C 1py -0.026028 0.038892 0.169557 0.084768 -0.060097 -0.004727 6C 2pz -0.351226 0.415476 0.793507 1.087262 0.084532 -0.483871 6C 2px -0.198239 -2.244666 0.879353 -0.198049 -0.182527 2.207100 6C 2py 0.532907 -0.123244 -1.641013 -1.551586 0.167530 0.028100 6C 3pz -0.249140 -0.042737 0.869277 0.716522 -0.074453 0.047341 6C 3px -1.038776 -0.510184 -0.297396 0.140967 -0.234581 0.901980 6C 3py 0.689438 0.250326 -1.264019 -1.271365 -0.023424 -0.270405 6C 1dz2 0.003466 0.015309 -0.009113 -0.003436 0.006386 -0.001091 6C 1dxz 0.002706 -0.021597 0.006040 -0.008210 0.002484 -0.010102 6C 1dyz 0.000887 0.002682 -0.016415 -0.006767 0.002255 -0.003502 6C 1dx2y2 0.011827 0.003323 -0.010971 -0.007327 -0.002313 -0.008438 6C 1dxy 0.001665 -0.018210 -0.012015 -0.005683 -0.004616 -0.009182 6C 2dz2 0.195402 -0.317350 0.025913 -0.390872 -0.054674 0.043848 6C 2dxz -0.177851 0.548488 0.041317 0.210830 0.017227 -0.034303 6C 2dyz 0.139825 0.476767 -0.439118 -0.543868 -0.025387 -0.297004 6C 2dx2y2 -0.011509 0.462555 -0.642087 -0.106222 0.044558 -0.375281 6C 2dxy 0.300720 -0.354018 -0.042421 -0.448660 0.016620 0.378136 6C 1f0 0.014155 -0.019396 -0.028952 -0.056971 0.003154 0.006486 6C 1f+1 0.002067 0.025074 -0.010436 0.021173 0.024172 -0.014112 6C 1f-1 -0.003996 0.000875 0.002001 0.000448 -0.003898 0.008435 6C 1f+2 0.028830 0.038980 -0.031591 -0.060703 -0.015057 -0.016405 6C 1f-2 0.028900 0.032688 -0.010107 -0.050774 -0.005902 -0.027122 6C 1f+3 -0.018437 -0.007936 0.010543 0.070581 0.001972 -0.010786 6C 1f-3 0.015605 0.015766 0.001730 -0.037118 0.014451 -0.013677 7C 1s 0.001733 -0.003450 -0.000474 0.008348 0.006044 0.001787 7C 2s 0.004957 -0.011605 -0.001441 0.027792 0.019449 0.005973 7C 3s 0.046349 0.289994 0.058936 -0.814245 -0.627002 -0.014497 7C 4s -0.336518 -1.205395 -0.223495 3.591204 3.094141 -0.151931 7C 5s -0.551085 -0.260547 0.045314 1.137273 0.864034 -0.350071 7C 1pz -0.005867 0.135620 -0.016795 0.019313 -0.179136 0.028227 7C 1px 0.000729 -0.308568 0.016246 -0.079906 -0.055843 -0.162055 7C 1py -0.042650 -0.049153 0.057712 -0.048978 -0.072266 -0.024050 7C 2pz 0.065483 -1.403251 0.025677 0.549808 2.027927 -0.383564 7C 2px 0.035437 3.053582 -0.181557 1.045438 0.390989 1.504329 7C 2py 0.088970 0.384007 -0.169381 0.815537 1.207732 0.285611 7C 3pz -0.726322 -0.491384 -0.106697 0.823200 1.469302 -0.386445 7C 3px 0.782301 0.851130 0.336323 0.545760 0.933312 0.140713 7C 3py -0.124635 0.060000 0.195900 0.619518 1.149085 -0.205461 7C 1dz2 0.008649 0.001636 0.001983 0.004503 0.012537 0.002252 7C 1dxz -0.005769 -0.004560 -0.002971 0.005296 0.007992 -0.014083 7C 1dyz 0.000080 -0.002151 -0.005195 0.000149 0.022474 -0.013583 7C 1dx2y2 0.000684 0.000608 0.005902 0.007929 -0.001733 -0.015741 7C 1dxy 0.004185 -0.009674 -0.000488 -0.001885 -0.000846 0.028927 7C 2dz2 -0.111678 0.385229 -0.115243 0.381867 0.424470 0.191226 7C 2dxz 0.286533 -0.805196 0.172788 -0.234272 0.377993 -0.361496 7C 2dyz -0.058809 -0.217966 -0.046479 0.493275 0.597005 0.098720 7C 2dx2y2 -0.010720 -0.141805 -0.020095 0.062329 -0.177478 0.146106 7C 2dxy 0.112995 -0.545702 0.090143 0.105665 0.265486 -0.612625 7C 1f0 -0.007548 0.006327 0.010532 0.036944 0.016450 -0.012984 7C 1f+1 -0.014743 -0.016628 0.012181 0.038511 0.011101 -0.000806 7C 1f-1 -0.015956 -0.039802 -0.003679 0.074917 0.072348 -0.000886 7C 1f+2 0.006362 -0.020422 0.005346 -0.058725 -0.025817 -0.005285 7C 1f-2 -0.000270 -0.000028 -0.010827 0.035414 0.034000 -0.008618 7C 1f+3 -0.009490 -0.034466 0.012856 -0.004106 0.006967 -0.030178 7C 1f-3 -0.007802 -0.043131 -0.019295 0.009280 0.001834 -0.021989 8C 1s 0.010730 0.007285 -0.019464 -0.025956 0.000329 -0.004266 8C 2s 0.039349 0.026034 -0.069301 -0.093699 0.000440 -0.015639 8C 3s -0.502253 -0.346747 0.945987 1.271813 -0.023701 0.232533 8C 4s 1.463237 1.055003 -3.098013 -3.937602 0.144903 -0.801248 8C 5s 0.649318 0.083610 0.021681 -0.179821 0.042924 -0.366832 8C 1pz 0.068227 -0.044984 -0.175235 -0.193758 -0.012164 -0.050867 8C 1px 0.073206 0.171666 -0.098859 -0.085657 0.030525 -0.010792 8C 1py -0.111879 -0.059980 0.133916 0.280394 0.010351 0.021275 8C 2pz -0.474458 0.051613 1.092675 1.228695 -0.021470 0.349148 8C 2px -0.277289 -0.775307 0.771463 0.630946 -0.120877 0.099529 8C 2py 0.736271 0.439039 -1.183218 -1.864372 -0.035879 -0.315469 8C 3pz -0.106130 -0.081636 -0.067355 0.037438 0.073883 0.044279 8C 3px 0.035272 0.072461 0.100324 0.094835 0.071592 -0.108327 8C 3py 0.345705 0.147304 -0.374061 -0.519036 0.083643 -0.222602 8C 1dz2 -0.007407 0.020567 -0.010428 -0.002485 -0.006604 0.018360 8C 1dxz 0.005477 -0.027819 0.013393 -0.000667 -0.005945 -0.018728 8C 1dyz 0.017717 0.002951 -0.027970 -0.021072 0.010189 -0.023636 8C 1dx2y2 0.011996 0.004056 0.009749 -0.006454 -0.011291 -0.014762 8C 1dxy -0.009544 -0.014298 -0.022467 -0.017741 -0.004106 0.009749 8C 2dz2 -0.051496 0.016359 0.087983 0.200587 0.036240 0.032848 8C 2dxz 0.081252 -0.053194 -0.321567 -0.323504 -0.013532 -0.083108 8C 2dyz -0.310519 -0.186411 0.521801 0.748634 0.003218 0.148665 8C 2dx2y2 -0.268536 -0.161228 0.461022 0.591982 -0.028837 0.140627 8C 2dxy -0.157787 -0.211569 0.461064 0.488795 -0.004791 0.071633 8C 1f0 0.000787 0.035085 -0.029131 0.001605 0.014027 -0.005036 8C 1f+1 0.006548 -0.037684 -0.010097 -0.003889 0.002402 -0.010387 8C 1f-1 -0.004836 -0.020529 0.018236 0.001454 -0.013981 0.007595 8C 1f+2 -0.004914 -0.013360 -0.027856 -0.018386 0.006438 -0.000395 8C 1f-2 0.003452 0.030358 0.006460 -0.002706 -0.000593 0.005007 8C 1f+3 -0.003981 0.035975 0.003149 0.025016 0.001436 0.028046 8C 1f-3 0.001539 0.012897 0.000452 -0.014443 0.004759 0.015686 9C 1s 0.001583 0.008319 0.001388 -0.019112 -0.026643 0.000089 9C 2s 0.006530 0.029405 0.005382 -0.069320 -0.096062 0.000997 9C 3s -0.067436 -0.390155 -0.075354 0.939548 1.305871 -0.010145 9C 4s 0.091936 1.179825 0.228779 -2.865020 -4.159210 0.021387 9C 5s 0.800562 -0.163534 -0.135942 -0.274694 -0.472585 0.486330 9C 1pz 0.059865 0.058525 -0.009767 -0.246805 -0.255780 0.077830 9C 1px -0.027508 0.006188 -0.022266 -0.041176 0.003192 -0.130245 9C 1py -0.008861 0.051450 0.011831 -0.123114 -0.239880 -0.064038 9C 2pz -0.174043 -0.464783 -0.055488 1.488322 1.918140 -0.316087 9C 2px -0.025679 -0.069479 -0.014502 0.263829 0.090915 0.529100 9C 2py 0.012633 -0.347372 -0.064945 0.850929 1.547502 0.222202 9C 3pz -0.146701 -0.055722 0.053739 0.394743 0.597874 -0.096669 9C 3px -0.156413 -0.191603 -0.020688 0.111572 0.168339 -0.099920 9C 3py -0.142540 -0.034281 -0.066113 0.081789 0.055139 -0.071136 9C 1dz2 0.009547 0.007322 -0.009122 0.011871 0.015928 0.003264 9C 1dxz -0.019240 -0.022439 -0.013480 -0.002446 -0.009351 -0.008142 9C 1dyz 0.001032 -0.002354 0.002660 0.014707 0.039506 -0.015126 9C 1dx2y2 -0.002612 0.005153 -0.007380 -0.000817 0.001659 -0.016573 9C 1dxy -0.009011 -0.028181 -0.005893 -0.007643 0.002832 0.033280 9C 2dz2 0.010112 0.164423 0.014315 -0.464645 -0.688946 0.060058 9C 2dxz 0.072069 0.064589 0.039500 -0.197257 -0.285445 -0.045591 9C 2dyz 0.012720 0.232331 0.037226 -0.631218 -0.899813 -0.035184 9C 2dx2y2 -0.002377 -0.053079 -0.015037 0.168580 0.360788 -0.063029 9C 2dxy 0.096642 0.012041 0.037226 -0.147538 -0.104953 0.099340 9C 1f0 0.006332 -0.023268 0.007644 0.000304 0.005974 0.043291 9C 1f+1 -0.006160 0.014040 0.002925 0.025196 0.006512 -0.033099 9C 1f-1 0.003419 -0.009632 -0.005227 0.006611 0.030718 -0.020077 9C 1f+2 0.000075 0.017411 0.006552 -0.004910 0.009844 -0.021592 9C 1f-2 0.015547 0.007263 -0.000654 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-0.002948 0.037737 0.010827 -0.011249 0.003859 0.007291 30O 2pz -0.009566 -0.216081 0.023020 0.010111 -0.043033 0.173105 30O 2px -0.081402 0.374275 -0.000828 -0.030594 0.021535 -0.236996 30O 2py 0.024128 0.276371 -0.036732 0.004986 0.045011 -0.171320 30O 3pz 0.409937 -0.290024 -0.095165 0.157417 0.328400 0.551011 30O 3px 0.511949 0.888304 -0.156688 0.321580 0.104817 -0.928198 30O 3py -0.700578 0.429398 0.287447 -0.334744 -0.292624 -0.493982 30O 1dz2 -0.001047 -0.001183 0.000330 -0.000365 0.000309 0.000547 30O 1dxz 0.000150 0.002323 -0.002073 0.002193 0.000865 -0.003272 30O 1dyz -0.000490 0.003244 0.003989 -0.000810 -0.001784 -0.004019 30O 1dx2y2 0.002168 -0.000832 0.003314 -0.001543 0.001011 -0.002865 30O 1dxy -0.001771 -0.004752 0.002725 -0.003006 0.000177 0.004213 30O 2dz2 -0.104245 -0.264147 0.005988 -0.063298 0.055659 0.033593 30O 2dxz 0.088432 -0.037806 -0.121842 0.057934 0.075738 0.132945 30O 2dyz 0.008220 -0.117060 0.153250 0.023060 -0.146503 0.228639 30O 2dx2y2 0.196926 -0.029929 0.116726 -0.003191 0.135478 -0.038390 30O 2dxy -0.177572 0.164806 0.061532 0.002848 -0.024774 0.003853 30O 1f0 -0.004127 0.009417 0.001122 -0.003384 0.000298 -0.009506 30O 1f+1 -0.002499 -0.001497 0.000566 -0.002984 -0.001020 -0.003056 30O 1f-1 0.000401 0.005231 0.001237 -0.000266 0.002150 0.000921 30O 1f+2 0.000140 -0.001593 0.005464 -0.001095 -0.000868 0.001987 30O 1f-2 0.004318 -0.013294 0.002452 0.003295 -0.000577 0.012785 30O 1f+3 -0.003417 0.005002 0.000878 -0.003567 0.000088 -0.002226 30O 1f-3 0.005362 -0.011647 0.001377 0.003151 -0.000483 0.006552 31O 1s -0.005668 0.001189 0.006320 0.009776 -0.001376 -0.003100 31O 2s -0.015188 0.007610 0.017316 0.027515 -0.003409 -0.012207 31O 3s 0.034698 -0.126825 -0.047467 -0.080253 0.005198 0.115874 31O 4s 0.129759 0.504973 -0.182009 -0.194743 0.045239 -0.266257 31O 5s -0.120867 2.114367 1.004141 0.946875 -0.035021 -1.918734 31O 1pz 0.034925 -0.020266 -0.018579 -0.039229 -0.019645 -0.036530 31O 1px -0.059927 -0.012600 -0.008689 -0.017433 0.005300 -0.028904 31O 1py 0.001762 -0.038032 0.008620 0.013473 0.004790 -0.006435 31O 2pz -0.038361 0.216317 0.014570 0.009340 -0.028376 -0.171951 31O 2px -0.030489 -0.381386 0.008181 0.014307 0.001924 0.238051 31O 2py 0.061636 -0.277110 -0.019235 -0.025904 0.022961 0.170116 31O 3pz 0.379463 0.306112 -0.030961 -0.231929 0.332690 -0.542140 31O 3px 0.636034 -0.822478 -0.027317 -0.335952 -0.058454 0.904165 31O 3py -0.661430 -0.459804 0.167600 0.425380 -0.254351 0.508594 31O 1dz2 0.001215 -0.001097 -0.000107 -0.000192 -0.000560 0.000448 31O 1dxz -0.000648 0.002290 0.001133 0.002922 -0.000059 -0.003193 31O 1dyz 0.000181 0.003054 -0.003483 -0.002461 0.001787 -0.003967 31O 1dx2y2 -0.001895 -0.001067 -0.002539 -0.002467 -0.001390 -0.002911 31O 1dxy 0.002606 -0.004505 -0.001507 -0.003488 -0.001322 0.004025 31O 2dz2 0.142218 -0.252403 0.026925 -0.036517 -0.083218 0.029295 31O 2dxz -0.087553 -0.041943 0.095368 0.104911 -0.065755 0.131617 31O 2dyz 0.012405 -0.132829 -0.145201 -0.062025 0.126607 0.231921 31O 2dx2y2 -0.190572 -0.050571 -0.111225 -0.025158 -0.138854 -0.043501 31O 2dxy 0.153228 0.173573 -0.070423 -0.008334 0.030115 -0.003364 31O 1f0 -0.002982 -0.009756 0.000403 0.003146 0.000205 0.009605 31O 1f+1 -0.002844 0.001299 -0.000620 0.002972 -0.000377 0.003031 31O 1f-1 0.001064 -0.005008 0.001431 0.000151 0.001981 -0.000761 31O 1f+2 -0.000190 0.001887 0.004718 0.002883 -0.000250 -0.001792 31O 1f-2 0.002530 0.013880 0.002830 -0.001841 -0.000134 -0.012752 31O 1f+3 -0.002907 -0.005369 -0.000105 0.003359 0.000500 0.002437 31O 1f-3 0.003891 0.012313 0.001711 -0.001993 -0.000312 -0.006626 32O 1s 0.000413 -0.001161 0.001594 -0.003175 -0.001914 -0.000238 32O 2s 0.000718 -0.003906 0.005846 -0.007892 -0.007370 -0.000805 32O 3s 0.009066 0.029277 -0.053435 -0.002858 0.072969 0.005164 32O 4s -0.067807 -0.054566 0.144584 0.199802 -0.216242 -0.003075 32O 5s 0.108192 -0.180521 -0.048816 -0.298118 0.130815 -0.038581 32O 1pz -0.028612 -0.001183 0.011444 -0.007779 0.023994 0.038903 32O 1px -0.013682 0.000478 0.010099 0.008951 -0.000348 0.012549 32O 1py 0.007063 0.027594 -0.023393 -0.013423 0.032633 -0.001688 32O 2pz 0.051291 -0.006693 -0.018755 0.012186 -0.048889 -0.038321 32O 2px 0.026581 0.014653 -0.047499 -0.005763 0.033039 -0.011006 32O 2py -0.018505 -0.044314 0.061500 0.048892 -0.085162 -0.000225 32O 3pz -0.391886 -0.134729 0.151848 -0.009241 0.235921 0.245983 32O 3px -0.118074 0.042282 0.049714 -0.105295 0.132457 0.134121 32O 3py 0.041351 -0.131030 -0.008771 -0.097501 0.055469 0.003214 32O 1dz2 -0.000656 -0.001554 -0.001678 -0.000694 0.000266 0.000152 32O 1dxz 0.001878 0.001340 0.001394 0.000648 0.001496 -0.000924 32O 1dyz -0.003286 -0.001152 0.002598 -0.000218 0.002485 0.004124 32O 1dx2y2 0.000702 0.000035 0.002121 0.000017 -0.000837 0.000084 32O 1dxy -0.000932 0.002859 -0.000725 -0.000063 0.003005 0.000879 32O 2dz2 -0.026747 -0.086327 0.038056 0.024620 -0.044443 -0.038888 32O 2dxz 0.027534 -0.012342 0.025747 0.034059 -0.061456 0.027490 32O 2dyz 0.043303 -0.068706 -0.002984 0.004015 -0.070750 -0.062530 32O 2dx2y2 0.033400 -0.022964 -0.006436 -0.038945 -0.010101 -0.007040 32O 2dxy 0.025056 0.147561 -0.077760 -0.009459 0.077743 -0.012778 32O 1f0 -0.000425 -0.001293 0.004027 0.004047 -0.005317 -0.000024 32O 1f+1 0.001564 0.001748 -0.001257 -0.002133 0.003875 0.000426 32O 1f-1 0.001997 -0.003560 0.004503 0.004969 -0.007815 -0.002534 32O 1f+2 0.000667 0.000718 -0.003774 -0.003256 0.003357 0.000119 32O 1f-2 -0.005676 -0.000760 0.002437 0.001783 -0.000441 0.002690 32O 1f+3 0.001107 0.001061 -0.000338 -0.001064 0.001891 -0.000309 32O 1f-3 0.003370 0.004327 -0.003998 -0.000881 0.003335 -0.001461 33O 1s 0.004195 -0.006674 0.001682 0.004288 0.008373 -0.002828 33O 2s 0.012501 -0.024186 0.004987 0.009298 0.023346 -0.009914 33O 3s -0.057999 0.194851 -0.025219 0.044620 -0.071466 0.081076 33O 4s 0.037926 -0.437858 0.029956 -0.422240 -0.135239 -0.203187 33O 5s 0.093126 -3.179055 0.262054 -1.146348 1.161874 -1.823189 33O 1pz 0.022732 0.013290 0.010983 -0.015509 -0.020032 -0.018750 33O 1px 0.031038 0.023462 0.010476 0.013359 0.018983 -0.022222 33O 1py 0.022439 -0.025384 0.022574 -0.033200 -0.036936 0.036321 33O 2pz 0.108885 -0.368504 0.073349 -0.199827 0.126725 -0.201227 33O 2px -0.055089 0.456426 -0.057301 0.275274 -0.067469 0.234877 33O 2py 0.042072 -0.057402 0.031126 -0.014151 0.055982 -0.008954 33O 3pz -0.610439 -0.474086 -0.210395 -0.721053 -1.024177 -0.317591 33O 3px -0.410301 1.228623 -0.155598 0.509371 -0.269011 0.654965 33O 3py -0.490593 0.123212 -0.398605 -0.278563 -0.647012 0.298308 33O 1dz2 -0.002256 0.002101 -0.002681 0.002183 0.003035 0.000853 33O 1dxz 0.000866 -0.007478 -0.000157 -0.001577 0.002312 -0.004476 33O 1dyz -0.001083 0.000171 0.000211 0.002761 0.004170 -0.000386 33O 1dx2y2 0.002686 0.004358 0.000307 -0.001152 -0.002751 0.001109 33O 1dxy 0.001141 -0.003524 0.001352 -0.001149 0.001870 -0.003142 33O 2dz2 -0.084747 -0.062338 -0.158391 -0.023995 0.025673 -0.136208 33O 2dxz 0.070032 0.213567 -0.058979 0.115321 0.061178 0.099234 33O 2dyz 0.103368 -0.229262 0.137510 -0.072600 0.118142 0.028879 33O 2dx2y2 0.178820 -0.114105 -0.009647 -0.165092 -0.034535 -0.069126 33O 2dxy 0.202797 0.022140 0.121704 0.029219 0.153591 -0.242447 33O 1f0 0.000964 0.005448 -0.001609 0.004996 0.000461 0.007746 33O 1f+1 0.001556 0.010254 -0.001598 0.010145 0.004310 0.006973 33O 1f-1 0.000703 -0.003745 0.000286 -0.003388 -0.003047 -0.000403 33O 1f+2 0.000027 -0.019475 -0.000397 -0.013040 0.000595 -0.005946 33O 1f-2 -0.001381 0.004026 -0.001531 0.001496 -0.000909 0.000430 33O 1f+3 0.000739 -0.010146 0.000706 -0.006703 0.000526 -0.003041 33O 1f-3 0.001354 0.001890 0.000831 0.004005 0.003992 -0.003173 34O 1s 0.001403 -0.004155 0.008587 0.006898 -0.000207 0.005604 34O 2s 0.004678 -0.015223 0.025154 0.017059 -0.001217 0.018811 34O 3s -0.034527 0.128785 -0.108084 0.011214 0.016276 -0.128382 34O 4s 0.094468 -0.354386 0.016035 -0.435756 -0.045207 0.175003 34O 5s -0.267788 -2.096529 1.464873 -0.679742 -0.308027 2.755678 34O 1pz 0.030739 0.046003 -0.009676 -0.017488 -0.003615 0.024112 34O 1px -0.007907 -0.002560 -0.021803 -0.021850 -0.028656 -0.004882 34O 1py -0.039007 0.020210 -0.010956 0.025002 0.001611 0.019623 34O 2pz 0.022328 0.048454 0.034507 0.047611 0.000828 0.005869 34O 2px 0.082804 -0.420481 0.254900 -0.277261 -0.049536 0.376579 34O 2py -0.048144 0.089540 -0.117289 0.024774 -0.001081 -0.084856 34O 3pz -0.358497 0.398499 -0.719348 -0.235993 0.190576 -0.230143 34O 3px 0.102159 -0.763952 -0.055395 -0.797567 0.046011 1.055973 34O 3py 0.404048 -0.064737 1.114154 0.636073 0.075183 0.126502 34O 1dz2 -0.000409 -0.001646 0.000041 0.000218 -0.001018 0.003684 34O 1dxz -0.002970 -0.000570 0.000079 0.002629 -0.000971 -0.001604 34O 1dyz 0.000694 0.001970 -0.003755 -0.002453 0.001357 -0.002154 34O 1dx2y2 0.001897 0.006367 -0.003253 -0.000502 -0.000705 -0.003552 34O 1dxy 0.003125 -0.001622 0.000151 -0.003506 0.000973 0.005513 34O 2dz2 -0.090435 0.115838 -0.045672 0.153966 -0.092585 -0.102421 34O 2dxz -0.187801 0.183368 -0.108520 0.068057 -0.035017 0.070214 34O 2dyz -0.152201 0.040517 -0.286038 -0.026689 0.115073 -0.218212 34O 2dx2y2 0.039122 -0.031023 -0.028161 -0.117575 -0.104289 0.144140 34O 2dxy 0.150092 0.211209 0.025580 0.030667 0.068022 -0.035548 34O 1f0 -0.000366 -0.003591 0.004338 0.001834 0.000109 0.000579 34O 1f+1 0.000259 0.006615 -0.002447 0.009408 0.000683 -0.012297 34O 1f-1 0.000423 0.000762 0.000918 -0.000213 0.001827 0.003351 34O 1f+2 -0.001422 0.002495 0.000494 0.003531 -0.000176 -0.002292 34O 1f-2 -0.002492 0.002279 -0.001466 -0.000589 0.000474 -0.000464 34O 1f+3 0.000773 0.011579 -0.003830 0.009662 0.002317 -0.011406 34O 1f-3 0.001815 -0.008659 -0.001612 -0.010286 -0.002809 0.005054 35O 1s -0.001636 0.002548 -0.002640 0.007257 0.009121 0.002870 35O 2s -0.004185 0.013138 -0.007578 0.020660 0.025003 0.011139 35O 3s 0.004168 -0.179246 0.030368 -0.061493 -0.065201 -0.106828 35O 4s 0.041848 0.597833 -0.003879 -0.150445 -0.246542 0.329453 35O 5s 0.310390 3.341484 -0.127600 0.825141 1.052541 1.291870 35O 1pz -0.013504 -0.000015 -0.006861 -0.022306 -0.012169 0.018894 35O 1px 0.041988 0.006691 0.024157 0.005395 -0.016521 -0.000759 35O 1py -0.007016 0.056555 0.009289 -0.015126 -0.031569 -0.020603 35O 2pz -0.041637 0.049599 -0.037378 0.008243 0.039488 0.038449 35O 2px 0.016291 0.622884 -0.051557 -0.008295 -0.015067 0.298100 35O 2py -0.035021 0.291826 -0.037529 0.017676 0.029075 0.105077 35O 3pz 0.635765 -0.060810 0.402355 -0.322227 -0.468612 -0.098109 35O 3px -0.170007 1.377742 -0.127384 0.121569 0.058633 0.884328 35O 3py 0.406691 0.499970 0.013945 -0.154372 -0.175203 0.094017 35O 1dz2 0.000841 0.002667 -0.001776 0.001486 0.002963 0.004596 35O 1dxz 0.002300 -0.004830 0.000990 -0.000506 0.001067 -0.001024 35O 1dyz 0.000226 -0.001461 0.000969 0.002551 0.004701 0.001345 35O 1dx2y2 -0.000744 -0.002707 -0.000792 -0.002838 -0.001856 -0.000897 35O 1dxy 0.001758 -0.006887 0.000859 -0.001544 -0.000263 -0.003123 35O 2dz2 0.019303 -0.107320 -0.143258 -0.048785 0.069880 0.042651 35O 2dxz 0.244676 0.004311 0.065650 0.008724 -0.004362 0.063321 35O 2dyz -0.026368 0.189856 0.074581 0.068895 0.169323 0.121575 35O 2dx2y2 -0.061574 0.106397 -0.128381 -0.065935 -0.080913 0.281387 35O 2dxy 0.066750 0.303820 0.001452 -0.001286 -0.025658 -0.001236 35O 1f0 -0.001258 -0.003582 -0.002753 0.002903 0.003252 -0.004973 35O 1f+1 -0.004310 -0.015089 -0.001439 0.002421 0.000815 -0.007693 35O 1f-1 -0.000400 -0.005007 0.000015 -0.001189 -0.003848 -0.002546 35O 1f+2 0.003140 0.004133 0.000383 -0.001845 -0.000649 -0.001782 35O 1f-2 -0.000737 0.006473 -0.001167 -0.001427 -0.002878 0.002976 35O 1f+3 -0.000978 -0.006153 0.001520 -0.000436 -0.001282 -0.004748 35O 1f-3 -0.004827 -0.024990 0.000817 0.001939 -0.000106 -0.006858 342 343 344 345 346 347 1.84496 1.86854 1.87245 1.88267 1.89470 1.90800 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.001039 -0.000046 -0.000735 -0.000709 0.007777 -0.000966 0Cu 2s -0.002355 0.000161 0.002459 -0.000461 -0.016523 0.000301 0Cu 3s 0.010092 -0.000352 -0.005808 -0.010333 0.077451 -0.012552 0Cu 4s 0.009869 -0.000889 -0.017214 0.021271 0.063938 0.014946 0Cu 5s -0.062656 -0.000717 0.117313 0.076412 -1.092219 0.021994 0Cu 6s -0.056250 0.009233 -0.055450 0.291093 0.531303 -0.107780 0Cu 1pz 0.000967 -0.012894 -0.001240 0.005141 -0.003729 0.012121 0Cu 1px -0.002227 -0.005598 -0.001746 -0.005987 0.003694 -0.012296 0Cu 1py 0.001518 0.002058 -0.013520 -0.003106 -0.001548 0.026166 0Cu 2pz -0.003101 0.047518 0.003960 -0.018803 0.012081 -0.047051 0Cu 2px 0.007871 0.020411 0.005574 0.020177 -0.011991 0.044225 0Cu 2py -0.006626 -0.007080 0.049316 0.012156 0.006104 -0.104038 0Cu 3pz -0.000134 -0.059961 0.002866 0.026564 0.003303 0.091363 0Cu 3px -0.008890 -0.024003 -0.000039 -0.013783 -0.003255 -0.054641 0Cu 3py 0.020247 0.002945 -0.056795 -0.025227 -0.011662 0.223896 0Cu 1dz2 0.074877 0.017539 0.013142 0.006500 0.002634 0.007144 0Cu 1dxz 0.036013 -0.034405 -0.007081 0.006203 -0.001327 0.004769 0Cu 1dyz -0.036600 -0.014170 0.007217 0.000546 0.005703 0.004403 0Cu 1dx2y2 0.055290 -0.014382 0.027106 -0.014069 -0.009883 -0.006525 0Cu 1dxy 0.010130 -0.001477 -0.042000 -0.003637 -0.012277 -0.011455 0Cu 2dz2 0.009014 0.009653 0.002881 0.001111 0.009648 0.005858 0Cu 2dxz 0.008546 -0.019947 -0.007002 0.002319 0.004329 -0.009279 0Cu 2dyz -0.019251 -0.010619 0.003675 -0.000871 0.004176 0.003973 0Cu 2dx2y2 0.009498 -0.009824 0.010095 -0.004746 -0.013967 0.004284 0Cu 2dxy -0.004378 0.000831 -0.022807 0.000893 -0.009668 -0.017541 0Cu 3dz2 -0.249845 -0.097217 -0.063535 -0.032646 -0.097954 -0.073081 0Cu 3dxz -0.147001 0.223491 0.070324 -0.036480 -0.034319 0.054585 0Cu 3dyz 0.224591 0.148146 -0.043905 0.011083 -0.051994 -0.065877 0Cu 3dx2y2 -0.209914 0.109139 -0.134756 0.084035 0.150102 -0.016345 0Cu 3dxy 0.015333 0.003875 0.270720 0.012052 0.115959 0.179707 0Cu 4pz 0.061318 -0.617113 -0.241689 -0.017882 -0.353256 -0.316136 0Cu 4px -0.013057 -0.239040 0.007002 -0.064311 0.281243 0.044998 0Cu 4py -0.106146 0.198188 -0.679942 0.095776 -0.082571 -0.808350 0Cu 4dz2 -0.389156 -0.169136 -0.131966 -0.177535 -0.110663 -0.109729 0Cu 4dxz -0.094636 0.115855 0.050170 -0.294091 0.051520 0.239621 0Cu 4dyz -0.177035 -0.119840 -0.015035 0.016161 0.001799 -0.087959 0Cu 4dx2y2 -0.343369 0.063086 -0.064907 0.485845 0.273404 -0.092300 0Cu 4dxy -0.090287 -0.123654 0.190658 0.085019 0.178145 0.442619 0Cu 1f0 0.001891 -0.001483 -0.000677 -0.000863 0.001777 0.005553 0Cu 1f+1 -0.000284 -0.003143 0.000062 -0.000053 -0.001997 0.002039 0Cu 1f-1 -0.000300 -0.001370 -0.000488 -0.000148 -0.000075 0.010768 0Cu 1f+2 -0.001034 0.002449 0.000497 -0.001777 -0.003703 -0.001162 0Cu 1f-2 0.002862 0.001096 -0.001593 -0.001239 -0.001917 0.007965 0Cu 1f+3 -0.000760 -0.001496 0.003163 0.000700 -0.002862 -0.003603 0Cu 1f-3 -0.000184 -0.000266 -0.003438 -0.000762 -0.002745 0.004160 1Cu 1s 0.001036 -0.000008 -0.000720 0.000122 0.007733 0.001024 1Cu 2s -0.002329 0.000138 0.002533 0.001556 -0.016186 -0.000484 1Cu 3s 0.010090 0.000130 -0.005495 0.004232 0.077416 0.013034 1Cu 4s 0.009593 -0.001351 -0.018592 -0.024176 0.060049 -0.013705 1Cu 5s -0.062180 -0.000588 0.121046 -0.003288 -1.078940 -0.037273 1Cu 6s -0.064934 0.007496 -0.059196 -0.316068 0.499767 0.119818 1Cu 1pz -0.001262 0.013390 0.001664 0.004687 0.004204 0.012614 1Cu 1px 0.002169 0.005855 0.001271 -0.005752 -0.004734 -0.012003 1Cu 1py -0.001486 -0.002246 0.013912 -0.003637 0.000950 0.025245 1Cu 2pz 0.004235 -0.049804 -0.005797 -0.017410 -0.013811 -0.048493 1Cu 2px -0.007661 -0.021478 -0.003930 0.019342 0.015583 0.043268 1Cu 2py 0.006602 0.007540 -0.051219 0.014207 -0.003826 -0.100808 1Cu 3pz -0.001944 0.067805 0.002498 0.027820 -0.000871 0.089225 1Cu 3px 0.008599 0.026645 -0.001469 -0.012955 -0.000018 -0.054707 1Cu 3py -0.021182 -0.001160 0.064115 -0.028759 0.007608 0.221587 1Cu 1dz2 0.075559 0.017440 0.012671 -0.009615 0.000821 -0.006392 1Cu 1dxz 0.036396 -0.034423 -0.007218 -0.006459 -0.002794 -0.004699 1Cu 1dyz -0.037573 -0.014081 0.006783 0.000039 0.005527 -0.004473 1Cu 1dx2y2 0.055704 -0.014047 0.028011 0.012433 -0.008155 0.006100 1Cu 1dxy 0.010011 -0.001344 -0.041796 0.005301 -0.011803 0.013149 1Cu 2dz2 0.009196 0.009443 0.002560 -0.002488 0.009023 -0.004675 1Cu 2dxz 0.008540 -0.019519 -0.006770 -0.002349 0.003716 0.008500 1Cu 2dyz -0.019283 -0.010383 0.003366 0.001141 0.003629 -0.003797 1Cu 2dx2y2 0.009606 -0.009673 0.010141 0.005595 -0.013118 -0.004940 1Cu 2dxy -0.004376 0.000955 -0.022122 0.000522 -0.009863 0.018816 1Cu 3dz2 -0.252461 -0.095896 -0.058309 0.052422 -0.086349 0.059628 1Cu 3dxz -0.148057 0.221803 0.069483 0.036980 -0.024937 -0.046481 1Cu 3dyz 0.227775 0.145913 -0.036879 -0.015143 -0.045877 0.060955 1Cu 3dx2y2 -0.211563 0.107012 -0.137554 -0.088232 0.137402 0.023591 1Cu 3dxy 0.015248 0.002241 0.266786 -0.027106 0.116271 -0.197322 1Cu 4pz -0.053781 0.562169 0.211202 -0.071043 0.347419 -0.258994 1Cu 4px 0.013696 0.225589 -0.008942 -0.061957 -0.285597 0.067549 1Cu 4py 0.118098 -0.229164 0.624329 0.077730 0.091409 -0.865607 1Cu 4dz2 -0.385609 -0.162911 -0.118426 0.215477 -0.088974 0.102720 1Cu 4dxz -0.089745 0.109733 0.054706 0.278836 0.097462 -0.209071 1Cu 4dyz -0.155454 -0.114676 -0.007010 0.004384 -0.006082 0.149486 1Cu 4dx2y2 -0.343988 0.053464 -0.086174 -0.499505 0.204208 0.128194 1Cu 4dxy -0.084663 -0.121293 0.181287 -0.083852 0.160286 -0.448759 1Cu 1f0 -0.001954 0.001604 0.000976 -0.000919 -0.001816 0.005673 1Cu 1f+1 0.000191 0.003471 0.000107 -0.000179 0.001932 0.002053 1Cu 1f-1 0.000178 0.001974 0.001131 -0.000130 0.000045 0.010517 1Cu 1f+2 0.001111 -0.002961 -0.000708 -0.002103 0.003517 -0.000756 1Cu 1f-2 -0.002937 -0.000932 0.001956 -0.001393 0.001675 0.008080 1Cu 1f+3 0.000759 0.001618 -0.003339 0.000795 0.002903 -0.003718 1Cu 1f-3 0.000100 0.000405 0.003727 -0.001051 0.002708 0.004138 2C 1s 0.003368 0.004354 -0.000711 -0.000555 -0.003361 -0.009107 2C 2s 0.012130 0.016248 -0.003255 -0.002205 -0.010041 -0.037377 2C 3s -0.157567 -0.259641 0.018134 0.042186 0.313266 0.543714 2C 4s 0.527186 0.944462 0.066359 -0.164478 -1.669035 -1.523921 2C 5s -0.062137 0.792800 -0.302326 0.063378 0.640908 -2.302884 2C 1pz 0.055060 -0.048064 0.018839 -0.080944 -0.114568 0.239320 2C 1px 0.028199 0.094984 0.135322 0.175249 -0.062828 0.126965 2C 1py -0.119491 -0.017698 0.004963 0.087262 0.137645 -0.060567 2C 2pz 0.029769 0.433862 -0.015810 0.244288 -0.324653 -1.166785 2C 2px -0.038575 -0.165474 -0.328027 -0.704144 0.155654 -0.564634 2C 2py 0.450145 0.288722 0.057557 -0.352150 -0.943027 -0.031665 2C 3pz 0.042217 0.256350 -0.107581 -0.007186 -0.055724 -0.659858 2C 3px -0.018895 0.150459 0.054460 -0.035008 -0.016986 -0.152643 2C 3py 0.060097 0.127741 -0.024348 0.014004 0.070346 -0.427259 2C 1dz2 -0.026112 0.012772 0.012244 0.003086 -0.000616 0.005851 2C 1dxz -0.004540 -0.024979 -0.021478 -0.003289 -0.023227 0.011179 2C 1dyz 0.011696 -0.015824 -0.008320 -0.013304 0.036511 -0.002143 2C 1dx2y2 -0.020372 0.000176 -0.011976 -0.022762 0.005180 -0.014041 2C 1dxy -0.003084 -0.023427 -0.006613 0.051400 0.011029 -0.000167 2C 2dz2 0.056591 0.125079 -0.009724 0.053867 -0.182882 -0.288949 2C 2dxz 0.066373 0.088036 0.020330 -0.113333 -0.083082 -0.136919 2C 2dyz 0.087866 0.162797 -0.020356 -0.095764 -0.344777 -0.351838 2C 2dx2y2 -0.091362 -0.104177 -0.061998 -0.037558 0.229053 -0.059616 2C 2dxy -0.028254 0.103886 0.033620 0.045755 0.016019 -0.161277 2C 1f0 -0.023461 0.002415 -0.014248 -0.063935 -0.020272 -0.013812 2C 1f+1 -0.019951 -0.000668 0.003412 0.057768 0.027182 -0.040391 2C 1f-1 0.010321 0.023095 0.026872 0.029257 -0.081253 0.029883 2C 1f+2 -0.013179 0.003103 0.008593 0.030819 -0.018432 0.036321 2C 1f-2 0.005808 0.002303 0.003660 -0.028809 -0.056783 0.019445 2C 1f+3 0.008215 -0.013438 -0.015191 -0.053598 0.005761 -0.005768 2C 1f-3 0.001195 -0.005432 -0.009716 -0.014076 0.027203 -0.039411 3C 1s -0.003589 -0.003738 -0.001163 -0.001796 -0.001927 0.010529 3C 2s -0.011987 -0.014158 -0.004629 -0.007365 -0.004628 0.040951 3C 3s 0.178707 0.216835 0.048140 0.091101 0.222401 -0.581115 3C 4s -0.701814 -0.760280 -0.080671 -0.205644 -1.310759 1.684342 3C 5s 0.236038 -0.908160 0.090375 -0.482923 0.947538 1.391909 3C 1pz 0.133347 -0.019063 0.045409 -0.129378 0.118101 -0.061769 3C 1px 0.030808 0.119393 -0.068071 0.182626 -0.008982 -0.007389 3C 1py 0.093031 0.006232 -0.054695 -0.035518 0.120374 0.171604 3C 2pz -0.545628 -0.125515 -0.094095 0.472065 -0.765096 0.384645 3C 2px -0.195991 -0.374885 0.146918 -0.730048 -0.217498 0.134595 3C 2py -0.020589 0.254674 0.142048 0.160376 0.136319 -1.036513 3C 3pz -0.027429 -0.141655 0.038098 -0.102151 0.121462 0.277709 3C 3px -0.006496 0.005395 -0.054828 -0.076756 0.008343 0.175479 3C 3py -0.009240 0.302961 0.007469 0.107657 -0.063190 -0.562559 3C 1dz2 -0.022889 0.000468 -0.012518 -0.035733 0.001254 0.013804 3C 1dxz -0.020317 0.001466 0.011491 0.044878 -0.004121 0.010015 3C 1dyz 0.001047 -0.022165 0.017618 0.010865 -0.033650 -0.003352 3C 1dx2y2 -0.014393 -0.014396 0.012449 0.003171 0.019098 0.017248 3C 1dxy -0.000223 0.021576 -0.022715 0.012005 -0.014060 0.007222 3C 2dz2 -0.046807 -0.007213 0.061447 0.022236 -0.049673 -0.153697 3C 2dxz -0.117643 -0.001480 -0.060066 0.080340 -0.179658 0.083239 3C 2dyz 0.065949 0.132687 0.018304 0.002092 0.215651 -0.350616 3C 2dx2y2 0.122060 0.144020 -0.009547 0.009547 0.161695 -0.254970 3C 2dxy 0.073204 0.080496 0.023739 0.164486 0.141460 -0.182497 3C 1f0 0.019127 0.020907 -0.015439 0.040620 0.050141 0.028111 3C 1f+1 0.002672 -0.009437 0.000699 -0.058104 0.025789 0.015000 3C 1f-1 0.018041 -0.010486 0.011523 -0.019041 -0.025680 -0.029921 3C 1f+2 0.023716 0.006007 -0.003323 -0.022463 0.072677 0.013502 3C 1f-2 0.006291 0.010184 -0.003991 0.043090 -0.013865 -0.019288 3C 1f+3 -0.003264 0.009346 0.003359 0.074880 -0.031712 0.015550 3C 1f-3 -0.028316 0.001877 0.005237 0.030569 -0.020687 -0.013143 4C 1s 0.001397 -0.002281 0.000515 -0.000725 -0.002570 0.014733 4C 2s 0.004277 -0.007563 0.000836 -0.002224 -0.004279 0.050807 4C 3s -0.014639 0.129614 -0.169200 -0.003350 0.358638 -1.271333 4C 4s -0.097816 -0.509727 0.885260 0.089816 -1.654029 5.329820 4C 5s 0.584520 0.175891 0.404282 0.062669 -1.122380 2.069993 4C 1pz -0.096376 -0.088619 -0.095488 0.008342 0.349061 -0.204950 4C 1px -0.071412 0.059440 0.007972 0.072915 0.066869 -0.034781 4C 1py 0.033294 -0.018835 -0.010362 -0.000377 0.112033 0.058734 4C 2pz 0.341722 0.670549 0.393838 0.061710 -2.178744 0.837089 4C 2px 0.436492 -0.361927 0.193667 -0.675115 -0.037868 -0.271820 4C 2py 0.084935 0.219189 0.170380 -0.119421 -0.835867 -0.264002 4C 3pz 0.362209 1.212385 -0.096385 0.000877 0.009813 -1.798704 4C 3px 0.191147 -0.392442 -0.509323 0.135013 -0.078306 -0.394544 4C 3py 0.250273 0.583368 -0.243037 0.045581 -0.068711 -1.071748 4C 1dz2 0.031041 0.003269 0.014869 0.010895 0.003106 0.014597 4C 1dxz 0.019189 -0.020522 -0.012736 -0.019454 -0.012409 0.006117 4C 1dyz -0.018808 -0.008673 -0.007200 -0.013000 0.001699 -0.017078 4C 1dx2y2 0.024110 -0.003547 -0.006102 -0.026778 0.017318 0.013867 4C 1dxy 0.001014 -0.007587 -0.005932 0.035193 0.004758 0.003261 4C 2dz2 -0.114546 -0.166529 -0.149512 0.140873 0.333331 0.098608 4C 2dxz 0.027321 -0.035571 0.054252 -0.191475 0.629690 -0.528006 4C 2dyz -0.086106 -0.115579 0.025593 0.189051 0.169827 0.401959 4C 2dx2y2 0.088009 0.099733 0.157167 0.197902 -0.502997 0.491708 4C 2dxy 0.054384 -0.009377 0.163717 -0.585277 -0.025491 0.156119 4C 1f0 -0.041475 0.005842 -0.011561 0.019036 0.035187 -0.063906 4C 1f+1 -0.036169 -0.003261 -0.027735 -0.015121 0.042720 -0.077008 4C 1f-1 -0.000716 0.015107 -0.014686 -0.009693 0.035778 -0.081159 4C 1f+2 -0.023319 0.009714 0.016065 0.003488 -0.038426 0.062806 4C 1f-2 0.015401 -0.007150 -0.011965 0.011979 0.015244 -0.046136 4C 1f+3 -0.021654 0.012840 0.004935 0.032269 -0.008654 0.023792 4C 1f-3 0.025153 0.015277 0.000456 0.018130 0.027738 -0.045703 5C 1s -0.002424 0.002035 -0.000243 0.002050 -0.001994 -0.007461 5C 2s -0.006702 0.006640 -0.001366 0.006743 -0.002620 -0.027227 5C 3s 0.140389 -0.106947 -0.123844 -0.196996 0.368078 0.924352 5C 4s -0.466309 0.391592 0.744986 0.865198 -1.792033 -4.209730 5C 5s -0.813057 -0.123320 0.251369 0.445769 -0.960204 -1.918383 5C 1pz -0.036189 0.015414 -0.004939 0.004131 0.106583 0.038205 5C 1px 0.072661 0.054637 -0.087315 0.072575 0.056718 0.047363 5C 1py -0.167319 -0.043152 0.020707 0.063124 -0.309795 -0.041880 5C 2pz -0.002978 -0.248522 -0.024988 0.175001 -0.792218 0.051711 5C 2px -0.644648 -0.094917 0.481505 -0.754744 -0.363821 -0.284815 5C 2py 0.707897 0.412516 -0.098254 -0.353133 1.848292 0.047106 5C 3pz -0.097647 -0.462411 -0.183422 -0.234023 0.193872 0.734009 5C 3px -0.223170 -0.926280 0.552580 0.005917 0.287183 0.389030 5C 3py 0.255633 0.913137 0.119153 0.354880 -0.391974 -1.186053 5C 1dz2 0.032439 -0.001626 0.002665 -0.021643 -0.012377 -0.019460 5C 1dxz 0.008763 0.000431 0.009244 0.038251 -0.019315 -0.004315 5C 1dyz -0.020793 -0.010875 0.007767 -0.001298 -0.000948 0.008788 5C 1dx2y2 0.025424 -0.014213 0.012040 -0.001553 0.009636 -0.017927 5C 1dxy 0.001643 0.012022 -0.017632 0.027874 -0.004809 -0.000989 5C 2dz2 0.099725 -0.059465 -0.059977 0.310710 0.107807 0.351202 5C 2dxz 0.096161 0.141936 -0.058535 -0.581697 0.388977 0.078692 5C 2dyz -0.078161 -0.005040 -0.078773 -0.283477 0.039209 0.457845 5C 2dx2y2 -0.285287 -0.008084 0.078045 -0.157522 -0.570862 -0.346423 5C 2dxy 0.005291 -0.248647 0.064963 0.167581 -0.257553 0.141178 5C 1f0 -0.016036 -0.003344 0.013601 -0.029352 0.003316 -0.025588 5C 1f+1 -0.024878 0.007976 -0.022199 0.019778 0.021252 0.037546 5C 1f-1 0.028565 -0.005494 0.009627 0.005265 0.003926 -0.009370 5C 1f+2 0.015947 0.004943 0.011146 0.029919 -0.034191 -0.047873 5C 1f-2 0.005913 0.011423 -0.002063 0.009932 -0.039700 -0.058089 5C 1f+3 0.032686 -0.005380 -0.017151 -0.029611 0.050929 0.067112 5C 1f-3 -0.052216 -0.002628 0.010897 0.006344 -0.035667 -0.047545 6C 1s -0.002398 0.001774 -0.000298 -0.002109 -0.002214 0.007244 6C 2s -0.006593 0.005744 -0.001503 -0.007208 -0.003371 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0.001611 -0.001805 0.003326 -0.001189 0.002898 31O 1f-1 0.004222 0.000201 0.000596 -0.003305 -0.003531 0.001529 31O 1f+2 0.001477 -0.000353 -0.000077 -0.000287 0.002497 -0.004065 31O 1f-2 0.002435 -0.003431 0.006842 0.005710 0.013968 -0.007496 31O 1f+3 0.000018 0.007043 -0.004624 -0.003253 -0.004362 0.004091 31O 1f-3 -0.001970 -0.000742 0.001322 0.007683 0.009363 -0.006723 32O 1s 0.002384 -0.000133 -0.003408 -0.000360 0.006780 -0.001218 32O 2s 0.007936 -0.000530 -0.011775 -0.002022 0.022027 -0.003754 32O 3s -0.058936 0.004980 0.092559 0.030581 -0.140985 0.021591 32O 4s 0.112684 -0.016335 -0.207918 -0.135633 0.231630 -0.036594 32O 5s 0.082939 0.014322 0.029575 0.303077 0.028162 0.004366 32O 1pz 0.008916 0.017739 0.002934 -0.006961 0.011307 -0.012275 32O 1px 0.007549 0.008887 -0.007756 0.022205 -0.051431 0.018983 32O 1py 0.003031 0.005078 0.019667 0.032686 -0.063220 0.015539 32O 2pz -0.024927 -0.062247 -0.022464 -0.003770 0.013091 0.010949 32O 2px -0.063732 -0.024297 0.057088 -0.000173 -0.044535 0.004895 32O 2py 0.055760 -0.004554 -0.097934 -0.031853 0.090595 -0.031724 32O 3pz -0.018494 0.204066 0.082638 -0.083008 0.042253 0.014324 32O 3px 0.126075 0.075822 -0.093387 0.140501 -0.061499 -0.036715 32O 3py 0.034010 -0.002230 0.075510 -0.016783 0.066397 -0.043208 32O 1dz2 0.002863 -0.002349 0.001646 -0.000097 -0.000744 -0.000813 32O 1dxz -0.000281 0.003634 0.001839 0.000414 -0.000380 0.001869 32O 1dyz -0.000365 0.004214 -0.001012 0.000025 -0.000419 -0.000432 32O 1dx2y2 0.003817 0.001680 -0.002264 -0.000221 -0.000162 -0.001486 32O 1dxy 0.000134 0.001699 0.003309 -0.000555 0.000709 0.003387 32O 2dz2 -0.002459 0.036251 -0.017093 -0.027057 0.031490 0.005781 32O 2dxz 0.015082 -0.058050 -0.049692 0.011114 -0.008908 -0.032462 32O 2dyz -0.014111 -0.113043 -0.014124 -0.008786 0.007355 -0.058101 32O 2dx2y2 0.000121 -0.025755 0.059448 -0.038198 0.066437 -0.016062 32O 2dxy -0.011242 -0.034611 0.031015 0.013698 -0.007096 0.068258 32O 1f0 0.005615 0.000171 -0.006213 -0.001717 0.006629 -0.000882 32O 1f+1 -0.004719 0.002179 0.003615 0.001491 -0.003987 0.001019 32O 1f-1 0.002968 -0.001578 -0.007170 -0.002604 0.008570 -0.001276 32O 1f+2 -0.002831 -0.001171 0.004156 0.001658 -0.005057 -0.000041 32O 1f-2 0.006257 0.001661 -0.001880 -0.001276 0.004778 0.000002 32O 1f+3 0.001584 0.000821 0.001434 0.001015 -0.002879 0.000250 32O 1f-3 -0.003464 -0.000649 0.005671 0.000871 -0.003107 0.003857 33O 1s -0.002962 0.002643 0.004420 -0.002021 0.001244 0.000220 33O 2s -0.008424 0.006313 0.011535 -0.004515 0.006515 0.005623 33O 3s 0.028941 0.001301 -0.016627 -0.014599 -0.109779 -0.149857 33O 4s 0.034603 -0.117515 -0.167956 0.220661 0.474739 0.650939 33O 5s -0.038692 -0.670031 0.026953 0.493463 2.190598 2.350413 33O 1pz 0.031904 0.026662 0.018410 0.005382 -0.022231 -0.008254 33O 1px -0.008108 0.033022 0.027664 -0.011152 -0.017829 -0.017158 33O 1py -0.019381 0.012068 0.020793 -0.024999 -0.026229 0.050727 33O 2pz -0.017576 -0.046028 -0.025348 0.079999 0.377642 0.394619 33O 2px -0.039606 0.121643 0.081212 -0.154490 -0.365042 -0.469760 33O 2py 0.024224 0.007698 0.047713 -0.016699 0.073724 0.028672 33O 3pz 0.192242 -0.400489 -0.352725 0.257272 0.245447 0.682921 33O 3px 0.189192 -0.108080 -0.297950 -0.009019 -0.968909 -0.963419 33O 3py -0.209533 -0.173447 -0.509465 -0.240594 -0.130261 0.124497 33O 1dz2 -0.005290 -0.002495 -0.006098 0.002390 0.003055 -0.000737 33O 1dxz -0.000837 -0.000335 0.000595 0.000404 0.002549 0.003441 33O 1dyz 0.003932 0.000043 0.001069 0.000850 0.004562 -0.000814 33O 1dx2y2 -0.002307 0.005874 0.003073 -0.003544 0.000176 -0.000426 33O 1dxy -0.002257 0.004117 0.003813 0.000367 0.001798 0.000518 33O 2dz2 -0.157120 -0.163611 -0.203684 0.227189 0.002461 0.056820 33O 2dxz -0.156222 0.088653 0.026501 -0.075169 -0.156950 -0.111672 33O 2dyz 0.093166 0.012444 0.023381 -0.168619 0.171353 0.259514 33O 2dx2y2 -0.132816 0.205047 0.113521 -0.027842 0.196688 0.165359 33O 2dxy 0.016938 0.201383 0.218198 0.159480 0.062021 -0.079935 33O 1f0 -0.004562 0.002226 0.000596 -0.005176 -0.006646 -0.009883 33O 1f+1 -0.003439 0.005972 0.007720 -0.005396 -0.008574 -0.014898 33O 1f-1 0.000393 0.001281 0.001955 -0.000396 0.003797 -0.000250 33O 1f+2 -0.001555 -0.008096 -0.005978 0.002347 0.013116 0.020693 33O 1f-2 -0.000599 0.003994 0.003670 0.000105 -0.003411 -0.003113 33O 1f+3 -0.001203 -0.000760 -0.002569 -0.001771 0.010176 0.010910 33O 1f-3 0.001623 0.001484 0.002806 0.002769 -0.001033 -0.002751 34O 1s 0.002507 -0.002575 0.005039 0.001144 -0.000097 0.001591 34O 2s 0.009044 -0.007095 0.012463 0.002297 0.001379 0.000962 34O 3s -0.077969 0.022936 -0.001634 0.015731 -0.058081 0.087439 34O 4s 0.215486 0.004312 -0.261065 -0.195406 0.295395 -0.449168 34O 5s 0.971849 0.295576 -0.506118 -0.394544 1.136951 -1.879431 34O 1pz 0.020268 -0.026395 0.009376 0.021543 -0.025331 0.029898 34O 1px -0.006200 0.001527 -0.030763 -0.001652 0.004219 -0.022860 34O 1py 0.036317 0.028336 -0.033256 -0.021040 0.018072 0.047415 34O 2pz -0.035674 -0.040916 0.029771 0.034288 0.016138 0.026134 34O 2px 0.210838 0.016871 -0.192217 -0.159261 0.294719 -0.429952 34O 2py -0.080326 0.026962 -0.016914 0.004679 -0.106832 0.066934 34O 3pz 0.206211 0.333136 -0.206091 0.338174 -0.010671 0.056426 34O 3px 0.490128 -0.014277 -0.097157 -0.007424 0.500401 -0.858926 34O 3py 0.188737 -0.339242 0.596806 0.106684 0.098693 0.161109 34O 1dz2 -0.003088 0.000767 -0.002951 -0.001736 -0.003189 0.000317 34O 1dxz -0.003528 0.003463 -0.005749 -0.001176 0.001460 0.000429 34O 1dyz 0.002410 0.003291 -0.001734 0.001076 -0.003063 -0.000406 34O 1dx2y2 -0.005290 -0.002727 0.001611 0.002969 -0.000574 0.002326 34O 1dxy -0.002602 -0.004352 0.004191 0.003492 -0.001162 -0.002628 34O 2dz2 -0.248260 0.034162 -0.046964 0.026251 -0.107554 0.108126 34O 2dxz 0.002884 0.180373 -0.203467 0.236615 0.071087 0.023922 34O 2dyz 0.063880 0.152762 -0.110650 -0.137722 -0.171084 0.161498 34O 2dx2y2 -0.099619 -0.106304 -0.020106 0.078809 0.168384 -0.109359 34O 2dxy -0.039510 -0.192627 0.264842 0.158812 0.019968 0.134364 34O 1f0 0.000167 0.001868 0.000130 -0.002404 -0.000389 -0.001040 34O 1f+1 -0.009902 -0.004029 0.007088 -0.002664 -0.010733 0.013237 34O 1f-1 0.004713 0.000549 -0.003018 0.000724 -0.000356 -0.000097 34O 1f+2 -0.000188 0.003501 -0.002362 0.002055 -0.001201 0.000931 34O 1f-2 0.001478 0.002182 -0.001067 0.001923 -0.001263 -0.001653 34O 1f+3 -0.004514 -0.003146 0.008829 0.003690 -0.007865 0.014354 34O 1f-3 0.001302 0.004541 -0.009399 -0.004256 0.005102 -0.009352 35O 1s -0.002561 -0.004695 -0.003289 0.000529 -0.000478 0.002580 35O 2s -0.008399 -0.012181 -0.009949 -0.000017 0.000170 0.009563 35O 3s 0.054503 0.018472 0.054815 0.038355 -0.047126 -0.097592 35O 4s -0.105143 0.175588 -0.071297 -0.262216 0.249219 0.220351 35O 5s -0.546738 -0.243612 -0.655742 -0.515362 1.048463 1.421922 35O 1pz 0.034168 -0.021964 -0.007901 0.025686 -0.040790 0.011901 35O 1px 0.026367 0.007947 0.004821 0.003438 0.003482 -0.039022 35O 1py -0.024461 0.019326 -0.016082 0.013125 -0.012770 0.065540 35O 2pz -0.039123 -0.061715 -0.071576 0.005049 0.069896 0.063278 35O 2px -0.117995 0.078390 -0.088714 -0.197692 0.229041 0.255369 35O 2py -0.010646 -0.001594 -0.089188 -0.060085 0.112793 0.107993 35O 3pz 0.178688 0.679517 0.491873 -0.133734 0.043332 0.002425 35O 3px -0.124565 -0.194378 -0.500721 -0.275345 0.225110 0.685931 35O 3py -0.345026 0.213133 0.108101 0.182257 0.294261 0.382292 35O 1dz2 -0.004426 -0.001161 -0.000576 -0.001591 0.001588 -0.000020 35O 1dxz -0.004389 0.005131 0.005937 -0.003067 0.003230 -0.003386 35O 1dyz 0.001599 -0.000252 -0.000743 -0.002852 0.002333 -0.002185 35O 1dx2y2 -0.003572 -0.004230 -0.003319 0.002500 0.000133 0.002051 35O 1dxy 0.002580 -0.000056 0.000735 0.001208 0.003302 -0.000462 35O 2dz2 -0.201234 -0.045189 0.009514 -0.031661 -0.006736 0.095904 35O 2dxz -0.130477 0.308205 0.276309 -0.188399 0.036745 -0.102731 35O 2dyz 0.121857 -0.004397 -0.055650 0.001438 0.088569 0.163290 35O 2dx2y2 -0.074112 -0.162129 -0.218851 -0.159774 -0.035606 -0.027031 35O 2dxy -0.062816 0.042879 -0.060013 0.123771 0.165645 0.228874 35O 1f0 -0.003068 -0.003639 -0.003859 0.004312 -0.003381 -0.003516 35O 1f+1 -0.000894 -0.004588 0.000974 0.005762 -0.006015 -0.010513 35O 1f-1 0.000913 -0.004427 -0.003018 0.002626 -0.002499 -0.004030 35O 1f+2 -0.003892 0.005780 0.003609 0.001130 0.001771 0.004321 35O 1f-2 -0.000263 0.003453 -0.000363 -0.002621 0.001881 0.000412 35O 1f+3 0.002282 0.000590 0.001295 0.003632 -0.001372 -0.004560 35O 1f-3 0.006442 -0.005334 0.001122 0.001467 -0.013345 -0.012977 348 349 350 351 352 353 1.91903 1.92084 1.94516 1.94738 1.94751 1.95355 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000315 -0.000068 -0.002679 -0.002490 -0.000386 -0.000696 0Cu 2s -0.000348 0.000189 0.007632 0.004645 0.001243 0.001476 0Cu 3s -0.004831 -0.000589 -0.023546 -0.025919 -0.003157 -0.006949 0Cu 4s 0.011766 -0.000113 -0.054287 -0.013990 -0.009772 -0.006538 0Cu 5s -0.011612 -0.011320 0.229664 0.363859 0.181236 0.091839 0Cu 6s 0.024621 0.033064 -0.434548 -0.288149 -0.122886 -0.063851 0Cu 1pz -0.027618 -0.008698 -0.013765 0.000619 -0.020810 -0.009241 0Cu 1px -0.017514 -0.004251 0.031046 0.004057 -0.004759 -0.004036 0Cu 1py 0.006095 0.003783 0.024803 -0.006689 -0.008381 0.006182 0Cu 2pz 0.109412 0.032925 0.049789 -0.003893 0.080003 0.027858 0Cu 2px 0.066370 0.015848 -0.108365 -0.014200 0.018919 0.012631 0Cu 2py -0.024782 -0.013720 -0.094669 0.018792 0.029181 -0.022632 0Cu 3pz -0.230551 -0.052454 -0.065578 0.024797 -0.140501 0.031045 0Cu 3px -0.114086 -0.022761 0.105406 0.015049 -0.038671 0.009100 0Cu 3py 0.057870 0.014624 0.166283 0.040572 -0.019177 0.024688 0Cu 1dz2 -0.009236 0.026721 -0.012715 -0.012358 -0.002126 -0.001908 0Cu 1dxz 0.012337 0.005958 -0.020629 -0.005200 -0.010454 -0.002731 0Cu 1dyz 0.003988 0.007700 -0.007602 0.002486 0.000421 -0.004288 0Cu 1dx2y2 -0.008503 0.011094 0.034882 -0.007088 -0.001217 -0.005907 0Cu 1dxy -0.005938 0.007050 0.016913 0.005624 0.004280 0.008045 0Cu 2dz2 -0.009239 0.015983 -0.003501 -0.000891 0.004887 0.003027 0Cu 2dxz 0.011717 -0.001434 -0.002853 -0.007015 -0.008407 -0.010817 0Cu 2dyz 0.003676 0.017698 -0.001119 0.002975 0.001463 -0.010921 0Cu 2dx2y2 0.005651 0.003792 0.009019 0.007666 -0.001897 -0.007290 0Cu 2dxy -0.007518 0.011445 0.003550 -0.012449 -0.002082 0.003534 0Cu 3dz2 0.109600 -0.222509 0.089053 0.039860 -0.056059 -0.043698 0Cu 3dxz -0.139175 0.011386 0.114311 0.074325 0.139383 0.135586 0Cu 3dyz -0.007169 -0.254641 0.042205 -0.060048 -0.014884 0.126451 0Cu 3dx2y2 -0.012045 -0.060145 -0.200357 -0.066772 0.009652 0.095682 0Cu 3dxy 0.090160 -0.151449 -0.126956 0.110969 0.035033 -0.061781 0Cu 4pz 0.792224 -0.119841 0.145785 -0.527577 0.268151 -0.975973 0Cu 4px 0.298736 -0.074584 0.077453 -0.090130 0.109503 -0.430181 0Cu 4py -0.249865 0.181607 -0.497367 -0.999578 -0.349275 0.371569 0Cu 4dz2 0.172764 0.425684 0.396569 0.197749 -0.252739 -0.630410 0Cu 4dxz -0.449736 -0.103297 0.439189 0.313700 0.462716 0.719628 0Cu 4dyz -0.189195 1.467897 0.105812 0.223492 -0.243172 -0.244832 0Cu 4dx2y2 -0.135761 0.266356 -0.709752 -0.383731 -0.079411 0.327949 0Cu 4dxy 0.159700 0.448140 -0.362348 0.758594 0.178113 -0.465085 0Cu 1f0 0.003334 0.001092 0.002457 0.003367 0.000606 -0.000830 0Cu 1f+1 -0.003925 -0.001204 0.000336 0.004013 -0.004606 0.002999 0Cu 1f-1 -0.006578 -0.000192 0.004647 0.005291 -0.003823 0.005107 0Cu 1f+2 0.011368 0.002547 0.003098 -0.001223 0.008603 -0.005233 0Cu 1f-2 0.003759 -0.001210 0.007245 0.003939 0.003074 0.000570 0Cu 1f+3 -0.007138 -0.000287 -0.003686 -0.000800 -0.004397 0.003465 0Cu 1f-3 0.001024 0.001246 0.005545 0.004029 0.000415 -0.000447 1Cu 1s 0.000259 -0.000171 0.003236 -0.000932 -0.001809 -0.000629 1Cu 2s 0.000377 0.000684 -0.008606 0.001709 0.002860 0.001362 1Cu 3s 0.004112 -0.001162 0.029453 -0.009748 -0.019682 -0.006237 1Cu 4s -0.011320 -0.005190 0.056615 -0.004582 -0.002535 -0.006410 1Cu 5s 0.023042 0.008204 -0.316708 0.274941 0.218462 0.090310 1Cu 6s -0.038618 0.014111 0.485779 -0.152174 -0.150324 -0.084450 1Cu 1pz -0.028302 0.000114 -0.014756 0.015752 -0.009497 0.011110 1Cu 1px -0.017827 -0.001596 0.030772 0.007870 -0.001601 0.005954 1Cu 1py 0.007741 -0.004063 0.022017 0.015014 0.003128 -0.009363 1Cu 2pz 0.111748 0.001055 0.053846 -0.061205 0.038521 -0.035290 1Cu 2px 0.067473 0.006024 -0.107147 -0.029817 0.006754 -0.019963 1Cu 2py -0.030575 0.014582 -0.085376 -0.051593 -0.007529 0.035282 1Cu 3pz -0.231493 -0.018641 -0.074915 0.111488 -0.091468 -0.015573 1Cu 3px -0.114632 -0.012309 0.101667 0.049992 -0.018733 0.003838 1Cu 3py 0.062307 -0.014526 0.164996 0.026892 -0.033586 -0.051828 1Cu 1dz2 0.000944 0.027155 0.014701 -0.004268 -0.008635 -0.001996 1Cu 1dxz -0.013887 0.001103 0.022098 -0.006582 0.002415 -0.004463 1Cu 1dyz -0.005913 0.005429 0.007241 0.002783 0.001979 -0.003763 1Cu 1dx2y2 0.004237 0.013899 -0.033225 -0.009154 -0.010189 -0.006992 1Cu 1dxy 0.003924 0.008137 -0.017194 0.003131 0.001920 0.009343 1Cu 2dz2 0.004306 0.017520 0.003921 0.003874 -0.002726 0.004081 1Cu 2dxz -0.011062 -0.005399 0.004037 -0.008287 -0.002975 -0.012003 1Cu 2dyz -0.008356 0.015427 0.000063 0.003700 0.000187 -0.009344 1Cu 2dx2y2 -0.006530 0.002967 -0.010558 0.001108 0.005679 -0.007068 1Cu 2dxy 0.003935 0.011853 -0.001195 -0.008220 -0.009498 0.003177 1Cu 3dz2 -0.041339 -0.235513 -0.098048 -0.041892 0.049427 -0.056397 1Cu 3dxz 0.132911 0.059264 -0.128872 0.114686 0.001976 0.156231 1Cu 3dyz 0.077087 -0.230435 -0.030676 -0.055710 -0.027185 0.112295 1Cu 3dx2y2 0.030472 -0.064312 0.213848 0.001545 -0.028071 0.099652 1Cu 3dxy -0.042234 -0.158262 0.099322 0.105012 0.084128 -0.066496 1Cu 4pz 0.734430 0.351455 0.149055 -0.080969 0.717327 0.900095 1Cu 4px 0.263859 0.150376 0.095411 -0.087439 0.190622 0.382829 1Cu 4py -0.161651 -0.182121 -0.694958 0.719071 0.613604 -0.244873 1Cu 4dz2 -0.280307 0.382776 -0.422645 -0.135854 0.159855 -0.663624 1Cu 4dxz 0.455403 0.064831 -0.474383 0.394228 0.101113 0.760772 1Cu 4dyz -0.233751 1.462468 -0.086542 -0.088938 0.247046 -0.273504 1Cu 4dx2y2 0.055568 0.246595 0.791911 -0.135148 -0.174871 0.327662 1Cu 4dxy -0.265338 0.398981 0.217815 0.596056 0.537152 -0.477963 1Cu 1f0 0.003411 -0.000400 0.002965 -0.001906 -0.002390 0.000216 1Cu 1f+1 -0.004054 -0.000163 0.000399 0.002591 -0.005929 -0.002129 1Cu 1f-1 -0.006324 -0.002276 0.004694 0.002327 -0.006500 -0.005562 1Cu 1f+2 0.011387 0.000788 0.003950 -0.007230 0.005849 0.003811 1Cu 1f-2 0.003205 0.001496 0.007923 -0.003437 -0.001569 -0.001975 1Cu 1f+3 -0.006814 -0.001491 -0.004243 0.004182 -0.001953 -0.001979 1Cu 1f-3 0.001262 -0.001218 0.006135 -0.001415 -0.002799 -0.000393 2C 1s 0.010066 -0.009499 0.001320 0.001113 -0.004518 0.001351 2C 2s 0.040100 -0.035807 0.003046 0.001292 -0.013481 0.005359 2C 3s -0.683929 0.681963 0.111244 0.213441 -0.156226 -0.141233 2C 4s 2.358100 -2.824913 -0.766327 -1.310920 1.464750 0.677486 2C 5s 1.617702 -3.021105 -0.126273 -0.556071 -0.657012 0.803141 2C 1pz -0.119476 -0.004957 -0.041627 -0.022645 0.169452 -0.062464 2C 1px -0.003549 0.051791 -0.046521 -0.123048 0.024595 0.145709 2C 1py -0.054515 0.139459 -0.016070 -0.026674 -0.043485 0.041080 2C 2pz 1.201994 -0.979995 -0.332975 -0.710591 0.322545 0.485713 2C 2px 0.186663 -0.353306 0.136681 0.460419 0.247464 -0.424942 2C 2py 0.607842 -1.161394 -0.213045 -0.308946 0.748851 0.055241 2C 3pz 0.671441 -1.029334 -0.098603 -0.214434 -0.008561 0.268770 2C 3px 0.169808 -0.243030 -0.044069 -0.065206 -0.059279 -0.044299 2C 3py 0.354654 -0.463497 -0.035921 -0.167718 -0.045702 0.145733 2C 1dz2 -0.025048 0.005562 -0.002931 0.028129 -0.014252 -0.015071 2C 1dxz -0.007745 -0.016684 0.016308 0.000199 -0.005638 0.022958 2C 1dyz -0.021777 0.055574 0.029351 0.050486 -0.051433 -0.034472 2C 1dx2y2 -0.010269 -0.021698 -0.008104 0.009191 0.010915 -0.024564 2C 1dxy -0.004238 0.031338 0.029486 -0.020761 -0.038913 0.067019 2C 2dz2 0.394018 -0.358284 -0.185145 -0.360630 0.169632 0.152236 2C 2dxz 0.137713 -0.198731 0.007719 0.073923 0.209904 -0.019061 2C 2dyz 0.515987 -0.624312 -0.190999 -0.339699 0.431922 0.145038 2C 2dx2y2 -0.094692 0.205951 0.067461 0.104308 -0.133852 -0.040655 2C 2dxy 0.122250 -0.086077 -0.020822 0.046129 0.150580 -0.022348 2C 1f0 -0.008557 -0.048549 -0.027835 0.018166 0.040537 -0.078006 2C 1f+1 0.019767 0.037751 0.016022 -0.017052 -0.025327 0.067022 2C 1f-1 0.023826 -0.050528 -0.034664 -0.071689 0.077235 0.051771 2C 1f+2 -0.027907 -0.004839 0.014214 -0.003915 -0.008600 0.043711 2C 1f-2 0.008174 -0.062448 -0.026693 -0.024353 0.086973 0.005099 2C 1f+3 -0.012005 -0.007565 0.014502 0.061153 -0.006743 -0.047948 2C 1f-3 0.024541 0.008623 -0.004992 -0.008042 0.012584 -0.015811 3C 1s 0.006287 0.011463 -0.000770 0.003795 -0.002345 -0.001168 3C 2s 0.027079 0.044020 0.000532 0.013134 -0.006968 -0.005613 3C 3s -0.442742 -0.851652 -0.270433 -0.086442 -0.165101 0.155628 3C 4s 1.322967 3.471131 1.528779 0.035854 1.313913 -0.713876 3C 5s 1.479855 3.402149 0.248898 0.857610 -0.406071 -0.777097 3C 1pz 0.088297 -0.103173 -0.040145 0.091828 -0.005012 0.103446 3C 1px 0.020374 -0.045505 0.005399 -0.134168 -0.099489 -0.086512 3C 1py 0.217537 0.053889 -0.088504 0.074029 -0.150041 0.008436 3C 2pz -0.061861 1.070953 0.525588 -0.348909 0.409621 -0.564399 3C 2px -0.015348 0.716439 0.381672 0.410070 0.634346 0.387710 3C 2py -1.134256 -1.382108 -0.514946 -0.123215 -0.262587 0.329162 3C 3pz 0.280160 0.476961 0.102360 0.166617 -0.052308 -0.057192 3C 3px 0.126185 0.377796 0.069668 0.155909 0.085362 -0.149984 3C 3py -0.452886 -1.179702 -0.207832 -0.160623 -0.048092 0.259924 3C 1dz2 -0.004823 0.005289 -0.003186 0.036961 0.039718 0.019300 3C 1dxz -0.005524 -0.023569 0.017115 -0.047858 -0.040321 -0.027527 3C 1dyz 0.000852 0.062704 0.052978 -0.034370 0.037788 -0.024274 3C 1dx2y2 0.015321 -0.009429 0.029083 -0.021166 -0.007875 -0.009989 3C 1dxy 0.004422 0.038235 0.008135 -0.003003 0.024606 -0.008254 3C 2dz2 -0.202689 -0.148214 -0.088404 -0.037272 -0.060288 -0.044712 3C 2dxz -0.011137 0.291865 0.144225 -0.008116 0.158587 0.004690 3C 2dyz -0.307189 -0.647578 -0.337669 0.078659 -0.275767 0.255889 3C 2dx2y2 -0.238986 -0.443587 -0.202484 0.021906 -0.182484 0.188322 3C 2dxy -0.120834 -0.473610 -0.300978 -0.041576 -0.258088 -0.088437 3C 1f0 0.036562 -0.050916 -0.023070 -0.027703 -0.079267 -0.021162 3C 1f+1 0.029194 0.004210 0.011696 0.037359 0.041991 0.032021 3C 1f-1 -0.013737 0.035455 0.015085 0.005154 0.035379 0.014438 3C 1f+2 0.012708 -0.072681 -0.055568 0.024687 -0.075200 0.035672 3C 1f-2 -0.027245 0.000166 -0.005866 -0.030773 -0.021774 -0.025709 3C 1f+3 0.027265 0.029642 0.069720 -0.094552 -0.029591 -0.045591 3C 1f-3 -0.041185 0.010247 0.026713 -0.043375 -0.001064 -0.007642 4C 1s -0.010627 0.002477 0.003703 0.005295 -0.004495 -0.000440 4C 2s -0.038098 0.008234 0.013143 0.018669 -0.018088 -0.001682 4C 3s 0.976832 -0.163663 -0.084762 -0.242560 0.049912 -0.001339 4C 4s -4.185972 0.695109 0.009788 0.749095 0.272483 0.040728 4C 5s -1.567813 -1.351078 0.082519 -0.086211 0.317676 0.460860 4C 1pz -0.051914 0.229000 0.182579 0.197115 -0.228558 -0.014490 4C 1px -0.005938 0.055633 -0.162171 -0.181350 -0.171725 -0.196448 4C 1py -0.022669 0.123326 0.004824 0.057684 -0.180016 -0.090772 4C 2pz 0.532449 -1.787900 -1.381719 -1.726070 1.155300 -0.152009 4C 2px 0.078446 -0.398807 1.698519 2.211942 2.039610 2.198507 4C 2py 0.375653 -1.037470 -0.050025 -0.197030 1.309433 0.785851 4C 3pz 1.500640 -3.931429 0.079120 -0.376025 -0.949768 0.771669 4C 3px 0.313689 -0.759743 0.157247 -0.136694 0.042394 0.829679 4C 3py 1.014841 -2.684953 0.045538 -0.217983 -0.625977 0.794036 4C 1dz2 0.012049 0.031615 0.007140 0.017518 -0.029091 0.006399 4C 1dxz 0.002343 0.008099 0.014639 0.015359 -0.008938 -0.014347 4C 1dyz -0.016558 0.005291 0.011373 0.030342 -0.014958 -0.017589 4C 1dx2y2 0.005271 -0.009583 -0.007525 0.004292 -0.001706 -0.019248 4C 1dxy -0.001226 0.015813 0.022708 -0.013769 -0.021516 0.034874 4C 2dz2 -0.133837 0.498357 -0.240647 -0.304669 -0.810402 -0.436372 4C 2dxz 0.116272 0.381116 0.739871 1.133706 0.378879 0.407073 4C 2dyz -0.514652 0.460529 0.224574 0.271974 -0.354494 0.011451 4C 2dx2y2 -0.217476 -0.289587 -0.030373 -0.116017 0.304513 0.343703 4C 2dxy -0.326423 -0.160119 0.345237 0.846592 0.563553 0.022512 4C 1f0 0.026716 -0.002010 0.005215 0.001484 -0.011124 0.031461 4C 1f+1 0.041335 -0.016323 -0.005432 0.009844 -0.020028 -0.023462 4C 1f-1 0.057157 -0.015278 -0.005478 -0.003056 -0.033604 -0.030233 4C 1f+2 -0.053445 -0.007540 -0.027141 -0.021154 0.001192 -0.025520 4C 1f-2 0.025408 0.001764 0.026466 -0.008018 -0.003601 0.030067 4C 1f+3 -0.002164 0.005540 -0.012459 -0.026365 -0.031702 0.015002 4C 1f-3 0.038063 0.021295 -0.004660 -0.042347 -0.030494 -0.015288 5C 1s -0.016616 -0.005605 -0.006743 -0.000650 0.000131 0.001545 5C 2s -0.057038 -0.019551 -0.025214 -0.001719 -0.001546 0.005329 5C 3s 1.209511 0.443757 0.370883 0.052107 -0.160159 -0.144616 5C 4s -4.797102 -1.927688 -1.223873 -0.234578 0.888984 0.636992 5C 5s -2.038261 0.892025 -0.425855 0.203760 0.506328 -0.202512 5C 1pz -0.073578 -0.128193 -0.012404 -0.074194 -0.083485 0.066972 5C 1px 0.075134 -0.117898 -0.285671 0.146254 0.003113 -0.196767 5C 1py -0.148858 0.237472 0.116255 -0.052446 0.299346 -0.113125 5C 2pz 0.495227 0.940810 -0.202393 0.601528 0.907436 -0.963538 5C 2px -0.867605 1.189375 2.820154 -1.623122 -0.374429 2.597607 5C 2py 0.376209 -1.829641 -0.618831 0.019895 -1.850433 0.990182 5C 3pz 0.427194 2.604494 -0.189901 0.760233 0.014147 -0.589447 5C 3px 0.274247 1.443283 0.121027 -0.039702 -0.601670 -0.156839 5C 3py -0.900575 -4.226339 0.136187 -1.250470 0.329314 0.888173 5C 1dz2 0.014229 0.016896 -0.000654 0.016813 0.014563 0.012953 5C 1dxz 0.009032 -0.005039 0.019491 -0.028766 -0.031354 -0.021822 5C 1dyz -0.007212 0.010069 0.024133 -0.012900 0.023154 -0.007449 5C 1dx2y2 0.007731 0.025094 0.023995 -0.011054 0.005447 -0.013400 5C 1dxy -0.002596 0.015199 0.010782 -0.027347 0.002417 -0.005864 5C 2dz2 0.469674 0.009755 -0.056582 -0.068942 -0.177849 -0.469718 5C 2dxz 0.047393 -0.133960 0.131745 0.123690 -0.157311 0.638101 5C 2dyz 0.302156 0.563992 0.691227 -0.181916 0.151661 0.363973 5C 2dx2y2 -0.560084 0.777318 0.716620 -0.173473 0.383647 0.547872 5C 2dxy 0.307041 0.152872 -0.618035 0.432367 0.471161 -1.096893 5C 1f0 -0.024589 -0.013029 0.015826 0.013924 0.013339 0.040980 5C 1f+1 0.045626 -0.009461 -0.001770 0.006201 -0.024688 -0.036286 5C 1f-1 0.025429 0.012975 0.012622 -0.008776 -0.029271 0.007021 5C 1f+2 -0.049990 -0.019083 -0.009600 -0.028588 0.022910 -0.023160 5C 1f-2 -0.041166 -0.009241 -0.039717 0.028088 0.041095 -0.015764 5C 1f+3 0.084908 0.017365 -0.020867 0.046393 -0.005759 -0.018463 5C 1f-3 -0.060930 -0.025629 -0.000679 0.012563 0.022998 0.003433 6C 1s 0.017701 -0.001185 0.006789 0.000360 -0.000044 0.000096 6C 2s 0.060814 -0.004493 0.025465 0.000019 0.001368 -0.000350 6C 3s -1.300180 0.139416 -0.355569 -0.137002 0.083280 -0.072941 6C 4s 5.206239 -0.735894 1.135071 0.716510 -0.481141 0.421533 6C 5s 1.734071 1.318979 0.350655 0.594999 -0.093459 -0.256012 6C 1pz -0.103297 0.098017 -0.034356 0.116593 0.017021 -0.053863 6C 1px 0.031089 0.137772 -0.245647 -0.133839 -0.125953 0.217598 6C 1py -0.080377 -0.264499 0.135428 -0.234927 0.210393 0.046268 6C 2pz 0.709533 -0.739578 0.028624 -1.217656 -0.000270 0.803982 6C 2px -0.416747 -1.433882 2.315145 1.760402 1.165742 -2.733597 6C 2py -0.126928 1.832947 -0.802055 1.644456 -1.058499 -0.562082 6C 3pz 1.153876 -2.408376 -0.121997 -0.462694 -0.571687 0.629664 6C 3px 0.712658 -1.364453 0.026506 0.523271 -0.197761 0.241341 6C 3py -2.081352 3.866287 0.059432 0.432825 1.104494 -0.987916 6C 1dz2 -0.017421 0.010919 -0.002300 0.020625 0.010307 0.014801 6C 1dxz -0.008782 -0.006728 -0.013972 -0.040945 -0.015093 -0.025272 6C 1dyz 0.003702 0.012037 -0.023684 0.010958 -0.025097 0.000160 6C 1dx2y2 -0.015022 0.020934 -0.022183 -0.001319 -0.015378 -0.010910 6C 1dxy -0.002729 0.014830 -0.006501 -0.010008 -0.026478 -0.003663 6C 2dz2 -0.459197 -0.105174 0.052129 -0.115238 -0.026605 -0.473386 6C 2dxz -0.006315 -0.133110 -0.092249 -0.166885 0.258703 0.599559 6C 2dyz -0.462708 0.486468 -0.625751 -0.084834 -0.236238 0.480283 6C 2dx2y2 0.314127 0.890464 -0.664229 0.092944 -0.326063 0.658055 6C 2dxy -0.308948 0.053395 0.432000 0.824998 0.073939 -1.029072 6C 1f0 -0.027648 0.006361 0.016374 -0.011401 -0.009983 -0.041205 6C 1f+1 0.041214 0.020127 -0.000813 0.014560 -0.012929 0.037229 6C 1f-1 0.029431 -0.005129 0.008214 0.030879 -0.005753 -0.000688 6C 1f+2 -0.053715 0.007029 -0.009527 -0.009711 0.038553 0.020633 6C 1f-2 -0.044847 0.002081 -0.029536 -0.056446 -0.006850 0.015563 6C 1f+3 0.086207 0.004078 -0.013850 -0.021969 -0.043585 0.019307 6C 1f-3 -0.066732 0.009916 0.004096 -0.024637 -0.000361 -0.003978 7C 1s 0.009286 0.006361 -0.003873 -0.002664 0.006030 -0.000327 7C 2s 0.033475 0.022131 -0.013461 -0.011306 0.022286 -0.001338 7C 3s -0.877041 -0.510232 0.097289 0.002526 -0.197047 -0.073674 7C 4s 3.766740 2.159490 -0.063106 0.335057 0.394539 0.411340 7C 5s 1.869952 -0.741141 -0.094452 0.077528 -0.207529 0.653571 7C 1pz 0.016164 -0.231770 0.178370 0.126041 -0.259638 0.048426 7C 1px 0.011469 -0.047890 -0.192702 0.190609 0.086545 0.195724 7C 1py 0.013874 -0.127077 -0.002467 0.115293 -0.124880 0.123085 7C 2pz -0.007751 1.888453 -1.402036 -0.378565 1.930632 -0.072622 7C 2px -0.066373 0.355569 2.062845 -2.334809 -1.085230 -2.214132 7C 2py 0.051174 1.117410 0.051434 -0.948185 0.686420 -0.962416 7C 3pz 0.283098 4.268923 0.063587 1.038638 -0.297250 -0.594306 7C 3px 0.100751 0.895271 0.114914 0.101926 0.040609 -0.834802 7C 3py 0.194143 2.929091 0.026460 0.692048 -0.254886 -0.668176 7C 1dz2 -0.021274 0.027425 -0.005946 -0.017816 0.029267 0.002629 7C 1dxz -0.004310 0.008492 -0.016841 -0.001116 0.014552 -0.016687 7C 1dyz 0.014875 0.009187 -0.015569 0.001748 0.030493 -0.021494 7C 1dx2y2 -0.002193 -0.009785 0.005604 0.003251 0.002427 -0.018799 7C 1dxy -0.004210 0.016650 -0.015822 -0.032130 0.000597 0.034002 7C 2dz2 -0.027838 0.506937 0.358783 -0.766023 0.073145 -0.468370 7C 2dxz -0.209275 0.357030 -0.883351 0.714615 0.797943 0.336880 7C 2dyz 0.354106 0.619083 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0.001242 0.000279 0.000162 -0.003798 -0.000919 -0.001350 33O 1s -0.000874 0.004545 0.004623 0.002545 -0.002236 0.001562 33O 2s -0.004075 0.013368 0.007971 0.009345 -0.002484 0.006217 33O 3s 0.059805 -0.051032 0.091187 -0.090072 -0.089144 -0.060755 33O 4s -0.137559 -0.066997 -0.735749 0.318885 0.656135 0.103852 33O 5s -1.692596 1.597894 -1.985789 1.813416 1.350448 1.487422 33O 1pz -0.061068 -0.014891 0.034285 -0.003871 -0.026033 0.031029 33O 1px -0.024327 0.014177 0.055838 -0.021097 -0.024012 -0.003129 33O 1py 0.017768 -0.033872 0.018880 0.051979 -0.035533 -0.024244 33O 2pz -0.152870 0.110429 -0.395629 0.256898 0.342891 0.168138 33O 2px 0.185948 -0.049947 0.499342 -0.300914 -0.368587 -0.175732 33O 2py -0.039412 0.068461 -0.040240 0.016027 0.054876 0.034070 33O 3pz -0.352169 -0.160067 -0.446346 0.039703 0.533954 0.091067 33O 3px 0.649392 -0.833029 0.700313 -0.936996 -0.845423 -0.602287 33O 3py -0.035640 -0.360436 0.008810 -0.513014 0.108413 0.234155 33O 1dz2 0.003357 -0.001528 -0.002773 0.000596 0.002883 -0.001613 33O 1dxz -0.002576 0.003029 -0.004822 0.004351 0.006131 0.004929 33O 1dyz 0.001653 0.001068 -0.002302 0.000760 0.001755 -0.000715 33O 1dx2y2 -0.002418 -0.001876 0.006947 -0.003953 -0.002240 0.000942 33O 1dxy -0.001077 -0.001126 0.001754 0.004515 0.002528 -0.000916 33O 2dz2 0.006912 -0.135601 0.022140 0.063852 0.000783 -0.078615 33O 2dxz 0.083657 -0.021785 0.253734 -0.075435 -0.186881 -0.130842 33O 2dyz -0.232350 0.021963 -0.009888 -0.018187 -0.114558 0.221386 33O 2dx2y2 -0.033954 -0.057973 -0.032466 0.140051 0.161904 0.055984 33O 2dxy -0.056719 -0.066200 0.179443 0.145785 -0.003862 -0.185970 33O 1f0 0.005573 -0.000896 0.006573 -0.002006 -0.004973 0.000446 33O 1f+1 0.007067 0.002450 0.010510 -0.003246 -0.003910 -0.003998 33O 1f-1 0.001803 0.000696 -0.006566 0.000548 0.005494 0.003486 33O 1f+2 -0.008619 0.001184 -0.016095 0.006931 0.014290 0.008143 33O 1f-2 0.002138 -0.002261 0.004445 0.000325 -0.002165 -0.001816 33O 1f+3 -0.005871 0.004242 -0.011786 0.002439 0.012227 0.006888 33O 1f-3 0.003562 0.003050 -0.000397 0.002329 0.002085 -0.003456 34O 1s 0.000195 -0.004420 -0.005675 0.000878 -0.000660 0.000083 34O 2s -0.003317 -0.015121 -0.011354 0.004308 0.001067 -0.003867 34O 3s 0.115403 0.115469 -0.067697 -0.050999 -0.072480 0.126629 34O 4s -0.513759 -0.276089 0.725901 0.104643 0.377074 -0.686336 34O 5s -1.844135 -2.664920 1.258698 1.271540 0.875537 -2.473981 34O 1pz -0.055120 0.018708 -0.045243 -0.024707 -0.014066 -0.017987 34O 1px -0.008210 0.018505 0.018575 0.019733 -0.001897 -0.030527 34O 1py -0.008955 -0.011965 0.066634 -0.036840 0.019216 -0.050028 34O 2pz 0.060204 -0.037972 -0.028617 -0.003452 0.008167 0.036492 34O 2px -0.473165 -0.410782 0.529771 0.221105 0.301458 -0.661631 34O 2py 0.085953 0.129937 -0.101969 -0.047903 -0.073805 0.150298 34O 3pz -0.083975 0.646166 0.153803 0.118707 0.171162 0.434082 34O 3px -0.890181 -1.143094 0.661935 0.469011 0.607898 -1.280910 34O 3py 0.211685 -0.521588 -0.146445 0.266125 -0.138996 -0.153139 34O 1dz2 -0.000030 -0.003414 0.001684 0.000256 0.001534 -0.002795 34O 1dxz 0.000580 -0.001708 0.004514 0.001810 0.003020 0.001455 34O 1dyz -0.000940 0.002690 0.000079 0.001089 -0.000759 0.005485 34O 1dx2y2 0.001703 0.004209 -0.006819 -0.003029 -0.001669 0.007489 34O 1dxy -0.002735 -0.001664 -0.002923 0.003963 0.002861 -0.000055 34O 2dz2 0.209014 -0.026936 -0.049839 -0.068219 0.005809 0.224162 34O 2dxz -0.127764 0.004146 0.127346 0.200040 0.270769 0.174684 34O 2dyz 0.151936 0.058436 0.195285 -0.079777 -0.032121 0.054638 34O 2dx2y2 -0.050199 -0.132486 0.231643 0.134325 0.249526 -0.235301 34O 2dxy 0.066864 -0.005583 -0.083046 -0.041859 0.067609 0.040055 34O 1f0 -0.001800 -0.004656 -0.000075 -0.002568 0.002028 -0.003171 34O 1f+1 0.013604 0.008031 -0.016106 -0.009685 -0.011618 0.013122 34O 1f-1 -0.001609 0.000185 0.003182 0.004332 -0.000522 -0.002697 34O 1f+2 0.001771 0.002615 -0.004391 -0.000146 -0.003155 0.007205 34O 1f-2 -0.003890 0.004150 -0.005765 0.000145 -0.003136 0.003141 34O 1f+3 0.015836 0.010162 -0.011210 -0.003037 -0.010046 0.013479 34O 1f-3 -0.011425 -0.002643 0.005430 0.002578 0.004855 -0.006740 35O 1s 0.000880 0.003986 -0.002533 0.001334 -0.003638 -0.001297 35O 2s 0.000028 0.011564 -0.003584 -0.001076 -0.010406 -0.007468 35O 3s 0.061334 -0.043166 -0.071095 0.133259 0.046038 0.114522 35O 4s -0.262482 -0.057959 0.488292 -0.849925 0.026042 -0.365067 35O 5s -1.586405 1.547331 1.865460 -1.804303 -1.364273 -2.794420 35O 1pz -0.050970 -0.031873 -0.035223 0.047274 -0.002555 -0.022461 35O 1px -0.012860 -0.013011 0.008491 -0.020824 0.012062 -0.031477 35O 1py 0.009707 -0.030170 0.008621 -0.001970 -0.044193 0.022515 35O 2pz -0.014952 0.040683 0.029001 -0.093001 -0.011939 -0.092192 35O 2px -0.266266 0.059869 0.481278 -0.608430 -0.188079 -0.437622 35O 2py -0.119610 0.069988 0.179852 -0.287526 -0.079982 -0.240106 35O 3pz 0.012559 -0.278593 -0.300992 0.121927 0.546229 0.333304 35O 3px -0.737295 0.740896 0.369349 -1.229428 -0.234037 -1.198576 35O 3py -0.208611 -0.102063 0.136835 -0.351987 0.374142 -0.666056 35O 1dz2 -0.001391 0.000119 0.004516 -0.005778 0.000162 -0.004306 35O 1dxz 0.002171 0.000885 0.004017 0.000315 0.000429 0.003074 35O 1dyz 0.001793 0.001685 0.000917 -0.005096 -0.002753 0.001722 35O 1dx2y2 -0.000071 -0.004635 -0.004266 0.003155 0.001816 0.003574 35O 1dxy 0.001463 -0.002456 -0.000935 0.003218 0.001614 0.002119 35O 2dz2 -0.016355 -0.084816 0.012454 0.171279 -0.046664 0.162485 35O 2dxz -0.019513 0.076823 0.137806 0.031089 0.058392 0.021941 35O 2dyz -0.205903 -0.006279 0.036067 0.043724 -0.154603 -0.103878 35O 2dx2y2 -0.066391 -0.034443 -0.011287 -0.280730 -0.005795 0.051609 35O 2dxy -0.072648 -0.089463 0.159933 -0.152745 -0.053291 -0.334694 35O 1f0 0.004848 -0.000217 -0.001918 0.001849 0.003502 0.000131 35O 1f+1 0.008843 -0.001196 -0.006332 0.010305 0.002403 0.008808 35O 1f-1 0.003868 -0.003882 -0.001653 0.002292 0.001015 0.003310 35O 1f+2 -0.002654 -0.004518 0.003849 0.004269 -0.002114 -0.001045 35O 1f-2 -0.000243 -0.000704 0.005485 -0.004350 -0.002410 -0.003741 35O 1f+3 0.002045 -0.003074 -0.001989 0.008969 0.000692 0.004560 35O 1f-3 0.010152 -0.000312 -0.015471 0.018307 0.000518 0.021006 354 355 356 357 358 359 1.95752 1.97110 1.97895 2.01958 2.02228 2.02695 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.001396 -0.000441 0.000052 0.000712 0.001069 0.001213 0Cu 2s 0.005492 0.000923 0.000017 -0.002955 -0.001301 -0.001510 0Cu 3s -0.009778 -0.004434 0.000742 0.004747 0.012302 0.013887 0Cu 4s -0.051253 -0.004604 -0.000765 0.030086 -0.003023 -0.003424 0Cu 5s 0.182111 0.024660 0.009779 -0.410267 -0.025385 -0.046522 0Cu 6s -0.269219 -0.067339 -0.033530 0.459904 0.031164 0.002139 0Cu 1pz -0.011238 0.005028 -0.001237 0.002015 -0.002865 -0.023229 0Cu 1px 0.036587 0.005423 -0.000285 -0.008623 0.005329 -0.008621 0Cu 1py -0.005925 0.003471 -0.000820 -0.001178 -0.022584 0.002731 0Cu 2pz 0.040239 -0.019760 0.004098 -0.006986 0.009869 0.088185 0Cu 2px -0.131037 -0.019720 0.000955 0.031287 -0.020490 0.032197 0Cu 2py 0.027365 -0.013499 0.002573 0.004574 0.086424 -0.008943 0Cu 3pz -0.048306 0.039990 -0.000154 0.008346 -0.008209 -0.149538 0Cu 3px 0.155688 0.026346 0.000152 -0.042333 0.036722 -0.050120 0Cu 3py -0.090429 0.025694 0.002355 -0.010568 -0.154124 0.001737 0Cu 1dz2 -0.015266 -0.045276 0.030171 -0.003538 0.001593 -0.008611 0Cu 1dxz -0.021135 -0.023244 0.013864 -0.000180 -0.001285 -0.004216 0Cu 1dyz -0.001295 0.030336 -0.012711 0.001022 0.003515 0.006690 0Cu 1dx2y2 0.034954 -0.028558 0.022282 0.005796 0.002750 -0.000207 0Cu 1dxy 0.002682 0.001707 0.003238 -0.000023 -0.003586 -0.000435 0Cu 2dz2 -0.000094 0.010666 0.002453 -0.001686 0.003469 -0.005909 0Cu 2dxz -0.002112 -0.007544 -0.004414 -0.003012 0.000713 0.012858 0Cu 2dyz 0.000020 0.027607 0.016046 -0.002557 -0.000502 0.007054 0Cu 2dx2y2 0.001945 0.001425 -0.000759 0.002040 -0.008599 0.001259 0Cu 2dxy -0.001564 0.009156 0.003152 0.002753 0.015622 0.004671 0Cu 3dz2 0.065312 0.017589 -0.097394 0.002484 -0.037322 0.076335 0Cu 3dxz 0.102340 0.135892 -0.003711 0.014111 -0.005544 -0.088442 0Cu 3dyz -0.004689 -0.404668 -0.053831 0.013433 -0.032628 -0.078393 0Cu 3dx2y2 -0.166159 0.061566 -0.060597 -0.003742 0.048982 -0.016292 0Cu 3dxy 0.017985 -0.125573 -0.012759 -0.007756 -0.117396 -0.030241 0Cu 4pz 0.030971 -0.156923 -0.091894 -0.084628 0.013565 0.363579 0Cu 4px -0.087283 -0.038980 -0.029718 0.117085 -0.111503 0.094308 0Cu 4py 0.623680 -0.081643 -0.114829 0.112481 0.486162 0.079428 0Cu 4dz2 0.293582 0.142333 -0.171450 -0.136220 -0.074165 0.180923 0Cu 4dxz 0.377243 0.089687 0.166026 0.051595 -0.002527 -0.404728 0Cu 4dyz 0.117253 0.801760 -0.537041 0.020515 0.249214 0.001948 0Cu 4dx2y2 -0.660201 -0.044056 -0.055636 0.236771 0.291847 -0.045594 0Cu 4dxy -0.015281 0.242023 -0.054090 0.012923 -0.261111 -0.143977 0Cu 1f0 -0.003828 0.000915 0.000569 0.001847 -0.003182 -0.000995 0Cu 1f+1 -0.000069 -0.000252 -0.000716 -0.001216 -0.001206 -0.001284 0Cu 1f-1 -0.005652 0.003638 0.002509 -0.000903 -0.001266 -0.004639 0Cu 1f+2 0.000696 -0.000171 0.001248 -0.002263 -0.002144 0.001934 0Cu 1f-2 -0.006315 -0.002914 -0.003209 -0.001111 -0.004063 -0.001332 0Cu 1f+3 0.005746 0.000152 -0.000680 -0.002689 0.002962 -0.001484 0Cu 1f-3 -0.004879 0.002543 0.001966 -0.001876 -0.001883 0.000014 1Cu 1s 0.001708 0.000558 0.000167 0.000615 -0.001163 -0.001308 1Cu 2s -0.006038 -0.001202 -0.000208 -0.002813 0.001683 0.001606 1Cu 3s 0.013092 0.005555 0.001917 0.003664 -0.012938 -0.015024 1Cu 4s 0.052635 0.005954 0.000194 0.029890 -0.000703 0.003878 1Cu 5s -0.221849 -0.043381 0.003471 -0.407553 0.080955 0.046637 1Cu 6s 0.292124 0.087527 -0.023216 0.442042 -0.084335 0.002383 1Cu 1pz -0.011965 0.004931 0.002122 -0.002106 -0.002625 -0.023802 1Cu 1px 0.036228 0.005593 0.001559 0.009076 0.003961 -0.008549 1Cu 1py -0.005568 0.002619 0.001528 -0.002267 -0.022019 0.003126 1Cu 2pz 0.042581 -0.019240 -0.007571 0.007211 0.009113 0.090035 1Cu 2px -0.129840 -0.020281 -0.005572 -0.033123 -0.015521 0.031898 1Cu 2py 0.025841 -0.010502 -0.005277 0.008618 0.084352 -0.010465 1Cu 3pz -0.047538 0.037445 0.007117 -0.007682 -0.007685 -0.149745 1Cu 3px 0.155658 0.026554 0.005854 0.046407 0.030186 -0.049234 1Cu 3py -0.086312 0.023627 0.002437 -0.013130 -0.151899 0.004367 1Cu 1dz2 0.015552 0.038916 0.035932 -0.005119 -0.000366 0.007238 1Cu 1dxz 0.020699 0.020397 0.017093 -0.001049 -0.000052 0.004796 1Cu 1dyz 0.001893 -0.028069 -0.017135 0.001718 -0.003924 -0.004763 1Cu 1dx2y2 -0.034753 0.024264 0.025647 0.004729 -0.004097 -0.000661 1Cu 1dxy -0.003357 -0.002346 0.002827 0.000828 0.003050 0.003165 1Cu 2dz2 -0.000027 -0.011124 0.000559 -0.001495 -0.003497 0.002906 1Cu 2dxz 0.003274 0.007631 -0.003183 -0.002930 -0.000243 -0.013295 1Cu 2dyz 0.000500 -0.029575 0.011647 -0.000820 0.000984 -0.009733 1Cu 2dx2y2 -0.001886 -0.002074 -0.001046 0.003202 0.008358 -0.002381 1Cu 2dxy 0.001455 -0.009140 0.001949 0.000820 -0.016069 -0.006166 1Cu 3dz2 -0.064138 0.000632 -0.094753 0.005391 0.037907 -0.056151 1Cu 3dxz -0.114389 -0.127727 -0.024605 0.017660 0.005417 0.090409 1Cu 3dyz -0.005540 0.408915 0.009145 -0.003805 0.029406 0.083687 1Cu 3dx2y2 0.164439 -0.041940 -0.065879 -0.009853 -0.048866 0.026750 1Cu 3dxy -0.016989 0.122116 0.004961 0.003065 0.122426 0.029576 1Cu 4pz -0.031675 -0.138238 0.067142 0.081424 0.000140 0.348695 1Cu 4px -0.117696 -0.033718 0.022365 -0.133387 -0.100682 0.084596 1Cu 4py 0.616878 -0.132511 0.099734 -0.032685 0.514720 0.077363 1Cu 4dz2 -0.237516 -0.134867 -0.196444 -0.117661 0.120095 -0.139161 1Cu 4dxz -0.445249 -0.086836 0.142285 0.048232 -0.030709 0.414306 1Cu 4dyz -0.071219 -0.713843 -0.652488 0.014210 -0.250500 0.077094 1Cu 4dx2y2 0.655761 0.073807 -0.041060 0.189715 -0.339199 0.072912 1Cu 4dxy 0.035823 -0.261571 -0.096484 0.058773 0.288214 0.181623 1Cu 1f0 -0.003793 0.000948 -0.000439 -0.002307 -0.002812 -0.000634 1Cu 1f+1 0.000163 -0.000347 0.000661 0.001127 -0.001308 -0.001809 1Cu 1f-1 -0.005163 0.003733 -0.001940 0.000610 -0.001369 -0.003927 1Cu 1f+2 0.000577 0.000285 -0.001250 0.001895 -0.002348 0.002160 1Cu 1f-2 -0.006069 -0.003124 0.002720 0.000680 -0.004133 -0.002299 1Cu 1f+3 0.005907 0.000070 0.000751 0.003125 0.002598 -0.001181 1Cu 1f-3 -0.004694 0.002909 -0.001573 0.001454 -0.002131 0.000660 2C 1s -0.003184 -0.002417 0.004536 0.003914 0.003235 0.007860 2C 2s -0.009063 -0.009377 0.018196 0.012682 0.011803 0.028112 2C 3s -0.137742 0.136078 -0.215735 -0.122188 -0.202155 -0.362321 2C 4s 1.160814 -0.407536 0.638264 0.162883 0.678977 0.905813 2C 5s -0.373881 -0.584870 3.080895 -0.789771 -0.088421 -0.023521 2C 1pz 0.109174 -0.048461 -0.073450 -0.031425 -0.016363 -0.160871 2C 1px 0.032142 0.230684 -0.040177 0.063762 0.060987 0.007994 2C 1py -0.020166 0.090689 0.075551 -0.222901 -0.216236 -0.074460 2C 2pz 0.327261 0.075007 0.434925 -0.041737 0.234748 0.555228 2C 2px 0.143502 -0.863000 0.179372 -0.159349 -0.145160 0.050105 2C 2py 0.499503 -0.371769 -0.003213 0.480144 0.654747 0.183339 2C 3pz 0.045876 -0.247811 0.703817 -0.043257 0.164531 0.155109 2C 3px 0.027698 0.089758 0.105770 0.046192 0.085795 0.083686 2C 3py -0.019807 -0.051456 0.591817 -0.314427 -0.154773 0.033000 2C 1dz2 -0.028555 -0.004871 -0.008819 0.006942 0.015264 -0.010135 2C 1dxz 0.011008 0.012459 -0.006360 0.000616 0.009024 -0.018255 2C 1dyz -0.048605 -0.022583 -0.011394 0.032392 0.014426 0.042900 2C 1dx2y2 0.000944 -0.027108 0.010602 -0.017233 -0.012210 -0.016201 2C 1dxy -0.000639 0.063852 0.002330 0.008026 -0.001352 0.015096 2C 2dz2 0.174221 0.071894 0.109524 -0.110674 -0.021530 0.156739 2C 2dxz 0.159572 -0.224351 0.078857 -0.065920 -0.080435 0.077581 2C 2dyz 0.346499 -0.077974 0.094653 0.066947 0.219419 0.078160 2C 2dx2y2 -0.074543 0.023773 -0.015358 -0.046247 -0.082922 0.005297 2C 2dxy 0.091571 -0.185926 0.025393 -0.006441 0.029520 -0.009011 2C 1f0 0.002647 -0.069622 -0.011028 -0.019530 0.003296 -0.022409 2C 1f+1 -0.000351 0.053532 0.007523 -0.000052 -0.006095 0.030503 2C 1f-1 0.062966 0.037611 -0.013903 -0.020224 0.006577 -0.027887 2C 1f+2 0.000843 0.040407 -0.010158 0.008660 0.013983 -0.027530 2C 1f-2 0.057993 -0.016240 -0.008413 -0.021072 -0.006793 -0.033644 2C 1f+3 -0.021573 -0.059075 0.001427 0.011385 0.014649 0.007388 2C 1f-3 0.013190 -0.022572 0.013545 -0.017647 -0.030575 0.014574 3C 1s 0.004376 -0.000252 -0.005230 0.003443 -0.008270 0.005742 3C 2s 0.012618 -0.001036 -0.020674 0.010879 -0.029895 0.020379 3C 3s 0.159521 -0.004372 0.237168 -0.091316 0.400522 -0.275394 3C 4s -1.440626 0.091124 -0.658901 0.064897 -1.063293 0.780176 3C 5s 0.408801 -0.026540 -3.215358 -0.708168 -0.380114 0.231929 3C 1pz 0.016630 0.147519 -0.042057 -0.201546 0.092669 -0.198371 3C 1px -0.007629 -0.198423 -0.063611 -0.069215 0.031738 -0.118395 3C 1py 0.139709 -0.026487 -0.102655 0.000989 -0.153755 0.039042 3C 2pz -0.578568 -0.468067 -0.075197 0.401345 -0.263069 0.553047 3C 2px -0.210550 0.784661 0.108494 0.168386 -0.101697 0.376224 3C 2py 0.475286 0.038812 0.512243 0.147157 0.635081 -0.250398 3C 3pz -0.019512 0.143238 -0.540085 -0.286326 -0.066557 -0.119828 3C 3px -0.030729 -0.114732 -0.324588 -0.090424 -0.087396 -0.004729 3C 3py 0.020163 0.015051 0.721978 0.027802 0.284331 -0.269999 3C 1dz2 -0.025866 0.042105 0.013631 0.008007 -0.011349 0.007847 3C 1dxz 0.024408 -0.050010 -0.004215 0.008073 -0.011831 0.000271 3C 1dyz -0.044111 -0.010693 -0.009461 -0.028546 0.041711 -0.024866 3C 1dx2y2 -0.007154 -0.007254 -0.015319 -0.010080 -0.022684 -0.024654 3C 1dxy -0.038302 -0.000840 -0.008752 -0.011354 0.012902 -0.013030 3C 2dz2 0.075279 -0.131450 0.031064 0.080817 0.079345 0.021017 3C 2dxz -0.139569 0.096122 -0.009928 0.041771 -0.015732 0.097551 3C 2dyz 0.411725 0.119759 0.102886 -0.031512 0.109500 -0.166807 3C 2dx2y2 0.276624 0.071257 0.136663 0.123142 0.197835 0.063527 3C 2dxy 0.172860 -0.214613 0.033207 -0.016248 0.070688 -0.099090 3C 1f0 0.048069 -0.049573 -0.030857 0.001257 -0.030412 -0.018110 3C 1f+1 -0.034190 0.059974 0.004091 -0.011184 -0.014809 -0.024503 3C 1f-1 -0.027320 0.019965 0.018004 -0.008982 0.032564 -0.000468 3C 1f+2 0.092003 0.005521 -0.013879 0.026434 -0.036517 0.019074 3C 1f-2 0.013098 -0.036088 0.000758 0.005650 0.021138 0.003657 3C 1f+3 -0.019276 -0.068647 -0.016753 -0.024327 -0.000630 -0.030065 3C 1f-3 -0.004708 -0.020889 -0.003088 0.004890 0.021409 -0.012399 4C 1s -0.003398 0.003333 -0.006031 0.000711 0.000939 -0.009766 4C 2s -0.012796 0.012056 -0.018173 -0.000159 -0.001612 -0.035039 4C 3s 0.076790 -0.271418 0.279098 0.394404 0.389363 0.882567 4C 4s -0.025750 1.087560 -0.895854 -2.161134 -2.022743 -3.827619 4C 5s -0.039297 0.302955 0.255913 -0.260438 -0.331216 -0.586140 4C 1pz -0.160734 -0.058290 0.091479 0.059662 -0.037038 0.115500 4C 1px -0.198980 0.110824 0.008772 -0.043240 0.008980 0.014182 4C 1py -0.087576 -0.008681 -0.056312 0.208952 0.136067 0.132669 4C 2pz 0.747385 0.349165 -0.419595 -0.532972 0.227372 -0.541564 4C 2px 1.965640 -0.946997 0.225877 0.482302 -0.181672 0.255322 4C 2py 0.901371 -0.108847 0.539525 -0.991075 -0.734765 -0.650627 4C 3pz -0.676853 -0.599249 3.112431 -0.404002 0.136179 0.526599 4C 3px -0.078998 -0.012103 0.663623 -0.019637 0.024216 0.259951 4C 3py -0.339888 -0.361563 2.017985 -0.049172 0.205636 0.380785 4C 1dz2 -0.017718 0.009039 0.004280 0.019333 0.007528 0.031060 4C 1dxz -0.000258 -0.026277 -0.004906 0.008228 0.006263 0.005540 4C 1dyz -0.031129 -0.019790 -0.017771 0.023007 0.035095 0.024618 4C 1dx2y2 0.005114 -0.021569 0.019433 -0.016511 -0.035746 -0.011675 4C 1dxy 0.004383 0.031937 0.001634 -0.000868 -0.006051 0.002922 4C 2dz2 -0.583518 0.383875 -0.338731 0.052622 0.058490 0.250743 4C 2dxz 0.441797 -0.627653 -0.018945 0.342444 -0.016614 0.374527 4C 2dyz -0.292445 0.163733 -0.015924 -0.125770 -0.257921 -0.289473 4C 2dx2y2 0.299891 0.109353 -0.007272 -0.240214 -0.171022 -0.174649 4C 2dxy 0.335783 -0.561450 0.103686 -0.120359 -0.287060 -0.142910 4C 1f0 -0.004427 -0.000624 0.028909 -0.030763 -0.024830 -0.003912 4C 1f+1 -0.005956 -0.017780 0.007856 0.003753 0.016378 0.034921 4C 1f-1 -0.030253 -0.024183 0.020757 0.028674 0.028120 0.053222 4C 1f+2 -0.016677 0.021463 0.005615 -0.081653 -0.063045 -0.088026 4C 1f-2 0.001313 0.005225 0.040570 -0.009335 -0.017247 -0.000645 4C 1f+3 0.000504 0.021761 -0.038112 0.027214 0.028863 0.021240 4C 1f-3 -0.032976 0.002758 0.027674 0.007464 0.011955 0.013514 5C 1s 0.004634 -0.000887 0.006074 0.001537 0.010749 -0.000709 5C 2s 0.017659 -0.002433 0.018384 0.003116 0.038451 -0.007110 5C 3s -0.096693 -0.033584 -0.307231 0.306683 -0.957503 0.498086 5C 4s -0.013786 0.259618 1.022447 -1.783328 4.120350 -2.424856 5C 5s -0.176013 0.161915 -0.137386 -0.200915 0.632322 -0.276065 5C 1pz 0.169573 0.011006 0.040349 0.201388 -0.130430 0.139754 5C 1px -0.065503 -0.175144 -0.005403 0.036007 -0.079009 0.053954 5C 1py -0.258225 -0.028197 0.100930 -0.044218 0.116368 -0.008579 5C 2pz -1.389551 -0.258410 -0.391126 -1.082618 0.639267 -0.683588 5C 2px 1.234034 1.558328 -0.145379 0.050006 0.467949 -0.386503 5C 2py 1.887308 0.223861 -0.390776 0.427963 -0.363093 -0.040529 5C 3pz 0.424432 -0.006772 -1.824161 -0.028027 -0.547006 0.554061 5C 3px 0.458641 -0.049101 -1.285535 -0.045105 -0.287981 0.182312 5C 3py -0.651231 -0.044346 3.207335 0.354759 0.927075 -0.697649 5C 1dz2 -0.023499 0.012394 0.019669 0.001879 0.005338 0.024512 5C 1dxz 0.017854 -0.035110 0.007337 0.008294 -0.008934 0.025147 5C 1dyz -0.020424 0.011629 -0.012047 -0.016356 0.019590 -0.033968 5C 1dx2y2 -0.017457 0.004073 -0.004525 -0.018847 0.021832 -0.021324 5C 1dxy -0.017955 -0.029061 -0.012158 -0.012489 0.018185 -0.028409 5C 2dz2 -0.169075 -0.412836 -0.212394 0.048064 -0.039460 0.101388 5C 2dxz 0.422085 0.433669 0.063680 0.283707 -0.037397 0.157741 5C 2dyz -0.007563 0.382158 0.034064 0.247058 -0.369530 0.336220 5C 2dx2y2 -0.113803 0.538898 -0.198969 -0.150130 0.474448 -0.166854 5C 2dxy -0.902776 -0.691585 -0.101297 -0.198266 -0.093110 0.014896 5C 1f0 -0.001302 0.024398 -0.000676 -0.009639 0.030640 -0.018698 5C 1f+1 -0.019592 -0.015082 -0.035075 0.001970 -0.018129 0.008231 5C 1f-1 0.012603 0.003400 -0.044150 -0.066167 0.058642 -0.065249 5C 1f+2 -0.007664 -0.015699 0.044101 -0.009340 0.024935 -0.008779 5C 1f-2 -0.044990 0.001346 0.011064 -0.049932 0.070701 -0.049390 5C 1f+3 -0.000291 -0.006390 -0.020713 0.013836 -0.054188 0.031294 5C 1f-3 -0.019492 0.003727 0.006196 -0.004796 0.036872 -0.021188 6C 1s -0.004869 0.000155 0.006150 -0.000046 -0.010893 -0.001017 6C 2s -0.018348 0.000247 0.018559 -0.002626 -0.038616 0.001523 6C 3s 0.120084 0.080055 -0.299480 0.449922 0.913554 -0.376246 6C 4s -0.090387 -0.433667 0.975090 -2.394163 -3.874955 1.950409 6C 5s 0.185355 -0.154336 -0.160884 -0.301104 -0.590770 0.273998 6C 1pz 0.169578 0.007335 -0.036458 -0.221565 -0.099734 0.125856 6C 1px -0.074698 -0.162169 -0.021461 -0.039400 -0.085970 0.040177 6C 1py -0.259268 -0.007970 -0.106688 0.061293 0.107606 0.017441 6C 2pz -1.417770 -0.227199 0.337177 1.186975 0.440193 -0.643867 6C 2px 1.359339 1.361418 0.385407 -0.048523 0.646572 -0.351653 6C 2py 1.912996 0.113263 0.436896 -0.482200 -0.269185 -0.066780 6C 3pz 0.344224 -0.224622 1.808815 -0.054277 -0.568822 0.060630 6C 3px 0.392512 -0.230360 1.275325 0.002722 -0.278511 -0.132384 6C 3py -0.512042 0.349955 -3.188707 -0.213909 0.994425 0.113111 6C 1dz2 0.021849 -0.015429 0.018568 0.001527 -0.005638 -0.021647 6C 1dxz -0.015663 0.033727 0.011727 0.009612 0.008035 -0.025276 6C 1dyz 0.021137 -0.010088 -0.013604 -0.018973 -0.017153 0.032829 6C 1dx2y2 0.019125 -0.004128 -0.004752 -0.022113 -0.018479 0.024890 6C 1dxy 0.019338 0.030656 -0.007967 -0.016290 -0.017253 0.030054 6C 2dz2 0.208488 0.415450 -0.148674 0.050889 0.051279 -0.131175 6C 2dxz -0.462836 -0.412079 0.000662 0.296241 -0.030724 -0.185246 6C 2dyz -0.011507 -0.350284 -0.022639 0.322114 0.310805 -0.275884 6C 2dx2y2 0.071098 -0.490329 -0.274937 -0.194783 -0.490067 0.148900 6C 2dxy 0.961531 0.633483 0.012112 -0.219719 0.173595 0.018426 6C 1f0 0.002095 0.022728 0.004093 0.014098 0.031284 -0.015461 6C 1f+1 -0.023117 -0.019813 0.032245 -0.004694 -0.020061 0.004508 6C 1f-1 0.011852 -0.001410 0.044474 0.074496 0.050028 -0.061675 6C 1f+2 -0.008255 -0.007742 -0.045852 0.013250 0.022530 0.000293 6C 1f-2 -0.043805 0.006384 -0.011705 0.060666 0.061814 -0.040186 6C 1f+3 -0.001343 -0.007776 0.019286 -0.021324 -0.053815 0.022146 6C 1f-3 -0.018234 0.004254 -0.005901 0.010752 0.035650 -0.016566 7C 1s 0.003516 -0.002713 -0.006590 0.000494 -0.000932 0.011492 7C 2s 0.013280 -0.010224 -0.020253 -0.000172 0.001892 0.040449 7C 3s -0.073098 0.255913 0.335140 0.337998 -0.433184 -0.994751 7C 4s -0.004846 -1.065722 -1.135323 -1.860792 2.252441 4.261894 7C 5s -0.037187 -0.376735 0.186736 -0.202255 0.335387 0.597915 7C 1pz -0.168487 -0.047419 -0.103228 -0.062453 -0.029288 0.139421 7C 1px -0.222203 0.114456 0.007078 0.039735 -0.004391 0.027796 7C 1py -0.103139 -0.027171 0.050549 -0.189905 0.158484 0.143147 7C 2pz 0.785126 0.311992 0.488003 0.543800 0.152466 -0.546477 7C 2px 2.229831 -0.940005 -0.357436 -0.482948 -0.012885 0.146692 7C 2py 1.038357 0.009443 -0.529617 0.888374 -0.821341 -0.690617 7C 3pz -0.547338 -0.188587 -3.192740 0.426846 0.107107 1.348963 7C 3px 0.018857 0.045384 -0.667933 0.011228 0.062738 0.403977 7C 3py -0.222004 -0.120302 -2.069313 0.078101 0.226982 0.924189 7C 1dz2 0.017474 -0.009761 0.003734 0.018969 -0.010043 -0.025860 7C 1dxz 0.001369 0.025456 -0.001074 0.005893 -0.006082 -0.002105 7C 1dyz 0.032423 0.021325 -0.014053 0.017131 -0.036794 -0.023606 7C 1dx2y2 -0.004119 0.017146 0.021528 -0.012301 0.038145 0.011558 7C 1dxy -0.006056 -0.030155 -0.002698 0.001225 0.004934 -0.003005 7C 2dz2 0.653841 -0.345458 -0.393335 0.063535 -0.055058 -0.277085 7C 2dxz -0.481001 0.619762 0.083316 0.327394 -0.043671 -0.372002 7C 2dyz 0.306772 -0.151265 -0.042391 -0.085658 0.269550 0.348210 7C 2dx2y2 -0.347666 -0.123259 -0.035801 -0.197398 0.172081 0.136334 7C 2dxy -0.368371 0.505924 0.184145 -0.112977 0.310014 0.169892 7C 1f0 -0.002330 0.001690 -0.029075 0.027138 -0.027173 -0.001222 7C 1f+1 -0.008263 -0.016922 -0.011531 -0.000334 0.014323 0.040350 7C 1f-1 -0.033303 -0.021565 -0.025443 -0.023935 0.029636 0.063938 7C 1f+2 -0.018844 0.025132 -0.000425 0.073544 -0.074925 -0.094302 7C 1f-2 0.004321 0.009806 -0.039853 0.006823 -0.016697 0.003869 7C 1f+3 -0.000236 0.012954 0.041000 -0.024806 0.033362 0.021935 7C 1f-3 -0.036055 0.006541 -0.026996 -0.006232 0.012578 0.020562 8C 1s -0.004187 0.001088 -0.005209 0.004669 0.007804 -0.003928 8C 2s -0.011784 0.004203 -0.020525 0.015332 0.028431 -0.013643 8C 3s -0.172823 -0.028918 0.235015 -0.153636 -0.387887 0.189829 8C 4s 1.486081 -0.011227 -0.654945 0.240119 1.053659 -0.531691 8C 5s -0.270087 0.408806 -3.183525 -0.646244 0.485708 0.515879 8C 1pz 0.026421 0.140370 0.063693 0.213142 0.064313 -0.197103 8C 1px -0.019190 -0.206513 0.034696 0.081014 0.026385 -0.117556 8C 1py 0.137587 -0.043981 0.099574 -0.022111 -0.153187 0.002756 8C 2pz -0.622703 -0.457830 0.000955 -0.438032 -0.208807 0.524709 8C 2px -0.163288 0.791399 0.001689 -0.212782 -0.077265 0.352073 8C 2py 0.501793 0.108669 -0.499375 -0.049751 0.656693 -0.075939 8C 3pz -0.035757 0.070771 0.557014 0.270159 -0.104907 -0.227639 8C 3px -0.043467 -0.151572 0.303600 0.082574 -0.102342 -0.081926 8C 3py 0.057385 0.100905 -0.712560 0.018427 0.289670 -0.068738 8C 1dz2 0.022814 -0.042188 0.007756 0.010586 0.009972 -0.007742 8C 1dxz -0.020896 0.051477 0.002278 0.008583 0.011269 -0.002709 8C 1dyz 0.046437 0.010421 -0.007303 -0.034595 -0.037663 0.022655 8C 1dx2y2 0.009020 0.010345 -0.014350 -0.007568 0.024235 0.030380 8C 1dxy 0.038395 0.001530 -0.008424 -0.013054 -0.011229 0.014865 8C 2dz2 -0.070754 0.120985 0.051064 0.063893 -0.089982 -0.050140 8C 2dxz 0.137156 -0.094121 -0.024039 0.051876 0.008144 -0.091475 8C 2dyz -0.429481 -0.123956 0.079415 -0.048985 -0.107689 0.137857 8C 2dx2y2 -0.290530 -0.086967 0.122958 0.098505 -0.217338 -0.121046 8C 2dxy -0.163494 0.204212 0.063153 -0.035932 -0.063484 0.070250 8C 1f0 0.043175 -0.053636 0.024271 -0.003694 -0.030659 -0.025060 8C 1f+1 -0.029971 0.059219 0.004014 0.007996 -0.015993 -0.027420 8C 1f-1 -0.026132 0.023556 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0.149572 0.540433 -0.124541 0.075234 0.353036 -0.183473 34O 5s 1.633844 0.976152 1.189442 0.812166 1.624185 -0.881193 34O 1pz 0.020278 0.041085 -0.003439 -0.002967 -0.005961 -0.035119 34O 1px 0.033702 0.014446 0.023894 0.040064 0.003484 -0.041864 34O 1py 0.014800 0.052218 -0.014899 -0.027359 -0.026955 0.017329 34O 2pz -0.037921 -0.084117 0.005241 0.021684 -0.009690 0.006547 34O 2px 0.296634 0.432921 0.003621 0.122735 0.387223 -0.164207 34O 2py -0.029770 -0.099595 -0.036553 -0.012650 -0.070587 0.017426 34O 3pz -0.308609 -0.298638 -0.323861 -0.235367 -0.324819 0.165736 34O 3px 0.116802 0.611600 0.383696 0.342231 0.924279 -0.504505 34O 3py 0.336797 0.165832 0.155628 -0.199239 -0.161087 0.233420 34O 1dz2 0.003072 0.000052 0.000779 0.003485 0.002704 -0.005266 34O 1dxz 0.003651 0.000184 -0.006000 -0.002888 -0.003243 0.005451 34O 1dyz 0.000298 -0.000715 0.001772 -0.000641 0.001019 0.000956 34O 1dx2y2 -0.001934 -0.008606 -0.002995 0.002171 -0.002755 -0.001836 34O 1dxy -0.001918 -0.002399 0.000116 0.000110 -0.000118 -0.003398 34O 2dz2 -0.025382 -0.192959 0.044023 0.032160 0.035278 0.024904 34O 2dxz 0.135644 -0.104796 -0.274822 -0.233607 -0.225746 0.210627 34O 2dyz -0.078304 0.020033 0.056569 -0.047983 -0.055796 0.062708 34O 2dx2y2 0.060074 -0.020770 -0.044514 0.099930 0.087302 -0.101901 34O 2dxy -0.105112 -0.036394 -0.175583 -0.128580 -0.200840 0.106852 34O 1f0 -0.001613 0.004163 -0.001753 -0.000923 0.003392 0.000199 34O 1f+1 -0.004589 -0.009905 -0.002532 -0.005570 -0.015244 0.006043 34O 1f-1 0.002002 0.005560 0.003429 0.004340 0.003556 -0.003298 34O 1f+2 0.000495 -0.002886 0.000080 -0.001527 0.000519 0.003897 34O 1f-2 0.000761 -0.001079 0.001613 0.000806 0.000958 -0.001512 34O 1f+3 -0.003508 -0.007370 0.002638 -0.008184 -0.014727 0.010210 34O 1f-3 0.006905 0.007287 -0.006766 0.002813 0.003963 -0.001366 35O 1s -0.004856 -0.000384 0.000940 -0.002885 0.005042 -0.001622 35O 2s -0.008384 -0.002765 0.002939 -0.007651 0.012558 -0.007094 35O 3s -0.096533 0.049272 -0.016690 0.011090 -0.001647 0.090542 35O 4s 0.792283 -0.310346 0.038537 0.089912 -0.242355 -0.272120 35O 5s 1.744108 -0.130180 -1.359218 0.669774 -1.004691 -1.139837 35O 1pz -0.065274 0.048748 -0.002955 0.016408 -0.010034 -0.034444 35O 1px 0.025080 0.023247 -0.022192 0.034100 -0.028334 0.005855 35O 1py 0.005777 -0.029843 -0.007029 0.003982 -0.044068 0.001892 35O 2pz 0.061851 -0.038046 -0.034152 -0.003078 -0.004729 -0.028317 35O 2px 0.559183 -0.221764 -0.063628 0.093484 -0.221763 -0.277909 35O 2py 0.254023 -0.035952 -0.028757 0.078065 -0.104444 -0.131289 35O 3pz 0.110231 0.250165 0.215609 0.117955 -0.022698 -0.111916 35O 3px 0.831915 -0.284901 -0.606979 0.374177 -0.567379 -0.739085 35O 3py 0.474096 0.077137 0.130069 -0.157428 0.161488 -0.047436 35O 1dz2 0.002365 -0.006627 -0.003062 -0.002565 0.001567 -0.000796 35O 1dxz 0.001627 -0.003635 -0.000858 -0.000362 0.002494 -0.001409 35O 1dyz 0.001445 -0.001458 -0.000446 0.002574 -0.002404 0.000567 35O 1dx2y2 -0.006497 0.001651 -0.002948 0.000533 -0.001035 -0.001608 35O 1dxy -0.002084 0.001878 0.005940 -0.003264 0.006577 0.004957 35O 2dz2 -0.269221 -0.099201 0.007647 -0.068777 0.024969 0.059347 35O 2dxz 0.048374 -0.016777 -0.159362 0.057875 -0.044097 -0.140513 35O 2dyz -0.074773 0.064221 -0.052318 0.094505 -0.150912 -0.171351 35O 2dx2y2 -0.048392 -0.089644 -0.269632 0.230303 -0.316809 -0.207076 35O 2dxy 0.269607 -0.016454 0.221400 -0.144119 0.117142 0.162139 35O 1f0 -0.002652 0.001032 -0.005844 0.000761 -0.001927 -0.000501 35O 1f+1 -0.011387 -0.001813 -0.003371 -0.006046 0.009140 0.006862 35O 1f-1 -0.002963 0.001077 -0.001456 -0.002220 0.003287 0.006497 35O 1f+2 -0.003299 -0.001086 -0.000884 0.000802 -0.001806 -0.003309 35O 1f-2 0.004525 -0.003070 0.001662 0.003233 -0.003599 -0.000824 35O 1f+3 -0.007353 0.004038 -0.000239 -0.000806 0.003572 0.003598 35O 1f-3 -0.020736 0.003246 0.002028 -0.005845 0.009901 0.017814 360 361 362 363 364 365 2.02936 2.04528 2.05704 2.06554 2.07163 2.07366 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000721 -0.008949 0.009955 0.006342 0.007196 -0.001964 0Cu 2s -0.001079 0.011410 -0.015643 -0.008459 -0.009314 0.002599 0Cu 3s 0.007961 -0.101985 0.108626 0.071877 0.082003 -0.022283 0Cu 4s 0.001044 0.026480 0.016479 -0.000310 -0.005557 0.000819 0Cu 5s -0.045407 0.636558 -0.467043 -0.278243 -0.213830 0.031667 0Cu 6s -0.016566 1.300821 -0.561199 0.247000 0.139638 -0.004077 0Cu 1pz -0.003844 0.010670 0.007151 -0.021007 0.009100 0.006527 0Cu 1px -0.001245 -0.028150 -0.015194 0.004733 0.011694 0.001208 0Cu 1py 0.001814 0.001480 -0.011297 0.006290 0.018567 -0.006547 0Cu 2pz 0.012978 -0.038260 -0.022964 0.069778 -0.033157 -0.023452 0Cu 2px 0.004063 0.102752 0.054968 -0.017470 -0.043215 -0.004083 0Cu 2py -0.006261 -0.003866 0.039004 -0.027244 -0.059993 0.021622 0Cu 3pz -0.006541 0.042667 -0.000069 -0.022899 0.039795 0.026083 0Cu 3px -0.000385 -0.136919 -0.066660 0.026187 0.060799 0.001482 0Cu 3py 0.004744 -0.012771 -0.028163 0.074844 0.003582 -0.006111 0Cu 1dz2 0.007251 0.014662 -0.010420 0.017687 -0.000282 -0.009933 0Cu 1dxz -0.001180 0.011241 0.011355 -0.037790 0.005190 -0.007643 0Cu 1dyz -0.017333 0.006455 0.001514 0.007795 -0.012019 -0.015443 0Cu 1dx2y2 0.003074 -0.019657 0.015189 -0.012719 -0.032077 0.001951 0Cu 1dxy -0.003901 -0.021562 0.002190 -0.048113 0.034692 -0.022425 0Cu 2dz2 0.019194 -0.013046 0.012314 0.006708 0.002018 -0.022185 0Cu 2dxz 0.003404 -0.018447 0.014753 0.007017 0.015391 -0.002522 0Cu 2dyz 0.020012 0.001891 0.005873 -0.003163 -0.009480 -0.030540 0Cu 2dx2y2 0.007821 0.031490 -0.021514 -0.017596 -0.018117 -0.001755 0Cu 2dxy 0.010399 0.022039 -0.012970 -0.004725 -0.010238 -0.011780 0Cu 3dz2 -0.132143 0.009331 -0.077499 -0.094397 -0.023425 0.202247 0Cu 3dxz -0.021968 0.077743 -0.174247 0.058251 -0.122759 0.046730 0Cu 3dyz -0.038223 -0.092761 -0.046539 -0.000628 0.111371 0.354936 0Cu 3dx2y2 -0.058971 -0.134379 0.155613 0.163741 0.245552 0.010382 0Cu 3dxy -0.035933 -0.068866 0.083833 0.204495 -0.003718 0.174796 0Cu 4pz -0.090320 0.053749 0.287764 -0.629276 0.221751 0.079719 0Cu 4px -0.060547 0.163835 -0.201288 -0.233848 -0.165630 0.118932 0Cu 4py 0.031031 0.241174 -0.251924 -0.283909 0.603347 -0.216519 0Cu 4dz2 -0.310273 0.172856 0.191731 0.322510 0.224696 -0.125739 0Cu 4dxz -0.003463 -0.108830 0.434477 -0.002301 0.374991 0.007267 0Cu 4dyz -0.522309 0.455382 0.073098 -0.024847 -0.001029 0.058836 0Cu 4dx2y2 -0.172371 0.204175 -0.515925 -0.271819 -0.484695 0.235425 0Cu 4dxy -0.189456 0.188360 -0.189677 -0.100967 0.420274 -0.131409 0Cu 1f0 0.002479 -0.001983 0.004233 0.000140 -0.005084 0.002488 0Cu 1f+1 -0.003993 -0.000031 -0.001633 0.001610 -0.000389 -0.000705 0Cu 1f-1 0.003971 -0.001107 -0.000792 0.009086 -0.006433 0.002472 0Cu 1f+2 0.001227 0.002476 0.000912 -0.004663 -0.002092 0.001896 0Cu 1f-2 -0.007682 -0.001698 0.000474 0.003833 -0.005699 -0.000716 0Cu 1f+3 0.001482 0.002455 -0.004799 0.001663 0.003138 -0.000949 0Cu 1f-3 0.004623 0.001722 -0.001305 0.000408 -0.000923 0.001737 1Cu 1s 0.000405 0.008750 0.009950 0.006717 0.007401 -0.001954 1Cu 2s -0.000643 -0.011096 -0.015565 -0.008992 -0.009596 0.002562 1Cu 3s 0.004423 0.099817 0.108689 0.076058 0.084311 -0.022212 1Cu 4s 0.001600 -0.026887 0.015355 -0.000490 -0.005774 0.001320 1Cu 5s -0.025965 -0.623680 -0.458797 -0.309720 -0.230826 0.025428 1Cu 6s 0.001556 -1.296275 -0.573033 0.200956 0.119071 -0.005597 1Cu 1pz 0.000057 0.010313 -0.006958 0.019743 -0.007910 -0.006073 1Cu 1px 0.000870 -0.027949 0.015140 -0.006086 -0.011791 -0.001155 1Cu 1py -0.001134 0.001835 0.011315 -0.006227 -0.018731 0.006089 1Cu 2pz 0.001304 -0.037207 0.022298 -0.065063 0.028678 0.021815 1Cu 2px -0.002560 0.101969 -0.054773 0.022450 0.043527 0.003865 1Cu 2py 0.003878 -0.005148 -0.038974 0.026965 0.060554 -0.019975 1Cu 3pz -0.016830 0.043729 0.000402 0.015980 -0.032613 -0.024162 1Cu 3px -0.002852 -0.135325 0.066321 -0.033165 -0.060877 -0.000992 1Cu 3py -0.002564 -0.011272 0.027136 -0.074064 -0.003978 0.004293 1Cu 1dz2 0.007808 -0.015523 -0.011629 0.018183 -0.000038 -0.008829 1Cu 1dxz -0.000785 -0.009614 0.011131 -0.037621 0.005060 -0.006639 1Cu 1dyz -0.018116 -0.007077 0.001705 0.007586 -0.011965 -0.014291 1Cu 1dx2y2 0.001996 0.020772 0.015364 -0.012522 -0.032001 0.002148 1Cu 1dxy -0.004247 0.021444 0.002640 -0.047821 0.034503 -0.022397 1Cu 2dz2 0.018463 0.013046 0.011953 0.008145 0.002632 -0.020608 1Cu 2dxz 0.001142 0.018210 0.014611 0.007641 0.016144 -0.002820 1Cu 2dyz 0.016327 -0.001792 0.004790 -0.001801 -0.008138 -0.026569 1Cu 2dx2y2 0.008048 -0.030595 -0.021586 -0.019061 -0.018607 -0.001448 1Cu 2dxy 0.009248 -0.021658 -0.013665 -0.004800 -0.010049 -0.010199 1Cu 3dz2 -0.128473 -0.004523 -0.067982 -0.110013 -0.030886 0.182678 1Cu 3dxz -0.006083 -0.081655 -0.172548 0.054737 -0.126913 0.045159 1Cu 3dyz -0.004776 0.097482 -0.033161 -0.019636 0.095005 0.308710 1Cu 3dx2y2 -0.053964 0.124835 0.155783 0.170998 0.247339 0.005905 1Cu 3dxy -0.024337 0.068213 0.089096 0.199089 -0.007161 0.159042 1Cu 4pz 0.141358 0.032979 -0.279694 0.631715 -0.236441 -0.072360 1Cu 4px 0.068555 0.152705 0.203151 0.244149 0.165370 -0.118189 1Cu 4py -0.027137 0.245359 0.265369 0.277008 -0.605959 0.209532 1Cu 4dz2 -0.358490 -0.189954 0.161600 0.359271 0.252598 -0.103841 1Cu 4dxz 0.052966 0.099124 0.448127 0.000874 0.359399 -0.011666 1Cu 4dyz -0.569511 -0.476430 -0.007328 0.102159 0.068254 0.117306 1Cu 4dx2y2 -0.164620 -0.200593 -0.538536 -0.244191 -0.473671 0.255622 1Cu 4dxy -0.184239 -0.195261 -0.227638 -0.042601 0.447341 -0.093429 1Cu 1f0 -0.002476 -0.002121 -0.004207 -0.000265 0.005064 -0.002675 1Cu 1f+1 0.003665 0.000041 0.001453 -0.001497 0.000576 0.000877 1Cu 1f-1 -0.004455 -0.000948 0.000825 -0.009321 0.006502 -0.002691 1Cu 1f+2 -0.000911 0.002228 -0.000822 0.004755 0.001985 -0.002053 1Cu 1f-2 0.007245 -0.001591 -0.000719 -0.003553 0.005918 0.001164 1Cu 1f+3 -0.001704 0.002564 0.004820 -0.001701 -0.003077 0.000917 1Cu 1f-3 -0.004457 0.001648 0.001355 -0.000427 0.000868 -0.001972 2C 1s 0.012088 -0.001295 -0.006155 -0.003901 -0.002191 0.014300 2C 2s 0.045397 -0.003793 -0.020497 -0.013630 -0.007236 0.051426 2C 3s -0.585663 -0.025577 0.057922 0.127125 0.080197 -0.409031 2C 4s 1.709566 0.290954 0.412962 -0.305484 -0.266729 0.442188 2C 5s 5.388195 0.215373 1.214667 0.143411 0.859911 1.974948 2C 1pz -0.228916 0.069346 0.129282 0.105583 -0.017401 -0.152941 2C 1px -0.100509 -0.122282 -0.019318 -0.104057 0.188764 -0.049752 2C 1py 0.004618 -0.014729 0.045840 -0.040879 0.026777 -0.208640 2C 2pz 1.149657 0.071328 0.078688 -0.252452 -0.077246 0.133230 2C 2px 0.392297 0.130098 0.210996 0.000785 -0.335664 0.032627 2C 2py 0.194111 0.082664 0.100846 -0.011663 -0.102744 0.476388 2C 3pz 1.455132 0.120469 0.397689 0.090472 0.165857 0.543345 2C 3px 0.287683 -0.018985 0.004038 -0.104835 0.228028 0.138531 2C 3py 0.896395 0.077440 0.332201 -0.066583 0.108393 0.049357 2C 1dz2 -0.033747 -0.021798 -0.046517 -0.035017 -0.007125 0.042640 2C 1dxz -0.027849 0.018341 -0.028846 0.026505 -0.019295 0.029875 2C 1dyz 0.002308 -0.013424 -0.042086 -0.025589 -0.022834 0.041908 2C 1dx2y2 0.021785 -0.000734 0.018000 -0.007357 0.000706 -0.004066 2C 1dxy 0.017959 0.017126 -0.023251 0.032799 -0.011097 0.006574 2C 2dz2 0.428578 0.102152 0.174684 0.039272 -0.011623 -0.212097 2C 2dxz 0.224195 -0.049277 0.161440 -0.151270 -0.046264 -0.103684 2C 2dyz 0.237974 0.059967 0.231791 0.024669 0.078683 -0.025017 2C 2dx2y2 -0.015354 -0.052959 -0.033186 -0.026231 0.056431 -0.087982 2C 2dxy 0.055195 0.040623 0.142936 -0.033681 -0.083549 -0.018589 2C 1f0 -0.014967 0.006549 0.022184 -0.018056 -0.003357 -0.013769 2C 1f+1 0.023509 -0.004992 -0.020943 0.003129 -0.006523 -0.003176 2C 1f-1 -0.052198 0.020612 0.026627 0.018958 -0.008754 -0.059010 2C 1f+2 -0.020008 -0.002845 -0.026569 0.015002 0.004094 0.027679 2C 1f-2 -0.031582 -0.001755 0.059107 0.015904 0.030086 -0.077740 2C 1f+3 -0.005969 -0.020387 -0.047453 -0.039921 -0.017729 0.076679 2C 1f-3 0.031627 0.010755 0.059739 0.017129 0.011552 -0.076972 3C 1s -0.011657 0.001261 -0.006560 -0.003970 -0.007384 -0.011933 3C 2s -0.043730 0.003834 -0.021683 -0.013859 -0.025739 -0.043187 3C 3s 0.551321 0.013639 0.068077 0.088443 0.198378 0.345818 3C 4s -1.600288 -0.224656 0.396951 -0.048725 -0.241131 -0.350085 3C 5s -5.394807 -0.508045 1.072304 0.819936 0.505298 -2.275726 3C 1pz -0.016197 -0.008693 0.013344 0.091847 0.083982 0.150463 3C 1px -0.040011 -0.148657 0.105098 -0.090917 -0.012278 0.153890 3C 1py -0.251012 -0.022643 -0.108200 -0.053926 -0.113373 -0.104986 3C 2pz -0.137438 0.012003 0.123531 -0.266431 -0.131241 -0.364501 3C 2px -0.054793 0.204127 -0.043926 0.244679 -0.194889 -0.249221 3C 2py 1.183109 0.202298 -0.132854 0.021744 0.101908 0.043789 3C 3pz -0.795659 -0.096164 0.247390 0.186669 0.120721 -0.103964 3C 3px -0.560872 -0.154768 0.240920 -0.033948 0.064719 -0.076236 3C 3py 1.402094 0.119322 -0.325558 -0.230546 -0.127930 0.651589 3C 1dz2 0.005961 -0.015928 0.027211 0.024597 -0.009842 0.016613 3C 1dxz 0.015516 0.018442 -0.025767 -0.025628 0.020585 -0.011384 3C 1dyz 0.008552 0.001113 0.034215 0.014277 0.050242 0.018880 3C 1dx2y2 -0.041939 -0.005721 0.028614 0.028018 0.064208 0.027377 3C 1dxy -0.015952 -0.023672 0.045169 0.020062 -0.001318 0.020910 3C 2dz2 0.190516 0.018696 -0.089857 -0.184668 -0.023103 -0.111139 3C 2dxz -0.023767 0.047772 0.054491 0.098133 -0.085511 -0.082128 3C 2dyz 0.181332 0.036011 -0.218594 -0.000782 -0.163990 0.027097 3C 2dx2y2 0.410268 0.124511 -0.147991 -0.030035 -0.189903 -0.173699 3C 2dxy 0.172722 0.058286 -0.170010 -0.131386 0.101469 -0.045780 3C 1f0 -0.050514 -0.003999 -0.008300 0.005861 0.028169 -0.008624 3C 1f+1 -0.019925 -0.030607 0.067122 0.070771 0.059249 0.072660 3C 1f-1 0.019947 -0.004895 0.024431 0.010186 0.011383 0.025446 3C 1f+2 -0.042815 0.008773 -0.061677 -0.033262 -0.051420 -0.067361 3C 1f-2 0.006397 0.019344 -0.010373 -0.003010 0.006920 -0.028306 3C 1f+3 -0.001082 -0.006070 0.025680 -0.000797 0.058640 0.047040 3C 1f-3 0.013834 -0.001737 0.020623 0.001394 0.024798 0.009525 4C 1s -0.012760 -0.002158 -0.004089 0.006281 0.007304 0.000263 4C 2s -0.040898 -0.006869 -0.012476 0.021994 0.025632 -0.000658 4C 3s 0.908455 0.165960 0.041876 -0.041847 -0.043071 0.381319 4C 4s -3.614602 -0.752101 0.255730 -0.747323 -0.847229 -2.027397 4C 5s -0.127790 -0.300097 -0.694266 -0.976923 -0.985532 1.183488 4C 1pz 0.196758 -0.054728 -0.065852 -0.064725 0.009839 0.109869 4C 1px 0.047998 0.109636 -0.018758 0.089067 -0.062723 0.065898 4C 1py 0.107434 0.012988 -0.025761 0.030252 -0.003749 0.148665 4C 2pz -0.309788 0.905992 0.618163 0.382897 -0.842196 -0.749576 4C 2px -0.069143 -2.607043 0.277587 -1.969967 1.461045 -0.417815 4C 2py -0.331067 -0.515193 0.370751 -0.667226 0.016252 -0.777793 4C 3pz 5.791546 0.332502 0.198908 -0.482469 0.108470 3.548475 4C 3px 1.126052 -0.840267 -0.008989 -0.303790 0.413185 0.627075 4C 3py 3.901931 -0.151676 0.069391 -0.360223 0.266936 2.508635 4C 1dz2 -0.028766 -0.019115 -0.034934 -0.016472 -0.000840 0.036350 4C 1dxz -0.022503 0.017505 -0.012463 0.001559 -0.038026 0.012090 4C 1dyz -0.002207 -0.008453 -0.043392 -0.026556 -0.028283 0.034697 4C 1dx2y2 -0.001978 0.000591 0.016483 0.011773 0.008667 -0.001930 4C 1dxy -0.000122 0.017182 -0.016179 0.016569 -0.007187 -0.002294 4C 2dz2 0.142562 0.423587 -0.230663 0.493681 -0.095052 0.048119 4C 2dxz 0.104450 -0.804448 0.100918 -0.605919 0.441998 0.008384 4C 2dyz -0.470751 -0.067470 -0.238804 0.061001 -0.039672 0.221319 4C 2dx2y2 0.196720 0.008274 0.198575 -0.212158 -0.283878 -0.329147 4C 2dxy -0.096751 -0.778724 0.086189 -0.746564 0.298764 -0.178688 4C 1f0 0.015592 -0.012995 -0.012902 -0.011617 0.004644 0.015926 4C 1f+1 0.041794 0.015654 -0.012422 0.010829 0.019726 0.034977 4C 1f-1 0.081534 0.017436 -0.000426 0.014977 0.006296 0.038481 4C 1f+2 -0.068627 0.028854 -0.011463 0.013133 -0.042836 -0.040923 4C 1f-2 0.032444 -0.008777 0.008620 -0.013410 0.002930 0.004993 4C 1f+3 -0.000800 0.044652 -0.002036 0.045297 -0.040509 0.018787 4C 1f-3 0.042015 0.047259 0.001713 0.041689 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0.022528 -0.018571 -0.016484 0.001318 -0.012425 5C 1dyz 0.001464 -0.002267 0.035922 0.029877 0.036924 0.007043 5C 1dx2y2 -0.030994 0.005083 0.025690 0.038983 0.039785 0.008561 5C 1dxy -0.014358 -0.026415 0.032200 -0.004555 0.028051 0.025307 5C 2dz2 0.194676 0.243855 -0.137838 -0.020842 0.311719 -0.361116 5C 2dxz 0.212490 -0.202295 0.069007 -0.016500 -0.434412 -0.166897 5C 2dyz -0.380244 -0.217033 0.332990 0.220639 -0.279834 0.163730 5C 2dx2y2 0.048148 -0.239398 0.334117 -0.097061 -0.584291 0.331937 5C 2dxy -0.138167 0.164676 -0.083198 -0.205391 0.829817 -0.011014 5C 1f0 0.022966 -0.024842 0.016236 -0.017278 -0.018664 0.031540 5C 1f+1 -0.028706 0.017033 -0.007916 0.034097 0.030947 -0.018334 5C 1f-1 0.004964 -0.004471 -0.013499 -0.006578 -0.006506 0.024927 5C 1f+2 0.060008 0.023523 -0.013515 -0.004020 0.010254 0.011940 5C 1f-2 0.058660 0.020817 -0.011859 -0.009804 0.027173 0.025874 5C 1f+3 -0.054697 0.015888 -0.012036 0.006930 0.028143 -0.056678 5C 1f-3 0.033587 0.002770 0.002774 -0.001538 0.019748 0.035904 6C 1s 0.012048 -0.004285 -0.002297 0.002511 0.001986 -0.003136 6C 2s 0.038917 -0.013085 -0.006812 0.010500 0.008819 -0.009625 6C 3s -0.848694 0.102759 0.018494 0.028290 -0.061212 -0.341395 6C 4s 3.312168 -0.138261 0.165093 -0.715792 -0.133523 2.259132 6C 5s 0.053218 -0.278874 -0.801118 -1.028172 -1.208912 -0.588030 6C 1pz 0.096704 0.023474 0.016767 -0.012361 0.065005 0.115822 6C 1px 0.052083 -0.010105 0.049295 0.052435 -0.116694 0.086551 6C 1py -0.190429 0.000809 -0.079608 -0.002376 -0.071798 -0.091433 6C 2pz -0.355676 0.206512 -0.069709 0.101951 -0.631964 -0.414652 6C 2px 0.148668 -1.186877 -0.878306 0.030632 1.795164 -1.295976 6C 2py 0.302585 -0.095254 0.527204 -0.084078 0.477530 0.654835 6C 3pz 3.466559 0.108359 0.026138 -0.053818 0.374616 2.235326 6C 3px 2.296100 -0.499114 -0.048045 0.160264 0.456841 1.103136 6C 3py -5.750710 0.005047 0.037939 0.016547 -0.689409 -3.389967 6C 1dz2 -0.017126 0.010130 0.011308 0.006804 -0.003898 0.021422 6C 1dxz -0.003098 -0.022205 -0.018919 -0.017858 0.002304 -0.010583 6C 1dyz 0.006333 0.001619 0.036226 0.030800 0.035258 0.006681 6C 1dx2y2 -0.027469 -0.007129 0.025787 0.039270 0.038315 0.008699 6C 1dxy -0.010406 0.025931 0.032225 -0.001978 0.027813 0.023625 6C 2dz2 0.191425 -0.234119 -0.135648 -0.044617 0.297281 -0.372074 6C 2dxz 0.163714 0.219137 0.049353 0.024703 -0.407017 -0.129675 6C 2dyz -0.449512 0.210499 0.324628 0.245803 -0.249192 0.190418 6C 2dx2y2 0.042644 0.246049 0.314040 -0.034343 -0.560531 0.355269 6C 2dxy -0.086733 -0.170651 -0.054770 -0.279396 0.784172 -0.077194 6C 1f0 -0.024540 -0.026231 -0.014825 0.013250 0.017426 -0.031635 6C 1f+1 0.028869 0.018728 0.007261 -0.031770 -0.029734 0.018542 6C 1f-1 -0.013685 -0.005445 0.013991 0.003710 0.007574 -0.025019 6C 1f+2 -0.061610 0.022198 0.013342 0.005924 -0.008988 -0.011010 6C 1f-2 -0.066996 0.020002 0.011471 0.010721 -0.024535 -0.024664 6C 1f+3 0.057499 0.016804 0.011010 -0.003094 -0.027112 0.056964 6C 1f-3 -0.036904 0.003004 -0.003159 0.001944 -0.018615 -0.034323 7C 1s -0.011304 0.001883 -0.004223 0.006706 0.007111 0.000278 7C 2s -0.035694 0.005917 -0.012820 0.023483 0.024828 -0.000622 7C 3s 0.774723 -0.151019 0.032749 -0.069518 -0.015535 0.386374 7C 4s -3.032180 0.709436 0.320265 -0.641588 -0.975086 -2.057912 7C 5s -0.053248 0.378403 -0.684414 -1.003900 -0.963457 1.184004 7C 1pz -0.180146 -0.063847 0.061325 0.075283 -0.011722 -0.103969 7C 1px -0.036534 0.107858 0.030761 -0.099782 0.053789 -0.085882 7C 1py -0.085567 0.011708 0.027478 -0.030772 0.002100 -0.152751 7C 2pz 0.240842 0.942857 -0.578386 -0.457226 0.849161 0.717775 7C 2px 0.049985 -2.621405 -0.419576 2.072808 -1.388595 0.571176 7C 2py 0.221641 -0.521169 -0.404468 0.680614 0.004446 0.813430 7C 3pz -5.654815 0.204091 -0.198268 0.490930 -0.110153 -3.536990 7C 3px -1.096384 -0.859479 -0.035134 0.339910 -0.401867 -0.630972 7C 3py -3.813692 -0.235499 -0.087747 0.375866 -0.256054 -2.506625 7C 1dz2 -0.033362 0.019381 -0.034650 -0.017542 0.001137 0.037415 7C 1dxz 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0.047487 0.000975 -0.042125 0.022069 -0.010205 8C 1s -0.012415 -0.001447 -0.006484 -0.004319 -0.007243 -0.011691 8C 2s -0.046393 -0.004503 -0.021414 -0.015084 -0.025271 -0.042351 8C 3s 0.587339 -0.002454 0.063869 0.102150 0.190939 0.339814 8C 4s -1.700458 0.184908 0.409828 -0.078217 -0.216337 -0.349615 8C 5s -5.368221 0.352581 1.091693 0.836306 0.485460 -2.312519 8C 1pz -0.011951 -0.006374 -0.016767 -0.093372 -0.078028 -0.149445 8C 1px 0.022221 -0.151222 -0.103410 0.081418 0.011379 -0.149217 8C 1py 0.254721 -0.019534 0.104828 0.059566 0.111805 0.102364 8C 2pz 0.211462 0.009481 -0.115757 0.273858 0.118986 0.369651 8C 2px 0.117382 0.210730 0.041211 -0.237257 0.185173 0.233724 8C 2py -1.207114 0.177676 0.147807 -0.043250 -0.095811 -0.048449 8C 3pz 0.772142 -0.072248 -0.253966 -0.191579 -0.115526 0.108891 8C 3px 0.549993 -0.144533 -0.246063 0.038480 -0.059061 0.089217 8C 3py -1.427222 0.075797 0.328220 0.233073 0.129962 -0.656175 8C 1dz2 0.005216 0.015502 0.027567 0.025142 -0.009326 0.015800 8C 1dxz 0.014457 -0.017862 -0.026320 -0.026840 0.020693 -0.010473 8C 1dyz 0.012420 -0.001614 0.033684 0.015331 0.049061 0.017833 8C 1dx2y2 -0.037782 0.003131 0.029856 0.026894 0.062322 0.026143 8C 1dxy -0.014753 0.023322 0.044945 0.022981 -0.000775 0.020888 8C 2dz2 0.186878 -0.010978 -0.095701 -0.181177 -0.022875 -0.113492 8C 2dxz -0.038548 -0.050731 0.054830 0.099587 -0.082800 -0.078929 8C 2dyz 0.200478 -0.031840 -0.218236 0.004574 -0.164646 0.033353 8C 2dx2y2 0.392760 -0.109584 -0.155934 -0.022786 -0.184333 -0.161424 8C 2dxy 0.192324 -0.053983 -0.170947 -0.138274 0.094249 -0.053240 8C 1f0 0.047811 -0.003014 0.005846 -0.006483 -0.028541 0.006544 8C 1f+1 0.015686 -0.027367 -0.067935 -0.070776 -0.057050 -0.069992 8C 1f-1 -0.020400 -0.005091 -0.024219 -0.012526 -0.012159 -0.025331 8C 1f+2 0.045723 0.008918 0.062743 0.035335 0.052165 0.066455 8C 1f-2 -0.005150 0.019251 0.012492 0.004071 -0.005422 0.028976 8C 1f+3 -0.001241 -0.005281 -0.024003 -0.000123 -0.057592 -0.047176 8C 1f-3 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0.043391 -0.434190 -0.092194 30O 2py -0.091974 -0.069014 0.068491 0.112397 -0.221965 -0.038919 30O 3pz 0.010327 0.243407 0.168108 0.120082 0.633588 0.188392 30O 3px 0.464197 -0.271254 0.212003 0.192155 -0.258072 0.400293 30O 3py -0.460744 -0.551689 -0.096489 -0.298142 -0.638230 -0.287380 30O 1dz2 -0.001339 -0.000679 -0.000547 -0.000685 0.000509 0.000647 30O 1dxz -0.000242 0.001057 0.000498 0.001604 -0.000041 -0.000810 30O 1dyz 0.001772 -0.001429 -0.003270 -0.004317 -0.006999 0.001102 30O 1dx2y2 0.001308 -0.002721 -0.000518 -0.006677 0.001405 0.002029 30O 1dxy -0.003658 -0.002303 0.000702 -0.003977 0.000152 0.001444 30O 2dz2 0.022019 0.051319 -0.102398 -0.046440 -0.033888 -0.007709 30O 2dxz -0.126294 0.068095 0.031756 0.024764 0.231250 0.117395 30O 2dyz 0.050635 -0.021658 -0.068089 -0.085972 -0.232579 0.011297 30O 2dx2y2 -0.044883 -0.059197 0.022066 -0.015498 -0.075811 0.018340 30O 2dxy -0.191614 -0.235285 0.035508 -0.052723 -0.258922 -0.029863 30O 1f0 -0.008745 -0.002874 0.001392 0.002591 -0.011519 -0.002868 30O 1f+1 0.000023 -0.000453 0.000654 0.000522 0.000764 -0.000357 30O 1f-1 -0.002518 -0.000225 0.001861 -0.002954 0.001728 -0.002720 30O 1f+2 0.003208 0.001724 0.002968 0.003951 0.005781 -0.000107 30O 1f-2 0.013017 0.001581 -0.002934 -0.002374 0.015475 0.009478 30O 1f+3 -0.006673 0.000253 0.001946 0.001969 0.001408 -0.001003 30O 1f-3 0.004702 0.006333 -0.000573 0.005082 0.009689 0.002093 31O 1s -0.000451 -0.002432 0.001301 0.001256 0.007737 0.003795 31O 2s -0.005151 -0.005142 0.004420 0.003662 0.016810 0.009650 31O 3s 0.114559 -0.026460 -0.035656 -0.021870 0.064476 -0.000321 31O 4s -0.582471 0.288728 0.109791 0.036523 -0.988381 -0.335016 31O 5s 1.268828 0.968311 0.318140 0.719370 0.060141 1.613277 31O 1pz 0.011018 -0.022360 0.001800 0.014272 -0.039175 -0.035822 31O 1px -0.026875 -0.038652 -0.017764 -0.027986 -0.013236 -0.033127 31O 1py 0.002350 -0.017765 -0.010488 0.052013 0.010809 0.039351 31O 2pz -0.114779 0.095458 0.058770 0.051205 -0.167802 -0.026745 31O 2px 0.228290 -0.143336 -0.066927 -0.071077 0.409934 0.061590 31O 2py 0.120966 -0.069070 -0.058911 -0.134492 0.205758 0.014034 31O 3pz -0.033463 0.258363 -0.200328 -0.053461 -0.597980 -0.159700 31O 3px -0.359893 -0.288609 -0.158773 -0.288245 0.184873 -0.486477 31O 3py 0.537331 -0.556656 0.121257 0.244023 0.594899 0.270173 31O 1dz2 -0.001148 0.000709 -0.000632 -0.000556 0.000506 0.000841 31O 1dxz -0.001173 -0.001147 0.000345 0.001682 0.000261 -0.000384 31O 1dyz 0.001293 0.001678 -0.003434 -0.004123 -0.006677 0.001454 31O 1dx2y2 0.000729 0.002777 -0.000588 -0.006701 0.001627 0.001935 31O 1dxy -0.003440 0.002323 0.000939 -0.004415 -0.000021 0.000995 31O 2dz2 0.059400 -0.049339 -0.101500 -0.043534 -0.041489 -0.005688 31O 2dxz -0.132298 -0.080080 0.045068 -0.002315 0.222832 0.109492 31O 2dyz 0.062958 0.026740 -0.062088 -0.092699 -0.237617 0.001071 31O 2dx2y2 -0.056751 0.060429 0.017801 -0.005489 -0.067884 0.021008 31O 2dxy -0.219268 0.237286 0.029500 -0.037299 -0.243947 -0.024049 31O 1f0 0.010094 -0.002736 -0.001141 -0.003284 0.010828 0.001890 31O 1f+1 0.000159 -0.000397 -0.000794 -0.000344 -0.000836 0.000410 31O 1f-1 0.002430 -0.000291 -0.001700 0.002678 -0.001852 0.002344 31O 1f+2 -0.003697 0.001777 -0.003005 -0.003834 -0.005375 0.000344 31O 1f-2 -0.015266 0.001475 0.002380 0.003235 -0.014437 -0.007949 31O 1f+3 0.006645 0.000367 -0.001942 -0.001978 -0.001336 0.000825 31O 1f-3 -0.006344 0.006503 0.000227 -0.004415 -0.009003 -0.001497 32O 1s 0.001190 -0.001814 0.008513 0.004561 0.004483 -0.001370 32O 2s 0.003909 -0.001336 0.030796 0.013606 0.012891 -0.004053 32O 3s -0.026332 -0.101861 -0.275508 -0.056273 -0.039739 0.015944 32O 4s 0.042251 0.507183 0.626117 -0.031629 -0.085816 0.011458 32O 5s 0.040243 0.004123 0.452957 0.253324 0.328362 -0.097519 32O 1pz -0.023251 -0.000902 0.013980 -0.008859 -0.006737 -0.048668 32O 1px -0.002502 -0.005757 -0.039649 0.027542 -0.001554 -0.017105 32O 1py 0.002562 -0.092870 -0.110724 0.040820 0.034354 -0.004040 32O 2pz 0.099405 0.043030 0.054510 0.045819 -0.006352 0.159328 32O 2px 0.017443 -0.099643 -0.165449 -0.003834 0.027539 0.055718 32O 2py 0.012558 0.222183 0.284208 -0.033137 -0.040203 -0.002094 32O 3pz -0.085115 -0.030680 -0.058572 -0.077070 0.009957 0.004052 32O 3px 0.003588 -0.125610 0.125466 0.184106 0.126516 -0.059166 32O 3py 0.052950 -0.229342 -0.160372 0.140404 0.210607 -0.044239 32O 1dz2 0.000008 0.000436 -0.001861 -0.002900 0.001994 0.000086 32O 1dxz 0.001504 0.000701 -0.002382 0.002617 -0.001119 0.000681 32O 1dyz 0.000073 -0.000207 -0.000961 0.000438 0.000715 -0.001217 32O 1dx2y2 0.001931 -0.004695 -0.001205 0.002653 0.000820 -0.000235 32O 1dxy 0.000313 -0.000779 0.002070 0.002364 -0.002569 0.000888 32O 2dz2 -0.008259 0.054606 0.037768 0.031281 -0.064766 -0.054031 32O 2dxz 0.023369 -0.056842 -0.071777 0.032256 0.135226 0.065782 32O 2dyz -0.005983 0.003480 -0.000853 -0.093683 0.083047 0.099289 32O 2dx2y2 -0.018405 0.237829 0.249990 -0.264232 -0.157581 0.080920 32O 2dxy 0.003793 -0.046689 -0.003681 0.043367 0.022810 0.033022 32O 1f0 0.003640 0.013008 0.017948 0.003241 0.000151 0.001210 32O 1f+1 -0.000106 -0.008724 -0.011777 0.001067 -0.001118 0.001344 32O 1f-1 0.005800 0.023918 0.029750 -0.001555 -0.003833 0.006477 32O 1f+2 -0.001609 -0.008450 -0.011495 -0.004331 0.000735 0.000185 32O 1f-2 -0.005480 0.013393 0.017577 -0.004692 -0.003457 -0.008302 32O 1f+3 0.001373 -0.003470 -0.004194 -0.000247 -0.000565 0.000814 32O 1f-3 0.002893 -0.008524 -0.009421 0.004744 -0.001093 0.005723 33O 1s 0.002419 -0.005093 0.003094 0.006496 -0.004885 -0.004930 33O 2s 0.009450 -0.009435 0.008496 0.013204 -0.011099 -0.012560 33O 3s -0.103419 -0.084576 -0.028987 0.074356 -0.036684 -0.000075 33O 4s 0.407099 0.788233 -0.020642 -0.928881 0.491316 0.419311 33O 5s -1.251702 1.525374 0.103635 0.029730 1.402520 -1.522514 33O 1pz -0.021863 0.043562 -0.028571 -0.011862 0.069158 0.044310 33O 1px 0.028234 -0.032830 -0.008025 0.004682 -0.035180 0.014883 33O 1py -0.007412 -0.021079 0.002466 -0.010218 -0.015315 0.066360 33O 2pz 0.104462 0.292407 0.046634 -0.225059 0.202037 0.024001 33O 2px -0.173075 -0.420839 -0.022054 0.401104 -0.279241 -0.086312 33O 2py -0.009714 0.030491 -0.004613 0.033259 0.060843 -0.045902 33O 3pz 0.354794 0.984036 -0.395613 -0.611345 0.977645 0.588627 33O 3px 0.408567 -0.915117 0.019177 0.159436 -0.794377 0.200202 33O 3py 0.117589 0.152857 -0.244273 -0.218713 0.069895 0.607087 33O 1dz2 0.003137 -0.005065 0.005255 0.001856 -0.004268 0.000039 33O 1dxz -0.002801 0.001975 0.000015 -0.000390 -0.002554 0.000320 33O 1dyz 0.002596 -0.004970 0.005948 0.005404 -0.002790 -0.002734 33O 1dx2y2 -0.003232 0.000146 -0.001643 0.001696 -0.000032 0.003240 33O 1dxy -0.000416 0.000572 0.000144 0.002729 0.001219 -0.000219 33O 2dz2 0.025030 -0.016184 0.040516 0.095388 0.058754 0.004001 33O 2dxz -0.141266 -0.341352 0.079454 0.175759 -0.402834 -0.094282 33O 2dyz 0.008822 -0.172260 0.105548 0.297334 -0.066792 -0.078211 33O 2dx2y2 -0.112965 0.171373 -0.021816 -0.052134 0.155905 0.162640 33O 2dxy 0.154972 -0.078674 0.103449 0.126493 -0.018469 -0.142125 33O 1f0 -0.002690 -0.009290 0.003916 0.007971 -0.008530 -0.002427 33O 1f+1 -0.010003 -0.005881 -0.001489 0.007440 -0.006154 -0.000854 33O 1f-1 -0.000704 0.002695 0.001183 -0.001409 0.002061 -0.001317 33O 1f+2 0.009873 0.013370 -0.000573 -0.013517 0.008063 0.009250 33O 1f-2 -0.005903 0.000605 -0.001180 0.001258 -0.003423 -0.000994 33O 1f+3 0.005975 0.008716 -0.002050 -0.008934 0.004276 0.002382 33O 1f-3 -0.000796 0.001666 -0.000509 -0.002092 0.000379 0.000760 34O 1s -0.002211 0.005311 0.005643 0.001409 -0.002198 0.007182 34O 2s -0.008755 0.012606 0.013389 0.003150 -0.003000 0.016525 34O 3s 0.098642 0.011275 0.011724 0.003930 -0.074351 0.046041 34O 4s -0.403577 -0.395992 -0.466786 -0.199671 0.557578 -0.788592 34O 5s 1.455781 -0.857168 -0.185856 0.793455 1.934127 0.364206 34O 1pz -0.007646 0.019158 -0.002307 -0.051960 -0.016427 -0.035287 34O 1px 0.037787 -0.064298 -0.023222 0.015881 0.046051 -0.044583 34O 1py -0.007700 0.021481 0.016573 -0.026072 0.041974 0.064731 34O 2pz 0.047551 0.024180 0.034466 0.076607 -0.041245 0.050317 34O 2px -0.177518 -0.195266 -0.201579 -0.042585 0.458121 -0.378320 34O 2py 0.001702 -0.001038 -0.001591 0.007611 -0.116530 0.029114 34O 3pz -0.152267 -0.085486 -0.221246 -0.275563 -0.224508 -0.430994 34O 3px 0.281872 -0.634788 -0.550969 0.331390 0.913976 -0.872571 34O 3py 0.533032 0.462829 0.466769 -0.203563 0.102665 0.759803 34O 1dz2 -0.000281 -0.000766 -0.002166 0.003392 -0.000282 0.000412 34O 1dxz -0.001353 0.003978 0.002319 -0.001400 0.001050 0.001616 34O 1dyz 0.001077 -0.004068 -0.005897 -0.001763 -0.000540 -0.002658 34O 1dx2y2 0.000043 -0.004176 -0.001551 0.005991 -0.003620 -0.000403 34O 1dxy 0.005656 -0.004096 -0.004999 -0.000005 -0.001215 -0.002713 34O 2dz2 -0.111593 0.122940 0.027918 0.042309 -0.125753 0.222084 34O 2dxz 0.152115 0.125701 0.007049 -0.085563 -0.074378 0.014459 34O 2dyz 0.055919 -0.194920 -0.266143 -0.113131 0.058893 -0.182861 34O 2dx2y2 -0.018919 -0.250698 -0.215088 0.128684 0.207353 -0.307289 34O 2dxy 0.142592 0.057606 -0.025573 -0.184517 -0.054144 0.073996 34O 1f0 -0.003413 -0.000479 -0.002818 -0.000542 0.001536 -0.003271 34O 1f+1 0.010885 0.001745 0.004759 0.003700 -0.009054 0.010711 34O 1f-1 -0.002188 0.000869 0.001499 -0.005012 0.004307 -0.004835 34O 1f+2 -0.001821 0.005408 0.003063 0.001556 -0.003647 0.002273 34O 1f-2 -0.000224 -0.000973 0.000652 -0.000443 -0.001863 0.001942 34O 1f+3 0.008008 0.007602 0.008724 -0.000526 -0.006119 0.014431 34O 1f-3 -0.008139 -0.000215 -0.000505 0.002121 0.006986 -0.006431 35O 1s 0.001093 0.002754 0.004886 -0.006716 0.003042 -0.007274 35O 2s 0.006288 0.003035 0.012182 -0.014510 0.006193 -0.016629 35O 3s -0.102822 0.106079 -0.003009 -0.064242 0.030859 -0.042261 35O 4s 0.496924 -0.680057 -0.344856 0.810425 -0.378512 0.814016 35O 5s -1.486447 -2.425263 -0.168801 1.816840 -0.216011 -1.204598 35O 1pz 0.005337 0.008652 0.013821 -0.005813 -0.032380 0.071996 35O 1px -0.025332 -0.073852 -0.006471 0.082319 -0.004201 0.001514 35O 1py -0.006510 -0.001688 -0.030684 0.026051 0.017502 0.031403 35O 2pz -0.008767 -0.040985 0.004887 0.039508 0.072355 -0.042047 35O 2px 0.207437 -0.505049 -0.153610 0.503990 -0.153191 0.319814 35O 2py 0.059156 -0.237654 -0.020977 0.220419 -0.070256 0.129152 35O 3pz 0.586938 -0.106551 -0.243325 0.163305 -0.439153 0.703237 35O 3px -0.246828 -1.470116 -0.372144 1.141662 -0.367227 0.145559 35O 3py 0.025449 -0.526325 -0.473834 0.503085 -0.127370 0.500445 35O 1dz2 -0.002138 -0.000127 -0.001822 0.000148 0.007645 -0.000114 35O 1dxz 0.003745 0.002316 0.000283 0.001491 0.003473 0.000003 35O 1dyz 0.001710 0.002077 0.004906 -0.001424 0.005560 -0.002070 35O 1dx2y2 -0.000265 0.000804 0.000686 -0.000819 -0.000691 -0.001287 35O 1dxy 0.001041 0.003752 0.002020 -0.002546 0.002695 -0.001318 35O 2dz2 -0.136040 0.242579 0.119075 -0.266590 0.193127 -0.134080 35O 2dxz 0.081460 -0.063265 -0.013347 0.140176 -0.049330 0.071457 35O 2dyz 0.083097 0.057642 0.217479 -0.135551 0.148292 -0.189069 35O 2dx2y2 0.102816 -0.329086 -0.038861 0.302963 -0.058138 0.079316 35O 2dxy -0.105348 -0.185646 -0.115287 0.200691 0.070425 0.130297 35O 1f0 -0.005517 0.000756 -0.003247 -0.001401 0.001413 -0.002119 35O 1f+1 -0.004754 0.011926 0.002134 -0.008341 0.009786 -0.010236 35O 1f-1 -0.004861 0.002925 0.001603 -0.003537 0.003249 -0.006879 35O 1f+2 0.003378 0.000538 0.001062 -0.000187 0.003764 -0.001533 35O 1f-2 0.004314 -0.003004 0.002096 0.006057 0.002933 0.005804 35O 1f+3 -0.003292 0.006289 0.004209 -0.004840 0.002966 -0.004007 35O 1f-3 -0.013752 0.014434 0.004859 -0.013526 0.005273 -0.015307 366 367 368 369 370 371 2.08300 2.08345 2.09827 2.10209 2.12401 2.12677 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.001596 -0.002649 -0.001764 -0.000550 -0.000082 0.000735 0Cu 2s -0.000552 0.003046 0.002988 0.000523 0.000162 -0.003192 0Cu 3s 0.020773 -0.030897 -0.018925 -0.006562 -0.000835 0.004702 0Cu 4s -0.018072 0.003851 -0.007592 0.004337 -0.000344 0.033031 0Cu 5s 0.082261 0.139881 0.192469 0.068005 -0.001234 -0.319313 0Cu 6s 0.371343 -0.215344 0.131936 0.322576 0.057270 0.156472 0Cu 1pz 0.017789 0.013501 -0.012217 0.005849 -0.011631 0.007507 0Cu 1px 0.024066 -0.015872 -0.002888 0.005224 0.001486 -0.001703 0Cu 1py -0.005283 0.000623 -0.011223 -0.015765 0.009292 0.013531 0Cu 2pz -0.062261 -0.052615 0.044743 -0.022075 0.048709 -0.027367 0Cu 2px -0.085191 0.054900 0.010099 -0.019884 -0.002911 0.006973 0Cu 2py 0.015957 -0.000518 0.042162 0.060626 -0.033325 -0.048855 0Cu 3pz 0.055811 0.099602 -0.057183 0.034591 -0.119755 0.030275 0Cu 3px 0.084250 -0.043028 -0.009240 0.032553 -0.019094 -0.015161 0Cu 3py 0.013359 -0.017144 -0.066235 -0.112554 0.034775 0.054112 0Cu 1dz2 -0.012392 -0.006337 -0.017597 0.001401 -0.039917 -0.017417 0Cu 1dxz 0.009452 -0.026214 -0.012599 0.003747 0.053661 -0.008538 0Cu 1dyz 0.018246 -0.024309 0.007318 0.000811 -0.002235 -0.010648 0Cu 1dx2y2 0.005947 -0.010104 0.000520 0.008783 0.008604 -0.049020 0Cu 1dxy -0.029461 0.037182 -0.002224 -0.023691 -0.004404 -0.037971 0Cu 2dz2 -0.004767 -0.017983 -0.018490 0.002565 0.006391 -0.015718 0Cu 2dxz 0.003542 -0.007042 -0.003427 -0.003790 -0.008474 0.015410 0Cu 2dyz -0.018098 -0.028702 -0.042492 0.000864 0.004116 -0.055602 0Cu 2dx2y2 -0.000797 0.006214 0.000624 -0.003383 -0.006964 -0.012851 0Cu 2dxy -0.008344 -0.011586 -0.008215 0.013315 0.003357 -0.017565 0Cu 3dz2 0.081363 0.174531 0.287061 -0.047643 0.117610 0.194635 0Cu 3dxz -0.016191 0.122377 0.051010 0.000276 -0.162132 -0.081183 0Cu 3dyz 0.117985 0.374171 0.498408 -0.073615 -0.005154 0.480953 0Cu 3dx2y2 -0.000309 0.015131 0.021360 -0.010010 0.002127 0.290661 0Cu 3dxy 0.174575 -0.023402 0.157019 -0.033538 -0.003571 0.299539 0Cu 4pz 0.283963 -0.205361 -0.078666 -0.134719 0.399045 0.118042 0Cu 4px 0.222834 -0.136468 -0.027992 -0.080278 0.150681 0.010021 0Cu 4py -0.488567 0.211646 0.143836 0.333840 0.163975 0.151857 0Cu 4dz2 -0.374515 -0.121402 -0.945204 0.419162 -0.184960 0.468097 0Cu 4dxz 0.585945 -0.020141 0.090553 -0.332337 0.079258 -0.507722 0Cu 4dyz -0.192456 -0.255818 -2.892365 1.309274 -0.441710 1.428276 0Cu 4dx2y2 0.017135 -0.089647 -0.602348 0.481492 0.041884 0.539683 0Cu 4dxy -0.275630 -0.182659 -1.310015 -0.061958 -0.170468 0.638168 0Cu 1f0 0.000586 -0.004050 -0.002537 -0.001577 0.000926 -0.001367 0Cu 1f+1 0.001743 0.001182 0.002704 0.000127 -0.003329 0.001330 0Cu 1f-1 -0.001137 0.000077 -0.005182 -0.005758 -0.004435 -0.003239 0Cu 1f+2 0.003116 -0.008251 -0.000340 -0.000126 0.007939 -0.000308 0Cu 1f-2 0.004763 -0.000157 0.006206 -0.007162 -0.001471 0.002390 0Cu 1f+3 -0.001297 0.001708 -0.000420 0.002398 -0.002389 -0.000871 0Cu 1f-3 0.001641 -0.002579 -0.004971 -0.000316 0.001227 -0.002102 1Cu 1s 0.002738 -0.001279 0.001838 0.000740 -0.000061 -0.000069 1Cu 2s -0.003103 0.000044 -0.003172 -0.000730 0.000425 0.002495 1Cu 3s 0.032011 -0.017323 0.019627 0.008804 -0.000119 0.003179 1Cu 4s -0.004576 0.019273 0.008703 -0.004915 -0.004675 -0.035185 1Cu 5s -0.138270 -0.116418 -0.227230 -0.063872 0.035550 0.316044 1Cu 6s 0.236676 -0.376861 -0.126135 -0.314998 0.032050 -0.125187 1Cu 1pz 0.012450 0.018987 -0.012993 0.005297 0.012384 0.006122 1Cu 1px -0.016424 0.024458 -0.002097 0.004617 -0.001178 -0.001156 1Cu 1py 0.001485 -0.005998 -0.010496 -0.015133 -0.007897 0.014174 1Cu 2pz -0.048885 -0.066694 0.047122 -0.020071 -0.051422 -0.021788 1Cu 2px 0.056819 -0.086766 0.007142 -0.017699 0.001844 0.005212 1Cu 2py -0.003345 0.018864 0.039408 0.058393 0.028419 -0.051091 1Cu 3pz 0.095780 0.061836 -0.055998 0.032198 0.122447 0.018384 1Cu 3px -0.044532 0.087352 -0.004691 0.030126 0.020096 -0.014970 1Cu 3py -0.016558 0.006974 -0.061907 -0.110690 -0.030811 0.055762 1Cu 1dz2 0.005088 0.013266 0.016315 -0.000693 -0.038972 0.020634 1Cu 1dxz 0.026043 -0.007248 0.015129 -0.004166 0.053284 0.002940 1Cu 1dyz 0.025043 -0.015764 -0.006719 -0.000226 -0.001203 0.011297 1Cu 1dx2y2 0.011096 -0.004509 0.001239 -0.008519 0.013373 0.048342 1Cu 1dxy -0.038437 0.027495 0.002922 0.022600 0.000571 0.037430 1Cu 2dz2 0.017963 0.007398 0.019769 -0.002374 0.007825 0.016565 1Cu 2dxz 0.007122 -0.003085 0.003252 0.004346 -0.009894 -0.013636 1Cu 2dyz 0.027676 0.021715 0.044863 -0.001051 0.009277 0.056797 1Cu 2dx2y2 -0.005854 0.000257 -0.000194 0.003308 -0.005488 0.012658 1Cu 2dxy 0.011322 0.009725 0.008950 -0.013648 0.004273 0.017656 1Cu 3dz2 -0.170312 -0.105297 -0.294349 0.043621 0.102813 -0.216063 1Cu 3dxz -0.120944 0.006569 -0.059603 -0.001568 -0.149578 0.090418 1Cu 3dyz -0.367458 -0.159018 -0.521143 0.072603 -0.049178 -0.496857 1Cu 3dx2y2 -0.019362 -0.001434 -0.029520 0.010460 -0.028308 -0.284047 1Cu 3dxy 0.029499 -0.180275 -0.165319 0.040689 -0.032470 -0.298453 1Cu 4pz -0.215051 0.283731 -0.108470 -0.139952 -0.385086 0.148528 1Cu 4px -0.143777 0.224028 -0.043074 -0.081049 -0.153990 0.038463 1Cu 4py 0.236140 -0.478281 0.150732 0.360573 -0.130363 0.172222 1Cu 4dz2 0.120351 0.347796 0.931687 -0.416595 -0.229181 -0.433821 1Cu 4dxz 0.047663 -0.566013 -0.084152 0.347001 0.139293 0.518647 1Cu 4dyz 0.277213 0.151274 2.873706 -1.294689 -0.603397 -1.385985 1Cu 4dx2y2 0.084161 0.000472 0.617034 -0.495582 -0.032245 -0.575442 1Cu 4dxy 0.168011 0.267818 1.309643 0.068120 -0.227809 -0.627496 1Cu 1f0 -0.004308 0.000258 -0.002801 -0.001619 -0.001117 -0.001476 1Cu 1f+1 0.001073 0.001896 0.003055 0.000053 0.003424 0.001164 1Cu 1f-1 0.000085 -0.001558 -0.004787 -0.005752 0.003946 -0.003755 1Cu 1f+2 -0.008468 0.002925 -0.000725 -0.000135 -0.007941 0.000333 1Cu 1f-2 -0.000553 0.004702 0.006567 -0.007285 0.001496 0.002483 1Cu 1f+3 0.001916 -0.001185 -0.000202 0.002474 0.002392 -0.000984 1Cu 1f-3 -0.002632 0.001503 -0.005110 -0.000305 -0.001459 -0.002098 2C 1s -0.005989 -0.000371 0.003266 0.002140 0.003314 -0.002519 2C 2s -0.022417 -0.002323 0.013154 0.008984 0.011892 -0.007880 2C 3s 0.193427 -0.005183 -0.111897 -0.096554 -0.145876 0.052050 2C 4s -0.301810 0.164589 0.135535 0.109884 0.386693 -0.022885 2C 5s 1.365288 0.621455 -0.943817 -0.790606 0.864996 0.132494 2C 1pz 0.011889 -0.037624 0.008658 0.014732 -0.056705 0.049047 2C 1px -0.086468 -0.056753 0.040917 -0.053089 0.088244 0.030989 2C 1py 0.146339 0.066782 -0.115872 -0.093858 -0.029272 0.000781 2C 2pz -0.007460 0.230435 -0.121103 -0.074648 0.159486 -0.008165 2C 2px 0.374349 0.111850 0.070010 0.033728 -0.119338 -0.200112 2C 2py -0.404301 -0.129953 0.342984 0.133774 0.139628 -0.004203 2C 3pz 0.264887 0.081412 -0.115045 -0.083075 0.253142 0.018748 2C 3px -0.066228 0.007868 -0.171306 0.038511 0.107241 0.187464 2C 3py 0.268065 0.211412 -0.286039 -0.225607 0.156402 0.090104 2C 1dz2 -0.044313 -0.029310 0.038820 0.004954 0.015620 -0.013563 2C 1dxz -0.044441 -0.005194 0.008859 0.015900 -0.032646 0.011247 2C 1dyz -0.020551 -0.002845 0.006850 0.011796 0.004311 -0.026626 2C 1dx2y2 0.019806 -0.002402 -0.015858 -0.005036 -0.005802 -0.020799 2C 1dxy -0.010700 0.036514 -0.000974 0.004441 -0.014481 0.043157 2C 2dz2 0.190805 0.202312 -0.275755 -0.073143 -0.042957 0.037389 2C 2dxz 0.310396 0.118588 0.012837 -0.095137 0.070824 -0.121479 2C 2dyz -0.074163 -0.030824 0.073870 0.017663 0.074035 0.078004 2C 2dx2y2 0.057119 0.009608 -0.012801 -0.032185 -0.025234 0.005467 2C 2dxy 0.111612 -0.041991 0.101877 0.051390 0.042682 -0.068156 2C 1f0 0.005918 -0.028661 -0.027047 0.008946 -0.007730 -0.038088 2C 1f+1 -0.001466 0.025711 0.024940 -0.001772 -0.000503 0.025668 2C 1f-1 -0.005563 0.008707 0.001919 -0.006064 -0.001448 0.034691 2C 1f+2 -0.023617 -0.000121 0.034273 0.000753 0.003376 0.029909 2C 1f-2 0.044379 -0.000287 -0.013408 -0.026206 -0.021282 -0.006839 2C 1f+3 -0.053303 -0.026950 0.045460 0.009730 -0.003220 -0.038662 2C 1f-3 0.075801 0.023241 -0.046913 -0.015111 0.002490 -0.000789 3C 1s -0.003919 -0.002922 0.000207 -0.004395 -0.003396 0.000244 3C 2s -0.014471 -0.009965 0.000478 -0.019219 -0.013410 0.002539 3C 3s 0.158510 0.026234 0.025503 0.195096 0.159273 -0.030946 3C 4s -0.369639 0.324155 -0.185691 -0.370872 -0.443024 0.085272 3C 5s 0.825882 0.588798 -0.155630 1.499713 -0.568916 -0.529207 3C 1pz 0.001784 0.126432 0.057083 0.170725 0.064029 -0.104822 3C 1px 0.123814 -0.114346 -0.104606 0.084613 0.037454 0.146298 3C 1py -0.024000 -0.045687 0.009016 0.086864 0.004507 0.009048 3C 2pz -0.072688 -0.073012 -0.149779 -0.529673 -0.264720 0.263747 3C 2px -0.194559 0.225443 0.022120 -0.193469 -0.078938 -0.259648 3C 2py 0.133861 -0.247600 0.030936 -0.156119 0.118003 -0.032205 3C 3pz 0.062266 0.307713 -0.078454 0.355030 -0.101603 -0.119030 3C 3px 0.162984 0.015098 0.087357 0.040835 -0.033519 -0.120709 3C 3py -0.105783 -0.104445 0.097139 -0.202585 0.198771 0.099341 3C 1dz2 0.017074 0.003404 0.001030 0.013934 0.011392 0.027317 3C 1dxz -0.019347 -0.008210 -0.002891 -0.017529 -0.015802 -0.025201 3C 1dyz 0.010567 0.016788 0.004547 -0.003723 -0.007919 -0.013951 3C 1dx2y2 0.008373 0.028673 0.017500 0.052920 -0.003263 -0.037032 3C 1dxy 0.021719 -0.005313 -0.027795 0.026347 0.023154 0.011056 3C 2dz2 0.024465 -0.131994 -0.037822 -0.198131 -0.118141 0.119493 3C 2dxz -0.052254 0.079883 -0.002650 -0.036877 0.046181 -0.081101 3C 2dyz 0.023634 -0.080586 0.023029 0.218707 0.156648 -0.064893 3C 2dx2y2 -0.045563 -0.175028 -0.069769 -0.337329 0.014339 0.010495 3C 2dxy -0.018124 -0.014854 0.130020 -0.047473 -0.049739 0.052505 3C 1f0 -0.003896 -0.005364 0.002350 0.031929 0.001266 -0.038048 3C 1f+1 0.040305 0.023728 0.010374 0.084291 0.031427 -0.019703 3C 1f-1 0.017750 -0.001746 -0.008541 0.015066 0.006153 0.019698 3C 1f+2 -0.021293 -0.031215 -0.010633 -0.024834 -0.018012 0.014516 3C 1f-2 -0.007148 -0.005629 0.003596 -0.005762 0.003331 -0.026025 3C 1f+3 -0.013396 0.003204 -0.037705 0.034212 0.005808 -0.050431 3C 1f-3 0.011456 -0.006999 -0.024970 0.021366 0.000234 -0.008923 4C 1s 0.001768 -0.005675 0.000343 -0.001342 -0.004317 0.001331 4C 2s 0.010203 -0.017730 -0.001593 -0.005284 -0.014250 0.004757 4C 3s -0.289912 -0.190142 0.232426 0.510908 0.314418 0.196883 4C 4s 1.190143 1.948519 -1.325734 -3.060872 -1.219006 -1.506467 4C 5s -1.149406 0.454549 0.513781 -0.358009 0.338294 -0.643322 4C 1pz 0.053770 0.043070 0.110915 -0.054392 0.143311 0.032748 4C 1px -0.145187 -0.093619 -0.408924 0.117332 -0.303509 -0.141637 4C 1py -0.051264 -0.008443 -0.054452 0.130349 -0.005495 -0.033149 4C 2pz -0.174121 0.602899 -1.585190 -0.015327 -0.705166 -0.151984 4C 2px 1.544930 0.402537 4.007973 -1.786720 1.540334 -0.661052 4C 2py 0.464132 0.411430 0.541573 -1.132430 0.075217 -0.350970 4C 3pz 0.167747 0.640637 -0.671410 -0.316377 1.221037 0.034222 4C 3px 0.132311 -0.004472 0.988410 -0.743442 0.271798 -0.939597 4C 3py 0.018749 0.239154 0.124651 -0.343118 0.856186 -0.330769 4C 1dz2 -0.042948 -0.015919 0.011486 -0.002727 -0.013720 -0.026882 4C 1dxz -0.019595 0.011048 0.018252 0.004418 0.039736 0.025536 4C 1dyz -0.033346 -0.017013 0.018063 0.016907 0.002344 -0.017672 4C 1dx2y2 0.024946 -0.008270 -0.020555 -0.003493 0.008510 -0.006198 4C 1dxy -0.004523 0.028428 0.022691 0.005253 0.021738 0.052013 4C 2dz2 -0.138409 0.031697 -0.953819 0.448050 -0.352857 0.104989 4C 2dxz 0.727173 -0.037336 1.414869 -0.205688 0.591576 -0.204749 4C 2dyz -0.115499 -0.073672 0.099205 -0.004329 -0.054480 -0.080695 4C 2dx2y2 0.433976 0.506752 -0.177493 -0.365459 -0.075914 -0.195326 4C 2dxy 0.534354 0.158602 0.803403 -0.637533 0.364750 -0.310796 4C 1f0 0.004029 -0.025744 0.025618 -0.012597 0.015954 0.000126 4C 1f+1 -0.022890 -0.019858 -0.006437 0.027734 -0.010447 0.012671 4C 1f-1 -0.007841 -0.000952 -0.010773 0.022866 0.019433 0.019970 4C 1f+2 -0.015187 0.021119 -0.041435 -0.024669 -0.028001 0.011977 4C 1f-2 0.003800 -0.009075 0.002901 -0.010163 -0.008553 -0.014069 4C 1f+3 -0.005718 0.017392 -0.026508 0.037288 0.018329 0.027733 4C 1f-3 -0.012683 -0.009035 -0.020058 0.029165 0.011793 0.051851 5C 1s 0.005600 -0.005237 0.002610 0.002674 0.006057 0.001239 5C 2s 0.020668 -0.017200 0.009413 0.013190 0.020706 0.003171 5C 3s -0.347032 -0.137875 -0.145835 -0.679189 -0.351589 0.033863 5C 4s 1.237469 1.679234 0.411655 3.547579 1.164000 -0.387931 5C 5s -0.515344 0.327255 0.106589 -0.425625 -0.657651 0.265012 5C 1pz -0.046240 -0.131067 -0.112248 0.014326 0.027104 -0.039596 5C 1px 0.007020 0.190157 0.409912 -0.099945 -0.230478 0.143569 5C 1py 0.015894 0.047045 0.102273 -0.019025 -0.014449 0.090084 5C 2pz -0.002728 1.362614 1.310574 -0.010980 -0.238166 -0.206341 5C 2px 0.639206 -2.112339 -4.364717 1.514958 1.248356 0.315523 5C 2py 0.028415 -1.153897 -0.947659 -0.578729 0.092869 -0.006692 5C 3pz 0.013134 0.195009 0.414027 -0.030757 -0.694221 -0.544048 5C 3px 0.195379 -0.340769 -1.466431 0.768338 -0.429623 1.177675 5C 3py -0.091543 -0.409610 -0.172392 -0.569267 1.091797 0.477278 5C 1dz2 0.002941 0.009143 0.004233 0.005587 -0.015337 0.034532 5C 1dxz -0.025461 -0.006477 -0.014965 -0.013568 0.022852 -0.044589 5C 1dyz 0.014647 0.016714 -0.001144 0.019163 0.012262 -0.034453 5C 1dx2y2 0.005561 0.007541 0.004066 0.034083 0.026899 -0.039935 5C 1dxy 0.031177 -0.002839 -0.000041 0.028613 -0.004731 0.031426 5C 2dz2 -0.156783 0.113961 0.357460 -0.806184 -0.290140 -0.023007 5C 2dxz 0.131014 -0.756329 -0.733393 -0.339184 0.086465 0.213942 5C 2dyz -0.019102 -0.261455 -0.657994 0.120552 0.180898 -0.037389 5C 2dx2y2 0.170096 -0.087530 -0.953248 0.213473 0.225750 -0.041473 5C 2dxy -0.066119 0.859101 1.236117 -0.348469 -0.597123 0.238669 5C 1f0 0.025375 -0.022500 -0.032617 -0.002839 0.015622 0.041791 5C 1f+1 -0.020264 0.020051 0.021545 -0.032593 -0.004461 -0.037444 5C 1f-1 0.010110 0.006910 -0.012174 -0.010165 -0.001857 -0.007057 5C 1f+2 -0.008921 0.021162 0.037718 0.009753 -0.004470 -0.010344 5C 1f-2 -0.009864 0.040662 0.030072 0.008275 0.022959 -0.030357 5C 1f+3 -0.014199 0.008421 0.035694 -0.046955 -0.004638 -0.023500 5C 1f-3 0.010889 0.019338 0.024379 0.019512 0.003739 -0.004891 6C 1s 0.005619 -0.005274 -0.002127 -0.002672 0.005725 -0.000486 6C 2s 0.018583 -0.019806 -0.007954 -0.013143 0.019613 -0.000770 6C 3s 0.132708 0.356270 0.129330 0.686507 -0.327773 -0.025458 6C 4s -1.706847 -1.321747 -0.368563 -3.595041 1.067117 0.234007 6C 5s -0.352002 0.560444 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0.030353 0.003484 0.005733 0.003605 31O 1f+3 -0.001181 -0.001188 -0.003140 -0.001599 -0.000966 -0.002875 31O 1f-3 0.014101 0.000721 0.018015 0.009233 -0.000347 -0.005791 32O 1s -0.000846 0.000480 0.000950 0.002375 -0.001563 0.000788 32O 2s -0.004408 0.004663 0.004418 0.007701 -0.005785 0.001181 32O 3s 0.071202 -0.106540 -0.058287 -0.046754 0.054324 0.021387 32O 4s -0.236208 0.422374 0.201642 0.063604 -0.127750 -0.171831 32O 5s 0.006194 -0.187744 -0.098045 0.114553 -0.028024 0.359960 32O 1pz 0.000235 0.013552 -0.056901 0.025064 0.042943 0.024147 32O 1px 0.026628 -0.014268 -0.019556 0.021991 0.009476 -0.013265 32O 1py 0.068925 -0.086085 -0.037530 -0.037571 0.020016 -0.001467 32O 2pz -0.023625 0.125066 0.135971 -0.101989 0.058939 -0.100650 32O 2px 0.065368 -0.049126 0.021683 -0.058249 0.072137 -0.037694 32O 2py -0.132522 0.188543 0.085526 0.067849 -0.059432 -0.024483 32O 3pz 0.022480 -0.021324 0.353218 -0.065323 -0.203782 -0.139491 32O 3px 0.029681 -0.077310 0.024993 0.080504 -0.118217 0.057366 32O 3py 0.176093 -0.096571 0.029049 0.069137 0.011563 -0.079799 32O 1dz2 0.000293 -0.004798 0.001811 0.000984 -0.002349 0.001254 32O 1dxz 0.002490 0.004631 -0.001421 -0.001292 0.005503 -0.002054 32O 1dyz -0.000147 0.002140 0.001697 0.001788 -0.000487 -0.000114 32O 1dx2y2 0.000475 0.002728 -0.000413 0.001895 0.001389 -0.000859 32O 1dxy 0.001498 -0.000386 -0.000554 -0.004355 -0.001362 -0.000749 32O 2dz2 0.024383 0.159740 0.034891 -0.014992 0.182231 -0.034327 32O 2dxz 0.028913 -0.238978 -0.033767 0.076074 -0.269277 -0.073237 32O 2dyz -0.075228 -0.196902 0.078641 0.019026 -0.298387 -0.001421 32O 2dx2y2 -0.299995 0.074647 -0.072486 0.000615 -0.145304 0.216272 32O 2dxy 0.021955 -0.076748 -0.013042 -0.027662 -0.115966 -0.044662 32O 1f0 -0.004093 0.011897 0.006337 0.001175 -0.002020 -0.006430 32O 1f+1 0.003392 -0.002072 -0.004546 -0.002538 0.007280 0.001059 32O 1f-1 -0.012849 0.022542 0.010306 -0.001455 -0.000338 -0.004788 32O 1f+2 0.001146 -0.010059 -0.003183 0.000038 -0.001433 0.005651 32O 1f-2 -0.007252 0.001711 -0.004410 0.005600 -0.009863 0.005945 32O 1f+3 0.000467 0.000990 -0.000686 0.000645 0.002557 0.001084 32O 1f-3 0.006635 -0.002353 0.001674 -0.008880 0.005052 -0.003865 33O 1s -0.002605 -0.003013 0.001920 -0.002078 -0.006589 -0.002292 33O 2s -0.007767 -0.010399 -0.002264 -0.003930 -0.013200 -0.007567 33O 3s 0.022743 0.084945 0.187158 -0.027701 -0.078566 0.035490 33O 4s 0.010518 -0.280787 -0.988619 0.355170 0.922017 0.098027 33O 5s 1.346400 -0.902673 -3.336890 -0.664521 0.361984 -0.577237 33O 1pz 0.032694 0.074797 -0.057165 -0.016365 0.005883 -0.009842 33O 1px -0.060881 0.011926 0.030552 0.045549 0.019990 -0.002244 33O 1py 0.020789 0.031787 -0.042565 -0.031923 -0.007678 0.048729 33O 2pz 0.072773 -0.227934 -0.604415 0.062468 0.323103 -0.068656 33O 2px -0.031858 0.203237 0.709123 -0.145192 -0.462395 0.050160 33O 2py -0.015954 -0.025489 -0.092386 0.006847 0.009012 -0.098793 33O 3pz 0.478161 0.012465 -1.017904 0.100188 0.373098 0.632271 33O 3px -0.723935 0.456596 2.328589 0.056960 -0.150137 -0.167620 33O 3py 0.244343 0.275439 0.110925 0.009424 0.273211 0.426904 33O 1dz2 -0.001141 -0.004671 0.005477 -0.000727 0.001813 0.001432 33O 1dxz 0.001102 -0.002920 -0.013022 0.002087 0.005621 -0.001527 33O 1dyz -0.003196 -0.003609 0.001979 0.001150 -0.002123 -0.002714 33O 1dx2y2 0.006507 0.004737 0.005823 -0.000251 -0.003711 0.005234 33O 1dxy 0.000013 -0.000756 -0.001143 -0.000057 -0.002293 0.001742 33O 2dz2 0.005282 -0.050907 0.037504 -0.060820 -0.008878 0.011359 33O 2dxz -0.141321 0.096080 0.320010 0.007076 -0.046013 -0.086290 33O 2dyz 0.005066 0.011829 -0.147405 -0.030807 -0.180099 -0.125339 33O 2dx2y2 0.320599 0.090702 -0.282785 -0.033838 0.040174 0.095531 33O 2dxy -0.099476 -0.107852 0.148488 -0.034571 -0.098702 -0.063968 33O 1f0 -0.001469 -0.004853 0.011348 -0.003392 -0.002986 0.001908 33O 1f+1 0.000915 0.002812 0.017784 -0.002441 -0.015243 0.010115 33O 1f-1 -0.002682 -0.004073 -0.007459 0.004012 0.008856 -0.007746 33O 1f+2 0.003569 -0.004786 -0.028922 0.000615 0.020856 -0.003314 33O 1f-2 0.004557 0.003704 0.010162 -0.000047 -0.006816 0.008157 33O 1f+3 -0.001125 -0.004801 -0.014223 0.003122 0.009795 0.001100 33O 1f-3 0.001532 0.000553 -0.003474 0.000565 -0.000719 0.001343 34O 1s 0.002539 -0.004625 0.000266 -0.002011 0.003805 -0.001078 34O 2s 0.002867 -0.011523 -0.007023 -0.002529 0.006765 -0.004267 34O 3s 0.086843 -0.000881 0.208822 -0.073481 0.067286 0.015119 34O 4s -0.656765 0.317577 -1.076854 0.376800 -0.658338 0.111098 34O 5s -0.340548 0.462792 -2.688336 2.685371 -0.315684 -0.261191 34O 1pz 0.031011 0.017150 0.016077 0.035704 -0.027448 0.012054 34O 1px 0.023890 0.034733 -0.018582 0.088783 -0.003266 0.007140 34O 1py 0.005097 -0.027086 0.046471 -0.055206 -0.022802 -0.058369 34O 2pz 0.030641 -0.046553 0.002459 -0.011468 0.037231 -0.032061 34O 2px -0.421106 0.139917 -0.884803 0.465509 -0.430974 -0.039107 34O 2py 0.018303 0.020091 0.168453 -0.110477 0.060709 0.035252 34O 3pz 0.150175 0.132934 0.442659 -0.088331 -0.071440 0.283031 34O 3px -0.243253 0.539143 -2.342573 1.782667 -0.118212 0.866092 34O 3py 0.073704 -0.512390 0.213950 0.223242 -0.031163 -0.825445 34O 1dz2 -0.003063 0.001566 -0.008808 0.000504 -0.003753 -0.004501 34O 1dxz -0.001737 -0.002230 0.000112 0.000415 -0.003387 -0.005154 34O 1dyz -0.001460 0.005297 0.000099 0.000919 0.000774 0.001102 34O 1dx2y2 0.000963 0.003796 0.007271 -0.003264 0.005656 0.005678 34O 1dxy 0.000389 0.002604 -0.005148 0.009194 0.000545 0.000277 34O 2dz2 -0.056277 -0.053226 0.097953 -0.372069 -0.024948 -0.115224 34O 2dxz 0.068871 -0.092748 0.096066 0.176567 -0.081066 -0.161382 34O 2dyz -0.100340 0.198894 -0.063401 -0.093452 -0.050446 0.168933 34O 2dx2y2 -0.094304 0.145032 -0.347314 0.327903 -0.080495 0.166804 34O 2dxy 0.006663 -0.044374 0.204068 0.137569 -0.123038 -0.060441 34O 1f0 0.000426 0.002938 -0.003563 0.005302 0.000763 0.003051 34O 1f+1 0.011223 -0.002938 0.023688 -0.009049 0.013888 0.003548 34O 1f-1 -0.000915 -0.000287 -0.005962 0.002898 -0.002519 -0.002250 34O 1f+2 0.002845 -0.001960 0.004069 -0.003012 0.000146 -0.003394 34O 1f-2 0.004214 0.002094 0.008783 -0.002084 0.006924 0.005357 34O 1f+3 0.011391 -0.009438 0.022395 -0.018587 0.012390 -0.003084 34O 1f-3 -0.008883 0.000432 -0.015420 0.012026 -0.011354 -0.004304 35O 1s -0.000350 -0.002993 0.002659 -0.001003 0.005972 -0.000687 35O 2s 0.000395 -0.004446 0.014247 -0.006609 0.012663 -0.001077 35O 3s -0.028719 -0.077385 -0.205558 0.122651 0.044691 0.011420 35O 4s 0.023628 0.576943 0.872373 -0.466935 -0.688985 -0.027953 35O 5s 1.670867 1.461910 2.056668 -3.078642 -0.440840 -1.405674 35O 1pz 0.009754 0.019424 -0.025212 -0.035056 0.005354 0.029721 35O 1px 0.055839 0.024823 -0.016265 -0.067077 0.018111 -0.055803 35O 1py 0.001975 0.053237 -0.027797 -0.042518 0.022708 -0.067202 35O 2pz 0.048845 0.030652 0.110282 -0.082359 -0.015487 -0.039855 35O 2px 0.161706 0.442830 0.688956 -0.481736 -0.369757 -0.080096 35O 2py 0.138707 0.168999 0.351489 -0.251972 -0.140270 0.017852 35O 3pz -0.372982 -0.411414 -0.347995 0.023258 -0.043234 -0.188387 35O 3px 0.637749 0.790743 1.651353 -1.927890 -0.335629 -1.239299 35O 3py 0.164667 0.392325 0.400193 -0.591729 -0.235340 -0.692077 35O 1dz2 0.001192 0.005312 0.006926 -0.000205 -0.003983 -0.002052 35O 1dxz -0.001932 -0.003834 -0.000200 0.002831 -0.002040 -0.000884 35O 1dyz -0.000326 -0.004439 0.004246 0.001833 0.001680 -0.001725 35O 1dx2y2 -0.004302 -0.002124 -0.009310 0.001818 0.006021 -0.005080 35O 1dxy -0.002236 -0.002785 -0.006993 0.005797 0.002932 -0.002768 35O 2dz2 -0.036585 0.011839 -0.191596 0.173123 0.073187 0.146397 35O 2dxz -0.044557 -0.138460 0.033868 -0.126292 -0.042458 0.018695 35O 2dyz 0.106899 -0.117417 0.124184 -0.022840 0.178508 0.057666 35O 2dx2y2 -0.014399 0.045842 0.057533 -0.326840 0.037758 -0.301220 35O 2dxy 0.262072 0.274601 0.101857 -0.187862 0.030680 -0.249085 35O 1f0 -0.005651 0.000198 -0.004700 0.001145 0.004401 -0.004792 35O 1f+1 -0.005311 -0.011534 -0.007496 0.012393 0.004271 -0.000695 35O 1f-1 -0.004104 -0.006168 -0.004339 0.008475 -0.001754 0.000597 35O 1f+2 -0.002303 -0.000684 -0.002458 -0.000388 -0.000828 -0.001231 35O 1f-2 0.004653 0.005340 0.010387 -0.006014 -0.009685 0.005937 35O 1f+3 -0.000702 -0.007729 -0.005015 0.007043 0.003355 0.004921 35O 1f-3 -0.005620 -0.013851 -0.027605 0.017840 0.014995 -0.002975 372 373 374 375 376 377 2.13712 2.13928 2.15291 2.16305 2.16683 2.19315 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.005915 -0.000370 0.007545 -0.006242 -0.003022 0.000906 0Cu 2s -0.006055 0.003839 -0.008161 0.005492 0.001781 -0.000965 0Cu 3s 0.070147 0.001287 0.088610 -0.075394 -0.038039 0.010670 0Cu 4s -0.020814 -0.050898 -0.033639 0.045238 0.028666 -0.004000 0Cu 5s 0.009062 0.420892 -0.267471 0.085861 -0.100673 -0.052901 0Cu 6s 0.164809 -0.385987 -0.354791 0.429792 -0.453569 0.135038 0Cu 1pz 0.005063 -0.023876 0.007954 -0.037805 0.016504 -0.040293 0Cu 1px -0.023266 0.002998 -0.033880 0.003328 -0.007766 -0.025029 0Cu 1py -0.002800 -0.019848 0.043324 0.000209 -0.004508 0.016420 0Cu 2pz -0.016969 0.088175 -0.031343 0.136223 -0.061381 0.151280 0Cu 2px 0.084313 -0.011748 0.123005 -0.011857 0.028734 0.093278 0Cu 2py 0.007337 0.072147 -0.160446 -0.001216 0.010611 -0.060924 0Cu 3pz 0.008208 -0.117088 0.066195 -0.143113 0.083533 -0.228780 0Cu 3px -0.101566 0.020647 -0.145678 0.016306 -0.038283 -0.134786 0Cu 3py 0.017975 -0.082477 0.217809 0.005361 0.043951 0.083986 0Cu 1dz2 -0.020470 -0.041906 -0.021870 -0.010251 -0.008316 0.013240 0Cu 1dxz -0.006502 -0.013348 0.006905 0.051605 -0.001995 -0.027297 0Cu 1dyz 0.000946 -0.024347 0.004316 0.010046 0.003132 -0.004093 0Cu 1dx2y2 0.023337 0.022590 0.025956 -0.004076 0.002384 -0.005033 0Cu 1dxy 0.001469 0.031289 -0.000860 -0.008858 0.004073 -0.005955 0Cu 2dz2 0.005926 -0.009085 0.012523 0.008289 -0.003648 -0.012020 0Cu 2dxz 0.003107 -0.009932 -0.008806 -0.022677 -0.002217 0.017000 0Cu 2dyz 0.001640 -0.018948 -0.003773 -0.005281 -0.004910 -0.001048 0Cu 2dx2y2 -0.007904 0.007881 -0.010590 -0.002893 0.010387 0.007374 0Cu 2dxy -0.003658 -0.014268 -0.004638 0.000577 -0.003075 -0.002218 0Cu 3dz2 0.020795 0.225578 0.046888 -0.011447 0.077269 -0.019864 0Cu 3dxz -0.011027 0.129189 0.036338 -0.077282 0.039913 0.066743 0Cu 3dyz -0.023231 0.227812 0.049376 0.029328 0.026139 0.018566 0Cu 3dx2y2 -0.015135 -0.159833 -0.057463 0.063540 -0.113806 -0.005840 0Cu 3dxy 0.028722 -0.034243 -0.002618 0.055386 0.013318 0.012124 0Cu 4pz 0.154879 -0.051219 -0.392490 -0.482977 0.202788 0.634382 0Cu 4px -0.201727 0.017127 -0.192446 -0.057042 0.044146 0.279390 0Cu 4py -0.175477 -0.178148 -0.062669 -0.110563 -0.375217 -0.192022 0Cu 4dz2 0.171520 0.464149 -0.161877 -0.939637 0.076948 0.001607 0Cu 4dxz 0.412252 0.457815 0.433125 0.389748 -0.087167 0.307774 0Cu 4dyz 0.000238 1.191293 -0.554730 -0.971219 -0.055554 0.578481 0Cu 4dx2y2 -0.371526 -0.521880 -0.115988 0.542320 0.102894 0.205698 0Cu 4dxy 0.047677 0.529895 -0.550893 -0.428966 0.492636 -0.087195 0Cu 1f0 0.003826 0.000699 -0.002022 -0.004435 0.003539 -0.000027 0Cu 1f+1 -0.001831 0.000074 0.000319 0.000220 0.000549 -0.001987 0Cu 1f-1 0.001805 0.002957 0.001560 0.003606 0.005324 -0.001753 0Cu 1f+2 -0.000368 0.000331 -0.005500 -0.005283 -0.000430 0.002865 0Cu 1f-2 0.001311 0.002219 0.000188 0.001075 0.006336 0.000210 0Cu 1f+3 -0.004565 0.000055 -0.000110 0.003174 -0.004030 -0.001532 0Cu 1f-3 -0.000282 -0.000307 0.000222 -0.000321 0.002061 0.000359 1Cu 1s 0.005558 -0.000974 -0.007784 0.005672 -0.003377 -0.000943 1Cu 2s -0.006765 -0.002281 0.008320 -0.005113 0.002129 0.000912 1Cu 3s 0.064165 -0.016931 -0.091587 0.068287 -0.042276 -0.011265 1Cu 4s -0.002729 0.052877 0.035675 -0.040627 0.030772 0.005278 1Cu 5s -0.115686 -0.402614 0.255036 -0.105358 -0.089208 0.038071 1Cu 6s 0.303890 0.338972 0.337223 -0.494546 -0.416551 -0.146278 1Cu 1pz -0.012214 -0.021027 0.007365 -0.039994 -0.013312 -0.039174 1Cu 1px 0.022544 -0.003720 -0.033182 0.004501 0.008316 -0.024407 1Cu 1py -0.002484 -0.020047 0.042669 -0.000915 0.003496 0.015683 1Cu 2pz 0.043317 0.077919 -0.029203 0.144364 0.050051 0.147077 1Cu 2px -0.082016 0.012586 0.120449 -0.016142 -0.030705 0.091022 1Cu 2py 0.011626 0.072058 -0.157915 0.003455 -0.006800 -0.058538 1Cu 3pz -0.042284 -0.105633 0.063771 -0.154249 -0.073788 -0.222788 1Cu 3px 0.101460 -0.008455 -0.142432 0.021430 0.039957 -0.132298 1Cu 3py -0.037173 -0.074806 0.213523 -0.005625 -0.049657 0.083883 1Cu 1dz2 -0.009586 0.046185 0.021582 0.009144 -0.008674 -0.011878 1Cu 1dxz -0.003916 0.016192 -0.006585 -0.051563 0.003583 0.026342 1Cu 1dyz 0.006802 0.023504 -0.004689 -0.009745 0.004446 0.003107 1Cu 1dx2y2 0.011991 -0.026943 -0.025983 0.003741 0.005037 0.005216 1Cu 1dxy -0.009952 -0.030327 0.001284 0.010360 0.004022 0.005228 1Cu 2dz2 0.006190 0.008110 -0.012989 -0.008854 -0.001925 0.011355 1Cu 2dxz 0.006753 0.008723 0.008530 0.021898 -0.005337 -0.016643 1Cu 2dyz 0.001617 0.018581 0.003122 0.005316 -0.003658 -0.001220 1Cu 2dx2y2 -0.010079 -0.005584 0.011217 0.004356 0.009960 -0.007431 1Cu 2dxy -0.000942 0.015024 0.004643 -0.000361 -0.002767 0.001845 1Cu 3dz2 -0.021977 -0.231797 -0.040859 0.021118 0.068712 0.022185 1Cu 3dxz -0.048976 -0.126904 -0.036139 0.084581 0.036400 -0.063986 1Cu 3dyz -0.041370 -0.220815 -0.041121 -0.031357 0.015739 0.010462 1Cu 3dx2y2 0.050324 0.156302 0.053130 -0.076156 -0.119936 0.006778 1Cu 3dxy 0.060832 0.021754 0.001541 -0.063488 0.011357 -0.001951 1Cu 4pz -0.182057 -0.014113 -0.401803 -0.503978 -0.130148 0.650255 1Cu 4px 0.188977 -0.036890 -0.194229 -0.058504 -0.030652 0.287970 1Cu 4py 0.105134 -0.221041 -0.074155 -0.103821 0.399773 -0.209186 1Cu 4dz2 0.074133 -0.505052 0.155724 0.935083 -0.040043 -0.025036 1Cu 4dxz 0.220364 -0.524423 -0.444086 -0.409003 -0.021090 -0.300266 1Cu 4dyz -0.213348 -1.155004 0.542363 0.961630 -0.222772 -0.619196 1Cu 4dx2y2 -0.172483 0.587112 0.128301 -0.512066 0.140758 -0.199703 1Cu 4dxy -0.051407 -0.541899 0.556020 0.467660 0.396057 0.087144 1Cu 1f0 -0.003376 0.001675 -0.002078 -0.004739 -0.002915 0.000313 1Cu 1f+1 0.001642 -0.000312 0.000341 0.000173 -0.000536 -0.002151 1Cu 1f-1 -0.000435 0.003502 0.001535 0.003107 -0.005770 -0.001115 1Cu 1f+2 0.000286 -0.000045 -0.005486 -0.005185 0.001283 0.003113 1Cu 1f-2 -0.000883 0.002583 -0.000012 0.000599 -0.006257 0.000041 1Cu 1f+3 0.004471 -0.001109 0.000015 0.003481 0.003584 -0.001589 1Cu 1f-3 0.000415 -0.000419 0.000254 -0.000516 -0.002082 0.000767 2C 1s -0.000922 0.003772 -0.004618 0.002822 0.000941 0.000787 2C 2s -0.000848 0.013773 -0.020057 0.009646 0.005326 0.015035 2C 3s 0.078200 -0.134850 0.271105 -0.102258 -0.112199 -0.248229 2C 4s -0.417805 0.316875 -0.849070 0.293295 0.527634 1.039300 2C 5s -0.828723 -0.754193 1.036313 -0.763725 -0.889246 -2.611190 2C 1pz 0.097287 0.006553 0.034868 -0.136210 -0.070053 0.026604 2C 1px 0.055402 -0.215295 -0.052985 0.033649 0.063395 0.004371 2C 1py -0.092850 -0.064926 0.055782 0.055666 0.086536 -0.003612 2C 2pz -0.354745 0.071701 -0.453856 0.360404 0.393154 0.650843 2C 2px -0.136052 0.471857 0.094800 -0.112641 -0.050646 0.066180 2C 2py 0.186985 0.205341 -0.322075 -0.053476 -0.010912 0.559666 2C 3pz -0.221643 -0.206971 0.185320 -0.302840 -0.196854 -0.686357 2C 3px -0.052117 -0.062858 -0.082997 -0.042115 -0.008302 -0.163440 2C 3py -0.265016 -0.175046 0.143093 -0.092091 0.020338 -0.190795 2C 1dz2 0.027993 0.010576 -0.009195 0.007746 -0.024315 0.000350 2C 1dxz 0.038549 0.027255 -0.042995 0.017112 0.039758 0.011680 2C 1dyz -0.016794 0.017976 -0.006911 0.012716 0.005256 0.007011 2C 1dx2y2 -0.004583 -0.002720 0.003823 -0.012353 -0.003589 -0.018539 2C 1dxy -0.007202 0.017445 -0.043199 0.025219 0.046372 0.001905 2C 2dz2 -0.295138 -0.058325 -0.061572 0.171087 0.237793 0.113407 2C 2dxz -0.244442 0.131590 0.186582 -0.008402 -0.078633 0.015399 2C 2dyz 0.095410 -0.091329 -0.191681 -0.061316 0.077339 0.189625 2C 2dx2y2 0.007997 -0.076632 -0.012806 0.055474 0.090861 -0.071574 2C 2dxy 0.023938 0.188025 0.166758 -0.238282 -0.356522 0.015772 2C 1f0 0.012305 -0.011952 0.027452 -0.012938 -0.015975 -0.007312 2C 1f+1 -0.004661 0.013643 -0.038276 0.013008 0.021376 0.027588 2C 1f-1 0.004291 0.011138 -0.000547 0.006340 -0.001455 0.018837 2C 1f+2 0.033961 0.003691 0.012004 0.017150 -0.012852 0.007558 2C 1f-2 -0.009659 -0.050389 0.044271 -0.005493 0.008184 -0.088763 2C 1f+3 0.033924 0.021992 -0.046459 0.029402 0.036284 0.116551 2C 1f-3 -0.053001 -0.024459 0.035425 -0.040119 -0.020600 -0.113946 3C 1s -0.002022 0.000414 0.005085 0.001192 0.000910 0.003460 3C 2s -0.004812 0.002125 0.020899 0.003525 0.005718 0.018988 3C 3s 0.122056 -0.034041 -0.226827 0.002032 -0.133090 -0.310718 3C 4s -0.546613 0.100627 0.636990 -0.049147 0.642048 1.241573 3C 5s -1.067015 -0.333940 -1.362337 -0.298052 -0.446642 -1.880966 3C 1pz -0.077107 0.030987 0.017710 0.003565 0.008680 -0.059798 3C 1px -0.030277 -0.057791 -0.067576 0.063302 0.068711 0.004242 3C 1py -0.119674 -0.021134 0.077780 0.042544 0.034686 0.015544 3C 2pz 0.082948 -0.135218 0.169910 0.020495 0.177288 0.515782 3C 2px 0.079132 0.288309 0.279022 -0.179132 -0.099374 0.287778 3C 2py 0.443623 0.042932 -0.387978 -0.124117 -0.411388 -0.713941 3C 3pz -0.285845 0.031693 -0.099619 -0.128798 0.039263 -0.233225 3C 3px -0.150474 -0.191291 -0.135823 0.082643 0.047905 -0.084325 3C 3py 0.269342 -0.018768 0.418161 0.190689 0.061732 0.435593 3C 1dz2 -0.001531 0.014367 0.012739 -0.039046 0.016027 -0.018750 3C 1dxz -0.010652 -0.026677 -0.008858 0.025917 -0.022451 -0.009519 3C 1dyz 0.016353 -0.002867 -0.029922 0.013047 -0.030210 -0.020226 3C 1dx2y2 -0.056415 -0.014654 -0.045866 0.009599 -0.018504 -0.013431 3C 1dxy 0.014143 -0.003594 0.002212 -0.025432 0.036916 -0.001982 3C 2dz2 0.070816 -0.059912 -0.120886 0.137088 -0.110768 -0.025212 3C 2dxz 0.052029 0.087073 0.177650 -0.187394 0.104948 0.061423 3C 2dyz -0.063564 0.039296 0.079260 -0.011250 -0.011110 -0.165375 3C 2dx2y2 0.427049 0.117859 0.057587 -0.162982 -0.099718 -0.119986 3C 2dxy -0.029145 -0.114444 -0.094675 0.148123 -0.079431 -0.127534 3C 1f0 -0.027915 -0.019278 -0.033258 0.003676 -0.002632 -0.026589 3C 1f+1 -0.047459 0.019611 -0.084001 -0.026653 -0.015486 -0.081862 3C 1f-1 0.015735 0.005077 -0.027844 -0.013547 -0.035555 -0.055910 3C 1f+2 0.003494 0.009999 0.028461 0.012653 0.000005 0.059849 3C 1f-2 0.021192 -0.025542 -0.000849 -0.005970 -0.003128 -0.040637 3C 1f+3 -0.025003 -0.029658 -0.037797 0.009701 -0.005093 -0.018533 3C 1f-3 -0.009634 -0.004976 -0.036870 0.004302 -0.032161 -0.047553 4C 1s 0.002836 -0.003486 0.016192 0.003892 -0.006047 -0.017759 4C 2s 0.007748 -0.013451 0.056637 0.011188 -0.020335 -0.060688 4C 3s 0.079547 -0.199604 -0.596767 -0.538158 0.111700 0.457480 4C 4s -0.797080 1.970036 1.082089 2.961153 0.123896 -0.260526 4C 5s 0.119245 1.316616 -1.245693 1.374738 0.990142 2.471573 4C 1pz -0.024871 -0.020747 0.001836 -0.082499 -0.092642 -0.110467 4C 1px 0.027275 0.026947 -0.136461 -0.031999 0.203435 -0.005654 4C 1py -0.011888 -0.027880 -0.060400 -0.047954 -0.014187 -0.068523 4C 2pz -0.534845 0.935811 -0.471826 0.930607 0.555347 1.049027 4C 2px -0.098702 -0.800442 0.838509 0.563202 -0.277768 -0.294394 4C 2py -0.174269 0.325215 0.013618 0.634807 0.285383 0.533125 4C 3pz -0.880214 0.438137 0.007179 0.051572 -0.172794 -0.570676 4C 3px -0.129711 -0.998209 0.190277 0.622234 0.411713 -0.314882 4C 3py -0.407420 -0.105537 -0.197134 0.012299 -0.089236 -0.891482 4C 1dz2 -0.001479 0.003714 -0.031382 0.012378 0.030878 0.000407 4C 1dxz -0.000421 0.042375 -0.013928 0.003878 -0.029904 0.016022 4C 1dyz 0.004567 0.016015 -0.015887 0.023324 0.015818 0.002031 4C 1dx2y2 -0.012469 -0.016169 0.021943 -0.012584 0.005438 -0.023929 4C 1dxy -0.018767 0.032094 0.014454 -0.000574 -0.046902 -0.003126 4C 2dz2 -0.226994 -0.167135 -0.056787 0.279548 0.349735 -0.283299 4C 2dxz -0.049129 -0.039813 0.676277 -0.312521 -0.661936 -0.430595 4C 2dyz 0.160747 0.189315 0.171557 -0.068767 -0.269304 -0.329243 4C 2dx2y2 -0.445307 0.399852 0.132877 0.379917 0.092435 0.312154 4C 2dxy -0.173014 -0.083496 0.315889 0.284886 -0.039339 -0.072104 4C 1f0 0.023624 -0.009617 0.009327 -0.020097 -0.013384 -0.012885 4C 1f+1 0.004856 -0.019431 -0.013837 -0.009327 0.020545 -0.010891 4C 1f-1 -0.014340 -0.012344 -0.008092 -0.033178 -0.027755 -0.031972 4C 1f+2 0.017642 0.049191 -0.014954 0.027688 -0.004729 0.021723 4C 1f-2 0.016688 -0.000337 -0.023419 -0.019258 0.022305 -0.016802 4C 1f+3 -0.007449 0.033306 -0.012498 0.011799 -0.001014 0.005445 4C 1f-3 -0.000151 0.006407 -0.003577 -0.040036 -0.023586 0.000234 5C 1s 0.004506 -0.002088 -0.004377 0.001669 -0.011141 -0.024359 5C 2s 0.013441 -0.006899 -0.017734 0.004869 -0.037047 -0.083745 5C 3s 0.069730 0.250193 -0.183281 -0.569607 0.328063 0.401337 5C 4s -1.033680 -1.289511 2.068846 3.500750 -0.479600 1.401815 5C 5s -0.177792 -0.110324 1.972793 1.300207 0.997844 2.832198 5C 1pz 0.026632 -0.017252 -0.069306 -0.107445 0.083980 0.076955 5C 1px -0.141674 0.016304 -0.067252 0.084029 -0.233866 -0.088905 5C 1py -0.001481 -0.019386 0.039206 0.040826 -0.031611 0.003067 5C 2pz -0.456149 -0.480447 0.770722 1.044459 0.020776 0.404601 5C 2px 0.575940 1.120393 0.177285 -0.733686 0.504002 1.018013 5C 2py 0.774379 0.580404 -0.906111 -0.960457 -0.329125 -1.170420 5C 3pz -0.542353 -0.197348 -0.001230 0.249412 0.174063 0.019745 5C 3px -0.489694 0.537919 -0.415696 -0.253388 -0.045382 -0.017312 5C 3py 1.272970 0.384424 -0.276827 -0.165088 -0.340282 0.301041 5C 1dz2 0.011189 0.005031 0.000891 -0.005203 -0.007074 0.011904 5C 1dxz 0.017113 -0.021408 0.017365 0.000651 0.011633 0.026643 5C 1dyz 0.008300 -0.009476 -0.014625 -0.003908 0.016644 0.003162 5C 1dx2y2 0.009493 -0.019462 -0.028787 -0.018307 0.012387 -0.034425 5C 1dxy -0.013941 0.016926 -0.031761 0.002531 -0.055400 -0.025337 5C 2dz2 0.337436 0.012787 -0.150897 -0.106336 -0.186147 -0.252733 5C 2dxz 0.521853 0.298562 -0.286545 -0.386869 -0.116339 -0.299237 5C 2dyz 0.110741 0.291497 -0.002352 -0.514888 0.228909 0.220278 5C 2dx2y2 0.225438 0.253502 0.405771 0.016183 0.271633 0.782528 5C 2dxy -0.490531 -0.566798 -0.158061 0.739880 -0.044731 0.195996 5C 1f0 0.014914 0.024074 0.002807 0.000716 -0.018319 -0.007875 5C 1f+1 0.009235 -0.009953 -0.010886 -0.010600 0.020695 -0.033261 5C 1f-1 0.032115 0.016563 0.014296 0.038082 -0.026008 -0.015264 5C 1f+2 -0.012865 -0.021144 0.010087 0.021593 -0.001449 0.016722 5C 1f-2 0.017995 -0.034281 0.041304 0.044064 0.027691 0.026146 5C 1f+3 -0.001858 -0.003404 -0.040113 -0.008601 -0.017727 -0.034910 5C 1f-3 -0.012470 -0.009042 0.005103 0.040335 -0.024903 0.016663 6C 1s 0.005209 0.001183 0.003817 -0.003115 -0.010858 0.023449 6C 2s 0.015895 0.004286 0.015823 -0.009676 -0.036253 0.080724 6C 3s -0.001521 -0.270886 0.200146 0.599309 0.249371 -0.361573 6C 4s -0.698211 1.536882 -2.086769 -3.480695 0.004324 -1.504174 6C 5s -0.183914 0.118491 -1.960901 -1.125315 1.158223 -2.950885 6C 1pz -0.026174 -0.015153 -0.073641 -0.111582 -0.071555 0.063035 6C 1px 0.122762 -0.012065 -0.058598 0.111719 0.231369 -0.095050 6C 1py -0.012418 -0.016176 0.043253 0.042523 0.027885 0.015010 6C 2pz 0.321600 -0.543120 0.767277 1.007880 -0.169192 0.446500 6C 2px -0.218309 1.155096 0.153700 -0.804674 -0.411957 1.047066 6C 2py -0.589916 0.734612 -0.886715 -0.887649 0.467938 -1.211315 6C 3pz 0.518204 -0.317267 -0.015233 0.214671 -0.228924 -0.009423 6C 3px 0.534253 0.400959 -0.408537 -0.244997 0.119376 -0.027299 6C 3py -1.169023 0.680388 -0.246583 -0.095040 0.411327 0.333141 6C 1dz2 0.011816 -0.009490 -0.001664 0.004654 -0.009114 -0.012765 6C 1dxz 0.018098 0.016471 -0.016139 0.001155 0.013921 -0.025281 6C 1dyz 0.009030 0.007934 0.015432 0.004922 0.017513 -0.000870 6C 1dx2y2 0.012657 0.015458 0.029079 0.019950 0.011311 0.033603 6C 1dxy -0.014364 -0.012188 0.029577 -0.009121 -0.057034 0.025785 6C 2dz2 0.328644 -0.107398 0.137171 0.075166 -0.204340 0.269600 6C 2dxz 0.418546 -0.400298 0.268499 0.352587 -0.174116 0.308058 6C 2dyz 0.022408 -0.304338 0.025375 0.543478 0.172688 -0.223690 6C 2dx2y2 0.127265 -0.294935 -0.388040 0.031028 0.289721 -0.781463 6C 2dxy -0.293515 0.645472 0.143558 -0.752553 0.038448 -0.163749 6C 1f0 -0.010416 0.026899 0.004494 0.003017 0.019296 -0.005978 6C 1f+1 -0.009291 -0.005898 -0.012070 -0.013519 -0.020767 -0.032847 6C 1f-1 -0.025462 0.025631 0.015718 0.038983 0.021228 -0.011102 6C 1f+2 0.006568 -0.023436 0.010086 0.020540 -0.001460 0.018133 6C 1f-2 -0.023398 -0.028059 0.041165 0.040374 -0.034880 0.027871 6C 1f+3 0.001697 -0.003790 -0.039359 -0.005846 0.018493 -0.037892 6C 1f-3 0.009694 -0.012486 0.006076 0.042905 0.020322 0.015115 7C 1s 0.003620 0.003238 -0.016361 -0.005193 -0.004424 0.017902 7C 2s 0.010859 0.012999 -0.057315 -0.015468 -0.015073 0.061206 7C 3s 0.165020 0.164989 0.599062 0.551220 0.024114 -0.479795 7C 4s -1.507651 -1.729641 -1.061280 -2.865078 0.448314 0.357727 7C 5s -0.280800 -1.368682 1.318758 -1.241306 1.065640 -2.278952 7C 1pz 0.012534 -0.036151 0.006705 -0.068001 0.101674 -0.103476 7C 1px -0.000571 0.041480 -0.146704 -0.064452 -0.198061 0.015522 7C 1py 0.007561 -0.026583 -0.059744 -0.051416 0.025219 -0.050176 7C 2pz 0.792550 0.828107 -0.521135 0.816114 -0.608179 1.011456 7C 2px -0.092348 -0.869185 0.872087 0.620223 0.164412 -0.398823 7C 2py 0.281642 0.260766 -0.000746 0.594421 -0.357864 0.453863 7C 3pz 0.970964 0.167203 -0.007050 0.034884 0.189988 -0.545705 7C 3px -0.071917 -1.011012 0.162694 0.560200 -0.517237 -0.284746 7C 3py 0.385381 -0.221496 -0.202632 -0.005492 0.107763 -0.855275 7C 1dz2 -0.004934 -0.004489 0.033771 -0.007696 0.031747 -0.002177 7C 1dxz -0.008204 -0.041012 0.013664 -0.008428 -0.031114 -0.015203 7C 1dyz -0.001108 -0.016131 0.017263 -0.022379 0.018078 -0.000911 7C 1dx2y2 -0.008409 0.019174 -0.021818 0.013078 0.006330 0.023406 7C 1dxy -0.021279 -0.025743 -0.015736 -0.005691 -0.048129 0.006050 7C 2dz2 -0.162220 0.217125 0.081589 -0.257601 0.399559 0.257157 7C 2dxz -0.052717 0.115211 -0.700387 0.222813 -0.643809 0.480537 7C 2dyz 0.097272 -0.225959 -0.186757 0.044923 -0.284945 0.331826 7C 2dx2y2 -0.550308 -0.271140 -0.111920 -0.339324 0.129315 -0.283751 7C 2dxy -0.198523 0.148089 -0.330214 -0.299762 0.019598 0.110664 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33O 2s -0.002843 0.007453 -0.000780 0.011191 0.005232 -0.001496 33O 3s 0.004482 -0.064881 0.055735 -0.057957 0.052543 -0.036470 33O 4s -0.057368 0.171567 -0.396613 -0.021895 -0.562168 0.312682 33O 5s 1.631903 1.526153 -0.529469 2.069128 -0.165874 0.739863 33O 1pz 0.069973 0.063021 0.049924 -0.017199 0.052842 0.017908 33O 1px -0.043328 -0.012695 0.060736 -0.072373 0.034538 -0.012197 33O 1py 0.021089 -0.003767 -0.023358 -0.028972 -0.041784 -0.017241 33O 2pz 0.101960 0.161347 -0.184597 0.176758 -0.254536 0.145076 33O 2px -0.056077 -0.152829 0.141965 -0.106672 0.242487 -0.139565 33O 2py 0.005786 0.053711 -0.000199 0.056282 -0.013177 0.046843 33O 3pz 0.220356 1.257448 -0.383276 -0.237714 0.336576 0.738221 33O 3px -0.889736 -0.977210 0.447300 -0.738968 0.187787 -0.556127 33O 3py 0.204766 -0.009099 -0.046301 -0.056040 -0.044013 0.274352 33O 1dz2 -0.000109 -0.000014 -0.001950 0.002943 0.000207 0.000770 33O 1dxz 0.002812 -0.003740 -0.002212 0.001956 -0.008233 -0.000725 33O 1dyz -0.001322 0.000024 -0.000437 0.005777 -0.004802 0.002169 33O 1dx2y2 0.005914 0.000974 0.001535 0.001209 0.003082 -0.001808 33O 1dxy -0.001266 0.002149 -0.000422 -0.001614 0.001954 0.000450 33O 2dz2 0.032688 0.124962 0.053499 -0.146632 0.242016 0.051350 33O 2dxz -0.069379 -0.337761 0.163436 -0.028068 -0.117230 -0.267172 33O 2dyz 0.109764 -0.146474 0.092585 0.154011 -0.068753 -0.033116 33O 2dx2y2 0.350486 0.157486 -0.068702 0.229768 -0.062049 0.027103 33O 2dxy -0.131799 0.123070 0.062722 -0.082130 0.170209 -0.080260 33O 1f0 -0.002822 -0.005108 -0.004736 -0.001664 0.001558 0.000844 33O 1f+1 -0.006014 -0.005121 0.001410 -0.006477 0.009924 0.001137 33O 1f-1 -0.000102 0.001429 -0.005766 0.001256 -0.008682 0.004701 33O 1f+2 0.004532 0.009465 -0.001089 0.003796 -0.006843 0.001842 33O 1f-2 0.001467 -0.001760 0.003295 -0.002050 0.008051 0.000296 33O 1f+3 -0.001409 0.002842 -0.004020 0.001095 -0.004096 0.003930 33O 1f-3 0.001916 -0.000009 -0.000001 0.001926 -0.000686 0.003042 34O 1s 0.000722 -0.001014 0.003721 0.004283 0.005556 -0.001704 34O 2s 0.000454 -0.001459 0.011425 0.009631 0.012744 -0.003634 34O 3s 0.035221 -0.033757 -0.074188 0.009413 0.012294 -0.036169 34O 4s -0.344793 0.325108 0.123286 -0.474808 -0.468887 0.296317 34O 5s 1.133918 0.114548 1.728310 1.572333 0.047798 2.033716 34O 1pz 0.023516 0.040366 -0.009118 -0.016738 -0.002554 -0.013147 34O 1px 0.074059 0.005282 0.049491 0.057019 0.007326 0.062442 34O 1py -0.023395 0.053191 0.072908 -0.020117 0.028350 0.001693 34O 2pz 0.006099 -0.077404 0.014156 0.069973 0.024390 0.030298 34O 2px -0.117749 0.150210 0.209159 -0.102814 -0.222278 0.300529 34O 2py -0.027010 -0.025075 -0.133854 -0.033256 0.039269 -0.128720 34O 3pz 0.008794 0.017952 -0.113573 -0.284865 -0.263989 -0.020385 34O 3px 0.533029 0.457270 0.572441 0.460536 -0.008126 1.554697 34O 3py 0.290948 -0.225865 0.329018 -0.096211 -0.000889 -0.432526 34O 1dz2 -0.004380 -0.000625 -0.000843 -0.000395 -0.000129 -0.000265 34O 1dxz -0.000036 -0.001535 0.001745 -0.000562 0.000759 0.001417 34O 1dyz 0.000017 -0.000034 -0.003821 -0.001848 -0.002832 -0.001479 34O 1dx2y2 0.001527 -0.002955 -0.002550 0.003446 0.004067 -0.001263 34O 1dxy 0.004231 -0.001399 -0.003682 -0.004566 -0.002988 -0.001354 34O 2dz2 -0.273498 -0.015719 -0.078704 -0.127577 0.031206 -0.196289 34O 2dxz 0.129744 -0.053478 -0.022254 -0.147168 -0.058117 0.025783 34O 2dyz -0.104981 0.089539 -0.027968 -0.081856 -0.126136 0.075955 34O 2dx2y2 0.115596 0.093253 0.165854 0.059057 0.032941 0.369715 34O 2dxy 0.069024 -0.041861 0.050075 -0.187146 -0.060582 -0.173789 34O 1f0 0.001161 0.002040 -0.000090 -0.000311 0.001475 -0.000039 34O 1f+1 0.008182 -0.004349 -0.006236 0.003665 0.009766 -0.005123 34O 1f-1 -0.002207 0.001442 0.004103 0.001571 -0.004312 0.001103 34O 1f+2 -0.000724 -0.001702 -0.000482 0.001489 0.003262 -0.002760 34O 1f-2 0.002121 0.001187 -0.003046 0.001043 0.004342 -0.007089 34O 1f+3 0.001937 -0.000167 0.000173 -0.001918 0.000859 -0.000224 34O 1f-3 0.000277 -0.006268 0.005284 0.000479 -0.012243 0.004776 35O 1s -0.000861 0.004695 -0.003904 0.003864 -0.001646 -0.000201 35O 2s -0.001833 0.013018 -0.007859 0.011512 -0.001518 -0.000844 35O 3s -0.006292 -0.035045 -0.044111 -0.068941 -0.053076 0.003398 35O 4s 0.036011 -0.237016 0.530530 -0.010334 0.501273 0.027707 35O 5s 1.171316 1.229716 0.191068 2.000123 -1.114526 0.044803 35O 1pz -0.007872 -0.108459 -0.004708 0.036906 -0.065256 0.002736 35O 1px 0.063902 0.038437 -0.057708 0.056017 -0.064971 0.019477 35O 1py 0.042197 0.001731 0.015040 -0.043472 0.017952 -0.024544 35O 2pz 0.057629 0.108466 -0.001461 0.077964 0.010105 0.029308 35O 2px 0.107198 0.003927 0.343770 0.179457 0.170209 -0.034488 35O 2py 0.052520 0.040116 0.103526 0.186223 0.034770 0.027994 35O 3pz -0.524660 -0.727510 -0.303079 -0.237362 -0.180172 0.293620 35O 3px 0.289586 -0.066426 0.192508 1.266333 -0.575557 0.010003 35O 3py 0.215563 -0.284897 0.085423 0.320639 -0.195483 0.206939 35O 1dz2 0.004955 0.004405 0.004417 0.003686 0.003483 -0.002221 35O 1dxz -0.000585 0.005631 -0.004737 0.001411 0.000688 0.000942 35O 1dyz 0.000116 0.007567 -0.003820 0.005473 0.001296 0.002059 35O 1dx2y2 -0.001655 -0.005586 -0.002962 -0.003836 -0.006147 0.000052 35O 1dxy 0.002133 0.001276 -0.004528 0.001982 -0.005181 0.001322 35O 2dz2 0.061362 -0.001642 0.063212 0.004041 -0.051009 -0.113856 35O 2dxz -0.163041 -0.086586 -0.195837 -0.019308 -0.175678 0.146061 35O 2dyz -0.061066 0.153332 -0.075766 0.085329 -0.104804 0.013848 35O 2dx2y2 0.023789 -0.051166 -0.116899 0.158016 -0.231023 0.013640 35O 2dxy 0.285638 0.067699 -0.013135 0.195805 -0.209992 0.040965 35O 1f0 -0.004803 -0.001620 -0.002632 -0.006576 -0.001707 0.001932 35O 1f+1 -0.003709 0.008980 -0.010043 -0.009569 0.002326 0.004716 35O 1f-1 -0.001814 0.002251 -0.006455 -0.004954 0.001417 0.004305 35O 1f+2 -0.000973 0.000424 0.001122 -0.001371 -0.000745 -0.002802 35O 1f-2 0.004671 0.004021 0.002237 0.009530 0.003451 0.001206 35O 1f+3 -0.000286 0.003299 -0.003637 -0.002359 0.003918 0.000487 35O 1f-3 -0.000023 -0.000837 -0.014700 -0.006418 -0.011501 0.002751 378 379 380 381 382 383 2.19426 2.20589 2.21299 2.22326 2.22654 2.23272 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000272 -0.007941 0.000199 -0.000889 -0.001477 -0.000641 0Cu 2s -0.000502 0.010127 -0.000440 0.004108 -0.002262 0.002030 0Cu 3s 0.002864 -0.090783 0.001976 -0.005280 -0.023821 -0.005360 0Cu 4s 0.002245 0.012814 0.003001 -0.041592 0.055784 -0.018571 0Cu 5s -0.032340 0.655816 0.001676 0.309355 -0.578237 0.168375 0Cu 6s -0.004650 -0.315398 0.019673 0.121394 0.021231 0.278084 0Cu 1pz -0.017899 0.001692 -0.024081 0.016484 -0.033098 -0.008417 0Cu 1px -0.004392 0.043149 -0.003278 -0.019565 -0.014768 -0.020338 0Cu 1py -0.007412 0.039217 -0.027084 -0.001858 0.015146 -0.004130 0Cu 2pz 0.065793 -0.005569 0.083145 -0.060938 0.121901 0.032502 0Cu 2px 0.015919 -0.160379 0.010119 0.071181 0.054322 0.075773 0Cu 2py 0.028513 -0.146661 0.100743 0.006834 -0.051464 0.014904 0Cu 3pz -0.083058 -0.000994 -0.056308 0.082685 -0.154659 -0.057921 0Cu 3px -0.017926 0.226605 0.004363 -0.088751 -0.066762 -0.109877 0Cu 3py -0.047049 0.215849 -0.136326 -0.008541 0.027853 -0.020732 0Cu 1dz2 0.009776 0.003187 -0.027986 -0.030706 0.016474 -0.020881 0Cu 1dxz 0.008910 -0.013598 0.039140 -0.036914 -0.032664 -0.003601 0Cu 1dyz -0.010559 -0.012045 0.020897 -0.003395 0.002090 -0.005347 0Cu 1dx2y2 0.010916 0.002132 0.023429 0.056789 -0.022250 0.016106 0Cu 1dxy -0.010191 0.023086 -0.019369 0.011892 -0.016539 0.020525 0Cu 2dz2 -0.004837 -0.011222 0.017361 -0.007364 -0.002375 -0.005285 0Cu 2dxz 0.000542 -0.010590 -0.018243 -0.011569 0.007416 0.001378 0Cu 2dyz -0.033485 0.003010 0.009945 -0.001179 -0.001873 -0.004116 0Cu 2dx2y2 -0.003823 0.020578 -0.007458 0.017145 -0.000642 0.004564 0Cu 2dxy -0.011008 -0.005774 0.005517 0.003263 0.006498 0.005645 0Cu 3dz2 0.062919 0.047587 -0.013624 0.203291 -0.089607 0.140565 0Cu 3dxz -0.049450 0.092606 -0.062612 0.243632 0.110330 0.009783 0Cu 3dyz 0.426765 0.039998 -0.219555 0.027867 -0.033660 0.074286 0Cu 3dx2y2 0.003615 -0.098943 -0.064808 -0.394568 0.102118 -0.106884 0Cu 3dxy 0.192443 -0.098120 0.042351 -0.084869 0.039244 -0.148334 0Cu 4pz -0.136525 0.005612 -0.281092 -0.095112 -0.342017 0.372716 0Cu 4px -0.043554 -0.242940 -0.054442 0.054672 -0.138115 0.212887 0Cu 4py -0.063973 -0.548450 -0.313268 -0.141313 0.196076 0.283824 0Cu 4dz2 -0.289477 -0.065356 0.002046 0.392093 -0.151151 0.087611 0Cu 4dxz 0.110429 -0.624634 0.243639 0.382046 0.058828 0.398629 0Cu 4dyz -0.602938 0.216393 0.172803 0.095392 0.014935 0.024187 0Cu 4dx2y2 -0.075986 0.454920 -0.008124 -0.743705 0.392275 -0.453467 0Cu 4dxy -0.108589 -0.179995 0.287695 -0.280657 0.373560 -0.298113 0Cu 1f0 -0.003563 0.001348 -0.001852 -0.000940 -0.001993 0.002012 0Cu 1f+1 0.003485 0.000025 0.000789 0.000352 -0.000971 0.001582 0Cu 1f-1 -0.005122 -0.000189 0.006650 0.000608 -0.003150 0.000639 0Cu 1f+2 -0.004078 0.001067 -0.007473 -0.000506 -0.002945 0.002115 0Cu 1f-2 0.007450 0.001058 -0.003217 -0.000720 -0.006914 0.002419 0Cu 1f+3 0.000171 -0.001460 0.003747 0.001773 0.001644 -0.000990 0Cu 1f-3 -0.005304 0.001272 0.001181 -0.000764 -0.000422 0.001317 1Cu 1s 0.000403 0.007893 0.000603 0.000487 -0.001514 0.000915 1Cu 2s -0.000376 -0.010014 -0.000900 -0.004339 -0.001730 -0.001498 1Cu 3s 0.004839 0.090310 0.006687 -0.000560 -0.023441 0.009972 1Cu 4s -0.002126 -0.013483 0.001747 0.051498 0.049000 0.006594 1Cu 5s -0.003332 -0.648550 -0.027135 -0.428119 -0.532959 -0.039144 1Cu 6s -0.012950 0.311269 0.027898 -0.137198 0.031894 -0.305771 1Cu 1pz 0.019162 0.001190 0.021215 0.024578 0.027618 -0.017550 1Cu 1px 0.006082 0.042830 0.004043 -0.018144 0.016456 -0.025076 1Cu 1py 0.006756 0.038210 0.030263 -0.003940 -0.012405 0.001096 1Cu 2pz -0.070663 -0.004002 -0.072502 -0.090362 -0.101471 0.065586 1Cu 2px -0.022108 -0.159306 -0.012961 0.065943 -0.060310 0.093071 1Cu 2py -0.026040 -0.142890 -0.112585 0.013819 0.041291 -0.003428 1Cu 3pz 0.091846 -0.000479 0.041658 0.116556 0.124977 -0.094798 1Cu 3px 0.026106 0.226030 -0.000129 -0.082610 0.072965 -0.130238 1Cu 3py 0.043231 0.210563 0.152848 -0.011601 -0.014310 -0.005312 1Cu 1dz2 0.011334 -0.001786 -0.026607 0.031915 0.015307 0.024977 1Cu 1dxz 0.005320 0.012055 0.036731 0.036833 -0.041782 -0.001882 1Cu 1dyz -0.012980 0.011115 0.021591 0.005251 0.000675 0.000144 1Cu 1dx2y2 0.014958 -0.003139 0.023757 -0.059533 -0.014776 -0.017069 1Cu 1dxy -0.008771 -0.021609 -0.021696 -0.011938 -0.014723 -0.019255 1Cu 2dz2 -0.006310 0.010421 0.017449 0.008316 -0.002938 0.001357 1Cu 2dxz 0.001017 0.011181 -0.017301 0.009998 0.004817 0.002319 1Cu 2dyz -0.032658 -0.003865 0.009938 0.001527 -0.001532 0.002335 1Cu 2dx2y2 -0.002637 -0.020092 -0.007968 -0.016795 0.001709 -0.002630 1Cu 2dxy -0.011018 0.005299 0.005321 -0.002591 0.005928 -0.007992 1Cu 3dz2 0.063904 -0.046736 -0.019136 -0.220482 -0.079200 -0.120986 1Cu 3dxz -0.032176 -0.088068 -0.057855 -0.229558 0.170566 -0.012284 1Cu 3dyz 0.427575 -0.026288 -0.224517 -0.047154 -0.029715 -0.019936 1Cu 3dx2y2 -0.022104 0.100192 -0.066542 0.402572 0.049198 0.100104 1Cu 3dxy 0.182192 0.094820 0.057401 0.081526 0.035005 0.160309 1Cu 4pz 0.095500 -0.005497 0.304912 0.001155 0.446232 0.265094 1Cu 4px 0.030496 -0.245619 0.048188 0.067793 0.156308 0.171776 1Cu 4py 0.079680 -0.560994 0.312212 -0.163180 -0.157764 0.336886 1Cu 4dz2 -0.241671 0.060663 0.044678 -0.428237 -0.079144 -0.060094 1Cu 4dxz 0.139179 0.621186 0.223983 -0.356781 0.082120 -0.474475 1Cu 4dyz -0.531427 -0.215094 0.172221 -0.048108 -0.011939 -0.137673 1Cu 4dx2y2 -0.110005 -0.447805 -0.046830 0.830421 0.257277 0.344379 1Cu 4dxy -0.108497 0.172502 0.314373 0.374772 0.337475 0.186004 1Cu 1f0 0.003432 0.001294 0.002028 -0.000403 0.002446 0.001408 1Cu 1f+1 -0.003326 0.000029 -0.000668 0.000300 0.001230 0.001501 1Cu 1f-1 0.005207 0.000138 -0.006494 0.000737 0.003430 0.000652 1Cu 1f+2 0.003754 0.000712 0.007456 0.000384 0.002933 0.000746 1Cu 1f-2 -0.007322 0.000786 0.003409 0.000277 0.007162 0.000580 1Cu 1f+3 -0.000053 -0.001274 -0.003926 0.001194 -0.001873 -0.000151 1Cu 1f-3 0.005192 0.001336 -0.000927 -0.000745 0.000559 0.001226 2C 1s 0.001799 -0.001613 -0.001959 -0.002781 -0.000594 0.003777 2C 2s 0.013270 -0.010431 -0.009476 -0.005663 -0.001008 -0.007007 2C 3s -0.127712 0.189016 0.102231 0.057523 -0.041722 0.076058 2C 4s 0.310783 -0.843111 -0.294982 -0.100578 0.350587 -0.356482 2C 5s -2.971033 1.531520 0.615714 -0.853303 0.821586 5.339266 2C 1pz -0.063138 0.033124 0.008931 0.020297 0.054233 -0.072645 2C 1px -0.052547 -0.064192 0.073903 0.002242 -0.050373 0.073104 2C 1py 0.126297 -0.001831 -0.022068 0.076203 -0.054945 -0.237303 2C 2pz 0.335381 -0.584427 -0.166935 0.026820 0.116375 -0.431624 2C 2px 0.194898 0.061434 -0.122462 0.033240 0.141882 -0.312043 2C 2py -0.263865 -0.315898 0.015233 -0.125945 0.330282 0.240471 2C 3pz -0.717893 0.402085 0.077581 -0.258771 0.213351 1.116505 2C 3px -0.101918 -0.013180 0.133403 0.155520 -0.040487 0.391327 2C 3py -0.442729 0.167385 0.125045 -0.062905 0.170080 0.703865 2C 1dz2 0.042578 -0.037050 -0.042317 -0.018225 -0.003777 -0.018829 2C 1dxz 0.031919 0.036706 0.043844 0.043043 -0.038625 -0.011604 2C 1dyz -0.016945 -0.012083 -0.010621 -0.034198 0.005566 0.049303 2C 1dx2y2 -0.009451 -0.015310 -0.017411 -0.022550 -0.006598 -0.017966 2C 1dxy 0.001862 0.029293 0.075236 0.062245 -0.004427 0.044956 2C 2dz2 0.045033 -0.080129 0.066560 0.081575 -0.027248 -0.087894 2C 2dxz 0.048953 -0.139777 -0.219177 -0.117504 0.179382 -0.157288 2C 2dyz -0.087724 -0.086518 0.111912 0.055599 0.059659 0.006686 2C 2dx2y2 0.087494 0.067553 0.124025 0.090076 -0.102145 0.039635 2C 2dxy -0.001980 -0.131667 -0.364381 -0.248933 0.199713 -0.126891 2C 1f0 -0.008881 -0.006248 -0.034532 -0.049057 -0.024420 0.003757 2C 1f+1 0.022319 -0.004270 0.026046 0.030295 0.022001 -0.011107 2C 1f-1 0.024714 -0.008747 -0.001467 0.027743 0.014939 0.005757 2C 1f+2 0.024978 0.026788 0.016883 0.032132 -0.000859 0.008405 2C 1f-2 -0.050888 0.063595 0.047291 -0.014431 -0.026350 0.110710 2C 1f+3 0.075178 -0.061344 -0.027878 0.006406 -0.010466 -0.168518 2C 1f-3 -0.082614 0.036873 0.023654 -0.032783 0.005949 0.141553 3C 1s -0.002071 -0.000508 0.001182 0.000903 -0.001425 0.002352 3C 2s -0.013975 0.008562 0.007832 -0.005705 0.006241 0.010866 3C 3s 0.151905 -0.159287 -0.089074 0.096446 -0.120816 -0.090687 3C 4s -0.427288 0.735951 0.285980 -0.429105 0.607915 0.119568 3C 5s 2.966990 -2.207780 -0.745729 3.056810 -2.870288 -1.430388 3C 1pz -0.160766 0.023832 -0.024248 -0.133737 0.009803 -0.019888 3C 1px 0.023505 -0.043601 0.095336 0.011729 0.137707 0.039480 3C 1py -0.092409 -0.046790 0.017980 -0.011864 -0.028768 0.011941 3C 2pz 0.323118 0.344650 0.095981 0.135575 0.241961 0.018903 3C 2px -0.120929 0.337819 -0.087008 -0.155575 -0.204180 -0.074385 3C 2py 0.438952 -0.439034 -0.196365 0.358844 -0.535826 -0.073480 3C 3pz 0.321903 -0.117072 -0.151341 0.241196 -0.415263 -0.250327 3C 3px 0.366367 -0.250887 -0.014079 0.460486 -0.033443 0.002924 3C 3py -0.692458 0.557870 0.163142 -0.644700 0.659424 0.320008 3C 1dz2 0.005821 -0.009426 -0.020611 -0.033002 -0.046090 -0.019435 3C 1dxz 0.011642 0.031917 0.022086 0.064503 0.050044 0.008113 3C 1dyz -0.006947 0.013402 0.027270 0.001163 0.032505 0.003380 3C 1dx2y2 0.057741 0.022078 0.015547 0.056752 0.026174 0.004213 3C 1dxy -0.002116 -0.027319 -0.047823 -0.027193 -0.015576 -0.004003 3C 2dz2 0.198358 0.051163 0.211159 0.258921 0.192679 0.060957 3C 2dxz -0.071405 -0.028329 -0.261533 -0.263767 -0.297466 -0.090665 3C 2dyz -0.152446 -0.162031 -0.121110 -0.101736 -0.242657 -0.020502 3C 2dx2y2 -0.009807 -0.164607 -0.200836 -0.079377 -0.323382 -0.053470 3C 2dxy 0.068512 -0.025102 0.138684 0.163822 0.139585 0.037935 3C 1f0 0.042973 -0.035412 -0.030853 0.060123 -0.007643 0.006424 3C 1f+1 0.106964 -0.121700 -0.038468 0.078526 -0.113237 -0.034229 3C 1f-1 0.023936 -0.033671 0.006089 0.022007 -0.052482 -0.018267 3C 1f+2 -0.025564 0.066078 0.038715 -0.031517 0.077341 0.035452 3C 1f-2 0.002237 -0.025167 -0.035705 0.026256 -0.028494 -0.001911 3C 1f+3 0.025402 -0.005378 -0.028009 0.080909 0.036941 -0.001736 3C 1f-3 0.032439 -0.023535 -0.006956 0.043377 -0.027911 -0.021639 4C 1s 0.010681 0.015089 0.000503 0.005025 -0.012218 -0.001094 4C 2s 0.035723 0.051786 0.000901 0.017435 -0.040803 -0.007730 4C 3s -0.560095 -0.111081 0.104423 0.010514 0.411874 -0.005982 4C 4s 1.658785 -1.736881 -0.588819 -1.031632 -0.756873 1.119739 4C 5s 2.380031 -2.211426 -1.224752 -0.003819 -0.033502 -2.654461 4C 1pz -0.177234 -0.039955 0.053960 -0.052298 0.143358 0.345443 4C 1px -0.188201 0.259077 0.025675 -0.151288 -0.244806 -0.050802 4C 1py -0.270553 0.043192 0.059677 -0.085797 0.014200 0.257673 4C 2pz 0.665695 -0.891108 -0.500317 -0.199470 -0.360979 -0.624606 4C 2px 0.876453 -0.880835 0.290688 0.202418 1.178290 -0.101768 4C 2py 0.978737 -0.768087 -0.212279 -0.017575 0.180019 -0.550814 4C 3pz -0.896680 0.204459 -0.436842 -0.469021 0.670270 2.583442 4C 3px -0.196277 0.526124 0.137553 -0.665203 -0.044232 -0.022757 4C 3py -0.720553 0.190096 -0.192115 -0.533177 0.369896 1.647720 4C 1dz2 -0.021969 -0.001780 0.013815 -0.017008 -0.004812 0.020642 4C 1dxz 0.001336 -0.041177 -0.018167 0.025087 0.036425 0.048523 4C 1dyz 0.022645 -0.003452 -0.014819 -0.021708 -0.013429 0.051332 4C 1dx2y2 0.003017 0.021272 -0.018613 0.019799 -0.016652 -0.049225 4C 1dxy 0.032275 -0.013409 0.013660 0.042148 0.021655 0.017586 4C 2dz2 0.089239 0.487481 0.168007 0.191709 -0.639098 -0.045607 4C 2dxz 0.287672 0.045093 -0.292181 -0.083291 0.488512 -0.251907 4C 2dyz 0.045771 0.211601 -0.116645 -0.146646 -0.117780 0.170631 4C 2dx2y2 0.219290 -0.551407 -0.299682 -0.199367 0.229281 -0.198305 4C 2dxy 0.309753 -0.350516 -0.010314 0.025014 0.292375 0.004007 4C 1f0 0.031322 -0.005116 -0.037646 0.005349 0.005076 -0.042927 4C 1f+1 0.004311 0.039754 0.029835 0.034722 -0.032412 -0.042468 4C 1f-1 -0.055635 0.010347 0.013530 -0.008885 0.019645 0.078391 4C 1f+2 0.065099 -0.021967 -0.004082 0.018121 -0.022321 -0.023261 4C 1f-2 -0.013162 0.044806 0.027515 -0.005094 -0.021103 0.026797 4C 1f+3 -0.017825 0.000984 0.008067 0.019235 0.019808 0.016209 4C 1f-3 0.008638 0.025978 0.001769 0.028517 0.009532 0.014048 5C 1s -0.010314 -0.014964 -0.001204 -0.001660 -0.011896 -0.003072 5C 2s -0.034260 -0.050201 -0.003569 -0.005746 -0.038447 -0.009803 5C 3s 0.546219 0.353942 -0.080853 0.037780 0.233640 -0.071771 5C 4s -1.662203 -0.102755 0.540823 0.288273 -0.055680 0.854640 5C 5s -2.416972 1.987807 1.231168 -1.618746 2.104834 0.985513 5C 1pz 0.221742 -0.096399 -0.156080 0.195718 -0.045396 -0.018556 5C 1px 0.114212 0.156298 0.293942 -0.071603 -0.186869 -0.131318 5C 1py -0.217565 0.125939 0.135806 -0.179859 0.104260 -0.027769 5C 2pz -0.776941 0.506761 0.599993 -0.446188 0.413443 0.192211 5C 2px -0.503916 -0.077018 -0.877238 -0.046860 0.474238 0.289410 5C 2py 0.932847 -0.809388 -0.616737 0.504238 -0.754253 -0.240648 5C 3pz 0.623555 -0.869169 -0.001243 1.040987 -0.747233 -0.198019 5C 3px 0.429181 0.141321 0.451943 0.073546 -0.489451 -0.614809 5C 3py -0.800861 0.782859 -0.097473 -1.481903 1.206720 0.453987 5C 1dz2 0.001089 0.015445 0.029632 -0.015437 -0.004504 0.014576 5C 1dxz 0.004494 0.005417 -0.036653 0.036618 0.034503 0.019425 5C 1dyz 0.030280 0.001026 -0.026373 0.012994 0.019368 0.003917 5C 1dx2y2 -0.015522 -0.016865 -0.027919 0.007620 0.028943 0.031423 5C 1dxy 0.005975 0.022851 0.037420 -0.040301 -0.003769 -0.013565 5C 2dz2 0.304813 -0.023910 0.029155 0.044611 -0.161944 -0.109464 5C 2dxz 0.223031 -0.284700 -0.181038 0.254337 -0.094759 0.021807 5C 2dyz -0.050262 0.090581 -0.350027 -0.240148 -0.043345 -0.112594 5C 2dx2y2 -0.004781 0.263360 -0.294671 -0.114236 0.042586 0.011175 5C 2dxy 0.343320 0.475136 0.848068 0.352278 0.774698 0.096585 5C 1f0 -0.034820 0.011514 0.029547 -0.042972 0.012226 -0.003832 5C 1f+1 -0.005797 -0.010137 -0.029082 0.019064 0.006508 0.000092 5C 1f-1 -0.058951 0.000662 0.025817 -0.028368 0.000244 -0.000151 5C 1f+2 -0.030221 0.040378 0.026633 -0.016709 0.029353 0.009000 5C 1f-2 -0.039851 0.000820 -0.015424 -0.001114 0.051603 0.027768 5C 1f+3 0.038132 -0.005387 0.015282 0.033143 0.013965 -0.009386 5C 1f-3 0.016975 0.029312 0.040588 0.029689 0.013926 0.011888 6C 1s -0.011872 0.014742 0.000137 -0.001237 -0.011130 0.005438 6C 2s -0.039564 0.049464 0.000943 -0.003557 -0.035597 0.017526 6C 3s 0.588283 -0.346114 -0.076093 0.012989 0.245646 0.034873 6C 4s -1.684208 0.095027 0.323817 -0.220085 -0.294959 -0.912862 6C 5s -2.289056 -2.019898 0.863916 1.998161 1.973102 -1.524422 6C 1pz -0.232016 -0.107490 0.138391 0.188834 0.036208 -0.033076 6C 1px -0.094366 0.175630 -0.295664 -0.044121 0.213436 -0.140110 6C 1py 0.221250 0.136094 -0.123563 -0.182287 -0.114799 -0.006272 6C 2pz 0.792230 0.545217 -0.497969 -0.489958 -0.365949 0.279674 6C 2px 0.374790 -0.148149 0.922579 -0.138144 -0.461540 0.404449 6C 2py -0.901016 -0.844457 0.480425 0.609566 0.700462 -0.404759 6C 3pz -0.628618 -0.878778 -0.093824 1.004198 0.726878 -0.148888 6C 3px -0.414279 0.154067 -0.499749 0.041449 0.586905 -0.552357 6C 3py 0.796589 0.791052 0.235200 -1.426997 -1.183726 0.358182 6C 1dz2 0.000146 -0.016993 0.026491 0.015315 -0.013582 -0.017438 6C 1dxz 0.008152 -0.003034 -0.037989 -0.031593 0.034787 -0.022994 6C 1dyz 0.031872 0.000615 -0.025739 -0.009636 0.027124 -0.004151 6C 1dx2y2 -0.015803 0.018171 -0.028316 -0.004572 0.032531 -0.031811 6C 1dxy 0.003098 -0.025046 0.036555 0.037853 -0.007358 0.012940 6C 2dz2 0.288177 0.020441 0.049998 -0.076664 -0.160499 0.162010 6C 2dxz 0.216180 0.298482 -0.145202 -0.257168 -0.066308 -0.006070 6C 2dyz -0.013776 -0.075922 -0.339477 0.204756 -0.034425 0.129331 6C 2dx2y2 0.046526 -0.239788 -0.340230 0.130797 -0.002586 -0.031546 6C 2dxy 0.321202 -0.517896 0.811865 -0.190405 0.822716 -0.265234 6C 1f0 0.036509 0.013196 -0.027387 -0.042067 -0.010596 -0.002190 6C 1f+1 0.006204 -0.010937 0.026928 0.019566 -0.010753 -0.001863 6C 1f-1 0.060273 0.002373 -0.023814 -0.026540 -0.000136 0.004841 6C 1f+2 0.029566 0.042100 -0.022507 -0.020843 -0.033019 0.017483 6C 1f-2 0.038361 -0.000679 0.020318 -0.008948 -0.053189 0.032496 6C 1f+3 -0.036522 -0.004396 -0.019147 0.028916 -0.020529 -0.004129 6C 1f-3 -0.016385 0.031205 -0.037229 0.024227 -0.010158 0.021201 7C 1s 0.009706 -0.014806 0.000457 -0.007057 -0.011390 0.003820 7C 2s 0.032431 -0.050774 0.000823 -0.023935 -0.037191 0.016651 7C 3s -0.523863 0.096060 0.132190 0.049940 0.402602 -0.110128 7C 4s 1.560596 1.782849 -0.814583 0.926197 -1.037877 -0.740358 7C 5s 2.519522 2.235628 -0.929549 -0.014390 0.604874 2.657470 7C 1pz 0.189368 -0.039386 -0.027742 -0.062260 -0.073108 0.332725 7C 1px 0.178455 0.260414 -0.008587 -0.131651 0.272631 -0.044003 7C 1py 0.275903 0.047227 -0.028294 -0.086636 0.058178 0.256594 7C 2pz -0.729729 -0.895133 0.449051 -0.142904 0.245711 -0.671067 7C 2px -0.786075 -0.880294 -0.327026 -0.005956 -1.240007 0.095818 7C 2py -0.991583 -0.777470 0.143125 -0.058769 -0.313560 -0.514465 7C 3pz 0.968236 0.178937 0.690940 -0.404876 -0.083745 2.196051 7C 3px 0.252945 0.516260 -0.065278 -0.652649 0.191213 -0.070389 7C 3py 0.804518 0.170659 0.369824 -0.491299 0.049981 1.387352 7C 1dz2 -0.022906 0.000708 0.012173 0.015571 -0.015881 -0.023781 7C 1dxz 0.002496 0.041308 -0.017541 -0.025990 0.032787 -0.042269 7C 1dyz 0.022502 0.004822 -0.017780 0.018039 -0.023843 -0.042778 7C 1dx2y2 0.002887 -0.020388 -0.014895 -0.021352 -0.007216 0.050516 7C 1dxy 0.031275 0.012781 0.015549 -0.041023 0.026942 -0.014493 7C 2dz2 0.083352 -0.488774 0.172569 -0.289437 -0.582232 0.184693 7C 2dxz 0.248672 -0.023183 -0.269196 0.166744 0.479971 0.133321 7C 2dyz 0.020590 -0.199509 -0.159577 0.132909 -0.164809 -0.129156 7C 2dx2y2 0.219193 0.559061 -0.285908 0.232292 0.219747 0.151633 7C 2dxy 0.298779 0.359022 -0.015452 0.027483 0.305354 -0.021744 7C 1f0 -0.029026 -0.008115 0.031706 0.004659 -0.011114 -0.044417 7C 1f+1 -0.006006 0.040740 -0.034473 0.035964 0.021637 -0.042219 7C 1f-1 0.057711 0.011034 -0.007452 -0.007538 -0.002286 0.071276 7C 1f+2 -0.067658 -0.022976 0.000692 0.021398 0.011584 -0.033350 7C 1f-2 0.013135 0.044974 -0.022881 -0.007453 0.027731 0.031243 7C 1f+3 0.017680 0.001112 -0.006784 0.015992 -0.019999 0.020090 7C 1f-3 -0.009896 0.025461 -0.002827 0.028555 -0.012270 0.011500 8C 1s -0.001910 0.000522 0.000851 -0.000684 -0.002161 -0.002652 8C 2s -0.012975 -0.008732 0.005443 0.007742 0.004148 -0.013669 8C 3s 0.133245 0.162089 -0.060326 -0.123226 -0.097868 0.132820 8C 4s -0.348652 -0.748373 0.192966 0.532910 0.559192 -0.295828 8C 5s 2.875171 2.247014 -0.325620 -3.238524 -2.791244 1.709945 8C 1pz 0.161300 0.025428 0.025372 -0.122377 -0.021649 -0.018599 8C 1px -0.023658 -0.041763 -0.093808 -0.014142 -0.149394 0.060341 8C 1py 0.090851 -0.045746 -0.018068 -0.007404 0.033366 0.015091 8C 2pz -0.348767 0.344359 -0.067479 0.076039 -0.224952 0.060733 8C 2px 0.101847 0.339665 0.106480 -0.113883 0.231154 -0.067257 8C 2py -0.393629 -0.450829 0.137749 0.429971 0.531074 -0.193182 8C 3pz -0.316260 -0.121172 0.101232 0.279355 0.405969 -0.293970 8C 3px -0.367321 -0.258053 -0.021177 0.431615 -0.010599 0.019084 8C 3py 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-0.553759 0.689189 35O 1pz 0.036282 -0.009042 -0.041295 0.004244 0.006014 0.003826 35O 1px 0.023676 0.004493 0.001733 -0.047404 0.022209 0.027310 35O 1py 0.049610 -0.033133 0.050701 -0.088393 0.039313 -0.017833 35O 2pz -0.092051 -0.079049 0.012689 -0.000098 -0.071738 0.027223 35O 2px -0.355524 -0.407045 0.110302 -0.019950 -0.334656 -0.071715 35O 2py -0.226257 -0.186021 -0.026656 0.074490 -0.214610 0.015703 35O 3pz 0.484098 -0.176969 -0.245022 -0.176281 0.175372 -0.050497 35O 3px -0.515592 -0.946713 -0.029530 -0.669718 -0.309050 0.362473 35O 3py 0.052432 -0.473860 0.248351 -0.691231 -0.012619 -0.065098 35O 1dz2 -0.008154 -0.001731 0.002165 0.000787 -0.003905 -0.001876 35O 1dxz -0.002368 0.002257 -0.001693 0.000458 0.004701 0.003682 35O 1dyz -0.003113 0.002726 -0.006051 0.001093 -0.002442 0.002473 35O 1dx2y2 0.007416 0.002760 0.003327 -0.006645 0.007064 0.000272 35O 1dxy 0.004428 0.003124 -0.001459 -0.006574 0.004225 0.001091 35O 2dz2 -0.129748 0.174534 -0.019158 0.186184 0.083326 -0.129587 35O 2dxz 0.089407 -0.034198 -0.182933 0.090572 0.047520 0.111006 35O 2dyz 0.040096 0.128531 -0.138077 0.061743 0.017489 0.130971 35O 2dx2y2 -0.018610 -0.066045 -0.039420 -0.150023 0.102637 0.094128 35O 2dxy 0.019268 -0.144352 0.056642 -0.245914 0.008475 0.014168 35O 1f0 0.001927 0.006369 -0.002000 -0.002637 0.003385 -0.003051 35O 1f+1 0.010091 0.005771 0.002635 -0.004931 0.002798 0.011008 35O 1f-1 0.007960 0.001534 -0.001328 -0.001090 -0.002875 0.003565 35O 1f+2 0.001502 0.000588 0.006075 -0.002519 0.004995 0.002853 35O 1f-2 -0.012894 -0.009992 0.000140 0.007795 -0.005715 0.000888 35O 1f+3 0.003747 0.001870 -0.004487 0.000363 0.003443 0.009065 35O 1f-3 0.016996 0.015673 -0.005960 -0.000834 0.011792 0.001778 384 385 386 387 388 389 2.23371 2.23775 2.24494 2.24692 2.25197 2.26331 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000084 0.001336 -0.002212 -0.008715 0.001522 -0.000751 0Cu 2s -0.000466 -0.000039 -0.002877 -0.001381 -0.002982 0.000648 0Cu 3s -0.001857 0.018078 -0.034813 -0.120544 0.015682 -0.009071 0Cu 4s 0.011809 -0.022166 0.077501 0.173582 0.012552 0.007195 0Cu 5s 0.044496 0.285578 -0.788063 -1.894276 -0.181521 0.034817 0Cu 6s -0.324839 -0.055339 0.349007 0.551088 0.213277 -0.204067 0Cu 1pz -0.012027 0.020634 0.025420 0.000497 0.015068 -0.000021 0Cu 1px 0.016588 0.002947 0.001388 0.020357 -0.009174 0.006916 0Cu 1py 0.024837 -0.026782 -0.002677 -0.000760 0.032427 -0.000072 0Cu 2pz 0.044894 -0.075826 -0.094203 -0.003371 -0.053108 -0.000123 0Cu 2px -0.061378 -0.011777 -0.003887 -0.069428 0.033978 -0.026083 0Cu 2py -0.093269 0.097553 0.010024 0.001925 -0.118793 -0.000130 0Cu 3pz -0.068290 0.095689 0.125423 0.017656 0.045889 0.004634 0Cu 3px 0.084739 0.022144 -0.006802 0.039372 -0.045112 0.042712 0Cu 3py 0.139993 -0.113918 -0.013832 0.005440 0.145084 0.001643 0Cu 1dz2 -0.002682 0.019522 0.005589 0.021242 -0.019240 -0.050426 0Cu 1dxz 0.026533 -0.050646 -0.010515 0.027552 0.022248 -0.006000 0Cu 1dyz 0.012717 -0.011172 0.019774 0.002131 0.027957 -0.002450 0Cu 1dx2y2 -0.010900 0.004401 0.008515 -0.038341 0.027619 -0.024215 0Cu 1dxy -0.018766 -0.038064 -0.048493 -0.009746 -0.021707 -0.026908 0Cu 2dz2 0.000501 -0.018960 0.007556 -0.010365 0.002585 0.011239 0Cu 2dxz 0.006522 0.021197 0.007647 -0.004269 -0.000312 -0.002994 0Cu 2dyz 0.001335 -0.026558 0.023456 -0.013144 -0.029750 -0.014277 0Cu 2dx2y2 -0.000567 -0.000016 -0.002590 0.009549 -0.017299 0.003352 0Cu 2dxy -0.000757 -0.004686 0.025572 -0.002046 0.003954 0.009353 0Cu 3dz2 0.005164 0.093435 -0.129314 -0.051615 0.092923 0.205838 0Cu 3dxz -0.176385 0.078529 -0.026376 -0.161115 -0.095156 0.031763 0Cu 3dyz -0.070762 0.330537 -0.335063 0.105284 0.130309 0.259701 0Cu 3dx2y2 0.063980 -0.012286 -0.004697 0.208319 0.002325 0.092389 0Cu 3dxy 0.094165 0.242869 0.029843 0.110519 0.088532 0.128259 0Cu 4pz 0.451619 0.139706 0.130009 -0.119706 0.265331 -0.117017 0Cu 4px -0.012254 -0.037156 0.136281 0.633358 -0.096575 -0.201819 0Cu 4py -0.329015 -0.308303 -0.041594 -0.000170 0.287988 0.174215 0Cu 4dz2 -0.289943 0.003189 0.238541 -0.334520 -0.114178 -0.902238 0Cu 4dxz -0.250408 -0.214371 -0.329414 -0.516443 0.142974 0.051548 0Cu 4dyz 0.115312 -0.863139 0.473372 -0.141973 0.037666 -1.697356 0Cu 4dx2y2 0.672607 -0.348588 0.310095 0.626980 0.257310 -0.023452 0Cu 4dxy 0.099608 -0.307688 0.178456 -0.094191 -0.118787 -0.619881 0Cu 1f0 0.001066 -0.000055 0.002268 0.001329 -0.000932 -0.000917 0Cu 1f+1 0.000474 0.000488 -0.002792 0.000132 0.000175 0.000731 0Cu 1f-1 0.002731 -0.000539 0.001026 0.000585 -0.006298 0.000190 0Cu 1f+2 -0.001394 -0.000290 0.000978 -0.000029 0.000736 -0.001333 0Cu 1f-2 0.000629 0.005153 -0.003857 0.003391 0.001733 0.002619 0Cu 1f+3 0.000242 -0.001855 -0.001634 -0.001907 -0.001510 -0.000803 0Cu 1f-3 -0.001140 -0.001758 0.001116 -0.001262 -0.003643 -0.001233 1Cu 1s 0.000429 0.001322 -0.002053 -0.008796 0.001673 0.000304 1Cu 2s 0.000862 -0.000021 -0.003301 -0.001254 -0.003117 -0.000031 1Cu 3s 0.007192 0.017905 -0.033361 -0.121448 0.017516 0.004040 1Cu 4s -0.023068 -0.022884 0.080364 0.172770 0.012057 -0.007253 1Cu 5s 0.084006 0.285873 -0.826590 -1.887931 -0.181752 -0.024888 1Cu 6s 0.306500 -0.012340 0.362753 0.597021 0.180403 0.167112 1Cu 1pz -0.016414 -0.017280 -0.023743 -0.001918 -0.016197 -0.000610 1Cu 1px 0.015733 -0.000439 -0.001110 -0.018440 0.007485 0.011033 1Cu 1py 0.025524 0.029391 0.003327 0.002267 -0.033420 -0.001803 1Cu 2pz 0.060889 0.063165 0.088001 0.008616 0.057418 0.001950 1Cu 2px -0.058106 0.002344 0.002753 0.062288 -0.027636 -0.041109 1Cu 2py -0.095303 -0.107296 -0.012460 -0.007576 0.122464 0.006084 1Cu 3pz -0.087012 -0.075679 -0.117059 -0.024684 -0.053290 0.002694 1Cu 3px 0.079807 -0.007599 0.009232 -0.028874 0.035396 0.061020 1Cu 3py 0.138350 0.128621 0.017512 0.002870 -0.150279 -0.004802 1Cu 1dz2 -0.001357 0.020078 0.006410 0.022406 -0.016895 0.049414 1Cu 1dxz -0.021349 -0.050801 -0.008733 0.026198 0.023812 0.005065 1Cu 1dyz -0.013108 -0.012436 0.020383 0.001818 0.028205 0.003558 1Cu 1dx2y2 0.014329 0.004397 0.004711 -0.036162 0.028563 0.027736 1Cu 1dxy 0.021759 -0.035502 -0.050379 -0.007684 -0.022356 0.024102 1Cu 2dz2 0.000660 -0.020280 0.008371 -0.010929 0.002934 -0.010425 1Cu 2dxz -0.007873 0.022840 0.008849 -0.004529 -0.001487 0.001647 1Cu 2dyz 0.000405 -0.026992 0.023733 -0.012443 -0.029472 0.016774 1Cu 2dx2y2 0.000414 -0.000355 -0.003623 0.009876 -0.018026 -0.002101 1Cu 2dxy 0.000483 -0.004043 0.025685 -0.002395 0.003554 -0.005860 1Cu 3dz2 0.007954 0.099733 -0.138900 -0.053890 0.078880 -0.211021 1Cu 3dxz 0.161840 0.070153 -0.043206 -0.152477 -0.093479 -0.014243 1Cu 3dyz 0.061403 0.338024 -0.337330 0.097483 0.122982 -0.294663 1Cu 3dx2y2 -0.080830 -0.010087 0.020550 0.195095 0.002971 -0.123561 1Cu 3dxy -0.110143 0.223727 0.039013 0.100032 0.094240 -0.144929 1Cu 4pz 0.390966 -0.210779 -0.142227 0.136206 -0.226112 -0.108844 1Cu 4px -0.013466 -0.000112 -0.147152 -0.655536 0.123604 -0.199780 1Cu 4py -0.320400 0.237470 0.033426 -0.002056 -0.267251 0.155268 1Cu 4dz2 0.314617 0.053933 0.186026 -0.271117 -0.118561 0.924481 1Cu 4dxz 0.261873 -0.187370 -0.344923 -0.500047 0.130998 -0.046260 1Cu 4dyz -0.100315 -0.777735 0.385664 -0.061801 0.058691 1.764742 1Cu 4dx2y2 -0.728845 -0.397017 0.339646 0.573776 0.304917 0.060224 1Cu 4dxy -0.147989 -0.306370 0.144708 -0.086993 -0.079788 0.662426 1Cu 1f0 0.000735 -0.000223 -0.002180 -0.001297 0.001104 -0.001038 1Cu 1f+1 0.000443 -0.000629 0.002831 -0.000076 -0.000069 0.001075 1Cu 1f-1 0.002429 0.000736 -0.001010 -0.000464 0.006284 0.000246 1Cu 1f+2 -0.001942 -0.000093 -0.000913 -0.000151 -0.000513 -0.001361 1Cu 1f-2 0.000112 -0.005256 0.003823 -0.003273 -0.001560 0.003532 1Cu 1f+3 0.000456 0.002072 0.001610 0.001837 0.001446 -0.000878 1Cu 1f-3 -0.001323 0.001517 -0.001074 0.001182 0.003685 -0.001446 2C 1s -0.001796 0.004525 -0.005705 -0.001876 -0.001474 -0.000740 2C 2s -0.010972 0.005811 0.000736 -0.012014 -0.003641 -0.001070 2C 3s 0.107155 -0.028132 -0.145785 0.010446 0.052463 0.021917 2C 4s -0.216805 -0.096401 1.053102 0.482272 -0.179479 -0.035477 2C 5s 2.061840 2.890843 -5.152491 3.097959 -0.291470 -0.181305 2C 1pz 0.020368 -0.172443 0.102482 -0.023428 -0.011314 0.090767 2C 1px -0.014857 0.105831 0.098740 0.019222 -0.054407 -0.182749 2C 1py -0.053797 0.028466 0.112594 -0.071063 0.055709 -0.044463 2C 2pz -0.136895 0.047287 0.870034 0.405257 -0.018759 -0.193769 2C 2px -0.037917 -0.532323 -0.147350 -0.013208 0.187624 0.616372 2C 2py 0.125330 -0.320077 0.403561 0.344471 -0.127868 0.181148 2C 3pz 0.449404 0.571343 -1.206710 0.614891 -0.060634 0.052743 2C 3px -0.076405 0.357535 -0.196078 0.066139 -0.115100 -0.325365 2C 3py 0.268982 0.432424 -0.535159 0.509791 -0.098003 -0.112553 2C 1dz2 -0.008311 0.033387 -0.017465 -0.002147 0.017974 -0.025546 2C 1dxz -0.023148 0.004500 -0.025979 -0.004897 -0.016340 0.020380 2C 1dyz 0.018636 -0.004452 -0.022638 0.012946 0.000342 -0.002424 2C 1dx2y2 0.001681 -0.015793 -0.001421 0.006146 0.016620 0.006946 2C 1dxy -0.027294 0.025315 -0.006859 0.007238 -0.061628 0.025370 2C 2dz2 -0.041180 0.088786 0.294682 0.116731 -0.090399 -0.092186 2C 2dxz 0.046565 -0.235551 0.008781 -0.024156 0.214030 0.223510 2C 2dyz -0.022272 -0.080890 0.249630 0.174480 -0.094311 -0.015877 2C 2dx2y2 -0.062444 0.048300 -0.066826 -0.002738 -0.070184 -0.011347 2C 2dxy 0.120035 -0.311593 -0.043275 0.036848 0.244282 0.182037 2C 1f0 0.018486 -0.013187 -0.029932 0.013308 0.044175 -0.030204 2C 1f+1 -0.029112 -0.018391 0.054870 0.001645 -0.044111 0.032239 2C 1f-1 0.002398 0.028168 0.009835 0.021495 -0.008334 -0.012996 2C 1f+2 -0.010878 0.052906 -0.036624 -0.008645 -0.014015 -0.001485 2C 1f-2 0.042275 0.054997 -0.137864 0.043190 0.001390 0.014080 2C 1f+3 -0.036932 -0.077645 0.151901 -0.050525 0.024953 0.017267 2C 1f-3 0.036742 0.028127 -0.107946 0.045821 -0.011770 -0.014457 3C 1s 0.004572 -0.005039 0.000094 -0.003441 -0.001667 0.001835 3C 2s -0.003199 -0.008093 -0.003931 -0.008408 0.010975 0.004327 3C 3s 0.028323 0.056901 -0.021967 -0.061362 -0.203706 0.040221 3C 4s -0.210609 -0.016141 0.313972 0.846917 0.948792 -0.480885 3C 5s 4.643572 -3.418805 2.188708 0.434149 -4.198505 0.254967 3C 1pz -0.195449 0.044880 0.038289 -0.054914 0.101460 -0.095121 3C 1px -0.164553 0.035797 -0.077350 -0.013971 -0.069787 0.150622 3C 1py 0.042382 -0.088858 0.071987 -0.069596 -0.095229 0.023108 3C 2pz 0.202497 0.083262 -0.033808 0.524488 0.165072 0.065804 3C 2px 0.209977 -0.043183 0.295969 0.326773 0.626601 -0.705524 3C 2py 0.438087 -0.088490 -0.232026 -0.539443 -0.498537 0.202704 3C 3pz 0.581494 -0.387334 0.362125 0.201934 -0.381918 -0.157157 3C 3px 0.151108 -0.306881 0.059445 0.107451 -0.395150 0.175024 3C 3py -1.049623 0.775132 -0.451991 0.000860 0.898169 -0.028127 3C 1dz2 0.017851 0.040983 0.007087 0.020780 0.008664 0.013881 3C 1dxz -0.015538 -0.035036 -0.020885 -0.021549 -0.012164 -0.011376 3C 1dyz -0.062086 -0.002750 -0.003009 -0.021338 0.017865 -0.014159 3C 1dx2y2 0.007258 -0.010438 -0.018356 0.014158 0.018232 -0.017488 3C 1dxy -0.015965 0.023413 -0.010855 0.013747 -0.005196 0.023464 3C 2dz2 -0.045783 -0.125931 -0.125410 -0.133871 -0.138584 0.125058 3C 2dxz 0.106742 0.143854 0.141489 0.133083 0.189873 -0.152317 3C 2dyz 0.054237 -0.016064 0.041357 -0.204286 -0.050421 -0.029450 3C 2dx2y2 0.192622 0.034912 0.011831 -0.058569 -0.054600 -0.020415 3C 2dxy -0.023041 -0.053101 -0.128957 -0.201202 -0.267223 0.269590 3C 1f0 0.046590 -0.031066 -0.021738 -0.012940 -0.042335 0.016140 3C 1f+1 0.183627 -0.047992 0.031585 0.000708 -0.136857 0.029908 3C 1f-1 0.070819 -0.035350 0.034076 -0.022461 -0.072458 -0.010389 3C 1f+2 -0.084705 0.033050 -0.043832 0.007306 0.100022 -0.009642 3C 1f-2 0.007364 -0.031143 0.002489 -0.037568 -0.055116 0.017770 3C 1f+3 0.025171 -0.054445 -0.018069 -0.007237 -0.050130 -0.019240 3C 1f-3 0.043061 -0.046847 0.015348 -0.037430 -0.062764 -0.021507 4C 1s 0.000336 0.015855 -0.028276 -0.011523 0.011979 -0.000813 4C 2s 0.000493 0.050922 -0.092226 -0.040704 0.039387 -0.001852 4C 3s -0.020823 -0.590522 0.983279 0.332214 -0.363207 -0.096075 4C 4s 0.299486 1.579600 -2.506463 0.045179 0.301269 0.661333 4C 5s -1.014238 -0.165829 2.359259 -1.145205 -0.405647 0.415921 4C 1pz 0.005714 0.125566 -0.105169 0.124991 -0.117973 -0.111763 4C 1px 0.113236 -0.279333 -0.139425 0.072765 0.053664 0.235637 4C 1py 0.131868 -0.066420 -0.112257 0.111456 -0.081437 0.052943 4C 2pz -0.021887 -0.070975 0.781474 0.239004 0.104712 -0.019985 4C 2px -0.297290 0.064454 -0.081214 -0.307729 0.084004 0.872628 4C 2py -0.269692 0.063717 0.399744 0.054583 0.150493 0.234166 4C 3pz 0.700432 2.556375 -2.917831 1.468656 -0.384048 -0.383658 4C 3px 0.552677 0.283994 -0.606359 0.287220 0.080733 1.036942 4C 3py 0.624582 1.607300 -2.086780 0.992488 -0.293356 0.217700 4C 1dz2 0.036730 -0.009724 -0.026301 0.012294 0.012217 0.036208 4C 1dxz -0.003447 0.054434 0.019614 0.022712 -0.028927 -0.079881 4C 1dyz -0.001260 0.027802 -0.051919 0.034086 -0.005693 -0.014085 4C 1dx2y2 0.003924 -0.005684 -0.002215 -0.038424 0.014730 -0.013968 4C 1dxy -0.017411 0.051923 0.005667 -0.017307 -0.017680 -0.032460 4C 2dz2 -0.133823 0.523953 -0.229273 -0.320337 -0.089558 -0.480207 4C 2dxz -0.033177 -0.446342 -0.527629 -0.445346 0.456883 0.641486 4C 2dyz 0.026704 0.106346 -0.646084 -0.347594 0.132162 0.078198 4C 2dx2y2 0.085559 -0.170307 0.217322 0.260193 0.151966 0.305456 4C 2dxy -0.089566 0.070534 -0.141481 -0.065554 -0.003607 0.303038 4C 1f0 -0.007438 0.015339 -0.005888 -0.003677 0.026385 -0.015598 4C 1f+1 -0.006649 -0.011701 -0.002575 -0.015307 0.002030 0.007674 4C 1f-1 0.014145 0.042924 -0.015576 0.033074 -0.025033 -0.045590 4C 1f+2 -0.024839 0.048065 0.007256 -0.000065 -0.014296 -0.041755 4C 1f-2 0.004615 -0.045335 -0.058598 0.022141 0.001676 0.050478 4C 1f+3 -0.002517 -0.002208 0.004346 -0.000340 -0.016963 -0.017420 4C 1f-3 -0.005316 0.025743 0.011322 0.000712 -0.013485 -0.048852 5C 1s -0.001902 -0.006131 0.005747 -0.027134 -0.022792 0.008101 5C 2s -0.010761 -0.019443 0.016480 -0.091122 -0.074071 0.027352 5C 3s -0.045423 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0.039157 5C 1dxy -0.008068 0.028642 0.017573 -0.015605 0.044503 -0.058613 5C 2dz2 0.149410 0.227018 -0.024392 0.083574 -0.044483 0.133148 5C 2dxz -0.008425 -0.127713 -0.262599 -0.277979 -0.159857 0.009876 5C 2dyz -0.161223 0.158267 0.119610 0.477980 0.510787 -0.569383 5C 2dx2y2 0.209314 -0.112653 0.149706 0.763798 0.511866 -0.600054 5C 2dxy -0.165311 0.085620 -0.096126 0.214208 -0.302580 0.646513 5C 1f0 -0.033727 0.026877 0.004808 -0.015268 0.018179 -0.023474 5C 1f+1 -0.013553 0.002401 -0.014483 -0.003140 -0.017650 0.032903 5C 1f-1 -0.025621 -0.017087 0.029390 -0.019461 0.007127 -0.031712 5C 1f+2 -0.059033 0.007498 -0.005255 -0.022101 0.042041 -0.005249 5C 1f-2 -0.047175 -0.005273 -0.032489 -0.010998 -0.033325 0.065623 5C 1f+3 -0.008523 -0.008370 -0.007885 -0.012875 -0.019059 0.013108 5C 1f-3 0.048213 -0.022731 0.011937 0.009220 0.018802 -0.012295 6C 1s 0.005098 -0.007003 0.005668 -0.027443 -0.022389 -0.005590 6C 2s 0.021109 -0.022070 0.016258 -0.091962 -0.072736 -0.019521 6C 3s -0.039311 0.396335 -0.185355 0.879828 0.765580 0.273080 6C 4s -1.403521 -1.767590 0.473876 -1.280400 -1.946334 -0.865341 6C 5s 1.862042 0.325171 -0.420036 0.170138 2.859798 -0.028644 6C 1pz 0.163652 0.086627 0.084582 -0.088990 0.099999 0.047817 6C 1px 0.293275 -0.050255 -0.211299 -0.006848 -0.105237 -0.155450 6C 1py -0.249332 -0.126137 -0.040232 0.109042 -0.146903 -0.007219 6C 2pz -0.206010 -0.176422 -0.328462 -0.099428 -0.132160 0.274246 6C 2px -0.405492 0.559651 0.376556 -0.372130 -0.586562 -1.104572 6C 2py 0.271035 0.168692 0.325593 0.233889 0.482053 -0.151065 6C 3pz 1.083835 1.847192 -0.804918 0.055570 1.029918 0.183889 6C 3px 1.400929 1.219230 -0.713340 0.051983 0.575108 -0.739369 6C 3py -1.749724 -3.036648 1.488167 -0.063202 -1.620295 0.096945 6C 1dz2 -0.034160 0.000453 0.016254 0.031072 0.018701 0.010570 6C 1dxz -0.019580 -0.020452 -0.002173 0.012443 -0.015844 0.002931 6C 1dyz 0.051969 0.021838 -0.031905 0.007202 0.027460 -0.034128 6C 1dx2y2 0.066753 0.013334 -0.040666 -0.029208 -0.011116 -0.044622 6C 1dxy 0.008300 0.031601 0.015676 -0.013443 0.047448 0.054922 6C 2dz2 -0.140992 0.199431 -0.027404 0.076408 -0.041203 -0.156043 6C 2dxz 0.029138 -0.136608 -0.278173 -0.272842 -0.164341 -0.009671 6C 2dyz 0.155572 0.186834 0.111567 0.494379 0.517289 0.537660 6C 2dx2y2 -0.236068 -0.095275 0.157127 0.774763 0.524099 0.596521 6C 2dxy 0.036395 0.061770 -0.083459 0.207328 -0.331994 -0.651858 6C 1f0 -0.032665 -0.030282 -0.004869 0.014273 -0.019229 -0.021993 6C 1f+1 -0.012958 -0.000714 0.013947 0.003491 0.018755 0.034274 6C 1f-1 -0.028398 0.015251 -0.027589 0.018179 -0.009120 -0.036675 6C 1f+2 -0.055413 -0.011421 0.005555 0.019961 -0.042315 -0.005594 6C 1f-2 -0.040748 0.003281 0.029521 0.012395 0.035687 0.066681 6C 1f+3 -0.007455 0.010559 0.009250 0.012570 0.019586 0.010881 6C 1f-3 0.050073 0.024371 -0.010767 -0.009036 -0.018359 -0.013940 7C 1s 0.000918 0.014936 -0.028356 -0.011035 0.011982 -0.000416 7C 2s 0.003666 0.046818 -0.092779 -0.039188 0.039986 -0.002484 7C 3s -0.015815 -0.533406 0.994028 0.336598 -0.391628 0.163948 7C 4s -0.247519 1.527749 -2.527527 -0.051495 0.393631 -0.872522 7C 5s 1.017951 -0.578669 2.324683 -1.176321 -0.158358 -0.442711 7C 1pz 0.023198 -0.185541 0.101290 -0.133034 0.143684 -0.123488 7C 1px 0.072819 0.282630 0.131301 -0.050060 -0.052625 0.235313 7C 1py 0.127446 0.031216 0.108119 -0.102588 0.099939 0.052807 7C 2pz -0.051726 0.168663 -0.770946 -0.215582 -0.185479 -0.000124 7C 2px -0.135895 -0.021166 0.033521 0.327046 -0.075336 0.849196 7C 2py -0.226937 0.009771 -0.413994 -0.042035 -0.196930 0.224930 7C 3pz 0.817510 -2.948243 2.881413 -1.475299 0.557212 -0.292434 7C 3px 0.543663 -0.238342 0.497457 -0.186320 -0.070750 1.052409 7C 3py 0.688709 -1.821642 2.032031 -0.953810 0.405842 0.309051 7C 1dz2 -0.034286 -0.004581 -0.021932 0.009369 0.007321 -0.031848 7C 1dxz -0.002001 0.064259 0.017075 0.028234 -0.032082 0.081751 7C 1dyz 0.002736 0.039448 -0.049114 0.035160 -0.011233 0.016229 7C 1dx2y2 -0.001693 -0.015116 -0.004363 -0.037309 0.019637 0.013617 7C 1dxy 0.013073 0.053221 0.002669 -0.013414 -0.018683 0.033034 7C 2dz2 0.198460 0.501696 -0.254459 -0.284802 -0.070247 0.450624 7C 2dxz 0.003116 -0.466968 -0.495227 -0.463093 0.447500 -0.609862 7C 2dyz -0.004208 0.098565 -0.657091 -0.351740 0.135368 -0.117726 7C 2dx2y2 -0.113875 -0.188670 0.234065 0.232940 0.167428 -0.274902 7C 2dxy 0.050302 0.051861 -0.129095 -0.081849 0.010648 -0.305730 7C 1f0 -0.005734 -0.012253 0.004453 0.001178 -0.028282 -0.019699 7C 1f+1 -0.010405 0.017499 0.002300 0.014481 -0.004119 0.006253 7C 1f-1 0.016885 -0.056829 0.015339 -0.035476 0.030429 -0.046538 7C 1f+2 -0.025187 -0.044406 -0.005039 -0.002585 0.010208 -0.041018 7C 1f-2 0.001365 0.041294 0.056275 -0.019560 0.002410 0.050605 7C 1f+3 0.000053 0.000911 -0.002438 -0.001103 0.017594 -0.016483 7C 1f-3 -0.002785 -0.028173 -0.008819 -0.004449 0.015225 -0.048714 8C 1s -0.004171 -0.004978 0.000089 -0.003713 -0.001766 -0.001256 8C 2s 0.002516 -0.006255 -0.003779 -0.008749 0.010503 -0.004655 8C 3s -0.009888 0.034486 -0.023172 -0.058327 -0.198172 -0.037595 8C 4s 0.102348 0.057134 0.319494 0.848568 0.935867 0.469902 8C 5s -4.183752 -3.901754 2.147890 0.346065 -4.142143 0.301284 8C 1pz -0.199449 -0.056903 -0.035486 0.048805 -0.106411 -0.090697 8C 1px -0.139921 -0.041709 0.071469 0.012953 0.079049 0.161938 8C 1py 0.030298 0.089862 -0.071225 0.073974 0.097049 0.002209 8C 2pz 0.267341 -0.073297 0.020768 -0.518040 -0.151994 0.093718 8C 2px 0.181074 0.027728 -0.276931 -0.342851 -0.648423 -0.715088 8C 2py 0.351101 0.143619 0.241715 0.547514 0.489371 0.184105 8C 3pz 0.518483 0.446061 -0.351052 -0.196032 0.367143 -0.222680 8C 3px 0.149594 0.343047 -0.063111 -0.101740 0.412800 0.139836 8C 3py -0.943164 -0.872698 0.441760 -0.022308 -0.884029 0.093543 8C 1dz2 -0.013227 0.038991 0.008659 0.018974 0.008969 -0.019353 8C 1dxz 0.009879 -0.037690 -0.024908 -0.019178 -0.012222 0.015705 8C 1dyz 0.058319 0.000029 -0.004672 -0.018525 0.018294 0.012846 8C 1dx2y2 -0.012501 -0.011907 -0.020157 0.016527 0.017827 0.014475 8C 1dxy 0.016350 0.024367 -0.008047 0.013009 -0.005390 -0.028905 8C 2dz2 0.018038 -0.132989 -0.130666 -0.129582 -0.145469 -0.111650 8C 2dxz -0.070966 0.148317 0.150002 0.129014 0.200750 0.139325 8C 2dyz -0.008955 -0.016341 0.041576 -0.207237 -0.043820 0.039953 8C 2dx2y2 -0.144490 0.023393 0.012865 -0.064859 -0.043610 0.025384 8C 2dxy 0.007728 -0.066847 -0.129532 -0.206810 -0.275460 -0.259987 8C 1f0 0.048414 0.036832 0.021699 0.013901 0.045377 0.014025 8C 1f+1 0.164158 0.061455 -0.031042 0.004405 0.133852 0.015933 8C 1f-1 0.061900 0.041882 -0.033070 0.024587 0.073375 -0.021389 8C 1f+2 -0.073347 -0.045158 0.043780 -0.010997 -0.101438 0.004382 8C 1f-2 -0.002038 0.032784 -0.000847 0.037244 0.052027 0.011997 8C 1f+3 0.026273 0.058053 0.022267 0.005287 0.046524 -0.026805 8C 1f-3 0.036206 0.054635 -0.011801 0.038051 0.061918 -0.031950 9C 1s 0.001952 0.005235 -0.005529 -0.001767 -0.001692 0.000690 9C 2s 0.011293 0.005146 0.000930 -0.011729 -0.002749 0.000672 9C 3s -0.103488 -0.037211 -0.155336 0.006148 0.051193 -0.034856 9C 4s 0.171182 -0.048462 1.099047 0.489582 -0.191464 0.128539 9C 5s -2.203287 3.649354 -5.063492 3.053042 -0.691125 0.054706 9C 1pz 0.024612 0.195342 -0.095051 0.032340 0.002009 0.101258 9C 1px -0.014313 -0.109394 -0.092093 -0.029365 0.054808 -0.171441 9C 1py -0.057447 0.001434 -0.111261 0.064474 -0.070521 -0.054663 9C 2pz -0.103985 -0.041630 -0.889044 -0.418706 0.002042 -0.242323 9C 2px -0.037248 0.565314 0.124343 0.046379 -0.194769 0.589428 9C 2py 0.158287 0.274546 -0.416690 -0.320920 0.153654 0.171173 9C 3pz 0.483821 -0.729127 1.175314 -0.606572 0.147216 0.077487 9C 3px -0.073045 -0.408406 0.229819 -0.081143 0.126300 -0.308135 9C 3py 0.292241 -0.558348 0.520644 -0.505364 0.161660 -0.118227 9C 1dz2 0.008262 0.033963 -0.015644 0.000328 0.018969 0.028766 9C 1dxz 0.026742 0.002333 -0.026638 -0.004571 -0.016634 -0.020695 9C 1dyz -0.017463 0.005472 -0.020717 0.011851 -0.004208 0.004470 9C 1dx2y2 -0.001193 -0.018368 -0.001338 0.005059 0.020680 -0.006281 9C 1dxy 0.025044 0.026458 -0.009094 0.007552 -0.064382 -0.028403 9C 2dz2 0.036788 0.090041 0.293696 0.122455 -0.090361 0.104958 9C 2dxz -0.059097 -0.241829 0.027731 -0.038230 0.219826 -0.197607 9C 2dyz 0.008494 -0.076744 0.251505 0.172646 -0.094788 0.015104 9C 2dx2y2 0.074427 0.052957 -0.066881 -0.002893 -0.078018 0.001875 9C 2dxy -0.123024 -0.308191 -0.029457 0.024691 0.240866 -0.167099 9C 1f0 0.015177 0.007107 0.030707 -0.014061 -0.045689 -0.033509 9C 1f+1 -0.023597 0.026976 -0.050941 -0.000505 0.039517 0.036847 9C 1f-1 0.003458 -0.027725 -0.016993 -0.022323 0.012406 -0.015928 9C 1f+2 -0.013265 -0.045310 0.022627 0.010171 0.014911 -0.001050 9C 1f-2 0.039632 -0.077324 0.136796 -0.043249 0.010613 0.009520 9C 1f+3 -0.041198 0.106782 -0.159662 0.055870 -0.040550 0.018008 9C 1f-3 0.032265 -0.038170 0.091572 -0.040164 0.018452 -0.011512 10H 1s 0.142297 -0.042086 -0.237653 0.092779 0.109253 -0.025199 10H 2s -0.174450 -0.029242 0.717530 -0.227485 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30O 3px -0.466806 0.444512 -0.270699 0.218974 0.824559 -1.396242 30O 3py -0.154163 -0.008641 0.049924 -0.659078 -0.227040 -0.150706 30O 1dz2 -0.000238 -0.001009 0.001115 -0.003653 0.000621 -0.001471 30O 1dxz -0.001875 -0.005610 -0.004868 0.001389 0.001001 -0.001333 30O 1dyz 0.001025 0.001994 -0.002444 0.001995 -0.007618 0.007759 30O 1dx2y2 0.002848 0.002220 0.002321 -0.000207 -0.005516 -0.001481 30O 1dxy -0.001540 0.004039 0.003191 -0.006610 -0.001551 0.003578 30O 2dz2 0.089886 -0.019579 0.075148 -0.089107 -0.014663 0.016571 30O 2dxz -0.059963 -0.106095 -0.115607 0.033401 -0.080738 0.181695 30O 2dyz 0.094045 -0.065005 -0.038612 0.146047 -0.137958 0.230860 30O 2dx2y2 0.029846 0.078172 0.134920 0.209682 0.181472 -0.297872 30O 2dxy -0.158644 -0.014966 0.063518 -0.350793 -0.041589 -0.043298 30O 1f0 -0.002922 -0.005727 -0.006446 0.006648 -0.003072 0.000870 30O 1f+1 -0.006236 0.005197 -0.000630 -0.000206 0.001071 0.002272 30O 1f-1 -0.004347 -0.000703 -0.005741 -0.001134 -0.001187 0.000574 30O 1f+2 -0.007237 -0.000994 -0.006622 -0.001287 -0.005288 0.009814 30O 1f-2 0.001115 -0.000759 0.009779 -0.008263 -0.000309 0.000472 30O 1f+3 -0.006302 0.003550 -0.003977 0.002255 0.001718 0.004342 30O 1f-3 -0.009045 0.002296 0.003417 -0.010822 0.002660 0.001539 31O 1s -0.001343 0.000198 0.000812 0.000158 0.004240 0.001750 31O 2s -0.004973 -0.000385 0.002102 0.001524 0.010763 0.004231 31O 3s 0.036812 0.021847 0.003314 -0.022115 -0.026004 -0.025543 31O 4s -0.155187 -0.214224 -0.070586 0.043541 -0.169935 0.012072 31O 5s 1.004557 1.027180 -0.614422 0.251151 1.386141 1.547628 31O 1pz -0.017832 0.079692 0.072153 -0.040993 0.043615 -0.005477 31O 1px -0.018928 -0.017943 -0.047593 -0.040104 -0.068334 -0.105246 31O 1py -0.019710 0.027865 0.002511 0.110915 0.045022 0.065586 31O 2pz 0.052993 -0.098688 -0.164915 0.044920 0.026640 0.144212 31O 2px 0.011066 0.037017 0.094969 -0.057423 -0.030780 -0.077954 31O 2py -0.046232 0.018640 0.131054 -0.100193 -0.070631 -0.150493 31O 3pz 0.037590 0.183206 0.090675 -0.154931 0.082388 0.457975 31O 3px -0.454145 -0.488100 0.338727 -0.279736 -0.848789 -1.308138 31O 3py -0.201053 -0.010604 -0.017662 0.657463 0.207899 -0.183095 31O 1dz2 0.000204 -0.000755 0.001085 -0.003536 0.000512 0.001956 31O 1dxz 0.001124 -0.004980 -0.004924 0.001617 0.000571 0.001288 31O 1dyz -0.000844 0.001855 -0.002070 0.001635 -0.008020 -0.007971 31O 1dx2y2 -0.002866 0.002346 0.002380 -0.000448 -0.005415 0.001535 31O 1dxy 0.001936 0.004483 0.003375 -0.006865 -0.001597 -0.003225 31O 2dz2 -0.062309 -0.016673 0.080061 -0.093854 -0.010825 -0.006005 31O 2dxz 0.020825 -0.093184 -0.107333 0.032101 -0.095863 -0.180703 31O 2dyz -0.097478 -0.071682 -0.021479 0.136151 -0.148958 -0.225958 31O 2dx2y2 -0.015402 0.083456 0.133348 0.215019 0.194148 0.292765 31O 2dxy 0.185551 -0.002691 0.055426 -0.347603 -0.037528 0.064651 31O 1f0 -0.002997 0.005674 0.006352 -0.006752 0.003405 0.001038 31O 1f+1 -0.005552 -0.005477 0.000411 0.000154 -0.000987 0.002639 31O 1f-1 -0.003333 0.000778 0.005721 0.000904 0.001314 0.000886 31O 1f+2 -0.005992 0.001030 0.006397 0.001125 0.005807 0.010187 31O 1f-2 0.000663 0.001035 -0.009619 0.008441 -0.000402 -0.000736 31O 1f+3 -0.006015 -0.004101 0.003624 -0.002340 -0.001285 0.005486 31O 1f-3 -0.009931 -0.002716 -0.003430 0.010684 -0.002927 0.001302 32O 1s 0.004731 0.002822 0.001361 -0.017161 0.008201 -0.000390 32O 2s 0.013362 0.009373 0.005952 -0.056469 0.028003 -0.002052 32O 3s -0.040376 -0.069350 -0.071671 0.376707 -0.204213 0.027660 32O 4s -0.128606 0.104630 0.232124 -0.510510 0.375484 -0.099516 32O 5s 0.421950 0.176097 -0.150912 -0.675002 0.064820 0.138257 32O 1pz 0.025588 0.085874 0.051487 -0.001103 -0.108415 0.006028 32O 1px 0.010240 0.041941 0.036226 -0.085191 0.013994 -0.029261 32O 1py 0.000685 0.007077 -0.007207 0.048875 -0.019378 0.000781 32O 2pz -0.034832 -0.193486 -0.263575 0.023217 0.385373 -0.041206 32O 2px -0.043653 -0.149621 -0.141651 0.342522 -0.005833 0.020868 32O 2py -0.020953 0.025758 0.057329 -0.201486 0.101627 -0.020785 32O 3pz -0.045633 -0.091872 0.078225 0.101943 -0.095313 0.176427 32O 3px 0.167604 0.091190 -0.027317 -0.472757 0.059955 -0.006883 32O 3py -0.030799 0.044034 0.086560 -0.114614 0.107932 -0.004664 32O 1dz2 -0.002535 -0.001931 0.002105 0.003133 -0.002072 0.001484 32O 1dxz 0.000134 -0.000479 -0.003418 0.006530 0.000858 -0.001114 32O 1dyz 0.000443 0.000558 0.002690 0.000026 -0.004976 0.002558 32O 1dx2y2 0.003259 0.001424 -0.002005 -0.005294 0.002595 -0.000866 32O 1dxy -0.000870 0.004302 0.004771 -0.005806 0.001522 0.001140 32O 2dz2 -0.042239 -0.074355 -0.024278 -0.017122 0.039313 -0.048609 32O 2dxz -0.023818 0.095273 0.078702 0.033243 -0.027762 -0.065594 32O 2dyz 0.024849 0.065614 0.007950 0.043807 -0.049223 0.050481 32O 2dx2y2 0.128547 0.085900 -0.091639 -0.135571 -0.086089 0.035502 32O 2dxy -0.001145 0.068488 0.045661 -0.091910 0.030561 -0.043033 32O 1f0 -0.003800 0.003908 0.005745 -0.014005 0.012924 -0.002436 32O 1f+1 0.004088 -0.002557 -0.008213 0.010618 -0.004713 0.001089 32O 1f-1 -0.001459 0.000764 -0.003902 -0.018657 0.022187 -0.002004 32O 1f+2 0.003531 -0.001555 -0.003339 0.007232 -0.009153 0.002618 32O 1f-2 -0.000267 0.012273 0.018483 -0.020252 -0.008449 -0.000656 32O 1f+3 0.002425 -0.001276 -0.004200 0.000147 0.000619 0.000788 32O 1f-3 -0.000574 -0.003619 -0.006524 0.010027 0.005863 0.002749 33O 1s -0.000867 -0.003960 0.003151 0.000231 -0.001661 -0.002695 33O 2s -0.002710 -0.008704 0.008747 0.001465 -0.004740 -0.005533 33O 3s 0.016091 -0.000252 -0.010290 -0.004624 0.013080 0.002172 33O 4s -0.049785 0.289862 -0.346418 -0.070045 0.084773 0.101842 33O 5s 0.367575 -2.018847 0.820778 -0.706889 0.280303 -0.766389 33O 1pz 0.012009 0.052743 -0.052553 -0.042398 -0.012169 0.047713 33O 1px 0.022713 0.132052 0.000688 -0.010070 -0.058451 0.088589 33O 1py -0.001274 -0.006063 -0.027023 -0.044986 0.072661 0.040158 33O 2pz 0.017101 -0.044552 -0.014171 -0.047181 -0.038725 -0.051792 33O 2px -0.029773 -0.040658 0.069422 0.071476 0.031996 -0.001793 33O 2py 0.032286 0.026866 0.021058 -0.003082 -0.111239 -0.065168 33O 3pz 0.060160 -0.038439 -0.378057 -0.603934 0.398244 -0.412722 33O 3px 0.030520 1.135911 -0.280505 0.424441 -0.251540 0.944755 33O 3py -0.208510 0.098834 -0.499871 -0.129079 0.385878 0.030922 33O 1dz2 -0.001594 -0.007253 -0.001531 -0.001259 -0.001290 0.000294 33O 1dxz -0.001418 0.005685 0.003236 0.003484 -0.003888 0.005914 33O 1dyz -0.002643 -0.006653 -0.002764 0.000604 -0.003110 -0.010022 33O 1dx2y2 -0.004823 -0.003676 -0.000181 0.000912 0.004859 -0.000828 33O 1dxy 0.000779 0.003822 0.003583 0.001663 -0.002098 -0.000357 33O 2dz2 0.084926 0.131445 -0.027987 -0.104618 -0.097246 0.113452 33O 2dxz -0.066037 0.177054 0.245676 0.249093 -0.193023 0.261920 33O 2dyz -0.020135 -0.196573 0.021037 -0.010272 -0.015581 -0.195564 33O 2dx2y2 -0.134226 -0.263441 -0.005393 0.022141 0.087548 -0.174994 33O 2dxy 0.025507 0.041627 0.258621 0.118142 -0.130500 0.013602 33O 1f0 0.001405 -0.004340 -0.003181 -0.003808 0.005918 0.001853 33O 1f+1 -0.002896 -0.007014 -0.008365 -0.003624 0.007091 -0.012709 33O 1f-1 0.000671 0.010036 0.000636 0.001865 -0.005594 0.006932 33O 1f+2 -0.000401 0.004113 0.005430 0.003532 -0.004380 0.006469 33O 1f-2 -0.001971 -0.002003 -0.005686 0.005350 0.001631 -0.003439 33O 1f+3 -0.001721 0.001744 -0.003080 0.001880 0.000509 0.000848 33O 1f-3 0.000117 -0.000781 -0.008729 0.000360 -0.002106 -0.005353 34O 1s 0.002770 0.004495 0.000729 0.003675 0.001992 0.000840 34O 2s 0.004571 0.012112 0.003911 0.010371 0.005619 0.003722 34O 3s 0.036656 -0.037494 -0.037952 -0.020349 0.001170 -0.007787 34O 4s -0.391495 -0.239328 0.090686 -0.287072 -0.281960 -0.131859 34O 5s 1.191713 2.332158 -0.382809 0.170653 -0.119765 -1.112005 34O 1pz 0.010072 -0.075907 -0.039564 -0.076614 -0.001940 0.032133 34O 1px 0.100979 0.009731 -0.039314 -0.019002 -0.052808 -0.023208 34O 1py 0.030623 -0.002678 -0.026576 0.065059 -0.015307 -0.041757 34O 2pz -0.010787 0.110136 0.055440 0.061075 0.021887 -0.052371 34O 2px -0.201673 0.159010 0.057349 -0.063833 -0.107745 -0.209840 34O 2py -0.015449 -0.086791 -0.006525 -0.023513 0.020319 0.062367 34O 3pz 0.060893 -0.652836 -0.187706 -0.370324 -0.309168 0.067364 34O 3px 1.073498 0.899190 -0.334640 -0.463239 -0.412915 -1.158687 34O 3py -0.313470 0.412366 -0.074082 0.688220 0.124523 -0.002220 34O 1dz2 -0.008003 0.001547 0.006466 -0.000944 0.003153 0.000402 34O 1dxz -0.002337 0.001290 -0.001815 0.000719 -0.005097 -0.004091 34O 1dyz -0.001366 -0.004095 -0.002266 -0.004121 0.003019 0.006633 34O 1dx2y2 0.005928 -0.004584 -0.004680 -0.004114 -0.002078 -0.002677 34O 1dxy -0.006743 -0.004960 0.003387 0.000782 0.003594 0.001958 34O 2dz2 -0.179430 -0.078700 0.122585 0.010028 0.100751 0.123523 34O 2dxz -0.082690 -0.110376 -0.115454 -0.123813 -0.157420 -0.139520 34O 2dyz -0.062159 -0.133539 0.016658 -0.182826 -0.060602 0.108434 34O 2dx2y2 0.328451 0.025667 -0.132215 -0.228679 -0.303078 -0.321631 34O 2dxy -0.154207 -0.102869 0.000471 0.255882 0.030537 0.082024 34O 1f0 -0.001876 -0.001353 -0.003159 -0.002685 -0.005265 -0.004977 34O 1f+1 0.005246 -0.003508 -0.004707 -0.001433 -0.002868 -0.005596 34O 1f-1 -0.002343 0.000990 -0.000871 -0.000427 0.003143 0.003601 34O 1f+2 0.007549 0.000367 -0.005215 -0.002883 0.005603 0.000258 34O 1f-2 0.004898 -0.003320 -0.004604 0.000759 0.002556 0.001854 34O 1f+3 0.014032 0.000066 -0.002826 -0.008078 -0.004394 0.000342 34O 1f-3 -0.009755 0.006196 0.004557 0.005477 0.010853 0.009067 35O 1s 0.001827 -0.001896 0.005529 -0.000032 0.005013 0.001251 35O 2s 0.004762 -0.006124 0.014234 0.001349 0.013645 0.001896 35O 3s -0.009789 0.021547 -0.023474 -0.029155 -0.025533 -0.004438 35O 4s -0.052273 0.181197 -0.382665 0.125230 -0.315911 -0.039851 35O 5s 0.248805 -0.798930 1.756352 -0.121008 0.426851 1.826512 35O 1pz 0.007792 -0.011465 -0.092376 -0.083553 0.053223 -0.062549 35O 1px 0.014970 0.056241 0.044087 -0.004858 0.040800 0.075288 35O 1py 0.073771 0.086476 -0.010241 -0.045121 -0.053943 -0.006893 35O 2pz -0.021843 -0.061891 0.065294 0.036328 0.009964 0.060040 35O 2px -0.060360 -0.034977 -0.008945 0.074423 -0.157204 0.118900 35O 2py -0.068809 -0.114546 0.020696 0.046929 0.043531 0.122154 35O 3pz 0.195167 0.344669 -0.882955 -0.321089 0.043467 -0.229983 35O 3px 0.278765 -0.139778 0.661030 -0.128088 0.109868 1.472586 35O 3py 0.207163 0.490693 -0.185325 -0.181224 -0.277065 0.593560 35O 1dz2 -0.004906 -0.003619 0.004715 0.003876 -0.000757 -0.001586 35O 1dxz -0.000109 0.001789 0.004311 -0.004695 0.002368 -0.002611 35O 1dyz 0.000259 0.001043 0.006403 0.002007 0.004902 0.006505 35O 1dx2y2 0.002706 0.001634 -0.000198 -0.002764 -0.001104 0.000479 35O 1dxy 0.000558 0.007997 0.002147 -0.001264 -0.002520 0.006005 35O 2dz2 -0.133838 -0.275388 0.062027 0.094082 -0.005162 -0.233108 35O 2dxz 0.012393 -0.022064 -0.235172 -0.273098 0.190121 -0.120691 35O 2dyz 0.041530 -0.076472 0.132928 -0.038752 0.122878 0.152517 35O 2dx2y2 0.003364 0.000262 0.109166 -0.025530 0.077872 0.147471 35O 2dxy 0.065090 0.266066 0.037674 -0.089099 -0.078498 0.347758 35O 1f0 0.000704 0.009365 -0.000846 0.000595 -0.001912 0.006215 35O 1f+1 0.004674 0.009249 0.001522 -0.009345 0.005358 0.001702 35O 1f-1 -0.000246 0.000136 -0.001494 0.001116 0.005875 -0.003742 35O 1f+2 0.002098 -0.002791 0.004067 -0.003638 -0.002596 -0.006141 35O 1f-2 -0.004684 -0.014440 -0.002864 -0.000299 0.002887 -0.011077 35O 1f+3 0.000134 -0.006898 0.000846 -0.004469 0.004873 -0.004459 35O 1f-3 0.004071 0.010254 -0.000926 -0.006242 0.005197 0.004280 390 391 392 393 394 395 2.26988 2.27343 2.29005 2.30634 2.30718 2.30880 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000284 -0.006293 -0.001407 -0.001239 -0.000205 0.009003 0Cu 2s 0.003281 0.006465 0.000625 0.000281 -0.000438 -0.004231 0Cu 3s 0.001705 -0.074605 -0.018055 -0.016375 -0.003539 0.115190 0Cu 4s -0.029934 0.029521 0.017075 0.015759 0.007511 -0.101772 0Cu 5s 0.515838 -0.380623 -0.138907 -0.039931 -0.029954 0.204069 0Cu 6s -0.918279 -0.443589 -0.031988 0.200725 0.161395 -0.710188 0Cu 1pz -0.019139 0.011211 -0.020380 -0.038973 0.036058 -0.010057 0Cu 1px 0.018644 -0.022712 -0.007605 -0.010600 0.020163 0.054731 0Cu 1py -0.000318 0.016872 0.013270 -0.040716 -0.042746 0.009860 0Cu 2pz 0.071145 -0.040570 0.075225 0.140877 -0.131296 0.037101 0Cu 2px -0.071463 0.083924 0.028365 0.038754 -0.073201 -0.204091 0Cu 2py -0.000237 -0.061325 -0.048686 0.148921 0.155285 -0.037390 0Cu 3pz -0.100656 0.046522 -0.098424 -0.165094 0.160726 -0.051167 0Cu 3px 0.124474 -0.111247 -0.038839 -0.050166 0.087053 0.290296 0Cu 3py 0.007398 0.071505 0.060860 -0.188007 -0.188059 0.058605 0Cu 1dz2 -0.005006 0.001367 -0.053059 0.009766 0.002806 0.005878 0Cu 1dxz -0.021249 -0.015296 0.052751 -0.014771 0.013119 -0.004452 0Cu 1dyz 0.004900 0.034078 -0.056679 -0.007176 0.012934 0.008578 0Cu 1dx2y2 0.039922 0.021950 0.012846 -0.001089 0.009526 -0.000122 0Cu 1dxy -0.006958 -0.041543 -0.038544 -0.013049 -0.008896 -0.019844 0Cu 2dz2 -0.008146 -0.010869 0.008045 -0.010812 0.007274 -0.002981 0Cu 2dxz -0.005612 -0.012469 -0.021698 0.020057 -0.007781 0.004695 0Cu 2dyz -0.007367 -0.009403 -0.011766 0.003570 -0.002946 -0.003019 0Cu 2dx2y2 0.005681 0.018005 -0.007426 -0.000236 -0.013840 -0.001015 0Cu 2dxy 0.024217 0.031087 0.005149 0.010585 0.016300 0.008258 0Cu 3dz2 0.065187 0.054800 0.308851 0.033981 -0.074640 0.026370 0Cu 3dxz 0.158176 0.193677 -0.124809 -0.073090 -0.017812 0.035900 0Cu 3dyz -0.012377 -0.149820 0.621001 0.036213 -0.084880 -0.011404 0Cu 3dx2y2 -0.236649 -0.270620 0.012967 0.017222 0.046783 -0.062449 0Cu 3dxy -0.113179 -0.043415 0.257548 0.009989 -0.086462 0.011097 0Cu 4pz 0.285651 -0.044593 -0.009071 0.465161 -0.314256 0.130511 0Cu 4px -0.583065 0.200818 0.013684 0.159216 -0.140649 -0.161343 0Cu 4py 0.494372 0.130384 0.057676 0.308636 0.420397 -0.005937 0Cu 4dz2 -0.076842 0.088938 -1.209127 0.178149 0.014099 -0.065556 0Cu 4dxz -0.171395 -0.144916 0.236731 -0.359552 0.118518 -0.268736 0Cu 4dyz 0.187698 0.599887 -3.246235 -0.190976 0.621388 0.010518 0Cu 4dx2y2 0.610275 0.605016 -0.269708 -0.166503 0.295282 0.308790 0Cu 4dxy 0.481106 0.459646 -1.228714 -0.383615 -0.241238 0.127260 0Cu 1f0 0.001121 0.000223 -0.003612 0.000374 0.005051 -0.001132 0Cu 1f+1 0.000210 -0.001346 0.002781 0.002972 -0.001662 0.001334 0Cu 1f-1 0.001245 -0.002391 -0.003731 0.008428 0.002923 0.001279 0Cu 1f+2 -0.001554 -0.000062 -0.003694 -0.007270 0.006116 0.001348 0Cu 1f-2 0.000495 -0.003176 0.006751 0.002431 0.005640 0.001432 0Cu 1f+3 -0.002019 -0.000846 0.000325 0.001970 -0.005437 0.001865 0Cu 1f-3 0.001540 -0.000398 -0.004896 0.001058 0.003222 0.001611 1Cu 1s 0.000729 -0.006422 -0.001608 -0.000655 -0.000086 0.009094 1Cu 2s -0.003380 0.006560 0.000768 0.000582 0.000553 -0.004131 1Cu 3s 0.004169 -0.076198 -0.020541 -0.007894 -0.000223 0.116603 1Cu 4s 0.023240 0.030559 0.018796 0.005941 -0.003983 -0.103935 1Cu 5s -0.457104 -0.374579 -0.122297 -0.010369 0.020367 0.210445 1Cu 6s 0.888494 -0.440901 -0.056009 -0.049082 -0.137679 -0.746479 1Cu 1pz -0.017781 -0.011027 0.020457 -0.042119 0.035781 0.003284 1Cu 1px 0.017892 0.022350 0.006893 -0.000234 0.021386 -0.054914 1Cu 1py -0.002143 -0.017443 -0.014615 -0.036185 -0.042412 -0.017958 1Cu 2pz 0.066032 0.039945 -0.075432 0.152713 -0.130238 -0.012644 1Cu 2px -0.068537 -0.082545 -0.025691 0.000124 -0.077794 0.204699 1Cu 2py 0.006460 0.063469 0.053713 0.132040 0.154077 0.066917 1Cu 3pz -0.093038 -0.046482 0.097843 -0.182844 0.158953 0.022808 1Cu 3px 0.119033 0.108845 0.034704 0.004757 0.093920 -0.290807 1Cu 3py -0.001002 -0.074615 -0.068038 -0.164313 -0.186679 -0.095055 1Cu 1dz2 0.003618 -0.003555 -0.053568 -0.009665 -0.002686 0.004612 1Cu 1dxz 0.021837 -0.015548 0.053286 0.013850 -0.013303 -0.003107 1Cu 1dyz -0.006737 0.033763 -0.055990 0.005491 -0.012593 0.011316 1Cu 1dx2y2 -0.039299 0.020019 0.012109 0.000693 -0.009829 0.001317 1Cu 1dxy 0.006771 -0.043335 -0.039320 0.016172 0.009496 -0.015937 1Cu 2dz2 0.008099 -0.009835 0.008353 0.010845 -0.007363 -0.001131 1Cu 2dxz 0.005581 -0.012930 -0.022197 -0.019898 0.007812 0.001025 1Cu 2dyz 0.006106 -0.010940 -0.011947 -0.002634 0.002618 -0.002802 1Cu 2dx2y2 -0.006369 0.018376 -0.007137 0.000741 0.013840 -0.000183 1Cu 2dxy -0.024801 0.031283 0.005787 -0.011898 -0.016558 0.006395 1Cu 3dz2 -0.051417 0.075773 0.309559 -0.041767 0.073308 0.013703 1Cu 3dxz -0.158974 0.196371 -0.122481 0.065638 0.017018 0.056059 1Cu 3dyz 0.041730 -0.121938 0.619392 -0.038723 0.084333 -0.040711 1Cu 3dx2y2 0.235862 -0.262936 0.013718 -0.004809 -0.042740 -0.076476 1Cu 3dxy 0.121102 -0.030369 0.257388 -0.011521 0.085778 -0.001467 1Cu 4pz 0.283721 0.054384 0.013884 0.476112 -0.308302 -0.054301 1Cu 4px -0.557692 -0.191473 -0.001223 0.117575 -0.146630 0.185858 1Cu 4py 0.485120 -0.128164 -0.055021 0.306154 0.418259 0.067253 1Cu 4dz2 0.041473 0.013813 -1.234464 -0.140843 -0.008453 -0.066206 1Cu 4dxz 0.189620 -0.127241 0.230734 0.384311 -0.113794 -0.206825 1Cu 4dyz -0.288368 0.459515 -3.241646 0.211356 -0.604778 0.109435 1Cu 4dx2y2 -0.632785 0.593027 -0.239667 0.102122 -0.299883 0.340727 1Cu 4dxy -0.517563 0.394527 -1.214035 0.361572 0.234917 0.237843 1Cu 1f0 0.001406 -0.000065 0.003635 0.000097 0.004984 0.001237 1Cu 1f+1 -0.000028 0.001257 -0.002834 0.003240 -0.001636 -0.000692 1Cu 1f-1 0.001584 0.002313 0.003612 0.008305 0.002787 0.000392 1Cu 1f+2 -0.001466 0.000300 0.003811 -0.006784 0.006163 -0.002658 1Cu 1f-2 0.000156 0.002920 -0.006729 0.002702 0.005627 -0.000561 1Cu 1f+3 -0.002135 0.000824 -0.000303 0.002334 -0.005397 -0.001601 1Cu 1f-3 0.001763 0.000562 0.004875 0.001215 0.003287 -0.001452 2C 1s -0.002069 0.000622 0.012162 -0.006356 -0.000210 0.003771 2C 2s -0.004091 -0.012146 0.035273 -0.031153 0.001883 0.016635 2C 3s -0.044584 0.082632 -0.438687 -0.032103 -0.022712 0.032307 2C 4s 0.623840 -0.067912 1.407127 1.848273 0.072585 -0.985133 2C 5s -0.492845 2.538810 3.327722 2.815468 -0.262830 -1.057176 2C 1pz 0.049684 -0.095645 -0.130982 -0.136690 0.000448 0.120431 2C 1px -0.024005 0.008139 -0.060390 -0.081267 0.037914 0.101848 2C 1py 0.000741 -0.049761 -0.098435 0.151705 0.019918 -0.095892 2C 2pz 0.413211 -0.082874 0.439392 1.264774 0.080978 -0.784934 2C 2px 0.022945 -0.110909 0.243030 0.359708 -0.086241 -0.287179 2C 2py 0.348335 -0.019994 0.361377 0.533647 -0.021615 -0.243762 2C 3pz -0.095026 0.537072 0.780096 0.548635 -0.011504 -0.108990 2C 3px -0.196307 0.102480 0.039063 -0.069227 0.079362 0.069710 2C 3py 0.039110 0.393360 0.570989 0.861551 -0.074526 -0.292937 2C 1dz2 -0.024769 0.031742 0.036353 0.052061 -0.000007 -0.044022 2C 1dxz -0.001280 -0.016677 0.024393 0.029176 -0.014433 -0.036420 2C 1dyz -0.000398 0.040235 0.039530 0.012263 -0.003663 0.009861 2C 1dx2y2 0.008143 -0.003111 0.015136 0.019810 0.009990 -0.001494 2C 1dxy 0.044906 -0.022307 0.011740 0.007348 -0.013837 0.002302 2C 2dz2 0.268190 -0.080398 -0.003400 0.314555 0.034086 -0.128851 2C 2dxz -0.012024 0.056551 0.089515 0.250819 0.029938 -0.109490 2C 2dyz 0.110627 -0.074480 0.042745 0.300615 -0.004289 -0.172686 2C 2dx2y2 -0.025222 -0.029891 -0.012958 -0.160648 -0.022817 0.151599 2C 2dxy -0.110965 0.086237 0.062365 0.010249 0.000304 -0.017437 2C 1f0 -0.038106 0.038956 0.013389 0.042651 0.010370 -0.018777 2C 1f+1 0.039210 -0.049306 -0.009436 -0.069852 -0.006634 0.048694 2C 1f-1 0.016986 0.026464 0.012927 0.128393 -0.008876 -0.087620 2C 1f+2 -0.004877 0.007543 -0.006097 0.041636 -0.013667 -0.046089 2C 1f-2 -0.019606 0.099517 0.019719 0.138352 -0.022084 -0.074157 2C 1f+3 0.021149 -0.100877 0.006053 -0.045263 0.015665 0.020054 2C 1f-3 -0.019331 0.081164 -0.001632 -0.015029 -0.001368 0.039334 3C 1s 0.003413 0.005660 -0.011923 -0.001836 0.005176 0.005216 3C 2s 0.010809 0.002891 -0.036618 -0.003212 0.027577 0.022093 3C 3s -0.075506 -0.112871 0.424147 0.007727 0.048408 -0.005436 3C 4s -0.102258 0.559789 -1.248816 0.168104 -1.791010 -1.010800 3C 5s -0.801554 3.827066 -2.749356 -0.038261 -2.775381 -1.039125 3C 1pz 0.073334 -0.060644 0.076269 0.009700 -0.126831 -0.122024 3C 1px -0.106215 -0.116686 0.015656 0.027832 -0.057488 -0.045677 3C 1py 0.053236 0.144773 -0.133488 -0.026467 -0.154695 -0.151771 3C 2pz -0.396224 -0.017382 -0.291904 0.138455 -0.437237 -0.209365 3C 2px 0.081236 0.314715 -0.012386 -0.017284 -0.285149 -0.206885 3C 2py 0.117675 -0.098977 0.436644 -0.160700 1.220976 0.883541 3C 3pz -0.147794 0.544041 -0.420753 -0.024016 -0.733717 -0.294890 3C 3px -0.332870 0.282391 -0.316683 0.037282 -0.500660 -0.196279 3C 3py 0.017653 -0.860787 0.594055 -0.014085 0.492272 0.040850 3C 1dz2 -0.038140 -0.037904 0.019633 0.008033 0.044475 0.035522 3C 1dxz 0.035275 0.022362 0.011371 -0.019270 -0.000680 -0.018951 3C 1dyz 0.033131 -0.028637 0.035835 -0.005165 0.011066 -0.020825 3C 1dx2y2 -0.008249 -0.024341 0.041804 0.013901 0.038919 0.039332 3C 1dxy -0.031467 -0.046136 -0.001989 0.014072 0.018554 0.014238 3C 2dz2 0.055950 0.014948 0.027658 -0.056710 0.018969 -0.087560 3C 2dxz -0.056555 -0.031690 -0.045790 0.051560 -0.105093 -0.070062 3C 2dyz 0.055699 0.023386 0.022936 -0.006485 0.227911 0.171205 3C 2dx2y2 0.052588 0.040950 0.019423 -0.109318 0.404745 0.263872 3C 2dxy 0.090760 -0.038734 -0.006166 -0.024594 0.153932 0.095364 3C 1f0 0.024407 0.007534 0.014778 -0.004079 0.083492 0.075113 3C 1f+1 -0.022475 0.105255 0.021156 -0.007865 -0.016608 0.030614 3C 1f-1 0.003652 0.075850 0.006726 -0.019165 -0.068446 -0.050882 3C 1f+2 0.012326 -0.096074 0.009269 0.008166 0.150933 0.099740 3C 1f-2 0.011048 0.025205 -0.004895 -0.010329 -0.032045 -0.036135 3C 1f+3 0.047806 0.046989 0.004857 -0.014533 -0.046512 -0.034905 3C 1f-3 0.035677 0.057737 0.006012 -0.018190 -0.063689 -0.063789 4C 1s -0.014388 0.002149 -0.009899 -0.007391 -0.000404 -0.006095 4C 2s -0.047153 0.004663 -0.034568 -0.030434 -0.000420 -0.014438 4C 3s 0.208840 0.037927 -0.287426 0.578197 0.104869 -0.016849 4C 4s 0.704538 -0.039856 3.676944 -2.526319 -0.729175 0.769392 4C 5s 1.258024 -2.154884 5.402304 -1.509040 0.210115 1.253313 4C 1pz -0.056016 0.219355 0.007179 0.036715 -0.024760 0.065730 4C 1px 0.141845 -0.074784 0.098163 0.004596 -0.049897 -0.035178 4C 1py 0.041115 0.075971 0.031627 -0.062949 -0.000362 0.078126 4C 2pz 0.885027 -0.592460 1.298234 0.364115 0.046077 -0.533701 4C 2px -0.473876 0.272295 0.319957 0.344577 -0.206830 -0.048338 4C 2py 0.282625 -0.143034 0.945685 0.575021 -0.191098 -0.428232 4C 3pz -0.236119 0.687173 5.646199 1.236173 0.165593 -0.179536 4C 3px 0.480926 0.083333 1.198320 0.373557 -0.203654 -0.035432 4C 3py 0.050906 0.383920 3.818518 0.493585 0.047370 0.148719 4C 1dz2 0.002973 0.039879 0.060061 0.089200 -0.023215 -0.053362 4C 1dxz -0.002811 0.018348 0.013969 0.042436 -0.000425 -0.034981 4C 1dyz -0.003604 0.053664 0.064398 0.101736 -0.001546 -0.047279 4C 1dx2y2 -0.027117 -0.011709 -0.051674 -0.042072 0.010955 0.016061 4C 1dxy -0.003045 0.015357 -0.010463 0.002559 0.001610 -0.006823 4C 2dz2 -0.152233 -0.191648 -0.311436 -0.877729 0.125266 0.344615 4C 2dxz -0.730597 0.139043 -0.238174 -0.450268 -0.032906 0.155751 4C 2dyz -0.383505 0.000593 0.167642 -1.110571 -0.031887 0.542141 4C 2dx2y2 0.447624 0.065941 0.649968 0.910741 -0.024550 -0.399608 4C 2dxy 0.005525 0.045876 0.345154 0.119573 -0.106797 -0.008366 4C 1f0 -0.032693 0.028086 -0.016628 0.047467 -0.004272 -0.033543 4C 1f+1 -0.017338 -0.008441 -0.038522 0.028703 -0.006142 -0.027145 4C 1f-1 -0.010639 0.030155 -0.024119 -0.001686 0.007496 0.006227 4C 1f+2 0.019372 -0.012654 0.046548 0.028386 -0.008359 -0.023783 4C 1f-2 -0.004979 -0.006317 0.025409 0.017118 -0.000173 -0.009554 4C 1f+3 0.012383 -0.009299 0.011139 -0.013550 -0.009985 0.003113 4C 1f-3 -0.006247 0.008071 -0.056783 -0.011021 0.031089 0.005772 5C 1s 0.011648 -0.002197 0.006270 -0.002710 0.007596 -0.006648 5C 2s 0.038051 -0.010763 0.022398 -0.007861 0.030669 -0.015996 5C 3s -0.267019 0.008753 0.408506 0.124940 -0.552079 -0.035925 5C 4s 0.004610 0.978194 -3.824990 -0.574938 2.346943 1.031321 5C 5s -0.103400 -0.109386 -5.523011 0.255752 1.399306 1.750054 5C 1pz -0.118569 0.070870 -0.015094 0.017265 0.043386 0.079112 5C 1px 0.200422 0.194220 0.088243 -0.031131 0.022694 0.097944 5C 1py 0.089336 -0.169755 0.007312 0.043710 0.044974 -0.039610 5C 2pz -0.006363 0.020281 -0.838918 0.014095 -0.538456 -0.377502 5C 2px -0.247280 0.079102 -0.463301 -0.193068 0.081207 -0.392264 5C 2py 0.070167 0.022032 1.340598 -0.176554 0.482810 0.457482 5C 3pz -0.327794 1.687897 -3.179719 0.160823 -0.540365 0.395470 5C 3px 0.786035 1.287454 -1.971953 -0.150402 -0.277772 0.127669 5C 3py 0.420785 -2.858687 5.294704 -0.180924 1.374961 -0.145080 5C 1dz2 -0.008704 -0.001686 -0.000815 0.001317 0.019953 0.028756 5C 1dxz -0.019009 0.037623 -0.040940 0.001600 -0.046742 -0.023300 5C 1dyz -0.019953 -0.082679 0.035647 0.007263 0.079072 0.036801 5C 1dx2y2 -0.009640 -0.062579 0.044721 0.022313 0.083695 0.060484 5C 1dxy 0.030677 -0.025463 0.044635 -0.002986 0.075104 0.038622 5C 2dz2 -0.002496 -0.141769 0.338615 -0.017716 0.152196 0.120928 5C 2dxz 0.178767 -0.109217 0.350271 -0.177110 0.746414 0.318731 5C 2dyz -0.145151 0.018363 0.355430 0.083700 -0.706685 -0.495237 5C 2dx2y2 -0.468704 0.311217 -0.416913 0.052608 -0.895795 -0.466964 5C 2dxy -0.206521 -0.058362 -0.153605 0.160656 -0.924654 -0.483059 5C 1f0 0.006171 -0.013569 0.015101 0.009732 0.007067 -0.002227 5C 1f+1 -0.006971 -0.015377 0.034334 0.028731 0.001891 0.007874 5C 1f-1 0.036002 0.041511 -0.001551 -0.017466 -0.048009 -0.040191 5C 1f+2 0.016958 -0.011198 0.004922 -0.012551 0.002453 -0.007596 5C 1f-2 -0.021925 -0.021153 -0.062395 0.001077 -0.025116 -0.017257 5C 1f+3 0.013435 0.011097 0.057866 0.001372 -0.017925 -0.019082 5C 1f-3 -0.005862 0.028716 -0.019269 0.005792 0.021592 0.028485 6C 1s -0.011861 -0.002009 0.006492 0.004125 -0.007653 -0.006229 6C 2s -0.038424 -0.010104 0.023060 0.011319 -0.031033 -0.015047 6C 3s 0.286479 -0.018301 0.395160 -0.126037 0.558570 -0.044926 6C 4s -0.130812 1.129288 -3.765330 0.413962 -2.372011 1.061592 6C 5s 0.053391 -0.092767 -5.515647 -0.565763 -1.402394 1.644938 6C 1pz -0.118489 -0.076435 0.018820 0.033346 0.045706 -0.071514 6C 1px 0.201770 -0.184483 -0.095260 -0.013992 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-0.001253 0.005296 -0.001009 32O 1s -0.011401 0.009353 0.001788 0.003501 0.003030 0.001011 32O 2s -0.041651 0.035170 0.006493 0.011182 0.009814 0.004767 32O 3s 0.363764 -0.329590 -0.051374 -0.061136 -0.057025 -0.063790 32O 4s -0.828145 0.827558 0.116652 0.063305 0.067106 0.202499 32O 5s 0.046005 -0.169217 -0.092411 0.008990 0.017404 -0.074832 32O 1pz 0.024874 -0.070809 0.114112 -0.000526 0.054028 -0.024324 32O 1px -0.121585 0.113033 0.086780 0.032601 0.054171 0.086662 32O 1py 0.137656 -0.101497 -0.007416 -0.056279 -0.055224 -0.027397 32O 2pz -0.017118 0.151538 -0.412422 -0.202186 -0.081161 0.000621 32O 2px 0.345366 -0.278938 -0.205191 -0.108288 -0.072733 -0.145875 32O 2py -0.375555 0.309106 0.031891 0.059989 0.055823 0.082395 32O 3pz 0.028099 0.022807 -0.254030 0.153330 -0.118979 0.003804 32O 3px -0.305130 0.165978 -0.003608 0.107114 0.056137 0.095113 32O 3py -0.109683 0.135191 0.026320 0.069666 0.108580 0.038276 32O 1dz2 -0.000207 -0.001679 0.002156 0.001835 0.000867 0.001447 32O 1dxz 0.004783 -0.002598 -0.003730 -0.001312 -0.001021 0.000370 32O 1dyz -0.001650 -0.001419 0.000930 0.004169 -0.000942 0.000645 32O 1dx2y2 -0.004584 0.002962 -0.000982 0.000439 0.000676 -0.001335 32O 1dxy -0.001314 0.005838 0.001375 0.002387 0.001621 0.001679 32O 2dz2 -0.068043 0.047907 0.069098 -0.013979 0.049279 0.038063 32O 2dxz -0.036870 0.078877 0.028513 0.068430 0.002674 0.050899 32O 2dyz 0.042236 -0.031646 -0.137901 -0.010112 -0.045349 -0.014900 32O 2dx2y2 -0.020749 -0.064684 -0.060443 -0.000067 -0.024852 -0.008785 32O 2dxy -0.094225 0.129224 0.022650 0.041585 0.064566 0.065378 32O 1f0 -0.023471 0.023827 -0.000869 -0.000201 0.001354 0.007201 32O 1f+1 0.016626 -0.015308 -0.005324 -0.003116 -0.001076 -0.005835 32O 1f-1 -0.025820 0.028509 -0.014531 -0.007650 -0.000616 0.006208 32O 1f+2 0.012613 -0.013759 -0.000850 0.001261 -0.000465 -0.004367 32O 1f-2 -0.020278 0.014690 0.026036 0.012016 0.003463 0.006618 32O 1f+3 -0.000225 -0.000115 -0.002679 -0.000130 0.000879 -0.001194 32O 1f-3 0.014826 -0.006019 -0.015432 -0.007559 -0.002766 -0.004009 33O 1s -0.007399 -0.004489 -0.001978 -0.003003 0.001154 -0.003234 33O 2s -0.019960 -0.011109 -0.005363 -0.009393 0.003468 -0.010296 33O 3s 0.019374 -0.001575 0.030362 0.030804 -0.011484 0.038358 33O 4s 0.557188 0.358932 0.223631 0.303012 -0.049248 0.230217 33O 5s 0.646135 -0.048562 -4.147533 -0.680020 0.159099 -0.432442 33O 1pz 0.032690 -0.050462 0.003057 0.075557 0.002297 -0.014659 33O 1px 0.052708 0.023971 0.047212 0.133233 -0.019129 0.120237 33O 1py 0.077597 -0.003693 0.038000 0.095850 -0.006442 0.037172 33O 2pz 0.226568 0.118658 -0.265765 0.021282 0.003912 0.097683 33O 2px -0.308569 -0.159424 0.141714 -0.128751 0.029989 -0.137973 33O 2py -0.033600 -0.016647 -0.127288 -0.021017 -0.006316 0.004894 33O 3pz 0.596567 0.143070 -0.897650 0.238548 -0.120184 0.076415 33O 3px -0.459637 -0.270223 2.166253 0.849939 -0.173271 0.535193 33O 3py 0.446604 0.222529 0.499804 0.437528 -0.022978 0.318524 33O 1dz2 -0.000697 -0.004462 -0.001143 0.005461 0.003213 0.003784 33O 1dxz 0.002951 0.004236 0.000848 -0.002813 0.002529 0.000676 33O 1dyz -0.003034 -0.004654 0.001033 0.003614 -0.002163 -0.000317 33O 1dx2y2 0.000287 0.001185 0.001253 -0.001865 0.002925 -0.001263 33O 1dxy -0.001074 -0.001203 -0.000731 -0.002708 0.000999 -0.002823 33O 2dz2 0.022532 -0.148826 -0.079404 0.346805 0.011154 0.226656 33O 2dxz -0.180435 0.057260 0.295839 -0.014368 0.016538 0.093246 33O 2dyz -0.003713 -0.094328 -0.084534 0.099987 0.018523 0.019228 33O 2dx2y2 0.023686 0.059392 -0.201632 -0.269619 0.045350 -0.189173 33O 2dxy -0.220206 -0.056747 -0.079291 -0.281669 -0.000689 -0.215714 33O 1f0 0.000634 -0.003834 -0.002206 0.002226 0.001139 -0.001486 33O 1f+1 -0.005352 -0.002195 0.012127 -0.001855 0.004935 -0.005199 33O 1f-1 0.002830 0.002162 -0.005607 0.007058 -0.000604 0.002252 33O 1f+2 0.005946 0.009716 -0.003875 -0.009624 0.000633 -0.000530 33O 1f-2 -0.001464 0.001321 0.009543 -0.003198 -0.000008 -0.004071 33O 1f+3 0.006891 0.007029 0.000727 -0.009383 0.000964 -0.007366 33O 1f-3 0.000250 -0.000203 0.000702 0.000861 -0.000835 0.002000 34O 1s 0.006519 -0.005165 0.000530 -0.001487 0.003408 -0.002555 34O 2s 0.016903 -0.012614 0.001657 -0.003755 0.010798 -0.007908 34O 3s -0.020306 0.012032 -0.024883 0.013034 -0.036418 0.023254 34O 4s -0.452152 0.382445 -0.133617 0.021540 -0.333434 0.245104 34O 5s 0.566102 -2.125382 3.882155 -0.241037 0.638639 -0.508093 34O 1pz -0.100850 0.012735 -0.028494 0.044350 -0.104893 0.031292 34O 1px 0.047109 -0.079123 0.023426 0.009723 0.088007 -0.100715 34O 1py 0.069370 -0.013576 0.059518 -0.020752 0.134740 -0.037517 34O 2pz 0.097193 -0.045266 0.051860 -0.062405 0.042164 0.001272 34O 2px -0.186686 0.028794 0.270956 -0.045813 -0.160788 0.180068 34O 2py -0.025652 0.058695 -0.171301 0.016494 -0.026116 -0.032897 34O 3pz -0.252713 0.343692 -0.631798 0.165260 -0.563293 0.252269 34O 3px 0.223161 -0.899317 2.211500 -0.221393 0.677888 -0.448641 34O 3py 0.442151 -0.259796 0.279772 0.077669 0.616134 -0.257939 34O 1dz2 -0.004839 0.004516 0.000275 -0.002566 0.002825 0.000414 34O 1dxz 0.001201 -0.002539 -0.000228 -0.003203 -0.003670 0.002294 34O 1dyz -0.006252 0.004752 0.002179 0.004702 0.000546 0.000971 34O 1dx2y2 0.000753 -0.000877 0.000422 -0.003361 0.001670 -0.004365 34O 1dxy -0.004035 0.008587 0.002262 0.002608 0.007726 -0.002519 34O 2dz2 -0.121763 0.187673 -0.188832 0.009643 0.006152 0.039267 34O 2dxz -0.068264 0.003553 -0.081505 0.040992 -0.331593 0.176957 34O 2dyz -0.177440 0.122378 -0.074260 0.039290 -0.123482 0.103434 34O 2dx2y2 0.029159 -0.167911 0.256457 -0.047465 0.231050 -0.208728 34O 2dxy 0.099245 0.181051 -0.037493 0.035681 0.386194 -0.147807 34O 1f0 0.002697 0.002020 -0.002292 -0.001264 0.006739 -0.000448 34O 1f+1 0.009274 -0.006817 -0.006841 -0.003613 -0.007373 0.002522 34O 1f-1 -0.001567 -0.001509 0.004719 0.001228 -0.001622 0.001631 34O 1f+2 -0.000700 -0.007118 0.004594 0.001110 -0.001990 0.001060 34O 1f-2 0.000697 0.002108 -0.004247 0.001797 0.006630 -0.004066 34O 1f+3 0.001935 -0.007532 -0.003495 0.001034 -0.008209 -0.001938 34O 1f-3 -0.004427 0.001668 0.012120 -0.003768 -0.006897 0.007448 35O 1s -0.002655 0.000294 -0.003107 -0.004338 -0.000345 -0.001931 35O 2s -0.009441 0.001319 -0.007593 -0.013242 -0.000441 -0.006438 35O 3s 0.065921 -0.008985 0.029597 0.032885 0.001008 0.015863 35O 4s -0.185250 -0.006217 0.267185 0.421466 0.023718 0.277957 35O 5s 0.722732 -0.424484 -4.696897 -0.145700 -0.508141 -0.161487 35O 1pz 0.069445 0.008354 0.065806 0.121567 0.011159 0.026032 35O 1px 0.041823 0.031068 -0.088669 -0.109262 -0.016517 -0.083787 35O 1py 0.001899 -0.053699 -0.034006 0.066140 0.020235 0.010781 35O 2pz -0.015999 -0.033275 -0.149458 -0.014841 -0.015231 0.048972 35O 2px -0.076408 -0.082451 -0.215212 0.261947 -0.033845 0.196656 35O 2py -0.003392 0.002487 -0.142609 0.063814 -0.079030 0.080502 35O 3pz 0.576254 0.076927 0.574519 0.594999 -0.067103 0.194641 35O 3px 0.384926 -0.165356 -2.585189 -0.286477 -0.486942 -0.285092 35O 3py 0.363277 0.010851 -0.688111 0.324801 -0.021079 0.152517 35O 1dz2 -0.001692 -0.000737 0.001575 0.002152 0.004639 0.004038 35O 1dxz 0.000754 0.004509 -0.005665 0.005616 0.001531 0.007015 35O 1dyz 0.000357 -0.000749 -0.004234 0.003852 -0.005382 0.003052 35O 1dx2y2 0.004482 -0.000609 0.000466 -0.001442 0.002971 -0.002844 35O 1dxy 0.005090 0.000705 -0.008346 0.003229 -0.002099 0.002561 35O 2dz2 -0.049065 0.004881 0.245759 0.040001 0.082048 0.062129 35O 2dxz 0.272433 0.024062 -0.012714 0.417715 -0.022193 0.250786 35O 2dyz 0.119826 -0.075643 -0.129289 0.073656 -0.091074 -0.011513 35O 2dx2y2 0.091747 0.036481 -0.318340 -0.224954 -0.063903 -0.186652 35O 2dxy 0.202238 -0.036405 -0.420615 0.160363 -0.066831 0.100164 35O 1f0 0.002861 0.001598 0.002900 -0.003463 0.002484 -0.004235 35O 1f+1 0.004629 -0.000659 -0.004525 0.003338 0.001166 0.001736 35O 1f-1 0.003198 0.002138 0.003271 0.003464 0.000464 -0.001509 35O 1f+2 -0.003918 -0.001958 -0.000168 -0.001478 0.002737 -0.000993 35O 1f-2 -0.001970 -0.000849 -0.006023 0.007944 -0.001031 0.007446 35O 1f+3 0.003163 -0.002766 -0.002692 0.003923 0.000460 0.000839 35O 1f-3 0.007921 0.000777 0.002613 0.005187 -0.002631 0.004822 396 397 398 399 400 401 2.32755 2.34208 2.36022 2.36553 2.37254 2.38356 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000183 0.000037 -0.000182 -0.001333 0.000311 -0.009404 0Cu 2s -0.000092 -0.000003 -0.000164 0.000302 -0.000143 0.006241 0Cu 3s 0.002331 0.000487 -0.002777 -0.017652 0.003991 -0.117505 0Cu 4s -0.001510 -0.000962 0.002901 0.015668 -0.002754 0.068909 0Cu 5s -0.006543 -0.011174 -0.031613 -0.043209 -0.009327 0.530611 0Cu 6s -0.004340 0.002778 0.099746 0.130296 -0.071699 0.362383 0Cu 1pz 0.021645 -0.004120 -0.001546 0.000851 0.015628 0.020467 0Cu 1px 0.001843 -0.001680 -0.003307 0.002710 0.002669 -0.054483 0Cu 1py 0.010277 0.003455 0.009014 -0.001340 0.006372 -0.003089 0Cu 2pz -0.083390 0.014649 0.008433 -0.006440 -0.055266 -0.076001 0Cu 2px -0.007910 0.006116 0.014337 -0.010216 -0.009135 0.202557 0Cu 2py -0.037518 -0.012811 -0.038698 0.000788 -0.023054 0.012366 0Cu 3pz 0.141141 -0.014334 -0.036990 0.039636 0.047165 0.103293 0Cu 3px 0.020117 -0.007412 -0.040001 0.014176 0.005045 -0.278690 0Cu 3py 0.046254 0.016916 0.101409 0.038543 0.025443 -0.026013 0Cu 1dz2 0.003336 -0.011486 0.030760 -0.027868 -0.024015 -0.010459 0Cu 1dxz 0.002259 0.020948 0.008369 -0.007472 -0.024635 -0.003352 0Cu 1dyz -0.010108 -0.000946 -0.055434 0.047848 0.033797 -0.004672 0Cu 1dx2y2 0.000703 0.007744 0.009414 -0.027206 -0.024804 0.014208 0Cu 1dxy 0.004015 0.001754 0.005133 0.017655 -0.000009 0.011515 0Cu 2dz2 0.002266 0.003347 -0.026146 0.026568 0.017904 0.004219 0Cu 2dxz -0.003586 -0.008035 0.002353 0.004051 0.012172 0.000793 0Cu 2dyz 0.016128 -0.007466 -0.007827 0.015140 0.012018 -0.001425 0Cu 2dx2y2 0.002230 -0.004323 -0.009908 0.013596 0.014706 -0.002836 0Cu 2dxy 0.002077 -0.003486 -0.018787 0.001020 0.014471 -0.003901 0Cu 3dz2 -0.025378 -0.021514 0.057727 -0.077541 -0.035423 0.025398 0Cu 3dxz 0.016893 -0.041158 -0.055340 -0.003643 0.057311 0.016989 0Cu 3dyz -0.028658 -0.096122 0.418516 -0.418868 -0.292565 0.019140 0Cu 3dx2y2 -0.011788 -0.027142 0.050750 0.034565 0.014903 -0.058348 0Cu 3dxy -0.023591 -0.045637 0.124345 -0.143531 -0.112771 -0.034280 0Cu 4pz -0.055092 -0.040736 0.232495 -0.278879 0.327472 -0.017253 0Cu 4px 0.001005 0.004776 0.237401 0.052821 0.070716 0.083786 0Cu 4py -0.049392 0.012631 -0.424055 -0.346403 0.076977 0.059865 0Cu 4dz2 -0.019040 0.260038 0.000042 0.021431 0.038094 0.180369 0Cu 4dxz 0.088388 -0.034523 0.170741 -0.172680 0.103919 0.166705 0Cu 4dyz 0.141288 0.753018 -0.046162 0.269363 0.777851 0.139236 0Cu 4dx2y2 0.008360 0.125491 0.083532 -0.146281 0.013673 -0.185153 0Cu 4dxy 0.128103 0.279036 -0.276044 -0.275743 0.360446 0.023968 0Cu 1f0 -0.000644 0.001524 0.004033 0.003309 0.002161 -0.000613 0Cu 1f+1 0.002174 -0.002591 0.000202 0.001226 -0.002177 -0.000914 0Cu 1f-1 0.001708 0.003731 0.001228 0.010570 -0.003567 -0.001346 0Cu 1f+2 -0.003993 0.001324 0.004881 -0.002715 0.006242 -0.000236 0Cu 1f-2 -0.000944 -0.006269 0.009623 0.001827 -0.001792 -0.002074 0Cu 1f+3 0.002515 0.000991 -0.005851 -0.000010 -0.002520 0.000221 0Cu 1f-3 -0.000685 0.003527 0.001865 0.004225 0.000978 -0.000237 1Cu 1s -0.000320 -0.000035 0.000197 0.001292 -0.000435 -0.009294 1Cu 2s 0.000183 0.000054 0.000125 -0.000279 0.000226 0.006097 1Cu 3s -0.004045 -0.000388 0.002915 0.017131 -0.005549 -0.116255 1Cu 4s 0.002557 -0.000397 -0.002770 -0.015291 0.003754 0.068654 1Cu 5s 0.012750 -0.010705 0.030386 0.042755 0.014278 0.523925 1Cu 6s 0.008015 0.007058 -0.097677 -0.127192 0.071151 0.366989 1Cu 1pz 0.022733 0.004492 -0.001030 0.003403 0.013439 -0.021234 1Cu 1px 0.002750 0.001583 -0.003329 0.003537 0.002071 0.053890 1Cu 1py 0.009117 -0.003245 0.009921 -0.001945 0.005928 0.002815 1Cu 2pz -0.087423 -0.016046 0.006519 -0.015799 -0.047253 0.078977 1Cu 2px -0.011308 -0.005765 0.014411 -0.013272 -0.006951 -0.200317 1Cu 2py -0.033172 0.012015 -0.042037 0.003153 -0.021487 -0.011318 1Cu 3pz 0.146454 0.016322 -0.034410 0.051097 0.037461 -0.108458 1Cu 3px 0.024952 0.006974 -0.039971 0.018140 0.002462 0.275323 1Cu 3py 0.040088 -0.015694 0.105611 0.034329 0.024069 0.024322 1Cu 1dz2 -0.004308 -0.011590 -0.030312 0.027676 0.022403 -0.012121 1Cu 1dxz -0.001684 0.021408 -0.008211 0.007230 0.026228 -0.003276 1Cu 1dyz 0.009573 -0.003895 0.056214 -0.048365 -0.034036 -0.001227 1Cu 1dx2y2 -0.000894 0.008312 -0.009350 0.027354 0.024836 0.012067 1Cu 1dxy -0.003525 0.000732 -0.003834 -0.019089 0.000390 0.012381 1Cu 2dz2 -0.001834 0.002250 0.025824 -0.025602 -0.016886 0.006529 1Cu 2dxz 0.003274 -0.008200 -0.002409 -0.004133 -0.012451 0.001276 1Cu 2dyz -0.016289 -0.009067 0.007173 -0.014799 -0.012366 -0.000117 1Cu 2dx2y2 -0.002282 -0.004898 0.009455 -0.013262 -0.014221 -0.002456 1Cu 2dxy -0.002266 -0.004076 0.017865 -0.000053 -0.014436 -0.003386 1Cu 3dz2 0.027974 -0.010082 -0.057654 0.070459 0.035306 0.016568 1Cu 3dxz -0.017546 -0.043037 0.054246 0.006322 -0.061974 0.013190 1Cu 3dyz 0.034787 -0.062363 -0.415521 0.411089 0.290253 -0.010783 1Cu 3dx2y2 0.013784 -0.024713 -0.047902 -0.037633 -0.018361 -0.051277 1Cu 3dxy 0.023146 -0.032962 -0.123933 0.140959 0.109365 -0.044400 1Cu 4pz -0.047533 0.040975 0.232693 -0.269413 0.321838 0.022316 1Cu 4px 0.000781 -0.003905 0.235327 0.054867 0.068344 -0.083134 1Cu 4py -0.049596 -0.012186 -0.419899 -0.344571 0.075302 -0.059942 1Cu 4dz2 0.009778 0.245282 -0.006227 0.003147 -0.013166 0.178233 1Cu 4dxz -0.076948 -0.028797 -0.168558 0.172412 -0.095310 0.164277 1Cu 4dyz -0.164392 0.690054 0.038661 -0.203554 -0.732910 0.152892 1Cu 4dx2y2 -0.007874 0.130865 -0.086469 0.164850 -0.003363 -0.198387 1Cu 4dxy -0.146814 0.255757 0.272869 0.293299 -0.337346 0.021693 1Cu 1f0 -0.000605 -0.001413 0.004034 0.003219 0.002115 0.000446 1Cu 1f+1 0.002118 0.002525 0.000135 0.001301 -0.001973 0.000906 1Cu 1f-1 0.001726 -0.003610 0.001169 0.010016 -0.003346 0.001076 1Cu 1f+2 -0.003906 -0.001229 0.004924 -0.002552 0.005902 0.000275 1Cu 1f-2 -0.001009 0.006043 0.009367 0.002195 -0.001438 0.002196 1Cu 1f+3 0.002488 -0.000979 -0.005862 -0.000136 -0.002413 -0.000238 1Cu 1f-3 -0.000606 -0.003356 0.001915 0.003993 0.000856 0.000128 2C 1s -0.003216 -0.003116 -0.000511 -0.001803 -0.000715 0.000862 2C 2s -0.003408 -0.012975 -0.001193 -0.002188 -0.003413 0.001657 2C 3s 0.138786 0.074615 0.020581 0.025370 0.066037 -0.187300 2C 4s -0.569824 0.181534 -0.041252 0.162940 -0.335665 1.071032 2C 5s -1.041289 0.276192 0.022206 -0.392366 0.266412 -0.100967 2C 1pz 0.139486 -0.046508 0.008282 0.102017 -0.046529 -0.036380 2C 1px 0.111170 -0.077186 0.012112 0.051349 0.001655 -0.037254 2C 1py -0.014824 0.136046 0.016669 -0.013170 0.073108 -0.097990 2C 2pz -0.272110 0.128003 -0.147415 0.172830 -0.227132 0.734012 2C 2px -0.016973 0.048789 0.165847 -0.159058 -0.147177 0.252567 2C 2py 0.071154 0.041524 0.173498 0.072805 0.039157 0.146018 2C 3pz -0.270841 0.038478 -0.012258 0.010282 -0.055631 0.033460 2C 3px 0.003172 -0.094342 0.024346 0.058622 0.040126 -0.000203 2C 3py -0.191702 0.219791 0.047256 -0.060426 0.134063 -0.116160 2C 1dz2 -0.064845 0.024825 -0.051682 -0.014675 0.015893 0.031120 2C 1dxz -0.030561 0.024518 0.033190 -0.085534 -0.010688 0.001345 2C 1dyz -0.007456 -0.017836 0.000512 0.024821 -0.002977 0.021775 2C 1dx2y2 0.020585 -0.000637 -0.022526 0.023840 0.002563 0.008948 2C 1dxy 0.017173 -0.010127 0.062816 -0.060245 -0.055833 0.018111 2C 2dz2 0.069137 -0.075184 0.091491 0.139985 -0.318217 0.318396 2C 2dxz 0.070497 0.064641 -0.027369 0.247627 0.201674 -0.048281 2C 2dyz -0.004285 0.060918 0.044944 -0.116108 0.000300 0.066033 2C 2dx2y2 0.216222 -0.358328 0.072232 0.125958 -0.428068 0.404086 2C 2dxy -0.048990 -0.126383 -0.358152 0.422368 -0.049049 0.345452 2C 1f0 -0.005057 0.005284 -0.035368 0.039792 0.034194 0.015875 2C 1f+1 0.044992 -0.071151 0.012798 0.023799 -0.117684 0.087531 2C 1f-1 -0.068762 0.056283 -0.001840 -0.030461 0.019545 0.014986 2C 1f+2 -0.054265 0.066449 0.014022 -0.077603 0.032303 -0.035778 2C 1f-2 -0.065562 0.059245 0.028068 -0.078762 0.030418 -0.012973 2C 1f+3 0.067710 -0.011073 0.015952 0.014472 0.020441 -0.034878 2C 1f-3 0.010084 -0.060504 -0.010448 0.043614 -0.052441 0.053094 3C 1s -0.003369 0.003150 0.002621 -0.000046 -0.000892 -0.000219 3C 2s -0.007664 0.013276 0.002066 -0.001255 -0.002973 -0.000842 3C 3s 0.078177 -0.072045 -0.064217 0.002636 0.033242 -0.161030 3C 4s 0.002747 -0.208707 0.020918 0.009883 -0.113980 1.045125 3C 5s -0.562781 -0.291044 1.010511 0.216041 -0.227463 -0.048647 3C 1pz 0.038122 -0.132787 0.028300 0.043898 0.056659 -0.079171 3C 1px -0.027001 -0.056767 -0.016626 0.032757 -0.033819 -0.000247 3C 1py -0.086053 -0.076082 0.173225 0.053645 0.016222 0.040167 3C 2pz 0.162798 -0.044420 0.007531 0.070149 -0.101847 0.308919 3C 2px -0.021166 -0.018066 -0.168510 0.246156 0.020672 0.169996 3C 2py -0.076340 0.160293 0.009709 0.126205 0.034728 -0.668721 3C 3pz 0.002318 -0.197014 0.168104 0.099226 0.035831 -0.063307 3C 3px -0.051143 -0.134704 0.093520 0.063912 -0.104573 -0.013243 3C 3py 0.144131 0.002023 -0.084497 0.009377 0.082530 0.003788 3C 1dz2 0.008423 0.009104 0.019168 -0.020983 -0.039454 0.000674 3C 1dxz -0.011156 0.000959 -0.030704 0.062929 0.036262 -0.006814 3C 1dyz -0.009386 -0.019763 -0.012405 0.026310 0.034534 -0.039684 3C 1dx2y2 0.031819 0.036183 -0.108148 0.031809 0.001327 0.011192 3C 1dxy 0.025342 -0.003155 0.025118 -0.041882 -0.013850 -0.015017 3C 2dz2 -0.149538 -0.254180 0.130389 0.492171 0.263431 -0.354535 3C 2dxz 0.071752 -0.272343 0.464039 -0.008441 0.028863 -0.258454 3C 2dyz -0.015687 -0.003428 0.071384 -0.008832 -0.119779 -0.081430 3C 2dx2y2 -0.120335 0.072864 0.283100 -0.224943 -0.054342 -0.192624 3C 2dxy 0.044982 0.057330 -0.063792 0.059896 0.178027 -0.110681 3C 1f0 0.024458 0.064254 -0.064965 -0.044460 0.009589 0.001760 3C 1f+1 -0.026481 0.044054 -0.013522 -0.041396 -0.047286 0.054253 3C 1f-1 -0.044237 -0.041385 0.050307 0.023838 -0.001748 -0.006945 3C 1f+2 0.017556 0.071848 -0.113030 -0.017542 -0.002736 0.004394 3C 1f-2 -0.006166 -0.057819 0.085936 0.023009 0.028135 -0.060621 3C 1f+3 0.016670 0.014352 -0.051614 0.010867 0.054527 0.017112 3C 1f-3 -0.020425 -0.064577 0.057064 0.084137 0.049685 -0.052770 4C 1s -0.006594 -0.007354 -0.000127 -0.003360 -0.002872 0.008058 4C 2s -0.016575 -0.024893 0.000323 -0.006710 -0.009905 0.021918 4C 3s -0.079917 0.457702 -0.000682 0.169773 -0.054552 0.086788 4C 4s 1.017796 -1.927910 -0.070259 -1.187382 0.923937 -1.395760 4C 5s 1.113242 -1.339661 -0.065126 0.028016 0.080877 -0.887268 4C 1pz -0.028834 0.074877 -0.009759 -0.074511 0.083256 -0.114751 4C 1px -0.065006 0.096053 -0.020497 -0.054908 0.005906 0.019252 4C 1py -0.022313 0.045550 0.002818 -0.053136 0.056591 -0.101366 4C 2pz -0.007189 -0.391106 -0.154260 0.053922 0.095276 0.355302 4C 2px 0.358908 -0.257943 0.456650 -0.285406 -0.356907 0.063263 4C 2py 0.147857 -0.373033 0.056859 -0.002506 -0.246943 0.482558 4C 3pz -0.622575 -0.364243 0.046167 0.028619 0.128737 -0.272483 4C 3px -0.066477 0.004485 0.015424 -0.173532 -0.286641 0.003422 4C 3py -0.284565 -0.361509 -0.062654 -0.033365 -0.086467 -0.264030 4C 1dz2 -0.050526 0.035924 0.012449 -0.041536 0.032329 -0.010796 4C 1dxz -0.048545 0.024731 -0.010611 -0.012824 0.021567 -0.018170 4C 1dyz -0.043998 -0.012269 -0.004263 0.010201 -0.045318 0.095121 4C 1dx2y2 0.009493 -0.001608 0.015685 0.006364 0.014598 -0.038504 4C 1dxy -0.031623 -0.005643 -0.018055 0.020734 -0.008204 0.023131 4C 2dz2 -0.107795 -0.216116 0.010661 -0.177235 -0.191288 -0.019971 4C 2dxz -0.020966 -0.121114 -0.080646 0.135373 0.018680 0.133177 4C 2dyz 0.033625 -0.252958 -0.105587 -0.104723 0.280463 -0.454339 4C 2dx2y2 0.142999 0.061409 -0.116372 0.332054 0.041013 0.197087 4C 2dxy 0.192231 -0.108494 0.251319 -0.181740 -0.139795 -0.045237 4C 1f0 -0.031826 -0.000332 -0.041159 0.018205 -0.030856 0.070606 4C 1f+1 -0.006779 -0.006643 -0.000316 -0.010834 -0.041985 0.062990 4C 1f-1 -0.022670 0.016439 -0.010715 -0.003206 0.017156 -0.018349 4C 1f+2 -0.009860 0.000207 -0.008533 -0.015147 -0.017201 0.014414 4C 1f-2 0.002616 0.015537 0.040183 -0.024131 -0.000645 0.001008 4C 1f+3 0.008138 0.003031 -0.001271 -0.020037 0.002773 -0.023264 4C 1f-3 -0.006839 -0.012617 0.022271 0.023780 -0.001513 0.013143 5C 1s -0.005273 0.006789 0.005470 -0.000739 -0.000937 0.007671 5C 2s -0.014822 0.023210 0.011562 -0.003079 -0.003786 0.021501 5C 3s 0.023168 -0.459580 -0.121789 -0.041324 -0.034532 -0.072603 5C 4s 0.261865 2.011065 0.826849 0.435310 0.344461 -0.477461 5C 5s 0.547032 1.397234 -0.528902 -0.022544 0.171030 -0.168804 5C 1pz -0.030701 -0.035590 0.068904 0.035356 0.000185 -0.101548 5C 1px 0.025940 0.015653 0.000366 -0.010961 0.025998 -0.071178 5C 1py 0.056764 0.104205 -0.120320 -0.028725 -0.016025 0.129041 5C 2pz 0.257553 0.298550 -0.025341 -0.190613 -0.160056 0.603242 5C 2px -0.242650 0.177252 -0.274911 0.439876 0.383990 0.234694 5C 2py -0.299723 -0.444820 -0.024583 -0.041829 0.019653 -0.681395 5C 3pz -0.201938 0.328123 0.116919 0.000497 -0.219545 -0.067516 5C 3px -0.239047 0.253630 -0.030245 0.014721 0.234916 -0.012714 5C 3py 0.359721 -0.343547 -0.334616 -0.193909 0.325710 -0.017752 5C 1dz2 -0.009392 0.019846 -0.035710 -0.021816 -0.004328 -0.000468 5C 1dxz 0.009292 -0.005930 0.023918 -0.022507 -0.002889 0.018201 5C 1dyz 0.029054 -0.014634 0.009691 0.013619 0.023926 -0.070174 5C 1dx2y2 0.029303 0.037276 -0.048663 -0.042753 -0.014536 -0.006116 5C 1dxy -0.007971 0.008305 -0.031705 0.009994 -0.003887 -0.027625 5C 2dz2 -0.049862 -0.100636 0.231591 -0.082861 -0.078825 -0.111708 5C 2dxz -0.281430 0.074583 -0.007140 0.252218 0.207471 -0.287966 5C 2dyz 0.030832 -0.257028 -0.084265 -0.101338 -0.080153 0.272182 5C 2dx2y2 0.230801 -0.204771 -0.098615 0.144602 0.058946 0.109498 5C 2dxy 0.263593 -0.150191 -0.324845 0.167433 0.145785 0.260812 5C 1f0 0.006777 0.018204 -0.010817 -0.003127 -0.014067 0.022869 5C 1f+1 0.013207 0.005912 -0.007232 0.012429 -0.024179 0.013107 5C 1f-1 -0.017431 -0.001924 -0.007433 -0.014274 -0.001913 0.020442 5C 1f+2 -0.001236 0.017132 -0.031706 0.004063 0.009180 0.025207 5C 1f-2 0.018986 -0.002866 0.016074 -0.025016 0.004622 0.002240 5C 1f+3 -0.015265 -0.000837 -0.012213 0.009082 -0.004682 0.022088 5C 1f-3 0.004621 -0.001198 -0.018822 0.061927 0.008851 -0.039386 6C 1s 0.005349 0.006936 -0.005665 0.001075 0.001057 0.007529 6C 2s 0.015040 0.023695 -0.012331 0.004342 0.004284 0.021125 6C 3s -0.017072 -0.466645 0.134983 0.005145 0.010861 -0.075095 6C 4s -0.310212 2.039756 -0.859710 -0.285815 -0.233104 -0.459666 6C 5s -0.610942 1.392525 0.502821 0.143778 -0.075804 -0.145377 6C 1pz -0.032320 0.034123 0.065477 0.039612 0.003281 0.102168 6C 1px 0.030870 -0.013433 -0.000047 -0.006623 0.026539 0.071001 6C 1py 0.058197 -0.103410 -0.114668 -0.038062 -0.022920 -0.130181 6C 2pz 0.273511 -0.315957 -0.014159 -0.215640 -0.185902 -0.595314 6C 2px -0.272516 -0.119017 -0.269380 0.395971 0.368946 -0.259800 6C 2py -0.315429 0.453531 -0.047709 0.020932 0.077887 0.681850 6C 3pz -0.187293 -0.342732 0.109654 -0.026686 -0.248305 0.083211 6C 3px -0.227512 -0.232420 -0.037676 -0.004522 0.213686 0.028004 6C 3py 0.337599 0.354889 -0.321121 -0.147284 0.374985 -0.008291 6C 1dz2 0.008790 0.019635 0.038510 0.015892 -0.001685 -0.000062 6C 1dxz -0.009610 -0.005466 -0.022140 0.018959 -0.000043 0.017459 6C 1dyz -0.028895 -0.014145 -0.011617 -0.010144 -0.020652 -0.068929 6C 1dx2y2 -0.029436 0.038574 0.048758 0.040005 0.011177 -0.006445 6C 1dxy 0.007454 0.006962 0.031878 -0.009688 0.004184 -0.026293 6C 2dz2 0.049611 -0.089180 -0.234086 0.073030 0.078133 -0.123195 6C 2dxz 0.288432 0.057615 0.015716 -0.256634 -0.222574 -0.273491 6C 2dyz -0.021513 -0.267106 0.094423 0.080117 0.065226 0.271166 6C 2dx2y2 -0.227342 -0.217479 0.093259 -0.117131 -0.029581 0.121347 6C 2dxy -0.266904 -0.145919 0.323128 -0.164494 -0.148076 0.266276 6C 1f0 0.006919 -0.017833 -0.010815 -0.002929 -0.014396 -0.023045 6C 1f+1 0.012664 -0.007002 -0.006964 0.012538 -0.024146 -0.012771 6C 1f-1 -0.017530 0.003352 -0.009900 -0.007955 0.004863 -0.020204 6C 1f+2 -0.001505 -0.016235 -0.030407 0.000747 0.007787 -0.025609 6C 1f-2 0.019371 0.001095 0.015463 -0.023740 0.006381 -0.001849 6C 1f+3 -0.016796 0.001222 -0.012901 0.010166 -0.002185 -0.022223 6C 1f-3 0.004544 0.002521 -0.018364 0.058771 0.006850 0.036441 7C 1s 0.006567 -0.007216 0.000377 0.002980 0.002816 0.007778 7C 2s 0.016471 -0.024505 0.000645 0.005249 0.009565 0.021260 7C 3s 0.072913 0.456465 -0.018100 -0.125911 0.079400 0.081685 7C 4s -0.973028 -1.930922 0.118403 1.012779 -1.046111 -1.363783 7C 5s -1.075994 -1.344276 0.089364 -0.138189 -0.194386 -0.893139 7C 1pz -0.025659 -0.073055 -0.002099 -0.084767 0.077372 0.113759 7C 1px -0.071240 -0.100170 -0.019503 -0.056599 -0.002118 -0.017455 7C 1py -0.022160 -0.046381 0.007203 -0.058482 0.051886 0.100183 7C 2pz -0.026359 0.408856 -0.189915 0.122580 0.164830 -0.355022 7C 2px 0.363320 0.207090 0.445513 -0.250104 -0.361487 -0.062972 7C 2py 0.136218 0.362667 0.041630 0.034797 -0.228236 -0.474395 7C 3pz -0.658081 0.369041 0.057323 0.087355 0.176621 0.253354 7C 3px -0.066880 -0.038568 0.016602 -0.162235 -0.284838 0.010619 7C 3py -0.302117 0.350523 -0.051905 0.002665 -0.061360 0.252876 7C 1dz2 0.050577 0.036316 -0.010055 0.034641 -0.037853 -0.010446 7C 1dxz 0.049547 0.023791 0.011590 0.010743 -0.025428 -0.017655 7C 1dyz 0.045716 -0.010972 0.001155 -0.004581 0.050831 0.092741 7C 1dx2y2 -0.009566 -0.001829 -0.011911 -0.011855 -0.021568 -0.037511 7C 1dxy 0.030381 -0.006879 0.018415 -0.022331 0.008443 0.023505 7C 2dz2 0.098827 -0.212156 -0.018920 0.213900 0.194389 -0.057802 7C 2dxz 0.023449 -0.115713 0.065054 -0.127070 0.032263 0.151381 7C 2dyz -0.030088 -0.257991 0.112453 0.086706 -0.296647 -0.439526 7C 2dx2y2 -0.123841 0.054077 0.124144 -0.348173 -0.047025 0.223533 7C 2dxy -0.195418 -0.096297 -0.243110 0.137029 0.143507 -0.040533 7C 1f0 -0.032445 0.000446 -0.038921 0.012868 -0.036556 -0.068012 7C 1f+1 -0.006330 0.004935 -0.000207 -0.014001 -0.044666 -0.058960 7C 1f-1 -0.021862 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-0.136810 0.285454 0.130685 -0.094013 33O 2dxz -0.087422 -0.094181 0.044798 0.019976 -0.167537 -0.175378 33O 2dyz 0.042845 -0.003946 -0.017624 0.075849 -0.054044 -0.037294 33O 2dx2y2 -0.014067 0.140371 -0.057313 -0.076691 0.113120 0.083737 33O 2dxy -0.033734 0.080739 -0.094927 0.057462 0.103763 0.045739 33O 1f0 -0.000834 0.000136 0.003117 0.000929 0.001610 -0.000097 33O 1f+1 0.002147 -0.000763 0.000280 0.003680 0.001447 0.001632 33O 1f-1 -0.002391 -0.003558 -0.003060 0.002223 0.000870 -0.003263 33O 1f+2 0.001077 0.005496 -0.000779 0.003625 -0.000955 -0.002355 33O 1f-2 -0.000235 -0.004608 -0.001221 0.000377 0.003267 0.004453 33O 1f+3 0.002948 0.001068 0.001412 -0.000230 0.001800 0.005328 33O 1f-3 -0.001429 0.000056 -0.003649 -0.000014 0.000697 0.000289 34O 1s -0.003571 -0.000052 0.000906 0.002449 -0.000283 0.003162 34O 2s -0.009540 0.000871 0.003226 0.007086 -0.000790 0.010870 34O 3s 0.025825 -0.023356 -0.025841 -0.030277 0.000400 -0.069785 34O 4s 0.098371 0.219412 0.130797 -0.080946 -0.048497 0.061621 34O 5s -0.206213 -1.033370 -0.486065 0.748764 0.325586 -0.203532 34O 1pz 0.058902 0.007606 -0.013858 -0.062708 -0.059541 -0.016349 34O 1px 0.010940 -0.050232 0.006506 -0.005695 -0.002671 0.040997 34O 1py -0.069877 -0.011595 0.118766 0.055419 0.010521 0.036467 34O 2pz -0.040162 -0.002225 0.015184 0.048198 0.051350 0.005907 34O 2px 0.012432 -0.005386 -0.068843 0.049288 0.028482 -0.090543 34O 2py 0.045368 0.016383 -0.047638 -0.122270 -0.057508 0.001670 34O 3pz 0.142657 0.239563 0.240799 -0.289630 -0.231109 -0.054086 34O 3px -0.018703 -0.704730 0.357665 0.310066 0.395114 0.160197 34O 3py -0.167078 -0.147651 -0.211730 0.120876 -0.104093 -0.094354 34O 1dz2 0.001689 -0.001540 0.000766 -0.005154 -0.003855 -0.000528 34O 1dxz -0.001477 -0.000517 0.001539 -0.004768 -0.002282 -0.003469 34O 1dyz 0.001790 0.001276 -0.000340 0.002820 0.000867 0.003505 34O 1dx2y2 -0.000398 0.000246 0.001291 -0.003292 -0.000531 0.003924 34O 1dxy 0.002645 0.000332 0.000033 -0.004251 -0.000827 0.001084 34O 2dz2 -0.012212 0.049047 0.082373 -0.110980 -0.126905 0.003418 34O 2dxz 0.082447 0.113343 -0.003706 -0.150546 -0.111052 -0.078941 34O 2dyz 0.005991 0.041916 0.065684 -0.003581 0.001066 0.014342 34O 2dx2y2 -0.012894 -0.142906 0.152939 -0.033437 0.004334 0.105741 34O 2dxy -0.107604 -0.083085 0.231830 -0.139909 -0.120593 0.021310 34O 1f0 -0.001271 -0.003730 -0.000507 -0.000860 -0.001761 0.000290 34O 1f+1 -0.001087 0.004735 0.001792 -0.001794 0.001829 0.001161 34O 1f-1 0.000113 -0.002713 -0.003730 0.002512 -0.000383 -0.003169 34O 1f+2 0.001286 -0.003184 0.001817 -0.003311 -0.002532 -0.002308 34O 1f-2 -0.000316 -0.000724 0.000447 -0.000080 -0.003008 0.002540 34O 1f+3 0.000887 0.003636 0.003025 0.001727 0.000062 0.002057 34O 1f-3 0.000110 -0.001689 0.003417 -0.003836 0.001122 -0.006376 35O 1s -0.005825 -0.001763 0.001642 -0.003483 -0.001047 0.003714 35O 2s -0.017427 -0.005804 0.004669 -0.008571 -0.002734 0.012066 35O 3s 0.067642 0.033775 -0.016173 0.003631 0.000887 -0.069633 35O 4s 0.059461 -0.109202 -0.091194 0.349947 0.104100 -0.015392 35O 5s 0.799648 0.907821 0.628633 -0.851677 -0.105631 0.312052 35O 1pz 0.065166 -0.008967 -0.014167 0.127240 -0.071017 -0.023798 35O 1px -0.007822 0.011296 0.012015 -0.048977 -0.005201 0.025431 35O 1py -0.005921 -0.008861 -0.042793 0.102844 0.015647 0.014024 35O 2pz -0.068959 0.004312 0.065873 -0.161991 0.037738 0.033664 35O 2px 0.151087 0.079985 0.041620 0.104683 -0.002233 -0.036757 35O 2py 0.055580 0.049803 0.045836 -0.056353 -0.024236 -0.036123 35O 3pz 0.252091 -0.184377 -0.209116 0.108003 0.136027 0.049894 35O 3px 0.351467 0.661132 0.203779 -0.718331 0.003948 0.395879 35O 3py 0.214570 0.097585 -0.124742 0.039057 0.282925 0.109976 35O 1dz2 -0.003135 0.000942 0.004859 -0.002050 -0.005560 -0.003797 35O 1dxz -0.003379 -0.002317 0.004449 -0.002939 -0.001691 -0.000759 35O 1dyz -0.003502 0.000084 -0.000131 -0.002018 -0.003128 -0.002278 35O 1dx2y2 -0.000560 -0.002377 0.004445 -0.005556 0.000236 0.003045 35O 1dxy -0.002299 -0.004121 -0.002221 -0.004110 0.000500 -0.000297 35O 2dz2 -0.075176 -0.033807 0.095775 -0.027521 -0.167352 -0.097452 35O 2dxz 0.071461 -0.143458 0.134812 -0.029159 -0.119666 -0.027179 35O 2dyz 0.027900 -0.030498 0.076162 -0.056939 -0.065280 0.042459 35O 2dx2y2 0.039673 0.109691 0.138853 -0.268401 -0.051735 0.100257 35O 2dxy 0.042399 -0.037171 -0.022791 -0.040417 0.020715 0.000788 35O 1f0 0.004620 -0.000848 0.005793 -0.002206 -0.001076 0.001923 35O 1f+1 -0.004809 -0.003797 0.002117 -0.001466 0.002209 0.001583 35O 1f-1 -0.002668 -0.006649 0.002167 -0.003818 0.002057 0.005339 35O 1f+2 -0.001182 0.001305 0.001127 0.003233 0.001822 0.000712 35O 1f-2 -0.005993 0.001224 0.000368 -0.001179 -0.006689 -0.005836 35O 1f+3 -0.006453 -0.002410 -0.002547 -0.000018 -0.003293 -0.004490 35O 1f-3 -0.006209 -0.009233 -0.002277 -0.005217 0.000587 -0.000479 402 403 404 405 406 407 2.38634 2.40481 2.40606 2.40616 2.41518 2.41728 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.001610 -0.002140 -0.000794 -0.002537 0.000632 -0.004619 0Cu 2s 0.001012 0.001071 -0.000257 0.002135 -0.000530 0.004719 0Cu 3s -0.020210 -0.027330 -0.011219 -0.030966 0.007699 -0.054874 0Cu 4s 0.012218 0.019997 0.016766 0.012294 -0.004373 0.020917 0Cu 5s 0.141936 0.069127 -0.038319 0.140417 -0.024694 0.407188 0Cu 6s 0.059683 0.117828 0.209728 -0.104218 0.063463 -0.367359 0Cu 1pz 0.003622 -0.017325 -0.004577 0.003772 -0.032598 0.002604 0Cu 1px -0.008042 -0.011355 0.007440 -0.006650 -0.009833 -0.004480 0Cu 1py -0.006465 0.002623 -0.058464 0.025180 0.001729 -0.016011 0Cu 2pz -0.013415 0.061382 0.020162 -0.015054 0.125765 -0.008045 0Cu 2px 0.029848 0.041859 -0.026341 0.025090 0.038509 0.016148 0Cu 2py 0.024454 -0.012774 0.217645 -0.098716 -0.008973 0.061598 0Cu 3pz 0.018361 -0.054523 -0.056058 0.031221 -0.213229 -0.004367 0Cu 3px -0.040426 -0.053704 0.023988 -0.038579 -0.070864 -0.018493 0Cu 3py -0.037092 0.044205 -0.297092 0.180407 0.036626 -0.102930 0Cu 1dz2 0.003462 0.024260 -0.007576 -0.020426 0.006142 -0.004968 0Cu 1dxz -0.020558 -0.031332 0.013898 0.019832 -0.044558 -0.024273 0Cu 1dyz 0.000934 -0.023342 0.014238 0.006115 -0.010486 -0.005197 0Cu 1dx2y2 -0.012519 -0.005675 0.010570 0.008802 -0.033535 0.029758 0Cu 1dxy 0.009015 -0.006438 -0.029854 0.039910 0.006747 -0.013029 0Cu 2dz2 -0.010494 -0.001620 -0.001677 0.007617 -0.003689 -0.015273 0Cu 2dxz 0.004435 0.012090 -0.003024 -0.020413 0.022619 -0.003678 0Cu 2dyz 0.008656 0.022787 -0.012816 -0.005308 0.004561 -0.005434 0Cu 2dx2y2 -0.001013 0.006582 -0.008235 -0.000934 0.016278 0.013063 0Cu 2dxy -0.004802 0.008209 0.004949 -0.018306 -0.013443 0.016034 0Cu 3dz2 0.083896 -0.138066 0.052889 0.060346 -0.024105 0.122099 0Cu 3dxz 0.056757 0.072887 -0.047999 0.027322 0.097035 0.155659 0Cu 3dyz 0.062057 -0.114813 0.057599 0.040651 0.033544 0.057985 0Cu 3dx2y2 0.076617 -0.011079 0.018055 -0.024182 0.074097 -0.244935 0Cu 3dxy 0.029664 -0.075132 0.119947 -0.092395 0.052800 -0.027417 0Cu 4pz -0.006451 -0.215748 0.212468 -0.221317 0.307655 0.194232 0Cu 4px -0.011009 -0.035287 0.045278 0.033477 0.172015 -0.072606 0Cu 4py 0.025235 -0.127652 0.062576 -0.324153 -0.307333 0.187841 0Cu 4dz2 -0.476092 0.376282 -0.221824 -0.130849 0.237080 -0.067167 0Cu 4dxz 0.015102 -0.207044 0.217148 0.009575 -0.138766 -0.039795 0Cu 4dyz -1.092356 0.643431 -0.083343 -0.440268 0.889220 0.182616 0Cu 4dx2y2 -0.358230 -0.010788 0.127069 -0.204336 0.092472 0.257779 0Cu 4dxy -0.471774 -0.063632 -0.231608 -0.350167 0.144130 0.281290 0Cu 1f0 -0.001717 0.002837 0.002379 0.004167 0.000991 -0.002359 0Cu 1f+1 0.002478 0.001230 -0.000528 0.002541 -0.002452 -0.000739 0Cu 1f-1 -0.002704 0.008661 -0.000347 0.002596 -0.004743 -0.002588 0Cu 1f+2 -0.001933 -0.002609 0.003973 0.002180 0.005375 0.001375 0Cu 1f-2 0.005417 -0.000330 0.004408 0.006333 0.001236 -0.001607 0Cu 1f+3 -0.000237 0.001003 -0.003221 -0.003533 -0.004383 0.001533 0Cu 1f-3 -0.003292 0.003052 -0.000400 0.003301 0.002508 -0.000727 1Cu 1s -0.001514 -0.001331 -0.002542 0.002160 -0.000549 0.004579 1Cu 2s 0.000953 0.000347 0.001309 -0.002105 0.000462 -0.004645 1Cu 3s -0.019014 -0.017509 -0.032393 0.025896 -0.006689 0.054463 1Cu 4s 0.011268 0.017442 0.023701 -0.006504 0.003969 -0.020989 1Cu 5s 0.146048 0.016914 0.074165 -0.155452 0.023388 -0.399316 1Cu 6s 0.052383 0.162128 0.106909 0.160073 -0.072185 0.360206 1Cu 1pz -0.001977 0.018060 0.001896 0.001508 -0.032176 0.001424 1Cu 1px 0.008709 0.006552 -0.000298 -0.012724 -0.011217 -0.006529 1Cu 1py 0.006149 0.019162 0.026539 0.053688 0.002425 -0.016058 1Cu 2pz 0.007249 -0.065287 -0.008112 -0.009597 0.124233 -0.003478 1Cu 2px -0.032338 -0.024033 0.000002 0.046475 0.043716 0.023894 1Cu 2py -0.023266 -0.070685 -0.095118 -0.204138 -0.011720 0.061741 1Cu 3pz -0.009593 0.071128 0.019617 0.050646 -0.211376 -0.012152 1Cu 3px 0.043877 0.029286 0.010617 -0.056539 -0.078473 -0.030288 1Cu 3py 0.035384 0.091279 0.096243 0.317527 0.041685 -0.102848 1Cu 1dz2 0.008651 0.027454 -0.014085 -0.002252 -0.006297 0.007490 1Cu 1dxz -0.017928 -0.035338 0.019211 0.011052 0.044794 0.021077 1Cu 1dyz -0.005304 -0.019255 0.010486 0.016587 0.011061 0.001862 1Cu 1dx2y2 -0.009265 -0.005280 0.012773 0.003606 0.032626 -0.031057 1Cu 1dxy 0.008490 -0.027981 0.002446 -0.041515 -0.005408 0.011654 1Cu 2dz2 -0.014108 -0.005141 0.003501 -0.004980 0.003314 0.014299 1Cu 2dxz 0.003313 0.018275 -0.013579 0.005193 -0.022782 0.005214 1Cu 2dyz 0.007486 0.019781 -0.008476 -0.015754 -0.005573 0.007945 1Cu 2dx2y2 -0.003163 0.006036 -0.005937 -0.008557 -0.016163 -0.011621 1Cu 2dxy -0.006385 0.016680 -0.006534 0.010705 0.012379 -0.014741 1Cu 3dz2 0.087574 -0.131915 0.050968 0.055198 0.028218 -0.131731 1Cu 3dxz 0.051233 0.055495 -0.011371 -0.082448 -0.098482 -0.148805 1Cu 3dyz 0.110426 -0.116369 0.044250 0.064829 -0.027885 -0.065775 1Cu 3dx2y2 0.076312 -0.013937 -0.003107 0.039312 -0.070306 0.241738 1Cu 3dxy 0.046926 -0.011148 0.014970 0.171136 -0.051381 0.022318 1Cu 4pz 0.010359 0.069000 0.028850 -0.365023 0.306443 0.204631 1Cu 4px 0.013041 0.045478 -0.043039 -0.028638 0.177548 -0.056476 1Cu 4py -0.025090 -0.032464 0.182365 -0.293495 -0.310017 0.186378 1Cu 4dz2 -0.475873 0.335336 -0.186375 -0.234485 -0.234729 0.106347 1Cu 4dxz 0.019103 -0.163571 0.131387 0.229056 0.132968 0.025745 1Cu 4dyz -1.162434 0.732264 -0.256786 -0.071584 -0.904359 -0.116315 1Cu 4dx2y2 -0.357692 0.109513 -0.040114 0.219584 -0.105298 -0.267968 1Cu 4dxy -0.488397 0.048599 -0.413611 0.086864 -0.138803 -0.271796 1Cu 1f0 0.001931 -0.001026 -0.004984 0.002296 0.001085 -0.002430 1Cu 1f+1 -0.002590 0.000018 -0.001472 0.002360 -0.002486 -0.000725 1Cu 1f-1 0.002976 -0.006930 -0.002883 0.005292 -0.004696 -0.002794 1Cu 1f+2 0.002071 0.002894 -0.003938 -0.002053 0.005416 0.001414 1Cu 1f-2 -0.005707 0.002218 -0.007225 0.000771 0.001261 -0.001305 1Cu 1f+3 0.000267 -0.002074 0.004509 0.000274 -0.004458 0.001427 1Cu 1f-3 0.003502 -0.001329 -0.002355 0.003705 0.002595 -0.000829 2C 1s -0.001694 -0.002741 0.002110 -0.004798 0.002461 0.002062 2C 2s -0.002693 -0.007841 0.005255 -0.009605 0.005073 0.004490 2C 3s -0.014831 0.058507 -0.132199 0.229294 -0.129920 -0.105240 2C 4s 0.243314 0.071606 0.470030 -0.713341 0.442901 0.301167 2C 5s 0.593390 -1.386444 0.736509 -0.466651 -0.378625 0.128977 2C 1pz -0.013702 -0.038440 -0.073368 0.153489 -0.100143 -0.117522 2C 1px 0.030247 0.205667 -0.002542 0.019168 0.021124 0.125065 2C 1py 0.029247 0.086947 -0.048125 0.084691 -0.026005 -0.007605 2C 2pz -0.085254 0.205854 0.283077 -0.635500 0.328483 0.259021 2C 2px -0.167564 -0.145031 0.176513 -0.179336 0.286649 0.152654 2C 2py 0.662890 -0.073084 0.019073 0.444882 -0.323433 -0.193172 2C 3pz 0.018471 -0.400085 0.147454 -0.066212 -0.144688 -0.034208 2C 3px 0.036873 0.087655 0.074832 -0.030284 0.107968 0.068992 2C 3py 0.198379 -0.129128 0.078067 -0.022952 -0.012640 0.028400 2C 1dz2 -0.091266 0.018525 0.015055 -0.132950 0.071316 0.044350 2C 1dxz -0.062416 0.010476 0.033318 -0.076828 0.056343 0.058074 2C 1dyz 0.051916 -0.002078 0.005787 0.023535 -0.000959 -0.003877 2C 1dx2y2 -0.030886 0.048747 -0.002689 -0.023246 0.008359 0.026990 2C 1dxy -0.000739 -0.045320 0.014671 0.017918 -0.015737 -0.016786 2C 2dz2 0.136032 -0.176915 0.063276 0.122598 -0.137432 -0.248627 2C 2dxz 0.422073 0.179421 -0.082627 0.379531 -0.073722 0.044969 2C 2dyz -0.113144 0.240899 0.089333 -0.239591 0.164761 0.300804 2C 2dx2y2 -0.306646 0.205596 0.194677 -0.322281 0.400960 0.397716 2C 2dxy -0.305802 -0.150959 0.025103 -0.354228 0.214125 -0.098654 2C 1f0 -0.044056 0.124042 0.008417 -0.060547 0.079217 0.097886 2C 1f+1 -0.064894 -0.073905 0.013301 -0.012487 -0.001694 -0.050274 2C 1f-1 0.009603 -0.049754 0.004941 -0.027225 -0.012742 -0.046246 2C 1f+2 -0.058042 -0.043162 -0.007453 -0.040321 -0.009243 -0.031849 2C 1f-2 -0.007189 0.034977 0.017983 -0.051886 0.033114 0.069972 2C 1f+3 0.048007 0.097271 -0.013677 0.050775 -0.007883 0.057147 2C 1f-3 -0.005117 0.004801 0.022584 -0.012991 0.033358 0.028045 3C 1s 0.001339 0.001656 -0.001028 0.002132 0.005450 -0.000604 3C 2s 0.001564 0.005724 -0.001502 0.003499 0.011945 -0.001318 3C 3s -0.032036 -0.088747 0.019321 -0.144589 -0.274781 0.046879 3C 4s 0.091986 0.244941 -0.028225 0.615522 0.840094 -0.189603 3C 5s -0.587920 0.850539 -0.679888 -0.698452 0.839825 0.331010 3C 1pz -0.052067 -0.042207 0.094913 -0.031384 -0.068234 -0.025149 3C 1px 0.023362 -0.009909 -0.226273 -0.044806 -0.115636 0.113602 3C 1py 0.015346 0.029133 -0.070639 0.090807 0.156941 -0.011843 3C 2pz -0.581752 0.124504 -0.060092 -0.398499 -0.498872 0.076894 3C 2px -0.149700 0.020811 0.113122 0.190619 -0.072213 -0.040359 3C 2py -0.382129 -0.092090 -0.026582 -0.511480 -0.757331 0.161493 3C 3pz -0.216166 0.076325 -0.022756 -0.103231 0.112160 0.022458 3C 3px -0.007856 0.061579 -0.264400 -0.033520 -0.070028 0.033050 3C 3py 0.025878 -0.225799 0.114203 0.187148 -0.185783 -0.105806 3C 1dz2 -0.070746 0.020030 -0.041494 -0.068572 -0.090743 0.031570 3C 1dxz -0.026799 0.021389 0.029215 0.016100 0.011821 -0.020110 3C 1dyz 0.047979 -0.018906 0.015000 0.024443 0.039104 -0.002362 3C 1dx2y2 -0.088531 0.026421 0.011272 -0.073290 -0.134857 0.015945 3C 1dxy -0.014327 -0.011423 0.031949 -0.033766 -0.018594 -0.006507 3C 2dz2 -0.235700 -0.093513 -0.215163 -0.206863 -0.271056 0.208620 3C 2dxz -0.454498 -0.113117 0.309100 -0.382759 -0.310071 -0.058281 3C 2dyz -0.288420 0.022346 -0.191040 -0.233943 -0.483000 0.166819 3C 2dx2y2 0.396480 -0.129720 0.068426 0.235687 0.443998 -0.062350 3C 2dxy -0.101316 0.049173 0.389328 -0.101538 0.121651 -0.265213 3C 1f0 0.010040 0.026959 0.109953 -0.005858 0.027394 -0.057391 3C 1f+1 0.036743 0.030695 -0.092161 0.023616 0.018227 0.034935 3C 1f-1 0.091792 -0.026896 -0.063406 0.069387 0.065663 0.018870 3C 1f+2 0.007974 0.011332 0.000180 -0.017886 -0.045708 0.020123 3C 1f-2 0.001033 -0.022097 0.055746 0.001034 0.034711 -0.040671 3C 1f+3 0.007623 0.024403 0.154507 0.026502 0.083201 -0.081261 3C 1f-3 -0.064358 -0.004003 0.017798 -0.024083 -0.005330 0.001952 4C 1s 0.004187 -0.009104 0.006578 -0.003825 0.007268 0.002269 4C 2s 0.015142 -0.030095 0.018605 -0.004758 0.018398 0.003885 4C 3s -0.552430 0.313286 -0.079626 -0.184386 -0.017580 0.026126 4C 4s 2.582748 -0.781855 -0.026557 0.466307 -0.536522 0.122809 4C 5s 1.977963 -0.021539 -0.151077 0.399736 -0.482583 0.069253 4C 1pz -0.115732 0.052909 -0.021034 -0.087657 -0.022642 0.016278 4C 1px -0.073077 -0.066435 -0.011329 -0.031805 0.010439 0.063938 4C 1py -0.071457 0.001345 -0.032334 -0.026661 -0.041099 0.019340 4C 2pz 1.103087 0.178700 0.186041 -0.064563 0.171998 0.312778 4C 2px 0.203662 -0.767852 0.066360 0.371866 -0.489474 -0.790394 4C 2py 0.622797 -0.218306 0.224090 -0.043698 0.072587 -0.067434 4C 3pz 1.321317 -1.260522 0.669401 -0.160411 -0.265787 0.025740 4C 3px 0.124942 -0.489347 0.044983 0.086236 -0.519492 0.104049 4C 3py 0.869435 -0.974943 0.335622 0.156283 -0.620079 -0.054889 4C 1dz2 0.081883 -0.021088 0.013821 -0.003029 0.005301 0.020272 4C 1dxz 0.035536 -0.004368 0.005283 -0.000240 -0.002541 -0.022712 4C 1dyz -0.053448 0.006481 0.036950 -0.082671 0.056197 0.028392 4C 1dx2y2 0.071305 -0.031546 0.005714 0.049158 -0.042066 -0.016262 4C 1dxy 0.008596 -0.035651 0.005715 -0.012370 -0.002845 -0.016917 4C 2dz2 -0.278349 0.058959 0.094010 -0.263396 0.181037 0.239538 4C 2dxz -0.327276 -0.417944 0.051748 -0.107448 0.200094 -0.167984 4C 2dyz 0.222803 -0.218275 -0.102146 0.210235 -0.108385 -0.081261 4C 2dx2y2 0.284553 0.150214 -0.055828 0.100442 -0.024887 -0.078101 4C 2dxy 0.236891 -0.298204 0.005456 0.283483 -0.186669 -0.226240 4C 1f0 -0.104467 -0.004445 0.030074 -0.131099 0.065684 0.029318 4C 1f+1 -0.044562 0.002730 0.046760 -0.090855 0.044733 0.071088 4C 1f-1 -0.020445 0.007290 -0.009189 -0.005056 -0.021579 -0.013259 4C 1f+2 -0.063705 0.051840 0.012088 -0.064291 0.074066 0.045878 4C 1f-2 -0.046993 0.022212 0.005740 -0.000097 0.032802 0.037596 4C 1f+3 0.037649 0.015311 0.017132 0.021184 -0.013437 0.027394 4C 1f-3 0.002381 0.012625 0.007118 0.015269 -0.004429 -0.000668 5C 1s -0.000843 0.011721 -0.005333 0.004836 0.006876 -0.002415 5C 2s -0.005459 0.037874 -0.016435 0.009473 0.014435 -0.005833 5C 3s 0.524626 -0.326198 0.213326 0.077778 0.178607 0.033925 5C 4s -2.832983 0.343408 -0.596642 -0.642573 -0.823789 -0.055285 5C 5s -2.265484 -0.195665 0.035606 -0.455483 -0.427736 -0.037099 5C 1pz 0.025050 -0.048916 -0.008013 -0.034269 0.011679 0.000206 5C 1px -0.014554 -0.084699 0.055998 0.000364 -0.004140 0.059685 5C 1py -0.091418 0.089621 -0.012057 0.008576 -0.070631 -0.007203 5C 2pz -0.341471 0.172217 -0.402277 0.151291 -0.063139 0.051272 5C 2px -0.374509 0.306712 0.910161 0.261447 0.577040 -0.555356 5C 2py 0.884915 -0.239157 0.308100 -0.051534 0.172316 0.018008 5C 3pz -0.848788 0.516077 -0.432345 -0.693324 -0.087052 0.184996 5C 3px -0.621152 0.288178 0.101104 -0.415567 0.593655 0.466556 5C 3py 1.316750 -0.905822 0.654712 0.731947 -0.460324 -0.213368 5C 1dz2 0.094911 -0.032547 -0.002170 0.040427 0.009888 -0.001105 5C 1dxz 0.053182 -0.022437 0.019486 0.053917 0.037544 -0.026732 5C 1dyz -0.075518 -0.013407 0.019071 -0.067379 -0.079734 0.004164 5C 1dx2y2 0.052492 -0.000293 0.022338 -0.014775 -0.009115 -0.010223 5C 1dxy -0.004165 -0.015715 0.001490 -0.011964 -0.039099 0.026365 5C 2dz2 0.031955 -0.038288 -0.096518 -0.164786 -0.064125 0.093686 5C 2dxz 0.137904 0.080311 0.208631 0.065383 0.260795 -0.067751 5C 2dyz 0.440483 -0.066151 0.259609 0.361453 0.358721 -0.149454 5C 2dx2y2 -0.446271 -0.121598 0.267234 -0.103188 -0.350456 -0.060401 5C 2dxy 0.032941 -0.008771 -0.332987 -0.069643 -0.090990 0.118503 5C 1f0 0.002190 0.004208 0.022057 0.020945 0.015495 -0.022963 5C 1f+1 -0.000232 0.017291 -0.021271 -0.018190 -0.036767 0.003561 5C 1f-1 0.137170 -0.017283 -0.008806 0.122896 0.127334 -0.020047 5C 1f+2 -0.029451 0.019513 -0.044553 0.008800 0.001329 0.022467 5C 1f-2 0.031774 -0.009402 -0.008985 0.033019 0.030700 -0.026866 5C 1f+3 0.049454 0.000640 -0.031157 0.027627 0.049385 0.013391 5C 1f-3 -0.062427 -0.018343 -0.039905 -0.030152 -0.133607 0.032169 6C 1s -0.000424 0.007064 0.001256 -0.011929 -0.007278 0.003384 6C 2s -0.004315 0.025700 0.000795 -0.034259 -0.015759 0.009313 6C 3s 0.532129 -0.274785 0.142397 0.237512 -0.171807 -0.068212 6C 4s -2.908505 0.447620 -0.769525 -0.119353 0.842864 0.105273 6C 5s -2.301893 0.028758 -0.315228 0.412276 0.451427 -0.020135 6C 1pz -0.023258 0.027984 0.037194 -0.039160 0.009693 0.001470 6C 1px 0.014280 0.063998 -0.029077 -0.068899 -0.008282 0.062817 6C 1py 0.090590 -0.072842 -0.014548 0.055605 -0.067300 -0.011751 6C 2pz 0.318237 -0.022124 0.164484 0.433627 -0.070969 0.053724 6C 2px 0.429663 -0.282307 -0.877898 -0.326702 0.632864 -0.531882 6C 2py -0.883101 0.140614 -0.148138 -0.340339 0.176670 0.007005 6C 3pz 0.832505 -0.698133 0.666780 0.084628 -0.066034 0.104979 6C 3px 0.638235 -0.464730 0.148297 -0.177871 0.611534 0.421171 6C 3py -1.291576 1.029116 -0.795948 -0.378947 -0.492093 -0.096215 6C 1dz2 0.095138 -0.046840 0.018283 -0.009938 -0.007636 -0.002901 6C 1dxz 0.055626 -0.041570 0.044491 -0.008828 -0.036958 0.022168 6C 1dyz -0.079595 0.019754 -0.030426 0.059835 0.079813 -0.002545 6C 1dx2y2 0.053430 0.008289 0.006460 0.024560 0.008437 0.012121 6C 1dxy -0.005494 -0.006038 -0.008551 0.014512 0.040175 -0.025944 6C 2dz2 0.051745 0.019560 -0.178075 0.042675 0.063050 -0.081927 6C 2dxz 0.107696 0.080319 0.201996 0.061436 -0.264469 0.075142 6C 2dyz 0.458118 -0.173698 0.404608 -0.018694 -0.364597 0.120643 6C 2dx2y2 -0.467241 -0.017574 0.116902 0.306110 0.345471 0.034179 6C 2dxy 0.000229 -0.016703 -0.297691 -0.166298 0.109536 -0.125111 6C 1f0 -0.004181 0.003071 -0.030860 0.001509 0.016607 -0.022621 6C 1f+1 0.000327 -0.021550 0.024153 0.011033 -0.036295 0.001576 6C 1f-1 -0.139673 0.070077 -0.066064 0.071729 0.124522 -0.014551 6C 1f+2 0.030892 -0.008344 0.024532 0.042184 0.001550 0.022608 6C 1f-2 -0.032623 0.026671 -0.011855 0.020108 0.029749 -0.024759 6C 1f+3 -0.050194 0.013613 0.006993 0.037325 0.050182 0.014770 6C 1f-3 0.067946 0.005413 0.049662 -0.001351 -0.134216 0.032700 7C 1s 0.004544 -0.005308 0.000533 0.010922 -0.007122 -0.003269 7C 2s 0.016117 -0.021413 0.004624 0.029247 -0.017746 -0.007157 7C 3s -0.552983 0.357237 -0.115371 -0.089948 0.009315 -0.013138 7C 4s 2.554762 -0.965527 0.131424 0.078175 0.546451 -0.081767 7C 5s 1.968275 -0.167369 0.157334 -0.381043 0.471404 -0.075468 7C 1pz 0.117595 -0.077489 0.061602 -0.017636 -0.021107 0.006788 7C 1px 0.072460 0.044561 0.040293 -0.040409 0.009696 0.067910 7C 1py 0.073430 -0.003992 0.038955 0.004701 -0.041152 0.015471 7C 2pz -1.084717 -0.226422 -0.112064 -0.080263 0.177843 0.303658 7C 2px -0.252799 0.870053 -0.179664 -0.140987 -0.479561 -0.750000 7C 2py -0.636729 0.141171 -0.096090 -0.264292 0.078376 -0.058162 7C 3pz -1.297547 0.957166 -0.165769 -1.127060 -0.298078 0.105265 7C 3px -0.136959 0.432238 -0.015001 -0.182953 -0.515209 0.140012 7C 3py -0.859129 0.888399 -0.186137 -0.573406 -0.646174 0.008311 7C 1dz2 0.082586 -0.017417 0.004575 0.020082 -0.004048 -0.021295 7C 1dxz 0.034240 -0.004912 0.002842 0.006539 0.001159 0.022660 7C 1dyz -0.050934 0.048704 -0.026222 0.071986 -0.059436 -0.028454 7C 1dx2y2 0.070047 -0.046794 0.030169 -0.010454 0.043547 0.010929 7C 1dxy 0.007621 -0.025941 -0.009109 0.026345 0.003989 0.014365 7C 2dz2 -0.261406 0.208917 -0.099565 0.203668 -0.179575 -0.254610 7C 2dxz -0.323337 -0.317319 -0.093185 0.278553 -0.196858 0.132914 7C 2dyz 0.198439 -0.306280 0.018282 -0.084021 0.113392 0.060774 7C 2dx2y2 0.249178 0.083598 0.041296 -0.158363 0.010972 0.109074 7C 2dxy 0.286253 -0.428436 0.157035 -0.058093 0.207006 0.233912 7C 1f0 0.102908 -0.062811 0.063482 -0.099151 0.069575 0.028675 7C 1f+1 0.042027 -0.057000 0.025809 -0.084768 0.046201 0.074494 7C 1f-1 0.022464 -0.006834 0.008552 0.004843 -0.020876 -0.013652 7C 1f+2 0.062096 -0.079234 0.026166 -0.024163 0.077162 0.040493 7C 1f-2 0.044104 -0.020997 -0.007340 0.007571 0.031716 0.036012 7C 1f+3 -0.039213 -0.007505 -0.028027 0.007796 -0.015980 0.027287 7C 1f-3 -0.002673 -0.006632 -0.017280 0.009626 -0.005254 0.002069 8C 1s 0.001556 0.000330 0.000835 -0.002747 -0.005524 0.000719 8C 2s 0.002094 0.003223 0.001971 -0.005792 -0.012233 0.001762 8C 3s -0.042478 -0.012955 -0.089567 0.142690 0.279335 -0.043561 8C 4s 0.125738 -0.046769 0.401879 -0.505726 -0.855353 0.147739 8C 5s -0.556958 0.956010 -0.794989 -0.397275 -0.871772 -0.185436 8C 1pz 0.057539 0.011068 -0.043042 -0.099766 -0.068577 -0.022120 8C 1px -0.020391 0.015667 0.198803 0.115092 -0.122884 0.111889 8C 1py -0.018789 0.024274 -0.007799 0.115834 0.156073 -0.009708 8C 2pz 0.583185 -0.278617 0.263548 -0.143424 -0.484705 0.064595 8C 2px 0.159805 0.028557 -0.211963 0.045321 -0.059508 -0.018706 8C 2py 0.405740 -0.138603 0.346572 -0.333733 -0.757919 0.130424 8C 3pz 0.219002 -0.106232 0.068820 -0.012514 0.115679 0.007712 8C 3px 0.001901 -0.035838 0.206726 0.173283 -0.074792 0.024437 8C 3py -0.015948 0.266663 -0.162672 -0.064522 -0.197480 -0.066302 8C 1dz2 -0.067963 0.041759 -0.067994 0.003834 0.089184 -0.025657 8C 1dxz -0.032467 0.017629 0.036126 0.001027 -0.013420 0.020409 8C 1dyz 0.044129 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0.011976 -0.027124 -0.009849 0.034343 -0.031666 -0.024203 35O 2pz -0.080462 0.081198 0.007123 -0.095852 0.010646 -0.022758 35O 2px -0.236018 0.163161 -0.136280 0.158449 -0.036509 -0.199206 35O 2py -0.119985 0.153065 -0.017534 -0.011176 -0.013999 -0.103387 35O 3pz 0.179326 -0.255577 0.116146 0.223737 -0.150671 -0.050184 35O 3px -0.978957 0.805396 0.006475 -0.530088 -0.678778 -0.053106 35O 3py -0.242776 -0.023546 0.049707 -0.030583 -0.109672 -0.027229 35O 1dz2 0.001085 -0.003336 -0.004007 -0.002635 0.003540 0.001410 35O 1dxz 0.001698 -0.004157 -0.002567 0.000545 0.003996 0.003904 35O 1dyz -0.000572 -0.004752 -0.001476 -0.003304 0.007604 0.008031 35O 1dx2y2 0.002472 0.001345 0.001781 0.001772 -0.001229 -0.002484 35O 1dxy 0.003144 -0.004649 0.000247 -0.000202 0.002817 0.005764 35O 2dz2 0.118887 -0.155982 -0.037585 -0.008333 0.109001 0.088945 35O 2dxz 0.052340 -0.061278 -0.043837 0.120363 -0.099743 -0.033049 35O 2dyz -0.048950 -0.026755 -0.040843 0.091868 -0.041770 0.072171 35O 2dx2y2 -0.121358 0.186679 -0.004042 -0.092189 -0.084416 -0.030121 35O 2dxy -0.005793 -0.005856 0.037024 -0.000402 -0.038999 0.007589 35O 1f0 0.007999 -0.003355 -0.001920 0.002396 0.000192 0.003379 35O 1f+1 0.003368 -0.003173 -0.000469 0.002247 -0.000280 0.004104 35O 1f-1 0.001102 -0.002712 -0.002758 0.003169 0.000577 -0.000804 35O 1f+2 -0.002974 0.000215 -0.001617 0.004109 -0.001496 -0.001845 35O 1f-2 -0.001394 -0.000651 -0.000836 -0.007315 0.005081 -0.001185 35O 1f+3 0.010197 -0.004091 0.004134 -0.002455 0.003033 0.000771 35O 1f-3 0.009352 -0.009136 0.005475 -0.007780 0.003432 0.011612 408 409 410 411 412 413 2.42339 2.43877 2.46248 2.46878 2.48281 2.50706 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000469 0.000326 0.007124 -0.005759 -0.012274 -0.002809 0Cu 2s -0.000356 0.000043 -0.003294 0.000849 0.009462 0.001392 0Cu 3s 0.005779 0.004496 0.091401 -0.076937 -0.151290 -0.035929 0Cu 4s -0.003804 -0.006525 -0.074146 0.080174 0.071251 0.025480 0Cu 5s -0.073061 0.035666 -0.535670 -0.324553 0.703403 -0.063776 0Cu 6s 0.075047 0.014184 0.095803 -0.012204 0.049914 -0.164009 0Cu 1pz -0.040116 -0.003810 0.009045 -0.013523 0.026033 0.014142 0Cu 1px -0.015846 -0.003175 -0.031183 0.016751 -0.016683 -0.012598 0Cu 1py -0.008068 0.007100 0.008519 -0.015087 0.005679 0.087751 0Cu 2pz 0.148588 0.012266 -0.034491 0.050806 -0.098230 -0.052791 0Cu 2px 0.059188 0.011201 0.118235 -0.062922 0.060881 0.048515 0Cu 2py 0.029798 -0.026240 -0.034811 0.055778 -0.020491 -0.335532 0Cu 3pz -0.196551 0.002233 0.055552 -0.073526 0.144785 0.070587 0Cu 3px -0.083657 -0.009438 -0.183941 0.092717 -0.071750 -0.080235 0Cu 3py -0.039182 0.033143 0.073900 -0.068690 0.021389 0.530380 0Cu 1dz2 -0.011428 -0.019539 -0.018931 0.037351 -0.011821 0.004817 0Cu 1dxz 0.014561 0.024751 -0.020734 0.027090 -0.014323 -0.005085 0Cu 1dyz 0.035558 -0.033948 -0.005049 -0.012844 -0.006646 -0.011906 0Cu 1dx2y2 0.006155 0.012549 0.002349 -0.012501 0.012092 -0.003642 0Cu 1dxy 0.012659 -0.007359 -0.017051 -0.013025 0.015264 0.032173 0Cu 2dz2 0.001005 -0.005339 0.021187 -0.024664 -0.002317 -0.008718 0Cu 2dxz -0.009421 -0.013048 0.017870 -0.012990 -0.002813 0.006555 0Cu 2dyz -0.032522 -0.028126 0.012349 -0.002340 0.001826 0.007831 0Cu 2dx2y2 -0.009074 -0.015153 -0.004731 -0.003569 0.011357 0.004597 0Cu 2dxy -0.014563 -0.010735 0.009160 -0.000913 -0.001947 -0.011375 0Cu 3dz2 0.086540 0.173017 -0.019110 -0.053098 0.097908 0.023166 0Cu 3dxz -0.044941 -0.060217 0.008443 -0.060023 0.113751 -0.017821 0Cu 3dyz 0.084121 0.416582 -0.040627 0.074622 0.038628 0.006032 0Cu 3dx2y2 0.029200 0.039819 0.010777 0.080346 -0.164158 -0.009676 0Cu 3dxy 0.043770 0.127462 0.032415 0.072008 -0.079025 -0.105929 0Cu 4pz 0.034711 -0.232740 -0.112016 0.005187 -0.099513 0.096520 0Cu 4px 0.090693 -0.067745 0.442456 -0.054510 -0.029926 0.164027 0Cu 4py 0.030645 0.062314 -0.125883 -0.040982 -0.041203 -0.457159 0Cu 4dz2 -0.033674 0.179575 -0.253811 0.316479 0.097857 0.033379 0Cu 4dxz -0.170091 -0.033516 -0.303426 0.204041 0.125292 0.185362 0Cu 4dyz -0.284576 0.085455 -0.354163 0.496190 -0.119883 0.188762 0Cu 4dx2y2 0.017817 0.037922 0.622686 -0.477653 -0.267911 -0.181308 0Cu 4dxy -0.098704 0.133020 0.344421 -0.317557 -0.068539 -0.267767 0Cu 1f0 -0.001046 -0.001190 0.002219 0.001675 -0.001305 -0.000519 0Cu 1f+1 0.001182 0.002383 0.000100 0.000478 -0.000321 -0.001065 0Cu 1f-1 0.003480 0.002545 0.002545 0.001510 -0.001937 0.002392 0Cu 1f+2 -0.003875 -0.004021 -0.000486 0.001195 -0.001043 -0.000124 0Cu 1f-2 0.001927 0.002279 0.003226 0.001288 -0.001458 0.002779 0Cu 1f+3 0.001496 0.001646 -0.001956 -0.000356 0.000553 -0.001789 0Cu 1f-3 -0.000760 -0.001931 0.001311 -0.000282 -0.000792 0.003502 1Cu 1s 0.000653 -0.000131 0.007105 0.005338 -0.011884 0.003759 1Cu 2s -0.000480 -0.000139 -0.003273 -0.000573 0.009074 -0.002114 1Cu 3s 0.008069 -0.002009 0.091176 0.071675 -0.146641 0.047664 1Cu 4s -0.005727 0.004635 -0.074107 -0.077017 0.069668 -0.031121 1Cu 5s -0.074134 -0.042055 -0.536716 0.348987 0.682093 -0.005894 1Cu 6s 0.093533 -0.023937 0.100360 0.015052 0.072272 0.175615 1Cu 1pz 0.041386 -0.001340 -0.009295 -0.012561 -0.024106 0.005037 1Cu 1px 0.016116 -0.002657 0.031724 0.017391 0.015711 -0.014392 1Cu 1py 0.006210 0.006137 -0.010095 -0.015012 0.000168 0.086620 1Cu 2pz -0.153130 0.003008 0.035538 0.047140 0.090922 -0.018318 1Cu 2px -0.060217 0.009265 -0.120256 -0.065309 -0.057221 0.055223 1Cu 2py -0.022440 -0.022575 0.040774 0.055546 -0.001772 -0.331714 1Cu 3pz 0.200912 0.015438 -0.058183 -0.067769 -0.133686 0.018552 1Cu 3px 0.085382 -0.006759 0.186722 0.095942 0.066420 -0.089465 1Cu 3py 0.025033 0.027430 -0.082748 -0.068798 0.012993 0.528655 1Cu 1dz2 -0.011562 0.018862 -0.019650 -0.037551 -0.008426 -0.003875 1Cu 1dxz 0.014800 -0.023854 -0.019636 -0.027100 -0.013241 0.005269 1Cu 1dyz 0.033975 0.035682 -0.005591 0.011625 -0.005597 0.010692 1Cu 1dx2y2 0.004879 -0.011942 0.002892 0.012842 0.011052 0.001701 1Cu 1dxy 0.015652 0.007331 -0.016318 0.012850 0.012216 -0.032420 1Cu 2dz2 0.001829 0.005102 0.021715 0.024809 -0.003052 0.009007 1Cu 2dxz -0.009220 0.012381 0.017098 0.012616 -0.002575 -0.005317 1Cu 2dyz -0.032164 0.025959 0.012723 0.003695 0.002397 -0.006673 1Cu 2dx2y2 -0.009556 0.014447 -0.005044 0.003903 0.010298 -0.005045 1Cu 2dxy -0.017074 0.010217 0.009092 0.001537 -0.000929 0.010917 1Cu 3dz2 0.083587 -0.165118 -0.017196 0.053972 0.083963 -0.032634 1Cu 3dxz -0.047763 0.058987 0.006770 0.062563 0.107471 0.009034 1Cu 3dyz 0.091853 -0.404660 -0.037368 -0.075244 0.028387 -0.007515 1Cu 3dx2y2 0.040731 -0.038658 0.010275 -0.084490 -0.152528 0.025416 1Cu 3dxy 0.043376 -0.121336 0.029860 -0.074881 -0.069242 0.112591 1Cu 4pz -0.006113 -0.242312 0.125267 -0.008197 0.091163 0.173387 1Cu 4px -0.098508 -0.068878 -0.442516 -0.051916 0.031295 0.163902 1Cu 4py 0.010991 0.063770 0.128103 -0.042314 0.013593 -0.447074 1Cu 4dz2 -0.012139 -0.205405 -0.267706 -0.317258 0.117939 -0.043825 1Cu 4dxz -0.182871 0.033560 -0.304382 -0.196424 0.128902 -0.208570 1Cu 4dyz -0.290329 -0.130295 -0.398391 -0.510682 -0.102631 -0.197278 1Cu 4dx2y2 0.004854 -0.042328 0.613935 0.456968 -0.275921 0.211038 1Cu 4dxy -0.121159 -0.146845 0.328296 0.303027 -0.062608 0.278862 1Cu 1f0 0.000757 -0.001059 -0.002181 0.001675 0.001188 -0.000204 1Cu 1f+1 -0.001369 0.002255 -0.000196 0.000459 0.000416 -0.000902 1Cu 1f-1 -0.003961 0.002556 -0.002676 0.001462 0.002043 0.003150 1Cu 1f+2 0.003976 -0.003801 0.000654 0.001207 0.000910 -0.000344 1Cu 1f-2 -0.002390 0.001989 -0.003352 0.001206 0.001698 0.003260 1Cu 1f+3 -0.001258 0.001603 0.001904 -0.000330 -0.000579 -0.001917 1Cu 1f-3 0.000513 -0.001793 -0.001293 -0.000255 0.000999 0.003646 2C 1s 0.001868 -0.000150 0.002360 -0.001157 -0.001055 -0.000254 2C 2s 0.007187 0.000864 0.006766 -0.003796 -0.003672 0.000474 2C 3s -0.029036 -0.000688 -0.107246 0.022617 0.013794 0.083914 2C 4s -0.233293 0.054778 0.294377 0.083861 0.350553 -0.563091 2C 5s 0.911214 -0.008775 -0.247563 0.495560 1.044376 -0.517460 2C 1pz -0.028696 0.006270 -0.042632 -0.007362 0.036338 0.045865 2C 1px 0.097296 0.093984 0.011341 0.026532 -0.010757 0.036752 2C 1py -0.014223 0.023086 -0.024266 0.016637 0.004415 0.014601 2C 2pz -0.203021 -0.199183 0.169520 0.004762 -0.182759 0.084941 2C 2px -0.052990 0.149227 -0.180210 -0.128005 -0.272129 0.228720 2C 2py -0.030786 0.331678 -0.083221 0.295745 1.181704 -1.037027 2C 3pz 0.260640 0.012558 -0.088192 0.081386 0.314599 -0.165633 2C 3px 0.186816 0.182551 -0.089781 0.127487 0.143268 -0.068901 2C 3py 0.075702 0.011534 -0.012423 0.073537 0.056149 0.065476 2C 1dz2 -0.045559 -0.067039 0.031831 -0.037004 -0.116444 0.073551 2C 1dxz -0.006819 -0.000375 0.007377 -0.021091 -0.114867 0.083547 2C 1dyz 0.022375 0.022969 0.009553 0.026466 0.092308 -0.100949 2C 1dx2y2 -0.012408 -0.008589 0.002490 0.003780 -0.021350 0.027789 2C 1dxy -0.022470 0.029677 -0.016778 0.009785 0.034464 -0.036268 2C 2dz2 -0.104197 -0.082562 -0.027192 0.198047 0.330933 -0.350663 2C 2dxz 0.172915 0.357722 -0.134756 0.081099 0.691831 -0.527770 2C 2dyz 0.010659 0.103563 0.023477 -0.098128 -0.290171 0.298398 2C 2dx2y2 0.191617 0.147284 -0.035751 -0.075284 -0.293827 0.138727 2C 2dxy -0.150489 -0.409450 0.044066 -0.122192 -0.305029 0.216184 2C 1f0 0.040636 0.028414 -0.000604 -0.004926 -0.048333 0.031046 2C 1f+1 -0.031683 -0.036608 0.001783 -0.026210 -0.048093 0.038281 2C 1f-1 -0.066850 -0.046113 0.013566 0.012087 0.028206 -0.039927 2C 1f+2 -0.072508 -0.061921 0.007516 -0.013139 -0.034535 0.012927 2C 1f-2 0.002988 0.026251 0.002481 -0.007618 0.009138 -0.032332 2C 1f+3 0.037024 0.070563 -0.001550 -0.000684 0.017404 0.003109 2C 1f-3 0.057020 0.024832 -0.008046 0.000054 -0.006692 0.004534 3C 1s -0.001444 -0.000544 0.001255 0.000575 -0.001306 0.004392 3C 2s -0.005776 -0.000748 0.004534 0.001816 -0.004822 0.012231 3C 3s 0.009915 0.040255 -0.023445 -0.036321 0.028490 -0.448712 3C 4s 0.258877 -0.103267 -0.143675 0.071425 0.300973 2.091876 3C 5s -0.907689 -0.259614 -0.335552 -0.673355 0.904193 0.208632 3C 1pz 0.014860 0.043787 -0.019005 -0.001088 -0.005243 -0.066852 3C 1px 0.041193 -0.072754 -0.025930 -0.031255 0.032382 -0.026689 3C 1py 0.018206 -0.052493 -0.003932 0.006980 -0.028133 0.178966 3C 2pz -0.032588 0.340948 -0.245406 -0.236617 1.178420 1.391208 3C 2px 0.126936 -0.174364 0.094478 -0.131106 0.118303 0.590013 3C 2py -0.216541 0.172279 0.108326 -0.109181 0.220476 -0.496524 3C 3pz -0.071569 0.017080 -0.081316 -0.073185 0.034523 -0.060675 3C 3px 0.003812 -0.175058 -0.073440 -0.049511 -0.038022 -0.066558 3C 3py 0.328775 0.013704 0.050768 0.150004 -0.315078 -0.242353 3C 1dz2 -0.042127 0.039673 -0.012207 -0.002239 0.078122 0.045881 3C 1dxz -0.014193 -0.007213 0.025263 -0.006001 -0.004468 0.032592 3C 1dyz 0.020213 -0.045968 0.019065 0.012837 -0.109301 -0.137227 3C 1dx2y2 -0.029136 0.032795 -0.002271 -0.049507 0.128737 0.082097 3C 1dxy -0.015243 0.032764 -0.016018 0.003518 0.001492 -0.045802 3C 2dz2 0.132097 -0.220916 0.097542 -0.103116 0.004218 -0.186655 3C 2dxz -0.057631 0.358916 -0.039275 0.055952 0.332019 0.094506 3C 2dyz -0.097459 0.079926 -0.069142 -0.120461 0.372007 0.225235 3C 2dx2y2 0.026952 -0.141638 0.087219 0.226767 -0.735120 -0.790175 3C 2dxy -0.122752 0.345969 0.102276 0.066251 0.170049 0.043982 3C 1f0 -0.059654 0.060516 0.022189 0.026495 -0.016565 -0.071552 3C 1f+1 -0.028125 -0.036001 0.009298 0.010863 -0.001234 -0.001618 3C 1f-1 0.044004 -0.061223 -0.009531 -0.004735 -0.057838 -0.006694 3C 1f+2 -0.018807 -0.008070 0.015710 -0.005021 -0.025195 -0.084450 3C 1f-2 0.008027 0.026006 -0.002023 0.003683 -0.014457 -0.002622 3C 1f+3 -0.031033 0.064498 0.010233 0.017640 0.002651 0.012326 3C 1f-3 0.004425 0.002420 -0.008088 -0.024615 0.045099 0.063320 4C 1s 0.010831 -0.001570 -0.004646 0.003541 0.004711 -0.011977 4C 2s 0.037007 -0.002728 -0.017832 0.011510 0.017614 -0.035829 4C 3s -0.191957 0.033375 0.113767 -0.157010 -0.306142 0.388163 4C 4s -0.438324 -0.268623 0.355900 0.314099 0.729266 -0.663534 4C 5s -1.053698 0.090526 1.269796 -0.169154 -0.589260 0.790470 4C 1pz -0.069647 -0.040251 0.049881 -0.040429 -0.137470 0.131349 4C 1px 0.046631 0.019884 0.009505 -0.047319 -0.002933 -0.006076 4C 1py -0.019923 0.001384 0.020835 -0.028204 -0.024610 0.089296 4C 2pz -0.033404 0.246864 0.182658 0.291000 0.692181 -0.688696 4C 2px -0.796192 -0.568005 -0.109456 -0.167489 -0.017967 -0.028954 4C 2py -0.315812 -0.145144 0.093192 0.088848 0.291500 -0.512835 4C 3pz 0.713024 0.320749 0.319733 0.415086 0.571235 0.070855 4C 3px -0.013023 -0.377324 0.166313 -0.493757 -0.037109 0.004494 4C 3py 0.483673 0.212980 0.186801 0.139071 0.817834 -0.340968 4C 1dz2 0.006077 0.019010 0.011432 0.001441 0.052816 -0.061851 4C 1dxz -0.017623 -0.015360 0.023656 0.029560 -0.003304 -0.008124 4C 1dyz -0.010173 -0.012784 0.017446 0.007447 0.002498 -0.029462 4C 1dx2y2 0.052989 0.016518 -0.012850 0.026974 0.033945 -0.009860 4C 1dxy 0.013013 0.007169 -0.006684 -0.003606 0.032457 -0.021735 4C 2dz2 0.347105 -0.004664 0.108222 -0.018199 -0.489802 0.261057 4C 2dxz -0.007436 -0.198497 -0.206868 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5C 1pz 0.026036 -0.011111 0.037158 0.036447 -0.014943 -0.064455 5C 1px 0.042752 -0.045179 -0.029117 -0.052944 -0.045590 -0.095848 5C 1py -0.059124 0.038566 -0.027424 -0.032316 0.126055 0.144522 5C 2pz 0.208014 -0.174578 -0.326179 -0.230324 0.242767 0.604547 5C 2px -0.114153 0.659510 0.278685 0.400895 0.173459 0.704966 5C 2py -0.306978 0.048067 0.307755 0.210658 -0.596633 -1.086182 5C 3pz -0.431256 -0.163110 -0.058914 -0.295579 0.540836 0.429846 5C 3px -0.317735 0.341569 -0.042873 -0.319993 0.393429 0.315913 5C 3py 0.629001 0.280156 0.173361 0.463430 -0.172178 -0.475103 5C 1dz2 0.044372 -0.003664 0.004299 0.001967 -0.047803 -0.075137 5C 1dxz 0.032968 -0.006028 -0.009787 0.014712 -0.032167 -0.002969 5C 1dyz -0.003161 0.012955 -0.000686 0.001922 -0.014563 -0.098098 5C 1dx2y2 -0.025462 0.003602 0.009631 -0.007724 -0.016045 -0.050150 5C 1dxy -0.010057 -0.013319 0.000619 -0.003023 -0.023050 -0.053484 5C 2dz2 -0.112016 0.031278 0.034095 0.039817 0.089223 0.079173 5C 2dxz -0.211958 -0.085481 0.243968 0.107173 -0.389324 -0.222210 5C 2dyz 0.101448 -0.025996 -0.022384 0.103613 -0.171521 0.260199 5C 2dx2y2 0.301087 0.166212 -0.133594 -0.075655 0.446755 0.250295 5C 2dxy 0.266258 -0.140321 -0.232878 -0.249415 0.419889 0.291690 5C 1f0 -0.012413 0.028155 -0.001803 -0.000607 0.036656 0.081913 5C 1f+1 -0.016909 0.014473 0.010328 -0.028965 0.073792 0.104395 5C 1f-1 0.044818 -0.065749 0.001104 0.020736 -0.139894 -0.094072 5C 1f+2 0.011695 -0.047602 -0.003461 -0.017536 -0.016891 0.024452 5C 1f-2 0.025771 0.008005 -0.006384 0.017906 -0.030886 -0.050819 5C 1f+3 0.004328 -0.055159 0.013277 -0.012324 -0.034268 0.018343 5C 1f-3 0.027632 0.004611 0.005348 -0.020308 0.071555 0.010757 6C 1s -0.010578 -0.001080 0.000147 0.003129 0.004491 -0.012165 6C 2s -0.037350 -0.005276 0.000083 0.011084 0.017028 -0.031872 6C 3s 0.213017 0.113069 0.081291 -0.184292 -0.285228 0.052794 6C 4s 0.436187 -0.171109 -0.450965 0.575155 0.595992 0.677535 6C 5s 1.081179 0.037107 -0.022741 -0.052263 -0.893057 0.267203 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0.229411 -0.107016 -0.363917 0.230328 6C 2dyz 0.123339 0.039597 -0.032102 -0.102856 -0.169862 -0.271163 6C 2dx2y2 0.288871 -0.172158 -0.133868 0.085805 0.446855 -0.313322 6C 2dxy 0.255889 0.138384 -0.214360 0.248904 0.383290 -0.279491 6C 1f0 0.009618 0.028830 0.001026 -0.001213 -0.032558 0.083353 6C 1f+1 0.016885 0.015281 -0.012252 -0.031794 -0.068341 0.109744 6C 1f-1 -0.051300 -0.071368 0.001540 0.025132 0.135602 -0.101172 6C 1f+2 -0.010583 -0.047694 0.003266 -0.017216 0.018268 0.026268 6C 1f-2 -0.028261 0.006358 0.006271 0.019742 0.030080 -0.054572 6C 1f+3 -0.005337 -0.057769 -0.012898 -0.011577 0.036813 0.017881 6C 1f-3 -0.022638 0.004076 -0.007534 -0.022584 -0.069909 0.019418 7C 1s 0.010663 0.002053 -0.004941 -0.003552 0.005670 0.011546 7C 2s 0.036807 0.004599 -0.018535 -0.011572 0.020258 0.033960 7C 3s -0.183032 -0.068451 0.115696 0.149584 -0.323833 -0.353268 7C 4s -0.539067 0.372167 0.358217 -0.276448 0.737623 0.576169 7C 5s -1.040495 -0.066674 1.295752 0.201786 -0.637137 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1.106219 0.478025 9C 1pz 0.021299 0.003111 0.037947 -0.006662 -0.030385 0.046342 9C 1px -0.096889 0.091842 -0.010530 0.025063 0.018322 0.050472 9C 1py 0.009996 0.022856 0.022103 0.016701 0.001696 0.023418 9C 2pz 0.226816 -0.185974 -0.153184 -0.006377 0.152736 0.042719 9C 2px 0.030309 0.164482 0.192580 -0.120152 0.272565 0.183521 9C 2py 0.006073 0.322033 0.069005 0.245499 -1.229927 -0.945925 9C 3pz -0.235317 -0.011674 0.084941 0.073108 -0.318753 -0.130775 9C 3px -0.203798 0.182929 0.097990 0.132317 -0.164659 -0.090335 9C 3py -0.069190 0.008557 0.021125 0.071094 -0.068909 0.048590 9C 1dz2 -0.049823 0.060822 0.026688 0.032512 -0.111141 -0.054621 9C 1dxz -0.011879 -0.000806 0.005286 0.020187 -0.122757 -0.080795 9C 1dyz 0.023386 -0.020916 0.010325 -0.023076 0.094659 0.091617 9C 1dx2y2 -0.013249 0.008292 0.003255 -0.003074 -0.026944 -0.031162 9C 1dxy -0.019321 -0.031555 -0.015495 -0.008340 0.038209 0.033741 9C 2dz2 -0.107655 0.109355 -0.009320 -0.166808 0.300238 0.242531 9C 2dxz 0.186591 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-0.000094 0.005088 30O 1dxz 0.005099 -0.001777 0.000714 0.001468 -0.007798 -0.005470 30O 1dyz -0.000951 0.006276 -0.000711 0.003736 0.002713 0.002707 30O 1dx2y2 -0.002758 0.006466 -0.003190 0.001792 0.001346 0.004817 30O 1dxy -0.005026 0.001337 -0.000469 -0.001955 0.003273 0.007907 30O 2dz2 -0.029499 0.070724 0.019034 0.062460 -0.001252 0.037130 30O 2dxz 0.152727 -0.141612 -0.038915 -0.022171 -0.151403 -0.055345 30O 2dyz 0.083965 0.068946 -0.010927 0.002453 0.076828 -0.098257 30O 2dx2y2 0.053527 0.070403 -0.057061 0.016241 0.010450 -0.082402 30O 2dxy -0.166205 0.093400 0.065953 0.032571 -0.042824 0.037092 30O 1f0 -0.000046 -0.002235 0.004097 0.004407 -0.011692 -0.005925 30O 1f+1 -0.001404 -0.002807 -0.002191 0.001266 -0.003106 0.000892 30O 1f-1 -0.002422 0.003546 0.001056 0.001770 0.003487 0.001115 30O 1f+2 -0.001555 0.000286 0.001833 -0.003536 0.005250 -0.003314 30O 1f-2 0.000826 -0.001588 -0.002031 -0.003647 0.003393 0.000750 30O 1f+3 0.000557 0.000905 -0.002390 0.000885 -0.001672 -0.003237 30O 1f-3 -0.001053 -0.005368 -0.001845 -0.003036 -0.005262 -0.010379 31O 1s 0.003881 0.000647 -0.001254 -0.000267 0.004274 0.004916 31O 2s 0.012076 0.000626 -0.003198 -0.002465 0.012009 0.016053 31O 3s -0.047469 0.020308 -0.008148 0.047633 -0.023037 -0.091083 31O 4s -0.070742 -0.139804 0.182406 -0.243986 -0.296859 0.211206 31O 5s -0.630407 -0.195583 0.557107 -0.597527 -0.565360 -0.061657 31O 1pz 0.004316 -0.032224 -0.004848 -0.037883 -0.016248 0.003183 31O 1px 0.006422 0.026902 0.013564 -0.018634 -0.022562 -0.069954 31O 1py -0.024970 -0.014209 0.003229 0.028444 0.009614 0.043972 31O 2pz -0.070036 0.000846 0.087999 -0.061164 -0.132177 0.020597 31O 2px 0.052667 -0.014461 -0.111020 0.108730 0.178439 0.100114 31O 2py 0.083475 0.018845 -0.101790 0.069041 0.173049 -0.125414 31O 3pz -0.430097 -0.483658 0.135431 -0.141465 0.295930 0.046998 31O 3px 0.073234 0.150519 -0.125641 0.275223 0.140843 -0.250077 31O 3py 0.501487 0.489228 -0.258005 0.200583 -0.113072 0.083985 31O 1dz2 0.001059 -0.000139 0.001273 -0.001864 -0.000206 -0.005251 31O 1dxz 0.005009 0.002176 0.000624 -0.001712 -0.007346 0.005576 31O 1dyz -0.000369 -0.006470 -0.000572 -0.003822 0.002434 -0.002255 31O 1dx2y2 -0.002185 -0.006685 -0.003106 -0.001866 0.001246 -0.004289 31O 1dxy -0.004857 -0.001634 -0.000305 0.001999 0.002792 -0.007637 31O 2dz2 -0.024683 -0.071822 0.021643 -0.064234 -0.004168 -0.033405 31O 2dxz 0.153336 0.147544 -0.037524 0.012817 -0.147998 0.064669 31O 2dyz 0.082754 -0.068758 -0.008157 -0.001696 0.082548 0.084062 31O 2dx2y2 0.056608 -0.065226 -0.059046 -0.012406 0.020347 0.067126 31O 2dxy -0.157932 -0.096901 0.063482 -0.028727 -0.042999 -0.036883 31O 1f0 -0.000417 -0.002665 -0.003643 0.004627 0.011313 -0.006391 31O 1f+1 0.001368 -0.002584 0.002246 0.001324 0.003021 0.000694 31O 1f-1 0.002425 0.003553 -0.001139 0.001570 -0.003517 0.001654 31O 1f+2 0.001942 0.000347 -0.002008 -0.003767 -0.005271 -0.002974 31O 1f-2 -0.000724 -0.001342 0.001734 -0.003678 -0.003026 0.000861 31O 1f+3 -0.000834 0.000766 0.002375 0.001063 0.001474 -0.003973 31O 1f-3 0.001321 -0.005236 0.001850 -0.003036 0.004878 -0.010290 32O 1s -0.003685 0.000626 0.003570 0.009006 0.006254 0.007170 32O 2s -0.011430 0.001989 0.014578 0.032359 0.020329 0.023928 32O 3s 0.050802 -0.009394 -0.174915 -0.280750 -0.120624 -0.153044 32O 4s -0.010938 0.006463 0.543707 0.638235 0.123631 0.245497 32O 5s 0.046424 -0.038046 -0.051217 0.100025 0.134523 -0.122215 32O 1pz 0.327922 -0.206663 0.000410 0.016499 -0.006734 0.023103 32O 1px 0.047493 -0.044186 -0.168929 -0.096318 0.047348 0.063039 32O 1py 0.028204 0.014391 -0.056434 -0.040235 0.011132 -0.004974 32O 2pz -0.902809 0.491085 0.125091 0.050915 0.030829 0.005146 32O 2px -0.265149 0.147268 0.131128 -0.016082 -0.088578 -0.071410 32O 2py 0.008433 -0.031995 0.251855 0.238650 -0.003982 -0.000413 32O 3pz 0.189196 -0.096236 0.214486 0.162483 -0.060279 0.054820 32O 3px -0.132201 0.049349 -0.677264 -0.524913 0.044790 -0.134442 32O 3py 0.082129 -0.047071 0.524053 0.601458 0.086360 0.304588 32O 1dz2 0.005165 -0.003016 -0.001654 -0.000926 -0.000528 0.001203 32O 1dxz -0.004988 0.003253 0.001674 -0.000125 -0.001185 0.002988 32O 1dyz 0.012754 -0.004824 -0.001075 -0.000062 -0.000915 -0.003224 32O 1dx2y2 -0.002288 0.001248 -0.002003 -0.000858 0.001301 -0.003019 32O 1dxy 0.004668 -0.001188 -0.004593 -0.002017 0.000776 0.005602 32O 2dz2 -0.070043 0.007526 -0.485982 -0.500553 -0.072897 -0.087925 32O 2dxz -0.074901 0.098122 -0.247045 -0.290060 -0.077467 -0.057841 32O 2dyz 0.010667 0.007775 0.178081 0.156303 0.010137 0.014050 32O 2dx2y2 -0.029253 0.036327 -0.239790 -0.189979 0.014463 -0.112383 32O 2dxy -0.111618 0.056270 -0.397522 -0.375992 -0.029326 0.021324 32O 1f0 0.000267 0.000859 0.022204 0.023066 0.001302 0.007214 32O 1f+1 -0.004704 0.002008 -0.015035 -0.016077 -0.000724 -0.004474 32O 1f-1 -0.020849 0.012412 0.026716 0.027059 0.003847 0.005305 32O 1f+2 0.001420 -0.001442 -0.010837 -0.009891 0.001108 -0.004422 32O 1f-2 0.037291 -0.020158 0.010155 0.017078 0.002695 0.005037 32O 1f+3 -0.001607 0.000431 0.007137 0.008729 0.003054 0.000530 32O 1f-3 -0.016474 0.009627 0.003021 0.000971 0.001233 0.006434 33O 1s 0.001917 0.000144 0.002137 -0.004132 0.003240 0.001756 33O 2s 0.003365 0.002794 0.007100 -0.013364 0.009496 0.005745 33O 3s 0.014835 -0.058434 -0.038361 0.066289 -0.028529 -0.022235 33O 4s -0.145704 0.292635 0.009967 0.032397 -0.109199 -0.084978 33O 5s 0.137372 0.158809 -0.442340 0.415608 -0.958291 -0.196352 33O 1pz 0.022193 0.046483 0.029021 -0.017273 0.016280 0.047624 33O 1px 0.032128 -0.018293 0.040809 -0.002592 -0.015997 -0.010626 33O 1py 0.025727 0.071130 0.063073 -0.013949 -0.131637 -0.043742 33O 2pz -0.047077 0.038635 -0.045619 0.087965 -0.239282 -0.186560 33O 2px 0.007879 -0.060333 0.014778 -0.079487 0.129639 0.067595 33O 2py -0.029627 -0.039191 -0.073564 0.042321 0.066789 -0.001950 33O 3pz 0.280338 0.274787 -0.320864 0.261538 0.042359 0.039259 33O 3px 0.163585 -0.100091 0.372883 -0.168883 0.139518 0.071446 33O 3py 0.301209 0.204406 0.067205 0.031206 0.163756 0.152933 33O 1dz2 0.009261 -0.005441 0.001371 -0.000634 -0.002721 -0.002397 33O 1dxz -0.007180 0.000868 0.004212 -0.000590 -0.004231 -0.003652 33O 1dyz 0.007937 -0.006743 -0.003549 0.004160 -0.000794 -0.007392 33O 1dx2y2 -0.000015 0.002794 0.000286 -0.000557 0.004495 0.003963 33O 1dxy -0.004261 0.000936 0.000510 0.001249 -0.004221 -0.001917 33O 2dz2 0.134417 -0.076378 0.089363 0.001060 -0.074117 0.041553 33O 2dxz -0.108309 -0.075859 0.140142 -0.070714 0.036996 -0.033044 33O 2dyz 0.077498 -0.054207 0.028131 0.049488 -0.109747 -0.039398 33O 2dx2y2 0.004972 0.005219 -0.100626 0.003369 0.148158 0.067054 33O 2dxy -0.093873 -0.084212 -0.020198 -0.006312 -0.011529 -0.048761 33O 1f0 0.003974 -0.000630 0.000321 -0.002045 -0.007441 -0.003409 33O 1f+1 0.005846 -0.006424 -0.000687 0.001244 0.005394 0.008568 33O 1f-1 0.004066 -0.001800 -0.001450 0.001198 -0.004638 -0.008879 33O 1f+2 -0.006927 0.002728 0.002864 0.000369 -0.002714 -0.000631 33O 1f-2 0.000983 -0.001149 0.001503 -0.000704 -0.000451 0.001266 33O 1f+3 -0.003881 0.005446 0.000445 0.002946 -0.012956 -0.006664 33O 1f-3 0.000753 -0.001289 -0.002617 -0.000122 0.004603 0.002009 34O 1s 0.000583 -0.003386 0.001295 0.001622 0.004207 0.005117 34O 2s 0.003201 -0.008339 0.003276 0.005854 0.012390 0.016366 34O 3s -0.025593 -0.009124 -0.009220 -0.051068 -0.045978 -0.086365 34O 4s 0.027153 0.339291 -0.041301 0.168471 -0.066992 0.105987 34O 5s -0.425547 0.153492 0.301907 -0.313173 -0.638632 0.610540 34O 1pz 0.011275 0.064250 0.014510 0.023772 -0.140365 0.019840 34O 1px 0.008384 0.019416 -0.010338 0.000402 0.004155 0.024069 34O 1py 0.006875 -0.016480 -0.045720 0.005888 0.001723 0.072916 34O 2pz -0.011537 -0.047749 0.007554 -0.024756 0.107528 0.024142 34O 2px -0.046773 0.164582 0.013982 0.039876 -0.152167 0.040895 34O 2py 0.009669 -0.037185 0.043401 0.008613 0.104827 -0.189499 34O 3pz -0.238055 0.202360 -0.021240 0.009181 0.085745 -0.150766 34O 3px -0.296787 0.255415 -0.002394 0.105281 0.170984 0.379894 34O 3py 0.383962 -0.208306 -0.127504 -0.015263 -0.048697 0.214311 34O 1dz2 0.006480 0.000178 0.001319 0.001063 -0.003294 -0.000687 34O 1dxz -0.001369 -0.005374 0.002790 0.000336 0.003587 0.000342 34O 1dyz 0.000380 0.003180 -0.000098 0.001269 -0.000065 -0.005020 34O 1dx2y2 -0.002067 0.000953 0.003064 0.002286 0.002934 -0.012542 34O 1dxy 0.007936 0.004481 -0.001562 0.001918 -0.000779 -0.002650 34O 2dz2 0.124975 0.014955 0.018580 0.017412 -0.086782 0.043280 34O 2dxz -0.039776 0.024670 0.080232 -0.000180 -0.085399 -0.017658 34O 2dyz -0.048752 0.064234 -0.018104 0.047175 0.088664 -0.002680 34O 2dx2y2 -0.097020 0.101070 -0.014348 0.052439 0.056061 -0.047081 34O 2dxy 0.150940 0.010895 -0.079648 0.087050 0.151926 0.044041 34O 1f0 0.003649 0.000017 0.000912 0.000513 0.001536 -0.002795 34O 1f+1 -0.003041 -0.010575 0.002601 -0.000088 0.014624 -0.009837 34O 1f-1 -0.001892 -0.000421 -0.000743 -0.000068 0.000849 0.001062 34O 1f+2 0.000352 -0.000728 0.002772 0.001581 0.000214 -0.000242 34O 1f-2 0.003950 0.001134 0.000735 -0.001614 -0.003864 -0.006241 34O 1f+3 -0.004251 -0.003263 -0.000640 -0.004008 -0.002531 0.008393 34O 1f-3 0.003186 0.004834 0.001952 0.003669 -0.001574 0.002401 35O 1s -0.005477 0.003255 0.001273 0.000929 0.005235 0.002080 35O 2s -0.015297 0.008983 0.005284 0.003554 0.015056 0.006433 35O 3s 0.029913 -0.016632 -0.054089 -0.027846 -0.042818 -0.012639 35O 4s 0.259649 -0.184035 0.254111 0.075178 -0.243727 -0.243601 35O 5s 1.057391 -0.080737 -0.483892 -0.084196 -0.701989 0.088450 35O 1pz -0.039683 0.030875 0.020459 0.031412 -0.009130 0.042679 35O 1px 0.013356 0.009888 0.003257 -0.018228 0.010782 -0.002017 35O 1py -0.028805 -0.031339 -0.008061 0.044779 -0.019993 0.042732 35O 2pz 0.082050 -0.035403 -0.035284 0.009464 -0.060053 -0.097725 35O 2px 0.185463 -0.073511 0.063140 0.043443 -0.219704 -0.134180 35O 2py 0.148559 -0.021421 0.036575 -0.044489 -0.110554 -0.141385 35O 3pz 0.383101 -0.340139 -0.081825 -0.134376 0.124651 0.030537 35O 3px 0.609515 -0.365702 -0.411704 -0.310616 -0.085734 -0.178171 35O 3py 0.498719 -0.527931 -0.151734 -0.106668 0.337268 0.269995 35O 1dz2 -0.003188 0.001744 0.001903 0.003277 0.000888 -0.001510 35O 1dxz -0.002157 0.003890 0.001462 0.001709 0.001666 0.002966 35O 1dyz -0.007366 0.004982 0.001874 -0.001194 -0.003808 -0.009645 35O 1dx2y2 0.007470 -0.004708 -0.003646 0.000256 0.002637 0.004080 35O 1dxy 0.000395 0.002005 -0.001747 -0.002595 0.005485 -0.000505 35O 2dz2 -0.126663 0.095125 0.036467 0.070612 0.057928 0.040695 35O 2dxz 0.138063 0.020803 -0.007456 0.033851 -0.054816 0.083143 35O 2dyz -0.051172 0.131997 -0.006407 0.006189 -0.143823 -0.056892 35O 2dx2y2 0.113156 -0.034780 -0.089234 -0.044395 0.033689 -0.027869 35O 2dxy 0.188394 -0.090272 -0.066789 -0.061140 0.086910 0.096622 35O 1f0 -0.000393 0.002049 0.002420 -0.001497 0.001062 0.003260 35O 1f+1 -0.002663 0.005526 -0.001418 0.000401 -0.004279 -0.000524 35O 1f-1 -0.001419 0.001568 0.000177 0.003290 -0.000111 -0.001935 35O 1f+2 -0.001566 0.000900 -0.002064 0.003763 -0.004196 0.001009 35O 1f-2 0.002909 -0.002105 -0.001827 0.001951 0.003389 -0.003839 35O 1f+3 0.001028 0.001397 -0.001727 -0.002336 -0.000049 -0.002219 35O 1f-3 -0.003759 0.001867 -0.002748 -0.004144 0.012323 0.008338 414 415 416 417 418 419 2.52023 2.52125 2.52175 2.52712 2.55107 2.56794 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000316 0.001649 0.002315 0.002543 0.006332 -0.006347 0Cu 2s 0.000430 -0.000790 -0.002182 -0.001755 -0.004344 0.004540 0Cu 3s -0.003586 0.021154 0.027844 0.031690 0.078875 -0.078767 0Cu 4s -0.000969 -0.014365 -0.011159 -0.017860 -0.053408 0.050593 0Cu 5s 0.111240 -0.158703 -0.017877 -0.184431 -0.254905 0.066342 0Cu 6s -0.077664 0.023792 0.010431 0.059519 0.418971 -0.212490 0Cu 1pz -0.101550 0.025715 0.041268 0.049541 0.027517 0.008927 0Cu 1px -0.041805 0.014574 -0.019665 0.003296 -0.098321 -0.032425 0Cu 1py 0.032195 -0.033117 0.088906 0.004799 -0.013838 0.002146 0Cu 2pz 0.387365 -0.094606 -0.161067 -0.187492 -0.103386 -0.034298 0Cu 2px 0.159421 -0.054713 0.073554 -0.012582 0.375802 0.124173 0Cu 2py -0.123195 0.128844 -0.337021 -0.014852 0.049820 -0.007081 0Cu 3pz -0.606011 0.120055 0.284142 0.282237 0.149695 0.056702 0Cu 3px -0.248647 0.078678 -0.103591 0.019228 -0.597818 -0.199354 0Cu 3py 0.194681 -0.224906 0.511829 -0.006269 -0.050967 0.000111 0Cu 1dz2 0.030628 -0.007294 0.003910 0.021652 0.001738 -0.019481 0Cu 1dxz -0.044656 -0.018081 -0.006157 -0.000356 0.002728 -0.027895 0Cu 1dyz 0.017484 -0.037550 -0.012463 0.033847 0.009117 -0.005288 0Cu 1dx2y2 -0.006574 -0.021938 -0.004191 0.000239 0.015774 0.036914 0Cu 1dxy -0.006906 -0.002343 -0.024102 0.019804 -0.034217 0.014410 0Cu 2dz2 -0.011156 -0.000739 -0.004903 0.000677 0.012872 -0.002314 0Cu 2dxz 0.023095 0.012481 0.012767 0.002276 0.019923 -0.002680 0Cu 2dyz 0.006507 0.005097 -0.005129 0.012341 -0.006303 -0.001505 0Cu 2dx2y2 0.004716 0.011358 -0.009823 -0.002630 -0.043887 0.006410 0Cu 2dxy 0.018568 -0.004862 0.006777 -0.002605 0.008815 0.004292 0Cu 3dz2 -0.109089 0.034942 0.017156 -0.138851 -0.092505 0.121486 0Cu 3dxz 0.101784 0.039947 -0.053782 -0.009976 -0.125682 0.169730 0Cu 3dyz -0.161035 0.175142 0.112131 -0.261288 -0.019047 0.036511 0Cu 3dx2y2 0.001372 0.061551 0.086937 0.013313 0.166347 -0.241484 0Cu 3dxy -0.088790 0.042706 0.124833 -0.080509 0.141790 -0.103724 0Cu 4pz 0.740908 -0.325389 -0.299845 -0.431234 -0.238513 -0.114964 0Cu 4px 0.239579 -0.124607 0.152309 0.006914 0.774804 0.256561 0Cu 4py -0.067802 0.352081 -0.805618 -0.079458 -0.004521 0.054414 0Cu 4dz2 0.135616 0.131461 0.019574 -0.230195 -0.128489 -0.112422 0Cu 4dxz 0.026275 -0.022405 -0.081424 -0.012242 -0.221049 -0.179763 0Cu 4dyz 0.453801 0.466443 0.040993 -0.592959 0.141596 -0.047061 0Cu 4dx2y2 -0.068129 0.133208 -0.073923 0.027729 0.444535 0.275068 0Cu 4dxy 0.158920 0.372092 -0.159094 -0.101907 -0.091111 0.149000 0Cu 1f0 0.000874 0.000025 -0.003392 -0.002939 0.002906 -0.002542 0Cu 1f+1 -0.002519 -0.003755 0.001477 -0.000716 -0.000114 0.001099 0Cu 1f-1 0.001716 -0.005294 0.002257 -0.006624 0.001990 -0.000897 0Cu 1f+2 0.003172 0.006114 -0.005798 0.000621 0.004267 0.001180 0Cu 1f-2 0.001542 -0.003757 -0.003018 -0.001475 0.003617 -0.000480 0Cu 1f+3 -0.001086 -0.001453 0.004346 0.000918 -0.002480 0.002832 0Cu 1f-3 -0.000320 -0.000025 -0.000906 -0.002597 0.001885 0.001228 1Cu 1s -0.001135 0.000920 0.002310 0.002106 0.006853 0.005806 1Cu 2s 0.000298 -0.000619 -0.002095 -0.001540 -0.004737 -0.004257 1Cu 3s -0.014970 0.011508 0.027920 0.026106 0.085300 0.071889 1Cu 4s 0.012702 -0.005335 -0.012140 -0.013509 -0.057260 -0.045128 1Cu 5s 0.090372 -0.160421 -0.012403 -0.182931 -0.262450 -0.072886 1Cu 6s 0.019345 0.062338 -0.006102 0.055913 0.430326 0.211364 1Cu 1pz -0.034728 -0.091597 -0.027497 -0.067691 -0.027948 0.009429 1Cu 1px -0.010153 -0.038394 0.025704 -0.008276 0.097160 -0.035691 1Cu 1py -0.018768 0.035559 -0.093045 -0.007798 0.013078 0.003817 1Cu 2pz 0.136395 0.347729 0.108071 0.257122 0.105029 -0.035963 1Cu 2px 0.039705 0.145991 -0.096702 0.031662 -0.371363 0.136771 1Cu 2py 0.073632 -0.137257 0.352664 0.026551 -0.046890 -0.013711 1Cu 3pz -0.245525 -0.530499 -0.197304 -0.393942 -0.152247 0.057169 1Cu 3px -0.069788 -0.224393 0.140726 -0.049536 0.590744 -0.220378 1Cu 3py -0.135301 0.228566 -0.534535 -0.014566 0.046118 0.012868 1Cu 1dz2 -0.015834 -0.030713 0.008311 0.015972 0.003339 0.019663 1Cu 1dxz 0.039675 0.019324 -0.015499 0.008857 0.004879 0.027173 1Cu 1dyz 0.010235 -0.041389 -0.011543 0.031105 0.009053 0.003136 1Cu 1dx2y2 0.019611 -0.009655 -0.006826 0.005137 0.014089 -0.038724 1Cu 1dxy -0.002372 0.000965 -0.023390 0.021695 -0.034876 -0.013006 1Cu 2dz2 0.006306 0.007394 -0.006625 0.001639 0.012837 0.000997 1Cu 2dxz -0.021865 -0.007396 0.017885 -0.002765 0.020152 0.002259 1Cu 2dyz -0.011399 -0.003098 -0.003028 0.010277 -0.005839 0.001684 1Cu 2dx2y2 -0.012788 0.004363 -0.007799 -0.004534 -0.045023 -0.003672 1Cu 2dxy -0.005491 -0.016478 0.009163 -0.005869 0.008303 -0.005023 1Cu 3dz2 0.066160 0.126738 0.000706 -0.109473 -0.100530 -0.115428 1Cu 3dxz -0.098181 -0.050006 -0.032837 -0.031960 -0.138853 -0.164274 1Cu 3dyz 0.030091 0.267289 0.089295 -0.228018 -0.021269 -0.026780 1Cu 3dx2y2 -0.033348 0.037485 0.088577 -0.001397 0.182109 0.236574 1Cu 3dxy 0.056663 0.107257 0.103729 -0.067349 0.148542 0.098997 1Cu 4pz 0.151823 0.724540 0.201362 0.520375 0.238169 -0.118268 1Cu 4px 0.030046 0.236039 -0.187484 0.008805 -0.768326 0.285703 1Cu 4py 0.333399 -0.198846 0.788314 0.135645 0.013226 0.024775 1Cu 4dz2 -0.127902 -0.001357 0.045801 -0.272223 -0.127077 0.132550 1Cu 4dxz -0.008617 -0.038036 -0.071470 -0.009997 -0.205839 0.182989 1Cu 4dyz -0.511116 0.024040 0.142158 -0.714346 0.136218 0.076148 1Cu 4dx2y2 -0.083865 0.134115 -0.077016 0.037741 0.436839 -0.280782 1Cu 4dxy -0.381711 0.106181 -0.108683 -0.177587 -0.108089 -0.136702 1Cu 1f0 0.000512 0.000757 0.003247 0.003300 -0.002932 -0.002241 1Cu 1f+1 -0.004900 0.000287 -0.000639 -0.000176 0.000171 0.001066 1Cu 1f-1 -0.005126 0.003584 -0.002002 0.006188 -0.001952 -0.000919 1Cu 1f+2 0.008018 -0.000707 0.004575 0.000762 -0.004129 0.001657 1Cu 1f-2 -0.001727 0.003530 0.002916 0.001219 -0.003643 -0.000069 1Cu 1f+3 -0.002494 -0.000165 -0.003893 -0.001314 0.002605 0.002468 1Cu 1f-3 -0.000450 -0.000603 0.000883 0.002303 -0.001809 0.001328 2C 1s 0.003420 0.003194 0.000254 0.000578 0.000953 -0.000179 2C 2s 0.010220 0.007966 0.000757 0.002274 0.003060 -0.000078 2C 3s -0.358283 -0.321906 -0.077529 0.002585 -0.291508 0.021202 2C 4s 1.601120 1.700820 0.432228 -0.369896 1.451175 -0.122685 2C 5s -0.137387 1.123541 0.451861 -0.932606 -0.193930 0.011360 2C 1pz -0.154563 -0.125292 -0.029081 0.069651 -0.065882 -0.057995 2C 1px 0.012187 -0.141059 -0.032844 -0.067630 0.000440 0.135714 2C 1py -0.034532 -0.016737 -0.001652 -0.097125 -0.088470 0.060506 2C 2pz 0.439786 0.382025 0.364485 0.049263 0.627724 -0.246121 2C 2px -0.384704 0.076578 -0.648954 0.306059 0.031751 0.137042 2C 2py 1.222303 1.403376 0.101843 -0.917285 0.406171 0.252352 2C 3pz 0.166089 0.270721 0.141413 -0.329859 0.043835 0.126835 2C 3px 0.004533 0.326517 -0.021080 0.107213 0.036579 -0.283754 2C 3py -0.155597 0.153417 0.053472 -0.026397 -0.094909 -0.107447 2C 1dz2 -0.063427 -0.031829 0.025082 0.085397 0.003633 -0.042877 2C 1dxz -0.063534 -0.082434 -0.060278 0.041191 0.007640 0.016443 2C 1dyz 0.120033 0.111507 0.033523 -0.063832 0.057872 0.001242 2C 1dx2y2 -0.021134 -0.017467 0.004775 -0.018722 -0.038714 -0.008815 2C 1dxy 0.021245 0.046589 -0.061365 -0.048637 -0.011492 0.054041 2C 2dz2 0.672586 0.293210 0.052918 -0.788440 0.079593 0.473584 2C 2dxz 0.211928 0.956953 0.215736 0.031919 0.051533 -0.472518 2C 2dyz -0.263638 -0.177832 -0.103985 0.369238 0.148972 -0.109458 2C 2dx2y2 -0.201712 0.121989 -0.075987 0.080159 -0.138065 0.012346 2C 2dxy -0.203972 0.030600 0.267241 0.380330 0.001350 -0.493008 2C 1f0 -0.000720 -0.006242 -0.037723 -0.047757 -0.023796 0.076507 2C 1f+1 -0.079454 -0.051259 0.027871 0.083094 0.029941 -0.074169 2C 1f-1 0.074685 0.082907 0.034267 -0.016837 0.049838 -0.035711 2C 1f+2 0.002214 0.047576 0.026540 -0.036288 -0.060058 -0.015344 2C 1f-2 0.040594 0.067818 0.006784 -0.028134 0.005085 0.024139 2C 1f+3 0.000328 -0.014982 -0.027611 -0.038108 -0.013087 0.062691 2C 1f-3 -0.021373 -0.059994 -0.020546 0.043674 0.043493 0.005732 3C 1s 0.000770 -0.001333 0.000431 0.000417 0.000690 -0.000733 3C 2s 0.000571 -0.003523 0.000959 -0.000179 0.002793 -0.003148 3C 3s -0.149412 0.103904 0.026317 -0.113307 -0.281548 0.039165 3C 4s 0.918109 -0.669200 -0.339549 0.821395 1.373625 -0.104795 3C 5s 1.006512 -0.866292 -0.559984 0.901392 -0.447480 0.347603 3C 1pz -0.012289 -0.015666 -0.079036 0.028424 -0.053424 -0.097477 3C 1px 0.015980 -0.043684 0.094800 0.018828 -0.100003 0.139570 3C 1py 0.097191 -0.054927 -0.013274 0.090679 0.045353 -0.007824 3C 2pz 1.060553 -0.370947 -0.723111 0.919166 0.320332 -0.537491 3C 2px 0.568549 -0.614208 -0.411200 -0.067706 0.552405 0.086872 3C 2py 0.037461 0.120476 -0.210176 -0.201141 -0.433080 -0.204887 3C 3pz 0.023548 -0.135185 0.096054 0.114923 -0.151271 0.210957 3C 3px -0.030498 -0.082047 -0.286371 -0.068031 0.022058 -0.258265 3C 3py -0.323912 0.244012 0.175167 -0.245943 0.009889 -0.058334 3C 1dz2 0.025855 0.028237 -0.038204 0.028905 0.019963 -0.041761 3C 1dxz 0.028303 -0.025207 0.002627 -0.023116 0.054115 0.039839 3C 1dyz -0.106451 0.018777 0.082784 -0.085798 -0.041126 0.053294 3C 1dx2y2 0.105460 -0.062025 -0.072454 0.030792 0.006899 -0.016312 3C 1dxy -0.053419 0.044065 -0.038178 -0.000632 -0.034392 -0.031182 3C 2dz2 -0.063567 0.021131 0.253508 -0.296638 0.066755 0.380783 3C 2dxz -0.007485 0.173870 -0.167417 0.080617 0.091523 -0.284152 3C 2dyz 0.320243 0.000346 -0.613545 0.187084 0.033069 -0.505183 3C 2dx2y2 -0.754114 0.458409 0.250446 -0.462524 -0.069375 -0.082012 3C 2dxy 0.120362 -0.189254 0.633721 0.147203 -0.368390 0.571261 3C 1f0 -0.059065 0.057218 0.002100 -0.033856 0.000214 -0.032853 3C 1f+1 0.003530 0.017277 0.053638 -0.041943 0.022927 0.094831 3C 1f-1 0.001735 -0.030545 0.009192 0.025706 -0.041157 0.010236 3C 1f+2 -0.053074 0.030327 0.016434 -0.047126 -0.027476 0.024141 3C 1f-2 0.001853 -0.021482 -0.019990 0.036952 -0.055302 -0.058118 3C 1f+3 -0.006218 0.044278 -0.026723 0.023114 0.050034 -0.073009 3C 1f-3 0.052136 -0.001559 -0.056906 0.036457 -0.000671 -0.050143 4C 1s 0.011433 0.001399 -0.000265 0.004518 0.002121 0.000114 4C 2s 0.030646 -0.001456 -0.002656 0.014037 0.000086 0.000420 4C 3s -0.078671 0.248129 0.099552 -0.145258 0.260872 -0.022649 4C 4s -0.492871 -1.334079 -0.492079 0.595191 -1.419951 0.072843 4C 5s -0.184391 -0.501851 -0.222545 0.749771 -0.340891 -0.151825 4C 1pz -0.131337 -0.060065 -0.020947 -0.015049 -0.063984 -0.002592 4C 1px -0.031967 0.032118 0.037808 0.034708 -0.051635 0.019243 4C 1py -0.079253 -0.050924 -0.014313 0.025567 -0.038707 0.000905 4C 2pz 0.994557 0.623893 0.232124 -0.010732 0.597087 -0.051723 4C 2px -0.066166 0.000341 -0.342153 -0.068364 0.317189 -0.051653 4C 2py 0.579801 0.531076 0.065610 -0.184953 0.394795 -0.007473 4C 3pz 0.133455 1.268893 0.387184 -0.498417 -0.001691 -0.251313 4C 3px 0.012839 -0.269755 0.249864 -0.426400 -0.074434 0.602969 4C 3py 0.266935 0.687178 0.300825 -0.529172 0.163732 0.120014 4C 1dz2 0.047699 0.079505 0.014710 0.009595 0.055114 -0.013592 4C 1dxz 0.034926 -0.005112 0.017972 -0.037115 0.050247 0.016303 4C 1dyz 0.088184 0.051640 0.022045 -0.014687 0.090692 -0.006354 4C 1dx2y2 0.056383 -0.040850 0.000133 -0.016792 0.005279 0.015593 4C 1dxy 0.007542 0.063477 -0.019225 0.044578 -0.012293 -0.031143 4C 2dz2 0.023620 -0.601784 0.071508 -0.066230 -0.199439 0.327344 4C 2dxz -0.430295 0.323353 -0.217768 0.615119 -0.076626 -0.440169 4C 2dyz -0.224842 -0.488634 -0.133210 0.269272 -0.213824 0.065107 4C 2dx2y2 0.072311 0.347475 0.014811 -0.360111 -0.101677 0.032093 4C 2dxy -0.335810 0.362707 -0.113878 0.308507 -0.026229 -0.468948 4C 1f0 -0.061122 -0.022395 0.040279 0.064125 -0.017068 -0.061753 4C 1f+1 0.003871 -0.007711 -0.034511 0.005102 -0.013277 0.037445 4C 1f-1 -0.024100 -0.067969 -0.004054 -0.008927 -0.000266 0.024619 4C 1f+2 -0.078506 -0.065334 -0.035997 -0.021798 -0.057242 0.040099 4C 1f-2 -0.041646 0.012176 -0.036273 0.034714 -0.004564 -0.012930 4C 1f+3 -0.042112 -0.013050 -0.022500 0.009860 0.007356 -0.008169 4C 1f-3 0.111123 0.044080 -0.008887 -0.022187 0.050808 0.006015 5C 1s 0.010458 0.007007 -0.000048 -0.002515 0.002550 0.002425 5C 2s 0.029348 0.023223 -0.001071 -0.011367 0.001753 0.008086 5C 3s -0.219830 -0.315215 0.040647 0.237545 0.199857 -0.092083 5C 4s -0.027492 0.970780 0.019238 -1.079037 -1.105036 0.182968 5C 5s -1.023338 0.170510 0.113493 -0.782592 -0.044119 -0.201393 5C 1pz -0.066237 -0.015492 0.035717 -0.034457 -0.046198 -0.005351 5C 1px -0.074644 0.030093 -0.012994 0.005082 0.013186 0.013570 5C 1py 0.103182 0.033478 -0.040133 0.000271 0.087679 0.016876 5C 2pz 0.367450 -0.042747 -0.216355 0.284774 0.351734 -0.043600 5C 2px 0.596997 -0.231951 -0.080390 -0.033827 0.249165 -0.048672 5C 2py -0.558720 0.006681 0.208289 -0.180422 -0.695283 -0.040450 5C 3pz 0.437350 -0.527043 -0.609326 0.228361 0.166976 -0.181953 5C 3px 0.492971 -0.260323 0.173403 0.549308 -0.140405 0.632755 5C 3py -0.293920 0.981040 0.645485 -0.495061 0.090236 0.034454 5C 1dz2 -0.040839 -0.009026 0.064769 0.014934 -0.032052 0.022471 5C 1dxz -0.002817 -0.012594 -0.055342 0.003619 0.019254 -0.029407 5C 1dyz -0.044089 0.012721 -0.000997 -0.025393 -0.061985 -0.013970 5C 1dx2y2 -0.048789 0.012867 0.007158 -0.039339 -0.063714 0.005338 5C 1dxy -0.039526 0.022865 -0.058442 -0.034839 -0.036230 -0.028343 5C 2dz2 0.005745 0.044754 0.320633 0.028599 0.014144 0.273613 5C 2dxz -0.179948 0.268451 -0.117653 -0.359955 0.241844 -0.342670 5C 2dyz 0.085500 -0.225223 -0.329011 0.141985 0.289647 -0.280318 5C 2dx2y2 0.293667 -0.211464 -0.598044 0.079706 0.327437 -0.283487 5C 2dxy 0.222234 -0.227015 0.435597 0.505565 -0.216385 0.449923 5C 1f0 0.028211 -0.003813 -0.012932 0.027119 0.000933 0.006924 5C 1f+1 0.045072 -0.018615 -0.024211 0.008683 0.047661 -0.029492 5C 1f-1 -0.079236 -0.006178 0.029269 -0.031195 -0.030797 -0.006524 5C 1f+2 0.059777 -0.020627 -0.011503 -0.003585 0.024031 0.014246 5C 1f-2 -0.020256 -0.011929 0.057024 0.014693 -0.077575 0.039321 5C 1f+3 0.008573 -0.037517 0.061347 -0.025550 0.002390 0.071013 5C 1f-3 0.038145 -0.033987 -0.024159 -0.010796 0.023110 0.018530 6C 1s -0.011248 -0.003067 0.002549 -0.004802 0.002553 -0.002235 6C 2s -0.033432 -0.006303 0.006392 -0.018258 0.001728 -0.007269 6C 3s 0.323833 -0.038718 -0.018020 0.314409 0.200337 0.076257 6C 4s -0.473803 0.683774 0.041535 -1.196018 -1.092684 -0.113217 6C 5s 0.630597 1.001936 -0.057061 -0.546909 -0.026906 0.222825 6C 1pz -0.066823 -0.046392 -0.018669 0.022078 0.045928 -0.006169 6C 1px -0.016155 -0.069933 0.026226 -0.014130 -0.013026 0.015136 6C 1py 0.096261 0.056777 0.013083 0.016587 -0.087322 0.021262 6C 2pz 0.301132 0.326745 0.121823 -0.249596 -0.355738 -0.028337 6C 2px 0.182436 0.571232 -0.027174 0.110317 -0.253576 -0.039456 6C 2py -0.428105 -0.410694 -0.065462 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0.067934 -0.183761 0.000941 -0.057911 -0.164416 32O 5s 0.069515 0.006422 -0.100658 -0.122285 -0.393093 0.104160 32O 1pz 0.143446 0.027552 0.044489 0.057653 0.081218 -0.003783 32O 1px 0.010745 0.001402 -0.082791 -0.019165 -0.358535 0.028518 32O 1py 0.042377 0.011552 -0.030390 -0.034064 -0.091103 0.074821 32O 2pz -0.121036 -0.052213 -0.057413 -0.069898 -0.159268 -0.001465 32O 2px -0.016414 -0.027393 0.133748 0.042594 0.441820 0.044887 32O 2py -0.025354 0.005625 0.036320 0.041156 0.225866 -0.174204 32O 3pz -0.082450 -0.101020 -0.031988 -0.084041 0.162694 -0.017005 32O 3px -0.019592 -0.121278 -0.027403 -0.136586 -0.545934 0.021647 32O 3py -0.073159 0.102990 -0.249658 0.007050 -0.255916 -0.024555 32O 1dz2 0.000633 0.002801 -0.000060 0.001278 -0.003466 0.003015 32O 1dxz -0.003987 -0.004248 -0.002346 -0.001404 -0.003849 0.003926 32O 1dyz -0.003508 -0.002384 0.000543 -0.001074 0.001182 -0.000064 32O 1dx2y2 -0.000647 -0.002719 0.001440 -0.000776 0.000619 -0.004872 32O 1dxy -0.001540 0.001100 -0.002790 -0.000464 0.001562 -0.002322 32O 2dz2 0.143016 0.030604 0.130455 0.017258 0.228801 0.028694 32O 2dxz -0.077412 -0.083684 0.051743 -0.032735 0.259868 0.021509 32O 2dyz -0.009811 -0.053517 -0.015042 -0.013105 -0.038697 -0.004618 32O 2dx2y2 -0.018678 -0.058811 0.015176 -0.052156 -0.105672 -0.028615 32O 2dxy -0.009084 -0.031875 0.010316 -0.014082 0.006738 0.026552 32O 1f0 -0.000516 0.001944 -0.004184 0.000787 0.003825 -0.003778 32O 1f+1 -0.000440 -0.003772 0.002525 -0.001315 -0.002564 0.002797 32O 1f-1 -0.000582 -0.000561 -0.005351 -0.000941 -0.002192 -0.007256 32O 1f+2 -0.000439 -0.000099 0.001720 0.000438 -0.004964 0.000161 32O 1f-2 0.001937 0.007254 -0.005359 -0.000284 -0.000366 -0.006149 32O 1f+3 -0.002022 -0.001270 -0.002113 -0.000120 -0.006418 -0.004741 32O 1f-3 -0.002764 -0.001116 -0.003585 0.000013 -0.005654 0.001959 33O 1s 0.005468 -0.000423 -0.004139 -0.001369 0.001595 0.002168 33O 2s 0.016254 0.000404 -0.013551 -0.002601 0.005217 0.009477 33O 3s -0.057929 -0.035077 0.087361 -0.027632 -0.037942 -0.107541 33O 4s -0.124787 0.309767 -0.240058 0.338313 0.002429 0.510238 33O 5s 0.349339 -0.245431 -0.016788 0.676073 0.569843 -0.430482 33O 1pz -0.065752 -0.017781 0.000941 0.002211 0.043005 0.017782 33O 1px -0.021345 -0.089463 -0.011039 -0.011922 0.033843 -0.044586 33O 1py 0.096911 -0.168528 0.028064 -0.178944 0.004243 -0.176789 33O 2pz 0.112947 0.063822 -0.083450 0.135986 0.015181 0.028563 33O 2px 0.150304 -0.026550 0.078520 -0.158234 -0.081157 -0.077610 33O 2py -0.070926 0.190478 -0.054480 0.254737 -0.013107 0.210674 33O 3pz 0.119347 0.069588 -0.014665 -0.371315 0.095678 -0.004134 33O 3px -0.294383 -0.430176 0.217946 0.059698 -0.218769 -0.086453 33O 3py 0.119540 -0.307993 0.011782 -0.481155 0.060963 -0.328251 33O 1dz2 0.009341 -0.002648 -0.008188 -0.002348 0.001638 -0.006300 33O 1dxz 0.007071 0.004095 -0.003673 0.000938 0.005170 0.001806 33O 1dyz 0.001958 0.002911 -0.007903 0.003099 0.000284 0.000378 33O 1dx2y2 0.000006 -0.003805 0.004675 -0.003100 0.000804 -0.001077 33O 1dxy 0.004031 0.002297 0.001237 0.000715 0.001218 0.002615 33O 2dz2 0.090624 -0.204103 0.054701 0.060059 0.132713 -0.098217 33O 2dxz 0.072705 -0.019357 -0.008424 -0.016928 0.029467 0.004522 33O 2dyz 0.028116 -0.124797 0.045186 0.033194 0.067094 -0.137101 33O 2dx2y2 -0.040345 0.084269 -0.026261 -0.088434 0.005534 0.033765 33O 2dxy -0.018192 0.145285 0.011021 0.034929 -0.015515 0.116728 33O 1f0 0.010009 -0.000585 -0.002567 -0.000337 -0.004459 -0.003771 33O 1f+1 -0.003306 0.003239 -0.003830 0.001257 0.003985 -0.000631 33O 1f-1 0.009639 -0.005888 -0.013864 0.001070 0.000381 -0.002185 33O 1f+2 -0.005424 0.005230 0.005046 0.001499 0.004742 0.005289 33O 1f-2 -0.000381 -0.006024 0.000913 -0.005691 0.009348 -0.001570 33O 1f+3 0.002584 0.004249 -0.003859 0.000326 0.001116 -0.000217 33O 1f-3 -0.000344 -0.001398 -0.003188 0.000980 0.006049 0.001176 34O 1s -0.003113 0.001794 -0.003193 -0.000447 0.002459 -0.003528 34O 2s -0.009881 0.005411 -0.007841 -0.000603 0.006704 -0.013920 34O 3s 0.046226 -0.038712 -0.008415 -0.017691 -0.014033 0.130317 34O 4s 0.050763 0.164398 0.364762 0.186490 -0.282161 -0.502881 34O 5s -0.039591 0.467242 0.449136 -0.359839 0.536381 0.336074 34O 1pz -0.059202 0.051102 -0.222804 -0.049432 0.135648 0.173326 34O 1px -0.011390 -0.048930 0.009822 0.026960 -0.022502 -0.038191 34O 1py 0.042781 -0.007341 -0.003534 0.016766 -0.075010 -0.018873 34O 2pz 0.084626 -0.012302 0.257124 0.029021 -0.128090 -0.187975 34O 2px 0.086236 0.203605 0.227103 0.068696 -0.054871 -0.073346 34O 2py -0.079932 -0.105107 0.011421 -0.008320 0.068739 -0.000280 34O 3pz -0.306768 -0.111812 -0.507958 -0.165190 0.227394 0.316953 34O 3px 0.089752 -0.005295 -0.123954 0.385973 -0.038884 -0.106591 34O 3py 0.031803 0.086376 0.338902 0.024505 -0.083774 -0.012678 34O 1dz2 0.003170 -0.001458 0.006798 0.002442 -0.001353 -0.003753 34O 1dxz 0.001339 0.005649 0.001695 0.002527 -0.001495 0.001714 34O 1dyz -0.006357 -0.008380 -0.002614 -0.004212 0.001403 0.001107 34O 1dx2y2 -0.000138 -0.008487 0.001857 -0.004152 -0.002107 -0.001318 34O 1dxy 0.001804 -0.007775 0.004195 -0.000463 0.003552 -0.005067 34O 2dz2 0.064261 0.024416 0.070369 0.030397 -0.064635 -0.045115 34O 2dxz -0.071135 0.082772 -0.061275 -0.135635 0.192757 0.158745 34O 2dyz -0.074261 -0.044190 -0.037465 0.008872 -0.087640 -0.063185 34O 2dx2y2 -0.002737 -0.066266 0.042661 0.096923 -0.142542 -0.044701 34O 2dxy 0.023700 -0.089463 0.010101 0.154416 -0.138850 -0.082291 34O 1f0 0.000301 -0.008534 0.003688 0.002028 -0.001956 -0.002406 34O 1f+1 -0.004186 -0.005848 -0.000924 -0.003636 0.004187 -0.001082 34O 1f-1 -0.000299 -0.000676 0.000350 0.000002 -0.003553 -0.001725 34O 1f+2 0.001937 -0.008865 0.007910 -0.001379 -0.005163 -0.002014 34O 1f-2 0.000263 -0.013326 -0.000868 -0.000485 0.000633 -0.000235 34O 1f+3 -0.002467 0.008711 -0.008278 -0.004101 -0.007151 0.005946 34O 1f-3 0.006476 0.000419 -0.002758 -0.004639 -0.004323 0.000332 35O 1s 0.003776 0.002739 0.001011 0.003432 0.001703 -0.002594 35O 2s 0.012953 0.008003 0.003575 0.010101 0.005240 -0.010890 35O 3s -0.088249 -0.015687 -0.037952 -0.042550 -0.030311 0.113539 35O 4s 0.332664 -0.199159 0.182930 -0.057299 -0.036775 -0.500738 35O 5s -0.001219 -0.461390 -0.161456 0.476770 0.243252 0.281679 35O 1pz -0.107139 -0.014689 0.033278 0.044520 0.051869 0.000741 35O 1px 0.069720 -0.059091 -0.005653 -0.120674 -0.000130 -0.115118 35O 1py -0.088586 0.170153 0.015774 0.157333 -0.001639 0.127433 35O 2pz 0.156714 0.061351 -0.035442 0.063438 -0.086237 0.028310 35O 2px -0.001214 -0.080082 0.112848 0.126343 -0.008295 0.009455 35O 2py 0.161385 -0.270567 0.034764 -0.147353 0.022508 -0.203052 35O 3pz -0.295775 0.205312 0.110416 0.003625 0.111324 0.006049 35O 3px 0.059655 -0.025653 0.256990 -0.372054 0.089798 -0.209685 35O 3py -0.186209 0.390987 0.152751 0.126263 0.107443 0.209610 35O 1dz2 0.007210 0.005354 0.004721 0.007298 -0.000123 0.001452 35O 1dxz 0.000202 0.001004 0.003688 0.004731 -0.000969 0.005338 35O 1dyz 0.005986 -0.002969 0.007582 0.002280 0.002805 -0.001585 35O 1dx2y2 -0.003822 0.004006 -0.004425 0.001466 -0.002881 0.002449 35O 1dxy -0.003263 -0.003376 0.001687 0.000417 0.001997 0.003267 35O 2dz2 -0.027322 0.041945 -0.045661 0.119357 0.047641 0.051037 35O 2dxz -0.093066 -0.038976 -0.057423 0.172075 0.038334 0.058525 35O 2dyz -0.075964 -0.063183 -0.020314 0.098015 0.080614 0.052268 35O 2dx2y2 0.007279 -0.006104 0.033585 -0.171432 -0.076384 -0.093460 35O 2dxy -0.110835 -0.024226 0.026507 0.080860 0.079595 0.119596 35O 1f0 -0.000163 -0.001196 0.006877 0.000044 0.005743 0.000074 35O 1f+1 0.010178 0.001725 -0.000236 0.004648 -0.007009 0.003320 35O 1f-1 0.000096 0.007284 0.007287 0.015275 -0.000784 0.005772 35O 1f+2 -0.002224 0.005234 -0.010593 -0.002721 -0.009894 -0.000466 35O 1f-2 0.003366 -0.001400 -0.000528 0.005633 -0.005114 -0.000412 35O 1f+3 0.003291 -0.004082 -0.000076 -0.000700 0.000212 0.000376 35O 1f-3 -0.003483 -0.003085 -0.003915 -0.002264 0.004300 0.002273 420 421 422 423 424 425 2.57721 2.58163 2.58676 2.60340 2.60677 2.60837 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000171 0.001626 -0.000477 0.015438 -0.008170 0.004695 0Cu 2s -0.000107 -0.000252 0.000198 -0.007709 0.004618 -0.001474 0Cu 3s 0.002143 0.021720 -0.006164 0.197407 -0.103462 0.061407 0Cu 4s -0.001359 -0.022370 0.005060 -0.144267 0.079641 -0.062367 0Cu 5s 0.013368 0.324640 -0.031903 -0.306550 -0.362249 0.145177 0Cu 6s 0.033259 -0.313730 0.021219 -0.040945 0.160357 0.026636 0Cu 1pz 0.002938 -0.003628 -0.004719 0.005631 -0.001835 -0.002710 0Cu 1px -0.000864 0.031041 -0.003460 0.002884 0.007755 -0.016259 0Cu 1py -0.003662 0.014536 -0.006122 0.032970 0.033015 0.071835 0Cu 2pz -0.011311 0.013967 0.011740 -0.021458 0.006804 0.010614 0Cu 2px 0.003254 -0.117340 0.011229 -0.010071 -0.029139 0.061380 0Cu 2py 0.014063 -0.061602 0.023353 -0.123659 -0.125699 -0.273094 0Cu 3pz 0.018355 -0.022021 0.038203 0.034332 -0.009078 -0.018662 0Cu 3px -0.004835 0.174311 0.000486 0.005395 0.042060 -0.088872 0Cu 3py -0.022879 0.152304 -0.037476 0.174423 0.192593 0.412735 0Cu 1dz2 -0.032789 -0.003160 0.005429 0.002647 -0.002329 0.005274 0Cu 1dxz -0.003609 -0.002455 -0.008571 -0.000656 0.001871 -0.002309 0Cu 1dyz -0.004936 0.004176 -0.001027 0.003705 -0.005065 -0.005794 0Cu 1dx2y2 -0.013429 0.013635 -0.002497 0.003078 -0.003960 -0.000838 0Cu 1dxy -0.006623 -0.017326 -0.002330 -0.015851 0.016405 0.011130 0Cu 2dz2 0.019561 -0.000814 -0.002555 0.009194 -0.010817 0.002260 0Cu 2dxz 0.001388 -0.001878 0.004593 0.014970 -0.019198 0.013385 0Cu 2dyz -0.003686 -0.003854 0.004958 0.001030 0.001725 0.004885 0Cu 2dx2y2 0.007253 -0.004828 0.001663 -0.023718 0.028299 -0.016294 0Cu 2dxy 0.000562 0.013635 0.002565 0.002706 0.001687 -0.006626 0Cu 3dz2 0.059313 0.015850 -0.017204 -0.070387 0.064819 -0.035144 0Cu 3dxz 0.005072 0.034624 0.026044 -0.083876 0.083786 -0.063029 0Cu 3dyz 0.072553 -0.005439 -0.008452 -0.026263 0.014825 0.000445 0Cu 3dx2y2 0.021909 -0.050961 0.009873 0.119656 -0.117668 0.086439 0Cu 3dxy 0.037255 0.025134 -0.006255 0.083901 -0.098946 -0.029277 0Cu 4pz -0.005241 -0.038020 -0.103215 -0.143905 -0.046370 0.035530 0Cu 4px 0.004677 -0.263135 -0.023637 0.143867 0.046839 0.087997 0Cu 4py 0.034937 -0.332298 0.109883 -0.309826 -0.279654 -0.392003 0Cu 4dz2 -0.187324 0.065383 -0.192165 -0.164653 0.086565 0.128315 0Cu 4dxz -0.027996 0.223329 0.215715 -0.166474 0.126032 0.210537 0Cu 4dyz 0.016534 0.007875 -0.046661 -0.088041 0.048297 0.046993 0Cu 4dx2y2 -0.018143 -0.288293 0.103736 0.341403 -0.246429 -0.277591 0Cu 4dxy 0.008053 0.139624 -0.045152 -0.013660 -0.155628 -0.205851 0Cu 1f0 -0.000277 0.005838 -0.002764 -0.001637 -0.001202 -0.002698 0Cu 1f+1 0.000757 0.000780 0.002866 -0.001103 0.000381 -0.001015 0Cu 1f-1 -0.000493 0.007278 0.007573 -0.003571 -0.000409 -0.001261 0Cu 1f+2 -0.001067 0.002201 -0.009983 -0.000261 -0.000197 -0.003269 0Cu 1f-2 0.001067 0.007163 -0.000917 -0.002813 -0.000451 -0.002093 0Cu 1f+3 0.000433 -0.004369 0.005308 0.000488 0.001223 0.000529 0Cu 1f-3 -0.000464 0.002869 -0.000683 -0.001399 0.000765 0.000022 1Cu 1s -0.000398 0.001867 -0.000433 0.010491 0.013453 -0.006850 1Cu 2s 0.000207 -0.000399 0.000158 -0.005201 -0.007247 0.002533 1Cu 3s -0.005072 0.024757 -0.005637 0.134263 0.171053 -0.088992 1Cu 4s 0.003660 -0.024624 0.004783 -0.093904 -0.127682 0.082054 1Cu 5s -0.021412 0.320575 -0.029338 -0.433448 0.198962 -0.087126 1Cu 6s -0.016998 -0.298468 0.018107 0.034578 -0.175406 -0.015173 1Cu 1pz 0.002746 0.003763 0.001618 -0.003145 -0.002739 0.000172 1Cu 1px 0.000420 -0.033141 0.002828 -0.010160 0.003006 -0.013252 1Cu 1py -0.002909 -0.015361 0.005074 -0.029916 0.020610 0.080417 1Cu 2pz -0.010490 -0.014496 0.000041 0.012092 0.010260 -0.000244 1Cu 2px -0.001538 0.125406 -0.008816 0.037734 -0.011447 0.050096 1Cu 2py 0.010893 0.064756 -0.019410 0.112342 -0.079123 -0.305407 1Cu 3pz 0.016340 0.022980 -0.056143 -0.020512 -0.014924 -0.002745 1Cu 3px 0.001749 -0.187436 -0.004235 -0.047987 0.018938 -0.073276 1Cu 3py -0.015172 -0.157340 0.031837 -0.160036 0.126415 0.459571 1Cu 1dz2 0.032754 -0.001150 0.004506 0.001052 0.002954 -0.005022 1Cu 1dxz 0.003332 -0.000521 -0.006826 0.000776 -0.001709 0.001825 1Cu 1dyz 0.003451 0.004520 -0.000911 0.003006 0.005116 0.006642 1Cu 1dx2y2 0.012630 0.011983 -0.001769 -0.001445 0.003554 0.001239 1Cu 1dxy 0.007006 -0.016879 -0.001573 -0.011487 -0.022156 -0.008604 1Cu 2dz2 -0.020127 -0.001535 -0.001928 0.004253 0.013155 -0.003249 1Cu 2dxz -0.001231 -0.002174 0.003685 0.005221 0.022991 -0.014507 1Cu 2dyz 0.003588 -0.003820 0.004816 -0.000019 -0.001244 -0.005217 1Cu 2dx2y2 -0.006835 -0.004982 0.000940 -0.007936 -0.033695 0.018248 1Cu 2dxy -0.001226 0.012821 0.002046 0.004162 -0.000093 0.006059 1Cu 3dz2 -0.056141 0.009122 -0.015373 -0.037903 -0.084356 0.040822 1Cu 3dxz -0.005061 0.025530 0.021323 -0.042095 -0.108995 0.073220 1Cu 3dyz -0.064098 -0.008455 -0.008206 -0.016213 -0.018155 -0.003832 1Cu 3dx2y2 -0.020023 -0.040077 0.009705 0.064349 0.154327 -0.101762 1Cu 3dxy -0.036330 0.026627 -0.007220 0.052087 0.126636 0.014861 1Cu 4pz -0.006548 0.042539 0.135091 0.132657 0.002949 -0.015992 1Cu 4px -0.003613 0.281134 0.032144 -0.114935 0.009821 0.093428 1Cu 4py 0.017803 0.345985 -0.105539 0.316532 -0.156186 -0.488327 1Cu 4dz2 0.204514 0.082937 -0.196021 -0.134784 -0.145628 -0.106017 1Cu 4dxz 0.019647 0.233221 0.209675 -0.131497 -0.186769 -0.194210 1Cu 4dyz 0.028208 0.009918 -0.063176 -0.063001 -0.086371 -0.027663 1Cu 4dx2y2 0.033509 -0.306445 0.105378 0.248950 0.361849 0.241860 1Cu 4dxy 0.000189 0.124985 -0.048107 -0.039173 0.145917 0.214555 1Cu 1f0 0.000017 -0.006002 0.002764 0.001363 -0.000614 -0.003019 1Cu 1f+1 0.000803 -0.000734 -0.002910 0.000787 0.000781 -0.001343 1Cu 1f-1 -0.000274 -0.007259 -0.007451 0.003103 0.000927 -0.002259 1Cu 1f+2 -0.000832 -0.002183 0.009945 -0.000081 -0.000223 -0.002980 1Cu 1f-2 0.001537 -0.007072 0.000952 0.002297 0.000515 -0.002690 1Cu 1f+3 0.000133 0.004530 -0.005311 -0.000614 0.001039 0.000557 1Cu 1f-3 -0.000362 -0.002828 0.000699 0.001117 0.001260 -0.000260 2C 1s 0.000010 0.001356 -0.000461 0.004015 0.000733 0.001182 2C 2s 0.000005 0.004536 -0.001131 0.012992 0.003280 0.004397 2C 3s -0.002593 0.071760 -0.028388 -0.073173 0.041155 0.053998 2C 4s 0.025626 -0.566391 0.190088 -0.189159 -0.366130 -0.515573 2C 5s -0.213076 0.038169 -0.071896 -0.431928 -0.197539 0.240152 2C 1pz -0.048291 0.030156 -0.002027 -0.091945 0.002584 -0.006966 2C 1px 0.144343 -0.100462 0.014456 -0.007524 -0.014909 -0.063592 2C 1py 0.036496 0.040502 -0.015295 0.092651 0.046356 0.056066 2C 2pz -0.399928 0.072076 0.517703 -0.944417 0.113497 -0.470306 2C 2px 1.159759 -1.645508 -1.122169 0.838743 -1.348522 0.099346 2C 2py 0.267893 -0.166821 -0.274589 0.773356 -0.179544 0.142561 2C 3pz 0.003168 0.032714 0.035070 -0.059556 -0.017904 0.024273 2C 3px -0.167260 0.043521 -0.116351 0.026934 0.010795 0.128352 2C 3py -0.058205 -0.034113 -0.013318 -0.174786 -0.069965 0.005443 2C 1dz2 -0.025395 0.001210 0.022716 -0.025700 -0.009647 -0.016171 2C 1dxz 0.051345 -0.079348 -0.043304 -0.004814 -0.041985 -0.010825 2C 1dyz -0.038759 0.050648 0.032219 0.008328 0.041183 -0.006687 2C 1dx2y2 -0.053521 0.081876 0.036838 -0.033045 0.057827 0.000768 2C 1dxy 0.129319 -0.129790 -0.121820 0.148177 -0.108603 0.025795 2C 2dz2 0.308165 -0.033883 0.069752 0.275849 0.105576 -0.002955 2C 2dxz -0.519957 0.422988 -0.090599 0.127431 0.077598 0.219384 2C 2dyz 0.143924 -0.422474 -0.155141 -0.208188 -0.336102 -0.164565 2C 2dx2y2 0.184564 -0.190723 -0.338719 0.424799 -0.189955 0.197015 2C 2dxy -0.722808 0.609820 0.483279 -0.616512 0.399951 -0.018308 2C 1f0 0.119833 -0.116764 -0.056221 0.102610 -0.049588 0.024817 2C 1f+1 -0.092517 0.064163 0.039601 -0.119454 0.033277 -0.021863 2C 1f-1 -0.057030 0.047664 0.027397 -0.013872 0.026707 -0.006123 2C 1f+2 -0.069703 0.130038 0.011531 0.065651 0.083353 0.073143 2C 1f-2 0.026187 -0.004667 -0.019267 0.058992 -0.015688 0.009361 2C 1f+3 0.084067 -0.060068 -0.028753 0.061962 -0.028544 -0.000165 2C 1f-3 0.036332 -0.084773 0.005539 -0.082298 -0.050562 -0.057456 3C 1s -0.000040 0.001270 -0.000121 0.003286 0.000306 -0.003465 3C 2s 0.000065 0.004789 -0.000891 0.011050 -0.000011 -0.011685 3C 3s 0.019594 0.082016 0.010219 -0.023933 -0.059020 -0.109324 3C 4s -0.112306 -0.637404 -0.003291 -0.379841 0.297279 1.069673 3C 5s -0.077722 -0.021819 0.041765 -0.660033 0.014859 0.364959 3C 1pz 0.071178 0.084009 0.047568 0.092989 -0.015311 -0.135203 3C 1px -0.122196 -0.000713 -0.098925 0.004110 -0.043710 -0.106272 3C 1py -0.017709 0.001308 -0.010975 0.062665 0.015669 -0.060409 3C 2pz 0.464293 -0.062004 0.669133 0.575151 0.488349 -0.583649 3C 2px -1.029058 0.994902 -1.778101 -0.149890 -1.669218 0.175797 3C 2py -0.028675 0.737529 -0.270501 0.644852 -0.473975 -1.012357 3C 3pz -0.059880 -0.095056 0.000155 -0.194760 0.052619 0.141120 3C 3px 0.119697 0.083260 0.018478 -0.133242 0.015313 0.217142 3C 3py 0.034718 -0.032361 0.006809 0.094218 0.028203 -0.067034 3C 1dz2 0.081580 -0.058896 0.114657 0.012811 0.101190 0.008178 3C 1dxz -0.096148 0.054050 -0.149138 -0.044448 -0.119385 0.053809 3C 1dyz -0.031765 0.002674 -0.038869 -0.054565 -0.023876 0.046451 3C 1dx2y2 -0.044876 0.103324 -0.087959 0.034366 -0.097333 -0.055968 3C 1dxy 0.024700 -0.015775 0.021464 -0.007699 -0.008823 -0.000213 3C 2dz2 -0.444568 0.147261 -0.582303 -0.308079 -0.432868 0.273234 3C 2dxz 0.474644 -0.380000 0.666072 0.027268 0.533355 0.156686 3C 2dyz 0.313561 0.340618 0.196853 0.429265 -0.042249 -0.462436 3C 2dx2y2 0.324567 -0.321634 0.407141 -0.207534 0.355852 0.389707 3C 2dxy -0.365533 -0.164524 -0.152369 0.106410 0.081565 -0.376549 3C 1f0 0.076030 -0.045223 0.095053 -0.035864 0.068357 0.072653 3C 1f+1 -0.077693 -0.055024 -0.080083 -0.108887 -0.025306 0.136120 3C 1f-1 -0.028662 0.046651 -0.031101 0.053020 -0.032274 -0.098823 3C 1f+2 -0.006077 -0.003942 0.001508 -0.027306 -0.006411 0.021072 3C 1f-2 0.049883 0.046353 0.051108 0.096892 0.026184 -0.125960 3C 1f+3 0.125350 -0.068375 0.178147 -0.007209 0.130447 0.060145 3C 1f-3 0.041994 0.027347 0.054463 0.050593 0.028605 -0.044685 4C 1s -0.001052 -0.000520 0.000822 -0.004341 -0.003730 -0.004567 4C 2s -0.003025 -0.000122 0.002443 -0.016599 -0.011218 -0.014485 4C 3s 0.001536 -0.056065 -0.019046 0.227747 0.132470 0.156798 4C 4s 0.118442 0.346913 0.025165 -0.442742 -0.415117 -0.318177 4C 5s 0.171882 -0.053859 0.121965 0.356650 -0.061431 -0.371050 4C 1pz 0.010379 0.033074 -0.011687 0.079123 0.049369 0.074146 4C 1px -0.029303 -0.002074 -0.031466 0.003904 -0.021947 -0.003089 4C 1py -0.005203 0.020833 -0.016378 0.045026 0.018670 0.045649 4C 2pz -0.008964 -0.374215 0.088765 -0.487320 -0.328356 -0.549988 4C 2px 0.183547 0.043348 0.252817 -0.029781 -0.198521 0.050916 4C 2py 0.071261 -0.162595 0.135890 -0.195855 -0.233516 -0.272205 4C 3pz -0.161265 -0.054810 -0.119318 -0.006951 -0.079761 0.208599 4C 3px 0.200270 0.144009 0.489543 -0.215177 -0.024849 -0.242753 4C 3py -0.019184 0.034116 0.116396 -0.081890 -0.101229 -0.070074 4C 1dz2 0.011389 -0.033226 0.008559 0.013583 -0.042783 -0.022878 4C 1dxz -0.008330 0.015831 0.007388 0.008721 0.043320 -0.002695 4C 1dyz -0.003775 -0.018533 0.010197 -0.038464 -0.011487 -0.049494 4C 1dx2y2 -0.004058 0.028046 0.022546 -0.032889 0.015998 -0.031378 4C 1dxy -0.001294 -0.050617 -0.013492 -0.009404 -0.039792 -0.011716 4C 2dz2 0.004399 0.287850 0.141108 0.115527 0.422975 0.092940 4C 2dxz -0.033804 -0.113504 -0.365912 0.546335 -0.328499 0.447402 4C 2dyz 0.067292 0.034322 0.038360 0.078777 0.057851 0.045834 4C 2dx2y2 0.108340 -0.145826 0.055110 -0.192468 -0.136271 -0.118403 4C 2dxy -0.193144 0.035982 -0.371181 0.114662 -0.334434 0.170687 4C 1f0 -0.078146 0.073431 0.032866 -0.024787 0.029007 0.015004 4C 1f+1 0.065462 -0.066116 -0.032722 0.038821 -0.041283 -0.009796 4C 1f-1 0.018282 -0.005482 0.026438 -0.026642 0.028390 -0.002437 4C 1f+2 0.044428 -0.024144 -0.014580 0.027943 0.015484 0.016906 4C 1f-2 0.012495 -0.036232 -0.069695 0.040870 -0.037005 0.023602 4C 1f+3 -0.010747 -0.011149 -0.031109 -0.008999 -0.010159 0.007038 4C 1f-3 -0.015930 0.009600 0.010478 -0.005741 0.015952 -0.014229 5C 1s -0.000737 -0.000269 -0.000604 -0.004064 0.003116 0.011923 5C 2s -0.001946 0.001183 -0.002008 -0.014832 0.008243 0.037620 5C 3s -0.017114 -0.088156 0.010793 0.184439 -0.069051 -0.311641 5C 4s 0.168980 0.459952 -0.007173 -0.342339 0.187031 0.292502 5C 5s 0.105004 0.029290 -0.042446 0.257750 0.072884 -0.077109 5C 1pz -0.012810 -0.000314 0.003282 0.040481 0.000139 -0.062377 5C 1px 0.037485 0.045894 0.002664 0.027431 -0.029940 -0.065264 5C 1py -0.005022 -0.021648 -0.008936 -0.068208 0.014885 0.147060 5C 2pz 0.067192 -0.077109 -0.047637 -0.261673 0.125112 0.330714 5C 2px -0.198140 -0.294023 0.113944 -0.024807 -0.056887 0.449536 5C 2py 0.020798 0.315549 0.054610 0.521663 -0.209278 -0.906780 5C 3pz 0.043678 0.145875 -0.091350 -0.255395 -0.056284 0.336111 5C 3px -0.154960 -0.381446 0.236684 0.060888 0.045228 -0.256205 5C 3py -0.015378 -0.100794 0.065022 0.407194 -0.031982 -0.402012 5C 1dz2 0.006334 0.001288 0.034546 0.033467 0.014669 -0.065180 5C 1dxz 0.001186 0.005361 -0.033323 -0.001345 -0.026944 -0.004600 5C 1dyz 0.011316 0.042192 -0.006923 0.040843 -0.015382 -0.089457 5C 1dx2y2 0.004769 0.020432 -0.001699 -0.016839 0.003285 0.016551 5C 1dxy -0.006098 0.030709 -0.032279 0.005207 -0.062697 -0.006900 5C 2dz2 -0.131099 -0.266703 -0.029152 -0.004553 0.160502 -0.062370 5C 2dxz 0.160352 0.346485 0.001375 0.167459 -0.224209 -0.010236 5C 2dyz 0.010698 0.070860 -0.074701 -0.029828 -0.199089 0.219148 5C 2dx2y2 0.025276 0.033248 -0.101511 -0.387714 -0.269351 0.667619 5C 2dxy 0.006499 -0.378181 0.321411 -0.154916 0.564153 -0.083067 5C 1f0 -0.027141 -0.011549 -0.016962 0.005690 0.003010 0.013163 5C 1f+1 0.027822 0.008156 0.022527 0.014552 0.029220 0.030247 5C 1f-1 0.007294 0.040789 -0.010156 0.016655 -0.022308 -0.039550 5C 1f+2 -0.026460 0.044905 -0.048981 -0.003676 -0.029992 0.013817 5C 1f-2 -0.008589 -0.038731 0.024108 0.013330 0.051914 -0.050828 5C 1f+3 -0.084405 0.020802 -0.090234 -0.016877 -0.032154 0.006303 5C 1f-3 -0.037788 0.047453 -0.064201 -0.003817 -0.050825 -0.012885 6C 1s 0.000868 -0.000273 -0.000583 -0.004557 -0.004890 -0.011236 6C 2s 0.002362 0.001096 -0.001838 -0.016841 -0.014637 -0.035247 6C 3s 0.010434 -0.086493 0.008328 0.198760 0.140919 0.291020 6C 4s -0.135255 0.460694 -0.010683 -0.310773 -0.284208 -0.296082 6C 5s -0.052737 0.037108 -0.083047 0.280560 0.038206 0.032840 6C 1pz -0.012137 -0.001611 -0.004192 -0.047363 -0.019062 -0.053421 6C 1px 0.039446 -0.042421 -0.003330 -0.021758 -0.040334 -0.060889 6C 1py -0.004847 0.022780 0.009637 0.080798 0.048735 0.130754 6C 2pz 0.063638 0.081376 0.061485 0.238044 0.241725 0.268764 6C 2px -0.209254 0.282039 -0.103782 0.115468 -0.021477 0.429252 6C 2py 0.030511 -0.316420 -0.075352 -0.538008 -0.455759 -0.781158 6C 3pz 0.032269 -0.142137 0.090165 0.282113 0.091674 0.246438 6C 3px -0.191693 0.412861 -0.236641 -0.092445 0.039821 -0.259906 6C 3py 0.017794 0.096942 -0.061426 -0.401792 -0.240778 -0.279373 6C 1dz2 -0.005300 0.000518 0.036151 0.045360 0.002213 0.056108 6C 1dxz -0.002183 0.007063 -0.034086 -0.009890 0.024887 0.005829 6C 1dyz -0.013372 0.041476 -0.004810 0.046001 0.035749 0.078999 6C 1dx2y2 -0.003910 0.019656 -0.000595 -0.016700 -0.009259 -0.015959 6C 1dxy 0.004883 0.031673 -0.030941 -0.016727 0.062292 0.006382 6C 2dz2 0.142697 -0.270380 -0.028736 0.055727 -0.151188 0.061138 6C 2dxz -0.175293 0.354719 0.006000 0.081102 0.284049 -0.023970 6C 2dyz -0.025770 0.082723 -0.080196 -0.122994 0.162942 -0.192267 6C 2dx2y2 -0.038471 0.044592 -0.113505 -0.546802 0.066596 -0.567651 6C 2dxy 0.011370 -0.398308 0.313122 0.065698 -0.597064 0.094287 6C 1f0 -0.027129 0.010430 0.017375 -0.004693 0.001707 0.012955 6C 1f+1 0.028212 -0.007012 -0.022321 -0.020939 0.025106 0.032119 6C 1f-1 0.009861 -0.041370 0.009829 -0.013290 -0.031109 -0.034813 6C 1f+2 -0.023058 -0.045701 0.049208 0.017867 -0.026366 0.011816 6C 1f-2 -0.010570 0.038883 -0.023625 -0.037244 0.039835 -0.044861 6C 1f+3 -0.083180 -0.021485 0.089857 0.030733 -0.023303 0.002960 6C 1f-3 -0.035211 -0.047836 0.063504 0.021598 -0.045345 -0.015708 7C 1s 0.001111 -0.000606 0.000169 -0.004318 0.001757 0.005279 7C 2s 0.003131 -0.000312 0.000574 -0.016095 0.003887 0.017237 7C 3s 0.007196 -0.046720 -0.002390 0.222469 -0.041394 -0.195983 7C 4s -0.187074 0.290324 -0.019201 -0.478062 0.265011 0.396483 7C 5s -0.254767 -0.100098 0.119954 0.370489 0.249649 0.327868 7C 1pz 0.014174 -0.033317 0.008289 -0.077300 0.012486 0.090346 7C 1px -0.028799 0.001775 0.030772 0.004767 -0.022876 -0.002627 7C 1py -0.003927 -0.021703 0.015687 -0.039742 -0.001602 0.054419 7C 2pz -0.035042 0.388356 -0.055596 0.461458 -0.114421 -0.644295 7C 2px 0.184038 -0.030033 -0.251785 0.118215 -0.163245 0.031428 7C 2py 0.067777 0.180889 -0.129054 0.217946 -0.136064 -0.317878 7C 3pz -0.134184 0.035839 0.135252 0.066779 -0.107099 0.276629 7C 3px 0.207159 -0.096456 -0.493610 0.202721 0.046322 -0.304341 7C 3py 0.002819 -0.034032 -0.120542 0.115491 -0.075782 -0.063180 7C 1dz2 -0.009904 -0.034564 0.006636 0.001414 0.044133 0.020479 7C 1dxz 0.007060 0.014908 0.006952 0.024612 -0.036130 0.000150 7C 1dyz 0.005572 -0.019786 0.003068 -0.027960 0.000187 0.052867 7C 1dx2y2 0.002167 0.028208 0.022486 -0.017779 -0.029708 0.037747 7C 1dxy 0.004517 -0.049544 -0.015013 -0.021611 0.032659 0.013271 7C 2dz2 -0.029716 0.276810 0.158511 0.231518 -0.349337 -0.098747 7C 2dxz 0.024691 -0.086483 -0.351654 0.311781 0.497056 -0.551449 7C 2dyz -0.075414 0.036642 0.045703 0.084780 -0.027529 -0.054466 7C 2dx2y2 -0.099207 -0.161226 0.054412 -0.202817 0.059760 0.149350 7C 2dxy 0.181280 0.059802 -0.367906 -0.040243 0.349573 -0.200447 7C 1f0 -0.076733 -0.079207 -0.030490 0.012227 0.032909 0.011518 7C 1f+1 0.059728 0.070418 0.032816 -0.018976 -0.051964 -0.002003 7C 1f-1 0.018613 0.007066 -0.028067 0.013588 0.037223 -0.008578 7C 1f+2 0.042607 0.030522 0.014359 -0.025745 -0.000256 0.023255 7C 1f-2 0.012661 0.037994 0.068676 -0.018125 -0.049037 0.031772 7C 1f+3 -0.010908 0.011339 0.031316 0.015069 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0.035764 33O 2dx2y2 0.024743 -0.013544 -0.059196 -0.068446 0.063136 0.010169 33O 2dxy 0.064856 0.029717 -0.107464 0.003999 0.057164 -0.071443 33O 1f0 0.001433 0.004038 -0.002814 -0.000125 -0.001904 -0.000254 33O 1f+1 -0.003426 -0.010624 -0.004580 -0.004092 0.007908 0.003041 33O 1f-1 -0.004240 -0.006995 -0.001733 -0.002886 0.000822 -0.003235 33O 1f+2 0.002220 0.004653 -0.001735 0.006403 0.004038 -0.005243 33O 1f-2 -0.000626 -0.001230 0.000231 -0.000769 -0.000855 0.001781 33O 1f+3 -0.003962 -0.003813 -0.001630 0.005294 0.004844 -0.006745 33O 1f-3 -0.000145 -0.001701 -0.003084 -0.000845 -0.000272 0.002369 34O 1s -0.000371 -0.000970 -0.001033 -0.007285 -0.001285 -0.003331 34O 2s -0.001561 -0.004856 -0.001179 -0.021767 -0.006605 -0.008877 34O 3s 0.008452 0.059738 -0.025962 0.089051 0.085189 0.013552 34O 4s 0.023207 -0.308840 0.273637 0.168297 -0.429876 0.300164 34O 5s -0.127305 0.467525 -0.533099 0.435306 0.537337 0.383135 34O 1pz -0.068084 0.151527 -0.059700 -0.062139 0.147322 -0.056247 34O 1px 0.009309 -0.012672 0.000306 0.006010 0.003874 0.055175 34O 1py -0.005517 -0.063116 0.023138 -0.064384 -0.031639 -0.046000 34O 2pz 0.055517 -0.140948 0.076529 0.077345 -0.150947 0.074107 34O 2px -0.015117 -0.060842 0.073789 0.205904 -0.099468 0.141337 34O 2py -0.004029 0.045822 0.022549 0.036317 -0.031175 -0.009830 34O 3pz -0.129318 0.241366 -0.039782 -0.170172 0.111553 -0.133097 34O 3px 0.008186 0.128778 -0.191095 -0.103344 0.061494 0.345741 34O 3py -0.084203 -0.213772 0.141678 0.164580 -0.084857 0.009387 34O 1dz2 -0.004131 -0.000467 0.006948 0.005838 -0.002185 0.004492 34O 1dxz -0.001724 -0.001225 0.004397 0.002492 -0.000122 0.001781 34O 1dyz -0.000296 0.001628 -0.001759 -0.003026 -0.001145 -0.008193 34O 1dx2y2 -0.000401 0.003742 -0.000218 -0.003909 -0.005098 -0.008705 34O 1dxy 0.000563 0.001845 0.000449 0.001904 -0.002753 0.001584 34O 2dz2 -0.040108 0.000355 0.095392 0.059741 -0.023764 0.053074 34O 2dxz -0.093428 0.155967 -0.010026 0.001784 0.098395 -0.064179 34O 2dyz 0.031297 -0.053959 0.010087 -0.042014 -0.056807 -0.020845 34O 2dx2y2 -0.020371 -0.000466 0.070143 -0.007420 -0.107184 0.003753 34O 2dxy -0.056211 -0.115295 0.184245 0.005924 -0.165045 0.036301 34O 1f0 0.001641 -0.000426 -0.001393 0.002058 -0.000417 0.000466 34O 1f+1 0.001479 -0.002650 -0.001209 -0.008889 -0.001807 -0.012027 34O 1f-1 0.002924 -0.001749 -0.002381 0.000142 0.000169 -0.000248 34O 1f+2 0.002621 0.005424 -0.001659 0.001822 0.002330 -0.002522 34O 1f-2 0.003330 0.004726 -0.006479 0.001871 0.003152 -0.000353 34O 1f+3 -0.000139 -0.000012 -0.000337 -0.004924 0.002403 -0.002639 34O 1f-3 0.001775 0.008806 -0.006744 -0.000389 0.008767 0.003051 35O 1s 0.000927 -0.003468 -0.000958 -0.005069 0.000118 0.004132 35O 2s 0.003375 -0.009481 -0.001390 -0.016540 -0.002040 0.014519 35O 3s -0.023166 0.024108 -0.025852 0.090373 0.062180 -0.102704 35O 4s -0.001723 0.219175 0.310900 -0.051930 -0.447402 0.218538 35O 5s 0.255598 -0.414663 -0.547890 0.589233 0.013017 -0.339666 35O 1pz -0.002862 0.025738 -0.060063 0.134755 0.053543 -0.074238 35O 1px -0.037058 0.009273 0.072780 -0.005286 -0.077438 0.057875 35O 1py 0.058402 -0.028521 -0.133510 0.017363 0.125194 -0.120655 35O 2pz -0.009573 -0.075705 0.035256 -0.120423 -0.016679 0.028021 35O 2px 0.056054 0.062930 0.011504 0.102542 -0.062575 -0.069734 35O 2py -0.036308 0.095308 0.171802 0.039503 -0.219875 0.126742 35O 3pz -0.074723 0.055414 -0.202067 0.238938 0.066150 -0.302103 35O 3px 0.010832 -0.179393 -0.182466 0.108879 -0.334584 -0.070160 35O 3py 0.154876 -0.033541 -0.308680 0.082118 0.038697 -0.193341 35O 1dz2 -0.003606 -0.004002 0.002913 0.002132 0.002314 -0.001707 35O 1dxz 0.001301 0.000371 0.002154 0.000225 0.003627 -0.000937 35O 1dyz 0.000083 0.002927 0.002641 0.003506 -0.001931 -0.004580 35O 1dx2y2 -0.001876 -0.006355 -0.002448 -0.002184 0.002192 0.001491 35O 1dxy -0.000513 -0.000854 -0.001194 0.000068 0.000904 -0.000259 35O 2dz2 -0.035212 -0.098698 0.007357 0.007461 0.096762 -0.005229 35O 2dxz -0.068939 -0.129766 -0.083844 0.110889 0.157467 -0.081029 35O 2dyz -0.004444 -0.058600 -0.085105 0.097999 0.099645 -0.112235 35O 2dx2y2 -0.073822 -0.053467 0.092868 -0.025159 -0.096321 0.058510 35O 2dxy 0.061021 -0.018260 -0.103795 0.022667 0.045216 -0.028160 35O 1f0 0.001083 0.000544 0.005984 -0.002861 -0.005592 0.004239 35O 1f+1 -0.001327 0.001364 0.003206 -0.003162 0.000040 0.000413 35O 1f-1 0.003168 0.001559 0.000673 0.000454 0.000665 -0.002981 35O 1f+2 -0.004619 -0.006335 -0.003744 0.001628 0.006273 -0.002619 35O 1f-2 -0.000300 -0.000090 0.000696 -0.001811 0.000736 0.000119 35O 1f+3 0.000444 0.003816 -0.000680 -0.000799 -0.000457 -0.001036 35O 1f-3 -0.001861 -0.004838 -0.001031 -0.005764 0.003726 0.004433 426 427 428 429 430 431 2.60943 2.64346 2.64549 2.66843 2.66963 2.68214 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000017 0.007800 -0.003008 -0.006405 0.000338 0.008652 0Cu 2s -0.000025 0.003256 0.002709 0.001030 0.001166 -0.007866 0Cu 3s -0.000270 0.111799 -0.036460 -0.085651 0.006521 0.104783 0Cu 4s 0.000689 -0.154049 0.013288 0.079792 -0.021746 -0.035399 0Cu 5s -0.004138 0.079726 0.251230 0.566779 0.290123 -0.744745 0Cu 6s -0.059142 0.736014 -0.042461 -0.433473 -0.101849 0.276733 0Cu 1pz -0.080282 0.016154 0.028796 -0.042386 -0.002332 -0.058111 0Cu 1px -0.026693 -0.082251 0.011490 -0.008188 -0.028316 -0.016707 0Cu 1py -0.005909 -0.036103 0.013611 0.080746 0.032660 -0.071175 0Cu 2pz 0.305694 -0.062850 -0.112353 0.165926 0.012802 0.222761 0Cu 2px 0.101730 0.318020 -0.044848 0.032327 0.110749 0.065282 0Cu 2py 0.022655 0.139879 -0.053795 -0.313368 -0.126759 0.278939 0Cu 3pz -0.466491 0.109988 0.197728 -0.294887 -0.056744 -0.356097 0Cu 3px -0.156449 -0.532158 0.080258 -0.060294 -0.197139 -0.118046 0Cu 3py -0.035561 -0.235433 0.100246 0.536092 0.216180 -0.499880 0Cu 1dz2 0.024184 -0.033724 -0.008666 -0.012090 0.010619 0.001979 0Cu 1dxz -0.022499 -0.048070 -0.021407 0.032343 -0.009245 0.026819 0Cu 1dyz -0.001029 -0.008810 -0.032447 0.000071 0.028340 -0.024290 0Cu 1dx2y2 -0.003246 0.064611 0.000075 0.004460 0.031195 -0.041845 0Cu 1dxy -0.002706 0.006114 -0.014740 -0.042212 -0.011248 0.028344 0Cu 2dz2 -0.009284 0.009281 0.000039 -0.001648 0.003381 0.006909 0Cu 2dxz 0.008905 0.018801 0.012295 -0.019564 -0.003471 -0.000194 0Cu 2dyz 0.010101 -0.007401 0.041106 -0.021733 0.004661 0.023558 0Cu 2dx2y2 0.001231 -0.022446 0.010819 -0.005513 -0.018702 0.008805 0Cu 2dxy 0.008133 -0.002626 0.018655 0.025854 0.025357 -0.028035 0Cu 3dz2 -0.089334 0.150398 0.037810 0.091500 -0.094143 -0.052485 0Cu 3dxz 0.079883 0.183648 0.052188 -0.105381 0.079282 -0.188695 0Cu 3dyz -0.068929 0.105851 -0.053051 0.141243 -0.233963 -0.001104 0Cu 3dx2y2 0.016010 -0.265331 -0.082261 0.037999 -0.065225 0.215228 0Cu 3dxy -0.044191 -0.014671 -0.029118 0.128219 -0.085409 -0.014368 0Cu 4pz 0.479862 -0.231742 -0.432341 0.485591 0.271557 0.831258 0Cu 4px 0.176308 0.898684 -0.220680 0.021087 0.354960 0.399873 0Cu 4py 0.023372 0.384670 -0.158608 -1.263208 -0.463396 1.037942 0Cu 4dz2 0.077420 0.205536 0.121248 0.178516 0.358012 0.037015 0Cu 4dxz 0.006312 0.280492 -0.000248 -0.056520 0.325449 -0.596349 0Cu 4dyz 0.210361 -0.110665 -0.353344 -0.338614 1.338340 0.205975 0Cu 4dx2y2 0.036759 -0.281994 -0.291789 -0.654044 -0.089258 0.407887 0Cu 4dxy 0.078043 -0.037237 -0.030225 -0.479409 0.158641 -0.078317 0Cu 1f0 -0.000131 -0.003435 0.000918 0.002864 0.003595 -0.004915 0Cu 1f+1 -0.001241 0.001992 -0.002918 -0.001574 0.000974 -0.001026 0Cu 1f-1 0.004020 -0.000813 0.004786 -0.002068 -0.001115 -0.005645 0Cu 1f+2 -0.000594 0.003712 0.000977 0.007427 0.005802 -0.000878 0Cu 1f-2 0.000555 0.002016 -0.000477 0.004126 -0.001332 -0.007686 0Cu 1f+3 0.000874 0.003217 -0.000708 -0.003825 -0.000351 0.004544 0Cu 1f-3 -0.000353 0.002341 0.002669 -0.001261 0.002291 -0.001732 1Cu 1s -0.000138 -0.007638 -0.004050 -0.004290 -0.005164 0.008444 1Cu 2s 0.000113 -0.003412 0.002510 0.001563 0.000237 -0.007892 1Cu 3s -0.001691 -0.109849 -0.050992 -0.055932 -0.070012 0.101895 1Cu 4s 0.000615 0.153480 0.031367 0.041151 0.073911 -0.032104 1Cu 5s 0.008398 -0.091299 0.237662 0.593250 0.212981 -0.750652 1Cu 6s 0.061578 -0.739372 -0.114154 -0.374153 -0.232028 0.270222 1Cu 1pz -0.086296 0.017715 -0.025465 0.031184 0.025848 0.057029 1Cu 1px -0.028695 -0.081090 -0.018128 0.026927 -0.014817 0.014875 1Cu 1py -0.006965 -0.037090 -0.015395 -0.079419 -0.031894 0.069884 1Cu 2pz 0.328362 -0.069076 0.099528 -0.124646 -0.098610 -0.218574 1Cu 2px 0.109313 0.313475 0.070509 -0.105517 0.057769 -0.058161 1Cu 2py 0.026584 0.143553 0.060837 0.308239 0.123931 -0.273973 1Cu 3pz -0.499597 0.122232 -0.176722 0.245460 0.151338 0.349040 1Cu 3px -0.167843 -0.523936 -0.123113 0.189707 -0.101220 0.105874 1Cu 3py -0.040777 -0.240423 -0.113280 -0.527073 -0.213862 0.491801 1Cu 1dz2 -0.024743 0.034055 -0.004756 -0.001993 -0.015644 0.002261 1Cu 1dxz 0.022554 0.050098 -0.017226 0.017200 0.028026 0.028431 1Cu 1dyz 0.000909 0.011172 -0.031338 0.018562 -0.017631 -0.024469 1Cu 1dx2y2 0.002999 -0.064122 -0.005141 0.026637 -0.017947 -0.042070 1Cu 1dxy 0.003301 -0.005753 -0.014700 -0.038784 -0.019987 0.028356 1Cu 2dz2 0.009643 -0.009498 -0.001106 0.000848 -0.003663 0.006837 1Cu 2dxz -0.009169 -0.020169 0.010038 -0.017115 -0.011050 -0.001112 1Cu 2dyz -0.009595 0.002803 0.042592 -0.012462 -0.018466 0.023972 1Cu 2dx2y2 -0.000810 0.021338 0.013201 -0.017680 0.010099 0.008619 1Cu 2dxy -0.008305 0.001281 0.019291 0.036494 0.000198 -0.028044 1Cu 3dz2 0.089357 -0.149999 0.021208 0.007172 0.128848 -0.053711 1Cu 3dxz -0.077371 -0.187496 0.039613 -0.019545 -0.124174 -0.193466 1Cu 3dyz 0.067241 -0.093263 -0.068894 -0.053107 0.250202 -0.002315 1Cu 3dx2y2 -0.017007 0.270952 -0.062825 -0.023942 0.061934 0.218210 1Cu 3dxy 0.042135 0.021698 -0.033632 0.035411 0.139875 -0.013901 1Cu 4pz 0.553167 -0.258027 0.397946 -0.531438 -0.117589 -0.807912 1Cu 4px 0.201143 0.880867 0.290587 -0.283172 0.249991 -0.379261 1Cu 4py 0.029994 0.401770 0.186902 1.214731 0.538677 -1.020176 1Cu 4dz2 -0.082329 -0.207440 0.103101 0.373515 -0.135211 0.037554 1Cu 4dxz -0.001462 -0.277811 -0.020874 0.179630 -0.257051 -0.600541 1Cu 4dyz -0.236922 0.147275 -0.352353 0.657033 -1.268133 0.163049 1Cu 4dx2y2 -0.041464 0.292044 -0.258753 -0.536448 -0.414866 0.390461 1Cu 4dxy -0.084737 0.040125 -0.034435 -0.246555 -0.469456 -0.103815 1Cu 1f0 -0.000164 -0.003390 -0.001274 -0.004491 0.000551 0.004966 1Cu 1f+1 -0.000954 0.001688 0.003055 0.000346 0.001764 0.001077 1Cu 1f-1 0.004624 -0.000302 -0.005012 0.002368 0.000476 0.005722 1Cu 1f+2 -0.001228 0.003662 -0.000728 -0.009515 -0.001009 0.001018 1Cu 1f-2 0.000639 0.001920 0.000570 -0.002051 -0.004018 0.007695 1Cu 1f+3 0.001147 0.003171 0.000930 0.002889 0.002459 -0.004495 1Cu 1f-3 -0.000337 0.002577 -0.002445 -0.000750 0.002545 0.001830 2C 1s -0.002955 0.000021 -0.000687 -0.000866 -0.000850 -0.003724 2C 2s -0.010606 -0.000506 -0.003763 -0.003325 -0.003299 -0.012318 2C 3s -0.157298 -0.033411 -0.350665 0.096993 -0.130808 -0.346562 2C 4s 1.273757 0.183439 2.103959 -0.329680 0.768822 2.175583 2C 5s 0.503063 0.064361 1.130429 0.902782 -0.816550 -1.489082 2C 1pz 0.011456 0.010421 -0.107779 0.046478 -0.020416 -0.071561 2C 1px 0.056597 -0.033634 0.029454 0.012183 -0.046972 -0.083995 2C 1py -0.169184 -0.039838 -0.083234 0.000924 -0.037068 -0.066969 2C 2pz 0.941154 0.281107 0.985915 -0.123432 0.098051 0.497378 2C 2px 0.732686 -0.542957 0.180536 0.359062 0.134215 -0.461005 2C 2py -0.386434 -0.107584 0.120011 0.021878 -0.027869 0.141453 2C 3pz 0.129177 0.017513 0.388231 0.244574 -0.168951 -0.247089 2C 3px 0.004657 0.003751 0.009946 0.042255 0.123391 0.102275 2C 3py 0.229363 0.002702 0.319245 0.119541 -0.080396 -0.163015 2C 1dz2 0.036475 0.000638 0.057196 -0.043697 0.020576 0.052379 2C 1dxz 0.058415 -0.005058 0.027693 0.041794 0.040555 0.054757 2C 1dyz -0.022285 0.027137 0.050265 -0.018906 0.053255 0.161017 2C 1dx2y2 -0.060144 0.022120 -0.061827 0.001844 -0.027788 -0.018775 2C 1dxy -0.015124 -0.044259 -0.020790 0.048070 0.002731 -0.043617 2C 2dz2 -0.264332 -0.035459 0.090752 -0.034367 -0.113334 -0.051114 2C 2dxz -0.304708 0.056329 -0.194363 0.032037 0.090486 0.153915 2C 2dyz 0.586871 -0.049876 0.270908 0.174125 0.020131 -0.164583 2C 2dx2y2 -0.161033 -0.172264 -0.030408 0.135326 0.099436 -0.107788 2C 2dxy 0.037153 0.224916 0.076502 -0.360209 0.046916 0.389739 2C 1f0 -0.030336 -0.052228 -0.030122 -0.033355 -0.034005 -0.021968 2C 1f+1 0.051245 0.025134 -0.003276 0.043201 0.018561 0.002028 2C 1f-1 -0.004795 0.030590 0.037702 -0.009704 0.043031 0.107358 2C 1f+2 -0.167490 0.005003 -0.101551 -0.005618 -0.017751 -0.029422 2C 1f-2 -0.028978 -0.017904 0.030394 0.016175 -0.002263 0.016330 2C 1f+3 -0.031563 -0.027599 -0.020678 -0.000584 -0.045896 -0.055251 2C 1f-3 0.148661 0.012653 0.088976 0.005228 0.018228 0.030672 3C 1s -0.001581 -0.000677 0.000418 -0.000157 0.000357 -0.000493 3C 2s -0.006254 -0.002016 0.002966 -0.000728 0.000670 -0.001557 3C 3s -0.084644 0.074091 0.488217 0.060852 -0.034516 -0.070412 3C 4s 0.747952 -0.317372 -2.737247 -0.311588 0.145687 0.243506 3C 5s -0.183684 0.203441 -0.412519 0.487059 -0.857591 -1.426451 3C 1pz -0.083796 0.042767 0.095928 0.044300 0.005942 -0.020462 3C 1px -0.030794 -0.027702 0.050088 -0.096290 -0.021500 0.077165 3C 1py -0.020038 -0.019277 -0.137034 -0.043904 -0.005903 0.035036 3C 2pz -0.116879 0.199337 -0.238450 -0.114701 -0.028007 0.030920 3C 2px -0.057786 -0.413991 -0.227076 -0.161597 -0.040240 -0.269471 3C 2py -0.576732 0.107917 1.014516 -0.071553 0.080785 0.303391 3C 3pz 0.039423 -0.023050 -0.182070 0.100896 -0.071002 -0.229240 3C 3px -0.003519 0.059571 -0.084542 0.199374 -0.138009 -0.165148 3C 3py 0.060303 -0.018485 0.247432 -0.078560 0.152109 0.306855 3C 1dz2 -0.000100 0.019748 -0.016675 0.026700 0.009023 0.010749 3C 1dxz 0.011767 -0.047654 -0.073586 -0.028085 0.017125 0.008194 3C 1dyz 0.001737 -0.003718 0.082349 0.045162 -0.011972 -0.081179 3C 1dx2y2 -0.038683 -0.005023 0.099114 -0.000044 -0.008162 -0.061688 3C 1dxy -0.012903 0.005321 0.042398 -0.037139 -0.037702 0.029253 3C 2dz2 0.144074 -0.181437 0.109136 -0.164759 0.013586 -0.120279 3C 2dxz 0.118919 0.193282 -0.035078 0.180283 -0.011315 0.045750 3C 2dyz -0.255340 0.120314 0.252559 0.013334 0.048718 0.094954 3C 2dx2y2 0.130332 0.074079 -0.048960 0.265305 0.036945 0.049743 3C 2dxy -0.080941 -0.022277 0.054120 -0.251045 0.003040 0.319374 3C 1f0 0.017967 0.020319 0.026835 0.043623 -0.005687 -0.052159 3C 1f+1 0.074241 -0.034354 -0.105952 -0.021973 0.011163 0.017206 3C 1f-1 -0.054449 -0.020426 0.050086 -0.033683 -0.005091 0.013761 3C 1f+2 0.001380 -0.012829 0.073467 -0.009790 -0.000818 -0.041189 3C 1f-2 -0.077645 0.043621 0.081065 0.019679 -0.010071 0.004207 3C 1f+3 0.035663 0.027835 -0.029192 0.043828 0.015377 -0.060724 3C 1f-3 -0.012259 -0.003870 -0.005959 0.006258 0.001377 -0.030892 4C 1s 0.013980 0.004465 -0.000001 0.004780 0.000545 -0.003554 4C 2s 0.042696 0.013602 -0.005298 0.017263 -0.001246 -0.020945 4C 3s -0.313892 -0.207662 0.392823 -0.188745 0.020716 0.497912 4C 4s 0.159725 0.821578 -1.861763 0.266319 0.146688 -1.811539 4C 5s -0.201951 0.168357 -0.457171 -0.629542 0.324902 0.330977 4C 1pz -0.159135 -0.050852 -0.027571 -0.026847 -0.028995 -0.023270 4C 1px -0.032445 0.047961 -0.031583 -0.032830 -0.007841 0.042262 4C 1py -0.083869 -0.011765 -0.039265 -0.025779 -0.001311 0.003515 4C 2pz 1.001590 0.327728 0.540054 0.077330 0.415177 0.441439 4C 2px 0.168372 0.015521 0.105621 -0.221205 -0.190239 -0.208618 4C 2py 0.466168 0.182393 0.393024 -0.077581 0.110883 0.183397 4C 3pz 0.442702 0.089560 1.349456 0.427321 -0.074048 -0.409175 4C 3px -0.001083 -0.180175 0.310923 -0.261417 -0.797869 -0.167869 4C 3py 0.253325 0.095884 0.859099 0.262514 -0.317237 -0.227664 4C 1dz2 0.032050 -0.011487 0.120531 -0.065102 0.021651 0.104292 4C 1dxz -0.023594 0.032552 0.034458 0.035425 0.062067 0.054539 4C 1dyz 0.093997 0.015551 0.071811 0.062853 0.051959 0.086523 4C 1dx2y2 0.042927 0.011359 0.061248 0.052648 0.024424 -0.033163 4C 1dxy 0.061427 0.031533 0.059567 -0.066689 -0.023021 0.057810 4C 2dz2 -0.430895 0.036467 -0.326415 0.053111 -0.060131 -0.213515 4C 2dxz -0.238825 -0.261929 -0.331523 -0.153623 0.011698 -0.085481 4C 2dyz -0.202679 0.010623 -0.428326 -0.163958 -0.141871 -0.294583 4C 2dx2y2 0.187666 0.028414 0.097164 -0.147356 -0.052032 0.025117 4C 2dxy 0.073166 -0.052428 -0.241311 0.385626 0.206285 -0.257425 4C 1f0 -0.022306 -0.016554 0.001585 -0.028752 -0.004092 -0.028816 4C 1f+1 0.024528 0.008961 0.038597 0.018241 -0.018857 -0.001786 4C 1f-1 -0.020135 0.001970 -0.022988 0.000723 -0.063949 -0.070494 4C 1f+2 -0.059212 0.009113 -0.022786 -0.018760 -0.015090 0.008545 4C 1f-2 -0.003919 -0.038195 -0.051592 0.048293 0.001747 -0.036426 4C 1f+3 0.001206 0.034153 -0.019038 0.041003 0.028770 0.006592 4C 1f-3 0.046297 0.037536 0.017851 0.009386 0.008691 0.048460 5C 1s 0.006250 -0.001853 0.002317 0.003802 0.000462 -0.002570 5C 2s 0.018967 -0.004966 0.016920 0.013150 0.000800 -0.012495 5C 3s -0.192196 0.050100 -0.630749 -0.118824 -0.084353 0.156378 5C 4s 0.382694 -0.202192 2.644220 0.221488 0.573690 -0.219097 5C 5s 0.326592 -0.134755 0.135502 -0.319730 0.279402 0.834052 5C 1pz -0.050970 -0.007974 0.028706 -0.030235 -0.028243 0.023986 5C 1px -0.031262 0.060890 -0.009137 0.045748 0.030245 0.010375 5C 1py 0.087491 -0.011951 -0.029763 0.021972 0.012475 -0.036458 5C 2pz 0.321882 -0.086120 -0.364459 0.042365 0.068510 -0.110826 5C 2px 0.297942 -0.145563 -0.298243 -0.154973 0.252802 -0.026275 5C 2py -0.648613 0.208092 0.574072 0.029312 -0.100513 0.190007 5C 3pz 0.008331 0.134270 -0.544060 0.028087 -0.397502 -0.499960 5C 3px 0.065490 -0.240609 -0.633745 -0.189585 0.230731 0.060996 5C 3py 0.149990 -0.018721 1.023637 -0.200541 0.600228 0.793257 5C 1dz2 -0.044028 -0.006878 0.145760 -0.021814 -0.007670 -0.023390 5C 1dxz -0.012189 0.007357 -0.029086 -0.031935 0.019808 0.090179 5C 1dyz -0.062973 0.032583 0.102215 0.007128 -0.005205 -0.010161 5C 1dx2y2 -0.016144 0.022163 0.120353 -0.000997 -0.019591 -0.044578 5C 1dxy -0.025618 -0.036745 0.029252 0.004447 -0.018003 0.024811 5C 2dz2 0.054203 0.031923 -0.338785 -0.077279 -0.023561 0.338057 5C 2dxz -0.138424 -0.025681 0.210016 0.190870 0.038070 -0.287438 5C 2dyz 0.028915 -0.049792 -0.477504 0.105221 -0.040375 -0.140503 5C 2dx2y2 0.364214 -0.082544 -0.294464 0.113179 0.049619 -0.388076 5C 2dxy 0.161399 0.059955 -0.185639 -0.200557 -0.041485 -0.090157 5C 1f0 0.017171 -0.051690 -0.064651 -0.035595 -0.012421 0.046039 5C 1f+1 0.004820 0.009996 -0.020628 0.029112 0.004976 0.001021 5C 1f-1 -0.030588 -0.002038 0.028917 0.040331 -0.005836 -0.030511 5C 1f+2 0.021185 0.014328 -0.035281 0.008736 0.040053 -0.032267 5C 1f-2 -0.010464 0.023824 0.003392 -0.039158 0.025454 0.045778 5C 1f+3 0.009004 0.001912 -0.005041 0.011725 0.020521 -0.036516 5C 1f-3 -0.013288 -0.015238 0.035539 -0.010741 0.031478 -0.013070 6C 1s -0.006228 0.001786 0.002489 0.002666 0.002221 -0.002622 6C 2s -0.018767 0.003930 0.017262 0.008841 0.008388 -0.012603 6C 3s 0.182939 0.001053 -0.635470 -0.132101 -0.018623 0.159128 6C 4s -0.347713 -0.017081 2.678456 0.531521 -0.299700 -0.240711 6C 5s -0.332800 0.113166 0.160204 -0.022039 -0.480144 0.824010 6C 1pz -0.051370 -0.004177 -0.029082 0.038552 0.001923 -0.024480 6C 1px -0.028660 0.057931 0.013565 -0.057822 -0.008338 -0.007930 6C 1py 0.086615 -0.014657 0.028879 -0.019384 -0.010686 0.035433 6C 2pz 0.322828 -0.123207 0.346734 -0.056680 0.004140 0.105700 6C 2px 0.292064 -0.152814 0.298867 -0.034650 0.282042 0.029164 6C 2py -0.644826 0.256266 -0.545139 0.004779 -0.057503 -0.180715 6C 3pz 0.022194 0.090401 0.559569 0.281308 -0.337424 0.494869 6C 3px 0.103644 -0.282443 0.606764 0.001262 0.293083 -0.045569 6C 3py 0.116087 0.064768 -1.032294 -0.305929 0.612974 -0.775978 6C 1dz2 0.045706 -0.006975 0.146452 -0.018038 -0.009653 -0.021254 6C 1dxz 0.012191 -0.006115 -0.031016 -0.008911 -0.038332 0.087732 6C 1dyz 0.064496 -0.040893 0.098296 0.005103 0.008434 -0.009068 6C 1dx2y2 0.017754 -0.032708 0.116549 -0.013687 0.013325 -0.044402 6C 1dxy 0.026832 0.033062 0.030432 -0.009382 0.014506 0.024665 6C 2dz2 -0.068234 -0.001372 -0.331020 -0.063461 -0.043503 0.336743 6C 2dxz 0.147034 0.015436 0.199931 0.167230 0.087594 -0.294388 6C 2dyz -0.023329 0.089420 -0.482800 0.033931 0.114516 -0.141522 6C 2dx2y2 -0.346657 0.103503 -0.299390 0.077593 0.076343 -0.390655 6C 2dxy -0.178185 -0.043940 -0.169493 -0.173798 -0.084537 -0.080465 6C 1f0 0.016776 -0.056413 0.059124 0.035854 0.017321 -0.045381 6C 1f+1 0.006559 0.008059 0.021424 -0.023688 -0.015542 0.000267 6C 1f-1 -0.031431 -0.000126 -0.028408 -0.027384 -0.031721 0.029784 6C 1f+2 0.020063 0.010269 0.035615 -0.032107 0.021458 0.034039 6C 1f-2 -0.009043 0.024983 -0.002592 0.007868 0.045898 -0.046223 6C 1f+3 0.006698 0.000547 0.005557 -0.022894 0.006928 0.036141 6C 1f-3 -0.016520 -0.011815 -0.036815 -0.014089 0.029770 0.014031 7C 1s -0.013888 -0.004466 -0.000046 0.003709 0.003123 -0.003797 7C 2s -0.042442 -0.013025 -0.005322 0.011085 0.013871 -0.021600 7C 3s 0.317241 0.162093 0.399391 -0.114053 -0.164035 0.507407 7C 4s -0.180465 -0.604602 -1.917114 0.272493 0.150429 -1.866622 7C 5s 0.196813 -0.126169 -0.475143 -0.247459 -0.653682 0.296640 7C 1pz -0.159830 -0.054595 0.027131 0.037406 -0.006524 0.022917 7C 1px -0.033635 0.044383 0.036299 0.026394 0.017770 -0.042226 7C 1py -0.084245 -0.016234 0.040374 0.017147 0.016093 -0.003941 7C 2pz 1.004220 0.383174 -0.527294 -0.328529 0.295148 -0.423803 7C 2px 0.177579 0.042877 -0.117234 0.288420 0.017002 0.204198 7C 2py 0.469675 0.229015 -0.387584 -0.009968 0.159132 -0.175059 7C 3pz 0.384917 0.184716 -1.345314 -0.255072 -0.312682 0.401262 7C 3px 0.038427 -0.135177 -0.334747 0.727170 -0.400738 0.163189 7C 3py 0.236032 0.162022 -0.856824 0.013340 -0.391456 0.221153 7C 1dz2 -0.028811 -0.001156 0.121246 -0.029536 -0.064111 0.101503 7C 1dxz 0.022138 -0.035642 0.031406 0.070868 -0.022318 0.054986 7C 1dyz -0.093655 -0.020081 0.071908 0.082596 0.001942 0.083419 7C 1dx2y2 -0.043276 -0.018318 0.062391 0.053924 0.020015 -0.033675 7C 1dxy -0.058181 -0.037676 0.058659 -0.061877 -0.029124 0.056487 7C 2dz2 0.400168 -0.009878 -0.339751 -0.010168 0.107265 -0.208650 7C 2dxz 0.286769 0.290826 -0.310816 -0.105389 -0.104837 -0.074689 7C 2dyz 0.203015 0.028833 -0.432997 -0.220884 0.014685 -0.291917 7C 2dx2y2 -0.185557 -0.031933 0.100637 -0.147789 -0.087750 0.021793 7C 2dxy -0.049535 0.086094 -0.227086 0.418517 0.112588 -0.252759 7C 1f0 -0.019093 -0.015477 -0.001715 0.026657 0.016516 0.027002 7C 1f+1 0.020565 0.013146 -0.038134 0.001617 -0.025379 0.001482 7C 1f-1 -0.018085 0.000745 0.022186 0.044705 -0.050225 0.068633 7C 1f+2 -0.057730 0.005821 0.025411 0.024598 0.003602 -0.010262 7C 1f-2 -0.007881 -0.044525 0.048326 -0.033933 -0.033406 0.036703 7C 1f+3 0.002061 0.031511 0.021584 -0.050422 -0.008123 -0.005546 7C 1f-3 0.047858 0.041620 -0.015552 -0.013834 -0.000421 -0.047767 8C 1s 0.001484 0.000645 0.000488 0.000275 -0.000489 -0.000463 8C 2s 0.006001 0.001765 0.003116 0.000428 -0.001391 -0.001395 8C 3s 0.091338 -0.115032 0.478093 0.026831 0.066098 -0.071177 8C 4s -0.771964 0.543312 -2.690982 -0.185023 -0.279871 0.245742 8C 5s 0.152124 -0.164917 -0.443699 -0.290952 1.030429 -1.410669 8C 1pz -0.084242 0.050070 -0.090426 -0.040114 -0.024253 0.019545 8C 1px -0.032402 -0.022347 -0.054471 0.081727 0.052074 -0.077247 8C 1py -0.017895 -0.030746 0.133600 0.036264 0.026663 -0.036080 8C 2pz -0.094524 0.183157 0.243647 0.097283 0.046410 -0.044102 8C 2px -0.122352 -0.437861 0.229190 0.182508 0.074474 0.285672 8C 2py -0.593354 0.189205 -0.997433 -0.036958 0.153458 -0.286911 8C 3pz 0.046493 -0.040630 0.181593 -0.015559 -0.131383 0.224077 8C 3px -0.002657 0.049165 0.093872 -0.042426 -0.244575 0.161568 8C 3py 0.051671 0.002681 -0.251992 -0.061558 0.181671 -0.304007 8C 1dz2 -0.005201 -0.017291 -0.017398 0.026114 0.011625 0.012172 8C 1dxz -0.006084 0.054795 -0.070195 -0.013405 -0.033279 0.006107 8C 1dyz 0.000633 -0.002317 0.080901 0.023987 0.041894 -0.078895 8C 1dx2y2 0.043522 -0.003877 0.097409 -0.005583 0.007214 -0.061429 8C 1dxy 0.014225 -0.010069 0.040545 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9C 4s -1.258624 -0.403417 2.098784 0.296482 -0.903299 2.149373 9C 5s -0.452981 -0.126231 1.139266 0.124537 1.213548 -1.477998 9C 1pz 0.010258 -0.001653 0.107607 -0.020741 -0.052110 0.071026 9C 1px 0.062511 -0.030390 -0.035170 0.022562 -0.045802 0.085790 9C 1py -0.165781 -0.049268 0.081589 0.028463 -0.030268 0.064410 9C 2pz 0.953877 0.396726 -0.964856 0.019981 0.194969 -0.490205 9C 2px 0.673077 -0.534110 -0.273430 -0.358653 -0.134312 0.458866 9C 2py -0.392260 -0.097039 -0.129366 0.020363 -0.000575 -0.156974 9C 3pz 0.124010 0.049757 -0.392857 -0.065504 -0.286385 0.241985 9C 3px -0.011609 0.000844 -0.004083 -0.115767 0.064066 -0.108247 9C 3py 0.215919 0.023624 -0.320709 -0.028226 -0.137093 0.164502 9C 1dz2 -0.033959 -0.004685 0.055671 -0.015979 -0.047263 0.050973 9C 1dxz -0.059347 0.004953 0.030334 0.059225 -0.001488 0.048721 9C 1dyz 0.018050 -0.033202 0.047669 0.025785 -0.055971 0.160513 9C 1dx2y2 0.051844 -0.019748 -0.063960 -0.021679 0.019818 -0.011667 9C 1dxy 0.028274 0.047031 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0.035176 -0.049148 0.118313 0.019243 0.073856 0.054254 35O 3pz 0.141130 -0.042257 0.125326 0.369744 0.095175 -0.593493 35O 3px 0.125072 0.277572 0.218575 0.355143 -0.034703 0.410402 35O 3py 0.134336 -0.066567 0.121675 0.334658 0.096339 -0.162067 35O 1dz2 0.008726 0.001512 -0.001022 -0.010236 -0.005359 0.003418 35O 1dxz -0.000854 0.004163 0.001247 -0.005731 -0.002766 -0.003810 35O 1dyz 0.005222 0.005720 0.002931 0.003931 -0.001875 -0.005170 35O 1dx2y2 -0.005145 -0.002889 0.004051 -0.000926 0.002740 0.002752 35O 1dxy -0.005562 0.002624 0.006605 0.005981 0.002978 -0.003394 35O 2dz2 0.021639 -0.036248 -0.032476 -0.125827 -0.121736 0.134670 35O 2dxz 0.003765 0.098449 -0.074275 -0.046455 -0.059998 0.028599 35O 2dyz 0.018368 0.086574 -0.023799 0.093903 -0.079870 0.121875 35O 2dx2y2 -0.019375 0.035248 0.128750 -0.129109 0.024669 0.018575 35O 2dxy -0.080423 0.089077 0.046276 0.162532 0.037241 0.040376 35O 1f0 -0.002749 -0.006147 0.007289 0.002118 -0.004009 0.008172 35O 1f+1 0.000502 0.002949 -0.003147 -0.004154 0.002492 -0.012169 35O 1f-1 0.003168 0.003557 0.003873 -0.000775 -0.002211 -0.009121 35O 1f+2 0.002009 -0.000548 -0.002758 -0.010419 -0.000210 0.006890 35O 1f-2 -0.000422 0.006318 -0.003428 -0.007610 0.001339 -0.010655 35O 1f+3 -0.002210 0.004459 -0.000045 0.011967 0.000256 -0.008896 35O 1f-3 -0.012538 0.002460 -0.003106 0.000492 -0.000858 -0.004064 432 433 434 435 436 437 2.69829 2.70517 2.70643 2.71649 2.72145 2.72846 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000276 0.001968 0.000143 0.001033 0.002248 0.001108 0Cu 2s -0.002890 0.000316 -0.003311 0.000505 -0.003904 -0.000627 0Cu 3s -0.001123 0.027300 -0.003607 0.014882 0.024115 0.014111 0Cu 4s 0.027302 -0.037802 0.036511 -0.025023 0.013220 -0.005023 0Cu 5s -0.004217 -0.052376 -0.043166 -0.036689 -0.258896 -0.051601 0Cu 6s -0.108672 -0.158456 0.003724 -0.172574 0.085824 0.197596 0Cu 1pz 0.062864 0.038188 0.040571 0.020089 0.019979 -0.054058 0Cu 1px 0.025742 -0.014017 0.028700 -0.004278 0.021013 -0.014550 0Cu 1py -0.000652 -0.035714 0.002842 -0.033118 0.018944 -0.027526 0Cu 2pz -0.245155 -0.149059 -0.158945 -0.077551 -0.078020 0.208028 0Cu 2px -0.098900 0.055153 -0.110583 0.017306 -0.079706 0.056771 0Cu 2py -0.000448 0.135255 -0.012686 0.126065 -0.074721 0.105500 0Cu 3pz 0.427840 0.261323 0.285242 0.126906 0.137303 -0.335796 0Cu 3px 0.158569 -0.102573 0.181481 -0.037652 0.119011 -0.097846 0Cu 3py 0.025745 -0.198371 0.033727 -0.190926 0.136926 -0.165868 0Cu 1dz2 0.011510 0.046370 0.028025 -0.068063 -0.010282 -0.011355 0Cu 1dxz -0.018798 0.007471 -0.004257 -0.033780 0.012694 0.026565 0Cu 1dyz -0.035024 0.035132 0.069740 -0.029177 -0.045376 0.007320 0Cu 1dx2y2 -0.021198 0.054963 -0.018703 -0.034072 -0.012340 -0.009985 0Cu 1dxy -0.036878 0.022834 0.009614 -0.012385 -0.022216 0.028924 0Cu 2dz2 -0.006671 -0.020423 0.011772 0.033907 -0.023723 0.018254 0Cu 2dxz 0.014944 -0.008081 0.009602 0.034002 0.000092 -0.030728 0Cu 2dyz 0.019739 0.030669 0.005599 -0.034350 -0.050434 0.007201 0Cu 2dx2y2 0.000960 -0.034683 0.014546 0.024673 -0.009830 0.011729 0Cu 2dxy 0.026692 0.007997 0.016194 -0.009155 -0.021697 -0.026072 0Cu 3dz2 -0.060039 -0.162077 -0.243398 0.220510 0.249236 -0.039201 0Cu 3dxz 0.031809 -0.005213 -0.032338 -0.010906 -0.086882 0.011194 0Cu 3dyz 0.053556 -0.427559 -0.453637 0.435999 0.706691 -0.110304 0Cu 3dx2y2 0.143844 -0.109182 0.046924 0.073598 0.151005 -0.018889 0Cu 3dxy 0.045556 -0.192924 -0.157553 0.139871 0.317361 -0.041380 0Cu 4pz -0.936885 -0.549211 -0.693706 -0.192745 -0.364439 0.536129 0Cu 4px -0.359452 0.295507 -0.445763 0.186265 -0.191847 0.143459 0Cu 4py 0.053247 0.216261 0.137492 0.243173 -0.220855 0.198370 0Cu 4dz2 0.137537 -0.084441 -0.410522 0.090228 -0.363663 -0.002695 0Cu 4dxz 0.218735 0.262664 0.031570 0.043437 0.051234 0.074343 0Cu 4dyz 1.267175 -1.065836 -0.901578 0.450080 -1.139715 0.602183 0Cu 4dx2y2 0.168887 -0.545243 0.010375 -0.414418 -0.183090 0.349939 0Cu 4dxy 0.126006 -1.074516 -0.327691 -0.301372 -0.234307 0.555599 0Cu 1f0 0.002515 -0.000753 -0.000027 -0.000032 -0.001118 0.000111 0Cu 1f+1 0.002335 0.000232 -0.000217 0.001869 0.001800 -0.000604 0Cu 1f-1 0.009665 0.003839 0.005184 0.000359 -0.000187 0.002276 0Cu 1f+2 -0.003498 0.001686 -0.001807 0.000400 -0.000449 0.000205 0Cu 1f-2 -0.000320 0.000527 0.003104 0.004148 0.009165 -0.000644 0Cu 1f+3 0.002534 0.002721 -0.000309 0.001415 -0.001491 0.000676 0Cu 1f-3 0.002408 0.000588 0.000106 -0.002101 -0.002223 0.001010 1Cu 1s 0.000371 -0.001658 0.001448 -0.000629 0.002170 -0.000430 1Cu 2s -0.002793 -0.002334 -0.002494 -0.000932 -0.003798 -0.000127 1Cu 3s 0.000333 -0.026478 0.015516 -0.010088 0.023228 -0.006129 1Cu 4s 0.024757 0.055620 0.004870 0.024203 0.012865 0.004475 1Cu 5s -0.011366 0.018819 -0.070788 0.008182 -0.250826 -0.030554 1Cu 6s -0.102093 0.128082 -0.088276 0.179248 0.072397 -0.155282 1Cu 1pz -0.062422 0.004983 -0.053415 0.014780 -0.021419 -0.050140 1Cu 1px -0.023183 -0.028446 -0.014741 -0.007353 -0.021781 -0.017227 1Cu 1py 0.005015 -0.030508 0.020546 -0.032825 -0.014416 -0.037429 1Cu 2pz 0.243647 -0.019149 0.209006 -0.056777 0.083554 0.192259 1Cu 2px 0.088976 0.110489 0.056096 0.029086 0.082591 0.066564 1Cu 2py -0.016250 0.116846 -0.076364 0.125136 0.057418 0.143797 1Cu 3pz -0.427234 0.030147 -0.372046 0.089972 -0.146087 -0.304141 1Cu 3px -0.141657 -0.190675 -0.084721 -0.056297 -0.122855 -0.109342 1Cu 3py 0.000254 -0.181829 0.100734 -0.191083 -0.110014 -0.229761 1Cu 1dz2 0.015613 -0.020690 0.046958 0.067985 -0.018328 0.012421 1Cu 1dxz -0.015974 -0.010256 -0.000243 0.034513 0.008131 -0.024767 1Cu 1dyz -0.033857 0.010319 0.076434 0.025861 -0.049133 0.001428 1Cu 1dx2y2 -0.015326 -0.058223 0.014236 0.032759 -0.018053 0.009963 1Cu 1dxy -0.033876 -0.014802 0.022011 0.010672 -0.022434 -0.024222 1Cu 2dz2 -0.009084 0.023910 -0.000859 -0.036859 -0.019594 -0.013136 1Cu 2dxz 0.012062 0.013093 0.004469 -0.032699 0.004333 0.028151 1Cu 2dyz 0.023576 -0.017801 0.019421 0.027139 -0.053311 -0.000246 1Cu 2dx2y2 -0.002327 0.037855 -0.006398 -0.025399 -0.005152 -0.010736 1Cu 2dxy 0.025883 0.005229 0.015740 0.006426 -0.023704 0.025857 1Cu 3dz2 -0.069596 -0.022741 -0.283070 -0.194143 0.274495 -0.009521 1Cu 3dxz 0.030940 -0.009043 -0.031748 -0.002698 -0.084616 -0.002837 1Cu 3dyz 0.021083 0.059839 -0.591216 -0.351112 0.751966 -0.011108 1Cu 3dx2y2 0.128490 0.125574 -0.021165 -0.056957 0.158784 0.005086 1Cu 3dxy 0.032219 0.057551 -0.232848 -0.104914 0.329910 0.003875 1Cu 4pz 0.943557 -0.010992 0.857375 -0.107445 0.372248 0.497214 1Cu 4px 0.322997 0.507366 0.177371 0.222162 0.188130 0.143848 1Cu 4py -0.077859 0.098134 -0.254067 0.229789 0.178962 0.338782 1Cu 4dz2 0.117926 -0.129987 -0.369567 -0.159417 -0.356170 0.062301 1Cu 4dxz 0.228491 -0.187123 0.183496 -0.038660 0.044011 -0.065640 1Cu 4dyz 1.127161 0.549285 -1.315871 -0.703257 -1.069653 -0.393553 1Cu 4dx2y2 0.144875 0.458567 -0.315234 0.388096 -0.200327 -0.331982 1Cu 4dxy 0.058765 0.724297 -0.878120 0.220722 -0.217524 -0.365696 1Cu 1f0 -0.002325 -0.000978 0.000463 0.000409 0.000996 -0.000877 1Cu 1f+1 -0.002312 0.000252 -0.000059 0.001645 -0.001997 -0.000227 1Cu 1f-1 -0.009925 -0.000658 -0.006387 0.000334 0.000072 0.002280 1Cu 1f+2 0.003416 0.002460 0.000441 0.000691 0.000434 -0.001186 1Cu 1f-2 0.000298 -0.000918 -0.003112 0.002697 -0.009553 0.000103 1Cu 1f+3 -0.002776 0.002140 -0.001360 0.001561 0.001483 0.001183 1Cu 1f-3 -0.002465 0.000017 -0.000264 -0.001581 0.002456 -0.000046 2C 1s -0.006527 0.000416 -0.000848 0.000235 0.003176 0.013247 2C 2s -0.022110 0.001408 -0.003071 0.000878 0.009733 0.046405 2C 3s -0.297277 0.143432 0.114510 0.023863 0.016993 -0.116660 2C 4s 2.396181 -0.942415 -1.086380 -0.137543 -0.044046 -0.627904 2C 5s -0.763777 0.863258 -2.181020 1.109656 1.720124 1.988142 2C 1pz -0.100139 0.023585 0.019819 -0.013019 0.019920 -0.077050 2C 1px 0.078286 -0.022889 0.059588 0.033594 0.032799 -0.018699 2C 1py -0.052940 0.042430 0.087912 0.005537 -0.003521 -0.049840 2C 2pz 0.605230 -0.522172 -1.347248 0.328849 0.272623 1.639957 2C 2px 0.208981 0.372201 -0.745017 -0.594106 0.123032 0.318264 2C 2py 0.208474 0.114556 -0.579103 -0.031699 0.061820 1.068549 2C 3pz -0.019309 0.107856 -0.424939 0.279221 0.374397 0.325552 2C 3px -0.058196 0.138784 -0.136754 -0.023490 0.010093 0.075491 2C 3py -0.042558 0.102429 -0.370562 0.099717 0.270498 0.262645 2C 1dz2 0.102799 0.017511 0.057979 -0.044363 -0.009731 -0.161767 2C 1dxz -0.003529 -0.051393 -0.021047 0.026399 -0.023584 -0.079231 2C 1dyz 0.098208 -0.054109 0.100114 0.007584 -0.047281 -0.254242 2C 1dx2y2 -0.081070 0.007731 -0.025097 0.061048 0.003307 0.095987 2C 1dxy 0.009763 0.044090 -0.001232 -0.046998 0.000862 -0.033922 2C 2dz2 0.123917 -0.075767 -0.117564 0.178602 0.073778 0.499610 2C 2dxz -0.197711 0.156921 -0.238817 -0.125484 -0.012363 0.231272 2C 2dyz 0.086771 -0.027366 -0.613907 -0.032855 0.116867 0.810723 2C 2dx2y2 -0.016852 0.104522 0.090657 -0.159069 -0.071372 -0.262705 2C 2dxy -0.084393 -0.070551 -0.114278 0.102197 -0.083268 0.127012 2C 1f0 0.022383 0.080241 0.058209 -0.047572 -0.018951 0.003127 2C 1f+1 -0.039488 -0.061961 -0.017064 0.029334 0.011208 0.012582 2C 1f-1 0.058947 -0.001528 0.014543 0.002587 -0.035990 -0.067805 2C 1f+2 -0.110844 0.029901 0.072600 0.021828 -0.035695 0.052359 2C 1f-2 0.048138 -0.035553 0.043707 0.015771 -0.023290 -0.053525 2C 1f+3 -0.008809 0.002686 0.021512 0.007517 0.023696 0.032987 2C 1f-3 0.082438 -0.036099 -0.054439 -0.003653 0.019087 -0.057827 3C 1s 0.002843 -0.002416 -0.003046 -0.007724 -0.013133 -0.001343 3C 2s 0.009661 -0.008116 -0.009914 -0.026242 -0.043863 -0.005648 3C 3s 0.160376 -0.125792 -0.247304 -0.049904 -0.024332 0.029962 3C 4s -1.362393 1.026223 2.119226 0.938102 0.934202 -0.010148 3C 5s -0.450836 -0.718223 0.709651 -2.240836 -4.025506 0.472010 3C 1pz 0.062151 -0.010445 -0.075850 0.020105 0.035481 -0.000568 3C 1px 0.036377 -0.007917 -0.039883 -0.048026 0.001299 0.004472 3C 1py -0.046431 0.036915 0.049527 -0.019290 0.003740 -0.011704 3C 2pz -0.365872 0.166265 0.245335 -0.734007 -0.599456 -0.046416 3C 2px 0.437660 -0.490883 0.765861 0.312418 -0.367002 0.026523 3C 2py 0.896618 -0.294470 -1.239273 0.747317 1.344743 0.282709 3C 3pz -0.046302 -0.032225 0.204724 -0.335391 -0.477878 0.019894 3C 3px -0.139879 -0.047346 0.049362 -0.000827 -0.334638 -0.006059 3C 3py 0.096531 0.137971 -0.236013 0.433916 0.781268 -0.131152 3C 1dz2 -0.049639 0.019706 -0.031034 -0.024600 -0.036623 -0.025067 3C 1dxz 0.031858 -0.010830 0.055391 0.131841 0.088111 0.006703 3C 1dyz 0.017363 -0.018621 0.012719 -0.134290 -0.184244 -0.047383 3C 1dx2y2 0.057566 -0.050660 0.003780 -0.101815 -0.130977 -0.012020 3C 1dxy 0.009837 -0.096225 -0.009751 -0.047605 -0.176425 -0.003087 3C 2dz2 0.262607 -0.085834 0.205412 0.088376 0.112653 0.055388 3C 2dxz -0.357603 0.013997 -0.126448 -0.276612 -0.353914 -0.007391 3C 2dyz 0.205151 -0.056753 -0.384928 0.391373 0.534760 0.153141 3C 2dx2y2 -0.099736 0.060288 -0.261741 0.344724 0.369675 -0.016132 3C 2dxy 0.011959 0.127829 -0.295308 -0.043394 0.335898 0.051683 3C 1f0 -0.017216 0.011568 0.011112 -0.010921 -0.042896 -0.019571 3C 1f+1 -0.067817 0.010877 0.070825 0.072442 0.013229 0.013185 3C 1f-1 0.062633 -0.008711 -0.053094 -0.046237 0.049324 -0.003980 3C 1f+2 0.037160 -0.001351 -0.003649 -0.082365 -0.094031 -0.018470 3C 1f-2 0.026740 -0.019805 -0.093430 -0.028511 -0.001469 -0.008280 3C 1f+3 -0.020254 0.085089 0.050032 -0.014034 0.082280 -0.006655 3C 1f-3 0.016555 0.036167 0.030802 -0.025300 0.056571 0.002813 4C 1s -0.001656 0.001984 0.004989 0.000842 -0.000408 -0.001718 4C 2s -0.013713 0.007564 0.013559 0.003806 0.003402 0.000661 4C 3s 0.379108 0.022158 -0.172157 0.072166 -0.383561 0.274997 4C 4s -1.503613 -0.452246 1.068449 -0.630729 1.663920 -1.924840 4C 5s -0.456643 -0.686447 0.716871 -0.423649 1.779409 -1.075082 4C 1pz -0.039664 0.040941 0.095769 0.002645 -0.063802 -0.104487 4C 1px -0.010605 -0.009964 0.003416 -0.006426 -0.027976 -0.000999 4C 1py -0.022563 0.029519 0.049060 0.000127 -0.042637 -0.044477 4C 2pz 0.642392 -0.693106 -0.995647 -0.091230 0.604216 1.096704 4C 2px -0.016673 0.332452 -0.402048 -0.028225 0.149026 -0.039398 4C 2py 0.346606 -0.293270 -0.700139 -0.072139 0.393992 0.541018 4C 3pz -0.279377 -0.000264 -1.411417 0.608180 2.316074 0.130280 4C 3px 0.042477 0.125935 -0.159119 -0.027493 0.505077 -0.138871 4C 3py -0.052096 0.071597 -0.904507 0.426221 1.596868 -0.097930 4C 1dz2 0.116201 -0.031056 -0.035819 -0.028515 0.008519 -0.109840 4C 1dxz 0.042225 -0.019682 -0.024789 0.023093 0.011878 -0.048908 4C 1dyz 0.095993 -0.051186 0.059726 0.032714 -0.028720 -0.126663 4C 1dx2y2 0.004230 -0.031484 -0.042264 0.081319 -0.030099 0.031270 4C 1dxy 0.041981 0.096853 -0.001184 -0.074117 -0.008323 -0.028326 4C 2dz2 -0.370075 0.010965 0.853816 0.192167 -0.184182 -0.086895 4C 2dxz -0.440949 0.579451 0.245141 -0.305009 -0.372174 -0.070558 4C 2dyz -0.447277 0.150781 0.572735 -0.053800 0.049218 -0.259216 4C 2dx2y2 0.301272 -0.176027 -0.608641 -0.074193 0.455530 0.000456 4C 2dxy -0.347931 0.073738 -0.484176 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0.533886 -0.452119 -0.124289 -0.059653 5C 1f0 -0.013998 0.009540 0.008973 0.049728 0.107320 0.007154 5C 1f+1 -0.007439 -0.024169 -0.011385 0.016915 0.043783 -0.015213 5C 1f-1 0.045623 -0.005054 0.007087 -0.013449 0.015698 -0.032710 5C 1f+2 -0.013878 0.055523 0.040028 0.093829 0.114092 0.050338 5C 1f-2 -0.028392 0.062578 -0.019847 0.018692 0.023333 -0.007289 5C 1f+3 0.010898 0.007392 -0.025042 -0.111367 -0.012991 -0.002428 5C 1f-3 0.024287 0.034758 0.023937 0.028961 0.002180 -0.031303 6C 1s 0.003042 0.003850 -0.005679 0.001299 0.001643 -0.002525 6C 2s 0.012616 0.013481 -0.022728 0.007647 -0.007126 -0.007109 6C 3s -0.278699 -0.100469 0.289713 0.100249 0.278946 0.014837 6C 4s 1.196383 -0.233210 -1.069098 -1.121163 -0.562719 0.011413 6C 5s 0.740716 -0.441291 0.052930 -1.041649 -0.819446 0.410200 6C 1pz -0.012485 0.047341 0.034903 0.019445 -0.077935 -0.019919 6C 1px -0.007929 0.035773 0.063733 -0.003966 -0.014184 0.022063 6C 1py 0.028845 -0.063911 -0.080159 -0.033414 0.136613 -0.022904 6C 2pz 0.293741 -0.221241 -0.627945 -0.182572 0.672276 -0.029481 6C 2px 0.095391 -0.315599 -0.473788 0.245865 0.422906 -0.001157 6C 2py -0.523559 0.396190 1.101840 0.247145 -1.223707 0.176170 6C 3pz 0.113555 -0.243239 -0.473357 -0.149293 1.811730 0.031666 6C 3px 0.180680 -0.652365 0.091922 -0.268247 1.427053 0.374976 6C 3py -0.118414 0.466991 0.700853 0.405965 -3.104023 0.142107 6C 1dz2 0.082863 -0.027110 -0.021421 0.101220 -0.026047 0.025055 6C 1dxz -0.050205 0.016858 -0.078850 -0.130872 -0.020555 -0.006580 6C 1dyz 0.017446 -0.010282 -0.017747 0.025267 -0.121925 0.031374 6C 1dx2y2 0.020320 0.014430 -0.114982 0.056355 -0.075971 -0.006493 6C 1dxy -0.005000 0.039714 -0.106384 0.001804 -0.110880 -0.003377 6C 2dz2 -0.221324 -0.137717 -0.210538 0.174645 0.118179 -0.089539 6C 2dxz 0.556787 0.023433 -0.257573 -0.164579 0.558455 -0.013767 6C 2dyz -0.225393 0.230673 0.409014 -0.076831 0.113987 -0.012201 6C 2dx2y2 -0.364858 0.513632 0.963596 -0.275337 -0.452423 0.043719 6C 2dxy -0.333549 -0.121549 0.692916 0.476214 -0.180333 0.048040 6C 1f0 0.013681 0.005035 -0.017890 0.037636 -0.115972 0.003764 6C 1f+1 0.009063 -0.012892 0.020509 0.012358 -0.046524 -0.011108 6C 1f-1 -0.044558 -0.010309 0.000397 -0.014374 -0.012479 -0.028333 6C 1f+2 0.013014 0.024904 -0.072761 0.078060 -0.126199 0.040025 6C 1f-2 0.023634 0.063704 -0.020866 0.018501 -0.026952 -0.017530 6C 1f+3 -0.015342 0.023037 0.021813 -0.110055 0.029207 0.008734 6C 1f-3 -0.023756 0.009292 -0.040504 0.031717 -0.006445 -0.048257 7C 1s -0.001413 0.001118 0.005444 -0.000532 -0.000269 0.001472 7C 2s -0.012432 0.000068 0.016552 -0.001717 0.003866 -0.003498 7C 3s 0.365270 -0.053711 -0.141367 -0.157894 -0.374485 -0.228618 7C 4s -1.502598 0.720833 0.635402 0.989355 1.604809 1.887818 7C 5s -0.524972 0.841670 0.209368 0.700951 1.746281 0.958972 7C 1pz 0.041485 -0.018684 -0.098808 0.005659 0.063156 -0.132775 7C 1px 0.008794 -0.011547 0.002187 -0.001302 0.028750 -0.010917 7C 1py 0.022306 -0.002780 -0.055777 0.002601 0.044308 -0.062740 7C 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0.264177 0.175766 0.147187 7C 1f0 0.006158 0.059275 -0.041183 -0.021514 0.037720 0.070883 7C 1f+1 0.004715 0.014401 -0.009676 0.063492 0.047497 0.044152 7C 1f-1 0.059837 0.035087 -0.010412 0.038230 -0.012922 0.212335 7C 1f+2 0.025890 -0.016437 0.016288 -0.004959 -0.035500 -0.076759 7C 1f-2 0.074234 0.032680 0.017137 -0.029584 0.003255 0.088355 7C 1f+3 0.025731 0.074343 0.022901 0.027196 0.007324 0.011470 7C 1f-3 -0.010444 -0.030012 -0.027592 0.023635 0.045555 0.002265 8C 1s 0.002846 0.000670 -0.004491 0.005979 -0.014245 0.000898 8C 2s 0.009610 0.002327 -0.014881 0.020559 -0.047735 0.003813 8C 3s 0.158993 -0.020361 -0.286330 0.021240 -0.023295 -0.008969 8C 4s -1.355702 0.235932 2.442249 -0.655316 1.030502 -0.010424 8C 5s -0.422453 1.043088 0.017746 1.773576 -4.282706 -0.300328 8C 1pz -0.062765 0.031159 0.070949 0.022250 -0.038242 -0.005647 8C 1px -0.038426 0.013974 0.039695 -0.046450 0.002507 0.011718 8C 1py 0.043984 0.010803 -0.063202 -0.029727 0.001784 0.004023 8C 2pz 0.331054 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-0.001942 30O 1dxy -0.001177 -0.001357 0.000901 -0.007784 -0.005772 0.002423 30O 2dz2 -0.108866 -0.021290 -0.178313 -0.032118 -0.109571 0.009312 30O 2dxz 0.038550 0.038522 -0.038270 0.002937 0.035123 -0.033685 30O 2dyz 0.000555 -0.029965 0.242305 0.104432 -0.200040 -0.022684 30O 2dx2y2 -0.125360 -0.053096 0.201935 0.046848 -0.142839 0.001614 30O 2dxy 0.027863 -0.065726 -0.024416 0.043642 -0.060060 -0.000327 30O 1f0 0.002724 -0.001258 -0.012115 -0.002818 0.008907 0.000182 30O 1f+1 -0.008975 -0.002202 -0.000512 0.010729 -0.003416 0.003192 30O 1f-1 -0.007214 -0.002882 -0.010988 -0.000532 -0.005179 -0.002390 30O 1f+2 0.000537 0.002703 -0.008946 -0.011606 -0.000802 -0.001703 30O 1f-2 -0.004774 0.008193 -0.001882 -0.002120 -0.002477 -0.000530 30O 1f+3 0.000651 -0.000891 0.000763 -0.012242 -0.003187 -0.002104 30O 1f-3 -0.000241 -0.004583 -0.000934 0.000246 -0.011419 0.003054 31O 1s -0.000514 0.001037 0.003548 0.000409 0.002490 0.002212 31O 2s -0.001250 0.004861 0.011018 -0.001097 0.008982 0.007525 31O 3s -0.005774 -0.065717 -0.031403 0.042185 -0.073529 -0.041418 31O 4s 0.106176 0.337458 -0.205762 -0.366755 0.107400 0.030620 31O 5s 0.830539 -0.906956 -1.113863 0.448035 2.197560 -0.127739 31O 1pz 0.036920 -0.156810 0.019535 0.151261 0.053618 -0.037811 31O 1px -0.036810 -0.063944 -0.142254 0.126472 -0.078750 -0.041649 31O 1py 0.056021 -0.044464 0.144203 0.117960 0.043550 -0.020105 31O 2pz -0.021016 0.187573 -0.192047 -0.253806 0.036360 0.027619 31O 2px -0.044739 0.027924 0.312741 -0.082984 -0.056314 0.088217 31O 2py -0.225025 0.086405 -0.052541 -0.167087 -0.245349 0.040260 31O 3pz -0.216698 0.194035 -0.126298 0.052173 -0.010699 -0.250406 31O 3px -0.028894 -0.246718 -0.305989 0.066333 -0.953327 0.044275 31O 3py 0.437716 -0.294191 0.314233 0.326697 0.252874 -0.002862 31O 1dz2 -0.006516 -0.002830 -0.005876 -0.004591 -0.003337 0.003352 31O 1dxz -0.000003 -0.005685 -0.000491 -0.004322 0.005263 0.001391 31O 1dyz 0.001684 0.007616 0.008027 -0.003635 -0.006415 0.002172 31O 1dx2y2 -0.004189 0.005940 -0.000897 0.002916 -0.009400 0.001627 31O 1dxy -0.001011 0.001555 -0.000425 0.007124 -0.006648 -0.002762 31O 2dz2 -0.105067 -0.088593 -0.159402 0.011290 -0.112211 -0.002387 31O 2dxz 0.040203 -0.052606 -0.011425 -0.001411 0.034793 0.035851 31O 2dyz -0.014817 0.172871 0.183986 -0.123737 -0.188976 0.058218 31O 2dx2y2 -0.136383 0.154441 0.139484 -0.055579 -0.136803 0.014671 31O 2dxy 0.020529 0.045476 -0.056923 -0.053942 -0.057370 0.002232 31O 1f0 -0.003058 0.006291 0.010770 -0.003711 -0.008360 0.002289 31O 1f+1 0.009231 -0.000350 0.000864 0.010090 0.002486 0.004096 31O 1f-1 0.007216 0.004466 0.010565 0.000460 0.005511 -0.002618 31O 1f+2 -0.001298 0.007244 0.006381 -0.010867 0.002252 -0.001405 31O 1f-2 0.004102 0.007500 -0.003027 -0.001190 0.002387 -0.002992 31O 1f+3 -0.001061 -0.000724 0.000615 -0.012275 0.004708 0.000105 31O 1f-3 0.000721 -0.003219 0.003484 0.001336 0.011509 0.003153 32O 1s 0.006798 0.004296 0.005309 -0.000625 0.005998 -0.000666 32O 2s 0.017103 0.018982 0.011696 0.003394 0.020022 -0.004464 32O 3s 0.034428 -0.231467 0.079025 -0.156195 -0.122599 0.081509 32O 4s -0.388004 0.594380 -0.472968 0.549361 0.151443 -0.261997 32O 5s -0.586040 0.178942 -0.570639 0.326137 -0.068963 -0.017426 32O 1pz 0.227755 0.042299 -0.145943 -0.026811 -0.145702 -0.070773 32O 1px 0.180362 0.152465 0.018330 0.041766 0.075885 -0.054418 32O 1py -0.207494 0.394807 -0.214195 0.336816 0.159270 -0.119291 32O 2pz 0.175673 0.173449 -0.344711 0.062284 -0.019164 -0.114303 32O 2px 0.152346 -0.328467 0.017948 -0.273596 -0.204457 0.072135 32O 2py 0.061042 -0.421600 0.077033 -0.290909 -0.246557 0.112598 32O 3pz 0.557812 0.299334 -0.683577 -0.014780 -0.398602 -0.427850 32O 3px 0.436825 0.075377 -0.032716 -0.120834 -0.045709 -0.027058 32O 3py -0.492699 0.590995 -0.481554 0.540534 0.183748 -0.253826 32O 1dz2 -0.002053 -0.004575 0.013958 -0.003362 0.003494 0.005630 32O 1dxz 0.010034 0.002149 -0.006720 -0.002045 -0.004052 -0.006265 32O 1dyz -0.010740 -0.003823 0.011945 0.000547 0.001744 0.003163 32O 1dx2y2 0.003208 0.000373 -0.003076 -0.000245 -0.002095 -0.000852 32O 1dxy -0.010913 0.002464 -0.001045 0.004530 0.000063 -0.002670 32O 2dz2 0.060387 0.133311 -0.189294 0.105910 -0.065758 -0.067192 32O 2dxz -0.310385 -0.013889 0.014688 0.109325 0.014749 0.000844 32O 2dyz 0.262978 0.114701 -0.278051 -0.004346 -0.143723 -0.133930 32O 2dx2y2 -0.088871 0.029072 0.035425 0.050385 0.046705 0.025601 32O 2dxy 0.180729 -0.018477 -0.007472 -0.072551 -0.072724 -0.040965 32O 1f0 -0.017983 0.014804 -0.017801 0.016649 -0.002194 -0.006730 32O 1f+1 0.012250 -0.008061 0.009292 -0.009528 0.000017 0.002296 32O 1f-1 -0.007150 0.027264 -0.039910 0.022822 -0.008552 -0.015810 32O 1f+2 0.008503 -0.011740 0.015539 -0.011477 0.000824 0.007345 32O 1f-2 -0.038297 0.004391 0.007340 0.013211 0.017550 0.002897 32O 1f+3 0.003222 -0.004041 0.000510 -0.004334 -0.001968 -0.000232 32O 1f-3 0.018114 -0.001685 -0.004037 -0.007122 -0.008650 -0.004372 33O 1s 0.003695 0.001290 -0.003684 -0.000724 0.000613 0.005390 33O 2s 0.011163 0.001592 -0.011556 -0.000310 0.001177 0.017087 33O 3s -0.038581 0.043175 0.051807 -0.032194 0.031835 -0.079887 33O 4s -0.278397 -0.401266 -0.065807 0.347204 -0.201107 0.034180 33O 5s 0.212143 0.370692 2.268152 -0.927281 -1.670859 0.218059 33O 1pz 0.045066 -0.085414 0.082654 0.120558 -0.046130 -0.020881 33O 1px -0.006364 -0.002171 0.052616 0.027288 -0.039716 -0.112837 33O 1py -0.009386 0.121764 0.050581 -0.189542 -0.015460 -0.026994 33O 2pz -0.167066 0.065704 0.106311 -0.178255 -0.142731 0.016964 33O 2px 0.089566 0.155544 -0.224008 -0.079371 0.258737 0.175905 33O 2py 0.020707 -0.147247 0.002760 0.240581 -0.028192 0.035996 33O 3pz -0.064281 -0.587225 -0.187367 0.258997 -0.247853 0.216137 33O 3px -0.332084 0.569566 -0.064413 0.272365 0.677903 -0.571594 33O 3py -0.131188 -0.021895 -0.072930 -0.055197 0.183766 -0.009481 33O 1dz2 -0.007363 0.000847 0.000145 -0.005742 -0.002525 0.007942 33O 1dxz -0.000429 -0.002040 0.001503 0.006647 0.001588 0.004290 33O 1dyz -0.004206 0.003385 0.004459 -0.003493 -0.008239 0.009660 33O 1dx2y2 0.004156 -0.001317 -0.003579 -0.000447 0.002485 -0.004168 33O 1dxy 0.000637 0.000753 -0.000988 -0.001315 -0.000875 0.001495 33O 2dz2 -0.052620 0.174090 0.201890 -0.060607 -0.065669 0.036115 33O 2dxz 0.036195 0.106379 -0.078591 0.035187 0.081768 0.025490 33O 2dyz 0.120258 0.236746 0.267498 -0.150090 -0.132588 0.069058 33O 2dx2y2 0.025470 -0.161590 -0.158883 -0.010090 0.003475 0.022782 33O 2dxy 0.009825 -0.066229 -0.120317 0.033606 -0.015511 0.021679 33O 1f0 -0.005497 -0.010238 0.000304 -0.002469 -0.000478 -0.006800 33O 1f+1 0.005348 -0.001991 -0.007029 0.008976 0.007369 0.013694 33O 1f-1 -0.012211 -0.002090 0.002794 -0.006954 -0.011447 -0.000920 33O 1f+2 0.005375 -0.004956 0.006017 0.003809 -0.003971 0.000005 33O 1f-2 0.000345 0.012681 -0.004785 -0.004190 -0.000149 0.011642 33O 1f+3 0.000475 -0.003628 0.006742 0.000926 -0.007074 0.004058 33O 1f-3 -0.008657 0.005773 -0.001423 -0.002527 0.001132 0.001153 34O 1s -0.003679 0.004410 0.002263 -0.002831 0.002820 -0.000092 34O 2s -0.012550 0.012585 0.006413 -0.006187 0.008573 -0.000525 34O 3s 0.080654 -0.030053 -0.007281 -0.035716 -0.043655 0.015245 34O 4s -0.085457 -0.345145 -0.136489 0.465938 -0.130975 -0.092057 34O 5s 0.225500 -0.004222 -1.785623 0.174179 2.493623 -0.106580 34O 1pz 0.027690 0.098205 -0.119558 -0.171152 -0.026376 -0.084894 34O 1px -0.048370 -0.000995 -0.015724 -0.015775 0.029747 -0.005803 34O 1py -0.147637 0.036042 -0.131048 -0.137457 -0.108990 -0.093257 34O 2pz 0.022296 -0.118385 0.199106 0.203139 0.094123 0.127665 34O 2px 0.093053 -0.184076 -0.234524 0.269709 0.135168 -0.046417 34O 2py 0.178112 -0.003485 0.341825 0.181734 0.098240 0.140927 34O 3pz 0.321584 0.052657 0.176773 -0.219276 -0.360787 -0.125482 34O 3px -0.316633 -0.250072 0.344182 0.386744 0.795309 0.133270 34O 3py -0.372325 0.150586 -0.533823 -0.240875 0.279979 -0.202209 34O 1dz2 0.004716 -0.001409 0.002376 0.001140 0.000815 0.001964 34O 1dxz 0.007200 0.000412 0.001764 -0.000886 0.006758 0.002870 34O 1dyz -0.006029 0.002266 -0.001199 0.005232 -0.010659 -0.001361 34O 1dx2y2 -0.001026 0.005897 0.003894 0.002172 0.000350 0.001971 34O 1dxy -0.002327 -0.003338 0.006311 0.006834 -0.004304 0.002676 34O 2dz2 0.065324 -0.023162 0.058764 0.013034 -0.066459 0.014883 34O 2dxz 0.202294 0.056368 -0.047793 -0.147723 0.184361 -0.001043 34O 2dyz -0.038991 -0.011933 0.030660 0.131842 -0.244666 -0.005866 34O 2dx2y2 0.006840 0.036054 0.110776 0.147062 -0.000821 0.016809 34O 2dxy -0.130250 -0.008060 0.239310 0.082832 -0.188331 -0.011087 34O 1f0 -0.003930 -0.001119 -0.006695 -0.001327 -0.005749 0.001203 34O 1f+1 -0.001728 0.009919 0.005387 -0.011180 -0.005778 0.003565 34O 1f-1 -0.007098 -0.003619 -0.007415 0.007784 -0.005582 -0.002429 34O 1f+2 -0.000420 -0.000131 0.008234 0.013179 -0.003940 0.001685 34O 1f-2 -0.007593 -0.002685 0.004313 -0.004269 0.001135 -0.000589 34O 1f+3 0.003961 0.005621 -0.004593 -0.002601 -0.010068 0.000611 34O 1f-3 0.000350 0.006754 -0.017297 0.004297 -0.005422 0.000754 35O 1s 0.003675 -0.002099 -0.000026 0.002471 0.001769 0.005139 35O 2s 0.012157 -0.004147 0.000023 0.006264 0.005519 0.015700 35O 3s -0.079083 -0.023877 -0.028483 0.018221 -0.012891 -0.061757 35O 4s 0.146771 0.356064 0.239614 -0.416873 0.046275 -0.025401 35O 5s -0.479510 0.439381 1.662301 0.204388 -2.207302 -0.201533 35O 1pz -0.102942 0.131160 -0.022680 -0.039477 -0.004569 -0.044503 35O 1px 0.033930 0.130439 -0.053551 -0.049968 0.033608 0.096557 35O 1py -0.001831 -0.174861 0.115872 0.124966 -0.057922 -0.013949 35O 2pz 0.085268 -0.190987 0.140581 0.078823 -0.070374 0.042386 35O 2px -0.034164 0.024927 0.359934 -0.098812 -0.248337 -0.218516 35O 2py -0.023827 0.318733 -0.025428 -0.245719 -0.038754 -0.002744 35O 3pz -0.017386 0.137164 -0.173057 -0.232319 0.435928 -0.003417 35O 3px 0.469931 0.317458 -0.033609 -0.397477 -0.624407 0.044026 35O 3py 0.071331 -0.081466 -0.084828 -0.118232 -0.006462 0.047385 35O 1dz2 0.003950 0.002974 0.005347 -0.000142 -0.001013 0.005031 35O 1dxz 0.002764 0.001031 0.005631 0.003994 -0.002103 0.002861 35O 1dyz 0.006873 0.003254 0.014002 0.004416 -0.002314 0.009232 35O 1dx2y2 -0.000280 -0.010466 -0.000462 -0.002797 -0.000973 -0.005088 35O 1dxy 0.002454 -0.001309 0.002786 -0.000175 -0.001305 0.001874 35O 2dz2 0.010889 -0.040742 0.062415 0.059476 -0.058717 0.054283 35O 2dxz -0.098906 0.073633 0.186721 0.078474 -0.093061 -0.012460 35O 2dyz -0.045613 -0.012932 0.188247 0.108437 -0.184767 0.061838 35O 2dx2y2 0.135687 0.040568 -0.018434 -0.115230 0.019959 -0.051002 35O 2dxy -0.023756 0.000432 0.068934 0.043259 -0.103528 0.013831 35O 1f0 0.009776 0.005624 -0.001204 -0.007896 0.004657 0.010790 35O 1f+1 -0.005236 -0.001814 -0.002951 -0.000591 0.005446 -0.005921 35O 1f-1 0.004956 0.000640 0.012115 0.010070 0.000525 0.002115 35O 1f+2 -0.006955 -0.005688 -0.008364 -0.001579 -0.002647 -0.004849 35O 1f-2 -0.003315 0.000751 0.008060 0.002038 -0.005339 -0.013153 35O 1f+3 -0.001861 -0.000902 -0.011625 -0.008963 -0.001422 -0.001248 35O 1f-3 0.002657 -0.001751 -0.005131 0.013029 0.011771 0.004835 438 439 440 441 442 443 2.72966 2.73070 2.76327 2.77426 2.78032 2.79984 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.002513 0.000894 0.004889 -0.004103 0.002949 -0.002604 0Cu 2s -0.002848 -0.000088 -0.001583 0.005106 -0.002188 0.000024 0Cu 3s 0.029546 0.011991 0.063781 -0.047494 0.036629 -0.035443 0Cu 4s 0.000026 -0.016411 -0.072986 -0.005495 -0.013264 0.041324 0Cu 5s -0.315324 -0.105071 0.742945 0.579089 -0.349140 -0.229967 0Cu 6s 0.214937 -0.186864 -0.213814 0.032819 0.047643 -0.187993 0Cu 1pz -0.009242 -0.033455 -0.020351 -0.008533 0.004739 -0.061021 0Cu 1px 0.015991 -0.022446 0.048391 -0.007643 0.008654 -0.026648 0Cu 1py 0.038710 0.046763 0.007724 0.003599 0.014568 0.024485 0Cu 2pz 0.039135 0.129005 0.079613 0.032705 -0.018805 0.235263 0Cu 2px -0.059468 0.086776 -0.190404 0.028675 -0.033089 0.103348 0Cu 2py -0.149399 -0.180231 -0.030703 -0.014407 -0.056627 -0.095660 0Cu 3pz -0.095299 -0.210286 -0.138433 -0.052740 0.035573 -0.376558 0Cu 3px 0.078803 -0.144769 0.343028 -0.039180 0.051393 -0.170638 0Cu 3py 0.247245 0.294142 0.057567 0.029096 0.097120 0.166795 0Cu 1dz2 0.012701 -0.035598 -0.002401 -0.014545 0.002452 -0.025702 0Cu 1dxz 0.007043 -0.002411 -0.013213 -0.016627 0.009323 0.044121 0Cu 1dyz 0.032518 0.014624 0.003402 -0.020638 -0.037538 0.008322 0Cu 1dx2y2 -0.002086 0.018010 0.023183 0.035583 -0.005091 0.014148 0Cu 1dxy 0.025641 -0.030513 -0.013155 -0.009892 -0.013995 -0.018356 0Cu 2dz2 0.012440 0.031587 0.017839 -0.005909 -0.023195 0.021194 0Cu 2dxz -0.008898 -0.001706 0.028103 0.008901 -0.000505 -0.050033 0Cu 2dyz 0.032435 -0.017853 0.001031 -0.018000 -0.035805 -0.017011 0Cu 2dx2y2 0.008304 -0.019111 -0.048541 -0.018856 -0.005062 -0.010650 0Cu 2dxy -0.007742 0.029716 -0.000878 0.001345 -0.018555 0.010803 0Cu 3dz2 -0.197692 0.019795 -0.079020 0.171171 0.173208 0.033793 0Cu 3dxz 0.032069 0.018839 -0.059823 0.063450 -0.054794 0.011068 0Cu 3dyz -0.495355 -0.014188 -0.023193 0.296546 0.552757 0.034943 0Cu 3dx2y2 -0.069569 -0.009704 0.115480 -0.123644 0.083297 -0.030964 0Cu 3dxy -0.151602 0.019025 0.079657 0.076823 0.250157 0.074643 0Cu 4pz 0.148294 0.251897 0.229076 0.222806 -0.113883 0.355159 0Cu 4px -0.056503 0.325795 -0.729926 0.053692 -0.035225 0.254031 0Cu 4py -0.598762 -0.558623 -0.087688 -0.130390 -0.239032 -0.353600 0Cu 4dz2 0.215779 0.257828 -0.038924 0.218972 0.028433 0.085528 0Cu 4dxz -0.033412 0.123600 0.025382 0.235011 0.049943 0.239891 0Cu 4dyz 0.648655 0.776691 -0.029092 -0.214447 -0.405255 0.349219 0Cu 4dx2y2 0.108323 -0.319354 0.073795 -0.214699 0.227127 -0.171232 0Cu 4dxy 0.883127 -0.237236 0.092450 -0.120980 0.237062 0.101777 0Cu 1f0 0.004410 -0.000337 0.003180 -0.000251 -0.001774 -0.001811 0Cu 1f+1 -0.001669 -0.000500 -0.002305 0.001041 0.002313 0.000961 0Cu 1f-1 -0.000939 -0.001338 -0.001217 -0.000074 -0.001003 0.000887 0Cu 1f+2 0.006374 0.001071 -0.003233 -0.001974 -0.001653 -0.002945 0Cu 1f-2 -0.002968 -0.001026 -0.001858 0.003258 0.005980 -0.000996 0Cu 1f+3 -0.002830 0.000539 -0.004561 -0.001272 -0.000621 0.002079 0Cu 1f-3 0.004185 0.000795 -0.003074 -0.001556 -0.002088 0.000611 1Cu 1s 0.003020 0.000718 -0.005114 -0.003807 0.002739 0.002920 1Cu 2s -0.002657 -0.001355 0.001871 0.005067 -0.002101 -0.000199 1Cu 3s 0.036751 0.007603 -0.066382 -0.043557 0.033915 0.039459 1Cu 4s -0.011723 0.011169 0.072230 -0.011447 -0.010813 -0.043649 1Cu 5s -0.329445 -0.077456 -0.703375 0.653611 -0.363375 0.191067 1Cu 6s 0.133618 0.287923 0.217991 0.008769 0.050116 0.202778 1Cu 1pz 0.036549 -0.018181 -0.018204 0.009926 -0.005357 -0.060407 1Cu 1px 0.002044 -0.025185 0.049073 0.002415 -0.007604 -0.025801 1Cu 1py -0.050596 0.021499 0.006725 -0.005344 -0.014350 0.027478 1Cu 2pz -0.143636 0.068221 0.071279 -0.038226 0.021264 0.232700 1Cu 2px -0.009935 0.096153 -0.193007 -0.008112 0.028939 0.099969 1Cu 2py 0.195302 -0.082828 -0.026828 0.021236 0.055763 -0.107364 1Cu 3pz 0.258521 -0.094085 -0.124167 0.062949 -0.040208 -0.370606 1Cu 3px 0.033824 -0.150064 0.347055 0.002280 -0.043754 -0.164089 1Cu 3py -0.322899 0.133980 0.050883 -0.041036 -0.095487 0.187563 1Cu 1dz2 -0.006521 0.037190 0.000483 -0.017137 0.000456 0.025549 1Cu 1dxz 0.012478 0.007911 0.012278 -0.020109 0.008622 -0.042598 1Cu 1dyz 0.037718 0.005624 -0.005467 -0.021472 -0.038192 -0.008320 1Cu 1dx2y2 0.008134 -0.015681 -0.020162 0.037839 -0.006312 -0.015598 1Cu 1dxy 0.011782 0.041784 0.012218 -0.012338 -0.014308 0.019678 1Cu 2dz2 0.028622 -0.019202 -0.017048 -0.003162 -0.022531 -0.021038 1Cu 2dxz -0.016604 -0.005678 -0.027476 0.013409 -0.000423 0.049146 1Cu 2dyz 0.020711 0.034240 -0.000914 -0.019094 -0.036595 0.016236 1Cu 2dx2y2 -0.002989 0.020812 0.046771 -0.023468 -0.003228 0.011091 1Cu 2dxy 0.004118 -0.030600 0.001261 0.001784 -0.018243 -0.012508 1Cu 3dz2 -0.173459 -0.129665 0.089901 0.172309 0.181417 -0.034113 1Cu 3dxz 0.035603 0.002070 0.063437 0.061018 -0.050974 -0.015877 1Cu 3dyz -0.460806 -0.270797 0.038951 0.309191 0.561175 -0.030719 1Cu 3dx2y2 -0.068008 -0.035101 -0.126617 -0.112987 0.080438 0.037838 1Cu 3dxy -0.129435 -0.105156 -0.074929 0.089410 0.249883 -0.074302 1Cu 4pz -0.361793 0.068889 0.188318 -0.240666 0.122641 0.340099 1Cu 4px -0.153534 0.281403 -0.743273 0.020705 0.016904 0.237234 1Cu 4py 0.739513 -0.175148 -0.063086 0.148475 0.233279 -0.417053 1Cu 4dz2 0.293828 -0.087197 0.067777 0.230098 0.033288 -0.087213 1Cu 4dxz 0.059720 -0.126054 -0.018409 0.243049 0.046384 -0.267699 1Cu 4dyz 0.992794 -0.257869 0.032559 -0.175200 -0.381347 -0.331962 1Cu 4dx2y2 -0.007040 0.359831 -0.085635 -0.216921 0.225317 0.200034 1Cu 4dxy 0.694155 0.709750 -0.079896 -0.107956 0.239378 -0.090123 1Cu 1f0 -0.003467 -0.002585 0.003095 -0.000065 0.001837 -0.001759 1Cu 1f+1 0.001825 0.000570 -0.002307 -0.000800 -0.002387 0.001037 1Cu 1f-1 0.000951 -0.000586 -0.001159 0.000264 0.000920 0.001433 1Cu 1f+2 -0.005869 -0.002526 -0.003224 0.002269 0.001598 -0.003274 1Cu 1f-2 0.003154 0.001039 -0.001987 -0.003057 -0.006006 -0.000815 1Cu 1f+3 0.001883 0.001891 -0.004388 0.001777 0.000539 0.002135 1Cu 1f-3 -0.004120 -0.001622 -0.003037 0.001871 0.002036 0.000656 2C 1s -0.013031 -0.002305 0.001067 -0.009526 -0.004944 -0.006999 2C 2s -0.044212 -0.006705 0.003860 -0.038109 -0.018012 -0.026493 2C 3s 0.078370 -0.000179 -0.046008 0.823718 0.297573 0.738442 2C 4s 0.510152 0.153510 0.194194 -3.316629 -0.923574 -3.318828 2C 5s -3.489679 -0.564683 -0.158842 1.272173 -0.650152 -1.064278 2C 1pz 0.039031 -0.005109 -0.015131 0.290690 0.146582 0.251353 2C 1px -0.035229 -0.002522 -0.015615 0.060803 0.042532 0.061628 2C 1py 0.034981 0.000497 -0.025594 0.163681 0.046338 0.173267 2C 2pz -1.586329 0.067622 0.328580 -3.045258 -1.176471 -2.529840 2C 2px 0.101777 -0.103650 0.188334 -0.739821 -0.182045 -0.684356 2C 2py -0.851908 -0.163296 0.124536 -1.389576 -0.829052 -1.368639 2C 3pz -0.711486 -0.112010 0.003079 0.180977 -0.169158 -0.369664 2C 3px -0.209436 -0.048477 -0.165180 0.113512 -0.069723 -0.022579 2C 3py -0.497744 -0.064443 -0.094648 0.025858 -0.081650 -0.195072 2C 1dz2 0.124037 -0.023565 -0.070301 0.127761 0.059742 0.064379 2C 1dxz 0.114695 0.055521 0.075602 -0.025754 0.006225 0.007762 2C 1dyz 0.205150 0.019433 -0.004275 0.153194 0.079870 0.076466 2C 1dx2y2 -0.102817 0.002481 0.017137 0.039719 -0.017944 0.040519 2C 1dxy 0.071613 -0.022258 0.002461 0.079212 0.031568 0.031780 2C 2dz2 -0.521626 -0.018019 0.089545 -0.615141 -0.321769 -0.506162 2C 2dxz -0.199557 -0.110221 -0.027237 -0.025424 -0.101543 -0.172964 2C 2dyz -0.551422 0.018247 0.182754 -1.207188 -0.475221 -0.897670 2C 2dx2y2 0.479773 0.063028 0.054682 0.021712 0.060799 0.105907 2C 2dxy -0.287720 0.047184 -0.101363 -0.337787 -0.176450 -0.205593 2C 1f0 -0.044574 -0.039052 -0.103430 0.066790 0.039159 0.053007 2C 1f+1 0.002843 0.022807 0.075425 -0.011171 0.053848 -0.001615 2C 1f-1 0.055521 0.003865 -0.018493 0.007856 -0.018621 -0.018265 2C 1f+2 -0.011234 0.011333 0.004899 0.037853 0.013212 0.062208 2C 1f-2 0.103572 0.015816 0.065260 -0.018688 0.002785 -0.028225 2C 1f+3 -0.035187 -0.011620 0.014332 0.005013 0.009118 0.015541 2C 1f-3 0.025181 0.007563 -0.005189 -0.034635 0.006670 -0.052091 3C 1s -0.004986 0.011983 -0.003162 -0.002888 0.007806 -0.004036 3C 2s -0.018646 0.041839 -0.011901 -0.011990 0.032108 -0.019419 3C 3s 0.108461 -0.086321 0.230223 0.300117 -0.773277 0.758701 3C 4s 0.079004 -0.575951 -0.937195 -1.429307 3.095994 -3.847351 3C 5s 0.147802 2.163626 -0.180979 0.904929 -1.185256 2.292181 3C 1pz 0.027967 -0.022032 0.064113 0.065682 -0.127926 0.151036 3C 1px -0.017760 -0.067306 0.024610 0.033674 -0.099690 0.085988 3C 1py -0.081267 0.052715 -0.076288 -0.061832 0.294794 -0.246482 3C 2pz -0.452782 0.778936 -0.311717 -0.322144 1.119481 -0.962637 3C 2px -0.501909 0.710732 -0.210755 -0.400957 0.803352 -0.648782 3C 2py 0.847869 -1.453598 1.014896 1.069442 -2.754573 2.779448 3C 3pz -0.004125 0.205904 0.037023 0.023663 0.001226 0.194783 3C 3px 0.120371 0.245366 -0.193998 0.045673 -0.003554 0.167906 3C 3py -0.049333 -0.349588 0.040500 -0.153312 0.203269 -0.384221 3C 1dz2 -0.005027 0.024130 -0.044322 -0.020134 0.090553 -0.114564 3C 1dxz 0.023032 -0.079713 -0.025129 -0.018114 0.019314 -0.061618 3C 1dyz -0.098505 0.201666 -0.012189 -0.035772 0.154370 -0.091753 3C 1dx2y2 -0.067794 0.155087 0.011025 -0.021982 0.038762 0.001172 3C 1dxy -0.095953 0.127953 -0.123289 -0.006669 0.066225 -0.021653 3C 2dz2 0.036738 -0.120089 0.195580 0.004193 -0.338708 0.303723 3C 2dxz 0.020602 0.283879 -0.155662 -0.024183 0.102811 -0.103735 3C 2dyz 0.451832 -0.565321 0.325682 0.349574 -1.041139 0.902829 3C 2dx2y2 0.286261 -0.399192 0.041510 0.180942 -0.287770 0.305781 3C 2dxy 0.183221 -0.549339 0.212604 0.213679 -0.541377 0.414661 3C 1f0 0.014642 0.028880 0.004281 -0.011195 0.017056 -0.042491 3C 1f+1 0.025743 -0.052449 -0.059923 -0.004830 0.043863 -0.097104 3C 1f-1 -0.019583 -0.010658 0.064700 -0.028357 -0.053157 0.070490 3C 1f+2 -0.018911 0.064309 0.052146 -0.017562 -0.018512 -0.000449 3C 1f-2 -0.017949 0.034161 -0.012158 0.034325 -0.010788 0.071363 3C 1f+3 0.033962 -0.045604 0.090957 -0.031508 -0.008984 -0.033886 3C 1f-3 -0.006839 -0.038791 0.070925 0.024768 0.038890 -0.035406 4C 1s -0.000421 -0.001000 0.000611 0.015155 0.005431 0.012064 4C 2s -0.010184 -0.004766 0.001640 0.056313 0.020975 0.045277 4C 3s 0.092598 0.167817 -0.055676 -1.344581 -0.736449 -1.124817 4C 4s 0.442353 -0.883737 0.213028 5.595760 3.166925 4.655541 4C 5s -0.313311 -0.431966 0.220241 -0.260686 1.588068 0.599916 4C 1pz 0.141398 0.004348 -0.015527 0.148096 0.012260 0.091106 4C 1px 0.035813 -0.023311 -0.085172 0.032901 -0.009113 0.013792 4C 1py 0.078820 0.021259 -0.045099 0.093892 -0.001098 0.088722 4C 2pz -1.260514 -0.200794 0.367965 -2.216607 -0.577869 -1.752281 4C 2px -0.184427 0.062278 0.315478 -0.318442 0.029190 -0.447487 4C 2py -0.706726 -0.161817 0.340444 -1.369116 -0.325026 -1.255544 4C 3pz -2.411885 -0.492632 -0.257596 0.943629 0.742920 -0.654866 4C 3px -0.554468 -0.323808 -0.160510 0.194773 0.231583 -0.286303 4C 3py -1.620140 -0.564909 -0.115402 1.107761 0.299499 -0.505821 4C 1dz2 0.112069 0.004055 0.020505 -0.073308 -0.081618 -0.070810 4C 1dxz 0.055212 0.044045 -0.003779 -0.077809 -0.056292 -0.017050 4C 1dyz 0.079686 0.010510 0.022141 0.115009 0.091678 0.021078 4C 1dx2y2 0.037014 0.066763 0.059330 -0.072981 -0.117666 -0.034175 4C 1dxy -0.031394 -0.066675 -0.152872 0.067378 -0.004863 0.004685 4C 2dz2 0.121001 0.059364 -0.140563 0.551419 0.219524 0.731193 4C 2dxz 0.344528 -0.013679 -0.002842 0.188310 -0.028750 0.169523 4C 2dyz 0.079068 -0.105170 -0.172058 0.926252 0.329900 0.894376 4C 2dx2y2 -0.477065 -0.151214 -0.024338 0.057318 0.336135 -0.131001 4C 2dxy 0.300090 0.006418 0.394130 0.242106 0.300048 0.104125 4C 1f0 -0.047336 -0.014619 -0.052753 0.004767 -0.059276 0.013384 4C 1f+1 0.020366 0.008138 0.027753 -0.024756 -0.094399 -0.036689 4C 1f-1 -0.167204 -0.000472 -0.011327 -0.082389 -0.056821 -0.021087 4C 1f+2 0.047085 0.027286 -0.013123 0.024096 0.074225 0.067937 4C 1f-2 -0.027048 0.029491 0.017353 -0.094165 0.018742 -0.007671 4C 1f+3 -0.007145 -0.004900 0.000151 0.060746 -0.066610 0.018360 4C 1f-3 -0.007142 0.032646 -0.037982 -0.081338 0.004699 -0.048169 5C 1s 0.002553 -0.002746 0.002698 0.003904 -0.015210 0.015665 5C 2s 0.008534 -0.001718 0.010152 0.014403 -0.056935 0.058109 5C 3s -0.504314 0.154962 -0.305213 -0.248941 1.372477 -0.779449 5C 4s 2.518141 -1.232923 1.356939 1.121065 -5.555060 2.662917 5C 5s 1.794994 -0.367635 -0.008915 -1.248385 -0.321902 -1.639344 5C 1pz 0.003842 -0.032466 0.057275 0.054466 -0.051345 0.122723 5C 1px 0.016667 -0.051169 -0.055024 0.059839 -0.046409 0.072331 5C 1py -0.009525 0.100067 -0.067082 -0.098882 0.099741 -0.201951 5C 2pz -0.099516 0.462351 -0.467340 -0.581782 1.037337 -1.630317 5C 2px -0.239246 0.628147 -0.054739 -0.477644 0.623353 -0.923445 5C 2py 0.217039 -1.022962 0.737036 1.070436 -1.795807 2.763453 5C 3pz 1.080745 0.402705 0.043844 0.168119 -1.076235 0.684314 5C 3px 0.458758 0.093013 -0.091724 0.159408 -0.648084 0.416278 5C 3py -1.551314 -0.671091 0.058128 0.236160 1.173373 -0.882053 5C 1dz2 0.006495 0.009518 0.115662 -0.090665 -0.109895 -0.009219 5C 1dxz 0.070643 0.024398 -0.128687 -0.036110 -0.075965 0.011432 5C 1dyz -0.072092 0.112611 -0.054280 0.033179 0.155352 -0.127325 5C 1dx2y2 -0.023828 0.086802 -0.035364 -0.007805 -0.083390 0.150710 5C 1dxy -0.026633 0.086016 -0.026092 0.009215 0.010978 0.005605 5C 2dz2 -0.224220 -0.109574 -0.285383 0.155888 0.445300 -0.011046 5C 2dxz -0.184449 -0.012401 0.393249 0.164215 0.025947 0.562932 5C 2dyz -0.291141 0.258940 -0.176730 -0.310235 0.783144 -0.595747 5C 2dx2y2 0.185149 0.313950 -0.067219 -0.330468 0.266899 -0.928858 5C 2dxy -0.044998 -0.080283 -0.159459 -0.192139 0.438637 -0.732013 5C 1f0 0.044890 -0.119276 0.010320 -0.034794 -0.004221 -0.026791 5C 1f+1 -0.004018 -0.027389 -0.076977 -0.052176 0.072196 -0.036578 5C 1f-1 -0.019478 0.001569 0.029443 -0.021147 0.034874 0.016289 5C 1f+2 0.064285 -0.096082 0.050739 0.073063 -0.079723 0.015403 5C 1f-2 0.069531 -0.069297 0.000799 -0.003212 -0.048652 -0.039377 5C 1f+3 -0.072653 0.074402 0.016962 0.004353 0.060017 0.084380 5C 1f-3 0.081520 -0.029342 0.016777 -0.084401 -0.019023 -0.131751 6C 1s 0.001347 0.003802 -0.002094 0.004082 -0.015285 -0.016101 6C 2s 0.008306 0.006698 -0.007901 0.015115 -0.057199 -0.059714 6C 3s -0.369017 -0.407965 0.249692 -0.269571 1.374459 0.822452 6C 4s 1.571492 2.401775 -1.097077 1.209839 -5.557071 -2.853915 6C 5s 1.267199 1.262359 -0.046252 -1.252082 -0.300090 1.629995 6C 1pz 0.016675 -0.026769 0.049670 -0.059898 0.052655 0.125195 6C 1px 0.006959 -0.055363 -0.063292 -0.051560 0.045763 0.076374 6C 1py -0.038618 0.088991 -0.053128 0.103516 -0.101630 -0.207271 6C 2pz -0.145677 0.433983 -0.380247 0.620958 -1.044736 -1.679636 6C 2px -0.093067 0.660472 0.018719 0.450579 -0.643334 -0.961609 6C 2py 0.300949 -0.972203 0.576985 -1.120020 1.813175 2.851088 6C 3pz -1.158976 -0.292777 0.010656 -0.169574 1.083014 0.654668 6C 3px -0.505366 -0.237066 -0.119791 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32O 1px 0.102530 0.090600 0.199089 -0.144155 0.033505 -0.056293 32O 1py 0.263605 0.430441 0.065739 -0.063353 0.167893 0.059054 32O 2pz 0.192506 0.136961 0.096849 -0.029029 0.076748 -0.048508 32O 2px -0.184762 -0.347493 -0.285609 0.118412 -0.143589 0.051247 32O 2py -0.260958 -0.410471 -0.118091 0.198815 -0.166254 -0.061824 32O 3pz 0.494828 0.089406 -0.034891 -0.074431 -0.037671 -0.131115 32O 3px 0.186948 -0.170510 0.067329 -0.092037 -0.080311 -0.228504 32O 3py 0.387774 0.835356 -0.010094 0.032220 0.311374 0.140197 32O 1dz2 -0.008538 -0.003713 -0.000444 -0.003306 -0.002554 0.002606 32O 1dxz 0.004937 -0.001627 -0.000671 -0.003592 -0.001702 -0.002786 32O 1dyz -0.003855 -0.003632 -0.000213 -0.000417 -0.001779 -0.001559 32O 1dx2y2 0.003291 -0.002180 0.000450 0.001017 -0.002000 -0.002987 32O 1dxy 0.000768 0.007633 -0.000477 0.000964 0.000705 0.002080 32O 2dz2 0.125923 0.125418 -0.025159 0.019628 0.035028 0.022032 32O 2dxz -0.021695 0.063453 -0.040868 0.049808 0.019707 0.015991 32O 2dyz 0.209130 0.030554 0.013346 -0.021091 -0.011042 -0.050553 32O 2dx2y2 0.029778 0.016027 0.018063 0.003007 0.005211 -0.029505 32O 2dxy 0.003111 -0.061068 -0.018309 -0.048192 -0.052444 -0.013665 32O 1f0 0.009442 0.020632 -0.003644 0.004880 0.005098 0.004775 32O 1f+1 -0.003883 -0.012840 0.002800 -0.002459 -0.003942 -0.004403 32O 1f-1 0.026881 0.031625 0.001983 0.003362 0.008710 0.002540 32O 1f+2 -0.007649 -0.012769 0.004083 -0.002052 -0.005233 -0.001467 32O 1f-2 -0.008784 0.014939 0.002865 0.005947 0.009988 0.004539 32O 1f+3 -0.000339 -0.003960 0.002667 0.001655 -0.002641 -0.002171 32O 1f-3 0.004056 -0.003223 0.002302 -0.004729 -0.005164 -0.000931 33O 1s 0.003384 -0.000763 -0.001012 0.003844 0.000797 -0.004312 33O 2s 0.012172 -0.001739 -0.004078 0.012177 0.001451 -0.014640 33O 3s -0.093020 -0.007297 0.044228 -0.058676 0.031297 0.075253 33O 4s 0.173237 0.188250 -0.228520 0.171311 -0.147624 -0.050962 33O 5s 1.584677 -0.230030 0.255486 -1.369206 -1.091072 0.336423 33O 1pz -0.051808 -0.022367 0.234087 -0.177962 -0.048838 0.039256 33O 1px -0.118218 -0.038113 0.130268 -0.084876 -0.026773 0.033146 33O 1py -0.041656 -0.020833 -0.085630 0.158590 -0.078775 -0.040852 33O 2pz 0.240612 0.064228 -0.376656 0.122512 -0.089302 0.020611 33O 2px 0.031703 -0.005274 -0.181884 0.224441 0.198443 -0.144982 33O 2py 0.054443 0.025335 0.165395 -0.292931 0.057554 0.080642 33O 3pz -0.217734 -0.058318 0.389475 0.016432 -0.006205 0.221435 33O 3px -0.865084 -0.027621 0.124900 0.183384 0.305629 -0.319739 33O 3py -0.544174 0.002909 0.104518 0.687200 0.021194 -0.022071 33O 1dz2 0.007694 0.003614 -0.001927 0.004315 -0.004819 0.002545 33O 1dxz 0.003353 0.002915 -0.003341 -0.003714 -0.002114 0.001223 33O 1dyz 0.002970 0.000152 0.005489 -0.003790 -0.001271 0.002432 33O 1dx2y2 0.000578 -0.000153 -0.005687 0.001317 -0.003239 0.003304 33O 1dxy 0.001580 0.001982 -0.005673 0.001175 -0.001119 0.002222 33O 2dz2 0.109723 0.025635 0.008432 -0.099997 -0.041640 0.008687 33O 2dxz 0.010410 0.036483 -0.120572 -0.027245 0.012610 0.032626 33O 2dyz 0.028420 -0.018966 0.073874 -0.097650 -0.122323 0.012900 33O 2dx2y2 0.074070 0.007468 -0.037577 0.004931 -0.020619 0.103072 33O 2dxy 0.101480 0.028503 -0.077876 -0.074015 0.006002 0.065289 33O 1f0 -0.001114 -0.001043 0.005206 0.010101 -0.005773 -0.008193 33O 1f+1 -0.001741 0.008451 -0.000157 0.011340 0.003661 -0.003311 33O 1f-1 0.002679 -0.001794 -0.001485 -0.008630 -0.011983 0.006424 33O 1f+2 0.006586 0.005392 -0.003021 -0.002712 -0.007402 0.006546 33O 1f-2 0.003965 -0.000600 -0.011503 -0.001352 0.009435 0.004432 33O 1f+3 0.002123 0.002514 -0.001620 0.001042 -0.011673 0.000208 33O 1f-3 0.001842 -0.003914 -0.006372 0.004482 0.014708 -0.007036 34O 1s 0.000403 0.004795 -0.000227 0.002814 -0.002453 0.000624 34O 2s 0.000440 0.016041 -0.000169 0.010128 -0.007558 0.002061 34O 3s 0.032316 -0.089432 -0.026620 -0.085703 0.023753 0.026511 34O 4s -0.224040 0.164931 0.249276 0.262839 -0.109229 -0.356005 34O 5s -0.831263 -0.359405 -0.035552 0.194090 1.917103 -0.483707 34O 1pz 0.050248 -0.107555 0.045105 0.129466 -0.171205 -0.143704 34O 1px 0.012351 0.082442 -0.018160 0.033643 -0.013911 0.102161 34O 1py 0.090725 0.042774 0.233230 0.124540 -0.235277 -0.197337 34O 2pz -0.104939 0.125067 -0.114483 -0.179359 0.314883 0.240026 34O 2px -0.237513 -0.141584 0.110108 0.058640 0.244053 -0.369690 34O 2py -0.076044 -0.029804 -0.387426 -0.207003 0.262420 0.351377 34O 3pz 0.271434 -0.079552 -0.161066 0.121522 -0.723132 -0.328887 34O 3px -0.571096 0.254401 0.020277 0.133096 0.300249 0.071492 34O 3py 0.086683 -0.061154 0.356518 0.275732 0.127516 -0.162500 34O 1dz2 -0.000590 0.000137 -0.005103 -0.005101 0.000539 0.007173 34O 1dxz -0.005211 0.003576 -0.006673 -0.003921 0.003606 0.003114 34O 1dyz 0.007755 -0.003349 0.000259 0.002622 -0.003867 -0.002784 34O 1dx2y2 0.003158 -0.005762 -0.001442 -0.002720 0.001678 -0.003151 34O 1dxy 0.004283 -0.002516 0.002702 -0.002664 0.004202 0.007005 34O 2dz2 0.030068 -0.009523 -0.031217 -0.023822 -0.061196 0.020957 34O 2dxz 0.007457 -0.046242 -0.109246 0.029458 0.024611 -0.069869 34O 2dyz 0.056955 0.026113 0.004733 -0.011554 -0.151899 -0.028021 34O 2dx2y2 -0.040664 -0.002106 -0.087624 0.020590 -0.049565 -0.077092 34O 2dxy 0.040788 0.035398 0.091547 0.020966 -0.092199 0.062462 34O 1f0 0.010469 0.003147 0.004344 -0.004268 -0.014055 -0.011990 34O 1f+1 0.006991 0.006462 0.002916 -0.014060 -0.009724 0.011558 34O 1f-1 0.002447 -0.002164 -0.001587 0.005167 -0.002119 -0.008476 34O 1f+2 0.002225 -0.003944 -0.016374 0.011277 -0.000632 -0.004184 34O 1f-2 0.010804 0.003917 0.001220 -0.002237 -0.001941 0.003139 34O 1f+3 0.002135 -0.006849 -0.005484 0.000767 -0.009458 -0.005352 34O 1f-3 -0.001308 -0.012333 0.005419 -0.003632 0.010841 -0.004247 35O 1s -0.000983 0.000490 0.000664 0.004808 0.000729 0.000632 35O 2s -0.003372 0.001090 0.002447 0.015785 0.001765 0.001372 35O 3s 0.029166 0.013581 -0.039710 -0.084399 0.022686 -0.008392 35O 4s -0.195797 -0.177125 0.302615 0.224847 -0.079271 -0.117634 35O 5s 1.524345 0.490312 0.060453 -1.676926 -1.585961 0.426712 35O 1pz 0.195195 -0.029270 -0.281288 -0.311268 -0.031594 0.138601 35O 1px 0.050648 -0.032060 -0.079664 -0.095788 0.031289 0.046275 35O 1py -0.093927 0.091369 0.067427 0.239860 -0.080569 -0.058651 35O 2pz -0.253727 0.056217 0.444468 0.394975 -0.009984 -0.189389 35O 2px -0.043784 0.010276 0.239518 0.004313 -0.252044 -0.031973 35O 2py 0.228975 -0.129520 -0.105788 -0.483177 -0.030867 0.133849 35O 3pz -0.037741 -0.265106 -0.305679 -0.036847 0.322061 -0.019635 35O 3px 0.561179 -0.226359 0.198214 -0.558907 -0.396266 0.146911 35O 3py 0.033590 0.072891 0.061881 0.482373 -0.050445 0.020310 35O 1dz2 -0.001624 0.002878 0.006753 0.001635 -0.004386 0.002513 35O 1dxz -0.004019 0.004359 -0.000145 0.007905 -0.001208 0.000523 35O 1dyz 0.002402 0.003123 0.000182 -0.002051 0.000473 0.002102 35O 1dx2y2 -0.007595 -0.002383 0.007525 0.006548 -0.005278 -0.001185 35O 1dxy 0.001828 -0.001889 -0.001320 -0.000931 -0.001905 0.001594 35O 2dz2 -0.004151 0.048742 0.069501 -0.069525 -0.058236 0.079302 35O 2dxz 0.036071 0.050114 -0.059085 -0.058175 -0.025586 -0.033250 35O 2dyz 0.162202 0.086182 -0.045106 -0.148647 -0.116117 0.047881 35O 2dx2y2 -0.116446 -0.107982 0.064091 -0.023703 -0.001482 0.017856 35O 2dxy 0.116150 0.053348 -0.069281 -0.025117 -0.096881 0.030270 35O 1f0 -0.000475 -0.000441 0.000075 0.002947 -0.002768 0.000116 35O 1f+1 -0.003964 -0.000248 -0.006826 0.013140 0.001210 -0.010170 35O 1f-1 -0.001412 0.006662 0.004069 -0.006026 0.000608 0.005552 35O 1f+2 -0.001188 0.001703 -0.001921 0.000332 -0.001822 0.004993 35O 1f-2 -0.004972 -0.001680 -0.000707 -0.004877 -0.002275 0.002212 35O 1f+3 0.010934 -0.004186 -0.017683 -0.005688 -0.013866 0.003537 35O 1f-3 -0.007563 0.000947 0.000721 0.007807 0.023944 -0.005605 444 445 446 447 448 449 2.80184 2.81323 2.84189 2.85006 2.85375 2.85677 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.003086 0.007431 -0.003718 -0.000272 0.005111 -0.001239 0Cu 2s -0.000381 -0.005938 0.003863 0.002172 0.000411 0.000217 0Cu 3s 0.041414 0.091556 -0.044371 -0.000099 0.070380 -0.016531 0Cu 4s -0.044701 -0.031555 0.002232 -0.023586 -0.083651 0.016038 0Cu 5s 0.220627 -1.051762 0.419359 0.008645 0.234284 -0.012161 0Cu 6s 0.091761 0.343838 0.029673 0.201528 0.399484 -0.093632 0Cu 1pz -0.033099 0.002806 -0.014757 0.073313 -0.022692 0.009622 0Cu 1px 0.006981 -0.019688 -0.011332 0.019335 -0.022086 0.017259 0Cu 1py -0.065479 -0.026048 -0.050191 -0.035063 -0.009697 -0.032953 0Cu 2pz 0.129298 -0.008973 0.061114 -0.287663 0.086282 -0.039762 0Cu 2px -0.026985 0.078553 0.043684 -0.077595 0.085105 -0.067834 0Cu 2py 0.252617 0.102555 0.197455 0.142450 0.040368 0.126646 0Cu 3pz -0.224405 -0.001306 -0.137284 0.516430 -0.126013 0.088134 0Cu 3px 0.042594 -0.152471 -0.070308 0.154275 -0.138098 0.121190 0Cu 3py -0.405624 -0.188113 -0.358353 -0.296048 -0.091865 -0.199509 0Cu 1dz2 -0.013809 0.006176 -0.033632 0.012955 -0.019208 0.002955 0Cu 1dxz 0.013211 0.041942 0.004957 -0.033721 0.033427 0.009413 0Cu 1dyz -0.005138 -0.005658 0.002951 -0.032689 -0.005669 -0.044622 0Cu 1dx2y2 -0.014416 -0.041459 0.011510 -0.015333 0.025403 -0.014086 0Cu 1dxy 0.053776 0.011277 0.030673 0.038031 0.006587 0.034342 0Cu 2dz2 0.017932 -0.006254 0.005378 -0.009036 0.019784 -0.010401 0Cu 2dxz -0.005559 -0.023035 -0.007304 0.026165 -0.031008 -0.013535 0Cu 2dyz 0.015530 -0.020642 -0.055106 0.034151 -0.002837 0.018454 0Cu 2dx2y2 0.011384 0.012580 -0.012641 0.017801 -0.033669 0.010393 0Cu 2dxy -0.056520 -0.029141 -0.041649 -0.031202 -0.006136 -0.045480 0Cu 3dz2 -0.003897 0.004467 0.206189 -0.028974 0.013028 0.034166 0Cu 3dxz -0.062968 -0.140460 0.000627 0.094280 -0.034696 0.028468 0Cu 3dyz -0.063027 0.187415 0.363345 0.044273 0.050148 0.184810 0Cu 3dx2y2 0.009388 0.202197 -0.006729 0.005989 0.030491 0.036585 0Cu 3dxy -0.017507 0.101871 0.040268 -0.068486 -0.022935 0.036550 0Cu 4pz 0.452466 -0.075855 0.344657 -1.599688 0.111172 -0.215322 0Cu 4px -0.034771 0.406846 0.024241 -0.472094 0.203694 -0.220005 0Cu 4py 0.424057 0.607819 1.053597 0.678879 0.188826 0.304040 0Cu 4dz2 0.070382 -0.262055 -0.149636 -0.200360 -0.231634 -0.323118 0Cu 4dxz -0.154294 -0.513729 -0.267177 0.113061 -0.005567 0.646722 0Cu 4dyz 0.233758 -0.135751 -0.149341 -0.284975 0.354038 -0.021389 0Cu 4dx2y2 0.154383 0.595997 -0.155524 0.345147 0.656446 0.052443 0Cu 4dxy 0.389905 0.191133 -0.467776 -0.427990 -0.487612 0.292110 0Cu 1f0 0.001618 -0.001376 -0.002020 -0.010092 -0.004918 0.000727 0Cu 1f+1 -0.000808 -0.000257 -0.001008 -0.000437 0.000830 0.001657 0Cu 1f-1 0.003368 -0.006634 -0.012287 -0.004839 -0.000389 0.006326 0Cu 1f+2 -0.000736 0.004104 0.003216 -0.010313 -0.005720 -0.004513 0Cu 1f-2 0.001225 0.000172 -0.001160 -0.009753 -0.004323 0.003887 0Cu 1f+3 -0.001434 -0.000394 -0.001641 0.007793 0.005022 0.000377 0Cu 1f-3 0.000703 -0.000883 -0.003719 -0.004218 -0.001388 -0.000222 1Cu 1s -0.002640 0.007483 -0.003816 0.000044 -0.005011 0.001288 1Cu 2s 0.000070 -0.005928 0.003958 0.002199 -0.000116 0.000209 1Cu 3s -0.035848 0.092285 -0.045536 0.004249 -0.068527 0.017920 1Cu 4s 0.042097 -0.032605 0.002507 -0.028624 0.078406 -0.022140 1Cu 5s -0.288079 -1.049538 0.424276 0.026290 -0.237695 0.032412 1Cu 6s -0.061413 0.341526 0.024627 0.226192 -0.369359 0.116851 1Cu 1pz -0.036226 0.002362 0.017150 -0.069399 -0.028175 0.000423 1Cu 1px 0.007733 0.020467 0.010992 -0.018407 -0.023398 0.014009 1Cu 1py -0.059973 0.029136 0.051273 0.043426 -0.003845 -0.026267 1Cu 2pz 0.141388 -0.011036 -0.070373 0.272983 0.107765 -0.003661 1Cu 2px -0.029949 -0.081575 -0.042347 0.074072 0.090437 -0.054833 1Cu 2py 0.230945 -0.114389 -0.201595 -0.174845 0.016949 0.099775 1Cu 3pz -0.244530 0.034198 0.152365 -0.496787 -0.164381 0.023212 1Cu 3px 0.048082 0.157534 0.067871 -0.149022 -0.149288 0.095751 1Cu 3py -0.366069 0.206307 0.364712 0.349472 -0.046066 -0.146101 1Cu 1dz2 0.013949 0.003293 -0.033391 0.009973 0.020701 -0.001627 1Cu 1dxz -0.011875 0.044719 0.006733 -0.028018 -0.036098 -0.013903 1Cu 1dyz 0.003486 -0.004401 0.002829 -0.035065 0.002254 0.039959 1Cu 1dx2y2 0.010744 -0.042033 0.012995 -0.016505 -0.025590 0.013091 1Cu 1dxy -0.051660 0.014648 0.033102 0.047334 -0.000779 -0.027252 1Cu 2dz2 -0.018023 -0.002904 0.004995 -0.005556 -0.019961 0.009174 1Cu 2dxz 0.005272 -0.025762 -0.009664 0.019942 0.032823 0.016681 1Cu 2dyz -0.015970 -0.020251 -0.054738 0.035557 0.008468 -0.014496 1Cu 2dx2y2 -0.009924 0.013366 -0.013739 0.018155 0.034632 -0.008730 1Cu 2dxy 0.053632 -0.032456 -0.043943 -0.040264 0.002048 0.039294 1Cu 3dz2 0.004288 0.003858 0.207126 -0.030418 -0.021579 -0.034876 1Cu 3dxz 0.056119 -0.143181 0.002853 0.094231 0.045258 -0.013838 1Cu 3dyz 0.079959 0.176364 0.361792 0.052222 -0.061282 -0.172656 1Cu 3dx2y2 0.006463 0.200497 -0.010087 0.012786 -0.034648 -0.038122 1Cu 3dxy 0.020013 0.100083 0.037593 -0.079327 0.006075 -0.047343 1Cu 4pz 0.507278 0.030435 -0.364358 1.582745 0.237189 -0.006131 1Cu 4px -0.046180 -0.417281 -0.019064 0.465193 0.240103 -0.142920 1Cu 4py 0.308254 -0.619236 -1.060131 -0.766376 0.069034 0.174877 1Cu 4dz2 -0.096956 -0.249233 -0.158548 -0.275273 0.223924 0.295717 1Cu 4dxz 0.118720 -0.508202 -0.253864 0.190960 0.015372 -0.625933 1Cu 4dyz -0.243455 -0.117202 -0.153680 -0.293439 -0.363021 -0.031331 1Cu 4dx2y2 -0.092803 0.578384 -0.158966 0.406854 -0.593636 -0.013047 1Cu 4dxy -0.399912 0.215356 -0.455094 -0.441381 0.466180 -0.357086 1Cu 1f0 0.002109 0.001329 0.001977 0.010158 -0.003933 0.002169 1Cu 1f+1 -0.000738 0.000268 0.001026 0.000144 0.000979 0.001748 1Cu 1f-1 0.004017 0.006261 0.012034 0.003481 0.000275 0.007138 1Cu 1f+2 -0.000622 -0.003892 -0.003046 0.011142 -0.004855 -0.003112 1Cu 1f-2 0.001608 -0.000246 0.001135 0.009379 -0.003060 0.005233 1Cu 1f+3 -0.001688 0.000404 0.001698 -0.008236 0.004277 -0.000698 1Cu 1f-3 0.000943 0.000790 0.003669 0.004204 -0.001047 0.000430 2C 1s -0.003996 0.004482 -0.008400 0.004032 -0.003076 -0.006609 2C 2s -0.019526 0.015431 -0.030899 0.011387 -0.010979 -0.021143 2C 3s 0.786363 -0.258550 0.847649 -0.010386 0.312380 0.369936 2C 4s -3.994571 1.107628 -3.821029 -0.223375 -1.668003 -1.487410 2C 5s 2.193059 0.473063 -0.092930 1.432474 0.165776 -2.800621 2C 1pz 0.259875 -0.092398 0.287622 -0.011755 0.127513 0.122183 2C 1px 0.043486 -0.044273 0.021493 0.036016 0.026771 0.047909 2C 1py 0.168326 -0.055146 0.189447 -0.004825 0.075684 0.083962 2C 2pz -2.824947 1.047028 -2.884943 0.205258 -1.342084 -1.313800 2C 2px -0.706800 0.180693 -0.632592 -0.137845 -0.391615 -0.448736 2C 2py -1.131337 0.866360 -1.864874 0.092401 -0.847875 -1.071998 2C 3pz 0.370951 0.127090 -0.137976 0.346219 0.054900 -0.713379 2C 3px 0.045444 -0.004087 -0.117227 -0.105150 -0.073818 -0.162252 2C 3py 0.204510 -0.127504 0.025196 0.093662 0.194964 -0.364932 2C 1dz2 0.052614 -0.067927 -0.001222 -0.063731 0.017939 0.051051 2C 1dxz 0.004177 0.035338 0.117732 0.053803 0.001093 0.008164 2C 1dyz 0.079085 -0.014714 0.067554 0.021321 0.009106 0.036789 2C 1dx2y2 0.109284 0.022338 0.048374 0.037079 0.031067 -0.019676 2C 1dxy 0.085630 -0.000506 0.000222 0.003683 0.008371 -0.016174 2C 2dz2 -0.503520 0.327195 -0.711734 0.182435 -0.344810 -0.355618 2C 2dxz -0.064124 0.189606 -0.338471 -0.093858 -0.205859 -0.294686 2C 2dyz -0.936321 0.342073 -0.950491 0.034023 -0.402524 -0.484290 2C 2dx2y2 0.039011 -0.109121 0.268549 -0.053291 0.075215 0.141215 2C 2dxy -0.383971 -0.007582 -0.093194 -0.162437 -0.026526 0.047061 2C 1f0 0.033983 -0.061611 -0.041508 -0.073123 0.037675 -0.019744 2C 1f+1 0.030874 0.017518 0.016214 0.092533 0.030582 -0.040688 2C 1f-1 -0.001764 0.032125 -0.059634 -0.028340 -0.034075 -0.037692 2C 1f+2 0.105631 -0.037567 0.064792 0.013235 0.089224 0.005296 2C 1f-2 0.023765 0.013942 -0.042759 0.103285 0.007293 -0.001386 2C 1f+3 0.034996 0.011448 -0.009795 0.060782 0.012321 0.013541 2C 1f-3 -0.104978 0.001084 -0.037695 -0.029683 -0.042898 0.008819 3C 1s 0.006982 0.009438 0.002716 -0.004819 -0.007212 0.002182 3C 2s 0.026382 0.034374 0.009493 -0.016075 -0.023205 0.008743 3C 3s -0.741998 -0.743113 -0.233077 0.285089 0.421426 -0.342948 3C 4s 3.350311 3.144247 0.967161 -1.199227 -1.715747 1.891417 3C 5s 1.132167 0.429939 0.386847 -0.401542 -2.946353 -0.250813 3C 1pz -0.153439 -0.140071 -0.068343 0.036516 0.088788 -0.073196 3C 1px -0.091778 -0.084541 -0.006734 0.089108 0.037335 -0.054101 3C 1py 0.256486 0.265317 0.060428 -0.066395 -0.149698 0.137835 3C 2pz 1.253313 1.790307 0.596416 -0.569360 -1.025738 0.727256 3C 2px 0.878098 1.054688 0.297315 -0.307152 -0.525507 0.643882 3C 2py -2.569211 -2.608906 -0.702505 1.006210 1.569032 -1.415659 3C 3pz 0.207156 -0.054076 0.189758 -0.136610 -0.318983 -0.207456 3C 3px 0.044684 -0.033067 -0.039458 0.035940 -0.295366 -0.034561 3C 3py -0.388200 -0.194662 -0.136418 0.134483 0.742094 0.038086 3C 1dz2 0.051671 0.024764 -0.031461 -0.032637 -0.023656 0.025285 3C 1dxz 0.011688 -0.040358 -0.053725 0.037548 0.029568 0.022533 3C 1dyz 0.074255 0.080783 0.004072 -0.065371 -0.031274 0.019484 3C 1dx2y2 0.040358 0.090767 0.057337 -0.054556 -0.043600 0.016045 3C 1dxy 0.030313 0.002835 -0.026146 0.151368 -0.022913 -0.009045 3C 2dz2 -0.195504 -0.156975 0.097049 0.118559 0.138053 -0.089366 3C 2dxz 0.187353 0.322154 0.154405 -0.222347 -0.276086 0.091094 3C 2dyz -0.811729 -0.766601 -0.190567 0.260808 0.417756 -0.326235 3C 2dx2y2 -0.474358 -0.786492 -0.375482 0.202186 0.458251 -0.382112 3C 2dxy -0.452039 -0.510619 -0.075003 0.203730 0.272434 -0.301911 3C 1f0 -0.001172 -0.037793 -0.024640 -0.018532 0.023032 0.000282 3C 1f+1 0.056366 -0.005494 -0.052003 0.028872 -0.007022 0.050367 3C 1f-1 -0.033156 -0.006214 0.137181 0.010916 -0.007141 -0.067722 3C 1f+2 -0.011738 -0.011503 0.030006 0.019461 0.027055 -0.020017 3C 1f-2 -0.059668 -0.061551 -0.020312 0.001323 0.013619 -0.055857 3C 1f+3 0.037450 0.066416 0.072248 -0.076880 -0.012226 0.028692 3C 1f-3 0.041534 0.039923 -0.003568 0.001213 0.045312 0.035823 4C 1s 0.016354 -0.007103 0.009652 0.001347 0.004691 0.005304 4C 2s 0.060557 -0.025145 0.040755 0.005400 0.019342 0.020014 4C 3s -0.853595 0.438035 -1.202438 -0.026264 -0.163237 -0.796882 4C 4s 3.016452 -1.777506 5.333644 -0.019290 0.473613 4.044784 4C 5s -1.532241 0.289842 1.075468 -0.256847 -0.438546 2.152059 4C 1pz 0.209000 -0.049844 0.141626 0.035317 0.083653 0.014313 4C 1px 0.027317 0.008227 0.049580 -0.061810 0.029696 0.013297 4C 1py 0.135131 -0.030229 0.117067 -0.014687 0.120037 0.018304 4C 2pz -2.770431 1.023445 -2.268718 0.007429 -1.609796 -0.558584 4C 2px -0.623160 0.001509 -0.715855 0.037223 -0.348389 -0.142408 4C 2py -1.830838 0.624877 -1.611680 0.049323 -1.267900 -0.376752 4C 3pz 0.908865 -0.077186 0.856125 1.021615 0.750537 -1.382284 4C 3px -0.028610 -0.172430 0.241707 -0.250349 0.381333 -0.125803 4C 3py 0.691466 0.529025 0.145889 0.652363 -0.256197 -1.068694 4C 1dz2 -0.097626 0.062864 -0.016396 -0.019748 -0.055904 0.042076 4C 1dxz -0.112767 0.072731 0.024554 -0.038554 -0.091614 -0.008854 4C 1dyz 0.129985 -0.009491 -0.071450 0.096539 0.023466 -0.122476 4C 1dx2y2 0.051358 0.006947 0.089805 0.021129 0.052381 -0.002240 4C 1dxy 0.014251 -0.055659 -0.068141 -0.092532 0.026645 0.022553 4C 2dz2 0.837521 -0.354155 0.717848 0.027970 0.564772 0.315874 4C 2dxz 0.545808 -0.238004 0.244905 0.006595 0.403715 -0.041211 4C 2dyz 0.851640 -0.350562 1.108930 -0.067224 0.442752 0.666437 4C 2dx2y2 -0.672240 0.082467 -0.293163 0.005449 -0.467233 0.052814 4C 2dxy 0.092964 0.076059 0.344832 0.046749 -0.135594 -0.029637 4C 1f0 0.073065 -0.057399 0.005651 -0.116061 0.068718 -0.023100 4C 1f+1 0.127350 0.048895 -0.024734 0.111955 0.007164 -0.057913 4C 1f-1 0.033284 0.015066 -0.024648 0.041706 0.061364 -0.050882 4C 1f+2 -0.042280 -0.029755 0.123695 -0.001754 0.045634 0.085762 4C 1f-2 -0.003633 -0.037394 0.093671 -0.002058 0.144909 -0.018392 4C 1f+3 0.031795 0.101654 -0.000061 -0.056324 -0.132725 -0.042448 4C 1f-3 -0.025958 -0.079074 -0.021223 -0.040208 0.142522 -0.002549 5C 1s -0.012037 -0.012261 0.000083 0.001404 0.005947 -0.005213 5C 2s -0.045353 -0.046915 -0.001854 0.006765 0.022617 -0.021426 5C 3s 1.158345 1.187040 0.378705 -0.233153 -0.858488 0.186816 5C 4s -4.881280 -5.115775 -1.946430 1.092709 4.287758 -0.540401 5C 5s -0.741678 -0.524022 -1.321247 -0.321304 2.159487 0.487255 5C 1pz -0.079229 -0.060623 -0.008495 0.067852 0.021795 -0.099233 5C 1px -0.052361 -0.088442 -0.045993 -0.023415 0.020028 -0.094485 5C 1py 0.087331 0.117963 0.025118 -0.079709 -0.019446 0.089299 5C 2pz 1.066517 1.251015 0.216730 -0.720719 -0.454453 1.154879 5C 2px 0.802481 0.865956 0.186529 0.038878 -0.198206 0.801877 5C 2py -1.737032 -2.161193 -0.434504 1.050925 0.712766 -1.689051 5C 3pz 0.380587 0.316700 -0.233066 -0.243956 -1.091843 0.365077 5C 3px 0.479386 -0.297224 -0.306877 -0.227933 -0.536597 -0.230919 5C 3py -0.616405 0.583945 -0.033763 0.396097 1.430291 0.747230 5C 1dz2 -0.038881 0.020264 0.152463 -0.070370 -0.006348 0.033206 5C 1dxz -0.049119 -0.024493 -0.000653 0.028725 -0.060619 0.010274 5C 1dyz 0.001780 -0.015257 -0.180092 0.062853 0.092342 0.049633 5C 1dx2y2 -0.062001 -0.073479 0.120477 0.008677 -0.025160 -0.103902 5C 1dxy 0.002392 -0.032569 -0.005066 0.061596 0.020247 -0.035239 5C 2dz2 0.295162 0.268923 -0.010625 0.076867 -0.265579 -0.136041 5C 2dxz -0.177472 -0.150294 -0.063793 0.048323 0.237896 -0.296001 5C 2dyz 0.827764 0.849163 0.453281 -0.333591 -0.592357 0.342294 5C 2dx2y2 0.608505 0.605526 -0.044061 -0.304324 -0.153272 0.831744 5C 2dxy 0.493360 0.509965 0.103127 -0.244091 -0.352339 0.354919 5C 1f0 0.014676 -0.029428 0.075220 0.034359 0.043138 -0.035437 5C 1f+1 0.034555 -0.079781 0.014476 -0.025476 -0.005273 -0.139601 5C 1f-1 -0.031540 -0.089976 0.017741 -0.016538 0.047090 -0.125644 5C 1f+2 -0.008570 0.037017 -0.059037 -0.068110 0.014133 0.156185 5C 1f-2 -0.062247 -0.081658 -0.039688 0.049244 0.066595 -0.015502 5C 1f+3 0.047510 0.090489 0.118270 -0.047136 -0.054502 -0.077040 5C 1f-3 -0.028621 -0.054345 0.003727 -0.048870 0.072997 -0.014194 6C 1s 0.011292 -0.012263 0.000207 0.001048 -0.005674 0.005331 6C 2s 0.042573 -0.046971 -0.001442 0.005067 -0.021247 0.022018 6C 3s -1.087077 1.221156 0.375133 -0.283755 0.799972 -0.217722 6C 4s 4.574128 -5.293474 -1.943495 1.403456 -4.010247 0.693114 6C 5s 0.696124 -0.660103 -1.353499 -0.009780 -2.106535 -0.520383 6C 1pz -0.078598 0.060400 0.010123 -0.049259 0.013097 -0.107071 6C 1px -0.043237 0.087606 0.045739 0.032516 0.022443 -0.089154 6C 1py 0.083303 -0.113846 -0.023505 0.061176 -0.010258 0.097001 6C 2pz 1.013935 -1.244136 -0.219850 0.539048 -0.363623 1.233639 6C 2px 0.741907 -0.866700 -0.187762 -0.138469 -0.184778 0.790040 6C 2py -1.636550 2.140149 0.426961 -0.789591 0.578850 -1.798525 6C 3pz 0.371829 -0.379198 0.213205 0.304638 -1.091748 0.410265 6C 3px 0.514419 0.248029 0.294865 0.312872 -0.513552 -0.176133 6C 3py -0.660732 -0.496559 0.041598 -0.650188 1.447647 0.668429 6C 1dz2 0.043207 0.015491 0.150598 -0.065355 0.001487 -0.040670 6C 1dxz 0.045105 -0.026254 -0.000504 0.032340 0.058781 -0.006514 6C 1dyz -0.003338 -0.019664 -0.180898 0.080433 -0.081864 -0.040491 6C 1dx2y2 0.058756 -0.071534 0.118385 -0.013454 0.024875 0.104845 6C 1dxy -0.003428 -0.033083 -0.004398 0.058974 -0.015138 0.045821 6C 2dz2 -0.281534 0.292615 -0.004351 0.041598 0.257725 0.145048 6C 2dxz 0.178831 -0.144571 -0.068596 -0.016920 -0.226153 0.290620 6C 2dyz -0.781401 0.867323 0.450200 -0.340403 0.528441 -0.384228 6C 2dx2y2 -0.584202 0.593895 -0.045924 -0.180628 0.120935 -0.861339 6C 2dxy -0.468612 0.517422 0.107011 -0.193150 0.320661 -0.383117 6C 1f0 0.014706 0.031771 -0.073432 -0.029971 0.038311 -0.043146 6C 1f+1 0.042187 0.077747 -0.012310 0.045248 0.000654 -0.133974 6C 1f-1 -0.027094 0.093559 -0.013637 0.031214 0.045028 -0.123973 6C 1f+2 -0.008377 -0.037370 0.057535 0.043470 0.021624 0.165248 6C 1f-2 -0.057275 0.085498 0.041102 -0.058054 0.057977 -0.021917 6C 1f+3 0.040501 -0.097237 -0.117741 0.066145 -0.050306 -0.069850 6C 1f-3 -0.023681 0.061750 -0.002228 0.040540 0.073220 -0.010131 7C 1s -0.016719 -0.005391 0.010408 0.003558 -0.004740 -0.004715 7C 2s -0.061796 -0.018708 0.043607 0.013960 -0.019490 -0.017617 7C 3s 0.878313 0.327932 -1.251604 -0.211783 0.175922 0.744480 7C 4s -3.127286 -1.359774 5.524867 0.809984 -0.527283 -3.818699 7C 5s 1.543723 0.207264 1.058521 -0.079067 0.396040 -2.142174 7C 1pz 0.213469 0.028162 -0.151360 -0.066146 0.079756 -0.000007 7C 1px 0.025288 -0.010325 -0.047698 0.054919 0.031864 0.019429 7C 1py 0.136802 0.016251 -0.122210 -0.008822 0.120604 0.014434 7C 2pz -2.842830 -0.719339 2.398769 0.462988 -1.606671 -0.438358 7C 2px -0.611622 0.061112 0.726467 0.049501 -0.348029 -0.123158 7C 2py -1.868270 -0.424862 1.690846 0.264709 -1.270375 -0.306591 7C 3pz 0.872972 0.045234 -0.847793 -0.927810 0.709026 -1.530778 7C 3px -0.031444 0.197156 -0.245464 0.225442 0.396603 -0.094911 7C 3py 0.638836 -0.556060 -0.146413 -0.514696 -0.275319 -1.153660 7C 1dz2 0.095707 0.051804 -0.012268 -0.011896 0.045171 -0.044471 7C 1dxz 0.117430 0.067847 0.015103 -0.043810 0.088521 0.006192 7C 1dyz -0.125412 -0.000081 -0.075686 0.080539 -0.009113 0.131849 7C 1dx2y2 -0.050786 0.014028 0.089180 0.039932 -0.050899 0.009747 7C 1dxy -0.019667 -0.056587 -0.060814 -0.084428 -0.037818 -0.038096 7C 2dz2 -0.854840 -0.256176 0.751763 0.176071 -0.553636 -0.273986 7C 2dxz -0.566414 -0.181697 0.283623 0.100731 -0.394646 0.060236 7C 2dyz -0.874621 -0.248062 1.167594 0.132058 -0.462564 -0.627417 7C 2dx2y2 0.683314 0.013171 -0.310992 -0.098434 0.458652 -0.077647 7C 2dxy -0.093142 0.096155 0.328899 0.056555 0.150093 0.050734 7C 1f0 0.076649 0.053906 -0.007218 0.117664 0.080150 -0.005518 7C 1f+1 0.120678 -0.055906 0.023115 -0.104496 -0.003675 -0.070385 7C 1f-1 0.028791 -0.017848 0.024195 -0.043761 0.056706 -0.054990 7C 1f+2 -0.042539 0.031898 -0.120494 -0.003977 0.044802 0.083322 7C 1f-2 -0.000975 0.038177 -0.094297 -0.012396 0.145268 -0.018941 7C 1f+3 0.029505 -0.105353 0.000912 0.074051 -0.127312 -0.034124 7C 1f-3 -0.020778 0.080783 0.020882 0.025137 0.142362 0.002368 8C 1s -0.006465 0.009737 0.002821 -0.004982 0.006527 -0.002970 8C 2s -0.024474 0.035238 0.009733 -0.016282 0.020911 -0.011242 8C 3s 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-0.001719 -0.000271 32O 1f-1 -0.007883 -0.000404 -0.005758 -0.006118 0.004539 -0.002742 32O 1f+2 0.004216 -0.002741 0.000450 0.000119 0.003032 0.002041 32O 1f-2 0.002578 0.000865 -0.001809 0.006140 0.002583 -0.004180 32O 1f+3 0.000240 -0.004248 0.001973 -0.001471 0.001892 -0.001628 32O 1f-3 -0.003981 0.002910 0.003660 0.001895 -0.000285 0.001117 33O 1s -0.000727 -0.002956 -0.000295 0.003486 0.002058 0.006500 33O 2s -0.003326 -0.009695 0.000353 0.011717 0.007211 0.022299 33O 3s 0.078827 0.065228 -0.021878 -0.090127 -0.019231 -0.179723 33O 4s -0.557218 -0.111936 0.455305 0.259417 -0.193047 0.369298 33O 5s -0.274158 -0.128301 -2.048338 -0.264770 -0.687982 0.694079 33O 1pz 0.249823 -0.180673 -0.041744 -0.323203 -0.154986 -0.101477 33O 1px 0.023439 -0.133528 0.031365 -0.194261 -0.221659 -0.115794 33O 1py -0.112642 0.250276 -0.180346 0.178122 0.404912 0.199126 33O 2pz -0.553964 0.253260 -0.001756 0.541173 0.079814 0.301243 33O 2px 0.166720 0.219105 -0.012433 0.248811 0.477579 0.023553 33O 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0.005975 0.011722 0.001082 -0.007730 0.015319 -0.007816 33O 1f-1 0.003782 0.003612 0.001784 -0.004230 -0.000931 -0.005359 33O 1f+2 -0.009574 -0.000032 -0.012799 0.000066 -0.001082 0.010945 33O 1f-2 0.008011 0.002014 -0.002917 -0.000069 0.004479 0.002779 33O 1f+3 -0.005785 0.007212 -0.001540 -0.002440 0.004831 0.003785 33O 1f-3 -0.009558 -0.003635 0.012333 0.011891 -0.011068 0.007442 34O 1s 0.000721 -0.003540 0.003638 -0.001647 0.002809 0.003738 34O 2s 0.002702 -0.012141 0.012522 -0.004144 0.008980 0.014185 34O 3s -0.008449 0.078434 -0.103190 0.008118 -0.075874 -0.161031 34O 4s 0.074099 -0.335039 0.180668 0.274927 0.130974 0.712225 34O 5s -0.411686 1.395214 0.472644 -1.274387 0.845158 0.313592 34O 1pz 0.045599 0.179577 -0.073204 0.025237 0.174488 -0.360207 34O 1px -0.010697 0.031329 -0.029900 -0.000401 0.035730 -0.108270 34O 1py 0.121076 -0.085043 -0.193240 0.106659 0.093535 -0.147073 34O 2pz -0.088113 -0.266334 0.063411 -0.094883 -0.291690 0.517035 34O 2px -0.066879 0.018459 0.123463 -0.045852 0.108321 0.467771 34O 2py -0.163161 0.106773 0.282706 -0.120619 -0.179898 0.130412 34O 3pz 0.057519 0.340052 0.042960 0.293639 0.132126 -0.610382 34O 3px -0.196153 0.451060 0.437750 -0.102585 0.872348 0.137618 34O 3py 0.032048 0.113074 -0.514224 -0.343971 -0.041806 -0.434500 34O 1dz2 0.001159 -0.004527 0.000354 -0.004626 -0.001524 0.002034 34O 1dxz -0.000362 -0.002689 0.000451 0.005728 -0.001804 0.005485 34O 1dyz 0.000841 -0.001190 -0.003103 0.000558 -0.001014 0.000403 34O 1dx2y2 0.001756 -0.006389 0.005288 -0.004204 -0.000216 0.004442 34O 1dxy -0.000084 -0.000067 -0.002773 -0.007190 -0.003282 0.001993 34O 2dz2 0.062492 -0.078172 -0.029928 0.039527 -0.044954 -0.006689 34O 2dxz 0.032724 0.081832 -0.075357 -0.069936 -0.031688 -0.123980 34O 2dyz 0.041984 -0.111163 -0.012600 0.121295 -0.028909 0.104188 34O 2dx2y2 0.012503 -0.027843 0.042413 0.039580 0.101217 0.028763 34O 2dxy -0.033722 -0.069296 -0.103928 0.121632 0.015220 -0.036340 34O 1f0 0.008928 -0.012599 0.001343 -0.005099 0.005093 0.015334 34O 1f+1 0.003027 -0.015586 -0.003171 0.002141 -0.004786 0.001412 34O 1f-1 -0.001023 0.003237 0.005746 -0.003131 0.001556 0.003037 34O 1f+2 0.001725 -0.002666 -0.011856 -0.008055 -0.003461 -0.002967 34O 1f-2 -0.003047 0.003810 0.001530 -0.008652 0.000922 -0.005336 34O 1f+3 0.007259 -0.003966 0.003603 0.012687 -0.005928 -0.002792 34O 1f-3 -0.005759 -0.010662 0.009380 -0.003690 0.002400 0.020972 35O 1s 0.000246 -0.003821 0.000454 0.001280 -0.005242 0.006259 35O 2s 0.000036 -0.013543 0.001647 0.005623 -0.018874 0.019406 35O 3s 0.044562 0.105147 -0.004550 -0.059779 0.176123 -0.117094 35O 4s -0.357149 -0.341863 0.114225 0.215910 -0.578818 -0.039790 35O 5s -0.602048 0.719204 -0.604498 -0.387350 -0.487429 1.172044 35O 1pz 0.044917 0.022156 0.109604 0.299918 -0.182117 0.081599 35O 1px 0.145116 -0.064246 0.056057 0.069307 -0.092149 -0.053039 35O 1py -0.075809 0.135325 -0.230847 -0.166954 0.341317 0.109396 35O 2pz -0.096373 -0.024355 -0.152636 -0.473127 0.209469 -0.106034 35O 2px -0.429057 0.067076 -0.146604 -0.082635 -0.098401 0.144272 35O 2py 0.011525 -0.173993 0.378077 0.227857 -0.626958 -0.102302 35O 3pz -0.059018 -0.255182 0.313944 0.818082 -0.373667 0.069329 35O 3px 0.001957 -0.033091 -0.052153 0.040199 -0.543887 0.678439 35O 3py -0.360575 0.340190 -0.415164 0.291579 0.477103 0.513408 35O 1dz2 0.001181 0.006003 -0.004861 -0.000045 0.004038 -0.000604 35O 1dxz -0.006846 -0.001942 -0.003199 -0.000368 0.002523 0.000969 35O 1dyz 0.001134 -0.003739 -0.006436 -0.002877 0.000242 0.003135 35O 1dx2y2 -0.003955 0.001217 -0.001674 0.001001 0.006040 0.000634 35O 1dxy -0.003108 -0.005437 -0.002422 0.001702 -0.002822 0.002569 35O 2dz2 0.112921 0.037089 -0.055116 -0.034611 0.028002 -0.036875 35O 2dxz -0.084386 0.008722 0.080360 0.114130 -0.078309 -0.003058 35O 2dyz 0.002779 0.044643 -0.075175 -0.045565 0.026412 0.096858 35O 2dx2y2 0.020223 -0.092077 -0.000201 0.103346 -0.101112 -0.006474 35O 2dxy -0.115916 0.066832 -0.051614 -0.014237 0.035535 0.110551 35O 1f0 0.004413 0.011881 -0.002922 0.009176 0.015894 0.003302 35O 1f+1 -0.014521 0.003279 0.013888 0.010606 0.003088 -0.001245 35O 1f-1 0.009466 -0.003357 -0.017023 0.005675 0.008865 -0.002616 35O 1f+2 -0.002100 0.000918 0.002807 0.005302 0.000232 -0.001782 35O 1f-2 -0.008046 -0.011164 0.001201 0.004106 -0.014934 -0.002281 35O 1f+3 0.002619 0.007970 0.006683 0.000359 0.010810 0.002862 35O 1f-3 0.010515 -0.009549 0.002492 -0.005719 -0.001359 -0.008575 450 451 452 453 454 455 2.86568 2.87893 2.88313 2.90953 2.91498 2.96798 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.001588 -0.000602 -0.002825 0.003052 0.002081 -0.005849 0Cu 2s 0.001572 0.000050 0.002004 0.003126 0.002634 -0.004485 0Cu 3s 0.024304 -0.008145 -0.035598 0.046942 0.032801 -0.087762 0Cu 4s -0.042653 0.007355 -0.006623 -0.078752 -0.062451 0.116738 0Cu 5s -0.198081 -0.035270 0.433967 0.615821 0.484594 -0.358394 0Cu 6s 0.255425 -0.022215 0.050973 -0.392172 -0.279452 -0.019496 0Cu 1pz -0.032617 0.001927 -0.022563 -0.019945 -0.024157 -0.010947 0Cu 1px -0.025853 0.000996 0.059246 0.046647 0.033585 0.055056 0Cu 1py -0.037482 -0.004614 0.015881 -0.002940 -0.013282 0.019957 0Cu 2pz 0.131611 -0.009057 0.089433 0.078929 0.096470 0.041831 0Cu 2px 0.101819 -0.004355 -0.234597 -0.182834 -0.131471 -0.215594 0Cu 2py 0.147369 0.017749 -0.062794 0.012136 0.052646 -0.078842 0Cu 3pz -0.266589 0.031296 -0.164256 -0.144828 -0.185257 -0.059608 0Cu 3px -0.184046 0.011991 0.427946 0.321633 0.228779 0.362531 0Cu 3py -0.266609 -0.028626 0.114206 -0.027084 -0.099724 0.140081 0Cu 1dz2 0.008603 -0.018938 -0.017083 0.027135 -0.088715 -0.000310 0Cu 1dxz 0.033755 -0.001346 -0.034081 0.000330 -0.043446 -0.024192 0Cu 1dyz -0.012541 0.109666 -0.003487 -0.008906 0.011556 -0.002748 0Cu 1dx2y2 0.031593 -0.009810 0.052885 0.077986 -0.011533 0.029313 0Cu 1dxy 0.028236 0.041394 0.001383 0.014451 0.000995 -0.003008 0Cu 2dz2 0.012329 0.055321 0.023206 -0.038963 0.087845 -0.000904 0Cu 2dxz -0.033370 -0.002733 0.042953 -0.012573 0.035978 0.025253 0Cu 2dyz 0.060135 -0.022701 0.004208 0.003822 -0.008072 0.001315 0Cu 2dx2y2 -0.021887 0.022377 -0.066563 -0.061867 0.026718 -0.031284 0Cu 2dxy -0.006016 -0.005914 -0.008730 -0.007051 0.009486 0.001985 0Cu 3dz2 -0.126834 -0.190349 -0.028569 0.057035 0.054747 0.012954 0Cu 3dxz -0.005825 0.022938 -0.037475 0.069900 0.057943 0.016066 0Cu 3dyz -0.372180 -0.554086 -0.006980 0.020821 -0.017481 0.018203 0Cu 3dx2y2 -0.095936 -0.060547 0.055239 -0.129341 -0.084580 -0.015275 0Cu 3dxy -0.203575 -0.228424 0.044959 -0.051699 -0.069383 0.002543 0Cu 4pz 0.695126 -0.161952 0.308346 0.310345 0.427302 -0.082051 0Cu 4px 0.420935 -0.029768 -0.772685 -0.699510 -0.476851 -0.145283 0Cu 4py 0.853069 0.065416 -0.207722 0.149303 0.421721 -0.160079 0Cu 4dz2 0.687733 -0.695691 0.075160 0.404248 0.189169 -0.189487 0Cu 4dxz -0.339213 0.270143 0.058890 0.428501 -0.001991 -0.244470 0Cu 4dyz 0.784674 -1.741592 0.027778 -0.285441 0.627333 -0.124726 0Cu 4dx2y2 0.633111 -0.207722 -0.141354 -0.412734 -0.497780 0.255069 0Cu 4dxy 0.584684 -0.706369 -0.018993 -0.337334 -0.029220 0.096235 0Cu 1f0 0.002803 -0.000390 0.003383 0.000007 0.000004 0.000333 0Cu 1f+1 -0.003573 -0.000981 -0.002757 -0.001128 -0.000075 0.001267 0Cu 1f-1 -0.007828 0.004103 -0.001132 -0.002969 -0.004862 0.002730 0Cu 1f+2 0.009417 -0.001274 -0.003318 0.000362 0.002768 -0.000845 0Cu 1f-2 -0.007037 -0.002327 -0.001664 -0.001061 -0.002266 0.001376 0Cu 1f+3 -0.003370 0.001013 -0.005021 -0.000650 -0.001944 0.000971 0Cu 1f-3 0.003037 0.001122 -0.003188 0.000286 -0.000416 0.000518 1Cu 1s 0.001715 0.000447 0.003091 0.002982 0.002215 -0.005212 1Cu 2s 0.001576 -0.000180 -0.001651 0.003198 0.002585 -0.004569 1Cu 3s 0.026027 0.005810 0.039823 0.046085 0.034549 -0.079213 1Cu 4s -0.045496 -0.004045 -0.001340 -0.079590 -0.063811 0.107705 1Cu 5s -0.174925 -0.006017 -0.393605 0.622294 0.480763 -0.326083 1Cu 6s 0.273365 0.051518 -0.059935 -0.390085 -0.272459 -0.000208 1Cu 1pz 0.035040 -0.001670 -0.020002 0.020501 0.024484 0.008466 1Cu 1px 0.024665 0.001361 0.058215 -0.048565 -0.032618 -0.051965 1Cu 1py 0.037067 -0.002963 0.017872 0.001773 0.013281 -0.018256 1Cu 2pz -0.140985 0.005065 0.079223 -0.081174 -0.097713 -0.032030 1Cu 2px -0.096999 -0.005730 -0.230569 0.190411 0.127663 0.203370 1Cu 2py -0.145778 0.011044 -0.070591 -0.007520 -0.052629 0.072119 1Cu 3pz 0.281819 0.005827 -0.144649 0.149279 0.187099 0.041744 1Cu 3px 0.174269 0.014043 0.420928 -0.335154 -0.221878 -0.339947 1Cu 3py 0.264136 -0.014719 0.128060 0.018625 0.099567 -0.128170 1Cu 1dz2 0.005310 0.018087 0.017719 0.028911 -0.089915 -0.001580 1Cu 1dxz 0.035249 0.000543 0.035258 0.000203 -0.043122 -0.025143 1Cu 1dyz -0.013302 -0.112796 0.003346 -0.013892 0.012374 -0.001945 1Cu 1dx2y2 0.033094 0.006011 -0.047531 0.081148 -0.013120 0.025878 1Cu 1dxy 0.028159 -0.040234 -0.000014 0.014249 0.001590 -0.002403 1Cu 2dz2 0.015832 -0.054502 -0.024525 -0.041634 0.089428 0.001620 1Cu 2dxz -0.034165 0.003746 -0.044790 -0.011999 0.035806 0.027115 1Cu 2dyz 0.059834 0.025034 -0.004330 0.006189 -0.008573 0.001819 1Cu 2dx2y2 -0.024525 -0.019705 0.062427 -0.066331 0.028076 -0.028773 1Cu 2dxy -0.006838 0.004021 0.008029 -0.008324 0.008787 0.000731 1Cu 3dz2 -0.125912 0.192146 0.032642 0.059841 0.053160 0.007512 1Cu 3dxz -0.011396 -0.021868 0.040666 0.066515 0.056591 0.013359 1Cu 3dyz -0.365846 0.565796 0.005229 0.039143 -0.021618 0.007868 1Cu 3dx2y2 -0.090367 0.068850 -0.065081 -0.122992 -0.081968 -0.008842 1Cu 3dxy -0.198567 0.232181 -0.051438 -0.042741 -0.069585 0.005754 1Cu 4pz -0.716675 -0.075220 0.254022 -0.317166 -0.431501 0.118155 1Cu 4px -0.397548 -0.035720 -0.754751 0.718746 0.461696 0.100362 1Cu 4py -0.844200 0.031894 -0.254772 -0.131555 -0.418550 0.153446 1Cu 4dz2 0.686897 0.670537 -0.030393 0.411436 0.188831 -0.230636 1Cu 4dxz -0.336858 -0.293719 -0.047981 0.431245 0.000052 -0.261171 1Cu 4dyz 0.814174 1.743537 -0.009526 -0.253240 0.645072 -0.187173 1Cu 4dx2y2 0.656126 0.251961 0.130625 -0.418811 -0.481889 0.309349 1Cu 4dxy 0.581615 0.710917 0.014915 -0.330214 -0.019273 0.077356 1Cu 1f0 -0.002684 0.000092 0.003240 -0.000166 0.000037 0.000102 1Cu 1f+1 0.003638 -0.000984 -0.002571 0.001185 0.000059 -0.001450 1Cu 1f-1 0.007777 0.004390 -0.000695 0.003076 0.004738 -0.002648 1Cu 1f+2 -0.008914 -0.000836 -0.003652 -0.000252 -0.002741 0.000741 1Cu 1f-2 0.007198 -0.001988 -0.001468 0.000930 0.002324 -0.001340 1Cu 1f+3 0.003339 0.000648 -0.004785 0.000841 0.001860 -0.001348 1Cu 1f-3 -0.002923 0.001353 -0.003269 -0.000131 0.000330 -0.000490 2C 1s 0.002427 -0.002293 -0.000551 -0.002804 -0.005186 -0.001918 2C 2s 0.010004 -0.008221 -0.001169 -0.010269 -0.012821 -0.003437 2C 3s -0.424424 0.241894 -0.065613 0.260229 -0.229746 -0.390086 2C 4s 2.033351 -1.124985 0.403636 -1.273278 1.612027 1.838137 2C 5s -0.204146 -0.704783 -0.080221 0.133486 -1.212398 0.646977 2C 1pz -0.127813 0.102873 -0.030527 0.018983 -0.064872 -0.147865 2C 1px -0.071089 -0.058032 0.013612 -0.017127 -0.021372 -0.005700 2C 1py -0.125975 0.037552 -0.012860 0.047482 -0.079899 -0.132734 2C 2pz 1.438303 -1.097774 0.396958 -0.705953 0.432015 0.702117 2C 2px 0.367286 0.755694 -0.474884 0.050421 0.100421 0.146498 2C 2py 0.945494 -0.466800 0.040599 -1.286030 0.447316 0.684187 2C 3pz -0.007134 -0.188390 0.006466 -0.026021 -0.109615 0.143999 2C 3px -0.054218 -0.128161 -0.031152 -0.006098 -0.060869 -0.000024 2C 3py -0.052826 -0.121209 -0.012931 -0.150636 -0.137895 0.283932 2C 1dz2 -0.086110 -0.015900 0.032096 0.005774 -0.048043 0.008733 2C 1dxz 0.050212 0.070883 -0.057902 0.090729 0.029392 -0.056243 2C 1dyz 0.017779 -0.003802 0.001739 -0.002746 0.032439 -0.021998 2C 1dx2y2 0.045837 -0.042929 0.013079 -0.112153 0.039633 0.133479 2C 1dxy 0.009577 0.064323 -0.049066 -0.083477 0.010764 0.069429 2C 2dz2 0.339525 -0.389555 0.113485 -0.377827 0.097617 0.134603 2C 2dxz 0.279401 0.038232 -0.016420 -0.442685 0.134707 0.131466 2C 2dyz 0.418764 -0.050151 -0.093771 -0.224468 0.045678 0.223133 2C 2dx2y2 -0.201145 0.444129 -0.261996 0.523990 -0.155293 -0.224263 2C 2dxy 0.075100 -0.316889 0.360061 0.331932 -0.047516 -0.144208 2C 1f0 0.053669 -0.053714 -0.016903 -0.179622 -0.007688 0.001966 2C 1f+1 0.060748 0.024165 0.006776 -0.116777 -0.012669 -0.079901 2C 1f-1 0.056245 -0.023803 -0.006861 -0.070702 -0.002069 0.026663 2C 1f+2 0.038283 0.007648 0.006060 -0.082441 0.025225 0.045136 2C 1f-2 0.002959 0.002598 0.043676 -0.028320 0.004436 0.029462 2C 1f+3 -0.044131 -0.027206 0.035702 -0.039821 -0.068564 -0.041490 2C 1f-3 -0.006473 -0.030850 0.015441 0.069644 0.031596 -0.021172 3C 1s -0.003326 0.000871 0.001734 -0.005505 -0.001460 -0.002731 3C 2s -0.012915 0.001206 0.003716 -0.014408 -0.006826 -0.005531 3C 3s 0.555314 0.167407 0.131476 -0.134029 0.332973 -0.429581 3C 4s -2.702831 -0.880265 -0.835471 1.117213 -1.777855 2.127458 3C 5s 0.271915 -0.211205 0.559939 -1.209054 0.606580 0.342491 3C 1pz 0.125198 0.006069 0.021531 -0.051144 0.063405 -0.132901 3C 1px 0.083611 0.095018 0.032759 -0.015085 0.046808 -0.080835 3C 1py 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0.201908 0.009201 0.635007 -0.260070 3C 2dxy 0.431279 0.432807 0.217487 0.063162 0.309305 -0.174350 3C 1f0 0.028472 -0.034427 -0.026451 0.034281 0.044480 -0.036182 3C 1f+1 -0.061511 0.037393 0.003885 0.077607 0.079595 0.004787 3C 1f-1 0.042829 -0.026473 0.019383 -0.007686 -0.119297 0.054823 3C 1f+2 0.090349 0.017971 0.053174 0.013108 0.069019 -0.040327 3C 1f-2 0.009710 0.006671 -0.022472 -0.009891 -0.035133 0.040420 3C 1f+3 0.004478 -0.045556 0.011226 -0.013950 -0.047464 -0.017099 3C 1f-3 0.041158 -0.018314 0.021074 0.084868 0.152356 0.065362 4C 1s -0.007087 0.001773 0.000320 0.001781 -0.001309 -0.000011 4C 2s -0.028187 0.007760 0.000195 0.006059 -0.007504 -0.004453 4C 3s 0.783393 -0.342610 0.042287 -0.440279 0.070556 0.461358 4C 4s -3.394538 1.718750 -0.254142 2.391237 -0.175809 -1.439190 4C 5s -1.620417 0.702396 -0.031541 0.679287 0.029140 0.165750 4C 1pz -0.046493 0.075696 -0.009277 0.080782 -0.116224 -0.040031 4C 1px 0.045607 -0.086593 -0.058873 0.033709 -0.005382 -0.012176 4C 1py -0.039951 0.016062 -0.030469 0.011183 -0.038059 -0.032922 4C 2pz 1.007126 -0.853369 0.062432 -0.877347 0.888562 0.651558 4C 2px -0.009680 0.552910 0.659724 -0.148251 0.099123 0.024905 4C 2py 0.651824 -0.290917 0.300538 -0.383773 0.440821 0.384122 4C 3pz -1.045246 -0.334773 -0.222605 -0.140248 -0.673002 0.725877 4C 3px -0.036835 0.212199 0.326832 -0.027352 -0.042840 0.062192 4C 3py -0.652194 -0.255419 0.066438 0.359938 -0.351264 0.344687 4C 1dz2 -0.137894 -0.026163 0.098796 0.199168 -0.099523 -0.120362 4C 1dxz -0.053470 0.074656 -0.146699 0.116654 -0.009724 -0.054193 4C 1dyz 0.148184 -0.006624 -0.046150 -0.280919 0.009427 0.035288 4C 1dx2y2 -0.069897 0.078536 -0.057699 0.148086 -0.004981 0.080092 4C 1dxy -0.028722 -0.105571 0.028281 -0.036935 -0.063765 0.033227 4C 2dz2 -0.244568 -0.091430 -0.192365 0.048821 -0.250371 -0.038791 4C 2dxz 0.010858 0.607068 0.117475 0.097411 -0.210346 -0.039610 4C 2dyz -0.784343 0.177575 0.046927 0.562703 -0.258005 -0.319862 4C 2dx2y2 0.140503 -0.236524 0.221224 -0.154018 0.230185 -0.241447 4C 2dxy 0.020723 0.905378 -0.271564 0.109127 0.167728 -0.196556 4C 1f0 -0.017806 -0.033074 0.032907 -0.075740 -0.033738 0.082088 4C 1f+1 0.042270 -0.004674 -0.017474 -0.022543 -0.059258 0.145831 4C 1f-1 -0.018264 -0.044552 0.010915 -0.106802 -0.082353 -0.059600 4C 1f+2 -0.052130 0.007121 -0.018277 -0.010148 0.028012 -0.102732 4C 1f-2 0.026702 0.079432 -0.074226 -0.108181 0.053223 -0.046963 4C 1f+3 0.067827 -0.041348 -0.009915 0.078477 -0.035407 -0.010590 4C 1f-3 0.045636 -0.048788 -0.002298 -0.088182 0.079360 0.126132 5C 1s 0.004868 0.001032 0.001016 -0.000587 0.002010 -0.000470 5C 2s 0.024080 0.004268 0.004707 -0.004724 0.008196 -0.006651 5C 3s -0.885689 -0.302742 -0.089382 -0.085704 -0.492189 0.501867 5C 4s 4.057869 1.492179 0.351291 0.581176 2.629139 -1.628381 5C 5s 1.863919 0.468460 -0.286701 0.368271 0.749006 0.052311 5C 1pz 0.088044 -0.019270 0.048476 -0.025594 0.023709 -0.038934 5C 1px 0.027087 0.091660 -0.039251 -0.039240 0.019109 -0.016277 5C 1py -0.075758 -0.015409 -0.062359 0.085755 -0.112332 0.056147 5C 2pz -0.847230 0.107296 -0.492494 0.280219 -0.442446 0.439894 5C 2px -0.722454 -0.704265 0.441958 0.161396 -0.440910 0.315140 5C 2py 1.313669 0.110786 0.630609 -0.591807 1.067570 -0.758030 5C 3pz 0.625163 0.099807 0.027835 -0.169945 0.537244 0.119102 5C 3px 0.176715 -0.376968 0.426901 -0.259808 0.062501 0.169871 5C 3py -1.552137 0.272964 -0.135372 0.637297 -0.313094 -0.433324 5C 1dz2 0.007610 -0.048433 -0.029457 -0.007322 -0.168254 0.006087 5C 1dxz -0.080805 0.133733 0.057198 -0.004623 -0.147949 0.012920 5C 1dyz 0.079221 0.030660 -0.056289 0.091039 0.252280 -0.069147 5C 1dx2y2 -0.018212 -0.036640 -0.056859 -0.007618 -0.175300 0.145324 5C 1dxy 0.007657 0.095273 0.172399 0.058023 0.043400 0.086853 5C 2dz2 -0.207592 0.344865 0.160962 0.006328 0.020193 0.238633 5C 2dxz 0.256459 -0.719914 -0.175154 -0.220436 0.263682 -0.029441 5C 2dyz -0.862779 -0.525825 -0.078049 -0.060362 -0.590671 0.394403 5C 2dx2y2 -0.366421 -0.451660 -0.157952 0.293506 -0.227278 0.010365 5C 2dxy -0.401430 0.349954 -0.356160 0.132962 -0.242898 0.068210 5C 1f0 0.021399 -0.047822 -0.001425 0.092195 0.008989 0.116669 5C 1f+1 -0.079430 -0.006522 -0.012786 0.030098 -0.124098 0.095236 5C 1f-1 0.106364 -0.066517 -0.031851 -0.015335 -0.082765 -0.002172 5C 1f+2 -0.056569 0.023284 -0.047391 0.023088 0.130941 0.043009 5C 1f-2 0.078092 0.094209 0.031673 0.052308 0.028744 -0.068221 5C 1f+3 0.058936 -0.038435 -0.016322 -0.038059 -0.025036 0.079054 5C 1f-3 0.099166 -0.012190 -0.045192 0.094145 0.015788 -0.153113 6C 1s 0.005296 -0.001200 -0.000754 -0.000473 0.002186 -0.000804 6C 2s 0.025705 -0.004801 -0.003711 -0.004334 0.008811 -0.008041 6C 3s -0.922778 0.311740 0.058359 -0.084389 -0.495185 0.548113 6C 4s 4.228798 -1.502399 -0.214485 0.564986 2.634753 -1.805589 6C 5s 1.897274 -0.462647 0.308777 0.338674 0.725915 0.025630 6C 1pz -0.092233 -0.022501 0.045543 0.024153 -0.024221 0.044039 6C 1px -0.025364 0.091907 -0.039315 0.042371 -0.020749 0.013231 6C 1py 0.082500 -0.007507 -0.062136 -0.083871 0.114946 -0.064513 6C 2pz 0.901903 0.131400 -0.467932 -0.265323 0.456546 -0.483042 6C 2px 0.720550 -0.706162 0.464527 -0.194606 0.444453 -0.343239 6C 2py -1.398977 0.062633 0.601917 0.576561 -1.093383 0.836045 6C 3pz -0.603994 0.102432 0.016041 0.168604 -0.539177 -0.117426 6C 3px -0.183680 -0.359437 0.427971 0.235919 -0.073094 -0.172087 6C 3py 1.523516 0.259025 -0.112389 -0.631309 0.311525 0.420086 6C 1dz2 0.003306 0.047784 0.031004 -0.008949 -0.173821 0.014587 6C 1dxz -0.083737 -0.131193 -0.062195 -0.002777 -0.145374 0.009424 6C 1dyz 0.080205 -0.029952 0.058426 0.087006 0.251384 -0.078781 6C 1dx2y2 -0.021555 0.037251 0.056983 -0.008849 -0.175242 0.155524 6C 1dxy 0.015416 -0.093225 -0.171592 0.062592 0.045849 0.092738 6C 2dz2 -0.211300 -0.335979 -0.164620 0.006209 0.028573 0.243725 6C 2dxz 0.277416 0.731208 0.180779 -0.213426 0.266478 -0.031590 6C 2dyz -0.886237 0.520996 0.053807 -0.050379 -0.589017 0.438333 6C 2dx2y2 -0.384795 0.428170 0.148361 0.297022 -0.235005 0.030896 6C 2dxy -0.441535 -0.362300 0.348817 0.113505 -0.261153 0.070276 6C 1f0 -0.022640 -0.048354 -0.005881 -0.093491 -0.009690 -0.123137 6C 1f+1 0.080635 -0.003686 -0.013256 -0.028637 0.124196 -0.097746 6C 1f-1 -0.105539 -0.063109 -0.034694 0.017195 0.085282 0.001173 6C 1f+2 0.056977 0.025032 -0.046061 -0.020742 -0.130754 -0.049571 6C 1f-2 -0.077318 0.095200 0.028376 -0.051082 -0.028299 0.073234 6C 1f+3 -0.057911 -0.038448 -0.017860 0.037580 0.021914 -0.083712 6C 1f-3 -0.099187 -0.007258 -0.052926 -0.091166 -0.014591 0.157332 7C 1s -0.006647 -0.001962 -0.000078 0.001667 -0.001219 -0.000326 7C 2s -0.026460 -0.008559 0.000844 0.005579 -0.007130 -0.005623 7C 3s 0.761840 0.381676 -0.095427 -0.430627 0.063771 0.441694 7C 4s -3.315627 -1.910522 0.516295 2.343761 -0.145865 -1.338244 7C 5s -1.641469 -0.733298 0.030539 0.691979 0.030653 0.281418 7C 1pz 0.040762 0.088996 -0.023574 -0.074590 0.116279 0.054707 7C 1px -0.047069 -0.080503 -0.064810 -0.035379 0.001453 0.007064 7C 1py 0.033100 0.023414 -0.037847 -0.008532 0.035254 0.036287 7C 2pz -0.890609 -1.000820 0.207855 0.831584 -0.864846 -0.752049 7C 2px 0.024502 0.527885 0.692678 0.119879 -0.077609 -0.063520 7C 2py -0.569537 -0.374918 0.386622 0.346611 -0.414996 -0.449492 7C 3pz 1.024031 -0.409826 -0.188369 0.164321 0.684258 -0.663192 7C 3px 0.022302 0.223663 0.319933 0.006816 0.036903 -0.132723 7C 3py 0.661269 -0.284457 0.061643 -0.357652 0.357525 -0.321860 7C 1dz2 -0.143647 0.019215 -0.092439 0.207695 -0.106754 -0.145585 7C 1dxz -0.060836 -0.078746 0.150800 0.104683 -0.006302 -0.042004 7C 1dyz 0.150454 0.019123 0.034180 -0.291961 0.012834 0.049638 7C 1dx2y2 -0.064946 -0.076245 0.058580 0.135057 -0.000550 0.075901 7C 1dxy -0.031935 0.100580 -0.029551 -0.018414 -0.068583 0.005378 7C 2dz2 -0.197635 0.061280 0.224222 0.020622 -0.227160 -0.054216 7C 2dxz 0.032149 -0.639794 -0.090738 0.104321 -0.215578 -0.063417 7C 2dyz -0.750586 -0.235518 0.010444 0.574934 -0.256783 -0.355863 7C 2dx2y2 0.103192 0.257796 -0.233992 -0.107574 0.210303 -0.208656 7C 2dxy 0.016061 -0.895542 0.279940 0.049829 0.181635 -0.098604 7C 1f0 0.011264 -0.032575 0.039793 0.075259 0.031314 -0.083087 7C 1f+1 -0.043661 -0.014914 -0.010476 0.023034 0.059767 -0.132896 7C 1f-1 0.015649 -0.050572 0.017940 0.102836 0.082424 0.068839 7C 1f+2 0.051226 0.006440 -0.019243 0.008254 -0.028324 0.092167 7C 1f-2 -0.030037 0.075440 -0.070174 0.118341 -0.054195 0.034916 7C 1f+3 -0.063399 -0.037277 -0.015279 -0.074971 0.035582 0.001500 7C 1f-3 -0.052802 -0.050925 0.002236 0.088341 -0.081420 -0.122818 8C 1s -0.003532 -0.000668 -0.001783 -0.005335 -0.001332 -0.003064 8C 2s -0.013731 -0.000655 -0.003932 -0.013951 -0.006533 -0.006201 8C 3s 0.583092 -0.161736 -0.118295 -0.133555 0.338191 -0.464985 8C 4s -2.839432 0.821368 0.768004 1.100669 -1.817640 2.324674 8C 5s 0.241727 0.219833 -0.564304 -1.171031 0.637121 0.316693 8C 1pz -0.130653 0.005630 0.019807 0.050492 -0.064745 0.142246 8C 1px -0.086166 0.092429 0.030107 0.016515 -0.046038 0.086681 8C 1py 0.191248 -0.031846 -0.033365 -0.055345 0.033182 -0.157438 8C 2pz 0.894577 0.032025 -0.021268 -0.083340 1.229512 -0.804115 8C 2px 0.782190 -1.110120 -0.621793 0.059931 0.686960 -0.376531 8C 2py -2.109281 0.215646 0.220366 0.210369 -0.839846 0.876066 8C 3pz -0.157752 -0.147462 0.040213 0.157922 0.034306 -0.229132 8C 3px 0.066037 0.036555 -0.001222 0.095845 0.054455 -0.134155 8C 3py -0.060719 0.125115 -0.087417 -0.124634 0.042140 0.072756 8C 1dz2 -0.043975 -0.056360 -0.028513 0.018652 0.065435 -0.112940 8C 1dxz -0.043948 0.044962 0.026699 0.016464 0.084580 -0.111452 8C 1dyz 0.023089 0.032594 0.030077 -0.008491 0.059249 -0.037164 8C 1dx2y2 0.003484 0.063397 0.044258 -0.008103 -0.083798 0.066782 8C 1dxy -0.080528 -0.022405 -0.053494 -0.003756 -0.030714 0.061270 8C 2dz2 0.252333 0.284342 0.248402 -0.011586 -0.132786 0.087687 8C 2dxz -0.194777 -0.271333 -0.268209 -0.007400 -0.517544 0.333091 8C 2dyz 0.544828 -0.059266 -0.076310 -0.010067 0.030156 -0.115834 8C 2dx2y2 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0.005767 -0.002865 34O 1f-3 -0.008689 -0.003844 -0.015285 0.005751 -0.011715 0.027383 35O 1s 0.005422 0.003404 -0.013570 -0.004134 0.002435 0.014435 35O 2s 0.017219 0.015308 -0.048120 -0.012596 0.006876 0.048774 35O 3s -0.103834 -0.196532 0.343813 0.085031 -0.012562 -0.383799 35O 4s -0.122803 0.884610 -0.564780 -0.069045 -0.204104 0.927800 35O 5s 1.568432 -0.383673 1.127582 -0.727095 -0.132130 -0.660949 35O 1pz -0.037327 -0.230511 0.061004 -0.119881 0.087948 0.009757 35O 1px -0.020909 0.023436 -0.108535 -0.022247 0.100534 -0.000202 35O 1py 0.148144 0.162199 -0.221659 0.199768 -0.166703 0.000813 35O 2pz 0.093666 0.351280 -0.080782 0.202859 -0.155503 -0.012252 35O 2px 0.083413 0.279062 0.149051 -0.039093 -0.280991 0.199510 35O 2py -0.162572 -0.195475 0.412329 -0.305261 0.201233 0.116460 35O 3pz -0.635009 -0.028148 0.040133 -0.335923 -0.068852 0.093028 35O 3px 0.540487 0.826023 0.307802 -0.467861 0.156483 -0.423357 35O 3py 0.171385 0.446879 0.061664 0.137161 -0.280820 -0.037752 35O 1dz2 -0.005830 0.002107 -0.003579 0.000514 -0.001638 -0.003474 35O 1dxz -0.004225 -0.000545 -0.008701 0.001473 -0.001725 0.008081 35O 1dyz 0.001846 -0.006042 0.002756 -0.007002 -0.003157 0.002269 35O 1dx2y2 0.000130 -0.000364 0.002772 0.000963 0.001557 -0.001191 35O 1dxy -0.005613 -0.011414 0.004607 -0.003346 0.004012 0.006242 35O 2dz2 0.030243 -0.079843 -0.001940 0.012028 0.056141 0.005998 35O 2dxz -0.012347 -0.115022 0.013734 -0.028966 -0.022372 -0.040739 35O 2dyz 0.171321 -0.177756 0.066074 -0.070972 0.000390 -0.009094 35O 2dx2y2 -0.069022 0.149610 -0.077150 -0.008578 0.018688 -0.060942 35O 2dxy 0.066719 -0.092055 0.058999 -0.015690 0.005327 0.018409 35O 1f0 -0.008189 -0.002407 0.008460 0.004032 -0.005489 -0.008494 35O 1f+1 -0.013080 -0.008573 -0.004373 0.007906 -0.009181 -0.011514 35O 1f-1 -0.008508 -0.012572 0.004654 -0.007139 -0.007792 -0.003298 35O 1f+2 0.009383 0.004369 -0.010271 0.005200 0.008357 0.009893 35O 1f-2 0.000857 0.002238 -0.011027 -0.002387 0.001782 0.006938 35O 1f+3 -0.004165 -0.017702 0.003889 0.025874 0.005408 0.006254 35O 1f-3 -0.003143 -0.003148 -0.003172 -0.008342 0.009588 -0.011039 456 457 458 459 460 461 2.97245 2.97906 2.98238 2.98345 2.99172 3.00593 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.010959 0.000611 0.009424 0.000891 -0.001015 -0.006652 0Cu 2s -0.000847 0.000309 0.000554 -0.002604 -0.000537 -0.005410 0Cu 3s -0.150986 0.008923 0.129453 0.007979 -0.014803 -0.099546 0Cu 4s 0.175522 -0.009239 -0.155437 0.028692 0.018971 0.186699 0Cu 5s -0.361309 0.020879 0.301003 0.091142 -0.129164 -0.601260 0Cu 6s -0.396362 -0.004909 0.282032 -0.206922 0.132719 -0.075699 0Cu 1pz -0.019632 -0.022747 0.015992 -0.000548 -0.031529 -0.003794 0Cu 1px 0.046797 -0.009185 -0.055973 -0.004032 -0.008786 0.011140 0Cu 1py 0.029846 -0.003121 -0.000676 0.022129 -0.003808 -0.017250 0Cu 2pz 0.076885 0.090030 -0.064518 0.003626 0.125954 0.014611 0Cu 2px -0.185899 0.036605 0.221470 0.017013 0.034755 -0.043889 0Cu 2py -0.117094 0.011263 0.001465 -0.087689 0.017559 0.069546 0Cu 3pz -0.138163 -0.161442 0.127639 -0.017145 -0.243067 -0.026046 0Cu 3px 0.348864 -0.066154 -0.409585 -0.034902 -0.067387 0.083791 0Cu 3py 0.202572 -0.014901 0.003763 0.165012 -0.048304 -0.139187 0Cu 1dz2 -0.000094 0.013391 -0.001807 -0.003188 -0.016404 0.025379 0Cu 1dxz 0.012996 0.013645 0.026883 0.030296 0.023735 0.022251 0Cu 1dyz 0.021312 -0.013017 -0.013440 0.008780 0.007927 -0.000650 0Cu 1dx2y2 0.039252 -0.002963 -0.015251 -0.012737 -0.003825 -0.049091 0Cu 1dxy -0.025628 0.029155 0.030031 -0.024711 0.030831 -0.010454 0Cu 2dz2 -0.005087 -0.014770 0.006166 0.003237 0.016512 -0.025791 0Cu 2dxz -0.017422 -0.017914 -0.015322 -0.029178 -0.024019 -0.026951 0Cu 2dyz -0.017168 0.008431 0.012895 -0.010253 -0.009969 0.004784 0Cu 2dx2y2 -0.028072 0.001115 -0.001173 0.010761 0.004094 0.057286 0Cu 2dxy 0.038369 -0.026175 -0.039180 0.023878 -0.032599 0.014954 0Cu 3dz2 0.035018 -0.009483 -0.011665 -0.011136 0.014781 -0.060704 0Cu 3dxz -0.012043 0.015519 -0.095229 -0.043902 -0.028809 -0.038311 0Cu 3dyz -0.032396 0.056538 0.009833 -0.005443 -0.010365 -0.037912 0Cu 3dx2y2 -0.097016 0.024853 0.099515 0.041923 -0.002783 0.066220 0Cu 3dxy -0.045317 -0.060417 0.003114 0.045433 -0.017674 0.010088 0Cu 4pz 0.471636 0.177010 -0.176842 -0.066749 0.649608 0.156378 0Cu 4px -0.698400 0.007457 0.920156 -0.208611 0.334210 -0.356789 0Cu 4py -0.261497 0.216021 0.124835 -0.505950 -0.148179 0.344707 0Cu 4dz2 0.082512 0.231640 -0.330136 0.333030 -0.293540 -0.010385 0Cu 4dxz 0.441486 -0.241493 -0.401683 -0.227231 0.137320 0.181474 0Cu 4dyz 0.053412 0.255035 -0.204631 0.116332 0.249070 0.082468 0Cu 4dx2y2 -0.510369 -0.166383 0.540301 -0.249500 0.435927 0.141765 0Cu 4dxy 0.093499 0.135760 0.353530 -0.307558 -0.419537 0.426989 0Cu 1f0 0.002888 0.003585 -0.001288 0.002475 -0.003943 0.000895 0Cu 1f+1 -0.001574 -0.000668 0.003108 0.000949 -0.003655 -0.003034 0Cu 1f-1 0.003111 -0.000203 0.005839 -0.002024 -0.007331 -0.001623 0Cu 1f+2 -0.006404 0.004362 0.002769 0.002618 0.002369 -0.004807 0Cu 1f-2 -0.001025 0.002795 0.004382 0.001869 -0.003356 -0.004215 0Cu 1f+3 -0.002722 -0.002993 0.004497 -0.003407 -0.001005 -0.002141 0Cu 1f-3 -0.001250 0.001772 0.002430 0.002515 -0.000017 -0.003747 1Cu 1s 0.011304 0.000053 -0.009023 -0.003783 -0.001960 -0.006623 1Cu 2s 0.001169 0.000057 0.000481 -0.002653 -0.000626 -0.005497 1Cu 3s 0.156260 0.000810 -0.122345 -0.055865 -0.027853 -0.099303 1Cu 4s -0.183139 -0.002159 0.130561 0.101710 0.034158 0.187244 1Cu 5s 0.385573 0.041797 -0.339387 -0.075755 -0.157198 -0.597889 1Cu 6s 0.394185 -0.032696 -0.141390 -0.311738 0.103940 -0.069827 1Cu 1pz -0.018550 -0.029250 0.011759 0.010487 0.029461 0.002646 1Cu 1px 0.050273 -0.008151 -0.052666 -0.023149 0.002686 -0.010214 1Cu 1py 0.032582 -0.002366 0.008895 -0.019125 0.002306 0.016345 1Cu 2pz 0.072547 0.115624 -0.046944 -0.043383 -0.117799 -0.010076 1Cu 2px -0.199491 0.032639 0.208774 0.090609 -0.010529 0.040231 1Cu 2py -0.127961 0.008291 -0.036160 0.075407 -0.011858 -0.066015 1Cu 3pz -0.129242 -0.207609 0.089105 0.092801 0.228865 0.017958 1Cu 3px 0.371670 -0.061880 -0.386493 -0.164212 0.022296 -0.077147 1Cu 3py 0.222636 -0.009663 0.072936 -0.140170 0.039422 0.133171 1Cu 1dz2 -0.000599 -0.010549 0.003892 -0.002680 -0.018661 0.025616 1Cu 1dxz -0.010303 -0.014785 -0.039145 0.014102 0.019758 0.022558 1Cu 1dyz -0.021218 0.011915 0.008297 0.012530 0.010508 -0.000163 1Cu 1dx2y2 -0.040568 0.000421 0.019238 -0.005757 -0.001419 -0.048660 1Cu 1dxy 0.027757 -0.030357 -0.017817 -0.033940 0.023579 -0.012595 1Cu 2dz2 0.005586 0.011446 -0.007432 0.000851 0.018613 -0.026018 1Cu 2dxz 0.014662 0.018748 0.028505 -0.018916 -0.020284 -0.027005 1Cu 2dyz 0.016697 -0.008150 -0.006572 -0.014130 -0.012024 0.004531 1Cu 2dx2y2 0.029580 0.001648 -0.003876 0.011544 0.003040 0.056625 1Cu 2dxy -0.040566 0.027227 0.026359 0.037639 -0.024720 0.017247 1Cu 3dz2 -0.032725 0.008072 0.012004 -0.005984 0.017785 -0.060026 1Cu 3dxz 0.009002 -0.011088 0.105419 0.008595 -0.023946 -0.039753 1Cu 3dyz 0.034278 -0.047730 -0.010670 -0.004346 -0.018721 -0.039166 1Cu 3dx2y2 0.096588 -0.021116 -0.106395 -0.004917 -0.014023 0.066262 1Cu 3dxy 0.043728 0.063860 -0.022345 0.034124 -0.011806 0.011499 1Cu 4pz 0.425019 0.310298 -0.136981 -0.038860 -0.631808 -0.145322 1Cu 4px -0.715264 0.096005 0.722039 0.628365 -0.249506 0.343835 1Cu 4py -0.298977 0.199247 -0.126676 0.475845 0.190691 -0.330483 1Cu 4dz2 -0.082938 -0.168579 0.147441 0.484233 -0.289924 -0.017135 1Cu 4dxz -0.416436 0.239866 0.426680 -0.050285 0.200468 0.187426 1Cu 4dyz -0.062898 -0.306713 0.127349 0.227444 0.221471 0.079726 1Cu 4dx2y2 0.499573 0.062040 -0.355511 -0.475871 0.405170 0.154397 1Cu 4dxy -0.105473 -0.167859 -0.128937 -0.406862 -0.452769 0.430811 1Cu 1f0 0.003097 0.003523 -0.000328 -0.003244 0.004202 -0.000789 1Cu 1f+1 -0.001349 -0.000975 0.002932 0.000655 0.003755 0.002934 1Cu 1f-1 0.003538 -0.000225 0.003774 0.004560 0.007502 0.001505 1Cu 1f+2 -0.006442 0.004778 0.003700 -0.001463 -0.001398 0.004915 1Cu 1f-2 -0.000844 0.002828 0.004607 0.000117 0.003935 0.004187 1Cu 1f+3 -0.002682 -0.003167 0.002398 0.005579 0.001043 0.002007 1Cu 1f-3 -0.001139 0.001933 0.003247 -0.001179 0.000454 0.003722 2C 1s -0.000314 0.008765 -0.002220 -0.008842 -0.005359 -0.006784 2C 2s 0.000397 0.018841 -0.007316 -0.022193 -0.014791 -0.018540 2C 3s -0.242456 0.631668 0.120517 -0.347797 -0.038276 -0.218824 2C 4s 0.973883 -3.996819 -0.611344 2.528367 0.444162 1.649140 2C 5s 0.435804 1.650686 0.326559 -1.557182 -0.435817 -2.094350 2C 1pz -0.093776 0.177116 0.016726 -0.096534 -0.011433 -0.016512 2C 1px 0.014592 0.034090 -0.034300 -0.004527 -0.043792 -0.008375 2C 1py -0.066228 0.183555 0.026289 -0.077031 -0.036196 -0.038553 2C 2pz 0.438703 -1.261657 -0.560879 0.806836 0.017727 0.461060 2C 2px -0.147484 -0.267848 0.354425 -0.026077 -0.313873 0.199304 2C 2py 0.236230 -1.870726 -0.481593 0.787242 -0.169020 0.379907 2C 3pz 0.116461 0.212624 0.146620 -0.155509 -0.115634 -0.281422 2C 3px 0.177379 0.138129 -0.135512 -0.092109 0.109692 -0.129079 2C 3py 0.145842 -0.030562 -0.086795 -0.081154 -0.016537 -0.230346 2C 1dz2 0.004640 0.018924 -0.048711 0.042903 0.026475 -0.026477 2C 1dxz -0.031882 0.072476 0.090515 -0.092778 -0.045083 0.083111 2C 1dyz 0.003842 -0.008061 0.011830 -0.012229 -0.037757 0.048281 2C 1dx2y2 0.053470 -0.175056 -0.029118 0.025389 -0.013237 0.123825 2C 1dxy 0.017224 -0.115812 -0.034085 0.030837 0.048497 0.032031 2C 2dz2 0.091115 -0.420343 -0.204937 0.221185 -0.080945 0.082748 2C 2dxz -0.022505 -0.634672 -0.131154 0.232117 0.002267 0.007352 2C 2dyz 0.077917 -0.279028 -0.086058 0.140674 -0.087895 0.194196 2C 2dx2y2 -0.104960 0.661591 0.326979 -0.291805 -0.026504 -0.096400 2C 2dxy 0.058934 0.461133 0.028917 -0.060209 0.138974 0.065799 2C 1f0 -0.001330 -0.156312 -0.069030 0.040555 -0.024579 -0.022969 2C 1f+1 -0.060174 -0.062713 -0.042628 0.039592 -0.036114 -0.025450 2C 1f-1 0.000948 -0.037841 0.019145 -0.001848 -0.083919 0.116706 2C 1f+2 0.010340 -0.114702 0.011416 0.033942 -0.004450 -0.008973 2C 1f-2 0.063902 -0.024595 -0.084939 0.100717 0.143347 0.011936 2C 1f+3 0.013033 0.102542 -0.090363 -0.010921 0.089054 -0.023634 2C 1f-3 -0.014465 -0.004025 0.006355 0.016382 0.027947 -0.027930 3C 1s 0.002537 0.002888 0.009926 -0.004533 0.002306 -0.009602 3C 2s 0.002208 0.007369 0.024352 -0.011307 0.005993 -0.026046 3C 3s 0.565727 0.181445 0.380389 -0.195105 -0.015218 -0.217382 3C 4s -3.235348 -0.813161 -2.732437 1.392197 -0.077338 1.797051 3C 5s 0.836094 -0.438009 1.721177 -0.933176 0.575507 -2.250356 3C 1pz 0.127098 0.053404 0.104814 -0.013800 0.006927 -0.049225 3C 1px 0.113310 0.025994 0.018868 -0.052123 -0.034894 0.004960 3C 1py -0.141546 -0.082586 -0.114991 0.046285 -0.012074 0.024408 3C 2pz -1.570130 -0.063863 -1.068347 0.457752 -0.047287 0.263114 3C 2px -0.823424 0.082549 -0.072817 0.021608 0.379030 0.220772 3C 2py 1.278391 0.169460 0.684209 -0.474466 -0.091394 -0.326020 3C 3pz -0.103481 -0.052611 0.084251 -0.083997 0.096180 -0.171831 3C 3px 0.042857 -0.069007 -0.099153 0.035774 0.044567 -0.180709 3C 3py -0.079027 0.177070 -0.278728 0.095274 -0.089437 0.296993 3C 1dz2 0.111959 0.010345 0.049716 -0.022047 -0.019247 -0.081028 3C 1dxz 0.108247 0.036837 0.076474 0.031023 -0.028043 -0.094536 3C 1dyz 0.054206 0.000210 0.037475 -0.014430 0.050364 -0.026572 3C 1dx2y2 -0.096809 -0.010538 -0.041591 0.007341 0.043550 0.001346 3C 1dxy -0.020650 0.007265 -0.042803 0.033388 -0.123600 -0.002014 3C 2dz2 -0.157067 0.085757 -0.079153 -0.067260 0.090287 0.064606 3C 2dxz -0.647089 -0.026479 -0.457535 0.175684 -0.076949 0.050902 3C 2dyz 0.037282 0.049728 -0.012679 -0.053706 -0.078981 -0.139051 3C 2dx2y2 0.753193 -0.085905 0.438598 -0.116319 -0.040942 -0.069828 3C 2dxy 0.346455 -0.041379 0.001235 -0.102780 -0.130845 -0.038938 3C 1f0 0.021405 0.009556 0.022336 -0.055851 0.011512 -0.029116 3C 1f+1 0.016969 -0.017200 -0.055928 0.044178 -0.039602 -0.015452 3C 1f-1 -0.180132 0.009563 -0.172592 0.107732 -0.090369 -0.052824 3C 1f+2 0.010309 0.025294 -0.014655 0.045835 -0.081153 -0.101602 3C 1f-2 -0.003940 -0.028672 -0.001380 -0.060426 0.050350 0.019497 3C 1f+3 -0.077025 0.018834 -0.002946 0.016960 -0.002213 0.018093 3C 1f-3 0.043422 -0.090719 0.020870 0.023382 -0.052868 0.042310 4C 1s -0.001656 0.007433 -0.002525 -0.002955 -0.001143 0.004013 4C 2s -0.006735 0.029603 -0.007030 -0.013585 -0.004868 0.008889 4C 3s 0.572116 -0.432276 0.078604 0.433184 0.129766 0.752202 4C 4s -2.193839 1.511689 -0.014267 -2.110348 -0.360592 -4.190264 4C 5s -0.827400 -0.861310 -0.134602 0.115004 0.188768 -0.285990 4C 1pz 0.056110 0.244787 0.057287 -0.161837 -0.002344 -0.052306 4C 1px -0.078389 0.041429 0.094373 0.054155 -0.011332 -0.040360 4C 1py -0.005241 0.118478 0.053539 -0.072800 -0.009171 -0.050833 4C 2pz -0.177673 -2.382707 -0.843037 1.083573 -0.120814 -0.234998 4C 2px -0.008108 -0.595089 -0.018002 0.035821 0.031607 0.240209 4C 2py -0.094557 -1.506672 -0.441740 0.644353 -0.056288 -0.054463 4C 3pz 0.280919 0.445571 -0.128220 -0.837497 -0.131540 -1.498671 4C 3px -0.461724 -0.242424 0.646409 0.027611 -0.283464 -0.190524 4C 3py 0.008498 0.365656 0.392309 -0.500343 -0.165842 -0.975318 4C 1dz2 -0.010893 0.344215 -0.056827 -0.073402 0.134544 -0.001909 4C 1dxz -0.136839 0.064308 0.146273 -0.143739 -0.254468 -0.031545 4C 1dyz -0.002713 -0.172120 0.012139 0.036912 -0.235996 0.125842 4C 1dx2y2 0.072799 0.143206 0.230864 -0.069205 -0.203049 0.212473 4C 1dxy 0.157340 0.122413 -0.204096 -0.011556 0.330393 0.025360 4C 2dz2 0.051527 0.436035 0.157006 -0.310124 -0.204949 -0.196488 4C 2dxz 0.229330 0.450550 0.201317 -0.096727 0.426796 0.390115 4C 2dyz -0.155328 0.792907 0.046199 -0.463132 0.300713 -0.582772 4C 2dx2y2 -0.363427 -0.616720 -0.461686 0.264432 0.223248 -0.620169 4C 2dxy -0.524644 -0.376987 0.442682 -0.106647 -0.503739 -0.203468 4C 1f0 0.038422 -0.054725 0.027975 0.011447 -0.156956 0.092255 4C 1f+1 0.149910 0.031862 -0.038550 0.028207 0.162453 0.174501 4C 1f-1 0.000648 0.093454 -0.069208 -0.034786 0.074170 -0.008385 4C 1f+2 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-0.046477 -0.091644 -0.010519 -0.075618 30O 2dyz 0.024909 0.036729 0.017306 -0.062293 0.069316 -0.127831 30O 2dx2y2 -0.046154 -0.054868 0.021373 0.080044 0.073872 0.054966 30O 2dxy 0.026550 0.021983 0.193474 -0.033221 0.081724 0.060255 30O 1f0 0.007728 -0.013772 0.008122 -0.007101 0.007212 0.012088 30O 1f+1 0.001824 -0.009994 -0.015084 0.024334 -0.014693 -0.007483 30O 1f-1 0.004173 -0.003765 -0.011036 0.029131 -0.002155 -0.013267 30O 1f+2 -0.002736 -0.009654 0.003613 -0.004619 0.006623 0.014822 30O 1f-2 -0.007316 0.013009 -0.006823 -0.002357 -0.006515 -0.011143 30O 1f+3 -0.002838 -0.013215 0.003809 -0.014864 0.005223 0.025180 30O 1f-3 0.012160 0.005628 0.003106 0.000066 -0.001493 -0.005182 31O 1s -0.006135 -0.007707 0.012234 -0.001220 0.015148 -0.014409 31O 2s -0.023150 -0.027133 0.039877 -0.006919 0.054591 -0.051103 31O 3s 0.194184 0.144098 -0.225791 0.092027 -0.432933 0.318713 31O 4s -0.472759 0.095165 0.058112 -0.381141 0.923718 -0.412079 31O 5s -0.101236 0.847204 -0.940125 0.206737 -0.253241 2.644178 31O 1pz -0.060760 -0.021089 -0.037551 -0.026267 0.149695 -0.095177 31O 1px -0.037550 0.080894 -0.070856 -0.014598 -0.032484 0.200070 31O 1py 0.044999 0.127383 -0.065493 0.078024 -0.071197 0.022527 31O 2pz 0.006917 0.206463 -0.045045 0.102556 -0.193026 0.309533 31O 2px 0.087853 -0.295919 0.306555 0.126623 -0.078537 -0.560814 31O 2py 0.060195 -0.372559 0.217164 0.010998 0.019861 -0.285811 31O 3pz -0.012132 0.084034 -0.112006 0.176298 0.335587 -0.083487 31O 3px 0.138390 -0.007629 0.160310 -0.190589 -0.301273 -0.478691 31O 3py 0.038586 0.172426 0.198545 0.326840 -0.514314 -0.103491 31O 1dz2 -0.001325 -0.002532 -0.000929 -0.000875 0.004503 -0.003954 31O 1dxz -0.004927 -0.003964 0.001074 0.000912 0.006482 -0.007422 31O 1dyz -0.009402 -0.010766 0.003162 -0.009426 0.007754 -0.011092 31O 1dx2y2 -0.004628 0.000478 -0.002338 0.000606 0.000717 0.002202 31O 1dxy 0.005996 0.004287 -0.007792 0.001260 -0.001629 0.004010 31O 2dz2 0.017927 0.015562 0.046781 0.090462 -0.012731 -0.087596 31O 2dxz -0.046631 -0.029297 0.079091 -0.055855 -0.008700 -0.076703 31O 2dyz -0.022321 -0.054104 0.006817 -0.060463 0.065492 -0.126765 31O 2dx2y2 0.048030 0.051279 -0.060046 0.053726 0.077858 0.057280 31O 2dxy -0.021282 -0.036511 -0.159427 -0.121390 0.065491 0.061952 31O 1f0 0.007719 -0.011006 0.003590 0.011396 -0.008353 -0.012240 31O 1f+1 0.004023 -0.012764 -0.004350 -0.027449 0.012084 0.006886 31O 1f-1 0.005470 -0.006025 0.002354 -0.030162 0.000444 0.012689 31O 1f+2 -0.003276 -0.007979 0.001436 0.006720 -0.007014 -0.015075 31O 1f-2 -0.008349 0.011284 -0.006363 -0.002341 0.008048 0.011533 31O 1f+3 -0.003139 -0.011018 -0.003035 0.016160 -0.006368 -0.025522 31O 1f-3 0.011958 0.005129 0.002768 0.001512 0.001974 0.004712 32O 1s 0.019955 -0.001193 -0.020232 -0.031946 0.000416 -0.024356 32O 2s 0.065648 -0.004202 -0.066684 -0.107179 0.001036 -0.080635 32O 3s -0.366043 0.031246 0.374531 0.664801 0.004179 0.477518 32O 4s 0.538456 -0.053252 -0.550334 -0.985958 -0.036229 -0.609991 32O 5s -1.800265 0.014234 1.783024 1.800308 -0.083741 1.218696 32O 1pz -0.016961 0.001638 0.019223 -0.049004 0.021903 -0.039671 32O 1px 0.010458 0.001402 -0.048814 0.114504 -0.055005 0.144680 32O 1py 0.085817 -0.031321 -0.139911 -0.151146 -0.057695 -0.006762 32O 2pz -0.087225 -0.006129 0.064028 0.120638 -0.006036 0.174283 32O 2px 0.185785 -0.000104 -0.121235 -0.392596 0.126368 -0.379978 32O 2py -0.350639 0.049652 0.437647 0.443368 0.084909 0.160522 32O 3pz 0.008511 -0.046535 -0.034868 -0.262406 0.253512 0.084595 32O 3px -0.366408 0.014445 0.282328 0.398630 0.056563 0.209358 32O 3py -0.259481 -0.070219 0.181638 -0.040762 -0.227994 0.410971 32O 1dz2 0.004726 0.000709 -0.005312 -0.004211 -0.004539 -0.003238 32O 1dxz 0.006606 -0.002613 -0.006139 -0.008891 0.006744 -0.000057 32O 1dyz 0.000720 -0.001641 -0.001970 0.001240 0.002756 -0.002100 32O 1dx2y2 -0.009034 -0.000913 0.007270 0.007845 0.002657 0.000721 32O 1dxy -0.002305 -0.000267 0.005803 -0.001623 -0.000977 0.004811 32O 2dz2 -0.065587 0.015443 0.059880 0.033045 -0.012613 0.048465 32O 2dxz -0.000068 -0.021486 0.026839 0.016586 0.021761 0.014099 32O 2dyz -0.056923 -0.014287 0.034606 0.027629 0.054775 0.059033 32O 2dx2y2 -0.056401 -0.014028 0.034321 0.057012 0.003740 -0.011486 32O 2dxy 0.092890 -0.002972 -0.074966 -0.143996 0.016035 -0.065461 32O 1f0 -0.010595 -0.001276 0.011873 0.007980 -0.001482 0.011725 32O 1f+1 0.008214 -0.000109 -0.008320 -0.005806 0.003395 -0.007866 32O 1f-1 -0.012631 -0.003849 0.011477 0.007023 -0.003720 0.014473 32O 1f+2 0.003964 0.000128 -0.004530 -0.000818 -0.004380 -0.007304 32O 1f-2 -0.005297 0.002700 0.005168 0.002992 -0.004203 0.008071 32O 1f+3 -0.008120 -0.001026 0.006385 0.003643 0.000940 0.002283 32O 1f-3 0.005709 -0.001111 -0.001166 -0.002988 0.001053 0.000261 33O 1s -0.008609 -0.003837 0.024612 -0.010770 0.002417 -0.006594 33O 2s -0.029223 -0.015887 0.084450 -0.040999 0.007371 -0.023077 33O 3s 0.264801 0.181153 -0.575341 0.339441 -0.057563 0.091755 33O 4s -0.798638 -0.708581 0.807264 -0.857950 0.230637 0.163725 33O 5s -0.210438 -0.352285 -1.284404 0.779697 -0.256981 2.549570 33O 1pz 0.063456 0.001403 0.111418 -0.111993 -0.091147 -0.054824 33O 1px -0.038748 -0.004879 -0.093154 0.112056 -0.014764 0.176097 33O 1py -0.008614 -0.012773 -0.033220 -0.061685 -0.029078 0.048812 33O 2pz -0.332028 -0.191681 -0.263559 0.100641 0.114622 0.421189 33O 2px 0.285174 0.251397 0.241849 -0.102468 -0.066736 -0.660734 33O 2py -0.086918 -0.134331 0.102506 0.127391 0.188018 -0.051034 33O 3pz 0.120375 0.125727 -0.122620 -0.480139 -0.178154 0.341284 33O 3px 0.069865 0.157015 0.122462 0.059296 -0.141639 -0.845051 33O 3py -0.053681 -0.069242 -0.001079 -0.150282 0.198610 -0.152830 33O 1dz2 -0.000230 0.005605 -0.003595 0.004010 0.002231 0.001984 33O 1dxz -0.000064 -0.002126 0.013173 -0.007814 -0.006265 -0.009170 33O 1dyz -0.003623 0.003510 -0.005775 0.007813 0.004891 0.006856 33O 1dx2y2 -0.000315 -0.000055 -0.004983 0.008293 -0.002302 0.006246 33O 1dxy -0.001449 0.002197 -0.000810 0.003297 -0.001655 0.000923 33O 2dz2 0.037075 0.018191 0.028467 0.028609 -0.092813 -0.065040 33O 2dxz -0.073001 0.036626 0.138298 0.023912 0.044900 -0.140731 33O 2dyz -0.074814 -0.006601 0.023849 0.130754 0.037334 0.015846 33O 2dx2y2 0.013721 -0.013556 -0.097884 0.018743 0.041242 0.164649 33O 2dxy 0.001819 0.083104 -0.048281 -0.001626 -0.089248 0.066412 33O 1f0 0.009337 0.014940 -0.016563 -0.007159 -0.034071 0.003440 33O 1f+1 0.012434 -0.018241 0.019255 0.009699 0.024001 -0.022074 33O 1f-1 -0.008717 -0.009692 -0.003082 -0.003314 0.016185 0.012163 33O 1f+2 -0.011451 -0.004926 0.000317 -0.003203 -0.007332 0.009887 33O 1f-2 0.012680 0.040411 -0.011632 0.000415 -0.036995 -0.000370 33O 1f+3 -0.004124 -0.013984 0.003894 -0.003848 -0.005649 0.006136 33O 1f-3 0.015024 0.017007 -0.002734 -0.010442 -0.024737 0.000481 34O 1s 0.011763 -0.006685 -0.012932 -0.014142 -0.008478 -0.011396 34O 2s 0.037315 -0.022352 -0.044830 -0.050191 -0.031312 -0.040597 34O 3s -0.194403 0.099942 0.325912 0.387159 0.216041 0.235019 34O 4s -0.137393 0.183441 -0.526808 -0.937779 -0.273837 -0.129562 34O 5s -0.495909 0.705207 -0.017611 1.228303 0.355168 2.233553 34O 1pz -0.004889 0.099864 -0.034260 0.035001 -0.065839 0.025600 34O 1px 0.036669 -0.061934 -0.040591 -0.072531 -0.166646 -0.214166 34O 1py -0.062241 0.073563 0.043199 -0.058283 0.056511 -0.006549 34O 2pz -0.047907 -0.166655 -0.016776 -0.200408 0.151515 0.018786 34O 2px -0.340055 0.374170 -0.003558 0.010751 0.363116 0.758050 34O 2py 0.124768 -0.206451 -0.019319 0.045177 -0.101140 -0.051623 34O 3pz -0.034441 0.117600 -0.003680 -0.270069 0.082119 -0.117402 34O 3px -0.053630 0.279075 -0.114233 0.079440 -0.584328 0.545095 34O 3py -0.144153 -0.015008 -0.160283 -0.093336 0.303668 0.190999 34O 1dz2 0.001159 -0.004369 -0.003265 -0.005464 -0.012615 -0.010104 34O 1dxz 0.000618 0.001587 -0.000517 -0.003029 -0.000158 0.000660 34O 1dyz -0.003213 -0.004499 -0.000934 -0.002405 -0.004462 -0.006981 34O 1dx2y2 -0.005448 0.003363 0.005624 0.002372 0.006592 0.009841 34O 1dxy -0.000417 -0.004487 -0.008514 -0.002070 -0.005145 -0.006875 34O 2dz2 0.044657 -0.025891 -0.013081 -0.036318 -0.054826 -0.119919 34O 2dxz 0.005977 -0.031836 -0.070939 -0.121947 0.072817 -0.027181 34O 2dyz -0.075261 -0.033129 0.037131 -0.043639 -0.062121 -0.049720 34O 2dx2y2 -0.129215 0.066314 0.064040 0.032812 -0.030260 0.153205 34O 2dxy -0.014048 0.036265 0.020636 -0.081063 -0.032353 0.040569 34O 1f0 0.013048 -0.012991 0.004968 0.026858 -0.012120 -0.027002 34O 1f+1 0.012175 -0.012125 0.009963 0.002398 -0.007999 -0.010358 34O 1f-1 0.001880 0.004195 0.003266 0.014317 -0.001138 -0.000434 34O 1f+2 -0.024150 0.003501 -0.013765 -0.033812 0.011016 0.019045 34O 1f-2 0.017767 -0.002390 0.009185 0.030184 0.001629 -0.016950 34O 1f+3 0.010829 -0.000876 0.010475 0.032871 -0.010355 -0.016072 34O 1f-3 0.007877 0.019979 0.010955 0.024458 -0.009603 0.004179 35O 1s 0.013220 0.004217 -0.007807 0.001555 -0.000230 -0.014794 35O 2s 0.045157 0.010904 -0.026113 0.005439 -0.000682 -0.053172 35O 3s -0.246732 0.001873 0.176536 -0.028215 0.000224 0.337733 35O 4s -0.027769 -0.423832 -0.256337 -0.123888 -0.069867 -0.472526 35O 5s -1.096738 -0.822802 0.024543 0.585719 0.509528 2.575325 35O 1pz 0.034202 -0.011826 0.062269 0.056373 0.111962 0.033678 35O 1px 0.148110 0.077465 0.001824 0.039477 0.012797 -0.218304 35O 1py 0.013042 -0.096958 -0.078817 0.051175 -0.001118 -0.073809 35O 2pz -0.095687 -0.072337 -0.136269 -0.109612 -0.093088 0.010992 35O 2px -0.584686 -0.427000 0.025448 -0.064202 0.061696 0.653260 35O 2py -0.134032 0.019047 0.037131 -0.152562 -0.113428 0.314726 35O 3pz -0.159756 -0.074787 0.339249 0.111219 0.201461 -0.354209 35O 3px 0.014298 -0.361027 -0.140375 0.643705 0.059005 0.320935 35O 3py -0.099704 -0.091023 -0.162908 0.137784 -0.268297 0.089187 35O 1dz2 0.004248 0.002133 -0.002458 -0.001805 0.002515 -0.000042 35O 1dxz -0.008992 0.003359 0.006174 0.000536 0.000630 0.001047 35O 1dyz -0.008523 0.004282 0.000181 0.000777 -0.004177 0.009118 35O 1dx2y2 -0.006158 0.000403 0.002366 -0.001510 -0.000017 0.011574 35O 1dxy -0.014413 0.004621 0.003653 -0.003308 0.000499 0.012931 35O 2dz2 0.063346 0.069217 -0.044997 -0.064092 0.020109 0.001158 35O 2dxz 0.007323 -0.079497 0.081588 -0.046512 0.067128 -0.021411 35O 2dyz -0.022299 0.032113 -0.014909 -0.006448 0.047564 0.103119 35O 2dx2y2 -0.108284 -0.126156 0.090708 0.086680 0.077188 0.100681 35O 2dxy -0.076731 0.002791 0.004895 0.001554 -0.054476 0.159846 35O 1f0 0.015635 -0.000394 -0.001173 -0.009742 -0.018112 -0.006095 35O 1f+1 0.005157 -0.008680 0.006559 0.003132 0.010329 -0.008524 35O 1f-1 -0.008156 0.004831 0.009120 0.007460 0.014572 -0.003790 35O 1f+2 -0.014489 0.005193 0.009095 0.011556 0.041025 0.006639 35O 1f-2 -0.016949 -0.008839 0.002162 0.008644 0.013155 0.007732 35O 1f+3 0.001222 0.000740 -0.027504 -0.021039 -0.045491 0.019356 35O 1f-3 0.012839 0.015275 0.011308 0.009042 0.007300 -0.017600 462 463 464 465 466 467 3.00789 3.01037 3.02410 3.03051 3.03283 3.03656 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.007442 0.009239 0.003484 -0.003031 0.000980 0.004681 0Cu 2s 0.004693 0.001228 0.000452 -0.000465 0.000564 0.000412 0Cu 3s 0.109583 0.128337 0.048355 -0.042163 0.014359 0.064556 0Cu 4s -0.160905 -0.142469 -0.054509 0.050720 -0.019388 -0.078020 0Cu 5s 0.822500 0.069476 -0.015260 -0.113259 0.112447 0.126454 0Cu 6s -0.467535 0.325428 0.156193 -0.030936 -0.075609 -0.000159 0Cu 1pz 0.003953 0.008479 0.019573 -0.037824 0.016733 0.000778 0Cu 1px 0.002088 -0.035916 0.003154 0.011463 0.000995 -0.034979 0Cu 1py -0.013877 0.000980 -0.025339 -0.015237 -0.004306 0.009733 0Cu 2pz -0.016798 -0.034464 -0.076333 0.148871 -0.066702 -0.004228 0Cu 2px -0.009519 0.142947 -0.011714 -0.045573 -0.004256 0.138534 0Cu 2py 0.055947 -0.004432 0.099341 0.058552 0.017418 -0.038231 0Cu 3pz 0.036430 0.069834 0.130663 -0.262698 0.127877 0.016594 0Cu 3px 0.032672 -0.269771 0.013387 0.085925 0.012531 -0.255811 0Cu 3py -0.110580 0.011515 -0.171066 -0.093074 -0.034954 0.066979 0Cu 1dz2 -0.007577 -0.018252 0.054282 -0.039205 0.011879 0.026882 0Cu 1dxz -0.029840 0.033509 -0.015769 0.053864 0.017052 0.043282 0Cu 1dyz -0.011939 -0.007596 -0.009445 -0.006919 0.014457 0.029161 0Cu 1dx2y2 0.013969 -0.024356 -0.024767 0.003291 0.016349 0.034768 0Cu 1dxy 0.024142 -0.000297 0.063189 0.049002 0.013886 -0.011266 0Cu 2dz2 0.007537 0.016790 -0.053756 0.045651 -0.024923 -0.018610 0Cu 2dxz 0.028430 -0.032104 0.019873 -0.064686 -0.016692 -0.043344 0Cu 2dyz 0.016409 0.001576 0.021231 0.008878 -0.050955 -0.012238 0Cu 2dx2y2 -0.010113 0.021118 0.026788 -0.001784 -0.021058 -0.043192 0Cu 2dxy -0.021200 -0.004284 -0.070301 -0.052357 -0.029023 0.018466 0Cu 3dz2 0.015554 0.025300 -0.058893 -0.005887 0.078771 -0.068292 0Cu 3dxz 0.044750 -0.049662 -0.017264 0.005599 -0.017023 -0.057947 0Cu 3dyz -0.009864 0.017246 -0.014186 -0.008719 0.242427 -0.085127 0Cu 3dx2y2 -0.048899 0.051553 0.023694 -0.003679 0.022283 0.002852 0Cu 3dxy -0.045488 0.018005 -0.000746 -0.038184 0.089654 -0.019582 0Cu 4pz 0.123576 -0.121953 -0.318820 0.438142 -0.342704 -0.011135 0Cu 4px -0.341139 0.634948 0.026549 -0.214944 -0.108625 0.586763 0Cu 4py 0.239474 0.024762 0.252066 0.247032 0.005328 -0.109184 0Cu 4dz2 0.111814 0.079327 -0.254569 0.269088 -0.468480 -0.314575 0Cu 4dxz 0.688211 -0.115662 -0.173567 -0.217379 0.196234 -0.233516 0Cu 4dyz 0.104583 -0.102607 0.082304 0.307678 -1.806280 0.408543 0Cu 4dx2y2 -0.557136 0.216920 -0.053646 -0.112096 -0.274348 -0.177479 0Cu 4dxy -0.019090 0.108797 -0.313696 0.160565 -0.535505 0.032601 0Cu 1f0 -0.003863 -0.000893 0.000094 0.002644 -0.002727 0.001002 0Cu 1f+1 0.000459 0.002533 -0.001335 -0.001322 0.000303 0.000074 0Cu 1f-1 0.001324 0.002554 -0.001349 -0.001070 -0.000533 0.002645 0Cu 1f+2 -0.002274 0.001575 0.000552 0.001492 -0.001867 0.001855 0Cu 1f-2 -0.001914 0.002635 -0.001704 0.000278 0.003611 -0.000014 0Cu 1f+3 0.004946 0.001373 0.001997 -0.003236 0.001086 0.004517 0Cu 1f-3 -0.001156 0.001188 0.000174 0.000341 -0.002910 0.002985 1Cu 1s 0.005201 -0.009997 -0.003419 0.002962 0.000437 -0.005049 1Cu 2s 0.004470 -0.001797 -0.000376 0.000362 0.000580 -0.000694 1Cu 3s 0.078602 -0.139657 -0.047344 0.041043 0.006998 -0.070072 1Cu 4s -0.125770 0.159955 0.052317 -0.049268 -0.009911 0.085642 1Cu 5s 0.760058 -0.173370 0.029142 0.105978 0.059296 -0.163159 1Cu 6s -0.536283 -0.251907 -0.158141 0.041902 -0.071831 0.030368 1Cu 1pz 0.000046 0.009458 0.018462 -0.035237 -0.020153 0.005739 1Cu 1px -0.013090 -0.034487 0.003051 0.012079 -0.010733 -0.033832 1Cu 1py 0.012810 -0.000541 -0.025963 -0.016772 0.005485 0.007485 1Cu 2pz 0.000768 -0.038546 -0.071970 0.138707 0.079749 -0.024038 1Cu 2px 0.053228 0.137087 -0.011355 -0.048083 0.042722 0.133814 1Cu 2py -0.051855 0.001765 0.102007 0.064919 -0.022133 -0.029148 1Cu 3pz -0.005628 0.078474 0.122671 -0.244791 -0.147601 0.054271 1Cu 3px -0.114283 -0.256673 0.013040 0.091462 -0.082112 -0.245025 1Cu 3py 0.104114 -0.001332 -0.177440 -0.107155 0.043754 0.048957 1Cu 1dz2 -0.007233 0.019595 -0.052999 0.038037 0.011097 -0.027991 1Cu 1dxz -0.037054 -0.027901 0.017456 -0.054494 -0.002642 -0.042782 1Cu 1dyz -0.010603 0.009060 0.010343 0.005432 0.005789 -0.032176 1Cu 1dx2y2 0.018382 0.023130 0.027916 -0.002995 0.003829 -0.035272 1Cu 1dxy 0.021372 -0.002066 -0.063831 -0.052872 0.012315 0.006957 1Cu 2dz2 0.006826 -0.018142 0.051538 -0.042628 -0.026481 0.023303 1Cu 2dxz 0.034906 0.026578 -0.021602 0.065118 0.004739 0.042191 1Cu 2dyz 0.014684 -0.003739 -0.024502 -0.002703 -0.045033 0.025206 1Cu 2dx2y2 -0.013191 -0.020562 -0.030581 0.001552 -0.006337 0.044130 1Cu 2dxy -0.017203 0.006037 0.070021 0.058234 -0.028605 -0.010134 1Cu 3dz2 0.015382 -0.027348 0.064834 -0.004012 0.088556 0.045165 1Cu 3dxz 0.055290 0.042440 0.016607 -0.003986 -0.006671 0.061124 1Cu 3dyz -0.007106 -0.015963 0.030821 -0.020957 0.253991 0.020882 1Cu 3dx2y2 -0.058193 -0.044495 -0.022944 0.000271 0.028085 -0.008424 1Cu 3dxy -0.047665 -0.011818 0.007583 0.028234 0.096786 -0.003342 1Cu 4pz -0.180323 -0.112759 -0.283712 0.412337 0.381206 -0.071197 1Cu 4px 0.515324 0.569756 0.033089 -0.235025 0.245077 0.541981 1Cu 4py -0.224099 0.059093 0.265246 0.265238 -0.012667 -0.086757 1Cu 4dz2 0.123488 -0.087107 0.229280 -0.199048 -0.415339 0.433947 1Cu 4dxz 0.731399 0.019442 0.178335 0.171771 0.258291 0.157863 1Cu 4dyz 0.140599 0.091156 -0.208533 -0.077454 -1.851816 0.059489 1Cu 4dx2y2 -0.596205 -0.135501 0.028879 0.137128 -0.202579 0.243102 1Cu 4dxy -0.029225 -0.108209 0.277905 -0.101318 -0.552158 0.119200 1Cu 1f0 0.003428 -0.001494 -0.000036 0.002048 0.002986 0.000005 1Cu 1f+1 0.000136 0.002590 -0.001413 -0.001511 -0.000294 0.000183 1Cu 1f-1 -0.000758 0.002815 -0.001568 -0.001681 0.001099 0.002381 1Cu 1f+2 0.002845 0.001068 0.000429 0.001276 0.002525 0.001037 1Cu 1f-2 0.002468 0.002319 -0.002409 0.000283 -0.003300 0.000596 1Cu 1f+3 -0.004112 0.002101 0.002162 -0.003049 -0.000133 0.004821 1Cu 1f-3 0.001585 0.000950 0.000212 -0.000351 0.003745 0.002110 2C 1s -0.008262 -0.007140 -0.005139 -0.035191 -0.021854 0.002382 2C 2s -0.020993 -0.019958 -0.013027 -0.100766 -0.059320 0.006378 2C 3s -0.140016 -0.037925 -0.145240 0.105313 -0.059892 0.083341 2C 4s 1.434988 0.573019 1.196160 1.640370 1.545097 -0.490024 2C 5s -0.596435 -0.261788 -0.224179 -1.121708 -0.968257 -0.036307 2C 1pz -0.060372 -0.024054 -0.039049 -0.037528 -0.083299 0.036582 2C 1px -0.042075 -0.022836 -0.015591 0.001320 -0.000439 -0.025195 2C 1py -0.047624 -0.023139 -0.045379 -0.011596 -0.047637 0.021599 2C 2pz 0.152937 -0.129022 0.318578 -0.985905 -0.738564 0.033050 2C 2px 0.136631 0.001308 -0.171500 -0.265048 -0.194287 -0.132830 2C 2py 0.511485 -0.112792 0.491873 -0.620962 -0.405694 -0.230172 2C 3pz -0.053165 0.033758 -0.046059 -0.029978 -0.042155 -0.068572 2C 3px -0.006451 -0.021472 0.117828 0.091425 -0.061358 0.134664 2C 3py 0.032027 -0.051193 0.113672 -0.033924 -0.038918 -0.082308 2C 1dz2 -0.055483 0.038542 0.055965 -0.013425 -0.026364 0.024689 2C 1dxz 0.013335 -0.059406 -0.104548 -0.011003 -0.020253 -0.020179 2C 1dyz 0.001231 -0.047757 -0.054070 -0.110263 -0.044595 0.001571 2C 1dx2y2 -0.010461 -0.040380 0.015492 0.052643 0.018051 -0.092518 2C 1dxy 0.017148 0.038971 0.062810 -0.017026 -0.022887 0.010884 2C 2dz2 0.089577 -0.080774 0.084109 -0.374813 -0.232613 -0.021442 2C 2dxz 0.277778 -0.048027 0.222277 -0.254682 -0.102118 0.016571 2C 2dyz -0.055204 -0.006165 0.044142 -0.314227 -0.432931 -0.055440 2C 2dx2y2 -0.148653 0.143878 -0.216663 0.168211 0.051629 0.086285 2C 2dxy -0.243151 -0.120561 -0.145720 -0.006052 -0.112572 0.125885 2C 1f0 0.091968 -0.008105 0.051510 -0.031349 -0.020839 -0.036148 2C 1f+1 0.042113 -0.059773 0.040992 -0.094092 -0.048573 0.012315 2C 1f-1 -0.053877 -0.034768 -0.061817 -0.094874 -0.147564 -0.064664 2C 1f+2 0.066737 0.004386 0.016402 0.034584 0.098963 -0.044329 2C 1f-2 -0.012395 0.040922 0.106852 0.049385 0.040769 0.114847 2C 1f+3 -0.096228 0.001013 0.042919 -0.138507 -0.142561 0.094732 2C 1f-3 0.050260 0.035936 0.016254 0.093564 0.077763 0.004337 3C 1s -0.012442 0.001539 0.031103 -0.004841 0.010719 -0.022892 3C 2s -0.032285 0.002513 0.089108 -0.012345 0.028843 -0.064372 3C 3s -0.175723 0.159318 -0.156436 -0.150629 -0.013236 -0.054430 3C 4s 1.871367 -1.016687 -1.212078 1.186675 -0.394603 1.536081 3C 5s -0.874368 0.563904 1.117038 -0.182327 0.221497 -0.660522 3C 1pz -0.066325 0.064759 -0.001856 -0.045744 0.026386 -0.040270 3C 1px -0.008421 -0.010740 -0.011691 -0.005862 0.007102 -0.045144 3C 1py 0.091570 -0.040643 -0.016244 0.041904 -0.037126 0.058133 3C 2pz 0.392385 -0.420295 0.466471 0.524381 0.391759 -0.341494 3C 2px 0.275483 -0.345590 0.554323 0.222085 0.435870 0.052815 3C 2py -0.131092 0.331048 -0.995920 -0.225703 -0.679677 0.564307 3C 3pz 0.041026 -0.043175 0.097323 0.126651 -0.053209 0.102598 3C 3px -0.075147 0.132374 -0.030621 0.027859 0.030542 -0.245583 3C 3py 0.069082 -0.100700 -0.056832 0.003895 0.001171 -0.072835 3C 1dz2 0.048438 -0.033943 -0.020097 -0.038419 -0.038032 -0.043054 3C 1dxz -0.044685 0.121485 0.032791 -0.082620 0.040524 -0.091701 3C 1dyz 0.022513 -0.017708 -0.090310 0.008119 -0.065277 0.081642 3C 1dx2y2 0.044162 -0.045868 -0.007816 0.035027 -0.027848 0.051993 3C 1dxy -0.056265 0.153892 -0.026516 0.001096 0.090061 -0.053827 3C 2dz2 0.106382 0.002259 0.026182 0.103025 0.049870 0.111289 3C 2dxz 0.185674 -0.304438 0.035910 0.258790 -0.025013 -0.105810 3C 2dyz 0.196243 -0.022118 -0.276848 0.023476 -0.272287 0.150105 3C 2dx2y2 -0.294293 0.255226 -0.425312 -0.247840 -0.274074 0.227865 3C 2dxy 0.062175 -0.029068 -0.302148 -0.037125 -0.318541 0.148795 3C 1f0 0.129436 -0.079863 -0.082828 0.023502 -0.089783 0.086021 3C 1f+1 0.055466 0.043868 -0.136196 -0.002934 -0.064282 0.082377 3C 1f-1 0.090755 0.033639 -0.099609 0.069313 -0.072000 -0.045741 3C 1f+2 -0.025350 0.094360 -0.056168 -0.008093 -0.062190 -0.077115 3C 1f-2 0.107199 -0.100171 -0.009125 0.026224 -0.043918 0.146564 3C 1f+3 0.023337 -0.046200 0.013979 0.029974 0.030110 -0.020067 3C 1f-3 -0.041777 0.060437 -0.126929 -0.046109 -0.104859 0.070114 4C 1s -0.006168 -0.002926 -0.003429 -0.004535 -0.008365 -0.000011 4C 2s -0.021224 -0.010181 -0.012136 -0.017067 -0.027607 0.000160 4C 3s -0.212932 0.241348 0.050903 0.292007 -0.171002 -0.092780 4C 4s 1.289811 -0.809379 -0.182070 -0.856101 1.873397 0.302382 4C 5s 0.480284 -0.061787 0.297229 -0.119833 3.326354 -0.178542 4C 1pz -0.108750 -0.009992 -0.079476 -0.050669 -0.092230 0.029545 4C 1px -0.044898 0.055749 -0.048813 -0.012189 -0.022844 -0.008062 4C 1py -0.085374 0.005134 -0.034308 -0.050608 -0.088808 0.000368 4C 2pz 1.078788 -0.108953 0.786665 -0.660522 0.197956 -0.176258 4C 2px 0.412621 -0.499803 0.105827 -0.295100 0.111065 0.086337 4C 2py 0.846415 -0.226035 0.416337 -0.429451 0.287292 -0.041016 4C 3pz -0.063148 -0.156842 0.346360 -0.433003 1.152293 -0.199366 4C 3px 0.027417 -0.015084 -0.295869 -0.360029 0.203861 -0.477513 4C 3py -0.032932 0.033226 -0.027767 -0.264410 0.879444 -0.140298 4C 1dz2 -0.207372 -0.006991 -0.008524 -0.092570 -0.233857 0.137070 4C 1dxz 0.017209 -0.061188 -0.122536 -0.004154 -0.007978 -0.152470 4C 1dyz -0.035489 -0.141003 -0.081983 -0.331567 -0.245124 -0.107453 4C 1dx2y2 -0.182903 -0.037639 -0.200419 0.153455 -0.009849 -0.186503 4C 1dxy -0.089808 0.194197 0.129325 -0.046471 -0.196422 0.199026 4C 2dz2 -0.196609 0.138818 -0.232452 0.197626 0.220013 -0.268875 4C 2dxz -0.339098 -0.081818 -0.093576 0.002427 -0.170448 0.345087 4C 2dyz -0.085401 0.084094 -0.001314 0.408457 0.491974 0.171940 4C 2dx2y2 0.711759 -0.102144 0.499482 -0.372778 0.254441 0.366653 4C 2dxy 0.479025 -0.380607 -0.155287 -0.118204 0.369359 -0.199421 4C 1f0 -0.069642 -0.056948 -0.082808 0.033313 -0.053837 -0.168322 4C 1f+1 -0.125101 0.071013 0.033573 0.027829 -0.096476 0.065633 4C 1f-1 -0.045740 0.026466 0.058042 0.046367 -0.108657 0.046752 4C 1f+2 0.146447 0.015036 0.090140 -0.030089 0.076687 0.052190 4C 1f-2 -0.026717 -0.064143 -0.056340 -0.049484 -0.056153 -0.045836 4C 1f+3 0.023511 -0.023646 -0.113774 0.060820 0.056458 -0.151903 4C 1f-3 -0.116600 0.022768 -0.087561 -0.058772 -0.078591 -0.071932 5C 1s -0.007778 0.002314 0.004819 -0.002944 0.005054 -0.004097 5C 2s -0.026862 0.008758 0.017199 -0.010341 0.015484 -0.015387 5C 3s -0.179647 0.006354 -0.040944 0.050116 0.260495 0.398613 5C 4s 1.308512 -0.171184 -0.264037 -0.206245 -2.134496 -1.249533 5C 5s 0.801628 -0.527436 -0.588011 0.340036 -3.088264 0.009121 5C 1pz -0.083055 0.038843 0.024209 -0.012323 0.018490 -0.050251 5C 1px -0.064910 0.039199 0.085111 -0.049897 0.065250 0.041446 5C 1py 0.132365 -0.068732 -0.040816 0.083758 -0.018700 0.049547 5C 2pz 0.770833 -0.383027 0.330462 0.338071 0.015982 -0.264570 5C 2px 0.497628 -0.627041 -0.138484 0.370988 -0.155654 -0.078501 5C 2py -1.207462 0.750720 -0.563492 -0.742298 -0.105547 0.459163 5C 3pz -0.036304 0.241453 -0.025432 -0.016483 -0.947072 -0.235879 5C 3px 0.058032 -0.291419 0.351890 0.167602 -0.350786 0.662407 5C 3py 0.036933 -0.193785 -0.204896 -0.345025 1.513153 0.309736 5C 1dz2 0.362035 -0.349233 -0.005654 0.132111 -0.099712 0.026112 5C 1dxz -0.040353 0.291667 0.034762 -0.000396 -0.022478 -0.230204 5C 1dyz 0.112976 0.033246 -0.261293 -0.002091 -0.171911 0.190099 5C 1dx2y2 0.101843 -0.029191 -0.018466 0.028172 -0.045018 0.130595 5C 1dxy -0.072332 0.260106 -0.267803 -0.021540 -0.188136 0.001465 5C 2dz2 -0.641474 0.477804 -0.003983 -0.170674 0.265235 0.046425 5C 2dxz -0.340970 -0.214287 -0.019180 -0.184378 0.070523 0.582765 5C 2dyz -0.180233 -0.130230 0.315322 0.038021 0.448548 -0.092393 5C 2dx2y2 0.587590 -0.407889 -0.066337 0.289120 -0.025359 -0.246771 5C 2dxy 0.372233 -0.366380 0.565843 0.144368 0.490910 -0.048796 5C 1f0 -0.087687 0.134781 -0.005081 -0.046967 -0.049461 -0.092709 5C 1f+1 -0.046016 -0.120963 0.167769 -0.030203 0.067354 0.091876 5C 1f-1 0.055211 -0.104159 0.022077 0.051551 0.002538 0.022414 5C 1f+2 0.090829 -0.087649 0.010088 -0.009928 -0.075283 0.113492 5C 1f-2 0.065195 0.068062 -0.007509 0.023765 -0.034555 -0.087753 5C 1f+3 -0.224229 0.215915 -0.010594 -0.049517 0.047357 -0.021367 5C 1f-3 0.114964 0.009798 -0.039679 0.008829 -0.092496 -0.080712 6C 1s -0.008072 -0.000978 -0.004415 0.002162 0.006732 0.002752 6C 2s -0.027958 -0.004016 -0.015814 0.007934 0.021751 0.011203 6C 3s -0.204906 0.002882 0.036841 -0.085452 0.124954 -0.453635 6C 4s 1.442237 0.039753 0.224176 0.506446 -1.660062 1.764821 6C 5s 0.950751 0.396022 0.385848 0.053992 -3.041495 0.780850 6C 1pz 0.088028 0.023883 0.020768 -0.011688 -0.036670 -0.045960 6C 1px 0.078475 0.026197 0.077384 -0.041357 -0.060074 0.055777 6C 1py -0.142356 -0.044680 -0.033901 0.083264 0.047502 0.047395 6C 2pz -0.839211 -0.244702 0.343427 0.350472 -0.039803 -0.222252 6C 2px -0.580530 -0.532475 -0.111610 0.347354 0.210397 -0.124936 6C 2py 1.326384 0.529980 -0.586939 -0.768197 0.122215 0.375480 6C 3pz 0.079328 0.217612 0.014354 -0.143993 0.845664 -0.475920 6C 3px -0.063603 -0.298702 0.377428 0.123338 0.500610 0.538257 6C 3py -0.084475 -0.173427 -0.282428 -0.140627 -1.403885 0.697206 6C 1dz2 0.412018 0.286372 -0.002845 -0.120019 -0.122526 0.005120 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2pz 0.086380 0.010773 0.074240 -0.004627 -0.057217 0.101762 32O 2px -0.128330 -0.046993 -0.111936 0.044267 -0.089265 -0.133838 32O 2py 0.278324 0.232940 0.049502 -0.088935 0.043923 0.238286 32O 3pz 0.025658 -0.066714 0.025826 -0.013358 -0.390055 -0.025654 32O 3px 0.277263 0.172466 0.063656 -0.052674 -0.120558 0.055593 32O 3py 0.067120 0.056114 0.202746 -0.159188 0.138754 0.289708 32O 1dz2 -0.004021 -0.001647 -0.005985 0.002354 0.000111 -0.008067 32O 1dxz -0.002661 -0.003498 -0.001846 0.000174 -0.003699 -0.005558 32O 1dyz -0.002594 -0.000442 -0.000744 -0.000085 -0.001139 -0.002539 32O 1dx2y2 0.003883 0.006867 0.001351 -0.001817 -0.001794 0.001257 32O 1dxy 0.005344 0.002815 -0.000127 -0.003033 0.002206 0.002004 32O 2dz2 0.031847 0.017812 0.020061 -0.000816 -0.029823 0.049412 32O 2dxz -0.001931 0.011757 0.012488 -0.018310 0.035303 0.028048 32O 2dyz 0.032139 0.008731 0.029117 -0.018882 -0.095095 0.034660 32O 2dx2y2 0.008464 0.037662 0.007404 -0.012885 0.004188 -0.000089 32O 2dxy -0.021083 -0.038597 -0.041114 0.018379 -0.057133 -0.085269 32O 1f0 0.004147 0.007478 0.003363 -0.004349 0.002845 0.009752 32O 1f+1 -0.002383 -0.004012 -0.002009 0.002700 0.000070 -0.006779 32O 1f-1 0.007420 0.004078 0.007279 -0.004543 -0.002858 0.011659 32O 1f+2 -0.000852 -0.001327 -0.003136 0.001901 -0.001532 -0.004566 32O 1f-2 0.004666 0.001242 0.004992 -0.002510 0.013128 0.006079 32O 1f+3 0.005774 0.005191 0.001595 -0.002615 0.001029 0.001495 32O 1f-3 0.001040 -0.000572 -0.005421 -0.000722 -0.005345 -0.003189 33O 1s 0.000150 0.005505 -0.002713 0.000282 -0.013220 0.009585 33O 2s 0.000157 0.019435 -0.007940 0.001737 -0.046861 0.032875 33O 3s 0.073022 -0.157301 0.015474 -0.028147 0.392950 -0.244770 33O 4s -0.539278 0.401177 0.184528 0.161328 -0.905555 0.385205 33O 5s -0.842808 -0.136830 0.530676 -0.805614 -0.523464 0.253097 33O 1pz 0.031905 0.080499 0.042873 0.010148 -0.061132 0.143988 33O 1px -0.121529 0.076033 0.093586 -0.057845 0.003605 0.087500 33O 1py 0.062942 -0.097471 0.061121 -0.041373 0.026301 -0.023173 33O 2pz -0.320956 -0.078045 0.076396 -0.051922 -0.039290 -0.142121 33O 2px 0.498958 -0.198373 -0.272868 0.060985 0.246679 -0.164793 33O 2py -0.181256 0.139416 -0.140845 -0.008166 -0.087278 -0.023444 33O 3pz 0.164470 0.127617 0.193125 0.070308 -0.447612 0.533228 33O 3px -0.119780 0.094397 0.190125 0.289614 0.652325 0.142371 33O 3py 0.025829 -0.235638 -0.077448 0.035270 0.072834 -0.192807 33O 1dz2 -0.005039 -0.004800 -0.001381 0.005131 0.000899 0.000817 33O 1dxz 0.003561 0.001254 -0.001214 0.004088 -0.000951 0.003874 33O 1dyz -0.005116 -0.002195 0.002620 0.004385 -0.001862 0.001577 33O 1dx2y2 -0.006410 -0.004625 -0.000766 -0.001130 -0.004481 -0.001034 33O 1dxy 0.003908 0.003086 -0.002313 0.000359 -0.003582 -0.001288 33O 2dz2 -0.048558 0.004795 0.016966 0.071501 -0.007766 0.102387 33O 2dxz 0.031444 0.007257 -0.070625 0.017872 0.050873 -0.031143 33O 2dyz -0.037834 -0.020005 -0.024824 -0.009962 -0.011845 -0.010174 33O 2dx2y2 -0.045628 -0.056600 -0.013375 -0.028729 -0.076589 -0.051227 33O 2dxy 0.019354 0.023344 0.048989 0.039946 -0.034874 0.071117 33O 1f0 0.006188 0.007115 0.015505 -0.021032 0.021058 0.023395 33O 1f+1 0.000679 -0.001846 -0.015348 0.017145 -0.015955 -0.015701 33O 1f-1 -0.009699 -0.008120 0.004035 -0.000462 -0.009487 -0.001103 33O 1f+2 -0.011538 0.008084 0.001778 0.005743 -0.011106 0.007511 33O 1f-2 0.017116 0.024855 0.011850 0.021335 0.012791 0.021610 33O 1f+3 -0.010185 0.010054 0.009012 0.014789 -0.017584 0.007519 33O 1f-3 0.014015 0.020340 0.008448 0.014226 0.004382 0.013997 34O 1s -0.009631 0.000486 -0.006160 -0.004010 0.013615 -0.009627 34O 2s -0.035574 0.000928 -0.021417 -0.012624 0.047783 -0.032400 34O 3s 0.358739 0.021587 0.195976 0.053421 -0.382275 0.263197 34O 4s -1.097294 -0.180146 -0.671702 0.124635 0.826250 -0.683395 34O 5s -1.104231 -0.806685 0.727693 0.192326 0.451564 -0.227715 34O 1pz 0.020728 0.021096 0.076824 0.069152 -0.029808 0.013485 34O 1px 0.036801 0.086222 0.011187 -0.030085 0.030883 0.047677 34O 1py 0.144492 0.166942 -0.053370 0.012003 -0.020330 -0.074168 34O 2pz 0.017720 0.042674 -0.126474 -0.113409 0.008659 -0.148222 34O 2px -0.572899 -0.289530 -0.208857 0.183711 0.175864 -0.304388 34O 2py -0.070159 -0.189490 0.072009 -0.076001 0.043200 0.171408 34O 3pz 0.237499 0.301844 -0.063708 0.052145 -0.289456 -0.028036 34O 3px -0.235239 -0.231694 0.275296 -0.009324 0.803227 -0.276315 34O 3py 0.233068 0.396200 -0.083094 -0.029168 -0.011326 -0.462272 34O 1dz2 0.001559 -0.005275 -0.000792 0.002912 -0.003389 -0.001890 34O 1dxz -0.001659 -0.000786 -0.000248 -0.000167 0.000723 0.004007 34O 1dyz -0.000537 0.001584 0.004120 -0.001946 -0.003612 0.000666 34O 1dx2y2 0.001974 -0.003050 0.002298 0.000662 0.000569 -0.005011 34O 1dxy -0.003186 -0.001207 0.002886 0.001935 0.003324 -0.001507 34O 2dz2 0.047061 -0.039312 -0.023124 0.018862 -0.025289 -0.006084 34O 2dxz 0.063544 0.084397 -0.040713 -0.005186 -0.051714 -0.100301 34O 2dyz -0.000476 -0.004852 0.031452 -0.012495 -0.032468 0.046288 34O 2dx2y2 -0.031754 -0.038090 0.061238 0.019802 0.059638 -0.021450 34O 2dxy 0.090127 0.058457 -0.016603 -0.002624 0.033450 -0.122139 34O 1f0 -0.012803 -0.026180 -0.006258 -0.000128 0.006889 0.014618 34O 1f+1 0.026306 0.010090 0.002366 -0.006646 -0.010983 0.007712 34O 1f-1 -0.009720 -0.012285 0.011108 -0.000925 -0.008402 -0.002754 34O 1f+2 0.013655 0.031570 0.016331 -0.001848 -0.014976 -0.025131 34O 1f-2 -0.001069 -0.014487 0.002442 -0.000452 -0.009732 0.005047 34O 1f+3 0.001405 -0.025850 0.027236 0.001023 -0.017226 0.013457 34O 1f-3 -0.015472 -0.016621 0.015165 0.007653 -0.015233 -0.009262 35O 1s -0.007497 0.002764 -0.003225 0.005140 -0.006496 0.003528 35O 2s -0.027938 0.009764 -0.010068 0.018139 -0.022659 0.012567 35O 3s 0.290184 -0.046437 0.030879 -0.122490 0.187815 -0.131232 35O 4s -0.950387 -0.124670 0.228456 0.132442 -0.294294 0.499458 35O 5s -0.960114 -0.530604 -0.151046 -1.150419 -1.345736 -0.014840 35O 1pz -0.056994 -0.041249 -0.148379 -0.011474 -0.034575 -0.099495 35O 1px 0.042660 0.066726 -0.053091 0.101398 -0.010297 0.003938 35O 1py -0.058961 0.077343 0.065398 -0.019802 0.002293 -0.037704 35O 2pz 0.013623 0.033185 0.254605 -0.006740 0.015119 0.133355 35O 2px -0.486182 -0.252996 0.190274 -0.256267 -0.168199 0.142971 35O 2py -0.114325 -0.184305 0.039515 -0.064299 -0.051413 0.237385 35O 3pz -0.129886 0.042327 -0.326751 0.221222 0.016847 -0.317713 35O 3px -0.522753 -0.225720 -0.240730 -0.265970 -0.994478 -0.020237 35O 3py -0.184222 0.086705 0.169077 -0.183963 -0.037428 0.181341 35O 1dz2 0.001113 0.006159 -0.000870 0.006966 -0.001972 -0.000478 35O 1dxz 0.001028 0.003231 -0.000797 -0.003043 0.006049 0.003629 35O 1dyz -0.000057 -0.003599 0.000259 0.003342 -0.001852 -0.000331 35O 1dx2y2 0.002185 -0.001703 0.002038 -0.003984 -0.002057 0.003551 35O 1dxy 0.002296 0.001987 -0.002047 -0.005909 -0.001438 0.001000 35O 2dz2 0.050270 0.033869 -0.006204 0.072266 0.013569 -0.007636 35O 2dxz -0.018336 0.060678 -0.036240 0.058300 -0.031975 -0.037542 35O 2dyz 0.017778 -0.007856 -0.023710 0.059271 -0.085058 -0.041310 35O 2dx2y2 -0.093170 0.003035 -0.045316 -0.018125 -0.097834 -0.041872 35O 2dxy -0.028119 0.031014 0.042375 -0.070987 -0.042891 0.083026 35O 1f0 0.005188 0.006899 0.001457 0.012521 -0.001531 0.006657 35O 1f+1 0.006936 -0.000200 -0.010036 -0.013255 0.003394 -0.010864 35O 1f-1 0.004885 -0.008785 -0.014808 0.011631 -0.003664 -0.017680 35O 1f+2 0.007069 -0.014654 -0.016119 -0.016079 0.004374 -0.016504 35O 1f-2 -0.013227 -0.006080 -0.003925 -0.014456 0.000095 -0.005221 35O 1f+3 -0.002074 0.024461 0.031660 -0.026621 0.022452 0.026791 35O 1f-3 0.018922 -0.000225 -0.013651 0.008447 0.008626 -0.014820 468 469 470 471 472 473 3.05995 3.06357 3.06774 3.07228 3.07918 3.10081 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.002470 0.000015 0.000814 0.000670 0.000367 -0.005702 0Cu 2s -0.002277 -0.000482 -0.000413 -0.000857 -0.000006 0.003202 0Cu 3s -0.037735 -0.000619 0.010372 0.007684 0.004997 -0.072638 0Cu 4s 0.045505 0.004786 -0.010979 -0.001864 -0.005557 0.038747 0Cu 5s 0.541296 0.053210 0.134685 0.163732 0.016676 -0.225910 0Cu 6s 0.220593 -0.074757 -0.014108 -0.084682 -0.032882 0.052478 0Cu 1pz 0.014715 -0.001214 -0.013808 -0.008742 -0.007453 0.018618 0Cu 1px -0.047270 0.009880 0.012035 0.017116 -0.001265 -0.067530 0Cu 1py -0.004733 0.005662 0.002248 0.008185 0.000806 -0.007424 0Cu 2pz -0.058324 0.006500 0.055940 0.036223 0.030013 -0.072059 0Cu 2px 0.187959 -0.037889 -0.047299 -0.066626 0.005141 0.265983 0Cu 2py 0.018660 -0.024363 -0.006040 -0.032578 -0.003079 0.028695 0Cu 3pz 0.106282 -0.019929 -0.111143 -0.072959 -0.059708 0.120655 0Cu 3px -0.346977 0.060968 0.081148 0.112870 -0.010832 -0.470507 0Cu 3py -0.032341 0.056030 -0.003410 0.062385 0.005078 -0.045390 0Cu 1dz2 -0.000861 0.028849 0.007533 -0.055464 -0.022476 -0.005519 0Cu 1dxz 0.001294 0.018948 0.024331 -0.015745 -0.012362 0.027409 0Cu 1dyz -0.005291 -0.023667 -0.023149 0.043635 -0.014960 -0.002435 0Cu 1dx2y2 -0.000965 0.037346 0.020061 -0.019687 -0.017551 -0.020879 0Cu 1dxy 0.014369 -0.022187 0.015208 -0.011805 -0.010152 0.016865 0Cu 2dz2 0.002934 -0.035481 -0.007033 0.065816 0.018389 0.008056 0Cu 2dxz 0.000772 -0.023930 -0.029005 0.017538 0.017304 -0.029407 0Cu 2dyz 0.006874 0.021324 0.033801 -0.054820 -0.010759 0.003317 0Cu 2dx2y2 -0.002470 -0.045063 -0.023328 0.023737 0.018466 0.019724 0Cu 2dxy -0.017927 0.024447 -0.018345 0.011735 0.001488 -0.020700 0Cu 3dz2 0.031541 0.015344 0.002763 -0.015614 -0.001379 -0.019450 0Cu 3dxz 0.046412 0.015291 0.007820 0.022947 -0.007719 -0.022393 0Cu 3dyz 0.007745 0.075709 -0.026366 -0.026517 0.035129 -0.015206 0Cu 3dx2y2 -0.066811 0.017139 -0.025248 -0.011975 -0.002652 0.041368 0Cu 3dxy -0.027471 0.021386 0.016756 0.000928 0.011279 -0.000726 0Cu 4pz -0.199840 -0.544450 0.120885 -0.356123 0.165453 -0.508727 0Cu 4px 0.594867 -0.361025 -0.028034 -0.353805 0.037472 0.918512 0Cu 4py -0.017572 0.209725 -0.761657 -0.314802 -0.027320 -0.021535 0Cu 4dz2 0.078523 0.169188 0.409577 0.001829 -0.015430 -0.258475 0Cu 4dxz 0.006129 0.112385 -0.081136 0.110813 -0.054530 -0.690651 0Cu 4dyz 0.096657 0.083499 0.553411 -0.348090 0.482469 0.021374 0Cu 4dx2y2 -0.067637 -0.081885 -0.193632 -0.392945 -0.096460 0.606564 0Cu 4dxy -0.065825 0.204326 0.090414 -0.137315 0.048343 0.228210 0Cu 1f0 -0.002186 0.001761 0.000335 0.001686 0.000743 0.001527 0Cu 1f+1 0.001991 -0.000322 0.000372 -0.000354 0.000230 0.000149 0Cu 1f-1 0.000561 0.001601 -0.004916 0.001217 -0.001566 -0.000086 0Cu 1f+2 0.003847 0.001736 0.003566 0.003429 0.000352 0.003315 0Cu 1f-2 0.001740 0.004763 -0.001542 0.000327 0.000715 0.000258 0Cu 1f+3 0.003536 -0.002049 0.000551 -0.001518 0.000293 0.000220 0Cu 1f-3 0.002958 0.000007 -0.000584 0.001156 -0.000178 -0.000929 1Cu 1s 0.001855 0.000038 0.001071 0.000535 -0.000102 -0.005143 1Cu 2s 0.002010 -0.000614 -0.000462 -0.000969 0.000002 0.003209 1Cu 3s 0.028866 -0.000536 0.013801 0.005636 -0.001397 -0.064988 1Cu 4s -0.033927 0.004936 -0.014350 0.000435 0.001301 0.030723 1Cu 5s -0.593391 0.080870 0.141702 0.169391 0.033751 -0.200841 1Cu 6s -0.198243 -0.065373 -0.009351 -0.101931 0.011051 0.084506 1Cu 1pz 0.015837 -0.000266 0.012294 0.007516 -0.007008 -0.016815 1Cu 1px -0.045711 -0.007261 -0.010131 -0.016119 -0.004300 0.071659 1Cu 1py -0.005846 -0.004544 -0.004125 -0.009736 0.000020 0.006538 1Cu 2pz -0.062913 -0.000593 -0.049928 -0.031382 0.028029 0.064960 1Cu 2px 0.181672 0.027479 0.039714 0.062655 0.017033 -0.282451 1Cu 2py 0.023314 0.019980 0.013522 0.038760 0.000008 -0.025111 1Cu 3pz 0.115446 0.008759 0.100008 0.064363 -0.054965 -0.108005 1Cu 3px -0.334206 -0.041687 -0.066908 -0.105446 -0.031637 0.501483 1Cu 3py -0.042721 -0.048421 -0.010616 -0.073954 -0.000467 0.038192 1Cu 1dz2 0.001591 0.028804 0.009219 -0.054509 0.016900 -0.003775 1Cu 1dxz 0.001907 0.020647 0.024612 -0.017143 0.009951 0.028862 1Cu 1dyz 0.005012 -0.022877 -0.021563 0.041519 0.017324 0.000616 1Cu 1dx2y2 0.000619 0.036474 0.019063 -0.021062 0.017067 -0.020554 1Cu 1dxy -0.016841 -0.019189 0.014114 -0.012074 0.009540 0.014992 1Cu 2dz2 -0.003227 -0.034485 -0.008157 0.064468 -0.012097 0.006616 1Cu 2dxz -0.004384 -0.025370 -0.029051 0.019696 -0.014455 -0.031126 1Cu 2dyz -0.005456 0.021790 0.032918 -0.054873 0.006132 0.000791 1Cu 2dx2y2 0.002451 -0.044481 -0.022734 0.024425 -0.017726 0.019031 1Cu 2dxy 0.020915 0.021261 -0.017048 0.010976 -0.001312 -0.018812 1Cu 3dz2 -0.036450 0.012218 -0.001280 -0.018934 0.003671 -0.019573 1Cu 3dxz -0.048590 0.014367 0.006526 0.021930 0.010820 -0.021607 1Cu 3dyz -0.016935 0.070376 -0.029876 -0.022216 -0.026308 -0.016494 1Cu 3dx2y2 0.070123 0.015844 -0.022349 -0.009943 0.001105 0.040951 1Cu 3dxy 0.026540 0.017947 0.017524 0.001586 -0.008791 0.003663 1Cu 4pz -0.173612 0.569179 -0.090022 0.377009 0.207489 0.463326 1Cu 4px 0.557930 0.325468 -0.000241 0.341096 0.100478 -0.991033 1Cu 4py -0.000683 -0.222599 0.796899 0.344468 -0.001443 0.044580 1Cu 4dz2 -0.077942 0.152641 0.395739 -0.006937 0.029290 -0.253189 1Cu 4dxz -0.059250 0.101141 -0.097834 0.087958 0.092738 -0.688870 1Cu 4dyz -0.037726 0.075118 0.534473 -0.285262 -0.535653 0.015335 1Cu 4dx2y2 0.117773 -0.104393 -0.198876 -0.410486 0.027408 0.604132 1Cu 4dxy 0.105952 0.180760 0.080785 -0.130773 -0.080487 0.225675 1Cu 1f0 -0.002728 -0.001689 -0.000390 -0.001872 0.000792 -0.001489 1Cu 1f+1 0.001988 0.000214 -0.000411 0.000265 0.000258 0.000003 1Cu 1f-1 0.000296 -0.001667 0.004770 -0.001243 -0.001506 0.000095 1Cu 1f+2 0.003467 -0.001886 -0.003766 -0.003576 -0.000094 -0.003818 1Cu 1f-2 0.001411 -0.004804 0.001313 -0.000558 0.000570 -0.000265 1Cu 1f+3 0.003908 0.001680 -0.000622 0.001421 0.000356 -0.000269 1Cu 1f-3 0.002732 -0.000177 0.000365 -0.001349 -0.000186 0.000753 2C 1s -0.003064 -0.006092 0.001201 0.013089 0.001207 -0.024556 2C 2s -0.007817 -0.016833 0.003741 0.038159 0.002662 -0.071637 2C 3s -0.099666 -0.122028 -0.128499 0.025154 0.086993 0.120403 2C 4s 0.683997 1.045939 0.644023 -1.079957 -0.522799 1.062072 2C 5s -0.099049 -0.123254 0.264334 0.440403 0.279006 -0.015037 2C 1pz -0.028346 -0.037324 -0.048085 -0.033058 0.043755 0.006249 2C 1px -0.024695 0.032200 0.060056 0.034079 -0.058227 0.027431 2C 1py -0.032129 -0.053298 -0.030325 0.056566 0.010155 0.039317 2C 2pz 0.222516 0.277538 0.617345 0.231959 -0.310355 -0.555885 2C 2px -0.122838 -0.271968 -0.399258 -0.168614 0.369125 -0.325788 2C 2py 0.170385 0.518759 0.558843 -0.676183 -0.139980 -0.302562 2C 3pz 0.101566 0.013397 0.086617 0.083680 -0.054637 0.190832 2C 3px -0.288188 -0.085512 -0.194013 -0.079351 0.323476 0.207427 2C 3py -0.019139 0.147704 0.110309 -0.202544 0.062993 0.053473 2C 1dz2 -0.195496 0.039690 -0.032019 -0.160350 0.144345 0.033445 2C 1dxz 0.259070 -0.001006 0.093599 0.104770 -0.209965 -0.127630 2C 1dyz 0.097794 -0.022469 0.051086 0.162470 -0.104804 -0.149015 2C 1dx2y2 0.198088 0.234298 0.257720 -0.227746 -0.224533 -0.035530 2C 1dxy -0.035842 0.051144 -0.041496 -0.212239 0.090106 -0.057288 2C 2dz2 0.143870 0.077301 0.244926 0.213514 -0.228559 -0.167083 2C 2dxz -0.051292 0.045059 -0.024341 -0.211861 0.198001 -0.121102 2C 2dyz -0.173228 0.035670 0.002581 -0.365299 0.189446 -0.105037 2C 2dx2y2 -0.380310 -0.481298 -0.642988 0.147900 0.474627 0.078357 2C 2dxy 0.411072 0.057580 0.376227 0.581978 -0.425636 0.103507 2C 1f0 -0.052453 -0.042770 -0.089081 -0.052508 0.085646 -0.025230 2C 1f+1 0.073753 0.037192 0.111855 0.104455 -0.086453 0.036646 2C 1f-1 -0.030322 -0.012358 0.012399 -0.105096 0.015133 -0.042186 2C 1f+2 0.008704 -0.016170 -0.017162 0.055664 0.000950 -0.022923 2C 1f-2 0.102246 0.112531 0.112421 0.106546 -0.091627 0.100957 2C 1f+3 -0.022338 0.027863 0.034670 0.031223 0.011097 -0.007080 2C 1f-3 -0.060484 -0.019048 -0.050722 -0.051284 0.056304 0.049747 3C 1s 0.003249 0.012342 0.005740 -0.002231 0.002538 -0.026543 3C 2s 0.008248 0.034267 0.017855 -0.006314 0.006012 -0.077189 3C 3s 0.085216 0.154539 -0.062593 -0.121436 0.113222 0.111698 3C 4s -0.599979 -1.617454 -0.179268 0.834868 -0.732628 1.184514 3C 5s 0.257513 0.315411 0.530816 0.087295 0.097351 -0.081127 3C 1pz 0.031964 0.035381 0.012144 -0.074536 -0.002857 0.020630 3C 1px -0.007528 0.095913 -0.046241 -0.004923 0.076217 -0.005924 3C 1py -0.035989 -0.033895 0.040380 0.009192 -0.035358 -0.012889 3C 2pz -0.088121 -0.409626 -0.320984 0.837059 -0.006230 -0.244926 3C 2px -0.160028 -0.700310 0.240325 0.167582 -0.505860 -0.112272 3C 2py 0.062372 0.074453 -0.120157 -0.275791 0.178668 0.732738 3C 3pz 0.113669 -0.078342 -0.061323 0.250763 0.119177 0.079951 3C 3px -0.302137 -0.200724 0.102441 0.019131 -0.313947 -0.019082 3C 3py -0.073704 -0.030374 -0.068970 0.017280 -0.037448 -0.221987 3C 1dz2 0.130087 0.255952 0.074211 -0.231001 0.098311 0.003396 3C 1dxz -0.048437 0.059849 0.170238 -0.272943 -0.147091 -0.065767 3C 1dyz 0.129000 -0.002282 -0.023204 0.010220 0.093036 0.135667 3C 1dx2y2 0.055455 -0.052752 0.008710 0.022935 0.009378 0.057256 3C 1dxy -0.360976 -0.158055 0.029856 -0.029319 -0.306686 0.004284 3C 2dz2 -0.372694 -0.575410 0.100260 0.202092 -0.349884 0.008318 3C 2dxz 0.339859 0.147921 -0.465648 0.576581 0.428322 0.004782 3C 2dyz -0.040200 0.025334 0.063181 -0.126502 -0.058455 0.093161 3C 2dx2y2 0.166078 0.253551 -0.071598 -0.209902 0.169613 0.255589 3C 2dxy 0.244745 0.405466 -0.158486 -0.023088 0.464073 0.092609 3C 1f0 0.047493 0.028832 0.038082 -0.034984 0.040323 0.040742 3C 1f+1 -0.061923 -0.068731 0.023362 -0.015261 -0.056160 0.063969 3C 1f-1 0.039891 0.070898 -0.040965 -0.032027 0.017820 0.011563 3C 1f+2 0.036933 0.117287 -0.059873 -0.015197 0.050090 -0.023789 3C 1f-2 -0.084698 -0.095634 0.130717 -0.048825 -0.087952 0.005895 3C 1f+3 0.063739 0.071010 -0.079873 0.046747 0.070183 0.030554 3C 1f-3 0.048391 0.111250 -0.100667 0.037091 0.098427 0.020830 4C 1s -0.001645 0.002236 0.002312 -0.003301 0.000273 -0.003574 4C 2s -0.006075 0.005868 0.006263 -0.010085 0.001412 -0.010247 4C 3s 0.167402 0.136029 0.100831 -0.223310 -0.080150 0.192019 4C 4s -0.679518 -0.812454 -0.753113 1.399386 0.349998 -0.508636 4C 5s -0.103084 -0.795254 -1.362722 1.169022 -0.069541 -0.012413 4C 1pz -0.027302 -0.055062 -0.033236 0.097912 -0.005219 -0.031857 4C 1px -0.010075 -0.075561 -0.055902 -0.048033 0.116380 -0.008174 4C 1py -0.015325 -0.044758 -0.019715 0.001095 0.041484 -0.008875 4C 2pz -0.014448 0.417680 0.477140 -0.439173 -0.095418 -0.200123 4C 2px 0.770547 0.391396 0.598483 0.463002 -0.683788 -0.185528 4C 2py 0.284386 0.311497 0.409593 0.108462 -0.311245 -0.216741 4C 3pz 0.080168 -0.173826 -0.348521 0.734393 0.073769 0.424538 4C 3px -0.238230 -0.449710 -0.316474 -0.332833 0.209425 -0.368624 4C 3py -0.099547 -0.416024 -0.420214 0.443904 0.140382 0.308156 4C 1dz2 0.117665 0.097387 0.132233 0.015184 -0.085767 0.030968 4C 1dxz -0.245047 -0.139151 -0.094376 -0.182518 0.124506 -0.004218 4C 1dyz -0.066091 -0.044953 0.104691 0.057862 -0.016768 -0.138835 4C 1dx2y2 -0.084348 0.015188 0.116414 -0.151439 -0.038751 0.132624 4C 1dxy 0.016406 0.035037 -0.245516 -0.179066 0.145721 -0.107167 4C 2dz2 -0.652551 -0.405529 -0.579915 -0.065910 0.423986 0.053279 4C 2dxz 1.003050 0.249137 0.366050 0.574389 -0.500664 -0.019267 4C 2dyz 0.024602 -0.031588 -0.186517 0.075915 0.016201 0.245890 4C 2dx2y2 0.200758 -0.020703 0.014420 0.544982 -0.071488 -0.254331 4C 2dxy 0.373869 -0.072609 0.241252 0.372291 -0.255270 -0.075074 4C 1f0 -0.050018 0.066239 0.081885 -0.119139 -0.025048 0.050927 4C 1f+1 0.109681 0.118634 0.064241 -0.153616 -0.034007 -0.012264 4C 1f-1 -0.079001 -0.000787 -0.052757 -0.158547 0.093386 0.153607 4C 1f+2 -0.046071 -0.036342 -0.056935 0.000266 0.054808 -0.061950 4C 1f-2 0.158855 0.011869 0.117025 0.105281 -0.137519 0.041070 4C 1f+3 0.005483 0.034584 0.096880 -0.041902 -0.088860 0.067267 4C 1f-3 -0.081490 -0.045821 -0.043604 0.011651 0.029526 -0.060170 5C 1s 0.001428 -0.000674 -0.003479 0.004364 0.001823 -0.003240 5C 2s 0.005497 -0.000682 -0.011225 0.012624 0.006711 -0.009351 5C 3s -0.131284 -0.248037 -0.130679 0.094279 -0.107188 0.172304 5C 4s 0.522637 1.252270 1.041137 -0.843072 0.389980 -0.336719 5C 5s 0.094279 0.767364 1.050802 -1.365175 -0.158866 0.276387 5C 1pz 0.020559 0.057917 -0.032886 -0.016931 0.063129 -0.020239 5C 1px 0.012073 -0.024798 0.069640 -0.014788 -0.097374 -0.007964 5C 1py -0.026475 -0.109892 -0.006505 0.075791 -0.057703 0.039554 5C 2pz -0.333801 -0.410940 0.369567 0.207533 -0.440995 -0.220062 5C 2px 0.679084 0.248416 -0.503126 0.278451 0.489335 0.192066 5C 2py 0.291354 0.683425 -0.240700 -0.640668 0.462687 0.285326 5C 3pz 0.106556 0.412045 0.379478 -0.446022 0.011270 0.290781 5C 3px -0.107637 -0.257493 0.744103 -0.209882 -0.241044 0.394514 5C 3py -0.191144 -0.453653 -0.647741 0.443759 -0.013705 -0.351415 5C 1dz2 -0.010664 0.223864 0.072674 -0.026835 0.049103 -0.036521 5C 1dxz 0.063340 -0.125284 0.087702 -0.147824 -0.103261 -0.114859 5C 1dyz -0.102975 -0.133847 0.097935 -0.050948 -0.078193 0.143713 5C 1dx2y2 -0.105420 -0.137534 0.113057 -0.072861 -0.114415 -0.012128 5C 1dxy 0.223300 0.081989 -0.184723 -0.021943 0.115333 0.113201 5C 2dz2 -0.236005 -0.389708 -0.248330 0.291091 -0.066713 0.064196 5C 2dxz 0.192659 0.039389 -0.213586 0.131312 0.200349 0.362995 5C 2dyz 0.400837 0.117709 -0.325759 0.185152 0.170329 -0.112629 5C 2dx2y2 0.506638 0.116225 -0.218631 0.282673 0.213145 0.035483 5C 2dxy -1.049720 -0.564613 0.590706 0.012235 -0.633687 -0.439287 5C 1f0 0.021500 0.008761 0.042167 -0.049439 -0.043635 -0.120624 5C 1f+1 -0.052862 0.073536 0.035118 -0.039722 0.020890 -0.091286 5C 1f-1 0.094597 0.051563 -0.066906 0.069016 0.098193 -0.001082 5C 1f+2 0.041967 0.034688 0.005024 0.050649 0.063091 -0.065411 5C 1f-2 -0.150539 -0.072592 0.115706 -0.063911 -0.133953 -0.096839 5C 1f+3 0.026005 -0.109366 -0.059277 0.056893 -0.025361 0.060594 5C 1f-3 0.136379 0.162391 0.075296 -0.135016 0.061681 -0.039456 6C 1s -0.001258 -0.000810 -0.003539 0.004395 -0.001407 -0.003481 6C 2s -0.004855 -0.001228 -0.011379 0.012748 -0.005444 -0.009996 6C 3s 0.135844 -0.212975 -0.138644 0.100874 0.093906 0.114819 6C 4s -0.510326 1.106543 1.079743 -0.880075 -0.385668 -0.053914 6C 5s 0.005786 0.721185 1.071290 -1.372460 0.011295 0.364181 6C 1pz 0.016761 -0.056436 0.033809 0.014261 0.061886 0.019602 6C 1px 0.012181 0.023261 -0.073823 0.024022 -0.097493 0.001673 6C 1py -0.019389 0.106027 0.005328 -0.076225 -0.062567 -0.033926 6C 2pz -0.265859 0.406340 -0.367889 -0.185359 -0.465763 0.232254 6C 2px 0.686084 -0.292584 0.511998 -0.383531 0.456497 -0.148910 6C 2py 0.187749 -0.657205 0.234729 0.638589 0.544572 -0.338096 6C 3pz 0.070958 -0.400248 -0.370996 0.466409 0.042812 -0.340547 6C 3px -0.120392 0.235601 -0.771396 0.194795 -0.218874 -0.425605 6C 3py -0.126048 0.459443 0.652771 -0.437307 -0.046287 0.374022 6C 1dz2 0.008137 0.219325 0.076973 -0.018524 -0.045048 -0.023976 6C 1dxz -0.080243 -0.130386 0.092016 -0.158997 0.094166 -0.098541 6C 1dyz 0.102939 -0.141800 0.100370 -0.062570 0.070038 0.156157 6C 1dx2y2 0.101635 -0.136126 0.116642 -0.080522 0.099941 -0.013748 6C 1dxy -0.207996 0.090455 -0.184349 -0.010538 -0.124172 0.116291 6C 2dz2 0.247682 -0.381209 -0.264947 0.264450 0.075948 0.012466 6C 2dxz -0.145832 0.061057 -0.214629 0.166807 -0.203490 0.323411 6C 2dyz -0.400621 0.159150 -0.330562 0.232783 -0.155721 -0.160452 6C 2dx2y2 -0.541757 0.136712 -0.220690 0.332179 -0.162627 0.041776 6C 2dxy 0.977167 -0.600020 0.591230 -0.060393 0.649397 -0.447075 6C 1f0 0.020954 -0.009020 -0.036288 0.058531 -0.036526 0.127265 6C 1f+1 -0.058480 -0.078134 -0.033796 0.037859 0.025446 0.096120 6C 1f-1 0.091303 -0.058556 0.064304 -0.082888 0.089909 0.003636 6C 1f+2 0.041070 -0.042035 -0.004159 -0.058641 0.059228 0.062549 6C 1f-2 -0.137979 0.085912 -0.116054 0.081140 -0.133352 0.089172 6C 1f+3 0.018815 0.107005 0.060582 -0.055908 -0.024824 -0.051159 6C 1f-3 0.137534 -0.158836 -0.078917 0.130181 0.066692 0.012695 7C 1s 0.002315 0.001689 0.001960 -0.003507 -0.000899 -0.003914 7C 2s 0.008296 0.003822 0.004856 -0.011004 -0.003603 -0.011475 7C 3s -0.132897 0.165860 0.150731 -0.169926 0.066267 0.183953 7C 4s 0.469323 -0.912791 -0.973674 1.153022 -0.216875 -0.468350 7C 5s -0.059925 -0.789844 -1.375488 1.097424 0.204796 0.099924 7C 1pz -0.037027 0.063694 0.046160 -0.085258 -0.003000 0.045710 7C 1px -0.003855 0.076817 0.058609 0.037742 0.119401 0.011779 7C 1py -0.020881 0.051516 0.028127 0.002406 0.049928 0.017707 7C 2pz 0.053928 -0.459946 -0.604600 0.349980 -0.144209 0.034243 7C 2px 0.749953 -0.433300 -0.627016 -0.457862 -0.728857 0.181106 7C 2py 0.332903 -0.357597 -0.496033 -0.156599 -0.390941 0.110600 7C 3pz 0.087675 0.184724 0.357404 -0.707131 0.013964 -0.462217 7C 3px -0.184524 0.485154 0.325597 0.293343 0.235997 0.457044 7C 3py -0.062393 0.426039 0.436372 -0.441453 0.089688 -0.274005 7C 1dz2 -0.087108 0.097055 0.137953 0.019747 0.075887 0.029149 7C 1dxz 0.227151 -0.155462 -0.099454 -0.183983 -0.141267 -0.008040 7C 1dyz 0.072206 -0.061572 0.102939 0.048922 0.015045 -0.136843 7C 1dx2y2 0.096404 0.004870 0.120746 -0.151481 0.024359 0.117636 7C 1dxy -0.005488 0.043732 -0.235850 -0.148588 -0.163129 -0.114563 7C 2dz2 0.615139 -0.449477 -0.626284 -0.096986 -0.428682 0.013572 7C 2dxz -0.926042 0.289679 0.358635 0.562714 0.523773 -0.056107 7C 2dyz -0.037424 -0.032907 -0.229300 0.046103 -0.018280 0.217257 7C 2dx2y2 -0.246542 0.004146 0.022064 0.538507 0.144527 -0.167624 7C 2dxy -0.419182 -0.050063 0.239448 0.334813 0.301157 -0.061644 7C 1f0 -0.060462 -0.052637 -0.080440 0.119576 -0.010377 -0.049235 7C 1f+1 0.093515 -0.128712 -0.078767 0.139103 -0.020403 0.019471 7C 1f-1 -0.090907 0.005421 0.054289 0.151507 0.115338 -0.155691 7C 1f+2 -0.029134 0.033877 0.057227 0.002106 0.051047 0.053191 7C 1f-2 0.143845 -0.011475 -0.113289 -0.087244 -0.137247 -0.048492 7C 1f+3 0.006652 -0.030613 -0.095821 0.053648 -0.087563 -0.074677 7C 1f-3 -0.084068 0.052402 0.044125 -0.013697 0.027841 0.074333 8C 1s -0.003850 0.012236 0.005308 -0.002465 -0.001697 -0.026594 8C 2s -0.010141 0.034095 0.016563 -0.007015 -0.003644 -0.077469 8C 3s -0.068739 0.133854 -0.055233 -0.124114 -0.120711 0.143757 8C 4s 0.532708 -1.514112 -0.183711 0.870336 0.734908 1.032389 8C 5s -0.246454 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33O 1f+2 -0.004793 0.008002 0.012417 0.003353 0.011995 -0.000845 33O 1f-2 0.009401 -0.011130 0.024822 0.016096 0.013382 -0.004203 33O 1f+3 -0.012334 0.011934 0.021069 0.007361 0.017731 0.004566 33O 1f-3 0.003519 -0.011920 0.012316 0.010774 0.006570 0.000993 34O 1s 0.005116 -0.005574 0.001222 0.011426 0.009883 0.003479 34O 2s 0.019782 -0.016450 0.002655 0.039356 0.034059 0.012391 34O 3s -0.229413 0.132680 -0.006086 -0.282903 -0.274719 -0.083013 34O 4s 1.046135 -0.525020 0.166861 0.347284 0.816816 0.061974 34O 5s 0.123898 -0.415375 -0.495710 0.002672 -0.564189 -0.321322 34O 1pz -0.006716 0.195176 -0.136290 0.099084 -0.143596 0.005180 34O 1px -0.091879 0.196804 -0.069126 0.114203 -0.043023 0.022133 34O 1py -0.035268 -0.064165 0.066956 0.021493 0.056548 0.034945 34O 2pz -0.028764 -0.343579 0.218212 -0.138839 0.219931 0.038206 34O 2px 0.593515 -0.570584 0.166469 -0.205058 0.258846 -0.127260 34O 2py 0.083200 0.115014 -0.132266 -0.016559 -0.100757 -0.095539 34O 3pz -0.071490 0.416029 -0.277600 0.235179 -0.322798 0.197846 34O 3px -0.189729 0.254106 -0.537681 0.387570 -0.050101 0.027564 34O 3py 0.313058 -0.490624 0.662780 -0.109951 0.317235 0.028755 34O 1dz2 -0.005210 0.006469 -0.005853 -0.002994 -0.000427 -0.000336 34O 1dxz 0.007413 -0.005561 0.004658 -0.003774 0.007361 0.000312 34O 1dyz 0.004595 0.003892 -0.000490 0.001051 0.003338 0.004741 34O 1dx2y2 0.008299 -0.012015 0.000646 -0.004590 0.002581 -0.004390 34O 1dxy -0.005472 0.007706 -0.001323 0.001832 0.002475 0.005507 34O 2dz2 0.005142 -0.053457 0.044898 -0.050202 0.087525 0.007249 34O 2dxz -0.043299 -0.063680 0.033497 0.033179 -0.006136 0.081862 34O 2dyz 0.054597 0.034833 -0.018138 -0.014715 0.019944 0.029540 34O 2dx2y2 0.113615 -0.028194 -0.076114 0.013052 -0.002639 -0.040222 34O 2dxy 0.137849 -0.102311 0.048690 -0.017081 0.135119 -0.002877 34O 1f0 -0.007698 -0.013213 0.008759 -0.011731 0.011381 -0.005490 34O 1f+1 -0.012638 0.018237 -0.002901 -0.006327 -0.012582 -0.004768 34O 1f-1 -0.003249 -0.003511 -0.004094 0.000324 -0.002013 0.006591 34O 1f+2 0.004743 0.014792 -0.006158 0.017253 -0.010585 0.014646 34O 1f-2 -0.012617 -0.010122 0.004957 -0.004109 0.005419 -0.007331 34O 1f+3 -0.014408 -0.004252 -0.006416 -0.009109 -0.005762 0.011370 34O 1f-3 -0.008947 0.006794 -0.012537 -0.007488 -0.009280 0.001645 35O 1s 0.003055 -0.001621 0.008503 -0.008098 -0.006717 -0.000401 35O 2s 0.013288 -0.006189 0.029835 -0.026316 -0.023984 0.000653 35O 3s -0.183878 0.056470 -0.189939 0.229758 0.221115 -0.032149 35O 4s 0.974900 -0.284499 -0.070847 -0.765743 -0.836935 0.144602 35O 5s -0.024451 0.410264 -0.091581 -0.763306 0.220482 0.328394 35O 1pz 0.046458 0.040090 -0.007628 0.014789 0.019133 0.063876 35O 1px -0.078529 -0.009826 0.098775 0.087347 0.013228 -0.049339 35O 1py -0.051477 0.061690 0.258445 0.179369 0.166642 0.101243 35O 2pz -0.146652 -0.094333 -0.006807 -0.020371 -0.041967 -0.118123 35O 2px 0.519720 -0.065845 -0.355347 -0.432401 -0.282359 0.123648 35O 2py 0.245700 -0.126047 -0.501683 -0.494809 -0.381705 -0.130924 35O 3pz -0.357210 0.499627 0.390348 0.419950 0.372018 0.319434 35O 3px -0.322017 0.194986 0.426646 -0.128658 -0.078324 0.219938 35O 3py -0.273660 0.284235 0.701610 0.184329 0.418663 0.414870 35O 1dz2 -0.006393 -0.005433 0.009291 0.001954 0.003242 -0.001142 35O 1dxz 0.004177 0.001402 -0.002048 -0.000830 0.001802 -0.003773 35O 1dyz -0.003373 0.004163 -0.004950 -0.001675 0.005746 -0.008156 35O 1dx2y2 -0.000800 0.001993 0.001335 -0.005082 0.005373 -0.002582 35O 1dxy 0.009165 -0.002486 -0.006151 -0.011759 -0.004448 -0.004729 35O 2dz2 -0.080442 -0.045648 0.027737 0.024840 0.034634 -0.046441 35O 2dxz -0.102559 0.021605 0.065567 0.074026 0.099489 -0.002864 35O 2dyz -0.109691 0.024111 0.027141 0.016550 0.072987 -0.078558 35O 2dx2y2 0.058145 0.014096 0.032138 0.062411 0.024737 0.004533 35O 2dxy -0.009657 0.048077 0.069656 -0.059153 0.078734 0.013239 35O 1f0 0.010178 -0.007810 0.003146 -0.010853 -0.005083 0.001193 35O 1f+1 -0.004215 0.002835 -0.001958 -0.004468 -0.001235 0.008809 35O 1f-1 -0.003565 0.004161 -0.012334 0.001884 -0.000219 -0.003345 35O 1f+2 -0.022530 0.013795 -0.004821 0.004638 0.003910 -0.012725 35O 1f-2 -0.003485 0.006804 -0.001467 0.009518 0.006612 0.010498 35O 1f+3 0.006792 -0.001843 0.034038 0.003641 0.021050 0.019208 35O 1f-3 -0.015313 0.004783 -0.003302 0.023642 0.011285 -0.006302 474 475 476 477 478 479 3.10490 3.10922 3.11937 3.12520 3.13419 3.14849 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.001294 -0.001608 0.000991 0.000791 0.001086 0.010680 0Cu 2s -0.000452 0.000586 -0.000777 0.000091 0.000948 0.005261 0Cu 3s -0.018456 -0.020954 0.012227 0.010962 0.016471 0.154965 0Cu 4s 0.022374 0.018561 -0.005332 -0.012639 -0.024430 -0.205281 0Cu 5s 0.023949 0.078085 -0.036169 0.139725 0.105139 0.525764 0Cu 6s -0.029791 0.129165 0.086898 -0.068902 0.156274 0.784310 0Cu 1pz 0.040379 -0.015937 -0.003235 -0.034402 0.004088 0.017654 0Cu 1px 0.018922 0.006759 0.019797 -0.002806 -0.006379 -0.055052 0Cu 1py -0.012492 -0.040710 -0.022355 -0.000892 -0.002473 -0.008469 0Cu 2pz -0.160387 0.064089 0.014481 0.142201 -0.016093 -0.071244 0Cu 2px -0.075228 -0.026849 -0.078313 0.013354 0.025677 0.220405 0Cu 2py 0.050499 0.161581 0.094193 0.002190 0.009917 0.034035 0Cu 3pz 0.296636 -0.125639 -0.033018 -0.300946 0.028915 0.140600 0Cu 3px 0.139844 0.050110 0.140885 -0.039363 -0.049825 -0.423016 0Cu 3py -0.100913 -0.298115 -0.210186 0.001916 -0.019632 -0.065287 0Cu 1dz2 -0.001211 -0.023928 0.003921 -0.011772 -0.002732 -0.000526 0Cu 1dxz -0.015084 0.004632 -0.002923 0.021125 -0.013515 0.010105 0Cu 1dyz -0.011856 -0.010638 -0.009276 0.007002 0.045359 -0.008654 0Cu 1dx2y2 -0.012359 0.019647 -0.009645 0.016333 -0.001786 0.007124 0Cu 1dxy 0.021298 0.012865 0.025176 0.007382 0.013237 0.011816 0Cu 2dz2 0.000966 0.020384 -0.004247 0.014716 -0.003298 -0.004046 0Cu 2dxz 0.019763 -0.006682 0.003609 -0.023753 0.014065 -0.021710 0Cu 2dyz 0.015372 0.010928 0.010419 0.001839 -0.060189 0.010305 0Cu 2dx2y2 0.014943 -0.012819 0.010246 -0.016833 0.003953 0.003305 0Cu 2dxy -0.017622 -0.014756 -0.027171 -0.004467 -0.015440 -0.009444 0Cu 3dz2 -0.005963 0.055532 -0.012540 -0.032262 0.095500 0.018624 0Cu 3dxz -0.000773 -0.003218 0.026281 0.011432 0.014127 0.059518 0Cu 3dyz -0.020942 -0.000412 0.001902 -0.089425 0.138714 -0.014244 0Cu 3dx2y2 -0.000085 -0.070262 -0.003714 -0.009403 0.008871 -0.077697 0Cu 3dxy -0.069907 -0.016117 0.006045 -0.058515 0.037769 -0.041837 0Cu 4pz -0.863043 0.396513 -0.220559 0.454190 -0.073593 -0.326690 0Cu 4px -0.401164 -0.133936 -0.266400 -0.046890 0.095927 1.018108 0Cu 4py 0.314659 0.887770 0.264032 0.202267 0.078442 0.101252 0Cu 4dz2 -0.064907 0.133117 0.083765 0.216616 0.367385 -0.021032 0Cu 4dxz 0.029666 0.103418 -0.014714 0.074829 0.108400 -0.030099 0Cu 4dyz -0.290002 0.056053 -0.056447 0.573043 0.202051 0.007632 0Cu 4dx2y2 -0.089744 -0.032120 -0.076832 -0.123308 0.188260 -0.169183 0Cu 4dxy -0.133269 0.058192 0.071028 0.230327 0.207444 -0.273689 0Cu 1f0 -0.000638 -0.001373 -0.004478 0.003529 -0.000176 -0.002522 0Cu 1f+1 0.002307 0.000246 -0.001310 -0.004503 0.000032 0.001969 0Cu 1f-1 0.002510 -0.002414 -0.008594 -0.006353 0.001966 0.000163 0Cu 1f+2 -0.003946 -0.001934 -0.000008 0.011666 0.001184 0.004760 0Cu 1f-2 0.000449 -0.003075 -0.007931 0.001058 -0.001399 0.002211 0Cu 1f+3 0.001551 0.001155 0.004258 -0.005955 -0.000126 0.004560 0Cu 1f-3 0.000330 -0.002484 -0.004965 0.001543 0.001566 0.002699 1Cu 1s 0.001804 0.001407 0.001142 0.000788 -0.001034 -0.010623 1Cu 2s 0.000183 -0.000491 -0.000768 0.000129 -0.000814 -0.005228 1Cu 3s 0.024988 0.018366 0.014303 0.010977 -0.015539 -0.154129 1Cu 4s -0.026124 -0.016476 -0.007582 -0.013084 0.022015 0.204417 1Cu 5s -0.001603 -0.098146 -0.046991 0.139333 -0.095495 -0.561523 1Cu 6s 0.024616 -0.127738 0.069942 -0.070141 -0.160557 -0.764003 1Cu 1pz 0.043583 -0.019135 0.001718 0.032618 0.006707 0.017760 1Cu 1px 0.013015 0.009724 -0.019088 0.002661 -0.004086 -0.053469 1Cu 1py -0.012884 -0.043567 0.017865 -0.000464 -0.001937 -0.006638 1Cu 2pz -0.173260 0.077291 -0.008280 -0.135065 -0.027011 -0.071639 1Cu 2px -0.052054 -0.038458 0.075538 -0.012749 0.016433 0.214117 1Cu 2py 0.051965 0.173552 -0.076379 0.003108 0.007915 0.026779 1Cu 3pz 0.321298 -0.152821 0.020315 0.287427 0.052704 0.141105 1Cu 3px 0.099481 0.070178 -0.135971 0.038007 -0.032060 -0.411279 1Cu 3py -0.102699 -0.324193 0.177508 -0.010948 -0.016567 -0.051933 1Cu 1dz2 0.000128 0.026321 0.005973 -0.010601 0.001060 0.001777 1Cu 1dxz 0.013905 -0.005578 -0.004167 0.018659 0.015072 -0.008163 1Cu 1dyz 0.012006 0.011467 -0.008063 0.010749 -0.044855 0.009415 1Cu 1dx2y2 0.014011 -0.018700 -0.011255 0.015649 0.001838 -0.008670 1Cu 1dxy -0.021194 -0.017550 0.022493 0.007626 -0.012271 -0.007946 1Cu 2dz2 0.000097 -0.023361 -0.006189 0.012971 0.005667 0.002973 1Cu 2dxz -0.018570 0.007714 0.004905 -0.020884 -0.015681 0.019379 1Cu 2dyz -0.015470 -0.012113 0.008469 -0.003326 0.060940 -0.009938 1Cu 2dx2y2 -0.016382 0.011706 0.011248 -0.016323 -0.003861 -0.001607 1Cu 2dxy 0.017707 0.019776 -0.023908 -0.004527 0.014865 0.005369 1Cu 3dz2 0.006775 -0.053021 -0.016858 -0.026166 -0.098567 -0.022625 1Cu 3dxz 0.003858 -0.001265 0.027494 0.012055 -0.013677 -0.060807 1Cu 3dyz 0.019807 0.003608 0.004413 -0.077005 -0.145168 0.005582 1Cu 3dx2y2 -0.003627 0.072328 0.003493 -0.005610 -0.009407 0.080104 1Cu 3dxy 0.068052 0.018020 0.006102 -0.056973 -0.042858 0.037413 1Cu 4pz -0.903040 0.397507 0.248124 -0.420428 -0.111656 -0.330059 1Cu 4px -0.312344 -0.179239 0.250246 0.050466 0.071175 0.980464 1Cu 4py 0.306533 0.890914 -0.174994 -0.178899 0.054388 0.063699 1Cu 4dz2 0.094410 -0.168399 0.063748 0.232972 -0.342111 0.003877 1Cu 4dxz 0.030287 -0.115123 -0.018341 0.091038 -0.122229 -0.009612 1Cu 4dyz 0.312077 -0.096322 -0.069636 0.577640 -0.104539 0.010399 1Cu 4dx2y2 0.036311 0.069436 -0.065798 -0.116912 -0.177263 0.219428 1Cu 4dxy 0.117424 -0.067691 0.072355 0.235057 -0.162677 0.284101 1Cu 1f0 -0.000542 -0.001687 0.004342 -0.003549 -0.000520 -0.002612 1Cu 1f+1 0.002564 -0.000051 0.001344 0.004464 0.000382 0.002033 1Cu 1f-1 0.002931 -0.003769 0.008238 0.006031 0.002555 0.000227 1Cu 1f+2 -0.004099 -0.001241 -0.000180 -0.011597 0.000101 0.004815 1Cu 1f-2 0.000523 -0.003895 0.007456 -0.001099 -0.001472 0.002496 1Cu 1f+3 0.001833 0.001336 -0.004063 0.005983 0.000379 0.004590 1Cu 1f-3 0.000191 -0.002866 0.004690 -0.001770 0.001447 0.002705 2C 1s 0.009323 -0.000627 0.005358 0.004714 0.000667 -0.001368 2C 2s 0.026616 -0.003074 0.015120 0.013456 0.002226 -0.003276 2C 3s -0.026112 0.351484 0.000880 -0.034704 -0.037308 -0.070531 2C 4s -0.813017 -1.770099 -0.400056 -0.011458 0.101718 0.556440 2C 5s 0.633234 0.694924 0.195088 -0.098588 0.289209 -0.170956 2C 1pz 0.008221 0.034763 0.024404 0.022382 -0.021958 -0.027387 2C 1px -0.007901 0.019316 -0.060412 -0.055317 0.029003 0.064993 2C 1py -0.036317 0.135691 -0.017683 -0.017943 -0.007473 -0.013140 2C 2pz -0.224074 -0.780087 -0.121751 0.195628 0.056604 0.413102 2C 2px 0.079395 -0.266517 0.484205 0.329040 -0.056691 -0.569528 2C 2py -0.084788 -1.146999 0.086635 0.324178 0.092272 0.178705 2C 3pz 0.172663 0.196539 -0.107499 -0.068951 -0.094635 -0.127139 2C 3px -0.067881 0.069495 0.218993 0.038179 0.483147 0.185007 2C 3py 0.017294 -0.290897 0.085808 -0.008393 0.153941 0.126031 2C 1dz2 0.102244 -0.189024 0.195919 0.149865 0.256229 0.146760 2C 1dxz 0.075100 0.126931 -0.244104 -0.169543 -0.343425 -0.124835 2C 1dyz 0.009667 0.107444 -0.091613 -0.067258 -0.106159 -0.053262 2C 1dx2y2 0.244499 -0.328435 -0.155798 -0.108440 -0.129043 0.111680 2C 1dxy 0.115042 -0.226230 0.080630 0.078102 -0.008841 -0.002048 2C 2dz2 -0.190307 0.014091 -0.256566 -0.070131 -0.163238 0.063322 2C 2dxz -0.112778 -0.301508 0.334587 0.278943 0.227624 -0.038522 2C 2dyz 0.005369 -0.580054 0.211691 0.226835 0.070420 0.014181 2C 2dx2y2 -0.057996 0.469595 0.286845 0.086698 0.027775 -0.359294 2C 2dxy -0.024749 0.297326 -0.231876 -0.148576 0.039797 0.163781 2C 1f0 -0.167069 0.037266 -0.030405 -0.002926 -0.064858 -0.090145 2C 1f+1 -0.153576 0.053096 0.001941 0.023881 0.067831 0.035335 2C 1f-1 0.021301 -0.120465 0.014860 0.013880 -0.070137 -0.048532 2C 1f+2 -0.063908 0.058523 0.040562 0.006197 -0.021692 -0.070780 2C 1f-2 -0.036324 -0.017105 -0.010284 0.020006 0.134276 0.138714 2C 1f+3 0.008666 -0.061246 0.044867 0.074631 0.040608 0.074523 2C 1f-3 -0.005407 0.029746 0.029762 0.035739 -0.029895 -0.013470 3C 1s 0.001390 0.009136 0.005868 0.000485 -0.001015 -0.001473 3C 2s 0.005175 0.025875 0.016359 0.002202 -0.002597 -0.005608 3C 3s -0.363936 0.003255 0.001691 0.007629 -0.057055 0.128463 3C 4s 1.729605 -0.916008 -0.438055 -0.246692 0.394862 -0.574549 3C 5s -0.672143 0.588611 0.219521 0.077197 0.075276 -0.617836 3C 1pz -0.127140 -0.028552 -0.029124 0.019296 -0.023200 0.023053 3C 1px -0.045672 0.012275 0.054467 -0.065922 -0.020405 0.088178 3C 1py 0.043550 -0.012073 -0.001058 0.003391 0.002013 -0.020613 3C 2pz 1.032426 -0.055665 0.122807 -0.391585 0.277920 -0.276187 3C 2px 0.404437 -0.223145 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-0.096396 0.155806 -0.030240 -0.685717 5C 2py -0.663165 0.849166 0.155989 0.193014 -0.275725 0.535343 5C 3pz -0.619160 0.308883 0.041632 0.174595 -0.234545 0.174214 5C 3px -0.623839 -0.396962 -0.308642 0.333303 0.810841 -1.347232 5C 3py 0.340752 -0.079706 -0.070956 -0.307691 0.004257 0.260921 5C 1dz2 -0.208109 -0.188432 0.003795 0.204773 -0.169059 0.124993 5C 1dxz -0.135056 -0.115832 -0.081106 -0.256273 0.159792 -0.174870 5C 1dyz -0.156062 -0.013728 -0.040294 0.019594 0.051160 -0.073524 5C 1dx2y2 -0.000047 -0.034583 -0.010344 0.018718 0.008135 0.015478 5C 1dxy 0.003210 0.053404 -0.064534 -0.129399 0.043633 -0.022213 5C 2dz2 0.730401 0.556155 0.116968 -0.373121 0.271459 0.049651 5C 2dxz 0.335569 0.426989 0.038756 0.435245 -0.208761 -0.029338 5C 2dyz 0.592959 -0.020051 0.074637 -0.069302 -0.048674 -0.000148 5C 2dx2y2 -0.040053 -0.418386 -0.081011 -0.029728 0.094345 -0.477512 5C 2dxy 0.008840 -0.257332 -0.066275 -0.060663 -0.003917 0.045885 5C 1f0 0.071699 0.126896 0.059902 0.039233 -0.015242 0.023242 5C 1f+1 0.055153 0.095586 0.007537 0.035319 -0.025785 0.053300 5C 1f-1 0.061169 -0.035278 0.040537 -0.058004 0.002798 0.008331 5C 1f+2 0.013215 0.016906 0.018892 -0.008914 0.053138 -0.014542 5C 1f-2 -0.126642 -0.063445 -0.080764 0.080998 0.029973 -0.073720 5C 1f+3 0.163533 0.047477 0.015535 -0.035754 0.124409 0.017107 5C 1f-3 -0.267130 -0.091028 0.019838 -0.037962 0.046544 0.007953 6C 1s -0.003100 -0.001628 0.001465 0.000364 -0.000113 -0.001661 6C 2s -0.008790 -0.005402 0.004680 0.001314 -0.000129 -0.005784 6C 3s -0.688145 -0.253900 0.003814 -0.116723 -0.067434 -0.006773 6C 4s 3.456848 1.159501 -0.100137 0.690521 0.380077 0.033477 6C 5s 0.930669 1.267619 -0.097993 0.718613 0.147264 -0.081979 6C 1pz -0.016917 0.055211 -0.028074 0.043085 -0.013360 0.026896 6C 1px -0.031544 0.003568 0.037896 -0.070989 0.019492 -0.014330 6C 1py 0.079253 -0.090429 0.029336 -0.024620 0.024480 -0.039589 6C 2pz 0.183876 -0.618848 0.060276 0.045839 0.108061 -0.129079 6C 2px 0.253524 -0.403205 0.054616 -0.173386 -0.057941 -0.684115 6C 2py -0.650177 0.824474 -0.073125 -0.125695 -0.269230 0.471687 6C 3pz -0.598543 0.319469 0.009395 -0.115731 -0.316942 0.164705 6C 3px -0.595017 -0.369603 0.293878 -0.384581 0.725142 -1.380294 6C 3py 0.324665 -0.120079 0.016273 0.271890 0.138950 0.259448 6C 1dz2 0.220120 0.175508 0.022572 0.185459 0.188920 -0.127312 6C 1dxz 0.128817 0.136771 -0.070360 -0.244305 -0.179177 0.176583 6C 1dyz 0.142520 0.011987 -0.039227 0.021619 -0.044131 0.072449 6C 1dx2y2 -0.001146 0.034780 -0.006969 0.016385 -0.008734 -0.009803 6C 1dxy -0.016360 -0.030196 -0.068522 -0.128886 -0.053324 0.026239 6C 2dz2 -0.744867 -0.551370 0.064495 -0.339693 -0.319109 -0.052624 6C 2dxz -0.340188 -0.433782 -0.009086 0.419395 0.232749 0.047191 6C 2dyz -0.578130 0.029212 0.082904 -0.058155 0.033261 0.010225 6C 2dx2y2 0.042944 0.413482 -0.041591 -0.001481 -0.068543 0.455850 6C 2dxy 0.009929 0.240711 -0.037822 -0.045362 -0.002218 -0.066732 6C 1f0 0.060414 0.132049 -0.046653 -0.031349 -0.013069 0.026081 6C 1f+1 0.046038 0.096017 0.002751 -0.031304 -0.020672 0.050240 6C 1f-1 0.059630 -0.032073 -0.041049 0.054956 0.008106 0.009648 6C 1f+2 0.006688 0.024329 -0.016127 0.007093 0.053603 -0.011521 6C 1f-2 -0.132751 -0.064891 0.076480 -0.080832 0.020041 -0.067823 6C 1f+3 0.170974 0.046458 -0.012907 0.022050 0.130564 0.010660 6C 1f-3 -0.266634 -0.088281 -0.026797 0.040041 0.044404 0.007175 7C 1s -0.001680 0.002588 0.001459 0.000180 0.000530 0.001553 7C 2s -0.005357 0.007289 0.004648 0.000064 0.002203 0.005117 7C 3s -0.339913 0.639318 0.027287 0.045070 -0.037206 -0.070970 7C 4s 1.525068 -3.265383 -0.200411 -0.423960 0.061235 0.429580 7C 5s 1.375441 -0.843097 -0.138881 -0.728073 0.164832 -0.164706 7C 1pz 0.083788 0.086626 0.001514 0.010744 0.008913 -0.036775 7C 1px 0.017853 0.005110 -0.079924 -0.042311 -0.045469 -0.027111 7C 1py 0.048874 0.023884 -0.034241 -0.022966 -0.011575 -0.031580 7C 2pz -0.976173 -0.695433 0.171798 -0.197653 0.112498 0.677843 7C 2px 0.017609 -0.142613 -0.278989 -0.149864 0.015548 -0.405297 7C 2py -0.699426 -0.253384 0.044339 -0.094288 0.052548 0.162192 7C 3pz -0.095976 0.495545 0.082159 0.444876 0.618593 0.354619 7C 3px 0.288850 -0.227046 -0.419585 -0.097063 -1.155711 -0.919749 7C 3py 0.258227 0.697707 0.018513 0.280099 -0.096308 -0.206569 7C 1dz2 -0.098922 0.093691 -0.032710 0.092140 -0.001426 -0.056975 7C 1dxz -0.004835 -0.001982 0.097638 -0.046418 -0.001845 -0.031742 7C 1dyz 0.037997 0.078425 0.138127 0.018976 -0.083957 -0.009963 7C 1dx2y2 -0.212975 0.185618 0.167676 -0.055499 -0.147469 -0.051599 7C 1dxy -0.082024 0.162081 -0.206305 0.051129 0.269539 0.107117 7C 2dz2 -0.002806 -0.355367 -0.043161 -0.241320 0.047241 0.161186 7C 2dxz -0.433376 0.037165 0.069653 -0.004934 0.040239 0.362070 7C 2dyz -0.161116 -0.434373 -0.192773 -0.190289 0.073296 -0.014606 7C 2dx2y2 0.821058 -0.626881 -0.308916 0.063640 0.132714 -0.158000 7C 2dxy 0.221137 -0.389211 0.394291 0.112434 -0.217116 0.296105 7C 1f0 0.007392 -0.140018 -0.053631 -0.031122 0.097107 -0.050727 7C 1f+1 0.131124 -0.258997 0.004819 0.035005 -0.073903 0.032093 7C 1f-1 -0.064349 -0.048338 -0.022426 -0.018648 -0.049302 0.008864 7C 1f+2 -0.110913 0.082084 -0.011455 -0.032276 -0.082074 0.025684 7C 1f-2 -0.009826 0.047392 0.084136 0.041085 -0.016394 0.022483 7C 1f+3 -0.019810 0.014837 0.023198 -0.001938 -0.023939 0.002604 7C 1f-3 0.141100 -0.086399 -0.065181 -0.024029 -0.043294 -0.037653 8C 1s 0.000874 -0.009930 0.004402 -0.000132 0.000662 0.000741 8C 2s 0.001414 -0.028237 0.012162 0.000391 0.001688 0.003330 8C 3s 0.354274 0.004670 0.003134 -0.001074 0.055171 -0.114720 8C 4s -1.837078 0.939339 -0.309269 -0.137355 -0.366988 0.559145 8C 5s 0.684791 -0.644778 0.080014 0.011570 -0.004043 0.591613 8C 1pz -0.124317 -0.034578 0.024407 -0.015868 -0.025875 0.018136 8C 1px -0.044812 0.014730 -0.054986 0.068511 -0.013954 0.086769 8C 1py 0.042601 -0.009529 0.000151 -0.001846 0.000396 -0.016494 8C 2pz 1.012685 -0.030488 -0.115139 0.340739 0.306465 -0.232109 8C 2px 0.391968 -0.230239 0.282590 -0.349662 -0.024445 -0.745981 8C 2py -0.776491 0.210194 0.142757 -0.252537 -0.134981 0.136314 8C 3pz 0.262312 0.002949 -0.030487 0.106941 0.220205 -0.282736 8C 3px 0.114769 0.143254 0.082187 -0.276368 -0.352795 0.221831 8C 3py 0.192479 -0.111770 -0.021033 -0.046348 -0.039010 0.141163 8C 1dz2 0.322709 0.223677 0.070251 -0.071402 0.068053 -0.141792 8C 1dxz 0.303236 0.167274 -0.104787 0.128977 0.154451 -0.073525 8C 1dyz 0.012173 0.044386 0.072707 -0.124834 -0.141321 0.100560 8C 1dx2y2 -0.054120 0.058892 0.034806 -0.042297 -0.084966 0.082993 8C 1dxy -0.044410 -0.023329 -0.273881 0.336015 0.347082 -0.206156 8C 2dz2 -0.285028 -0.109194 -0.175862 0.202063 -0.068631 0.343255 8C 2dxz -0.575024 -0.110864 0.220886 -0.335531 -0.228688 -0.014739 8C 2dyz 0.336533 -0.006140 -0.123767 0.242857 0.180718 -0.073618 8C 2dx2y2 0.251686 -0.186185 -0.013151 0.088440 0.099120 -0.189007 8C 2dxy 0.223000 -0.087742 0.288666 -0.418796 -0.251032 -0.171789 8C 1f0 -0.102937 -0.022616 -0.036161 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-0.001182 -0.002316 0.015143 0.006635 -0.002582 34O 1dx2y2 -0.001060 0.000606 -0.003384 -0.007329 -0.001639 0.001564 34O 1dxy 0.005483 0.004052 -0.003028 0.010441 -0.000800 -0.011061 34O 2dz2 0.049997 0.118659 -0.080069 0.048280 0.012019 0.046376 34O 2dxz 0.010959 0.070859 -0.046624 0.001034 -0.030811 0.149056 34O 2dyz 0.018469 -0.050987 0.022433 0.050256 0.053067 -0.055103 34O 2dx2y2 -0.074600 -0.061801 0.002089 -0.089408 0.056297 -0.090403 34O 2dxy -0.009649 0.009502 -0.061830 0.059307 0.060032 -0.006668 34O 1f0 0.010961 0.017586 -0.010681 -0.017893 -0.018202 0.017993 34O 1f+1 0.018271 0.006917 0.000363 -0.010681 0.003327 -0.000348 34O 1f-1 -0.002215 -0.008559 0.002360 -0.000364 -0.005302 0.003079 34O 1f+2 -0.002411 -0.003227 0.006762 0.024786 0.010523 -0.009109 34O 1f-2 0.004856 0.005571 -0.006339 -0.002570 -0.017840 0.021000 34O 1f+3 0.011885 0.012323 -0.001494 -0.016372 -0.000786 0.007661 34O 1f-3 -0.008098 -0.011369 -0.010849 -0.010999 -0.004408 0.002816 35O 1s -0.003594 0.012902 0.029767 0.013127 0.005765 0.014716 35O 2s -0.012351 0.042747 0.105534 0.047048 0.017778 0.050037 35O 3s 0.150845 -0.365278 -0.807016 -0.351308 -0.120770 -0.356562 35O 4s -0.654561 0.978903 1.565756 0.529291 0.265256 0.659904 35O 5s -0.563734 0.515457 -1.710151 -0.484511 -0.481476 -1.257329 35O 1pz -0.014006 0.031900 0.055608 0.093519 -0.075874 -0.058947 35O 1px 0.019192 -0.054256 0.192229 0.137883 0.040997 0.126561 35O 1py 0.080029 -0.082628 0.070704 0.025036 -0.144578 -0.104526 35O 2pz -0.048024 -0.026317 -0.123566 -0.205996 0.207824 0.108218 35O 2px -0.317275 0.408177 -0.278423 -0.264353 -0.027567 -0.257285 35O 2py -0.318186 0.338035 -0.074869 -0.023935 0.257262 0.204881 35O 3pz -0.203573 0.238914 -0.008755 0.003306 -0.371662 -0.281751 35O 3px -0.268167 0.288346 -0.301459 0.123133 -0.081063 -0.477229 35O 3py -0.230346 0.042449 0.078382 -0.211128 -0.617672 -0.376439 35O 1dz2 -0.003077 -0.000092 0.006105 -0.008910 -0.000443 -0.005079 35O 1dxz -0.003046 0.001797 -0.001224 -0.005185 -0.003631 0.009413 35O 1dyz -0.002720 0.007345 -0.016140 -0.000003 0.005835 0.005988 35O 1dx2y2 -0.004344 0.000319 -0.007997 -0.007187 0.003286 -0.002276 35O 1dxy -0.007266 0.009214 -0.001591 -0.010594 0.001346 0.003454 35O 2dz2 -0.039387 -0.017013 0.057482 -0.017480 0.052106 0.005816 35O 2dxz -0.021638 -0.043777 -0.040363 -0.065255 0.043808 -0.023618 35O 2dyz 0.010911 0.027736 -0.058064 0.034181 0.094594 0.027521 35O 2dx2y2 -0.056701 -0.008778 -0.042316 -0.053337 -0.073030 -0.126031 35O 2dxy -0.062307 0.052205 -0.069476 -0.017672 -0.014066 0.014891 35O 1f0 0.001220 0.000929 0.010854 -0.009624 -0.007351 -0.014797 35O 1f+1 0.016125 -0.008923 -0.007729 -0.006613 0.000121 0.004029 35O 1f-1 0.004130 0.002264 -0.013203 -0.001878 -0.002512 0.001275 35O 1f+2 -0.006507 -0.000848 -0.007156 0.003373 0.020367 0.016614 35O 1f-2 -0.011951 -0.000823 -0.007698 -0.001225 -0.006385 0.002953 35O 1f+3 -0.011502 -0.000710 0.028019 -0.012225 -0.036640 -0.013719 35O 1f-3 0.015451 -0.023603 -0.021431 0.002456 0.002695 -0.000874 480 481 482 483 484 485 3.16414 3.16906 3.17087 3.17463 3.17667 3.18335 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000400 -0.001783 0.002369 -0.002710 -0.004665 0.002323 0Cu 2s -0.000243 -0.000767 0.000626 -0.000920 -0.001228 0.002811 0Cu 3s -0.005897 -0.025724 0.033524 -0.038627 -0.065888 0.036447 0Cu 4s 0.007419 0.029874 -0.034502 0.046746 0.076700 -0.069965 0Cu 5s 0.009113 0.048547 -0.086214 -0.096796 -0.080579 0.669356 0Cu 6s 0.007100 -0.040972 0.077360 -0.085152 -0.060988 -0.207371 0Cu 1pz 0.016437 0.033974 0.007436 -0.049470 0.003887 0.004577 0Cu 1px 0.008078 0.008373 0.013495 0.004475 0.028414 -0.009489 0Cu 1py -0.007267 0.011274 -0.040383 -0.018878 -0.039414 0.002375 0Cu 2pz -0.062916 -0.131832 -0.029924 0.198321 -0.016896 -0.018175 0Cu 2px -0.031101 -0.032366 -0.052991 -0.018168 -0.114465 0.036793 0Cu 2py 0.027966 -0.044447 0.156828 0.076814 0.158294 -0.009941 0Cu 3pz 0.100426 0.227780 0.058271 -0.379216 0.039644 0.031881 0Cu 3px 0.050708 0.055470 0.094458 0.037980 0.223818 -0.055659 0Cu 3py -0.046256 0.079978 -0.270481 -0.153180 -0.303308 0.023078 0Cu 1dz2 0.002400 0.047828 -0.002383 -0.040675 -0.014577 -0.007171 0Cu 1dxz -0.018486 -0.062796 -0.002411 0.047222 0.002332 -0.012757 0Cu 1dyz -0.056007 0.010298 -0.013061 0.001525 -0.004750 0.000980 0Cu 1dx2y2 -0.019983 -0.030220 -0.019176 0.022117 -0.007476 0.016187 0Cu 1dxy 0.004122 -0.002514 0.084413 0.005161 0.062161 -0.002599 0Cu 2dz2 -0.003815 -0.054351 0.002041 0.049649 0.016764 0.008812 0Cu 2dxz 0.022777 0.073025 -0.000209 -0.060179 -0.003740 0.015192 0Cu 2dyz 0.055664 -0.009048 0.017268 -0.006984 0.007333 -0.001383 0Cu 2dx2y2 0.024001 0.032531 0.025141 -0.028980 0.012591 -0.019301 0Cu 2dxy -0.008328 0.001798 -0.095654 -0.007950 -0.078373 0.002680 0Cu 3dz2 0.012795 -0.043177 -0.008492 0.006223 0.020393 0.019664 0Cu 3dxz 0.018499 0.065515 0.000050 0.005439 0.021237 0.027884 0Cu 3dyz 0.103745 -0.012656 0.003186 0.011825 0.028612 0.010239 0Cu 3dx2y2 0.018188 0.021815 0.028793 0.001928 -0.017680 -0.038399 0Cu 3dxy 0.019579 0.004672 -0.075958 -0.017722 0.010725 -0.009258 0Cu 4pz -0.360655 -0.947862 -0.143100 0.916207 0.027057 0.000381 0Cu 4px -0.166354 -0.255096 -0.303991 -0.089559 -0.509742 -0.134324 0Cu 4py 0.185825 -0.211041 1.043958 0.270755 0.701949 -0.076755 0Cu 4dz2 0.012079 -0.088934 0.044302 0.267873 0.068594 0.189064 0Cu 4dxz 0.042387 0.115887 -0.117241 -0.036504 0.174848 0.327319 0Cu 4dyz 0.057799 0.054044 0.045123 0.292422 -0.060374 -0.004324 0Cu 4dx2y2 0.031679 0.001729 0.094090 -0.053127 0.030054 -0.479214 0Cu 4dxy -0.098363 -0.077937 -0.143867 0.087299 -0.066949 -0.122893 0Cu 1f0 -0.000896 -0.000696 0.001450 0.002174 -0.002832 -0.000563 0Cu 1f+1 -0.000288 -0.002541 0.000169 -0.001976 -0.001258 0.001037 0Cu 1f-1 -0.003751 -0.000429 0.001664 -0.004936 -0.004086 0.001246 0Cu 1f+2 0.002030 0.002916 -0.001434 0.003293 -0.003196 0.000716 0Cu 1f-2 0.004847 -0.000787 0.000513 -0.000890 -0.005098 0.001267 0Cu 1f+3 -0.002477 -0.000417 -0.002192 -0.004259 0.000602 0.001211 0Cu 1f-3 -0.001063 0.000779 0.002940 -0.000254 -0.002645 0.001053 1Cu 1s -0.000282 -0.001620 0.001402 0.003577 0.004580 0.002031 1Cu 2s -0.000324 -0.000665 0.000419 0.001184 0.001171 0.002682 1Cu 3s -0.004416 -0.023323 0.019942 0.050963 0.064631 0.032226 1Cu 4s 0.007102 0.026505 -0.019610 -0.059505 -0.075164 -0.064897 1Cu 5s -0.005208 0.055245 -0.094361 0.050759 0.089859 0.665540 1Cu 6s -0.000464 -0.027013 0.060858 0.115589 0.060022 -0.219962 1Cu 1pz -0.018451 -0.042178 0.005533 -0.041188 -0.001015 -0.004937 1Cu 1px -0.009852 -0.010274 -0.013537 0.002152 0.026046 0.009245 1Cu 1py 0.007522 -0.009075 0.044819 -0.004130 -0.038531 -0.002942 1Cu 2pz 0.071032 0.164882 -0.022091 0.165902 0.002279 0.019600 1Cu 2px 0.038218 0.039978 0.053270 -0.008969 -0.105152 -0.035824 1Cu 2py -0.028951 0.035918 -0.175152 0.019096 0.154762 0.012265 1Cu 3pz -0.116245 -0.291862 0.041177 -0.321683 0.005612 -0.034435 1Cu 3px -0.064275 -0.069739 -0.096249 0.021321 0.207005 0.053700 1Cu 3py 0.047906 -0.065451 0.308629 -0.050854 -0.296315 -0.027829 1Cu 1dz2 0.004344 0.051280 -0.012849 0.028617 0.019329 -0.007490 1Cu 1dxz -0.019021 -0.067611 0.007896 -0.032791 -0.011019 -0.012745 1Cu 1dyz -0.054627 0.008731 -0.012935 -0.005054 0.002630 0.000829 1Cu 1dx2y2 -0.022524 -0.034921 -0.012325 -0.020100 0.001846 0.015577 1Cu 1dxy 0.005431 0.005785 0.083291 0.021414 -0.058202 -0.002112 1Cu 2dz2 -0.005683 -0.058935 0.014547 -0.035938 -0.022423 0.009355 1Cu 2dxz 0.023939 0.079307 -0.013964 0.042083 0.013929 0.015423 1Cu 2dyz 0.054645 -0.006501 0.015278 0.011329 -0.005211 -0.000804 1Cu 2dx2y2 0.026610 0.038933 0.016600 0.027831 -0.006032 -0.018687 1Cu 2dxy -0.010136 -0.008391 -0.094961 -0.021905 0.073331 0.002318 1Cu 3dz2 0.008515 -0.040640 -0.004384 -0.001856 -0.022593 0.019700 1Cu 3dxz 0.014936 0.064851 0.007552 -0.016969 -0.013793 0.028017 1Cu 3dyz 0.099602 -0.010862 0.010450 -0.013370 -0.021837 0.007819 1Cu 3dx2y2 0.023392 0.020353 0.024940 0.001838 0.020629 -0.039721 1Cu 3dxy 0.021643 0.007695 -0.078932 -0.008413 -0.010246 -0.010959 1Cu 4pz 0.400005 1.091471 -0.093889 0.704820 0.154467 0.005932 1Cu 4px 0.195604 0.286993 0.308943 -0.054444 -0.451661 0.143288 1Cu 4py -0.190444 0.158043 -1.096064 -0.091348 0.670457 0.083809 1Cu 4dz2 -0.012971 -0.111611 0.125406 -0.221608 -0.078703 0.194416 1Cu 4dxz 0.031850 0.130090 -0.103345 -0.022182 -0.152565 0.341438 1Cu 4dyz 0.026064 0.006038 0.140755 -0.256737 0.055505 -0.009002 1Cu 4dx2y2 0.053246 0.009495 0.063910 0.082320 -0.032212 -0.496274 1Cu 4dxy -0.104157 -0.105594 -0.115633 -0.101357 0.045547 -0.129303 1Cu 1f0 0.000946 0.001321 -0.001824 0.001547 -0.002487 0.000545 1Cu 1f+1 0.000323 0.002220 0.000398 -0.002164 -0.000993 -0.001091 1Cu 1f-1 0.003648 0.000076 -0.000167 -0.004994 -0.003834 -0.001338 1Cu 1f+2 -0.001661 -0.002028 0.000317 0.003716 -0.003238 -0.000605 1Cu 1f-2 -0.004613 0.001159 -0.000260 -0.000790 -0.005005 -0.001278 1Cu 1f+3 0.002396 -0.000381 0.003157 -0.003514 0.000586 -0.001232 1Cu 1f-3 0.001183 -0.000590 -0.002812 -0.000936 -0.002625 -0.001057 2C 1s -0.020077 0.007051 0.011228 0.006491 0.001376 0.001828 2C 2s -0.059946 0.021003 0.033369 0.019236 0.002703 0.006270 2C 3s -0.097838 0.045511 0.041760 0.146689 0.304234 -0.099412 2C 4s 2.183028 -0.881497 -1.151302 -1.197523 -1.775380 0.397654 2C 5s 0.357627 0.175791 -0.704383 0.786841 -1.111580 0.379320 2C 1pz -0.026753 0.010147 0.012630 0.056793 0.083993 0.004025 2C 1px -0.012819 0.001635 0.016206 0.006180 -0.018570 0.016248 2C 1py 0.024390 -0.017587 -0.008677 -0.040622 0.075965 -0.088106 2C 2pz 0.561966 -0.319055 -0.214834 -0.627568 -0.953292 0.079039 2C 2px 0.141221 -0.027626 -0.053072 -0.153762 0.203814 -0.109864 2C 2py 0.206824 -0.004693 -0.181079 0.261208 -0.971069 0.682888 2C 3pz 0.486896 0.117142 -0.426298 -0.164192 -0.317561 -0.054973 2C 3px -0.056533 -0.669037 0.191925 -0.031627 0.000253 -0.155890 2C 3py 0.028211 -0.080360 -0.091269 0.389288 -0.390784 0.494634 2C 1dz2 -0.239083 -0.113530 0.193857 0.284006 0.039424 0.199922 2C 1dxz 0.045677 0.306421 -0.180593 -0.036405 0.013773 -0.006263 2C 1dyz -0.055841 0.103426 0.016001 -0.102005 0.028173 -0.106866 2C 1dx2y2 -0.140213 0.279538 -0.066080 0.348217 -0.104452 0.435311 2C 1dxy -0.118295 0.052713 0.045714 0.193753 -0.016859 0.190823 2C 2dz2 0.345585 0.016034 -0.182294 -0.423990 -0.320923 -0.193248 2C 2dxz -0.078628 -0.245230 0.109699 0.124566 -0.109649 0.094638 2C 2dyz 0.303583 -0.189496 -0.128908 -0.053560 -0.335067 0.226396 2C 2dx2y2 0.166794 -0.278117 0.052642 -0.470787 0.453294 -0.633487 2C 2dxy 0.174543 -0.079296 -0.101613 -0.350965 0.063217 -0.255515 2C 1f0 0.117044 -0.051902 -0.038545 -0.121845 -0.128888 -0.074683 2C 1f+1 0.081264 -0.060371 -0.027028 -0.060950 -0.109667 -0.025735 2C 1f-1 0.144166 0.015224 -0.088518 -0.082736 -0.033290 -0.002874 2C 1f+2 0.011393 0.052877 -0.006468 -0.091391 -0.005037 -0.078071 2C 1f-2 0.013069 -0.121159 0.043414 -0.066942 -0.024587 -0.027606 2C 1f+3 0.008923 -0.021031 0.002801 -0.011712 -0.017762 0.007586 2C 1f-3 0.026234 0.065020 -0.064963 0.055527 -0.002137 0.030705 3C 1s 0.019933 -0.013933 -0.000539 0.000242 -0.004769 0.003134 3C 2s 0.059677 -0.041198 -0.001085 -0.000051 -0.014067 0.010036 3C 3s 0.081901 -0.095539 -0.058215 0.221433 -0.142584 -0.090685 3C 4s -2.087531 1.692207 0.392828 -1.135299 1.029464 0.256318 3C 5s -0.203358 0.494306 -0.034436 -1.112606 -0.677919 0.285143 3C 1pz -0.027684 0.015475 -0.010712 0.072993 0.047417 -0.088045 3C 1px -0.012831 -0.023998 -0.010463 -0.001203 -0.026962 -0.017331 3C 1py -0.026173 0.022092 0.008606 -0.065836 0.052352 -0.011049 3C 2pz -0.121684 0.189112 0.121897 -0.761412 -0.300639 0.646575 3C 2px -0.101967 0.305674 0.152184 -0.076398 0.133037 0.214342 3C 2py 0.526959 -0.423264 -0.193219 0.551648 -0.566838 -0.027970 3C 3pz 0.055917 0.152795 0.259922 -0.286266 -0.348782 0.459623 3C 3px -0.319986 -0.155221 -0.612604 -0.220470 -0.184011 0.167381 3C 3py 0.360378 -0.399280 -0.084688 0.253031 -0.188353 0.152063 3C 1dz2 -0.208054 0.130383 0.073431 -0.016198 0.380841 -0.400984 3C 1dxz -0.155038 0.026768 -0.048307 0.056060 0.319489 -0.344317 3C 1dyz -0.032856 0.153385 0.125640 0.008374 0.011975 0.009233 3C 1dx2y2 -0.036919 0.093591 0.093813 -0.035978 0.079548 -0.019143 3C 1dxy -0.244263 -0.137696 -0.354984 -0.053377 -0.063325 0.033127 3C 2dz2 0.309269 -0.195839 -0.049998 -0.021283 -0.537242 0.531541 3C 2dxz 0.130832 0.024528 0.090649 -0.320728 -0.421314 0.515632 3C 2dyz 0.277273 -0.266742 -0.152221 0.182038 -0.149005 -0.087777 3C 2dx2y2 0.057235 -0.093174 -0.146257 0.273923 -0.035481 -0.101303 3C 2dxy 0.289644 -0.083624 0.252911 0.057894 -0.115700 -0.062773 3C 1f0 0.050522 -0.040704 -0.026691 0.017108 -0.058615 0.010157 3C 1f+1 0.039956 0.012768 0.011234 0.023199 -0.058375 0.032285 3C 1f-1 -0.123181 -0.002756 -0.048380 -0.125100 0.120644 -0.094093 3C 1f+2 0.065444 -0.053299 -0.025814 -0.010987 -0.066305 0.017400 3C 1f-2 0.111503 -0.004336 0.111745 0.005707 0.055475 -0.048312 3C 1f+3 -0.083620 0.089850 0.048207 -0.055965 0.037128 -0.011594 3C 1f-3 0.059771 -0.079454 -0.081733 0.099931 -0.079926 0.035560 4C 1s 0.003964 -0.001623 0.000684 -0.003561 0.000683 -0.002681 4C 2s 0.012638 -0.004924 0.001542 -0.009952 0.003128 -0.006885 4C 3s 0.321274 -0.177691 -0.087657 -0.677902 -0.241525 -0.127679 4C 4s -1.676361 0.944212 0.318164 3.112189 1.244352 0.524218 4C 5s -1.066226 0.304504 0.262537 1.181732 1.027765 -0.205204 4C 1pz -0.086644 0.009971 0.047399 0.004631 0.097183 -0.046267 4C 1px 0.023509 0.049106 -0.020460 -0.000528 0.019558 -0.020316 4C 1py -0.054186 0.040404 0.016713 0.017821 0.017445 -0.009745 4C 2pz 0.612293 -0.222471 -0.383565 0.403864 -1.330453 0.774376 4C 2px -0.077037 0.306524 -0.405379 0.142621 0.135716 0.252521 4C 2py 0.488845 -0.129728 -0.397413 0.041802 -0.637634 0.287455 4C 3pz 0.062553 -0.177262 -0.436174 1.076628 -0.889964 0.625102 4C 3px 0.303765 1.078005 -0.726566 0.082203 -0.197584 0.279214 4C 3py 0.244745 0.273925 -0.635749 0.363300 -0.209081 -0.184455 4C 1dz2 0.019099 0.053253 -0.055788 0.126172 -0.022602 0.139567 4C 1dxz -0.037761 0.000300 -0.020882 0.187597 -0.026288 0.106421 4C 1dyz 0.060493 -0.126789 0.035266 -0.202351 -0.066525 -0.098784 4C 1dx2y2 0.043203 -0.102571 0.020739 -0.121748 0.001990 0.009142 4C 1dxy 0.140521 0.094605 -0.046559 -0.161247 -0.081082 -0.031114 4C 2dz2 -0.082546 -0.045712 0.254677 -0.338171 0.183729 -0.421693 4C 2dxz -0.060343 0.088004 -0.025993 -0.565524 0.431128 -0.330864 4C 2dyz -0.530926 0.360369 0.110198 0.732258 0.345788 0.256474 4C 2dx2y2 -0.085110 0.056092 -0.099023 0.429462 -0.185714 0.059585 4C 2dxy -0.363525 0.131899 -0.050839 0.588832 0.361184 0.180369 4C 1f0 0.062517 -0.057092 0.015035 -0.026187 -0.060545 0.036497 4C 1f+1 0.097470 -0.015336 -0.025407 -0.183516 -0.104202 -0.021969 4C 1f-1 0.236380 -0.062181 -0.157715 -0.056433 -0.079222 0.010858 4C 1f+2 -0.083638 0.135537 -0.028699 0.162827 -0.066939 0.089101 4C 1f-2 0.052885 0.021355 -0.037599 -0.018894 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0.302427 -0.452252 0.746128 1.075140 0.592562 6C 1dz2 0.032710 -0.052903 -0.082899 -0.003222 0.062555 -0.075707 6C 1dxz 0.109708 -0.004579 0.130039 -0.002847 0.038880 -0.003001 6C 1dyz 0.110712 -0.084550 -0.022766 -0.062646 0.243823 0.107989 6C 1dx2y2 -0.013709 0.000461 0.045105 0.039926 -0.238966 -0.155569 6C 1dxy 0.019083 0.026282 0.067034 -0.048187 -0.042783 -0.011761 6C 2dz2 -0.155963 0.027762 -0.001870 0.155222 -0.190059 0.150654 6C 2dxz -0.064446 0.076775 -0.015597 -0.256369 -0.290830 -0.062291 6C 2dyz -0.552010 0.590127 0.163307 0.094783 -0.893810 -0.344195 6C 2dx2y2 -0.005042 0.334864 0.079741 -0.091745 0.650937 0.495406 6C 2dxy -0.142703 -0.137792 -0.122629 0.325691 0.166017 0.090915 6C 1f0 -0.071831 0.125669 0.078830 0.057354 0.111330 0.048290 6C 1f+1 -0.067046 0.025967 -0.101124 0.040954 0.127213 0.087048 6C 1f-1 -0.012963 0.014203 0.000752 -0.069528 -0.059346 -0.071061 6C 1f+2 -0.172961 0.058369 -0.083591 -0.041029 -0.034117 -0.003923 6C 1f-2 -0.188631 0.078883 -0.038393 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0.101826 0.034937 0.162621 -0.098087 30O 2dxy 0.021609 0.043736 0.054753 0.040332 0.047108 -0.030513 30O 1f0 -0.012570 0.009044 0.001850 -0.008952 0.023001 -0.008498 30O 1f+1 0.005776 -0.005594 0.011763 0.002479 0.002890 0.005249 30O 1f-1 0.005686 0.002619 0.015790 0.007537 0.005818 -0.000914 30O 1f+2 0.008788 0.000566 0.006921 0.007843 0.018960 -0.013940 30O 1f-2 0.014037 -0.002881 0.006962 -0.007705 -0.015603 0.005803 30O 1f+3 -0.009620 -0.013228 -0.013115 -0.007589 0.013379 -0.016190 30O 1f-3 0.001501 0.008926 0.014322 -0.002172 -0.004872 0.000108 31O 1s -0.020677 -0.006689 -0.029157 0.008646 -0.002105 -0.000280 31O 2s -0.072119 -0.023218 -0.101844 0.028880 -0.006841 -0.001302 31O 3s 0.591447 0.144086 0.772960 -0.187205 0.141884 0.045462 31O 4s -1.402649 -0.125266 -1.577268 0.183411 -0.822473 -0.271467 31O 5s 1.049682 1.238685 2.675530 -0.682220 -1.406230 -0.702022 31O 1pz -0.012214 -0.060251 -0.007161 0.016053 0.016642 -0.055639 31O 1px 0.012990 0.166224 0.239317 -0.079090 -0.231617 -0.137136 31O 1py 0.018789 -0.010282 0.080859 0.038738 -0.016355 0.004349 31O 2pz -0.088817 0.219878 0.000710 -0.070133 -0.278161 0.017041 31O 2px 0.135514 -0.440981 -0.442639 0.228349 0.757963 0.388404 31O 2py 0.092538 -0.049803 -0.143533 0.017825 0.344485 0.137417 31O 3pz -0.042280 0.080047 0.011005 -0.083027 -0.388818 -0.103008 31O 3px -0.168597 -0.125347 -0.309769 0.303207 0.166360 0.017964 31O 3py 0.067978 -0.022467 0.232143 -0.073612 0.278012 -0.131382 31O 1dz2 0.003491 -0.002115 -0.001220 0.006598 0.007449 0.000443 31O 1dxz 0.002442 0.001235 -0.008756 0.001039 0.002841 -0.001005 31O 1dyz -0.003388 -0.001478 -0.002415 -0.007071 0.007555 0.001008 31O 1dx2y2 -0.008166 0.006392 0.002072 -0.001982 -0.006289 -0.004927 31O 1dxy -0.001041 0.005061 -0.000764 0.003407 -0.005922 -0.005137 31O 2dz2 -0.041471 -0.013125 -0.078111 0.102213 0.076085 0.022331 31O 2dxz -0.000489 -0.053076 -0.057128 0.045971 0.046992 0.007253 31O 2dyz -0.010496 0.007822 0.002075 -0.059878 -0.008293 -0.005601 31O 2dx2y2 -0.028713 0.082284 0.112348 -0.012483 -0.152547 -0.101153 31O 2dxy 0.022320 0.044541 0.066682 -0.028922 -0.043995 -0.030885 31O 1f0 0.011361 -0.012627 -0.000229 -0.007974 0.022174 0.008438 31O 1f+1 -0.006400 0.005345 -0.011503 -0.000975 0.003212 -0.004827 31O 1f-1 -0.006184 -0.002321 -0.017355 0.003322 0.005328 0.001345 31O 1f+2 -0.009202 -0.001402 -0.009055 0.005609 0.018715 0.014620 31O 1f-2 -0.014039 0.003108 -0.003564 -0.009291 -0.015694 -0.006163 31O 1f+3 0.009096 0.010511 0.014656 -0.006444 0.015010 0.016939 31O 1f-3 -0.001648 -0.008820 -0.013176 -0.004334 -0.005935 0.000117 32O 1s -0.000455 0.000678 -0.004368 0.004383 0.006569 -0.009459 32O 2s -0.001823 0.002284 -0.015591 0.013933 0.021532 -0.031431 32O 3s 0.019182 -0.011922 0.117424 -0.066298 -0.118929 0.191815 32O 4s -0.045897 0.006339 -0.205325 0.091233 0.174984 -0.286409 32O 5s -0.004249 -0.078812 0.237391 -0.557572 -0.693083 0.692006 32O 1pz 0.012258 0.019594 0.014306 0.008615 -0.003369 -0.029458 32O 1px -0.000981 0.025981 -0.036497 -0.006772 0.022298 0.075538 32O 1py -0.019939 -0.011387 -0.049498 0.032230 0.065956 -0.047506 32O 2pz -0.007832 -0.023502 -0.031372 -0.040360 -0.008941 0.077858 32O 2px 0.015709 -0.035422 0.064827 0.089179 0.045599 -0.216728 32O 2py 0.027702 0.012721 0.087915 -0.128232 -0.192463 0.158200 32O 3pz 0.018054 0.009970 -0.017561 -0.064573 0.045791 -0.086402 32O 3px 0.025659 0.043553 -0.011946 -0.127610 -0.052190 0.199658 32O 3py -0.062663 -0.083915 -0.010592 -0.087903 -0.122368 0.007722 32O 1dz2 0.000445 0.001158 0.001735 0.006199 0.000838 -0.002790 32O 1dxz -0.000348 -0.002848 -0.000325 -0.002706 0.003751 -0.004047 32O 1dyz -0.000010 0.001103 -0.000752 -0.001197 0.003045 -0.000557 32O 1dx2y2 0.000579 0.000169 -0.000267 -0.003599 -0.000165 0.003746 32O 1dxy -0.000732 -0.001075 0.001892 -0.004478 -0.007339 0.001410 32O 2dz2 0.015931 0.030937 -0.001518 -0.000636 -0.025077 0.028667 32O 2dxz -0.026018 -0.051759 0.004778 -0.048663 -0.021406 0.014564 32O 2dyz 0.011697 0.017119 -0.019766 -0.030739 0.015026 0.010682 32O 2dx2y2 -0.006968 -0.010238 -0.010989 -0.020041 0.008257 0.013300 32O 2dxy 0.013222 -0.003579 0.037764 0.029107 0.010435 -0.046525 32O 1f0 -0.001522 -0.004270 0.004964 -0.003452 -0.006346 -0.000238 32O 1f+1 -0.000818 -0.000346 -0.003480 -0.000002 0.003852 0.000224 32O 1f-1 -0.002754 -0.006236 0.004658 -0.003253 -0.002781 0.001413 32O 1f+2 0.000365 0.003112 -0.002027 0.002726 0.003194 0.001869 32O 1f-2 0.001411 0.001033 0.002544 0.001655 -0.006170 0.001604 32O 1f+3 -0.000766 -0.001010 -0.001185 -0.002970 -0.002006 0.003159 32O 1f-3 -0.000713 -0.000554 0.001056 -0.002681 -0.002868 -0.000180 33O 1s -0.002613 -0.024113 0.009575 0.005576 0.007742 0.000581 33O 2s -0.009725 -0.083666 0.033426 0.017745 0.025804 0.002368 33O 3s 0.059390 0.634235 -0.237551 -0.200214 -0.154059 0.005062 33O 4s -0.129200 -1.267120 0.433352 0.824417 0.033210 -0.141365 33O 5s 0.719068 2.215777 -1.370699 0.706988 -0.749683 -0.535434 33O 1pz -0.068789 -0.064449 0.012327 -0.061450 -0.041220 0.025722 33O 1px 0.095474 0.123257 -0.153218 0.116562 -0.122483 -0.084443 33O 1py 0.057695 0.082505 -0.009517 -0.021743 -0.007984 -0.065969 33O 2pz 0.180622 0.133530 -0.085742 0.423360 -0.086592 -0.175324 33O 2px -0.209409 -0.229655 0.357899 -0.500006 0.346208 0.251839 33O 2py -0.089268 -0.161564 -0.019304 0.091179 0.020429 0.109803 33O 3pz -0.007039 -0.122970 -0.077675 0.261228 0.136933 0.181568 33O 3px -0.051082 -0.237409 0.193671 -0.309834 0.137705 0.061238 33O 3py 0.111981 -0.068095 -0.004280 0.075308 0.197709 -0.052549 33O 1dz2 -0.004453 0.003723 0.003141 0.001462 0.001009 0.001608 33O 1dxz -0.001410 0.001346 0.004107 -0.011427 -0.005384 0.005382 33O 1dyz 0.000464 0.004071 0.000172 0.007329 0.004140 -0.001307 33O 1dx2y2 0.009393 0.002777 0.000397 0.005042 -0.005416 -0.000986 33O 1dxy 0.001421 -0.007065 -0.003241 0.004383 -0.002922 -0.002157 33O 2dz2 -0.053073 0.013830 0.030832 -0.092235 -0.035338 0.058974 33O 2dxz -0.050491 -0.065019 0.063876 -0.049330 0.000327 0.033138 33O 2dyz -0.005688 -0.035326 0.026618 0.005332 0.059899 -0.005636 33O 2dx2y2 0.044799 0.055476 -0.056720 0.082135 -0.063536 -0.024071 33O 2dxy 0.020825 0.039213 -0.020882 0.074338 -0.039347 -0.039678 33O 1f0 0.007022 -0.005277 -0.006781 0.006899 0.000899 -0.007009 33O 1f+1 0.002476 0.015191 -0.003989 -0.038602 0.007328 0.020449 33O 1f-1 0.012239 0.017812 -0.015710 0.007650 -0.000828 -0.003652 33O 1f+2 -0.002797 -0.010315 0.003555 0.011160 -0.008018 0.001963 33O 1f-2 -0.014699 -0.013523 0.008172 -0.002682 -0.000813 0.000835 33O 1f+3 0.008261 -0.001642 -0.006072 0.001948 0.008708 0.001346 33O 1f-3 -0.003437 -0.006870 -0.004214 -0.007173 -0.006912 0.001213 34O 1s 0.009313 0.018816 0.021680 0.006573 -0.000127 -0.000549 34O 2s 0.032708 0.064976 0.075129 0.023278 0.001418 -0.001679 34O 3s -0.227797 -0.486641 -0.575990 -0.200364 0.048535 0.043457 34O 4s 0.432016 0.872566 1.214561 0.570923 -0.484330 -0.264604 34O 5s -1.428074 -1.600588 -1.965761 -0.414732 -1.144322 -0.521789 34O 1pz -0.062717 -0.005989 -0.134177 0.059705 0.016676 -0.082573 34O 1px 0.165075 0.097513 0.110437 0.012514 0.170558 0.080932 34O 1py 0.033554 0.052015 -0.019114 0.068742 0.003941 0.025208 34O 2pz 0.095442 0.014566 0.251736 -0.117064 -0.021700 0.167441 34O 2px -0.392719 -0.221083 -0.169723 0.086682 -0.687964 -0.334900 34O 2py -0.042364 -0.109168 0.024410 -0.112021 0.138385 0.035777 34O 3pz -0.011287 0.196254 -0.017330 0.129715 0.066245 -0.067509 34O 3px -0.174166 -0.160581 -0.169549 0.152141 -0.280768 0.054587 34O 3py -0.026678 -0.125387 -0.199900 -0.227771 0.021112 -0.209340 34O 1dz2 0.000319 -0.001904 0.004897 0.004225 0.007280 0.001745 34O 1dxz 0.004637 -0.000552 -0.006021 -0.000613 0.001840 0.002304 34O 1dyz 0.001864 -0.000648 -0.000196 -0.001902 0.007446 0.001675 34O 1dx2y2 -0.007820 -0.000335 0.000852 0.003495 -0.010109 -0.004966 34O 1dxy -0.004251 0.005600 -0.000855 -0.001994 0.006264 0.000896 34O 2dz2 0.015430 0.044238 0.027036 0.050119 0.020278 -0.006714 34O 2dxz 0.051670 0.064274 0.048795 0.004889 0.090203 0.050131 34O 2dyz -0.004338 -0.035695 -0.012828 -0.007155 0.048968 0.024819 34O 2dx2y2 -0.111968 -0.034218 -0.063584 0.019969 -0.091831 -0.053034 34O 2dxy -0.036977 0.011002 0.015496 -0.019359 -0.045997 -0.027802 34O 1f0 0.005487 0.004478 0.017261 0.001091 0.005294 0.002345 34O 1f+1 0.009944 -0.009324 -0.001434 -0.009173 0.019659 0.007344 34O 1f-1 -0.000770 0.000250 0.004500 -0.005892 -0.008254 -0.002581 34O 1f+2 -0.003032 0.004028 -0.007793 -0.001848 0.003632 -0.000419 34O 1f-2 0.018373 0.004411 0.022348 0.000157 -0.004453 -0.001234 34O 1f+3 -0.008702 0.000761 -0.002562 -0.003284 -0.005999 -0.007543 34O 1f-3 0.003500 0.002718 0.017114 -0.008117 -0.034344 -0.019825 35O 1s 0.016784 0.024432 -0.020444 -0.004994 0.007056 -0.000567 35O 2s 0.058765 0.085357 -0.071281 -0.018475 0.023834 -0.002303 35O 3s -0.502318 -0.650229 0.568127 0.057215 -0.185328 0.051774 35O 4s 1.290285 1.362182 -1.283038 0.379732 0.437470 -0.278577 35O 5s -0.409885 -2.255255 1.494461 2.122140 -0.245921 -0.696701 35O 1pz 0.066451 -0.039252 0.031779 0.101392 -0.042164 -0.057099 35O 1px -0.022503 0.228979 -0.065232 -0.260918 -0.022334 0.106491 35O 1py -0.022744 -0.011154 -0.056251 -0.016910 0.015789 -0.074202 35O 2pz -0.102316 0.094319 -0.092549 -0.077685 0.046931 0.049798 35O 2px 0.315787 -0.402132 -0.010450 0.935373 0.102373 -0.393847 35O 2py 0.182633 0.038120 0.061327 0.231849 -0.005805 0.069680 35O 3pz 0.143816 0.313108 -0.215057 0.037307 0.241839 0.187634 35O 3px 0.016753 -0.073971 0.210652 0.356702 0.163909 0.009070 35O 3py 0.059695 0.035089 -0.104471 0.201391 0.075488 -0.092252 35O 1dz2 -0.007486 0.000590 -0.001856 -0.005649 -0.004065 0.004029 35O 1dxz -0.005734 0.003507 0.003860 -0.002769 -0.001795 0.000883 35O 1dyz -0.000818 0.002117 0.001916 0.007069 0.004257 0.000150 35O 1dx2y2 0.006407 -0.002279 -0.001342 0.010870 0.000725 -0.004139 35O 1dxy -0.004395 -0.006597 -0.001336 0.006350 0.001369 0.000595 35O 2dz2 -0.046613 0.065809 -0.009185 -0.069003 -0.032810 0.044807 35O 2dxz -0.054777 0.068376 0.004533 -0.105152 0.012342 0.059779 35O 2dyz -0.024813 0.017380 -0.014198 -0.001696 0.046621 0.005566 35O 2dx2y2 -0.007106 -0.096234 0.066147 0.168101 -0.043639 -0.068885 35O 2dxy 0.009886 -0.016664 0.012825 -0.002456 -0.002026 0.016165 35O 1f0 -0.005406 -0.007570 0.004538 -0.015951 0.006654 0.013601 35O 1f+1 0.001789 -0.011379 0.002454 -0.006284 0.002517 -0.001308 35O 1f-1 -0.002890 -0.005232 0.004442 0.012436 0.004478 -0.003845 35O 1f+2 0.003343 0.018079 -0.005490 0.008482 -0.005307 -0.008851 35O 1f-2 0.004125 -0.002745 0.001368 0.022302 -0.014119 -0.012533 35O 1f+3 -0.017650 -0.018499 0.008890 0.000249 -0.011346 0.002101 35O 1f-3 -0.016792 0.003080 0.012064 -0.020261 -0.006453 0.006233 486 487 488 489 490 491 3.21443 3.21718 3.23528 3.24270 3.24801 3.25625 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.001112 0.002528 0.009906 0.000774 -0.000112 -0.000603 0Cu 2s 0.000724 0.000431 0.001154 0.003989 0.000098 0.000571 0Cu 3s -0.014044 0.035328 0.137672 0.017451 -0.001370 -0.007269 0Cu 4s 0.002670 -0.038306 -0.130460 -0.044444 0.000618 0.003172 0Cu 5s 0.091541 -0.002102 -0.211180 -0.484622 -0.009080 -0.208758 0Cu 6s 0.084214 0.026298 -0.017302 0.345085 -0.016148 0.100924 0Cu 1pz -0.009883 -0.014298 -0.007751 0.017371 0.002365 0.013626 0Cu 1px -0.008727 -0.009349 0.024634 -0.045062 -0.003092 -0.012878 0Cu 1py -0.011768 0.013587 -0.007855 0.007721 0.003051 -0.001605 0Cu 2pz 0.039651 0.057647 0.031204 -0.067764 -0.006505 -0.053997 0Cu 2px 0.035025 0.037611 -0.099337 0.178977 0.013458 0.051677 0Cu 2py 0.047469 -0.054378 0.031760 -0.029156 -0.013339 0.004843 0Cu 3pz -0.076791 -0.110705 -0.059777 0.112838 -0.020914 0.097234 0Cu 3px -0.066691 -0.072835 0.190274 -0.327662 -0.038200 -0.100922 0Cu 3py -0.090800 0.103835 -0.061200 0.037462 0.037320 0.009819 0Cu 1dz2 -0.019630 -0.047921 0.021695 -0.012765 -0.033060 0.039499 0Cu 1dxz 0.027952 0.095436 0.027243 -0.000277 0.003875 -0.006285 0Cu 1dyz -0.028871 0.021422 -0.003291 0.001424 0.015358 0.035094 0Cu 1dx2y2 -0.025084 0.028242 -0.054856 0.028652 0.001636 0.017286 0Cu 1dxy 0.098844 -0.021409 0.012097 0.019718 -0.037915 -0.001914 0Cu 2dz2 0.022355 0.056971 -0.019946 0.013329 0.039019 -0.046815 0Cu 2dxz -0.036372 -0.114010 -0.025595 -0.004261 -0.001016 0.007123 0Cu 2dyz 0.034633 -0.032114 0.006997 -0.000431 -0.021308 -0.031311 0Cu 2dx2y2 0.034130 -0.038220 0.055941 -0.030510 -0.001801 -0.020551 0Cu 2dxy -0.117796 0.022133 -0.022785 -0.020280 0.047077 0.004908 0Cu 3dz2 0.023835 0.001870 -0.081167 -0.036210 0.034887 -0.064175 0Cu 3dxz 0.013360 -0.018305 -0.103986 -0.036881 -0.044808 -0.003675 0Cu 3dyz -0.002072 0.023258 -0.031920 -0.044564 0.034043 -0.172253 0Cu 3dx2y2 -0.045642 0.023253 0.150836 0.055035 -0.001411 -0.007985 0Cu 3dxy -0.026917 0.037140 0.075599 -0.007347 0.025691 -0.028164 0Cu 4pz 0.278020 0.138045 0.143778 -0.181027 0.585222 -0.202402 0Cu 4px 0.187185 0.163389 -0.364284 0.688398 0.299675 0.334196 0Cu 4py 0.096793 -0.354576 0.056805 0.140045 -0.255605 -0.354523 0Cu 4dz2 0.093201 0.110156 -0.522366 -0.262882 0.118638 -0.328182 0Cu 4dxz 0.166707 -0.277808 -0.767554 -0.486900 -0.035075 -0.117952 0Cu 4dyz 0.130213 0.114918 -0.111131 -0.053119 0.519080 -0.513712 0Cu 4dx2y2 -0.231499 0.053009 1.233190 0.541385 0.112793 0.180660 0Cu 4dxy -0.267375 0.036710 0.361128 0.133648 0.283732 -0.162122 0Cu 1f0 -0.001279 0.002134 0.001903 -0.001267 0.002931 0.003992 0Cu 1f+1 0.001100 0.001043 -0.002425 -0.002567 -0.004397 -0.002147 0Cu 1f-1 -0.001831 -0.001913 -0.001578 -0.005747 -0.004169 0.005647 0Cu 1f+2 -0.000052 0.002321 -0.003665 0.003479 0.011007 0.002650 0Cu 1f-2 -0.000774 0.000129 -0.002902 -0.005332 0.005801 0.001096 0Cu 1f+3 0.001071 -0.000568 -0.003947 0.001966 -0.007576 -0.003033 0Cu 1f-3 0.001746 -0.000656 -0.002594 -0.004541 0.001152 0.004645 1Cu 1s 0.001226 -0.002464 -0.009592 0.002622 -0.000417 0.000092 1Cu 2s -0.000598 -0.000352 -0.000518 0.004283 0.000105 0.000599 1Cu 3s 0.015812 -0.034306 -0.132278 0.043249 -0.005542 0.002292 1Cu 4s -0.005553 0.036676 0.121305 -0.070631 0.003789 -0.005453 1Cu 5s -0.070893 -0.003195 0.070752 -0.498974 -0.005638 -0.213383 1Cu 6s -0.091520 -0.023276 0.093749 0.332064 -0.019090 0.104805 1Cu 1pz -0.009715 -0.015208 -0.011609 -0.014977 -0.001530 -0.013088 1Cu 1px -0.008561 -0.008546 0.032858 0.040494 0.003971 0.011766 1Cu 1py -0.012527 0.012343 -0.009176 -0.005209 -0.002662 0.001770 1Cu 2pz 0.038844 0.061130 0.046370 0.058156 0.003141 0.051814 1Cu 2px 0.034379 0.034396 -0.132045 -0.160591 -0.017007 -0.047193 1Cu 2py 0.050404 -0.049490 0.036747 0.019053 0.011756 -0.005503 1Cu 3pz -0.073555 -0.115421 -0.086630 -0.094757 0.026949 -0.093070 1Cu 3px -0.065710 -0.066538 0.250975 0.292502 0.044781 0.092475 1Cu 3py -0.094987 0.095298 -0.067938 -0.018898 -0.034511 -0.008570 1Cu 1dz2 0.017380 0.047546 -0.018824 -0.010931 -0.035252 0.040747 1Cu 1dxz -0.027496 -0.095637 -0.025647 0.008562 0.007366 -0.005643 1Cu 1dyz 0.029992 -0.020779 0.004275 0.000096 0.015516 0.034705 1Cu 1dx2y2 0.026790 -0.027769 0.058109 0.017563 0.003368 0.014732 1Cu 1dxy -0.099045 0.020162 -0.007833 0.024181 -0.036774 -0.002939 1Cu 2dz2 -0.019744 -0.056570 0.016660 0.012210 0.041433 -0.047409 1Cu 2dxz 0.035703 0.114368 0.022947 -0.013934 -0.005964 0.006903 1Cu 2dyz -0.036020 0.031508 -0.006690 0.001254 -0.022394 -0.029706 1Cu 2dx2y2 -0.036063 0.037770 -0.059424 -0.018792 -0.003839 -0.018072 1Cu 2dxy 0.118390 -0.020609 0.018246 -0.027957 0.045150 0.006054 1Cu 3dz2 -0.022092 -0.000995 0.066930 -0.047335 0.037104 -0.069947 1Cu 3dxz -0.014330 0.015862 0.096062 -0.051774 -0.037767 -0.010989 1Cu 3dyz 0.002136 -0.024230 0.012229 -0.044438 0.035983 -0.173088 1Cu 3dx2y2 0.044675 -0.023519 -0.137101 0.077335 -0.006730 0.001779 1Cu 3dxy 0.023970 -0.036047 -0.076813 0.010711 0.026516 -0.023107 1Cu 4pz 0.236553 0.119418 0.222636 0.147665 -0.573020 0.199487 1Cu 4px 0.191450 0.140075 -0.514161 -0.617039 -0.306159 -0.317286 1Cu 4py 0.077155 -0.333960 0.052835 -0.138790 0.263572 0.353085 1Cu 4dz2 -0.076275 -0.112528 0.422247 -0.322266 0.152942 -0.359074 1Cu 4dxz -0.155337 0.275074 0.638423 -0.611354 -0.002178 -0.183158 1Cu 4dyz -0.109632 -0.096447 0.043368 -0.046818 0.509158 -0.488262 1Cu 4dx2y2 0.213117 -0.040024 -1.072093 0.714069 0.042305 0.264233 1Cu 4dxy 0.280098 -0.025717 -0.349923 0.186221 0.257276 -0.121332 1Cu 1f0 -0.001180 0.002147 0.001907 0.000849 -0.002929 -0.004140 1Cu 1f+1 0.001328 0.001304 -0.001881 0.002860 0.004235 0.002304 1Cu 1f-1 -0.001280 -0.001555 -0.000961 0.005965 0.004189 -0.005633 1Cu 1f+2 -0.000578 0.001846 -0.003975 -0.002887 -0.011019 -0.002554 1Cu 1f-2 -0.000545 0.000161 -0.001799 0.005700 -0.005873 -0.000885 1Cu 1f+3 0.001064 -0.000435 -0.004186 -0.001283 0.007387 0.003266 1Cu 1f-3 0.001961 -0.000522 -0.001888 0.004892 -0.001080 -0.004554 2C 1s 0.023577 0.020300 0.003673 0.008853 0.002375 -0.003986 2C 2s 0.070439 0.059764 0.011307 0.026753 0.006516 -0.010834 2C 3s 0.217296 0.316631 0.012176 0.166368 0.171889 -0.303693 2C 4s -3.551666 -3.873826 -0.420826 -1.600190 -1.299417 2.546020 2C 5s -0.284203 -0.840794 0.070485 -1.067773 -1.337244 2.723339 2C 1pz 0.027690 0.045540 -0.060652 0.019808 0.012564 -0.061661 2C 1px -0.012228 0.046017 0.168902 0.100920 0.111123 -0.038109 2C 1py -0.017413 0.020479 0.032301 0.037864 0.036422 -0.024621 2C 2pz -1.317299 -1.471981 0.185949 -0.364014 -0.277976 1.156466 2C 2px -0.170450 -0.438001 -1.021887 -0.885389 -0.910197 0.319799 2C 2py -0.757913 -1.350327 -0.242334 -0.545732 -0.715523 1.065120 2C 3pz -0.562029 -0.595188 0.104009 -0.449859 -0.409410 0.812990 2C 3px -0.046431 -0.178481 -0.470658 -0.201944 -0.079680 0.103104 2C 3py -0.145828 -0.294117 -0.103025 -0.214170 -0.266190 0.552187 2C 1dz2 0.101320 0.099505 -0.122056 0.055182 0.012612 0.018097 2C 1dxz -0.040270 0.030366 0.194405 0.060547 0.007646 0.059837 2C 1dyz 0.164830 0.183864 0.127736 0.109759 0.070709 -0.108489 2C 1dx2y2 -0.082439 0.027112 0.178581 0.091394 0.053932 0.072358 2C 1dxy 0.061106 0.044907 -0.117349 -0.011488 -0.023537 0.000163 2C 2dz2 -0.487178 -0.470109 0.398093 0.028398 0.087834 0.290676 2C 2dxz -0.009046 -0.366754 -0.689224 -0.407655 -0.507739 0.276011 2C 2dyz -0.679447 -0.812094 -0.268307 -0.447384 -0.309275 0.453842 2C 2dx2y2 0.128705 0.205671 -0.338063 -0.198928 -0.035164 -0.289507 2C 2dxy -0.198589 -0.128714 -0.066556 -0.106047 -0.080698 0.021510 2C 1f0 -0.018731 -0.104277 0.046081 -0.021462 -0.003927 0.019105 2C 1f+1 -0.067315 -0.196206 -0.082388 -0.096844 -0.136187 0.120623 2C 1f-1 -0.251862 -0.205189 0.009583 -0.054987 0.010793 0.047629 2C 1f+2 0.182532 0.151869 0.051852 0.120903 0.115052 -0.145307 2C 1f-2 -0.018352 -0.040921 -0.114214 -0.069012 -0.051174 0.006341 2C 1f+3 -0.063003 -0.040485 0.016508 0.100651 0.121192 -0.011430 2C 1f-3 -0.049735 -0.028242 0.098601 0.140919 0.140862 0.029011 3C 1s -0.019018 0.023430 -0.007506 0.011739 -0.003888 0.005244 3C 2s -0.055742 0.070017 -0.022664 0.034779 -0.011061 0.014327 3C 3s -0.328112 0.240837 0.014800 0.321589 -0.117613 0.495187 3C 4s 3.818197 -3.634304 0.722509 -2.977316 1.154024 -3.730874 3C 5s 0.917002 -0.281988 -0.182580 -1.932082 1.281599 -3.268581 3C 1pz -0.011762 -0.014246 -0.030576 0.056304 -0.044748 0.022490 3C 1px -0.042032 0.017039 0.158002 -0.068272 0.115671 0.109672 3C 1py 0.055817 -0.028780 0.007567 -0.096452 0.047821 -0.110911 3C 2pz 1.187117 -0.644855 0.355522 -1.119204 0.772522 -1.129155 3C 2px 0.885023 -0.604085 -0.798286 0.117509 -0.832127 -1.498915 3C 2py -1.453487 1.314178 -0.357374 1.398358 -0.562585 1.719415 3C 3pz 0.244722 -0.113639 0.114818 -0.378654 0.249452 -0.591162 3C 3px 0.337274 -0.179000 -0.463026 -0.143070 0.148096 -0.430760 3C 3py -0.574070 0.543634 -0.162831 0.806167 -0.387368 1.021049 3C 1dz2 0.014518 -0.010894 0.144742 -0.115122 0.062026 0.054061 3C 1dxz -0.010610 0.029411 -0.108224 0.045039 -0.062967 0.002014 3C 1dyz 0.127426 -0.161344 0.116672 -0.130051 0.051284 -0.116675 3C 1dx2y2 0.048233 -0.055555 0.023814 -0.033465 -0.025794 -0.008320 3C 1dxy 0.189997 -0.130836 -0.253346 -0.009690 -0.013116 -0.117187 3C 2dz2 -0.071612 0.204216 -0.156592 0.167847 -0.033864 -0.008310 3C 2dxz 0.323602 -0.100412 0.048747 -0.190618 0.152199 -0.305892 3C 2dyz -0.602005 0.648220 -0.374135 0.699877 -0.328911 0.476434 3C 2dx2y2 -0.489548 0.308959 -0.281598 0.508814 -0.335210 0.495054 3C 2dxy -0.626280 0.483420 0.672603 -0.069153 0.457098 0.829611 3C 1f0 -0.073794 0.129670 -0.091623 0.163597 -0.194517 -0.102418 3C 1f+1 -0.001402 0.005095 0.042491 -0.080795 0.149930 0.045349 3C 1f-1 0.016618 0.089530 -0.062576 0.026902 -0.040181 -0.008210 3C 1f+2 -0.080642 0.138985 -0.063357 0.037400 0.087148 0.110028 3C 1f-2 -0.201015 0.198158 0.045648 0.023180 0.114393 0.247830 3C 1f+3 0.185126 -0.146022 0.002084 -0.120512 0.058620 -0.116948 3C 1f-3 -0.163642 0.077508 -0.100408 0.167032 -0.137048 0.104057 4C 1s -0.004636 -0.001277 -0.001732 -0.001769 0.003847 -0.010541 4C 2s -0.014647 -0.004085 -0.005381 -0.005724 0.011958 -0.032714 4C 3s -0.345693 -0.182626 -0.081234 -0.198159 -0.081047 0.159065 4C 4s 2.237580 1.284378 0.432838 0.731305 0.294400 -0.736882 4C 5s 1.225478 0.631422 0.504991 1.217194 -0.660844 1.271280 4C 1pz 0.115555 0.159688 0.005387 0.024157 0.021339 -0.048659 4C 1px 0.007248 0.035956 -0.000919 0.059823 0.056124 -0.025152 4C 1py 0.109759 0.084784 0.012818 0.037122 0.028935 -0.037213 4C 2pz -1.635502 -2.267139 0.427231 -0.359369 -0.329294 1.503920 4C 2px -0.091792 -0.753740 -1.513359 -1.366232 -1.643341 0.711824 4C 2py -1.068034 -1.593656 -0.384945 -0.795885 -0.847858 1.107865 4C 3pz -0.255876 -0.907781 -0.074732 -0.509460 -1.644456 3.466794 4C 3px -0.243047 -0.120293 0.816842 -0.085226 -0.374999 0.693871 4C 3py -0.433328 -0.681488 0.305430 -0.440580 -1.134780 2.302538 4C 1dz2 -0.136834 -0.191472 -0.121342 -0.133598 -0.161687 0.111432 4C 1dxz -0.085141 -0.061096 0.220582 0.118078 0.140852 0.092824 4C 1dyz -0.127449 -0.115482 -0.060283 -0.054303 -0.006237 0.034577 4C 1dx2y2 -0.015578 0.078877 -0.036824 -0.035421 0.093645 -0.223958 4C 1dxy -0.073197 0.021118 0.169763 0.038282 0.121336 -0.107181 4C 2dz2 0.641006 1.111005 0.961397 0.851511 1.154196 -1.002656 4C 2dxz 0.534279 0.355742 -1.580195 -1.015584 -1.046238 -0.477409 4C 2dyz 0.888760 0.906008 0.284237 0.443357 0.297143 -0.504050 4C 2dx2y2 -0.213076 -0.647093 0.066806 0.090714 -0.381145 1.070338 4C 2dxy 0.342120 -0.299839 -1.292010 -0.848122 -1.306516 0.601556 4C 1f0 -0.023216 -0.055136 -0.051039 -0.105127 -0.067158 -0.070238 4C 1f+1 -0.027604 0.032880 -0.029261 -0.033165 0.067978 -0.172202 4C 1f-1 -0.317021 -0.296659 0.005743 -0.063856 0.034727 0.097404 4C 1f+2 0.137290 0.062402 0.155064 0.233086 0.120555 0.071547 4C 1f-2 -0.082102 -0.086699 -0.039382 -0.094382 -0.102299 0.062499 4C 1f+3 -0.110492 -0.104577 0.116245 0.064997 0.046509 0.044782 4C 1f-3 0.004116 0.169640 0.115671 0.146566 0.254001 -0.231740 5C 1s 0.000412 -0.004927 0.002453 0.001635 -0.003756 0.009973 5C 2s 0.001483 -0.015508 0.007668 0.005008 -0.011414 0.031330 5C 3s 0.161220 -0.389600 0.057785 -0.324461 0.032595 -0.285952 5C 4s -1.212458 2.412072 -0.459984 1.439519 -0.070809 1.385117 5C 5s -0.595058 1.342359 -0.452702 1.313124 0.726575 -0.690779 5C 1pz -0.068450 0.100650 -0.013702 0.042693 -0.038264 0.033296 5C 1px -0.067535 0.062483 -0.020707 0.009980 0.058180 0.084367 5C 1py 0.161046 -0.104428 0.019118 -0.087739 0.047200 -0.090324 5C 2pz 1.272476 -0.943356 0.543082 -1.295093 1.030692 -0.991581 5C 2px 1.227833 -0.838926 -1.194817 0.437795 -1.652013 -2.093598 5C 2py -2.338933 1.511664 -0.437478 1.822591 -1.043981 2.185468 5C 3pz 0.711506 -0.367052 -0.370931 -0.915696 0.992696 -2.199280 5C 3px 0.155557 -0.074136 0.821885 -0.725515 0.582518 -1.586142 5C 3py -1.014793 0.273448 0.410104 1.403460 -1.695564 3.665101 5C 1dz2 0.002044 0.098294 -0.116884 0.095729 -0.003573 -0.115432 5C 1dxz 0.005602 0.008672 0.154727 -0.063206 0.094203 -0.095085 5C 1dyz -0.084620 0.147172 0.035744 0.016720 0.102221 0.075902 5C 1dx2y2 -0.228118 0.122280 0.132384 0.021214 0.041878 0.293750 5C 1dxy -0.092349 0.061837 -0.180244 0.239651 -0.259038 0.014238 5C 2dz2 -0.102085 -0.233170 0.663902 -0.569040 0.602245 0.731748 5C 2dxz -0.374818 0.118795 -0.975455 0.992178 -1.332007 0.238180 5C 2dyz 0.714933 -0.919551 -0.384608 -0.057583 -0.753615 -0.921052 5C 2dx2y2 1.363616 -0.756241 -0.745067 -0.048734 -0.563844 -2.155292 5C 2dxy 0.436919 -0.389729 1.405661 -1.532420 1.802765 0.098816 5C 1f0 -0.246644 0.183896 -0.123066 0.254920 -0.228874 0.125760 5C 1f+1 -0.204307 0.052817 0.078427 0.022964 0.015526 0.273440 5C 1f-1 -0.000929 0.072454 -0.044248 0.056855 -0.080542 -0.039103 5C 1f+2 -0.178781 0.202293 0.011151 0.062693 0.057136 0.146780 5C 1f-2 -0.093167 0.200690 0.049533 -0.056438 0.256504 0.102944 5C 1f+3 0.036080 -0.129424 0.132313 -0.171002 0.154758 0.183989 5C 1f-3 -0.003072 0.068221 0.005840 0.012667 0.037697 -0.129286 6C 1s -0.000486 0.004827 -0.001500 0.001933 -0.003994 0.010026 6C 2s -0.001690 0.015232 -0.004700 0.005918 -0.012230 0.031497 6C 3s -0.163465 0.385238 -0.132388 -0.315695 0.034750 -0.283293 6C 4s 1.215618 -2.390249 0.802834 1.340816 -0.067199 1.373423 6C 5s 0.621241 -1.304373 0.604833 1.169028 0.737774 -0.705120 6C 1pz -0.067346 0.100662 -0.026297 -0.040156 0.036601 -0.033101 6C 1px -0.065999 0.061755 -0.025979 -0.004355 -0.059777 -0.084884 6C 1py 0.158266 -0.104103 0.045630 0.079796 -0.048171 0.090201 6C 2pz 1.262682 -0.949493 0.876103 1.167404 -1.001499 0.954009 6C 2px 1.185477 -0.808247 -1.172929 -0.229261 1.586656 2.228168 6C 2py -2.306379 1.512277 -0.957667 -1.687354 1.037922 -2.160082 6C 3pz 0.699333 -0.383347 -0.050834 0.934205 -1.027883 2.215402 6C 3px 0.142830 -0.066043 1.029721 0.567365 -0.547077 1.530332 6C 3py -0.976692 0.303915 -0.101695 -1.407479 1.716221 -3.680233 6C 1dz2 0.000534 -0.097484 0.127168 0.078162 0.001580 -0.122945 6C 1dxz -0.006705 -0.006405 -0.171265 -0.034651 0.086413 -0.085510 6C 1dyz 0.083225 -0.144113 -0.030593 0.024198 0.099744 0.083475 6C 1dx2y2 0.221717 -0.121763 -0.107915 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32O 3pz 0.007334 -0.008453 -0.095036 0.164129 0.164569 0.061140 32O 3px -0.058824 0.020275 0.203686 -0.404288 0.048955 -0.142012 32O 3py 0.072057 0.041924 -0.105992 -0.103233 -0.026180 -0.098291 32O 1dz2 0.001678 0.000147 -0.003449 0.005085 -0.002569 0.001226 32O 1dxz -0.000617 -0.001070 -0.003603 0.008366 0.004441 0.003362 32O 1dyz -0.000307 -0.001614 -0.000079 0.001009 0.003570 0.000136 32O 1dx2y2 -0.000469 0.000544 0.002543 -0.008794 0.001430 -0.002578 32O 1dxy -0.000678 0.001889 -0.000216 -0.002481 -0.000572 -0.005184 32O 2dz2 0.003072 0.012940 0.027890 -0.061742 -0.006977 -0.020460 32O 2dxz -0.013351 0.002675 0.015169 -0.030137 0.005996 -0.021018 32O 2dyz -0.007992 -0.005400 0.012860 -0.017690 0.033561 0.006888 32O 2dx2y2 -0.003261 -0.004230 0.009138 -0.042043 0.006604 -0.013492 32O 2dxy 0.014057 0.001782 -0.044595 0.089514 0.013390 0.026780 32O 1f0 0.001845 0.002086 -0.006112 -0.004011 -0.002220 -0.002975 32O 1f+1 -0.002257 -0.001455 0.004260 0.002402 0.002521 0.000843 32O 1f-1 0.002109 0.002617 -0.001184 -0.001354 0.000257 0.000003 32O 1f+2 -0.001207 0.000319 0.006527 -0.001191 -0.001691 -0.000410 32O 1f-2 0.000931 0.000956 -0.000493 -0.002076 -0.002496 -0.005202 32O 1f+3 -0.001216 0.001278 0.004385 -0.007500 0.000789 -0.003605 32O 1f-3 -0.003290 0.000802 0.001142 0.003081 -0.000892 -0.000473 33O 1s 0.000429 -0.000601 0.003600 -0.022808 0.002679 -0.015083 33O 2s 0.000866 -0.002111 0.013807 -0.082591 0.006643 -0.052070 33O 3s 0.009385 0.038246 -0.207070 0.770825 0.041997 0.453395 33O 4s -0.290326 -0.286169 1.182608 -2.390739 -0.729445 -1.248020 33O 5s -0.213450 -0.759040 0.995143 0.422414 -0.153904 -0.897342 33O 1pz 0.040661 0.025985 -0.022530 -0.114239 -0.019064 0.035196 33O 1px 0.063266 0.045816 0.201531 -0.065737 -0.110688 -0.006066 33O 1py 0.021210 -0.027154 0.137019 -0.182194 -0.142586 0.007728 33O 2pz -0.182877 -0.218405 0.366485 -0.201651 -0.172434 -0.355840 33O 2px -0.026716 0.010119 -0.907306 0.734287 0.611055 0.233310 33O 2py -0.039663 -0.001168 -0.275530 0.350459 0.316976 -0.082951 33O 3pz 0.178100 -0.210370 -0.210970 -0.207449 0.254637 -0.390195 33O 3px 0.116230 0.297459 -0.142839 0.027010 -0.157288 0.341708 33O 3py 0.146445 -0.018803 -0.187099 -0.185759 0.056515 -0.124206 33O 1dz2 -0.008213 -0.001677 0.001417 0.005125 0.004942 -0.001164 33O 1dxz 0.002015 0.004379 -0.014866 0.000735 0.001515 0.007269 33O 1dyz -0.000455 -0.002437 0.000197 0.007097 0.002684 0.001781 33O 1dx2y2 0.002606 0.006272 0.005570 -0.006925 -0.003038 -0.002721 33O 1dxy 0.004564 0.003800 0.002778 -0.002238 -0.001910 0.003572 33O 2dz2 -0.046633 -0.006128 -0.071550 0.035886 0.044769 0.004565 33O 2dxz -0.008696 0.026451 -0.100043 0.072301 0.046387 0.043032 33O 2dyz 0.015073 -0.004288 -0.091331 0.094557 0.067447 0.030869 33O 2dx2y2 0.034437 0.012197 0.099961 -0.073870 -0.039707 -0.013867 33O 2dxy -0.002958 -0.014792 0.026210 -0.026226 -0.047987 0.008779 33O 1f0 -0.000317 0.003089 -0.007657 0.012942 0.015058 -0.004084 33O 1f+1 0.015024 0.035543 0.001237 -0.003989 -0.020805 0.033934 33O 1f-1 0.007503 0.004473 0.006848 -0.001268 0.004541 -0.005090 33O 1f+2 -0.002635 -0.000015 0.013445 -0.031265 -0.017330 -0.004328 33O 1f-2 0.000101 0.007863 0.001244 0.009230 0.004622 0.013864 33O 1f+3 0.007274 0.014659 0.012110 -0.019684 -0.020861 0.002618 33O 1f-3 0.011295 0.015948 0.017640 -0.010425 -0.010020 0.020510 34O 1s 0.001877 -0.000602 -0.006283 -0.016459 -0.003307 0.005695 34O 2s 0.006980 -0.002324 -0.022994 -0.058801 -0.007794 0.023100 34O 3s -0.114251 0.010930 0.277235 0.504930 -0.067023 -0.380387 34O 4s 0.728216 -0.133953 -1.307534 -1.354717 0.967878 2.066031 34O 5s 1.013366 -0.123642 -0.683507 1.062217 0.479230 2.636429 34O 1pz 0.051198 0.028514 -0.140014 -0.075457 0.177696 0.167062 34O 1px -0.030313 -0.048441 0.182710 -0.039590 -0.069787 -0.157212 34O 1py 0.015756 -0.048398 0.124195 0.093160 -0.102281 -0.070349 34O 2pz -0.104789 -0.039918 0.387467 0.201780 -0.447028 -0.386065 34O 2px 0.445993 0.064227 -0.955827 -0.227941 0.736548 1.352987 34O 2py -0.167051 0.133020 -0.208887 -0.194157 0.169312 -0.110033 34O 3pz -0.149140 0.140034 0.218961 -0.152155 -0.058488 -0.131388 34O 3px 0.370053 0.014138 0.135115 0.092663 -0.163744 0.639223 34O 3py 0.020117 -0.167237 -0.242162 0.145587 0.202949 0.018573 34O 1dz2 0.001014 0.002579 0.009130 -0.000967 -0.001623 -0.002579 34O 1dxz 0.002892 -0.004162 0.006848 0.003548 -0.005360 -0.002741 34O 1dyz -0.000398 -0.003420 0.000598 -0.001524 0.002847 0.005595 34O 1dx2y2 0.004721 0.004361 -0.011921 -0.003047 -0.000564 0.008596 34O 1dxy -0.007410 0.006499 0.003408 -0.004025 0.006692 0.000693 34O 2dz2 -0.004259 -0.008657 0.049292 -0.003876 -0.025496 -0.037253 34O 2dxz -0.055703 0.004334 0.116657 0.030798 -0.119574 -0.143463 34O 2dyz 0.014581 -0.012506 -0.068778 -0.027034 0.048255 0.085148 34O 2dx2y2 0.046606 0.066289 -0.123412 -0.030954 0.060119 0.139900 34O 2dxy -0.017818 0.058347 -0.051568 -0.021959 0.012544 0.018428 34O 1f0 -0.004617 0.005411 -0.017343 -0.011716 0.015660 -0.006578 34O 1f+1 -0.003179 -0.002193 0.009238 0.013723 -0.013898 -0.026187 34O 1f-1 0.002211 -0.001111 -0.005315 0.000275 0.005837 0.007497 34O 1f+2 0.006517 -0.007730 0.017964 0.002772 -0.002827 0.011273 34O 1f-2 0.010226 -0.014096 0.014815 0.011433 -0.007468 -0.000394 34O 1f+3 -0.005286 -0.001350 0.014227 0.019130 -0.030134 -0.024791 34O 1f-3 0.038554 -0.011841 0.010625 0.021158 -0.019954 0.038874 35O 1s 0.001075 -0.003595 -0.007491 -0.008782 0.007225 -0.013238 35O 2s 0.003921 -0.012897 -0.027877 -0.027222 0.028484 -0.046869 35O 3s -0.067254 0.139303 0.304961 0.089518 -0.378213 0.461491 35O 4s 0.248712 -0.659993 -1.343872 0.663681 1.812225 -1.565085 35O 5s 0.218510 -0.839660 -0.605294 1.248970 1.387083 -1.598219 35O 1pz 0.091111 0.038161 -0.047080 0.019688 0.077826 -0.030806 35O 1px -0.091559 0.050254 0.113123 -0.141544 -0.154839 0.094622 35O 1py 0.031252 -0.064053 -0.022268 0.075515 0.103712 -0.012752 35O 2pz -0.217433 -0.168029 0.106975 -0.023876 -0.086684 -0.062395 35O 2px 0.324760 -0.368186 -0.757852 0.810501 1.087460 -0.723850 35O 2py 0.006523 -0.009668 -0.133804 0.023352 0.089861 -0.252345 35O 3pz 0.034953 0.033395 0.323203 -0.237213 -0.113852 0.069583 35O 3px -0.061709 -0.467353 -0.045256 0.358081 0.399677 -0.413231 35O 3py 0.048603 -0.156333 0.162662 -0.065828 0.080841 -0.166523 35O 1dz2 -0.003535 0.006035 0.003782 -0.001687 -0.007440 0.005694 35O 1dxz -0.006472 -0.004074 -0.007946 -0.002520 -0.002596 -0.002010 35O 1dyz 0.001857 -0.000962 0.000499 -0.004432 -0.005289 0.005216 35O 1dx2y2 0.005204 0.002398 -0.007969 0.003370 0.002824 -0.004061 35O 1dxy -0.000711 -0.002501 -0.007005 -0.000763 0.002564 -0.003880 35O 2dz2 -0.040380 0.043799 0.051463 -0.047967 -0.079534 0.053883 35O 2dxz -0.051457 -0.022689 -0.041402 0.021637 0.007255 0.004982 35O 2dyz -0.023665 0.013165 0.071013 -0.051408 -0.066372 0.046733 35O 2dx2y2 0.038825 -0.076634 -0.090123 0.158908 0.169962 -0.083149 35O 2dxy 0.044168 0.038585 -0.023801 -0.049352 -0.048288 0.001168 35O 1f0 0.011741 0.020640 -0.010042 0.005156 -0.001537 0.018751 35O 1f+1 -0.001626 0.011851 0.007449 -0.019164 -0.022409 0.010975 35O 1f-1 -0.003406 0.005661 0.006247 -0.012898 -0.016882 0.005254 35O 1f+2 -0.020327 -0.013990 0.014129 -0.005742 -0.008770 -0.016121 35O 1f-2 -0.000051 -0.011860 -0.001256 -0.002207 0.004407 -0.017221 35O 1f+3 -0.011452 -0.012255 0.017354 -0.008772 -0.000192 -0.011850 35O 1f-3 -0.005742 0.004393 0.008054 -0.006554 -0.025079 0.025381 492 493 494 495 496 497 3.26339 3.27784 3.28877 3.29222 3.30022 3.30690 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000952 0.001884 0.000489 0.003234 0.000156 -0.009402 0Cu 2s -0.002721 0.000858 0.000053 0.002929 0.000009 -0.000787 0Cu 3s 0.008360 0.027162 0.006798 0.048916 0.002145 -0.129988 0Cu 4s 0.009364 -0.040037 -0.006580 -0.097702 -0.002157 0.139925 0Cu 5s 0.639067 0.061158 0.004028 0.205484 -0.001831 0.012721 0Cu 6s -0.391337 -0.018895 -0.004642 -0.387503 -0.001161 -0.378696 0Cu 1pz -0.020570 -0.001415 0.000979 0.003874 -0.000458 -0.011849 0Cu 1px 0.050881 -0.003783 0.004034 0.007722 0.000369 0.010513 0Cu 1py 0.000439 0.003149 -0.000671 -0.006650 0.000386 0.009160 0Cu 2pz 0.083002 0.005637 -0.004476 -0.014525 0.002021 0.047155 0Cu 2px -0.202357 0.015216 -0.016203 -0.030784 -0.001421 -0.043619 0Cu 2py 0.000254 -0.012188 0.002707 0.027169 -0.001626 -0.037143 0Cu 3pz -0.169485 -0.015812 0.013488 0.020891 -0.005604 -0.088964 0Cu 3px 0.373889 -0.029091 0.031436 0.067165 0.002373 0.092145 0Cu 3py -0.027183 0.023003 -0.006936 -0.046505 0.003605 0.065618 0Cu 1dz2 0.000880 0.017727 -0.055758 0.031182 -0.006567 -0.025544 0Cu 1dxz 0.030491 -0.009819 -0.038664 0.038789 0.002662 -0.042785 0Cu 1dyz 0.014937 0.034031 0.056583 -0.001359 -0.038357 0.000345 0Cu 1dx2y2 0.013001 -0.029501 -0.037583 -0.064140 -0.004881 0.062039 0Cu 1dxy 0.025020 0.000844 -0.007278 -0.007600 -0.008995 -0.002947 0Cu 2dz2 0.000384 -0.015125 0.082762 -0.037385 -0.009833 0.028250 0Cu 2dxz -0.037752 0.018067 0.049457 -0.045030 -0.000958 0.048078 0Cu 2dyz -0.014058 -0.024489 -0.051059 0.002530 0.002850 -0.004257 0Cu 2dx2y2 -0.016902 0.039971 0.053403 0.076644 0.000008 -0.072491 0Cu 2dxy -0.025246 0.004924 0.020155 0.000646 -0.006921 0.013735 0Cu 3dz2 0.025129 0.076003 -0.040883 0.014627 0.112496 0.003045 0Cu 3dxz 0.039981 -0.029194 -0.006743 0.052460 -0.014286 -0.009837 0Cu 3dyz -0.054044 0.159505 -0.038375 -0.032959 0.284688 0.023347 0Cu 3dx2y2 -0.085372 -0.006435 -0.024918 -0.074120 0.038015 0.022881 0Cu 3dxy -0.110923 0.064987 -0.034285 -0.002196 0.110722 -0.035051 0Cu 4pz 0.739196 0.258377 -0.073079 -0.248475 0.025177 0.415637 0Cu 4px -0.893491 0.129744 -0.096683 -0.332797 -0.007690 -0.238594 0Cu 4py 0.628221 -0.212253 0.114269 -0.220052 -0.002145 0.195153 0Cu 4dz2 0.414682 0.491955 0.085533 0.480062 -0.079740 -0.336888 0Cu 4dxz 0.633475 0.121003 0.027745 0.804733 -0.004986 -0.371902 0Cu 4dyz -0.090538 1.235526 -0.027165 -0.140637 -0.170025 0.004473 0Cu 4dx2y2 -0.836623 -0.166074 -0.010165 -1.205047 -0.031656 0.671352 0Cu 4dxy -0.154218 0.323032 0.109011 -0.454937 -0.097854 0.323630 0Cu 1f0 -0.002784 0.001469 -0.000753 0.001399 -0.002126 -0.002784 0Cu 1f+1 -0.002730 -0.000392 0.000764 -0.000936 0.003174 0.000375 0Cu 1f-1 -0.008288 -0.000784 0.002065 0.001410 -0.004179 -0.001523 0Cu 1f+2 0.004150 0.001860 -0.000672 -0.001276 -0.002476 0.001370 0Cu 1f-2 -0.006594 0.000133 -0.002734 0.000995 0.007372 -0.000885 0Cu 1f+3 0.001567 -0.001195 0.000550 -0.001829 -0.001037 0.002498 0Cu 1f-3 -0.000505 0.000445 0.000195 -0.000792 -0.003587 0.000644 1Cu 1s 0.000943 -0.001955 0.000744 -0.003180 -0.000126 0.009484 1Cu 2s -0.002699 -0.000782 0.000023 -0.002874 -0.000017 0.000723 1Cu 3s 0.008259 -0.028007 0.010224 -0.048080 -0.001753 0.131005 1Cu 4s 0.008670 0.040529 -0.009886 0.096457 0.002011 -0.140334 1Cu 5s 0.644854 -0.065063 -0.001646 -0.212257 -0.005605 -0.007207 1Cu 6s -0.389311 0.020918 0.001938 0.390835 0.002447 0.365485 1Cu 1pz 0.021280 -0.001293 -0.001024 0.002961 -0.000001 -0.009105 1Cu 1px -0.050238 -0.002881 -0.004612 0.007649 0.000234 0.009129 1Cu 1py 0.000391 0.003166 0.001251 -0.007301 0.000310 0.009829 1Cu 2pz -0.085860 0.005164 0.004656 -0.010978 0.000157 0.036263 1Cu 2px 0.199766 0.011661 0.018503 -0.030499 -0.000884 -0.038089 1Cu 2py -0.003572 -0.012258 -0.005041 0.029695 -0.001324 -0.039815 1Cu 3pz 0.174607 -0.015135 -0.013985 0.015442 -0.001921 -0.070172 1Cu 3px -0.369048 -0.022990 -0.035955 0.066815 0.001401 0.081628 1Cu 3py 0.032875 0.023067 0.011188 -0.050243 0.003037 0.070355 1Cu 1dz2 -0.000615 -0.016716 -0.050822 -0.033555 0.009092 0.028374 1Cu 1dxz 0.033676 0.009414 -0.035711 -0.038866 -0.001632 0.040375 1Cu 1dyz 0.014063 -0.034097 0.058174 0.002612 0.034689 -0.002603 1Cu 1dx2y2 0.012481 0.030456 -0.038404 0.063763 0.007028 -0.060845 1Cu 1dxy 0.027037 0.000819 -0.006336 0.007988 0.009832 0.002538 1Cu 2dz2 0.002736 0.013439 0.077809 0.040420 0.005675 -0.031997 1Cu 2dxz -0.042070 -0.017774 0.045719 0.045181 -0.000489 -0.045629 1Cu 2dyz -0.012656 0.024217 -0.049531 -0.003777 0.000151 0.006357 1Cu 2dx2y2 -0.016261 -0.041129 0.054068 -0.076006 -0.003112 0.070874 1Cu 2dxy -0.028239 -0.007214 0.019731 -0.000782 0.005117 -0.013585 1Cu 3dz2 0.022864 -0.077497 -0.048341 -0.013068 -0.109264 -0.004980 1Cu 3dxz 0.043996 0.028992 -0.004626 -0.054400 0.015276 0.018271 1Cu 3dyz -0.055632 -0.161306 -0.062368 0.033436 -0.279323 -0.021088 1Cu 3dx2y2 -0.087782 0.007960 -0.025870 0.073886 -0.035131 -0.023128 1Cu 3dxy -0.108595 -0.064551 -0.040745 0.000276 -0.107842 0.036791 1Cu 4pz -0.733047 0.258947 0.083625 -0.249347 0.017529 0.394745 1Cu 4px 0.885309 0.125304 0.109926 -0.335639 -0.008640 -0.214536 1Cu 4py -0.618245 -0.208392 -0.113705 -0.229057 0.002842 0.189412 1Cu 4dz2 0.425010 -0.496463 0.118437 -0.467590 0.077374 0.318895 1Cu 4dxz 0.643198 -0.122718 0.056573 -0.823671 0.011566 0.436639 1Cu 4dyz -0.074816 -1.239189 -0.034653 0.145826 0.177730 0.012297 1Cu 4dx2y2 -0.871385 0.170243 -0.018647 1.210161 0.041708 -0.675299 1Cu 4dxy -0.172560 -0.324955 0.107147 0.456902 0.093649 -0.305384 1Cu 1f0 0.002721 0.001421 0.000534 0.001482 -0.002106 -0.002554 1Cu 1f+1 0.002605 -0.000392 -0.000469 -0.000832 0.003258 0.000572 1Cu 1f-1 0.008197 -0.000862 -0.002387 0.001780 -0.003978 -0.001577 1Cu 1f+2 -0.004147 0.001933 0.000757 -0.001555 -0.002555 0.001375 1Cu 1f-2 0.006525 0.000224 0.003275 0.001147 0.007083 -0.001011 1Cu 1f+3 -0.001649 -0.001295 -0.000511 -0.001837 -0.001106 0.002377 1Cu 1f-3 0.000530 0.000399 -0.000335 -0.000739 -0.003603 0.000745 2C 1s -0.007455 -0.001854 -0.013012 -0.001057 0.000565 0.000027 2C 2s -0.021642 -0.005557 -0.040404 -0.003514 0.001605 -0.000044 2C 3s -0.474775 0.078372 0.189651 -0.044901 -0.013842 0.075706 2C 4s 3.624178 -0.068307 0.297095 -0.126685 0.035977 0.049160 2C 5s 2.493515 0.205287 0.217968 0.083193 0.091807 -0.251589 2C 1pz -0.147760 0.074127 0.069239 -0.047711 -0.005763 0.035977 2C 1px 0.056705 -0.105739 -0.006599 0.004927 0.000637 0.048199 2C 1py -0.044129 -0.008111 0.067212 -0.007974 -0.001873 0.032625 2C 2pz 2.086782 -0.359647 -0.089535 -0.089039 0.046566 0.171590 2C 2px -0.460809 0.726844 0.182054 -0.308493 -0.027741 -0.065917 2C 2py 1.233651 0.179048 -0.751074 -0.380128 0.044699 0.176713 2C 3pz 0.877718 0.036303 0.199561 0.070066 0.059057 -0.043606 2C 3px 0.262556 0.056081 0.078935 0.126848 -0.122171 -0.263815 2C 3py 0.556659 0.028394 0.052513 -0.111944 -0.003686 0.039948 2C 1dz2 -0.060429 0.054147 0.052430 -0.079189 0.007596 0.084951 2C 1dxz -0.025166 0.002095 0.029930 -0.077079 -0.017362 0.034983 2C 1dyz -0.113341 -0.014227 -0.109709 -0.027254 0.001149 0.032872 2C 1dx2y2 0.020004 -0.032263 0.118190 -0.093833 0.000675 0.092005 2C 1dxy -0.086227 0.082295 0.034995 -0.045844 -0.021024 -0.024680 2C 2dz2 0.756983 -0.309405 -0.022580 0.074864 0.023080 0.068251 2C 2dxz -0.056000 0.432084 -0.084819 -0.183806 -0.001255 -0.016119 2C 2dyz 0.700185 0.004450 -0.024733 -0.057067 -0.006268 -0.016485 2C 2dx2y2 -0.413528 0.096084 0.241534 0.188329 -0.049384 -0.226441 2C 2dxy 0.063236 0.040249 0.141702 0.093909 0.047286 -0.048341 2C 1f0 0.115644 -0.074027 -0.134641 0.037578 0.035241 0.031705 2C 1f+1 0.074293 0.055879 -0.119129 -0.039273 0.050236 0.053601 2C 1f-1 0.205021 -0.026155 0.099037 -0.057434 -0.123667 -0.086880 2C 1f+2 -0.006057 -0.023604 -0.132553 -0.113928 -0.258796 -0.257996 2C 1f-2 -0.045164 0.052779 0.043503 0.067954 0.094098 0.031880 2C 1f+3 0.173284 -0.054219 0.036504 -0.079142 -0.221646 -0.219448 2C 1f-3 0.235167 -0.047967 -0.006189 -0.192197 -0.331914 -0.258827 3C 1s -0.004931 -0.000986 0.013071 -0.002533 -0.000409 0.002383 3C 2s -0.015141 -0.003289 0.040664 -0.007597 -0.001313 0.007283 3C 3s -0.100040 0.127995 -0.227162 0.098335 0.027993 -0.128904 3C 4s 0.827240 -0.277883 -0.047332 0.033437 -0.099787 0.013861 3C 5s -0.149729 -0.106900 -0.270705 0.342158 -0.113521 -0.164184 3C 1pz -0.008122 -0.011895 -0.056332 0.027555 0.009494 -0.041748 3C 1px -0.032459 0.130056 -0.074544 -0.010789 0.008365 0.017764 3C 1py 0.026519 -0.037020 0.062906 -0.054211 -0.007442 0.074014 3C 2pz 0.025184 0.290522 0.759092 0.047517 -0.067593 -0.029201 3C 2px 0.392610 -0.865040 0.559745 0.022929 -0.043987 -0.156524 3C 2py -0.362613 -0.022857 -0.132407 0.026688 0.047359 -0.041688 3C 3pz 0.029881 0.042484 -0.047266 -0.009197 -0.059166 0.040020 3C 3px -0.110092 0.016636 -0.017281 0.101285 0.099427 -0.203368 3C 3py -0.151305 0.085633 0.208969 -0.085466 0.040302 0.007731 3C 1dz2 0.074113 -0.029469 0.094650 -0.079245 -0.003183 0.099310 3C 1dxz 0.016578 -0.083247 0.123361 0.010864 0.014963 -0.029374 3C 1dyz 0.035132 -0.022272 -0.078996 -0.051850 0.011011 0.041938 3C 1dx2y2 0.057400 -0.083343 0.036970 -0.050995 0.008817 0.036327 3C 1dxy 0.013182 -0.025977 -0.034745 0.044091 -0.022494 -0.000851 3C 2dz2 -0.170094 0.107440 0.145108 0.077931 0.015769 -0.124975 3C 2dxz 0.022069 0.046412 0.236123 0.040114 -0.066670 -0.025507 3C 2dyz -0.190787 -0.097028 0.037664 0.124808 0.011502 -0.166001 3C 2dx2y2 -0.013757 -0.168034 -0.135318 -0.011078 -0.006891 0.044198 3C 2dxy -0.220507 0.502429 -0.201698 -0.052184 0.013279 0.117847 3C 1f0 0.031520 -0.020694 0.062062 0.163543 -0.284626 0.220303 3C 1f+1 -0.081843 0.059279 -0.012403 -0.056547 0.170830 -0.170924 3C 1f-1 0.028586 -0.016633 0.171886 0.036454 -0.129117 0.121325 3C 1f+2 -0.092577 -0.009763 0.101777 -0.111141 0.184230 -0.163783 3C 1f-2 -0.078666 -0.002487 0.063842 -0.178241 0.267767 -0.173866 3C 1f+3 0.036498 -0.069471 0.029886 -0.097373 0.143648 -0.131937 3C 1f-3 0.016454 -0.049140 -0.120214 0.071612 -0.061429 0.010726 4C 1s -0.004049 0.000022 0.004326 0.001665 -0.000354 -0.000464 4C 2s -0.012849 0.000006 0.014277 0.005169 -0.001069 -0.001167 4C 3s 0.322375 -0.074064 -0.069706 0.150289 0.007840 -0.210275 4C 4s -1.542786 0.221220 -0.005084 -0.262259 -0.041906 0.572648 4C 5s -0.745720 -0.426435 -0.692419 0.226907 0.004707 -0.061530 4C 1pz -0.125048 -0.007224 0.045591 0.060265 0.044803 0.023974 4C 1px 0.047819 -0.007352 0.014764 -0.066710 -0.128644 -0.140270 4C 1py -0.049784 -0.001527 -0.048587 -0.008427 -0.028589 -0.047154 4C 2pz 2.799496 -0.521930 -0.461427 -0.394375 -0.269778 0.037063 4C 2px -1.208240 1.345726 0.075096 0.069754 0.911951 0.796324 4C 2py 1.172780 0.181212 -0.082719 -0.072828 0.240096 0.325979 4C 3pz 2.359643 0.107947 0.276338 0.048023 -0.082403 -0.349624 4C 3px 0.166459 -0.212456 0.056656 -0.186718 0.571759 0.851857 4C 3py 1.507682 0.030537 0.206661 0.238029 0.151232 -0.138614 4C 1dz2 0.043053 0.121832 -0.098832 -0.091292 -0.024825 -0.027361 4C 1dxz 0.250406 -0.217518 -0.022192 0.082075 0.057351 0.083555 4C 1dyz 0.139303 -0.010843 0.087887 0.001105 -0.007185 0.002066 4C 1dx2y2 -0.051457 -0.038411 -0.123075 0.090505 -0.012646 -0.109464 4C 1dxy 0.063502 -0.115850 -0.067441 0.074047 0.060322 0.066773 4C 2dz2 -0.130474 -0.937800 0.036339 0.517734 -0.207773 -0.356725 4C 2dxz -1.989858 1.237873 0.250033 0.123255 0.264148 -0.319745 4C 2dyz -0.806951 -0.126128 -0.235256 0.236401 0.005216 -0.196156 4C 2dx2y2 0.720137 0.193650 0.186561 -0.533333 0.030462 0.536152 4C 2dxy -1.075828 1.200607 0.053437 -0.467081 0.211980 0.252438 4C 1f0 -0.034224 0.016500 -0.149595 -0.011297 -0.006219 -0.003775 4C 1f+1 -0.037879 -0.041042 -0.045966 0.150874 0.046979 -0.093141 4C 1f-1 0.282033 -0.060379 0.118533 0.000548 -0.092749 -0.098988 4C 1f+2 0.162880 -0.053741 -0.170086 -0.143775 -0.123241 -0.046459 4C 1f-2 -0.074717 0.064558 0.058613 0.027741 0.117494 0.106474 4C 1f+3 0.191800 -0.059228 -0.069020 -0.052200 -0.064053 -0.027364 4C 1f-3 0.026700 -0.104307 0.102349 0.006567 -0.176652 -0.203592 5C 1s 0.005362 -0.000054 -0.004340 0.000719 0.000414 -0.000872 5C 2s 0.016856 0.000240 -0.014375 0.002034 0.001381 -0.002828 5C 3s 0.127589 -0.183436 0.094945 -0.088266 -0.032515 0.170635 5C 4s -0.610949 0.568770 -0.169534 0.107039 0.138541 -0.425571 5C 5s -1.551611 -0.215237 0.655560 -0.775536 0.074854 0.651051 5C 1pz -0.008323 0.000780 0.038063 0.009362 -0.049282 0.063731 5C 1px -0.045967 -0.011470 0.015575 -0.081511 0.124206 -0.120555 5C 1py 0.032217 0.002861 0.059389 0.000909 0.017555 -0.043595 5C 2pz 0.049118 0.342850 0.098288 -0.278749 0.327406 -0.221010 5C 2px 0.798524 -1.336438 0.491902 0.604127 -0.944942 0.631569 5C 2py -0.284102 -0.201229 -0.511859 0.179869 -0.091601 0.097223 5C 3pz -0.472508 -0.196237 -0.188157 0.195302 0.138522 -0.286396 5C 3px -0.157929 -0.065763 -0.167253 -0.146038 -0.550779 0.782640 5C 3py 0.872078 0.092602 0.296113 -0.077195 -0.070193 0.203473 5C 1dz2 -0.091696 -0.019265 -0.111586 0.012220 0.044217 -0.094334 5C 1dxz -0.067140 0.090359 -0.156014 0.023269 -0.032186 0.022965 5C 1dyz -0.121114 0.114006 0.014752 -0.008760 -0.031480 0.069719 5C 1dx2y2 -0.004034 0.106655 -0.085487 0.031214 -0.022654 0.038694 5C 1dxy 0.073143 -0.257805 0.046622 -0.032097 0.040023 -0.052871 5C 2dz2 0.041961 0.425266 0.028751 -0.167229 0.111859 0.164502 5C 2dxz 0.485257 -1.053832 0.280239 -0.098514 -0.160308 0.300762 5C 2dyz 0.607051 -0.697688 0.029072 0.209967 -0.171553 -0.102436 5C 2dx2y2 0.156005 -0.549938 0.456392 0.466740 -0.215863 -0.478677 5C 2dxy -0.469434 1.479702 -0.421061 -0.037415 0.317121 -0.247892 5C 1f0 0.012340 -0.054789 0.041842 0.092092 -0.119031 0.085071 5C 1f+1 0.028986 -0.009251 -0.175945 -0.071169 0.091199 -0.037936 5C 1f-1 0.038298 -0.016244 0.141619 0.049009 -0.108136 0.072348 5C 1f+2 -0.054182 0.021145 0.113955 -0.033870 0.037498 -0.036245 5C 1f-2 -0.190695 0.132574 0.125882 -0.077332 0.177050 -0.176447 5C 1f+3 0.029710 0.027913 -0.026006 -0.065768 0.061516 -0.011467 5C 1f-3 -0.081257 0.077471 -0.085451 0.088809 -0.066657 -0.023350 6C 1s 0.005363 0.000561 -0.004359 -0.000929 -0.000132 0.001117 6C 2s 0.016843 0.001318 -0.014432 -0.002692 -0.000462 0.003610 6C 3s 0.126092 0.171203 0.099232 0.093658 0.026354 -0.173562 6C 4s -0.613181 -0.525818 -0.194473 -0.126075 -0.131731 0.422158 6C 5s -1.590971 0.188889 0.620215 0.806320 -0.103387 -0.697571 6C 1pz 0.008129 -0.001404 -0.039219 0.008569 -0.047159 0.061449 6C 1px 0.046862 -0.010879 -0.009535 -0.081982 0.128948 -0.108921 6C 1py -0.033943 0.006681 -0.059523 -0.001055 0.021939 -0.043519 6C 2pz -0.049592 0.404146 -0.093567 -0.289011 0.325505 -0.211718 6C 2px -0.819857 -1.315720 -0.554177 0.582618 -0.931469 0.564762 6C 2py 0.292690 -0.306255 0.525222 0.214623 -0.120573 0.118031 6C 3pz 0.446081 -0.110869 0.172839 0.177953 0.128900 -0.289090 6C 3px 0.162222 -0.011234 0.139025 -0.153292 -0.579101 0.715425 6C 3py -0.855927 -0.049731 -0.274816 -0.049424 -0.054911 0.220436 6C 1dz2 -0.089329 0.016639 -0.117445 -0.015614 -0.035520 0.099901 6C 1dxz -0.069031 -0.094000 -0.146886 -0.020058 0.043632 -0.028115 6C 1dyz -0.121083 -0.112440 0.013436 0.008885 0.030470 -0.068628 6C 1dx2y2 -0.006678 -0.098814 -0.085580 -0.035912 0.030745 -0.034564 6C 1dxy 0.070962 0.261846 0.049824 0.036636 -0.048876 0.031912 6C 2dz2 0.033919 -0.415808 0.023171 0.160694 -0.110299 -0.167037 6C 2dxz 0.486569 1.094421 0.280766 0.100028 0.131592 -0.321357 6C 2dyz 0.616661 0.688037 0.051614 -0.203615 0.170041 0.123046 6C 2dx2y2 0.186468 0.498544 0.488718 -0.443578 0.189738 0.492842 6C 2dxy -0.466661 -1.518575 -0.437104 0.029205 -0.279539 0.262022 6C 1f0 -0.010794 -0.065147 -0.046763 0.094477 -0.117212 0.070990 6C 1f+1 -0.025783 -0.015581 0.182442 -0.070588 0.087336 -0.031219 6C 1f-1 -0.039125 -0.016883 -0.144512 0.043375 -0.096837 0.073175 6C 1f+2 0.054323 0.019888 -0.109728 -0.033365 0.040981 -0.022346 6C 1f-2 0.193013 0.139274 -0.117593 -0.078394 0.187734 -0.168565 6C 1f+3 -0.026319 0.026241 0.026725 -0.060622 0.058892 -0.023172 6C 1f-3 0.081003 0.082607 0.080988 0.088828 -0.071416 -0.037689 7C 1s -0.004217 -0.000572 0.004378 -0.001471 0.000103 0.000309 7C 2s -0.013460 -0.001798 0.014408 -0.004532 0.000186 0.000636 7C 3s 0.329830 0.084959 -0.062967 -0.154616 0.004947 0.223648 7C 4s -1.526288 -0.267210 -0.018184 0.269068 0.001696 -0.627344 7C 5s -0.658666 0.521182 -0.675009 -0.263535 0.020639 0.044539 7C 1pz 0.121772 -0.004515 -0.042829 0.063257 0.049388 0.019370 7C 1px -0.047686 -0.005464 -0.026357 -0.076011 -0.123099 -0.110045 7C 1py 0.045424 0.000071 0.046785 -0.013292 -0.034000 -0.041590 7C 2pz -2.760933 -0.585530 0.436957 -0.418888 -0.324426 -0.007779 7C 2px 1.197886 1.308339 0.011508 0.177020 0.899363 0.679015 7C 2py -1.138336 0.139198 0.095822 -0.022151 0.247617 0.268744 7C 3pz -2.352911 0.040653 -0.288276 0.063467 -0.046586 -0.326773 7C 3px -0.135658 -0.232753 -0.013697 -0.150450 0.568261 0.726638 7C 3py -1.505041 -0.018585 -0.202883 0.256741 0.164816 -0.174242 7C 1dz2 0.041312 -0.119700 -0.109975 0.095095 0.035912 0.016126 7C 1dxz 0.244086 0.219841 -0.015903 -0.080420 -0.050883 -0.052731 7C 1dyz 0.129707 0.009620 0.098866 -0.003318 -0.002975 -0.004284 7C 1dx2y2 -0.048486 0.032152 -0.110856 -0.086176 0.025302 0.110130 7C 1dxy 0.067046 0.114421 -0.087372 -0.077929 -0.049464 -0.032823 7C 2dz2 -0.076716 0.916666 0.073855 -0.476309 0.213305 0.370555 7C 2dxz -1.934718 -1.244708 0.239532 -0.174712 -0.288814 0.242450 7C 2dyz -0.762849 0.117970 -0.221350 -0.231138 0.004313 0.179437 7C 2dx2y2 0.672574 -0.164837 0.181796 0.524946 -0.048680 -0.521445 7C 2dxy -1.066933 -1.170232 -0.001407 0.415014 -0.228995 -0.313013 7C 1f0 0.032009 0.016996 0.161120 -0.008603 -0.020719 -0.008985 7C 1f+1 0.038114 -0.030945 0.036438 0.152780 0.049457 -0.095209 7C 1f-1 -0.270258 -0.054036 -0.133492 -0.010124 -0.084979 -0.086473 7C 1f+2 -0.163600 -0.058636 0.158901 -0.160070 -0.137853 -0.034596 7C 1f-2 0.068663 0.061896 -0.042728 0.027273 0.105657 0.079820 7C 1f+3 -0.183575 -0.057492 0.074868 -0.052708 -0.056010 -0.015666 7C 1f-3 -0.038624 -0.097617 -0.115599 -0.019245 -0.180114 -0.182676 8C 1s -0.005156 0.001003 0.012873 0.002749 -0.000375 -0.002999 8C 2s -0.015801 0.003278 0.040077 0.008293 -0.001127 -0.009160 8C 3s -0.099495 -0.105288 -0.231071 -0.107746 -0.015364 0.129286 8C 4s 0.855741 0.133659 -0.000368 -0.001673 0.113982 0.052645 8C 5s -0.115228 -0.020653 -0.228913 -0.319429 0.124520 0.206193 8C 1pz 0.007334 -0.014861 0.056070 0.029296 0.005593 -0.042852 8C 1px 0.033670 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0.000364 -0.001211 32O 1f-3 0.001791 -0.002317 0.000485 -0.003364 0.002219 0.004678 33O 1s 0.015675 0.020336 0.005352 0.008337 0.009144 0.016176 33O 2s 0.050732 0.070822 0.020828 0.024754 0.028899 0.056352 33O 3s -0.201946 -0.467139 -0.205476 -0.076153 -0.137558 -0.439363 33O 4s -0.797720 0.263089 0.518415 -0.329163 -0.042306 1.015433 33O 5s -3.285989 -2.428852 -0.038469 -0.272098 -0.984082 -1.106113 33O 1pz 0.037220 0.109560 0.167743 -0.017592 -0.148340 -0.097383 33O 1px -0.247574 -0.329440 0.076370 0.153342 0.033879 -0.039476 33O 1py -0.130243 -0.157916 0.083600 0.098435 -0.053630 -0.076121 33O 2pz -0.675902 -0.468098 -0.219368 -0.209300 0.091040 0.239033 33O 2px 1.193261 1.048475 -0.274283 -0.065680 0.211914 0.065407 33O 2py 0.204100 0.337447 -0.178737 -0.274153 0.071856 0.173278 33O 3pz 0.040303 0.525812 0.248608 -0.116367 -0.266084 -0.182719 33O 3px 0.494734 0.027385 -0.022176 0.102153 0.256588 0.208680 33O 3py 0.294655 0.217045 0.133413 -0.124004 -0.050357 0.086379 33O 1dz2 0.001636 0.001679 -0.008437 -0.003822 -0.005668 0.001297 33O 1dxz 0.002212 0.008107 0.001541 -0.010017 -0.008619 -0.007246 33O 1dyz 0.003619 0.003180 -0.004408 -0.000020 -0.006108 -0.006361 33O 1dx2y2 -0.002202 -0.009004 0.000261 0.007928 0.008984 0.003241 33O 1dxy -0.000474 0.000812 0.006282 -0.000695 -0.001226 -0.005631 33O 2dz2 0.017468 0.090575 -0.055761 -0.030770 0.001450 0.025376 33O 2dxz 0.115612 0.063341 -0.042158 0.009431 0.045314 0.020134 33O 2dyz 0.123883 0.129210 -0.027233 -0.108190 -0.084266 -0.014496 33O 2dx2y2 -0.111887 -0.122819 0.089716 0.018683 -0.051604 -0.056392 33O 2dxy -0.088276 -0.079158 -0.007753 0.093679 -0.005596 -0.091296 33O 1f0 0.012729 0.008894 -0.011847 0.001493 0.004405 0.003965 33O 1f+1 0.022006 -0.010448 -0.015858 0.032406 0.019767 -0.000683 33O 1f-1 -0.003393 -0.002528 0.009303 0.003295 0.007412 0.013682 33O 1f+2 -0.025937 -0.009004 0.004753 -0.017636 -0.018882 -0.005533 33O 1f-2 0.016701 0.009924 0.011330 0.002002 0.009737 0.003871 33O 1f+3 -0.001192 -0.007872 -0.012062 -0.002651 -0.000195 0.007321 33O 1f-3 0.008169 -0.011030 0.025786 0.015954 0.009378 0.006771 34O 1s 0.019744 0.016805 -0.004158 -0.020813 0.008804 -0.009743 34O 2s 0.067240 0.059323 -0.017159 -0.068672 0.027942 -0.034231 34O 3s -0.485241 -0.414521 0.203616 0.422731 -0.131719 0.264385 34O 4s 0.732520 0.332789 -0.726322 -0.320061 -0.059489 -0.671695 34O 5s -0.894468 -2.097148 -0.256884 1.140307 -1.004983 0.836469 34O 1pz -0.069886 -0.198749 -0.121624 -0.117046 -0.035357 0.118956 34O 1px 0.074304 0.317692 0.024259 0.027716 -0.105659 0.038905 34O 1py -0.026071 0.097218 0.196829 0.095034 0.110180 -0.155069 34O 2pz 0.182943 0.479355 0.302791 0.256353 0.078301 -0.267092 34O 2px -0.232208 -0.970539 -0.348033 0.278623 -0.136935 -0.089900 34O 2py 0.043160 -0.197351 -0.330338 -0.255870 -0.166494 0.325096 34O 3pz 0.181787 0.236357 -0.097013 -0.258625 -0.001572 0.138731 34O 3px 0.129956 0.286842 -0.085770 -0.156780 -0.345501 0.509400 34O 3py -0.321737 -0.434129 0.129130 0.265030 0.112637 -0.261558 34O 1dz2 -0.001203 0.004813 -0.002202 0.008249 -0.003226 -0.002446 34O 1dxz -0.003096 0.004687 0.006556 0.002448 -0.004862 -0.000597 34O 1dyz 0.002386 -0.002729 -0.000787 -0.003101 0.005223 -0.006411 34O 1dx2y2 0.002848 -0.010005 -0.003333 -0.008457 0.011951 -0.008278 34O 1dxy -0.001102 -0.001019 -0.007195 -0.003119 0.004672 0.005512 34O 2dz2 -0.011143 0.016255 0.052802 -0.011154 0.051967 -0.045416 34O 2dxz 0.046627 0.181395 0.070595 0.088127 -0.013945 -0.100470 34O 2dyz 0.006446 -0.077090 -0.045512 -0.037785 0.072897 -0.056353 34O 2dx2y2 -0.008714 -0.092011 -0.090411 -0.007940 -0.047781 0.058998 34O 2dxy 0.001033 -0.077970 -0.049571 -0.080472 0.018695 0.083023 34O 1f0 -0.002943 -0.013073 -0.010477 0.000192 0.000268 -0.002264 34O 1f+1 -0.002220 -0.002151 -0.013114 -0.014895 0.014069 0.002472 34O 1f-1 0.004594 -0.002263 -0.005191 0.003556 -0.006817 0.001847 34O 1f+2 -0.000579 0.003055 0.021577 -0.001458 -0.012020 0.017338 34O 1f-2 0.000512 0.019016 0.016451 0.008997 -0.009570 0.014643 34O 1f+3 0.007378 0.011639 0.012144 -0.015334 0.014884 -0.006642 34O 1f-3 0.009115 0.023108 -0.015784 0.009685 -0.020635 0.012497 35O 1s 0.000489 -0.013989 0.000715 -0.038198 -0.008874 0.010845 35O 2s 0.004222 -0.046593 0.003887 -0.133446 -0.028245 0.041400 35O 3s -0.118351 0.235860 -0.057708 1.052534 0.132321 -0.435323 35O 4s 0.751298 0.458771 0.113087 -2.407271 0.077170 1.438198 35O 5s -0.156928 1.631574 0.070585 2.086848 1.055389 -0.281973 35O 1pz 0.106244 -0.016704 0.120656 0.002221 0.076824 -0.020993 35O 1px -0.043543 -0.226649 -0.005853 -0.019684 0.066310 0.138948 35O 1py 0.105815 -0.052578 0.123772 -0.040515 0.110429 0.104687 35O 2pz -0.276861 0.048011 -0.193042 -0.048621 -0.116628 0.142872 35O 2px 0.498874 1.025121 0.103115 -0.174417 0.201467 0.164985 35O 2py -0.084690 0.336544 -0.262914 -0.018945 -0.080254 -0.005565 35O 3pz -0.172770 -0.416582 0.166552 -0.430108 0.048974 0.440731 35O 3px -0.234667 -0.274242 0.052202 0.330368 0.293399 0.278974 35O 3py -0.077398 -0.346634 0.187540 -0.267542 0.190481 0.530067 35O 1dz2 0.003955 -0.004930 0.001393 0.005132 0.008103 0.009283 35O 1dxz -0.002331 0.003915 -0.007891 -0.006544 0.003291 0.002857 35O 1dyz -0.000581 -0.001913 0.000256 0.009640 0.006137 -0.001600 35O 1dx2y2 0.002042 0.002002 0.000203 0.000284 -0.009090 -0.011622 35O 1dxy -0.002008 0.000489 -0.002102 -0.001987 -0.001731 -0.003553 35O 2dz2 -0.010635 -0.055026 -0.006365 0.017736 0.006529 0.013827 35O 2dxz -0.010692 0.037250 0.022509 -0.101937 0.011420 0.111515 35O 2dyz -0.003779 -0.055485 -0.007342 0.058944 0.065592 0.045258 35O 2dx2y2 0.083579 0.074289 0.136032 0.070866 0.073830 0.010176 35O 2dxy 0.004919 -0.017995 -0.025898 0.028872 0.035174 0.012680 35O 1f0 0.024191 0.016697 0.001272 -0.013742 -0.013300 -0.005306 35O 1f+1 -0.007951 -0.008400 -0.016076 -0.006782 -0.014617 -0.016425 35O 1f-1 -0.017967 -0.007207 -0.003956 -0.005785 -0.015350 -0.013147 35O 1f+2 -0.019261 -0.022678 -0.007661 0.020906 0.013040 0.007298 35O 1f-2 -0.013000 -0.000109 0.019831 -0.005983 0.004251 0.000841 35O 1f+3 -0.018469 -0.014938 -0.001009 0.006663 0.006617 0.006568 35O 1f-3 -0.016429 -0.016454 0.007748 0.011999 -0.018483 -0.030119 498 499 500 501 502 503 3.31186 3.31419 3.31985 3.32634 3.33626 3.35053 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000460 0.001120 -0.001389 -0.007992 -0.007450 -0.000567 0Cu 2s -0.000143 0.000141 -0.000220 -0.001954 -0.000691 -0.001626 0Cu 3s -0.006549 0.015562 -0.019347 -0.112512 -0.103070 -0.010034 0Cu 4s 0.007568 -0.017440 0.024247 0.144139 0.113960 0.060729 0Cu 5s -0.009425 0.220453 -0.010805 -0.046353 0.314191 -1.782545 0Cu 6s -0.014734 -0.138151 0.095979 0.178471 0.064543 0.102491 0Cu 1pz 0.007627 -0.008041 0.020131 0.003456 0.008369 -0.013265 0Cu 1px 0.002012 0.012625 0.003459 0.000103 -0.012911 0.047264 0Cu 1py -0.002222 -0.010079 0.007264 -0.006879 -0.006508 0.008048 0Cu 2pz -0.030387 0.032384 -0.080649 -0.013048 -0.033577 0.053236 0Cu 2px -0.007981 -0.050434 -0.014069 -0.000332 0.049685 -0.189899 0Cu 2py 0.008878 0.040468 -0.027838 0.026716 0.025733 -0.031874 0Cu 3pz 0.052254 -0.062548 0.142159 0.027317 0.059600 -0.097503 0Cu 3px 0.012138 0.095397 0.021400 -0.008863 -0.072061 0.349027 0Cu 3py -0.015966 -0.072466 0.049217 -0.038446 -0.044544 0.054415 0Cu 1dz2 -0.015096 0.005641 0.015828 -0.035075 -0.000602 -0.047258 0Cu 1dxz 0.026204 0.000212 -0.027164 -0.042696 -0.021297 -0.092227 0Cu 1dyz -0.000730 0.000713 -0.026430 -0.020605 -0.010278 -0.019547 0Cu 1dx2y2 0.010638 0.020444 0.010647 0.067809 0.008537 0.114834 0Cu 1dxy -0.001280 -0.018656 0.001473 0.055456 0.019743 0.037615 0Cu 2dz2 0.017281 -0.008055 -0.032171 0.040571 -0.002748 0.049720 0Cu 2dxz -0.032295 -0.002020 0.043392 0.045552 0.027729 0.108104 0Cu 2dyz 0.000231 -0.002377 0.031086 0.027130 0.013293 0.022106 0Cu 2dx2y2 -0.013425 -0.025104 -0.008627 -0.074489 -0.006978 -0.129703 0Cu 2dxy -0.000390 0.020684 -0.002753 -0.076837 -0.025034 -0.039263 0Cu 3dz2 0.028338 0.005916 0.028538 -0.031134 0.002518 -0.020171 0Cu 3dxz -0.027595 0.027602 -0.062605 0.002530 -0.038858 -0.053806 0Cu 3dyz 0.010484 -0.004736 -0.081156 0.007490 -0.004864 -0.009557 0Cu 3dx2y2 -0.006614 -0.030965 -0.035457 0.039173 0.019571 0.061338 0Cu 3dxy 0.019794 0.030484 0.001011 0.087221 0.018275 0.009358 0Cu 4pz -0.097506 0.189115 0.144290 -0.435456 0.067104 0.060590 0Cu 4px 0.003814 -0.274473 0.214132 0.079824 -0.209436 -0.227182 0Cu 4py 0.053171 0.136687 -0.521977 -0.216850 0.006909 -0.044599 0Cu 4dz2 0.152441 0.138323 -0.364976 -0.451264 0.063179 -0.401145 0Cu 4dxz -0.391847 0.356274 -0.038261 -0.947400 0.143368 -0.593157 0Cu 4dyz -0.120479 -0.097901 -0.573909 0.094436 -0.127418 -0.084650 0Cu 4dx2y2 -0.012118 -0.431273 0.311328 1.185531 -0.203864 0.856314 0Cu 4dxy 0.064541 0.287788 -0.227287 0.289301 -0.107529 0.155887 0Cu 1f0 0.001215 -0.000192 -0.000600 -0.000673 -0.000837 -0.005550 0Cu 1f+1 0.002289 -0.000416 -0.000055 0.001443 0.000980 0.004418 0Cu 1f-1 -0.000409 -0.001386 -0.002400 0.001815 0.000829 0.000080 0Cu 1f+2 -0.001366 0.001451 0.002576 0.004730 -0.001252 0.005237 0Cu 1f-2 -0.000347 -0.001142 0.000794 0.003485 -0.000111 0.001839 0Cu 1f+3 0.000936 0.001652 -0.000064 0.002235 0.001536 0.007646 0Cu 1f-3 -0.000278 -0.002463 -0.000122 0.002726 0.000219 0.004956 1Cu 1s 0.001254 -0.000012 0.001689 0.007926 -0.006462 0.000396 1Cu 2s 0.000165 -0.000106 0.000242 0.001938 -0.000247 -0.001196 1Cu 3s 0.017417 -0.000327 0.023482 0.111582 -0.088831 0.003869 1Cu 4s -0.020802 0.002432 -0.029261 -0.143579 0.093300 0.041563 1Cu 5s 0.002389 0.209868 -0.000366 0.104480 0.342749 -1.753069 1Cu 6s 0.022038 -0.132924 -0.087447 -0.197796 0.053071 0.100282 1Cu 1pz -0.012299 0.009481 0.018761 0.004508 -0.008437 0.013081 1Cu 1px -0.001485 -0.012282 0.003812 -0.000023 0.014686 -0.045969 1Cu 1py 0.001979 0.009605 0.007462 -0.006895 0.006862 -0.008120 1Cu 2pz 0.049100 -0.038154 -0.075123 -0.017387 0.033897 -0.052470 1Cu 2px 0.005698 0.049129 -0.015560 0.000151 -0.056938 0.184600 1Cu 2py -0.008214 -0.038441 -0.028744 0.026807 -0.027142 0.032166 1Cu 3pz -0.085737 0.072877 0.131755 0.036336 -0.060512 0.095983 1Cu 3px -0.006703 -0.092516 0.025339 -0.010153 0.085542 -0.338919 1Cu 3py 0.015154 0.068176 0.051514 -0.038805 0.047447 -0.054685 1Cu 1dz2 -0.005282 0.000403 -0.016714 0.036869 -0.001141 -0.046644 1Cu 1dxz 0.031027 -0.006357 0.034044 0.043526 -0.015963 -0.088874 1Cu 1dyz -0.003350 -0.000026 0.025101 0.021040 -0.005525 -0.017557 1Cu 1dx2y2 -0.002483 0.029749 -0.013048 -0.066140 -0.000705 0.107626 1Cu 1dxy -0.006444 -0.013733 -0.000688 -0.059219 0.016368 0.034717 1Cu 2dz2 0.003815 -0.001502 0.033329 -0.042865 -0.001346 0.049127 1Cu 2dxz -0.035467 0.004919 -0.051604 -0.046951 0.021070 0.104036 1Cu 2dyz 0.003662 -0.001123 -0.028996 -0.028658 0.006263 0.018604 1Cu 2dx2y2 0.002234 -0.035556 0.011312 0.071839 0.004474 -0.120748 1Cu 2dxy 0.004977 0.015101 0.001096 0.081459 -0.020661 -0.035540 1Cu 3dz2 0.033627 0.001716 -0.024750 0.030218 0.007269 -0.016969 1Cu 3dxz -0.034312 0.027156 0.059328 0.004106 -0.029614 -0.049131 1Cu 3dyz -0.011260 -0.003241 0.079421 -0.004282 0.006819 -0.004031 1Cu 3dx2y2 -0.021312 -0.025067 0.033144 -0.039290 0.008875 0.054158 1Cu 3dxy 0.016094 0.033456 0.002295 -0.088148 0.012288 0.004963 1Cu 4pz 0.106611 -0.199504 0.179136 -0.467520 -0.054084 -0.057402 1Cu 4px -0.049562 0.262378 0.184201 0.104495 0.199078 0.215797 1Cu 4py 0.047612 -0.143874 -0.516712 -0.224860 -0.046448 0.021283 1Cu 4dz2 0.179485 0.075197 0.375333 0.462255 0.145750 -0.357416 1Cu 4dxz -0.238318 0.244492 -0.028099 1.013189 0.266752 -0.522915 1Cu 4dyz -0.238254 -0.066793 0.542428 -0.065015 -0.098634 -0.080092 1Cu 4dx2y2 -0.180752 -0.277362 -0.303274 -1.226460 -0.417269 0.734750 1Cu 4dxy -0.048448 0.337193 0.217565 -0.270964 -0.158643 0.125253 1Cu 1f0 -0.001624 0.000564 -0.000794 -0.000686 0.000662 0.005442 1Cu 1f+1 -0.002084 0.000368 -0.000479 0.001841 -0.000960 -0.004367 1Cu 1f-1 0.000481 0.001343 -0.002344 0.002169 -0.000880 -0.000036 1Cu 1f+2 0.001460 -0.001817 0.003163 0.004273 0.001420 -0.005144 1Cu 1f-2 0.000345 0.001111 0.000986 0.003424 0.000115 -0.001739 1Cu 1f+3 -0.000461 -0.002043 -0.000224 0.002472 -0.001315 -0.007483 1Cu 1f-3 0.000658 0.002087 0.000043 0.002950 -0.000032 -0.004820 2C 1s -0.000207 0.001157 -0.005940 0.005525 0.009835 -0.004418 2C 2s -0.000683 0.003746 -0.018276 0.017300 0.031468 -0.011437 2C 3s 0.030752 -0.111236 0.284304 -0.145625 -0.194912 -0.363562 2C 4s -0.200718 0.484998 -0.223577 -0.336895 -0.483024 2.638969 2C 5s 0.000768 0.046292 0.197683 -0.199428 -1.053410 -1.564230 2C 1pz 0.036160 -0.042936 0.120243 -0.072837 -0.074109 -0.080260 2C 1px -0.088393 0.028946 0.065070 -0.009950 -0.007747 -0.026995 2C 1py -0.016555 -0.016918 0.068947 -0.050698 -0.072491 -0.054604 2C 2pz -0.323965 0.469109 -0.101439 -0.330108 -0.300350 1.476122 2C 2px 0.563312 -0.494917 -0.234336 0.224179 0.008383 0.337699 2C 2py 0.035459 0.165298 -0.114329 0.034703 0.279490 1.098034 2C 3pz -0.096411 0.081498 0.048928 -0.009891 -0.333513 -0.209007 2C 3px 0.198439 -0.107489 -0.022886 -0.081918 0.015220 -0.043794 2C 3py 0.061044 0.016031 -0.015473 -0.185312 -0.283822 -0.021578 2C 1dz2 -0.002974 -0.054831 0.091119 -0.090534 -0.076647 -0.082776 2C 1dxz 0.019118 0.013146 0.042110 -0.054742 -0.055170 -0.024350 2C 1dyz -0.032657 0.017896 0.099502 0.031489 0.075835 -0.090399 2C 1dx2y2 -0.043707 -0.003137 0.054350 -0.069262 -0.120441 0.000568 2C 1dxy 0.093742 -0.025301 0.015610 -0.063874 -0.035786 -0.011320 2C 2dz2 -0.255933 0.254293 0.049376 -0.134313 -0.171347 0.483322 2C 2dxz 0.290219 -0.193575 0.005835 -0.007969 -0.015585 0.284913 2C 2dyz 0.066080 0.062003 -0.292893 0.002989 0.001221 0.708113 2C 2dx2y2 0.183296 -0.159606 -0.162018 0.149792 0.047180 -0.227198 2C 2dxy -0.037002 -0.013636 -0.140813 0.061529 -0.034267 0.097458 2C 1f0 -0.046225 0.102522 -0.046811 0.023750 0.079361 0.069376 2C 1f+1 -0.005087 0.022079 -0.058881 0.040263 0.062234 0.111903 2C 1f-1 0.056896 -0.100105 0.014460 -0.058061 -0.072325 0.200824 2C 1f+2 0.179263 -0.213387 -0.040087 0.044317 0.180160 -0.085981 2C 1f-2 -0.026246 0.078318 0.007198 -0.013118 -0.058419 0.016022 2C 1f+3 0.145778 -0.130013 -0.004748 -0.116957 -0.025392 0.104887 2C 1f-3 0.200019 -0.236432 0.043955 -0.124819 0.037806 0.001791 3C 1s -0.000932 -0.000291 -0.004176 -0.004479 0.010268 -0.004653 3C 2s -0.003141 -0.000752 -0.012927 -0.013717 0.032688 -0.012343 3C 3s 0.013505 -0.054219 0.129481 0.229337 -0.170771 -0.344560 3C 4s 0.013058 0.340610 0.542033 -0.371230 -0.616367 2.592983 3C 5s 0.167530 -0.143290 0.056981 0.018468 -1.471868 -1.520784 3C 1pz 0.018041 0.027916 0.056418 0.029868 -0.063029 -0.036284 3C 1px -0.013281 -0.090724 -0.010911 0.050530 -0.032784 -0.044701 3C 1py -0.001260 -0.002276 -0.089808 -0.096683 0.061678 0.075261 3C 2pz -0.298853 -0.114280 0.084600 -0.250256 0.281060 0.936713 3C 2px 0.367239 0.633447 0.597963 0.087241 -0.019473 0.583006 3C 2py 0.035197 -0.111869 -0.364886 0.291136 0.286199 -1.454157 3C 3pz -0.009734 -0.093989 0.205902 0.024561 -0.334809 -0.025600 3C 3px 0.135064 0.236359 0.115874 -0.152782 -0.194085 -0.020601 3C 3py -0.038643 0.009699 0.051937 0.000079 0.415417 0.201272 3C 1dz2 -0.006552 -0.066005 -0.172424 -0.007205 0.116726 0.013564 3C 1dxz 0.002147 0.071961 -0.062164 -0.042955 0.094891 0.002693 3C 1dyz -0.003960 0.025743 -0.015066 -0.086328 -0.058063 0.095435 3C 1dx2y2 -0.002984 0.042605 -0.089362 -0.054325 0.054611 0.078209 3C 1dxy 0.050879 0.013992 0.013127 -0.032121 -0.054073 0.032692 3C 2dz2 -0.040130 0.033004 0.163158 0.068314 0.047075 -0.104524 3C 2dxz -0.074585 -0.063421 0.149166 -0.005050 0.031243 0.237962 3C 2dyz 0.083947 0.038357 0.072515 0.286094 0.009081 -0.593410 3C 2dx2y2 0.066836 0.052146 -0.171088 -0.035195 0.125945 -0.511002 3C 2dxy -0.224383 -0.429937 -0.324829 0.066069 0.096935 -0.408253 3C 1f0 -0.195229 -0.216291 0.017733 0.094707 0.024060 -0.146436 3C 1f+1 0.097320 0.116500 0.012919 -0.039577 0.013479 -0.045608 3C 1f-1 -0.141506 -0.087310 -0.085765 -0.032371 0.138417 -0.015659 3C 1f+2 0.123129 0.152108 -0.029235 -0.080891 0.101393 -0.070111 3C 1f-2 0.215846 0.153839 -0.069944 -0.001693 0.107737 -0.150920 3C 1f+3 0.157840 0.144286 0.078091 -0.005879 -0.024075 0.105564 3C 1f-3 -0.011418 -0.019310 -0.003575 0.053513 -0.073079 -0.124177 4C 1s 0.000032 -0.000300 0.003791 -0.000591 -0.000253 0.002472 4C 2s 0.000369 -0.001226 0.011996 -0.002926 -0.003906 0.006113 4C 3s -0.020801 0.066966 -0.350488 0.287178 0.243121 0.153693 4C 4s 0.167899 -0.316217 1.034988 -0.921466 -0.940136 -1.552883 4C 5s 0.030586 -0.025130 -1.128534 0.442792 0.819010 1.025348 4C 1pz -0.029973 0.020257 -0.031625 0.003245 -0.059456 -0.100975 4C 1px 0.115803 -0.135318 -0.011326 -0.034844 -0.003496 0.001140 4C 1py 0.028626 -0.037259 -0.027545 0.033620 0.054202 -0.052418 4C 2pz -0.130907 0.263607 -0.110893 -0.409030 -0.115618 1.889891 4C 2px 0.016777 0.364600 -0.310293 0.318382 -0.069984 0.345893 4C 2py -0.090218 0.338885 -0.197839 -0.204208 -0.328652 1.257282 4C 3pz 0.134883 -0.174545 -0.111215 -0.383122 -0.949879 -0.905923 4C 3px -0.489646 0.670462 0.162283 0.382734 -0.404521 -0.256750 4C 3py -0.152510 0.159961 0.021523 0.178458 -0.429234 -0.688371 4C 1dz2 0.086568 -0.099523 -0.122335 0.096653 0.144807 0.122065 4C 1dxz -0.159870 0.221791 0.004083 -0.070082 -0.008457 0.042040 4C 1dyz 0.015168 0.040278 0.086521 -0.099887 -0.138291 0.127528 4C 1dx2y2 0.039196 0.068085 -0.072736 0.143914 0.212246 -0.068596 4C 1dxy -0.191485 0.085224 -0.003015 0.082906 0.040317 -0.011466 4C 2dz2 -0.354914 0.131583 -0.191552 0.225998 0.259648 -0.748759 4C 2dxz 0.759826 -0.493077 -0.674060 0.706353 0.358501 -0.332136 4C 2dyz 0.018279 -0.022500 -0.395888 0.336167 0.446455 -0.749529 4C 2dx2y2 -0.067361 0.043703 0.711940 -0.866953 -0.863850 0.484048 4C 2dxy 0.638714 -0.500480 -0.043232 0.091488 -0.087484 0.046623 4C 1f0 0.004950 -0.072645 -0.066391 0.160869 0.172946 0.009737 4C 1f+1 -0.004409 0.132753 -0.076589 0.063611 0.066090 -0.008510 4C 1f-1 0.055569 -0.002862 -0.037199 -0.090569 -0.094633 0.111213 4C 1f+2 0.049454 -0.002298 0.065675 -0.103670 0.045412 0.003644 4C 1f-2 -0.081202 0.024468 0.002462 0.028671 -0.031667 -0.004582 4C 1f+3 -0.032044 -0.062770 -0.020440 0.012642 -0.001402 0.047771 4C 1f-3 0.045876 -0.130588 0.005599 0.038110 0.032806 -0.091201 5C 1s -0.000613 0.000706 -0.000453 0.002990 0.000403 0.002788 5C 2s -0.001509 0.002097 -0.000469 0.009449 -0.002083 0.007149 5C 3s 0.023691 0.034360 -0.333137 -0.268728 0.238755 0.122047 5C 4s -0.055432 -0.252680 0.886693 0.921963 -0.991689 -1.436290 5C 5s 0.002750 -0.164560 -0.442413 -0.682288 0.492047 1.028383 5C 1pz -0.052261 -0.057719 -0.050820 0.000030 0.048733 -0.046512 5C 1px 0.126568 0.116723 -0.002352 -0.027552 0.020955 -0.046389 5C 1py -0.000188 0.037887 0.024157 0.022682 0.057548 0.084819 5C 2pz 0.207034 0.188815 0.258879 -0.234906 -0.305570 1.082557 5C 2px -0.488210 0.037024 0.618342 0.015119 -0.198742 0.809196 5C 2py 0.018371 -0.212267 -0.506683 0.298268 0.168210 -1.813609 5C 3pz 0.332226 0.146841 -0.217520 -0.254811 -0.648865 -0.594352 5C 3px -0.543044 -0.681944 -0.164637 0.506477 -0.565498 -0.269129 5C 3py -0.359898 -0.002180 -0.264351 0.224774 1.540276 0.879564 5C 1dz2 0.072272 0.100599 0.174252 0.060752 -0.212406 0.005983 5C 1dxz 0.024782 -0.155284 0.147841 0.090664 -0.186734 0.056583 5C 1dyz -0.091879 -0.112357 -0.086207 -0.048087 0.090987 -0.094069 5C 1dx2y2 -0.067014 -0.124645 -0.096315 0.068645 -0.035379 -0.118291 5C 1dxy 0.194497 0.126841 0.059008 0.048042 0.030249 -0.113136 5C 2dz2 -0.220234 -0.261245 -0.742982 -0.376744 0.517273 0.036405 5C 2dxz 0.233098 0.426227 -0.438480 -0.159664 0.525963 -0.477228 5C 2dyz 0.142109 0.422911 0.472602 0.149763 -0.260750 0.598008 5C 2dx2y2 0.110328 0.498650 1.376070 0.362156 -0.584879 0.838154 5C 2dxy -0.185033 -0.593264 0.137159 0.215126 -0.440040 0.475436 5C 1f0 -0.136968 -0.019945 -0.089515 -0.024165 0.101700 -0.072622 5C 1f+1 0.123277 0.007648 -0.068573 0.077857 -0.023449 -0.123079 5C 1f-1 -0.064670 -0.092018 -0.001790 0.050728 0.096928 -0.035487 5C 1f+2 0.020908 -0.024308 -0.035447 0.011191 0.066204 -0.050298 5C 1f-2 0.034551 0.082496 0.028685 -0.031810 0.077493 -0.002403 5C 1f+3 -0.080965 0.041682 -0.194769 -0.156220 0.080009 0.052568 5C 1f-3 -0.083697 -0.044688 0.125892 0.020044 -0.112144 0.018679 6C 1s -0.000827 0.000845 0.000074 -0.002611 0.000407 0.002762 6C 2s -0.002025 0.002503 -0.000487 -0.008276 -0.002096 0.007075 6C 3s -0.030924 0.037603 0.326924 0.259119 0.256942 0.133486 6C 4s 0.061916 -0.236962 -0.850332 -0.880213 -1.052768 -1.473214 6C 5s -0.139984 -0.132262 0.421363 0.628487 0.516788 1.048642 6C 1pz 0.065817 0.052022 -0.040659 0.000082 -0.047703 0.047362 6C 1px -0.138399 -0.110420 -0.020318 -0.023923 -0.026953 0.042748 6C 1py -0.009362 -0.036037 0.028114 0.024215 -0.055913 -0.082203 6C 2pz -0.275666 -0.159523 0.216853 -0.193088 0.320001 -1.083438 6C 2px 0.416013 -0.054639 0.656714 -0.005186 0.232758 -0.778913 6C 2py 0.111887 0.187126 -0.499292 0.237218 -0.211457 1.791292 6C 3pz -0.364704 -0.114385 -0.337373 -0.226625 0.606514 0.564477 6C 3px 0.686433 0.592238 -0.114900 0.479615 0.679176 0.325193 6C 3py 0.461595 -0.028710 -0.075875 0.175899 -1.527332 -0.852302 6C 1dz2 0.103996 0.095544 -0.151495 -0.055014 -0.213411 0.007183 6C 1dxz 0.034819 -0.151653 -0.129170 -0.097508 -0.198312 0.053480 6C 1dyz -0.109012 -0.108204 0.068740 0.047311 0.089728 -0.094820 6C 1dx2y2 -0.095659 -0.119462 0.085431 -0.059907 -0.034206 -0.117121 6C 1dxy 0.202450 0.127887 -0.026935 -0.052673 0.035231 -0.110783 6C 2dz2 -0.335314 -0.260206 0.662848 0.368794 0.527436 0.044236 6C 2dxz 0.135752 0.459938 0.451306 0.181993 0.584832 -0.448048 6C 2dyz 0.236870 0.411959 -0.432805 -0.139863 -0.269000 0.585003 6C 2dx2y2 0.402597 0.450897 -1.303024 -0.383642 -0.640466 0.790602 6C 2dxy -0.159960 -0.606040 -0.155022 -0.254092 -0.469320 0.473138 6C 1f0 0.151708 0.019450 -0.062913 -0.035900 -0.099163 0.079327 6C 1f+1 -0.105710 -0.017432 -0.086752 0.075842 0.012345 0.114007 6C 1f-1 0.070370 0.083036 0.009994 0.054680 -0.098126 0.035224 6C 1f+2 -0.012877 0.028333 -0.033444 0.015286 -0.071796 0.045605 6C 1f-2 -0.061503 -0.068033 0.030246 -0.027344 -0.072473 0.007954 6C 1f+3 0.097152 -0.035174 -0.166489 -0.166057 -0.080980 -0.051594 6C 1f-3 0.054902 0.048608 0.131605 0.013690 0.121882 -0.013081 7C 1s 0.000823 -0.000433 -0.003473 0.000209 -0.000320 0.002481 7C 2s 0.002878 -0.001683 -0.010809 0.001655 -0.004115 0.006139 7C 3s -0.054384 0.065989 0.323072 -0.263705 0.249990 0.148753 7C 4s 0.269270 -0.320870 -0.899289 0.836730 -0.952535 -1.535910 7C 5s -0.204170 0.048184 1.052374 -0.447796 0.847720 1.027382 7C 1pz 0.037298 -0.021676 -0.030830 -0.000760 0.060964 0.103619 7C 1px -0.128697 0.137659 -0.034485 -0.017646 0.000632 -0.005157 7C 1py -0.029804 0.039697 -0.033656 0.039490 -0.057829 0.051416 7C 2pz 0.107212 -0.236801 -0.002124 -0.464256 0.100151 -1.918902 7C 2px 0.173839 -0.408634 -0.335719 0.335224 0.070150 -0.299470 7C 2py 0.162713 -0.363888 -0.145534 -0.241455 0.339310 -1.247425 7C 3pz -0.211318 0.227793 -0.139283 -0.390466 0.932286 0.894742 7C 3px 0.594758 -0.727508 0.244008 0.276043 0.531811 0.331384 7C 3py 0.118889 -0.129183 0.051498 0.123081 0.464084 0.716225 7C 1dz2 0.059374 -0.095996 0.130395 -0.118437 0.166415 0.131113 7C 1dxz -0.153897 0.210442 -0.040773 0.101953 -0.018321 0.036095 7C 1dyz 0.036090 0.035989 -0.082164 0.104782 -0.154840 0.120380 7C 1dx2y2 0.037052 0.058374 0.070877 -0.140341 0.208994 -0.075753 7C 1dxy -0.197622 0.089713 -0.028799 -0.066296 0.058308 -0.001402 7C 2dz2 -0.315521 0.125289 0.117068 -0.154582 0.256527 -0.734534 7C 2dxz 0.610728 -0.449437 0.844170 -0.821816 0.348634 -0.391072 7C 2dyz -0.044411 -0.010452 0.388582 -0.327835 0.442263 -0.762624 7C 2dx2y2 0.019165 0.025707 -0.711654 0.882002 -0.906749 0.482446 7C 2dxy 0.531621 -0.447306 0.198993 -0.223015 -0.054146 0.041651 7C 1f0 0.014741 0.062346 -0.069819 0.179444 -0.203449 -0.027326 7C 1f+1 0.005060 -0.126469 -0.068350 0.047772 -0.046340 0.026867 7C 1f-1 -0.075189 0.015621 -0.045171 -0.092315 0.107063 -0.103214 7C 1f+2 -0.072870 0.013508 0.065724 -0.109909 -0.036942 -0.001973 7C 1f-2 0.084778 -0.018960 0.011466 0.025699 0.017023 -0.003407 7C 1f+3 0.042316 0.046749 -0.014618 0.017047 -0.019651 -0.066205 7C 1f-3 -0.078862 0.144536 -0.006575 0.046737 -0.042195 0.081951 8C 1s -0.001686 -0.000458 0.003675 0.004175 0.010553 -0.004511 8C 2s -0.005440 -0.001242 0.011272 0.012763 0.033532 -0.011949 8C 3s 0.032199 -0.053972 -0.121573 -0.215656 -0.175436 -0.348494 8C 4s 0.156531 0.315427 -0.501347 0.314761 -0.658583 2.572101 8C 5s 0.235851 -0.153355 0.097172 -0.037792 -1.485860 -1.509717 8C 1pz -0.030058 -0.024867 0.050745 0.025203 0.064064 0.038072 8C 1px 0.023792 0.086516 -0.009490 0.054096 0.036036 0.043504 8C 1py 0.019221 -0.000107 -0.087392 -0.092091 -0.065033 -0.078828 8C 2pz 0.237679 0.140712 0.148489 -0.200180 -0.252181 -0.918830 8C 2px -0.487582 -0.623271 0.512804 0.104800 0.028922 -0.565030 8C 2py 0.046188 0.084498 -0.350302 0.253692 -0.308992 1.447008 8C 3pz -0.020503 0.089917 0.185782 0.032159 0.353391 0.027340 8C 3px -0.194040 -0.211052 0.073897 -0.146629 0.168453 0.011651 8C 3py 0.042588 -0.008711 0.087616 0.000209 -0.423455 -0.200269 8C 1dz2 -0.050902 -0.053188 0.164861 0.004370 0.121770 0.019443 8C 1dxz 0.000624 0.068134 0.054905 0.048395 0.098676 0.000290 8C 1dyz -0.004220 0.026813 0.014079 0.087346 -0.064033 0.094194 8C 1dx2y2 -0.019383 0.044429 0.083402 0.056358 0.056325 0.078277 8C 1dxy 0.055830 0.013860 0.001629 0.029011 -0.039796 0.040776 8C 2dz2 0.002138 0.019209 -0.166748 -0.071020 0.038998 -0.117966 8C 2dxz -0.039922 -0.072813 -0.159537 -0.013072 0.020097 0.236090 8C 2dyz 0.091595 0.036848 -0.053950 -0.270220 0.019397 -0.593740 8C 2dx2y2 0.036899 0.063883 0.172872 0.050112 0.144810 -0.499169 8C 2dxy -0.302389 -0.415040 0.275119 -0.059116 0.086099 -0.407523 8C 1f0 0.214296 0.198466 0.041666 0.086308 -0.018619 0.149593 8C 1f+1 -0.128315 -0.110074 -0.000872 -0.037734 -0.014794 0.046286 8C 1f-1 0.157479 0.077942 -0.056513 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-0.007469 0.002295 34O 2dz2 -0.048379 -0.050750 -0.012945 0.021170 -0.022309 0.000978 34O 2dxz 0.092021 0.033844 0.066435 0.036548 0.046864 0.014566 34O 2dyz -0.100048 -0.089895 0.073517 0.028925 -0.017663 -0.036544 34O 2dx2y2 0.086873 -0.013274 -0.029848 -0.084386 -0.048038 -0.027017 34O 2dxy 0.072690 -0.065203 -0.144370 -0.221096 -0.159713 -0.033102 34O 1f0 0.007358 -0.012850 -0.004110 -0.002203 -0.016113 0.003983 34O 1f+1 0.004788 -0.006243 -0.030213 -0.018956 -0.026546 -0.000371 34O 1f-1 0.001439 0.006113 0.004681 0.004754 -0.003011 -0.003923 34O 1f+2 0.000322 0.020966 0.005342 0.001531 0.018219 -0.011709 34O 1f-2 0.017576 0.017636 -0.011030 -0.009546 0.000554 0.000828 34O 1f+3 0.000175 -0.007312 -0.019468 -0.018425 -0.008534 -0.005168 34O 1f-3 0.034247 0.014963 0.002217 -0.020590 -0.006403 -0.028036 35O 1s -0.018892 0.022050 0.013647 -0.000335 -0.003936 -0.027195 35O 2s -0.065208 0.074823 0.051041 -0.002123 -0.012878 -0.094791 35O 3s 0.489212 -0.537617 -0.447371 0.049683 0.055509 0.751388 35O 4s -1.120669 1.080984 1.113662 -0.280616 0.193871 -1.711863 35O 5s 0.989052 -1.271810 -1.385677 -0.150550 0.844948 1.358823 35O 1pz -0.022336 -0.055186 -0.222241 0.153551 -0.166096 -0.080959 35O 1px 0.102417 -0.119316 0.312126 -0.105228 0.065133 -0.016818 35O 1py 0.071774 -0.033316 -0.065220 0.139522 -0.128745 -0.109679 35O 2pz 0.109167 0.075442 0.515524 -0.369737 0.401373 0.096180 35O 2px -0.244071 0.210791 -0.529927 0.149077 0.046771 -0.124955 35O 2py -0.158663 0.008164 0.263427 -0.406037 0.422466 0.142213 35O 3pz 0.111143 -0.256954 0.199932 0.099482 -0.200982 -0.527716 35O 3px 0.320106 -0.514360 0.118310 -0.120610 0.211574 -0.191060 35O 3py 0.310844 -0.289486 0.058491 -0.035840 0.094121 -0.453702 35O 1dz2 0.016412 -0.007036 0.001497 -0.000313 0.006112 0.001119 35O 1dxz -0.002239 0.000541 0.009145 -0.006689 0.010590 -0.002407 35O 1dyz 0.004725 -0.009848 0.004640 0.000748 0.003433 0.000830 35O 1dx2y2 -0.011581 0.010725 -0.015832 0.002584 -0.004279 0.004145 35O 1dxy -0.001150 0.011284 -0.006983 -0.000592 0.005315 0.000353 35O 2dz2 0.036138 0.009779 0.041687 -0.022465 0.026787 0.018080 35O 2dxz 0.019159 0.053344 0.217395 -0.043445 0.077923 -0.024506 35O 2dyz 0.083704 -0.039912 0.114927 -0.027540 0.052416 0.039990 35O 2dx2y2 0.065974 -0.019681 -0.201186 0.160226 -0.105960 -0.032121 35O 2dxy 0.003872 -0.079352 0.058014 -0.104750 0.106709 0.044564 35O 1f0 -0.012429 0.028748 0.004312 0.014586 -0.006141 0.013144 35O 1f+1 -0.007525 0.013444 -0.005980 0.002588 0.002892 -0.000293 35O 1f-1 -0.013826 0.007161 0.001918 -0.008382 0.003416 0.004966 35O 1f+2 0.025170 -0.022133 -0.002406 -0.010174 0.002738 -0.007582 35O 1f-2 -0.000405 -0.009958 -0.002577 -0.001468 -0.007359 -0.014668 35O 1f+3 0.024364 -0.002383 -0.005814 -0.001648 0.008542 -0.012231 35O 1f-3 -0.010208 -0.001238 -0.018957 0.013932 -0.023174 0.002001 504 505 506 507 508 509 3.36069 3.36620 3.37420 3.37682 3.39718 3.40496 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.003077 0.007282 0.002894 0.003395 -0.000706 -0.001817 0Cu 2s 0.001667 0.004362 0.000953 0.000794 -0.001128 -0.000853 0Cu 3s 0.044898 0.106907 0.041239 0.047727 -0.011598 -0.026251 0Cu 4s -0.062692 -0.158263 -0.048628 -0.061567 0.019716 0.039065 0Cu 5s 0.116455 0.290439 -0.126920 0.124055 -0.106874 -0.076504 0Cu 6s 0.047541 -0.005346 0.087315 -0.023474 -0.218011 0.122069 0Cu 1pz -0.002243 0.005993 -0.010194 0.007270 0.002708 -0.001267 0Cu 1px -0.003279 -0.012679 0.003743 0.004495 0.008753 -0.006256 0Cu 1py -0.000022 -0.000098 -0.006309 -0.007151 -0.003149 0.008179 0Cu 2pz 0.009521 -0.024227 0.040347 -0.031273 -0.009809 0.008461 0Cu 2px 0.013685 0.051682 -0.015035 -0.017689 -0.034713 0.025932 0Cu 2py 0.000196 0.000106 0.027269 0.028593 0.009633 -0.032013 0Cu 3pz -0.018728 0.045247 -0.071066 0.071709 0.012578 -0.029307 0Cu 3px -0.026988 -0.097665 0.025646 0.028223 0.067734 -0.055628 0Cu 3py -0.002547 -0.001365 -0.061831 -0.053193 -0.006817 0.057944 0Cu 1dz2 0.060868 -0.006448 -0.028033 0.046984 0.000257 -0.051063 0Cu 1dxz 0.039742 0.024550 0.020799 -0.047045 0.006210 0.007899 0Cu 1dyz -0.007915 0.016044 -0.011648 -0.024132 0.010126 -0.005630 0Cu 1dx2y2 0.027026 -0.049242 -0.020060 -0.047471 0.007515 -0.000537 0Cu 1dxy 0.008207 -0.024972 0.082240 0.013782 -0.026039 0.009121 0Cu 2dz2 -0.078320 0.007444 0.039707 -0.067599 -0.000008 0.064468 0Cu 2dxz -0.057135 -0.031685 -0.028689 0.072462 -0.005478 -0.009586 0Cu 2dyz 0.029506 -0.030383 0.025790 0.025871 -0.013247 -0.008917 0Cu 2dx2y2 -0.037870 0.065771 0.032426 0.060474 -0.012219 0.001077 0Cu 2dxy -0.003860 0.033773 -0.113581 -0.021659 0.033417 -0.017750 0Cu 3dz2 0.021289 0.034966 -0.018552 0.078941 -0.011809 0.016567 0Cu 3dxz 0.047636 0.056188 0.005881 -0.056087 0.021385 -0.026087 0Cu 3dyz -0.067559 0.052790 -0.071813 0.074153 0.001697 0.133639 0Cu 3dx2y2 -0.004910 -0.082829 -0.046950 -0.025294 0.007752 0.031670 0Cu 3dxy -0.022707 -0.044404 0.048720 0.017719 -0.000804 0.098038 0Cu 4pz -0.172492 -0.089761 0.084578 0.017528 -0.231566 -0.671919 0Cu 4px -0.037517 0.106775 0.091634 0.102506 -0.387542 -0.017792 0Cu 4py 0.070650 0.252798 -0.109596 0.091548 0.735574 -0.406507 0Cu 4dz2 0.392807 0.400534 -0.083564 -0.032824 0.159476 0.002739 0Cu 4dxz 0.170175 0.672483 -0.056817 0.074165 0.047172 -0.475642 0Cu 4dyz 0.155279 0.030538 -0.070776 -0.061524 -0.032878 0.550160 0Cu 4dx2y2 -0.063158 -1.167210 0.140342 0.007523 -0.211017 0.420373 0Cu 4dxy 0.060348 -0.342388 -0.040784 -0.020433 0.030937 0.172777 0Cu 1f0 -0.000197 0.000044 -0.002407 0.000088 0.000547 -0.001749 0Cu 1f+1 -0.000487 -0.000305 -0.000822 0.002223 -0.001813 0.001648 0Cu 1f-1 -0.001911 -0.001080 -0.001776 0.002774 -0.003881 -0.001341 0Cu 1f+2 -0.001384 0.000470 -0.000248 -0.005764 0.001656 0.000664 0Cu 1f-2 -0.001183 -0.000536 -0.004366 0.000235 -0.001823 -0.002521 0Cu 1f+3 0.001289 -0.000822 0.003158 0.001492 -0.001719 0.003143 0Cu 1f-3 -0.000748 -0.000688 -0.001688 -0.001850 -0.002002 0.000315 1Cu 1s -0.002738 -0.008540 0.002886 0.003092 0.001731 0.001203 1Cu 2s -0.001589 -0.004640 0.000804 0.000561 0.001384 0.000816 1Cu 3s -0.040136 -0.124550 0.040873 0.043182 0.026041 0.017811 1Cu 4s 0.056996 0.182009 -0.047297 -0.054781 -0.037563 -0.028463 1Cu 5s -0.120089 -0.372725 -0.142014 0.107408 0.100645 0.030738 1Cu 6s -0.046555 0.019039 0.045839 -0.048860 0.218478 -0.082247 1Cu 1pz -0.001824 0.006281 0.010372 -0.007200 0.003099 0.002599 1Cu 1px -0.003666 -0.013899 -0.005908 -0.006002 0.007122 -0.002563 1Cu 1py 0.000256 -0.000049 0.007018 0.007719 -0.001669 0.007267 1Cu 2pz 0.007885 -0.025523 -0.040967 0.030963 -0.011037 -0.007651 1Cu 2px 0.015182 0.056923 0.023818 0.023777 -0.028270 0.011154 1Cu 2py -0.000986 -0.000025 -0.029844 -0.030592 0.003479 -0.028408 1Cu 3pz -0.016007 0.048933 0.072707 -0.071003 0.012328 0.006066 1Cu 3px -0.029195 -0.110453 -0.043800 -0.040527 0.057060 -0.028157 1Cu 3py 0.000061 -0.001489 0.066416 0.056026 0.005974 0.051651 1Cu 1dz2 -0.061524 0.003236 -0.021389 0.047785 0.001783 0.036539 1Cu 1dxz -0.040913 -0.031572 0.024286 -0.046005 -0.006680 -0.013228 1Cu 1dyz 0.010081 -0.020287 -0.011361 -0.023469 -0.014997 0.022206 1Cu 1dx2y2 -0.030272 0.061954 -0.016675 -0.044620 -0.015200 -0.003743 1Cu 1dxy -0.005118 0.028218 0.076090 0.010781 0.038539 -0.009009 1Cu 2dz2 0.079951 -0.005219 0.030993 -0.068510 -0.002432 -0.048397 1Cu 2dxz 0.058763 0.039721 -0.032858 0.071116 0.007032 0.017403 1Cu 2dyz -0.030423 0.033602 0.026624 0.025224 0.021594 -0.025377 1Cu 2dx2y2 0.042407 -0.080730 0.026862 0.056185 0.022667 0.004878 1Cu 2dxy 0.000156 -0.037689 -0.104654 -0.017667 -0.050790 0.013310 1Cu 3dz2 -0.022724 -0.034237 -0.018732 0.077074 0.012137 0.049263 1Cu 3dxz -0.047491 -0.062712 0.009421 -0.053819 -0.024087 0.012404 1Cu 3dyz 0.062522 -0.046034 -0.079542 0.074703 -0.018770 0.071282 1Cu 3dx2y2 0.001422 0.092336 -0.043265 -0.020269 -0.018298 -0.006126 1Cu 3dxy 0.023073 0.048633 0.038407 0.017547 0.003019 -0.016189 1Cu 4pz -0.176592 -0.107751 -0.143076 -0.008226 -0.226740 -0.749547 1Cu 4px -0.045676 0.162841 -0.032022 -0.051098 -0.407408 -0.058826 1Cu 4py 0.070576 0.252334 -0.012844 -0.171331 0.734649 -0.397430 1Cu 4dz2 -0.394085 -0.399215 -0.044329 -0.018246 -0.188523 0.219148 1Cu 4dxz -0.168951 -0.689853 -0.005911 0.062472 -0.047582 0.395164 1Cu 4dyz -0.150677 -0.018440 -0.103652 -0.065751 -0.028295 0.018538 1Cu 4dx2y2 0.073302 1.174907 0.097659 0.016454 0.226519 -0.318171 1Cu 4dxy -0.053682 0.349518 -0.024872 0.002265 -0.057360 0.061676 1Cu 1f0 -0.000217 0.000531 0.002145 -0.000199 0.000696 -0.001529 1Cu 1f+1 -0.000346 -0.000858 0.001293 -0.002096 -0.001870 0.000921 1Cu 1f-1 -0.001936 -0.000967 0.002471 -0.002424 -0.004132 0.000727 1Cu 1f+2 -0.001386 0.000022 0.000097 0.005632 0.002371 -0.000456 1Cu 1f-2 -0.000822 -0.001035 0.004355 -0.000150 -0.001237 -0.003811 1Cu 1f+3 0.001262 -0.001453 -0.002516 -0.001297 -0.002174 0.003725 1Cu 1f-3 -0.000737 -0.001146 0.002047 0.002113 -0.001662 0.000965 2C 1s -0.000763 0.001692 -0.002821 -0.000934 0.005716 -0.002135 2C 2s -0.003196 0.005575 -0.008922 -0.003499 0.018623 -0.009912 2C 3s 0.102225 -0.009402 0.065353 0.038736 0.000765 0.246455 2C 4s -0.500127 0.049146 0.120681 -0.059267 -0.100401 -1.484904 2C 5s -0.003601 -0.641405 0.215396 1.133870 -1.462296 1.369556 2C 1pz 0.040442 -0.021615 -0.026350 -0.010993 0.065846 0.017604 2C 1px -0.049793 0.109280 0.151306 0.058428 0.007561 -0.004409 2C 1py 0.010635 0.016672 0.058004 0.017326 -0.036202 0.045916 2C 2pz -0.239661 0.056833 0.095352 -0.132171 0.037554 -0.859872 2C 2px 0.017258 -0.050163 -0.079328 0.027760 -0.211610 0.194865 2C 2py -0.406485 0.272804 -0.062650 -0.050520 0.672097 -1.317786 2C 3pz -0.051096 -0.203977 0.104108 0.233083 -0.488103 0.269218 2C 3px 0.026570 0.026213 -0.084769 0.122994 -0.111868 0.111955 2C 3py 0.018281 -0.086784 0.018064 0.202064 -0.160133 0.127911 2C 1dz2 -0.031857 0.128731 0.131343 0.037073 0.035525 -0.051523 2C 1dxz 0.044575 -0.152454 -0.134804 -0.039958 0.033981 -0.074941 2C 1dyz -0.016454 0.061983 0.033090 0.002619 0.140354 -0.052457 2C 1dx2y2 -0.012957 0.026153 0.112664 0.054914 -0.050864 0.037980 2C 1dxy 0.091249 -0.194400 -0.262285 -0.083347 0.089348 -0.009700 2C 2dz2 -0.052836 -0.037011 0.078804 -0.037666 -0.095954 -0.123635 2C 2dxz -0.006561 0.058150 -0.067223 0.001358 0.074235 -0.048771 2C 2dyz -0.106312 -0.037601 -0.084784 -0.069206 -0.024935 -0.375534 2C 2dx2y2 0.148941 -0.211632 -0.159668 -0.038144 -0.319409 0.450533 2C 2dxy -0.037110 0.151313 0.206108 0.014442 -0.253740 0.109952 2C 1f0 -0.011091 -0.047254 -0.103015 -0.039672 0.154584 -0.109611 2C 1f+1 -0.057381 0.098420 0.043993 -0.017673 0.116546 -0.160574 2C 1f-1 -0.024223 0.076321 0.132169 0.079643 -0.135657 0.059675 2C 1f+2 0.002947 0.094430 0.004884 0.098137 0.067545 0.029443 2C 1f-2 0.058031 -0.125854 -0.135987 -0.110148 -0.008014 0.007983 2C 1f+3 0.070927 -0.107413 -0.159441 -0.003068 -0.020434 0.009747 2C 1f-3 -0.005841 0.022668 -0.043567 0.109425 0.042399 -0.127694 3C 1s -0.002022 0.000161 0.000951 -0.002030 -0.004017 -0.005914 3C 2s -0.006711 -0.000122 0.002571 -0.006455 -0.015328 -0.018790 3C 3s -0.028196 0.015082 -0.066062 0.131004 0.315249 0.069548 3C 4s 0.067879 -0.304380 0.287524 -0.081258 -1.380262 -0.040409 3C 5s 0.573946 -0.067363 0.257903 0.289438 1.169410 1.015065 3C 1pz -0.039134 -0.010130 -0.032021 0.083257 0.076540 0.054825 3C 1px 0.114177 0.033705 0.042831 -0.119479 -0.010236 0.000560 3C 1py 0.055093 0.017966 0.034600 -0.083058 -0.064271 0.022620 3C 2pz -0.326401 -0.333808 0.114145 0.059374 -1.099135 -0.505329 3C 2px -0.176096 -0.165835 0.137195 0.222820 -0.567230 -0.313949 3C 2py -0.058979 0.110564 -0.209718 0.083034 0.688124 0.012184 3C 3pz 0.100261 -0.039720 0.031450 0.007326 0.092013 0.114826 3C 3px 0.014971 0.094514 0.111072 0.136035 0.068881 0.003354 3C 3py -0.193201 0.037214 -0.047136 -0.037070 -0.239586 -0.370424 3C 1dz2 0.165138 0.064710 0.068722 -0.241605 -0.075211 -0.035545 3C 1dxz -0.158319 -0.060235 -0.062575 0.165335 0.030732 -0.000876 3C 1dyz -0.028220 -0.037539 -0.011017 0.072495 0.043250 0.132691 3C 1dx2y2 -0.058843 -0.017376 -0.019821 0.046040 0.084043 0.013553 3C 1dxy 0.131610 0.099308 0.035917 -0.120551 -0.019623 0.006397 3C 2dz2 -0.290338 -0.177970 -0.056230 0.278506 -0.116157 -0.190576 3C 2dxz 0.012274 -0.011037 0.065249 -0.103140 -0.365328 -0.242245 3C 2dyz -0.045713 0.058379 -0.075795 0.090181 0.308500 -0.080554 3C 2dx2y2 0.063811 0.123479 -0.071397 -0.044171 0.145913 0.046780 3C 2dxy 0.091571 0.007580 -0.056049 -0.160402 0.188520 0.075322 3C 1f0 0.035701 -0.009570 -0.064714 -0.099564 -0.113672 -0.110693 3C 1f+1 -0.082649 -0.051560 0.016914 0.128029 -0.041125 0.022768 3C 1f-1 -0.132303 -0.055235 -0.092452 0.059605 -0.039706 -0.113268 3C 1f+2 -0.095985 -0.013832 0.014590 0.099362 -0.019363 -0.033810 3C 1f-2 0.109753 0.073235 0.132931 -0.115407 -0.009858 -0.065482 3C 1f+3 0.083593 0.050069 0.089579 -0.077398 -0.102849 -0.026421 3C 1f-3 0.025055 0.045696 -0.067402 0.014340 0.152826 0.123898 4C 1s 0.001631 0.000480 0.001186 -0.001525 0.000673 0.004037 4C 2s 0.005582 0.000890 0.004231 -0.003169 0.000548 0.014801 4C 3s -0.067024 -0.048179 -0.084556 -0.097548 -0.198357 -0.069494 4C 4s 0.299565 0.068253 0.251363 0.692464 0.567466 0.535419 4C 5s 0.038039 0.176320 -0.291812 0.072514 0.496664 -0.041217 4C 1pz 0.033598 -0.044923 0.012752 0.007469 -0.134137 0.139442 4C 1px 0.014007 0.013159 -0.008536 0.037434 -0.056559 0.065377 4C 1py -0.001420 0.004127 -0.014954 0.010507 0.006324 0.026620 4C 2pz -0.494361 0.326673 0.160970 0.037271 0.494009 -1.491620 4C 2px 0.073309 -0.324980 -0.411202 -0.186290 0.210170 -0.347341 4C 2py -0.151074 -0.033830 -0.033628 -0.044331 0.039826 -0.651193 4C 3pz 0.080706 -0.259221 0.206698 1.282432 -1.027830 1.514900 4C 3px 0.090467 -0.906342 -0.054327 -0.158869 -0.113449 0.194647 4C 3py -0.026150 -0.518145 0.047200 0.630647 -0.810298 0.794775 4C 1dz2 -0.115646 0.133356 0.016127 0.014629 0.141469 -0.194181 4C 1dxz 0.027628 -0.084640 -0.063243 -0.033047 0.085981 -0.168631 4C 1dyz 0.081004 -0.096831 -0.040096 -0.029030 -0.073321 0.041913 4C 1dx2y2 0.034090 -0.043518 -0.147318 -0.060568 0.192875 -0.169971 4C 1dxy -0.139594 0.140275 0.174395 0.008702 0.024620 -0.028001 4C 2dz2 0.111555 0.028798 0.295746 0.101043 -0.512234 0.894071 4C 2dxz 0.369031 -0.548778 -0.760899 -0.261006 -0.428373 0.857753 4C 2dyz 0.063505 -0.152341 -0.271095 0.018372 -0.026507 0.330185 4C 2dx2y2 -0.011075 -0.074480 0.030234 0.077545 0.305273 -0.428717 4C 2dxy 0.113080 0.056999 -0.112301 0.103245 0.071495 0.016254 4C 1f0 -0.120632 0.251052 0.206908 0.098766 0.044911 -0.019072 4C 1f+1 0.108483 -0.211906 -0.252791 -0.128614 0.032958 0.054659 4C 1f-1 0.039150 -0.154835 -0.118884 -0.031697 -0.079851 -0.005550 4C 1f+2 0.001141 -0.046458 -0.137303 -0.058602 0.232448 -0.244559 4C 1f-2 -0.037105 0.097626 0.124116 0.020391 -0.042875 -0.029118 4C 1f+3 -0.082476 0.230599 0.248453 0.037093 -0.050760 -0.004182 4C 1f-3 0.011323 0.053113 0.099678 0.003980 -0.139439 0.181530 5C 1s -0.000585 0.001031 -0.001172 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-0.003950 0.003257 0.004156 30O 1f+1 0.035695 0.008491 0.007267 -0.038667 -0.021500 -0.026946 30O 1f-1 0.005308 -0.003540 -0.003886 -0.003173 -0.004190 -0.001348 30O 1f+2 -0.017024 -0.003502 -0.014283 0.022704 0.022722 0.017811 30O 1f-2 -0.011333 -0.007833 0.001088 0.008424 -0.014868 -0.010640 30O 1f+3 -0.021156 -0.002970 -0.007472 0.013561 0.014442 0.005805 30O 1f-3 0.004627 -0.001091 -0.000280 -0.006480 -0.020465 -0.016654 31O 1s -0.010695 0.001166 0.015409 0.008422 -0.013242 -0.003057 31O 2s -0.037617 0.003793 0.053816 0.029858 -0.050172 -0.017767 31O 3s 0.298824 -0.008927 -0.415425 -0.233631 0.489843 0.270407 31O 4s -0.584390 -0.119078 0.799550 0.483834 -1.434510 -1.160310 31O 5s 1.070849 -0.095177 -1.295519 -0.052151 1.086502 1.439497 31O 1pz -0.124659 0.013223 0.022332 -0.015939 -0.091129 -0.054745 31O 1px 0.155823 0.036592 -0.066991 0.215387 -0.011178 0.239309 31O 1py -0.134249 -0.077134 0.032917 -0.253251 0.180932 0.093835 31O 2pz 0.321537 -0.025908 -0.067186 0.101651 0.023796 -0.063859 31O 2px -0.339215 -0.012070 0.161995 -0.514976 0.245302 -0.262538 31O 2py 0.375817 0.249778 -0.074083 0.601952 -0.193508 0.002146 31O 3pz -0.106173 0.276571 -0.117322 0.090627 -0.429842 -0.380873 31O 3px -0.088119 0.016375 0.174096 0.109235 -0.253589 -0.199140 31O 3py -0.101280 -0.151372 -0.022120 -0.170803 0.706986 0.587444 31O 1dz2 -0.006120 -0.004297 0.005703 -0.009125 -0.002514 -0.004692 31O 1dxz 0.007592 0.001626 0.001562 0.003962 -0.010111 -0.011186 31O 1dyz 0.003068 0.002833 0.005464 0.012108 -0.013808 -0.013968 31O 1dx2y2 0.002314 0.000575 0.005438 0.006853 -0.004117 0.009720 31O 1dxy 0.010406 -0.001301 0.000147 0.010350 -0.002022 0.001943 31O 2dz2 0.145403 0.063697 -0.002270 0.129915 -0.052460 -0.152089 31O 2dxz -0.200288 -0.088763 0.087818 -0.212648 0.074213 0.096972 31O 2dyz 0.052866 0.006410 -0.008809 0.100188 -0.048687 0.021112 31O 2dx2y2 0.210957 0.058874 -0.078599 0.232276 -0.077659 0.072042 31O 2dxy -0.114705 -0.081494 0.032042 -0.118883 -0.044469 -0.020113 31O 1f0 0.001768 0.002002 0.004314 0.003520 0.004232 0.013409 31O 1f+1 0.035966 0.007777 -0.008601 0.040111 -0.018858 -0.035302 31O 1f-1 0.005873 -0.003866 0.003544 0.003322 -0.003534 -0.002056 31O 1f+2 -0.016412 -0.002189 0.013514 -0.024722 0.022579 0.014868 31O 1f-2 -0.011884 -0.007380 0.000248 -0.007242 -0.015443 -0.014994 31O 1f+3 -0.021153 -0.001633 0.006901 -0.015103 0.014083 -0.000976 31O 1f-3 0.004174 -0.000396 0.001116 0.008245 -0.019500 -0.025710 32O 1s 0.003875 0.017946 -0.000004 -0.002249 0.006221 -0.007890 32O 2s 0.011897 0.060157 0.000250 -0.008131 0.022382 -0.026034 32O 3s -0.053632 -0.403906 -0.008851 0.068542 -0.179006 0.160174 32O 4s 0.047174 0.685264 0.023353 -0.116952 0.342893 -0.254685 32O 5s -0.376066 -1.329507 0.063824 0.024270 -0.411668 0.774585 32O 1pz 0.006340 0.056635 0.006924 -0.010915 -0.000590 -0.031759 32O 1px -0.045371 -0.146407 -0.019471 -0.000490 -0.010567 0.041877 32O 1py 0.021506 0.069963 -0.003996 0.007623 0.020388 -0.021765 32O 2pz -0.026958 -0.142471 -0.028991 0.010442 -0.000430 0.060675 32O 2px 0.145204 0.378892 0.020204 0.016654 0.027962 -0.166415 32O 2py -0.102093 -0.227031 0.018946 -0.032820 -0.038225 0.112696 32O 3pz -0.017607 0.169255 0.030869 -0.044464 0.085227 -0.091843 32O 3px -0.086298 -0.375667 -0.044409 -0.053880 -0.134045 0.134888 32O 3py -0.041061 -0.002975 0.042271 0.038554 -0.022549 0.158294 32O 1dz2 0.004114 0.000824 -0.001146 0.003315 -0.002352 -0.001211 32O 1dxz 0.002015 0.001355 0.002093 -0.000114 0.002905 -0.002017 32O 1dyz -0.002560 0.001207 0.000567 -0.002358 0.000981 -0.001982 32O 1dx2y2 0.001860 -0.001442 -0.000677 -0.003890 -0.002728 -0.000282 32O 1dxy -0.000538 -0.000425 0.003062 0.000909 0.000727 0.003698 32O 2dz2 -0.027604 -0.050635 -0.007044 -0.000826 -0.004118 0.008192 32O 2dxz -0.016761 -0.035789 0.021652 -0.009156 0.013386 0.053425 32O 2dyz -0.019883 -0.014739 -0.006769 -0.018394 0.017010 -0.021180 32O 2dx2y2 0.008505 -0.004224 -0.002321 -0.016758 -0.006406 0.007220 32O 2dxy 0.033276 0.065086 -0.000551 0.013125 -0.027561 -0.035828 32O 1f0 0.001529 0.000827 0.002570 0.002008 -0.004365 0.004985 32O 1f+1 -0.000737 -0.001542 0.000119 -0.002248 0.004036 0.000697 32O 1f-1 0.000386 0.002024 0.000801 0.000525 -0.006226 0.005702 32O 1f+2 -0.001182 -0.002183 -0.002970 -0.001111 0.000110 -0.000760 32O 1f-2 0.000520 0.000213 0.001187 0.004554 -0.002370 0.000770 32O 1f+3 0.001914 -0.002613 0.000616 -0.001902 0.001067 0.002850 32O 1f-3 0.000079 -0.001136 0.003409 -0.000782 0.003697 0.000580 33O 1s 0.004772 0.004285 -0.008886 0.018747 0.005913 -0.025106 33O 2s 0.014932 0.019100 -0.034694 0.065143 0.024539 -0.088296 33O 3s -0.070363 -0.233235 0.351770 -0.486928 -0.276022 0.727817 33O 4s -0.123618 0.912505 -1.211372 0.860783 0.960464 -1.653796 33O 5s -0.457916 -0.243746 0.291272 -1.854894 -1.132019 1.294620 33O 1pz -0.066513 0.156046 -0.087418 0.020138 0.017757 -0.171623 33O 1px -0.089163 0.007582 -0.038167 -0.067539 -0.156790 -0.051841 33O 1py 0.055621 -0.066460 0.074833 0.042324 0.011774 -0.155732 33O 2pz 0.051009 -0.175924 0.018924 -0.096048 0.172913 0.220148 33O 2px 0.332707 -0.283488 0.381530 0.226987 0.159458 0.261501 33O 2py -0.147978 0.242958 -0.249232 -0.119240 -0.052307 0.331690 33O 3pz -0.135273 0.559261 -0.104301 0.065643 0.163381 -0.540039 33O 3px -0.106561 -0.063495 0.010827 0.359907 0.181979 -0.263944 33O 3py 0.124019 0.323467 -0.121339 0.113811 0.228899 -0.432779 33O 1dz2 0.000297 0.002412 -0.003331 -0.008554 -0.001376 0.008075 33O 1dxz 0.003518 0.002204 0.001715 0.001617 0.007627 0.001241 33O 1dyz 0.008527 -0.014076 0.016614 -0.003763 -0.001436 0.008389 33O 1dx2y2 0.006910 -0.010136 0.005225 -0.002248 -0.002807 0.000685 33O 1dxy -0.004645 0.006142 -0.003019 -0.002160 -0.004717 -0.000642 33O 2dz2 0.125024 -0.177974 0.165243 0.067717 0.114382 0.040227 33O 2dxz 0.012129 0.011740 -0.021226 0.009540 -0.054527 0.037408 33O 2dyz -0.010523 0.092899 -0.063280 -0.049368 -0.017020 0.073246 33O 2dx2y2 -0.059360 0.087576 -0.075475 -0.084131 -0.076615 -0.013443 33O 2dxy 0.092239 -0.255090 0.243287 0.045265 -0.020230 -0.030730 33O 1f0 -0.005979 -0.001528 -0.002170 -0.005334 -0.013827 0.002597 33O 1f+1 0.025840 -0.030485 0.024236 0.012073 0.001805 0.014418 33O 1f-1 0.000288 0.007300 -0.008988 -0.009125 0.011232 -0.001785 33O 1f+2 -0.001183 0.001321 0.000050 -0.000138 0.018798 -0.010349 33O 1f-2 -0.016580 0.023645 -0.019698 -0.003339 0.004372 -0.001315 33O 1f+3 0.004664 0.004159 -0.008792 -0.001236 0.005731 0.008628 33O 1f-3 -0.025128 0.043266 -0.036999 -0.007067 0.012532 -0.004495 34O 1s 0.001416 -0.012463 -0.013720 -0.004220 -0.022614 -0.010650 34O 2s 0.000364 -0.045814 -0.047224 -0.019052 -0.081760 -0.042695 34O 3s 0.098762 0.403935 0.354980 0.244224 0.720059 0.454538 34O 4s -0.753682 -1.025498 -0.603495 -1.061606 -1.842295 -1.534534 34O 5s -0.106089 0.773232 0.649363 -0.012170 1.678448 1.650307 34O 1pz 0.104908 -0.010409 -0.054629 0.120040 -0.062727 0.030129 34O 1px -0.015951 -0.104242 -0.018465 0.001644 -0.119568 -0.174060 34O 1py 0.142564 0.102636 -0.029431 0.039276 0.129530 -0.118807 34O 2pz -0.256755 -0.030784 0.129876 -0.310620 0.180520 -0.007722 34O 2px -0.338129 0.028142 0.061686 -0.395242 -0.047370 -0.000152 34O 2py -0.278709 -0.191515 0.105398 -0.068983 -0.173601 0.388734 34O 3pz -0.083085 -0.391865 -0.004981 -0.058043 -0.368345 -0.269168 34O 3px -0.170866 -0.453227 0.122239 -0.031433 -0.135900 0.170095 34O 3py 0.381478 0.494869 -0.006011 -0.056491 0.750695 0.154241 34O 1dz2 -0.011717 -0.008295 -0.002885 -0.005766 -0.008668 -0.004115 34O 1dxz 0.010535 0.004881 -0.001890 0.009917 0.001742 -0.005833 34O 1dyz -0.010289 -0.004709 -0.000121 -0.013882 -0.007677 -0.005408 34O 1dx2y2 0.005109 0.005427 -0.003167 0.003290 0.000347 0.008187 34O 1dxy 0.005389 -0.001211 -0.006838 0.004144 -0.005613 -0.005321 34O 2dz2 0.033131 0.017168 -0.022938 0.038946 -0.020263 -0.014573 34O 2dxz -0.232786 -0.123495 0.066253 -0.275159 0.050568 -0.060953 34O 2dyz -0.030572 -0.011602 -0.003650 -0.031773 -0.068688 -0.062254 34O 2dx2y2 -0.150443 -0.066726 0.064187 -0.106547 -0.047439 0.056060 34O 2dxy -0.174623 -0.069921 0.112859 -0.130846 0.040251 0.199710 34O 1f0 -0.034180 -0.011805 0.006983 -0.026708 -0.005709 -0.003473 34O 1f+1 -0.007001 -0.002895 -0.000358 0.003551 0.000610 0.008817 34O 1f-1 -0.000267 0.000036 0.002874 0.004649 -0.011736 -0.003603 34O 1f+2 0.044066 0.014535 -0.010850 0.037198 0.009297 0.023926 34O 1f-2 0.008514 0.005553 -0.001918 0.011756 -0.002088 0.015292 34O 1f+3 -0.008758 0.001382 0.008655 -0.005829 0.010156 0.026178 34O 1f-3 -0.036539 -0.017065 0.010143 -0.017378 -0.021170 0.006838 35O 1s -0.011278 -0.001227 0.003582 -0.009207 -0.002345 -0.004745 35O 2s -0.039322 -0.004779 0.013449 -0.031834 -0.002880 -0.018250 35O 3s 0.306364 0.040168 -0.116475 0.251420 -0.081963 0.186864 35O 4s -0.569961 -0.099895 0.304058 -0.470460 0.638009 -0.530035 35O 5s 0.735917 -0.130437 0.221863 -0.015746 -0.500300 0.269084 35O 1pz 0.050800 -0.249139 0.258325 0.056508 0.011046 -0.188767 35O 1px -0.039859 0.026478 -0.066281 0.006895 0.126831 -0.027031 35O 1py -0.105602 0.013045 -0.018536 0.001592 0.030158 -0.070153 35O 2pz -0.154255 0.607102 -0.634855 -0.171767 0.015155 0.377805 35O 2px 0.066529 -0.044184 0.190884 -0.066232 -0.000687 -0.068128 35O 2py 0.227682 -0.112149 0.112390 -0.030654 0.067089 0.093384 35O 3pz -0.080651 -0.365781 0.021977 0.118676 0.284793 -0.607251 35O 3px -0.045262 -0.159916 -0.100407 -0.056633 -0.022301 -0.231659 35O 3py -0.242861 -0.260544 0.018467 0.125573 0.251199 -0.288366 35O 1dz2 -0.001962 0.004034 -0.004576 0.004120 0.004258 0.005130 35O 1dxz 0.004229 -0.001715 0.001851 0.004727 0.002033 0.003160 35O 1dyz 0.000803 0.001504 -0.007499 0.001879 -0.005462 0.004881 35O 1dx2y2 0.005206 -0.007047 0.012432 0.001928 -0.003032 -0.000731 35O 1dxy -0.002190 0.013743 -0.010033 0.001436 -0.012108 0.011179 35O 2dz2 -0.021395 0.062740 -0.055621 -0.009670 -0.031785 0.076305 35O 2dxz -0.109769 0.262933 -0.252166 -0.093567 0.006931 0.106684 35O 2dyz -0.057962 0.145494 -0.160205 -0.071692 -0.043465 0.070950 35O 2dx2y2 -0.056821 0.090685 -0.078486 0.000415 -0.091666 -0.042880 35O 2dxy 0.077974 -0.153652 0.150152 0.026027 0.109741 -0.015290 35O 1f0 -0.011498 0.025556 -0.019823 -0.006862 -0.009118 0.020509 35O 1f+1 0.003741 -0.001664 0.000965 0.004275 -0.019811 0.007541 35O 1f-1 0.007410 -0.007980 0.010326 0.003825 0.008555 0.000864 35O 1f+2 -0.000323 -0.001776 -0.003136 0.000712 -0.011145 -0.020446 35O 1f-2 0.003790 -0.014242 0.017129 0.007226 0.022822 -0.023453 35O 1f+3 -0.019118 0.027346 -0.031673 -0.004584 -0.034631 0.012760 35O 1f-3 0.009838 -0.021081 0.020463 0.004658 0.002607 -0.007103 510 511 512 513 514 515 3.40674 3.44213 3.44539 3.50236 3.50532 3.50784 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000220 0.008377 0.001136 -0.003240 -0.006505 -0.002067 0Cu 2s -0.000210 0.001234 0.000410 -0.001705 -0.002341 -0.000245 0Cu 3s 0.002632 0.116707 0.016218 -0.047264 -0.093089 -0.028739 0Cu 4s -0.002178 -0.133317 -0.021870 0.062165 0.109360 0.029336 0Cu 5s 0.087779 -0.488011 -0.010908 -0.050428 -0.010275 0.050357 0Cu 6s -0.032851 -0.072303 -0.050077 -0.042485 -0.139186 -0.043692 0Cu 1pz 0.007980 -0.008125 0.004321 0.004377 0.006870 0.006393 0Cu 1px 0.003740 0.020323 0.003333 0.001614 0.000679 0.003089 0Cu 1py 0.002041 0.008399 -0.000723 -0.000794 0.005490 -0.004233 0Cu 2pz -0.031891 0.032334 -0.017854 -0.016626 -0.031896 -0.024607 0Cu 2px -0.014688 -0.079135 -0.013339 -0.006395 -0.004727 -0.013006 0Cu 2py -0.008190 -0.033194 0.002386 0.002890 -0.021773 0.022049 0Cu 3pz 0.063594 -0.055364 0.035456 0.021710 0.086017 0.043302 0Cu 3px 0.025284 0.122707 0.025290 0.009880 0.021818 0.029131 0Cu 3py 0.016611 0.058761 -0.002030 -0.000630 0.043457 -0.073252 0Cu 1dz2 0.013844 -0.007491 -0.068095 0.118407 -0.027645 -0.014286 0Cu 1dxz 0.006284 0.000957 0.020857 0.059112 0.028763 -0.037185 0Cu 1dyz -0.027624 0.014397 -0.142762 -0.010931 0.028553 -0.027725 0Cu 1dx2y2 0.011146 0.012682 -0.022012 0.086635 0.044090 -0.003525 0Cu 1dxy -0.008772 -0.003801 -0.055735 0.020556 -0.016861 -0.055229 0Cu 2dz2 -0.014362 0.013011 0.083535 -0.165078 0.047221 0.012946 0Cu 2dxz -0.009636 0.000422 -0.027294 -0.082935 -0.051272 0.056293 0Cu 2dyz 0.051167 -0.019361 0.169416 0.032521 -0.032649 0.021145 0Cu 2dx2y2 -0.015558 -0.021442 0.026595 -0.120308 -0.062345 0.000570 0Cu 2dxy 0.018357 0.002332 0.065031 -0.023420 0.029107 0.083772 0Cu 3dz2 -0.107915 0.003083 -0.056966 0.090902 -0.056127 0.002490 0Cu 3dxz 0.017600 0.002820 0.018166 -0.001388 0.069513 -0.023927 0Cu 3dyz -0.307922 0.035382 -0.152514 0.038004 -0.039357 0.031258 0Cu 3dx2y2 -0.030602 0.013488 -0.029716 0.045973 0.011080 0.021977 0Cu 3dxy -0.120411 0.020991 -0.066981 0.040025 -0.027800 -0.077698 0Cu 4pz -0.353929 -0.086650 0.031282 0.066929 0.200826 -0.328469 0Cu 4px -0.084329 0.173765 -0.029278 0.032362 0.068852 -0.070576 0Cu 4py -0.122884 -0.118029 0.108604 -0.129896 -0.307521 -0.222915 0Cu 4dz2 -0.377910 -0.058491 -0.096147 -0.262979 0.157024 -0.078022 0Cu 4dxz 0.018879 -0.261650 0.184748 -0.161640 -0.270525 0.068928 0Cu 4dyz -0.798470 0.160954 -0.469675 -0.120660 -0.134117 -0.186815 0Cu 4dx2y2 -0.072163 0.300266 -0.158038 -0.223458 -0.145537 -0.019272 0Cu 4dxy -0.348465 0.076951 -0.226580 -0.108694 -0.000646 0.320483 0Cu 1f0 -0.000002 -0.000191 0.001514 0.002365 0.002032 -0.001043 0Cu 1f+1 -0.000609 0.000331 -0.002468 -0.002141 0.003575 0.002294 0Cu 1f-1 0.003417 -0.000194 0.002530 0.001887 0.001041 -0.000033 0Cu 1f+2 -0.001554 0.001732 0.000770 0.004530 0.001178 0.000725 0Cu 1f-2 -0.002328 0.000692 -0.003832 -0.002514 -0.001041 0.001474 0Cu 1f+3 0.001574 0.000449 -0.000517 -0.001791 0.001493 0.003192 0Cu 1f-3 0.001641 0.000129 0.002885 0.002470 0.002992 -0.003813 1Cu 1s 0.000903 0.008039 0.000056 -0.002163 0.006599 0.003030 1Cu 2s 0.000085 0.001007 -0.000147 -0.001363 0.002448 0.000838 1Cu 3s 0.012454 0.111690 0.000530 -0.031920 0.094559 0.042930 1Cu 4s -0.017068 -0.126061 0.002295 0.044414 -0.112273 -0.049335 1Cu 5s 0.105355 -0.499836 -0.036099 -0.049761 0.026398 -0.017187 1Cu 6s -0.115722 -0.085093 0.044664 -0.018873 0.141128 0.053388 1Cu 1pz -0.007611 0.007908 0.005219 -0.003459 0.006127 0.004185 1Cu 1px -0.007561 -0.021458 0.000928 -0.000932 0.001438 0.003212 1Cu 1py 0.002946 -0.008158 -0.001257 -0.000002 0.004213 -0.005763 1Cu 2pz 0.032280 -0.031458 -0.021361 0.013139 -0.028954 -0.016090 1Cu 2px 0.030599 0.083768 -0.003929 0.003533 -0.007781 -0.013619 1Cu 2py -0.011156 0.032384 0.004477 0.000888 -0.016834 0.027744 1Cu 3pz -0.070642 0.053955 0.040754 -0.015786 0.081038 0.031629 1Cu 3px -0.060322 -0.132171 0.010182 -0.003294 0.027554 0.031390 1Cu 3py 0.017793 -0.057913 -0.005568 -0.010066 0.036361 -0.079164 1Cu 1dz2 0.041365 -0.012349 0.064136 0.125629 0.029639 -0.011451 1Cu 1dxz 0.000551 0.002090 -0.022337 0.066509 -0.026271 0.028751 1Cu 1dyz -0.024011 -0.001245 0.142833 0.001673 -0.028996 0.015973 1Cu 1dx2y2 0.011144 0.012476 0.021985 0.086898 -0.044559 -0.016169 1Cu 1dxy -0.017884 -0.010556 0.055127 0.031821 0.019145 0.054585 1Cu 2dz2 -0.050190 0.018644 -0.077870 -0.172999 -0.049928 0.020067 1Cu 2dxz -0.002087 -0.000828 0.029401 -0.093985 0.048058 -0.042190 1Cu 2dyz 0.052174 -0.000316 -0.169842 0.020233 0.033615 -0.013471 1Cu 2dx2y2 -0.016219 -0.021765 -0.027103 -0.120094 0.062648 0.026543 1Cu 2dxy 0.032162 0.010369 -0.064740 -0.038837 -0.031540 -0.085420 1Cu 3dz2 -0.101111 -0.003146 0.052055 0.087641 0.058700 -0.018047 1Cu 3dxz 0.028834 0.002086 -0.016287 0.003073 -0.070734 0.010417 1Cu 3dyz -0.333848 0.017952 0.145012 0.024827 0.040957 -0.055394 1Cu 3dx2y2 -0.040186 0.014669 0.029899 0.043592 -0.009162 -0.037500 1Cu 3dxy -0.157528 0.014949 0.065609 0.046665 0.022132 0.059016 1Cu 4pz -0.090626 0.075526 0.051366 -0.119499 0.199769 -0.382045 1Cu 4px 0.094727 -0.146712 -0.041261 -0.058904 0.060304 -0.087689 1Cu 4py -0.166821 0.086261 0.115331 0.105910 -0.326891 -0.275763 1Cu 4dz2 -0.310734 -0.075192 0.082911 -0.229607 -0.159083 0.182133 1Cu 4dxz 0.288358 -0.263979 -0.201344 -0.186621 0.261218 -0.085000 1Cu 4dyz -0.985325 0.113938 0.450400 -0.049765 0.136659 0.352019 1Cu 4dx2y2 -0.297498 0.316312 0.191241 -0.209714 0.142403 0.054217 1Cu 4dxy -0.379374 0.069616 0.224506 -0.129530 -0.023588 -0.277933 1Cu 1f0 -0.001153 0.000046 0.001661 -0.002743 0.002237 -0.000070 1Cu 1f+1 0.001584 -0.000062 -0.002577 0.002583 0.003799 0.001689 1Cu 1f-1 -0.003391 0.000120 0.002439 -0.001845 0.001548 0.002608 1Cu 1f+2 0.001617 -0.001771 0.000735 -0.004511 0.001142 0.000525 1Cu 1f-2 0.000475 -0.000341 -0.003938 0.003091 -0.000441 0.000737 1Cu 1f+3 0.000686 -0.000362 -0.000729 0.002381 0.001390 0.003409 1Cu 1f-3 -0.001107 -0.000333 0.002853 -0.003079 0.003231 -0.002237 2C 1s -0.003626 -0.001411 0.001026 0.004136 -0.000139 -0.008687 2C 2s -0.010190 -0.003126 0.003127 0.008279 0.002338 -0.022153 2C 3s 0.182815 -0.032041 -0.054533 0.257447 -0.308793 -0.003749 2C 4s 0.003044 1.106989 0.304157 -1.342472 1.202632 0.842400 2C 5s -0.604200 1.100710 -0.157221 2.151308 -1.117484 0.000109 2C 1pz 0.103913 0.064447 0.010299 0.042912 -0.099414 0.089976 2C 1px 0.024960 0.022370 -0.061643 0.027000 -0.039571 0.013038 2C 1py 0.053028 -0.037688 -0.026005 0.015877 -0.014874 -0.020825 2C 2pz 0.019945 0.449786 0.130135 -0.476698 0.516578 -0.312100 2C 2px -0.040786 -0.170516 0.323769 -0.129747 0.111961 -0.127605 2C 2py 0.238231 1.096063 0.314820 -0.165915 0.309389 0.361573 2C 3pz -0.160017 0.255414 -0.116091 0.370449 -0.077565 0.117070 2C 3px -0.044095 -0.006850 0.253329 0.100029 0.011838 0.105879 2C 3py -0.020195 0.229064 0.059202 0.233617 -0.259232 -0.136862 2C 1dz2 0.107013 0.040658 0.000779 -0.068096 0.004845 -0.014622 2C 1dxz 0.072550 0.022773 0.016477 -0.042598 0.040162 -0.028919 2C 1dyz 0.081344 0.088103 -0.043237 0.079765 -0.092419 0.063645 2C 1dx2y2 0.013244 -0.005370 -0.066836 -0.047429 -0.048878 -0.044848 2C 1dxy 0.028963 0.045959 0.114570 -0.004161 -0.059244 0.036623 2C 2dz2 -0.033462 0.055705 -0.071311 0.068820 0.060398 -0.220145 2C 2dxz 0.081541 0.206209 0.227912 0.134617 -0.087666 0.050143 2C 2dyz -0.104697 0.090126 0.199722 -0.272889 0.298521 -0.149892 2C 2dx2y2 -0.175474 -0.508700 0.067158 -0.046976 0.114666 -0.137015 2C 2dxy -0.125430 -0.210360 -0.091018 -0.161414 0.179747 -0.105378 2C 1f0 0.011962 0.100538 0.076983 -0.008965 -0.035053 0.000281 2C 1f+1 0.014877 0.154023 -0.000574 -0.056225 0.014722 0.024752 2C 1f-1 -0.021138 -0.072533 -0.018643 0.009444 0.020146 -0.050768 2C 1f+2 -0.004376 -0.020113 -0.095698 0.000277 -0.032181 0.010111 2C 1f-2 -0.010941 0.019669 -0.015235 -0.049279 0.026084 0.059828 2C 1f+3 -0.026023 -0.029612 -0.049464 0.027313 0.003087 -0.067738 2C 1f-3 0.064383 0.075300 -0.065234 -0.103313 0.071777 0.106304 3C 1s 0.000718 -0.002049 0.001484 -0.006186 0.009679 0.000815 3C 2s 0.000138 -0.004676 0.004022 -0.013280 0.024821 0.004735 3C 3s -0.070441 -0.023950 0.028663 -0.282465 0.017075 -0.282324 3C 4s -0.331643 1.231361 -0.134452 1.583523 -0.949752 1.043587 3C 5s 1.858367 0.936459 -0.066101 -2.289986 -0.213571 -0.712741 3C 1pz -0.009047 -0.040389 -0.034210 -0.016220 0.028484 -0.016577 3C 1px -0.054304 0.015467 0.062199 0.016132 -0.030030 0.004395 3C 1py 0.081490 -0.079959 -0.012767 0.048137 0.081583 0.101618 3C 2pz -0.522360 1.095597 0.234564 0.208144 -0.340690 0.331012 3C 2px -0.377457 0.612718 -0.266651 0.029509 0.018645 0.114636 3C 2py 0.225415 -0.390592 -0.014743 -0.480832 -0.346493 -0.440155 3C 3pz 0.174278 0.211417 0.083635 -0.229414 0.098250 -0.208729 3C 3px 0.087392 0.160622 -0.248416 -0.126287 0.019832 -0.116363 3C 3py -0.490621 -0.185355 0.011387 0.374810 0.211513 -0.016506 3C 1dz2 0.006639 -0.011050 0.093457 -0.062158 -0.041932 0.075071 3C 1dxz 0.021904 -0.018479 -0.095235 -0.042244 -0.020186 0.016981 3C 1dyz 0.131674 -0.122800 -0.059548 0.081947 0.059739 0.088565 3C 1dx2y2 0.147416 -0.073620 -0.042537 -0.062326 -0.045212 -0.060880 3C 1dxy 0.015821 -0.017200 -0.016082 -0.006784 0.045324 0.014721 3C 2dz2 -0.174193 0.356759 -0.037089 0.023508 -0.248665 -0.131175 3C 2dxz -0.231860 0.422306 0.181665 -0.071317 -0.018688 -0.031120 3C 2dyz -0.065159 0.048484 -0.028140 -0.333004 -0.159816 -0.298885 3C 2dx2y2 0.115565 -0.315582 -0.069225 0.135514 0.004591 0.052102 3C 2dxy 0.091279 -0.162104 0.239143 0.022744 -0.190515 -0.032936 3C 1f0 -0.097775 0.124861 -0.038160 0.105888 -0.129465 -0.003176 3C 1f+1 -0.027977 0.061840 0.008834 0.093676 -0.083093 0.070201 3C 1f-1 -0.009931 0.065410 0.005670 0.041405 -0.043986 -0.052976 3C 1f+2 0.000595 0.010280 0.084903 -0.106372 0.117712 -0.002849 3C 1f-2 -0.046657 0.000642 0.059292 -0.042459 0.011140 0.001286 3C 1f+3 -0.071097 0.084185 0.096269 -0.032908 0.065010 0.030891 3C 1f-3 0.085104 -0.155229 -0.004287 -0.054361 0.012105 -0.012698 4C 1s 0.001951 -0.001717 -0.000571 0.005636 -0.003594 -0.000828 4C 2s 0.006156 -0.003934 -0.001864 0.017734 -0.012878 -0.001340 4C 3s -0.259222 -0.411352 0.023866 -0.472530 0.576328 -0.258238 4C 4s 0.938460 1.955139 -0.184719 1.738570 -2.597256 1.967075 4C 5s -0.790825 0.022353 -0.034674 0.647708 -0.280910 0.602697 4C 1pz -0.072457 -0.143022 -0.036457 0.067813 -0.017184 -0.142077 4C 1px -0.017417 -0.057261 0.079647 0.068147 -0.035804 -0.080294 4C 1py -0.033959 -0.001854 0.017885 0.026159 -0.027815 -0.002915 4C 2pz 0.177520 1.412585 0.294749 -0.560879 0.299060 0.779906 4C 2px 0.096073 0.349916 -0.019985 -0.457923 0.276124 0.558272 4C 2py 0.077217 0.564492 0.151164 -0.110611 0.114665 -0.036801 4C 3pz -0.710049 1.217587 0.004821 2.146526 -1.382761 0.512921 4C 3px -0.151237 0.293472 -0.621798 0.293279 -0.204684 0.023290 4C 3py -0.632740 0.808341 -0.260539 1.374922 -0.410400 0.865208 4C 1dz2 -0.020047 0.179826 0.097936 -0.059446 0.034835 0.177458 4C 1dxz -0.050583 0.096886 -0.094020 0.003182 0.002077 0.056779 4C 1dyz 0.055987 -0.042853 0.021003 -0.040980 0.044703 -0.075789 4C 1dx2y2 0.018230 0.083058 0.022558 -0.128530 0.080550 0.163201 4C 1dxy 0.018962 0.019808 -0.121714 -0.078330 0.064910 0.021612 4C 2dz2 -0.478380 -1.042059 -0.376563 0.040238 -0.001868 -0.498171 4C 2dxz -0.349210 -0.905755 0.201594 -0.329279 0.323621 -0.112319 4C 2dyz -0.398764 -0.334307 -0.146731 0.290070 -0.186326 0.000297 4C 2dx2y2 0.572375 1.004661 0.077443 0.220909 -0.471902 0.284744 4C 2dxy 0.134668 0.347946 0.351957 0.126872 -0.233053 0.328906 4C 1f0 -0.014056 0.027283 0.044524 0.037028 -0.001500 0.084744 4C 1f+1 -0.051607 -0.084420 -0.042301 0.125348 -0.021124 -0.131774 4C 1f-1 -0.025710 -0.022178 0.026411 -0.069612 0.032603 0.031853 4C 1f+2 0.081246 0.271194 0.004030 -0.018289 -0.033463 0.190175 4C 1f-2 -0.024460 0.062722 -0.090981 -0.254471 0.144052 0.342114 4C 1f+3 -0.014493 -0.018731 -0.039309 0.204638 -0.110634 -0.304176 4C 1f-3 -0.088281 -0.153936 -0.047682 -0.128237 0.100830 0.113692 5C 1s -0.001222 -0.001756 0.001140 -0.005735 0.001082 -0.003020 5C 2s -0.002316 -0.004161 0.003521 -0.018603 0.002281 -0.011143 5C 3s 0.142809 -0.447232 -0.112488 0.483579 0.230198 0.497238 5C 4s -0.180323 2.074970 0.440953 -1.693626 -1.826845 -2.247672 5C 5s 0.395729 0.057895 0.124981 -0.516935 -0.832115 0.027083 5C 1pz 0.036234 -0.008894 0.033912 -0.043129 0.019894 -0.017098 5C 1px 0.014812 -0.011358 -0.085959 0.057187 -0.073051 -0.020229 5C 1py -0.124699 0.174616 0.000752 0.129488 -0.177969 0.024422 5C 2pz -0.186597 0.559623 -0.003932 0.204339 -0.063065 0.068012 5C 2px -0.120722 0.405991 0.121077 -0.486131 0.592781 0.034745 5C 2py 0.546905 -1.558373 -0.056673 -0.934475 1.004343 -0.330606 5C 3pz 1.088759 0.645815 -0.179979 -1.160939 -1.047384 -0.054971 5C 3px 0.964396 0.321192 0.454338 -0.899191 -0.422836 -0.083226 5C 3py -1.727124 -1.131895 0.057800 2.123485 0.835705 0.907063 5C 1dz2 0.120637 -0.164349 -0.108152 -0.143550 0.175097 -0.101241 5C 1dxz 0.013638 -0.035183 0.076912 -0.081184 0.089716 -0.034860 5C 1dyz 0.049809 0.034151 0.075509 -0.053467 -0.071179 -0.031417 5C 1dx2y2 0.005333 -0.153643 0.057269 -0.010348 0.112289 0.006715 5C 1dxy -0.039018 -0.010804 -0.096515 -0.017090 0.008901 -0.027724 5C 2dz2 0.071921 -0.260414 0.166705 0.342893 -0.102832 0.411199 5C 2dxz 0.316509 -0.761270 -0.292924 -0.120899 0.422482 0.181377 5C 2dyz -0.285723 0.061896 -0.204262 0.165699 0.338757 0.158651 5C 2dx2y2 -0.807481 1.629763 -0.049350 -0.475868 -0.185455 -0.319026 5C 2dxy -0.521775 0.784983 0.378181 0.436229 -0.622516 0.050536 5C 1f0 0.075380 -0.104168 -0.042986 -0.021061 0.017509 0.044311 5C 1f+1 0.062836 -0.116049 -0.022873 0.307629 -0.305971 0.092873 5C 1f-1 -0.109740 0.198543 0.073595 0.077356 -0.247001 0.045886 5C 1f+2 -0.053291 -0.011087 0.111126 -0.312783 0.312608 -0.104866 5C 1f-2 -0.068008 0.197650 -0.021558 0.164261 -0.292564 -0.009586 5C 1f+3 0.189403 -0.182253 0.012647 0.066461 -0.044582 0.044426 5C 1f-3 0.010595 0.070271 0.025537 0.177988 -0.134323 0.040912 6C 1s -0.000512 -0.001533 -0.001076 -0.005243 -0.001011 0.004204 6C 2s -0.001021 -0.003437 -0.003103 -0.016857 -0.002058 0.015260 6C 3s 0.050406 -0.463500 0.054454 0.413220 -0.238949 -0.671703 6C 4s 0.014506 2.145705 -0.180828 -1.402311 1.863705 2.940213 6C 5s 0.669181 0.066489 -0.105061 -0.507948 0.807640 0.399284 6C 1pz -0.036790 0.004237 0.032256 0.040017 0.014836 -0.030465 6C 1px -0.014701 0.022198 -0.084455 -0.059701 -0.058611 -0.016353 6C 1py 0.041446 -0.172876 -0.009332 -0.122107 -0.172582 0.036358 6C 2pz 0.161172 -0.548281 -0.042408 -0.178704 -0.026419 0.099117 6C 2px 0.041795 -0.411063 0.078293 0.453219 0.500733 -0.024322 6C 2py -0.234230 1.544165 0.044103 0.854284 0.960966 -0.424376 6C 3pz -0.751986 -0.629826 -0.272173 1.133030 -1.015652 -0.777021 6C 3px -0.447017 -0.400149 0.397003 0.899899 -0.432107 -0.569326 6C 3py 1.223844 1.145094 0.225200 -1.959110 0.803824 2.127420 6C 1dz2 -0.007396 -0.174566 0.099250 -0.123451 -0.179061 0.123648 6C 1dxz -0.025825 -0.026104 -0.076517 -0.076202 -0.091126 0.056601 6C 1dyz 0.069907 0.042189 -0.071162 -0.051020 0.074046 0.071160 6C 1dx2y2 -0.052407 -0.143891 -0.069805 -0.015004 -0.109634 -0.038270 6C 1dxy 0.008824 -0.022996 0.095942 -0.005457 -0.009257 0.024634 6C 2dz2 0.077106 -0.239378 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0.062015 -0.115132 -0.026424 -0.081571 0.011447 -0.135986 32O 1dz2 -0.000867 0.005852 0.001597 0.005582 -0.001520 0.000060 32O 1dxz 0.000149 0.005282 0.000117 0.001011 0.005229 0.003330 32O 1dyz -0.006700 0.002033 0.004718 0.006024 0.000149 0.002613 32O 1dx2y2 0.000113 -0.004734 -0.000772 0.003655 -0.001413 0.002119 32O 1dxy -0.001638 -0.003885 0.001380 0.001625 0.002574 -0.002933 32O 2dz2 -0.013117 -0.063298 0.002061 -0.045188 0.024262 -0.029007 32O 2dxz 0.007464 -0.039692 -0.006606 0.008272 -0.028522 0.001001 32O 2dyz -0.025663 -0.027398 0.015142 -0.042893 0.047333 -0.009233 32O 2dx2y2 0.000573 -0.007282 -0.001313 0.026357 -0.023187 0.008517 32O 2dxy -0.005994 0.082509 0.012518 0.017666 0.028520 0.031810 32O 1f0 0.003624 0.003370 -0.001603 0.003344 -0.002050 0.003997 32O 1f+1 -0.000529 -0.002694 -0.001363 0.001034 -0.002780 0.000642 32O 1f-1 0.006336 0.005599 -0.001798 0.001596 -0.003942 0.004393 32O 1f+2 -0.003308 -0.003818 0.002899 0.000048 -0.001725 -0.005444 32O 1f-2 0.000161 0.000414 -0.001849 -0.002851 0.005758 0.000698 32O 1f+3 0.002416 -0.005187 -0.002196 0.000915 -0.003012 -0.003252 32O 1f-3 -0.001660 -0.003365 0.001410 0.001768 0.000873 -0.000178 33O 1s -0.017340 0.004968 -0.031641 0.007542 0.014037 -0.020225 33O 2s -0.067585 0.012378 -0.110353 0.026077 0.047623 -0.071973 33O 3s 0.688582 0.048983 0.871705 -0.168410 -0.309460 0.598404 33O 4s -2.274252 -0.817894 -1.880245 0.082228 0.251407 -1.393059 33O 5s 2.543577 -1.365493 1.754678 -1.590464 -1.972940 2.945924 33O 1pz 0.000548 0.081355 -0.040028 0.119840 0.150865 -0.152876 33O 1px 0.315256 0.151321 -0.036668 0.047530 0.084687 0.044077 33O 1py 0.103466 0.106484 -0.010569 -0.075438 0.016268 -0.259712 33O 2pz -0.371489 -0.655638 0.041693 -0.468339 -0.605489 0.342050 33O 2px -0.293835 0.088547 0.166533 0.031697 0.034088 -0.056722 33O 2py -0.248218 -0.340157 0.020711 0.226401 -0.045135 0.715141 33O 3pz -0.609309 -0.306187 0.025058 0.113312 0.015392 -0.143664 33O 3px -0.052807 0.552029 -0.276924 0.534398 0.722048 -0.703132 33O 3py -0.422852 0.046366 -0.020981 0.022653 0.074918 -0.615665 33O 1dz2 -0.000784 -0.000863 -0.001080 0.008158 -0.000802 0.009652 33O 1dxz -0.007982 -0.004178 0.007669 -0.002522 -0.005232 -0.009270 33O 1dyz 0.005115 0.001445 0.005918 -0.007463 -0.010253 -0.000502 33O 1dx2y2 0.012929 0.011184 -0.003493 -0.002236 0.000487 -0.003480 33O 1dxy 0.008024 0.000790 -0.001331 0.009667 0.005788 0.011598 33O 2dz2 -0.149263 -0.139505 -0.007230 -0.156887 -0.119310 -0.067056 33O 2dxz 0.094789 0.140169 -0.032369 0.017322 0.059707 -0.047022 33O 2dyz 0.031961 -0.091594 0.014199 0.106061 0.002792 0.222685 33O 2dx2y2 0.119554 0.071951 0.049820 0.011807 -0.001858 -0.019104 33O 2dxy 0.121480 0.130935 0.062704 -0.160015 -0.045474 -0.226218 33O 1f0 0.015370 0.011269 0.004190 0.035170 0.022720 0.025790 33O 1f+1 -0.000009 0.014636 -0.014868 -0.001225 0.001893 -0.000799 33O 1f-1 -0.015360 -0.016391 -0.018972 -0.000479 -0.004557 0.012982 33O 1f+2 -0.027020 -0.029199 0.001171 -0.005266 -0.011764 0.012259 33O 1f-2 -0.006289 -0.009490 -0.023031 0.025221 0.012234 0.031240 33O 1f+3 -0.017219 -0.010926 -0.016250 0.003231 -0.006634 -0.000811 33O 1f-3 -0.011415 -0.018806 -0.014098 0.004124 0.000708 0.026930 34O 1s 0.015017 0.005999 -0.038591 -0.013997 0.013802 0.003979 34O 2s 0.056207 0.015333 -0.134263 -0.047879 0.049531 0.013812 34O 3s -0.513430 0.040631 1.053604 0.321547 -0.429668 -0.066196 34O 4s 1.464674 -0.900336 -2.232561 -0.314613 1.101526 -0.162276 34O 5s -2.481997 -1.193564 2.265102 2.061693 -1.934514 -1.825289 34O 1pz -0.108028 0.142779 -0.052006 0.075564 0.216373 0.005854 34O 1px 0.209277 -0.104236 -0.004352 -0.006433 0.111824 0.045140 34O 1py 0.147914 -0.192603 0.093954 0.134023 -0.067034 -0.189422 34O 2pz 0.211466 -0.334414 0.119409 -0.252914 -0.617881 0.014046 34O 2px -0.258319 -0.416649 -0.076318 0.296805 -0.166628 -0.391807 34O 2py -0.363230 0.656541 -0.221885 -0.426474 0.136281 0.564487 34O 3pz 0.220832 0.122302 -0.188184 -0.167824 0.530551 0.203358 34O 3px 0.172686 -0.696754 0.226527 0.385707 -0.337800 -0.506999 34O 3py -0.450679 0.014304 0.305092 0.463497 -0.303470 -0.484256 34O 1dz2 0.009130 -0.009511 0.000326 0.001511 -0.000441 0.004374 34O 1dxz 0.007977 -0.004681 0.005597 0.011767 0.013046 -0.011276 34O 1dyz 0.002866 -0.000699 -0.006338 -0.005250 0.002531 0.003734 34O 1dx2y2 -0.004764 0.007767 -0.008860 0.001530 -0.000685 -0.001025 34O 1dxy -0.000795 0.004492 0.002252 0.007986 0.012299 0.001866 34O 2dz2 0.032220 0.038947 -0.043122 -0.036806 0.006820 0.036841 34O 2dxz 0.039462 -0.139790 -0.041352 -0.203084 -0.292694 0.032259 34O 2dyz 0.069989 -0.020293 -0.052973 0.024248 0.083297 -0.006406 34O 2dx2y2 -0.034289 -0.040795 0.025281 -0.077218 -0.104406 0.046406 34O 2dxy -0.145402 0.248203 -0.021018 -0.137164 -0.033905 0.144351 34O 1f0 -0.000223 -0.008323 -0.000201 -0.004574 -0.016334 0.003743 34O 1f+1 -0.009408 0.016986 0.002114 0.004294 0.000360 0.005440 34O 1f-1 -0.002570 -0.011822 0.007275 -0.009172 -0.021405 0.005795 34O 1f+2 -0.001964 0.029347 0.026003 0.018411 0.037936 0.004390 34O 1f-2 -0.001985 0.014568 0.009940 -0.013122 -0.003518 0.021611 34O 1f+3 -0.016461 0.025012 -0.002293 -0.037316 -0.022823 0.021500 34O 1f-3 -0.008605 -0.010762 0.015045 0.007490 0.004024 0.002187 35O 1s -0.017320 0.008822 0.040769 -0.000907 0.002486 -0.022286 35O 2s -0.068372 0.025463 0.142025 0.000392 0.010240 -0.074216 35O 3s 0.700270 -0.045878 -1.112659 -0.074791 -0.091516 0.464801 35O 4s -2.250286 -0.694574 2.325522 0.457715 0.198675 -0.322090 35O 5s 2.405330 -1.559427 -2.457476 -0.964009 -1.323867 3.142717 35O 1pz 0.144061 0.130164 0.083890 0.198696 0.205490 -0.006381 35O 1px -0.316527 -0.095208 -0.008985 0.135677 0.073537 0.085556 35O 1py -0.007336 0.064981 0.079784 0.010105 0.044705 -0.163748 35O 2pz -0.392294 -0.431203 -0.195926 -0.499700 -0.545437 0.070692 35O 2px 0.212403 -0.358071 0.086909 -0.126526 -0.222807 0.319592 35O 2py -0.224596 -0.464839 -0.175469 0.126035 -0.116212 0.724948 35O 3pz -0.612546 0.150769 0.366123 0.416182 0.503026 -0.504799 35O 3px -0.256603 -0.503711 -0.284831 -0.017795 -0.228911 0.974942 35O 3py -0.429236 -0.144766 0.088445 0.008763 -0.005089 -0.190213 35O 1dz2 0.001786 -0.002518 -0.009372 0.007862 -0.000677 0.006275 35O 1dxz -0.005743 -0.009019 0.001004 0.003846 -0.001803 0.010250 35O 1dyz 0.007583 -0.003383 -0.006815 0.000388 -0.004034 0.011642 35O 1dx2y2 0.014748 0.007400 0.005554 0.001736 0.002540 0.000918 35O 1dxy 0.016282 0.009593 0.001954 -0.015239 -0.011353 -0.014996 35O 2dz2 0.062438 0.058271 0.008947 -0.100737 -0.054774 -0.095831 35O 2dxz -0.172168 -0.129081 0.058397 -0.193652 -0.156554 -0.115371 35O 2dyz 0.014759 -0.044072 -0.049069 -0.051090 -0.073929 0.043937 35O 2dx2y2 0.134182 0.072844 -0.034777 -0.093317 -0.010881 -0.137841 35O 2dxy -0.090201 -0.148977 -0.058588 0.136829 0.002663 0.249801 35O 1f0 0.002795 0.003268 0.011321 -0.003869 -0.005024 0.000904 35O 1f+1 0.025354 0.020935 -0.004924 0.011341 0.010653 -0.011962 35O 1f-1 -0.001378 -0.007002 0.017503 0.005690 -0.002377 -0.001930 35O 1f+2 0.009807 0.007869 -0.021545 0.034352 0.028227 0.027371 35O 1f-2 -0.012842 -0.026826 -0.001453 -0.000190 -0.001873 0.019966 35O 1f+3 0.030446 0.031774 -0.012273 -0.017824 -0.000462 -0.043778 35O 1f-3 0.014119 0.017780 0.003893 -0.013359 0.002053 -0.015950 516 517 518 519 520 521 3.51377 3.53017 3.54545 3.54766 3.55363 3.55501 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000661 -0.000452 -0.014297 0.001542 0.000151 -0.001682 0Cu 2s -0.000380 -0.000909 -0.005308 0.000334 -0.000417 -0.001169 0Cu 3s -0.009689 -0.007659 -0.204903 0.021710 0.001418 -0.025016 0Cu 4s 0.013252 0.020281 0.241710 -0.022340 0.006683 0.034710 0Cu 5s -0.027140 -0.128981 -0.008019 -0.027481 -0.167689 -0.097219 0Cu 6s 0.010206 -0.010100 -0.272526 0.052395 0.078760 -0.140494 0Cu 1pz -0.001506 -0.005530 -0.002884 -0.011375 -0.000864 -0.003656 0Cu 1px -0.001208 0.005466 0.000812 -0.003396 0.009665 0.004538 0Cu 1py 0.001521 -0.012723 -0.000688 0.004035 -0.000606 -0.006928 0Cu 2pz 0.004964 0.021563 0.014259 0.043424 0.003802 0.012652 0Cu 2px 0.004416 -0.022075 -0.003221 0.012858 -0.038667 -0.019056 0Cu 2py -0.005480 0.049840 0.000759 -0.015199 0.002224 0.026366 0Cu 3pz 0.004025 -0.033417 -0.042762 -0.057344 -0.010514 -0.015195 0Cu 3px -0.003543 0.040673 0.010166 -0.016395 0.071605 0.041264 0Cu 3py 0.005028 -0.075313 0.009473 0.022066 -0.000846 -0.038168 0Cu 1dz2 0.016015 -0.020904 -0.013499 0.076345 -0.023489 -0.013585 0Cu 1dxz -0.004813 -0.002729 -0.011462 -0.004709 -0.020092 -0.002488 0Cu 1dyz 0.064086 0.015413 -0.000591 -0.033568 0.016106 -0.016827 0Cu 1dx2y2 0.007761 0.004149 0.049848 0.026169 0.015758 0.031932 0Cu 1dxy 0.005183 -0.025687 0.019166 -0.014282 -0.010015 -0.077721 0Cu 2dz2 -0.009977 0.031749 0.014090 -0.108159 0.034434 0.014242 0Cu 2dxz 0.002718 0.000500 0.017010 0.000932 0.029896 0.001018 0Cu 2dyz -0.060940 -0.020825 0.001744 0.045536 -0.020230 0.004770 0Cu 2dx2y2 -0.010125 -0.003690 -0.064784 -0.043042 -0.020790 -0.049551 0Cu 2dxy 0.007430 0.032666 -0.028200 0.022054 0.014712 0.100879 0Cu 3dz2 0.020255 -0.031785 0.031526 0.000469 -0.034679 0.039312 0Cu 3dxz 0.015900 0.026309 -0.015260 0.047598 -0.039432 -0.006599 0Cu 3dyz 0.094530 -0.018473 0.007514 -0.007769 -0.019975 0.098201 0Cu 3dx2y2 0.038821 -0.016722 -0.010948 0.058552 0.032629 0.020959 0Cu 3dxy 0.010344 0.031935 -0.000934 -0.015580 0.007531 0.052960 0Cu 4pz -0.228607 -0.025119 -0.166368 -0.189936 0.075418 0.308975 0Cu 4px -0.060423 0.005362 -0.264099 -0.050253 -0.170079 -0.045723 0Cu 4py 0.004336 -0.269236 0.182742 -0.118753 -0.099077 0.166893 0Cu 4dz2 -0.257641 -0.003319 -0.025554 -0.173655 0.059447 0.159952 0Cu 4dxz 0.116632 0.012535 0.113354 0.085581 0.043992 -0.038577 0Cu 4dyz -0.824818 -0.072488 0.161603 0.114543 -0.011382 -0.085038 0Cu 4dx2y2 -0.008310 0.033455 0.024640 -0.018267 -0.050739 -0.254300 0Cu 4dxy -0.268656 0.254682 -0.079596 0.024299 0.002210 0.080472 0Cu 1f0 0.001284 0.002853 -0.001726 -0.001999 -0.000479 0.000499 0Cu 1f+1 -0.003247 0.000879 0.003649 0.002103 0.000735 0.001819 0Cu 1f-1 0.004925 0.005531 0.001389 0.004242 0.000475 -0.001211 0Cu 1f+2 -0.001702 0.000303 0.000405 -0.006025 0.002741 0.000511 0Cu 1f-2 -0.005758 0.005021 0.000926 -0.000521 0.001809 0.001714 0Cu 1f+3 0.003454 -0.001939 0.003663 0.002064 0.000624 0.001758 0Cu 1f-3 0.003477 0.002552 0.003356 -0.000330 0.003076 -0.005474 1Cu 1s -0.000907 -0.002405 0.014033 -0.003446 -0.001712 0.001473 1Cu 2s -0.000497 -0.001578 0.005099 -0.001611 -0.001464 0.000861 1Cu 3s -0.013267 -0.035568 0.200934 -0.049935 -0.025867 0.021649 1Cu 4s 0.017205 0.052122 -0.235761 0.062672 0.042610 -0.027298 1Cu 5s -0.023820 -0.125874 -0.000913 -0.042940 -0.216551 0.036527 1Cu 6s 0.002141 -0.056268 0.265250 -0.065575 -0.002845 0.150308 1Cu 1pz 0.002446 0.006785 0.002497 0.011742 0.002254 -0.000911 1Cu 1px 0.001809 -0.005053 0.001484 0.002246 -0.011556 0.001725 1Cu 1py -0.002407 0.012588 0.000937 -0.002412 0.002475 -0.006061 1Cu 2pz -0.008582 -0.027366 -0.006497 -0.045784 -0.009355 0.001946 1Cu 2px -0.006937 0.020105 -0.005695 -0.008405 0.046483 -0.007653 1Cu 2py 0.010231 -0.047939 -0.005309 0.010640 -0.009074 0.023170 1Cu 3pz 0.003034 0.050242 -0.013391 0.069262 0.022110 0.001670 1Cu 3px 0.009006 -0.035668 0.012209 0.007637 -0.088165 0.018605 1Cu 3py -0.021163 0.064141 0.016093 -0.024306 0.009127 -0.035189 1Cu 1dz2 0.016521 -0.026377 0.032780 0.066704 -0.029926 0.016410 1Cu 1dxz 0.002738 -0.003017 0.004749 -0.002721 -0.023714 -0.009405 1Cu 1dyz 0.063904 0.010064 -0.003828 -0.026740 0.010128 0.017806 1Cu 1dx2y2 0.010741 0.009848 -0.037597 0.050410 0.026127 -0.021253 1Cu 1dxy 0.015836 -0.018707 -0.034057 -0.016477 -0.035996 0.065985 1Cu 2dz2 -0.010931 0.037041 -0.040721 -0.096439 0.041415 -0.017889 1Cu 2dxz -0.008571 0.001833 -0.010079 -0.001499 0.035471 0.015269 1Cu 2dyz -0.060544 -0.015353 0.004510 0.036235 -0.017537 -0.006088 1Cu 2dx2y2 -0.013579 -0.009991 0.046353 -0.074685 -0.036388 0.034132 1Cu 2dxy -0.010456 0.019229 0.048488 0.022233 0.048591 -0.084678 1Cu 3dz2 0.029462 -0.013525 -0.035750 0.021367 -0.021275 -0.048385 1Cu 3dxz 0.019804 0.017040 0.034035 0.035081 -0.049278 -0.000031 1Cu 3dyz 0.101817 -0.004330 -0.009536 0.001651 0.006014 -0.101681 1Cu 3dx2y2 0.033941 -0.026979 0.024807 0.047612 0.036588 -0.004313 1Cu 3dxy 0.032087 0.051849 0.005265 -0.001197 0.022217 -0.047863 1Cu 4pz 0.150738 0.002129 -0.082267 0.169064 -0.152699 0.309905 1Cu 4px 0.052672 0.037087 -0.224458 0.158168 0.216866 0.027371 1Cu 4py -0.074072 0.146117 0.229213 -0.094449 0.026318 0.202510 1Cu 4dz2 -0.223906 0.008542 -0.025059 -0.114060 0.075464 -0.163467 1Cu 4dxz 0.102739 0.055005 -0.050986 0.095681 0.049460 0.078037 1Cu 4dyz -0.773591 -0.008829 -0.138846 0.211752 -0.027574 0.082275 1Cu 4dx2y2 -0.012961 0.025458 -0.040195 -0.045213 -0.091144 0.230064 1Cu 4dxy -0.344357 0.170821 0.105342 -0.047812 0.028941 -0.072978 1Cu 1f0 -0.001225 -0.002377 -0.001759 0.002003 0.000515 0.000731 1Cu 1f+1 0.003276 -0.001232 0.002473 -0.003559 -0.001381 0.001026 1Cu 1f-1 -0.004429 -0.004992 -0.001619 -0.003925 0.000040 -0.002470 1Cu 1f+2 0.001867 -0.000285 0.002801 0.005565 -0.002872 0.000729 1Cu 1f-2 0.005539 -0.005459 0.000216 0.001108 -0.002401 0.000976 1Cu 1f+3 -0.002928 0.001724 0.002988 -0.003678 -0.001301 0.000999 1Cu 1f-3 -0.003889 -0.002735 0.002798 0.000337 -0.001202 -0.006320 2C 1s -0.005523 -0.007417 -0.001940 0.004459 0.005961 -0.003863 2C 2s -0.015913 -0.018622 -0.007159 0.012240 0.018133 -0.009056 2C 3s 0.056511 -0.139090 0.096423 0.035280 -0.118663 -0.123167 2C 4s 0.640629 1.162534 -0.128975 -0.565262 0.115316 0.587420 2C 5s 3.679085 -0.661025 1.223772 -0.334107 -0.417857 -1.452192 2C 1pz 0.089840 0.005539 0.041679 -0.018271 -0.068327 -0.021946 2C 1px 0.045750 -0.000045 0.001593 -0.053177 -0.051372 -0.036047 2C 1py -0.072841 -0.026584 -0.032322 0.053022 0.074287 -0.003069 2C 2pz -0.310682 0.068295 -0.130699 -0.068216 0.397130 0.056870 2C 2px -0.164453 0.174837 0.174277 0.126652 0.069909 0.226538 2C 2py 0.396742 0.152191 -0.099814 0.011790 0.227640 -0.116981 2C 3pz 0.882771 0.026754 0.250895 -0.117123 -0.180308 -0.223837 2C 3px 0.120299 -0.045592 -0.020509 -0.054494 -0.027486 0.000690 2C 3py 0.576858 -0.076100 0.339678 -0.193074 -0.133881 -0.199500 2C 1dz2 -0.150533 -0.040503 -0.031090 0.125824 0.235691 -0.011563 2C 1dxz -0.139028 -0.081219 -0.164150 0.092534 0.221100 -0.053141 2C 1dyz 0.135866 0.009487 0.044504 -0.047939 -0.123101 -0.034411 2C 1dx2y2 0.000676 0.035335 0.072837 -0.063070 -0.052450 -0.018672 2C 1dxy 0.051087 -0.047638 -0.013359 -0.079446 -0.076411 -0.029354 2C 2dz2 -0.015556 -0.040833 -0.005582 -0.123465 -0.113696 -0.036908 2C 2dxz 0.268008 0.124941 0.326050 0.004240 -0.220860 0.100275 2C 2dyz -0.308795 -0.007327 -0.151582 0.024954 0.262214 0.019714 2C 2dx2y2 -0.358119 -0.051517 -0.161242 0.100783 0.140054 0.135358 2C 2dxy -0.257995 0.128952 0.108817 0.235312 0.177329 0.199317 2C 1f0 -0.006602 -0.106453 -0.116188 -0.102476 0.033459 -0.100721 2C 1f+1 -0.020594 0.004668 0.040935 0.099446 0.138679 -0.020950 2C 1f-1 0.031176 0.118047 0.157974 -0.015598 -0.133172 0.083528 2C 1f+2 0.084128 0.160008 0.299721 0.182050 -0.033392 0.123600 2C 1f-2 0.042328 0.059583 0.027225 -0.013500 -0.052086 0.063151 2C 1f+3 0.019579 0.080905 0.237949 0.180928 -0.033189 0.081151 2C 1f-3 0.042713 0.183600 0.198692 0.238694 0.117218 0.109775 3C 1s 0.005623 -0.005559 0.001540 0.000160 0.007160 -0.005963 3C 2s 0.016733 -0.014151 0.003549 0.001820 0.021424 -0.017785 3C 3s -0.074404 -0.121834 0.110787 -0.099705 -0.100852 -0.024634 3C 4s -0.578694 0.903886 -0.381831 0.415084 -0.125990 0.669852 3C 5s -3.798328 -0.542610 1.118394 -0.425504 -0.686505 1.091548 3C 1pz 0.074649 -0.020674 0.001588 -0.003148 0.099875 -0.108684 3C 1px 0.023014 0.013936 -0.010549 -0.001988 0.061452 -0.040076 3C 1py 0.102034 0.017564 -0.055939 0.020764 0.103931 -0.037209 3C 2pz -0.321652 0.043049 0.168412 0.042331 0.116217 -0.013845 3C 2px -0.049425 -0.105486 0.214153 0.220073 0.052609 -0.133956 3C 2py -0.328052 -0.172524 0.283786 -0.161901 -0.370777 -0.157555 3C 3pz -0.572131 -0.052954 0.048300 -0.021901 -0.201695 0.398791 3C 3px -0.417000 0.055154 0.033739 -0.079131 -0.103863 0.195528 3C 3py 0.859239 -0.002303 -0.206428 0.076282 0.257302 -0.323277 3C 1dz2 -0.040644 0.006153 0.033099 0.023412 -0.075966 0.016001 3C 1dxz -0.011098 0.006936 -0.011680 -0.053326 0.060349 -0.069921 3C 1dyz 0.153115 0.025030 -0.081831 0.005666 0.214066 -0.123980 3C 1dx2y2 -0.227027 0.089286 -0.068316 -0.075741 -0.373529 0.372636 3C 1dxy -0.006298 -0.002336 0.032597 0.013422 -0.068037 0.032871 3C 2dz2 -0.308703 0.026214 0.060750 -0.071097 -0.067191 0.091964 3C 2dxz -0.188240 -0.122841 0.205361 0.084032 -0.239368 0.105464 3C 2dyz -0.387640 -0.071216 0.184111 -0.062079 -0.368984 0.101976 3C 2dx2y2 0.337358 -0.148922 0.126147 0.141688 0.279292 -0.480865 3C 2dxy -0.060348 0.066407 -0.090784 -0.094199 0.045906 0.008281 3C 1f0 -0.001597 0.112436 -0.097670 -0.082310 0.290489 -0.150654 3C 1f+1 0.044083 -0.073594 0.110784 0.099484 0.049885 -0.146102 3C 1f-1 -0.054010 0.028575 -0.051379 -0.048513 0.028782 0.030507 3C 1f+2 0.089506 -0.248183 0.225913 0.131033 -0.026699 -0.180009 3C 1f-2 0.005470 -0.111092 0.139592 0.120968 -0.089257 -0.048298 3C 1f+3 0.051268 -0.155241 0.187251 0.157906 -0.109957 -0.059002 3C 1f-3 -0.028753 0.017228 -0.009599 -0.003099 -0.168618 0.087013 4C 1s 0.000648 -0.002700 0.000982 0.001373 -0.000117 -0.002198 4C 2s 0.003703 -0.008003 0.004733 0.003166 -0.002729 -0.008487 4C 3s -0.484238 0.199922 -0.166559 -0.062386 0.042464 0.378386 4C 4s 2.233806 -0.652878 0.532301 0.386806 0.061259 -1.775739 4C 5s 1.978033 0.068741 -0.515972 0.208608 0.466549 -0.150603 4C 1pz -0.064459 -0.024721 0.102796 0.060880 -0.044350 0.014671 4C 1px -0.083620 -0.162426 -0.182379 -0.111713 0.007284 -0.098130 4C 1py 0.035452 -0.015043 0.003109 -0.074355 -0.083313 -0.016094 4C 2pz 0.418599 0.199734 -0.572848 -0.426000 0.398511 -0.297495 4C 2px 0.518159 1.106641 1.182390 0.746628 0.004521 0.732820 4C 2py 0.002599 0.101063 0.193957 0.363386 0.408910 -0.020755 4C 3pz 4.671850 -0.409542 1.125338 -0.553497 -0.397841 -1.464168 4C 3px 0.921017 0.105246 0.543788 0.080754 -0.024247 -0.343166 4C 3py 3.301392 0.069166 0.472444 -0.258221 -0.391668 -0.741975 4C 1dz2 0.153617 0.051238 -0.028537 -0.066274 -0.045798 -0.026699 4C 1dxz 0.155712 0.038613 0.046089 -0.055810 -0.078344 -0.027075 4C 1dyz -0.130780 0.005732 -0.014726 0.032382 0.086377 0.032350 4C 1dx2y2 -0.062810 0.016033 -0.109770 0.028680 0.087976 -0.043614 4C 1dxy -0.082996 0.016222 -0.030116 0.047867 0.081991 -0.013044 4C 2dz2 -0.623512 -0.336775 -0.495466 -0.365136 -0.061355 -0.055776 4C 2dxz -0.445141 0.591813 0.686991 0.701623 0.015758 0.855828 4C 2dyz 0.133563 -0.185344 -0.037959 0.107226 -0.132942 -0.122288 4C 2dx2y2 0.839708 0.071381 0.404827 -0.107471 -0.093070 -0.224933 4C 2dxy 0.538809 0.372329 0.700465 0.360758 -0.078975 0.257558 4C 1f0 0.112590 0.031370 -0.022420 -0.096100 -0.112395 -0.005928 4C 1f+1 -0.012339 -0.044758 0.120641 0.114290 -0.061920 0.011689 4C 1f-1 -0.042181 -0.022268 -0.165639 -0.140761 -0.019009 -0.032069 4C 1f+2 0.191080 -0.049271 -0.193839 -0.211192 -0.046641 -0.133034 4C 1f-2 0.190250 0.389981 0.215019 0.022895 -0.075760 0.251360 4C 1f+3 -0.209220 -0.326123 -0.104438 0.063705 0.111933 -0.174090 4C 1f-3 -0.043712 0.011587 -0.287400 -0.298284 -0.076473 0.006444 5C 1s -0.000799 -0.002025 0.001331 -0.001179 0.000098 0.000300 5C 2s -0.004559 -0.006230 0.005497 -0.004793 -0.002622 0.002455 5C 3s 0.488197 0.229999 -0.395024 0.128572 0.041326 0.164551 5C 4s -2.157983 -0.988666 2.117568 -0.532438 0.127428 -1.467772 5C 5s -1.829011 0.022486 0.534774 0.248990 0.707339 -1.471151 5C 1pz -0.032468 -0.037678 0.045353 0.023228 -0.129076 0.073923 5C 1px -0.073205 0.147774 -0.154828 -0.114841 0.041300 0.086045 5C 1py -0.080101 0.060997 0.004104 0.022447 0.042234 -0.039685 5C 2pz -0.038663 0.254518 -0.244798 -0.214504 0.597588 -0.140172 5C 2px 0.335172 -0.988760 1.093620 0.758589 -0.265766 -0.560771 5C 2py 0.529106 -0.450199 -0.075195 -0.130212 -0.311637 0.085065 5C 3pz -2.910502 0.036703 0.773248 -0.192097 -0.460866 0.233822 5C 3px -1.757462 -0.281901 0.744620 0.043126 -0.438136 0.297395 5C 3py 4.765560 0.275932 -1.181202 0.332787 0.581871 -0.798282 5C 1dz2 -0.016160 0.035641 -0.108433 -0.046101 -0.003013 0.066641 5C 1dxz -0.055195 0.012283 -0.050020 -0.017456 -0.056145 0.101028 5C 1dyz -0.162611 -0.028469 0.057020 -0.009990 -0.157730 0.089305 5C 1dx2y2 0.209451 -0.026790 -0.032596 -0.006232 0.147329 -0.114409 5C 1dxy 0.027049 -0.006896 -0.002225 -0.006092 0.030688 -0.057662 5C 2dz2 0.365274 0.168934 -0.268520 -0.108124 0.232592 -0.008012 5C 2dxz 0.622525 -0.270729 0.169579 0.226575 -0.074456 -0.333570 5C 2dyz 0.432936 -0.115526 0.056728 0.299079 -0.035999 -0.018506 5C 2dx2y2 -0.796493 -0.527855 0.897524 0.241406 -0.355689 -0.172306 5C 2dxy -0.503678 0.671272 -0.519138 -0.424004 0.356105 0.443152 5C 1f0 0.030566 -0.103761 0.118329 0.133613 -0.120980 -0.011463 5C 1f+1 -0.093755 0.298423 -0.218759 -0.046797 -0.066544 0.192175 5C 1f-1 -0.223079 -0.007195 0.173261 0.113336 -0.303343 0.105142 5C 1f+2 0.075265 -0.157747 0.035259 -0.104125 0.106999 -0.085624 5C 1f-2 -0.215549 0.239467 -0.193660 -0.152130 0.099371 0.113688 5C 1f+3 0.005970 0.092154 -0.117562 -0.054002 -0.054058 0.108920 5C 1f-3 -0.006775 -0.013917 0.097700 0.124630 -0.045471 -0.060309 6C 1s 0.000013 -0.001309 -0.001474 -0.000371 0.000267 -0.000368 6C 2s -0.001506 -0.003081 -0.006087 -0.000624 -0.001207 -0.003446 6C 3s 0.350188 0.031167 0.397792 -0.110093 0.031549 -0.147708 6C 4s -1.545498 0.015142 -2.108867 0.595736 0.000463 1.474905 6C 5s -1.806688 0.153973 -0.487641 0.184500 0.310913 1.630070 6C 1pz 0.026002 0.022704 0.042363 -0.061714 0.096049 0.103275 6C 1px 0.068580 -0.137918 -0.135858 0.155115 -0.058775 0.087450 6C 1py 0.086874 -0.069448 -0.003134 -0.013683 -0.031836 -0.052018 6C 2pz 0.052333 -0.209733 -0.219398 0.326782 -0.524064 -0.277697 6C 2px -0.330140 0.904400 0.949981 -1.103528 0.372052 -0.576116 6C 2py -0.602929 0.499857 -0.020822 0.161829 0.321597 0.190470 6C 3pz 2.781675 -0.417025 0.773068 -0.415952 0.207405 0.351084 6C 3px 1.651299 -0.003793 0.706790 -0.555178 0.200603 0.372830 6C 3py -4.353935 0.410849 -1.161161 0.836466 -0.127775 -0.924235 6C 1dz2 0.003835 0.020656 0.096082 -0.064948 0.003789 -0.073683 6C 1dxz -0.040626 0.009756 0.043022 -0.012398 -0.027412 -0.115148 6C 1dyz -0.147327 0.005228 -0.058888 0.037103 -0.112238 -0.130635 6C 1dx2y2 0.202974 -0.051616 0.029353 -0.052387 0.098553 0.150879 6C 1dxy 0.031533 -0.011113 0.001816 -0.015230 0.009225 0.063752 6C 2dz2 0.266543 0.058821 0.239116 -0.311191 0.203166 0.048352 6C 2dxz 0.551427 -0.368096 -0.142445 0.162098 -0.196654 0.330602 6C 2dyz 0.375183 -0.203772 -0.012820 0.288754 -0.069141 0.045925 6C 2dx2y2 -0.688044 -0.288387 -0.832180 0.714030 -0.298524 0.127165 6C 2dxy -0.498808 0.697024 0.473850 -0.535193 0.481739 -0.388060 6C 1f0 -0.017445 0.098270 0.097092 -0.169185 0.116998 0.009913 6C 1f+1 0.120443 -0.276372 -0.210194 0.116454 0.013598 0.212603 6C 1f-1 0.228540 -0.043005 0.152750 -0.208526 0.237001 0.170101 6C 1f+2 -0.107174 0.158956 0.057266 0.090770 -0.073516 -0.105887 6C 1f-2 0.210391 -0.249717 -0.174511 0.201781 -0.133483 0.102368 6C 1f+3 0.006577 -0.072317 -0.099139 0.090928 0.025403 0.128997 6C 1f-3 0.021460 0.000717 0.076815 -0.151579 0.055137 -0.061502 7C 1s 0.000593 -0.002564 -0.000705 0.000928 -0.000870 0.002100 7C 2s 0.003259 -0.007384 -0.004129 0.002215 -0.005268 0.007376 7C 3s -0.396253 0.210118 0.158571 0.027882 0.111927 -0.358815 7C 4s 1.659463 -0.833857 -0.492951 -0.234368 -0.206524 1.772330 7C 5s 1.751935 -0.148702 0.536392 -0.261577 0.490018 0.306925 7C 1pz 0.029613 -0.013423 0.065725 -0.100498 0.038544 0.012227 7C 1px 0.079269 0.182250 -0.086953 0.157273 0.030110 -0.052920 7C 1py -0.033753 0.014571 0.032470 0.056886 0.090442 0.022064 7C 2pz -0.226940 0.041918 -0.322909 0.694110 -0.298815 -0.312965 7C 2px -0.481426 -1.263995 0.543369 -1.040871 -0.263559 0.437385 7C 2py -0.025968 -0.145343 0.018989 -0.321821 -0.420281 -0.215876 7C 3pz -4.435869 0.302966 1.239984 0.456652 0.669438 -1.286492 7C 3px -0.886179 -0.159861 0.415129 -0.179937 0.046390 -0.388580 7C 3py -3.016766 0.062781 0.510617 0.380787 0.548902 -0.606483 7C 1dz2 0.113525 0.012062 0.007931 -0.098596 -0.069266 0.001263 7C 1dxz 0.144006 0.028536 -0.054666 -0.040118 -0.090354 0.000803 7C 1dyz -0.108902 0.021234 0.022162 0.043342 0.101700 -0.001137 7C 1dx2y2 -0.097445 -0.041298 0.105113 -0.060699 0.062198 0.063606 7C 1dxy -0.092021 -0.000112 0.046230 0.019137 0.081423 0.043636 7C 2dz2 -0.528322 -0.336459 0.220645 -0.350535 -0.085379 -0.082382 7C 2dxz -0.355727 0.770619 -0.188513 0.975683 0.300027 -0.612027 7C 2dyz 0.112969 -0.212171 0.050629 0.019793 -0.171820 0.076765 7C 2dx2y2 0.765218 0.123081 -0.383957 -0.008240 -0.094162 0.214480 7C 2dxy 0.490432 0.480219 -0.381902 0.498036 0.052674 -0.126870 7C 1f0 -0.085999 -0.013332 0.012430 0.095653 0.125489 0.047079 7C 1f+1 -0.024996 0.010739 0.064223 -0.147106 0.064771 0.005174 7C 1f-1 0.051086 0.054444 -0.076792 0.161509 0.037948 0.013124 7C 1f+2 -0.133296 0.128619 -0.076136 0.283014 0.093811 -0.068190 7C 1f-2 -0.135825 -0.381198 0.113440 -0.103543 -0.013773 0.212016 7C 1f+3 0.164211 0.301858 -0.069251 -0.006447 -0.070161 -0.186604 7C 1f-3 0.081705 0.058957 -0.130432 0.320614 0.085665 0.094100 8C 1s 0.005443 -0.006437 -0.001373 -0.000778 0.004837 0.007760 8C 2s 0.015531 -0.017206 -0.002872 -0.001857 0.014400 0.023249 8C 3s -0.003046 -0.046742 -0.126456 -0.018194 -0.089775 -0.011217 8C 4s -0.824863 0.744543 0.455391 0.312961 0.071894 -0.642046 8C 5s -3.438757 0.057249 -1.116593 0.723497 -0.139484 -1.237925 8C 1pz -0.075536 0.027897 0.003813 0.023993 -0.061174 -0.134235 8C 1px -0.020157 -0.014608 -0.013839 0.018584 -0.045249 -0.051064 8C 1py -0.075243 0.021554 -0.058861 0.027282 -0.079417 -0.065012 8C 2pz 0.380761 -0.066495 0.152514 -0.104468 -0.148167 -0.056765 8C 2px 0.075408 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0.057091 -0.002976 0.044131 34O 3s 0.087436 0.150288 0.504298 -0.303534 -0.013348 -0.234242 34O 4s -0.204317 0.296782 -0.259669 -0.171160 0.336314 0.097185 34O 5s 2.454941 0.417866 2.694391 -1.722611 0.282926 -0.986590 34O 1pz -0.144129 0.099589 -0.018707 0.031068 -0.033028 -0.078872 34O 1px -0.156062 0.133404 0.072568 -0.079904 0.002552 -0.124088 34O 1py 0.112973 -0.065072 0.028915 0.068440 -0.063139 0.064383 34O 2pz 0.400924 -0.313843 -0.005401 -0.072928 0.082249 0.258759 34O 2px 0.397833 0.158672 0.508478 -0.457792 0.205756 -0.142991 34O 2py -0.316338 0.061040 -0.219684 -0.051880 0.136196 -0.072263 34O 3pz -0.485450 0.089640 -0.341198 0.251157 -0.161014 0.033373 34O 3px 0.504753 0.212039 0.755128 -0.528318 -0.012234 -0.585351 34O 3py 0.339453 -0.015445 0.316283 -0.084648 0.102647 0.151866 34O 1dz2 -0.001148 0.007228 0.006889 -0.008722 0.000655 -0.009493 34O 1dxz -0.005449 0.006591 0.006855 0.002387 -0.002502 -0.005482 34O 1dyz 0.004431 -0.002525 -0.009261 0.003001 -0.000893 0.006870 34O 1dx2y2 0.010512 -0.012414 -0.015480 0.016012 -0.001441 0.014097 34O 1dxy -0.009349 0.010526 0.000091 -0.001350 -0.004000 -0.006744 34O 2dz2 0.010434 -0.033857 -0.068402 0.039993 0.002791 0.069318 34O 2dxz 0.165428 -0.160337 -0.051611 -0.023652 0.032928 0.151789 34O 2dyz -0.027161 0.013477 -0.034014 0.047239 -0.044677 -0.017096 34O 2dx2y2 0.010607 0.030266 0.098691 -0.110597 0.034010 -0.094269 34O 2dxy -0.015491 -0.000121 -0.036868 -0.074699 0.116829 0.092027 34O 1f0 0.004193 0.004051 0.011602 -0.014415 0.005374 -0.007717 34O 1f+1 0.002965 -0.012396 -0.016089 0.020305 -0.002042 0.016842 34O 1f-1 0.018598 -0.008473 0.007442 -0.015309 0.020242 0.017021 34O 1f+2 -0.021054 0.020480 -0.000040 -0.004833 0.003909 -0.001791 34O 1f-2 -0.009324 0.008447 0.006417 -0.022078 0.012258 -0.001037 34O 1f+3 0.008951 -0.031095 -0.031967 0.021909 -0.001894 0.027968 34O 1f-3 0.007878 0.016994 0.020793 -0.028399 0.022078 0.006305 35O 1s 0.010357 0.009133 -0.005377 0.012923 0.006990 0.016419 35O 2s 0.036123 0.028584 -0.017867 0.040536 0.020713 0.056761 35O 3s -0.225893 -0.113913 0.082045 -0.186204 -0.089409 -0.444327 35O 4s 0.048177 -0.416786 0.233019 -0.345107 -0.089743 0.965141 35O 5s -3.128556 -0.533674 0.990097 -0.541882 0.039544 -1.751739 35O 1pz 0.089264 -0.137542 -0.046241 -0.087518 -0.092751 0.168085 35O 1px 0.029094 -0.095922 0.010647 -0.071854 -0.061365 0.033252 35O 1py 0.139614 0.005656 -0.004307 -0.158751 -0.111230 0.000965 35O 2pz -0.293195 0.321008 0.150755 0.174611 0.219535 -0.460762 35O 2px -0.404349 -0.197490 0.255474 -0.350774 -0.075597 -0.107804 35O 2py -0.543335 -0.266618 0.147059 0.197299 0.192463 0.016034 35O 3pz 0.558477 -0.046260 -0.260257 0.039392 -0.291474 0.415865 35O 3px -0.813481 -0.281366 0.173662 -0.165393 -0.172773 -0.311981 35O 3py 0.097476 0.006110 0.032384 -0.237113 -0.257823 -0.095904 35O 1dz2 0.002467 -0.009242 0.006202 -0.011640 -0.006510 -0.003206 35O 1dxz -0.005336 -0.000597 0.003206 0.007744 0.003601 0.003787 35O 1dyz -0.001985 -0.002081 0.003195 0.002111 0.004418 -0.001239 35O 1dx2y2 -0.003054 0.000879 -0.003324 0.015859 0.011507 0.005577 35O 1dxy 0.003997 0.013398 0.002135 0.005067 0.008016 -0.005509 35O 2dz2 0.002480 0.045614 0.022442 0.008450 0.063405 -0.002595 35O 2dxz 0.022907 0.196704 -0.014821 0.073693 0.017561 -0.148852 35O 2dyz -0.033277 0.026902 0.021313 0.031872 0.043927 -0.046688 35O 2dx2y2 0.087707 0.035392 -0.000201 -0.172953 -0.112447 -0.077478 35O 2dxy -0.104622 -0.098895 0.026283 0.061004 0.026281 0.005252 35O 1f0 0.008701 0.012859 -0.010378 0.021532 0.003958 -0.003236 35O 1f+1 0.018101 0.010357 -0.014915 0.023095 -0.003037 0.005608 35O 1f-1 0.010171 0.021686 -0.015833 0.036240 0.004141 -0.001955 35O 1f+2 -0.013076 -0.045383 0.012842 -0.012556 0.002219 0.027504 35O 1f-2 -0.020364 -0.001024 0.003446 0.010811 0.013395 0.000362 35O 1f+3 0.016667 0.006104 0.003863 -0.019510 -0.007351 0.000699 35O 1f-3 0.007399 0.018510 -0.011052 0.023425 0.018346 0.002121 522 523 524 525 526 527 3.55803 3.56400 3.57527 3.59516 3.59776 3.61598 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.005288 0.001103 0.003673 0.002574 -0.002284 -0.000129 0Cu 2s 0.002458 0.000670 0.002976 0.001062 -0.001077 -0.000132 0Cu 3s 0.076616 0.016228 0.055251 0.037067 -0.033141 -0.001998 0Cu 4s -0.096003 -0.023109 -0.088368 -0.045744 0.039428 0.002847 0Cu 5s 0.069641 0.046258 0.353244 0.019075 -0.032507 0.023240 0Cu 6s 0.171962 0.031691 -0.004138 -0.025630 -0.097719 -0.023227 0Cu 1pz 0.005664 0.003623 0.002571 0.006704 -0.004096 -0.003148 0Cu 1px -0.000005 -0.000886 -0.011698 0.002008 0.000349 -0.001193 0Cu 1py -0.001115 0.000845 -0.006581 -0.005021 -0.006940 0.001640 0Cu 2pz -0.023506 -0.015368 -0.010761 -0.023342 0.012862 0.012501 0Cu 2px 0.000639 0.003871 0.047510 -0.005907 -0.002248 0.004699 0Cu 2py 0.003477 -0.005735 0.025771 0.016521 0.024299 -0.006591 0Cu 3pz 0.047191 0.034636 0.023485 0.025219 -0.002512 -0.020395 0Cu 3px -0.006297 -0.008677 -0.094217 -0.001481 0.011708 -0.007075 0Cu 3py -0.005367 0.023812 -0.038740 -0.008514 -0.026371 0.011067 0Cu 1dz2 -0.003261 -0.037309 0.002581 -0.021085 0.057647 -0.051287 0Cu 1dxz 0.046206 -0.007564 0.022343 0.054163 -0.123922 0.012520 0Cu 1dyz 0.017153 -0.079044 0.009202 0.065063 0.018720 -0.030941 0Cu 1dx2y2 0.004590 -0.022997 -0.021766 0.064883 -0.007941 -0.006719 0Cu 1dxy 0.025360 -0.026330 0.002368 -0.107975 -0.064012 -0.047219 0Cu 2dz2 0.006990 0.042223 -0.000850 0.028967 -0.078008 0.071715 0Cu 2dxz -0.067815 0.011535 -0.033289 -0.073236 0.177964 -0.016893 0Cu 2dyz -0.019260 0.083421 -0.010588 -0.089140 -0.016165 0.026334 0Cu 2dx2y2 -0.005816 0.031239 0.030750 -0.092281 0.015644 0.008259 0Cu 2dxy -0.037335 0.020951 -0.006321 0.156826 0.091884 0.064355 0Cu 3dz2 0.009372 0.033025 0.002050 0.012190 -0.009297 -0.167010 0Cu 3dxz 0.009104 0.002697 0.039096 -0.013594 -0.028894 0.027794 0Cu 3dyz 0.006255 0.095555 -0.004071 0.004624 -0.063116 -0.316351 0Cu 3dx2y2 -0.000038 -0.007074 -0.039425 0.008822 -0.036433 -0.044602 0Cu 3dxy 0.001408 0.059296 0.014438 -0.039876 -0.016347 -0.161500 0Cu 4pz -0.062104 -0.038042 -0.057643 -0.474185 0.310817 -0.070668 0Cu 4px 0.016229 -0.010700 0.250708 -0.172972 -0.025541 -0.041827 0Cu 4py 0.271483 0.153819 -0.133693 0.309429 0.441152 0.043312 0Cu 4dz2 0.179886 -0.037208 0.051361 -0.073268 0.063364 0.360249 0Cu 4dxz -0.229327 -0.002281 -0.008394 0.227504 0.049072 -0.018447 0Cu 4dyz 0.109747 -0.133337 0.025590 0.142127 -0.041272 1.079035 0Cu 4dx2y2 -0.029985 -0.001315 -0.067583 0.024516 -0.132739 0.119369 0Cu 4dxy -0.133637 -0.299848 0.063023 -0.079017 -0.310613 0.406350 0Cu 1f0 0.002219 -0.002059 0.003751 0.004527 -0.002535 0.000218 0Cu 1f+1 0.001971 0.002814 -0.001644 0.005780 -0.005490 -0.000211 0Cu 1f-1 -0.001320 -0.003345 0.002782 0.002717 0.000236 0.002342 0Cu 1f+2 -0.001612 -0.003145 -0.000851 -0.003533 0.003190 -0.000967 0Cu 1f-2 -0.003485 0.005495 0.001660 -0.003781 -0.004339 -0.004233 0Cu 1f+3 0.000127 -0.000487 -0.004152 0.003957 0.003407 0.000682 0Cu 1f-3 0.000088 -0.003634 -0.000078 -0.003209 -0.006322 0.001603 1Cu 1s -0.005875 -0.000357 0.002084 -0.002446 0.002139 -0.000351 1Cu 2s -0.002924 -0.000176 0.002304 -0.000922 0.000984 -0.000136 1Cu 3s -0.085432 -0.005192 0.032339 -0.035084 0.030996 -0.005046 1Cu 4s 0.109878 0.006937 -0.060643 0.042001 -0.036487 0.005669 1Cu 5s -0.113665 -0.002362 0.343636 0.008264 0.029091 0.027622 1Cu 6s -0.174895 -0.033246 -0.051827 0.019966 0.095969 -0.025333 1Cu 1pz 0.006079 0.003496 -0.002833 0.007567 -0.003697 0.003077 1Cu 1px -0.001159 0.000103 0.011499 0.002917 0.000450 0.001566 1Cu 1py -0.003246 0.002061 0.006699 -0.004015 -0.007181 -0.001769 1Cu 2pz -0.025057 -0.014804 0.011147 -0.026736 0.011319 -0.012109 1Cu 2px 0.005458 -0.000204 -0.046943 -0.009592 -0.002629 -0.006190 1Cu 2py 0.011723 -0.010428 -0.025451 0.012715 0.025268 0.007071 1Cu 3pz 0.049280 0.032975 -0.020555 0.030625 -0.000168 0.018964 1Cu 3px -0.016927 -0.000168 0.093965 0.005621 0.012161 0.009761 1Cu 3py -0.017219 0.030512 0.033081 -0.003783 -0.028098 -0.011778 1Cu 1dz2 0.022500 0.025779 -0.001265 0.025633 -0.052270 -0.051164 1Cu 1dxz -0.052954 0.005116 0.019582 -0.049757 0.123957 0.010416 1Cu 1dyz -0.023117 0.084206 0.004227 -0.065959 -0.020275 -0.035063 1Cu 1dx2y2 0.002748 0.015924 -0.012438 -0.060901 0.011612 -0.007001 1Cu 1dxy -0.025339 0.021747 -0.015684 0.107497 0.060446 -0.046779 1Cu 2dz2 -0.035132 -0.024973 0.001993 -0.035518 0.070002 0.070412 1Cu 2dxz 0.077215 -0.007875 -0.028297 0.066181 -0.178291 -0.014048 1Cu 2dyz 0.028558 -0.091380 -0.006963 0.090693 0.018395 0.029838 1Cu 2dx2y2 -0.005008 -0.020913 0.017954 0.086162 -0.021326 0.008537 1Cu 2dxy 0.038665 -0.015124 0.017662 -0.156559 -0.086522 0.062876 1Cu 3dz2 0.004430 -0.044253 0.014148 -0.007873 0.012747 -0.160520 1Cu 3dxz -0.013485 -0.000856 0.033443 0.021017 0.029941 0.028300 1Cu 3dyz -0.001454 -0.102189 0.008280 0.000161 0.062253 -0.300391 1Cu 3dx2y2 0.010209 -0.002633 -0.041507 -0.005845 0.040324 -0.043934 1Cu 3dxy -0.006682 -0.061602 0.018173 0.045755 0.013048 -0.155342 1Cu 4pz -0.071874 -0.023603 0.108776 -0.465342 0.314069 0.065396 1Cu 4px 0.046357 -0.033297 -0.207346 -0.182413 -0.022597 0.036777 1Cu 4py 0.237920 0.168220 0.085892 0.326061 0.441107 -0.036779 1Cu 4dz2 -0.222161 0.059124 0.013583 0.070410 -0.069289 0.362162 1Cu 4dxz 0.227279 0.017820 0.060906 -0.220611 -0.050306 -0.007650 1Cu 4dyz -0.126357 0.128679 0.023516 -0.134054 0.051171 1.055242 1Cu 4dx2y2 0.034195 0.003274 -0.063686 -0.042227 0.129193 0.109294 1Cu 4dxy 0.101590 0.315167 0.024547 0.085546 0.310075 0.395342 1Cu 1f0 0.002958 -0.002568 -0.003473 0.004120 -0.002422 0.000038 1Cu 1f+1 0.001741 0.002979 0.000698 0.005631 -0.005569 0.000210 1Cu 1f-1 -0.000715 -0.003881 -0.002767 0.001971 0.000209 -0.002221 1Cu 1f+2 -0.001302 -0.003039 0.001213 -0.003236 0.003369 0.000911 1Cu 1f-2 -0.002582 0.005102 -0.002274 -0.004378 -0.004283 0.003751 1Cu 1f+3 -0.000597 -0.000169 0.003387 0.004344 0.003364 -0.000777 1Cu 1f-3 0.000294 -0.003812 0.000730 -0.003340 -0.006291 -0.001601 2C 1s -0.006729 0.000115 0.004159 -0.004005 -0.001467 -0.003072 2C 2s -0.019485 0.000819 0.008073 -0.010182 -0.001355 -0.008096 2C 3s -0.035484 -0.063732 0.223013 -0.050984 -0.048239 -0.078589 2C 4s 0.685468 0.143975 -1.290869 0.630641 -0.292092 0.358193 2C 5s 0.490570 -0.618931 1.010821 0.817879 -3.452196 -3.300265 2C 1pz 0.026379 -0.014192 0.041260 -0.006088 -0.015051 -0.029804 2C 1px 0.075106 -0.055937 0.030947 -0.010649 -0.015473 0.029290 2C 1py -0.136527 -0.012249 -0.048951 0.075643 0.050807 -0.096199 2C 2pz 0.082592 0.102582 -0.414448 0.150110 -0.064661 0.486178 2C 2px -0.029274 0.324016 -0.013477 0.028696 0.087274 0.227708 2C 2py -0.051018 -0.124972 -0.126406 -0.321464 -0.681196 -0.055994 2C 3pz 0.250600 -0.182360 0.145824 0.154911 -0.845803 -0.641737 2C 3px 0.004194 0.000409 -0.016210 -0.009386 -0.202690 -0.184343 2C 3py 0.303857 0.062504 0.122620 0.315053 -0.367982 -0.258171 2C 1dz2 -0.341118 0.047369 -0.128564 0.167776 0.069051 -0.204419 2C 1dxz -0.290865 -0.063771 -0.139217 0.135207 0.042525 -0.203316 2C 1dyz 0.138187 -0.053987 0.118125 -0.122776 -0.031970 0.066902 2C 1dx2y2 0.118041 0.020163 0.019065 0.080484 0.030125 0.123813 2C 1dxy 0.114810 0.005621 0.016381 -0.004351 0.014986 0.074782 2C 2dz2 0.324956 -0.096117 0.043140 -0.066045 -0.111409 0.333217 2C 2dxz 0.250295 0.200700 0.191167 -0.171434 -0.253222 0.176222 2C 2dyz -0.084633 0.065877 -0.156300 -0.058152 -0.026805 0.256811 2C 2dx2y2 -0.241788 0.061193 -0.141594 0.129711 0.319632 -0.092491 2C 2dxy -0.247698 0.245687 -0.076042 0.017100 0.121112 0.007259 2C 1f0 0.019307 -0.094987 -0.040083 0.099652 0.003992 -0.024977 2C 1f+1 -0.191525 0.052337 -0.010141 0.053743 -0.079492 -0.121669 2C 1f-1 0.199035 0.081207 0.075670 -0.089599 -0.042434 0.246016 2C 1f+2 -0.071611 0.199737 0.115152 -0.037219 0.028475 -0.006955 2C 1f-2 0.072818 0.045432 -0.047713 0.024317 0.038366 0.035614 2C 1f+3 -0.035140 0.158075 0.134707 -0.135155 -0.066549 0.084588 2C 1f-3 -0.267390 0.152645 -0.033827 0.025749 -0.038564 -0.127086 3C 1s 0.002773 0.002336 0.003808 0.001965 -0.004229 0.003101 3C 2s 0.007276 0.006012 0.007362 0.002605 -0.010350 0.007967 3C 3s 0.023488 0.056917 0.215086 0.061075 -0.072593 0.093631 3C 4s -0.230532 -0.350024 -1.287803 0.235796 0.735019 -0.412009 3C 5s 0.568082 0.560914 0.677633 3.505107 0.566751 3.433994 3C 1pz 0.015186 0.061649 -0.031307 -0.041919 0.071934 0.079624 3C 1px 0.003430 0.081509 -0.007518 -0.019790 0.011145 0.065037 3C 1py 0.007738 0.026654 -0.040810 -0.022435 0.009063 -0.019784 3C 2pz -0.024786 -0.044500 -0.178510 0.671044 -0.319763 0.016080 3C 2px 0.037809 -0.234250 -0.253999 0.294435 0.095868 0.068091 3C 2py -0.073258 0.002173 0.350268 -0.013383 -0.173225 0.552018 3C 3pz 0.151076 0.078476 0.097276 0.296090 0.246690 0.261101 3C 3px 0.062453 -0.039145 0.082839 0.273096 0.136499 0.167455 3C 3py -0.021941 -0.038272 -0.034120 -0.847762 -0.087964 -0.682326 3C 1dz2 -0.063081 -0.062398 0.008993 0.047334 -0.121675 0.018966 3C 1dxz -0.019168 0.004154 0.021537 0.043255 -0.073086 0.042309 3C 1dyz 0.036067 0.135918 -0.088931 -0.026627 0.106226 0.091734 3C 1dx2y2 -0.065877 -0.203517 0.154263 0.042485 -0.188004 -0.292103 3C 1dxy -0.014522 -0.093889 -0.010602 0.013170 0.029740 -0.065656 3C 2dz2 0.038768 0.079215 0.091660 0.189902 -0.088074 0.128013 3C 2dxz 0.003296 -0.232253 -0.012634 0.227917 -0.053524 -0.115499 3C 2dyz -0.053217 -0.135829 0.136079 0.052939 0.048095 0.215287 3C 2dx2y2 0.049829 0.049534 -0.177083 -0.302367 0.243146 0.317059 3C 2dxy -0.019445 0.255519 0.081188 -0.107354 -0.064953 0.186722 3C 1f0 0.059301 0.284751 0.043001 0.033110 -0.001273 0.214984 3C 1f+1 -0.004649 -0.028890 -0.178719 -0.026702 0.150095 0.137560 3C 1f-1 0.028466 0.072880 0.046269 -0.025269 0.045393 0.010399 3C 1f+2 0.017488 -0.132040 -0.081677 0.004843 0.098266 0.115278 3C 1f-2 -0.020206 -0.116106 -0.091903 -0.094786 0.109772 0.097612 3C 1f+3 -0.010663 -0.187380 -0.141776 0.016123 0.142747 -0.006263 3C 1f-3 -0.054450 -0.138186 0.002899 -0.086325 -0.034106 -0.118664 4C 1s 0.000517 -0.000271 0.003984 -0.004994 -0.000646 0.001577 4C 2s 0.002504 -0.001798 0.013355 -0.012658 -0.007066 0.002788 4C 3s 0.273904 0.247402 -0.251493 -0.067832 0.573226 0.607021 4C 4s -2.144519 -1.405777 0.566719 1.197471 -2.889927 -3.795600 4C 5s -1.515803 -0.502882 -0.513464 0.317903 -0.113735 -4.431463 4C 1pz 0.026816 0.054116 0.126643 -0.080941 -0.041059 0.105971 4C 1px 0.064155 -0.104387 -0.012591 0.003181 0.005798 0.019621 4C 1py 0.121549 -0.023576 0.028640 0.012903 -0.037236 0.055464 4C 2pz -0.130745 -0.499638 -0.871405 0.539814 -0.664609 -0.436493 4C 2px -0.445583 0.836896 0.029654 -0.031738 -0.220132 -0.006032 4C 2py -0.544185 0.097133 -0.038667 -0.066853 -0.505434 -0.138660 4C 3pz 0.176337 -0.647689 0.506204 1.543209 -3.273809 -5.068971 4C 3px -0.138510 -0.114560 0.185682 0.365956 -0.537094 -0.925107 4C 3py 0.065119 -0.765327 0.286341 0.395706 -2.435306 -3.514600 4C 1dz2 0.101317 -0.017793 0.036600 -0.142541 -0.102542 0.015035 4C 1dxz 0.120353 -0.055749 0.058045 -0.085975 -0.052796 0.003289 4C 1dyz -0.077850 0.037490 -0.118757 0.151103 0.057428 0.009220 4C 1dx2y2 -0.110291 -0.045006 -0.021542 -0.097541 -0.036280 -0.005987 4C 1dxy -0.093605 -0.020703 -0.055443 0.020256 0.018817 -0.001883 4C 2dz2 0.226344 -0.272209 -0.241700 0.488685 0.831375 0.109657 4C 2dxz -0.316628 1.071091 0.048031 -0.083742 0.613365 0.373317 4C 2dyz -0.121926 -0.130024 0.371275 -0.361415 -0.022709 -0.349239 4C 2dx2y2 -0.010024 -0.127548 -0.081028 0.585213 -0.705494 -0.556614 4C 2dxy -0.299936 0.512181 0.216942 -0.007010 -0.437008 -0.405655 4C 1f0 0.171677 -0.043420 0.043585 -0.115587 -0.036803 0.071463 4C 1f+1 0.042106 0.072786 0.222024 -0.263932 -0.033900 0.120136 4C 1f-1 0.098029 -0.121090 -0.118743 0.101319 0.072106 0.038047 4C 1f+2 0.136425 -0.211941 -0.113489 0.080484 -0.097622 -0.103993 4C 1f-2 0.037481 0.208940 -0.214749 0.179245 0.067071 -0.024776 4C 1f+3 -0.143242 -0.079699 0.188868 -0.176826 -0.074692 -0.040379 4C 1f-3 0.262753 -0.137011 -0.273723 0.239402 0.233976 0.045803 5C 1s 0.000645 -0.000421 0.003672 0.000897 -0.004967 -0.001297 5C 2s 0.002488 -0.000431 0.012070 0.008018 -0.012996 -0.001822 5C 3s -0.096546 -0.246319 -0.199851 -0.629154 -0.032633 -0.632072 5C 4s 0.459032 1.651683 0.371362 3.197784 1.015507 3.883236 5C 5s -0.072343 0.681389 -0.536338 0.210254 0.345389 4.393853 5C 1pz -0.021151 -0.083867 -0.004234 0.023468 0.026411 -0.041749 5C 1px 0.015290 0.106757 0.095326 0.031555 -0.066101 -0.052444 5C 1py -0.004730 0.030763 -0.098001 -0.031713 0.076149 0.098434 5C 2pz 0.116291 0.548736 0.101505 0.502637 -0.191579 0.048683 5C 2px -0.022936 -0.818397 -0.636099 0.283574 0.507047 0.375090 5C 2py -0.017641 -0.269479 0.775648 -0.736133 -0.493222 -0.338024 5C 3pz 0.031499 0.230932 -0.011220 2.254817 0.247117 3.164956 5C 3px 0.028356 0.212101 -0.049975 1.319299 0.223845 2.049566 5C 3py -0.673252 -0.911874 -0.276513 -3.287197 -1.312395 -5.127168 5C 1dz2 0.001130 0.046924 0.032112 -0.077870 0.127338 0.019207 5C 1dxz -0.015034 0.011816 0.011129 -0.037556 0.059499 -0.016093 5C 1dyz -0.038033 -0.073122 0.102714 0.060097 -0.160113 0.007196 5C 1dx2y2 0.019357 0.122046 -0.036805 -0.091273 0.106876 -0.003043 5C 1dxy 0.015857 -0.015426 0.016042 -0.004916 0.000342 0.019278 5C 2dz2 -0.056203 0.096353 0.178999 -0.169072 -0.723674 -0.447157 5C 2dxz -0.048947 -0.573981 0.011572 -0.455115 -0.215587 -0.314081 5C 2dyz 0.012774 -0.438291 -0.458591 -0.280629 0.495445 -0.482720 5C 2dx2y2 0.062058 -0.458336 -0.166545 1.202349 0.079362 0.536045 5C 2dxy 0.013242 0.869037 0.211484 0.436692 -0.277605 -0.006900 5C 1f0 -0.022161 -0.179167 -0.151578 -0.101596 0.132404 0.042480 5C 1f+1 -0.047144 0.038988 -0.135010 -0.197336 0.172832 -0.108978 5C 1f-1 -0.076901 -0.283242 -0.185031 0.030753 0.108948 -0.016042 5C 1f+2 0.053316 0.061585 0.310511 0.159924 -0.303927 -0.044760 5C 1f-2 0.014574 0.267316 0.067538 0.113577 -0.087411 0.063779 5C 1f+3 -0.028237 -0.001821 0.032782 -0.092037 -0.074725 -0.127363 5C 1f-3 -0.010335 -0.075178 -0.279108 -0.070907 0.348597 0.091655 6C 1s -0.001363 0.000888 0.003700 -0.000521 0.004998 -0.001394 6C 2s -0.004789 0.002060 0.013014 -0.006868 0.013078 -0.002195 6C 3s 0.160568 0.198755 -0.324707 0.615160 0.029118 -0.621781 6C 4s -0.699796 -1.464114 1.058376 -3.193415 -1.004138 3.846284 6C 5s 0.014195 -0.642386 -0.411335 -0.295312 -0.340591 4.406277 6C 1pz -0.035204 -0.078173 -0.000262 0.025253 0.024231 0.044240 6C 1px 0.047672 0.091444 -0.096280 0.023563 -0.061333 0.050321 6C 1py -0.018251 0.042608 0.095994 -0.023399 0.075538 -0.100210 6C 2pz 0.211814 0.509224 -0.165848 0.475726 -0.179701 -0.056873 6C 2px -0.244269 -0.717506 0.601397 0.335596 0.474107 -0.339727 6C 2py 0.089420 -0.366942 -0.648296 -0.785896 -0.486222 0.335893 6C 3pz 0.123781 0.151564 -0.367203 2.283821 0.239168 -3.125140 6C 3px 0.047020 0.176448 -0.202392 1.335419 0.210410 -2.031986 6C 3py -0.874192 -0.756083 0.815654 -3.297142 -1.294440 5.070890 6C 1dz2 -0.014367 -0.035182 0.020977 0.076533 -0.128971 0.020381 6C 1dxz 0.014202 -0.009839 0.008150 0.037594 -0.061422 -0.015389 6C 1dyz 0.031643 0.079594 0.114857 -0.050887 0.161517 0.004819 6C 1dx2y2 -0.025815 -0.119316 -0.045379 0.087507 -0.109961 0.001622 6C 1dxy -0.021258 0.018725 0.010924 0.005059 -0.000309 0.017962 6C 2dz2 0.009184 -0.080111 0.137919 0.193227 0.711979 -0.439803 6C 2dxz 0.094863 0.557549 -0.096128 0.452393 0.222059 -0.312892 6C 2dyz 0.119470 0.358302 -0.530787 0.247241 -0.482369 -0.486634 6C 2dx2y2 0.005690 0.433376 0.006258 -1.207085 -0.054547 0.503816 6C 2dxy -0.144269 -0.817821 0.310047 -0.410185 0.252138 0.005355 6C 1f0 -0.075176 -0.152890 0.165473 -0.083458 0.124811 -0.036890 6C 1f+1 -0.069367 0.062872 0.156693 -0.183798 0.175255 0.102601 6C 1f-1 -0.143597 -0.243702 0.174991 0.049222 0.102245 0.021286 6C 1f+2 0.127116 0.013537 -0.320694 0.128128 -0.298729 0.042884 6C 1f-2 0.057729 0.251798 -0.096074 0.107742 -0.084412 -0.067240 6C 1f+3 -0.024282 -0.003286 -0.020932 -0.092511 -0.075513 0.123050 6C 1f-3 -0.074528 -0.032647 0.278462 -0.044665 0.341134 -0.093213 7C 1s -0.000770 0.000408 0.003113 0.005314 0.000641 0.001577 7C 2s -0.003295 0.002381 0.010834 0.013659 0.007019 0.002681 7C 3s -0.263922 -0.256043 -0.261901 0.041418 -0.572230 0.612573 7C 4s 2.147993 1.383049 0.819407 -1.090759 2.893184 -3.811741 7C 5s 1.652491 0.363263 -0.346408 -0.277104 0.116699 -4.417054 7C 1pz 0.038199 0.043933 -0.123629 -0.095637 -0.043917 -0.108117 7C 1px 0.063424 -0.090732 0.042151 0.016498 0.011123 -0.012663 7C 1py 0.123802 -0.028384 -0.008802 0.019958 -0.033639 -0.051082 7C 2pz -0.209748 -0.447032 0.867592 0.650284 -0.648614 0.465272 7C 2px -0.422268 0.755871 -0.238588 -0.128030 -0.238073 -0.078034 7C 2py -0.541435 0.100156 -0.058824 -0.114762 -0.520057 0.110263 7C 3pz 0.101311 -0.614142 -0.648548 1.470518 -3.256950 5.114288 7C 3px -0.145946 -0.129745 -0.257494 0.327250 -0.534258 0.938361 7C 3py -0.014969 -0.738216 -0.241973 0.359621 -2.419071 3.539961 7C 1dz2 -0.109743 0.030388 -0.003224 0.138740 0.098463 0.019167 7C 1dxz -0.121387 0.065747 0.023665 0.082615 0.051252 -0.003971 7C 1dyz 0.086885 -0.050305 -0.079983 -0.154652 -0.054901 0.009908 7C 1dx2y2 0.098890 0.048408 -0.034483 0.096808 0.035324 -0.001487 7C 1dxy 0.100349 0.016670 -0.047003 -0.024165 -0.018071 -0.004504 7C 2dz2 -0.217292 0.214129 -0.262605 -0.557782 -0.840457 0.068825 7C 2dxz 0.325360 -1.031751 0.255115 0.181782 -0.591090 0.440126 7C 2dyz 0.094140 0.138774 0.316431 0.402092 0.024560 -0.343097 7C 2dx2y2 0.042364 0.136098 0.000130 -0.592128 0.702052 -0.572739 7C 2dxy 0.302309 -0.461421 0.350860 0.082504 0.447511 -0.366406 7C 1f0 0.174170 -0.048813 0.008162 -0.102547 -0.025708 -0.071503 7C 1f+1 0.055101 0.058610 -0.202430 -0.297432 -0.045472 -0.124546 7C 1f-1 0.090830 -0.106837 0.136389 0.121462 0.075320 -0.030472 7C 1f+2 0.120705 -0.207240 0.161297 0.115398 -0.089872 0.122663 7C 1f-2 0.005879 0.194811 0.165592 0.199463 0.066767 0.023470 7C 1f+3 -0.143011 -0.068292 -0.173740 -0.193829 -0.078373 0.047115 7C 1f-3 0.229994 -0.113786 0.312374 0.300444 0.248350 -0.022848 8C 1s -0.004088 -0.001694 0.003707 -0.001569 0.004262 0.003078 8C 2s -0.010327 -0.004693 0.006653 -0.001764 0.010448 0.007958 8C 3s -0.065933 -0.023936 0.238469 -0.047349 0.071855 0.091884 8C 4s 0.514462 0.155086 -1.281555 -0.323028 -0.728866 -0.413773 8C 5s -0.800370 -0.392598 1.210824 -3.462398 -0.548688 3.367580 8C 1pz 0.019475 0.059902 0.034839 -0.038187 0.073342 -0.083171 8C 1px 0.009887 0.077484 0.003036 -0.018245 0.011756 -0.063828 8C 1py 0.006283 0.030434 0.050993 -0.020451 0.009826 0.018720 8C 2pz -0.040799 -0.016865 0.091347 0.677053 -0.318904 -0.011695 8C 2px -0.023983 -0.198275 0.231886 0.302000 0.078320 -0.048594 8C 2py -0.011722 -0.059864 -0.389605 -0.021737 -0.170378 -0.551503 8C 3pz 0.162033 0.068708 -0.136522 0.284609 0.240963 -0.253171 8C 3px 0.085552 -0.050003 -0.111485 0.267412 0.137221 -0.163287 8C 3py -0.042336 -0.016118 0.164197 -0.848342 -0.084721 0.666066 8C 1dz2 0.065635 0.064997 0.020245 -0.047222 0.123338 0.014156 8C 1dxz 0.004173 0.005885 0.026592 -0.043547 0.069537 0.043658 8C 1dyz -0.038295 -0.139009 -0.097490 0.017818 -0.110000 0.097103 8C 1dx2y2 0.068061 0.207525 0.151848 -0.030204 0.187360 -0.295384 8C 1dxy 0.025196 0.091880 -0.011286 -0.012112 -0.026878 -0.070334 8C 2dz2 -0.058442 -0.066989 0.127228 -0.184600 0.089402 0.126179 8C 2dxz 0.026684 0.213540 0.010976 -0.219938 0.058536 -0.124707 8C 2dyz 0.044031 0.158511 0.165470 -0.051495 -0.044484 0.209490 8C 2dx2y2 -0.027473 -0.065180 -0.214400 0.284308 -0.240169 0.324845 8C 2dxy -0.015373 -0.238347 0.086703 0.111276 0.052851 0.194739 8C 1f0 0.103575 0.263742 -0.047728 0.025769 0.009074 -0.220751 8C 1f+1 -0.042726 -0.012576 0.177357 -0.009386 0.147497 -0.137144 8C 1f-1 0.040180 0.063116 -0.038519 -0.032030 0.050848 -0.015225 8C 1f+2 -0.009506 -0.111742 0.073353 0.013811 0.085491 -0.113537 8C 1f-2 -0.053312 -0.102093 0.095949 -0.082371 0.102619 -0.094662 8C 1f+3 -0.059917 -0.159442 0.139177 0.027911 0.133618 0.008398 8C 1f-3 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0.053449 -0.058939 35O 1py -0.123301 0.156586 -0.109164 -0.134938 0.080277 -0.075337 35O 2pz 0.071511 -0.437786 -0.242650 0.016946 -0.550074 0.211215 35O 2px -0.316510 0.182437 -0.311677 -0.039053 -0.583455 0.425620 35O 2py 0.125884 -0.254067 0.229609 0.432971 -0.401192 0.344798 35O 3pz 0.001990 0.218227 0.307864 -0.348727 0.806271 -0.657809 35O 3px -0.859436 -0.286427 -0.064971 0.291003 -0.820003 1.438965 35O 3py -0.375802 0.145551 -0.007732 -0.024564 0.210589 0.076714 35O 1dz2 -0.010924 0.006628 0.000589 0.009872 -0.002147 0.000590 35O 1dxz 0.007016 0.002731 0.006889 0.009593 -0.003492 0.002751 35O 1dyz -0.001266 -0.004608 -0.003084 -0.000986 -0.011749 0.004379 35O 1dx2y2 0.018292 -0.009340 0.010124 0.012085 0.008854 -0.003753 35O 1dxy 0.007532 -0.002474 -0.006522 -0.002287 -0.001824 -0.000953 35O 2dz2 0.091914 -0.011031 -0.061801 -0.069016 0.009254 -0.076693 35O 2dxz -0.017950 -0.117196 -0.104535 -0.097752 -0.164114 0.009551 35O 2dyz 0.007512 -0.063247 -0.041226 0.009348 -0.095654 0.048593 35O 2dx2y2 -0.235883 0.053782 -0.171184 -0.182729 -0.090563 0.073837 35O 2dxy -0.000025 -0.053892 0.127485 0.221899 -0.059741 0.103454 35O 1f0 0.003524 -0.010740 0.011711 0.005867 -0.000379 0.000411 35O 1f+1 0.009366 -0.002984 0.028681 0.032853 0.022387 0.001861 35O 1f-1 0.013159 -0.016073 0.023929 0.019152 0.011651 0.000869 35O 1f+2 0.011434 0.015722 0.016658 0.015720 0.023025 -0.009394 35O 1f-2 0.016850 -0.004083 -0.000297 -0.014223 -0.017032 0.004758 35O 1f+3 -0.004866 0.011292 -0.013775 -0.010841 0.015219 -0.010734 35O 1f-3 0.029846 -0.019245 0.002451 -0.019273 0.008912 -0.020328 528 529 530 531 532 533 3.66158 3.66230 3.66304 3.70965 3.72198 3.72629 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.002017 -0.004602 0.001312 -0.000439 -0.000261 -0.002578 0Cu 2s 0.001103 -0.003011 0.001013 -0.004541 0.000076 -0.001231 0Cu 3s 0.029508 -0.068176 0.019672 -0.013481 -0.003612 -0.037324 0Cu 4s -0.039005 0.093272 -0.029609 0.070021 -0.010357 0.055174 0Cu 5s 0.034842 0.023695 0.164026 -0.653886 0.046522 -0.905475 0Cu 6s 0.036583 -0.074981 -0.018866 -0.054054 0.306598 0.043437 0Cu 1pz 0.001861 0.000838 0.007220 -0.007978 0.003323 0.002044 0Cu 1px 0.001375 -0.001243 0.002388 0.022631 -0.004162 -0.005915 0Cu 1py 0.000175 0.005255 0.000041 0.001295 0.004898 -0.005318 0Cu 2pz -0.006244 -0.004381 -0.028418 0.033182 -0.011980 -0.009443 0Cu 2px -0.005372 0.003773 -0.009856 -0.093736 0.014181 0.026647 0Cu 2py -0.000358 -0.019884 0.001387 -0.005241 -0.019285 0.021945 0Cu 3pz -0.005260 0.019243 0.037469 -0.070101 0.010360 0.028274 0Cu 3px 0.006364 0.007124 0.019064 0.197119 0.001182 -0.078810 0Cu 3py -0.000731 0.014690 -0.020452 0.010044 0.034970 -0.049365 0Cu 1dz2 -0.145427 -0.037570 0.197176 0.046562 -0.053270 0.053812 0Cu 1dxz -0.170388 -0.031855 -0.114477 0.016560 0.007408 0.025725 0Cu 1dyz 0.056717 0.095153 -0.075663 0.001814 -0.069543 -0.003509 0Cu 1dx2y2 -0.186834 0.021596 0.033848 -0.039284 0.025874 -0.036224 0Cu 1dxy 0.045855 -0.199197 -0.046758 -0.033065 0.212715 -0.022820 0Cu 2dz2 0.237153 0.060585 -0.313749 -0.070821 0.079210 -0.079197 0Cu 2dxz 0.264761 0.051991 0.177657 -0.019830 -0.018091 -0.030005 0Cu 2dyz -0.066754 -0.138299 0.106500 -0.003784 0.108246 0.007654 0Cu 2dx2y2 0.296985 -0.031574 -0.052497 0.053357 -0.031713 0.042367 0Cu 2dxy -0.064202 0.314650 0.066136 0.049140 -0.336676 0.031652 0Cu 3dz2 -0.217847 -0.039258 0.248418 0.013871 0.009341 0.012498 0Cu 3dxz -0.164211 -0.036493 -0.126182 -0.050443 0.079644 -0.053658 0Cu 3dyz -0.185552 0.064171 0.023145 0.012174 -0.030725 -0.011647 0Cu 3dx2y2 -0.227529 0.024687 0.018321 0.053764 -0.078097 0.071477 0Cu 3dxy -0.036338 -0.235725 -0.017450 0.000808 0.208090 0.010759 0Cu 4pz 0.347817 -0.194915 0.455211 0.122396 -0.036868 -0.117264 0Cu 4px 0.100510 -0.244897 0.030989 -0.440495 -0.177381 0.553492 0Cu 4py -0.051649 0.563309 0.320319 -0.048250 -0.162596 0.333833 0Cu 4dz2 0.106114 -0.054412 -0.020440 -0.115692 0.605367 -0.538901 0Cu 4dxz -0.042713 0.111210 0.065125 -0.152423 0.651880 -0.519924 0Cu 4dyz 0.265164 -0.100049 -0.279679 -0.048666 0.253900 -0.243567 0Cu 4dx2y2 -0.019573 -0.060100 -0.069116 0.321437 -0.882536 0.740680 0Cu 4dxy 0.034209 -0.137175 -0.166961 0.136551 -0.298041 0.154431 0Cu 1f0 0.003043 -0.005627 0.000110 0.001073 0.006174 -0.005409 0Cu 1f+1 -0.001169 0.001124 -0.001696 -0.001036 -0.003643 0.003485 0Cu 1f-1 -0.004087 -0.005644 -0.010943 -0.000012 -0.001274 -0.001530 0Cu 1f+2 0.006554 -0.010337 0.005114 -0.003437 -0.009135 0.005676 0Cu 1f-2 -0.001998 -0.008450 -0.004651 -0.000725 -0.004219 0.001084 0Cu 1f+3 -0.002367 0.003841 -0.001382 -0.002852 -0.009175 0.007332 0Cu 1f-3 -0.000011 -0.002416 -0.003159 -0.000805 -0.005447 0.002971 1Cu 1s 0.002246 -0.004541 0.001160 0.000534 0.000522 -0.002561 1Cu 2s 0.001726 -0.002772 0.000819 0.004571 0.000068 -0.001270 1Cu 3s 0.033687 -0.066934 0.017261 0.014841 0.007423 -0.037141 1Cu 4s -0.049311 0.089575 -0.025809 -0.071455 0.004732 0.056418 1Cu 5s 0.107319 0.053926 0.146566 0.641909 0.021448 -0.909850 1Cu 6s 0.008013 -0.082880 0.003562 0.055876 -0.309706 0.021216 1Cu 1pz -0.004776 -0.001923 -0.005946 -0.007879 0.003456 -0.001699 1Cu 1px -0.001829 0.001301 -0.001383 0.022497 -0.004569 0.005526 1Cu 1py 0.002484 -0.004372 -0.001420 0.001287 0.004469 0.005586 1Cu 2pz 0.018765 0.009037 0.022887 0.032815 -0.012607 0.008196 1Cu 2px 0.007020 -0.004080 0.005830 -0.093227 0.016035 -0.025230 1Cu 2py -0.010446 0.016243 0.004280 -0.005173 -0.017540 -0.023020 1Cu 3pz -0.024521 -0.030336 -0.023651 -0.069967 0.012466 -0.027105 1Cu 3px -0.008322 -0.006028 -0.011497 0.196418 -0.004440 0.077860 1Cu 3py 0.022304 -0.007027 0.008887 0.009445 0.031282 0.051479 1Cu 1dz2 0.229741 0.087771 -0.016534 -0.048409 0.051776 0.061996 1Cu 1dxz -0.003292 0.021818 -0.204932 -0.011624 -0.010104 0.020950 1Cu 1dyz -0.129129 0.033589 0.025701 -0.003371 0.068866 -0.000552 1Cu 1dx2y2 0.093113 0.113951 -0.122967 0.043473 -0.021613 -0.040561 1Cu 1dxy 0.040432 -0.200189 -0.035103 0.036285 -0.210585 -0.036372 1Cu 2dz2 -0.368712 -0.141576 0.030664 0.073747 -0.077413 -0.091881 1Cu 2dxz 0.003617 -0.032054 0.318986 0.012035 0.021585 -0.021893 1Cu 2dyz 0.178287 -0.056726 -0.027660 0.006230 -0.107264 0.003164 1Cu 2dx2y2 -0.148243 -0.178519 0.197399 -0.060232 0.026123 0.048600 1Cu 2dxy -0.073504 0.310756 0.057521 -0.054238 0.333644 0.053118 1Cu 3dz2 0.305166 0.133342 -0.041469 -0.016566 -0.006346 0.015807 1Cu 3dxz -0.013153 0.013426 -0.207558 0.055083 -0.077185 -0.064646 1Cu 3dyz 0.069217 0.145721 -0.112154 -0.013007 0.031778 -0.014375 1Cu 3dx2y2 0.096444 0.131805 -0.167208 -0.046897 0.073951 0.074114 1Cu 3dxy 0.117342 -0.187451 -0.092844 0.003873 -0.207991 -0.003272 1Cu 4pz -0.304910 0.211838 -0.476850 0.136102 -0.054945 0.110124 1Cu 4px -0.097540 0.240447 -0.044548 -0.439078 -0.139230 -0.564633 1Cu 4py -0.013317 -0.584096 -0.296548 -0.037958 -0.139220 -0.341679 1Cu 4dz2 -0.025304 -0.101405 0.074949 0.110868 -0.578152 -0.596714 1Cu 4dxz 0.016085 0.131379 0.029067 0.148685 -0.608728 -0.563951 1Cu 4dyz -0.283428 -0.282420 0.038921 0.049183 -0.270608 -0.292543 1Cu 4dx2y2 -0.024312 -0.061202 -0.079363 -0.316015 0.822131 0.806837 1Cu 4dxy -0.089149 -0.180504 -0.111190 -0.133345 0.271710 0.165696 1Cu 1f0 -0.001357 0.006269 -0.000911 0.001248 0.005808 0.005965 1Cu 1f+1 0.001240 -0.001039 0.001507 -0.001168 -0.003356 -0.003677 1Cu 1f-1 0.004454 0.005609 0.010893 -0.000349 -0.001217 0.001420 1Cu 1f+2 -0.006072 0.010461 -0.005287 -0.003489 -0.008802 -0.006265 1Cu 1f-2 -0.001251 0.007363 0.006524 -0.001047 -0.004231 -0.001463 1Cu 1f+3 0.001849 -0.004076 0.001477 -0.003102 -0.008582 -0.007934 1Cu 1f-3 0.001459 0.002853 0.002371 -0.000984 -0.005195 -0.003368 2C 1s 0.000112 -0.000119 -0.000266 -0.000151 -0.000406 -0.000844 2C 2s -0.000080 -0.000630 -0.001108 -0.000963 -0.000068 -0.001920 2C 3s -0.002164 0.032823 0.014046 0.047793 -0.148096 0.034206 2C 4s 0.022504 -0.135331 -0.066096 -0.219311 0.826638 0.030253 2C 5s 0.036608 0.505093 0.056915 0.333788 -0.146939 -0.090875 2C 1pz 0.034145 0.025300 0.025717 0.039778 -0.046800 0.031349 2C 1px -0.109754 -0.028459 -0.065143 -0.063815 -0.003154 -0.003514 2C 1py -0.045046 -0.000312 -0.026557 -0.020318 -0.022613 0.008077 2C 2pz 0.296997 -0.044695 -0.002755 0.011516 0.389680 0.051410 2C 2px -0.601995 -0.279829 -0.089670 -0.353943 -0.025285 -0.225038 2C 2py -0.204779 -0.119822 -0.080579 -0.195542 0.232962 0.063351 2C 3pz -0.042199 0.091075 -0.030347 0.049935 -0.019841 -0.070208 2C 3px 0.169493 0.080997 0.166689 0.055747 0.161916 0.055251 2C 3py 0.075259 0.069992 0.060364 0.059151 0.075830 0.006818 2C 1dz2 -0.026881 0.007131 0.032191 -0.026549 0.003828 0.019251 2C 1dxz -0.050133 0.005310 -0.122247 -0.010563 -0.005420 0.017298 2C 1dyz -0.093585 -0.030272 -0.034489 -0.034424 -0.063867 0.007510 2C 1dx2y2 -0.143155 -0.067828 -0.064070 -0.083378 0.008194 -0.043390 2C 1dxy 0.286294 0.104738 0.056717 0.185365 -0.003247 0.067435 2C 2dz2 0.087404 -0.015535 -0.095999 0.002326 0.102254 0.016041 2C 2dxz 0.052629 -0.039539 0.229469 0.004524 0.032089 -0.008810 2C 2dyz -0.042920 -0.083418 -0.050605 -0.096103 0.175226 -0.045571 2C 2dx2y2 -0.077588 0.000105 -0.042812 -0.033445 -0.059163 -0.062224 2C 2dxy 0.114081 -0.028315 0.218222 0.038171 0.030296 -0.055070 2C 1f0 -0.021811 0.012757 -0.109626 -0.040741 0.021747 0.026083 2C 1f+1 0.013975 -0.015250 0.090429 0.023451 -0.010470 -0.020786 2C 1f-1 -0.135433 -0.071982 -0.057382 -0.130116 0.073736 -0.020568 2C 1f+2 -0.071069 -0.028769 0.006751 -0.033472 -0.034034 -0.011870 2C 1f-2 0.310838 0.072745 0.195804 0.239761 -0.035458 -0.000056 2C 1f+3 0.238244 0.045057 0.095894 0.168375 -0.001410 0.015907 2C 1f-3 -0.041094 -0.003498 -0.054778 -0.021290 0.027900 0.023237 3C 1s 0.000276 -0.000219 0.000159 0.000112 -0.001542 -0.001005 3C 2s 0.000486 -0.001495 0.000522 0.000788 -0.004669 -0.002133 3C 3s 0.026726 0.044132 -0.013024 -0.026194 0.104468 0.015367 3C 4s -0.139632 -0.237624 0.017340 0.110992 -0.437400 0.088762 3C 5s 0.270548 -0.187753 -0.042176 -0.150092 0.629322 -0.387088 3C 1pz -0.007930 -0.074307 0.019588 0.038750 0.018564 -0.001364 3C 1px 0.019056 0.111094 -0.023832 -0.075883 0.011981 0.013832 3C 1py -0.006878 0.010914 0.008557 -0.006628 -0.047467 -0.016474 3C 2pz -0.164850 -0.355596 0.124438 0.292772 -0.063344 0.032919 3C 2px 0.256994 0.428459 -0.291809 -0.338600 -0.225552 0.159336 3C 2py 0.105126 0.071027 -0.026095 -0.047885 0.310483 -0.025760 3C 3pz 0.008817 0.096225 -0.041822 -0.079126 -0.000369 -0.013816 3C 3px 0.033099 -0.235419 0.018045 0.035276 0.192362 -0.093082 3C 3py -0.048187 -0.006685 0.007512 0.025417 -0.056963 0.119840 3C 1dz2 0.082374 0.192494 -0.088005 -0.142299 -0.036644 0.018163 3C 1dxz -0.086585 -0.216450 0.111382 0.177348 0.033036 -0.034851 3C 1dyz -0.050935 -0.047870 0.056280 0.055139 -0.037011 -0.028863 3C 1dx2y2 -0.043942 0.070389 0.019919 0.015204 -0.016092 -0.028832 3C 1dxy 0.035338 -0.130673 0.000469 0.028777 0.003134 -0.020284 3C 2dz2 -0.039021 0.106567 0.023019 -0.020967 0.072074 0.032673 3C 2dxz 0.027769 -0.178287 -0.051448 0.079270 -0.016710 0.033649 3C 2dyz 0.103288 -0.031031 -0.067899 -0.041413 0.150233 0.014644 3C 2dx2y2 0.076264 -0.263588 -0.013207 0.074569 0.136740 -0.018682 3C 2dxy -0.115731 0.082334 0.091840 0.022462 0.109140 -0.022945 3C 1f0 0.060823 0.024648 -0.037339 -0.072887 0.029422 0.025140 3C 1f+1 -0.046308 -0.099510 0.045091 0.072842 0.057847 -0.004772 3C 1f-1 -0.054102 -0.237665 0.053660 0.189231 -0.014234 -0.003817 3C 1f+2 -0.023202 -0.247509 0.029832 0.181746 0.015441 -0.007411 3C 1f-2 0.053339 0.238319 -0.057826 -0.204653 0.061330 0.004183 3C 1f+3 0.064478 -0.038614 -0.061732 -0.003548 -0.046372 0.025286 3C 1f-3 0.023918 -0.156533 -0.015061 0.110918 0.028347 -0.016642 4C 1s 0.000783 0.000139 0.001095 0.000424 -0.001634 -0.001952 4C 2s 0.002730 0.000698 0.003273 0.001344 -0.002674 -0.005617 4C 3s 0.001572 -0.089520 -0.012863 -0.040408 0.030614 0.007605 4C 4s -0.199696 0.512568 -0.068979 0.167049 -0.082283 0.117497 4C 5s -0.317051 0.560306 -0.192959 -0.077524 0.036449 0.948931 4C 1pz 0.009316 -0.024819 -0.000234 0.014057 -0.003734 -0.003501 4C 1px 0.048818 0.049193 0.050516 0.001661 -0.024901 -0.027153 4C 1py 0.021000 0.008980 0.016928 0.005181 -0.000613 -0.002504 4C 2pz 0.295606 0.084079 0.114956 0.057014 0.480289 0.047536 4C 2px -1.106255 -0.374268 -0.693880 -0.745844 0.429971 0.021967 4C 2py -0.220179 -0.111236 -0.185753 -0.227170 0.340094 0.003425 4C 3pz -0.090419 0.764481 -0.018401 0.189266 0.270975 0.342821 4C 3px -0.003849 0.033490 -0.051659 0.332770 -0.669135 -0.014725 4C 3py -0.077749 0.486480 -0.023912 0.244940 -0.130007 0.194090 4C 1dz2 -0.041225 -0.016040 -0.023433 -0.039109 -0.007844 0.005977 4C 1dxz 0.057750 0.031096 0.054172 0.075385 -0.028863 0.010868 4C 1dyz -0.014507 -0.022172 -0.011348 -0.017411 0.055969 -0.018110 4C 1dx2y2 -0.027567 -0.030242 0.000531 -0.005657 0.034113 -0.024133 4C 1dxy 0.069487 0.031245 0.013622 0.025586 0.012491 -0.007511 4C 2dz2 0.195305 0.112028 -0.024581 0.183096 -0.110332 -0.070785 4C 2dxz -0.285005 -0.178565 0.101301 -0.253749 -0.049642 -0.237889 4C 2dyz -0.118471 0.074574 -0.035962 -0.012321 -0.217285 -0.036664 4C 2dx2y2 -0.083719 0.050423 -0.102641 -0.114212 0.127194 0.150332 4C 2dxy 0.005802 -0.028522 0.227338 0.081251 0.025481 0.015161 4C 1f0 0.051415 0.012509 0.001364 0.087608 0.004326 0.026635 4C 1f+1 -0.047115 -0.017908 0.021939 -0.074871 -0.064720 -0.020807 4C 1f-1 -0.119658 -0.027282 -0.063675 -0.072365 -0.016362 -0.020390 4C 1f+2 0.098917 0.043184 0.083104 0.054310 0.003893 0.006782 4C 1f-2 0.229337 0.065589 0.148332 0.117855 0.065128 0.028575 4C 1f+3 0.476697 0.129293 0.291536 0.342206 -0.099263 0.047993 4C 1f-3 0.243051 0.071666 0.155993 0.178375 -0.024452 -0.017648 5C 1s -0.000021 0.002946 -0.000158 -0.000550 -0.001101 -0.001718 5C 2s 0.000200 0.008281 -0.000222 -0.001901 -0.004391 -0.005301 5C 3s -0.045029 0.008475 0.002656 0.016656 0.001750 0.062191 5C 4s 0.244152 -0.479456 0.044831 0.049850 0.268503 -0.213484 5C 5s 0.118233 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0.000653 -0.002956 0.007117 0.008714 30O 1f+3 0.005377 0.007924 -0.000894 -0.011764 -0.005511 0.000738 30O 1f-3 -0.010185 -0.077428 0.017705 0.057150 -0.000850 0.000511 31O 1s 0.007811 -0.008146 0.007142 0.000652 0.003274 -0.002584 31O 2s 0.026562 -0.027400 0.025708 0.003131 0.010235 -0.009365 31O 3s -0.163127 0.161645 -0.234581 -0.078842 -0.054868 0.084701 31O 4s 0.146187 -0.189756 0.571159 0.370821 0.005095 -0.258717 31O 5s -1.216205 1.449531 -0.383135 0.442998 -0.033948 0.455400 31O 1pz 0.047152 -0.078669 0.011132 -0.059533 0.010384 -0.007773 31O 1px 0.017915 -0.064933 -0.026068 -0.049412 -0.010335 0.063814 31O 1py -0.011346 0.060463 0.006731 0.038306 -0.052763 0.010791 31O 2pz -0.358883 0.435359 0.073418 0.369293 -0.064390 0.025232 31O 2px 0.079559 0.062611 -0.001037 -0.027584 0.070633 -0.127555 31O 2py 0.180372 -0.353030 -0.078102 -0.224835 0.176466 -0.003610 31O 3pz 0.064801 0.014006 0.081041 -0.091961 0.071558 -0.051985 31O 3px 0.468371 -0.471956 -0.056717 -0.149940 0.025713 -0.030642 31O 3py -0.090410 0.214828 -0.033535 0.238415 -0.272007 0.218000 31O 1dz2 0.013080 -0.017087 -0.002994 -0.012103 0.003329 -0.002975 31O 1dxz -0.012937 0.007103 0.002232 0.004314 -0.003565 0.003051 31O 1dyz 0.000420 0.009561 0.002475 -0.002740 -0.000491 -0.000915 31O 1dx2y2 -0.012426 0.013178 0.001516 0.002095 0.003331 -0.000819 31O 1dxy 0.002876 -0.005307 -0.000424 0.003956 0.008197 -0.004437 31O 2dz2 -0.115669 0.102126 0.074088 0.115347 0.015032 0.013338 31O 2dxz 0.090437 -0.091379 -0.051130 -0.125227 -0.006817 -0.018881 31O 2dyz 0.184432 -0.211165 -0.078304 -0.163489 0.016014 -0.005722 31O 2dx2y2 0.064151 -0.156421 -0.040043 -0.092200 0.016574 0.024424 31O 2dxy 0.072161 -0.068580 -0.012985 -0.052842 -0.001207 -0.029816 31O 1f0 -0.011295 0.004286 0.004826 0.012844 0.009261 0.001360 31O 1f+1 -0.026381 0.013345 0.011170 0.021117 0.001626 0.001878 31O 1f-1 0.012696 0.004262 -0.011539 -0.010106 -0.000229 -0.005883 31O 1f+2 -0.012068 0.025133 0.005369 0.008591 -0.005307 -0.006411 31O 1f-2 0.002565 -0.003913 -0.003602 -0.002792 0.007842 -0.008142 31O 1f+3 0.006752 -0.004183 -0.005839 -0.011803 -0.005552 -0.000841 31O 1f-3 -0.053949 0.056917 0.019304 0.056609 -0.000835 -0.000970 32O 1s 0.000068 -0.003793 -0.005745 0.002728 0.044211 0.048279 32O 2s 0.001198 -0.014598 -0.021798 0.011695 0.171345 0.189043 32O 3s -0.031621 0.143069 0.210171 -0.136268 -1.740804 -1.958357 32O 4s 0.096348 -0.308497 -0.446510 0.351188 3.832601 4.360157 32O 5s 0.064711 0.166262 0.227877 -0.234362 -1.766708 -1.833671 32O 1pz -0.010530 -0.005676 -0.006795 -0.014569 -0.060017 -0.074437 32O 1px 0.008571 -0.008151 -0.015108 0.053221 0.131055 0.179452 32O 1py -0.011824 0.015854 0.011195 -0.029959 -0.172722 -0.229915 32O 2pz 0.005780 0.005658 0.030770 0.025671 0.297946 0.346584 32O 2px -0.055008 0.040148 0.081997 -0.144453 -0.674652 -0.859632 32O 2py 0.057361 -0.063414 -0.078437 0.114401 0.919815 1.143726 32O 3pz -0.095043 -0.065945 -0.076317 0.010543 0.097241 0.110795 32O 3px -0.053559 0.057317 0.034490 -0.050191 -0.328547 -0.393260 32O 3py 0.043809 -0.008291 -0.012184 -0.114249 -0.092778 -0.108018 32O 1dz2 -0.002695 0.001449 0.006634 -0.001932 -0.023225 -0.026217 32O 1dxz -0.003500 -0.002690 -0.001303 0.002061 -0.011642 -0.011212 32O 1dyz -0.001086 0.000742 -0.004870 0.000661 0.001629 0.000083 32O 1dx2y2 -0.004757 0.002706 0.001661 -0.006164 -0.011209 -0.020176 32O 1dxy 0.001715 -0.004817 0.000142 -0.000188 -0.003501 0.002571 32O 2dz2 0.001311 -0.015777 -0.007652 0.031810 0.300042 0.362559 32O 2dxz 0.014932 -0.036134 -0.038521 0.050413 0.209073 0.275893 32O 2dyz -0.015394 -0.003105 -0.011971 0.003138 0.130264 0.140589 32O 2dx2y2 -0.014044 0.006534 -0.002302 -0.019702 -0.024882 -0.059142 32O 2dxy -0.026668 0.019803 0.046512 -0.047366 -0.372339 -0.435834 32O 1f0 -0.001223 0.002367 0.005999 -0.008900 -0.056965 -0.064826 32O 1f+1 0.001773 -0.002416 -0.008698 0.008039 0.033102 0.038832 32O 1f-1 -0.001178 0.004763 0.005117 -0.006943 -0.070250 -0.085679 32O 1f+2 0.000948 -0.000338 -0.002594 0.005290 0.041954 0.045713 32O 1f-2 0.003285 0.004695 0.006739 -0.005887 -0.035878 -0.040079 32O 1f+3 -0.001860 0.000012 -0.001452 -0.000741 0.021197 0.018251 32O 1f-3 0.000889 -0.013717 -0.002431 0.007540 0.018055 0.034590 33O 1s -0.001805 0.009259 0.002131 0.001663 -0.000818 -0.001061 33O 2s -0.006183 0.032712 0.007731 0.005657 -0.001659 -0.004043 33O 3s 0.034670 -0.268130 -0.016287 -0.080866 0.002003 0.048447 33O 4s 0.039336 0.551004 -0.147748 0.337567 0.031097 -0.216496 33O 5s 0.453228 -0.968982 -0.829439 0.405158 -0.075352 -0.058123 33O 1pz 0.016309 0.002212 0.093164 -0.071023 0.030256 0.025093 33O 1px 0.009209 -0.020354 0.022491 -0.021034 -0.003707 0.029848 33O 1py 0.016884 0.024827 0.130251 -0.085235 -0.014222 0.027468 33O 2pz 0.008014 -0.012738 -0.437061 0.302093 -0.107265 -0.113550 33O 2px -0.128035 0.036256 0.112284 -0.121720 -0.017963 -0.006276 33O 2py -0.018503 -0.054766 -0.529537 0.321810 0.034101 -0.083553 33O 3pz 0.123037 -0.050981 0.325791 -0.356494 0.323096 -0.062729 33O 3px -0.181432 0.220588 0.307103 -0.097620 -0.105178 0.186892 33O 3py -0.108481 0.144514 0.304592 -0.133415 0.165101 0.002435 33O 1dz2 0.000297 0.002572 0.006183 0.006259 -0.000364 -0.000864 33O 1dxz -0.003906 0.000178 -0.003563 -0.005376 -0.003158 0.005596 33O 1dyz 0.005845 0.000848 0.006054 0.000672 -0.004957 0.000913 33O 1dx2y2 -0.005802 -0.000674 -0.008168 0.003854 0.000613 -0.002271 33O 1dxy 0.002178 -0.002907 -0.029586 0.010390 -0.001695 -0.000729 33O 2dz2 -0.042032 0.001261 -0.114688 0.050231 -0.059888 -0.018683 33O 2dxz -0.028633 -0.017812 -0.034365 -0.002702 -0.027241 0.022736 33O 2dyz 0.022460 0.018890 -0.337822 0.181412 -0.010579 -0.020512 33O 2dx2y2 0.018866 -0.006875 0.049453 0.011529 0.037986 -0.008104 33O 2dxy -0.009817 -0.043744 0.232792 -0.161965 -0.040527 0.028887 33O 1f0 -0.013209 -0.006340 0.071747 -0.046412 0.013410 0.008527 33O 1f+1 -0.009752 -0.002940 0.016821 -0.017750 0.004480 0.004488 33O 1f-1 0.003093 0.001253 0.032844 -0.016734 0.002817 0.002253 33O 1f+2 -0.002709 -0.010236 -0.017606 0.009091 0.001915 -0.004010 33O 1f-2 -0.005791 -0.002850 -0.037110 0.019621 -0.004876 0.001403 33O 1f+3 -0.006177 -0.000352 0.004726 -0.007837 -0.000335 0.002392 33O 1f-3 0.013162 0.004317 -0.022814 0.012686 0.008087 -0.008867 34O 1s -0.001737 0.000090 -0.003811 -0.001944 -0.000387 -0.002439 34O 2s -0.006494 0.000824 -0.013078 -0.006989 -0.002054 -0.008933 34O 3s 0.021606 0.009215 0.113762 0.100773 0.019856 0.085424 34O 4s 0.137752 -0.055314 -0.232525 -0.417417 -0.045117 -0.263958 34O 5s 0.494799 -0.125896 -0.188420 -0.284933 0.284361 0.184392 34O 1pz -0.055607 0.089075 -0.003784 0.096112 -0.014330 0.023405 34O 1px -0.011858 0.029613 0.012480 0.024435 -0.020546 -0.017003 34O 1py 0.042006 -0.075822 -0.028034 -0.059161 0.005020 -0.021564 34O 2pz 0.243036 -0.335243 -0.036971 -0.328891 0.045922 -0.063713 34O 2px 0.235512 -0.149010 -0.115067 -0.314152 0.075201 -0.019932 34O 2py -0.160233 0.260841 0.089243 0.179684 -0.042454 0.058378 34O 3pz -0.255530 0.066941 0.036010 0.134623 -0.179072 -0.037440 34O 3px 0.137794 0.197106 -0.003840 0.130492 -0.107358 -0.064095 34O 3py 0.209885 -0.312286 -0.171279 -0.301061 0.245101 0.055320 34O 1dz2 0.005496 0.002142 0.000771 0.004741 0.002613 0.003024 34O 1dxz -0.016451 0.022817 0.003528 0.012268 0.002078 0.000607 34O 1dyz -0.011201 0.001970 0.002549 0.004358 -0.004842 -0.002056 34O 1dx2y2 0.001665 0.000573 0.001011 0.000273 -0.001350 -0.003853 34O 1dxy 0.003426 -0.012272 -0.000610 0.006121 -0.000882 0.001920 34O 2dz2 -0.045777 0.066986 0.028655 0.094431 0.006332 0.020719 34O 2dxz 0.204105 -0.238283 -0.110473 -0.242560 -0.003238 -0.042380 34O 2dyz -0.110690 0.104975 0.047972 0.081244 -0.018654 -0.000408 34O 2dx2y2 -0.021223 0.094195 -0.014640 -0.013925 -0.020037 -0.019543 34O 2dxy -0.053185 0.093968 0.031242 0.044299 -0.007141 0.020553 34O 1f0 0.020202 -0.018377 -0.008257 -0.015025 -0.010115 -0.007578 34O 1f+1 0.027563 -0.016346 -0.011154 -0.021859 -0.000362 -0.001291 34O 1f-1 -0.022870 0.019646 0.016046 0.020574 0.003344 0.001004 34O 1f+2 -0.019499 0.020016 0.004009 0.020020 -0.000981 -0.001037 34O 1f-2 0.006947 -0.028120 0.000882 -0.014433 0.007001 0.002720 34O 1f+3 -0.044722 0.041991 0.013951 0.039381 -0.004173 0.006051 34O 1f-3 0.020522 -0.003093 -0.009021 -0.021632 0.001980 -0.002935 35O 1s -0.002961 -0.004214 -0.007732 -0.001773 -0.008971 -0.006194 35O 2s -0.010187 -0.014611 -0.025876 -0.007404 -0.029975 -0.022207 35O 3s 0.083291 0.118938 0.133126 0.116828 0.201005 0.192488 35O 4s -0.224740 -0.211628 -0.038710 -0.464899 -0.266584 -0.473438 35O 5s 0.293988 -0.209421 1.338080 -0.138665 0.848979 0.515093 35O 1pz -0.038722 0.019511 -0.072408 0.040572 -0.024614 0.054017 35O 1px -0.008494 0.019220 0.019183 -0.025319 -0.029126 -0.069146 35O 1py -0.032036 -0.007961 -0.086481 0.066113 -0.075405 -0.033453 35O 2pz 0.125247 -0.042424 0.290783 -0.114928 0.106777 -0.135998 35O 2px -0.012933 -0.070596 0.217367 -0.140023 0.214370 0.128021 35O 2py 0.049564 -0.008704 0.530740 -0.358723 0.293351 0.082491 35O 3pz -0.084779 0.082995 -0.431254 0.203886 -0.341338 -0.150657 35O 3px -0.095524 -0.139599 0.310388 0.068364 -0.021761 -0.255844 35O 3py 0.036168 -0.062599 -0.092738 0.042743 -0.347636 -0.281302 35O 1dz2 0.004115 0.000826 0.005570 -0.003270 0.007015 0.005784 35O 1dxz -0.001196 -0.001496 -0.017787 -0.002769 -0.003259 -0.001321 35O 1dyz -0.008177 0.000230 0.003507 -0.003358 0.007450 0.005252 35O 1dx2y2 0.002161 0.000414 0.019412 -0.012101 -0.002961 0.002276 35O 1dxy 0.000798 -0.001700 -0.020579 0.004978 -0.005258 -0.002614 35O 2dz2 0.031639 0.025974 0.051300 -0.011226 -0.011180 0.013761 35O 2dxz 0.043961 0.004676 0.076628 -0.029689 0.001643 -0.045974 35O 2dyz -0.000514 -0.011157 0.168831 -0.052614 0.045375 -0.004497 35O 2dx2y2 0.012693 0.022827 -0.195492 0.113422 -0.030977 -0.010872 35O 2dxy -0.011548 -0.048646 0.290281 -0.210934 0.072552 0.014249 35O 1f0 0.013838 0.011115 -0.023497 0.018760 0.006581 -0.002570 35O 1f+1 0.006514 0.002207 -0.072968 0.043565 -0.005214 0.002515 35O 1f-1 0.004836 0.002812 -0.018075 0.008135 0.008776 0.008094 35O 1f+2 0.009285 0.006258 -0.008876 0.001870 0.000967 -0.002344 35O 1f-2 -0.009122 0.000666 -0.030948 0.012324 -0.002648 0.003448 35O 1f+3 0.001885 -0.000159 -0.040969 0.021606 -0.008538 -0.001297 35O 1f-3 -0.010028 -0.003911 0.018836 -0.013630 -0.003984 0.007487 534 535 536 537 538 539 3.76928 3.77072 3.77500 3.78108 3.78476 3.79261 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.013519 -0.009196 0.001858 0.002631 -0.003588 0.004506 0Cu 2s 0.009547 -0.006923 0.001675 0.000824 -0.002543 0.000401 0Cu 3s 0.201446 -0.137739 0.028291 0.037570 -0.053478 0.062501 0Cu 4s -0.285329 0.200213 -0.043439 -0.036012 0.076182 -0.061297 0Cu 5s 0.451867 -0.393944 0.023332 -0.147540 -0.174583 -0.437687 0Cu 6s 0.036663 -0.060908 0.015238 -0.058162 0.035229 -0.102138 0Cu 1pz 0.003857 0.001221 0.002901 -0.001321 0.001572 -0.005853 0Cu 1px 0.000914 0.006211 -0.001654 0.012994 0.000193 0.013345 0Cu 1py 0.003553 -0.005528 -0.002455 0.005033 0.000434 0.000971 0Cu 2pz -0.017499 -0.003152 -0.012282 0.005290 -0.006979 0.024313 0Cu 2px -0.003696 -0.025427 0.006502 -0.052711 -0.001039 -0.055722 0Cu 2py -0.015171 0.022672 0.012259 -0.020439 -0.001978 -0.003950 0Cu 3pz 0.054301 -0.018566 0.032415 -0.010152 0.020021 -0.051111 0Cu 3px 0.007979 0.048477 -0.008060 0.101823 0.003996 0.121594 0Cu 3py 0.040370 -0.048218 -0.052108 0.032065 0.006485 0.010250 0Cu 1dz2 -0.150775 -0.163353 -0.106535 -0.039905 -0.348657 0.044632 0Cu 1dxz 0.242742 0.262658 0.114284 0.087928 -0.167203 -0.027265 0Cu 1dyz -0.012386 0.093974 0.075600 -0.077155 0.211999 0.037675 0Cu 1dx2y2 0.119730 0.095448 0.071632 -0.158762 -0.280237 -0.017444 0Cu 1dxy 0.137733 -0.136316 -0.086387 0.311131 -0.013361 -0.134737 0Cu 2dz2 0.245387 0.268523 0.176424 0.065401 0.576406 -0.071619 0Cu 2dxz -0.398576 -0.424496 -0.188024 -0.139230 0.276461 0.045580 0Cu 2dyz 0.024183 -0.148546 -0.123356 0.120188 -0.348878 -0.060354 0Cu 2dx2y2 -0.189942 -0.158014 -0.118238 0.253499 0.460998 0.027224 0Cu 2dxy -0.224211 0.223328 0.142306 -0.511808 0.021539 0.220581 0Cu 3dz2 -0.189940 -0.219286 -0.140312 -0.048935 -0.411694 0.045021 0Cu 3dxz 0.340629 0.292204 0.153390 0.062361 -0.214206 -0.040249 0Cu 3dyz -0.027074 0.082725 0.098653 -0.043187 0.319712 0.036549 0Cu 3dx2y2 0.110363 0.143541 0.101406 -0.134767 -0.324319 -0.009772 0Cu 3dxy 0.165728 -0.166242 -0.134148 0.430048 0.017484 -0.172752 0Cu 4pz -0.383471 0.577830 -0.251951 0.093029 -0.121836 0.050256 0Cu 4px -0.073863 0.051690 -0.097933 -0.257523 -0.001479 -0.243924 0Cu 4py -0.291569 0.170925 0.620542 0.364330 -0.057220 -0.159595 0Cu 4dz2 0.103224 0.153021 0.033950 -0.188155 -0.121008 0.261748 0Cu 4dxz 0.089660 -0.185077 -0.090466 -0.198021 0.035961 0.370222 0Cu 4dyz 0.271654 0.349202 0.194223 -0.121768 -0.584533 0.028476 0Cu 4dx2y2 -0.106649 0.085874 0.094560 0.392787 0.106292 -0.543389 0Cu 4dxy 0.003620 0.203037 -0.020996 0.035863 -0.160638 -0.132403 0Cu 1f0 0.000838 0.002378 -0.009636 -0.003360 -0.000159 0.002925 0Cu 1f+1 0.001667 -0.004307 -0.002755 0.001271 0.000272 -0.001274 0Cu 1f-1 0.009815 -0.010175 -0.003773 -0.005316 0.003152 0.001740 0Cu 1f+2 -0.001079 0.007833 -0.005337 -0.000396 -0.001472 -0.002953 0Cu 1f-2 0.003187 -0.002007 -0.007557 -0.004241 -0.000182 0.000513 0Cu 1f+3 0.004418 -0.006243 0.006091 0.004107 -0.000145 -0.004155 0Cu 1f-3 -0.001556 -0.000293 -0.002074 -0.002499 -0.000418 -0.000296 1Cu 1s 0.013461 -0.009306 0.002059 -0.001979 -0.003500 -0.003030 1Cu 2s 0.009870 -0.006430 0.001714 -0.000324 -0.002569 0.000640 1Cu 3s 0.201182 -0.138439 0.031123 -0.027777 -0.052319 -0.040503 1Cu 4s -0.289487 0.194239 -0.045689 0.021856 0.075443 0.030274 1Cu 5s 0.533187 -0.266516 0.007400 0.163856 -0.190363 0.480165 1Cu 6s 0.070418 -0.007018 0.011485 0.060293 0.024265 0.108948 1Cu 1pz -0.000612 0.004176 -0.002622 -0.001670 -0.001405 -0.005984 1Cu 1px 0.005121 0.003179 0.000439 0.013109 -0.000848 0.013406 1Cu 1py -0.006519 0.000620 0.001822 0.005369 -0.000388 0.000777 1Cu 2pz 0.004849 -0.017856 0.011187 0.006737 0.006268 0.024894 1Cu 2px -0.020946 -0.012887 -0.001565 -0.053185 0.003737 -0.056058 1Cu 2py 0.027019 -0.003015 -0.009685 -0.022090 0.001794 -0.003153 1Cu 3pz -0.039863 0.042629 -0.030721 -0.013404 -0.018160 -0.052694 1Cu 3px 0.039219 0.024603 -0.001567 0.102582 -0.009481 0.122980 1Cu 3py -0.061543 0.012797 0.047803 0.038898 -0.006232 0.008556 1Cu 1dz2 0.074925 0.201795 -0.101348 0.028920 -0.349785 -0.060278 1Cu 1dxz -0.134680 -0.340436 0.109730 -0.081217 -0.151890 0.017461 1Cu 1dyz -0.086095 -0.026352 0.063723 0.084762 0.213548 -0.030335 1Cu 1dx2y2 -0.042595 -0.165435 0.049018 0.165993 -0.271913 0.012743 1Cu 1dxy 0.180070 -0.059403 -0.050422 -0.320807 -0.018477 0.136851 1Cu 2dz2 -0.124303 -0.329494 0.167919 -0.047217 0.578590 0.097414 1Cu 2dxz 0.215014 0.556304 -0.180195 0.128161 0.251450 -0.029537 1Cu 2dyz 0.137622 0.037483 -0.104898 -0.132791 -0.350576 0.048273 1Cu 2dx2y2 0.073904 0.266175 -0.082063 -0.265426 0.447337 -0.019133 1Cu 2dxy -0.294373 0.096132 0.083222 0.527864 0.030173 -0.223927 1Cu 3dz2 0.108379 0.260202 -0.133672 0.035107 -0.417449 -0.062572 1Cu 3dxz -0.119953 -0.445331 0.142921 -0.053751 -0.195286 0.029175 1Cu 3dyz -0.077774 -0.008146 0.090826 0.053641 0.312781 -0.024674 1Cu 3dx2y2 -0.091124 -0.180665 0.080642 0.144734 -0.313925 0.002421 1Cu 3dxy 0.220432 -0.068897 -0.085100 -0.446081 0.007941 0.175881 1Cu 4pz 0.678378 -0.101390 0.250472 0.107052 0.106005 0.055035 1Cu 4px 0.078748 -0.034189 0.124895 -0.248989 0.007326 -0.248767 1Cu 4py 0.300242 -0.158732 -0.652009 0.281699 0.060965 -0.152579 1Cu 4dz2 -0.090616 -0.157186 0.003630 0.195692 -0.108970 -0.264695 1Cu 4dxz 0.217206 0.003722 -0.110016 0.183935 0.037631 -0.361471 1Cu 4dyz -0.207801 -0.419133 0.160572 0.142881 -0.560543 -0.053645 1Cu 4dx2y2 -0.128355 0.061914 0.137059 -0.384210 0.095532 0.531843 1Cu 4dxy -0.181355 -0.090657 -0.025482 -0.040579 -0.152244 0.117042 1Cu 1f0 0.001445 0.001226 0.010014 -0.002223 0.000030 0.003156 1Cu 1f+1 -0.004512 -0.000372 0.002536 0.001475 -0.000143 -0.001453 1Cu 1f-1 -0.013494 0.004200 0.004135 -0.004548 -0.003082 0.001535 1Cu 1f+2 0.007424 0.002525 0.005588 -0.000038 0.001211 -0.003278 1Cu 1f-2 -0.003335 0.001863 0.007913 -0.003255 0.000210 0.000332 1Cu 1f+3 -0.007188 0.001714 -0.006557 0.003338 0.000375 -0.004460 1Cu 1f-3 0.000486 -0.001348 0.002287 -0.002362 0.000392 -0.000530 2C 1s 0.003210 0.006014 0.000976 0.001894 0.005486 -0.001369 2C 2s 0.009555 0.017993 0.002343 0.007747 0.012948 -0.004990 2C 3s -0.161750 -0.264538 0.008431 -0.306886 0.010092 0.140347 2C 4s 0.531929 0.726804 -0.113725 1.324632 -0.341151 -0.547185 2C 5s -0.505353 -1.158841 0.056736 -0.701054 1.253331 0.399762 2C 1pz -0.081472 -0.148987 -0.000751 -0.127272 -0.035892 0.067971 2C 1px -0.020818 -0.048919 -0.022925 -0.041419 -0.005023 -0.013963 2C 1py -0.045522 -0.070693 -0.009684 -0.049169 -0.022978 0.019816 2C 2pz 0.711893 0.502240 -0.092497 0.650527 0.181399 -0.632886 2C 2px -0.709795 0.617745 0.239253 0.439034 -0.119009 0.768550 2C 2py 0.093298 0.722823 0.054538 0.624862 -0.074657 -0.054430 2C 3pz -0.032316 -0.176401 0.020113 -0.057525 0.193885 0.064610 2C 3px -0.017684 0.014150 -0.034038 -0.173750 0.003687 0.011143 2C 3py -0.085691 -0.141882 -0.011765 0.048134 0.292356 -0.011785 2C 1dz2 -0.151470 0.045676 0.022763 0.038329 -0.023753 0.079108 2C 1dxz 0.176240 -0.106363 -0.053894 0.030361 0.008569 -0.166166 2C 1dyz -0.147058 -0.094510 0.009498 -0.137829 -0.016657 0.139324 2C 1dx2y2 -0.113032 0.043750 0.021115 0.076397 0.024844 0.084798 2C 1dxy 0.303433 -0.284487 -0.067963 -0.147072 0.094622 -0.260938 2C 2dz2 0.478087 0.148675 -0.079814 0.189550 0.123225 -0.401973 2C 2dxz -0.357035 0.469702 0.173718 0.211392 -0.031421 0.393329 2C 2dyz 0.282329 0.517759 0.008493 0.455200 0.087066 -0.218626 2C 2dx2y2 -0.043453 -0.139748 -0.014980 -0.131919 -0.077010 0.062507 2C 2dxy -0.265242 0.383856 0.132042 0.173999 -0.075543 0.302744 2C 1f0 0.208476 -0.075110 -0.069372 -0.002117 0.151624 -0.239939 2C 1f+1 -0.145251 0.310173 0.106271 0.198160 0.101336 0.168233 2C 1f-1 0.054573 0.183413 -0.005927 0.109760 -0.011650 -0.089373 2C 1f+2 -0.132186 -0.068273 0.021701 -0.085801 0.019869 0.112190 2C 1f-2 -0.038313 0.027647 0.055070 0.084658 -0.080365 0.152620 2C 1f+3 0.186237 0.062938 0.009327 0.051526 0.067725 -0.051448 2C 1f-3 0.075396 -0.108406 -0.041300 -0.019917 -0.003451 -0.091769 3C 1s 0.001483 0.000909 -0.000118 -0.006954 -0.005570 0.002274 3C 2s 0.005113 0.005445 -0.000396 -0.020734 -0.013011 0.006964 3C 3s -0.187322 -0.310014 -0.002697 0.290733 -0.000252 -0.091274 3C 4s 0.821380 1.448228 -0.008558 -0.728521 0.289728 0.213339 3C 5s -0.353396 -0.859263 0.004677 1.036658 -1.306569 -0.312401 3C 1pz -0.039681 -0.033587 0.002736 0.079402 0.021440 -0.018419 3C 1px -0.003534 -0.044871 0.006561 0.030628 0.017056 -0.041813 3C 1py 0.087420 0.110546 0.016277 -0.182296 -0.041343 0.041304 3C 2pz 0.309195 0.409436 0.496684 -0.695711 0.028810 -0.117840 3C 2px 0.014041 0.562057 -0.991921 -0.092612 0.028151 0.898415 3C 2py -0.515168 -0.711046 -0.062174 0.738596 0.157057 -0.087644 3C 3pz 0.040158 0.063010 -0.013041 0.167264 -0.284077 -0.046653 3C 3px 0.023603 -0.052605 -0.042381 -0.002760 -0.127898 -0.040032 3C 3py 0.029653 0.119454 -0.040429 -0.140605 0.215814 0.041130 3C 1dz2 -0.038320 0.021489 -0.266933 -0.002800 0.040000 0.200587 3C 1dxz 0.002425 -0.077056 0.335401 -0.056567 0.028077 -0.211277 3C 1dyz 0.116177 0.122640 0.183494 -0.194307 -0.003256 -0.043855 3C 1dx2y2 0.033175 -0.077096 0.188421 -0.026314 -0.046795 -0.136232 3C 1dxy 0.000728 0.066398 -0.162197 -0.044282 -0.001962 0.112574 3C 2dz2 0.007003 -0.111144 0.274559 0.061385 -0.013624 -0.214815 3C 2dxz 0.000863 0.204355 -0.268569 -0.100670 -0.049665 0.264798 3C 2dyz -0.317884 -0.319305 -0.295217 0.593962 0.087487 0.049748 3C 2dx2y2 -0.239885 -0.140113 -0.361000 0.437927 0.113478 0.166514 3C 2dxy -0.026555 -0.350854 0.549246 0.190972 0.041567 -0.500312 3C 1f0 -0.083210 -0.050852 -0.197864 0.135990 -0.007715 0.060059 3C 1f+1 0.013886 -0.021347 0.165080 0.069689 0.069545 -0.121191 3C 1f-1 -0.036299 -0.008166 0.007600 0.112690 -0.092138 0.018248 3C 1f+2 -0.065715 -0.016628 -0.028007 0.111578 -0.063200 0.073264 3C 1f-2 -0.021363 -0.130398 0.023666 0.104399 0.037256 -0.145503 3C 1f+3 -0.010519 0.164737 -0.270759 -0.045393 -0.019125 0.240361 3C 1f-3 -0.132871 -0.021163 -0.213147 0.295682 0.152151 0.154365 4C 1s 0.003173 0.010111 0.000770 0.004871 0.005447 -0.002798 4C 2s 0.010445 0.028646 0.002411 0.014764 0.015936 -0.008071 4C 3s -0.036111 -0.074819 -0.024886 -0.026436 -0.256142 0.009950 4C 4s -0.402267 -1.043676 -0.006177 -0.633127 0.633060 0.362790 4C 5s -0.100314 0.195458 -0.028659 0.011246 0.828348 -0.010824 4C 1pz 0.085642 0.077227 0.015262 0.021998 0.064379 -0.038983 4C 1px -0.112894 0.108456 0.021577 0.004457 -0.011726 0.066413 4C 1py -0.002500 0.083136 0.014638 0.057847 -0.005652 -0.010760 4C 2pz 0.241899 0.719590 0.047601 0.998751 -0.155135 -0.198433 4C 2px 0.569683 -0.360059 -0.372621 0.027578 0.068180 -0.645636 4C 2py 0.405450 0.289979 -0.092582 0.310459 0.234779 -0.285250 4C 3pz -0.642776 -1.244204 -0.001412 -0.737592 1.461428 0.451201 4C 3px -0.013785 -0.390798 0.074834 0.253192 0.331061 -0.125517 4C 3py -0.293647 -0.808279 0.032360 -0.573971 0.790449 0.295643 4C 1dz2 -0.001165 -0.038357 -0.000145 -0.055073 0.054838 -0.002395 4C 1dxz -0.066624 0.029733 0.008979 -0.012272 0.029840 0.062919 4C 1dyz 0.021040 -0.064447 -0.025575 0.044532 -0.090502 -0.025147 4C 1dx2y2 0.050845 0.033363 0.000020 -0.013504 0.024041 -0.001193 4C 1dxy -0.015220 0.047094 0.018298 0.033874 -0.036914 0.046097 4C 2dz2 0.192308 -0.394041 -0.101441 -0.190310 -0.033132 -0.268159 4C 2dxz -0.511381 0.276780 0.147127 0.060364 -0.220170 0.533560 4C 2dyz -0.223548 -0.156737 0.050230 -0.420630 0.108111 0.244662 4C 2dx2y2 -0.096640 0.066002 0.031212 0.344036 0.114326 0.004120 4C 2dxy -0.210346 0.045200 0.066309 0.019705 0.085561 0.225744 4C 1f0 0.159504 -0.126055 -0.047540 -0.057288 -0.023665 -0.103669 4C 1f+1 -0.158555 0.133406 0.040203 -0.075178 0.013576 0.113407 4C 1f-1 -0.162799 -0.021204 0.016532 0.008466 -0.098658 0.134400 4C 1f+2 -0.133032 0.112726 0.055885 0.110359 -0.092917 0.130588 4C 1f-2 0.076182 -0.099723 -0.040216 0.030691 -0.118417 -0.141167 4C 1f+3 0.061276 -0.017092 0.042966 -0.146236 0.119619 0.033273 4C 1f-3 -0.045122 0.068479 0.038284 0.143368 -0.116237 0.042092 5C 1s 0.001504 0.002320 0.000687 -0.012058 -0.004831 0.003430 5C 2s 0.006188 0.007531 0.002197 -0.034108 -0.014867 0.009482 5C 3s -0.016477 0.032861 -0.008200 0.103387 0.259917 -0.020449 5C 4s -0.305176 -0.658093 -0.055423 1.161851 -0.687252 -0.360165 5C 5s -0.331602 0.252195 0.022646 0.014875 -0.668814 0.010968 5C 1pz 0.031506 0.032707 0.073203 -0.082057 0.002780 -0.008279 5C 1px -0.005079 0.021755 -0.145988 -0.016766 -0.009698 0.068916 5C 1py -0.019191 0.001348 -0.039477 0.131200 0.057168 -0.026671 5C 2pz 0.126194 0.432096 -0.345895 -0.180930 -0.238012 0.299101 5C 2px 0.509195 0.069298 0.691221 -0.634587 -0.037472 -0.434851 5C 2py -0.531676 -1.070773 0.129390 0.477939 -0.080534 -0.238164 5C 3pz -0.339301 -0.561114 -0.041368 0.627969 -0.686582 -0.131603 5C 3px -0.197503 -0.138163 0.178452 0.754910 -0.532888 -0.317863 5C 3py 0.383546 0.622789 0.043549 -1.332304 1.472862 0.405392 5C 1dz2 -0.003380 0.015736 0.032424 -0.002935 0.045097 -0.038236 5C 1dxz -0.030253 0.017746 -0.051653 0.062201 0.033234 0.025129 5C 1dyz -0.063924 -0.063771 -0.018069 -0.035433 -0.080639 0.035556 5C 1dx2y2 0.039563 0.047923 -0.034919 -0.013664 0.041449 0.040858 5C 1dxy 0.005001 -0.007431 0.049099 -0.068008 -0.009787 -0.023433 5C 2dz2 -0.041047 -0.148712 0.098708 -0.155840 0.066939 0.001667 5C 2dxz -0.162125 -0.202360 -0.051829 0.031552 0.076992 0.093964 5C 2dyz 0.191970 0.436222 -0.270426 -0.141217 0.167825 0.249692 5C 2dx2y2 0.022384 0.283875 -0.331995 -0.069407 -0.151228 0.305053 5C 2dxy 0.254843 0.087512 0.652350 -0.254071 -0.077996 -0.477690 5C 1f0 0.077943 0.042527 -0.029765 -0.133347 0.041027 0.017857 5C 1f+1 0.030399 0.128847 0.091748 0.000700 0.077446 -0.004638 5C 1f-1 0.043204 0.056289 0.153768 -0.025998 0.120444 -0.096263 5C 1f+2 -0.078024 -0.085006 -0.029813 -0.052842 -0.170351 0.038104 5C 1f-2 -0.003940 0.100649 -0.200985 0.044793 0.009444 0.180796 5C 1f+3 -0.094398 0.009149 -0.296981 0.082482 0.065877 0.168372 5C 1f-3 0.058627 0.129861 -0.101694 0.040113 0.058152 0.009638 6C 1s -0.001257 -0.002495 -0.000722 0.011979 -0.004571 -0.003883 6C 2s -0.003651 -0.009333 -0.001866 0.033933 -0.014080 -0.010717 6C 3s -0.033846 0.009286 0.001921 -0.103225 0.260297 0.034690 6C 4s 0.423524 0.539100 0.098968 -1.151919 -0.733127 0.337663 6C 5s -0.381398 0.172871 0.029733 -0.007397 -0.669784 -0.072813 6C 1pz 0.016050 0.044731 -0.060807 -0.088901 -0.005096 -0.005621 6C 1px 0.016745 0.000556 0.148418 -0.000718 0.008405 0.070527 6C 1py 0.009782 -0.020310 0.025080 0.133986 -0.054934 -0.030706 6C 2pz 0.320027 0.306750 0.370939 -0.144182 0.220330 0.294436 6C 2px -0.140515 0.513013 -0.609367 -0.705208 0.024231 -0.437560 6C 2py -0.712447 -0.946985 -0.225638 0.460847 0.123543 -0.229514 6C 3pz -0.334509 -0.531220 -0.043550 0.619166 0.719222 -0.087424 6C 3px -0.007446 -0.215106 -0.262291 0.723281 0.550735 -0.286945 6C 3py 0.335900 0.579497 0.118289 -1.315042 -1.518323 0.321415 6C 1dz2 -0.015344 -0.001204 0.031851 0.005599 0.044711 0.037252 6C 1dxz -0.028519 0.022983 -0.044675 -0.067429 0.033640 -0.024805 6C 1dyz 0.029895 0.084391 -0.019224 0.031985 -0.082875 -0.044193 6C 1dx2y2 -0.023538 -0.055342 -0.037946 0.010289 0.044150 -0.036481 6C 1dxy 0.008116 -0.003524 0.041547 0.072823 -0.008493 0.022519 6C 2dz2 0.117489 0.098295 0.084852 0.165409 0.064204 0.001213 6C 2dxz 0.116508 0.240507 -0.041773 -0.037456 0.069256 -0.093752 6C 2dyz -0.296649 -0.350399 -0.299991 0.113739 0.192694 -0.234282 6C 2dx2y2 -0.240783 -0.140828 -0.351656 0.035641 -0.135403 -0.315557 6C 2dxy 0.021296 -0.293988 0.615949 0.316477 -0.089856 0.476189 6C 1f0 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31O 1dxy 0.001189 -0.001272 -0.017243 -0.004448 -0.005174 -0.001292 31O 2dz2 0.062638 0.107808 -0.112018 -0.029863 -0.139593 -0.063093 31O 2dxz -0.038740 -0.082831 0.172882 0.008783 0.000052 0.100258 31O 2dyz -0.064044 -0.007355 -0.095631 -0.095205 0.027941 -0.079639 31O 2dx2y2 -0.034510 0.063855 -0.174505 -0.063540 -0.093933 -0.138211 31O 2dxy -0.002529 -0.020621 0.017588 -0.004025 0.039981 0.046362 31O 1f0 -0.002289 -0.014364 -0.016417 0.004693 -0.007020 -0.008229 31O 1f+1 -0.004688 0.011911 -0.041969 -0.030749 0.000880 -0.024040 31O 1f-1 0.022492 0.006530 0.035132 0.008630 0.007102 0.022083 31O 1f+2 0.012908 -0.003420 0.044324 0.001929 -0.002005 0.032962 31O 1f-2 0.006526 -0.004525 0.010878 0.010107 0.013478 0.005923 31O 1f+3 -0.000611 0.007899 0.006749 -0.017295 0.012703 0.000602 31O 1f-3 0.008441 -0.013184 0.017732 0.018467 0.000608 0.021783 32O 1s -0.003603 0.001735 0.004776 -0.012893 0.001581 0.013699 32O 2s -0.013386 0.006473 0.019127 -0.051004 0.005798 0.053034 32O 3s 0.128854 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-0.000517 0.009028 0.004962 -0.009984 32O 1dxy 0.001646 -0.005349 0.001671 -0.018067 0.000015 0.005853 32O 2dz2 0.070149 0.129689 0.020480 -0.100534 0.032939 0.077430 32O 2dxz -0.117289 -0.154230 0.070663 -0.100354 0.000217 0.106534 32O 2dyz 0.089439 0.129102 -0.004433 -0.008403 0.011477 0.009101 32O 2dx2y2 -0.065125 -0.056273 0.006260 0.023131 0.010907 -0.031946 32O 2dxy 0.068038 0.038943 -0.054496 0.081850 0.003569 -0.101950 32O 1f0 -0.004678 -0.013866 -0.004420 0.011890 0.000302 -0.014113 32O 1f+1 -0.015205 -0.021377 0.010068 -0.009360 -0.001435 0.013332 32O 1f-1 -0.013821 -0.024042 -0.005131 0.026287 -0.010473 -0.020386 32O 1f+2 -0.000385 0.011583 0.002399 -0.007556 -0.000777 0.007791 32O 1f-2 0.029964 0.032106 -0.013704 0.003024 0.005855 -0.012042 32O 1f+3 -0.011243 -0.003790 0.003655 -0.002781 0.006151 0.000834 32O 1f-3 -0.004527 -0.020217 0.008697 -0.033625 -0.001529 0.021263 33O 1s -0.002912 0.007256 -0.001490 0.003390 0.001932 -0.000687 33O 2s -0.009585 0.027125 -0.005435 0.013607 0.006666 -0.002977 33O 3s 0.062046 -0.244407 0.059114 -0.153162 -0.048479 0.016451 33O 4s -0.110571 0.640239 -0.134116 0.514756 0.053283 -0.080604 33O 5s -0.231882 -1.194288 -0.086453 -0.540900 -0.679848 0.028614 33O 1pz -0.054419 0.010631 0.023508 -0.001460 0.011135 -0.072649 33O 1px -0.092378 0.014175 0.027918 -0.011014 0.003098 -0.092954 33O 1py -0.018660 0.003794 0.046760 -0.050372 0.034973 -0.027548 33O 2pz 0.235751 -0.100533 -0.142073 0.045754 -0.092578 0.299736 33O 2px 0.304673 -0.098220 -0.034983 -0.074021 0.005677 0.246524 33O 2py 0.038307 -0.027111 -0.131191 0.163958 -0.015870 0.069346 33O 3pz -0.002865 0.335832 0.096872 0.180804 -0.114306 -0.219020 33O 3px -0.075742 0.139358 0.010787 0.107134 0.340541 0.026926 33O 3py -0.034068 0.267184 0.102081 0.129132 0.021652 -0.160885 33O 1dz2 -0.016102 0.009031 -0.001328 0.001512 -0.012361 -0.004073 33O 1dxz 0.010331 -0.003903 -0.000409 0.000008 -0.006434 -0.002182 33O 1dyz -0.006903 -0.003277 -0.000226 -0.003490 0.004431 0.006100 33O 1dx2y2 0.011554 -0.004576 -0.001239 -0.002444 -0.012838 0.001550 33O 1dxy 0.005062 0.002625 -0.001406 -0.002613 0.003025 -0.001827 33O 2dz2 0.187687 -0.052945 -0.093476 -0.049975 -0.134545 0.168821 33O 2dxz 0.029854 -0.028711 0.026416 -0.017872 -0.009808 -0.025966 33O 2dyz 0.057450 -0.033590 -0.042551 0.063515 0.083349 0.052591 33O 2dx2y2 -0.147212 0.047485 0.025781 -0.012476 -0.036960 -0.093840 33O 2dxy 0.078806 -0.055492 0.009447 -0.095199 -0.058578 0.070152 33O 1f0 0.001197 -0.007137 -0.001613 0.012918 -0.005307 -0.009723 33O 1f+1 0.025122 0.000171 -0.004336 0.005142 -0.008586 0.002252 33O 1f-1 -0.027849 0.012914 0.007575 -0.004230 -0.011611 -0.021285 33O 1f+2 0.039750 -0.021089 -0.018673 0.012598 -0.013169 0.027718 33O 1f-2 0.022860 -0.000248 -0.008964 0.012662 0.002771 0.011804 33O 1f+3 0.036032 0.001444 -0.002739 0.017534 -0.002870 0.011042 33O 1f-3 -0.026652 0.034593 0.009025 -0.002359 -0.007113 -0.037949 34O 1s -0.000080 0.001215 0.007906 -0.003022 -0.004047 0.000229 34O 2s 0.000701 0.006616 0.027902 -0.011715 -0.014076 0.000767 34O 3s -0.015651 -0.105162 -0.222328 0.124154 0.107399 0.014785 34O 4s 0.145052 0.391720 0.550458 -0.375042 -0.207190 -0.041707 34O 5s -0.285381 -0.325401 -0.743107 0.845186 0.962860 -0.004829 34O 1pz 0.015209 -0.073724 0.017935 0.031651 -0.025210 0.045023 34O 1px -0.008367 0.014550 -0.053412 -0.026678 0.004090 -0.040803 34O 1py -0.049779 -0.020368 -0.092629 -0.064110 0.027578 -0.088270 34O 2pz -0.024232 0.219749 -0.064832 -0.071146 -0.014511 -0.121310 34O 2px 0.004310 0.112411 0.113272 0.022858 0.041022 0.014047 34O 2py 0.193066 0.028960 0.397697 0.189957 -0.152684 0.322361 34O 3pz 0.156963 -0.000986 0.266830 -0.090576 -0.130390 0.109955 34O 3px 0.246219 0.201337 -0.008944 0.068832 0.301608 0.103271 34O 3py -0.287456 -0.199234 -0.340028 0.168151 0.162433 -0.136104 34O 1dz2 0.003165 0.001670 -0.003434 -0.000292 -0.015096 0.000715 34O 1dxz -0.002580 -0.004857 -0.000000 0.005781 0.000538 -0.004611 34O 1dyz 0.004376 0.000989 0.005791 -0.000064 0.004327 0.002785 34O 1dx2y2 0.001692 -0.006453 -0.001839 0.001199 -0.007845 -0.002637 34O 1dxy 0.004398 0.003317 -0.020970 -0.001478 0.003079 -0.001716 34O 2dz2 0.034923 -0.029371 -0.037178 -0.005801 -0.067441 0.006944 34O 2dxz 0.045714 0.122665 0.012304 -0.029996 -0.118858 -0.014924 34O 2dyz 0.009199 -0.025816 0.096845 0.023250 0.045598 0.056314 34O 2dx2y2 0.060878 0.050343 0.136474 0.066489 -0.089522 0.052741 34O 2dxy 0.124442 -0.008692 0.191980 0.122441 -0.108030 0.140959 34O 1f0 0.010404 0.007433 0.007852 -0.015180 -0.003529 0.011524 34O 1f+1 -0.001037 -0.014368 0.038650 0.015827 -0.014362 0.023763 34O 1f-1 -0.002036 0.013911 -0.010408 0.006280 0.014598 -0.006768 34O 1f+2 -0.001081 -0.016012 0.000337 0.018143 -0.005852 -0.003608 34O 1f-2 -0.011483 0.007921 -0.049191 -0.014968 -0.004855 -0.041283 34O 1f+3 0.012301 0.003389 0.025039 0.018350 -0.005310 0.021159 34O 1f-3 -0.000729 -0.012547 0.030124 0.021933 -0.011692 0.007013 35O 1s 0.009796 -0.004699 0.001938 0.002267 0.003970 -0.001817 35O 2s 0.034735 -0.014940 0.007098 0.009458 0.013655 -0.007432 35O 3s -0.270951 0.092293 -0.074117 -0.101734 -0.097112 0.101225 35O 4s 0.652939 -0.112161 0.168559 0.344885 0.137765 -0.309535 35O 5s -1.425870 -0.079483 -0.090946 -0.393239 -0.907186 0.443596 35O 1pz 0.081795 -0.034947 -0.036776 0.076869 0.029456 0.093924 35O 1px -0.039560 0.015424 0.020133 0.043406 -0.027927 -0.066649 35O 1py -0.009790 0.044736 -0.027882 -0.023940 0.014733 0.004455 35O 2pz -0.385777 0.153720 0.135060 -0.226395 -0.151637 -0.321454 35O 2px -0.012997 0.023584 0.005674 -0.091061 -0.039322 0.053221 35O 2py -0.039446 -0.099883 0.101200 0.133216 -0.002763 -0.064534 35O 3pz 0.565687 0.094990 -0.061828 0.428614 0.175085 -0.117533 35O 3px -0.139512 -0.124084 0.043899 0.264512 -0.349414 0.022633 35O 3py 0.324084 0.067773 -0.103060 0.328881 -0.064916 -0.049151 35O 1dz2 -0.004427 0.005567 -0.000661 0.001855 -0.014235 -0.000062 35O 1dxz 0.016794 -0.010008 -0.001725 -0.002566 0.000022 0.003449 35O 1dyz 0.000234 -0.003124 0.001181 -0.006021 0.009651 0.001579 35O 1dx2y2 0.008005 -0.003788 -0.001183 0.004590 -0.006112 0.002727 35O 1dxy -0.001722 -0.005304 -0.002040 -0.007485 -0.004209 -0.001587 35O 2dz2 -0.077590 0.028690 0.014784 -0.045590 -0.101984 -0.034256 35O 2dxz -0.147127 0.092650 0.067346 -0.079865 -0.126663 -0.139445 35O 2dyz -0.175047 0.069690 0.050966 -0.041183 -0.014722 -0.118436 35O 2dx2y2 -0.006389 0.018229 0.006697 -0.109976 -0.110444 0.017794 35O 2dxy 0.034923 -0.058446 0.014922 0.107968 0.061285 -0.006576 35O 1f0 -0.026933 0.021160 0.008931 0.006637 -0.020128 -0.022325 35O 1f+1 0.021344 -0.000343 -0.010512 0.016072 0.005034 0.019009 35O 1f-1 0.000444 0.006034 -0.003354 0.006025 0.004771 0.001792 35O 1f+2 -0.033743 -0.004161 0.014820 -0.003847 -0.002785 -0.025300 35O 1f-2 0.026869 -0.023747 -0.007180 0.004289 -0.000829 0.031775 35O 1f+3 -0.011794 -0.009932 0.000867 -0.020949 0.006410 0.005200 35O 1f-3 0.032034 -0.019271 -0.004510 -0.002466 0.017372 0.027802 540 541 542 543 544 545 3.80715 3.81257 3.86006 3.86499 3.87148 3.88757 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.066041 -0.001496 -0.007729 -0.036694 0.000062 0.001118 0Cu 2s 0.048555 -0.001187 -0.006849 -0.031800 0.000031 0.000880 0Cu 3s 0.987393 -0.022499 -0.117511 -0.556723 0.000900 0.016829 0Cu 4s -1.415942 0.033840 0.179204 0.842460 -0.001058 -0.023988 0Cu 5s 2.337959 -0.074018 -0.425011 -1.932781 -0.005824 0.042463 0Cu 6s 0.101353 -0.020630 0.032874 0.150763 -0.037692 0.003539 0Cu 1pz 0.007193 -0.003499 -0.000150 -0.010965 0.001117 0.011069 0Cu 1px -0.013680 0.001579 0.006006 0.022146 0.000429 0.004275 0Cu 1py 0.007461 0.000245 -0.001298 -0.005698 -0.000044 0.000187 0Cu 2pz -0.030465 0.014467 0.000277 0.045548 -0.004588 -0.044120 0Cu 2px 0.059729 -0.006538 -0.024896 -0.091702 -0.001717 -0.017083 0Cu 2py -0.030452 -0.001006 0.005558 0.024175 0.000129 -0.000543 0Cu 3pz 0.068901 -0.030092 0.003055 -0.096664 0.009386 0.077886 0Cu 3px -0.151838 0.014468 0.052129 0.190245 0.003208 0.030409 0Cu 3py 0.059991 0.000694 -0.013717 -0.057262 0.000113 0.000668 0Cu 1dz2 -0.133374 0.212924 0.050637 0.042091 0.278942 -0.118531 0Cu 1dxz -0.167805 0.072511 0.029659 0.004947 0.132054 0.121541 0Cu 1dyz -0.023423 -0.152431 -0.001162 0.019842 -0.117335 -0.017140 0Cu 1dx2y2 0.220319 0.102849 0.032385 -0.055898 0.197343 0.031537 0Cu 1dxy 0.107413 0.047968 -0.010199 -0.082203 0.035672 -0.023581 0Cu 2dz2 0.214619 -0.332549 -0.090994 -0.063811 -0.478227 0.205228 0Cu 2dxz 0.269959 -0.122575 -0.048733 -0.001503 -0.222653 -0.208424 0Cu 2dyz 0.038791 0.305178 -0.012578 -0.029394 0.183186 0.036669 0Cu 2dx2y2 -0.351927 -0.164605 -0.060364 0.084085 -0.336252 -0.053141 0Cu 2dxy -0.171538 -0.059080 0.010404 0.136644 -0.066747 0.043008 0Cu 3dz2 -0.098110 0.059178 0.084764 -0.008454 0.437611 -0.195695 0Cu 3dxz -0.134785 0.107761 0.024670 -0.063883 0.168729 0.194926 0Cu 3dyz -0.014173 -0.714534 0.064102 -0.002145 0.003595 -0.065363 0Cu 3dx2y2 0.156536 0.059983 0.083032 0.027793 0.287159 0.046624 0Cu 3dxy 0.076644 -0.139703 0.022189 -0.078115 0.112957 -0.049512 0Cu 4pz -0.112752 0.039337 -0.053170 0.197089 -0.023961 -0.080065 0Cu 4px 0.407842 -0.071032 -0.103985 -0.324930 -0.005430 -0.029800 0Cu 4py -0.087512 0.078406 0.053084 0.187944 0.001877 -0.072091 0Cu 4dz2 0.150671 0.078138 -0.046571 -0.140550 -0.170213 -0.106979 0Cu 4dxz 0.250093 -0.055587 -0.040956 -0.256793 -0.034612 0.171080 0Cu 4dyz -0.012397 0.484869 -0.062730 -0.006936 -0.045340 0.091706 0Cu 4dx2y2 -0.552032 0.061887 0.097082 0.486226 -0.128558 0.096418 0Cu 4dxy -0.369669 0.198387 0.020393 0.215871 -0.051079 0.080052 0Cu 1f0 -0.008036 0.001539 -0.001116 -0.001300 -0.003630 0.001138 0Cu 1f+1 0.007758 -0.001257 -0.000919 -0.000896 0.003483 -0.001877 0Cu 1f-1 0.002818 0.002680 0.000076 -0.005154 -0.001371 -0.000944 0Cu 1f+2 0.013885 0.000931 -0.001594 -0.001761 -0.000842 0.002986 0Cu 1f-2 0.006058 -0.008601 -0.000788 -0.003134 0.003431 -0.000441 0Cu 1f+3 0.013576 -0.000400 0.001238 -0.001749 -0.002327 -0.001803 0Cu 1f-3 0.008291 0.002489 0.000516 0.000248 -0.003485 0.001679 1Cu 1s 0.066201 -0.002409 -0.007760 -0.036439 0.000740 -0.000016 1Cu 2s 0.048600 -0.001725 -0.006852 -0.031618 0.000676 0.000026 1Cu 3s 0.989666 -0.035955 -0.117942 -0.552924 0.011284 -0.000190 1Cu 4s -1.418589 0.050378 0.179645 0.836946 -0.017524 -0.000751 1Cu 5s 2.325268 -0.071819 -0.422359 -1.928074 0.049294 0.012962 1Cu 6s 0.099567 0.015929 0.033380 0.152318 0.032136 -0.007600 1Cu 1pz -0.007319 -0.002875 0.000219 0.011151 0.000958 0.011202 1Cu 1px 0.013349 0.000465 -0.005898 -0.022039 0.000993 0.004774 1Cu 1py -0.007457 0.000709 0.001259 0.005578 -0.000048 0.000367 1Cu 2pz 0.030989 0.011838 -0.000542 -0.046299 -0.003923 -0.044633 1Cu 2px -0.058347 -0.001802 0.024447 0.091253 -0.004043 -0.019162 1Cu 2py 0.030420 -0.002915 -0.005398 -0.023686 0.000162 -0.001272 1Cu 3pz -0.070138 -0.024203 -0.002670 0.098101 0.007923 0.078573 1Cu 3px 0.148762 0.003542 -0.051138 -0.189332 0.007949 0.034792 1Cu 3py -0.059872 0.004660 0.013374 0.056287 -0.000106 0.002061 1Cu 1dz2 -0.141080 -0.209951 0.045245 0.040153 -0.281019 0.119233 1Cu 1dxz -0.175954 -0.066416 0.026089 0.003299 -0.134168 -0.126288 1Cu 1dyz -0.018466 0.159209 0.003783 0.020026 0.120325 0.016553 1Cu 1dx2y2 0.210192 -0.119264 0.027950 -0.058241 -0.197501 -0.027476 1Cu 1dxy 0.103702 -0.056176 -0.010925 -0.082279 -0.034809 0.020960 1Cu 2dz2 0.226379 0.328237 -0.082511 -0.059941 0.481624 -0.206356 1Cu 2dxz 0.283549 0.113027 -0.042680 0.001175 0.226073 0.216071 1Cu 2dyz 0.027895 -0.315671 -0.022246 -0.028248 -0.188313 -0.035591 1Cu 2dx2y2 -0.335529 0.190982 -0.053029 0.088256 0.336743 0.046523 1Cu 2dxy -0.166440 0.072581 0.011120 0.137306 0.065325 -0.038441 1Cu 3dz2 -0.096970 -0.058704 0.082783 -0.015855 -0.438630 0.196740 1Cu 3dxz -0.145896 -0.105754 0.019242 -0.064800 -0.170011 -0.198121 1Cu 3dyz 0.018322 0.722327 0.082893 -0.015024 0.002528 0.064036 1Cu 3dx2y2 0.147289 -0.071089 0.078806 0.021888 -0.289806 -0.043652 1Cu 3dxy 0.081679 0.133560 0.025956 -0.083334 -0.112042 0.044561 1Cu 4pz 0.123103 0.026301 0.052360 -0.199777 -0.020293 -0.071964 1Cu 4px -0.401536 -0.046450 0.100913 0.322822 -0.013351 -0.034288 1Cu 4py 0.090371 0.069010 -0.051045 -0.186500 0.003344 -0.070921 1Cu 4dz2 0.154318 -0.096125 -0.044872 -0.124736 0.171106 0.114222 1Cu 4dxz 0.271880 0.038747 -0.043886 -0.249035 0.039084 -0.160607 1Cu 4dyz -0.051498 -0.508697 -0.071374 0.014109 0.033666 -0.088620 1Cu 4dx2y2 -0.579882 -0.029726 0.101630 0.472875 0.117301 -0.113309 1Cu 4dxy -0.391138 -0.186503 0.019292 0.219039 0.042940 -0.085853 1Cu 1f0 0.008056 0.001235 0.001181 0.001138 -0.003624 0.001248 1Cu 1f+1 -0.007774 -0.000955 0.000837 0.001006 0.003470 -0.001898 1Cu 1f-1 -0.002789 0.003034 0.000047 0.005024 -0.001378 -0.001027 1Cu 1f+2 -0.013632 0.001626 0.001676 0.001768 -0.000833 0.002836 1Cu 1f-2 -0.006378 -0.008294 0.000447 0.003429 0.003277 -0.000477 1Cu 1f+3 -0.013507 0.000406 -0.001317 0.001752 -0.002386 -0.001961 1Cu 1f-3 -0.008178 0.002970 -0.000393 -0.000323 -0.003445 0.001624 2C 1s -0.001429 0.000183 0.005282 -0.010870 -0.000648 -0.008003 2C 2s -0.006089 0.000403 0.016047 -0.028972 -0.001772 -0.022340 2C 3s 0.086927 0.000336 -0.129806 0.079711 0.007475 0.039694 2C 4s 0.017656 -0.038119 -0.315784 1.235738 0.057609 1.264537 2C 5s 0.708987 0.046922 -0.686221 -1.072443 -0.076252 -1.061902 2C 1pz 0.054429 0.013780 -0.131599 0.188058 0.011324 0.138095 2C 1px 0.008030 -0.058756 -0.029935 0.047768 0.012366 0.027844 2C 1py 0.018062 -0.014623 -0.069916 0.111943 0.005653 0.088442 2C 2pz -0.110523 -0.115302 -0.104392 0.786533 0.313981 0.803695 2C 2px 0.407065 0.291202 -0.256035 0.166460 -0.828069 0.502806 2C 2py -0.238704 0.047310 0.331243 -0.367789 -0.231405 -0.430236 2C 3pz 0.198038 -0.047669 -0.097359 -0.368995 -0.054914 -0.276762 2C 3px 0.048989 0.153876 0.019142 -0.092172 0.072004 -0.121984 2C 3py 0.067276 0.069448 -0.136409 -0.025711 0.021061 -0.037041 2C 1dz2 -0.026052 0.084417 -0.009255 0.045638 -0.045327 -0.015458 2C 1dxz -0.120842 -0.131940 0.075791 -0.073439 0.077799 -0.121420 2C 1dyz 0.101783 -0.009874 -0.206487 0.304871 -0.060231 0.271871 2C 1dx2y2 0.058217 0.002137 -0.027885 -0.010952 -0.106649 0.050339 2C 1dxy -0.065718 -0.096306 -0.049494 0.167753 0.272097 0.102191 2C 2dz2 -0.147589 -0.204564 0.166721 -0.077470 0.172656 -0.003680 2C 2dxz 0.121187 0.363271 0.038524 -0.153386 -0.299384 -0.043496 2C 2dyz -0.188246 -0.017505 0.320900 -0.295909 -0.052964 -0.196360 2C 2dx2y2 0.140656 -0.025438 -0.170160 0.236976 -0.038207 0.294801 2C 2dxy 0.110320 0.303966 0.013745 0.005687 -0.151796 0.073172 2C 1f0 -0.112246 -0.162050 0.045762 0.010850 0.108443 0.016577 2C 1f+1 -0.040489 0.184212 0.119905 -0.205285 -0.147066 -0.108750 2C 1f-1 -0.090507 -0.056869 0.177260 -0.186977 0.014657 -0.182009 2C 1f+2 0.117107 0.015460 -0.169077 0.224090 -0.023949 0.218945 2C 1f-2 0.062985 0.199294 -0.052517 0.025140 -0.102092 0.080026 2C 1f+3 -0.058816 0.032853 0.117703 -0.213284 -0.013478 -0.134105 2C 1f-3 -0.051034 -0.089926 -0.007021 0.036479 0.048449 0.000042 3C 1s -0.002640 -0.000408 -0.009972 -0.006590 -0.000214 -0.004354 3C 2s -0.008718 -0.002128 -0.028454 -0.016775 -0.000549 -0.011465 3C 3s 0.056697 0.089699 0.158418 0.020048 -0.000834 -0.046548 3C 4s 0.204144 -0.412283 0.863607 0.848900 0.029064 1.042700 3C 5s 0.298816 0.316606 0.157022 -1.163500 0.012831 -0.863464 3C 1pz 0.008787 -0.010673 0.101689 0.060489 -0.000577 0.022309 3C 1px 0.021040 0.063089 0.068096 0.030967 -0.009432 0.018806 3C 1py -0.049084 -0.021035 -0.211733 -0.105727 -0.008407 -0.064598 3C 2pz -0.295239 -0.037445 -0.424442 -0.058742 -0.379486 0.061190 3C 2px -0.091671 -0.361844 -0.214986 -0.112643 0.860531 -0.038988 3C 2py -0.080141 0.193210 -0.536983 -0.590848 0.107940 -0.607146 3C 3pz 0.028160 0.081400 0.106686 -0.088563 0.049324 -0.050155 3C 3px -0.026586 -0.165617 0.044073 -0.045459 -0.073988 -0.026160 3C 3py -0.122063 -0.090258 0.083680 0.343931 -0.007307 0.191251 3C 1dz2 0.021370 -0.047767 -0.063054 -0.064215 0.183566 -0.031346 3C 1dxz -0.032553 0.061576 0.033263 0.057846 -0.227784 0.027450 3C 1dyz -0.079157 0.033229 -0.330025 -0.178114 -0.077678 -0.122944 3C 1dx2y2 0.078646 0.091350 0.082440 0.029987 -0.106329 0.064432 3C 1dxy -0.012223 -0.144083 -0.129784 -0.082121 0.036710 -0.045069 3C 2dz2 -0.052711 0.203144 -0.057340 -0.077317 -0.075212 -0.053665 3C 2dxz -0.132967 -0.234129 -0.246291 -0.105329 0.075013 -0.055724 3C 2dyz 0.118632 -0.057251 0.349001 0.060989 0.151665 -0.031735 3C 2dx2y2 0.079246 -0.185287 0.222638 0.068132 0.161100 0.031925 3C 2dxy 0.105901 0.391158 0.265207 0.094534 -0.316147 0.052051 3C 1f0 0.038182 -0.050638 0.154878 0.057456 0.042671 0.043315 3C 1f+1 0.013773 0.066879 0.107465 0.063985 -0.053549 0.049516 3C 1f-1 -0.010726 -0.090748 0.147937 0.099567 0.039096 0.015617 3C 1f+2 -0.023277 -0.088872 0.032387 0.008028 0.066986 -0.015208 3C 1f-2 0.120621 0.149421 0.285810 0.124227 -0.069336 0.100655 3C 1f+3 -0.079734 -0.173191 -0.175798 -0.071179 0.122234 -0.076978 3C 1f-3 0.118132 -0.152627 0.226314 0.093647 0.146299 0.111250 4C 1s -0.011376 0.000764 0.015916 -0.022487 -0.001350 -0.020197 4C 2s -0.026948 0.002100 0.043877 -0.065373 -0.003590 -0.053519 4C 3s -0.006025 -0.006280 -0.207294 0.454650 0.014033 0.163776 4C 4s 1.076292 -0.073415 -0.631910 0.238512 0.096183 1.443770 4C 5s -0.731900 -0.010609 -0.335619 0.954930 0.052597 0.743823 4C 1pz -0.090886 -0.037527 0.177266 -0.305942 0.009630 -0.277607 4C 1px 0.031257 0.155678 0.014983 -0.045847 -0.088447 -0.038393 4C 1py -0.060476 0.047527 0.143307 -0.254369 -0.033553 -0.239073 4C 2pz 0.220875 0.336898 -0.259009 0.921368 -0.018251 1.203041 4C 2px -0.195303 -1.194183 0.034901 0.209794 0.210633 0.202054 4C 2py 0.198960 -0.317692 -0.377759 0.986274 0.099432 1.201934 4C 3pz 0.687087 0.128538 -1.170617 -0.172124 -0.040687 -0.130375 4C 3px 0.047986 -0.210198 -0.225451 -0.022791 0.112611 0.072916 4C 3py 0.465953 -0.058136 -0.759121 -0.181907 0.010362 -0.081542 4C 1dz2 0.016461 -0.068938 -0.099714 0.157631 0.029763 0.124369 4C 1dxz -0.044431 0.100886 -0.039530 0.050244 -0.044093 0.025053 4C 1dyz 0.128560 -0.010685 -0.148823 0.235763 0.029172 0.265753 4C 1dx2y2 0.097516 -0.009250 0.015925 -0.051913 0.008222 0.018175 4C 1dxy 0.110357 0.060039 -0.046503 0.043386 -0.054529 0.107887 4C 2dz2 -0.168938 -0.037742 0.215004 -0.340933 0.266535 -0.353943 4C 2dxz 0.169375 0.150534 0.131529 -0.385622 -0.474063 -0.260329 4C 2dyz -0.055577 -0.011955 0.180690 -0.592119 -0.092942 -0.598624 4C 2dx2y2 0.162917 0.015375 -0.309172 0.507623 -0.090525 0.620588 4C 2dxy 0.104548 0.144169 -0.094892 0.027444 -0.138380 0.102866 4C 1f0 -0.110281 -0.060927 0.075695 -0.125627 0.076931 -0.178290 4C 1f+1 -0.070498 0.035939 0.098462 -0.167994 -0.074010 -0.256133 4C 1f-1 0.071262 0.025688 -0.133429 0.212440 -0.093669 0.182219 4C 1f+2 0.095105 0.163113 -0.002479 -0.044805 -0.064883 -0.017254 4C 1f-2 -0.057194 0.040763 0.027269 0.069937 0.149165 -0.000630 4C 1f+3 0.037656 0.204673 -0.092453 0.161268 0.152887 0.114908 4C 1f-3 -0.105373 0.203651 0.155547 -0.211415 0.000225 -0.215002 5C 1s -0.011967 -0.000092 -0.025183 -0.011653 -0.000422 -0.012880 5C 2s -0.029011 -0.000537 -0.070866 -0.035040 -0.001074 -0.034185 5C 3s 0.074697 -0.002965 0.393998 0.268503 0.008883 0.130420 5C 4s 0.738599 0.079873 0.745579 0.018750 0.010073 0.660985 5C 5s -1.113820 -0.116358 0.733702 0.837989 -0.007792 0.394141 5C 1pz -0.064050 0.055385 -0.219381 -0.127419 -0.036608 -0.126285 5C 1px -0.037255 -0.148831 -0.155247 -0.099844 0.085640 -0.074026 5C 1py 0.073192 -0.037133 0.293694 0.179361 0.017851 0.160881 5C 2pz 0.189719 -0.570577 0.726755 0.604313 0.109346 0.730473 5C 2px 0.200291 1.031022 0.404912 0.264373 -0.219526 0.344100 5C 2py -0.162492 0.538984 -0.652784 -0.707459 -0.031295 -0.976979 5C 3pz 0.077390 0.075104 0.557153 -0.354723 0.048149 -0.157584 5C 3px 0.119542 0.391536 0.392672 -0.224570 -0.095949 -0.160237 5C 3py -0.111918 -0.215566 -1.006955 0.552270 -0.046277 0.350933 5C 1dz2 -0.094630 0.044336 -0.073590 -0.024038 -0.031995 -0.084107 5C 1dxz -0.035252 -0.031770 0.056015 0.038847 0.049123 -0.010832 5C 1dyz -0.170737 -0.013828 -0.232212 -0.115284 0.020564 -0.167853 5C 1dx2y2 0.069832 -0.069830 -0.139963 -0.087216 0.035527 -0.040562 5C 1dxy -0.018846 0.089425 -0.121979 -0.064631 -0.040410 -0.057474 5C 2dz2 -0.007458 0.072275 -0.161886 -0.077999 -0.056886 -0.010026 5C 2dxz -0.137069 -0.044523 -0.417689 -0.248067 0.035574 -0.265437 5C 2dyz 0.120358 -0.169853 0.276981 0.267827 0.197718 0.222300 5C 2dx2y2 0.021812 -0.175036 0.519723 0.319408 0.234146 0.408601 5C 2dxy 0.041156 0.059657 0.376596 0.344827 -0.496884 0.339816 5C 1f0 -0.032977 0.180865 -0.275723 -0.195117 0.096525 -0.170357 5C 1f+1 -0.124035 -0.141796 -0.232141 -0.070154 -0.087979 -0.134705 5C 1f-1 -0.034130 0.002784 -0.134277 -0.062962 -0.119810 -0.018447 5C 1f+2 -0.057456 -0.159785 -0.077272 -0.042283 -0.088106 -0.031822 5C 1f-2 0.053581 -0.109682 -0.031751 -0.051405 0.141124 0.035289 5C 1f+3 -0.035219 -0.117478 -0.058185 -0.042466 0.119386 -0.062219 5C 1f-3 0.112070 -0.100905 0.143256 0.083075 -0.007207 0.127277 6C 1s -0.012126 0.001119 -0.024978 -0.011351 0.000903 0.013246 6C 2s -0.029478 0.003085 -0.070322 -0.034227 0.002468 0.035280 6C 3s 0.077159 0.003202 0.392184 0.265141 -0.017309 -0.140077 6C 4s 0.746096 -0.184490 0.731799 0.002458 -0.022657 -0.652831 6C 5s -1.102977 0.108043 0.730081 0.826396 -0.025759 -0.420785 6C 1pz 0.069793 0.048286 0.219124 0.123344 -0.040771 -0.130426 6C 1px 0.028004 -0.152403 0.150708 0.102179 0.082901 -0.074986 6C 1py -0.077137 -0.029826 -0.291982 -0.174657 0.025489 0.165960 6C 2pz -0.224605 -0.545481 -0.729262 -0.582851 0.126127 0.742574 6C 2px -0.121681 1.049369 -0.381822 -0.279597 -0.207710 0.356451 6C 2py 0.180048 0.525066 0.649972 0.685350 -0.059706 -0.990165 6C 3pz -0.086112 0.154747 -0.555181 0.350843 0.049754 -0.160013 6C 3px -0.090705 0.445828 -0.389613 0.218963 -0.093061 -0.162368 6C 3py 0.111387 -0.347753 1.004030 -0.544565 -0.050292 0.353785 6C 1dz2 -0.099053 -0.037080 -0.073453 -0.020926 0.032513 0.084469 6C 1dxz -0.031339 0.033771 0.056987 0.036753 -0.050838 0.008813 6C 1dyz -0.169375 0.024345 -0.228937 -0.112709 -0.015376 0.170440 6C 1dx2y2 0.073417 0.069071 -0.137723 -0.088321 -0.033543 0.043089 6C 1dxy -0.024500 -0.086655 -0.123632 -0.061257 0.043319 0.060332 6C 2dz2 -0.010359 -0.064713 -0.165609 -0.077422 0.059225 0.014279 6C 2dxz -0.128732 0.060712 -0.410221 -0.241498 -0.027138 0.270485 6C 2dyz 0.128393 0.171046 0.277620 0.259920 -0.206225 -0.233008 6C 2dx2y2 0.035728 0.157688 0.517394 0.308168 -0.250892 -0.422252 6C 2dxy 0.024093 -0.065983 0.373676 0.348192 0.487905 -0.339196 6C 1f0 0.047802 0.173475 0.279779 0.191902 0.089954 -0.173451 6C 1f+1 0.117344 -0.157087 0.224368 0.066447 -0.092745 -0.138326 6C 1f-1 0.038185 -0.003112 0.134282 0.059792 -0.120215 -0.021860 6C 1f+2 0.046779 -0.159150 0.073370 0.041725 -0.091290 -0.035351 6C 1f-2 -0.063151 -0.106340 0.030506 0.055476 0.141367 0.035384 6C 1f+3 0.025836 -0.121369 0.059428 0.046493 0.118749 -0.062487 6C 1f-3 -0.115010 -0.094255 -0.141162 -0.078737 -0.004138 0.128316 7C 1s -0.011699 -0.001150 0.016078 -0.022371 0.001806 0.020079 7C 2s -0.027857 -0.003463 0.044301 -0.065058 0.004931 0.053257 7C 3s -0.002957 0.015876 -0.208488 0.454654 -0.027062 -0.163949 7C 4s 1.103429 0.088715 -0.643147 0.226755 -0.083041 -1.430871 7C 5s -0.733339 0.164389 -0.340455 0.951686 -0.061180 -0.772965 7C 1pz 0.093313 -0.028614 -0.181266 0.307086 0.004375 -0.279439 7C 1px -0.025102 0.157422 -0.009663 0.036260 -0.087062 -0.032130 7C 1py 0.063430 0.055740 -0.143360 0.250622 -0.040323 -0.237347 7C 2pz -0.204057 0.287916 0.280422 -0.919680 -0.008527 1.218281 7C 2px 0.140729 -1.208183 -0.061271 -0.175680 0.207204 0.186223 7C 2py -0.204894 -0.366883 0.379444 -0.967886 0.127523 1.202443 7C 3pz -0.712988 0.064277 1.172158 0.172069 -0.073232 -0.154107 7C 3px -0.051720 -0.222562 0.219521 0.042965 0.108527 0.074053 7C 3py -0.484140 -0.096617 0.756549 0.188802 -0.011786 -0.095682 7C 1dz2 0.021557 0.075136 -0.098046 0.153488 -0.031442 -0.120903 7C 1dxz -0.047885 -0.096632 -0.043654 0.055781 0.042252 -0.031264 7C 1dyz 0.129757 0.012690 -0.150968 0.234291 -0.034529 -0.264546 7C 1dx2y2 0.097763 0.006372 0.015176 -0.051696 -0.006815 -0.018064 7C 1dxy 0.109189 -0.061025 -0.050116 0.047243 0.052550 -0.111424 7C 2dz2 -0.185564 0.018761 0.221564 -0.349962 -0.264601 0.366738 7C 2dxz 0.189309 -0.177600 0.125854 -0.356889 0.469723 0.242440 7C 2dyz -0.050183 -0.001149 0.187641 -0.587901 0.111526 0.603550 7C 2dx2y2 0.164660 0.004070 -0.312179 0.500867 0.079691 -0.620234 7C 2dxy 0.119164 -0.141701 -0.107287 0.045565 0.134501 -0.122975 7C 1f0 0.106841 -0.059311 -0.072600 0.118074 0.074476 -0.167099 7C 1f+1 0.075088 0.038614 -0.106402 0.172559 -0.079457 -0.268298 7C 1f-1 -0.075667 0.020433 0.135857 -0.215114 -0.089746 0.184802 7C 1f+2 -0.090369 0.166630 0.005377 0.042508 -0.069679 -0.019430 7C 1f-2 0.060749 0.043863 -0.028681 -0.061430 0.147455 -0.009950 7C 1f+3 -0.026541 0.195061 0.100124 -0.163304 0.157931 0.116361 7C 1f-3 0.112651 0.215463 -0.149173 0.201172 -0.001672 -0.208322 8C 1s -0.002678 0.000588 -0.009891 -0.006471 0.000453 0.004546 8C 2s -0.008808 0.002761 -0.028216 -0.016463 0.001177 0.011966 8C 3s 0.057889 -0.095365 0.156734 0.019911 -0.000592 0.045538 8C 4s 0.204639 0.395976 0.858709 0.830234 -0.058783 -1.065235 8C 5s 0.288079 -0.427188 0.161083 -1.141533 0.008206 0.884706 8C 1pz -0.010830 -0.008903 -0.101417 -0.059223 0.002050 0.023986 8C 1px -0.018090 0.065384 -0.066981 -0.031226 -0.007861 0.020007 8C 1py 0.051279 -0.026172 0.210056 0.103630 -0.012337 -0.067809 8C 2pz 0.310312 -0.058351 0.428708 0.053730 -0.370896 0.050403 8C 2px 0.053134 -0.369909 0.198692 0.124185 0.866522 -0.023152 8C 2py 0.074160 0.190676 0.534147 0.583657 0.099671 -0.619146 8C 3pz -0.020456 0.094617 -0.107258 0.085475 0.046016 -0.049430 8C 3px 0.016589 -0.158162 -0.044926 0.046649 -0.076496 -0.029800 8C 3py 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0.197791 34O 1pz 0.009204 -0.090981 -0.028055 -0.035961 -0.043251 0.007824 34O 1px -0.021275 0.039006 -0.029579 -0.042515 -0.052735 0.035657 34O 1py 0.019993 0.047242 0.013572 -0.000913 -0.094856 -0.023810 34O 2pz -0.046723 0.299999 0.088847 0.108225 0.105465 -0.044353 34O 2px -0.213554 0.085424 -0.298347 -0.036892 0.194897 0.208187 34O 2py 0.026659 -0.288735 0.106246 0.046322 0.270782 -0.013474 34O 3pz 0.169987 -0.409208 -0.007612 -0.179256 0.086552 -0.024896 34O 3px 0.224301 0.253647 -0.296236 -0.318222 -0.026920 0.279683 34O 3py -0.269140 0.510982 0.019968 0.315751 -0.154462 -0.114643 34O 1dz2 0.000830 -0.008768 -0.006365 -0.011083 -0.010699 0.008060 34O 1dxz -0.010365 -0.014227 -0.005956 -0.001499 -0.014616 0.003588 34O 1dyz 0.008942 -0.010818 -0.009304 -0.006407 0.011973 0.003741 34O 1dx2y2 0.014557 -0.007460 0.009208 -0.000739 -0.011582 -0.006270 34O 1dxy 0.013926 0.006452 -0.007223 -0.010497 -0.001021 0.007477 34O 2dz2 0.077267 -0.091190 0.046031 -0.019385 -0.081891 -0.044648 34O 2dxz -0.035095 0.127593 0.111533 0.084034 0.033304 -0.055133 34O 2dyz 0.007520 -0.136010 -0.056763 -0.034050 0.070954 0.018925 34O 2dx2y2 -0.097263 -0.117177 -0.060046 -0.024659 0.050879 0.078244 34O 2dxy 0.044969 -0.182682 0.001391 -0.014017 0.096135 -0.012062 34O 1f0 0.026681 0.006085 0.039458 0.016043 0.006843 -0.024216 34O 1f+1 -0.003265 -0.017729 0.004345 0.007575 0.014426 -0.002198 34O 1f-1 0.004624 0.008007 0.000380 0.006019 0.016160 0.006014 34O 1f+2 0.011530 -0.013387 -0.019296 -0.016995 -0.011438 0.006693 34O 1f-2 0.016132 0.041769 -0.008585 -0.012313 -0.016130 -0.001489 34O 1f+3 -0.013069 -0.040530 0.001593 0.005266 0.021478 -0.002130 34O 1f-3 -0.013770 -0.003004 -0.038502 -0.017761 0.003715 0.019668 35O 1s 0.003367 0.009613 -0.003224 0.000936 -0.004573 -0.007816 35O 2s 0.009989 0.033288 -0.009982 -0.000056 -0.016856 -0.023190 35O 3s -0.033938 -0.229600 0.030105 0.106378 0.152658 0.066165 35O 4s -0.005876 0.382399 0.152359 -0.756813 -0.432748 0.360428 35O 5s -1.049857 -1.300480 0.900311 0.322463 0.386031 1.112388 35O 1pz -0.053496 0.058446 0.013523 0.026559 -0.092691 0.006850 35O 1px -0.005955 -0.078495 -0.011158 -0.011355 0.013872 0.028992 35O 1py -0.024815 0.042551 0.013587 -0.020650 0.071022 0.043274 35O 2pz 0.081776 -0.308917 0.036610 -0.121184 0.276220 0.093221 35O 2px -0.251295 -0.024354 0.253081 -0.278232 -0.057726 0.386417 35O 2py -0.077790 -0.266223 0.060617 -0.067787 -0.197723 0.117884 35O 3pz 0.381877 0.448474 -0.127601 -0.376265 -0.151709 0.036816 35O 3px 0.086898 -0.420778 0.122968 -0.298423 0.101547 0.543265 35O 3py 0.178502 0.117724 0.019730 -0.302733 -0.033374 0.278099 35O 1dz2 -0.015356 -0.014813 0.005731 0.003771 -0.012830 0.010593 35O 1dxz -0.014566 0.009358 0.002186 0.001666 -0.007724 -0.002434 35O 1dyz -0.011735 -0.003455 -0.005697 0.011765 0.010342 -0.003356 35O 1dx2y2 0.009591 -0.011537 -0.005404 0.010965 -0.016337 -0.009663 35O 1dxy -0.001833 0.005730 -0.001549 0.006200 0.006733 -0.008240 35O 2dz2 0.045103 -0.121443 -0.023991 0.075508 -0.005678 -0.088763 35O 2dxz -0.024059 -0.161701 0.012963 -0.000981 0.054296 0.023964 35O 2dyz 0.008667 -0.182700 -0.037608 0.066278 0.112806 -0.029280 35O 2dx2y2 -0.074047 0.034627 0.096589 -0.130715 0.005344 0.148548 35O 2dxy -0.104950 -0.102082 0.006101 0.017600 -0.086581 0.064086 35O 1f0 0.011401 -0.014326 -0.014498 0.028046 -0.006229 -0.025503 35O 1f+1 -0.008109 0.041547 -0.003612 0.015367 -0.017638 -0.001477 35O 1f-1 -0.026026 0.011584 0.008159 -0.001831 -0.008556 0.016662 35O 1f+2 0.014584 -0.025315 0.010560 -0.027055 0.003542 0.008636 35O 1f-2 -0.030311 0.026102 0.018469 -0.008721 -0.021344 0.015997 35O 1f+3 -0.014507 0.019602 0.025155 -0.038457 0.017509 0.026532 35O 1f-3 -0.003302 0.022262 -0.004262 0.011366 -0.015184 -0.017805 546 547 548 549 550 551 3.90116 3.90488 3.92086 3.93235 3.93360 3.94000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.004191 -0.002653 0.014938 -0.000552 0.000644 0.001520 0Cu 2s -0.003645 -0.002447 0.012318 -0.000463 0.000612 0.001388 0Cu 3s -0.063623 -0.040509 0.225646 -0.008350 0.009858 0.023191 0Cu 4s 0.096220 0.061380 -0.334879 0.012592 -0.015195 -0.035379 0Cu 5s -0.206533 -0.107695 0.732738 -0.017688 0.021478 0.045503 0Cu 6s 0.027122 0.034424 -0.046922 -0.005781 0.030492 -0.012825 0Cu 1pz 0.018456 -0.000765 0.000452 -0.000218 -0.002298 -0.002432 0Cu 1px 0.008686 -0.000095 -0.003054 0.000159 0.000102 -0.000521 0Cu 1py -0.001462 -0.011096 -0.018965 0.000685 -0.001729 0.006270 0Cu 2pz -0.077059 0.003720 -0.001728 0.000816 0.009137 0.010712 0Cu 2px -0.036215 0.000442 0.012932 -0.000661 -0.000721 0.002271 0Cu 2py 0.006104 0.044124 0.079196 -0.002978 0.007877 -0.024764 0Cu 3pz 0.169490 -0.009549 0.002162 -0.000978 -0.018047 -0.023970 0Cu 3px 0.078700 -0.001521 -0.028837 0.001448 0.002698 -0.003856 0Cu 3py -0.013426 -0.074003 -0.173258 0.007704 -0.017910 0.042016 0Cu 1dz2 -0.158573 0.021067 0.009333 0.154783 0.023698 -0.026796 0Cu 1dxz 0.230919 -0.023562 -0.075146 0.038402 0.007900 0.031490 0Cu 1dyz -0.031336 0.072168 0.091891 -0.049104 0.027586 -0.035246 0Cu 1dx2y2 0.077224 0.078544 0.161926 0.078814 0.011618 -0.035154 0Cu 1dxy -0.045618 -0.206192 -0.276008 0.039215 0.044614 0.123255 0Cu 2dz2 0.273322 -0.036554 -0.016760 -0.270183 -0.043126 0.046899 0Cu 2dxz -0.393706 0.039895 0.124485 -0.067425 -0.013219 -0.053722 0Cu 2dyz 0.062042 -0.124464 -0.157688 0.081173 -0.053376 0.062075 0Cu 2dx2y2 -0.131020 -0.134173 -0.273820 -0.138425 -0.020390 0.060722 0Cu 2dxy 0.078953 0.353391 0.470748 -0.068964 -0.079024 -0.212964 0Cu 3dz2 -0.256383 0.031190 0.029052 0.259618 0.046792 -0.049192 0Cu 3dxz 0.324658 -0.030111 -0.076451 0.055640 0.010479 0.057225 0Cu 3dyz -0.127816 0.118951 0.140414 0.003694 0.067699 -0.062657 0Cu 3dx2y2 0.104928 0.123214 0.198171 0.132324 0.013260 -0.056613 0Cu 3dxy -0.085634 -0.324188 -0.386626 0.086969 0.089821 0.200594 0Cu 4pz -0.385214 -0.113690 -0.029395 -0.013296 0.167792 -0.097071 0Cu 4px -0.164858 0.019693 0.048903 -0.011852 0.063650 -0.054725 0Cu 4py 0.007999 -0.112067 0.275173 -0.020709 -0.141514 -0.059872 0Cu 4dz2 0.045955 0.009959 0.070349 -0.215855 0.059839 0.000495 0Cu 4dxz 0.022446 0.040058 0.074902 0.023486 -0.059444 0.091907 0Cu 4dyz 0.360256 0.097118 -0.007591 -0.507230 -0.026803 0.059923 0Cu 4dx2y2 0.106348 -0.005355 -0.253740 -0.093694 -0.046924 -0.015306 0Cu 4dxy 0.131376 -0.162234 -0.065179 -0.184245 0.092859 0.121974 0Cu 1f0 -0.003770 0.003483 -0.007616 -0.001130 0.002785 -0.002154 0Cu 1f+1 -0.001865 0.000626 -0.000591 0.001114 0.000841 -0.002632 0Cu 1f-1 0.007970 0.005293 -0.007643 0.000954 -0.000201 0.000190 0Cu 1f+2 -0.007305 0.000953 0.000663 0.000808 0.002365 -0.001366 0Cu 1f-2 -0.003040 0.004624 -0.005031 0.000270 0.000676 -0.001754 0Cu 1f+3 0.003860 -0.002617 0.004078 -0.002252 -0.000647 0.001538 0Cu 1f-3 -0.000675 0.002637 0.001109 -0.000676 -0.002317 -0.003120 1Cu 1s -0.003978 0.002111 0.015096 -0.000597 -0.000831 -0.001734 1Cu 2s -0.003441 0.002035 0.012455 -0.000501 -0.000769 -0.001568 1Cu 3s -0.060352 0.032383 0.228051 -0.009026 -0.012692 -0.026420 1Cu 4s 0.091218 -0.049655 -0.338404 0.013617 0.019426 0.040224 1Cu 5s -0.197739 0.084439 0.736838 -0.017903 -0.029452 -0.057293 1Cu 6s 0.025386 -0.034278 -0.049704 -0.007879 -0.030368 0.013415 1Cu 1pz -0.018229 0.000636 -0.000775 0.000306 -0.002586 -0.002659 1Cu 1px -0.008608 0.000522 0.002913 -0.000141 -0.000022 -0.000726 1Cu 1py 0.000595 -0.012398 0.018058 -0.000633 -0.002031 0.006251 1Cu 2pz 0.076163 -0.002151 0.003105 -0.001156 0.010346 0.011671 1Cu 2px 0.035892 -0.002109 -0.012339 0.000596 -0.000203 0.003125 1Cu 2py -0.002653 0.049546 -0.075550 0.002739 0.009123 -0.024678 1Cu 3pz -0.167783 0.003579 -0.005115 0.001451 -0.020782 -0.026186 1Cu 3px -0.078019 0.003883 0.027533 -0.001297 0.001533 -0.005683 1Cu 3py 0.007534 -0.085767 0.166760 -0.007173 -0.020407 0.041792 1Cu 1dz2 -0.161310 -0.009336 0.006994 0.153327 -0.021027 0.025959 1Cu 1dxz 0.228780 0.010639 -0.071800 0.035571 -0.004681 -0.025356 1Cu 1dyz -0.032689 -0.075914 0.084431 -0.048337 -0.030225 0.039338 1Cu 1dx2y2 0.068817 -0.094875 0.156859 0.075786 -0.010330 0.037359 1Cu 1dxy -0.029592 0.226755 -0.261099 0.039113 -0.042182 -0.119921 1Cu 2dz2 0.277842 0.016327 -0.012500 -0.267614 0.038526 -0.045687 1Cu 2dxz -0.389903 -0.017538 0.118676 -0.062513 0.007617 0.043334 1Cu 2dyz 0.064047 0.130198 -0.144517 0.079803 0.057948 -0.069453 1Cu 2dx2y2 -0.116712 0.161710 -0.265183 -0.133216 0.018037 -0.064516 1Cu 2dxy 0.051402 -0.388261 0.445128 -0.068779 0.074816 0.207013 1Cu 3dz2 -0.259343 -0.012930 0.024495 0.257409 -0.042796 0.049779 1Cu 3dxz 0.320447 0.009981 -0.071682 0.051181 -0.005724 -0.049543 1Cu 3dyz -0.129054 -0.118321 0.126951 0.004158 -0.070220 0.072355 1Cu 3dx2y2 0.092580 -0.143683 0.190506 0.128064 -0.010238 0.060247 1Cu 3dxy -0.059877 0.353242 -0.363347 0.087035 -0.085891 -0.193738 1Cu 4pz 0.370190 -0.149366 0.027123 0.012994 0.177748 -0.094182 1Cu 4px 0.164106 0.007863 -0.045057 0.008998 0.068097 -0.052381 1Cu 4py -0.013999 -0.095065 -0.278210 0.027096 -0.139907 -0.060229 1Cu 4dz2 0.045019 -0.019619 0.067636 -0.217189 -0.070136 0.000090 1Cu 4dxz 0.013163 -0.042026 0.072313 0.017998 0.061474 -0.099807 1Cu 4dyz 0.352092 -0.123324 -0.021819 -0.510958 0.010962 -0.070084 1Cu 4dx2y2 0.108744 0.011279 -0.255301 -0.088925 0.046710 0.016341 1Cu 4dxy 0.143011 0.154555 -0.057260 -0.179483 -0.099982 -0.123351 1Cu 1f0 0.003913 0.002710 0.007839 0.001030 0.002869 -0.002113 1Cu 1f+1 0.001920 0.000478 0.000664 -0.001168 0.000870 -0.002710 1Cu 1f-1 -0.007603 0.005454 0.007907 -0.001061 -0.000389 0.000063 1Cu 1f+2 0.007316 0.000387 -0.000514 -0.000855 0.002449 -0.001159 1Cu 1f-2 0.003327 0.004064 0.005327 -0.000329 0.000710 -0.001818 1Cu 1f+3 -0.004093 -0.002002 -0.004183 0.002164 -0.000632 0.001448 1Cu 1f-3 0.000915 0.002639 -0.000963 0.000713 -0.002248 -0.003017 2C 1s -0.000428 0.003856 0.001032 0.002173 0.002828 -0.003260 2C 2s -0.000993 0.009425 0.002125 0.005807 0.008202 -0.008769 2C 3s 0.017077 0.111161 0.025296 -0.033834 -0.066464 0.007757 2C 4s -0.072401 -1.305630 -0.265508 0.007507 0.076876 0.468591 2C 5s -0.537719 0.931487 0.369031 1.024253 0.153328 -0.748577 2C 1pz 0.011083 -0.031703 -0.013527 -0.058343 -0.094017 0.062284 2C 1px -0.024350 -0.006852 0.023578 -0.018467 -0.034231 0.012787 2C 1py 0.005384 -0.017625 -0.002727 0.005604 0.004932 0.025193 2C 2pz 0.010868 -0.786983 0.131966 0.597513 1.081916 -0.049637 2C 2px 0.328681 -0.347955 -1.078934 0.341686 0.666784 0.004278 2C 2py -0.104869 -0.049030 -0.225462 -0.920884 -1.319661 0.365986 2C 3pz -0.130916 0.196936 0.035187 0.149227 -0.120869 -0.169640 2C 3px -0.147856 0.116243 0.263830 -0.014721 -0.094367 -0.044208 2C 3py -0.073542 0.003226 0.067713 0.308197 0.258662 -0.144445 2C 1dz2 -0.020874 0.021566 0.006688 -0.075690 -0.109812 0.053626 2C 1dxz 0.012930 0.053688 0.006107 -0.135846 -0.206688 0.051562 2C 1dyz 0.040267 -0.108237 -0.117782 0.070744 0.133794 0.025560 2C 1dx2y2 0.032399 -0.038446 -0.121786 0.111774 0.176948 -0.032590 2C 1dxy 0.012662 -0.049012 0.181783 0.120292 0.179777 -0.039793 2C 2dz2 -0.004195 -0.077164 0.097466 0.224051 0.372765 -0.120930 2C 2dxz 0.027425 0.014117 -0.180892 -0.008126 0.008619 -0.008926 2C 2dyz 0.026156 -0.100835 -0.108690 0.048887 0.177118 -0.054564 2C 2dx2y2 0.080587 -0.095781 -0.137740 0.247949 0.394327 -0.049292 2C 2dxy 0.020447 -0.062708 0.020167 0.162508 0.282398 -0.058837 2C 1f0 -0.002165 0.008162 0.071369 0.310570 0.431117 -0.115395 2C 1f+1 0.097095 0.063867 -0.124861 0.291678 0.426176 -0.120198 2C 1f-1 -0.104706 0.060820 0.161465 -0.001255 0.002120 -0.057038 2C 1f+2 0.011278 -0.072007 0.000757 0.117149 0.160833 -0.003513 2C 1f-2 0.192640 -0.062219 -0.322056 -0.047743 -0.028629 0.048865 2C 1f+3 0.125739 0.052239 -0.186847 -0.022467 0.012765 -0.026399 2C 1f-3 -0.005097 -0.011746 0.004715 -0.026713 -0.052231 0.026266 3C 1s -0.001440 -0.006760 -0.000085 -0.002127 0.001730 0.004786 3C 2s -0.003939 -0.018261 -0.000752 -0.005559 0.005306 0.013103 3C 3s -0.004025 -0.049840 0.025371 0.025108 -0.072379 0.001319 3C 4s 0.259566 1.651416 -0.156567 0.025785 0.138242 -0.746892 3C 5s 0.277897 -1.335334 0.103913 -1.079345 0.337408 0.804427 3C 1pz 0.012168 0.066785 0.011581 -0.013741 -0.018360 -0.000374 3C 1px -0.010376 0.041040 -0.029595 0.010345 -0.014788 -0.022669 3C 1py -0.030448 -0.088245 -0.013130 -0.061423 0.058138 0.118292 3C 2pz -0.207518 -0.515363 -0.087415 1.109764 -0.265513 -1.452701 3C 2px 0.768064 -0.213426 0.550149 0.046522 -0.025040 -0.216350 3C 2py 0.105268 -1.485496 0.363339 0.701841 -0.391611 -0.657998 3C 3pz 0.094800 -0.018825 0.012913 -0.325838 0.134267 0.312906 3C 3px -0.159243 0.003495 -0.121278 -0.095663 0.056095 0.071116 3C 3py -0.118274 0.393375 -0.083916 0.136746 -0.076725 -0.004732 3C 1dz2 0.116497 -0.064040 0.060732 0.023735 -0.004402 -0.053694 3C 1dxz -0.122215 -0.020922 -0.045260 0.151385 -0.050470 -0.188113 3C 1dyz -0.030739 -0.311618 0.060405 0.137119 -0.019922 -0.131278 3C 1dx2y2 -0.059983 0.177851 -0.052902 -0.173638 0.084854 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-0.134437 -0.049408 -0.196436 -0.202496 -0.027888 4C 4s -0.335171 -0.426999 0.150190 0.359402 0.017707 0.881010 4C 5s -0.083288 -0.315768 -0.292745 0.892728 0.259799 0.558820 4C 1pz 0.001432 0.153157 0.039026 0.068995 0.092336 -0.135781 4C 1px 0.001020 0.024235 -0.028217 0.023089 0.053352 -0.026637 4C 1py -0.013068 0.133855 0.020059 -0.035942 -0.073417 -0.059129 4C 2pz 0.023412 -1.130264 -0.280411 -0.184696 -0.094724 0.618698 4C 2px -0.393629 -0.202155 0.229754 -0.089067 -0.232973 0.142386 4C 2py -0.051370 -0.902253 -0.117134 0.376302 0.732127 0.231095 4C 3pz -0.663997 0.553180 0.289756 1.254179 -0.006034 -0.219082 4C 3px 0.038942 0.001225 -0.126029 0.243209 -0.080896 -0.046062 4C 3py -0.387465 0.358239 0.146300 0.856783 -0.013243 -0.185512 4C 1dz2 -0.012198 -0.078554 0.047249 0.056972 0.051561 0.021201 4C 1dxz 0.062766 -0.002579 -0.111858 0.040252 0.040962 0.007308 4C 1dyz -0.021780 -0.169607 -0.013709 -0.094761 -0.124049 0.114058 4C 1dx2y2 -0.018029 -0.035802 0.011175 0.030383 0.058118 -0.023716 4C 1dxy 0.029802 -0.071758 -0.059105 -0.030506 -0.023350 0.035536 4C 2dz2 0.070042 0.346119 0.216022 0.233611 0.340507 -0.236657 4C 2dxz -0.007974 0.250935 -0.215314 0.059405 0.156401 -0.131728 4C 2dyz -0.073050 0.479859 0.079439 -0.114894 -0.288544 -0.130243 4C 2dx2y2 -0.046406 -0.405372 -0.148264 0.319656 0.388171 0.109289 4C 2dxy 0.058742 -0.055621 -0.111613 0.079703 0.076479 0.025643 4C 1f0 0.092278 0.080158 -0.116733 -0.301497 -0.418288 0.089345 4C 1f+1 -0.138615 0.201864 0.166430 -0.156490 -0.256641 -0.008056 4C 1f-1 0.009040 -0.095291 -0.117563 -0.040160 -0.036570 0.063568 4C 1f+2 -0.072000 -0.045727 0.041919 -0.175027 -0.275480 0.070547 4C 1f-2 -0.066840 -0.019774 0.234648 -0.028906 -0.078109 0.023983 4C 1f+3 0.081357 -0.046459 0.113234 -0.016079 0.031131 -0.005281 4C 1f-3 0.093924 0.141868 -0.013466 0.108973 0.118989 -0.061748 5C 1s -0.004629 -0.017774 -0.001111 -0.005789 -0.000296 0.015430 5C 2s -0.011933 -0.046843 -0.002065 -0.016670 -0.001073 0.040649 5C 3s 0.041492 0.103011 -0.000249 0.203825 0.060975 -0.228634 5C 4s 0.295369 1.372302 0.126644 -0.401835 -0.672029 -0.468250 5C 5s 0.250189 0.859937 -0.354498 -0.866881 -0.416363 -0.101091 5C 1pz -0.032709 -0.238787 0.011810 0.046035 0.014907 0.001911 5C 1px 0.010007 -0.143972 0.014872 -0.006835 0.008399 0.045757 5C 1py 0.048133 0.254799 -0.002692 0.077522 -0.071841 -0.208654 5C 2pz 0.178274 1.449017 0.018772 -0.415666 0.105279 0.148816 5C 2px -0.132820 0.797885 -0.564058 -0.058022 0.080261 -0.129296 5C 2py -0.239374 -1.485766 0.016114 -0.245423 0.096540 0.955849 5C 3pz 0.256749 -0.251241 -0.024331 -0.770141 -0.043220 0.184176 5C 3px 0.359086 -0.238813 0.092274 -0.529127 0.045814 0.135464 5C 3py -0.467400 0.454887 0.020302 1.272332 0.033154 -0.316478 5C 1dz2 -0.030516 -0.125885 -0.039830 0.052856 -0.016890 -0.012438 5C 1dxz 0.026710 0.004692 0.031132 0.024858 -0.017274 -0.053435 5C 1dyz -0.023325 -0.264004 0.016424 -0.112953 0.030805 0.243050 5C 1dx2y2 0.042806 -0.093290 0.066214 0.047018 0.015184 -0.017876 5C 1dxy -0.089478 -0.099291 -0.069996 0.008695 0.014580 0.062396 5C 2dz2 -0.043222 -0.297814 -0.011949 0.406016 -0.096211 -0.406366 5C 2dxz -0.011450 -0.646960 0.194271 0.203942 -0.076064 -0.023327 5C 2dyz 0.132438 0.550743 -0.037651 -0.110175 0.075718 0.039323 5C 2dx2y2 0.221203 0.595743 -0.029339 0.109321 -0.069940 -0.540494 5C 2dxy -0.185085 0.554836 -0.017235 0.008254 0.022679 -0.213055 5C 1f0 -0.003268 -0.246309 -0.084390 -0.050653 0.017923 0.134338 5C 1f+1 -0.043580 -0.187513 0.119007 -0.170010 0.023100 0.266698 5C 1f-1 -0.074385 -0.252234 0.003156 0.341107 -0.096470 -0.422241 5C 1f+2 -0.133104 -0.040379 -0.063148 0.032383 0.001255 0.014191 5C 1f-2 0.140542 -0.028188 0.091404 0.086229 -0.010164 -0.164488 5C 1f+3 -0.055815 -0.114697 -0.177163 0.153796 -0.058915 -0.120572 5C 1f-3 -0.106493 0.346445 -0.209548 -0.166953 0.082365 0.142001 6C 1s -0.002986 0.018140 -0.000100 -0.005811 0.000005 -0.015451 6C 2s -0.007575 0.047754 0.000566 -0.016748 0.000258 -0.040784 6C 3s 0.026607 -0.106602 -0.003734 0.207046 -0.052307 0.232818 6C 4s 0.189613 -1.395681 0.033460 -0.427542 0.659096 0.453328 6C 5s 0.183367 -0.860963 -0.409292 -0.885910 0.387737 0.094198 6C 1pz 0.012708 -0.241060 -0.026319 -0.046499 0.013022 0.003736 6C 1px -0.021124 -0.141076 -0.023799 0.006602 0.009694 0.045137 6C 1py -0.025183 0.257878 0.016690 -0.074484 -0.075197 -0.209013 6C 2pz -0.068912 1.464175 0.075823 0.414611 0.123544 0.146274 6C 2px 0.188163 0.750199 0.617690 0.060524 0.074400 -0.127172 6C 2py 0.124161 -1.498131 -0.104201 0.231995 0.107125 0.944858 6C 3pz -0.277338 -0.230541 0.012451 0.769290 -0.014671 0.200231 6C 3px -0.384859 -0.204132 -0.099495 0.529553 0.058684 0.149061 6C 3py 0.505753 0.416092 0.005558 -1.272526 -0.011354 -0.343581 6C 1dz2 -0.019895 0.130822 -0.031471 0.052058 0.019105 0.011424 6C 1dxz 0.024988 -0.009508 0.031571 0.023925 0.017851 0.055418 6C 1dyz -0.000257 0.263153 0.031495 -0.111240 -0.035971 -0.241264 6C 1dx2y2 0.050438 0.085950 0.072661 0.047048 -0.013615 0.017426 6C 1dxy -0.080550 0.111075 -0.063905 0.009098 -0.014200 -0.065318 6C 2dz2 -0.024848 0.307502 0.012286 0.402924 0.112739 0.402118 6C 2dxz 0.035162 0.630349 0.236304 0.203544 0.082719 0.023777 6C 2dyz 0.087182 -0.561716 -0.074240 -0.110463 -0.079987 -0.032994 6C 2dx2y2 0.172562 -0.613017 -0.065456 0.099973 0.075332 0.537583 6C 2dxy -0.221067 -0.535177 -0.051954 0.012521 -0.022207 0.207938 6C 1f0 -0.015869 -0.253477 0.069861 0.052193 0.018889 0.134168 6C 1f+1 0.026824 -0.179533 -0.128010 0.166058 0.031124 0.263667 6C 1f-1 0.055980 -0.259711 -0.023536 -0.337137 -0.109917 -0.414723 6C 1f+2 0.127643 -0.055188 0.061041 -0.034527 0.001205 0.018255 6C 1f-2 -0.140675 -0.012163 -0.095215 -0.083473 -0.014104 -0.163346 6C 1f+3 0.049188 -0.134203 0.168019 -0.151153 -0.065889 -0.117352 6C 1f-3 0.129585 0.322493 0.233564 0.164288 0.088218 0.145207 7C 1s 0.000946 -0.012001 -0.001081 0.006154 -0.008634 0.003932 7C 2s 0.001359 -0.031719 -0.001707 0.017577 -0.023037 0.009867 7C 3s 0.044593 0.130054 -0.018874 -0.201353 0.195299 0.025846 7C 4s -0.326107 0.444353 0.184445 0.355211 -0.010110 -0.871650 7C 5s -0.061111 0.344086 -0.280700 0.895555 -0.222913 -0.542188 7C 1pz 0.004129 0.154884 -0.019786 -0.073268 0.090460 -0.136538 7C 1px -0.002122 0.018948 0.031821 -0.024994 0.052636 -0.026644 7C 1py 0.019438 0.131045 -0.003555 0.037504 -0.072813 -0.057163 7C 2pz -0.096663 -1.141068 0.215345 0.205392 -0.091556 0.609753 7C 2px 0.381785 -0.217480 -0.240500 0.101901 -0.225469 0.156925 7C 2py -0.010864 -0.903504 0.052590 -0.387984 0.724659 0.217389 7C 3pz 0.696329 0.516764 -0.244548 -1.256962 -0.045662 -0.243228 7C 3px -0.041062 -0.005918 0.124554 -0.250584 -0.087701 -0.050859 7C 3py 0.408498 0.334028 -0.118245 -0.863043 -0.039122 -0.202086 7C 1dz2 -0.010653 0.074201 0.059160 0.059356 -0.050699 -0.021549 7C 1dxz 0.062857 0.006506 -0.109064 0.041302 -0.037978 -0.005504 7C 1dyz -0.015529 0.169898 0.008289 -0.100472 0.120626 -0.114422 7C 1dx2y2 -0.016622 0.036915 0.012015 0.032151 -0.058178 0.024809 7C 1dxy 0.033552 0.074256 -0.051364 -0.031801 0.022840 -0.034233 7C 2dz2 0.046266 -0.372062 0.195193 0.249396 -0.332739 0.240071 7C 2dxz -0.015846 -0.223019 -0.230815 0.070793 -0.161967 0.134143 7C 2dyz -0.104706 -0.473472 0.036677 -0.117567 0.286389 0.123005 7C 2dx2y2 -0.013963 0.413313 -0.121994 0.327686 -0.378983 -0.100170 7C 2dxy 0.067538 0.069897 -0.112499 0.078980 -0.077245 -0.021423 7C 1f0 -0.087419 0.073926 0.124061 0.318659 -0.411394 0.091790 7C 1f+1 0.154131 0.203621 -0.153728 0.159172 -0.252033 0.001352 7C 1f-1 -0.013299 -0.101329 0.105623 0.040619 -0.035325 0.062977 7C 1f+2 0.069079 -0.049473 -0.038609 0.185535 -0.273053 0.075878 7C 1f-2 0.069168 -0.006555 -0.237050 0.032587 -0.077889 0.028382 7C 1f+3 -0.079950 -0.032142 -0.120812 0.018301 0.029014 -0.005255 7C 1f-3 -0.085687 0.145789 0.022403 -0.114542 0.114678 -0.063886 8C 1s -0.000783 0.006866 0.000316 -0.002077 -0.001829 -0.004874 8C 2s -0.002146 0.018583 0.000323 -0.005441 -0.005573 -0.013365 8C 3s -0.002682 0.048414 0.029064 0.024939 0.073345 0.001923 8C 4s 0.129569 -1.658915 -0.259117 0.019876 -0.134121 0.739268 8C 5s 0.397185 1.302304 0.178302 -1.065469 -0.378288 -0.828273 8C 1pz -0.005998 0.068740 -0.006792 0.013824 -0.017737 -0.002013 8C 1px 0.014110 0.038266 0.032167 -0.010356 -0.015642 -0.023330 8C 1py 0.020539 -0.091245 0.009031 0.059894 0.060851 0.119401 8C 2pz 0.166833 -0.548732 0.046101 -1.096297 -0.309874 -1.428341 8C 2px -0.773562 -0.100324 -0.561792 -0.033972 -0.025562 -0.231818 8C 2py -0.207595 -1.454120 -0.462553 -0.691270 -0.419184 -0.656586 8C 3pz -0.098302 -0.008100 -0.012265 0.322831 0.146273 0.312489 8C 3px 0.156381 -0.019228 0.120506 0.090857 0.061819 0.076522 8C 3py 0.151647 0.378511 0.106542 -0.134030 -0.080777 -0.012144 8C 1dz2 0.117476 0.052614 0.064414 0.026440 0.006813 0.061004 8C 1dxz -0.122886 0.030945 -0.045909 0.147031 0.054925 0.177956 8C 1dyz -0.007828 0.311812 0.078046 0.137636 0.025636 0.129974 8C 1dx2y2 -0.068434 -0.169286 -0.062629 -0.171658 -0.091826 -0.212831 8C 1dxy -0.041286 0.068480 -0.034409 0.012297 -0.017768 -0.006516 8C 2dz2 0.071197 0.341643 0.125389 0.299131 0.142572 0.375046 8C 2dxz -0.019313 0.243199 -0.000539 0.250972 0.063251 0.275972 8C 2dyz 0.117286 0.028106 0.102895 0.083358 0.134650 0.171049 8C 2dx2y2 0.063305 -0.021059 0.059713 0.058787 0.093186 0.093667 8C 2dxy -0.154933 -0.016868 -0.096028 0.099413 0.079413 0.127906 8C 1f0 0.054158 0.105694 0.114164 -0.000671 -0.025951 -0.024803 8C 1f+1 -0.025827 0.016803 -0.050330 -0.057902 -0.038381 -0.116675 8C 1f-1 -0.091823 0.222339 -0.129913 0.355053 0.092578 0.389310 8C 1f+2 -0.136086 0.009254 -0.197376 0.120568 0.005488 0.121017 8C 1f-2 0.141566 0.213164 0.218812 -0.020096 -0.015705 -0.060620 8C 1f+3 -0.033276 -0.055880 -0.018531 0.131333 0.053707 0.200823 8C 1f-3 -0.213876 0.023368 -0.224789 -0.291927 -0.117614 -0.469651 9C 1s -0.000442 -0.003766 0.000264 0.002237 -0.002726 0.003259 9C 2s -0.000946 -0.009153 0.000011 0.005997 -0.007961 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-0.019122 -0.007098 0.037771 35O 1f0 -0.008268 0.003040 0.023724 0.027496 -0.016643 0.004223 35O 1f+1 -0.019384 0.004542 0.014202 -0.007893 0.016393 -0.005888 35O 1f-1 -0.012350 -0.011110 0.010329 -0.003973 0.009658 0.004792 35O 1f+2 0.011721 -0.007902 -0.013410 0.009525 -0.006091 0.003173 35O 1f-2 0.010459 -0.015443 0.005006 0.020886 -0.024191 0.016131 35O 1f+3 -0.004692 -0.014018 -0.013534 0.019125 -0.020695 0.009612 35O 1f-3 0.010967 0.011317 0.004688 0.021005 -0.033617 0.000923 552 553 554 555 556 557 3.94512 3.94774 3.97044 4.00286 4.04909 4.10617 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000050 -0.005885 -0.001458 0.000358 -0.012214 -0.000974 0Cu 2s -0.000392 -0.005727 -0.001393 0.000358 -0.013499 -0.000980 0Cu 3s -0.001339 -0.090357 -0.022350 0.005509 -0.190163 -0.015014 0Cu 4s 0.005086 0.142229 0.034504 -0.008759 0.321270 0.023912 0Cu 5s -0.013041 -0.351207 -0.054484 0.021365 -0.686110 -0.052091 0Cu 6s 0.045317 0.101657 0.015823 -0.005026 -0.190702 0.004603 0Cu 1pz -0.003977 0.000905 -0.003404 0.002056 -0.007061 0.006751 0Cu 1px -0.001328 0.004981 -0.001885 0.000777 0.020518 0.002263 0Cu 1py 0.001044 0.000202 -0.001296 -0.000268 0.003664 0.002416 0Cu 2pz 0.016599 -0.003928 0.012832 -0.008208 0.029731 -0.028387 0Cu 2px 0.005696 -0.020633 0.007364 -0.003167 -0.086356 -0.009398 0Cu 2py -0.004440 -0.000639 0.005419 0.001182 -0.014997 -0.010195 0Cu 3pz -0.036435 0.010552 -0.012588 0.013911 -0.065896 0.062722 0Cu 3px -0.013897 0.042821 -0.011227 0.005921 0.188104 0.019744 0Cu 3py 0.010566 -0.000706 -0.010561 -0.002659 0.027579 0.022807 0Cu 1dz2 0.003306 -0.009422 0.042347 -0.066730 0.049704 0.084388 0Cu 1dxz -0.119385 0.083576 -0.186124 0.010602 0.097508 0.013646 0Cu 1dyz -0.139163 0.084002 -0.125463 0.087956 0.000365 0.233387 0Cu 1dx2y2 -0.075587 0.029320 -0.103834 -0.018910 -0.122634 0.036940 0Cu 1dxy -0.038327 0.039550 -0.064843 0.005820 0.016865 0.122028 0Cu 2dz2 0.001671 0.013172 -0.067840 0.124144 -0.087447 -0.158263 0Cu 2dxz 0.202226 -0.139870 0.323956 -0.018800 -0.172742 -0.026773 0Cu 2dyz 0.250377 -0.151041 0.233488 -0.140371 -0.000574 -0.444602 0Cu 2dx2y2 0.128952 -0.052399 0.182520 0.036104 0.216669 -0.070067 0Cu 2dxy 0.071317 -0.071959 0.119389 -0.004035 -0.030401 -0.230046 0Cu 3dz2 -0.057852 0.008609 0.051805 -0.165343 0.055586 0.251932 0Cu 3dxz -0.151759 0.091897 -0.310152 0.026022 0.131825 0.020243 0Cu 3dyz -0.320145 0.185060 -0.279436 -0.009939 -0.003417 0.713955 0Cu 3dx2y2 -0.109831 0.066023 -0.176159 -0.049520 -0.154566 0.105013 0Cu 3dxy -0.105012 0.092880 -0.133773 -0.051568 0.047719 0.336590 0Cu 4pz -0.003722 0.013376 -0.245217 0.004616 0.216013 -0.147138 0Cu 4px 0.004115 -0.058311 -0.039388 -0.003323 -0.457001 -0.042910 0Cu 4py -0.018031 0.020992 -0.032979 -0.007142 -0.001272 -0.041359 0Cu 4dz2 0.000613 -0.011394 -0.106567 0.092397 -0.201661 -0.397277 0Cu 4dxz 0.140983 -0.133507 0.038840 0.009430 -0.329494 0.083763 0Cu 4dyz 0.262913 -0.113470 -0.254785 0.146002 -0.056006 -0.999452 0Cu 4dx2y2 0.084521 0.061676 -0.008740 0.031993 0.571103 -0.109166 0Cu 4dxy 0.104029 -0.013829 -0.110343 0.073817 0.280404 -0.377282 0Cu 1f0 0.001989 -0.000966 -0.000958 -0.000828 -0.003378 -0.006229 0Cu 1f+1 -0.001986 0.001120 0.002725 0.002430 0.001730 0.004474 0Cu 1f-1 -0.000448 0.000357 0.006725 -0.004630 -0.002218 -0.005625 0Cu 1f+2 0.004269 -0.003376 -0.006968 -0.002158 0.003160 -0.006048 0Cu 1f-2 -0.001388 0.000656 0.000311 0.008063 0.000042 0.016452 0Cu 1f+3 -0.002091 0.001104 0.004491 0.000041 0.002470 -0.000349 0Cu 1f-3 0.002448 -0.001496 -0.000404 -0.003731 0.003075 -0.010326 1Cu 1s -0.000160 -0.005814 0.001487 -0.000010 0.012195 -0.001081 1Cu 2s -0.000514 -0.005669 0.001434 0.000009 0.013597 -0.001126 1Cu 3s -0.003059 -0.089279 0.022814 -0.000123 0.190063 -0.016725 1Cu 4s 0.008010 0.140649 -0.035395 -0.000052 -0.322503 0.027021 1Cu 5s -0.019290 -0.349219 0.055823 0.005382 0.710220 -0.059618 1Cu 6s 0.047350 0.105356 -0.019044 -0.004494 0.170266 0.001342 1Cu 1pz 0.003796 -0.000764 -0.003035 0.001946 -0.007364 -0.007545 1Cu 1px 0.001166 -0.004916 -0.001863 0.000925 0.020600 -0.002641 1Cu 1py -0.000817 -0.000103 -0.000830 -0.000270 0.004068 -0.003422 1Cu 2pz -0.015820 0.003323 0.011283 -0.007749 0.030984 0.031809 1Cu 2px -0.005022 0.020361 0.007279 -0.003767 -0.086627 0.011021 1Cu 2py 0.003551 0.000221 0.003460 0.001207 -0.016663 0.014431 1Cu 3pz 0.034692 -0.009148 -0.009140 0.012915 -0.068462 -0.070570 1Cu 3px 0.012556 -0.042250 -0.011098 0.007015 0.187886 -0.023388 1Cu 3py -0.009222 0.001662 -0.006199 -0.002910 0.030892 -0.032187 1Cu 1dz2 0.002435 -0.007204 -0.036780 0.071030 -0.046152 0.078941 1Cu 1dxz -0.120360 0.084821 0.181565 -0.011318 -0.095796 0.024897 1Cu 1dyz -0.135835 0.083678 0.122400 -0.084770 0.005121 0.235649 1Cu 1dx2y2 -0.075464 0.031244 0.104668 0.017985 0.121734 0.037037 1Cu 1dxy -0.044429 0.040509 0.060104 -0.005919 -0.020265 0.131814 1Cu 2dz2 0.003250 0.009212 0.058155 -0.131769 0.081233 -0.148461 1Cu 2dxz 0.203858 -0.141986 -0.316074 0.019973 0.169786 -0.046839 1Cu 2dyz 0.244719 -0.150620 -0.227994 0.134527 -0.009410 -0.448818 1Cu 2dx2y2 0.128716 -0.055720 -0.184016 -0.034649 -0.215413 -0.070486 1Cu 2dxy 0.081901 -0.073657 -0.110938 0.004078 0.036377 -0.247432 1Cu 3dz2 -0.059627 0.012460 -0.043306 0.174703 -0.048507 0.244308 1Cu 3dxz -0.153771 0.093797 0.303785 -0.026878 -0.130384 0.035216 1Cu 3dyz -0.315731 0.185588 0.274490 0.021407 0.018610 0.718143 1Cu 3dx2y2 -0.109156 0.068691 0.177496 0.049497 0.156126 0.107528 1Cu 3dxy -0.114982 0.094749 0.125941 0.054142 -0.050382 0.347898 1Cu 4pz 0.003405 -0.018589 -0.251419 0.007927 0.220734 0.160584 1Cu 4px -0.004323 0.056794 -0.038871 -0.001118 -0.443886 0.047896 1Cu 4py 0.023242 -0.025939 -0.044578 -0.003051 -0.003840 0.070861 1Cu 4dz2 0.000661 -0.009732 0.097510 -0.109075 0.191641 -0.380709 1Cu 4dxz 0.135323 -0.132381 -0.033518 0.000932 0.344153 0.051132 1Cu 4dyz 0.261771 -0.109309 0.235640 -0.193681 0.010744 -0.981243 1Cu 4dx2y2 0.088406 0.061007 0.007672 -0.050036 -0.596966 -0.107210 1Cu 4dxy 0.104431 -0.014440 0.100640 -0.095702 -0.301920 -0.377761 1Cu 1f0 -0.002152 0.000997 -0.000864 -0.000781 -0.003203 0.005667 1Cu 1f+1 0.001853 -0.001093 0.002751 0.002395 0.001731 -0.005013 1Cu 1f-1 0.000339 -0.000265 0.007067 -0.004581 -0.002161 0.004558 1Cu 1f+2 -0.004309 0.003335 -0.006996 -0.002086 0.003338 0.006483 1Cu 1f-2 0.001176 -0.000532 0.000472 0.007798 -0.000186 -0.017339 1Cu 1f+3 0.002147 -0.001076 0.004597 0.000114 0.002507 0.000719 1Cu 1f-3 -0.002597 0.001552 -0.000570 -0.003577 0.003133 0.009943 2C 1s -0.001824 -0.001391 0.002588 -0.001401 -0.001331 0.010033 2C 2s -0.005245 -0.003958 0.006456 -0.004304 -0.003875 0.028286 2C 3s 0.063992 0.001585 0.113660 0.019012 0.000061 -0.294632 2C 4s -0.186153 0.267630 -1.239812 0.156213 0.225691 0.626876 2C 5s -0.750529 -0.017437 1.099261 -0.121211 -0.255614 1.171416 2C 1pz 0.052938 0.066679 -0.039967 0.024542 0.017194 -0.153749 2C 1px 0.033948 0.011221 -0.004073 0.009775 0.006569 -0.032178 2C 1py 0.010615 -0.014880 0.000185 0.017672 0.013857 -0.107447 2C 2pz -0.421169 -0.595551 -0.412562 0.338092 0.438796 0.856576 2C 2px -0.743162 0.020090 -0.274994 -0.964193 -1.116376 -0.022592 2C 2py 0.562974 1.047383 -0.707277 -0.153146 -0.190850 0.046153 2C 3pz -0.149071 0.103200 0.175476 -0.088582 -0.113840 0.277940 2C 3px 0.050367 0.000872 0.036680 0.244108 0.167982 0.104406 2C 3py -0.205545 -0.168611 0.184746 0.014653 0.031228 0.218603 2C 1dz2 0.083483 0.050567 0.001887 0.062838 0.047984 -0.110914 2C 1dxz 0.106939 0.123359 -0.027316 -0.056686 -0.022189 -0.103435 2C 1dyz -0.088750 -0.022400 -0.050629 -0.061514 -0.087982 -0.025691 2C 1dx2y2 -0.130877 -0.072760 0.039433 -0.119147 -0.126087 -0.008195 2C 1dxy -0.024755 -0.160237 0.058394 0.118607 0.177012 0.068436 2C 2dz2 -0.151025 -0.262320 0.015698 0.001348 0.031543 0.196902 2C 2dxz -0.082295 0.063081 -0.059231 0.006879 -0.021613 0.020827 2C 2dyz -0.120865 -0.025470 -0.128317 -0.173519 -0.165510 0.370453 2C 2dx2y2 -0.258466 -0.210114 0.031805 -0.170474 -0.211203 -0.019868 2C 2dxy -0.103083 -0.204950 0.021222 0.286694 0.319475 0.287523 2C 1f0 -0.163243 -0.330164 0.188701 -0.036865 -0.052992 -0.160811 2C 1f+1 -0.240266 -0.258976 0.193549 -0.042333 -0.006201 -0.056004 2C 1f-1 0.080784 -0.087818 0.068140 0.161571 0.158828 0.167813 2C 1f+2 -0.051901 -0.114518 0.013550 0.087011 0.092555 -0.094399 2C 1f-2 -0.162584 0.174655 -0.129097 -0.302436 -0.264643 -0.112861 2C 1f+3 -0.129792 0.100142 -0.029326 -0.301008 -0.285744 0.044674 2C 1f-3 0.021529 0.034552 -0.013460 -0.047273 -0.050394 -0.076623 3C 1s 0.000877 -0.002518 0.001785 -0.002145 0.002315 -0.009664 3C 2s 0.002329 -0.007236 0.003588 -0.006363 0.007351 -0.027084 3C 3s -0.038238 0.064090 0.100267 0.035075 -0.066330 0.275828 3C 4s 0.203839 -0.023641 -0.826066 0.130489 -0.029051 -0.574167 3C 5s 0.539567 -0.590665 0.579467 -0.268506 0.139116 -1.151855 3C 1pz -0.030427 0.005122 0.002334 0.022960 -0.028728 0.091120 3C 1px 0.006389 0.010316 -0.004959 0.009216 -0.012026 0.056312 3C 1py -0.007961 -0.088340 -0.001946 -0.036969 0.046084 -0.144734 3C 2pz 0.774578 0.819555 -0.247059 -0.275191 0.372478 -0.053100 3C 2px -0.505419 0.512420 -0.002375 0.954887 -1.152139 -0.188550 3C 2py 0.140730 0.799174 0.430036 0.214564 -0.311273 0.706292 3C 3pz -0.065949 -0.198364 -0.003772 0.044531 -0.025240 -0.188455 3C 3px 0.141915 -0.149265 0.044863 -0.261109 0.197269 -0.092858 3C 3py -0.180106 0.051255 -0.136794 0.008466 0.014324 0.293608 3C 1dz2 -0.056209 0.080915 0.020930 0.095144 -0.145131 -0.045394 3C 1dxz 0.154889 0.064628 -0.014420 -0.102025 0.151614 0.030680 3C 1dyz 0.061204 0.107500 -0.000178 0.029320 -0.006797 -0.000761 3C 1dx2y2 -0.009386 -0.200391 -0.001238 -0.056676 0.091960 -0.137143 3C 1dxy 0.049150 -0.032031 0.000703 -0.120869 0.096574 -0.015241 3C 2dz2 0.085402 0.360870 0.028406 0.249886 -0.274633 0.106418 3C 2dxz 0.194943 0.169789 -0.031066 -0.261321 0.297373 0.031290 3C 2dyz -0.024938 0.177509 0.106617 0.060029 -0.115736 0.397047 3C 2dx2y2 -0.006905 0.090304 0.043104 -0.085137 0.089435 0.117920 3C 2dxy 0.146987 0.040392 0.003309 -0.034528 0.080035 0.154279 3C 1f0 0.071615 -0.036050 -0.016272 -0.178346 0.174942 0.143817 3C 1f+1 -0.002379 0.091121 -0.023672 0.118725 -0.114569 0.054824 3C 1f-1 -0.299110 -0.181956 0.047299 0.226238 -0.223235 0.132117 3C 1f+2 -0.175766 0.020237 0.064111 0.211524 -0.196447 -0.019785 3C 1f-2 0.126318 -0.063017 -0.055829 -0.173807 0.153116 0.147848 3C 1f+3 -0.071424 -0.115285 0.018482 -0.097602 0.124690 0.042271 3C 1f-3 0.030518 0.353716 -0.031753 0.180875 -0.160412 -0.088761 4C 1s -0.002965 -0.007757 0.011897 -0.003372 -0.002888 0.001728 4C 2s -0.009536 -0.020490 0.030745 -0.008649 -0.007159 0.010641 4C 3s 0.150880 0.110475 -0.069284 0.042501 0.040671 -0.641292 4C 4s -0.381105 0.252771 -0.710716 0.152697 0.087207 2.708010 4C 5s -0.352738 0.099254 -0.390299 0.054582 0.050815 1.630761 4C 1pz -0.045069 -0.101265 0.186174 -0.044847 -0.027838 0.002497 4C 1px -0.033693 -0.023409 0.008441 0.005840 -0.034195 -0.018105 4C 1py 0.026069 0.018374 0.093808 -0.025403 -0.030617 -0.012465 4C 2pz -0.135241 0.475697 -1.369800 0.253563 0.307710 1.533667 4C 2px 0.290517 0.025700 -0.148116 -0.336218 -0.405775 0.065949 4C 2py -0.360296 -0.242793 -0.730483 0.034455 0.024726 0.900724 4C 3pz -0.823691 0.244163 0.638691 0.019616 -0.243348 1.615691 4C 3px -0.111488 0.048219 0.364998 -0.148932 0.304199 0.326577 4C 3py -0.555909 0.160474 0.467889 -0.004474 -0.048623 1.120085 4C 1dz2 0.029168 -0.034493 -0.045550 0.081429 0.073786 -0.119217 4C 1dxz -0.048166 0.016864 0.006662 -0.069147 -0.052273 -0.181630 4C 1dyz 0.038632 0.112604 -0.208991 0.038414 0.043047 0.002052 4C 1dx2y2 -0.041236 -0.009194 -0.023901 -0.020232 -0.016950 0.147871 4C 1dxy -0.032079 0.060171 -0.085858 -0.018714 -0.023867 0.054170 4C 2dz2 -0.171167 -0.400784 0.569080 -0.024759 0.047898 -0.050001 4C 2dxz -0.075662 -0.178168 0.296954 -0.164181 -0.269853 -0.237995 4C 2dyz 0.176326 0.084776 0.360189 -0.023393 -0.067646 0.114028 4C 2dx2y2 -0.232501 -0.176682 -0.274583 0.104408 0.094926 0.356453 4C 2dxy -0.154328 0.055642 -0.102048 -0.211203 -0.240734 0.139947 4C 1f0 0.085222 0.366440 -0.119577 -0.318992 -0.288206 -0.174001 4C 1f+1 0.277870 0.017131 0.153676 0.296869 0.249878 -0.272901 4C 1f-1 0.010246 0.056000 -0.088046 0.008909 -0.000293 -0.027255 4C 1f+2 0.141772 0.178332 -0.154817 0.196333 0.192798 0.387064 4C 1f-2 0.116134 -0.043582 0.013795 0.220364 0.220540 0.088042 4C 1f+3 0.004133 -0.002063 -0.060941 0.156792 0.181777 0.080264 4C 1f-3 -0.082667 -0.123217 0.220007 0.009748 0.055689 -0.289792 5C 1s -0.003459 -0.006031 0.004136 -0.004137 0.004630 -0.001404 5C 2s -0.007663 -0.017619 0.010172 -0.010916 0.011785 -0.009978 5C 3s -0.032968 0.176680 0.017570 0.090695 -0.088523 0.629531 5C 4s 0.459537 -0.175924 -0.458437 -0.010195 -0.063559 -2.687840 5C 5s 0.236595 -0.071517 -0.286318 -0.086023 0.033348 -1.578417 5C 1pz 0.032242 0.023423 0.030905 -0.019598 0.035569 0.008128 5C 1px -0.023676 -0.001515 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-0.001849 31O 1s 0.002943 -0.004420 0.000268 0.006215 -0.005391 -0.014295 31O 2s 0.006940 -0.014081 -0.002730 0.020286 -0.016801 -0.042866 31O 3s -0.003880 0.093835 0.098773 -0.129723 0.082695 0.183194 31O 4s -0.094570 -0.156364 -0.472497 0.140865 0.033669 0.060338 31O 5s -0.577330 0.577952 0.010344 -0.530332 0.618326 2.287186 31O 1pz -0.030065 -0.005768 -0.012216 -0.052675 0.016329 0.052313 31O 1px -0.031270 -0.017776 -0.010149 0.012517 -0.012891 -0.052904 31O 1py 0.019232 -0.043615 0.024133 0.002563 0.001762 -0.093367 31O 2pz 0.002143 0.078266 -0.077833 0.017109 0.121740 0.189223 31O 2px 0.140106 0.000571 0.173118 -0.019561 -0.058862 -0.393675 31O 2py 0.069001 0.062311 0.040637 0.221046 -0.259235 -0.065210 31O 3pz -0.101158 -0.055456 -0.054826 -0.034033 -0.173454 0.306781 31O 3px 0.172806 -0.132766 -0.016241 0.188881 -0.086736 -0.968208 31O 3py -0.060918 0.009321 0.104645 -0.021786 0.234005 -0.193913 31O 1dz2 -0.002056 -0.007993 -0.007762 0.002969 -0.004861 -0.003632 31O 1dxz -0.002149 -0.001430 -0.003743 -0.005466 0.000028 0.014979 31O 1dyz -0.018312 0.011463 -0.010704 -0.012486 0.008875 0.009722 31O 1dx2y2 -0.022712 0.002863 -0.009551 -0.035331 0.026160 -0.006124 31O 1dxy 0.010862 -0.009066 0.003890 0.021587 -0.015529 -0.022091 31O 2dz2 -0.007124 0.035087 -0.020223 -0.009532 0.025347 -0.053884 31O 2dxz 0.032733 -0.013926 0.045072 -0.054892 -0.006494 -0.185147 31O 2dyz 0.064268 -0.053808 0.034128 0.137159 -0.143018 -0.111095 31O 2dx2y2 0.036830 -0.042428 -0.026482 0.160554 -0.146840 0.103842 31O 2dxy -0.047612 -0.009022 -0.040014 -0.075093 0.089264 0.118280 31O 1f0 -0.003922 -0.028384 0.008686 0.022113 -0.026116 -0.029448 31O 1f+1 -0.001902 0.015029 0.006555 -0.003574 -0.001049 0.012672 31O 1f-1 -0.001746 0.006693 0.003611 -0.012502 0.020235 -0.015448 31O 1f+2 0.014089 0.022184 0.013463 -0.030951 0.019768 -0.022401 31O 1f-2 -0.002010 -0.006381 -0.004082 0.007848 -0.006221 0.038323 31O 1f+3 -0.028049 0.001984 -0.001714 -0.037696 0.035082 0.016401 31O 1f-3 0.004826 -0.011739 0.002921 0.000421 0.002689 0.002064 32O 1s -0.000118 0.000555 0.000721 0.000046 -0.003822 -0.000085 32O 2s -0.000488 0.001768 0.003225 0.000242 -0.012340 -0.000253 32O 3s 0.005334 -0.013693 -0.043445 -0.003766 0.095201 0.000510 32O 4s -0.010214 0.011837 0.107840 0.010667 -0.105259 -0.000623 32O 5s -0.005346 0.049461 0.029460 -0.002726 -0.113853 0.024008 32O 1pz 0.269996 -0.161689 -0.357013 0.049669 -0.012782 0.083435 32O 1px 0.100598 -0.075914 -0.125247 0.019848 0.082520 0.030435 32O 1py -0.002345 0.004358 -0.001960 -0.004812 0.003636 -0.005528 32O 2pz -1.199942 0.736940 1.597463 -0.231315 -0.019819 -0.401234 32O 2px -0.441058 0.296782 0.550045 -0.090337 -0.153729 -0.151755 32O 2py 0.016706 -0.014340 0.012924 0.015318 -0.019103 0.019732 32O 3pz 0.112840 -0.051174 -0.029628 -0.022048 -0.016612 -0.055210 32O 3px 0.039618 -0.025263 -0.019416 -0.006974 -0.032354 -0.014904 32O 3py -0.002125 0.039793 0.017424 -0.001784 -0.167960 0.017043 32O 1dz2 0.010405 -0.007081 -0.018490 0.001967 0.005701 -0.004652 32O 1dxz -0.011702 0.006109 0.021326 -0.004823 0.007718 0.001993 32O 1dyz 0.010589 -0.006873 -0.011146 0.001482 0.003694 -0.006378 32O 1dx2y2 -0.004008 0.005105 0.006398 -0.002906 -0.016819 -0.000555 32O 1dxy 0.003751 -0.001012 -0.004550 0.001250 -0.010839 -0.000648 32O 2dz2 -0.244533 0.150912 0.322976 -0.046276 0.003798 -0.103158 32O 2dxz 0.310681 -0.194538 -0.376208 0.053028 0.038994 0.123597 32O 2dyz -0.467099 0.289845 0.625119 -0.091611 -0.016844 -0.175818 32O 2dx2y2 0.123545 -0.071779 -0.158931 0.017798 -0.035966 0.044208 32O 2dxy -0.177796 0.114085 0.224159 -0.036974 -0.038451 -0.068946 32O 1f0 0.027203 -0.015560 -0.035737 0.004075 -0.004243 0.009414 32O 1f+1 0.031074 -0.020948 -0.036905 0.005664 0.006566 0.019998 32O 1f-1 0.061579 -0.037857 -0.079970 0.010444 -0.001117 0.023511 32O 1f+2 -0.002168 0.000396 0.001268 0.000934 -0.003073 -0.009108 32O 1f-2 -0.095116 0.058846 0.119494 -0.014757 -0.010143 -0.032470 32O 1f+3 0.007254 -0.003270 -0.008486 -0.000377 -0.016829 0.004819 32O 1f-3 0.050251 -0.030328 -0.064117 0.009091 -0.001223 0.018973 33O 1s -0.003127 -0.001178 0.003261 -0.003746 -0.001788 0.014023 33O 2s -0.009969 -0.005176 0.008488 -0.011222 -0.004294 0.041000 33O 3s 0.058077 0.066810 0.028329 0.045102 -0.019663 -0.157566 33O 4s -0.080457 -0.195022 -0.485130 0.082122 0.277437 -0.140445 33O 5s 0.831614 -0.145232 -0.156315 0.368934 0.254385 -2.010010 33O 1pz -0.011331 0.031597 -0.031164 -0.001771 -0.024029 -0.061403 33O 1px -0.033843 0.004692 0.024347 -0.021451 -0.009156 0.067744 33O 1py -0.052951 0.000568 -0.010801 0.039504 0.002867 -0.010210 33O 2pz 0.044680 -0.097222 -0.171372 0.264758 0.333545 -0.272438 33O 2px -0.053023 0.066636 0.218350 0.013175 -0.066068 0.354162 33O 2py 0.132038 0.018768 0.001291 -0.006515 0.086629 -0.021795 33O 3pz -0.003133 0.033803 -0.576458 0.052792 -0.178595 -0.297974 33O 3px -0.324840 0.158857 0.271985 -0.185448 -0.056117 0.886603 33O 3py -0.145197 -0.015221 -0.268673 -0.040006 -0.082460 0.190106 33O 1dz2 0.017617 -0.002814 -0.004718 -0.034896 -0.023808 0.014175 33O 1dxz -0.001878 0.007635 -0.010900 0.015218 0.007810 -0.026100 33O 1dyz 0.002736 -0.002521 0.000413 -0.004454 -0.005123 0.005479 33O 1dx2y2 -0.002939 0.006942 0.010277 0.009695 0.015315 0.005331 33O 1dxy -0.007182 0.006765 0.000004 0.017837 0.013633 -0.011575 33O 2dz2 -0.027343 0.025197 0.028423 0.159404 0.151873 -0.059174 33O 2dxz -0.013559 0.026207 0.093957 -0.100881 -0.108364 0.238578 33O 2dyz 0.050428 0.010050 0.072040 0.071342 0.073656 -0.059682 33O 2dx2y2 0.045196 -0.061697 -0.110435 -0.095822 -0.063010 -0.130145 33O 2dxy -0.034511 -0.002825 -0.011197 -0.021624 -0.057984 0.029833 33O 1f0 -0.002156 0.020936 0.011021 0.000784 0.006378 -0.002748 33O 1f+1 -0.023755 0.010752 0.017184 0.027444 0.023781 -0.000990 33O 1f-1 -0.010307 -0.005953 -0.021940 0.006306 0.011408 -0.039621 33O 1f+2 0.007021 -0.009263 -0.001675 0.001749 0.006390 -0.024792 33O 1f-2 -0.005285 0.008792 0.002419 0.013502 0.023066 0.010348 33O 1f+3 0.011745 0.043338 0.018421 0.025748 0.023106 -0.019164 33O 1f-3 0.001979 0.004663 0.013190 -0.003930 -0.012540 -0.015866 34O 1s 0.001423 -0.003068 0.004925 -0.003499 0.002135 -0.015594 34O 2s 0.003971 -0.010554 0.016064 -0.010379 0.005642 -0.046624 34O 3s -0.012770 0.083847 -0.083880 0.039708 0.001240 0.207251 34O 4s 0.019748 -0.200683 -0.073394 0.086002 -0.196707 -0.003744 34O 5s -0.550699 0.484368 -0.331581 0.309986 -0.380145 2.211593 34O 1pz 0.010062 -0.043382 0.022716 0.034374 -0.004473 0.022674 34O 1px -0.004193 0.023577 -0.024865 0.025676 0.015504 0.110173 34O 1py -0.047637 0.010650 0.013124 0.005051 -0.025054 -0.034969 34O 2pz 0.014926 0.096734 -0.075056 -0.017448 -0.042986 -0.099167 34O 2px -0.068570 -0.016323 -0.154912 0.094829 -0.233736 0.386718 34O 2py 0.071632 0.022049 0.013812 -0.219053 0.263982 -0.021332 34O 3pz 0.162274 -0.197291 -0.089392 -0.050691 0.153137 -0.322711 34O 3px -0.169141 0.046110 -0.420207 0.181597 0.135022 0.929111 34O 3py -0.170471 0.065126 0.250289 0.036883 -0.216815 0.175570 34O 1dz2 -0.005351 -0.004080 -0.002626 0.011585 -0.001637 0.021121 34O 1dxz -0.009289 0.002866 -0.002733 -0.014508 0.015980 -0.005374 34O 1dyz 0.000723 0.000324 0.003811 -0.010002 0.005355 -0.008786 34O 1dx2y2 -0.003915 -0.005848 0.008950 0.004288 -0.006918 -0.018985 34O 1dxy 0.017097 -0.012709 0.002042 0.038410 -0.026261 0.021848 34O 2dz2 0.020508 0.001896 0.034816 -0.008242 0.038722 -0.130901 34O 2dxz 0.039411 0.012869 -0.008348 0.059991 -0.053619 -0.031598 34O 2dyz 0.013634 -0.026145 -0.017150 -0.029755 0.008796 -0.031607 34O 2dx2y2 -0.045794 0.004537 -0.078657 -0.012849 -0.000860 0.212369 34O 2dxy -0.018225 0.004306 -0.040784 -0.208874 0.212190 -0.101278 34O 1f0 0.009047 0.016189 0.011289 -0.002945 0.010125 -0.003027 34O 1f+1 -0.013911 -0.030504 0.002663 -0.015600 0.015270 -0.028163 34O 1f-1 -0.004634 -0.014251 -0.006994 -0.003069 0.002645 0.011628 34O 1f+2 -0.011064 0.000934 0.007122 -0.016043 0.020722 -0.019693 34O 1f-2 0.001223 0.006138 -0.000585 0.000379 -0.006637 -0.043809 34O 1f+3 0.017574 0.006809 0.003568 -0.001078 -0.003083 -0.010377 34O 1f-3 -0.024385 0.004777 -0.008506 -0.035386 0.029744 0.002515 35O 1s -0.005425 0.000853 -0.000466 0.005815 0.005945 0.012910 35O 2s -0.016451 0.000597 -0.007122 0.018868 0.018996 0.039558 35O 3s 0.097602 0.031266 0.189120 -0.118534 -0.108146 -0.197069 35O 4s -0.122325 -0.145664 -0.861408 0.122135 0.053074 0.114297 35O 5s 0.661741 -0.088845 0.038922 -0.465835 -0.703892 -2.057525 35O 1pz 0.026202 -0.013190 -0.034154 0.004253 0.020703 -0.059285 35O 1px 0.024176 0.028926 -0.006089 -0.020200 -0.004981 -0.091744 35O 1py 0.024128 -0.043690 -0.060199 -0.046412 -0.015629 -0.066079 35O 2pz -0.026303 -0.023630 0.018517 -0.188661 -0.225625 0.185078 35O 2px 0.022073 -0.128934 -0.349178 -0.071348 -0.188737 -0.256304 35O 2py -0.005473 0.091766 0.003181 -0.001799 -0.106099 -0.027042 35O 3pz -0.048051 0.019419 -0.196360 0.096792 0.331364 0.284632 35O 3px 0.204826 -0.052869 -0.154883 -0.153936 0.054573 -0.879699 35O 3py -0.058488 -0.076068 -0.220939 -0.013960 0.161692 -0.148255 35O 1dz2 0.002674 0.009970 0.001086 -0.001335 -0.003941 -0.013926 35O 1dxz -0.018242 0.021517 0.015343 0.041072 0.028135 0.005386 35O 1dyz -0.010554 0.007600 0.011618 0.004783 0.003187 -0.004504 35O 1dx2y2 0.001136 0.003920 0.009022 -0.001353 -0.007339 0.012146 35O 1dxy -0.014399 0.011452 0.015576 0.013864 0.008442 0.015146 35O 2dz2 -0.010748 0.025908 0.074692 0.004953 0.010834 0.084160 35O 2dxz 0.058494 -0.042674 -0.038676 -0.179092 -0.190692 0.065923 35O 2dyz 0.053272 -0.016074 0.004675 -0.127309 -0.109027 -0.008248 35O 2dx2y2 -0.006906 -0.043962 -0.109283 0.037630 0.005250 -0.135200 35O 2dxy 0.007116 0.000577 -0.043540 -0.045161 -0.079714 -0.122362 35O 1f0 0.003285 -0.020789 0.002241 -0.036056 -0.034107 0.006399 35O 1f+1 0.022443 0.004862 0.008639 -0.004590 -0.001610 0.007441 35O 1f-1 0.011675 -0.000848 -0.013983 -0.009431 -0.016186 0.000567 35O 1f+2 -0.014889 0.006966 0.003112 0.022742 0.014556 0.021719 35O 1f-2 -0.015603 -0.018369 -0.021641 0.023121 0.019538 -0.039958 35O 1f+3 -0.013559 -0.015229 -0.021596 0.018807 0.016800 0.003875 35O 1f-3 -0.022442 -0.014041 0.006638 0.017142 0.019066 0.027616 558 559 560 561 562 563 4.11693 4.12114 4.12199 4.14447 4.15288 4.28761 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.006316 -0.003111 -0.003134 0.001044 -0.009171 0.000046 0Cu 2s -0.006056 -0.004023 -0.003488 0.001329 -0.006170 -0.000002 0Cu 3s -0.096876 -0.049375 -0.048841 0.016548 -0.136499 0.000639 0Cu 4s 0.150685 0.091150 0.082152 -0.029838 0.173919 -0.000190 0Cu 5s -0.306965 -0.482731 -0.308976 0.139062 0.269177 -0.025120 0Cu 6s -0.064109 0.243073 0.079693 -0.036455 -0.315140 0.013182 0Cu 1pz -0.002731 -0.004964 0.006690 -0.027420 0.004432 0.001587 0Cu 1px 0.002317 -0.000806 0.003012 -0.010479 -0.004601 0.000633 0Cu 1py -0.002868 0.028919 0.012606 0.000728 0.011059 0.000173 0Cu 2pz 0.012228 0.020914 -0.028839 0.115221 -0.017816 -0.006843 0Cu 2px -0.009380 0.004485 -0.012580 0.043685 0.017282 -0.002673 0Cu 2py 0.012934 -0.121743 -0.052182 -0.002837 -0.047022 -0.000746 0Cu 3pz -0.030529 -0.046484 0.066796 -0.250835 0.029636 0.016214 0Cu 3px 0.016756 -0.020399 0.024712 -0.091164 -0.014850 0.005752 0Cu 3py -0.034706 0.265240 0.109031 0.003351 0.108475 0.001767 0Cu 1dz2 0.011698 -0.003961 -0.053474 0.165328 0.027199 -0.170351 0Cu 1dxz -0.003857 -0.031102 0.091300 -0.265810 0.104630 0.053166 0Cu 1dyz -0.016209 -0.117915 -0.015542 -0.087681 -0.014763 -0.373728 0Cu 1dx2y2 -0.023650 -0.101461 0.000542 -0.116641 -0.121673 -0.034327 0Cu 1dxy -0.041830 0.269571 0.123139 -0.026949 0.058086 -0.145397 0Cu 2dz2 -0.021144 0.008262 0.094521 -0.304445 -0.042693 0.351990 0Cu 2dxz 0.004976 0.051597 -0.164210 0.494964 -0.184921 -0.104851 0Cu 2dyz 0.033952 0.217597 0.029139 0.168424 0.029740 0.779601 0Cu 2dx2y2 0.047737 0.189535 0.002617 0.216498 0.211619 0.074732 0Cu 2dxy 0.071572 -0.496348 -0.227117 0.050114 -0.116759 0.304113 0Cu 3dz2 0.009298 -0.026543 -0.056857 0.310573 0.001747 -0.521057 0Cu 3dxz 0.013614 -0.017883 0.117613 -0.504778 0.134687 0.127819 0Cu 3dyz -0.078541 -0.231250 -0.027346 -0.151044 -0.048334 -1.197289 0Cu 3dx2y2 -0.081630 -0.193850 -0.027151 -0.212731 -0.137014 -0.129720 0Cu 3dxy -0.020580 0.467951 0.226612 -0.038121 0.153416 -0.469655 0Cu 4pz 0.030987 0.143425 -0.157137 0.408572 0.095309 -0.009489 0Cu 4px -0.017173 0.174999 0.021957 0.092070 -0.319183 0.005998 0Cu 4py 0.172056 -0.407445 -0.216801 0.044581 -0.271111 -0.003468 0Cu 4dz2 -0.092315 -0.113281 0.143840 -0.344730 0.251811 -0.090526 0Cu 4dxz 0.071843 -0.126623 -0.274568 0.277666 0.268007 -0.047973 0Cu 4dyz 0.004003 0.037363 0.116088 -0.728902 0.135676 -0.341561 0Cu 4dx2y2 0.097266 0.403007 0.046369 -0.080905 -0.461575 -0.043135 0Cu 4dxy 0.261590 -0.075782 0.152989 -0.323579 -0.157740 -0.125903 0Cu 1f0 -0.005255 0.008383 0.004388 0.004446 0.003394 0.003416 0Cu 1f+1 -0.001160 -0.003419 0.003820 0.007350 -0.001428 -0.005356 0Cu 1f-1 -0.005731 0.002241 0.009544 -0.009262 0.003592 0.005888 0Cu 1f+2 0.002092 0.008515 -0.005579 0.002740 0.001940 0.002897 0Cu 1f-2 -0.008443 0.004144 -0.001415 -0.000075 0.001059 -0.010237 0Cu 1f+3 0.007584 -0.005227 0.003662 -0.000950 -0.000762 0.001301 0Cu 1f-3 -0.005149 -0.005406 -0.002193 -0.001598 -0.003297 0.006337 1Cu 1s 0.003048 -0.006262 -0.001530 0.001050 -0.010182 -0.000569 1Cu 2s 0.002479 -0.006853 -0.001971 0.001341 -0.007138 -0.000604 1Cu 3s 0.046040 -0.097404 -0.024264 0.016641 -0.152009 -0.008826 1Cu 4s -0.065521 0.162866 0.045049 -0.030158 0.197835 0.014183 1Cu 5s -0.010830 -0.584532 -0.237352 0.142141 0.233859 -0.042357 1Cu 6s 0.171948 0.156006 0.129920 -0.036119 -0.333841 0.005665 1Cu 1pz -0.003122 -0.002528 0.010555 0.026398 -0.004047 -0.001520 1Cu 1px 0.001475 -0.002885 0.002933 0.010406 0.004153 -0.000779 1Cu 1py -0.018754 -0.021696 -0.013722 -0.001270 -0.010625 -0.000128 1Cu 2pz 0.013850 0.010773 -0.044986 -0.110758 0.016127 0.006546 1Cu 2px -0.006326 0.011351 -0.013200 -0.043332 -0.015403 0.003283 1Cu 2py 0.079481 0.090258 0.058065 0.005098 0.045134 0.000544 1Cu 3pz -0.033465 -0.023995 0.101821 0.240061 -0.025511 -0.015442 1Cu 3px 0.015130 -0.015685 0.036080 0.090144 0.010870 -0.006991 1Cu 3py -0.177867 -0.190128 -0.127395 -0.008350 -0.103833 -0.001207 1Cu 1dz2 -0.041643 -0.044427 0.052421 0.158481 0.031039 -0.169219 1Cu 1dxz 0.032429 0.060880 -0.105999 -0.255040 0.106326 0.054025 1Cu 1dyz -0.059264 -0.072364 -0.075154 -0.084875 -0.011754 -0.371975 1Cu 1dx2y2 -0.026577 -0.050195 -0.087917 -0.113863 -0.126015 -0.037993 1Cu 1dxy 0.180928 0.201341 0.125861 -0.022294 0.053070 -0.145541 1Cu 2dz2 0.076243 0.079169 -0.093549 -0.292113 -0.049783 0.349859 1Cu 2dxz -0.058929 -0.112837 0.187810 0.475636 -0.188225 -0.106427 1Cu 2dyz 0.106979 0.135467 0.138601 0.163082 0.024178 0.775815 1Cu 2dx2y2 0.046871 0.098550 0.162870 0.211342 0.219807 0.081815 1Cu 2dxy -0.327836 -0.373330 -0.233272 0.041895 -0.107673 0.304295 1Cu 3dz2 -0.075655 -0.063767 0.061886 0.302267 0.007754 -0.518808 1Cu 3dxz 0.045632 0.102853 -0.128485 -0.491300 0.139736 0.129385 1Cu 3dyz -0.100225 -0.161239 -0.138742 -0.144197 -0.043999 -1.190644 1Cu 3dx2y2 -0.025507 -0.136388 -0.158057 -0.207945 -0.146188 -0.137912 1Cu 3dxy 0.260692 0.381178 0.232176 -0.033627 0.146865 -0.469169 1Cu 4pz 0.010455 0.053271 -0.237313 -0.386757 -0.104528 0.007515 1Cu 4px -0.082855 -0.100184 -0.134432 -0.093531 0.329084 -0.002193 1Cu 4py 0.391574 0.279770 0.135991 -0.023553 0.259174 0.000996 1Cu 4dz2 0.131986 0.033112 -0.248746 -0.317445 0.239914 -0.094938 1Cu 4dxz -0.192590 -0.236838 0.115219 0.247174 0.270889 -0.048739 1Cu 4dyz 0.181305 0.145599 -0.163539 -0.707390 0.128092 -0.345731 1Cu 4dx2y2 0.098274 0.258176 0.290526 -0.089338 -0.447144 -0.039300 1Cu 4dxy -0.178956 0.208814 -0.139257 -0.318394 -0.140129 -0.124074 1Cu 1f0 -0.009764 -0.004929 -0.002469 -0.004854 -0.002784 -0.003086 1Cu 1f+1 0.000650 -0.000441 0.004212 -0.007924 0.001262 0.005113 1Cu 1f-1 -0.009434 -0.005986 0.006811 0.007821 -0.002869 -0.005671 1Cu 1f+2 -0.001208 -0.000693 -0.010138 -0.001884 -0.002354 -0.003116 1Cu 1f-2 -0.007296 0.003134 -0.003039 -0.000251 -0.000982 0.009872 1Cu 1f+3 0.007959 -0.003662 0.004637 0.000789 0.000260 -0.001557 1Cu 1f-3 -0.002364 0.006426 0.004729 0.001176 0.003376 -0.006365 2C 1s 0.008891 -0.002901 -0.012702 0.005216 0.009628 0.006179 2C 2s 0.027120 -0.008234 -0.037818 0.014887 0.028749 0.019336 2C 3s -0.294621 0.091747 0.363836 -0.141637 -0.345922 -0.299621 2C 4s 0.580380 -0.187990 -0.489702 0.197319 0.802595 0.955404 2C 5s 0.245540 -0.438557 -0.069880 0.763213 0.146628 1.024811 2C 1pz -0.159884 0.054190 0.205978 -0.086027 -0.164754 -0.109860 2C 1px -0.033092 0.000579 0.032633 -0.001650 -0.037903 -0.024975 2C 1py -0.109151 0.031025 0.144621 -0.047465 -0.113727 -0.073620 2C 2pz 1.021170 -0.071248 -0.915107 0.014373 1.229960 1.423671 2C 2px 0.018155 -0.773158 -0.576710 1.198787 -0.070920 0.239979 2C 2py 0.088501 -0.120786 -0.315816 0.265752 0.189736 0.357810 2C 3pz 0.015220 -0.170723 0.013760 0.233716 0.000652 0.095193 2C 3px 0.040667 0.086204 0.105488 -0.212232 0.065098 0.014064 2C 3py 0.088925 -0.039243 -0.110027 0.110354 0.121698 0.214173 2C 1dz2 -0.088575 0.072183 0.112691 -0.056555 -0.073131 -0.004491 2C 1dxz -0.111510 0.023411 0.086329 -0.047298 -0.095533 -0.047075 2C 1dyz 0.009933 -0.068075 -0.020103 0.093592 0.003775 0.146143 2C 1dx2y2 -0.005081 -0.079632 -0.062188 0.132110 -0.024557 -0.029473 2C 1dxy 0.072343 0.079566 0.015997 -0.194501 0.089657 0.087548 2C 2dz2 0.262556 -0.100610 -0.293887 0.106645 0.255313 0.214339 2C 2dxz 0.068635 0.067045 -0.003618 -0.051115 0.066148 0.000255 2C 2dyz 0.440394 -0.260979 -0.671452 0.381621 0.494507 0.588803 2C 2dx2y2 -0.050459 -0.185808 -0.031923 0.241015 -0.094993 -0.068938 2C 2dxy 0.314333 0.243824 -0.081810 -0.336271 0.399594 0.299480 2C 1f0 -0.141437 -0.064586 0.115903 0.104959 -0.176581 -0.118917 2C 1f+1 -0.020794 0.053355 0.093544 -0.094392 -0.011096 0.072802 2C 1f-1 0.219645 0.081117 -0.166101 -0.058380 0.218352 0.102189 2C 1f+2 -0.116196 0.112774 0.214746 -0.152648 -0.100519 -0.154106 2C 1f-2 -0.121904 -0.126305 0.014789 0.085821 -0.129887 -0.098589 2C 1f+3 0.049851 -0.206631 -0.235096 0.235691 0.027933 0.091020 2C 1f-3 -0.084747 -0.040109 0.064838 0.036107 -0.087461 -0.013302 3C 1s -0.010245 0.004002 -0.011115 -0.002134 0.010808 -0.006275 3C 2s -0.030719 0.011876 -0.033235 -0.005955 0.032066 -0.019495 3C 3s 0.295376 -0.108185 0.345014 0.048926 -0.375327 0.294378 3C 4s -0.394750 0.196728 -0.594949 -0.023925 0.847148 -0.923174 3C 5s 0.207647 0.126888 -0.551986 -0.630965 0.336253 -1.055409 3C 1pz 0.105295 -0.045636 0.113529 0.010676 -0.113929 0.066655 3C 1px 0.069074 -0.012689 0.080686 0.020873 -0.065525 0.038687 3C 1py -0.163324 0.063731 -0.189813 -0.026837 0.184121 -0.111915 3C 2pz -0.298114 -0.254872 -0.255732 -0.243912 0.097055 -0.274561 3C 2px 0.038603 1.013358 0.288841 0.835934 0.590719 -0.420846 3C 2py 0.851472 -0.218439 1.162926 0.259131 -1.162947 1.370465 3C 3pz -0.061412 0.090499 -0.080349 -0.068699 0.162680 -0.199219 3C 3px -0.057051 -0.178339 -0.161925 -0.238630 -0.005658 -0.088308 3C 3py -0.113167 -0.028863 0.092977 0.082109 -0.064995 0.099858 3C 1dz2 0.015305 0.147640 0.030536 0.094607 0.080498 -0.015614 3C 1dxz -0.015744 -0.159627 -0.048574 -0.104144 -0.080221 0.000521 3C 1dyz -0.008961 -0.022348 0.048531 0.018948 -0.052359 0.156099 3C 1dx2y2 -0.118466 -0.009612 -0.199557 -0.063734 0.108525 -0.033683 3C 1dxy -0.027032 -0.051186 -0.036120 -0.065375 -0.008776 0.063234 3C 2dz2 0.174988 0.202425 0.331266 0.308878 -0.084909 0.083543 3C 2dxz -0.145502 -0.289096 -0.179135 -0.328820 -0.066240 -0.015134 3C 2dyz 0.488248 -0.217718 0.553976 0.020893 -0.618587 0.611902 3C 2dx2y2 0.134301 -0.229679 0.112519 -0.177514 -0.231187 0.141843 3C 2dxy 0.208416 -0.137190 0.233339 0.018810 -0.292792 0.267172 3C 1f0 0.130445 -0.229997 0.094055 -0.170846 -0.207747 0.085194 3C 1f+1 0.116720 0.045888 0.141809 0.114837 -0.056629 0.023440 3C 1f-1 0.207125 0.020614 0.242401 0.149721 -0.162649 0.160552 3C 1f+2 0.043310 0.070962 0.048727 0.092173 0.002786 -0.036943 3C 1f-2 0.142393 -0.175401 0.146928 -0.102846 -0.206223 0.180971 3C 1f+3 -0.033089 -0.163485 -0.084999 -0.171724 -0.063424 0.010916 3C 1f-3 -0.057872 0.066936 -0.025477 0.050903 0.056515 0.054943 4C 1s 0.002998 -0.003034 -0.006298 0.004505 0.006510 0.010849 4C 2s 0.008845 -0.008780 -0.017570 0.012441 0.016442 0.017355 4C 3s -0.584283 0.188762 0.662021 -0.325000 -0.461433 -0.060323 4C 4s 2.245176 -0.630790 -2.119243 1.114539 1.318445 -0.583733 4C 5s 0.506192 -0.110381 -0.479007 1.119548 0.157988 1.314922 4C 1pz 0.041611 0.005328 -0.044073 -0.005442 -0.001021 -0.035705 4C 1px -0.006058 -0.037995 -0.019090 0.057956 -0.021651 -0.013991 4C 1py 0.011919 0.002213 -0.045438 0.014398 -0.018040 -0.026762 4C 2pz 1.576415 -0.136384 -1.527073 0.214342 1.666564 1.371461 4C 2px 0.071505 -0.807848 -0.684639 1.306499 -0.137706 -0.012217 4C 2py 0.961340 -0.450546 -1.013011 0.632848 0.890147 0.722686 4C 3pz 0.020211 -0.348331 0.117977 0.992396 -0.128339 0.957181 4C 3px 0.087432 0.010152 -0.107517 0.197374 -0.008551 0.156463 4C 3py 0.092339 -0.327466 0.263148 0.664680 -0.131442 0.629124 4C 1dz2 -0.169859 0.079030 0.242505 -0.109633 -0.123471 -0.104471 4C 1dxz -0.191632 -0.031898 0.173346 0.009215 -0.166142 -0.034777 4C 1dyz -0.062241 0.012209 0.086614 -0.044292 -0.051975 -0.144291 4C 1dx2y2 0.143502 -0.047165 -0.187617 0.063706 0.111153 -0.034719 4C 1dxy 0.034792 -0.042366 -0.063798 0.029658 0.020613 -0.064520 4C 2dz2 -0.075748 0.087360 0.047315 -0.237488 -0.090777 -0.198344 4C 2dxz -0.242961 -0.060619 0.116306 0.304527 -0.246872 -0.301751 4C 2dyz 0.096020 0.049996 -0.106075 0.098145 0.003845 -0.121223 4C 2dx2y2 0.452948 0.011214 -0.297541 0.200042 0.320229 0.289262 4C 2dxy 0.140258 -0.325117 -0.347641 0.388332 -0.014123 0.033749 4C 1f0 -0.215754 -0.185880 0.015535 0.084776 -0.201879 -0.018561 4C 1f+1 -0.258800 0.281575 0.455747 -0.258475 -0.198137 -0.124730 4C 1f-1 0.016913 0.052349 0.040818 -0.016125 0.026826 0.125023 4C 1f+2 0.391375 0.099292 -0.326747 -0.031006 0.387196 0.155815 4C 1f-2 0.102481 0.061845 -0.052385 -0.085981 0.092542 0.066966 4C 1f+3 0.074189 0.056531 -0.006333 -0.203559 0.087536 0.055434 4C 1f-3 -0.294807 0.127222 0.376577 -0.252747 -0.255740 -0.143320 5C 1s -0.004100 -0.001195 -0.006183 -0.003523 0.006899 -0.010649 5C 2s -0.011546 -0.002016 -0.017540 -0.009370 0.017947 -0.017130 5C 3s 0.525995 -0.292913 0.695244 0.142871 -0.556096 0.085581 5C 4s -1.671612 1.350669 -2.502442 -0.442806 1.715561 0.459771 5C 5s -0.319480 0.514783 -0.598176 -1.088013 0.386093 -1.292282 5C 1pz -0.042661 -0.007973 -0.019643 -0.014105 -0.021038 0.022577 5C 1px -0.005333 0.055542 0.010580 0.035719 0.017122 0.011373 5C 1py 0.043577 0.001476 0.051397 0.016018 0.010028 -0.036143 5C 2pz -0.763852 0.120078 -1.163276 -0.378962 0.864573 -0.639429 5C 2px -0.164135 1.205414 -0.056965 0.871523 0.980771 -0.647404 5C 2py 1.409152 -0.570850 1.722068 0.304944 -1.620945 1.250950 5C 3pz 0.415424 0.121686 -0.274813 -0.555870 0.014942 -0.567720 5C 3px 0.242193 -0.008592 -0.079732 -0.354432 -0.007641 -0.379716 5C 3py -0.304439 -0.181121 0.330654 0.957604 -0.117963 0.950061 5C 1dz2 0.020737 -0.029531 0.015270 -0.028148 -0.023062 -0.088525 5C 1dxz 0.112654 -0.037367 0.124416 0.016661 -0.089274 0.003703 5C 1dyz -0.013062 0.017954 -0.020406 -0.006661 0.023673 -0.143080 5C 1dx2y2 -0.254694 0.164661 -0.275633 0.025786 0.247430 -0.079685 5C 1dxy -0.120854 -0.022698 -0.150907 -0.090848 0.062425 -0.059776 5C 2dz2 0.177242 -0.256757 0.217561 -0.117810 -0.218328 0.131978 5C 2dxz 0.221373 -0.007971 0.351779 0.321998 -0.188963 0.168920 5C 2dyz 0.237998 0.010677 0.314600 0.182474 -0.046381 -0.035916 5C 2dx2y2 -0.100913 0.365980 -0.169068 0.117932 0.364494 -0.386561 5C 2dxy -0.171448 -0.227094 -0.281965 -0.066222 0.023766 -0.171092 5C 1f0 0.182080 0.018585 0.248545 0.034181 -0.132965 0.156390 5C 1f+1 0.205420 -0.225928 0.224595 0.023203 -0.305390 0.148095 5C 1f-1 -0.108242 -0.003448 -0.090745 0.000626 0.065583 -0.063806 5C 1f+2 -0.002215 -0.211946 -0.042485 -0.154616 -0.106975 0.105054 5C 1f-2 -0.282376 0.117598 -0.316283 -0.096017 0.269837 -0.073960 5C 1f+3 0.231062 -0.347624 0.223678 -0.293105 -0.337124 0.110312 5C 1f-3 -0.294647 -0.006533 -0.397108 -0.240622 0.252486 -0.102035 6C 1s 0.002270 -0.007044 0.001341 -0.003645 0.006873 -0.010629 6C 2s 0.007408 -0.019257 0.004554 -0.009775 0.017826 -0.017087 6C 3s -0.513258 0.626050 -0.455110 0.176814 -0.537556 0.084612 6C 4s 1.807180 -2.012542 1.894779 -0.595870 1.644608 0.462368 6C 5s 0.595797 -0.317523 0.481214 -1.112285 0.374299 -1.295965 6C 1pz -0.027449 0.037691 0.004314 0.012716 0.021994 -0.022677 6C 1px -0.030487 -0.030477 -0.037908 -0.035644 -0.015867 -0.011125 6C 1py 0.024743 -0.059330 0.018662 -0.017401 -0.010274 0.036441 6C 2pz -0.577254 1.157979 -0.515102 0.432010 -0.843060 0.643632 6C 2px -0.706237 -0.426780 -0.954259 -0.845477 -0.972252 0.633388 6C 2py 1.286455 -1.667421 1.003524 -0.381720 1.573512 -1.252781 6C 3pz 0.248042 -0.050392 -0.239140 0.605747 -0.021471 0.565047 6C 3px 0.159016 -0.047012 -0.023293 0.374664 -0.011775 0.379123 6C 3py -0.057270 -0.005279 0.212797 -1.005241 0.115391 -0.948003 6C 1dz2 -0.031416 0.007256 -0.024802 -0.026953 -0.021370 -0.089626 6C 1dxz -0.097438 0.127467 -0.068280 0.021690 -0.085573 0.004663 6C 1dyz 0.011012 -0.013382 0.024170 -0.007555 0.022936 -0.141602 6C 1dx2y2 0.258015 -0.247456 0.215966 0.014362 0.238547 -0.077748 6C 1dxy 0.073383 -0.180349 0.033933 -0.095548 0.061500 -0.061026 6C 2dz2 -0.240737 0.129879 -0.281771 -0.101709 -0.211696 0.132133 6C 2dxz -0.156414 0.352861 -0.116141 0.338472 -0.181042 0.169438 6C 2dyz -0.156504 0.349754 -0.089350 0.195501 -0.036977 -0.036914 6C 2dx2y2 0.243433 -0.004976 0.354275 0.096308 0.359378 -0.386432 6C 2dxy -0.004350 -0.392399 -0.060609 -0.073716 0.019964 -0.173417 6C 1f0 0.112869 -0.280328 0.078646 -0.044062 0.129222 -0.156830 6C 1f+1 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0.012743 0.016943 0.008854 -0.001222 0.008981 0.006897 32O 2dz2 0.014289 0.028164 -0.005687 -0.066291 0.003163 0.096260 32O 2dxz -0.017119 -0.006373 0.035805 0.087603 -0.024866 -0.105902 32O 2dyz 0.039698 0.037468 -0.060921 -0.201786 0.018989 0.188502 32O 2dx2y2 -0.026321 -0.017049 -0.003827 0.029585 0.011236 -0.038358 32O 2dxy 0.028691 0.031219 -0.016254 -0.079224 0.034729 0.074276 32O 1f0 0.003028 0.004298 0.006447 0.006518 -0.003068 -0.007557 32O 1f+1 -0.003535 -0.004997 -0.004788 0.000483 -0.000670 -0.022813 32O 1f-1 -0.010284 -0.009509 0.000948 0.019069 -0.001520 -0.028044 32O 1f+2 -0.010073 -0.009078 0.001234 0.009519 0.003934 0.008795 32O 1f-2 0.017074 0.015560 -0.001774 -0.028571 0.011797 0.036047 32O 1f+3 -0.010019 -0.002186 -0.005266 -0.001194 0.006545 -0.003211 32O 1f-3 0.019519 0.021845 0.021686 0.017324 0.009562 -0.016059 33O 1s -0.016432 -0.005947 0.008093 0.005105 0.012864 0.009821 33O 2s -0.050170 -0.019753 0.021736 0.020779 0.036487 0.035087 33O 3s 0.204064 0.131116 0.004685 -0.242659 -0.080034 -0.242440 33O 4s 0.215494 -0.220493 -0.603675 0.802742 -0.590546 0.024852 33O 5s 1.855969 0.407698 -0.764032 -0.453485 -1.135635 -0.765529 33O 1pz 0.117301 0.133600 -0.024439 -0.095751 -0.050732 0.011417 33O 1px -0.049688 -0.014845 0.038046 0.022168 0.065015 0.019902 33O 1py 0.035388 0.020989 -0.035070 -0.062080 -0.035788 0.014123 33O 2pz 0.205285 -0.345115 -0.395955 0.446792 -0.395571 -0.307699 33O 2px -0.563342 -0.124344 0.420105 -0.189671 0.465947 0.222365 33O 2py -0.019851 -0.093207 0.029658 0.202339 0.034155 -0.097776 33O 3pz 0.444363 0.041555 -0.278318 -0.195980 -0.360352 -0.508651 33O 3px -0.667161 -0.136064 0.329091 0.183233 0.396168 0.366316 33O 3py -0.013464 0.193032 -0.106791 0.102297 -0.086971 -0.186530 33O 1dz2 -0.006560 0.020555 0.015637 0.001190 0.021266 0.003142 33O 1dxz 0.047322 0.031125 -0.033235 -0.004594 -0.036262 -0.026812 33O 1dyz 0.010115 0.001372 -0.003265 -0.009888 0.007527 -0.000190 33O 1dx2y2 -0.023406 0.003221 0.010717 0.019623 0.017341 0.014607 33O 1dxy 0.020621 -0.004909 -0.013249 -0.009398 -0.011933 -0.003923 33O 2dz2 -0.069702 -0.138754 -0.033296 0.132981 -0.033753 0.098851 33O 2dxz -0.235751 0.068614 0.251897 -0.138658 0.271673 0.066971 33O 2dyz -0.004419 -0.024498 -0.008169 0.069818 0.012067 0.130873 33O 2dx2y2 0.224627 0.145388 -0.123927 0.008499 -0.131671 -0.095122 33O 2dxy -0.011966 -0.011899 0.026376 -0.127473 0.032340 0.009384 33O 1f0 -0.014361 -0.004829 0.000172 0.011690 0.004767 0.012533 33O 1f+1 -0.000705 -0.007156 -0.016914 0.011894 -0.009359 -0.011085 33O 1f-1 0.052549 0.032191 -0.030107 -0.011817 -0.033236 0.000662 33O 1f+2 0.022794 0.018287 -0.020478 0.017167 -0.025266 -0.031035 33O 1f-2 -0.000374 0.001880 -0.001456 0.009526 0.002402 -0.002623 33O 1f+3 0.025594 -0.018161 -0.025852 -0.011743 -0.027549 -0.006547 33O 1f-3 0.026909 0.016826 -0.009309 -0.006000 -0.009865 -0.009251 34O 1s 0.008554 -0.013111 0.009830 -0.002038 0.012825 -0.010167 34O 2s 0.022989 -0.042749 0.027582 -0.010132 0.036491 -0.036429 34O 3s 0.010557 0.258697 -0.038052 0.146503 -0.082363 0.257769 34O 4s -0.682623 -0.319287 -0.556071 -0.519104 -0.583120 -0.079771 34O 5s -0.713075 1.197018 -1.335222 0.289881 -1.191558 0.781708 34O 1pz -0.007562 0.067956 0.009806 -0.014636 -0.000284 -0.011258 34O 1px -0.060538 0.117001 -0.023051 0.036456 -0.079903 0.013952 34O 1py 0.031747 -0.112433 -0.012663 -0.092049 0.041503 0.017172 34O 2pz 0.057129 -0.221895 -0.019381 0.020896 0.056775 0.042210 34O 2px -0.584562 0.105557 -0.684221 -0.269688 -0.598657 0.327062 34O 2py 0.074526 0.299984 0.213343 0.366667 0.025446 -0.159771 34O 3pz -0.144073 -0.060037 0.106146 0.033659 -0.047678 0.077564 34O 3px -0.539899 0.355791 -0.563362 0.296914 -0.594565 0.563634 34O 3py 0.083415 -0.131560 0.007316 -0.002566 0.128769 -0.293198 34O 1dz2 -0.003073 0.028123 -0.016979 -0.017736 -0.014551 0.017558 34O 1dxz 0.002516 0.002257 0.005728 0.005745 0.002964 0.001053 34O 1dyz 0.008229 -0.021276 0.012004 0.000742 -0.002361 -0.005157 34O 1dx2y2 0.036651 -0.036562 0.021033 -0.020983 0.034914 -0.024339 34O 1dxy -0.026329 0.006431 -0.018545 -0.006417 -0.027464 0.009672 34O 2dz2 0.168084 -0.026547 0.151787 0.016838 0.153932 -0.004606 34O 2dxz 0.005432 -0.126198 -0.001214 -0.013059 0.017839 -0.082716 34O 2dyz -0.027063 -0.004721 -0.016671 -0.008482 -0.043851 0.104322 34O 2dx2y2 -0.246228 0.139878 -0.248563 -0.049993 -0.250560 0.116293 34O 2dxy 0.053941 0.122082 0.135555 0.256209 0.044425 0.083576 34O 1f0 0.008232 -0.005734 -0.004235 -0.003502 0.004313 0.011734 34O 1f+1 0.018347 -0.017149 0.021077 0.018233 0.020428 -0.010129 34O 1f-1 -0.025708 -0.008329 -0.007870 0.012390 -0.024185 0.009165 34O 1f+2 0.034375 -0.023626 0.023298 -0.010801 0.027912 -0.010488 34O 1f-2 0.027216 -0.042804 0.024203 -0.013150 0.029665 -0.002883 34O 1f+3 0.014312 -0.009494 0.013477 -0.005572 0.017815 -0.026580 34O 1f-3 0.013607 0.005311 0.010126 0.023824 0.003361 -0.012246 35O 1s -0.016493 -0.007721 0.005883 0.004555 0.011532 0.010643 35O 2s -0.048586 -0.020859 0.016930 0.011149 0.035162 0.039175 35O 3s 0.141856 0.012424 -0.015240 0.043231 -0.145979 -0.309619 35O 4s 0.568749 0.502684 -0.390621 -0.622529 -0.196395 0.272037 35O 5s 2.054175 0.816139 -0.470048 -0.988037 -0.935212 -0.572086 35O 1pz 0.025774 -0.037951 -0.077293 0.064134 -0.098917 -0.000433 35O 1px 0.069563 0.026166 -0.065154 -0.017526 -0.090154 -0.028382 35O 1py 0.058447 0.051140 -0.033187 0.054363 -0.067936 -0.006207 35O 2pz -0.017511 0.203741 0.239051 -0.280902 0.315451 -0.042767 35O 2px 0.778276 0.489694 -0.288357 -0.460329 -0.283983 -0.144367 35O 2py 0.284905 0.119090 -0.094351 -0.390661 -0.018039 -0.108116 35O 3pz 0.045189 -0.039731 -0.131659 0.131844 -0.138942 -0.280362 35O 3px 0.946360 0.335056 -0.386079 -0.591785 -0.376129 -0.407848 35O 3py 0.314579 0.140349 -0.374604 -0.237103 -0.294482 -0.314937 35O 1dz2 0.019871 0.002352 -0.036514 -0.010879 -0.030157 -0.016228 35O 1dxz -0.016055 -0.017965 0.000434 0.006106 0.004060 0.006891 35O 1dyz 0.014591 0.000158 -0.001454 0.013593 0.004056 -0.001188 35O 1dx2y2 -0.026813 -0.012649 0.012236 -0.002947 0.019287 0.016608 35O 1dxy -0.035939 -0.018264 0.008405 -0.002504 0.023980 0.022496 35O 2dz2 -0.231563 -0.135552 0.082649 0.102415 0.088830 0.069401 35O 2dxz -0.005375 0.145791 0.136007 -0.140094 0.139527 0.108465 35O 2dyz -0.015992 0.061998 0.094282 -0.023460 0.100105 0.151791 35O 2dx2y2 0.258615 0.137399 -0.118720 -0.070619 -0.133008 -0.066476 35O 2dxy 0.223866 0.131099 -0.133137 -0.219600 -0.086060 0.052057 35O 1f0 0.006776 0.022195 -0.013389 -0.027947 -0.001946 -0.012242 35O 1f+1 -0.009803 0.004269 0.015118 0.003978 0.016847 0.020792 35O 1f-1 0.002579 0.003426 -0.004963 0.007438 -0.004502 0.012982 35O 1f+2 -0.038568 -0.018787 0.010655 -0.002751 0.017350 0.010738 35O 1f-2 0.023844 -0.003039 -0.036389 -0.009497 -0.036656 0.002283 35O 1f+3 -0.019105 -0.008865 0.010464 0.019568 0.006921 0.014811 35O 1f-3 -0.041304 -0.032470 0.012510 0.017863 0.019879 0.010812 564 565 566 567 568 569 4.32918 4.33274 4.35628 4.36535 4.44330 4.44524 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.082051 -0.066807 0.000786 -0.008781 0.012103 0.003479 0Cu 2s 0.086041 -0.076445 0.001870 -0.002286 0.012759 0.003315 0Cu 3s 1.271869 -1.045974 0.013884 -0.124859 0.187923 0.053431 0Cu 4s -1.998161 1.714233 -0.033115 0.120077 -0.283407 -0.077696 0Cu 5s 3.345152 -3.812075 0.170634 0.585442 0.133848 0.022795 0Cu 6s 0.161386 0.361594 0.001521 -0.001165 0.075406 -0.003785 0Cu 1pz -0.004993 0.001375 0.000097 0.001741 -0.003655 0.001920 0Cu 1px 0.016267 -0.006433 -0.001450 -0.007898 0.008326 0.002464 0Cu 1py 0.004726 -0.003315 -0.000049 -0.003320 -0.000214 -0.001419 0Cu 2pz 0.021005 -0.007158 -0.000565 -0.008089 0.015788 -0.009653 0Cu 2px -0.068386 0.031139 0.006331 0.035704 -0.034585 -0.011172 0Cu 2py -0.019798 0.014633 0.000330 0.014858 0.001223 0.006561 0Cu 3pz -0.046222 0.028388 0.003093 0.026308 -0.036593 0.030300 0Cu 3px 0.150946 -0.107073 -0.016900 -0.107764 0.069735 0.029742 0Cu 3py 0.042983 -0.038966 -0.002163 -0.042280 -0.005349 -0.018914 0Cu 1dz2 0.022744 -0.156633 -0.163389 0.189115 0.001826 -0.023573 0Cu 1dxz 0.018503 -0.211277 0.066923 0.225577 -0.012024 0.007948 0Cu 1dyz 0.012214 -0.047887 -0.444937 0.095852 -0.009740 0.049689 0Cu 1dx2y2 -0.031829 0.303794 -0.101633 -0.329335 0.005175 0.041761 0Cu 1dxy -0.024827 0.122931 -0.194751 -0.103468 -0.009838 -0.007570 0Cu 2dz2 -0.063566 0.311657 0.352232 -0.397550 -0.009256 0.044253 0Cu 2dxz -0.061292 0.419706 -0.139107 -0.472353 0.015210 -0.015483 0Cu 2dyz -0.029650 0.096104 0.960624 -0.205149 0.019588 -0.107016 0Cu 2dx2y2 0.099252 -0.603451 0.217364 0.689305 0.002045 -0.083648 0Cu 2dxy 0.063058 -0.243758 0.419695 0.217687 0.027357 0.010065 0Cu 3dz2 0.185374 -0.442967 -0.557876 0.634898 0.033898 -0.040163 0Cu 3dxz 0.216858 -0.588801 0.211448 0.755253 0.027007 0.004603 0Cu 3dyz 0.066570 -0.141284 -1.542901 0.332223 -0.020890 0.141711 0Cu 3dx2y2 -0.330708 0.847183 -0.350950 -1.100726 -0.058455 0.096119 0Cu 3dxy -0.162136 0.344967 -0.676419 -0.358871 -0.066471 0.026519 0Cu 4pz 0.114409 -0.128503 -0.003114 -0.100181 0.024989 0.049177 0Cu 4px -0.436661 0.494173 0.070141 0.449492 -0.020646 -0.005490 0Cu 4py -0.116057 0.128067 0.018858 0.177410 0.034012 0.019586 0Cu 4dz2 0.255492 -0.303027 -0.198697 0.342651 -0.118736 0.185506 0Cu 4dxz 0.377216 -0.444970 0.066457 0.370633 -0.060547 -0.226654 0Cu 4dyz 0.060814 -0.072755 -0.674491 0.172016 -0.080315 0.284952 0Cu 4dx2y2 -0.619664 0.718109 -0.177423 -0.522670 0.181183 0.012562 0Cu 4dxy -0.264351 0.320545 -0.305977 -0.142368 0.065588 0.164775 0Cu 1f0 -0.003131 -0.001435 0.002752 -0.023709 -0.000308 -0.001748 0Cu 1f+1 0.002572 0.001199 -0.005664 0.018850 0.000343 -0.003444 0Cu 1f-1 0.000599 0.000200 0.008186 -0.000884 -0.002063 -0.002324 0Cu 1f+2 0.003472 0.002317 0.009891 0.027094 0.001461 -0.004162 0Cu 1f-2 0.001482 0.000550 -0.015544 0.011969 0.001819 -0.012194 0Cu 1f+3 0.005171 0.002422 0.005245 0.031429 -0.001508 0.003158 0Cu 1f-3 0.002389 0.002680 0.012884 0.021683 0.000700 0.001228 1Cu 1s -0.090652 -0.054632 0.001433 0.008764 0.010646 0.000409 1Cu 2s -0.095954 -0.063609 0.000693 0.002262 0.011339 0.000831 1Cu 3s -1.406641 -0.857135 0.020888 0.124582 0.165509 0.007022 1Cu 4s 2.219960 1.416938 -0.024111 -0.119680 -0.249440 -0.013715 1Cu 5s -3.852103 -3.304146 -0.042730 -0.584376 0.095299 0.019919 1Cu 6s -0.104418 0.379652 -0.013024 0.002434 0.083079 0.029714 1Cu 1pz -0.005058 -0.000731 0.000076 0.001679 0.002348 0.002670 1Cu 1px 0.017049 0.004015 -0.001468 -0.007903 -0.007664 -0.000396 1Cu 1py 0.005158 0.002623 -0.000141 -0.003342 0.000037 -0.001240 1Cu 2pz 0.021478 0.004439 -0.000505 -0.007817 -0.009605 -0.012817 1Cu 2px -0.072248 -0.020907 0.006522 0.035743 0.031876 0.000752 1Cu 2py -0.021715 -0.011726 0.000737 0.014953 -0.000216 0.005689 1Cu 3pz -0.049069 -0.022270 0.003214 0.025635 0.018570 0.037150 1Cu 3px 0.164882 0.083853 -0.018422 -0.107982 -0.063800 0.005429 1Cu 3py 0.048192 0.032575 -0.003247 -0.042474 0.001925 -0.015876 1Cu 1dz2 -0.043669 -0.146450 0.168919 -0.189763 -0.001813 0.018815 1Cu 1dxz -0.048946 -0.208771 -0.060885 -0.225161 0.004637 -0.004563 1Cu 1dyz -0.015915 -0.031728 0.446761 -0.098176 0.013587 -0.058506 1Cu 1dx2y2 0.075364 0.299207 0.093472 0.328132 0.004210 -0.039683 1Cu 1dxy 0.043209 0.124580 0.191099 0.103284 -0.005673 0.000296 1Cu 2dz2 0.104757 0.288018 -0.363539 0.399201 -0.004168 -0.035863 1Cu 2dxz 0.121420 0.411381 0.126839 0.471549 -0.017720 0.005386 1Cu 2dyz 0.036684 0.061032 -0.964223 0.210395 -0.031362 0.126993 1Cu 2dx2y2 -0.185243 -0.589654 -0.201032 -0.686908 0.004581 0.084059 1Cu 2dxy -0.099442 -0.245997 -0.412422 -0.217095 0.016929 0.007945 1Cu 3dz2 -0.242687 -0.393984 0.575513 -0.638671 0.041128 0.036813 1Cu 3dxz -0.299444 -0.559064 -0.192591 -0.754238 0.059333 0.022823 1Cu 3dyz -0.077411 -0.081826 1.548155 -0.342239 0.051638 -0.172360 1Cu 3dx2y2 0.448711 0.802224 0.326836 1.097314 -0.068721 -0.118016 1Cu 3dxy 0.212414 0.340400 0.666039 0.356447 -0.045530 -0.061412 1Cu 4pz 0.127376 0.112307 -0.003431 -0.099020 -0.024659 0.042095 1Cu 4px -0.504483 -0.423297 0.080491 0.449873 -0.012917 -0.000223 1Cu 4py -0.134557 -0.110828 0.023458 0.176227 -0.052404 0.000866 1Cu 4dz2 -0.290389 -0.260888 0.207105 -0.341277 -0.034154 -0.214660 1Cu 4dxz -0.442737 -0.392394 -0.051611 -0.371381 -0.144615 0.192568 1Cu 4dyz -0.047283 -0.046026 0.666868 -0.167882 0.078056 -0.303324 1Cu 4dx2y2 0.722172 0.632612 0.153517 0.522278 0.202119 0.048101 1Cu 4dxy 0.317629 0.290319 0.292670 0.143326 0.086613 -0.141809 1Cu 1f0 -0.002808 0.002132 0.002627 -0.023693 0.001579 -0.001152 1Cu 1f+1 0.002214 -0.001877 -0.005567 0.018923 -0.000074 -0.003323 1Cu 1f-1 0.000756 0.000114 0.008152 -0.000900 0.000222 -0.001886 1Cu 1f+2 0.003179 -0.002316 0.010117 0.027106 0.000106 -0.004560 1Cu 1f-2 0.001172 -0.001513 -0.015463 0.011979 0.001532 -0.011882 1Cu 1f+3 0.004787 -0.003022 0.005455 0.031434 -0.001450 0.003175 1Cu 1f-3 0.002079 -0.002436 0.013028 0.021674 -0.002585 0.000571 2C 1s -0.000087 0.002490 -0.000015 -0.001362 -0.000155 -0.000965 2C 2s 0.000437 0.011978 -0.000232 -0.002872 -0.003206 -0.002942 2C 3s -0.030429 -0.425535 0.007981 0.010999 0.090701 0.014717 2C 4s 0.115891 1.809207 -0.007571 0.022152 -0.342865 0.007379 2C 5s 0.055854 -0.168154 -0.049877 -0.249367 -0.087547 -0.310992 2C 1pz -0.005686 -0.105075 0.003204 0.009445 0.031486 0.007502 2C 1px -0.010866 -0.022668 0.001320 -0.006422 0.007724 0.001915 2C 1py -0.008510 -0.062800 0.002249 0.005228 0.014674 0.008501 2C 2pz 0.204103 1.609622 0.058478 -0.469832 0.422062 0.626980 2C 2px -0.320547 0.385740 -0.315670 0.871948 0.332497 -0.305725 2C 2py -0.033570 1.018179 -0.048123 0.199513 -0.822683 -0.715143 2C 3pz 0.011284 -0.079094 -0.000332 0.008506 -0.175424 -0.191275 2C 3px -0.009051 -0.048861 -0.004817 -0.139009 -0.074115 0.025826 2C 3py 0.005745 0.015978 -0.011456 -0.052683 0.067935 0.074693 2C 1dz2 -0.038791 0.093868 -0.007167 0.007119 -0.081358 -0.095991 2C 1dxz 0.074199 0.036749 0.019793 -0.017404 -0.125323 -0.047282 2C 1dyz -0.017618 0.127618 -0.031418 0.024615 0.172837 0.085617 2C 1dx2y2 -0.034562 -0.040481 -0.027041 0.080612 0.025247 -0.025979 2C 1dxy 0.121795 0.006545 0.050494 -0.163254 0.102858 0.207131 2C 2dz2 0.004047 0.391016 0.011457 -0.010948 -0.350837 -0.223520 2C 2dxz 0.039543 0.135971 0.005844 0.007507 -0.450464 -0.249131 2C 2dyz -0.040247 0.650655 -0.069143 0.065674 0.367779 0.184786 2C 2dx2y2 -0.119998 -0.122920 -0.066436 0.202460 0.179998 -0.025243 2C 2dxy 0.232555 0.120865 0.089784 -0.405580 0.288405 0.524281 2C 1f0 -0.117576 0.004877 -0.037062 0.185408 -0.141534 -0.234911 2C 1f+1 0.093300 0.025739 0.022448 -0.131296 0.131306 0.229860 2C 1f-1 0.049591 0.141719 0.018122 -0.057216 -0.149765 -0.048779 2C 1f+2 0.052637 -0.099290 0.033230 -0.049577 -0.248230 -0.105909 2C 1f-2 0.009563 -0.013809 -0.005303 0.048705 -0.158022 -0.066896 2C 1f+3 -0.030052 0.104629 -0.040596 0.083275 -0.013475 -0.073134 2C 1f-3 -0.017346 -0.047031 -0.021836 0.055733 0.219420 0.125064 3C 1s 0.000456 0.002825 0.000409 0.000883 -0.000250 0.001949 3C 2s 0.001031 0.012704 0.001042 0.002022 -0.003750 0.001445 3C 3s -0.006407 -0.422518 -0.004411 -0.014701 0.106081 -0.033459 3C 4s 0.037565 1.766725 0.004014 0.011120 -0.398467 0.147598 3C 5s -0.060478 -0.093837 -0.057958 0.158672 -0.079610 0.319280 3C 1pz 0.004132 -0.057254 0.000130 -0.003160 0.014474 -0.004147 3C 1px -0.009850 -0.036943 -0.003656 -0.009023 0.011555 -0.001386 3C 1py -0.001691 0.106715 0.001701 0.006780 -0.033473 0.007793 3C 2pz 0.211907 0.884158 -0.182541 -0.363325 -0.972453 -1.383505 3C 2px -0.299369 0.612994 0.519193 0.840587 -0.187882 0.440004 3C 2py -0.145507 -1.595621 0.066389 -0.036286 -0.575500 -1.571765 3C 3pz -0.012972 0.017704 0.007566 0.080497 0.095464 0.273864 3C 3px -0.007292 0.011111 -0.032428 -0.123478 -0.006958 -0.065150 3C 3py 0.017030 0.069785 0.006360 -0.033834 0.207849 0.223485 3C 1dz2 -0.077260 -0.013345 0.064387 0.097880 0.037132 0.123341 3C 1dxz 0.097023 0.041765 -0.075970 -0.118650 -0.057189 -0.164270 3C 1dyz 0.030498 -0.108177 -0.007942 -0.049756 -0.236083 -0.431947 3C 1dx2y2 0.051704 -0.092427 -0.037159 -0.039807 0.158313 0.164205 3C 1dxy -0.061907 -0.070913 -0.000117 -0.020026 -0.033978 -0.058114 3C 2dz2 -0.172371 -0.133016 0.134033 0.240595 0.072966 0.214768 3C 2dxz 0.210584 0.165270 -0.161797 -0.305377 -0.239174 -0.545083 3C 2dyz 0.008211 -0.579338 -0.014338 -0.122308 -0.549999 -1.156612 3C 2dx2y2 0.057692 -0.345589 -0.073458 -0.094503 0.621779 0.722753 3C 2dxy -0.011294 -0.343411 -0.055282 -0.087064 -0.021004 -0.189135 3C 1f0 0.054129 -0.119767 -0.071608 -0.107505 0.192390 0.182982 3C 1f+1 -0.063417 -0.078979 0.045952 0.094135 0.258436 0.421782 3C 1f-1 -0.017729 -0.076452 0.025695 0.001936 -0.238312 -0.399562 3C 1f+2 0.033299 -0.042800 0.008004 0.018825 0.177646 0.235839 3C 1f-2 0.022374 -0.115787 -0.021830 -0.061536 -0.217022 -0.387069 3C 1f+3 0.137405 0.036777 -0.092302 -0.178732 -0.034247 -0.192452 3C 1f-3 0.048505 -0.049231 -0.016028 -0.070151 -0.130243 -0.282255 4C 1s 0.000204 0.002111 -0.000524 -0.002286 0.005213 0.001537 4C 2s -0.000268 -0.006062 -0.000763 -0.004539 0.009870 0.000955 4C 3s 0.053518 0.826207 -0.032896 -0.057827 0.317617 0.288333 4C 4s -0.306373 -4.335233 0.181769 0.426670 -1.624256 -1.520842 4C 5s -0.050537 0.081524 0.014445 0.049628 0.245658 -0.130729 4C 1pz 0.041760 -0.013367 0.021993 0.024609 -0.007651 0.008489 4C 1px -0.119296 0.005859 -0.079827 -0.049347 0.002310 0.007501 4C 1py -0.021621 -0.002069 -0.019870 -0.006894 -0.008002 -0.011265 4C 2pz 0.559225 0.916554 -0.179689 -0.183830 -0.568040 -0.038710 4C 2px -1.612633 0.289569 0.598209 0.574873 0.225067 -0.739253 4C 2py -0.306160 0.583092 0.139871 0.146426 -0.402191 -0.340590 4C 3pz 0.125138 -0.541650 -0.189750 -0.044871 -0.125975 -0.443169 4C 3px -0.426917 -0.035737 0.517909 -0.409451 0.039173 -0.263775 4C 3py -0.088918 -0.378829 0.096046 -0.171859 -0.162188 -0.342984 4C 1dz2 0.107842 -0.077301 -0.012417 0.074955 -0.032567 -0.031273 4C 1dxz -0.209591 0.013997 0.048603 -0.114800 0.042398 0.002728 4C 1dyz -0.017045 -0.133638 0.010464 0.022374 0.030903 0.015767 4C 1dx2y2 -0.014918 -0.033261 -0.000641 0.028590 -0.117455 -0.066192 4C 1dxy -0.146599 -0.051925 0.046175 -0.091986 -0.023459 0.010664 4C 2dz2 0.189961 -0.312536 -0.038890 -0.232735 -0.010434 0.120878 4C 2dxz -0.339735 -0.013870 0.000859 0.369507 0.261878 -0.121934 4C 2dyz 0.010009 -0.559983 0.005858 -0.021917 -0.058653 -0.055529 4C 2dx2y2 -0.012932 -0.047281 0.042308 0.037920 -0.366442 -0.217154 4C 2dxy -0.323774 -0.180949 0.002637 0.427976 -0.133392 -0.405007 4C 1f0 0.055798 0.046749 -0.006764 0.012902 0.178253 0.151815 4C 1f+1 -0.056616 0.046303 -0.010451 -0.043369 0.198947 0.070462 4C 1f-1 0.073708 0.150365 0.000236 -0.057315 0.029440 0.072100 4C 1f+2 0.034381 -0.061476 0.010743 -0.075800 -0.061141 -0.025026 4C 1f-2 -0.129900 0.074601 -0.022136 0.031455 0.037346 -0.099836 4C 1f+3 -0.006428 0.011387 -0.003250 -0.045923 -0.047980 -0.063535 4C 1f-3 0.063464 0.013379 -0.006758 -0.064750 0.079393 0.090713 5C 1s -0.000382 0.002422 0.000099 0.001642 0.005167 0.012539 5C 2s -0.001767 -0.005136 0.000481 0.003093 0.009412 0.021522 5C 3s 0.066340 0.803900 -0.021188 0.058694 0.355331 0.872376 5C 4s -0.298872 -4.258379 0.069279 -0.417238 -1.824686 -4.798591 5C 5s 0.055812 0.173459 0.006512 -0.090065 0.223900 -0.056570 5C 1pz 0.037684 -0.002289 -0.020346 0.019293 -0.009565 -0.016963 5C 1px -0.119037 0.005216 0.060117 -0.071809 -0.002419 -0.009945 5C 1py -0.024008 0.012667 0.016625 -0.010854 0.001830 0.038724 5C 2pz 0.535111 0.463922 0.179296 -0.259196 -0.446851 -0.729059 5C 2px -1.556518 0.396376 -0.511651 0.724050 -0.286291 0.224645 5C 2py -0.349639 -0.931954 -0.140470 0.149091 0.515951 0.534668 5C 3pz 0.122491 -0.279410 0.171028 0.098605 -0.168180 -0.368348 5C 3px -0.470971 -0.161908 -0.626049 -0.185436 -0.111928 0.091720 5C 3py -0.047255 0.430504 -0.099954 -0.112024 0.161451 0.183736 5C 1dz2 0.064527 0.067457 0.038182 0.067656 0.110624 0.258959 5C 1dxz -0.093611 0.007285 -0.046367 -0.051105 0.073539 0.134787 5C 1dyz -0.083227 0.145548 -0.046474 -0.037476 -0.019415 0.006690 5C 1dx2y2 -0.127144 0.034111 -0.052158 -0.060313 -0.034203 -0.058082 5C 1dxy 0.191595 0.046205 0.069453 0.097597 -0.023314 -0.028885 5C 2dz2 0.157479 0.230843 -0.062924 -0.154969 0.289332 0.410909 5C 2dxz -0.208029 -0.040701 0.054410 0.295012 0.285468 0.565046 5C 2dyz -0.117481 0.523993 0.038006 0.232326 0.155373 0.616815 5C 2dx2y2 -0.205250 0.171386 0.055088 0.227053 -0.261128 -0.321808 5C 2dxy 0.332950 0.237115 -0.033162 -0.379931 -0.057061 -0.151176 5C 1f0 -0.029142 -0.085908 0.002357 0.040528 0.037843 0.025946 5C 1f+1 0.051407 0.002239 -0.010722 -0.035331 0.075818 0.121106 5C 1f-1 -0.074894 0.017034 0.016327 0.047043 0.136786 0.272917 5C 1f+2 -0.061418 -0.110059 -0.003108 -0.042116 -0.005468 -0.007374 5C 1f-2 0.107261 -0.076391 -0.015025 -0.079421 -0.078454 -0.213905 5C 1f+3 -0.006583 0.083853 -0.033904 -0.053788 0.179108 0.348072 5C 1f-3 -0.089386 -0.040693 0.008918 -0.023667 -0.198187 -0.256583 6C 1s 0.000759 0.002433 -0.000231 -0.001620 0.008476 -0.010586 6C 2s 0.001135 -0.005151 -0.000402 -0.002958 0.015575 -0.018104 6C 3s 0.043999 0.808291 -0.006543 -0.062067 0.529897 -0.696830 6C 4s -0.288370 -4.277474 0.079114 0.431772 -2.818505 3.937182 6C 5s 0.003577 0.175304 -0.022901 0.086636 0.243115 0.121278 6C 1pz 0.037387 -0.003742 -0.020377 0.019583 0.011425 -0.015831 6C 1px -0.118307 0.013804 0.059860 -0.071716 0.005961 -0.009238 6C 1py -0.025755 -0.008596 0.017571 -0.011382 -0.016400 0.040017 6C 2pz 0.458207 -0.534737 0.194820 -0.252317 0.644572 -0.501008 6C 2px -1.590020 -0.165517 -0.499315 0.723803 0.056041 0.375689 6C 2py -0.216235 0.970814 -0.171899 0.141871 -0.618029 0.288812 6C 3pz 0.145903 0.264867 0.167789 0.095832 0.206199 -0.262041 6C 3px -0.453481 0.204479 -0.626349 -0.188759 0.005813 0.138393 6C 3py -0.084707 -0.421464 -0.099769 -0.104008 -0.078862 0.081284 6C 1dz2 -0.053761 0.075763 -0.040634 -0.066647 0.172480 -0.199462 6C 1dxz 0.093989 -0.004744 0.046416 0.052066 0.101347 -0.103067 6C 1dyz 0.102694 0.134050 0.041230 0.036154 -0.011870 -0.025397 6C 1dx2y2 0.130599 0.016666 0.051570 0.059433 -0.052265 0.043181 6C 1dxy -0.182827 0.071550 -0.071434 -0.098104 -0.029525 0.022568 6C 2dz2 -0.124517 0.257397 0.055038 0.153356 0.334727 -0.282022 6C 2dxz 0.197381 -0.074314 -0.053540 -0.292722 0.432035 -0.420404 6C 2dyz 0.187525 0.499268 -0.056096 -0.234005 0.317307 -0.535983 6C 2dx2y2 0.226639 0.131928 -0.058815 -0.228907 -0.286677 0.205627 6C 2dxy -0.293539 0.288659 0.025656 0.376394 -0.140440 0.130654 6C 1f0 -0.016115 0.090424 -0.000623 0.040100 -0.040902 0.010034 6C 1f+1 0.050212 -0.011317 -0.010670 -0.035043 -0.092504 0.081445 6C 1f-1 -0.075119 -0.005745 0.015760 0.045908 -0.203194 0.194874 6C 1f+2 -0.045922 0.117400 -0.006700 -0.042400 0.001195 -0.014245 6C 1f-2 0.116175 0.058854 -0.018511 -0.079901 0.140071 -0.174914 6C 1f+3 -0.017606 -0.084482 -0.030686 -0.053641 -0.252192 0.252094 6C 1f-3 -0.083492 0.053933 0.006869 -0.024107 0.231184 -0.161817 7C 1s 0.000065 0.002190 0.000308 0.002305 0.008185 0.000985 7C 2s -0.000718 -0.005896 0.000705 0.004482 0.014453 0.003671 7C 3s 0.070586 0.827731 0.003449 0.059019 0.581338 -0.163238 7C 4s -0.346114 -4.347747 -0.010107 -0.445147 -3.066285 0.819451 7C 5s 0.046649 0.073148 -0.018301 -0.071871 0.184210 0.223142 7C 1pz 0.041727 0.008168 0.021463 0.025733 0.012509 0.016122 7C 1px -0.119285 0.008554 -0.079975 -0.048941 -0.002083 0.007353 7C 1py -0.022657 0.004737 -0.020549 -0.006135 0.014494 -0.005062 7C 2pz 0.451228 -0.987732 -0.141799 -0.201449 0.635611 0.101139 7C 2px -1.618140 -0.044703 0.604028 0.578092 0.054151 -0.803142 7C 2py -0.369921 -0.528952 0.161739 0.143521 0.627124 -0.246430 7C 3pz 0.245227 0.509760 -0.233182 -0.055383 0.279498 -0.432113 7C 3px -0.410251 0.108295 0.511585 -0.412428 0.067658 -0.271347 7C 3py -0.006820 0.386681 0.068137 -0.177082 0.338012 -0.303654 7C 1dz2 -0.117081 -0.059705 0.016165 -0.076701 -0.059311 0.021703 7C 1dxz 0.209173 -0.018501 -0.048398 0.112681 0.046856 0.015721 7C 1dyz -0.001976 -0.134953 -0.004693 -0.021906 0.038627 -0.014129 7C 1dx2y2 0.010546 -0.035384 0.002395 -0.030800 -0.192394 0.026037 7C 1dxy 0.137438 -0.075665 -0.043528 0.089740 -0.037503 -0.022657 7C 2dz2 -0.222164 -0.282543 0.048328 0.227152 0.031282 -0.119234 7C 2dxz 0.339327 -0.057960 -0.000003 -0.374443 0.290032 0.209891 7C 2dyz -0.087452 -0.553957 0.013033 0.018789 -0.145504 0.013972 7C 2dx2y2 -0.004462 -0.051835 -0.038104 -0.031977 -0.544432 0.089533 7C 2dxy 0.287155 -0.222627 0.005892 -0.425857 -0.375474 0.353838 7C 1f0 0.048479 -0.054586 -0.004265 0.012127 -0.292425 0.101821 7C 1f+1 -0.065580 -0.038782 -0.009340 -0.043094 -0.282513 0.013080 7C 1f-1 0.051585 -0.158094 0.006840 -0.058753 -0.082828 0.055640 7C 1f+2 0.048584 0.057914 0.010084 -0.081660 0.086610 0.001298 7C 1f-2 -0.136415 -0.058302 -0.018615 0.027973 -0.005511 -0.115672 7C 1f+3 -0.007192 -0.010557 -0.003240 -0.046839 0.094565 -0.051987 7C 1f-3 0.055422 -0.021800 -0.006258 -0.061932 -0.137861 0.062543 8C 1s 0.000025 0.002868 -0.000509 -0.000818 0.000575 -0.002259 8C 2s 0.000928 0.012754 -0.001460 -0.001965 -0.002389 -0.003745 8C 3s -0.052208 -0.420289 0.018695 0.018343 0.085351 0.089221 8C 4s 0.204014 1.756742 -0.063541 -0.029147 -0.331461 -0.341453 8C 5s 0.057238 -0.094616 0.048132 -0.148498 0.095256 -0.369052 8C 1pz 0.011836 0.056187 -0.001651 -0.003395 -0.010592 -0.011897 8C 1px -0.004514 0.038444 -0.004867 -0.009224 -0.009044 -0.007371 8C 1py -0.016780 -0.105744 0.005451 0.007389 0.027901 0.026002 8C 2pz 0.082018 -0.912773 -0.146513 -0.350398 1.229626 -0.833804 8C 2px -0.380418 -0.542134 0.541406 0.838777 -0.063474 0.496021 8C 2py 0.079053 1.608064 0.015890 -0.039273 0.884376 -1.275775 8C 3pz -0.016254 -0.016257 0.009048 0.077938 -0.164017 0.214067 8C 3px -0.010337 -0.010927 -0.031554 -0.122469 0.038665 -0.055162 8C 3py 0.008742 -0.070677 0.005891 -0.033141 -0.219718 0.117579 8C 1dz2 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0.010621 -0.025645 0.011877 34O 1px 0.144230 -0.044843 0.066676 0.036187 -0.034576 0.040346 34O 1py -0.111985 -0.041036 -0.101910 0.000144 0.004981 0.000849 34O 2pz -0.012236 -0.091059 -0.236229 -0.062835 0.070437 -0.050777 34O 2px -0.717633 0.320717 -0.200234 0.101229 0.585641 -0.523520 34O 2py 0.259477 0.040541 0.337873 -0.012749 -0.132978 0.131925 34O 3pz -0.381337 -0.391463 -0.146535 -0.219195 -0.079250 0.144066 34O 3px -0.588771 0.177435 -0.638081 -0.065464 0.174740 -0.155792 34O 3py 0.648248 0.466822 0.395682 0.356265 -0.074338 -0.085664 34O 1dz2 -0.008470 -0.000578 -0.007928 0.005555 0.009012 -0.002733 34O 1dxz -0.004495 0.006309 -0.000485 0.009985 -0.011921 0.011995 34O 1dyz -0.033626 -0.015575 0.003555 0.013460 0.000076 0.012545 34O 1dx2y2 -0.010184 -0.013889 0.019100 0.004828 -0.019265 0.020426 34O 1dxy -0.000590 -0.007220 -0.006294 -0.009729 0.018637 -0.018017 34O 2dz2 0.109321 -0.081891 -0.003599 0.000002 -0.101450 0.112140 34O 2dxz 0.096126 0.021035 0.056811 0.035512 -0.006484 -0.016187 34O 2dyz -0.114555 -0.097755 -0.130455 -0.016789 0.006933 0.034132 34O 2dx2y2 -0.292200 0.033574 -0.111914 -0.027625 0.184090 -0.143077 34O 2dxy -0.011047 -0.108736 -0.088016 -0.066618 -0.072001 0.120308 34O 1f0 0.006434 -0.002377 -0.022603 0.046295 -0.005831 0.004275 34O 1f+1 -0.014149 0.007906 -0.025821 -0.009583 -0.022827 0.013510 34O 1f-1 -0.010406 0.009738 0.009409 0.030657 -0.039929 0.037777 34O 1f+2 -0.030880 0.022056 0.000977 0.030134 -0.035934 0.032224 34O 1f-2 -0.015378 -0.018614 -0.000431 -0.006564 -0.007708 0.014758 34O 1f+3 -0.022957 0.026733 -0.005094 -0.018034 0.033726 -0.031471 34O 1f-3 -0.011679 0.013174 0.031902 -0.005381 0.001871 0.007915 35O 1s -0.005338 0.003818 -0.009142 0.003554 0.000132 0.002474 35O 2s -0.026237 0.014989 -0.033240 0.015036 0.005200 0.007110 35O 3s 0.372798 -0.156043 0.289326 -0.193377 -0.196644 -0.008789 35O 4s -1.343746 0.069696 -0.392117 0.617877 0.925448 -0.213579 35O 5s 0.723621 2.131659 0.216977 0.674334 0.799403 -1.086326 35O 1pz 0.105319 0.046102 -0.098345 0.015702 -0.014361 0.026326 35O 1px 0.129162 -0.052655 -0.019689 -0.000363 -0.039705 0.035396 35O 1py 0.110356 0.012506 -0.073927 0.025940 -0.025702 0.010897 35O 2pz -0.200582 -0.065001 0.329419 -0.049966 0.089481 -0.077876 35O 2px -0.664116 0.314558 0.122255 0.251509 0.629688 -0.370320 35O 2py -0.363674 0.065353 0.270297 0.008043 0.289329 -0.118957 35O 3pz -0.667322 -0.530354 0.304934 -0.367617 -0.010456 0.174564 35O 3px -0.415279 0.300574 0.516198 -0.058406 0.391739 -0.499405 35O 3py -0.560707 -0.199600 0.391220 -0.280033 0.081120 -0.141009 35O 1dz2 0.020925 0.016158 0.010711 -0.011223 0.013044 -0.007037 35O 1dxz -0.012428 0.001566 -0.002640 0.012026 -0.004071 -0.011134 35O 1dyz 0.030905 0.017561 -0.003806 -0.006092 0.000856 -0.001603 35O 1dx2y2 0.002638 -0.009147 -0.012204 -0.002742 -0.005677 0.004817 35O 1dxy 0.003319 -0.001580 -0.014719 0.005131 -0.016453 -0.005768 35O 2dz2 0.210971 0.010071 -0.097571 0.014690 -0.141259 0.071681 35O 2dxz 0.020446 0.050831 -0.029703 0.084307 -0.009036 0.039916 35O 2dyz 0.121487 0.122704 -0.144196 0.093984 -0.014172 0.033147 35O 2dx2y2 -0.212171 0.039260 0.055916 -0.008307 0.174799 -0.107072 35O 2dxy -0.130947 0.097854 -0.007553 0.045592 0.116671 -0.040693 35O 1f0 0.010534 -0.013793 0.017045 0.005041 -0.020450 0.007323 35O 1f+1 -0.020101 0.029939 0.012785 0.017408 0.030432 -0.021152 35O 1f-1 0.010220 -0.003428 -0.018949 -0.044606 0.044411 0.012559 35O 1f+2 -0.031656 -0.005034 -0.017429 0.004488 0.006697 -0.018024 35O 1f-2 -0.000266 0.022471 -0.019839 0.002175 0.000464 -0.019727 35O 1f+3 -0.020602 0.014382 -0.017874 -0.017502 -0.008931 -0.001600 35O 1f-3 -0.019310 0.010285 0.022151 -0.015893 -0.026527 0.018046 570 571 572 573 574 575 4.44801 4.45753 4.46323 4.50757 4.51213 4.51287 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.002247 0.000969 -0.000150 -0.001858 0.002478 0.003470 0Cu 2s -0.001726 0.001006 -0.000018 -0.002390 0.002890 0.004025 0Cu 3s -0.033796 0.015018 -0.002094 -0.029494 0.038927 0.054487 0Cu 4s 0.047339 -0.023035 0.001848 0.054121 -0.062500 -0.086545 0Cu 5s -0.028005 0.024801 0.015164 -0.137374 0.058924 0.048010 0Cu 6s 0.061020 0.001373 0.014683 0.104774 0.053746 0.069325 0Cu 1pz 0.001938 -0.000407 -0.002790 0.002689 -0.006024 0.000612 0Cu 1px -0.000685 0.000055 -0.000915 0.000015 -0.000389 0.002961 0Cu 1py 0.003655 0.000680 0.000920 0.006614 0.006783 0.006304 0Cu 2pz -0.009013 0.001462 0.012891 -0.011521 0.025704 -0.003448 0Cu 2px 0.003453 -0.000302 0.004362 -0.000397 0.001935 -0.012686 0Cu 2py -0.017350 -0.003086 -0.004265 -0.028759 -0.029626 -0.027621 0Cu 3pz 0.026858 -0.001371 -0.036039 0.026591 -0.058509 0.012886 0Cu 3px -0.013193 0.001128 -0.013417 0.003163 -0.005808 0.029485 0Cu 3py 0.049609 0.008326 0.012507 0.068998 0.070076 0.065296 0Cu 1dz2 -0.003608 0.024922 0.044918 -0.008949 0.015436 0.005364 0Cu 1dxz 0.058330 -0.014985 -0.027435 -0.005340 -0.013051 0.013677 0Cu 1dyz -0.001945 0.069148 0.090429 -0.010699 -0.025330 -0.016341 0Cu 1dx2y2 -0.040266 0.002203 -0.015717 0.004328 -0.035194 -0.033941 0Cu 1dxy 0.025233 0.028810 0.043342 0.023792 0.029592 0.046741 0Cu 2dz2 0.003480 -0.058189 -0.099982 0.018589 -0.029950 -0.012616 0Cu 2dxz -0.118475 0.032151 0.056165 0.011692 0.023490 -0.028653 0Cu 2dyz 0.004301 -0.161290 -0.207861 0.022206 0.055564 0.035779 0Cu 2dx2y2 0.087010 -0.005893 0.029405 -0.009794 0.074629 0.074666 0Cu 2dxy -0.047448 -0.066945 -0.095778 -0.046612 -0.062301 -0.100342 0Cu 3dz2 0.030469 0.100590 0.146340 -0.024986 0.011744 0.047935 0Cu 3dxz 0.137833 -0.048884 -0.061432 -0.040279 0.017683 0.001166 0Cu 3dyz -0.000188 0.274712 0.330865 -0.016295 -0.069242 -0.054689 0Cu 3dx2y2 -0.141278 0.011870 -0.026316 0.047900 -0.084631 -0.122005 0Cu 3dxy 0.023031 0.112949 0.128464 0.001084 0.052630 0.110002 0Cu 4pz -0.046870 0.008222 0.021047 -0.063316 0.149584 0.031537 0Cu 4px 0.056654 0.002947 0.011888 -0.015439 0.004719 -0.050387 0Cu 4py 0.044144 -0.017057 -0.020562 -0.141377 -0.039997 0.005273 0Cu 4dz2 0.048503 0.016957 0.140410 -0.032215 -0.202640 0.200303 0Cu 4dxz -0.087203 -0.035183 0.066913 -0.189057 0.201271 -0.282898 0Cu 4dyz 0.155643 0.047780 0.627095 0.055822 -0.105153 0.091244 0Cu 4dx2y2 0.106588 0.003185 0.119433 0.235965 0.155050 -0.007904 0Cu 4dxy -0.169897 -0.006338 0.203441 -0.289056 -0.184238 -0.053697 0Cu 1f0 -0.002713 -0.000952 0.007695 0.007991 0.001765 0.002831 0Cu 1f+1 0.003418 0.002253 -0.004906 0.003093 -0.003525 0.004423 0Cu 1f-1 0.010677 -0.001524 0.006160 0.009050 -0.005054 0.006608 0Cu 1f+2 -0.003593 -0.002746 0.008390 -0.002699 0.009620 -0.003743 0Cu 1f-2 0.003450 0.003660 -0.007497 0.007774 0.004061 -0.004539 0Cu 1f+3 0.006109 0.000780 -0.001221 -0.006633 -0.004973 0.007163 0Cu 1f-3 0.004110 -0.002297 0.008814 0.005263 -0.000851 -0.004610 1Cu 1s 0.004984 0.000375 0.001284 0.000481 0.002029 0.002828 1Cu 2s 0.004635 0.000452 0.001310 0.000796 0.002402 0.003374 1Cu 3s 0.076339 0.005909 0.019854 0.007883 0.031945 0.044549 1Cu 4s -0.111433 -0.009613 -0.030082 -0.019667 -0.050834 -0.071780 1Cu 5s 0.051332 0.013493 0.026847 0.107506 0.017669 0.040667 1Cu 6s -0.040376 0.006076 -0.015693 -0.122548 0.027820 0.065043 1Cu 1pz 0.002216 0.001578 -0.002097 0.002384 -0.004225 0.006362 1Cu 1px -0.002851 0.000623 -0.001145 0.000911 -0.003341 -0.000056 1Cu 1py 0.003390 -0.000652 0.000816 0.008089 -0.002112 -0.007278 1Cu 2pz -0.010174 -0.007030 0.009927 -0.010513 0.018999 -0.026936 1Cu 2px 0.012492 -0.002822 0.005331 -0.004231 0.014492 -0.000052 1Cu 2py -0.016353 0.002913 -0.003748 -0.035273 0.009239 0.031976 1Cu 3pz 0.029232 0.017763 -0.029343 0.025946 -0.048718 0.059691 1Cu 3px -0.031733 0.007718 -0.015468 0.011946 -0.034374 0.001504 1Cu 3py 0.048558 -0.007871 0.010733 0.084585 -0.021301 -0.076279 1Cu 1dz2 -0.001071 0.040544 -0.032368 0.007490 -0.008014 0.020284 1Cu 1dxz -0.053747 -0.027607 0.019862 -0.001154 0.033592 -0.014971 1Cu 1dyz -0.005576 0.086274 -0.066772 0.012353 0.003175 -0.032606 1Cu 1dx2y2 0.040974 -0.006246 0.013036 0.004057 -0.011368 -0.047614 1Cu 1dxy -0.027351 0.037208 -0.035605 -0.034993 0.031488 0.041253 1Cu 2dz2 0.005168 -0.091499 0.071567 -0.015379 0.014450 -0.040854 1Cu 2dxz 0.106809 0.057286 -0.040655 0.002795 -0.069330 0.028262 1Cu 2dyz 0.012640 -0.201077 0.152437 -0.025499 -0.007448 0.071893 1Cu 2dx2y2 -0.085083 0.010500 -0.023886 -0.008640 0.026549 0.102203 1Cu 2dxy 0.054122 -0.085159 0.077648 0.070754 -0.068607 -0.088042 1Cu 3dz2 -0.036744 0.143490 -0.099087 0.014994 0.024895 0.037491 1Cu 3dxz -0.112335 -0.071334 0.042547 0.022239 0.037985 -0.003303 1Cu 3dyz -0.026923 0.340212 -0.232580 0.018687 0.003031 -0.099856 1Cu 3dx2y2 0.122892 -0.004723 0.018683 -0.017975 -0.068244 -0.135277 1Cu 3dxy -0.040205 0.134225 -0.097920 -0.027311 0.094439 0.091450 1Cu 4pz -0.042771 -0.007535 0.011526 -0.032208 0.029018 -0.151857 1Cu 4px 0.062749 -0.015412 0.013587 -0.023439 0.041029 0.000883 1Cu 4py 0.036626 0.024343 -0.017969 -0.132450 -0.030026 0.003050 1Cu 4dz2 -0.068083 0.021451 -0.144935 0.002075 0.298192 -0.120263 1Cu 4dxz 0.062570 0.025221 -0.068178 0.234142 -0.353534 0.105999 1Cu 4dyz -0.166575 0.162053 -0.617363 -0.074975 0.153681 -0.084965 1Cu 4dx2y2 -0.060448 0.033502 -0.116368 -0.247081 -0.102672 0.119952 1Cu 4dxy 0.196128 0.049450 -0.210082 0.306057 0.105698 -0.139872 1Cu 1f0 -0.002323 -0.001457 0.007839 0.008079 -0.000197 -0.002012 1Cu 1f+1 0.003637 -0.000976 -0.005821 0.003071 -0.003943 0.001251 1Cu 1f-1 0.010967 0.000792 0.006585 0.009523 -0.007345 0.003387 1Cu 1f+2 -0.003814 -0.000902 0.008641 -0.002222 0.007146 -0.007267 1Cu 1f-2 0.003905 -0.002888 -0.008920 0.007532 0.006367 0.000075 1Cu 1f+3 0.005979 0.000410 -0.001275 -0.005719 -0.009316 0.000390 1Cu 1f-3 0.003865 0.000184 0.009196 0.004105 0.005270 0.003466 2C 1s 0.002867 -0.002708 -0.000386 0.012320 -0.007583 0.007842 2C 2s 0.003709 -0.009804 -0.000783 0.021668 -0.015938 0.013032 2C 3s -0.079777 0.168950 0.038289 -0.100059 0.223874 -0.072319 2C 4s 0.315239 -0.472128 -0.199579 -0.036486 -0.564659 0.139309 2C 5s 0.435909 -0.304220 0.020492 2.309425 -1.553553 1.671769 2C 1pz -0.020638 0.057699 0.010722 -0.083896 0.099442 -0.056505 2C 1px -0.007574 0.011825 0.010041 -0.020176 0.008717 -0.035836 2C 1py -0.010737 0.032716 0.003917 -0.051614 0.038748 -0.031572 2C 2pz 1.683546 0.459365 0.077412 1.150981 -1.106351 0.789698 2C 2px 0.822386 0.508466 -1.333013 0.188166 0.599898 0.745968 2C 2py -0.941798 -1.383962 -0.334056 1.237424 -0.924152 1.092273 2C 3pz -0.197560 -0.249233 -0.033399 0.378029 -0.305150 0.286354 2C 3px -0.112108 -0.136801 0.226117 0.109073 -0.254834 0.011806 2C 3py 0.232857 0.128624 0.047288 0.041458 -0.005780 -0.024068 2C 1dz2 -0.099385 -0.156970 -0.064782 0.172399 -0.104702 0.166474 2C 1dxz -0.198361 -0.210405 0.125640 0.124493 -0.185444 0.039969 2C 1dyz 0.360992 0.235397 -0.124496 0.095963 0.014663 0.118221 2C 1dx2y2 0.025067 0.059202 -0.099483 -0.083110 0.127363 -0.019537 2C 1dxy 0.186156 0.148249 0.259869 -0.037774 -0.106667 -0.151534 2C 2dz2 -0.377916 -0.545184 -0.069822 0.424044 -0.456592 0.376846 2C 2dxz -0.702243 -0.668173 0.139740 0.223503 -0.336536 0.212156 2C 2dyz 0.993820 0.467803 -0.379329 0.442245 -0.098164 0.420943 2C 2dx2y2 0.281635 0.272978 -0.336638 -0.111020 0.252459 0.071684 2C 2dxy 0.607468 0.390465 0.579005 0.017497 -0.299893 -0.233079 2C 1f0 -0.258769 -0.177107 -0.305746 -0.042026 0.120568 0.109746 2C 1f+1 0.239625 0.216497 0.236311 -0.068996 -0.052352 -0.126594 2C 1f-1 -0.197798 -0.226247 0.081089 -0.008762 -0.118449 -0.030869 2C 1f+2 -0.465770 -0.372128 0.190853 0.067363 -0.201243 0.011448 2C 1f-2 -0.298500 -0.204103 0.095871 -0.176086 0.006005 -0.146708 2C 1f+3 0.040666 -0.062493 -0.122624 0.255910 -0.116575 0.231031 2C 1f-3 0.334921 0.371725 -0.092440 -0.284681 0.290207 -0.204633 3C 1s 0.000538 0.003261 -0.001736 -0.010876 -0.010746 0.007148 3C 2s 0.001351 0.010212 -0.001742 -0.020305 -0.020510 0.008813 3C 3s 0.023865 -0.182342 0.013481 0.205309 0.160112 0.092159 3C 4s -0.151956 0.547614 -0.086389 -0.504131 -0.139230 -0.351246 3C 5s 0.256467 0.398439 -0.309234 -2.262709 -1.906902 1.653767 3C 1pz -0.002435 -0.029892 0.003037 0.043485 0.042908 -0.020137 3C 1px -0.001733 -0.018760 -0.004353 0.025129 0.042773 0.020304 3C 1py -0.007534 0.061636 -0.010372 -0.112899 -0.085887 0.024197 3C 2pz 0.294913 1.243297 -0.008077 -1.433441 -0.728732 1.014933 3C 2px 0.159703 0.140629 1.184348 -0.416110 -1.288826 -0.925947 3C 2py 0.499998 0.113473 1.170874 1.343210 0.724088 -1.189920 3C 3pz -0.026718 -0.103179 -0.038092 0.048941 -0.062372 0.004899 3C 3px -0.021454 0.027853 -0.226639 -0.074875 0.084419 0.191582 3C 3py -0.134722 -0.216107 -0.148182 0.437251 0.400870 -0.135117 3C 1dz2 0.003704 -0.071559 0.167725 0.077164 -0.093268 -0.212457 3C 1dxz 0.001820 0.110497 -0.198769 -0.153949 0.065751 0.281866 3C 1dyz 0.104835 0.202532 0.143598 0.017385 0.051269 -0.044398 3C 1dx2y2 -0.082727 -0.176162 -0.216400 0.210717 0.275423 0.048012 3C 1dxy 0.020538 -0.008473 0.117018 0.111464 0.018128 -0.162724 3C 2dz2 0.057644 -0.194716 0.473366 0.367327 -0.130632 -0.528060 3C 2dxz 0.032928 0.337400 -0.410929 -0.320978 0.169106 0.619489 3C 2dyz 0.289574 0.370393 0.507379 0.266505 0.285103 -0.316810 3C 2dx2y2 -0.233312 -0.613876 -0.617789 0.564320 0.555861 0.076919 3C 2dxy 0.047802 -0.048585 0.088432 0.283018 0.247993 -0.111575 3C 1f0 -0.086161 -0.194859 -0.289762 0.146635 0.233618 0.157813 3C 1f+1 -0.091175 -0.335415 0.005152 0.438105 0.222030 -0.327175 3C 1f-1 0.093455 0.182325 0.227143 0.022206 0.036541 -0.160044 3C 1f+2 -0.063922 -0.127447 -0.234214 -0.112766 -0.026439 0.284399 3C 1f-2 0.096303 0.190930 0.173035 -0.069868 -0.037414 -0.026754 3C 1f+3 -0.039108 0.059417 -0.339031 0.028567 0.326048 0.245227 3C 1f-3 0.052885 0.155355 -0.059263 -0.043726 0.071623 0.104556 4C 1s 0.014550 -0.001554 -0.001750 0.018387 -0.015777 0.012443 4C 2s 0.024711 -0.004763 -0.001516 0.032490 -0.029094 0.020709 4C 3s 0.982494 0.321711 -0.187503 1.102712 -0.844749 0.784162 4C 4s -5.452026 -1.205539 1.039759 -6.686099 5.251585 -4.646625 4C 5s -0.065764 -0.023463 0.115066 -1.429655 0.982857 -0.947392 4C 1pz -0.050861 0.028605 0.010462 -0.097618 0.068518 -0.082152 4C 1px -0.014687 0.005261 0.000127 -0.021291 0.008084 -0.020820 4C 1py -0.025424 0.013669 0.016196 -0.045886 0.048313 -0.055904 4C 2pz -0.433356 -0.566146 0.376509 -0.357119 0.625003 0.543504 4C 2px 0.138311 -0.031289 -1.396368 -0.286335 -1.049926 -1.988572 4C 2py -0.537387 -0.541168 -0.347620 -0.433887 -0.121309 -0.428666 4C 3pz -0.092032 -0.452948 0.361002 0.635956 -0.485627 0.385733 4C 3px -0.021306 -0.043982 -0.344957 0.173408 0.082538 -0.034573 4C 3py -0.306916 -0.328699 0.029486 0.409474 -0.488025 0.350360 4C 1dz2 -0.080450 -0.047529 -0.005180 0.078882 0.040521 0.145753 4C 1dxz 0.048689 -0.025208 0.007774 0.139844 -0.249971 -0.080328 4C 1dyz 0.009971 0.082642 -0.004145 -0.113733 0.118557 -0.065652 4C 1dx2y2 -0.279218 -0.086510 0.004101 -0.227760 0.177261 -0.163847 4C 1dxy -0.110881 -0.005063 0.056457 -0.158914 0.008320 -0.246331 4C 2dz2 -0.026015 -0.026713 0.305872 0.115587 0.029401 0.300676 4C 2dxz 0.472296 0.148951 -0.511825 0.389580 -0.620545 -0.162672 4C 2dyz -0.450567 -0.056265 0.185169 -0.458658 0.377615 -0.414187 4C 2dx2y2 -0.696824 -0.312690 0.135521 -0.780334 0.505055 -0.475072 4C 2dxy -0.441411 -0.179301 -0.427375 -0.542811 0.231456 -0.682278 4C 1f0 0.325253 0.219170 0.096231 0.096431 -0.108864 -0.047090 4C 1f+1 0.365483 0.248512 -0.164999 0.205937 -0.023155 0.186056 4C 1f-1 0.142171 0.013701 0.070345 0.162291 -0.113169 0.181717 4C 1f+2 -0.126679 -0.030755 0.031705 -0.189769 0.292211 -0.023455 4C 1f-2 0.090513 0.012934 -0.260737 0.061405 0.007748 0.050710 4C 1f+3 -0.083209 -0.056180 -0.093447 -0.000379 0.136261 0.117044 4C 1f-3 0.180288 0.105946 0.019762 0.189313 -0.060622 0.257143 5C 1s -0.001354 0.004694 -0.006294 -0.019650 -0.017955 0.006352 5C 2s -0.000273 0.009658 -0.009458 -0.034509 -0.033521 0.007189 5C 3s -0.282203 -0.077032 -0.519323 -1.131648 -0.993446 0.626726 5C 4s 1.529825 -0.118877 2.772133 6.858329 6.182484 -3.407664 5C 5s 0.237769 -0.013538 0.066062 1.331139 1.323097 -0.820323 5C 1pz 0.016406 -0.019888 0.009986 0.066603 0.029770 -0.031397 5C 1px -0.002198 -0.012001 0.008239 0.042153 0.026789 -0.023508 5C 1py 0.006541 0.041707 -0.027043 -0.108005 -0.075334 0.076077 5C 2pz 0.048065 0.388585 -0.275059 0.248915 0.276095 -0.434228 5C 2px 0.101537 0.247985 1.638570 -0.596718 0.616343 1.203873 5C 2py -0.127478 -0.457970 0.182496 -0.319456 -0.466741 0.156986 5C 3pz 0.243769 0.234937 0.021456 -0.569825 -0.271683 0.172287 5C 3px 0.205479 0.117047 0.446971 -0.279925 -0.388419 0.109204 5C 3py -0.522371 -0.373304 0.002773 0.532444 0.538059 -0.357739 5C 1dz2 -0.032316 -0.045040 -0.092497 -0.132766 -0.189055 -0.018278 5C 1dxz -0.032124 -0.001641 -0.104984 -0.172938 -0.064151 0.186347 5C 1dyz -0.002555 0.094708 -0.021732 -0.219545 -0.125157 0.146369 5C 1dx2y2 -0.013656 -0.018969 0.014916 0.153312 0.263370 0.035675 5C 1dxy 0.014867 -0.004218 0.012785 0.089909 -0.049061 -0.201274 5C 2dz2 -0.189172 -0.086111 -0.548800 -0.489139 -0.488609 0.347810 5C 2dxz -0.085222 -0.156989 0.195458 -0.390911 -0.506980 0.091775 5C 2dyz -0.144614 0.011845 -0.083331 -0.810842 -0.536291 0.491853 5C 2dx2y2 0.125619 0.037356 0.588601 0.466786 0.584031 -0.082054 5C 2dxy -0.038472 0.039734 -0.481373 0.178024 0.020075 -0.165519 5C 1f0 -0.017014 -0.042843 -0.020231 -0.032751 0.070730 0.125872 5C 1f+1 -0.040300 -0.046177 -0.110236 -0.119898 -0.171515 -0.019698 5C 1f-1 -0.030433 -0.136332 0.035555 0.087401 -0.038913 -0.067710 5C 1f+2 0.020121 -0.070102 0.205146 0.203792 -0.048693 -0.318284 5C 1f-2 0.033575 0.032251 -0.094296 0.242120 0.203407 -0.095522 5C 1f+3 -0.073706 -0.133115 -0.089089 -0.149538 -0.296336 -0.045315 5C 1f-3 0.087018 0.111946 0.345185 0.168390 0.036675 -0.317790 6C 1s 0.002800 0.001288 0.007520 0.019603 0.016843 -0.009894 6C 2s 0.002826 0.003910 0.012124 0.034963 0.028111 -0.020795 6C 3s 0.410087 -0.298175 0.484234 1.105616 1.108614 -0.415792 6C 4s -2.157670 1.109760 -2.738299 -6.756392 -6.542457 2.834506 6C 5s -0.177056 0.001475 -0.093999 -1.336052 -1.385444 0.566438 6C 1pz 0.017118 0.015794 0.015858 0.062891 0.046524 -0.002060 6C 1px -0.001158 0.007957 0.011039 0.039622 0.036964 -0.008311 6C 1py 0.007346 -0.026285 -0.037696 -0.101051 -0.107745 0.017863 6C 2pz 0.194188 -0.381493 -0.343059 0.230228 0.433945 0.051763 6C 2px 0.268777 -0.629062 1.486743 -0.471014 -0.345331 -1.348420 6C 2py -0.296964 0.436151 0.274598 -0.337435 -0.388463 0.232459 6C 3pz 0.313434 -0.256531 -0.017476 -0.564057 -0.335610 0.067612 6C 3px 0.244154 -0.195635 0.418337 -0.292265 -0.301680 0.237279 6C 3py -0.590417 0.328486 0.061168 0.522686 0.616897 -0.227925 6C 1dz2 0.075187 -0.096020 0.078475 0.144924 0.106946 -0.160892 6C 1dxz 0.053751 -0.044273 0.104764 0.149195 0.191673 0.066787 6C 1dyz -0.011522 0.082243 0.047042 0.208053 0.194878 -0.000232 6C 1dx2y2 -0.000066 -0.004924 -0.019208 -0.170491 -0.139603 0.237913 6C 1dxy -0.016580 0.000750 -0.017171 -0.064114 -0.124792 -0.165572 6C 2dz2 0.294630 -0.263742 0.509279 0.456475 0.622055 -0.212803 6C 2dxz 0.172544 -0.154324 -0.221704 0.425482 0.318249 -0.324144 6C 2dyz 0.195531 -0.078371 0.088990 0.785876 0.689389 -0.111473 6C 2dx2y2 -0.223997 0.222541 -0.561334 -0.467376 -0.498056 0.420847 6C 2dxy 0.034049 -0.065297 0.459885 -0.174121 -0.099128 -0.120381 6C 1f0 -0.030249 0.048656 -0.011440 -0.011406 -0.063251 -0.134310 6C 1f+1 -0.069943 0.083314 -0.092805 -0.130214 -0.094204 0.149404 6C 1f-1 -0.080100 0.149447 0.067454 0.070276 0.056844 0.080891 6C 1f+2 0.019612 0.012641 0.218346 0.154004 0.245993 0.230580 6C 1f-2 0.056009 -0.029409 -0.096455 0.248687 0.174798 -0.090889 6C 1f+3 -0.143768 0.189076 -0.050825 -0.168243 -0.145853 0.279859 6C 1f-3 0.158508 -0.218719 0.307183 0.124331 0.291947 0.149846 7C 1s -0.012669 -0.003655 0.001171 -0.018099 0.015007 -0.012896 7C 2s -0.021293 -0.007488 -0.000007 -0.030903 0.024475 -0.025010 7C 3s -0.886414 0.110962 0.259625 -1.150410 0.979881 -0.636136 7C 4s 4.911192 -0.074212 -1.258012 6.866729 -5.764568 4.059061 7C 5s 0.118124 0.053518 -0.058830 1.517682 -1.210775 0.766086 7C 1pz -0.044675 -0.035431 0.001481 -0.107526 0.101640 -0.040018 7C 1px -0.014342 -0.005973 -0.001590 -0.025097 0.022135 -0.002086 7C 1py -0.020427 -0.022402 0.011398 -0.052425 0.071195 -0.025623 7C 2pz -0.329308 0.408682 0.534570 -0.068869 -0.486060 -0.916180 7C 2px 0.064610 0.309182 -1.328674 -0.960932 1.611766 1.593942 7C 2py -0.475453 0.523825 -0.178848 -0.536066 0.283318 0.127606 7C 3pz -0.075131 0.275545 0.438490 0.662074 -0.498047 0.390176 7C 3px -0.031985 0.093884 -0.326059 0.166117 0.072477 -0.028801 7C 3py -0.276718 0.239678 0.095886 0.418764 -0.489247 0.368310 7C 1dz2 0.073270 -0.036095 -0.007630 -0.122234 0.131807 0.067362 7C 1dxz -0.034009 -0.028798 -0.013835 -0.069109 -0.032694 -0.262261 7C 1dyz -0.008299 0.076139 0.027358 0.104222 -0.086818 0.097894 7C 1dx2y2 0.249993 -0.047720 -0.025323 0.231536 -0.192025 0.137579 7C 1dxy 0.099229 0.022621 -0.050676 0.220559 -0.248452 -0.037426 7C 2dz2 0.024042 0.040703 -0.297551 -0.177600 0.238159 0.102764 7C 2dxz -0.403284 -0.020622 0.536088 -0.232956 -0.002841 -0.714469 7C 2dyz 0.408287 0.061922 -0.181470 0.513485 -0.552801 0.238287 7C 2dx2y2 0.596825 -0.158251 -0.217274 0.796994 -0.553516 0.445202 7C 2dxy 0.426619 -0.191286 0.349234 0.653570 -0.658337 0.004320 7C 1f0 0.292125 -0.185816 0.027725 0.066988 0.035124 0.114031 7C 1f+1 0.321267 -0.149986 -0.226822 0.251237 -0.195813 0.009930 7C 1f-1 0.132987 -0.007035 0.061510 0.187482 -0.202522 0.041182 7C 1f+2 -0.109012 0.000898 0.045966 -0.146898 0.097273 -0.271012 7C 1f-2 0.068588 0.056305 -0.245537 0.086096 -0.086758 0.012226 7C 1f+3 -0.082681 0.067157 -0.065987 0.058074 -0.103320 -0.137044 7C 1f-3 0.158395 -0.072617 -0.012491 0.244378 -0.269007 -0.004358 8C 1s -0.000734 0.002280 0.002521 0.010541 0.012249 -0.004692 8C 2s -0.002954 0.008744 0.004273 0.020342 0.019683 -0.011049 8C 3s 0.016035 -0.163749 -0.058090 -0.227642 -0.033638 0.144225 8C 4s 0.011141 0.480590 0.213473 0.563053 -0.172251 -0.182653 8C 5s -0.293825 0.227572 0.371549 2.172935 2.451636 -0.582208 8C 1pz -0.008454 0.026416 0.010530 0.043730 0.041407 -0.021017 8C 1px -0.005726 0.018039 0.000469 0.030978 0.009882 -0.045124 8C 1py 0.005501 -0.054292 -0.025436 -0.114754 -0.074726 0.045561 8C 2pz 0.676335 -1.307793 -0.317034 -1.339065 -1.291909 -0.052802 8C 2px 0.206643 -0.364798 1.114237 -0.634354 0.059285 1.580231 8C 2py 0.708136 -0.569961 1.102754 1.219815 1.404757 0.112278 8C 3pz -0.067121 0.140910 -0.005182 0.045100 -0.026715 0.062629 8C 3px -0.014355 0.019768 -0.224106 -0.051898 -0.111442 -0.183041 8C 3py -0.210746 0.256807 -0.094694 0.448805 0.348145 -0.221139 8C 1dz2 0.010751 -0.034528 -0.179375 -0.038936 -0.126148 -0.199410 8C 1dxz -0.024025 0.066633 0.226517 0.107070 0.206075 0.228291 8C 1dyz -0.193663 0.273029 -0.084829 -0.013714 -0.055190 0.032008 8C 1dx2y2 0.142818 -0.235274 0.163702 -0.235444 -0.121054 0.240979 8C 1dxy -0.028933 0.023390 -0.113528 -0.091445 -0.148928 -0.076892 8C 2dz2 -0.028303 -0.079529 -0.504279 -0.275816 -0.387933 -0.431850 8C 2dxz -0.122222 0.259701 0.499566 0.217754 0.439554 0.521453 8C 2dyz -0.495878 0.604592 -0.389293 -0.237998 -0.403553 0.084251 8C 2dx2y2 0.464555 -0.807884 0.437614 -0.613940 -0.265423 0.446200 8C 2dxy -0.046842 -0.017292 -0.090030 -0.290571 -0.238396 0.139482 8C 1f0 -0.160910 0.279949 -0.227555 0.192831 0.014984 -0.260701 8C 1f+1 -0.191006 0.353275 0.094758 0.399478 0.411579 0.028677 8C 1f-1 0.184137 -0.276888 0.177073 0.002782 0.147139 0.041596 8C 1f+2 -0.127288 0.202349 -0.192397 -0.078365 -0.249335 -0.118017 8C 1f-2 0.174194 -0.257975 0.112007 -0.078705 -0.014371 0.029692 8C 1f+3 -0.029044 0.014131 -0.345275 0.086272 -0.035303 -0.416819 8C 1f-3 0.104240 -0.161295 -0.104464 -0.022474 -0.060353 -0.136128 9C 1s -0.002579 -0.002999 -0.000352 -0.012870 0.009252 -0.005777 9C 2s -0.003590 -0.009815 -0.002210 -0.021533 0.015656 -0.012983 9C 3s 0.085292 0.178554 0.026113 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-0.011232 0.030612 -0.023553 35O 1f+1 -0.036543 0.023902 -0.010776 -0.010270 0.012053 0.010682 35O 1f-1 -0.052601 0.018643 0.051432 -0.011830 0.004630 0.014978 35O 1f+2 0.008004 0.006038 -0.038060 0.041340 -0.036663 -0.019915 35O 1f-2 0.003966 0.005015 -0.008955 0.034084 -0.023239 -0.003204 35O 1f+3 0.002978 -0.009436 -0.018990 -0.009718 0.013754 -0.008572 35O 1f-3 0.015472 -0.031357 -0.006159 -0.050758 0.051489 -0.015128 576 577 578 579 580 581 4.51711 4.54328 4.54546 4.55990 4.56538 4.56854 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000574 0.035386 -0.008034 0.003207 -0.006703 0.029958 0Cu 2s -0.000706 0.040661 -0.010736 0.003227 -0.006922 0.032051 0Cu 3s -0.009079 0.554621 -0.128098 0.049545 -0.103840 0.465724 0Cu 4s 0.014907 -0.904987 0.249935 -0.072403 0.155876 -0.736866 0Cu 5s -0.024561 1.553697 -1.038650 0.033176 -0.113084 1.224857 0Cu 6s 0.010961 0.038886 0.178985 -0.037674 0.085989 -0.307813 0Cu 1pz -0.008223 -0.002517 -0.000118 -0.009794 -0.000464 -0.006212 0Cu 1px -0.003854 0.008418 0.001176 -0.003089 -0.002457 0.020055 0Cu 1py -0.002416 -0.000752 -0.004323 0.006129 -0.012460 0.003001 0Cu 2pz 0.035910 0.010407 0.001099 0.040463 0.001662 0.026950 0Cu 2px 0.016795 -0.035047 -0.006689 0.012576 0.010484 -0.085828 0Cu 2py 0.009616 0.002938 0.017901 -0.025116 0.051179 -0.013123 0Cu 3pz -0.084193 -0.020610 -0.005876 -0.086503 -0.003698 -0.064471 0Cu 3px -0.039855 0.070544 0.023906 -0.027761 -0.021539 0.204789 0Cu 3py -0.017431 -0.007020 -0.037865 0.053645 -0.108731 0.033103 0Cu 1dz2 0.035198 0.040682 -0.026968 0.068523 0.036748 -0.024712 0Cu 1dxz -0.077717 0.057961 -0.037392 -0.058746 -0.011100 -0.008636 0Cu 1dyz -0.026833 0.017168 -0.008316 0.039510 0.069933 -0.001595 0Cu 1dx2y2 -0.019115 -0.074464 0.053657 -0.013926 0.031921 0.042497 0Cu 1dxy -0.027614 -0.061273 0.018792 0.064044 -0.067208 0.017618 0Cu 2dz2 -0.073715 -0.092311 0.056089 -0.149303 -0.077326 0.053335 0Cu 2dxz 0.164641 -0.130772 0.076249 0.121297 0.027004 0.019255 0Cu 2dyz 0.060767 -0.037768 0.018387 -0.095636 -0.153761 -0.000323 0Cu 2dx2y2 0.041260 0.169876 -0.109810 0.030282 -0.072735 -0.093965 0Cu 2dxy 0.059017 0.134993 -0.038465 -0.136521 0.133584 -0.040433 0Cu 3dz2 0.074180 0.203440 -0.083883 0.236210 0.107898 -0.126415 0Cu 3dxz -0.195311 0.273186 -0.114032 -0.186385 -0.079384 0.002932 0Cu 3dyz -0.094019 0.078084 -0.025851 0.124992 0.240322 -0.032398 0Cu 3dx2y2 -0.043268 -0.370592 0.159216 -0.084576 0.153465 0.160601 0Cu 3dxy -0.095123 -0.276234 0.085601 0.215334 -0.221556 0.055251 0Cu 4pz 0.019861 -0.001981 -0.056824 0.448582 0.130432 0.097327 0Cu 4px 0.033427 0.020665 0.218753 0.268703 -0.097953 -0.771807 0Cu 4py 0.093304 0.159494 0.144502 -0.375849 0.687149 -0.084486 0Cu 4dz2 -0.185922 0.126285 -0.369258 0.291890 0.187135 0.057523 0Cu 4dxz 0.151468 0.103831 -0.457013 -0.328894 -0.061060 0.268627 0Cu 4dyz -0.171840 0.097326 -0.185662 0.269731 0.388994 0.304277 0Cu 4dx2y2 0.078757 -0.180520 0.740027 -0.031302 0.030813 -0.075447 0Cu 4dxy -0.174609 -0.286703 0.374843 0.426456 -0.440306 0.056365 0Cu 1f0 0.003680 -0.004893 0.006279 0.007889 -0.004954 0.003510 0Cu 1f+1 0.004981 0.003305 -0.006566 -0.000281 0.001391 -0.007836 0Cu 1f-1 -0.001435 0.001422 -0.005513 0.001227 -0.001101 0.000766 0Cu 1f+2 -0.000044 0.004910 -0.012377 0.001587 0.001863 0.003240 0Cu 1f-2 -0.001460 0.003972 -0.006672 -0.006295 -0.002669 -0.006391 0Cu 1f+3 -0.000772 0.005054 -0.011937 -0.002591 0.004040 -0.003534 0Cu 1f-3 0.003356 0.007292 -0.010582 0.001770 0.007012 -0.002392 1Cu 1s 0.000684 0.008676 0.034624 0.000824 0.003921 -0.029545 1Cu 2s 0.000638 0.008719 0.040431 0.000801 0.004709 -0.031358 1Cu 3s 0.010466 0.134183 0.543610 0.012705 0.061736 -0.458900 1Cu 4s -0.016205 -0.183596 -0.904275 -0.015822 -0.110165 0.721675 1Cu 5s 0.027806 -0.212502 1.797876 -0.044994 0.367969 -1.139350 1Cu 6s 0.011896 0.179704 -0.038374 -0.007848 -0.007085 0.317802 1Cu 1pz 0.006637 0.001806 0.001554 0.009368 0.002854 -0.008652 1Cu 1px 0.002813 -0.004619 -0.006957 0.005009 -0.003252 0.018615 1Cu 1py 0.002105 0.004857 -0.002125 -0.005874 0.011185 0.004697 1Cu 2pz -0.029088 -0.008108 -0.006079 -0.038668 -0.011910 0.036958 1Cu 2px -0.012310 0.020835 0.028127 -0.020858 0.013809 -0.079789 1Cu 2py -0.008382 -0.020067 0.008993 0.024001 -0.045770 -0.020004 1Cu 3pz 0.068665 0.020286 0.009490 0.082373 0.027473 -0.085412 1Cu 3px 0.029316 -0.051394 -0.051315 0.047837 -0.035332 0.190146 1Cu 3py 0.015206 0.042937 -0.018248 -0.050693 0.096389 0.047456 1Cu 1dz2 0.033467 -0.000300 0.040224 0.071008 0.031783 0.030286 1Cu 1dxz -0.073829 -0.010333 0.072966 -0.053729 -0.011132 0.028452 1Cu 1dyz -0.022593 0.006141 0.010937 0.038875 0.065517 0.031656 1Cu 1dx2y2 -0.016168 0.015215 -0.091215 -0.019951 0.036392 -0.032495 1Cu 1dxy -0.026181 -0.014333 -0.057971 0.060482 -0.067368 -0.020680 1Cu 2dz2 -0.070695 -0.003412 -0.090267 -0.155053 -0.066915 -0.066200 1Cu 2dxz 0.157212 0.015751 -0.160837 0.110430 0.026802 -0.059262 1Cu 2dyz 0.051523 -0.014300 -0.023879 -0.095049 -0.145635 -0.067307 1Cu 2dx2y2 0.035279 -0.023687 0.203112 0.043312 -0.082729 0.071029 1Cu 2dxy 0.056022 0.033298 0.127594 -0.128824 0.133612 0.043859 1Cu 3dz2 0.083541 0.031871 0.195140 0.243456 0.080690 0.133827 1Cu 3dxz -0.204225 0.013112 0.311427 -0.166489 -0.063932 0.057851 1Cu 3dyz -0.079570 0.031985 0.054116 0.120856 0.215693 0.130267 1Cu 3dx2y2 -0.039869 -0.019822 -0.408302 -0.105960 0.167278 -0.114395 1Cu 3dxy -0.095078 -0.058068 -0.271992 0.196986 -0.231287 -0.068594 1Cu 4pz 0.002589 0.036687 -0.001250 -0.428442 -0.182177 0.224595 1Cu 4px -0.007694 -0.199164 0.060283 -0.331933 0.314270 -0.649682 1Cu 4py -0.083825 -0.219155 -0.059830 0.357888 -0.652626 -0.204230 1Cu 4dz2 -0.104184 -0.251323 0.254455 0.311799 0.247435 -0.012080 1Cu 4dxz 0.060792 -0.346057 0.289444 -0.317416 0.039493 -0.151774 1Cu 4dyz -0.136803 -0.073227 0.143056 0.327749 0.516456 -0.075413 1Cu 4dx2y2 0.038977 0.570256 -0.467750 -0.022225 -0.040192 0.088091 1Cu 4dxy -0.184539 0.204358 -0.400370 0.433290 -0.434225 -0.093634 1Cu 1f0 -0.004297 -0.003248 0.006951 -0.007778 0.004246 0.004848 1Cu 1f+1 -0.006669 0.004406 -0.005166 0.000436 0.000847 -0.006746 1Cu 1f-1 -0.001046 0.004276 -0.003662 -0.001719 0.000624 -0.000980 1Cu 1f+2 0.002529 0.008240 -0.009743 -0.002883 -0.004290 0.001793 1Cu 1f-2 0.001957 0.004401 -0.006392 0.006475 0.004331 -0.004147 1Cu 1f+3 -0.000578 0.008282 -0.009433 0.002141 -0.003544 -0.005603 1Cu 1f-3 -0.003491 0.005201 -0.010217 -0.002970 -0.007704 -0.004740 2C 1s -0.002616 0.009916 0.004577 0.009690 0.005987 0.004541 2C 2s -0.002580 0.014344 0.002239 0.011131 0.003115 -0.003705 2C 3s -0.043954 0.062068 0.210080 0.161182 0.277615 0.446771 2C 4s 0.089393 -0.723473 -0.560471 -0.768787 -0.536481 -0.334153 2C 5s -0.824002 2.079056 1.595484 2.451584 2.255229 2.538710 2C 1pz -0.001769 -0.041910 0.020789 -0.025326 0.018894 0.060708 2C 1px 0.031915 -0.002031 -0.015543 -0.003863 -0.008771 0.009687 2C 1py 0.008664 -0.014805 0.004474 -0.010432 -0.003320 0.013476 2C 2pz 0.012618 0.618112 0.506126 0.985730 1.218809 1.920704 2C 2px -1.619552 -0.334558 0.523403 -0.204964 0.077240 0.829212 2C 2py -0.631663 0.657091 0.744203 0.605262 0.851334 1.623104 2C 3pz -0.155502 0.285239 0.202114 0.311125 0.235444 0.155544 2C 3px 0.164709 0.252795 -0.107828 0.193669 0.039042 -0.071096 2C 3py 0.010743 -0.023757 0.014636 0.111522 0.154608 0.174499 2C 1dz2 -0.129340 0.115204 0.130160 0.095174 0.097050 0.222174 2C 1dxz 0.141829 0.146114 0.025991 0.110198 0.087422 0.012051 2C 1dyz -0.162968 0.031876 0.120961 0.087270 0.135208 0.295563 2C 1dx2y2 -0.099629 -0.107036 -0.000200 -0.084341 -0.052876 -0.021984 2C 1dxy 0.330801 0.058502 -0.098475 0.079014 0.073773 -0.055097 2C 2dz2 -0.126808 0.249466 0.272951 0.252429 0.337018 0.642554 2C 2dxz 0.043933 0.209427 0.146828 0.166092 0.276561 0.380885 2C 2dyz -0.466350 0.080389 0.268658 0.245036 0.363880 0.763216 2C 2dx2y2 -0.362138 -0.123378 -0.005960 -0.161196 -0.256439 -0.298748 2C 2dxy 0.687582 0.193998 -0.246305 0.254764 0.133138 -0.225699 2C 1f0 -0.341896 -0.127461 0.072553 -0.167016 -0.131199 0.082937 2C 1f+1 0.280140 0.012911 -0.050840 0.089416 0.147557 0.033674 2C 1f-1 0.122979 -0.031452 -0.116464 -0.097074 -0.136812 -0.199948 2C 1f+2 0.191496 0.155026 0.003964 0.096982 0.043922 -0.078158 2C 1f-2 0.172706 -0.129079 -0.180322 -0.202209 -0.196401 -0.432051 2C 1f+3 -0.194748 0.183300 0.207717 0.197389 0.244989 0.398203 2C 1f-3 -0.026989 -0.272249 -0.173117 -0.246097 -0.220071 -0.234091 3C 1s -0.000303 0.010101 0.005780 -0.009234 -0.007021 0.000825 3C 2s -0.002858 0.008966 0.013254 -0.006065 -0.009299 -0.003705 3C 3s 0.082173 0.300611 -0.174990 -0.353399 -0.058122 0.219632 3C 4s -0.086572 -0.999531 -0.208377 0.805580 0.485432 -0.165630 3C 5s 0.391907 2.818169 0.608859 -3.083698 -1.542333 1.115309 3C 1pz -0.000118 -0.001717 -0.015066 0.006886 0.006120 0.007260 3C 1px 0.028342 0.012482 -0.034180 -0.016713 0.014059 0.012375 3C 1py -0.010460 -0.002817 0.061830 0.008826 -0.024608 -0.033386 3C 2pz 0.358985 1.027668 -0.115701 -0.970065 -0.503000 0.432741 3C 2px -0.787794 0.510463 0.474191 -0.859160 0.108750 0.794628 3C 2py -0.418749 -1.096310 0.414293 1.441953 0.563448 -0.633922 3C 3pz -0.019152 0.023131 -0.037521 -0.174564 0.012356 0.129456 3C 3px 0.150777 0.091477 -0.209862 -0.063048 -0.119749 -0.007992 3C 3py 0.010573 -0.318353 -0.266809 0.350547 0.228984 -0.067437 3C 1dz2 -0.133124 -0.053731 0.093808 0.007703 0.060642 0.031298 3C 1dxz 0.157550 0.097293 -0.073361 -0.022628 -0.100756 -0.059516 3C 1dyz -0.006909 -0.116175 0.050203 0.176725 0.028184 -0.102333 3C 1dx2y2 0.093982 -0.199675 -0.129652 0.200924 0.047037 -0.138913 3C 1dxy -0.071955 -0.110545 0.034746 0.085666 0.078528 -0.010971 3C 2dz2 -0.286592 -0.130836 0.096050 -0.026169 0.238149 0.186301 3C 2dxz 0.350486 0.214812 -0.299841 -0.109318 -0.220023 -0.040628 3C 2dyz -0.065070 -0.267710 0.071619 0.445985 0.136769 -0.159301 3C 2dx2y2 0.126934 -0.472585 -0.084358 0.616998 0.027145 -0.494709 3C 2dxy 0.020572 -0.246272 0.062913 0.298801 0.129544 -0.170763 3C 1f0 0.120179 -0.047461 -0.135186 0.046212 -0.039972 -0.073354 3C 1f+1 -0.093613 -0.406990 -0.039375 0.343835 0.231143 -0.121911 3C 1f-1 -0.051583 -0.135050 0.060646 0.185892 0.061786 -0.052822 3C 1f+2 0.116988 0.302589 -0.087212 -0.296709 -0.187422 0.083226 3C 1f-2 -0.015993 0.050524 0.058304 -0.028324 0.004984 0.028938 3C 1f+3 0.197723 -0.196356 -0.175278 0.306567 -0.045807 -0.225486 3C 1f-3 0.055075 -0.088728 0.032222 0.220514 -0.070721 -0.189025 4C 1s -0.001386 0.018841 -0.000603 0.007407 -0.009786 -0.023242 4C 2s 0.000485 0.037582 -0.005473 0.010054 -0.029134 -0.063610 4C 3s -0.279536 0.838447 0.190449 0.843227 0.205375 -0.145500 4C 4s 1.416017 -5.172326 -0.703617 -4.601374 -0.458368 2.329872 4C 5s 0.543575 -1.091278 -0.478700 -1.892550 -1.454705 -0.965887 4C 1pz 0.031053 -0.076223 -0.081388 -0.064689 -0.084262 -0.165884 4C 1px 0.008378 -0.029559 0.008768 -0.011593 -0.003765 -0.044022 4C 1py 0.018619 -0.042082 -0.045351 -0.032607 -0.039363 -0.084041 4C 2pz -0.456625 -1.394473 1.596672 -0.164228 2.306930 2.994323 4C 2px 0.992687 1.223703 -3.350078 -1.101235 -3.372839 1.062722 4C 2py 0.131116 -0.393159 -0.325948 -0.578382 0.009154 2.083571 4C 3pz -0.095572 0.722493 0.373741 0.485188 0.453371 0.364276 4C 3px -0.115154 -0.164921 0.377406 -0.057149 -0.126041 0.143009 4C 3py -0.135098 0.493899 0.409085 0.334201 0.213988 0.214400 4C 1dz2 -0.122242 0.023973 0.160394 0.081255 0.121139 -0.037755 4C 1dxz 0.177801 0.271571 -0.202589 0.081437 -0.243585 -0.156731 4C 1dyz -0.009406 -0.078992 0.014454 -0.008512 0.037865 0.091785 4C 1dx2y2 0.025764 -0.251581 -0.038019 -0.165999 0.044477 0.222950 4C 1dxy 0.202978 -0.053853 -0.192878 -0.110352 -0.094551 0.110257 4C 2dz2 -0.029019 0.002614 0.440916 0.226619 0.181113 -1.039991 4C 2dxz 0.087576 0.941370 -1.088896 -0.038168 -1.332944 -0.658560 4C 2dyz 0.272549 -0.237791 -0.262892 -0.394217 -0.402943 -0.769490 4C 2dx2y2 0.193599 -0.740650 0.026755 -0.524789 0.371443 1.209676 4C 2dxy -0.014326 -0.160433 -0.761449 -0.609150 -0.816861 0.508523 4C 1f0 0.159890 0.159078 -0.071528 0.141660 0.061312 -0.114739 4C 1f+1 -0.227095 0.150157 0.056270 0.109405 -0.102285 -0.036212 4C 1f-1 -0.005029 0.085244 0.193998 0.160638 0.241452 0.147924 4C 1f+2 -0.099674 -0.333365 0.152222 -0.149801 0.122146 0.077908 4C 1f-2 -0.269319 0.033680 -0.034898 -0.066074 -0.187915 0.254590 4C 1f+3 -0.267917 -0.158843 0.216020 -0.048800 0.074639 0.089485 4C 1f-3 -0.150833 0.094825 0.273266 0.216398 0.196192 -0.124527 5C 1s -0.004186 0.005425 0.023032 0.008367 -0.009323 -0.013409 5C 2s -0.011210 0.004352 0.052338 0.028501 -0.016531 -0.033617 5C 3s 0.005974 0.589939 0.721316 -0.481319 -0.719596 -0.266754 5C 4s 0.307033 -3.004047 -4.994954 1.874946 4.065610 2.193172 5C 5s -0.271443 -1.227984 -0.516761 2.117902 1.106028 -0.134539 5C 1pz -0.007672 -0.054202 -0.011945 0.045636 0.018728 -0.039275 5C 1px 0.001751 -0.058912 0.021062 0.050060 0.004072 -0.040329 5C 1py 0.013256 0.128719 -0.003298 -0.108055 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0.039415 0.033667 -0.030721 0.011806 0.001080 31O 3s -0.348756 -0.467910 -0.571178 0.528937 -0.172639 -0.003394 31O 4s 1.252869 1.281114 2.028414 -1.898337 0.675959 -0.013633 31O 5s 0.897910 0.143180 1.661800 -2.658902 1.054333 -0.459065 31O 1pz -0.060476 -0.086069 -0.065860 0.093736 0.011343 -0.031288 31O 1px 0.047596 0.089694 0.110195 -0.156859 0.084884 -0.030046 31O 1py 0.077205 0.139474 0.074500 -0.107495 0.003234 0.023764 31O 2pz 0.506425 0.385682 0.662677 -0.742968 0.089592 0.074500 31O 2px -0.525080 -0.524705 -1.025613 1.232132 -0.534217 0.198341 31O 2py -0.589242 -0.553028 -0.730062 0.829611 -0.119485 -0.045070 31O 3pz 0.180471 0.534433 0.141981 -0.550682 0.073921 -0.111211 31O 3px -0.469751 -0.063246 -0.504945 1.126232 -0.442827 0.168103 31O 3py -0.272511 -0.602566 -0.121726 0.485118 0.169506 0.014728 31O 1dz2 0.010226 -0.004018 0.016396 -0.004941 0.012621 0.001617 31O 1dxz 0.024973 -0.000841 0.022093 -0.021414 0.003158 -0.002130 31O 1dyz 0.022487 -0.009031 0.024267 -0.006050 0.008552 0.009312 31O 1dx2y2 0.018373 0.000193 0.000675 0.015472 -0.018114 0.015092 31O 1dxy -0.012598 -0.007216 -0.023563 0.028718 0.003547 0.013256 31O 2dz2 -0.023301 -0.069356 -0.070973 0.152483 -0.045945 0.049318 31O 2dxz -0.160961 -0.180174 -0.253171 0.311868 -0.064478 0.012966 31O 2dyz -0.187081 -0.077666 -0.227037 0.155523 0.004219 -0.037527 31O 2dx2y2 -0.016488 0.108830 0.042944 -0.209231 0.127100 -0.081642 31O 2dxy 0.233845 0.200559 0.302618 -0.326691 0.040665 0.001198 31O 1f0 -0.001022 0.039910 0.007010 -0.033942 -0.004492 0.008256 31O 1f+1 0.016633 -0.020396 0.005419 0.001415 -0.004432 0.008934 31O 1f-1 -0.022768 0.013363 -0.033811 0.017855 -0.025248 0.020658 31O 1f+2 0.011112 0.018291 -0.012230 0.021854 -0.027493 0.022406 31O 1f-2 -0.036355 -0.031258 -0.015891 -0.026438 0.032204 -0.026461 31O 1f+3 0.020177 0.005706 0.027496 0.002207 -0.054669 0.010743 31O 1f-3 -0.013901 0.009809 -0.022085 0.051317 -0.040661 0.015736 32O 1s -0.000194 -0.001233 0.001499 -0.000306 0.000546 -0.000556 32O 2s -0.000786 -0.004149 0.004250 -0.000997 0.001293 -0.002758 32O 3s 0.011073 0.032977 -0.007983 0.007420 0.004916 0.043805 32O 4s -0.020870 -0.031935 -0.073539 -0.005088 -0.044237 -0.124581 32O 5s -0.056148 -0.244353 0.094357 -0.060840 0.022095 -0.037735 32O 1pz 0.017148 -0.005744 0.017907 0.013198 0.009531 0.017617 32O 1px 0.010665 0.027261 -0.062113 0.014158 -0.016270 -0.007657 32O 1py 0.001401 0.011865 -0.000804 0.003685 -0.003766 0.010810 32O 2pz -0.078388 0.014998 -0.053479 -0.077028 -0.045053 -0.074111 32O 2px -0.027886 -0.085353 0.195696 -0.056589 0.068210 0.014492 32O 2py -0.010671 -0.025850 -0.040150 -0.008205 -0.013448 -0.050984 32O 3pz -0.069784 0.025698 -0.005641 -0.029228 0.000623 0.028285 32O 3px -0.027948 -0.006352 -0.027954 0.001128 -0.007573 0.016836 32O 3py -0.040617 0.088595 -0.125008 0.050322 -0.156314 0.003069 32O 1dz2 0.011989 -0.001474 -0.001011 0.003059 -0.001671 -0.005687 32O 1dxz -0.015499 -0.002477 0.000095 -0.007962 -0.001629 -0.001778 32O 1dyz -0.006161 0.000278 -0.000456 -0.002672 0.001547 0.002133 32O 1dx2y2 -0.007116 0.008873 0.001161 -0.001949 -0.004624 0.011174 32O 1dxy -0.004795 -0.000934 0.004481 -0.000217 -0.005260 0.003947 32O 2dz2 -0.008427 -0.000936 -0.032630 -0.011048 -0.022996 -0.027216 32O 2dxz 0.000306 0.003251 -0.037599 0.013115 -0.011552 -0.004903 32O 2dyz -0.040042 -0.001978 -0.005205 -0.039695 -0.008568 -0.020052 32O 2dx2y2 0.000174 0.003820 0.025753 0.004523 0.004456 0.014499 32O 2dxy -0.015096 -0.005478 0.038975 -0.012938 0.002836 0.010876 32O 1f0 0.000729 0.005887 -0.009455 -0.000851 -0.002267 -0.001989 32O 1f+1 -0.008380 -0.001412 0.006371 0.001039 0.005409 0.007095 32O 1f-1 0.002864 -0.002621 0.019875 0.005172 0.006301 0.013909 32O 1f+2 0.008868 -0.005633 0.021000 -0.002088 0.001010 0.001756 32O 1f-2 -0.005195 -0.005263 0.015578 -0.006066 -0.002176 0.003808 32O 1f+3 -0.007292 0.000483 0.026205 -0.002184 -0.004770 0.019351 32O 1f-3 -0.000773 -0.005887 -0.001013 0.005828 -0.006563 0.000175 33O 1s 0.004012 -0.001899 0.017508 -0.000143 -0.018004 0.009970 33O 2s 0.021583 -0.009987 0.077103 0.001824 -0.076247 0.042667 33O 3s -0.330336 0.142552 -1.066570 -0.094858 0.977458 -0.558323 33O 4s 0.958364 -0.471654 3.333127 0.359921 -2.957145 1.660832 33O 5s 0.698578 -1.531624 2.375283 0.342590 -2.226321 0.987871 33O 1pz -0.098268 -0.001042 -0.224781 -0.046916 0.207308 -0.178228 33O 1px 0.068925 -0.064592 0.229221 0.014329 -0.255632 0.120629 33O 1py -0.066106 -0.003306 -0.043570 -0.046005 0.042919 -0.072598 33O 2pz 0.652953 -0.222616 1.547284 0.348709 -1.278959 0.955682 33O 2px -0.448441 0.412042 -1.687477 -0.221202 1.570945 -0.762996 33O 2py 0.329606 -0.055769 0.268893 0.181732 -0.214807 0.319358 33O 3pz 0.051513 0.240441 0.436185 0.378714 -0.446579 0.404469 33O 3px -0.225791 0.438822 -0.799839 -0.196847 0.779753 -0.554537 33O 3py 0.036148 0.407982 -0.050881 0.066909 0.145021 0.045596 33O 1dz2 -0.020889 -0.007221 -0.016049 -0.009759 -0.005535 -0.005978 33O 1dxz 0.032418 -0.002820 0.032364 0.017637 -0.011148 0.008869 33O 1dyz -0.018997 0.002739 -0.004817 0.004827 0.011624 -0.011669 33O 1dx2y2 0.014857 0.012128 -0.019902 0.001870 0.021947 0.005765 33O 1dxy 0.005860 0.002666 0.009017 0.016330 0.003259 0.002985 33O 2dz2 0.179973 -0.030391 0.154082 0.076256 -0.061504 0.110539 33O 2dxz -0.268770 0.088048 -0.639976 -0.157766 0.516107 -0.359417 33O 2dyz 0.170037 -0.069346 0.131711 0.017398 -0.069272 0.105015 33O 2dx2y2 0.053639 -0.041374 0.322491 0.068700 -0.316353 0.154864 33O 2dxy -0.180541 0.022616 -0.110958 -0.032534 0.055071 -0.115701 33O 1f0 -0.029238 -0.034761 -0.006386 -0.022173 -0.044749 0.001585 33O 1f+1 0.064805 0.021209 0.050595 0.052670 -0.008226 0.048123 33O 1f-1 -0.009530 -0.011024 -0.011154 -0.003982 0.015551 -0.048351 33O 1f+2 -0.037747 0.013998 -0.062545 0.007094 0.044372 -0.032369 33O 1f-2 0.051823 0.003617 0.039526 0.019916 -0.035532 0.046448 33O 1f+3 0.002995 0.008052 -0.017157 -0.006036 0.054515 -0.009031 33O 1f-3 0.030147 -0.004918 -0.004037 0.017384 0.026284 0.011534 34O 1s -0.005008 0.015939 -0.012015 0.014847 -0.019517 0.008662 34O 2s -0.025028 0.069735 -0.053172 0.062631 -0.085984 0.033902 34O 3s 0.369437 -0.962791 0.712000 -0.787985 1.214731 -0.400460 34O 4s -1.180204 2.976879 -2.208513 2.408986 -3.911422 1.155515 34O 5s -0.843857 1.543820 -2.474385 1.871147 -3.646758 1.275024 34O 1pz 0.009175 -0.023273 -0.007463 0.024320 -0.028043 0.019242 34O 1px 0.121121 -0.284274 0.225172 -0.259253 0.414317 -0.140461 34O 1py -0.046763 0.104017 -0.024166 0.021182 -0.105714 0.009976 34O 2pz -0.053099 0.037342 0.016811 -0.132514 0.186342 -0.065043 34O 2px -0.836813 1.955506 -1.590645 1.586453 -2.880143 0.840685 34O 2py 0.284414 -0.573043 0.314444 -0.179591 0.620523 -0.114404 34O 3pz 0.125540 0.025083 0.438921 -0.248287 0.198167 -0.185419 34O 3px -0.288882 0.765313 -0.643328 0.582140 -1.705535 0.442042 34O 3py -0.018026 -0.203148 -0.421350 0.117832 0.041890 0.062302 34O 1dz2 -0.024993 0.015289 -0.010508 0.013429 -0.021096 0.006245 34O 1dxz 0.006886 -0.005185 -0.003140 0.009140 -0.012443 0.004105 34O 1dyz -0.010157 -0.002866 -0.007783 0.016811 0.006057 -0.012810 34O 1dx2y2 0.004708 -0.025480 0.023344 -0.014982 0.043549 -0.007930 34O 1dxy -0.015805 0.030074 -0.004582 -0.011046 -0.006671 -0.016325 34O 2dz2 0.137411 -0.350730 0.252409 -0.220481 0.451619 -0.113347 34O 2dxz -0.043126 0.012945 -0.039974 -0.063016 0.141070 -0.054981 34O 2dyz 0.005924 -0.001783 0.050535 -0.012235 -0.002054 -0.018859 34O 2dx2y2 -0.209388 0.502775 -0.352193 0.376234 -0.756479 0.198928 34O 2dxy 0.197308 -0.316397 0.222072 -0.093091 0.230766 -0.041586 34O 1f0 -0.007118 -0.010771 0.006846 -0.030265 0.014789 -0.028165 34O 1f+1 -0.021856 0.063614 -0.028714 0.025190 -0.045244 0.006493 34O 1f-1 0.033092 -0.031791 0.004793 0.015826 0.013005 0.002841 34O 1f+2 0.005593 -0.019127 0.004150 0.019445 -0.040957 0.003247 34O 1f-2 0.001541 0.020269 -0.012475 0.032914 -0.020173 0.023170 34O 1f+3 -0.021461 0.010776 -0.055090 0.064328 -0.062909 0.035806 34O 1f-3 0.027427 -0.069217 0.007577 0.025639 0.013760 0.015187 35O 1s 0.005422 0.010780 0.004282 0.007499 -0.001820 0.014172 35O 2s 0.014732 0.049316 0.013077 0.033391 -0.002005 0.055344 35O 3s -0.056320 -0.724643 -0.098891 -0.503099 -0.093803 -0.654513 35O 4s -0.091831 2.376210 0.093197 1.650201 0.575386 1.834236 35O 5s 0.123180 1.323389 -0.610681 1.790421 1.348609 1.685264 35O 1pz 0.023384 -0.039227 -0.053084 -0.045775 0.014089 -0.019196 35O 1px -0.052951 -0.187934 -0.043738 -0.178144 -0.050761 -0.209905 35O 1py 0.032267 -0.092376 -0.044345 -0.061720 -0.020646 -0.093970 35O 2pz -0.202333 0.190396 0.118017 0.188387 -0.051636 0.152570 35O 2px -0.005383 1.447190 -0.003243 1.254331 0.612731 1.190508 35O 2py -0.248531 0.653473 0.057529 0.485243 0.224137 0.562345 35O 3pz 0.101610 0.065835 0.499359 0.031895 -0.084121 -0.020332 35O 3px 0.013628 0.535748 0.143401 0.881613 0.773901 0.693236 35O 3py 0.013227 0.315232 0.339238 0.519001 0.133703 0.263789 35O 1dz2 -0.014280 0.017119 -0.006414 0.019887 0.007458 0.020090 35O 1dxz 0.032168 -0.011111 -0.001702 -0.003617 -0.001256 0.002259 35O 1dyz 0.033177 -0.011784 0.014011 0.009583 0.001489 0.021104 35O 1dx2y2 0.002323 -0.019959 0.011006 -0.017630 -0.016624 -0.003378 35O 1dxy 0.020553 -0.020541 0.010420 -0.007392 -0.014677 -0.003135 35O 2dz2 0.019822 -0.243813 -0.038523 -0.225741 -0.106684 -0.185634 35O 2dxz -0.149121 0.105157 -0.026990 0.004291 -0.041919 0.009341 35O 2dyz -0.056619 0.037228 -0.037063 -0.001579 -0.035053 0.031435 35O 2dx2y2 0.070337 0.297584 0.056418 0.297584 0.196862 0.242408 35O 2dxy -0.145822 0.338438 0.003641 0.252349 0.079418 0.254023 35O 1f0 -0.018899 0.019202 0.016869 -0.007733 0.002372 0.007999 35O 1f+1 0.004352 0.007585 -0.017542 0.024118 0.025394 0.006711 35O 1f-1 -0.028303 0.008617 -0.005125 -0.014273 -0.043177 0.037984 35O 1f+2 0.059518 -0.022168 0.017830 -0.009718 -0.010472 0.048194 35O 1f-2 0.014058 -0.010932 -0.031332 -0.015822 0.053992 -0.027969 35O 1f+3 0.026436 0.021259 0.002108 0.021006 0.017368 0.018477 35O 1f-3 -0.013281 0.037579 0.020788 0.019662 -0.010990 0.047489 582 583 584 585 586 587 4.57092 4.57524 4.57959 4.58195 4.62134 4.66207 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.050722 0.006312 -0.007609 -0.003681 0.000191 -0.000930 0Cu 2s -0.054359 0.008159 -0.010164 -0.005687 0.000147 -0.001058 0Cu 3s -0.788662 0.100379 -0.121500 -0.059953 0.002880 -0.014559 0Cu 4s 1.249180 -0.177496 0.222622 0.122715 -0.003479 0.023803 0Cu 5s -2.059743 0.526071 -0.808297 -0.424851 -0.006614 -0.032544 0Cu 6s 0.505570 -0.056625 0.104444 -0.005315 -0.010924 0.021783 0Cu 1pz 0.009577 0.008302 0.008248 -0.003938 0.001101 -0.002234 0Cu 1px -0.031025 0.003942 0.003159 0.004426 0.001099 -0.001071 0Cu 1py -0.006565 0.007620 -0.002788 0.003090 0.000702 -0.000097 0Cu 2pz -0.040806 -0.033685 -0.033660 0.017134 -0.004393 0.009639 0Cu 2px 0.132894 -0.016405 -0.012956 -0.020453 -0.004617 0.004578 0Cu 2py 0.028402 -0.031217 0.011048 -0.013072 -0.003009 0.000394 0Cu 3pz 0.096829 0.070660 0.072339 -0.043350 0.009999 -0.024298 0Cu 3px -0.315755 0.038014 0.025444 0.060411 0.011021 -0.011166 0Cu 3py -0.069692 0.067505 -0.024453 0.030470 0.006769 -0.000666 0Cu 1dz2 0.026826 0.001737 -0.036655 -0.022915 -0.004058 -0.029903 0Cu 1dxz 0.049422 0.073010 0.021801 -0.040788 -0.004037 0.011062 0Cu 1dyz 0.008272 0.028806 0.039826 -0.013099 -0.013290 -0.069588 0Cu 1dx2y2 -0.060913 -0.029876 0.072789 0.046415 -0.003998 -0.006172 0Cu 1dxy -0.012161 0.055513 0.019569 0.026612 0.002214 -0.028769 0Cu 2dz2 -0.058887 -0.007233 0.072382 0.051907 0.012473 0.063209 0Cu 2dxz -0.107292 -0.150497 -0.045302 0.091554 0.007992 -0.021906 0Cu 2dyz -0.021171 -0.067001 -0.091078 0.027997 0.039498 0.150232 0Cu 2dx2y2 0.131139 0.061882 -0.151131 -0.106167 0.009511 0.014193 0Cu 2dxy 0.027510 -0.118523 -0.043825 -0.056181 -0.000458 0.061721 0Cu 3dz2 0.070445 -0.014523 -0.139381 -0.107239 0.058048 -0.217175 0Cu 3dxz 0.189467 0.271148 0.095460 -0.182804 -0.010396 0.037057 0Cu 3dyz 0.023635 0.089647 0.137193 -0.048864 0.155552 -0.552777 0Cu 3dx2y2 -0.197714 -0.104423 0.251142 0.222964 0.022273 -0.070778 0Cu 3dxy -0.057115 0.205207 0.022970 0.093702 0.084097 -0.218947 0Cu 4pz -0.414857 -0.595302 -0.596084 0.179731 -0.128048 0.103509 0Cu 4px 1.075778 -0.259542 -0.078169 -0.180092 -0.069187 0.043925 0Cu 4py 0.210597 -0.504528 0.372171 -0.154187 -0.009077 -0.003121 0Cu 4dz2 -0.108319 -0.023816 -0.322474 -0.082241 -0.565565 0.651171 0Cu 4dxz -0.086816 0.602265 0.018656 -0.197019 0.154477 -0.123937 0Cu 4dyz 0.138122 0.146985 0.345098 -0.031255 -1.393695 1.750843 0Cu 4dx2y2 0.378917 -0.255066 0.731914 0.243713 -0.139844 0.239628 0Cu 4dxy 0.190869 0.288554 0.133469 0.182604 -0.524766 0.691523 0Cu 1f0 -0.003871 -0.002058 0.004497 0.006385 -0.011441 0.013184 0Cu 1f+1 0.000309 0.001974 -0.009656 -0.005304 0.015358 -0.012195 0Cu 1f-1 0.000355 0.007641 0.003261 0.001029 -0.015923 0.014463 0Cu 1f+2 0.007902 0.003910 -0.009646 -0.005623 -0.014563 0.012748 0Cu 1f-2 0.000158 -0.000155 -0.008784 -0.000042 0.034131 -0.034154 0Cu 1f+3 0.004367 0.008352 -0.007690 -0.011120 -0.001461 0.001207 0Cu 1f-3 0.005861 0.003798 -0.003723 -0.002072 -0.021420 0.020447 1Cu 1s 0.052249 0.001858 -0.000340 0.009536 -0.000665 0.001507 1Cu 2s 0.056214 0.002442 -0.000613 0.013346 -0.000677 0.001762 1Cu 3s 0.812758 0.029651 -0.005706 0.153214 -0.010289 0.023670 1Cu 4s -1.289229 -0.050855 0.012325 -0.289445 0.015756 -0.039066 1Cu 5s 2.147743 0.170517 -0.184907 1.021322 -0.016723 0.076332 1Cu 6s -0.512290 -0.017516 0.051255 -0.070457 0.000129 -0.026174 1Cu 1pz 0.008799 -0.007454 -0.009119 0.000088 -0.001303 -0.002205 1Cu 1px -0.031926 -0.004649 -0.001640 0.004459 -0.000033 -0.001161 1Cu 1py -0.008401 -0.007716 0.003020 -0.001742 -0.000508 -0.000157 1Cu 2pz -0.037680 0.029878 0.037745 0.000253 0.005273 0.009498 1Cu 2px 0.136751 0.019867 0.005624 -0.019894 -0.000004 0.004975 1Cu 2py 0.035966 0.031811 -0.012307 0.006543 0.002161 0.000653 1Cu 3pz 0.090475 -0.060830 -0.084766 -0.004320 -0.012165 -0.023971 1Cu 3px -0.324970 -0.049518 -0.002109 0.052004 0.000386 -0.012191 1Cu 3py -0.086045 -0.069289 0.027932 -0.013025 -0.004655 -0.001312 1Cu 1dz2 -0.022516 -0.014828 -0.013636 0.046237 -0.003094 0.032379 1Cu 1dxz -0.038737 0.063194 0.049890 0.040054 -0.000566 -0.009965 1Cu 1dyz 0.001029 0.022520 0.042428 -0.000118 -0.015136 0.071757 1Cu 1dx2y2 0.056289 -0.005030 0.024970 -0.091501 -0.008375 0.005767 1Cu 1dxy 0.027414 0.063498 0.006824 -0.015050 -0.000271 0.029262 1Cu 2dz2 0.048629 0.028297 0.022396 -0.098657 0.010159 -0.068625 1Cu 2dxz 0.084983 -0.128613 -0.107730 -0.087495 0.000469 0.019576 1Cu 2dyz -0.000907 -0.055044 -0.096399 0.000924 0.043130 -0.155015 1Cu 2dx2y2 -0.121432 0.007026 -0.046240 0.196698 0.019217 -0.013299 1Cu 2dxy -0.060085 -0.135517 -0.016891 0.032621 0.004859 -0.062806 1Cu 3dz2 -0.055879 -0.091040 -0.046588 0.176529 0.058329 0.229191 1Cu 3dxz -0.150139 0.232934 0.220186 0.163430 0.003597 -0.032115 1Cu 3dyz 0.011513 0.058273 0.142632 -0.008310 0.137630 0.568750 1Cu 3dx2y2 0.179348 0.005362 0.046857 -0.362161 0.002190 0.069781 1Cu 3dxy 0.110852 0.216684 -0.008168 -0.022638 0.070045 0.223591 1Cu 4pz -0.354320 0.598474 0.630103 -0.058519 0.135201 0.110285 1Cu 4px 1.107674 0.291235 0.035580 -0.106284 0.032008 0.050351 1Cu 4py 0.314228 0.461386 -0.299923 0.301242 0.004106 0.000113 1Cu 4dz2 0.119495 -0.080537 -0.183945 0.297872 -0.534676 -0.667390 1Cu 4dxz 0.155118 0.513993 0.229124 0.338781 0.152355 0.137526 1Cu 4dyz -0.098595 0.282730 0.333879 -0.058440 -1.302103 -1.780862 1Cu 4dx2y2 -0.411609 -0.002062 0.367471 -0.733863 -0.141606 -0.259808 1Cu 4dxy -0.115184 0.386989 0.041340 -0.094382 -0.496184 -0.709222 1Cu 1f0 -0.003853 -0.001224 0.000478 0.007714 0.011369 0.013836 1Cu 1f+1 0.000191 0.002819 0.004386 -0.010314 -0.015252 -0.013095 1Cu 1f-1 -0.000686 -0.008531 -0.003035 -0.000856 0.015173 0.014737 1Cu 1f+2 0.007099 -0.002332 0.003119 -0.012644 0.013274 0.012974 1Cu 1f-2 -0.000019 0.002569 0.007586 -0.004480 -0.032703 -0.035183 1Cu 1f+3 0.003491 -0.002792 -0.002014 -0.015911 0.000793 0.001323 1Cu 1f-3 0.005612 -0.003257 0.000952 -0.007131 0.020046 0.021076 2C 1s 0.003268 0.007038 0.001401 -0.002086 -0.003104 0.000297 2C 2s -0.000770 0.005390 0.007326 -0.000766 -0.009713 0.000066 2C 3s 0.253192 0.243456 -0.249255 -0.091186 0.294741 0.044878 2C 4s -0.320090 -0.488500 0.009515 0.030272 -0.106810 -0.418521 2C 5s 1.558613 2.254483 -0.812162 -0.953010 2.219077 -0.147275 2C 1pz 0.029453 -0.006985 -0.049152 -0.002167 0.065646 0.021345 2C 1px 0.011118 0.033871 -0.018532 -0.011822 0.027222 -0.046477 2C 1py 0.007439 0.002349 -0.014615 -0.001015 0.022290 -0.001747 2C 2pz 1.221210 1.362657 -0.993445 -0.729527 0.526035 -0.582193 2C 2px -0.478708 0.150221 0.336098 0.192212 -0.077493 0.331894 2C 2py 0.660931 0.930034 -0.555218 -0.481348 0.547949 -0.257033 2C 3pz 0.104446 0.218537 0.048751 -0.053938 0.350903 -0.028893 2C 3px 0.083350 0.032180 -0.088697 -0.095757 0.008505 0.059105 2C 3py 0.129871 0.135682 -0.165638 -0.084659 0.365804 0.002228 2C 1dz2 0.055314 0.138901 -0.042841 -0.056200 0.046081 -0.002892 2C 1dxz 0.131290 0.053351 -0.071492 -0.076180 0.020489 -0.071195 2C 1dyz 0.089829 0.156874 -0.076359 -0.047369 0.075074 -0.017415 2C 1dx2y2 -0.080682 -0.055887 0.040274 0.048355 -0.002487 0.036626 2C 1dxy 0.176653 0.030415 -0.133470 -0.084613 0.045892 -0.097981 2C 2dz2 0.313140 0.446344 -0.272967 -0.207350 0.284612 -0.205351 2C 2dxz 0.293801 0.144378 -0.305939 -0.186503 0.286848 0.007425 2C 2dyz 0.189164 0.457534 -0.145886 -0.130502 0.030035 -0.075981 2C 2dx2y2 -0.399042 -0.217804 0.391978 0.206848 -0.321058 0.173448 2C 2dxy 0.340949 0.000375 -0.216770 -0.154026 -0.097418 -0.083515 2C 1f0 -0.222299 0.022030 0.127712 0.076387 0.028659 0.011567 2C 1f+1 0.228456 0.000311 -0.205781 -0.085092 0.093554 -0.023280 2C 1f-1 -0.076818 -0.108223 0.037427 0.022586 -0.036447 -0.051535 2C 1f+2 0.097359 -0.009966 -0.052477 -0.063633 0.016852 -0.017892 2C 1f-2 -0.131541 -0.344147 0.095974 0.081441 -0.105196 0.056291 2C 1f+3 0.162967 0.254515 -0.108709 -0.104213 0.103351 -0.014611 2C 1f-3 -0.213684 -0.181597 0.125190 0.119662 -0.080674 0.017217 3C 1s 0.000689 -0.003163 -0.005104 0.005177 0.003007 -0.000326 3C 2s -0.003340 -0.004549 -0.004505 -0.001785 0.009700 -0.000371 3C 3s 0.179182 0.008748 -0.163766 0.421603 -0.303308 0.007834 3C 4s -0.016355 0.098116 0.404360 -0.248003 0.130341 -0.297137 3C 5s 0.837189 -0.636881 -1.532077 2.755115 -2.272419 -0.366220 3C 1pz 0.005332 0.003323 -0.002177 0.013071 -0.020140 -0.009538 3C 1px 0.012321 0.011759 0.021979 -0.015494 -0.008632 0.049955 3C 1py -0.028867 -0.017986 0.002307 -0.055684 0.072583 0.007465 3C 2pz 0.808838 -0.024584 -0.451139 1.323661 -0.468576 -0.197497 3C 2px -0.305788 -0.405342 -0.375256 1.443305 -0.477205 -0.628774 3C 2py -1.001299 0.222134 0.841435 -2.008634 0.439240 0.414890 3C 3pz 0.044515 -0.061858 -0.097426 0.218716 -0.341619 -0.008893 3C 3px 0.106972 0.098207 -0.081995 -0.000384 -0.194569 -0.086653 3C 3py 0.026570 0.119587 0.143065 -0.206705 0.332391 0.014451 3C 1dz2 -0.140022 -0.038312 0.027842 0.000419 0.015824 -0.043658 3C 1dxz 0.156261 0.032647 -0.036172 -0.010237 0.015211 0.056690 3C 1dyz -0.057699 0.036806 0.087905 -0.253081 0.085752 0.070771 3C 1dx2y2 0.021418 0.064127 0.064384 -0.247889 0.054202 0.090218 3C 1dxy -0.127940 0.004465 0.069440 -0.118874 0.028678 -0.014513 3C 2dz2 -0.265802 -0.071146 0.069564 0.125721 -0.143300 -0.062431 3C 2dxz 0.463324 0.133418 -0.146650 0.201579 -0.148363 -0.004263 3C 2dyz -0.187454 0.125788 0.246429 -0.527372 -0.038864 0.081897 3C 2dx2y2 -0.168417 0.103248 0.195200 -0.948356 0.480874 0.175788 3C 2dxy -0.177319 0.055097 0.252420 -0.540486 0.168003 0.248937 3C 1f0 0.101760 0.049635 -0.022812 -0.056892 0.010886 0.031821 3C 1f+1 -0.229834 0.030847 0.192293 -0.393487 0.118846 0.051902 3C 1f-1 -0.066375 0.022621 0.079091 -0.164711 0.013531 -0.005602 3C 1f+2 0.222489 -0.035597 -0.223178 0.346413 -0.098184 -0.041755 3C 1f-2 -0.052665 0.004093 0.058712 -0.062148 0.012037 0.057911 3C 1f+3 0.174840 0.127202 0.031528 -0.269438 0.054625 0.040765 3C 1f-3 0.028792 0.041723 0.029815 -0.253299 0.129499 0.020501 4C 1s -0.011243 -0.005434 0.019413 0.004191 -0.023098 0.001712 4C 2s -0.030700 -0.020365 0.046776 0.013154 -0.051309 0.006083 4C 3s -0.050680 0.356085 0.667686 -0.128144 -1.269579 -0.024606 4C 4s 1.002369 -1.393247 -4.518491 0.319235 7.769560 -0.017624 4C 5s -0.645298 -1.329034 -0.252840 0.280991 1.907068 0.054939 4C 1pz -0.094563 -0.081841 0.073888 0.039198 -0.065809 0.007084 4C 1px -0.001892 -0.047907 0.013588 0.025676 -0.021547 0.082069 4C 1py -0.035658 -0.061540 0.046673 0.039064 -0.040069 0.031864 4C 2pz 2.174969 -1.098248 -2.795045 -0.118239 2.554485 1.342618 4C 2px -1.888076 6.915447 0.909219 -1.839632 1.504984 -6.272523 4C 2py 0.480157 2.016202 -1.320583 -0.822851 2.138125 -1.628373 4C 3pz 0.386380 0.267655 -0.413897 -0.351175 2.415344 0.178903 4C 3px -0.076477 0.412921 0.202876 0.174994 0.540808 -0.667657 4C 3py 0.170043 0.307571 -0.073090 -0.123581 1.607983 -0.149386 4C 1dz2 0.022429 -0.233183 0.047306 0.061799 -0.138245 0.228305 4C 1dxz -0.117655 0.394826 0.199443 -0.104067 -0.144450 -0.336382 4C 1dyz 0.045064 0.015114 -0.061328 -0.001350 0.045764 0.015547 4C 1dx2y2 0.087641 0.036526 -0.256224 -0.021237 0.355804 -0.049987 4C 1dxy 0.023012 0.315545 -0.100913 -0.106649 0.227187 -0.283121 4C 2dz2 -0.038165 -1.503843 0.366840 0.544810 -0.829098 1.125433 4C 2dxz -1.113258 1.715892 1.209638 -0.367854 -0.759740 -1.498305 4C 2dyz -0.334786 -0.532145 0.217748 0.232434 0.038802 0.186415 4C 2dx2y2 0.573903 0.356635 -1.098746 -0.266016 1.577251 -0.280595 4C 2dxy -0.449576 1.414365 -0.132639 -0.364869 0.913277 -1.251431 4C 1f0 0.100750 0.006070 0.001113 -0.061885 -0.144523 -0.071136 4C 1f+1 -0.194558 0.126300 0.302729 0.055185 -0.325564 0.027195 4C 1f-1 0.214186 -0.103740 -0.123812 -0.030322 0.010734 0.129783 4C 1f+2 0.069067 -0.364605 -0.150096 0.156781 0.176883 0.327160 4C 1f-2 -0.203773 0.424707 0.118207 -0.034421 0.065671 -0.220273 4C 1f+3 -0.020504 -0.240312 -0.013176 0.137751 0.007338 0.291195 4C 1f-3 0.065838 -0.349152 0.116872 0.127466 -0.337046 0.373110 5C 1s -0.011362 -0.004414 0.003451 -0.022618 0.023403 0.002934 5C 2s -0.030290 -0.007767 0.012903 -0.062229 0.052051 0.008893 5C 3s -0.155607 -0.430114 -0.247015 -0.184930 1.274840 0.000455 5C 4s 1.595767 2.386937 1.049070 2.404821 -7.812981 -0.199018 5C 5s -0.068110 0.682236 1.142155 -1.033557 -1.875710 0.017610 5C 1pz -0.045199 0.005427 0.032029 -0.085491 0.034640 0.042362 5C 1px -0.009693 0.000288 0.005759 -0.032567 0.021722 -0.060389 5C 1py 0.069573 -0.011559 -0.050413 0.180261 -0.069311 -0.047460 5C 2pz 1.489334 0.177285 -1.510633 3.041826 -1.890083 -2.359979 5C 2px -1.175493 0.491840 3.486803 -2.421466 -0.659833 5.792871 5C 2py -1.872682 -0.368976 1.302850 -3.988539 2.947517 1.905608 5C 3pz 0.058310 -0.003396 -0.183164 0.230810 -1.423536 -0.306557 5C 3px -0.038861 -0.172683 0.251945 0.383793 -0.929894 0.621963 5C 3py -0.141165 0.015061 0.248150 -0.511457 2.441313 0.304131 5C 1dz2 -0.079923 -0.067334 -0.067309 -0.062639 0.208407 -0.104606 5C 1dxz -0.082298 -0.051924 0.111728 -0.270094 0.246392 0.207590 5C 1dyz -0.081933 -0.013826 0.123370 -0.247913 0.156719 0.170412 5C 1dx2y2 0.083088 0.109935 0.131411 0.030384 -0.267248 0.184641 5C 1dxy 0.066673 -0.023865 -0.222123 0.286261 -0.137276 -0.358221 5C 2dz2 0.036886 -0.264393 -0.422385 -0.085896 0.827579 -0.492451 5C 2dxz -0.821368 -0.102751 0.674254 -1.429938 1.067886 0.967344 5C 2dyz -0.158274 -0.195349 0.215792 -0.093172 0.495360 0.644493 5C 2dx2y2 0.308134 0.297414 0.418090 0.819293 -1.437857 0.703331 5C 2dxy 0.934132 0.012857 -1.175137 1.842101 -0.652812 -1.718100 5C 1f0 -0.118430 0.002439 0.166673 -0.396323 0.211642 0.322888 5C 1f+1 0.012503 -0.081396 -0.182881 0.100064 0.196823 -0.257508 5C 1f-1 -0.128498 -0.010654 0.104996 -0.040795 0.006161 0.117121 5C 1f+2 -0.209141 -0.020632 0.072462 -0.034862 0.009665 -0.099140 5C 1f-2 0.222969 0.060972 -0.233710 0.250385 -0.210703 -0.376945 5C 1f+3 -0.110250 -0.146188 -0.112058 0.164810 0.201468 -0.237214 5C 1f-3 -0.109015 0.032875 0.115288 0.183028 -0.322396 -0.020643 6C 1s 0.010740 -0.016770 0.015906 0.009504 0.023654 -0.002210 6C 2s 0.029292 -0.041338 0.047192 0.026270 0.052779 -0.007145 6C 3s 0.068469 -0.531287 -0.156419 0.046114 1.275396 0.022772 6C 4s -1.118494 3.730593 -0.242169 -0.897746 -7.832254 0.044215 6C 5s 0.273197 0.239503 1.651995 0.294136 -1.865031 -0.041170 6C 1pz -0.044569 0.038677 -0.076443 -0.034359 -0.036522 0.040563 6C 1px -0.010913 0.025650 -0.024160 -0.015537 -0.019862 -0.061248 6C 1py 0.070519 -0.078286 0.152761 0.084637 0.072291 -0.044287 6C 2pz 1.319640 -1.288380 3.014751 0.866159 2.012000 -2.287080 6C 2px -0.911743 -0.733854 -4.363294 0.304422 0.375974 5.798152 6C 2py -1.707274 2.131589 -3.418043 -1.463818 -3.053704 1.819331 6C 3pz 0.098881 -0.097333 0.266322 -0.003885 1.433278 -0.227237 6C 3px 0.022508 -0.094510 0.036289 0.451195 0.920313 0.670774 6C 3py -0.205404 0.252054 -0.467279 -0.105218 -2.453527 0.183022 6C 1dz2 0.075993 -0.137592 -0.023991 0.044503 0.203677 0.109993 6C 1dxz 0.060603 -0.141235 0.243246 0.074411 0.257219 -0.200788 6C 1dyz 0.070058 -0.101433 0.247626 0.071636 0.167044 -0.166400 6C 1dx2y2 -0.074976 0.183260 0.102930 -0.042726 -0.257346 -0.189564 6C 1dxy -0.047575 0.031160 -0.351346 -0.051307 -0.157711 0.353721 6C 2dz2 -0.047217 -0.457259 -0.331701 0.166927 0.809715 0.505020 6C 2dxz 0.742022 -0.648997 1.395961 0.413198 1.111716 -0.932889 6C 2dyz 0.072432 -0.058943 0.201040 -0.157714 0.526179 -0.634563 6C 2dx2y2 -0.314778 0.991182 -0.099206 -0.578468 -1.406692 -0.753783 6C 2dxy -0.832298 0.569040 -2.069380 -0.438802 -0.747718 1.688672 6C 1f0 -0.101884 0.134412 -0.371160 -0.144052 -0.231193 0.314617 6C 1f+1 0.013001 0.102407 0.221998 -0.003648 -0.182010 -0.263502 6C 1f-1 -0.114936 0.004503 -0.107479 0.042790 -0.008624 0.114899 6C 1f+2 -0.208358 0.067694 -0.085795 0.034921 -0.000183 -0.098261 6C 1f-2 0.184312 -0.091368 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0.015361 0.012738 -0.018458 -0.011323 -0.044889 32O 2dx2y2 -0.006894 -0.003784 -0.005027 0.019997 0.001602 0.009898 32O 2dxy -0.024327 0.003412 0.004992 0.017869 -0.006418 -0.020930 32O 1f0 -0.001521 0.002184 0.003671 -0.013420 -0.002949 0.000407 32O 1f+1 0.003605 -0.001152 0.001691 0.005056 -0.003660 0.010608 32O 1f-1 -0.011667 -0.000969 -0.001415 0.017501 0.002228 0.004059 32O 1f+2 -0.015477 0.007942 0.001686 0.024663 0.002654 -0.004124 32O 1f-2 -0.014181 0.003496 0.004110 0.003947 -0.001010 -0.003531 32O 1f+3 -0.024786 0.006616 0.000484 0.023857 0.000367 0.005091 32O 1f-3 -0.001035 0.000855 0.003303 -0.009196 -0.001752 -0.003875 33O 1s 0.015170 0.007600 0.012435 -0.005656 -0.010943 0.008883 33O 2s 0.061726 0.039485 0.056171 -0.017062 -0.046613 0.045517 33O 3s -0.787695 -0.673130 -0.818229 0.104706 0.657903 -0.749044 33O 4s 2.405599 2.432347 2.642093 -0.061458 -1.959129 2.612846 33O 5s 2.576117 2.817548 2.766384 0.086359 -3.080048 2.599439 33O 1pz -0.153232 -0.157796 -0.193159 0.057281 0.208033 -0.170363 33O 1px 0.223616 0.191964 0.205444 -0.048637 -0.172744 0.168575 33O 1py 0.015180 -0.005822 -0.010141 0.008945 0.056917 -0.040649 33O 2pz 1.077192 1.217315 1.335525 -0.057802 -1.281614 1.374325 33O 2px -1.435484 -1.557605 -1.532528 0.004666 1.212408 -1.501034 33O 2py 0.020104 0.063441 0.111999 -0.023973 -0.294611 0.245096 33O 3pz 0.381851 0.629197 0.459426 -0.197786 -0.692166 0.644381 33O 3px -0.981852 -1.261695 -1.078455 -0.028584 1.351592 -1.511922 33O 3py -0.107487 -0.094468 0.024530 -0.150132 0.156238 -0.239209 33O 1dz2 0.020124 -0.004568 0.004379 -0.016576 -0.006171 -0.008806 33O 1dxz 0.021960 0.039750 0.036765 0.019953 -0.019851 0.034315 33O 1dyz 0.022088 -0.001983 0.003375 -0.014775 -0.018836 -0.012655 33O 1dx2y2 -0.019828 -0.026293 -0.013862 -0.003194 0.009520 -0.022157 33O 1dxy 0.005701 0.000734 -0.003246 -0.002134 -0.018897 0.001267 33O 2dz2 -0.025687 -0.014230 0.044851 0.053146 -0.082825 0.126384 33O 2dxz -0.412691 -0.505092 -0.530905 -0.011333 0.494488 -0.568567 33O 2dyz 0.018097 -0.016082 0.065919 0.024298 -0.089993 0.115344 33O 2dx2y2 0.327293 0.380881 0.345228 -0.026235 -0.291607 0.312791 33O 2dxy 0.028230 0.019605 -0.050008 -0.020790 0.043819 -0.072296 33O 1f0 0.043341 0.031549 0.018822 -0.015920 -0.015716 0.029392 33O 1f+1 -0.023032 -0.001941 0.015404 0.010889 -0.036931 0.028386 33O 1f-1 0.011685 0.000680 -0.015360 0.023697 0.028497 -0.009855 33O 1f+2 -0.040343 -0.024979 -0.052674 0.009172 0.042498 -0.029600 33O 1f-2 0.009392 -0.053924 -0.003517 -0.034028 -0.029491 -0.033794 33O 1f+3 -0.037788 -0.034358 -0.020173 0.014006 0.014756 -0.021712 33O 1f-3 -0.042083 0.006282 -0.004956 0.035206 -0.004854 0.036542 34O 1s 0.000517 -0.009250 -0.000320 0.005644 0.011162 0.009024 34O 2s 0.003684 -0.038921 -0.011080 0.020587 0.047217 0.045959 34O 3s -0.051836 0.513176 0.336364 -0.219082 -0.660724 -0.751262 34O 4s 0.121461 -1.508705 -1.468348 0.598959 1.959458 2.611381 34O 5s -0.568417 -1.428134 -2.045484 0.400010 3.128878 2.597485 34O 1pz -0.058053 0.032989 -0.009134 0.000623 -0.017982 -0.011284 34O 1px -0.022493 0.195457 0.114659 -0.105557 -0.257359 -0.234039 34O 1py 0.068597 -0.058892 -0.010221 0.036150 0.100022 0.073798 34O 2pz 0.230870 -0.111995 0.107667 -0.015356 0.050264 -0.003901 34O 2px 0.010049 -1.168914 -1.260652 0.450547 1.697315 1.983708 34O 2py -0.247114 0.343769 0.180366 -0.124898 -0.543925 -0.507020 34O 3pz 0.099818 0.183278 0.320793 0.050545 -0.298576 -0.430417 34O 3px 0.017568 -0.688737 -0.941784 0.497207 1.485032 1.609664 34O 3py -0.142414 0.152310 -0.145182 -0.142314 0.066114 0.162279 34O 1dz2 0.003459 -0.010434 -0.025800 -0.008858 -0.000235 0.025204 34O 1dxz -0.011033 0.007364 -0.003587 0.000716 0.000281 0.004720 34O 1dyz 0.017207 0.011300 -0.003490 -0.005539 -0.024632 0.007807 34O 1dx2y2 0.018789 0.011944 0.031500 -0.003528 -0.025203 -0.028405 34O 1dxy 0.013911 0.000595 -0.023328 -0.008663 0.000529 0.018418 34O 2dz2 -0.031623 0.204494 0.207506 -0.060990 -0.299982 -0.343513 34O 2dxz 0.117202 0.020619 0.099050 -0.060515 -0.043314 -0.012370 34O 2dyz 0.004230 0.005091 -0.011760 0.010726 -0.031209 -0.034868 34O 2dx2y2 0.017465 -0.295307 -0.330437 0.136779 0.456609 0.509663 34O 2dxy -0.135488 0.172473 0.101129 0.039795 -0.196015 -0.275843 34O 1f0 0.041833 0.005725 -0.009975 -0.004934 0.006709 0.030968 34O 1f+1 0.026603 -0.045410 -0.009080 0.008462 0.040962 0.032351 34O 1f-1 -0.022276 -0.009620 -0.022787 0.006812 -0.016201 0.004225 34O 1f+2 -0.014430 0.014281 -0.037893 0.013001 0.001068 0.032737 34O 1f-2 0.020269 -0.034362 0.056691 0.033743 0.025293 -0.030544 34O 1f+3 -0.012607 -0.022206 -0.008708 0.021272 0.036594 0.037720 34O 1f-3 -0.049328 0.037038 -0.005859 0.010194 -0.035146 -0.017616 35O 1s -0.003999 -0.017573 -0.001994 -0.014952 -0.013502 -0.013225 35O 2s -0.015975 -0.076771 -0.009909 -0.066736 -0.059976 -0.063492 35O 3s 0.207056 1.024589 0.141711 0.922274 0.875481 0.975684 35O 4s -0.662503 -3.235284 -0.568121 -2.906851 -2.712903 -3.294568 35O 5s -1.407789 -2.857636 -0.483306 -2.389706 -3.836583 -3.310161 35O 1pz -0.062678 0.015390 -0.018993 0.051676 0.090790 0.062762 35O 1px 0.083271 0.322755 0.042292 0.252037 0.287159 0.277937 35O 1py -0.023710 0.139573 -0.011561 0.156602 0.170429 0.152452 35O 2pz 0.218543 -0.142474 0.076612 -0.363225 -0.485624 -0.404849 35O 2px -0.607063 -2.096632 -0.341359 -1.786326 -2.025270 -2.240437 35O 2py -0.045020 -0.928792 -0.040514 -1.020825 -1.101109 -1.147280 35O 3pz 0.211931 0.240001 0.238293 0.262625 0.306631 0.414230 35O 3px -0.420342 -1.109559 -0.132191 -0.791290 -1.719852 -1.822429 35O 3py -0.037336 -0.274939 -0.007764 -0.063174 -0.498048 -0.434456 35O 1dz2 -0.013083 -0.011082 0.001595 -0.005887 -0.028591 -0.015167 35O 1dxz -0.015410 -0.011318 -0.007465 0.008087 0.013292 0.005257 35O 1dyz -0.023763 0.011943 0.012879 0.008190 -0.012785 0.010042 35O 1dx2y2 0.018357 0.024843 0.008381 0.015670 0.014802 0.028696 35O 1dxy 0.002910 0.023075 0.000063 0.032015 0.019745 0.031291 35O 2dz2 0.069137 0.330439 0.042145 0.285174 0.349427 0.371280 35O 2dxz 0.102893 -0.037321 0.042744 -0.207340 -0.133871 -0.176900 35O 2dyz 0.028233 -0.041192 0.012350 -0.133228 -0.106973 -0.133676 35O 2dx2y2 -0.168155 -0.394819 -0.043250 -0.284963 -0.410728 -0.420468 35O 2dxy -0.025709 -0.435412 -0.038263 -0.475076 -0.525334 -0.570389 35O 1f0 0.027741 0.014162 0.032994 -0.026297 -0.018758 -0.006308 35O 1f+1 -0.016958 -0.043097 -0.017823 -0.022092 -0.037230 -0.060575 35O 1f-1 -0.004176 -0.017146 0.009291 -0.042660 -0.015470 0.017626 35O 1f+2 -0.024289 -0.054512 -0.010206 -0.010626 0.000918 0.010582 35O 1f-2 -0.050069 0.002053 -0.015974 0.045242 0.042507 0.007975 35O 1f+3 -0.043501 -0.035727 -0.013268 -0.000493 -0.000803 -0.005337 35O 1f-3 0.019370 -0.057837 0.013147 -0.074082 -0.071985 -0.059666 588 589 590 591 592 593 4.79790 4.80096 4.83902 4.88724 5.14027 5.14511 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.001495 0.001593 -0.032630 0.001080 0.004885 -0.001358 0Cu 2s 0.001887 0.002018 -0.041330 0.001398 0.006948 -0.002893 0Cu 3s 0.023723 0.025285 -0.518341 0.017211 0.078859 -0.023460 0Cu 4s -0.040584 -0.043530 0.862253 -0.028659 -0.139382 0.054011 0Cu 5s 0.090576 0.102870 -1.699167 0.047912 0.419586 -0.223999 0Cu 6s -0.053705 -0.052558 0.106267 -0.000122 -0.174788 0.162683 0Cu 1pz -0.003243 0.004396 0.003960 -0.000805 -0.000908 -0.000609 0Cu 1px 0.000694 0.002513 -0.012424 0.000402 0.002872 0.001142 0Cu 1py -0.004946 -0.002983 -0.002988 0.000347 0.001790 -0.001557 0Cu 2pz 0.015911 -0.020195 -0.017269 0.003378 0.004174 0.002329 0Cu 2px -0.002605 -0.011592 0.054122 -0.001798 -0.013391 -0.004262 0Cu 2py 0.022678 0.014790 0.012840 -0.001437 -0.008460 0.006926 0Cu 3pz -0.056710 0.059757 0.042717 -0.006953 -0.011841 -0.003448 0Cu 3px 0.002930 0.035344 -0.133140 0.004927 0.039600 0.005888 0Cu 3py -0.066930 -0.053828 -0.029373 0.002832 0.026566 -0.018366 0Cu 1dz2 0.018854 -0.015057 -0.026312 -0.035957 0.016064 -0.018484 0Cu 1dxz -0.032233 0.019007 -0.034444 0.019768 0.014250 -0.014225 0Cu 1dyz 0.004747 0.011727 -0.010567 -0.119498 0.013300 -0.016024 0Cu 1dx2y2 0.001324 0.021230 0.050839 -0.005897 -0.015088 0.016360 0Cu 1dxy -0.024376 -0.027138 0.015002 -0.043884 -0.035294 0.039175 0Cu 2dz2 -0.044691 0.034935 0.065884 0.093818 -0.036857 0.045105 0Cu 2dxz 0.075534 -0.044114 0.085450 -0.045245 -0.035066 0.038342 0Cu 2dyz -0.011522 -0.026998 0.026571 0.297939 -0.029093 0.036605 0Cu 2dx2y2 -0.002740 -0.049396 -0.126124 0.019271 0.039170 -0.047274 0Cu 2dxy 0.056764 0.065140 -0.039147 0.111024 0.076678 -0.087227 0Cu 3dz2 0.093261 -0.063328 -0.167287 -0.232253 0.061329 -0.089165 0Cu 3dxz -0.138457 0.075021 -0.211619 0.081933 0.072067 -0.093380 0Cu 3dyz 0.037517 0.029757 -0.067679 -0.670886 0.039274 -0.059577 0Cu 3dx2y2 -0.000522 0.081647 0.312415 -0.068262 -0.091032 0.127143 0Cu 3dxy -0.090060 -0.136352 0.114929 -0.259532 -0.097179 0.126925 0Cu 4pz 0.390404 -0.293886 -0.091582 0.001933 0.040070 -0.010255 0Cu 4px 0.027415 -0.194871 0.271508 -0.014366 -0.145514 0.003739 0Cu 4py 0.335391 0.374488 0.010285 0.001200 -0.167012 0.102663 0Cu 4dz2 -0.053013 0.079135 -0.042022 0.116316 0.056956 -0.086937 0Cu 4dxz 0.089920 0.006066 -0.045670 -0.003441 0.133205 -0.177274 0Cu 4dyz -0.124959 0.079073 -0.006020 0.368990 -0.030804 0.034746 0Cu 4dx2y2 -0.057263 -0.080873 0.057097 0.054354 -0.150219 0.213544 0Cu 4dxy -0.035240 0.053775 0.053053 0.143876 0.034290 0.007251 0Cu 1f0 -0.002209 -0.015520 0.014689 0.005061 0.006643 0.002472 0Cu 1f+1 0.003777 -0.001437 -0.011268 -0.005851 0.001408 -0.008125 0Cu 1f-1 -0.026701 0.000045 -0.000136 0.009894 0.009102 -0.008849 0Cu 1f+2 0.006296 -0.019290 -0.016397 0.006201 -0.000790 -0.010990 0Cu 1f-2 -0.009296 -0.012659 -0.006315 -0.019220 0.010082 -0.013969 0Cu 1f+3 -0.001208 0.009228 -0.020146 0.001617 -0.006972 -0.004956 0Cu 1f-3 -0.001290 0.004304 -0.012844 0.010950 0.002736 -0.010168 1Cu 1s -0.001441 -0.001481 -0.032377 0.000923 0.004903 0.001115 1Cu 2s -0.001819 -0.001876 -0.040983 0.001187 0.007008 0.002552 1Cu 3s -0.022867 -0.023511 -0.514275 0.014701 0.079198 0.019550 1Cu 4s 0.039187 0.040570 0.854931 -0.024330 -0.140436 -0.047151 1Cu 5s -0.091019 -0.096409 -1.674337 0.039881 0.425135 0.204828 1Cu 6s 0.055929 0.052193 0.103775 0.000198 -0.180129 -0.155306 1Cu 1pz -0.003193 0.004405 -0.003960 0.000811 0.000917 -0.000642 1Cu 1px 0.000655 0.002475 0.012384 -0.000463 -0.002811 0.001271 1Cu 1py -0.004921 -0.003021 0.002924 -0.000329 -0.001854 -0.001473 1Cu 2pz 0.015699 -0.020232 0.017278 -0.003402 -0.004218 0.002484 1Cu 2px -0.002437 -0.011425 -0.053963 0.002058 0.013147 -0.004864 1Cu 2py 0.022569 0.014944 -0.012559 0.001361 0.008742 0.006535 1Cu 3pz -0.056074 0.059783 -0.042803 0.007029 0.012023 -0.003902 1Cu 3px 0.002556 0.034881 0.132870 -0.005515 -0.039135 0.007683 1Cu 3py -0.066573 -0.054007 0.028671 -0.002659 -0.027315 -0.017182 1Cu 1dz2 -0.018518 0.015111 -0.025943 -0.036362 0.016827 0.017793 1Cu 1dxz 0.031965 -0.018747 -0.034021 0.019468 0.014833 0.013714 1Cu 1dyz -0.004765 -0.011535 -0.010429 -0.119184 0.014467 0.015971 1Cu 1dx2y2 -0.001392 -0.021200 0.050036 -0.006192 -0.015410 -0.015349 1Cu 1dxy 0.023935 0.027032 0.014959 -0.043833 -0.036595 -0.037694 1Cu 2dz2 0.043959 -0.035073 0.065030 0.094705 -0.038717 -0.043519 1Cu 2dxz -0.074991 0.043487 0.084414 -0.044527 -0.036567 -0.037045 1Cu 2dyz 0.011552 0.026547 0.026312 0.297045 -0.031804 -0.036522 1Cu 2dx2y2 0.002925 0.049362 -0.124204 0.019858 0.040241 0.044763 1Cu 2dxy -0.055797 -0.064854 -0.038990 0.110809 0.079523 0.083994 1Cu 3dz2 -0.091476 0.063698 -0.164428 -0.233106 0.065107 0.086618 1Cu 3dxz 0.136654 -0.073452 -0.209263 0.080139 0.075406 0.090427 1Cu 3dyz -0.037699 -0.028591 -0.064724 -0.666296 0.044160 0.059886 1Cu 3dx2y2 -0.000093 -0.081703 0.308547 -0.068400 -0.094454 -0.121852 1Cu 3dxy 0.087646 0.135240 0.115101 -0.257708 -0.100902 -0.122561 1Cu 4pz 0.375417 -0.291324 0.091467 -0.002826 -0.043109 -0.009690 1Cu 4px 0.024876 -0.192093 -0.268749 0.017318 0.143754 -0.002971 1Cu 4py 0.325480 0.369513 -0.007046 -0.001343 0.171586 0.096001 1Cu 4dz2 0.058493 -0.080041 -0.043709 0.114130 0.055911 0.081670 1Cu 4dxz -0.098658 -0.004585 -0.042097 -0.002104 0.142306 0.174509 1Cu 4dyz 0.130380 -0.078079 -0.016256 0.359907 -0.037959 -0.037416 1Cu 4dx2y2 0.059963 0.081477 0.050505 0.052876 -0.157256 -0.207152 1Cu 4dxy 0.033083 -0.055403 0.046177 0.141083 0.030847 -0.011808 1Cu 1f0 -0.002147 -0.015328 -0.014450 -0.004986 -0.006604 0.002743 1Cu 1f+1 0.003910 -0.001486 0.011041 0.005807 -0.001792 -0.008203 1Cu 1f-1 -0.026345 0.000138 0.000179 -0.009692 -0.009268 -0.008351 1Cu 1f+2 0.005954 -0.019252 0.016238 -0.006060 0.000368 -0.010978 1Cu 1f-2 -0.009172 -0.012555 0.005843 0.018801 -0.010823 -0.013742 1Cu 1f+3 -0.001231 0.009121 0.019946 -0.001642 0.006938 -0.005180 1Cu 1f-3 -0.001262 0.004270 0.012830 -0.010790 -0.002969 -0.009937 2C 1s 0.023825 -0.001432 0.016945 0.012488 -0.001033 0.000172 2C 2s 0.004607 -0.000247 0.003798 -0.002581 -0.000729 0.000855 2C 3s 2.409343 -0.182321 1.704316 1.695757 -0.077699 -0.068254 2C 4s -12.269316 0.944456 -8.662252 -8.562889 0.444662 0.294526 2C 5s 4.319063 0.060195 2.789931 -0.636948 -0.025670 0.014467 2C 1pz 0.268035 -0.025922 0.183200 0.213966 -0.007703 -0.013619 2C 1px 0.047145 -0.006878 0.030965 0.037594 0.002881 -0.007999 2C 1py 0.192090 -0.016664 0.133394 0.144805 -0.005408 -0.008003 2C 2pz -5.716355 0.504404 -4.041009 -4.249982 0.235252 0.184218 2C 2px -1.002084 0.099954 -0.713826 -0.763737 0.017150 0.065713 2C 2py -3.986841 0.351630 -2.842918 -2.843951 0.152396 0.082129 2C 3pz 0.196642 0.071884 0.063554 -0.674406 0.037256 0.010890 2C 3px -0.006985 0.042004 -0.031677 -0.173570 -0.020493 0.009681 2C 3py 0.248688 0.004399 0.175936 -0.311763 0.014447 0.021872 2C 1dz2 -0.260803 0.023548 -0.197917 -0.182934 0.005570 0.007542 2C 1dxz -0.114577 0.008815 -0.086953 -0.081131 0.011635 -0.003839 2C 1dyz -0.355484 0.032112 -0.268269 -0.273957 0.015350 0.005456 2C 1dx2y2 0.097238 -0.013867 0.073669 0.078034 -0.004480 -0.001206 2C 1dxy -0.070470 0.001445 -0.051730 -0.059067 0.011932 -0.003429 2C 2dz2 -1.386986 0.134809 -0.976728 -1.003339 0.064809 0.023236 2C 2dxz -0.686507 0.073924 -0.480139 -0.475667 0.011868 0.016359 2C 2dyz -1.808193 0.153913 -1.281793 -1.319136 0.074724 0.076097 2C 2dx2y2 0.641570 -0.037416 0.452161 0.440160 -0.035242 0.003299 2C 2dxy -0.296159 0.032439 -0.202216 -0.238627 0.001131 0.030654 2C 1f0 -0.230896 0.015899 -0.164893 -0.149281 0.005541 -0.001575 2C 1f+1 -0.101558 0.007203 -0.077811 -0.102198 0.009480 0.009641 2C 1f-1 -0.857266 0.059071 -0.601419 -0.543413 0.028964 0.010086 2C 1f+2 0.303739 -0.016924 0.222648 0.216152 -0.013618 -0.009820 2C 1f-2 -0.549259 0.031248 -0.374752 -0.321707 0.009984 0.010576 2C 1f+3 0.164636 0.002061 0.106227 0.077904 -0.004476 -0.001146 2C 1f-3 -0.219887 -0.000897 -0.154929 -0.139234 0.008670 0.002294 3C 1s -0.001451 -0.023887 0.015809 -0.013801 -0.000989 0.000025 3C 2s -0.000318 -0.004692 0.003944 0.002271 -0.000645 -0.001076 3C 3s -0.177271 -2.412378 1.555669 -1.829327 -0.074786 0.113506 3C 4s 0.934284 12.299217 -7.913642 9.251352 0.418331 -0.517658 3C 5s 0.088688 -4.323981 2.803006 0.399031 -0.021891 0.218256 3C 1pz -0.013536 -0.172477 0.108035 -0.138672 -0.002315 0.010593 3C 1px -0.012095 -0.109885 0.068948 -0.091199 -0.010053 0.001607 3C 1py 0.025040 0.264067 -0.161589 0.224508 0.004636 -0.019612 3C 2pz 0.308061 3.563202 -2.308294 2.730471 0.105313 -0.134564 3C 2px 0.230235 2.324136 -1.493649 1.800537 0.159570 -0.051974 3C 2py -0.503078 -5.649153 3.617607 -4.514084 -0.199185 0.277562 3C 3pz -0.000760 -0.225731 0.174291 0.260059 0.005958 0.013010 3C 3px 0.021295 -0.136684 0.110455 0.186582 0.028472 0.003785 3C 3py -0.081260 0.179053 -0.095404 -0.673619 -0.028164 -0.003918 3C 1dz2 -0.000815 -0.087514 0.060612 -0.061775 0.003465 -0.000040 3C 1dxz 0.010376 0.115601 -0.080158 0.094450 -0.004157 -0.008530 3C 1dyz -0.030334 -0.316474 0.216167 -0.263991 -0.021167 0.006291 3C 1dx2y2 -0.027022 -0.244574 0.168395 -0.187888 -0.018623 -0.001539 3C 1dxy -0.015749 -0.208280 0.143943 -0.167012 0.003413 0.009621 3C 2dz2 -0.047697 -0.357222 0.226923 -0.298129 0.006007 0.032073 3C 2dxz 0.047518 0.684618 -0.444820 0.511533 0.009367 -0.024197 3C 2dyz -0.129860 -1.569120 1.006895 -1.241159 -0.050866 0.108165 3C 2dx2y2 -0.136849 -1.391292 0.886647 -1.055923 -0.052918 0.031626 3C 2dxy -0.108887 -1.108036 0.708967 -0.864446 -0.075825 0.033174 3C 1f0 -0.039086 -0.441109 0.282543 -0.298580 -0.013877 0.008764 3C 1f+1 -0.001996 0.260788 -0.165840 0.165468 0.007942 -0.018279 3C 1f-1 0.006711 0.124924 -0.075037 0.066676 -0.000160 0.005666 3C 1f+2 -0.043893 -0.774780 0.493807 -0.510055 -0.025237 0.024046 3C 1f-2 -0.023145 -0.337815 0.225733 -0.260882 -0.013946 0.012347 3C 1f+3 0.028799 0.521776 -0.340194 0.368550 0.010193 -0.017430 3C 1f-3 -0.009026 -0.076913 0.054700 -0.091503 -0.010409 0.006684 4C 1s -0.011115 0.000829 -0.012263 -0.005777 0.001763 0.000883 4C 2s 0.004460 -0.000707 -0.006215 0.007471 0.002891 0.000362 4C 3s -1.968040 0.234726 -1.462698 -1.637730 -0.007871 0.148241 4C 4s 9.798980 -1.137672 7.435303 8.006996 0.001756 -0.793583 4C 5s -1.539602 -0.038632 -0.973863 -1.327479 0.099042 -0.117830 4C 1pz 0.330743 -0.024506 0.248140 0.200663 -0.023234 -0.014516 4C 1px 0.056639 -0.000323 0.048052 0.037363 -0.011161 0.025836 4C 1py 0.212637 -0.020082 0.155956 0.130554 -0.016915 0.004287 4C 2pz -6.406129 0.468756 -4.327353 -4.064716 0.260707 0.172773 4C 2px -0.881312 -0.066075 -0.745916 -0.723994 0.319398 -0.406557 4C 2py -4.001732 0.269429 -2.733169 -2.598102 0.271621 -0.073414 4C 3pz 0.539622 0.144573 0.104886 -2.962531 0.097176 -0.025445 4C 3px 0.126548 -0.048044 0.018530 -0.538150 0.082308 0.004583 4C 3py 0.359331 0.137700 0.046755 -2.013791 0.081165 -0.031964 4C 1dz2 0.206648 -0.009274 0.152270 0.140280 -0.016265 0.008367 4C 1dxz 0.088144 -0.004053 0.042529 0.022297 0.008958 0.000562 4C 1dyz 0.364892 -0.025184 0.276625 0.267780 -0.013110 -0.000617 4C 1dx2y2 -0.075638 -0.014852 -0.025006 0.002260 -0.000708 -0.024530 4C 1dxy 0.094638 -0.020034 0.082508 0.091595 0.013816 -0.014072 4C 2dz2 1.572359 -0.100798 1.078770 1.134844 -0.102752 0.056802 4C 2dxz 0.828432 -0.064335 0.456756 0.532174 -0.012829 -0.067934 4C 2dyz 2.295746 -0.217747 1.626865 1.648355 -0.084338 -0.088178 4C 2dx2y2 -0.686147 0.029600 -0.361897 -0.503006 0.067724 -0.056949 4C 2dxy 0.514274 -0.083071 0.392032 0.326518 0.043831 -0.140397 4C 1f0 -0.121249 0.008635 -0.118471 -0.118405 0.013825 0.003762 4C 1f+1 -0.159034 0.012573 -0.177726 -0.158366 0.000924 0.024739 4C 1f-1 -0.678201 0.064142 -0.500523 -0.487640 0.026323 0.026897 4C 1f+2 0.310471 -0.024503 0.280364 0.276550 -0.024281 0.004333 4C 1f-2 -0.199633 0.028960 -0.157313 -0.148571 0.010841 -0.007985 4C 1f+3 -0.130751 0.000565 -0.075752 -0.066840 -0.016725 0.016661 4C 1f-3 -0.043519 0.033062 -0.077245 -0.068383 -0.013128 0.055393 5C 1s 0.000622 0.011177 -0.011827 0.006671 0.002094 -0.000934 5C 2s -0.001158 -0.004441 -0.007032 -0.007196 0.003322 -0.000231 5C 3s 0.218285 1.972501 -1.316700 1.759083 0.011744 -0.165898 5C 4s -1.041607 -9.827208 6.728831 -8.622064 -0.116467 0.868711 5C 5s -0.038618 1.535605 -0.886391 1.414342 0.038862 0.014068 5C 1pz -0.020640 -0.187615 0.126802 -0.125770 -0.013960 0.000232 5C 1px -0.007082 -0.132036 0.086824 -0.083952 -0.003067 0.028881 5C 1py 0.023971 0.324658 -0.227438 0.217806 0.024630 -0.003899 5C 2pz 0.345838 3.501498 -2.197930 2.482993 0.233548 -0.002626 5C 2px -0.002173 2.785510 -1.613120 1.743228 -0.110778 -0.319108 5C 2py -0.484673 -6.190796 3.887419 -4.334213 -0.330451 0.093674 5C 3pz 0.163622 -0.320647 0.166077 1.774156 0.069102 0.039289 5C 3px 0.020562 -0.212051 0.119150 1.148469 0.000545 0.086094 5C 3py -0.147729 0.547664 -0.306788 -2.904923 -0.107112 -0.122746 5C 1dz2 0.020670 0.076103 -0.072953 0.104414 0.010688 -0.007904 5C 1dxz -0.002468 -0.095453 0.051125 -0.040283 -0.005095 -0.014935 5C 1dyz 0.021379 0.339694 -0.239827 0.278405 0.006099 -0.008386 5C 1dx2y2 -0.000750 0.195184 -0.109785 0.098241 -0.005438 0.017457 5C 1dxy 0.020454 0.177735 -0.121200 0.129240 0.022061 0.005264 5C 2dz2 0.059937 0.442047 -0.368181 0.350859 0.009357 -0.060357 5C 2dxz -0.084194 -0.718466 0.399675 -0.583751 -0.045662 -0.040429 5C 2dyz 0.178977 2.085797 -1.356445 1.586221 0.047442 -0.152474 5C 2dx2y2 0.084014 1.641878 -0.910004 1.193175 0.058080 -0.054179 5C 2dxy 0.155837 1.225388 -0.773483 0.999861 0.093217 0.023514 5C 1f0 -0.034089 -0.381577 0.236758 -0.280788 -0.027878 -0.014623 5C 1f+1 0.025608 -0.044908 -0.014912 0.021792 0.010869 0.005181 5C 1f-1 -0.003201 -0.062871 0.043788 -0.050342 -0.002018 -0.006582 5C 1f+2 -0.048064 -0.436860 0.297031 -0.338222 -0.002770 0.017573 5C 1f-2 -0.024903 -0.408049 0.299699 -0.337872 -0.008482 0.044487 5C 1f+3 0.042602 0.348998 -0.283780 0.327897 0.041210 -0.015082 5C 1f-3 -0.003331 -0.171333 0.167892 -0.178917 0.002268 0.032074 6C 1s -0.000612 -0.011128 -0.011868 0.006689 0.002121 0.000843 6C 2s 0.001131 0.004492 -0.007012 -0.007169 0.003315 0.000084 6C 3s -0.215753 -1.967537 -1.324724 1.759528 0.017292 0.165737 6C 4s 1.029942 9.801728 6.768406 -8.625937 -0.144264 -0.866244 6C 5s 0.047268 -1.531283 -0.893152 1.411010 0.043232 -0.023887 6C 1pz -0.020073 -0.187347 -0.127464 0.126059 0.014238 -0.000513 6C 1px -0.006913 -0.131637 -0.087735 0.083295 0.003916 0.028850 6C 1py 0.023302 0.323933 0.228591 -0.217896 -0.025124 -0.002335 6C 2pz 0.336207 3.505258 2.209843 -2.492012 -0.240004 0.012267 6C 2px -0.004029 2.755834 1.632963 -1.717372 0.108526 -0.325797 6C 2py -0.470589 -6.183691 -3.909371 4.338427 0.341790 0.071005 6C 3pz 0.162396 -0.316479 -0.168336 -1.775206 -0.065972 0.043635 6C 3px 0.016693 -0.209164 -0.109711 -1.147785 0.007370 0.084414 6C 3py -0.143363 0.540468 0.308430 2.905241 0.097920 -0.128882 6C 1dz2 -0.020627 -0.076084 -0.073082 0.104845 0.010939 0.007548 6C 1dxz 0.002292 0.096273 0.051341 -0.041205 -0.004839 0.015190 6C 1dyz -0.021003 -0.338350 -0.241569 0.278035 0.006065 0.008249 6C 1dx2y2 0.001047 -0.193984 -0.110677 0.097459 -0.006467 -0.017634 6C 1dxy -0.019534 -0.178570 -0.121219 0.130368 0.022225 -0.006681 6C 2dz2 -0.058828 -0.444711 -0.371025 0.354811 0.012618 0.059714 6C 2dxz 0.080590 0.724423 0.404713 -0.589016 -0.047157 0.043934 6C 2dyz -0.175803 -2.075424 -1.363504 1.581950 0.052211 0.150195 6C 2dx2y2 -0.079817 -1.632004 -0.914789 1.186011 0.060107 0.050487 6C 2dxy -0.153127 -1.235915 -0.780712 1.009493 0.096711 -0.030047 6C 1f0 -0.033108 -0.382596 -0.238299 0.282134 0.027980 -0.016019 6C 1f+1 0.025833 -0.043573 0.014770 -0.023148 -0.011139 0.005668 6C 1f-1 -0.002895 -0.063980 -0.044453 0.051146 0.001943 -0.006568 6C 1f+2 -0.047475 -0.435131 -0.298529 0.337159 0.003548 0.016571 6C 1f-2 -0.024791 -0.404910 -0.301105 0.336309 0.009110 0.044428 6C 1f+3 0.041286 0.348956 0.285748 -0.329877 -0.042019 -0.013519 6C 1f-3 -0.003362 -0.170881 -0.168240 0.178461 -0.001451 0.031771 7C 1s 0.011131 -0.000794 -0.012222 -0.005764 0.001701 -0.000986 7C 2s -0.004499 0.000691 -0.006206 0.007506 0.002831 -0.000518 7C 3s 1.972725 -0.228438 -1.456810 -1.637784 -0.015932 -0.150691 7C 4s -9.817632 1.106269 7.402126 8.004462 0.045487 0.808549 7C 5s 1.540242 0.040201 -0.971213 -1.325446 0.106909 0.116234 7C 1pz 0.331938 -0.023412 -0.247605 -0.200908 0.022897 -0.015513 7C 1px 0.055854 -0.000154 -0.046730 -0.037007 0.012399 0.025633 7C 1py 0.212876 -0.019395 -0.155069 -0.130454 0.017183 0.003890 7C 2pz -6.443003 0.450505 4.326033 4.072347 -0.256301 0.181571 7C 2px -0.798094 -0.071871 0.681303 0.688776 -0.343749 -0.397378 7C 2py -3.987627 0.256415 2.706239 2.587589 -0.279520 -0.066392 7C 3pz 0.548907 0.140264 -0.103438 2.964382 -0.095647 -0.023821 7C 3px 0.123760 -0.051692 -0.015146 0.534154 -0.085061 0.005931 7C 3py 0.363836 0.133095 -0.044975 2.011912 -0.081113 -0.030937 7C 1dz2 -0.205463 0.008738 0.150682 0.139543 -0.016807 -0.007610 7C 1dxz -0.091587 0.003958 0.044565 0.023788 0.009276 -0.000996 7C 1dyz -0.365018 0.024068 0.275098 0.267301 -0.012698 0.001344 7C 1dx2y2 0.075203 0.015015 -0.024444 0.002595 0.000367 0.024798 7C 1dxy -0.097482 0.019793 0.084206 0.092932 0.014826 0.014318 7C 2dz2 -1.554282 0.094835 1.059120 1.125479 -0.108019 -0.053964 7C 2dxz -0.864255 0.063211 0.478161 0.546551 -0.010424 0.068086 7C 2dyz -2.299661 0.210619 1.618899 1.647162 -0.081355 0.091866 7C 2dx2y2 0.684479 -0.027633 -0.358182 -0.501805 0.072915 0.056224 7C 2dxy -0.541568 0.082691 0.409189 0.338157 0.052139 0.140722 7C 1f0 -0.121891 0.008463 0.116833 0.117791 -0.013534 0.004736 7C 1f+1 -0.158402 0.011565 0.177732 0.158889 0.000178 0.025027 7C 1f-1 -0.683410 0.061992 0.501219 0.489088 -0.024908 0.028344 7C 1f+2 0.304928 -0.023470 -0.274038 -0.273396 0.024321 0.003168 7C 1f-2 -0.195572 0.028012 0.154445 0.147149 -0.011238 -0.007381 7C 1f+3 -0.135106 0.000025 0.079127 0.068837 0.017315 0.015794 7C 1f-3 -0.050638 0.032771 0.082146 0.071293 0.016352 0.055396 8C 1s 0.001408 0.023815 0.015894 -0.013797 -0.000996 0.000033 8C 2s 0.000305 0.004659 0.003952 0.002277 -0.000606 0.001104 8C 3s 0.173330 2.406542 1.565260 -1.829140 -0.079848 -0.108661 8C 4s -0.912764-12.270587 -7.962449 9.250240 0.442624 0.490988 8C 5s -0.091410 4.304148 2.817483 0.402834 -0.037545 -0.212597 8C 1pz -0.013359 -0.172287 -0.108934 0.138692 0.002793 0.010306 8C 1px -0.011746 -0.109532 -0.069057 0.091388 0.010191 0.001251 8C 1py 0.024625 0.263548 0.162697 -0.224500 -0.005431 -0.019264 8C 2pz 0.304088 3.560617 2.325917 -2.731730 -0.112724 -0.126782 8C 2px 0.221402 2.316222 1.499790 -1.801944 -0.162343 -0.045468 8C 2py -0.491522 -5.637826 -3.639382 4.513939 0.211692 0.264788 8C 3pz -0.002876 -0.225197 -0.175812 -0.259467 -0.004613 0.013080 8C 3px 0.024106 -0.133491 -0.110486 -0.189471 -0.028562 0.005119 8C 3py -0.081155 0.177141 0.094776 0.673668 0.026289 -0.004573 8C 1dz2 0.001018 0.087750 0.061230 -0.061851 0.003418 0.000016 8C 1dxz -0.010609 -0.116075 -0.081186 0.094641 -0.003887 0.008492 8C 1dyz 0.029336 0.315388 0.216880 -0.264050 -0.021457 -0.005204 8C 1dx2y2 0.026319 0.243832 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0.023337 0.010593 0.004382 0.018051 33O 1f-1 0.070614 -0.019742 -0.031936 0.003022 -0.054379 -0.001368 33O 1f+2 0.021394 -0.026329 -0.027160 -0.017483 -0.000296 0.006126 33O 1f-2 -0.042263 -0.004329 0.021539 0.052887 -0.045630 -0.009097 33O 1f+3 0.020489 0.018800 -0.012902 0.000754 0.043188 0.001826 33O 1f-3 0.038291 0.012164 -0.019030 -0.053479 0.033281 0.032859 34O 1s -0.000590 0.000563 0.000657 -0.000473 -0.000034 0.000245 34O 2s -0.002721 0.004895 0.002291 -0.001753 0.000428 0.000646 34O 3s 0.045816 -0.042082 0.035833 -0.050787 -0.021227 -0.006927 34O 4s -0.144931 0.298434 -0.189143 0.273229 0.105625 -0.001328 34O 5s -0.019511 0.247123 0.396042 -1.275659 -0.120987 -0.013498 34O 1pz -0.001446 0.027479 0.035394 -0.029192 -0.012907 -0.003506 34O 1px 0.009650 -0.067244 -0.017684 0.018844 -0.001894 -0.000802 34O 1py -0.012476 -0.008730 -0.031936 0.037878 0.012886 0.004139 34O 2pz 0.014436 -0.069063 -0.073682 0.064803 0.035309 0.010051 34O 2px -0.095983 0.221217 -0.074259 0.128365 0.057260 0.007574 34O 2py 0.051638 -0.015508 0.077985 -0.119230 -0.050250 -0.010739 34O 3pz -0.065981 -0.088324 -0.160208 0.297816 0.010098 0.002388 34O 3px -0.107343 -0.069270 -0.143691 -0.043410 -0.000679 0.053518 34O 3py -0.008075 0.213948 0.335099 -0.429558 -0.029720 -0.037179 34O 1dz2 0.012134 0.009927 -0.001153 0.004416 0.000098 -0.002174 34O 1dxz 0.000375 -0.000525 0.007480 -0.004209 0.005605 0.002694 34O 1dyz -0.002482 0.027160 -0.000032 -0.021065 0.001721 -0.003339 34O 1dx2y2 0.010005 0.015520 0.008302 -0.025331 0.010654 0.003580 34O 1dxy -0.003071 0.014889 -0.006520 0.007243 0.001306 -0.003732 34O 2dz2 0.032369 -0.002304 0.027165 -0.036460 -0.014380 -0.005571 34O 2dxz 0.010847 -0.022097 0.006595 -0.021344 0.009340 -0.005681 34O 2dyz -0.002892 0.028441 -0.015255 0.021422 0.005792 0.002376 34O 2dx2y2 -0.018857 0.031718 -0.051144 0.085117 0.024657 0.018142 34O 2dxy 0.020144 0.003928 0.006656 0.003182 -0.018277 0.005797 34O 1f0 0.012002 -0.002246 -0.002851 0.048729 0.039963 -0.012093 34O 1f+1 -0.002197 0.050126 0.032928 -0.017046 0.034456 -0.005661 34O 1f-1 -0.043141 -0.035000 -0.023842 0.029381 0.072232 -0.022683 34O 1f+2 0.001331 0.014627 0.010573 0.026025 0.021516 0.014216 34O 1f-2 0.001828 0.074000 0.029365 -0.046845 -0.020894 0.016440 34O 1f+3 0.002136 -0.024207 -0.002146 0.014345 -0.034279 0.009981 34O 1f-3 0.016182 -0.050846 -0.023461 0.019385 -0.014091 0.024563 35O 1s 0.000586 -0.000608 0.000404 0.000251 -0.000821 -0.000503 35O 2s 0.001065 -0.002795 0.000577 0.000545 -0.003368 -0.003126 35O 3s -0.061385 0.047183 0.076779 0.067055 0.044327 0.067736 35O 4s 0.093205 -0.146811 -0.365949 -0.342330 -0.099625 -0.232174 35O 5s 0.181547 -0.065640 0.332659 1.185504 -0.576907 -0.640195 35O 1pz -0.019529 0.011136 0.043930 0.036978 -0.004084 0.003540 35O 1px 0.044270 0.012022 -0.020841 -0.015363 0.009428 0.007440 35O 1py -0.004930 0.003261 0.028083 0.015599 -0.000886 0.003590 35O 2pz 0.041201 -0.041086 -0.106703 -0.095600 -0.010586 -0.035927 35O 2px 0.038764 -0.105915 -0.150859 -0.150094 -0.103459 -0.185676 35O 2py 0.083568 -0.034528 -0.156249 -0.121992 -0.046036 -0.086279 35O 3pz 0.115596 0.009771 -0.313549 -0.429350 0.086339 0.110408 35O 3px 0.268997 -0.065910 -0.161481 0.085106 -0.193437 -0.207693 35O 3py 0.120415 -0.108048 -0.221320 -0.227335 -0.011431 -0.010061 35O 1dz2 0.023645 -0.014579 -0.010207 -0.023994 -0.004833 -0.010048 35O 1dxz 0.000680 -0.001985 0.007986 0.014299 -0.005327 -0.004957 35O 1dyz 0.029562 0.004714 0.003689 -0.014333 -0.009005 -0.010622 35O 1dx2y2 -0.001804 -0.003133 -0.001751 0.006644 -0.006234 0.001592 35O 1dxy 0.000013 -0.003897 0.011817 0.014919 -0.001838 -0.003953 35O 2dz2 -0.011350 0.005243 0.053982 0.062740 0.013442 0.026716 35O 2dxz 0.011734 -0.016821 -0.009642 0.019683 -0.019731 -0.028186 35O 2dyz 0.040618 -0.003172 0.012034 0.027887 -0.021532 -0.025227 35O 2dx2y2 0.022503 -0.034668 -0.058045 -0.068580 -0.016880 -0.039877 35O 2dxy 0.062338 -0.027301 -0.062732 -0.050693 -0.034236 -0.054548 35O 1f0 -0.025596 -0.040425 0.005724 0.016120 0.053562 -0.007392 35O 1f+1 0.033841 -0.006102 -0.013295 -0.042627 -0.059440 -0.060398 35O 1f-1 0.006651 0.003489 0.008561 0.049247 0.030486 0.084632 35O 1f+2 -0.022074 -0.013735 0.005163 0.013394 0.033714 0.031602 35O 1f-2 0.083588 -0.022623 -0.040192 -0.036774 0.039934 -0.019011 35O 1f+3 -0.012792 -0.006034 0.014911 0.020457 0.022793 0.028010 35O 1f-3 -0.049854 0.001495 0.035422 0.012856 0.012573 -0.010016 594 595 596 597 598 599 5.15722 5.17381 5.18068 5.18202 5.18513 5.19902 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000005 -0.000822 -0.000023 0.000718 -0.000541 0.001597 0Cu 2s -0.000037 -0.001240 -0.000008 0.001019 -0.000588 0.002361 0Cu 3s 0.000011 -0.013395 -0.000343 0.011595 -0.008420 0.025926 0Cu 4s 0.000641 0.024281 -0.000119 -0.020471 0.013060 -0.047206 0Cu 5s -0.001491 -0.072163 0.002613 0.060474 0.004004 0.211093 0Cu 6s -0.046470 0.025569 -0.019696 -0.022722 -0.006056 -0.115408 0Cu 1pz -0.000758 -0.003494 0.001225 -0.009625 -0.000161 0.002946 0Cu 1px 0.000245 -0.001494 -0.000050 -0.002726 -0.002244 0.000845 0Cu 1py 0.000159 0.000077 0.000337 -0.000727 0.009883 0.003283 0Cu 2pz 0.003087 0.014347 -0.005060 0.040371 0.000945 -0.010320 0Cu 2px -0.001070 0.006370 0.000312 0.011190 0.009669 -0.003897 0Cu 2py -0.000854 -0.000554 -0.001187 0.003461 -0.041492 -0.011474 0Cu 3pz -0.006003 -0.029116 0.010422 -0.088760 -0.004245 0.006317 0Cu 3px 0.002527 -0.014763 -0.001588 -0.022686 -0.023134 0.011431 0Cu 3py 0.003229 0.003024 0.000855 -0.010823 0.091551 0.006944 0Cu 1dz2 0.001946 0.003846 0.017051 0.020207 0.000015 0.015532 0Cu 1dxz 0.001355 -0.008599 0.011884 -0.028757 -0.006818 -0.009989 0Cu 1dyz 0.001932 -0.002172 -0.004263 -0.001149 -0.011637 0.007310 0Cu 1dx2y2 -0.001214 -0.003077 0.010300 -0.009149 -0.013550 0.000485 0Cu 1dxy 0.000157 0.006969 -0.003062 -0.014496 0.039909 -0.027360 0Cu 2dz2 -0.004632 -0.008094 -0.040976 -0.044145 -0.001229 -0.038298 0Cu 2dxz -0.003347 0.018837 -0.027452 0.062290 0.015515 0.024655 0Cu 2dyz -0.005290 0.003727 0.010122 0.001891 0.023312 -0.018829 0Cu 2dx2y2 0.002598 0.005636 -0.024202 0.020327 0.029525 -0.000599 0Cu 2dxy -0.000994 -0.016535 0.006576 0.032479 -0.087918 0.064571 0Cu 3dz2 0.005699 0.010512 0.064036 0.066450 0.007572 0.067935 0Cu 3dxz 0.006396 -0.031612 0.040115 -0.090131 -0.023004 -0.037909 0Cu 3dyz 0.009239 -0.002726 -0.016310 -0.002260 -0.023392 0.040862 0Cu 3dx2y2 -0.002575 -0.001775 0.032404 -0.033559 -0.042631 -0.004874 0Cu 3dxy 0.003721 0.028311 -0.009982 -0.048113 0.132296 -0.097025 0Cu 4pz 0.015517 0.105241 -0.029710 0.349286 0.032547 0.065533 0Cu 4px -0.007055 0.053143 0.009941 0.085105 0.085398 -0.061681 0Cu 4py -0.019448 -0.023332 0.004220 0.058585 -0.366277 0.059620 0Cu 4dz2 0.003030 0.018874 -0.020837 0.061233 -0.001405 -0.039733 0Cu 4dxz -0.021363 -0.049218 -0.004609 -0.058877 0.019944 0.127492 0Cu 4dyz 0.020782 0.021197 0.103463 0.007242 -0.045497 -0.117193 0Cu 4dx2y2 0.019150 0.015179 -0.053914 -0.044921 -0.042943 -0.129303 0Cu 4dxy 0.027362 0.015179 -0.000703 0.006385 0.042308 0.024579 0Cu 1f0 0.000461 0.002469 -0.002651 -0.000052 0.005677 -0.006400 0Cu 1f+1 0.000242 -0.000963 0.003690 -0.002062 0.001708 -0.000676 0Cu 1f-1 0.000580 0.000011 0.000937 -0.009393 0.004219 -0.024394 0Cu 1f+2 0.001644 0.001378 0.001888 0.006657 0.006426 0.005061 0Cu 1f-2 0.001663 0.000667 -0.003611 -0.002509 0.008463 -0.008437 0Cu 1f+3 -0.000849 -0.002387 0.001191 -0.002791 -0.003276 -0.001829 0Cu 1f-3 0.001337 -0.000404 -0.000270 0.000702 0.001971 -0.000084 1Cu 1s -0.000041 -0.000789 -0.000010 0.000691 -0.000525 0.001637 1Cu 2s -0.000019 -0.001177 -0.000034 0.000970 -0.000565 0.002419 1Cu 3s -0.000596 -0.012830 -0.000179 0.011132 -0.008166 0.026570 1Cu 4s 0.000406 0.023131 0.000997 -0.019531 0.012587 -0.048357 1Cu 5s -0.000484 -0.068714 -0.004740 0.057359 0.005263 0.213652 1Cu 6s 0.047187 0.024892 0.020094 -0.020695 -0.006332 -0.116133 1Cu 1pz -0.000781 0.003515 0.000472 0.009694 0.000190 -0.002992 1Cu 1px 0.000231 0.001512 -0.000256 0.002724 0.002268 -0.000854 1Cu 1py 0.000181 -0.000102 0.000209 0.000753 -0.009914 -0.003343 1Cu 2pz 0.003186 -0.014441 -0.001914 -0.040646 -0.001089 0.010476 1Cu 2px -0.001017 -0.006452 0.001155 -0.011183 -0.009778 0.003936 1Cu 2py -0.000943 0.000661 -0.000620 -0.003539 0.041631 0.011682 1Cu 3pz -0.006230 0.029374 0.003586 0.089246 0.004740 -0.006359 1Cu 3px 0.002455 0.014991 -0.003294 0.022655 0.023445 -0.011523 1Cu 3py 0.003425 -0.003277 -0.000620 0.010771 -0.091945 -0.007036 1Cu 1dz2 -0.002034 0.003834 -0.018565 0.018913 0.000247 0.015740 1Cu 1dxz -0.001346 -0.008669 -0.009836 -0.029531 -0.006908 -0.010329 1Cu 1dyz -0.002036 -0.002035 0.004105 -0.000856 -0.011796 0.007573 1Cu 1dx2y2 0.001389 -0.003475 -0.009796 -0.009897 -0.013567 0.000750 1Cu 1dxy -0.000088 0.006752 0.004155 -0.014166 0.040012 -0.027703 1Cu 2dz2 0.004811 -0.008062 0.044227 -0.041029 -0.001779 -0.038847 1Cu 2dxz 0.003334 0.018945 0.023035 0.064116 0.015706 0.025435 1Cu 2dyz 0.005552 0.003351 -0.009772 0.001199 0.023687 -0.019567 1Cu 2dx2y2 -0.003048 0.006696 0.023098 0.022006 0.029562 -0.001191 1Cu 2dxy 0.000819 -0.016006 -0.009015 0.031738 -0.088136 0.065318 1Cu 3dz2 -0.006074 0.010629 -0.068654 0.061439 0.008516 0.068994 1Cu 3dxz -0.006507 -0.031305 -0.033664 -0.092828 -0.023256 -0.039137 1Cu 3dyz -0.009845 -0.001941 0.016164 -0.001080 -0.023983 0.042162 1Cu 3dx2y2 0.003538 -0.004001 -0.030566 -0.035400 -0.042783 -0.004161 1Cu 3dxy -0.003427 0.027293 0.013681 -0.046940 0.132392 -0.098069 1Cu 4pz 0.016180 -0.106392 -0.003016 -0.350096 -0.034241 -0.066472 1Cu 4px -0.006459 -0.053856 0.016304 -0.085044 -0.086402 0.062047 1Cu 4py -0.019945 0.024325 0.010954 -0.057608 0.367908 -0.060723 1Cu 4dz2 -0.002613 0.020636 0.015268 0.062137 -0.000833 -0.040115 1Cu 4dxz 0.021494 -0.047291 0.009598 -0.058256 0.020618 0.127567 1Cu 4dyz -0.019191 0.019806 -0.107117 -0.002387 -0.043726 -0.119074 1Cu 4dx2y2 -0.019878 0.013061 0.055871 -0.041388 -0.044905 -0.129789 1Cu 4dxy -0.027254 0.015099 -0.000922 0.006611 0.043439 0.022778 1Cu 1f0 0.000472 -0.002400 -0.002572 -0.000200 -0.005742 0.006644 1Cu 1f+1 0.000234 0.000992 0.003409 0.002358 -0.001578 0.000822 1Cu 1f-1 0.000558 -0.000038 0.000310 0.009403 -0.004276 0.024836 1Cu 1f+2 0.001603 -0.001591 0.002364 -0.006477 -0.006632 -0.005208 1Cu 1f-2 0.001711 -0.000900 -0.004037 0.002118 -0.008613 0.008751 1Cu 1f+3 -0.000883 0.002378 0.000972 0.003024 0.003521 0.001710 1Cu 1f-3 0.001312 0.000253 -0.000168 -0.000761 -0.002133 0.000388 2C 1s -0.000090 0.000663 0.000076 -0.000340 -0.000176 -0.000191 2C 2s -0.000177 0.000654 0.000199 -0.000137 -0.000132 0.000060 2C 3s 0.009948 0.038139 -0.013080 -0.035691 -0.002769 -0.022739 2C 4s -0.029072 -0.190011 0.037464 0.180231 0.029828 0.123418 2C 5s -0.048921 -0.039798 0.049294 -0.016588 0.068547 0.151586 2C 1pz 0.005252 0.007997 -0.006544 -0.006237 0.004897 0.004894 2C 1px -0.003235 0.005798 0.003164 0.003412 -0.010992 -0.022150 2C 1py -0.000983 0.000444 0.001117 -0.001592 -0.003358 -0.006459 2C 2pz -0.067893 -0.035057 0.063465 0.087538 -0.079242 -0.006146 2C 2px 0.108243 -0.035334 -0.088558 -0.064352 0.208816 0.228250 2C 2py 0.054344 -0.045222 -0.052078 0.045023 0.095994 0.093884 2C 3pz -0.006089 -0.012038 -0.000598 0.013526 0.019848 0.031609 2C 3px -0.021983 -0.014214 0.040838 -0.006034 0.000358 0.080793 2C 3py -0.016673 -0.027745 0.022752 0.005225 0.005990 0.046238 2C 1dz2 0.005188 -0.018735 -0.004033 0.002045 0.015362 0.014873 2C 1dxz -0.004921 -0.006524 0.003850 0.013901 -0.013237 -0.021202 2C 1dyz 0.000171 0.014161 -0.001262 -0.004408 0.000670 0.009276 2C 1dx2y2 -0.000130 -0.009598 0.000024 -0.000992 0.002301 -0.000662 2C 1dxy -0.004963 0.008702 0.004690 0.012215 -0.015982 -0.019157 2C 2dz2 -0.001715 -0.034645 0.007958 0.044229 -0.014792 -0.062289 2C 2dxz 0.006419 -0.061808 -0.010829 -0.007387 0.056188 0.138459 2C 2dyz 0.022821 0.018081 -0.018516 0.009297 0.035144 0.039109 2C 2dx2y2 0.037699 0.003119 -0.028056 -0.016081 0.056109 0.023901 2C 2dxy -0.100073 -0.003943 0.081590 -0.021088 -0.107718 0.053337 2C 1f0 0.018043 -0.041533 -0.004315 0.007263 0.025995 -0.020955 2C 1f+1 -0.020851 -0.016513 0.011962 0.011095 -0.018416 0.023717 2C 1f-1 -0.006247 -0.017536 -0.002170 0.013034 0.002610 -0.001202 2C 1f+2 -0.006908 -0.031755 0.001150 0.008808 -0.000307 0.001020 2C 1f-2 -0.002802 -0.024933 0.016097 0.013964 -0.006402 0.032133 2C 1f+3 0.009759 0.008832 0.005280 -0.007936 0.003070 0.015638 2C 1f-3 0.000051 0.010978 0.004100 -0.004820 -0.002874 -0.002806 3C 1s 0.000079 0.000908 -0.000459 -0.000050 0.000084 0.000152 3C 2s -0.000063 0.000806 -0.000371 0.000026 -0.000244 0.000123 3C 3s 0.014760 0.059661 -0.034563 -0.011861 0.031480 0.011016 3C 4s -0.081744 -0.311855 0.199143 0.051450 -0.157733 -0.063983 3C 5s 0.006586 -0.024449 -0.060408 0.043134 -0.033305 -0.112079 3C 1pz 0.005258 -0.000722 0.002352 -0.006323 0.002404 -0.004418 3C 1px -0.004003 0.005557 -0.007494 0.010291 0.005244 0.008900 3C 1py -0.001401 -0.009881 0.002457 0.005100 -0.002001 -0.001114 3C 2pz -0.119775 -0.056967 -0.018319 0.129772 -0.040388 0.038465 3C 2px 0.108326 -0.104852 0.162737 -0.198969 -0.093746 -0.124918 3C 2py 0.037489 0.093161 -0.102035 -0.026350 0.056885 0.018958 3C 3pz 0.012868 -0.019163 0.010056 0.006972 -0.005081 -0.020163 3C 3px -0.020585 -0.010872 -0.030235 0.005697 -0.016691 0.001080 3C 3py 0.003459 0.021776 -0.001282 -0.013207 0.018752 0.014587 3C 1dz2 0.005322 0.012773 0.004135 -0.014712 -0.007688 -0.001188 3C 1dxz -0.004068 0.006687 -0.001289 0.007638 0.007916 0.004699 3C 1dyz -0.004086 -0.009845 -0.012061 0.016171 0.009438 0.003371 3C 1dx2y2 -0.000097 0.021465 -0.006774 0.003537 0.009791 0.009130 3C 1dxy 0.007578 -0.001844 0.001911 -0.013665 -0.004808 -0.005231 3C 2dz2 0.060217 0.014004 0.036387 -0.067328 0.007346 -0.008755 3C 2dxz -0.097562 -0.001038 -0.060907 0.095138 -0.027688 0.023168 3C 2dyz -0.011062 -0.017072 -0.040010 0.012289 0.008098 -0.013918 3C 2dx2y2 -0.002354 0.072333 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1py 0.000991 0.019062 -0.001368 -0.003788 -0.001670 0.000482 4C 2pz 0.034369 -0.006874 -0.029792 0.242903 -0.060647 0.013994 4C 2px -0.047081 -0.178208 0.000954 -0.537681 0.288636 0.324675 4C 2py -0.000791 -0.136607 -0.006967 -0.051265 0.080986 0.127776 4C 3pz -0.042553 -0.054426 0.048975 0.012615 0.099398 0.269577 4C 3px 0.021363 0.021542 -0.060740 0.041173 -0.007941 -0.079169 4C 3py -0.013904 -0.032224 0.002709 0.025554 0.056505 0.131529 4C 1dz2 -0.001085 -0.022583 -0.004698 0.008744 0.001652 -0.008973 4C 1dxz -0.000987 -0.010809 0.008795 -0.000266 -0.003005 -0.001744 4C 1dyz 0.007856 0.021859 0.001166 -0.006549 -0.001678 -0.005759 4C 1dx2y2 0.010572 -0.019935 0.005478 0.004956 0.008165 0.004162 4C 1dxy -0.015409 -0.003174 -0.009079 -0.008215 -0.006756 -0.006113 4C 2dz2 0.013401 0.052659 0.004389 0.140585 -0.088253 -0.188065 4C 2dxz -0.047516 -0.097768 0.031349 -0.270702 0.132771 0.260622 4C 2dyz -0.013113 0.032266 0.001510 -0.036025 -0.026647 -0.023151 4C 2dx2y2 -0.020514 -0.050363 0.001162 -0.008846 -0.003482 0.034533 4C 2dxy 0.041029 -0.073740 -0.029858 -0.185811 0.175644 0.237182 4C 1f0 0.001386 0.039017 0.020322 0.004362 -0.024535 0.026632 4C 1f+1 -0.008916 0.003898 -0.010161 -0.016175 0.013203 -0.018460 4C 1f-1 -0.002515 0.008749 -0.012688 0.031367 -0.005785 -0.002781 4C 1f+2 0.008473 0.052531 -0.022882 0.004314 -0.007319 -0.038047 4C 1f-2 0.005886 0.009479 0.006735 -0.052634 0.020749 0.008606 4C 1f+3 0.011607 -0.010707 0.019032 0.013612 -0.011477 -0.036653 4C 1f-3 -0.000728 0.013577 0.011706 0.033755 -0.027462 -0.033552 5C 1s 0.000229 -0.000324 0.000340 -0.000032 -0.000048 0.000504 5C 2s 0.000630 -0.000328 0.000246 -0.000115 0.000219 0.001081 5C 3s -0.011216 -0.042886 0.047838 -0.004718 -0.035109 -0.036355 5C 4s 0.026479 0.217960 -0.231784 0.034953 0.163737 0.154381 5C 5s -0.002912 0.055046 0.011873 -0.013093 -0.057078 -0.095688 5C 1pz -0.000659 0.020290 -0.006517 -0.003874 -0.005782 0.006359 5C 1px 0.004643 0.005346 -0.000686 -0.003473 0.017346 -0.009377 5C 1py -0.002394 0.003564 0.007036 -0.001950 -0.001639 0.001753 5C 2pz -0.040572 -0.058985 0.028198 0.135037 0.142701 0.025580 5C 2px 0.010163 -0.233017 0.116242 -0.295797 -0.561289 -0.101787 5C 2py 0.064307 0.058423 -0.069641 -0.095051 -0.039132 -0.032658 5C 3pz -0.026934 -0.039789 -0.015107 0.010711 -0.070790 -0.090499 5C 3px 0.040283 -0.014247 0.030346 0.037763 0.000974 -0.038598 5C 3py 0.021158 0.049596 0.016611 -0.021464 0.109849 0.135009 5C 1dz2 0.011906 0.022179 -0.000984 -0.014475 -0.002762 0.007733 5C 1dxz -0.012725 0.012799 0.010666 0.001288 -0.007582 -0.005932 5C 1dyz -0.002140 -0.023495 0.002058 0.005924 -0.004349 -0.004864 5C 1dx2y2 -0.002141 0.016301 -0.003072 -0.005008 -0.003157 0.005044 5C 1dxy -0.006281 0.004897 0.010306 0.001727 0.001932 -0.004419 5C 2dz2 -0.040202 0.057197 -0.015014 0.080548 0.068820 0.025862 5C 2dxz 0.061317 -0.023300 0.037155 -0.140876 -0.105250 -0.023417 5C 2dyz -0.004016 -0.097870 0.070001 -0.077224 -0.141275 -0.061175 5C 2dx2y2 -0.007778 -0.070150 0.052210 -0.108593 -0.178865 -0.056666 5C 2dxy 0.005760 0.046684 -0.001823 0.141359 0.235498 0.092740 5C 1f0 -0.002637 0.004532 0.016554 -0.022919 -0.012990 -0.015371 5C 1f+1 0.005568 0.003333 -0.018607 0.023603 0.020240 0.012225 5C 1f-1 0.004306 0.051860 -0.010470 -0.026551 -0.032906 0.018787 5C 1f+2 0.006501 -0.013372 -0.019480 0.007381 -0.009869 0.014631 5C 1f-2 -0.003697 0.044350 -0.003387 0.018302 0.056886 0.010652 5C 1f+3 -0.004097 -0.000376 0.031018 -0.008435 -0.008387 0.003892 5C 1f-3 0.000261 -0.007937 -0.001602 -0.008780 -0.021329 0.003583 6C 1s -0.000242 -0.000336 -0.000327 -0.000064 -0.000073 0.000502 6C 2s -0.000644 -0.000347 -0.000241 -0.000129 0.000195 0.001062 6C 3s 0.009381 -0.043743 -0.044540 -0.010245 -0.037228 -0.035027 6C 4s -0.017202 0.221825 0.214599 0.061059 0.174017 0.148822 6C 5s 0.003575 0.055370 -0.016908 -0.012433 -0.058131 -0.095263 6C 1pz -0.000399 -0.020477 -0.006436 0.003451 0.005555 -0.005837 6C 1px 0.004733 -0.005070 -0.000876 0.003281 -0.017568 0.009702 6C 1py -0.002178 -0.003202 0.006893 0.002544 0.002206 -0.001943 6C 2pz -0.041210 0.061793 0.035687 -0.132249 -0.137855 -0.027111 6C 2px 0.009268 0.230680 0.094176 0.308904 0.561588 0.095656 6C 2py 0.064123 -0.061603 -0.073970 0.088692 0.033084 0.035371 6C 3pz -0.027486 0.040554 -0.014366 -0.009711 0.070675 0.089597 6C 3px 0.039884 0.016897 0.033177 -0.032622 -0.000816 0.039405 6C 3py 0.023383 -0.052028 0.014331 0.018396 -0.110777 -0.133813 6C 1dz2 -0.012158 0.021965 0.001864 -0.014294 -0.003177 0.007333 6C 1dxz 0.012570 0.012740 -0.010777 0.000423 -0.007518 -0.005857 6C 1dyz 0.002056 -0.023514 -0.002078 0.005441 -0.004479 -0.004495 6C 1dx2y2 0.002213 0.016284 0.003223 -0.004614 -0.003245 0.004683 6C 1dxy 0.006214 0.004842 -0.010446 0.001059 0.001870 -0.004652 6C 2dz2 0.038619 0.056918 0.009444 0.080558 0.067174 0.024813 6C 2dxz -0.062171 -0.023247 -0.027265 -0.144098 -0.104265 -0.023972 6C 2dyz 0.003381 -0.098438 -0.062002 -0.084178 -0.143168 -0.058408 6C 2dx2y2 0.008493 -0.070426 -0.044498 -0.113741 -0.180135 -0.054634 6C 2dxy -0.005853 0.044172 -0.006937 0.141785 0.233147 0.092177 6C 1f0 -0.002528 -0.004851 0.014874 0.024130 0.012260 0.015627 6C 1f+1 0.005897 -0.003158 -0.017234 -0.025123 -0.020030 -0.012045 6C 1f-1 0.004646 -0.052140 -0.011439 0.025511 0.032958 -0.017917 6C 1f+2 0.006251 0.013112 -0.018672 -0.008815 0.009539 -0.014403 6C 1f-2 -0.003849 -0.043944 -0.001369 -0.019285 -0.057400 -0.009784 6C 1f+3 -0.003567 0.001259 0.029995 0.010838 0.008820 -0.003858 6C 1f-3 -0.000230 0.007867 -0.001730 0.008315 0.020979 -0.003910 7C 1s 0.000232 -0.000360 -0.000239 0.000174 -0.000302 0.000828 7C 2s 0.000467 -0.000660 -0.000383 0.000097 -0.000690 0.001507 7C 3s 0.014423 -0.000632 -0.027686 0.026625 -0.002116 -0.019806 7C 4s -0.081729 0.008246 0.147442 -0.132744 0.028805 0.076397 7C 5s -0.031247 0.008716 0.048968 -0.005759 0.030641 0.116301 7C 1pz -0.004736 0.006920 0.005445 0.007014 0.001580 0.013078 7C 1px 0.003610 0.002521 -0.000935 -0.014556 0.000456 -0.017716 7C 1py 0.001341 -0.019182 -0.001716 0.003685 0.000936 -0.001253 7C 2pz 0.038706 0.006103 -0.012937 -0.252371 0.063985 0.009488 7C 2px -0.045613 0.171879 -0.044385 0.535655 -0.288543 -0.318169 7C 2py 0.000431 0.134904 -0.012728 0.048274 -0.077182 -0.113784 7C 3pz -0.039012 0.053026 0.046955 -0.009041 -0.102318 -0.269632 7C 3px 0.022430 -0.022318 -0.057219 -0.045415 0.009098 0.076954 7C 3py -0.011412 0.030478 0.002980 -0.025652 -0.057608 -0.131960 7C 1dz2 0.001117 -0.022646 0.004502 0.009037 0.001988 -0.008913 7C 1dxz 0.000665 -0.010991 -0.008276 -0.000812 -0.002445 -0.001566 7C 1dyz -0.007395 0.021568 -0.001217 -0.007142 -0.001756 -0.005936 7C 1dx2y2 -0.010564 -0.019871 -0.005099 0.004770 0.008249 0.004089 7C 1dxy 0.015342 -0.002660 0.009872 -0.007701 -0.006573 -0.006260 7C 2dz2 -0.011785 0.050002 -0.017030 0.138099 -0.089184 -0.179286 7C 2dxz 0.048693 -0.097283 -0.010620 -0.274511 0.132174 0.264722 7C 2dyz 0.014179 0.033382 0.002366 -0.037733 -0.024204 -0.015096 7C 2dx2y2 0.021862 -0.048347 -0.000118 -0.007559 -0.007229 0.027171 7C 2dxy -0.040008 -0.072304 0.046228 -0.182601 0.173952 0.234869 7C 1f0 0.002349 -0.039248 0.020842 -0.003364 0.023343 -0.026250 7C 1f+1 -0.008262 -0.004039 -0.010977 0.015154 -0.013539 0.018267 7C 1f-1 -0.001982 -0.008518 -0.010024 -0.032712 0.006052 0.004264 7C 1f+2 0.008247 -0.052744 -0.022050 -0.006222 0.006987 0.038164 7C 1f-2 0.006008 -0.009710 0.003057 0.052776 -0.020666 -0.007528 7C 1f+3 0.011461 0.011622 0.019909 -0.012221 0.011419 0.036496 7C 1f-3 -0.000482 -0.012703 0.015173 -0.033021 0.027564 0.033370 8C 1s -0.000085 0.000923 0.000444 -0.000024 0.000103 0.000109 8C 2s 0.000045 0.000823 0.000359 0.000026 -0.000235 0.000064 8C 3s -0.013951 0.060353 0.033373 -0.007724 0.033311 0.010204 8C 4s 0.078841 -0.316486 -0.192527 0.029999 -0.168147 -0.056689 8C 5s -0.003316 -0.026779 0.057134 0.042710 -0.031585 -0.112321 8C 1pz 0.005017 0.000708 0.001848 0.006113 -0.002533 0.004269 8C 1px -0.004141 -0.005712 -0.006708 -0.010994 -0.005262 -0.008951 8C 1py -0.001440 0.009874 0.002406 -0.004717 0.002180 0.001093 8C 2pz -0.115093 0.057860 -0.008616 -0.124376 0.043655 -0.039784 8C 2px 0.110714 0.108693 0.147529 0.213538 0.094998 0.123938 8C 2py 0.038814 -0.095292 -0.097367 0.018069 -0.063823 -0.014989 8C 3pz 0.011805 0.019648 0.009988 -0.005679 0.004838 0.019881 8C 3px -0.021110 0.010442 -0.030099 -0.007831 0.016778 -0.001649 8C 3py 0.003298 -0.022536 -0.001671 0.011286 -0.018790 -0.014880 8C 1dz2 -0.005230 0.012686 -0.003147 -0.014582 -0.007536 -0.001450 8C 1dxz 0.004028 0.006844 0.000858 0.007745 0.007813 0.004781 8C 1dyz 0.004125 -0.009554 0.010774 0.016906 0.010014 0.003312 8C 1dx2y2 0.000318 0.021707 0.006339 0.004375 0.009967 0.008682 8C 1dxy -0.007601 -0.001660 -0.001080 -0.013746 -0.004471 -0.005359 8C 2dz2 -0.059396 0.012539 -0.031500 -0.068230 0.008114 -0.009044 8C 2dxz 0.097627 0.001432 0.054108 0.099061 -0.028278 0.024311 8C 2dyz 0.011499 -0.016018 0.038198 0.016457 0.010735 -0.013402 8C 2dx2y2 0.002901 0.073326 0.026327 -0.017834 0.003754 -0.000466 8C 2dxy 0.017656 0.040615 0.051221 0.070920 0.038739 0.051971 8C 1f0 -0.005992 -0.019040 -0.001148 -0.001442 -0.008515 -0.004932 8C 1f+1 0.013482 -0.010104 0.003364 0.016523 0.009118 -0.000881 8C 1f-1 -0.000783 0.051499 -0.008210 -0.020865 -0.004282 0.014158 8C 1f+2 0.001062 -0.027263 -0.016745 -0.001484 -0.009581 0.003262 8C 1f-2 -0.004870 0.015372 -0.000838 -0.008476 -0.003591 -0.003108 8C 1f+3 -0.024665 0.016603 0.001286 -0.022580 -0.003582 0.003579 8C 1f-3 -0.011993 -0.017521 -0.008282 -0.007006 -0.005988 0.001614 9C 1s 0.000095 0.000636 -0.000065 -0.000364 -0.000137 -0.000059 9C 2s 0.000155 0.000625 -0.000202 -0.000135 -0.000087 0.000205 9C 3s -0.007523 0.037483 0.015501 -0.037644 -0.002068 -0.018100 9C 4s 0.018230 -0.185986 -0.049678 0.191637 0.024013 0.089885 9C 5s 0.050372 -0.040904 -0.048373 -0.030013 0.074680 0.159764 9C 1pz 0.005270 -0.008135 -0.007322 0.005805 -0.005202 -0.004876 9C 1px -0.002859 -0.005959 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0.076039 -0.005754 0.111830 0.134196 -0.027461 0.034071 34O 1f-3 0.039843 -0.096639 0.013004 0.084096 0.015446 0.006294 35O 1s 0.000187 0.000395 -0.000003 0.001354 -0.000637 -0.001322 35O 2s 0.000523 0.001810 -0.000156 0.005679 -0.002785 -0.005574 35O 3s -0.004721 -0.029553 0.007883 -0.087138 0.046619 0.087249 35O 4s 0.007449 0.120509 -0.043880 0.321814 -0.188632 -0.368553 35O 5s 0.004214 0.144943 -0.054346 0.337039 -0.253632 -0.135540 35O 1pz -0.000646 0.004559 0.001573 0.008783 -0.008979 -0.007254 35O 1px -0.000851 -0.007189 0.003571 -0.030312 0.015449 0.003666 35O 1py 0.007181 -0.004515 -0.000147 0.000541 0.003994 -0.002579 35O 2pz 0.004403 -0.005165 -0.003590 -0.024007 0.021808 0.018316 35O 2px 0.006212 0.078800 -0.034938 0.227878 -0.138217 -0.154679 35O 2py -0.027057 0.030022 -0.015107 0.061660 -0.043684 -0.050845 35O 3pz 0.017918 -0.034263 -0.021813 -0.106096 0.061383 0.023612 35O 3px 0.001097 0.066743 -0.056821 0.109275 -0.079984 -0.152668 35O 3py 0.001695 -0.009165 -0.018659 0.003116 0.026147 -0.022901 35O 1dz2 0.008244 -0.004137 -0.027404 -0.000699 -0.028085 0.022133 35O 1dxz 0.005311 -0.009778 -0.013010 -0.010762 -0.010639 -0.011164 35O 1dyz -0.001035 -0.003231 0.010182 0.009752 0.009236 0.013808 35O 1dx2y2 0.005541 -0.013132 -0.020053 -0.012227 -0.012907 0.006860 35O 1dxy 0.001508 0.007792 0.000619 -0.013445 0.001727 0.006190 35O 2dz2 -0.002351 -0.006604 0.006717 -0.028166 0.014352 0.027395 35O 2dxz 0.003990 0.003175 0.004533 -0.020230 0.006480 -0.006984 35O 2dyz 0.003479 0.001705 0.004003 -0.000838 0.001865 0.000666 35O 2dx2y2 0.008404 0.020679 -0.008733 0.038913 -0.034272 -0.031430 35O 2dxy -0.010693 0.008342 -0.007571 0.032510 -0.011257 -0.031422 35O 1f0 -0.270550 0.341828 0.255817 0.032555 0.271686 0.003918 35O 1f+1 0.086638 -0.056012 -0.138704 -0.103832 -0.087748 0.204479 35O 1f-1 -0.005636 0.069415 -0.011037 0.098393 -0.107155 -0.338984 35O 1f+2 -0.123923 0.174145 0.081906 0.035710 0.076341 -0.092454 35O 1f-2 -0.196539 0.167086 0.214564 0.059869 0.232468 0.011746 35O 1f+3 -0.008489 0.079432 0.037351 0.039011 -0.020664 -0.128691 35O 1f-3 -0.067352 -0.007488 0.098247 0.048767 0.110522 -0.001280 600 601 602 603 604 605 5.20144 5.20680 5.20824 5.21974 5.22624 5.22856 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000835 0.000284 0.001676 -0.004578 0.002209 0.003355 0Cu 2s -0.001052 0.000395 0.002505 -0.007138 0.003537 0.005069 0Cu 3s -0.013242 0.004567 0.027285 -0.075010 0.036340 0.054731 0Cu 4s 0.022445 -0.008077 -0.049293 0.138314 -0.068124 -0.098076 0Cu 5s -0.081770 0.010405 0.108612 -0.345126 0.180361 0.235315 0Cu 6s 0.063843 -0.026964 -0.063393 0.157662 -0.093275 -0.024716 0Cu 1pz 0.002123 0.005445 -0.004829 -0.005377 -0.007787 -0.002657 0Cu 1px 0.001136 0.001021 -0.001556 -0.003659 -0.001937 0.004037 0Cu 1py -0.003694 0.003586 0.004849 -0.002864 0.003497 -0.009829 0Cu 2pz -0.006694 -0.023684 0.021634 0.020251 0.029962 0.011047 0Cu 2px -0.003417 -0.004309 0.006623 0.016774 0.005994 -0.017878 0Cu 2py 0.013808 -0.016773 -0.021278 0.010459 -0.013425 0.038405 0Cu 3pz -0.002938 0.057528 -0.057576 -0.025400 -0.043878 -0.023595 0Cu 3px -0.003362 0.009643 -0.014469 -0.048700 0.004285 0.047205 0Cu 3py -0.016763 0.049508 0.053155 -0.010298 0.019232 -0.061284 0Cu 1dz2 0.010602 -0.008601 0.006083 0.004256 -0.014209 -0.014062 0Cu 1dxz -0.025856 0.011416 -0.015615 0.019477 0.010900 -0.009836 0Cu 1dyz -0.008959 -0.001940 -0.005674 -0.000412 0.002728 -0.014085 0Cu 1dx2y2 -0.005703 -0.001916 -0.002814 -0.016795 0.013315 0.013358 0Cu 1dxy 0.012503 0.020001 0.017528 -0.002628 -0.000299 0.027715 0Cu 2dz2 -0.026323 0.017805 -0.016027 -0.002935 0.033974 0.031979 0Cu 2dxz 0.060946 -0.024886 0.034116 -0.044010 -0.031040 0.019443 0Cu 2dyz 0.020901 0.002561 0.008244 0.006839 -0.006146 0.035794 0Cu 2dx2y2 0.015362 0.004151 0.006220 0.034131 -0.029547 -0.026744 0Cu 2dxy -0.030914 -0.045931 -0.039828 0.002721 0.004946 -0.064570 0Cu 3dz2 0.046237 -0.017175 0.023040 -0.022231 -0.058533 -0.047263 0Cu 3dxz -0.096363 0.026365 -0.037152 0.067063 0.078268 -0.016983 0Cu 3dyz -0.025607 0.001685 -0.001835 -0.020761 0.012980 -0.064617 0Cu 3dx2y2 -0.027132 -0.004828 -0.006266 -0.028669 0.042062 0.024842 0Cu 3dxy 0.051772 0.060285 0.048301 0.021141 -0.029345 0.110857 0Cu 4pz 0.103630 -0.205977 0.228811 -0.041058 0.000629 0.074773 0Cu 4px 0.067337 -0.029043 0.040910 0.223864 -0.121683 -0.198404 0Cu 4py -0.006273 -0.217794 -0.192997 -0.071774 0.016139 0.075820 0Cu 4dz2 -0.090172 -0.033401 0.083914 -0.014905 0.063072 -0.026845 0Cu 4dxz 0.037387 0.065199 -0.013816 -0.129013 0.016349 -0.021249 0Cu 4dyz -0.091614 -0.033252 0.101104 -0.001860 0.050036 -0.023448 0Cu 4dx2y2 0.078177 -0.031545 -0.094272 0.160327 -0.114027 -0.001958 0Cu 4dxy -0.095678 0.021254 0.072024 -0.021506 0.055108 -0.022137 0Cu 1f0 0.012270 0.011149 0.002667 0.001177 -0.006074 0.010652 0Cu 1f+1 0.001745 0.014129 -0.016744 0.004131 0.004425 -0.004186 0Cu 1f-1 -0.006358 0.019845 -0.003891 0.018410 0.007832 0.006585 0Cu 1f+2 0.021351 -0.016117 0.017329 0.000540 -0.021852 -0.005577 0Cu 1f-2 0.011174 0.013772 0.014781 0.012654 -0.011333 0.002273 0Cu 1f+3 -0.009725 -0.007928 -0.021775 -0.000264 0.011934 -0.008938 0Cu 1f-3 0.000876 0.018110 0.010757 0.008322 -0.001621 -0.004868 1Cu 1s -0.000814 -0.000322 -0.001698 0.004601 -0.002200 -0.003389 1Cu 2s -0.001022 -0.000453 -0.002532 0.007200 -0.003529 -0.005134 1Cu 3s -0.012906 -0.005192 -0.027637 0.075437 -0.036208 -0.055307 1Cu 4s 0.021846 0.009219 0.049871 -0.139322 0.067921 0.099250 1Cu 5s -0.080471 -0.015030 -0.109209 0.350345 -0.178998 -0.241138 1Cu 6s 0.062471 0.029562 0.064335 -0.158318 0.092112 0.027017 1Cu 1pz -0.002317 0.005410 -0.004842 -0.005362 -0.007801 -0.002737 1Cu 1px -0.001154 0.000994 -0.001517 -0.003682 -0.001912 0.004066 1Cu 1py 0.003570 0.003752 0.004751 -0.002899 0.003459 -0.009826 1Cu 2pz 0.007506 -0.023568 0.021684 0.020203 0.030035 0.011390 1Cu 2px 0.003492 -0.004234 0.006451 0.016880 0.005897 -0.018024 1Cu 2py -0.013251 -0.017394 -0.020883 0.010618 -0.013278 0.038399 1Cu 3pz 0.001222 0.057527 -0.057631 -0.025416 -0.044170 -0.024389 1Cu 3px 0.003219 0.009790 -0.014022 -0.049006 0.004431 0.047705 1Cu 3py 0.015292 0.050256 0.052389 -0.010728 0.018986 -0.061316 1Cu 1dz2 0.010434 0.008776 -0.006064 -0.004573 0.014049 0.013931 1Cu 1dxz -0.025792 -0.011845 0.015427 -0.019624 -0.010676 0.009961 1Cu 1dyz -0.009061 0.001721 0.005551 0.000426 -0.002505 0.014303 1Cu 1dx2y2 -0.005653 0.001783 0.002913 0.016900 -0.013225 -0.013143 1Cu 1dxy 0.013011 -0.019447 -0.016933 0.002663 0.000197 -0.027462 1Cu 2dz2 -0.026001 -0.018225 0.015938 0.003537 -0.033548 -0.031572 1Cu 2dxz 0.060830 0.025904 -0.033697 0.044179 0.030503 -0.019668 1Cu 2dyz 0.021118 -0.002041 -0.008059 -0.007143 0.005750 -0.036133 1Cu 2dx2y2 0.015254 -0.003840 -0.006453 -0.034263 0.029329 0.026175 1Cu 2dxy -0.032066 0.044555 0.038483 -0.002893 -0.004704 0.063979 1Cu 3dz2 0.046023 0.017794 -0.022757 0.022121 0.057596 0.046190 1Cu 3dxz -0.096428 -0.028021 0.036422 -0.066727 -0.077291 0.016874 1Cu 3dyz -0.025894 -0.002410 0.001842 0.022590 -0.013037 0.064330 1Cu 3dx2y2 -0.026988 0.004472 0.006662 0.028319 -0.041774 -0.023656 1Cu 3dxy 0.053246 -0.057885 -0.046351 -0.020430 0.028958 -0.109899 1Cu 4pz -0.098653 -0.207043 0.227845 -0.040522 0.002721 0.077569 1Cu 4px -0.066959 -0.031225 0.039087 0.225227 -0.121516 -0.201065 1Cu 4py 0.011673 -0.216587 -0.190192 -0.068814 0.017033 0.076532 1Cu 4dz2 -0.089647 0.032036 -0.082796 0.015611 -0.061830 0.026597 1Cu 4dxz 0.038900 -0.065974 0.012166 0.129069 -0.015425 0.019337 1Cu 4dyz -0.089123 0.033094 -0.097646 -0.003862 -0.046083 0.024730 1Cu 4dx2y2 0.077298 0.034343 0.094707 -0.163587 0.113386 0.005726 1Cu 4dxy -0.093248 -0.023033 -0.071566 0.018707 -0.051324 0.022462 1Cu 1f0 -0.012493 0.010671 0.002570 0.001377 -0.005994 0.010575 1Cu 1f+1 -0.001964 0.014035 -0.016845 0.004091 0.004491 -0.004052 1Cu 1f-1 0.006161 0.019783 -0.003877 0.018225 0.007808 0.006496 1Cu 1f+2 -0.021138 -0.016595 0.016999 0.000436 -0.021658 -0.005575 1Cu 1f-2 -0.011325 0.013355 0.014735 0.012386 -0.011096 0.002207 1Cu 1f+3 0.009998 -0.007568 -0.021816 -0.000536 0.011848 -0.008851 1Cu 1f-3 -0.001315 0.018018 0.010861 0.008298 -0.001599 -0.004796 2C 1s -0.000066 -0.002558 0.001391 -0.002407 -0.002494 -0.001832 2C 2s -0.000145 -0.001009 0.001213 -0.003912 -0.003743 -0.003260 2C 3s 0.013595 -0.273770 0.096272 0.084173 0.012934 0.074345 2C 4s -0.049618 1.535148 -0.534150 -0.118939 0.196218 -0.140871 2C 5s 0.051058 -0.322593 -0.101989 -0.360604 -0.337300 -0.415058 2C 1pz 0.006514 -0.026981 0.016643 0.039660 0.017988 0.022060 2C 1px -0.008195 -0.001907 0.011361 -0.005282 0.010815 0.014164 2C 1py -0.000519 -0.021380 0.001831 0.013026 0.008088 0.018813 2C 2pz -0.072325 0.851663 -0.222787 -0.102927 0.092333 -0.031755 2C 2px 0.095633 0.135980 -0.120624 0.072160 -0.076351 -0.123742 2C 2py 0.029293 0.566752 -0.168257 0.136051 0.181564 0.006859 2C 3pz 0.005333 0.019796 -0.038348 -0.121784 -0.078140 -0.124450 2C 3px -0.002698 0.012649 -0.012206 0.016831 -0.018916 -0.063119 2C 3py 0.000195 -0.029929 -0.040787 -0.069162 -0.078098 -0.060428 2C 1dz2 0.007087 0.031953 -0.035230 0.026677 0.018365 0.015011 2C 1dxz -0.006728 0.015788 -0.012160 -0.003689 0.015771 0.017799 2C 1dyz 0.000073 0.057694 0.008081 0.021050 0.015569 0.004458 2C 1dx2y2 0.000753 -0.017806 -0.010027 -0.003062 -0.005743 0.002976 2C 1dxy -0.007427 0.013902 0.008039 -0.009053 0.005132 0.008508 2C 2dz2 -0.025874 0.190476 -0.104158 -0.021179 0.069342 0.060024 2C 2dxz 0.046799 0.070486 -0.108934 0.132681 0.036195 -0.000577 2C 2dyz -0.003454 0.281197 -0.032115 -0.056877 -0.017451 -0.080614 2C 2dx2y2 0.022788 -0.091995 -0.007823 -0.024195 -0.060507 -0.034802 2C 2dxy -0.026366 0.054123 0.018919 -0.018856 -0.037427 -0.046341 2C 1f0 -0.000918 0.006854 -0.067918 -0.018741 0.013852 0.020650 2C 1f+1 0.000713 0.011542 -0.024250 -0.009550 -0.016965 -0.021240 2C 1f-1 -0.005661 0.078707 -0.036704 -0.005516 0.017861 0.002060 2C 1f+2 0.006060 -0.045418 -0.042127 0.025224 0.017811 0.030429 2C 1f-2 0.007472 0.033513 -0.036590 0.015826 -0.000203 -0.014469 2C 1f+3 0.007025 -0.000943 0.010219 0.024594 0.004916 0.006807 2C 1f-3 -0.006815 0.019222 0.021137 -0.037726 -0.021997 -0.030813 3C 1s -0.000333 0.001782 0.002378 0.000851 -0.003090 0.002331 3C 2s -0.000540 0.001908 0.000736 0.000855 -0.004904 0.003943 3C 3s 0.005805 0.087780 0.275708 0.040330 0.078177 -0.070488 3C 4s 0.007398 -0.536505 -1.526503 -0.269031 -0.023414 0.078902 3C 5s -0.131653 0.007183 0.320718 -0.106875 -0.467354 0.515497 3C 1pz 0.007523 -0.002826 0.020544 0.007504 0.014594 -0.015499 3C 1px -0.020825 0.001728 0.012967 -0.005942 0.018318 0.002092 3C 1py -0.007709 -0.014615 -0.026938 -0.002049 -0.036715 0.033510 3C 2pz -0.042836 -0.152999 -0.506046 -0.155145 0.155031 -0.062822 3C 2px 0.215227 -0.091314 -0.315648 -0.013044 0.015919 -0.144345 3C 2py 0.043127 0.241687 0.831185 0.122931 0.012551 -0.094249 3C 3pz -0.052121 -0.022191 0.031172 0.001704 -0.067978 0.102407 3C 3px 0.054493 0.000529 0.006187 0.015088 -0.072690 0.014571 3C 3py 0.049844 0.013504 0.025129 0.052483 0.132791 -0.147294 3C 1dz2 0.009782 0.025968 0.006618 0.003441 -0.017156 -0.000134 3C 1dxz -0.014525 0.001469 -0.019623 -0.008671 0.010108 0.000281 3C 1dyz -0.010000 -0.011421 0.051049 0.006704 -0.016912 0.016284 3C 1dx2y2 -0.017846 0.029952 0.029018 0.004753 -0.022464 0.022293 3C 1dxy 0.018656 0.010072 0.030109 0.011058 -0.021598 -0.000977 3C 2dz2 -0.016575 0.064226 0.052290 -0.009726 0.023765 -0.021783 3C 2dxz 0.041069 -0.031930 -0.100035 -0.017262 0.020745 -0.032945 3C 2dyz 0.068761 -0.010073 0.254709 0.043217 0.066252 -0.091706 3C 2dx2y2 0.053835 0.137409 0.164457 0.067305 -0.120599 0.024162 3C 2dxy -0.134675 0.040683 0.162372 -0.019913 0.039394 0.059113 3C 1f0 -0.003709 0.030074 0.037743 0.013020 -0.024763 0.012501 3C 1f+1 -0.004722 0.030409 -0.020611 -0.002401 -0.042035 0.028154 3C 1f-1 0.016974 -0.079354 0.013235 0.005865 0.005281 -0.009227 3C 1f+2 0.022871 0.032269 0.056721 0.023039 -0.008401 -0.012627 3C 1f-2 -0.015975 -0.024174 0.050543 -0.005642 0.029264 -0.006015 3C 1f+3 0.020504 -0.032799 -0.048307 0.006083 -0.024583 0.006028 3C 1f-3 0.029362 0.020752 0.007033 0.013324 0.004085 -0.028053 4C 1s -0.000408 0.001270 -0.000208 -0.000717 -0.000633 -0.000574 4C 2s -0.000683 -0.000967 0.000457 -0.001313 -0.001510 -0.000926 4C 3s -0.019721 0.359207 -0.090954 -0.156650 -0.053142 -0.127025 4C 4s 0.115816 -1.663130 0.406848 0.771711 0.317545 0.625056 4C 5s 0.109380 -0.001375 0.070995 0.313378 0.235547 0.267854 4C 1pz -0.003417 -0.060661 0.003674 -0.042147 -0.023980 -0.020722 4C 1px 0.010476 -0.014307 -0.003973 0.009828 -0.017340 -0.022296 4C 1py 0.002011 -0.032091 0.028121 -0.013492 -0.034253 -0.017468 4C 2pz 0.002087 0.793606 -0.192481 0.274283 0.251468 0.083151 4C 2px -0.027080 0.149228 -0.113845 -0.050561 0.209934 0.231248 4C 2py -0.005916 0.483062 -0.238980 0.139604 0.258943 0.154217 4C 3pz 0.098039 0.020792 -0.116877 -0.126154 -0.203655 -0.286355 4C 3px -0.011961 0.018863 -0.043629 -0.089048 -0.040720 0.044896 4C 3py 0.055342 0.021925 -0.082585 -0.128553 -0.070138 -0.199561 4C 1dz2 0.004382 -0.009077 -0.022757 -0.003873 0.017345 -0.012471 4C 1dxz -0.010446 0.005726 -0.009842 -0.021252 0.012214 0.005689 4C 1dyz -0.004421 -0.009031 0.021322 0.007261 -0.009121 0.010516 4C 1dx2y2 -0.000291 -0.023003 -0.015707 0.021108 0.023807 0.006196 4C 1dxy 0.005900 -0.010730 0.004266 -0.000459 0.014975 0.018620 4C 2dz2 -0.030316 -0.240183 0.045058 -0.129787 -0.130490 -0.006246 4C 2dxz 0.045683 -0.088370 -0.063019 -0.020618 -0.099192 -0.069448 4C 2dyz 0.019299 -0.388696 0.160571 -0.008376 -0.053907 -0.016947 4C 2dx2y2 0.026694 0.029323 -0.083010 0.155972 0.111985 0.149352 4C 2dxy 0.031541 -0.129828 -0.045898 0.144027 0.032872 0.041297 4C 1f0 -0.004757 0.046080 0.058751 -0.012695 -0.018837 -0.045078 4C 1f+1 -0.009189 0.055291 0.004712 -0.067219 -0.027215 -0.051033 4C 1f-1 0.005329 0.096048 -0.018691 0.030031 0.025555 0.007764 4C 1f+2 0.002377 -0.054704 0.076284 0.040590 0.006538 0.016724 4C 1f-2 -0.012802 0.036390 0.017779 0.006233 0.021822 0.027207 4C 1f+3 -0.017376 0.002853 -0.016014 0.018175 0.015496 0.015784 4C 1f-3 -0.013241 0.032366 -0.005522 -0.056814 -0.046162 -0.043276 5C 1s -0.000626 -0.000100 -0.001264 0.000004 -0.000567 0.000688 5C 2s -0.001301 0.000626 0.000953 0.000520 -0.001156 0.001188 5C 3s 0.013300 -0.082965 -0.360529 -0.041168 -0.155309 0.122693 5C 4s -0.047535 0.373216 1.664247 0.180444 0.762595 -0.618565 5C 5s -0.089766 0.022582 0.001120 0.027798 0.358190 -0.338857 5C 1pz -0.006101 0.033836 0.030106 0.005623 -0.016593 0.024581 5C 1px 0.019155 0.005809 0.009003 0.032167 -0.028379 0.000471 5C 1py 0.005713 -0.008569 -0.060198 -0.002510 0.043948 -0.031125 5C 2pz -0.091880 -0.233010 -0.514766 0.042976 0.151184 -0.150436 5C 2px 0.295773 -0.104062 0.011555 -0.525677 0.283448 -0.028133 5C 2py 0.049928 0.243168 0.831694 0.064352 -0.293260 0.211100 5C 3pz -0.049988 -0.023551 -0.033649 -0.108566 -0.164134 0.145935 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0.000472 -0.001151 0.003477 -0.005410 0.004767 0.008791 31O 1px 0.006121 0.000875 -0.005389 0.010931 -0.002395 0.000970 31O 1py -0.006351 -0.001488 -0.005060 0.019395 0.003352 -0.003883 31O 2pz 0.057222 0.001697 -0.004683 0.062794 0.064502 -0.075987 31O 2px -0.124923 -0.002302 -0.013391 -0.084094 -0.096965 0.065388 31O 2py -0.044300 0.012918 0.012750 -0.095714 -0.088633 0.085038 31O 3pz 0.039470 0.028324 0.020946 0.066751 0.059741 -0.062994 31O 3px -0.111404 0.033585 0.167205 -0.116074 0.024910 0.042411 31O 3py -0.062407 -0.010917 -0.081558 -0.023270 -0.051692 0.109102 31O 1dz2 0.019979 -0.021504 0.008723 -0.005990 0.007653 0.015574 31O 1dxz -0.000548 0.004817 0.001968 0.003252 0.016003 -0.015297 31O 1dyz 0.014601 0.007950 0.001634 -0.007663 0.007459 0.009497 31O 1dx2y2 0.002124 -0.012019 0.001141 0.007156 -0.009780 0.004336 31O 1dxy 0.020986 0.010053 -0.004217 -0.012512 -0.015245 0.027970 31O 2dz2 -0.007681 0.004948 -0.003433 -0.005917 -0.005343 0.013461 31O 2dxz -0.026628 -0.008307 -0.006540 -0.025803 -0.031440 0.022359 31O 2dyz -0.011238 -0.004551 -0.005806 -0.016592 -0.017232 0.022872 31O 2dx2y2 0.014673 0.000849 0.002647 0.012739 0.014249 -0.003644 31O 2dxy 0.031245 -0.001375 0.008413 0.022635 0.032794 -0.030650 31O 1f0 -0.134087 -0.101900 0.022720 0.044025 0.173798 -0.211741 31O 1f+1 -0.261265 0.170620 -0.045410 0.078878 0.115049 -0.226388 31O 1f-1 0.092616 -0.289858 0.070351 -0.016759 -0.038515 0.063011 31O 1f+2 -0.236489 0.099870 -0.038701 0.035475 0.106224 -0.192747 31O 1f-2 -0.169483 -0.216454 0.059142 0.050420 0.112906 -0.203297 31O 1f+3 0.036820 -0.206921 0.055017 0.019765 -0.085399 0.041031 31O 1f-3 0.217910 0.093997 -0.019034 -0.049141 -0.096123 0.202023 32O 1s -0.000161 0.000054 0.000309 -0.001126 0.000545 0.000812 32O 2s -0.000438 0.000172 0.000885 -0.003113 0.001505 0.001840 32O 3s 0.002549 -0.001863 -0.005926 0.017250 -0.007808 0.001277 32O 4s 0.003606 0.005925 0.013367 -0.033391 0.018323 -0.028286 32O 5s -0.028088 -0.013942 -0.068691 0.244752 -0.150640 -0.148881 32O 1pz 0.004517 -0.000754 0.001902 -0.001141 0.011153 0.006890 32O 1px 0.001024 -0.002574 -0.005569 0.018762 -0.005212 -0.013065 32O 1py -0.001993 -0.000438 0.000499 -0.006241 0.001543 0.015058 32O 2pz -0.027637 0.006088 -0.009404 -0.001080 -0.049754 -0.027484 32O 2px -0.006831 0.007673 0.016627 -0.071462 0.019724 0.055209 32O 2py 0.004997 0.002208 -0.004800 0.037199 -0.015978 -0.065427 32O 3pz -0.011272 0.001255 -0.003069 -0.002948 0.003859 -0.006436 32O 3px -0.024749 -0.008432 -0.017322 0.019326 -0.011322 0.022620 32O 3py -0.013128 -0.009099 -0.023418 0.082199 -0.056567 -0.060445 32O 1dz2 0.011060 0.001587 0.006275 -0.022844 0.019866 0.017688 32O 1dxz -0.001205 0.001226 0.002749 -0.021154 0.003737 0.005279 32O 1dyz -0.010317 -0.000627 -0.001864 0.008171 -0.009920 -0.005932 32O 1dx2y2 -0.009226 0.002151 0.002855 -0.008045 -0.003393 0.014355 32O 1dxy 0.006324 0.002139 0.006094 -0.025282 0.013593 0.008602 32O 2dz2 -0.001517 0.002722 0.001974 -0.011181 0.000229 -0.000851 32O 2dxz 0.010151 -0.000182 0.000962 0.000551 0.007061 -0.006166 32O 2dyz -0.014057 0.002023 -0.003275 -0.001303 -0.017917 -0.008868 32O 2dx2y2 -0.003938 0.000569 0.001677 -0.003310 0.001926 0.014763 32O 2dxy -0.005346 0.001869 0.004160 -0.023350 0.005858 0.019292 32O 1f0 -0.021374 0.007145 0.015368 -0.033918 0.006092 0.073849 32O 1f+1 0.007265 -0.014638 -0.005835 0.047947 -0.023821 -0.069323 32O 1f-1 0.041122 -0.005749 -0.000781 -0.019994 0.027294 -0.041480 32O 1f+2 0.050464 0.005769 0.010481 -0.071928 0.051329 -0.001261 32O 1f-2 0.013418 0.005671 0.020390 -0.094935 0.052221 0.074613 32O 1f+3 0.049243 0.014099 0.049024 -0.200140 0.114888 0.123674 32O 1f-3 -0.024367 0.016618 0.034654 -0.138335 0.069084 0.186878 33O 1s 0.000171 -0.000857 0.000290 -0.000710 0.000349 0.000768 33O 2s 0.000511 -0.003372 0.001311 -0.001108 0.001799 0.003319 33O 3s -0.004439 0.058923 -0.025526 -0.024640 -0.037515 -0.060128 33O 4s 0.029090 -0.189920 0.120194 0.131946 0.184028 0.269244 33O 5s -0.086488 0.096329 -0.143340 0.419334 -0.080249 -0.197084 33O 1pz 0.000131 0.003790 -0.002205 -0.010299 0.008581 0.008901 33O 1px -0.005116 -0.003016 -0.000056 -0.001508 -0.000191 -0.008771 33O 1py 0.007939 0.003900 -0.002805 -0.000583 -0.007652 0.007830 33O 2pz -0.006368 -0.054913 0.021735 0.134576 0.030114 0.027742 33O 2px 0.010586 0.077610 -0.040094 -0.096508 -0.049947 -0.053092 33O 2py -0.022075 -0.007037 0.007193 0.028089 0.020753 -0.010299 33O 3pz -0.030809 -0.121883 0.067828 0.015019 0.103587 0.076980 33O 3px 0.021752 -0.033422 -0.010580 -0.103473 -0.006500 0.042475 33O 3py 0.066734 -0.075250 0.040174 0.013447 -0.001378 0.062115 33O 1dz2 0.006799 0.003584 0.018699 0.016551 0.001228 -0.004291 33O 1dxz 0.001432 -0.006574 0.000331 0.028039 0.008627 0.011891 33O 1dyz -0.012091 -0.003635 -0.026667 0.028871 -0.001165 -0.002737 33O 1dx2y2 0.012121 0.001716 0.001219 -0.008915 -0.006842 -0.012905 33O 1dxy -0.013954 0.000376 0.010092 0.023495 -0.001822 -0.009342 33O 2dz2 -0.001832 -0.003561 -0.007020 0.015740 0.004775 -0.000609 33O 2dxz 0.004327 0.035741 -0.008958 -0.049530 -0.021164 -0.020971 33O 2dyz 0.001251 -0.000674 -0.001128 0.014176 -0.003858 0.004330 33O 2dx2y2 -0.001999 -0.023116 0.015916 0.027870 0.009992 0.011659 33O 2dxy -0.006346 0.000587 -0.003702 -0.007882 0.000983 -0.008085 33O 1f0 -0.037538 -0.053702 -0.184194 0.103067 0.044587 0.042983 33O 1f+1 -0.067038 -0.056517 -0.233573 0.042168 0.019945 0.005522 33O 1f-1 0.025191 -0.025434 -0.085611 -0.324404 -0.095792 -0.097590 33O 1f+2 -0.110786 -0.078641 -0.334831 0.046606 0.038037 0.038080 33O 1f-2 0.059017 0.010466 0.015026 -0.344478 -0.085785 -0.069066 33O 1f+3 0.116668 0.050575 0.238649 -0.014375 -0.034803 -0.045997 33O 1f-3 -0.086760 0.005418 0.047053 0.330333 0.022605 0.020806 34O 1s -0.001110 -0.000197 0.000643 0.000994 -0.000479 -0.000502 34O 2s -0.005019 -0.000666 0.003373 0.002339 0.000231 -0.002879 34O 3s 0.085722 0.005475 -0.075811 -0.004495 -0.051064 0.065946 34O 4s -0.403526 -0.020879 0.294931 -0.024400 0.270582 -0.340019 34O 5s 0.138683 -0.019045 0.107493 -0.584129 0.373230 0.143758 34O 1pz -0.001449 -0.002703 -0.004091 0.010781 0.000735 0.003523 34O 1px 0.006165 -0.000564 -0.018720 0.023478 -0.005289 -0.002572 34O 1py 0.003554 0.002592 0.008022 -0.004234 0.009581 0.003128 34O 2pz 0.024419 0.007353 -0.004449 -0.026093 0.003942 0.007176 34O 2px -0.166627 -0.000096 0.211168 -0.162718 0.208175 -0.127413 34O 2py 0.005368 0.002355 -0.042185 0.048021 -0.073696 0.017037 34O 3pz -0.009615 0.024901 0.028856 0.131395 -0.015326 -0.050759 34O 3px -0.027852 -0.007725 0.129432 -0.099388 0.139919 -0.077371 34O 3py 0.040559 -0.006907 -0.111439 -0.072611 -0.006332 0.098274 34O 1dz2 -0.015228 -0.006967 0.004093 0.003116 0.007031 -0.011282 34O 1dxz -0.004133 -0.022676 0.003305 0.001545 0.005796 0.001058 34O 1dyz -0.025847 0.009851 -0.004294 0.017992 -0.025577 -0.015593 34O 1dx2y2 -0.014131 -0.011281 -0.005975 0.007516 -0.029071 0.015846 34O 1dxy 0.002172 -0.010750 0.007881 0.000485 -0.000078 -0.001409 34O 2dz2 0.020449 -0.003545 -0.036084 0.022817 -0.038957 0.019283 34O 2dxz 0.009826 0.006443 -0.015185 0.008520 -0.001550 0.013909 34O 2dyz -0.011381 -0.001836 0.003687 0.001826 -0.004070 -0.009589 34O 2dx2y2 -0.044530 0.002816 0.063704 -0.034868 0.058513 -0.034961 34O 2dxy 0.008478 0.005149 -0.014519 0.018107 -0.025981 0.009133 34O 1f0 0.345700 0.101076 -0.002781 -0.129381 0.389465 -0.063671 34O 1f+1 -0.029732 -0.021990 0.001004 -0.009596 0.060640 -0.023232 34O 1f-1 0.015236 -0.433884 0.105624 -0.036953 0.098000 -0.008534 34O 1f+2 0.213632 -0.016527 0.018434 -0.093203 0.296897 -0.091902 34O 1f-2 -0.130394 -0.054361 -0.002149 0.059731 -0.088870 -0.036290 34O 1f+3 0.019443 0.058983 0.000040 -0.002876 -0.000961 -0.000443 34O 1f-3 -0.043974 0.153041 -0.039527 0.026470 -0.001570 -0.022426 35O 1s -0.000082 -0.000696 0.000177 0.000274 -0.000762 -0.000672 35O 2s -0.000544 -0.002955 0.000368 0.002412 -0.001294 -0.000786 35O 3s 0.014057 0.057841 -0.000895 -0.068503 -0.017782 -0.031040 35O 4s -0.087586 -0.212023 -0.036776 0.364749 0.141463 0.198766 35O 5s 0.109802 0.112355 -0.040691 -0.087171 0.337307 0.238545 35O 1pz 0.007214 0.002941 0.003097 -0.000599 -0.001561 -0.012611 35O 1px -0.002735 0.004986 0.002673 0.000025 -0.003522 -0.011259 35O 1py -0.004990 0.005769 -0.000338 0.001823 -0.013893 -0.005263 35O 2pz -0.016615 -0.001688 -0.010907 0.011813 0.033264 0.055643 35O 2px -0.017696 -0.102808 -0.024956 0.155594 0.124466 0.159636 35O 2py -0.000200 -0.044534 -0.004648 0.058251 0.087755 0.086656 35O 3pz 0.003751 -0.130259 0.014040 0.073004 -0.001132 0.038049 35O 3px -0.010831 -0.004163 -0.066033 0.019786 0.122210 0.134368 35O 3py -0.061310 -0.065304 0.012607 0.066944 0.010938 0.100290 35O 1dz2 -0.005970 -0.000207 0.014259 0.005920 0.016705 0.016396 35O 1dxz -0.006471 0.004586 0.009315 0.009541 -0.005945 -0.016897 35O 1dyz 0.015578 0.004392 0.007241 -0.013319 0.012893 0.018310 35O 1dx2y2 -0.001765 0.006603 0.015906 -0.014253 -0.006227 -0.015197 35O 1dxy -0.008104 0.002786 -0.010087 -0.016124 -0.006817 -0.007733 35O 2dz2 0.007509 0.022789 0.003487 -0.031872 -0.022638 -0.033485 35O 2dxz -0.000069 -0.001098 -0.002358 0.001852 0.009010 -0.001011 35O 2dyz 0.004894 0.001866 0.001329 -0.008004 0.005883 0.000484 35O 2dx2y2 -0.000473 -0.030955 -0.007969 0.039074 0.030973 0.033395 35O 2dxy -0.009782 -0.024206 0.003950 0.029611 0.026799 0.039152 35O 1f0 0.109133 -0.085212 -0.348211 -0.083836 0.044489 0.055668 35O 1f+1 -0.002465 0.001109 0.010491 0.008375 0.139893 0.161033 35O 1f-1 -0.081963 -0.020773 -0.061218 -0.097564 -0.270921 -0.356603 35O 1f+2 0.014234 -0.042757 -0.193629 0.036877 -0.004669 -0.007467 35O 1f-2 0.095839 -0.039510 -0.128429 -0.030504 0.035405 0.065466 35O 1f+3 -0.022332 -0.024211 -0.085699 0.010549 -0.057359 -0.088548 35O 1f-3 0.041348 0.013503 0.048531 0.049871 0.026696 0.056613 606 607 608 609 610 611 5.23963 5.24461 5.25914 5.26422 5.26808 5.30141 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000041 0.001012 0.003330 0.001697 -0.000186 -0.009726 0Cu 2s -0.002504 0.001509 0.005353 0.002920 -0.000193 -0.012694 0Cu 3s -0.004812 0.016469 0.054782 0.028247 -0.002877 -0.155411 0Cu 4s 0.032104 -0.029634 -0.101943 -0.054414 0.004264 0.256426 0Cu 5s -0.406800 0.062132 0.342360 0.210007 0.012141 -0.367291 0Cu 6s 0.030767 -0.033401 -0.161606 -0.091293 -0.000119 -0.046508 0Cu 1pz 0.000858 0.001540 -0.001218 -0.001412 -0.000249 0.000940 0Cu 1px -0.001164 0.000441 0.005158 0.002570 -0.000428 -0.003488 0Cu 1py -0.000432 0.001770 0.000215 0.000098 -0.000393 -0.004461 0Cu 2pz -0.003607 -0.005994 0.005783 0.006198 0.000928 -0.004151 0Cu 2px 0.005375 -0.001986 -0.023585 -0.011872 0.002006 0.015800 0Cu 2py 0.001632 -0.007261 -0.001737 -0.000692 0.001657 0.019021 0Cu 3pz 0.007808 0.009605 -0.017856 -0.015420 -0.001146 0.011612 0Cu 3px -0.015245 0.005712 0.066301 0.034289 -0.005986 -0.046818 0Cu 3py -0.002118 0.014316 0.009481 0.003264 -0.003485 -0.045488 0Cu 1dz2 0.018418 -0.011547 0.013612 0.004855 0.041597 0.041800 0Cu 1dxz 0.021795 -0.005630 0.017068 0.019111 0.013991 0.059223 0Cu 1dyz -0.001999 -0.034388 0.015089 -0.044121 -0.007333 0.003147 0Cu 1dx2y2 -0.033006 -0.002490 -0.036329 -0.010631 0.035187 -0.092782 0Cu 1dxy -0.007267 -0.009995 0.015504 -0.006269 0.007112 -0.028246 0Cu 2dz2 -0.035400 0.038799 -0.042927 0.000364 -0.104660 -0.100677 0Cu 2dxz -0.041164 0.011171 -0.042716 -0.049520 -0.033368 -0.143082 0Cu 2dyz 0.008334 0.111566 -0.056436 0.139189 0.005002 -0.006935 0Cu 2dx2y2 0.062419 0.010278 0.085954 0.032039 -0.085208 0.222083 0Cu 2dxy 0.011743 0.037021 -0.041447 0.031233 -0.022397 0.069415 0Cu 3dz2 0.019131 -0.067695 0.125108 -0.054696 0.186290 0.182272 0Cu 3dxz 0.019259 -0.015769 0.089612 0.102344 0.046084 0.260351 0Cu 3dyz -0.027396 -0.199381 0.189254 -0.379471 0.061677 0.015592 0Cu 3dx2y2 -0.030082 -0.019867 -0.151571 -0.093646 0.138578 -0.394273 0Cu 3dxy 0.006326 -0.075417 0.080402 -0.129818 0.063259 -0.136666 0Cu 4pz -0.040109 -0.007983 0.072363 0.053504 0.005548 -0.031953 0Cu 4px 0.116465 -0.022883 -0.244240 -0.133663 0.017332 0.188845 0Cu 4py 0.004919 -0.027800 -0.010993 0.003484 -0.000448 0.202976 0Cu 4dz2 -0.104794 -0.219885 -0.027012 0.022288 -0.096467 -0.023544 0Cu 4dxz -0.100339 0.064009 0.099780 0.054222 -0.044229 0.053445 0Cu 4dyz -0.041056 -0.642867 -0.138028 0.106219 -0.037199 -0.068630 0Cu 4dx2y2 0.145056 -0.112856 -0.197884 -0.109681 -0.073865 -0.099821 0Cu 4dxy 0.064878 -0.242890 0.087020 0.101118 -0.077665 0.117413 0Cu 1f0 0.017207 -0.003554 0.001580 0.002132 -0.006098 -0.027144 0Cu 1f+1 -0.012066 -0.001788 -0.000993 -0.003515 0.006052 0.017990 0Cu 1f-1 -0.001548 -0.003804 -0.005971 0.005495 0.000829 -0.005028 0Cu 1f+2 -0.018352 -0.000912 -0.008070 0.001486 0.003311 0.027209 0Cu 1f-2 -0.007404 0.005639 0.005066 -0.014748 0.003384 0.009037 0Cu 1f+3 -0.023872 -0.002441 -0.004862 -0.000468 -0.002328 0.036552 0Cu 1f-3 -0.014783 -0.002749 -0.002716 0.006886 -0.003346 0.029271 1Cu 1s 0.000006 -0.000901 0.003312 0.001685 -0.000172 0.009721 1Cu 2s -0.002431 -0.001305 0.005337 0.002889 -0.000168 0.012682 1Cu 3s -0.004042 -0.014601 0.054510 0.028028 -0.002645 0.155312 1Cu 4s 0.030687 0.025985 -0.101595 -0.053894 0.003786 -0.256206 1Cu 5s -0.402336 -0.053824 0.341780 0.207613 0.014074 0.365582 1Cu 6s 0.027655 0.031996 -0.160734 -0.092499 0.000824 0.045969 1Cu 1pz -0.000905 0.001583 0.001169 0.001377 0.000288 0.000926 1Cu 1px 0.001098 0.000321 -0.005075 -0.002620 0.000471 -0.003520 1Cu 1py 0.000441 0.001757 -0.000312 -0.000126 0.000383 -0.004462 1Cu 2pz 0.003793 -0.006179 -0.005568 -0.006067 -0.001092 -0.004087 1Cu 2px -0.005068 -0.001438 0.023216 0.012101 -0.002195 0.015941 1Cu 2py -0.001680 -0.007187 0.002125 0.000802 -0.001610 0.019035 1Cu 3pz -0.008117 0.010059 0.017278 0.015251 0.001510 0.011417 1Cu 3px 0.014366 0.004170 -0.065298 -0.034928 0.006474 -0.047191 1Cu 3py 0.002294 0.014020 -0.010185 -0.003431 0.003322 -0.045577 1Cu 1dz2 0.018419 0.011282 0.013826 0.004345 0.041855 -0.041908 1Cu 1dxz 0.021779 0.005640 0.017341 0.018923 0.014216 -0.058955 1Cu 1dyz -0.001847 0.034439 0.014264 -0.044731 -0.006995 -0.003138 1Cu 1dx2y2 -0.032969 0.001758 -0.036790 -0.010905 0.035362 0.092524 1Cu 1dxy -0.007180 0.010311 0.014595 -0.006566 0.007311 0.028560 1Cu 2dz2 -0.035514 -0.038388 -0.043245 0.001774 -0.105392 0.100901 1Cu 2dxz -0.041149 -0.011469 -0.043467 -0.049014 -0.033899 0.142485 1Cu 2dyz 0.007778 -0.111646 -0.054011 0.140821 0.004041 0.006969 1Cu 2dx2y2 0.062366 -0.008305 0.087070 0.032680 -0.085607 -0.221463 1Cu 2dxy 0.011517 -0.037597 -0.039124 0.032046 -0.022928 -0.070134 1Cu 3dz2 0.019396 0.068233 0.125623 -0.057731 0.187512 -0.182670 1Cu 3dxz 0.019343 0.017748 0.091432 0.101076 0.047149 -0.259586 1Cu 3dyz -0.026769 0.199730 0.184951 -0.382257 0.062493 -0.016410 1Cu 3dx2y2 -0.030340 0.015065 -0.153509 -0.094354 0.138826 0.393128 1Cu 3dxy 0.006292 0.075464 0.076334 -0.131344 0.063731 0.137473 1Cu 4pz 0.040470 -0.009170 -0.070167 -0.053823 -0.006898 -0.030806 1Cu 4px -0.112464 -0.017877 0.239575 0.136290 -0.019285 0.189890 1Cu 4py -0.006302 -0.027123 0.013253 -0.003401 0.001241 0.202540 1Cu 4dz2 -0.103644 0.220337 -0.032032 0.020543 -0.091929 0.025041 1Cu 4dxz -0.099526 -0.061876 0.100825 0.055875 -0.044464 -0.053180 1Cu 4dyz -0.037684 0.636563 -0.152760 0.098782 -0.022034 0.073368 1Cu 4dx2y2 0.144083 0.112196 -0.201365 -0.112326 -0.072490 0.101453 1Cu 4dxy 0.067172 0.243605 0.079512 0.098188 -0.072207 -0.113382 1Cu 1f0 -0.017212 -0.003678 -0.001345 -0.002198 0.005896 -0.027237 1Cu 1f+1 0.012023 -0.001683 0.000767 0.003616 -0.005890 0.018105 1Cu 1f-1 0.001624 -0.003690 0.005715 -0.005386 -0.001076 -0.004963 1Cu 1f+2 0.018427 -0.000676 0.007932 -0.001490 -0.003557 0.027328 1Cu 1f-2 0.007630 0.005405 -0.005099 0.014654 -0.003029 0.009026 1Cu 1f+3 0.023736 -0.002714 0.004693 0.000270 0.002485 0.036687 1Cu 1f-3 0.014793 -0.002961 0.002573 -0.006867 0.002998 0.029251 2C 1s 0.003185 0.000799 -0.003491 0.002562 -0.001512 -0.000124 2C 2s 0.004673 0.001219 -0.002670 0.001293 -0.001650 -0.000432 2C 3s -0.063192 -0.008448 -0.211473 0.204152 -0.061531 0.004628 2C 4s -0.008434 -0.030243 1.296663 -1.202576 0.439935 0.009758 2C 5s 0.276204 0.117918 0.513539 -1.094058 0.851129 -0.204365 2C 1pz -0.034759 -0.000147 -0.008378 0.010105 -0.010674 0.004995 2C 1px -0.011400 -0.019762 0.001317 -0.000805 -0.001086 -0.009320 2C 1py -0.015038 -0.008205 -0.009939 0.012934 0.000808 -0.000483 2C 2pz 0.026532 -0.082093 0.640906 -0.621387 0.254190 -0.037541 2C 2px 0.089010 0.262355 0.095005 -0.069096 0.005851 0.128023 2C 2py -0.141686 0.026987 0.535300 -0.509033 0.220932 0.030718 2C 3pz 0.073430 0.024197 0.208338 -0.313725 0.196712 -0.054749 2C 3px 0.004999 0.026113 0.028718 -0.085686 0.046820 -0.001710 2C 3py 0.072486 0.018297 0.080490 -0.145841 0.102492 -0.020693 2C 1dz2 -0.025438 0.005251 0.046955 -0.039813 0.038675 0.004235 2C 1dxz -0.015245 -0.026334 0.020367 -0.020739 0.024401 -0.006060 2C 1dyz -0.023493 0.001666 0.060545 -0.064686 0.004471 -0.000113 2C 1dx2y2 0.003121 0.000970 -0.014636 0.020767 0.003217 0.001692 2C 1dxy -0.007391 -0.022513 0.008299 -0.014779 0.001667 -0.008684 2C 2dz2 -0.050556 -0.082089 0.190395 -0.145063 0.140310 -0.033068 2C 2dxz -0.074075 0.079325 0.093243 -0.096938 0.099228 0.054231 2C 2dyz 0.081399 0.048506 0.164508 -0.149238 -0.000938 0.014972 2C 2dx2y2 0.067400 0.055822 -0.093157 0.095001 -0.033411 0.022219 2C 2dxy 0.047259 0.017477 -0.023917 -0.024928 -0.029102 0.008314 2C 1f0 -0.005135 -0.003864 0.038674 0.000196 0.061526 -0.004740 2C 1f+1 0.013824 -0.000212 -0.003134 -0.004357 0.019692 0.005305 2C 1f-1 -0.016885 -0.010352 0.073054 -0.063613 0.033524 -0.009022 2C 1f+2 -0.024676 -0.015518 -0.023270 0.020490 0.048721 0.003959 2C 1f-2 -0.007780 0.002147 0.037191 -0.033144 0.017794 0.013099 2C 1f+3 -0.014070 0.008082 0.005559 -0.006357 0.000415 0.011929 2C 1f-3 0.033721 0.011634 0.002690 0.000993 -0.038365 -0.002361 3C 1s 0.002841 0.000440 0.000224 -0.004681 0.001470 0.000204 3C 2s 0.004470 0.000155 -0.000441 -0.003578 0.001433 0.000263 3C 3s -0.088620 0.051654 0.046747 -0.278090 0.087846 0.006114 3C 4s 0.143032 -0.275806 -0.259255 1.724031 -0.561612 -0.046784 3C 5s 0.270604 0.068862 -0.792828 0.920999 -0.813880 0.376985 3C 1pz -0.014319 -0.003987 0.003901 -0.012842 0.000492 0.000397 3C 1px -0.011644 0.023247 0.000054 -0.007855 0.004249 -0.009647 3C 1py 0.036044 -0.001991 -0.003088 0.006130 -0.014108 0.000441 3C 2pz -0.091422 0.022175 -0.142986 0.643092 -0.224158 -0.043615 3C 2px -0.018607 -0.322212 -0.049707 0.412711 -0.148806 0.115163 3C 2py -0.130181 0.086355 0.130199 -0.841536 0.303012 0.042092 3C 3pz 0.063331 0.002644 -0.085047 0.116785 -0.088935 0.033098 3C 3px 0.045221 -0.023126 -0.045091 0.091270 -0.066227 0.037359 3C 3py -0.077101 -0.002365 0.195242 -0.315554 0.195839 -0.083395 3C 1dz2 0.014339 -0.010601 0.002871 -0.019687 0.023748 0.004031 3C 1dxz -0.003702 0.016007 -0.005990 0.030484 -0.004034 -0.006480 3C 1dyz 0.011542 0.016400 0.016132 -0.079100 0.003007 -0.001015 3C 1dx2y2 0.022029 0.022095 0.015144 -0.057372 0.036668 -0.003863 3C 1dxy 0.011842 -0.017644 0.009583 -0.051035 0.015351 0.005367 3C 2dz2 -0.028235 -0.001267 0.001609 -0.027228 0.058215 0.011003 3C 2dxz -0.021664 -0.008177 -0.015714 0.120845 -0.043998 -0.002178 3C 2dyz -0.114799 -0.013160 0.011531 -0.172431 -0.001040 0.031387 3C 2dx2y2 0.096095 -0.012932 0.061195 -0.251431 0.156233 0.012831 3C 2dxy -0.028532 0.157364 0.002344 -0.163146 0.061449 -0.049765 3C 1f0 0.021667 0.013599 0.009197 -0.061651 0.032496 -0.007214 3C 1f+1 0.039550 -0.008282 0.011821 0.000348 0.037478 0.003535 3C 1f-1 -0.017743 -0.011626 0.004099 0.002589 -0.066865 0.011512 3C 1f+2 0.007560 0.004866 0.018133 -0.072957 0.021006 0.014911 3C 1f-2 -0.025297 0.014823 -0.007497 -0.040915 -0.017288 -0.010319 3C 1f+3 0.013198 -0.007161 0.003085 0.048242 -0.026961 0.002571 3C 1f-3 -0.003599 -0.002713 0.003282 -0.005170 0.023479 0.005695 4C 1s 0.000182 0.000298 0.001517 0.001961 -0.000667 -0.000554 4C 2s -0.000039 0.000513 0.000201 0.006588 -0.002188 -0.000876 4C 3s 0.203651 0.019524 0.201648 -0.377313 0.092455 -0.012508 4C 4s -0.999108 -0.096058 -0.939930 1.685896 -0.394823 0.129033 4C 5s -0.178144 -0.068188 0.466680 -0.370940 0.076230 0.084181 4C 1pz 0.038841 0.019381 -0.053750 0.030369 -0.004864 0.001541 4C 1px 0.009234 -0.038629 -0.020244 0.004043 0.000986 -0.010953 4C 1py 0.024366 -0.000584 -0.035520 0.011287 -0.026048 -0.006584 4C 2pz -0.361859 -0.534839 0.706136 -0.428398 0.228416 0.022286 4C 2px -0.027053 1.494135 0.155482 -0.071266 -0.030122 0.071811 4C 2py -0.235997 0.251398 0.463191 -0.250126 0.192297 0.048427 4C 3pz 0.041229 0.012450 0.996197 -1.506086 0.798044 -0.165719 4C 3px 0.007641 0.158205 0.263533 -0.242782 0.130652 -0.086421 4C 3py 0.029695 0.073181 0.706989 -0.998244 0.599834 -0.112025 4C 1dz2 0.020645 -0.025021 -0.020972 0.017119 0.021286 0.020029 4C 1dxz 0.025820 0.037033 0.012813 -0.004123 0.008422 -0.019196 4C 1dyz 0.012525 0.001611 -0.032850 0.043369 -0.033570 0.007279 4C 1dx2y2 -0.046441 -0.000644 0.003701 0.020107 0.014509 0.000412 4C 1dxy -0.017553 0.023410 -0.033280 0.016099 -0.001728 -0.018153 4C 2dz2 0.072107 -0.354361 -0.203134 0.208726 -0.036721 -0.094270 4C 2dxz 0.149644 0.639719 -0.169663 0.084362 -0.082014 0.113918 4C 2dyz 0.003328 -0.003695 -0.276743 0.261002 -0.126025 -0.013871 4C 2dx2y2 -0.196414 -0.017010 0.147638 -0.086491 0.115581 0.027944 4C 2dxy -0.068447 0.473930 -0.024553 0.052438 -0.015628 0.107327 4C 1f0 0.023692 0.010723 0.013592 -0.046257 -0.071195 0.012854 4C 1f+1 0.066331 0.030968 0.021516 -0.030805 -0.030421 -0.024039 4C 1f-1 -0.036933 -0.049331 0.102568 -0.108538 0.040424 -0.006607 4C 1f+2 -0.031965 -0.054861 -0.048520 0.047406 -0.065047 -0.015567 4C 1f-2 -0.016076 0.063158 0.049358 -0.035199 0.000851 0.005640 4C 1f+3 -0.023548 -0.051988 0.042622 -0.010100 0.005660 -0.022503 4C 1f-3 0.058232 -0.060086 0.005709 0.001475 0.024288 -0.016263 5C 1s -0.000082 -0.000178 0.002208 0.000178 0.000453 0.000294 5C 2s -0.000912 0.000154 0.005183 -0.003274 0.002010 0.000672 5C 3s 0.245291 -0.065904 -0.176798 0.359305 -0.129128 -0.027838 5C 4s -1.180006 0.316782 0.766622 -1.638983 0.572659 0.083328 5C 5s -0.175279 0.003246 -0.149900 0.557098 -0.114228 -0.128680 5C 1pz 0.020230 -0.007077 -0.008965 -0.032469 0.026693 0.001793 5C 1px 0.014570 0.036091 0.001743 -0.018451 0.005885 -0.006864 5C 1py -0.033157 -0.001921 0.007001 0.067940 -0.008168 -0.007073 5C 2pz -0.186308 0.391942 0.006203 0.464480 -0.185370 -0.008840 5C 2px -0.115715 -1.462429 0.094238 0.340377 -0.185413 0.006841 5C 2py 0.274687 -0.171030 -0.023118 -0.835097 0.230496 0.025182 5C 3pz 0.051367 0.055762 -0.506109 0.941113 -0.542176 0.195496 5C 3px 0.021911 -0.139702 -0.410771 0.577531 -0.322780 0.039196 5C 3py -0.088503 -0.027572 0.854734 -1.554648 0.787129 -0.261135 5C 1dz2 0.030057 0.002858 -0.004577 0.031696 0.013217 0.009367 5C 1dxz 0.028998 -0.018236 -0.013280 -0.005079 0.009825 -0.030585 5C 1dyz 0.000930 -0.017193 -0.016873 0.055963 -0.032896 -0.004768 5C 1dx2y2 -0.038966 -0.018174 0.003819 0.011351 0.018407 -0.010050 5C 1dxy -0.021484 0.032806 -0.018222 0.017296 0.006291 0.017450 5C 2dz2 0.114145 0.217239 -0.046069 0.033089 0.049122 -0.052195 5C 2dxz 0.127726 -0.312456 0.047391 -0.157048 0.071677 0.059223 5C 2dyz 0.081420 -0.354453 -0.029679 0.316467 -0.142564 0.024186 5C 2dx2y2 -0.152516 -0.413690 0.004794 0.343338 -0.116714 0.070596 5C 2dxy -0.058277 0.569384 -0.078970 0.229487 -0.054673 -0.100147 5C 1f0 0.051836 -0.045662 0.024599 -0.094239 0.019889 0.014400 5C 1f+1 0.046134 0.044946 0.000492 -0.017502 -0.033742 -0.000487 5C 1f-1 0.017159 -0.026851 0.004685 0.000286 0.078607 0.005359 5C 1f+2 0.011862 0.015847 0.004763 -0.107256 0.034473 -0.016138 5C 1f-2 -0.025594 0.098120 0.007517 -0.076692 0.059048 -0.015105 5C 1f+3 0.035087 0.016520 -0.040857 0.074250 0.001565 -0.036619 5C 1f-3 -0.069345 -0.012545 -0.004048 -0.045709 -0.024648 -0.010495 6C 1s -0.000072 0.000228 0.002181 0.000165 0.000454 -0.000291 6C 2s -0.000910 -0.000085 0.005138 -0.003299 0.002016 -0.000671 6C 3s 0.246934 0.066897 -0.178512 0.358691 -0.129308 0.027639 6C 4s -1.188125 -0.322645 0.776498 -1.635392 0.573426 -0.081890 6C 5s -0.176671 -0.007731 -0.146500 0.557212 -0.112668 0.136798 6C 1pz -0.020215 -0.006154 0.009288 0.032537 -0.027047 0.001925 6C 1px -0.013860 0.036427 -0.002285 0.018483 -0.005174 -0.006982 6C 1py 0.032987 -0.002762 -0.007462 -0.068101 0.008503 -0.007227 6C 2pz 0.189792 0.384493 -0.015570 -0.468430 0.194738 -0.010907 6C 2px 0.095797 -1.468578 -0.073588 -0.333933 0.161598 0.008340 6C 2py -0.274003 -0.164901 0.031234 0.838906 -0.237462 0.027883 6C 3pz -0.052542 0.056384 0.506558 -0.941712 0.545134 0.188823 6C 3px -0.025248 -0.137023 0.419147 -0.577804 0.319577 0.036265 6C 3py 0.090520 -0.032800 -0.856153 1.555316 -0.790912 -0.250929 6C 1dz2 0.030111 -0.003391 -0.004588 0.031508 0.012930 -0.008784 6C 1dxz 0.028766 0.017588 -0.013654 -0.005337 0.010452 0.030157 6C 1dyz 0.001260 0.017860 -0.017525 0.055908 -0.032663 0.004789 6C 1dx2y2 -0.038711 0.017928 0.003574 0.011518 0.018682 0.009618 6C 1dxy -0.022122 -0.032918 -0.017604 0.017380 0.005969 -0.017814 6C 2dz2 0.113221 -0.215596 -0.043999 0.034417 0.045689 0.051612 6C 2dxz 0.129718 0.312556 0.041440 -0.159957 0.077148 -0.059848 6C 2dyz 0.086080 0.357411 -0.033706 0.314258 -0.138566 -0.024542 6C 2dx2y2 -0.147244 0.419025 0.002000 0.341687 -0.111611 -0.069845 6C 2dxy -0.063659 -0.568024 -0.069656 0.234810 -0.064718 0.100981 6C 1f0 -0.052317 -0.044684 -0.023587 0.094806 -0.021273 0.014870 6C 1f+1 -0.045424 0.045234 -0.000247 0.017634 0.034744 -0.000946 6C 1f-1 -0.017922 -0.025602 -0.004148 -0.000208 -0.079089 0.005240 6C 1f+2 -0.011596 0.016740 -0.004495 0.107153 -0.034392 -0.016022 6C 1f-2 0.027332 0.099308 -0.008970 0.076188 -0.057880 -0.015075 6C 1f+3 -0.035257 0.016669 0.041315 -0.074379 -0.001412 -0.036021 6C 1f-3 0.069215 -0.012296 0.004350 0.045562 0.024117 -0.010432 7C 1s 0.000186 -0.000311 0.001504 0.001962 -0.000666 0.000512 7C 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-0.037110 0.001952 0.032327 32O 1f+1 0.025743 -0.002589 0.118465 0.038208 -0.010159 -0.100333 32O 1f-1 0.002338 0.007594 -0.069883 -0.034920 0.017062 0.106168 32O 1f+2 -0.015633 0.003083 -0.187313 -0.076066 0.025628 0.213821 32O 1f-2 -0.026941 0.006513 -0.197020 -0.103589 0.037070 0.176222 32O 1f+3 -0.073127 0.003504 -0.445956 -0.239575 0.051710 0.450294 32O 1f-3 -0.050268 0.016440 -0.267002 -0.143952 0.050316 0.189998 33O 1s -0.000908 0.000235 -0.000382 0.000610 -0.000439 -0.000357 33O 2s -0.000946 -0.003055 -0.001235 0.001386 -0.001643 -0.001666 33O 3s -0.039225 0.124184 0.002241 0.010148 0.018307 0.026770 33O 4s 0.235718 -0.714095 0.048634 -0.122092 -0.039907 -0.120333 33O 5s 0.482474 -0.692587 -0.689860 0.555284 -0.443421 0.017399 33O 1pz -0.020468 0.058960 -0.011955 0.025238 0.000368 -0.012334 33O 1px 0.008880 -0.044025 -0.004516 -0.001891 -0.004058 0.008807 33O 1py -0.008727 0.017960 -0.015567 0.009421 -0.009952 -0.010584 33O 2pz 0.185624 -0.427067 0.011876 -0.098843 -0.026172 0.016713 33O 2px -0.170647 0.456814 0.014248 0.053442 0.037851 0.014190 33O 2py 0.044467 -0.073354 0.025793 -0.029234 0.014942 0.042485 33O 3pz 0.003340 -0.285922 0.159632 -0.097534 0.024228 0.125137 33O 3px -0.120955 0.510750 0.154239 -0.109606 0.126791 -0.035746 33O 3py -0.048152 0.045873 0.117310 -0.125818 0.069432 0.008133 33O 1dz2 0.014613 0.017269 -0.023740 0.027721 0.030440 -0.008797 33O 1dxz 0.020854 -0.007599 -0.002993 0.002096 0.012146 0.003557 33O 1dyz 0.021611 0.029915 -0.012541 0.011400 -0.030804 0.020684 33O 1dx2y2 -0.009217 0.004799 0.008988 -0.001217 0.023857 0.013557 33O 1dxy 0.008005 0.005287 -0.009446 -0.005458 0.011619 0.021126 33O 2dz2 0.008348 0.021657 -0.021191 0.013387 0.003253 -0.019377 33O 2dxz -0.067485 0.144440 -0.010080 0.035773 0.012758 -0.002973 33O 2dyz 0.007307 0.028002 -0.025896 0.015213 -0.012804 -0.012457 33O 2dx2y2 0.043378 -0.111070 0.015365 -0.022776 0.004816 0.011168 33O 2dxy -0.007404 0.001862 0.001220 0.005782 0.000417 -0.002172 33O 1f0 0.079976 0.016721 -0.087754 0.017580 -0.107644 0.045954 33O 1f+1 0.009528 0.023554 -0.013281 -0.039502 -0.140266 0.028597 33O 1f-1 -0.209261 -0.075572 0.090746 -0.170993 -0.041299 -0.096180 33O 1f+2 0.009359 0.041363 -0.046445 -0.028480 -0.218011 0.041979 33O 1f-2 -0.213600 -0.136504 0.089960 -0.174712 0.031768 -0.107746 33O 1f+3 -0.027805 0.032312 0.018843 0.029564 0.190119 -0.002416 33O 1f-3 0.158397 0.176293 -0.068951 0.137770 0.032678 0.105964 34O 1s -0.001207 0.000056 -0.000112 -0.000652 0.000509 0.000711 34O 2s -0.002003 -0.003087 -0.001061 -0.002110 0.001614 0.002914 34O 3s -0.027012 0.108324 0.028135 0.005202 -0.011223 -0.042123 34O 4s 0.196184 -0.635713 -0.131472 0.074362 -0.000389 0.147072 34O 5s 0.435801 -0.544805 0.120709 -0.919820 0.409879 0.076389 34O 1pz -0.005940 0.005358 0.004734 -0.010878 0.011492 0.003350 34O 1px -0.018674 0.062855 0.013370 -0.008663 -0.000253 0.014865 34O 1py 0.019223 -0.028419 -0.002463 0.024996 -0.004625 -0.014979 34O 2pz 0.014334 0.011643 -0.009219 0.021577 -0.020291 -0.023907 34O 2px 0.228221 -0.530378 -0.105212 0.022761 0.013271 0.015199 34O 2py -0.093694 0.133740 0.023595 -0.048537 0.005753 0.042248 34O 3pz -0.044483 0.105620 -0.005187 0.194208 -0.081137 -0.056869 34O 3px 0.109645 -0.526935 0.036215 -0.045262 0.052929 -0.103824 34O 3py 0.050581 -0.006216 0.053298 -0.237268 0.092080 0.049063 34O 1dz2 0.005322 -0.017114 -0.002678 0.014240 0.028733 0.012134 34O 1dxz 0.006408 0.005195 -0.004132 -0.013845 0.028236 0.023757 34O 1dyz -0.025550 -0.033290 0.000695 0.015372 -0.023464 0.019736 34O 1dx2y2 -0.023162 -0.008652 -0.008519 0.018748 0.023817 0.006314 34O 1dxy -0.003804 -0.017383 -0.013131 0.025283 0.000195 -0.007765 34O 2dz2 -0.038163 0.062825 0.014817 0.000974 0.008182 -0.004640 34O 2dxz -0.010321 0.042870 -0.000758 -0.017330 0.008654 0.014901 34O 2dyz 0.000380 -0.026427 -0.002543 0.025790 -0.012869 -0.015842 34O 2dx2y2 0.063252 -0.137562 -0.027204 0.034725 -0.000361 -0.007222 34O 2dxy -0.021033 0.001958 0.014089 0.023798 -0.007515 -0.025222 34O 1f0 0.248421 0.290275 0.121853 -0.254953 -0.041284 -0.155570 34O 1f+1 0.051263 -0.005805 -0.008606 -0.029355 0.049225 0.014246 34O 1f-1 0.140058 0.086446 0.057258 0.009550 0.303624 -0.063164 34O 1f+2 0.218855 0.162358 0.086251 -0.207976 0.033701 -0.094107 34O 1f-2 -0.050717 -0.135611 -0.008997 0.073394 0.009286 0.018162 34O 1f+3 0.009457 -0.020610 0.007392 -0.007929 -0.060254 -0.010709 34O 1f-3 -0.017323 -0.032387 -0.000020 -0.045168 -0.083943 0.023011 35O 1s -0.001320 -0.000149 -0.000406 0.000496 0.000291 0.000799 35O 2s -0.002260 0.002654 -0.001141 0.001130 0.001068 0.003252 35O 3s -0.025631 -0.102065 -0.004192 0.009625 -0.016265 -0.051425 35O 4s 0.197441 0.587429 0.102175 -0.107567 0.073804 0.226824 35O 5s 0.449672 0.662849 -0.845725 0.489241 -0.354708 -0.102070 35O 1pz -0.014674 -0.022733 -0.020487 0.017754 0.002198 0.007011 35O 1px -0.010689 -0.057524 0.000742 0.014288 -0.001197 0.016120 35O 1py -0.014749 -0.036472 -0.011844 0.013012 -0.010248 0.008846 35O 2pz 0.068733 0.082008 0.036747 -0.039900 -0.009187 -0.028227 35O 2px 0.195442 0.487645 0.001995 -0.081717 0.015218 0.023249 35O 2py 0.119709 0.242379 0.036232 -0.051209 0.016137 -0.001329 35O 3pz -0.060291 -0.080235 0.184029 -0.191029 0.100658 0.033778 35O 3px 0.087985 0.534686 -0.227431 -0.028455 -0.036274 0.069830 35O 3py -0.007074 0.145048 0.013621 -0.128220 0.048613 0.021595 35O 1dz2 0.021074 -0.016119 -0.019700 0.013079 0.025691 -0.017754 35O 1dxz 0.002434 -0.002126 0.001066 0.027563 0.010948 0.007634 35O 1dyz 0.021813 -0.030409 -0.022844 0.011084 -0.024867 -0.017344 35O 1dx2y2 -0.013156 0.001873 0.010577 -0.001275 0.028520 -0.015592 35O 1dxy -0.004584 -0.016183 -0.009385 0.009060 -0.004046 -0.003642 35O 2dz2 -0.036493 -0.090120 -0.019431 0.031616 -0.001896 -0.001375 35O 2dxz 0.014100 -0.012766 -0.002057 0.013869 -0.001489 0.009518 35O 2dyz 0.008898 -0.029163 -0.022301 0.022282 -0.016866 0.012187 35O 2dx2y2 0.043835 0.106797 0.004489 -0.029881 0.018345 -0.002981 35O 2dxy 0.049808 0.080322 0.007537 -0.014700 0.000790 0.011741 35O 1f0 -0.010475 -0.063540 0.038846 -0.082171 -0.274552 -0.014192 35O 1f+1 0.153376 -0.160045 -0.078636 0.095183 -0.064643 -0.088618 35O 1f-1 -0.315720 0.324708 0.203925 -0.207404 0.133693 0.138751 35O 1f+2 -0.008721 0.055798 0.046354 -0.033815 -0.118737 0.008873 35O 1f-2 0.041862 -0.074501 -0.026573 -0.001701 -0.149913 -0.021290 35O 1f+3 -0.062339 0.113403 0.026600 -0.059468 -0.006457 0.050984 35O 1f-3 0.063524 0.002327 -0.042267 0.016580 0.005591 -0.000324 612 613 614 615 616 617 5.31864 5.34532 5.34972 5.41876 5.41964 5.45344 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.001084 -0.000255 0.000218 -0.002703 -0.002406 -0.000380 0Cu 2s 0.001262 -0.000359 0.000143 -0.003845 -0.003326 -0.000500 0Cu 3s 0.017066 -0.004106 0.003239 -0.043637 -0.038683 -0.006060 0Cu 4s -0.026597 0.007439 -0.004692 0.078210 0.068383 0.010497 0Cu 5s 0.037620 -0.029683 0.020537 -0.189064 -0.155411 -0.022300 0Cu 6s -0.007231 0.005274 -0.017129 0.009176 0.004723 0.003237 0Cu 1pz -0.000045 -0.010094 -0.001620 -0.001005 -0.000867 0.000879 0Cu 1px 0.000909 -0.001652 -0.004213 0.003244 0.003280 0.001079 0Cu 1py 0.000803 -0.002530 0.009783 0.002847 0.002332 0.000681 0Cu 2pz 0.000199 0.044396 0.007431 0.004322 0.003638 -0.003502 0Cu 2px -0.004080 0.007280 0.018630 -0.013907 -0.013879 -0.004568 0Cu 2py -0.003316 0.011472 -0.043024 -0.011518 -0.009858 -0.002679 0Cu 3pz -0.000605 -0.111919 -0.020774 -0.010401 -0.008124 0.006350 0Cu 3px 0.011124 -0.018521 -0.047667 0.033491 0.032073 0.010541 0Cu 3py 0.006873 -0.031272 0.108554 0.022242 0.022575 0.004639 0Cu 1dz2 -0.004165 0.006189 0.001369 0.010182 -0.004551 -0.045920 0Cu 1dxz -0.005548 -0.008636 -0.001843 0.002845 -0.004761 -0.026988 0Cu 1dyz 0.000038 -0.004662 -0.007031 -0.004625 0.003981 0.020571 0Cu 1dx2y2 0.010164 -0.007439 0.001458 0.012549 0.004453 -0.034584 0Cu 1dxy 0.003510 -0.003375 0.009904 -0.018648 -0.020802 -0.011043 0Cu 2dz2 0.010292 -0.014713 -0.002315 -0.025459 0.009804 0.112891 0Cu 2dxz 0.014103 0.021223 0.005002 -0.008372 0.009049 0.063926 0Cu 2dyz -0.000231 0.011415 0.019016 0.012809 -0.007249 -0.047960 0Cu 2dx2y2 -0.025345 0.017817 -0.003850 -0.029626 -0.008238 0.084469 0Cu 2dxy -0.008803 0.008579 -0.024317 0.040366 0.046065 0.026431 0Cu 3dz2 -0.020157 0.024829 -0.003317 0.042771 -0.005886 -0.175164 0Cu 3dxz -0.029646 -0.039637 -0.014256 0.023163 0.005003 -0.087356 0Cu 3dyz 0.000712 -0.027517 -0.045725 -0.022612 0.003203 0.061295 0Cu 3dx2y2 0.049652 -0.032076 0.008114 0.035018 -0.009095 -0.130816 0Cu 3dxy 0.018154 -0.021506 0.048608 -0.047950 -0.055421 -0.041081 0Cu 4pz 0.001049 0.399790 0.074848 0.041905 0.026568 -0.034518 0Cu 4px -0.041069 0.075046 0.160259 -0.130301 -0.117007 -0.046578 0Cu 4py -0.020232 0.119987 -0.406159 -0.100710 -0.122492 -0.021214 0Cu 4dz2 -0.015180 0.092320 0.031057 -0.086943 -0.050671 0.016803 0Cu 4dxz -0.025679 -0.056942 -0.022075 -0.053422 -0.002901 -0.065880 0Cu 4dyz -0.000974 0.174373 0.093657 -0.050057 -0.033749 0.086150 0Cu 4dx2y2 0.045423 0.004222 -0.012527 0.053726 -0.037730 -0.021137 0Cu 4dxy 0.004336 0.091623 0.015814 0.001883 -0.032293 0.010872 0Cu 1f0 0.003606 -0.002899 0.006649 0.018905 0.018967 0.015526 0Cu 1f+1 -0.001379 -0.023121 -0.005173 -0.009478 -0.006459 -0.006521 0Cu 1f-1 -0.001076 -0.020763 0.014117 0.004842 0.010899 0.002995 0Cu 1f+2 -0.004595 0.025559 0.015050 -0.024189 -0.021059 -0.012274 0Cu 1f-2 -0.002404 -0.007097 0.025172 0.005105 0.011483 -0.000015 0Cu 1f+3 -0.004469 -0.008183 -0.020334 -0.033576 -0.031539 0.006112 0Cu 1f-3 -0.004321 -0.010502 0.024408 0.001596 0.010367 0.005635 1Cu 1s -0.001106 -0.000214 0.000203 0.002698 -0.002407 0.000366 1Cu 2s -0.001313 -0.000310 0.000120 0.003842 -0.003331 0.000484 1Cu 3s -0.017457 -0.003464 0.002992 0.043574 -0.038708 0.005849 1Cu 4s 0.027474 0.006409 -0.004256 -0.078118 0.068462 -0.010126 1Cu 5s -0.041402 -0.029372 0.019241 0.188503 -0.156028 0.022383 1Cu 6s 0.006752 0.005249 -0.017621 -0.009901 0.005794 -0.004162 1Cu 1pz 0.000018 0.010081 0.001646 -0.001016 0.000891 0.001041 1Cu 1px 0.000901 0.001615 0.004193 0.003207 -0.003273 0.001047 1Cu 1py 0.000749 0.002569 -0.009713 0.002860 -0.002355 0.000687 1Cu 2pz -0.000071 -0.044342 -0.007519 0.004362 -0.003742 -0.004176 1Cu 2px -0.004050 -0.007120 -0.018535 -0.013752 0.013852 -0.004418 1Cu 2py -0.003072 -0.011624 0.042728 -0.011568 0.009951 -0.002701 1Cu 3pz 0.000026 0.111829 0.020813 -0.010440 0.008364 0.007815 1Cu 3px 0.011090 0.018150 0.047399 0.033140 -0.032043 0.010103 1Cu 3py 0.006180 0.031466 -0.107897 0.022336 -0.022768 0.004672 1Cu 1dz2 0.004023 0.006057 0.001593 -0.009873 -0.005005 0.045437 1Cu 1dxz 0.005543 -0.008859 -0.001777 -0.003001 -0.004851 0.027600 1Cu 1dyz 0.000013 -0.004625 -0.006923 0.005239 0.003451 -0.020199 1Cu 1dx2y2 -0.010673 -0.006980 0.001556 -0.012649 0.004495 0.034564 1Cu 1dxy -0.003628 -0.003546 0.009754 0.018795 -0.021068 0.010976 1Cu 2dz2 -0.009908 -0.014367 -0.002813 0.024639 0.010928 -0.111811 1Cu 2dxz -0.014026 0.021761 0.004895 0.008744 0.009265 -0.065296 1Cu 2dyz 0.000207 0.011323 0.018841 -0.014445 -0.005940 0.047280 1Cu 2dx2y2 0.026390 0.016676 -0.004079 0.029828 -0.008323 -0.084310 1Cu 2dxy 0.009036 0.008935 -0.023960 -0.040804 0.046700 -0.026199 1Cu 3dz2 0.019206 0.023996 -0.002644 -0.041018 -0.007835 0.174182 1Cu 3dxz 0.029148 -0.040579 -0.014451 -0.023837 0.004834 0.088910 1Cu 3dyz -0.001188 -0.027422 -0.045914 0.025792 0.001152 -0.060728 1Cu 3dx2y2 -0.050473 -0.029931 0.008329 -0.035384 -0.008852 0.129848 1Cu 3dxy -0.018214 -0.021701 0.048084 0.049025 -0.056390 0.040488 1Cu 4pz -0.000474 -0.399040 -0.073881 0.041650 -0.027683 -0.040792 1Cu 4px -0.041321 -0.074211 -0.159349 -0.129319 0.116736 -0.045446 1Cu 4py -0.017042 -0.118330 0.404337 -0.100880 0.123465 -0.020972 1Cu 4dz2 0.016006 0.092405 0.030773 0.087788 -0.052534 -0.025544 1Cu 4dxz 0.026072 -0.056253 -0.020934 0.053615 -0.002554 0.075949 1Cu 4dyz 0.001382 0.174672 0.091606 0.053453 -0.038452 -0.097332 1Cu 4dx2y2 -0.044818 0.002404 -0.013887 -0.053612 -0.038132 0.022295 1Cu 4dxy -0.003512 0.089676 0.014876 0.000459 -0.035363 -0.014031 1Cu 1f0 0.003315 0.002681 -0.006465 0.018876 -0.019171 0.015397 1Cu 1f+1 -0.001198 0.023171 0.005047 -0.009321 0.006326 -0.005322 1Cu 1f-1 -0.001172 0.020817 -0.014256 0.004923 -0.010805 0.003320 1Cu 1f+2 -0.004573 -0.025510 -0.014631 -0.024295 0.021359 -0.012727 1Cu 1f-2 -0.002607 0.006969 -0.024991 0.005025 -0.011588 -0.000276 1Cu 1f+3 -0.004273 0.008445 0.020057 -0.033422 0.031740 0.007140 1Cu 1f-3 -0.004485 0.010415 -0.024382 0.001471 -0.010111 0.005902 2C 1s -0.000090 -0.000015 0.000302 -0.000101 0.000029 -0.000046 2C 2s 0.000032 -0.000110 0.000167 -0.000283 0.000273 -0.000044 2C 3s -0.013419 0.001426 0.029428 0.016003 -0.022910 0.003155 2C 4s 0.063584 -0.001846 -0.174059 -0.064129 0.132006 -0.015212 2C 5s 0.020278 -0.222832 -0.035902 0.153558 -0.127305 0.235964 2C 1pz -0.002718 0.001536 0.000370 0.004369 -0.002376 0.000169 2C 1px 0.000822 -0.003122 0.001709 0.001080 -0.000074 -0.000678 2C 1py -0.000863 -0.000443 0.001874 0.000961 -0.001258 -0.001237 2C 2pz 0.011597 -0.004745 -0.121297 -0.037433 0.067634 -0.034444 2C 2px 0.047939 0.030917 0.055937 -0.030211 0.015258 0.046410 2C 2py 0.035990 0.013258 -0.034906 -0.016714 0.050298 0.025096 2C 3pz 0.035880 -0.057320 0.018727 0.031625 -0.014255 0.083129 2C 3px -0.062897 0.015017 -0.091585 0.020170 -0.017819 -0.058129 2C 3py -0.016163 -0.037453 -0.035880 0.016030 -0.021024 0.004834 2C 1dz2 -0.001587 0.003394 -0.008330 -0.000337 -0.002985 -0.001653 2C 1dxz 0.005132 -0.005627 0.005984 -0.002569 0.005514 0.003358 2C 1dyz 0.003776 -0.000724 -0.005477 0.000798 0.002680 0.003698 2C 1dx2y2 0.003639 -0.000460 0.008430 -0.001495 -0.001619 0.004496 2C 1dxy -0.005243 -0.005801 -0.008370 0.001574 0.003795 -0.006653 2C 2dz2 0.044529 -0.000876 0.030610 -0.015469 0.014966 0.029907 2C 2dxz -0.044023 0.004686 -0.066540 0.010460 0.007093 -0.030078 2C 2dyz 0.007706 0.007469 -0.028722 -0.017817 0.018681 -0.012075 2C 2dx2y2 0.000128 0.007761 0.015867 -0.004553 -0.010414 -0.004884 2C 2dxy -0.040710 -0.002213 -0.064709 -0.000549 0.014460 -0.034435 2C 1f0 0.039530 0.007696 0.051189 -0.009064 -0.005281 0.032688 2C 1f+1 -0.032029 -0.009815 -0.045222 0.007363 0.000424 -0.026812 2C 1f-1 -0.026737 -0.012968 -0.048187 0.006432 -0.000261 -0.026271 2C 1f+2 -0.023643 -0.006512 -0.023177 0.004017 -0.001071 -0.019368 2C 1f-2 0.040030 0.017533 0.046064 -0.010543 0.011331 0.034593 2C 1f+3 0.049808 0.019165 0.068215 -0.014872 0.005857 0.045074 2C 1f-3 0.014015 0.002900 0.014717 -0.002871 0.000809 0.010362 3C 1s -0.000057 -0.000146 0.000151 -0.000067 -0.000400 0.000039 3C 2s -0.000142 0.000193 0.000222 0.000129 -0.000403 0.000306 3C 3s 0.001798 -0.031489 0.004777 -0.023974 -0.032818 -0.011128 3C 4s 0.002622 0.159649 -0.041398 0.132114 0.211735 0.050443 3C 5s -0.051598 0.187296 0.173113 -0.269629 -0.150411 0.030658 3C 1pz -0.000268 -0.001262 0.000491 -0.000775 -0.000937 -0.001163 3C 1px 0.002300 -0.004421 -0.002615 0.000508 -0.001653 -0.001498 3C 1py -0.001209 0.004681 -0.000847 0.002585 0.003371 0.001970 3C 2pz -0.023836 0.089251 -0.031030 0.030947 0.065685 0.051497 3C 2px 0.039019 -0.035090 0.009247 0.025962 0.048319 -0.026586 3C 2py -0.006933 -0.074161 0.029281 -0.076293 -0.128263 -0.020960 3C 3pz 0.027710 -0.011446 0.025769 -0.016013 -0.015277 -0.033187 3C 3px -0.071969 0.115780 0.038971 -0.046209 -0.012543 0.071634 3C 3py 0.007637 -0.041350 -0.032528 0.049308 0.032303 -0.009548 3C 1dz2 0.004728 -0.007929 0.003845 0.003905 0.000755 -0.005132 3C 1dxz -0.005723 0.009835 -0.004495 -0.000878 -0.002498 0.006871 3C 1dyz -0.002266 -0.002028 -0.004062 -0.002626 -0.007407 0.000897 3C 1dx2y2 0.001010 -0.004593 -0.001072 -0.001213 -0.009683 -0.001454 3C 1dxy -0.006169 0.005399 0.006786 -0.002425 0.000755 0.004560 3C 2dz2 0.033692 -0.054367 0.013531 0.002786 -0.006572 -0.024509 3C 2dxz -0.027132 0.054047 -0.006610 -0.006746 0.003313 0.021586 3C 2dyz -0.037859 0.031252 0.003123 -0.041690 -0.038003 0.024455 3C 2dx2y2 -0.023319 0.014299 0.012473 -0.018903 -0.035034 0.005058 3C 2dxy 0.052842 -0.084362 0.003167 0.008296 -0.014089 -0.049239 3C 1f0 -0.041077 0.051713 -0.011472 -0.011819 -0.010599 0.032909 3C 1f+1 0.038111 -0.050790 0.014710 0.012111 0.001894 -0.032335 3C 1f-1 0.027451 -0.034013 0.008400 0.005183 0.003514 -0.023254 3C 1f+2 0.025129 -0.036920 0.012382 -0.000091 -0.007866 -0.024833 3C 1f-2 -0.035247 0.040565 -0.015716 -0.010193 -0.001184 0.029127 3C 1f+3 -0.051689 0.076416 -0.015324 -0.013720 -0.008211 0.042986 3C 1f-3 -0.009456 0.013250 0.000433 -0.003620 -0.009163 0.007776 4C 1s -0.000036 -0.000203 -0.000373 -0.000637 -0.000519 -0.000474 4C 2s -0.000351 -0.000678 -0.000494 -0.000417 -0.001419 -0.000756 4C 3s 0.017438 0.028354 -0.031925 -0.051330 0.033015 -0.016073 4C 4s -0.073325 -0.129245 0.164485 0.278100 -0.121687 0.094295 4C 5s -0.022198 -0.175769 -0.135947 -0.005923 0.126056 -0.059119 4C 1pz 0.000183 -0.000884 0.010439 0.001910 -0.007147 0.003869 4C 1px 0.001471 0.004446 -0.000505 0.005584 0.001470 0.002787 4C 1py -0.000415 0.001734 0.003921 0.002066 -0.000776 0.001795 4C 2pz 0.024819 0.012242 -0.107956 0.039734 0.027237 0.018690 4C 2px -0.014655 -0.096771 0.035398 -0.081666 0.182409 -0.049785 4C 2py 0.015970 -0.030446 -0.035700 -0.006034 0.078260 -0.000785 4C 3pz 0.004299 -0.264300 -0.154609 0.130478 -0.033910 0.178685 4C 3px 0.049055 -0.102158 0.004587 0.077075 -0.002016 0.049391 4C 3py 0.025366 -0.195561 -0.082640 0.114692 -0.011816 0.134566 4C 1dz2 -0.025056 -0.006989 -0.030652 0.005357 -0.001303 -0.020829 4C 1dxz 0.032727 0.016714 0.038716 -0.017351 0.015374 0.016090 4C 1dyz 0.025486 0.017193 0.039470 -0.011488 0.007232 0.014309 4C 1dx2y2 0.040177 0.011855 0.058711 0.002845 -0.004861 0.038643 4C 1dxy -0.056491 -0.020546 -0.075731 0.019778 0.005826 -0.039446 4C 2dz2 0.014360 0.018278 0.031661 0.004556 -0.069012 0.003801 4C 2dxz -0.033722 -0.021732 0.012144 -0.047691 0.050092 -0.019002 4C 2dyz -0.012480 -0.018652 0.035732 0.033578 -0.033836 0.029634 4C 2dx2y2 0.000906 -0.021228 -0.008636 0.022315 0.015526 0.038140 4C 2dxy -0.034077 -0.038354 0.002799 0.009045 0.039338 -0.042371 4C 1f0 0.059402 0.026079 0.072094 -0.022203 0.017493 0.046539 4C 1f+1 -0.049487 -0.018050 -0.078076 0.012383 -0.013215 -0.044267 4C 1f-1 -0.035834 -0.011853 -0.069298 0.014568 -0.002967 -0.028660 4C 1f+2 -0.030469 -0.010209 -0.038447 0.025230 -0.014342 -0.015855 4C 1f-2 0.038497 0.005913 0.049591 -0.013021 0.000398 0.029486 4C 1f+3 0.080698 0.027704 0.096992 -0.000450 -0.001253 0.065050 4C 1f-3 0.029029 0.014794 0.028101 -0.006256 -0.014954 0.020089 5C 1s 0.000002 0.000115 0.000001 0.000641 -0.000816 -0.000018 5C 2s 0.000106 -0.000145 0.000282 0.000564 -0.002115 -0.000247 5C 3s 0.003770 0.008991 -0.016980 0.027799 0.079749 0.003450 5C 4s -0.022163 -0.016758 0.077416 -0.157494 -0.341093 -0.009594 5C 5s 0.017500 0.191466 0.069587 0.099634 -0.017331 -0.015988 5C 1pz 0.000249 -0.007092 0.001472 -0.008279 -0.003433 -0.000173 5C 1px -0.002108 0.009014 0.004233 0.004933 -0.011975 0.001390 5C 1py 0.002906 0.004800 -0.001991 0.010227 0.004486 0.000800 5C 2pz 0.009962 0.084936 0.020023 0.096994 0.098225 0.007958 5C 2px -0.041956 -0.029151 -0.137493 -0.153803 -0.066605 0.056885 5C 2py -0.020675 -0.098491 0.001563 -0.105335 -0.116695 -0.016665 5C 3pz -0.044213 0.191197 0.116027 -0.121151 -0.077720 0.028469 5C 3px 0.038784 0.038442 0.030385 -0.031535 -0.031402 0.002260 5C 3py 0.042798 -0.279740 -0.196727 0.194405 0.128137 -0.041638 5C 1dz2 0.036672 -0.050278 0.013123 0.014839 0.004802 -0.024690 5C 1dxz -0.057310 0.081436 -0.021060 -0.012106 -0.000323 0.040930 5C 1dyz -0.000932 0.006422 0.003630 -0.003135 -0.008607 0.000840 5C 1dx2y2 -0.006401 0.009360 0.002413 -0.016478 -0.012742 0.007556 5C 1dxy -0.049170 0.067405 -0.014398 -0.016801 0.002043 0.033856 5C 2dz2 0.030119 -0.021977 0.013370 0.049984 0.037465 -0.037852 5C 2dxz -0.027179 -0.014169 -0.026767 -0.042448 -0.044158 0.047021 5C 2dyz -0.022623 0.028923 -0.048880 0.001732 0.045194 0.027067 5C 2dx2y2 -0.029485 0.047381 -0.034180 -0.025068 -0.009327 0.038778 5C 2dxy 0.048329 -0.003634 0.039001 0.095995 0.081949 -0.001958 5C 1f0 -0.069739 0.078373 -0.026458 -0.028607 -0.021652 0.047125 5C 1f+1 0.060072 -0.072911 0.020850 0.019017 0.019254 -0.047531 5C 1f-1 0.042957 -0.062265 0.015840 0.007858 0.003358 -0.036444 5C 1f+2 0.032545 -0.048220 0.011615 0.016231 0.005426 -0.017823 5C 1f-2 -0.035597 0.055069 -0.001665 -0.002282 -0.009719 0.029093 5C 1f+3 -0.066463 0.096822 -0.024818 -0.003588 0.015256 0.054713 5C 1f-3 -0.020625 0.024000 -0.011456 -0.006725 0.008887 0.016225 6C 1s 0.000001 0.000126 0.000009 -0.000652 -0.000832 0.000001 6C 2s -0.000110 -0.000137 0.000262 -0.000559 -0.002131 0.000196 6C 3s -0.001987 0.010867 -0.012711 -0.031831 0.077135 -0.001926 6C 4s 0.013217 -0.026250 0.056716 0.178001 -0.326677 0.002967 6C 5s -0.016022 0.192166 0.063501 -0.094998 -0.013362 0.009042 6C 1pz 0.000256 0.007216 -0.001377 -0.008249 0.003732 -0.000105 6C 1px -0.002214 -0.008916 -0.004073 0.004575 0.011736 0.001854 6C 1py 0.002953 -0.005168 0.001860 0.010335 -0.004832 0.000653 6C 2pz 0.010177 -0.086246 -0.020871 0.094613 -0.104030 0.004968 6C 2px -0.041392 0.027083 0.136817 -0.145084 0.072110 0.059464 6C 2py -0.020542 0.102510 0.000194 -0.104774 0.124130 -0.014166 6C 3pz -0.045533 -0.187235 -0.115342 -0.123908 0.076079 0.038455 6C 3px 0.038294 -0.035667 -0.029329 -0.031905 0.033232 0.007055 6C 3py 0.047208 0.274424 0.194376 0.198622 -0.126854 -0.057935 6C 1dz2 -0.036382 -0.049878 0.013617 -0.014908 0.004477 0.025000 6C 1dxz 0.057727 0.081676 -0.021438 0.011897 -0.000396 -0.041120 6C 1dyz 0.001209 0.006668 0.003639 0.002738 -0.008960 -0.001634 6C 1dx2y2 0.005858 0.008965 0.002046 0.016112 -0.012714 -0.007858 6C 1dxy 0.048945 0.067030 -0.014932 0.016959 0.002293 -0.033946 6C 2dz2 -0.029216 -0.020830 0.015143 -0.050411 0.037051 0.037943 6C 2dxz 0.027831 -0.013627 -0.026464 0.040486 -0.047961 -0.047953 6C 2dyz 0.023616 0.030934 -0.045697 -0.005776 0.043440 -0.025832 6C 2dx2y2 0.029797 0.048603 -0.034932 0.024257 -0.008318 -0.039830 6C 2dxy -0.048269 -0.002770 0.039981 -0.093422 0.086511 0.005252 6C 1f0 -0.069568 -0.077544 0.026904 -0.028274 0.021931 0.046767 6C 1f+1 0.059965 0.072988 -0.021830 0.019323 -0.018804 -0.047914 6C 1f-1 0.043086 0.062135 -0.016180 0.007765 -0.003128 -0.035674 6C 1f+2 0.032731 0.048540 -0.011700 0.015789 -0.005233 -0.018159 6C 1f-2 -0.035560 -0.054894 0.002595 -0.003414 0.009102 0.028984 6C 1f+3 -0.066368 -0.096849 0.024698 -0.002649 -0.014982 0.053544 6C 1f-3 -0.020848 -0.024286 0.012332 -0.007365 -0.009665 0.015843 7C 1s 0.000055 -0.000179 -0.000405 0.000639 -0.000531 0.000502 7C 2s 0.000387 -0.000624 -0.000555 0.000398 -0.001424 0.000786 7C 3s -0.017232 0.026058 -0.031741 0.054846 0.029931 0.018977 7C 4s 0.071285 -0.120257 0.165414 -0.295472 -0.106165 -0.108699 7C 5s 0.021573 -0.177878 -0.137485 0.002270 0.127157 0.070588 7C 1pz 0.000005 0.000666 -0.010672 0.002454 0.007339 0.003849 7C 1px 0.001456 -0.004387 0.000527 0.005356 -0.001336 0.002943 7C 1py -0.000877 -0.001725 -0.003586 0.002284 0.000958 0.001683 7C 2pz 0.029678 -0.009435 0.108256 0.033155 -0.030134 0.017481 7C 2px -0.016906 0.095459 -0.033604 -0.076944 -0.186822 -0.044537 7C 2py 0.020561 0.030696 0.033124 -0.008364 -0.082530 0.002074 7C 3pz 0.009940 0.260515 0.153377 0.133147 0.029799 0.167437 7C 3px 0.048516 0.102257 -0.003418 0.077943 -0.000207 0.042839 7C 3py 0.032135 0.191731 0.078194 0.116211 0.009068 0.127959 7C 1dz2 0.024716 -0.007227 -0.030233 -0.005275 -0.001529 0.020793 7C 1dxz -0.031906 0.016617 0.038710 0.017114 0.015369 -0.016397 7C 1dyz -0.024844 0.016851 0.039568 0.011260 0.007550 -0.014845 7C 1dx2y2 -0.040543 0.012413 0.059533 -0.002854 -0.004504 -0.039365 7C 1dxy 0.055725 -0.020387 -0.075939 -0.019961 0.005900 0.039054 7C 2dz2 -0.014773 0.019653 0.032847 -0.004940 -0.071409 -0.002916 7C 2dxz 0.035028 -0.020798 0.012042 0.045419 0.049876 0.017812 7C 2dyz 0.014649 -0.016851 0.034184 -0.036732 -0.034002 -0.028954 7C 2dx2y2 -0.004417 -0.020588 -0.006155 -0.022035 0.018745 -0.041039 7C 2dxy 0.033382 -0.037524 0.003690 -0.011788 0.042341 0.038464 7C 1f0 0.057635 -0.025720 -0.071511 -0.022608 -0.017353 0.045793 7C 1f+1 -0.049209 0.018309 0.078469 0.011547 0.013822 -0.045208 7C 1f-1 -0.035105 0.012165 0.070117 0.013532 0.002999 -0.029785 7C 1f+2 -0.031180 0.010373 0.039702 0.026019 0.013760 -0.016728 7C 1f-2 0.038162 -0.005921 -0.049636 -0.012900 -0.000304 0.029440 7C 1f+3 0.080040 -0.027969 -0.097435 -0.000474 0.000664 0.063926 7C 1f-3 0.029473 -0.014854 -0.029120 -0.006771 0.015407 0.019556 8C 1s 0.000068 -0.000162 0.000150 0.000089 -0.000410 -0.000046 8C 2s 0.000168 0.000188 0.000237 -0.000117 -0.000419 -0.000324 8C 3s -0.002778 -0.033119 0.002893 0.025542 -0.032847 0.011149 8C 4s 0.001026 0.168212 -0.032166 -0.140123 0.214073 -0.048508 8C 5s 0.055258 0.178484 0.171180 0.274521 -0.150636 -0.044849 8C 1pz -0.000174 0.001301 -0.000343 -0.000813 0.000947 -0.001222 8C 1px 0.002443 0.004532 0.002730 0.000356 0.001533 -0.001452 8C 1py -0.001471 -0.004833 0.000557 0.002692 -0.003338 0.002012 8C 2pz -0.022498 -0.088455 0.027775 0.033596 -0.067549 0.048545 8C 2px 0.039012 0.034198 -0.012056 0.028751 -0.047533 -0.028542 8C 2py -0.003534 0.080003 -0.024589 -0.079994 0.129849 -0.019887 8C 3pz 0.025492 0.010362 -0.025431 -0.016979 0.015674 -0.029363 8C 3px -0.073641 -0.115867 -0.038115 -0.047110 0.011928 0.073315 8C 3py 0.007377 0.038711 0.033406 0.049483 -0.032388 -0.012051 8C 1dz2 -0.004662 -0.007751 0.003869 -0.003772 0.000672 0.004982 8C 1dxz 0.005666 0.009874 -0.004440 0.000805 -0.002428 -0.007006 8C 1dyz 0.002250 -0.002334 -0.004233 0.002921 -0.007437 -0.000867 8C 1dx2y2 -0.000966 -0.004574 -0.001302 0.001551 -0.009698 0.000976 8C 1dxy 0.006243 0.005294 0.006668 0.002595 0.000708 -0.004348 8C 2dz2 -0.032977 -0.053153 0.012813 -0.002098 -0.006920 0.023531 8C 2dxz 0.027792 0.054867 -0.006623 0.006325 0.003504 -0.022191 8C 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-0.088287 33O 1dz2 0.045086 -0.016745 -0.036123 0.007065 -0.000926 -0.000334 33O 1dxz 0.004588 -0.004422 0.003540 -0.002630 -0.015464 -0.020855 33O 1dyz -0.031272 -0.005826 0.034935 0.007667 0.005608 0.001008 33O 1dx2y2 0.007096 0.002067 0.000226 0.008525 -0.005968 -0.025663 33O 1dxy 0.025996 -0.017204 -0.029861 -0.009106 -0.006559 0.022376 33O 2dz2 -0.007852 0.000624 0.022580 0.017136 0.009644 -0.006570 33O 2dxz 0.003335 -0.003666 -0.001220 -0.024437 -0.020148 -0.011491 33O 2dyz 0.013584 -0.013153 -0.013232 0.004488 0.007910 0.015975 33O 2dx2y2 0.007485 -0.000084 -0.010746 0.007762 0.006000 0.009079 33O 2dxy -0.018907 0.003810 0.028731 0.001932 -0.003642 -0.016382 33O 1f0 0.284288 -0.110235 -0.401815 -0.077710 -0.020328 0.286896 33O 1f+1 0.016056 -0.006519 -0.044029 -0.004175 -0.005075 0.041327 33O 1f-1 -0.026149 0.006580 0.028146 0.024637 0.013346 -0.002100 33O 1f+2 0.069796 -0.036318 -0.141116 -0.037220 -0.005832 0.113701 33O 1f-2 0.089002 -0.034148 -0.128078 -0.031954 -0.005200 0.083531 33O 1f+3 0.149743 -0.045378 -0.158228 -0.016505 -0.023943 0.088360 33O 1f-3 -0.080909 0.030346 0.108034 0.032617 -0.005237 -0.069132 34O 1s -0.000290 -0.000170 0.001040 -0.000013 0.000332 0.000385 34O 2s -0.001147 -0.000687 0.003194 -0.000437 0.001407 0.001420 34O 3s 0.016043 0.008226 -0.030138 0.014403 -0.023541 -0.017868 34O 4s -0.057157 -0.038051 0.043625 -0.055600 0.074154 0.055061 34O 5s -0.032613 0.035512 0.222155 -0.242342 0.159130 0.030601 34O 1pz -0.002161 -0.012088 0.016735 -0.000301 -0.002094 0.022882 34O 1px 0.001862 -0.000453 -0.003458 0.005435 -0.002954 0.000732 34O 1py 0.000561 -0.013755 -0.010487 -0.009268 0.006425 0.013755 34O 2pz -0.019848 -0.009943 -0.031023 -0.010089 0.004899 -0.034117 34O 2px -0.033891 -0.009370 0.041979 -0.080476 0.063861 0.024143 34O 2py -0.020711 0.004826 0.026417 0.033195 -0.033123 -0.018503 34O 3pz 0.047533 0.037841 -0.051324 0.071079 -0.024306 -0.055121 34O 3px 0.008454 -0.055358 -0.041677 -0.026486 0.026872 0.026471 34O 3py 0.017144 0.044437 0.065638 -0.075800 0.063597 -0.023288 34O 1dz2 0.017765 0.008201 -0.001877 -0.003369 -0.012252 0.029113 34O 1dxz 0.039201 0.044585 -0.009371 0.001310 0.002272 -0.020764 34O 1dyz -0.019609 -0.019770 -0.014346 0.001540 0.008182 -0.007810 34O 1dx2y2 0.026219 0.018960 -0.010568 -0.006082 0.000184 0.005747 34O 1dxy 0.025300 0.027102 -0.010251 0.012904 -0.007597 -0.022552 34O 2dz2 0.010295 0.005151 -0.006382 0.013983 -0.014217 -0.005744 34O 2dxz -0.022766 -0.031904 0.009968 -0.009092 0.004385 0.012939 34O 2dyz 0.003675 0.002216 -0.010264 0.002418 -0.000761 -0.002621 34O 2dx2y2 -0.011514 -0.014495 0.006189 -0.024645 0.017666 0.012969 34O 2dxy -0.009491 -0.020056 -0.000794 0.006802 -0.014589 0.006520 34O 1f0 -0.025159 -0.043434 0.003897 0.005182 -0.012564 0.020730 34O 1f+1 0.223786 0.278702 -0.072953 0.052663 -0.022788 -0.166491 34O 1f-1 -0.113983 -0.207234 0.069294 -0.048601 -0.002522 0.176403 34O 1f+2 0.045887 0.053866 -0.015475 0.027212 -0.007245 -0.039432 34O 1f-2 -0.145857 -0.200992 0.054802 -0.031063 0.017521 0.139567 34O 1f+3 -0.179676 -0.224535 0.059981 -0.051007 0.020247 0.140918 34O 1f-3 0.086590 0.122089 -0.033220 0.025154 0.002219 -0.081725 35O 1s 0.000126 0.000980 -0.000315 -0.000087 -0.000101 -0.000210 35O 2s 0.000288 0.002979 -0.001077 -0.000292 -0.000789 -0.000635 35O 3s 0.002280 -0.028285 0.012877 0.002928 0.020881 0.006800 35O 4s -0.031867 0.028820 -0.021788 -0.018316 -0.106245 -0.031985 35O 5s -0.003291 0.362209 -0.046156 0.097652 -0.060351 0.123898 35O 1pz -0.000692 0.009849 -0.009018 -0.009235 0.004848 0.008327 35O 1px -0.002324 -0.004435 -0.000665 -0.008759 0.006829 0.002407 35O 1py -0.001971 0.012174 0.014253 0.003049 0.003655 -0.023560 35O 2pz 0.022087 -0.025660 -0.008155 0.019070 -0.026277 0.001179 35O 2px -0.001507 0.037460 -0.029620 0.027530 -0.073040 0.010475 35O 2py -0.030087 -0.002572 -0.003616 0.000998 -0.032006 0.034384 35O 3pz -0.022148 -0.095782 0.047351 -0.015711 0.022413 -0.063854 35O 3px -0.018829 0.090751 0.058115 0.050855 -0.027580 -0.055398 35O 3py 0.031083 -0.038644 -0.007952 0.029003 -0.030512 0.017996 35O 1dz2 -0.023621 0.011895 0.016334 -0.003916 0.006079 0.022987 35O 1dxz -0.030379 0.007312 0.029333 0.001419 0.002666 -0.005852 35O 1dyz 0.007476 0.019108 -0.004068 0.006707 0.007012 -0.019322 35O 1dx2y2 -0.039807 0.008329 0.044462 0.013371 -0.008984 -0.007121 35O 1dxy 0.024099 -0.005983 -0.030490 -0.006591 0.002061 0.031862 35O 2dz2 0.000165 -0.000554 0.002174 -0.004932 0.010213 -0.000991 35O 2dxz 0.013171 -0.004185 -0.023740 -0.006703 -0.010900 0.012858 35O 2dyz 0.004562 0.010671 -0.008743 -0.004076 -0.001503 0.002009 35O 2dx2y2 0.016164 -0.002891 -0.031522 0.005195 -0.014834 0.018592 35O 2dxy -0.021894 0.016668 0.019804 0.005331 -0.011041 -0.010746 35O 1f0 -0.074397 0.042883 0.137909 0.038173 0.008905 -0.135768 35O 1f+1 -0.194142 0.078779 0.267906 0.054022 0.027754 -0.164232 35O 1f-1 -0.095408 0.025614 0.098937 0.028572 0.012958 -0.068683 35O 1f+2 -0.163148 0.068918 0.238537 0.060294 0.003048 -0.179486 35O 1f-2 0.070638 -0.005731 -0.067801 -0.003801 0.009640 0.018681 35O 1f+3 0.095561 -0.033320 -0.138450 -0.020459 -0.003747 0.093708 35O 1f-3 0.140306 -0.049604 -0.179911 -0.038253 -0.014797 0.111912 618 619 620 621 622 623 5.46120 5.46217 5.48505 5.48561 5.52030 5.52317 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.001161 0.000064 -0.000522 -0.000311 0.000214 0.000384 0Cu 2s -0.001576 0.000127 -0.000761 -0.000476 0.000392 0.000587 0Cu 3s -0.018648 0.001091 -0.008459 -0.005097 0.003620 0.006272 0Cu 4s 0.031783 -0.002091 0.014985 0.008665 -0.006554 -0.011228 0Cu 5s -0.056020 0.022035 -0.061976 -0.015457 0.017124 0.024535 0Cu 6s -0.012428 -0.013913 0.004361 0.005428 -0.003266 0.001600 0Cu 1pz -0.003622 -0.002665 -0.001626 0.000796 0.001533 -0.013324 0Cu 1px -0.000864 -0.000049 -0.000893 -0.000047 -0.000501 -0.003446 0Cu 1py 0.000354 0.000330 0.000324 -0.000328 0.008006 -0.004043 0Cu 2pz 0.014905 0.011526 0.006792 -0.003803 -0.006080 0.052575 0Cu 2px 0.003477 0.000081 0.003885 0.000052 0.001798 0.013591 0Cu 2py -0.001371 -0.001393 -0.001334 0.001378 -0.031621 0.015821 0Cu 3pz -0.031401 -0.028654 -0.014569 0.012087 0.009918 -0.083231 0Cu 3px -0.007095 0.000419 -0.009582 0.000939 -0.001170 -0.021571 0Cu 3py 0.002207 0.003085 0.002775 -0.003216 0.050323 -0.023841 0Cu 1dz2 -0.020316 -0.006381 0.000825 -0.003522 -0.001285 -0.000431 0Cu 1dxz 0.012567 0.017622 -0.003502 0.012476 -0.000093 -0.000787 0Cu 1dyz 0.018557 0.014819 -0.006845 0.004947 -0.000122 0.004180 0Cu 1dx2y2 -0.008188 0.006132 -0.001772 -0.000594 -0.000853 -0.001672 0Cu 1dxy -0.003290 0.003686 -0.002164 -0.000436 0.000323 0.001031 0Cu 2dz2 0.046213 0.011485 -0.000124 0.006497 0.002815 0.001708 0Cu 2dxz -0.026431 -0.038538 0.006726 -0.026726 -0.000151 0.000176 0Cu 2dyz -0.042944 -0.036252 0.017929 -0.010620 0.000681 -0.010459 0Cu 2dx2y2 0.022135 -0.013016 0.003662 0.002737 0.002594 0.004044 0Cu 2dxy 0.007959 -0.009370 0.005728 0.001444 0.000933 -0.003210 0Cu 3dz2 -0.050643 0.007278 -0.012364 0.004288 -0.003669 -0.001299 0Cu 3dxz 0.024443 0.037913 -0.001856 0.029066 0.003125 0.003594 0Cu 3dyz 0.065577 0.072297 -0.048179 0.025849 -0.004225 0.021347 0Cu 3dx2y2 -0.046424 0.009714 -0.004434 -0.010825 -0.007402 -0.006675 0Cu 3dxy -0.011768 0.020893 -0.015344 -0.000614 -0.007324 0.008345 0Cu 4pz 0.183370 0.171078 0.028628 -0.022555 0.004071 -0.071480 0Cu 4px 0.050255 0.020085 0.036285 0.005147 -0.020929 -0.013629 0Cu 4py -0.016017 -0.012566 -0.010587 0.016892 0.040444 -0.035531 0Cu 4dz2 -0.263989 -0.240978 0.052433 -0.134222 0.004254 0.004888 0Cu 4dxz 0.201378 0.252437 -0.015627 0.050724 0.013222 -0.017424 0Cu 4dyz -0.359519 -0.296473 0.238284 -0.508091 -0.005398 -0.064540 0Cu 4dx2y2 0.029854 0.029316 0.046908 -0.082878 -0.009641 -0.004809 0Cu 4dxy -0.135151 -0.115530 0.096536 -0.196368 0.021759 -0.036935 0Cu 1f0 -0.003786 -0.004386 0.007239 -0.023392 -0.051311 -0.013436 0Cu 1f+1 -0.017118 -0.025825 0.022296 -0.031747 -0.012098 0.041875 0Cu 1f-1 -0.022446 -0.026777 0.005975 -0.006471 -0.084991 0.170154 0Cu 1f+2 0.021478 0.027935 -0.011153 0.018489 -0.009833 -0.139330 0Cu 1f-2 0.023936 0.019686 -0.006996 0.017856 -0.073081 0.026786 0Cu 1f+3 -0.017714 -0.025781 0.009339 -0.011819 0.032203 0.056223 0Cu 1f-3 -0.004825 -0.009952 0.004576 -0.007786 -0.026084 0.008799 1Cu 1s 0.001173 -0.000155 -0.000289 0.000484 0.000206 0.000372 1Cu 2s 0.001589 -0.000172 -0.000409 0.000724 0.000377 0.000568 1Cu 3s 0.018833 -0.002429 -0.004660 0.007896 0.003476 0.006075 1Cu 4s -0.032097 0.003940 0.008461 -0.013650 -0.006268 -0.010873 1Cu 5s 0.055620 0.011382 -0.046687 0.037695 0.016543 0.023804 1Cu 6s 0.013002 -0.015912 0.000684 -0.006052 -0.003280 0.001784 1Cu 1pz -0.003471 0.002880 0.001802 -0.000135 -0.001564 0.013345 1Cu 1px -0.000783 0.000037 0.000726 -0.000459 0.000490 0.003459 1Cu 1py 0.000340 -0.000344 -0.000445 -0.000107 -0.008009 0.004056 1Cu 2pz 0.014253 -0.012414 -0.007764 0.000149 0.006205 -0.052672 1Cu 2px 0.003130 -0.000023 -0.003231 0.001852 -0.001752 -0.013647 1Cu 2py -0.001310 0.001443 0.001838 0.000463 0.031637 -0.015890 1Cu 3pz -0.029799 0.030526 0.018618 0.003117 -0.010144 0.083455 1Cu 3px -0.006264 -0.000543 0.008460 -0.003577 0.001076 0.021685 1Cu 3py 0.002030 -0.003121 -0.003944 -0.001279 -0.050386 0.024105 1Cu 1dz2 0.019912 -0.009379 0.002168 0.002724 -0.001207 -0.000581 1Cu 1dxz -0.011542 0.017728 -0.009449 -0.009144 -0.000104 -0.000892 1Cu 1dyz -0.017557 0.016861 -0.008380 -0.000908 -0.000186 0.004218 1Cu 1dx2y2 0.008734 0.003597 -0.000975 0.001474 -0.000810 -0.001781 1Cu 1dxy 0.003500 0.002836 -0.001668 0.001496 0.000289 0.000921 1Cu 2dz2 -0.045417 0.018573 -0.002630 -0.005747 0.002639 0.002058 1Cu 2dxz 0.024267 -0.038629 0.019631 0.019989 -0.000153 0.000498 1Cu 2dyz 0.040566 -0.040982 0.020824 0.000366 0.000813 -0.010532 1Cu 2dx2y2 -0.023355 -0.006710 0.001223 -0.004402 0.002461 0.004288 1Cu 2dxy -0.008520 -0.007295 0.004236 -0.004239 0.001000 -0.002846 1Cu 3dz2 0.050770 -0.002059 -0.013882 0.002727 -0.003418 -0.001745 1Cu 3dxz -0.022926 0.037972 -0.017062 -0.024510 0.003172 0.002788 1Cu 3dyz -0.061068 0.078960 -0.054572 0.001435 -0.004196 0.021346 1Cu 3dx2y2 0.047904 -0.001170 0.002452 0.012017 -0.007071 -0.006904 1Cu 3dxy 0.013412 0.017270 -0.012564 0.008729 -0.007414 0.007240 1Cu 4pz 0.173492 -0.181360 -0.036433 -0.004893 -0.004425 0.071620 1Cu 4px 0.045672 -0.021450 -0.027111 0.020272 0.021002 0.013408 1Cu 4py -0.013914 0.013297 0.017667 0.009678 -0.040577 0.033980 1Cu 4dz2 0.246542 -0.256932 0.105974 0.087553 0.003231 0.005537 1Cu 4dxz -0.185695 0.261802 -0.039735 -0.037513 0.014253 -0.018242 1Cu 4dyz 0.337501 -0.313866 0.451800 0.321962 -0.006795 -0.064700 1Cu 4dx2y2 -0.026457 0.031895 0.081386 0.050363 -0.008858 -0.005121 1Cu 4dxy 0.123965 -0.119437 0.180027 0.123572 0.023405 -0.036005 1Cu 1f0 -0.003451 0.004112 -0.017787 -0.016695 0.051373 0.012471 1Cu 1f+1 -0.015632 0.027221 -0.034834 -0.016703 0.012447 -0.042272 1Cu 1f-1 -0.021126 0.028165 -0.008272 -0.002738 0.084632 -0.170786 1Cu 1f+2 0.019055 -0.028517 0.018867 0.010144 0.009910 0.139029 1Cu 1f-2 0.022048 -0.020808 0.014277 0.011660 0.072666 -0.027023 1Cu 1f+3 -0.016623 0.026984 -0.013801 -0.005638 -0.031942 -0.056203 1Cu 1f-3 -0.004764 0.009983 -0.008064 -0.004975 0.026050 -0.008646 2C 1s -0.000030 -0.000414 0.000148 -0.000084 -0.000372 -0.000428 2C 2s 0.000153 0.000029 -0.000236 0.000146 -0.000862 -0.000353 2C 3s -0.016707 -0.054321 0.036169 -0.020085 -0.001418 -0.020973 2C 4s 0.072003 0.266447 -0.145435 0.100633 0.043137 0.105869 2C 5s -0.617126 0.252146 -0.328607 -0.031321 0.006922 0.081811 2C 1pz -0.000355 -0.005807 0.004961 -0.003500 -0.001138 0.008700 2C 1px 0.000469 -0.001201 0.001303 0.000796 0.013449 -0.030432 2C 1py 0.003075 -0.003243 0.002643 -0.000758 0.001285 -0.007224 2C 2pz 0.011275 0.119561 -0.051210 0.050153 0.041414 -0.062539 2C 2px 0.041529 0.017650 -0.003477 0.027486 -0.107154 0.250236 2C 2py -0.004689 0.070116 -0.024502 0.030584 0.030124 0.071578 2C 3pz -0.115266 0.086210 -0.090585 0.003588 0.018493 0.028551 2C 3px -0.085356 -0.000803 -0.029397 -0.027662 0.010936 0.012006 2C 3py -0.082838 0.050815 -0.062250 0.001640 -0.032777 0.012801 2C 1dz2 -0.002374 0.008776 -0.004697 0.002719 -0.016449 -0.024070 2C 1dxz 0.003418 -0.005105 0.004319 0.001715 -0.029508 0.032215 2C 1dyz -0.000916 0.011937 -0.006923 0.001971 0.024067 0.003178 2C 1dx2y2 0.001462 -0.002295 0.001993 0.000464 -0.018669 -0.003393 2C 1dxy -0.003086 -0.005434 0.001899 -0.001563 -0.010231 0.030317 2C 2dz2 0.012045 0.034666 -0.010399 0.016835 0.009621 -0.112756 2C 2dxz -0.030374 -0.011329 0.001007 -0.006064 -0.100888 0.179677 2C 2dyz 0.018938 0.039362 -0.015284 0.024091 0.042368 0.002779 2C 2dx2y2 0.017208 -0.008878 0.002226 0.003653 -0.020231 0.003869 2C 2dxy -0.010475 -0.008934 0.001134 -0.011730 -0.048714 0.139111 2C 1f0 0.013286 0.018518 -0.007791 0.009617 -0.005789 -0.090591 2C 1f+1 -0.012474 -0.008566 0.001440 -0.001584 -0.050409 0.085342 2C 1f-1 -0.005415 0.013639 -0.012024 0.006548 0.009796 -0.025948 2C 1f+2 -0.006640 -0.016607 0.007941 -0.002530 -0.046129 0.010444 2C 1f-2 0.011021 0.001558 0.001589 -0.003788 -0.054402 0.110373 2C 1f+3 0.008642 0.000437 0.003866 -0.002076 -0.005063 0.015344 2C 1f-3 0.008660 0.010294 -0.005961 0.003642 0.035000 -0.028248 3C 1s -0.000066 0.000165 -0.000007 -0.000100 -0.000118 0.000144 3C 2s -0.000222 -0.000183 0.000448 -0.000175 -0.000421 -0.000090 3C 3s -0.007185 0.031672 -0.034928 0.001836 -0.002906 0.017127 3C 4s 0.047471 -0.144306 0.147113 0.011628 0.044073 -0.077765 3C 5s -0.408400 -0.304724 0.261567 -0.128895 0.061484 -0.046223 3C 1pz 0.000549 0.002653 -0.002237 0.000539 0.001381 0.002771 3C 1px -0.001171 -0.000257 -0.002181 -0.000573 -0.013310 -0.009481 3C 1py 0.000594 -0.003985 0.004775 -0.000691 -0.003939 -0.004203 3C 2pz 0.019675 -0.033068 0.027212 0.016193 0.028828 -0.022012 3C 2px -0.020696 -0.009796 0.010139 -0.016764 0.126700 0.076032 3C 2py -0.020681 0.057975 -0.056670 -0.022957 0.009414 0.051776 3C 3pz -0.063868 -0.063088 0.051213 -0.030665 -0.033087 -0.027947 3C 3px 0.018817 -0.023788 0.045362 0.026899 -0.002227 -0.012500 3C 3py 0.103431 0.080137 -0.069692 0.043718 -0.036131 0.008139 3C 1dz2 0.000764 0.003504 -0.001736 0.001348 0.021563 0.008732 3C 1dxz 0.001772 -0.005886 0.003768 -0.000102 0.022992 0.010643 3C 1dyz 0.002122 0.002824 -0.004336 -0.002404 -0.018003 -0.002994 3C 1dx2y2 -0.000576 -0.003314 0.001429 -0.001733 0.032966 0.018366 3C 1dxy 0.005091 0.010397 -0.004319 0.004054 -0.015441 -0.009575 3C 2dz2 -0.015204 0.012010 -0.008732 -0.007240 0.002618 -0.006053 3C 2dxz 0.013261 -0.023935 0.015321 0.010393 0.054503 0.032595 3C 2dyz -0.006982 0.016257 -0.014394 -0.007367 -0.010815 0.016675 3C 2dx2y2 0.019116 0.000472 0.002981 0.005276 0.081110 0.057877 3C 2dxy -0.020711 0.004677 -0.016218 -0.005869 -0.080985 -0.051157 3C 1f0 0.011771 0.006649 0.000012 0.001731 0.015697 0.012099 3C 1f+1 -0.009884 -0.007856 0.002181 0.001390 0.010193 -0.002522 3C 1f-1 -0.009301 -0.006213 -0.000175 -0.003259 -0.035049 -0.010320 3C 1f+2 -0.002539 -0.003596 -0.002056 0.000604 0.036274 0.028964 3C 1f-2 0.007400 0.015769 -0.010342 -0.001086 -0.057266 -0.031529 3C 1f+3 0.012418 -0.011693 0.014071 0.000292 0.023276 0.017465 3C 1f-3 0.006223 -0.004524 0.004552 -0.000437 0.060820 0.039871 4C 1s 0.000268 0.000654 -0.001029 0.001297 -0.000032 0.000221 4C 2s 0.000052 0.000805 -0.001586 0.001959 -0.000365 0.000300 4C 3s 0.035210 0.051694 -0.039398 -0.004966 0.023768 0.016200 4C 4s -0.125314 -0.255339 0.220940 -0.021346 -0.096799 -0.075590 4C 5s 0.232036 0.311199 -0.209248 0.130532 -0.026599 0.042807 4C 1pz -0.003024 -0.001854 -0.001922 -0.003408 0.012052 -0.025833 4C 1px -0.009997 -0.016187 0.010193 -0.013589 -0.031644 0.077279 4C 1py -0.001532 -0.008232 0.004502 -0.008711 -0.014997 0.012140 4C 2pz -0.030011 0.130929 0.001459 0.021831 0.044998 0.087385 4C 2px 0.117761 -0.094219 -0.016158 0.124567 0.121259 -0.181757 4C 2py 0.029802 0.036372 -0.003633 0.070416 -0.057153 -0.036422 4C 3pz -0.465719 0.409060 -0.449914 -0.004284 -0.084942 0.178968 4C 3px 0.083677 0.160085 -0.064212 0.126689 0.053423 -0.179858 4C 3py -0.268462 0.309568 -0.303285 0.044812 0.063902 0.057061 4C 1dz2 -0.002464 0.002337 0.002836 0.001220 0.049805 0.010175 4C 1dxz 0.012023 -0.011506 0.002223 -0.000957 0.025028 0.000510 4C 1dyz 0.017604 -0.017620 0.018536 -0.001368 -0.026712 -0.010174 4C 1dx2y2 -0.009412 -0.004471 0.002683 -0.004503 0.036629 0.002471 4C 1dxy -0.017856 -0.007286 0.005875 -0.008933 0.002839 -0.000207 4C 2dz2 -0.018670 0.023249 -0.017821 -0.030205 0.045953 -0.198812 4C 2dxz 0.041573 -0.081290 -0.005792 0.011121 -0.133343 0.311870 4C 2dyz -0.023343 -0.025004 0.000178 -0.027409 0.000052 -0.008103 4C 2dx2y2 -0.018858 0.005796 0.025229 0.003939 -0.031598 0.018183 4C 2dxy -0.007295 -0.083962 0.019502 0.025735 -0.103436 0.224204 4C 1f0 0.009943 0.004203 -0.005206 -0.006686 0.096825 0.071227 4C 1f+1 -0.004165 0.021637 -0.023565 0.004832 0.091989 -0.059857 4C 1f-1 -0.014396 0.015074 -0.008233 -0.003633 -0.022813 0.100199 4C 1f+2 -0.024875 -0.001617 0.011590 -0.014204 0.052069 0.092731 4C 1f-2 0.004870 0.022945 -0.015513 0.008768 0.098020 -0.170466 4C 1f+3 0.020011 0.027469 0.000655 -0.005318 -0.028737 0.044077 4C 1f-3 -0.000790 0.020480 -0.007486 -0.003988 -0.090717 0.121280 5C 1s 0.000383 -0.000469 0.000801 0.000707 -0.000131 -0.000005 5C 2s 0.000235 -0.000909 0.001217 0.001135 -0.000538 0.000021 5C 3s 0.019297 -0.011011 0.024032 -0.029691 0.022307 -0.011758 5C 4s -0.066463 0.056810 -0.131857 0.116733 -0.082857 0.058895 5C 5s 0.101531 -0.289955 0.296639 -0.015002 -0.024828 -0.070188 5C 1pz -0.010772 0.005776 -0.006878 -0.003257 -0.019864 -0.010409 5C 1px 0.007150 -0.010544 0.012670 0.000524 0.032614 0.025014 5C 1py 0.005363 -0.004969 0.005480 0.007230 0.005263 0.002772 5C 2pz 0.077320 -0.005147 0.051222 0.064504 -0.061427 -0.036639 5C 2px -0.193609 -0.086040 -0.108229 -0.102746 -0.067024 -0.075943 5C 2py -0.063523 0.039423 -0.057498 -0.082126 -0.108189 -0.021347 5C 3pz -0.148051 -0.273802 0.255769 -0.040132 0.114468 -0.016151 5C 3px -0.270031 -0.119861 0.104553 -0.205728 -0.059402 -0.091491 5C 3py 0.342613 0.450092 -0.431389 0.114874 0.000125 0.111849 5C 1dz2 -0.009957 0.005235 0.001844 -0.000310 -0.056947 -0.026434 5C 1dxz 0.015702 -0.006840 0.001899 0.001629 -0.025892 -0.010335 5C 1dyz -0.003389 -0.015829 0.014381 -0.004026 0.030574 0.010470 5C 1dx2y2 -0.021136 -0.009930 0.001282 -0.002493 -0.039848 -0.017923 5C 1dxy 0.005909 -0.003683 0.004712 -0.000507 -0.005848 -0.001909 5C 2dz2 0.029687 0.006156 0.011438 0.008570 -0.013342 -0.025684 5C 2dxz -0.012870 0.003520 -0.009125 -0.042846 0.079858 0.061797 5C 2dyz 0.006500 -0.022171 -0.003101 -0.009659 0.067561 0.033777 5C 2dx2y2 -0.030008 -0.041681 -0.017330 -0.003460 0.105800 0.058644 5C 2dxy 0.060967 0.053406 0.023402 0.053062 -0.127871 -0.098063 5C 1f0 0.012516 0.005564 -0.006768 -0.003727 -0.050401 -0.029720 5C 1f+1 0.003327 -0.002999 0.009324 -0.001254 -0.012446 0.007844 5C 1f-1 0.002746 -0.006794 0.000990 0.006643 0.109386 0.036740 5C 1f+2 -0.009653 0.017125 -0.010517 0.003049 -0.026636 -0.012393 5C 1f-2 0.025788 0.013510 0.008852 0.006789 0.135082 0.089309 5C 1f+3 0.023619 0.016441 0.010916 -0.000140 0.034586 0.010787 5C 1f-3 0.005645 0.023663 -0.019321 0.002626 -0.111756 -0.057373 6C 1s -0.000420 -0.000448 0.000353 -0.001057 -0.000113 0.000018 6C 2s -0.000277 -0.000899 0.000500 -0.001652 -0.000497 0.000063 6C 3s -0.023641 -0.011374 0.036382 0.012608 0.021795 -0.011506 6C 4s 0.088097 0.060941 -0.176852 -0.027526 -0.081886 0.055611 6C 5s -0.123153 -0.284732 0.265006 -0.134903 -0.024831 -0.067595 6C 1pz -0.011077 -0.004830 0.004487 -0.006201 0.019809 0.010582 6C 1px 0.007711 0.009757 -0.010945 0.006750 -0.032834 -0.025062 6C 1py 0.005795 0.004439 -0.001206 0.009203 -0.005422 -0.003022 6C 2pz 0.075238 -0.004278 -0.012097 0.079803 0.059122 0.035284 6C 2px -0.181180 0.102305 0.043918 -0.138967 0.069691 0.076329 6C 2py -0.064887 -0.029812 0.008796 -0.099120 0.106514 0.022414 6C 3pz -0.129529 0.278708 -0.240359 0.094535 -0.113403 0.016534 6C 3px -0.261639 0.134444 -0.191107 -0.124825 0.059584 0.092307 6C 3py 0.311469 -0.465240 0.427716 -0.118893 -0.000694 -0.113134 6C 1dz2 0.009789 0.003386 0.001662 -0.001020 -0.055994 -0.026403 6C 1dxz -0.016490 -0.004601 0.000837 -0.002625 -0.025361 -0.010160 6C 1dyz 0.002008 -0.016212 0.014686 -0.004008 0.030107 0.010572 6C 1dx2y2 0.020407 -0.011018 0.002156 0.001321 -0.039165 -0.017768 6C 1dxy -0.005718 -0.001545 0.004046 -0.001772 -0.005801 -0.001764 6C 2dz2 -0.029380 0.006677 0.006063 -0.012940 -0.012788 -0.025000 6C 2dxz 0.010914 0.002263 0.014166 0.040183 0.079422 0.061980 6C 2dyz -0.011034 -0.022029 0.002573 0.008342 0.066821 0.034089 6C 2dx2y2 0.027154 -0.041857 -0.013497 0.011402 0.105155 0.059051 6C 2dxy -0.055011 0.059967 -0.005796 -0.055673 -0.127382 -0.097685 6C 1f0 0.012533 -0.007679 0.003873 -0.006427 0.050076 0.029426 6C 1f+1 0.003822 0.004503 -0.008679 0.003973 0.011125 -0.008184 6C 1f-1 0.002596 0.007963 0.002152 0.005622 -0.106859 -0.036206 6C 1f+2 -0.011312 -0.015516 0.010641 -0.002745 0.026564 0.012614 6C 1f-2 0.023758 -0.016783 -0.004740 0.009787 -0.134227 -0.089308 6C 1f+3 0.022843 -0.019815 -0.009897 0.005664 -0.034194 -0.010829 6C 1f-3 0.003949 -0.025040 0.018254 -0.007663 0.110022 0.056837 7C 1s -0.000220 0.000653 -0.001544 -0.000645 -0.000069 0.000223 7C 2s 0.000038 0.000768 -0.002350 -0.000954 -0.000441 0.000342 7C 3s -0.035385 0.054891 -0.033417 0.022114 0.023623 0.016143 7C 4s 0.125753 -0.266559 0.211665 -0.081072 -0.093854 -0.073439 7C 5s -0.214973 0.326127 -0.243730 -0.008295 -0.027655 0.042336 7C 1pz -0.003067 0.001918 0.000010 -0.003890 -0.012010 0.025644 7C 1px -0.008873 0.016144 -0.015228 -0.006638 0.031392 -0.077285 7C 1py -0.001171 0.008292 -0.008106 -0.005454 0.014958 -0.012542 7C 2pz -0.037046 -0.131682 0.009626 0.018296 -0.046833 -0.083979 7C 2px 0.122302 0.099292 0.066462 0.098477 -0.121066 0.186156 7C 2py 0.027869 -0.035287 0.034377 0.057940 0.054489 0.038617 7C 3pz -0.500915 -0.378180 0.386821 -0.235859 0.084686 -0.183864 7C 3px 0.073261 -0.166006 0.114937 0.077128 -0.053560 0.179325 7C 3py -0.291947 -0.293799 0.282683 -0.117194 -0.064263 -0.059462 7C 1dz2 0.002099 0.001904 0.001615 -0.002701 0.049624 0.009295 7C 1dxz -0.012980 -0.010241 0.002533 -0.000375 0.024918 0.000099 7C 1dyz -0.018723 -0.015878 0.016747 -0.007787 -0.026293 -0.010311 7C 1dx2y2 0.009182 -0.003717 0.004746 0.002583 0.036164 0.002211 7C 1dxy 0.017663 -0.010455 0.009923 0.005004 0.003208 -0.000690 7C 2dz2 0.020124 0.025018 -0.003355 0.034306 0.045243 -0.197751 7C 2dxz -0.046751 -0.081683 -0.008442 -0.007891 -0.133660 0.310439 7C 2dyz 0.023475 -0.025952 0.013859 0.023882 -0.000774 -0.006063 7C 2dx2y2 0.020998 0.004773 0.022080 -0.013595 -0.030204 0.017214 7C 2dxy 0.003346 -0.089228 0.007361 -0.030691 -0.103060 0.223123 7C 1f0 0.009977 -0.006536 0.001254 -0.007753 -0.095167 -0.069684 7C 1f+1 -0.004551 -0.019793 0.023426 -0.006932 -0.091742 0.061260 7C 1f-1 -0.014883 -0.013157 0.005442 -0.007017 0.022893 -0.100167 7C 1f+2 -0.024731 0.003450 -0.016856 -0.006453 -0.051226 -0.091770 7C 1f-2 0.003469 -0.024251 0.017625 -0.000110 -0.097420 0.169784 7C 1f+3 0.018173 -0.031183 -0.003354 -0.004313 0.028463 -0.043938 7C 1f-3 -0.001717 -0.021995 0.004787 -0.006710 0.090661 -0.122869 8C 1s 0.000087 0.000153 0.000046 0.000093 -0.000127 0.000133 8C 2s 0.000209 -0.000200 0.000485 -0.000080 -0.000419 -0.000083 8C 3s 0.010645 0.030804 -0.031550 0.016462 -0.003267 0.016221 8C 4s -0.063306 -0.138175 0.123052 -0.085841 0.044862 -0.073764 8C 5s 0.390358 -0.322454 0.286726 -0.021234 0.059622 -0.050583 8C 1pz 0.000397 -0.002581 0.002217 -0.000641 -0.001383 -0.002688 8C 1px -0.001269 0.000316 0.001718 -0.001692 0.013316 0.009527 8C 1py 0.001046 0.003886 -0.004529 0.001883 0.003900 0.004109 8C 2pz 0.022067 0.028764 -0.015569 0.028020 -0.027925 0.021116 8C 2px -0.018408 0.012318 -0.017647 -0.008230 -0.126099 -0.076222 8C 2py -0.027792 -0.054890 0.037913 -0.049549 -0.010695 -0.051204 8C 3pz -0.059179 0.067318 -0.059147 -0.000611 0.032837 0.028823 8C 3px 0.020133 0.018944 -0.025678 0.045827 0.002426 0.012573 8C 3py 0.098261 -0.085038 0.081435 0.002308 0.035781 -0.008662 8C 1dz2 -0.000436 0.003280 -0.002055 -0.000212 0.021058 0.008620 8C 1dxz -0.002213 -0.005504 0.003361 -0.001888 0.022865 0.010706 8C 1dyz -0.001848 0.002916 -0.002570 0.004261 -0.017417 -0.002833 8C 1dx2y2 0.000549 -0.003394 0.002178 0.000940 0.032610 0.018291 8C 1dxy -0.004273 0.010779 -0.005698 -0.001243 -0.015222 -0.009489 8C 2dz2 0.016204 0.010169 -0.003983 0.010905 0.002033 -0.006345 8C 2dxz -0.015054 -0.022191 0.008259 -0.017124 0.054592 0.032954 8C 2dyz 0.008796 0.016353 -0.009030 0.013565 -0.009604 0.016751 8C 2dx2y2 -0.018663 0.001647 0.000335 -0.005615 0.080747 0.057775 8C 2dxy 0.021776 0.001390 -0.011435 0.013697 -0.080141 -0.051217 8C 1f0 0.011092 -0.008564 0.000672 0.001426 -0.015493 -0.011941 8C 1f+1 -0.009492 0.009688 -0.001124 0.002109 -0.009710 0.002692 8C 1f-1 -0.008591 0.007664 -0.001307 -0.002689 0.034122 0.010205 8C 1f+2 -0.002715 0.004648 0.002183 -0.000661 -0.035877 -0.028597 8C 1f-2 0.006313 -0.017354 0.008531 -0.006220 0.056507 0.031238 8C 1f+3 0.013422 0.009134 -0.012161 0.007558 -0.023568 -0.017828 8C 1f-3 0.006538 0.004011 -0.004423 0.001987 -0.060766 -0.040050 9C 1s 0.000006 -0.000413 0.000154 -0.000004 -0.000307 -0.000575 9C 2s -0.000153 0.000053 -0.000299 -0.000019 -0.000802 -0.000481 9C 3s 0.014470 -0.055897 0.041173 0.000205 0.000136 -0.024785 9C 4s -0.061297 0.272553 -0.174062 -0.017345 0.036715 0.121674 9C 5s 0.645977 0.209752 -0.268651 0.201734 0.010948 0.079754 9C 1pz 0.000014 0.005882 -0.006098 -0.000623 0.001175 -0.008745 9C 1px 0.000386 0.001277 -0.000834 0.001297 -0.013405 0.030380 9C 1py 0.003096 0.003107 -0.002741 0.000605 -0.001300 0.007296 9C 2pz 0.004359 -0.118250 0.069079 0.018044 -0.044655 0.069600 9C 2px 0.041735 -0.023105 0.017503 0.022548 0.106025 -0.248297 9C 2py -0.004086 -0.071062 0.036131 0.014156 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-0.028024 0.010651 -0.016775 -0.028954 0.064229 35O 4s 0.098644 0.136504 -0.049536 0.084180 0.074646 -0.138217 35O 5s -0.273331 0.005464 0.070597 -0.074076 -0.031076 0.077217 35O 1pz 0.002078 -0.003214 0.002886 -0.002024 -0.011410 -0.006966 35O 1px 0.007142 -0.012002 0.006162 0.001731 -0.030076 0.052858 35O 1py 0.004963 -0.006769 0.003512 0.001278 0.010813 0.025292 35O 2pz -0.001003 0.019422 -0.013852 0.010359 0.024213 0.028159 35O 2px -0.022010 0.112033 -0.043401 0.019006 0.069333 -0.092538 35O 2py -0.030923 0.061388 -0.020541 0.008564 -0.026896 -0.040626 35O 3pz 0.070423 -0.007472 -0.022956 0.048789 -0.071474 0.148247 35O 3px 0.138591 -0.178916 0.138796 0.114343 -0.036104 0.048979 35O 3py 0.162200 -0.102396 0.004313 0.059858 -0.015488 0.123334 35O 1dz2 0.011269 -0.007560 0.006004 -0.000513 -0.056257 0.056658 35O 1dxz -0.001427 0.004282 0.000214 0.001880 0.017892 0.008783 35O 1dyz -0.009400 -0.008873 0.010111 0.001600 -0.001839 0.085996 35O 1dx2y2 0.006013 0.003892 -0.010136 -0.003462 0.038171 -0.034121 35O 1dxy -0.003617 0.004956 -0.007338 -0.008558 -0.050993 -0.011270 35O 2dz2 0.003253 -0.016684 0.008348 -0.005178 -0.004061 -0.005800 35O 2dxz 0.005640 0.010861 -0.005462 0.004351 0.003657 -0.002696 35O 2dyz 0.000376 0.002145 0.002339 0.001559 -0.002908 0.013777 35O 2dx2y2 0.007678 0.010579 -0.006237 0.005985 -0.004683 0.020345 35O 2dxy -0.009604 0.026066 -0.007766 0.006666 -0.007545 0.018746 35O 1f0 -0.034471 0.012871 0.006797 0.001212 -0.054575 0.070383 35O 1f+1 -0.064760 0.004721 0.020888 -0.010140 -0.190457 0.075350 35O 1f-1 -0.018338 0.007817 0.015157 0.004637 -0.093786 0.172470 35O 1f+2 -0.047678 0.040086 -0.011115 0.001412 0.105930 -0.295807 35O 1f-2 0.004102 -0.014401 0.010919 0.003566 0.071441 0.192182 35O 1f+3 0.012598 -0.007440 -0.000440 -0.000387 -0.045241 -0.092285 35O 1f-3 0.042380 -0.014062 -0.005955 0.011663 0.199781 -0.064320 624 625 626 627 628 629 5.52558 5.53014 5.53212 5.53949 5.59322 5.59403 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000421 -0.000158 -0.000359 0.000040 0.000403 -0.000672 0Cu 2s -0.000572 -0.000355 -0.000608 0.000087 0.000752 -0.001283 0Cu 3s -0.006760 -0.002781 -0.005960 0.000705 0.006815 -0.011415 0Cu 4s 0.011406 0.005690 0.011487 -0.001425 -0.013230 0.022711 0Cu 5s -0.012305 -0.025740 -0.027478 0.002759 0.042507 -0.072439 0Cu 6s -0.010062 -0.061989 0.028687 0.006735 0.047032 -0.025032 0Cu 1pz -0.004390 0.001234 0.000833 0.002122 0.004963 0.006592 0Cu 1px -0.003821 0.000360 0.000457 0.001017 0.000083 0.002969 0Cu 1py 0.011871 0.000642 -0.001128 -0.000954 0.007230 -0.004797 0Cu 2pz 0.017155 -0.005080 -0.003660 -0.008392 -0.019869 -0.026441 0Cu 2px 0.015071 -0.001482 -0.001954 -0.004094 -0.000261 -0.011869 0Cu 2py -0.046949 -0.002918 0.004667 0.003847 -0.029035 0.019203 0Cu 3pz -0.025594 0.009663 0.008568 0.013416 0.034814 0.046376 0Cu 3px -0.023687 0.003101 0.004095 0.007263 -0.000275 0.020519 0Cu 3py 0.075253 0.007429 -0.009188 -0.006822 0.051228 -0.033481 0Cu 1dz2 -0.001615 0.001479 0.001381 -0.018879 -0.002278 -0.004212 0Cu 1dxz -0.000809 -0.003208 -0.001739 -0.008757 0.002649 0.004287 0Cu 1dyz 0.002563 0.000606 -0.001175 0.008841 -0.001831 0.000985 0Cu 1dx2y2 0.000283 0.000426 -0.002278 -0.013503 -0.000130 0.001965 0Cu 1dxy 0.001841 -0.004230 0.003591 -0.002240 0.005342 -0.003065 0Cu 2dz2 0.004092 -0.003861 -0.003373 0.045776 0.006715 0.011933 0Cu 2dxz 0.001444 0.008562 0.005151 0.021289 -0.008972 -0.011103 0Cu 2dyz -0.006735 -0.002699 0.003416 -0.019788 0.006445 -0.004651 0Cu 2dx2y2 -0.001581 -0.002173 0.005352 0.033325 0.001801 -0.008191 0Cu 2dxy -0.002823 0.009738 -0.008682 0.005938 -0.014402 0.007659 0Cu 3dz2 -0.005731 0.012729 0.009505 -0.067689 -0.013935 -0.022301 0Cu 3dxz -0.000749 -0.023870 -0.019415 -0.031090 0.019307 0.014556 0Cu 3dyz 0.013983 0.013614 -0.010897 0.024739 -0.018437 0.015644 0Cu 3dx2y2 0.005033 0.008630 -0.011807 -0.052645 -0.006738 0.024921 0Cu 3dxy 0.001679 -0.019300 0.019991 -0.010845 0.021420 -0.007083 0Cu 4pz -0.039980 0.009766 0.014285 0.011700 -0.016350 -0.014529 0Cu 4px -0.028512 -0.000355 0.006962 -0.001928 0.003621 -0.000479 0Cu 4py 0.055255 0.004846 -0.001248 0.003223 -0.017792 0.011030 0Cu 4dz2 -0.000765 -0.059771 -0.112692 0.042069 0.032739 0.065470 0Cu 4dxz 0.007641 0.111442 0.079491 0.049666 -0.089534 -0.114374 0Cu 4dyz -0.053218 -0.088461 -0.056325 -0.098292 0.025103 -0.014713 0Cu 4dx2y2 -0.020461 -0.049101 0.090225 0.049171 0.031845 -0.038245 0Cu 4dxy 0.022910 0.067996 -0.088541 -0.014652 -0.110184 0.073908 0Cu 1f0 -0.101347 0.012661 -0.012383 0.009262 -0.055550 0.096309 0Cu 1f+1 0.001868 0.007533 0.004214 -0.004876 -0.028046 -0.013834 0Cu 1f-1 -0.061478 0.024261 0.005980 -0.011232 -0.170653 -0.038410 0Cu 1f+2 -0.100047 -0.008024 -0.022132 0.033072 0.048029 0.141466 0Cu 1f-2 -0.117773 0.021998 -0.010456 0.006913 -0.094432 0.072200 0Cu 1f+3 0.089675 -0.009787 0.016339 -0.026390 0.011894 -0.097611 0Cu 1f-3 -0.043808 0.007828 -0.011508 0.001490 -0.017180 0.023581 1Cu 1s -0.000398 0.000168 0.000346 0.000040 -0.000397 0.000674 1Cu 2s -0.000541 0.000370 0.000587 0.000089 -0.000740 0.001285 1Cu 3s -0.006398 0.002939 0.005752 0.000700 -0.006716 0.011442 1Cu 4s 0.010769 -0.005982 -0.011101 -0.001450 0.013034 -0.022742 1Cu 5s -0.010989 0.026489 0.025872 0.002952 -0.042133 0.072436 1Cu 6s -0.010531 0.061764 -0.028353 0.006058 -0.046939 0.024909 1Cu 1pz 0.004349 0.001281 0.000818 -0.002116 0.004976 0.006582 1Cu 1px 0.003801 0.000386 0.000496 -0.001009 0.000089 0.002954 1Cu 1py -0.011840 0.000571 -0.001280 0.000928 0.007222 -0.004771 1Cu 2pz -0.016986 -0.005265 -0.003601 0.008367 -0.019929 -0.026402 1Cu 2px -0.014991 -0.001583 -0.002112 0.004060 -0.000289 -0.011804 1Cu 2py 0.046816 -0.002640 0.005271 -0.003741 -0.029007 0.019086 1Cu 3pz 0.025283 0.009932 0.008488 -0.013379 0.034929 0.046342 1Cu 3px 0.023545 0.003238 0.004407 -0.007192 -0.000206 0.020360 1Cu 3py -0.074941 0.007007 -0.010169 0.006610 0.051224 -0.033168 1Cu 1dz2 -0.001597 -0.001427 -0.001085 -0.018875 0.002264 0.004176 1Cu 1dxz -0.000813 0.003269 0.001823 -0.008651 -0.002747 -0.004298 1Cu 1dyz 0.002474 -0.000629 0.001075 0.008992 0.001833 -0.001049 1Cu 1dx2y2 0.000154 -0.000372 0.002550 -0.013489 0.000135 -0.002049 1Cu 1dxy 0.001855 0.004218 -0.003580 -0.002234 -0.005357 0.003085 1Cu 2dz2 0.004074 0.003740 0.002659 0.045711 -0.006741 -0.011847 1Cu 2dxz 0.001439 -0.008729 -0.005332 0.021032 0.009249 0.011140 1Cu 2dyz -0.006549 0.002743 -0.003192 -0.020264 -0.006457 0.004765 1Cu 2dx2y2 -0.001286 0.002041 -0.006033 0.033289 -0.001778 0.008381 1Cu 2dxy -0.002822 -0.009684 0.008670 0.005867 0.014487 -0.007653 1Cu 3dz2 -0.005732 -0.012615 -0.008419 -0.067307 0.014146 0.022230 1Cu 3dxz -0.000719 0.024287 0.019509 -0.030566 -0.019768 -0.014679 1Cu 3dyz 0.013711 -0.013635 0.010604 0.026220 0.018509 -0.015602 1Cu 3dx2y2 0.004566 -0.008446 0.012925 -0.052526 0.006625 -0.025192 1Cu 3dxy 0.001565 0.019141 -0.019939 -0.010513 -0.021798 0.006782 1Cu 4pz 0.039691 0.010885 0.013313 -0.011431 -0.014700 -0.015099 1Cu 4px 0.028338 0.000309 0.006372 0.001844 0.003889 -0.000037 1Cu 4py -0.055873 0.003871 -0.002170 -0.003077 -0.018172 0.009529 1Cu 4dz2 -0.001306 0.060296 0.111001 0.041333 -0.033482 -0.065095 1Cu 4dxz 0.008759 -0.111799 -0.079994 0.048748 0.089708 0.114078 1Cu 4dyz -0.052489 0.089145 0.055667 -0.104329 -0.025576 0.014466 1Cu 4dx2y2 -0.020455 0.048543 -0.090884 0.047089 -0.031378 0.038215 1Cu 4dxy 0.021571 -0.067412 0.088751 -0.016609 0.109327 -0.074000 1Cu 1f0 0.101627 0.013526 -0.011359 -0.008831 -0.056102 0.096029 1Cu 1f+1 -0.001622 0.007533 0.004525 0.005011 -0.028941 -0.013354 1Cu 1f-1 0.060828 0.024443 0.007953 0.012016 -0.170450 -0.038738 1Cu 1f+2 0.099901 -0.007033 -0.022011 -0.033436 0.048284 0.141141 1Cu 1f-2 0.117553 0.022932 -0.009008 -0.007481 -0.094202 0.072096 1Cu 1f+3 -0.090061 -0.010802 0.015564 0.026730 0.011776 -0.097418 1Cu 1f-3 0.044138 0.008024 -0.011113 -0.001251 -0.016973 0.023812 2C 1s 0.000310 -0.000218 -0.000460 0.000395 -0.010168 -0.003670 2C 2s 0.000711 -0.000329 -0.001214 0.001117 -0.015272 -0.005561 2C 3s -0.007006 -0.029956 0.001684 -0.019513 -0.195429 -0.070782 2C 4s 0.014874 0.187620 0.040353 0.066446 1.497858 0.539798 2C 5s 0.045361 0.149426 0.057032 0.034320 -0.790116 -0.324494 2C 1pz -0.005141 -0.002458 0.003654 -0.006412 0.033547 0.010908 2C 1px 0.004337 -0.000174 0.001883 0.001360 0.004919 0.002137 2C 1py 0.001071 -0.000956 0.000118 0.000405 0.025340 0.011548 2C 2pz 0.041181 0.107823 0.017678 0.050739 0.872436 0.316571 2C 2px -0.033582 0.026884 -0.000130 -0.010648 0.211609 0.071152 2C 2py -0.022592 0.065469 0.026434 -0.020515 0.430230 0.138404 2C 3pz 0.002417 0.040111 0.018395 -0.002721 -0.150053 -0.057047 2C 3px -0.007145 0.001126 -0.001471 -0.015377 -0.033671 -0.010609 2C 3py 0.034611 0.036537 -0.013201 0.064143 -0.082986 -0.040263 2C 1dz2 0.022079 0.016717 -0.041405 0.032470 0.081733 0.030936 2C 1dxz 0.004999 0.008729 -0.026865 0.013632 0.035177 0.011649 2C 1dyz -0.014140 -0.001321 0.037139 -0.023834 0.123142 0.043577 2C 1dx2y2 0.012159 0.005682 -0.026930 0.022412 -0.037210 -0.013165 2C 1dxy -0.004672 0.000497 0.003424 -0.003115 0.024412 0.007363 2C 2dz2 0.051150 0.042273 -0.064162 0.060846 0.142804 0.065680 2C 2dxz -0.009161 0.026168 -0.062040 0.020837 0.020944 0.006325 2C 2dyz -0.015221 0.014342 0.065035 -0.029072 0.310476 0.102919 2C 2dx2y2 0.007071 -0.005756 -0.016137 0.005317 -0.038314 -0.004035 2C 2dxy -0.030328 -0.005446 0.017623 -0.025056 0.087859 0.026068 2C 1f0 0.044434 0.022957 -0.067210 0.055492 0.031943 0.021908 2C 1f+1 -0.005002 0.007460 -0.024612 0.007426 0.054951 0.018978 2C 1f-1 0.008679 0.008522 -0.007354 0.011048 0.100542 0.037684 2C 1f+2 0.021854 0.013778 -0.064755 0.039016 -0.077299 -0.022179 2C 1f-2 -0.010494 0.008346 -0.021741 0.004935 0.045262 0.014570 2C 1f+3 -0.003269 -0.002182 0.001344 -0.006180 -0.008012 -0.003172 2C 1f-3 -0.008190 -0.006328 0.037786 -0.017032 0.051253 0.015148 3C 1s 0.000883 -0.000062 -0.000331 -0.000240 0.003717 -0.010164 3C 2s 0.001139 0.000375 -0.000506 -0.000749 0.005615 -0.015281 3C 3s 0.023266 -0.009122 -0.032501 0.014131 0.072835 -0.195620 3C 4s -0.142213 0.020750 0.207000 -0.045347 -0.553284 1.497837 3C 5s -0.034589 -0.140881 0.152128 -0.043534 0.304882 -0.787465 3C 1pz 0.009756 0.001698 -0.000829 -0.002472 -0.009434 0.021429 3C 1px -0.028736 0.000931 -0.000783 0.004944 -0.007021 0.016723 3C 1py -0.004066 0.002073 0.002059 -0.003020 0.010329 -0.032030 3C 2pz -0.107301 -0.013719 0.064908 0.036552 -0.132089 0.386694 3C 2px 0.224615 -0.008885 0.036872 -0.038310 -0.082219 0.242420 3C 2py 0.062812 -0.021059 -0.121477 0.029136 0.325908 -0.882797 3C 3pz 0.004769 0.002013 0.033893 -0.062735 0.034574 -0.073516 3C 3px 0.001514 0.001209 0.025150 -0.020191 0.019704 -0.051246 3C 3py 0.025352 0.037414 -0.036876 -0.005683 -0.051836 0.149297 3C 1dz2 -0.025721 -0.038977 -0.013650 0.030703 0.007147 -0.019958 3C 1dxz 0.012812 -0.017183 -0.002175 0.011272 -0.013258 0.039680 3C 1dyz 0.027797 0.031321 0.001447 -0.023048 0.040345 -0.111365 3C 1dx2y2 0.012212 -0.041004 -0.015677 0.019903 0.030249 -0.077860 3C 1dxy -0.029297 0.001632 -0.004490 0.004843 0.022778 -0.067006 3C 2dz2 -0.076774 -0.044494 -0.019375 0.035614 0.031468 -0.062031 3C 2dxz 0.081051 -0.011076 0.013352 -0.010088 -0.013386 0.059908 3C 2dyz 0.095729 0.054230 -0.010116 -0.042958 0.102135 -0.300118 3C 2dx2y2 0.089641 -0.077233 -0.045195 0.030389 0.049113 -0.101060 3C 2dxy -0.165980 0.001443 -0.019868 0.029528 0.046622 -0.138186 3C 1f0 0.018024 -0.016065 -0.006264 0.005203 0.016117 -0.036849 3C 1f+1 -0.048737 -0.037854 -0.008507 0.025540 -0.013805 0.048597 3C 1f-1 0.061706 0.078288 0.023670 -0.056775 -0.002538 -0.013645 3C 1f+2 0.074280 -0.015083 -0.008903 -0.001385 0.032638 -0.082578 3C 1f-2 -0.056139 0.038785 0.006897 -0.011141 0.020361 -0.072585 3C 1f+3 0.072833 0.015319 0.010903 -0.023285 -0.027405 0.077949 3C 1f-3 0.080974 -0.035788 -0.010952 0.006263 0.026972 -0.056952 4C 1s -0.000074 -0.001719 -0.000513 0.000016 -0.004089 -0.001507 4C 2s -0.000085 -0.003130 -0.001135 0.000104 -0.013462 -0.004987 4C 3s -0.001533 0.038084 0.022410 -0.015463 0.599893 0.227206 4C 4s 0.002140 0.008699 -0.019581 0.064203 -2.595212 -0.997582 4C 5s 0.044206 -0.046843 -0.025519 0.076346 0.359338 0.137713 4C 1pz 0.002743 0.001789 0.003232 -0.001710 -0.036658 -0.007262 4C 1px -0.015534 -0.003389 -0.001852 -0.009444 -0.005773 0.000263 4C 1py 0.002033 0.002420 -0.005511 0.003959 -0.021113 -0.015604 4C 2pz -0.045381 0.074384 0.119567 -0.043129 0.692657 0.211862 4C 2px 0.035902 0.062356 0.063862 0.001089 0.150011 0.034664 4C 2py 0.080980 0.130105 -0.140227 0.157152 0.423289 0.173928 4C 3pz 0.092102 0.134261 -0.016112 0.146493 -0.371925 -0.182049 4C 3px 0.068990 0.054116 0.040132 0.072696 -0.069219 -0.028576 4C 3py 0.017050 0.092454 0.025506 0.015179 -0.259502 -0.081314 4C 1dz2 -0.037332 -0.015689 0.073098 -0.065531 -0.033748 -0.012572 4C 1dxz -0.014772 -0.005377 0.033460 -0.028475 -0.027333 -0.008318 4C 1dyz 0.019518 0.016466 -0.034348 0.035126 -0.023691 -0.008229 4C 1dx2y2 -0.024569 -0.016495 0.047641 -0.046885 0.036256 0.013147 4C 1dxy -0.004239 -0.001171 0.004794 -0.004155 0.007767 0.002748 4C 2dz2 0.037746 -0.056538 -0.003097 0.015049 -0.148866 -0.040295 4C 2dxz -0.044613 -0.022920 -0.010189 -0.039418 0.014601 -0.003678 4C 2dyz -0.008858 -0.050048 -0.018015 -0.013929 -0.312240 -0.112071 4C 2dx2y2 0.018088 0.048198 0.000813 0.035452 -0.055976 -0.032347 4C 2dxy -0.032100 0.018492 -0.011438 -0.006778 -0.127450 -0.062758 4C 1f0 -0.089738 -0.050709 0.194544 -0.142222 0.099430 0.022588 4C 1f+1 -0.028187 -0.023350 0.100061 -0.060289 0.163278 0.054661 4C 1f-1 -0.024045 0.014267 0.022716 -0.024335 0.315989 0.111131 4C 1f+2 -0.076293 -0.052201 0.148400 -0.113446 -0.223343 -0.092093 4C 1f-2 0.013377 -0.001523 0.047018 -0.018139 0.101489 0.043439 4C 1f+3 0.000610 0.007056 -0.017359 0.016287 0.025165 0.005974 4C 1f-3 0.005127 0.015003 -0.072335 0.023249 0.101454 0.043391 5C 1s 0.000148 0.000916 -0.001623 -0.000280 0.001373 -0.003940 5C 2s 0.000382 0.001587 -0.003024 -0.000544 0.004723 -0.013147 5C 3s -0.021956 -0.000518 0.041864 0.014489 -0.224318 0.599080 5C 4s 0.080850 -0.092008 -0.010864 -0.047127 0.983750 -2.599532 5C 5s -0.034056 0.064619 -0.045020 -0.078311 -0.131155 0.354085 5C 1pz -0.017855 0.004412 0.001481 -0.002178 0.013968 -0.017372 5C 1px 0.074745 -0.004382 0.003271 -0.010434 0.010697 -0.017868 5C 1py 0.014261 0.004262 0.000664 -0.005372 -0.006274 0.034852 5C 2pz 0.074590 0.167413 0.134261 -0.144292 -0.161260 0.364932 5C 2px -0.189244 -0.026615 0.002643 0.020964 -0.087502 0.225211 5C 2py 0.030516 0.100078 -0.108408 -0.042858 0.220761 -0.699220 5C 3pz -0.015347 -0.046487 0.086608 -0.013663 0.068716 -0.246128 5C 3px -0.225583 -0.039278 0.030723 -0.001813 0.033186 -0.108993 5C 3py 0.014264 0.051420 -0.148563 0.159910 -0.171162 0.380292 5C 1dz2 0.023938 0.071427 0.019455 -0.061859 0.005223 -0.013906 5C 1dxz 0.012855 0.030438 0.012275 -0.028019 0.009406 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0.000141 -0.000918 0.001623 -0.000261 -0.001367 0.003925 6C 2s 0.000373 -0.001585 0.003031 -0.000506 -0.004712 0.013117 6C 3s -0.020976 0.000056 -0.042877 0.013372 0.224425 -0.598308 6C 4s 0.078363 0.094492 0.015345 -0.044042 -0.984678 2.596669 6C 5s -0.035325 -0.065137 0.044862 -0.078474 0.130343 -0.354699 6C 1pz 0.017693 0.004685 0.001535 0.002296 0.013977 -0.017509 6C 1px -0.074599 -0.004925 0.002479 0.010222 0.010745 -0.017578 6C 1py -0.014458 0.004185 0.000494 0.005363 -0.006252 0.034919 6C 2pz -0.075297 0.168182 0.130202 0.145464 -0.159442 0.364970 6C 2px 0.186611 -0.026562 0.006949 -0.016454 -0.092260 0.224346 6C 2py -0.028884 0.100639 -0.109670 0.042650 0.219635 -0.699383 6C 3pz 0.014621 -0.048566 0.087449 0.013657 0.068500 -0.245647 6C 3px 0.225224 -0.037783 0.033708 0.005436 0.032827 -0.108721 6C 3py -0.011515 0.052299 -0.147264 -0.161081 -0.170937 0.379417 6C 1dz2 0.024269 -0.072148 -0.018049 -0.062548 -0.005287 0.014020 6C 1dxz 0.013050 -0.030526 -0.011592 -0.028205 -0.009331 0.025516 6C 1dyz -0.015790 0.032712 0.013623 0.031012 0.006871 -0.017198 6C 1dx2y2 0.016368 -0.051450 -0.008165 -0.043567 0.015187 -0.044573 6C 1dxy 0.004802 -0.012543 0.001022 -0.009271 0.010076 -0.026182 6C 2dz2 -0.116303 -0.015214 -0.001045 0.037107 0.065253 -0.156288 6C 2dxz 0.144525 0.014169 0.050334 0.001732 -0.009803 0.027346 6C 2dyz 0.131495 0.016190 -0.029529 -0.021008 0.108387 -0.298631 6C 2dx2y2 0.164806 0.026600 -0.055210 -0.037691 0.003203 -0.027245 6C 2dxy -0.299105 -0.028583 -0.061624 0.031685 0.066074 -0.165519 6C 1f0 0.063913 0.025803 -0.008667 -0.001970 0.042948 -0.133196 6C 1f+1 -0.121297 0.089976 0.023391 0.063615 -0.030429 0.059548 6C 1f-1 0.143341 -0.219146 -0.060597 -0.163008 0.013637 -0.011906 6C 1f+2 0.028193 0.011189 -0.012627 0.008842 0.075296 -0.203165 6C 1f-2 -0.163764 -0.098652 -0.034417 -0.028544 0.099635 -0.244009 6C 1f+3 0.019086 -0.038082 0.000179 -0.031294 -0.089017 0.248695 6C 1f-3 0.054331 0.103903 0.025007 0.050743 0.043185 -0.152541 7C 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0.027421 0.008294 7C 1dyz 0.019389 -0.017128 0.034420 0.035708 0.023769 0.008231 7C 1dx2y2 -0.024019 0.017204 -0.047233 -0.047467 -0.036393 -0.013248 7C 1dxy -0.004287 0.001406 -0.005135 -0.004498 -0.007942 -0.002838 7C 2dz2 0.037868 0.055020 0.005329 0.014822 0.148916 0.041088 7C 2dxz -0.043799 0.023948 0.007416 -0.037706 -0.012993 0.002128 7C 2dyz -0.008941 0.050107 0.017924 -0.014044 0.312338 0.111727 7C 2dx2y2 0.017749 -0.047811 -0.001639 0.034555 0.055199 0.032150 7C 2dxy -0.031725 -0.017836 0.009719 -0.005536 0.129253 0.062311 7C 1f0 0.087459 -0.052845 0.193764 0.144368 0.099519 0.022728 7C 1f+1 0.027114 -0.024645 0.099586 0.061560 0.163926 0.054816 7C 1f-1 0.023802 0.014073 0.023057 0.024361 0.316712 0.111095 7C 1f+2 0.074956 -0.053940 0.148764 0.115717 -0.223379 -0.092365 7C 1f-2 -0.013705 -0.002220 0.045691 0.019102 0.101568 0.043572 7C 1f+3 -0.000479 0.007417 -0.016909 -0.016509 0.025019 0.005716 7C 1f-3 -0.004237 0.015906 -0.071325 -0.024259 0.101282 0.043060 8C 1s 0.000846 0.000068 0.000347 -0.000227 -0.003708 0.010157 8C 2s 0.001117 -0.000370 0.000532 -0.000738 -0.005600 0.015275 8C 3s 0.021380 0.009265 0.032784 0.015012 -0.072947 0.195310 8C 4s -0.133237 -0.021434 -0.209103 -0.050117 0.553447 -1.496214 8C 5s -0.034043 0.142739 -0.152352 -0.043898 -0.304601 0.786347 8C 1pz -0.009631 0.001665 -0.000961 0.002455 -0.009409 0.021491 8C 1px 0.028794 0.001205 -0.000520 -0.004937 -0.006981 0.016672 8C 1py 0.003973 0.002120 0.002050 0.003063 0.010263 -0.032026 8C 2pz 0.106109 -0.013446 0.066814 -0.035647 -0.131745 0.385031 8C 2px -0.225113 -0.011002 0.035392 0.039370 -0.083551 0.244808 8C 2py -0.061827 -0.022281 -0.122036 -0.031092 0.325885 -0.882370 8C 3pz -0.005349 0.002243 0.033096 0.063514 0.034597 -0.073215 8C 3px -0.002042 0.000984 0.024476 0.019431 0.019800 -0.051483 8C 3py -0.024745 0.038065 -0.037614 0.005237 -0.051576 0.149190 8C 1dz2 -0.025726 0.039068 0.012785 0.031079 -0.007175 0.019993 8C 1dxz 0.012782 0.017613 0.002052 0.011374 0.013331 -0.039818 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31O 2py -0.014843 -0.048065 -0.024292 -0.029718 -0.052840 0.109477 31O 3pz -0.119970 -0.000681 0.050743 0.020109 0.064942 -0.103816 31O 3px -0.030368 0.020625 -0.141993 -0.031721 -0.112469 0.282152 31O 3py 0.138579 0.008444 -0.043694 -0.048469 -0.024748 0.098027 31O 1dz2 0.020547 -0.041672 -0.012768 -0.050278 0.018574 -0.050833 31O 1dxz -0.073150 0.101483 0.018622 0.074134 0.016739 -0.050798 31O 1dyz 0.059644 -0.012487 -0.004074 -0.005649 0.032083 -0.084443 31O 1dx2y2 0.036985 0.014367 0.008697 -0.008938 -0.016484 0.045632 31O 1dxy 0.044637 0.070971 0.026821 0.041371 -0.002193 -0.001072 31O 2dz2 0.010335 0.000588 -0.000271 -0.005527 -0.006864 0.011808 31O 2dxz 0.012162 0.007259 -0.001319 0.000081 -0.019409 0.048669 31O 2dyz 0.021082 -0.004148 -0.006955 -0.006965 -0.014111 0.039464 31O 2dx2y2 -0.007012 -0.001421 -0.001549 -0.000036 0.004073 -0.008543 31O 2dxy -0.008397 0.006348 0.004916 0.010380 0.024696 -0.062454 31O 1f0 0.162779 0.209805 0.030002 0.095521 0.059528 -0.204011 31O 1f+1 -0.191139 0.203148 0.058190 0.183858 -0.057990 0.162182 31O 1f-1 0.086782 -0.035123 -0.014165 -0.047399 0.045396 -0.119804 31O 1f+2 0.189590 -0.265203 -0.073333 -0.198054 0.033081 -0.079271 31O 1f-2 -0.000631 0.045844 0.012947 0.014283 -0.039571 0.095094 31O 1f+3 -0.244689 0.036676 0.026391 0.050425 -0.067605 0.192837 31O 1f-3 0.020319 0.263080 0.079722 0.176102 0.050033 -0.161751 32O 1s -0.000110 -0.000044 -0.000004 -0.000169 -0.000101 -0.000158 32O 2s -0.000295 -0.000148 -0.000073 -0.000527 -0.000267 -0.000506 32O 3s 0.001346 0.002021 0.002172 0.004748 0.000772 0.005543 32O 4s 0.000617 -0.002898 -0.008869 -0.010200 -0.000535 -0.015446 32O 5s 0.010130 -0.024474 0.013552 0.025748 0.037481 0.025028 32O 1pz 0.001263 -0.002341 -0.005511 0.001477 0.000606 0.003415 32O 1px 0.000920 -0.003518 -0.001041 -0.000367 0.001846 0.000037 32O 1py 0.000417 -0.001899 0.002268 0.001000 0.002306 -0.001848 32O 2pz -0.011035 0.014414 0.029472 -0.010051 0.000682 -0.010659 32O 2px -0.007624 0.014045 0.009787 -0.002722 -0.008274 -0.000639 32O 2py 0.003229 0.004020 -0.008787 -0.001762 -0.001371 0.003657 32O 3pz -0.010864 -0.008929 -0.019129 -0.014243 0.010520 0.019253 32O 3px 0.004694 -0.015054 0.002411 -0.008745 0.016284 0.005994 32O 3py 0.006963 -0.032754 0.017649 0.011308 0.036998 -0.013289 32O 1dz2 0.002196 -0.002863 -0.004396 -0.000037 0.002797 0.001416 32O 1dxz -0.000790 0.002863 0.004658 -0.001602 -0.000902 -0.004219 32O 1dyz -0.000803 0.005399 0.007450 -0.002317 0.001143 -0.002261 32O 1dx2y2 -0.002078 0.004151 0.003113 -0.003263 -0.003328 -0.000267 32O 1dxy -0.004728 0.002042 0.002583 -0.000358 -0.006060 0.003722 32O 2dz2 0.000180 0.001687 0.002825 -0.000508 0.000664 -0.002737 32O 2dxz 0.003376 -0.002417 -0.005156 0.003303 0.002719 0.002828 32O 2dyz -0.005577 0.006064 0.010367 -0.004753 -0.000161 -0.001527 32O 2dx2y2 -0.000708 -0.001448 -0.000948 0.001653 -0.000312 0.001576 32O 2dxy -0.001048 0.002900 0.005312 -0.001193 0.000691 -0.001760 32O 1f0 -0.017686 0.000740 0.010307 -0.008673 -0.002410 0.003076 32O 1f+1 -0.019075 0.018196 0.035647 -0.013919 0.012603 0.004794 32O 1f-1 0.008919 0.000687 -0.005823 0.001429 0.001498 -0.003488 32O 1f+2 0.010862 -0.013083 -0.028641 0.005108 -0.004540 -0.006400 32O 1f-2 0.005669 0.000957 0.007707 -0.001667 0.009537 -0.002794 32O 1f+3 -0.013497 0.015849 0.014837 -0.002796 -0.007967 0.004867 32O 1f-3 0.017139 -0.011412 0.001665 0.003490 0.015577 -0.008266 33O 1s -0.000320 0.000519 0.000117 -0.000152 0.008276 0.003287 33O 2s -0.001079 0.001362 0.000278 -0.000551 0.024910 0.009894 33O 3s 0.008026 -0.007944 -0.000076 0.006341 -0.167781 -0.067864 33O 4s -0.021555 -0.003779 -0.015004 -0.028929 0.099657 0.050874 33O 5s 0.019434 0.126992 0.071914 -0.024121 -0.631786 -0.278705 33O 1pz 0.013541 -0.003282 0.014171 0.010887 -0.021388 -0.005592 33O 1px -0.002284 -0.004210 0.010202 0.000557 0.072441 0.028371 33O 1py -0.012428 0.006694 -0.022691 -0.011914 0.016377 0.006111 33O 2pz -0.025854 0.008155 -0.035951 -0.034193 -0.121807 -0.056637 33O 2px 0.002116 0.018950 -0.019904 0.003711 0.011388 0.000651 33O 2py 0.028458 -0.012362 0.055412 0.030078 -0.071996 -0.023775 33O 3pz 0.030613 0.022655 0.002977 0.003345 -0.103924 -0.042022 33O 3px 0.002291 -0.080282 -0.020043 0.016561 0.285001 0.132036 33O 3py 0.012540 -0.011388 -0.013578 0.022075 0.060802 0.002465 33O 1dz2 -0.000077 0.004401 -0.021073 -0.027749 0.003432 0.001042 33O 1dxz 0.029449 -0.024594 0.049643 0.036686 -0.049559 -0.020304 33O 1dyz 0.029397 -0.013241 0.033407 0.046849 0.066661 0.023691 33O 1dx2y2 0.022715 -0.012708 0.072137 0.040359 0.071969 0.024070 33O 1dxy -0.031523 0.024232 -0.089861 -0.070583 0.045820 0.018609 33O 2dz2 0.002800 0.001694 0.003140 -0.001206 -0.014594 -0.007452 33O 2dxz -0.001668 -0.000009 0.003331 0.002623 0.080054 0.032011 33O 2dyz 0.002501 0.001856 0.002657 0.005088 -0.007354 -0.002516 33O 2dx2y2 0.006330 -0.003312 0.003424 0.002606 -0.039980 -0.016969 33O 2dxy -0.000640 0.001141 -0.006243 -0.004766 0.018598 0.005729 33O 1f0 0.081066 -0.062189 0.192010 0.158392 0.064755 0.018093 33O 1f+1 0.067041 -0.034560 0.119512 0.117354 0.051271 0.016932 33O 1f-1 0.034651 0.036825 -0.061230 0.000425 0.290317 0.097391 33O 1f+2 -0.020490 0.021373 -0.035339 -0.015722 0.011891 0.008971 33O 1f-2 -0.057722 0.044851 -0.129196 -0.106874 -0.117689 -0.042218 33O 1f+3 0.141279 -0.071877 0.312289 0.234624 0.136518 0.035595 33O 1f-3 -0.057487 0.068478 -0.226846 -0.160545 0.255758 0.091387 34O 1s -0.002143 -0.000152 0.000475 0.000371 -0.002778 0.007985 34O 2s -0.007254 -0.000575 0.001218 0.001273 -0.008281 0.023974 34O 3s 0.058454 0.010388 -0.005781 -0.010966 0.052807 -0.158757 34O 4s -0.147431 -0.037517 -0.013211 0.032711 -0.015506 0.077673 34O 5s 0.129392 -0.065911 0.137887 0.008966 0.249339 -0.677061 34O 1pz -0.016312 0.023696 0.004696 0.011180 -0.005849 0.021235 34O 1px 0.052605 0.005273 0.002357 -0.006648 0.022967 -0.066394 34O 1py -0.010992 0.015775 0.003925 0.009757 0.006604 -0.015036 34O 2pz 0.042058 -0.058601 -0.006296 -0.029852 0.010417 -0.050401 34O 2px -0.104806 -0.038258 -0.015925 0.014620 0.041742 -0.097316 34O 2py 0.013238 -0.028649 -0.013077 -0.024133 -0.045091 0.104362 34O 3pz 0.043533 0.031767 -0.023488 -0.026823 -0.031017 0.116380 34O 3px 0.100235 -0.059462 0.083422 0.013773 0.106326 -0.272763 34O 3py -0.139282 -0.009282 0.011176 0.007273 0.048166 -0.078345 34O 1dz2 -0.026452 0.068907 0.012521 0.034199 0.022026 -0.066957 34O 1dxz 0.042355 -0.084917 -0.025620 -0.076504 0.010655 -0.025530 34O 1dyz -0.071613 -0.011259 0.000621 0.017839 0.029987 -0.077768 34O 1dx2y2 -0.068087 0.000684 0.011232 0.001512 -0.016984 0.052312 34O 1dxy -0.010840 -0.071061 -0.019416 -0.048083 0.004392 -0.006664 34O 2dz2 -0.014958 0.012367 0.002195 0.005760 -0.018185 0.045054 34O 2dxz -0.003309 -0.004919 0.001402 -0.005516 -0.001397 0.002248 34O 2dyz -0.016087 -0.002924 -0.002888 0.001824 0.003406 -0.008544 34O 2dx2y2 0.011343 -0.007516 -0.001963 -0.002527 0.025804 -0.071362 34O 2dxy -0.006615 0.003978 -0.002196 -0.001995 -0.017354 0.041172 34O 1f0 -0.021548 0.053678 0.008570 0.052823 -0.016776 0.053109 34O 1f+1 -0.185213 0.342145 0.074777 0.251760 0.038810 -0.134777 34O 1f-1 -0.002275 0.073799 0.016820 0.017832 -0.026217 0.063428 34O 1f+2 -0.139092 -0.188180 -0.071957 -0.103042 0.053509 -0.129394 34O 1f-2 -0.309682 -0.098414 -0.038436 -0.000572 0.158131 -0.398489 34O 1f+3 0.119697 -0.118575 -0.040828 -0.092797 -0.025831 0.081752 34O 1f-3 -0.142365 0.207120 0.053463 0.173177 0.015287 -0.049989 35O 1s 0.000332 0.000541 0.000062 0.000170 0.008375 0.002964 35O 2s 0.001066 0.001594 0.000141 0.000480 0.025330 0.008915 35O 3s -0.005717 -0.014653 0.000754 0.001725 -0.173389 -0.059509 35O 4s 0.008007 0.025918 -0.008466 -0.022966 0.117805 0.031518 35O 5s -0.065334 0.182532 -0.020809 -0.076655 -0.630695 -0.274374 35O 1pz 0.007085 -0.005684 0.013609 0.008856 0.024179 0.009909 35O 1px -0.004473 -0.001932 0.012683 0.000501 -0.074496 -0.024493 35O 1py -0.014575 0.005747 -0.022883 -0.014637 -0.014401 -0.006642 35O 2pz -0.021802 0.023482 -0.035793 -0.030128 -0.099141 -0.042911 35O 2px -0.003201 0.016260 -0.042215 -0.025474 -0.041149 -0.029318 35O 2py 0.029646 -0.004108 0.051284 0.025884 -0.076279 -0.024610 35O 3pz 0.002840 -0.031626 0.019668 -0.019513 0.083929 0.060397 35O 3px -0.026534 0.148997 0.065384 -0.057136 -0.297992 -0.118577 35O 3py -0.050701 0.039502 0.023087 -0.015439 -0.049181 -0.031662 35O 1dz2 0.008403 -0.019502 0.044316 0.012443 -0.006068 -0.000998 35O 1dxz -0.014849 0.010626 -0.040024 -0.040127 -0.037202 -0.012793 35O 1dyz -0.035888 0.012726 -0.054697 -0.039902 0.062772 0.025043 35O 1dx2y2 -0.010870 0.021362 -0.045271 -0.046347 0.067787 0.025060 35O 1dxy 0.036817 -0.020751 0.092347 0.073481 0.064130 0.021371 35O 2dz2 0.001637 -0.003973 0.006442 0.007560 0.045462 0.016452 35O 2dxz -0.001646 0.004233 -0.004065 -0.005683 -0.024410 -0.010712 35O 2dyz -0.003438 0.004695 -0.004255 -0.004434 -0.006363 -0.002448 35O 2dx2y2 -0.006465 0.004583 -0.003629 -0.011184 -0.044977 -0.018100 35O 2dxy -0.004285 0.004445 0.004935 -0.000679 -0.057409 -0.022085 35O 1f0 0.002483 -0.009127 0.053230 0.058538 0.040244 0.015909 35O 1f+1 0.092123 -0.081820 0.256716 0.183748 0.145080 0.045973 35O 1f-1 -0.010827 0.005943 0.046915 0.007274 0.065747 0.023990 35O 1f+2 0.060617 -0.027845 0.029343 0.058595 -0.285253 -0.117466 35O 1f-2 -0.132679 0.075529 -0.241585 -0.184483 0.220233 0.093311 35O 1f+3 0.067267 -0.045915 0.127683 0.121315 -0.092238 -0.034331 35O 1f-3 -0.103746 0.064435 -0.287963 -0.207483 -0.133718 -0.043447 630 631 632 633 634 635 5.61932 5.63173 5.63215 5.63776 5.66439 5.66477 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.006506 0.006022 -0.012443 -0.004296 0.000054 0.000285 0Cu 2s -0.011190 0.010784 -0.022254 -0.007665 -0.000003 0.000463 0Cu 3s -0.108523 0.101073 -0.208810 -0.072062 0.000742 0.004704 0Cu 4s 0.203431 -0.196332 0.404876 0.139615 -0.000785 -0.008818 0Cu 5s -0.404296 0.581135 -1.172453 -0.401363 -0.008188 0.019008 0Cu 6s 0.049036 0.041460 -0.071593 -0.010044 -0.028058 -0.016042 0Cu 1pz 0.000257 -0.000443 0.000604 -0.000274 0.001724 -0.001949 0Cu 1px -0.001994 0.001258 -0.002771 -0.001261 -0.000157 -0.000895 0Cu 1py -0.000237 0.000200 -0.000235 0.000069 0.002082 0.001335 0Cu 2pz -0.000969 0.001890 -0.002611 0.001125 -0.007927 0.009049 0Cu 2px 0.008083 -0.005462 0.011908 0.005393 0.000612 0.004160 0Cu 2py 0.001003 -0.000868 0.001101 -0.000191 -0.009670 -0.006279 0Cu 3pz 0.000648 -0.004721 0.006989 -0.002125 0.021157 -0.024825 0Cu 3px -0.013118 0.014233 -0.029452 -0.013071 -0.000996 -0.011291 0Cu 3py -0.001872 0.002078 -0.003444 -0.000441 0.026467 0.017612 0Cu 1dz2 -0.001022 0.005580 0.002020 0.000078 -0.002257 0.000655 0Cu 1dxz -0.001513 -0.001029 -0.001714 -0.000432 0.000916 -0.002476 0Cu 1dyz -0.001178 0.015173 0.004761 0.007707 -0.001106 0.000242 0Cu 1dx2y2 0.001407 0.001754 0.000430 -0.000739 0.001125 -0.000774 0Cu 1dxy -0.000312 0.004780 0.003676 0.003543 0.002839 0.002402 0Cu 2dz2 0.010593 -0.031489 0.008999 -0.016569 0.006528 -0.002568 0Cu 2dxz 0.013310 -0.004201 0.021253 0.009866 -0.002088 0.006219 0Cu 2dyz 0.006763 -0.068579 -0.005878 -0.070469 0.004494 -0.002494 0Cu 2dx2y2 -0.017556 0.003978 -0.026217 -0.013606 -0.003068 0.002028 0Cu 2dxy -0.004376 -0.018336 -0.018697 -0.033175 -0.006840 -0.006756 0Cu 3dz2 -0.065016 0.153480 -0.086007 0.109368 -0.013224 0.005787 0Cu 3dxz -0.078656 0.041529 -0.127310 -0.062182 -0.002193 -0.005666 0Cu 3dyz -0.034250 0.295543 -0.010579 0.378943 -0.014502 0.015076 0Cu 3dx2y2 0.112250 -0.048852 0.180838 0.104593 0.008273 -0.000579 0Cu 3dxy 0.037955 0.070943 0.088933 0.181213 0.005157 0.011766 0Cu 4pz 0.040350 0.025754 -0.043357 -0.004186 -0.092522 0.108675 0Cu 4px -0.100224 -0.077764 0.130465 0.052578 0.002883 0.050383 0Cu 4py -0.018967 -0.005197 0.012621 0.003651 -0.119968 -0.082132 0Cu 4dz2 0.059286 0.086059 -0.352779 0.093362 -0.046860 0.071611 0Cu 4dxz 0.085865 0.217034 -0.376355 -0.168341 0.057079 -0.046522 0Cu 4dyz 0.018754 -0.129001 -0.273703 0.465285 -0.067423 0.060688 0Cu 4dx2y2 -0.122293 -0.338331 0.554338 0.274280 -0.025812 -0.051852 0Cu 4dxy -0.021795 -0.161629 0.103909 0.250839 0.029258 0.062186 0Cu 1f0 -0.006990 -0.063669 0.045134 -0.043222 -0.054260 -0.467841 0Cu 1f+1 0.002098 0.064108 -0.064128 0.083882 0.150682 -0.302240 0Cu 1f-1 0.007797 -0.051675 0.007350 -0.129105 -0.504302 0.077902 0Cu 1f+2 0.006997 0.003849 -0.074547 -0.094530 -0.082703 -0.321735 0Cu 1f-2 -0.002114 0.111415 -0.050684 0.184735 -0.195475 -0.023701 0Cu 1f+3 0.012150 0.038279 -0.071440 -0.035931 -0.141216 0.056975 0Cu 1f-3 0.006830 -0.027776 -0.055601 -0.148237 0.309103 0.114847 1Cu 1s -0.006410 -0.006899 0.012073 0.004174 -0.000056 -0.000284 1Cu 2s -0.011016 -0.012327 0.021595 0.007454 0.000001 -0.000462 1Cu 3s -0.106905 -0.115761 0.202598 0.070020 -0.000767 -0.004685 1Cu 4s 0.200288 0.224209 -0.393056 -0.135761 0.000816 0.008792 1Cu 5s -0.394633 -0.641284 1.147217 0.393216 0.008250 -0.019415 1Cu 6s 0.047265 -0.035612 0.074054 0.009110 0.028045 0.016518 1Cu 1pz -0.000227 -0.000271 0.000726 -0.000285 0.001694 -0.001976 1Cu 1px 0.001945 0.001598 -0.002602 -0.001252 -0.000163 -0.000897 1Cu 1py 0.000235 0.000070 -0.000300 0.000086 0.002087 0.001361 1Cu 2pz 0.000844 0.001185 -0.003114 0.001165 -0.007805 0.009167 1Cu 2px -0.007865 -0.006841 0.011212 0.005373 0.000637 0.004170 1Cu 2py -0.000992 -0.000371 0.001348 -0.000266 -0.009693 -0.006389 1Cu 3pz -0.000377 -0.003336 0.007968 -0.002129 0.020872 -0.025107 1Cu 3px 0.012543 0.016526 -0.028158 -0.013208 -0.001047 -0.011322 1Cu 3py 0.001825 0.001572 -0.003676 -0.000272 0.026521 0.017890 1Cu 1dz2 -0.001078 0.004949 0.003679 -0.000394 0.002208 -0.000727 1Cu 1dxz -0.001554 -0.001868 0.000117 0.000505 -0.000832 0.002522 1Cu 1dyz -0.001127 0.012504 0.009951 -0.007901 0.001174 -0.000193 1Cu 1dx2y2 0.001437 0.001304 0.001350 0.000419 -0.001054 0.000835 1Cu 1dxy -0.000303 0.005697 0.001918 -0.003856 -0.002818 -0.002489 1Cu 2dz2 0.010302 -0.010426 -0.031732 0.017690 -0.006437 0.002747 1Cu 2dxz 0.013329 0.014840 -0.015608 -0.009798 0.001888 -0.006330 1Cu 2dyz 0.005768 -0.042924 -0.053508 0.071135 -0.004702 0.002376 1Cu 2dx2y2 -0.017537 -0.019298 0.017855 0.014220 0.002888 -0.002162 1Cu 2dxy -0.004646 -0.025476 -0.004618 0.033907 0.006771 0.006963 1Cu 3dz2 -0.062396 0.014481 0.177494 -0.113247 0.013150 -0.006171 1Cu 3dxz -0.078303 -0.080915 0.107207 0.060774 0.002664 0.005867 1Cu 3dyz -0.028219 0.153391 0.250805 -0.381461 0.015164 -0.014951 1Cu 3dx2y2 0.111790 0.121458 -0.142805 -0.104609 -0.007893 0.000773 1Cu 3dxy 0.039682 0.111697 0.008183 -0.182367 -0.004853 -0.012221 1Cu 4pz -0.041243 0.021747 -0.045061 -0.005840 -0.090515 0.109346 1Cu 4px 0.102889 -0.064481 0.134691 0.055981 0.003300 0.050392 1Cu 4py 0.019382 -0.007390 0.011453 0.003654 -0.119382 -0.083880 1Cu 4dz2 0.062470 -0.242285 0.265873 -0.091834 0.045905 -0.071451 1Cu 4dxz 0.087903 -0.188797 0.392850 0.169721 -0.055803 0.046602 1Cu 4dyz 0.024287 -0.295223 0.036113 -0.459818 0.066947 -0.059131 1Cu 4dx2y2 -0.124267 0.265971 -0.593715 -0.275330 0.025876 0.053146 1Cu 4dxy -0.020426 -0.003613 -0.198575 -0.248619 -0.029557 -0.061883 1Cu 1f0 0.008420 -0.000665 0.077154 -0.043953 -0.057785 -0.470583 1Cu 1f+1 -0.004778 0.015792 -0.087589 0.083626 0.147800 -0.303826 1Cu 1f-1 -0.005584 0.023210 0.044575 -0.128687 -0.502163 0.079165 1Cu 1f+2 -0.005973 0.058470 -0.045849 -0.096345 -0.084410 -0.324432 1Cu 1f-2 -0.002475 -0.019517 -0.117601 0.183663 -0.195700 -0.022759 1Cu 1f+3 -0.012528 0.037620 -0.070426 -0.037611 -0.140075 0.056946 1Cu 1f-3 -0.004608 0.060273 -0.009032 -0.149337 0.308187 0.116419 2C 1s -0.007054 0.005110 0.003010 -0.000374 0.000493 -0.000250 2C 2s -0.012877 0.009758 0.005542 -0.000503 0.003361 -0.001367 2C 3s -0.007352 0.007298 0.006738 -0.008023 -0.093410 0.040698 2C 4s 0.515597 -0.421498 -0.238299 0.049270 0.277925 -0.132433 2C 5s -0.840958 1.201242 0.698610 -0.000940 0.100772 0.045698 2C 1pz 0.044216 -0.029013 -0.028578 0.004487 -0.022621 0.007711 2C 1px 0.006983 -0.022516 0.028184 -0.011975 -0.002711 0.000476 2C 1py 0.035206 -0.028769 -0.007140 -0.001878 -0.016431 0.004291 2C 2pz 0.381619 -0.361773 -0.045829 -0.021346 0.097018 -0.062069 2C 2px 0.116728 0.066546 -0.327719 0.108415 0.000001 -0.009010 2C 2py 0.087674 -0.074419 -0.102932 0.025828 0.116662 -0.019152 2C 3pz -0.231324 0.279979 0.181830 -0.008609 0.060023 -0.001090 2C 3px -0.065243 0.088894 -0.006315 0.034627 0.020456 0.007945 2C 3py -0.089802 0.156944 0.083270 0.008189 -0.002680 -0.014053 2C 1dz2 0.046330 -0.046092 0.006397 -0.014679 0.004659 -0.000773 2C 1dxz 0.018274 0.006961 -0.045119 0.026969 0.001866 0.002072 2C 1dyz 0.072085 -0.050947 -0.022278 0.000288 0.000727 -0.004414 2C 1dx2y2 -0.022122 0.014627 0.005584 -0.001588 -0.002178 0.000699 2C 1dxy 0.013985 0.006017 -0.035324 0.024316 -0.002696 -0.000281 2C 2dz2 0.040470 -0.107707 0.101292 -0.056996 0.035760 -0.009107 2C 2dxz -0.025233 0.111873 -0.192291 0.097153 0.011736 0.010722 2C 2dyz 0.143722 -0.120076 -0.043315 -0.006686 0.043663 -0.028500 2C 2dx2y2 0.011797 0.003179 -0.010821 -0.004959 -0.020338 0.002441 2C 2dxy 0.053821 0.041200 -0.171812 0.092681 -0.006318 -0.002684 2C 1f0 0.015803 -0.052043 0.081273 -0.055255 0.014476 -0.000863 2C 1f+1 0.031820 0.032592 -0.090931 0.054589 0.005845 0.000805 2C 1f-1 0.036076 -0.041074 0.015409 -0.013524 0.026833 -0.011183 2C 1f+2 -0.040605 0.034507 -0.013098 0.014491 -0.012735 0.012333 2C 1f-2 0.012135 0.045675 -0.110854 0.065637 0.009325 -0.000580 2C 1f+3 -0.004795 0.014035 -0.020025 0.012533 -0.002086 0.003344 2C 1f-3 0.031186 -0.029697 0.020827 -0.015475 0.007444 -0.009725 3C 1s -0.006124 -0.006218 -0.002857 0.000042 -0.000237 -0.000536 3C 2s -0.011145 -0.011665 -0.005551 0.000118 -0.001365 -0.003407 3C 3s -0.005107 -0.017417 0.011563 0.003049 0.041520 0.092499 3C 4s 0.438366 0.543087 0.147865 -0.031719 -0.134175 -0.275849 3C 5s -0.645692 -1.314359 -0.691617 0.084705 0.042032 -0.084824 3C 1pz 0.027297 0.029837 0.007130 -0.010831 0.004038 0.014810 3C 1px 0.016064 0.005628 0.028503 0.028693 0.002588 0.009451 3C 1py -0.037621 -0.041228 -0.016324 0.007433 -0.007631 -0.021742 3C 2pz 0.060367 0.086832 0.068659 0.060620 -0.015090 -0.108188 3C 2px 0.068825 0.198055 -0.168163 -0.286066 -0.016685 -0.052067 3C 2py -0.339350 -0.378667 -0.140586 0.011213 0.060148 0.087883 3C 3pz -0.060047 -0.150654 -0.073000 0.027229 -0.016781 0.005971 3C 3px -0.039249 -0.087674 -0.077866 -0.052234 0.003237 -0.006429 3C 3py 0.190102 0.318896 0.169450 -0.028195 0.001644 0.058748 3C 1dz2 -0.009839 -0.015747 0.003159 0.022024 -0.000621 0.001133 3C 1dxz 0.021572 0.024497 -0.001732 -0.029048 -0.000226 -0.002675 3C 1dyz -0.056380 -0.050567 -0.028444 -0.013902 0.004312 -0.001624 3C 1dx2y2 -0.037286 -0.033172 -0.023199 -0.023145 -0.000282 0.003773 3C 1dxy -0.036617 -0.045668 0.005860 0.048287 0.001464 0.001940 3C 2dz2 -0.035062 -0.060876 0.027247 0.093470 0.001155 0.008423 3C 2dxz 0.010701 0.048731 -0.056393 -0.123835 -0.001097 -0.028042 3C 2dyz -0.124574 -0.112452 -0.093050 -0.067795 0.027958 0.030754 3C 2dx2y2 0.007829 0.014373 -0.061346 -0.121724 0.002069 0.031776 3C 2dxy -0.056714 -0.127866 0.098778 0.208822 0.009118 0.027270 3C 1f0 -0.003999 -0.007564 -0.008552 -0.015623 0.003234 0.011897 3C 1f+1 0.023277 0.007602 0.023420 0.033381 -0.009279 -0.004105 3C 1f-1 -0.006141 0.007967 -0.026061 -0.046332 0.005685 -0.005099 3C 1f+2 -0.020371 -0.002916 -0.045709 -0.082093 0.009982 0.018445 3C 1f-2 -0.036971 -0.048535 0.027220 0.080533 0.009142 0.013350 3C 1f+3 0.037424 0.051090 -0.032790 -0.099265 -0.005464 -0.020704 3C 1f-3 -0.025705 0.008964 -0.051964 -0.100384 0.002264 0.006421 4C 1s -0.006706 0.007880 0.004489 -0.000128 0.007733 -0.002373 4C 2s -0.015006 0.017499 0.009610 -0.000468 0.013762 -0.004168 4C 3s 0.226327 -0.284500 -0.151284 0.019584 0.004192 -0.009107 4C 4s -0.728173 0.904184 0.450939 -0.087844 -0.331467 0.132372 4C 5s 0.360880 0.083745 0.044693 -0.008968 0.003706 -0.051140 4C 1pz -0.010622 -0.003280 0.008714 -0.018667 -0.018734 0.008349 4C 1px -0.000871 0.014743 -0.028505 0.054025 -0.007898 0.006660 4C 1py -0.009762 0.003877 -0.003080 0.011252 -0.014566 -0.000888 4C 2pz 0.442739 -0.363959 -0.094965 0.062068 -0.007485 -0.024775 4C 2px 0.094603 0.043825 -0.240034 -0.161299 0.036508 -0.023516 4C 2py 0.300062 -0.192244 -0.155358 -0.030345 -0.000135 0.011361 4C 3pz -0.677960 1.250205 0.492311 0.116260 0.177398 -0.080300 4C 3px -0.113291 -0.099411 0.709423 -0.346206 0.062563 -0.077141 4C 3py -0.463418 0.722958 0.568081 -0.068786 0.168241 0.002742 4C 1dz2 -0.009049 -0.004131 -0.023635 -0.001288 -0.025737 0.019424 4C 1dxz -0.025396 -0.003058 0.025277 0.001926 0.000127 0.005613 4C 1dyz 0.031456 -0.047186 -0.024951 -0.000280 -0.061890 0.013838 4C 1dx2y2 0.039728 -0.016728 -0.004204 -0.001395 0.000683 0.007569 4C 1dxy 0.026269 -0.027694 0.001774 0.002309 -0.018748 0.007438 4C 2dz2 -0.077636 -0.097672 0.336434 -0.101683 -0.000784 -0.028265 4C 2dxz -0.048335 0.283043 -0.505177 0.178698 0.037457 -0.013875 4C 2dyz -0.108541 0.123791 0.067949 -0.004642 -0.045391 0.035244 4C 2dx2y2 0.058505 0.010019 -0.030410 0.007548 -0.091734 0.011132 4C 2dxy -0.011993 0.241945 -0.355040 0.117477 -0.059048 0.023068 4C 1f0 0.041017 0.002179 -0.075380 0.048658 0.011088 -0.015024 4C 1f+1 0.065928 -0.086416 0.055467 -0.049158 0.037921 -0.022938 4C 1f-1 0.214226 -0.126207 -0.159361 0.056403 -0.040486 0.009543 4C 1f+2 -0.126363 0.114855 0.002633 0.019060 -0.016109 -0.001629 4C 1f-2 0.073026 -0.139338 0.126997 -0.103507 -0.005711 -0.002823 4C 1f+3 0.023550 -0.016744 -0.017625 0.001571 -0.014551 0.001829 4C 1f-3 0.032793 0.025178 -0.094979 0.053529 0.031960 0.000241 5C 1s -0.005219 -0.008753 -0.004553 -0.000248 -0.002360 -0.007636 5C 2s -0.011803 -0.019665 -0.009493 0.000036 -0.004116 -0.013691 5C 3s 0.177329 0.336681 0.117478 -0.028306 -0.014608 0.004138 5C 4s -0.579195 -1.103563 -0.292913 0.150367 0.163736 0.287187 5C 5s 0.362088 -0.036338 -0.034781 -0.046093 -0.044207 -0.014069 5C 1pz -0.009093 -0.004147 0.001221 0.020773 -0.002611 0.014243 5C 1px -0.003934 -0.002644 0.001339 -0.061744 0.003259 0.003366 5C 1py 0.010320 0.002525 -0.000870 -0.013707 -0.009068 -0.021131 5C 2pz 0.230952 0.201372 0.148057 -0.025763 0.017530 -0.013749 5C 2px 0.124380 0.250892 -0.163480 0.003808 -0.000235 0.031965 5C 2py -0.395476 -0.380499 -0.191694 0.031968 0.022528 0.017868 5C 3pz -0.299039 -0.683265 -0.525442 -0.190969 0.021205 -0.150124 5C 3px -0.211886 -0.667559 0.067399 0.679621 -0.036511 -0.052120 5C 3py 0.487758 1.190220 0.744382 0.097797 0.095555 0.180118 5C 1dz2 -0.028145 -0.025172 -0.020177 -0.003626 -0.017926 -0.017838 5C 1dxz -0.020578 -0.009604 0.007139 0.005709 -0.001615 0.008762 5C 1dyz -0.029596 -0.054997 -0.021669 0.002405 -0.012963 -0.057901 5C 1dx2y2 0.031083 0.001685 0.012001 -0.001337 -0.011616 -0.012749 5C 1dxy 0.006233 -0.001144 -0.027762 -0.017173 -0.010258 -0.024277 5C 2dz2 -0.003079 -0.011794 0.119618 0.145848 -0.002414 -0.075234 5C 2dxz -0.045183 0.060199 -0.177231 -0.225731 -0.005088 -0.044496 5C 2dyz 0.072142 0.224993 -0.108331 -0.228717 -0.040137 -0.059797 5C 2dx2y2 0.084398 0.162404 -0.180513 -0.279498 0.039522 0.047209 5C 2dxy 0.058726 -0.094057 0.338324 0.442116 0.000570 -0.000114 5C 1f0 -0.100291 -0.123212 -0.021859 0.058070 -0.008080 -0.040940 5C 1f+1 0.021844 0.040092 -0.038633 -0.087489 -0.000297 -0.030516 5C 1f-1 -0.019322 -0.043136 0.033411 0.095479 -0.014000 -0.000317 5C 1f+2 -0.125502 -0.149580 -0.025859 0.082469 -0.008992 -0.023728 5C 1f-2 -0.112812 -0.081691 -0.119818 -0.156053 0.001099 0.000002 5C 1f+3 0.116425 0.115537 0.055038 0.022048 -0.010811 -0.008960 5C 1f-3 -0.059371 -0.082010 0.027341 0.125398 0.018696 0.030672 6C 1s -0.005221 -0.008685 -0.004679 0.000265 0.002338 0.007630 6C 2s -0.011813 -0.018930 -0.010889 0.000001 0.004075 0.013684 6C 3s 0.178460 0.287433 0.211029 0.028641 0.014758 -0.004292 6C 4s -0.584643 -0.867125 -0.742057 -0.153635 -0.163280 -0.286268 6C 5s 0.361196 -0.037953 -0.030125 0.052656 0.043500 0.015292 6C 1pz 0.008902 0.001744 0.003866 0.020772 -0.002688 0.014123 6C 1px 0.004768 -0.000099 0.002302 -0.061736 0.003511 0.003609 6C 1py -0.010152 -0.001175 -0.001998 -0.014045 -0.008994 -0.021078 6C 2pz -0.229084 -0.238864 -0.077435 -0.025934 0.017997 -0.012440 6C 2px -0.129843 -0.007583 -0.295791 0.002503 -0.003077 0.028555 6C 2py 0.394367 0.378843 0.195516 0.033134 0.022625 0.017145 6C 3pz 0.301505 0.812467 0.278282 -0.200134 0.023978 -0.151511 6C 3px 0.206027 0.323433 0.598249 0.672394 -0.035507 -0.053951 6C 3py -0.489880 -1.276904 -0.579462 0.115200 0.090933 0.182579 6C 1dz2 -0.028196 -0.031038 -0.009366 0.003573 0.017844 0.017916 6C 1dxz -0.020532 0.000438 -0.011539 -0.005914 0.001514 -0.008908 6C 1dyz -0.029517 -0.048783 -0.033443 -0.002008 0.012788 0.057891 6C 1dx2y2 0.030961 0.011060 -0.005755 0.001676 0.011582 0.012680 6C 1dxy 0.006285 -0.023232 0.014464 0.017413 0.010185 0.024205 6C 2dz2 -0.002260 0.090521 -0.076334 -0.145447 0.002106 0.074730 6C 2dxz -0.045405 -0.112459 0.152528 0.225867 0.005412 0.044933 6C 2dyz 0.071920 0.039860 0.245792 0.228390 0.040445 0.060297 6C 2dx2y2 0.082957 -0.054428 0.234098 0.281727 -0.038947 -0.046082 6C 2dxy 0.060711 0.224385 -0.272030 -0.441961 -0.001107 -0.001705 6C 1f0 0.099673 0.088464 0.088538 0.058309 -0.007945 -0.041061 6C 1f+1 -0.021243 0.008614 -0.055303 -0.087889 -0.000198 -0.030287 6C 1f-1 0.018409 -0.002498 0.054493 0.094877 -0.014021 -0.000348 6C 1f+2 0.125022 0.106872 0.108391 0.083507 -0.008874 -0.023801 6C 1f-2 0.114697 0.144517 -0.001697 -0.155639 0.001248 -0.000148 6C 1f+3 -0.117176 -0.111048 -0.063340 0.021222 -0.011044 -0.009020 6C 1f-3 0.058154 0.024690 0.082975 0.125749 0.018542 0.030567 7C 1s -0.006709 0.008074 0.004140 -0.000086 -0.007722 0.002364 7C 2s -0.015008 0.017640 0.009379 0.000005 -0.013737 0.004151 7C 3s 0.225678 -0.282630 -0.153825 -0.013294 -0.004774 0.009612 7C 4s -0.724749 0.869613 0.510271 0.066359 0.333653 -0.134611 7C 5s 0.359905 0.085670 0.042001 0.020680 -0.004444 0.049788 7C 1pz 0.011238 -0.006170 0.008347 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-0.243483 0.032688 0.092302 31O 1f-3 0.095916 0.031660 0.075740 0.103123 0.014062 0.012761 32O 1s -0.000946 0.001319 -0.002609 -0.000855 -0.000192 -0.000028 32O 2s -0.003105 0.004333 -0.008576 -0.002778 -0.000592 -0.000053 32O 3s 0.032453 -0.049064 0.097100 0.030599 0.005137 -0.000501 32O 4s -0.091467 0.141422 -0.280194 -0.089140 -0.013048 0.002708 32O 5s 0.194858 -0.253100 0.501549 0.175737 0.039089 0.005794 32O 1pz -0.002446 0.000717 0.005998 -0.003801 -0.000071 0.002050 32O 1px 0.006166 0.004751 -0.004964 -0.003436 -0.002159 -0.000123 32O 1py -0.002651 0.002034 -0.004257 -0.002886 -0.001300 -0.000859 32O 2pz 0.008342 -0.006951 -0.027736 0.016069 0.006406 -0.014266 32O 2px -0.022362 -0.012862 0.005612 0.008088 0.003519 -0.004961 32O 2py 0.007869 0.000604 0.000015 0.005816 0.005500 0.004200 32O 3pz -0.026753 0.015780 -0.049510 -0.059969 0.010721 -0.011230 32O 3px 0.075996 -0.058778 0.117029 0.032842 -0.001386 -0.013825 32O 3py 0.005042 0.001429 -0.002010 0.001036 0.005946 0.001812 32O 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0.013981 0.013625 -0.025704 -0.018367 -0.005289 0.001177 32O 1f-3 0.004502 0.001475 0.002446 0.000995 -0.006639 -0.003302 33O 1s -0.006954 0.002983 0.006453 -0.002819 -0.001754 0.000469 33O 2s -0.022367 0.009276 0.020588 -0.009012 -0.007117 0.002006 33O 3s 0.202613 -0.077557 -0.190643 0.083291 0.101520 -0.030678 33O 4s -0.398874 0.131586 0.450737 -0.167001 -0.337775 0.109781 33O 5s 0.565602 -1.030381 0.070495 0.092708 0.264658 -0.123938 33O 1pz 0.038618 -0.022491 -0.023894 -0.000624 0.025610 -0.005592 33O 1px -0.066620 0.017287 0.087667 -0.029331 -0.025002 0.007643 33O 1py -0.003997 -0.007494 0.022312 -0.010450 0.003529 -0.006341 33O 2pz -0.041048 -0.031123 0.104591 -0.007507 -0.104507 0.023062 33O 2px 0.125515 0.046307 -0.272260 0.077390 0.128933 -0.041864 33O 2py 0.027796 -0.000073 -0.046746 0.019237 -0.003373 0.018999 33O 3pz -0.125227 0.271339 -0.452889 0.269421 -0.068619 0.065303 33O 3px -0.188932 0.300078 0.103307 -0.108815 -0.092882 0.039325 33O 3py -0.158558 0.283322 -0.222507 0.123227 -0.093867 0.004952 33O 1dz2 0.031280 -0.035018 -0.028043 -0.000952 0.047035 -0.043172 33O 1dxz 0.041878 -0.014582 -0.042046 0.027854 0.003981 -0.019334 33O 1dyz -0.003268 0.007186 -0.016403 0.009077 0.062978 -0.008312 33O 1dx2y2 -0.074889 0.062481 0.047110 -0.008766 -0.053642 -0.012596 33O 1dxy -0.040702 0.047296 0.012884 0.014642 -0.017263 0.010262 33O 2dz2 0.006891 -0.015672 0.004450 -0.018009 -0.009046 0.014763 33O 2dxz -0.008947 0.014133 0.006436 -0.009706 0.032210 -0.004799 33O 2dyz 0.002361 -0.015616 -0.000711 -0.019405 -0.020215 -0.000399 33O 2dx2y2 -0.001215 0.002398 -0.012734 0.019418 -0.013349 0.013548 33O 2dxy -0.008659 0.010582 -0.010768 0.008260 0.000312 0.001832 33O 1f0 -0.026859 0.008790 -0.026318 0.028496 0.024711 -0.015617 33O 1f+1 -0.065211 0.089719 -0.027448 0.045376 -0.052570 0.014264 33O 1f-1 -0.245121 0.328378 -0.212638 0.168286 -0.058098 0.027212 33O 1f+2 -0.024213 0.029088 0.049452 -0.029870 -0.040540 0.010257 33O 1f-2 0.063480 -0.032399 -0.001334 0.001433 -0.013377 0.007898 33O 1f+3 -0.134062 0.190006 -0.060020 0.065788 -0.080131 0.016495 33O 1f-3 -0.228413 0.251190 -0.074782 0.090366 -0.087259 0.035852 34O 1s -0.006081 -0.004805 -0.005110 -0.004999 0.000621 0.001838 34O 2s -0.019641 -0.015231 -0.016135 -0.015865 0.002502 0.007340 34O 3s 0.177917 0.134490 0.142916 0.142758 -0.035188 -0.101583 34O 4s -0.348241 -0.258829 -0.321637 -0.299812 0.114085 0.332184 34O 5s 0.452432 1.063154 0.045954 -0.212118 -0.066854 -0.277832 34O 1pz -0.009729 -0.002624 -0.020561 -0.028850 -0.003636 0.001160 34O 1px 0.067702 0.047736 0.070269 0.057010 -0.012981 -0.035357 34O 1py -0.002091 -0.007719 0.013701 0.027883 -0.000153 0.010158 34O 2pz 0.032341 0.009035 0.052499 0.067681 0.009714 -0.016885 34O 2px -0.112952 -0.009070 -0.194833 -0.192729 0.060919 0.158270 34O 2py -0.022548 -0.013920 -0.035877 -0.053422 0.001526 -0.026756 34O 3pz -0.135746 -0.260689 0.088169 0.236078 -0.004509 0.088938 34O 3px 0.058054 0.173003 0.229858 0.354758 -0.037450 -0.048195 34O 3py 0.178920 0.317549 -0.166794 -0.433132 -0.048359 -0.099966 34O 1dz2 0.038192 0.038617 0.018632 0.013275 0.032809 -0.010489 34O 1dxz 0.041793 0.056085 0.034366 -0.001034 -0.009603 -0.050549 34O 1dyz 0.017776 0.025305 0.008843 -0.018556 -0.001945 0.039618 34O 1dx2y2 -0.056798 -0.055386 -0.049668 -0.040099 0.033348 0.035877 34O 1dxy -0.025122 -0.044072 -0.024293 0.014664 0.015241 0.060704 34O 2dz2 -0.003894 -0.010203 -0.010252 -0.008034 -0.018570 -0.016339 34O 2dxz 0.002281 0.003854 -0.000797 -0.021463 -0.003602 0.004495 34O 2dyz 0.005283 -0.001421 -0.009991 0.006792 0.000707 -0.015461 34O 2dx2y2 0.003690 0.008230 0.006683 0.026702 -0.000164 0.024409 34O 2dxy -0.009497 -0.016726 -0.010358 0.019664 -0.010005 -0.018821 34O 1f0 -0.047095 -0.048926 -0.049753 -0.040863 0.016096 0.045933 34O 1f+1 0.083138 0.126529 -0.007717 -0.091902 0.000860 -0.044467 34O 1f-1 -0.036179 -0.028124 -0.003729 0.010675 -0.000397 -0.000005 34O 1f+2 0.113141 0.186304 -0.023868 -0.194714 -0.023430 -0.075719 34O 1f-2 0.270321 0.326240 -0.016683 -0.297183 -0.024170 -0.080799 34O 1f+3 -0.032761 -0.010191 0.037863 0.087186 -0.018426 -0.033408 34O 1f-3 0.048745 0.079549 0.003856 -0.077719 -0.007897 -0.057597 35O 1s -0.007007 0.006909 -0.000846 0.002713 -0.002112 0.000693 35O 2s -0.022674 0.021924 -0.002774 0.008502 -0.008145 0.002686 35O 3s 0.207375 -0.199333 0.032637 -0.074230 0.108456 -0.035673 35O 4s -0.413860 0.445813 -0.129249 0.135639 -0.342580 0.111884 35O 5s 0.555026 -0.502716 -0.909693 -0.099735 0.271343 -0.071738 35O 1pz -0.005802 0.022501 -0.027546 0.019196 0.002953 0.002281 35O 1px 0.074204 -0.082631 0.023967 -0.026501 0.034899 -0.010896 35O 1py 0.026791 -0.020420 -0.005800 -0.000524 0.013857 -0.009138 35O 2pz 0.038239 -0.061645 0.041159 -0.040562 -0.001608 -0.009395 35O 2px -0.134072 0.199940 -0.190221 0.062268 -0.154874 0.049652 35O 2py -0.033634 0.047931 -0.055730 0.004238 -0.055414 0.035450 35O 3pz -0.224537 -0.038101 0.536165 -0.190634 -0.093233 0.033852 35O 3px 0.116579 -0.282512 -0.041750 -0.215621 0.117525 -0.047472 35O 3py -0.094664 -0.139392 0.326770 -0.199532 -0.024679 -0.038489 35O 1dz2 0.027894 -0.033043 0.011253 -0.014272 0.022820 -0.040870 35O 1dxz 0.052952 -0.058508 -0.037077 0.011407 0.047850 -0.024868 35O 1dyz -0.001613 -0.009492 0.015481 -0.009979 0.062239 -0.000803 35O 1dx2y2 -0.074414 0.073114 0.021070 0.012419 -0.049291 -0.000593 35O 1dxy -0.033683 0.026862 -0.001423 0.019187 0.010531 -0.014329 35O 2dz2 -0.004684 0.002753 0.002934 0.015464 0.010502 0.009033 35O 2dxz 0.008949 -0.000975 -0.019822 0.014987 -0.009103 0.010066 35O 2dyz 0.000367 -0.009050 -0.009722 0.016345 -0.021130 0.001632 35O 2dx2y2 -0.000362 -0.010805 0.009062 -0.022793 -0.010706 0.011638 35O 2dxy 0.003922 -0.010836 -0.010352 -0.004957 -0.025662 0.009434 35O 1f0 -0.056841 0.031823 0.080508 -0.032987 -0.048831 0.008055 35O 1f+1 -0.090325 -0.000805 0.097314 -0.047676 0.009783 -0.015941 35O 1f-1 -0.067334 -0.041906 0.198878 -0.107744 -0.004348 -0.007555 35O 1f+2 0.261271 -0.061467 -0.370263 0.141203 0.085822 -0.025949 35O 1f-2 -0.163212 0.005208 0.223227 -0.087594 -0.000229 0.004281 35O 1f+3 0.103558 -0.064630 -0.115400 0.027982 0.070686 -0.021415 35O 1f-3 0.111059 -0.049328 -0.145937 0.031361 0.044674 -0.000347 636 637 638 639 640 641 5.67835 5.67860 5.68197 5.68296 5.69648 5.70321 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000035 0.000029 -0.000003 0.000038 0.000005 0.000182 0Cu 2s 0.000038 0.000072 -0.000004 0.000056 0.000009 0.000289 0Cu 3s 0.000557 0.000526 -0.000050 0.000612 0.000080 0.002997 0Cu 4s -0.000359 -0.001107 0.000137 -0.001136 -0.000088 -0.005446 0Cu 5s -0.032497 0.004191 -0.003334 0.001797 -0.007909 0.014729 0Cu 6s 0.029674 -0.000520 0.002666 -0.007174 0.005578 -0.004122 0Cu 1pz -0.000449 -0.003569 -0.000098 -0.000117 -0.000519 -0.001670 0Cu 1px 0.001245 -0.001002 0.000063 -0.000047 -0.000207 -0.000408 0Cu 1py -0.003273 0.000051 -0.000068 0.000099 -0.000048 -0.000267 0Cu 2pz 0.002037 0.016312 0.000468 0.000518 0.002199 0.007314 0Cu 2px -0.005553 0.004637 -0.000270 0.000215 0.000879 0.001787 0Cu 2py 0.015050 -0.000251 0.000314 -0.000422 0.000221 0.001159 0Cu 3pz -0.005550 -0.046589 -0.001464 -0.001278 -0.005236 -0.016619 0Cu 3px 0.014376 -0.013675 0.000590 -0.000511 -0.002161 -0.004051 0Cu 3py -0.043779 0.000874 -0.000944 0.000944 -0.000568 -0.002386 0Cu 1dz2 0.000742 0.007712 0.001010 -0.001919 -0.003833 -0.006675 0Cu 1dxz -0.001929 -0.012082 0.000005 -0.001002 0.001222 -0.000333 0Cu 1dyz 0.004452 -0.003415 -0.000177 0.001103 -0.010050 -0.021312 0Cu 1dx2y2 0.005063 -0.004839 0.000473 -0.001075 -0.000863 -0.001704 0Cu 1dxy -0.014098 -0.000457 0.000130 -0.000172 -0.003953 -0.008471 0Cu 2dz2 -0.002061 -0.018106 -0.002516 0.004197 0.007139 0.027611 0Cu 2dxz 0.004142 0.028397 -0.000054 0.002308 -0.002790 -0.001509 0Cu 2dyz -0.010606 0.008518 0.000256 -0.002931 0.018618 0.079956 0Cu 2dx2y2 -0.011357 0.011650 -0.001042 0.002270 0.001393 0.007919 0Cu 2dxy 0.033622 0.001298 -0.000318 0.000188 0.007384 0.031622 0Cu 3dz2 0.005303 0.027839 0.005038 -0.004551 -0.011854 -0.129959 0Cu 3dxz -0.004356 -0.044718 0.000123 -0.002986 0.005214 0.020174 0Cu 3dyz 0.017867 -0.019424 0.001899 0.006899 -0.030851 -0.335835 0Cu 3dx2y2 0.014541 -0.020690 0.001223 -0.001912 -0.002559 -0.039387 0Cu 3dxy -0.056301 -0.004449 0.001186 0.001012 -0.012638 -0.131450 0Cu 4pz 0.023830 0.231300 0.007831 0.004487 0.021000 0.060776 0Cu 4px -0.048889 0.070916 -0.000364 0.001939 0.011869 0.015033 0Cu 4py 0.228065 -0.006088 0.005599 -0.003354 0.003229 0.008391 0Cu 4dz2 -0.002692 0.082239 -0.008037 -0.032348 0.174609 0.133785 0Cu 4dxz -0.018105 -0.077660 -0.004191 -0.018898 -0.044233 -0.026437 0Cu 4dyz 0.013388 0.103486 -0.005093 0.035136 0.453234 0.360296 0Cu 4dx2y2 0.048100 -0.017807 -0.005731 -0.033111 0.061970 0.035350 0Cu 4dxy -0.050898 0.044173 0.003972 -0.001651 0.177513 0.136681 0Cu 1f0 0.283127 -0.381668 -0.339312 -0.343570 -0.174601 -0.095457 0Cu 1f+1 0.004822 -0.485308 0.302902 0.320415 0.165154 0.291823 0Cu 1f-1 0.289508 0.283903 0.216415 0.208334 -0.219779 -0.165753 0Cu 1f+2 0.251974 -0.074522 0.157787 0.155407 -0.151583 -0.252489 0Cu 1f-2 0.054865 0.107484 -0.196433 -0.204665 0.474878 0.409337 0Cu 1f+3 0.178853 0.050642 -0.393631 -0.391190 -0.038402 -0.003588 0Cu 1f-3 -0.474265 -0.061540 -0.154501 -0.138523 -0.277216 -0.204089 1Cu 1s 0.000012 0.000006 -0.000007 -0.000038 0.000083 -0.000132 1Cu 2s -0.000004 0.000033 -0.000012 -0.000057 0.000136 -0.000222 1Cu 3s 0.000170 0.000135 -0.000122 -0.000617 0.001375 -0.002191 1Cu 4s 0.000393 -0.000386 0.000276 0.001144 -0.002484 0.004077 1Cu 5s -0.034709 0.002039 -0.003753 -0.001580 -0.002089 -0.010119 1Cu 6s 0.029596 -0.001053 0.002779 0.006975 0.008648 0.001963 1Cu 1pz 0.000454 0.003570 0.000097 -0.000144 0.000535 -0.001640 1Cu 1px -0.001227 0.000989 -0.000059 -0.000056 0.000188 -0.000441 1Cu 1py 0.003270 -0.000027 0.000067 0.000095 0.000049 -0.000303 1Cu 2pz -0.002067 -0.016321 -0.000463 0.000641 -0.002268 0.007177 1Cu 2px 0.005473 -0.004583 0.000249 0.000256 -0.000807 0.001932 1Cu 2py -0.015037 0.000134 -0.000310 -0.000402 -0.000226 0.001314 1Cu 3pz 0.005680 0.046623 0.001459 -0.001618 0.005393 -0.016276 1Cu 3px -0.014168 0.013536 -0.000538 -0.000625 0.001998 -0.004265 1Cu 3py 0.043726 -0.000560 0.000939 0.000891 0.000568 -0.002734 1Cu 1dz2 0.000718 0.007725 0.001063 0.001913 -0.003874 0.006602 1Cu 1dxz -0.001912 -0.012059 -0.000016 0.001043 0.001163 0.000131 1Cu 1dyz 0.004487 -0.003427 -0.000005 -0.001004 -0.010265 0.021102 1Cu 1dx2y2 0.005086 -0.004844 0.000487 0.001083 -0.000684 0.002180 1Cu 1dxy -0.014066 -0.000537 0.000192 0.000213 -0.003931 0.008593 1Cu 2dz2 -0.002001 -0.018074 -0.002717 -0.004208 0.007227 -0.027582 1Cu 2dxz 0.004126 0.028352 0.000011 -0.002397 -0.002734 0.001907 1Cu 2dyz -0.010760 0.008657 -0.000354 0.002629 0.019280 -0.079509 1Cu 2dx2y2 -0.011471 0.011647 -0.001113 -0.002302 0.001068 -0.009029 1Cu 2dxy 0.033492 0.001508 -0.000550 -0.000314 0.007424 -0.031908 1Cu 3dz2 0.005086 0.027445 0.005765 0.004864 -0.012170 0.130560 1Cu 3dxz -0.004353 -0.044674 -0.000051 0.003060 0.005644 -0.020530 1Cu 3dyz 0.018487 -0.020240 0.003941 -0.005592 -0.033175 0.335034 1Cu 3dx2y2 0.015122 -0.020650 0.001543 0.002093 -0.002769 0.041267 1Cu 3dxy -0.055832 -0.004821 0.002004 -0.000482 -0.013405 0.131837 1Cu 4pz -0.024573 -0.231233 -0.007763 0.006041 -0.021487 0.059572 1Cu 4px 0.047960 -0.070264 0.000169 0.002538 -0.011041 0.014595 1Cu 4py -0.227506 0.005026 -0.005566 -0.003127 -0.003126 0.009585 1Cu 4dz2 -0.002207 0.081067 -0.008408 0.030245 0.179739 -0.132383 1Cu 4dxz -0.019175 -0.077497 -0.004664 0.019702 -0.041715 0.026704 1Cu 4dyz 0.016680 0.101425 -0.005372 -0.040771 0.459647 -0.356155 1Cu 4dx2y2 0.049756 -0.017795 -0.005635 0.032323 0.059442 -0.038665 1Cu 4dxy -0.049168 0.043292 0.003693 -0.000415 0.178053 -0.136731 1Cu 1f0 -0.281723 0.376483 0.340034 -0.342740 0.177279 -0.101504 1Cu 1f+1 -0.001830 0.487090 -0.302485 0.315135 -0.169610 0.296572 1Cu 1f-1 -0.289127 -0.286784 -0.220680 0.209312 0.221640 -0.161182 1Cu 1f+2 -0.251745 0.073603 -0.160733 0.154451 0.152310 -0.240783 1Cu 1f-2 -0.054929 -0.111052 0.203031 -0.203611 -0.480645 0.404304 1Cu 1f+3 -0.178410 -0.052542 0.395916 -0.387911 0.037872 0.000233 1Cu 1f-3 0.473449 0.062759 0.152615 -0.137707 0.279291 -0.199784 2C 1s -0.000047 -0.000109 -0.000033 -0.000028 0.001165 -0.000216 2C 2s 0.000063 -0.000165 0.000070 -0.000066 0.000028 -0.000880 2C 3s -0.012858 0.003383 -0.008404 -0.000148 0.028511 0.002989 2C 4s 0.077582 -0.006938 0.043656 0.004772 -0.082762 0.068208 2C 5s -0.023088 -0.180160 0.018790 -0.001926 0.169619 -0.261371 2C 1pz -0.002425 -0.000078 -0.000296 0.000263 0.002808 0.001930 2C 1px 0.002423 0.004146 0.000540 0.000041 0.001185 0.009330 2C 1py -0.000567 0.001301 -0.002104 0.000141 0.000714 0.004671 2C 2pz 0.058513 0.021054 0.016892 0.002005 -0.008300 0.093821 2C 2px -0.024489 -0.046303 -0.001993 0.001189 -0.011521 -0.121496 2C 2py 0.026715 -0.005547 0.024890 0.002256 0.008862 -0.000174 2C 3pz -0.005749 -0.056586 0.010108 0.000116 0.041205 -0.069666 2C 3px 0.003518 0.031167 0.005592 -0.000596 0.024210 0.024514 2C 3py -0.003893 -0.020597 -0.006566 -0.000501 -0.012755 -0.022101 2C 1dz2 0.005365 0.005631 0.000291 0.000091 -0.004526 0.014489 2C 1dxz -0.004598 -0.007858 -0.000264 0.000375 -0.002534 -0.022505 2C 1dyz 0.002376 -0.000374 0.001755 0.000050 -0.007668 0.002090 2C 1dx2y2 -0.000844 -0.001858 -0.001772 -0.000230 0.003434 -0.001561 2C 1dxy -0.004104 -0.003950 -0.000768 0.000610 -0.001065 -0.016692 2C 2dz2 0.022163 0.009422 0.000067 0.000699 0.000613 0.050707 2C 2dxz -0.010457 -0.012770 -0.001866 0.000752 0.005939 -0.060896 2C 2dyz 0.012047 0.005934 0.009702 -0.000049 -0.028219 0.015140 2C 2dx2y2 -0.008896 -0.001134 -0.005373 -0.000691 0.007961 -0.009297 2C 2dxy -0.004027 -0.010598 0.000015 0.001042 -0.004464 -0.041532 2C 1f0 0.008403 0.005224 -0.002611 0.000554 -0.013697 0.024809 2C 1f+1 -0.006989 -0.006274 -0.001976 -0.000512 -0.023624 -0.031341 2C 1f-1 0.004106 0.005390 0.002023 -0.001080 -0.022799 0.008228 2C 1f+2 -0.002690 -0.000793 -0.004230 -0.000301 0.023953 -0.005035 2C 1f-2 -0.005328 -0.012360 -0.000462 0.002099 -0.010156 -0.034594 2C 1f+3 0.001094 -0.004107 -0.000537 0.001821 0.003182 -0.008746 2C 1f-3 0.002533 0.002090 0.002715 0.000137 -0.019568 0.005549 3C 1s -0.000051 0.000175 0.000016 -0.000038 -0.001079 -0.000155 3C 2s 0.000035 0.000294 -0.000067 -0.000129 0.000136 -0.000594 3C 3s -0.011004 -0.005804 0.005435 0.001353 -0.029513 0.005511 3C 4s 0.068460 0.017826 -0.025443 0.001271 0.082248 0.017006 3C 5s -0.045875 0.180597 -0.030493 -0.019947 -0.162582 -0.105090 3C 1pz 0.000646 -0.001827 0.001914 0.000485 -0.001124 0.006294 3C 1px -0.004115 0.002321 0.000586 0.000215 -0.000830 -0.007197 3C 1py 0.000260 0.002447 0.000196 -0.000542 0.003507 -0.003549 3C 2pz 0.012454 0.010030 -0.017380 -0.000661 -0.005864 -0.052206 3C 2px 0.064231 -0.035937 -0.006981 0.000495 -0.006687 0.140237 3C 2py -0.037336 -0.007774 0.004457 -0.001864 -0.010449 -0.007994 3C 3pz 0.006611 0.028887 0.005572 -0.002036 0.012240 0.010454 3C 3px -0.042344 0.024084 -0.000429 0.000133 0.006274 -0.045577 3C 3py 0.003374 -0.040153 0.013666 0.005627 0.046271 0.022020 3C 1dz2 -0.001929 0.002027 -0.001276 0.000305 -0.000147 -0.009016 3C 1dxz 0.003343 -0.003224 -0.001286 -0.000638 0.002922 0.011596 3C 1dyz 0.001029 -0.001975 0.000948 -0.000339 -0.006162 0.008030 3C 1dx2y2 0.002415 -0.001928 0.000309 -0.000380 -0.004825 0.013799 3C 1dxy -0.010272 0.005650 0.000266 0.000309 -0.004015 -0.023810 3C 2dz2 -0.008665 0.002356 -0.005001 0.000194 0.003050 -0.029459 3C 2dxz 0.013538 -0.002336 -0.002763 -0.001500 0.012171 0.027163 3C 2dyz -0.006858 -0.004451 0.006206 0.000233 -0.024496 0.024070 3C 2dx2y2 -0.002308 -0.006889 -0.001654 -0.000923 0.005082 0.033601 3C 2dxy -0.020801 0.019077 0.001449 -0.000651 -0.011855 -0.071297 3C 1f0 -0.002517 -0.002204 -0.000125 0.001207 -0.003575 0.002730 3C 1f+1 -0.001708 0.004066 -0.002885 -0.001242 0.016131 -0.010406 3C 1f-1 0.005704 -0.001505 0.004255 -0.001209 -0.000131 0.015504 3C 1f+2 0.006284 -0.003654 0.001421 -0.001117 -0.017180 0.026699 3C 1f-2 -0.010291 0.004552 0.002457 0.002053 -0.022560 -0.021428 3C 1f+3 0.005740 -0.006818 0.000174 0.000200 0.026908 0.025530 3C 1f-3 0.007934 -0.006074 -0.001429 -0.000060 -0.021569 0.030803 4C 1s -0.000131 0.000125 -0.000013 -0.000177 -0.008854 -0.002930 4C 2s -0.000469 0.000162 -0.000098 -0.000345 -0.016380 -0.005247 4C 3s 0.016724 -0.001324 0.007017 0.002948 0.230892 0.017883 4C 4s -0.066482 -0.003733 -0.030666 -0.007353 -0.733127 0.026139 4C 5s 0.014222 -0.084082 0.028083 0.005282 -0.725637 0.091674 4C 1pz -0.004431 -0.005046 -0.002919 0.000221 0.034150 -0.007939 4C 1px 0.003994 0.008841 -0.001724 0.000102 0.009068 0.021174 4C 1py -0.001305 0.000823 0.001677 0.000035 0.023809 0.002727 4C 2pz 0.069835 0.044544 0.026933 0.002103 -0.168332 0.423563 4C 2px -0.058568 -0.092045 0.008126 0.005454 -0.061142 -0.945302 4C 2py 0.018437 -0.011487 0.006306 0.004480 -0.115765 -0.111214 4C 3pz -0.000206 -0.190396 0.034074 0.003318 -0.158101 -0.173328 4C 3px -0.010446 -0.071422 0.005716 -0.007696 -0.034879 -0.099781 4C 3py -0.005075 -0.143903 0.036127 -0.000296 -0.096285 -0.139732 4C 1dz2 -0.000217 -0.006273 0.000186 0.002166 0.046372 0.019862 4C 1dxz 0.003240 0.008361 0.000922 -0.002473 0.024491 -0.008409 4C 1dyz -0.001244 0.003599 -0.001355 -0.001484 0.064751 0.023947 4C 1dx2y2 -0.004009 0.004754 0.000452 -0.003019 -0.029379 -0.001767 4C 1dxy 0.008986 0.002468 -0.000370 0.005413 0.007284 0.000108 4C 2dz2 0.016407 0.051147 -0.012244 -0.007722 0.012533 0.227490 4C 2dxz -0.065227 -0.090030 -0.011860 0.007623 0.024919 -0.488467 4C 2dyz -0.015243 -0.013783 -0.003380 0.004025 -0.041547 -0.011709 4C 2dx2y2 0.017328 -0.016514 -0.000824 0.007316 -0.054096 0.020391 4C 2dxy -0.070045 -0.054186 -0.003021 -0.005484 -0.043890 -0.330107 4C 1f0 -0.001271 -0.002899 0.005389 0.001691 -0.008343 -0.042391 4C 1f+1 0.003208 0.006875 0.004786 -0.002447 -0.017827 0.015913 4C 1f-1 -0.005042 -0.008881 0.001304 0.000415 0.010236 0.007699 4C 1f+2 -0.010338 -0.010868 0.002483 -0.001557 0.008173 0.025848 4C 1f-2 0.015546 0.014850 0.001718 0.000646 0.003591 0.045845 4C 1f+3 -0.004354 -0.009441 0.001170 0.002512 0.006975 0.041058 4C 1f-3 -0.011003 -0.015235 -0.004895 0.000233 -0.015423 -0.008249 5C 1s -0.000115 -0.000140 -0.000034 -0.000353 0.008957 -0.001372 5C 2s -0.000464 -0.000171 -0.000040 -0.000644 0.016598 -0.002597 5C 3s 0.019279 0.002052 -0.003273 0.003106 -0.229477 0.012247 5C 4s -0.080972 0.001309 0.016509 0.001176 0.719559 0.001333 5C 5s 0.016229 0.081660 -0.021951 -0.000469 0.720836 0.034889 5C 1pz 0.001192 -0.001639 -0.002465 0.000485 -0.021231 0.007221 5C 1px -0.008758 0.007877 0.000191 -0.000641 -0.011899 -0.020776 5C 1py 0.001638 0.000018 -0.002415 -0.000569 0.034876 -0.003961 5C 2pz -0.001835 0.026147 0.003330 0.003973 0.100185 -0.280390 5C 2px 0.097363 -0.093301 -0.005520 0.003166 0.040121 0.987841 5C 2py -0.027103 -0.011173 0.015247 -0.006334 -0.173363 0.146470 5C 3pz -0.021468 0.125723 -0.034404 -0.015232 0.089711 -0.081076 5C 3px 0.020422 0.061448 -0.022205 -0.002278 0.054404 0.027003 5C 3py 0.028678 -0.208575 0.037749 0.020088 -0.166450 0.090251 5C 1dz2 0.000555 -0.003510 0.000197 0.002332 0.006409 -0.003894 5C 1dxz 0.001429 0.010181 0.000787 -0.004692 -0.027300 0.008074 5C 1dyz -0.004378 0.003373 -0.001863 -0.002533 0.054990 -0.007300 5C 1dx2y2 -0.005278 0.000517 0.000136 -0.000914 0.047350 0.007248 5C 1dxy 0.009209 -0.001645 -0.000576 -0.004902 0.040817 -0.014598 5C 2dz2 -0.014475 0.032266 -0.006723 -0.007431 -0.036199 -0.188146 5C 2dxz 0.020503 -0.056774 -0.002267 0.005855 -0.029623 0.211580 5C 2dyz 0.057021 -0.039093 0.002657 -0.000262 -0.054642 0.226819 5C 2dx2y2 0.062061 -0.042827 -0.009896 0.001332 0.039052 0.291527 5C 2dxy -0.074970 0.055217 -0.003073 0.010593 0.004092 -0.433217 5C 1f0 -0.014885 0.006535 0.001997 -0.000046 0.015833 0.004828 5C 1f+1 0.013308 -0.009093 0.004230 -0.003107 0.014506 -0.009307 5C 1f-1 -0.008506 0.006769 -0.005483 -0.000698 0.004350 -0.017050 5C 1f+2 -0.002681 0.001758 -0.001188 -0.001496 0.009339 -0.050294 5C 1f-2 0.017215 -0.013534 -0.001282 0.000434 -0.004140 0.014693 5C 1f+3 0.005687 -0.005952 -0.002334 0.002201 0.009463 -0.039776 5C 1f-3 -0.008880 0.006238 0.004462 0.002683 -0.015222 -0.035096 6C 1s -0.000129 -0.000078 -0.000033 0.000335 0.008969 0.001484 6C 2s -0.000480 -0.000069 -0.000038 0.000608 0.016625 0.002763 6C 3s 0.017381 0.002404 -0.003513 -0.002197 -0.229856 -0.014103 6C 4s -0.071220 -0.003034 0.017654 -0.005198 0.720663 0.004275 6C 5s 0.016680 0.082942 -0.021701 -0.007236 0.721107 -0.022974 6C 1pz -0.001222 0.001759 0.002430 0.000454 0.021034 0.007868 6C 1px 0.008885 -0.007858 -0.000081 -0.000595 0.012499 -0.020479 6C 1py -0.001575 -0.000275 0.002410 -0.000474 -0.034749 -0.005116 6C 2pz 0.001681 -0.026441 -0.004310 0.004896 -0.095516 -0.287092 6C 2px -0.097844 0.093309 0.008172 0.003258 -0.053005 0.984783 6C 2py 0.027155 0.012233 -0.014393 -0.007866 0.170115 0.161506 6C 3pz 0.022569 -0.125596 0.034370 -0.003779 -0.089432 -0.077107 6C 3px -0.022585 -0.060755 0.022157 0.005065 -0.055249 0.029404 6C 3py -0.030065 0.207919 -0.037582 0.001803 0.166611 0.086614 6C 1dz2 0.000351 -0.003282 0.000226 -0.002389 0.006455 0.004088 6C 1dxz 0.001404 0.010107 0.000732 0.004676 -0.027380 -0.008452 6C 1dyz -0.004569 0.003806 -0.001890 0.002202 0.055074 0.007801 6C 1dx2y2 -0.005304 0.000686 0.000106 0.000872 0.047355 -0.006260 6C 1dxy 0.009063 -0.001449 -0.000567 0.004787 0.040805 0.015162 6C 2dz2 -0.014927 0.032485 -0.006373 0.007925 -0.038785 0.186162 6C 2dxz 0.019566 -0.056582 -0.003058 -0.004768 -0.025962 -0.215357 6C 2dyz 0.055291 -0.038087 0.001865 0.000908 -0.051992 -0.224458 6C 2dx2y2 0.062407 -0.043279 -0.010651 -0.002541 0.042706 -0.289480 6C 2dxy -0.074037 0.055267 -0.001410 -0.011340 -0.001744 0.436256 6C 1f0 0.014855 -0.006758 -0.002049 0.000021 -0.016112 0.005333 6C 1f+1 -0.012985 0.008833 -0.004035 -0.003317 -0.014447 -0.009441 6C 1f-1 0.008213 -0.006710 0.005245 -0.000598 -0.004246 -0.017062 6C 1f+2 0.002652 -0.001850 0.000903 -0.001307 -0.008944 -0.049542 6C 1f-2 -0.017119 0.013637 0.001573 0.000657 0.003893 0.015250 6C 1f+3 -0.005441 0.005691 0.002201 0.001907 -0.009107 -0.040444 6C 1f-3 0.008196 -0.005774 -0.004829 0.002913 0.015609 -0.035075 7C 1s -0.000107 0.000120 -0.000012 0.000199 -0.008870 0.002836 7C 2s -0.000423 0.000163 -0.000095 0.000387 -0.016410 0.005054 7C 3s 0.014503 -0.003027 0.006815 -0.003861 0.231215 -0.014879 7C 4s -0.057540 0.003642 -0.029901 0.011151 -0.734394 -0.034053 7C 5s 0.015728 -0.083548 0.027908 0.002962 -0.725372 -0.097793 7C 1pz 0.004560 0.004785 0.002923 0.000246 -0.034021 -0.007394 7C 1px -0.004100 -0.008590 0.001607 0.000222 -0.009466 0.021298 7C 1py 0.001300 -0.000923 -0.001720 0.000072 -0.023886 0.003216 7C 2pz -0.070201 -0.042075 -0.025736 0.001132 0.165082 0.412612 7C 2px 0.058829 0.090878 -0.010619 0.004457 0.068781 -0.945120 7C 2py -0.018621 0.012685 -0.006573 0.003585 0.116970 -0.120419 7C 3pz 0.000580 0.189823 -0.034672 -0.015022 0.156078 -0.175783 7C 3px 0.011102 0.068674 -0.005999 -0.011367 0.043887 -0.098589 7C 3py 0.004959 0.143417 -0.036549 -0.012427 0.099027 -0.141872 7C 1dz2 -0.000417 -0.006326 0.000142 -0.002303 0.046597 -0.019047 7C 1dxz 0.003241 0.008340 0.000963 0.002396 0.024363 0.008640 7C 1dyz -0.001241 0.003738 -0.001390 0.001173 0.064829 -0.023142 7C 1dx2y2 -0.003962 0.004770 0.000459 0.002962 -0.029433 0.001713 7C 1dxy 0.009081 0.002566 -0.000287 -0.005566 0.007260 -0.000038 7C 2dz2 0.016989 0.052644 -0.012847 0.006869 0.011948 -0.232559 7C 2dxz -0.066015 -0.090447 -0.010632 -0.007865 0.025202 0.483989 7C 2dyz -0.014405 -0.012496 -0.003204 -0.003833 -0.041380 0.008158 7C 2dx2y2 0.018453 -0.016061 -0.000743 -0.006039 -0.053566 -0.018604 7C 2dxy -0.069527 -0.054020 -0.001982 0.006480 -0.044318 0.328522 7C 1f0 0.001399 0.003281 -0.005593 0.001750 0.008260 -0.042353 7C 1f+1 -0.003059 -0.006869 -0.004535 -0.002241 0.018030 0.016062 7C 1f-1 0.005225 0.009313 -0.001429 0.000554 -0.010620 0.006423 7C 1f+2 0.010271 0.010768 -0.002512 -0.001862 -0.008581 0.025961 7C 1f-2 -0.015382 -0.015177 -0.001306 0.000823 -0.003303 0.045421 7C 1f+3 0.004238 0.009360 -0.001068 0.002450 -0.007360 0.040592 7C 1f-3 0.011352 0.015809 0.004795 0.000339 0.014968 -0.007576 8C 1s -0.000058 0.000176 0.000016 0.000022 -0.001076 0.000109 8C 2s 0.000012 0.000315 -0.000067 0.000092 0.000140 0.000565 8C 3s -0.010226 -0.006613 0.005441 -0.000641 -0.029340 -0.007853 8C 4s 0.065474 0.020876 -0.025417 -0.004011 0.081123 -0.002723 8C 5s -0.045531 0.177821 -0.030419 0.004150 -0.162416 0.091314 8C 1pz -0.000696 0.001891 -0.001897 0.000343 0.001040 0.006278 8C 1px 0.003989 -0.002245 -0.000621 0.000142 0.001027 -0.007210 8C 1py -0.000114 -0.002591 -0.000205 -0.000343 -0.003466 -0.003713 8C 2pz -0.011657 -0.011067 0.017206 0.000378 0.007291 -0.055942 8C 2px -0.063010 0.035072 0.007435 0.000915 0.004082 0.137877 8C 2py 0.035327 0.009392 -0.004406 -0.002737 0.009460 0.001088 8C 3pz -0.006551 -0.028320 -0.005487 0.000015 -0.012996 0.010499 8C 3px 0.042722 -0.023726 0.000152 0.001532 -0.004689 -0.045625 8C 3py -0.003381 0.040099 -0.013718 0.001772 -0.046143 0.019161 8C 1dz2 -0.001876 0.002016 -0.001217 -0.000342 -0.000216 0.008836 8C 1dxz 0.003229 -0.003158 -0.001363 0.000642 0.003041 -0.011504 8C 1dyz 0.001074 -0.002040 0.000874 0.000356 -0.006024 -0.008646 8C 1dx2y2 0.002488 -0.002044 0.000222 0.000359 -0.004652 -0.014285 8C 1dxy -0.010126 0.005581 0.000455 -0.000346 -0.004254 0.023441 8C 2dz2 -0.008241 0.002108 -0.004773 -0.000294 0.003187 0.028790 8C 2dxz 0.013041 -0.002050 -0.003007 0.001327 0.012193 -0.026262 8C 2dyz -0.006374 -0.004908 0.006101 -0.000216 -0.024146 -0.026844 8C 2dx2y2 -0.002201 -0.007434 -0.001906 0.001343 0.005532 -0.035903 8C 2dxy -0.019959 0.018573 0.001702 0.000718 -0.012411 0.069454 8C 1f0 0.002459 0.002288 0.000165 0.001177 0.003395 0.003036 8C 1f+1 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0.018002 0.003850 -0.002624 0.006669 0.027993 0.014943 34O 1dxy 0.002648 -0.006129 0.003323 -0.002201 0.017106 0.016432 34O 2dz2 -0.010375 -0.009390 0.002118 -0.004255 0.009459 -0.050291 34O 2dxz -0.000872 -0.008315 -0.002373 0.001227 -0.003244 0.009794 34O 2dyz -0.005976 0.013515 -0.000417 0.000902 -0.006403 0.003481 34O 2dx2y2 -0.008991 -0.000653 0.000451 -0.000221 -0.018757 0.069688 34O 2dxy -0.006647 0.002149 -0.002210 0.001570 0.012817 -0.051066 34O 1f0 -0.006661 0.004243 0.002424 -0.001235 0.048921 0.014271 34O 1f+1 -0.022863 0.006005 -0.003273 -0.007432 -0.034006 0.027633 34O 1f-1 0.001029 -0.003269 -0.002104 0.004636 -0.011491 0.000676 34O 1f+2 -0.028685 0.024047 0.000673 -0.000782 -0.052611 0.079444 34O 1f-2 -0.040690 0.031990 0.002861 -0.001953 -0.000418 0.113134 34O 1f+3 0.012532 0.002744 0.004186 -0.000195 -0.077161 -0.025134 34O 1f-3 -0.007351 0.004030 0.000940 -0.008692 -0.045962 0.019925 35O 1s 0.000713 0.000982 0.000084 0.000070 -0.000188 -0.002191 35O 2s 0.001818 0.002508 0.000232 0.000263 -0.000200 -0.007801 35O 3s -0.012872 -0.017911 -0.001912 -0.003227 -0.001272 0.102301 35O 4s 0.013657 0.021228 0.003809 0.009873 0.000454 -0.318194 35O 5s 0.144502 0.240404 -0.024521 -0.007187 0.328880 -0.773574 35O 1pz 0.011461 0.011660 0.000352 -0.000293 -0.011663 -0.015604 35O 1px -0.006027 -0.008582 -0.000280 -0.001712 0.010163 0.032019 35O 1py 0.000718 0.007580 0.000373 0.000206 -0.002951 0.004210 35O 2pz -0.026616 -0.021429 -0.001957 0.001878 0.035953 0.002302 35O 2px 0.025034 0.036471 -0.000949 0.007290 -0.002104 -0.263674 35O 2py 0.006876 -0.010970 -0.000236 -0.001570 0.021484 -0.107937 35O 3pz -0.038959 -0.085686 0.002065 -0.015374 0.003416 0.243791 35O 3px 0.038567 0.084968 -0.009221 -0.019759 0.328061 -0.357081 35O 3py -0.033991 -0.000069 -0.001095 0.018351 0.133138 0.024702 35O 1dz2 -0.005162 0.026648 -0.006016 0.009071 0.025138 -0.023481 35O 1dxz -0.007216 -0.000923 0.000863 -0.000435 0.010052 0.002581 35O 1dyz 0.028512 0.017641 0.005658 -0.008406 0.033160 -0.052539 35O 1dx2y2 -0.008002 0.005922 -0.000118 0.002914 -0.017102 0.004296 35O 1dxy -0.001018 0.007793 -0.005212 0.006462 0.001523 -0.012141 35O 2dz2 0.005291 -0.012149 0.002014 -0.003086 -0.015797 0.038103 35O 2dxz 0.002194 -0.007105 -0.001103 0.000581 0.012148 -0.029567 35O 2dyz -0.012287 -0.005899 -0.002356 0.002711 -0.000062 -0.006631 35O 2dx2y2 0.009076 -0.003813 -0.001046 0.000413 0.010000 -0.031145 35O 2dxy -0.002345 -0.003885 0.002011 -0.002177 0.020273 -0.055198 35O 1f0 -0.007816 -0.005231 0.002132 -0.005428 -0.045280 0.049803 35O 1f+1 0.001951 -0.012627 -0.004166 -0.004894 0.051829 0.008661 35O 1f-1 -0.015939 -0.028174 -0.002359 -0.000789 0.018480 0.070173 35O 1f+2 0.029708 0.034050 -0.000491 -0.004116 0.039597 -0.143338 35O 1f-2 -0.021416 -0.021817 0.002171 0.001090 0.042517 0.051540 35O 1f+3 0.006872 0.010736 0.002795 -0.005232 0.068598 -0.068637 35O 1f-3 0.007198 0.021621 0.002515 0.004526 0.040345 -0.050004 642 643 644 645 646 647 5.70980 5.71121 5.71471 5.72070 5.72152 5.75025 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000442 0.000074 -0.002353 -0.000146 0.000165 -0.001937 0Cu 2s 0.000434 0.000100 -0.002233 -0.000139 0.000105 -0.005677 0Cu 3s 0.006821 0.001184 -0.036182 -0.002244 0.002456 -0.036076 0Cu 4s -0.009918 -0.001986 0.052999 0.003497 -0.003044 0.095191 0Cu 5s 0.000265 0.005081 0.038052 -0.017950 -0.018688 -0.523144 0Cu 6s -0.035932 0.004107 0.071803 0.022195 0.001730 -0.017669 0Cu 1pz -0.000642 0.004478 0.001047 -0.000865 0.002281 -0.003282 0Cu 1px 0.000879 0.001662 -0.002623 0.000063 0.001085 0.009774 0Cu 1py -0.004982 -0.000478 -0.001059 -0.002350 -0.000635 0.001916 0Cu 2pz 0.002800 -0.019812 -0.005157 0.005659 -0.013485 0.013806 0Cu 2px -0.003874 -0.007346 0.011729 -0.000406 -0.006273 -0.041214 0Cu 2py 0.022063 0.002095 0.004712 0.014040 0.004567 -0.008182 0Cu 3pz -0.006390 0.045361 0.014336 -0.026712 0.056941 -0.032074 0Cu 3px 0.009014 0.016924 -0.023785 0.002031 0.024947 0.096748 0Cu 3py -0.050753 -0.004876 -0.011130 -0.059673 -0.023517 0.019723 0Cu 1dz2 -0.000143 -0.006384 0.005292 0.002047 -0.003308 -0.026008 0Cu 1dxz -0.004803 0.007492 0.009752 -0.002100 0.004118 -0.034993 0Cu 1dyz 0.003810 -0.004394 0.001609 0.002052 0.001709 -0.006962 0Cu 1dx2y2 0.007253 0.003306 -0.013439 0.000555 0.004864 0.051808 0Cu 1dxy -0.005665 -0.002595 -0.005017 -0.006336 -0.001546 0.022209 0Cu 2dz2 -0.000370 0.017087 -0.011094 -0.005831 0.009409 0.069444 0Cu 2dxz 0.012256 -0.016760 -0.022125 0.006573 -0.012313 0.093584 0Cu 2dyz -0.011889 0.018157 -0.003088 -0.005913 -0.004771 0.018211 0Cu 2dx2y2 -0.018167 -0.006405 0.029891 -0.002035 -0.012891 -0.138528 0Cu 2dxy 0.009668 0.009141 0.010964 0.017695 0.004980 -0.059323 0Cu 3dz2 0.005336 -0.038408 0.011798 0.016992 -0.027225 -0.152803 0Cu 3dxz -0.023480 0.012652 0.035043 -0.024102 0.038859 -0.204755 0Cu 3dyz 0.035655 -0.088814 0.001549 0.016782 0.016957 -0.038693 0Cu 3dx2y2 0.031863 -0.004114 -0.043132 0.009488 0.032829 0.303781 0Cu 3dxy 0.018853 -0.036621 -0.015305 -0.049943 -0.016997 0.130576 0Cu 4pz 0.026189 -0.191831 -0.044260 0.220514 -0.430476 0.091098 0Cu 4px -0.029628 -0.072247 -0.022193 -0.010480 -0.171577 -0.282014 0Cu 4py 0.206241 0.024827 0.028750 0.451986 0.205962 -0.069768 0Cu 4dz2 -0.017531 0.091732 0.025024 0.003380 -0.035854 -0.084443 0Cu 4dxz -0.018188 -0.016240 0.050982 -0.029676 0.020433 -0.128601 0Cu 4dyz -0.027720 0.281575 -0.002816 -0.000926 -0.010501 -0.011481 0Cu 4dx2y2 0.004186 0.031328 -0.027566 0.031622 0.030994 0.229807 0Cu 4dxy -0.040186 0.097765 0.020625 -0.037337 -0.026184 0.111913 0Cu 1f0 0.060229 -0.189271 -0.258241 0.160639 0.098314 -0.261265 0Cu 1f+1 0.034870 -0.352164 0.189259 0.159961 -0.263361 0.209822 0Cu 1f-1 0.171468 -0.170679 0.021401 0.388983 -0.128551 0.027195 0Cu 1f+2 -0.088189 0.294578 0.401537 -0.155044 0.378126 0.336033 0Cu 1f-2 0.249201 0.272123 0.150747 0.297697 0.216364 0.123199 0Cu 1f+3 -0.269033 -0.208266 0.374174 -0.125947 -0.352117 0.402014 0Cu 1f-3 0.473505 -0.098778 0.232382 0.295864 0.091904 0.235897 1Cu 1s -0.000462 -0.000028 -0.002332 -0.000160 0.000158 0.001924 1Cu 2s -0.000460 -0.000051 -0.002200 -0.000160 0.000089 0.005659 1Cu 3s -0.007146 -0.000479 -0.035839 -0.002476 0.002328 0.035862 1Cu 4s 0.010466 0.000889 0.052366 0.003900 -0.002772 -0.094831 1Cu 5s -0.001599 -0.004241 0.039232 -0.019041 -0.019514 0.522760 1Cu 6s 0.036662 -0.005660 0.072533 0.021623 0.001784 0.017275 1Cu 1pz -0.000652 0.004495 -0.000979 0.000914 -0.002253 -0.003283 1Cu 1px 0.000901 0.001636 0.002637 -0.000025 -0.001066 0.009785 1Cu 1py -0.004986 -0.000533 0.001076 0.002295 0.000692 0.001915 1Cu 2pz 0.002889 -0.019890 0.004862 -0.005894 0.013359 0.013808 1Cu 2px -0.003960 -0.007237 -0.011793 0.000233 0.006189 -0.041268 1Cu 2py 0.022086 0.002391 -0.004792 -0.013794 -0.004806 -0.008170 1Cu 3pz -0.006868 0.045526 -0.013672 0.027315 -0.056621 -0.032072 1Cu 3px 0.009118 0.016803 0.023928 -0.001597 -0.024737 0.096911 1Cu 3py -0.050871 -0.005945 0.011321 0.059069 0.024046 0.019647 1Cu 1dz2 0.000161 0.006271 0.005579 0.002120 -0.003261 0.026028 1Cu 1dxz 0.004909 -0.007667 0.009603 -0.002077 0.004026 0.034980 1Cu 1dyz -0.003828 0.004279 0.002309 0.002066 0.001759 0.007028 1Cu 1dx2y2 -0.007332 -0.003068 -0.013364 0.000413 0.004861 -0.051779 1Cu 1dxy 0.005656 0.002709 -0.004782 -0.006266 -0.001558 -0.022180 1Cu 2dz2 0.000368 -0.016860 -0.012163 -0.005974 0.009268 -0.069548 1Cu 2dxz -0.012525 0.017130 -0.021748 0.006455 -0.012055 -0.093531 1Cu 2dyz 0.011918 -0.017880 -0.005701 -0.005991 -0.005026 -0.018536 1Cu 2dx2y2 0.018322 0.005889 0.029624 -0.001729 -0.012940 0.138416 1Cu 2dxy -0.009664 -0.009419 0.010038 0.017502 0.004961 0.059180 1Cu 3dz2 -0.005535 0.038168 0.016032 0.016950 -0.026835 0.153424 1Cu 3dxz 0.024007 -0.013049 0.034410 -0.023347 0.038321 0.204475 1Cu 3dyz -0.035658 0.088190 0.012171 0.017327 0.018170 0.040354 1Cu 3dx2y2 -0.031986 0.004816 -0.042012 0.009301 0.033215 -0.303387 1Cu 3dxy -0.018779 0.037284 -0.011290 -0.049576 -0.016603 -0.129785 1Cu 4pz 0.029216 -0.191727 0.041212 -0.222880 0.428511 0.091151 1Cu 4px -0.029172 -0.073894 0.021399 0.008654 0.170697 -0.282503 1Cu 4py 0.206913 0.031318 -0.029502 -0.448922 -0.208021 -0.068811 1Cu 4dz2 0.018022 -0.091241 0.022690 0.002506 -0.036381 0.083180 1Cu 4dxz 0.017926 0.015608 0.053539 -0.029624 0.019249 0.129292 1Cu 4dyz 0.030403 -0.279826 -0.010005 -0.004330 -0.011688 0.005695 1Cu 4dx2y2 -0.003124 -0.031046 -0.029840 0.030924 0.031834 -0.231243 1Cu 4dxy 0.041340 -0.097726 0.016704 -0.037958 -0.026957 -0.114133 1Cu 1f0 0.063466 -0.191155 0.253596 -0.164103 -0.099284 -0.260546 1Cu 1f+1 0.036759 -0.347056 -0.190186 -0.166205 0.261717 0.208833 1Cu 1f-1 0.173860 -0.164724 -0.027749 -0.389499 0.127610 0.028231 1Cu 1f+2 -0.094386 0.300599 -0.400755 0.159315 -0.375043 0.336494 1Cu 1f-2 0.248649 0.279076 -0.141586 -0.292489 -0.216088 0.122407 1Cu 1f+3 -0.270360 -0.207510 -0.375818 0.121641 0.353573 0.401428 1Cu 1f-3 0.473553 -0.088705 -0.240898 -0.293663 -0.095889 0.236624 2C 1s -0.000580 0.000601 0.001722 0.000232 -0.000195 0.000119 2C 2s -0.002707 0.002415 0.001094 0.000346 -0.000136 0.000275 2C 3s 0.050045 -0.028531 0.097101 0.000680 -0.006047 -0.005494 2C 4s -0.076004 -0.050307 -0.587129 -0.016461 0.040388 0.025217 2C 5s -0.333667 0.696078 0.064265 0.007711 0.032766 0.002617 2C 1pz 0.009570 -0.016057 0.009182 -0.005245 0.002053 -0.004113 2C 1px -0.000474 -0.001457 0.000220 0.014743 -0.008592 0.010877 2C 1py 0.014582 -0.007582 0.005813 0.002553 -0.002180 0.001058 2C 2pz 0.028309 -0.027330 -0.346595 0.051827 -0.009165 0.051382 2C 2px 0.039592 -0.051672 -0.050800 -0.179927 0.102490 -0.135728 2C 2py -0.084154 -0.036376 -0.220280 -0.038244 0.034237 -0.012527 2C 3pz -0.115006 0.152822 -0.004558 -0.015911 0.013345 0.005730 2C 3px -0.043625 0.064215 -0.001110 0.056391 -0.026813 0.003903 2C 3py -0.016971 0.095291 -0.028219 0.010448 0.003107 0.000859 2C 1dz2 -0.005330 0.004615 -0.016355 0.015693 -0.007268 0.008712 2C 1dxz -0.002459 -0.006271 -0.004937 -0.025987 0.014158 -0.014416 2C 1dyz -0.000156 -0.000178 -0.022899 -0.001130 0.001518 -0.000101 2C 1dx2y2 0.002314 0.000097 0.006907 -0.002532 0.000346 -0.000745 2C 1dxy 0.003384 -0.003657 -0.003622 -0.017538 0.010805 -0.010737 2C 2dz2 0.004878 0.007496 -0.084578 0.051167 -0.026961 0.048569 2C 2dxz -0.001977 -0.012808 -0.030798 -0.087319 0.055076 -0.071188 2C 2dyz -0.006966 -0.019905 -0.119629 -0.001894 0.009651 -0.000382 2C 2dx2y2 0.029373 0.002137 0.045092 -0.006766 0.002800 -0.012935 2C 2dxy 0.016074 -0.011187 -0.015791 -0.061825 0.032800 -0.049875 2C 1f0 -0.005975 0.014499 -0.014803 0.036889 -0.021683 0.025991 2C 1f+1 -0.004244 0.005891 -0.014513 -0.038010 0.025570 -0.026916 2C 1f-1 -0.016099 0.011191 -0.034810 0.014354 -0.003181 0.009886 2C 1f+2 0.011604 -0.007216 0.022652 -0.009485 0.005298 -0.008283 2C 1f-2 -0.006290 -0.003857 -0.011849 -0.050737 0.024934 -0.031144 2C 1f+3 0.002648 -0.002427 0.000716 -0.015701 0.004361 -0.011068 2C 1f-3 -0.008940 0.005426 -0.013088 0.009658 -0.005413 0.005580 3C 1s 0.000682 0.000573 0.001730 0.000089 -0.000081 -0.000006 3C 2s 0.002631 0.002726 0.001111 0.000072 0.000011 -0.000131 3C 3s -0.025465 -0.052556 0.097336 0.004843 -0.010895 0.008097 3C 4s -0.086813 0.084828 -0.589393 -0.026692 0.060811 -0.037782 3C 5s 0.702147 0.367461 0.046210 -0.043886 -0.062910 -0.003530 3C 1pz -0.007537 -0.012939 0.006172 0.003486 0.004300 -0.003276 3C 1px -0.003709 -0.008411 0.002095 -0.008467 -0.015037 0.011661 3C 1py 0.016300 0.008955 -0.009245 -0.002608 -0.002482 0.001194 3C 2pz -0.034923 0.070440 -0.201409 -0.037129 -0.032435 0.034907 3C 2px -0.046236 0.067428 -0.108977 0.099379 0.195481 -0.144264 3C 2py 0.063286 0.038922 0.342590 0.028639 -0.009012 -0.007223 3C 3pz 0.080768 0.024595 -0.029328 -0.001360 0.013660 -0.002180 3C 3px 0.049395 -0.003244 -0.021178 -0.033492 -0.060933 -0.002169 3C 3py -0.161333 -0.135171 0.002804 0.004923 -0.002279 0.005423 3C 1dz2 0.001039 -0.002684 0.004546 -0.004707 -0.008908 0.005334 3C 1dxz -0.002998 0.005511 -0.005910 0.007230 0.012468 -0.007049 3C 1dyz -0.000310 0.002862 0.020805 0.006520 0.008823 -0.005472 3C 1dx2y2 -0.001124 -0.002251 0.015858 0.007911 0.012516 -0.007845 3C 1dxy 0.004324 -0.008076 0.010444 -0.013708 -0.028574 0.014973 3C 2dz2 0.003314 0.019664 0.015076 -0.014532 -0.030922 0.024099 3C 2dxz -0.013827 0.026717 -0.042570 0.018279 0.046670 -0.033560 3C 2dyz 0.018689 0.003636 0.107315 0.026165 0.024249 -0.030395 3C 2dx2y2 0.001936 -0.000819 0.083435 0.031850 0.042478 -0.039581 3C 2dxy 0.023872 -0.018843 0.061195 -0.052993 -0.095097 0.080739 3C 1f0 -0.002329 -0.005466 0.014706 0.004937 -0.000137 -0.000706 3C 1f+1 0.005271 0.006342 -0.010415 -0.008891 -0.008788 0.006152 3C 1f-1 0.000930 0.001834 0.001510 0.009146 0.021743 -0.013950 3C 1f+2 -0.009927 -0.009215 0.028170 0.018746 0.033719 -0.022523 3C 1f-2 -0.002194 -0.015726 0.019701 -0.014504 -0.035495 0.020300 3C 1f+3 0.005737 0.017826 -0.023350 0.022294 0.038213 -0.028520 3C 1f-3 -0.016808 0.000585 0.021003 0.024820 0.041492 -0.029766 4C 1s -0.006394 0.006564 -0.002557 0.000084 0.000538 -0.000084 4C 2s -0.011112 0.011338 -0.003033 0.000134 0.000982 -0.000102 4C 3s 0.000552 0.006715 -0.003968 0.009774 -0.020391 -0.003735 4C 4s 0.241648 -0.267817 0.060562 -0.056033 0.080852 0.029298 4C 5s 0.102483 -0.269869 -0.195131 0.002601 0.061826 0.009515 4C 1pz 0.005317 -0.001730 0.033848 0.004039 -0.006204 -0.006665 4C 1px -0.002463 0.011378 0.006964 -0.007411 0.004592 0.018075 4C 1py 0.003038 0.006392 0.021293 -0.000444 -0.001866 0.003156 4C 2pz 0.103806 -0.133480 -0.464877 0.104366 -0.023187 0.186003 4C 2px 0.114708 -0.367037 -0.043325 -0.421307 0.236071 -0.509337 4C 2py 0.120510 -0.232484 -0.277021 -0.103744 0.076078 -0.089649 4C 3pz -0.365448 0.574818 -0.079346 0.012997 0.053042 -0.014365 4C 3px -0.038409 0.016931 -0.001153 0.020758 -0.004117 0.142394 4C 3py -0.276710 0.328110 -0.036051 0.014748 0.029167 0.047672 4C 1dz2 0.017300 -0.035933 0.015800 0.002260 -0.002413 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-0.000217 -0.005835 5C 1dxz -0.006448 -0.015144 0.010190 0.002334 0.000729 0.006878 5C 1dyz 0.057017 0.061116 -0.018387 0.000089 0.004395 0.004181 5C 1dx2y2 0.025864 0.012928 -0.020055 0.001450 0.004839 0.005403 5C 1dxy 0.027838 0.022978 -0.014703 0.000308 -0.001989 -0.011202 5C 2dz2 0.043857 0.054747 -0.000060 -0.071934 -0.125247 0.118100 5C 2dxz 0.043217 0.157358 0.120124 0.114174 0.193299 -0.172747 5C 2dyz -0.004454 0.061652 -0.083651 0.099934 0.196480 -0.164909 5C 2dx2y2 -0.196479 0.033186 -0.144757 0.123799 0.239998 -0.202412 5C 2dxy -0.006751 -0.160924 -0.147350 -0.214184 -0.360995 0.319795 5C 1f0 0.053341 0.044729 0.021522 0.002426 -0.013605 -0.019732 5C 1f+1 0.036657 0.024525 0.001646 0.005256 0.023984 0.009524 5C 1f-1 0.017437 -0.005414 -0.001507 -0.017874 -0.023102 0.015475 5C 1f+2 0.031881 0.016600 0.022057 -0.016573 -0.028268 0.043153 5C 1f-2 -0.012617 -0.015905 0.023758 0.026756 0.033604 -0.006254 5C 1f+3 0.024661 0.010746 -0.021529 -0.000653 -0.015304 0.039477 5C 1f-3 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-0.000160 0.005842 6C 1dxz 0.006581 0.015045 0.010180 0.002686 0.000951 -0.007020 6C 1dyz -0.056848 -0.060699 -0.019060 -0.001332 0.004127 -0.004249 6C 1dx2y2 -0.025817 -0.012478 -0.020346 0.001221 0.004921 -0.005081 6C 1dxy -0.027907 -0.022611 -0.014611 -0.000288 -0.002199 0.011448 6C 2dz2 -0.044439 -0.053885 0.003083 -0.073354 -0.124670 -0.116814 6C 2dxz -0.040761 -0.161134 0.112598 0.112404 0.192358 0.173744 6C 2dyz 0.004452 -0.061648 -0.089421 0.098356 0.195591 0.163165 6C 2dx2y2 0.196171 -0.033930 -0.151718 0.124827 0.239855 0.200363 6C 2dxy 0.004373 0.167157 -0.135538 -0.213110 -0.359273 -0.319968 6C 1f0 0.053174 0.045053 -0.020946 -0.001527 0.013704 -0.019867 6C 1f+1 0.036300 0.024547 -0.001499 -0.004398 -0.023649 0.009518 6C 1f-1 0.017422 -0.005880 0.000820 0.017752 0.022694 0.015466 6C 1f+2 0.031782 0.016662 -0.023197 0.016952 0.028322 0.042614 6C 1f-2 -0.012531 -0.014677 -0.023594 -0.027279 -0.033341 -0.006378 6C 1f+3 0.024972 0.010345 0.020846 0.001358 0.015200 0.039383 6C 1f-3 -0.032817 -0.050667 -0.006284 0.017602 0.042488 0.041385 7C 1s 0.006378 -0.006563 -0.002661 0.000053 0.000478 0.000116 7C 2s 0.011096 -0.011360 -0.003202 0.000082 0.000882 0.000166 7C 3s -0.001026 -0.005946 -0.005151 0.009352 -0.021123 0.002027 7C 4s -0.239110 0.265483 0.070217 -0.055805 0.086991 -0.021567 7C 5s -0.105182 0.272171 -0.190820 0.007275 0.061061 -0.006890 7C 1pz 0.004977 -0.001074 -0.033923 -0.003936 0.006113 -0.006270 7C 1px -0.002348 0.011124 -0.006684 0.007519 -0.004552 0.018085 7C 1py 0.002893 0.006732 -0.021228 0.000609 0.001731 0.003412 7C 2pz 0.109900 -0.141571 0.469544 -0.106907 0.024415 0.183170 7C 2px 0.109586 -0.368877 0.017075 0.417042 -0.237545 -0.508230 7C 2py 0.121975 -0.238574 0.269145 0.101727 -0.076538 -0.092761 7C 3pz -0.362239 0.577187 0.086321 -0.002721 -0.047023 -0.027718 7C 3px -0.037815 0.016343 0.005832 -0.020535 0.004601 0.140399 7C 3py -0.274162 0.328584 0.042538 -0.010283 -0.024669 0.039843 7C 1dz2 -0.017271 0.036020 0.016156 0.002618 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-0.005273 8C 1dxz 0.002960 -0.005462 -0.006372 0.007080 0.012367 0.006961 8C 1dyz 0.000448 -0.003452 0.020563 0.006617 0.008734 0.005623 8C 1dx2y2 0.001248 0.001806 0.015534 0.008174 0.012612 0.007979 8C 1dxy -0.004304 0.008266 0.011221 -0.013520 -0.028430 -0.014813 8C 2dz2 -0.003338 -0.020128 0.015444 -0.014568 -0.030680 -0.023721 8C 2dxz 0.013627 -0.026015 -0.043807 0.017644 0.046216 0.032980 8C 2dyz -0.017817 -0.006056 0.106835 0.026595 0.024149 0.031178 8C 2dx2y2 -0.000780 -0.001205 0.082328 0.032803 0.042815 0.041001 8C 2dxy -0.023792 0.019013 0.063349 -0.052367 -0.094369 -0.079772 8C 1f0 -0.002386 -0.005111 -0.014560 -0.005061 0.000189 -0.000840 8C 1f+1 0.005222 0.005958 0.010170 0.009000 0.008645 0.006176 8C 1f-1 0.000903 0.002174 -0.001075 -0.009054 -0.021536 -0.013795 8C 1f+2 -0.010163 -0.008270 -0.027582 -0.019079 -0.033539 -0.022689 8C 1f-2 -0.002220 -0.015814 -0.020700 0.014107 0.035239 0.020140 8C 1f+3 0.005790 0.017771 0.024400 -0.021806 -0.037899 -0.028196 8C 1f-3 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-0.007596 -0.008748 9C 1dxz 0.002779 0.006590 -0.004326 -0.025725 0.013993 0.014359 9C 1dyz 0.000189 0.000496 -0.022993 -0.000994 0.001347 0.000110 9C 1dx2y2 -0.001914 -0.000137 0.006982 -0.002652 0.000429 0.000757 9C 1dxy -0.003541 0.003794 -0.003047 -0.017622 0.010896 0.010811 9C 2dz2 -0.006476 -0.007013 -0.086734 0.052305 -0.028328 -0.048585 9C 2dxz 0.002581 0.014204 -0.028124 -0.086394 0.053965 0.070900 9C 2dyz 0.006840 0.021875 -0.119849 -0.001021 0.009182 0.000401 9C 2dx2y2 -0.027303 -0.002992 0.045145 -0.007451 0.003399 0.012875 9C 2dxy -0.017314 0.013125 -0.013176 -0.062153 0.032986 0.050114 9C 1f0 -0.005611 0.014678 0.016021 -0.037000 0.022030 0.026197 9C 1f+1 -0.004474 0.005431 0.013781 0.037625 -0.025219 -0.026535 9C 1f-1 -0.015273 0.010722 0.035231 -0.014143 0.003373 0.009834 9C 1f+2 0.011728 -0.007118 -0.023420 0.009401 -0.005415 -0.008519 9C 1f-2 -0.006836 -0.004499 0.010836 0.051220 -0.025154 -0.031259 9C 1f+3 0.002401 -0.002512 -0.001190 0.015320 -0.004193 -0.011149 9C 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0.039660 0.128767 0.222190 -0.165922 30O 2py 0.072970 0.099476 0.041326 0.047206 0.060520 -0.079935 30O 3pz -0.087102 -0.078533 -0.073324 0.021484 0.061271 -0.073896 30O 3px -0.159661 0.055639 0.135950 0.098964 0.173036 -0.126777 30O 3py 0.132347 0.162863 0.085141 -0.073368 -0.125552 0.124144 30O 1dz2 -0.027653 0.003738 -0.010523 0.002148 -0.016147 -0.005991 30O 1dxz -0.033307 -0.019017 0.008215 0.004100 0.009277 0.000480 30O 1dyz 0.071362 0.034529 -0.021919 -0.035818 -0.054593 0.001782 30O 1dx2y2 0.064301 0.081238 -0.002222 -0.009790 -0.026497 0.010953 30O 1dxy 0.026680 0.013214 -0.019887 -0.016153 -0.018699 -0.005899 30O 2dz2 -0.007473 -0.007890 0.004591 0.003866 -0.004963 0.001023 30O 2dxz -0.013075 -0.040926 -0.017231 -0.017297 -0.030121 0.024253 30O 2dyz -0.029972 -0.041740 -0.005655 0.005941 0.012599 0.036846 30O 2dx2y2 -0.000159 -0.003709 -0.001937 0.016989 0.024696 0.013796 30O 2dxy 0.020101 0.034678 0.024236 0.020265 0.039478 -0.032185 30O 1f0 0.058639 0.024444 -0.019675 -0.049946 -0.100772 0.047456 30O 1f+1 -0.080368 -0.018444 0.005030 0.037089 0.048471 -0.036946 30O 1f-1 0.018184 -0.020805 0.008905 -0.048233 -0.031982 0.022050 30O 1f+2 -0.037835 -0.062248 0.017604 -0.038659 -0.072696 0.021976 30O 1f-2 -0.007547 -0.011709 -0.000318 -0.008373 0.001884 -0.008962 30O 1f+3 -0.108543 -0.059931 0.022436 0.045294 0.089806 -0.052982 30O 1f-3 -0.037843 -0.018287 0.028175 -0.015290 -0.058040 0.022015 31O 1s -0.001592 -0.002523 0.000703 0.001926 0.003338 0.001912 31O 2s -0.006513 -0.009776 0.002307 0.005675 0.009936 0.007033 31O 3s 0.097533 0.141173 -0.025229 -0.060140 -0.108357 -0.098867 31O 4s -0.352004 -0.493240 0.079266 0.176414 0.323843 0.353437 31O 5s 0.381932 0.087743 0.281731 0.287887 0.481099 0.426655 31O 1pz 0.010177 0.017694 -0.002981 0.008807 -0.002496 0.000686 31O 1px -0.014858 -0.026544 0.004499 0.027142 0.045340 0.018747 31O 1py -0.015548 -0.010389 0.001634 -0.003050 -0.015432 -0.004714 31O 2pz -0.050096 -0.128811 0.034671 0.025354 0.092893 0.082086 31O 2px 0.100542 0.184936 -0.031641 -0.125654 -0.221237 -0.165827 31O 2py 0.072213 0.100770 -0.036839 -0.045825 -0.060530 -0.080139 31O 3pz -0.086418 -0.078994 0.072141 -0.023067 -0.060802 -0.073487 31O 3px -0.160788 0.058395 -0.125451 -0.100787 -0.171741 -0.129668 31O 3py 0.131416 0.162477 -0.085254 0.076529 0.124134 0.123242 31O 1dz2 0.027507 -0.003517 -0.010251 0.002305 -0.016007 0.006104 31O 1dxz 0.033170 0.018750 0.008365 0.004669 0.009530 -0.000354 31O 1dyz -0.071484 -0.033447 -0.021167 -0.037038 -0.054548 -0.001603 31O 1dx2y2 -0.064244 -0.080686 -0.003064 -0.011415 -0.026637 -0.010516 31O 1dxy -0.026984 -0.012822 -0.019582 -0.016527 -0.018777 0.005727 31O 2dz2 0.007468 0.007894 0.004700 0.004028 -0.005048 -0.001082 31O 2dxz 0.012574 0.041263 -0.015615 -0.016626 -0.030027 -0.024108 31O 2dyz 0.029799 0.041582 -0.004078 0.006692 0.012675 -0.036980 31O 2dx2y2 0.000340 0.003553 -0.001755 0.016964 0.024621 -0.014018 31O 2dxy -0.019600 -0.035358 0.022457 0.019759 0.039529 0.032074 31O 1f0 0.058773 0.023014 0.016992 0.050709 0.100484 0.047509 31O 1f+1 -0.080836 -0.017871 -0.003548 -0.038125 -0.048541 -0.037136 31O 1f-1 0.018102 -0.021413 -0.010196 0.047740 0.031268 0.021886 31O 1f+2 -0.036969 -0.062562 -0.019365 0.037501 0.072362 0.022612 31O 1f-2 -0.007616 -0.011948 0.000075 0.008306 -0.001948 -0.009024 31O 1f+3 -0.108743 -0.058493 -0.019874 -0.046957 -0.089725 -0.052659 31O 1f-3 -0.038313 -0.018402 -0.029217 0.014615 0.057440 0.021825 32O 1s -0.000513 0.000115 -0.001707 0.000034 0.000198 0.001757 32O 2s -0.001610 0.000417 -0.005819 0.000166 0.000654 0.005198 32O 3s 0.015378 -0.005272 0.062761 -0.002755 -0.006586 -0.036434 32O 4s -0.038772 0.013988 -0.165859 0.005816 0.017002 0.041527 32O 5s 0.092590 -0.010024 0.249609 0.011575 -0.032998 -0.079318 32O 1pz 0.001320 -0.001885 0.002133 -0.001518 0.002496 0.009887 32O 1px -0.004918 -0.000314 -0.002036 0.000562 0.001850 -0.027865 32O 1py 0.005830 0.000225 -0.000728 -0.005301 -0.002133 0.002097 32O 2pz 0.002474 -0.026735 0.000352 -0.002207 0.004112 -0.037103 32O 2px 0.007823 -0.011330 -0.016431 -0.005554 0.002485 0.100522 32O 2py -0.010658 0.001662 0.002099 0.013774 0.003424 -0.027450 32O 3pz 0.010574 -0.063336 -0.014312 0.004742 -0.003704 0.002657 32O 3px 0.002251 -0.025475 0.061284 -0.013924 -0.016160 -0.050596 32O 3py 0.039608 0.003445 0.073230 0.010688 -0.007499 -0.062182 32O 1dz2 -0.004081 0.001801 -0.023676 -0.004946 0.006770 -0.011084 32O 1dxz -0.003452 -0.001453 -0.039886 0.002405 -0.003664 -0.013217 32O 1dyz 0.003026 -0.020468 -0.009535 -0.007844 0.001626 0.002094 32O 1dx2y2 0.002963 -0.004062 0.058010 -0.001639 -0.009181 -0.000828 32O 1dxy -0.000375 -0.008371 0.022259 0.014662 0.006112 -0.006288 32O 2dz2 0.002348 -0.009843 0.007550 -0.000860 -0.000574 -0.019198 32O 2dxz -0.000295 0.012215 0.015926 0.000501 -0.002686 -0.020061 32O 2dyz 0.002866 -0.013644 0.001574 -0.001742 0.005282 -0.007420 32O 2dx2y2 -0.002574 0.006101 -0.024601 0.001385 0.002303 0.022205 32O 2dxy -0.002499 -0.006399 -0.006910 -0.004996 0.001583 0.020691 32O 1f0 -0.008440 -0.019512 -0.015218 0.000418 0.007616 0.011373 32O 1f+1 0.011429 -0.044163 0.009730 -0.018966 0.025736 -0.014030 32O 1f-1 0.004140 0.003074 0.016832 -0.006660 -0.006455 -0.045883 32O 1f+2 0.000935 0.015883 -0.000872 0.009246 -0.025606 -0.024604 32O 1f-2 0.007931 -0.005905 0.015058 -0.016385 -0.002821 -0.041228 32O 1f+3 -0.017201 -0.013061 -0.031491 -0.002606 0.021203 -0.019564 32O 1f-3 0.012144 0.003744 0.011474 -0.016343 -0.012286 -0.015324 33O 1s 0.001327 -0.000930 0.000944 -0.003475 0.002062 0.001759 33O 2s 0.005380 -0.004019 0.003085 -0.010215 0.006047 0.006433 33O 3s -0.080062 0.062081 -0.033735 0.106561 -0.061941 -0.091980 33O 4s 0.286278 -0.231009 0.101442 -0.307542 0.172955 0.333378 33O 5s -0.329822 0.469741 0.285903 -0.409826 0.181013 0.465704 33O 1pz -0.010557 0.014103 -0.004303 -0.012621 0.002029 0.003027 33O 1px 0.016991 -0.008496 0.005945 -0.041500 0.020523 0.014685 33O 1py -0.004327 0.000375 0.002826 -0.018828 0.021156 0.010178 33O 2pz 0.049179 -0.040597 0.052544 -0.070599 0.046535 0.106167 33O 2px -0.098917 0.042739 -0.046458 0.211401 -0.107647 -0.169506 33O 2py 0.013710 0.015483 0.004521 0.026386 -0.043359 -0.010089 33O 3pz 0.095345 -0.054328 0.106442 0.126182 -0.100694 -0.131901 33O 3px 0.133348 -0.211820 -0.157520 0.113413 -0.034590 -0.130006 33O 3py 0.073192 -0.158914 0.017880 0.130970 -0.061685 -0.116532 33O 1dz2 -0.071289 0.042095 0.007552 -0.037395 0.011461 0.010326 33O 1dxz -0.016290 0.005865 0.008299 0.001091 -0.001664 -0.003886 33O 1dyz -0.046065 0.082171 0.029167 -0.055804 0.036232 0.007104 33O 1dx2y2 0.027900 -0.050903 0.001687 0.009925 -0.006017 -0.007489 33O 1dxy 0.006014 -0.011987 0.015122 -0.012218 0.000505 -0.006370 33O 2dz2 0.011096 -0.007466 0.002643 0.015567 -0.014845 0.021013 33O 2dxz -0.018040 0.010888 -0.025741 0.029274 -0.014203 -0.045192 33O 2dyz 0.015361 -0.013376 -0.007301 0.029413 -0.012864 0.015009 33O 2dx2y2 0.014590 0.000058 0.008647 -0.025728 0.011195 0.013531 33O 2dxy -0.004976 -0.007188 -0.012515 0.006913 -0.005469 -0.016090 33O 1f0 -0.014236 0.048743 0.025583 0.036712 0.006643 -0.007905 33O 1f+1 0.062112 -0.052387 -0.011553 0.026876 -0.003183 -0.018338 33O 1f-1 0.029774 -0.050314 -0.003564 0.141078 -0.074424 -0.067727 33O 1f+2 0.048873 -0.035855 -0.015245 -0.011647 0.030263 -0.000152 33O 1f-2 0.021505 -0.030786 -0.023037 -0.009054 0.014881 0.011571 33O 1f+3 0.077175 -0.076518 -0.023773 0.048214 -0.020942 -0.032912 33O 1f-3 0.048823 -0.097156 -0.006160 0.070000 -0.045775 -0.053008 34O 1s -0.002361 -0.000665 0.000231 -0.002205 -0.003698 -0.001799 34O 2s -0.009297 -0.002984 0.000959 -0.006533 -0.010924 -0.006489 34O 3s 0.132976 0.048218 -0.011706 0.068008 0.112598 0.089277 34O 4s -0.466624 -0.178356 0.040029 -0.192753 -0.319030 -0.313833 34O 5s 0.265547 0.422091 0.204925 -0.194569 -0.398503 -0.438418 34O 1pz -0.006077 0.004307 -0.002905 -0.022891 -0.022312 -0.009721 34O 1px 0.033053 0.012451 -0.002464 0.014898 0.029968 0.011387 34O 1py -0.005048 -0.003053 0.004803 0.011414 0.031073 0.012532 34O 2pz 0.035558 -0.008171 0.013484 0.057376 0.054370 0.029791 34O 2px -0.206378 -0.043102 0.028432 -0.119104 -0.217324 -0.186183 34O 2py 0.030078 -0.010167 -0.026850 -0.007791 -0.038247 0.000730 34O 3pz -0.101720 -0.119877 0.004097 0.049693 0.119056 0.134018 34O 3px -0.011362 0.147695 0.168176 -0.009036 -0.023466 0.008248 34O 3py 0.103654 0.174571 -0.054201 -0.095831 -0.163414 -0.172221 34O 1dz2 0.012123 -0.020914 -0.001983 0.005308 0.017522 -0.000181 34O 1dxz 0.064979 0.028040 -0.003176 -0.017805 -0.013570 -0.011593 34O 1dyz -0.048049 -0.036031 -0.022861 0.032127 0.052556 0.002323 34O 1dx2y2 -0.037772 -0.053703 -0.007502 0.004039 0.018428 0.000859 34O 1dxy -0.064104 -0.058007 0.000615 0.015418 0.038886 0.014056 34O 2dz2 0.023905 0.012037 -0.007724 0.003208 0.010599 0.023762 34O 2dxz -0.003976 -0.005915 0.005174 0.005506 0.016780 -0.011172 34O 2dyz 0.013218 0.010307 0.008790 -0.013749 -0.029682 0.001148 34O 2dx2y2 -0.033583 -0.001676 0.015529 -0.025785 -0.038625 -0.028553 34O 2dxy 0.034161 0.004524 -0.012819 -0.008352 -0.008834 0.033710 34O 1f0 -0.058890 -0.037944 -0.008135 -0.008161 -0.020426 0.007721 34O 1f+1 0.008408 0.055451 0.006570 -0.006220 -0.042142 -0.018889 34O 1f-1 0.020279 -0.006073 0.012293 -0.015538 0.022141 0.006368 34O 1f+2 0.063485 0.079116 0.016299 -0.036163 -0.076768 -0.040605 34O 1f-2 0.034750 0.065928 -0.026171 -0.083892 -0.124981 -0.077398 34O 1f+3 0.060811 0.036367 0.031348 0.018722 0.047909 0.012078 34O 1f-3 0.046463 0.076649 0.015593 0.000465 -0.028123 -0.018275 35O 1s 0.001725 -0.002724 0.000068 0.003514 -0.002060 -0.001921 35O 2s 0.006868 -0.010645 0.000373 0.010438 -0.006174 -0.007018 35O 3s -0.100880 0.153982 -0.003051 -0.111773 0.067224 0.096806 35O 4s 0.354741 -0.543191 0.009841 0.329201 -0.199445 -0.344366 35O 5s -0.209327 0.125035 0.169147 0.463576 -0.294859 -0.390945 35O 1pz 0.001756 -0.000306 -0.005660 0.035281 -0.013462 -0.012659 35O 1px -0.023180 0.034431 0.000209 -0.033756 0.021801 0.014077 35O 1py -0.012315 0.010037 -0.003292 0.003022 -0.011497 -0.003000 35O 2pz -0.010232 -0.012068 0.026661 -0.059069 0.016342 0.016024 35O 2px 0.147769 -0.249115 0.003355 0.230001 -0.142428 -0.182235 35O 2py 0.074920 -0.086253 0.016012 0.067443 -0.017446 -0.060172 35O 3pz 0.129675 -0.101453 0.025652 -0.174479 0.102811 0.166464 35O 3px 0.002523 -0.118530 0.116034 0.079113 -0.067051 -0.042780 35O 3py 0.050738 -0.130369 0.077794 -0.081958 0.021616 0.077827 35O 1dz2 -0.048199 0.016403 0.012663 0.028451 -0.011126 0.002817 35O 1dxz -0.059390 0.048469 -0.006811 0.014503 -0.000815 -0.011537 35O 1dyz -0.043289 0.060786 0.017150 0.058383 -0.037035 -0.001029 35O 1dx2y2 0.023838 -0.060766 -0.000399 -0.001291 0.012224 0.006610 35O 1dxy -0.010164 0.017060 -0.002138 0.019474 -0.016252 -0.002714 35O 2dz2 -0.009865 0.030005 -0.008483 -0.034882 0.024970 0.017209 35O 2dxz 0.011677 -0.024706 0.013103 -0.002284 0.003462 -0.026370 35O 2dyz 0.012093 -0.023730 -0.002438 -0.029649 0.015220 -0.015913 35O 2dx2y2 0.017788 -0.033215 0.002557 0.032155 -0.014127 -0.013827 35O 2dxy 0.036582 -0.047633 0.010092 0.014829 -0.013671 -0.037289 35O 1f0 0.063315 -0.031064 -0.014340 -0.024949 -0.009040 0.013278 35O 1f+1 -0.004093 0.034481 0.031274 -0.045784 0.007452 0.017579 35O 1f-1 -0.000461 0.012985 0.005664 -0.077341 0.037491 0.022398 35O 1f+2 -0.055145 0.060444 -0.008285 0.097213 -0.078017 -0.061847 35O 1f-2 -0.025330 0.029562 0.033462 -0.082307 0.039255 0.035395 35O 1f+3 -0.055385 0.065534 0.017148 0.019059 -0.011405 -0.020941 35O 1f-3 -0.043821 0.006512 0.006626 0.037394 -0.011062 -0.021844 648 649 650 651 652 653 5.80831 5.80967 5.86613 5.92186 6.01923 6.02125 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000541 0.000515 -0.015567 -0.000495 -0.000104 0.000159 0Cu 2s -0.000720 0.000728 -0.026886 -0.000826 -0.000160 0.000270 0Cu 3s -0.008658 0.008318 -0.259693 -0.008213 -0.001705 0.002644 0Cu 4s 0.014893 -0.014568 0.491896 0.015384 0.002727 -0.004922 0Cu 5s -0.018660 0.023547 -1.696605 -0.057939 -0.006014 0.009467 0Cu 6s 0.047688 -0.029792 0.111444 0.013425 -0.006276 -0.002490 0Cu 1pz -0.001424 -0.002337 -0.000653 -0.000769 0.000014 0.000718 0Cu 1px -0.000304 -0.001244 0.002000 -0.000182 0.000136 0.000171 0Cu 1py 0.002965 -0.001523 -0.000789 0.000028 0.000007 0.000052 0Cu 2pz 0.004244 0.006159 0.002630 0.003242 -0.000178 -0.003472 0Cu 2px 0.000001 0.004470 -0.007973 0.000769 -0.000601 -0.000875 0Cu 2py -0.008847 0.004418 0.003421 -0.000068 -0.000065 -0.000220 0Cu 3pz 0.004817 0.016302 -0.003024 -0.007093 0.001220 0.010253 0Cu 3px 0.010237 -0.003555 0.008268 -0.001798 0.001383 0.002818 0Cu 3py -0.010064 0.006518 -0.009406 -0.000323 0.000545 0.000561 0Cu 1dz2 0.004418 0.007172 -0.007898 -0.017769 -0.001835 -0.007637 0Cu 1dxz -0.004645 -0.013814 -0.008663 0.005336 0.002117 0.007166 0Cu 1dyz -0.005085 -0.000103 -0.001835 -0.044044 -0.001371 -0.005164 0Cu 1dx2y2 -0.008598 -0.000404 0.011083 -0.003641 0.000068 0.000726 0Cu 1dxy 0.012259 -0.007883 0.008652 -0.016910 -0.001290 -0.002423 0Cu 2dz2 -0.010733 -0.017217 0.027654 0.062763 0.004965 0.019543 0Cu 2dxz 0.011226 0.034163 0.032587 -0.015528 -0.004759 -0.016478 0Cu 2dyz 0.013543 0.001124 0.005715 0.156811 0.004478 0.015507 0Cu 2dx2y2 0.021799 0.000979 -0.043938 0.014989 -0.000198 -0.000510 0Cu 2dxy -0.029736 0.019858 -0.028244 0.060418 0.003552 0.007138 0Cu 3dz2 0.011635 0.014999 -0.087409 -0.230649 -0.011456 -0.037827 0Cu 3dxz -0.010609 -0.037205 -0.109391 0.043085 0.007887 0.027129 0Cu 3dyz -0.018014 -0.003861 -0.015670 -0.579690 -0.013218 -0.037565 0Cu 3dx2y2 -0.026702 0.001346 0.154785 -0.065018 0.000691 -0.002500 0Cu 3dxy 0.026663 -0.022441 0.082879 -0.225077 -0.007869 -0.015814 0Cu 4pz -0.154912 -0.352043 -0.053012 0.017728 -0.021325 -0.073730 0Cu 4px -0.137040 -0.051860 0.183573 0.011018 -0.006568 -0.020624 0Cu 4py 0.333286 -0.188900 0.068316 0.005158 -0.006324 -0.007664 0Cu 4dz2 -0.055012 -0.077234 -0.234020 0.217357 0.003184 -0.014273 0Cu 4dxz 0.025637 0.072643 -0.342650 -0.054015 0.018816 0.038490 0Cu 4dyz -0.073996 -0.153139 -0.054780 0.611169 0.010589 0.023255 0Cu 4dx2y2 0.069743 -0.042988 0.565525 0.095735 -0.006838 0.024909 0Cu 4dxy -0.053703 -0.036893 0.227047 0.239880 -0.003555 0.010185 0Cu 1f0 0.099409 -0.018407 -0.026692 -0.045237 -0.001550 -0.001363 0Cu 1f+1 -0.022877 -0.079693 0.021160 0.051056 0.002191 0.010664 0Cu 1f-1 0.058971 -0.192763 0.007724 -0.062979 -0.003269 -0.010297 0Cu 1f+2 0.123955 0.145158 0.036765 -0.039593 -0.001628 -0.005558 0Cu 1f-2 0.145298 -0.060559 0.008591 0.131204 0.002610 0.014815 0Cu 1f+3 -0.120812 -0.042285 0.044282 -0.009104 0.000578 -0.002428 0Cu 1f-3 0.080147 -0.040381 0.019260 -0.075259 -0.003421 -0.009909 1Cu 1s 0.000535 -0.000532 -0.015550 -0.000481 -0.000074 0.000188 1Cu 2s 0.000718 -0.000755 -0.026858 -0.000815 -0.000094 0.000314 1Cu 3s 0.008577 -0.008597 -0.259407 -0.007993 -0.001189 0.003121 1Cu 4s -0.014818 0.015062 0.491390 0.015124 0.001559 -0.005765 1Cu 5s 0.020057 -0.024106 -1.694616 -0.058582 -0.000535 0.010922 1Cu 6s -0.048664 0.029041 0.109703 0.014047 -0.003203 -0.002815 1Cu 1pz -0.001419 -0.002368 0.000666 0.000787 -0.000036 -0.000700 1Cu 1px -0.000330 -0.001272 -0.002053 0.000087 -0.000051 -0.000212 1Cu 1py 0.002933 -0.001588 0.000777 -0.000018 -0.000011 -0.000040 1Cu 2pz 0.004237 0.006292 -0.002680 -0.003321 0.000271 0.003402 1Cu 2px 0.000116 0.004586 0.008207 -0.000338 0.000227 0.001052 1Cu 2py -0.008713 0.004705 -0.003369 0.000017 0.000077 0.000165 1Cu 3pz 0.004734 0.015973 0.003079 0.007305 -0.001403 -0.010135 1Cu 3px 0.009934 -0.003819 -0.008861 0.000625 -0.000469 -0.003223 1Cu 3py -0.010335 0.005782 0.009281 0.000469 -0.000514 -0.000435 1Cu 1dz2 -0.004361 -0.007211 -0.007878 -0.017958 -0.001674 -0.007566 1Cu 1dxz 0.004654 0.014074 -0.008707 0.005283 0.002246 0.007165 1Cu 1dyz 0.005054 0.000064 -0.001771 -0.044107 -0.001371 -0.005524 1Cu 1dx2y2 0.008527 0.000393 0.011102 -0.003938 0.000007 0.000629 1Cu 1dxy -0.012234 0.008079 0.008679 -0.016953 -0.001288 -0.002543 1Cu 2dz2 0.010590 0.017361 0.027604 0.063349 0.004533 0.019397 1Cu 2dxz -0.011228 -0.034864 0.032693 -0.015327 -0.005128 -0.016421 1Cu 2dyz -0.013366 -0.000991 0.005559 0.156903 0.004421 0.016410 1Cu 2dx2y2 -0.021582 -0.000974 -0.043978 0.015753 0.000096 -0.000276 1Cu 2dxy 0.029671 -0.020398 -0.028321 0.060519 0.003592 0.007479 1Cu 3dz2 -0.011367 -0.015483 -0.087335 -0.232120 -0.010428 -0.037687 1Cu 3dxz 0.010563 0.038746 -0.109552 0.042257 0.008856 0.026858 1Cu 3dyz 0.017298 0.003518 -0.015136 -0.579066 -0.012753 -0.038886 1Cu 3dx2y2 0.026139 -0.001304 0.155015 -0.066164 -0.000665 -0.002787 1Cu 3dxy -0.026576 0.023630 0.083202 -0.224924 -0.008200 -0.016460 1Cu 4pz -0.153751 -0.350315 0.053152 -0.018775 0.021712 0.075700 1Cu 4px -0.135328 -0.050791 -0.181134 -0.005845 0.004248 0.022266 1Cu 4py 0.333021 -0.186315 -0.067912 -0.005740 0.006011 0.008540 1Cu 4dz2 0.054191 0.076345 -0.235227 0.216922 0.005181 -0.012528 1Cu 4dxz -0.024448 -0.070973 -0.343981 -0.052514 0.020376 0.039230 1Cu 4dyz 0.070680 0.153586 -0.054052 0.604920 0.012509 0.020923 1Cu 4dx2y2 -0.071698 0.041663 0.567538 0.096410 -0.008616 0.025797 1Cu 4dxy 0.053028 0.038856 0.228532 0.238494 -0.004558 0.009086 1Cu 1f0 0.099540 -0.018795 0.026309 0.044979 0.001143 0.001332 1Cu 1f+1 -0.022552 -0.080254 -0.020585 -0.051076 -0.002121 -0.010633 1Cu 1f-1 0.058591 -0.192354 -0.008182 0.062650 0.003236 0.010635 1Cu 1f+2 0.123497 0.144609 -0.037413 0.039486 0.001925 0.005640 1Cu 1f-2 0.144741 -0.060472 -0.007628 -0.130469 -0.002730 -0.014966 1Cu 1f+3 -0.120744 -0.042377 -0.044193 0.009651 -0.000276 0.002605 1Cu 1f-3 0.080201 -0.040387 -0.019986 0.075271 0.003591 0.010069 2C 1s -0.000063 0.002837 -0.001634 -0.001902 0.001417 -0.000236 2C 2s 0.000104 0.002304 -0.001397 -0.003032 0.000326 -0.000099 2C 3s 0.003885 -0.056720 0.086376 0.109012 0.054470 -0.007162 2C 4s -0.062251 0.665298 -0.761613 -0.854726 -0.223002 -0.013144 2C 5s 0.045687 -0.480919 0.106931 0.136647 0.337036 -0.025282 2C 1pz 0.001133 -0.007210 0.010951 0.015931 -0.001971 -0.003545 2C 1px 0.000809 0.000820 0.000278 0.001522 0.005832 0.014522 2C 1py -0.001415 -0.010574 0.012417 0.016539 -0.007263 0.004621 2C 2pz -0.029149 0.350784 -0.438519 -0.413252 -0.011051 0.016280 2C 2px -0.005172 0.029282 -0.045889 -0.040812 -0.072813 -0.135516 2C 2py -0.011884 0.365508 -0.391286 -0.406800 0.097659 -0.074468 2C 3pz 0.014488 -0.066864 -0.024222 -0.022470 0.074351 0.001511 2C 3px -0.006016 -0.002259 -0.027909 -0.018555 0.024062 -0.014815 2C 3py 0.002909 -0.107299 0.046163 0.022563 -0.024982 0.012643 2C 1dz2 0.004651 -0.012613 0.003917 0.007031 0.017954 -0.013462 2C 1dxz 0.003529 -0.007953 0.003296 0.005870 0.022962 0.017338 2C 1dyz 0.001728 -0.021578 0.004334 0.011973 -0.019887 0.001364 2C 1dx2y2 -0.001715 0.014505 -0.007540 -0.012316 0.006381 -0.004299 2C 1dxy -0.001447 -0.001823 -0.002131 -0.001123 0.000175 0.023103 2C 2dz2 -0.008877 0.137860 -0.148849 -0.154263 0.067059 -0.002919 2C 2dxz -0.012916 0.121613 -0.120181 -0.135459 0.051404 -0.050118 2C 2dyz 0.007529 0.009152 -0.056237 -0.043410 -0.029213 -0.017720 2C 2dx2y2 -0.000146 -0.057403 0.068824 0.080296 -0.034649 -0.020829 2C 2dxy -0.001860 -0.028430 0.008022 0.023303 -0.024071 0.026575 2C 1f0 0.005336 -0.025586 0.017586 0.011634 0.023264 -0.030207 2C 1f+1 0.009147 -0.076678 0.050317 0.049078 0.023285 0.021455 2C 1f-1 0.003516 -0.027620 0.005685 0.001037 -0.017415 0.006264 2C 1f+2 -0.008967 0.074458 -0.048622 -0.050502 0.041321 0.003636 2C 1f-2 -0.004020 -0.007212 -0.003171 -0.006007 -0.025631 0.016020 2C 1f+3 0.001968 0.010934 -0.009868 -0.009364 0.038150 -0.007156 2C 1f-3 0.004278 -0.068933 0.049575 0.051198 -0.062136 0.010395 3C 1s 0.002815 0.000072 -0.001645 0.001807 0.001388 -0.000471 3C 2s 0.002274 -0.000054 -0.001335 0.003005 0.000391 -0.000036 3C 3s -0.056714 -0.004815 0.085440 -0.107794 0.048776 -0.020232 3C 4s 0.672198 0.073316 -0.779365 0.837434 -0.178357 0.129612 3C 5s -0.508689 -0.056355 0.165257 -0.163562 0.353241 -0.135602 3C 1pz -0.009452 0.001438 0.011535 -0.014569 -0.009206 -0.001567 3C 1px -0.005144 -0.000294 0.006415 -0.007962 0.000481 0.010550 3C 1py 0.005925 0.001275 -0.010146 0.014914 0.001377 0.003088 3C 2pz 0.333051 0.016110 -0.356890 0.356562 0.127592 0.031448 3C 2px 0.195757 0.011756 -0.225219 0.209268 0.006490 -0.089752 3C 2py -0.337715 -0.035720 0.434122 -0.387236 0.009331 -0.064023 3C 3pz -0.099700 -0.006797 0.044336 -0.022539 -0.025371 0.003091 3C 3px -0.055363 0.007447 0.029017 -0.015158 0.008142 -0.010233 3C 3py 0.066970 0.017034 0.013181 -0.018325 -0.079891 0.032122 3C 1dz2 -0.004046 0.000626 0.005582 -0.005568 -0.017614 -0.002658 3C 1dxz -0.010114 -0.001501 0.005998 -0.007679 -0.000119 0.011138 3C 1dyz 0.018545 0.000558 -0.004145 0.008770 0.022926 0.000840 3C 1dx2y2 0.016678 0.006052 -0.007301 0.011048 -0.018213 0.018292 3C 1dxy 0.012096 0.002012 -0.003803 0.006881 -0.002110 -0.011441 3C 2dz2 -0.023748 -0.007671 0.024091 -0.017546 -0.020161 -0.016520 3C 2dxz 0.042529 0.004156 -0.050671 0.058599 0.035355 0.014662 3C 2dyz 0.012778 0.007699 0.034310 -0.017693 0.035080 -0.024372 3C 2dx2y2 -0.184973 -0.012136 0.195625 -0.198418 -0.088837 0.006942 3C 2dxy -0.045665 -0.005334 0.067735 -0.063635 -0.003458 0.028529 3C 1f0 -0.019514 0.000251 0.023765 -0.024542 -0.014634 0.006883 3C 1f+1 -0.059785 -0.002458 0.045005 -0.042681 -0.069126 0.015310 3C 1f-1 0.014258 0.003217 -0.010653 0.012845 0.022724 -0.003341 3C 1f+2 0.020016 0.000753 -0.004567 -0.002170 0.042610 -0.003642 3C 1f-2 0.064175 0.005994 -0.041961 0.039032 0.028911 -0.009467 3C 1f+3 -0.064734 -0.004425 0.042628 -0.033761 -0.004932 0.019340 3C 1f-3 0.070785 0.013003 -0.048776 0.042783 -0.023057 0.023467 4C 1s 0.003126 -0.026247 0.012860 0.012137 -0.000866 0.000930 4C 2s 0.005727 -0.047075 0.023406 0.018748 -0.001741 0.000460 4C 3s -0.021600 0.108560 0.035801 0.186896 -0.006533 0.062402 4C 4s -0.056557 0.894959 -0.840332 -1.548342 0.051395 -0.322222 4C 5s 0.027020 0.275551 0.154913 -0.924105 -0.193154 -0.088688 4C 1pz -0.004083 0.001936 0.040163 0.059245 -0.007154 -0.040807 4C 1px -0.003729 -0.011850 0.011644 0.020226 0.045710 0.153200 4C 1py 0.003743 -0.002611 0.026730 0.043873 0.002826 0.036536 4C 2pz -0.069805 1.030733 -1.070346 -1.253102 0.057441 -0.357885 4C 2px -0.002816 0.264435 -0.172549 -0.213034 0.251161 0.582855 4C 2py -0.104588 0.747487 -0.726474 -0.863386 -0.159895 0.065642 4C 3pz 0.036678 -0.107151 -0.058191 -0.578171 -0.023672 -0.009152 4C 3px 0.048682 0.032271 0.010582 -0.103904 -0.031799 0.044960 4C 3py 0.024523 -0.022886 -0.059293 -0.388952 0.163706 -0.033348 4C 1dz2 -0.010170 0.133950 -0.107087 -0.093122 0.056694 -0.104525 4C 1dxz -0.002017 0.036681 -0.038816 -0.021383 0.073347 0.136892 4C 1dyz -0.029866 0.219610 -0.159731 -0.146851 -0.038905 0.001042 4C 1dx2y2 0.009785 -0.036056 0.048577 0.033123 0.057036 0.007646 4C 1dxy -0.008828 0.056010 -0.029462 -0.033411 0.035545 0.077032 4C 2dz2 0.025448 -0.239503 0.229806 0.236266 0.037300 -0.021838 4C 2dxz 0.011007 -0.205845 0.220786 0.244549 0.032313 0.111827 4C 2dyz 0.012230 -0.181213 0.189472 0.170905 -0.023905 0.026202 4C 2dx2y2 -0.023428 0.343212 -0.321368 -0.376925 0.055380 -0.060277 4C 2dxy -0.007111 0.119789 -0.088362 -0.125661 0.024417 0.011049 4C 1f0 0.006274 -0.098602 0.067882 0.081169 -0.044296 0.054746 4C 1f+1 0.012937 -0.212909 0.158636 0.180261 -0.151602 0.024431 4C 1f-1 -0.000500 0.015728 -0.036738 0.002570 0.006665 -0.003940 4C 1f+2 -0.008364 0.143932 -0.101076 -0.131782 0.021803 -0.091509 4C 1f-2 0.016644 0.022118 -0.016258 -0.007262 0.155130 -0.055549 4C 1f+3 -0.023021 0.042943 -0.042157 -0.038517 -0.210516 -0.073092 4C 1f-3 0.038416 -0.187225 0.141896 0.153939 0.172859 -0.085530 5C 1s -0.026793 -0.003224 0.014045 -0.012190 -0.000552 -0.001035 5C 2s -0.048111 -0.005721 0.025452 -0.018909 -0.000648 -0.000538 5C 3s 0.108453 0.008517 0.040585 -0.173936 -0.042342 -0.059640 5C 4s 0.932042 0.131321 -0.928961 1.493088 0.199454 0.331816 5C 5s 0.292485 -0.007006 0.194188 0.947857 -0.115929 0.175698 5C 1pz -0.003099 -0.006873 0.028418 -0.038393 -0.020473 -0.034214 5C 1px 0.010394 0.006046 0.005066 -0.012989 0.031570 0.098413 5C 1py 0.003242 -0.002304 -0.042643 0.060523 0.006570 0.030382 5C 2pz 0.681054 0.124750 -0.696018 0.741733 -0.198739 0.034022 5C 2px 0.387845 0.019359 -0.437112 0.513943 0.136033 0.450508 5C 2py -1.065449 -0.097773 1.098836 -1.188998 -0.164882 -0.038226 5C 3pz -0.028919 0.004408 0.001998 0.327374 0.185710 -0.049826 5C 3px -0.056572 -0.078497 -0.006044 0.224851 0.075389 0.015765 5C 3py 0.100276 0.035153 -0.012140 -0.554100 -0.016974 -0.009311 5C 1dz2 -0.060743 -0.002428 0.032978 -0.033784 -0.084764 -0.009886 5C 1dxz 0.053695 0.010019 -0.055226 0.037094 -0.021549 0.048572 5C 1dyz -0.204034 -0.028820 0.149966 -0.127702 0.048071 0.015137 5C 1dx2y2 -0.100275 -0.005875 0.092484 -0.061478 -0.039785 0.073420 5C 1dxy -0.118080 -0.015530 0.101026 -0.083269 -0.047688 -0.089171 5C 2dz2 -0.126034 -0.007409 0.122035 -0.147700 -0.080557 -0.026862 5C 2dxz -0.267709 -0.029408 0.258180 -0.264863 -0.051919 -0.019516 5C 2dyz 0.074356 0.003062 -0.098480 0.064072 0.026925 0.006778 5C 2dx2y2 0.366029 0.041583 -0.367774 0.382659 0.018728 0.097716 5C 2dxy 0.216594 0.028483 -0.219826 0.201704 -0.003209 0.002956 5C 1f0 -0.118204 -0.023362 0.106991 -0.078426 0.108725 -0.001626 5C 1f+1 -0.151374 -0.038697 0.125971 -0.129643 0.178896 -0.115229 5C 1f-1 -0.013486 -0.013862 0.011001 -0.006896 0.064597 -0.023464 5C 1f+2 -0.021703 0.015181 0.028439 -0.004131 -0.189659 0.015166 5C 1f-2 0.128494 0.016502 -0.088632 0.108744 0.013442 -0.013650 5C 1f+3 -0.158229 -0.020511 0.116683 -0.133849 -0.046449 -0.063703 5C 1f-3 0.192911 0.003854 -0.148293 0.153895 0.179470 -0.064323 6C 1s 0.026798 0.003256 0.014061 -0.012258 -0.000534 -0.001085 6C 2s 0.048124 0.005778 0.025492 -0.019035 -0.000616 -0.000616 6C 3s -0.108757 -0.008835 0.039479 -0.173279 -0.043120 -0.059034 6C 4s -0.931206 -0.131199 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30O 1f-2 0.025811 -0.006282 0.008111 -0.022370 -0.002394 -0.096501 30O 1f+3 0.157944 0.008570 -0.133121 0.069612 0.123881 -0.006099 30O 1f-3 0.269065 0.027192 -0.185903 0.188212 0.027379 -0.032860 31O 1s 0.000248 0.000224 0.000220 0.001379 0.000605 0.001491 31O 2s 0.001739 0.000900 0.001591 0.002522 0.002345 0.006003 31O 3s -0.106187 -0.021908 -0.083113 0.053957 -0.029035 -0.081637 31O 4s 0.529994 0.097099 0.390434 -0.335340 0.051911 0.181286 31O 5s 0.719962 0.013425 0.985449 -1.124634 -0.038573 -0.027423 31O 1pz 0.005047 -0.003494 0.014131 -0.016532 0.023070 -0.037607 31O 1px 0.050216 0.003806 0.049573 -0.021035 0.013469 0.018593 31O 1py -0.015562 -0.005436 -0.028919 0.026210 0.029905 0.016996 31O 2pz 0.211146 0.033572 0.149412 -0.149369 -0.116054 0.157082 31O 2px -0.402371 -0.046816 -0.359782 0.297881 -0.051295 -0.066916 31O 2py -0.220784 -0.019047 -0.138227 0.156523 -0.128372 -0.077441 31O 3pz -0.011753 0.005750 -0.074046 -0.079076 0.008094 -0.047553 31O 3px -0.230352 -0.049238 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-0.244434 -0.024269 -0.009927 31O 1f-2 0.026403 -0.006118 -0.007857 0.021972 0.002073 0.096717 31O 1f+3 0.156692 0.008570 0.132688 -0.069200 -0.123862 0.006353 31O 1f-3 0.269787 0.027422 0.186372 -0.189178 -0.027680 0.033443 32O 1s 0.000385 -0.000308 0.000050 -0.000117 0.000066 0.000061 32O 2s 0.001067 -0.000878 0.000116 -0.000390 0.000185 0.000218 32O 3s -0.007647 0.006852 -0.008306 0.004134 -0.001388 -0.002059 32O 4s 0.017574 -0.017660 0.049234 -0.009634 0.001644 0.005467 32O 5s -0.088734 0.076060 -0.143585 0.014059 0.001224 -0.015006 32O 1pz -0.002451 -0.002142 -0.001869 -0.017045 0.038625 0.157620 32O 1px 0.000349 -0.002807 0.008109 -0.007232 0.013221 0.056829 32O 1py 0.004464 -0.002954 0.005517 0.001233 -0.001003 -0.003678 32O 2pz 0.008296 0.013258 0.012262 0.117061 -0.223723 -0.915670 32O 2px 0.008478 0.003062 -0.041679 0.044541 -0.078780 -0.332343 32O 2py -0.014491 0.010391 -0.002656 -0.004636 0.004762 0.019470 32O 3pz 0.020549 0.072634 0.032429 0.060581 0.025299 0.108501 32O 3px 0.043111 0.009925 -0.027877 0.017249 0.011195 0.037067 32O 3py -0.052842 0.033096 0.102436 0.006068 -0.005774 -0.007408 32O 1dz2 -0.003014 -0.029092 -0.005929 0.012685 -0.048500 -0.196693 32O 1dxz 0.019047 0.028423 -0.003014 -0.010547 0.062213 0.256704 32O 1dyz 0.023462 0.004600 -0.003463 0.066199 -0.077459 -0.319631 32O 1dx2y2 0.016938 0.007994 0.013174 -0.002464 0.025609 0.101669 32O 1dxy -0.041328 0.030695 0.009625 0.026900 -0.032248 -0.125345 32O 2dz2 0.005483 0.012875 0.010363 0.020545 -0.026217 -0.107605 32O 2dxz -0.009071 -0.014920 0.012424 -0.026830 0.031531 0.128350 32O 2dyz -0.005591 0.003397 0.003855 0.023201 -0.053277 -0.216767 32O 2dx2y2 -0.005651 -0.005340 -0.017919 -0.011768 0.012668 0.052193 32O 2dxy 0.018260 -0.010245 -0.012590 0.009080 -0.019222 -0.083050 32O 1f0 0.008288 0.004281 -0.016514 0.003186 -0.003153 -0.014322 32O 1f+1 -0.013582 -0.022708 0.016233 0.023462 -0.012115 -0.049645 32O 1f-1 0.010023 -0.009181 0.014925 0.014564 -0.059859 -0.243234 32O 1f+2 0.020189 0.038467 0.018089 -0.010007 0.013865 0.058478 32O 1f-2 0.023518 -0.013792 0.016789 -0.020534 0.089011 0.360166 32O 1f+3 -0.010467 -0.021193 -0.004198 0.006139 -0.011400 -0.046903 32O 1f-3 0.030769 -0.016032 0.008834 0.008643 -0.044443 -0.182599 33O 1s -0.000167 0.000190 0.000345 -0.001138 0.000571 0.002744 33O 2s -0.000609 0.001392 0.001979 -0.001578 0.002469 0.011445 33O 3s 0.015127 -0.097025 -0.084052 -0.069252 -0.037223 -0.182362 33O 4s -0.065879 0.476708 0.373875 0.372715 0.086815 0.505462 33O 5s 0.027594 0.679815 0.958115 1.193225 0.086100 0.407617 33O 1pz -0.005091 0.011806 0.020410 0.024085 -0.030418 -0.031660 33O 1px -0.007361 0.047048 0.040366 0.020081 -0.004321 0.042195 33O 1py 0.001984 0.026577 0.032743 0.020753 0.032300 -0.016127 33O 2pz -0.013271 0.256856 0.187441 0.216365 0.152736 0.259744 33O 2px 0.045506 -0.409424 -0.352274 -0.343554 0.009341 -0.287885 33O 2py -0.007613 -0.008654 -0.039744 0.000198 -0.140304 0.106087 33O 3pz -0.024696 -0.111297 -0.118363 0.047079 -0.003428 0.087288 33O 3px -0.012353 -0.118058 -0.147306 -0.520712 -0.037010 -0.142396 33O 3py 0.034371 -0.118276 -0.115587 -0.191662 0.018175 -0.000888 33O 1dz2 -0.001631 -0.085213 -0.071036 -0.055610 0.164873 -0.030092 33O 1dxz 0.007590 -0.004231 0.010664 0.009305 0.004999 -0.048720 33O 1dyz 0.016853 -0.010097 -0.010752 0.030769 -0.099026 0.074946 33O 1dx2y2 -0.001731 0.102002 0.072838 0.081582 0.048324 0.047150 33O 1dxy -0.033128 0.085884 0.073270 0.092773 0.101093 -0.030535 33O 2dz2 -0.009140 -0.002842 0.011428 0.025907 0.042566 0.040842 33O 2dxz 0.009984 -0.133632 -0.102141 -0.134077 -0.047057 -0.115688 33O 2dyz 0.008870 -0.017098 0.000079 0.009338 -0.024517 0.034987 33O 2dx2y2 -0.013177 0.080376 0.055892 0.063942 -0.020304 0.045319 33O 2dxy -0.002040 -0.025045 -0.019408 -0.035545 0.041366 -0.050180 33O 1f0 0.011096 -0.215129 -0.140867 -0.149689 0.195396 -0.073585 33O 1f+1 -0.009886 0.146620 0.139359 0.121146 -0.140087 -0.051158 33O 1f-1 0.025271 -0.182790 -0.147765 -0.201993 -0.051947 0.040413 33O 1f+2 -0.023589 0.226861 0.147801 0.138225 0.063463 0.111282 33O 1f-2 -0.030233 0.162886 0.124255 0.129836 0.155909 -0.096023 33O 1f+3 -0.034195 0.187517 0.132740 0.097880 0.067475 0.045385 33O 1f-3 -0.012972 0.049757 0.055121 0.004427 0.076561 -0.056533 34O 1s 0.000430 0.000082 0.000327 0.001001 -0.000620 -0.001875 34O 2s 0.002277 0.000378 0.002067 0.001099 -0.002706 -0.007814 34O 3s -0.109138 -0.014037 -0.089511 0.073186 0.048248 0.126310 34O 4s 0.513676 0.059768 0.394565 -0.377161 -0.152713 -0.351578 34O 5s 0.676406 0.077659 0.970192 -1.143717 -0.160421 -0.324529 34O 1pz 0.030636 0.000082 0.031566 -0.021350 0.035153 -0.009164 34O 1px -0.033678 -0.005881 -0.025856 0.003620 0.018721 0.030155 34O 1py -0.031705 -0.007785 -0.041828 0.027704 0.020853 -0.012980 34O 2pz -0.070190 -0.001620 -0.077416 0.052414 -0.161119 0.035175 34O 2px 0.493213 0.062952 0.419875 -0.392611 -0.142667 -0.251073 34O 2py -0.039132 0.003984 0.008712 0.033897 -0.072835 0.107315 34O 3pz -0.106496 -0.035793 -0.145942 0.227878 0.036029 0.017958 34O 3px 0.075635 -0.055162 0.029882 -0.456624 -0.058963 -0.138474 34O 3py 0.152976 0.011351 0.164095 -0.206950 0.015153 0.016820 34O 1dz2 -0.028285 0.003616 -0.014170 0.028881 -0.067653 0.055859 34O 1dxz -0.096812 -0.036696 -0.083322 0.071833 -0.149542 0.055763 34O 1dyz -0.046923 -0.000745 -0.040396 0.080876 0.074789 0.007294 34O 1dx2y2 0.061316 0.003308 0.036202 -0.030817 -0.108725 -0.005433 34O 1dxy 0.099664 -0.007512 0.086556 -0.068736 -0.075471 0.047629 34O 2dz2 -0.071779 -0.015936 -0.060678 0.073843 0.041409 0.042149 34O 2dxz -0.017055 -0.008975 -0.005029 -0.003859 -0.060784 0.003991 34O 2dyz 0.032478 0.008677 0.016220 -0.017948 0.008085 -0.008360 34O 2dx2y2 0.140830 0.008913 0.103204 -0.117867 -0.037593 -0.061982 34O 2dxy -0.038683 -0.009511 -0.044943 0.067165 -0.019852 0.070270 34O 1f0 0.183718 0.036792 0.159248 -0.131706 0.138375 -0.048676 34O 1f+1 -0.069822 -0.019126 -0.031935 0.012085 -0.049333 0.092786 34O 1f-1 -0.067142 -0.007968 -0.055522 0.054382 0.064329 -0.039664 34O 1f+2 -0.140751 -0.024016 -0.101468 0.055887 -0.141258 0.043856 34O 1f-2 0.140865 0.028777 0.106821 -0.165671 0.126454 -0.038866 34O 1f+3 -0.314000 -0.026171 -0.224111 0.204484 0.186357 0.013908 34O 1f-3 -0.184181 -0.016122 -0.168060 0.141804 0.049021 -0.075393 35O 1s -0.000033 0.000185 0.000129 -0.001425 -0.000798 -0.002462 35O 2s -0.000191 0.001501 0.001134 -0.002735 -0.003333 -0.010046 35O 3s 0.010879 -0.103121 -0.071989 -0.053066 0.052171 0.144018 35O 4s -0.052712 0.525039 0.346013 0.337914 -0.148728 -0.347332 35O 5s -0.054096 0.705743 0.928751 1.191333 -0.058941 -0.102411 35O 1pz -0.007946 0.036916 0.045323 0.034125 -0.013836 0.018455 35O 1px 0.004603 -0.034434 -0.027010 -0.004202 0.003198 0.053048 35O 1py 0.002677 0.011449 0.019750 0.021156 0.042862 0.028171 35O 2pz 0.010896 -0.012410 -0.055195 -0.019327 0.054607 -0.100501 35O 2px -0.052290 0.469447 0.364015 0.357896 -0.039116 -0.258094 35O 2py -0.024805 0.167812 0.097554 0.121274 -0.211490 -0.143340 35O 3pz 0.016206 -0.160929 -0.202807 -0.284553 0.001195 0.028806 35O 3px 0.029300 0.182535 0.062605 0.475673 -0.021019 0.002758 35O 3py 0.047944 -0.029746 -0.090629 0.002919 0.017796 0.008658 35O 1dz2 0.004517 -0.013175 0.001430 0.013773 0.105267 -0.010423 35O 1dxz 0.001096 -0.130798 -0.102774 -0.107889 0.109207 -0.013578 35O 1dyz -0.004900 -0.009841 -0.009015 0.033771 -0.035019 -0.012267 35O 1dx2y2 -0.029180 0.094873 0.065405 0.071435 0.141851 -0.043439 35O 1dxy 0.022014 -0.006229 -0.019687 -0.005660 -0.085734 -0.052640 35O 2dz2 0.001562 -0.096480 -0.059223 -0.073577 0.006435 0.044959 35O 2dxz -0.008146 0.021100 0.024504 0.043301 0.010307 -0.055909 35O 2dyz 0.005664 -0.021017 -0.001712 0.003557 0.008364 -0.028212 35O 2dx2y2 -0.018054 0.096265 0.061029 0.070889 0.025237 -0.034318 35O 2dxy -0.006733 0.092112 0.065842 0.091950 -0.079176 -0.065763 35O 1f0 -0.013806 0.174354 0.143459 0.125970 -0.017585 0.040918 35O 1f+1 0.016543 -0.218348 -0.136663 -0.149897 0.128403 0.033919 35O 1f-1 0.005968 -0.092626 -0.073598 -0.089383 0.107368 0.017917 35O 1f+2 -0.001463 -0.067600 -0.056202 0.004128 0.151986 -0.042074 35O 1f-2 0.034592 -0.254560 -0.202889 -0.238719 -0.013915 -0.071152 35O 1f+3 0.045142 -0.230123 -0.175078 -0.150149 -0.220436 0.022152 35O 1f-3 0.012481 -0.071782 -0.022176 0.008962 0.028788 0.153106 654 655 656 657 658 659 6.02654 6.03500 6.03769 6.05405 6.06265 6.06788 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000177 -0.000629 -0.000253 0.000598 0.000084 0.000452 0Cu 2s 0.000342 -0.000912 -0.000341 0.001050 0.000147 0.000806 0Cu 3s 0.003004 -0.010205 -0.004065 0.009995 0.001398 0.007577 0Cu 4s -0.006175 0.017834 0.006753 -0.019437 -0.002732 -0.014917 0Cu 5s 0.017218 -0.024471 -0.002479 0.076407 0.022303 0.018455 0Cu 6s -0.006737 0.002029 0.001849 -0.033069 -0.008288 -0.021154 0Cu 1pz -0.001069 -0.000776 -0.004060 -0.000168 -0.000210 0.000711 0Cu 1px -0.000481 0.000878 -0.001803 -0.000168 -0.000173 0.000737 0Cu 1py 0.000301 -0.004340 0.000274 0.000511 -0.000003 0.000339 0Cu 2pz 0.004982 0.003458 0.018758 0.000614 0.001478 -0.003329 0Cu 2px 0.002222 -0.003959 0.008204 0.000861 0.000972 -0.003228 0Cu 2py -0.001355 0.020032 -0.001217 -0.002939 -0.000073 -0.001495 0Cu 3pz -0.014101 -0.008723 -0.052793 -0.001266 -0.006208 0.010189 0Cu 3px -0.006286 0.010776 -0.022148 -0.002778 -0.003326 0.007930 0Cu 3py 0.003479 -0.055985 0.002861 0.010549 0.000190 0.003607 0Cu 1dz2 -0.002030 0.000306 -0.002121 -0.003029 0.004992 -0.009312 0Cu 1dxz 0.000058 0.001758 0.004176 0.005219 -0.019295 -0.000144 0Cu 1dyz -0.010464 -0.002372 0.003735 -0.006740 -0.009058 -0.028374 0Cu 1dx2y2 -0.001822 -0.002295 0.000840 -0.008904 -0.011197 -0.005429 0Cu 1dxy -0.004447 0.002151 0.001009 0.022147 -0.000727 -0.011632 0Cu 2dz2 0.004517 -0.000866 0.003279 0.007218 -0.009614 0.023483 0Cu 2dxz 0.001484 -0.003914 -0.008319 -0.012564 0.047315 -0.000539 0Cu 2dyz 0.027546 0.005476 -0.009608 0.016560 0.025091 0.073112 0Cu 2dx2y2 0.005764 0.004970 -0.001059 0.022094 0.028251 0.013542 0Cu 2dxy 0.011587 -0.001891 -0.002818 -0.053084 0.003602 0.029704 0Cu 3dz2 -0.001321 0.003614 0.008203 -0.009410 0.008322 -0.018932 0Cu 3dxz -0.010042 0.005039 0.000394 0.018825 -0.079837 0.002735 0Cu 3dyz -0.043516 -0.004884 0.017435 -0.031368 -0.063485 -0.077260 0Cu 3dx2y2 -0.014502 -0.005835 -0.005828 -0.041227 -0.048686 -0.014744 0Cu 3dxy -0.017924 -0.018131 0.006289 0.089001 -0.019657 -0.031136 0Cu 4pz 0.001845 0.025656 0.252319 0.035824 0.027558 -0.049008 0Cu 4px 0.005851 -0.045917 0.094643 0.023831 0.002038 -0.023559 0Cu 4py -0.008073 0.229191 -0.003045 -0.064857 0.034924 -0.008064 0Cu 4dz2 0.005394 -0.007150 -0.062597 -0.008184 0.137581 -0.185250 0Cu 4dxz 0.012852 0.033619 0.100153 0.057325 -0.157735 0.043963 0Cu 4dyz -0.007268 -0.048031 0.100510 -0.037445 0.097920 -0.497742 0Cu 4dx2y2 -0.004001 -0.026505 0.052736 -0.080953 -0.057931 -0.152024 0Cu 4dxy -0.014885 0.118311 0.025791 0.145676 0.057795 -0.231164 0Cu 1f0 0.007983 -0.008335 0.019620 0.001356 -0.007156 0.005540 0Cu 1f+1 0.013258 0.002298 0.025394 0.001076 -0.002427 -0.006384 0Cu 1f-1 -0.009897 -0.011151 -0.000463 0.001249 -0.005670 0.004094 0Cu 1f+2 -0.002043 -0.008563 -0.003887 -0.006375 -0.000306 0.007237 0Cu 1f-2 0.007081 0.002664 -0.011420 0.000624 0.015628 -0.011170 0Cu 1f+3 -0.002210 -0.011181 0.004007 -0.005578 -0.007121 -0.003070 0Cu 1f-3 -0.006179 0.028634 0.004639 0.006849 -0.005147 0.005960 1Cu 1s -0.000204 0.000624 0.000280 0.000552 0.000185 -0.000509 1Cu 2s -0.000387 0.000906 0.000385 0.000973 0.000319 -0.000905 1Cu 3s -0.003461 0.010129 0.004505 0.009239 0.003077 -0.008536 1Cu 4s 0.007029 -0.017708 -0.007563 -0.017993 -0.005943 0.016768 1Cu 5s -0.021327 0.024732 0.003031 0.074370 0.026572 -0.027245 1Cu 6s 0.007811 -0.002674 -0.000590 -0.032702 -0.009775 0.023339 1Cu 1pz -0.001096 -0.000764 -0.004063 0.000224 0.000188 0.000704 1Cu 1px -0.000487 0.000866 -0.001753 0.000255 0.000038 0.000719 1Cu 1py 0.000280 -0.004338 0.000239 -0.000485 -0.000026 0.000363 1Cu 2pz 0.005110 0.003429 0.018764 -0.000868 -0.001370 -0.003323 1Cu 2px 0.002258 -0.003899 0.007985 -0.001235 -0.000389 -0.003159 1Cu 2py -0.001282 0.020021 -0.001076 0.002821 0.000196 -0.001609 1Cu 3pz -0.014444 -0.008830 -0.052744 0.001954 0.005864 0.010279 1Cu 3px -0.006418 0.010583 -0.021620 0.003647 0.001979 0.007819 1Cu 3py 0.003422 -0.055923 0.002624 -0.010257 -0.000498 0.003945 1Cu 1dz2 0.001815 -0.000398 0.002023 -0.002939 0.004650 0.009444 1Cu 1dxz 0.000245 -0.001744 -0.004234 0.005211 -0.019175 -0.000930 1Cu 1dyz 0.010301 0.002240 -0.003681 -0.006188 -0.010070 0.028006 1Cu 1dx2y2 0.002086 0.002228 -0.000992 -0.008722 -0.011389 0.005150 1Cu 1dxy 0.004225 -0.002155 -0.000702 0.022377 -0.001180 0.011174 1Cu 2dz2 -0.004024 0.001156 -0.003019 0.006977 -0.008760 -0.023609 1Cu 2dxz -0.002233 0.003902 0.008462 -0.012501 0.046962 0.003209 1Cu 2dyz -0.027023 -0.005008 0.009400 0.015136 0.027638 -0.072022 1Cu 2dx2y2 -0.006379 -0.004774 0.001470 0.021628 0.028739 -0.012827 1Cu 2dxy -0.011050 0.001967 0.002067 -0.053667 0.004760 -0.028516 1Cu 3dz2 0.000411 -0.004434 -0.008486 -0.009202 0.007850 0.018514 1Cu 3dxz 0.011319 -0.004994 -0.000712 0.018511 -0.079130 -0.007398 1Cu 3dyz 0.042167 0.003413 -0.016804 -0.029741 -0.065539 0.074385 1Cu 3dx2y2 0.015425 0.005406 0.004985 -0.040645 -0.049273 0.013609 1Cu 3dxy 0.016977 0.017672 -0.005197 0.089679 -0.020913 0.028650 1Cu 4pz 0.003651 0.027699 0.249586 -0.039197 -0.027154 -0.049148 1Cu 4px 0.006254 -0.044555 0.091928 -0.026377 0.001044 -0.023464 1Cu 4py -0.009472 0.227815 -0.003747 0.064795 -0.034104 -0.010840 1Cu 4dz2 -0.006564 0.007738 0.062944 -0.009059 0.134810 0.189439 1Cu 4dxz -0.012725 -0.033924 -0.100617 0.055960 -0.148877 -0.053023 1Cu 4dyz 0.009509 0.046134 -0.101320 -0.031312 0.078921 0.496400 1Cu 4dx2y2 0.006888 0.025797 -0.050891 -0.074645 -0.074355 0.154041 1Cu 4dxy 0.015634 -0.118234 -0.024927 0.151079 0.045033 0.229569 1Cu 1f0 0.008088 -0.008509 0.019541 -0.001292 0.007006 0.006085 1Cu 1f+1 0.012752 0.002229 0.025472 -0.001272 0.002725 -0.006624 1Cu 1f-1 -0.009705 -0.010775 -0.000767 -0.001277 0.005465 0.004275 1Cu 1f+2 -0.001933 -0.009040 -0.003610 0.006477 0.000207 0.006917 1Cu 1f-2 0.006461 0.002274 -0.011240 -0.000604 -0.015008 -0.011811 1Cu 1f+3 -0.002391 -0.010855 0.004322 0.005353 0.007325 -0.002831 1Cu 1f-3 -0.005930 0.028708 0.004145 -0.006779 0.004679 0.006464 2C 1s 0.000922 -0.001168 0.001361 0.000251 0.000102 0.000067 2C 2s 0.000451 -0.000800 -0.000569 0.000173 -0.000230 0.000158 2C 3s 0.038226 -0.001186 0.120581 0.007801 0.015639 -0.005023 2C 4s -0.191743 -0.059660 -0.531741 -0.023253 -0.101828 0.039996 2C 5s 0.412626 0.101581 0.858632 0.005175 0.009733 -0.075244 2C 1pz -0.001652 0.007270 0.006549 -0.007224 0.010404 -0.007954 2C 1px 0.003439 -0.001379 0.004742 0.025284 -0.025823 0.024777 2C 1py -0.004531 0.012761 -0.003803 0.003936 -0.007411 0.004184 2C 2pz -0.048878 -0.131407 -0.124109 0.093130 -0.141018 0.097235 2C 2px -0.042054 0.012206 -0.068184 -0.270853 0.268999 -0.215282 2C 2py 0.017986 -0.188845 0.005635 -0.033498 0.046380 -0.016498 2C 3pz 0.083885 0.036585 0.125489 -0.008886 0.002305 -0.027185 2C 3px 0.019420 -0.002471 0.019735 0.024585 -0.004548 0.018469 2C 3py 0.037876 0.064458 0.101005 0.009039 -0.013653 -0.003742 2C 1dz2 0.006445 -0.028254 0.017000 -0.013547 0.022854 -0.015151 2C 1dxz 0.009612 -0.021993 0.015809 0.027711 -0.025919 0.027717 2C 1dyz -0.012118 0.015608 -0.023071 -0.007661 0.002014 -0.005318 2C 1dx2y2 0.006949 -0.008487 0.011397 -0.005245 0.009160 -0.007480 2C 1dxy 0.001420 0.002407 -0.001740 0.032831 -0.038549 0.035350 2C 2dz2 0.019090 -0.086106 0.016611 0.042140 -0.048944 0.028194 2C 2dxz 0.021627 -0.064122 0.034768 -0.037805 0.047561 -0.022720 2C 2dyz -0.029177 -0.029963 -0.052820 -0.031100 0.027912 -0.012401 2C 2dx2y2 -0.018182 0.041620 -0.034573 -0.061161 0.054877 -0.041347 2C 2dxy -0.018831 0.011938 -0.029714 0.034924 -0.043076 0.020772 2C 1f0 0.006765 -0.028390 0.020289 -0.040771 0.050068 -0.049638 2C 1f+1 0.009867 -0.016702 0.021376 0.036396 -0.035480 0.041128 2C 1f-1 -0.011396 0.007500 -0.033702 0.006558 -0.012582 0.016629 2C 1f+2 0.022202 -0.033859 0.034539 0.026869 -0.022912 0.029251 2C 1f-2 -0.013758 0.022324 -0.034087 0.005282 -0.016165 0.000000 2C 1f+3 0.017510 -0.040685 0.037077 -0.004206 0.013294 -0.017197 2C 1f-3 -0.030941 0.062143 -0.052223 -0.012068 -0.001698 -0.007658 3C 1s -0.000298 -0.001608 -0.001121 0.000357 0.000050 0.000479 3C 2s 0.000086 0.000331 -0.000947 0.000308 0.000317 0.000258 3C 3s -0.009001 -0.125786 0.004146 0.005324 -0.010449 0.016485 3C 4s -0.002230 0.573164 -0.061965 -0.008010 0.076878 -0.058933 3C 5s 0.067557 -0.979607 0.081432 0.067825 0.020365 0.074232 3C 1pz 0.003974 0.006246 0.012981 0.009130 0.008496 0.005136 3C 1px -0.000877 -0.001380 0.001383 -0.031744 -0.019619 -0.023653 3C 1py -0.000928 0.006304 -0.007126 -0.006772 -0.002133 -0.005678 3C 2pz -0.072883 -0.019885 -0.171129 -0.075979 -0.067639 -0.026404 3C 2px -0.017127 0.044687 -0.027047 0.337020 0.235561 0.211638 3C 2py 0.048345 -0.157841 0.103539 0.042422 -0.002167 0.037247 3C 3pz 0.030576 -0.097639 0.055195 0.007856 0.033650 0.003488 3C 3px 0.014614 -0.070405 0.012486 0.016162 -0.024672 0.009208 3C 3py -0.026970 0.152154 -0.023335 -0.014304 -0.009116 -0.001938 3C 1dz2 0.008287 0.020867 0.022741 0.024244 0.019448 0.014006 3C 1dxz -0.000728 0.007195 -0.000140 -0.032645 -0.019378 -0.024071 3C 1dyz -0.008009 -0.027321 -0.018570 -0.017663 -0.013730 -0.008189 3C 1dx2y2 0.010970 0.015934 0.021480 -0.029560 -0.010397 -0.023933 3C 1dxy 0.003412 -0.002709 0.005034 0.032007 0.016686 0.021451 3C 2dz2 0.010316 -0.012021 0.026653 0.055710 0.030832 0.027576 3C 2dxz -0.016169 -0.025537 -0.046996 -0.039227 -0.028618 -0.001383 3C 2dyz 0.008701 -0.071149 0.010322 0.031419 0.011928 0.026043 3C 2dx2y2 0.040420 0.045610 0.085893 -0.019073 -0.013895 -0.018204 3C 2dxy 0.008902 -0.018259 0.022420 -0.101418 -0.057024 -0.055949 3C 1f0 0.006301 0.001787 0.019689 -0.015374 -0.015657 -0.018790 3C 1f+1 0.027630 0.068893 0.064196 0.008780 0.022184 0.000795 3C 1f-1 -0.007744 -0.016894 -0.018040 -0.000462 0.005361 0.010919 3C 1f+2 -0.015413 -0.056860 -0.031899 -0.017911 -0.011631 0.003623 3C 1f-2 -0.009120 -0.032350 -0.022020 0.003257 -0.008700 -0.003511 3C 1f+3 -0.001462 0.012728 -0.002724 -0.061804 -0.044097 -0.050231 3C 1f-3 0.011273 0.027670 0.018014 -0.036182 -0.015896 -0.025968 4C 1s -0.001562 0.005002 0.004428 -0.000311 0.000698 -0.000981 4C 2s -0.002719 0.008471 0.007500 -0.000619 0.000783 -0.001870 4C 3s 0.007131 -0.121585 -0.201272 -0.018192 0.034796 0.009692 4C 4s 0.027647 0.432553 0.794555 0.105483 -0.214107 0.008117 4C 5s -0.279144 -0.064018 -0.396949 -0.012047 -0.215771 0.056788 4C 1pz 0.001920 -0.001103 -0.004351 -0.083127 0.099633 -0.082668 4C 1px 0.037452 -0.008662 0.015609 0.255748 -0.285870 0.254143 4C 1py 0.010084 0.006797 -0.007688 0.050094 -0.055334 0.051247 4C 2pz -0.032159 -0.255883 0.011239 -0.339355 0.397437 -0.500595 4C 2px 0.068838 -0.164917 0.154434 1.229438 -1.539036 1.729418 4C 2py -0.122293 0.102350 -0.199018 0.257531 -0.437865 0.385480 4C 3pz 0.158353 0.194626 0.239687 -0.040697 -0.100173 -0.067863 4C 3px -0.005593 0.055950 0.015402 0.095093 -0.119879 0.127319 4C 3py 0.140664 0.035098 0.195501 0.014283 -0.086534 0.002443 4C 1dz2 0.017926 -0.075528 0.067420 -0.154892 0.201777 -0.192664 4C 1dxz 0.033472 -0.030814 0.055444 0.271957 -0.302782 0.312905 4C 1dyz -0.016734 0.031964 -0.040019 0.020719 -0.038557 0.047731 4C 1dx2y2 0.034527 -0.060587 0.027374 0.048774 -0.036869 0.076091 4C 1dxy 0.017300 -0.030592 0.017283 0.136161 -0.162505 0.107515 4C 2dz2 0.046728 -0.034969 0.034460 -0.079418 0.153962 -0.199872 4C 2dxz 0.021737 -0.038088 -0.012399 0.102918 -0.164933 0.295393 4C 2dyz 0.011103 0.097975 0.027080 -0.000891 -0.001700 -0.000869 4C 2dx2y2 0.007971 -0.042160 0.126107 0.030755 -0.082102 0.046857 4C 2dxy 0.007045 0.009878 0.070794 0.096210 -0.123901 0.197751 4C 1f0 -0.022222 0.045014 -0.038993 0.040199 -0.050421 0.011113 4C 1f+1 -0.070641 0.157225 -0.139084 -0.039773 0.006916 0.013425 4C 1f-1 -0.000545 -0.017104 -0.008167 -0.010748 0.014372 0.006254 4C 1f+2 0.016615 -0.038303 0.037924 -0.104222 0.128612 -0.115887 4C 1f-2 0.063840 -0.175605 0.142260 -0.028710 0.081429 -0.062770 4C 1f+3 -0.100536 0.189949 -0.172999 -0.192574 0.180232 -0.257248 4C 1f-3 0.075708 -0.191170 0.157276 -0.122643 0.213717 -0.188021 5C 1s -0.000190 -0.003984 0.004892 0.000397 -0.000148 -0.000041 5C 2s -0.000439 -0.006802 0.008146 0.000698 0.000523 0.000082 5C 3s 0.008832 0.183966 -0.127688 -0.019063 -0.051813 -0.019923 5C 4s -0.013080 -0.718027 0.468614 0.056967 0.245707 0.076646 5C 5s -0.101026 0.489316 -0.030360 -0.000160 0.195560 -0.007207 5C 1pz 0.016901 0.016493 0.018800 0.104108 0.065663 0.068289 5C 1px -0.024402 -0.023212 -0.039711 -0.333460 -0.216989 -0.221329 5C 1py -0.012751 0.000428 -0.002032 -0.061628 -0.032792 -0.041387 5C 2pz 0.025413 0.307868 0.208253 0.554748 0.454276 0.470293 5C 2px 0.007871 -0.063943 -0.241408 -1.637488 -0.998488 -1.507721 5C 2py 0.146261 -0.005117 0.188132 -0.369584 -0.297765 -0.353482 5C 3pz 0.014899 -0.231018 0.004614 0.070722 0.095964 0.083295 5C 3px 0.049957 -0.142104 0.047770 -0.077481 -0.038243 -0.179302 5C 3py -0.117068 0.290093 -0.145551 -0.087915 -0.166196 -0.059226 5C 1dz2 0.030588 0.069159 0.089607 0.091195 0.053602 0.028859 5C 1dxz 0.009530 0.021415 0.026542 -0.114495 -0.031845 -0.047608 5C 1dyz -0.018356 -0.057230 -0.044234 -0.150153 -0.114190 -0.106962 5C 1dx2y2 0.019430 0.052193 0.012530 -0.205051 -0.120811 -0.155500 5C 1dxy 0.023682 0.045485 0.057541 0.336936 0.245846 0.276380 5C 2dz2 0.024508 0.125454 0.037885 0.034765 0.011029 0.056329 5C 2dxz 0.044364 0.055063 0.013563 -0.079274 -0.085811 -0.120130 5C 2dyz -0.023970 0.037825 -0.102597 -0.093312 -0.055262 -0.118638 5C 2dx2y2 -0.004242 -0.010887 0.030435 -0.089020 -0.005951 -0.135667 5C 2dxy -0.038393 0.036062 0.030663 0.225593 0.124466 0.269422 5C 1f0 -0.042750 -0.123591 -0.112964 -0.179863 -0.158341 -0.159255 5C 1f+1 -0.078315 -0.182302 -0.163439 0.156604 0.066642 0.185930 5C 1f-1 -0.025438 -0.071368 -0.064938 0.019761 0.009534 0.038146 5C 1f+2 0.084480 0.182642 0.198137 0.160472 0.146307 0.105883 5C 1f-2 -0.008990 -0.021333 -0.002670 0.092725 0.053163 0.071862 5C 1f+3 0.009085 0.039073 0.035916 0.131502 0.048830 0.055708 5C 1f-3 -0.072885 -0.180467 -0.162253 0.079511 0.016964 0.067163 6C 1s 0.000166 0.003984 -0.004905 0.000450 -0.000120 -0.000003 6C 2s 0.000427 0.006811 -0.008174 0.000755 0.000558 -0.000110 6C 3s -0.010549 -0.184555 0.128571 -0.017242 -0.051688 0.018464 6C 4s 0.022422 0.720133 -0.472817 0.049141 0.244973 -0.069710 6C 5s 0.107547 -0.491272 0.027514 0.004378 0.195136 0.011481 6C 1pz 0.019372 0.016827 0.017588 -0.103191 -0.066952 0.066669 6C 1px -0.031518 -0.024109 -0.036811 0.332100 0.222878 -0.217752 6C 1py -0.014522 -0.000031 -0.001388 0.062061 0.034197 -0.041350 6C 2pz 0.032726 0.306564 0.204432 -0.547818 -0.465152 0.456340 6C 2px -0.023716 -0.067223 -0.228633 1.628496 1.044122 -1.492105 6C 2py 0.145631 -0.004156 0.187795 0.365078 0.310816 -0.351524 6C 3pz 0.013938 -0.229954 0.002888 -0.067244 -0.099940 0.087762 6C 3px 0.046903 -0.139205 0.047404 0.074801 0.050459 -0.174428 6C 3py -0.114830 0.288177 -0.143374 0.083180 0.166794 -0.066017 6C 1dz2 -0.032855 -0.069414 -0.088462 0.091151 0.054061 -0.027747 6C 1dxz -0.007172 -0.020468 -0.027423 -0.114075 -0.033758 0.048709 6C 1dyz 0.021187 0.057111 0.042857 -0.149091 -0.116524 0.103816 6C 1dx2y2 -0.015567 -0.051668 -0.013777 -0.204793 -0.126373 0.155381 6C 1dxy -0.030697 -0.046122 -0.054751 0.334993 0.252813 -0.270667 6C 2dz2 -0.026407 -0.125954 -0.037167 0.035822 0.012527 -0.054441 6C 2dxz -0.044674 -0.054351 -0.013741 -0.076558 -0.089171 0.118455 6C 2dyz 0.025438 -0.037347 0.101807 -0.092106 -0.057691 0.117067 6C 2dx2y2 0.008488 0.012142 -0.031625 -0.091045 -0.011593 0.138116 6C 2dxy 0.036644 -0.035862 -0.029719 0.222967 0.132775 -0.267602 6C 1f0 -0.046476 -0.123935 -0.112127 0.178666 0.161676 -0.153589 6C 1f+1 -0.075191 -0.180585 -0.162848 -0.155657 -0.074274 0.188135 6C 1f-1 -0.025472 -0.071626 -0.065020 -0.019582 -0.010959 0.039067 6C 1f+2 0.088560 0.182734 0.196415 -0.159771 -0.147032 0.099292 6C 1f-2 -0.007175 -0.019950 -0.002139 -0.091837 -0.055966 0.071475 6C 1f+3 0.013261 0.041233 0.035441 -0.131676 -0.050865 0.055777 6C 1f-3 -0.072043 -0.179400 -0.161913 -0.078494 -0.020248 0.070368 7C 1s 0.001591 -0.004926 -0.004528 -0.000293 0.000721 0.001081 7C 2s 0.002705 -0.008346 -0.007647 -0.000550 0.000763 0.001966 7C 3s -0.003863 0.121615 0.200400 -0.022618 0.039089 -0.003719 7C 4s -0.043237 -0.435879 -0.786226 0.121094 -0.228612 -0.035002 7C 5s 0.273142 0.068728 0.395631 -0.011914 -0.209429 -0.058139 7C 1pz 0.002572 -0.000303 -0.004338 0.081774 -0.095618 -0.089691 7C 1px 0.033890 -0.011501 0.015406 -0.249235 0.270834 0.271177 7C 1py 0.009068 0.006253 -0.007582 -0.049223 0.052931 0.055231 7C 2pz -0.020171 -0.248735 0.005681 0.323624 -0.362868 -0.518373 7C 2px 0.057270 -0.174390 0.152839 -1.193639 1.444877 1.820328 7C 2py -0.121511 0.102289 -0.199999 -0.256154 0.424672 0.419172 7C 3pz 0.162625 0.192211 0.239174 0.036467 0.105439 -0.073214 7C 3px -0.006944 0.056990 0.012915 -0.097752 0.121616 0.133800 7C 3py 0.143061 0.034703 0.193573 -0.015864 0.090016 0.000091 7C 1dz2 -0.020738 0.073877 -0.066693 -0.150757 0.191166 0.204500 7C 1dxz -0.030205 0.033284 -0.054991 0.264237 -0.284460 -0.330187 7C 1dyz 0.017101 -0.032664 0.040330 0.019834 -0.036536 -0.050521 7C 1dx2y2 -0.034096 0.060266 -0.026158 0.046370 -0.032320 -0.077501 7C 1dxy -0.016327 0.032266 -0.017095 0.134334 -0.156956 -0.119221 7C 2dz2 -0.045964 0.035197 -0.035209 -0.079057 0.146989 0.212908 7C 2dxz -0.018108 0.039630 0.010872 0.091742 -0.142992 -0.298433 7C 2dyz -0.010049 -0.097709 -0.026960 -0.001184 -0.001331 -0.000175 7C 2dx2y2 -0.010824 0.041050 -0.123269 0.035189 -0.085546 -0.054400 7C 2dxy -0.008736 -0.008666 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-0.004453 33O 2s -0.000881 -0.000778 -0.001524 0.019756 -0.022053 -0.019974 33O 3s 0.010944 0.006907 0.014460 -0.292433 0.328681 0.333388 33O 4s -0.026909 -0.012164 0.011222 0.749260 -0.856588 -0.981612 33O 5s 0.013036 0.148178 0.092423 0.399625 -0.442315 -0.633829 33O 1pz 0.017458 -0.032208 0.017087 -0.058948 0.071929 0.092485 33O 1px 0.003543 -0.018407 0.005735 0.069736 -0.082474 -0.085618 33O 1py -0.014403 0.034863 -0.039926 -0.028518 0.036303 0.056354 33O 2pz -0.070957 0.134493 -0.072243 0.386548 -0.445812 -0.594134 33O 2px -0.020858 0.074104 -0.042698 -0.396935 0.472511 0.571831 33O 2py 0.061610 -0.156905 0.165677 0.144588 -0.191992 -0.269098 33O 3pz -0.027428 0.061554 0.149634 0.207421 -0.144182 -0.232110 33O 3px 0.013226 -0.110566 -0.131194 -0.166608 0.182253 0.414067 33O 3py -0.020036 0.016286 0.019259 -0.006403 -0.043572 0.030042 33O 1dz2 -0.066197 0.157082 -0.151050 0.005688 0.035663 0.035785 33O 1dxz -0.008170 0.028094 0.008451 -0.073170 0.066539 0.053815 33O 1dyz 0.049281 -0.119411 0.078676 0.061840 -0.100792 -0.097849 33O 1dx2y2 -0.018647 0.031732 -0.043094 0.077771 -0.101134 -0.136633 33O 1dxy -0.038421 0.106135 -0.079002 -0.011674 0.065530 0.102323 33O 2dz2 -0.020460 0.042738 -0.026370 0.072590 -0.064370 -0.067838 33O 2dxz 0.018954 -0.032233 0.019305 -0.171925 0.196009 0.241560 33O 2dyz 0.012469 -0.028999 0.033617 0.048402 -0.065230 -0.067073 33O 2dx2y2 0.010850 -0.029979 0.027021 0.060347 -0.067565 -0.088024 33O 2dxy -0.021249 0.054165 -0.049748 -0.062444 0.079768 0.080146 33O 1f0 -0.091546 0.227864 -0.162409 -0.039459 0.108779 0.079410 33O 1f+1 0.061161 -0.131238 0.126592 -0.139573 0.117116 0.084374 33O 1f-1 0.017700 -0.053531 0.057800 0.077928 -0.117722 -0.118233 33O 1f+2 -0.031184 0.021632 -0.069733 0.185981 -0.194364 -0.211053 33O 1f-2 -0.068609 0.182721 -0.156003 -0.126889 0.201447 0.206914 33O 1f+3 -0.034297 0.039075 -0.061725 0.100021 -0.088514 -0.124355 33O 1f-3 -0.035362 0.095860 -0.079059 -0.068238 0.104909 0.154013 34O 1s -0.000216 -0.000089 -0.001161 0.006513 0.004626 -0.003501 34O 2s -0.000983 -0.000916 -0.004503 0.026662 0.018418 -0.015986 34O 3s 0.016621 0.028381 0.065071 -0.402655 -0.266703 0.270731 34O 4s -0.052062 -0.128062 -0.161904 1.061451 0.677409 -0.808780 34O 5s 0.025355 -0.206688 -0.000908 0.597421 0.253955 -0.453537 34O 1pz 0.019531 0.046327 0.031746 -0.012845 -0.028602 0.022742 34O 1px 0.012106 0.018641 0.021643 -0.127636 -0.088986 0.101391 34O 1py 0.006567 0.014840 0.028822 0.036267 0.010293 -0.045630 34O 2pz -0.085151 -0.193192 -0.147726 0.074414 0.118699 -0.090116 34O 2px -0.055775 -0.137061 -0.139311 0.788487 0.494444 -0.662764 34O 2py -0.024908 -0.056685 -0.099597 -0.244493 -0.099883 0.251517 34O 3pz 0.002040 0.029086 0.000503 -0.003353 -0.012882 0.052490 34O 3px -0.013676 -0.170686 0.108588 0.314269 0.178124 -0.409287 34O 3py 0.030889 0.036373 -0.034008 -0.036886 -0.113287 0.012147 34O 1dz2 -0.029564 -0.078597 -0.044346 -0.118693 -0.070231 0.117897 34O 1dxz -0.065583 -0.144171 -0.146363 0.041758 0.062446 -0.043897 34O 1dyz 0.028535 0.061806 0.073301 -0.065447 -0.041221 0.016922 34O 1dx2y2 -0.044361 -0.092145 -0.115055 0.113418 0.087534 -0.074192 34O 1dxy -0.036022 -0.087000 -0.053017 -0.012664 0.015045 -0.016317 34O 2dz2 0.017328 0.042942 0.037242 -0.133614 -0.088113 0.099827 34O 2dxz -0.028209 -0.067191 -0.060818 0.048120 0.050058 -0.020556 34O 2dyz 0.002406 0.012639 0.006772 0.003046 -0.005316 -0.001420 34O 2dx2y2 -0.016751 -0.037469 -0.036628 0.195921 0.126386 -0.167821 34O 2dxy -0.009661 -0.022075 -0.028337 -0.169340 -0.092582 0.128386 34O 1f0 0.061854 0.157879 0.134671 -0.059193 -0.092390 0.061887 34O 1f+1 -0.008643 -0.063992 -0.021534 -0.263428 -0.182850 0.223169 34O 1f-1 0.026106 0.070313 0.064434 0.079208 0.036274 -0.064689 34O 1f+2 -0.060916 -0.155646 -0.142646 0.046727 0.085368 -0.034543 34O 1f-2 0.060041 0.138991 0.124092 -0.075594 -0.096522 0.040799 34O 1f+3 0.088544 0.157695 0.209410 -0.210342 -0.172095 0.129118 34O 1f-3 0.017883 0.061353 0.042642 0.184356 0.095022 -0.092709 35O 1s -0.000550 -0.000839 0.000272 -0.005126 0.005736 0.004809 35O 2s -0.001239 -0.002975 0.001363 -0.020721 0.023597 0.021371 35O 3s 0.004334 0.038430 -0.030015 0.311107 -0.363610 -0.356323 35O 4s -0.002410 -0.095411 0.131613 -0.822415 0.991233 1.057330 35O 5s 0.016399 0.086684 0.203950 -0.503612 0.725278 0.712759 35O 1pz -0.000545 -0.029168 0.008776 0.009892 -0.023124 -0.033287 35O 1px -0.007345 -0.008826 0.007837 0.077034 -0.094404 -0.102324 35O 1py -0.029996 0.033500 -0.038201 0.062538 -0.052147 -0.087673 35O 2pz -0.002509 0.110575 -0.036671 -0.110111 0.170342 0.206481 35O 2px 0.029890 0.023298 0.016035 -0.503908 0.638235 0.720894 35O 2py 0.126419 -0.164738 0.188445 -0.357610 0.360555 0.516332 35O 3pz -0.063098 -0.001548 0.022858 -0.063864 0.003205 -0.054220 35O 3px -0.039308 0.094223 0.170049 -0.271548 0.381578 0.455439 35O 3py -0.072639 0.039762 0.089978 -0.087309 0.164505 0.139815 35O 1dz2 -0.044596 0.110528 -0.086032 0.030681 -0.009809 -0.014997 35O 1dxz -0.053193 0.093692 -0.092503 0.025835 -0.023804 -0.048507 35O 1dyz 0.017872 -0.045395 0.018240 -0.035581 0.032806 -0.009265 35O 1dx2y2 -0.063691 0.132519 -0.121756 -0.039285 0.065977 0.016468 35O 1dxy 0.035648 -0.078371 0.039524 -0.108982 0.131379 0.191413 35O 2dz2 -0.006275 -0.005187 -0.000938 0.093374 -0.117550 -0.141387 35O 2dxz -0.005380 0.028522 -0.011130 -0.093313 0.120999 0.108286 35O 2dyz -0.008362 0.020900 -0.003360 -0.041403 0.053101 0.055697 35O 2dx2y2 -0.010916 0.036225 -0.024715 -0.070288 0.101782 0.107971 35O 2dxy 0.039124 -0.063185 0.074248 -0.169718 0.181752 0.212314 35O 1f0 0.006033 -0.022926 0.014399 0.040550 -0.034562 0.000842 35O 1f+1 -0.068390 0.137747 -0.083560 0.105556 -0.089580 -0.108000 35O 1f-1 -0.051290 0.114553 -0.076640 0.076918 -0.064147 -0.080313 35O 1f+2 -0.064802 0.163332 -0.140366 -0.007162 0.061169 0.012138 35O 1f-2 0.003492 0.009473 0.004928 -0.083810 0.086678 0.068393 35O 1f+3 0.103463 -0.210772 0.205344 -0.038123 -0.014305 0.088215 35O 1f-3 -0.025240 0.011650 0.021444 0.259298 -0.295410 -0.342640 660 661 662 663 664 665 6.07027 6.07592 6.09401 6.09905 6.09991 6.10114 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000087 0.004029 0.000202 -0.003416 0.000169 -0.000206 0Cu 2s 0.000150 0.007077 0.000350 -0.005913 0.000296 -0.000291 0Cu 3s 0.001445 0.067435 0.003377 -0.057023 0.002826 -0.003326 0Cu 4s -0.002966 -0.131173 -0.006565 0.110079 -0.005682 0.005940 0Cu 5s 0.017613 0.166367 0.015529 -0.177912 0.015736 -0.011571 0Cu 6s -0.016200 -0.066497 -0.007589 0.019881 -0.008286 0.001792 0Cu 1pz -0.000187 -0.002740 -0.000595 0.001299 0.000303 0.000030 0Cu 1px 0.000069 0.006697 -0.000077 -0.004785 0.000675 0.000471 0Cu 1py 0.000188 0.001296 0.000336 -0.000895 0.000444 -0.000336 0Cu 2pz 0.000700 0.011852 0.002622 -0.005501 -0.001355 -0.000447 0Cu 2px -0.000363 -0.028607 0.000368 0.020454 -0.002819 -0.002112 0Cu 2py -0.000792 -0.005545 -0.001499 0.003697 -0.002200 0.001427 0Cu 3pz -0.001121 -0.027854 -0.006590 0.012138 0.004185 0.002107 0Cu 3px 0.001208 0.064389 -0.001207 -0.046027 0.006393 0.005381 0Cu 3py 0.001711 0.012669 0.003824 -0.007327 0.006107 -0.003929 0Cu 1dz2 -0.021640 0.005003 0.006533 -0.001757 0.001834 -0.004015 0Cu 1dxz -0.005298 0.005224 0.000999 -0.004395 0.001717 0.010727 0Cu 1dyz 0.012914 0.004377 0.015348 0.000560 -0.004464 0.001596 0Cu 1dx2y2 -0.013162 -0.005775 0.002639 0.005908 -0.003161 0.004050 0Cu 1dxy -0.001029 -0.002946 0.006218 0.004658 0.008512 0.001759 0Cu 2dz2 0.056848 -0.013907 -0.018116 0.005214 -0.004363 0.008988 0Cu 2dxz 0.015150 -0.014471 -0.002982 0.012082 -0.004745 -0.025761 0Cu 2dyz -0.034164 -0.011281 -0.038430 -0.001208 0.011221 -0.003320 0Cu 2dx2y2 0.034958 0.016713 -0.007543 -0.016644 0.006923 -0.009874 0Cu 2dxy 0.002618 0.008659 -0.016075 -0.012516 -0.019888 -0.003620 0Cu 3dz2 -0.089576 0.027310 0.023479 -0.016033 0.000348 -0.010516 0Cu 3dxz -0.025115 0.030466 0.007969 -0.025281 0.016002 0.035379 0Cu 3dyz 0.062190 0.013879 0.028252 -0.002960 -0.014397 0.004108 0Cu 3dx2y2 -0.052976 -0.039406 0.011403 0.037590 -0.004348 0.015353 0Cu 3dxy -0.001687 -0.024615 0.014511 0.024690 0.026306 -0.006090 0Cu 4pz 0.004649 0.081219 0.022685 -0.038420 -0.100703 0.055602 0Cu 4px -0.009067 -0.149374 0.005630 0.107709 -0.057425 -0.011620 0Cu 4py -0.001117 -0.027098 -0.013160 0.010375 0.033459 0.100219 0Cu 4dz2 -0.078194 0.274132 0.076284 -0.164122 0.010237 -0.056207 0Cu 4dxz 0.029145 0.389071 -0.021622 -0.267693 0.044834 0.090926 0Cu 4dyz 0.014464 0.109937 0.346433 0.001588 -0.082052 0.003581 0Cu 4dx2y2 -0.049474 -0.575606 -0.008639 0.402407 -0.078479 0.039922 0Cu 4dxy -0.026647 -0.177222 0.108279 0.164873 0.033619 0.014379 0Cu 1f0 -0.001296 -0.001820 -0.001965 0.000188 0.001018 0.003475 0Cu 1f+1 0.001514 0.002642 0.001199 0.001167 -0.002172 0.006606 0Cu 1f-1 0.003490 -0.003080 -0.002427 -0.001730 -0.001495 0.005150 0Cu 1f+2 0.001284 -0.003179 -0.001045 0.001410 0.003234 -0.002744 0Cu 1f-2 -0.006392 -0.001315 0.006482 -0.000079 0.003809 0.000428 0Cu 1f+3 -0.004615 0.000929 -0.001327 0.001601 -0.005236 0.002801 0Cu 1f-3 0.000939 0.000422 -0.005941 -0.001868 0.005089 0.004757 1Cu 1s -0.000070 -0.004059 -0.000171 0.003435 -0.000516 -0.000126 1Cu 2s -0.000123 -0.007126 -0.000298 0.005945 -0.000893 -0.000152 1Cu 3s -0.001178 -0.067921 -0.002863 0.057334 -0.008612 -0.001993 1Cu 4s 0.002098 0.132123 0.005591 -0.110721 0.016447 0.003344 1Cu 5s 0.011460 -0.169551 -0.010395 0.185624 -0.020593 -0.007477 1Cu 6s -0.012681 0.066901 0.006549 -0.021187 -0.002543 0.000901 1Cu 1pz 0.000103 -0.002761 -0.000605 0.001240 -0.000574 0.000021 1Cu 1px 0.000188 0.006671 -0.000079 -0.004807 0.000285 -0.000605 1Cu 1py -0.000129 0.001311 0.000346 -0.000966 -0.000220 0.000315 1Cu 2pz -0.000350 0.011927 0.002663 -0.005252 0.002506 0.000228 1Cu 2px -0.000739 -0.028495 0.000379 0.020536 -0.001283 0.002690 1Cu 2py 0.000538 -0.005621 -0.001546 0.004059 0.001260 -0.001348 1Cu 3pz 0.000402 -0.027971 -0.006680 0.011454 -0.006714 -0.001624 1Cu 3px 0.001314 0.064130 -0.001249 -0.046220 0.002850 -0.006696 1Cu 3py -0.001106 0.012913 0.003958 -0.008395 -0.004128 0.003805 1Cu 1dz2 -0.021891 -0.004082 -0.006114 0.002334 0.001400 -0.003904 1Cu 1dxz -0.005397 -0.005412 -0.000810 0.004387 0.000899 0.010906 1Cu 1dyz 0.012722 -0.005068 -0.015463 -0.001325 -0.004223 0.001702 1Cu 1dx2y2 -0.012966 0.006211 -0.002417 -0.006416 -0.001866 0.003897 1Cu 1dxy -0.000969 0.002659 -0.006283 -0.003146 0.009317 0.001663 1Cu 2dz2 0.057444 0.011609 0.016972 -0.006619 -0.003106 0.008678 1Cu 2dxz 0.015456 0.014859 0.002487 -0.012166 -0.002455 -0.026255 1Cu 2dyz -0.033870 0.013238 0.038696 0.003055 0.010677 -0.003575 1Cu 2dx2y2 0.034378 -0.017880 0.006961 0.017709 0.003340 -0.009453 1Cu 2dxy 0.002348 -0.007910 0.016219 0.008928 -0.022103 -0.003352 1Cu 3dz2 -0.090144 -0.024299 -0.021003 0.017154 -0.003191 -0.010029 1Cu 3dxz -0.025921 -0.031378 -0.007320 0.026982 0.010872 0.036522 1Cu 3dyz 0.063182 -0.018464 -0.027449 0.001064 -0.014793 0.004214 1Cu 3dx2y2 -0.051559 0.041446 -0.010379 -0.037992 0.003395 0.014443 1Cu 3dxy -0.000385 0.022962 -0.014429 -0.019385 0.030955 -0.006781 1Cu 4pz -0.004008 0.080840 0.021593 -0.019886 0.106427 -0.056882 1Cu 4px 0.002724 -0.148250 0.006128 0.116875 0.034869 0.014885 1Cu 4py -0.000662 -0.028113 -0.014348 0.007226 -0.036797 -0.100270 1Cu 4dz2 -0.087941 -0.268082 -0.078776 0.166657 -0.023576 -0.052175 1Cu 4dxz 0.015648 -0.393327 0.023796 0.271315 -0.009975 0.097867 1Cu 4dyz 0.013539 -0.107694 -0.356750 -0.016393 -0.081135 0.006384 1Cu 4dx2y2 -0.027544 0.576301 0.005490 -0.414411 0.006489 0.029467 1Cu 4dxy -0.018873 0.177830 -0.113250 -0.158777 0.065331 0.011622 1Cu 1f0 0.001247 -0.001871 -0.002188 0.000132 -0.001032 -0.003471 1Cu 1f+1 -0.001490 0.002769 0.001286 0.001828 0.001954 -0.006674 1Cu 1f-1 -0.003786 -0.002829 -0.002420 -0.001272 0.001496 -0.005152 1Cu 1f+2 -0.001275 -0.003163 -0.000860 0.000916 -0.003306 0.002815 1Cu 1f-2 0.006360 -0.001729 0.006447 -0.000835 -0.004017 -0.000472 1Cu 1f+3 0.004505 0.000845 -0.001463 0.002600 0.004959 -0.002777 1Cu 1f-3 -0.000939 0.000595 -0.006094 -0.002558 -0.004917 -0.004772 2C 1s 0.001656 0.000106 -0.000022 0.000016 -0.000112 -0.000119 2C 2s 0.000992 -0.000065 -0.000061 -0.000045 -0.000015 -0.000057 2C 3s 0.035800 0.013788 -0.001862 0.001727 -0.003547 -0.003226 2C 4s -0.103612 -0.058358 0.003958 -0.016140 0.015178 0.013995 2C 5s 0.354617 0.002220 0.038777 0.050446 0.020617 -0.063221 2C 1pz 0.000054 -0.001609 0.006640 0.006124 -0.007871 -0.001363 2C 1px 0.010781 0.012653 -0.021260 -0.019058 0.021280 0.003423 2C 1py -0.018838 0.002467 -0.005531 -0.004201 0.007169 0.002462 2C 2pz 0.060423 0.027908 -0.073117 -0.087264 0.087059 0.025092 2C 2px -0.104062 -0.169621 0.200152 0.218090 -0.219478 -0.053434 2C 2py 0.217118 -0.031351 0.051817 0.040731 -0.075462 -0.026387 2C 3pz 0.067406 -0.048985 -0.013923 0.005938 0.043791 0.003761 2C 3px 0.012013 0.122793 0.063407 0.001173 -0.094568 -0.050188 2C 3py 0.000431 0.028653 0.023846 0.013783 -0.018343 -0.015407 2C 1dz2 0.026539 -0.007676 0.016330 0.014443 -0.019252 -0.003449 2C 1dxz 0.028699 0.015241 -0.024467 -0.024799 0.026121 0.001406 2C 1dyz -0.021252 -0.007804 0.001225 0.003148 0.000696 0.001758 2C 1dx2y2 0.009663 -0.006595 0.002161 0.004546 -0.002397 -0.000692 2C 1dxy 0.002225 0.024381 -0.023119 -0.027211 0.025141 0.002261 2C 2dz2 0.060381 -0.012526 -0.056069 -0.049193 0.076302 0.021459 2C 2dxz 0.044688 0.023810 0.078576 0.054145 -0.109027 -0.036618 2C 2dyz 0.015088 -0.024866 0.044290 0.046895 -0.060480 -0.008810 2C 2dx2y2 -0.091658 -0.032148 0.061974 0.071598 -0.075621 -0.010407 2C 2dxy -0.024429 0.044795 -0.056069 -0.080719 0.079161 0.005513 2C 1f0 0.013615 -0.050338 0.007413 0.016694 0.008352 0.004716 2C 1f+1 0.019033 0.045637 -0.001974 -0.012410 -0.011383 -0.006160 2C 1f-1 -0.016536 0.010093 0.017583 0.019970 -0.034563 -0.003976 2C 1f+2 0.031781 0.029962 -0.000598 -0.004889 -0.012761 -0.006154 2C 1f-2 -0.025040 0.002752 -0.036978 -0.050213 0.065825 0.008892 2C 1f+3 0.043473 -0.016141 -0.034066 -0.040130 0.062473 0.006723 2C 1f-3 -0.058411 -0.012598 -0.007498 -0.004531 0.017394 0.006106 3C 1s -0.001694 -0.000413 -0.000131 0.000157 0.000098 0.000030 3C 2s -0.001028 -0.000196 -0.000192 0.000046 0.000094 -0.000051 3C 3s -0.037218 -0.016991 0.002052 0.012186 0.002263 -0.002292 3C 4s 0.117102 0.065031 -0.025079 -0.048748 -0.008242 0.003549 3C 5s -0.351327 -0.029335 0.016140 0.003785 -0.086578 0.034206 3C 1pz 0.017189 -0.004163 -0.008520 0.006500 -0.000763 -0.009554 3C 1px 0.012218 0.018305 0.023723 -0.015717 -0.000711 0.019121 3C 1py 0.005060 0.005404 0.003183 -0.004054 -0.000868 0.002736 3C 2pz -0.191986 0.042446 0.071733 -0.076689 0.005334 0.098143 3C 2px -0.148699 -0.226244 -0.238781 0.196443 0.023680 -0.202110 3C 2py 0.001922 -0.053248 0.000045 0.039417 0.000810 -0.016728 3C 3pz 0.000110 -0.045335 0.038950 -0.013993 -0.034394 0.047491 3C 3px -0.005386 0.125400 -0.067352 -0.003115 0.039478 -0.087363 3C 3py 0.063727 0.017162 -0.010196 -0.003500 0.024128 -0.016670 3C 1dz2 0.018069 -0.017216 -0.014103 0.013466 -0.002961 -0.013457 3C 1dxz 0.011414 0.026209 0.017348 -0.017153 0.001901 0.014005 3C 1dyz -0.019384 0.007060 0.014242 -0.009232 0.001650 0.013306 3C 1dx2y2 0.035236 0.022247 0.020412 -0.016325 -0.000655 0.013713 3C 1dxy -0.004761 -0.017337 -0.025773 0.019506 -0.000304 -0.023389 3C 2dz2 -0.040231 -0.056932 -0.045792 0.055622 -0.002221 -0.041638 3C 2dxz -0.052973 0.035359 0.073884 -0.080314 0.005050 0.085929 3C 2dyz -0.005726 -0.007750 -0.025325 0.024232 0.006999 -0.035301 3C 2dx2y2 0.085949 0.047569 0.004634 -0.016147 0.007338 -0.010330 3C 2dxy 0.045202 0.010507 0.127768 -0.082544 -0.028976 0.133013 3C 1f0 0.018449 0.028806 -0.024714 0.022260 0.005595 -0.041167 3C 1f+1 0.062697 -0.014655 0.024323 -0.020684 -0.009946 0.031245 3C 1f-1 -0.009053 -0.010734 0.029510 -0.029437 -0.004572 0.041342 3C 1f+2 -0.036260 0.004917 0.036448 -0.036472 0.000980 0.045611 3C 1f-2 -0.022744 0.002053 -0.030486 0.034372 0.005154 -0.041473 3C 1f+3 0.023699 0.075585 0.002138 -0.011360 0.011467 -0.019126 3C 1f-3 0.031391 0.041436 0.017746 -0.023845 0.004235 0.009244 4C 1s -0.001172 0.000347 0.000534 0.000722 -0.000181 0.000062 4C 2s -0.001810 0.000478 0.000882 0.001272 -0.000333 0.000082 4C 3s -0.034031 -0.025077 0.006360 -0.004982 -0.004247 0.002269 4C 4s 0.173018 0.122292 -0.055889 -0.020173 0.038065 -0.010919 4C 5s -0.068390 -0.010915 -0.021311 -0.004701 0.066644 0.024526 4C 1pz -0.022813 -0.066213 0.046898 0.060322 -0.045795 -0.011723 4C 1px 0.060327 0.206875 -0.148771 -0.192241 0.146932 0.035919 4C 1py -0.000958 0.040371 -0.029847 -0.038368 0.029268 0.007578 4C 2pz 0.201916 -0.330098 0.309609 0.304599 -0.267172 -0.022968 4C 2px 0.421479 1.027675 -1.001555 -1.012793 0.795982 0.030591 4C 2py -0.071845 0.200909 -0.226154 -0.227966 0.193924 0.024359 4C 3pz 0.104524 0.065848 0.063212 -0.013031 0.047318 -0.078035 4C 3px 0.029750 -0.296331 -0.125622 0.165457 0.056771 0.138650 4C 3py 0.163594 -0.075206 -0.012812 0.054483 0.045809 -0.000260 4C 1dz2 0.063531 -0.143690 0.059265 0.072360 -0.020855 -0.012207 4C 1dxz 0.094327 0.243900 -0.100486 -0.124688 0.031179 0.009103 4C 1dyz -0.046993 0.040888 0.053703 0.059949 -0.108772 -0.016272 4C 1dx2y2 0.060717 0.070012 0.064707 0.066546 -0.141685 -0.027736 4C 1dxy 0.064743 0.052545 -0.241304 -0.270866 0.346671 0.063816 4C 2dz2 -0.057487 -0.114088 0.076011 0.083461 -0.028162 0.041746 4C 2dxz -0.025300 0.167147 -0.113475 -0.118511 0.049542 -0.065958 4C 2dyz -0.025900 0.017273 0.008357 0.006160 -0.008203 0.000309 4C 2dx2y2 0.082096 0.034043 -0.005706 -0.017356 0.001310 -0.002302 4C 2dxy 0.041573 0.115891 -0.121107 -0.095747 0.071226 -0.058620 4C 1f0 -0.031347 -0.003538 -0.149934 -0.168490 0.240856 0.038463 4C 1f+1 -0.176670 0.010551 0.125276 0.143534 -0.199492 -0.020388 4C 1f-1 0.000970 0.025358 0.094735 0.090507 -0.147258 -0.022542 4C 1f+2 0.024590 -0.064567 0.143901 0.156741 -0.185696 -0.027744 4C 1f-2 0.172064 -0.078088 -0.061511 -0.046135 0.108967 0.009266 4C 1f+3 -0.216851 -0.215232 -0.029986 -0.011333 0.156290 0.040757 4C 1f-3 0.161563 -0.118370 0.061717 0.060509 -0.022575 -0.008829 5C 1s 0.000487 -0.000221 0.001147 -0.000317 -0.000348 0.001369 5C 2s 0.000614 -0.000559 0.001907 -0.000414 -0.000608 0.002046 5C 3s 0.028531 0.019720 -0.007366 -0.018734 0.005775 0.009257 5C 4s -0.105569 -0.069249 -0.013657 0.100471 -0.022030 -0.107978 5C 5s 0.072714 0.016356 -0.027801 -0.007995 -0.036403 -0.018595 5C 1pz -0.007396 -0.085781 -0.052141 0.053836 -0.000132 -0.040265 5C 1px 0.066898 0.270176 0.166490 -0.169932 -0.000737 0.124954 5C 1py 0.008537 0.050104 0.034035 -0.034472 -0.001090 0.028309 5C 2pz 0.058809 -0.429031 -0.388519 0.268797 -0.065374 -0.272662 5C 2px 0.332901 1.408272 1.086753 -0.814147 0.173638 0.675215 5C 2py 0.348372 0.311077 0.269280 -0.174741 0.017548 0.156367 5C 3pz -0.149388 0.093586 -0.045182 -0.065777 -0.001083 -0.008937 5C 3px -0.055418 -0.267195 0.119679 0.179573 -0.178697 0.075661 5C 3py 0.105456 -0.060462 0.022173 0.055829 0.064800 -0.009314 5C 1dz2 0.068872 -0.022937 -0.149507 0.136194 0.012222 -0.179530 5C 1dxz 0.068301 0.023196 0.244350 -0.219544 -0.037319 0.289956 5C 1dyz -0.014580 0.119534 0.086319 -0.076592 0.004151 0.067289 5C 1dx2y2 0.108808 0.168153 0.117679 -0.110607 -0.001031 0.081569 5C 1dxy -0.047710 -0.325655 -0.063936 0.059137 -0.032219 0.033828 5C 2dz2 0.014899 -0.053276 -0.047261 0.012978 -0.030570 -0.007611 5C 2dxz 0.069529 0.108869 0.106878 -0.058501 0.049506 0.058905 5C 2dyz 0.007608 0.110773 0.056215 -0.047324 0.047517 0.022272 5C 2dx2y2 -0.045356 0.128658 0.075044 -0.044697 0.059685 0.016254 5C 2dxy -0.065722 -0.244386 -0.133334 0.086513 -0.090882 -0.029458 5C 1f0 -0.068244 0.188427 -0.036622 0.037243 0.041710 -0.109731 5C 1f+1 -0.229899 -0.198203 0.038646 -0.036458 -0.021307 0.134997 5C 1f-1 -0.079095 -0.066304 0.089118 -0.066444 -0.012639 0.127642 5C 1f+2 0.159502 -0.148592 -0.013167 0.022568 -0.033625 0.018851 5C 1f-2 -0.046732 -0.035549 -0.161988 0.126042 0.010899 -0.172849 5C 1f+3 -0.005049 -0.046006 -0.248038 0.219123 0.018636 -0.280347 5C 1f-3 -0.210511 -0.072680 -0.102284 0.103937 0.015740 -0.098353 6C 1s 0.000498 0.000254 -0.001118 0.000238 -0.000418 0.001365 6C 2s 0.000641 0.000611 -0.001873 0.000300 -0.000712 0.002059 6C 3s 0.027666 -0.020711 0.008110 0.016528 0.003398 0.008652 6C 4s -0.102325 0.072283 0.007959 -0.089835 -0.005949 -0.106061 6C 5s 0.074414 -0.012616 0.008643 -0.004641 -0.042189 -0.017362 6C 1pz 0.002508 -0.085465 -0.051662 0.051688 -0.010144 0.042224 6C 1px -0.051677 0.272975 0.165518 -0.162981 0.032955 -0.131060 6C 1py -0.005812 0.050740 0.034282 -0.033239 0.007604 -0.029820 6C 2pz -0.084461 -0.425885 -0.377653 0.265674 0.012637 0.280492 6C 2px -0.256475 1.421554 1.085663 -0.809985 -0.015374 -0.709160 6C 2py -0.331756 0.326811 0.268532 -0.169643 0.017984 -0.163619 6C 3pz 0.153700 0.087947 -0.026820 -0.064237 0.011782 0.007271 6C 3px 0.045036 -0.269600 0.130090 0.210686 0.137081 -0.071712 6C 3py -0.109234 -0.056741 -0.006858 0.040058 -0.069763 0.008238 6C 1dz2 0.072660 0.020246 0.145347 -0.126192 0.036449 -0.183911 6C 1dxz 0.063639 -0.024855 -0.242285 0.201239 -0.076608 0.299205 6C 1dyz -0.021396 -0.118763 -0.085720 0.074166 -0.010557 0.070574 6C 1dx2y2 0.099675 -0.173415 -0.118091 0.105394 -0.021782 0.085337 6C 1dxy -0.031567 0.327641 0.064566 -0.064655 -0.018997 0.031762 6C 2dz2 0.018193 0.052761 0.048640 -0.018895 -0.026678 -0.009507 6C 2dxz 0.063492 -0.111606 -0.104424 0.063146 0.036948 0.060314 6C 2dyz 0.002262 -0.110064 -0.055859 0.053227 0.038194 0.024166 6C 2dx2y2 -0.050995 -0.129080 -0.078865 0.054619 0.050301 0.018815 6C 2dxy -0.054023 0.246648 0.131713 -0.099427 -0.071422 -0.032304 6C 1f0 0.077606 0.185701 -0.036792 0.025742 -0.046465 0.110823 6C 1f+1 0.221533 -0.207801 0.032879 -0.029020 0.026475 -0.136409 6C 1f-1 0.078141 -0.069712 0.085902 -0.059404 0.023834 -0.130059 6C 1f+2 -0.168034 -0.142232 -0.009538 0.028405 0.028408 -0.019427 6C 1f-2 0.041825 -0.036923 -0.160739 0.116865 -0.033470 0.178294 6C 1f+3 -0.002219 -0.045775 -0.244348 0.203876 -0.058124 0.288681 6C 1f-3 0.206448 -0.080335 -0.105584 0.096406 -0.034946 0.103747 7C 1s -0.001102 -0.000246 -0.000531 -0.000731 -0.000103 0.000071 7C 2s -0.001672 -0.000341 -0.000845 -0.001272 -0.000164 0.000109 7C 3s -0.035189 0.028400 -0.009721 0.000702 -0.006372 0.000798 7C 4s 0.174141 -0.138225 0.069923 0.038781 0.039615 -0.005373 7C 5s -0.064565 0.017972 0.040750 0.009657 0.067396 0.032409 7C 1pz 0.022302 -0.070676 0.047080 0.067716 0.033045 0.013031 7C 1px -0.057948 0.216589 -0.147136 -0.213124 -0.106504 -0.039618 7C 1py 0.001466 0.042235 -0.029194 -0.042019 -0.020801 -0.008202 7C 2pz -0.205057 -0.324571 0.302034 0.337596 0.200428 0.026813 7C 2px -0.407748 1.084436 -0.990237 -1.130013 -0.578666 -0.047738 7C 2py 0.073655 0.215267 -0.238836 -0.269410 -0.152751 -0.031288 7C 3pz -0.101469 0.081257 0.034243 -0.028421 -0.039028 0.079771 7C 3px -0.037622 -0.288872 -0.131394 0.156381 -0.089084 -0.133746 7C 3py -0.164634 -0.062057 -0.032522 0.039087 -0.055737 0.002861 7C 1dz2 0.066322 0.145658 -0.060380 -0.074169 -0.005484 -0.013717 7C 1dxz 0.089554 -0.254207 0.098793 0.126900 0.003637 0.011061 7C 1dyz -0.049833 -0.039194 -0.052210 -0.077195 -0.096686 -0.017544 7C 1dx2y2 0.056327 -0.071734 -0.067047 -0.092700 -0.130621 -0.029980 7C 1dxy 0.068643 -0.062448 0.238714 0.325449 0.291027 0.069255 7C 2dz2 -0.054573 0.123764 -0.077716 -0.089917 -0.009249 0.040052 7C 2dxz -0.030075 -0.164051 0.108526 0.122858 0.023269 -0.064996 7C 2dyz -0.027123 -0.014820 -0.009767 -0.010619 -0.009615 -0.000186 7C 2dx2y2 0.081528 -0.042683 0.012275 0.024463 0.002634 0.000205 7C 2dxy 0.041128 -0.121822 0.122746 0.110356 0.052183 -0.056546 7C 1f0 0.027211 -0.000919 -0.149389 -0.207510 -0.206656 -0.042074 7C 1f+1 0.179553 0.000858 0.121758 0.175297 0.170094 0.023073 7C 1f-1 0.002498 0.023566 0.094849 0.115511 0.130163 0.024660 7C 1f+2 -0.021573 -0.067557 0.143948 0.187225 0.154537 0.031072 7C 1f-2 -0.175946 -0.072149 -0.057150 -0.063050 -0.099113 -0.009575 7C 1f+3 0.210810 -0.225134 -0.034964 -0.041038 -0.157078 -0.042358 7C 1f-3 -0.162715 -0.117819 0.065543 0.063942 0.009066 0.010233 8C 1s -0.001690 0.000457 0.000141 -0.000120 0.000116 0.000032 8C 2s -0.001022 0.000218 0.000175 -0.000031 0.000095 -0.000053 8C 3s -0.037063 0.017619 -0.000332 -0.010037 0.003808 -0.002058 8C 4s 0.117044 -0.065914 0.015650 0.040565 -0.013358 0.003326 8C 5s -0.354349 0.038820 -0.034653 -0.016689 -0.076335 0.032177 8C 1pz -0.017608 -0.003643 -0.008143 0.006162 -0.000293 0.009615 8C 1px -0.010958 0.018697 0.023632 -0.014816 0.003664 -0.019906 8C 1py -0.004731 0.005489 0.003525 -0.003669 0.001507 -0.002951 8C 2pz 0.196036 0.036695 0.069079 -0.072715 0.006771 -0.099278 8C 2px 0.133670 -0.230972 -0.237017 0.183198 -0.060868 0.210586 8C 2py -0.004078 -0.052320 -0.005510 0.038055 -0.006853 0.020067 8C 3pz -0.001378 -0.044705 0.040323 -0.005057 0.034488 -0.046030 8C 3px 0.010213 0.126564 -0.064563 -0.011844 -0.037628 0.089193 8C 3py -0.063687 0.019681 -0.015845 -0.007182 -0.021135 0.017507 8C 1dz2 0.019038 0.016426 0.013394 -0.013224 -0.000413 -0.013707 8C 1dxz 0.010278 -0.026935 -0.017684 0.016955 -0.001369 0.014854 8C 1dyz -0.020122 -0.006587 -0.013554 0.009185 -0.000100 0.013676 8C 1dx2y2 0.033975 -0.023223 -0.020687 0.015391 -0.003790 0.014452 8C 1dxy -0.003222 0.017320 0.025642 -0.018480 0.003222 -0.024246 8C 2dz2 -0.037643 0.056514 0.045456 -0.053102 0.008343 -0.043574 8C 2dxz -0.054253 -0.036223 -0.073599 0.078493 -0.009805 0.089420 8C 2dyz -0.005179 0.006184 0.024343 -0.019659 0.010501 -0.034844 8C 2dx2y2 0.084004 -0.048751 -0.002776 0.014992 0.003695 -0.012392 8C 2dxy 0.044120 -0.012267 -0.126160 0.072469 -0.043565 0.136614 8C 1f0 -0.018286 0.029448 -0.023904 0.019719 -0.009123 0.041941 8C 1f+1 -0.062875 -0.013338 0.024900 -0.017031 0.013360 -0.032066 8C 1f-1 0.008984 -0.011159 0.028574 -0.026776 0.009661 -0.042107 8C 1f+2 0.037963 0.003215 0.035161 -0.035045 0.005841 -0.047207 8C 1f-2 0.022964 0.001733 -0.030561 0.031386 -0.011334 0.042847 8C 1f+3 -0.020108 0.076098 0.002692 -0.013211 -0.008791 0.018992 8C 1f-3 -0.029401 0.043174 0.018293 -0.024191 0.000504 -0.010338 9C 1s 0.001634 -0.000219 0.000047 -0.000000 -0.000090 -0.000095 9C 2s 0.000985 -0.000031 0.000105 0.000059 -0.000014 -0.000018 9C 3s 0.035368 -0.015127 0.001252 -0.001212 -0.001919 -0.003230 9C 4s -0.101767 0.058029 0.001993 0.018630 0.008622 0.014378 9C 5s 0.349444 -0.029284 -0.019812 -0.033164 0.027084 -0.075093 9C 1pz -0.000043 -0.001900 0.006970 0.007553 0.006780 0.001406 9C 1px -0.011033 0.014128 -0.020772 -0.022202 -0.016948 -0.003723 9C 1py 0.018545 0.001511 -0.006150 -0.005830 -0.007021 -0.002720 9C 2pz -0.062300 0.039768 -0.082403 -0.110663 -0.076066 -0.028675 9C 2px 0.106198 -0.184020 0.193736 0.247770 0.168939 0.056290 9C 2py -0.213940 -0.015546 0.055991 0.054166 0.073551 0.028047 9C 3pz -0.068683 -0.044186 -0.019809 -0.006556 -0.046656 -0.002656 9C 3px -0.007584 0.120781 0.060662 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-0.371798 -0.543353 -0.251111 0.014024 35O 1pz -0.014911 -0.000123 0.040985 0.040416 0.040322 0.005724 35O 1px 0.008071 -0.068599 0.067635 0.090960 0.055658 0.009804 35O 1py 0.045964 -0.062985 0.018222 0.010188 -0.019938 -0.012540 35O 2pz 0.037727 0.069580 -0.206361 -0.228072 -0.191635 -0.028258 35O 2px -0.111333 0.456580 -0.441752 -0.549043 -0.316009 -0.027766 35O 2py -0.238609 0.359461 -0.159793 -0.154761 0.025416 0.046799 35O 3pz 0.023508 -0.078320 0.022261 0.120378 0.037265 -0.086931 35O 3px -0.101424 0.195431 -0.263146 -0.165257 -0.101446 -0.058524 35O 3py -0.084957 -0.013999 -0.068531 -0.051517 -0.073726 -0.107222 35O 1dz2 0.052760 -0.005630 0.066881 0.060791 0.051298 0.010871 35O 1dxz 0.077828 -0.047087 -0.075754 -0.102743 -0.119847 -0.025487 35O 1dyz -0.016354 0.003005 -0.080750 -0.102093 -0.100001 -0.013130 35O 1dx2y2 0.079157 -0.019765 -0.140326 -0.169604 -0.186075 -0.038748 35O 1dxy -0.080154 0.153783 0.082014 0.083228 0.158129 0.028095 35O 2dz2 0.042385 -0.089155 0.054248 0.071312 0.028807 0.002927 35O 2dxz 0.008624 0.077687 -0.078874 -0.106244 -0.070097 -0.018307 35O 2dyz -0.006721 0.043173 -0.020565 -0.038107 -0.017538 -0.009606 35O 2dx2y2 0.027266 0.053644 -0.084708 -0.096772 -0.068709 -0.015126 35O 2dxy -0.097874 0.151935 -0.109752 -0.129296 -0.051258 -0.006523 35O 1f0 0.013213 0.007702 0.138029 0.189020 0.193793 0.042380 35O 1f+1 0.165308 -0.078853 0.102477 0.143456 0.093584 0.015779 35O 1f-1 0.119585 -0.095856 -0.020806 -0.003143 -0.057426 -0.012043 35O 1f+2 0.172722 0.000916 -0.067429 -0.096749 -0.098545 -0.028325 35O 1f-2 -0.018082 0.043811 -0.116946 -0.163824 -0.145925 -0.042160 35O 1f+3 -0.208439 0.115503 0.205206 0.264476 0.326140 0.078270 35O 1f-3 0.014351 -0.263559 0.053734 0.074516 -0.056774 0.008663 666 667 668 669 670 671 6.25494 6.25878 6.32695 6.33140 6.35233 6.35930 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000849 -0.001463 0.000213 -0.000202 0.000511 -0.001217 0Cu 2s 0.001411 -0.001791 0.000391 -0.000132 0.000949 -0.003426 0Cu 3s 0.014095 -0.023223 0.003588 -0.003030 0.008631 -0.022581 0Cu 4s -0.026590 0.035745 -0.007009 0.003208 -0.017250 0.058669 0Cu 5s 0.066148 -0.035139 0.018669 0.012530 0.041938 -0.819770 0Cu 6s 0.147798 -0.168710 -0.001057 -0.041330 0.014218 0.083936 0Cu 1pz 0.001442 -0.001088 -0.000404 -0.000421 0.000128 -0.000456 0Cu 1px -0.003914 0.002299 0.000001 0.000723 0.000018 0.000139 0Cu 1py 0.002798 -0.003653 -0.000143 -0.001003 0.000030 0.000759 0Cu 2pz -0.006425 0.004810 0.002482 0.001655 -0.000531 0.002075 0Cu 2px 0.017530 -0.010184 0.000244 -0.003109 -0.000083 -0.000711 0Cu 2py -0.011982 0.016158 0.000494 0.003642 -0.000009 -0.003282 0Cu 3pz 0.016792 -0.011864 -0.005075 -0.004938 0.001138 -0.004738 0Cu 3px -0.046120 0.025006 -0.000062 0.007280 0.000225 0.000798 0Cu 3py 0.028500 -0.039731 -0.002298 -0.009738 -0.000314 0.007231 0Cu 1dz2 -0.005425 0.009844 0.000666 0.001075 0.000022 -0.002341 0Cu 1dxz -0.010041 0.013328 -0.004623 0.005119 0.000045 -0.007263 0Cu 1dyz 0.004689 0.001287 -0.003150 0.000601 -0.000489 -0.000683 0Cu 1dx2y2 0.013714 -0.018731 -0.003224 -0.008141 0.000181 0.006067 0Cu 1dxy -0.011841 0.006815 -0.000071 0.007436 -0.000924 0.000550 0Cu 2dz2 0.013154 -0.025580 -0.003238 -0.001906 -0.000353 0.002852 0Cu 2dxz 0.026157 -0.035246 0.015133 -0.014542 -0.000441 0.013778 0Cu 2dyz -0.011153 -0.005475 0.009164 -0.001385 0.001405 0.001254 0Cu 2dx2y2 -0.037249 0.051148 0.010151 0.023147 0.000016 -0.009594 0Cu 2dxy 0.027755 -0.014604 -0.000410 -0.022089 0.003205 0.000386 0Cu 3dz2 -0.017360 0.048619 0.018680 -0.002184 0.004430 0.017594 0Cu 3dxz -0.049061 0.069141 -0.048385 0.035388 0.003259 0.011667 0Cu 3dyz 0.016626 0.019157 -0.023410 -0.002144 0.000035 0.002774 0Cu 3dx2y2 0.078929 -0.105562 -0.029894 -0.051785 -0.004286 -0.027003 0Cu 3dxy -0.020023 -0.005493 0.005298 0.057346 -0.009888 -0.012812 0Cu 4pz -0.073903 0.065535 0.048390 0.024737 -0.002103 -0.084017 0Cu 4px 0.171484 -0.113917 0.009855 -0.018900 -0.001450 0.212473 0Cu 4py -0.192006 0.234377 0.013031 0.013764 0.010388 0.008962 0Cu 4dz2 -0.137437 0.186852 0.059914 0.049695 0.001386 -0.253864 0Cu 4dxz -0.092709 0.140331 -0.039186 0.041796 0.017733 -0.377524 0Cu 4dyz 0.011127 0.035239 0.040335 -0.007641 -0.016027 -0.039980 0Cu 4dx2y2 -0.005696 -0.051055 -0.015908 -0.000935 -0.030648 0.499036 0Cu 4dxy -0.223319 0.177859 0.019558 0.105545 -0.027475 0.128542 0Cu 1f0 0.001678 0.001604 0.024325 0.024995 -0.001489 -0.015307 0Cu 1f+1 -0.005857 -0.004219 -0.003353 0.005443 -0.000475 0.014697 0Cu 1f-1 -0.009707 -0.003444 -0.025476 0.049427 -0.004507 0.000554 0Cu 1f+2 -0.012527 -0.003413 0.045369 -0.001882 -0.000318 0.024153 0Cu 1f-2 -0.007275 -0.004510 0.014080 0.030178 -0.003175 0.008266 0Cu 1f+3 -0.007286 -0.001608 -0.028587 -0.009688 0.000214 0.026068 0Cu 1f-3 -0.004180 -0.007465 0.004557 0.001979 0.000551 0.015401 1Cu 1s 0.000780 0.001485 -0.000213 0.000204 -0.000516 -0.001203 1Cu 2s 0.001322 0.001831 -0.000397 0.000139 -0.000995 -0.003402 1Cu 3s 0.012998 0.023595 -0.003602 0.003061 -0.008772 -0.022336 1Cu 4s -0.024845 -0.036492 0.007092 -0.003326 0.018033 0.058231 1Cu 5s 0.064430 0.038442 -0.021584 -0.009788 -0.064815 -0.817993 1Cu 6s 0.140955 0.173752 0.002478 0.040751 -0.010760 0.083275 1Cu 1pz -0.001353 -0.001104 -0.000386 -0.000489 0.000148 0.000414 1Cu 1px 0.003844 0.002468 0.000014 0.000702 0.000037 -0.000163 1Cu 1py -0.002647 -0.003748 -0.000139 -0.001007 0.000001 -0.000768 1Cu 2pz 0.006031 0.004901 0.002406 0.001934 -0.000623 -0.001897 1Cu 2px -0.017218 -0.010937 0.000191 -0.003021 -0.000156 0.000816 1Cu 2py 0.011314 0.016559 0.000487 0.003659 0.000114 0.003313 1Cu 3pz -0.015857 -0.012221 -0.004914 -0.005487 0.001366 0.004323 1Cu 3px 0.045333 0.026951 0.000076 0.007100 0.000382 -0.001042 1Cu 3py -0.026831 -0.040657 -0.002323 -0.009757 -0.000553 -0.007279 1Cu 1dz2 -0.005229 -0.010201 -0.000668 -0.001154 -0.000083 -0.002285 1Cu 1dxz -0.009426 -0.013517 0.004584 -0.004969 -0.000327 -0.007425 1Cu 1dyz 0.004504 -0.001109 0.003202 -0.000690 0.000439 -0.000747 1Cu 1dx2y2 0.013046 0.019388 0.003266 0.008152 0.000060 0.006080 1Cu 1dxy -0.011633 -0.007272 -0.000077 -0.007455 0.000916 0.000474 1Cu 2dz2 0.012624 0.026449 0.003214 0.002119 0.000440 0.002755 1Cu 2dxz 0.024595 0.035800 -0.015053 0.014218 0.000994 0.014192 1Cu 2dyz -0.010739 0.005047 -0.009317 0.001636 -0.001313 0.001508 1Cu 2dx2y2 -0.035383 -0.052890 -0.010257 -0.023181 -0.000375 -0.009650 1Cu 2dxy 0.027337 0.015672 0.000734 0.022140 -0.003105 0.000657 1Cu 3dz2 -0.015872 -0.049615 -0.018543 0.001782 -0.004046 0.017606 1Cu 3dxz -0.046549 -0.070685 0.048241 -0.035258 -0.003067 0.010957 1Cu 3dyz 0.016537 -0.018158 0.023627 0.001665 0.000038 0.002111 1Cu 3dx2y2 0.074863 0.108998 0.030152 0.051928 0.003343 -0.026752 1Cu 3dxy -0.020402 0.004826 -0.005639 -0.057373 0.009285 -0.013544 1Cu 4pz 0.069084 0.066980 0.047349 0.024702 0.000395 0.086010 1Cu 4px -0.167918 -0.121017 0.008399 -0.018156 -0.007593 -0.211244 1Cu 4py 0.182046 0.240765 0.012263 0.014300 0.010009 -0.009358 1Cu 4dz2 -0.133527 -0.195011 -0.061194 -0.049355 -0.009269 -0.254664 1Cu 4dxz -0.084914 -0.141153 0.036704 -0.039504 -0.029288 -0.380431 1Cu 4dyz 0.003082 -0.041990 -0.038955 0.005897 0.014473 -0.042868 1Cu 4dx2y2 -0.006998 0.051190 0.018347 -0.000567 0.045392 0.498993 1Cu 4dxy -0.219384 -0.188941 -0.021271 -0.106128 0.030874 0.127324 1Cu 1f0 -0.001805 0.001508 0.024256 0.025274 -0.001179 0.015415 1Cu 1f+1 0.006040 -0.003970 -0.003383 0.005650 -0.000970 -0.014676 1Cu 1f-1 0.009877 -0.003129 -0.025769 0.049116 -0.004472 -0.000054 1Cu 1f+2 0.012432 -0.002888 0.045267 -0.001373 -0.001178 -0.024357 1Cu 1f-2 0.007419 -0.004234 0.013829 0.030168 -0.003501 -0.008262 1Cu 1f+3 0.007367 -0.001297 -0.028695 -0.009758 -0.000679 -0.025917 1Cu 1f-3 0.004430 -0.007250 0.004740 0.002054 -0.000080 -0.015560 2C 1s 0.000872 -0.000742 -0.001345 0.000406 -0.000114 -0.001860 2C 2s 0.001235 -0.001813 -0.005455 0.004725 -0.000554 -0.005394 2C 3s 0.012850 0.024459 0.134372 -0.129534 0.009278 0.052878 2C 4s -0.099349 -0.112921 -0.676001 0.643045 -0.039286 -0.206244 2C 5s 0.120948 -0.090634 0.583982 -0.506351 0.044469 0.392452 2C 1pz 0.000044 0.009687 0.025973 -0.037104 0.002830 0.025502 2C 1px -0.002079 -0.000305 0.001406 -0.008687 0.003221 0.003357 2C 1py -0.005639 0.007614 0.032296 -0.016364 0.001775 0.017849 2C 2pz -0.068294 -0.070968 -0.313733 0.339115 -0.024479 -0.091172 2C 2px 0.026766 0.010652 -0.023151 0.071745 -0.005075 0.009214 2C 2py 0.028362 -0.070494 -0.366370 0.172755 0.001883 -0.080166 2C 3pz 0.028712 -0.034043 0.048671 -0.078750 0.007781 0.049909 2C 3px 0.009171 -0.006833 -0.001951 -0.016237 0.000904 0.004572 2C 3py -0.018693 -0.006560 0.095707 -0.032212 0.002731 0.060902 2C 1dz2 -0.002391 -0.001058 -0.004610 -0.012704 0.000856 0.015154 2C 1dxz 0.003288 0.002316 -0.003846 -0.009499 0.005253 0.009947 2C 1dyz -0.004561 0.004014 0.006627 0.000135 0.000203 0.016609 2C 1dx2y2 0.002520 -0.004259 -0.005848 0.005400 -0.000191 -0.009797 2C 1dxy -0.001189 -0.000492 0.000098 0.003428 0.000983 0.000945 2C 2dz2 -0.017661 -0.039430 -0.101756 0.108553 0.004940 -0.058136 2C 2dxz 0.026807 -0.018851 -0.081174 0.064021 -0.017752 -0.040168 2C 2dyz -0.014503 -0.007134 -0.105614 0.078450 -0.012526 -0.002738 2C 2dx2y2 -0.003984 0.018002 0.086059 -0.024902 -0.011666 0.023209 2C 2dxy -0.004197 0.015775 0.008767 0.024076 0.005200 0.007806 2C 1f0 -0.007675 -0.005999 0.000571 -0.001316 0.013954 0.005067 2C 1f+1 0.000234 0.011953 0.011976 -0.010949 -0.010495 0.023361 2C 1f-1 -0.004747 -0.003807 -0.030166 0.031902 -0.015532 -0.011641 2C 1f+2 0.007855 -0.006160 -0.003033 0.000604 -0.007864 -0.012453 2C 1f-2 -0.001510 0.003592 -0.011617 0.021676 0.016455 -0.006750 2C 1f+3 0.006098 -0.006124 -0.010258 -0.001958 0.023523 -0.003900 2C 1f-3 -0.010012 0.012419 0.019993 -0.005060 0.005467 0.018463 3C 1s 0.000246 0.000518 -0.000586 -0.001251 0.000177 -0.002038 3C 2s 0.000461 0.001992 -0.005010 -0.005037 0.000598 -0.005659 3C 3s 0.022523 -0.045107 0.128887 0.124013 -0.013828 0.052612 3C 4s -0.142764 0.209942 -0.635393 -0.622029 0.063938 -0.199959 3C 5s -0.118927 0.041337 0.485405 0.565808 -0.045354 0.367760 3C 1pz 0.001895 -0.008612 0.014878 0.028039 -0.003909 0.018172 3C 1px 0.003093 -0.003091 0.013089 0.015456 0.000453 0.012468 3C 1py 0.002592 0.010820 -0.037863 -0.021985 0.002865 -0.024016 3C 2pz -0.073109 0.073997 -0.157459 -0.319106 0.021825 -0.095107 3C 2px -0.090601 0.045239 -0.126520 -0.171926 0.016202 -0.074034 3C 2py 0.060121 -0.070679 0.335118 0.275012 -0.035052 0.073169 3C 3pz -0.010702 -0.006521 0.028996 0.084808 -0.007943 0.062041 3C 3px -0.019448 -0.013094 0.025788 0.035043 -0.000464 0.034815 3C 3py 0.056475 -0.049675 -0.072728 -0.047828 0.002523 -0.034790 3C 1dz2 0.002655 -0.001919 -0.002000 0.006622 -0.000796 -0.000639 3C 1dxz -0.004949 0.001566 0.006156 0.004173 0.000403 0.008709 3C 1dyz 0.002279 0.002448 0.001721 -0.005833 0.000585 -0.014502 3C 1dx2y2 0.006726 0.008736 -0.014188 0.006549 0.002437 -0.015716 3C 1dxy 0.007480 -0.000698 -0.005376 -0.002745 -0.003033 -0.011029 3C 2dz2 -0.003175 -0.002625 0.041445 -0.007280 -0.005339 0.001688 3C 2dxz -0.024614 0.011229 -0.025382 -0.073069 0.017374 -0.017278 3C 2dyz 0.019081 -0.002434 0.063061 0.074832 -0.017814 -0.003665 3C 2dx2y2 0.014323 -0.041602 0.118561 0.125754 -0.008916 0.076356 3C 2dxy 0.039993 -0.011937 0.063600 0.073129 0.011590 0.025064 3C 1f0 0.004708 -0.011171 0.024656 0.025175 -0.019047 0.019791 3C 1f+1 0.000080 -0.002198 0.006784 0.021156 0.014014 0.018428 3C 1f-1 -0.002222 0.003985 -0.004488 0.002840 0.013000 -0.001734 3C 1f+2 -0.004122 -0.005511 0.028017 0.019673 0.011492 0.007180 3C 1f-2 0.009095 -0.000239 0.001791 -0.000444 -0.016775 -0.008663 3C 1f+3 -0.008695 -0.001414 -0.004671 -0.004478 -0.015875 0.011690 3C 1f-3 0.001422 0.014139 -0.012281 -0.005779 -0.000405 -0.020536 4C 1s -0.005878 0.012080 0.044540 -0.051450 0.005425 0.047886 4C 2s -0.008907 0.018358 0.068137 -0.078762 0.008093 0.071918 4C 3s 0.009729 -0.073413 -0.253667 0.280194 -0.021822 -0.064661 4C 4s 0.196888 -0.165485 -0.962507 1.222915 -0.156354 -1.948354 4C 5s -0.014439 0.069815 -0.130814 0.030235 0.000873 0.149712 4C 1pz 0.025977 -0.027743 -0.088789 0.115424 -0.013659 -0.108465 4C 1px -0.025220 0.003867 -0.013417 0.023271 -0.000792 -0.026661 4C 1py 0.010764 -0.016213 -0.062958 0.075082 -0.008087 -0.073020 4C 2pz 0.064582 -0.245290 -0.940642 0.870172 -0.108764 -0.820125 4C 2px -0.052609 0.028125 -0.217793 0.197802 0.084236 -0.156944 4C 2py -0.048633 -0.090688 -0.549513 0.695399 -0.043672 -0.584672 4C 3pz 0.113010 -0.121201 0.255040 -0.278312 0.029039 0.281253 4C 3px -0.057642 -0.067147 0.027319 -0.044209 -0.017782 0.009339 4C 3py 0.092048 -0.078176 0.108121 -0.215378 0.015225 0.169165 4C 1dz2 0.009085 0.011981 0.084718 -0.153459 0.022114 0.124293 4C 1dxz -0.039553 0.053564 0.178742 -0.224561 0.018261 0.211547 4C 1dyz 0.003900 -0.009189 -0.018471 0.049303 -0.017968 -0.047942 4C 1dx2y2 0.055549 -0.071812 -0.304721 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0.072941 6C 3s -0.002418 -0.083276 0.280578 0.244487 -0.030833 -0.070879 6C 4s 0.367564 -0.217907 1.241393 0.876677 -0.128240 -1.948668 6C 5s -0.199100 0.033757 0.023900 0.112215 -0.001922 0.149992 6C 1pz -0.002639 0.012185 -0.067505 -0.055830 0.007592 0.067906 6C 1px -0.039163 0.024539 -0.044761 -0.028702 0.005767 0.040006 6C 1py 0.023442 -0.025977 0.115710 0.083112 -0.011896 -0.110377 6C 2pz -0.047570 0.109864 -0.631613 -0.456687 0.046689 0.514920 6C 2px -0.048938 0.344986 -0.333476 -0.209558 0.065296 0.284786 6C 2py -0.031296 -0.182592 0.904620 0.900685 -0.103449 -0.841979 6C 3pz 0.183971 0.099568 0.179461 0.101660 0.007555 -0.128554 6C 3px 0.007376 0.122948 0.119837 0.121015 -0.042343 -0.100983 6C 3py -0.220003 -0.138134 -0.249827 -0.258403 0.010901 0.249171 6C 1dz2 -0.025138 0.056926 -0.181521 -0.177586 0.039680 0.201157 6C 1dxz -0.027646 0.035540 -0.211666 -0.193251 -0.000939 0.212823 6C 1dyz -0.020903 0.031992 -0.138430 -0.085850 0.012197 0.133554 6C 1dx2y2 0.075676 -0.091315 0.329678 0.228509 -0.035342 -0.299728 6C 1dxy -0.015903 -0.011631 0.109499 0.085589 -0.029426 -0.105643 6C 2dz2 -0.006361 0.030420 -0.157640 -0.041661 0.004608 0.177510 6C 2dxz -0.063954 0.018087 -0.213865 -0.156191 0.020948 0.159792 6C 2dyz -0.073861 -0.020631 0.025746 -0.006396 -0.001275 0.134182 6C 2dx2y2 -0.060210 -0.114334 0.242104 0.285431 -0.038425 -0.237879 6C 2dxy 0.033831 0.055610 0.145426 0.166594 -0.002061 -0.075414 6C 1f0 0.009405 -0.018448 0.085432 0.030310 -0.052028 -0.069824 6C 1f+1 0.054956 -0.067789 0.162546 0.048090 0.034409 -0.129528 6C 1f-1 0.012211 -0.005452 -0.001462 -0.012951 0.032199 0.010718 6C 1f+2 -0.026705 0.010714 -0.051440 0.026485 0.018596 0.025466 6C 1f-2 -0.034643 0.028653 -0.143935 -0.116455 -0.015362 0.160616 6C 1f+3 0.017655 -0.067475 0.155094 0.116900 -0.082177 -0.187049 6C 1f-3 -0.024246 0.031939 -0.148137 -0.186548 -0.000068 0.200352 7C 1s -0.005122 -0.012250 -0.044308 0.051307 -0.003795 0.048353 7C 2s -0.007756 -0.018629 -0.067796 0.078549 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0.073498 0.302542 -0.324800 0.039664 -0.329422 7C 1dxy -0.015876 0.036774 0.144837 -0.165348 -0.018844 -0.174785 7C 2dz2 -0.037495 0.009668 -0.223518 0.134080 0.017435 0.065595 7C 2dxz 0.055485 -0.046980 -0.199542 0.144302 -0.037820 0.190644 7C 2dyz 0.057038 -0.003994 -0.077067 0.111668 -0.008068 -0.053792 7C 2dx2y2 0.014539 0.067986 0.222378 -0.295092 0.011052 -0.279221 7C 2dxy 0.039422 -0.025581 0.088041 -0.116344 -0.007531 -0.139629 7C 1f0 0.027515 0.033782 0.089110 -0.067160 0.056491 -0.097040 7C 1f+1 0.026736 0.057174 0.193438 -0.158411 -0.038759 -0.213421 7C 1f-1 -0.004066 0.008894 0.026842 -0.041229 -0.030761 -0.054465 7C 1f+2 -0.032052 -0.055367 -0.136965 0.146701 -0.042997 0.178409 7C 1f-2 -0.000511 -0.019781 -0.029121 -0.033858 0.038995 -0.008952 7C 1f+3 0.034554 0.002293 0.017110 0.058930 0.047253 0.036649 7C 1f-3 -0.000642 0.018645 0.097003 -0.200332 0.031535 -0.181696 8C 1s 0.000253 -0.000509 0.000582 0.001259 -0.000249 -0.002025 8C 2s 0.000508 -0.001967 0.005016 0.005059 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0.007000 -0.008475 0.014288 -0.006545 -0.002899 -0.015753 8C 1dxy 0.007596 0.001020 0.005493 0.002647 0.002629 -0.011191 8C 2dz2 -0.003468 0.002745 -0.042029 0.007365 0.005281 0.002303 8C 2dxz -0.023813 -0.012285 0.025590 0.072924 -0.018482 -0.016375 8C 2dyz 0.019254 0.002642 -0.062631 -0.074665 0.016816 -0.004918 8C 2dx2y2 0.013541 0.041568 -0.118210 -0.126113 0.012488 0.075070 8C 2dxy 0.039624 0.014029 -0.064398 -0.074602 -0.010804 0.026117 8C 1f0 -0.004524 -0.011227 0.024574 0.025387 -0.019683 -0.019167 8C 1f+1 -0.000232 -0.002107 0.006834 0.021246 0.013308 -0.018653 8C 1f-1 0.002099 0.004148 -0.004622 0.002823 0.013038 0.001360 8C 1f+2 0.004465 -0.005380 0.028151 0.019667 0.011273 -0.007587 8C 1f-2 -0.008926 -0.000730 0.001985 -0.000455 -0.016399 0.009167 8C 1f+3 0.008666 -0.001062 -0.004510 -0.004363 -0.016223 -0.011240 8C 1f-3 -0.001880 0.014085 -0.012347 -0.005827 0.000285 0.020527 9C 1s 0.000821 0.000772 0.001331 -0.000412 0.000061 -0.001868 9C 2s 0.001106 0.001861 0.005422 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0.002639 0.004412 0.006082 -0.005020 -0.000250 -0.009684 9C 1dxy -0.001355 0.000412 -0.000470 -0.003677 -0.000703 0.000881 9C 2dz2 -0.020837 0.037420 0.098684 -0.107315 -0.008613 -0.056425 9C 2dxz 0.025416 0.020947 0.083531 -0.066146 0.013656 -0.044471 9C 2dyz -0.014658 0.006118 0.106750 -0.078476 0.014064 -0.003688 9C 2dx2y2 -0.002001 -0.017547 -0.084128 0.026264 0.012716 0.024130 9C 2dxy -0.003858 -0.015500 -0.008453 -0.026779 -0.003011 0.004752 9C 1f0 0.007756 -0.005910 0.000309 -0.001329 0.014106 -0.005551 9C 1f+1 -0.000750 0.011911 0.011962 -0.010798 -0.011378 -0.022896 9C 1f-1 0.005016 -0.003802 -0.029924 0.031607 -0.015097 0.012291 9C 1f+2 -0.007874 -0.006516 -0.002721 0.000086 -0.007173 0.012580 9C 1f-2 0.001482 0.003369 -0.011789 0.021658 0.016853 0.006488 9C 1f+3 -0.006082 -0.006310 -0.010425 -0.002291 0.023752 0.003171 9C 1f-3 0.008973 0.012234 0.019733 -0.005831 0.004644 -0.018744 10H 1s 0.006731 -0.007326 -0.017143 0.003277 -0.005571 -0.012477 10H 2s 0.015244 -0.029046 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0.093569 -0.062197 30O 3px 0.077508 0.074247 0.141109 0.144073 0.001630 0.117452 30O 3py 0.080996 0.067841 0.100536 0.065464 0.033426 0.022551 30O 1dz2 -0.028236 0.005634 0.022847 -0.085556 -0.199936 -0.002083 30O 1dxz -0.018743 0.000527 -0.027673 -0.203792 -0.213989 -0.109704 30O 1dyz 0.025179 0.057068 -0.186621 -0.046163 0.147836 -0.100883 30O 1dx2y2 0.021092 0.003658 -0.007778 -0.129294 -0.182429 -0.051201 30O 1dxy -0.061813 -0.035349 0.129263 0.007602 -0.111736 0.103776 30O 2dz2 0.039702 0.019049 -0.075488 0.038712 0.095156 -0.043183 30O 2dxz 0.024222 0.031457 -0.186840 -0.059329 0.157647 -0.159101 30O 2dyz -0.005012 -0.015618 -0.039752 -0.108475 -0.074527 -0.096050 30O 2dx2y2 -0.017334 -0.020480 0.055258 0.126070 0.093066 0.104533 30O 2dxy -0.009001 -0.030766 0.167712 0.176064 0.068821 0.176516 30O 1f0 -0.016924 -0.026396 0.131911 0.051657 -0.022288 0.102052 30O 1f+1 0.032271 0.010648 0.050215 0.070908 -0.057865 0.055110 30O 1f-1 0.041147 0.028316 -0.014071 0.078055 -0.010335 0.031461 30O 1f+2 0.000296 0.021988 -0.037115 -0.006556 0.034938 -0.052629 30O 1f-2 0.000800 0.037344 -0.242187 -0.210360 0.022987 -0.234979 30O 1f+3 -0.030794 -0.031409 0.167634 0.093099 0.007722 0.102413 30O 1f-3 0.014807 0.038057 -0.127709 -0.140614 -0.025472 -0.143212 31O 1s -0.000214 0.000164 -0.004617 -0.003670 0.000191 0.003863 31O 2s -0.001368 0.001397 -0.020710 -0.016633 0.001282 0.018558 31O 3s 0.038795 -0.038201 0.367316 0.296913 -0.028259 -0.354144 31O 4s -0.167463 0.100717 -1.081746 -0.887087 0.086375 1.066210 31O 5s 0.038770 0.038561 -0.195958 -0.226115 0.016887 0.503705 31O 1pz -0.001551 -0.002841 0.043005 0.044058 0.011380 -0.050677 31O 1px -0.006199 0.010106 -0.056872 -0.045041 0.006988 0.066720 31O 1py -0.005411 0.003009 -0.053338 -0.044360 0.016223 0.055018 31O 2pz -0.039290 0.043305 -0.354157 -0.327163 0.004434 0.404353 31O 2px 0.097101 -0.090521 0.512770 0.410922 -0.051365 -0.575991 31O 2py 0.071726 -0.053024 0.408881 0.337738 -0.056325 -0.431895 31O 3pz 0.164099 -0.163358 -0.078525 -0.118389 0.095771 0.058897 31O 3px -0.075506 0.067580 0.140972 0.144572 -0.004196 -0.117434 31O 3py -0.079836 0.062521 0.101404 0.065142 0.032348 -0.025613 31O 1dz2 -0.027864 -0.006785 -0.022638 0.086189 0.199961 -0.008714 31O 1dxz -0.019338 -0.000151 0.027735 0.204866 0.209626 -0.116088 31O 1dyz 0.026602 -0.055752 0.186960 0.046085 -0.150747 -0.096500 31O 1dx2y2 0.020934 -0.002203 0.008593 0.129919 0.179434 -0.056883 31O 1dxy -0.063065 0.032999 -0.129822 -0.007543 0.116055 0.100064 31O 2dz2 0.040694 -0.017843 0.076262 -0.038345 -0.096911 -0.041026 31O 2dxz 0.025175 -0.030434 0.186632 0.059180 -0.163311 -0.153491 31O 2dyz -0.005420 0.015437 0.039790 0.109224 0.070366 -0.098133 31O 2dx2y2 -0.017535 0.019103 -0.055249 -0.126359 -0.088581 0.106760 31O 2dxy -0.010263 0.030367 -0.168489 -0.177586 -0.062490 0.179529 31O 1f0 0.017922 -0.025923 0.132428 0.052227 -0.026269 -0.101885 31O 1f+1 -0.033431 0.010328 0.049494 0.070509 -0.059771 -0.052267 31O 1f-1 -0.042939 0.027378 -0.014777 0.077849 -0.011797 -0.029996 31O 1f+2 -0.000748 0.021604 -0.036717 -0.006209 0.036638 0.050823 31O 1f-2 -0.001217 0.036856 -0.242428 -0.211194 0.031986 0.234117 31O 1f+3 0.032004 -0.030536 0.168689 0.094177 0.003927 -0.103939 31O 1f-3 -0.015573 0.037261 -0.127707 -0.141338 -0.020107 0.143700 32O 1s -0.008343 -0.008352 -0.000531 -0.002842 0.000312 -0.000237 32O 2s -0.029633 -0.029403 -0.001910 -0.009868 0.001080 -0.000159 32O 3s 0.446051 0.438163 0.028248 0.144252 -0.015665 -0.009455 32O 4s -1.064187 -1.031787 -0.065850 -0.341606 0.040565 0.070133 32O 5s -0.129053 -0.179241 -0.005309 -0.037057 -0.024347 -0.285949 32O 1pz 0.021470 0.017539 -0.021363 0.012342 -0.001198 -0.005894 32O 1px -0.052114 -0.043723 -0.012950 -0.011662 0.002585 0.020297 32O 1py 0.070435 0.068933 0.008636 0.031108 -0.002589 0.009984 32O 2pz -0.142652 -0.128609 0.085599 -0.069932 0.007011 0.018295 32O 2px 0.344849 0.317625 0.059200 0.090988 -0.013038 -0.070013 32O 2py -0.435604 -0.427051 -0.038636 -0.157859 0.014066 -0.024621 32O 3pz 0.027391 0.023354 -0.043970 0.002821 0.005799 0.003944 32O 3px -0.123139 -0.124440 -0.018385 0.003694 -0.003078 -0.018284 32O 3py -0.124199 -0.124499 0.003580 -0.035932 0.003256 0.010800 32O 1dz2 -0.475165 -0.467161 -0.096648 -0.158288 0.014381 -0.056937 32O 1dxz -0.232377 -0.193512 0.069326 -0.109703 0.016631 0.139222 32O 1dyz -0.102138 -0.104666 0.113950 0.010144 -0.003236 0.039978 32O 1dx2y2 -0.263316 -0.332903 0.011607 -0.088317 -0.003522 -0.333690 32O 1dxy 0.342070 0.361263 0.004793 -0.064868 0.017015 -0.008771 32O 2dz2 0.127658 0.128571 0.070977 0.058225 -0.005483 0.046120 32O 2dxz 0.028178 0.008638 -0.070139 0.049021 -0.008478 -0.079975 32O 2dyz 0.004576 0.008764 -0.048382 -0.031047 0.004202 -0.027115 32O 2dx2y2 0.162070 0.200945 -0.015584 0.060081 0.001529 0.208867 32O 2dxy -0.040185 -0.056428 0.017061 0.084800 -0.015288 0.000425 32O 1f0 -0.148459 -0.141637 -0.004298 -0.038382 0.005463 0.029965 32O 1f+1 0.081879 0.076870 -0.019302 0.024391 -0.001841 -0.024885 32O 1f-1 -0.244119 -0.242846 0.008066 -0.062336 0.004049 -0.011058 32O 1f+2 0.125843 0.124523 0.036777 0.033057 -0.002719 -0.002682 32O 1f-2 -0.129970 -0.133223 -0.039615 -0.011593 0.001029 -0.015754 32O 1f+3 0.095711 0.100475 -0.006000 0.040596 -0.003181 0.015221 32O 1f-3 0.074571 0.067460 0.027788 0.030429 -0.004481 -0.019533 33O 1s -0.000939 -0.000862 -0.003526 0.004107 -0.000414 0.003667 33O 2s -0.003878 -0.004273 -0.016255 0.018807 -0.001981 0.017770 33O 3s 0.059576 0.082773 0.294616 -0.337710 0.036723 -0.343630 33O 4s -0.140113 -0.233650 -0.875121 0.993871 -0.115230 1.050168 33O 5s 0.019068 -0.267707 -0.224476 0.120168 -0.059403 0.477013 33O 1pz 0.017398 0.006172 0.051432 -0.068317 -0.001706 -0.063124 33O 1px -0.009202 -0.023625 -0.055099 0.057220 -0.013414 0.072373 33O 1py 0.001010 0.001462 0.014448 -0.006567 0.016432 -0.008649 33O 2pz -0.076225 -0.105621 -0.402610 0.477858 -0.043432 0.513807 33O 2px 0.057279 0.181494 0.477869 -0.511902 0.075428 -0.630932 33O 2py -0.003308 -0.021489 -0.075933 0.041832 -0.035660 0.057485 33O 3pz -0.072251 0.099785 -0.047728 0.114007 -0.042809 -0.006796 33O 3px 0.067470 -0.033056 0.123520 -0.140130 0.001671 -0.073804 33O 3py -0.066220 0.093489 -0.001745 0.031264 0.086850 -0.038370 33O 1dz2 0.003603 -0.005262 -0.133387 0.017854 -0.228468 0.066593 33O 1dxz 0.013217 0.068912 0.068536 -0.200428 -0.161885 -0.160220 33O 1dyz 0.010717 -0.043673 -0.048905 0.100797 0.080955 0.045268 33O 1dx2y2 -0.023363 0.028205 -0.122719 -0.036648 -0.253231 0.021019 33O 1dxy -0.003436 -0.012584 0.068941 -0.003040 0.073687 -0.058382 33O 2dz2 -0.002663 -0.003090 0.064786 0.042714 0.107189 -0.008423 33O 2dxz 0.039933 0.037573 0.212949 -0.173844 0.132422 -0.211538 33O 2dyz -0.009857 0.005323 -0.003004 -0.054952 -0.032499 -0.010015 33O 2dx2y2 -0.012205 -0.059640 -0.075884 0.187977 0.138646 0.173479 33O 2dxy 0.005572 0.025865 0.013323 -0.025998 -0.064220 -0.004600 33O 1f0 0.029877 0.046303 0.123423 -0.020174 0.017671 -0.076785 33O 1f+1 0.041178 0.033943 0.165279 -0.229112 0.062120 -0.172840 33O 1f-1 -0.009217 0.008584 -0.003802 -0.020655 0.007100 -0.017569 33O 1f+2 -0.040943 -0.058730 -0.181297 0.222342 -0.015881 0.212698 33O 1f-2 0.014157 0.028131 0.095626 -0.052518 -0.030550 -0.063450 33O 1f+3 -0.008128 -0.022754 -0.027819 0.085523 0.022905 0.077273 33O 1f-3 -0.007517 0.033618 0.073828 -0.074886 -0.038798 -0.057468 34O 1s -0.001200 0.001051 -0.004151 -0.003283 0.000502 0.003951 34O 2s -0.005010 0.005439 -0.019043 -0.014940 0.002342 0.018450 34O 3s 0.079829 -0.109323 0.343758 0.266993 -0.042684 -0.346726 34O 4s -0.197410 0.332839 -1.009322 -0.788186 0.126498 1.038006 34O 5s 0.086769 0.338883 -0.183475 -0.109555 0.054253 0.466393 34O 1pz 0.004037 0.009192 -0.000527 0.005774 -0.016392 0.005685 34O 1px 0.022676 -0.030690 0.084881 0.065724 -0.013171 -0.092814 34O 1py -0.004540 0.009120 -0.025675 -0.017639 -0.008980 0.019257 34O 2pz -0.006897 -0.039042 0.033167 -0.005269 0.029715 -0.050143 34O 2px -0.127798 0.284805 -0.701358 -0.538608 0.094839 0.780489 34O 2py 0.020396 -0.073258 0.156956 0.106896 0.002204 -0.142858 34O 3pz -0.026983 -0.033492 0.020000 0.000003 -0.090322 -0.025226 34O 3px -0.049749 0.031657 -0.146547 -0.119025 -0.012750 0.072414 34O 3py 0.127952 0.123426 0.034759 0.006508 -0.031428 0.031480 34O 1dz2 0.008834 -0.075377 -0.015448 0.125720 -0.348776 -0.064485 34O 1dxz 0.008126 0.015631 -0.028634 -0.038506 -0.015150 0.039341 34O 1dyz 0.000296 -0.016654 0.078088 0.007170 0.134900 -0.004270 34O 1dx2y2 -0.033117 0.012845 -0.153381 -0.054645 -0.177793 0.107238 34O 1dxy 0.003732 -0.033657 0.166908 0.085171 0.042357 -0.127121 34O 2dz2 0.034893 -0.021107 0.182322 0.050317 0.188079 -0.134846 34O 2dxz 0.006214 -0.025073 0.057261 0.012941 -0.016718 -0.054740 34O 2dyz -0.006538 0.013248 -0.070302 -0.009491 -0.073314 0.018895 34O 2dx2y2 -0.039511 0.086667 -0.183433 -0.194574 0.128184 0.227765 34O 2dxy 0.020769 -0.033980 0.026825 0.019667 -0.059241 -0.033270 34O 1f0 -0.005407 0.017352 -0.013952 0.036872 0.024379 0.015596 34O 1f+1 0.063374 -0.059280 0.210670 0.106933 0.025137 -0.164679 34O 1f-1 -0.020039 0.018140 -0.059357 -0.023025 0.002388 0.042154 34O 1f+2 -0.001619 -0.015747 -0.021367 -0.061182 -0.028538 0.019857 34O 1f-2 -0.003361 0.034936 -0.067852 -0.001960 0.006441 0.035320 34O 1f+3 0.036827 -0.060797 0.158995 0.191717 -0.027780 -0.191101 34O 1f-3 -0.038917 0.063810 -0.205478 -0.153615 0.069677 0.168485 35O 1s 0.000273 -0.000046 -0.003797 0.004568 -0.000048 0.004151 35O 2s 0.000556 -0.001192 -0.017088 0.020454 -0.000402 0.019256 35O 3s 0.005792 0.038884 0.304611 -0.361144 0.009212 -0.358033 35O 4s -0.061780 -0.124868 -0.906553 1.060968 -0.019637 1.061278 35O 5s -0.013563 -0.015540 -0.212619 0.219012 0.040489 0.487407 35O 1pz -0.000686 0.003905 0.012191 -0.014187 0.010657 -0.009464 35O 1px 0.000228 0.013849 0.064376 -0.077068 0.007136 -0.087742 35O 1py 0.006255 0.009001 0.034758 -0.040215 -0.015337 -0.040161 35O 2pz 0.003153 -0.017938 -0.068991 0.080860 -0.017414 0.064824 35O 2px -0.050714 -0.122007 -0.559731 0.658772 -0.021940 0.731269 35O 2py -0.047821 -0.069870 -0.275540 0.302409 0.027931 0.324811 35O 3pz 0.129917 0.095470 0.012828 0.047359 0.027268 0.016713 35O 3px 0.110369 0.078803 -0.154391 0.195954 0.036407 0.142396 35O 3py 0.028430 -0.027485 -0.085960 0.041319 -0.082839 0.038176 35O 1dz2 -0.019708 -0.016970 -0.062233 -0.124037 0.326681 -0.062606 35O 1dxz -0.028207 -0.004585 -0.083564 0.090990 0.062474 0.086432 35O 1dyz 0.031028 -0.010141 0.000066 0.124854 -0.202525 0.041712 35O 1dx2y2 0.012874 -0.017926 -0.073885 0.045361 0.125112 0.058750 35O 1dxy -0.044475 -0.054045 -0.181552 0.090965 0.126192 0.123727 35O 2dz2 0.024465 0.047825 0.194585 -0.095430 -0.184348 -0.146656 35O 2dxz 0.029463 0.008702 0.007450 0.024367 -0.022406 0.005512 35O 2dyz -0.009734 0.012598 -0.016132 -0.054538 0.124919 -0.009947 35O 2dx2y2 0.001681 -0.019805 -0.100660 0.183019 -0.061517 0.175668 35O 2dxy -0.003992 -0.021099 -0.102541 0.162320 -0.102568 0.157825 35O 1f0 -0.018762 -0.001165 0.078311 -0.103039 -0.022151 -0.075813 35O 1f+1 0.020223 0.050072 0.173508 -0.129669 -0.023859 -0.154986 35O 1f-1 0.024512 0.032028 0.108077 -0.082238 0.009404 -0.098100 35O 1f+2 0.026055 0.006100 -0.060129 0.142908 -0.007889 0.088589 35O 1f-2 0.015700 0.005076 -0.064669 0.060391 0.025017 0.052866 35O 1f+3 -0.052735 -0.017275 -0.021458 -0.056474 -0.038259 -0.050949 35O 1f-3 0.004656 0.042643 0.177228 -0.247300 0.057698 -0.222149 672 673 674 675 676 677 6.38446 6.40554 6.40871 6.42620 6.43367 6.43569 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000255 -0.000241 0.000206 0.000508 -0.000753 0.000068 0Cu 2s -0.000465 -0.000539 0.000362 0.000804 -0.001296 0.000147 0Cu 3s -0.004298 -0.004229 0.003448 0.008372 -0.012556 0.001183 0Cu 4s 0.008333 0.009389 -0.006957 -0.014349 0.023585 -0.003323 0Cu 5s -0.026388 -0.072725 0.072689 0.034501 -0.050548 0.145743 0Cu 6s -0.005916 0.009977 -0.044482 0.068373 -0.027970 -0.055992 0Cu 1pz 0.000984 0.010936 0.004751 -0.001877 -0.003944 0.007162 0Cu 1px 0.000294 0.004465 -0.001435 -0.001735 -0.001011 0.004113 0Cu 1py 0.000913 -0.003905 0.012718 0.002408 -0.001210 -0.005231 0Cu 2pz -0.004298 -0.047948 -0.020716 0.007794 0.016571 -0.031177 0Cu 2px -0.001319 -0.019615 0.006371 0.007472 0.004230 -0.018112 0Cu 2py -0.004076 0.017041 -0.055767 -0.010012 0.004982 0.022672 0Cu 3pz 0.008455 0.112271 0.047497 -0.015340 -0.034382 0.074760 0Cu 3px 0.002959 0.046167 -0.015613 -0.017411 -0.008457 0.045969 0Cu 3py 0.010171 -0.039015 0.131149 0.020367 -0.009217 -0.053234 0Cu 1dz2 0.004859 -0.017890 -0.006806 -0.034610 -0.001346 0.010090 0Cu 1dxz 0.007879 0.023643 0.007900 -0.006332 0.026674 -0.007672 0Cu 1dyz 0.025815 -0.000698 -0.010821 0.014399 -0.015228 0.005748 0Cu 1dx2y2 0.005302 0.011035 -0.007502 -0.006525 0.013383 -0.006407 0Cu 1dxy 0.013872 -0.009381 0.023927 -0.013794 0.003797 0.011309 0Cu 2dz2 -0.017129 0.044889 0.017003 0.095439 0.000408 -0.026974 0Cu 2dxz -0.018821 -0.058149 -0.019191 0.019855 -0.069972 0.017441 0Cu 2dyz -0.075851 0.005454 0.028359 -0.038727 0.040395 -0.016906 0Cu 2dx2y2 -0.014456 -0.025994 0.017975 0.018912 -0.035885 0.014556 0Cu 2dxy -0.038866 0.024510 -0.057736 0.035649 -0.010000 -0.028090 0Cu 3dz2 0.041774 -0.056827 -0.019471 -0.180264 0.024353 0.041833 0Cu 3dxz 0.021673 0.069901 0.020064 -0.052782 0.105297 -0.010729 0Cu 3dyz 0.139288 -0.020780 -0.039736 0.058331 -0.056887 0.034577 0Cu 3dx2y2 0.022004 0.025484 -0.018739 -0.037331 0.060858 -0.010392 0Cu 3dxy 0.065102 -0.033910 0.065526 -0.052022 0.019245 0.032286 0Cu 4pz 0.077531 -0.028943 -0.012477 0.060412 0.175677 -0.279971 0Cu 4px 0.019064 -0.002642 0.007610 0.075444 0.041631 -0.229065 0Cu 4py -0.001808 0.001535 -0.076337 -0.111992 0.024578 0.207481 0Cu 4dz2 0.100541 -0.111958 -0.029932 -0.016579 -0.146412 0.072164 0Cu 4dxz 0.019049 0.058369 0.031636 0.032673 0.173719 -0.033822 0Cu 4dyz 0.360940 -0.138394 -0.083247 0.122072 -0.055636 -0.067399 0Cu 4dx2y2 0.060716 0.046907 -0.070467 0.175485 0.028961 -0.228395 0Cu 4dxy 0.153550 -0.052152 -0.011047 -0.051439 0.029478 0.038967 0Cu 1f0 -0.011420 -0.037869 0.019905 -0.023473 -0.012205 -0.001457 0Cu 1f+1 0.000751 -0.025264 -0.003526 -0.004260 -0.026535 0.001802 0Cu 1f-1 0.004655 0.021157 0.043098 0.000282 0.010846 -0.001041 0Cu 1f+2 -0.008786 -0.024130 0.011979 -0.005008 0.001868 0.001479 0Cu 1f-2 0.017562 -0.002408 0.015820 -0.005394 0.007559 0.001772 0Cu 1f+3 0.004790 0.013795 0.007987 -0.015305 0.011052 0.001657 0Cu 1f-3 -0.012332 0.002211 -0.023527 0.000784 -0.004313 0.003791 1Cu 1s -0.000274 -0.000246 0.000217 -0.000484 0.000788 0.000064 1Cu 2s -0.000503 -0.000542 0.000381 -0.000759 0.001370 0.000154 1Cu 3s -0.004631 -0.004305 0.003634 -0.007964 0.013167 0.001139 1Cu 4s 0.009028 0.009481 -0.007294 0.013539 -0.024955 -0.003404 1Cu 5s -0.029417 -0.071701 0.073444 -0.029927 0.070219 0.146641 1Cu 6s -0.007148 0.010406 -0.044396 -0.069774 0.021382 -0.058748 1Cu 1pz -0.001001 -0.010966 -0.004724 -0.001946 -0.003945 -0.006955 1Cu 1px -0.000368 -0.004456 0.001453 -0.001749 -0.001161 -0.004101 1Cu 1py -0.000890 0.003892 -0.012758 0.002307 -0.000924 0.005228 1Cu 2pz 0.004366 0.048077 0.020609 0.008096 0.016564 0.030293 1Cu 2px 0.001645 0.019578 -0.006444 0.007533 0.004897 0.018073 1Cu 2py 0.003977 -0.017014 0.055934 -0.009568 0.003744 -0.022662 1Cu 3pz -0.008591 -0.112546 -0.047324 -0.016008 -0.034299 -0.072802 1Cu 3px -0.003808 -0.046108 0.015767 -0.017542 -0.010287 -0.045967 1Cu 3py -0.009921 0.039210 -0.131497 0.019269 -0.006278 0.053279 1Cu 1dz2 0.004616 -0.017898 -0.006980 0.034371 0.001672 0.010711 1Cu 1dxz 0.007607 0.023577 0.008131 0.006648 -0.026697 -0.005970 1Cu 1dyz 0.025856 -0.000485 -0.010956 -0.014883 0.014895 0.004519 1Cu 1dx2y2 0.005170 0.010978 -0.007336 0.006498 -0.013960 -0.005631 1Cu 1dxy 0.014072 -0.009442 0.023804 0.013440 -0.003158 0.010777 1Cu 2dz2 -0.016470 0.044946 0.017484 -0.094839 -0.001357 -0.028859 1Cu 2dxz -0.018110 -0.057968 -0.019765 -0.020629 0.069929 0.012895 1Cu 2dyz -0.075938 0.004852 0.028744 0.040023 -0.039473 -0.013605 1Cu 2dx2y2 -0.014083 -0.025823 0.017541 -0.018861 0.037230 0.012497 1Cu 2dxy -0.039368 0.024672 -0.057421 -0.034728 0.008576 -0.026704 1Cu 3dz2 0.040551 -0.057166 -0.020443 0.179082 -0.022004 0.046762 1Cu 3dxz 0.020526 0.069716 0.020914 0.053625 -0.104799 -0.003229 1Cu 3dyz 0.139236 -0.019734 -0.040445 -0.061440 0.056439 0.029635 1Cu 3dx2y2 0.021373 0.025067 -0.017958 0.037358 -0.061942 -0.007235 1Cu 3dxy 0.065831 -0.034194 0.065163 0.050306 -0.018211 0.030391 1Cu 4pz -0.076929 0.030314 0.012077 0.058904 0.175492 0.270589 1Cu 4px -0.015433 0.002636 -0.008280 0.075675 0.055701 0.228262 1Cu 4py 0.000563 -0.002283 0.077622 -0.107690 0.008940 -0.207001 1Cu 4dz2 0.100845 -0.110080 -0.031923 0.020012 0.144219 0.065517 1Cu 4dxz 0.017390 0.058592 0.033181 -0.031746 -0.165177 -0.025156 1Cu 4dyz 0.357730 -0.135715 -0.085559 -0.115044 0.040253 -0.075861 1Cu 4dx2y2 0.063725 0.048530 -0.069285 -0.177657 -0.051289 -0.228590 1Cu 4dxy 0.156248 -0.048980 -0.012184 0.051564 -0.032642 0.034469 1Cu 1f0 0.011524 0.037900 -0.020206 -0.023307 -0.012541 0.001855 1Cu 1f+1 -0.001186 0.025297 0.003522 -0.003867 -0.026767 -0.000326 1Cu 1f-1 -0.004705 -0.021187 -0.042808 0.000069 0.010694 0.000937 1Cu 1f+2 0.008091 0.024425 -0.012204 -0.004862 0.001611 -0.001033 1Cu 1f-2 -0.017697 0.002345 -0.015807 -0.005388 0.007327 -0.002259 1Cu 1f+3 -0.004930 -0.013543 -0.007719 -0.015258 0.011067 -0.001838 1Cu 1f-3 0.012225 -0.002455 0.023432 0.000897 -0.004473 -0.004243 2C 1s -0.001876 0.000294 0.000452 0.000611 -0.000548 -0.000049 2C 2s -0.005250 0.000828 0.000955 0.000622 -0.000338 0.000250 2C 3s -0.009925 0.002414 0.005751 -0.002236 -0.052234 -0.030689 2C 4s 0.101615 -0.021419 -0.051189 0.011518 0.297598 0.162388 2C 5s 0.264784 0.005891 -0.034531 -0.012980 -0.275848 -0.056631 2C 1pz 0.016752 -0.001679 0.000245 0.003556 -0.002186 -0.002640 2C 1px 0.001729 -0.001256 -0.005686 0.004089 0.001894 -0.001509 2C 1py 0.015120 -0.002190 -0.003722 -0.009820 -0.006863 -0.005036 2C 2pz 0.096503 -0.036046 -0.043271 0.031997 0.168444 0.074258 2C 2px 0.031438 0.010327 0.000840 -0.067972 0.041115 0.045816 2C 2py -0.005360 0.005954 -0.013018 0.090286 0.146547 0.092992 2C 3pz 0.049974 0.023584 0.012556 -0.004463 -0.044909 0.004869 2C 3px -0.007118 -0.055699 -0.030749 0.032132 -0.037628 0.009722 2C 3py 0.020714 -0.003956 -0.006662 -0.002092 -0.019560 -0.006736 2C 1dz2 0.019658 -0.006912 -0.007683 0.012676 0.015139 0.002098 2C 1dxz 0.012391 0.005739 0.003490 0.005894 0.007522 0.006196 2C 1dyz 0.026116 -0.004007 -0.005014 -0.002710 0.006808 0.001646 2C 1dx2y2 -0.014993 0.003933 0.003545 0.004695 -0.002845 -0.001569 2C 1dxy 0.001259 0.002820 0.003501 -0.005735 0.001330 0.004475 2C 2dz2 -0.015718 0.015213 -0.022111 -0.009734 0.038911 0.015456 2C 2dxz -0.052767 -0.009699 0.030905 0.021061 -0.009890 0.020506 2C 2dyz 0.054650 -0.019817 -0.010726 0.017501 0.088941 0.038278 2C 2dx2y2 0.025752 -0.012611 0.000693 -0.052396 -0.025260 -0.010293 2C 2dxy 0.026284 -0.008133 0.007475 0.023214 -0.016502 -0.000287 2C 1f0 0.009776 0.011992 -0.024106 -0.014649 0.018297 0.001105 2C 1f+1 0.019936 -0.012637 0.017766 0.015157 0.000922 -0.000339 2C 1f-1 -0.001294 -0.016690 0.006068 0.011660 0.008785 0.000140 2C 1f+2 -0.022035 -0.006542 0.012263 0.009422 -0.019383 -0.003279 2C 1f-2 -0.000048 0.024937 -0.002285 -0.023222 0.005971 0.013707 2C 1f+3 -0.004808 0.025364 -0.015692 -0.011694 0.011999 0.013116 2C 1f-3 0.022369 0.000212 -0.012453 -0.015463 0.008353 -0.000052 3C 1s 0.001774 -0.000696 -0.000277 -0.000641 -0.001301 0.000319 3C 2s 0.005041 -0.001627 -0.000750 -0.000190 -0.001474 0.000771 3C 3s 0.009762 -0.002408 -0.003837 -0.044855 -0.019027 0.006697 3C 4s -0.101953 0.043494 0.026451 0.250786 0.102271 -0.053920 3C 5s -0.278220 0.039972 -0.005165 -0.303772 -0.062009 -0.068236 3C 1pz -0.012843 0.004614 0.001389 -0.000297 0.013640 0.001905 3C 1px -0.008543 -0.002921 0.002730 -0.001240 0.002794 -0.007340 3C 1py 0.015030 -0.005264 -0.002147 0.005569 0.006378 0.000560 3C 2pz 0.008326 0.025827 0.019544 0.024249 -0.099375 -0.062862 3C 2px -0.007196 0.013461 -0.027703 0.078754 -0.041255 0.085735 3C 2py 0.104744 -0.037394 -0.011044 -0.142745 -0.063835 0.056861 3C 3pz -0.023827 0.004660 -0.016796 -0.001007 0.005702 0.001983 3C 3px -0.012763 -0.032180 0.057139 -0.045890 0.016860 -0.023205 3C 3py 0.045277 -0.006947 0.004409 0.059548 0.022274 0.006971 3C 1dz2 0.000128 -0.002384 0.000895 -0.001154 0.011097 -0.002070 3C 1dxz -0.013249 0.005684 -0.001241 0.006616 0.003569 0.001678 3C 1dyz 0.020446 -0.003062 -0.005227 -0.005815 -0.011789 0.008797 3C 1dx2y2 0.020667 -0.005705 -0.008598 -0.001560 0.009850 0.011221 3C 1dxy 0.017639 -0.009178 0.006974 -0.004560 -0.003179 -0.009562 3C 2dz2 0.018735 -0.009851 -0.002215 0.010994 -0.056105 -0.012129 3C 2dxz 0.005744 0.006128 -0.003477 -0.020715 -0.019427 0.012468 3C 2dyz 0.062166 -0.007638 0.002193 -0.070716 -0.000327 0.038936 3C 2dx2y2 -0.053578 0.013496 0.005745 -0.025769 0.031706 0.027456 3C 2dxy 0.006338 -0.027922 -0.018549 -0.016729 -0.012249 -0.042538 3C 1f0 -0.007850 0.018024 0.018654 -0.019486 0.014028 -0.000613 3C 1f+1 -0.023385 -0.012793 -0.012269 0.025075 0.012807 -0.004554 3C 1f-1 0.000315 -0.006801 -0.018323 0.009524 -0.001472 0.008673 3C 1f+2 -0.003480 -0.003914 -0.019563 -0.002095 -0.017755 0.016079 3C 1f-2 0.019268 0.001549 0.021530 -0.024111 -0.003178 -0.007462 3C 1f+3 -0.012983 0.025110 0.018480 -0.008726 0.024781 0.018453 3C 1f-3 0.017713 0.005866 -0.006317 -0.011868 0.005124 0.023263 4C 1s 0.052327 -0.008207 -0.007392 0.000656 -0.001223 0.000678 4C 2s 0.078587 -0.012630 -0.010911 0.000629 -0.003367 0.000916 4C 3s 0.019902 -0.009312 -0.018219 0.020978 0.103763 0.038232 4C 4s -2.734899 0.486987 0.451449 -0.141125 -0.275845 -0.233623 4C 5s -0.198368 0.143944 0.060343 -0.028531 0.076095 -0.002994 4C 1pz -0.134589 0.016090 0.013476 -0.004484 -0.004557 -0.008222 4C 1px -0.014669 0.023674 0.022876 -0.003179 0.007178 -0.009652 4C 1py -0.084988 0.018318 0.017426 0.000291 0.002785 -0.006299 4C 2pz -0.739465 0.190855 0.241713 0.125096 0.166379 0.071737 4C 2px -0.275717 -0.207767 -0.417997 -0.105261 0.112074 0.093561 4C 2py -0.571530 0.038621 -0.027610 -0.125665 0.040026 0.050189 4C 3pz 0.078377 0.030366 -0.035301 0.013068 -0.215097 -0.015536 4C 3px 0.087545 0.164590 0.159344 -0.034389 0.005422 -0.032152 4C 3py 0.094972 0.080148 0.046020 -0.008581 -0.134716 -0.001487 4C 1dz2 0.145176 0.000544 -0.010479 0.005300 0.014791 0.021376 4C 1dxz 0.235202 -0.077388 -0.052443 0.045867 -0.011388 -0.008571 4C 1dyz -0.038819 -0.016560 0.019593 0.015612 -0.034728 -0.013409 4C 1dx2y2 -0.373420 0.033495 0.075241 0.055607 -0.003582 -0.021323 4C 1dxy -0.185495 0.055687 -0.034003 -0.072378 0.042527 0.020408 4C 2dz2 0.094673 0.038266 0.061503 -0.026907 -0.065382 -0.051863 4C 2dxz 0.128031 -0.117049 -0.131637 -0.035070 -0.057906 0.023949 4C 2dyz -0.131187 0.029438 0.044119 0.023528 -0.103825 -0.058849 4C 2dx2y2 -0.318828 0.052669 0.037801 0.006568 -0.006679 -0.042573 4C 2dxy -0.242247 -0.023756 -0.058706 -0.090870 0.003484 0.070197 4C 1f0 0.113504 0.048765 -0.051708 -0.084456 0.034571 0.042289 4C 1f+1 0.229145 -0.103160 -0.014319 0.029402 -0.028148 -0.040941 4C 1f-1 0.087120 -0.033820 0.043647 0.051240 -0.000258 -0.013856 4C 1f+2 -0.195873 0.017847 0.080368 0.046209 -0.038023 -0.032517 4C 1f-2 0.008741 0.003703 -0.081151 0.008681 0.067977 0.026008 4C 1f+3 -0.011928 0.081364 -0.043070 -0.126661 0.005248 0.020895 4C 1f-3 0.207255 0.016736 -0.006666 0.050333 0.067432 0.019185 5C 1s -0.050342 0.013187 0.007574 -0.005123 0.002082 -0.008801 5C 2s -0.075681 0.019578 0.011310 -0.008627 0.002594 -0.013853 5C 3s -0.014177 0.019650 -0.002756 0.077636 0.036449 -0.001177 5C 4s 2.614296 -0.749996 -0.373081 0.013475 -0.182453 0.468300 5C 5s 0.221029 -0.127998 -0.049205 0.107759 -0.005079 -0.046516 5C 1pz 0.074511 -0.028214 -0.006848 0.009034 -0.001711 0.023003 5C 1px 0.050318 0.010781 -0.023633 -0.005295 -0.007315 -0.018788 5C 1py -0.125456 0.039412 0.015136 -0.011268 -0.002768 -0.033399 5C 2pz 0.477166 0.016450 -0.145764 0.069557 0.138005 0.099376 5C 2px 0.240848 -0.489054 0.226331 0.164250 -0.125797 -0.040176 5C 2py -0.744389 0.096123 0.156800 -0.149184 0.115927 -0.108205 5C 3pz -0.078314 -0.086140 0.036502 -0.156880 -0.047935 -0.004011 5C 3px -0.026114 0.154159 -0.145769 -0.022560 -0.041376 -0.132750 5C 3py 0.104606 0.095201 -0.017435 0.225010 0.081232 0.026026 5C 1dz2 -0.204777 0.082475 0.048483 -0.056498 0.067857 -0.017830 5C 1dxz -0.235447 0.014924 0.002479 0.044815 -0.021508 -0.066592 5C 1dyz -0.127810 0.020195 0.030665 -0.008897 -0.013613 -0.039438 5C 1dx2y2 0.329749 -0.108910 -0.037080 0.040556 0.003393 0.039843 5C 1dxy 0.110092 -0.026923 -0.072815 0.067759 -0.014039 0.049979 5C 2dz2 -0.210678 0.107878 0.004156 -0.037085 0.014453 -0.088671 5C 2dxz -0.180607 -0.016222 0.056657 0.023768 -0.038629 0.031528 5C 2dyz -0.214975 0.012982 0.065114 0.063956 0.040579 0.017557 5C 2dx2y2 0.219801 -0.133921 0.017232 0.084732 -0.059056 0.102641 5C 2dxy 0.073464 0.111655 -0.090157 0.064519 -0.003957 -0.141730 5C 1f0 -0.048448 0.034022 0.083332 -0.067943 -0.005693 0.005937 5C 1f+1 -0.145054 0.030178 -0.056253 0.049300 -0.096291 -0.037924 5C 1f-1 0.005693 -0.052643 -0.022347 0.042071 -0.055294 -0.016062 5C 1f+2 0.044014 -0.041624 -0.025560 0.023936 0.044898 -0.018985 5C 1f-2 0.186486 0.030899 -0.025955 -0.053214 0.012995 0.045104 5C 1f+3 -0.186667 0.112993 0.104200 -0.076030 0.073844 -0.044818 5C 1f-3 0.213236 -0.059609 0.015944 -0.031482 -0.084348 0.007663 6C 1s -0.050137 0.013316 0.007541 0.005004 -0.002295 -0.008549 6C 2s -0.075362 0.019772 0.011242 0.008459 -0.002931 -0.013540 6C 3s -0.015510 0.020446 -0.001041 -0.077014 -0.035947 0.003600 6C 4s 2.609030 -0.761505 -0.377297 -0.009736 0.188735 0.439256 6C 5s 0.220398 -0.123347 -0.048345 -0.092400 -0.016499 -0.048573 6C 1pz -0.074203 0.028496 0.006721 0.009437 -0.002288 -0.022743 6C 1px -0.050401 -0.010594 0.023809 -0.005583 -0.006124 0.019350 6C 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0.000027 0.000006 -0.000544 -0.000214 0.000084 -0.001506 32O 2s 0.000118 0.000143 -0.002088 -0.000997 0.000418 -0.005657 32O 3s -0.003149 -0.004818 0.034105 0.015939 -0.005455 0.087788 32O 4s 0.006732 0.014126 -0.079553 -0.051792 0.012999 -0.226747 32O 5s 0.013360 0.007550 -0.038569 0.051048 -0.012461 0.036225 32O 1pz 0.001835 -0.000473 0.000467 -0.000198 -0.011195 -0.002438 32O 1px 0.001462 0.002012 -0.004366 -0.007492 -0.001259 -0.019810 32O 1py 0.000710 -0.001076 0.007932 0.009088 -0.003775 0.023068 32O 2pz 0.010026 0.005062 -0.010570 -0.015880 0.030969 -0.017214 32O 2px -0.002620 -0.011247 0.032316 0.021996 0.002564 0.094435 32O 2py 0.000137 0.008662 -0.044682 -0.043435 0.014936 -0.124491 32O 3pz 0.079464 0.016822 -0.022257 -0.126349 -0.154848 -0.193106 32O 3px 0.042714 0.003099 0.017378 0.045846 -0.076653 0.037268 32O 3py 0.006619 0.007204 -0.016574 0.033788 -0.022460 0.015202 32O 1dz2 0.050809 0.090821 -0.055069 -0.254014 -0.224334 -0.434559 32O 1dxz -0.093107 -0.093775 -0.044830 0.109660 0.413047 0.190881 32O 1dyz -0.081357 -0.124535 0.025861 0.322132 0.350099 0.504245 32O 1dx2y2 -0.049796 -0.072450 -0.008030 0.020547 0.170290 0.065461 32O 1dxy -0.079391 -0.018529 -0.075927 -0.275021 0.253192 -0.318345 32O 2dz2 -0.024725 -0.061676 0.029154 0.189057 0.152617 0.301507 32O 2dxz 0.061828 0.067529 0.025083 -0.060826 -0.295772 -0.135885 32O 2dyz 0.065721 0.087239 -0.023806 -0.235135 -0.247165 -0.367827 32O 2dx2y2 0.031689 0.048732 0.006853 -0.010209 -0.120090 -0.042238 32O 2dxy 0.054629 0.009317 0.066637 0.186550 -0.176108 0.243359 32O 1f0 0.000553 -0.009663 -0.011888 0.032992 0.029472 0.021629 32O 1f+1 0.012955 0.014170 0.003727 -0.047774 -0.059309 -0.059004 32O 1f-1 0.007902 -0.004499 -0.015205 0.018752 0.014256 0.004927 32O 1f+2 -0.027708 -0.033643 0.012861 0.055712 0.102018 0.116416 32O 1f-2 0.001810 0.007499 -0.003415 0.009657 -0.038997 -0.014887 32O 1f+3 0.018819 0.011350 0.016302 0.009293 -0.066445 0.009217 32O 1f-3 0.000974 -0.007982 0.011838 0.017838 0.012613 0.045581 33O 1s 0.003967 0.001762 0.002331 0.000198 0.001271 0.000179 33O 2s 0.018702 0.003006 0.004079 0.000793 0.003571 0.000621 33O 3s -0.357229 0.017686 0.016922 -0.011284 -0.025618 -0.014139 33O 4s 1.066009 -0.178505 -0.204579 0.040404 0.037780 0.061014 33O 5s 0.345184 -0.201243 -0.292643 0.079694 -0.167503 0.117417 33O 1pz -0.081963 0.040235 0.047850 -0.012386 0.015185 -0.007537 33O 1px 0.073017 -0.007367 -0.010695 -0.002135 0.003342 -0.001279 33O 1py -0.022387 0.020860 0.026383 0.015234 -0.016875 0.006701 33O 2pz 0.578439 -0.223060 -0.279459 0.050275 -0.094386 0.066224 33O 2px -0.625281 0.161152 0.192117 -0.004361 0.029614 -0.025532 33O 2py 0.106774 -0.085820 -0.084331 -0.040698 0.060238 -0.025426 33O 3pz 0.233087 0.078850 0.038569 -0.012264 0.099488 0.018302 33O 3px -0.283858 0.171856 0.144843 -0.044252 -0.056121 -0.007166 33O 3py 0.028387 0.022648 0.165844 -0.013198 0.068391 -0.090886 33O 1dz2 0.079373 0.212357 -0.162679 0.188817 0.000332 0.051744 33O 1dxz -0.103892 0.256613 -0.089889 0.210773 -0.037450 0.027179 33O 1dyz 0.105377 -0.035680 0.122395 -0.049024 -0.042778 -0.014013 33O 1dx2y2 0.076778 0.256415 -0.262639 0.284839 -0.058088 0.029718 33O 1dxy 0.010072 -0.063606 0.124611 -0.128719 0.006510 -0.052284 33O 2dz2 -0.015117 -0.105532 0.085990 -0.112690 -0.027173 -0.002125 33O 2dxz -0.273538 -0.081335 0.160879 -0.145752 0.052615 -0.042516 33O 2dyz -0.048926 0.005029 -0.055789 0.032361 0.059248 -0.010185 33O 2dx2y2 0.155267 -0.225637 0.100306 -0.194722 0.029900 -0.021957 33O 2dxy -0.052786 0.076236 -0.095078 0.093676 -0.045771 0.058677 33O 1f0 -0.085364 0.015041 0.034950 -0.033422 -0.041869 0.033561 33O 1f+1 -0.227239 -0.023638 0.046547 -0.034338 0.031682 -0.053680 33O 1f-1 0.004419 -0.008809 0.000575 0.007997 0.029765 -0.007028 33O 1f+2 0.222761 -0.036868 -0.045774 0.004386 -0.018592 0.001349 33O 1f-2 -0.078218 0.041831 -0.042140 0.026189 -0.094345 0.051219 33O 1f+3 0.065086 -0.058032 -0.000821 -0.061898 -0.015639 -0.008935 33O 1f-3 -0.094658 0.056208 -0.039954 0.042084 -0.048798 0.038556 34O 1s -0.003143 -0.002094 0.002689 0.001331 0.000379 -0.000672 34O 2s -0.016170 -0.002659 0.007840 0.004763 0.000387 -0.002412 34O 3s 0.329023 -0.050355 -0.083224 -0.063402 0.016385 0.046961 34O 4s -1.019666 0.319217 0.141839 0.180865 -0.088446 -0.176852 34O 5s -0.353256 0.366191 -0.079027 -0.076674 -0.160270 -0.190299 34O 1pz 0.008617 -0.022339 0.012241 0.020773 0.000293 -0.001590 34O 1px 0.101696 -0.044789 -0.003382 -0.004023 0.012142 0.010327 34O 1py -0.044958 0.042714 -0.015629 0.023581 -0.007518 0.009283 34O 2pz -0.001172 0.044150 -0.045359 -0.077988 -0.011021 0.003432 34O 2px -0.822710 0.404492 0.003212 0.040180 -0.124169 -0.151036 34O 2py 0.232698 -0.185488 0.035478 -0.086203 0.036774 0.000978 34O 3pz 0.029869 -0.187427 -0.001339 0.013377 0.041547 0.084935 34O 3px -0.349045 0.115947 0.028018 0.180162 0.013265 0.143119 34O 3py 0.018665 0.126934 -0.150388 -0.094121 -0.071019 -0.157968 34O 1dz2 0.000687 -0.279174 -0.362140 -0.218092 0.290553 -0.061596 34O 1dxz -0.013658 0.010352 0.015930 0.061029 -0.017066 -0.072629 34O 1dyz 0.103986 0.170350 0.060032 0.107406 -0.109174 -0.020336 34O 1dx2y2 -0.134431 -0.046918 -0.221456 -0.081671 0.134400 -0.010030 34O 1dxy 0.119940 0.032741 0.066512 0.073995 -0.070507 0.122260 34O 2dz2 0.186027 0.098525 0.218098 0.131691 -0.173630 0.063969 34O 2dxz 0.039792 -0.057081 -0.039603 -0.086218 0.000052 0.035724 34O 2dyz -0.086790 -0.087755 -0.030585 -0.057142 0.076441 0.010067 34O 2dx2y2 -0.236565 0.156386 0.135828 0.061871 -0.134871 -0.028626 34O 2dxy 0.039564 -0.075497 -0.087126 -0.100236 0.043955 -0.058167 34O 1f0 0.021808 0.031369 0.023243 0.051025 0.016654 0.013294 34O 1f+1 0.188429 -0.020546 0.019214 0.006994 -0.049312 0.019981 34O 1f-1 -0.043451 0.011737 0.022036 0.042689 0.008428 0.000583 34O 1f+2 -0.026382 -0.052501 -0.027547 -0.063371 0.004258 -0.021970 34O 1f-2 -0.045555 0.017273 0.020377 0.026736 0.025366 -0.006957 34O 1f+3 0.181719 -0.057119 -0.008464 0.034646 0.075203 0.012291 34O 1f-3 -0.197657 0.065130 0.103830 0.099782 -0.011773 -0.013103 35O 1s 0.002485 -0.002753 -0.003041 -0.000541 0.000217 -0.000638 35O 2s 0.015188 -0.008275 -0.008345 -0.002046 0.000699 -0.001821 35O 3s -0.342496 0.093217 0.078473 0.033281 0.001272 0.020187 35O 4s 1.130416 -0.176885 -0.097686 -0.103043 -0.022650 -0.061010 35O 5s 0.526415 0.022635 0.123003 -0.100245 -0.105220 -0.047347 35O 1pz -0.043208 -0.013394 -0.024735 0.015843 -0.017066 -0.005788 35O 1px -0.096782 0.013032 0.002099 0.017867 -0.007623 -0.000736 35O 1py -0.063712 -0.001229 -0.015078 -0.029499 -0.003062 -0.014935 35O 2pz 0.189208 0.026736 0.082077 -0.068822 0.049009 0.006507 35O 2px 0.858459 -0.056355 0.033458 -0.107721 -0.024793 -0.016789 35O 2py 0.451988 0.005310 0.050414 0.095707 -0.008186 0.044147 35O 3pz -0.107134 -0.154794 -0.095073 -0.024392 0.047484 0.010343 35O 3px 0.342143 -0.100821 0.038909 -0.075106 0.133980 -0.008203 35O 3py 0.068475 -0.027086 -0.142868 0.010549 0.073919 0.069618 35O 1dz2 -0.075743 -0.369192 0.184279 -0.082851 0.143197 -0.127694 35O 1dxz 0.079379 -0.030968 0.043627 0.021417 0.031875 -0.046631 35O 1dyz 0.077229 0.132780 -0.240072 0.045541 -0.171479 0.070469 35O 1dx2y2 0.059397 -0.107981 0.097945 0.008774 0.024694 -0.018411 35O 1dxy 0.130223 -0.158321 0.117044 -0.087934 0.077019 -0.077487 35O 2dz2 -0.175116 0.242806 -0.112928 0.053324 -0.093320 0.078835 35O 2dxz 0.013211 -0.017312 -0.020993 -0.071668 -0.014890 0.009497 35O 2dyz -0.038375 -0.095228 0.146823 -0.047703 0.112578 -0.057511 35O 2dx2y2 0.206273 0.024289 -0.029183 -0.084729 -0.021672 -0.000095 35O 2dxy 0.195184 0.098905 -0.103640 0.103178 -0.060653 0.068404 35O 1f0 -0.088888 0.058579 0.010065 0.043797 -0.025263 0.015511 35O 1f+1 -0.176294 0.047738 -0.003629 -0.030532 -0.020274 0.010341 35O 1f-1 -0.081643 0.007435 0.029475 -0.057410 -0.003877 -0.008932 35O 1f+2 0.104510 -0.046935 -0.019015 -0.102322 0.001335 -0.016180 35O 1f-2 0.058187 -0.060316 0.003673 -0.034572 0.053397 -0.017546 35O 1f+3 -0.024060 0.039930 -0.067670 0.166573 -0.001803 0.047580 35O 1f-3 -0.240944 -0.003332 0.063169 -0.023545 0.010874 -0.035345 678 679 680 681 682 683 6.44289 6.44420 6.46846 6.50576 6.52873 6.52950 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000248 0.000085 -0.000834 0.000346 0.001137 0.003948 0Cu 2s -0.000436 0.000321 -0.001584 0.000566 0.001495 0.007698 0Cu 3s -0.004162 0.001701 -0.014155 0.005720 0.018237 0.067341 0Cu 4s 0.007260 -0.004367 0.028047 -0.010261 -0.028037 -0.131966 0Cu 5s 0.061006 0.047016 -0.057408 0.020159 0.106325 -0.174508 0Cu 6s -0.042781 0.057253 -0.007467 0.004904 0.027483 0.354926 0Cu 1pz -0.007370 -0.000501 0.000181 -0.000338 -0.001648 0.004659 0Cu 1px -0.001251 -0.000124 0.000031 -0.000268 -0.002125 -0.011526 0Cu 1py -0.005052 0.001637 0.000066 0.000862 0.009604 -0.002647 0Cu 2pz 0.032203 0.002245 -0.000781 0.001643 0.007594 -0.021513 0Cu 2px 0.005380 0.000444 -0.000172 0.001251 0.009498 0.053487 0Cu 2py 0.021907 -0.006386 -0.000397 -0.003817 -0.042806 0.011576 0Cu 3pz -0.078427 -0.005677 0.001673 -0.005962 -0.023325 0.063003 0Cu 3px -0.011593 -0.000562 0.000865 -0.003886 -0.025396 -0.158310 0Cu 3py -0.052297 0.008061 0.001857 0.009823 0.114019 -0.027323 0Cu 1dz2 -0.011718 0.025963 0.000189 0.004327 -0.002475 -0.020421 0Cu 1dxz 0.006901 0.010562 0.000704 -0.001593 -0.002367 -0.021899 0Cu 1dyz -0.014192 -0.005108 -0.000497 0.013023 -0.000198 -0.001933 0Cu 1dx2y2 -0.002844 0.019429 -0.000231 0.003461 0.013550 0.026978 0Cu 1dxy 0.007340 -0.011211 0.001883 0.005334 -0.006507 0.015248 0Cu 2dz2 0.028910 -0.070457 -0.000521 -0.017606 0.007769 0.059297 0Cu 2dxz -0.016873 -0.028603 -0.001347 0.005557 0.008553 0.063562 0Cu 2dyz 0.038776 0.014437 0.000936 -0.049853 0.002237 0.004780 0Cu 2dx2y2 0.007788 -0.052743 -0.000312 -0.011436 -0.038840 -0.077354 0Cu 2dxy -0.015266 0.028398 -0.005582 -0.020259 0.016023 -0.041392 0Cu 3dz2 -0.029414 0.127388 -0.001413 0.114486 -0.031659 -0.117880 0Cu 3dxz 0.017825 0.051641 -0.004119 -0.023062 -0.031177 -0.120754 0Cu 3dyz -0.058241 -0.024836 0.000174 0.302330 -0.019440 -0.007619 0Cu 3dx2y2 -0.014152 0.093731 0.010529 0.050828 0.098688 0.142442 0Cu 3dxy 0.001551 -0.032220 0.014338 0.119490 -0.039544 0.063711 0Cu 4pz 0.312022 0.010909 0.005694 0.034720 0.124701 -0.319830 0Cu 4px 0.005538 -0.000894 -0.020405 0.019437 0.078264 0.797080 0Cu 4py 0.251573 -0.043608 -0.010138 -0.031819 -0.406790 0.103722 0Cu 4dz2 -0.118239 0.026658 0.000748 -0.065504 0.037567 -0.230565 0Cu 4dxz 0.137127 -0.035726 0.010910 0.006549 0.017237 -0.392470 0Cu 4dyz -0.087668 0.012914 -0.002629 -0.185678 0.097366 -0.004676 0Cu 4dx2y2 -0.113690 0.150298 -0.020371 -0.017220 0.030157 0.626015 0Cu 4dxy 0.046494 -0.062892 -0.000189 -0.073602 -0.046313 0.183968 0Cu 1f0 0.000706 0.006453 -0.002799 0.022706 0.008255 0.023626 0Cu 1f+1 0.003598 -0.008988 0.000015 -0.020156 0.013786 -0.017227 0Cu 1f-1 0.003827 -0.012561 0.001112 0.029985 0.001860 -0.004970 0Cu 1f+2 0.005922 -0.013984 0.000743 0.017019 0.005958 -0.030093 0Cu 1f-2 0.004053 0.003159 0.000529 -0.059719 -0.012963 -0.016148 0Cu 1f+3 0.001619 -0.002320 0.002940 0.007490 0.032347 -0.035043 0Cu 1f-3 0.002378 0.017401 0.001076 0.031661 -0.042540 -0.029371 1Cu 1s -0.000247 -0.000108 -0.000820 -0.000371 -0.002350 0.003369 1Cu 2s -0.000411 -0.000360 -0.001556 -0.000626 -0.003897 0.006794 1Cu 3s -0.004103 -0.002092 -0.013909 -0.006171 -0.038994 0.057816 1Cu 4s 0.007086 0.004961 0.027525 0.011280 0.069072 -0.115625 1Cu 5s 0.065867 -0.030305 -0.055181 -0.025670 -0.039764 -0.200630 1Cu 6s -0.030669 -0.066185 -0.007839 -0.006519 -0.143201 0.330626 1Cu 1pz 0.007488 0.000691 -0.000193 -0.000289 -0.000064 -0.003899 1Cu 1px 0.001355 0.000018 0.000045 -0.000366 -0.005744 0.010518 1Cu 1py 0.004631 0.002684 -0.000044 0.000830 0.008125 0.005912 1Cu 2pz -0.032705 -0.002966 0.000837 0.001427 0.000270 0.018179 1Cu 2px -0.005817 -0.000161 -0.000175 0.001687 0.026316 -0.048880 1Cu 2py -0.020200 -0.010937 0.000303 -0.003669 -0.036279 -0.026169 1Cu 3pz 0.079472 0.007088 -0.001843 -0.005433 -0.001721 -0.054950 1Cu 3px 0.012587 0.000638 0.000100 -0.005015 -0.075349 0.145159 1Cu 3py 0.049394 0.019024 -0.001694 0.009399 0.097682 0.066707 1Cu 1dz2 -0.006774 -0.027739 -0.000300 -0.004566 0.009053 -0.019382 1Cu 1dxz 0.009693 -0.009018 0.000456 0.001700 0.009190 -0.019094 1Cu 1dyz -0.015783 0.001972 -0.000302 -0.012991 0.000506 -0.002305 1Cu 1dx2y2 0.001801 -0.019682 -0.000620 -0.003656 -0.021872 0.021552 1Cu 1dxy 0.005278 0.012541 0.001895 -0.005261 0.001172 0.017055 1Cu 2dz2 0.015454 0.074751 0.000872 0.018212 -0.026845 0.055946 1Cu 2dxz -0.024308 0.024750 -0.000630 -0.005873 -0.028279 0.055228 1Cu 2dyz 0.043122 -0.005767 0.000359 0.049721 -0.002846 0.005453 1Cu 2dx2y2 -0.004857 0.053395 0.000743 0.012008 0.062652 -0.061753 1Cu 2dxy -0.010172 -0.031028 -0.005615 0.020046 -0.001641 -0.045633 1Cu 3dz2 -0.004792 -0.130251 -0.004085 -0.115678 0.069285 -0.107416 1Cu 3dxz 0.030295 -0.047173 -0.005466 0.023518 0.067310 -0.099293 1Cu 3dyz -0.065151 0.012635 0.001534 -0.301448 0.019924 -0.005876 1Cu 3dx2y2 0.008831 -0.094562 0.008524 -0.052236 -0.141018 0.105453 1Cu 3dxy -0.003142 0.032257 0.014278 -0.118897 0.016759 0.074987 1Cu 4pz -0.314413 -0.043072 -0.004609 0.032406 0.010923 0.300939 1Cu 4px -0.009977 0.001821 0.016954 0.023331 0.332644 -0.740459 1Cu 4py -0.235693 -0.095335 0.009876 -0.029977 -0.345116 -0.248540 1Cu 4dz2 -0.117431 -0.055108 -0.000095 0.064178 0.039575 -0.230717 1Cu 4dxz 0.131308 0.061578 0.011111 -0.006604 0.113030 -0.373301 1Cu 4dyz -0.086619 -0.051059 -0.003073 0.186190 -0.094896 -0.019316 1Cu 4dx2y2 -0.077961 -0.176081 -0.022576 0.018773 -0.236774 0.588984 1Cu 4dxy 0.035168 0.064452 -0.000388 0.075290 -0.018059 0.201140 1Cu 1f0 -0.001691 0.006285 0.002664 0.022920 0.016120 -0.021988 1Cu 1f+1 -0.000797 -0.009213 -0.000086 -0.020256 0.008329 0.015794 1Cu 1f-1 -0.001699 -0.013243 -0.001097 0.029848 -0.000086 0.005536 1Cu 1f+2 -0.003256 -0.014750 -0.000831 0.016771 -0.004176 0.033042 1Cu 1f-2 -0.004624 0.002232 -0.000282 -0.059428 -0.017491 0.010714 1Cu 1f+3 -0.001782 -0.002611 -0.002801 0.007454 0.019075 0.043623 1Cu 1f-3 -0.005201 0.016688 -0.000918 0.031520 -0.049558 0.012407 2C 1s 0.000474 0.001050 -0.000649 -0.000106 -0.000805 0.000430 2C 2s 0.000901 0.001208 -0.000663 -0.000138 -0.000872 -0.002603 2C 3s 0.007605 0.022988 0.011841 0.005189 -0.048315 0.147960 2C 4s -0.071582 -0.129666 -0.100597 -0.025013 0.217213 -0.846442 2C 5s 0.074365 0.132785 -0.098276 0.036451 0.080062 0.581150 2C 1pz -0.002306 0.004921 -0.008699 0.000284 -0.011895 0.022195 2C 1px 0.007074 0.002681 -0.008072 -0.006782 -0.006496 0.002891 2C 1py -0.001255 -0.010089 0.025803 0.001410 0.018104 0.022665 2C 2pz -0.025420 -0.092491 -0.016159 -0.042980 0.149446 -0.458580 2C 2px -0.125360 -0.008507 0.057123 0.092461 0.055724 -0.068616 2C 2py -0.036675 0.075019 -0.303576 -0.013690 -0.115145 -0.373267 2C 3pz 0.023653 0.042535 -0.046201 -0.008092 0.043327 0.060055 2C 3px 0.032712 -0.008845 -0.025431 0.035052 0.007193 0.015159 2C 3py 0.008627 -0.004443 0.033937 0.011270 0.026707 0.035672 2C 1dz2 0.004965 0.006073 -0.023693 -0.008135 -0.010985 -0.010352 2C 1dxz -0.013476 0.004263 -0.017035 0.005007 -0.013316 -0.007494 2C 1dyz -0.004589 -0.011411 0.010118 -0.000023 0.021266 -0.005282 2C 1dx2y2 -0.000324 0.005467 -0.006627 0.000226 -0.012570 0.000629 2C 1dxy -0.008489 0.000278 0.002578 0.004267 0.000355 -0.001336 2C 2dz2 0.016217 -0.004158 0.002910 -0.030981 0.051461 -0.111278 2C 2dxz -0.042946 0.003239 -0.042974 0.049919 -0.027453 -0.067079 2C 2dyz -0.022192 -0.010960 -0.046616 -0.010461 0.014295 -0.168001 2C 2dx2y2 -0.012198 -0.025023 0.108414 0.018361 0.073228 0.078651 2C 2dxy -0.031141 -0.056626 0.041400 0.035577 0.029812 -0.027112 2C 1f0 0.013215 0.010353 0.002559 -0.021769 0.012302 -0.001629 2C 1f+1 -0.016884 -0.017180 -0.000294 0.019037 -0.004258 -0.004723 2C 1f-1 0.006886 -0.016766 0.000014 -0.006115 0.013249 -0.034835 2C 1f+2 -0.004952 0.002269 -0.004301 0.013982 -0.012060 0.010545 2C 1f-2 -0.024199 0.000015 0.009984 0.023855 0.005933 -0.013637 2C 1f+3 -0.013521 0.024324 -0.016957 0.013084 -0.014967 -0.003935 2C 1f-3 -0.001136 -0.011726 0.021591 0.002016 0.018984 0.003910 3C 1s -0.000433 -0.000144 -0.000731 -0.000013 0.000434 0.000870 3C 2s -0.000709 -0.000107 -0.000822 -0.000025 0.002255 -0.001521 3C 3s -0.015613 -0.031339 0.014409 0.014951 0.036071 0.151929 3C 4s 0.087281 0.186130 -0.113441 -0.064944 -0.164998 -0.858833 3C 5s -0.144243 -0.186979 -0.128598 0.050444 -0.913031 0.436059 3C 1pz 0.002144 -0.009038 0.026223 -0.003308 0.007019 0.013065 3C 1px 0.000751 -0.000875 0.006871 0.005392 0.001329 0.008239 3C 1py 0.000483 -0.001799 0.010260 0.000850 0.008584 -0.024224 3C 2pz -0.008295 0.146786 -0.299302 0.026228 -0.136974 -0.280846 3C 2px 0.035752 0.019974 -0.103968 -0.099657 -0.063346 -0.176204 3C 2py -0.051865 -0.107863 -0.000058 0.023925 0.072303 0.488188 3C 3pz -0.015092 -0.024399 0.032479 0.013341 -0.073992 0.004375 3C 3px -0.000794 0.004339 0.003200 -0.033213 -0.055922 0.005446 3C 3py 0.028889 0.037403 0.060868 -0.005270 0.219212 -0.041800 3C 1dz2 -0.001199 -0.006586 0.016896 0.001857 0.012428 0.002847 3C 1dxz 0.003519 -0.000258 0.002762 -0.004732 -0.006685 -0.002597 3C 1dyz -0.003483 -0.000949 -0.012038 0.000974 0.011360 0.012540 3C 1dx2y2 -0.001231 -0.014509 0.023653 -0.003378 0.022179 0.010560 3C 1dxy -0.002132 -0.005716 0.001947 0.009747 0.013747 0.005599 3C 2dz2 0.002407 -0.006687 -0.076782 0.021203 -0.021723 0.034307 3C 2dxz -0.016825 0.059489 -0.089826 -0.020813 -0.032335 -0.051002 3C 2dyz -0.025943 -0.041872 0.023401 -0.009909 0.026123 0.149350 3C 2dx2y2 -0.002618 -0.014047 0.058368 -0.028790 0.000559 0.121168 3C 2dxy -0.009644 -0.031195 0.019328 0.060874 0.015928 0.090962 3C 1f0 -0.008800 0.006611 0.011833 0.004618 0.001713 0.021688 3C 1f+1 0.010907 -0.013912 0.022362 -0.003654 0.001085 -0.000607 3C 1f-1 0.005734 -0.011667 0.006593 -0.008951 -0.000411 0.000354 3C 1f+2 0.001732 -0.008707 -0.010144 -0.019309 -0.001590 0.027731 3C 1f-2 -0.009284 0.003658 -0.003951 0.013652 0.006003 0.014378 3C 1f+3 -0.005738 0.021254 0.008675 -0.028438 -0.006733 -0.014383 3C 1f-3 -0.003025 -0.005092 0.004453 -0.022020 0.003148 0.008265 4C 1s -0.007728 -0.001710 -0.000817 -0.001301 0.007824 0.027521 4C 2s -0.012663 -0.001967 -0.001331 -0.001974 0.010588 0.045370 4C 3s 0.016084 -0.042260 -0.008920 -0.001273 0.092892 -0.171065 4C 4s 0.363245 0.191026 0.121824 0.076259 -0.762771 -0.759236 4C 5s 0.082014 -0.018872 0.070979 -0.016473 -0.051766 -0.238424 4C 1pz 0.017743 0.002441 0.010023 0.008601 -0.010205 -0.034230 4C 1px 0.033376 -0.003052 0.002555 -0.012893 -0.016207 -0.001150 4C 1py 0.025561 0.002669 0.016567 0.000208 -0.012846 -0.024970 4C 2pz 0.042161 0.023903 -0.228745 -0.061825 -0.129583 -0.991172 4C 2px 0.033044 0.123410 -0.100612 0.148282 -0.182967 -0.194959 4C 2py 0.022551 -0.050550 0.089952 0.044212 -0.022715 -0.620418 4C 3pz 0.096542 0.119951 0.018637 0.106426 0.167200 0.294686 4C 3px 0.124808 0.061105 0.043541 -0.317965 0.064577 0.052827 4C 3py 0.127730 0.101528 -0.154362 -0.068153 0.046938 0.172108 4C 1dz2 -0.043952 0.034816 -0.072412 -0.018440 -0.001670 0.062198 4C 1dxz -0.001151 -0.020433 -0.037150 0.010674 0.015456 0.121176 4C 1dyz -0.001153 -0.032832 0.035366 0.003078 0.011561 -0.021777 4C 1dx2y2 0.068200 -0.006090 -0.037097 0.004244 -0.087782 -0.203480 4C 1dxy 0.040062 0.063101 0.003863 0.022133 -0.035334 -0.086787 4C 2dz2 0.087698 -0.003582 0.161125 -0.072706 0.144302 0.265686 4C 2dxz -0.163921 -0.040131 0.085573 0.158010 0.055375 0.193595 4C 2dyz 0.058637 0.024369 -0.019739 -0.002551 -0.107593 0.164818 4C 2dx2y2 0.014844 -0.038310 0.040127 0.018232 -0.047848 -0.233264 4C 2dxy -0.088781 0.090068 -0.002453 0.121971 -0.097451 -0.050301 4C 1f0 -0.046522 0.028840 0.035060 0.031315 0.051718 0.059598 4C 1f+1 0.002743 -0.107044 0.079962 -0.021065 0.121749 0.111916 4C 1f-1 -0.009033 -0.048590 -0.013527 -0.014317 0.018940 -0.003099 4C 1f+2 0.044314 -0.004776 -0.014656 -0.035809 -0.040106 -0.082036 4C 1f-2 0.017597 0.073590 -0.090090 -0.018141 -0.043284 -0.012680 4C 1f+3 0.008954 0.013734 0.114010 -0.029953 0.097370 0.015076 4C 1f-3 -0.010698 0.045108 -0.116387 -0.049932 -0.039362 0.063303 5C 1s 0.006734 0.000387 0.000072 -0.003830 -0.031602 0.018480 5C 2s 0.010416 -0.000385 0.000039 -0.005622 -0.047543 0.031557 5C 3s 0.033616 0.053519 -0.013975 -0.018307 -0.094803 -0.193666 5C 4s -0.540134 -0.185602 0.100679 0.274516 2.040930 -0.186664 5C 5s -0.120788 0.040124 0.063054 -0.023634 0.411963 -0.024426 5C 1pz -0.011573 -0.002124 0.013738 0.001389 0.049678 -0.003081 5C 1px -0.016666 -0.001596 0.005001 0.016126 0.015237 -0.018886 5C 1py 0.017770 0.006825 -0.008225 -0.006562 -0.078642 0.013160 5C 2pz -0.049250 -0.000778 0.096963 0.070879 0.354431 -0.473571 5C 2px 0.002617 0.000183 -0.021747 -0.153694 0.150087 -0.272136 5C 2py 0.097946 -0.166539 0.260651 -0.078322 -0.468293 0.811924 5C 3pz -0.095038 -0.090813 -0.177252 -0.113924 -0.439304 0.164040 5C 3px -0.102176 -0.047499 -0.062541 0.306764 -0.271018 0.100958 5C 3py 0.151809 0.144524 0.004959 0.088634 0.642455 -0.244953 5C 1dz2 0.014634 0.013912 0.067280 -0.011134 -0.122937 0.077996 5C 1dxz 0.065814 -0.056745 0.022681 -0.031866 -0.155588 0.074568 5C 1dyz 0.010149 0.016846 -0.038573 -0.017955 -0.092598 0.049640 5C 1dx2y2 -0.046995 -0.016816 0.052672 0.012214 0.239196 -0.114114 5C 1dxy 0.010855 -0.043013 0.009449 0.024620 0.081702 -0.030439 5C 2dz2 -0.001071 0.070713 -0.108965 0.038105 -0.209922 0.015719 5C 2dxz 0.100322 -0.065353 -0.013291 -0.098270 -0.193178 0.157712 5C 2dyz 0.072138 0.044903 0.034520 -0.101200 -0.129251 -0.148915 5C 2dx2y2 -0.031452 0.057864 -0.149575 -0.073433 0.167202 -0.204516 5C 2dxy 0.014561 -0.002191 -0.047186 0.152976 0.062353 -0.191732 5C 1f0 -0.032260 0.068474 -0.051133 -0.029584 -0.046638 0.040286 5C 1f+1 0.046995 0.011236 -0.128192 0.019855 -0.139830 0.031209 5C 1f-1 0.024435 -0.017553 -0.039108 0.004663 0.007403 -0.009316 5C 1f+2 0.016687 -0.072120 0.102463 0.036798 0.077429 0.012469 5C 1f-2 -0.056513 0.013927 0.001091 0.039379 0.125604 -0.033757 5C 1f+3 -0.019976 0.079912 0.013811 0.028437 -0.127273 0.034729 5C 1f-3 -0.050123 0.047777 -0.111316 0.052854 0.113620 -0.058127 6C 1s 0.006606 0.001366 0.000039 0.003697 0.024129 0.026526 6C 2s 0.010020 0.003087 -0.000003 0.005398 0.035106 0.043536 6C 3s 0.043967 -0.047141 -0.014027 0.020775 0.152963 -0.158929 6C 4s -0.562858 0.057188 0.101548 -0.278684 -1.885116 -0.753135 6C 5s -0.109870 -0.087082 0.063127 0.019654 -0.384462 -0.150581 6C 1pz 0.011276 0.000622 -0.014008 0.001449 0.046255 0.017534 6C 1px 0.017279 0.002716 -0.004313 0.016231 0.008916 0.023031 6C 1py -0.018039 0.002630 0.008493 -0.006479 -0.070744 -0.035880 6C 2pz 0.042461 0.013869 -0.096083 0.067491 0.179893 0.555197 6C 2px 0.005157 0.014741 0.020099 -0.155567 0.058469 0.300528 6C 2py -0.068428 -0.191587 -0.261800 -0.073079 -0.182392 -0.886134 6C 3pz 0.112873 -0.047524 0.177552 -0.118445 -0.359118 -0.295879 6C 3px 0.109525 -0.008364 0.063285 0.303069 -0.221300 -0.181204 6C 3py -0.178070 0.071483 -0.006034 0.096968 0.525791 0.423025 6C 1dz2 0.019444 -0.008714 0.066522 0.010554 0.093105 0.105301 6C 1dxz 0.051717 0.068712 0.023603 0.031169 0.123814 0.112663 6C 1dyz 0.012213 -0.014119 -0.038913 0.017787 0.071436 0.075762 6C 1dx2y2 -0.048313 0.002948 0.052671 -0.011607 -0.190589 -0.179775 6C 1dxy 0.002273 0.043968 0.011078 -0.024423 -0.068345 -0.053633 6C 2dz2 0.012611 -0.065640 -0.110083 -0.037131 0.194430 0.085839 6C 2dxz 0.082665 0.087875 -0.011148 0.096992 0.129885 0.206440 6C 2dyz 0.079172 -0.028924 0.035042 0.102693 0.172074 -0.111063 6C 2dx2y2 -0.023251 -0.067097 -0.148747 0.076626 -0.096740 -0.226998 6C 2dxy 0.014091 0.000323 -0.048899 -0.150796 0.005226 -0.197672 6C 1f0 0.018645 0.071425 0.052969 -0.029088 -0.030128 -0.057155 6C 1f+1 -0.044055 -0.000428 0.126638 0.020649 -0.120879 -0.080901 6C 1f-1 -0.018470 -0.020998 0.038533 0.004730 0.004201 0.009386 6C 1f+2 -0.004898 -0.072274 -0.103417 0.036422 0.075543 0.019749 6C 1f-2 0.051328 0.024265 -0.001250 0.039125 0.108639 0.067604 6C 1f+3 0.001512 0.079680 -0.012393 0.028343 -0.111069 -0.067438 6C 1f-3 0.042322 0.058105 0.111731 0.053102 0.090502 0.076137 7C 1s -0.007680 -0.000315 -0.000803 0.001195 -0.016067 0.020386 7C 2s -0.012536 -0.001302 -0.001315 0.001812 -0.024377 0.034856 7C 3s 0.013791 0.046081 -0.009671 -0.000319 -0.029709 -0.204893 7C 4s 0.356700 -0.096205 0.124853 -0.065680 0.944701 -0.254885 7C 5s 0.079901 0.057545 0.070616 0.040436 0.119158 -0.164723 7C 1pz -0.017522 -0.001737 -0.010234 0.008024 -0.020249 0.021178 7C 1px -0.032090 -0.009276 -0.001671 -0.013194 -0.015681 -0.006215 7C 1py -0.025431 -0.002668 -0.016345 -0.000408 -0.019928 0.013961 7C 2pz -0.042595 -0.007610 0.227720 -0.062603 -0.440678 0.856050 7C 2px -0.055993 0.117667 0.102827 0.147279 -0.233555 0.129182 7C 2py -0.009239 -0.062149 -0.090686 0.041848 -0.218871 0.549040 7C 3pz -0.100121 0.058432 -0.019910 0.120492 0.240123 -0.161545 7C 3px -0.134438 0.028415 -0.042747 -0.317600 0.073826 -0.017564 7C 3py -0.135041 0.046093 0.153799 -0.058138 0.089341 -0.099690 7C 1dz2 -0.035844 -0.042210 -0.072346 0.016858 -0.017859 0.047656 7C 1dxz -0.004761 0.016152 -0.037634 -0.011371 -0.051812 0.092710 7C 1dyz -0.009101 0.031039 0.035848 -0.002940 -0.004139 -0.021528 7C 1dx2y2 0.063266 0.022612 -0.036913 -0.003151 0.147098 -0.139960 7C 1dxy 0.052303 -0.052361 0.002619 -0.021616 0.060750 -0.060150 7C 2dz2 0.087051 0.014542 0.159570 0.074738 -0.220244 0.206460 7C 2dxz -0.168261 0.000218 0.087854 -0.158124 -0.117417 0.148925 7C 2dyz 0.057697 -0.014071 -0.018740 0.003643 0.047368 0.201375 7C 2dx2y2 0.002518 0.046084 0.042647 -0.016291 0.116233 -0.176041 7C 2dxy -0.071928 -0.101978 -0.003012 -0.121248 0.105198 -0.004607 7C 1f0 0.037915 0.037176 -0.034643 0.032105 0.068524 -0.032348 7C 1f+1 0.016025 -0.100321 -0.080789 -0.020828 0.149277 -0.055330 7C 1f-1 0.018067 -0.045864 0.012784 -0.014211 0.015806 0.016169 7C 1f+2 -0.039463 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0.034523 0.041528 -0.089445 -0.034181 0.229492 -0.137432 33O 2dyz -0.015425 0.028895 0.111108 -0.128337 -0.063597 -0.032646 33O 2dx2y2 -0.034265 0.046013 -0.145708 -0.093145 0.172920 0.052837 33O 2dxy -0.041584 -0.112293 -0.021782 -0.199442 -0.008059 -0.011147 33O 1f0 0.021568 -0.088226 -0.129870 0.024262 0.104430 -0.032297 33O 1f+1 0.013923 0.089185 0.060384 -0.013343 0.030993 -0.103185 33O 1f-1 -0.005464 0.017664 0.032492 0.003847 -0.027320 -0.001032 33O 1f+2 -0.009961 -0.014738 -0.020293 -0.019882 -0.056166 0.107574 33O 1f-2 0.023911 -0.088952 -0.079347 -0.003412 0.059210 -0.028478 33O 1f+3 0.011279 0.003575 -0.056419 -0.008949 0.047011 0.028942 33O 1f-3 0.022372 -0.066273 -0.026142 -0.013864 0.021730 -0.029205 34O 1s 0.000553 0.000791 -0.000018 0.002451 0.001673 0.002727 34O 2s 0.002554 0.002510 0.000052 0.007670 0.009069 0.012160 34O 3s -0.048776 -0.025778 -0.002896 -0.085017 -0.196395 -0.211551 34O 4s 0.134604 0.057368 0.022952 0.211747 0.684741 0.608650 34O 5s 0.161934 -0.058062 0.065792 -0.285737 -0.081538 0.246966 34O 1pz -0.005827 -0.025239 -0.030344 0.004331 -0.006576 0.006228 34O 1px -0.019460 -0.007583 -0.006124 -0.023724 -0.051510 -0.068264 34O 1py 0.006507 -0.012768 -0.021680 -0.004127 0.035871 0.008766 34O 2pz 0.024605 0.098747 0.118308 -0.034715 -0.012554 -0.041030 34O 2px 0.132935 0.014052 0.037866 0.037211 0.460188 0.441637 34O 2py -0.030165 0.056347 0.074528 0.058024 -0.164721 -0.069124 34O 3pz 0.053416 0.077100 -0.116871 0.280646 0.133493 0.087952 34O 3px 0.130620 0.129290 -0.010854 -0.101425 0.241878 0.195346 34O 3py 0.024373 -0.000268 -0.038980 -0.377918 -0.122417 -0.133314 34O 1dz2 0.055026 0.086632 -0.309026 -0.078103 0.099795 0.055703 34O 1dxz -0.004138 -0.039213 -0.058554 -0.209273 -0.013205 -0.020597 34O 1dyz -0.037850 0.032449 0.144119 -0.284140 -0.068969 -0.118244 34O 1dx2y2 0.038513 0.029717 -0.181397 -0.008570 0.133789 0.051713 34O 1dxy -0.018482 -0.050931 0.032515 0.207890 -0.053671 -0.055015 34O 2dz2 -0.068216 -0.064388 0.208820 0.055668 -0.175254 -0.138257 34O 2dxz 0.020558 0.094824 0.099546 0.127450 -0.023419 -0.004571 34O 2dyz 0.023349 -0.035304 -0.115280 0.197936 0.065852 0.089920 34O 2dx2y2 0.032085 0.008233 0.146556 0.018639 0.076198 0.119558 34O 2dxy 0.009334 0.078555 0.017468 -0.109722 -0.038906 -0.034792 34O 1f0 -0.034406 -0.085504 -0.070377 -0.023993 0.007465 0.004367 34O 1f+1 -0.042500 -0.009850 0.073091 0.004159 -0.102333 -0.120045 34O 1f-1 0.003057 -0.028766 -0.035531 0.003396 0.028559 0.025971 34O 1f+2 0.036878 0.097895 0.063607 0.021363 0.013798 0.017496 34O 1f-2 -0.011915 -0.068471 -0.070091 -0.004510 0.031095 0.027530 34O 1f+3 -0.043444 -0.077129 -0.107387 0.007606 -0.042992 -0.093834 34O 1f-3 0.006521 -0.045600 -0.024041 0.020110 0.096185 0.115606 35O 1s 0.000259 0.000115 -0.000126 -0.002196 -0.001475 0.002534 35O 2s -0.000896 0.000483 -0.000465 -0.006140 -0.007465 0.010373 35O 3s 0.031450 -0.016410 0.005255 0.050471 0.150256 -0.166936 35O 4s -0.052983 0.083637 0.007460 -0.094509 -0.500246 0.470955 35O 5s -0.020404 0.083912 0.040401 0.286657 -0.275173 0.247693 35O 1pz 0.024299 -0.002432 0.017724 -0.009944 0.001031 0.004876 35O 1px 0.032669 -0.003073 0.013860 0.013585 0.035274 -0.046921 35O 1py 0.025712 0.016242 -0.029784 0.002312 0.039917 -0.012140 35O 2pz -0.063885 0.017153 -0.058260 0.078255 -0.016159 -0.002555 35O 2px -0.115209 0.065437 -0.044285 0.037289 -0.307836 0.300423 35O 2py -0.081222 -0.021329 0.122777 0.047282 -0.251829 0.106889 35O 3pz -0.102045 -0.003980 0.037700 -0.391702 -0.088486 0.074323 35O 3px -0.127502 -0.031924 0.044456 0.188941 -0.254900 0.119958 35O 3py -0.129695 -0.088235 -0.112769 -0.157457 0.026129 0.122407 35O 1dz2 -0.030622 0.254758 0.287731 -0.155834 -0.303043 0.043004 35O 1dxz 0.102982 0.029903 0.084757 0.316638 -0.095454 -0.024588 35O 1dyz 0.025917 -0.142683 -0.175065 -0.114932 0.188442 0.097824 35O 1dx2y2 -0.077178 0.059986 0.134802 -0.174464 -0.099105 0.028384 35O 1dxy -0.002390 0.159190 0.091530 0.031222 -0.174202 0.042993 35O 2dz2 0.059791 -0.177203 -0.203280 0.093660 0.296238 -0.097757 35O 2dxz -0.058705 -0.005997 -0.091435 -0.179753 0.056129 0.041491 35O 2dyz -0.011696 0.104710 0.113578 0.096877 -0.145064 -0.055843 35O 2dx2y2 0.007919 -0.021065 -0.146489 0.133515 0.032165 0.052303 35O 2dxy -0.040468 -0.108194 -0.019204 0.007814 -0.021092 0.063673 35O 1f0 0.018683 -0.005250 0.020176 0.007055 0.020150 -0.034034 35O 1f+1 0.044497 -0.034122 -0.074514 -0.013583 0.120175 -0.066282 35O 1f-1 0.019759 0.004671 -0.054306 -0.005750 0.076441 -0.041202 35O 1f+2 -0.007179 0.003782 -0.091244 0.002014 0.014454 0.046230 35O 1f-2 -0.031832 0.024106 0.009621 -0.014039 -0.055170 0.026921 35O 1f+3 0.000100 -0.038356 0.119922 -0.036412 -0.077534 -0.001493 35O 1f-3 0.060459 0.054761 0.034842 -0.023759 0.053485 -0.096352 684 685 686 687 688 689 6.53411 6.55592 6.57649 6.58004 6.58458 6.61211 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000242 0.003104 -0.000556 0.000331 0.000321 0.014709 0Cu 2s -0.000406 0.004194 -0.001259 0.000523 0.000656 0.026122 0Cu 3s -0.004037 0.050041 -0.009772 0.005446 0.005516 0.246744 0Cu 4s 0.006270 -0.072979 0.020267 -0.010051 -0.011421 -0.469160 0Cu 5s 0.025061 -0.058253 0.078623 0.016759 0.026095 1.407722 0Cu 6s -0.053262 0.445697 -0.092542 0.015870 0.004304 -0.139238 0Cu 1pz 0.010314 0.004362 -0.000592 -0.000035 -0.001876 -0.002748 0Cu 1px 0.003925 -0.007029 0.001891 -0.000174 -0.001233 0.010864 0Cu 1py 0.002465 -0.004744 0.001764 -0.002405 -0.000053 0.000681 0Cu 2pz -0.045642 -0.020061 0.002633 0.000482 0.010706 0.012679 0Cu 2px -0.017679 0.033380 -0.008719 0.000213 0.006314 -0.049114 0Cu 2py -0.011254 0.020904 -0.008623 0.012957 0.000125 -0.003582 0Cu 3pz 0.118240 0.057402 -0.006617 -0.004697 -0.057078 -0.038533 0Cu 3px 0.047865 -0.103370 0.024968 0.005555 -0.026468 0.137514 0Cu 3py 0.033000 -0.051505 0.032342 -0.061729 0.000952 0.015400 0Cu 1dz2 0.011574 -0.015660 -0.025834 -0.008490 0.023673 -0.027213 0Cu 1dxz -0.008425 -0.027629 -0.006293 -0.011155 -0.038437 -0.036431 0Cu 1dyz 0.005889 -0.006743 0.007604 0.016447 -0.005351 -0.008261 0Cu 1dx2y2 -0.006734 0.038493 -0.028574 0.007322 -0.013377 0.056003 0Cu 1dxy -0.004891 0.022743 0.008379 -0.038809 0.000029 0.026198 0Cu 2dz2 -0.031800 0.049895 0.077056 0.025485 -0.067824 0.074924 0Cu 2dxz 0.020809 0.085352 0.018889 0.032317 0.110903 0.101374 0Cu 2dyz -0.016256 0.019892 -0.021852 -0.047699 0.017082 0.022694 0Cu 2dx2y2 0.019469 -0.119319 0.084418 -0.020095 0.038840 -0.154640 0Cu 2dxy 0.012517 -0.066110 -0.024007 0.112949 0.000383 -0.071405 0Cu 3dz2 0.074523 -0.136892 -0.169854 -0.054505 0.155336 -0.143888 0Cu 3dxz -0.046368 -0.223214 -0.040596 -0.071680 -0.257718 -0.199093 0Cu 3dyz 0.037246 -0.048239 0.030823 0.104255 -0.052472 -0.045197 0Cu 3dx2y2 -0.045262 0.309175 -0.178998 0.053193 -0.093752 0.297351 0Cu 3dxy -0.021982 0.157499 0.059711 -0.267840 -0.005705 0.133570 0Cu 4pz -0.387883 -0.239524 0.019147 0.060045 0.741509 0.207213 0Cu 4px -0.174498 0.488641 -0.114248 -0.111025 0.275711 -0.612682 0Cu 4py -0.160022 0.135468 -0.320453 0.738407 -0.026815 -0.112228 0Cu 4dz2 0.038514 -0.116291 -0.021209 -0.037692 0.132292 -0.065688 0Cu 4dxz -0.020834 -0.239007 0.061312 -0.074175 -0.251812 -0.128556 0Cu 4dyz -0.128642 -0.053323 0.073260 0.117820 -0.109294 -0.009126 0Cu 4dx2y2 -0.110373 0.369698 -0.246184 0.074188 -0.087653 0.207304 0Cu 4dxy -0.104413 0.123530 0.023563 -0.250916 -0.031461 0.109030 0Cu 1f0 -0.023832 0.003940 -0.021522 0.022287 -0.018356 0.000115 0Cu 1f+1 -0.040774 -0.011121 0.008563 0.005885 -0.005409 -0.001183 0Cu 1f-1 0.001559 -0.003252 -0.008823 0.033931 0.031721 -0.000251 0Cu 1f+2 0.022831 -0.014467 0.004916 0.013216 -0.035588 -0.007708 0Cu 1f-2 -0.000239 -0.001285 -0.009840 0.023632 -0.001144 -0.001674 0Cu 1f+3 0.004253 -0.017067 0.001206 -0.010778 0.015328 -0.001681 0Cu 1f-3 -0.015681 0.001850 0.003677 -0.005067 -0.004831 -0.000799 1Cu 1s -0.000173 -0.003114 -0.000563 0.000351 0.000386 -0.014699 1Cu 2s -0.000420 -0.004209 -0.001273 0.000564 0.000750 -0.026114 1Cu 3s -0.003066 -0.050199 -0.009899 0.005789 0.006575 -0.246595 1Cu 4s 0.007852 0.073238 0.020541 -0.010800 -0.013067 0.468974 1Cu 5s -0.011216 0.058574 0.077412 0.020044 0.025811 -1.407984 1Cu 6s 0.018089 -0.445505 -0.091660 0.012319 0.009788 0.139741 1Cu 1pz 0.010797 0.004479 0.000736 -0.000143 0.001687 -0.002726 1Cu 1px 0.002739 -0.006976 -0.001817 0.000028 0.001358 0.010872 1Cu 1py 0.002072 -0.004764 -0.001748 0.002376 -0.000099 0.000685 1Cu 2pz -0.047881 -0.020603 -0.003256 0.000278 -0.009890 0.012587 1Cu 2px -0.012164 0.033133 0.008391 0.000439 -0.006904 -0.049152 1Cu 2py -0.009542 0.021004 0.008554 -0.012831 0.000511 -0.003611 1Cu 3pz 0.124891 0.059108 0.008047 0.003077 0.055282 -0.038344 1Cu 3px 0.031483 -0.102550 -0.024116 -0.007234 0.028308 0.137648 1Cu 3py 0.028974 -0.051888 -0.032183 0.061442 -0.002195 0.015620 1Cu 1dz2 -0.009347 0.015757 -0.025879 -0.008440 0.023293 0.027162 1Cu 1dxz 0.010526 0.027342 -0.006265 -0.011107 -0.038685 0.036458 1Cu 1dyz -0.005513 0.006463 0.007584 0.016535 -0.005514 0.008403 1Cu 1dx2y2 0.004455 -0.038619 -0.028527 0.007312 -0.012746 -0.055849 1Cu 1dxy 0.002654 -0.022798 0.008391 -0.038724 0.000396 -0.026323 1Cu 2dz2 0.025332 -0.050172 0.077135 0.025284 -0.066697 -0.074761 1Cu 2dxz -0.026936 -0.084463 0.018831 0.032195 0.111808 -0.101432 1Cu 2dyz 0.015278 -0.019086 -0.021984 -0.047974 0.017574 -0.023116 1Cu 2dx2y2 -0.012875 0.119667 0.084222 -0.020014 0.036872 0.154162 1Cu 2dxy -0.006450 0.066249 -0.024117 0.112723 -0.000601 0.071776 1Cu 3dz2 -0.061739 0.137774 -0.169633 -0.053895 0.152295 0.143359 1Cu 3dxz 0.057813 0.220675 -0.040645 -0.071349 -0.260546 0.199089 1Cu 3dyz -0.035545 0.046501 0.032407 0.104927 -0.054202 0.045927 1Cu 3dx2y2 0.033597 -0.310010 -0.178204 0.052690 -0.088629 -0.296143 1Cu 3dxy 0.011768 -0.157537 0.060463 -0.267468 -0.003896 -0.134620 1Cu 4pz -0.422658 -0.253759 -0.021970 -0.059233 -0.738526 0.206590 1Cu 4px -0.092514 0.482367 0.111725 0.116217 -0.284645 -0.612972 1Cu 4py -0.147410 0.139899 0.319650 -0.737407 0.027425 -0.115717 1Cu 4dz2 -0.015592 0.117183 -0.023278 -0.036638 0.131339 0.065114 1Cu 4dxz 0.059486 0.237326 0.062677 -0.075318 -0.254641 0.128355 1Cu 4dyz 0.131434 0.049846 0.073525 0.114473 -0.110009 0.010452 1Cu 4dx2y2 0.049996 -0.372097 -0.244998 0.072079 -0.082094 -0.205075 1Cu 4dxy 0.081349 -0.125540 0.023969 -0.251274 -0.029402 -0.109447 1Cu 1f0 -0.021578 0.004442 0.021308 -0.022103 0.017961 -0.000039 1Cu 1f+1 -0.042605 -0.010770 -0.008520 -0.005912 0.005212 -0.001064 1Cu 1f-1 0.000566 -0.003515 0.008978 -0.034336 -0.032526 -0.000384 1Cu 1f+2 0.019308 -0.014074 -0.005081 -0.012882 0.036245 -0.007809 1Cu 1f-2 -0.001834 -0.001415 0.009872 -0.023707 0.000725 -0.001802 1Cu 1f+3 -0.000170 -0.017159 -0.001061 0.010529 -0.015205 -0.001513 1Cu 1f-3 -0.017733 0.001859 -0.003719 0.005060 0.005054 -0.000794 2C 1s -0.000550 0.000126 -0.000132 0.000052 0.000007 -0.000038 2C 2s -0.001781 0.000213 0.000014 0.000013 0.000126 -0.000049 2C 3s -0.068465 -0.006494 -0.001021 0.006314 -0.011786 0.002198 2C 4s 0.345999 0.031423 0.004367 -0.038985 0.055420 -0.006941 2C 5s 0.824007 0.061879 -0.207493 -0.089834 -0.058122 0.033778 2C 1pz 0.002352 -0.000443 -0.009060 -0.002305 -0.001527 0.000262 2C 1px 0.001275 0.005515 -0.006053 -0.001484 0.001348 -0.000470 2C 1py -0.010837 -0.003869 0.013238 0.006493 0.000416 -0.000863 2C 2pz 0.178323 0.015640 0.061193 0.000473 0.038130 -0.008966 2C 2px 0.041528 -0.062719 0.043789 0.011210 -0.033571 0.010099 2C 2py 0.226076 0.030818 -0.104866 -0.058627 -0.001058 0.008760 2C 3pz 0.205588 0.024642 -0.044824 -0.030145 -0.014595 0.012025 2C 3px 0.058275 -0.008280 -0.021773 0.015132 0.031759 -0.025335 2C 3py 0.079449 0.005798 -0.000217 0.000001 0.006628 0.001329 2C 1dz2 0.023882 0.008370 -0.012526 -0.004091 0.000728 0.002161 2C 1dxz 0.017103 -0.005198 -0.007515 -0.005700 -0.000727 -0.002950 2C 1dyz 0.017502 -0.001723 0.006781 0.000295 0.000931 0.000175 2C 1dx2y2 -0.003631 0.002617 -0.002495 -0.004321 -0.000892 0.001920 2C 1dxy 0.005523 -0.006767 0.000344 0.004814 0.000229 -0.005074 2C 2dz2 0.013304 0.021778 0.037308 0.011548 0.005542 0.001597 2C 2dxz 0.030103 -0.038081 0.007277 -0.003312 0.000665 -0.006487 2C 2dyz 0.069922 0.005790 -0.007548 -0.004109 0.002694 0.004075 2C 2dx2y2 -0.040669 -0.019631 0.040654 0.030749 -0.009242 0.002150 2C 2dxy 0.007601 -0.039887 0.030142 -0.015713 0.019797 -0.017116 2C 1f0 -0.001749 0.019848 -0.000009 0.009281 0.001473 0.000800 2C 1f+1 0.010363 -0.019824 0.006341 -0.006077 0.000080 -0.001029 2C 1f-1 0.008976 0.006180 0.002712 -0.003013 0.004997 -0.000273 2C 1f+2 -0.002620 -0.007507 0.002677 -0.005199 -0.003642 0.001462 2C 1f-2 0.009269 -0.021813 0.002010 -0.000905 -0.004770 -0.001013 2C 1f+3 0.006545 -0.007172 -0.000573 -0.000515 -0.009507 0.002452 2C 1f-3 -0.001385 0.000978 0.000911 0.000150 -0.002527 0.001459 3C 1s -0.000729 -0.000227 -0.000169 0.000146 0.000061 -0.000030 3C 2s -0.001100 -0.000597 0.000608 0.000431 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-0.009858 -0.014755 -0.004050 0.001831 -0.004855 3C 1dxy -0.002799 0.004624 -0.001672 -0.002239 0.004990 0.000193 3C 2dz2 -0.076993 0.006555 0.038467 0.027399 0.022075 0.002535 3C 2dxz -0.056621 -0.013724 0.055669 0.002865 -0.027517 -0.001877 3C 2dyz -0.015252 -0.031849 -0.051764 -0.014846 0.018880 -0.023801 3C 2dx2y2 0.012228 -0.037877 -0.032533 -0.005187 0.007095 -0.023297 3C 2dxy -0.003808 0.040634 -0.021847 -0.012783 0.014869 -0.007816 3C 1f0 0.004304 -0.000219 -0.005138 -0.007801 0.001440 -0.004546 3C 1f+1 0.016782 0.000513 -0.002834 0.005839 0.000456 0.002232 3C 1f-1 0.004726 -0.009900 -0.005735 0.002457 0.000551 -0.000320 3C 1f+2 -0.014543 -0.019746 -0.011557 0.005320 0.001413 -0.003247 3C 1f-2 -0.006544 0.014154 -0.001422 -0.004685 0.001177 -0.000218 3C 1f+3 0.009649 -0.020441 -0.000362 0.003405 -0.015230 0.003201 3C 1f-3 -0.000959 -0.023442 -0.001770 0.005443 -0.004511 -0.000663 4C 1s 0.027756 -0.000938 -0.003963 0.000003 0.001294 -0.000773 4C 2s 0.041321 -0.001561 -0.006819 0.000216 0.002343 -0.001298 4C 3s 0.126371 -0.001316 0.011274 -0.016588 0.003879 0.001233 4C 4s -1.982516 0.062732 0.195981 0.070184 -0.104206 0.048877 4C 5s -0.400571 0.000964 -0.042281 0.009141 0.051597 -0.011811 4C 1pz -0.073800 0.019908 0.009774 0.015656 0.013002 -0.009105 4C 1px -0.020591 -0.060574 0.022128 -0.039299 -0.058624 0.036914 4C 1py -0.051214 -0.010688 0.006374 -0.008586 -0.015601 0.008216 4C 2pz -0.320009 0.191448 0.089642 0.083803 0.124837 0.067038 4C 2px 0.072968 -0.439144 0.106110 -0.256941 -0.389475 -0.182539 4C 2py -0.225161 -0.071611 0.015456 -0.077425 -0.077166 -0.028669 4C 3pz 0.602339 0.048161 -0.185650 -0.071265 -0.005961 -0.005897 4C 3px 0.095620 0.057815 -0.050244 0.019306 0.034232 0.023161 4C 3py 0.450214 0.076400 -0.179585 -0.055404 0.008074 0.013652 4C 1dz2 0.103952 0.025829 -0.027054 0.030588 0.034641 -0.012379 4C 1dxz 0.154535 -0.041504 -0.001758 -0.057293 -0.048912 0.016303 4C 1dyz -0.019381 -0.002906 0.009184 -0.004545 0.006244 -0.001328 4C 1dx2y2 -0.212201 0.006483 0.035450 -0.011226 -0.004550 0.006417 4C 1dxy -0.104146 -0.022855 0.022863 -0.018288 -0.065223 0.018536 4C 2dz2 -0.057298 0.078914 0.102174 0.103381 0.048980 0.040795 4C 2dxz 0.166024 -0.199205 0.081807 -0.049210 -0.084440 -0.091687 4C 2dyz -0.103431 0.012907 -0.071658 -0.026527 -0.005941 0.001560 4C 2dx2y2 -0.251944 -0.022588 0.106595 0.018332 -0.001384 -0.006727 4C 2dxy -0.099355 -0.115038 0.018873 -0.028758 -0.093481 -0.050756 4C 1f0 0.060912 -0.043644 0.020264 0.022512 -0.017253 -0.004188 4C 1f+1 0.099950 0.011600 0.011761 -0.007645 0.016883 -0.001335 4C 1f-1 0.068865 -0.001014 -0.001455 0.005184 0.030477 -0.009979 4C 1f+2 -0.137310 0.037766 0.027919 0.027355 0.038334 -0.005558 4C 1f-2 0.034945 0.042002 0.000021 -0.012421 -0.032163 0.015079 4C 1f+3 -0.056607 0.038062 -0.004309 0.044472 0.017050 -0.003347 4C 1f-3 0.136903 0.041661 -0.044823 0.019283 0.037292 -0.008223 5C 1s 0.010752 0.008264 -0.004450 -0.000509 0.000143 0.001877 5C 2s 0.015480 0.012948 -0.007487 -0.000696 0.000393 0.002805 5C 3s 0.067954 0.027928 0.049518 0.000985 -0.036048 0.039838 5C 4s -0.813535 -0.581915 0.026342 0.014496 0.162524 -0.310107 5C 5s -0.069352 -0.127173 0.023715 0.055771 -0.079458 -0.019700 5C 1pz -0.017382 0.004408 0.010461 -0.015880 0.016859 -0.016752 5C 1px 0.005644 -0.063976 -0.020227 0.050494 -0.043700 0.033866 5C 1py 0.022526 0.013004 0.002274 0.013851 -0.013001 0.015980 5C 2pz -0.042315 0.074314 0.243888 -0.058914 0.052799 0.060107 5C 2px -0.050254 -0.497933 -0.046937 0.391074 -0.295681 -0.154326 5C 2py 0.247642 0.015178 -0.246276 0.031860 0.003637 -0.041760 5C 3pz 0.036443 0.056041 0.102231 0.044879 0.009768 0.005247 5C 3px 0.017426 0.110791 0.081670 -0.019420 0.051491 0.049600 5C 3py -0.188688 -0.099525 -0.110258 -0.042606 -0.018957 -0.012665 5C 1dz2 0.077947 0.052039 -0.009075 -0.029443 0.006399 0.003982 5C 1dxz 0.069898 0.022596 -0.033966 0.040167 -0.009206 0.021520 5C 1dyz 0.011676 0.003254 -0.018121 0.024642 -0.023730 0.015205 5C 1dx2y2 -0.052597 -0.086458 0.007770 0.038260 -0.030024 -0.003438 5C 1dxy -0.029101 0.007295 0.022978 -0.043537 0.058933 -0.028016 5C 2dz2 -0.015905 0.120258 0.132488 -0.000137 0.006830 0.054891 5C 2dxz 0.022579 -0.072473 -0.023160 0.073029 -0.012396 -0.038338 5C 2dyz 0.123344 -0.029906 -0.045059 0.024656 -0.073006 0.007192 5C 2dx2y2 -0.187930 -0.165964 0.151837 0.120515 -0.059856 -0.044813 5C 2dxy -0.019059 0.169889 0.103079 -0.068458 0.065035 0.084256 5C 1f0 -0.033894 -0.017861 -0.007418 0.017993 -0.034171 0.009722 5C 1f+1 -0.060162 0.040031 0.023239 -0.011990 0.036107 -0.006742 5C 1f-1 -0.015448 0.006632 -0.032563 0.008350 -0.001438 0.003657 5C 1f+2 0.056136 0.036694 -0.005016 -0.011271 0.016542 -0.001195 5C 1f-2 -0.043072 -0.019016 0.013961 -0.051863 0.026772 -0.023056 5C 1f+3 0.066998 0.092384 0.000663 -0.047435 -0.002830 0.009757 5C 1f-3 -0.135082 0.011681 0.045963 0.007076 -0.002924 -0.003455 6C 1s -0.013095 -0.008099 -0.004544 -0.000362 0.000148 -0.001840 6C 2s -0.019406 -0.012661 -0.007619 -0.000510 0.000400 -0.002727 6C 3s -0.048685 -0.029252 0.048751 0.002594 -0.036542 -0.038764 6C 4s 0.859176 0.577814 0.034484 -0.000289 0.164389 0.300695 6C 5s 0.078911 0.121666 0.027340 0.046234 -0.075358 0.024797 6C 1pz -0.018090 0.004417 -0.010737 0.015831 -0.017443 -0.016254 6C 1px 0.002714 -0.063691 0.020992 -0.050768 0.044629 0.033509 6C 1py 0.024903 0.012632 -0.001805 -0.014141 0.013441 0.015492 6C 2pz -0.095164 0.072735 -0.246363 0.059628 -0.052130 0.059050 6C 2px -0.083480 -0.487281 0.053856 -0.385863 0.301930 -0.157455 6C 2py 0.336885 0.010149 0.249793 -0.038802 -0.005972 -0.038285 6C 3pz 0.061111 0.057509 -0.101953 -0.044826 -0.003880 0.000015 6C 3px 0.031229 0.109034 -0.080769 0.020193 -0.046724 0.046699 6C 3py -0.224305 -0.099917 0.107305 0.046294 0.007998 -0.006603 6C 1dz2 -0.088189 -0.051132 -0.009798 -0.028098 0.006784 -0.004302 6C 1dxz -0.078735 -0.021250 -0.034753 0.041293 -0.009440 -0.020972 6C 1dyz -0.017745 -0.003493 -0.018344 0.024771 -0.023993 -0.014770 6C 1dx2y2 0.068345 0.085025 0.008016 0.037592 -0.030053 0.003151 6C 1dxy 0.033098 -0.006487 0.023799 -0.043959 0.059449 0.027682 6C 2dz2 0.010216 -0.118550 0.133105 0.001193 0.006717 -0.054551 6C 2dxz -0.041335 0.072776 -0.024712 0.074328 -0.012913 0.037793 6C 2dyz -0.109035 0.027132 -0.047583 0.025019 -0.074025 -0.005332 6C 2dx2y2 0.210598 0.161598 0.151746 0.115860 -0.063466 0.047174 6C 2dxy 0.041842 -0.165957 0.106385 -0.068750 0.065203 -0.082334 6C 1f0 -0.029134 -0.016540 0.007500 -0.017775 0.034231 0.009793 6C 1f+1 -0.054268 0.039299 -0.024005 0.012630 -0.036155 -0.007056 6C 1f-1 -0.017145 0.006767 0.032324 -0.007779 0.001290 0.003269 6C 1f+2 0.055988 0.035214 0.005121 0.010374 -0.017380 -0.000898 6C 1f-2 -0.047084 -0.019061 -0.014527 0.052520 -0.026765 -0.022648 6C 1f+3 0.073243 0.091628 -0.000403 0.046426 0.002023 0.009902 6C 1f-3 -0.141779 0.012660 -0.047207 -0.004970 0.002729 -0.003610 7C 1s -0.030218 0.000779 -0.004095 0.000174 0.001272 0.000715 7C 2s -0.045465 0.001294 -0.006992 0.000423 0.002245 0.001171 7C 3s -0.106075 0.001944 0.008915 -0.012579 0.009706 -0.000875 7C 4s 2.030735 -0.055004 0.214596 0.041139 -0.131558 -0.047720 7C 5s 0.424338 -0.005589 -0.042700 0.010518 0.063358 0.016731 7C 1pz -0.076782 0.019524 -0.009989 -0.015184 -0.013033 -0.009662 7C 1px -0.019263 -0.060481 -0.022515 0.038940 0.059695 0.036766 7C 1py -0.052921 -0.011112 -0.006761 0.008891 0.016121 0.007986 7C 2pz -0.420101 0.188348 -0.087580 -0.081890 -0.136693 0.068180 7C 2px 0.060233 -0.431305 -0.111866 0.250551 0.394801 -0.181019 7C 2py -0.285402 -0.073503 -0.017276 0.078462 0.073360 -0.027735 7C 3pz 0.627011 0.043125 0.185652 0.078807 0.009399 0.008593 7C 3px 0.096685 0.055934 0.048331 -0.020528 -0.036788 0.025243 7C 3py 0.462795 0.073494 0.180149 0.056599 -0.007656 0.021737 7C 1dz2 -0.108482 -0.026504 -0.027742 0.031424 0.034831 0.012070 7C 1dxz -0.166911 0.040245 -0.002661 -0.055853 -0.049530 -0.016837 7C 1dyz 0.020777 0.003410 0.009221 -0.005253 0.006074 0.001005 7C 1dx2y2 0.228963 -0.005292 0.036177 -0.012338 -0.004581 -0.005556 7C 1dxy 0.112542 0.022355 0.023962 -0.018696 -0.065753 -0.018356 7C 2dz2 0.032348 -0.078556 0.101412 0.101599 0.048356 -0.039551 7C 2dxz -0.186200 0.195473 0.083175 -0.045364 -0.088208 0.091749 7C 2dyz 0.082541 -0.012471 -0.070304 -0.028521 -0.011408 0.000268 7C 2dx2y2 0.272789 0.024169 0.109071 0.015052 -0.001239 0.005589 7C 2dxy 0.103111 0.112035 0.021671 -0.029316 -0.097304 0.050043 7C 1f0 0.064943 -0.042951 -0.020413 -0.023166 0.017775 -0.004068 7C 1f+1 0.109528 0.010885 -0.011181 0.007362 -0.017793 -0.001405 7C 1f-1 0.068121 -0.001322 0.002359 -0.005682 -0.031180 -0.009998 7C 1f+2 -0.143957 0.036476 -0.028354 -0.025892 -0.038817 -0.005800 7C 1f-2 0.033331 0.043221 0.000061 0.011618 0.031241 0.015120 7C 1f+3 -0.057818 0.036899 0.003525 -0.043199 -0.018138 -0.003371 7C 1f-3 0.141534 0.042133 0.045998 -0.020977 -0.037804 -0.008474 8C 1s 0.000639 0.000226 -0.000163 0.000136 0.000068 0.000036 8C 2s 0.001280 0.000573 0.000618 0.000404 -0.000316 -0.000195 8C 3s 0.018535 0.011757 -0.049631 -0.015885 0.029395 0.024737 8C 4s -0.052440 -0.067380 0.289384 0.078527 -0.151703 -0.123667 8C 5s -0.185539 -0.210439 0.096483 -0.023561 0.116001 0.010957 8C 1pz 0.020762 -0.002232 0.019345 0.005451 -0.001400 -0.001735 8C 1px 0.005613 0.005286 0.004981 0.003796 -0.001736 -0.001162 8C 1py 0.008956 0.001766 0.001232 0.002203 0.003069 0.002726 8C 2pz -0.161327 0.064359 -0.216216 -0.039865 0.040525 0.038975 8C 2px -0.057345 -0.050126 -0.072941 -0.066632 0.031513 0.033832 8C 2py -0.077908 -0.065750 0.098669 0.006410 -0.075271 -0.063852 8C 3pz 0.025928 0.016085 -0.000559 -0.004451 0.005912 0.009132 8C 3px 0.025487 -0.002724 -0.018761 0.032025 -0.022276 -0.026276 8C 3py -0.047574 -0.049404 0.045953 0.012489 0.006855 -0.017198 8C 1dz2 -0.015218 -0.002613 -0.009225 -0.003301 -0.002151 -0.002326 8C 1dxz -0.008159 0.002739 -0.001489 -0.000087 0.003099 0.002527 8C 1dyz 0.019611 0.007968 0.004092 0.002865 0.002122 0.003926 8C 1dx2y2 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1f+1 -0.024343 0.067913 -0.045129 0.026790 -0.049650 -0.012886 34O 1f-1 -0.007206 -0.029118 -0.023870 -0.040746 -0.005769 0.008939 34O 1f+2 -0.038303 -0.015995 0.016306 0.038183 0.009062 -0.002170 34O 1f-2 0.035725 -0.012309 -0.010401 0.013759 -0.023474 -0.024606 34O 1f+3 0.108591 0.056663 0.019961 0.050707 -0.048197 -0.016307 34O 1f-3 -0.050054 -0.097092 -0.022498 -0.042162 0.013853 -0.010002 35O 1s -0.002258 -0.000416 0.000040 -0.001212 -0.001554 -0.002124 35O 2s -0.011801 -0.002458 -0.000705 -0.003187 -0.003773 -0.006864 35O 3s 0.238972 0.049353 0.023590 0.026122 0.022836 0.085938 35O 4s -0.780551 -0.141196 -0.050644 -0.111226 -0.113236 -0.292990 35O 5s 0.015853 -0.477791 -0.196717 0.592225 0.856650 0.255968 35O 1pz 0.033485 -0.002554 -0.008608 0.002750 -0.011534 -0.005452 35O 1px 0.071998 0.025590 0.010309 -0.007951 -0.028353 0.001467 35O 1py 0.039698 0.005792 0.022044 -0.014837 -0.002505 -0.003223 35O 2pz -0.118307 -0.019537 0.011313 0.014517 0.084347 0.039649 35O 2px -0.525547 -0.155984 -0.080618 0.059577 0.165557 -0.046545 35O 2py -0.235981 -0.056874 -0.084242 0.092689 0.059018 0.008219 35O 3pz -0.196442 0.147303 0.132296 -0.198429 -0.346738 -0.141899 35O 3px -0.117680 -0.170724 -0.037359 0.274526 0.326309 0.119558 35O 3py -0.253768 -0.061262 -0.115330 -0.136494 -0.057401 -0.071744 35O 1dz2 0.125429 0.080428 0.295226 0.003318 -0.089276 -0.081855 35O 1dxz 0.087529 -0.110683 -0.094196 0.244816 0.318843 0.260535 35O 1dyz -0.124842 -0.021018 -0.154582 -0.211464 -0.238772 -0.200271 35O 1dx2y2 -0.035082 0.118675 0.081390 -0.124929 -0.217560 -0.168993 35O 1dxy 0.025997 0.066561 0.204205 0.034084 0.002859 -0.016954 35O 2dz2 0.036751 -0.039833 -0.192308 -0.023483 0.024966 0.053427 35O 2dxz -0.107079 0.037053 0.061024 -0.166107 -0.199502 -0.185236 35O 2dyz 0.079319 -0.009894 0.112317 0.156370 0.186770 0.137279 35O 2dx2y2 -0.130399 -0.099604 -0.080216 0.103371 0.199818 0.124649 35O 2dxy -0.167822 -0.093137 -0.188808 0.016843 0.046057 0.010817 35O 1f0 0.073678 0.026228 0.022795 -0.000378 -0.004602 0.002352 35O 1f+1 0.059316 0.014818 -0.005865 -0.034693 -0.036364 -0.002140 35O 1f-1 0.042281 0.019622 0.017630 -0.026830 -0.025556 -0.027313 35O 1f+2 -0.090405 -0.032492 0.011548 -0.022369 0.000290 -0.018449 35O 1f-2 -0.045747 -0.012081 0.032156 0.018523 0.039984 0.017180 35O 1f+3 0.023701 0.000270 -0.018482 -0.010239 -0.047529 -0.027550 35O 1f-3 0.149062 0.059190 0.080924 -0.043162 -0.066890 -0.026263 690 691 692 693 694 695 6.63311 6.63558 6.75486 6.75898 6.76082 6.76680 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000407 -0.000647 -0.008721 -0.000886 0.000263 0.001490 0Cu 2s 0.000656 -0.001165 -0.023342 -0.002535 0.001078 0.004253 0Cu 3s 0.006717 -0.010884 -0.158981 -0.016412 0.005401 0.027593 0Cu 4s -0.012107 0.020529 0.386078 0.041507 -0.016816 -0.069645 0Cu 5s 0.019779 -0.069148 -1.777942 -0.200382 0.090580 0.325919 0Cu 6s -0.016736 -0.030374 0.424632 0.049171 -0.012487 -0.077319 0Cu 1pz -0.011739 0.008735 0.000443 -0.002335 -0.000627 -0.000543 0Cu 1px -0.001651 0.004856 -0.000852 -0.001061 -0.000458 0.000099 0Cu 1py -0.009752 -0.011576 -0.000843 -0.000607 0.002448 0.000662 0Cu 2pz 0.047116 -0.034864 -0.001902 0.004062 0.001132 0.004366 0Cu 2px 0.006515 -0.019340 0.006779 0.003457 -0.000024 -0.000709 0Cu 2py 0.039007 0.046541 0.004963 0.001038 -0.004366 -0.001802 0Cu 3pz -0.062775 0.044141 0.003716 0.051685 0.013503 -0.029974 0Cu 3px -0.007373 0.023622 -0.045136 0.003743 0.020261 0.004262 0Cu 3py -0.050282 -0.062879 -0.024260 0.013636 -0.052897 -0.006798 0Cu 1dz2 0.005481 -0.002862 -0.010096 -0.005491 -0.000163 -0.001408 0Cu 1dxz -0.008613 0.009049 -0.014872 0.004140 0.001405 0.004855 0Cu 1dyz 0.002011 0.003616 -0.002919 0.001483 0.003699 -0.003631 0Cu 1dx2y2 0.000792 0.002007 0.020185 0.003934 0.001544 -0.003902 0Cu 1dxy -0.008005 -0.010596 0.006696 0.002798 -0.005703 -0.004096 0Cu 2dz2 -0.009069 0.003007 0.042455 0.027457 -0.001574 0.021163 0Cu 2dxz 0.013283 -0.018299 0.057584 -0.014340 -0.005585 -0.018292 0Cu 2dyz -0.004659 -0.005107 0.018490 0.017010 -0.016665 0.062826 0Cu 2dx2y2 -0.001638 0.001986 -0.078336 -0.012163 -0.005268 0.023040 0Cu 2dxy 0.012400 0.019712 -0.023986 -0.002076 0.019216 0.035324 0Cu 3dz2 -0.017579 0.021825 -0.214050 -0.152024 0.025425 -0.208244 0Cu 3dxz 0.033651 -0.001479 -0.252032 0.035105 0.021745 0.088650 0Cu 3dyz 0.004498 -0.016373 -0.132809 -0.230650 0.083010 -0.607559 0Cu 3dx2y2 0.000820 -0.045991 0.351819 0.028453 0.008314 -0.153543 0Cu 3dxy 0.030722 0.017242 0.101182 -0.057180 -0.044110 -0.284145 0Cu 4pz -0.485998 0.384478 0.007976 -0.496242 -0.121981 0.176466 0Cu 4px -0.081845 0.235083 0.237199 -0.089528 -0.161001 -0.015475 0Cu 4py -0.424801 -0.467870 0.121822 -0.120590 0.512947 0.087181 0Cu 4dz2 -0.073720 0.087257 -0.001779 0.129639 -0.001465 0.263866 0Cu 4dxz 0.145408 -0.051248 -0.065375 -0.106061 -0.011648 0.025273 0Cu 4dyz -0.043323 -0.016707 0.109870 0.230829 -0.135125 0.772010 0Cu 4dx2y2 -0.027317 -0.121696 0.142960 0.028067 -0.051082 0.093338 0Cu 4dxy 0.085234 0.113281 0.078905 0.045433 0.073999 0.329824 0Cu 1f0 -0.018437 -0.056309 -0.017368 -0.001689 0.054336 -0.016963 0Cu 1f+1 -0.025774 0.012638 0.020572 -0.003929 -0.000427 0.030380 0Cu 1f-1 -0.107338 -0.010626 0.013348 -0.085409 0.043832 -0.005148 0Cu 1f+2 0.058687 -0.075746 0.008543 0.054393 0.043079 -0.041219 0Cu 1f-2 -0.042080 -0.065534 0.024037 0.017697 0.053090 0.073866 0Cu 1f+3 -0.008039 0.063850 0.024878 -0.026550 -0.041624 -0.003648 0Cu 1f-3 -0.019446 -0.024955 0.012724 -0.015708 0.022866 -0.039303 1Cu 1s -0.000416 0.000671 -0.008714 -0.000836 0.000296 0.001548 1Cu 2s -0.000677 0.001215 -0.023345 -0.002452 0.001137 0.004352 1Cu 3s -0.006876 0.011303 -0.158899 -0.015589 0.005950 0.028556 1Cu 4s 0.012466 -0.021380 0.386077 0.040077 -0.017864 -0.071244 1Cu 5s -0.019946 0.070193 -1.777445 -0.198666 0.093302 0.325662 1Cu 6s 0.015789 0.031220 0.423661 0.049044 -0.012127 -0.075334 1Cu 1pz -0.011801 0.008705 -0.000462 0.002326 0.000594 0.000543 1Cu 1px -0.001690 0.004867 0.000811 0.001017 0.000451 -0.000182 1Cu 1py -0.009822 -0.011523 0.000836 0.000624 -0.002389 -0.000653 1Cu 2pz 0.047395 -0.034725 0.001984 -0.004030 -0.000992 -0.004380 1Cu 2px 0.006690 -0.019385 -0.006588 -0.003254 0.000044 0.001097 1Cu 2py 0.039319 0.046284 -0.004931 -0.001115 0.004123 0.001761 1Cu 3pz -0.063541 0.043758 -0.003932 -0.051697 -0.013776 0.030160 1Cu 3px -0.007853 0.023709 0.044523 -0.004321 -0.020180 -0.005486 1Cu 3py -0.051137 -0.062035 0.024204 -0.013458 0.053290 0.006920 1Cu 1dz2 -0.005653 0.002817 -0.010052 -0.005603 -0.000163 -0.001397 1Cu 1dxz 0.008996 -0.009073 -0.015038 0.004111 0.001325 0.004847 1Cu 1dyz -0.002052 -0.003632 -0.002845 0.001401 0.003684 -0.003797 1Cu 1dx2y2 -0.000819 -0.001914 0.020261 0.004094 0.001561 -0.003862 1Cu 1dxy 0.008237 0.010420 0.006840 0.002810 -0.005762 -0.004012 1Cu 2dz2 0.009584 -0.002889 0.042446 0.027790 -0.001558 0.021194 1Cu 2dxz -0.014434 0.018346 0.058067 -0.014151 -0.005409 -0.018296 1Cu 2dyz 0.004708 0.005091 0.018410 0.017261 -0.016694 0.063220 1Cu 2dx2y2 0.001704 -0.002259 -0.078596 -0.012611 -0.005355 0.023033 1Cu 2dxy -0.013149 -0.019169 -0.024364 -0.002031 0.019364 0.035123 1Cu 3dz2 0.016245 -0.021892 -0.214975 -0.153250 0.025515 -0.209439 1Cu 3dxz -0.030713 0.001476 -0.253249 0.034020 0.021630 0.088125 1Cu 3dyz -0.004059 0.017043 -0.133787 -0.231466 0.083472 -0.608095 1Cu 3dx2y2 -0.000813 0.046595 0.352632 0.029402 0.008571 -0.153858 1Cu 3dxy -0.028279 -0.018734 0.101691 -0.057693 -0.044257 -0.283731 1Cu 4pz -0.481827 0.384905 -0.006687 0.495092 0.122372 -0.178960 1Cu 4px -0.079515 0.234068 -0.233155 0.092247 0.159608 0.022472 1Cu 4py -0.419708 -0.471820 -0.122353 0.120586 -0.511261 -0.087953 1Cu 4dz2 0.073164 -0.087274 -0.002514 0.129128 -0.000936 0.263143 1Cu 4dxz -0.142283 0.049691 -0.068580 -0.106173 -0.010873 0.024034 1Cu 4dyz 0.043471 0.016622 0.111303 0.227706 -0.132145 0.768008 1Cu 4dx2y2 0.025705 0.123398 0.147752 0.030437 -0.051805 0.097786 1Cu 4dxy -0.083104 -0.113771 0.081447 0.046636 0.074756 0.329679 1Cu 1f0 -0.018881 -0.056588 0.017181 0.001956 -0.054189 0.016946 1Cu 1f+1 -0.026201 0.012525 -0.020535 0.003921 0.000455 -0.030566 1Cu 1f-1 -0.107331 -0.010342 -0.013561 0.085615 -0.043368 0.004892 1Cu 1f+2 0.058452 -0.075860 -0.008762 -0.054137 -0.042946 0.041091 1Cu 1f-2 -0.042089 -0.065361 -0.023870 -0.017379 -0.052774 -0.073910 1Cu 1f+3 -0.007994 0.064050 -0.024837 0.026579 0.041602 0.003837 1Cu 1f-3 -0.019674 -0.024994 -0.012848 0.015648 -0.022825 0.039330 2C 1s 0.002129 0.000116 -0.002213 -0.001713 0.000459 -0.003779 2C 2s -0.001982 0.000449 0.000239 -0.000449 0.000125 -0.001866 2C 3s 0.376232 -0.032590 -0.181333 -0.119202 0.029476 -0.216206 2C 4s -2.028320 0.184026 1.128508 0.710042 -0.183408 1.299042 2C 5s -0.001310 0.008760 -0.502682 -0.621176 0.160569 -1.440492 2C 1pz 0.052399 -0.004345 -0.024909 -0.019887 0.006380 -0.019769 2C 1px 0.010943 -0.000346 -0.011036 0.018237 -0.008945 -0.013600 2C 1py 0.032253 -0.006355 -0.013340 -0.001801 -0.000173 -0.011762 2C 2pz -1.196642 0.109374 0.739196 0.530757 -0.169395 0.787582 2C 2px -0.216915 0.009282 0.211886 -0.170182 0.126116 0.269539 2C 2py -0.831380 0.124817 0.489704 0.220146 -0.045453 0.505808 2C 3pz -0.128759 0.017729 -0.100056 -0.096456 0.009365 -0.254496 2C 3px -0.008229 0.009251 -0.045159 -0.056930 0.051234 -0.060209 2C 3py -0.124328 0.017626 0.028306 -0.030362 0.022865 -0.105669 2C 1dz2 -0.038434 0.007795 0.015063 0.049058 -0.012946 0.014989 2C 1dxz -0.019292 0.004261 0.024273 -0.051796 0.013899 0.037079 2C 1dyz -0.045071 0.000372 0.024349 0.021406 -0.008629 0.034371 2C 1dx2y2 0.015469 0.001950 -0.011169 -0.007351 -0.002148 -0.013819 2C 1dxy -0.006672 0.001137 0.013501 -0.045848 0.022203 0.023907 2C 2dz2 -0.273586 0.033180 0.137629 0.218314 -0.069102 0.124398 2C 2dxz -0.112800 0.031266 0.098338 -0.183495 0.063504 0.123518 2C 2dyz -0.415605 0.038214 0.282738 0.184965 -0.024178 0.320603 2C 2dx2y2 0.119539 -0.033298 -0.066775 -0.039147 0.050669 -0.064958 2C 2dxy -0.074393 -0.003806 0.087901 -0.140608 -0.024078 0.140809 2C 1f0 -0.018256 0.004740 -0.007111 0.106901 -0.023628 -0.021818 2C 1f+1 -0.015288 0.004397 0.040745 -0.082993 0.019286 0.062543 2C 1f-1 -0.070547 0.005438 0.028636 0.053776 -0.021077 0.042594 2C 1f+2 0.028756 0.002848 -0.017605 -0.059637 0.012494 -0.023538 2C 1f-2 -0.027987 0.000443 0.031642 -0.098215 0.038261 0.061632 2C 1f+3 -0.006050 0.005646 0.016371 -0.041178 0.021822 0.017654 2C 1f-3 -0.003268 -0.008727 0.005001 0.025865 -0.004818 0.014263 3C 1s 0.000082 -0.002086 -0.000904 0.001466 -0.000146 0.004173 3C 2s 0.000468 0.002051 0.000905 0.000673 -0.000176 0.001393 3C 3s -0.037052 -0.375738 -0.110856 0.090837 -0.005732 0.271170 3C 4s 0.211096 2.023335 0.700870 -0.535558 0.041141 -1.634729 3C 5s 0.000696 -0.001514 -0.089412 0.562206 -0.072021 1.565988 3C 1pz -0.006242 -0.029393 -0.008498 -0.000424 -0.008610 0.013622 3C 1px -0.003232 -0.018994 -0.006223 0.012329 0.022701 0.008426 3C 1py 0.004654 0.052011 0.018329 -0.007111 0.007075 -0.031366 3C 2pz 0.124454 0.746458 0.285012 -0.114569 0.111875 -0.580797 3C 2px 0.064935 0.473458 0.193045 -0.262650 -0.275879 -0.348698 3C 2py -0.119390 -1.175705 -0.481543 0.299113 -0.097422 1.051049 3C 3pz 0.013382 0.108960 0.038846 0.053473 -0.006839 0.076487 3C 3px 0.013249 0.073972 0.035661 -0.017628 -0.034380 0.071293 3C 3py -0.017090 -0.119748 0.031932 -0.097463 0.009123 -0.281690 3C 1dz2 -0.005553 -0.012416 -0.003135 0.014395 0.027096 0.005696 3C 1dxz -0.001134 0.017742 0.007549 -0.023383 -0.035500 -0.013379 3C 1dyz -0.000816 -0.037498 -0.011456 0.003784 -0.029460 0.036728 3C 1dx2y2 -0.007637 -0.038011 -0.015129 -0.002319 -0.042982 0.037127 3C 1dxy -0.001751 -0.028469 -0.007421 0.023530 0.060014 0.026749 3C 2dz2 0.001622 -0.083824 -0.023736 0.013179 0.088376 0.101303 3C 2dxz 0.034693 0.148185 0.049640 -0.018837 -0.127081 -0.145358 3C 2dyz -0.031448 -0.362424 -0.158798 0.090429 -0.122536 0.367107 3C 2dx2y2 -0.049486 -0.250012 -0.100114 0.022100 -0.156029 0.176336 3C 2dxy -0.028939 -0.237550 -0.100705 0.153835 0.209821 0.208161 3C 1f0 -0.007627 -0.041717 -0.011228 0.015593 -0.003968 0.024793 3C 1f+1 -0.009236 -0.000930 -0.001026 -0.008521 0.016595 -0.011074 3C 1f-1 0.002993 0.000588 -0.003468 -0.017322 -0.048652 0.009779 3C 1f+2 -0.001484 -0.048807 -0.008632 -0.015789 -0.093792 0.045065 3C 1f-2 0.000362 -0.034163 -0.014314 0.041917 0.063228 0.042041 3C 1f+3 0.002381 0.039794 0.009777 -0.041031 -0.110524 -0.050240 3C 1f-3 -0.005752 -0.015823 -0.016727 -0.022981 -0.116425 0.032806 4C 1s -0.005907 -0.000387 -0.000830 0.001133 -0.000025 0.001685 4C 2s -0.000423 -0.001389 -0.006706 -0.002178 0.001151 -0.006844 4C 3s -0.876068 0.072298 0.566954 0.393674 -0.102194 0.805320 4C 4s 4.402417 -0.326961 -2.650916 -1.893325 0.472659 -3.728031 4C 5s 0.531748 -0.091028 -0.487674 -0.484957 0.153976 -1.253014 4C 1pz 0.062830 0.001320 -0.022434 -0.030134 0.008668 -0.012185 4C 1px 0.011263 0.005679 -0.010070 0.047400 -0.016171 -0.015325 4C 1py 0.034492 -0.013839 -0.013966 0.002949 -0.001906 -0.008818 4C 2pz -0.412388 0.098500 0.145078 0.215269 -0.090449 -0.061139 4C 2px -0.066345 0.063366 0.146106 -0.545893 0.193841 0.245191 4C 2py -0.214587 0.005379 0.096606 -0.104652 0.041325 0.036730 4C 3pz 0.030787 -0.033221 -0.691344 -0.764619 0.225785 -1.756525 4C 3px -0.006490 -0.035743 -0.140306 -0.001466 -0.005239 -0.354878 4C 3py 0.054438 0.020517 -0.523134 -0.481207 0.127778 -1.220817 4C 1dz2 -0.045035 0.021815 0.014030 -0.039751 0.043489 0.022078 4C 1dxz -0.078137 0.013740 -0.004468 0.094305 -0.075147 0.004377 4C 1dyz 0.014354 -0.012451 -0.015986 -0.020911 -0.030485 -0.018608 4C 1dx2y2 0.119710 0.011129 -0.026732 -0.033896 -0.044393 -0.053144 4C 1dxy 0.060404 -0.000481 -0.027907 0.062146 0.050118 -0.058416 4C 2dz2 0.359939 -0.051798 -0.368245 0.156689 0.022964 -0.404035 4C 2dxz 0.006845 -0.006396 0.036459 -0.540054 0.068515 0.221309 4C 2dyz 0.737467 -0.071804 -0.567775 -0.347865 -0.003485 -0.608047 4C 2dx2y2 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0.006279 -0.012434 -0.022712 -0.008599 8C 1py 0.004535 0.052032 -0.018269 0.007016 -0.007170 0.031416 8C 2pz 0.123143 0.747262 -0.283857 0.113938 -0.111734 0.580482 8C 2px 0.064766 0.475436 -0.193599 0.263434 0.275291 0.351702 8C 2py -0.116705 -1.176194 0.479338 -0.295875 0.099891 -1.052651 8C 3pz 0.013200 0.109650 -0.039804 -0.051546 0.006376 -0.076379 8C 3px 0.013324 0.073394 -0.034030 0.017896 0.034361 -0.072768 8C 3py -0.017325 -0.119983 -0.031548 0.096569 -0.010354 0.282106 8C 1dz2 0.005616 0.012460 -0.003215 0.014364 0.026822 0.005803 8C 1dxz 0.001058 -0.017809 0.007637 -0.023397 -0.035693 -0.013572 8C 1dyz 0.000689 0.037365 -0.011321 0.003599 -0.029671 0.036638 8C 1dx2y2 0.007524 0.037962 -0.015025 -0.002420 -0.042987 0.036981 8C 1dxy 0.001784 0.028766 -0.007491 0.023591 0.059798 0.027105 8C 2dz2 -0.002479 0.083285 -0.022866 0.013365 0.087443 0.100982 8C 2dxz -0.033736 -0.148222 0.048435 -0.018596 -0.127324 -0.146178 8C 2dyz 0.030396 0.362501 -0.158429 0.089781 -0.123230 0.367815 8C 2dx2y2 0.049090 0.250176 -0.100042 0.021388 -0.156405 0.176377 8C 2dxy 0.029348 0.238544 -0.100451 0.153243 0.209290 0.208545 8C 1f0 -0.007701 -0.041823 0.011385 -0.015469 0.003877 -0.024881 8C 1f+1 -0.009179 -0.000978 0.000977 0.008316 -0.017018 0.011047 8C 1f-1 0.003091 0.000868 0.003399 0.017387 0.048312 -0.009570 8C 1f+2 -0.001182 -0.048592 0.008301 0.016063 0.093801 -0.044694 8C 1f-2 0.000378 -0.034575 0.014227 -0.041861 -0.062769 -0.042520 8C 1f+3 0.002297 0.039912 -0.009789 0.040897 0.109840 0.050699 8C 1f-3 -0.005597 -0.015492 0.016582 0.023394 0.117214 -0.032356 9C 1s -0.002121 -0.000105 -0.002208 -0.001701 0.000499 -0.003778 9C 2s 0.001992 -0.000448 0.000237 -0.000388 0.000136 -0.001876 9C 3s -0.375716 0.033201 -0.180850 -0.121518 0.031329 -0.215569 9C 4s 2.024415 -0.187315 1.125295 0.718588 -0.193989 1.296467 9C 5s 0.001337 -0.006195 -0.499207 -0.646669 0.171158 -1.432253 9C 1pz 0.052324 -0.004460 0.024856 0.019612 -0.006480 0.019857 9C 1px 0.011163 -0.000291 0.011224 -0.018234 0.008759 0.013659 9C 1py 0.032245 -0.006352 0.013464 0.001567 0.000442 0.011953 9C 2pz -1.195334 0.111699 -0.736565 -0.532405 0.174354 -0.786758 9C 2px -0.217859 0.008541 -0.213723 0.168002 -0.121847 -0.270994 9C 2py -0.828517 0.125194 -0.489068 -0.220500 0.044655 -0.506888 9C 3pz -0.130309 0.017564 0.096535 0.098741 -0.009410 0.251263 9C 3px -0.003648 0.008627 0.052435 0.062030 -0.051323 0.065273 9C 3py -0.122783 0.017425 -0.025892 0.032684 -0.025827 0.106720 9C 1dz2 0.037927 -0.007700 0.014752 0.049351 -0.012961 0.014831 9C 1dxz 0.019639 -0.004436 0.024483 -0.052023 0.013896 0.037246 9C 1dyz 0.045277 -0.000490 0.024244 0.022073 -0.009008 0.034237 9C 1dx2y2 -0.015171 -0.001977 -0.011197 -0.006794 -0.002259 -0.013922 9C 1dxy 0.006738 -0.001117 0.013570 -0.045268 0.021951 0.023601 9C 2dz2 0.273785 -0.032807 0.138997 0.220657 -0.068691 0.127438 9C 2dxz 0.111425 -0.032073 0.095791 -0.186090 0.064228 0.119633 9C 2dyz 0.416120 -0.039732 0.282562 0.185505 -0.026196 0.320217 9C 2dx2y2 -0.117075 0.032210 -0.065384 -0.037182 0.052204 -0.065835 9C 2dxy 0.071882 0.004586 0.084654 -0.140934 -0.022694 0.137922 9C 1f0 -0.018205 0.004710 0.007278 -0.108063 0.023635 0.021643 9C 1f+1 -0.015492 0.004481 -0.040321 0.081170 -0.018890 -0.061494 9C 1f-1 -0.069925 0.005582 -0.028562 -0.053837 0.021401 -0.042530 9C 1f+2 0.029224 0.002851 0.017195 0.060779 -0.013201 0.023728 9C 1f-2 -0.028565 0.000647 -0.031852 0.098588 -0.037871 -0.061375 9C 1f+3 -0.006296 0.005865 -0.016787 0.041799 -0.022176 -0.017449 9C 1f-3 -0.003003 -0.008458 -0.005151 -0.027128 0.005640 -0.013392 10H 1s 0.000720 0.008261 0.000862 -0.036788 -0.004485 0.002127 10H 2s -0.018927 0.028757 0.013242 -0.034681 -0.062559 -0.031621 10H 3s -0.079334 0.004090 0.065001 0.050529 -0.023139 0.132082 10H 1pz -0.000320 0.004854 0.004183 0.005510 -0.011617 -0.005169 10H 1px 0.010812 -0.007833 -0.009244 0.025693 0.009482 -0.003627 10H 1py -0.000148 0.006691 0.000915 -0.007272 0.002765 -0.009695 11H 1s -0.007874 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1dyz 0.016249 0.341317 0.194435 0.056092 0.305538 -0.217787 30O 1dx2y2 0.019729 -0.061854 -0.097412 0.125367 0.289051 0.127858 30O 1dxy 0.010151 0.350405 0.165342 0.067822 0.078753 -0.340146 30O 2dz2 -0.085180 -0.225823 -0.210572 0.156055 -0.084934 0.171350 30O 2dxz 0.027841 -0.042211 0.077206 -0.106940 0.127899 0.088524 30O 2dyz -0.008435 -0.325576 -0.159782 -0.000328 -0.152532 0.253626 30O 2dx2y2 -0.011244 0.102549 0.101212 -0.057385 -0.082497 -0.191178 30O 2dxy 0.008482 -0.146127 -0.108305 -0.136899 -0.083168 0.201502 30O 1f0 0.014542 0.036469 0.008132 0.005727 0.055442 0.003700 30O 1f+1 -0.036598 -0.032230 -0.069444 0.079863 -0.090819 0.001650 30O 1f-1 -0.045299 0.016746 -0.031752 0.065431 -0.061874 -0.008446 30O 1f+2 0.012460 -0.008216 -0.019309 -0.064672 -0.119288 0.106320 30O 1f-2 -0.000262 -0.051719 -0.003937 -0.010519 0.006918 0.018935 30O 1f+3 0.012641 -0.016482 -0.023282 -0.077150 -0.121614 0.087927 30O 1f-3 -0.000519 0.006204 -0.011934 0.006388 -0.111270 0.030663 31O 1s 0.000233 0.000519 -0.000005 0.000018 -0.000825 0.000688 31O 2s 0.000716 -0.000566 -0.000204 -0.000562 -0.003115 0.000725 31O 3s -0.007634 0.071436 0.004221 0.042796 0.077943 0.049352 31O 4s 0.039512 -0.172890 -0.156134 -0.227443 -0.573237 -0.032546 31O 5s -0.170385 -1.624014 1.016173 -0.657655 0.204486 -2.408728 31O 1pz -0.012322 0.039975 0.010499 -0.023066 0.014462 0.018771 31O 1px -0.006735 -0.046321 0.036957 -0.015143 0.014078 -0.055153 31O 1py -0.012945 -0.045417 -0.002845 -0.022168 -0.003565 0.013716 31O 2pz 0.048374 -0.289951 -0.003177 -0.014843 -0.168607 -0.255581 31O 2px 0.031923 0.363500 -0.155583 0.165613 0.043171 0.411366 31O 2py 0.056036 0.323965 -0.039687 0.206319 0.155918 0.160345 31O 3pz -0.008523 0.020510 -0.193935 0.031558 -0.194784 -0.040695 31O 3px 0.038977 0.583455 -0.314252 0.356356 0.140031 0.962506 31O 3py -0.055740 -0.169442 0.266343 0.109899 0.144401 -0.262706 31O 1dz2 -0.088378 -0.251331 0.214677 -0.126477 0.012869 -0.175968 31O 1dxz 0.025384 0.095884 -0.102630 0.120006 -0.157231 0.049023 31O 1dyz -0.015123 -0.340541 0.194355 0.057123 0.306385 -0.217514 31O 1dx2y2 -0.020179 0.062781 -0.097902 0.125356 0.288340 0.130763 31O 1dxy -0.008724 -0.349103 0.163296 0.068690 0.080220 -0.338129 31O 2dz2 0.085244 0.226012 -0.212259 0.154693 -0.083590 0.172888 31O 2dxz -0.028143 0.040503 0.078139 -0.107209 0.127583 0.085266 31O 2dyz 0.007813 0.324748 -0.160209 -0.001128 -0.153637 0.253612 31O 2dx2y2 0.011769 -0.102680 0.101056 -0.056814 -0.081660 -0.192762 31O 2dxy -0.010138 0.145024 -0.105507 -0.137551 -0.083923 0.199114 31O 1f0 0.014497 0.036119 -0.008310 -0.006159 -0.054856 -0.003812 31O 1f+1 -0.036762 -0.032639 0.070195 -0.079146 0.090632 -0.002902 31O 1f-1 -0.045766 0.016276 0.032296 -0.065369 0.061324 0.007666 31O 1f+2 0.012906 -0.007740 0.018343 0.064846 0.118974 -0.105283 31O 1f-2 -0.000293 -0.051257 0.004512 0.010827 -0.006592 -0.018891 31O 1f+3 0.013262 -0.016266 0.021984 0.077523 0.121660 -0.087331 31O 1f-3 -0.000558 0.006245 0.012293 -0.005858 0.111796 -0.031051 32O 1s 0.000235 -0.000065 -0.003422 0.000169 -0.000205 0.000104 32O 2s 0.000762 -0.000266 -0.011396 0.000609 -0.000689 0.000369 32O 3s -0.011055 0.004709 0.164914 -0.007395 0.007417 -0.008267 32O 4s 0.030538 -0.000054 -0.345321 0.020658 -0.014762 0.014070 32O 5s -0.026506 -0.069603 -0.160185 -0.051320 0.033178 0.067846 32O 1pz -0.009533 0.009549 0.003193 0.014440 0.002078 0.017183 32O 1px -0.003241 0.002387 -0.001391 0.010517 -0.003608 0.002392 32O 1py -0.004985 -0.002647 0.029587 -0.000220 -0.001815 -0.002769 32O 2pz 0.043748 -0.047925 -0.041453 -0.074973 -0.011481 -0.054337 32O 2px 0.013354 -0.003304 0.091408 -0.037968 0.006787 -0.024364 32O 2py 0.016609 0.001186 -0.162462 0.002008 0.001757 0.017308 32O 3pz -0.004218 0.002643 0.036766 -0.041608 -0.029500 0.099800 32O 3px -0.001369 -0.023913 -0.049544 -0.022269 -0.016901 0.045342 32O 3py -0.016868 -0.023298 0.000969 -0.027481 0.055778 0.024579 32O 1dz2 0.006454 -0.029390 0.012924 -0.022861 -0.011079 0.056091 32O 1dxz -0.032477 -0.000800 -0.067601 0.008788 0.017753 -0.030365 32O 1dyz -0.014540 0.046747 0.000423 0.042119 0.031940 0.027518 32O 1dx2y2 0.000474 0.044161 0.145550 0.024388 0.013043 -0.040714 32O 1dxy -0.050994 -0.025668 0.007252 0.044649 -0.057322 -0.009719 32O 2dz2 0.005119 0.015205 -0.064781 0.005665 0.008330 -0.052303 32O 2dxz 0.021804 0.007123 0.021898 0.011121 -0.012308 0.043220 32O 2dyz 0.024763 -0.051883 -0.014687 -0.063804 -0.031853 -0.034744 32O 2dx2y2 -0.003125 -0.031894 -0.126378 -0.012836 -0.011138 0.040647 32O 2dxy 0.043311 0.019146 0.038403 -0.048847 0.046885 -0.001443 32O 1f0 -0.000038 -0.005080 -0.081888 0.005283 -0.004659 0.005263 32O 1f+1 -0.000605 0.001253 0.053742 -0.004291 0.001027 0.007007 32O 1f-1 0.009117 -0.006791 -0.074527 -0.009022 -0.005303 -0.023909 32O 1f+2 -0.003739 0.012006 0.065432 0.006373 0.006296 -0.011436 32O 1f-2 -0.006093 0.006077 -0.024740 0.030128 -0.005756 0.036180 32O 1f+3 0.006575 0.005083 0.036255 -0.001290 -0.000479 -0.004699 32O 1f-3 0.000045 -0.002457 0.036887 -0.013342 0.000279 -0.024211 33O 1s -0.000746 0.000121 -0.000250 -0.001013 0.000392 -0.000608 33O 2s -0.000109 0.000260 -0.000322 -0.003025 0.001236 -0.000227 33O 3s -0.062136 -0.000251 -0.019298 0.053300 -0.023102 -0.070219 33O 4s 0.134749 0.013836 -0.051011 -0.534282 0.191247 0.266864 33O 5s 1.604763 -0.187090 1.611251 1.107673 -0.295747 1.945363 33O 1pz -0.054767 0.012575 -0.001570 -0.001419 -0.021763 -0.006482 33O 1px 0.053679 0.001204 0.042703 0.031394 -0.022167 0.037671 33O 1py -0.012523 -0.014447 0.019530 0.024669 0.025152 0.004348 33O 2pz 0.378010 -0.060152 0.151727 -0.058096 0.113862 0.303666 33O 2px -0.402925 0.004841 -0.268138 -0.085063 0.064654 -0.402824 33O 2py 0.073287 0.058369 -0.025664 -0.115557 -0.085274 0.051266 33O 3pz -0.131275 0.037255 -0.259266 -0.246328 0.179989 0.074320 33O 3px -0.494215 0.052873 -0.502369 -0.121641 0.071360 -0.872240 33O 3py -0.286945 0.007350 -0.374221 -0.263090 -0.037669 -0.301411 33O 1dz2 -0.067364 0.061840 0.052845 -0.251983 0.020131 0.131573 33O 1dxz -0.159242 0.009625 -0.101019 -0.066867 0.105609 -0.111017 33O 1dyz -0.428131 -0.004711 -0.241084 -0.403724 0.207424 -0.094969 33O 1dx2y2 -0.093730 0.010871 -0.138472 0.127760 0.056265 -0.133016 33O 1dxy -0.319706 0.065463 -0.301503 -0.126552 -0.112312 -0.197124 33O 2dz2 0.048337 -0.058548 -0.027563 0.096037 0.075778 -0.070513 33O 2dxz -0.031735 0.007102 0.013508 0.032431 -0.103869 -0.052071 33O 2dyz 0.323685 0.014121 0.214284 0.259731 -0.187382 0.128315 33O 2dx2y2 0.179748 -0.008350 0.154742 0.013575 -0.103508 0.183162 33O 2dxy 0.233776 -0.065645 0.245573 0.202218 0.118990 0.130335 33O 1f0 -0.004583 -0.035811 -0.000870 -0.092139 0.083891 -0.007737 33O 1f+1 -0.008484 0.022027 0.019603 0.096244 -0.118287 0.009343 33O 1f-1 0.023362 0.004809 -0.015288 -0.038098 -0.006105 -0.020753 33O 1f+2 0.042931 -0.014611 0.021064 0.111396 -0.026107 0.013577 33O 1f-2 -0.034708 -0.035062 -0.006269 0.102452 0.061893 -0.024424 33O 1f+3 0.033462 -0.000223 0.013469 0.122730 -0.062617 -0.001443 33O 1f-3 0.040164 -0.024138 0.040830 0.100245 0.045264 -0.004139 34O 1s 0.000207 0.000929 -0.000192 0.000639 0.000713 0.000937 34O 2s 0.000674 0.000762 -0.000701 0.001515 0.002876 0.001425 34O 3s -0.007582 0.052307 0.011314 -0.009112 -0.083904 0.041711 34O 4s 0.036321 -0.102440 -0.181859 0.154944 0.595953 -0.003378 34O 5s -0.116179 -1.598135 0.994527 -0.758117 0.043887 -2.474781 34O 1pz -0.014656 0.003287 0.014415 0.019605 -0.014982 -0.037684 34O 1px -0.000674 0.071803 -0.024522 0.020974 0.000710 0.044842 34O 1py -0.011161 -0.022964 -0.020729 0.027546 0.005993 0.011221 34O 2pz 0.060533 -0.005997 -0.037529 -0.070375 0.079160 0.123944 34O 2px -0.001719 -0.522212 0.127835 -0.127135 0.231277 -0.493428 34O 2py 0.046831 0.143184 0.043826 -0.101182 -0.121226 0.070301 34O 3pz 0.003984 0.319731 -0.252693 0.039367 -0.002944 0.577529 34O 3px -0.030391 -0.327780 0.021432 -0.143812 0.378035 -0.678430 34O 3py -0.051258 -0.371354 0.366004 -0.248507 -0.053003 -0.510778 34O 1dz2 -0.032506 -0.139825 0.090893 -0.101994 -0.035024 -0.046964 34O 1dxz -0.067002 -0.084901 0.086166 0.168804 0.180942 -0.200092 34O 1dyz -0.027757 -0.534269 0.305574 -0.175292 -0.211353 -0.399734 34O 1dx2y2 -0.045512 -0.173630 0.061638 -0.080557 -0.174068 -0.120985 34O 1dxy -0.027783 0.022137 -0.047272 0.043523 -0.304559 0.041028 34O 2dz2 0.022663 0.193208 -0.090610 0.117273 0.001132 0.129308 34O 2dxz 0.071102 0.097460 -0.079425 -0.152509 -0.030896 0.233221 34O 2dyz 0.017153 0.395065 -0.255903 0.161202 0.166353 0.339945 34O 2dx2y2 0.035393 -0.021770 -0.024405 -0.018644 0.125358 -0.036211 34O 2dxy 0.034017 0.016884 0.047442 -0.119568 0.100076 0.023693 34O 1f0 -0.028035 -0.034482 0.036258 0.020090 -0.091236 -0.100856 34O 1f+1 0.004245 0.042169 -0.009008 0.038766 0.037387 0.006085 34O 1f-1 -0.023078 -0.018046 0.001049 0.035936 0.026809 -0.007255 34O 1f+2 0.034430 0.009179 -0.007614 -0.034930 0.121655 0.068246 34O 1f-2 -0.016635 0.049735 -0.021632 0.035094 -0.003640 -0.020060 34O 1f+3 -0.029845 0.024062 -0.022877 0.110951 0.112053 0.035583 34O 1f-3 -0.013333 -0.006759 -0.035030 0.117499 0.107396 0.018494 35O 1s -0.000750 0.000266 -0.000402 0.000398 -0.000200 -0.000974 35O 2s -0.000059 0.000882 -0.000960 0.002448 -0.000819 -0.001800 35O 3s -0.064526 -0.010281 0.003076 -0.095795 0.027866 -0.020626 35O 4s 0.152398 0.044204 -0.237911 0.551269 -0.167931 -0.095830 35O 5s 1.615371 -0.112976 1.651053 0.949044 -0.249960 1.898155 35O 1pz -0.014978 0.009267 0.033657 0.006303 0.018971 0.025460 35O 1px -0.064440 0.006646 -0.039065 -0.015292 0.015188 -0.034661 35O 1py -0.035902 -0.014873 0.005511 -0.017228 -0.029030 0.003182 35O 2pz 0.089720 -0.038297 -0.088187 0.078169 -0.106229 -0.061638 35O 2px 0.491475 -0.031072 0.238190 0.351163 -0.140980 0.341333 35O 2py 0.255781 0.059303 0.041541 0.242580 0.059356 0.094776 35O 3pz -0.428491 0.057552 -0.562959 -0.249025 -0.023661 -0.487073 35O 3px 0.423999 -0.022959 0.274317 0.541270 -0.221459 0.539234 35O 3py -0.107549 -0.008533 -0.247510 0.100526 0.087279 -0.105667 35O 1dz2 -0.290414 0.059778 -0.236530 0.044417 -0.064117 -0.206889 35O 1dxz 0.229692 0.005023 0.204369 0.323999 -0.012973 0.090819 35O 1dyz -0.437595 0.048157 -0.376670 0.174202 0.005968 -0.287593 35O 1dx2y2 -0.066738 0.064492 -0.065775 -0.153505 0.157789 0.022846 35O 1dxy -0.037404 -0.033246 -0.027305 0.054502 -0.167202 0.000514 35O 2dz2 0.124531 -0.042459 0.153369 -0.065622 0.049711 0.095551 35O 2dxz -0.166634 -0.011727 -0.215017 -0.140982 -0.081372 -0.139811 35O 2dyz 0.328348 -0.038051 0.297058 -0.074416 -0.043459 0.224088 35O 2dx2y2 0.167584 -0.068431 0.129928 0.100174 -0.172566 0.111866 35O 2dxy 0.141833 0.041243 0.057635 0.077586 0.161578 0.070011 35O 1f0 -0.000099 -0.001349 0.059342 -0.066202 0.069694 0.077071 35O 1f+1 0.001488 -0.016453 -0.021232 0.057774 -0.031195 -0.054608 35O 1f-1 -0.024034 -0.017187 -0.031312 -0.020706 -0.036916 -0.027164 35O 1f+2 -0.035783 -0.024795 -0.064599 0.056888 -0.083243 -0.062513 35O 1f-2 0.032381 -0.013167 -0.042021 0.058339 -0.063760 -0.080567 35O 1f+3 -0.029422 0.053495 -0.075485 0.115410 0.088107 -0.095298 35O 1f-3 -0.047399 -0.008539 -0.021274 0.020868 -0.055175 -0.022205 696 697 698 699 700 701 6.80354 6.81171 6.81263 6.82202 6.85641 6.87080 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.001015 0.000363 -0.000271 -0.000551 -0.001768 -0.015455 0Cu 2s -0.002312 0.000671 -0.000405 -0.001252 -0.003620 -0.032034 0Cu 3s -0.017850 0.006137 -0.004415 -0.009681 -0.030457 -0.266950 0Cu 4s 0.039010 -0.011955 0.008003 0.022015 0.061642 0.539705 0Cu 5s -0.143028 0.031921 -0.003148 -0.121864 -0.191195 -1.550594 0Cu 6s 0.030352 -0.012313 0.038692 0.037560 -0.018460 -0.031893 0Cu 1pz 0.000026 -0.000851 -0.000432 -0.000360 0.000027 0.001724 0Cu 1px 0.000170 -0.000016 0.000297 -0.000257 -0.000166 -0.004871 0Cu 1py 0.000165 0.000108 -0.000508 0.000118 -0.000060 -0.000929 0Cu 2pz -0.000181 0.004389 0.002097 0.001383 -0.000152 -0.008006 0Cu 2px -0.000656 0.000193 -0.001310 0.001452 0.000873 0.022797 0Cu 2py -0.000505 -0.000745 0.002911 -0.000376 0.000304 0.004243 0Cu 3pz 0.001120 -0.020911 -0.009255 -0.001476 0.000758 0.024120 0Cu 3px 0.000726 -0.003458 0.003431 -0.006417 -0.003516 -0.069760 0Cu 3py -0.000923 0.006434 -0.017771 -0.000429 -0.000987 -0.011477 0Cu 1dz2 -0.000879 -0.006296 -0.004187 0.023985 -0.000852 -0.006514 0Cu 1dxz -0.001117 0.010916 0.007655 0.010316 -0.001321 -0.007384 0Cu 1dyz 0.000298 0.003301 -0.003952 -0.010907 -0.000262 -0.004571 0Cu 1dx2y2 0.000788 0.005118 -0.003272 0.017986 0.001273 0.010570 0Cu 1dxy 0.000764 -0.006288 0.011383 0.004112 0.000463 0.003195 0Cu 2dz2 0.002798 0.015077 0.010862 -0.071177 0.004196 0.034545 0Cu 2dxz 0.004457 -0.027917 -0.018956 -0.029402 0.005580 0.037843 0Cu 2dyz -0.002544 -0.008321 0.011293 0.032304 0.001615 0.022939 0Cu 2dx2y2 -0.004277 -0.011417 0.008515 -0.055681 -0.006326 -0.054224 0Cu 2dxy -0.003562 0.015692 -0.027542 -0.013156 -0.002440 -0.016519 0Cu 3dz2 -0.006243 -0.017520 -0.018421 0.126152 -0.018047 -0.156799 0Cu 3dxz -0.020078 0.043623 0.027415 0.045486 -0.022539 -0.169510 0Cu 3dyz 0.020939 0.013058 -0.024839 -0.061985 -0.007411 -0.099853 0Cu 3dx2y2 0.026223 0.008899 -0.013502 0.115406 0.029785 0.246196 0Cu 3dxy 0.020123 -0.023458 0.032976 0.031067 0.011722 0.077490 0Cu 4pz -0.006663 0.300141 0.160159 0.004720 -0.008051 -0.126577 0Cu 4px 0.000915 0.107048 -0.024474 0.042350 0.023953 0.338701 0Cu 4py 0.005947 -0.144046 0.310199 0.000552 -0.001763 0.024032 0Cu 4dz2 -0.006979 0.115156 0.015433 0.008886 -0.016030 -0.110730 0Cu 4dxz 0.007309 -0.097597 -0.099835 -0.014080 -0.013051 -0.114944 0Cu 4dyz -0.042454 0.064676 0.028895 0.050077 -0.025753 -0.131358 0Cu 4dx2y2 -0.017153 -0.082662 0.088711 0.040183 0.017263 0.145960 0Cu 4dxy -0.020911 0.078957 -0.100438 0.055841 -0.000461 0.000240 0Cu 1f0 0.001470 -0.003625 0.009234 -0.000239 -0.001392 -0.013921 0Cu 1f+1 -0.000124 0.011382 0.007847 0.001733 0.001231 0.012251 0Cu 1f-1 0.002577 0.006670 0.017804 0.002081 0.000365 -0.001535 0Cu 1f+2 0.002654 -0.019498 -0.007766 0.002139 0.001380 0.013077 0Cu 1f-2 -0.000150 -0.011203 0.015654 -0.000118 0.000840 0.009082 0Cu 1f+3 0.000183 0.015401 -0.007834 -0.003508 0.002040 0.017426 0Cu 1f-3 0.002725 -0.006659 0.013287 -0.001603 0.001231 0.011083 1Cu 1s -0.001004 -0.000360 0.000269 -0.000554 0.001704 0.015438 1Cu 2s -0.002280 -0.000675 0.000404 -0.001260 0.003444 0.031999 1Cu 3s -0.017652 -0.006096 0.004384 -0.009734 0.029286 0.266653 1Cu 4s 0.038526 0.012004 -0.007975 0.022160 -0.058755 -0.539063 1Cu 5s -0.141591 -0.034811 0.002922 -0.122807 0.180222 1.546398 1Cu 6s 0.032164 0.014222 -0.038239 0.038242 0.020061 0.033375 1Cu 1pz -0.000040 -0.000894 -0.000422 0.000351 0.000047 0.001713 1Cu 1px -0.000111 0.000024 0.000308 0.000257 -0.000214 -0.004859 1Cu 1py -0.000160 0.000109 -0.000515 -0.000116 -0.000055 -0.000923 1Cu 2pz 0.000245 0.004581 0.002060 -0.001339 -0.000236 -0.007960 1Cu 2px 0.000384 -0.000002 -0.001355 -0.001445 0.001073 0.022734 1Cu 2py 0.000473 -0.000710 0.002936 0.000366 0.000292 0.004219 1Cu 3pz -0.001265 -0.021399 -0.009189 0.001266 0.000899 0.024053 1Cu 3px 0.000045 -0.002766 0.003543 0.006350 -0.003927 -0.069495 1Cu 3py 0.001127 0.005970 -0.017803 0.000459 -0.001065 -0.011439 1Cu 1dz2 -0.000911 0.005977 0.004158 0.024061 0.000636 0.006367 1Cu 1dxz -0.001069 -0.011012 -0.007754 0.010257 0.001226 0.007401 1Cu 1dyz 0.000264 -0.003309 0.003998 -0.010969 0.000326 0.004365 1Cu 1dx2y2 0.000847 -0.005190 0.003190 0.017952 -0.001433 -0.010461 1Cu 1dxy 0.000893 0.006427 -0.011341 0.004109 -0.000517 -0.003283 1Cu 2dz2 0.002861 -0.014091 -0.010797 -0.071485 -0.003486 -0.034283 1Cu 2dxz 0.004289 0.028206 0.019258 -0.029251 -0.005181 -0.037871 1Cu 2dyz -0.002401 0.008407 -0.011473 0.032219 -0.001805 -0.022738 1Cu 2dx2y2 -0.004377 0.011614 -0.008277 -0.055627 0.006604 0.053851 1Cu 2dxy -0.003842 -0.016135 0.027389 -0.013239 0.002504 0.016601 1Cu 3dz2 -0.006119 0.015237 0.018708 0.126964 0.016029 0.157537 1Cu 3dxz -0.019513 -0.044362 -0.028277 0.045204 0.020620 0.169313 1Cu 3dyz 0.020603 -0.013762 0.025686 -0.060966 0.007853 0.102715 1Cu 3dx2y2 0.026128 -0.008932 0.013026 0.115449 -0.028438 -0.244736 1Cu 3dxy 0.020379 0.024255 -0.032474 0.031555 -0.010934 -0.076209 1Cu 4pz 0.006068 0.302107 0.160396 -0.001983 -0.008502 -0.126363 1Cu 4px -0.003618 0.103295 -0.025125 -0.041392 0.026050 0.336833 1Cu 4py -0.008764 -0.139999 0.310881 -0.000825 -0.000656 0.024516 1Cu 4dz2 -0.006287 -0.114843 -0.016604 0.010618 0.015979 0.106416 1Cu 4dxz 0.006992 0.095687 0.099699 -0.013571 0.014628 0.116497 1Cu 4dyz -0.042459 -0.062584 -0.031601 0.055138 0.023623 0.123072 1Cu 4dx2y2 -0.016461 0.085387 -0.088260 0.041828 -0.019877 -0.144434 1Cu 4dxy -0.021967 -0.080072 0.098760 0.057552 -0.001457 -0.004169 1Cu 1f0 -0.001584 -0.003361 0.009170 0.000208 -0.001188 -0.013855 1Cu 1f+1 0.000026 0.011408 0.007958 -0.001605 0.001161 0.012244 1Cu 1f-1 -0.002755 0.007016 0.017786 -0.002018 0.000478 -0.001606 1Cu 1f+2 -0.002588 -0.019234 -0.007857 -0.002374 0.001237 0.013079 1Cu 1f-2 -0.000027 -0.010936 0.015723 0.000253 0.000910 0.009238 1Cu 1f+3 -0.000160 0.015229 -0.007786 0.003606 0.001846 0.017277 1Cu 1f-3 -0.002889 -0.006480 0.013231 0.001475 0.001151 0.010937 2C 1s -0.001770 -0.002557 0.000074 0.001164 0.000068 -0.000008 2C 2s -0.001413 -0.001871 0.000484 0.000968 0.000093 0.000026 2C 3s -0.012747 -0.042371 -0.050223 0.007890 0.001771 -0.002291 2C 4s 0.099208 0.252363 0.270699 -0.037777 -0.018069 0.005284 2C 5s 0.285316 -0.088016 -0.597210 -0.313267 -0.002108 -0.006828 2C 1pz -0.000834 -0.004397 -0.006006 0.005817 0.001664 0.001051 2C 1px -0.001070 -0.003188 -0.001159 0.004314 -0.004792 -0.006416 2C 1py 0.000287 0.005779 -0.002942 -0.012576 -0.001328 -0.000895 2C 2pz -0.031616 0.046948 0.231732 0.028373 -0.047681 -0.026955 2C 2px -0.003296 0.009613 0.050220 -0.009024 0.103090 0.101100 2C 2py 0.011503 0.010722 0.100228 0.115433 0.017678 0.016768 2C 3pz 0.041326 -0.023947 -0.116902 -0.051082 -0.027317 0.002948 2C 3px 0.005431 -0.004694 -0.044438 0.004245 0.063770 -0.011305 2C 3py 0.046352 0.013831 -0.037610 -0.094255 0.019592 -0.006321 2C 1dz2 -0.003406 -0.004569 0.010152 0.010899 0.000262 -0.036860 2C 1dxz -0.002399 -0.007029 0.008935 0.009969 -0.001063 0.063429 2C 1dyz -0.000943 0.006002 0.007167 -0.004046 -0.006198 -0.004016 2C 1dx2y2 0.000628 -0.005262 -0.005064 -0.000361 -0.007263 -0.001715 2C 1dxy 0.000950 -0.001760 0.001050 -0.001174 0.016499 0.054974 2C 2dz2 -0.032786 -0.016892 0.048030 0.012885 -0.017842 -0.077977 2C 2dxz -0.011210 -0.026676 -0.000430 0.016688 0.019924 0.138342 2C 2dyz -0.006519 0.026214 0.104951 0.035070 0.040872 -0.016642 2C 2dx2y2 -0.005276 0.006995 -0.009127 -0.028469 0.065812 -0.011709 2C 2dxy -0.005645 0.012361 0.030694 -0.011951 -0.110325 0.141958 2C 1f0 -0.002759 0.003098 0.003620 -0.002228 0.003791 -0.092019 2C 1f+1 -0.006703 -0.006469 0.016381 0.004661 -0.002980 0.089768 2C 1f-1 0.006365 0.016668 0.007593 -0.006483 -0.007516 -0.023933 2C 1f+2 -0.003414 -0.012702 -0.013114 0.002133 -0.002626 0.035621 2C 1f-2 0.017830 0.021844 -0.005711 -0.015375 0.011175 0.100395 2C 1f+3 -0.016717 -0.025274 0.010544 0.019418 0.010083 0.034830 2C 1f-3 0.019258 0.031382 -0.001996 -0.020330 0.000558 -0.018669 3C 1s -0.001991 0.000049 0.002471 -0.001334 -0.000133 -0.000097 3C 2s -0.001550 0.000498 0.001784 -0.001048 -0.000137 -0.000140 3C 3s -0.024486 -0.052463 0.044660 -0.016087 -0.002238 0.002370 3C 4s 0.171524 0.280979 -0.258728 0.092293 0.023071 -0.011525 3C 5s 0.112876 -0.596925 0.093871 0.305793 0.008175 -0.009426 3C 1pz -0.000731 -0.003018 -0.005353 0.011659 0.002237 0.001826 3C 1px 0.000687 -0.002272 -0.001243 0.003854 -0.004578 -0.004400 3C 1py 0.002087 0.005988 -0.005544 0.008359 -0.000387 -0.002037 3C 2pz 0.046379 0.089321 -0.016230 -0.079761 -0.032619 -0.025096 3C 2px 0.005077 0.080244 -0.007629 -0.045081 0.103555 0.070052 3C 2py -0.024698 -0.232175 0.052958 -0.019206 0.003660 0.022462 3C 3pz 0.023375 -0.031608 -0.008963 0.091177 -0.032600 0.001064 3C 3px 0.010446 -0.026701 -0.009742 0.040373 0.066121 -0.000008 3C 3py -0.005967 0.121195 -0.026617 -0.038876 0.003179 0.006761 3C 1dz2 0.001365 -0.001969 -0.006138 0.005991 -0.008584 -0.021800 3C 1dxz -0.001198 0.004140 -0.003759 -0.001062 0.014380 0.028259 3C 1dyz -0.002184 -0.005422 0.005445 -0.007110 0.001606 0.022099 3C 1dx2y2 0.000261 -0.013433 -0.005741 0.010554 0.002334 0.032124 3C 1dxy 0.000699 -0.005980 0.002598 0.001752 0.005332 -0.046795 3C 2dz2 0.018237 -0.025017 0.003394 -0.013826 0.074631 -0.067268 3C 2dxz 0.008386 0.019617 -0.003322 -0.026708 -0.099409 0.089703 3C 2dyz -0.019135 -0.099358 0.029805 0.006559 -0.012791 0.056049 3C 2dx2y2 0.013270 -0.026641 -0.032893 0.016624 -0.024507 0.084920 3C 2dxy 0.007277 -0.054548 0.006480 0.017676 -0.046242 -0.095687 3C 1f0 0.003373 -0.006210 -0.005372 0.006646 -0.006912 0.006011 3C 1f+1 0.022555 -0.004544 -0.032580 0.023357 0.006973 -0.015065 3C 1f-1 0.001641 -0.007405 -0.006004 0.006872 0.005488 0.031654 3C 1f+2 -0.022636 0.002594 0.027911 -0.020991 0.004768 0.061617 3C 1f-2 -0.002819 -0.012182 0.010909 -0.002251 -0.008834 -0.043568 3C 1f+3 0.005454 0.008591 -0.017835 0.006796 -0.007484 0.076255 3C 1f-3 0.006184 -0.017453 -0.012350 0.004433 0.000646 0.076745 4C 1s 0.000057 -0.000635 -0.001640 0.000581 0.000135 -0.000802 4C 2s 0.000728 -0.002863 -0.006815 0.000929 0.000562 -0.002484 4C 3s -0.007142 0.152708 0.285344 0.035211 -0.006627 0.024500 4C 4s 0.043025 -0.658685 -1.270370 -0.257694 0.003889 -0.013460 4C 5s -0.082790 -0.092048 0.098355 -0.034032 0.006754 0.017519 4C 1pz -0.008329 -0.000782 0.008527 0.000783 0.000214 0.003430 4C 1px -0.006249 0.003090 0.010833 0.002241 -0.002485 0.005601 4C 1py 0.004963 0.010311 0.005177 -0.014581 -0.000444 0.004590 4C 2pz -0.226899 -0.389824 0.074189 0.210232 -0.030207 -0.088025 4C 2px -0.156500 -0.243099 0.080574 0.184919 0.030362 0.282760 4C 2py 0.395652 0.449413 -0.311449 -0.366103 0.011051 0.081605 4C 3pz 0.122925 -0.190983 -0.491475 -0.330472 0.001680 -0.061061 4C 3px 0.002840 -0.095029 -0.043360 -0.065083 0.008953 0.209830 4C 3py 0.117797 -0.096357 -0.358517 -0.130517 -0.001133 0.048853 4C 1dz2 -0.053278 -0.077404 0.026414 0.075172 0.055339 0.054919 4C 1dxz -0.027889 -0.027363 0.013266 0.032616 -0.084446 -0.106512 4C 1dyz 0.030198 0.031555 -0.033289 -0.041570 -0.058344 0.007537 4C 1dx2y2 -0.042002 -0.050796 0.022588 0.036998 -0.082574 0.001895 4C 1dxy -0.003039 -0.004704 -0.002338 0.007835 0.109425 -0.085044 4C 2dz2 -0.198367 -0.252176 0.054051 0.082061 0.130247 -0.102630 4C 2dxz -0.092061 -0.097498 0.051205 0.041335 -0.175698 0.183066 4C 2dyz 0.093261 0.058503 -0.219761 -0.096488 -0.154299 0.022181 4C 2dx2y2 -0.124164 -0.204486 0.021829 0.034948 -0.228113 0.018559 4C 2dxy 0.001048 -0.072567 -0.078338 0.011459 0.338448 0.080243 4C 1f0 -0.014455 -0.013210 0.037283 0.013283 0.149504 0.239192 4C 1f+1 0.066320 0.136488 -0.009359 -0.090841 -0.141762 -0.232009 4C 1f-1 -0.021723 -0.022237 0.021090 0.011355 -0.067439 0.095851 4C 1f+2 -0.069657 -0.104787 0.007915 0.048119 -0.078917 -0.130001 4C 1f-2 -0.126549 -0.163334 0.074305 0.130201 0.037095 -0.329086 4C 1f+3 0.139465 0.192790 -0.098240 -0.148098 0.117399 -0.218533 4C 1f-3 -0.117332 -0.139780 0.114755 0.141109 0.036588 -0.025160 5C 1s 0.000503 -0.001920 0.000077 0.000752 -0.000286 0.000872 5C 2s 0.000721 -0.007482 0.001741 0.001341 -0.000559 0.002109 5C 3s 0.056056 0.297119 -0.147479 0.005324 0.005179 -0.009902 5C 4s -0.277533 -1.304970 0.677738 -0.049976 -0.003824 -0.046018 5C 5s -0.209529 0.089430 0.081985 -0.000158 -0.000896 -0.014801 5C 1pz 0.004499 0.005681 -0.006668 0.009039 0.000966 0.000589 5C 1px 0.000593 -0.003288 -0.005145 0.010745 -0.002866 -0.010459 5C 1py 0.011090 -0.013871 -0.003128 0.008272 -0.000406 0.002489 5C 2pz 0.372678 -0.318446 -0.449190 0.362702 0.004712 -0.046238 5C 2px 0.056779 -0.048185 -0.105738 0.035672 0.008585 0.063854 5C 2py 0.267319 -0.089134 -0.443273 0.306444 -0.014452 0.031979 5C 3pz -0.018193 -0.329445 0.071517 0.083783 0.009918 -0.042453 5C 3px -0.011487 -0.192053 0.070033 0.103046 -0.006382 0.063764 5C 3py 0.096544 0.473852 -0.205686 -0.287659 0.001430 0.041504 5C 1dz2 0.057130 -0.029400 -0.077026 0.072811 -0.068620 0.044642 5C 1dxz 0.029605 -0.018380 -0.034060 0.039262 0.116790 -0.060065 5C 1dyz -0.024826 0.033201 0.029949 -0.033439 -0.011435 -0.039260 5C 1dx2y2 0.032781 -0.017353 -0.046670 0.047558 -0.003629 -0.063471 5C 1dxy -0.001088 0.002012 -0.005650 0.005338 0.113544 0.072680 5C 2dz2 0.215938 -0.026851 -0.283471 0.104222 -0.200124 -0.002521 5C 2dxz 0.074344 -0.024211 -0.129243 0.033754 0.333209 -0.004827 5C 2dyz -0.054829 0.239590 0.041218 -0.064578 -0.008173 0.053042 5C 2dx2y2 0.131280 -0.056828 -0.154823 0.051774 0.024654 0.052301 5C 2dxy 0.052148 0.021504 -0.028638 0.047830 0.281752 -0.147393 5C 1f0 -0.052533 0.056778 0.067809 -0.071886 -0.109330 0.075603 5C 1f+1 -0.110895 0.108618 0.157108 -0.141608 0.107372 -0.023625 5C 1f-1 -0.105427 0.074390 0.150186 -0.101032 0.062385 -0.119034 5C 1f+2 0.132355 -0.085895 -0.168876 0.147244 0.030390 -0.227616 5C 1f-2 -0.038562 -0.016655 0.053425 -0.027952 -0.063857 0.130114 5C 1f+3 0.012956 0.042120 -0.015101 0.005999 -0.167238 -0.180610 5C 1f-3 -0.096870 0.029625 0.170092 -0.123162 -0.075438 -0.222025 6C 1s 0.000512 0.001966 -0.000053 0.000786 0.000233 -0.000796 6C 2s 0.000753 0.007577 -0.001714 0.001432 0.000420 -0.002027 6C 3s 0.054644 -0.297760 0.148650 0.003076 -0.001601 0.014648 6C 4s -0.271450 1.304101 -0.684160 -0.041025 -0.009172 0.018323 6C 5s -0.209371 -0.088522 -0.086478 -0.000406 -0.004290 0.002483 6C 1pz -0.004315 0.005734 -0.006607 -0.008888 0.000975 0.000503 6C 1px -0.000984 -0.002927 -0.005348 -0.011006 -0.002787 -0.010063 6C 1py -0.011173 -0.013912 -0.003271 -0.008532 -0.000484 0.002489 6C 2pz -0.368501 -0.312693 -0.451567 -0.364339 0.005982 -0.041371 6C 2px -0.055118 -0.054047 -0.102514 -0.041401 0.007411 0.062278 6C 2py -0.264347 -0.090344 -0.445273 -0.308923 -0.009627 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0.187475 0.034659 0.508637 32O 5s 0.019810 -0.036847 0.007521 0.013543 0.023550 0.303648 32O 1pz -0.001416 0.016880 0.006628 0.001826 -0.000088 -0.012969 32O 1px -0.000792 0.006397 0.004271 0.012842 0.002115 0.024949 32O 1py 0.000655 -0.002625 0.007176 -0.011309 -0.002816 -0.041500 32O 2pz 0.005890 -0.087964 -0.037734 -0.010127 0.001877 0.089293 32O 2px 0.006119 -0.030117 -0.011942 -0.072027 -0.015541 -0.188421 32O 2py -0.005207 0.007575 -0.024811 0.071949 0.017053 0.243493 32O 3pz -0.008935 -0.022064 -0.014732 0.009403 0.002637 -0.005683 32O 3px 0.000675 -0.026757 0.007267 -0.031509 0.007232 0.065464 32O 3py 0.002563 -0.008423 0.004413 0.032692 0.001711 0.058307 32O 1dz2 -0.001957 -0.025342 0.001084 0.004552 -0.005960 -0.080627 32O 1dxz -0.000661 0.012941 0.027991 -0.022929 -0.000556 -0.012428 32O 1dyz -0.001080 0.062702 0.004638 -0.000098 0.000353 -0.010126 32O 1dx2y2 0.006867 0.028550 -0.008236 0.037514 -0.010298 -0.085984 32O 1dxy -0.001558 0.000055 0.059103 0.025991 0.001336 0.019717 32O 2dz2 0.001069 0.007667 -0.015459 0.015924 0.011343 0.165207 32O 2dxz -0.002531 0.010230 -0.021562 0.047363 0.006036 0.068620 32O 2dyz 0.002967 -0.085492 -0.018847 -0.005221 -0.000221 0.036974 32O 2dx2y2 -0.007330 -0.016889 0.010808 -0.028441 0.010258 0.080455 32O 2dxy 0.003701 -0.013240 -0.050394 -0.050900 -0.006667 -0.087708 32O 1f0 -0.004761 0.001903 -0.001628 0.027538 0.010663 0.116647 32O 1f+1 0.001077 -0.004232 0.000798 -0.018663 -0.005366 -0.075735 32O 1f-1 0.000172 -0.009036 -0.012147 0.029038 0.008707 0.139055 32O 1f+2 0.002824 0.009821 0.002842 -0.017253 -0.006394 -0.083293 32O 1f-2 -0.004253 0.018483 0.005086 0.032408 0.006526 0.061715 32O 1f+3 0.001453 -0.001138 -0.006167 -0.003700 -0.002113 -0.031298 32O 1f-3 0.003225 -0.011350 0.003802 -0.014917 -0.004729 -0.045169 33O 1s 0.000306 0.000883 0.002157 -0.000038 0.000039 0.000901 33O 2s 0.000800 0.002570 0.006335 0.000050 0.000214 0.002979 33O 3s -0.007592 -0.021812 -0.059502 -0.004288 -0.001807 -0.012485 33O 4s 0.014297 0.070550 0.177041 -0.001527 -0.014988 -0.213277 33O 5s -0.034926 -0.513509 -0.926231 0.239953 0.032486 0.279620 33O 1pz 0.019934 -0.025072 0.016627 -0.021672 0.030732 0.024697 33O 1px 0.014955 -0.025221 -0.001456 -0.006833 0.022005 0.029019 33O 1py -0.031874 0.041979 -0.022376 0.029866 -0.039368 0.035010 33O 2pz -0.081065 0.063472 -0.149347 0.118469 -0.130931 -0.165582 33O 2px -0.057625 0.143062 0.061471 0.028627 -0.094032 -0.094978 33O 2py 0.129088 -0.192972 0.070826 -0.144704 0.158668 -0.172041 33O 3pz -0.132741 0.174034 0.039657 0.044628 -0.174089 -0.433980 33O 3px -0.043402 0.191287 0.258594 -0.077117 -0.043701 0.155717 33O 3py 0.149985 -0.039674 0.246931 -0.054856 0.132960 -0.236568 33O 1dz2 0.129185 -0.223669 0.087245 -0.265147 0.192178 -0.187567 33O 1dxz -0.127497 0.140870 -0.020625 0.015261 -0.082530 -0.099497 33O 1dyz -0.155755 0.233659 -0.072607 0.189279 -0.195629 -0.210975 33O 1dx2y2 -0.165017 0.143949 -0.046119 -0.007502 -0.051915 0.148407 33O 1dxy 0.263793 -0.302739 0.219706 -0.244385 0.234772 -0.044445 33O 2dz2 -0.182607 0.298173 -0.121012 0.306323 -0.266212 0.017125 33O 2dxz 0.122958 -0.119390 0.062861 -0.043344 0.098607 0.102335 33O 2dyz 0.190239 -0.277539 0.100738 -0.222625 0.223910 0.088318 33O 2dx2y2 0.151609 -0.162723 0.021036 -0.004057 0.092319 -0.009433 33O 2dxy -0.295216 0.354653 -0.237034 0.286662 -0.283298 0.153319 33O 1f0 -0.070996 0.112570 -0.039924 0.080126 -0.081729 -0.120063 33O 1f+1 0.102728 -0.154412 0.049692 -0.122113 0.153241 0.126925 33O 1f-1 0.027769 -0.035449 0.020966 -0.036808 0.025907 -0.077679 33O 1f+2 -0.016333 0.013846 -0.009743 0.007602 0.016910 0.107496 33O 1f-2 -0.129418 0.159224 -0.100346 0.129617 -0.124796 0.141374 33O 1f+3 0.026160 -0.036522 0.002331 -0.002592 0.035324 0.129431 33O 1f-3 -0.098970 0.127739 -0.072530 0.108066 -0.115936 0.076961 34O 1s 0.000230 0.002297 -0.000834 0.000219 -0.000121 -0.001066 34O 2s 0.000756 0.006790 -0.002345 0.000815 -0.000484 -0.003451 34O 3s -0.012958 -0.064857 0.017826 -0.013459 0.005489 0.025984 34O 4s 0.029030 0.187830 -0.051377 0.049593 0.001090 0.124203 34O 5s 0.161875 -0.941184 0.440285 -0.032331 -0.029381 -0.356241 34O 1pz -0.030263 -0.022638 -0.041903 -0.026877 0.040945 -0.031177 34O 1px -0.011537 0.004910 -0.014070 -0.007058 0.010541 0.012255 34O 1py -0.023666 -0.012807 -0.031542 -0.023152 0.034537 0.021474 34O 2pz 0.123272 0.084446 0.183318 0.136484 -0.166048 0.140696 34O 2px 0.070999 -0.111557 0.115549 0.051619 -0.045030 -0.029223 34O 2py 0.084316 0.098625 0.114725 0.108411 -0.146126 -0.114814 34O 3pz 0.119880 0.260898 0.038386 0.021014 -0.145950 0.157794 34O 3px 0.069210 -0.152212 0.104885 -0.029229 -0.000166 0.167104 34O 3py 0.166377 -0.182920 0.230614 0.049110 -0.159162 -0.217845 34O 1dz2 0.150465 0.041716 0.096041 -0.059801 -0.022027 -0.007226 34O 1dxz -0.267914 -0.213676 -0.368118 -0.296958 0.302079 0.047131 34O 1dyz 0.046504 -0.028985 0.096621 0.108365 -0.080115 -0.137057 34O 1dx2y2 -0.028510 -0.070768 -0.064283 -0.137731 0.078144 -0.161718 34O 1dxy -0.225426 -0.087775 -0.276842 -0.197013 0.190157 -0.155488 34O 2dz2 -0.130136 -0.012479 -0.089775 0.049460 0.032197 0.012318 34O 2dxz 0.315782 0.252076 0.429974 0.350423 -0.360869 0.086133 34O 2dyz -0.066373 0.007358 -0.119051 -0.120666 0.094030 0.108740 34O 2dx2y2 0.070603 0.048435 0.130016 0.161256 -0.115469 0.074132 34O 2dxy 0.243214 0.119919 0.321091 0.233402 -0.259707 0.019117 34O 1f0 -0.092329 -0.071105 -0.127708 -0.109392 0.111508 -0.099668 34O 1f+1 -0.029306 -0.019500 -0.027408 -0.013631 0.037463 0.026003 34O 1f-1 -0.037522 -0.014530 -0.054855 -0.022210 0.019418 0.036666 34O 1f+2 0.119411 0.093052 0.149064 0.122617 -0.126301 0.121709 34O 1f-2 -0.059438 -0.041105 -0.080396 -0.063515 0.056937 -0.047033 34O 1f+3 -0.072581 -0.043962 -0.110760 -0.090994 0.101740 0.117224 34O 1f-3 -0.086175 -0.032962 -0.134412 -0.098036 0.132458 0.098119 35O 1s 0.000204 0.000852 0.002144 -0.000052 -0.000216 -0.000552 35O 2s 0.000555 0.002453 0.006203 -0.000040 -0.000847 -0.001861 35O 3s -0.003870 -0.018034 -0.055134 -0.001735 0.009354 0.002601 35O 4s -0.008163 0.036656 0.146886 -0.009163 -0.006775 0.205827 35O 5s -0.002653 -0.445312 -0.917326 0.185039 -0.029056 -0.254127 35O 1pz 0.021891 -0.027457 0.006848 -0.013515 -0.032242 -0.039249 35O 1px 0.011332 -0.014930 0.015890 -0.016565 -0.013655 0.006723 35O 1py -0.035404 0.045266 -0.021054 0.024098 0.043973 -0.027375 35O 2pz -0.087411 0.095843 -0.063689 0.073104 0.139103 0.204809 35O 2px -0.054641 0.006836 -0.163779 0.085178 0.056034 -0.007443 35O 2py 0.139039 -0.228523 0.031538 -0.121038 -0.177892 0.142126 35O 3pz -0.110936 0.205963 0.253928 -0.034958 0.140741 0.279055 35O 3px -0.089285 -0.095651 -0.240288 0.052975 0.103456 0.247570 35O 3py 0.158239 -0.120721 0.171486 -0.025742 -0.132093 0.289294 35O 1dz2 -0.077019 0.035712 0.043796 -0.115651 -0.019550 0.183890 35O 1dxz 0.163072 -0.247578 0.041316 -0.166101 -0.170021 0.107318 35O 1dyz 0.101461 -0.085962 0.081047 -0.009361 -0.028065 0.235409 35O 1dx2y2 0.197183 -0.271674 0.134625 -0.252249 -0.253945 -0.152440 35O 1dxy -0.287752 0.298059 -0.188436 0.172048 0.225614 -0.022975 35O 2dz2 0.044186 0.009297 -0.026531 0.110759 0.034778 -0.127497 35O 2dxz -0.199524 0.286807 -0.060450 0.192667 0.241283 0.086786 35O 2dyz -0.094012 0.081339 -0.069219 0.013820 0.056099 -0.121106 35O 2dx2y2 -0.248360 0.323202 -0.202435 0.299088 0.295243 0.020194 35O 2dxy 0.312666 -0.363039 0.181237 -0.207353 -0.282096 0.077310 35O 1f0 0.051057 -0.073001 0.007423 -0.057417 -0.104705 -0.133358 35O 1f+1 -0.009186 0.016870 0.000285 0.015596 0.024117 0.105586 35O 1f-1 -0.055418 0.066140 -0.041765 0.049465 0.064983 0.014423 35O 1f+2 -0.085986 0.115323 -0.032839 0.070694 0.089594 0.088975 35O 1f-2 -0.048302 0.063227 -0.000022 0.026276 0.068151 0.159358 35O 1f+3 0.171587 -0.220579 0.125597 -0.166571 -0.177176 0.151391 35O 1f-3 -0.061555 0.063854 -0.043741 0.038554 0.074981 0.016075 702 703 704 705 706 707 6.89495 6.90675 6.90937 6.95306 6.95726 6.97869 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.002097 -0.000164 -0.000066 0.001320 -0.001886 -0.001130 0Cu 2s -0.004442 -0.000389 -0.000137 0.002780 -0.002992 -0.002257 0Cu 3s -0.036377 -0.002902 -0.001150 0.022832 -0.030989 -0.019330 0Cu 4s 0.074690 0.007307 0.001876 -0.049284 0.060742 0.042147 0Cu 5s -0.216104 -0.008390 0.024430 0.173413 -0.332673 -0.151184 0Cu 6s 0.013290 -0.026545 -0.021075 -0.003749 0.133913 0.016375 0Cu 1pz -0.000131 0.002379 -0.006914 0.000997 -0.001006 -0.001419 0Cu 1px -0.000453 -0.000860 -0.002356 -0.001763 0.000410 0.003004 0Cu 1py -0.000295 0.006611 0.001821 0.000061 -0.000231 0.000143 0Cu 2pz 0.000570 -0.011855 0.033601 -0.003880 0.004658 0.005611 0Cu 2px 0.002272 0.004619 0.011402 0.006557 0.000496 -0.011477 0Cu 2py 0.001297 -0.032059 -0.009378 -0.000516 0.003027 -0.000263 0Cu 3pz -0.001818 0.043436 -0.115503 0.005552 -0.015225 -0.008903 0Cu 3px -0.008403 -0.018980 -0.039114 -0.006480 -0.021231 0.014510 0Cu 3py -0.003196 0.109856 0.037517 0.003511 -0.028056 -0.002587 0Cu 1dz2 0.009582 -0.005365 0.004384 -0.015346 -0.008032 -0.026727 0Cu 1dxz -0.002639 0.002408 -0.007297 -0.003358 -0.001648 -0.019770 0Cu 1dyz 0.028572 -0.001192 -0.004170 0.012251 -0.000387 0.003502 0Cu 1dx2y2 0.006558 -0.002847 -0.005187 -0.027418 -0.003002 0.004481 0Cu 1dxy 0.012477 0.008957 0.002260 -0.006065 0.001907 0.002521 0Cu 2dz2 -0.046133 0.017843 -0.015268 0.043304 0.027789 0.085711 0Cu 2dxz 0.013580 -0.006852 0.025597 0.004189 0.012692 0.067071 0Cu 2dyz -0.133211 0.004877 0.015453 -0.039872 0.003354 -0.010182 0Cu 2dx2y2 -0.029885 0.006244 0.018636 0.092318 -0.001822 -0.025615 0Cu 2dxy -0.057810 -0.033325 -0.006906 0.022367 -0.009269 -0.014329 0Cu 3dz2 0.189150 -0.047447 0.043914 -0.055360 -0.071279 -0.191632 0Cu 3dxz -0.059048 0.016407 -0.078863 0.029678 -0.059414 -0.173212 0Cu 3dyz 0.537464 -0.016616 -0.061539 0.087655 -0.020990 0.016016 0Cu 3dx2y2 0.119251 -0.004044 -0.059695 -0.226897 0.045436 0.118796 0Cu 3dxy 0.233411 0.114044 0.015327 -0.064988 0.021651 0.063379 0Cu 4pz 0.013471 -0.290468 0.787611 -0.026491 0.123097 0.032740 0Cu 4px 0.048917 0.102323 0.276395 -0.020198 0.163335 -0.000337 0Cu 4py 0.010934 -0.770859 -0.278975 -0.033912 0.269558 0.035165 0Cu 4dz2 0.360694 -0.028382 0.097196 0.130497 -0.024916 -0.052534 0Cu 4dxz -0.091872 0.041503 -0.053242 0.075283 -0.071295 -0.030925 0Cu 4dyz 0.978910 -0.037924 0.151538 -0.003204 0.056371 -0.108112 0Cu 4dx2y2 0.161359 -0.051512 -0.036138 -0.059675 0.185589 0.188014 0Cu 4dxy 0.387500 0.015397 0.083408 -0.029572 -0.009536 0.030351 0Cu 1f0 0.006739 -0.009246 -0.011440 -0.001790 0.013264 0.003222 0Cu 1f+1 -0.011465 -0.008376 0.012759 0.000282 -0.000104 -0.002379 0Cu 1f-1 0.014597 -0.026269 0.009231 -0.000415 0.016712 -0.000162 0Cu 1f+2 0.010366 0.002925 -0.028869 0.001559 -0.015626 -0.002436 0Cu 1f-2 -0.027230 -0.021860 -0.011767 0.000077 0.008416 -0.001665 0Cu 1f+3 0.004408 0.005609 0.021181 0.001665 -0.011528 -0.002328 0Cu 1f-3 0.018414 -0.015760 -0.006256 0.002977 -0.002706 -0.003792 1Cu 1s 0.002081 -0.000128 -0.000050 -0.001223 -0.001935 0.001143 1Cu 2s 0.004371 -0.000313 -0.000094 -0.002636 -0.003104 0.002285 1Cu 3s 0.036032 -0.002279 -0.000851 -0.021267 -0.031851 0.019555 1Cu 4s -0.073662 0.006005 0.001168 0.046271 0.062718 -0.042635 1Cu 5s 0.214001 -0.003638 0.027167 -0.155709 -0.340146 0.153476 1Cu 6s -0.016015 -0.026031 -0.021956 -0.003584 0.134667 -0.017084 1Cu 1pz -0.000104 -0.002365 0.006915 0.001001 0.001115 -0.001446 1Cu 1px -0.000510 0.000866 0.002340 -0.001709 -0.000470 0.002983 1Cu 1py -0.000227 -0.006610 -0.001799 0.000020 0.000226 0.000139 1Cu 2pz 0.000449 0.011801 -0.033603 -0.003900 -0.005106 0.005786 1Cu 2px 0.002548 -0.004633 -0.011304 0.006440 -0.000283 -0.011354 1Cu 2py 0.000959 0.032050 0.009311 -0.000203 -0.003015 -0.000258 1Cu 3pz -0.001472 -0.043345 0.115410 0.005530 0.016090 -0.009932 1Cu 3px -0.009313 0.018912 0.038628 -0.007234 0.021120 0.013906 1Cu 3py -0.001973 -0.109761 -0.037622 0.001372 0.028071 -0.002449 1Cu 1dz2 -0.009345 -0.005499 0.004597 0.015626 -0.007277 0.026860 1Cu 1dxz 0.002729 0.002425 -0.007102 0.003488 -0.001256 0.019566 1Cu 1dyz -0.028617 -0.001528 -0.004220 -0.012338 -0.001398 -0.003405 1Cu 1dx2y2 -0.006474 -0.003023 -0.005538 0.027528 -0.001384 -0.004671 1Cu 1dxy -0.012588 0.008803 0.002126 0.005916 0.002094 -0.002426 1Cu 2dz2 0.045489 0.018432 -0.015887 -0.044305 0.025671 -0.086094 1Cu 2dxz -0.013793 -0.006945 0.024867 -0.004932 0.011804 -0.066555 1Cu 2dyz 0.133234 0.006478 0.015760 0.040246 0.006700 0.009793 1Cu 2dx2y2 0.029638 0.006960 0.019887 -0.091970 -0.007086 0.026157 1Cu 2dxy 0.058182 -0.032581 -0.006321 -0.021676 -0.010008 0.014074 1Cu 3dz2 -0.188461 -0.049318 0.045017 0.057967 -0.068931 0.192588 1Cu 3dxz 0.058819 0.016620 -0.076415 -0.026572 -0.059548 0.172749 1Cu 3dyz -0.536463 -0.023093 -0.063312 -0.088907 -0.028999 -0.013682 1Cu 3dx2y2 -0.118520 -0.006594 -0.063485 0.223542 0.057616 -0.119474 1Cu 3dxy -0.234344 0.110932 0.013259 0.063291 0.023955 -0.062743 1Cu 4pz 0.011126 0.288722 -0.784543 -0.024726 -0.129786 0.042303 1Cu 4px 0.054148 -0.101732 -0.272862 -0.013545 -0.165917 0.004306 1Cu 4py 0.002160 0.769290 0.281492 -0.014217 -0.268586 0.032914 1Cu 4dz2 -0.362328 -0.034568 0.095425 -0.130441 -0.037675 0.052780 1Cu 4dxz 0.091848 0.043906 -0.050683 -0.068883 -0.072215 0.030666 1Cu 4dyz -0.977293 -0.054259 0.146838 -0.000692 0.050187 0.103196 1Cu 4dx2y2 -0.164585 -0.052976 -0.038821 0.049343 0.188893 -0.189522 1Cu 4dxy -0.387886 0.007871 0.081834 0.029769 -0.011359 -0.032866 1Cu 1f0 0.006590 0.009275 0.011585 -0.000887 -0.013318 0.003000 1Cu 1f+1 -0.011470 0.008313 -0.012718 0.000114 -0.000088 -0.002074 1Cu 1f-1 0.014307 0.026454 -0.008933 0.000598 -0.016665 0.000114 1Cu 1f+2 0.010157 -0.002901 0.028654 0.000923 0.015772 -0.003168 1Cu 1f-2 -0.027447 0.021520 0.011772 0.000756 -0.008347 -0.001827 1Cu 1f+3 0.004560 -0.005491 -0.021249 0.000779 0.011432 -0.001847 1Cu 1f-3 0.018100 0.015898 0.006448 0.002967 0.003008 -0.004046 2C 1s -0.000110 0.000118 -0.000156 -0.000079 -0.000180 0.000572 2C 2s -0.000146 0.000073 -0.000072 -0.000036 -0.000281 0.000476 2C 3s -0.001108 0.009834 -0.004012 -0.008129 0.008880 0.022635 2C 4s 0.004139 -0.064513 0.024189 0.022081 -0.016722 -0.125610 2C 5s 0.022861 0.118766 -0.228514 -0.059927 0.023612 0.129403 2C 1pz 0.000229 0.000980 0.002337 0.002041 0.002586 0.000916 2C 1px 0.000429 -0.002261 -0.006157 -0.006920 -0.005736 0.000645 2C 1py 0.000180 -0.000355 -0.001364 -0.001898 0.000322 -0.000900 2C 2pz 0.006602 -0.074764 -0.004493 -0.028297 -0.014732 -0.075984 2C 2px -0.039496 0.081404 0.088027 0.097998 0.064341 0.019178 2C 2py -0.012044 -0.003599 0.031986 0.024147 0.008885 -0.020190 2C 3pz -0.015586 0.020093 -0.071944 -0.020297 -0.004441 0.027054 2C 3px 0.071435 0.022182 0.050475 0.025241 -0.004763 -0.001951 2C 3py 0.020054 0.026097 -0.015136 -0.004846 0.003493 0.014592 2C 1dz2 0.028904 0.014267 -0.004066 0.012824 -0.006636 -0.011346 2C 1dxz -0.049069 -0.030397 0.009823 -0.018619 0.011508 0.009927 2C 1dyz 0.003763 -0.003354 -0.005746 -0.001388 0.000370 -0.007968 2C 1dx2y2 0.001339 -0.002394 -0.009154 -0.005783 0.001187 -0.000510 2C 1dxy -0.043199 -0.015537 0.026702 -0.003887 0.006971 0.017217 2C 2dz2 0.040420 0.014523 -0.022044 0.001586 -0.029828 -0.017018 2C 2dxz -0.079312 -0.048958 0.044552 -0.010914 0.047193 0.012907 2C 2dyz 0.011235 0.031344 0.051776 0.048601 -0.004378 -0.007037 2C 2dx2y2 0.012411 0.066310 0.057492 0.067032 -0.004786 0.025669 2C 2dxy -0.083135 -0.162041 -0.076899 -0.128452 0.053278 -0.052715 2C 1f0 0.064548 0.048958 -0.018592 0.025814 -0.020019 -0.015727 2C 1f+1 -0.062142 -0.049140 0.020501 -0.022977 0.022139 0.010037 2C 1f-1 0.017985 0.006415 -0.008150 0.004880 -0.007188 -0.009894 2C 1f+2 -0.024250 -0.016304 0.003229 -0.011176 0.008318 0.009639 2C 1f-2 -0.069813 -0.045662 0.030238 -0.019260 0.020348 0.012309 2C 1f+3 -0.023738 -0.009866 0.010797 -0.006168 0.010451 0.007148 2C 1f-3 0.015281 0.012414 -0.006467 0.004193 -0.000435 -0.006783 3C 1s -0.000201 -0.000117 0.000190 0.000298 0.000343 -0.000193 3C 2s -0.000258 -0.000205 0.000140 0.000225 0.000185 -0.000087 3C 3s -0.005249 0.003698 0.002534 0.012002 0.019152 -0.010421 3C 4s 0.021044 -0.013445 -0.034383 -0.079207 -0.102780 0.056562 3C 5s 0.037355 0.025608 0.194604 0.110029 0.096487 -0.209126 3C 1pz 0.000341 0.002410 -0.001673 -0.003258 -0.002813 -0.001838 3C 1px -0.001614 -0.006591 0.000786 0.004324 0.005491 0.005499 3C 1py -0.001259 -0.001131 -0.000396 0.000311 -0.000539 -0.000604 3C 2pz -0.017321 -0.033303 0.014634 0.024351 0.019619 0.035419 3C 2px 0.064914 0.082897 -0.086391 -0.107473 -0.095978 -0.048706 3C 2py 0.016751 0.021857 0.025547 0.023308 0.032262 -0.030625 3C 3pz 0.028290 -0.023066 0.037662 0.017609 0.014931 -0.018730 3C 3px -0.068833 0.055065 0.005348 -0.009278 -0.038579 -0.023990 3C 3py -0.023631 -0.001130 -0.039658 -0.019662 -0.020996 0.040508 3C 1dz2 -0.030465 -0.014792 -0.009205 0.007855 0.003610 -0.003037 3C 1dxz 0.040408 0.020906 0.009329 -0.014775 -0.006702 0.005347 3C 1dyz 0.029042 0.008605 0.013351 -0.001859 0.001787 0.004570 3C 1dx2y2 0.042377 0.010417 0.019895 -0.003406 0.000084 0.007816 3C 1dxy -0.062200 -0.004353 -0.030758 0.002197 -0.000292 -0.019504 3C 2dz2 -0.063808 0.056427 -0.100174 -0.059795 -0.024619 -0.058145 3C 2dxz 0.084663 -0.074850 0.134359 0.083655 0.036980 0.077574 3C 2dyz 0.053156 0.005035 0.054127 0.020769 0.009135 0.001283 3C 2dx2y2 0.086693 0.000693 0.081365 0.020356 0.003601 0.033398 3C 2dxy -0.097147 -0.064547 -0.019470 0.049255 0.050085 0.000154 3C 1f0 0.007136 0.000547 0.010898 0.002365 0.004591 0.001681 3C 1f+1 -0.017263 -0.004124 -0.015617 -0.004293 -0.007030 -0.000893 3C 1f-1 0.039105 0.012533 0.020319 -0.003359 -0.003780 0.006642 3C 1f+2 0.072247 0.021231 0.039934 -0.003308 0.000694 0.014259 3C 1f-2 -0.055174 -0.019053 -0.026918 0.009230 0.006672 -0.012856 3C 1f+3 0.091305 0.016018 0.055761 -0.006378 -0.006231 0.026770 3C 1f-3 0.092765 0.024829 0.053895 -0.005138 -0.004171 0.019400 4C 1s -0.000131 0.000874 -0.000256 -0.001034 0.002626 0.003760 4C 2s -0.000380 0.002697 -0.001100 -0.003494 0.005468 0.011020 4C 3s 0.021763 -0.031313 0.038923 0.058925 0.039303 -0.135432 4C 4s -0.102567 0.025309 -0.154722 -0.139037 -0.466006 0.160421 4C 5s -0.030042 -0.018420 -0.134200 0.011652 -0.145997 -0.055563 4C 1pz 0.026110 0.016904 -0.015055 0.003808 0.017579 -0.016100 4C 1px -0.074965 -0.062819 0.051438 0.013485 -0.074618 -0.015133 4C 1py -0.014049 -0.013173 0.012266 0.007291 -0.018355 -0.014228 4C 2pz 0.272202 -0.090075 0.007100 -0.017789 -0.141547 -0.068386 4C 2px -0.943026 0.057624 -0.051218 0.046612 -0.183737 -0.044588 4C 2py -0.220346 -0.007801 -0.004965 0.007977 -0.127328 -0.055701 4C 3pz 0.185910 0.127487 -0.279941 -0.024190 -0.039458 0.061493 4C 3px -0.564768 -0.119632 0.040746 -0.059866 -0.063936 0.111186 4C 3py -0.108428 0.028054 -0.159530 -0.029474 -0.063600 0.065303 4C 1dz2 -0.016720 0.008269 0.063117 0.018328 0.019966 0.049536 4C 1dxz 0.029174 -0.005869 -0.100803 -0.029229 -0.021399 -0.049387 4C 1dyz -0.002995 -0.043335 -0.051959 -0.043465 0.002837 -0.024112 4C 1dx2y2 0.004156 -0.060191 -0.075987 -0.052559 -0.016117 -0.056735 4C 1dxy 0.018684 0.113500 0.084822 0.108417 -0.060319 0.014229 4C 2dz2 0.127671 0.060609 0.167060 0.114783 -0.085722 0.094249 4C 2dxz -0.196311 -0.056924 -0.251034 -0.104616 0.112083 -0.153119 4C 2dyz -0.002925 -0.100227 -0.171668 -0.121917 -0.022334 -0.047425 4C 2dx2y2 -0.023836 -0.167769 -0.226174 -0.203767 0.022461 -0.078094 4C 2dxy -0.155184 0.303802 0.226848 0.253858 -0.031123 0.121668 4C 1f0 -0.201877 -0.040538 0.201683 0.034391 0.024181 0.100897 4C 1f+1 0.200682 0.045921 -0.185720 -0.017729 0.004481 -0.123353 4C 1f-1 -0.058508 -0.108530 -0.021787 -0.059645 0.011144 -0.017953 4C 1f+2 0.122786 0.009335 -0.099237 -0.024864 -0.024103 -0.041367 4C 1f-2 0.245096 0.209622 -0.070717 0.113498 -0.063337 -0.060674 4C 1f+3 0.183818 0.187852 0.046111 0.126657 -0.052050 -0.005994 4C 1f-3 0.045474 0.012313 0.043282 0.039186 -0.008386 -0.007105 5C 1s 0.000512 0.001088 0.000232 0.001802 0.004697 -0.002161 5C 2s 0.000743 0.002579 0.001156 0.004604 0.010967 -0.005730 5C 3s 0.014959 -0.006805 -0.045138 -0.045088 -0.022988 0.054829 5C 4s -0.093406 -0.089686 0.191005 0.006559 -0.412112 0.007285 5C 5s -0.033030 -0.108931 0.162048 -0.063745 -0.072420 0.106122 5C 1pz -0.022598 -0.018988 -0.017922 -0.011935 -0.026759 0.018485 5C 1px 0.066713 0.044730 0.049661 0.022746 0.047220 -0.035430 5C 1py 0.014908 0.013636 0.011753 0.011684 0.026106 -0.017504 5C 2pz -0.335096 -0.021849 0.029474 -0.068111 -0.214837 0.098396 5C 2px 0.933210 -0.072345 -0.084882 0.103543 0.111474 -0.209056 5C 2py 0.194540 0.013245 -0.032866 0.078094 0.227009 -0.095515 5C 3pz -0.185810 -0.052674 0.099711 0.035337 0.003311 -0.069894 5C 3px 0.606800 0.074276 0.208162 0.005709 0.112897 -0.054474 5C 3py 0.105739 0.070546 -0.214988 -0.059775 -0.009762 0.112329 5C 1dz2 0.020134 -0.051398 0.066397 0.047335 0.032451 0.037543 5C 1dxz -0.028197 0.097797 -0.114266 -0.065247 -0.011598 -0.086698 5C 1dyz -0.023213 -0.016025 -0.018180 0.020966 0.033114 -0.020307 5C 1dx2y2 -0.042689 -0.028535 -0.033299 0.006562 -0.019747 -0.014539 5C 1dxy 0.056361 0.119912 -0.022728 -0.108518 -0.074020 0.002142 5C 2dz2 -0.070495 -0.146466 0.151290 0.134349 0.113932 0.125617 5C 2dxz 0.114557 0.266400 -0.280445 -0.227921 -0.133278 -0.187332 5C 2dyz 0.114698 -0.037286 -0.050978 0.010857 0.016571 -0.008020 5C 2dx2y2 0.121449 -0.044868 -0.054357 -0.007490 -0.058207 -0.031177 5C 2dxy -0.237609 0.319807 -0.164670 -0.254786 -0.096176 -0.082358 5C 1f0 0.104185 -0.068588 0.104180 0.061916 0.057909 0.057100 5C 1f+1 -0.029711 0.099843 -0.070891 -0.066771 -0.020308 -0.042504 5C 1f-1 -0.137796 0.008544 -0.127926 -0.024718 -0.018815 -0.057671 5C 1f+2 -0.316329 -0.062666 -0.186041 0.009541 -0.018644 -0.077169 5C 1f-2 0.128827 0.007853 0.152100 0.029931 0.028151 0.055890 5C 1f+3 -0.289774 -0.211165 -0.042333 0.125244 0.058523 0.012435 5C 1f-3 -0.317625 -0.148388 -0.119402 0.082906 0.023775 -0.048674 6C 1s -0.000546 0.001092 0.000250 -0.002033 0.004645 0.002098 6C 2s -0.000859 0.002565 0.001185 -0.005171 0.010954 0.005540 6C 3s -0.012212 -0.005930 -0.045206 0.046707 -0.026094 -0.052124 6C 4s 0.085653 -0.092070 0.189950 0.013335 -0.395479 -0.011515 6C 5s 0.032615 -0.105028 0.165824 0.064406 -0.066900 -0.110098 6C 1pz -0.022947 0.018808 0.018145 -0.013454 0.026179 0.019196 6C 1px 0.067136 -0.044190 -0.050218 0.025748 -0.044929 -0.038595 6C 1py 0.015259 -0.013622 -0.012120 0.013230 -0.025930 -0.017862 6C 2pz -0.334880 0.016201 -0.031054 -0.077772 0.206495 0.098829 6C 2px 0.932891 0.085675 0.084508 0.105694 -0.095334 -0.212580 6C 2py 0.193857 -0.007752 0.035006 0.088634 -0.219216 -0.094913 6C 3pz -0.185974 0.049672 -0.099433 0.042811 -0.001615 -0.064808 6C 3px 0.606327 -0.065176 -0.204381 0.014805 -0.106575 -0.053130 6C 3py 0.112159 -0.067209 0.211153 -0.071809 0.003676 0.103684 6C 1dz2 -0.019219 -0.051199 0.065938 -0.048655 0.029566 -0.038677 6C 1dxz 0.027776 0.098248 -0.113696 0.065826 -0.007863 0.088100 6C 1dyz 0.023241 -0.015260 -0.018100 -0.022819 0.031797 0.020958 6C 1dx2y2 0.043830 -0.028817 -0.032648 -0.006509 -0.019944 0.015624 6C 1dxy -0.057163 0.118731 -0.023986 0.112861 -0.067888 -0.002443 6C 2dz2 0.071660 -0.144696 0.150649 -0.139441 0.104239 -0.125146 6C 2dxz -0.116712 0.263831 -0.281298 0.237886 -0.123022 0.188571 6C 2dyz -0.113165 -0.036249 -0.051632 -0.010193 0.014322 0.008871 6C 2dx2y2 -0.122256 -0.047522 -0.053596 0.007947 -0.054706 0.029414 6C 2dxy 0.236187 0.323268 -0.163868 0.257311 -0.078256 0.088476 6C 1f0 0.103841 0.069516 -0.103052 0.064034 -0.053287 0.058115 6C 1f+1 -0.029258 -0.100595 0.071194 -0.067934 0.016684 -0.044335 6C 1f-1 -0.137296 -0.010656 0.126709 -0.024943 0.016196 -0.058654 6C 1f+2 -0.317952 0.058623 0.184258 0.010211 0.016789 -0.078606 6C 1f-2 0.129569 -0.006080 -0.151030 0.031094 -0.026520 0.056909 6C 1f+3 -0.291528 0.206136 0.040197 0.129557 -0.052108 0.012043 6C 1f-3 -0.319739 0.144936 0.117160 0.086823 -0.022350 -0.049061 7C 1s 0.000010 0.000975 -0.000353 0.000846 0.002635 -0.003730 7C 2s 0.000129 0.002839 -0.001302 0.003119 0.005631 -0.010889 7C 3s -0.022433 -0.028184 0.038051 -0.060856 0.032991 0.132183 7C 4s 0.111883 0.008413 -0.142984 0.165180 -0.441795 -0.149849 7C 5s 0.041531 -0.023819 -0.126656 -0.003355 -0.146351 0.060202 7C 1pz 0.025679 -0.016290 0.014490 0.004883 -0.016863 -0.015293 7C 1px -0.075773 0.061646 -0.051973 0.009111 0.073789 -0.016427 7C 1py -0.014578 0.013274 -0.012781 0.006176 0.018567 -0.014288 7C 2pz 0.267906 0.098267 -0.007437 -0.025714 0.141415 -0.069423 7C 2px -0.943844 -0.070151 0.046245 0.030124 0.174493 -0.044486 7C 2py -0.221287 0.006820 0.004075 -0.002284 0.123487 -0.057160 7C 3pz 0.197992 -0.124938 0.277587 -0.037543 0.039695 0.053308 7C 3px -0.564529 0.111255 -0.045559 -0.066561 0.055797 0.108960 7C 3py -0.103645 -0.027414 0.158245 -0.042140 0.061100 0.059476 7C 1dz2 0.016766 0.008898 0.062930 -0.019433 0.018240 -0.050648 7C 1dxz -0.028874 -0.005180 -0.100328 0.029445 -0.019547 0.050222 7C 1dyz 0.003349 -0.043740 -0.052723 0.043155 0.005509 0.025027 7C 1dx2y2 -0.001913 -0.061628 -0.075326 0.053066 -0.012397 0.057496 7C 1dxy -0.019771 0.113311 0.085591 -0.104003 -0.065781 -0.014920 7C 2dz2 -0.128750 0.059157 0.168077 -0.111413 -0.094519 -0.093177 7C 2dxz 0.195825 -0.051638 -0.249345 0.094292 0.116385 0.152009 7C 2dyz 0.005167 -0.102804 -0.171723 0.121364 -0.015124 0.051481 7C 2dx2y2 0.028117 -0.172780 -0.225771 0.204508 0.037476 0.081567 7C 2dxy 0.151944 0.304026 0.227538 -0.246924 -0.043814 -0.125741 7C 1f0 -0.202111 0.037977 -0.201575 0.033987 -0.022852 0.103267 7C 1f+1 0.201234 -0.044583 0.185522 -0.015481 -0.003873 -0.124266 7C 1f-1 -0.059562 0.108179 0.022464 -0.058807 -0.014508 -0.018830 7C 1f+2 0.121200 -0.006287 0.098989 -0.025665 0.022577 -0.042929 7C 1f-2 0.246473 -0.207138 0.069637 0.110579 0.071114 -0.060455 7C 1f+3 0.186386 -0.185891 -0.046043 0.123134 0.059939 -0.005399 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0.017095 -0.026619 33O 2dxy -0.121453 0.296621 0.204968 -0.220629 -0.034874 -0.107704 33O 1f0 0.083198 -0.016370 0.092098 -0.004447 0.006295 -0.047821 33O 1f+1 -0.162553 -0.014575 -0.189944 0.075318 0.032252 0.109810 33O 1f-1 0.084855 -0.051630 -0.012511 0.047907 0.011994 -0.017400 33O 1f+2 -0.037153 0.022992 -0.035472 -0.002424 -0.018285 0.027024 33O 1f-2 -0.122107 0.156037 0.064321 -0.118659 -0.043350 -0.007228 33O 1f+3 -0.081847 0.047182 -0.057445 -0.009775 -0.014421 0.031976 33O 1f-3 -0.068789 0.117909 0.085971 -0.096372 -0.028056 -0.044896 34O 1s 0.000643 0.000023 -0.000483 0.000340 0.000877 -0.000515 34O 2s 0.001727 0.000521 -0.001218 0.001335 0.002860 -0.001965 34O 3s -0.047731 -0.011986 0.016061 -0.019138 -0.040084 0.027969 34O 4s 0.321336 0.013397 -0.086673 0.030088 0.122896 -0.041157 34O 5s 0.176593 0.309918 0.263106 0.164707 0.012430 -0.292666 34O 1pz -0.035353 -0.019037 0.041047 -0.020042 0.018789 -0.018753 34O 1px -0.026306 -0.013547 0.002617 -0.009853 -0.006191 0.007479 34O 1py 0.052226 -0.036069 0.002919 -0.027085 -0.000153 0.000372 34O 2pz 0.178023 0.081950 -0.190675 0.099336 -0.086567 0.101980 34O 2px 0.199293 0.113351 0.020595 0.068139 0.048379 -0.060171 34O 2py -0.286458 0.154119 -0.011133 0.128464 -0.016987 0.012355 34O 3pz 0.134195 -0.037107 -0.235243 0.035445 -0.069024 0.119005 34O 3px 0.794862 -0.039985 -0.191031 0.002366 -0.039241 -0.022131 34O 3py -0.392367 0.320093 0.202140 0.115825 -0.025639 -0.000322 34O 1dz2 0.062000 -0.071693 0.010885 -0.097480 0.007209 -0.070204 34O 1dxz 0.110543 -0.274373 0.194093 -0.261671 0.156463 -0.126604 34O 1dyz -0.156581 0.156144 0.006066 0.112845 -0.032755 0.048350 34O 1dx2y2 -0.274461 -0.029177 0.230513 -0.126152 0.064244 -0.101255 34O 1dxy -0.112401 -0.175856 0.160096 -0.116558 0.030531 -0.134256 34O 2dz2 -0.088573 0.042560 -0.004095 0.069452 -0.011566 0.070216 34O 2dxz 0.049850 0.278149 -0.327012 0.291567 -0.192114 0.192088 34O 2dyz 0.142098 -0.155578 0.018222 -0.118252 0.040244 -0.054338 34O 2dx2y2 0.224296 0.103295 -0.184118 0.162441 -0.060417 0.072908 34O 2dxy -0.107200 0.281886 -0.106377 0.186846 -0.059328 0.130439 34O 1f0 -0.130856 -0.065695 0.132733 -0.070667 0.050586 -0.074955 34O 1f+1 -0.017900 -0.033078 0.022666 -0.036898 0.010788 -0.008044 34O 1f-1 0.065679 -0.020432 -0.032340 -0.001041 0.001135 0.022188 34O 1f+2 0.132303 0.059707 -0.165472 0.072324 -0.052816 0.082975 34O 1f-2 -0.065007 -0.032973 0.058583 -0.020264 0.018527 -0.042009 34O 1f+3 0.134157 -0.116887 -0.003123 -0.091040 0.027938 0.015385 34O 1f-3 0.215404 -0.166844 -0.008596 -0.118268 0.044881 -0.027358 35O 1s -0.001186 0.000870 -0.000271 0.000503 0.000766 -0.001716 35O 2s -0.003697 0.002402 -0.000417 0.001703 0.002780 -0.005764 35O 3s 0.072400 -0.023858 -0.002750 -0.014125 -0.030431 0.062884 35O 4s -0.331929 0.070657 0.014269 -0.026600 -0.091235 -0.075352 35O 5s -0.405590 -0.297343 0.303248 0.064436 0.716196 -0.128503 35O 1pz 0.042993 -0.000066 0.039176 -0.002406 0.005615 -0.027543 35O 1px 0.024002 0.007536 0.012956 -0.023857 -0.047700 0.028746 35O 1py 0.035795 -0.042345 -0.023574 0.025224 -0.005469 0.018112 35O 2pz -0.239229 0.003763 -0.175277 0.013323 -0.010295 0.139223 35O 2px -0.188944 -0.100512 0.011545 0.081707 0.172606 -0.080330 35O 2py -0.219529 0.164595 0.138229 -0.143876 0.020454 -0.066971 35O 3pz -0.254785 0.224285 -0.322958 -0.004702 -0.125824 0.101009 35O 3px -0.683069 0.015183 -0.034754 -0.043431 0.165301 0.096288 35O 3py -0.425782 0.273229 -0.045194 -0.155868 -0.063385 0.036947 35O 1dz2 -0.166560 0.191420 0.021912 -0.138132 -0.000246 -0.100557 35O 1dxz -0.053813 0.147425 0.218918 -0.192132 -0.044297 -0.066879 35O 1dyz -0.133705 0.069415 -0.048733 -0.003633 -0.103459 0.043724 35O 1dx2y2 0.163974 0.121276 0.329019 -0.215541 -0.087967 -0.135884 35O 1dxy 0.076278 -0.225193 -0.122728 0.112268 -0.057124 0.117357 35O 2dz2 0.168103 -0.155187 -0.053169 0.122849 -0.029554 0.113432 35O 2dxz -0.118900 -0.090763 -0.335367 0.184174 0.029708 0.140241 35O 2dyz 0.051075 -0.032523 -0.012043 0.004986 0.090766 -0.009936 35O 2dx2y2 -0.106240 -0.234117 -0.315487 0.276344 0.143675 0.116336 35O 2dxy -0.165949 0.284840 0.178140 -0.171016 0.067300 -0.144370 35O 1f0 0.129999 0.000689 0.153517 -0.051883 0.004701 -0.080849 35O 1f+1 -0.052822 0.030969 -0.039351 -0.033236 -0.052082 0.054473 35O 1f-1 -0.010901 -0.053331 -0.047802 0.032494 -0.013164 0.033211 35O 1f+2 -0.085883 0.003393 -0.106763 0.024220 -0.003481 0.039483 35O 1f-2 -0.154322 0.049209 -0.107514 -0.004457 -0.008613 0.058030 35O 1f+3 -0.109801 0.199009 0.117595 -0.159206 -0.072269 -0.028147 35O 1f-3 0.039404 -0.063009 -0.053503 0.036584 -0.044725 0.069070 708 709 710 711 712 713 7.02244 7.02818 7.03707 7.04091 7.08036 7.16825 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000138 -0.001315 -0.000122 -0.000162 0.000200 0.000885 0Cu 2s -0.000220 -0.006511 -0.000472 -0.000552 0.000369 0.001883 0Cu 3s -0.002275 -0.028901 -0.002484 -0.003153 0.003371 0.015355 0Cu 4s 0.004382 0.093764 0.006329 0.008338 -0.007001 -0.031979 0Cu 5s -0.020782 -0.261667 -0.123168 -0.023408 0.061198 0.079718 0Cu 6s 0.020424 0.303415 0.094727 0.021738 -0.022185 -0.086669 0Cu 1pz -0.004638 -0.002951 0.001545 0.000736 0.002263 0.000301 0Cu 1px -0.001716 0.008163 -0.001152 0.000313 0.001038 -0.000114 0Cu 1py 0.000750 0.000251 0.006362 0.000337 -0.000607 -0.005172 0Cu 2pz 0.018265 0.013611 -0.006072 -0.002589 -0.008435 -0.001600 0Cu 2px 0.006940 -0.038139 0.004260 -0.001447 -0.004095 0.001690 0Cu 2py -0.002834 -0.001743 -0.025752 -0.001421 0.002357 0.016865 0Cu 3pz -0.020987 -0.038383 0.007408 0.000563 0.003622 0.006792 0Cu 3px -0.009842 0.111217 -0.003442 0.003913 0.004580 -0.015483 0Cu 3py 0.001871 0.009430 0.037682 0.002772 -0.002115 0.016260 0Cu 1dz2 0.008961 -0.004705 -0.001405 0.008504 -0.008400 -0.000745 0Cu 1dxz -0.014407 -0.004226 0.006420 -0.005541 0.013974 -0.001648 0Cu 1dyz 0.003371 -0.001886 -0.005495 -0.004748 0.009087 0.000869 0Cu 1dx2y2 -0.006237 0.007156 -0.005497 -0.000668 0.005513 0.001345 0Cu 1dxy 0.005055 0.005235 0.019747 0.000931 0.000159 -0.001863 0Cu 2dz2 -0.029298 0.019966 0.003574 -0.029686 0.023987 0.001461 0Cu 2dxz 0.045996 0.020670 -0.021242 0.012832 -0.039950 0.005181 0Cu 2dyz -0.011249 0.008452 0.017277 -0.006824 -0.025205 -0.004576 0Cu 2dx2y2 0.018540 -0.032346 0.020063 -0.002065 -0.015823 -0.005993 0Cu 2dxy -0.016293 -0.018162 -0.059494 -0.010385 0.000248 0.014469 0Cu 3dz2 0.062935 -0.070209 -0.000967 0.097016 -0.025520 -0.000976 0Cu 3dxz -0.080294 -0.080132 0.038114 -0.020710 0.048232 -0.009442 0Cu 3dyz 0.065296 -0.032836 -0.028626 0.141364 0.045522 0.018791 0Cu 3dx2y2 -0.021854 0.118569 -0.037746 0.024786 0.019466 0.023223 0Cu 3dxy 0.044660 0.049704 0.081803 0.069214 0.002363 -0.070316 0Cu 4pz -0.021827 0.119314 -0.013682 -0.031055 0.096177 -0.029001 0Cu 4px 0.004883 -0.314828 0.017783 -0.023629 0.009490 0.067708 0Cu 4py 0.018059 -0.009192 -0.022668 -0.010182 -0.010450 -0.163393 0Cu 4dz2 -0.279660 0.033887 0.017285 -0.064822 0.158105 -0.036000 0Cu 4dxz 0.278697 0.046550 -0.187430 0.006485 -0.249223 0.048479 0Cu 4dyz -0.295714 -0.002974 0.131724 -0.028591 -0.183645 -0.006633 0Cu 4dx2y2 0.084652 -0.034238 0.202548 0.008929 -0.162729 -0.044676 0Cu 4dxy -0.163761 0.014600 -0.348277 -0.032658 -0.024950 -0.081156 0Cu 1f0 0.011102 -0.006612 0.011646 -0.001287 -0.003997 -0.030333 0Cu 1f+1 -0.007830 0.003740 0.006573 -0.006989 0.009247 -0.005767 0Cu 1f-1 -0.010199 -0.001640 0.026170 0.004534 0.013721 -0.046253 0Cu 1f+2 0.023873 0.006973 0.002365 0.004859 -0.022422 -0.009877 0Cu 1f-2 -0.000532 0.001709 0.023272 -0.002728 -0.008545 -0.049195 0Cu 1f+3 -0.012928 0.009303 -0.007262 -0.000987 0.013731 0.028173 0Cu 1f-3 0.006323 0.002716 0.014001 0.003913 -0.000206 -0.028254 1Cu 1s -0.000140 0.001335 -0.000129 0.000178 0.000198 -0.001026 1Cu 2s -0.000231 0.006536 -0.000500 0.000577 0.000370 -0.002150 1Cu 3s -0.002310 0.029215 -0.002623 0.003414 0.003350 -0.017762 1Cu 4s 0.004574 -0.094277 0.006743 -0.008853 -0.007080 0.036717 1Cu 5s -0.020828 0.263690 -0.124194 0.018861 0.062271 -0.086106 1Cu 6s 0.022388 -0.304702 0.095828 -0.016382 -0.025649 0.092429 1Cu 1pz 0.004652 -0.002947 -0.001638 0.000687 -0.002236 0.000347 1Cu 1px 0.001676 0.008168 0.001113 0.000364 -0.001039 -0.000100 1Cu 1py -0.000775 0.000292 -0.006326 -0.000122 0.000634 -0.005138 1Cu 2pz -0.018329 0.013602 0.006432 -0.002410 0.008328 -0.001829 1Cu 2px -0.006771 -0.038167 -0.004099 -0.001596 0.004111 0.001670 1Cu 2py 0.002919 -0.001919 0.025600 0.000423 -0.002437 0.016719 1Cu 3pz 0.021187 -0.038441 -0.007805 0.000450 -0.003493 0.007623 1Cu 3px 0.009496 0.111312 0.003174 0.003589 -0.004725 -0.015759 1Cu 3py -0.001820 0.009800 -0.037399 0.000233 0.001935 0.016587 1Cu 1dz2 0.008533 0.004823 -0.000843 -0.008738 -0.008501 0.000708 1Cu 1dxz -0.014746 0.004118 0.006028 0.005813 0.014096 0.001846 1Cu 1dyz 0.003380 0.002004 -0.005742 0.004401 0.009275 -0.000868 1Cu 1dx2y2 -0.006359 -0.007153 -0.005414 -0.000163 0.005000 -0.001425 1Cu 1dxy 0.005200 -0.005190 0.019802 0.000537 0.000003 0.001806 1Cu 2dz2 -0.028083 -0.020324 0.001585 0.030273 0.024220 -0.001287 1Cu 2dxz 0.047069 -0.020332 -0.020347 -0.013777 -0.040354 -0.005773 1Cu 2dyz -0.011635 -0.008822 0.016369 0.007790 -0.025763 0.004535 1Cu 2dx2y2 0.018677 0.032296 0.019434 0.004784 -0.014244 0.006134 1Cu 2dxy -0.016788 0.018026 -0.060284 0.005988 0.000761 -0.014319 1Cu 3dz2 0.061116 0.071588 0.005941 -0.097740 -0.025382 0.000211 1Cu 3dxz -0.082663 0.079283 0.036552 0.022618 0.049385 0.010157 1Cu 3dyz 0.067945 0.035290 -0.016651 -0.142042 0.046714 -0.018861 1Cu 3dx2y2 -0.020947 -0.118136 -0.034576 -0.029963 0.015905 -0.022720 1Cu 3dxy 0.046216 -0.048739 0.087241 -0.063462 0.001019 0.070154 1Cu 4pz 0.022565 0.118907 0.014126 -0.030227 -0.096495 -0.033691 1Cu 4px -0.004194 -0.314601 -0.017056 -0.022034 -0.009562 0.069892 1Cu 4py -0.020706 -0.010737 0.021243 -0.011020 0.011338 -0.165437 1Cu 4dz2 -0.279483 -0.037289 0.017886 0.065550 0.160912 0.040923 1Cu 4dxz 0.279478 -0.046618 -0.191127 -0.013967 -0.245806 -0.048772 1Cu 4dyz -0.295161 -0.005818 0.133139 0.037761 -0.185989 0.011124 1Cu 4dx2y2 0.089141 0.032943 0.201016 0.007650 -0.167984 0.040336 1Cu 4dxy -0.163302 -0.016552 -0.348611 0.005407 -0.026877 0.082123 1Cu 1f0 -0.011203 -0.006619 -0.011580 -0.002316 0.004053 -0.030366 1Cu 1f+1 0.007915 0.003718 -0.006102 -0.007387 -0.009141 -0.005954 1Cu 1f-1 0.010127 -0.001531 -0.026428 0.002704 -0.013483 -0.046137 1Cu 1f+2 -0.023824 0.006932 -0.002626 0.004457 0.022293 -0.010121 1Cu 1f-2 0.000399 0.001819 -0.022886 -0.004537 0.008676 -0.049300 1Cu 1f+3 0.013079 0.009275 0.007274 -0.000153 -0.013788 0.028096 1Cu 1f-3 -0.006553 0.002761 -0.014199 0.002787 0.000306 -0.028358 2C 1s 0.000815 -0.000297 -0.000195 0.000799 0.000736 -0.003043 2C 2s 0.000921 -0.000388 -0.000237 0.000608 0.000858 -0.003794 2C 3s 0.003359 0.000776 -0.006956 0.021793 -0.006600 0.057610 2C 4s -0.071950 0.027681 0.047631 -0.200571 -0.034243 0.162038 2C 5s 0.366509 0.030429 -0.053575 0.084847 0.235656 0.407135 2C 1pz -0.007526 0.005292 0.005630 -0.001724 -0.000951 0.016053 2C 1px 0.014220 -0.014933 -0.018420 0.006357 -0.012351 0.004096 2C 1py 0.002178 -0.002896 -0.004050 0.001368 -0.005322 0.015369 2C 2pz 0.003840 -0.048213 -0.047940 -0.093594 -0.093231 0.157319 2C 2px -0.221999 0.195481 0.240824 -0.134715 0.132098 0.035515 2C 2py -0.086570 0.044586 0.068951 -0.094689 0.002832 0.020470 2C 3pz 0.109198 -0.012223 -0.028178 0.024516 0.051200 0.092672 2C 3px -0.037861 0.053646 0.015291 -0.001393 0.061367 -0.015904 2C 3py 0.045019 0.025827 -0.016622 -0.024201 0.046964 0.139768 2C 1dz2 -0.012048 0.000846 0.009698 0.000727 0.000710 -0.001121 2C 1dxz 0.008956 -0.000605 -0.012262 -0.010083 -0.012063 0.000284 2C 1dyz -0.004827 0.001265 0.006039 -0.005132 -0.004214 0.011050 2C 1dx2y2 0.003093 0.001044 0.002594 0.003516 0.003237 -0.006797 2C 1dxy 0.008971 -0.002794 -0.018835 -0.007756 -0.006227 0.003334 2C 2dz2 0.028230 -0.046294 -0.042030 0.009845 -0.037335 0.030922 2C 2dxz -0.056260 0.072527 0.068766 -0.052074 0.045668 0.006421 2C 2dyz -0.062450 0.022793 0.026578 -0.065854 -0.002727 0.058990 2C 2dx2y2 -0.041742 0.023526 0.028961 -0.002081 0.035310 -0.035060 2C 2dxy 0.027093 0.018778 0.015778 -0.018133 -0.020336 0.005308 2C 1f0 -0.013023 -0.004314 0.010319 0.010771 0.002883 0.014561 2C 1f+1 0.006040 0.008440 -0.008477 -0.022883 -0.011376 0.041984 2C 1f-1 -0.002235 -0.001766 0.002654 -0.001588 -0.002268 0.000375 2C 1f+2 0.006666 0.004560 -0.000325 0.004369 0.005384 -0.032839 2C 1f-2 0.003855 0.008570 -0.007252 -0.019596 0.000003 -0.003343 2C 1f+3 -0.009401 0.014066 0.007546 -0.008991 0.006707 -0.003782 2C 1f-3 -0.012509 0.010516 0.010646 -0.009357 0.000341 0.033532 3C 1s -0.000866 0.000256 -0.000214 0.000633 -0.000705 0.003760 3C 2s -0.001049 0.000437 -0.000300 0.000537 -0.000744 0.004891 3C 3s -0.002221 -0.006070 -0.008597 0.024313 0.003429 -0.096361 3C 4s 0.062460 0.017538 0.048188 -0.187088 0.045812 -0.131849 3C 5s -0.336296 -0.060137 0.043830 0.102847 -0.236888 -0.790808 3C 1pz -0.003838 0.004081 -0.006397 0.001123 0.006017 -0.013073 3C 1px 0.014979 -0.014046 0.018184 -0.007533 -0.010534 -0.004997 3C 1py 0.000373 -0.002504 0.004655 -0.003164 -0.006456 0.023224 3C 2pz 0.098097 -0.046156 0.092401 -0.083353 -0.014171 -0.027175 3C 2px -0.169975 0.181491 -0.240819 0.086038 0.155601 -0.059712 3C 2py -0.091087 0.017945 -0.066597 0.145087 -0.027558 0.185566 3C 3pz -0.059029 -0.027494 0.027056 -0.014143 -0.034293 -0.212147 3C 3px -0.044675 0.048966 -0.061472 0.010780 -0.002072 -0.132215 3C 3py 0.078952 0.017954 -0.003837 -0.021469 0.067760 0.149559 3C 1dz2 -0.008102 0.002793 -0.007440 -0.003308 0.006852 -0.001170 3C 1dxz 0.013626 -0.003322 0.009436 0.001727 -0.006357 0.000904 3C 1dyz 0.001072 -0.002291 0.004930 0.008822 -0.008232 0.009804 3C 1dx2y2 0.000992 -0.002764 0.008475 0.010056 -0.012840 0.003978 3C 1dxy -0.008481 0.001920 -0.016129 -0.003723 0.004482 0.000253 3C 2dz2 -0.003264 0.000603 -0.037102 0.014551 -0.003506 -0.030528 3C 2dxz -0.004368 0.005774 0.037882 -0.008197 0.015323 -0.047157 3C 2dyz -0.056372 0.025993 -0.031914 0.063495 0.000533 0.060131 3C 2dx2y2 -0.026679 0.020717 -0.010497 0.039813 0.010370 0.044133 3C 2dxy 0.054077 -0.076005 0.088130 -0.035382 -0.063037 0.059566 3C 1f0 0.009229 -0.011439 0.013713 -0.003595 -0.004564 -0.024384 3C 1f+1 -0.004250 0.006418 -0.010353 -0.004064 0.008010 -0.028501 3C 1f-1 -0.000873 0.002168 0.001303 0.007342 -0.001812 0.011143 3C 1f+2 -0.003822 0.008328 -0.000804 0.019809 -0.001235 -0.007668 3C 1f-2 -0.009121 0.001942 -0.006386 -0.001327 -0.000746 0.034446 3C 1f+3 0.006470 0.003721 0.014983 0.006398 0.000901 -0.031441 3C 1f-3 -0.001879 0.005624 0.008337 0.025624 -0.009323 0.056616 4C 1s 0.004006 -0.001160 -0.001327 0.005825 0.004966 -0.012103 4C 2s 0.011049 -0.002031 -0.003335 0.013232 0.013438 -0.024120 4C 3s -0.132383 0.020530 0.032420 -0.076868 -0.100682 0.104845 4C 4s 0.150947 -0.011502 0.001143 -0.231187 -0.151813 0.574873 4C 5s 0.290090 -0.019765 0.021463 -0.123000 -0.004803 0.007733 4C 1pz -0.078912 0.087447 0.076417 -0.048221 0.012882 0.042394 4C 1px 0.180730 -0.259444 -0.225471 0.092027 -0.122832 0.022673 4C 1py 0.022080 -0.050169 -0.042178 0.007758 -0.041613 0.033546 4C 2pz -0.344930 0.308569 0.392535 -0.324843 0.093308 -0.028154 4C 2px 0.868892 -0.967920 -1.036579 0.354236 -0.610400 0.111985 4C 2py 0.163493 -0.203451 -0.190654 -0.068163 -0.170322 0.093372 4C 3pz 0.379939 0.148613 0.072121 0.001417 0.338439 0.358515 4C 3px 0.470965 -0.453218 -0.454632 0.130378 -0.205199 0.126625 4C 3py 0.413393 -0.092238 -0.121201 0.070394 0.124679 0.215028 4C 1dz2 -0.038555 0.047997 0.029485 -0.020462 0.044005 -0.076872 4C 1dxz 0.091746 -0.094085 -0.054466 0.095929 -0.022379 -0.074970 4C 1dyz 0.013421 -0.004848 0.014639 0.005616 -0.007673 -0.039132 4C 1dx2y2 -0.004090 0.004026 0.021205 -0.035910 -0.049185 0.107229 4C 1dxy 0.001425 -0.060720 -0.069390 0.017606 -0.026750 0.043416 4C 2dz2 0.051017 -0.056041 -0.123110 0.112818 0.028251 -0.331433 4C 2dxz -0.032792 0.039364 0.185323 0.063619 0.057315 -0.283405 4C 2dyz 0.119185 -0.031023 0.015864 0.088367 0.009576 -0.242240 4C 2dx2y2 0.064133 0.017788 0.054451 -0.066909 -0.080346 0.383449 4C 2dxy -0.162857 0.064255 0.045669 -0.082175 0.108399 0.100344 4C 1f0 0.047000 -0.046543 -0.148030 -0.033274 -0.043135 0.020947 4C 1f+1 -0.070135 0.048082 0.144774 0.024982 0.023044 0.025986 4C 1f-1 0.042093 -0.017180 -0.012329 -0.005560 -0.032348 -0.034312 4C 1f+2 -0.025954 0.031278 0.085213 0.018939 0.036145 -0.018091 4C 1f-2 -0.137709 0.061992 0.133090 0.025637 0.077462 -0.041419 4C 1f+3 -0.119259 0.047287 0.074961 0.002131 0.081789 0.003882 4C 1f-3 -0.048189 0.017697 0.016472 0.004452 0.009464 -0.005211 5C 1s -0.003088 0.000113 -0.000686 0.006074 -0.006110 0.012851 5C 2s -0.009360 0.000108 -0.002102 0.014880 -0.015833 0.022366 5C 3s 0.141375 -0.011558 0.025909 -0.103839 0.101657 -0.087202 5C 4s -0.273340 0.051160 -0.011405 -0.187818 0.257513 -0.466373 5C 5s -0.343235 0.051776 0.044317 -0.138864 -0.000243 0.333168 5C 1pz -0.054202 0.078632 -0.069596 0.023638 0.056139 -0.027047 5C 1px 0.212947 -0.250896 0.221972 -0.128424 -0.107729 -0.017866 5C 1py 0.023398 -0.048947 0.041471 -0.002445 -0.052156 0.042627 5C 2pz -0.306762 0.327016 -0.300702 0.046754 0.270330 0.092022 5C 2px 0.904493 -0.909028 1.011327 -0.531397 -0.545472 0.077251 5C 2py 0.166974 -0.225850 0.173227 0.113170 -0.262921 -0.062434 5C 3pz -0.408655 0.144193 -0.130691 0.082614 -0.071548 -0.256263 5C 3px 0.167449 -0.438886 0.452996 -0.131462 -0.346401 -0.190373 5C 3py 0.587625 -0.089315 0.065593 -0.081075 0.203622 0.539910 5C 1dz2 -0.051707 0.027453 -0.007786 0.042702 -0.003380 0.056870 5C 1dxz 0.046187 -0.037167 0.000748 0.000704 -0.062138 0.093285 5C 1dyz 0.026114 -0.039254 0.028720 -0.020284 -0.027030 -0.029683 5C 1dx2y2 0.059070 -0.052139 0.042275 -0.085284 0.021079 -0.146762 5C 1dxy -0.037602 0.074034 -0.084907 0.056180 0.031554 -0.068545 5C 2dz2 0.033333 -0.023597 0.115630 -0.002708 -0.012290 0.175185 5C 2dxz 0.016272 0.029614 -0.174790 0.110049 -0.043031 0.387925 5C 2dyz 0.010199 0.020465 -0.051199 -0.027882 0.063694 -0.228108 5C 2dx2y2 -0.061605 0.037706 -0.086238 -0.048024 0.111700 -0.632703 5C 2dxy 0.200336 -0.056581 0.050922 -0.077488 -0.094502 -0.331040 5C 1f0 0.014332 -0.028166 0.074353 0.000700 -0.009381 -0.050940 5C 1f+1 0.030891 0.005468 -0.047458 -0.004527 0.002112 -0.041393 5C 1f-1 -0.026772 0.029222 -0.082057 -0.009298 0.024445 -0.027406 5C 1f+2 -0.096200 0.067952 -0.150448 -0.004827 0.069590 -0.045420 5C 1f-2 0.010058 -0.023740 0.071805 0.011493 -0.025081 -0.009894 5C 1f+3 -0.113621 0.064525 -0.081195 -0.032366 0.114316 -0.017510 5C 1f-3 -0.133436 0.071952 -0.124690 -0.021534 0.084631 -0.012288 6C 1s -0.003068 -0.000130 -0.000303 -0.006178 -0.006015 -0.012161 6C 2s -0.009227 -0.000222 -0.001252 -0.015151 -0.015668 -0.020561 6C 3s 0.137425 0.016549 0.023292 0.106167 0.102100 0.074485 6C 4s -0.260751 -0.072952 -0.040188 0.189727 0.248409 0.439768 6C 5s -0.341671 -0.060427 0.035382 0.141487 -0.002755 -0.341378 6C 1pz 0.053136 0.078023 0.067031 0.029109 -0.055945 -0.025507 6C 1px -0.209841 -0.251302 -0.212418 -0.147024 0.107980 -0.015489 6C 1py -0.023458 -0.049094 -0.041185 -0.006005 0.052263 0.039807 6C 2pz 0.299004 0.328401 0.295825 0.071726 -0.266495 0.103809 6C 2px -0.891319 -0.909022 -0.973650 -0.620046 0.547395 0.089506 6C 2py -0.163722 -0.229286 -0.180458 0.099384 0.259596 -0.083678 6C 3pz 0.404713 0.155901 0.127631 0.091656 0.071115 -0.254316 6C 3px -0.163732 -0.430581 -0.442274 -0.169851 0.348855 -0.188681 6C 3py -0.584959 -0.106901 -0.063319 -0.086296 -0.203140 0.536503 6C 1dz2 -0.050746 -0.027261 -0.004446 -0.044164 -0.003009 -0.054183 6C 1dxz 0.044757 0.037520 0.000653 -0.000118 -0.061741 -0.090616 6C 1dyz 0.025339 0.039399 0.026872 0.022769 -0.026734 0.030535 6C 1dx2y2 0.058121 0.052583 0.036220 0.089387 0.020517 0.141909 6C 1dxy -0.036498 -0.073988 -0.080286 -0.062888 0.030707 0.068259 6C 2dz2 0.034035 0.023542 0.114731 0.010840 -0.011075 -0.173001 6C 2dxz 0.013097 -0.029165 -0.166798 -0.122192 -0.041764 -0.383724 6C 2dyz 0.008975 -0.016184 -0.050423 0.023338 0.063786 0.225086 6C 2dx2y2 -0.060981 -0.038531 -0.089895 0.042335 0.109370 0.623204 6C 2dxy 0.197961 0.056708 0.044769 0.081803 -0.098154 0.330460 6C 1f0 -0.014682 -0.028398 -0.074511 -0.004908 0.009236 -0.052430 6C 1f+1 -0.029624 0.004730 0.047644 -0.001088 -0.002324 -0.040515 6C 1f-1 0.027249 0.028632 0.082594 -0.003169 -0.024695 -0.026834 6C 1f+2 0.096076 0.067935 0.152053 0.007223 -0.070212 -0.044781 6C 1f-2 -0.011101 -0.022911 -0.072168 0.006316 0.025473 -0.011737 6C 1f+3 0.113058 0.063357 0.083148 -0.025177 -0.115785 -0.014914 6C 1f-3 0.133339 0.072776 0.128031 -0.011719 -0.086226 -0.011960 7C 1s 0.004079 0.001038 -0.000746 -0.005975 0.004865 0.012802 7C 2s 0.011285 0.001852 -0.002103 -0.013619 0.013214 0.025930 7C 3s -0.136296 -0.025899 0.031637 0.080304 -0.098183 -0.115914 7C 4s 0.155968 0.043105 -0.049580 0.233191 -0.152231 -0.610961 7C 5s 0.298488 0.052763 -0.004075 0.126184 -0.009467 -0.025880 7C 1pz 0.079618 0.087750 -0.072342 -0.053538 -0.013198 0.045092 7C 1px -0.181042 -0.260299 0.217652 0.106220 0.122243 0.024224 7C 1py -0.022432 -0.051136 0.042195 0.010454 0.041525 0.035813 7C 2pz 0.345220 0.301065 -0.359927 -0.350635 -0.093059 -0.005679 7C 2px -0.865974 -0.973288 1.009684 0.417516 0.607226 0.123324 7C 2py -0.163629 -0.211641 0.202660 -0.056969 0.170786 0.111330 7C 3pz -0.373782 0.140719 -0.076668 -0.003115 -0.343596 0.369870 7C 3px -0.471062 -0.458014 0.446900 0.156421 0.205039 0.134473 7C 3py -0.410807 -0.097498 0.113026 0.078696 -0.126759 0.225021 7C 1dz2 -0.038401 -0.049020 0.028526 0.021846 0.043318 0.079379 7C 1dxz 0.091787 0.093595 -0.046413 -0.099510 -0.022599 0.076813 7C 1dyz 0.013256 0.005177 0.014696 -0.004439 -0.008213 0.039128 7C 1dx2y2 -0.004973 -0.002948 0.017511 0.038070 -0.048414 -0.111598 7C 1dxy 0.001813 0.061263 -0.068347 -0.022328 -0.025686 -0.047005 7C 2dz2 0.053330 0.057710 -0.115172 -0.120501 0.025701 0.336620 7C 2dxz -0.038043 -0.042165 0.191338 -0.050684 0.058140 0.288636 7C 2dyz 0.118569 0.033130 0.021630 -0.086383 0.006738 0.244988 7C 2dx2y2 0.065295 -0.012059 0.043470 0.071662 -0.080184 -0.390203 7C 2dxy -0.160257 -0.061862 0.035971 0.082114 0.110857 -0.103649 7C 1f0 -0.047616 -0.046547 0.150048 -0.023692 0.043560 0.020084 7C 1f+1 0.070994 0.049726 -0.147197 0.015403 -0.023618 0.027763 7C 1f-1 -0.041470 -0.017382 0.012331 -0.005637 0.032927 -0.032978 7C 1f+2 0.025104 0.030157 -0.085288 0.013543 -0.036049 -0.018340 7C 1f-2 0.137346 0.062346 -0.134560 0.018404 -0.078717 -0.039738 7C 1f+3 0.117944 0.047560 -0.074805 -0.001296 -0.082643 0.004935 7C 1f-3 0.048331 0.018809 -0.017659 0.004062 -0.010273 -0.004816 8C 1s -0.000848 -0.000253 -0.000167 -0.000654 -0.000696 -0.003688 8C 2s -0.001020 -0.000424 -0.000246 -0.000557 -0.000743 -0.004821 8C 3s -0.001828 0.005475 -0.007871 -0.025081 0.003479 0.098531 8C 4s 0.060315 -0.014286 0.039729 0.191299 0.043432 0.115038 8C 5s -0.338269 0.039421 0.044102 -0.098271 -0.234938 0.788864 8C 1pz 0.003836 0.003921 0.006247 0.001673 -0.006005 -0.012971 8C 1px -0.014925 -0.014042 -0.017603 -0.008989 0.010594 -0.005199 8C 1py -0.000269 -0.002497 -0.004529 -0.003531 0.006431 0.023142 8C 2pz -0.097534 -0.045929 -0.087006 -0.091196 0.015220 -0.021242 8C 2px 0.168644 0.180381 0.232695 0.104989 -0.155183 -0.055601 8C 2py 0.089984 0.022179 0.061324 0.150907 0.025038 0.175557 8C 3pz 0.059614 -0.026020 -0.025471 -0.016144 0.034984 -0.212052 8C 3px 0.044204 0.050014 0.061264 0.016421 0.001989 -0.128459 8C 3py -0.079205 0.014091 0.004498 -0.020329 -0.067213 0.149076 8C 1dz2 -0.008034 -0.002782 -0.007727 0.002714 0.006912 0.001076 8C 1dxz 0.013711 0.003404 0.009883 -0.000890 -0.006606 -0.001020 8C 1dyz 0.001248 0.002098 0.005482 -0.008440 -0.008285 -0.009113 8C 1dx2y2 0.001174 0.002591 0.009063 -0.009427 -0.012915 -0.003125 8C 1dxy -0.008689 -0.001966 -0.016712 0.002443 0.004673 -0.000049 8C 2dz2 -0.003307 -0.000774 -0.035847 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0.203287 35O 3pz -0.003365 -0.066111 0.159967 -0.109630 0.054890 0.023219 35O 3px -0.569000 -0.372900 0.599175 0.136560 0.310368 0.160970 35O 3py -0.295343 -0.208176 0.250931 -0.000495 0.225361 0.149579 35O 1dz2 -0.076413 -0.141783 0.133736 0.026774 0.106003 -0.026629 35O 1dxz 0.042111 0.165454 -0.184335 0.014241 -0.080477 -0.303917 35O 1dyz 0.072210 0.124542 -0.123735 -0.074252 -0.067668 -0.117813 35O 1dx2y2 0.044728 0.144927 -0.187615 -0.028234 -0.062697 0.030233 35O 1dxy 0.244364 0.299344 -0.208062 -0.094159 -0.243570 -0.153674 35O 2dz2 0.100705 0.177202 -0.150061 -0.036052 -0.136194 -0.005217 35O 2dxz -0.117151 -0.223924 0.324162 -0.028185 0.139090 0.399572 35O 2dyz -0.117139 -0.157464 0.190397 0.068138 0.101667 0.162121 35O 2dx2y2 -0.020138 -0.170988 0.193142 0.035518 0.058284 -0.008366 35O 2dxy -0.336226 -0.377543 0.285204 0.109405 0.327318 0.226903 35O 1f0 0.046325 0.047819 -0.114164 0.024141 -0.047593 -0.103592 35O 1f+1 0.005246 0.055605 -0.012493 -0.027446 -0.022542 -0.011336 35O 1f-1 0.039279 0.046797 -0.020795 -0.020226 -0.030094 -0.017762 35O 1f+2 -0.027015 -0.036059 0.080764 -0.013266 0.029167 0.087951 35O 1f-2 -0.058911 -0.053841 0.130266 -0.021545 0.063828 0.087851 35O 1f+3 -0.068811 0.007098 0.006484 -0.010705 0.047511 0.037672 35O 1f-3 0.084982 0.113796 -0.081216 -0.028908 -0.097435 -0.061228 714 715 716 717 718 719 7.17126 7.17762 7.19353 7.19544 7.20714 7.21652 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000225 -0.005965 0.000228 -0.000290 -0.000178 0.000215 0Cu 2s -0.000459 -0.010936 0.000685 -0.000909 -0.000244 0.000447 0Cu 3s -0.003868 -0.100710 0.004286 -0.005508 -0.002866 0.003721 0Cu 4s 0.007916 0.194837 -0.010666 0.013632 0.005266 -0.007494 0Cu 5s -0.015988 -0.207310 0.032184 -0.040362 -0.000988 -0.002985 0Cu 6s 0.024918 0.208165 -0.049382 0.090756 0.036249 0.003520 0Cu 1pz 0.005263 -0.000542 -0.002057 -0.002074 0.001888 -0.000933 0Cu 1px 0.002345 0.000807 -0.000506 -0.001215 0.001060 -0.000462 0Cu 1py -0.000693 -0.000114 0.001990 -0.003966 -0.000684 0.000780 0Cu 2pz -0.017527 0.002941 0.010566 0.008984 -0.007529 0.003939 0Cu 2px -0.008579 -0.005505 0.002733 0.005370 -0.004341 0.001962 0Cu 2py 0.003112 0.000393 -0.008581 0.016275 0.003132 -0.002995 0Cu 3pz -0.011714 -0.011364 -0.041949 -0.020959 0.011625 -0.007896 0Cu 3px 0.004087 0.029257 -0.011858 -0.014246 0.008013 -0.003778 0Cu 3py -0.008464 -0.001076 0.019962 -0.029791 -0.009139 0.002017 0Cu 1dz2 0.000196 0.002019 -0.007349 -0.001126 -0.008667 -0.008863 0Cu 1dxz 0.003943 0.005032 0.002978 0.000899 0.000602 0.002732 0Cu 1dyz 0.007062 -0.000513 -0.017040 -0.005783 -0.025351 -0.021099 0Cu 1dx2y2 0.001203 -0.005589 -0.001527 -0.000264 -0.001713 -0.001296 0Cu 1dxy 0.001974 -0.001160 -0.006040 -0.004172 -0.008821 -0.008925 0Cu 2dz2 0.000158 -0.004987 0.034952 0.008236 0.035889 0.006402 0Cu 2dxz -0.016827 -0.013219 -0.014323 -0.005137 -0.002224 -0.005144 0Cu 2dyz -0.029136 0.001327 0.077501 0.027195 0.102553 0.012067 0Cu 2dx2y2 -0.006619 0.014186 0.006494 0.002591 0.009127 -0.002104 0Cu 2dxy -0.009591 0.002616 0.031031 0.013446 0.036170 0.006588 0Cu 3dz2 -0.004233 -0.003071 -0.140823 -0.034163 -0.168173 0.054231 0Cu 3dxz 0.069360 0.008506 0.036948 -0.011232 0.038639 0.001685 0Cu 3dyz 0.119556 -0.007285 -0.358282 -0.113900 -0.397623 0.144856 0Cu 3dx2y2 0.037074 -0.004102 -0.054057 -0.000763 -0.032639 0.022467 0Cu 3dxy 0.035964 0.003722 -0.124493 -0.086074 -0.155708 0.054222 0Cu 4pz 0.132668 0.054796 0.194870 0.075757 -0.056927 0.013961 0Cu 4px 0.013751 -0.172108 0.059553 0.048564 -0.039892 0.009007 0Cu 4py 0.044913 0.012087 -0.078745 0.105178 0.044325 0.028866 0Cu 4dz2 -0.097616 0.108754 0.442180 0.184702 0.153177 0.357235 0Cu 4dxz 0.099754 0.138684 -0.210597 -0.311688 0.199673 -0.068359 0Cu 4dyz -0.032306 0.035084 0.701546 0.380218 1.031044 0.962833 0Cu 4dx2y2 0.051383 -0.202122 -0.096555 0.164881 0.291811 0.129271 0Cu 4dxy -0.059170 -0.002371 0.485713 -0.278962 0.336673 0.389659 0Cu 1f0 -0.005782 -0.003557 -0.011418 -0.006784 -0.004921 -0.002865 0Cu 1f+1 0.024267 0.003896 0.009281 -0.001295 0.009806 0.007170 0Cu 1f-1 0.045054 0.001766 0.006315 -0.006638 -0.005687 -0.007187 0Cu 1f+2 -0.055982 0.007647 -0.023341 0.000633 -0.007772 -0.003129 0Cu 1f-2 -0.012995 0.005668 0.013917 -0.000175 0.017689 0.024233 0Cu 1f+3 0.030773 0.005483 0.005774 0.004685 -0.000032 -0.005420 0Cu 1f-3 0.001849 0.004594 -0.007386 -0.010703 -0.010673 -0.009629 1Cu 1s 0.000180 -0.005990 -0.000173 0.000263 0.000165 0.000165 1Cu 2s 0.000362 -0.010980 -0.000578 0.000857 0.000211 0.000359 1Cu 3s 0.003090 -0.101124 -0.003338 0.005047 0.002625 0.002883 1Cu 4s -0.006270 0.195598 0.008809 -0.012712 -0.004795 -0.005920 1Cu 5s 0.011461 -0.211328 -0.029935 0.038444 0.006797 -0.008244 1Cu 6s -0.022490 0.207497 0.048160 -0.088061 -0.039842 0.008297 1Cu 1pz 0.005167 0.000484 -0.002075 -0.001984 0.001852 0.000916 1Cu 1px 0.002359 -0.000789 -0.000453 -0.001157 0.001085 0.000506 1Cu 1py -0.000756 0.000275 0.001993 -0.003998 -0.000714 -0.000741 1Cu 2pz -0.017123 -0.002707 0.010673 0.008654 -0.007400 -0.003840 1Cu 2px -0.008627 0.005380 0.002462 0.005138 -0.004463 -0.002170 1Cu 2py 0.003354 -0.000949 -0.008600 0.016425 0.003256 0.002822 1Cu 3pz -0.012453 0.010959 -0.042534 -0.020983 0.011673 0.007395 1Cu 3px 0.004093 -0.028474 -0.010891 -0.013952 0.008445 0.004413 1Cu 3py -0.008696 0.000943 0.020080 -0.030253 -0.009357 -0.001563 1Cu 1dz2 -0.000141 0.001996 0.007327 0.000983 0.008700 -0.008834 1Cu 1dxz -0.003982 0.005034 -0.003062 -0.000686 -0.000693 0.002707 1Cu 1dyz -0.007057 -0.000442 0.017106 0.005676 0.025183 -0.021133 1Cu 1dx2y2 -0.001183 -0.005581 0.001825 0.000351 0.001867 -0.001303 1Cu 1dxy -0.001972 -0.001269 0.006154 0.004258 0.008643 -0.008917 1Cu 2dz2 -0.000257 -0.004987 -0.034878 -0.007883 -0.036115 0.006348 1Cu 2dxz 0.017023 -0.013185 0.014524 0.004491 0.002491 -0.005118 1Cu 2dyz 0.029168 0.000885 -0.077419 -0.026986 -0.102175 0.012627 1Cu 2dx2y2 0.006522 0.014055 -0.007385 -0.002855 -0.009673 -0.002112 1Cu 2dxy 0.009678 0.003013 -0.031239 -0.013777 -0.035721 0.006685 1Cu 3dz2 0.003943 -0.003085 0.140781 0.033559 0.168757 0.053792 1Cu 3dxz -0.070079 0.008376 -0.037096 0.012481 -0.039195 0.001892 1Cu 3dyz -0.119646 -0.005244 0.357154 0.113558 0.396788 0.140876 1Cu 3dx2y2 -0.036472 -0.002780 0.055838 0.001586 0.034475 0.022851 1Cu 3dxy -0.036265 0.002029 0.124436 0.086737 0.155117 0.052957 1Cu 4pz 0.134986 -0.053774 0.199041 0.083920 -0.060707 -0.011278 1Cu 4px 0.014153 0.168468 0.055803 0.050012 -0.040244 -0.011732 1Cu 4py 0.044033 -0.009019 -0.079002 0.108407 0.043968 -0.030403 1Cu 4dz2 0.096753 0.103669 -0.444381 -0.184360 -0.151427 0.356626 1Cu 4dxz -0.097529 0.142628 0.208084 0.311670 -0.196243 -0.068600 1Cu 4dyz 0.029251 0.029949 -0.705028 -0.373396 -1.023915 0.962214 1Cu 4dx2y2 -0.049901 -0.201520 0.098169 -0.163665 -0.296613 0.134820 1Cu 4dxy 0.059654 -0.012183 -0.486220 0.278214 -0.334332 0.387093 1Cu 1f0 -0.005739 0.004303 -0.011475 -0.006878 -0.004803 0.002958 1Cu 1f+1 0.024148 -0.003812 0.009429 -0.001098 0.009657 -0.007256 1Cu 1f-1 0.044814 -0.000840 0.006547 -0.005760 -0.005966 0.007427 1Cu 1f+2 -0.055645 -0.007186 -0.023466 -0.000305 -0.007393 0.002808 1Cu 1f-2 -0.013065 -0.004239 0.013934 -0.000380 0.017387 -0.024474 1Cu 1f+3 0.030879 -0.006359 0.005831 0.005014 -0.000336 0.005428 1Cu 1f-3 0.001490 -0.003928 -0.007529 -0.010724 -0.010795 0.009666 2C 1s 0.003274 0.002723 0.001763 0.002947 -0.000963 -0.000926 2C 2s 0.004510 0.002588 0.001993 0.002496 -0.000780 -0.001598 2C 3s -0.106664 0.087805 -0.013775 0.118313 -0.046739 0.080895 2C 4s -0.030220 -0.653319 -0.166452 -0.763134 0.268840 -0.092374 2C 5s -0.779595 -0.242903 -0.204848 0.746541 -0.275325 0.629545 2C 1pz -0.021657 -0.000789 -0.006616 -0.001754 0.003539 0.007849 2C 1px -0.004112 0.000604 -0.012041 -0.003820 -0.005405 0.003206 2C 1py -0.014875 -0.001096 -0.003005 -0.005133 -0.003370 0.002426 2C 2pz -0.105706 -0.396283 -0.193463 -0.441943 0.135624 0.006025 2C 2px -0.060419 -0.086076 0.073826 -0.048299 0.115668 0.001875 2C 2py 0.004931 -0.247915 -0.076908 -0.282246 0.147315 -0.032345 2C 3pz -0.174129 -0.052676 -0.033501 0.198346 -0.133259 0.183876 2C 3px -0.009182 0.014026 0.112377 0.084658 0.076400 0.047590 2C 3py -0.220219 -0.108713 -0.063618 0.099919 -0.012226 0.080232 2C 1dz2 0.006254 -0.022940 -0.015417 -0.030279 0.005335 -0.012199 2C 1dxz -0.004653 -0.011384 0.003726 -0.015581 0.025344 -0.008490 2C 1dyz -0.003898 -0.028177 -0.010369 -0.033456 0.011568 -0.004099 2C 1dx2y2 -0.000055 0.013878 0.003069 0.020029 -0.007608 0.006765 2C 1dxy -0.008589 -0.002546 0.006741 0.000508 0.015537 0.002958 2C 2dz2 -0.013773 -0.072644 -0.060773 -0.100084 -0.028337 0.015663 2C 2dxz -0.036635 -0.025191 0.075675 0.004052 0.083656 0.022785 2C 2dyz -0.045005 -0.144886 -0.071353 -0.146044 0.063508 -0.008869 2C 2dx2y2 0.051068 0.045850 0.050150 0.030751 -0.014505 -0.031293 2C 2dxy -0.009179 -0.021052 0.044179 -0.006090 0.073618 -0.009760 2C 1f0 -0.008197 -0.016707 -0.027882 -0.025477 -0.032928 0.003008 2C 1f+1 -0.061790 -0.026489 0.004847 -0.011163 0.036010 0.021170 2C 1f-1 0.009187 -0.022352 -0.008833 -0.028046 0.000432 -0.005055 2C 1f+2 0.030730 0.028405 0.034329 0.022362 0.007677 -0.014962 2C 1f-2 0.001590 -0.010754 0.032750 -0.008466 0.040956 -0.009727 2C 1f+3 -0.007044 0.006468 0.013883 0.014088 0.016335 0.006041 2C 1f-3 -0.032725 -0.026131 -0.018924 -0.020438 0.003975 0.010076 3C 1s 0.001798 0.002627 0.003589 -0.000918 -0.001542 0.000709 3C 2s 0.002646 0.002451 0.003454 -0.000612 -0.001397 0.001348 3C 3s -0.091853 0.089608 0.069316 -0.053435 -0.062936 -0.083336 3C 4s 0.100755 -0.656674 -0.665469 0.287180 0.400380 0.121374 3C 5s -0.627093 -0.252048 0.398698 -0.236554 -0.410403 -0.606926 3C 1pz -0.010926 -0.000902 -0.012197 -0.005739 -0.000148 -0.004266 3C 1px -0.006940 0.001561 0.006842 0.000923 0.008778 0.007019 3C 1py 0.013725 -0.000068 0.011002 -0.000565 -0.000300 0.009430 3C 2pz 0.060294 -0.218595 -0.175677 0.151516 0.167752 0.057979 3C 2px 0.051675 -0.149583 -0.256785 0.043041 -0.019359 -0.049486 3C 2py 0.004142 0.396917 0.385554 -0.190170 -0.226317 -0.024125 3C 3pz -0.148705 -0.098357 0.039351 -0.002826 -0.018441 -0.062489 3C 3px -0.079201 -0.057198 -0.080338 -0.057199 -0.147648 -0.050339 3C 3py 0.147727 0.047814 -0.153414 0.102304 0.084269 0.185228 3C 1dz2 -0.007481 0.002270 0.003021 -0.002639 0.006227 -0.006234 3C 1dxz 0.005328 -0.010791 -0.020002 0.004215 0.000217 0.012863 3C 1dyz 0.003270 0.024345 0.022833 -0.012328 -0.020256 0.002129 3C 1dx2y2 -0.006709 0.025217 0.022523 -0.020967 -0.027173 -0.008616 3C 1dxy -0.009761 0.015324 0.025889 -0.007221 0.001046 -0.017727 3C 2dz2 -0.026009 0.015021 0.046703 0.011236 0.010152 -0.027990 3C 2dxz -0.000071 -0.054120 -0.082557 0.018367 -0.017225 -0.001337 3C 2dyz 0.008878 0.124289 0.087117 -0.088559 -0.098063 -0.026514 3C 2dx2y2 0.019429 0.065590 0.015320 -0.024706 -0.088251 0.031483 3C 2dxy -0.009144 0.081915 0.161579 -0.006949 0.048479 0.026805 3C 1f0 -0.020535 0.000665 -0.001017 -0.001800 -0.001095 -0.007650 3C 1f+1 -0.018394 -0.021809 -0.024601 0.007865 0.011739 -0.004505 3C 1f-1 0.010290 0.000161 -0.013616 -0.011050 -0.008559 0.009829 3C 1f+2 -0.000013 0.020195 -0.004157 -0.017060 -0.044285 -0.004185 3C 1f-2 0.014155 0.024118 0.038768 -0.003893 0.010063 0.008392 3C 1f+3 -0.006777 -0.028765 -0.059313 -0.004027 -0.020484 0.003662 3C 1f-3 0.039591 0.026436 0.003294 -0.010820 -0.043974 0.026483 4C 1s 0.008730 0.028481 0.010997 0.033220 -0.013162 0.012596 4C 2s 0.012317 0.074585 0.025718 0.088054 -0.035647 0.039467 4C 3s -0.032531 -0.491941 -0.096875 -0.422447 0.180446 -0.149042 4C 4s -0.230240 -1.320039 -0.826903 -2.670412 1.071586 -1.594513 4C 5s 0.416978 -0.576239 -0.142882 -1.166964 0.467957 -1.554974 4C 1pz -0.043838 -0.127116 0.005265 -0.125307 0.107233 -0.067152 4C 1px 0.039548 -0.029096 -0.140665 -0.067631 -0.161063 -0.013970 4C 1py -0.009219 -0.090018 -0.061178 -0.101179 0.010425 -0.048219 4C 2pz 0.176060 -0.931852 -0.069321 -1.386175 1.040918 -0.777673 4C 2px 0.247181 -0.218748 -1.044773 -0.598806 -1.084789 -0.193977 4C 2py 0.233243 -0.630052 -0.337072 -1.077577 0.119812 -0.533592 4C 3pz -0.529580 -0.374604 -0.041462 0.390117 0.099542 0.108124 4C 3px -0.015194 -0.074701 -0.591626 -0.096471 -0.631658 0.015258 4C 3py -0.293727 -0.221404 -0.125523 0.134998 -0.260893 0.076578 4C 1dz2 0.053794 0.077455 0.093945 0.087328 0.060441 0.002123 4C 1dxz 0.107705 0.118822 -0.046222 0.109392 -0.186534 0.030410 4C 1dyz 0.063105 -0.006328 0.012417 -0.046545 0.023914 -0.049448 4C 1dx2y2 -0.101381 -0.185080 -0.096777 -0.214580 0.075580 -0.055584 4C 1dxy 0.000058 -0.094087 -0.116818 -0.138855 -0.059656 -0.044590 4C 2dz2 0.355818 0.203914 0.183996 0.163817 0.044447 -0.195946 4C 2dxz 0.347500 0.185374 0.121712 0.203187 -0.172633 -0.130596 4C 2dyz 0.337770 0.110255 0.126486 0.043557 0.012687 -0.265192 4C 2dx2y2 -0.477225 -0.250786 -0.234780 -0.251537 0.076755 0.156864 4C 2dxy -0.093889 -0.090881 -0.112200 -0.121632 -0.072167 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0.029529 -0.077189 6C 1f0 -0.032670 -0.032904 0.045593 -0.034427 -0.038761 0.032358 6C 1f+1 0.006061 0.013086 -0.000998 -0.002501 -0.008485 0.024698 6C 1f-1 -0.005167 0.000321 0.029644 0.025625 0.027253 0.030313 6C 1f+2 -0.084872 -0.024449 0.044450 -0.016556 0.032824 0.102628 6C 1f-2 -0.005968 -0.049149 0.005350 -0.034806 -0.080337 0.002644 6C 1f+3 -0.007080 0.060915 -0.027441 0.042182 0.074947 0.032844 6C 1f-3 0.006166 -0.021886 0.051083 0.015612 0.057787 0.050354 7C 1s -0.008561 0.028275 -0.011342 -0.033034 0.013254 0.012594 7C 2s -0.011896 0.074195 -0.026667 -0.087565 0.035882 0.039503 7C 3s 0.029355 -0.490098 0.104468 0.420458 -0.179708 -0.149325 7C 4s 0.225380 -1.312593 0.837836 2.654304 -1.089092 -1.596508 7C 5s -0.417318 -0.576406 0.163570 1.159927 -0.465755 -1.558065 7C 1pz -0.042586 0.127242 0.003691 -0.125889 0.108368 0.067537 7C 1px 0.037966 0.026534 -0.140936 -0.063314 -0.162824 0.013419 7C 1py -0.008901 0.088822 -0.062437 -0.099738 0.010029 0.048052 7C 2pz 0.182808 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0.113234 0.075698 -0.021392 7C 1f0 -0.027520 0.020363 0.014897 -0.014181 0.075041 -0.001190 7C 1f+1 0.012691 0.036082 -0.035493 -0.010470 -0.058630 -0.010217 7C 1f-1 0.056399 0.063931 0.014095 -0.085612 0.076951 0.065300 7C 1f+2 0.002149 -0.043608 -0.009626 0.047776 -0.031145 -0.012831 7C 1f-2 0.040949 0.024948 -0.064355 -0.035534 -0.073651 0.026829 7C 1f+3 0.050485 0.011217 -0.006449 -0.014292 -0.047883 0.012159 7C 1f-3 -0.036582 0.016487 -0.000593 0.008661 0.012234 -0.019420 8C 1s -0.001776 0.002689 -0.003613 0.000933 0.001569 0.000674 8C 2s -0.002622 0.002551 -0.003488 0.000626 0.001421 0.001312 8C 3s 0.092680 0.085277 -0.069619 0.053394 0.062556 -0.083885 8C 4s -0.106767 -0.649515 0.670479 -0.289110 -0.401435 0.127801 8C 5s 0.625192 -0.284651 -0.393506 0.234098 0.408192 -0.610686 8C 1pz -0.010866 0.001215 -0.012279 -0.005561 -0.000177 0.004169 8C 1px -0.007147 -0.001311 0.006820 0.000333 0.008865 -0.007068 8C 1py 0.013689 -0.000492 0.011007 -0.000724 -0.000445 -0.009343 8C 2pz 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0.008610 -0.048479 0.026547 8C 1f0 -0.020562 0.000272 -0.001218 -0.001829 -0.000773 0.007466 8C 1f+1 -0.018232 0.022182 -0.024573 0.008073 0.011935 0.004462 8C 1f-1 0.010417 -0.000445 -0.013693 -0.011253 -0.008515 -0.009942 8C 1f+2 -0.000378 -0.019831 -0.003946 -0.017556 -0.044355 0.004591 8C 1f-2 0.013825 -0.024841 0.039114 -0.003891 0.009525 -0.007913 8C 1f+3 -0.007015 0.029157 -0.059531 -0.004640 -0.020251 -0.003614 8C 1f-3 0.039291 -0.027730 0.003372 -0.011670 -0.044281 -0.026296 9C 1s -0.003240 0.002661 -0.001817 -0.002935 0.000922 -0.000937 9C 2s -0.004483 0.002512 -0.002018 -0.002481 0.000768 -0.001612 9C 3s 0.107043 0.089024 0.012177 -0.117073 0.046666 0.081047 9C 4s 0.025764 -0.650169 0.176194 0.756892 -0.267600 -0.091160 9C 5s 0.778520 -0.233175 0.189577 -0.750982 0.256700 0.634001 9C 1pz -0.021646 0.000512 -0.006683 -0.001609 0.003270 -0.007794 9C 1px -0.004003 -0.000830 -0.012220 -0.004529 -0.005061 -0.003550 9C 1py -0.014760 0.000764 -0.003192 -0.005318 -0.003467 -0.002518 9C 2pz -0.101213 0.391578 -0.199246 -0.441348 0.135180 -0.007121 9C 2px -0.062306 0.089648 0.072184 -0.046671 0.113182 0.000829 9C 2py 0.004468 0.248395 -0.079672 -0.280392 0.147797 0.031920 9C 3pz -0.177852 0.053404 -0.031873 0.197640 -0.129086 -0.184013 9C 3px 0.000174 -0.019314 0.117888 0.089840 0.076353 -0.049944 9C 3py -0.215899 0.103016 -0.060915 0.103424 -0.010284 -0.082397 9C 1dz2 -0.005882 -0.022872 0.015729 0.029389 -0.004955 -0.012041 9C 1dxz 0.004075 -0.011539 -0.003402 0.016770 -0.026118 -0.008534 9C 1dyz 0.003478 -0.027989 0.010820 0.033405 -0.011437 -0.004282 9C 1dx2y2 -0.000050 0.013703 -0.003258 -0.019911 0.007640 0.006651 9C 1dxy 0.008217 -0.002516 -0.006485 0.000397 -0.015822 0.003108 9C 2dz2 0.014848 -0.073391 0.062804 0.102260 0.027193 0.015314 9C 2dxz 0.035418 -0.023642 -0.077263 -0.007765 -0.083191 0.024288 9C 2dyz 0.042652 -0.143944 0.073366 0.146299 -0.062236 -0.010194 9C 2dx2y2 -0.052118 0.043804 -0.051207 -0.029501 0.014966 -0.034117 9C 2dxy 0.008648 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0.132109 0.119333 0.316355 30O 1dxy 0.044692 -0.225003 -0.343123 0.067260 0.050289 0.202450 30O 2dz2 0.096536 -0.082950 -0.203992 0.039236 0.008973 0.181735 30O 2dxz 0.164457 -0.297140 -0.514741 0.148893 0.029972 0.335537 30O 2dyz -0.033102 -0.308770 -0.599041 0.034082 -0.089464 -0.035158 30O 2dx2y2 -0.408909 0.048707 0.035540 -0.158966 -0.102057 -0.459643 30O 2dxy -0.050935 0.325167 0.556909 -0.096977 -0.047540 -0.280770 30O 1f0 -0.039286 0.099385 0.156455 -0.047111 -0.030650 -0.103790 30O 1f+1 0.028056 0.007847 0.008392 -0.003752 0.000633 0.036098 30O 1f-1 0.013782 0.026135 0.023601 -0.014446 -0.020911 0.018948 30O 1f+2 0.100424 -0.001149 -0.040657 0.009625 -0.050972 0.104493 30O 1f-2 0.014669 -0.146740 -0.238091 0.045458 0.014205 0.053361 30O 1f+3 0.110818 0.044848 0.075606 0.016048 -0.008035 0.098222 30O 1f-3 0.068081 -0.062892 -0.144338 0.020591 -0.026447 0.127123 31O 1s 0.001835 0.006957 -0.009980 0.002290 0.001212 -0.005935 31O 2s 0.005269 0.021843 -0.032519 0.007046 0.003294 -0.018041 31O 3s -0.050679 -0.256560 0.407262 -0.078884 -0.028616 0.212647 31O 4s -0.068834 0.379050 -0.554247 0.081250 0.067010 -0.322689 31O 5s 0.436907 1.104724 -2.694916 0.509967 -0.136418 -0.605663 31O 1pz -0.002650 -0.072139 0.110676 -0.021135 -0.021822 0.035328 31O 1px 0.078386 0.091764 -0.148967 0.052819 0.024069 -0.113819 31O 1py -0.021446 0.082035 -0.122465 0.029484 0.021003 -0.019440 31O 2pz 0.001197 0.273951 -0.483267 0.070527 0.047673 -0.115314 31O 2px -0.250519 -0.333334 0.623508 -0.173933 -0.037993 0.438683 31O 2py 0.116003 -0.316101 0.558950 -0.101974 -0.038854 0.047675 31O 3pz 0.088793 0.180982 -0.647131 0.158863 -0.130290 -0.410915 31O 3px -0.335673 -0.386608 1.207434 -0.209007 0.139653 0.636381 31O 3py -0.126487 -0.190430 0.646592 -0.018517 0.090699 0.444496 31O 1dz2 0.073626 0.056621 -0.146153 0.036428 0.014116 -0.122517 31O 1dxz 0.118851 0.203472 -0.326399 0.112219 0.036886 -0.234264 31O 1dyz -0.013670 0.223565 -0.419399 0.013516 -0.084812 0.034518 31O 1dx2y2 -0.317246 -0.028461 -0.000336 -0.129662 -0.118163 0.317062 31O 1dxy -0.047637 -0.223840 0.345630 -0.067166 -0.050634 0.205620 31O 2dz2 -0.097688 -0.076063 0.205083 -0.039242 -0.008871 0.183700 31O 2dxz -0.166054 -0.290470 0.515019 -0.147418 -0.028505 0.337346 31O 2dyz 0.029214 -0.312587 0.601873 -0.038450 0.089067 -0.033574 31O 2dx2y2 0.409136 0.032977 -0.032768 0.152698 0.100706 -0.461228 31O 2dxy 0.055103 0.324132 -0.560146 0.097485 0.047881 -0.285575 31O 1f0 -0.040104 -0.097717 0.156954 -0.047161 -0.030411 0.104644 31O 1f+1 0.028325 -0.009541 0.008115 -0.003949 0.000817 -0.036692 31O 1f-1 0.013364 -0.026408 0.023271 -0.015662 -0.020465 -0.019103 31O 1f+2 0.099563 -0.002400 -0.039818 0.006153 -0.051267 -0.104438 31O 1f-2 0.016461 0.146613 -0.239196 0.046445 0.014087 -0.054590 31O 1f+3 0.110026 -0.048999 0.076986 0.013237 -0.008514 -0.097865 31O 1f-3 0.068995 0.060574 -0.144594 0.018285 -0.026446 -0.128827 32O 1s 0.000006 -0.003999 -0.000824 0.001539 -0.000325 0.000167 32O 2s -0.000020 -0.012535 -0.002919 0.006028 -0.001240 0.000534 32O 3s 0.002089 0.171790 0.048385 -0.110521 0.022113 -0.007529 32O 4s 0.000187 -0.483570 -0.110065 0.267523 -0.054737 0.019852 32O 5s -0.050070 0.506967 -0.073106 0.206843 -0.020506 -0.016523 32O 1pz -0.043259 0.002893 0.037794 0.005731 0.107375 -0.022641 32O 1px -0.014208 -0.005731 0.005012 0.024365 0.036588 -0.007911 32O 1py 0.002848 0.008430 0.003634 -0.011901 0.001371 0.000564 32O 2pz 0.229200 -0.009748 -0.206290 -0.017758 -0.643393 0.129580 32O 2px 0.086128 0.005637 -0.021023 -0.141675 -0.216584 0.046061 32O 2py -0.014123 -0.064740 -0.039773 0.113863 -0.008447 -0.001166 32O 3pz -0.076703 -0.075886 -0.122269 -0.012404 -0.280200 0.106107 32O 3px -0.027720 0.223840 -0.061282 -0.003830 -0.077229 0.023136 32O 3py -0.009838 0.065183 -0.039622 0.139615 -0.004948 -0.000934 32O 1dz2 -0.076135 0.045157 0.024604 -0.038290 0.127255 -0.031866 32O 1dxz 0.100036 0.051659 0.004844 -0.024771 -0.128480 0.034380 32O 1dyz -0.051672 0.013903 0.114829 0.028871 0.219185 -0.056876 32O 1dx2y2 0.040804 -0.072687 0.014662 -0.004019 -0.059515 0.016890 32O 1dxy -0.013884 -0.035766 0.017501 0.057687 0.092102 -0.021481 32O 2dz2 0.116088 -0.069517 -0.086071 0.073021 -0.271174 0.062896 32O 2dxz -0.156194 -0.065941 0.033791 0.079342 0.287289 -0.070203 32O 2dyz 0.125839 -0.021552 -0.189702 -0.041028 -0.465017 0.106781 32O 2dx2y2 -0.062143 0.069609 0.006157 0.008247 0.126000 -0.031075 32O 2dxy 0.046637 0.052820 -0.032777 -0.102016 -0.178190 0.039961 32O 1f0 0.001277 -0.024946 -0.017933 0.044413 -0.013874 0.002846 32O 1f+1 0.008513 0.012924 0.003133 -0.027667 -0.022829 0.002272 32O 1f-1 0.044416 -0.036299 -0.052950 0.045994 -0.132142 0.029993 32O 1f+2 -0.007681 0.015589 0.027629 -0.027317 0.038221 -0.008163 32O 1f-2 -0.071021 -0.019447 0.026105 0.049928 0.168619 -0.039141 32O 1f+3 0.007862 0.002449 -0.001868 -0.018420 -0.022752 0.005513 32O 1f-3 0.037310 0.005551 -0.015371 -0.014706 -0.083939 0.018472 33O 1s -0.001630 0.007406 0.000041 -0.008010 0.006676 0.004594 33O 2s -0.006278 0.023245 0.000173 -0.025435 0.021917 0.013479 33O 3s 0.094539 -0.272274 -0.000907 0.308238 -0.275372 -0.152447 33O 4s -0.271777 0.396831 -0.111446 -0.488302 0.333350 0.174669 33O 5s -0.510540 1.170842 0.276340 -1.497817 2.017883 0.424384 33O 1pz 0.066393 -0.098760 0.021210 0.099698 -0.082242 -0.024031 33O 1px 0.018340 0.114958 0.013169 -0.148535 0.129993 0.089146 33O 1py 0.050400 -0.014133 0.010940 0.004597 0.005882 0.018712 33O 2pz -0.308801 0.370629 -0.064427 -0.386921 0.379614 0.062731 33O 2px 0.021213 -0.419146 -0.051204 0.570692 -0.559764 -0.308751 33O 2py -0.205590 0.057977 -0.041693 -0.023766 -0.008989 -0.076670 33O 3pz -0.097695 0.309899 0.213823 -0.488781 0.623577 0.479617 33O 3px -0.009683 -0.482298 -0.286357 0.707729 -1.082354 -0.612480 33O 3py -0.015151 -0.012603 -0.062999 0.008867 -0.019534 0.035414 33O 1dz2 0.280508 -0.058039 -0.025642 -0.051280 -0.061677 0.183162 33O 1dxz -0.114418 0.342311 0.040728 -0.361340 0.363344 0.201326 33O 1dyz 0.214712 -0.081800 -0.029829 -0.005367 -0.131575 0.124151 33O 1dx2y2 -0.208574 -0.199819 -0.064989 0.286258 -0.257392 -0.281818 33O 1dxy -0.205475 0.027938 -0.071805 0.023742 -0.007508 -0.088030 33O 2dz2 -0.347737 0.086225 0.015680 0.047992 0.049419 -0.230455 33O 2dxz 0.187771 -0.485621 -0.059718 0.536787 -0.567076 -0.281893 33O 2dyz -0.262790 0.105977 0.018845 -0.004022 0.146753 -0.146312 33O 2dx2y2 0.214095 0.280976 0.099576 -0.413996 0.413587 0.381308 33O 2dxy 0.263093 -0.046460 0.097559 -0.017682 0.012690 0.116539 33O 1f0 -0.026008 -0.046302 -0.036342 0.071815 -0.109400 -0.073293 33O 1f+1 0.127329 -0.107940 0.027383 0.085431 -0.051782 0.021525 33O 1f-1 -0.010640 0.042062 -0.038620 -0.051727 -0.010158 0.031969 33O 1f+2 -0.021543 0.138405 0.038406 -0.158064 0.189160 0.094886 33O 1f-2 0.083200 -0.050482 0.040512 0.026149 0.000178 0.038236 33O 1f+3 0.052600 0.068402 0.036224 -0.100277 0.120324 0.100857 33O 1f-3 0.085003 -0.010332 0.032711 -0.002877 0.003450 0.037939 34O 1s 0.000266 0.007270 -0.005298 0.004695 0.007765 -0.004433 34O 2s 0.000030 0.022944 -0.016849 0.014993 0.025211 -0.012591 34O 3s 0.013124 -0.270549 0.204518 -0.181697 -0.313759 0.136768 34O 4s -0.098005 0.413825 -0.414411 0.226097 0.389268 -0.100263 34O 5s -0.219340 1.136072 -0.737236 1.130141 2.137084 -0.463313 34O 1pz 0.031557 0.005205 0.002163 0.021803 0.018984 -0.020908 34O 1px -0.014048 -0.146107 0.119509 -0.104493 -0.169696 0.081516 34O 1py -0.048074 0.033302 -0.031593 0.007511 0.016321 0.012250 34O 2pz -0.097016 -0.018335 0.003355 -0.079569 -0.066538 0.064184 34O 2px -0.021916 0.544515 -0.445184 0.416405 0.731823 -0.255407 34O 2py 0.203047 -0.125526 0.115312 -0.040591 -0.093299 -0.039727 34O 3pz -0.083918 -0.067186 0.003440 -0.055398 -0.227620 0.066089 34O 3px 0.064544 0.531321 -0.262457 0.710890 1.307659 -0.755570 34O 3py 0.016323 -0.047827 0.056736 -0.010111 -0.103888 0.107128 34O 1dz2 -0.042009 0.203248 -0.117261 0.163495 0.280524 -0.122837 34O 1dxz 0.168765 0.019870 -0.057428 0.055015 0.057019 -0.177399 34O 1dyz 0.004231 0.029737 0.065024 0.038826 0.107441 0.022115 34O 1dx2y2 -0.148070 -0.301795 0.208470 -0.251639 -0.376270 0.301004 34O 1dxy -0.280401 0.168005 -0.053364 0.035472 0.200260 0.127801 34O 2dz2 0.053045 -0.287676 0.175953 -0.233004 -0.421827 0.175023 34O 2dxz -0.195240 -0.034530 0.070323 -0.082703 -0.109872 0.203973 34O 2dyz -0.006721 -0.030720 -0.074148 -0.045793 -0.116696 -0.015977 34O 2dx2y2 0.154822 0.432552 -0.299080 0.380032 0.599820 -0.390081 34O 2dxy 0.353354 -0.225888 0.100531 -0.056393 -0.264619 -0.121525 34O 1f0 0.027632 0.009717 0.018833 0.024335 0.054807 -0.014359 34O 1f+1 0.002189 -0.123930 0.087451 -0.092251 -0.152968 0.076347 34O 1f-1 -0.020049 0.032695 -0.026405 0.008328 0.019130 -0.002829 34O 1f+2 -0.052650 -0.018535 0.016714 -0.036617 -0.058652 0.064795 34O 1f-2 -0.030772 -0.020145 0.031774 -0.009843 0.008214 0.047130 34O 1f+3 -0.038349 -0.116012 0.046926 -0.114126 -0.197015 0.075411 34O 1f-3 -0.099771 0.100071 -0.097404 0.024528 0.069515 -0.001676 35O 1s -0.000277 0.007668 -0.005103 -0.009159 -0.000162 0.004835 35O 2s -0.001699 0.024130 -0.017004 -0.029258 -0.001270 0.014285 35O 3s 0.040114 -0.284725 0.220604 0.356361 0.030534 -0.164174 35O 4s -0.255635 0.428141 -0.313340 -0.467933 -0.049677 0.201759 35O 5s 0.023410 1.219994 -1.581323 -2.207565 -0.421289 0.504975 35O 1pz 0.078545 -0.018419 0.028215 0.004134 -0.004625 0.033435 35O 1px -0.027558 -0.140562 0.095953 0.190928 -0.008597 -0.089519 35O 1py 0.039881 -0.064978 0.046340 0.080448 -0.004184 -0.017488 35O 2pz -0.298293 0.076453 -0.134256 -0.047360 0.010954 -0.131525 35O 2px 0.021070 0.528090 -0.458533 -0.760420 -0.056734 0.316103 35O 2py -0.200260 0.247019 -0.236853 -0.337999 -0.021664 0.052459 35O 3pz -0.115039 -0.036544 0.041532 0.035117 -0.040855 0.041180 35O 3px 0.183231 0.526874 -0.832310 -1.219832 -0.324144 0.739745 35O 3py 0.052595 0.188912 -0.347615 -0.384148 -0.084771 0.309879 35O 1dz2 0.037375 0.179573 -0.101754 -0.244523 0.033757 0.184678 35O 1dxz 0.315421 -0.077596 0.150367 0.003590 0.113114 0.181663 35O 1dyz 0.141411 -0.075105 0.175544 0.088727 0.112267 0.120149 35O 1dx2y2 -0.246403 -0.232793 0.092730 0.368800 -0.026454 -0.285177 35O 1dxy 0.069771 -0.277549 0.289643 0.345909 0.053287 -0.099216 35O 2dz2 -0.043107 -0.261737 0.193784 0.374214 -0.010387 -0.252322 35O 2dxz -0.419854 0.109176 -0.194446 -0.037987 -0.108870 -0.236109 35O 2dyz -0.186640 0.096378 -0.213425 -0.118657 -0.113896 -0.142326 35O 2dx2y2 0.300610 0.331864 -0.187257 -0.538235 -0.020657 0.391213 35O 2dxy -0.122403 0.394417 -0.433652 -0.527835 -0.080038 0.155260 35O 1f0 0.108450 -0.037599 0.032134 0.029829 -0.012574 0.049565 35O 1f+1 -0.037814 -0.091173 0.090543 0.134948 0.041996 -0.081502 35O 1f-1 0.008738 -0.040454 0.055964 0.050733 0.029112 0.007056 35O 1f+2 -0.102503 0.012513 -0.034876 0.001072 -0.016392 -0.066796 35O 1f-2 -0.102998 0.059339 -0.029859 -0.058985 0.045750 -0.023314 35O 1f+3 -0.120977 -0.045149 0.020945 0.084610 0.039063 -0.086049 35O 1f-3 0.009185 -0.161598 0.139163 0.218293 0.007772 -0.095287 720 721 722 723 724 725 7.22428 7.22799 7.28321 7.29553 7.30311 7.38162 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000056 0.000160 -0.000580 0.007573 0.013909 -0.000110 0Cu 2s -0.000075 0.000765 -0.001932 0.023057 0.033342 -0.000222 0Cu 3s -0.000904 0.003471 -0.011194 0.142667 0.247678 -0.001895 0Cu 4s 0.001292 -0.010355 0.029568 -0.357826 -0.537856 0.003874 0Cu 5s 0.003027 0.041689 -0.104509 1.204093 1.534002 -0.026849 0Cu 6s -0.015307 -0.000360 -0.027023 0.302116 0.018500 0.006755 0Cu 1pz -0.005427 0.005487 -0.000058 -0.000423 -0.000806 -0.000924 0Cu 1px -0.002684 0.001317 -0.000204 0.001053 0.002097 -0.000350 0Cu 1py 0.005724 0.005830 -0.000051 0.000321 0.001098 0.000141 0Cu 2pz 0.020673 -0.020807 0.000448 0.002085 0.003511 0.004114 0Cu 2px 0.010215 -0.005316 0.001006 -0.005204 -0.009653 0.001639 0Cu 2py -0.021945 -0.022134 0.000099 -0.001354 -0.005118 -0.000559 0Cu 3pz -0.010493 0.008796 -0.003798 -0.006799 -0.007582 -0.010652 0Cu 3px -0.004534 0.007557 -0.003737 0.016411 0.027466 -0.004912 0Cu 3py 0.012921 0.010102 0.001370 0.001662 0.015524 0.000635 0Cu 1dz2 -0.003471 0.004543 -0.004043 0.002375 0.001964 -0.013677 0Cu 1dxz 0.006122 -0.007422 0.000917 0.003144 0.002272 0.003698 0Cu 1dyz 0.007646 0.001154 -0.008980 0.000488 0.001023 -0.035802 0Cu 1dx2y2 0.006092 0.000182 -0.000659 -0.004106 -0.002750 -0.003219 0Cu 1dxy -0.005651 -0.008388 -0.003426 -0.001963 -0.001659 -0.013530 0Cu 2dz2 0.011614 -0.013123 -0.018027 -0.030068 -0.022459 0.068935 0Cu 2dxz -0.017123 0.020157 0.004011 -0.035220 -0.030090 -0.014346 0Cu 2dyz -0.016705 -0.002511 -0.054205 -0.015270 -0.005946 0.178326 0Cu 2dx2y2 -0.016777 0.000543 -0.012130 0.050103 0.042813 0.018869 0Cu 2dxy 0.017563 0.024360 -0.023028 0.018247 0.019428 0.068358 0Cu 3dz2 -0.020096 0.021216 0.203949 0.192289 0.140324 -0.334676 0Cu 3dxz 0.022172 -0.020007 -0.048308 0.216996 0.189765 0.055813 0Cu 3dyz 0.011575 0.000302 0.560065 0.110221 0.030602 -0.853367 0Cu 3dx2y2 0.020875 -0.012150 0.102473 -0.315559 -0.278274 -0.102029 0Cu 3dxy -0.027201 -0.037903 0.233274 -0.110839 -0.120893 -0.332538 0Cu 4pz -0.242610 0.277813 0.029149 0.023105 -0.010237 0.034049 0Cu 4px -0.133949 0.014709 0.018311 -0.044509 -0.046879 0.022006 0Cu 4py 0.252140 0.283514 -0.014962 0.016073 -0.061604 0.002057 0Cu 4dz2 0.024097 -0.048233 0.208871 0.258234 0.165740 0.307697 0Cu 4dxz -0.095048 0.145578 -0.100778 0.324194 0.230340 -0.034759 0Cu 4dyz -0.224809 -0.023482 0.573317 0.086969 0.017985 0.937496 0Cu 4dx2y2 -0.103142 -0.019212 0.101123 -0.512261 -0.394097 0.142007 0Cu 4dxy 0.052442 0.155050 0.246057 -0.192558 -0.181942 0.355610 0Cu 1f0 0.034551 0.016677 0.000147 0.003005 -0.003005 -0.008909 0Cu 1f+1 -0.011828 0.018143 -0.001559 -0.001272 0.001207 0.009701 0Cu 1f-1 0.001076 0.070003 0.004217 0.002774 -0.002491 -0.011995 0Cu 1f+2 0.053153 -0.033499 -0.001211 -0.000607 0.005361 -0.008520 0Cu 1f-2 0.037715 0.030708 -0.007544 -0.000133 -0.000018 0.026024 0Cu 1f+3 -0.042595 0.001224 0.002766 -0.002381 0.003602 -0.002309 0Cu 1f-3 0.018304 0.016288 0.002739 -0.000400 0.002717 -0.015051 1Cu 1s -0.000040 0.000169 0.000793 -0.006838 0.014293 -0.000200 1Cu 2s -0.000053 0.000799 0.002434 -0.021284 0.034504 -0.000441 1Cu 3s -0.000649 0.003653 0.014974 -0.129562 0.254901 -0.003493 1Cu 4s 0.000846 -0.010835 -0.037605 0.329303 -0.555932 0.007511 1Cu 5s 0.003890 0.043410 0.126323 -1.124508 1.595343 -0.040979 1Cu 6s -0.016444 0.000423 0.025543 -0.300886 0.035042 0.008165 1Cu 1pz 0.005436 -0.005582 -0.000060 -0.000397 0.000830 0.000927 1Cu 1px 0.002725 -0.001371 -0.000269 0.000932 -0.002130 0.000279 1Cu 1py -0.005679 -0.005877 -0.000069 0.000250 -0.001094 -0.000132 1Cu 2pz -0.020720 0.021167 0.000434 0.001964 -0.003626 -0.004138 1Cu 2px -0.010393 0.005538 0.001315 -0.004639 0.009818 -0.001304 1Cu 2py 0.021769 0.022317 0.000179 -0.001034 0.005100 0.000515 1Cu 3pz 0.010729 -0.009102 -0.003530 -0.006478 0.007916 0.010810 1Cu 3px 0.005021 -0.007950 -0.004703 0.014751 -0.027961 0.003843 1Cu 3py -0.012782 -0.010356 0.001135 0.000841 -0.015442 -0.000479 1Cu 1dz2 -0.003444 0.004540 0.004169 -0.002205 0.002070 -0.013709 1Cu 1dxz 0.006140 -0.007406 -0.000799 -0.003055 0.002463 0.003734 1Cu 1dyz 0.007629 0.001102 0.009035 -0.000314 0.000930 -0.035947 1Cu 1dx2y2 0.006032 0.000163 0.000470 0.003960 -0.003007 -0.003309 1Cu 1dxy -0.005695 -0.008395 0.003357 0.001956 -0.001817 -0.013522 1Cu 2dz2 0.011615 -0.013148 0.017672 0.028677 -0.024547 0.069371 1Cu 2dxz -0.017221 0.019960 -0.004614 0.033699 -0.031864 -0.014223 1Cu 2dyz -0.016568 -0.002534 0.054057 0.014583 -0.007944 0.178797 1Cu 2dx2y2 -0.016572 0.000621 0.013365 -0.047743 0.045245 0.019060 1Cu 2dxy 0.017813 0.024271 0.023532 -0.017424 0.019908 0.068301 1Cu 3dz2 -0.020322 0.021072 -0.203331 -0.184832 0.154937 -0.337726 1Cu 3dxz 0.022150 -0.018135 0.050860 -0.206853 0.200013 0.053977 1Cu 3dyz 0.010884 0.001297 -0.559716 -0.108620 0.047854 -0.854872 1Cu 3dx2y2 0.020495 -0.012458 -0.108581 0.300104 -0.292827 -0.101506 1Cu 3dxy -0.028737 -0.036823 -0.235903 0.104355 -0.121982 -0.332059 1Cu 4pz 0.240726 -0.278678 0.026751 0.023426 0.009180 -0.035663 1Cu 4px 0.131765 -0.013892 0.021369 -0.041333 0.047499 -0.017189 1Cu 4py -0.251355 -0.282833 -0.014035 0.018216 0.060768 -0.002421 1Cu 4dz2 0.026691 -0.050214 -0.207787 -0.249218 0.183278 0.309155 1Cu 4dxz -0.098362 0.151805 0.104711 -0.312612 0.244276 -0.033844 1Cu 4dyz -0.221737 -0.019003 -0.573737 -0.081494 0.028819 0.934768 1Cu 4dx2y2 -0.104258 -0.018812 -0.108495 0.493658 -0.420380 0.143892 1Cu 4dxy 0.049034 0.160331 -0.248697 0.185857 -0.189013 0.355560 1Cu 1f0 -0.034305 -0.017010 0.000049 0.002979 0.003000 0.008794 1Cu 1f+1 0.011783 -0.018601 -0.001478 -0.001206 -0.001227 -0.009692 1Cu 1f-1 -0.000587 -0.070532 0.004110 0.002564 0.002531 0.011907 1Cu 1f+2 -0.052942 0.033786 -0.000960 -0.000863 -0.005277 0.008592 1Cu 1f-2 -0.037324 -0.030862 -0.007304 0.000105 -0.000125 -0.025952 1Cu 1f+3 0.042473 -0.001365 0.002854 -0.002534 -0.003524 0.002500 1Cu 1f-3 -0.018271 -0.016314 0.002744 -0.000677 -0.002600 0.015098 2C 1s 0.000120 -0.000367 0.000226 0.000144 -0.002249 0.003139 2C 2s 0.000239 -0.000440 0.000245 0.000134 -0.003916 0.004057 2C 3s -0.014825 0.000852 0.004710 0.008734 0.159029 -0.067384 2C 4s 0.042121 0.013423 -0.036836 -0.042228 -0.289688 -0.150045 2C 5s -0.003699 -0.019830 0.061281 0.015371 1.261372 -0.846466 2C 1pz -0.006022 0.022214 -0.016548 -0.016814 0.026196 -0.026310 2C 1px 0.013132 -0.065337 0.049588 0.054815 0.008673 -0.005955 2C 1py 0.002141 -0.012206 0.009919 0.010708 0.012824 -0.017753 2C 2pz 0.049573 -0.153212 0.116744 0.124443 -0.082428 -0.070541 2C 2px -0.099570 0.454844 -0.408967 -0.434443 -0.025646 -0.017916 2C 2py -0.006064 0.078629 -0.090325 -0.090116 -0.084089 -0.005983 2C 3pz -0.004643 -0.006201 0.006432 -0.011143 0.278279 -0.159955 2C 3px -0.003199 0.004920 0.036209 0.046217 0.042472 -0.002152 2C 3py 0.006230 0.002500 0.012756 0.008951 0.212324 -0.179201 2C 1dz2 -0.008578 0.052155 -0.028668 -0.036915 -0.010119 -0.004964 2C 1dxz 0.019537 -0.089906 0.046600 0.062097 -0.005713 -0.003480 2C 1dyz 0.000288 0.006395 -0.005113 -0.006137 -0.001766 -0.013209 2C 1dx2y2 -0.000924 0.001863 -0.001151 -0.001062 0.005092 0.008704 2C 1dxy 0.014815 -0.078189 0.042864 0.055547 0.004515 -0.001459 2C 2dz2 0.021034 -0.093032 0.086876 0.082447 -0.003550 -0.011727 2C 2dxz -0.027371 0.123716 -0.127859 -0.119097 0.023343 -0.013711 2C 2dyz -0.009230 0.050836 -0.049013 -0.055401 -0.046882 -0.007977 2C 2dx2y2 -0.021606 0.085160 -0.067806 -0.082737 -0.052304 0.037626 2C 2dxy 0.016446 -0.022111 -0.001653 0.022691 -0.034054 0.013593 2C 1f0 -0.013930 0.072469 -0.032416 -0.049475 0.009998 -0.019067 2C 1f+1 0.011178 -0.063900 0.026999 0.043287 0.038393 -0.042638 2C 1f-1 -0.000418 0.007193 0.000082 -0.002937 -0.014784 0.001911 2C 1f+2 0.007931 -0.036440 0.017642 0.025018 -0.022099 0.029425 2C 1f-2 0.013826 -0.054909 0.017171 0.031643 -0.014010 0.003019 2C 1f+3 0.003599 -0.018519 0.001236 0.008394 0.002206 0.006015 2C 1f-3 -0.003063 0.014898 -0.009396 -0.010622 0.023681 -0.034121 3C 1s -0.000664 -0.000126 0.000505 -0.000384 -0.002431 -0.003163 3C 2s -0.000755 -0.000183 0.000572 -0.000465 -0.004098 -0.004026 3C 3s 0.000444 0.004733 0.008884 0.000067 0.159386 0.061812 3C 4s 0.032729 -0.003628 -0.068262 0.022204 -0.273198 0.176439 3C 5s -0.029052 0.066031 0.070851 0.066014 1.242564 0.822944 3C 1pz -0.019726 -0.004057 0.018000 -0.013245 0.011997 0.015395 3C 1px 0.065390 0.013906 -0.060286 0.043334 0.005443 0.009312 3C 1py 0.011439 0.001716 -0.011073 0.007643 -0.027814 -0.026152 3C 2pz 0.134390 0.027777 -0.158866 0.102294 -0.080255 0.014288 3C 2px -0.454652 -0.105282 0.481520 -0.339171 -0.013134 0.015622 3C 2py -0.087471 -0.012989 0.114061 -0.067956 0.074177 -0.085440 3C 3pz -0.001307 0.006701 0.016681 -0.000397 0.191902 0.160106 3C 3px -0.009378 0.006756 -0.038144 0.053914 0.124026 0.101068 3C 3py -0.004022 -0.020422 -0.022661 -0.003906 -0.261555 -0.139413 3C 1dz2 -0.039701 -0.007029 0.027554 -0.024066 0.001066 0.002994 3C 1dxz 0.054798 0.009920 -0.038843 0.032727 -0.006076 0.006667 3C 1dyz 0.040441 0.007918 -0.025411 0.023258 -0.001833 -0.011949 3C 1dx2y2 0.060291 0.012889 -0.038376 0.034775 0.009580 -0.008288 3C 1dxy -0.084294 -0.016896 0.056574 -0.049223 0.006008 -0.008132 3C 2dz2 -0.047166 -0.015220 0.040236 -0.039215 0.051985 0.020498 3C 2dxz 0.037568 0.017635 -0.026826 0.036229 0.017098 0.028261 3C 2dyz -0.061707 -0.008509 0.079155 -0.044496 0.052336 -0.004283 3C 2dx2y2 -0.021940 -0.002998 0.040428 -0.010107 -0.032844 -0.024737 3C 2dxy 0.158731 0.037351 -0.180376 0.114922 -0.005730 -0.018990 3C 1f0 0.012917 0.002684 -0.013509 0.010330 0.023831 0.020792 3C 1f+1 -0.008849 -0.000747 0.006000 -0.005204 0.016491 0.027520 3C 1f-1 0.018605 0.003922 -0.006606 0.008891 -0.005732 -0.000529 3C 1f+2 0.047020 0.010476 -0.019299 0.026094 0.015363 0.001242 3C 1f-2 -0.030257 -0.007275 0.013557 -0.016086 -0.018715 -0.024976 3C 1f+3 0.084431 0.016718 -0.051790 0.051356 0.016037 0.030745 3C 1f-3 0.061937 0.011095 -0.029508 0.034260 -0.038555 -0.039841 4C 1s -0.002220 0.000021 0.001217 0.000850 -0.005367 0.025157 4C 2s -0.006358 0.000013 0.003117 0.002563 -0.001703 0.053176 4C 3s 0.021950 0.004281 -0.012156 -0.011854 -0.318883 0.139997 4C 4s 0.255247 -0.013323 -0.119057 -0.096346 1.563442 -3.520086 4C 5s 0.249389 -0.028936 -0.065616 -0.063938 -0.840330 -1.787049 4C 1pz 0.024092 -0.071635 0.017489 0.038722 0.009858 -0.080653 4C 1px -0.041732 0.229440 -0.070592 -0.135576 -0.004566 -0.015093 4C 1py -0.002045 0.045775 -0.017680 -0.030648 0.002687 -0.054459 4C 2pz 0.188788 -0.294085 0.049402 0.031924 -0.117943 -0.877217 4C 2px -0.149245 0.847802 -0.363288 -0.284745 -0.065565 -0.195714 4C 2py 0.057203 0.156053 -0.100606 -0.087130 -0.086511 -0.605632 4C 3pz 0.098906 -0.106080 0.132206 0.141634 0.825274 -1.526950 4C 3px -0.027362 0.251344 -0.317509 -0.486917 0.153708 -0.292245 4C 3py 0.044897 0.029899 -0.039018 -0.104386 0.513452 -1.016242 4C 1dz2 0.026424 -0.163912 0.079067 0.105080 -0.063909 0.105763 4C 1dxz -0.056244 0.273382 -0.125818 -0.172012 -0.077458 0.148242 4C 1dyz 0.010209 -0.006209 0.001166 0.000749 -0.049602 0.014552 4C 1dx2y2 0.012537 0.017951 -0.016292 -0.015071 0.102736 -0.225111 4C 1dxy -0.039552 0.207188 -0.104930 -0.137302 0.027928 -0.098860 4C 2dz2 0.108072 -0.481530 0.365826 0.355031 -0.295564 0.285363 4C 2dxz -0.153962 0.808085 -0.598433 -0.604964 -0.370503 0.407585 4C 2dyz 0.042829 -0.037466 0.028680 0.025965 -0.161881 0.025512 4C 2dx2y2 -0.001055 0.032714 -0.031942 -0.019330 0.512673 -0.613374 4C 2dxy -0.137554 0.645261 -0.497246 -0.500048 0.174343 -0.275156 4C 1f0 0.077048 -0.398794 0.237793 0.306631 -0.010733 0.010317 4C 1f+1 -0.077694 0.390982 -0.230855 -0.294985 -0.037317 0.031204 4C 1f-1 0.032513 -0.111579 0.061903 0.072192 -0.064557 0.008127 4C 1f+2 -0.050144 0.252807 -0.154205 -0.206817 0.040740 -0.023284 4C 1f-2 -0.090158 0.470284 -0.282652 -0.351019 -0.028313 0.002510 4C 1f+3 -0.073632 0.383101 -0.231706 -0.307278 -0.010543 -0.000592 4C 1f-3 -0.020081 0.089589 -0.055511 -0.081767 -0.018967 0.026503 5C 1s 0.000832 0.000560 0.001999 -0.000756 -0.005660 -0.025603 5C 2s 0.002171 0.001913 0.005350 -0.001853 -0.002194 -0.054407 5C 3s 0.021331 -0.012856 -0.031412 0.004887 -0.307875 -0.118471 5C 4s -0.243876 -0.041304 -0.140980 0.073568 1.522608 3.477047 5C 5s -0.197337 -0.036578 -0.082385 -0.010362 -0.912494 1.817470 5C 1pz 0.071305 0.012598 -0.036237 0.041810 0.001324 0.049190 5C 1px -0.227391 -0.044615 0.092140 -0.122009 0.006058 0.034946 5C 1py -0.043511 -0.005597 0.029540 -0.029593 -0.008542 -0.081176 5C 2pz 0.203066 0.028224 -0.171048 0.084470 -0.059794 0.539735 5C 2px -0.855745 -0.191883 0.380402 -0.253983 -0.059549 0.349784 5C 2py -0.075408 0.005780 0.144406 -0.060096 0.135290 -0.889657 5C 3pz 0.028249 0.056998 -0.121782 0.172821 0.413973 0.889932 5C 3px -0.274486 -0.026969 0.424619 -0.429173 0.290716 0.590244 5C 3py 0.044252 -0.068124 0.054883 -0.144279 -0.768665 -1.509262 5C 1dz2 0.097165 0.024248 -0.049403 0.048233 -0.041209 -0.117452 5C 1dxz -0.137518 -0.034812 0.095245 -0.083940 -0.073946 -0.150762 5C 1dyz -0.119138 -0.019607 0.080421 -0.069894 0.020326 -0.045448 5C 1dx2y2 -0.168552 -0.032501 0.086493 -0.084742 0.116912 0.220745 5C 1dxy 0.266153 0.046457 -0.165069 0.151492 0.057982 0.085553 5C 2dz2 0.316889 0.068768 -0.273695 0.180654 -0.234916 -0.317325 5C 2dxz -0.439240 -0.114373 0.414527 -0.281082 -0.356482 -0.401937 5C 2dyz -0.339457 -0.067989 0.331592 -0.222054 0.038886 -0.130635 5C 2dx2y2 -0.497927 -0.087091 0.434656 -0.286998 0.564805 0.600471 5C 2dxy 0.782863 0.153317 -0.703563 0.473155 0.262608 0.229827 5C 1f0 0.176350 0.036655 -0.128788 0.118514 0.027730 -0.009325 5C 1f+1 -0.073045 -0.015237 0.062405 -0.059314 -0.008111 -0.019895 5C 1f-1 -0.205038 -0.040625 0.152086 -0.124691 0.010317 0.001348 5C 1f+2 -0.468694 -0.088623 0.353352 -0.303488 0.052244 0.003222 5C 1f-2 0.167277 0.035871 -0.116753 0.092606 0.045491 0.021969 5C 1f+3 -0.452126 -0.086712 0.336634 -0.297777 -0.039473 -0.022080 5C 1f-3 -0.484249 -0.092567 0.357197 -0.303315 0.035259 0.022929 6C 1s 0.000818 0.000519 -0.002050 0.000542 -0.005604 -0.025650 6C 2s 0.002129 0.001817 -0.005191 0.001939 -0.002063 -0.054502 6C 3s 0.021165 -0.013726 0.024312 -0.022286 -0.307405 -0.118328 6C 4s -0.241553 -0.032402 0.162721 0.003618 1.512361 3.481043 6C 5s -0.194813 -0.037386 0.064685 -0.030350 -0.915841 1.818537 6C 1pz -0.070811 -0.012571 -0.035773 0.041755 -0.002810 -0.049278 6C 1px 0.226994 0.044663 0.092014 -0.122184 -0.001200 -0.035127 6C 1py 0.043591 0.005873 0.029226 -0.029690 0.009407 0.081310 6C 2pz -0.202867 -0.029548 -0.168978 0.089120 0.059655 -0.539573 6C 2px 0.850508 0.190459 0.381390 -0.253673 0.070682 -0.353666 6C 2py 0.081845 -0.003260 0.141896 -0.070126 -0.137585 0.889702 6C 3pz -0.025107 -0.056718 -0.134523 0.144316 -0.420664 -0.889724 6C 3px 0.274791 0.026104 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0.008891 -0.057052 32O 1px 0.006844 0.007609 -0.007636 0.015293 -0.017725 -0.018553 32O 1py -0.002924 -0.007987 -0.001033 -0.007520 0.004117 -0.001148 32O 2pz -0.062393 0.028408 0.109186 0.055003 -0.044779 0.325576 32O 2px -0.044108 -0.051614 0.037168 -0.047414 0.074880 0.105546 32O 2py 0.022660 0.062098 0.003360 0.065267 -0.044029 0.007326 32O 3pz -0.066311 0.048291 -0.027605 0.070684 -0.031570 0.148296 32O 3px -0.032159 0.002009 0.009090 -0.153196 0.017116 0.047024 32O 3py 0.038196 0.083401 0.004896 0.003120 -0.071180 -0.004610 32O 1dz2 0.001125 -0.016356 -0.011992 -0.047854 0.024680 -0.061676 32O 1dxz -0.014855 -0.018673 0.012609 -0.050467 0.026416 0.045717 32O 1dyz 0.023785 -0.000220 -0.032717 -0.021653 0.008892 -0.135041 32O 1dx2y2 -0.002809 0.000708 -0.003914 0.064778 -0.021887 0.015042 32O 1dxy 0.009744 0.004342 -0.018135 0.027765 -0.009912 -0.053457 32O 2dz2 -0.007023 0.042709 0.033598 0.086009 -0.053233 0.139243 32O 2dxz 0.038575 0.037245 -0.036792 0.068260 -0.045107 -0.127156 32O 2dyz -0.051510 0.010509 0.071973 0.042082 -0.022065 0.263368 32O 2dx2y2 0.008991 -0.002546 -0.005474 -0.076349 0.034164 -0.049011 32O 2dxy -0.026181 -0.021413 0.032315 -0.048077 0.028667 0.098537 32O 1f0 0.005616 0.021100 0.001103 0.016354 -0.008624 0.003964 32O 1f+1 -0.007438 -0.011182 0.004812 -0.005869 0.002217 0.011140 32O 1f-1 -0.004437 0.027698 0.015783 0.043019 -0.030379 0.060447 32O 1f+2 -0.001424 -0.015876 -0.008512 -0.005560 0.000626 -0.025051 32O 1f-2 0.025093 0.014962 -0.020470 0.018700 -0.016055 -0.067798 32O 1f+3 -0.004859 -0.007218 0.001405 0.009456 -0.007036 0.011493 32O 1f-3 -0.012208 -0.005321 0.009306 0.001722 -0.000416 0.032136 33O 1s -0.001768 0.006067 0.002687 0.002754 -0.000805 0.006168 33O 2s -0.006094 0.022099 0.010164 0.011146 -0.003709 0.020786 33O 3s 0.081787 -0.308135 -0.155914 -0.165758 0.078474 -0.291712 33O 4s -0.208300 0.917731 0.672720 0.647885 -0.246005 0.521092 33O 5s -0.225103 0.512720 -0.276369 -0.311175 -1.241837 2.450545 33O 1pz 0.006590 -0.018221 -0.002284 -0.007096 0.040321 -0.091071 33O 1px -0.042351 0.144850 0.068683 0.091481 0.011841 0.078129 33O 1py -0.007837 0.052066 0.027528 0.035043 0.026266 -0.025015 33O 2pz -0.024686 0.021464 -0.025624 -0.073126 -0.324699 0.526678 33O 2px 0.201198 -0.764104 -0.414012 -0.475131 0.124901 -0.475443 33O 2py 0.061100 -0.309837 -0.189935 -0.246453 -0.138643 0.132437 33O 3pz -0.134162 0.427786 0.367019 0.471969 0.138563 0.354946 33O 3px 0.177200 -0.366046 -0.139015 -0.117117 0.152693 -0.962449 33O 3py -0.019691 0.113714 0.153414 0.225508 0.132914 -0.186552 33O 1dz2 -0.005825 0.136138 0.158872 0.176961 0.251603 -0.223248 33O 1dxz -0.053837 0.205599 0.044105 0.111225 0.010322 0.234643 33O 1dyz -0.071063 0.197176 0.244834 0.241475 0.200492 -0.234148 33O 1dx2y2 0.088955 -0.180800 -0.092178 -0.153411 -0.199212 -0.035335 33O 1dxy 0.017158 0.019277 0.003895 -0.008041 -0.122017 0.063963 33O 2dz2 0.065296 -0.429114 -0.364478 -0.426776 -0.323191 0.324115 33O 2dxz 0.089738 -0.312364 -0.079928 -0.148329 0.083504 -0.464363 33O 2dyz 0.114274 -0.399240 -0.406567 -0.428426 -0.249816 0.330858 33O 2dx2y2 -0.162352 0.488140 0.272234 0.371559 0.192471 0.129881 33O 2dxy -0.054174 0.139159 0.099073 0.138740 0.169201 -0.110989 33O 1f0 0.062408 -0.254583 -0.135657 -0.173716 -0.021348 -0.028514 33O 1f+1 -0.030489 0.196916 0.134814 0.172797 0.099489 -0.132592 33O 1f-1 0.031470 -0.159763 -0.074502 -0.108935 0.016325 -0.012578 33O 1f+2 -0.049635 0.223384 0.086900 0.124761 -0.016738 0.120225 33O 1f-2 -0.053338 0.238253 0.160688 0.189876 0.055262 -0.069004 33O 1f+3 -0.060555 0.228115 0.122571 0.158296 0.046006 0.019654 33O 1f-3 -0.021066 0.053354 0.034442 0.053402 0.067043 -0.046437 34O 1s 0.006368 0.001415 0.003107 -0.002405 -0.000353 -0.006328 34O 2s 0.022923 0.004972 0.011892 -0.009706 -0.002099 -0.021237 34O 3s -0.316937 -0.067570 -0.182468 0.143815 0.055312 0.296488 34O 4s 0.915969 0.191557 0.783643 -0.525433 -0.173447 -0.525116 34O 5s 0.607306 0.096145 -0.349325 0.109098 -1.199040 -2.466939 34O 1pz 0.068281 0.010896 0.043943 -0.036393 0.030755 0.009253 34O 1px -0.135616 -0.030218 -0.069527 0.069051 0.003214 0.116072 34O 1py -0.057431 -0.015041 -0.040269 0.029149 -0.045426 -0.045447 34O 2pz -0.385280 -0.076904 -0.281985 0.230998 -0.132910 -0.042068 34O 2px 0.667977 0.139532 0.382301 -0.311342 -0.232268 -0.684120 34O 2py 0.363623 0.079909 0.287949 -0.232873 0.256906 0.246564 34O 3pz 0.006962 0.018318 0.146211 -0.142926 0.154434 0.297704 34O 3px 0.607546 0.130886 0.381118 -0.350337 0.038095 -1.008615 34O 3py -0.203392 -0.050015 -0.322849 0.288076 -0.211358 -0.145763 34O 1dz2 0.063896 0.047686 -0.040746 -0.020109 -0.002625 -0.184273 34O 1dxz 0.138005 0.062719 0.147016 -0.113473 0.229368 0.116194 34O 1dyz -0.164651 -0.055837 -0.223307 0.133179 -0.091623 -0.136178 34O 1dx2y2 -0.300669 -0.046073 -0.169328 0.176445 -0.186843 0.126123 34O 1dxy -0.094170 -0.016656 -0.198318 0.107266 -0.299872 -0.300167 34O 2dz2 -0.130585 -0.061076 0.027698 0.039896 0.051695 0.333483 34O 2dxz -0.426908 -0.125257 -0.377271 0.298733 -0.295916 -0.150082 34O 2dyz 0.227776 0.069561 0.299547 -0.184992 0.104252 0.177607 34O 2dx2y2 0.593896 0.105081 0.360941 -0.336737 0.159002 -0.303788 34O 2dxy 0.397541 0.075197 0.472179 -0.320065 0.430644 0.471019 34O 1f0 0.173329 0.042327 0.103722 -0.102653 0.049305 -0.000236 34O 1f+1 -0.074226 -0.014628 -0.016536 0.023202 0.015738 0.102534 34O 1f-1 -0.104250 -0.030916 -0.089979 0.067981 -0.034590 -0.043029 34O 1f+2 -0.227652 -0.051519 -0.175474 0.135771 -0.088903 -0.045357 34O 1f-2 0.148575 0.027354 0.097303 -0.083243 -0.028549 -0.022108 34O 1f+3 -0.345871 -0.067305 -0.198107 0.182034 -0.029269 0.094664 34O 1f-3 -0.256576 -0.044764 -0.213416 0.170735 -0.130458 -0.135139 35O 1s 0.000462 -0.006111 -0.003285 -0.003275 0.000031 0.006267 35O 2s 0.002168 -0.022212 -0.012099 -0.012868 -0.000680 0.021061 35O 3s -0.034724 0.306150 0.180527 0.188367 0.035541 -0.295717 35O 4s 0.142467 -0.884926 -0.704870 -0.671963 -0.105584 0.524259 35O 5s -0.000857 -0.556891 0.094384 0.048740 -1.208054 2.515670 35O 1pz 0.012189 -0.071459 -0.037294 -0.045335 0.051729 -0.034792 35O 1px -0.013927 0.138661 0.073937 0.094503 -0.013271 -0.100799 35O 1py -0.001827 0.008189 0.003918 0.006499 0.024249 -0.060839 35O 2pz -0.074764 0.446139 0.266224 0.336599 -0.275194 0.190910 35O 2px 0.090848 -0.689976 -0.413542 -0.454095 -0.135944 0.611506 35O 2py -0.009320 0.007648 0.008442 0.038612 -0.213615 0.357494 35O 3pz 0.017913 -0.166197 -0.238095 -0.323323 0.273984 -0.279372 35O 3px -0.026815 -0.479388 -0.343337 -0.354902 0.007063 0.985194 35O 3py 0.025921 -0.265456 -0.273487 -0.336746 0.163829 0.194024 35O 1dz2 -0.013584 -0.220673 -0.147182 -0.179133 0.140389 0.033664 35O 1dxz -0.030607 -0.051396 -0.084027 -0.088282 0.280443 -0.206613 35O 1dyz 0.039089 -0.175452 -0.219892 -0.212676 0.229770 -0.235891 35O 1dx2y2 -0.031130 0.191273 0.107807 0.169218 -0.214026 -0.051326 35O 1dxy 0.004223 0.079935 -0.036159 0.009862 0.063226 -0.265326 35O 2dz2 -0.010191 0.390494 0.259573 0.305328 -0.131345 -0.131623 35O 2dxz -0.024320 0.367037 0.294684 0.345391 -0.411276 0.319026 35O 2dyz -0.075098 0.370663 0.371876 0.387205 -0.306432 0.333383 35O 2dx2y2 0.077910 -0.489451 -0.292963 -0.390615 0.238239 0.161466 35O 2dxy -0.016975 -0.075321 0.060603 0.022907 -0.152902 0.477208 35O 1f0 0.025896 -0.215030 -0.130582 -0.163357 0.103116 -0.071256 35O 1f+1 -0.040999 0.261349 0.139576 0.172036 -0.021164 -0.073304 35O 1f-1 -0.006512 0.044487 -0.008132 0.013517 0.028625 -0.073642 35O 1f+2 -0.015196 0.097878 0.070623 0.087260 -0.104167 0.076358 35O 1f-2 -0.059205 0.295265 0.171516 0.217807 -0.082958 0.056467 35O 1f+3 -0.044385 0.250600 0.136337 0.180382 -0.085914 0.000178 35O 1f-3 -0.001169 0.090341 0.031428 0.041226 0.017407 -0.129033 726 727 728 729 730 731 22.36721 22.36819 22.37110 22.37959 23.40770 23.40874 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000059 0.000051 -0.000233 0.000050 -0.000010 -0.000011 0Cu 2s 0.000158 0.000132 -0.000290 0.000113 -0.000005 -0.000046 0Cu 3s 0.001089 0.000935 -0.003776 0.000884 -0.000148 -0.000220 0Cu 4s -0.002598 -0.002150 0.003003 -0.001724 0.000021 0.000794 0Cu 5s 0.009804 0.010192 0.133106 0.004706 0.001310 -0.003803 0Cu 6s -0.011309 -0.001638 -0.000762 -0.003404 -0.012032 0.013001 0Cu 1pz 0.000776 -0.000436 0.000341 0.000127 0.001818 0.000952 0Cu 1px 0.000219 -0.000277 -0.000990 0.000081 0.000424 0.000635 0Cu 1py 0.000476 0.000788 -0.000207 0.000026 0.001042 -0.001829 0Cu 2pz -0.003608 0.002043 -0.001548 -0.000610 -0.007989 -0.004171 0Cu 2px -0.001018 0.001287 0.004482 -0.000378 -0.001882 -0.002775 0Cu 2py -0.002229 -0.003665 0.000928 -0.000119 -0.004549 0.008049 0Cu 3pz 0.009593 -0.005531 0.003799 0.001924 0.014642 0.007475 0Cu 3px 0.002822 -0.003359 -0.010827 0.001059 0.003865 0.004733 0Cu 3py 0.006005 0.009811 -0.002236 0.000338 0.007856 -0.014919 0Cu 1dz2 -0.000606 0.000774 -0.000080 -0.000644 -0.000839 -0.000514 0Cu 1dxz 0.001464 -0.001178 -0.000105 -0.000641 0.001627 0.000585 0Cu 1dyz -0.000112 -0.000949 0.000032 -0.000481 0.000018 0.000700 0Cu 1dx2y2 -0.000357 -0.001142 0.000124 -0.000661 -0.000058 0.001087 0Cu 1dxy 0.001600 0.001105 -0.000079 -0.000350 0.001031 -0.001483 0Cu 2dz2 0.001964 -0.002580 0.000406 0.001936 0.001657 0.001140 0Cu 2dxz -0.005017 0.003945 0.000574 0.002259 -0.003714 -0.000990 0Cu 2dyz 0.000305 0.003359 -0.000130 0.001095 -0.000104 -0.001513 0Cu 2dx2y2 0.001313 0.003937 -0.000756 0.002209 0.000428 -0.002609 0Cu 2dxy -0.005389 -0.003655 0.000155 0.000970 -0.002052 0.003146 0Cu 3dz2 -0.002319 0.004582 0.000500 0.006950 -0.001806 -0.001903 0Cu 3dxz 0.010904 -0.007410 -0.000567 -0.007779 0.007376 -0.000561 0Cu 3dyz 0.000994 -0.010097 0.002417 0.029516 0.000831 0.002810 0Cu 3dx2y2 -0.004307 -0.009385 0.000739 -0.001482 -0.002137 0.005863 0Cu 3dxy 0.011122 0.005439 -0.000553 0.010313 0.001676 -0.004557 0Cu 4pz 0.007145 -0.009821 0.000149 -0.000747 0.033384 0.024479 0Cu 4px -0.002308 -0.005598 0.001029 -0.001071 0.000703 0.017224 0Cu 4py 0.011508 0.004150 0.011410 -0.004633 0.032604 -0.031060 0Cu 4dz2 0.010147 0.015312 0.012260 -0.112462 -0.012103 -0.021841 0Cu 4dxz 0.022854 -0.007363 0.025530 0.012208 0.046238 0.009939 0Cu 4dyz -0.003161 -0.011796 -0.007431 -0.268056 0.003809 0.019904 0Cu 4dx2y2 -0.031896 -0.024699 -0.040010 -0.047085 -0.010669 0.037690 0Cu 4dxy 0.010480 -0.008830 -0.017689 -0.111379 0.028749 -0.026431 0Cu 1f0 -0.000269 -0.000240 -0.000084 0.000093 0.000256 -0.001335 0Cu 1f+1 -0.000118 -0.000160 0.000085 0.000057 0.000805 0.000215 0Cu 1f-1 -0.000252 0.000216 0.000032 0.000011 0.002487 -0.000723 0Cu 1f+2 -0.000082 -0.000145 0.000130 0.000017 -0.001744 -0.001527 0Cu 1f-2 -0.000126 0.000033 0.000056 -0.000154 0.000714 -0.001814 0Cu 1f+3 -0.000027 0.000168 0.000132 -0.000044 0.000485 0.001518 0Cu 1f-3 0.000177 -0.000159 0.000113 0.000071 0.000455 -0.000811 1Cu 1s -0.000054 -0.000050 -0.000256 0.000039 0.000009 0.000012 1Cu 2s -0.000154 -0.000131 -0.000346 0.000089 -0.000003 0.000052 1Cu 3s -0.001000 -0.000918 -0.004178 0.000698 0.000123 0.000254 1Cu 4s 0.002589 0.002142 0.003918 -0.001345 0.000095 -0.000887 1Cu 5s -0.015209 -0.010731 0.128202 0.003224 -0.003015 0.004053 1Cu 6s 0.011893 0.001443 -0.004362 -0.006132 0.012021 -0.012648 1Cu 1pz 0.000808 -0.000443 -0.000322 -0.000119 0.001835 0.000951 1Cu 1px 0.000187 -0.000285 0.000994 -0.000069 0.000426 0.000637 1Cu 1py 0.000489 0.000780 0.000227 -0.000034 0.001063 -0.001823 1Cu 2pz -0.003757 0.002075 0.001461 0.000574 -0.008069 -0.004168 1Cu 2px -0.000874 0.001322 -0.004498 0.000321 -0.001896 -0.002783 1Cu 2py -0.002288 -0.003630 -0.001022 0.000157 -0.004646 0.008021 1Cu 3pz 0.010020 -0.005629 -0.003577 -0.001839 0.014859 0.007492 1Cu 3px 0.002487 -0.003450 0.010887 -0.000870 0.003928 0.004761 1Cu 3py 0.006200 0.009707 0.002493 -0.000439 0.008153 -0.014842 1Cu 1dz2 0.000641 -0.000790 -0.000097 -0.000654 0.000849 0.000515 1Cu 1dxz -0.001484 0.001180 -0.000162 -0.000669 -0.001651 -0.000587 1Cu 1dyz 0.000117 0.000943 -0.000020 -0.000557 -0.000001 -0.000703 1Cu 1dx2y2 0.000359 0.001133 0.000156 -0.000665 0.000070 -0.001080 1Cu 1dxy -0.001623 -0.001103 -0.000149 -0.000371 -0.001055 0.001460 1Cu 2dz2 -0.002091 0.002631 0.000496 0.001994 -0.001685 -0.001143 1Cu 2dxz 0.005094 -0.003958 0.000775 0.002355 0.003815 0.000995 1Cu 2dyz -0.000318 -0.003349 0.000104 0.001407 0.000059 0.001517 1Cu 2dx2y2 -0.001307 -0.003905 -0.000870 0.002225 -0.000482 0.002584 1Cu 2dxy 0.005484 0.003642 0.000406 0.001063 0.002148 -0.003058 1Cu 3dz2 0.002571 -0.004562 -0.000234 0.006400 0.001852 0.001903 1Cu 3dxz -0.011269 0.007437 -0.001138 -0.007921 -0.007755 0.000555 1Cu 3dyz -0.001339 0.010518 0.000948 0.027668 -0.000781 -0.002771 1Cu 3dx2y2 0.004282 0.009388 0.001179 -0.001534 0.002347 -0.005773 1Cu 3dxy -0.011575 -0.005214 -0.001299 0.009676 -0.001953 0.004292 1Cu 4pz 0.002260 -0.008133 0.000234 0.001402 0.031666 0.023732 1Cu 4px -0.003307 -0.004975 -0.001108 0.000264 0.000064 0.016908 1Cu 4py 0.008174 0.004240 -0.010996 0.004738 0.030099 -0.031691 1Cu 4dz2 -0.009381 -0.016855 0.009159 -0.114777 0.011407 0.021634 1Cu 4dxz -0.023990 0.007196 0.022314 0.010637 -0.047286 -0.009610 1Cu 4dyz 0.006621 0.007871 -0.009917 -0.270856 -0.004757 -0.019559 1Cu 4dx2y2 0.034510 0.023852 -0.035313 -0.045909 0.011914 -0.037428 1Cu 4dxy -0.007688 0.007548 -0.017145 -0.111725 -0.028765 0.025762 1Cu 1f0 -0.000268 -0.000241 0.000075 -0.000092 0.000262 -0.001338 1Cu 1f+1 -0.000113 -0.000160 -0.000091 -0.000055 0.000811 0.000209 1Cu 1f-1 -0.000278 0.000222 -0.000032 -0.000004 0.002481 -0.000722 1Cu 1f+2 -0.000067 -0.000148 -0.000124 -0.000002 -0.001738 -0.001518 1Cu 1f-2 -0.000135 0.000037 -0.000072 0.000137 0.000709 -0.001804 1Cu 1f+3 -0.000029 0.000170 -0.000126 0.000043 0.000485 0.001515 1Cu 1f-3 0.000186 -0.000159 -0.000101 -0.000062 0.000456 -0.000812 2C 1s 0.979949 -0.197424 -0.712080 -0.657422 -0.042438 0.007671 2C 2s -1.243554 0.250576 0.903801 0.834866 0.054120 -0.010051 2C 3s 1.095809 -0.227432 -0.798987 -0.754377 -0.114671 0.020139 2C 4s -0.313640 0.093003 0.240780 0.315305 0.962464 -0.096648 2C 5s 1.463841 -0.268328 -1.094562 -0.400061 -0.868361 0.193872 2C 1pz 0.031347 -0.007133 -0.022757 -0.024797 0.011584 -0.000824 2C 1px 0.006461 -0.001467 -0.004739 -0.005191 0.004266 -0.000207 2C 1py 0.018543 -0.004615 -0.013768 -0.014526 0.002414 -0.000602 2C 2pz -0.006442 0.014260 0.008185 0.053467 0.494815 -0.027048 2C 2px -0.008266 0.004561 0.006806 0.013824 0.069667 -0.001439 2C 2py 0.019959 0.003616 -0.010691 0.022803 0.378215 -0.035435 2C 3pz 0.101004 -0.012005 -0.079778 0.070263 -0.244124 0.009393 2C 3px 0.013038 -0.000937 -0.009064 0.020539 -0.068145 -0.011007 2C 3py 0.099916 -0.010115 -0.073648 0.023717 -0.095220 0.066403 2C 1dz2 -0.000167 0.000840 0.000413 0.000599 0.002006 0.002407 2C 1dxz -0.003604 0.001051 0.002562 0.002518 -0.002104 0.000594 2C 1dyz 0.007798 -0.001505 -0.005610 -0.003238 0.006868 -0.001552 2C 1dx2y2 0.002291 -0.000314 -0.001579 -0.002604 0.004398 0.002885 2C 1dxy 0.003567 -0.000664 -0.002563 -0.002202 0.004472 0.000929 2C 2dz2 -0.020305 0.005758 0.015035 0.025106 0.088535 -0.014546 2C 2dxz 0.008129 -0.000946 -0.004422 0.004059 0.079469 -0.010148 2C 2dyz -0.051170 0.015586 0.038071 0.041915 0.049759 0.002533 2C 2dx2y2 -0.012184 0.001202 0.007515 0.001574 -0.083415 -0.001192 2C 2dxy -0.019350 0.005360 0.014174 0.013408 -0.018959 0.001025 2C 1f0 0.022459 -0.003932 -0.016315 -0.013498 -0.013183 0.001199 2C 1f+1 -0.001522 0.000916 0.001230 0.003444 -0.023008 0.002607 2C 1f-1 0.046411 -0.008003 -0.033420 -0.029113 -0.058961 0.003244 2C 1f+2 -0.011989 0.001810 0.008567 0.006677 0.037462 -0.002814 2C 1f-2 0.068920 -0.013061 -0.049778 -0.045094 -0.014788 0.000312 2C 1f+3 -0.057111 0.011273 0.041473 0.038159 -0.012497 0.000791 2C 1f-3 0.052392 -0.010094 -0.037919 -0.033902 -0.007563 0.000998 3C 1s -0.186980 -0.958410 -0.669236 0.732897 -0.007845 -0.042328 3C 2s 0.237310 1.216269 0.849405 -0.930701 0.010279 0.053976 3C 3s -0.215440 -1.071309 -0.749021 0.839733 -0.020093 -0.113825 3C 4s 0.088535 0.302938 0.215013 -0.342755 0.095920 0.958500 3C 5s -0.251423 -1.444608 -1.085777 0.527506 -0.179902 -0.860148 3C 1pz -0.003875 -0.015971 -0.011249 0.014180 0.000526 0.002077 3C 1px -0.002661 -0.010977 -0.007625 0.009647 0.000130 0.001220 3C 1py 0.006753 0.030402 0.020938 -0.027157 -0.000853 -0.012430 3C 2pz 0.002922 -0.018429 -0.012736 -0.019971 0.032821 0.335470 3C 2px 0.003913 -0.009806 -0.006345 -0.013529 0.018683 0.224807 3C 2py -0.015156 -0.007393 -0.004894 0.057115 -0.025053 -0.477358 3C 3pz -0.008461 -0.090619 -0.068993 -0.010891 -0.062758 -0.082490 3C 3px -0.004252 -0.050161 -0.043879 -0.013636 -0.020022 -0.057828 3C 3py 0.010727 0.098472 0.085629 0.060604 0.002561 0.249241 3C 1dz2 -0.000029 0.002319 0.001323 -0.002067 0.003107 -0.004892 3C 1dxz -0.000037 0.000386 0.000126 -0.001246 0.002268 -0.002201 3C 1dyz 0.001521 0.008225 0.005863 -0.004460 -0.001260 -0.007795 3C 1dx2y2 -0.001411 -0.003552 -0.002503 0.003444 0.001056 0.001470 3C 1dxy 0.000259 0.002266 0.001479 -0.000614 0.000181 -0.001547 3C 2dz2 -0.005375 -0.025110 -0.016129 0.020835 -0.007417 0.018071 3C 2dxz 0.002055 0.002833 0.001868 -0.007728 -0.000317 0.057852 3C 2dyz -0.014534 -0.048589 -0.034523 0.043785 0.004787 -0.025920 3C 2dx2y2 -0.001283 0.000496 -0.000168 0.014631 -0.015445 -0.127585 3C 2dxy -0.007241 -0.020980 -0.014198 0.023156 -0.004490 -0.057682 3C 1f0 0.000759 0.007086 0.004848 -0.004845 0.001397 0.031672 3C 1f+1 -0.012674 -0.067243 -0.046834 0.050460 -0.000431 -0.000416 3C 1f-1 -0.006067 -0.032780 -0.022951 0.024489 0.000642 0.010075 3C 1f+2 0.013254 0.073297 0.050962 -0.054205 0.001629 0.034953 3C 1f-2 0.000323 0.005503 0.003814 -0.002532 0.003104 0.041062 3C 1f+3 -0.007352 -0.043102 -0.030237 0.030494 -0.002658 -0.037723 3C 1f-3 -0.002568 -0.010626 -0.007374 0.010542 0.002646 0.023999 4C 1s 0.040850 -0.013113 -0.028997 -0.038164 0.995134 -0.071390 4C 2s -0.055859 0.017494 0.039675 0.051308 -1.338219 0.096000 4C 3s 0.074224 -0.005368 -0.066582 -0.097441 1.346629 -0.103615 4C 4s 0.217684 -0.122389 -0.083323 0.079677 0.312699 0.021209 4C 5s -0.559986 0.089065 0.401687 0.744243 1.141179 -0.138905 4C 1pz -0.036304 0.007991 0.025060 0.021107 0.012043 0.002107 4C 1px -0.006857 0.001621 0.004374 0.003552 0.002148 0.001965 4C 1py -0.024451 0.004338 0.017151 0.013594 0.011595 -0.005511 4C 2pz 0.291269 -0.068806 -0.185762 -0.106540 1.229192 -0.092873 4C 2px 0.048981 -0.012912 -0.023956 -0.003121 0.228186 -0.027776 4C 2py 0.202854 -0.041814 -0.129458 -0.067847 0.813313 -0.036201 4C 3pz 0.148691 -0.001613 -0.115998 0.598343 -0.274405 0.106342 4C 3px -0.007365 0.007385 -0.003909 0.120299 -0.054506 0.043714 4C 3py 0.106772 -0.016818 -0.095516 0.402957 -0.203256 -0.034116 4C 1dz2 -0.003300 0.000772 0.001467 0.002309 -0.033129 0.000800 4C 1dxz -0.006555 0.002506 0.003385 0.005837 -0.113718 0.007231 4C 1dyz -0.000158 -0.000518 0.000554 -0.002142 0.085319 -0.004638 4C 1dx2y2 0.010111 -0.004692 -0.005232 -0.007980 0.187630 -0.014709 4C 1dxy 0.004319 -0.002263 -0.001908 -0.004120 0.114416 -0.008119 4C 2dz2 -0.183716 0.034966 0.130244 0.091658 -0.370362 0.025690 4C 2dxz -0.143573 0.031018 0.101650 0.059180 -0.388081 0.021965 4C 2dyz -0.161727 0.024056 0.118040 0.109972 -0.225705 0.013222 4C 2dx2y2 0.188822 -0.040572 -0.128735 -0.068523 0.541609 -0.028848 4C 2dxy 0.035404 -0.011082 -0.021060 0.007126 0.173130 -0.010495 4C 1f0 0.010538 -0.000859 -0.008084 -0.009151 -0.067320 0.005221 4C 1f+1 0.010132 0.000439 -0.009591 -0.013109 -0.154506 0.010407 4C 1f-1 0.072396 -0.013183 -0.052565 -0.045112 0.002416 0.000022 4C 1f+2 -0.028773 0.003531 0.022438 0.021458 0.119940 -0.006880 4C 1f-2 0.022876 -0.004128 -0.016529 -0.014428 0.009712 -0.000046 4C 1f+3 0.014980 -0.003326 -0.011210 -0.008719 0.025755 -0.002139 4C 1f-3 -0.005972 0.003377 0.002371 -0.002598 -0.136880 0.009341 5C 1s -0.012448 -0.039956 -0.026078 0.042212 0.071044 0.992562 5C 2s 0.016598 0.054641 0.035779 -0.056768 -0.095529 -1.334804 5C 3s -0.004110 -0.072883 -0.059345 0.102507 0.101338 1.343875 5C 4s -0.121352 -0.212210 -0.092212 -0.054387 -0.010953 0.308213 5C 5s 0.081634 0.546673 0.342041 -0.791085 0.129948 1.135975 5C 1pz 0.003508 0.021280 0.014441 -0.013807 0.005503 0.010231 5C 1px 0.002597 0.013987 0.009599 -0.009561 0.001044 0.005833 5C 1py -0.007607 -0.035204 -0.023479 0.023241 0.002520 -0.012007 5C 2pz -0.033481 -0.174250 -0.110082 0.071612 0.029021 0.720289 5C 2px -0.027821 -0.127911 -0.086043 0.069541 0.032798 0.477089 5C 2py 0.064389 0.279367 0.174432 -0.118278 -0.095593 -1.209436 5C 3pz -0.012256 -0.091388 -0.119000 -0.350253 0.045614 -0.181543 5C 3px -0.019280 -0.107684 -0.094840 -0.199644 -0.009551 -0.104558 5C 3py -0.003368 0.135361 0.164009 0.582194 0.103651 0.268729 5C 1dz2 0.003168 0.006048 0.002911 -0.006094 -0.011284 -0.133967 5C 1dxz 0.002706 0.006081 0.002793 -0.005193 -0.008816 -0.109154 5C 1dyz 0.001335 0.001905 -0.000005 -0.003967 -0.007910 -0.130358 5C 1dx2y2 -0.003407 -0.009246 -0.004250 0.008709 0.009314 0.147323 5C 1dxy -0.000759 -0.002387 -0.000986 0.001480 0.002028 0.025753 5C 2dz2 0.011335 0.038246 0.024620 -0.000130 -0.009875 -0.209838 5C 2dxz 0.028418 0.143534 0.097433 -0.070863 -0.020455 -0.379683 5C 2dyz -0.010246 -0.102038 -0.072596 0.094658 0.004763 0.075486 5C 2dx2y2 -0.048130 -0.243323 -0.169336 0.127949 0.040072 0.613007 5C 2dxy -0.026315 -0.146822 -0.101030 0.087484 0.016531 0.297849 5C 1f0 0.009462 0.046672 0.031934 -0.029531 -0.005291 -0.078931 5C 1f+1 0.003633 0.010185 0.006265 -0.003379 -0.007607 -0.109152 5C 1f-1 0.001289 0.007305 0.005699 -0.004905 -0.000897 0.006485 5C 1f+2 0.007825 0.045425 0.031983 -0.032932 0.000119 -0.004490 5C 1f-2 0.004778 0.035127 0.025904 -0.028777 0.006113 0.098649 5C 1f+3 -0.003683 -0.031641 -0.022961 0.026490 -0.008314 -0.118372 5C 1f-3 0.000151 0.012560 0.010532 -0.014854 0.009541 0.141271 6C 1s 0.012899 0.040682 -0.025525 0.041720 -0.069902 -0.993165 6C 2s -0.017231 -0.055620 0.035030 -0.056096 0.093992 1.335613 6C 3s 0.005218 0.074632 -0.058742 0.101643 -0.099653 -1.344764 6C 4s 0.124566 0.211725 -0.087708 -0.056960 0.010531 -0.308025 6C 5s -0.085003 -0.558762 0.335960 -0.784052 -0.129765 -1.136448 6C 1pz 0.003890 0.021549 -0.014221 0.013546 0.005488 0.010272 6C 1px 0.002830 0.014163 -0.009411 0.009413 0.001012 0.005787 6C 1py -0.008180 -0.035630 0.023020 -0.022826 0.002539 -0.012032 6C 2pz -0.036849 -0.176478 0.109091 -0.069593 0.028274 0.721447 6C 2px -0.029437 -0.127676 0.081600 -0.068260 0.032721 0.475888 6C 2py 0.069267 0.282121 -0.171313 0.114984 -0.094380 -1.210154 6C 3pz -0.020036 -0.087705 0.118914 0.350197 0.046898 -0.182127 6C 3px -0.024845 -0.102009 0.090172 0.204785 -0.008019 -0.105283 6C 3py 0.008298 0.127700 -0.163459 -0.583568 0.101565 0.269314 6C 1dz2 -0.003205 -0.006142 0.002782 -0.006042 0.011163 0.134454 6C 1dxz -0.002743 -0.006180 0.002724 -0.005077 0.008627 0.108459 6C 1dyz -0.001298 -0.002006 0.000011 -0.003953 0.007745 0.130546 6C 1dx2y2 0.003434 0.009334 -0.004050 0.008576 -0.009143 -0.147375 6C 1dxy 0.000818 0.002541 -0.001070 0.001541 -0.002035 -0.026519 6C 2dz2 -0.011949 -0.038561 0.023951 0.000150 0.009805 0.210489 6C 2dxz -0.031272 -0.144532 0.095690 -0.068899 0.020024 0.378599 6C 2dyz 0.011758 0.103607 -0.071305 0.093579 -0.004588 -0.074930 6C 2dx2y2 0.052582 0.245719 -0.165927 0.125225 -0.039591 -0.612446 6C 2dxy 0.029035 0.149125 -0.100091 0.085636 -0.016330 -0.300609 6C 1f0 0.010282 0.047371 -0.031485 0.029035 -0.005236 -0.079418 6C 1f+1 0.003815 0.010171 -0.006009 0.003242 -0.007491 -0.108801 6C 1f-1 0.001471 0.007404 -0.005641 0.004836 -0.000896 0.006613 6C 1f+2 0.008580 0.045881 -0.031325 0.032346 0.000122 -0.004433 6C 1f-2 0.005379 0.035642 -0.025436 0.028387 0.005985 0.098519 6C 1f+3 -0.004295 -0.032204 0.022742 -0.026138 -0.008258 -0.119175 6C 1f-3 0.000364 0.012746 -0.010369 0.014699 0.009369 0.140914 7C 1s -0.039321 0.012710 -0.030071 -0.038445 -0.990572 0.069585 7C 2s 0.053790 -0.016960 0.041160 0.051705 1.332084 -0.093573 7C 3s -0.070383 0.004306 -0.068606 -0.097782 -1.340241 0.100950 7C 4s -0.217957 0.124270 -0.090442 0.075960 -0.312692 -0.020460 7C 5s 0.541348 -0.081655 0.421031 0.751779 -1.133447 0.136579 7C 1pz -0.035310 0.007854 -0.026238 -0.021526 0.012051 0.002113 7C 1px -0.006625 0.001585 -0.004557 -0.003620 0.001947 0.001990 7C 1py -0.023723 0.004249 -0.017920 -0.013846 0.011442 -0.005483 7C 2pz 0.285599 -0.068729 0.196160 0.110500 1.225065 -0.090666 7C 2px 0.042588 -0.011869 0.020559 0.000464 0.225457 -0.027444 7C 2py 0.196243 -0.041310 0.134415 0.069000 0.809073 -0.034749 7C 3pz 0.156129 -0.012060 0.125909 -0.592383 -0.274898 0.106599 7C 3px -0.016279 0.007355 -0.009218 -0.130893 -0.054188 0.042772 7C 3py 0.106336 -0.023127 0.096358 -0.403400 -0.202676 -0.034573 7C 1dz2 0.003000 -0.000698 0.001376 0.002168 0.032703 -0.000720 7C 1dxz 0.006709 -0.002506 0.003845 0.006123 0.113557 -0.007042 7C 1dyz 0.000167 0.000481 0.000567 -0.002115 -0.084475 0.004448 7C 1dx2y2 -0.009767 0.004587 -0.005440 -0.008002 -0.186292 0.014350 7C 1dxy -0.004028 0.002182 -0.001870 -0.004078 -0.114860 0.008015 7C 2dz2 0.178469 -0.034482 0.136013 0.093873 0.367378 -0.024960 7C 2dxz 0.139462 -0.030790 0.106080 0.060324 0.388796 -0.021543 7C 2dyz 0.156609 -0.023228 0.123163 0.111519 0.225712 -0.012744 7C 2dx2y2 -0.183867 0.040371 -0.134655 -0.070699 -0.538339 0.027932 7C 2dxy -0.035554 0.011459 -0.022506 0.006310 -0.173184 0.010159 7C 1f0 0.009986 -0.000744 0.008365 0.009200 -0.066423 0.005065 7C 1f+1 0.009805 0.000530 0.009970 0.013249 -0.154395 0.010186 7C 1f-1 0.070206 -0.012871 0.054912 0.045906 0.002160 0.000059 7C 1f+2 -0.027364 0.003282 -0.023077 -0.021535 0.119185 -0.006663 7C 1f-2 0.022335 -0.004057 0.017260 0.014720 0.009974 -0.000043 7C 1f+3 0.014894 -0.003351 0.011890 0.009047 0.026136 -0.002134 7C 1f-3 -0.005579 0.003355 -0.002264 0.002735 -0.135967 0.009097 8C 1s 0.202948 0.971742 -0.657429 0.721689 0.007870 0.042354 8C 2s -0.257571 -1.233188 0.834419 -0.916470 -0.010316 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34O 2py 0.019867 0.058667 -0.038028 0.029709 -0.014268 -0.178144 34O 3pz -0.000726 -0.008652 -0.003101 -0.066813 -0.002766 0.048077 34O 3px -0.031766 -0.066941 0.049071 0.135752 0.006945 0.234132 34O 3py 0.013028 0.083092 -0.058210 0.094905 -0.003502 -0.134301 34O 1dz2 0.000377 -0.002509 0.000764 -0.001143 0.001341 0.007754 34O 1dxz 0.000535 0.002531 -0.001556 0.003346 -0.000087 -0.002406 34O 1dyz 0.000167 0.002401 -0.001421 0.003255 -0.000717 -0.006552 34O 1dx2y2 0.000833 0.001487 -0.000773 0.000714 -0.000551 -0.016287 34O 1dxy -0.001516 -0.008368 0.005807 -0.006873 0.000395 0.010912 34O 2dz2 0.003643 0.017747 -0.008378 0.007272 -0.013924 -0.180512 34O 2dxz -0.001934 -0.013137 0.008695 -0.014452 -0.001187 -0.013418 34O 2dyz 0.000537 -0.001550 0.000747 -0.005022 0.002239 0.025910 34O 2dx2y2 -0.007444 -0.012271 0.005157 -0.002249 0.019337 0.300195 34O 2dxy 0.009478 0.043318 -0.029175 0.030944 -0.008550 -0.143170 34O 1f0 -0.000167 -0.002403 0.001304 -0.001107 0.000471 0.010167 34O 1f+1 0.001140 0.002483 -0.001225 0.002166 -0.005392 -0.078938 34O 1f-1 -0.001255 -0.002935 0.001947 -0.002261 0.001125 0.015650 34O 1f+2 0.000176 -0.000564 0.000388 -0.000114 0.000012 -0.005340 34O 1f-2 0.000819 0.004577 -0.003077 0.003432 0.000863 0.014645 34O 1f+3 0.000561 -0.001971 0.002125 -0.001331 -0.007150 -0.093404 34O 1f-3 -0.000744 -0.003358 0.002131 -0.002519 0.004031 0.062747 35O 1s 0.005146 -0.000841 0.004139 0.004117 0.015715 -0.001097 35O 2s 0.000170 -0.000092 0.000054 0.000091 0.002645 -0.000178 35O 3s -0.064042 0.013271 -0.048093 -0.047605 -0.334282 0.022798 35O 4s 0.220418 -0.045767 0.165253 0.170531 1.048370 -0.070162 35O 5s 0.065494 -0.043467 -0.002384 -0.361887 0.539634 -0.023839 35O 1pz -0.007982 0.003033 -0.005910 -0.004562 -0.010925 0.001441 35O 1px -0.011917 0.004405 -0.008113 -0.007128 -0.085337 0.006286 35O 1py -0.012418 0.001804 -0.009288 -0.006936 -0.040648 0.001258 35O 2pz 0.053207 -0.016729 0.038957 0.023849 0.107162 -0.008296 35O 2px 0.084568 -0.030162 0.053225 0.030697 0.708625 -0.048118 35O 2py 0.074507 -0.016687 0.053201 0.030566 0.344400 -0.017994 35O 3pz 0.034763 0.000156 0.041182 0.092606 0.103941 -0.006910 35O 3px 0.058033 -0.025136 0.031268 -0.153929 0.192099 -0.005733 35O 3py 0.008443 -0.007141 -0.000362 -0.023007 0.137785 -0.002264 35O 1dz2 0.001488 -0.001046 0.001562 0.001471 0.012349 -0.000034 35O 1dxz -0.007524 0.001052 -0.005842 -0.006187 -0.009782 0.000630 35O 1dyz -0.001658 0.000707 -0.001385 0.000200 0.001395 -0.000710 35O 1dx2y2 -0.000597 -0.000224 -0.000070 0.000970 -0.007025 0.000742 35O 1dxy -0.003405 0.000288 -0.001722 -0.002221 -0.012922 0.001134 35O 2dz2 -0.007529 0.005494 -0.004651 -0.001873 -0.190212 0.011141 35O 2dxz 0.034137 -0.006007 0.026109 0.023780 0.085837 -0.005221 35O 2dyz 0.015838 -0.004387 0.011905 0.006021 0.020606 0.000139 35O 2dx2y2 0.005881 -0.003192 0.001360 -0.005386 0.193464 -0.013561 35O 2dxy 0.023498 -0.006468 0.012833 0.009125 0.246890 -0.016956 35O 1f0 -0.001437 -0.000276 -0.001002 -0.000574 -0.022577 0.001227 35O 1f+1 0.002924 0.000252 0.002862 0.002133 -0.075837 0.005585 35O 1f-1 -0.001923 0.000549 -0.000793 -0.000618 -0.039221 0.003134 35O 1f+2 -0.000926 -0.000119 -0.000834 -0.000966 0.025538 -0.001457 35O 1f-2 0.004288 -0.001121 0.003400 0.003089 0.015051 -0.000980 35O 1f+3 -0.002140 0.000518 -0.001405 -0.001167 -0.026695 0.001382 35O 1f-3 -0.002328 0.001386 -0.001088 -0.001623 -0.100416 0.007047 732 733 734 735 736 737 23.43017 23.47551 43.57083 43.59389 43.86455 43.86848 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000456 -0.000014 0.000281 0.000699 -0.000093 0.000020 0Cu 2s -0.002631 -0.000017 0.000628 0.002235 -0.000236 0.000059 0Cu 3s -0.010546 -0.000220 0.004949 0.013459 -0.001683 0.000374 0Cu 4s 0.039640 0.000289 -0.011639 -0.032236 0.004006 -0.000860 0Cu 5s -0.445720 0.002343 -0.279174 0.000557 -0.025034 0.010336 0Cu 6s 0.002521 0.000093 0.084720 0.023224 0.023464 -0.003874 0Cu 1pz -0.000124 0.000011 0.000152 -0.000096 -0.000063 -0.000140 0Cu 1px 0.000362 0.000020 -0.000494 0.000209 0.000012 -0.000078 0Cu 1py -0.000050 -0.000021 0.000049 -0.000108 0.000015 0.000107 0Cu 2pz 0.000363 -0.000049 -0.000729 0.000440 0.000366 0.001596 0Cu 2px -0.001032 -0.000101 0.002418 -0.000976 -0.000232 0.000663 0Cu 2py 0.000362 0.000094 -0.000155 0.000487 0.000884 -0.000528 0Cu 3pz 0.001215 0.000220 0.003463 -0.002068 -0.001547 -0.010538 0Cu 3px -0.003858 0.000418 -0.011511 0.005326 0.001887 -0.003725 0Cu 3py -0.002203 -0.000291 -0.000718 -0.000888 -0.008457 0.001780 0Cu 1dz2 -0.000787 0.001635 0.000955 0.000244 -0.000038 0.000212 0Cu 1dxz -0.001046 -0.000320 0.001287 0.000008 -0.000144 -0.000480 0Cu 1dyz -0.000235 0.004610 0.000320 0.000119 0.000226 -0.000295 0Cu 1dx2y2 0.001434 0.000410 -0.001830 -0.000107 0.000414 -0.000062 0Cu 1dxy 0.000734 0.001753 -0.000999 -0.000122 -0.000667 -0.000187 0Cu 2dz2 0.004223 -0.003928 -0.002851 -0.002669 0.000074 -0.000701 0Cu 2dxz 0.005584 0.000746 -0.003778 -0.002392 0.000383 0.001490 0Cu 2dyz 0.001276 -0.011390 -0.000989 -0.000996 -0.000691 0.000893 0Cu 2dx2y2 -0.007852 -0.000852 0.005362 0.003864 -0.001220 0.000166 0Cu 2dxy -0.003700 -0.004258 0.003087 0.001862 0.002220 0.000619 0Cu 3dz2 -0.021369 -0.003381 0.002835 0.024539 -0.000414 -0.001619 0Cu 3dxz -0.027636 0.000826 0.001701 0.030603 -0.000258 0.000115 0Cu 3dyz -0.006686 -0.006612 0.001564 0.007663 -0.000156 -0.004521 0Cu 3dx2y2 0.039671 -0.002247 -0.002578 -0.045682 0.000885 0.000672 0Cu 3dxy 0.017305 -0.003206 -0.003505 -0.019086 -0.001268 -0.002155 0Cu 4pz -0.027030 -0.004561 -0.070485 0.013729 0.002444 -0.050094 0Cu 4px 0.082516 -0.004110 0.224328 -0.036970 0.006717 -0.018716 0Cu 4py 0.017563 0.003254 0.034415 0.002512 -0.065547 -0.010630 0Cu 4dz2 -0.122057 -0.063908 -0.173815 0.231113 0.003476 0.067867 0Cu 4dxz -0.183348 0.015593 -0.235906 0.304778 -0.012427 -0.075779 0Cu 4dyz -0.021676 -0.189022 -0.048020 0.064175 0.029746 0.047678 0Cu 4dx2y2 0.280933 -0.023096 0.326143 -0.442131 0.032636 -0.031421 0Cu 4dxy 0.088394 -0.071252 0.107600 -0.175111 -0.071001 0.012410 0Cu 1f0 -0.000197 -0.000474 0.000853 -0.000510 0.000383 -0.000127 0Cu 1f+1 0.000165 0.000638 -0.000584 0.000339 0.000168 0.000525 0Cu 1f-1 -0.000018 -0.000746 -0.000022 0.000075 0.000674 0.000616 0Cu 1f+2 0.000220 -0.000405 -0.001171 0.000778 0.000110 -0.001023 0Cu 1f-2 0.000099 0.001464 -0.000331 0.000245 0.000811 -0.000170 0Cu 1f+3 0.000272 -0.000159 -0.001279 0.000839 -0.000438 0.000548 0Cu 1f-3 0.000120 -0.000867 -0.000551 0.000332 0.000658 -0.000049 1Cu 1s -0.000447 -0.000003 0.000287 -0.000699 -0.000096 0.000026 1Cu 2s -0.002611 0.000006 0.000646 -0.002239 -0.000249 0.000081 1Cu 3s -0.010397 -0.000037 0.005059 -0.013474 -0.001755 0.000499 1Cu 4s 0.039315 -0.000070 -0.011890 0.032285 0.004183 -0.001153 1Cu 5s -0.443652 0.004152 -0.279011 -0.003425 -0.025497 0.010945 1Cu 6s 0.003169 -0.000380 0.084481 -0.023278 0.023392 -0.004095 1Cu 1pz 0.000113 -0.000013 -0.000152 -0.000099 0.000070 0.000137 1Cu 1px -0.000364 -0.000028 0.000491 0.000209 -0.000010 0.000078 1Cu 1py 0.000046 0.000018 -0.000048 -0.000111 -0.000016 -0.000119 1Cu 2pz -0.000314 0.000055 0.000729 0.000454 -0.000397 -0.001586 1Cu 2px 0.001038 0.000139 -0.002407 -0.000980 0.000220 -0.000664 1Cu 2py -0.000341 -0.000083 0.000153 0.000498 -0.000878 0.000578 1Cu 3pz -0.001331 -0.000216 -0.003459 -0.002110 0.001637 0.010519 1Cu 3px 0.003824 -0.000535 0.011460 0.005385 -0.001858 0.003737 1Cu 3py 0.002183 0.000278 0.000722 -0.000917 0.008440 -0.001878 1Cu 1dz2 -0.000777 0.001637 0.000932 -0.000241 -0.000035 0.000223 1Cu 1dxz -0.001043 -0.000323 0.001298 -0.000004 -0.000160 -0.000455 1Cu 1dyz -0.000200 0.004642 0.000300 -0.000108 0.000228 -0.000299 1Cu 1dx2y2 0.001434 0.000425 -0.001818 0.000094 0.000422 -0.000087 1Cu 1dxy 0.000761 0.001776 -0.001019 0.000112 -0.000651 -0.000192 1Cu 2dz2 0.004181 -0.003936 -0.002762 0.002666 0.000073 -0.000754 1Cu 2dxz 0.005578 0.000776 -0.003832 0.002391 0.000450 0.001370 1Cu 2dyz 0.001156 -0.011521 -0.000874 0.000963 -0.000715 0.000913 1Cu 2dx2y2 -0.007849 -0.000915 0.005347 -0.003833 -0.001275 0.000293 1Cu 2dxy -0.003781 -0.004345 0.003182 -0.001834 0.002148 0.000646 1Cu 3dz2 -0.021251 -0.003324 0.002725 -0.024477 -0.000457 -0.001511 1Cu 3dxz -0.027558 0.000702 0.001978 -0.030779 -0.000451 0.000437 1Cu 3dyz -0.006407 -0.005987 0.001074 -0.007427 -0.000115 -0.004631 1Cu 3dx2y2 0.039589 -0.002153 -0.002902 0.045713 0.001087 0.000324 1Cu 3dxy 0.017426 -0.002924 -0.003907 0.019178 -0.001054 -0.002275 1Cu 4pz 0.027230 0.004132 0.070424 0.014224 -0.002739 0.050329 1Cu 4px -0.082109 0.004777 -0.223883 -0.038480 -0.006797 0.018596 1Cu 4py -0.018024 -0.003473 -0.034414 0.002192 0.065814 0.010962 1Cu 4dz2 -0.121887 -0.064956 -0.173118 -0.235156 0.003564 0.067655 1Cu 4dxz -0.183936 0.014427 -0.233820 -0.307197 -0.012862 -0.075846 1Cu 4dyz -0.020456 -0.188610 -0.051436 -0.072439 0.029738 0.047256 1Cu 4dx2y2 0.281556 -0.021932 0.322214 0.443774 0.033159 -0.032120 1Cu 4dxy 0.089417 -0.070443 0.105276 0.174053 -0.070556 0.011710 1Cu 1f0 0.000187 0.000473 -0.000853 -0.000526 -0.000381 0.000114 1Cu 1f+1 -0.000166 -0.000641 0.000571 0.000341 -0.000172 -0.000525 1Cu 1f-1 -0.000001 0.000739 0.000019 0.000064 -0.000673 -0.000629 1Cu 1f+2 -0.000221 0.000406 0.001170 0.000794 -0.000112 0.001032 1Cu 1f-2 -0.000097 -0.001465 0.000338 0.000275 -0.000809 0.000162 1Cu 1f+3 -0.000270 0.000155 0.001263 0.000840 0.000433 -0.000533 1Cu 1f-3 -0.000128 0.000863 0.000551 0.000332 -0.000659 0.000048 2C 1s -0.028028 -0.040635 -0.001322 0.000292 0.000131 0.000235 2C 2s 0.035729 0.052717 0.002615 -0.000570 -0.000259 -0.000473 2C 3s -0.088124 -0.130817 -0.007905 -0.000475 -0.000181 0.001253 2C 4s 0.721566 0.881621 -0.006670 0.006915 0.008300 0.004338 2C 5s -0.686669 -0.219496 0.163910 -0.020921 -0.050665 -0.091523 2C 1pz 0.006789 0.002586 -0.003336 0.000690 0.000006 0.001187 2C 1px 0.002398 0.001702 -0.001267 -0.000564 0.000788 -0.001008 2C 1py 0.001584 -0.000777 -0.001404 -0.000038 0.000496 -0.000031 2C 2pz 0.373396 0.434948 0.006695 -0.008342 0.014533 0.006461 2C 2px 0.057427 0.065977 0.000725 0.016471 -0.028054 -0.015776 2C 2py 0.276548 0.320760 0.000134 0.002631 -0.004982 0.000278 2C 3pz -0.187714 -0.065460 0.018770 -0.036888 0.001658 0.016595 2C 3px -0.056787 -0.031338 0.002058 0.101781 -0.048030 -0.105126 2C 3py -0.064166 -0.000803 0.019036 0.020408 -0.014664 -0.035875 2C 1dz2 0.001688 0.002739 0.000301 0.002225 -0.001411 -0.002329 2C 1dxz -0.001605 -0.000262 0.000585 -0.003309 0.002391 0.003604 2C 1dyz 0.005524 0.007844 -0.000465 -0.000539 0.000588 0.001254 2C 1dx2y2 0.003468 0.000702 -0.001332 -0.000781 0.000577 0.001886 2C 1dxy 0.003523 0.003086 -0.000792 -0.000577 0.001251 0.000017 2C 2dz2 0.067030 0.081008 -0.003183 -0.014866 0.010448 0.016079 2C 2dxz 0.056869 0.063545 -0.005127 0.023430 -0.015242 -0.022726 2C 2dyz 0.044654 0.056150 0.003148 -0.001436 -0.000119 0.000290 2C 2dx2y2 -0.059626 -0.063814 0.006048 0.000973 -0.004448 -0.004630 2C 2dxy -0.010886 -0.009300 0.004784 0.014915 -0.006155 -0.014742 2C 1f0 -0.009116 -0.007016 -0.000882 -0.001240 -0.001452 -0.000971 2C 1f+1 -0.016591 -0.013017 -0.000757 0.001199 0.001624 0.001242 2C 1f-1 -0.040352 -0.038296 -0.000393 0.000251 0.000008 -0.000463 2C 1f+2 0.026267 0.023572 0.000544 0.000848 0.000469 0.000240 2C 1f-2 -0.009474 -0.009080 -0.000145 0.001384 0.001291 0.002007 2C 1f+3 -0.008885 -0.008992 0.000183 0.000171 0.000601 0.001441 2C 1f-3 -0.005365 -0.003217 -0.000567 0.000308 0.000047 0.000190 3C 1s -0.028300 0.041174 -0.001167 -0.000338 -0.000029 -0.000123 3C 2s 0.036115 -0.053393 0.002307 0.000657 0.000053 0.000249 3C 3s -0.086709 0.131883 -0.007462 0.000118 -0.001798 -0.000148 3C 4s 0.704704 -0.895119 -0.005056 -0.004080 0.015744 -0.005513 3C 5s -0.674297 0.227224 0.140559 -0.000844 -0.046981 0.089078 3C 1pz 0.001373 0.000652 -0.001222 0.000108 -0.000347 -0.000677 3C 1px 0.000848 0.000865 -0.000375 -0.000735 0.001293 0.000485 3C 1py -0.007180 0.003418 0.003492 0.000144 -0.000102 0.000348 3C 2pz 0.241492 -0.289937 0.000357 -0.005510 -0.001221 0.010708 3C 2px 0.159674 -0.194445 -0.001754 0.017552 0.017862 -0.029708 3C 2py -0.354324 0.430516 -0.009233 -0.000836 -0.001417 -0.000710 3C 3pz -0.055357 0.000095 0.015302 -0.029967 -0.040244 0.022947 3C 3px -0.039341 -0.002648 0.010269 0.102128 0.100670 -0.038807 3C 3py 0.189569 -0.077394 -0.010184 0.021552 0.026614 -0.029078 3C 1dz2 -0.003738 0.002750 0.000583 -0.000122 -0.000760 -0.000271 3C 1dxz -0.001558 -0.000294 0.000732 -0.000168 0.000652 0.000586 3C 1dyz -0.006101 0.007997 0.000786 -0.001255 -0.001765 0.001318 3C 1dx2y2 0.001215 0.001162 -0.000986 -0.001421 -0.001317 0.001083 3C 1dxy -0.001267 0.002739 -0.000325 0.003535 0.004240 -0.002439 3C 2dz2 0.009418 -0.005839 -0.004539 -0.007542 -0.006423 0.002277 3C 2dxz 0.043028 -0.048575 -0.002800 0.010533 0.009628 -0.003645 3C 2dyz -0.025932 0.036876 -0.005628 0.007411 0.009532 -0.004216 3C 2dx2y2 -0.091263 0.108178 0.007431 0.014159 0.011793 -0.007493 3C 2dxy -0.044096 0.055600 0.001203 -0.023731 -0.025676 0.017641 3C 1f0 0.021126 -0.022182 -0.000119 0.000072 0.000543 0.000156 3C 1f+1 -0.000294 -0.001269 -0.000444 -0.000374 -0.000169 -0.000338 3C 1f-1 0.007102 -0.007688 -0.000114 -0.000103 -0.000939 0.000705 3C 1f+2 0.023281 -0.022950 0.000253 0.001646 -0.001777 0.001385 3C 1f-2 0.028293 -0.026899 0.000467 -0.000520 0.000778 -0.000238 3C 1f+3 -0.025852 0.023555 -0.000665 0.001441 -0.000652 0.001455 3C 1f-3 0.017129 -0.014209 0.000689 0.000959 -0.001838 0.001554 4C 1s 0.709924 0.695060 -0.003944 0.001103 0.000549 0.000665 4C 2s -0.955779 -0.937219 0.008730 -0.002313 -0.001182 -0.001437 4C 3s 1.016595 0.984852 -0.003476 0.017619 0.005024 0.004652 4C 4s -0.058262 0.056025 -0.030282 -0.068325 -0.019660 -0.015033 4C 5s 0.840206 1.333890 0.211800 -0.021789 -0.006373 -0.053194 4C 1pz 0.010403 0.007638 -0.000666 -0.002326 0.007927 0.010825 4C 1px 0.001915 0.001124 -0.003694 0.011537 -0.024400 -0.032972 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1py -0.010029 0.007761 0.001696 0.002564 0.006534 -0.004539 5C 2pz 0.478932 -0.544654 -0.024708 -0.071492 -0.181270 0.143269 5C 2px 0.332252 -0.361486 -0.012917 0.250143 0.580697 -0.436971 5C 2py -0.814130 0.922517 0.041725 0.040217 0.108447 -0.090398 5C 3pz -0.158538 -0.266934 0.086256 0.132689 0.077456 -0.007300 5C 3px -0.095056 -0.173544 0.049452 -0.403878 -0.279391 0.223161 5C 3py 0.242205 0.450076 -0.145538 -0.094454 -0.037304 -0.050580 5C 1dz2 -0.093425 0.090290 0.006117 -0.003836 -0.011993 0.008566 5C 1dxz -0.074769 0.073387 0.007162 0.005527 0.016131 -0.012073 5C 1dyz -0.090985 0.088340 0.004959 0.004666 0.014407 -0.010611 5C 1dx2y2 0.101819 -0.098903 -0.008840 0.006515 0.020811 -0.014577 5C 1dxy 0.017247 -0.017193 -0.003244 -0.010033 -0.031155 0.023515 5C 2dz2 -0.125224 0.173233 0.005163 -0.042823 -0.082947 0.055566 5C 2dxz -0.249864 0.312988 0.005043 0.052560 0.114254 -0.084691 5C 2dyz 0.075498 -0.064864 0.007938 0.051071 0.107653 -0.086239 5C 2dx2y2 0.406549 -0.502437 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0.358884 0.435716 -0.008117 0.002515 -0.009697 -0.009674 7C 2dxy 0.104031 0.139234 -0.010455 -0.082418 -0.124478 -0.175557 7C 1f0 0.045308 0.046739 -0.000858 0.003037 -0.003898 -0.001915 7C 1f+1 0.105288 0.109296 -0.000021 0.002062 0.006493 0.005525 7C 1f-1 -0.003747 -0.006872 -0.000385 -0.004002 -0.008738 -0.013720 7C 1f+2 -0.080860 -0.082479 0.000221 -0.010429 -0.010600 -0.016263 7C 1f-2 -0.007622 -0.009147 0.001201 0.005208 0.014245 0.021418 7C 1f+3 -0.018017 -0.019376 0.000203 -0.008148 -0.010753 -0.010649 7C 1f-3 0.093030 0.096860 -0.000826 -0.007615 -0.016456 -0.021033 8C 1s -0.028261 0.041208 -0.001179 0.000324 0.000003 -0.000121 8C 2s 0.036066 -0.053437 0.002332 -0.000630 -0.000011 0.000243 8C 3s -0.086554 0.131973 -0.007474 -0.000074 -0.001555 -0.000145 8C 4s 0.703329 -0.895797 -0.005252 0.003197 0.015711 -0.005044 8C 5s -0.672393 0.227510 0.143051 -0.012205 -0.043687 0.088724 8C 1pz -0.001342 -0.000689 0.001223 0.000083 0.000343 0.000646 8C 1px -0.000920 -0.000772 0.000406 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2dx2y2 -0.090933 0.107920 0.007546 -0.014009 0.011607 -0.007600 8C 2dxy -0.044540 0.056224 0.001023 0.023586 -0.025597 0.017398 8C 1f0 -0.021154 0.022296 0.000122 0.000086 -0.000563 -0.000167 8C 1f+1 0.000350 0.001208 0.000446 -0.000322 0.000166 0.000326 8C 1f-1 -0.007181 0.007792 0.000120 -0.000073 0.000938 -0.000691 8C 1f+2 -0.023179 0.022934 -0.000272 0.001618 0.001758 -0.001376 8C 1f-2 -0.028130 0.026800 -0.000468 -0.000466 -0.000777 0.000244 8C 1f+3 0.025890 -0.023635 0.000669 0.001444 0.000647 -0.001455 8C 1f-3 -0.017085 0.014234 -0.000691 0.000968 0.001851 -0.001542 9C 1s -0.028096 -0.040546 -0.001324 -0.000423 0.000102 0.000172 9C 2s 0.035813 0.052595 0.002618 0.000827 -0.000203 -0.000349 9C 3s -0.088775 -0.131044 -0.007870 0.000109 -0.000417 0.000609 9C 4s 0.726719 0.884518 -0.006905 -0.006988 0.009616 0.006321 9C 5s -0.690488 -0.220686 0.164607 0.020172 -0.055583 -0.102756 9C 1pz -0.006693 -0.002445 0.003300 0.000786 0.000037 -0.001174 9C 1px -0.002724 -0.002078 0.001389 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-0.550527 0.411433 30O 2s -0.001738 0.001833 0.191999 0.304961 0.680779 -0.508836 30O 3s 0.238016 -0.231720 -0.187887 -0.305256 -0.725722 0.543709 30O 4s -0.764491 0.720559 0.233375 0.417898 1.079150 -0.810357 30O 5s -0.062649 0.714808 -0.143859 -0.078865 -0.365750 0.230116 30O 1pz -0.033442 0.034042 0.005835 0.009513 0.013704 -0.011260 30O 1px 0.040667 -0.046186 -0.010067 -0.011422 -0.022510 0.017073 30O 1py 0.037521 -0.036605 -0.006444 -0.009672 -0.014015 0.010245 30O 2pz 0.266534 -0.291631 -0.026538 -0.066129 -0.114431 0.089571 30O 2px -0.340513 0.379355 0.045973 0.083588 0.187546 -0.144560 30O 2py -0.298715 0.322985 0.028978 0.069916 0.114465 -0.089900 30O 3pz 0.104583 -0.141352 0.028533 0.091304 -0.031802 0.031034 30O 3px -0.020598 0.174149 -0.074249 0.043809 0.064634 -0.072505 30O 3py -0.147223 0.167568 -0.036508 -0.141296 0.038332 -0.029970 30O 1dz2 0.000550 -0.002030 -0.000869 -0.000715 -0.002270 0.000268 30O 1dxz -0.009201 0.008263 -0.000010 0.000060 0.004003 -0.006182 30O 1dyz -0.003346 0.004246 -0.001575 -0.001304 -0.002579 0.003095 30O 1dx2y2 0.001763 0.001311 0.000350 0.000467 -0.003562 0.000722 30O 1dxy 0.012833 -0.012925 -0.000823 -0.000892 -0.009548 0.005153 30O 2dz2 0.025695 -0.023241 0.000470 -0.001551 -0.005108 0.004738 30O 2dxz 0.151299 -0.156848 -0.004919 -0.013182 -0.045665 0.043371 30O 2dyz 0.106345 -0.118706 0.001246 -0.005454 -0.013169 0.009316 30O 2dx2y2 -0.036260 0.027473 0.001994 0.003996 0.025224 -0.016075 30O 2dxy -0.175439 0.184054 0.006843 0.015863 0.061944 -0.041939 30O 1f0 -0.037096 0.037600 0.002529 0.001170 0.004253 -0.003130 30O 1f+1 -0.010371 0.011205 -0.000257 0.001794 0.002991 -0.002313 30O 1f-1 -0.004516 0.005144 0.000581 -0.000195 -0.001137 -0.000200 30O 1f+2 0.020108 -0.020028 -0.000912 -0.001870 -0.004032 0.003458 30O 1f-2 0.066254 -0.068913 -0.003287 -0.004225 -0.008268 0.006217 30O 1f+3 -0.023456 0.025333 -0.000128 0.002942 0.004224 -0.003196 30O 1f-3 0.048201 -0.048911 -0.001989 -0.003838 -0.008723 0.006992 31O 1s -0.011575 0.010730 -0.160090 0.248538 -0.545995 0.408829 31O 2s -0.001736 0.001837 0.196452 -0.305202 0.675174 -0.505615 31O 3s 0.237669 -0.231851 -0.192111 0.305391 -0.719764 0.540244 31O 4s -0.763546 0.721150 0.238243 -0.418119 1.070671 -0.805100 31O 5s -0.063882 0.714724 -0.147559 0.084957 -0.364119 0.229547 31O 1pz 0.033280 -0.034009 -0.005926 0.009432 -0.013526 0.011173 31O 1px -0.040606 0.046227 0.010205 -0.011401 0.022288 -0.016973 31O 1py -0.037534 0.036700 0.006557 -0.009648 0.013906 -0.010236 31O 2pz -0.265462 0.291222 0.027001 -0.065532 0.113029 -0.088702 31O 2px 0.340185 -0.379680 -0.046634 0.083334 -0.185960 0.143505 31O 2py 0.299004 -0.323885 -0.029547 0.069627 -0.113645 0.089588 31O 3pz -0.104530 0.141036 -0.030797 0.092116 0.031867 -0.031141 31O 3px 0.020554 -0.174249 0.075332 0.040959 -0.064197 0.071851 31O 3py 0.147160 -0.168666 0.039629 -0.142236 -0.038405 0.030271 31O 1dz2 0.000522 -0.001993 -0.000864 0.000726 -0.002260 0.000243 31O 1dxz -0.009198 0.008237 -0.000003 -0.000087 0.003971 -0.006151 31O 1dyz -0.003338 0.004225 -0.001541 0.001293 -0.002605 0.003083 31O 1dx2y2 0.001724 0.001309 0.000353 -0.000475 -0.003525 0.000733 31O 1dxy 0.012839 -0.012970 -0.000847 0.000897 -0.009494 0.005114 31O 2dz2 0.026174 -0.023834 0.000432 0.001505 -0.005147 0.004834 31O 2dxz 0.150782 -0.156557 -0.004931 0.013074 -0.045185 0.043022 31O 2dyz 0.106164 -0.118676 0.001157 0.005341 -0.012861 0.009222 31O 2dx2y2 -0.035838 0.027244 0.002003 -0.003928 0.024967 -0.015959 31O 2dxy -0.175591 0.184650 0.006913 -0.015748 0.061557 -0.041714 31O 1f0 0.037072 -0.037684 -0.002523 0.001140 -0.004207 0.003129 31O 1f+1 0.010099 -0.010954 0.000258 0.001800 -0.002958 0.002267 31O 1f-1 0.004329 -0.004960 -0.000567 -0.000211 0.001151 0.000198 31O 1f+2 -0.019909 0.019872 0.000932 -0.001865 0.003988 -0.003421 31O 1f-2 -0.066102 0.068933 0.003319 -0.004177 0.008167 -0.006179 31O 1f+3 0.023631 -0.025576 0.000101 0.002957 -0.004230 0.003186 31O 1f-3 -0.048148 0.048984 0.002032 -0.003806 0.008641 -0.006939 32O 1s 0.002695 -0.000076 -0.942906 -0.864066 0.053811 0.013234 32O 2s -0.000329 0.000018 1.157675 1.061536 -0.066611 -0.016418 32O 3s -0.029194 0.000284 -1.145329 -1.058400 0.073292 0.020306 32O 4s 0.110673 -0.001031 1.408515 1.326799 -0.103095 -0.032218 32O 5s -0.240599 0.007686 -0.941152 -0.955172 0.049843 -0.001694 32O 1pz -0.000531 0.000106 -0.002857 -0.003443 0.000614 0.002696 32O 1px 0.002145 0.000058 0.006289 0.008592 -0.001853 0.000290 32O 1py 0.002322 -0.000056 -0.014708 -0.013113 0.002794 0.000610 32O 2pz 0.000719 0.004104 0.021656 0.023051 -0.003858 -0.012628 32O 2px -0.001435 0.000597 -0.050942 -0.057945 0.011160 0.001806 32O 2py -0.004056 0.000758 0.101006 0.093701 -0.017104 -0.006873 32O 3pz 0.030811 0.000979 0.049843 0.053617 -0.000849 0.006294 32O 3px -0.070787 0.000957 -0.150608 -0.147054 0.002211 0.010399 32O 3py 0.007631 0.003103 -0.044102 -0.024701 -0.007683 -0.009520 32O 1dz2 -0.001251 0.000798 -0.006003 -0.005824 0.000853 0.000465 32O 1dxz -0.001977 -0.000240 -0.006457 -0.006374 0.000571 0.000565 32O 1dyz -0.000700 0.001135 -0.001965 -0.001794 0.000039 -0.001190 32O 1dx2y2 0.003097 0.000192 0.005491 0.005109 -0.000249 -0.000457 32O 1dxy 0.001255 0.000550 0.005834 0.005208 -0.000741 -0.000751 32O 2dz2 0.004660 -0.000775 0.047084 0.045585 -0.006548 -0.003454 32O 2dxz 0.005879 0.000053 0.038659 0.037979 -0.004851 -0.004109 32O 2dyz 0.002605 -0.000341 0.013777 0.013030 -0.000331 0.001238 32O 2dx2y2 -0.008596 -0.000785 -0.013073 -0.012990 0.000830 0.001181 32O 2dxy -0.004397 -0.000713 -0.042832 -0.040376 0.003718 0.003820 32O 1f0 -0.000363 0.000636 0.017806 0.016194 -0.001970 -0.000515 32O 1f+1 0.000545 0.000478 -0.011082 -0.010097 0.001138 0.001047 32O 1f-1 0.000753 0.000380 0.022443 0.021357 -0.001899 -0.001615 32O 1f+2 0.000682 -0.000128 -0.011705 -0.010328 0.001379 0.000566 32O 1f-2 0.000530 -0.000450 0.011926 0.011493 -0.001392 -0.000117 32O 1f+3 0.000678 0.000181 -0.002921 -0.002369 0.000360 0.000516 32O 1f-3 0.000341 0.000422 -0.007663 -0.006851 0.000284 -0.000116 33O 1s -0.011895 -0.010513 -0.099895 0.224153 0.426296 0.573297 33O 2s -0.001784 -0.001798 0.122611 -0.275308 -0.527156 -0.709007 33O 3s 0.244307 0.227159 -0.120322 0.279273 0.561593 0.755882 33O 4s -0.785708 -0.708897 0.145665 -0.394215 -0.834806 -1.122150 33O 5s -0.092988 -0.710848 -0.093289 -0.024572 0.311569 0.406896 33O 1pz 0.044727 0.042537 -0.005701 0.010492 0.013329 0.018313 33O 1px -0.048452 -0.051222 0.009019 -0.012722 -0.019511 -0.025796 33O 1py 0.008467 0.005843 -0.000184 0.002097 0.001018 0.000328 33O 2pz -0.361185 -0.373996 0.023730 -0.086540 -0.109172 -0.147002 33O 2px 0.399931 0.422524 -0.037196 0.101391 0.155664 0.210149 33O 2py -0.060955 -0.059108 0.001164 -0.015050 -0.004088 -0.005436 33O 3pz -0.178151 -0.201209 -0.038552 0.122277 -0.031121 -0.045424 33O 3px 0.058909 0.197778 0.082526 0.039453 0.035007 0.044572 33O 3py -0.077401 -0.037021 0.005554 0.098533 -0.008801 -0.009206 33O 1dz2 0.001054 0.002964 0.000123 0.000082 -0.000458 -0.002823 33O 1dxz -0.014945 -0.013809 -0.000434 -0.000000 -0.003950 -0.008823 33O 1dyz -0.002766 -0.002205 0.001045 -0.001326 -0.005103 -0.006200 33O 1dx2y2 0.006369 0.003895 0.001069 -0.000836 0.004546 0.001996 33O 1dxy -0.004717 -0.006113 0.000720 -0.001061 -0.004011 -0.003349 33O 2dz2 -0.030037 -0.037744 0.000221 -0.002132 0.002809 0.005192 33O 2dxz 0.230274 0.230444 -0.003548 0.021808 0.046961 0.072011 33O 2dyz -0.010658 -0.015670 -0.001919 0.001712 0.011910 0.016446 33O 2dx2y2 -0.125844 -0.119986 0.000436 -0.011576 -0.035431 -0.038945 33O 2dxy 0.040762 0.045286 -0.002206 0.004837 0.014056 0.012352 33O 1f0 0.031318 0.030284 -0.001000 0.002226 0.004596 0.005032 33O 1f+1 0.048331 0.048241 -0.001632 0.003702 0.005013 0.006893 33O 1f-1 0.001488 0.001684 0.001341 0.002195 0.001605 0.001944 33O 1f+2 -0.070433 -0.069117 0.002739 -0.004741 -0.007326 -0.010665 33O 1f-2 0.014197 0.015036 -0.001062 0.000641 0.000667 0.000257 33O 1f+3 -0.030739 -0.029371 0.001789 -0.001010 -0.003108 -0.004070 33O 1f-3 0.014346 0.014563 0.000535 0.002537 0.003022 0.004162 34O 1s -0.011692 0.010780 -0.103902 -0.226749 0.573903 -0.415074 34O 2s -0.001731 0.001833 0.127526 0.278488 -0.709677 0.513319 34O 3s 0.239550 -0.232627 -0.125354 -0.282073 0.756024 -0.547117 34O 4s -0.771525 0.727079 0.152820 0.396967 -1.122728 0.813733 34O 5s -0.088523 0.716437 -0.082112 0.011153 0.406071 -0.299029 34O 1pz -0.000386 0.002557 0.001462 0.000058 -0.003116 0.001972 34O 1px 0.062609 -0.066783 -0.010748 -0.016528 0.031349 -0.022542 34O 1py -0.016530 0.013338 0.001263 0.003703 -0.003822 0.002123 34O 2pz 0.008756 -0.012297 -0.006216 -0.001773 0.024537 -0.019759 34O 2px -0.514892 0.564290 0.046851 0.131097 -0.253531 0.183232 34O 2py 0.127049 -0.130968 -0.006146 -0.029789 0.029114 -0.020544 34O 3pz -0.062570 0.003776 0.017077 -0.088075 0.005394 0.004673 34O 3px -0.151991 0.278239 -0.076128 -0.033033 -0.075366 0.036118 34O 3py 0.120494 -0.087614 0.001490 0.130338 0.021038 -0.006690 34O 1dz2 -0.005959 0.005287 -0.000467 -0.000774 0.000328 0.003686 34O 1dxz -0.000397 -0.001689 -0.000434 -0.000511 -0.001492 0.000187 34O 1dyz 0.005087 -0.005811 -0.001358 -0.001585 0.007040 -0.006264 34O 1dx2y2 0.013861 -0.012171 0.000506 -0.000170 0.009250 -0.004916 34O 1dxy -0.005463 0.007589 -0.000171 0.000275 -0.000857 -0.000533 34O 2dz2 0.123351 -0.128934 -0.002149 -0.010639 0.028500 -0.028541 34O 2dxz 0.014187 -0.007924 0.000063 -0.001422 0.013849 -0.005391 34O 2dyz -0.020801 0.020968 0.003206 0.004561 -0.022118 0.017801 34O 2dx2y2 -0.210940 0.215873 0.004065 0.021487 -0.072896 0.049691 34O 2dxy 0.090863 -0.103920 -0.001369 -0.008111 0.015772 -0.007512 34O 1f0 -0.006699 0.006797 0.000568 0.000224 -0.000464 0.000090 34O 1f+1 0.054367 -0.055806 -0.002759 -0.003170 0.007660 -0.005172 34O 1f-1 -0.010755 0.011534 0.000626 0.000624 -0.001220 0.000025 34O 1f+2 0.003911 -0.002928 -0.000877 0.000880 0.000774 -0.000020 34O 1f-2 -0.009418 0.009785 -0.001243 0.002970 -0.004537 0.003002 34O 1f+3 0.064190 -0.065489 -0.002324 -0.004711 0.010295 -0.007717 34O 1f-3 -0.042808 0.045168 0.001496 0.003375 -0.005934 0.004367 35O 1s -0.011888 -0.010509 -0.166991 -0.260785 -0.399659 -0.546609 35O 2s -0.001783 -0.001799 0.204919 0.320228 0.494223 0.676011 35O 3s 0.244192 0.227103 -0.200328 -0.319385 -0.527340 -0.721857 35O 4s -0.784958 -0.706489 0.248729 0.432133 0.786024 1.075781 35O 5s -0.079391 -0.711662 -0.152074 -0.097427 -0.242599 -0.337945 35O 1pz 0.011121 0.007308 -0.000097 -0.002182 -0.000057 -0.000709 35O 1px 0.058126 0.059839 -0.012960 -0.016104 -0.019905 -0.027540 35O 1py 0.029941 0.028463 -0.005330 -0.008477 -0.008748 -0.011339 35O 2pz -0.081191 -0.078934 0.000380 0.015747 0.002571 0.003824 35O 2px -0.478528 -0.503424 0.060438 0.114250 0.169509 0.230466 35O 2py -0.238535 -0.247259 0.024862 0.057971 0.069048 0.095686 35O 3pz -0.113725 -0.053744 0.011540 -0.135668 -0.007745 -0.001639 35O 3px -0.099140 -0.245040 -0.093141 -0.053196 0.061961 0.106673 35O 3py -0.108575 -0.124027 -0.036882 -0.116170 0.021751 0.030691 35O 1dz2 -0.010629 -0.009385 0.000940 0.001031 0.003296 0.009184 35O 1dxz 0.004656 0.007109 -0.000703 -0.000823 -0.001200 -0.001440 35O 1dyz -0.002841 -0.002018 0.001471 0.001062 0.006196 0.005359 35O 1dx2y2 0.007246 0.005034 0.000544 0.000498 -0.003267 -0.003722 35O 1dxy 0.009165 0.008958 0.000095 0.000179 -0.003529 -0.001911 35O 2dz2 0.137827 0.135249 -0.006676 -0.013180 -0.032297 -0.053265 35O 2dxz -0.053586 -0.062883 0.001635 0.004057 0.004083 0.007634 35O 2dyz -0.007415 -0.013105 -0.003705 -0.001830 -0.016052 -0.014867 35O 2dx2y2 -0.139770 -0.135170 0.004040 0.011100 0.033064 0.046733 35O 2dxy -0.170911 -0.174278 0.004745 0.012731 0.035582 0.040492 35O 1f0 0.015646 0.016245 -0.000287 -0.001339 -0.001608 -0.001587 35O 1f+1 0.053287 0.052029 -0.002148 -0.004043 -0.006877 -0.009030 35O 1f-1 0.027285 0.027487 -0.000960 -0.002473 -0.002951 -0.003554 35O 1f+2 -0.017279 -0.017939 -0.000361 0.003016 0.002710 0.004689 35O 1f-2 -0.010846 -0.011494 0.000877 -0.000336 -0.000993 -0.000756 35O 1f+3 0.018792 0.017851 -0.001609 -0.000738 -0.001354 -0.002599 35O 1f-3 0.070904 0.069727 -0.003756 -0.004105 -0.006500 -0.009218 738 739 740 741 742 743 43.92723 44.05680 44.08149 44.18621 44.18804 44.23458 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000426 -0.000628 -0.000013 0.000014 0.000014 -0.000015 0Cu 2s 0.001523 -0.001107 -0.000039 0.000037 0.000038 -0.000039 0Cu 3s 0.008499 -0.010566 -0.000244 0.000257 0.000266 -0.000275 0Cu 4s -0.017023 0.026369 0.000605 -0.000724 -0.000575 0.000675 0Cu 5s 0.117257 -0.413137 0.002272 0.006480 -0.001852 -0.011523 0Cu 6s 0.015089 0.013957 0.011541 -0.040874 0.023469 0.008519 0Cu 1pz -0.000027 0.000127 -0.000514 0.000051 0.000663 -0.000271 0Cu 1px 0.000188 -0.000364 -0.000141 0.000263 0.000052 -0.000113 0Cu 1py 0.000147 -0.000064 0.000014 -0.000751 0.000193 -0.000010 0Cu 2pz 0.000074 -0.000567 0.002325 0.000095 -0.001860 0.001279 0Cu 2px -0.000682 0.001583 0.000636 -0.000873 0.000074 0.000535 0Cu 2py -0.000641 0.000271 -0.000066 0.002264 -0.000500 0.000052 0Cu 3pz 0.001256 0.001550 -0.006140 -0.002192 -0.001555 -0.003612 0Cu 3px -0.002631 -0.004030 -0.001682 0.000466 -0.001880 -0.001547 0Cu 3py 0.000976 -0.000714 0.000152 0.000396 -0.000769 -0.000222 0Cu 1dz2 0.001375 0.000454 -0.002859 0.000142 -0.000143 -0.000737 0Cu 1dxz 0.002044 0.000697 0.001033 0.000061 -0.000252 0.000547 0Cu 1dyz 0.000297 0.000100 -0.005911 -0.000277 -0.000389 -0.001360 0Cu 1dx2y2 -0.002998 -0.000980 -0.000537 -0.000316 0.000106 0.000034 0Cu 1dxy -0.000968 -0.000342 -0.002282 0.000238 -0.000398 -0.000507 0Cu 2dz2 -0.006425 -0.002658 0.013822 -0.000622 0.000042 0.005746 0Cu 2dxz -0.009315 -0.003853 -0.004261 0.000055 0.001868 -0.002377 0Cu 2dyz -0.001418 -0.000600 0.030080 0.001456 0.001936 0.012741 0Cu 2dx2y2 0.013702 0.005518 0.003094 0.001621 -0.000088 0.000949 0Cu 2dxy 0.004715 0.002132 0.011677 -0.001899 0.002072 0.004934 0Cu 3dz2 0.008315 -0.010422 -0.031438 0.003037 0.005054 0.006680 0Cu 3dxz 0.012584 -0.014084 0.010654 -0.002172 -0.011522 0.002640 0Cu 3dyz 0.001103 -0.002944 -0.066855 -0.006131 -0.003533 0.021714 0Cu 3dx2y2 -0.018798 0.020991 -0.007019 -0.007347 -0.001334 0.004451 0Cu 3dxy -0.005190 0.008396 -0.025885 0.012181 -0.007589 0.008788 0Cu 4pz -0.012784 -0.012818 0.044040 -0.054190 -0.251170 0.014937 0Cu 4px 0.025593 0.041772 0.011724 -0.072515 -0.060370 0.008299 0Cu 4py -0.008224 0.010481 -0.000832 0.261040 -0.080004 0.001794 0Cu 4dz2 -0.174745 -0.120043 0.167934 0.024097 0.053332 0.066871 0Cu 4dxz -0.251367 -0.173006 -0.033390 -0.008808 -0.052045 -0.023798 0Cu 4dyz -0.037874 -0.025029 0.461374 0.001623 0.072048 0.169121 0Cu 4dx2y2 0.361724 0.247992 0.063960 -0.029038 -0.004381 0.025698 0Cu 4dxy 0.107666 0.069197 0.181054 0.048246 -0.000655 0.067148 0Cu 1f0 0.001076 0.000533 -0.000386 0.000635 -0.000251 -0.000394 0Cu 1f+1 -0.000801 -0.000360 0.000260 -0.000167 -0.000862 0.000398 0Cu 1f-1 -0.000105 -0.000007 -0.000217 0.000752 -0.001252 -0.000423 0Cu 1f+2 -0.001377 -0.000625 -0.000353 0.000434 0.001379 -0.000335 0Cu 1f-2 -0.000484 -0.000178 0.000811 0.001274 0.000043 0.001032 0Cu 1f+3 -0.001606 -0.000755 0.000007 -0.001061 -0.000478 -0.000111 0Cu 1f-3 -0.000915 -0.000393 -0.000478 0.000858 -0.000375 -0.000614 1Cu 1s -0.000421 -0.000634 0.000037 -0.000015 -0.000017 -0.000016 1Cu 2s -0.001511 -0.001123 0.000102 -0.000041 -0.000044 -0.000047 1Cu 3s -0.008409 -0.010666 0.000678 -0.000281 -0.000316 -0.000298 1Cu 4s 0.016805 0.026583 -0.001670 0.000785 0.000690 0.000772 1Cu 5s -0.114149 -0.413846 0.005751 -0.007090 0.000288 -0.011715 1Cu 6s -0.016066 0.014195 -0.013830 0.040600 -0.023629 0.009420 1Cu 1pz -0.000025 -0.000138 -0.000511 0.000050 0.000672 0.000267 1Cu 1px 0.000183 0.000366 -0.000135 0.000259 0.000052 0.000100 1Cu 1py 0.000143 0.000070 0.000003 -0.000746 0.000204 0.000009 1Cu 2pz 0.000058 0.000615 0.002311 0.000099 -0.001903 -0.001264 1Cu 2px -0.000661 -0.001594 0.000604 -0.000859 0.000070 -0.000470 1Cu 2py -0.000622 -0.000296 -0.000011 0.002240 -0.000553 -0.000053 1Cu 3pz 0.001346 -0.001664 -0.006117 -0.002165 -0.001457 0.003606 1Cu 3px -0.002689 0.004065 -0.001553 0.000453 -0.001870 0.001348 1Cu 3py 0.000905 0.000779 -0.000012 0.000456 -0.000609 0.000255 1Cu 1dz2 -0.001366 0.000464 0.002866 -0.000137 0.000147 -0.000742 1Cu 1dxz -0.002057 0.000684 -0.001029 -0.000058 0.000248 0.000530 1Cu 1dyz -0.000296 0.000144 0.005919 0.000279 0.000385 -0.001353 1Cu 1dx2y2 0.002992 -0.000957 0.000570 0.000310 -0.000104 0.000037 1Cu 1dxy 0.000972 -0.000323 0.002273 -0.000244 0.000372 -0.000489 1Cu 2dz2 0.006400 -0.002733 -0.013867 0.000595 -0.000052 0.005781 1Cu 2dxz 0.009360 -0.003785 0.004243 -0.000061 -0.001849 -0.002291 1Cu 2dyz 0.001423 -0.000871 -0.030107 -0.001493 -0.001896 0.012690 1Cu 2dx2y2 -0.013683 0.005399 -0.003233 -0.001607 0.000083 0.000926 1Cu 2dxy -0.004723 0.002012 -0.011655 0.001910 -0.001953 0.004860 1Cu 3dz2 -0.008243 -0.010258 0.031716 -0.002983 -0.005102 0.006811 1Cu 3dxz -0.012512 -0.014296 -0.010266 0.002003 0.011540 0.002488 1Cu 3dyz -0.001128 -0.002381 0.066792 0.005942 0.003631 0.021850 1Cu 3dx2y2 0.018636 0.021253 0.006788 0.007290 0.001517 0.004645 1Cu 3dxy 0.005075 0.008662 0.025518 -0.012272 0.007478 0.008979 1Cu 4pz -0.012718 0.014054 0.043920 -0.054740 -0.251264 -0.013793 1Cu 4px 0.026450 -0.041425 0.011274 -0.072722 -0.060354 -0.008028 1Cu 4py -0.008276 -0.010811 -0.000131 0.259796 -0.081905 -0.000746 1Cu 4dz2 0.175353 -0.121749 -0.166657 -0.023642 -0.054046 0.065780 1Cu 4dxz 0.252836 -0.173201 0.035035 0.007589 0.051996 -0.024324 1Cu 4dyz 0.038716 -0.030845 -0.458881 -0.001355 -0.071417 0.166932 1Cu 4dx2y2 -0.363097 0.246987 -0.067608 0.029485 0.005717 0.026411 1Cu 4dxy -0.108520 0.067385 -0.180922 -0.047473 0.001607 0.066262 1Cu 1f0 0.001079 -0.000532 -0.000382 0.000639 -0.000263 0.000395 1Cu 1f+1 -0.000799 0.000358 0.000265 -0.000163 -0.000864 -0.000395 1Cu 1f-1 -0.000109 0.000007 -0.000208 0.000736 -0.001253 0.000427 1Cu 1f+2 -0.001378 0.000617 -0.000353 0.000449 0.001373 0.000325 1Cu 1f-2 -0.000486 0.000187 0.000808 0.001278 0.000034 -0.001024 1Cu 1f+3 -0.001609 0.000747 -0.000002 -0.001070 -0.000472 0.000097 1Cu 1f-3 -0.000920 0.000387 -0.000484 0.000863 -0.000368 0.000612 2C 1s -0.000143 0.006611 0.000479 0.002280 -0.008994 -0.007461 2C 2s 0.000284 -0.013110 -0.000948 -0.004587 0.017973 0.014935 2C 3s 0.000878 0.022553 0.000322 0.011176 -0.040670 -0.039628 2C 4s -0.008819 0.196746 0.017648 0.054209 -0.187569 -0.082749 2C 5s 0.099976 -0.843839 -0.054996 -0.249905 0.882857 0.849226 2C 1pz -0.001859 0.015555 0.000837 0.004830 -0.018769 -0.015593 2C 1px 0.003065 0.004370 -0.000287 0.001216 -0.005706 -0.004683 2C 1py 0.000311 0.006525 0.000269 0.002765 -0.007074 -0.005623 2C 2pz 0.001387 0.087914 0.020056 0.055595 -0.116276 -0.063995 2C 2px 0.011777 0.000916 -0.031950 0.013719 -0.003333 0.003637 2C 2py 0.003761 0.093317 0.001043 0.009496 -0.130551 -0.075362 2C 3pz 0.016049 -0.195728 0.005766 -0.086754 0.192914 0.185378 2C 3px 0.012552 -0.045412 -0.048294 -0.040387 0.053672 0.045527 2C 3py 0.013692 -0.095978 -0.013334 0.035473 0.096246 0.081787 2C 1dz2 -0.000629 0.003887 -0.001140 0.004086 -0.003327 -0.003015 2C 1dxz 0.001113 0.000126 0.001687 0.000356 0.000472 0.000859 2C 1dyz -0.000265 0.006943 0.000981 0.001551 -0.008475 -0.005505 2C 1dx2y2 -0.000528 0.001339 0.000904 0.004352 -0.002094 -0.003930 2C 1dxy 0.001546 0.003126 0.000470 0.002637 -0.004011 -0.003885 2C 2dz2 0.000344 0.035701 0.014741 0.010707 -0.050010 -0.032626 2C 2dxz 0.001418 0.039345 -0.015152 0.009871 -0.052274 -0.037100 2C 2dyz 0.002286 0.013841 0.000258 0.014032 -0.025510 -0.016393 2C 2dx2y2 0.002396 -0.046987 -0.008949 -0.018940 0.064854 0.049766 2C 2dxy -0.001934 -0.014814 -0.006522 -0.002728 0.020549 0.014427 2C 1f0 0.002389 0.005553 -0.000956 0.003096 -0.006338 -0.004251 2C 1f+1 -0.002359 0.009218 0.001728 0.005364 -0.010902 -0.007433 2C 1f-1 0.000307 0.001693 0.000306 -0.000571 -0.001137 -0.002024 2C 1f+2 -0.001073 -0.003996 0.000114 -0.001523 0.005371 0.003437 2C 1f-2 -0.003129 0.000679 0.001284 -0.000854 0.000012 -0.000601 2C 1f+3 -0.001081 -0.000292 0.000309 0.000055 0.000468 0.000194 2C 1f-3 -0.000167 0.004586 0.000247 0.002010 -0.006049 -0.003605 3C 1s -0.000042 0.006599 0.000272 -0.008985 -0.002313 0.007530 3C 2s 0.000079 -0.013084 -0.000544 0.017953 0.004654 -0.015071 3C 3s -0.001770 0.022358 0.000909 -0.040003 -0.012327 0.039547 3C 4s 0.008842 0.196650 0.007206 -0.190451 -0.049377 0.087137 3C 5s -0.090012 -0.854207 -0.030364 0.874381 0.255836 -0.861195 3C 1pz -0.000610 0.005701 0.000152 -0.006193 -0.002614 0.004978 3C 1px 0.003436 0.003803 0.000758 -0.004040 -0.001403 0.003549 3C 1py 0.000173 -0.015998 -0.000193 0.019346 0.005183 -0.016226 3C 2pz -0.006898 0.082516 -0.010435 -0.117152 -0.004446 0.069234 3C 2px 0.008899 0.056228 0.033137 -0.076508 -0.014266 0.047925 3C 2py 0.006645 -0.079676 -0.000539 0.107880 0.052071 -0.059101 3C 3pz -0.012601 -0.086414 -0.011271 0.086106 -0.036127 -0.075760 3C 3px 0.002129 -0.060604 0.045180 0.048971 0.003803 -0.053255 3C 3py 0.015721 0.199355 0.017309 -0.195031 -0.094835 0.190621 3C 1dz2 -0.000772 -0.003410 -0.000581 0.003809 0.005185 -0.004811 3C 1dxz 0.001207 -0.000168 -0.000129 0.000448 0.002917 -0.001924 3C 1dyz 0.000673 -0.007048 -0.000962 0.009051 0.002014 -0.006580 3C 1dx2y2 0.001053 -0.001966 -0.000593 0.000980 0.001458 -0.000158 3C 1dxy -0.000770 -0.002895 0.001949 0.002669 0.001289 -0.001673 3C 2dz2 0.001470 0.017517 -0.000841 -0.023747 -0.009586 0.021230 3C 2dxz -0.003511 0.030600 0.003671 -0.044019 -0.010956 0.032011 3C 2dyz 0.001363 -0.001946 0.005685 0.007738 0.009231 -0.004302 3C 2dx2y2 0.000133 -0.059603 0.006276 0.082690 0.018260 -0.059260 3C 2dxy -0.001185 -0.023757 -0.020462 0.036170 0.009916 -0.025188 3C 1f0 0.000066 0.001831 -0.000101 -0.003076 -0.001702 0.000978 3C 1f+1 0.000434 0.003222 0.000383 -0.004233 -0.001157 0.002468 3C 1f-1 -0.000878 0.001900 -0.000360 -0.001562 -0.001414 0.001390 3C 1f+2 -0.002906 -0.001286 -0.001045 0.000936 -0.001143 -0.001450 3C 1f-2 0.001358 -0.003939 0.000242 0.004799 0.001698 -0.003515 3C 1f+3 -0.002443 0.005909 -0.001080 -0.006947 -0.002358 0.004820 3C 1f-3 -0.002559 -0.009241 -0.001744 0.011149 0.005252 -0.007632 4C 1s -0.000765 0.024616 0.001887 0.009972 -0.031729 -0.022375 4C 2s 0.001582 -0.052891 -0.004039 -0.021560 0.068622 0.048664 4C 3s -0.006989 0.037969 0.012202 0.022465 -0.059895 -0.062106 4C 4s 0.014547 0.357802 -0.027524 0.104383 -0.415650 -0.264763 4C 5s -0.020315 0.529749 -0.018430 -0.032881 0.060792 0.359901 4C 1pz -0.008798 0.004202 0.010646 0.003687 -0.012971 -0.011880 4C 1px 0.025028 0.000677 -0.029449 -0.001040 -0.004337 -0.002312 4C 1py 0.005334 0.004571 -0.005267 0.006781 -0.009819 -0.009081 4C 2pz -0.155130 0.338951 0.195871 0.118390 -0.377455 -0.248006 4C 2px 0.494183 0.071136 -0.567563 0.023195 -0.125730 -0.077207 4C 2py 0.097044 0.222262 -0.104164 0.063298 -0.270823 -0.172866 4C 3pz 0.060505 -0.463499 -0.088837 -0.177415 0.858097 0.934994 4C 3px 0.023929 -0.092298 0.097119 0.008456 0.140427 0.171042 4C 3py 0.043281 -0.321503 -0.011668 -0.273748 0.544696 0.654213 4C 1dz2 -0.014988 -0.007408 0.016612 -0.010744 0.007287 0.007071 4C 1dxz 0.025468 -0.021338 -0.029119 -0.012773 0.024128 0.019818 4C 1dyz -0.000330 0.014316 0.001017 0.010687 -0.018454 -0.015140 4C 1dx2y2 0.000698 0.035220 0.000334 0.007942 -0.048328 -0.034875 4C 1dxy 0.018727 0.021740 -0.019692 0.007470 -0.029785 -0.021931 4C 2dz2 -0.106836 -0.120929 0.120073 -0.010334 0.182300 0.099277 4C 2dxz 0.181857 -0.131765 -0.225545 -0.035910 0.160379 0.081112 4C 2dyz -0.004234 -0.058880 -0.001050 -0.051312 0.086775 0.069765 4C 2dx2y2 0.012586 0.194149 -0.004342 0.101321 -0.230551 -0.121237 4C 2dxy 0.140198 0.068790 -0.167102 0.025918 -0.090710 -0.037511 4C 1f0 -0.002259 -0.005729 0.000631 0.001219 0.007113 -0.000140 4C 1f+1 0.004871 -0.014971 -0.004280 -0.006726 0.016476 0.003750 4C 1f-1 -0.011855 0.005724 0.013393 0.004092 -0.007447 -0.007512 4C 1f+2 -0.014501 0.010166 0.016914 0.007841 -0.008866 -0.000164 4C 1f-2 0.018877 0.002992 -0.018590 0.006071 -0.004161 -0.003390 4C 1f+3 -0.011671 0.002969 0.014888 -0.003299 -0.004857 -0.001037 4C 1f-3 -0.020115 -0.014610 0.021632 -0.002285 0.019835 0.005976 5C 1s 0.000284 0.024480 0.001061 -0.031815 -0.009703 0.022691 5C 2s -0.000566 -0.052597 -0.002267 0.068803 0.021000 -0.049341 5C 3s 0.004228 0.038611 0.007517 -0.063788 -0.017282 0.065428 5C 4s -0.010974 0.350215 -0.018580 -0.393736 -0.125965 0.254357 5C 5s 0.025798 0.524554 -0.008902 0.071217 0.020890 -0.356683 5C 1pz -0.007241 0.003978 -0.008948 -0.008587 -0.006820 0.008198 5C 1px 0.025547 0.002283 0.030548 -0.005464 -0.000726 0.004880 5C 1py 0.005364 -0.004032 0.005367 0.013575 0.003124 -0.011974 5C 2pz -0.162558 0.194680 -0.178780 -0.235999 -0.070849 0.155216 5C 2px 0.487399 0.131023 0.565334 -0.130780 0.001251 0.081341 5C 2py 0.098961 -0.334581 0.106429 0.390071 0.127680 -0.259686 5C 3pz -0.032482 -0.292453 0.008713 0.475454 0.255922 -0.585079 5C 3px -0.008372 -0.186962 -0.119543 0.340619 0.115856 -0.375253 5C 3py 0.048996 0.470692 0.003388 -0.835007 -0.163115 0.934106 5C 1dz2 -0.008313 -0.024666 -0.009822 0.034989 0.001028 -0.024627 5C 1dxz 0.012588 -0.020497 0.013660 0.028796 0.005324 -0.020986 5C 1dyz 0.011592 -0.023138 0.012041 0.029904 0.015029 -0.024229 5C 1dx2y2 0.015911 0.028246 0.018531 -0.033839 -0.015900 0.026938 5C 1dxy -0.024461 0.006038 -0.027143 -0.007390 -0.004913 0.005812 5C 2dz2 -0.066123 -0.081638 -0.081993 0.079471 0.062472 -0.037062 5C 2dxz 0.094662 -0.133457 0.107264 0.162663 0.078608 -0.091130 5C 2dyz 0.085648 0.008111 0.105310 -0.018797 -0.021338 0.034939 5C 2dx2y2 0.109021 0.208364 0.138982 -0.273183 -0.045828 0.144041 5C 2dxy -0.175995 0.093750 -0.207148 -0.135139 -0.051267 0.082240 5C 1f0 0.014287 -0.011393 0.015863 0.016071 0.004366 -0.008240 5C 1f+1 -0.014823 -0.011910 -0.016765 0.014516 0.000539 -0.003788 5C 1f-1 0.009998 0.000687 0.010515 0.001500 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0.048391 0.044617 0.057523 0.028893 0.042521 31O 2dyz 0.021731 0.044366 0.025650 0.051496 0.020514 0.043105 31O 2dx2y2 -0.013316 -0.003856 -0.013113 0.001003 -0.002736 0.003361 31O 2dxy -0.051374 -0.056368 -0.053418 -0.074828 -0.020200 -0.050040 31O 1f0 0.003813 0.009905 0.002106 0.012401 0.004017 0.008759 31O 1f+1 0.002312 0.000167 0.002100 -0.000641 0.001960 -0.000206 31O 1f-1 -0.000756 0.002309 -0.001032 0.003555 0.001264 0.002322 31O 1f+2 -0.003283 -0.001389 -0.005269 -0.001329 -0.001130 -0.001676 31O 1f-2 -0.006358 -0.012495 -0.008017 -0.017341 -0.006643 -0.012220 31O 1f+3 0.003502 0.001948 0.004677 0.003717 0.000312 0.001991 31O 1f-3 -0.007603 -0.007160 -0.008089 -0.008594 -0.002371 -0.006482 32O 1s 0.480542 -0.266625 -0.002790 0.023506 -0.022581 0.001530 32O 2s -0.595223 0.331284 0.003471 -0.029344 0.028216 -0.001918 32O 3s 0.629877 -0.357700 -0.003891 0.035370 -0.035524 0.002759 32O 4s -0.842810 0.485501 0.006105 -0.053173 0.055872 -0.005106 32O 5s 0.698760 -0.405567 -0.006290 0.011950 -0.004587 -0.001247 32O 1pz -0.001823 0.001564 -0.000264 -0.000608 -0.003736 0.000792 32O 1px 0.006226 -0.005309 0.000290 -0.001861 -0.000129 -0.000083 32O 1py 0.006534 -0.003755 -0.000445 0.003313 -0.001825 0.000343 32O 2pz 0.000485 -0.002647 -0.006089 0.001708 0.016530 -0.004526 32O 2px -0.011298 0.014544 -0.003645 0.010563 -0.004160 0.000586 32O 2py -0.048083 0.026598 0.001990 -0.015712 0.012987 -0.002259 32O 3pz -0.053723 0.027780 -0.066016 0.002207 -0.000465 0.031415 32O 3px 0.155356 -0.087270 -0.018459 -0.003586 -0.003643 0.007196 32O 3py 0.032811 -0.023272 -0.002249 -0.013995 0.014267 -0.000112 32O 1dz2 0.002144 -0.001140 0.000858 0.000812 0.000891 -0.000809 32O 1dxz 0.001805 -0.000856 -0.000749 -0.000137 -0.002580 0.000199 32O 1dyz 0.001170 -0.000710 0.003160 -0.000750 0.000711 -0.002777 32O 1dx2y2 -0.001877 0.001141 -0.000368 -0.000867 -0.000265 -0.000065 32O 1dxy -0.003271 0.002249 0.001269 0.001921 -0.000106 -0.001208 32O 2dz2 -0.020439 0.010524 -0.005017 -0.004913 0.001229 0.001899 32O 2dxz -0.014296 0.007069 0.005240 -0.001956 0.010019 -0.001199 32O 2dyz -0.007630 0.004210 -0.013223 0.002674 0.000427 0.006923 32O 2dx2y2 0.003441 -0.001870 0.002187 0.002481 0.000628 0.000025 32O 2dxy 0.021116 -0.012252 -0.005456 -0.003871 -0.001912 0.003560 32O 1f0 -0.009350 0.004942 -0.000226 -0.001212 0.000993 -0.000308 32O 1f+1 0.005543 -0.002878 -0.001199 0.000338 -0.002097 0.000580 32O 1f-1 -0.010428 0.005424 -0.000781 -0.000804 0.001657 -0.000035 32O 1f+2 0.006681 -0.003376 0.001251 0.001089 -0.000071 -0.000780 32O 1f-2 -0.005161 0.002722 0.000774 -0.000352 0.000503 0.000083 32O 1f+3 0.002331 -0.000831 -0.000869 -0.000263 -0.001058 0.000561 32O 1f-3 0.004081 -0.002110 -0.000166 0.001336 -0.000392 -0.000235 33O 1s 0.441320 0.466176 -0.535760 -0.219314 0.631638 -0.484062 33O 2s -0.546580 -0.579215 0.666145 0.273350 -0.787302 0.603998 33O 3s 0.589973 0.634914 -0.741401 -0.306245 0.881582 -0.676589 33O 4s -0.888006 -0.924179 1.143187 0.463027 -1.319745 1.001126 33O 5s 0.319421 0.422875 -0.514398 -0.333914 0.894337 -0.982256 33O 1pz 0.012466 0.019847 -0.012274 -0.007558 0.021932 -0.014829 33O 1px -0.019698 -0.024156 0.022286 0.010065 -0.031010 0.018557 33O 1py -0.000403 0.002034 0.001037 0.000443 0.000718 -0.001321 33O 2pz -0.115274 -0.135723 0.123263 0.048871 -0.147080 0.084855 33O 2px 0.168863 0.154175 -0.193725 -0.063235 0.186843 -0.103420 33O 2py -0.002127 -0.019057 -0.001823 0.002245 -0.012528 0.008139 33O 3pz -0.084316 -0.167437 0.118845 0.064687 -0.219046 0.118704 33O 3px 0.039092 -0.009382 -0.112460 0.040957 -0.139427 0.129906 33O 3py -0.032761 -0.108822 0.022292 0.085412 -0.190795 0.132032 33O 1dz2 0.000394 0.002369 -0.000583 0.000210 0.003275 -0.003304 33O 1dxz -0.007639 -0.010359 0.008610 0.003241 -0.012672 0.011115 33O 1dyz -0.002363 0.001695 0.003003 -0.000928 0.000036 -0.002134 33O 1dx2y2 0.002836 0.005034 -0.003769 -0.002410 0.004735 -0.005275 33O 1dxy -0.003320 -0.002218 0.003250 0.003387 -0.003474 0.002640 33O 2dz2 -0.002969 -0.016906 0.006146 -0.000864 -0.025052 0.018765 33O 2dxz 0.061783 0.073011 -0.070663 -0.025514 0.086578 -0.060843 33O 2dyz 0.004609 -0.012641 -0.003741 0.009574 -0.009757 0.012686 33O 2dx2y2 -0.034885 -0.036963 0.040282 0.015052 -0.037507 0.027650 33O 2dxy 0.011894 0.013714 -0.012525 -0.016912 0.018841 -0.014363 33O 1f0 0.004632 0.004754 -0.005143 -0.001656 0.005211 -0.004237 33O 1f+1 0.005468 0.007990 -0.006857 -0.002061 0.011307 -0.007161 33O 1f-1 0.001500 -0.004099 -0.003703 0.002086 -0.005152 0.003200 33O 1f+2 -0.008167 -0.011776 0.010776 0.005370 -0.014768 0.010919 33O 1f-2 -0.000419 0.003195 -0.001507 -0.002962 0.005278 -0.003520 33O 1f+3 -0.003562 -0.006945 0.003681 0.002594 -0.008127 0.006183 33O 1f-3 0.003359 0.000166 -0.003020 -0.001361 -0.000701 0.000536 34O 1s -0.437722 0.465702 -0.523972 0.659301 0.174762 0.488912 34O 2s 0.542119 -0.578621 0.651480 -0.821737 -0.217819 -0.610042 34O 3s -0.585347 0.634295 -0.725152 0.919999 0.243189 0.683273 34O 4s 0.881824 -0.923805 1.119146 -1.379704 -0.359890 -1.010840 34O 5s -0.307168 0.425809 -0.504666 0.942494 0.248103 0.990036 34O 1pz 0.003574 -0.001999 0.004585 -0.003925 -0.001893 -0.001918 34O 1px -0.022785 0.030684 -0.024155 0.038638 0.010606 0.023547 34O 1py 0.001551 -0.005931 0.000270 -0.004317 -0.001626 -0.004493 34O 2pz -0.024389 0.007195 -0.030880 0.017886 0.005823 0.009043 34O 2px 0.201334 -0.200757 0.221492 -0.242926 -0.062977 -0.132721 34O 2py -0.020889 0.045919 -0.015104 0.039909 0.011760 0.026472 34O 3pz 0.026793 -0.098705 0.000542 -0.182752 -0.080552 -0.131276 34O 3px 0.079229 -0.079714 0.156258 -0.011692 0.009647 0.041054 34O 3py -0.051932 0.152622 -0.047440 0.274003 0.069639 0.171964 34O 1dz2 0.002795 -0.005842 0.002840 -0.006146 -0.002478 -0.006310 34O 1dxz -0.000212 0.000352 -0.000343 0.000166 0.002593 0.000849 34O 1dyz -0.004063 0.000312 -0.004050 0.002834 0.000271 -0.000044 34O 1dx2y2 -0.006932 0.008980 -0.008430 0.010925 0.003156 0.009866 34O 1dxy 0.002838 -0.005237 0.002690 -0.007199 -0.000671 -0.006429 34O 2dz2 -0.031741 0.042314 -0.035222 0.048605 0.014028 0.035188 34O 2dxz -0.006123 -0.001009 -0.004955 -0.000281 -0.013786 -0.004709 34O 2dyz 0.012246 -0.000208 0.010740 -0.007664 0.001377 0.000348 34O 2dx2y2 0.059560 -0.064046 0.067848 -0.074827 -0.022851 -0.052344 34O 2dxy -0.019858 0.036744 -0.022846 0.050513 0.006871 0.036467 34O 1f0 -0.000104 -0.000611 0.001895 -0.001884 0.000988 -0.001508 34O 1f+1 -0.006043 0.010947 -0.007100 0.014077 0.004584 0.010062 34O 1f-1 0.000275 -0.002261 0.001447 -0.003526 -0.001757 -0.002487 34O 1f+2 -0.000851 0.002701 0.000925 0.002801 -0.000353 0.002101 34O 1f-2 0.003679 0.002882 0.004617 0.004135 0.001971 0.002752 34O 1f+3 -0.008527 0.010260 -0.010434 0.012518 0.003929 0.009324 34O 1f-3 0.004383 -0.007335 0.005480 -0.011082 -0.001697 -0.006751 35O 1s -0.424639 0.486141 0.447299 -0.195801 0.698422 -0.503934 35O 2s 0.525947 -0.604034 -0.556190 0.244049 -0.870576 0.628817 35O 3s -0.569634 0.662739 0.621950 -0.273429 0.977037 -0.705979 35O 4s 0.864080 -0.966936 -0.967397 0.409769 -1.470154 1.047232 35O 5s -0.253257 0.443586 0.333386 -0.269038 0.947087 -0.959752 35O 1pz 0.001051 0.002952 -0.002941 -0.000434 0.000403 -0.001871 35O 1px -0.021553 0.029706 0.019477 -0.011183 0.038017 -0.023169 35O 1py -0.007239 0.012870 0.005845 -0.003867 0.015205 -0.009854 35O 2pz -0.000125 -0.027062 0.009536 0.005087 -0.016849 0.013995 35O 2px 0.192261 -0.193153 -0.193288 0.068113 -0.245994 0.136769 35O 2py 0.073488 -0.090077 -0.070543 0.028720 -0.105798 0.060351 35O 3pz 0.041713 -0.155949 0.005876 0.083281 -0.297521 0.181273 35O 3px 0.065905 -0.037147 -0.165694 -0.021100 -0.002099 -0.062547 35O 3py 0.059464 -0.121415 -0.055268 0.069078 -0.178324 0.092163 35O 1dz2 0.005441 -0.005841 -0.005800 0.002115 -0.008696 0.006415 35O 1dxz -0.003174 0.003516 0.002971 -0.000589 0.006048 -0.004665 35O 1dyz 0.002740 0.001094 -0.002018 0.000666 -0.000010 -0.002245 35O 1dx2y2 -0.002977 0.005347 0.003187 -0.000194 0.007032 -0.005835 35O 1dxy -0.004065 0.008199 0.004878 -0.004686 0.009760 -0.009881 35O 2dz2 -0.039943 0.040872 0.041166 -0.016076 0.054274 -0.035155 35O 2dxz 0.012549 -0.023278 -0.012509 0.003964 -0.037576 0.026570 35O 2dyz -0.005958 -0.010715 0.002226 0.001325 -0.010847 0.013368 35O 2dx2y2 0.038198 -0.041650 -0.039446 0.004248 -0.054142 0.033746 35O 2dxy 0.042698 -0.060203 -0.046543 0.029730 -0.073658 0.055464 35O 1f0 -0.001360 0.002545 0.001402 0.000168 0.004694 -0.002514 35O 1f+1 -0.007730 0.008173 0.007919 -0.002442 0.010252 -0.007296 35O 1f-1 -0.002606 0.002900 0.005338 -0.001774 0.004918 -0.003439 35O 1f+2 0.003316 0.000286 -0.004765 -0.000205 -0.000427 -0.000041 35O 1f-2 -0.000942 -0.004914 0.001976 0.002325 -0.007440 0.004626 35O 1f+3 -0.001742 0.003679 0.002470 0.000346 0.005529 -0.003893 35O 1f-3 -0.007515 0.014328 0.007486 -0.006322 0.018866 -0.013264 0 1 2 3 4 5 -322.84720 -322.84720 -38.71929 -38.71927 -33.89813 -33.89813 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.243021 0.967759 0.238015 -0.212259 -0.000096 -0.000042 0Cu 2s 0.001636 0.006537 -0.774833 0.690885 0.000242 0.000174 0Cu 3s -0.000676 -0.002544 -0.031283 0.027582 -0.000215 0.000106 0Cu 4s 0.000595 0.002054 0.013538 -0.011379 0.000490 -0.000272 0Cu 5s -0.000671 -0.002658 -0.013860 0.012185 -0.001095 0.000066 0Cu 6s -0.000060 0.000095 0.000004 -0.000698 0.002819 0.001015 0Cu 1pz 0.000001 0.000001 -0.000070 0.000070 -0.254977 -0.144853 0Cu 1px -0.000004 -0.000003 0.000188 -0.000191 0.804947 0.457395 0Cu 1py -0.000001 -0.000001 0.000013 -0.000016 0.170598 0.097113 0Cu 2pz -0.000006 -0.000003 -0.000041 -0.000004 -0.006429 -0.003643 0Cu 2px 0.000018 0.000011 0.000141 0.000002 0.020275 0.011495 0Cu 2py 0.000004 0.000006 0.000044 -0.000015 0.004281 0.002439 0Cu 3pz 0.000018 0.000008 0.000126 0.000020 0.001902 0.001023 0Cu 3px -0.000057 -0.000033 -0.000435 -0.000028 -0.005939 -0.003207 0Cu 3py -0.000013 -0.000017 -0.000136 0.000044 -0.001204 -0.000674 0Cu 1dz2 0.000003 -0.000004 0.000011 0.000020 0.000018 -0.000001 0Cu 1dxz 0.000004 -0.000005 0.000017 0.000023 0.000021 -0.000003 0Cu 1dyz 0.000001 -0.000001 0.000002 0.000006 0.000005 0.000000 0Cu 1dx2y2 -0.000005 0.000007 -0.000026 -0.000033 -0.000033 0.000004 0Cu 1dxy -0.000002 0.000004 -0.000006 -0.000020 -0.000017 -0.000000 0Cu 2dz2 -0.000011 0.000020 0.000006 -0.000135 -0.000037 0.000041 0Cu 2dxz -0.000014 0.000024 -0.000003 -0.000162 -0.000035 0.000064 0Cu 2dyz -0.000003 0.000006 0.000005 -0.000041 -0.000013 0.000008 0Cu 2dx2y2 0.000020 -0.000035 0.000002 0.000240 0.000064 -0.000090 0Cu 2dxy 0.000008 -0.000020 -0.000023 0.000128 0.000046 -0.000026 0Cu 3dz2 0.000027 -0.000099 -0.000189 0.000617 0.000180 -0.000219 0Cu 3dxz 0.000035 -0.000122 -0.000219 0.000762 0.000204 -0.000320 0Cu 3dyz 0.000008 -0.000029 -0.000055 0.000182 0.000054 -0.000051 0Cu 3dx2y2 -0.000051 0.000180 0.000325 -0.001125 -0.000332 0.000465 0Cu 3dxy -0.000019 0.000089 0.000201 -0.000537 -0.000178 0.000167 0Cu 4pz -0.000083 -0.000037 -0.000599 -0.000125 -0.002152 -0.000735 0Cu 4px 0.000274 0.000167 0.002141 0.000159 0.006344 0.002178 0Cu 4py 0.000060 0.000075 0.000619 -0.000176 0.000975 0.000416 0Cu 4dz2 -0.000079 -0.000208 -0.001165 0.000833 -0.000028 -0.000742 0Cu 4dxz -0.000113 -0.000308 -0.001700 0.001243 -0.000213 -0.001233 0Cu 4dyz -0.000018 -0.000037 -0.000232 0.000136 0.000090 -0.000054 0Cu 4dx2y2 0.000178 0.000521 0.002812 -0.002156 0.000084 0.001743 0Cu 4dxy 0.000074 0.000241 0.001282 -0.001048 -0.000621 0.000185 0Cu 1f0 0.000001 -0.000001 -0.000000 0.000007 0.000001 -0.000009 0Cu 1f+1 -0.000000 0.000001 0.000001 -0.000006 -0.000002 0.000008 0Cu 1f-1 -0.000000 0.000000 0.000001 -0.000002 -0.000003 0.000001 0Cu 1f+2 -0.000001 0.000001 0.000001 -0.000010 -0.000003 0.000011 0Cu 1f-2 -0.000000 0.000001 0.000001 -0.000004 -0.000002 0.000005 0Cu 1f+3 -0.000001 0.000002 0.000002 -0.000011 -0.000003 0.000013 0Cu 1f-3 -0.000001 0.000001 -0.000000 -0.000006 -0.000001 0.000010 1Cu 1s -0.967758 0.243025 -0.212241 -0.238032 0.000061 -0.000086 1Cu 2s -0.006535 0.001646 0.690939 0.774785 -0.000120 0.000275 1Cu 3s 0.002562 -0.000606 0.027931 0.030971 0.000239 -0.000019 1Cu 4s -0.002091 0.000446 -0.012151 -0.012849 -0.000559 0.000016 1Cu 5s 0.002658 -0.000663 0.012380 0.013671 0.000969 -0.000502 1Cu 6s -0.000055 0.000097 0.000071 -0.000688 -0.001898 0.002315 1Cu 1pz 0.000001 0.000001 -0.000063 -0.000079 -0.144741 0.254647 1Cu 1px -0.000005 -0.000002 0.000166 0.000212 0.457490 -0.805042 1Cu 1py -0.000002 -0.000000 0.000012 0.000018 0.096805 -0.170659 1Cu 2pz -0.000005 -0.000004 -0.000042 -0.000001 -0.003654 0.006413 1Cu 2px 0.000018 0.000011 0.000141 0.000014 0.011536 -0.020255 1Cu 2py 0.000007 0.000001 0.000041 0.000020 0.002428 -0.004284 1Cu 3pz 0.000015 0.000012 0.000127 -0.000006 0.001110 -0.001852 1Cu 3px -0.000056 -0.000035 -0.000436 -0.000021 -0.003460 0.005795 1Cu 3py -0.000021 -0.000004 -0.000130 -0.000058 -0.000690 0.001196 1Cu 1dz2 0.000002 -0.000004 -0.000013 0.000019 -0.000016 0.000008 1Cu 1dxz 0.000002 -0.000005 -0.000020 0.000021 -0.000020 0.000008 1Cu 1dyz 0.000001 -0.000001 -0.000003 0.000006 -0.000005 0.000003 1Cu 1dx2y2 -0.000004 0.000008 0.000029 -0.000030 0.000031 -0.000014 1Cu 1dxy -0.000003 0.000004 0.000008 -0.000019 0.000014 -0.000009 1Cu 2dz2 -0.000013 0.000019 0.000009 -0.000136 0.000053 0.000015 1Cu 2dxz -0.000014 0.000023 0.000022 -0.000161 0.000063 0.000038 1Cu 2dyz -0.000005 0.000006 -0.000001 -0.000043 0.000017 -0.000001 1Cu 2dx2y2 0.000021 -0.000035 -0.000030 0.000238 -0.000101 -0.000045 1Cu 2dxy 0.000014 -0.000016 0.000007 0.000129 -0.000052 0.000001 1Cu 3dz2 0.000076 -0.000071 0.000120 0.000637 -0.000271 -0.000092 1Cu 3dxz 0.000091 -0.000088 0.000129 0.000781 -0.000338 -0.000172 1Cu 3dyz 0.000023 -0.000021 0.000039 0.000192 -0.000079 -0.000011 1Cu 3dx2y2 -0.000135 0.000130 -0.000193 -0.001154 0.000524 0.000228 1Cu 3dxy -0.000069 0.000059 -0.000135 -0.000553 0.000235 0.000055 1Cu 4pz -0.000071 -0.000056 -0.000606 0.000061 -0.001477 0.001742 1Cu 4px 0.000276 0.000163 0.002147 0.000081 0.004333 -0.005113 1Cu 4py 0.000094 0.000018 0.000596 0.000242 0.000626 -0.000864 1Cu 4dz2 0.000220 -0.000030 0.001055 0.000968 -0.000354 -0.000643 1Cu 4dxz 0.000327 -0.000046 0.001554 0.001438 -0.000448 -0.001170 1Cu 4dyz 0.000035 -0.000003 0.000174 0.000150 -0.000091 -0.000001 1Cu 4dx2y2 -0.000546 0.000090 -0.002559 -0.002480 0.000823 0.001532 1Cu 4dxy -0.000250 0.000048 -0.001172 -0.001197 0.000629 -0.000153 1Cu 1f0 -0.000001 0.000001 0.000000 -0.000007 0.000006 0.000007 1Cu 1f+1 0.000001 -0.000001 -0.000000 0.000006 -0.000005 -0.000006 1Cu 1f-1 0.000000 -0.000000 0.000001 0.000002 -0.000003 0.000001 1Cu 1f+2 0.000001 -0.000001 0.000000 0.000010 -0.000008 -0.000008 1Cu 1f-2 0.000000 -0.000001 0.000000 0.000004 -0.000004 -0.000003 1Cu 1f+3 0.000001 -0.000001 0.000000 0.000012 -0.000010 -0.000009 1Cu 1f-3 0.000000 -0.000001 -0.000001 0.000006 -0.000006 -0.000008 2C 1s 0.000000 -0.000000 -0.000000 0.000001 -0.000001 -0.000003 2C 2s -0.000000 0.000001 0.000002 -0.000004 0.000004 0.000010 2C 3s -0.000023 0.000030 -0.000011 -0.000271 0.000115 0.000410 2C 4s 0.000148 -0.000209 0.000022 0.001819 -0.000773 -0.002741 2C 5s 0.000074 -0.000206 -0.000377 0.001103 0.000938 0.000910 2C 1pz -0.000000 0.000001 0.000001 -0.000009 0.000011 0.000043 2C 1px -0.000001 -0.000002 -0.000012 0.000007 -0.000000 0.000012 2C 1py -0.000003 0.000004 -0.000001 -0.000029 0.000004 0.000023 2C 2pz 0.000062 -0.000079 0.000044 0.000727 -0.000478 -0.001592 2C 2px 0.000002 -0.000005 -0.000020 0.000051 -0.000016 -0.000353 2C 2py 0.000054 -0.000084 -0.000019 0.000692 -0.000247 -0.000961 2C 3pz 0.000045 -0.000088 -0.000087 0.000593 0.000112 0.000019 2C 3px 0.000024 -0.000043 -0.000024 0.000316 0.000250 0.000017 2C 3py -0.000007 0.000011 -0.000000 -0.000131 0.000089 -0.000122 2C 1dz2 0.000003 -0.000002 0.000013 0.000022 -0.000014 -0.000026 2C 1dxz -0.000002 -0.000002 -0.000020 0.000003 0.000004 -0.000016 2C 1dyz 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0.000001 0.000002 -0.000001 -0.000003 3C 2s -0.000001 0.000001 -0.000002 -0.000006 0.000002 0.000010 3C 3s -0.000016 0.000033 0.000038 -0.000264 0.000121 0.000408 3C 4s 0.000121 -0.000227 -0.000181 0.001817 -0.000789 -0.002731 3C 5s 0.000142 -0.000123 0.000372 0.000907 -0.000310 0.001186 3C 1pz -0.000002 0.000004 0.000004 -0.000026 0.000010 0.000017 3C 1px -0.000002 0.000001 -0.000007 -0.000016 0.000001 0.000016 3C 1py -0.000000 -0.000001 -0.000005 0.000005 -0.000013 -0.000043 3C 2pz 0.000046 -0.000074 -0.000024 0.000604 -0.000279 -0.000834 3C 2px 0.000024 -0.000051 -0.000068 0.000390 -0.000082 -0.000605 3C 2py -0.000045 0.000088 0.000078 -0.000715 0.000439 0.001591 3C 3pz -0.000003 0.000013 0.000039 -0.000122 -0.000143 -0.000040 3C 3px -0.000004 0.000007 0.000009 -0.000076 0.000131 -0.000123 3C 3py -0.000056 0.000078 -0.000029 -0.000576 0.000183 -0.000106 3C 1dz2 -0.000002 0.000002 0.000001 -0.000019 -0.000001 0.000003 3C 1dxz 0.000000 -0.000001 -0.000002 0.000004 -0.000000 -0.000018 3C 1dyz -0.000005 0.000005 -0.000005 -0.000045 0.000013 0.000032 3C 1dx2y2 -0.000002 0.000001 -0.000007 -0.000015 0.000012 0.000028 3C 1dxy 0.000001 0.000004 0.000023 -0.000019 -0.000002 0.000025 3C 2dz2 0.000006 0.000002 0.000037 0.000002 -0.000021 0.000146 3C 2dxz 0.000004 -0.000017 -0.000038 0.000111 0.000010 -0.000195 3C 2dyz 0.000001 0.000011 0.000045 -0.000085 0.000166 0.000506 3C 2dx2y2 -0.000024 0.000041 0.000018 -0.000320 0.000163 0.000315 3C 2dxy -0.000014 0.000013 -0.000025 -0.000139 0.000002 0.000364 3C 1f0 -0.000003 0.000006 0.000007 -0.000041 0.000010 0.000037 3C 1f+1 -0.000000 -0.000000 -0.000002 -0.000001 -0.000012 -0.000019 3C 1f-1 0.000002 -0.000000 0.000006 0.000007 0.000013 -0.000002 3C 1f+2 -0.000004 0.000007 0.000005 -0.000051 0.000047 0.000053 3C 1f-2 -0.000003 0.000003 -0.000004 -0.000031 -0.000005 0.000063 3C 1f+3 0.000003 -0.000005 -0.000004 0.000039 0.000016 -0.000076 3C 1f-3 -0.000001 0.000003 0.000007 -0.000021 0.000043 0.000027 4C 1s -0.000000 0.000001 0.000000 -0.000001 -0.000001 -0.000002 4C 2s 0.000001 -0.000002 -0.000001 0.000004 0.000004 0.000008 4C 3s 0.000001 0.000006 0.000022 0.000068 -0.000010 -0.000110 4C 4s 0.000036 -0.000084 -0.000082 0.000182 -0.000340 -0.000379 4C 5s -0.000126 0.000251 0.000247 -0.001777 -0.000601 -0.001130 4C 1pz -0.000011 0.000010 -0.000020 -0.000092 0.000004 0.000114 4C 1px 0.000009 0.000009 0.000073 -0.000015 0.000086 0.000002 4C 1py -0.000002 0.000008 0.000017 -0.000050 0.000042 0.000065 4C 2pz 0.000173 -0.000109 0.000499 0.001247 -0.000346 -0.002138 4C 2px -0.000198 -0.000165 -0.001572 0.000174 -0.001078 -0.000255 4C 2py 0.000021 -0.000123 -0.000319 0.000754 -0.000646 -0.001335 4C 3pz 0.000084 -0.000321 -0.000748 0.001871 0.001022 -0.000013 4C 3px 0.000228 0.000093 0.001574 0.000295 -0.001362 0.000225 4C 3py 0.000154 -0.000186 0.000139 0.001461 0.000078 0.000170 4C 1dz2 -0.000000 0.000002 0.000004 -0.000005 0.000024 -0.000042 4C 1dxz -0.000002 0.000003 -0.000001 -0.000021 -0.000067 -0.000004 4C 1dyz 0.000001 -0.000000 0.000004 0.000011 -0.000021 -0.000074 4C 1dx2y2 0.000003 -0.000005 -0.000003 0.000032 -0.000003 0.000015 4C 1dxy 0.000000 -0.000003 -0.000009 0.000017 -0.000051 -0.000004 4C 2dz2 0.000032 0.000059 0.000381 -0.000213 0.000186 0.000760 4C 2dxz -0.000095 -0.000040 -0.000649 -0.000111 0.000229 0.000482 4C 2dyz -0.000029 0.000037 -0.000015 -0.000356 0.000261 0.000922 4C 2dx2y2 0.000005 -0.000020 -0.000044 0.000091 -0.000167 -0.000620 4C 2dxy -0.000065 -0.000034 -0.000465 -0.000084 0.000024 -0.000016 4C 1f0 0.000002 -0.000005 0.000001 0.000039 0.000050 -0.000023 4C 1f+1 0.000003 -0.000008 -0.000019 0.000057 -0.000048 0.000006 4C 1f-1 0.000013 -0.000006 0.000045 0.000081 -0.000005 -0.000081 4C 1f+2 0.000003 0.000016 0.000062 -0.000079 -0.000026 0.000029 4C 1f-2 -0.000007 -0.000008 -0.000066 0.000018 -0.000073 -0.000019 4C 1f+3 0.000007 0.000005 0.000044 -0.000001 -0.000052 -0.000004 4C 1f-3 0.000014 0.000001 0.000073 0.000049 -0.000002 0.000010 5C 1s -0.000000 0.000000 0.000000 -0.000001 -0.000000 -0.000002 5C 2s 0.000001 -0.000001 -0.000000 0.000003 0.000001 0.000008 5C 3s -0.000008 -0.000006 -0.000068 0.000099 -0.000012 -0.000111 5C 4s 0.000079 -0.000024 0.000351 0.000019 -0.000133 -0.000414 5C 5s -0.000195 0.000294 0.000009 -0.002262 -0.000120 -0.001276 5C 1pz -0.000008 0.000005 -0.000020 -0.000055 -0.000004 0.000066 5C 1px 0.000007 0.000010 0.000069 -0.000024 0.000094 0.000015 5C 1py 0.000009 -0.000010 0.000011 0.000085 -0.000010 -0.000115 5C 2pz 0.000129 -0.000059 0.000446 0.000798 -0.000041 -0.001317 5C 2px -0.000183 -0.000158 -0.001464 0.000201 -0.001185 -0.000456 5C 2py -0.000139 0.000126 -0.000262 -0.001211 0.000357 0.002169 5C 3pz 0.000020 -0.000176 -0.000518 0.000927 0.000197 0.000032 5C 3px 0.000295 0.000049 0.001796 0.000755 -0.001631 0.000670 5C 3py -0.000095 0.000227 0.000286 -0.001403 0.000102 -0.000131 5C 1dz2 -0.000002 0.000002 -0.000003 -0.000016 0.000029 0.000001 5C 1dxz -0.000002 0.000003 -0.000002 -0.000016 -0.000035 -0.000004 5C 1dyz -0.000002 0.000003 -0.000002 -0.000028 -0.000013 0.000074 5C 1dx2y2 0.000003 -0.000004 -0.000000 0.000025 -0.000027 0.000046 5C 1dxy 0.000002 -0.000001 0.000006 0.000008 0.000066 0.000021 5C 2dz2 0.000030 0.000009 0.000190 0.000095 -0.000016 0.000041 5C 2dxz -0.000059 -0.000008 -0.000340 -0.000163 0.000172 0.000497 5C 2dyz -0.000019 -0.000062 -0.000331 0.000323 -0.000157 -0.000724 5C 2dx2y2 -0.000032 -0.000051 -0.000351 0.000141 -0.000247 -0.000916 5C 2dxy 0.000099 0.000014 0.000575 0.000297 -0.000228 -0.000641 5C 1f0 -0.000010 -0.000000 -0.000046 -0.000031 0.000032 0.000048 5C 1f+1 0.000011 -0.000001 0.000047 0.000048 -0.000001 0.000012 5C 1f-1 -0.000005 -0.000001 -0.000035 -0.000013 -0.000027 0.000011 5C 1f+2 -0.000002 0.000007 0.000006 -0.000046 -0.000043 0.000073 5C 1f-2 0.000009 0.000017 0.000103 -0.000067 0.000034 0.000025 5C 1f+3 0.000011 -0.000008 0.000018 0.000092 -0.000062 -0.000013 5C 1f-3 -0.000005 0.000006 -0.000010 -0.000058 -0.000062 0.000029 6C 1s -0.000000 0.000000 0.000000 -0.000001 -0.000001 -0.000002 6C 2s 0.000001 -0.000001 -0.000000 0.000003 0.000003 0.000008 6C 3s 0.000009 0.000004 0.000056 0.000107 -0.000053 -0.000103 6C 4s -0.000018 -0.000081 -0.000360 -0.000029 -0.000070 -0.000419 6C 5s -0.000174 0.000305 0.000194 -0.002247 -0.000531 -0.001168 6C 1pz 0.000001 -0.000009 -0.000026 0.000053 -0.000037 -0.000055 6C 1px 0.000012 0.000002 0.000066 0.000032 0.000073 -0.000061 6C 1py -0.000004 0.000013 0.000021 -0.000083 0.000050 0.000104 6C 2pz 0.000010 0.000142 0.000540 -0.000740 0.000632 0.001151 6C 2px -0.000224 -0.000086 -0.001423 -0.000363 -0.000784 0.001004 6C 2py 0.000043 -0.000183 -0.000417 0.001170 -0.000800 -0.002045 6C 3pz -0.000141 0.000104 -0.000374 -0.000983 0.000126 -0.000135 6C 3px 0.000187 0.000237 0.001890 -0.000531 -0.001763 0.000259 6C 3py 0.000149 -0.000195 0.000076 0.001428 0.000192 0.000069 6C 1dz2 -0.000001 0.000003 0.000005 -0.000016 -0.000025 0.000016 6C 1dxz -0.000001 0.000003 0.000003 -0.000016 0.000027 -0.000021 6C 1dyz -0.000001 0.000003 0.000006 -0.000027 0.000049 0.000057 6C 1dx2y2 0.000002 -0.000004 -0.000003 0.000025 0.000048 0.000026 6C 1dxy 0.000000 -0.000002 -0.000007 0.000008 -0.000046 0.000053 6C 2dz2 -0.000022 -0.000022 -0.000196 0.000073 0.000033 0.000028 6C 2dxz 0.000035 0.000049 0.000361 -0.000123 0.000105 0.000513 6C 2dyz 0.000063 -0.000012 0.000287 0.000358 -0.000241 -0.000703 6C 2dx2y2 0.000059 0.000004 0.000328 0.000178 -0.000255 -0.000913 6C 2dxy -0.000060 -0.000081 -0.000608 0.000228 -0.000132 -0.000668 6C 1f0 -0.000005 -0.000008 -0.000050 0.000025 0.000003 -0.000058 6C 1f+1 0.000004 0.000010 0.000052 -0.000042 -0.000006 -0.000009 6C 1f-1 -0.000004 -0.000004 -0.000036 0.000009 -0.000028 0.000005 6C 1f+2 0.000005 -0.000005 -0.000000 0.000047 -0.000074 -0.000040 6C 1f-2 0.000019 -0.000001 0.000095 0.000078 0.000016 -0.000039 6C 1f+3 -0.000002 0.000014 0.000029 -0.000089 -0.000046 0.000043 6C 1f-3 0.000003 -0.000007 -0.000016 0.000057 -0.000069 0.000007 7C 1s -0.000000 0.000001 -0.000000 -0.000001 -0.000000 -0.000002 7C 2s 0.000001 -0.000001 0.000000 0.000004 0.000001 0.000009 7C 3s -0.000006 0.000001 -0.000032 0.000066 -0.000039 -0.000104 7C 4s 0.000062 -0.000067 0.000108 0.000186 0.000051 -0.000478 7C 5s -0.000162 0.000231 -0.000044 -0.001800 -0.000069 -0.001279 7C 1pz 0.000004 -0.000014 -0.000028 0.000089 -0.000055 -0.000100 7C 1px 0.000012 0.000003 0.000071 0.000024 0.000072 -0.000046 7C 1py 0.000006 -0.000005 0.000012 0.000052 0.000003 -0.000078 7C 2pz -0.000018 0.000201 0.000608 -0.001174 0.000804 0.002014 7C 2px -0.000240 -0.000095 -0.001541 -0.000366 -0.000795 0.000762 7C 2py -0.000102 0.000075 -0.000254 -0.000787 0.000129 0.001473 7C 3pz -0.000256 0.000219 -0.000621 -0.001957 0.000938 -0.000538 7C 3px 0.000189 0.000154 0.001586 -0.000101 -0.001274 0.000514 7C 3py -0.000098 0.000219 0.000253 -0.001434 0.000011 -0.000196 7C 1dz2 -0.000001 0.000001 -0.000002 -0.000006 -0.000042 -0.000024 7C 1dxz -0.000001 0.000003 0.000004 -0.000021 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2dx2y2 0.000003 -0.000011 -0.000030 0.000071 -0.000073 0.000034 35O 2dxy -0.000029 0.000008 -0.000111 -0.000136 0.000053 0.000036 35O 1f0 0.000000 0.000001 0.000001 -0.000004 0.000007 -0.000017 35O 1f+1 0.000005 -0.000002 0.000016 0.000026 -0.000001 -0.000003 35O 1f-1 0.000008 -0.000001 0.000036 0.000033 0.000004 -0.000014 35O 1f+2 -0.000004 0.000002 -0.000014 -0.000021 0.000002 0.000017 35O 1f-2 0.000004 -0.000003 0.000012 0.000028 -0.000015 0.000014 35O 1f+3 0.000003 -0.000001 0.000013 0.000011 0.000002 0.000006 35O 1f-3 0.000003 -0.000000 0.000012 0.000008 0.000014 -0.000015 6 7 8 9 10 11 -33.89502 -33.89501 -33.89499 -33.89498 -19.07878 -19.07876 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000005 0.000005 -0.000005 -0.000002 -0.000002 0.000001 0Cu 2s -0.000027 -0.000023 0.000023 0.000009 -0.000008 0.000006 0Cu 3s -0.000033 -0.000023 0.000019 0.000005 -0.000042 0.000028 0Cu 4s 0.000080 0.000051 -0.000044 -0.000011 0.000116 -0.000086 0Cu 5s -0.000732 -0.000035 0.000262 -0.000067 0.002234 0.001722 0Cu 6s 0.000608 0.000490 -0.000235 -0.000087 -0.000611 -0.000010 0Cu 1pz -0.144960 -0.115944 -0.863817 -0.339307 -0.000000 -0.000002 0Cu 1px -0.194820 -0.168750 -0.224635 -0.087459 0.000002 0.000005 0Cu 1py 0.701837 0.623212 -0.230855 -0.094752 0.000001 -0.000001 0Cu 2pz -0.003632 -0.002887 -0.021618 -0.008449 0.000002 0.000008 0Cu 2px -0.004882 -0.004219 -0.005615 -0.002172 -0.000010 -0.000021 0Cu 2py 0.017566 0.015544 -0.005774 -0.002355 -0.000004 0.000003 0Cu 3pz 0.001034 0.000766 0.006075 0.002233 -0.000006 -0.000034 0Cu 3px 0.001388 0.001168 0.001560 0.000559 0.000029 0.000093 0Cu 3py -0.004955 -0.004206 0.001614 0.000610 0.000013 -0.000007 0Cu 1dz2 -0.000007 0.000000 -0.000028 0.000001 -0.000003 -0.000005 0Cu 1dxz 0.000007 0.000000 0.000044 -0.000005 -0.000002 -0.000008 0Cu 1dyz 0.000021 0.000005 0.000007 -0.000002 -0.000001 -0.000001 0Cu 1dx2y2 0.000022 0.000003 0.000012 0.000001 0.000002 0.000010 0Cu 1dxy -0.000050 -0.000016 0.000019 -0.000004 0.000003 0.000004 0Cu 2dz2 0.000019 -0.000008 0.000089 -0.000018 0.000013 0.000020 0Cu 2dxz -0.000027 0.000001 -0.000141 0.000041 0.000010 0.000029 0Cu 2dyz -0.000071 -0.000008 -0.000030 0.000010 0.000006 0.000003 0Cu 2dx2y2 -0.000078 -0.000000 -0.000040 0.000001 -0.000014 -0.000039 0Cu 2dxy 0.000169 0.000029 -0.000065 0.000022 -0.000015 -0.000013 0Cu 3dz2 -0.000053 0.000026 -0.000229 0.000065 -0.000099 0.000083 0Cu 3dxz 0.000074 -0.000011 0.000382 -0.000150 -0.000101 0.000124 0Cu 3dyz 0.000212 0.000006 0.000126 -0.000048 -0.000040 0.000025 0Cu 3dx2y2 0.000219 -0.000019 0.000118 -0.000013 0.000146 -0.000192 0Cu 3dxy -0.000468 -0.000044 0.000192 -0.000084 0.000091 -0.000069 0Cu 4pz -0.001097 -0.000476 -0.005952 -0.001328 0.000278 0.000465 0Cu 4px -0.001290 -0.000994 -0.001527 -0.000239 -0.000907 -0.001450 0Cu 4py 0.005097 0.003219 -0.001537 -0.000313 -0.000204 -0.000239 0Cu 4dz2 -0.000333 -0.000109 -0.000959 -0.000104 -0.000597 0.002672 0Cu 4dxz -0.000064 -0.000083 0.000841 -0.000199 -0.000783 0.003548 0Cu 4dyz -0.000246 -0.000421 -0.001640 -0.000734 -0.000162 0.000699 0Cu 4dx2y2 0.000788 0.000319 -0.000159 -0.000170 0.001199 -0.004918 0Cu 4dxy -0.000532 0.000123 -0.000559 -0.000403 0.000532 -0.001560 0Cu 1f0 -0.000043 -0.000045 -0.000028 -0.000014 0.000000 -0.000007 0Cu 1f+1 -0.000009 -0.000011 -0.000023 -0.000013 -0.000000 0.000005 0Cu 1f-1 -0.000033 -0.000035 0.000069 0.000034 0.000000 0.000000 0Cu 1f+2 -0.000032 -0.000033 -0.000040 -0.000018 -0.000001 0.000009 0Cu 1f-2 -0.000029 -0.000029 0.000013 0.000007 -0.000000 0.000002 0Cu 1f+3 0.000010 0.000009 0.000023 0.000011 -0.000001 0.000011 0Cu 1f-3 0.000014 0.000017 -0.000013 -0.000008 -0.000000 0.000004 1Cu 1s 0.000004 -0.000005 -0.000002 0.000006 0.000002 -0.000002 1Cu 2s -0.000022 0.000023 0.000011 -0.000026 0.000006 -0.000007 1Cu 3s -0.000029 0.000025 0.000010 -0.000020 0.000032 -0.000040 1Cu 4s 0.000071 -0.000057 -0.000025 0.000045 -0.000096 0.000109 1Cu 5s -0.000718 0.000108 0.000224 -0.000182 0.001550 0.002353 1Cu 6s 0.000533 -0.000547 -0.000122 0.000276 0.000042 -0.000609 1Cu 1pz 0.164784 -0.191885 0.331842 -0.849631 0.000002 0.000001 1Cu 1px 0.181167 -0.206193 0.078490 -0.206892 -0.000005 -0.000002 1Cu 1py -0.608474 0.687128 0.124679 -0.292146 0.000001 -0.000001 1Cu 2pz 0.004127 -0.004789 0.008337 -0.021234 -0.000008 -0.000003 1Cu 2px 0.004539 -0.005157 0.001972 -0.005160 0.000020 0.000012 1Cu 2py -0.015237 0.017144 0.003125 -0.007296 -0.000004 0.000004 1Cu 3pz -0.001171 0.001307 -0.002450 0.005872 0.000034 0.000009 1Cu 3px -0.001290 0.001432 -0.000582 0.001400 -0.000090 -0.000036 1Cu 3py 0.004323 -0.004658 -0.000897 0.002005 0.000008 -0.000012 1Cu 1dz2 -0.000007 0.000003 -0.000020 0.000019 -0.000005 -0.000003 1Cu 1dxz 0.000008 -0.000005 0.000034 -0.000028 -0.000007 -0.000002 1Cu 1dyz 0.000020 -0.000009 0.000006 -0.000002 -0.000001 -0.000001 1Cu 1dx2y2 0.000022 -0.000007 0.000008 -0.000008 0.000010 0.000003 1Cu 1dxy -0.000047 0.000020 0.000016 -0.000015 0.000003 0.000003 1Cu 2dz2 0.000021 -0.000003 0.000074 -0.000052 0.000018 0.000015 1Cu 2dxz -0.000027 0.000016 -0.000126 0.000073 0.000028 0.000013 1Cu 2dyz -0.000069 0.000019 -0.000029 0.000011 0.000003 0.000006 1Cu 2dx2y2 -0.000079 0.000014 -0.000030 0.000024 -0.000037 -0.000017 1Cu 2dxy 0.000164 -0.000044 -0.000059 0.000043 -0.000013 -0.000016 1Cu 3dz2 -0.000058 0.000005 -0.000205 0.000121 0.000092 -0.000091 1Cu 3dxz 0.000074 -0.000035 0.000370 -0.000170 0.000133 -0.000092 1Cu 3dyz 0.000208 -0.000041 0.000126 -0.000047 0.000030 -0.000035 1Cu 3dx2y2 0.000222 -0.000020 0.000096 -0.000067 -0.000203 0.000131 1Cu 3dxy -0.000459 0.000084 0.000186 -0.000110 -0.000076 0.000087 1Cu 4pz 0.001219 -0.001049 0.003048 -0.005162 -0.000442 -0.000313 1Cu 4px 0.001193 -0.001250 0.000802 -0.001161 0.001375 0.001017 1Cu 4py -0.004598 0.003693 0.000981 -0.001715 0.000221 0.000222 1Cu 4dz2 -0.000331 0.000217 -0.000575 0.000746 0.002735 -0.000391 1Cu 4dxz -0.000062 0.000025 0.000719 -0.000478 0.003606 -0.000506 1Cu 4dyz -0.000243 0.000528 -0.000548 0.001670 0.000784 -0.000116 1Cu 4dx2y2 0.000739 -0.000418 0.000016 0.000267 -0.004993 0.000811 1Cu 4dxy -0.000565 -0.000034 -0.000104 0.000652 -0.001581 0.000408 1Cu 1f0 0.000038 -0.000052 0.000006 -0.000026 0.000007 0.000000 1Cu 1f+1 0.000009 -0.000014 0.000005 -0.000024 -0.000005 -0.000000 1Cu 1f-1 0.000025 -0.000034 -0.000024 0.000077 -0.000000 -0.000000 1Cu 1f+2 0.000029 -0.000039 0.000012 -0.000039 -0.000009 -0.000000 1Cu 1f-2 0.000024 -0.000031 -0.000005 0.000017 -0.000002 -0.000000 1Cu 1f+3 -0.000010 0.000012 -0.000007 0.000023 -0.000011 0.000000 1Cu 1f-3 -0.000011 0.000018 0.000004 -0.000017 -0.000004 -0.000000 2C 1s -0.000000 0.000000 0.000001 0.000003 -0.000000 -0.000000 2C 2s 0.000001 -0.000003 -0.000003 -0.000011 0.000002 0.000002 2C 3s -0.000003 0.000226 -0.000186 -0.000473 0.000027 -0.000002 2C 4s 0.000015 -0.001255 0.001107 0.002937 -0.000260 -0.000194 2C 5s 0.000352 0.001950 -0.000555 -0.004852 0.000701 0.000106 2C 1pz -0.000004 0.000015 -0.000024 -0.000037 -0.000010 0.000001 2C 1px 0.000002 0.000000 0.000011 -0.000016 0.000012 -0.000010 2C 1py 0.000002 0.000020 -0.000002 -0.000019 0.000000 -0.000003 2C 2pz 0.000075 -0.000644 0.000503 0.001499 -0.000062 -0.000211 2C 2px -0.000100 -0.000138 0.000159 0.000330 -0.000045 0.000036 2C 2py -0.000030 -0.000389 0.000306 0.000911 -0.000098 -0.000144 2C 3pz -0.000108 0.000485 0.000091 -0.000869 0.000382 0.000003 2C 3px 0.000339 0.000115 -0.000319 -0.000040 -0.000477 0.000461 2C 3py 0.000122 -0.000115 -0.000141 -0.000811 -0.000036 0.000093 2C 1dz2 0.000008 -0.000033 -0.000010 0.000032 -0.000016 0.000003 2C 1dxz -0.000010 -0.000009 0.000027 0.000003 0.000017 -0.000017 2C 1dyz -0.000001 -0.000010 0.000022 0.000051 -0.000002 -0.000008 2C 1dx2y2 -0.000008 -0.000016 -0.000000 -0.000021 0.000007 0.000003 2C 1dxy 0.000000 -0.000012 0.000012 0.000006 0.000008 -0.000006 2C 2dz2 -0.000032 -0.000064 0.000195 0.000361 0.000053 -0.000104 2C 2dxz 0.000047 -0.000035 -0.000048 0.000184 -0.000133 0.000053 2C 2dyz -0.000006 -0.000290 0.000160 0.000522 -0.000013 -0.000055 2C 2dx2y2 0.000002 0.000127 -0.000029 -0.000070 0.000024 0.000040 2C 2dxy 0.000058 -0.000045 -0.000034 0.000141 -0.000090 0.000061 2C 1f0 -0.000010 0.000000 0.000029 0.000018 0.000009 -0.000014 2C 1f+1 0.000012 -0.000010 -0.000009 0.000025 -0.000016 -0.000000 2C 1f-1 -0.000002 -0.000040 0.000040 0.000101 -0.000003 -0.000001 2C 1f+2 0.000005 0.000027 -0.000020 -0.000040 -0.000003 0.000010 2C 1f-2 0.000003 -0.000014 -0.000002 0.000050 -0.000014 0.000012 2C 1f+3 -0.000002 -0.000006 -0.000004 0.000011 -0.000003 0.000002 2C 1f-3 -0.000003 -0.000009 0.000010 0.000003 -0.000004 -0.000002 3C 1s 0.000000 0.000003 0.000000 -0.000001 -0.000001 -0.000001 3C 2s -0.000001 -0.000010 -0.000001 0.000003 0.000003 0.000003 3C 3s -0.000044 -0.000514 -0.000089 -0.000204 -0.000002 0.000022 3C 4s 0.000290 0.003151 0.000548 0.001149 -0.000197 -0.000265 3C 5s -0.000999 -0.004577 -0.002043 -0.001469 0.000289 0.000776 3C 1pz -0.000008 -0.000017 -0.000003 -0.000018 -0.000004 0.000000 3C 1px 0.000016 -0.000012 -0.000007 -0.000006 0.000009 -0.000014 3C 1py 0.000006 0.000045 0.000002 0.000012 0.000005 0.000002 3C 2pz 0.000109 0.000864 0.000115 0.000350 -0.000115 -0.000086 3C 2px 0.000113 0.000513 0.000207 0.000148 -0.000134 -0.000003 3C 2py -0.000176 -0.001586 -0.000291 -0.000592 0.000180 0.000114 3C 3pz -0.000121 -0.000718 -0.000016 0.000085 0.000150 -0.000100 3C 3px -0.000443 -0.000340 -0.000443 0.000196 -0.000430 0.000546 3C 3py 0.000150 0.000723 0.000409 0.000430 -0.000286 -0.000175 3C 1dz2 -0.000001 -0.000003 -0.000010 -0.000027 -0.000000 0.000003 3C 1dxz 0.000009 0.000022 -0.000006 -0.000008 0.000001 -0.000005 3C 1dyz 0.000005 -0.000049 -0.000002 -0.000012 0.000011 -0.000004 3C 1dx2y2 0.000007 -0.000027 -0.000006 -0.000022 0.000015 -0.000002 3C 1dxy -0.000033 -0.000026 -0.000017 -0.000005 -0.000011 0.000023 3C 2dz2 0.000006 -0.000197 0.000030 0.000017 0.000036 -0.000039 3C 2dxz -0.000033 0.000150 0.000024 0.000142 -0.000087 0.000039 3C 2dyz -0.000106 -0.000480 -0.000157 -0.000216 0.000008 0.000064 3C 2dx2y2 -0.000109 -0.000340 -0.000072 -0.000055 -0.000009 0.000101 3C 2dxy 0.000069 -0.000309 -0.000027 -0.000139 0.000132 -0.000087 3C 1f0 -0.000012 -0.000064 -0.000016 -0.000014 -0.000001 0.000000 3C 1f+1 0.000001 0.000001 0.000005 0.000004 0.000000 -0.000004 3C 1f-1 -0.000010 0.000001 -0.000007 -0.000010 -0.000003 -0.000002 3C 1f+2 -0.000020 -0.000078 -0.000017 -0.000020 -0.000013 0.000014 3C 1f-2 0.000007 -0.000052 -0.000013 -0.000028 0.000009 -0.000001 3C 1f+3 -0.000016 0.000063 -0.000000 0.000027 -0.000017 0.000006 3C 1f-3 -0.000022 -0.000020 -0.000009 -0.000004 -0.000000 0.000017 4C 1s 0.000000 -0.000004 0.000005 0.000012 -0.000003 -0.000002 4C 2s -0.000000 0.000017 -0.000019 -0.000051 0.000015 0.000011 4C 3s -0.000000 -0.000496 0.000350 0.001288 -0.000099 0.000072 4C 4s 0.000013 0.002248 -0.001209 -0.005414 0.000036 -0.000739 4C 5s 0.000395 -0.000137 0.001232 0.000093 -0.001891 -0.002060 4C 1pz 0.000004 0.000029 -0.000024 -0.000064 -0.000008 0.000011 4C 1px 0.000002 0.000008 -0.000018 -0.000022 0.000016 0.000001 4C 1py -0.000002 0.000014 -0.000023 -0.000045 0.000002 -0.000005 4C 2pz 0.000019 -0.000386 0.000247 0.000952 -0.000167 -0.000331 4C 2px -0.000157 -0.000185 0.000910 0.000376 0.000069 -0.000296 4C 2py -0.000024 -0.000269 0.000504 0.000673 -0.000064 -0.000253 4C 3pz 0.000430 0.000500 0.000176 -0.003409 -0.000828 0.000162 4C 3px -0.000099 0.000030 0.000552 -0.000332 0.002219 -0.001973 4C 3py 0.000237 0.001345 0.000518 -0.001780 0.000343 -0.000682 4C 1dz2 -0.000003 -0.000006 -0.000008 0.000049 -0.000017 0.000002 4C 1dxz 0.000010 -0.000004 0.000034 0.000023 0.000004 -0.000019 4C 1dyz 0.000010 -0.000026 0.000021 0.000074 0.000001 -0.000008 4C 1dx2y2 0.000009 0.000021 0.000001 -0.000038 0.000007 0.000002 4C 1dxy -0.000025 -0.000003 0.000018 0.000007 0.000011 -0.000019 4C 2dz2 0.000084 0.000169 -0.000334 -0.000347 0.000154 0.000176 4C 2dxz -0.000190 -0.000108 0.000374 0.000120 0.000039 0.000244 4C 2dyz -0.000051 0.000380 -0.000305 -0.001001 0.000043 0.000090 4C 2dx2y2 -0.000031 0.000104 -0.000044 -0.000318 -0.000126 -0.000319 4C 2dxy 0.000017 0.000156 0.000223 -0.000505 -0.000083 -0.000066 4C 1f0 0.000046 -0.000049 -0.000052 0.000100 -0.000014 0.000023 4C 1f+1 -0.000050 -0.000072 0.000100 0.000104 0.000016 0.000019 4C 1f-1 -0.000002 -0.000035 -0.000005 0.000094 -0.000015 0.000003 4C 1f+2 -0.000025 0.000049 -0.000007 -0.000166 0.000002 -0.000022 4C 1f-2 -0.000020 -0.000002 0.000118 -0.000011 0.000021 -0.000023 4C 1f+3 -0.000001 -0.000007 0.000068 -0.000058 0.000006 -0.000005 4C 1f-3 0.000004 -0.000019 0.000034 0.000101 0.000000 0.000037 5C 1s 0.000001 0.000013 0.000002 0.000004 -0.000002 -0.000003 5C 2s -0.000005 -0.000054 -0.000009 -0.000015 0.000011 0.000016 5C 3s 0.000213 0.001316 0.000307 0.000345 0.000042 -0.000105 5C 4s -0.001054 -0.005430 -0.001474 -0.001391 -0.000563 0.000064 5C 5s -0.000205 0.000603 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0.000205 -0.000243 0.000455 0.001001 -0.000437 -0.000468 33O 3py 0.000038 -0.000190 -0.000860 -0.000153 -0.000412 0.000638 33O 1dz2 0.000025 0.000010 0.000059 0.000015 -0.000003 -0.000003 33O 1dxz 0.000025 0.000006 0.000014 0.000017 -0.000003 0.000025 33O 1dyz -0.000033 -0.000031 0.000044 0.000034 -0.000006 -0.000007 33O 1dx2y2 0.000041 0.000018 -0.000007 -0.000000 0.000000 -0.000017 33O 1dxy 0.000002 -0.000003 -0.000002 0.000023 -0.000003 -0.000000 33O 2dz2 -0.000089 -0.000062 -0.000151 -0.000012 0.000027 0.000017 33O 2dxz -0.000101 -0.000083 0.000027 0.000094 -0.000019 -0.000105 33O 2dyz 0.000073 0.000081 -0.000045 -0.000065 0.000032 0.000024 33O 2dx2y2 -0.000134 -0.000016 -0.000026 -0.000128 0.000006 0.000067 33O 2dxy -0.000010 -0.000004 0.000050 -0.000083 0.000001 -0.000003 33O 1f0 0.000029 0.000008 0.000000 0.000009 0.000001 -0.000000 33O 1f+1 -0.000004 0.000001 0.000031 0.000004 -0.000004 0.000003 33O 1f-1 -0.000004 -0.000005 0.000028 0.000013 -0.000005 0.000004 33O 1f+2 0.000022 0.000018 -0.000008 -0.000019 0.000003 -0.000003 33O 1f-2 0.000002 -0.000005 0.000035 0.000004 -0.000003 0.000005 33O 1f+3 -0.000008 -0.000003 0.000017 -0.000008 -0.000003 0.000002 33O 1f-3 -0.000007 -0.000005 0.000008 -0.000006 -0.000004 0.000001 34O 1s -0.000000 0.000003 0.000000 0.000002 -0.000027 0.000001 34O 2s 0.000002 -0.000017 -0.000001 -0.000008 -0.000020 0.000002 34O 3s 0.000041 0.000145 0.000026 0.000067 -0.000148 -0.000006 34O 4s 0.000043 -0.000573 -0.000049 -0.000266 0.000451 0.000047 34O 5s -0.002136 -0.001132 -0.000869 0.000049 -0.000771 0.000607 34O 1pz -0.000037 -0.000013 0.000021 -0.000019 0.000002 -0.000012 34O 1px 0.000043 0.000024 0.000028 -0.000005 0.000037 -0.000002 34O 1py 0.000005 0.000018 0.000031 -0.000011 -0.000011 0.000012 34O 2pz 0.000221 -0.000010 -0.000050 0.000011 -0.000020 0.000073 34O 2px -0.000197 -0.000564 -0.000198 -0.000124 -0.000148 0.000104 34O 2py -0.000131 0.000157 -0.000114 0.000089 0.000067 -0.000107 34O 3pz 0.000606 -0.000218 0.000022 0.000349 0.000495 -0.000376 34O 3px 0.000248 -0.001314 0.000029 -0.000825 0.000844 0.000185 34O 3py -0.000889 0.000573 -0.000271 0.000705 -0.000948 0.000437 34O 1dz2 0.000020 -0.000016 -0.000031 0.000038 0.000016 0.000001 34O 1dxz -0.000023 0.000011 -0.000014 0.000020 0.000003 -0.000000 34O 1dyz 0.000012 -0.000052 0.000011 -0.000040 0.000004 0.000008 34O 1dx2y2 0.000025 -0.000039 -0.000020 0.000019 -0.000022 0.000001 34O 1dxy 0.000037 -0.000028 0.000009 -0.000007 0.000009 0.000003 34O 2dz2 -0.000038 0.000123 0.000127 -0.000111 -0.000059 -0.000018 34O 2dxz 0.000088 0.000035 0.000046 -0.000047 -0.000005 0.000011 34O 2dyz 0.000040 0.000088 -0.000022 0.000104 -0.000013 -0.000027 34O 2dx2y2 -0.000071 -0.000063 0.000034 -0.000132 0.000084 0.000015 34O 2dxy -0.000102 0.000075 -0.000036 0.000017 -0.000037 -0.000033 34O 1f0 0.000002 -0.000020 0.000001 -0.000004 -0.000003 -0.000000 34O 1f+1 0.000002 0.000008 -0.000004 0.000012 0.000002 0.000000 34O 1f-1 0.000005 -0.000007 0.000020 -0.000029 -0.000002 0.000001 34O 1f+2 0.000038 -0.000022 0.000001 -0.000004 -0.000004 0.000005 34O 1f-2 0.000007 -0.000011 0.000011 -0.000013 -0.000003 0.000004 34O 1f+3 0.000001 0.000019 0.000012 -0.000001 0.000002 -0.000001 34O 1f-3 0.000030 -0.000018 0.000002 0.000000 -0.000004 0.000005 35O 1s 0.000001 -0.000001 0.000001 0.000002 -0.000041 0.000002 35O 2s -0.000003 0.000007 -0.000005 -0.000009 -0.000030 0.000002 35O 3s 0.000006 -0.000055 0.000100 0.000032 -0.000259 0.000008 35O 4s -0.000091 0.000187 -0.000122 -0.000266 0.000838 -0.000024 35O 5s 0.001139 0.000346 -0.003307 0.000472 -0.000384 0.000312 35O 1pz 0.000029 0.000005 -0.000020 -0.000018 0.000010 -0.000015 35O 1px -0.000009 -0.000007 0.000060 0.000003 0.000026 0.000005 35O 1py -0.000037 0.000006 -0.000009 0.000000 0.000025 -0.000010 35O 2pz -0.000123 0.000011 0.000112 -0.000119 -0.000045 0.000102 35O 2px 0.000097 0.000133 -0.000473 -0.000226 0.000018 0.000013 35O 2py 0.000120 0.000083 -0.000041 -0.000186 -0.000058 0.000077 35O 3pz -0.000589 0.000453 0.000912 -0.000707 0.000987 -0.000598 35O 3px -0.000177 0.000698 -0.000777 -0.000083 0.000925 0.000155 35O 3py 0.000012 -0.000132 0.000295 -0.000686 0.001175 -0.000323 35O 1dz2 -0.000042 0.000016 -0.000008 0.000057 0.000011 -0.000004 35O 1dxz -0.000006 0.000015 -0.000030 0.000017 -0.000005 0.000003 35O 1dyz 0.000031 -0.000034 0.000001 0.000054 -0.000002 -0.000006 35O 1dx2y2 -0.000029 0.000022 0.000008 -0.000017 -0.000016 -0.000001 35O 1dxy -0.000004 0.000002 -0.000013 0.000004 -0.000019 -0.000000 35O 2dz2 0.000140 -0.000102 0.000058 -0.000091 -0.000076 0.000011 35O 2dxz 0.000005 -0.000063 0.000122 -0.000031 0.000041 0.000005 35O 2dyz -0.000085 0.000089 -0.000047 -0.000066 0.000018 0.000029 35O 2dx2y2 0.000105 -0.000032 -0.000113 -0.000024 0.000089 0.000001 35O 2dxy 0.000042 0.000019 -0.000023 -0.000033 0.000123 0.000009 35O 1f0 -0.000010 0.000013 -0.000022 0.000019 -0.000000 -0.000003 35O 1f+1 -0.000015 0.000003 0.000012 -0.000002 -0.000004 -0.000000 35O 1f-1 0.000000 -0.000006 -0.000012 0.000039 0.000002 -0.000003 35O 1f+2 -0.000029 0.000015 0.000016 -0.000018 -0.000003 0.000006 35O 1f-2 -0.000012 0.000004 0.000012 -0.000003 0.000002 0.000001 35O 1f+3 0.000004 -0.000006 0.000023 -0.000005 0.000002 0.000003 35O 1f-3 0.000004 -0.000008 0.000008 0.000001 -0.000006 0.000000 12 13 14 15 16 17 -19.05430 -19.05413 -19.05412 -19.05407 -19.05397 -19.05393 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000003 0.000000 -0.000003 0.000000 0.000003 -0.000001 0Cu 2s 0.000010 -0.000004 -0.000011 0.000006 0.000010 -0.000007 0Cu 3s 0.000062 -0.000001 -0.000061 0.000017 0.000060 -0.000019 0Cu 4s -0.000151 0.000008 0.000152 -0.000048 -0.000145 0.000052 0Cu 5s 0.001012 0.000645 -0.000785 -0.000349 0.000931 0.000343 0Cu 6s 0.000170 -0.000193 -0.000093 -0.000108 0.000107 0.000034 0Cu 1pz 0.000003 -0.000006 0.000002 -0.000002 0.000000 -0.000001 0Cu 1px 0.000002 -0.000001 -0.000002 0.000001 0.000003 -0.000001 0Cu 1py 0.000002 -0.000003 0.000000 -0.000003 -0.000003 0.000004 0Cu 2pz -0.000014 0.000020 -0.000012 0.000004 -0.000002 -0.000001 0Cu 2px -0.000011 0.000003 0.000008 -0.000004 -0.000015 0.000004 0Cu 2py -0.000009 0.000011 -0.000003 0.000009 0.000012 -0.000012 0Cu 3pz 0.000045 0.000003 0.000045 0.000049 0.000006 0.000045 0Cu 3px 0.000021 -0.000002 -0.000012 0.000029 0.000032 0.000008 0Cu 3py 0.000023 0.000009 0.000017 0.000016 -0.000035 -0.000026 0Cu 1dz2 0.000004 -0.000005 -0.000009 0.000006 -0.000004 0.000003 0Cu 1dxz 0.000003 0.000002 0.000002 0.000002 0.000004 -0.000004 0Cu 1dyz 0.000011 -0.000007 -0.000013 0.000010 -0.000009 0.000011 0Cu 1dx2y2 -0.000001 0.000002 0.000002 -0.000003 -0.000003 0.000005 0Cu 1dxy 0.000006 -0.000000 -0.000001 0.000006 -0.000008 0.000002 0Cu 2dz2 -0.000023 0.000048 0.000044 -0.000043 0.000013 -0.000012 0Cu 2dxz -0.000012 -0.000005 -0.000001 -0.000023 -0.000018 0.000026 0Cu 2dyz -0.000049 0.000066 0.000061 -0.000078 0.000039 -0.000077 0Cu 2dx2y2 0.000008 -0.000019 -0.000016 0.000026 0.000018 -0.000049 0Cu 2dxy -0.000019 0.000002 0.000007 -0.000034 0.000030 -0.000024 0Cu 3dz2 0.000171 -0.000053 -0.000163 0.000041 -0.000014 0.000001 0Cu 3dxz 0.000045 0.000065 -0.000079 0.000051 0.000092 -0.000028 0Cu 3dyz 0.000259 -0.000025 -0.000239 0.000081 -0.000209 0.000096 0Cu 3dx2y2 -0.000092 0.000010 0.000107 -0.000045 -0.000174 0.000077 0Cu 3dxy 0.000032 0.000041 -0.000045 0.000066 -0.000117 -0.000010 0Cu 4pz -0.000760 0.001093 -0.000452 0.000846 -0.000388 0.000413 0Cu 4px -0.000079 0.000315 -0.000131 -0.000016 -0.000209 0.000466 0Cu 4py -0.000434 0.000789 -0.000248 0.000638 0.000697 -0.000883 0Cu 4dz2 -0.000294 0.000502 0.000242 -0.000996 0.000259 -0.000476 0Cu 4dxz 0.000159 0.000639 0.000165 0.000112 0.000020 0.000674 0Cu 4dyz -0.000733 0.000913 0.000853 -0.001703 0.000732 -0.001355 0Cu 4dx2y2 -0.000107 -0.000507 0.000047 0.000321 0.000118 -0.000526 0Cu 4dxy -0.000282 0.000447 0.000456 -0.000323 0.000140 -0.000907 0Cu 1f0 -0.000001 -0.000003 -0.000003 0.000003 0.000004 0.000002 0Cu 1f+1 -0.000003 0.000002 -0.000002 -0.000003 -0.000002 0.000001 0Cu 1f-1 -0.000007 -0.000004 -0.000007 -0.000003 0.000002 0.000002 0Cu 1f+2 0.000004 0.000002 0.000007 0.000001 0.000003 0.000006 0Cu 1f-2 -0.000002 0.000002 -0.000001 -0.000005 0.000005 -0.000000 0Cu 1f+3 -0.000002 0.000001 0.000000 -0.000003 -0.000006 0.000001 0Cu 1f-3 -0.000003 0.000000 -0.000001 0.000000 0.000003 0.000004 1Cu 1s -0.000000 0.000003 0.000001 -0.000003 -0.000001 0.000003 1Cu 2s -0.000006 0.000008 0.000009 -0.000010 -0.000007 0.000009 1Cu 3s -0.000016 0.000057 0.000033 -0.000060 -0.000021 0.000058 1Cu 4s 0.000044 -0.000136 -0.000086 0.000146 0.000058 -0.000142 1Cu 5s 0.000442 0.001069 -0.000080 -0.000925 0.000304 0.000944 1Cu 6s -0.000207 0.000186 -0.000070 -0.000049 0.000018 0.000116 1Cu 1pz 0.000005 -0.000004 0.000002 -0.000004 0.000001 -0.000000 1Cu 1px 0.000001 -0.000002 -0.000001 0.000002 0.000002 -0.000003 1Cu 1py 0.000003 -0.000003 0.000003 -0.000001 -0.000004 0.000002 1Cu 2pz -0.000017 0.000015 -0.000002 0.000016 0.000001 0.000002 1Cu 2px -0.000004 0.000010 0.000007 -0.000007 -0.000005 0.000014 1Cu 2py -0.000011 0.000011 -0.000008 0.000005 0.000013 -0.000011 1Cu 3pz -0.000012 -0.000034 -0.000056 -0.000046 -0.000044 -0.000009 1Cu 3px 0.000004 -0.000014 -0.000032 0.000011 -0.000006 -0.000032 1Cu 3py -0.000011 -0.000020 -0.000019 -0.000015 0.000024 0.000036 1Cu 1dz2 -0.000007 0.000003 0.000007 -0.000008 0.000003 -0.000004 1Cu 1dxz 0.000002 0.000003 0.000002 0.000002 -0.000004 0.000004 1Cu 1dyz -0.000010 0.000009 0.000013 -0.000010 0.000011 -0.000008 1Cu 1dx2y2 0.000002 -0.000000 -0.000003 0.000001 0.000006 -0.000002 1Cu 1dxy -0.000001 0.000004 0.000007 -0.000001 0.000003 -0.000007 1Cu 2dz2 0.000057 -0.000012 -0.000048 0.000032 -0.000013 0.000012 1Cu 2dxz -0.000004 -0.000007 -0.000025 -0.000001 0.000027 -0.000017 1Cu 2dyz 0.000077 -0.000030 -0.000088 0.000043 -0.000080 0.000035 1Cu 2dx2y2 -0.000022 0.000002 0.000028 -0.000010 -0.000050 0.000016 1Cu 2dxy 0.000003 -0.000012 -0.000037 0.000005 -0.000026 0.000029 1Cu 3dz2 -0.000089 0.000157 0.000082 -0.000147 0.000002 -0.000014 1Cu 3dxz 0.000044 0.000032 0.000064 -0.000090 -0.000033 0.000091 1Cu 3dyz -0.000078 0.000234 0.000144 -0.000225 0.000106 -0.000202 1Cu 3dx2y2 0.000035 -0.000079 -0.000067 0.000099 0.000086 -0.000171 1Cu 3dxy 0.000031 0.000018 0.000071 -0.000050 -0.000005 -0.000117 1Cu 4pz -0.000981 0.000920 -0.000689 0.000647 -0.000433 0.000371 1Cu 4px -0.000278 0.000070 0.000022 0.000197 -0.000474 0.000185 1Cu 4py -0.000725 0.000567 -0.000546 0.000394 0.000916 -0.000646 1Cu 4dz2 0.000531 -0.000062 -0.001033 0.000091 -0.000489 0.000238 1Cu 4dxz 0.000664 0.000133 0.000144 0.000023 0.000670 0.000055 1Cu 4dyz 0.001059 -0.000326 -0.001817 0.000564 -0.001389 0.000666 1Cu 4dx2y2 -0.000476 -0.000178 0.000286 0.000171 -0.000531 0.000095 1Cu 4dxy 0.000529 -0.000195 -0.000377 0.000333 -0.000912 0.000096 1Cu 1f0 0.000003 0.000001 -0.000003 0.000002 -0.000002 -0.000004 1Cu 1f+1 -0.000002 0.000003 0.000003 0.000003 -0.000001 0.000002 1Cu 1f-1 0.000005 0.000006 0.000004 0.000006 -0.000002 -0.000002 1Cu 1f+2 -0.000003 -0.000004 -0.000002 -0.000006 -0.000005 -0.000004 1Cu 1f-2 -0.000002 0.000001 0.000005 0.000002 0.000000 -0.000004 1Cu 1f+3 -0.000002 0.000001 0.000003 0.000000 -0.000001 0.000006 1Cu 1f-3 0.000000 0.000003 0.000000 0.000001 -0.000004 -0.000003 2C 1s -0.000013 -0.000001 0.000000 0.000013 0.000000 0.000001 2C 2s 0.000064 0.000003 -0.000000 -0.000064 -0.000000 -0.000003 2C 3s -0.000271 -0.000010 -0.000005 0.000285 0.000019 0.000026 2C 4s -0.001107 -0.000012 -0.000005 0.001008 -0.000218 -0.000195 2C 5s 0.008485 0.001339 -0.000584 -0.007522 0.000616 0.000005 2C 1pz -0.000145 -0.000011 0.000006 0.000141 -0.000013 -0.000000 2C 1px -0.000039 -0.000007 -0.000004 0.000045 0.000007 0.000001 2C 1py -0.000056 -0.000005 0.000000 0.000055 -0.000001 -0.000005 2C 2pz -0.000729 0.000078 -0.000067 0.000497 0.000106 -0.000065 2C 2px 0.000338 0.000024 -0.000044 0.000279 -0.000035 -0.000067 2C 2py -0.000668 0.000020 -0.000047 0.000785 -0.000129 0.000074 2C 3pz 0.001608 0.000241 -0.000148 -0.001914 -0.000029 0.000110 2C 3px 0.001232 0.000110 0.000132 0.000324 0.000052 0.000148 2C 3py 0.001042 0.000255 -0.000063 -0.000611 0.000405 -0.000159 2C 1dz2 -0.000013 0.000002 0.000005 0.000047 0.000008 -0.000009 2C 1dxz -0.000024 -0.000005 -0.000009 -0.000030 0.000002 -0.000007 2C 1dyz -0.000063 -0.000003 -0.000002 0.000052 -0.000007 0.000000 2C 1dx2y2 -0.000033 -0.000004 -0.000001 0.000014 0.000015 -0.000008 2C 1dxy -0.000037 -0.000004 -0.000003 0.000025 0.000012 -0.000002 2C 2dz2 -0.000464 -0.000007 -0.000028 0.000184 -0.000012 0.000004 2C 2dxz -0.000141 0.000011 0.000018 0.000579 -0.000031 0.000036 2C 2dyz -0.000117 0.000025 -0.000026 0.000145 0.000040 -0.000002 2C 2dx2y2 0.000520 0.000005 0.000004 -0.000409 -0.000019 -0.000009 2C 2dxy 0.000240 0.000022 0.000023 -0.000067 0.000027 0.000010 2C 1f0 -0.000035 -0.000000 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-0.000003 35O 1s 0.000084 -0.095836 0.424887 0.008191 -0.004197 -0.000056 35O 2s 0.000126 -0.140751 0.624184 0.012048 -0.006188 -0.000082 35O 3s -0.000001 -0.007274 0.031624 0.000492 -0.000158 -0.000028 35O 4s -0.000058 0.005328 -0.024614 -0.000087 -0.000211 0.000066 35O 5s -0.000144 -0.006581 0.011397 0.000094 0.001574 0.000900 35O 1pz 0.000001 0.000035 -0.000184 0.000012 -0.000006 0.000007 35O 1px 0.000005 -0.000355 0.001535 0.000034 -0.000044 -0.000007 35O 1py 0.000006 -0.000112 0.000485 0.000021 -0.000020 -0.000005 35O 2pz 0.000009 0.000068 0.000071 -0.000056 0.000069 -0.000017 35O 2px -0.000012 0.000283 -0.004304 -0.000031 0.000229 0.000104 35O 2py -0.000012 0.000124 -0.001641 -0.000048 0.000119 0.000040 35O 3pz -0.000286 0.002411 -0.001429 0.000204 -0.000242 0.000069 35O 3px -0.000032 -0.001187 -0.000267 0.000101 -0.000174 0.000445 35O 3py -0.000157 0.001110 -0.000976 0.000150 -0.000044 0.000157 35O 1dz2 -0.000005 0.000032 -0.000167 -0.000006 -0.000011 -0.000008 35O 1dxz 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-0.000050 0.000118 0.000002 -0.000006 -0.000001 18 19 20 21 22 23 -19.05359 -19.05355 -10.23777 -10.23770 -10.23739 -10.23734 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000000 -0.000003 0.000003 -0.000002 0.000002 -0.000002 0Cu 2s 0.000005 -0.000010 0.000013 -0.000012 0.000013 -0.000013 0Cu 3s 0.000011 -0.000064 0.000057 -0.000053 0.000054 -0.000055 0Cu 4s -0.000032 0.000155 -0.000202 0.000193 -0.000196 0.000196 0Cu 5s -0.000550 -0.001145 0.002289 -0.002225 0.002307 -0.002195 0Cu 6s 0.000340 -0.000139 -0.000128 0.000091 -0.000057 0.000144 0Cu 1pz -0.000004 0.000002 -0.000007 -0.000006 -0.000004 -0.000003 0Cu 1px -0.000002 -0.000001 -0.000000 -0.000002 -0.000001 -0.000003 0Cu 1py 0.000004 -0.000004 -0.000004 -0.000005 0.000007 0.000006 0Cu 2pz 0.000013 -0.000011 0.000031 0.000029 0.000020 0.000015 0Cu 2px 0.000005 0.000003 -0.000000 0.000013 0.000004 0.000017 0Cu 2py -0.000013 0.000016 0.000016 0.000024 -0.000034 -0.000028 0Cu 3pz -0.000000 0.000029 -0.000065 -0.000045 -0.000044 -0.000015 0Cu 3px 0.000014 0.000002 0.000030 -0.000055 0.000026 -0.000057 0Cu 3py -0.000023 -0.000047 -0.000018 -0.000052 0.000073 0.000045 0Cu 1dz2 -0.000005 0.000003 0.000001 -0.000000 0.000005 -0.000003 0Cu 1dxz 0.000006 -0.000001 0.000001 -0.000005 0.000003 -0.000003 0Cu 1dyz -0.000008 0.000012 -0.000003 0.000003 0.000004 -0.000005 0Cu 1dx2y2 -0.000002 0.000006 -0.000004 0.000005 -0.000005 0.000002 0Cu 1dxy -0.000006 0.000002 -0.000004 0.000003 0.000000 0.000002 0Cu 2dz2 0.000025 -0.000011 -0.000013 0.000015 -0.000015 0.000013 0Cu 2dxz -0.000041 0.000009 -0.000015 0.000018 -0.000021 0.000016 0Cu 2dyz 0.000062 -0.000046 -0.000003 0.000006 -0.000006 0.000005 0Cu 2dx2y2 0.000029 -0.000024 0.000023 -0.000027 0.000027 -0.000021 0Cu 2dxy 0.000053 -0.000014 0.000010 -0.000016 0.000014 -0.000011 0Cu 3dz2 -0.000047 0.000047 0.000119 -0.000213 -0.000060 0.000010 0Cu 3dxz 0.000084 -0.000111 0.000123 0.000001 0.000149 -0.000047 0Cu 3dyz -0.000050 0.000210 0.000272 -0.000280 -0.000208 0.000260 0Cu 3dx2y2 -0.000019 0.000141 -0.000067 0.000095 -0.000117 0.000177 0Cu 3dxy -0.000090 0.000151 0.000115 0.000024 -0.000232 0.000075 0Cu 4pz 0.000673 -0.000363 -0.000093 -0.000543 -0.000037 -0.000470 0Cu 4px 0.000311 -0.000287 -0.000704 0.000623 -0.000849 0.000480 0Cu 4py -0.000976 0.000692 -0.000445 -0.000135 0.000143 0.000449 0Cu 4dz2 0.000011 -0.000308 0.000451 -0.000838 0.000649 -0.000822 0Cu 4dxz -0.000436 0.000042 0.001163 -0.000836 0.001181 -0.000860 0Cu 4dyz 0.001254 -0.000678 -0.000190 -0.000263 0.000136 -0.000315 0Cu 4dx2y2 0.001089 0.000042 -0.001564 0.001610 -0.001504 0.001584 0Cu 4dxy 0.000379 -0.000315 -0.000514 0.000656 -0.000733 0.000253 0Cu 1f0 0.000003 0.000002 0.000002 -0.000003 0.000003 0.000005 0Cu 1f+1 -0.000000 -0.000001 -0.000004 0.000002 0.000002 -0.000001 0Cu 1f-1 -0.000001 0.000001 -0.000004 -0.000009 -0.000002 0.000004 0Cu 1f+2 -0.000000 0.000005 0.000004 0.000003 0.000001 0.000008 0Cu 1f-2 0.000004 0.000006 -0.000009 0.000004 0.000009 -0.000001 0Cu 1f+3 -0.000005 -0.000004 -0.000002 0.000000 -0.000005 -0.000001 0Cu 1f-3 -0.000003 0.000003 0.000002 -0.000003 -0.000003 0.000005 1Cu 1s -0.000003 -0.000000 0.000002 -0.000002 0.000003 -0.000002 1Cu 2s -0.000010 0.000005 0.000013 -0.000013 0.000013 -0.000012 1Cu 3s -0.000064 0.000006 0.000055 -0.000055 0.000058 -0.000051 1Cu 4s 0.000156 -0.000021 -0.000199 0.000195 -0.000204 0.000186 1Cu 5s -0.001106 -0.000619 0.002295 -0.002208 0.002304 -0.002188 1Cu 6s -0.000160 0.000343 -0.000099 0.000123 -0.000153 0.000046 1Cu 1pz -0.000003 0.000004 -0.000006 -0.000007 -0.000003 -0.000004 1Cu 1px 0.000001 0.000002 -0.000002 -0.000000 -0.000003 -0.000001 1Cu 1py 0.000004 -0.000004 -0.000005 -0.000004 0.000006 0.000007 1Cu 2pz 0.000011 -0.000013 0.000028 0.000032 0.000014 0.000020 1Cu 2px -0.000003 -0.000005 0.000013 0.000000 0.000017 0.000005 1Cu 2py -0.000017 0.000012 0.000024 0.000017 -0.000026 -0.000035 1Cu 3pz -0.000029 -0.000001 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0.000286 -0.000263 -0.000268 0.000194 1Cu 3dx2y2 0.000143 -0.000010 -0.000098 0.000064 -0.000182 0.000107 1Cu 3dxy 0.000156 -0.000081 -0.000020 -0.000113 -0.000083 0.000229 1Cu 4pz 0.000401 -0.000652 -0.000532 -0.000102 -0.000467 -0.000052 1Cu 4px 0.000303 -0.000294 0.000641 -0.000675 0.000526 -0.000823 1Cu 4py -0.000736 0.000931 -0.000109 -0.000439 0.000447 0.000168 1Cu 4dz2 -0.000316 -0.000001 0.000855 -0.000425 0.000852 -0.000609 1Cu 4dxz 0.000061 -0.000446 0.000882 -0.001140 0.000919 -0.001133 1Cu 4dyz -0.000747 0.001223 0.000256 0.000197 0.000315 -0.000121 1Cu 4dx2y2 -0.000007 0.001104 -0.001677 0.001517 -0.001656 0.001413 1Cu 4dxy -0.000333 0.000373 -0.000676 0.000502 -0.000284 0.000722 1Cu 1f0 -0.000002 -0.000003 -0.000003 0.000002 0.000005 0.000003 1Cu 1f+1 0.000001 0.000000 0.000002 -0.000004 -0.000002 0.000002 1Cu 1f-1 -0.000001 0.000001 -0.000009 -0.000004 0.000004 -0.000002 1Cu 1f+2 -0.000005 -0.000000 0.000003 0.000004 0.000008 0.000002 1Cu 1f-2 -0.000006 -0.000004 0.000004 -0.000008 -0.000002 0.000009 1Cu 1f+3 0.000004 0.000005 0.000000 -0.000002 -0.000001 -0.000005 1Cu 1f-3 -0.000004 0.000002 -0.000003 0.000002 0.000005 -0.000003 2C 1s -0.000000 -0.000001 -0.000331 -0.000005 -0.000002 0.000001 2C 2s 0.000001 0.000003 -0.000545 -0.000007 0.000004 -0.000001 2C 3s -0.000029 -0.000029 0.000454 -0.000189 -0.000176 0.000098 2C 4s 0.000246 0.000204 -0.005598 0.001031 0.000937 -0.000599 2C 5s -0.000110 -0.000224 0.006325 -0.000391 0.000255 -0.001672 2C 1pz 0.000000 0.000001 -0.000015 -0.000020 -0.000015 0.000020 2C 1px 0.000011 -0.000001 -0.000011 -0.000006 -0.000002 0.000004 2C 1py 0.000005 0.000006 0.000009 -0.000007 -0.000012 0.000009 2C 2pz -0.000000 0.000074 -0.002254 0.000495 0.000334 -0.000400 2C 2px -0.000123 0.000027 -0.000294 0.000119 0.000036 -0.000089 2C 2py 0.000088 -0.000098 -0.001739 0.000286 0.000324 -0.000156 2C 3pz 0.000032 -0.000239 0.002199 -0.000036 0.000356 -0.000202 2C 3px 0.000193 -0.000011 0.000579 -0.000071 0.000154 0.000031 2C 3py -0.000251 0.000169 0.000955 0.000041 -0.000243 -0.000482 2C 1dz2 -0.000010 0.000014 0.000110 0.000011 -0.000006 -0.000016 2C 1dxz 0.000002 0.000000 0.000072 0.000007 0.000005 -0.000006 2C 1dyz 0.000005 -0.000003 0.000115 0.000017 0.000013 -0.000003 2C 1dx2y2 -0.000019 0.000004 -0.000077 -0.000008 -0.000024 -0.000006 2C 1dxy -0.000000 0.000002 0.000002 0.000002 -0.000007 -0.000005 2C 2dz2 0.000029 -0.000040 -0.000208 0.000112 0.000119 -0.000039 2C 2dxz 0.000007 0.000002 -0.000350 0.000032 0.000046 -0.000011 2C 2dyz -0.000040 0.000001 0.000226 0.000179 0.000087 -0.000119 2C 2dx2y2 0.000001 0.000017 0.000352 -0.000030 0.000004 0.000049 2C 2dxy -0.000005 0.000027 0.000206 0.000036 0.000027 -0.000020 2C 1f0 -0.000002 0.000003 0.000107 0.000013 0.000001 -0.000012 2C 1f+1 -0.000002 0.000013 0.000197 0.000015 0.000004 -0.000016 2C 1f-1 0.000004 -0.000005 0.000450 0.000034 0.000019 -0.000008 2C 1f+2 -0.000001 0.000001 -0.000289 -0.000021 -0.000016 0.000007 2C 1f-2 -0.000001 -0.000001 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3py 0.001170 0.000369 0.000782 0.000526 0.001415 -0.000800 4C 1dz2 0.000024 -0.000032 0.000126 0.000021 0.000021 0.000004 4C 1dxz 0.000011 -0.000017 0.000679 0.000037 0.000023 -0.000009 4C 1dyz -0.000019 0.000013 -0.000654 -0.000004 -0.000013 -0.000006 4C 1dx2y2 0.000024 -0.000014 -0.001138 -0.000058 -0.000012 0.000033 4C 1dxy 0.000004 -0.000001 -0.000739 -0.000026 -0.000012 0.000012 4C 2dz2 -0.000152 0.000107 0.002133 -0.000189 -0.000214 0.000177 4C 2dxz -0.000175 -0.000054 0.002323 -0.000055 -0.000190 0.000200 4C 2dyz 0.000116 -0.000035 0.001228 -0.000273 -0.000140 0.000159 4C 2dx2y2 0.000020 0.000250 -0.003285 0.000078 0.000224 -0.000286 4C 2dxy 0.000069 0.000120 -0.001076 -0.000046 0.000070 -0.000072 4C 1f0 -0.000017 0.000006 0.000554 0.000023 -0.000000 0.000003 4C 1f+1 -0.000021 -0.000038 0.001200 0.000046 -0.000006 0.000012 4C 1f-1 -0.000014 -0.000008 0.000248 0.000038 0.000018 -0.000014 4C 1f+2 0.000000 0.000033 -0.001013 -0.000048 -0.000002 -0.000005 4C 1f-2 -0.000010 0.000016 0.000021 0.000014 0.000007 -0.000006 4C 1f+3 0.000029 -0.000004 -0.000159 -0.000002 0.000006 -0.000004 4C 1f-3 -0.000019 -0.000009 0.001024 0.000033 -0.000011 0.000010 5C 1s 0.000033 0.000001 0.000575 -0.000692 -0.467569 -0.010884 5C 2s -0.000189 -0.000005 0.000738 -0.000892 -0.608890 -0.014199 5C 3s 0.000246 0.000027 0.000143 -0.000204 -0.031657 -0.000290 5C 4s 0.002452 0.000083 -0.000411 0.000726 0.013412 -0.001408 5C 5s -0.000472 0.000358 0.000695 -0.001165 -0.013357 0.001908 5C 1pz -0.000023 -0.000007 -0.000037 -0.000031 -0.000407 -0.000006 5C 1px 0.000340 0.000003 -0.000004 -0.000002 -0.000251 -0.000005 5C 1py -0.000039 0.000008 -0.000015 -0.000033 0.000630 0.000018 5C 2pz -0.000277 0.000070 0.000365 0.000037 -0.002805 0.000055 5C 2px 0.006396 0.000098 0.000034 -0.000082 -0.002040 0.000017 5C 2py -0.001441 -0.000127 -0.000167 0.000389 0.004776 -0.000136 5C 3pz -0.003761 -0.000352 0.000614 -0.001225 0.000650 0.000546 5C 3px -0.005358 -0.000752 0.000513 -0.000611 0.000261 0.000235 5C 3py 0.006787 0.000767 -0.001899 0.001041 -0.001015 -0.000850 5C 1dz2 -0.000225 -0.000014 0.000026 -0.000000 0.000865 0.000039 5C 1dxz -0.000022 -0.000001 0.000019 -0.000005 0.000642 0.000043 5C 1dyz -0.000069 -0.000004 -0.000004 -0.000016 0.000924 0.000026 5C 1dx2y2 0.000284 0.000017 -0.000011 0.000029 -0.000850 -0.000058 5C 1dxy -0.000168 -0.000007 -0.000005 0.000007 -0.000091 -0.000017 5C 2dz2 -0.001401 0.000034 -0.000120 0.000063 0.001350 0.000070 5C 2dxz 0.000120 0.000038 -0.000234 0.000152 0.002282 -0.000085 5C 2dyz 0.001175 0.000034 0.000081 -0.000081 -0.000343 0.000227 5C 2dx2y2 0.003033 -0.000037 0.000310 -0.000306 -0.003667 0.000132 5C 2dxy -0.001392 -0.000038 0.000205 -0.000152 -0.001707 0.000135 5C 1f0 0.000054 -0.000001 -0.000019 0.000017 0.000425 -0.000001 5C 1f+1 -0.000142 0.000015 -0.000009 0.000010 0.000808 0.000031 5C 1f-1 0.000085 0.000001 0.000000 0.000001 -0.000064 -0.000005 5C 1f+2 -0.000037 0.000009 -0.000009 0.000011 -0.000140 -0.000027 5C 1f-2 -0.000242 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6C 3py -0.000411 -0.006800 0.001095 -0.001863 -0.000806 -0.001050 6C 1dz2 -0.000003 -0.000226 0.000002 -0.000026 0.000002 -0.000868 6C 1dxz -0.000000 -0.000021 0.000006 -0.000018 -0.000013 -0.000638 6C 1dyz -0.000001 -0.000069 0.000016 0.000005 0.000017 -0.000925 6C 1dx2y2 0.000002 0.000285 -0.000030 0.000010 0.000018 0.000852 6C 1dxy 0.000002 -0.000167 -0.000007 0.000005 0.000013 0.000096 6C 2dz2 0.000109 -0.001394 -0.000066 0.000118 -0.000006 -0.001356 6C 2dxz 0.000030 0.000127 -0.000157 0.000227 0.000190 -0.002268 6C 2dyz -0.000030 0.001171 0.000083 -0.000080 -0.000243 0.000328 6C 2dx2y2 -0.000199 0.003029 0.000312 -0.000300 -0.000305 0.003654 6C 2dxy 0.000037 -0.001383 0.000159 -0.000199 -0.000213 0.001715 6C 1f0 0.000004 -0.000054 0.000018 -0.000018 -0.000021 0.000428 6C 1f+1 -0.000023 0.000142 0.000010 -0.000009 -0.000007 0.000806 6C 1f-1 0.000004 -0.000084 0.000001 0.000000 -0.000002 -0.000066 6C 1f+2 -0.000011 0.000036 0.000012 -0.000009 -0.000021 -0.000141 6C 1f-2 -0.000004 0.000242 0.000003 0.000007 -0.000009 -0.000873 6C 1f+3 -0.000027 0.000009 -0.000001 -0.000005 0.000009 0.001033 6C 1f-3 0.000010 -0.000074 -0.000005 0.000014 0.000001 -0.001108 7C 1s 0.000001 0.000001 -0.007217 0.467641 -0.000713 0.000589 7C 2s -0.000003 -0.000003 -0.009372 0.608984 -0.000939 0.000777 7C 3s -0.000099 -0.000075 -0.000949 0.031644 0.000060 -0.000105 7C 4s 0.000370 0.000218 0.001997 -0.013374 -0.000397 0.000620 7C 5s 0.002301 0.002332 -0.002330 0.013172 0.000694 -0.001335 7C 1pz 0.000025 0.000014 0.000009 -0.000640 -0.000011 -0.000034 7C 1px 0.000000 0.000006 0.000000 -0.000118 -0.000011 -0.000019 7C 1py -0.000001 0.000025 0.000008 -0.000460 0.000035 0.000029 7C 2pz -0.000203 -0.000187 0.000291 -0.004878 -0.000158 0.000376 7C 2px -0.000015 0.000006 0.000107 -0.000796 0.000035 0.000168 7C 2py -0.000083 -0.000153 0.000194 -0.003177 -0.000321 -0.000016 7C 3pz -0.001278 -0.000945 0.000657 0.001100 -0.002041 0.001063 7C 3px -0.000470 0.000134 0.000272 0.000348 -0.000459 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35O 2dxz 0.000018 -0.000014 -0.000018 -0.000541 -0.000043 0.000025 35O 2dyz -0.000014 -0.000011 -0.000031 -0.000038 -0.000005 -0.000017 35O 2dx2y2 0.000011 -0.000045 0.000019 -0.000990 0.000023 -0.000028 35O 2dxy -0.000035 0.000044 -0.000003 -0.001312 0.000017 0.000009 35O 1f0 -0.000006 0.000002 -0.000003 0.000074 0.000005 -0.000001 35O 1f+1 -0.000000 0.000004 0.000006 0.000260 -0.000005 0.000003 35O 1f-1 0.000004 -0.000007 0.000003 0.000141 0.000001 -0.000004 35O 1f+2 -0.000002 -0.000002 -0.000000 -0.000107 -0.000002 -0.000001 35O 1f-2 -0.000000 -0.000003 0.000006 -0.000023 -0.000006 0.000005 35O 1f+3 -0.000002 0.000005 0.000005 0.000082 0.000000 0.000004 35O 1f-3 0.000006 0.000002 0.000002 0.000311 -0.000000 -0.000001 24 25 26 27 28 29 -10.11394 -10.11394 -10.11378 -10.11377 -4.31043 -4.31031 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000000 0.000000 0.000000 -0.000000 -0.084442 -0.085450 0Cu 2s 0.000002 -0.000000 0.000001 -0.000000 0.325163 0.328952 0Cu 3s 0.000005 0.000000 0.000003 -0.000004 -0.461912 -0.467603 0Cu 4s -0.000034 0.000015 -0.000028 -0.000006 -0.318922 -0.321962 0Cu 5s 0.000680 -0.000513 0.000604 0.000459 -0.013698 -0.017677 0Cu 6s -0.000057 -0.000070 -0.000012 0.000059 -0.000073 0.000030 0Cu 1pz 0.000004 0.000002 -0.000001 0.000002 0.000060 0.000054 0Cu 1px -0.000002 0.000003 -0.000004 -0.000002 -0.000160 -0.000140 0Cu 1py 0.000001 0.000002 0.000003 -0.000004 -0.000021 -0.000017 0Cu 2pz -0.000022 -0.000012 0.000003 -0.000007 -0.000153 -0.000142 0Cu 2px 0.000008 -0.000016 0.000017 0.000008 0.000421 0.000388 0Cu 2py -0.000003 -0.000009 -0.000014 0.000020 0.000063 0.000057 0Cu 3pz 0.000064 0.000033 -0.000010 0.000020 0.000007 0.000061 0Cu 3px -0.000021 0.000047 -0.000049 -0.000025 -0.000088 -0.000260 0Cu 3py 0.000008 0.000025 0.000039 -0.000058 -0.000063 -0.000102 0Cu 1dz2 -0.000004 -0.000001 0.000004 -0.000001 -0.000352 -0.000362 0Cu 1dxz 0.000003 0.000008 -0.000001 0.000005 -0.000457 -0.000471 0Cu 1dyz 0.000000 -0.000000 -0.000003 0.000003 -0.000085 -0.000087 0Cu 1dx2y2 -0.000002 0.000001 -0.000002 0.000006 0.000665 0.000687 0Cu 1dxy 0.000004 0.000005 0.000005 -0.000005 0.000275 0.000283 0Cu 2dz2 0.000014 0.000008 -0.000013 0.000007 -0.000190 -0.000201 0Cu 2dxz -0.000014 -0.000034 0.000005 -0.000021 -0.000250 -0.000259 0Cu 2dyz -0.000009 0.000006 0.000020 -0.000009 -0.000038 -0.000044 0Cu 2dx2y2 0.000008 -0.000003 0.000010 -0.000026 0.000367 0.000378 0Cu 2dxy -0.000018 -0.000022 -0.000018 0.000023 0.000137 0.000151 0Cu 3dz2 0.000035 -0.000067 -0.000005 -0.000050 0.000074 0.000334 0Cu 3dxz 0.000038 0.000086 0.000019 0.000076 0.000140 0.000456 0Cu 3dyz 0.000186 -0.000138 -0.000202 -0.000096 0.000003 0.000085 0Cu 3dx2y2 -0.000034 0.000010 -0.000068 0.000038 -0.000217 -0.000682 0Cu 3dxy 0.000095 0.000017 -0.000030 -0.000110 -0.000036 -0.000268 0Cu 4pz 0.000091 0.000136 -0.000088 0.000073 0.000368 -0.000539 0Cu 4px 0.000044 -0.000026 -0.000011 0.000106 -0.000849 0.002030 0Cu 4py 0.000131 0.000066 0.000163 -0.000037 0.000032 0.000688 0Cu 4dz2 -0.000405 0.000417 0.000563 0.000409 -0.000160 0.000055 0Cu 4dxz 0.000220 0.000023 0.000014 -0.000038 -0.000081 0.000226 0Cu 4dyz -0.001202 0.001075 0.001132 0.001215 -0.000102 -0.000046 0Cu 4dx2y2 -0.000384 0.000115 -0.000029 0.000273 0.000398 -0.000142 0Cu 4dxy -0.000513 0.000498 0.000401 0.000461 0.000726 0.000420 0Cu 1f0 -0.000000 -0.000001 -0.000000 0.000000 0.000036 0.000043 0Cu 1f+1 0.000000 -0.000000 -0.000001 0.000000 -0.000019 -0.000025 0Cu 1f-1 0.000000 0.000000 0.000001 -0.000001 -0.000002 -0.000003 0Cu 1f+2 -0.000001 -0.000001 0.000000 -0.000000 -0.000048 -0.000056 0Cu 1f-2 -0.000000 -0.000000 0.000001 -0.000000 -0.000019 -0.000022 0Cu 1f+3 0.000000 -0.000000 0.000000 0.000000 -0.000050 -0.000059 0Cu 1f-3 0.000001 0.000001 0.000000 0.000000 -0.000027 -0.000033 1Cu 1s -0.000000 -0.000000 -0.000000 0.000000 -0.085433 0.084460 1Cu 2s 0.000000 -0.000001 -0.000000 0.000001 0.328977 -0.325138 1Cu 3s -0.000001 -0.000004 -0.000005 0.000003 -0.467332 0.462185 1Cu 4s -0.000015 0.000029 -0.000005 -0.000027 -0.322655 0.318221 1Cu 5s 0.000568 -0.000596 0.000470 0.000577 -0.013891 0.017515 1Cu 6s 0.000040 0.000092 0.000056 -0.000016 -0.000069 -0.000033 1Cu 1pz 0.000002 0.000005 -0.000001 0.000001 -0.000063 0.000055 1Cu 1px 0.000004 -0.000001 0.000002 0.000003 0.000162 -0.000139 1Cu 1py 0.000002 0.000001 0.000004 -0.000003 0.000022 -0.000017 1Cu 2pz -0.000009 -0.000024 0.000007 -0.000004 0.000158 -0.000144 1Cu 2px -0.000017 0.000006 -0.000009 -0.000017 -0.000426 0.000384 1Cu 2py -0.000009 -0.000004 -0.000019 0.000014 -0.000065 0.000057 1Cu 3pz 0.000025 0.000069 -0.000020 0.000011 -0.000006 0.000059 1Cu 3px 0.000050 -0.000015 0.000027 0.000048 0.000091 -0.000259 1Cu 3py 0.000025 0.000012 0.000057 -0.000041 0.000063 -0.000100 1Cu 1dz2 0.000001 0.000004 -0.000001 0.000004 -0.000356 0.000358 1Cu 1dxz -0.000007 -0.000004 0.000005 -0.000002 -0.000463 0.000466 1Cu 1dyz -0.000000 -0.000000 0.000003 -0.000003 -0.000089 0.000089 1Cu 1dx2y2 -0.000001 0.000002 0.000006 -0.000002 0.000672 -0.000678 1Cu 1dxy -0.000005 -0.000004 -0.000004 0.000005 0.000278 -0.000278 1Cu 2dz2 -0.000006 -0.000016 0.000006 -0.000014 -0.000193 0.000200 1Cu 2dxz 0.000033 0.000018 -0.000021 0.000006 -0.000253 0.000256 1Cu 2dyz -0.000006 0.000007 -0.000008 0.000020 -0.000042 0.000047 1Cu 2dx2y2 0.000004 -0.000007 -0.000025 0.000011 0.000371 -0.000373 1Cu 2dxy 0.000020 0.000021 0.000022 -0.000019 0.000138 -0.000149 1Cu 3dz2 0.000068 -0.000020 -0.000051 -0.000003 0.000080 -0.000334 1Cu 3dxz -0.000083 -0.000051 0.000076 0.000015 0.000146 -0.000455 1Cu 3dyz 0.000149 -0.000157 -0.000102 -0.000197 0.000008 -0.000090 1Cu 3dx2y2 -0.000013 0.000031 0.000036 -0.000069 -0.000225 0.000679 1Cu 3dxy -0.000010 -0.000096 -0.000110 -0.000025 -0.000038 0.000266 1Cu 4pz 0.000102 0.000077 -0.000068 0.000086 -0.000367 -0.000539 1Cu 4px -0.000042 0.000037 -0.000100 0.000016 0.000823 0.002042 1Cu 4py 0.000031 0.000119 0.000027 -0.000160 -0.000034 0.000685 1Cu 4dz2 -0.000485 0.000367 0.000432 0.000549 -0.000172 -0.000042 1Cu 4dxz -0.000010 -0.000212 -0.000041 0.000014 -0.000075 -0.000232 1Cu 4dyz -0.001236 0.001079 0.001257 0.001092 -0.000116 0.000060 1Cu 4dx2y2 -0.000141 0.000358 0.000277 -0.000031 0.000401 0.000141 1Cu 4dxy -0.000553 0.000450 0.000481 0.000386 0.000720 -0.000398 1Cu 1f0 -0.000000 -0.000001 -0.000000 0.000000 -0.000037 0.000042 1Cu 1f+1 -0.000000 0.000000 -0.000000 0.000001 0.000019 -0.000024 1Cu 1f-1 0.000000 0.000000 0.000001 -0.000001 0.000002 -0.000003 1Cu 1f+2 -0.000001 -0.000001 -0.000000 -0.000000 0.000049 -0.000056 1Cu 1f-2 -0.000000 -0.000000 0.000000 -0.000001 0.000019 -0.000022 1Cu 1f+3 -0.000000 0.000000 -0.000000 0.000000 0.000051 -0.000059 1Cu 1f-3 0.000000 0.000001 -0.000000 -0.000000 0.000027 -0.000033 2C 1s -0.030312 0.466560 -0.000261 -0.000262 0.000000 -0.000000 2C 2s -0.039501 0.608058 -0.000343 -0.000345 0.000006 0.000000 2C 3s -0.002069 0.030703 0.000034 0.000086 0.000403 0.000001 2C 4s 0.001252 -0.012917 -0.000313 -0.000580 -0.002658 -0.000006 2C 5s 0.001069 0.021750 -0.002646 -0.002743 0.004065 -0.000806 2C 1pz -0.000034 0.000338 0.000013 0.000017 0.000023 0.000007 2C 1px -0.000006 0.000042 0.000003 0.000003 0.000003 -0.000013 2C 1py -0.000026 0.000283 0.000003 0.000010 0.000014 -0.000001 2C 2pz 0.000160 0.000338 -0.000166 -0.000283 -0.001252 0.000001 2C 2px 0.000031 -0.000004 -0.000026 -0.000054 -0.000239 -0.000055 2C 2py 0.000112 0.000445 -0.000118 -0.000173 -0.000796 -0.000022 2C 3pz 0.000518 0.001017 -0.000621 -0.000630 0.000624 -0.000176 2C 3px 0.000121 0.000081 -0.000128 -0.000120 0.000001 -0.000056 2C 3py 0.000324 0.001103 -0.000349 -0.000473 0.000677 -0.000102 2C 1dz2 0.000003 -0.000023 0.000003 -0.000005 -0.000023 0.000008 2C 1dxz 0.000002 -0.000038 0.000001 -0.000002 -0.000010 -0.000012 2C 1dyz 0.000004 0.000038 -0.000008 -0.000006 -0.000037 -0.000002 2C 1dx2y2 -0.000005 0.000036 0.000006 0.000002 0.000010 -0.000002 2C 1dxy -0.000001 0.000027 0.000000 -0.000001 -0.000008 -0.000008 2C 2dz2 0.000034 0.000063 -0.000043 -0.000051 -0.000318 -0.000020 2C 2dxz 0.000027 0.000189 -0.000028 -0.000033 -0.000132 0.000025 2C 2dyz 0.000027 -0.000146 -0.000013 -0.000058 -0.000432 -0.000001 2C 2dx2y2 -0.000013 -0.000226 0.000012 0.000027 0.000097 -0.000009 2C 2dxy 0.000006 -0.000130 0.000001 -0.000011 -0.000104 0.000042 2C 1f0 -0.000013 0.000268 -0.000002 -0.000008 -0.000015 -0.000001 2C 1f+1 0.000006 0.000006 -0.000005 -0.000010 -0.000015 0.000001 2C 1f-1 -0.000041 0.000681 -0.000000 -0.000008 -0.000078 0.000002 2C 1f+2 0.000010 -0.000204 0.000003 0.000005 0.000033 -0.000001 2C 1f-2 -0.000049 0.000794 0.000000 -0.000006 -0.000033 -0.000003 2C 1f+3 0.000036 -0.000577 0.000000 0.000003 -0.000008 -0.000004 2C 1f-3 -0.000031 0.000549 -0.000003 -0.000007 -0.000004 -0.000003 3C 1s 0.000300 -0.000238 -0.467464 0.008566 0.000000 0.000000 3C 2s 0.000388 -0.000308 -0.609237 0.011168 0.000006 -0.000001 3C 3s 0.000081 -0.000119 -0.030771 0.000488 0.000400 -0.000000 3C 4s -0.000383 0.000593 0.012967 0.000185 -0.002653 -0.000000 3C 5s -0.002708 0.002583 -0.021692 0.002872 0.004180 0.000844 3C 1pz 0.000004 -0.000009 -0.000255 -0.000002 0.000012 0.000002 3C 1px 0.000003 -0.000007 -0.000161 -0.000001 0.000008 -0.000014 3C 1py -0.000014 0.000017 0.000322 0.000007 -0.000022 -0.000002 3C 2pz -0.000122 0.000151 -0.000399 0.000136 -0.000699 0.000031 3C 2px -0.000067 0.000109 -0.000239 0.000083 -0.000460 -0.000050 3C 2py 0.000182 -0.000283 0.000303 -0.000192 0.001252 0.000006 3C 3pz -0.000314 0.000399 -0.000984 0.000375 0.000593 0.000089 3C 3px -0.000241 0.000263 -0.000552 0.000221 0.000414 0.000034 3C 3py 0.000638 -0.000585 0.000940 -0.000595 -0.000624 -0.000189 3C 1dz2 -0.000005 -0.000002 0.000017 -0.000000 0.000009 0.000002 3C 1dxz -0.000005 0.000002 0.000016 0.000002 -0.000011 -0.000004 3C 1dyz 0.000007 -0.000005 0.000045 -0.000006 0.000033 -0.000005 3C 1dx2y2 -0.000000 -0.000006 -0.000053 -0.000000 0.000022 -0.000006 3C 1dxy 0.000003 -0.000004 0.000001 -0.000004 0.000021 0.000013 3C 2dz2 0.000015 -0.000012 -0.000168 0.000005 0.000124 -0.000015 3C 2dxz -0.000013 0.000025 -0.000097 0.000021 -0.000125 0.000029 3C 2dyz 0.000011 -0.000052 -0.000182 -0.000011 0.000392 0.000028 3C 2dx2y2 0.000050 -0.000054 0.000249 -0.000062 0.000287 0.000029 3C 2dxy 0.000020 -0.000043 -0.000003 -0.000019 0.000244 -0.000015 3C 1f0 -0.000002 -0.000001 0.000199 -0.000003 0.000048 0.000005 3C 1f+1 -0.000002 0.000005 -0.000711 0.000017 -0.000000 0.000001 3C 1f-1 0.000001 0.000005 -0.000340 0.000008 0.000000 -0.000001 3C 1f+2 0.000000 -0.000007 0.000920 -0.000020 0.000056 -0.000004 3C 1f-2 0.000003 -0.000006 0.000152 -0.000006 0.000038 0.000002 3C 1f+3 -0.000004 0.000010 -0.000557 0.000015 -0.000041 0.000001 3C 1f-3 0.000006 -0.000009 -0.000092 -0.000005 0.000017 -0.000000 4C 1s 0.000025 -0.000384 0.000000 0.000000 -0.000001 -0.000000 4C 2s 0.000027 -0.000431 0.000002 0.000008 0.000040 -0.000001 4C 3s -0.000176 0.000055 0.000123 0.000002 -0.001427 -0.000005 4C 4s 0.000999 0.001371 -0.000813 -0.000302 0.005842 0.000134 4C 5s 0.002147 -0.010380 -0.001966 -0.001759 -0.000472 0.000280 4C 1pz 0.000005 -0.000279 0.000010 0.000003 0.000010 0.000014 4C 1px -0.000002 -0.000050 0.000003 0.000000 0.000003 -0.000035 4C 1py 0.000004 -0.000190 0.000006 0.000011 -0.000003 -0.000012 4C 2pz 0.000219 0.002703 -0.000319 -0.000283 -0.000539 -0.000179 4C 2px 0.000102 0.000421 -0.000088 -0.000076 -0.000075 0.000598 4C 2py 0.000163 0.001847 -0.000206 -0.000264 -0.000274 0.000155 4C 3pz 0.003039 -0.000771 -0.003121 -0.003290 0.001949 -0.000848 4C 3px 0.000506 -0.000418 -0.000538 -0.000602 0.000546 0.000701 4C 3py 0.002011 -0.000430 -0.002295 -0.002120 0.001189 -0.000200 4C 1dz2 0.000003 -0.000082 -0.000006 0.000001 -0.000066 -0.000007 4C 1dxz 0.000002 -0.000048 -0.000005 -0.000006 -0.000048 0.000018 4C 1dyz 0.000004 -0.000122 0.000007 0.000002 -0.000069 -0.000000 4C 1dx2y2 0.000001 0.000055 -0.000003 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0.000002 0.000002 0.000003 -0.000003 32O 1f-1 -0.000004 0.000002 0.000001 0.000002 0.000030 -0.000022 32O 1f+2 0.000002 -0.000002 0.000000 -0.000002 0.000010 -0.000010 32O 1f-2 0.000004 -0.000001 -0.000004 -0.000002 0.000023 -0.000018 32O 1f+3 -0.000000 0.000001 0.000002 0.000002 0.000014 -0.000013 32O 1f-3 -0.000001 0.000002 0.000003 0.000000 0.000007 -0.000007 33O 1s -0.000003 -0.000000 0.000000 0.000000 0.000028 0.000028 33O 2s 0.000043 0.000001 -0.000001 -0.000002 0.000017 0.000034 33O 3s -0.000526 -0.000029 0.000006 0.000015 0.000497 0.000253 33O 4s 0.002208 0.000081 -0.000066 -0.000093 -0.001752 -0.000916 33O 5s -0.001339 0.001584 0.001535 0.001645 0.000603 0.001611 33O 1pz -0.000066 -0.000012 0.000002 -0.000012 0.000007 0.000002 33O 1px 0.000045 0.000008 0.000004 0.000002 -0.000023 0.000029 33O 1py -0.000040 -0.000006 -0.000010 0.000002 -0.000003 0.000013 33O 2pz 0.000689 0.000167 0.000055 0.000124 0.000029 0.000252 33O 2px -0.000448 -0.000122 -0.000058 -0.000067 0.000483 -0.000042 33O 2py 0.000306 0.000057 0.000061 0.000015 0.000205 0.000141 33O 3pz 0.000881 0.000295 0.000321 0.000269 -0.001428 -0.001498 33O 3px 0.000779 -0.000744 -0.000716 -0.000795 0.000649 0.000230 33O 3py 0.000466 -0.000135 -0.000169 -0.000150 -0.000593 -0.000855 33O 1dz2 -0.000029 -0.000003 -0.000001 0.000002 0.000016 0.000024 33O 1dxz 0.000019 0.000002 0.000001 0.000000 0.000010 -0.000006 33O 1dyz 0.000010 -0.000003 -0.000002 -0.000000 0.000030 0.000027 33O 1dx2y2 0.000021 -0.000003 -0.000003 -0.000001 -0.000009 -0.000009 33O 1dxy 0.000025 -0.000002 -0.000003 -0.000004 0.000010 -0.000004 33O 2dz2 0.000230 0.000026 0.000013 -0.000002 -0.000150 -0.000221 33O 2dxz -0.000153 -0.000053 -0.000027 -0.000035 0.000080 0.000049 33O 2dyz 0.000039 0.000022 0.000013 0.000003 -0.000266 -0.000264 33O 2dx2y2 -0.000108 0.000032 0.000021 0.000022 -0.000031 0.000075 33O 2dxy -0.000137 0.000002 0.000006 0.000015 -0.000064 0.000029 33O 1f0 0.000023 -0.000001 -0.000000 -0.000001 0.000029 0.000018 33O 1f+1 -0.000001 -0.000002 -0.000003 -0.000002 0.000025 0.000032 33O 1f-1 -0.000000 -0.000003 -0.000002 -0.000000 0.000097 0.000097 33O 1f+2 -0.000011 0.000004 0.000000 0.000004 -0.000075 -0.000064 33O 1f-2 -0.000008 -0.000003 -0.000002 -0.000001 0.000023 0.000031 33O 1f+3 -0.000010 0.000000 0.000000 -0.000000 -0.000001 0.000011 33O 1f-3 0.000017 0.000002 0.000001 0.000000 0.000013 0.000020 34O 1s 0.000000 -0.000000 -0.000000 -0.000003 0.000029 -0.000028 34O 2s -0.000000 0.000003 0.000002 0.000043 0.000017 -0.000034 34O 3s -0.000002 -0.000018 -0.000013 -0.000525 0.000511 -0.000257 34O 4s -0.000044 0.000097 0.000092 0.002206 -0.001803 0.000939 34O 5s 0.001574 -0.001503 -0.001663 -0.001192 0.000512 -0.001578 34O 1pz -0.000010 -0.000003 0.000000 -0.000031 -0.000007 -0.000018 34O 1px -0.000003 0.000007 0.000007 -0.000076 0.000022 0.000023 34O 1py -0.000004 -0.000010 -0.000004 0.000037 0.000001 0.000016 34O 2pz 0.000054 -0.000001 -0.000010 0.000209 0.000263 -0.000101 34O 2px 0.000082 -0.000112 -0.000127 0.000767 -0.000391 -0.000159 34O 2py -0.000018 0.000077 0.000057 -0.000405 -0.000245 0.000198 34O 3pz -0.000296 0.000238 0.000252 0.000429 -0.000425 0.000661 34O 3px 0.000785 -0.000753 -0.000807 -0.000139 -0.001521 0.001132 34O 3py 0.000064 -0.000132 -0.000187 -0.001150 0.000982 -0.001291 34O 1dz2 0.000002 0.000002 -0.000004 -0.000001 -0.000005 0.000009 34O 1dxz 0.000003 -0.000003 -0.000003 -0.000016 0.000007 -0.000016 34O 1dyz 0.000003 -0.000003 -0.000005 -0.000026 -0.000029 0.000018 34O 1dx2y2 -0.000001 0.000002 0.000002 0.000001 -0.000017 0.000005 34O 1dxy 0.000000 0.000001 0.000001 0.000038 -0.000013 0.000026 34O 2dz2 -0.000021 0.000013 0.000037 -0.000050 0.000139 -0.000087 34O 2dxz -0.000010 0.000019 0.000014 0.000119 -0.000042 0.000142 34O 2dyz -0.000012 0.000011 0.000021 0.000070 0.000240 -0.000183 34O 2dx2y2 0.000022 -0.000033 -0.000042 0.000010 -0.000016 -0.000055 34O 2dxy -0.000015 0.000010 0.000011 -0.000295 0.000176 -0.000245 34O 1f0 0.000002 -0.000001 -0.000003 0.000013 -0.000059 0.000050 34O 1f+1 -0.000001 0.000001 0.000002 0.000008 0.000021 -0.000014 34O 1f-1 -0.000001 -0.000002 -0.000001 0.000010 -0.000016 0.000018 34O 1f+2 0.000002 0.000000 -0.000002 0.000007 -0.000050 0.000062 34O 1f-2 0.000001 -0.000001 -0.000001 -0.000010 -0.000068 0.000067 34O 1f+3 0.000000 0.000003 0.000005 0.000024 0.000077 -0.000061 34O 1f-3 0.000003 -0.000002 -0.000002 0.000004 -0.000022 0.000031 35O 1s -0.000003 -0.000000 -0.000000 0.000000 0.000028 -0.000027 35O 2s 0.000044 0.000001 0.000001 -0.000002 0.000016 -0.000031 35O 3s -0.000525 -0.000035 -0.000009 0.000013 0.000493 -0.000262 35O 4s 0.002214 0.000097 -0.000018 -0.000086 -0.001744 0.000980 35O 5s -0.001752 0.001708 0.001580 0.001657 0.000585 -0.001968 35O 1pz -0.000041 -0.000007 0.000004 -0.000008 -0.000006 -0.000020 35O 1px -0.000048 -0.000012 0.000002 -0.000010 0.000018 0.000030 35O 1py -0.000065 -0.000010 -0.000011 -0.000001 0.000006 -0.000004 35O 2pz 0.000387 0.000084 0.000018 0.000069 0.000306 -0.000185 35O 2px 0.000551 0.000188 0.000061 0.000125 -0.000384 -0.000154 35O 2py 0.000529 0.000127 0.000093 0.000064 0.000027 -0.000159 35O 3pz 0.000873 -0.000275 -0.000173 -0.000253 -0.001021 0.001375 35O 3px -0.000317 0.000788 0.000812 0.000796 -0.001432 0.000969 35O 3py 0.000024 0.000128 0.000103 0.000135 -0.001092 0.001141 35O 1dz2 0.000009 -0.000001 -0.000000 0.000001 0.000018 -0.000007 35O 1dxz -0.000042 -0.000001 0.000001 0.000003 -0.000000 -0.000015 35O 1dyz 0.000004 -0.000005 -0.000003 -0.000003 0.000030 -0.000026 35O 1dx2y2 0.000008 -0.000003 -0.000004 -0.000002 -0.000007 0.000007 35O 1dxy -0.000004 -0.000004 -0.000001 0.000002 0.000003 -0.000015 35O 2dz2 -0.000030 -0.000020 -0.000011 -0.000023 -0.000058 0.000076 35O 2dxz 0.000272 0.000024 0.000009 0.000001 -0.000038 0.000147 35O 2dyz 0.000063 0.000031 0.000017 0.000018 -0.000259 0.000247 35O 2dx2y2 -0.000040 0.000040 0.000028 0.000036 -0.000053 -0.000059 35O 2dxy 0.000080 0.000055 0.000025 0.000020 -0.000151 0.000134 35O 1f0 -0.000002 -0.000002 -0.000003 -0.000000 0.000006 -0.000015 35O 1f+1 0.000026 -0.000002 0.000000 -0.000003 0.000042 -0.000031 35O 1f-1 -0.000006 -0.000006 -0.000003 -0.000002 0.000096 -0.000093 35O 1f+2 0.000000 0.000002 0.000001 0.000002 -0.000054 0.000062 35O 1f-2 0.000009 0.000001 0.000000 0.000001 0.000039 -0.000030 35O 1f+3 -0.000007 -0.000002 -0.000001 -0.000002 0.000027 -0.000013 35O 1f-3 0.000015 -0.000003 -0.000001 -0.000002 0.000029 -0.000020 30 31 32 33 34 35 -2.80071 -2.80061 -2.80047 -2.80036 -2.79593 -2.79464 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000003 -0.000003 0.000005 0.000004 0.000066 0.000002 0Cu 2s -0.000009 0.000009 -0.000021 -0.000016 -0.000355 -0.000055 0Cu 3s 0.000020 -0.000018 0.000020 0.000017 0.000178 -0.000095 0Cu 4s -0.000000 -0.000002 0.000044 0.000032 0.000935 0.000150 0Cu 5s 0.000016 -0.000030 -0.000110 -0.000081 0.000474 0.000058 0Cu 6s 0.000002 0.000021 -0.000036 -0.000033 -0.000528 -0.001382 0Cu 1pz 0.251912 -0.258190 0.049656 0.038048 0.081066 0.081384 0Cu 1px 0.085182 -0.089412 -0.035881 -0.038307 -0.253705 -0.254576 0Cu 1py -0.024176 0.035683 0.266484 0.263750 -0.048546 -0.049457 0Cu 2pz -0.580645 0.595098 -0.114454 -0.087696 -0.186777 -0.187519 0Cu 2px -0.196343 0.206087 0.082703 0.088293 0.584552 0.586584 0Cu 2py 0.055723 -0.082246 -0.614240 -0.607923 0.111853 0.113958 0Cu 3pz -0.165592 0.169853 -0.032649 -0.025031 -0.053403 -0.053702 0Cu 3px -0.055978 0.058808 0.023604 0.025223 0.167072 0.167941 0Cu 3py 0.015893 -0.023465 -0.175145 -0.173484 0.031951 0.032624 0Cu 1dz2 -0.000070 0.000057 -0.000003 0.000000 0.000062 0.000012 0Cu 1dxz 0.000115 -0.000091 0.000032 0.000022 0.000104 0.000037 0Cu 1dyz 0.000029 -0.000024 -0.000049 -0.000040 0.000019 0.000006 0Cu 1dx2y2 0.000044 -0.000036 -0.000035 -0.000024 -0.000139 -0.000037 0Cu 1dxy -0.000006 0.000012 0.000127 0.000099 -0.000046 -0.000004 0Cu 2dz2 0.000089 -0.000044 0.000022 0.000016 -0.000010 0.000052 0Cu 2dxz -0.000142 0.000071 -0.000037 -0.000017 0.000027 0.000112 0Cu 2dyz -0.000036 0.000016 0.000057 0.000031 0.000001 0.000015 0Cu 2dx2y2 -0.000072 0.000046 0.000053 0.000019 -0.000009 -0.000139 0Cu 2dxy -0.000007 -0.000005 -0.000165 -0.000082 0.000019 -0.000032 0Cu 3dz2 -0.000062 -0.000015 0.000002 -0.000000 0.000480 0.000017 0Cu 3dxz 0.000097 0.000036 0.000043 -0.000001 0.000622 -0.000000 0Cu 3dyz 0.000016 0.000054 -0.000033 0.000015 0.000125 0.000010 0Cu 3dx2y2 0.000045 0.000014 -0.000080 0.000004 -0.000931 0.000013 0Cu 3dxy -0.000004 0.000032 0.000114 -0.000034 -0.000372 0.000014 0Cu 4pz -0.004850 0.004343 -0.000897 -0.000602 -0.001447 -0.001247 0Cu 4px -0.001704 0.001544 0.000604 0.000547 0.004818 0.004059 0Cu 4py 0.000508 -0.000657 -0.005152 -0.004479 0.001017 0.000803 0Cu 4dz2 -0.000087 -0.000058 0.000023 0.000016 0.000164 0.000069 0Cu 4dxz 0.000442 -0.000203 0.000214 0.000118 0.000162 0.000074 0Cu 4dyz 0.000882 -0.000729 -0.000078 -0.000032 0.000026 0.000024 0Cu 4dx2y2 0.000291 -0.000149 -0.000213 -0.000107 -0.000169 -0.000069 0Cu 4dxy 0.000250 -0.000196 0.000640 0.000330 0.000039 0.000075 0Cu 1f0 -0.001075 0.001147 0.000876 0.000911 -0.000351 -0.000367 0Cu 1f+1 -0.000756 0.000783 0.000036 0.000067 0.000311 0.000321 0Cu 1f-1 0.001050 -0.001032 0.001373 0.001311 0.000079 0.000078 0Cu 1f+2 -0.000950 0.001008 0.000600 0.000632 0.000458 0.000473 0Cu 1f-2 0.000114 -0.000088 0.000734 0.000720 0.000189 0.000194 0Cu 1f+3 0.000457 -0.000469 0.000103 0.000080 0.000532 0.000552 0Cu 1f-3 -0.000170 0.000147 -0.000727 -0.000711 0.000361 0.000376 1Cu 1s -0.000004 -0.000004 -0.000004 0.000004 0.000066 -0.000002 1Cu 2s 0.000012 0.000013 0.000019 -0.000016 -0.000356 0.000056 1Cu 3s -0.000024 -0.000023 -0.000017 0.000016 0.000180 0.000094 1Cu 4s -0.000003 -0.000010 -0.000042 0.000032 0.000936 -0.000148 1Cu 5s -0.000011 -0.000009 0.000110 -0.000080 0.000474 -0.000054 1Cu 6s 0.000001 0.000026 0.000031 -0.000031 -0.000531 0.001380 1Cu 1pz 0.261578 0.254362 0.014513 -0.024892 -0.081583 0.081368 1Cu 1px 0.085975 0.081346 -0.046845 0.043549 0.254354 -0.253741 1Cu 1py -0.010497 0.000835 0.264682 -0.268804 0.048765 -0.049371 1Cu 2pz -0.602922 -0.586276 -0.033452 0.057372 0.187970 -0.187482 1Cu 2px -0.198172 -0.187496 0.107973 -0.100374 -0.586048 0.584660 1Cu 2py 0.024195 -0.001926 -0.610086 0.619572 -0.112358 0.113760 1Cu 3pz -0.171951 -0.167338 -0.009532 0.016386 0.053745 -0.053691 1Cu 3px -0.056497 -0.053504 0.030813 -0.028667 -0.167500 0.167391 1Cu 3py 0.006893 -0.000539 -0.173960 0.176805 -0.032096 0.032568 1Cu 1dz2 0.000074 0.000056 -0.000004 0.000003 0.000062 -0.000011 1Cu 1dxz -0.000118 -0.000091 -0.000020 0.000017 0.000106 -0.000038 1Cu 1dyz -0.000027 -0.000016 0.000052 -0.000044 0.000019 -0.000006 1Cu 1dx2y2 -0.000043 -0.000030 0.000040 -0.000027 -0.000139 0.000037 1Cu 1dxy 0.000000 -0.000005 -0.000127 0.000101 -0.000047 0.000005 1Cu 2dz2 -0.000090 -0.000043 -0.000015 0.000011 -0.000010 -0.000052 1Cu 2dxz 0.000145 0.000071 0.000027 -0.000009 0.000028 -0.000113 1Cu 2dyz 0.000034 0.000007 -0.000057 0.000033 0.000000 -0.000015 1Cu 2dx2y2 0.000072 0.000036 -0.000058 0.000023 -0.000009 0.000139 1Cu 2dxy 0.000012 0.000017 0.000163 -0.000084 0.000018 0.000032 1Cu 3dz2 0.000061 -0.000018 0.000001 0.000003 0.000479 -0.000013 1Cu 3dxz -0.000096 0.000033 -0.000047 -0.000005 0.000623 0.000001 1Cu 3dyz -0.000016 0.000058 0.000028 0.000012 0.000128 -0.000007 1Cu 3dx2y2 -0.000044 0.000027 0.000078 0.000001 -0.000929 -0.000017 1Cu 3dxy 0.000005 0.000016 -0.000117 -0.000032 -0.000371 -0.000014 1Cu 4pz -0.005013 -0.004269 -0.000304 0.000350 0.001451 -0.001243 1Cu 4px -0.001727 -0.001401 0.000798 -0.000651 -0.004831 0.004046 1Cu 4py 0.000265 -0.000053 -0.005124 0.004582 -0.001018 0.000799 1Cu 4dz2 0.000088 -0.000062 -0.000019 0.000026 0.000168 -0.000072 1Cu 4dxz -0.000456 -0.000217 -0.000181 0.000093 0.000160 -0.000070 1Cu 4dyz -0.000896 -0.000681 0.000157 -0.000070 0.000039 -0.000035 1Cu 4dx2y2 -0.000282 -0.000103 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-0.000267 0.000383 -0.000375 0.000035 -0.000033 30O 3s 0.000055 0.000068 -0.000106 0.000111 -0.000045 0.000062 30O 4s 0.001427 0.001010 -0.001698 0.001410 0.000012 -0.000221 30O 5s -0.001910 0.000184 0.002200 -0.000313 0.000265 0.000641 30O 1pz 0.000199 0.000180 -0.000308 0.000298 0.000004 -0.000003 30O 1px 0.000139 0.000089 -0.000185 0.000138 -0.000058 0.000023 30O 1py -0.000368 -0.000322 0.000441 -0.000419 0.000011 -0.000004 30O 2pz 0.000340 0.000279 -0.000666 0.000617 -0.000102 0.000085 30O 2px 0.000136 0.000331 -0.000211 0.000456 -0.000089 0.000205 30O 2py -0.000746 -0.000682 0.000837 -0.000837 0.000160 -0.000162 30O 3pz -0.000260 -0.000214 0.000085 -0.000134 -0.000311 -0.000140 30O 3px -0.000391 0.000295 0.000655 -0.000026 0.000292 0.000196 30O 3py 0.000462 0.000234 -0.000358 0.000244 0.000441 0.000114 30O 1dz2 -0.000011 0.000012 0.000025 -0.000015 0.000007 0.000015 30O 1dxz 0.000042 0.000036 -0.000041 0.000031 0.000001 -0.000006 30O 1dyz -0.000102 -0.000094 0.000126 -0.000116 0.000010 -0.000012 30O 1dx2y2 -0.000055 -0.000061 0.000083 -0.000105 -0.000004 -0.000029 30O 1dxy -0.000060 -0.000035 0.000080 -0.000058 0.000005 0.000018 30O 2dz2 -0.000097 -0.000218 -0.000087 0.000024 0.000025 -0.000126 30O 2dxz -0.000031 -0.000042 -0.000119 0.000117 -0.000132 0.000115 30O 2dyz -0.000083 -0.000071 0.000216 -0.000245 -0.000060 0.000076 30O 2dx2y2 -0.000225 -0.000108 0.000117 0.000048 -0.000005 0.000183 30O 2dxy -0.000059 -0.000118 0.000048 -0.000122 0.000180 -0.000242 30O 1f0 -0.000039 -0.000036 0.000029 -0.000023 0.000013 -0.000011 30O 1f+1 -0.000013 -0.000027 -0.000015 0.000009 0.000002 -0.000014 30O 1f-1 0.000037 0.000041 0.000066 -0.000079 -0.000020 0.000021 30O 1f+2 -0.000059 -0.000069 0.000066 -0.000083 -0.000024 0.000017 30O 1f-2 -0.000009 -0.000003 0.000045 -0.000045 0.000038 -0.000044 30O 1f+3 0.000034 0.000016 -0.000021 -0.000001 -0.000041 0.000028 30O 1f-3 -0.000050 -0.000060 0.000022 -0.000024 -0.000032 0.000036 31O 1s 0.000137 -0.000146 -0.000156 -0.000158 0.000015 0.000014 31O 2s 0.000304 -0.000327 -0.000349 -0.000354 0.000034 0.000032 31O 3s -0.000059 0.000085 0.000098 0.000108 -0.000044 -0.000062 31O 4s -0.001468 0.001277 0.001564 0.001305 0.000013 0.000222 31O 5s 0.001938 -0.000181 -0.002195 -0.000172 0.000261 -0.000624 31O 1pz 0.000209 -0.000228 -0.000286 -0.000284 -0.000005 -0.000003 31O 1px 0.000144 -0.000119 -0.000173 -0.000128 0.000058 0.000023 31O 1py -0.000379 0.000392 0.000400 0.000393 -0.000010 -0.000003 31O 2pz 0.000365 -0.000380 -0.000631 -0.000589 0.000100 0.000084 31O 2px 0.000150 -0.000361 -0.000173 -0.000445 0.000090 0.000204 31O 2py -0.000768 0.000815 0.000747 0.000783 -0.000158 -0.000161 31O 3pz -0.000260 0.000230 0.000056 0.000119 0.000312 -0.000140 31O 3px -0.000406 -0.000190 0.000681 -0.000010 -0.000293 0.000188 31O 3py 0.000463 -0.000291 -0.000323 -0.000214 -0.000442 0.000116 31O 1dz2 0.000012 0.000008 -0.000026 -0.000014 0.000007 -0.000015 31O 1dxz -0.000043 0.000043 0.000037 0.000028 0.000001 0.000006 31O 1dyz 0.000105 -0.000113 -0.000114 -0.000109 0.000010 0.000012 31O 1dx2y2 0.000058 -0.000073 -0.000076 -0.000100 -0.000004 0.000028 31O 1dxy 0.000062 -0.000047 -0.000075 -0.000054 0.000005 -0.000018 31O 2dz2 0.000089 -0.000207 0.000116 0.000028 0.000025 0.000125 31O 2dxz 0.000023 -0.000025 0.000126 0.000118 -0.000132 -0.000116 31O 2dyz 0.000093 -0.000102 -0.000208 -0.000236 -0.000060 -0.000078 31O 2dx2y2 0.000218 -0.000129 -0.000099 0.000063 -0.000006 -0.000184 31O 2dxy 0.000063 -0.000127 -0.000034 -0.000117 0.000179 0.000242 31O 1f0 -0.000039 0.000041 0.000024 0.000021 -0.000013 -0.000011 31O 1f+1 -0.000012 0.000025 -0.000019 -0.000009 -0.000002 -0.000014 31O 1f-1 0.000032 -0.000033 0.000072 0.000080 0.000020 0.000021 31O 1f+2 -0.000061 0.000079 0.000057 0.000078 0.000024 0.000017 31O 1f-2 -0.000012 0.000010 0.000045 0.000044 -0.000038 -0.000044 31O 1f+3 0.000034 -0.000020 -0.000019 0.000003 0.000040 0.000028 31O 1f-3 -0.000049 0.000063 0.000013 0.000021 0.000033 0.000036 32O 1s 0.000001 0.000002 0.000003 -0.000003 -0.000074 0.000074 32O 2s 0.000003 0.000003 0.000007 -0.000006 -0.000131 0.000131 32O 3s -0.000001 -0.000000 0.000011 -0.000010 -0.000215 0.000239 32O 4s 0.000007 0.000005 -0.000011 0.000019 0.000745 -0.000952 32O 5s -0.000057 -0.000066 -0.000447 0.000324 0.000359 0.000069 32O 1pz -0.000003 -0.000000 0.000001 -0.000001 -0.000021 0.000029 32O 1px -0.000002 -0.000002 -0.000001 0.000001 0.000061 -0.000083 32O 1py 0.000001 -0.000000 -0.000008 0.000005 0.000008 -0.000007 32O 2pz -0.000142 -0.000134 -0.000012 0.000013 -0.000208 0.000194 32O 2px -0.000064 -0.000060 0.000027 -0.000015 0.000604 -0.000577 32O 2py -0.000004 -0.000003 -0.000061 0.000069 0.000207 -0.000218 32O 3pz -0.000392 -0.000250 -0.000020 0.000006 -0.000016 -0.000041 32O 3px -0.000154 -0.000117 -0.000033 0.000044 0.000112 0.000064 32O 3py 0.000010 -0.000005 -0.000261 0.000152 0.000193 -0.000041 32O 1dz2 -0.000011 -0.000011 0.000002 -0.000001 0.000021 -0.000011 32O 1dxz 0.000016 0.000016 0.000004 -0.000004 0.000032 -0.000016 32O 1dyz 0.000016 0.000013 -0.000007 0.000006 0.000007 -0.000004 32O 1dx2y2 0.000008 0.000008 -0.000007 0.000007 -0.000048 0.000025 32O 1dxy 0.000005 0.000005 0.000020 -0.000020 -0.000021 0.000013 32O 2dz2 0.000032 0.000040 -0.000026 0.000017 -0.000171 0.000129 32O 2dxz -0.000051 -0.000058 -0.000030 0.000030 -0.000289 0.000222 32O 2dyz -0.000133 -0.000109 0.000028 -0.000028 -0.000054 0.000041 32O 2dx2y2 -0.000032 -0.000035 0.000033 -0.000033 0.000457 -0.000356 32O 2dxy -0.000049 -0.000045 -0.000090 0.000098 0.000155 -0.000122 32O 1f0 0.000006 0.000007 -0.000004 0.000002 0.000076 -0.000071 32O 1f+1 0.000019 0.000019 0.000002 -0.000003 -0.000049 0.000046 32O 1f-1 0.000001 0.000002 -0.000006 0.000004 0.000007 -0.000007 32O 1f+2 -0.000009 -0.000010 -0.000003 0.000004 -0.000103 0.000094 32O 1f-2 -0.000004 -0.000005 0.000012 -0.000013 -0.000021 0.000019 32O 1f+3 0.000008 0.000008 -0.000009 0.000011 -0.000117 0.000105 32O 1f-3 0.000002 0.000004 0.000033 -0.000033 -0.000053 0.000049 33O 1s 0.000162 -0.000160 0.000149 0.000139 0.000017 0.000016 33O 2s 0.000363 -0.000358 0.000335 0.000313 0.000040 0.000038 33O 3s -0.000116 0.000119 -0.000111 -0.000110 -0.000048 -0.000078 33O 4s -0.001575 0.001311 -0.001427 -0.001139 0.000003 0.000256 33O 5s 0.002174 -0.000358 0.001895 0.000314 0.000192 -0.000533 33O 1pz 0.000426 -0.000410 0.000420 0.000385 0.000011 0.000006 33O 1px 0.000070 -0.000030 0.000078 0.000044 0.000053 0.000025 33O 1py 0.000326 -0.000298 0.000258 0.000225 0.000029 0.000012 33O 2pz 0.000822 -0.000798 0.000862 0.000784 0.000170 0.000177 33O 2px -0.000042 -0.000199 0.000054 0.000220 0.000075 0.000138 33O 2py 0.000636 -0.000723 0.000415 0.000452 0.000129 0.000174 33O 3pz -0.000132 0.000162 -0.000194 -0.000178 0.000550 -0.000034 33O 3px -0.000730 0.000128 -0.000531 -0.000011 -0.000408 0.000094 33O 3py -0.000390 0.000175 -0.000356 -0.000123 0.000208 0.000037 33O 1dz2 -0.000089 0.000105 -0.000073 -0.000068 -0.000002 -0.000023 33O 1dxz -0.000036 0.000024 -0.000023 -0.000007 0.000000 0.000018 33O 1dyz -0.000136 0.000120 -0.000128 -0.000116 -0.000011 -0.000006 33O 1dx2y2 0.000034 -0.000040 0.000043 0.000053 -0.000005 0.000012 33O 1dxy -0.000027 0.000003 -0.000025 -0.000005 -0.000007 0.000024 33O 2dz2 -0.000053 -0.000061 -0.000228 -0.000195 0.000035 0.000146 33O 2dxz 0.000024 -0.000006 -0.000086 -0.000114 -0.000199 -0.000245 33O 2dyz -0.000209 0.000260 -0.000112 -0.000105 -0.000038 -0.000027 33O 2dx2y2 0.000184 -0.000096 0.000003 -0.000094 0.000075 -0.000028 33O 2dxy 0.000029 0.000096 0.000022 -0.000090 -0.000092 -0.000228 33O 1f0 -0.000015 0.000014 0.000071 0.000085 -0.000024 -0.000025 33O 1f+1 -0.000009 0.000031 0.000019 0.000009 0.000035 0.000027 33O 1f-1 0.000068 -0.000071 0.000077 0.000077 0.000002 0.000001 33O 1f+2 -0.000072 0.000085 -0.000009 -0.000007 -0.000002 -0.000006 33O 1f-2 -0.000011 0.000023 0.000015 0.000008 0.000051 0.000055 33O 1f+3 0.000000 0.000014 -0.000005 -0.000013 0.000025 0.000019 33O 1f-3 0.000023 -0.000012 -0.000005 -0.000019 -0.000001 -0.000016 34O 1s 0.000136 0.000123 -0.000176 0.000172 0.000018 -0.000017 34O 2s 0.000305 0.000277 -0.000394 0.000386 0.000043 -0.000039 34O 3s -0.000105 -0.000096 0.000119 -0.000127 -0.000048 0.000075 34O 4s -0.001302 -0.000998 0.001743 -0.001440 -0.000026 -0.000222 34O 5s 0.001842 0.000258 -0.002254 0.000403 0.000267 0.000535 34O 1pz 0.000205 0.000166 -0.000318 0.000286 0.000034 -0.000016 34O 1px 0.000143 0.000152 -0.000198 0.000219 -0.000038 0.000015 34O 1py -0.000380 -0.000322 0.000455 -0.000419 -0.000043 0.000021 34O 2pz 0.000289 0.000355 -0.000585 0.000679 0.000135 -0.000171 34O 2px 0.000395 0.000189 -0.000507 0.000312 0.000038 0.000034 34O 2py -0.000735 -0.000747 0.000785 -0.000871 -0.000177 0.000218 34O 3pz -0.000433 -0.000148 0.000432 -0.000140 0.000056 -0.000015 34O 3px 0.000494 0.000038 -0.000280 -0.000186 0.000584 0.000174 34O 3py 0.000389 0.000140 -0.000536 0.000241 -0.000292 -0.000004 34O 1dz2 0.000009 -0.000001 -0.000028 0.000033 0.000006 -0.000006 34O 1dxz -0.000040 -0.000053 0.000053 -0.000064 0.000001 0.000024 34O 1dyz 0.000108 0.000083 -0.000131 0.000103 0.000015 0.000008 34O 1dx2y2 0.000057 0.000041 -0.000085 0.000081 0.000002 0.000003 34O 1dxy 0.000064 0.000073 -0.000084 0.000100 0.000003 -0.000032 34O 2dz2 0.000138 0.000187 0.000068 -0.000067 -0.000088 0.000071 34O 2dxz -0.000060 0.000064 0.000140 -0.000054 0.000022 -0.000154 34O 2dyz 0.000028 0.000093 -0.000163 0.000277 0.000082 -0.000157 34O 2dx2y2 0.000180 0.000169 -0.000047 0.000000 0.000175 -0.000145 34O 2dxy 0.000127 0.000038 -0.000161 0.000043 -0.000098 0.000242 34O 1f0 -0.000038 -0.000048 0.000040 -0.000052 -0.000005 0.000017 34O 1f+1 -0.000018 -0.000022 -0.000023 0.000029 0.000006 -0.000007 34O 1f-1 0.000052 0.000061 0.000040 -0.000044 -0.000024 0.000026 34O 1f+2 -0.000035 -0.000022 0.000024 -0.000010 -0.000044 0.000041 34O 1f-2 -0.000025 -0.000016 0.000076 -0.000076 0.000014 -0.000026 34O 1f+3 0.000057 0.000066 -0.000043 0.000052 -0.000016 0.000013 34O 1f-3 -0.000020 -0.000008 -0.000016 0.000041 -0.000046 0.000038 35O 1s 0.000171 0.000169 0.000122 -0.000130 0.000015 -0.000014 35O 2s 0.000380 0.000378 0.000273 -0.000291 0.000036 -0.000033 35O 3s -0.000080 -0.000102 -0.000073 0.000087 -0.000039 0.000054 35O 4s -0.001806 -0.001448 -0.001263 0.001083 -0.000018 -0.000193 35O 5s 0.002268 0.000134 0.001889 -0.000221 0.000268 0.000647 35O 1pz 0.000447 0.000413 0.000348 -0.000337 0.000037 -0.000013 35O 1px 0.000077 0.000109 0.000069 -0.000099 -0.000046 0.000018 35O 1py 0.000344 0.000330 0.000207 -0.000218 0.000006 -0.000002 35O 2pz 0.000760 0.000898 0.000642 -0.000787 0.000187 -0.000242 35O 2px 0.000245 0.000051 0.000277 -0.000094 0.000002 0.000100 35O 2py 0.000701 0.000684 0.000363 -0.000400 0.000112 -0.000115 35O 3pz -0.000671 -0.000166 -0.000470 0.000100 0.000143 0.000032 35O 3px 0.000140 -0.000361 0.000414 0.000062 0.000479 0.000236 35O 3py -0.000312 -0.000212 -0.000195 0.000126 0.000324 0.000086 35O 1dz2 -0.000092 -0.000083 -0.000054 0.000039 -0.000006 -0.000008 35O 1dxz -0.000037 -0.000067 -0.000021 0.000044 0.000004 0.000034 35O 1dyz -0.000138 -0.000123 -0.000109 0.000108 -0.000011 0.000003 35O 1dx2y2 0.000040 0.000043 0.000032 -0.000047 -0.000005 -0.000011 35O 1dxy -0.000030 -0.000039 -0.000018 0.000026 -0.000004 0.000016 35O 2dz2 0.000015 -0.000010 -0.000187 0.000244 -0.000125 0.000147 35O 2dxz -0.000092 0.000086 -0.000151 0.000027 0.000092 -0.000272 35O 2dyz -0.000236 -0.000279 -0.000057 0.000095 -0.000038 0.000044 35O 2dx2y2 0.000143 0.000072 0.000011 0.000095 0.000085 0.000028 35O 2dxy -0.000049 -0.000031 -0.000066 0.000046 0.000136 -0.000170 35O 1f0 -0.000040 -0.000059 0.000040 -0.000031 0.000031 -0.000024 35O 1f+1 0.000020 0.000023 0.000049 -0.000059 -0.000025 0.000029 35O 1f-1 0.000059 0.000061 0.000059 -0.000066 0.000032 -0.000038 35O 1f+2 -0.000067 -0.000052 0.000011 -0.000027 -0.000021 0.000008 35O 1f-2 0.000039 0.000052 0.000046 -0.000060 -0.000041 0.000042 35O 1f+3 0.000029 0.000045 0.000004 -0.000022 -0.000020 0.000009 35O 1f-3 0.000024 0.000026 -0.000012 0.000014 0.000009 -0.000012 36 37 38 39 40 41 -1.05861 -1.05241 -1.05213 -1.04822 -1.01252 -1.01235 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.002475 0.000016 -0.000005 0.000035 0.000851 -0.000734 0Cu 2s -0.008076 -0.000043 0.000006 -0.000112 -0.002870 0.002395 0Cu 3s 0.018144 0.000131 -0.000050 0.000257 0.006084 -0.005398 0Cu 4s 0.015407 0.000018 0.000052 0.000212 0.006318 -0.004734 0Cu 5s -0.055384 -0.000054 -0.000030 -0.001016 -0.020642 0.017571 0Cu 6s 0.000328 -0.001307 0.002382 0.000014 -0.007062 0.006351 0Cu 1pz -0.000636 -0.006956 -0.002450 0.000065 0.001003 -0.001205 0Cu 1px 0.002077 -0.001614 -0.002227 0.000043 -0.002976 0.003423 0Cu 1py 0.000381 -0.002917 0.006985 0.000044 -0.000408 0.000286 0Cu 2pz 0.001653 0.018428 0.006494 -0.000175 -0.002639 0.003144 0Cu 2px -0.005397 0.004286 0.005894 -0.000113 0.007859 -0.008944 0Cu 2py -0.000983 0.007730 -0.018513 -0.000113 0.001123 -0.000770 0Cu 3pz 0.000357 0.001368 0.000446 0.000016 -0.000419 0.000713 0Cu 3px -0.001172 0.000241 0.000481 -0.000011 0.001009 -0.001945 0Cu 3py -0.000270 0.000561 -0.001307 -0.000045 -0.000257 0.000042 0Cu 1dz2 -0.002224 -0.001690 -0.000575 0.004186 0.001372 -0.001873 0Cu 1dxz -0.002888 0.002693 0.000790 -0.000641 0.002223 -0.002895 0Cu 1dyz -0.000688 0.000167 0.001067 0.010559 0.000189 -0.000330 0Cu 1dx2y2 0.004231 0.000495 0.001486 0.001462 -0.003191 0.004188 0Cu 1dxy 0.001802 0.001398 -0.002843 0.004171 -0.000559 0.000938 0Cu 2dz2 -0.001408 -0.001070 -0.000367 0.002837 0.000627 -0.001136 0Cu 2dxz -0.001840 0.001678 0.000499 -0.000399 0.001044 -0.001686 0Cu 2dyz -0.000420 0.000109 0.000639 0.007204 0.000083 -0.000233 0Cu 2dx2y2 0.002698 0.000310 0.000915 0.001002 -0.001493 0.002426 0Cu 2dxy 0.001093 0.000861 -0.001755 0.002863 -0.000244 0.000638 0Cu 3dz2 -0.002890 -0.001712 -0.000610 0.004284 0.002020 -0.002022 0Cu 3dxz -0.003757 0.002802 0.000808 -0.000755 0.003279 -0.003462 0Cu 3dyz -0.000904 0.000128 0.001188 0.010815 0.000304 -0.000254 0Cu 3dx2y2 0.005469 0.000499 0.001600 0.001479 -0.004745 0.005095 0Cu 3dxy 0.002447 0.001486 -0.003052 0.004212 -0.000904 0.000983 0Cu 4pz -0.001880 -0.012979 -0.004383 -0.000004 0.004178 -0.005252 0Cu 4px 0.006740 -0.002657 -0.004388 0.000208 -0.009946 0.013424 0Cu 4py 0.001423 -0.005347 0.012785 0.000337 0.001715 -0.000834 0Cu 4dz2 -0.002772 -0.001173 -0.000501 0.000042 -0.001121 -0.001207 0Cu 4dxz -0.003792 0.000577 -0.000249 -0.000260 -0.002584 -0.000932 0Cu 4dyz -0.000621 -0.003137 -0.001588 -0.000073 -0.000287 -0.000019 0Cu 4dx2y2 0.005996 -0.000894 0.000861 0.000415 0.006160 -0.000976 0Cu 4dxy 0.002943 -0.001479 -0.000183 0.000012 0.005348 -0.004182 0Cu 1f0 -0.000075 0.000031 0.000302 0.000064 -0.000104 0.000102 0Cu 1f+1 0.000057 -0.000056 0.000026 -0.000084 0.000071 -0.000073 0Cu 1f-1 0.000007 -0.000457 0.000193 0.000102 0.000006 -0.000017 0Cu 1f+2 0.000086 0.000309 0.000264 0.000064 0.000142 -0.000147 0Cu 1f-2 0.000035 -0.000100 0.000304 -0.000190 0.000033 -0.000038 0Cu 1f+3 0.000106 -0.000131 -0.000210 0.000017 0.000168 -0.000172 0Cu 1f-3 0.000067 0.000001 0.000067 0.000116 0.000061 -0.000059 1Cu 1s 0.002475 0.000005 0.000012 0.000028 -0.000932 -0.000626 1Cu 2s -0.008077 -0.000025 -0.000030 -0.000089 0.003135 0.002032 1Cu 3s 0.018150 0.000024 0.000102 0.000206 -0.006682 -0.004624 1Cu 4s 0.015404 0.000112 -0.000005 0.000163 -0.006840 -0.003938 1Cu 5s -0.055331 -0.000390 -0.000108 -0.000837 0.022595 0.014953 1Cu 6s 0.000309 0.001313 -0.002382 -0.000026 0.007769 0.005461 1Cu 1pz 0.000701 -0.006969 -0.002428 -0.000028 0.001147 0.001078 1Cu 1px -0.002054 -0.001635 -0.002224 -0.000058 -0.003360 -0.003038 1Cu 1py -0.000381 -0.002931 0.006974 0.000051 -0.000445 -0.000238 1Cu 2pz -0.001825 0.018463 0.006438 0.000079 -0.003016 -0.002811 1Cu 2px 0.005336 0.004341 0.005885 0.000153 0.008861 0.007926 1Cu 2py 0.000984 0.007765 -0.018483 -0.000139 0.001222 0.000637 1Cu 3pz -0.000369 0.001365 0.000443 -0.000025 -0.000507 -0.000664 1Cu 3px 0.001166 0.000249 0.000482 0.000020 0.001234 0.001808 1Cu 3py 0.000268 0.000562 -0.001305 0.000024 -0.000256 -0.000006 1Cu 1dz2 -0.002254 0.001700 0.000528 0.004203 -0.001577 -0.001683 1Cu 1dxz -0.002863 -0.002713 -0.000794 -0.000607 -0.002565 -0.002619 1Cu 1dyz -0.000712 -0.000091 -0.001184 0.010545 -0.000235 -0.000305 1Cu 1dx2y2 0.004237 -0.000450 -0.001491 0.001446 0.003660 0.003766 1Cu 1dxy 0.001792 -0.001340 0.002806 0.004207 0.000677 0.000876 1Cu 2dz2 -0.001428 0.001077 0.000334 0.002848 -0.000754 -0.001047 1Cu 2dxz -0.001825 -0.001691 -0.000502 -0.000377 -0.001244 -0.001554 1Cu 2dyz -0.000437 -0.000056 -0.000721 0.007195 -0.000118 -0.000224 1Cu 2dx2y2 0.002701 -0.000280 -0.000920 0.000991 0.001766 0.002223 1Cu 2dxy 0.001086 -0.000824 0.001728 0.002886 0.000323 0.000610 1Cu 3dz2 -0.002918 0.001724 0.000563 0.004308 -0.002232 -0.001748 1Cu 3dxz -0.003729 -0.002831 -0.000811 -0.000715 -0.003687 -0.003060 1Cu 3dyz -0.000926 -0.000052 -0.001299 0.010800 -0.000326 -0.000203 1Cu 3dx2y2 0.005474 -0.000446 -0.001597 0.001460 0.005309 0.004482 1Cu 3dxy 0.002438 -0.001423 0.003021 0.004248 0.001030 0.000884 1Cu 4pz 0.001994 -0.012958 -0.004360 0.000087 0.004841 0.004773 1Cu 4px -0.006687 -0.002696 -0.004373 -0.000266 -0.011469 -0.012105 1Cu 4py -0.001412 -0.005329 0.012772 -0.000149 0.001764 0.000580 1Cu 4dz2 -0.002814 0.001166 0.000468 0.000072 0.000991 -0.001310 1Cu 4dxz -0.003793 -0.000616 0.000285 -0.000227 0.002413 -0.001268 1Cu 4dyz -0.000671 0.003138 0.001518 -0.000068 0.000179 -0.000137 1Cu 4dx2y2 0.005999 0.000902 -0.000880 0.000361 -0.006252 -0.000248 1Cu 4dxy 0.002922 0.001481 0.000156 -0.000014 -0.005815 -0.003507 1Cu 1f0 0.000073 0.000030 0.000303 -0.000061 -0.000116 -0.000089 1Cu 1f+1 -0.000057 -0.000056 0.000026 0.000085 0.000078 0.000063 1Cu 1f-1 -0.000005 -0.000460 0.000193 -0.000096 0.000009 0.000016 1Cu 1f+2 -0.000090 0.000308 0.000263 -0.000064 0.000159 0.000130 1Cu 1f-2 -0.000035 -0.000100 0.000301 0.000193 0.000038 0.000035 1Cu 1f+3 -0.000104 -0.000132 -0.000209 -0.000018 0.000187 0.000150 1Cu 1f-3 -0.000067 0.000000 0.000068 -0.000115 0.000068 0.000052 2C 1s 0.004597 -0.006517 0.001501 -0.004758 -0.000054 0.000258 2C 2s 0.009564 -0.013570 0.003118 -0.009904 -0.000112 0.000548 2C 3s -0.014100 0.019932 -0.004511 0.014774 0.000120 -0.000557 2C 4s -0.011135 0.015242 -0.003811 0.009851 0.000321 -0.002717 2C 5s 0.017761 -0.029747 0.007385 0.012360 -0.003954 0.001254 2C 1pz -0.007413 0.010359 -0.002388 0.007531 0.000139 -0.000390 2C 1px -0.001414 0.001944 -0.000453 0.001430 -0.000193 0.000000 2C 1py -0.004873 0.006894 -0.001564 0.004953 0.000019 -0.000246 2C 2pz -0.002049 0.003740 -0.001224 0.002029 0.000306 -0.001724 2C 2px -0.000231 0.000888 -0.000416 0.000260 -0.000098 -0.000303 2C 2py -0.001454 0.001797 -0.000061 0.001436 0.000013 -0.000912 2C 3pz 0.002293 -0.004901 0.002211 0.004404 -0.000540 0.000527 2C 3px -0.000239 -0.001109 0.000885 0.001282 -0.001793 0.000479 2C 3py 0.003514 -0.004152 -0.001171 0.001503 -0.000760 -0.000703 2C 1dz2 -0.000299 0.000400 -0.000147 0.000301 0.000017 -0.000049 2C 1dxz -0.000081 0.000122 -0.000037 0.000075 -0.000019 0.000002 2C 1dyz -0.000544 0.000735 -0.000150 0.000553 0.000006 -0.000042 2C 1dx2y2 0.000081 -0.000140 -0.000026 -0.000075 -0.000007 0.000019 2C 1dxy -0.000137 0.000171 -0.000060 0.000141 -0.000025 0.000004 2C 2dz2 -0.000158 0.000303 0.000052 -0.000000 0.000187 -0.000410 2C 2dxz -0.000015 -0.000238 0.000099 -0.000001 -0.000247 -0.000148 2C 2dyz 0.000169 0.000486 -0.000253 -0.000413 0.000170 -0.000618 2C 2dx2y2 -0.000252 0.000594 -0.000023 0.000258 0.000040 0.000158 2C 2dxy -0.000110 0.000436 -0.000107 0.000034 -0.000159 -0.000072 2C 1f0 0.000087 -0.000126 0.000004 -0.000093 0.000051 -0.000052 2C 1f+1 0.000293 -0.000414 0.000067 -0.000302 -0.000044 -0.000025 2C 1f-1 -0.000196 0.000284 -0.000058 0.000127 0.000030 -0.000074 2C 1f+2 -0.000140 0.000167 -0.000048 0.000172 -0.000028 0.000045 2C 1f-2 -0.000150 0.000221 -0.000047 0.000145 -0.000056 -0.000005 2C 1f+3 0.000029 -0.000053 0.000008 -0.000059 -0.000031 0.000021 2C 1f-3 0.000167 -0.000206 0.000049 -0.000151 0.000005 -0.000027 3C 1s 0.004474 -0.001427 -0.006542 0.004879 0.000075 0.000243 3C 2s 0.009309 -0.002963 -0.013617 0.010153 0.000154 0.000510 3C 3s -0.013750 0.004311 0.020018 -0.015162 -0.000136 -0.000507 3C 4s -0.010734 0.003473 0.015211 -0.010033 -0.000666 -0.002609 3C 5s 0.018642 -0.006511 -0.031892 -0.010493 0.005449 -0.001004 3C 1pz -0.004222 0.001318 0.006153 -0.004513 -0.000009 -0.000198 3C 1px -0.002770 0.000872 0.004032 -0.002968 -0.000239 -0.000168 3C 1py 0.007155 -0.002251 -0.010297 0.007658 0.000062 0.000338 3C 2pz -0.001216 -0.000016 0.001612 -0.001337 -0.000024 -0.000882 3C 2px -0.000827 0.000196 0.001013 -0.000845 -0.000284 -0.000603 3C 2py 0.001698 -0.001129 -0.003437 0.001754 0.000390 0.001468 3C 3pz 0.003140 0.001333 -0.003943 -0.001181 0.000957 -0.000527 3C 3px 0.002077 0.000217 -0.002235 -0.000828 -0.001502 -0.000504 3C 3py -0.002352 0.002201 0.005482 0.004019 -0.001674 0.000279 3C 1dz2 0.000143 -0.000104 -0.000173 0.000160 0.000008 0.000001 3C 1dxz -0.000125 -0.000003 0.000196 -0.000128 -0.000016 -0.000028 3C 1dyz 0.000484 -0.000130 -0.000666 0.000517 -0.000001 0.000031 3C 1dx2y2 0.000229 -0.000096 -0.000336 0.000241 0.000000 0.000024 3C 1dxy 0.000274 -0.000086 -0.000382 0.000288 0.000023 0.000036 3C 2dz2 0.000176 0.000031 -0.000531 0.000030 0.000180 0.000110 3C 2dxz 0.000191 0.000040 -0.000254 0.000212 -0.000184 -0.000198 3C 2dyz -0.000184 -0.000239 -0.000500 -0.000387 0.000127 0.000456 3C 2dx2y2 0.000026 0.000154 0.000249 -0.000120 -0.000156 0.000341 3C 2dxy -0.000137 -0.000052 -0.000040 -0.000260 0.000335 0.000341 3C 1f0 0.000224 -0.000060 -0.000313 0.000182 0.000011 0.000018 3C 1f+1 0.000095 -0.000029 -0.000100 0.000068 0.000008 -0.000020 3C 1f-1 -0.000046 0.000030 0.000038 -0.000051 -0.000012 0.000001 3C 1f+2 0.000179 -0.000042 -0.000272 0.000155 -0.000037 0.000034 3C 1f-2 -0.000100 0.000025 0.000120 -0.000141 0.000045 0.000049 3C 1f+3 0.000095 -0.000020 -0.000117 0.000129 -0.000066 -0.000060 3C 1f-3 -0.000278 0.000070 0.000415 -0.000314 -0.000049 0.000018 4C 1s 0.031497 -0.043567 0.010041 -0.031293 -0.000313 0.001507 4C 2s 0.066741 -0.092400 0.021294 -0.066362 -0.000669 0.003185 4C 3s -0.108141 0.151114 -0.034817 0.108161 0.000974 -0.003414 4C 4s -0.071395 0.092917 -0.021477 0.069823 0.001979 -0.015326 4C 5s -0.004323 0.007748 -0.001545 -0.005374 0.001824 -0.008344 4C 1pz -0.029647 0.040435 -0.009576 0.028913 0.001551 -0.001520 4C 1px -0.005606 0.007599 -0.001936 0.005476 -0.003949 0.000921 4C 1py -0.020280 0.027742 -0.005978 0.019743 -0.000636 -0.000530 4C 2pz -0.008643 0.010018 -0.002763 0.005377 -0.000157 -0.004428 4C 2px -0.001582 0.002752 -0.000690 0.000805 0.002343 -0.001425 4C 2py -0.006266 0.007947 -0.001242 0.004036 0.000975 -0.003485 4C 3pz 0.007846 -0.021298 0.001859 0.011008 -0.005893 -0.000439 4C 3px 0.001878 -0.002663 -0.000474 0.001833 0.006865 -0.001875 4C 3py 0.004412 -0.012240 0.006903 0.007768 -0.000463 -0.000257 4C 1dz2 0.001461 -0.001999 0.000520 -0.001459 0.000122 0.000027 4C 1dxz 0.003455 -0.004728 0.001127 -0.003385 -0.000244 0.000214 4C 1dyz -0.001865 0.002577 -0.000626 0.001741 0.000046 -0.000189 4C 1dx2y2 -0.005481 0.007531 -0.001683 0.005371 0.000062 -0.000289 4C 1dxy -0.003172 0.004368 -0.001001 0.003073 -0.000154 -0.000133 4C 2dz2 -0.001118 0.000976 -0.001029 0.001047 -0.000312 0.001183 4C 2dxz 0.000393 -0.000416 -0.000303 -0.000753 0.000115 0.001558 4C 2dyz -0.002330 0.002679 -0.000142 0.002657 -0.000153 0.000675 4C 2dx2y2 -0.001218 0.001549 -0.001044 0.001716 0.000092 -0.002160 4C 2dxy -0.001191 0.001601 -0.000400 0.001527 0.000479 -0.000931 4C 1f0 0.001300 -0.001841 0.000353 -0.001303 -0.000031 0.000175 4C 1f+1 0.002612 -0.003681 0.000824 -0.002624 -0.000048 0.000331 4C 1f-1 0.001395 -0.001936 0.000419 -0.001333 -0.000040 0.000031 4C 1f+2 -0.002449 0.003411 -0.000850 0.002433 0.000006 -0.000299 4C 1f-2 0.000381 -0.000509 0.000080 -0.000359 0.000060 -0.000043 4C 1f+3 -0.000196 0.000274 -0.000031 0.000207 -0.000018 -0.000081 4C 1f-3 0.002124 -0.003012 0.000698 -0.002129 -0.000084 0.000291 5C 1s 0.030668 -0.009560 -0.043695 0.032098 0.000429 0.001415 5C 2s 0.064980 -0.020271 -0.092663 0.068061 0.000915 0.002984 5C 3s -0.105050 0.032986 0.151191 -0.110592 -0.001500 -0.002959 5C 4s -0.070362 0.021091 0.094535 -0.072887 -0.001451 -0.015729 5C 5s -0.004356 0.000989 0.009093 0.004627 -0.002901 -0.010834 5C 1pz -0.017565 0.005001 0.024761 -0.018021 0.001046 -0.000512 5C 1px -0.011256 0.003409 0.015836 -0.011549 -0.004135 -0.000905 5C 1py 0.028605 -0.009091 -0.040119 0.029363 -0.000459 0.000929 5C 2pz -0.005541 0.001100 0.007295 -0.003955 -0.001236 -0.002473 5C 2px -0.003185 0.000495 0.003282 -0.002059 0.002725 -0.002212 5C 2py 0.008429 -0.002790 -0.010539 0.005679 0.001329 0.004673 5C 3pz 0.004397 -0.005936 -0.011284 -0.006217 -0.000456 -0.002723 5C 3px 0.002927 -0.003466 -0.008985 -0.004063 0.010572 -0.001338 5C 3py -0.008449 0.000904 0.021293 0.010051 -0.001436 0.004123 5C 1dz2 0.003554 -0.001047 -0.005050 0.003660 0.000105 0.000212 5C 1dxz 0.003214 -0.000974 -0.004559 0.003349 -0.000057 0.000166 5C 1dyz 0.003154 -0.001015 -0.004462 0.003161 -0.000042 0.000192 5C 1dx2y2 -0.004539 0.001442 0.006401 -0.004701 -0.000190 -0.000222 5C 1dxy -0.001094 0.000349 0.001552 -0.001164 0.000219 0.000011 5C 2dz2 0.001658 -0.001257 -0.001813 0.002043 -0.000032 0.001114 5C 2dxz 0.000468 -0.000592 -0.000721 0.000729 0.000249 0.001234 5C 2dyz 0.002567 -0.000276 -0.003335 0.003284 0.000130 0.000136 5C 2dx2y2 0.000026 -0.000451 0.000206 -0.000474 0.000155 -0.002433 5C 2dxy 0.000677 -0.000163 -0.000558 0.000627 -0.000747 -0.000804 5C 1f0 0.000346 -0.000128 -0.000546 0.000418 0.000078 0.000131 5C 1f+1 0.001539 -0.000517 -0.002247 0.001656 -0.000013 0.000265 5C 1f-1 -0.000200 0.000154 0.000264 -0.000206 0.000029 -0.000016 5C 1f+2 -0.000883 0.000238 0.001263 -0.000896 -0.000012 0.000020 5C 1f-2 -0.002219 0.000749 0.003219 -0.002329 -0.000107 -0.000210 5C 1f+3 0.002528 -0.000794 -0.003648 0.002654 0.000023 0.000319 5C 1f-3 -0.002430 0.000754 0.003514 -0.002561 -0.000002 -0.000292 6C 1s 0.030445 0.010075 0.043455 0.032475 -0.000272 0.001473 6C 2s 0.064507 0.021363 0.092156 0.068861 -0.000584 0.003108 6C 3s -0.104275 -0.034760 -0.150356 -0.111893 0.001202 -0.003166 6C 4s -0.069892 -0.022236 -0.094046 -0.073724 -0.000472 -0.015912 6C 5s -0.004289 -0.001023 -0.009176 0.004586 0.001514 -0.011152 6C 1pz 0.017456 0.005301 0.024650 0.018259 0.001092 0.000386 6C 1px 0.011154 0.003580 0.015715 0.011645 -0.004027 0.001426 6C 1py -0.028399 -0.009569 -0.039906 -0.029713 -0.000564 -0.000875 6C 2pz 0.005512 0.001170 0.007277 0.004041 -0.000926 0.002612 6C 2px 0.003158 0.000547 0.003262 0.002041 0.003007 0.001916 6C 2py -0.008373 -0.002903 -0.010512 -0.005777 0.000764 -0.004821 6C 3pz -0.004287 -0.005905 -0.011293 0.006165 -0.000110 0.002710 6C 3px -0.002845 -0.003447 -0.008989 0.004034 0.010703 0.000046 6C 3py 0.008334 0.000866 0.021301 -0.009860 -0.001947 -0.003846 6C 1dz2 0.003539 0.001109 0.005037 0.003714 -0.000081 0.000227 6C 1dxz 0.003171 0.001021 0.004507 0.003369 0.000076 0.000158 6C 1dyz 0.003135 0.001068 0.004444 0.003204 0.000064 0.000187 6C 1dx2y2 -0.004503 -0.001516 -0.006361 -0.004752 0.000164 -0.000247 6C 1dxy -0.001111 -0.000375 -0.001578 -0.001204 -0.000216 0.000038 6C 2dz2 0.001646 0.001287 0.001806 0.002049 0.000171 0.001115 6C 2dxz 0.000454 0.000602 0.000708 0.000732 -0.000101 0.001248 6C 2dyz 0.002552 0.000321 0.003311 0.003323 -0.000112 0.000151 6C 2dx2y2 0.000018 0.000445 -0.000211 -0.000477 -0.000453 -0.002414 6C 2dxy 0.000683 0.000177 0.000564 0.000621 0.000647 -0.000897 6C 1f0 -0.000348 -0.000137 -0.000551 -0.000430 0.000062 -0.000141 6C 1f+1 -0.001522 -0.000541 -0.002227 -0.001668 -0.000045 -0.000264 6C 1f-1 0.000200 0.000158 0.000265 0.000209 0.000031 0.000013 6C 1f+2 0.000877 0.000253 0.001257 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33O 1pz -0.019730 -0.029154 0.005858 0.021554 -0.000983 -0.001484 33O 1px 0.031647 0.043796 -0.010038 -0.031817 0.001367 0.002016 33O 1py 0.000821 0.000268 0.000879 0.000283 -0.000014 -0.000159 33O 2pz -0.014469 -0.022337 0.004317 0.016650 -0.000311 -0.000684 33O 2px 0.025673 0.036210 -0.008386 -0.026138 0.001575 0.000721 33O 2py 0.001655 0.001520 0.000589 -0.000550 0.000511 -0.000033 33O 3pz -0.007188 -0.003671 0.001074 0.004796 -0.003159 0.003131 33O 3px 0.005387 0.010892 -0.001683 -0.004173 0.001401 -0.003162 33O 3py -0.002243 0.001673 -0.001549 0.001456 -0.001084 0.000206 33O 1dz2 -0.000114 -0.000036 0.000052 0.000122 0.000005 -0.000022 33O 1dxz 0.001792 0.002532 -0.000520 -0.001853 0.000113 0.000099 33O 1dyz -0.000002 0.000175 -0.000052 -0.000004 0.000018 -0.000030 33O 1dx2y2 -0.001148 -0.001636 0.000418 0.001179 -0.000056 -0.000068 33O 1dxy 0.000173 0.000268 -0.000079 -0.000193 0.000032 -0.000010 33O 2dz2 -0.000366 -0.001012 0.000270 0.000322 -0.000328 0.000194 33O 2dxz 0.004424 0.006380 -0.001379 -0.004723 0.000468 -0.000200 33O 2dyz -0.000841 -0.001981 0.000405 0.000817 -0.000311 0.000260 33O 2dx2y2 -0.003016 -0.004197 0.000944 0.003254 -0.000209 0.000059 33O 2dxy 0.000101 0.000053 0.000005 -0.000103 0.000037 0.000004 33O 1f0 0.000471 0.000672 -0.000152 -0.000480 0.000030 0.000010 33O 1f+1 0.000488 0.000675 -0.000162 -0.000491 0.000068 0.000004 33O 1f-1 0.000066 0.000163 -0.000042 -0.000083 0.000029 -0.000013 33O 1f+2 -0.000956 -0.001380 0.000300 0.000992 -0.000075 -0.000023 33O 1f-2 0.000148 0.000220 -0.000038 -0.000165 0.000021 -0.000006 33O 1f+3 -0.000509 -0.000712 0.000155 0.000525 -0.000021 -0.000023 33O 1f-3 0.000018 0.000026 0.000008 -0.000001 0.000022 -0.000007 34O 1s 0.029700 0.009681 0.041710 0.030968 -0.002057 0.001598 34O 2s 0.070124 0.022871 0.098564 0.073188 -0.004836 0.003809 34O 3s -0.099583 -0.032685 -0.141166 -0.104778 0.006472 -0.005954 34O 4s -0.136202 -0.043275 -0.185019 -0.139487 0.010865 -0.005589 34O 5s -0.037203 -0.016032 -0.075865 -0.044604 0.008106 0.004476 34O 1pz 0.005280 0.000635 0.006750 0.004626 -0.000122 0.000252 34O 1px -0.036018 -0.012207 -0.051882 -0.038869 0.001236 -0.002543 34O 1py 0.002109 0.000414 0.004708 0.003830 -0.000110 0.000418 34O 2pz 0.005065 0.000562 0.006540 0.004373 -0.000641 0.000016 34O 2px -0.028279 -0.009732 -0.041812 -0.031237 0.001462 -0.000998 34O 2py 0.000289 -0.000255 0.002162 0.002094 0.000430 0.000053 34O 3pz -0.001254 0.001750 0.003322 -0.000518 0.001166 -0.000112 34O 3px -0.008407 -0.002846 -0.010334 -0.006377 0.005548 0.005484 34O 3py 0.003895 0.000925 -0.002117 0.002241 -0.002445 -0.000579 34O 1dz2 0.000966 0.000383 0.001326 0.001042 -0.000038 0.000072 34O 1dxz 0.000244 0.000092 0.000413 0.000257 -0.000013 0.000012 34O 1dyz -0.000128 -0.000106 -0.000339 -0.000157 0.000045 0.000027 34O 1dx2y2 -0.001724 -0.000551 -0.002553 -0.001867 0.000074 -0.000107 34O 1dxy 0.000527 0.000135 0.000644 0.000580 -0.000029 0.000037 34O 2dz2 0.002805 0.001011 0.004315 0.003113 -0.000425 -0.000187 34O 2dxz 0.000708 0.000228 0.000753 0.000820 0.000129 0.000042 34O 2dyz 0.000432 0.000279 0.001306 0.000456 -0.000263 -0.000188 34O 2dx2y2 -0.004181 -0.001332 -0.005868 -0.004700 0.000511 0.000147 34O 2dxy 0.001489 0.000618 0.002700 0.001577 -0.000464 -0.000202 34O 1f0 -0.000241 -0.000102 -0.000392 -0.000283 0.000009 -0.000002 34O 1f+1 0.000747 0.000241 0.001065 0.000800 -0.000061 0.000020 34O 1f-1 -0.000101 -0.000030 -0.000153 -0.000116 0.000018 0.000005 34O 1f+2 0.000097 0.000036 0.000102 0.000090 0.000025 0.000013 34O 1f-2 -0.000076 -0.000035 -0.000148 -0.000072 0.000032 0.000010 34O 1f+3 0.000862 0.000290 0.001278 0.000937 -0.000074 0.000021 34O 1f-3 -0.000400 -0.000143 -0.000562 -0.000420 0.000058 -0.000004 35O 1s 0.030520 0.042005 -0.009268 -0.030407 -0.001574 0.000779 35O 2s 0.072069 0.099276 -0.021898 -0.071872 -0.003683 0.001872 35O 3s -0.102414 -0.142312 0.031321 0.102945 0.004652 -0.003182 35O 4s -0.139923 -0.186143 0.041359 0.136989 0.009677 -0.001791 35O 5s -0.038533 -0.075199 0.015741 0.044106 0.004598 0.005556 35O 1pz 0.001597 0.000594 -0.000696 -0.000074 -0.000046 -0.000126 35O 1px -0.035147 -0.049387 0.010526 0.035927 0.000027 -0.002108 35O 1py -0.012715 -0.018622 0.005041 0.014016 -0.000034 -0.000889 35O 2pz 0.002714 0.002179 -0.001135 -0.001047 -0.000717 -0.000142 35O 2px -0.027991 -0.040169 0.008423 0.029247 0.000440 -0.000907 35O 2py -0.009188 -0.013899 0.004009 0.010688 -0.000106 -0.000277 35O 3pz -0.003343 0.003726 0.000356 0.001744 0.004854 0.002234 35O 3px -0.007194 -0.008202 0.002745 0.005312 0.005832 0.006602 35O 3py -0.004791 -0.001231 -0.000807 0.003279 0.003743 0.002891 35O 1dz2 0.001091 0.001645 -0.000295 -0.001135 -0.000013 0.000050 35O 1dxz -0.000242 -0.000283 0.000074 0.000261 0.000058 0.000038 35O 1dyz 0.000008 0.000192 -0.000084 -0.000022 -0.000001 -0.000014 35O 1dx2y2 -0.001277 -0.001830 0.000423 0.001307 0.000011 -0.000072 35O 1dxy -0.001330 -0.001806 0.000432 0.001372 0.000041 -0.000053 35O 2dz2 0.002487 0.003131 -0.000667 -0.002671 -0.000349 -0.000192 35O 2dxz -0.000334 -0.000714 0.000192 0.000309 0.000131 -0.000003 35O 2dyz -0.000704 -0.001815 0.000398 0.000705 0.000226 0.000180 35O 2dx2y2 -0.003260 -0.004454 0.001047 0.003536 0.000363 0.000260 35O 2dxy -0.003454 -0.005176 0.001128 0.003694 0.000503 0.000316 35O 1f0 0.000057 0.000070 -0.000030 -0.000055 -0.000032 -0.000013 35O 1f+1 0.000692 0.000978 -0.000220 -0.000703 -0.000030 0.000015 35O 1f-1 0.000413 0.000645 -0.000139 -0.000452 -0.000035 -0.000009 35O 1f+2 -0.000079 -0.000135 0.000032 0.000074 0.000047 0.000021 35O 1f-2 -0.000062 -0.000048 0.000014 0.000063 0.000018 0.000007 35O 1f+3 0.000362 0.000524 -0.000136 -0.000386 -0.000001 0.000008 35O 1f-3 0.000913 0.001273 -0.000272 -0.000941 -0.000048 0.000010 42 43 44 45 46 47 -0.97064 -0.96474 -0.96439 -0.96148 -0.72102 -0.71812 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.002637 -0.000032 -0.000022 -0.000049 -0.002411 -0.000026 0Cu 2s 0.008734 0.000090 0.000053 0.000165 0.007759 0.000073 0Cu 3s -0.019159 -0.000267 -0.000201 -0.000358 -0.018061 -0.000211 0Cu 4s -0.018472 -0.000070 0.000036 -0.000361 -0.016664 -0.000079 0Cu 5s 0.068515 -0.000741 -0.002031 0.001294 0.058460 0.000254 0Cu 6s 0.003897 0.001777 0.002806 0.000214 -0.001233 0.002620 0Cu 1pz 0.000265 0.007589 -0.003271 -0.000099 0.000399 0.005142 0Cu 1px -0.000932 0.001703 -0.002551 -0.000029 -0.001362 0.001118 0Cu 1py -0.000098 0.003794 0.007604 -0.000064 -0.000215 0.002627 0Cu 2pz -0.000663 -0.020231 0.008722 0.000268 -0.001056 -0.013904 0Cu 2px 0.002337 -0.004543 0.006804 0.000076 0.003603 -0.003030 0Cu 2py 0.000226 -0.010120 -0.020282 0.000169 0.000556 -0.007107 0Cu 3pz -0.000397 -0.001435 0.000605 -0.000026 -0.000245 -0.001040 0Cu 3px 0.001360 -0.000318 0.000446 0.000011 0.000871 -0.000176 0Cu 3py 0.000302 -0.000665 -0.001348 0.000035 0.000231 -0.000518 0Cu 1dz2 0.003979 0.001041 -0.000470 -0.005572 0.003390 0.001697 0Cu 1dxz 0.005197 -0.001623 0.000579 0.000881 0.004420 -0.002717 0Cu 1dyz 0.001245 -0.000052 0.000523 -0.014166 0.001046 -0.000145 0Cu 1dx2y2 -0.007632 -0.000240 0.000954 -0.002023 -0.006464 -0.000393 0Cu 1dxy -0.003103 -0.000997 -0.001744 -0.005642 -0.002684 -0.001723 0Cu 2dz2 0.002628 0.000553 -0.000257 -0.003725 0.002038 0.000983 0Cu 2dxz 0.003422 -0.000812 0.000294 0.000571 0.002667 -0.001543 0Cu 2dyz 0.000817 0.000019 0.000190 -0.009478 0.000629 -0.000084 0Cu 2dx2y2 -0.005041 -0.000118 0.000467 -0.001362 -0.003904 -0.000233 0Cu 2dxy -0.002040 -0.000467 -0.000870 -0.003786 -0.001573 -0.000970 0Cu 3dz2 0.003901 0.001255 -0.000566 -0.005295 0.003150 0.001399 0Cu 3dxz 0.005137 -0.002117 0.000746 0.000882 0.004137 -0.002373 0Cu 3dyz 0.001225 -0.000270 0.000893 -0.013595 0.000916 -0.000118 0Cu 3dx2y2 -0.007470 -0.000351 0.001256 -0.001912 -0.006034 -0.000295 0Cu 3dxy -0.002995 -0.001430 -0.002303 -0.005385 -0.002616 -0.001533 0Cu 4pz 0.002908 0.017127 -0.007427 -0.000184 0.001098 0.014548 0Cu 4px -0.009997 0.004220 -0.004889 -0.000165 -0.004950 0.002932 0Cu 4py -0.001823 0.008087 0.016667 -0.000251 -0.001133 0.007383 0Cu 4dz2 0.003228 0.002877 -0.001674 -0.001506 0.001451 0.001535 0Cu 4dxz 0.004250 -0.003590 0.000205 0.000577 0.001428 -0.001528 0Cu 4dyz 0.000522 0.003971 -0.001042 -0.003970 0.000718 0.003219 0Cu 4dx2y2 -0.006318 0.000764 0.002895 -0.001088 -0.002600 0.001346 0Cu 4dxy -0.003353 0.000515 -0.002464 -0.001554 -0.001480 0.001106 0Cu 1f0 0.000065 0.000023 0.000360 -0.000044 0.000032 -0.000005 0Cu 1f+1 -0.000049 0.000147 -0.000012 0.000055 -0.000022 0.000052 0Cu 1f-1 -0.000004 0.000600 0.000208 -0.000074 -0.000001 0.000352 0Cu 1f+2 -0.000069 -0.000426 0.000351 -0.000041 -0.000031 -0.000228 0Cu 1f-2 -0.000030 0.000143 0.000421 0.000127 -0.000012 0.000090 0Cu 1f+3 -0.000088 0.000142 -0.000337 -0.000012 -0.000042 0.000085 0Cu 1f-3 -0.000058 0.000053 0.000156 -0.000081 -0.000026 0.000010 1Cu 1s 0.002637 -0.000007 -0.000034 0.000047 -0.002410 -0.000000 1Cu 2s -0.008734 0.000008 0.000091 -0.000157 0.007756 0.000012 1Cu 3s 0.019159 -0.000086 -0.000283 0.000344 -0.018050 0.000015 1Cu 4s 0.018471 0.000106 -0.000046 0.000339 -0.016661 -0.000111 1Cu 5s -0.068489 -0.001428 -0.001710 -0.001175 0.058474 0.000455 1Cu 6s -0.003912 0.001768 0.002809 -0.000306 -0.001205 -0.002628 1Cu 1pz 0.000350 -0.007598 0.003253 -0.000052 -0.000466 0.005142 1Cu 1px -0.000898 -0.001717 0.002550 -0.000061 0.001339 0.001136 1Cu 1py -0.000103 -0.003794 -0.007599 0.000095 0.000210 0.002626 1Cu 2pz -0.000890 0.020257 -0.008674 0.000146 0.001236 -0.013906 1Cu 2px 0.002247 0.004579 -0.006800 0.000162 -0.003541 -0.003078 1Cu 2py 0.000239 0.010120 0.020271 -0.000257 -0.000543 -0.007103 1Cu 3pz -0.000412 0.001428 -0.000603 -0.000037 0.000260 -0.001043 1Cu 3px 0.001352 0.000329 -0.000451 0.000021 -0.000865 -0.000183 1Cu 3py 0.000302 0.000662 0.001349 0.000003 -0.000226 -0.000522 1Cu 1dz2 -0.004000 0.001054 -0.000371 0.005603 0.003417 -0.001775 1Cu 1dxz -0.005181 -0.001658 0.000599 -0.000844 0.004382 0.002763 1Cu 1dyz -0.001259 0.000095 0.000761 0.014145 0.001057 -0.000167 1Cu 1dx2y2 0.007637 -0.000148 0.000957 0.002012 -0.006467 0.000281 1Cu 1dxy 0.003096 -0.000876 -0.001682 0.005676 -0.002679 0.001545 1Cu 2dz2 -0.002640 0.000562 -0.000190 0.003746 0.002052 -0.001032 1Cu 2dxz -0.003414 -0.000836 0.000308 -0.000548 0.002647 0.001570 1Cu 2dyz -0.000829 0.000119 0.000351 0.009465 0.000634 -0.000113 1Cu 2dx2y2 0.005043 -0.000056 0.000469 0.001356 -0.003903 0.000165 1Cu 2dxy 0.002035 -0.000387 -0.000827 0.003801 -0.001569 0.000859 1Cu 3dz2 -0.003925 0.001270 -0.000475 0.005330 0.003187 -0.001455 1Cu 3dxz -0.005117 -0.002151 0.000761 -0.000843 0.004103 0.002428 1Cu 3dyz -0.001237 -0.000136 0.001114 0.013577 0.000947 -0.000106 1Cu 3dx2y2 0.007476 -0.000264 0.001256 0.001899 -0.006042 0.000193 1Cu 3dxy 0.002991 -0.001314 -0.002247 0.005436 -0.002612 0.001398 1Cu 4pz 0.003071 -0.017075 0.007410 -0.000055 -0.001274 0.014664 1Cu 4px -0.009912 -0.004310 0.004936 -0.000244 0.004878 0.003002 1Cu 4py -0.001839 -0.008069 -0.016664 0.000123 0.001114 0.007439 1Cu 4dz2 -0.003271 0.002918 -0.001598 0.001493 0.001498 -0.001628 1Cu 4dxz -0.004223 -0.003619 0.000146 -0.000531 0.001433 0.001621 1Cu 4dyz -0.000526 0.004065 -0.000882 0.003863 0.000754 -0.003562 1Cu 4dx2y2 0.006338 0.000748 0.002942 0.001047 -0.002650 -0.001430 1Cu 4dxy 0.003342 0.000534 -0.002380 0.001559 -0.001478 -0.001262 1Cu 1f0 0.000063 -0.000025 -0.000361 -0.000038 -0.000030 -0.000003 1Cu 1f+1 -0.000047 -0.000148 0.000012 0.000056 0.000021 0.000052 1Cu 1f-1 -0.000001 -0.000602 -0.000207 -0.000064 -0.000002 0.000354 1Cu 1f+2 -0.000075 0.000424 -0.000351 -0.000041 0.000034 -0.000226 1Cu 1f-2 -0.000029 -0.000143 -0.000418 0.000134 0.000011 0.000088 1Cu 1f+3 -0.000085 -0.000143 0.000337 -0.000017 0.000041 0.000086 1Cu 1f-3 -0.000059 -0.000055 -0.000157 -0.000078 0.000026 0.000012 2C 1s 0.000021 -0.000036 -0.000001 -0.000028 0.044015 -0.061483 2C 2s 0.000043 -0.000079 -0.000003 -0.000059 0.094280 -0.131721 2C 3s -0.000130 0.000193 0.000008 0.000152 -0.144135 0.201247 2C 4s 0.000456 -0.000456 -0.000025 -0.000391 -0.163554 0.231197 2C 5s 0.002054 -0.003849 0.000065 -0.000043 -0.029262 0.044591 2C 1pz -0.001588 0.002254 0.000345 0.001600 -0.012615 0.016102 2C 1px 0.004813 -0.006820 -0.001097 -0.004837 -0.001843 0.002295 2C 1py 0.000930 -0.001320 -0.000208 -0.000931 -0.010053 0.013034 2C 2pz -0.001078 0.001644 0.000521 0.001044 -0.008855 0.011505 2C 2px 0.004476 -0.005825 -0.001260 -0.004004 -0.001387 0.001435 2C 2py 0.001126 -0.001291 -0.000345 -0.000963 -0.007589 0.010679 2C 3pz 0.000012 -0.000736 -0.000875 0.000244 -0.002931 0.005262 2C 3px 0.001375 -0.001117 0.001295 -0.000907 -0.000179 0.001547 2C 3py 0.000523 -0.001100 0.000414 -0.000187 -0.001164 0.000823 2C 1dz2 -0.000477 0.000644 0.000116 0.000462 -0.000704 0.000934 2C 1dxz 0.000794 -0.001057 -0.000184 -0.000767 -0.000280 0.000357 2C 1dyz 0.000023 -0.000016 -0.000008 -0.000019 -0.001145 0.001531 2C 1dx2y2 0.000093 -0.000122 -0.000035 -0.000091 0.000327 -0.000416 2C 1dxy 0.000519 -0.000700 -0.000098 -0.000500 -0.000190 0.000262 2C 2dz2 -0.000907 0.001244 0.000136 0.000833 -0.001093 0.001584 2C 2dxz 0.001718 -0.002171 -0.000270 -0.001526 -0.000338 0.000743 2C 2dyz 0.000055 -0.000085 0.000018 -0.000033 -0.001753 0.002025 2C 2dx2y2 0.000010 -0.000121 0.000025 0.000006 0.000618 -0.001110 2C 2dxy 0.001326 -0.001531 -0.000212 -0.001224 -0.000238 0.000158 2C 1f0 -0.000469 0.000591 0.000083 0.000454 -0.000766 0.001093 2C 1f+1 0.000492 -0.000623 -0.000083 -0.000472 -0.000231 0.000353 2C 1f-1 -0.000199 0.000282 0.000055 0.000198 -0.002363 0.003338 2C 1f+2 0.000145 -0.000164 -0.000016 -0.000133 0.000947 -0.001327 2C 1f-2 0.000658 -0.000844 -0.000153 -0.000633 -0.002019 0.002841 2C 1f+3 0.000280 -0.000344 -0.000074 -0.000264 0.001126 -0.001574 2C 1f-3 -0.000088 0.000125 0.000015 0.000093 -0.001270 0.001779 3C 1s -0.000053 0.000016 -0.000083 -0.000064 0.042747 -0.008543 3C 2s -0.000106 0.000036 -0.000171 -0.000130 0.091575 -0.018312 3C 3s 0.000104 -0.000089 0.000152 0.000173 -0.140454 0.028176 3C 4s 0.000380 0.000137 0.000686 0.000156 -0.156882 0.031211 3C 5s -0.002650 0.003493 -0.002208 -0.001341 -0.024417 0.006611 3C 1pz -0.001432 0.000290 -0.002125 -0.001544 -0.008794 0.001738 3C 1px 0.004679 -0.001001 0.006909 0.005054 -0.005577 0.001054 3C 1py 0.000845 -0.000166 0.001252 0.000907 0.011908 -0.002110 3C 2pz -0.001375 0.000551 -0.001680 -0.001378 -0.006193 0.001554 3C 2px 0.004177 -0.001210 0.005815 0.004046 -0.003491 0.000702 3C 2py 0.000721 -0.000287 0.000793 0.000773 0.007800 -0.001086 3C 3pz -0.000640 -0.000252 -0.000862 -0.000484 -0.000471 -0.001367 3C 3px 0.001123 0.001692 0.000554 0.000887 -0.000993 -0.000430 3C 3py 0.000594 -0.000529 0.000658 0.000389 0.000845 -0.001253 3C 1dz2 -0.000213 0.000035 -0.000303 -0.000220 0.000187 0.000011 3C 1dxz 0.000321 -0.000049 0.000459 0.000334 -0.000423 0.000113 3C 1dyz 0.000343 -0.000074 0.000470 0.000357 0.001034 -0.000211 3C 1dx2y2 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0.007306 0.001088 0.002952 0.004667 0.000137 -0.001633 30O 3px -0.001337 -0.000509 -0.002650 -0.003852 0.001368 -0.000484 30O 3py -0.010022 0.000819 -0.002964 -0.005877 -0.001233 0.001408 30O 1dz2 0.000109 -0.000092 0.000138 0.000119 -0.000108 0.000059 30O 1dxz 0.001152 -0.000341 0.001761 0.001249 0.000027 0.000075 30O 1dyz 0.000928 -0.000130 0.001165 0.000991 0.000466 -0.000135 30O 1dx2y2 -0.000052 -0.000026 -0.000250 -0.000064 0.000561 -0.000089 30O 1dxy -0.001299 0.000267 -0.002035 -0.001414 -0.000240 0.000049 30O 2dz2 0.000275 -0.000079 0.000545 0.000455 -0.000699 0.000137 30O 2dxz 0.002622 -0.000320 0.003688 0.002985 -0.000009 0.000028 30O 2dyz 0.003071 -0.000823 0.005473 0.003277 0.001090 -0.000115 30O 2dx2y2 0.000643 -0.000176 0.001493 0.000317 0.001912 -0.000344 30O 2dxy -0.003350 0.000775 -0.004525 -0.003684 -0.000605 0.000151 30O 1f0 -0.000271 0.000048 -0.000333 -0.000277 -0.000044 0.000012 30O 1f+1 -0.000251 0.000038 -0.000375 -0.000250 -0.000115 0.000024 30O 1f-1 -0.000057 -0.000010 -0.000079 -0.000062 -0.000188 0.000026 30O 1f+2 0.000211 -0.000032 0.000336 0.000229 -0.000492 0.000104 30O 1f-2 0.000901 -0.000201 0.001356 0.000964 0.000109 -0.000016 30O 1f+3 -0.000635 0.000149 -0.000987 -0.000667 -0.000302 0.000055 30O 1f-3 0.000472 -0.000106 0.000684 0.000494 -0.000290 0.000062 31O 1s -0.034009 -0.008075 0.048721 -0.036041 -0.008591 -0.002086 31O 2s -0.080591 -0.019142 0.115484 -0.085470 -0.020477 -0.004986 31O 3s 0.116453 0.027778 -0.167244 0.124179 0.030241 0.007599 31O 4s 0.159575 0.037381 -0.227104 0.167672 0.044408 0.009468 31O 5s 0.051453 0.013599 -0.085761 0.066404 0.016466 0.007957 31O 1pz 0.014376 0.004665 -0.022003 0.016647 -0.011857 -0.000554 31O 1px -0.021049 -0.004783 0.030111 -0.022286 -0.005393 -0.001200 31O 1py -0.015728 -0.003354 0.024921 -0.018751 0.019305 0.004863 31O 2pz 0.010892 0.003732 -0.017772 0.013928 -0.010234 -0.000507 31O 2px -0.018238 -0.004334 0.027448 -0.020331 -0.005468 -0.001232 31O 2py -0.011422 -0.002476 0.019477 -0.015279 0.016708 0.004147 31O 3pz 0.007269 -0.000962 -0.002863 0.004725 -0.000123 -0.001647 31O 3px -0.001270 0.000442 0.002556 -0.003892 -0.001304 -0.000725 31O 3py -0.009961 -0.001001 0.002865 -0.005929 0.001211 0.001447 31O 1dz2 -0.000111 -0.000096 0.000142 -0.000124 -0.000106 -0.000063 31O 1dxz -0.001137 -0.000366 0.001743 -0.001269 0.000029 -0.000077 31O 1dyz -0.000920 -0.000150 0.001153 -0.001007 0.000460 0.000149 31O 1dx2y2 0.000048 -0.000026 -0.000244 0.000064 0.000557 0.000108 31O 1dxy 0.001287 0.000296 -0.002021 0.001443 -0.000238 -0.000054 31O 2dz2 -0.000281 -0.000089 0.000555 -0.000475 -0.000691 -0.000167 31O 2dxz -0.002586 -0.000379 0.003635 -0.003028 -0.000002 -0.000039 31O 2dyz -0.003033 -0.000892 0.005437 -0.003352 0.001085 0.000145 31O 2dx2y2 -0.000643 -0.000189 0.001500 -0.000346 0.001898 0.000419 31O 2dxy 0.003318 0.000852 -0.004483 0.003749 -0.000598 -0.000159 31O 1f0 -0.000269 -0.000054 0.000331 -0.000282 0.000044 0.000013 31O 1f+1 -0.000247 -0.000043 0.000371 -0.000254 0.000114 0.000028 31O 1f-1 -0.000055 0.000010 0.000075 -0.000061 0.000186 0.000032 31O 1f+2 0.000207 0.000037 -0.000331 0.000233 0.000487 0.000121 31O 1f-2 0.000891 0.000221 -0.001345 0.000983 -0.000107 -0.000017 31O 1f+3 -0.000631 -0.000164 0.000983 -0.000683 0.000299 0.000064 31O 1f-3 0.000465 0.000115 -0.000675 0.000501 0.000288 0.000073 32O 1s -0.004132 -0.000621 -0.000679 0.000015 0.000548 0.000102 32O 2s -0.009831 -0.001479 -0.001612 0.000036 0.001349 0.000246 32O 3s 0.014584 0.002217 0.002339 -0.000071 -0.002493 -0.000380 32O 4s 0.018927 0.002655 0.003197 0.000041 -0.001086 -0.000411 32O 5s 0.006965 0.001711 0.001671 -0.000421 -0.005130 -0.001012 32O 1pz 0.000980 -0.000484 0.000425 0.000174 -0.000681 0.001195 32O 1px -0.002709 -0.000546 -0.000202 0.000055 0.002240 0.000546 32O 1py 0.002599 0.000143 -0.000065 0.000001 -0.000476 0.000307 32O 2pz 0.001190 -0.000548 0.000373 0.000147 -0.000874 0.001129 32O 2px -0.003260 -0.000436 -0.000015 0.000027 0.002669 0.000446 32O 2py 0.002315 0.000105 -0.000049 0.000020 -0.000421 0.000262 32O 3pz 0.000156 0.001334 -0.000214 -0.000186 0.000072 -0.001476 32O 3px 0.000356 -0.000082 -0.001337 -0.000084 -0.000635 0.000253 32O 3py 0.000903 0.000199 0.000311 -0.000115 -0.001035 -0.000438 32O 1dz2 0.000084 0.000017 0.000011 0.000005 -0.000003 0.000002 32O 1dxz 0.000039 -0.000001 0.000005 0.000003 0.000007 0.000006 32O 1dyz 0.000040 -0.000028 0.000033 0.000024 -0.000005 0.000044 32O 1dx2y2 0.000046 0.000003 0.000017 0.000003 -0.000021 -0.000009 32O 1dxy -0.000124 -0.000041 -0.000028 0.000012 0.000032 0.000028 32O 2dz2 0.000465 0.000123 0.000067 0.000019 -0.000235 -0.000080 32O 2dxz 0.000443 -0.000050 0.000124 -0.000016 -0.000250 -0.000000 32O 2dyz 0.000190 0.000138 -0.000018 0.000024 -0.000108 -0.000073 32O 2dx2y2 -0.000323 -0.000028 0.000021 -0.000003 0.000206 0.000016 32O 2dxy -0.000510 -0.000052 -0.000176 0.000002 0.000291 0.000042 32O 1f0 0.000098 0.000023 0.000012 -0.000005 -0.000023 -0.000009 32O 1f+1 -0.000057 0.000011 -0.000021 -0.000003 0.000015 -0.000006 32O 1f-1 0.000164 0.000023 0.000029 -0.000005 -0.000048 -0.000009 32O 1f+2 -0.000065 -0.000025 -0.000015 0.000005 0.000006 0.000014 32O 1f-2 0.000088 0.000008 0.000020 0.000007 -0.000028 -0.000006 32O 1f+3 -0.000013 -0.000005 -0.000020 -0.000004 -0.000012 0.000002 32O 1f-3 -0.000047 -0.000003 -0.000008 -0.000005 0.000012 0.000001 33O 1s -0.035265 -0.048969 -0.007358 0.034900 -0.008925 -0.012773 33O 2s -0.083556 -0.116048 -0.017438 0.082755 -0.021270 -0.030491 33O 3s 0.120682 0.167817 0.025220 -0.120151 0.031386 0.045913 33O 4s 0.165560 0.228906 0.034340 -0.162589 0.046239 0.060771 33O 5s 0.054148 0.088739 0.013982 -0.065291 0.019129 0.042569 33O 1pz 0.019558 0.029561 0.003781 -0.021481 -0.020306 -0.022951 33O 1px -0.024076 -0.033763 -0.005480 0.024239 -0.001684 -0.004567 33O 1py 0.002067 0.003979 0.001643 -0.003220 -0.012587 -0.015381 33O 2pz 0.014752 0.023915 0.003065 -0.018062 -0.017338 -0.019622 33O 2px -0.020396 -0.030201 -0.004952 0.021843 -0.002446 -0.005196 33O 2py 0.000488 0.001858 0.001131 -0.001978 -0.011200 -0.013790 33O 3pz 0.010850 0.005207 0.001052 -0.006407 -0.001133 -0.006281 33O 3px -0.003320 -0.005833 -0.000256 0.005112 -0.001902 -0.005107 33O 3py 0.005526 0.001124 -0.000942 -0.001902 -0.001272 -0.005450 33O 1dz2 0.000447 0.000464 0.000143 -0.000452 -0.000511 -0.000800 33O 1dxz -0.001735 -0.002523 -0.000319 0.001804 0.000316 0.000262 33O 1dyz 0.000194 0.000051 -0.000022 -0.000184 -0.000328 -0.000615 33O 1dx2y2 0.000833 0.001260 0.000274 -0.000874 0.000198 0.000392 33O 1dxy -0.000362 -0.000535 -0.000105 0.000384 0.000333 0.000406 33O 2dz2 0.001757 0.003148 0.000474 -0.001617 -0.001637 -0.001973 33O 2dxz -0.004579 -0.006627 -0.001125 0.004910 0.000621 0.000562 33O 2dyz 0.001271 0.002815 0.000395 -0.001249 -0.000711 -0.000472 33O 2dx2y2 0.001674 0.002306 0.000202 -0.002043 0.001056 0.001595 33O 2dxy -0.001407 -0.001892 -0.000140 0.001268 0.001113 0.001604 33O 1f0 -0.000305 -0.000429 -0.000054 0.000305 -0.000314 -0.000453 33O 1f+1 -0.000840 -0.001219 -0.000195 0.000850 0.000357 0.000470 33O 1f-1 -0.000220 -0.000388 -0.000059 0.000233 -0.000296 -0.000444 33O 1f+2 0.000836 0.001220 0.000194 -0.000860 0.000206 0.000346 33O 1f-2 -0.000344 -0.000525 -0.000059 0.000360 0.000275 0.000361 33O 1f+3 0.000192 0.000248 0.000025 -0.000195 0.000236 0.000342 33O 1f-3 -0.000330 -0.000483 -0.000060 0.000321 0.000125 0.000165 34O 1s 0.034068 0.008101 -0.048805 0.036113 -0.008726 -0.002124 34O 2s 0.080711 0.019193 -0.115655 0.085625 -0.020791 -0.005066 34O 3s -0.116422 -0.027685 0.167147 -0.124227 0.030589 0.007574 34O 4s -0.160570 -0.038172 0.228575 -0.168548 0.045601 0.010374 34O 5s -0.051700 -0.013502 0.088484 -0.067601 0.017910 0.005888 34O 1pz 0.001783 -0.000765 -0.001634 0.000932 -0.010698 -0.000591 34O 1px -0.029435 -0.007472 0.043790 -0.032753 -0.009456 -0.001089 34O 1py 0.005524 0.000903 -0.009982 0.007635 0.018664 0.004897 34O 2pz 0.002503 -0.000445 -0.002891 0.001650 -0.009707 -0.000669 34O 2px -0.024138 -0.006305 0.038079 -0.028874 -0.007211 -0.000812 34O 2py 0.002964 0.000403 -0.006508 0.005584 0.016469 0.004279 34O 3pz -0.004057 0.001167 0.000032 -0.001067 -0.000754 -0.001157 34O 3px -0.008885 -0.001896 0.007004 -0.008458 0.001270 0.000943 34O 3py 0.008428 0.001508 -0.001857 0.003563 0.001265 0.000480 34O 1dz2 0.000897 0.000327 -0.001275 0.000998 0.000213 -0.000036 34O 1dxz -0.000065 0.000008 -0.000009 -0.000064 -0.000365 -0.000088 34O 1dyz -0.000094 -0.000097 0.000326 -0.000125 0.000031 0.000062 34O 1dx2y2 -0.001445 -0.000314 0.002271 -0.001623 -0.000019 -0.000006 34O 1dxy 0.000868 0.000170 -0.001125 0.000954 0.000656 0.000176 34O 2dz2 0.002637 0.000498 -0.004226 0.003046 0.000098 -0.000048 34O 2dxz -0.000640 -0.000087 0.001298 -0.000468 -0.001292 -0.000276 34O 2dyz 0.000008 0.000172 -0.000869 0.000080 -0.000126 -0.000110 34O 2dx2y2 -0.003540 -0.000853 0.004946 -0.004191 0.000416 0.000148 34O 2dxy 0.003071 0.000951 -0.005176 0.003202 0.001902 0.000413 34O 1f0 -0.000055 -0.000030 0.000117 -0.000078 0.000262 0.000065 34O 1f+1 0.000667 0.000152 -0.000972 0.000722 -0.000010 -0.000006 34O 1f-1 -0.000174 -0.000061 0.000271 -0.000195 -0.000132 -0.000038 34O 1f+2 -0.000279 -0.000059 0.000476 -0.000313 -0.000178 -0.000035 34O 1f-2 -0.000295 -0.000088 0.000477 -0.000314 0.000199 0.000043 34O 1f+3 0.000686 0.000162 -0.001034 0.000754 -0.000354 -0.000097 34O 1f-3 -0.000760 -0.000199 0.001141 -0.000822 -0.000410 -0.000089 35O 1s 0.035203 0.048866 0.007365 -0.034815 -0.008844 -0.012654 35O 2s 0.083419 0.115830 0.017451 -0.082567 -0.021081 -0.030223 35O 3s -0.120574 -0.167797 -0.025198 0.120016 0.031188 0.045769 35O 4s -0.164991 -0.227444 -0.034654 0.161674 0.045460 0.059029 35O 5s -0.052562 -0.084927 -0.011914 0.065057 0.017987 0.040292 35O 1pz -0.002889 -0.005915 -0.000259 0.004481 -0.018878 -0.022923 35O 1px -0.028183 -0.040280 -0.005685 0.028913 -0.005693 -0.004027 35O 1py -0.012640 -0.018965 -0.003906 0.013962 -0.013335 -0.015158 35O 2pz -0.000590 -0.002645 0.000185 0.002706 -0.016747 -0.020466 35O 2px -0.023100 -0.034843 -0.004885 0.025529 -0.004273 -0.002852 35O 2py -0.009170 -0.014782 -0.003176 0.011496 -0.011651 -0.013413 35O 3pz -0.007795 -0.001404 -0.001166 0.002406 -0.001633 -0.008668 35O 3px -0.006019 -0.002695 -0.001552 0.006503 0.001091 -0.000914 35O 3py -0.007280 -0.002250 0.000702 0.004075 -0.000410 -0.005433 35O 1dz2 0.000945 0.001497 0.000120 -0.000990 0.000031 -0.000157 35O 1dxz -0.000631 -0.000802 -0.000142 0.000647 -0.000601 -0.000847 35O 1dyz -0.000184 -0.000040 0.000060 0.000168 -0.000323 -0.000613 35O 1dx2y2 -0.000964 -0.001457 -0.000259 0.001000 0.000154 0.000351 35O 1dxy -0.001367 -0.001889 -0.000323 0.001412 -0.000350 -0.000415 35O 2dz2 0.002262 0.002746 0.000573 -0.002494 -0.000043 0.000090 35O 2dxz -0.002151 -0.003396 -0.000575 0.001978 -0.001993 -0.002630 35O 2dyz -0.001071 -0.002503 -0.000519 0.001074 -0.000748 -0.000504 35O 2dx2y2 -0.001990 -0.002636 -0.000468 0.002415 0.000789 0.001138 35O 2dxy -0.003714 -0.005685 -0.000735 0.003971 -0.000828 -0.000845 35O 1f0 0.000361 0.000538 0.000079 -0.000367 0.000325 0.000447 35O 1f+1 0.000626 0.000881 0.000136 -0.000629 -0.000243 -0.000363 35O 1f-1 0.000519 0.000813 0.000118 -0.000549 -0.000111 -0.000204 35O 1f+2 -0.000504 -0.000771 -0.000133 0.000511 -0.000160 -0.000201 35O 1f-2 -0.000178 -0.000240 -0.000049 0.000184 -0.000447 -0.000627 35O 1f+3 0.000029 0.000029 0.000029 -0.000039 -0.000301 -0.000435 35O 1f-3 0.000808 0.001139 0.000163 -0.000825 0.000042 0.000024 48 49 50 51 52 53 -0.71801 -0.71709 -0.55174 -0.53698 -0.53151 -0.53058 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000019 0.000033 0.006740 -0.000099 0.000036 0.000153 0Cu 2s 0.000052 -0.000107 -0.021437 0.000330 -0.000085 -0.000474 0Cu 3s -0.000158 0.000240 0.051179 -0.000726 0.000328 0.001183 0Cu 4s -0.000041 0.000248 0.048562 -0.000868 0.000002 0.000990 0Cu 5s 0.000634 -0.001168 -0.188622 0.003336 -0.001528 -0.003345 0Cu 6s 0.003234 0.000330 -0.014562 -0.001534 -0.014539 -0.001972 0Cu 1pz -0.002269 0.000090 0.000413 -0.012870 -0.000774 -0.002566 0Cu 1px -0.001758 0.000034 -0.000952 -0.004034 0.002801 -0.000669 0Cu 1py 0.005131 0.000071 -0.000208 -0.000091 -0.015834 -0.000550 0Cu 2pz 0.006138 -0.000242 -0.001137 0.035247 0.002135 0.006963 0Cu 2px 0.004752 -0.000091 0.002650 0.011055 -0.007665 0.001815 0Cu 2py -0.013883 -0.000189 0.000616 0.000247 0.043498 0.001516 0Cu 3pz 0.000453 -0.000027 -0.000066 0.002257 -0.000023 0.001078 0Cu 3px 0.000367 -0.000017 -0.000106 0.000646 -0.000496 0.000309 0Cu 3py -0.000986 -0.000025 -0.000338 0.000024 0.001701 0.000010 0Cu 1dz2 -0.000784 0.005543 -0.015373 0.008980 -0.000629 0.023723 0Cu 1dxz 0.001055 -0.000925 -0.019654 -0.013280 -0.000057 -0.012401 0Cu 1dyz 0.000929 0.014352 -0.004292 -0.001428 0.001813 0.045402 0Cu 1dx2y2 0.001556 0.001900 0.029269 -0.005171 0.002795 0.003535 0Cu 1dxy -0.002933 0.005616 0.012082 -0.000180 -0.008365 0.018433 0Cu 2dz2 -0.000455 0.003457 -0.009118 0.005303 -0.000333 0.014194 0Cu 2dxz 0.000615 -0.000570 -0.011744 -0.007847 -0.000056 -0.007191 0Cu 2dyz 0.000497 0.008951 -0.002522 -0.000952 0.001174 0.027524 0Cu 2dx2y2 0.000868 0.001177 0.017496 -0.003081 0.001740 0.002256 0Cu 2dxy -0.001661 0.003514 0.007070 -0.000158 -0.005202 0.011146 0Cu 3dz2 -0.000683 0.004406 -0.010465 0.005094 -0.000402 0.015270 0Cu 3dxz 0.000831 -0.000735 -0.013262 -0.007566 0.000094 -0.007559 0Cu 3dyz 0.000882 0.011467 -0.003003 -0.000555 0.000566 0.030536 0Cu 3dx2y2 0.001422 0.001576 0.019617 -0.002865 0.001256 0.002580 0Cu 3dxy -0.002587 0.004463 0.008393 0.000013 -0.003992 0.012408 0Cu 4pz -0.006495 0.000353 0.003067 -0.049550 -0.001394 -0.014178 0Cu 4px -0.005156 0.000186 -0.006004 -0.015325 0.010031 -0.004172 0Cu 4py 0.014389 0.000166 -0.000050 -0.000097 -0.052544 -0.001464 0Cu 4dz2 -0.001417 0.003392 -0.004577 0.000018 -0.001166 0.003061 0Cu 4dxz -0.000462 -0.000607 -0.004323 -0.004212 0.001279 -0.003305 0Cu 4dyz -0.001932 0.009056 -0.001529 -0.011011 0.000979 0.002634 0Cu 4dx2y2 0.002253 0.001495 0.007908 -0.003889 -0.003345 -0.001704 0Cu 4dxy -0.000384 0.003447 0.009045 -0.004310 -0.006445 0.001213 0Cu 1f0 0.000224 0.000032 0.000046 0.000195 -0.000518 0.000020 0Cu 1f+1 0.000009 -0.000040 -0.000051 -0.000087 -0.000099 0.000169 0Cu 1f-1 0.000122 0.000057 -0.000013 -0.000534 -0.000723 -0.000126 0Cu 1f+2 0.000211 0.000030 -0.000071 0.000593 -0.000163 -0.000070 0Cu 1f-2 0.000229 -0.000096 -0.000032 0.000063 -0.000707 0.000061 0Cu 1f+3 -0.000173 0.000008 -0.000078 -0.000305 0.000394 0.000018 0Cu 1f-3 0.000058 0.000059 -0.000053 0.000017 -0.000298 -0.000068 1Cu 1s 0.000028 0.000031 0.006741 0.000097 -0.000042 0.000114 1Cu 2s -0.000082 -0.000100 -0.021440 -0.000325 0.000104 -0.000354 1Cu 3s 0.000228 0.000230 0.051193 0.000712 -0.000377 0.000888 1Cu 4s 0.000106 0.000225 0.048555 0.000861 -0.000041 0.000732 1Cu 5s -0.000840 -0.001037 -0.188511 -0.003265 0.001515 -0.002207 1Cu 6s -0.003227 0.000200 -0.014536 0.001613 0.014679 -0.000917 1Cu 1pz -0.002254 -0.000022 -0.000399 -0.012894 -0.001091 0.002519 1Cu 1px -0.001758 -0.000055 0.000965 -0.004022 0.002702 0.000826 1Cu 1py 0.005125 0.000107 0.000213 -0.000115 -0.015820 -0.000623 1Cu 2pz 0.006098 0.000059 0.001097 0.035313 0.002998 -0.006833 1Cu 2px 0.004753 0.000148 -0.002688 0.011023 -0.007398 -0.002245 1Cu 2py -0.013867 -0.000291 -0.000629 0.000314 0.043458 0.001709 1Cu 3pz 0.000450 0.000014 0.000076 0.002266 0.000093 -0.001088 1Cu 3px 0.000368 0.000027 0.000106 0.000635 -0.000455 -0.000325 1Cu 3py -0.000986 -0.000008 0.000331 0.000027 0.001697 0.000102 1Cu 1dz2 0.000648 0.005550 -0.015434 -0.008960 -0.000914 0.023933 1Cu 1dxz -0.001059 -0.000866 -0.019622 0.013459 0.001334 -0.012238 1Cu 1dyz -0.001280 0.014303 -0.004371 0.001531 -0.003719 0.045162 1Cu 1dx2y2 -0.001579 0.001882 0.029260 0.005068 -0.002693 0.003397 1Cu 1dxy 0.002819 0.005716 0.012039 0.000460 0.007527 0.018834 1Cu 2dz2 0.000370 0.003460 -0.009154 -0.005293 -0.000580 0.014318 1Cu 2dxz -0.000617 -0.000535 -0.011727 0.007951 0.000798 -0.007092 1Cu 2dyz -0.000718 0.008920 -0.002570 0.001017 -0.002320 0.027372 1Cu 2dx2y2 -0.000883 0.001169 0.017491 0.003022 -0.001688 0.002167 1Cu 2dxy 0.001589 0.003570 0.007045 0.000322 0.004700 0.011406 1Cu 3dz2 0.000575 0.004427 -0.010497 -0.005060 -0.000561 0.015391 1Cu 3dxz -0.000833 -0.000684 -0.013236 0.007671 0.000654 -0.007462 1Cu 3dyz -0.001152 0.011450 -0.003047 0.000624 -0.001910 0.030413 1Cu 3dx2y2 -0.001437 0.001549 0.019602 0.002802 -0.001237 0.002515 1Cu 3dxy 0.002502 0.004554 0.008363 0.000155 0.003410 0.012550 1Cu 4pz -0.006438 -0.000151 -0.003114 -0.049612 -0.003019 0.014145 1Cu 4px -0.005150 -0.000257 0.006028 -0.015230 0.009450 0.004693 1Cu 4py 0.014391 0.000344 0.000095 -0.000129 -0.052426 -0.002353 1Cu 4dz2 0.001296 0.003431 -0.004613 -0.000028 0.001038 0.003129 1Cu 4dxz 0.000519 -0.000548 -0.004209 0.004261 -0.001093 -0.003411 1Cu 4dyz 0.001626 0.009040 -0.001630 0.011072 -0.000635 0.002427 1Cu 4dx2y2 -0.002289 0.001417 0.007783 0.003800 0.003608 -0.001439 1Cu 4dxy 0.000255 0.003433 0.008882 0.004205 0.006525 0.001671 1Cu 1f0 0.000224 -0.000027 -0.000048 0.000192 -0.000514 -0.000057 1Cu 1f+1 0.000009 0.000042 0.000054 -0.000088 -0.000086 -0.000177 1Cu 1f-1 0.000122 -0.000046 0.000012 -0.000538 -0.000728 0.000072 1Cu 1f+2 0.000211 -0.000031 0.000068 0.000590 -0.000167 0.000056 1Cu 1f-2 0.000226 0.000102 0.000035 0.000061 -0.000703 -0.000115 1Cu 1f+3 -0.000172 -0.000011 0.000079 -0.000306 0.000395 0.000012 1Cu 1f-3 0.000060 -0.000057 0.000051 0.000021 -0.000300 0.000043 2C 1s -0.009884 0.042540 0.016379 -0.012838 -0.011559 -0.010332 2C 2s -0.021183 0.091138 0.035354 -0.027727 -0.024944 -0.022313 2C 3s 0.032463 -0.138773 -0.052061 0.040589 0.036092 0.032916 2C 4s 0.036753 -0.163016 -0.091449 0.073006 0.068157 0.057928 2C 5s 0.008759 -0.025900 0.014035 -0.010626 -0.023696 0.007486 2C 1pz 0.002526 -0.010682 0.048428 -0.047459 -0.044046 -0.040082 2C 1px 0.000325 -0.001479 0.009793 -0.010515 -0.008012 -0.010727 2C 1py 0.002195 -0.008795 0.029971 -0.028387 -0.030658 -0.026506 2C 2pz 0.001602 -0.009202 0.027016 -0.027327 -0.024188 -0.023508 2C 2px 0.000063 -0.001421 0.005776 -0.005918 -0.003599 -0.006424 2C 2py 0.002055 -0.007851 0.015205 -0.015727 -0.018517 -0.015182 2C 3pz 0.001719 -0.002438 0.015323 -0.012601 -0.017293 -0.008206 2C 3px 0.000558 -0.000280 0.002533 -0.004413 -0.005854 -0.003614 2C 3py -0.001327 -0.000493 0.011667 -0.008420 -0.004990 -0.004359 2C 1dz2 0.000107 -0.000624 0.002074 -0.002112 -0.001834 -0.001711 2C 1dxz 0.000051 -0.000248 0.000962 -0.000992 -0.000882 -0.000926 2C 1dyz 0.000265 -0.001041 0.002822 -0.002779 -0.002746 -0.002465 2C 1dx2y2 -0.000110 0.000303 -0.000928 0.000812 0.001053 0.000764 2C 1dxy 0.000028 -0.000169 0.000520 -0.000562 -0.000421 -0.000454 2C 2dz2 0.000307 -0.001405 -0.000058 -0.000122 -0.000112 -0.000114 2C 2dxz 0.000109 -0.000529 -0.000221 -0.000441 -0.000423 -0.000419 2C 2dyz 0.000268 -0.002046 0.000548 0.000017 0.000469 -0.000376 2C 2dx2y2 -0.000140 0.000764 0.000088 0.000510 0.000535 0.000295 2C 2dxy 0.000016 -0.000278 0.000190 0.000020 0.000222 -0.000296 2C 1f0 0.000148 -0.000773 -0.000401 0.000285 0.000381 0.000306 2C 1f+1 0.000037 -0.000267 -0.000067 -0.000075 0.000055 -0.000044 2C 1f-1 0.000535 -0.002372 -0.000964 0.000735 0.000649 0.000542 2C 1f+2 -0.000231 0.000969 0.000294 -0.000248 -0.000135 -0.000150 2C 1f-2 0.000450 -0.001989 -0.001003 0.000784 0.000771 0.000578 2C 1f+3 -0.000252 0.001087 0.000624 -0.000573 -0.000518 -0.000495 2C 1f-3 0.000292 -0.001256 -0.000623 0.000544 0.000473 0.000451 3C 1s 0.061667 -0.043879 0.016098 -0.009030 0.015818 0.011179 3C 2s 0.132134 -0.094017 0.034761 -0.019485 0.034173 0.024153 3C 3s -0.202488 0.143593 -0.051550 0.028400 -0.050097 -0.035809 3C 4s -0.229454 0.166327 -0.088425 0.052254 -0.090483 -0.062203 3C 5s -0.042313 0.025500 0.021938 -0.017100 0.029353 -0.002309 3C 1pz -0.011751 0.008182 0.026121 -0.020156 0.032962 0.025391 3C 1px -0.007427 0.005153 0.017365 -0.012273 0.022574 0.014361 3C 1py 0.015602 -0.010664 -0.047267 0.031652 -0.062736 -0.044406 3C 2pz -0.009052 0.006896 0.013794 -0.012442 0.018657 0.014584 3C 2px -0.005200 0.003924 0.009491 -0.007373 0.013541 0.008556 3C 2py 0.010480 -0.008837 -0.027173 0.017763 -0.036350 -0.026383 3C 3pz -0.000586 0.000374 0.011229 -0.002986 0.012022 0.006137 3C 3px -0.001295 0.001018 0.007328 -0.001601 0.006211 0.001206 3C 3py 0.003362 -0.001060 -0.017315 0.012896 -0.022040 -0.011653 3C 1dz2 0.000274 -0.000171 -0.000579 0.000255 -0.000926 -0.000555 3C 1dxz -0.000568 0.000414 0.000947 -0.000783 0.001139 0.000878 3C 1dyz 0.001441 -0.001007 -0.002358 0.001698 -0.003147 -0.002271 3C 1dx2y2 0.000936 -0.000659 -0.001936 0.001340 -0.002589 -0.001856 3C 1dxy 0.000848 -0.000596 -0.001656 0.001151 -0.002212 -0.001490 3C 2dz2 0.000388 -0.000511 0.000120 -0.000274 0.000793 0.000313 3C 2dxz -0.000799 0.000689 0.000233 -0.000209 0.000491 0.000284 3C 2dyz 0.000840 -0.001226 -0.001145 0.000197 -0.000121 -0.000907 3C 2dx2y2 0.001125 -0.000964 -0.000271 0.000804 -0.001324 -0.000877 3C 2dxy 0.001303 -0.001220 -0.000247 -0.000003 -0.000084 -0.000041 3C 1f0 0.001249 -0.000916 0.000293 -0.000131 0.000233 0.000113 3C 1f+1 -0.002142 0.001543 -0.000759 0.000462 -0.000882 -0.000588 3C 1f-1 -0.000897 0.000625 -0.000433 0.000337 -0.000371 -0.000351 3C 1f+2 0.003507 -0.002541 0.001122 -0.000619 0.001155 0.000733 3C 1f-2 0.001194 -0.000897 0.000210 -0.000089 0.000179 0.000105 3C 1f+3 -0.002458 0.001799 -0.000741 0.000455 -0.000726 -0.000538 3C 1f-3 0.000067 -0.000071 -0.000053 0.000059 -0.000212 -0.000139 4C 1s -0.003394 0.014217 -0.031392 0.029407 0.026549 0.024055 4C 2s -0.007327 0.030714 -0.068392 0.064062 0.057835 0.052533 4C 3s 0.011742 -0.049840 0.112576 -0.104268 -0.093730 -0.090175 4C 4s 0.014471 -0.057319 0.158992 -0.157628 -0.145950 -0.104011 4C 5s 0.001541 -0.019410 0.017932 -0.010007 -0.004662 -0.011999 4C 1pz -0.013775 0.057030 0.008027 -0.005437 0.004425 0.004082 4C 1px -0.002954 0.011062 0.002185 -0.005743 0.003177 -0.011172 4C 1py -0.007560 0.036506 0.004432 0.000980 -0.006831 -0.002344 4C 2pz -0.008980 0.035220 -0.003922 0.000157 0.008401 0.011789 4C 2px -0.002194 0.006955 -0.001728 0.002440 0.006855 -0.002512 4C 2py -0.004715 0.022597 -0.003824 0.006302 -0.000730 0.005665 4C 3pz 0.000119 -0.008715 0.013072 -0.017158 -0.016366 0.000982 4C 3px -0.000301 -0.001474 0.003236 0.002017 0.003226 0.001202 4C 3py 0.004665 -0.006594 0.008400 -0.003966 -0.021255 -0.000134 4C 1dz2 0.000447 -0.001936 -0.001230 0.000465 0.000616 0.000609 4C 1dxz 0.000285 -0.001253 -0.002081 0.001330 0.001353 0.000496 4C 1dyz 0.000479 -0.002131 0.000201 -0.000646 -0.000683 -0.000570 4C 1dx2y2 -0.000298 0.001424 0.003255 -0.002323 -0.001862 -0.001548 4C 1dxy 0.000014 -0.000051 0.001527 -0.001311 -0.001028 -0.001213 4C 2dz2 0.000154 -0.002744 0.000268 -0.002288 -0.000590 -0.002017 4C 2dxz -0.000016 -0.001469 -0.003285 0.002573 0.002892 0.000876 4C 2dyz 0.001265 -0.003196 0.003589 -0.004182 -0.005181 -0.002794 4C 2dx2y2 -0.000998 0.001969 0.004579 -0.003830 -0.001574 -0.000258 4C 2dxy -0.000006 -0.000113 0.003284 -0.002359 -0.002241 0.000180 4C 1f0 -0.000090 0.000157 -0.001319 0.001057 0.001117 0.000767 4C 1f+1 -0.000031 0.000127 -0.002640 0.002326 0.001930 0.001476 4C 1f-1 -0.000258 0.000981 -0.001842 0.001496 0.001480 0.001347 4C 1f+2 0.000035 -0.000355 0.002675 -0.002386 -0.001840 -0.001513 4C 1f-2 -0.000136 0.000364 -0.000471 0.000340 0.000643 0.000392 4C 1f+3 0.000019 0.000120 0.000134 -0.000017 -0.000346 0.000062 4C 1f-3 0.000012 -0.000082 -0.001923 0.001554 0.001501 0.001099 5C 1s 0.021350 -0.014704 -0.030775 0.020517 -0.036601 -0.025802 5C 2s 0.046080 -0.031764 -0.067048 0.044697 -0.079743 -0.056343 5C 3s -0.074085 0.051254 0.110018 -0.072541 0.129128 0.096071 5C 4s -0.088276 0.060882 0.157914 -0.111604 0.201215 0.115196 5C 5s -0.010446 0.021073 0.016830 -0.002716 0.005897 0.010898 5C 1pz 0.046966 -0.033378 0.003715 -0.007554 -0.005812 0.001919 5C 1px 0.031153 -0.022207 0.002828 -0.000984 -0.001107 -0.008694 5C 1py -0.081433 0.058234 -0.007790 -0.000815 -0.003448 -0.001083 5C 2pz 0.031943 -0.021080 -0.002580 -0.002711 -0.009320 -0.004741 5C 2px 0.019335 -0.013563 -0.000152 -0.003263 -0.000460 -0.007707 5C 2py -0.055246 0.037071 0.002808 -0.005023 0.004504 0.008901 5C 3pz -0.005635 0.005240 0.010944 -0.011356 0.010943 0.001217 5C 3px -0.004274 0.003062 0.007150 -0.011512 0.013039 0.001879 5C 3py 0.009846 -0.008198 -0.018616 0.004805 -0.030067 -0.002308 5C 1dz2 0.000138 -0.000054 -0.001857 0.000915 -0.001954 -0.001010 5C 1dxz -0.001666 0.001267 -0.002090 0.000893 -0.001736 -0.001248 5C 1dyz 0.002430 -0.001760 -0.000969 0.000958 -0.001390 -0.001140 5C 1dx2y2 0.003127 -0.002351 0.002991 -0.001455 0.002273 0.001224 5C 1dxy 0.002179 -0.001602 0.000959 -0.000287 0.000469 0.000620 5C 2dz2 0.000849 -0.000433 -0.003986 0.001689 -0.005546 -0.001455 5C 2dxz -0.003286 0.001851 -0.002817 0.000720 -0.002185 -0.000232 5C 2dyz 0.004334 -0.002662 -0.004740 0.003939 -0.006272 -0.002692 5C 2dx2y2 0.005386 -0.003202 0.003969 -0.002276 0.001641 -0.000063 5C 2dxy 0.004634 -0.002652 0.000452 0.000665 -0.001436 -0.001801 5C 1f0 -0.001078 0.000699 -0.000005 0.000033 0.000167 0.000206 5C 1f+1 -0.000140 0.000074 -0.001611 0.001085 -0.001559 -0.000927 5C 1f-1 -0.000038 0.000008 0.000279 0.000052 0.000501 0.000162 5C 1f+2 -0.000998 0.000689 0.001053 -0.000773 0.001016 0.000880 5C 1f-2 -0.000656 0.000482 0.002443 -0.001370 0.002631 0.001741 5C 1f+3 0.000714 -0.000506 -0.002745 0.001685 -0.002911 -0.001748 5C 1f-3 -0.000202 0.000176 0.002414 -0.001435 0.002623 0.001542 6C 1s -0.021072 -0.015126 -0.030750 -0.020567 0.037724 -0.023039 6C 2s -0.045479 -0.032677 -0.066995 -0.044806 0.082198 -0.050324 6C 3s 0.073135 0.052733 0.109952 0.072715 -0.133405 0.086345 6C 4s 0.087005 0.062573 0.157692 0.111899 -0.205659 0.099844 6C 5s 0.009852 0.021290 0.016958 0.002582 -0.005984 0.010474 6C 1pz 0.046309 0.034327 -0.003745 -0.007618 -0.005483 -0.002509 6C 1px 0.030781 0.022881 -0.002764 -0.000820 -0.002060 0.008939 6C 1py -0.080275 -0.059818 0.007804 -0.000754 -0.003646 0.000994 6C 2pz 0.031516 0.021705 0.002609 -0.002733 -0.009482 0.003972 6C 2px 0.019088 0.013970 0.000124 -0.003212 -0.001153 0.007868 6C 2py -0.054479 -0.038104 -0.002857 -0.005049 0.004969 -0.008483 6C 3pz -0.005444 -0.005279 -0.010859 -0.011309 0.010776 -0.000393 6C 3px -0.004172 -0.003177 -0.006980 -0.011453 0.012866 -0.000716 6C 3py 0.009540 0.008459 0.018459 0.004724 -0.029665 -0.000001 6C 1dz2 -0.000137 -0.000056 -0.001863 -0.000919 0.001994 -0.000863 6C 1dxz 0.001640 0.001298 -0.002075 -0.000892 0.001791 -0.001117 6C 1dyz -0.002394 -0.001807 -0.000970 -0.000966 0.001454 -0.001043 6C 1dx2y2 -0.003076 -0.002411 0.002989 0.001455 -0.002311 0.001046 6C 1dxy -0.002153 -0.001650 0.000970 0.000300 -0.000530 0.000602 6C 2dz2 -0.000831 -0.000457 -0.004003 -0.001713 0.005587 -0.001044 6C 2dxz 0.003244 0.001899 -0.002762 -0.000678 0.002105 -0.000040 6C 2dyz -0.004261 -0.002731 -0.004729 -0.003945 0.006344 -0.002201 6C 2dx2y2 -0.005299 -0.003292 0.003957 0.002274 -0.001592 -0.000183 6C 2dxy -0.004604 -0.002757 0.000456 -0.000675 0.001591 -0.001732 6C 1f0 -0.001063 -0.000719 0.000011 0.000039 0.000170 -0.000185 6C 1f+1 -0.000138 -0.000075 0.001603 0.001082 -0.001589 0.000803 6C 1f-1 -0.000036 -0.000010 -0.000282 0.000049 0.000508 -0.000126 6C 1f+2 -0.000983 -0.000707 -0.001056 -0.000777 0.001060 -0.000808 6C 1f-2 -0.000649 -0.000498 -0.002436 -0.001374 0.002703 -0.001543 6C 1f+3 0.000702 0.000518 0.002753 0.001696 -0.002988 0.001528 6C 1f-3 -0.000197 -0.000180 -0.002405 -0.001434 0.002677 -0.001344 7C 1s 0.002978 0.014768 -0.031330 -0.029289 -0.027585 0.022054 7C 2s 0.006429 0.031907 -0.068256 -0.063803 -0.060098 0.048173 7C 3s -0.010313 -0.051864 0.112320 0.103761 0.097666 -0.083086 7C 4s -0.012649 -0.059104 0.158827 0.157470 0.150097 -0.093089 7C 5s -0.001062 -0.019762 0.017774 0.009534 0.004524 -0.011387 7C 1pz -0.012150 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0.000046 0.000249 -0.000196 -0.000184 -0.000062 0.000070 33O 1f+3 0.000050 0.000257 0.000197 0.000188 0.000161 -0.000151 33O 1f-3 0.000023 0.000127 -0.000125 -0.000129 -0.000046 0.000050 34O 1s 0.012772 0.009678 0.013100 0.010148 -0.018615 0.011119 34O 2s 0.030489 0.023111 0.031153 0.024211 -0.044484 0.026614 34O 3s -0.045892 -0.034803 -0.043530 -0.035115 0.065612 -0.039861 34O 4s -0.060765 -0.047036 -0.084410 -0.058685 0.102806 -0.062011 34O 5s -0.043858 -0.030754 -0.045802 -0.053978 0.110698 -0.045053 34O 1pz 0.013708 0.009688 0.009007 -0.005950 -0.011275 0.003419 34O 1px 0.008605 0.005555 0.088584 0.057318 -0.106104 0.055486 34O 1py -0.022757 -0.016404 -0.035452 -0.022515 0.029122 -0.017509 34O 2pz 0.012394 0.008478 0.008761 -0.004373 -0.011150 0.003217 34O 2px 0.006110 0.003723 0.066495 0.042059 -0.077798 0.041374 34O 2py -0.020138 -0.014025 -0.029777 -0.019238 0.024050 -0.014045 34O 3pz 0.005510 0.003194 -0.004007 -0.001189 -0.005420 -0.001131 34O 3px -0.000943 -0.003689 0.012211 0.007215 -0.022822 0.020140 34O 3py -0.007915 -0.004058 0.003760 -0.001045 0.008132 -0.003703 34O 1dz2 -0.000254 -0.000129 -0.001298 -0.000730 0.001704 -0.000787 34O 1dxz 0.000583 0.000383 -0.000192 -0.000176 0.000013 -0.000116 34O 1dyz -0.000210 -0.000081 0.000263 -0.000099 0.000094 0.000188 34O 1dx2y2 -0.000206 -0.000148 0.002142 0.001312 -0.002226 0.001225 34O 1dxy -0.000968 -0.000617 -0.000767 -0.000628 0.001066 -0.000484 34O 2dz2 0.000169 0.000119 -0.001287 -0.000314 0.001197 -0.001037 34O 2dxz 0.001728 0.001517 -0.001246 -0.001168 0.001481 -0.000773 34O 2dyz 0.000631 0.000071 0.001175 0.001259 -0.002456 0.000610 34O 2dx2y2 -0.000728 -0.000925 0.003486 0.002021 -0.004002 0.002538 34O 2dxy -0.002294 -0.002018 0.000448 0.000619 -0.001296 -0.000115 34O 1f0 -0.000401 -0.000293 -0.000089 0.000004 0.000201 -0.000076 34O 1f+1 0.000046 0.000049 -0.000441 -0.000291 0.000501 -0.000304 34O 1f-1 0.000174 0.000124 0.000114 0.000094 -0.000096 0.000070 34O 1f+2 0.000233 0.000177 -0.000135 -0.000204 0.000145 -0.000146 34O 1f-2 -0.000303 -0.000200 -0.000171 -0.000068 0.000288 -0.000132 34O 1f+3 0.000560 0.000416 -0.000312 -0.000133 0.000341 -0.000207 34O 1f-3 0.000554 0.000398 0.000494 0.000332 -0.000560 0.000306 35O 1s -0.001822 -0.009371 0.013475 0.014755 0.013771 -0.012004 35O 2s -0.004350 -0.022387 0.032081 0.035276 0.032929 -0.028717 35O 3s 0.006555 0.033849 -0.045322 -0.052237 -0.048902 0.042887 35O 4s 0.008641 0.044891 -0.085272 -0.081280 -0.075067 0.066519 35O 5s 0.005429 0.029722 -0.043156 -0.074652 -0.072844 0.041843 35O 1pz -0.004225 -0.016139 0.028219 0.015354 0.023787 -0.017838 35O 1px -0.001147 -0.002311 0.080011 0.078151 0.073850 -0.066099 35O 1py -0.000452 -0.010061 0.049912 0.048610 0.029932 -0.038840 35O 2pz -0.003717 -0.013869 0.024595 0.013406 0.020950 -0.015081 35O 2px -0.000905 -0.001300 0.060292 0.057792 0.055378 -0.051230 35O 2py -0.000466 -0.008477 0.039562 0.038336 0.022530 -0.030876 35O 3pz -0.000640 -0.004659 -0.005432 0.004071 0.007258 -0.000280 35O 3px 0.000809 0.003715 0.014059 0.024196 0.019890 -0.025157 35O 3py -0.001123 -0.001337 0.003533 0.013475 0.011178 -0.010477 35O 1dz2 0.000047 -0.000078 -0.001391 -0.001001 -0.001088 0.000953 35O 1dxz -0.000110 -0.000554 0.000388 0.000348 0.000449 -0.000336 35O 1dyz -0.000134 -0.000350 -0.000009 0.000254 0.000449 -0.000052 35O 1dx2y2 0.000068 0.000246 0.001405 0.001240 0.001144 -0.001019 35O 1dxy -0.000020 -0.000228 0.001594 0.001584 0.001247 -0.001175 35O 2dz2 -0.000001 -0.000367 -0.002621 -0.002708 -0.002830 0.002190 35O 2dxz -0.000378 -0.002059 -0.000438 -0.000625 -0.000333 -0.000310 35O 2dyz -0.000057 -0.000815 -0.001301 -0.002011 -0.001823 0.000576 35O 2dx2y2 0.000188 0.001199 0.002843 0.002637 0.002535 -0.002235 35O 2dxy -0.000065 -0.000510 0.002101 0.001750 0.001161 -0.002114 35O 1f0 0.000056 0.000313 -0.000228 -0.000203 -0.000222 0.000222 35O 1f+1 -0.000058 -0.000271 -0.000293 -0.000336 -0.000208 0.000312 35O 1f-1 -0.000033 -0.000149 -0.000046 -0.000035 0.000072 0.000026 35O 1f+2 -0.000035 -0.000153 0.000056 -0.000007 0.000108 -0.000086 35O 1f-2 -0.000092 -0.000429 0.000418 0.000400 0.000426 -0.000366 35O 1f+3 -0.000062 -0.000319 -0.000037 0.000001 -0.000125 0.000027 35O 1f-3 0.000003 -0.000014 -0.000715 -0.000738 -0.000610 0.000663 54 55 56 57 58 59 -0.52695 -0.52218 -0.50109 -0.46891 -0.46884 -0.46705 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000043 -0.000164 -0.008193 -0.000179 0.000028 0.000024 0Cu 2s -0.000134 0.000526 0.026174 0.000500 -0.000058 -0.000078 0Cu 3s 0.000338 -0.001244 -0.062107 -0.001485 0.000276 0.000184 0Cu 4s 0.000270 -0.001241 -0.061914 -0.000715 -0.000094 0.000186 0Cu 5s -0.000593 0.004697 0.247688 -0.003773 0.003819 0.000056 0Cu 6s -0.000350 0.000619 0.026842 0.013259 -0.005796 -0.000683 0Cu 1pz -0.002986 0.008372 -0.000996 0.002927 -0.001412 0.018795 0Cu 1px -0.000849 0.002888 0.002929 -0.002359 0.001121 0.006530 0Cu 1py -0.000134 -0.000265 0.000641 0.018175 -0.008287 -0.002293 0Cu 2pz 0.008135 -0.023095 0.002761 -0.008071 0.003908 -0.051827 0Cu 2px 0.002313 -0.007971 -0.008157 0.006503 -0.003086 -0.018016 0Cu 2py 0.000372 0.000741 -0.001836 -0.050125 0.022852 0.006328 0Cu 3pz 0.001014 -0.000089 0.000020 -0.000326 0.000040 -0.002234 0Cu 3px 0.000295 -0.000008 0.000238 0.000225 -0.000132 -0.000702 0Cu 3py -0.000037 -0.000084 0.000499 -0.002051 0.000957 0.000239 0Cu 1dz2 -0.010924 0.006402 0.025263 -0.017528 -0.034428 -0.004734 0Cu 1dxz -0.008303 -0.007822 0.033796 0.003526 0.003685 0.008554 0Cu 1dyz -0.046060 0.001026 0.006943 -0.046777 -0.089907 0.003009 0Cu 1dx2y2 -0.009046 -0.003328 -0.049167 -0.008210 -0.011008 0.003426 0Cu 1dxy -0.017460 0.000412 -0.020352 -0.002521 -0.042760 -0.001131 0Cu 2dz2 -0.006836 0.003607 0.014907 -0.010597 -0.020735 -0.002985 0Cu 2dxz -0.004765 -0.004382 0.019969 0.002132 0.002189 0.005386 0Cu 2dyz -0.027997 0.000605 0.004097 -0.028265 -0.054158 0.001999 0Cu 2dx2y2 -0.005409 -0.001852 -0.029093 -0.005012 -0.006614 0.002199 0Cu 2dxy -0.010650 0.000235 -0.011919 -0.001258 -0.025907 -0.000645 0Cu 3dz2 -0.007731 0.004152 0.015019 -0.010388 -0.020856 -0.001646 0Cu 3dxz -0.004461 -0.004844 0.020139 0.001844 0.002566 0.003107 0Cu 3dyz -0.030113 0.001001 0.004058 -0.027358 -0.054740 0.000694 0Cu 3dx2y2 -0.005540 -0.002141 -0.029167 -0.004387 -0.006834 0.001073 0Cu 3dxy -0.011385 0.000365 -0.012177 -0.004773 -0.024289 -0.000617 0Cu 4pz -0.015921 0.020590 -0.001442 0.009222 -0.004811 0.066626 0Cu 4px -0.004928 0.007111 0.001732 -0.005326 0.002254 0.022671 0Cu 4py 0.000281 0.000142 -0.001827 0.064149 -0.029038 -0.008707 0Cu 4dz2 0.000059 0.004571 0.010045 -0.000721 -0.004551 0.006805 0Cu 4dxz -0.002712 -0.002418 0.011601 -0.003304 0.002337 -0.003934 0Cu 4dyz -0.006354 0.008285 0.003367 -0.002169 -0.010679 0.013984 0Cu 4dx2y2 -0.002298 -0.001498 -0.017722 0.007090 -0.004588 -0.000820 0Cu 4dxy -0.001981 0.003032 -0.012972 0.001340 -0.004840 0.005610 0Cu 1f0 0.000105 -0.000082 0.000023 0.000593 -0.000227 -0.000304 0Cu 1f+1 0.000091 0.000331 -0.000012 0.000112 -0.000103 0.000402 0Cu 1f-1 -0.000022 0.000437 0.000004 0.000953 -0.000372 0.000783 0Cu 1f+2 0.000010 -0.000672 -0.000013 0.000074 0.000006 -0.001187 0Cu 1f-2 -0.000113 -0.000107 -0.000004 0.000756 -0.000472 -0.000268 0Cu 1f+3 0.000022 0.000353 -0.000028 -0.000418 0.000205 0.000664 0Cu 1f-3 0.000056 -0.000022 -0.000017 0.000384 -0.000103 -0.000071 1Cu 1s 0.000036 0.000143 0.008191 -0.000132 0.000118 0.000042 1Cu 2s -0.000110 -0.000458 -0.026166 0.000350 -0.000346 -0.000134 1Cu 3s 0.000285 0.001080 0.062091 -0.001131 0.000953 0.000316 1Cu 4s 0.000207 0.001092 0.061886 -0.000342 0.000621 0.000322 1Cu 5s -0.000314 -0.004197 -0.247463 -0.005584 0.000276 -0.000557 1Cu 6s 0.000159 -0.000536 -0.026847 0.013029 -0.006258 -0.000802 1Cu 1pz 0.002920 0.008358 -0.000948 -0.003030 0.001253 -0.018783 1Cu 1px 0.000924 0.002917 0.002953 0.002340 -0.001130 -0.006525 1Cu 1py -0.000350 -0.000321 0.000648 -0.018135 0.008352 0.002341 1Cu 2pz -0.007955 -0.023058 0.002630 0.008366 -0.003445 0.051794 1Cu 2px -0.002518 -0.008050 -0.008221 -0.006449 0.003115 0.018003 1Cu 2py 0.000958 0.000895 -0.001853 0.050014 -0.023035 -0.006459 1Cu 3pz -0.001004 -0.000082 0.000014 0.000240 -0.000219 0.002233 1Cu 3px -0.000309 -0.000016 0.000233 -0.000233 0.000107 0.000697 1Cu 3py 0.000082 -0.000063 0.000491 0.002066 -0.000933 -0.000259 1Cu 1dz2 -0.011104 -0.006294 -0.025199 0.014708 0.036321 -0.005024 1Cu 1dxz -0.008317 0.007886 -0.033857 -0.000249 -0.004859 0.008728 1Cu 1dyz -0.046037 -0.000923 -0.006842 0.037479 0.093861 0.002407 1Cu 1dx2y2 -0.009140 0.003129 0.049146 0.003254 0.013729 0.003377 1Cu 1dxy -0.017423 -0.000368 0.020358 0.030786 0.029863 -0.000912 1Cu 2dz2 -0.006946 -0.003540 -0.014869 0.008831 0.021899 -0.003162 1Cu 2dxz -0.004775 0.004419 -0.020007 -0.000117 -0.002913 0.005490 1Cu 2dyz -0.027987 -0.000542 -0.004037 0.022526 0.056612 0.001639 1Cu 2dx2y2 -0.005465 0.001733 0.029081 0.001896 0.008296 0.002174 1Cu 2dxy -0.010617 -0.000210 0.011924 0.018829 0.017886 -0.000518 1Cu 3dz2 -0.007837 -0.004091 -0.014978 0.009054 0.021768 -0.001799 1Cu 3dxz -0.004477 0.004891 -0.020161 -0.000643 -0.002958 0.003186 1Cu 3dyz -0.030070 -0.000936 -0.003991 0.023526 0.056298 0.000331 1Cu 3dx2y2 -0.005589 0.002023 0.029147 0.002463 0.007968 0.001030 1Cu 3dxy -0.011392 -0.000340 0.012179 0.015294 0.019494 -0.000537 1Cu 4pz 0.015658 0.020464 -0.001306 -0.009692 0.003701 -0.066498 1Cu 4px 0.005183 0.007175 0.001821 0.005024 -0.002892 -0.022639 1Cu 4py -0.001863 -0.000208 -0.001805 -0.063810 0.029638 0.008983 1Cu 4dz2 0.000116 -0.004563 -0.010093 0.003108 0.003471 0.006751 1Cu 4dxz -0.002698 0.002432 -0.011565 -0.004173 0.001030 -0.003892 1Cu 4dyz -0.006360 -0.008153 -0.003469 0.007082 0.008418 0.013845 1Cu 4dx2y2 -0.002272 0.001654 0.017668 0.008244 -0.002329 -0.001084 1Cu 4dxy -0.001790 -0.003026 0.012823 0.004742 0.002086 0.005480 1Cu 1f0 -0.000121 -0.000081 0.000021 -0.000561 0.000304 0.000301 1Cu 1f+1 -0.000092 0.000331 -0.000010 -0.000156 0.000017 -0.000402 1Cu 1f-1 -0.000002 0.000438 0.000004 -0.000904 0.000475 -0.000788 1Cu 1f+2 -0.000012 -0.000672 -0.000016 -0.000043 0.000062 0.001184 1Cu 1f-2 0.000092 -0.000106 -0.000002 -0.000851 0.000263 0.000265 1Cu 1f+3 -0.000008 0.000353 -0.000027 0.000425 -0.000188 -0.000664 1Cu 1f-3 -0.000067 -0.000022 -0.000019 -0.000329 0.000223 0.000071 2C 1s 0.009414 0.009863 0.000032 -0.000096 0.000035 -0.000008 2C 2s 0.020330 0.021301 0.000063 -0.000205 0.000079 -0.000022 2C 3s -0.030010 -0.030773 -0.000064 0.000187 -0.000092 0.000021 2C 4s -0.052816 -0.059261 -0.000423 0.001640 -0.000323 0.000417 2C 5s -0.008592 0.026202 0.010744 -0.007195 -0.000174 -0.011554 2C 1pz 0.040089 0.044713 0.012337 -0.022201 -0.008117 -0.018049 2C 1px 0.004573 0.007796 -0.038478 0.067513 0.026847 0.056698 2C 1py 0.023969 0.025966 -0.007661 0.013333 0.005592 0.011605 2C 2pz 0.024170 0.025147 0.008729 -0.015219 -0.006303 -0.013379 2C 2px 0.002667 0.004018 -0.026669 0.049069 0.019381 0.042105 2C 2py 0.013687 0.014163 -0.005187 0.010104 0.003933 0.009086 2C 3pz 0.008091 0.016667 0.004648 -0.010153 -0.000686 -0.006660 2C 3px 0.000393 0.004730 -0.008131 0.023132 0.005949 0.015693 2C 3py 0.004432 0.010034 -0.000031 0.002871 0.001268 0.000137 2C 1dz2 0.001769 0.001976 0.000881 -0.001154 -0.000454 -0.000961 2C 1dxz 0.000668 0.000769 -0.001297 0.001602 0.000635 0.001347 2C 1dyz 0.002276 0.002551 -0.000449 0.000868 0.000374 0.000791 2C 1dx2y2 -0.000817 -0.000743 -0.000713 0.001284 0.000530 0.001131 2C 1dxy 0.000407 0.000517 0.000040 -0.000665 -0.000317 -0.000693 2C 2dz2 0.000471 -0.000025 0.001080 -0.001580 -0.000451 -0.001297 2C 2dxz -0.000163 0.000429 -0.001779 0.003113 0.000701 0.002554 2C 2dyz 0.000667 -0.000813 -0.000047 0.000127 -0.000041 -0.000005 2C 2dx2y2 -0.000215 -0.000408 -0.000167 0.000159 0.000115 -0.000035 2C 2dxy -0.000159 -0.000386 -0.001411 0.002393 0.000474 0.002184 2C 1f0 -0.000154 -0.000147 0.000658 -0.000961 -0.000325 -0.000825 2C 1f+1 -0.000041 0.000011 -0.000694 0.001036 0.000343 0.000850 2C 1f-1 -0.000435 -0.000569 0.000349 -0.000472 -0.000208 -0.000393 2C 1f+2 0.000078 0.000216 -0.000161 0.000298 0.000079 0.000243 2C 1f-2 -0.000673 -0.000697 -0.000982 0.001431 0.000520 0.001216 2C 1f+3 0.000397 0.000428 -0.000410 0.000659 0.000239 0.000570 2C 1f-3 -0.000361 -0.000449 0.000201 -0.000252 -0.000089 -0.000202 3C 1s -0.009066 0.007685 -0.000150 -0.000155 -0.000003 0.000100 3C 2s -0.019586 0.016602 -0.000316 -0.000326 -0.000005 0.000220 3C 3s 0.029156 -0.024196 0.000421 0.000294 0.000040 -0.000304 3C 4s 0.049787 -0.045265 0.001284 0.002165 -0.000153 -0.000934 3C 5s 0.005615 0.022608 -0.012243 0.001281 -0.002099 0.011046 3C 1pz -0.020364 0.020326 0.011876 0.022740 0.008105 -0.016240 3C 1px -0.016262 0.013001 -0.038322 -0.072652 -0.024896 0.051998 3C 1py 0.036869 -0.032675 -0.006914 -0.013587 -0.005116 0.009907 3C 2pz -0.012132 0.012594 0.008354 0.018048 0.005642 -0.012315 3C 2px -0.009742 0.007907 -0.026801 -0.053442 -0.017827 0.037676 3C 2py 0.022696 -0.017855 -0.004886 -0.010626 -0.003314 0.007381 3C 3pz -0.003463 0.004544 0.001270 0.004707 0.002780 -0.004268 3C 3px -0.004643 0.003027 -0.009779 -0.021882 -0.007360 0.021155 3C 3py 0.008182 -0.016059 0.000769 -0.004323 -0.001412 0.001318 3C 1dz2 0.000456 -0.000323 -0.000300 -0.000994 -0.000332 0.000681 3C 1dxz -0.000779 0.000761 0.000211 0.000978 0.000300 -0.000624 3C 1dyz 0.001861 -0.001725 -0.000585 -0.000840 -0.000291 0.000593 3C 1dx2y2 0.001530 -0.001338 -0.000340 -0.000168 -0.000055 0.000107 3C 1dxy 0.001417 -0.001202 0.001570 0.002340 0.000773 -0.001607 3C 2dz2 0.000004 0.000570 0.000342 0.000904 0.000051 -0.000660 3C 2dxz -0.000516 0.000222 -0.000748 -0.001485 -0.000100 0.000986 3C 2dyz 0.000848 0.000180 -0.000903 -0.001459 -0.000235 0.001158 3C 2dx2y2 0.000525 -0.000558 -0.001229 -0.002384 -0.000383 0.001745 3C 2dxy 0.000629 0.000175 0.001726 0.002894 0.000722 -0.002203 3C 1f0 -0.000100 0.000105 0.000015 0.000082 0.000036 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0.003264 -0.002161 -0.067250 0.043162 -0.091852 -0.068806 6C 2py 0.008774 0.011379 -0.013347 0.008793 -0.017625 -0.013239 6C 3pz 0.001367 0.016462 0.004541 0.000443 0.002718 -0.009496 6C 3px 0.001301 0.011312 -0.031219 -0.007023 -0.007307 -0.001681 6C 3py -0.001652 -0.016735 0.000699 -0.000509 -0.000672 0.014753 6C 1dz2 0.001173 0.000740 -0.001019 0.000191 -0.000851 -0.000979 6C 1dxz 0.000597 0.000694 0.001292 -0.000155 0.001083 0.001417 6C 1dyz 0.000671 0.000611 0.001261 -0.000593 0.001234 0.000918 6C 1dx2y2 -0.001449 -0.001140 0.001720 -0.000850 0.001707 0.001255 6C 1dxy 0.000134 -0.000220 -0.002615 0.001499 -0.002677 -0.001400 6C 2dz2 0.001563 0.000784 0.002844 -0.000948 0.003375 0.000307 6C 2dxz 0.000944 -0.000249 -0.004442 0.002257 -0.005843 -0.001518 6C 2dyz 0.002952 0.004086 -0.003917 0.000850 -0.004184 -0.002905 6C 2dx2y2 -0.000247 -0.000398 -0.004295 0.000546 -0.005190 -0.002375 6C 2dxy -0.000444 0.000954 0.007556 0.000490 0.007491 0.005670 6C 1f0 0.000218 0.000128 -0.001173 0.001115 -0.001759 -0.001152 6C 1f+1 -0.000901 -0.000753 0.000997 -0.001013 0.001488 0.001017 6C 1f-1 0.000209 -0.000049 0.000156 -0.000104 0.000139 -0.000077 6C 1f+2 0.000716 0.000794 0.001484 -0.001067 0.002035 0.001487 6C 1f-2 0.001408 0.001101 0.000588 -0.000547 0.000980 0.001009 6C 1f+3 -0.001735 -0.001299 0.001736 -0.001116 0.002277 0.002201 6C 1f-3 0.001359 0.000988 0.001046 -0.000548 0.001321 0.001112 7C 1s -0.022749 0.023110 -0.000058 -0.000047 0.000105 -0.000069 7C 2s -0.049654 0.050355 -0.000122 -0.000118 0.000227 -0.000141 7C 3s 0.083383 -0.081770 0.000719 0.001403 -0.001233 0.001230 7C 4s 0.109997 -0.126810 -0.002746 -0.007169 0.005201 -0.006752 7C 5s 0.019526 -0.001489 0.001846 -0.007606 0.004469 -0.013358 7C 1pz -0.001022 -0.003077 0.035419 0.016336 -0.045987 0.038103 7C 1px 0.013375 -0.004956 -0.110209 -0.052026 0.143372 -0.117255 7C 1py 0.004605 -0.009335 -0.022173 -0.011322 0.028664 -0.023588 7C 2pz 0.006626 -0.009529 0.022169 0.012651 -0.028747 0.025405 7C 2px 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0.000086 0.000039 8C 1f+1 -0.000505 -0.000394 0.000074 -0.000027 0.000076 0.000058 8C 1f-1 -0.000279 -0.000306 -0.000458 0.000306 -0.000712 -0.000514 8C 1f+2 0.000688 0.000580 -0.000688 0.000494 -0.001096 -0.000829 8C 1f-2 0.000016 0.000053 0.000653 -0.000399 0.000976 0.000691 8C 1f+3 -0.000335 -0.000375 -0.000585 0.000432 -0.000912 -0.000706 8C 1f-3 -0.000063 -0.000019 -0.000840 0.000568 -0.001274 -0.000948 9C 1s 0.009807 -0.009936 -0.000076 -0.000087 0.000105 -0.000063 9C 2s 0.021177 -0.021458 -0.000157 -0.000189 0.000223 -0.000141 9C 3s -0.031182 0.030942 0.000224 0.000185 -0.000287 0.000209 9C 4s -0.055373 0.059959 0.000617 0.001308 -0.001265 0.000745 9C 5s -0.007611 -0.026825 -0.010412 -0.003617 0.004038 -0.010585 9C 1pz -0.041643 0.044999 0.012539 0.008412 -0.022302 0.018500 9C 1px -0.004944 0.007902 -0.038276 -0.023826 0.068432 -0.056932 9C 1py -0.025063 0.026163 -0.007631 -0.004746 0.013531 -0.011566 9C 2pz -0.024958 0.025269 0.008816 0.005158 -0.015701 0.013654 9C 2px 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0.002095 0.002574 0.001064 -0.001904 30O 2dz2 0.000215 0.000090 -0.000113 -0.000156 -0.000055 -0.000033 30O 2dxz 0.001480 -0.001336 -0.003364 -0.004805 -0.001535 0.003518 30O 2dyz 0.000241 0.000375 -0.001444 -0.000858 -0.001458 0.000331 30O 2dx2y2 -0.001033 0.001240 0.000944 0.001871 -0.000154 -0.001789 30O 2dxy -0.001616 0.002166 0.003978 0.005815 0.001820 -0.004253 30O 1f0 -0.000267 0.000252 0.000449 0.000725 0.000297 -0.000555 30O 1f+1 -0.000057 0.000030 0.000266 0.000404 0.000145 -0.000231 30O 1f-1 -0.000145 0.000077 0.000336 0.000574 0.000168 -0.000278 30O 1f+2 -0.000165 0.000224 0.000447 0.000705 0.000297 -0.000464 30O 1f-2 0.000290 -0.000279 -0.000868 -0.001181 -0.000399 0.000813 30O 1f+3 -0.000064 0.000142 0.000613 0.000742 0.000298 -0.000562 30O 1f-3 0.000115 -0.000064 -0.000236 -0.000353 -0.000092 0.000225 31O 1s -0.010696 -0.008643 -0.008103 0.005951 -0.015155 -0.010796 31O 2s -0.025598 -0.020688 -0.019194 0.014137 -0.036156 -0.025722 31O 3s 0.038172 0.031024 0.026160 -0.019786 0.052809 0.037094 31O 4s 0.060719 0.045581 0.051895 -0.035777 0.086586 0.062149 31O 5s 0.047672 0.054429 0.012489 -0.025342 0.058907 0.043387 31O 1pz -0.030103 -0.020851 -0.071504 0.047367 -0.101059 -0.059073 31O 1px 0.030294 0.025996 0.039651 -0.027646 0.061686 0.048371 31O 1py 0.032503 0.035116 0.092718 -0.042453 0.122352 0.094353 31O 2pz -0.022797 -0.015758 -0.059882 0.038440 -0.081741 -0.047570 31O 2px 0.021294 0.017834 0.031880 -0.020309 0.047993 0.036795 31O 2py 0.024937 0.027924 0.078074 -0.034434 0.099672 0.077466 31O 3pz -0.007655 -0.007449 -0.007881 0.018275 -0.035292 -0.025266 31O 3px 0.009875 0.004408 0.014890 -0.009649 0.026810 0.022796 31O 3py 0.007748 0.013951 0.008867 -0.019655 0.042088 0.037534 31O 1dz2 0.000233 0.000259 0.000293 -0.000322 0.000376 0.000226 31O 1dxz 0.000798 0.000560 0.001634 -0.000942 0.002114 0.001261 31O 1dyz 0.000542 0.000771 0.001485 -0.001177 0.002220 0.001962 31O 1dx2y2 -0.000179 -0.000041 0.000012 -0.000321 0.000373 0.000239 31O 1dxy -0.000960 -0.000875 -0.002091 0.000866 -0.002661 -0.001905 31O 2dz2 0.000220 -0.000086 0.000119 -0.000051 0.000183 -0.000012 31O 2dxz 0.001581 0.001332 0.003362 -0.001988 0.004643 0.003498 31O 2dyz 0.000209 -0.000386 0.001451 0.000539 0.001595 0.000309 31O 2dx2y2 -0.001100 -0.001234 -0.000928 0.001325 -0.001325 -0.001791 31O 2dxy -0.001724 -0.002167 -0.003980 0.002410 -0.005632 -0.004256 31O 1f0 0.000282 0.000252 0.000449 -0.000248 0.000749 0.000555 31O 1f+1 0.000059 0.000027 0.000263 -0.000155 0.000392 0.000224 31O 1f-1 0.000155 0.000076 0.000333 -0.000249 0.000538 0.000273 31O 1f+2 0.000177 0.000226 0.000447 -0.000234 0.000732 0.000464 31O 1f-2 -0.000307 -0.000276 -0.000865 0.000467 -0.001155 -0.000807 31O 1f+3 0.000070 0.000142 0.000615 -0.000258 0.000763 0.000563 31O 1f-3 -0.000122 -0.000063 -0.000235 0.000159 -0.000331 -0.000226 32O 1s -0.000037 0.000006 -0.000399 -0.002337 0.001158 0.000189 32O 2s -0.000074 0.000001 -0.001080 -0.005608 0.002780 0.000449 32O 3s -0.000036 0.000121 0.003115 0.008501 -0.004195 -0.000605 32O 4s 0.000522 -0.000175 -0.002645 0.012983 -0.006423 -0.001506 32O 5s 0.000735 -0.001009 0.011880 0.012702 -0.006857 0.000321 32O 1pz 0.187465 -0.204235 0.017694 -0.003311 -0.008939 0.039967 32O 1px 0.068906 -0.075269 -0.030181 0.007117 -0.007565 0.012457 32O 1py -0.004305 0.004379 0.007545 -0.024299 0.011831 0.001879 32O 2pz 0.153700 -0.167045 0.015914 -0.003049 -0.007406 0.032514 32O 2px 0.056520 -0.061664 -0.028584 0.006539 -0.006615 0.010013 32O 2py -0.003554 0.003562 0.006489 -0.020180 0.009844 0.001567 32O 3pz 0.065765 -0.075909 0.006062 0.000555 -0.005555 0.021388 32O 3px 0.023715 -0.027727 -0.007190 -0.002038 -0.000857 0.007549 32O 3py -0.001016 0.001343 0.007504 -0.010077 0.004402 0.001075 32O 1dz2 0.002201 -0.002488 0.000129 0.000037 -0.000107 0.000606 32O 1dxz -0.002771 0.003121 -0.000069 -0.000103 0.000213 -0.000774 32O 1dyz 0.004272 -0.004648 0.000272 0.000011 -0.000126 0.000798 32O 1dx2y2 -0.001126 0.001276 0.000008 0.000233 -0.000035 -0.000350 32O 1dxy 0.001644 -0.001800 -0.000371 0.000050 -0.000072 0.000295 32O 2dz2 0.004676 -0.005413 0.000896 0.000781 -0.000566 0.001434 32O 2dxz -0.005666 0.006569 0.000361 0.000157 0.000305 -0.001938 32O 2dyz 0.010318 -0.011873 0.001146 0.000063 -0.000263 0.002935 32O 2dx2y2 -0.002314 0.002601 -0.000379 0.000805 -0.000137 -0.000806 32O 2dxy 0.003900 -0.004531 -0.002001 0.000196 -0.000193 0.001022 32O 1f0 0.000987 -0.001085 0.000278 -0.000020 -0.000081 0.000265 32O 1f+1 0.001035 -0.001184 -0.000126 -0.000006 -0.000060 0.000313 32O 1f-1 0.001047 -0.001139 0.000272 -0.000102 -0.000048 0.000262 32O 1f+2 0.000201 -0.000199 -0.000125 0.000002 -0.000005 -0.000011 32O 1f-2 -0.001640 0.001795 0.000013 -0.000020 0.000158 -0.000395 32O 1f+3 0.000149 -0.000165 -0.000009 0.000060 -0.000055 0.000050 32O 1f-3 0.000833 -0.000905 -0.000191 0.000076 -0.000124 0.000183 33O 1s 0.012327 -0.011586 -0.008175 -0.004920 0.014444 -0.011700 33O 2s 0.029452 -0.027719 -0.019370 -0.011676 0.034458 -0.027853 33O 3s -0.043356 0.041388 0.026473 0.016139 -0.050303 0.039794 33O 4s -0.070658 0.061877 0.051452 0.029501 -0.082085 0.068427 33O 5s -0.050619 0.068427 0.020008 0.029383 -0.062117 0.054392 33O 1pz 0.058692 -0.049833 -0.103193 -0.051680 0.135681 -0.101605 33O 1px -0.052418 0.045254 0.056910 0.027433 -0.078615 0.071142 33O 1py 0.016150 -0.018677 -0.040742 -0.007409 0.044600 -0.047418 33O 2pz 0.046336 -0.038668 -0.086512 -0.041929 0.110412 -0.082405 33O 2px -0.039181 0.032543 0.046191 0.020145 -0.061813 0.055148 33O 2py 0.013592 -0.015822 -0.034870 -0.006632 0.036886 -0.039628 33O 3pz 0.011002 -0.015044 -0.011715 -0.019515 0.044111 -0.035447 33O 3px -0.016479 0.009099 0.015560 0.005892 -0.029384 0.022120 33O 3py 0.000317 -0.008687 0.000077 -0.004679 0.012632 -0.017312 33O 1dz2 0.000233 -0.000380 -0.000666 -0.000451 0.001004 -0.001129 33O 1dxz -0.001677 0.001553 0.002685 0.001305 -0.003396 0.002656 33O 1dyz 0.000156 -0.000460 -0.000407 -0.000631 0.000770 -0.000935 33O 1dx2y2 0.000955 -0.000848 -0.001232 -0.000343 0.001295 -0.001266 33O 1dxy -0.000349 0.000417 0.000779 0.000228 -0.001025 0.000860 33O 2dz2 -0.000235 0.000679 -0.000183 0.000812 0.000282 0.000441 33O 2dxz -0.002831 0.002346 0.004557 0.001760 -0.006008 0.004576 33O 2dyz -0.000833 0.001718 0.000897 0.001456 -0.001367 0.002211 33O 2dx2y2 0.001747 -0.001934 -0.002448 -0.001098 0.003080 -0.002809 33O 2dxy -0.000338 0.000695 0.000890 0.000511 -0.001310 0.000941 33O 1f0 -0.000025 0.000004 -0.000071 -0.000100 0.000130 -0.000004 33O 1f+1 -0.000491 0.000420 0.000947 0.000436 -0.001279 0.000951 33O 1f-1 0.000318 -0.000325 -0.000388 -0.000176 0.000674 -0.000515 33O 1f+2 0.000366 -0.000233 -0.000490 -0.000217 0.000610 -0.000475 33O 1f-2 -0.000185 0.000231 0.000439 0.000152 -0.000519 0.000469 33O 1f+3 0.000141 -0.000083 -0.000043 -0.000052 0.000114 -0.000053 33O 1f-3 -0.000172 0.000148 0.000351 0.000142 -0.000467 0.000377 34O 1s -0.011903 -0.008816 0.008152 -0.005747 0.014932 0.010535 34O 2s -0.028434 -0.021095 0.019300 -0.013639 0.035603 0.025060 34O 3s 0.041817 0.031608 -0.026176 0.018915 -0.051774 -0.035614 34O 4s 0.068350 0.046531 -0.052046 0.034443 -0.085419 -0.062086 34O 5s 0.050067 0.051837 -0.020495 0.033007 -0.065311 -0.048635 34O 1pz -0.003689 0.001360 0.026209 -0.018436 0.035327 0.011430 34O 1px -0.070514 -0.046440 0.102506 -0.060829 0.144751 0.101183 34O 1py 0.026264 0.021968 -0.064415 0.025415 -0.080242 -0.064098 34O 2pz -0.003670 0.000551 0.022454 -0.015986 0.029530 0.009918 34O 2px -0.053720 -0.034380 0.084361 -0.047180 0.115526 0.080168 34O 2py 0.021696 0.018262 -0.054942 0.021629 -0.066318 -0.053743 34O 3pz 0.001965 -0.002442 -0.001311 -0.008868 0.009327 0.006081 34O 3px -0.017477 -0.012538 0.017780 -0.021470 0.050117 0.032612 34O 3py 0.001344 0.009878 -0.001351 0.011807 -0.023693 -0.021893 34O 1dz2 0.000946 0.000682 -0.001603 0.001142 -0.002220 -0.001411 34O 1dxz 0.000062 0.000054 0.000163 -0.000251 0.000438 0.000348 34O 1dyz -0.000109 0.000071 0.000215 0.000214 0.000159 -0.000253 34O 1dx2y2 -0.001536 -0.001013 0.002341 -0.001011 0.002859 0.002079 34O 1dxy 0.000660 0.000735 -0.001485 0.001028 -0.002186 -0.001810 34O 2dz2 0.001176 0.000345 -0.001983 0.000638 -0.002642 -0.001477 34O 2dxz 0.000615 0.000761 -0.000531 0.000855 -0.000739 -0.000868 34O 2dyz -0.000917 -0.001252 0.001365 -0.001701 0.002144 0.002171 34O 2dx2y2 -0.002637 -0.002341 0.004204 -0.002299 0.005785 0.004419 34O 2dxy 0.000275 -0.000043 -0.001276 -0.000212 -0.001818 -0.000436 34O 1f0 0.000117 0.000078 -0.000265 0.000169 -0.000471 -0.000256 34O 1f+1 0.000381 0.000255 -0.000564 0.000267 -0.000804 -0.000603 34O 1f-1 -0.000099 -0.000121 0.000231 -0.000093 0.000287 0.000234 34O 1f+2 0.000125 0.000101 0.000099 -0.000052 0.000025 -0.000015 34O 1f-2 0.000123 0.000096 -0.000134 0.000114 -0.000286 -0.000134 34O 1f+3 0.000222 0.000064 -0.000257 0.000167 -0.000320 -0.000174 34O 1f-3 -0.000479 -0.000356 0.000985 -0.000501 0.001370 0.000946 35O 1s 0.010723 -0.010959 0.008278 0.005130 -0.014599 0.011773 35O 2s 0.025668 -0.026243 0.019620 0.012183 -0.034838 0.028059 35O 3s -0.038345 0.039489 -0.026909 -0.017042 0.051071 -0.040634 35O 4s -0.060713 0.057364 -0.052320 -0.030760 0.082680 -0.067057 35O 5s -0.047380 0.069866 -0.012984 -0.019553 0.055539 -0.049314 35O 1pz 0.012995 -0.013504 0.057311 0.027305 -0.072019 0.049329 35O 1px 0.043807 -0.046382 0.086450 0.048560 -0.119691 0.093610 35O 1py 0.023578 -0.033131 0.069922 0.021645 -0.085288 0.080894 35O 2pz 0.010985 -0.012041 0.049099 0.023757 -0.059885 0.041658 35O 2px 0.032030 -0.033424 0.071741 0.038361 -0.096137 0.073907 35O 2py 0.017991 -0.026025 0.058656 0.017356 -0.069226 0.066105 35O 3pz 0.001389 -0.009951 -0.000298 0.010840 -0.021432 0.020028 35O 3px 0.012436 -0.011864 0.018659 0.020887 -0.047228 0.041344 35O 3py 0.005910 -0.013164 0.008322 0.012228 -0.030545 0.032229 35O 1dz2 -0.000756 0.000634 -0.001505 -0.000678 0.001845 -0.001115 35O 1dxz 0.000262 -0.000391 0.000990 0.000550 -0.001474 0.001284 35O 1dyz 0.000041 -0.000326 0.000340 0.000672 -0.000730 0.000775 35O 1dx2y2 0.000686 -0.000692 0.001354 0.000523 -0.001508 0.001259 35O 1dxy 0.000852 -0.001186 0.002077 0.000979 -0.002654 0.002419 35O 2dz2 -0.001475 0.002020 -0.003203 -0.001968 0.004368 -0.003919 35O 2dxz -0.000194 0.000130 0.001149 -0.000176 -0.001467 0.000733 35O 2dyz -0.000739 0.001888 -0.000772 -0.001456 0.001254 -0.002011 35O 2dx2y2 0.001674 -0.001871 0.003049 0.001658 -0.003928 0.003650 35O 2dxy 0.001222 -0.001306 0.003348 0.001016 -0.004235 0.003037 35O 1f0 -0.000122 0.000191 -0.000552 -0.000229 0.000728 -0.000564 35O 1f+1 -0.000123 0.000115 -0.000320 -0.000132 0.000414 -0.000386 35O 1f-1 0.000062 -0.000039 -0.000126 -0.000004 -0.000010 -0.000071 35O 1f+2 -0.000010 0.000004 0.000369 0.000180 -0.000428 0.000281 35O 1f-2 0.000261 -0.000332 0.000694 0.000304 -0.000990 0.000770 35O 1f+3 -0.000026 -0.000080 0.000184 -0.000002 -0.000228 0.000225 35O 1f-3 -0.000368 0.000399 -0.000883 -0.000441 0.001229 -0.000952 60 61 62 63 64 65 -0.46023 -0.45441 -0.45117 -0.45055 -0.44201 -0.44183 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000021 0.002030 0.000065 0.000029 0.000057 0.000030 0Cu 2s 0.000070 -0.006468 -0.000202 -0.000091 -0.000165 -0.000080 0Cu 3s -0.000159 0.015449 0.000509 0.000223 0.000459 0.000252 0Cu 4s -0.000168 0.015430 0.000486 0.000199 0.000283 0.000091 0Cu 5s -0.000015 -0.058561 -0.002346 -0.000307 -0.001571 -0.000218 0Cu 6s -0.000295 0.034565 -0.007302 -0.000061 -0.006362 -0.004623 0Cu 1pz -0.000031 -0.003286 0.000602 -0.003486 0.001145 -0.001508 0Cu 1px -0.000057 0.010102 -0.001109 -0.001120 0.000413 -0.000411 0Cu 1py -0.000121 0.002112 0.003313 0.000253 -0.001769 -0.001407 0Cu 2pz 0.000084 0.008956 -0.001613 0.009377 -0.003130 0.004055 0Cu 2px 0.000158 -0.027540 0.003027 0.003013 -0.001100 0.001111 0Cu 2py 0.000335 -0.005787 -0.008903 -0.000658 0.004773 0.003840 0Cu 3pz 0.000020 0.001299 -0.000529 0.002694 -0.000397 0.001151 0Cu 3px 0.000002 -0.003981 0.000468 0.000889 -0.000395 0.000269 0Cu 3py -0.000014 -0.000576 -0.002656 -0.000416 0.001206 0.000556 0Cu 1dz2 0.062630 0.008449 0.006792 -0.033129 -0.003274 0.007620 0Cu 1dxz 0.028771 0.010158 -0.011869 0.053456 0.008104 -0.010718 0Cu 1dyz -0.027605 0.001609 0.019764 0.014172 0.005210 -0.000192 0Cu 1dx2y2 0.044225 -0.015026 0.020343 0.021644 0.006012 -0.001913 0Cu 1dxy 0.007578 -0.005978 -0.064873 -0.003144 -0.011017 -0.008127 0Cu 2dz2 0.035860 0.005132 0.003950 -0.019254 -0.001932 0.004476 0Cu 2dxz 0.016426 0.006219 -0.006876 0.031046 0.004749 -0.006242 0Cu 2dyz -0.015695 0.000990 0.011473 0.008285 0.003048 -0.000090 0Cu 2dx2y2 0.025317 -0.009239 0.011838 0.012588 0.003548 -0.001079 0Cu 2dxy 0.004343 -0.003649 -0.037694 -0.001796 -0.006449 -0.004794 0Cu 3dz2 0.030267 0.002251 0.003434 -0.016399 -0.001542 0.003799 0Cu 3dxz 0.013979 0.002388 -0.005851 0.026554 0.004023 -0.005594 0Cu 3dyz -0.013201 0.000329 0.009843 0.006843 0.002778 -0.000294 0Cu 3dx2y2 0.021374 -0.003468 0.009961 0.010683 0.002897 -0.001191 0Cu 3dxy 0.003777 -0.001240 -0.032284 -0.001733 -0.005630 -0.003952 0Cu 4pz -0.000384 -0.014913 0.005580 -0.025351 0.003992 -0.010849 0Cu 4px 0.000048 0.046410 -0.006480 -0.008677 0.003006 -0.003174 0Cu 4py 0.000565 0.007989 0.024730 0.004126 -0.012267 -0.005899 0Cu 4dz2 -0.000227 0.000131 -0.000919 -0.006468 0.001243 -0.002897 0Cu 4dxz 0.000216 -0.001924 -0.002701 0.009992 0.001018 0.002413 0Cu 4dyz -0.002580 0.001157 0.002224 0.003220 0.002666 -0.006715 0Cu 4dx2y2 0.000892 0.002400 0.003359 0.004536 -0.004789 -0.001987 0Cu 4dxy 0.000638 -0.003436 -0.012592 -0.000346 0.000007 -0.002151 0Cu 1f0 0.000102 -0.000170 -0.000090 -0.000044 0.000412 -0.000178 0Cu 1f+1 -0.000100 0.000142 -0.000016 0.000141 0.000187 -0.000225 0Cu 1f-1 -0.000059 0.000026 -0.000171 0.000123 0.000212 0.000460 0Cu 1f+2 -0.000043 0.000224 0.000053 -0.000262 0.000284 -0.000122 0Cu 1f-2 0.000048 0.000096 -0.000142 -0.000086 0.000167 0.000146 0Cu 1f+3 0.000114 0.000250 0.000114 0.000146 0.000000 0.000151 0Cu 1f-3 0.000040 0.000170 -0.000112 -0.000003 -0.000170 -0.000182 1Cu 1s -0.000021 0.002029 -0.000083 -0.000002 -0.000056 -0.000030 1Cu 2s 0.000067 -0.006465 0.000257 0.000005 0.000164 0.000081 1Cu 3s -0.000154 0.015444 -0.000644 -0.000018 -0.000457 -0.000254 1Cu 4s -0.000159 0.015416 -0.000614 0.000006 -0.000284 -0.000094 1Cu 5s -0.000048 -0.058382 0.002765 -0.000501 0.001566 0.000203 1Cu 6s -0.000309 0.034607 0.007041 0.000595 0.006401 0.004498 1Cu 1pz 0.000019 0.003349 0.000644 -0.003444 0.001134 -0.001522 1Cu 1px 0.000054 -0.010097 -0.001005 -0.001276 0.000407 -0.000395 1Cu 1py 0.000118 -0.002092 0.003315 0.000202 -0.001775 -0.001404 1Cu 2pz -0.000053 -0.009125 -0.001730 0.009263 -0.003101 0.004093 1Cu 2px -0.000150 0.027527 0.002742 0.003438 -0.001081 0.001067 1Cu 2py -0.000326 0.005735 -0.008909 -0.000516 0.004790 0.003833 1Cu 3pz -0.000006 -0.001345 -0.000524 0.002670 -0.000398 0.001150 1Cu 3px 0.000003 0.003974 0.000435 0.000954 -0.000389 0.000258 1Cu 3py 0.000012 0.000564 -0.002656 -0.000405 0.001213 0.000550 1Cu 1dz2 0.062419 0.007755 -0.006955 0.033107 0.003314 -0.007767 1Cu 1dxz 0.028680 0.011052 0.011849 -0.053469 -0.008080 0.010741 1Cu 1dyz -0.028316 0.001342 -0.019814 -0.014012 -0.005326 0.000129 1Cu 1dx2y2 0.044088 -0.014863 -0.020179 -0.021961 -0.005916 0.001881 1Cu 1dxy 0.007313 -0.005640 0.064924 0.002932 0.011043 0.008058 1Cu 2dz2 0.035735 0.004725 -0.004047 0.019248 0.001956 -0.004558 1Cu 2dxz 0.016373 0.006739 0.006862 -0.031048 -0.004737 0.006253 1Cu 2dyz -0.016114 0.000831 -0.011502 -0.008193 -0.003112 0.000056 1Cu 2dx2y2 0.025235 -0.009143 -0.011739 -0.012778 -0.003494 0.001065 1Cu 2dxy 0.004187 -0.003453 0.037725 0.001671 0.006466 0.004753 1Cu 3dz2 0.030137 0.001901 -0.003495 0.016357 0.001546 -0.003886 1Cu 3dxz 0.013938 0.002839 0.005856 -0.026590 -0.004003 0.005622 1Cu 3dyz -0.013638 0.000164 -0.009885 -0.006764 -0.002866 0.000222 1Cu 3dx2y2 0.021304 -0.003400 -0.009919 -0.010785 -0.002850 0.001155 1Cu 3dxy 0.003615 -0.001092 0.032283 0.001665 0.005628 0.003906 1Cu 4pz 0.000257 0.015368 0.005661 -0.025038 0.003962 -0.010846 1Cu 4px -0.000086 -0.046326 -0.006041 -0.009389 0.002947 -0.003064 1Cu 4py -0.000554 -0.007880 0.024637 0.003922 -0.012317 -0.005885 1Cu 4dz2 -0.000108 -0.000004 0.000917 0.006457 -0.001152 0.002863 1Cu 4dxz 0.000097 -0.001795 0.002709 -0.010033 -0.001061 -0.002453 1Cu 4dyz -0.002293 0.001178 -0.002125 -0.003225 -0.002401 0.006694 1Cu 4dx2y2 0.000971 0.002527 -0.003275 -0.004430 0.004781 0.002016 1Cu 4dxy 0.000767 -0.003289 0.012701 0.000287 0.000106 0.002205 1Cu 1f0 -0.000103 0.000170 -0.000093 -0.000042 0.000415 -0.000172 1Cu 1f+1 0.000100 -0.000145 -0.000015 0.000139 0.000185 -0.000232 1Cu 1f-1 0.000059 -0.000027 -0.000166 0.000122 0.000214 0.000467 1Cu 1f+2 0.000041 -0.000220 0.000050 -0.000264 0.000288 -0.000115 1Cu 1f-2 -0.000048 -0.000097 -0.000146 -0.000086 0.000161 0.000130 1Cu 1f+3 -0.000113 -0.000251 0.000119 0.000143 -0.000000 0.000152 1Cu 1f-3 -0.000041 -0.000170 -0.000109 -0.000008 -0.000166 -0.000171 2C 1s 0.000522 0.007150 0.006019 -0.005972 -0.000727 0.004236 2C 2s 0.001140 0.015405 0.012960 -0.012847 -0.001588 0.009103 2C 3s -0.002234 -0.025234 -0.021268 0.020956 0.002615 -0.016241 2C 4s -0.000530 -0.030817 -0.026518 0.026562 0.004356 -0.009413 2C 5s -0.005998 -0.017093 -0.014512 0.015581 0.013235 -0.037680 2C 1pz -0.032736 0.077278 0.053483 -0.088299 0.057518 0.048385 2C 1px -0.023115 0.016611 0.004397 -0.026744 0.038769 0.004921 2C 1py 0.061808 0.043090 0.063356 -0.009603 -0.105815 0.054553 2C 2pz -0.026291 0.062445 0.042477 -0.070423 0.045995 0.041382 2C 2px -0.018607 0.013779 0.004115 -0.021599 0.030350 0.004707 2C 2py 0.050905 0.033775 0.048994 -0.006612 -0.082371 0.044645 2C 3pz -0.009972 0.020251 0.014763 -0.026998 0.023373 0.010664 2C 3px -0.006678 0.003110 -0.001711 -0.006661 0.014706 0.000166 2C 3py 0.015658 0.015911 0.024511 -0.006678 -0.033929 0.014627 2C 1dz2 -0.000370 0.003059 0.002543 -0.002877 0.000031 0.002384 2C 1dxz 0.001024 0.001188 0.001489 -0.000525 -0.002138 0.001428 2C 1dyz -0.000448 0.004502 0.003604 -0.004437 0.001313 0.003122 2C 1dx2y2 -0.002133 -0.001109 -0.001789 0.000061 0.003180 -0.001560 2C 1dxy -0.001501 0.000998 0.000238 -0.001652 0.002638 0.000196 2C 2dz2 -0.003056 0.002964 0.001275 -0.003801 0.003381 0.002624 2C 2dxz -0.000695 0.000908 0.000270 -0.000759 0.000487 0.001187 2C 2dyz 0.001775 0.005380 0.005046 -0.004554 -0.000948 0.005201 2C 2dx2y2 -0.003741 -0.000609 -0.001651 -0.001078 0.004175 -0.001908 2C 2dxy -0.001455 0.001688 0.000760 -0.002290 0.002232 0.000670 2C 1f0 -0.001046 0.000037 -0.000277 -0.000419 0.001186 -0.000063 2C 1f+1 -0.000680 0.000372 0.000073 -0.000596 0.000866 0.000244 2C 1f-1 0.000084 0.000449 0.000410 -0.000408 -0.000062 0.000630 2C 1f+2 -0.000766 -0.000358 -0.000559 0.000100 0.000748 -0.000594 2C 1f-2 -0.000121 -0.000291 -0.000266 0.000212 0.000124 -0.000098 2C 1f+3 0.000150 0.000592 0.000506 -0.000445 -0.000188 0.000431 2C 1f-3 0.000249 -0.000322 -0.000158 0.000324 -0.000181 -0.000070 3C 1s -0.000626 0.006958 -0.006366 -0.005694 -0.004203 -0.000443 3C 2s -0.001353 0.015011 -0.013722 -0.012266 -0.009041 -0.000958 3C 3s 0.002016 -0.025343 0.023208 0.020414 0.016380 0.000704 3C 4s 0.004239 -0.026325 0.024192 0.024144 0.008484 0.008241 3C 5s 0.004840 -0.010522 0.013857 0.011885 0.032173 0.006874 3C 1pz -0.061926 0.036442 -0.011332 -0.060054 -0.052753 -0.104282 3C 1px -0.012224 0.025422 -0.021414 -0.027708 -0.025446 -0.019753 3C 1py -0.036322 -0.075523 0.091353 0.045743 0.043978 -0.069701 3C 2pz -0.049896 0.029068 -0.008550 -0.046216 -0.042904 -0.079629 3C 2px -0.009264 0.020673 -0.017127 -0.021401 -0.021018 -0.013640 3C 2py -0.030907 -0.062557 0.074369 0.036967 0.038084 -0.058113 3C 3pz -0.015169 0.015238 -0.008496 -0.024238 -0.014936 -0.032923 3C 3px -0.003173 0.009400 -0.009566 -0.011692 -0.006584 -0.006112 3C 3py -0.011168 -0.022042 0.028867 0.012141 0.011620 -0.026719 3C 1dz2 -0.001567 -0.001082 0.001621 0.000236 0.000288 -0.002172 3C 1dxz -0.001861 0.001235 -0.000509 -0.001841 -0.001657 -0.002826 3C 1dyz -0.000971 -0.003891 0.004331 0.002672 0.002395 -0.002544 3C 1dx2y2 0.001011 -0.002615 0.002140 0.002701 0.002635 0.002064 3C 1dxy -0.000221 -0.002493 0.002587 0.001963 0.001858 -0.000550 3C 2dz2 -0.004413 -0.001422 0.002918 -0.000527 0.000088 -0.005214 3C 2dxz -0.002666 0.001316 -0.000351 -0.002047 -0.002234 -0.003016 3C 2dyz 0.000828 -0.005680 0.005439 0.004789 0.004840 -0.000683 3C 2dx2y2 -0.001730 -0.002958 0.003100 0.001402 0.002951 -0.002197 3C 2dxy -0.000553 -0.002768 0.002945 0.001976 0.002508 -0.001263 3C 1f0 -0.000024 -0.000436 0.000420 0.000338 0.000426 -0.000054 3C 1f+1 -0.000351 -0.000478 0.000533 0.000235 0.000181 -0.000356 3C 1f-1 0.001174 -0.000306 -0.000058 0.000636 0.000481 0.001273 3C 1f+2 0.000071 -0.000012 -0.000009 0.000049 0.000235 0.000058 3C 1f-2 0.000315 -0.000509 0.000438 0.000514 0.000608 0.000206 3C 1f+3 0.000325 0.000174 -0.000310 -0.000054 -0.000279 0.000435 3C 1f-3 -0.000687 -0.000511 0.000703 0.000141 0.000300 -0.000944 4C 1s 0.000155 -0.000377 -0.000032 -0.000317 -0.001026 -0.003722 4C 2s 0.000325 -0.000862 -0.000139 -0.000636 -0.002244 -0.008259 4C 3s 0.000182 0.001611 0.001777 0.000141 0.003496 0.015879 4C 4s -0.003879 -0.004946 -0.012757 0.013147 0.005755 0.006209 4C 5s 0.009052 -0.009051 0.005065 0.001236 -0.010692 0.037692 4C 1pz -0.055266 -0.101634 -0.108751 0.072119 0.072704 -0.080837 4C 1px -0.037338 -0.018291 -0.030420 0.001587 0.046983 -0.020894 4C 1py 0.094735 -0.071819 -0.026811 0.108139 -0.121926 -0.024855 4C 2pz -0.045752 -0.072616 -0.084046 0.050146 0.061451 -0.055536 4C 2px -0.030143 -0.012471 -0.022206 -0.001577 0.040366 -0.012605 4C 2py 0.079226 -0.051689 -0.015707 0.084896 -0.101416 -0.011783 4C 3pz -0.014313 -0.018057 -0.016366 0.010110 0.021460 -0.013216 4C 3px -0.007608 -0.004219 -0.000897 -0.000425 0.008018 0.000219 4C 3py 0.022109 -0.014551 -0.003000 0.018521 -0.014649 -0.002512 4C 1dz2 -0.001418 -0.001009 -0.001276 0.000256 0.001327 0.000199 4C 1dxz -0.000556 -0.000587 -0.000517 0.000142 0.000503 0.000604 4C 1dyz 0.000779 -0.001527 -0.000945 0.001683 -0.000511 0.000040 4C 1dx2y2 -0.001261 0.000786 -0.000055 -0.001073 0.001037 -0.001103 4C 1dxy -0.000214 -0.000117 -0.000277 0.000104 0.000254 -0.000450 4C 2dz2 -0.004841 -0.003762 -0.004032 0.002087 -0.000362 -0.002048 4C 2dxz -0.001748 -0.001355 -0.000882 0.000815 -0.000130 0.000700 4C 2dyz 0.002069 -0.004125 -0.002763 0.003954 0.000266 -0.003772 4C 2dx2y2 -0.003979 0.002063 0.000177 -0.002239 0.001053 -0.000554 4C 2dxy -0.000816 -0.000396 -0.000565 0.000248 0.000874 -0.001099 4C 1f0 -0.000995 0.000535 0.000030 -0.001083 0.001438 0.000226 4C 1f+1 0.000591 0.001265 0.001366 -0.001189 -0.000499 0.001203 4C 1f-1 -0.000154 -0.000868 -0.000860 0.000758 0.000156 -0.000619 4C 1f+2 -0.001685 -0.000685 -0.001345 -0.000022 0.002131 -0.001077 4C 1f-2 -0.001855 -0.000333 -0.000941 -0.000419 0.002248 -0.000606 4C 1f+3 0.002019 -0.000452 0.000281 0.001220 -0.002457 0.000077 4C 1f-3 -0.001346 0.001188 0.000723 -0.001721 0.001565 0.000732 5C 1s -0.000239 -0.000301 0.000395 -0.000640 0.003823 -0.000666 5C 2s -0.000527 -0.000699 0.000934 -0.001344 0.008473 -0.001486 5C 3s 0.001026 0.002103 -0.003646 0.000838 -0.016605 0.003045 5C 4s 0.000030 -0.009706 0.015801 0.016161 -0.004424 -0.000293 5C 5s -0.009463 -0.013011 0.002830 -0.001245 -0.032553 -0.007337 5C 1pz -0.093739 -0.063441 0.097852 0.014381 0.015687 -0.126085 5C 1px -0.016699 -0.040213 0.045373 0.026114 0.021188 -0.025570 5C 1py -0.064118 0.096999 -0.074529 -0.110012 -0.082557 -0.076895 5C 2pz -0.078009 -0.045651 0.076487 0.005965 0.005630 -0.103669 5C 2px -0.013042 -0.028934 0.034893 0.019425 0.014498 -0.019735 5C 2py -0.053815 0.068251 -0.050840 -0.084439 -0.056338 -0.068417 5C 3pz -0.020926 -0.009904 0.013968 0.002518 -0.000543 -0.014796 5C 3px -0.004519 -0.004982 0.008245 0.004852 0.002272 -0.003370 5C 3py -0.016263 0.012629 -0.005553 -0.015542 -0.010259 -0.021426 5C 1dz2 -0.001585 0.000059 0.000389 -0.000842 -0.000792 -0.001371 5C 1dxz -0.000806 -0.000636 0.000752 0.000075 -0.000797 -0.000732 5C 1dyz 0.000687 0.001247 -0.001465 -0.000763 -0.000165 0.000549 5C 1dx2y2 -0.000935 0.001082 -0.000448 -0.001144 0.000790 -0.000805 5C 1dxy -0.000159 0.000892 -0.000687 -0.000727 0.000282 -0.000155 5C 2dz2 -0.004982 0.000683 0.000073 -0.001764 -0.001919 -0.000621 5C 2dxz -0.002651 -0.002624 0.002538 0.001009 0.000535 -0.001524 5C 2dyz 0.002879 0.004129 -0.004324 -0.002575 -0.003836 0.000880 5C 2dx2y2 -0.002369 0.003928 -0.002479 -0.003024 -0.000046 0.002259 5C 2dxy -0.000460 0.003635 -0.003011 -0.002799 -0.002068 0.000895 5C 1f0 0.000790 0.001150 -0.001522 -0.000786 -0.000738 0.000988 5C 1f+1 0.001317 0.001061 -0.001537 -0.000528 -0.000614 0.001643 5C 1f-1 0.002449 0.000166 -0.001106 0.000959 0.000599 0.003208 5C 1f+2 -0.001881 0.000537 0.000058 -0.001189 -0.000799 -0.002179 5C 1f-2 0.000734 -0.000444 0.000225 0.000786 0.000678 0.000931 5C 1f+3 0.000106 0.000761 -0.000882 -0.000608 -0.000669 0.000291 5C 1f-3 0.000842 -0.001069 0.001020 0.001254 0.001140 0.000778 6C 1s -0.000229 -0.000310 -0.000395 0.000638 -0.003825 0.000668 6C 2s -0.000506 -0.000717 -0.000932 0.001340 -0.008476 0.001489 6C 3s 0.001013 0.002099 0.003636 -0.000820 0.016618 -0.002949 6C 4s -0.000166 -0.009436 -0.015664 -0.016302 0.004491 -0.000066 6C 5s -0.009508 -0.013072 -0.002781 0.001020 0.032384 0.006746 6C 1pz 0.093491 0.063723 0.096934 0.015216 0.015470 -0.128105 6C 1px 0.016877 0.040367 0.045109 0.026950 0.020843 -0.026331 6C 1py 0.063821 -0.095919 -0.073256 -0.111893 -0.081169 -0.073593 6C 2pz 0.077906 0.045918 0.075857 0.006525 0.005590 -0.104933 6C 2px 0.012934 0.029125 0.034723 0.020043 0.014356 -0.020202 6C 2py 0.053478 -0.067386 -0.050016 -0.085772 -0.055414 -0.066352 6C 3pz 0.021042 0.009942 0.013667 0.002698 -0.001113 -0.015992 6C 3px 0.004330 0.004944 0.007967 0.004983 0.001889 -0.003895 6C 3py 0.016080 -0.012444 -0.005041 -0.015905 -0.009256 -0.019651 6C 1dz2 -0.001582 0.000047 -0.000387 0.000850 0.000787 0.001369 6C 1dxz -0.000800 -0.000644 -0.000749 -0.000084 0.000792 0.000724 6C 1dyz 0.000687 0.001241 0.001447 0.000779 0.000160 -0.000570 6C 1dx2y2 -0.000928 0.001064 0.000433 0.001157 -0.000795 0.000793 6C 1dxy -0.000155 0.000893 0.000680 0.000744 -0.000286 0.000149 6C 2dz2 -0.005010 0.000666 -0.000076 0.001803 0.001906 0.000601 6C 2dxz -0.002589 -0.002636 -0.002519 -0.001037 -0.000552 0.001581 6C 2dyz 0.002922 0.004095 0.004255 0.002643 0.003764 -0.000965 6C 2dx2y2 -0.002328 0.003878 0.002420 0.003087 0.000010 -0.002288 6C 2dxy -0.000519 0.003619 0.002963 0.002851 0.002034 -0.001047 6C 1f0 -0.000797 -0.001150 -0.001511 -0.000804 -0.000730 0.001038 6C 1f+1 -0.001307 -0.001060 -0.001518 -0.000545 -0.000606 0.001660 6C 1f-1 -0.002448 -0.000182 -0.001101 0.000965 0.000591 0.003214 6C 1f+2 0.001874 -0.000524 0.000060 -0.001206 -0.000786 -0.002165 6C 1f-2 -0.000714 0.000426 0.000215 0.000789 0.000661 0.000901 6C 1f+3 -0.000105 -0.000767 -0.000885 -0.000631 -0.000666 0.000307 6C 1f-3 -0.000841 0.001051 0.000999 0.001273 0.001120 0.000744 7C 1s 0.000156 -0.000362 0.000026 0.000320 0.001015 0.003727 7C 2s 0.000325 -0.000829 0.000128 0.000642 0.002219 0.008272 7C 3s 0.000214 0.001472 -0.001729 -0.000183 -0.003448 -0.015987 7C 4s -0.004043 -0.004422 0.012632 -0.013070 -0.005755 -0.005944 7C 5s 0.008564 -0.009078 -0.004808 -0.001181 0.010030 -0.036755 7C 1pz 0.055267 0.099620 -0.109040 0.073251 0.073499 -0.078045 7C 1px 0.037069 0.017911 -0.030394 0.001644 0.047497 -0.020780 7C 1py -0.094367 0.069916 -0.027010 0.109249 -0.120899 -0.022612 7C 2pz 0.045634 0.071233 -0.084361 0.051100 0.061826 -0.053942 7C 2px 0.030189 0.012222 -0.022197 -0.001577 0.040635 -0.012646 7C 2py -0.078842 0.050322 -0.015959 0.085804 -0.100704 -0.010414 7C 3pz 0.014057 0.017877 -0.016122 0.010296 0.022069 -0.011426 7C 3px 0.007714 0.004111 -0.000871 -0.000486 0.008233 0.000435 7C 3py -0.022221 0.014279 -0.002822 0.018770 -0.014256 -0.001257 7C 1dz2 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-0.002215 0.000266 33O 2dyz -0.003007 0.002315 -0.001129 0.004181 -0.003758 0.000346 33O 2dx2y2 -0.002344 -0.004859 0.004737 -0.003641 -0.002806 0.002933 33O 2dxy 0.004919 -0.004335 0.001534 -0.006133 0.006106 0.001199 33O 1f0 0.000675 0.000736 -0.000865 0.000472 0.000881 -0.000567 33O 1f+1 -0.000866 -0.000558 0.000784 -0.000161 -0.001120 0.000544 33O 1f-1 -0.000225 0.000318 -0.000206 0.000384 -0.000336 -0.000226 33O 1f+2 0.000198 -0.000808 0.000632 -0.000890 0.000182 0.000436 33O 1f-2 0.001049 -0.000597 0.000149 -0.001020 0.001328 0.000048 33O 1f+3 -0.000093 -0.000783 0.000767 -0.000692 -0.000126 0.000437 33O 1f-3 0.000827 -0.000339 -0.000020 -0.000668 0.001067 0.000024 34O 1s 0.000154 -0.008616 -0.008076 -0.007863 -0.000414 0.000066 34O 2s 0.000356 -0.020662 -0.019364 -0.018845 -0.000945 0.000172 34O 3s -0.000309 0.031194 0.029060 0.028229 0.000342 -0.000438 34O 4s -0.002351 0.047676 0.044921 0.044280 0.007130 0.000754 34O 5s 0.001556 0.054317 0.058522 0.053870 -0.000569 0.001858 34O 1pz 0.081750 0.052593 0.077884 0.012526 0.003451 -0.098481 34O 1px 0.016129 -0.073913 -0.067436 -0.072676 -0.038413 -0.012814 34O 1py 0.054575 -0.050940 -0.031621 -0.065474 -0.034999 -0.058975 34O 2pz 0.067934 0.043546 0.064359 0.009808 0.003050 -0.082053 34O 2px 0.012682 -0.056884 -0.051155 -0.055713 -0.028739 -0.010091 34O 2py 0.046004 -0.043489 -0.026780 -0.055552 -0.030376 -0.049921 34O 3pz 0.037698 0.021079 0.030692 0.003129 0.001663 -0.049399 34O 3px 0.008714 -0.028724 -0.023293 -0.027326 -0.014847 -0.008878 34O 3py 0.023542 -0.020898 -0.013574 -0.024549 -0.018630 -0.025394 34O 1dz2 -0.000543 0.000655 0.000453 0.000831 0.000372 0.000224 34O 1dxz 0.001887 0.001475 0.002161 0.000427 0.000336 -0.002617 34O 1dyz -0.000274 0.000101 -0.000015 0.000231 -0.000001 0.000549 34O 1dx2y2 0.000475 -0.001695 -0.001496 -0.001728 -0.001164 -0.000658 34O 1dxy 0.001309 -0.001228 -0.000734 -0.001633 -0.001111 -0.001499 34O 2dz2 -0.001889 0.000534 -0.000244 0.000912 0.000981 0.001693 34O 2dxz 0.005431 0.005265 0.007146 0.001856 0.000945 -0.007418 34O 2dyz -0.000768 0.000680 -0.000171 0.000530 0.001350 0.001091 34O 2dx2y2 0.000928 -0.002830 -0.002107 -0.003130 -0.001821 -0.001291 34O 2dxy 0.003998 -0.005724 -0.004113 -0.006881 -0.003585 -0.004697 34O 1f0 -0.000859 -0.000649 -0.000921 -0.000201 -0.000203 0.001196 34O 1f+1 -0.000109 0.000376 0.000307 0.000436 0.000218 0.000102 34O 1f-1 -0.000368 0.000241 0.000101 0.000378 0.000211 0.000406 34O 1f+2 0.000978 0.000785 0.001117 0.000278 0.000087 -0.001311 34O 1f-2 -0.000594 -0.000242 -0.000442 0.000023 -0.000005 0.000791 34O 1f+3 -0.000584 0.001025 0.000849 0.001126 0.000775 0.000679 34O 1f-3 -0.000714 0.000662 0.000396 0.000869 0.000606 0.000869 35O 1s 0.000023 -0.008521 0.007564 -0.008580 -0.000941 0.000515 35O 2s 0.000065 -0.020464 0.018150 -0.020602 -0.002250 0.001208 35O 3s -0.000299 0.031253 -0.027420 0.031355 0.003281 -0.001062 35O 4s 0.000922 0.045921 -0.041819 0.046354 0.005892 -0.006371 35O 5s -0.001942 0.054113 -0.049315 0.059436 0.008070 0.003228 35O 1pz 0.047188 0.064191 -0.071059 0.042004 0.056341 -0.036928 35O 1px 0.032175 -0.082275 0.063000 -0.095018 0.032876 0.031919 35O 1py -0.082109 0.007905 0.022766 0.038716 -0.094066 0.014935 35O 2pz 0.039578 0.054090 -0.059645 0.035026 0.047587 -0.031619 35O 2px 0.027175 -0.064662 0.048249 -0.074768 0.028420 0.024215 35O 2py -0.068293 0.008400 0.017289 0.034250 -0.078368 0.011161 35O 3pz 0.020330 0.027043 -0.027020 0.016344 0.022713 -0.018312 35O 3px 0.013566 -0.031435 0.025620 -0.036525 0.015639 0.016716 35O 3py -0.038132 0.004335 0.010692 0.016408 -0.047073 0.007019 35O 1dz2 -0.000169 0.000854 -0.000718 0.000915 0.000180 -0.000585 35O 1dxz 0.001058 0.001577 -0.001784 0.001020 0.001480 -0.001147 35O 1dyz 0.000439 0.000601 -0.000682 0.000378 0.000327 -0.000555 35O 1dx2y2 0.001431 -0.001816 0.001064 -0.002447 0.001922 0.000642 35O 1dxy -0.001658 -0.000277 0.000923 0.000408 -0.001991 0.000472 35O 2dz2 -0.000727 0.001233 -0.001189 0.001543 -0.000257 -0.000602 35O 2dxz 0.002925 0.006545 -0.006818 0.004688 0.004126 -0.003884 35O 2dyz 0.001721 0.001975 -0.002736 0.001730 0.002084 -0.000578 35O 2dx2y2 0.003865 -0.004685 0.002254 -0.006367 0.005040 0.001716 35O 2dxy -0.004813 0.001095 0.000866 0.003306 -0.005769 0.001191 35O 1f0 -0.000353 -0.000666 0.000686 -0.000492 -0.000515 0.000466 35O 1f+1 0.000127 0.000784 -0.000723 0.000761 0.000200 -0.000459 35O 1f-1 0.000473 0.000156 -0.000283 -0.000044 0.000586 -0.000305 35O 1f+2 0.000687 0.000519 -0.000685 0.000211 0.000887 -0.000416 35O 1f-2 0.000333 0.000708 -0.000751 0.000510 0.000409 -0.000500 35O 1f+3 -0.001327 0.000887 -0.000310 0.001418 -0.001688 -0.000208 35O 1f-3 0.000381 0.000467 -0.000607 0.000305 0.000509 -0.000340 66 67 68 69 70 71 -0.44081 -0.43295 -0.41433 -0.41197 -0.38810 -0.38680 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000001 -0.000341 0.004010 -0.002075 -0.001489 -0.000852 0Cu 2s -0.000005 0.001031 -0.012338 0.006499 0.004676 0.002657 0Cu 3s -0.000017 -0.002689 0.031372 -0.016049 -0.011447 -0.006606 0Cu 4s 0.000065 -0.002064 0.027354 -0.015444 -0.010974 -0.006256 0Cu 5s -0.000763 0.006258 -0.093493 0.061717 0.045424 0.028175 0Cu 6s 0.000933 -0.000718 -0.035047 0.059567 0.024119 -0.004002 0Cu 1pz -0.000084 -0.000088 0.001990 -0.003249 -0.000242 -0.001074 0Cu 1px 0.000099 0.000206 -0.005988 0.009833 0.000687 0.001689 0Cu 1py 0.000025 0.000007 -0.000427 0.002640 0.000064 -0.005218 0Cu 2pz 0.000250 0.000243 -0.005453 0.008968 0.000653 0.002963 0Cu 2px -0.000265 -0.000575 0.016424 -0.027156 -0.001857 -0.004672 0Cu 2py -0.000063 -0.000026 0.001213 -0.007333 -0.000183 0.014472 0Cu 3pz -0.000149 0.000006 -0.000775 0.000594 0.000226 0.000231 0Cu 3px -0.000084 0.000019 0.002210 -0.001606 -0.000657 -0.000277 0Cu 3py -0.000061 0.000048 -0.000121 -0.000139 0.000034 0.000435 0Cu 1dz2 0.001541 -0.000028 0.039401 -0.032571 0.013749 -0.007542 0Cu 1dxz -0.001838 0.000350 0.052172 -0.045621 0.018217 -0.021505 0Cu 1dyz 0.005184 0.000148 0.017065 -0.012864 0.005339 0.009415 0Cu 1dx2y2 -0.000337 -0.001077 -0.073113 0.066340 -0.027348 0.031419 0Cu 1dxy 0.001452 -0.000221 -0.051332 0.037616 -0.015952 -0.026906 0Cu 2dz2 0.000889 -0.000007 0.023120 -0.018773 0.007833 -0.004405 0Cu 2dxz -0.001075 0.000226 0.030648 -0.026250 0.010398 -0.012531 0Cu 2dyz 0.002906 0.000089 0.010001 -0.007480 0.003051 0.005471 0Cu 2dx2y2 -0.000233 -0.000663 -0.043021 0.038110 -0.015599 0.018343 0Cu 2dxy 0.000842 -0.000150 -0.030168 0.021804 -0.009145 -0.015658 0Cu 3dz2 0.001277 -0.000108 0.016892 -0.015821 0.007005 -0.002672 0Cu 3dxz -0.000943 -0.000019 0.021866 -0.022028 0.009228 -0.008521 0Cu 3dyz 0.003903 0.000033 0.007422 -0.005804 0.002550 0.004111 0Cu 3dx2y2 0.000156 -0.000214 -0.030126 0.031955 -0.013748 0.012474 0Cu 3dxy 0.001147 0.000029 -0.021490 0.017647 -0.007451 -0.011089 0Cu 4pz 0.000757 0.000085 0.011280 -0.012930 -0.002027 -0.004464 0Cu 4px 0.000961 0.000412 -0.033142 0.037566 0.005436 0.004852 0Cu 4py 0.000476 -0.000348 -0.001845 0.008856 -0.001127 -0.020125 0Cu 4dz2 -0.000335 -0.000531 -0.003015 0.005205 0.000758 -0.000363 0Cu 4dxz -0.000600 -0.000401 0.008305 -0.007050 0.002893 -0.000580 0Cu 4dyz 0.001504 -0.000955 -0.006278 0.007243 -0.000605 0.001400 0Cu 4dx2y2 -0.000189 0.000472 -0.020571 0.020669 -0.006133 0.000536 0Cu 4dxy -0.000170 -0.000466 -0.000287 0.000261 -0.005478 -0.012305 0Cu 1f0 0.000200 0.000003 -0.000139 0.000230 -0.000098 -0.000087 0Cu 1f+1 -0.000272 0.000003 0.000180 -0.000209 0.000097 -0.000048 0Cu 1f-1 0.000316 -0.000007 0.000155 -0.000095 0.000037 -0.000220 0Cu 1f+2 0.000210 0.000006 0.000267 -0.000299 0.000143 -0.000046 0Cu 1f-2 -0.000610 -0.000002 0.000287 -0.000256 0.000097 -0.000202 0Cu 1f+3 0.000049 -0.000001 0.000189 -0.000281 0.000137 0.000053 0Cu 1f-3 0.000364 -0.000003 0.000388 -0.000422 0.000157 -0.000131 1Cu 1s -0.000004 -0.000342 0.004016 0.002047 0.001478 -0.000841 1Cu 2s 0.000007 0.001035 -0.012358 -0.006414 -0.004645 0.002623 1Cu 3s -0.000039 -0.002700 0.031425 0.015830 0.011367 -0.006520 1Cu 4s 0.000027 -0.002071 0.027393 0.015256 0.010913 -0.006177 1Cu 5s -0.000617 0.006373 -0.093621 -0.060960 -0.045180 0.027872 1Cu 6s 0.001238 -0.000784 -0.035481 -0.059405 -0.024210 -0.004171 1Cu 1pz 0.000056 0.000084 -0.002031 -0.003239 -0.000148 0.001048 1Cu 1px -0.000083 -0.000205 0.006023 0.009786 0.000749 -0.001678 1Cu 1py -0.000066 -0.000018 0.000450 0.002634 0.000006 0.005182 1Cu 2pz -0.000176 -0.000232 0.005567 0.008938 0.000394 -0.002892 1Cu 2px 0.000222 0.000572 -0.016522 -0.027028 -0.002028 0.004642 1Cu 2py 0.000175 0.000054 -0.001275 -0.007317 -0.000020 -0.014373 1Cu 3pz 0.000169 -0.000002 0.000785 0.000595 0.000224 -0.000219 1Cu 3px 0.000080 -0.000024 -0.002214 -0.001589 -0.000672 0.000274 1Cu 3py 0.000079 -0.000038 0.000106 -0.000147 0.000039 -0.000427 1Cu 1dz2 0.001063 0.000106 0.039368 0.032058 -0.013297 -0.007687 1Cu 1dxz -0.001415 0.000388 0.052717 0.045703 -0.018693 -0.021690 1Cu 1dyz 0.005160 0.000055 0.017229 0.012937 -0.005245 0.008000 1Cu 1dx2y2 -0.000627 -0.001020 -0.073271 -0.065630 0.026372 0.031478 1Cu 1dxy 0.002008 -0.000177 -0.051642 -0.037451 0.016139 -0.027175 1Cu 2dz2 0.000609 0.000070 0.023104 0.018476 -0.007563 -0.004496 1Cu 2dxz -0.000833 0.000249 0.030964 0.026297 -0.010674 -0.012636 1Cu 2dyz 0.002892 0.000035 0.010108 0.007525 -0.002992 0.004635 1Cu 2dx2y2 -0.000403 -0.000632 -0.043110 -0.037696 0.015032 0.018374 1Cu 2dxy 0.001164 -0.000123 -0.030342 -0.021703 0.009256 -0.015818 1Cu 3dz2 0.001063 -0.000053 0.016880 0.015607 -0.006836 -0.002808 1Cu 3dxz -0.000704 -0.000006 0.022112 0.022049 -0.009430 -0.008612 1Cu 3dyz 0.003871 -0.000020 0.007483 0.005875 -0.002536 0.003370 1Cu 3dx2y2 0.000022 -0.000180 -0.030212 -0.031636 0.013363 0.012478 1Cu 3dxy 0.001426 0.000044 -0.021641 -0.017564 0.007533 -0.011273 1Cu 4pz -0.000959 -0.000135 -0.011466 -0.012957 -0.001747 0.004307 1Cu 4px -0.000924 -0.000361 0.033249 0.037340 0.005733 -0.004843 1Cu 4py -0.000676 0.000263 0.002022 0.008890 -0.001349 0.020001 1Cu 4dz2 -0.000269 -0.000573 -0.003428 -0.005509 -0.000690 -0.000509 1Cu 4dxz -0.000605 -0.000504 0.008381 0.007080 -0.003030 -0.000498 1Cu 4dyz 0.001729 -0.000970 -0.007414 -0.008159 0.000660 0.001008 1Cu 4dx2y2 -0.000125 0.000633 -0.020830 -0.020728 0.006057 0.000560 1Cu 4dxy -0.000072 -0.000415 -0.000780 -0.000752 0.005619 -0.012429 1Cu 1f0 -0.000203 -0.000002 0.000141 0.000229 -0.000101 0.000085 1Cu 1f+1 0.000268 -0.000004 -0.000178 -0.000205 0.000098 0.000051 1Cu 1f-1 -0.000303 0.000008 -0.000155 -0.000092 0.000037 0.000215 1Cu 1f+2 -0.000209 -0.000005 -0.000270 -0.000301 0.000137 0.000047 1Cu 1f-2 0.000615 0.000003 -0.000291 -0.000259 0.000095 0.000209 1Cu 1f+3 -0.000044 0.000002 -0.000187 -0.000276 0.000140 -0.000053 1Cu 1f-3 -0.000371 0.000002 -0.000391 -0.000421 0.000155 0.000128 2C 1s -0.005886 0.000932 -0.000063 0.000174 -0.000097 -0.000104 2C 2s -0.012622 0.002021 -0.000122 0.000361 -0.000205 -0.000229 2C 3s 0.021103 -0.003432 -0.000067 -0.000593 0.000484 0.000605 2C 4s 0.022864 -0.004295 0.001715 -0.000229 0.000360 -0.000131 2C 5s 0.090160 -0.016205 0.014668 0.016680 0.000125 -0.001637 2C 1pz -0.082466 -0.044824 -0.014576 -0.001250 -0.048426 -0.041185 2C 1px -0.017377 -0.034071 0.012452 0.026434 0.144060 0.131703 2C 1py -0.049310 0.098995 0.000527 0.003989 0.028984 0.028213 2C 2pz -0.067069 -0.035781 -0.010527 0.001281 -0.038102 -0.032900 2C 2px -0.014710 -0.026431 0.009976 0.019700 0.111749 0.102177 2C 2py -0.038215 0.076710 0.000992 0.003888 0.022668 0.021864 2C 3pz -0.007178 -0.020876 0.001982 0.002092 -0.015822 -0.012317 2C 3px 0.000182 -0.013110 0.002989 0.012008 0.051553 0.044072 2C 3py -0.009554 0.032186 0.006189 0.005112 0.009428 0.007994 2C 1dz2 -0.003228 0.000580 -0.000430 0.000067 0.000361 0.000494 2C 1dxz -0.001343 0.002233 -0.000093 -0.000065 -0.001610 -0.001523 2C 1dyz -0.004701 -0.001055 -0.000292 0.000728 0.002353 0.002312 2C 1dx2y2 0.001293 -0.002815 0.000408 0.000532 0.003180 0.002882 2C 1dxy -0.000959 -0.002324 -0.000662 -0.000673 -0.006399 -0.005965 2C 2dz2 -0.003485 -0.002290 -0.000021 0.000734 0.001328 0.001586 2C 2dxz -0.000830 -0.000072 -0.000320 0.000208 -0.002568 -0.002889 2C 2dyz -0.006898 0.000892 0.000483 0.000691 0.001025 0.001005 2C 2dx2y2 0.000817 -0.003312 0.000226 -0.000136 0.001675 0.001571 2C 2dxy -0.002015 -0.001780 -0.000383 0.000265 -0.004778 -0.004942 2C 1f0 -0.000100 -0.000850 -0.000048 -0.000006 0.000665 0.000715 2C 1f+1 -0.000486 -0.000627 -0.000018 0.000155 -0.000551 -0.000580 2C 1f-1 -0.000760 0.000119 -0.000086 0.000001 -0.000201 -0.000154 2C 1f+2 0.000591 -0.000584 -0.000027 0.000007 -0.000289 -0.000328 2C 1f-2 0.000190 -0.000087 0.000121 0.000101 -0.000223 -0.000306 2C 1f+3 -0.000599 0.000179 -0.000009 0.000108 0.000214 0.000167 2C 1f-3 0.000214 0.000110 0.000071 -0.000035 0.000144 0.000140 3C 1s 0.006011 0.000929 -0.000072 -0.000287 0.000153 -0.000166 3C 2s 0.012908 0.001993 -0.000158 -0.000601 0.000318 -0.000355 3C 3s -0.022282 -0.002693 -0.000048 0.001428 -0.000250 0.000329 3C 4s -0.019971 -0.008451 0.002283 -0.001515 -0.002059 0.002062 3C 5s -0.088471 -0.009414 0.007619 -0.015369 -0.006950 -0.002453 3C 1pz 0.043193 0.099235 0.003483 -0.013914 -0.045312 0.046525 3C 1px 0.029699 0.021158 -0.023799 0.022444 0.145811 -0.147729 3C 1py -0.085079 0.052981 0.004531 0.009734 0.026343 -0.030649 3C 2pz 0.033829 0.075778 0.003087 -0.012401 -0.036315 0.037011 3C 2px 0.023823 0.015090 -0.017983 0.015210 0.113426 -0.114653 3C 2py -0.070652 0.043768 0.001756 0.009939 0.020463 -0.023692 3C 3pz 0.009524 0.032034 0.006580 -0.007221 -0.016591 0.015952 3C 3px 0.005561 0.006743 -0.002392 0.006801 0.052677 -0.053562 3C 3py -0.009045 0.022190 -0.000487 0.007141 0.011800 -0.011291 3C 1dz2 -0.001115 0.001556 -0.000446 0.000704 0.004526 -0.004693 3C 1dxz 0.001441 0.002625 0.000457 -0.000918 -0.005268 0.005450 3C 1dyz -0.004242 0.002051 0.000379 0.000281 -0.000676 0.000562 3C 1dx2y2 -0.002977 -0.002505 0.000599 -0.000065 -0.003266 0.003358 3C 1dxy -0.002774 0.000167 0.000544 -0.000050 -0.000070 -0.000146 3C 2dz2 -0.001752 0.003862 -0.000478 0.000248 0.003629 -0.004147 3C 2dxz 0.001718 0.002593 0.000463 -0.000555 -0.004208 0.004867 3C 2dyz -0.007343 0.000072 -0.000352 0.001057 -0.001442 0.001472 3C 2dx2y2 -0.003408 0.001206 0.000194 0.000737 -0.002438 0.002875 3C 2dxy -0.003599 0.000631 -0.000450 0.000939 0.002028 -0.002651 3C 1f0 -0.000599 -0.000033 0.000093 0.000025 -0.000369 0.000369 3C 1f+1 -0.000433 0.000221 0.000048 0.000025 0.000321 -0.000353 3C 1f-1 -0.000364 -0.000976 -0.000028 0.000136 0.000045 -0.000027 3C 1f+2 -0.000221 -0.000092 -0.000153 0.000189 -0.000184 0.000264 3C 1f-2 -0.000760 -0.000211 0.000138 0.000001 -0.000018 -0.000062 3C 1f+3 0.000414 -0.000274 0.000058 -0.000047 -0.000836 0.001007 3C 1f-3 -0.000655 0.000666 -0.000086 0.000169 -0.000363 0.000446 4C 1s -0.000188 -0.000307 0.003210 0.001242 -0.000344 -0.000581 4C 2s -0.000458 -0.000693 0.007111 0.002713 -0.000745 -0.001270 4C 3s 0.005051 0.001781 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0.003119 9C 1dxy -0.001001 -0.002598 -0.000638 0.000620 0.005963 -0.005415 9C 2dz2 -0.003536 -0.002422 0.000010 -0.000762 -0.001416 0.001632 9C 2dxz -0.000830 -0.000066 -0.000343 -0.000250 0.002565 -0.002820 9C 2dyz -0.006995 0.001062 0.000515 -0.000691 -0.001153 0.001088 9C 2dx2y2 0.000887 -0.003147 0.000242 0.000186 -0.001715 0.001582 9C 2dxy -0.002071 -0.002031 -0.000390 -0.000270 0.004475 -0.004538 9C 1f0 0.000089 0.000830 0.000044 -0.000009 0.000662 -0.000693 9C 1f+1 0.000500 0.000647 0.000014 0.000160 -0.000484 0.000502 9C 1f-1 0.000789 -0.000109 0.000085 0.000007 -0.000202 0.000151 9C 1f+2 -0.000550 0.000609 0.000038 0.000011 -0.000305 0.000333 9C 1f-2 -0.000210 0.000064 -0.000122 0.000108 -0.000232 0.000308 9C 1f+3 0.000645 -0.000188 0.000014 0.000109 0.000205 -0.000157 9C 1f-3 -0.000163 -0.000133 -0.000069 -0.000028 0.000172 -0.000162 10H 1s 0.022977 -0.026710 0.008614 0.011366 0.072211 0.065439 10H 2s 0.030021 -0.036864 0.010796 0.017581 0.102648 0.092408 10H 3s -0.001463 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-0.000041 30O 1f+2 0.001118 0.000410 0.000082 -0.000247 -0.000151 0.000185 30O 1f-2 0.000286 0.000178 0.000008 -0.000027 -0.000351 0.000505 30O 1f+3 0.000761 0.000605 0.000118 -0.000107 0.000150 -0.000201 30O 1f-3 0.001123 -0.000249 0.000044 -0.000185 -0.000319 0.000435 31O 1s -0.007595 0.000033 -0.001486 -0.000611 0.000775 -0.000653 31O 2s -0.018232 0.000091 -0.003626 -0.001454 0.001963 -0.001439 31O 3s 0.027722 -0.000384 0.006669 0.001885 -0.004263 0.000550 31O 4s 0.041078 0.001175 0.004220 0.003936 -0.001730 0.006899 31O 5s 0.054583 0.001817 -0.003993 0.018725 -0.001793 0.010480 31O 1pz -0.013982 -0.067820 0.003888 0.002350 -0.019924 -0.032225 31O 1px 0.105104 -0.009605 0.013870 0.022328 0.036781 0.052186 31O 1py -0.012013 -0.043055 -0.011539 -0.009728 0.021910 0.024978 31O 2pz -0.009859 -0.056395 0.002761 0.001971 -0.016798 -0.026385 31O 2px 0.084680 -0.008357 0.012535 0.017033 0.030081 0.041737 31O 2py -0.012123 -0.036934 -0.009703 -0.007876 0.017723 0.019634 31O 3pz -0.008080 -0.032019 -0.005905 0.004722 -0.001023 -0.009739 31O 3px 0.045246 -0.006158 0.015309 0.002927 0.016479 0.021575 31O 3py -0.002151 -0.019417 0.004873 -0.010628 0.001279 0.006364 31O 1dz2 0.000932 -0.001599 0.000090 0.000154 0.000238 0.000346 31O 1dxz 0.001280 0.001183 0.000067 0.000139 0.000697 0.000906 31O 1dyz -0.000290 0.000378 -0.000105 -0.000117 0.000222 0.000476 31O 1dx2y2 -0.002223 -0.000518 -0.000249 -0.000445 -0.000398 -0.000419 31O 1dxy -0.000842 0.001082 0.000033 -0.000011 -0.000839 -0.000973 31O 2dz2 0.002978 -0.004237 0.000384 0.000210 0.000273 0.000351 31O 2dxz 0.003036 0.003774 0.000426 0.000116 0.001529 0.002076 31O 2dyz -0.001822 0.000826 0.000487 -0.000787 -0.000267 -0.000605 31O 2dx2y2 -0.007790 -0.001416 -0.000803 -0.001162 -0.001349 -0.001768 31O 2dxy -0.000713 0.003314 -0.000031 0.000478 -0.001610 -0.002049 31O 1f0 0.000443 -0.000193 0.000039 -0.000023 0.000111 0.000148 31O 1f+1 -0.000326 0.001035 -0.000027 -0.000056 0.000040 0.000099 31O 1f-1 -0.000256 0.000955 0.000019 -0.000076 -0.000020 0.000040 31O 1f+2 -0.001135 -0.000415 -0.000085 -0.000247 -0.000147 -0.000182 31O 1f-2 -0.000295 -0.000183 -0.000008 -0.000027 -0.000338 -0.000494 31O 1f+3 -0.000783 -0.000611 -0.000121 -0.000105 0.000144 0.000198 31O 1f-3 -0.001123 0.000246 -0.000048 -0.000186 -0.000308 -0.000426 32O 1s -0.000120 -0.000267 0.019168 0.019479 -0.004302 -0.000834 32O 2s -0.000290 -0.000635 0.046046 0.046814 -0.010391 -0.002005 32O 3s 0.000469 0.000897 -0.070994 -0.072390 0.016679 0.003201 32O 4s 0.000524 0.001752 -0.107030 -0.108008 0.021780 0.004388 32O 5s 0.001192 0.000505 -0.085299 -0.089933 0.028095 0.001826 32O 1pz 0.004974 -0.001835 0.080456 0.080523 -0.008081 -0.015071 32O 1px 0.002695 0.004452 -0.208760 -0.208595 0.020669 0.038345 32O 1py -0.000942 -0.002353 0.161592 0.165054 -0.039657 0.007737 32O 2pz 0.004000 -0.001541 0.068031 0.067937 -0.006484 -0.012643 32O 2px 0.002222 0.003901 -0.177743 -0.177306 0.016866 0.032178 32O 2py -0.000795 -0.001908 0.132523 0.135622 -0.032271 0.006968 32O 3pz 0.004408 -0.000898 0.037237 0.037321 -0.004150 -0.009606 32O 3px 0.001653 0.001999 -0.097089 -0.097453 0.011646 0.024018 32O 3py -0.000332 -0.001446 0.090918 0.091617 -0.021728 0.001899 32O 1dz2 0.000038 -0.000006 0.000092 0.000085 0.000036 -0.000071 32O 1dxz -0.000067 -0.000002 0.000251 0.000255 -0.000057 0.000088 32O 1dyz 0.000068 -0.000028 0.001206 0.001222 -0.000174 -0.000180 32O 1dx2y2 -0.000018 0.000003 -0.000438 -0.000470 0.000186 -0.000246 32O 1dxy 0.000045 0.000063 -0.003288 -0.003324 0.000479 0.000458 32O 2dz2 0.000076 0.000003 -0.001958 -0.002196 0.000807 -0.000559 32O 2dxz -0.000233 -0.000012 -0.000397 -0.000624 0.000051 0.000087 32O 2dyz -0.000045 -0.000084 0.004608 0.004599 -0.000570 -0.000783 32O 2dx2y2 -0.000172 0.000042 -0.003337 -0.003131 0.001247 -0.000696 32O 2dxy -0.000004 0.000263 -0.012087 -0.012081 0.001529 0.002007 32O 1f0 0.000049 -0.000029 0.001125 0.001127 -0.000060 -0.000240 32O 1f+1 0.000041 0.000017 -0.000650 -0.000650 0.000014 0.000163 32O 1f-1 0.000041 -0.000024 0.001248 0.001249 -0.000207 -0.000045 32O 1f+2 0.000002 0.000018 -0.000748 -0.000769 0.000073 0.000116 32O 1f-2 -0.000078 -0.000004 0.000214 0.000212 -0.000082 0.000089 32O 1f+3 0.000023 0.000011 -0.000734 -0.000782 0.000188 -0.000041 32O 1f-3 0.000053 0.000034 -0.001606 -0.001623 0.000198 0.000209 33O 1s 0.007511 0.000036 -0.003918 0.002892 -0.000071 0.001734 33O 2s 0.018026 0.000118 -0.009496 0.007008 -0.000076 0.004072 33O 3s -0.027280 -0.000655 0.016107 -0.011925 -0.001127 -0.005035 33O 4s -0.041446 0.001922 0.015995 -0.011720 0.002828 -0.011700 33O 5s -0.055316 -0.001494 0.006508 0.005056 0.008735 -0.020422 33O 1pz -0.000086 0.037601 -0.004916 0.011472 -0.029030 0.034513 33O 1px -0.098486 0.028390 0.009226 -0.006258 0.045150 -0.050233 33O 1py -0.038097 -0.065279 -0.001945 0.003471 0.001800 -0.009254 33O 2pz -0.002830 0.032245 -0.004894 0.010454 -0.022862 0.026588 33O 2px -0.078699 0.023387 0.008696 -0.006777 0.036437 -0.039694 33O 2py -0.031956 -0.054498 -0.000806 0.001863 0.001302 -0.007812 33O 3pz 0.003326 0.016005 -0.010205 0.013296 -0.005563 0.013308 33O 3px -0.042417 0.013301 0.016003 -0.013593 0.017713 -0.019001 33O 3py -0.014502 -0.031915 -0.006876 0.008217 0.004835 -0.005710 33O 1dz2 -0.001338 0.001321 -0.000044 0.000042 0.000121 -0.000006 33O 1dxz -0.001128 -0.000299 0.000301 -0.000346 0.001109 -0.001191 33O 1dyz -0.000646 -0.001124 -0.000166 0.000020 0.000162 0.000022 33O 1dx2y2 0.001923 -0.000478 -0.000110 0.000195 -0.000803 0.000782 33O 1dxy 0.000766 0.001491 0.000100 -0.000030 0.000090 -0.000048 33O 2dz2 -0.005097 0.003553 0.000165 0.000132 0.001051 -0.001195 33O 2dxz -0.001516 -0.001454 0.001633 -0.002328 0.001871 -0.001817 33O 2dyz -0.002495 -0.003026 -0.000137 -0.000056 0.001285 -0.001372 33O 2dx2y2 0.005827 -0.001746 -0.001538 0.001565 -0.001935 0.001771 33O 2dxy 0.003858 0.004274 -0.000120 -0.000203 -0.000093 0.000144 33O 1f0 -0.000898 0.000668 0.000028 -0.000047 0.000188 -0.000109 33O 1f+1 0.000537 -0.000851 -0.000004 -0.000047 0.000187 -0.000287 33O 1f-1 -0.000363 -0.000229 -0.000163 0.000132 0.000111 -0.000083 33O 1f+2 0.001032 0.000120 -0.000022 0.000091 -0.000426 0.000433 33O 1f-2 0.000599 0.000953 0.000071 -0.000006 -0.000009 -0.000000 33O 1f+3 0.000929 -0.000109 -0.000054 0.000098 -0.000174 0.000176 33O 1f-3 0.000310 0.000756 -0.000004 -0.000017 0.000097 -0.000093 34O 1s -0.007595 0.000032 -0.004478 -0.003539 0.000216 0.001790 34O 2s -0.018221 0.000108 -0.010834 -0.008548 0.000417 0.004185 34O 3s 0.027547 -0.000644 0.018089 0.014081 0.000637 -0.005043 34O 4s 0.041775 0.002247 0.019181 0.016287 -0.003863 -0.012235 34O 5s 0.055289 0.000481 0.008897 -0.004278 -0.007514 -0.018989 34O 1pz 0.045653 -0.066311 -0.001571 -0.002594 -0.008222 -0.007531 34O 1px -0.082238 -0.015505 -0.012900 -0.015792 0.052762 0.068566 34O 1py -0.049581 -0.044516 0.002416 0.004352 -0.003656 0.000403 34O 2pz 0.037622 -0.055300 -0.001172 -0.001788 -0.006538 -0.005998 34O 2px -0.064409 -0.011903 -0.012146 -0.014706 0.042588 0.054483 34O 2py -0.042024 -0.038101 0.001273 0.002691 -0.002413 0.001183 34O 3pz 0.018125 -0.032814 0.000493 0.000793 -0.007017 -0.003479 34O 3px -0.037468 -0.007148 -0.015052 -0.014537 0.016675 0.028986 34O 3py -0.018387 -0.019089 0.008219 0.008856 0.003117 0.001163 34O 1dz2 0.000790 0.000172 0.000292 0.000295 -0.000622 -0.000827 34O 1dxz 0.001371 -0.001825 -0.000076 0.000045 -0.000288 -0.000243 34O 1dyz -0.000070 0.000411 0.000051 -0.000005 0.000211 0.000084 34O 1dx2y2 -0.002020 -0.000717 -0.000292 -0.000455 0.001200 0.001348 34O 1dxy -0.001239 -0.001253 0.000234 0.000069 -0.000161 -0.000330 34O 2dz2 0.001463 0.000883 0.001096 0.001262 -0.000963 -0.001133 34O 2dxz 0.005135 -0.005172 0.000467 0.000502 -0.001156 -0.001379 34O 2dyz 0.000376 0.001183 0.000103 -0.000232 0.001000 0.001197 34O 2dx2y2 -0.004680 -0.001562 -0.002094 -0.002538 0.002556 0.002905 34O 2dxy -0.005589 -0.003943 0.000215 0.000509 0.000675 0.000874 34O 1f0 -0.000686 0.000815 0.000042 0.000008 0.000117 0.000078 34O 1f+1 0.000543 0.000108 0.000076 0.000116 -0.000283 -0.000343 34O 1f-1 0.000267 0.000325 -0.000017 0.000012 0.000026 0.000048 34O 1f+2 0.000810 -0.000900 0.000091 0.000149 -0.000088 -0.000042 34O 1f-2 -0.000267 0.000563 0.000139 0.000063 0.000160 0.000131 34O 1f+3 0.001338 0.000619 -0.000022 0.000110 -0.000414 -0.000491 34O 1f-3 0.000704 0.000714 -0.000063 -0.000040 0.000174 0.000272 35O 1s 0.007445 -0.000059 -0.001830 0.000040 -0.000643 -0.000601 35O 2s 0.017885 -0.000119 -0.004454 0.000070 -0.001636 -0.001337 35O 3s -0.027349 -0.000206 0.007988 0.000481 0.003597 0.000658 35O 4s -0.039950 0.002226 0.005849 -0.002419 0.001802 0.006164 35O 5s -0.051868 -0.001060 -0.001391 -0.010662 0.000605 0.007156 35O 1pz -0.059869 0.038749 0.013637 -0.016317 0.000150 -0.002621 35O 1px 0.087046 0.022077 -0.006231 0.010348 0.046131 -0.058057 35O 1py -0.000775 -0.066516 0.003541 -0.005718 0.014932 -0.011640 35O 2pz -0.050179 0.033005 0.011460 -0.012875 0.000151 -0.002321 35O 2px 0.069194 0.019248 -0.006189 0.007266 0.037976 -0.046607 35O 2py -0.002007 -0.055425 0.003069 -0.004545 0.012719 -0.009299 35O 3pz -0.023472 0.016108 0.004060 -0.009528 -0.007664 0.002563 35O 3px 0.040622 0.010009 -0.018748 -0.007156 0.017190 -0.024115 35O 3py 0.001910 -0.032572 -0.007626 -0.010872 0.000281 -0.001270 35O 1dz2 -0.001086 0.000228 0.000064 -0.000026 -0.000703 0.000739 35O 1dxz -0.001477 0.001154 0.000171 -0.000284 0.000055 -0.000128 35O 1dyz -0.000740 0.000261 0.000053 -0.000131 -0.000170 -0.000007 35O 1dx2y2 0.001905 0.001410 -0.000090 0.000238 0.000771 -0.000851 35O 1dxy 0.000481 -0.001457 -0.000057 -0.000090 0.000605 -0.000689 35O 2dz2 -0.002427 0.000263 0.000165 0.000230 -0.001585 0.001874 35O 2dxz -0.006358 0.003341 0.000642 -0.000928 -0.000460 0.000561 35O 2dyz -0.002241 0.001190 -0.000142 -0.000363 -0.001099 0.001286 35O 2dx2y2 0.005727 0.003843 -0.000780 0.000171 0.001801 -0.001851 35O 2dxy 0.000263 -0.004199 -0.000591 -0.000874 0.001006 -0.000849 35O 1f0 0.000707 -0.000397 -0.000060 0.000112 -0.000045 0.000089 35O 1f+1 -0.000985 0.000170 0.000042 -0.000100 -0.000330 0.000360 35O 1f-1 -0.000253 0.000444 -0.000009 -0.000098 -0.000189 0.000194 35O 1f+2 -0.000530 0.000669 0.000092 -0.000020 0.000146 -0.000224 35O 1f-2 -0.000774 0.000318 0.000022 -0.000178 -0.000014 -0.000015 35O 1f+3 -0.000991 -0.001218 0.000083 -0.000123 -0.000151 0.000201 35O 1f-3 -0.000686 0.000382 0.000054 -0.000008 -0.000353 0.000444 72 73 74 75 76 77 -0.38644 -0.38589 -0.38138 -0.36720 -0.36686 -0.36162 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000076 0.000014 0.000035 -0.000040 -0.000028 -0.000060 0Cu 2s -0.000233 -0.000040 -0.000098 0.000122 0.000095 0.000164 0Cu 3s 0.000602 0.000115 0.000293 -0.000313 -0.000204 -0.000504 0Cu 4s 0.000503 0.000063 0.000145 -0.000282 -0.000295 -0.000230 0Cu 5s -0.002131 0.000167 0.000084 0.000294 0.000882 0.000271 0Cu 6s -0.000795 -0.001020 -0.000673 -0.002711 -0.003307 0.001982 0Cu 1pz -0.005261 0.000086 -0.000107 0.003957 -0.004594 0.000059 0Cu 1px -0.001891 0.000053 -0.000078 0.002445 -0.000359 0.000293 0Cu 1py 0.000519 0.000009 -0.000089 -0.004361 -0.004432 0.000304 0Cu 2pz 0.014589 -0.000246 0.000298 -0.010821 0.012563 -0.000155 0Cu 2px 0.005245 -0.000148 0.000219 -0.006694 0.000982 -0.000819 0Cu 2py -0.001436 -0.000024 0.000247 0.011927 0.012124 -0.000845 0Cu 3pz 0.000470 0.000068 0.000002 -0.001925 0.002182 -0.000076 0Cu 3px 0.000174 0.000015 -0.000030 -0.001099 0.000183 0.000020 0Cu 3py -0.000071 0.000001 0.000004 0.002069 0.002131 -0.000010 0Cu 1dz2 0.015652 0.009416 0.106500 0.009919 -0.023350 -0.243946 0Cu 1dxz -0.028244 -0.004527 0.050649 -0.025314 0.018085 -0.116566 0Cu 1dyz -0.007726 0.042646 -0.056616 -0.011390 -0.000100 0.116301 0Cu 1dx2y2 -0.014537 0.000886 0.073921 -0.016900 -0.008043 -0.167348 0Cu 1dxy 0.000293 0.016038 0.008463 0.020066 0.027822 -0.026722 0Cu 2dz2 0.009127 0.005577 0.060629 0.005692 -0.013273 -0.139228 0Cu 2dxz -0.016431 -0.002611 0.028840 -0.014531 0.010254 -0.066431 0Cu 2dyz -0.004619 0.025100 -0.032455 -0.006484 -0.000073 0.066332 0Cu 2dx2y2 -0.008467 0.000570 0.042068 -0.009616 -0.004635 -0.095470 0Cu 2dxy 0.000131 0.009451 0.004714 0.011329 0.015863 -0.015272 0Cu 3dz2 0.006514 0.006528 0.042163 0.004184 -0.009557 -0.088883 0Cu 3dxz -0.011724 -0.002138 0.020105 -0.010221 0.008097 -0.042939 0Cu 3dyz -0.002849 0.023313 -0.022060 -0.005003 -0.000213 0.042157 0Cu 3dx2y2 -0.005904 0.001322 0.029295 -0.007070 -0.002836 -0.060821 0Cu 3dxy 0.000309 0.008944 0.003540 0.008999 0.011852 -0.009822 0Cu 4pz -0.020375 -0.000191 -0.000527 0.025807 -0.027442 0.000656 0Cu 4px -0.007201 -0.000034 -0.000084 0.014924 -0.001942 0.000559 0Cu 4py 0.001745 0.000054 -0.000086 -0.026163 -0.028839 0.000135 0Cu 4dz2 0.000760 0.002808 0.004918 0.001632 -0.003743 -0.018922 0Cu 4dxz -0.004922 -0.000653 0.002266 -0.000977 0.001954 -0.008852 0Cu 4dyz -0.009521 0.009193 -0.001515 0.003695 -0.003557 0.004417 0Cu 4dx2y2 -0.002921 0.001077 0.002357 -0.002953 -0.002230 -0.009216 0Cu 4dxy -0.002822 0.003958 0.001029 0.001655 -0.001285 -0.004584 0Cu 1f0 0.000057 -0.000065 0.000049 0.000381 0.000034 0.000045 0Cu 1f+1 -0.000117 0.000091 -0.000056 0.000177 -0.000126 -0.000038 0Cu 1f-1 -0.000163 -0.000098 -0.000041 -0.000041 0.000442 -0.000032 0Cu 1f+2 0.000284 -0.000072 -0.000013 0.000299 0.000007 -0.000038 0Cu 1f-2 0.000068 0.000206 0.000023 0.000066 0.000182 0.000005 0Cu 1f+3 -0.000150 -0.000016 0.000060 -0.000079 0.000079 0.000037 0Cu 1f-3 0.000011 -0.000122 0.000027 -0.000091 -0.000189 0.000029 1Cu 1s 0.000048 0.000002 0.000038 0.000023 0.000021 0.000062 1Cu 2s -0.000143 -0.000009 -0.000107 -0.000071 -0.000073 -0.000171 1Cu 3s 0.000387 0.000007 0.000319 0.000187 0.000150 0.000520 1Cu 4s 0.000288 0.000053 0.000161 0.000164 0.000240 0.000245 1Cu 5s -0.001135 -0.000707 0.000037 0.000150 -0.000677 -0.000362 1Cu 6s -0.000540 0.001114 -0.000668 0.002657 0.003278 -0.001949 1Cu 1pz 0.005213 0.000155 0.000119 0.003938 -0.004625 0.000060 1Cu 1px 0.001895 0.000162 0.000085 0.002463 -0.000364 0.000295 1Cu 1py -0.000551 -0.000162 0.000098 -0.004370 -0.004429 0.000300 1Cu 2pz -0.014454 -0.000439 -0.000332 -0.010769 0.012649 -0.000160 1Cu 2px -0.005256 -0.000449 -0.000240 -0.006744 0.000994 -0.000823 1Cu 2py 0.001525 0.000448 -0.000270 0.011953 0.012116 -0.000835 1Cu 3pz -0.000470 0.000068 -0.000001 -0.001919 0.002186 -0.000071 1Cu 3px -0.000157 -0.000005 0.000029 -0.001106 0.000181 0.000023 1Cu 3py 0.000074 0.000019 -0.000006 0.002074 0.002126 -0.000013 1Cu 1dz2 0.016347 -0.008852 0.107031 -0.009755 0.023334 0.242787 1Cu 1dxz -0.027800 0.004633 0.051051 0.025541 -0.018003 0.116239 1Cu 1dyz -0.006591 -0.042673 -0.057497 0.011553 0.000168 -0.117026 1Cu 1dx2y2 -0.015209 -0.002566 0.074445 0.016761 0.008052 0.166841 1Cu 1dxy 0.000092 -0.015204 0.008405 -0.020039 -0.027756 0.026256 1Cu 2dz2 0.009527 -0.005245 0.060934 -0.005596 0.013266 0.138567 1Cu 2dxz -0.016174 0.002670 0.029069 0.014661 -0.010209 0.066245 1Cu 2dyz -0.003954 -0.025110 -0.032963 0.006582 0.000115 -0.066751 1Cu 2dx2y2 -0.008849 -0.001547 0.042369 0.009533 0.004641 0.095183 1Cu 2dxy 0.000021 -0.008964 0.004679 -0.011311 -0.015824 0.015005 1Cu 3dz2 0.006901 -0.006317 0.042348 -0.004115 0.009546 0.088443 1Cu 3dxz -0.011524 0.002166 0.020262 0.010320 -0.008044 0.042821 1Cu 3dyz -0.002235 -0.023320 -0.022425 0.005088 0.000234 -0.042478 1Cu 3dx2y2 -0.006228 -0.001997 0.029485 0.007023 0.002830 0.060617 1Cu 3dxy 0.000255 -0.008589 0.003517 -0.008999 -0.011827 0.009634 1Cu 4pz 0.020267 0.000016 0.000532 0.025768 -0.027534 0.000599 1Cu 4px 0.007143 0.000375 0.000097 0.015011 -0.001957 0.000517 1Cu 4py -0.001841 -0.000638 0.000124 -0.026217 -0.028770 0.000159 1Cu 4dz2 0.000834 -0.002862 0.005089 -0.001572 0.003713 0.019033 1Cu 4dxz -0.004905 0.000571 0.002323 0.000956 -0.001990 0.008814 1Cu 4dyz -0.009321 -0.009496 -0.001299 -0.003695 0.003627 -0.004233 1Cu 4dx2y2 -0.002914 -0.001216 0.002403 0.003007 0.002230 0.009289 1Cu 4dxy -0.002738 -0.003648 0.001130 -0.001637 0.001336 0.004650 1Cu 1f0 -0.000052 -0.000070 -0.000050 0.000385 0.000036 0.000043 1Cu 1f+1 0.000111 0.000092 0.000056 0.000178 -0.000126 -0.000038 1Cu 1f-1 0.000162 -0.000101 0.000042 -0.000042 0.000440 -0.000032 1Cu 1f+2 -0.000283 -0.000079 0.000012 0.000302 0.000010 -0.000039 1Cu 1f-2 -0.000075 0.000199 -0.000022 0.000067 0.000182 0.000006 1Cu 1f+3 0.000146 -0.000010 -0.000059 -0.000080 0.000078 0.000038 1Cu 1f-3 -0.000014 -0.000126 -0.000027 -0.000092 -0.000190 0.000028 2C 1s -0.000066 -0.000075 -0.000500 0.000720 -0.000621 0.000018 2C 2s -0.000138 -0.000162 -0.001091 0.001587 -0.001407 0.000041 2C 3s 0.000340 0.000383 0.001589 -0.002103 0.000917 -0.000089 2C 4s 0.000496 0.000579 0.004570 -0.007612 0.012364 0.000021 2C 5s 0.004892 -0.002862 0.030427 -0.023688 -0.038940 0.006565 2C 1pz -0.048600 -0.046166 0.058489 -0.083790 0.013712 0.003139 2C 1px 0.143841 0.140342 0.047723 -0.058321 -0.005608 -0.004699 2C 1py 0.030634 0.028533 -0.118686 0.147366 0.046908 -0.006636 2C 2pz -0.037669 -0.035967 0.046848 -0.067534 0.014758 0.002639 2C 2px 0.111374 0.109276 0.036924 -0.045580 -0.003514 -0.003787 2C 2py 0.023906 0.022553 -0.090290 0.112985 0.039102 -0.005140 2C 3pz -0.015190 -0.015939 0.030582 -0.038485 -0.003581 0.007018 2C 3px 0.051121 0.049485 0.019647 -0.023374 -0.003651 -0.012155 2C 3py 0.011803 0.009061 -0.040368 0.052709 0.009088 -0.004904 2C 1dz2 0.000498 0.000482 -0.002860 0.004283 0.002013 -0.000280 2C 1dxz -0.001720 -0.001729 -0.004295 0.005895 0.001754 -0.000007 2C 1dyz 0.002354 0.002365 0.003478 -0.005468 0.000430 0.000147 2C 1dx2y2 0.003147 0.003101 0.002289 -0.002247 -0.000970 0.000165 2C 1dxy -0.006548 -0.006386 0.003039 -0.004294 -0.000581 0.000046 2C 2dz2 0.001781 0.001591 -0.003261 0.005722 0.003219 -0.000215 2C 2dxz -0.003110 -0.002751 -0.003414 0.005179 0.002060 -0.000202 2C 2dyz 0.001284 0.001304 0.003796 -0.006429 0.001442 -0.000096 2C 2dx2y2 0.001804 0.001685 -0.000080 0.001359 -0.000862 -0.000334 2C 2dxy -0.005502 -0.004951 0.002195 -0.003052 -0.000234 0.000710 2C 1f0 0.000813 0.000767 -0.000310 0.000781 0.000319 -0.000214 2C 1f+1 -0.000656 -0.000621 0.000222 -0.000210 0.000282 0.000162 2C 1f-1 -0.000179 -0.000143 -0.000196 0.000168 0.000548 0.000079 2C 1f+2 -0.000351 -0.000335 -0.000547 0.001111 -0.000152 0.000066 2C 1f-2 -0.000345 -0.000340 -0.000210 0.000325 0.000148 -0.000082 2C 1f+3 0.000172 0.000169 -0.000066 0.000024 0.000148 -0.000177 2C 1f-3 0.000160 0.000159 0.000477 -0.000795 -0.000080 -0.000030 3C 1s 0.000101 -0.000114 0.000491 0.000605 0.000724 -0.000035 3C 2s 0.000204 -0.000236 0.001048 0.001370 0.001565 -0.000080 3C 3s 0.000034 0.000017 -0.001090 -0.000789 -0.001669 0.000009 3C 4s -0.002445 0.002529 -0.006970 -0.012510 -0.009843 0.001054 3C 5s -0.008312 0.002078 -0.017825 0.034193 -0.011000 0.000307 3C 1pz -0.043156 0.043384 0.118398 -0.045222 0.147917 -0.008661 3C 1px 0.129985 -0.138600 0.025360 -0.016186 0.029237 0.003597 3C 1py 0.023182 -0.025733 0.069302 0.010510 0.096840 -0.004137 3C 2pz -0.034810 0.035208 0.089466 -0.037581 0.112856 -0.006249 3C 2px 0.101178 -0.107962 0.018082 -0.014011 0.020912 0.002691 3C 2py 0.018544 -0.020578 0.055728 0.012399 0.077779 -0.003980 3C 3pz -0.014997 0.015004 0.041320 -0.009914 0.053117 -0.008496 3C 3px 0.042899 -0.049791 0.008902 -0.001610 0.012165 0.010949 3C 3py 0.010385 -0.010636 0.032125 -0.003064 0.041319 -0.001240 3C 1dz2 0.004162 -0.004403 -0.000051 0.000471 -0.000795 -0.000035 3C 1dxz -0.004925 0.005157 0.002375 -0.001078 0.002696 0.000051 3C 1dyz -0.000712 0.000686 0.004629 -0.000127 0.007057 -0.000356 3C 1dx2y2 -0.002920 0.003210 -0.005008 0.002528 -0.006991 0.000263 3C 1dxy 0.000062 -0.000103 0.000293 0.000807 0.000606 0.000136 3C 2dz2 0.003742 -0.003740 -0.001326 0.001067 -0.003459 0.000485 3C 2dxz -0.004311 0.004293 0.000703 -0.001259 0.000080 -0.000474 3C 2dyz -0.001426 0.001171 0.004581 0.001053 0.007373 -0.000753 3C 2dx2y2 -0.002529 0.002441 -0.003363 0.003447 -0.005554 -0.000100 3C 2dxy 0.002507 -0.002293 0.000384 0.001538 0.000508 -0.000028 3C 1f0 -0.000333 0.000343 -0.000221 0.000327 -0.000300 -0.000135 3C 1f+1 0.000309 -0.000324 -0.000422 0.000162 -0.000748 0.000179 3C 1f-1 0.000001 -0.000013 0.000435 -0.000105 0.001049 0.000011 3C 1f+2 -0.000256 0.000248 -0.000196 0.000327 -0.000239 0.000036 3C 1f-2 0.000050 -0.000073 0.000429 0.000253 0.000818 -0.000144 3C 1f+3 -0.000901 0.000919 0.000035 -0.000387 0.000086 -0.000200 3C 1f-3 -0.000424 0.000442 0.000225 0.000314 0.000169 -0.000104 4C 1s 0.000043 -0.000020 0.000057 0.000519 -0.002597 0.000007 4C 2s 0.000099 -0.000040 0.000129 0.001162 -0.005795 0.000030 4C 3s -0.001550 -0.000823 -0.000309 -0.002489 0.012216 0.000145 4C 4s 0.007464 0.004726 -0.000313 0.000464 -0.002506 -0.001082 4C 5s 0.008806 0.001930 -0.020897 0.018066 0.037656 -0.003605 4C 1pz 0.015230 0.013949 -0.006197 0.041654 -0.016155 -0.000140 4C 1px -0.045817 -0.042405 -0.007585 0.026466 0.001672 0.000893 4C 1py -0.009370 -0.008815 0.018393 -0.063787 -0.032564 0.003075 4C 2pz 0.009566 0.007082 -0.003317 0.031394 -0.006712 -0.000232 4C 2px -0.024549 -0.018225 -0.004760 0.019839 0.004082 -0.000257 4C 2py -0.004150 -0.003313 0.013390 -0.051671 -0.021451 0.001762 4C 3pz 0.011278 0.003716 0.013036 0.000793 -0.014446 0.000814 4C 3px -0.000573 -0.008776 -0.001138 0.006877 0.001208 0.009750 4C 3py 0.006179 -0.001032 0.023290 -0.035441 -0.014413 0.005785 4C 1dz2 0.004038 0.003506 -0.004110 0.006318 0.003247 -0.002316 4C 1dxz -0.006850 -0.006000 -0.002493 0.003251 0.002655 0.002812 4C 1dyz -0.000031 0.000223 0.002376 -0.004182 0.000834 0.002549 4C 1dx2y2 -0.000313 -0.000073 -0.002546 0.004894 -0.001443 0.003277 4C 1dxy -0.004880 -0.004814 -0.000212 0.000232 -0.000770 -0.005005 4C 2dz2 0.005304 0.003612 -0.011637 0.014523 0.004275 -0.004036 4C 2dxz -0.009641 -0.006685 -0.006858 0.007664 0.005173 0.004825 4C 2dyz 0.000598 0.000808 0.005756 -0.007508 -0.001798 0.004792 4C 2dx2y2 0.001261 0.001378 -0.005695 0.009049 -0.002899 0.006314 4C 2dxy -0.006423 -0.006077 0.000144 -0.000277 -0.002670 -0.009988 4C 1f0 -0.001163 -0.001249 0.001090 -0.001566 0.000057 -0.001114 4C 1f+1 0.000746 0.000991 0.001218 -0.002228 0.000402 0.001163 4C 1f-1 -0.000317 -0.000345 -0.000197 0.000399 0.000084 0.000870 4C 1f+2 0.001068 0.000947 0.000436 0.000059 -0.000574 0.000604 4C 1f-2 0.001313 0.001402 -0.000770 0.001813 0.000325 -0.001000 4C 1f+3 0.001544 0.001309 0.000971 -0.002060 -0.000701 -0.001530 4C 1f-3 0.000512 0.000346 -0.001267 0.002239 0.001154 -0.000530 5C 1s 0.000058 -0.000017 -0.000044 0.002590 0.000639 0.000026 5C 2s 0.000124 -0.000034 -0.000093 0.005785 0.001425 0.000065 5C 3s 0.000376 -0.000191 0.000205 -0.012375 -0.002518 -0.000003 5C 4s -0.003525 0.001091 0.001074 0.003080 -0.001277 -0.000172 5C 5s -0.005849 -0.002041 0.012457 -0.035654 0.008546 -0.000458 5C 1pz 0.013827 -0.013447 -0.017709 0.030262 -0.064552 0.002652 5C 1px -0.042141 0.041975 -0.004195 0.012784 -0.011412 -0.000982 5C 1py -0.007814 0.007612 -0.007839 -0.014322 -0.047319 0.002161 5C 2pz 0.006599 -0.004958 -0.013545 0.020207 -0.053067 0.002579 5C 2px -0.023830 0.018511 -0.002792 0.008497 -0.009339 -0.001476 5C 2py -0.002647 0.001608 -0.002838 -0.004614 -0.033962 0.000826 5C 3pz -0.005760 -0.001690 -0.019912 0.011649 -0.032852 0.003919 5C 3px -0.004982 0.010623 -0.008272 0.006374 -0.010979 -0.005593 5C 3py 0.010000 0.000403 0.007012 -0.010198 -0.006692 0.000367 5C 1dz2 0.002553 -0.002324 -0.003848 0.000538 -0.006700 -0.002690 5C 1dxz -0.003467 0.003153 -0.001593 -0.001196 -0.002939 0.005374 5C 1dyz -0.002839 0.002745 0.002387 -0.000019 0.004103 -0.000439 5C 1dx2y2 -0.003817 0.003810 -0.003337 0.003981 -0.004641 0.000214 5C 1dxy 0.005431 -0.005518 -0.000364 0.001770 -0.000016 0.004316 5C 2dz2 0.005000 -0.003645 -0.009755 -0.000560 -0.013693 -0.005002 5C 2dxz -0.005170 0.004180 -0.002841 -0.001635 -0.004268 0.009715 5C 2dyz -0.003774 0.003221 0.006270 -0.003356 0.008428 -0.000721 5C 2dx2y2 -0.006257 0.005176 -0.009871 0.006647 -0.011336 0.000794 5C 2dxy 0.006552 -0.005182 -0.002118 0.001668 -0.001471 0.009030 5C 1f0 -0.000641 0.000630 0.000572 -0.000638 0.000956 -0.001352 5C 1f+1 0.000414 -0.000356 0.001348 -0.001104 0.002520 0.001128 5C 1f-1 0.000422 -0.000594 -0.000518 -0.000019 -0.000017 0.000818 5C 1f+2 0.001332 -0.001459 -0.001073 0.000480 -0.002288 0.000761 5C 1f-2 -0.000146 0.000431 -0.000299 0.000496 -0.000155 -0.000821 5C 1f+3 0.001490 -0.001434 -0.000283 -0.000580 -0.000592 -0.001364 5C 1f-3 0.001107 -0.001338 0.001360 0.000180 0.002556 -0.000612 6C 1s 0.000072 0.000035 -0.000046 -0.002604 -0.000637 -0.000013 6C 2s 0.000154 0.000072 -0.000098 -0.005815 -0.001419 -0.000036 6C 3s 0.000349 0.000163 0.000258 0.012424 0.002447 -0.000088 6C 4s -0.003722 -0.001417 0.000861 -0.003026 0.001583 0.000320 6C 5s -0.005920 0.001656 0.012505 0.035816 -0.008469 0.000806 6C 1pz -0.013594 -0.014081 0.017727 0.030423 -0.064524 0.001695 6C 1px 0.041935 0.044280 0.004137 0.012583 -0.011142 -0.001094 6C 1py 0.007892 0.008248 0.007805 -0.014445 -0.047224 0.001373 6C 2pz -0.006473 -0.005232 0.013579 0.020346 -0.053020 0.001688 6C 2px 0.023748 0.019797 0.002663 0.008271 -0.009195 -0.001516 6C 2py 0.002773 0.001926 0.002832 -0.004701 -0.033941 0.000327 6C 3pz 0.005624 -0.001824 0.019894 0.011820 -0.032852 0.003431 6C 3px 0.004905 0.010702 0.008071 0.006394 -0.010933 -0.005802 6C 3py -0.009825 0.000593 -0.007013 -0.010441 -0.006577 0.000408 6C 1dz2 0.002533 0.002434 -0.003839 -0.000540 0.006691 0.002768 6C 1dxz -0.003472 -0.003343 -0.001604 0.001205 0.002937 -0.005334 6C 1dyz -0.002831 -0.002896 0.002398 0.000026 -0.004111 0.000364 6C 1dx2y2 -0.003819 -0.004033 -0.003324 -0.003978 0.004618 -0.000126 6C 1dxy 0.005418 0.005838 -0.000406 -0.001802 0.000054 -0.004303 6C 2dz2 0.004999 0.003851 -0.009725 0.000562 0.013634 0.005135 6C 2dxz -0.005193 -0.004460 -0.002882 0.001651 0.004307 -0.009718 6C 2dyz -0.003793 -0.003444 0.006343 0.003384 -0.008486 0.000559 6C 2dx2y2 -0.006185 -0.005473 -0.009821 -0.006649 0.011308 -0.000583 6C 2dxy 0.006560 0.005585 -0.002255 -0.001762 0.001552 -0.008949 6C 1f0 0.000636 0.000666 -0.000578 -0.000648 0.000959 -0.001327 6C 1f+1 -0.000420 -0.000390 -0.001341 -0.001098 0.002511 0.001167 6C 1f-1 -0.000426 -0.000623 0.000519 -0.000020 -0.000014 0.000820 6C 1f+2 -0.001327 -0.001532 0.001082 0.000486 -0.002296 0.000728 6C 1f-2 0.000145 0.000441 0.000310 0.000504 -0.000173 -0.000827 6C 1f+3 -0.001487 -0.001504 0.000286 -0.000575 -0.000606 -0.001365 6C 1f-3 -0.001106 -0.001405 -0.001355 0.000181 0.002543 -0.000584 7C 1s 0.000024 0.000026 0.000063 -0.000537 0.002587 -0.000018 7C 2s 0.000058 0.000052 0.000142 -0.001201 0.005774 -0.000053 7C 3s -0.001571 0.000821 -0.000337 0.002559 -0.012153 -0.000076 7C 4s 0.008043 -0.004815 -0.000351 -0.000410 0.002393 0.001037 7C 5s 0.007049 0.000003 -0.020289 -0.017250 -0.037476 0.002624 7C 1pz -0.016154 0.014356 0.006257 0.041712 -0.016146 0.000272 7C 1px 0.047384 -0.042554 0.007532 0.026776 0.001486 0.001219 7C 1py 0.009535 -0.008763 -0.018439 -0.063712 -0.032410 0.001963 7C 2pz -0.010504 0.007744 0.003402 0.031553 -0.006728 0.000178 7C 2px 0.025280 -0.018382 0.004867 0.020073 0.003959 0.000142 7C 2py 0.003917 -0.003051 -0.013434 -0.051659 -0.021344 0.000905 7C 3pz -0.012844 0.004946 -0.012903 0.000951 -0.014325 0.000789 7C 3px 0.000545 -0.008523 0.001461 0.007107 0.001183 0.009642 7C 3py -0.006900 -0.000321 -0.023056 -0.035276 -0.014295 0.005652 7C 1dz2 0.004189 -0.003522 -0.004082 -0.006257 -0.003234 0.002252 7C 1dxz -0.007128 0.006049 -0.002511 -0.003283 -0.002629 -0.002823 7C 1dyz -0.000039 -0.000217 0.002359 0.004178 -0.000840 -0.002530 7C 1dx2y2 -0.000280 0.000026 -0.002587 -0.004954 0.001429 -0.003322 7C 1dxy -0.005057 0.004837 -0.000166 -0.000207 0.000798 0.004989 7C 2dz2 0.005313 -0.003461 -0.011530 -0.014404 -0.004241 0.003941 7C 2dxz -0.010111 0.006881 -0.006903 -0.007659 -0.005126 -0.004865 7C 2dyz 0.000542 -0.000732 0.005666 0.007431 0.001738 -0.004749 7C 2dx2y2 0.001572 -0.001646 -0.005827 -0.009228 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0.000704 0.000716 -0.000487 0.000054 0.000468 -0.000722 34O 1dxz 0.000249 0.000240 0.000570 0.000523 -0.001789 0.000656 34O 1dyz -0.000074 -0.000276 0.000078 -0.000282 0.000181 0.000124 34O 1dx2y2 -0.001246 -0.001354 -0.000095 -0.000349 -0.000484 0.000008 34O 1dxy 0.000375 0.000369 0.000499 0.000329 -0.001301 0.000604 34O 2dz2 0.000716 0.001108 -0.001959 -0.000154 0.002818 -0.002233 34O 2dxz 0.001164 0.001125 0.001521 0.001198 -0.005038 0.001424 34O 2dyz -0.001160 -0.001055 0.000398 0.000222 0.000234 0.000460 34O 2dx2y2 -0.002524 -0.003027 -0.000724 -0.000519 -0.000422 -0.000726 34O 2dxy -0.000775 -0.000452 0.001190 0.001205 -0.003506 0.001464 34O 1f0 -0.000123 -0.000079 -0.000269 -0.000252 0.000772 -0.000444 34O 1f+1 0.000356 0.000380 -0.000068 -0.000028 0.000257 0.000266 34O 1f-1 -0.000069 -0.000070 -0.000194 -0.000074 0.000271 -0.000442 34O 1f+2 0.000084 0.000099 0.000438 0.000242 -0.001016 0.000519 34O 1f-2 -0.000185 -0.000139 -0.000174 -0.000115 0.000439 -0.000477 34O 1f+3 0.000381 0.000437 -0.000151 -0.000015 0.000448 -0.000479 34O 1f-3 -0.000289 -0.000301 -0.000261 -0.000157 0.000768 -0.000196 35O 1s -0.001393 0.001115 0.000098 0.000876 -0.003039 0.000126 35O 2s -0.003242 0.002597 0.000223 0.002094 -0.007353 0.000291 35O 3s 0.003771 -0.003083 -0.000162 -0.003133 0.012260 -0.000270 35O 4s 0.009112 -0.007573 -0.001712 -0.006034 0.013543 -0.001863 35O 5s 0.011060 -0.005227 -0.003237 -0.004388 0.017258 0.002752 35O 1pz 0.005581 0.003858 0.032669 0.058459 0.032429 0.048558 35O 1px -0.065335 0.058662 0.020322 0.040700 0.015023 0.029531 35O 1py -0.026304 0.019014 -0.048641 -0.099812 -0.012228 -0.082059 35O 2pz 0.004718 0.002945 0.026787 0.048677 0.026256 0.041131 35O 2px -0.052705 0.048134 0.016394 0.033980 0.011051 0.024683 35O 2py -0.021852 0.015813 -0.041285 -0.084350 -0.011608 -0.069322 35O 3pz 0.005710 -0.003928 0.020322 0.034162 0.014392 0.026445 35O 3px -0.031258 0.027218 0.010190 0.021143 0.004200 0.016885 35O 3py -0.009913 0.004306 -0.023221 -0.049090 -0.009055 -0.043101 35O 1dz2 0.000825 -0.000869 -0.000386 -0.000118 -0.000385 -0.000469 35O 1dxz -0.000130 0.000193 0.000281 0.001078 0.000270 0.000265 35O 1dyz 0.000028 -0.000148 0.000346 0.000530 -0.000081 0.000406 35O 1dx2y2 -0.000998 0.000899 0.000368 0.001394 0.000603 0.000283 35O 1dxy -0.000951 0.000777 -0.000697 -0.001655 -0.000185 -0.000823 35O 2dz2 0.002271 -0.002202 -0.001463 -0.001365 -0.000723 -0.001456 35O 2dxz 0.000718 -0.000440 0.000440 0.002364 0.000674 0.000471 35O 2dyz 0.001592 -0.001160 0.001321 0.002182 0.000859 0.001426 35O 2dx2y2 -0.002629 0.002344 0.000554 0.003053 0.001396 0.000008 35O 2dxy -0.001448 0.001491 -0.001923 -0.004971 -0.000414 -0.001914 35O 1f0 0.000080 -0.000080 -0.000059 -0.000390 -0.000064 0.000044 35O 1f+1 0.000476 -0.000394 0.000002 -0.000003 -0.000046 0.000371 35O 1f-1 0.000275 -0.000174 0.000232 0.000499 0.000041 0.000363 35O 1f+2 -0.000163 0.000168 0.000230 0.000555 0.000147 0.000572 35O 1f-2 -0.000033 0.000059 0.000211 0.000438 0.000068 0.000116 35O 1f+3 0.000137 -0.000171 -0.000489 -0.001267 -0.000383 -0.000610 35O 1f-3 0.000530 -0.000499 0.000164 0.000470 0.000035 -0.000033 78 79 80 81 82 83 -0.35395 -0.34604 -0.34012 -0.33778 -0.31711 -0.31591 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000238 0.007812 -0.001257 0.006295 0.000009 -0.000072 0Cu 2s -0.000723 -0.024337 0.003844 -0.019984 -0.000021 0.000224 0Cu 3s 0.001884 0.060661 -0.009938 0.048114 0.000076 -0.000563 0Cu 4s 0.001487 0.057746 -0.009016 0.049682 -0.000007 -0.000533 0Cu 5s -0.004023 -0.253708 0.025567 -0.218969 0.000354 0.002757 0Cu 6s -0.000723 0.030431 0.012627 0.044633 0.000357 -0.001060 0Cu 1pz -0.000018 -0.001219 -0.002787 -0.002426 -0.012084 -0.000437 0Cu 1px -0.000035 0.003655 0.008351 0.007600 -0.003888 -0.000314 0Cu 1py -0.000041 -0.000840 0.001409 0.002286 0.000676 0.000162 0Cu 2pz 0.000045 0.003324 0.007726 0.006657 0.033379 0.001207 0Cu 2px 0.000106 -0.009933 -0.023188 -0.020859 0.010735 0.000867 0Cu 2py 0.000114 0.002378 -0.003953 -0.006278 -0.001868 -0.000457 0Cu 3pz 0.000050 0.000628 0.000417 0.001009 0.003544 0.000131 0Cu 3px -0.000070 -0.002237 -0.000908 -0.003152 0.001195 0.000112 0Cu 3py 0.000004 -0.000376 0.000440 -0.000871 -0.000192 0.000017 0Cu 1dz2 -0.000959 0.036674 -0.037138 -0.070584 -0.184652 -0.108878 0Cu 1dxz -0.001044 0.067932 -0.086464 -0.105848 0.293548 0.016569 0Cu 1dyz -0.001277 -0.013826 0.015553 -0.005166 0.070832 -0.198249 0Cu 1dx2y2 0.003086 -0.109434 0.150755 0.158024 0.115612 -0.034255 0Cu 1dxy 0.001835 0.044192 -0.065626 0.014088 0.001459 -0.090407 0Cu 2dz2 -0.000559 0.021484 -0.021394 -0.040410 -0.105281 -0.063187 0Cu 2dxz -0.000627 0.039358 -0.049658 -0.060597 0.167322 0.009592 0Cu 2dyz -0.000723 -0.007740 0.008959 -0.002993 0.040426 -0.116451 0Cu 2dx2y2 0.001795 -0.063247 0.086560 0.090435 0.065891 -0.019872 0Cu 2dxy 0.001051 0.024919 -0.037740 0.007990 0.000817 -0.052902 0Cu 3dz2 -0.000387 0.010512 -0.014703 -0.029187 -0.067618 -0.047842 0Cu 3dxz -0.000235 0.022201 -0.033382 -0.043568 0.107533 0.007920 0Cu 3dyz -0.000585 -0.006362 0.005382 -0.002647 0.025709 -0.094792 0Cu 3dx2y2 0.000955 -0.037088 0.057615 0.065303 0.042366 -0.015012 0Cu 3dxy 0.000598 0.019109 -0.023176 0.008190 0.000512 -0.041529 0Cu 4pz -0.000570 -0.009346 -0.009299 -0.010391 -0.065953 -0.002424 0Cu 4px 0.000323 0.031481 0.025559 0.033747 -0.021824 -0.001894 0Cu 4py 0.000037 0.002333 -0.004538 0.009835 0.004026 0.000737 0Cu 4dz2 0.001332 0.000930 -0.007909 -0.008417 -0.010283 0.001801 0Cu 4dxz 0.000913 -0.005324 -0.003661 -0.010515 0.016133 0.002448 0Cu 4dyz -0.000129 -0.001717 -0.000453 0.000167 0.003664 0.008434 0Cu 4dx2y2 -0.001669 0.013756 -0.000221 0.014786 0.006345 0.001905 0Cu 4dxy -0.000010 0.033292 -0.031404 -0.010959 0.000606 0.003556 0Cu 1f0 -0.000002 -0.000179 0.000201 -0.000002 0.000401 -0.000114 0Cu 1f+1 -0.000002 -0.000009 -0.000081 0.000069 0.000234 0.000164 0Cu 1f-1 -0.000001 -0.000241 0.000113 0.000122 -0.000480 -0.000217 0Cu 1f+2 -0.000001 0.000084 -0.000197 0.000067 0.000450 -0.000105 0Cu 1f-2 -0.000003 -0.000323 0.000144 0.000199 -0.000032 0.000421 0Cu 1f+3 0.000001 0.000295 -0.000333 -0.000018 -0.000254 -0.000040 0Cu 1f-3 -0.000007 -0.000320 0.000110 0.000237 0.000054 -0.000255 1Cu 1s 0.000242 0.007823 0.001218 0.006304 0.000002 -0.000026 1Cu 2s -0.000734 -0.024371 -0.003722 -0.020013 -0.000014 0.000075 1Cu 3s 0.001913 0.060746 0.009641 0.048185 0.000009 -0.000216 1Cu 4s 0.001512 0.057828 0.008714 0.049752 0.000090 -0.000138 1Cu 5s -0.004086 -0.253914 -0.024232 -0.219060 -0.000622 0.000848 1Cu 6s -0.000559 0.030065 -0.012890 0.044286 -0.000382 -0.000497 1Cu 1pz 0.000028 0.001223 -0.002802 0.002461 -0.012047 0.000394 1Cu 1px 0.000035 -0.003602 0.008379 -0.007564 -0.003875 0.000127 1Cu 1py 0.000041 0.000836 0.001401 -0.002284 0.000634 0.000251 1Cu 2pz -0.000073 -0.003335 0.007768 -0.006752 0.033276 -0.001088 1Cu 2px -0.000105 0.009787 -0.023263 0.020757 0.010700 -0.000351 1Cu 2py -0.000115 -0.002367 -0.003931 0.006275 -0.001750 -0.000685 1Cu 3pz -0.000048 -0.000634 0.000427 -0.001024 0.003516 -0.000124 1Cu 3px 0.000067 0.002223 -0.000923 0.003139 0.001190 -0.000060 1Cu 3py 0.000002 0.000380 0.000442 0.000870 -0.000187 -0.000130 1Cu 1dz2 -0.004850 0.037395 0.037726 -0.071254 0.186062 -0.109548 1Cu 1dxz -0.002871 0.067568 0.085776 -0.104941 -0.291592 0.013569 1Cu 1dyz 0.000566 -0.014066 -0.015481 -0.005483 -0.069075 -0.201944 1Cu 1dx2y2 0.000554 -0.110077 -0.151096 0.157979 -0.112783 -0.038090 1Cu 1dxy 0.001450 0.044012 0.064822 0.014451 -0.000736 -0.080180 1Cu 2dz2 -0.002775 0.021905 0.021736 -0.040797 0.106091 -0.063579 1Cu 2dxz -0.001666 0.039143 0.049258 -0.060075 -0.166212 0.007869 1Cu 2dyz 0.000326 -0.007870 -0.008904 -0.003185 -0.039388 -0.118554 1Cu 2dx2y2 0.000355 -0.063619 -0.086753 0.090406 -0.064284 -0.022044 1Cu 2dxy 0.000830 0.024820 0.037286 0.008193 -0.000387 -0.047071 1Cu 3dz2 -0.001788 0.010765 0.014932 -0.029476 0.068147 -0.048157 1Cu 3dxz -0.000896 0.022079 0.033159 -0.043234 -0.106857 0.006786 1Cu 3dyz 0.000077 -0.006467 -0.005395 -0.002850 -0.024821 -0.096207 1Cu 3dx2y2 0.000049 -0.037324 -0.057779 0.065289 -0.041328 -0.016396 1Cu 3dxy 0.000470 0.019030 0.022846 0.008291 -0.000143 -0.037792 1Cu 4pz 0.000591 0.009531 -0.009350 0.010537 -0.065732 0.002189 1Cu 4px -0.000292 -0.031156 0.025768 -0.033541 -0.021700 0.000950 1Cu 4py -0.000086 -0.002432 -0.004587 -0.009842 0.003873 0.001527 1Cu 4dz2 0.001073 0.001405 0.008678 -0.008933 0.010207 0.001588 1Cu 4dxz 0.000786 -0.005934 0.003012 -0.010505 -0.015913 0.002151 1Cu 4dyz -0.000011 -0.001038 0.001241 -0.000350 -0.003732 0.007851 1Cu 4dx2y2 -0.001771 0.013867 -0.000076 0.015259 -0.006346 0.001825 1Cu 4dxy -0.000089 0.033870 0.031714 -0.010920 -0.000710 0.003855 1Cu 1f0 0.000003 0.000179 0.000201 0.000002 0.000398 0.000134 1Cu 1f+1 0.000002 0.000008 -0.000083 -0.000069 0.000237 -0.000162 1Cu 1f-1 0.000004 0.000239 0.000108 -0.000119 -0.000485 0.000232 1Cu 1f+2 0.000001 -0.000084 -0.000191 -0.000069 0.000445 0.000116 1Cu 1f-2 0.000004 0.000324 0.000142 -0.000197 -0.000032 -0.000410 1Cu 1f+3 -0.000001 -0.000297 -0.000334 0.000019 -0.000251 0.000034 1Cu 1f-3 0.000006 0.000318 0.000107 -0.000237 0.000050 0.000245 2C 1s -0.000264 0.002283 0.000287 0.004287 -0.004019 0.005425 2C 2s -0.000580 0.005082 0.000665 0.009534 -0.008934 0.012000 2C 3s 0.000974 -0.008381 -0.000364 -0.015948 0.013469 -0.020272 2C 4s 0.001415 -0.012172 -0.005768 -0.022603 0.028235 -0.025372 2C 5s 0.023260 0.028515 0.030500 0.030755 -0.015141 -0.054976 2C 1pz 0.048503 -0.056231 -0.005151 -0.078967 0.057962 -0.077084 2C 1px 0.035710 0.002445 -0.013525 -0.024915 0.008553 -0.015517 2C 1py -0.098198 -0.021757 -0.007377 -0.043841 0.049513 -0.041560 2C 2pz 0.038269 -0.042519 -0.007825 -0.062420 0.052768 -0.062338 2C 2px 0.027940 0.002346 -0.012034 -0.019083 0.008090 -0.011854 2C 2py -0.076713 -0.016671 -0.007563 -0.035149 0.043348 -0.034878 2C 3pz 0.023151 -0.016129 0.006637 -0.020176 0.016837 -0.035874 2C 3px 0.013914 0.000279 -0.002763 -0.011971 0.004072 -0.011810 2C 3py -0.032445 0.003489 -0.000389 -0.000142 0.010200 -0.009532 2C 1dz2 -0.003529 -0.001341 -0.000433 -0.002718 0.002741 -0.002476 2C 1dxz -0.004277 -0.001100 0.000156 -0.000994 0.001716 -0.001263 2C 1dyz 0.003667 -0.002155 -0.000689 -0.003837 0.002219 -0.003289 2C 1dx2y2 0.001279 0.001118 -0.000130 0.001139 -0.001140 0.001293 2C 1dxy 0.002853 -0.001387 0.000580 -0.000251 0.000095 -0.000630 2C 2dz2 -0.005712 -0.000443 -0.001299 -0.002300 0.003928 -0.001538 2C 2dxz -0.004492 -0.001409 0.000029 -0.001178 0.002209 -0.001790 2C 2dyz 0.004524 -0.000851 -0.002211 -0.002068 0.003159 -0.000889 2C 2dx2y2 -0.001407 0.001412 0.000104 0.001987 -0.001377 0.002314 2C 2dxy 0.002010 -0.000962 0.000035 0.000697 0.000369 0.000494 2C 1f0 -0.000806 0.000119 -0.000187 -0.000381 0.000460 -0.000224 2C 1f+1 -0.000012 -0.000581 -0.000030 -0.000503 0.000632 -0.000583 2C 1f-1 -0.000246 -0.000355 -0.000307 -0.000652 0.000804 -0.000415 2C 1f+2 -0.000887 0.000366 0.000203 0.000646 -0.000479 0.000480 2C 1f-2 -0.000288 -0.000265 0.000076 0.000109 0.000186 -0.000030 2C 1f+3 -0.000029 -0.000209 -0.000034 -0.000175 0.000184 -0.000152 2C 1f-3 0.000635 -0.000103 -0.000072 -0.000220 0.000114 -0.000192 3C 1s -0.000287 0.002268 -0.000389 0.004250 -0.003254 -0.005530 3C 2s -0.000613 0.005062 -0.000883 0.009431 -0.007206 -0.012220 3C 3s 0.000844 -0.008283 0.000306 -0.015564 0.010368 0.020457 3C 4s 0.002601 -0.012596 0.008657 -0.022954 0.024814 0.026512 3C 5s 0.020615 0.040167 -0.047632 0.022129 -0.007296 0.055070 3C 1pz -0.098862 -0.017487 0.011789 -0.038197 0.009590 0.038383 3C 1px -0.020899 -0.034696 -0.006780 -0.017328 0.014672 0.026919 3C 1py -0.057831 0.047174 -0.012746 0.083157 -0.060934 -0.077787 3C 2pz -0.076681 -0.013400 0.011530 -0.031213 0.009945 0.032758 3C 2px -0.015618 -0.027099 -0.004449 -0.014523 0.013771 0.022915 3C 2py -0.045738 0.036627 -0.014864 0.065495 -0.054923 -0.063054 3C 3pz -0.032272 0.003131 -0.001017 -0.000664 0.003902 0.009347 3C 3px -0.006575 -0.006965 -0.004087 0.002572 0.003657 0.005876 3C 3py -0.026273 0.008850 0.006950 0.027283 -0.019736 -0.038779 3C 1dz2 0.001009 -0.000274 -0.000540 0.000965 -0.000048 -0.000597 3C 1dxz -0.001709 0.000118 0.000749 -0.001686 0.000559 0.001224 3C 1dyz -0.004838 0.002265 -0.000315 0.003109 -0.003018 -0.002803 3C 1dx2y2 0.005264 0.002218 -0.000187 0.002116 -0.000518 -0.002634 3C 1dxy -0.000227 0.001079 -0.000462 0.002355 -0.001425 -0.002078 3C 2dz2 0.003679 -0.001132 -0.001159 -0.000350 0.001028 0.001123 3C 2dxz 0.000166 -0.000098 0.001054 -0.002147 0.001763 0.001719 3C 2dyz -0.005308 0.001643 -0.002369 0.001765 -0.004519 -0.001034 3C 2dx2y2 0.005380 0.002889 -0.000683 0.002798 -0.001433 -0.003419 3C 2dxy 0.000089 0.000139 -0.001680 0.002037 -0.002009 -0.001213 3C 1f0 0.000302 0.000286 -0.000127 0.000244 -0.000236 -0.000175 3C 1f+1 0.000649 -0.000080 -0.000056 0.000007 0.000235 0.000044 3C 1f-1 -0.000968 0.000188 -0.000035 0.000177 -0.000437 -0.000143 3C 1f+2 0.000249 0.000452 -0.000132 0.000140 -0.000307 -0.000188 3C 1f-2 -0.000593 0.000266 -0.000317 0.000756 -0.000742 -0.000526 3C 1f+3 -0.000191 -0.000074 0.000365 -0.000660 0.000446 0.000437 3C 1f-3 0.000062 0.000734 -0.000080 0.000495 -0.000458 -0.000631 4C 1s 0.000258 0.005286 -0.002052 0.008440 -0.000368 0.008363 4C 2s 0.000577 0.011643 -0.004471 0.018672 -0.000928 0.018527 4C 3s -0.001370 -0.019214 0.007546 -0.032186 0.001255 -0.032747 4C 4s 0.001738 -0.029609 0.012620 -0.042433 -0.001876 -0.043532 4C 5s -0.020251 -0.038776 -0.006528 -0.047176 0.009284 -0.002083 4C 1pz -0.039102 0.040563 0.014545 0.052930 -0.046307 0.044778 4C 1px -0.026907 -0.006342 0.003355 0.015874 -0.003466 0.008258 4C 1py 0.072695 0.020604 0.009356 0.040112 -0.058396 0.033340 4C 2pz -0.032253 0.025579 0.005801 0.035252 -0.023323 0.033854 4C 2px -0.021943 -0.003961 0.001667 0.008785 -0.000143 0.006405 4C 2py 0.059223 0.014673 0.002833 0.027204 -0.037718 0.026277 4C 3pz -0.001413 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1f-1 0.000222 0.000356 -0.000310 0.000647 0.000795 0.000403 9C 1f+2 0.000855 -0.000348 0.000204 -0.000619 -0.000465 -0.000438 9C 1f-2 0.000323 0.000261 0.000074 -0.000123 0.000184 0.000021 9C 1f+3 0.000057 0.000216 -0.000041 0.000188 0.000196 0.000162 9C 1f-3 -0.000610 0.000110 -0.000076 0.000236 0.000127 0.000195 10H 1s 0.029443 0.015451 -0.004499 0.009213 -0.014594 0.012343 10H 2s 0.042003 0.021987 -0.006939 0.012109 -0.021419 0.017218 10H 3s 0.017438 0.010573 -0.004777 0.013700 -0.015075 0.026643 10H 1pz 0.003072 -0.001205 -0.000347 -0.002218 0.001414 -0.002140 10H 1px -0.002300 -0.001739 0.000095 -0.001644 0.001965 -0.001488 10H 1py -0.001980 0.000080 -0.000349 -0.000869 0.000890 -0.000778 11H 1s -0.063291 0.011320 0.002209 0.016458 -0.002133 0.013228 11H 2s -0.093514 0.015949 0.003052 0.023541 -0.001507 0.019750 11H 3s -0.041039 -0.000855 0.002784 0.002694 -0.001863 0.010547 11H 1pz -0.004437 -0.000791 0.000054 -0.001075 0.001645 -0.001395 11H 1px -0.002317 0.000789 -0.000348 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0.052188 -0.006185 -0.031988 31O 1pz -0.084881 0.008698 0.012657 0.048717 0.053838 -0.046892 31O 1px -0.015258 0.018660 0.004985 0.046468 0.010843 -0.054885 31O 1py -0.062785 -0.019963 -0.018598 -0.079609 -0.033319 0.083246 31O 2pz -0.072430 0.008426 0.009428 0.040246 0.044426 -0.037984 31O 2px -0.012273 0.015670 0.004438 0.039823 0.011392 -0.047130 31O 2py -0.052240 -0.017015 -0.015268 -0.066060 -0.027024 0.067862 31O 3pz -0.043689 -0.010077 0.016760 0.018089 0.027291 -0.019893 31O 3px -0.005608 0.015316 0.005068 0.025556 0.012412 -0.034006 31O 3py -0.033430 0.002251 -0.016525 -0.031340 -0.010953 0.039265 31O 1dz2 -0.001560 0.000061 -0.000033 0.000254 0.000611 -0.000236 31O 1dxz 0.001218 0.000011 -0.000439 -0.000697 -0.000932 0.000318 31O 1dyz 0.000269 0.000447 -0.000230 -0.000120 -0.000587 -0.000120 31O 1dx2y2 -0.000361 0.000191 0.000122 -0.000128 0.000286 0.000274 31O 1dxy 0.001249 0.000153 0.000515 0.001102 0.000818 -0.000772 31O 2dz2 -0.003755 0.000522 0.000010 0.000557 0.002003 -0.001251 31O 2dxz 0.004230 0.000634 -0.002417 -0.002271 -0.002985 0.000780 31O 2dyz 0.000666 0.000299 0.000271 0.000712 0.000473 -0.001549 31O 2dx2y2 -0.000541 -0.000748 0.000952 0.000774 0.000885 0.000841 31O 2dxy 0.003155 -0.000018 0.002483 0.002980 0.002538 -0.002332 31O 1f0 -0.000181 0.000035 -0.000208 -0.000264 -0.000158 0.000341 31O 1f+1 0.001131 -0.000090 0.000034 -0.000113 -0.000556 0.000199 31O 1f-1 0.000878 0.000035 -0.000038 -0.000222 -0.000260 0.000320 31O 1f+2 -0.000483 0.000074 -0.000021 -0.000427 0.000079 0.000840 31O 1f-2 -0.000207 0.000087 -0.000098 0.000097 0.000161 0.000098 31O 1f+3 -0.000523 -0.000116 0.000206 -0.000018 0.000342 0.000132 31O 1f-3 0.000393 0.000083 0.000123 -0.000157 0.000183 0.000331 32O 1s -0.000156 -0.010116 -0.008497 0.003189 0.000167 0.000040 32O 2s -0.000380 -0.024373 -0.020423 0.007612 0.000404 0.000097 32O 3s 0.000664 0.037845 0.030925 -0.010780 -0.000651 -0.000199 32O 4s 0.000572 0.058370 0.051670 -0.020961 -0.000804 -0.000140 32O 5s 0.001907 0.052531 0.043966 -0.015669 -0.001153 0.000408 32O 1pz 0.000205 0.033458 0.050809 -0.022258 -0.008719 0.000928 32O 1px -0.000764 -0.103280 -0.151423 0.066363 -0.004370 0.000168 32O 1py -0.002414 -0.217196 -0.236218 0.098841 0.001596 0.000303 32O 2pz 0.000273 0.029108 0.043330 -0.018329 -0.007698 0.001872 32O 2px -0.000687 -0.088335 -0.127883 0.054469 -0.003861 0.000399 32O 2py -0.001982 -0.181599 -0.197057 0.081893 0.001319 0.000313 32O 3pz -0.000121 0.025763 0.036787 -0.015882 -0.003625 0.001511 32O 3px -0.000321 -0.073707 -0.105119 0.046329 -0.001982 0.000500 32O 3py -0.001480 -0.128985 -0.144192 0.062173 0.000775 0.000616 32O 1dz2 0.000002 0.000392 0.000442 -0.000232 -0.000293 0.000008 32O 1dxz -0.000006 -0.000488 -0.000591 0.000157 0.000390 -0.000035 32O 1dyz -0.000005 -0.000254 -0.000127 0.000033 -0.000186 -0.000040 32O 1dx2y2 0.000024 0.002008 0.002376 -0.000886 0.000163 -0.000015 32O 1dxy 0.000009 0.000545 0.000176 -0.000018 -0.000107 -0.000025 32O 2dz2 0.000058 0.004716 0.004784 -0.001674 -0.001252 0.000279 32O 2dxz -0.000022 -0.000365 -0.001202 0.000916 0.001631 -0.000375 32O 2dyz 0.000014 0.000036 0.000500 -0.000068 -0.000999 0.000406 32O 2dx2y2 0.000067 0.008182 0.010152 -0.004871 0.000643 -0.000222 32O 2dxy 0.000019 -0.000679 -0.002102 0.000667 -0.000571 0.000086 32O 1f0 0.000007 0.000692 0.000993 -0.000437 -0.000071 0.000045 32O 1f+1 -0.000008 -0.000714 -0.000950 0.000415 -0.000164 0.000019 32O 1f-1 -0.000012 -0.001154 -0.001250 0.000543 -0.000105 0.000076 32O 1f+2 -0.000001 0.000041 -0.000096 0.000066 0.000067 -0.000019 32O 1f-2 -0.000014 -0.000977 -0.001173 0.000504 0.000177 -0.000089 32O 1f+3 0.000015 0.001370 0.001465 -0.000577 -0.000064 0.000016 32O 1f-3 0.000002 -0.000128 -0.000405 0.000196 -0.000091 0.000053 33O 1s -0.000127 -0.003862 -0.001906 -0.007838 -0.000988 -0.005916 33O 2s -0.000305 -0.009477 -0.004586 -0.019084 -0.002497 -0.014417 33O 3s 0.000489 0.017673 0.007045 0.032955 0.005618 0.024750 33O 4s 0.000474 0.009800 0.009736 0.030525 0.001362 0.024782 33O 5s -0.001269 0.035374 0.022719 0.058207 -0.002518 0.035382 33O 1pz 0.055330 0.055565 0.005928 0.062882 0.074411 0.085586 33O 1px 0.033255 0.011839 0.030088 0.027980 0.006651 0.042327 33O 1py -0.081949 0.037393 0.010482 0.050268 0.021197 0.066466 33O 2pz 0.046347 0.046437 0.005329 0.051877 0.060997 0.069631 33O 2px 0.028307 0.011361 0.023661 0.023957 0.008245 0.036800 33O 2py -0.069779 0.031634 0.008201 0.042137 0.018052 0.055251 33O 3pz 0.029512 0.018165 -0.001403 0.018941 0.036707 0.040307 33O 3px 0.018524 0.007019 0.018686 0.023949 0.012244 0.028097 33O 3py -0.040784 0.015196 0.001399 0.019095 0.007746 0.033006 33O 1dz2 0.001175 0.000230 0.000119 -0.000055 0.000624 0.000252 33O 1dxz -0.000482 -0.000994 0.000363 -0.000638 -0.001439 -0.000647 33O 1dyz -0.001085 -0.000163 0.000017 -0.000544 -0.000466 -0.000472 33O 1dx2y2 -0.000512 0.000193 -0.000356 0.000285 0.000643 -0.000001 33O 1dxy 0.001536 -0.000527 -0.000085 -0.000454 -0.000295 -0.000633 33O 2dz2 0.002503 -0.000052 0.000620 -0.000339 0.000441 0.000353 33O 2dxz -0.001859 -0.001918 0.000488 -0.001355 -0.003972 -0.001431 33O 2dyz -0.002733 -0.001389 0.000230 -0.001438 -0.003212 -0.002308 33O 2dx2y2 -0.002011 0.000745 -0.000732 0.000406 0.001224 -0.000527 33O 2dxy 0.004538 -0.001049 -0.000383 -0.000977 -0.001140 -0.001972 33O 1f0 0.000489 -0.000047 0.000241 0.000183 -0.000038 0.000358 33O 1f+1 -0.000879 -0.000208 -0.000036 -0.000188 -0.000399 -0.000390 33O 1f-1 -0.000151 0.000088 0.000182 0.000417 0.000169 0.000844 33O 1f+2 0.000112 0.000188 -0.000292 -0.000193 0.000136 -0.000476 33O 1f-2 0.000994 -0.000052 -0.000029 -0.000088 0.000513 -0.000078 33O 1f+3 -0.000136 0.000082 -0.000103 -0.000041 0.000288 -0.000138 33O 1f-3 0.000867 -0.000140 0.000105 -0.000008 0.000095 -0.000116 34O 1s -0.000027 -0.003536 0.002314 -0.007919 -0.000824 0.005942 34O 2s -0.000072 -0.008713 0.005554 -0.019280 -0.002081 0.014483 34O 3s 0.000271 0.016779 -0.008277 0.033261 0.004643 -0.024899 34O 4s -0.000498 0.006889 -0.013257 0.030680 0.001388 -0.024678 34O 5s -0.002889 0.033078 -0.024302 0.059926 -0.003915 -0.034124 34O 1pz -0.083705 0.036488 -0.020738 0.045231 0.047388 -0.060695 34O 1px -0.012744 0.023026 0.024068 0.010324 0.031774 -0.011660 34O 1py -0.061682 -0.058111 0.014083 -0.067390 -0.030924 0.097368 34O 2pz -0.071086 0.031592 -0.016931 0.038061 0.040473 -0.050657 34O 2px -0.011516 0.017980 0.018063 0.007886 0.024205 -0.007317 34O 2py -0.051762 -0.048779 0.011503 -0.056354 -0.026019 0.080512 34O 3pz -0.041402 0.012879 -0.010146 0.018398 0.028524 -0.031084 34O 3px -0.006984 -0.000511 0.010897 -0.008417 0.009359 0.002555 34O 3py -0.034076 -0.024429 0.003217 -0.025415 -0.012843 0.049185 34O 1dz2 0.000264 -0.000533 -0.000293 -0.000133 -0.000398 0.000174 34O 1dxz -0.001830 0.000209 -0.000214 -0.000042 0.000568 -0.000136 34O 1dyz 0.000325 0.000504 -0.000011 0.000667 0.000228 -0.000751 34O 1dx2y2 -0.000493 0.000825 0.000578 0.000643 0.001340 -0.000449 34O 1dxy -0.001291 -0.000637 0.000010 -0.000078 -0.000230 0.000479 34O 2dz2 0.001719 -0.000487 -0.000286 -0.000102 -0.000723 -0.000440 34O 2dxz -0.005116 0.000070 -0.000843 -0.000081 0.001343 -0.000534 34O 2dyz 0.000695 0.001863 0.000188 0.001596 0.002324 -0.003042 34O 2dx2y2 -0.000895 0.002269 0.000831 0.001343 0.003509 -0.000987 34O 2dxy -0.003434 -0.000534 0.000555 -0.000136 0.000190 0.000915 34O 1f0 0.000809 -0.000084 0.000199 -0.000262 -0.000488 0.000617 34O 1f+1 0.000205 -0.000164 -0.000159 -0.000014 -0.000166 -0.000027 34O 1f-1 0.000253 0.000029 -0.000050 0.000045 -0.000055 -0.000031 34O 1f+2 -0.001003 -0.000045 -0.000140 -0.000037 0.000023 0.000161 34O 1f-2 0.000464 -0.000007 0.000259 -0.000304 -0.000165 0.000512 34O 1f+3 0.000496 -0.000142 -0.000305 0.000236 -0.000406 -0.000605 34O 1f-3 0.000761 0.000253 -0.000006 0.000188 -0.000231 -0.000445 35O 1s -0.000090 -0.006428 -0.001445 -0.006692 -0.000858 -0.005824 35O 2s -0.000232 -0.015627 -0.003510 -0.016347 -0.002199 -0.014196 35O 3s 0.000560 0.026875 0.006052 0.028950 0.005334 0.024391 35O 4s -0.000519 0.024532 0.004065 0.023386 0.000065 0.024621 35O 5s -0.000654 0.052646 0.019476 0.052964 -0.004122 0.031039 35O 1pz 0.054955 0.026459 -0.019371 0.088404 0.063104 0.094494 35O 1px 0.035776 -0.006322 -0.002740 0.002741 0.033266 -0.002231 35O 1py -0.082957 0.018945 -0.010888 0.052481 0.023707 0.053857 35O 2pz 0.045982 0.023203 -0.015180 0.073556 0.053376 0.078127 35O 2px 0.029782 -0.004982 -0.001386 0.000880 0.024851 -0.004139 35O 2py -0.070595 0.016032 -0.009143 0.043895 0.019150 0.043940 35O 3pz 0.030579 0.002087 -0.018509 0.040168 0.035119 0.048574 35O 3px 0.017772 -0.010787 0.000914 -0.007466 0.010696 -0.008954 35O 3py -0.041665 0.002478 -0.004081 0.016741 0.005493 0.023652 35O 1dz2 -0.000002 -0.000198 0.000373 -0.000854 -0.000810 -0.000548 35O 1dxz 0.001111 -0.000086 -0.000165 0.000590 0.000844 0.000552 35O 1dyz 0.000340 -0.000438 0.000028 -0.000385 -0.000207 -0.000379 35O 1dx2y2 0.001498 -0.000019 -0.000337 0.000385 0.001117 0.000123 35O 1dxy -0.001476 -0.000025 -0.000350 0.000603 0.000769 0.000279 35O 2dz2 -0.000465 0.000121 0.002068 -0.002365 -0.003117 -0.001497 35O 2dxz 0.002675 0.000495 -0.000371 0.000819 0.001923 0.001809 35O 2dyz 0.001491 -0.000334 0.001069 -0.001923 -0.002432 -0.002219 35O 2dx2y2 0.003622 -0.000636 -0.001334 0.001492 0.002639 -0.000154 35O 2dxy -0.004313 0.000103 -0.000789 0.001081 0.001000 0.000061 35O 1f0 -0.000423 -0.000052 -0.000130 -0.000171 -0.000164 -0.000346 35O 1f+1 0.000023 -0.000110 0.000020 0.000157 -0.000289 0.000292 35O 1f-1 0.000474 -0.000100 -0.000223 0.000286 0.000382 0.000598 35O 1f+2 0.000543 0.000123 0.000156 -0.000049 0.000114 -0.000018 35O 1f-2 0.000385 -0.000041 -0.000025 0.000425 0.000026 0.000650 35O 1f+3 -0.001259 0.000016 0.000049 0.000158 -0.000456 0.000386 35O 1f-3 0.000433 -0.000092 0.000040 -0.000160 -0.000231 -0.000062 84 85 86 87 88 89 -0.31539 -0.31456 -0.31026 -0.30858 -0.29925 -0.29237 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000272 -0.000025 -0.000081 -0.001425 -0.005365 0.000110 0Cu 2s -0.000900 0.000065 0.000247 0.004406 0.017063 -0.000361 0Cu 3s 0.001996 -0.000223 -0.000638 -0.011169 -0.041014 0.000819 0Cu 4s 0.002363 -0.000054 -0.000566 -0.010614 -0.043713 0.001016 0Cu 5s -0.014689 -0.000649 0.001978 0.053395 0.191634 -0.004791 0Cu 6s 0.007072 0.000590 0.000559 -0.007417 -0.108398 0.005091 0Cu 1pz -0.002179 0.000081 -0.009023 0.000258 0.000413 -0.000019 0Cu 1px 0.004559 -0.000047 -0.003097 -0.001071 -0.002099 -0.000087 0Cu 1py -0.012755 -0.000075 0.000066 -0.009928 -0.003885 0.000221 0Cu 2pz 0.006020 -0.000218 0.024763 -0.000727 -0.000984 0.000053 0Cu 2px -0.012617 0.000131 0.008495 0.002958 0.005308 0.000259 0Cu 2py 0.035238 0.000207 -0.000161 0.027248 0.010671 -0.000605 0Cu 3pz 0.000611 -0.000070 0.004310 0.000085 -0.001455 -0.000008 0Cu 3px -0.001081 0.000011 0.001534 0.000287 0.004832 -0.000147 0Cu 3py 0.003838 0.000026 -0.000212 0.004808 0.001840 -0.000131 0Cu 1dz2 -0.043571 -0.302634 -0.174768 -0.046952 0.052120 0.060286 0Cu 1dxz 0.025133 -0.144398 0.276011 -0.001277 0.071489 -0.007759 0Cu 1dyz -0.102847 0.160936 0.076166 -0.102023 0.013035 0.172331 0Cu 1dx2y2 -0.075023 -0.220613 0.109234 -0.039935 -0.106973 0.027296 0Cu 1dxy 0.322371 -0.020154 0.013764 0.321074 -0.022368 0.069274 0Cu 2dz2 -0.024953 -0.171242 -0.099050 -0.026769 0.030049 0.035488 0Cu 2dxz 0.014141 -0.081709 0.156473 -0.000902 0.041118 -0.004630 0Cu 2dyz -0.058601 0.091415 0.043426 -0.057791 0.007669 0.101158 0Cu 2dx2y2 -0.042511 -0.124874 0.061942 -0.022366 -0.061536 0.015910 0Cu 2dxy 0.183662 -0.011272 0.007883 0.181980 -0.013083 0.040669 0Cu 3dz2 -0.015728 -0.097037 -0.063622 -0.016547 0.018820 0.026266 0Cu 3dxz 0.009560 -0.046904 0.101416 0.000138 0.025717 -0.003460 0Cu 3dyz -0.038229 0.053915 0.028764 -0.037280 0.004727 0.073509 0Cu 3dx2y2 -0.027626 -0.071279 0.040395 -0.015503 -0.038423 0.011332 0Cu 3dxy 0.118041 -0.005724 0.005368 0.117582 -0.007629 0.029400 0Cu 4pz -0.011353 0.000375 -0.054476 0.000535 0.011087 -0.000478 0Cu 4px 0.021621 -0.000093 -0.019060 -0.008101 -0.039802 0.000816 0Cu 4py -0.072586 -0.000638 0.002406 -0.061537 -0.027139 0.001493 0Cu 4dz2 -0.001030 -0.010747 -0.014850 -0.000727 0.004642 -0.003734 0Cu 4dxz 0.003998 -0.004833 0.021618 0.007178 0.010663 -0.001151 0Cu 4dyz -0.004791 0.001560 0.003431 -0.005885 0.000675 -0.008952 0Cu 4dx2y2 -0.010366 -0.006759 0.008744 -0.014609 -0.018037 -0.000703 0Cu 4dxy 0.007416 -0.001486 -0.000047 0.016577 -0.009981 -0.004020 0Cu 1f0 -0.000415 0.000092 -0.000131 -0.000126 0.000374 0.000212 0Cu 1f+1 -0.000039 -0.000087 -0.000440 0.000033 -0.000358 -0.000286 0Cu 1f-1 -0.000561 -0.000061 -0.000185 -0.000149 -0.000158 0.000353 0Cu 1f+2 -0.000249 -0.000047 0.000447 0.000212 -0.000624 0.000243 0Cu 1f-2 -0.000322 0.000000 0.000144 -0.000240 -0.000291 -0.000676 0Cu 1f+3 0.000024 0.000123 -0.000238 0.000402 -0.000659 0.000074 0Cu 1f-3 0.000285 0.000047 -0.000043 -0.000322 -0.000322 0.000430 1Cu 1s -0.000283 -0.000028 -0.000065 -0.001422 0.005354 -0.000166 1Cu 2s 0.000935 0.000074 0.000195 0.004396 -0.017029 0.000536 1Cu 3s -0.002083 -0.000243 -0.000516 -0.011144 0.040927 -0.001260 1Cu 4s -0.002446 -0.000079 -0.000431 -0.010592 0.043638 -0.001437 1Cu 5s 0.015108 -0.000550 0.001433 0.053284 -0.191428 0.006708 1Cu 6s -0.007113 0.000564 0.001180 -0.007429 0.108351 -0.005582 1Cu 1pz -0.002199 -0.000122 0.009096 -0.000257 0.000368 -0.000072 1Cu 1px 0.004562 0.000020 0.003115 0.001072 -0.002050 0.000189 1Cu 1py -0.012717 0.000106 -0.000095 0.009972 -0.003865 0.000188 1Cu 2pz 0.006075 0.000332 -0.024966 0.000723 -0.000859 0.000202 1Cu 2px -0.012623 -0.000058 -0.008545 -0.002961 0.005172 -0.000502 1Cu 2py 0.035133 -0.000295 0.000242 -0.027372 0.010616 -0.000517 1Cu 3pz 0.000615 0.000085 -0.004323 -0.000070 -0.001438 0.000005 1Cu 3px -0.001086 -0.000003 -0.001526 -0.000281 0.004820 -0.000237 1Cu 3py 0.003814 -0.000035 0.000229 -0.004817 0.001833 -0.000087 1Cu 1dz2 0.038793 -0.301634 -0.176059 -0.047257 -0.051251 -0.061216 1Cu 1dxz -0.024923 -0.146210 0.278071 -0.001068 -0.073123 0.004501 1Cu 1dyz 0.096408 0.161579 0.076203 -0.102985 -0.012087 -0.172807 1Cu 1dx2y2 0.073800 -0.221576 0.110131 -0.040763 0.107404 -0.025771 1Cu 1dxy -0.324170 -0.019051 0.014612 0.322242 0.022540 -0.067651 1Cu 2dz2 0.022191 -0.170672 -0.099791 -0.026948 -0.029552 -0.036014 1Cu 2dxz -0.014012 -0.082741 0.157646 -0.000778 -0.042041 0.002780 1Cu 2dyz 0.054823 0.091777 0.043446 -0.058355 -0.007110 -0.101424 1Cu 2dx2y2 0.041811 -0.125421 0.062456 -0.022841 0.061783 -0.015055 1Cu 2dxy -0.184733 -0.010645 0.008366 0.182643 0.013187 -0.039729 1Cu 3dz2 0.013751 -0.096668 -0.064075 -0.016650 -0.018492 -0.026663 1Cu 3dxz -0.009401 -0.047551 0.102133 0.000182 -0.026315 0.002275 1Cu 3dyz 0.035132 0.054132 0.028788 -0.037678 -0.004357 -0.073667 1Cu 3dx2y2 0.027110 -0.071629 0.040719 -0.015809 0.038587 -0.010750 1Cu 3dxy -0.118965 -0.005329 0.005651 0.117968 0.007703 -0.028903 1Cu 4pz -0.011489 -0.000633 0.054829 -0.000649 0.010884 -0.000773 1Cu 4px 0.021674 -0.000060 0.019040 0.008046 -0.039586 0.002217 1Cu 4py -0.072316 0.000823 -0.002591 0.061739 -0.027079 0.001127 1Cu 4dz2 0.001240 -0.010650 -0.014905 -0.000756 -0.004352 0.003959 1Cu 4dxz -0.004035 -0.004906 0.021614 0.007332 -0.011060 0.001073 1Cu 4dyz 0.005304 0.001609 0.003562 -0.006023 -0.000255 0.008870 1Cu 4dx2y2 0.010295 -0.006878 0.008962 -0.014734 0.018108 0.000595 1Cu 4dxy -0.007130 -0.001479 0.000063 0.016572 0.010381 0.004487 1Cu 1f0 -0.000416 -0.000089 0.000131 0.000130 0.000371 0.000234 1Cu 1f+1 -0.000049 0.000088 0.000437 -0.000031 -0.000359 -0.000286 1Cu 1f-1 -0.000551 0.000060 0.000189 0.000153 -0.000160 0.000358 1Cu 1f+2 -0.000250 0.000049 -0.000452 -0.000212 -0.000628 0.000247 1Cu 1f-2 -0.000335 0.000000 -0.000143 0.000237 -0.000289 -0.000669 1Cu 1f+3 0.000025 -0.000123 0.000238 -0.000401 -0.000661 0.000065 1Cu 1f-3 0.000293 -0.000048 0.000042 0.000323 -0.000325 0.000421 2C 1s -0.003299 -0.000415 -0.000246 -0.000211 -0.000840 -0.000010 2C 2s -0.007307 -0.000921 -0.000545 -0.000479 -0.001862 -0.000028 2C 3s 0.011026 0.001387 0.000796 0.000527 0.002887 -0.000205 2C 4s 0.022466 0.002635 0.001938 0.002777 0.005526 0.001240 2C 5s -0.002320 0.023592 0.003026 -0.006158 0.002168 0.003220 2C 1pz 0.060595 0.021708 -0.007372 -0.002830 0.002346 -0.009017 2C 1px 0.011735 0.013325 0.032548 0.020607 0.031465 0.027248 2C 1py 0.011736 -0.029326 0.008088 0.006126 0.008882 0.005740 2C 2pz 0.053076 0.017881 -0.005592 -0.001987 0.001509 -0.007260 2C 2px 0.010276 0.010593 0.026168 0.017555 0.027862 0.023415 2C 2py 0.010672 -0.022641 0.006854 0.005616 0.008059 0.005322 2C 3pz 0.019988 0.013438 -0.003076 0.003155 0.001446 -0.002778 2C 3px 0.004565 0.006619 0.012916 -0.004984 0.008874 0.010271 2C 3py 0.003997 -0.008282 0.003643 -0.001621 0.001792 0.002765 2C 1dz2 0.000732 -0.001579 0.000508 0.000327 0.000393 0.000318 2C 1dxz -0.000040 -0.001761 -0.000868 -0.000434 -0.000549 -0.000671 2C 1dyz 0.002999 0.001940 0.000718 0.000666 0.001129 0.000534 2C 1dx2y2 -0.000813 0.000064 0.000655 0.000601 0.000538 0.000668 2C 1dxy 0.001221 0.001091 -0.001806 -0.001497 -0.001402 -0.001632 2C 2dz2 0.000281 -0.002718 0.001753 0.001308 0.000581 0.000773 2C 2dxz 0.000119 -0.001738 -0.002771 -0.001850 -0.001254 -0.001162 2C 2dyz 0.003763 0.002347 0.000446 0.000830 0.000809 0.000229 2C 2dx2y2 -0.002013 -0.001606 0.000122 0.000135 -0.000071 0.000094 2C 2dxy 0.000930 0.000451 -0.002801 -0.002000 -0.001644 -0.001114 2C 1f0 -0.000071 -0.000503 0.000628 0.000303 0.000261 0.000249 2C 1f+1 0.000450 -0.000097 -0.000587 -0.000230 -0.000213 -0.000265 2C 1f-1 0.000496 -0.000026 0.000170 0.000291 0.000193 0.000177 2C 1f+2 -0.000743 -0.000559 -0.000202 -0.000132 -0.000150 0.000007 2C 1f-2 0.000067 -0.000119 -0.000582 -0.000452 -0.000287 -0.000312 2C 1f+3 0.000144 0.000016 -0.000039 -0.000168 0.000064 -0.000006 2C 1f-3 0.000313 0.000339 0.000238 0.000162 0.000275 0.000192 3C 1s 0.004026 0.000344 0.000261 -0.000228 0.000979 -0.000111 3C 2s 0.008933 0.000757 0.000577 -0.000514 0.002169 -0.000247 3C 3s -0.013535 -0.001013 -0.000884 0.000589 -0.003619 0.000184 3C 4s -0.027476 -0.002854 -0.001469 0.002468 -0.004596 0.001402 3C 5s 0.004131 -0.022592 -0.011731 -0.006235 -0.009106 0.006906 3C 1pz -0.042757 0.030819 -0.007355 0.011558 -0.016236 0.009608 3C 1px -0.029095 0.004536 0.021166 -0.027689 0.022226 -0.028297 3C 1py 0.054297 0.023446 0.008082 -0.009161 0.016115 -0.006681 3C 2pz -0.037353 0.023663 -0.006760 0.009350 -0.014000 0.008657 3C 2px -0.025459 0.002913 0.017594 -0.021855 0.019915 -0.023924 3C 2py 0.048971 0.019151 0.006840 -0.007918 0.013311 -0.006124 3C 3pz -0.009870 0.008649 0.001557 0.005701 -0.003999 0.004121 3C 3px -0.006631 0.000685 -0.002963 -0.010365 0.006931 -0.009855 3C 3py 0.019813 0.014530 0.004487 -0.001273 0.006897 -0.003412 3C 1dz2 0.000624 -0.000843 0.001095 -0.001128 0.001141 -0.001162 3C 1dxz -0.000974 0.000410 -0.001382 0.001318 -0.001400 0.001386 3C 1dyz 0.001583 0.002303 -0.000113 0.000145 0.000081 0.000238 3C 1dx2y2 0.003006 -0.002129 -0.000789 0.000836 -0.000261 0.000902 3C 1dxy 0.001624 0.000169 0.000330 -0.000519 0.000480 -0.000367 3C 2dz2 0.000729 -0.002529 0.001128 -0.001405 0.000869 -0.000612 3C 2dxz -0.001422 -0.000802 -0.001741 0.001899 -0.001197 0.000833 3C 2dyz 0.002500 0.002473 -0.000757 0.000819 -0.000536 0.000356 3C 2dx2y2 0.004357 -0.002072 -0.001287 0.001656 -0.000322 0.000700 3C 2dxy 0.002021 0.000017 0.001769 -0.002883 0.001030 -0.001191 3C 1f0 0.000396 -0.000099 -0.000010 0.000131 -0.000098 0.000091 3C 1f+1 0.000022 -0.000360 0.000059 -0.000217 0.000161 -0.000143 3C 1f-1 -0.000031 0.000634 -0.000209 0.000177 -0.000125 0.000150 3C 1f+2 0.000440 -0.000029 -0.000330 0.000264 -0.000071 0.000117 3C 1f-2 0.000515 0.000340 0.000399 -0.000413 0.000310 -0.000323 3C 1f+3 -0.000589 0.000101 -0.000305 0.000624 -0.000264 0.000191 3C 1f-3 0.000686 -0.000117 -0.000375 0.000475 -0.000144 0.000274 4C 1s -0.000704 -0.000455 -0.000384 0.000480 -0.000833 0.000111 4C 2s -0.001623 -0.001012 -0.000858 0.001088 -0.001850 0.000237 4C 3s 0.002574 0.001775 0.002070 -0.002405 0.003950 0.000795 4C 4s -0.000297 0.002809 -0.000974 -0.001058 0.000514 -0.007695 4C 5s -0.004121 -0.007566 0.000687 0.004632 -0.001131 -0.003657 4C 1pz -0.056052 -0.031370 -0.002421 -0.005513 -0.022198 -0.011904 4C 1px -0.022322 -0.019736 0.002020 0.004002 0.038776 0.037511 4C 1py -0.006087 0.046909 -0.000578 -0.002759 0.008337 0.006638 4C 2pz -0.036466 -0.025868 -0.002537 -0.001838 -0.015850 -0.003817 4C 2px -0.013865 -0.016276 0.002342 0.003685 0.025755 0.008580 4C 2py 0.000384 0.039564 -0.000360 -0.000843 0.005694 0.000406 4C 3pz -0.018963 0.001625 0.003885 -0.003670 0.002283 0.009965 4C 3px -0.002722 -0.006219 -0.005819 0.001122 -0.016068 -0.027341 4C 3py -0.006624 0.029556 -0.000219 -0.001194 -0.003693 -0.005275 4C 1dz2 0.003393 -0.001608 -0.001365 -0.003096 -0.003393 -0.004045 4C 1dxz 0.001796 -0.000741 0.003355 0.005655 0.007932 0.007022 4C 1dyz 0.004488 0.001557 -0.000970 0.001903 0.000814 -0.000221 4C 1dx2y2 -0.005727 -0.001986 -0.001703 0.002260 -0.001085 0.000228 4C 1dxy -0.001714 -0.000063 0.005668 -0.001184 0.005453 0.005473 4C 2dz2 0.006761 -0.002193 -0.001718 -0.005671 -0.005247 -0.003992 4C 2dxz 0.004317 -0.001288 0.004496 0.009050 0.013104 0.006875 4C 2dyz 0.004169 0.001855 -0.002132 0.003547 0.000804 -0.000567 4C 2dx2y2 -0.007676 -0.001971 -0.003521 0.004492 -0.001907 -0.000191 4C 2dxy -0.003223 0.000352 0.009345 -0.003470 0.007930 0.004538 4C 1f0 0.001193 0.000525 -0.001684 -0.002358 -0.002317 -0.002392 4C 1f+1 0.000991 0.000771 0.001850 0.002615 0.002890 0.002665 4C 1f-1 0.000255 -0.000093 -0.001167 0.000067 -0.001151 -0.000887 4C 1f+2 -0.000804 -0.000048 0.000941 0.001145 0.000882 0.001204 4C 1f-2 -0.000949 -0.000693 0.003327 0.001555 0.003489 0.003259 4C 1f+3 0.000058 0.000855 0.002873 0.000472 0.002171 0.002320 4C 1f-3 0.000092 -0.000909 0.000599 0.000037 -0.000058 0.000400 5C 1s 0.000924 0.000437 0.000435 0.000536 0.000978 0.000041 5C 2s 0.002137 0.000972 0.000962 0.001188 0.002181 0.000077 5C 3s -0.003610 -0.001512 -0.002074 -0.002852 -0.004093 0.000247 5C 4s 0.000877 -0.003887 -0.000424 0.000131 -0.003214 -0.001999 5C 5s -0.004871 0.006764 0.003797 0.001677 0.001221 -0.003753 5C 1pz 0.054348 -0.048279 -0.000180 -0.000508 -0.004380 0.012044 5C 1px 0.019685 -0.008312 0.002315 -0.008015 0.043380 -0.039849 5C 1py -0.041511 -0.034766 -0.001649 0.003689 0.002953 -0.006704 5C 2pz 0.035724 -0.040969 -0.000290 0.001583 -0.002210 0.003349 5C 2px 0.012051 -0.006946 0.002945 -0.005036 0.029731 -0.011428 5C 2py -0.020837 -0.028232 -0.001379 0.000397 0.001834 -0.001643 5C 3pz 0.013865 -0.029541 -0.004526 -0.005339 0.004936 -0.007785 5C 3px 0.006988 -0.009344 -0.003374 0.001917 -0.017513 0.028554 5C 3py -0.021272 0.000746 0.005307 0.005640 -0.003025 0.003216 5C 1dz2 -0.000309 -0.002222 0.000637 0.003199 -0.002774 0.002722 5C 1dxz -0.004842 -0.001066 -0.001992 -0.004712 0.002693 -0.003770 5C 1dyz 0.001894 0.001386 0.001861 -0.002101 0.003775 -0.003530 5C 1dx2y2 0.007358 -0.001137 0.002415 -0.003179 0.006082 -0.004805 5C 1dxy 0.005334 0.000375 -0.005667 0.001955 -0.005536 0.007065 5C 2dz2 -0.003847 -0.002433 0.001647 0.005254 -0.005231 0.002732 5C 2dxz -0.008135 -0.000513 -0.004548 -0.008034 0.003781 -0.003436 5C 2dyz 0.001745 0.002012 0.002961 -0.003023 0.006166 -0.003409 5C 2dx2y2 0.009632 -0.002065 0.003727 -0.004455 0.010073 -0.004879 5C 2dxy 0.006933 0.000282 -0.010132 0.001962 -0.008685 0.007555 5C 1f0 -0.000530 0.000456 0.000130 0.001401 -0.000712 0.000887 5C 1f+1 -0.001337 0.001057 -0.000499 -0.000786 -0.000150 -0.000271 5C 1f-1 -0.000208 0.000056 0.000483 -0.001645 0.001547 -0.001529 5C 1f+2 0.000074 -0.000907 0.001638 -0.002881 0.002779 -0.003064 5C 1f-2 0.001094 -0.000045 -0.000407 0.001479 -0.001761 0.001524 5C 1f+3 -0.001163 -0.000266 0.002769 -0.001501 0.002274 -0.002760 5C 1f-3 -0.000031 0.000840 0.002523 -0.002575 0.003078 -0.003351 6C 1s -0.001198 0.000433 0.000409 0.000560 -0.000926 -0.000003 6C 2s -0.002744 0.000962 0.000905 0.001240 -0.002065 0.000008 6C 3s 0.004661 -0.001473 -0.002004 -0.002898 0.003852 -0.000462 6C 4s 0.000667 -0.003929 -0.000123 -0.000211 0.003171 0.002077 6C 5s 0.005137 0.006800 0.003909 0.001835 -0.000248 0.004267 6C 1pz 0.055432 0.048191 0.000139 0.000384 -0.004311 0.012285 6C 1px 0.020269 0.007997 -0.002180 0.007809 0.043402 -0.040233 6C 1py -0.042867 0.035093 0.001378 -0.003468 0.003184 -0.007204 6C 2pz 0.036548 0.040937 0.000210 -0.001701 -0.002249 0.003404 6C 2px 0.012607 0.006738 -0.002805 0.004978 0.029734 -0.011625 6C 2py -0.021818 0.028426 0.001227 -0.000248 0.002153 -0.001759 6C 3pz 0.013308 0.029479 0.004429 0.005389 0.004707 -0.007798 6C 3px 0.006834 0.009197 0.003169 -0.001608 -0.017359 0.028007 6C 3py -0.020450 -0.000596 -0.005192 -0.005978 -0.002752 0.003400 6C 1dz2 0.000389 -0.002229 0.000656 0.003164 0.002745 -0.002735 6C 1dxz 0.005039 -0.001098 -0.001974 -0.004721 -0.002720 0.003848 6C 1dyz -0.002020 0.001406 0.001817 -0.002078 -0.003753 0.003525 6C 1dx2y2 -0.007682 -0.001099 0.002392 -0.003118 -0.006057 0.004811 6C 1dxy -0.005543 0.000388 -0.005666 0.001959 0.005576 -0.007065 6C 2dz2 0.004013 -0.002430 0.001657 0.005209 0.005145 -0.002748 6C 2dxz 0.008432 -0.000580 -0.004562 -0.008057 -0.003840 0.003492 6C 2dyz -0.001980 0.002039 0.002863 -0.002947 -0.006122 0.003357 6C 2dx2y2 -0.010192 -0.002016 0.003698 -0.004372 -0.009985 0.004915 6C 2dxy -0.007276 0.000290 -0.010103 0.002001 0.008744 -0.007444 6C 1f0 -0.000547 -0.000459 -0.000128 -0.001389 -0.000703 0.000890 6C 1f+1 -0.001350 -0.001049 0.000500 0.000789 -0.000146 -0.000289 6C 1f-1 -0.000210 -0.000055 -0.000477 0.001634 0.001540 -0.001529 6C 1f+2 0.000075 0.000916 -0.001632 0.002869 0.002786 -0.003065 6C 1f-2 0.001104 0.000045 0.000399 -0.001471 -0.001761 0.001539 6C 1f+3 -0.001176 0.000279 -0.002756 0.001486 0.002276 -0.002749 6C 1f-3 -0.000023 -0.000842 -0.002522 0.002569 0.003085 -0.003354 7C 1s 0.000988 -0.000461 -0.000338 0.000517 0.000783 -0.000096 7C 2s 0.002251 -0.001024 -0.000760 0.001166 0.001739 -0.000204 7C 3s -0.003663 0.001809 0.001954 -0.002480 -0.003705 -0.000885 7C 4s -0.001366 0.002792 -0.001504 -0.001548 -0.000648 0.007673 7C 5s 0.003735 -0.007553 0.000135 0.004502 0.001651 0.005332 7C 1pz -0.057278 0.031203 0.002707 0.005672 -0.022045 -0.011662 7C 1px -0.022775 0.019960 -0.001875 -0.003779 0.038735 0.037665 7C 1py -0.007329 -0.047176 0.001043 0.002696 0.008650 0.007018 7C 2pz -0.037499 0.025824 0.002588 0.001896 -0.015676 -0.003713 7C 2px -0.014172 0.016457 -0.002233 -0.003706 0.025791 0.008720 7C 2py -0.000621 -0.039742 0.000597 0.000725 0.006005 0.000592 7C 3pz -0.018046 -0.001813 -0.004174 0.003883 0.003265 0.011127 7C 3px -0.002701 0.006414 0.005758 -0.000991 -0.016026 -0.026889 7C 3py -0.006142 -0.029603 0.000466 0.001074 -0.003212 -0.004426 7C 1dz2 -0.003677 -0.001622 -0.001322 -0.003098 0.003445 0.004182 7C 1dxz -0.001930 -0.000757 0.003358 0.005595 -0.007873 -0.007111 7C 1dyz -0.004677 0.001551 -0.000951 0.001921 -0.000769 0.000138 7C 1dx2y2 0.006015 -0.001978 -0.001735 0.002258 0.001054 -0.000399 7C 1dxy 0.001773 -0.000064 0.005636 -0.001186 -0.005499 -0.005288 7C 2dz2 -0.007210 -0.002201 -0.001725 -0.005762 0.005368 0.004237 7C 2dxz -0.004572 -0.001276 0.004452 0.008951 -0.012983 -0.007028 7C 2dyz -0.004505 0.001830 -0.002193 0.003488 -0.000755 0.000405 7C 2dx2y2 0.008166 -0.001981 -0.003527 0.004552 0.001809 -0.000117 7C 2dxy 0.003301 0.000400 0.009301 -0.003429 -0.008060 -0.004239 7C 1f0 0.001214 -0.000513 0.001680 0.002343 -0.002333 -0.002451 7C 1f+1 0.000987 -0.000780 -0.001850 -0.002614 0.002883 0.002697 7C 1f-1 0.000251 0.000087 0.001161 -0.000075 -0.001159 -0.000866 7C 1f+2 -0.000813 0.000036 -0.000915 -0.001130 0.000881 0.001226 7C 1f-2 -0.000966 0.000698 -0.003316 -0.001540 0.003496 0.003234 7C 1f+3 0.000051 -0.000862 -0.002848 -0.000463 0.002179 0.002262 7C 1f-3 0.000112 0.000912 -0.000630 -0.000036 -0.000056 0.000384 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33O 2dxy -0.003141 0.003132 -0.002466 0.000572 0.001253 0.002060 33O 1f0 -0.000205 -0.000117 -0.000103 0.000542 -0.000366 -0.000451 33O 1f+1 0.000287 -0.000611 0.000372 -0.000070 -0.000361 -0.000336 33O 1f-1 0.000453 -0.000215 0.000353 0.000296 -0.000524 -0.000809 33O 1f+2 -0.000002 -0.000190 -0.000359 -0.000277 0.000748 0.000902 33O 1f-2 -0.000136 0.000466 -0.000108 0.000389 -0.000070 -0.000091 33O 1f+3 0.000101 -0.000040 0.000003 0.000006 0.000157 0.000180 33O 1f-3 -0.000370 0.000605 0.000047 0.000401 -0.000376 -0.000272 34O 1s 0.002403 -0.000306 0.000819 -0.002147 -0.004725 0.004864 34O 2s 0.005915 -0.000747 0.001943 -0.005132 -0.011323 0.011622 34O 3s -0.011070 0.001283 -0.002802 0.007611 0.017022 -0.016938 34O 4s -0.008690 0.001210 -0.004267 0.012033 0.026859 -0.031890 34O 5s -0.005704 0.005971 -0.016376 0.020910 0.049163 -0.006648 34O 1pz -0.030156 0.037756 0.010091 0.095568 0.070890 -0.084269 34O 1px -0.017930 0.005383 0.040248 -0.039667 -0.089910 0.090183 34O 1py 0.085338 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0.000911 -0.000772 0.001547 34O 2dxy 0.001684 0.002281 0.002348 -0.000306 -0.000115 0.000374 34O 1f0 0.000028 -0.000551 -0.000165 -0.000392 -0.000271 0.000497 34O 1f+1 0.000092 -0.000283 -0.000065 0.000330 0.000444 -0.000506 34O 1f-1 0.000110 0.000284 -0.000144 -0.000156 -0.000021 0.000053 34O 1f+2 0.000619 0.000469 0.000408 0.000059 -0.000023 0.000203 34O 1f-2 0.000005 -0.000143 0.000007 -0.000619 -0.000597 0.000774 34O 1f+3 -0.000134 -0.000134 -0.000405 0.000310 0.000678 -0.000981 34O 1f-3 -0.000266 -0.000554 0.000010 -0.000351 -0.000388 0.000307 35O 1s -0.000582 0.000311 0.001809 0.001294 -0.006419 -0.004446 35O 2s -0.001523 0.000756 0.004355 0.003140 -0.015476 -0.010641 35O 3s 0.004149 -0.001278 -0.006963 -0.005443 0.024490 0.015770 35O 4s -0.001626 -0.001497 -0.008393 -0.003750 0.033497 0.028617 35O 5s -0.003554 -0.003896 -0.020263 -0.024950 0.054243 -0.002619 35O 1pz 0.017994 0.016585 -0.062606 -0.094199 0.114238 0.107131 35O 1px 0.021992 0.015565 0.066879 0.015756 -0.108481 -0.098731 35O 1py 0.054515 -0.040917 -0.067642 0.034906 0.036432 0.023691 35O 2pz 0.015512 0.013919 -0.052502 -0.079525 0.097550 0.089984 35O 2px 0.015669 0.013134 0.054691 0.011853 -0.087062 -0.082771 35O 2py 0.044987 -0.034759 -0.057305 0.028486 0.033149 0.020084 35O 3pz 0.004549 0.010556 -0.031879 -0.048932 0.055457 0.062667 35O 3px 0.003550 0.007692 0.037419 0.008032 -0.064443 -0.069686 35O 3py 0.029048 -0.022186 -0.036222 0.022944 0.015595 0.009139 35O 1dz2 -0.001068 0.000511 -0.000042 0.000284 0.000497 0.000588 35O 1dxz 0.000026 0.000810 -0.000761 -0.001090 0.000506 0.000503 35O 1dyz -0.000089 0.000001 0.000046 -0.000283 -0.000055 -0.000008 35O 1dx2y2 0.000100 0.001180 0.000829 -0.000098 -0.001359 -0.001135 35O 1dxy 0.001190 -0.000856 -0.000761 0.000389 -0.000539 -0.000672 35O 2dz2 -0.002499 0.001453 0.001103 0.001245 -0.000392 0.000266 35O 2dxz -0.000033 0.002425 -0.001208 -0.002544 0.001638 0.001849 35O 2dyz -0.001978 0.000317 0.001137 -0.000374 -0.001820 -0.001877 35O 2dx2y2 0.000018 0.003496 0.000544 -0.001111 -0.001892 -0.002503 35O 2dxy 0.002438 -0.002749 -0.002229 0.000459 -0.000389 -0.001703 35O 1f0 0.000229 -0.000563 -0.000092 -0.000005 0.000059 0.000048 35O 1f+1 -0.000394 -0.000151 -0.000221 -0.000260 0.000734 0.000797 35O 1f-1 -0.000075 0.000155 -0.000199 -0.000344 0.000510 0.000766 35O 1f+2 -0.000105 0.000054 0.000412 -0.000188 -0.000394 -0.000430 35O 1f-2 -0.000073 0.000065 -0.000095 -0.000090 0.000340 0.000380 35O 1f+3 0.000417 -0.000731 -0.000294 0.000440 0.000341 0.000272 35O 1f-3 -0.000456 0.000389 -0.000166 -0.000134 0.000490 0.000593 90 91 92 93 94 95 -0.29157 -0.29130 -0.28452 -0.27555 -0.27420 -0.27258 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.001579 0.001119 0.003829 -0.000024 0.000096 0.000721 0Cu 2s -0.004916 -0.003491 -0.012011 0.000073 -0.000298 -0.002259 0Cu 3s 0.012329 0.008716 0.029736 -0.000191 0.000755 0.005592 0Cu 4s 0.012219 0.008756 0.030660 -0.000157 0.000731 0.005789 0Cu 5s -0.060560 -0.045504 -0.150961 0.000576 -0.002856 -0.024091 0Cu 6s 0.009028 0.006994 0.022067 -0.002318 0.000784 0.018868 0Cu 1pz -0.000125 -0.004085 -0.005900 0.000840 -0.019233 -0.000588 0Cu 1px 0.006775 0.003610 0.017331 0.000143 -0.006309 0.002918 0Cu 1py -0.001595 -0.001437 0.002032 0.001000 -0.000053 -0.019238 0Cu 2pz 0.000401 0.011147 0.016401 -0.002353 0.053809 0.001604 0Cu 2px -0.018705 -0.010032 -0.048126 -0.000404 0.017671 -0.008072 0Cu 2py 0.004267 0.003937 -0.005592 -0.002804 0.000168 0.053884 0Cu 3pz -0.000536 0.002847 0.001150 -0.000047 0.001405 0.000408 0Cu 3px -0.002443 -0.000644 -0.003916 0.000015 0.000273 -0.001091 0Cu 3py 0.001997 0.000868 -0.000894 -0.000019 -0.000164 0.000839 0Cu 1dz2 0.002603 0.106643 0.107687 0.227937 0.140874 0.027478 0Cu 1dxz 0.110524 -0.092645 0.177087 0.121414 -0.201881 -0.011127 0Cu 1dyz 0.073341 0.001619 0.002111 -0.121287 -0.050018 0.072812 0Cu 1dx2y2 -0.014599 -0.086984 -0.259743 0.165161 -0.070040 0.087345 0Cu 1dxy -0.158581 -0.096163 -0.000617 0.038165 -0.015935 -0.241241 0Cu 2dz2 0.001333 0.060771 0.060676 0.127831 0.079746 0.015516 0Cu 2dxz 0.062848 -0.053072 0.099935 0.068245 -0.114451 -0.006360 0Cu 2dyz 0.041888 0.000824 0.001172 -0.068292 -0.028431 0.041263 0Cu 2dx2y2 -0.007880 -0.049300 -0.146603 0.092678 -0.039749 0.049446 0Cu 2dxy -0.090448 -0.054907 -0.000183 0.021462 -0.009012 -0.136636 0Cu 3dz2 0.001936 0.035844 0.038063 0.066813 0.045659 0.008326 0Cu 3dxz 0.037724 -0.029460 0.062007 0.035807 -0.065718 -0.003657 0Cu 3dyz 0.024479 0.000780 0.001003 -0.035670 -0.015651 0.023928 0Cu 3dx2y2 -0.006721 -0.030074 -0.091244 0.048488 -0.022917 0.027882 0Cu 3dxy -0.052315 -0.031668 -0.000870 0.011868 -0.005378 -0.078326 0Cu 4pz 0.001209 -0.031568 -0.025276 0.003476 -0.076712 -0.004950 0Cu 4px 0.037370 0.016043 0.080448 0.000593 -0.024155 0.017705 0Cu 4py -0.017522 -0.007597 0.010685 0.003327 0.001636 -0.071421 0Cu 4dz2 -0.006893 0.002181 -0.003828 -0.014917 0.000536 -0.000893 0Cu 4dxz 0.003343 -0.016346 -0.004928 -0.004827 -0.003792 -0.003622 0Cu 4dyz 0.011701 -0.007465 0.000560 -0.002970 -0.003248 -0.000140 0Cu 4dx2y2 0.012300 0.003364 0.007915 -0.007823 -0.001976 0.004018 0Cu 4dxy -0.011702 -0.012007 -0.009213 -0.004900 -0.000030 0.002250 0Cu 1f0 0.001040 -0.000149 0.000191 -0.000089 0.000328 -0.000695 0Cu 1f+1 0.000184 -0.000382 -0.000356 0.000095 -0.000147 -0.000048 0Cu 1f-1 0.000291 0.001089 -0.000450 0.000133 -0.000829 -0.000846 0Cu 1f+2 0.000523 -0.000560 -0.000737 0.000020 0.000986 -0.000192 0Cu 1f-2 0.000337 0.000265 -0.000428 -0.000036 0.000082 -0.000791 0Cu 1f+3 -0.000439 0.000174 -0.000669 -0.000131 -0.000486 0.000474 0Cu 1f-3 -0.000345 -0.000390 -0.000196 -0.000018 0.000062 -0.000208 1Cu 1s 0.001571 0.001120 0.003844 0.000027 -0.000084 -0.000726 1Cu 2s -0.004888 -0.003497 -0.012060 -0.000083 0.000258 0.002277 1Cu 3s 0.012264 0.008730 0.029855 0.000211 -0.000656 -0.005632 1Cu 4s 0.012141 0.008771 0.030782 0.000186 -0.000627 -0.005839 1Cu 5s -0.060276 -0.045611 -0.151444 -0.000808 0.002376 0.024352 1Cu 6s 0.008982 0.007087 0.022339 0.002407 -0.000767 -0.018948 1Cu 1pz 0.000224 0.004140 0.005857 0.000890 -0.019292 -0.000774 1Cu 1px -0.006751 -0.003582 -0.017332 0.000146 -0.006354 0.002912 1Cu 1py 0.001644 0.001352 -0.002103 0.000986 -0.000116 -0.019237 1Cu 2pz -0.000676 -0.011302 -0.016282 -0.002490 0.053974 0.002124 1Cu 2px 0.018642 0.009952 0.048126 -0.000411 0.017797 -0.008055 1Cu 2py -0.004407 -0.003702 0.005792 -0.002766 0.000347 0.053882 1Cu 3pz 0.000522 -0.002842 -0.001139 -0.000059 0.001396 0.000420 1Cu 3px 0.002422 0.000649 0.003932 0.000013 0.000280 -0.001095 1Cu 3py -0.001988 -0.000859 0.000898 -0.000012 -0.000185 0.000838 1Cu 1dz2 0.001274 0.107566 0.106804 -0.226842 -0.141321 -0.028726 1Cu 1dxz 0.109361 -0.093527 0.177638 -0.121841 0.202308 0.012357 1Cu 1dyz 0.069794 0.000773 0.000397 0.121790 0.050143 -0.072654 1Cu 1dx2y2 -0.016461 -0.086540 -0.259355 -0.165460 0.069775 -0.086145 1Cu 1dxy -0.159155 -0.097013 -0.000809 -0.037527 0.015797 0.241352 1Cu 2dz2 0.000559 0.061283 0.060167 -0.127212 -0.080001 -0.016222 1Cu 2dxz 0.062193 -0.053569 0.100246 -0.068489 0.114693 0.007062 1Cu 2dyz 0.039807 0.000334 0.000181 0.068573 0.028499 -0.041176 1Cu 2dx2y2 -0.008943 -0.049054 -0.146385 -0.092847 0.039604 -0.048772 1Cu 2dxy -0.090792 -0.055391 -0.000299 -0.021101 0.008930 0.136699 1Cu 3dz2 0.001399 0.036152 0.037723 -0.066485 -0.045793 -0.008733 1Cu 3dxz 0.037366 -0.029786 0.062177 -0.035946 0.065851 0.004007 1Cu 3dyz 0.023012 0.000487 0.000330 0.035845 0.015674 -0.023912 1Cu 3dx2y2 -0.007370 -0.029926 -0.091130 -0.048607 0.022828 -0.027485 1Cu 3dxy -0.052651 -0.031968 -0.000972 -0.011665 0.005322 0.078354 1Cu 4pz -0.000753 0.031612 0.024969 0.003699 -0.076848 -0.005750 1Cu 4px -0.037168 -0.015999 -0.080571 0.000583 -0.024368 0.017675 1Cu 4py 0.017602 0.007196 -0.010927 0.003250 0.001555 -0.071387 1Cu 4dz2 -0.006587 0.002216 -0.004218 0.015137 -0.000564 0.000807 1Cu 4dxz 0.003471 -0.016276 -0.004647 0.004762 0.003786 0.003708 1Cu 4dyz 0.011857 -0.007463 0.000523 0.003019 0.003246 -0.000049 1Cu 4dx2y2 0.012017 0.003365 0.008204 0.007986 0.002058 -0.004050 1Cu 4dxy -0.011691 -0.011963 -0.009266 0.004970 -0.000063 -0.002224 1Cu 1f0 -0.001037 0.000143 -0.000190 -0.000086 0.000320 -0.000693 1Cu 1f+1 -0.000188 0.000380 0.000353 0.000097 -0.000149 -0.000054 1Cu 1f-1 -0.000274 -0.001089 0.000446 0.000133 -0.000846 -0.000851 1Cu 1f+2 -0.000522 0.000552 0.000739 0.000021 0.000986 -0.000187 1Cu 1f-2 -0.000345 -0.000271 0.000423 -0.000033 0.000073 -0.000791 1Cu 1f+3 0.000443 -0.000170 0.000666 -0.000129 -0.000486 0.000468 1Cu 1f-3 0.000352 0.000390 0.000199 -0.000019 0.000065 -0.000208 2C 1s 0.000370 0.000324 0.001257 0.000543 -0.007393 -0.005166 2C 2s 0.000827 0.000728 0.002837 0.001202 -0.016368 -0.011433 2C 3s -0.001104 -0.000908 -0.004142 -0.002228 0.029017 0.020203 2C 4s -0.003887 -0.003644 -0.011040 -0.001725 0.030939 0.021407 2C 5s 0.009935 0.015908 0.026738 0.004050 -0.025806 -0.017412 2C 1pz -0.003322 -0.002547 -0.020420 -0.004277 0.073504 0.057087 2C 1px -0.005582 -0.007896 0.003590 -0.004024 0.015235 0.012672 2C 1py -0.006189 -0.004315 -0.009363 -0.004261 0.045949 0.020252 2C 2pz -0.004185 -0.002237 -0.019837 -0.004134 0.057528 0.045317 2C 2px -0.003176 -0.008077 0.002194 -0.000575 0.011781 0.009861 2C 2py -0.004640 -0.004274 -0.008603 -0.002311 0.036206 0.015459 2C 3pz 0.010836 0.003429 -0.006614 0.010695 0.015269 0.009838 2C 3px -0.027783 -0.010660 0.012016 -0.028167 0.008287 0.004756 2C 3py -0.011586 -0.000702 -0.001032 -0.007973 -0.010660 -0.005293 2C 1dz2 -0.000391 -0.000577 -0.000341 -0.000288 0.002543 0.000962 2C 1dxz 0.000140 0.000690 -0.000609 0.000090 0.001553 0.000336 2C 1dyz 0.000043 -0.000385 -0.000667 -0.000007 0.002522 0.002429 2C 1dx2y2 0.000402 -0.000123 0.000316 0.000362 -0.001332 -0.000917 2C 1dxy -0.000508 0.000955 -0.000480 -0.000439 0.000102 0.000653 2C 2dz2 -0.000780 0.000322 -0.001122 0.000096 0.001392 -0.001142 2C 2dxz 0.000149 -0.001121 -0.000603 -0.000282 0.001309 -0.000090 2C 2dyz -0.000063 -0.001019 -0.002194 0.000483 -0.000356 0.001250 2C 2dx2y2 0.000720 -0.000547 0.000517 0.000670 -0.001157 -0.002105 2C 2dxy -0.000985 0.000198 -0.000418 -0.001266 -0.000672 -0.000056 2C 1f0 -0.000391 -0.000191 0.000014 -0.000113 0.000274 -0.000092 2C 1f+1 0.000190 0.000079 -0.000465 0.000066 0.000563 0.000372 2C 1f-1 0.000067 -0.000204 -0.000419 0.000080 0.000322 0.000186 2C 1f+2 0.000238 0.000146 0.000262 0.000076 -0.000411 -0.000517 2C 1f-2 -0.000211 0.000189 -0.000149 -0.000094 -0.000059 -0.000063 2C 1f+3 -0.000342 0.000109 0.000030 -0.000176 0.000113 0.000085 2C 1f-3 -0.000131 -0.000060 -0.000080 -0.000055 0.000186 0.000254 3C 1s 0.000457 0.000272 0.001240 -0.000113 -0.005313 0.007294 3C 2s 0.001021 0.000619 0.002791 -0.000253 -0.011744 0.016138 3C 3s -0.001120 -0.000909 -0.003866 0.000480 0.020713 -0.028545 3C 4s -0.005855 -0.002420 -0.012039 0.000402 0.021738 -0.030705 3C 5s 0.022262 -0.001376 0.026724 -0.002469 -0.008983 0.032210 3C 1pz -0.005560 0.002447 -0.008786 -0.001149 0.017842 -0.039564 3C 1px 0.004938 -0.008133 -0.011811 0.003018 0.015688 -0.026996 3C 1py 0.008426 0.004377 0.016182 -0.001156 -0.059719 0.071484 3C 2pz -0.005585 0.000611 -0.007698 0.000820 0.013936 -0.031569 3C 2px 0.005087 -0.004727 -0.011705 -0.000404 0.012346 -0.022049 3C 2py 0.008283 0.004597 0.016366 -0.001200 -0.047099 0.056407 3C 3pz -0.002902 0.014451 -0.005839 -0.014278 -0.003595 0.009329 3C 3px 0.012582 -0.030421 -0.001582 0.024300 -0.002054 0.006969 3C 3py 0.002376 0.000900 0.001765 0.001522 -0.014777 0.015881 3C 1dz2 0.000589 0.000211 -0.000254 -0.000262 -0.000013 0.000390 3C 1dxz -0.000803 -0.000443 0.000260 0.000419 0.000773 -0.001140 3C 1dyz -0.000095 0.000278 0.000735 -0.000014 -0.002325 0.001883 3C 1dx2y2 -0.000444 0.000103 0.000874 -0.000003 -0.000920 0.002779 3C 1dxy 0.000823 -0.000343 0.000275 0.000213 -0.001328 0.001757 3C 2dz2 0.000483 0.000522 -0.000149 -0.000817 0.002242 -0.000591 3C 2dxz -0.000678 -0.001096 -0.000082 0.001153 0.001452 -0.000637 3C 2dyz 0.001357 0.000682 0.002020 0.000169 -0.001322 0.000145 3C 2dx2y2 0.000691 0.000242 0.001388 0.000159 -0.000112 0.002667 3C 2dxy -0.000693 -0.000628 0.001559 0.000219 -0.000355 0.000579 3C 1f0 0.000092 0.000306 0.000121 -0.000114 -0.000001 0.000096 3C 1f+1 -0.000028 -0.000320 -0.000060 0.000093 0.000176 -0.000025 3C 1f-1 -0.000056 -0.000098 0.000143 0.000066 -0.000359 0.000119 3C 1f+2 -0.000041 -0.000031 0.000354 0.000067 0.000002 0.000093 3C 1f-2 0.000278 0.000259 0.000216 -0.000086 -0.000484 0.000427 3C 1f+3 -0.000319 0.000330 -0.000346 -0.000104 0.000221 -0.000371 3C 1f-3 -0.000080 0.000249 0.000369 -0.000046 -0.000323 0.000616 4C 1s -0.001121 -0.000699 -0.003241 0.000599 -0.007381 -0.004928 4C 2s -0.002461 -0.001555 -0.007186 0.001341 -0.016390 -0.010927 4C 3s 0.006100 0.003028 0.016034 -0.002158 0.030549 0.020373 4C 4s -0.002320 0.004494 0.005337 -0.004806 0.030449 0.020013 4C 5s -0.016975 0.000264 -0.025174 -0.002983 0.039466 0.012151 4C 1pz 0.006116 -0.002880 0.023239 0.002516 -0.028702 -0.035574 4C 1px 0.004410 0.027059 0.002646 0.000852 -0.002069 -0.014178 4C 1py 0.006678 0.009474 0.014953 0.001701 -0.038441 0.001022 4C 2pz 0.000493 -0.003164 0.007661 0.001788 -0.025914 -0.031077 4C 2px 0.002320 0.016314 -0.001700 0.001728 -0.000003 -0.012381 4C 2py 0.001775 0.005272 0.003995 0.001367 -0.033937 -0.000349 4C 3pz -0.004314 0.004646 0.022957 -0.000813 -0.058617 -0.047308 4C 3px 0.013921 0.027934 -0.011447 0.021372 -0.011426 -0.009606 4C 3py 0.006181 0.013039 0.009874 0.008915 -0.029562 -0.025953 4C 1dz2 -0.004858 -0.000080 -0.000681 -0.003399 0.008484 0.005121 4C 1dxz 0.006088 -0.000686 -0.001861 0.003537 0.007592 0.004116 4C 1dyz 0.005167 -0.001142 -0.002678 0.002910 0.007650 0.005906 4C 1dx2y2 0.007769 -0.000621 -0.000308 0.005360 -0.009384 -0.007186 4C 1dxy -0.011011 0.002223 0.004109 -0.006946 -0.002584 -0.002141 4C 2dz2 -0.007656 0.001617 0.000290 -0.006422 0.013313 0.010486 4C 2dxz 0.011203 -0.003239 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-0.041667 0.065971 31O 1dz2 -0.000097 -0.001658 0.000257 -0.001207 0.000726 0.000044 31O 1dxz -0.000417 0.001140 -0.000796 0.000700 -0.000222 0.000080 31O 1dyz -0.000751 0.000364 -0.000256 0.000281 -0.000643 0.000637 31O 1dx2y2 -0.000375 -0.000346 0.000481 -0.000434 -0.000464 0.000911 31O 1dxy 0.000855 0.001329 0.000292 0.000764 0.000118 -0.000613 31O 2dz2 0.000624 -0.003036 0.000433 -0.003012 0.002596 -0.000543 31O 2dxz -0.001703 0.004361 -0.002512 0.002148 -0.000991 -0.000028 31O 2dyz 0.001223 -0.000465 -0.001784 0.000691 0.001019 -0.002134 31O 2dx2y2 0.000399 -0.000315 0.000066 -0.001069 -0.000202 0.000963 31O 2dxy 0.003296 0.003398 0.000659 0.002038 0.000185 -0.002057 31O 1f0 -0.000310 -0.000500 0.000156 -0.000230 -0.000077 0.000125 31O 1f+1 -0.000065 0.001128 -0.000374 0.000757 -0.000428 0.000149 31O 1f-1 0.000102 0.001530 -0.000207 0.000492 -0.000450 0.000388 31O 1f+2 0.000008 -0.000120 0.000561 -0.000150 -0.000583 0.001005 31O 1f-2 0.000147 -0.000157 0.000463 -0.000236 0.000276 -0.000321 31O 1f+3 -0.000083 -0.000802 -0.000023 -0.000504 -0.000304 0.000600 31O 1f-3 0.000356 0.000185 0.000524 0.000155 -0.000547 0.000521 32O 1s -0.002895 -0.001796 -0.004009 -0.000084 -0.000002 0.002002 32O 2s -0.007018 -0.004345 -0.009785 -0.000200 -0.000007 0.004838 32O 3s 0.011601 0.007058 0.016913 0.000259 0.000030 -0.007835 32O 4s 0.014055 0.009288 0.015223 0.000619 -0.000177 -0.011051 32O 5s 0.017682 0.009362 0.035826 0.001109 0.000546 -0.009894 32O 1pz -0.010860 -0.017511 -0.051474 -0.000115 0.009878 -0.005614 32O 1px 0.042497 0.027355 0.148620 -0.001073 0.005769 0.017226 32O 1py 0.001430 0.005781 0.103222 -0.002622 0.001862 0.048095 32O 2pz -0.009504 -0.014666 -0.043727 0.000001 0.009400 -0.004704 32O 2px 0.036105 0.023405 0.125932 -0.000963 0.005161 0.013970 32O 2py 0.002125 0.005518 0.087345 -0.002080 0.001607 0.040334 32O 3pz -0.004520 -0.015714 -0.037927 0.000729 0.003436 -0.005517 32O 3px 0.031003 0.017029 0.109360 -0.000703 0.003754 0.017496 32O 3py -0.001327 0.002782 0.072307 -0.001311 0.001019 0.031586 32O 1dz2 0.000185 -0.000181 0.000130 -0.000001 0.000402 -0.000042 32O 1dxz 0.000055 0.000440 0.000813 0.000037 -0.000527 0.000112 32O 1dyz -0.000109 -0.000204 -0.000067 -0.000029 0.000225 0.000209 32O 1dx2y2 -0.000524 -0.000225 -0.002028 0.000046 -0.000254 -0.000353 32O 1dxy 0.000536 0.000261 0.000307 0.000033 0.000084 -0.000613 32O 2dz2 0.000436 -0.000936 -0.001131 0.000020 0.001587 -0.000497 32O 2dxz -0.000288 0.001504 0.001934 0.000038 -0.002149 0.000337 32O 2dyz -0.000161 -0.001550 -0.000990 -0.000028 0.001393 0.000727 32O 2dx2y2 -0.001269 -0.000451 -0.006122 0.000066 -0.000922 -0.001360 32O 2dxy 0.002551 0.001037 0.003298 0.000097 0.000531 -0.001981 32O 1f0 -0.000204 -0.000241 -0.000827 0.000012 0.000103 -0.000074 32O 1f+1 0.000245 0.000010 0.000742 -0.000017 0.000234 0.000110 32O 1f-1 0.000010 -0.000093 0.000737 -0.000014 0.000176 0.000407 32O 1f+2 0.000110 0.000135 0.000206 -0.000001 -0.000105 -0.000108 32O 1f-2 0.000018 0.000224 0.000891 -0.000009 -0.000219 0.000336 32O 1f+3 0.000049 -0.000056 -0.000742 0.000023 0.000056 -0.000427 32O 1f-3 0.000306 0.000128 0.000776 -0.000016 0.000123 0.000073 33O 1s 0.000228 -0.004014 0.001681 0.000302 -0.004624 -0.003210 33O 2s 0.000540 -0.009670 0.004020 0.000741 -0.011331 -0.007848 33O 3s -0.000548 0.015450 -0.005643 -0.001364 0.020160 0.013707 33O 4s -0.003647 0.019163 -0.011071 -0.000494 0.021123 0.015809 33O 5s 0.017123 0.042796 -0.003741 -0.007021 -0.000920 -0.004520 33O 1pz 0.105890 -0.033159 0.002665 -0.073855 0.106289 0.065991 33O 1px 0.065265 0.004437 -0.019620 -0.048733 0.047304 0.033950 33O 1py -0.169098 0.019820 0.059306 0.100768 0.081749 0.078073 33O 2pz 0.090172 -0.028645 0.003543 -0.062419 0.087604 0.054653 33O 2px 0.054681 0.002070 -0.016037 -0.041305 0.041831 0.029888 33O 2py -0.142118 0.015439 0.050989 0.085195 0.069150 0.065866 33O 3pz 0.067595 -0.023749 -0.003054 -0.048583 0.062341 0.038143 33O 3px 0.038373 0.008550 -0.011112 -0.028986 0.046636 0.031802 33O 3py -0.108450 0.012745 0.037200 0.060703 0.052037 0.050942 33O 1dz2 0.001332 -0.000616 -0.000036 -0.001111 0.001018 0.000108 33O 1dxz -0.000470 0.000576 -0.000800 0.000147 -0.000596 -0.000341 33O 1dyz -0.001246 -0.000179 0.000414 0.000860 0.000202 0.000621 33O 1dx2y2 -0.000411 0.000048 0.000324 0.000274 -0.000259 -0.000286 33O 1dxy 0.001567 0.000039 -0.000819 -0.001055 -0.000498 -0.000893 33O 2dz2 0.002385 0.000567 0.000127 -0.002597 0.000718 -0.001318 33O 2dxz -0.003107 0.001730 -0.002272 0.001063 -0.000197 0.000251 33O 2dyz -0.002029 0.002675 0.000035 0.002270 -0.002792 -0.000383 33O 2dx2y2 -0.002511 -0.000386 0.001351 0.000971 -0.001248 -0.000647 33O 2dxy 0.004178 0.000444 -0.002770 -0.002759 -0.000988 -0.002664 33O 1f0 0.001077 -0.000166 -0.000593 -0.000479 0.000591 0.000368 33O 1f+1 -0.001075 0.000255 0.000143 0.000804 -0.000814 -0.000291 33O 1f-1 -0.000467 -0.000286 -0.000153 0.000176 0.000641 0.000515 33O 1f+2 0.000427 -0.000017 0.000377 0.000090 -0.000380 -0.000281 33O 1f-2 0.001216 -0.000258 -0.000190 -0.000587 -0.000498 -0.000652 33O 1f+3 0.000283 -0.000128 0.000145 -0.000108 -0.000449 -0.000250 33O 1f-3 0.000773 -0.000047 -0.000387 -0.000584 -0.000098 -0.000344 34O 1s -0.003764 0.000773 0.001723 -0.000168 -0.003233 0.004545 34O 2s -0.009072 0.001859 0.004115 -0.000404 -0.007920 0.011134 34O 3s 0.014611 -0.002876 -0.005700 0.000604 0.014045 -0.019759 34O 4s 0.017241 -0.003841 -0.012045 0.001480 0.015167 -0.020622 34O 5s 0.042984 -0.007094 0.001224 -0.005795 -0.007601 -0.001157 34O 1pz 0.010123 0.175808 -0.026745 0.100425 0.068798 -0.068358 34O 1px -0.015318 0.040856 0.007962 0.019496 0.016747 -0.010409 34O 1py 0.018998 0.114396 -0.053830 0.067101 -0.072674 0.133061 34O 2pz 0.007211 0.148496 -0.021320 0.084862 0.058070 -0.058158 34O 2px -0.012121 0.033996 0.007535 0.016006 0.011785 -0.006429 34O 2py 0.017161 0.096272 -0.047217 0.056966 -0.060876 0.111801 34O 3pz 0.007962 0.111106 -0.020518 0.061586 0.046599 -0.045591 34O 3px -0.015011 0.028487 0.002613 0.009507 -0.004427 0.007438 34O 3py 0.012166 0.071210 -0.030688 0.041537 -0.046887 0.088031 34O 1dz2 0.000282 -0.000391 -0.000398 0.000001 -0.000127 0.000389 34O 1dxz -0.000119 0.002012 -0.000253 0.001240 0.000950 -0.000260 34O 1dyz 0.000081 -0.000326 0.000299 -0.000290 -0.000097 -0.000246 34O 1dx2y2 -0.000138 0.000950 0.000429 0.000547 0.000358 0.000187 34O 1dxy 0.000706 0.001149 -0.000940 0.000811 -0.000420 0.001326 34O 2dz2 -0.000304 -0.002795 -0.000548 -0.000137 0.000907 -0.001074 34O 2dxz 0.000822 0.004930 -0.000625 0.003289 0.002310 0.000563 34O 2dyz -0.002486 0.000162 0.001648 -0.000765 0.001473 -0.003111 34O 2dx2y2 -0.001515 0.001379 0.002269 0.000960 0.000572 0.000532 34O 2dxy -0.000359 0.003281 -0.002629 0.002325 0.001001 0.001123 34O 1f0 0.000152 -0.001062 0.000378 -0.000641 -0.000574 0.000389 34O 1f+1 0.000099 0.000219 -0.000294 0.000043 -0.000092 -0.000060 34O 1f-1 0.000003 -0.000509 0.000076 0.000042 0.000179 -0.000300 34O 1f+2 0.000315 0.001084 -0.000369 0.000558 0.000491 -0.000232 34O 1f-2 0.000122 -0.000792 0.000519 -0.000371 -0.000453 0.000474 34O 1f+3 -0.000182 -0.001090 -0.000281 -0.000387 0.000385 -0.000781 34O 1f-3 -0.000141 -0.000682 0.000241 -0.000502 0.000418 -0.001007 35O 1s 0.000684 0.004496 0.000985 0.000453 -0.004552 -0.002676 35O 2s 0.001663 0.010790 0.002322 0.001084 -0.011146 -0.006547 35O 3s -0.002735 -0.016415 -0.002657 -0.001582 0.019629 0.011382 35O 4s -0.002476 -0.024811 -0.009832 -0.004022 0.021743 0.014736 35O 5s -0.006179 -0.041704 0.015387 0.007867 -0.001677 -0.017373 35O 1pz -0.101790 0.025814 0.014579 0.057241 0.133384 0.074114 35O 1px -0.054947 0.038854 0.045309 0.041487 0.000489 -0.000133 35O 1py 0.171228 -0.007672 -0.039385 -0.112699 0.058263 0.055645 35O 2pz -0.085399 0.023753 0.012773 0.048479 0.111825 0.061790 35O 2px -0.046195 0.031138 0.037717 0.035070 -0.002150 -0.002535 35O 2py 0.144576 -0.005770 -0.032736 -0.095222 0.048470 0.045880 35O 3pz -0.063746 0.014211 0.011514 0.035821 0.090278 0.053627 35O 3px -0.033197 0.023342 0.030596 0.029143 -0.012333 -0.013216 35O 3py 0.109416 -0.006502 -0.026040 -0.067658 0.032731 0.032868 35O 1dz2 -0.000273 -0.000409 -0.000437 0.000255 -0.000025 -0.000335 35O 1dxz -0.001027 0.000817 0.000326 0.000802 0.001261 0.000345 35O 1dyz -0.000248 0.000365 -0.000090 0.000072 0.000426 0.000326 35O 1dx2y2 -0.001366 0.000535 0.000952 0.001185 0.000094 -0.000487 35O 1dxy 0.001792 0.000579 0.000062 -0.001091 0.000315 0.000706 35O 2dz2 0.000414 -0.002438 -0.001291 0.000525 -0.000813 -0.001108 35O 2dxz -0.002065 0.001235 0.001433 0.002229 0.002363 -0.000015 35O 2dyz -0.002085 -0.002178 0.001228 0.000824 -0.002072 -0.001755 35O 2dx2y2 -0.002199 0.001411 0.001866 0.002726 0.000345 -0.001714 35O 2dxy 0.005038 0.000159 0.000679 -0.002646 -0.001381 0.000615 35O 1f0 0.000342 -0.000085 -0.000071 -0.000419 -0.000731 -0.000341 35O 1f+1 -0.000726 -0.000237 -0.000370 0.000143 0.000514 0.000372 35O 1f-1 -0.000820 0.000235 -0.000210 0.000364 0.000265 0.000071 35O 1f+2 -0.000878 0.000173 0.000530 0.000350 0.000365 0.000120 35O 1f-2 -0.000333 0.000049 -0.000247 0.000005 0.001032 0.000582 35O 1f+3 0.001364 -0.000272 -0.000612 -0.000901 0.000369 0.000628 35O 1f-3 -0.000303 -0.000289 -0.000310 0.000219 -0.000065 -0.000225 96 97 98 99 100 101 -0.27042 -0.25787 -0.25738 -0.23233 -0.13778 -0.12395 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000030 -0.000037 0.000087 0.003244 0.000030 -0.000033 0Cu 2s 0.000076 0.000118 -0.000272 -0.010544 -0.000102 0.000107 0Cu 3s -0.000265 -0.000279 0.000675 0.024664 0.000215 -0.000251 0Cu 4s -0.000057 -0.000325 0.000680 0.031635 0.000341 -0.000308 0Cu 5s -0.005736 -0.000565 0.006224 -0.136747 -0.001674 0.001796 0Cu 6s 0.012180 0.004454 -0.012819 0.060793 0.001696 -0.000561 0Cu 1pz -0.000344 -0.012387 -0.002512 -0.001145 0.000211 -0.000202 0Cu 1px -0.000036 -0.003930 -0.002159 0.003612 0.000070 -0.000085 0Cu 1py 0.000225 -0.003085 0.012747 0.000853 -0.000046 0.000038 0Cu 2pz 0.000963 0.034789 0.007058 0.003158 -0.000571 0.000555 0Cu 2px 0.000118 0.011047 0.006041 -0.009942 -0.000187 0.000231 0Cu 2py -0.000627 0.008666 -0.035804 -0.002375 0.000124 -0.000100 0Cu 3pz 0.000016 0.000144 0.000012 0.001050 -0.000211 0.000132 0Cu 3px -0.000148 -0.000047 0.000264 -0.003432 -0.000089 0.000069 0Cu 3py -0.000046 0.000013 -0.000099 -0.000441 0.000035 -0.000043 0Cu 1dz2 0.009851 0.123296 0.024814 0.151172 -0.141271 0.135020 0Cu 1dxz 0.001084 -0.206656 -0.014422 0.207333 0.020584 -0.020424 0Cu 1dyz -0.003993 -0.026260 -0.080022 0.037687 -0.359772 0.349740 0Cu 1dx2y2 0.000968 -0.045140 -0.114150 -0.308732 -0.047459 0.044455 0Cu 1dxy 0.001954 -0.068589 0.214891 -0.112708 -0.141685 0.136933 0Cu 2dz2 0.005530 0.069589 0.013943 0.083997 -0.079566 0.075981 0Cu 2dxz 0.000584 -0.116625 -0.008248 0.115215 0.011562 -0.011452 0Cu 2dyz -0.002211 -0.014887 -0.045190 0.021004 -0.202971 0.196830 0Cu 2dx2y2 0.000529 -0.025553 -0.064312 -0.171516 -0.026726 0.025038 0Cu 2dxy 0.001120 -0.038725 0.121264 -0.062814 -0.079949 0.077097 0Cu 3dz2 0.002993 0.038375 0.008204 0.051653 -0.049394 0.045043 0Cu 3dxz 0.000336 -0.064477 -0.003905 0.070860 0.007471 -0.007019 0Cu 3dyz -0.001308 -0.007926 -0.024655 0.012727 -0.126301 0.117227 0Cu 3dx2y2 0.000079 -0.013728 -0.035812 -0.105908 -0.016434 0.014678 0Cu 3dxy 0.000469 -0.021271 0.066840 -0.037760 -0.049576 0.045843 0Cu 4pz -0.001540 -0.047855 -0.009459 -0.011129 0.002176 -0.001616 0Cu 4px 0.002344 -0.013572 -0.013431 0.035943 0.000788 -0.000701 0Cu 4py 0.001607 -0.011850 0.048238 0.003282 -0.000248 0.000207 0Cu 4dz2 0.005835 -0.002734 0.001058 0.003000 -0.007377 0.009011 0Cu 4dxz 0.007758 0.005198 0.005515 0.001219 0.000528 0.000834 0Cu 4dyz 0.001838 0.006282 0.005150 0.004148 -0.017122 0.018698 0Cu 4dx2y2 -0.012205 0.003281 -0.003209 0.000531 -0.001721 0.003579 0Cu 4dxy -0.003922 0.006844 -0.014004 -0.013976 -0.007469 0.008170 0Cu 1f0 0.000013 0.000217 0.000710 -0.000073 0.000185 -0.000150 0Cu 1f+1 0.000017 -0.000016 0.000067 0.000125 -0.000236 0.000193 0Cu 1f-1 -0.000014 -0.000951 0.000594 0.000082 0.000274 -0.000224 0Cu 1f+2 0.000049 0.000758 0.000441 0.000085 0.000184 -0.000147 0Cu 1f-2 0.000013 -0.000121 0.000661 0.000128 -0.000542 0.000443 0Cu 1f+3 -0.000005 -0.000334 -0.000404 0.000106 0.000042 -0.000035 0Cu 1f-3 0.000015 0.000074 0.000062 0.000208 0.000314 -0.000252 1Cu 1s 0.000004 -0.000045 0.000091 -0.003248 -0.000003 -0.000008 1Cu 2s 0.000008 0.000144 -0.000285 0.010557 0.000017 0.000028 1Cu 3s 0.000061 -0.000341 0.000709 -0.024696 -0.000008 -0.000060 1Cu 4s -0.000168 -0.000395 0.000712 -0.031669 -0.000107 -0.000080 1Cu 5s 0.006977 -0.000304 0.006035 0.136968 0.000695 0.000938 1Cu 6s -0.012260 0.004342 -0.012821 -0.060875 -0.001737 -0.000945 1Cu 1pz -0.000376 0.012295 0.002576 -0.001129 0.000197 0.000180 1Cu 1px 0.000032 0.003931 0.002191 0.003608 0.000075 0.000112 1Cu 1py 0.000243 0.002936 -0.012784 0.000857 -0.000048 -0.000037 1Cu 2pz 0.001053 -0.034532 -0.007237 0.003113 -0.000534 -0.000493 1Cu 2px -0.000072 -0.011046 -0.006131 -0.009932 -0.000202 -0.000307 1Cu 2py -0.000675 -0.008251 0.035906 -0.002387 0.000131 0.000097 1Cu 3pz 0.000019 -0.000126 -0.000027 0.001051 -0.000206 -0.000128 1Cu 3px -0.000157 0.000032 -0.000264 -0.003431 -0.000086 -0.000077 1Cu 3py -0.000068 0.000005 0.000112 -0.000442 0.000034 0.000047 1Cu 1dz2 -0.010313 0.122862 0.025613 -0.150822 0.142225 0.136017 1Cu 1dxz -0.001843 -0.204666 -0.015135 -0.207633 -0.019841 -0.019646 1Cu 1dyz 0.003887 -0.026712 -0.080826 -0.037221 0.359352 0.349529 1Cu 1dx2y2 0.000784 -0.045873 -0.114847 0.308667 0.047553 0.044363 1Cu 1dxy -0.001812 -0.065638 0.215403 0.113123 0.141569 0.136810 1Cu 2dz2 -0.005796 0.069342 0.014392 -0.083803 0.080106 0.076546 1Cu 2dxz -0.001013 -0.115497 -0.008654 -0.115381 -0.011139 -0.011011 1Cu 2dyz 0.002156 -0.015136 -0.045649 -0.020744 0.202733 0.196711 1Cu 2dx2y2 0.000452 -0.025969 -0.064709 0.171481 0.026774 0.024984 1Cu 2dxy -0.001045 -0.037053 0.121554 0.063043 0.079883 0.077029 1Cu 3dz2 -0.003146 0.038252 0.008450 -0.051549 0.049713 0.045348 1Cu 3dxz -0.000598 -0.063858 -0.004129 -0.070953 -0.007225 -0.006767 1Cu 3dyz 0.001262 -0.008051 -0.024920 -0.012594 0.126153 0.117115 1Cu 3dx2y2 0.000528 -0.013971 -0.036045 0.105881 0.016461 0.014656 1Cu 3dxy -0.000398 -0.020341 0.066994 0.037894 0.049525 0.045783 1Cu 4pz -0.001691 0.047492 0.009775 -0.011068 0.002080 0.001497 1Cu 4px 0.002678 0.013686 0.013526 0.035944 0.000771 0.000884 1Cu 4py 0.001837 0.011291 -0.048484 0.003312 -0.000267 -0.000245 1Cu 4dz2 -0.005804 -0.002660 0.000998 -0.002819 0.007424 0.008736 1Cu 4dxz -0.007721 0.005234 0.005560 -0.001422 -0.000544 0.000613 1Cu 4dyz -0.001803 0.006526 0.004896 -0.004270 0.017209 0.018206 1Cu 4dx2y2 0.011887 0.003022 -0.003322 -0.000724 0.001822 0.003934 1Cu 4dxy 0.003947 0.006644 -0.014128 0.013942 0.007503 0.008153 1Cu 1f0 0.000011 -0.000217 -0.000713 -0.000071 0.000183 0.000149 1Cu 1f+1 0.000015 0.000019 -0.000070 0.000125 -0.000235 -0.000192 1Cu 1f-1 -0.000017 0.000945 -0.000589 0.000085 0.000273 0.000223 1Cu 1f+2 0.000043 -0.000755 -0.000445 0.000084 0.000186 0.000149 1Cu 1f-2 0.000008 0.000119 -0.000661 0.000124 -0.000539 -0.000441 1Cu 1f+3 -0.000012 0.000335 0.000406 0.000108 0.000046 0.000038 1Cu 1f-3 0.000014 -0.000074 -0.000063 0.000208 0.000316 0.000253 2C 1s -0.000081 -0.000162 0.000113 0.000273 -0.000016 0.007411 2C 2s -0.000173 -0.000370 0.000255 0.000613 -0.000039 0.016520 2C 3s 0.000259 0.000303 -0.000206 -0.000985 -0.000038 -0.032826 2C 4s 0.000695 0.002767 -0.002057 -0.002004 0.000554 -0.020360 2C 5s -0.004021 -0.000123 0.002964 0.018812 0.000749 -0.091663 2C 1pz -0.000657 -0.009387 0.003783 0.002911 -0.004740 -0.046858 2C 1px 0.002728 0.033984 -0.014860 -0.016490 0.014855 -0.010613 2C 1py 0.002061 0.007351 -0.003920 -0.004414 0.002894 -0.025333 2C 2pz -0.000498 -0.007629 0.002034 0.002169 -0.003606 -0.033469 2C 2px 0.001748 0.030519 -0.012663 -0.013329 0.011819 -0.007507 2C 2py 0.001552 0.007508 -0.003852 -0.003803 0.002429 -0.017676 2C 3pz -0.009577 -0.004677 0.007160 0.005823 -0.001298 -0.034746 2C 3px 0.022618 0.015071 -0.014770 -0.003573 0.003062 -0.013573 2C 3py 0.006667 0.001743 -0.003555 0.002023 0.001034 -0.006166 2C 1dz2 0.000161 0.000785 -0.000398 -0.000590 0.000941 -0.000652 2C 1dxz -0.000114 -0.001471 0.000631 0.000971 -0.001814 -0.000496 2C 1dyz -0.000206 0.000851 -0.000297 -0.000483 0.000581 -0.000672 2C 1dx2y2 -0.000300 0.000875 -0.000237 -0.000422 0.000604 0.000627 2C 1dxy 0.000461 -0.002687 0.000904 0.001579 -0.002452 0.000042 2C 2dz2 0.000269 0.001168 -0.000758 -0.001839 0.003033 0.002259 2C 2dxz -0.000091 -0.001735 0.000777 0.003318 -0.005538 0.000243 2C 2dyz -0.000570 0.000759 -0.000280 -0.000802 0.000796 0.003222 2C 2dx2y2 -0.000579 0.000430 0.000143 -0.000355 0.000572 0.001280 2C 2dxy 0.001049 -0.002388 0.000424 0.003409 -0.005427 0.001432 2C 1f0 0.000245 0.000534 -0.000316 -0.000600 0.000846 -0.000015 2C 1f+1 -0.000212 -0.000548 0.000280 0.000582 -0.000857 -0.000330 2C 1f-1 -0.000170 0.000369 -0.000114 -0.000229 0.000294 0.000328 2C 1f+2 -0.000113 -0.000081 0.000083 0.000219 -0.000252 0.000199 2C 1f-2 0.000183 -0.000750 0.000248 0.000664 -0.000975 0.000289 2C 1f+3 0.000295 -0.000160 -0.000045 0.000140 -0.000239 -0.000063 2C 1f-3 0.000065 0.000310 -0.000145 -0.000226 0.000306 -0.000184 3C 1s -0.000184 0.000023 0.000152 -0.000265 -0.000023 -0.007422 3C 2s -0.000410 0.000050 0.000340 -0.000587 -0.000051 -0.016534 3C 3s 0.000740 0.000012 -0.000171 0.000956 0.000007 0.032771 3C 4s 0.000836 -0.000418 -0.002797 0.001688 0.000267 0.020524 3C 5s 0.000113 0.000068 -0.007010 -0.022897 0.002472 0.093881 3C 1pz -0.001688 -0.005248 -0.011106 0.006127 0.004810 0.022365 3C 1px 0.003079 0.014852 0.033030 -0.015177 -0.014825 0.015322 3C 1py -0.002359 0.002625 0.007979 -0.005242 -0.002865 -0.047074 3C 2pz -0.000742 -0.004280 -0.010935 0.004699 0.003771 0.015994 3C 2px 0.001670 0.012126 0.028681 -0.012199 -0.011517 0.011042 3C 2py -0.002179 0.002101 0.008217 -0.004422 -0.002335 -0.033847 3C 3pz -0.013500 -0.006463 -0.003913 -0.001748 0.001135 0.006243 3C 3px 0.023548 0.015148 0.015034 -0.006377 -0.002848 0.003403 3C 3py 0.000784 0.001909 0.004248 0.004600 -0.000526 -0.038703 3C 1dz2 -0.000314 0.000598 0.001726 -0.000978 -0.001504 0.000088 3C 1dxz 0.000536 -0.000683 -0.002148 0.001259 0.001872 0.000454 3C 1dyz -0.000082 -0.000262 -0.000564 0.000373 0.000787 -0.000448 3C 1dx2y2 0.000076 -0.000595 -0.001523 0.000897 0.001574 -0.000859 3C 1dxy 0.000223 0.000483 0.001027 -0.000778 -0.001408 -0.000532 3C 2dz2 -0.000674 0.000173 0.001352 -0.002040 -0.003006 0.002469 3C 2dxz 0.001263 -0.000143 -0.001734 0.002370 0.003749 0.000357 3C 2dyz -0.000108 -0.000368 -0.000371 0.001120 0.002390 0.002790 3C 2dx2y2 0.000255 -0.000486 -0.001203 0.002457 0.003923 0.000508 3C 2dxy 0.000476 0.000957 0.001685 -0.003011 -0.004982 0.001430 3C 1f0 -0.000232 -0.000115 -0.000075 0.000105 0.000146 0.000294 3C 1f+1 0.000237 0.000156 0.000192 -0.000183 -0.000253 0.000065 3C 1f-1 0.000124 -0.000098 -0.000330 0.000251 0.000405 -0.000166 3C 1f+2 0.000137 -0.000114 -0.000393 0.000450 0.000669 0.000354 3C 1f-2 -0.000224 0.000179 0.000647 -0.000474 -0.000649 -0.000146 3C 1f+3 -0.000269 -0.000265 -0.000443 0.000598 0.000809 0.000001 3C 1f-3 -0.000090 -0.000289 -0.000606 0.000588 0.000900 -0.000345 4C 1s -0.000067 0.000063 -0.000193 0.000027 0.000029 -0.003148 4C 2s -0.000176 0.000132 -0.000399 0.000074 0.000058 -0.007060 4C 3s 0.000226 0.000880 -0.000170 -0.000682 0.000600 0.015265 4C 4s 0.001256 -0.006327 0.005944 0.001543 -0.003961 0.011583 4C 5s 0.004330 -0.007851 0.001847 -0.005041 -0.001846 0.027803 4C 1pz -0.000071 -0.009278 0.004314 -0.003590 0.010363 0.019517 4C 1px 0.000058 0.025225 -0.009683 0.015177 -0.033603 0.004297 4C 1py -0.000845 0.004240 -0.000884 0.004021 -0.006218 0.010125 4C 2pz -0.000214 -0.002043 0.001378 -0.003334 0.012934 0.025785 4C 2px 0.001059 0.002714 -0.000851 0.013728 -0.043877 0.005593 4C 2py -0.000198 -0.000327 0.000474 0.002769 -0.008822 0.014968 4C 3pz 0.004840 0.010566 -0.002805 0.015552 0.009435 0.010003 4C 3px -0.017196 -0.050506 0.024602 0.009123 -0.031565 0.004677 4C 3py -0.004958 -0.012736 0.008865 0.011622 -0.006872 0.000688 4C 1dz2 0.003759 -0.005551 0.000947 0.001591 -0.002701 -0.005842 4C 1dxz -0.005182 0.009848 -0.002247 -0.003514 0.004643 -0.004897 4C 1dyz -0.004457 0.000512 0.001259 -0.000118 -0.000127 -0.005587 4C 1dx2y2 -0.006110 0.000918 0.001749 0.000193 0.000148 0.006992 4C 1dxy 0.009183 0.005853 -0.005473 -0.002643 0.003677 0.001356 4C 2dz2 0.006444 -0.007527 0.001293 0.002539 -0.001928 -0.012247 4C 2dxz -0.009161 0.012350 -0.002188 -0.004245 0.003574 -0.009247 4C 2dyz -0.008123 -0.000013 0.002831 0.000185 -0.000404 -0.012687 4C 2dx2y2 -0.011344 0.001204 0.002684 0.000910 -0.000212 0.012591 4C 2dxy 0.017793 0.005945 -0.007207 -0.002964 0.002532 0.001803 4C 1f0 0.001836 -0.003653 0.000941 0.001539 -0.001728 -0.000002 4C 1f+1 -0.001828 0.003948 -0.001141 -0.001622 0.001794 -0.000064 4C 1f-1 -0.001255 -0.001077 0.000762 0.000504 -0.000408 0.000376 4C 1f+2 -0.000960 0.001975 -0.000485 -0.000974 0.001283 -0.000153 4C 1f-2 0.001272 0.004443 -0.002178 -0.001915 0.002003 0.000145 4C 1f+3 0.002222 0.003161 -0.001921 -0.001649 0.002011 0.000089 4C 1f-3 0.000613 0.000539 -0.000445 -0.000438 0.000748 -0.000046 5C 1s -0.000157 0.000093 -0.000213 -0.000020 -0.000002 0.003164 5C 2s -0.000331 0.000215 -0.000445 -0.000059 -0.000012 0.007096 5C 3s 0.000667 -0.000528 0.000109 0.000312 0.000247 -0.015111 5C 4s -0.000065 -0.000140 0.004560 0.001095 -0.000535 -0.013230 5C 5s 0.002014 0.004938 0.004249 0.008016 -0.001999 -0.029619 5C 1pz -0.000101 -0.003302 -0.007278 -0.005395 -0.011078 -0.008961 5C 1px -0.000294 0.010622 0.025790 0.014404 0.033366 -0.006882 5C 1py 0.001248 0.002465 0.003366 0.004299 0.006374 0.019406 5C 2pz -0.000954 -0.000255 -0.000820 -0.004721 -0.014348 -0.012890 5C 2px 0.001823 0.000951 0.004009 0.012784 0.043173 -0.009390 5C 2py 0.001201 0.000427 0.000225 0.002607 0.008482 0.025145 5C 3pz 0.007368 0.009635 0.014521 -0.013232 -0.010042 -0.000832 5C 3px -0.016558 -0.022960 -0.050123 -0.002187 0.030999 0.001441 5C 3py -0.001058 -0.006418 -0.009407 0.019673 0.005927 0.010363 5C 1dz2 -0.005684 -0.002999 -0.002655 0.001364 0.001714 0.001878 5C 1dxz 0.010211 0.004839 0.003508 -0.001650 -0.002526 0.005369 5C 1dyz -0.000512 0.001652 0.004377 -0.001741 -0.002199 -0.003534 5C 1dx2y2 -0.000004 0.002454 0.005863 -0.002403 -0.002922 -0.008353 5C 1dxy 0.007910 -0.001270 -0.009499 0.002880 0.004456 -0.005014 5C 2dz2 -0.010986 -0.004279 -0.003208 0.001750 0.001355 0.002665 5C 2dxz 0.019193 0.006490 0.003723 -0.002220 -0.001831 0.010085 5C 2dyz -0.000553 0.001885 0.004865 -0.001669 -0.001596 -0.008858 5C 2dx2y2 0.000669 0.003074 0.006686 -0.003296 -0.002357 -0.016395 5C 2dxy 0.014339 -0.000807 -0.013040 0.003689 0.003421 -0.010077 5C 1f0 -0.001879 -0.001021 -0.001139 0.000777 0.001041 0.000250 5C 1f+1 0.001769 0.000655 0.000307 -0.000358 -0.000580 0.000123 5C 1f-1 0.001255 0.001133 0.001906 -0.000835 -0.000844 0.000115 5C 1f+2 0.000870 0.001959 0.004144 -0.001904 -0.002227 0.000264 5C 1f-2 -0.001348 -0.001119 -0.001761 0.000698 0.000489 0.000142 5C 1f+3 -0.002417 0.001051 0.004032 -0.001770 -0.002116 -0.000115 5C 1f-3 -0.000899 0.001636 0.004606 -0.001934 -0.002144 -0.000040 6C 1s 0.000163 0.000071 -0.000246 0.000019 0.000012 0.003164 6C 2s 0.000345 0.000167 -0.000515 0.000057 0.000033 0.007097 6C 3s -0.000720 -0.000478 0.000220 -0.000331 -0.000274 -0.015113 6C 4s 0.000166 0.000192 0.004779 -0.000970 0.000461 -0.013256 6C 5s -0.002169 0.004903 0.003824 -0.008246 0.002199 -0.029570 6C 1pz -0.000202 0.003589 0.007240 -0.005267 -0.010862 0.009005 6C 1px -0.000276 -0.010536 -0.025789 0.014433 0.033408 0.006954 6C 1py 0.001156 -0.002519 -0.003659 0.004274 0.006505 -0.019354 6C 2pz -0.001052 0.000498 0.000814 -0.004644 -0.014137 0.012962 6C 2px 0.001930 -0.000961 -0.003871 0.012985 0.043234 0.009479 6C 2py 0.001198 -0.000434 -0.000467 0.002584 0.008632 -0.025129 6C 3pz 0.007165 -0.009396 -0.014494 -0.013406 -0.009981 0.000830 6C 3px -0.016518 0.023066 0.050247 -0.002205 0.030943 -0.001010 6C 3py -0.001433 0.006263 0.009210 0.020045 0.006106 -0.010504 6C 1dz2 0.005684 -0.002982 -0.002628 -0.001359 -0.001705 0.001898 6C 1dxz -0.010265 0.004880 0.003560 0.001671 0.002523 0.005341 6C 1dyz 0.000472 0.001643 0.004340 0.001733 0.002195 -0.003535 6C 1dx2y2 0.000052 0.002396 0.005832 0.002390 0.002936 -0.008354 6C 1dxy -0.007934 -0.001305 -0.009528 -0.002893 -0.004453 -0.005035 6C 2dz2 0.010965 -0.004246 -0.003133 -0.001730 -0.001343 0.002700 6C 2dxz -0.019315 0.006576 0.003798 0.002226 0.001805 0.010054 6C 2dyz 0.000468 0.001875 0.004782 0.001606 0.001586 -0.008857 6C 2dx2y2 -0.000602 0.003005 0.006568 0.003254 0.002373 -0.016411 6C 2dxy -0.014354 -0.000857 -0.013069 -0.003688 -0.003399 -0.010128 6C 1f0 -0.001870 0.001012 0.001132 0.000777 0.001035 -0.000255 6C 1f+1 0.001785 -0.000666 -0.000322 -0.000366 -0.000591 -0.000124 6C 1f-1 0.001262 -0.001135 -0.001901 -0.000834 -0.000843 -0.000114 6C 1f+2 0.000875 -0.001959 -0.004145 -0.001907 -0.002223 -0.000262 6C 1f-2 -0.001356 0.001120 0.001758 0.000693 0.000487 -0.000143 6C 1f+3 -0.002421 -0.001046 -0.004024 -0.001768 -0.002112 0.000112 6C 1f-3 -0.000912 -0.001645 -0.004618 -0.001946 -0.002154 0.000042 7C 1s 0.000071 0.000132 -0.000218 -0.000036 -0.000008 -0.003149 7C 2s 0.000187 0.000282 -0.000455 -0.000092 -0.000011 -0.007061 7C 3s -0.000261 0.000692 -0.000072 0.000725 -0.000662 0.015287 7C 4s -0.001243 -0.007089 0.006035 -0.001484 0.003681 0.011461 7C 5s -0.004349 -0.009745 0.002787 0.004872 0.001979 0.027898 7C 1pz -0.000021 0.008987 -0.004343 -0.003713 0.010538 -0.019585 7C 1px 0.000089 -0.025414 0.009706 0.015101 -0.033504 -0.004230 7C 1py -0.000895 -0.004512 0.001078 0.004047 -0.006425 -0.010044 7C 2pz -0.000176 0.001796 -0.001309 -0.003526 0.013081 -0.025874 7C 2px 0.000986 -0.002864 0.000745 0.013788 -0.043770 -0.005622 7C 2py -0.000193 0.000150 -0.000292 0.002781 -0.009039 -0.014918 7C 3pz 0.005484 -0.011920 0.003392 0.015560 0.009702 -0.009364 7C 3px -0.016841 0.050699 -0.024519 0.009308 -0.031617 -0.006338 7C 3py -0.005470 0.012083 -0.008855 0.011830 -0.006988 -0.001176 7C 1dz2 -0.003797 -0.005676 0.000977 -0.001613 0.002712 -0.005841 7C 1dxz 0.005151 0.009779 -0.002238 0.003509 -0.004641 -0.004914 7C 1dyz 0.004513 0.000455 0.001287 0.000114 0.000116 -0.005600 7C 1dx2y2 0.006169 0.001034 0.001733 -0.000177 -0.000143 0.006971 7C 1dxy -0.009202 0.005877 -0.005484 0.002651 -0.003683 0.001388 7C 2dz2 -0.006501 -0.007751 0.001351 -0.002561 0.001899 -0.012226 7C 2dxz 0.009128 0.012239 -0.002119 0.004212 -0.003595 -0.009343 7C 2dyz 0.008227 -0.000112 0.002893 -0.000211 0.000348 -0.012738 7C 2dx2y2 0.011462 0.001419 0.002651 -0.000907 0.000237 0.012561 7C 2dxy -0.017809 0.005999 -0.007220 0.002960 -0.002555 0.001812 7C 1f0 0.001841 0.003676 -0.000950 0.001549 -0.001738 -0.000006 7C 1f+1 -0.001829 -0.003953 0.001144 -0.001626 0.001791 0.000071 7C 1f-1 -0.001271 0.001070 -0.000763 0.000503 -0.000409 -0.000383 7C 1f+2 -0.000974 -0.001967 0.000479 -0.000972 0.001280 0.000156 7C 1f-2 0.001277 -0.004452 0.002180 -0.001920 0.002009 -0.000137 7C 1f+3 0.002228 -0.003145 0.001921 -0.001647 0.002000 -0.000088 7C 1f-3 0.000633 -0.000555 0.000456 -0.000451 0.000758 0.000043 8C 1s 0.000182 -0.000014 0.000106 0.000245 0.000022 -0.007422 8C 2s 0.000406 -0.000032 0.000237 0.000544 0.000049 -0.016533 8C 3s -0.000733 0.000166 0.000027 -0.000865 -0.000010 0.032776 8C 4s -0.000820 -0.000307 -0.002693 -0.001683 -0.000227 0.020489 8C 5s -0.000266 0.000278 -0.006468 0.023637 -0.002437 0.093572 8C 1pz -0.001555 0.004983 0.010952 0.006032 0.004771 -0.022333 8C 1px 0.003152 -0.015012 -0.033165 -0.015257 -0.014831 -0.015425 8C 1py -0.002242 -0.002391 -0.007624 -0.005139 -0.002919 0.047049 8C 2pz -0.000665 0.004081 0.010793 0.004628 0.003737 -0.015968 8C 2px 0.001714 -0.012255 -0.028781 -0.012243 -0.011525 -0.011116 8C 2py 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-0.006984 0.018596 0.012521 35O 3s 0.000401 -0.004343 0.001050 0.010542 -0.030177 -0.019853 35O 4s 0.002175 -0.011778 0.005531 0.020066 -0.042854 -0.031015 35O 5s -0.001711 0.021770 -0.016595 0.018227 -0.094307 -0.064946 35O 1pz -0.086344 -0.157278 0.035672 -0.067370 0.084018 0.087754 35O 1px -0.052564 0.100227 -0.056150 0.022974 -0.017072 0.017497 35O 1py 0.138897 -0.033080 0.058746 -0.035126 0.047310 0.060179 35O 2pz -0.073131 -0.134674 0.030822 -0.057996 0.072965 0.075075 35O 2px -0.043949 0.084066 -0.047439 0.020517 -0.019579 0.011648 35O 2py 0.117854 -0.029751 0.050112 -0.030219 0.039204 0.050543 35O 3pz -0.054911 -0.098551 0.021962 -0.045220 0.069735 0.074716 35O 3px -0.033749 0.070489 -0.040214 0.014409 -0.024524 0.004101 35O 3py 0.085668 -0.015273 0.039106 -0.022591 0.035712 0.046476 35O 1dz2 -0.000167 -0.000981 0.000162 0.000002 0.000192 -0.000216 35O 1dxz -0.001078 -0.001069 0.000026 -0.000901 0.001179 0.001209 35O 1dyz -0.000191 -0.000713 0.000316 -0.000535 0.001311 0.000984 35O 1dx2y2 -0.001393 0.001253 -0.001040 0.000357 -0.000339 -0.000099 35O 1dxy 0.001369 0.000521 0.000239 -0.000561 0.001012 0.001162 35O 2dz2 0.000345 -0.000237 0.000255 -0.000161 0.001439 0.000712 35O 2dxz -0.002360 -0.002210 -0.000011 -0.001996 0.003895 0.003328 35O 2dyz -0.001420 0.002036 -0.001462 -0.000981 0.003025 0.002744 35O 2dx2y2 -0.002571 0.002304 -0.001975 0.000802 -0.002375 -0.001507 35O 2dxy 0.003504 0.002422 0.000608 -0.000977 0.001631 0.002119 35O 1f0 0.000243 0.000238 -0.000016 0.000216 -0.000359 -0.000504 35O 1f+1 -0.000408 -0.000929 0.000250 -0.000100 0.000090 -0.000010 35O 1f-1 -0.000582 -0.000484 0.000008 0.000290 -0.000648 -0.000708 35O 1f+2 -0.000784 0.000102 -0.000277 -0.000247 0.000539 0.000714 35O 1f-2 -0.000216 -0.000678 0.000188 -0.000197 0.000208 0.000306 35O 1f+3 0.001196 -0.000280 0.000492 -0.000100 0.000182 0.000292 35O 1f-3 -0.000166 -0.000446 0.000106 0.000115 -0.000177 -0.000337 102 103 104 105 106 107 -0.01520 -0.00746 -0.00704 0.00506 0.00862 0.02099 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000090 0.000033 -0.000029 -0.004407 -0.002163 -0.004531 0Cu 2s 0.000324 -0.000131 0.000088 0.013599 0.006559 0.015132 0Cu 3s -0.000629 0.000210 -0.000239 -0.034752 -0.017261 -0.033766 0Cu 4s -0.001257 0.000607 -0.000283 -0.036746 -0.016682 -0.051914 0Cu 5s 0.004791 0.000641 -0.000792 -0.242786 -0.144956 0.017424 0Cu 6s 0.020096 0.015407 0.005405 1.211834 0.604940 1.545774 0Cu 1pz -0.000097 -0.005685 0.002840 0.000459 0.000458 -0.002559 0Cu 1px 0.000173 -0.002398 -0.000202 -0.001313 -0.001259 0.007800 0Cu 1py 0.000026 0.002523 0.005983 -0.000186 -0.000191 0.001796 0Cu 2pz 0.000283 0.015863 -0.007891 -0.001416 -0.001335 0.007068 0Cu 2px -0.000487 0.006692 0.000530 0.004026 0.003691 -0.021605 0Cu 2py -0.000061 -0.007028 -0.016734 0.000619 0.000573 -0.005096 0Cu 3pz -0.000053 0.003520 -0.002049 0.001264 0.000429 0.002393 0Cu 3px -0.000063 0.001466 0.000403 -0.003368 -0.001365 -0.006682 0Cu 3py -0.000125 -0.001677 -0.003359 -0.000965 -0.000327 -0.000349 0Cu 1dz2 -0.059608 -0.003084 0.000814 0.018131 0.009905 0.006112 0Cu 1dxz -0.026882 0.004542 -0.000943 0.021967 0.012519 0.007429 0Cu 1dyz 0.026183 0.000310 0.001541 0.004289 0.002862 0.002656 0Cu 1dx2y2 -0.042461 0.002004 0.001062 -0.031462 -0.018621 -0.012639 0Cu 1dxy -0.007415 -0.000339 -0.004703 -0.015926 -0.009198 -0.009184 0Cu 2dz2 -0.030660 -0.001238 -0.000029 0.010275 0.005583 0.003221 0Cu 2dxz -0.013816 0.001811 -0.000035 0.012453 0.007053 0.003865 0Cu 2dyz 0.013288 -0.000150 0.000647 0.002464 0.001584 0.001278 0Cu 2dx2y2 -0.021937 0.000574 0.000426 -0.017676 -0.010372 -0.006465 0Cu 2dxy -0.003892 0.000283 -0.001577 -0.008887 -0.005092 -0.004687 0Cu 3dz2 -0.011041 -0.003935 0.002947 0.000031 0.000157 0.004285 0Cu 3dxz -0.004887 0.005300 -0.003578 0.000906 0.000518 0.006475 0Cu 3dyz 0.005724 0.001950 0.001739 -0.000371 0.000080 0.001583 0Cu 3dx2y2 -0.007441 0.003782 0.001229 -0.002240 -0.001327 -0.010359 0Cu 3dxy -0.001149 -0.003232 -0.007222 -0.000751 -0.000467 -0.004148 0Cu 4pz -0.000193 -0.071878 0.034296 -0.011580 -0.003968 -0.028256 0Cu 4px -0.001016 -0.030678 -0.003643 0.034466 0.014961 0.082236 0Cu 4py 0.001591 0.029458 0.072614 0.014395 0.005777 0.008420 0Cu 4dz2 0.104900 0.041312 -0.007966 -0.008647 -0.014126 0.081983 0Cu 4dxz 0.048425 -0.081693 0.047238 -0.040438 -0.033906 0.083021 0Cu 4dyz -0.054613 -0.047884 -0.004534 0.012581 0.002887 0.028862 0Cu 4dx2y2 0.062590 -0.029606 -0.029581 0.065078 0.052070 -0.112160 0Cu 4dxy 0.005789 0.026375 0.090463 -0.010146 0.004807 -0.056838 0Cu 1f0 -0.000029 -0.000961 -0.000381 -0.000192 -0.000093 -0.000162 0Cu 1f+1 0.000027 -0.000424 0.000070 0.000143 0.000065 0.000097 0Cu 1f-1 0.000000 0.000395 -0.001282 0.000013 0.000006 0.000008 0Cu 1f+2 0.000002 -0.000938 -0.000089 0.000242 0.000108 0.000162 0Cu 1f-2 -0.000003 -0.000213 -0.000606 0.000063 0.000025 0.000009 0Cu 1f+3 -0.000010 0.000409 -0.000139 0.000272 0.000124 0.000178 0Cu 1f-3 -0.000013 0.000017 0.000399 0.000124 0.000051 0.000036 1Cu 1s -0.000087 -0.000023 0.000025 -0.004404 -0.002215 0.004500 1Cu 2s 0.000316 0.000102 -0.000074 0.013578 0.006717 -0.015032 1Cu 3s -0.000605 -0.000125 0.000210 -0.034753 -0.017669 0.033527 1Cu 4s -0.001238 -0.000552 0.000232 -0.036578 -0.017114 0.051605 1Cu 5s 0.004736 -0.000812 0.001068 -0.244810 -0.143862 -0.016610 1Cu 6s 0.020006 -0.014259 -0.004269 1.213151 0.612773 -1.542763 1Cu 1pz 0.000077 -0.005658 0.002862 -0.000463 -0.000442 -0.002572 1Cu 1px -0.000179 -0.002435 -0.000196 0.001336 0.001178 0.007865 1Cu 1py -0.000009 0.002580 0.005969 0.000170 0.000187 0.001809 1Cu 2pz -0.000230 0.015784 -0.007953 0.001431 0.001294 0.007104 1Cu 2px 0.000503 0.006794 0.000513 -0.004088 -0.003465 -0.021791 1Cu 2py 0.000014 -0.007188 -0.016691 -0.000577 -0.000559 -0.005130 1Cu 3pz 0.000071 0.003537 -0.002063 -0.001290 -0.000459 0.002389 1Cu 3px 0.000073 0.001478 0.000403 0.003341 0.001413 -0.006699 1Cu 3py 0.000109 -0.001708 -0.003386 0.000996 0.000327 -0.000358 1Cu 1dz2 -0.059460 0.003420 -0.000729 0.018154 0.010027 -0.006059 1Cu 1dxz -0.026984 -0.004324 0.000973 0.021933 0.012547 -0.007185 1Cu 1dyz 0.026724 -0.000512 -0.001399 0.004378 0.002834 -0.002777 1Cu 1dx2y2 -0.042462 -0.001777 -0.001011 -0.031493 -0.018570 0.012401 1Cu 1dxy -0.007215 0.000684 0.004669 -0.015890 -0.009173 0.008970 1Cu 2dz2 -0.030597 0.001410 0.000069 0.010302 0.005658 -0.003198 1Cu 2dxz -0.013878 -0.001698 0.000061 0.012439 0.007074 -0.003736 1Cu 2dyz 0.013573 0.000044 -0.000576 0.002529 0.001572 -0.001363 1Cu 2dx2y2 -0.021945 -0.000453 -0.000401 -0.017709 -0.010347 0.006335 1Cu 2dxy -0.003799 -0.000105 0.001559 -0.008866 -0.005074 0.004565 1Cu 3dz2 -0.010861 0.004010 -0.002901 -0.000089 0.000098 -0.004214 1Cu 3dxz -0.004873 -0.005269 0.003517 0.000871 0.000516 -0.006429 1Cu 3dyz 0.005945 -0.001956 -0.001655 -0.000526 0.000038 -0.001411 1Cu 3dx2y2 -0.007385 -0.003749 -0.001213 -0.002119 -0.001353 0.010339 1Cu 3dxy -0.000993 0.003321 0.007238 -0.000794 -0.000512 0.004207 1Cu 4pz -0.000186 -0.072031 0.034394 0.011858 0.004261 -0.028333 1Cu 4px 0.000831 -0.030900 -0.003579 -0.034136 -0.015529 0.082629 1Cu 4py -0.001360 0.030144 0.072884 -0.014883 -0.005719 0.008527 1Cu 4dz2 0.103773 -0.041675 0.008526 -0.006412 -0.012929 -0.085027 1Cu 4dxz 0.048816 0.081455 -0.047356 -0.041284 -0.034640 -0.082372 1Cu 4dyz -0.054702 0.047723 0.003937 0.017079 0.004700 -0.034541 1Cu 4dx2y2 0.062319 0.028221 0.028791 0.065349 0.052880 0.111938 1Cu 4dxy 0.005226 -0.027181 -0.090275 -0.007133 0.005911 0.053849 1Cu 1f0 0.000022 -0.000961 -0.000386 0.000195 0.000090 -0.000161 1Cu 1f+1 -0.000029 -0.000425 0.000067 -0.000140 -0.000065 0.000095 1Cu 1f-1 0.000001 0.000402 -0.001281 -0.000012 -0.000010 0.000009 1Cu 1f+2 -0.000008 -0.000940 -0.000094 -0.000240 -0.000112 0.000162 1Cu 1f-2 0.000004 -0.000210 -0.000608 -0.000058 -0.000028 0.000008 1Cu 1f+3 0.000013 0.000410 -0.000137 -0.000270 -0.000128 0.000176 1Cu 1f-3 0.000012 0.000017 0.000399 -0.000126 -0.000053 0.000037 2C 1s 0.000302 0.001939 -0.001643 0.011793 0.004710 0.000994 2C 2s 0.000498 0.004261 -0.003834 0.026424 0.010676 0.002232 2C 3s 0.002075 -0.009083 0.011677 -0.068948 -0.030026 -0.006600 2C 4s -0.020187 -0.002435 -0.020668 0.043387 0.028998 0.006935 2C 5s 0.177141 0.034800 0.116948 -1.130683 -0.579179 -0.131304 2C 1pz -0.004779 -0.007916 0.006540 -0.000066 -0.000281 0.004862 2C 1px -0.001581 -0.001312 0.002386 0.001433 -0.001947 -0.010512 2C 1py -0.000262 -0.006013 -0.000293 -0.007980 0.006587 -0.000014 2C 2pz -0.002346 -0.007260 0.006153 -0.014938 -0.005718 -0.004070 2C 2px -0.000947 -0.003213 0.000598 -0.003599 -0.000770 -0.000585 2C 2py -0.002337 -0.002706 0.004613 -0.010578 0.000521 -0.005250 2C 3pz 0.032062 0.031133 0.035344 -0.009172 -0.041536 -0.027617 2C 3px 0.012179 0.016903 0.026307 0.018895 -0.021362 0.093486 2C 3py -0.014967 -0.052046 -0.040944 -0.098377 0.015281 0.033921 2C 1dz2 0.006332 0.008107 0.004310 0.002086 -0.006552 0.000131 2C 1dxz 0.005062 0.006523 0.003589 0.002066 -0.005114 -0.000104 2C 1dyz -0.005225 -0.006568 -0.003879 -0.003427 0.004709 -0.000806 2C 1dx2y2 0.001810 0.002255 0.001032 0.000937 -0.001617 -0.000446 2C 1dxy -0.002016 -0.002578 -0.001582 -0.001195 0.001856 0.000834 2C 2dz2 0.021713 0.024996 0.014900 0.003244 -0.021692 -0.007459 2C 2dxz 0.016211 0.019035 0.011879 0.003687 -0.017560 0.006790 2C 2dyz -0.018589 -0.022094 -0.010275 -0.014205 0.013817 -0.000026 2C 2dx2y2 0.007941 0.008012 0.003061 0.004678 -0.002914 0.004564 2C 2dxy -0.005350 -0.006968 -0.003672 -0.004653 0.005174 0.001489 2C 1f0 0.002858 0.003152 0.001499 0.001813 -0.002068 -0.000090 2C 1f+1 0.000553 0.000461 0.000131 -0.000429 -0.000612 0.000372 2C 1f-1 0.000365 0.000821 0.000187 0.002045 0.000278 -0.000284 2C 1f+2 0.003029 0.003250 0.001918 0.000885 -0.002778 0.000039 2C 1f-2 0.000724 0.001106 0.000282 0.002925 0.000383 0.001260 2C 1f+3 0.000129 -0.000010 0.000340 -0.001930 -0.000994 0.000329 2C 1f-3 -0.002150 -0.002285 -0.001611 0.000758 0.002668 0.000616 3C 1s 0.000081 0.001698 0.001896 0.011862 0.004771 -0.000854 3C 2s 0.000361 0.003954 0.004159 0.026592 0.010825 -0.001915 3C 3s -0.004294 -0.012230 -0.008484 -0.069765 -0.031155 0.006258 3C 4s 0.020627 0.021761 -0.003465 0.046323 0.032599 -0.007823 3C 5s -0.192708 -0.110032 0.016618 -1.160125 -0.575466 0.115471 3C 1pz -0.000197 0.000410 -0.005653 -0.007532 0.006582 0.002731 3C 1px 0.000690 -0.000742 -0.003015 -0.002910 0.001958 -0.011486 3C 1py -0.004572 0.006889 0.007546 -0.000563 0.000946 -0.000000 3C 2pz 0.001294 -0.004174 -0.002510 -0.011918 0.000225 0.002786 3C 2px 0.000391 -0.003381 -0.001625 -0.006051 -0.001638 0.003547 3C 2py -0.000427 0.005956 0.007470 0.017103 0.005764 -0.004576 3C 3pz 0.017174 0.041984 -0.057425 -0.098753 0.019027 -0.033549 3C 3px -0.002742 0.012186 -0.007660 -0.045368 -0.004816 0.077455 3C 3py 0.026681 0.037174 -0.024828 0.003732 0.037977 0.025815 3C 1dz2 0.004497 0.002877 -0.005845 -0.001820 0.004548 -0.000723 3C 1dxz 0.000490 0.000258 -0.000569 -0.000479 0.000387 0.000846 3C 1dyz -0.005849 -0.004396 0.007589 0.004034 -0.005414 -0.000262 3C 1dx2y2 0.006567 0.004621 -0.008583 -0.002791 0.006732 0.000096 3C 1dxy 0.000033 -0.000074 -0.000029 0.000597 0.000268 0.000154 3C 2dz2 0.016279 0.009692 -0.018250 -0.005615 0.012885 0.000389 3C 2dxz 0.003602 0.000659 -0.003420 -0.003500 -0.000201 -0.000028 3C 2dyz -0.019795 -0.011970 0.024871 0.016061 -0.016503 0.001277 3C 2dx2y2 0.021322 0.015698 -0.024735 -0.002416 0.023824 0.001312 3C 2dxy 0.000208 0.001196 0.000110 0.004686 0.002039 -0.010291 3C 1f0 0.000883 0.000656 -0.001185 -0.000910 0.000713 -0.000574 3C 1f+1 0.002432 0.001837 -0.002512 0.001428 0.003260 -0.000234 3C 1f-1 -0.003248 -0.001764 0.003704 0.002598 -0.002306 0.000302 3C 1f+2 0.000138 -0.000049 -0.000640 -0.003001 -0.000935 0.001219 3C 1f-2 -0.001962 -0.001269 0.002148 0.000733 -0.001828 -0.000555 3C 1f+3 -0.000418 -0.000021 0.000699 0.001721 0.000281 -0.000164 3C 1f-3 0.000910 0.000353 -0.000782 0.000647 0.001011 0.000395 4C 1s -0.000438 -0.001507 0.001576 -0.003557 -0.001355 -0.000395 4C 2s -0.000930 -0.003585 0.003849 -0.008202 -0.003130 -0.000950 4C 3s 0.000147 0.014329 -0.019468 0.041926 0.022406 0.003733 4C 4s 0.010712 -0.048550 0.076366 -0.173621 -0.105117 -0.011260 4C 5s -0.095552 0.066626 -0.221031 -0.048422 -0.029456 0.061700 4C 1pz 0.098375 0.123451 0.061472 0.051774 -0.080707 -0.006639 4C 1px 0.064626 0.079967 0.042149 0.028327 -0.056246 0.034756 4C 1py -0.165766 -0.204516 -0.112149 -0.055363 0.153325 0.004637 4C 2pz 0.097882 0.119647 0.080166 0.020217 -0.105603 0.016900 4C 2px 0.065263 0.084129 0.045719 0.020774 -0.063534 -0.054758 4C 2py -0.170937 -0.219441 -0.111722 -0.080379 0.144521 -0.014308 4C 3pz 0.155111 0.205188 -0.029528 -0.296386 -0.292119 0.114232 4C 3px 0.077946 0.109136 0.006321 -0.027403 -0.095513 -0.321832 4C 3py -0.140123 -0.152095 -0.162247 -0.294604 0.050825 -0.081455 4C 1dz2 -0.004093 -0.005233 -0.001500 -0.003079 0.003675 0.000628 4C 1dxz -0.001751 -0.001900 -0.000898 0.000303 0.002294 -0.001254 4C 1dyz 0.002105 0.001078 0.002920 -0.002492 -0.003402 -0.000086 4C 1dx2y2 -0.003256 -0.003681 -0.002044 -0.004196 0.002000 -0.000509 4C 1dxy -0.000493 -0.000999 0.000124 -0.002390 -0.000354 -0.001701 4C 2dz2 -0.003870 -0.010411 -0.007396 0.001517 0.010880 0.009595 4C 2dxz -0.001680 -0.004393 -0.004346 0.016093 0.014741 -0.008861 4C 2dyz 0.000375 0.003832 0.000588 -0.016151 -0.010773 0.001806 4C 2dx2y2 -0.002559 -0.009085 -0.002664 -0.027699 -0.011910 -0.004513 4C 2dxy -0.001010 -0.001833 -0.000724 -0.019056 -0.009768 -0.007319 4C 1f0 -0.000300 0.000468 -0.000418 0.002011 0.000744 0.000347 4C 1f+1 0.000262 0.001538 -0.000765 0.004399 0.001608 -0.000242 4C 1f-1 -0.000215 0.000021 -0.000476 0.001074 0.000792 0.000975 4C 1f+2 -0.000607 -0.001353 0.000805 -0.003412 -0.001623 0.000817 4C 1f-2 -0.001026 -0.001404 -0.000850 -0.000255 0.001383 -0.001743 4C 1f+3 0.001152 0.001689 0.001041 0.000186 -0.001758 0.000735 4C 1f-3 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0.002045 0.001144 0.000230 9C 1f-3 0.002115 -0.002289 -0.001566 -0.000519 -0.002560 0.000611 10H 1s -0.013695 -0.016908 -0.009596 -0.003256 0.013798 -0.004781 10H 2s -0.022275 -0.026262 -0.011428 -0.030656 0.005987 -0.036815 10H 3s -0.106677 -0.101470 -0.115365 0.244697 0.246401 0.041711 10H 1pz 0.001214 0.001460 0.001729 -0.002107 -0.003020 -0.000957 10H 1px -0.001406 -0.001220 -0.002133 0.007057 0.005347 0.003512 10H 1py 0.000888 0.000872 0.001081 -0.002963 -0.002398 -0.000719 11H 1s 0.031284 0.038809 0.020619 0.014852 -0.027469 0.001342 11H 2s 0.039851 0.048150 0.023464 -0.003198 -0.037840 0.002943 11H 3s 0.154948 0.266792 0.132169 0.464972 -0.062019 0.034853 11H 1pz -0.004373 -0.006917 -0.002911 -0.007752 0.003259 -0.000648 11H 1px -0.001638 -0.002751 -0.001131 -0.004540 0.000711 0.000549 11H 1py -0.000164 0.000356 0.000182 0.007050 0.002351 0.000606 12H 1s -0.016547 -0.020508 -0.011362 -0.004464 0.016235 0.004489 12H 2s -0.027521 -0.034204 -0.015102 -0.028036 0.014937 0.018528 12H 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0.004101 0.005541 -0.007393 30O 1f0 0.000119 0.000332 -0.000003 0.000068 0.000243 -0.000401 30O 1f+1 -0.000707 -0.000392 0.001059 0.000426 -0.000519 -0.000112 30O 1f-1 -0.000419 -0.000091 0.000451 0.000192 -0.000226 -0.000176 30O 1f+2 0.000266 0.000341 -0.000245 -0.000178 0.000139 0.000002 30O 1f-2 0.000113 -0.000031 -0.000365 -0.000497 -0.000146 0.000678 30O 1f+3 0.000446 0.000371 -0.000533 0.000026 0.000490 -0.000221 30O 1f-3 -0.000184 -0.000245 0.000204 -0.000210 -0.000315 0.000316 31O 1s 0.000349 -0.003403 -0.001820 0.009611 0.004705 0.007854 31O 2s 0.000892 -0.008411 -0.004472 0.023791 0.011649 0.019596 31O 3s -0.002139 0.016534 0.008473 -0.046088 -0.022883 -0.039936 31O 4s 0.000836 0.006308 0.005726 -0.038906 -0.018368 -0.021048 31O 5s -0.005199 0.091447 0.036486 0.021281 0.034892 -0.006887 31O 1pz 0.087519 -0.071902 0.109768 -0.037065 0.097729 0.012697 31O 1px 0.013307 -0.012627 0.015995 -0.003640 0.016238 -0.026407 31O 1py 0.058755 -0.024857 0.087583 -0.049357 0.054192 -0.008814 31O 2pz 0.079637 -0.063105 0.092098 -0.026586 0.088694 0.008794 31O 2px 0.012742 -0.011320 0.014454 -0.002309 0.012976 -0.024982 31O 2py 0.051509 -0.018330 0.074382 -0.049333 0.040217 -0.003292 31O 3pz 0.079880 -0.095855 0.123441 0.014151 0.141072 0.111450 31O 3px 0.008040 -0.012399 0.033825 -0.119673 -0.040994 -0.082092 31O 3py 0.058793 -0.021072 0.125688 -0.111348 0.037999 -0.138963 31O 1dz2 -0.002133 0.001284 -0.002400 0.000969 -0.001405 -0.000002 31O 1dxz 0.000844 -0.000714 0.001219 -0.000121 0.000921 -0.000017 31O 1dyz 0.000680 0.000062 0.000860 -0.000022 0.000538 -0.000370 31O 1dx2y2 -0.000776 0.000694 -0.000546 0.000022 -0.000509 -0.000277 31O 1dxy 0.000976 -0.000700 0.001253 -0.000541 0.000623 0.000082 31O 2dz2 -0.007622 0.004823 -0.010500 0.001391 -0.006990 -0.001657 31O 2dxz 0.003117 -0.000237 0.003973 -0.005996 -0.000478 -0.006714 31O 2dyz 0.001776 -0.002630 0.002931 -0.003563 -0.000508 -0.003891 31O 2dx2y2 -0.002756 0.002097 -0.004591 0.003945 -0.000762 0.002731 31O 2dxy 0.003316 -0.003937 0.001859 0.004165 0.005505 0.007483 31O 1f0 -0.000114 0.000330 0.000003 -0.000074 -0.000238 -0.000406 31O 1f+1 0.000706 -0.000396 0.001056 -0.000427 0.000521 -0.000108 31O 1f-1 0.000419 -0.000092 0.000449 -0.000192 0.000226 -0.000174 31O 1f+2 -0.000264 0.000342 -0.000242 0.000177 -0.000138 0.000001 31O 1f-2 -0.000117 -0.000027 -0.000371 0.000503 0.000139 0.000685 31O 1f+3 -0.000445 0.000376 -0.000531 -0.000027 -0.000490 -0.000228 31O 1f-3 0.000179 -0.000244 0.000199 0.000214 0.000312 0.000322 32O 1s 0.000824 0.000154 -0.000074 0.014520 0.007935 -0.024770 32O 2s 0.002052 0.000390 -0.000119 0.036676 0.020117 -0.062048 32O 3s -0.004008 -0.000811 -0.000677 -0.079771 -0.044852 0.127899 32O 4s -0.002121 -0.000313 0.005344 -0.005275 0.002413 0.053581 32O 5s -0.020801 -0.005736 -0.021634 -0.421993 -0.250473 0.585503 32O 1pz 0.001219 0.007977 -0.004615 -0.006597 -0.004668 0.013101 32O 1px 0.002535 0.003464 -0.002104 0.016514 0.012190 -0.035034 32O 1py -0.000949 -0.006124 -0.011405 -0.031583 -0.017897 0.059887 32O 2pz 0.000165 0.003599 -0.001265 -0.010355 -0.006076 0.014295 32O 2px 0.001772 0.000858 -0.001578 0.025932 0.015670 -0.036888 32O 2py -0.000635 -0.003644 -0.006371 -0.030580 -0.016525 0.048627 32O 3pz 0.001769 0.036175 -0.019937 0.015386 0.006358 0.007729 32O 3px 0.006976 0.022955 -0.003804 -0.051859 -0.022412 -0.007171 32O 3py -0.005707 -0.017752 -0.034392 -0.054405 -0.031930 0.114720 32O 1dz2 0.000198 0.000283 -0.000113 0.000506 0.000313 -0.000944 32O 1dxz 0.000149 -0.000314 0.000146 0.000187 0.000148 -0.000416 32O 1dyz -0.000064 -0.000100 -0.000151 -0.000064 -0.000031 0.000088 32O 1dx2y2 0.000092 -0.000160 0.000027 0.000440 0.000184 -0.000648 32O 1dxy -0.000060 0.000133 0.000427 0.000182 0.000085 -0.000216 32O 2dz2 0.000742 0.000726 -0.000106 0.002621 0.001680 -0.005030 32O 2dxz 0.000535 -0.001134 0.000239 0.002798 0.001695 -0.004101 32O 2dyz -0.000654 0.001537 -0.000612 0.000108 0.000030 0.000010 32O 2dx2y2 0.000758 -0.000113 0.000414 -0.002480 -0.001292 0.001039 32O 2dxy 0.000017 0.001063 0.000278 -0.001074 -0.000571 0.001816 32O 1f0 -0.000084 0.000090 -0.000042 -0.000202 -0.000083 0.000087 32O 1f+1 0.000094 0.000082 -0.000081 0.000109 0.000058 -0.000033 32O 1f-1 0.000006 0.000020 -0.000169 -0.000356 -0.000159 0.000357 32O 1f+2 0.000045 0.000045 0.000037 0.000212 0.000101 -0.000149 32O 1f-2 -0.000013 -0.000153 -0.000012 -0.000160 -0.000049 0.000151 32O 1f+3 -0.000068 0.000082 0.000140 0.000223 0.000112 -0.000240 32O 1f-3 -0.000045 0.000092 0.000092 0.000190 0.000105 -0.000184 33O 1s 0.000109 -0.002016 0.003375 0.009417 0.004592 0.006477 33O 2s 0.000262 -0.004974 0.008349 0.023267 0.011332 0.016163 33O 3s -0.000301 0.009586 -0.016622 -0.044339 -0.021735 -0.032796 33O 4s -0.001414 0.006021 -0.005332 -0.042740 -0.020453 -0.020333 33O 5s -0.001723 0.039478 -0.086341 0.028254 0.038850 0.013664 33O 1pz 0.051690 -0.077472 -0.018241 0.042841 -0.045632 0.012618 33O 1px 0.035698 -0.047152 -0.024586 0.020792 -0.036281 -0.028630 33O 1py -0.085483 0.106108 0.069159 -0.028382 0.097332 0.005208 33O 2pz 0.045579 -0.065692 -0.012388 0.043494 -0.032946 0.005428 33O 2px 0.032499 -0.039342 -0.021516 0.017282 -0.033655 -0.024594 33O 2py -0.077841 0.089688 0.060783 -0.021150 0.086452 0.000079 33O 3pz 0.055348 -0.124095 -0.003217 0.116529 -0.023029 0.145066 33O 3px 0.033598 -0.043899 -0.043875 -0.087132 -0.100539 -0.108421 33O 3py -0.075586 0.126207 0.091935 -0.033530 0.110488 0.064914 33O 1dz2 -0.001751 0.001692 0.001297 -0.000525 0.001143 0.000425 33O 1dxz 0.000272 -0.000485 -0.000340 0.000461 -0.000129 -0.000148 33O 1dyz 0.001354 -0.001703 -0.000443 0.000364 -0.000955 0.000358 33O 1dx2y2 0.000006 -0.000171 -0.000295 -0.000296 -0.000316 -0.000248 33O 1dxy -0.001546 0.002010 0.000950 -0.000699 0.001172 -0.000238 33O 2dz2 -0.006054 0.008380 0.004198 -0.001986 0.004871 0.000712 33O 2dxz 0.000054 0.002402 -0.001915 -0.006536 -0.003989 -0.008918 33O 2dyz 0.004307 -0.004986 -0.004813 0.001149 -0.003234 0.000410 33O 2dx2y2 0.000307 0.000249 0.001448 0.004585 0.002639 0.006123 33O 2dxy -0.005765 0.007341 0.002158 -0.002121 0.004306 -0.001301 33O 1f0 -0.000258 0.000220 0.000051 -0.000218 0.000068 -0.000169 33O 1f+1 0.000468 -0.000465 -0.000604 -0.000120 -0.000546 -0.000516 33O 1f-1 0.000198 -0.000400 0.000133 0.000035 -0.000165 0.000205 33O 1f+2 0.000012 -0.000235 0.000056 0.000388 0.000156 0.000547 33O 1f-2 -0.000619 0.000798 0.000364 -0.000265 0.000447 -0.000256 33O 1f+3 0.000045 -0.000077 0.000087 0.000087 0.000096 0.000241 33O 1f-3 -0.000464 0.000712 0.000218 -0.000249 0.000328 -0.000079 34O 1s 0.000305 -0.003306 -0.001877 0.009320 0.004539 -0.006366 34O 2s 0.000786 -0.008180 -0.004586 0.023029 0.011219 -0.015884 34O 3s -0.002062 0.016423 0.008115 -0.043877 -0.021788 0.032155 34O 4s 0.001577 0.004863 0.009170 -0.041730 -0.018887 0.020311 34O 5s -0.000258 0.074400 0.032867 0.022454 0.037604 -0.011986 34O 1pz 0.085227 -0.068038 0.107297 -0.035339 0.094997 0.005775 34O 1px 0.017585 -0.021045 0.017951 -0.002571 0.021759 -0.029239 34O 1py 0.058477 -0.025741 0.087029 -0.050608 0.053294 0.003597 34O 2pz 0.077592 -0.059938 0.090672 -0.025875 0.084441 0.007199 34O 2px 0.016735 -0.021490 0.015119 0.001442 0.024426 -0.021728 34O 2py 0.052016 -0.019438 0.073518 -0.047888 0.042009 -0.002699 34O 3pz 0.076754 -0.082218 0.132785 -0.066124 0.095909 -0.022139 34O 3px 0.021245 -0.049642 0.006831 0.116360 0.087012 -0.158350 34O 3py 0.056463 -0.019935 0.119770 -0.070431 0.060205 0.086070 34O 1dz2 -0.000396 0.000213 -0.000097 0.000294 0.000004 0.000159 34O 1dxz -0.002107 0.001155 -0.002653 0.001010 -0.001514 -0.000306 34O 1dyz 0.000735 -0.000165 0.000823 -0.000140 0.000487 0.000085 34O 1dx2y2 -0.000868 0.000582 -0.000786 -0.000044 -0.000693 0.000147 34O 1dxy -0.001215 0.001177 -0.001320 0.000489 -0.000877 0.000594 34O 2dz2 -0.001435 0.002258 -0.002745 -0.002699 -0.003247 0.004757 34O 2dxz -0.007206 0.004930 -0.008946 0.000967 -0.006438 0.001156 34O 2dyz 0.001835 -0.003721 0.001810 0.000028 0.001407 -0.000458 34O 2dx2y2 -0.003094 0.000132 -0.006275 0.007404 0.001078 -0.008561 34O 2dxy -0.004295 0.003143 -0.004362 -0.000237 -0.004436 0.002846 34O 1f0 0.000480 -0.000164 0.000730 -0.000121 0.000431 -0.000013 34O 1f+1 0.000128 0.000118 0.000337 -0.000243 -0.000052 0.000500 34O 1f-1 0.000013 0.000049 -0.000180 0.000116 -0.000036 -0.000167 34O 1f+2 -0.000572 0.000505 -0.000675 0.000180 -0.000484 0.000070 34O 1f-2 0.000243 -0.000040 0.000280 0.000031 0.000198 0.000112 34O 1f+3 0.000356 -0.000135 0.000488 -0.000398 0.000121 0.000392 34O 1f-3 0.000401 -0.000579 0.000406 0.000145 0.000480 -0.000491 35O 1s 0.000126 -0.001859 0.003324 0.009707 0.004814 -0.008017 35O 2s 0.000294 -0.004534 0.008198 0.024027 0.011926 -0.020008 35O 3s -0.000281 0.008059 -0.015909 -0.046472 -0.023454 0.040897 35O 4s -0.001710 0.008568 -0.007470 -0.039420 -0.018235 0.020246 35O 5s -0.001232 0.029587 -0.079965 0.010434 0.026007 0.015995 35O 1pz 0.053598 -0.078951 -0.021721 0.041436 -0.049193 0.004382 35O 1px 0.033201 -0.045871 -0.016488 0.021858 -0.031012 -0.030939 35O 1py -0.087445 0.108464 0.071466 -0.030648 0.098588 -0.005926 35O 2pz 0.046983 -0.066672 -0.015731 0.041560 -0.037587 0.008107 35O 2px 0.029339 -0.039733 -0.012197 0.020786 -0.022853 -0.026526 35O 2py -0.079624 0.091261 0.063504 -0.020543 0.089465 -0.003117 35O 3pz 0.056939 -0.103307 -0.023597 0.036816 -0.066418 -0.075967 35O 3px 0.034141 -0.071584 -0.010533 0.160134 0.032602 -0.156741 35O 3py -0.077140 0.125630 0.091245 0.007550 0.135005 -0.105247 35O 1dz2 -0.000761 0.000587 0.000391 -0.000136 0.000452 0.000008 35O 1dxz -0.001313 0.001330 0.001055 -0.000308 0.000913 -0.000283 35O 1dyz -0.000044 0.000060 0.000485 -0.000133 0.000126 -0.000285 35O 1dx2y2 -0.001825 0.002124 0.001015 -0.000931 0.001140 0.000063 35O 1dxy 0.001268 -0.001745 -0.000649 0.000213 -0.001135 -0.000263 35O 2dz2 -0.002886 0.005865 0.000790 -0.004976 -0.000006 0.006172 35O 2dxz -0.004505 0.005367 0.003881 -0.001457 0.003647 -0.000623 35O 2dyz -0.000402 0.000452 -0.001994 -0.000374 0.000419 0.000406 35O 2dx2y2 -0.006362 0.007995 0.005255 0.003421 0.008407 -0.006422 35O 2dxy 0.004799 -0.005801 -0.002078 0.005906 -0.000816 -0.007437 35O 1f0 0.000352 -0.000519 -0.000423 0.000013 -0.000426 0.000189 35O 1f+1 -0.000045 0.000093 -0.000136 -0.000318 -0.000147 0.000424 35O 1f-1 -0.000209 0.000209 0.000265 -0.000256 0.000061 0.000209 35O 1f+2 -0.000333 0.000290 0.000189 0.000091 0.000316 -0.000095 35O 1f-2 -0.000150 0.000037 0.000276 0.000059 0.000149 -0.000306 35O 1f+3 0.000859 -0.001141 -0.000529 0.000174 -0.000796 0.000059 35O 1f-3 -0.000244 0.000513 -0.000098 -0.000459 -0.000084 0.000749 108 109 110 111 112 113 0.03952 0.05545 0.05633 0.06250 0.07332 0.10608 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.007442 0.000072 0.000424 -0.011494 0.000252 -0.000081 0Cu 2s 0.023296 -0.000230 -0.001326 0.036887 -0.000830 0.000308 0Cu 3s -0.058143 0.000558 0.003326 -0.088308 0.001899 -0.000537 0Cu 4s -0.066403 0.000710 0.004022 -0.114646 0.002755 -0.001306 0Cu 5s 0.345821 -0.008345 0.010230 0.849969 -0.014812 0.037426 0Cu 6s -0.043426 0.049008 -0.507710 -0.532457 -0.000616 -0.077511 0Cu 1pz 0.010599 -0.003842 -0.000771 0.008016 0.000002 -0.000170 0Cu 1px -0.033168 -0.001283 -0.000198 -0.025098 0.000269 0.000064 0Cu 1py -0.007007 0.000866 -0.004269 -0.005093 0.000085 -0.000552 0Cu 2pz -0.029806 0.010544 0.002246 -0.022566 0.000047 0.000761 0Cu 2px 0.093385 0.003570 0.000559 0.070611 -0.000754 -0.000121 0Cu 2py 0.019928 -0.002495 0.011832 0.014204 -0.000219 0.001715 0Cu 3pz -0.004409 0.004915 -0.000409 -0.003375 -0.000483 -0.001839 0Cu 3px 0.012823 0.001176 0.000174 0.011186 -0.000117 -0.000283 0Cu 3py 0.000783 0.000093 0.004340 0.003618 -0.000240 -0.001402 0Cu 1dz2 0.037406 0.000369 0.000524 0.046126 -0.008761 -0.000022 0Cu 1dxz 0.051067 -0.001727 -0.001785 0.061664 -0.001552 -0.000550 0Cu 1dyz 0.009465 -0.001943 0.000152 0.011866 -0.018090 0.000357 0Cu 1dx2y2 -0.075684 -0.000722 0.000896 -0.092075 -0.002209 -0.000633 0Cu 1dxy -0.028540 0.000831 -0.001281 -0.040140 -0.006773 0.001464 0Cu 2dz2 0.019471 0.002502 0.001149 0.023740 -0.004511 0.000388 0Cu 2dxz 0.026345 -0.004187 -0.002528 0.031859 -0.000843 -0.001442 0Cu 2dyz 0.005088 -0.001859 0.001299 0.005964 -0.009842 -0.001007 0Cu 2dx2y2 -0.039086 -0.002202 0.001810 -0.047524 -0.001145 -0.001094 0Cu 2dxy -0.015323 0.001598 -0.005010 -0.020544 -0.003677 0.000461 0Cu 3dz2 0.006907 -0.015713 -0.005143 0.011012 -0.001603 -0.002346 0Cu 3dxz 0.010847 0.021111 0.008897 0.014541 -0.000095 0.007558 0Cu 3dyz 0.001129 0.002941 -0.007898 0.003275 -0.002939 0.011203 0Cu 3dx2y2 -0.015688 0.010908 -0.007678 -0.021565 -0.000105 0.005836 0Cu 3dxy -0.003914 -0.007458 0.027175 -0.009864 -0.000931 0.003001 0Cu 4pz 0.083751 -0.089731 0.000263 0.068161 0.011693 0.032034 0Cu 4px -0.252240 -0.026703 0.014481 -0.230943 0.004335 0.002073 0Cu 4py -0.036652 -0.000425 -0.084886 -0.063437 0.001797 0.019663 0Cu 4dz2 -0.016510 0.025534 0.019282 0.028471 0.120441 -0.031143 0Cu 4dxz -0.044509 -0.104322 0.005550 0.056328 -0.010292 -0.030061 0Cu 4dyz 0.005567 -0.150292 0.017571 0.006293 0.417598 -0.190469 0Cu 4dx2y2 0.071371 -0.045106 -0.024319 -0.086884 0.041606 -0.027566 0Cu 4dxy -0.037605 -0.028505 -0.162755 0.026172 0.149603 -0.090716 0Cu 1f0 -0.000208 0.000052 0.000064 -0.000396 0.000018 -0.000098 0Cu 1f+1 0.000184 0.000150 0.000038 0.000323 -0.000043 -0.000049 0Cu 1f-1 0.000040 0.000055 0.000090 0.000062 -0.000008 -0.000031 0Cu 1f+2 0.000261 -0.000140 -0.000083 0.000490 -0.000004 -0.000040 0Cu 1f-2 0.000162 -0.000078 0.000110 0.000181 -0.000005 0.000037 0Cu 1f+3 0.000326 0.000098 -0.000133 0.000560 -0.000002 0.000005 0Cu 1f-3 0.000311 -0.000018 0.000173 0.000347 0.000005 -0.000025 1Cu 1s -0.007464 0.000033 -0.000483 -0.011442 0.000250 0.000102 1Cu 2s 0.023355 -0.000107 0.001508 0.036750 -0.000845 -0.000241 1Cu 3s -0.058336 0.000258 -0.003790 -0.087849 0.001847 0.000937 1Cu 4s -0.066485 0.000308 -0.004525 -0.114463 0.002979 0.000144 1Cu 5s 0.345538 0.000704 -0.008597 0.850717 -0.014951 0.027150 1Cu 6s -0.042688 -0.042599 0.508234 -0.530907 -0.009903 -0.069403 1Cu 1pz -0.010603 -0.003787 -0.000852 -0.008072 0.000003 0.000159 1Cu 1px 0.033159 -0.001572 -0.000041 0.025136 -0.000261 0.000174 1Cu 1py 0.006997 0.000796 -0.004274 0.005138 -0.000091 0.000576 1Cu 2pz 0.029819 0.010399 0.002480 0.022723 -0.000060 -0.000735 1Cu 2px -0.093361 0.004385 0.000114 -0.070720 0.000736 -0.000564 1Cu 2py -0.019900 -0.002297 0.011854 -0.014330 0.000234 -0.001785 1Cu 3pz 0.004399 0.004796 -0.000443 0.003443 0.000462 0.001856 1Cu 3px -0.012815 0.001254 0.000138 -0.011183 0.000072 0.000298 1Cu 3py -0.000777 0.000118 0.004266 -0.003641 0.000274 0.001415 1Cu 1dz2 0.037345 -0.000824 -0.000237 0.046255 -0.008832 0.000284 1Cu 1dxz 0.051090 0.001145 0.002159 0.061691 -0.001600 -0.000710 1Cu 1dyz 0.009410 0.001801 -0.000076 0.012145 -0.018129 0.000657 1Cu 1dx2y2 -0.075644 0.001621 -0.001372 -0.092104 -0.002200 -0.000510 1Cu 1dxy -0.028576 -0.000432 0.001089 -0.040045 -0.006837 0.001371 1Cu 2dz2 0.019455 -0.002729 -0.000975 0.023760 -0.004510 0.000497 1Cu 2dxz 0.026367 0.003850 0.002698 0.031880 -0.000860 -0.001589 1Cu 2dyz 0.005089 0.001780 -0.001234 0.006082 -0.009764 -0.000868 1Cu 2dx2y2 -0.039073 0.002669 -0.002057 -0.047495 -0.001150 -0.001078 1Cu 2dxy -0.015332 -0.001413 0.004893 -0.020543 -0.003657 0.000314 1Cu 3dz2 0.006776 0.015574 0.005051 0.011467 -0.002077 -0.001906 1Cu 3dxz 0.010782 -0.020983 -0.008645 0.014497 -0.000165 0.007999 1Cu 3dyz 0.000892 -0.002942 0.007732 0.003731 -0.003994 0.011735 1Cu 3dx2y2 -0.015628 -0.010711 0.007554 -0.021875 -0.000028 0.006097 1Cu 3dxy -0.003968 0.007656 -0.027121 -0.009474 -0.001417 0.003704 1Cu 4pz -0.083640 -0.086460 0.001680 -0.069679 -0.011465 -0.031272 1Cu 4px 0.252062 -0.028478 0.015475 0.231484 -0.003717 -0.000400 1Cu 4py 0.036643 -0.000316 -0.082693 0.064003 -0.002273 -0.020174 1Cu 4dz2 -0.016472 -0.025936 -0.018154 0.025609 0.118922 -0.035254 1Cu 4dxz -0.044936 0.103386 -0.007384 0.056226 -0.011060 -0.031302 1Cu 4dyz 0.006045 0.151036 -0.014100 0.004967 0.414257 -0.199475 1Cu 4dx2y2 0.071875 0.044998 0.024904 -0.084030 0.043270 -0.032096 1Cu 4dxy -0.037224 0.027824 0.163973 0.024638 0.150572 -0.097216 1Cu 1f0 0.000207 0.000049 0.000067 0.000391 -0.000019 0.000094 1Cu 1f+1 -0.000183 0.000152 0.000037 -0.000320 0.000044 0.000058 1Cu 1f-1 -0.000042 0.000056 0.000089 -0.000065 0.000008 0.000033 1Cu 1f+2 -0.000262 -0.000135 -0.000085 -0.000491 0.000004 0.000055 1Cu 1f-2 -0.000159 -0.000075 0.000109 -0.000179 0.000006 -0.000039 1Cu 1f+3 -0.000325 0.000103 -0.000136 -0.000556 0.000001 -0.000005 1Cu 1f-3 -0.000312 -0.000015 0.000170 -0.000349 -0.000004 0.000024 2C 1s 0.011364 0.019767 0.022649 -0.007857 0.023139 -0.003668 2C 2s 0.025358 0.044680 0.050692 -0.017715 0.051986 -0.008181 2C 3s -0.059629 -0.126102 -0.127663 0.061854 -0.138178 0.019601 2C 4s 0.004489 0.132225 0.055338 -0.135436 0.109123 -0.013403 2C 5s -1.054197 -2.539936 -2.852408 1.861016 -3.688192 0.787885 2C 1pz -0.001901 0.042478 0.031488 -0.047533 0.053286 -0.002219 2C 1px 0.003073 0.013432 0.010192 -0.021787 0.008413 -0.041410 2C 1py -0.002429 -0.001303 0.022501 -0.007036 0.026380 0.006173 2C 2pz -0.026291 -0.032911 -0.060511 -0.017461 -0.034980 0.001374 2C 2px -0.011074 -0.008317 -0.007538 0.001917 -0.003845 -0.007580 2C 2py -0.009575 -0.015434 -0.045126 -0.014407 -0.033324 -0.004665 2C 3pz -0.029958 0.049049 -0.034445 -0.022264 -0.234744 0.194640 2C 3px 0.037938 0.030960 0.012836 -0.147932 -0.063702 -0.237130 2C 3py -0.069699 -0.147745 -0.124419 0.285677 -0.194572 0.178751 2C 1dz2 -0.000507 -0.001433 -0.001309 0.000472 -0.000191 -0.001699 2C 1dxz -0.000123 -0.000262 0.000099 -0.001159 -0.000070 -0.000441 2C 1dyz -0.000954 -0.001663 -0.002725 0.002373 -0.000414 -0.000103 2C 1dx2y2 -0.000135 0.000086 -0.000106 0.002142 0.000334 0.001688 2C 1dxy -0.000175 -0.000441 -0.001035 0.001353 -0.000189 -0.000715 2C 2dz2 -0.007829 -0.019434 -0.037570 0.010920 -0.038228 0.003602 2C 2dxz -0.003639 -0.002034 -0.023525 0.002149 -0.018919 -0.014191 2C 2dyz -0.010584 -0.040961 -0.037986 0.016935 -0.050391 0.021571 2C 2dx2y2 0.003537 -0.000178 0.016458 0.002117 0.016033 0.014292 2C 2dxy 0.001533 -0.019296 -0.003624 0.001712 -0.013959 -0.017846 2C 1f0 0.000352 0.001474 0.001441 -0.000711 0.001599 0.001760 2C 1f+1 -0.000339 -0.002677 -0.000671 0.000366 -0.002274 -0.000352 2C 1f-1 0.001290 0.003216 0.001459 -0.002666 0.002097 -0.001819 2C 1f+2 0.000154 0.000435 -0.000387 0.000317 0.000176 -0.002419 2C 1f-2 0.002109 0.006487 0.005531 -0.003758 0.006738 -0.000764 2C 1f+3 -0.002093 -0.005436 -0.006641 0.003464 -0.006834 0.001797 2C 1f-3 0.001404 0.003749 0.005766 -0.002676 0.005461 0.001143 3C 1s 0.011712 0.022588 -0.020213 -0.008760 -0.022522 0.004413 3C 2s 0.026119 0.050582 -0.045701 -0.019738 -0.050589 0.009805 3C 3s -0.061860 -0.128865 0.129312 0.067074 0.134227 -0.022403 3C 4s 0.007646 0.065386 -0.139251 -0.139030 -0.106028 0.012987 3C 5s -1.112565 -2.892787 2.645896 2.020494 3.608456 -0.964533 3C 1pz -0.001481 0.020775 0.002254 -0.007375 -0.023017 0.010658 3C 1px -0.003283 0.009904 -0.001290 -0.002697 -0.018934 -0.059865 3C 1py -0.000497 -0.033199 0.045855 0.054856 0.049092 -0.024150 3C 2pz -0.008654 -0.043868 0.013653 -0.010448 0.032231 -0.005089 3C 2px -0.005168 -0.026809 0.012501 -0.007786 0.020045 0.007647 3C 2py 0.028932 0.059556 -0.033658 0.012658 -0.034195 0.002718 3C 3pz -0.063872 -0.118319 0.170030 0.266762 0.177615 -0.028803 3C 3px -0.053082 -0.053768 0.060347 0.180206 0.070461 -0.604322 3C 3py 0.019960 0.041042 0.031782 0.065891 -0.278018 0.097078 3C 1dz2 0.000577 0.001022 -0.000810 -0.002288 0.000339 0.002939 3C 1dxz -0.000096 -0.000298 0.000071 -0.000784 0.000027 -0.003032 3C 1dyz 0.000591 0.002513 -0.001310 -0.002458 0.000125 -0.001214 3C 1dx2y2 0.000641 0.000385 -0.000705 0.001006 -0.000155 -0.003554 3C 1dxy 0.000333 0.001364 -0.000933 -0.000462 -0.000200 -0.001892 3C 2dz2 0.003151 0.010037 -0.013927 -0.009677 -0.010667 0.028300 3C 2dxz -0.006496 -0.019563 0.004061 0.006423 0.015751 -0.029267 3C 2dyz 0.008248 0.032079 -0.043728 -0.016662 -0.046630 0.011773 3C 2dx2y2 0.008654 0.043608 -0.012516 -0.008401 -0.040157 -0.017460 3C 2dxy 0.006989 0.025143 -0.020463 -0.010363 -0.029688 0.007597 3C 1f0 -0.000302 0.001495 0.000695 0.000613 -0.000967 -0.002934 3C 1f+1 0.002467 0.008151 -0.005844 -0.004308 -0.007546 0.001708 3C 1f-1 0.001278 0.003454 -0.003444 -0.002054 -0.003652 0.002267 3C 1f+2 -0.002374 -0.005184 0.006675 0.004324 0.006114 -0.001206 3C 1f-2 0.000061 0.000474 -0.001311 0.000174 -0.001375 -0.000063 3C 1f+3 0.000912 0.003050 -0.002626 -0.001914 -0.003007 -0.004010 3C 1f-3 0.000892 0.001984 -0.003461 -0.001283 -0.003345 0.000280 4C 1s 0.005217 -0.002502 -0.002441 0.000124 -0.002927 0.000058 4C 2s 0.011363 -0.006072 -0.005923 0.001015 -0.006671 0.000052 4C 3s -0.027871 0.013024 0.010941 -0.017723 0.017248 0.001033 4C 4s -0.046434 -0.027777 -0.020305 0.087298 -0.029847 0.012721 4C 5s 0.601061 1.064982 1.322706 -0.704926 0.887253 -0.069170 4C 1pz -0.020696 0.000649 -0.000993 0.001361 -0.001883 0.010874 4C 1px -0.005840 -0.000908 -0.007424 0.006701 0.000869 0.011620 4C 1py -0.008574 0.006391 0.012904 -0.025298 -0.005670 0.003105 4C 2pz -0.004560 -0.012831 -0.062579 0.003487 -0.063334 0.008573 4C 2px -0.012155 0.015004 0.019958 0.014750 -0.004930 0.035369 4C 2py 0.000198 -0.016954 0.008824 -0.016098 -0.047764 0.018777 4C 3pz -0.113149 -0.283485 -0.315103 0.450000 -0.946968 0.338996 4C 3px -0.052677 -0.005308 0.039731 0.146640 -0.135407 0.432998 4C 3py -0.074967 0.006349 -0.266237 0.196346 -0.617151 0.306023 4C 1dz2 -0.003037 0.000075 -0.003215 -0.002766 -0.000154 -0.000437 4C 1dxz -0.001599 0.003119 0.001871 -0.003550 0.001890 0.001493 4C 1dyz -0.004522 -0.005381 -0.004907 -0.001469 -0.001617 -0.000011 4C 1dx2y2 0.001212 -0.003102 -0.005642 0.006885 -0.003165 0.000539 4C 1dxy -0.000937 -0.003261 -0.003629 0.002676 -0.001940 -0.000412 4C 2dz2 -0.001106 0.005635 0.026225 -0.001611 0.024762 -0.009719 4C 2dxz -0.011240 0.004773 0.029517 -0.000170 0.025794 0.017592 4C 2dyz 0.003055 0.020739 0.023070 0.010686 0.018300 0.004740 4C 2dx2y2 0.013231 -0.013270 -0.015527 0.003380 -0.035718 0.002614 4C 2dxy 0.001476 0.004628 0.004698 0.011236 -0.008482 0.020875 4C 1f0 0.000280 0.000667 0.000524 -0.000182 0.000920 -0.001055 4C 1f+1 0.000454 0.000556 0.001575 0.000111 0.002246 0.000754 4C 1f-1 0.000489 0.000264 -0.000997 -0.000134 -0.000604 -0.000118 4C 1f+2 -0.000161 -0.000018 -0.001525 -0.000965 -0.001400 -0.000330 4C 1f-2 -0.000083 0.001255 -0.000196 -0.000081 -0.000109 0.001066 4C 1f+3 -0.000021 -0.001039 -0.000248 0.000036 -0.000423 0.000853 4C 1f-3 0.000619 0.001099 -0.000246 0.000242 0.001998 -0.000651 5C 1s 0.004978 -0.002669 0.002526 0.000386 0.003311 -0.000410 5C 2s 0.010843 -0.006367 0.006126 0.001581 0.007461 -0.000894 5C 3s -0.027276 0.009768 -0.012170 -0.019582 -0.017982 -0.001297 5C 4s -0.041956 -0.005171 0.022680 0.091652 0.020177 -0.002923 5C 5s 0.619490 1.341629 -1.148407 -0.735675 -0.857801 0.238078 5C 1pz -0.002246 0.011047 -0.003196 -0.026444 0.007793 -0.005833 5C 1px -0.004512 0.003021 -0.004846 -0.008091 0.003192 -0.004091 5C 1py 0.024140 0.001975 -0.002142 -0.004473 -0.001368 0.014814 5C 2pz -0.000505 0.006332 0.014258 -0.008110 0.046620 -0.029696 5C 2px 0.016869 -0.030640 0.038355 -0.013506 0.037563 0.027238 5C 2py 0.012794 0.047725 -0.004613 -0.015570 -0.063129 0.031896 5C 3pz -0.070303 -0.233111 -0.016009 0.194882 0.540187 -0.343448 5C 3px -0.008249 -0.213655 0.113680 0.097398 0.414185 0.120900 5C 3py 0.149003 0.267567 -0.285335 -0.524534 -0.908511 0.533360 5C 1dz2 0.000721 0.006181 -0.002912 -0.003691 -0.002374 -0.000512 5C 1dxz -0.001367 0.002628 -0.001346 -0.004862 -0.001490 0.000809 5C 1dyz 0.004192 0.005551 -0.006254 -0.000506 -0.002122 0.000666 5C 1dx2y2 0.002904 -0.001013 0.003199 0.005853 0.001964 0.001504 5C 1dxy 0.002395 0.001624 -0.001207 0.003015 -0.000163 -0.001904 5C 2dz2 -0.010379 -0.003464 -0.006281 -0.003145 -0.014031 -0.013235 5C 2dxz -0.004816 0.014007 -0.006206 -0.005707 -0.025973 0.022407 5C 2dyz -0.002278 -0.018724 0.022384 -0.015163 0.010375 0.016157 5C 2dx2y2 0.013175 -0.038534 0.011433 0.004957 0.042287 0.016950 5C 2dxy -0.004783 -0.020052 0.006657 0.006441 0.021724 -0.020662 5C 1f0 0.000443 0.000484 -0.000102 -0.000328 -0.001525 0.000680 5C 1f+1 0.000110 0.000408 -0.001540 0.000235 -0.001785 -0.000074 5C 1f-1 0.000262 -0.000563 -0.000825 -0.000792 0.000031 0.001210 5C 1f+2 -0.000442 0.000895 0.000938 0.000294 -0.000381 0.000212 5C 1f-2 -0.000869 -0.000065 -0.000559 -0.000165 0.001042 -0.000774 5C 1f+3 0.000481 0.000769 -0.001021 0.000153 -0.001579 -0.001562 5C 1f-3 -0.000246 -0.001545 0.000159 -0.000119 0.002111 0.000326 6C 1s 0.004982 0.002656 -0.002515 0.000429 0.003297 -0.000483 6C 2s 0.010855 0.006337 -0.006097 0.001684 0.007431 -0.001060 6C 3s -0.027462 -0.009634 0.011909 -0.019652 -0.017932 -0.000575 6C 4s -0.040776 0.005007 -0.021470 0.091065 0.020155 -0.003372 6C 5s 0.616627 -1.339338 1.146419 -0.755751 -0.855771 0.231467 6C 1pz 0.002402 0.010770 -0.003079 0.026544 -0.007831 0.006495 6C 1px 0.004418 0.002912 -0.004840 0.008273 -0.003143 0.004880 6C 1py -0.024123 0.001938 -0.002137 0.004580 0.001341 -0.013389 6C 2pz 0.000543 0.005947 0.014303 0.007721 -0.046358 0.029909 6C 2px -0.017297 -0.030819 0.038011 0.014567 -0.037820 -0.023219 6C 2py -0.012636 0.047481 -0.004479 0.016417 0.062701 -0.029199 6C 3pz 0.069567 -0.232247 -0.017010 -0.194911 -0.542467 0.330484 6C 3px 0.007258 -0.213653 0.111744 -0.099870 -0.409738 -0.109160 6C 3py -0.147161 0.264726 -0.280395 0.525839 0.908274 -0.520993 6C 1dz2 0.000706 -0.006155 0.002912 -0.003777 -0.002368 -0.000507 6C 1dxz -0.001390 -0.002578 0.001296 -0.004862 -0.001486 0.000797 6C 1dyz 0.004173 -0.005559 0.006259 -0.000584 -0.002116 0.000608 6C 1dx2y2 0.002914 0.000969 -0.003163 0.005885 0.001954 0.001509 6C 1dxy 0.002399 -0.001661 0.001197 0.003001 -0.000139 -0.001910 6C 2dz2 -0.010436 0.003236 0.006089 -0.003063 -0.014109 -0.012508 6C 2dxz -0.004835 -0.013658 0.006180 -0.005794 -0.025646 0.022026 6C 2dyz -0.002310 0.018973 -0.022547 -0.014831 0.010416 0.015206 6C 2dx2y2 0.013384 0.038625 -0.011394 0.005068 0.042316 0.016378 6C 2dxy -0.004732 0.020129 -0.006495 0.006883 0.021445 -0.019766 6C 1f0 -0.000440 0.000491 -0.000103 0.000347 0.001502 -0.000597 6C 1f+1 -0.000082 0.000406 -0.001530 -0.000267 0.001797 0.000031 6C 1f-1 -0.000260 -0.000572 -0.000828 0.000807 -0.000039 -0.001175 6C 1f+2 0.000437 0.000899 0.000942 -0.000287 0.000396 -0.000234 6C 1f-2 0.000866 -0.000055 -0.000554 0.000133 -0.001012 0.000738 6C 1f+3 -0.000468 0.000802 -0.001004 -0.000157 0.001605 0.001442 6C 1f-3 0.000230 -0.001540 0.000143 0.000129 -0.002090 -0.000289 7C 1s 0.005215 0.002483 0.002454 0.000137 -0.002924 0.000034 7C 2s 0.011361 0.006027 0.005952 0.001046 -0.006665 0.000003 7C 3s -0.027955 -0.012926 -0.010830 -0.017635 0.017294 0.002382 7C 4s -0.045726 0.027902 0.019534 0.086493 -0.029984 0.007716 7C 5s 0.599158 -1.064294 -1.331992 -0.706147 0.887874 -0.095680 7C 1pz 0.020647 0.000729 -0.000895 -0.001147 0.001817 -0.013738 7C 1px 0.005887 -0.000665 -0.007253 -0.006150 -0.000908 -0.011543 7C 1py 0.008615 0.006018 0.012763 0.024859 0.005685 -0.002777 7C 2pz 0.004393 -0.013523 -0.062822 -0.003266 0.063874 -0.007953 7C 2px 0.012234 0.016399 0.021349 -0.013563 0.003455 -0.035207 7C 2py -0.000234 -0.017144 0.009100 0.015663 0.047640 -0.017550 7C 3pz 0.111595 -0.282021 -0.317172 -0.445841 0.953329 -0.357361 7C 3px 0.051774 0.000689 0.042472 -0.153322 0.121398 -0.456874 7C 3py 0.074506 0.008633 -0.265924 -0.197368 0.613534 -0.308115 7C 1dz2 -0.003046 -0.000021 0.003194 -0.002844 -0.000166 -0.000498 7C 1dxz -0.001587 -0.003126 -0.001887 -0.003504 0.001940 0.001747 7C 1dyz -0.004518 0.005380 0.004909 -0.001445 -0.001600 0.000039 7C 1dx2y2 0.001220 0.003021 0.005666 0.006856 -0.003138 0.000640 7C 1dxy -0.000930 0.003269 0.003640 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0.123976 0.066111 0.026803 33O 3px 0.047258 0.022126 0.032909 0.058376 -0.115687 0.074075 33O 3py 0.032622 -0.045915 0.031865 0.076235 -0.036117 0.031618 33O 1dz2 0.000619 0.000507 0.000112 0.000787 -0.000301 0.000212 33O 1dxz 0.001083 -0.000390 -0.000382 0.000402 0.000506 0.000458 33O 1dyz 0.000878 -0.000183 0.000328 0.001719 -0.000051 0.000278 33O 1dx2y2 -0.000902 0.000059 0.000214 -0.000336 -0.000165 0.000043 33O 1dxy 0.000278 -0.000031 -0.000534 0.000058 0.000071 0.000271 33O 2dz2 0.000540 0.000108 -0.001079 0.002782 0.000213 0.000737 33O 2dxz 0.008677 0.001046 0.002804 0.001385 -0.004123 -0.003363 33O 2dyz 0.001386 0.002447 0.002843 0.006143 -0.000016 -0.000419 33O 2dx2y2 -0.006131 0.000551 -0.000050 -0.000780 0.001781 0.000753 33O 2dxy 0.001967 0.001052 0.001292 0.000012 0.000560 -0.000425 33O 1f0 0.000717 0.000078 0.000017 0.000669 -0.000097 0.000026 33O 1f+1 -0.000326 -0.000080 0.000219 -0.000579 -0.000007 0.000323 33O 1f-1 0.000131 0.000158 0.000284 0.000432 -0.000145 0.000022 33O 1f+2 -0.000702 0.000145 -0.000039 -0.000364 0.000105 -0.000008 33O 1f-2 -0.000541 -0.000057 -0.000281 -0.000948 0.000077 0.000220 33O 1f+3 -0.000744 0.000058 0.000224 -0.000463 0.000020 0.000141 33O 1f-3 -0.000111 0.000216 0.000122 -0.000120 -0.000068 0.000020 34O 1s 0.005214 -0.006729 0.006488 0.003713 -0.003342 0.000340 34O 2s 0.012697 -0.016772 0.016007 0.008853 -0.008308 0.001032 34O 3s -0.020656 0.033918 -0.029700 -0.012667 0.017038 -0.003638 34O 4s -0.036105 0.011757 -0.029790 -0.029658 0.010888 0.003825 34O 5s -0.154720 0.159214 -0.100528 -0.033019 -0.079152 -0.115861 34O 1pz 0.041223 0.019908 0.019181 0.037964 0.011988 -0.015620 34O 1px 0.000123 0.013734 0.000298 0.016132 0.009397 0.014090 34O 1py -0.046296 0.001623 0.025739 -0.079869 -0.017741 -0.003301 34O 2pz 0.039405 0.011022 0.017631 0.029028 0.005771 -0.011849 34O 2px -0.006560 0.007368 0.000867 0.013974 -0.000023 -0.001536 34O 2py -0.039443 0.004755 0.022781 -0.065967 -0.012443 -0.001560 34O 3pz 0.033244 0.037130 0.024003 0.078442 0.049908 -0.027039 34O 3px -0.036630 -0.017919 0.041986 0.015136 -0.132852 0.044403 34O 3py -0.038693 0.023512 0.001837 -0.141358 0.002224 0.020288 34O 1dz2 0.000320 -0.000252 0.000272 -0.000462 -0.000326 0.000011 34O 1dxz 0.000431 0.000500 0.000141 0.000656 -0.000025 -0.000434 34O 1dyz -0.000908 0.000032 -0.000166 -0.001392 0.000091 0.000456 34O 1dx2y2 -0.001281 0.000313 -0.000104 -0.000861 0.000305 0.000178 34O 1dxy -0.000352 -0.000249 0.000535 -0.000795 -0.000387 -0.000221 34O 2dz2 0.004632 -0.001093 0.000261 -0.000829 0.002120 0.003582 34O 2dxz 0.000910 0.000376 -0.000095 0.003383 0.000676 0.000166 34O 2dyz -0.001938 -0.003232 0.002427 -0.005314 0.000443 -0.001221 34O 2dx2y2 -0.010369 -0.000035 0.001830 -0.002109 -0.004043 -0.002123 34O 2dxy 0.001771 0.001552 -0.001053 -0.002170 0.001794 0.001029 34O 1f0 -0.000238 -0.000041 -0.000115 -0.000413 -0.000018 -0.000014 34O 1f+1 0.000514 -0.000288 0.000023 -0.000040 0.000069 -0.000004 34O 1f-1 0.000205 -0.000007 -0.000109 0.000393 -0.000002 0.000052 34O 1f+2 0.000635 0.000063 0.000149 0.000841 -0.000048 0.000078 34O 1f-2 -0.000204 -0.000438 0.000241 -0.000617 -0.000151 -0.000015 34O 1f+3 0.001020 -0.000140 -0.000085 0.000656 0.000164 0.000045 34O 1f-3 0.000537 -0.000126 0.000040 0.000662 -0.000060 0.000177 35O 1s 0.004151 -0.006028 -0.005941 0.004755 0.003646 0.004654 35O 2s 0.010048 -0.014837 -0.014713 0.011531 0.009175 0.012025 35O 3s -0.015723 0.026769 0.027867 -0.019008 -0.020150 -0.029824 35O 4s -0.033504 0.027000 0.016144 -0.025870 -0.002659 0.024122 35O 5s -0.075650 0.163471 0.210480 -0.116138 0.001435 -0.375392 35O 1pz 0.057707 0.024577 0.000476 0.076306 -0.022997 -0.012442 35O 1px -0.019317 0.013007 0.005942 0.013248 -0.001429 0.030379 35O 1py 0.031498 -0.015668 0.024733 0.039467 -0.016544 -0.002535 35O 2pz 0.051539 0.020263 -0.004857 0.060577 -0.015573 -0.010911 35O 2px -0.018999 0.014652 0.008350 0.009440 0.001007 0.018498 35O 2py 0.029020 -0.014303 0.015828 0.029649 -0.006186 -0.000679 35O 3pz 0.041377 0.031817 0.019639 0.158445 -0.041788 -0.007634 35O 3px -0.019445 0.033694 0.045254 -0.018698 0.120458 -0.082577 35O 3py 0.016762 -0.009946 0.075980 0.069525 -0.004261 -0.050250 35O 1dz2 0.001157 0.000137 0.000036 0.000845 0.000048 -0.000830 35O 1dxz 0.000229 0.000478 0.000168 0.000172 -0.000329 -0.000723 35O 1dyz 0.001032 0.000029 0.000079 0.001506 -0.000144 -0.000229 35O 1dx2y2 -0.001222 0.000103 -0.000391 -0.000257 -0.000145 0.000952 35O 1dxy -0.000628 -0.000034 0.000393 0.000615 -0.000315 0.000551 35O 2dz2 0.005963 -0.000065 -0.001772 0.002975 -0.001973 0.001844 35O 2dxz 0.000367 -0.000045 -0.001565 -0.000008 -0.000500 -0.002843 35O 2dyz 0.002225 0.001787 0.001749 0.004876 0.000592 -0.001136 35O 2dx2y2 -0.004793 0.001581 0.002576 -0.003459 0.002280 -0.002688 35O 2dxy -0.005092 0.002230 0.004755 0.001222 0.001596 -0.001495 35O 1f0 -0.000495 0.000004 -0.000010 -0.000512 0.000002 -0.000128 35O 1f+1 0.000760 0.000008 -0.000133 0.000766 -0.000157 -0.000116 35O 1f-1 -0.000068 0.000070 -0.000126 -0.000159 -0.000099 -0.000097 35O 1f+2 0.000365 -0.000103 -0.000330 0.000170 0.000103 0.000005 35O 1f-2 0.000565 0.000294 0.000271 0.000950 -0.000156 0.000094 35O 1f+3 0.000562 -0.000232 0.000045 0.000794 -0.000021 0.000257 35O 1f-3 0.000492 -0.000252 -0.000709 -0.000136 0.000006 -0.000163 114 115 116 117 118 119 0.10871 0.11068 0.11850 0.12115 0.12394 0.12418 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000373 0.005419 0.001730 0.000935 -0.001835 -0.003928 0Cu 2s 0.001158 -0.016646 -0.006042 -0.002719 0.005173 0.011738 0Cu 3s -0.002944 0.043005 0.012461 0.007692 -0.015388 -0.031766 0Cu 4s -0.003297 0.046938 0.022991 0.006603 -0.011479 -0.031324 0Cu 5s 0.045704 -0.542118 -0.541269 0.017756 -0.141354 0.076640 0Cu 6s -0.265395 2.388936 0.884774 -0.491653 1.211401 1.004501 0Cu 1pz -0.000078 0.002717 -0.000786 -0.000629 0.003487 -0.001636 0Cu 1px 0.000401 -0.007192 -0.001472 -0.000619 0.001581 0.002981 0Cu 1py 0.000634 -0.001616 -0.002370 -0.001111 0.001733 0.002591 0Cu 2pz 0.000371 -0.007806 0.002317 0.001661 -0.009914 0.004521 0Cu 2px -0.001090 0.020669 0.004655 0.001643 -0.004428 -0.008375 0Cu 2py -0.001769 0.004571 0.006407 0.003153 -0.004715 -0.007797 0Cu 3pz -0.000815 0.000307 -0.000598 0.001065 -0.000864 0.001545 0Cu 3px -0.000316 -0.000780 -0.004349 0.001310 -0.001331 -0.002157 0Cu 3py -0.000611 0.000506 0.003239 0.000591 -0.002748 0.003004 0Cu 1dz2 0.001615 0.000312 0.000533 0.002664 0.004800 -0.003533 0Cu 1dxz -0.001848 -0.001601 0.004811 -0.001926 -0.004307 -0.004063 0Cu 1dyz 0.002625 0.000528 0.000554 0.015908 0.002754 0.002192 0Cu 1dx2y2 -0.000498 0.002697 -0.003485 -0.002086 0.001509 0.002075 0Cu 1dxy -0.000156 0.000411 -0.001552 0.004238 0.004407 0.000276 0Cu 2dz2 0.000022 0.000401 -0.000084 -0.001664 0.002397 -0.003051 0Cu 2dxz -0.001745 -0.000858 0.002522 -0.001059 -0.002765 -0.002396 0Cu 2dyz 0.001209 0.000511 0.000043 0.009669 0.000609 0.002194 0Cu 2dx2y2 -0.001030 0.000866 -0.002075 -0.001865 -0.000243 -0.000732 0Cu 2dxy -0.000734 -0.000902 0.000794 0.001706 0.002758 0.001896 0Cu 3dz2 0.005869 0.000277 0.002838 0.022109 0.001042 0.007613 0Cu 3dxz 0.005134 0.002631 0.001247 -0.000889 0.003647 0.001321 0Cu 3dyz 0.005496 -0.000012 0.001146 -0.002373 0.006481 -0.005231 0Cu 3dx2y2 0.006010 -0.000385 -0.000829 0.005758 0.006437 0.010749 0Cu 3dxy 0.005559 0.005809 -0.011028 0.005459 -0.001270 -0.009122 0Cu 4pz -0.013346 0.024191 0.000717 -0.016382 0.039557 -0.009509 0Cu 4px 0.002389 -0.075377 0.078233 -0.002978 0.000045 0.017829 0Cu 4py 0.016251 -0.018510 -0.048807 -0.015575 0.047499 -0.024997 0Cu 4dz2 -0.058487 -0.038210 0.031817 -0.103052 -0.035758 -0.133385 0Cu 4dxz -0.064220 -0.107042 -0.026976 0.099331 -0.112673 -0.169176 0Cu 4dyz -0.114641 0.012239 -0.009635 0.292511 0.040016 0.115445 0Cu 4dx2y2 -0.085362 0.133430 -0.047341 -0.130224 0.100820 0.114210 0Cu 4dxy -0.074002 0.015739 0.066370 0.034353 0.020714 0.239124 0Cu 1f0 -0.000005 0.000096 0.000031 0.000058 0.000011 -0.000055 0Cu 1f+1 -0.000020 -0.000107 0.000004 -0.000225 0.000015 0.000056 0Cu 1f-1 -0.000010 -0.000081 -0.000140 -0.000092 -0.000046 0.000078 0Cu 1f+2 -0.000112 -0.000137 0.000069 0.000078 -0.000092 0.000208 0Cu 1f-2 0.000052 -0.000076 -0.000073 0.000017 -0.000037 -0.000055 0Cu 1f+3 0.000079 -0.000088 0.000005 -0.000022 0.000251 0.000178 0Cu 1f-3 0.000042 -0.000109 -0.000078 0.000044 -0.000003 -0.000104 1Cu 1s 0.000355 -0.005587 0.001302 -0.001160 0.005587 0.004480 1Cu 2s -0.001113 0.017256 -0.004752 0.003497 -0.017163 -0.013575 1Cu 3s 0.002782 -0.044174 0.009023 -0.009327 0.044363 0.035898 1Cu 4s 0.003260 -0.049430 0.019468 -0.009509 0.049249 0.037648 1Cu 5s -0.052341 0.581460 -0.530603 0.041283 -0.371683 -0.174775 1Cu 6s 0.279316 -2.437949 1.006746 0.393819 -0.371734 -0.839987 1Cu 1pz 0.000052 0.002618 0.000758 -0.000639 -0.003267 0.001751 1Cu 1px 0.000411 -0.007040 0.001173 -0.000778 0.005012 0.004447 1Cu 1py 0.000726 -0.001588 0.002016 -0.001197 0.000797 -0.000034 1Cu 2pz -0.000026 -0.007536 -0.002250 0.001701 0.009385 -0.004725 1Cu 2px -0.001131 0.020262 -0.003827 0.002140 -0.014140 -0.012541 1Cu 2py -0.002040 0.004480 -0.005397 0.003375 -0.002789 0.000144 1Cu 3pz -0.000640 0.000425 0.000678 0.000968 -0.000245 -0.002807 1Cu 3px -0.000214 -0.001098 0.004652 0.000890 -0.002664 -0.002354 1Cu 3py -0.000509 0.000569 -0.003130 0.000762 0.004286 -0.000887 1Cu 1dz2 -0.001805 0.000332 0.000400 -0.002999 0.003104 -0.004683 1Cu 1dxz 0.001971 0.002247 0.004641 0.001635 0.001201 0.001825 1Cu 1dyz -0.002567 -0.000162 -0.000000 -0.015893 -0.003803 -0.002794 1Cu 1dx2y2 0.000138 -0.003873 -0.003161 0.001525 -0.001321 -0.001360 1Cu 1dxy 0.000260 -0.000720 -0.001312 -0.004368 -0.002640 -0.006459 1Cu 2dz2 -0.000120 -0.000091 -0.000038 0.001466 0.002590 -0.002622 1Cu 2dxz 0.001729 0.001142 0.002388 0.000878 0.000623 0.001255 1Cu 2dyz -0.001295 -0.000418 -0.000357 -0.009532 -0.002309 0.000264 1Cu 2dx2y2 0.000792 -0.001475 -0.002022 0.001542 0.001034 0.000480 1Cu 2dxy 0.000792 0.000666 0.001012 -0.001882 -0.003427 -0.004483 1Cu 3dz2 -0.005752 -0.000062 0.002056 -0.022164 -0.006529 0.000682 1Cu 3dxz -0.004582 -0.002342 0.001596 0.000871 0.000907 -0.001984 1Cu 3dyz -0.004349 0.000860 0.001824 0.001531 -0.000166 -0.012468 1Cu 3dx2y2 -0.005667 0.000462 -0.000149 -0.005274 -0.011077 -0.008279 1Cu 3dxy -0.005499 -0.005219 -0.011471 -0.004678 0.010930 0.005406 1Cu 4pz -0.016185 0.021599 -0.003462 -0.015194 0.008997 0.060718 1Cu 4px 0.000057 -0.068423 -0.079364 0.004892 0.033686 0.020096 1Cu 4py 0.014565 -0.019017 0.044942 -0.017565 -0.044999 0.021922 1Cu 4dz2 0.056141 0.038208 0.031433 0.098118 0.116173 0.032264 1Cu 4dxz 0.060522 0.118128 -0.051117 -0.094357 0.217495 0.200532 1Cu 4dyz 0.101417 -0.024222 -0.014152 -0.289075 -0.071445 0.033249 1Cu 4dx2y2 0.084035 -0.148281 -0.025865 0.124492 -0.151966 -0.159637 1Cu 4dxy 0.067869 -0.030301 0.073629 -0.040684 -0.285867 -0.108555 1Cu 1f0 0.000009 0.000110 -0.000027 0.000075 -0.000050 -0.000016 1Cu 1f+1 -0.000019 -0.000115 -0.000022 -0.000235 0.000101 0.000081 1Cu 1f-1 -0.000006 -0.000084 0.000136 -0.000110 -0.000007 -0.000138 1Cu 1f+2 -0.000115 -0.000141 -0.000073 0.000070 0.000314 0.000021 1Cu 1f-2 0.000051 -0.000083 0.000072 0.000013 -0.000036 -0.000043 1Cu 1f+3 0.000082 -0.000099 -0.000027 -0.000020 0.000250 0.000407 1Cu 1f-3 0.000044 -0.000116 0.000074 0.000039 -0.000062 0.000007 2C 1s -0.008215 0.001522 -0.010335 0.006974 -0.006062 -0.001152 2C 2s -0.018556 0.003210 -0.023454 0.015857 -0.013945 -0.002877 2C 3s 0.051070 -0.002157 0.066130 -0.046379 0.043261 0.013680 2C 4s -0.073492 -0.029450 -0.089896 0.079468 -0.070845 -0.041889 2C 5s 1.317744 -0.037413 1.873211 -1.360783 1.166474 0.111267 2C 1pz -0.016835 0.039613 -0.051038 0.042300 0.064359 -0.018442 2C 1px -0.048820 -0.099487 0.094202 -0.104967 -0.056009 0.015376 2C 1py 0.020358 -0.025163 -0.008490 0.015036 -0.132906 0.017641 2C 2pz -0.015720 0.005931 0.020741 0.001841 0.041299 -0.012187 2C 2px 0.003867 -0.035430 0.016574 -0.014052 -0.013752 0.001864 2C 2py -0.012533 -0.009308 0.021178 -0.001391 -0.002897 0.012450 2C 3pz 0.236800 0.181911 0.149826 -0.103568 0.781766 -0.029363 2C 3px -0.372564 -0.430672 0.820063 -0.931927 -0.354649 0.234872 2C 3py 0.394366 -0.171920 0.268995 -0.197697 -0.695265 -0.026224 2C 1dz2 -0.003563 0.001658 -0.003178 0.002839 0.000401 -0.001496 2C 1dxz -0.003045 -0.002984 0.001214 -0.002154 0.002864 0.001274 2C 1dyz -0.000379 0.002455 -0.008082 0.008346 -0.004032 -0.002051 2C 1dx2y2 0.004015 0.002448 -0.003520 0.004742 0.001054 -0.002425 2C 1dxy -0.001542 -0.008081 0.006802 -0.008246 -0.011437 0.002591 2C 2dz2 0.004460 -0.001282 0.030942 -0.022636 0.049156 -0.008221 2C 2dxz -0.013589 -0.010662 0.030165 -0.029350 0.039416 -0.006377 2C 2dyz 0.032464 0.012194 0.023822 -0.008555 0.020549 0.013633 2C 2dx2y2 0.013572 0.026777 -0.042442 0.040767 -0.019833 -0.001065 2C 2dxy -0.006549 -0.050829 0.050912 -0.044370 -0.066538 0.026265 2C 1f0 0.001020 0.004686 -0.004664 0.004521 0.004580 -0.002010 2C 1f+1 0.000641 -0.003944 0.004809 -0.003673 -0.005267 0.002256 2C 1f-1 -0.002200 -0.002475 0.002571 -0.002972 0.000801 -0.000488 2C 1f+2 -0.002815 -0.002229 0.001692 -0.002537 0.000766 -0.001216 2C 1f-2 -0.002250 0.000691 -0.004455 0.002907 0.000237 -0.001278 2C 1f+3 0.003008 0.002395 0.002490 -0.000980 0.007019 0.000252 2C 1f-3 0.000430 0.001509 -0.004958 0.004425 -0.005956 0.000833 3C 1s -0.003556 -0.004278 -0.011092 0.003119 -0.009514 -0.004093 3C 2s -0.007620 -0.009502 -0.025053 0.007029 -0.021833 -0.009217 3C 3s 0.009876 0.022296 0.066102 -0.019888 0.066982 0.024230 3C 4s 0.034050 -0.007049 -0.073757 0.039456 -0.146730 -0.044278 3C 5s 0.453010 0.500407 2.133651 -0.634115 2.016674 0.988890 3C 1pz -0.002932 0.029235 -0.028608 -0.084498 0.038527 -0.082544 3C 1px 0.050319 -0.090825 -0.071004 0.077563 0.027032 0.100001 3C 1py 0.018572 -0.003840 -0.001637 -0.023018 0.043672 -0.000516 3C 2pz -0.005990 0.008270 0.025802 -0.003929 0.012307 -0.013205 3C 2px -0.002441 -0.034396 0.001595 0.019998 0.005510 0.019170 3C 2py -0.001838 -0.005779 -0.039110 -0.016509 0.012953 -0.014123 3C 3pz 0.122650 0.225451 0.187955 -0.713315 0.516689 -0.293920 3C 3px 0.465437 -0.291157 -0.296218 0.506213 0.453322 0.952234 3C 3py 0.021797 -0.100451 -0.635488 0.068873 -0.449873 -0.270090 3C 1dz2 -0.003417 0.004209 0.004303 -0.004960 0.000115 -0.008018 3C 1dxz 0.001737 -0.005862 -0.004091 0.008875 -0.001181 0.009558 3C 1dyz 0.000529 -0.000899 0.005934 0.001208 0.005814 0.006321 3C 1dx2y2 0.003452 -0.002370 0.000124 -0.000699 0.008804 0.007149 3C 1dxy 0.000997 0.002451 0.002398 -0.000528 0.004126 0.001375 3C 2dz2 -0.020014 0.028791 0.015564 -0.025805 -0.016014 -0.037502 3C 2dxz 0.019904 -0.033436 0.002523 0.046963 0.007996 0.064707 3C 2dyz -0.004674 -0.014654 -0.035996 0.034106 -0.057861 0.008853 3C 2dx2y2 0.011807 -0.028525 -0.069384 -0.003990 0.013739 -0.012726 3C 2dxy -0.002648 -0.009227 -0.025510 0.004071 -0.023719 -0.008785 3C 1f0 0.001953 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0.032749 5C 2px -0.017049 -0.120912 0.056505 0.032366 0.044152 0.011771 5C 2py -0.020483 -0.050828 -0.107459 0.006604 -0.066086 -0.033413 5C 3pz 0.116061 0.087993 0.220486 0.100992 0.218136 0.257258 5C 3px -0.086965 -0.201248 0.466680 -0.176395 0.154009 0.088270 5C 3py -0.297459 -0.136378 -0.283798 0.350734 -0.623790 -0.262930 5C 1dz2 0.000249 -0.000061 0.001923 0.000680 0.001477 0.003611 5C 1dxz -0.000738 0.000881 0.002056 -0.001264 -0.000235 -0.001419 5C 1dyz -0.001004 0.002038 0.003125 -0.002088 0.001649 -0.002024 5C 1dx2y2 -0.001393 0.001768 -0.000569 -0.000661 -0.003238 -0.003493 5C 1dxy 0.001505 -0.003672 -0.002534 0.002369 0.001336 0.007017 5C 2dz2 0.014539 -0.001278 0.004122 -0.000653 0.012701 0.021526 5C 2dxz -0.001101 0.007490 0.000342 -0.011128 0.003492 -0.016757 5C 2dyz -0.012835 0.004146 0.037984 -0.004924 0.010755 -0.007827 5C 2dx2y2 -0.021597 -0.007642 0.032912 0.017084 -0.022556 -0.025912 5C 2dxy 0.011050 0.003229 0.010136 0.018276 0.006250 0.030435 5C 1f0 -0.000396 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0.027465 6C 2px -0.020745 -0.121904 -0.052725 0.036101 -0.028037 0.006041 6C 2py -0.021030 -0.049556 0.104553 0.001663 0.046194 -0.000982 6C 3pz 0.139254 0.087544 -0.202424 0.100555 -0.088257 -0.047673 6C 3px -0.100841 -0.200065 -0.469946 -0.142301 0.023124 0.153479 6C 3py -0.342928 -0.148272 0.325817 0.316827 0.063312 -0.415536 6C 1dz2 -0.000219 0.000144 0.001855 -0.000608 -0.001237 0.000085 6C 1dxz 0.000809 -0.000859 0.001836 0.001235 0.002458 0.001101 6C 1dyz 0.001064 -0.001820 0.002939 0.001939 0.002515 -0.001888 6C 1dx2y2 0.001554 -0.001642 -0.000745 0.000894 0.001652 0.001862 6C 1dxy -0.001646 0.003732 -0.002365 -0.002096 -0.005093 0.000171 6C 2dz2 -0.015598 0.000369 0.004405 -0.000036 -0.007575 -0.002731 6C 2dxz 0.002695 -0.008008 0.001074 0.009722 0.003396 -0.017796 6C 2dyz 0.014659 -0.004562 0.035986 0.001949 0.020695 -0.000161 6C 2dx2y2 0.024068 0.009228 0.028025 -0.017026 0.033184 0.033572 6C 2dxy -0.012296 -0.003114 0.009783 -0.018359 -0.014755 0.008021 6C 1f0 -0.000435 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0.030601 7C 2px 0.042362 -0.138732 -0.005541 -0.017473 -0.022734 -0.021439 7C 2py 0.016088 -0.038724 -0.080941 -0.043725 -0.025090 0.023584 7C 3pz 0.281170 0.049075 -0.350402 -0.322322 -0.216460 -0.312435 7C 3px 0.307507 -0.240714 0.170115 0.072917 -0.164178 0.033588 7C 3py 0.160356 -0.018981 -0.175845 -0.219242 -0.198884 0.260209 7C 1dz2 0.000039 0.002694 0.002749 0.001663 -0.003399 0.002176 7C 1dxz -0.002031 -0.003536 -0.002703 -0.002371 0.005415 0.001616 7C 1dyz 0.000699 -0.000896 -0.002107 -0.003010 0.000635 0.000670 7C 1dx2y2 0.000123 -0.000839 -0.003418 -0.002262 0.000006 0.002060 7C 1dxy -0.000780 -0.001808 -0.004224 -0.004939 0.002494 0.002251 7C 2dz2 -0.009058 -0.007690 -0.007940 0.008972 -0.014051 0.020772 7C 2dxz -0.041993 0.001375 -0.030819 -0.017172 0.024965 0.033159 7C 2dyz -0.006599 0.002000 -0.028861 -0.010292 -0.005775 0.017143 7C 2dx2y2 0.025989 0.003144 0.005918 -0.011882 -0.006187 -0.016856 7C 2dxy -0.005184 -0.008573 -0.033397 -0.016438 0.022646 -0.002190 7C 1f0 0.001243 0.000581 0.000358 0.000552 -0.002200 0.001022 7C 1f+1 0.002567 -0.001439 -0.003296 -0.003310 0.000521 -0.002108 7C 1f-1 -0.000195 0.000579 -0.001901 -0.000657 0.000206 0.000402 7C 1f+2 -0.004147 0.001759 0.000245 0.000129 0.002078 0.004845 7C 1f-2 0.000271 -0.001309 -0.000636 -0.001482 -0.000462 0.001880 7C 1f+3 -0.001202 0.001316 -0.000497 -0.000390 0.001021 -0.000609 7C 1f-3 0.002074 0.002143 -0.001592 -0.001953 -0.000030 0.000298 8C 1s 0.003644 0.004229 -0.011125 -0.002393 -0.002849 0.004656 8C 2s 0.007823 0.009383 -0.025135 -0.005360 -0.006486 0.010825 8C 3s -0.010374 -0.021346 0.066801 0.015113 0.017588 -0.037635 8C 4s -0.032774 0.004200 -0.078841 -0.031001 -0.016253 0.105283 8C 5s -0.499117 -0.499828 2.157862 0.479898 0.513152 -0.926764 8C 1pz -0.001253 0.031423 0.019049 -0.077332 -0.022931 0.092983 8C 1px 0.055764 -0.088594 0.067741 0.075271 0.074358 -0.006013 8C 1py 0.020976 -0.003962 -0.003052 -0.018868 0.008705 0.053853 8C 2pz -0.006198 0.008837 -0.025184 -0.000709 -0.017213 0.008446 8C 2px -0.002765 -0.034261 0.000061 0.019875 0.000990 -0.014823 8C 2py -0.001401 -0.007749 0.035814 -0.017634 0.015368 0.042183 8C 3pz 0.138835 0.241511 -0.254811 -0.652281 -0.209456 0.639642 8C 3px 0.510940 -0.273371 0.260843 0.501706 0.552288 0.075978 8C 3py 0.023848 -0.097547 0.609889 0.042377 0.258985 -0.061559 8C 1dz2 0.003590 -0.004019 0.003991 0.004502 0.006761 -0.001532 8C 1dxz -0.001993 0.005911 -0.004336 -0.008491 -0.007495 0.003568 8C 1dyz -0.000533 0.001032 0.005634 -0.001521 0.000390 -0.000597 8C 1dx2y2 -0.003743 0.002084 0.000926 0.000326 -0.003733 -0.006362 8C 1dxy -0.001156 -0.002473 0.002372 0.000388 0.001809 -0.001735 8C 2dz2 0.022059 -0.027578 0.014885 0.024205 0.020289 -0.000012 8C 2dxz -0.022034 0.034343 -0.000705 -0.044316 -0.023870 0.029692 8C 2dyz 0.005340 0.015726 -0.039238 -0.028267 -0.017854 0.056414 8C 2dx2y2 -0.014772 0.026185 -0.063193 0.004018 -0.021998 -0.041317 8C 2dxy 0.002565 0.009032 -0.025422 -0.002107 -0.010859 0.008291 8C 1f0 0.002269 -0.003424 0.004517 0.001070 0.002311 0.002612 8C 1f+1 -0.000867 0.000867 0.004926 -0.003764 -0.000356 0.004128 8C 1f-1 -0.001509 0.000541 0.001593 -0.000190 0.000273 -0.003127 8C 1f+2 0.000263 0.000590 -0.002145 -0.001822 -0.000944 0.003910 8C 1f-2 0.000163 -0.001517 0.002139 0.003082 0.001840 -0.004641 8C 1f+3 0.003476 -0.005137 0.004026 0.004414 0.003673 -0.000806 8C 1f-3 -0.000014 -0.002424 0.003311 0.003249 0.002155 -0.004084 9C 1s 0.007869 -0.001788 -0.011075 -0.006120 -0.005074 -0.000685 9C 2s 0.017749 -0.003798 -0.025183 -0.013964 -0.011404 -0.001495 9C 3s -0.048321 0.004083 0.072250 0.042512 0.030019 0.002697 9C 4s 0.066982 0.026972 -0.104158 -0.080594 -0.039591 -0.009727 9C 5s -1.203549 0.107597 2.035185 1.225340 0.992881 -0.001218 9C 1pz -0.013210 0.040718 0.056453 0.045281 -0.030511 0.056858 9C 1px -0.049311 -0.095156 -0.098056 -0.095409 0.072028 0.019578 9C 1py 0.017018 -0.022706 0.009239 0.005305 0.031820 -0.130745 9C 2pz -0.016404 0.007057 -0.020273 0.007628 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-0.009109 -0.007636 -0.030587 0.010845 31O 4s -0.011067 0.030902 -0.012698 -0.006552 0.000002 -0.057681 31O 5s 0.146461 0.138303 0.050900 0.029430 -0.139738 0.148313 31O 1pz 0.015040 -0.003466 0.008782 -0.017029 -0.001312 0.024392 31O 1px 0.026827 -0.023330 0.024665 0.002022 -0.000409 0.002722 31O 1py 0.021351 0.001885 0.003963 0.008657 0.013315 0.006912 31O 2pz 0.012700 -0.000498 0.003034 -0.011488 -0.000972 0.005560 31O 2px 0.023345 -0.016355 0.015385 -0.005219 0.002331 0.008275 31O 2py 0.013408 -0.000039 0.004645 0.002316 0.009153 0.013767 31O 3pz 0.027080 0.074866 0.058931 -0.022099 -0.006991 0.077594 31O 3px -0.026996 -0.138009 0.043948 0.045390 -0.033905 -0.017619 31O 3py 0.052906 -0.065171 -0.055090 0.035801 0.047417 0.047899 31O 1dz2 0.000651 0.000130 -0.000152 -0.000056 0.000015 0.000374 31O 1dxz 0.000445 0.000889 0.000232 -0.000339 -0.000097 0.000490 31O 1dyz -0.000097 0.001421 0.000356 -0.000214 -0.000241 -0.000598 31O 1dx2y2 -0.001006 0.000324 0.000013 0.000308 -0.000703 -0.000814 31O 1dxy -0.000398 -0.000558 -0.000330 -0.000088 0.000040 0.000273 31O 2dz2 -0.001199 0.000552 -0.000397 -0.000532 -0.000730 -0.000280 31O 2dxz -0.000241 -0.002853 -0.001057 -0.002792 -0.001511 0.000343 31O 2dyz 0.000865 -0.000036 0.004721 0.000283 0.001516 0.000412 31O 2dx2y2 -0.002823 0.004742 0.002155 -0.001726 -0.000861 -0.001575 31O 2dxy 0.000001 0.001796 0.002537 -0.001168 -0.000252 0.000298 31O 1f0 0.000214 -0.000218 -0.000034 0.000121 0.000014 -0.000045 31O 1f+1 0.000171 -0.000058 0.000179 -0.000307 -0.000131 0.000124 31O 1f-1 0.000120 -0.000165 0.000210 0.000030 -0.000015 -0.000215 31O 1f+2 -0.000082 0.000200 0.000135 0.000065 -0.000007 -0.000285 31O 1f-2 -0.000216 0.000453 -0.000208 -0.000056 0.000207 0.000056 31O 1f+3 -0.000057 -0.000048 0.000262 0.000175 -0.000141 -0.000119 31O 1f-3 -0.000089 0.000385 0.000029 -0.000236 -0.000129 -0.000065 32O 1s -0.000903 0.008486 -0.001398 -0.000125 -0.002719 -0.000175 32O 2s -0.002266 0.020596 -0.003832 -0.000341 -0.006646 -0.000214 32O 3s 0.004910 -0.034571 0.013723 0.001389 0.011206 -0.003465 32O 4s 0.001756 -0.073477 -0.021933 0.000650 0.015143 0.014636 32O 5s 0.028604 -0.073911 0.115970 -0.006762 0.063343 -0.032022 32O 1pz 0.140736 0.006466 0.000274 -0.041124 -0.003330 -0.042712 32O 1px 0.046237 0.018280 -0.019242 -0.030509 0.039918 0.034482 32O 1py 0.002924 -0.048619 0.025018 0.010631 -0.018440 -0.022037 32O 2pz 0.068211 0.012524 -0.003952 -0.024447 -0.001990 -0.024668 32O 2px 0.024191 -0.016465 0.001052 -0.013892 0.022766 0.016813 32O 2py 0.000851 -0.022929 0.010180 0.005137 -0.006068 -0.009500 32O 3pz 0.387328 -0.029719 0.008332 -0.134600 -0.028286 -0.095101 32O 3px 0.114459 0.190985 -0.101135 -0.118130 0.152129 0.140853 32O 3py 0.010458 -0.100444 0.066079 0.023735 -0.079303 -0.066640 32O 1dz2 -0.000375 0.000071 -0.000211 0.000077 0.000633 0.000730 32O 1dxz 0.000570 -0.000108 -0.000060 -0.000113 0.000797 0.000457 32O 1dyz -0.000834 -0.000271 0.000218 0.000278 -0.000432 -0.000106 32O 1dx2y2 0.000207 0.000765 -0.000029 0.000201 -0.000674 -0.000565 32O 1dxy -0.000343 0.000168 -0.000189 0.000041 0.000180 0.000149 32O 2dz2 -0.008798 0.003826 -0.002804 0.000151 0.001537 0.005704 32O 2dxz 0.010756 0.001740 -0.000235 -0.001906 0.001686 -0.000473 32O 2dyz -0.012016 -0.000576 -0.000536 -0.000004 -0.001408 0.004239 32O 2dx2y2 0.003720 0.007543 -0.003278 -0.000964 0.000284 0.000262 32O 2dxy -0.004395 -0.002755 0.000702 0.000323 0.000399 0.001205 32O 1f0 0.000809 0.000597 -0.000368 -0.000491 0.000054 -0.000025 32O 1f+1 0.000736 -0.000322 0.000164 -0.000259 0.000029 -0.000183 32O 1f-1 -0.000814 0.000553 -0.000443 -0.000113 0.000067 0.000582 32O 1f+2 0.000599 -0.000182 0.000151 -0.000147 0.000070 -0.000133 32O 1f-2 0.001025 0.000398 -0.000253 -0.000120 0.000328 0.000047 32O 1f+3 -0.000175 0.000090 0.000018 0.000003 0.000064 -0.000039 32O 1f-3 -0.000570 -0.000252 -0.000045 -0.000059 0.000301 0.000361 33O 1s -0.002400 -0.001292 0.002030 -0.000245 0.006958 0.006321 33O 2s -0.006159 -0.002765 0.005613 -0.000207 0.017230 0.016267 33O 3s 0.017164 -0.001576 -0.018748 -0.006027 -0.033151 -0.041308 33O 4s -0.018584 0.024597 0.031773 0.034699 -0.026698 0.030288 33O 5s -0.070147 0.136461 -0.257672 -0.175890 -0.036596 -0.195995 33O 1pz 0.005728 0.012506 0.027445 0.021969 -0.010297 0.034029 33O 1px -0.001190 -0.017117 -0.000857 0.004222 -0.002976 -0.004238 33O 1py -0.002918 -0.021842 -0.001667 0.007851 0.008169 -0.053248 33O 2pz -0.010070 0.011611 0.017279 0.018291 -0.005355 0.039058 33O 2px 0.014803 -0.018059 0.008677 0.003957 -0.005994 -0.013835 33O 2py -0.004357 -0.017364 -0.002338 0.010816 0.004673 -0.029060 33O 3pz -0.079988 0.132853 0.026066 0.087185 0.045737 0.076712 33O 3px 0.056951 -0.131960 0.016764 0.003576 -0.034962 -0.019254 33O 3py -0.034945 0.015229 0.027379 0.000053 0.021671 -0.121132 33O 1dz2 0.000702 -0.001041 -0.000675 -0.000634 0.000308 0.000038 33O 1dxz -0.000477 0.001053 -0.000161 0.000148 0.000157 -0.000132 33O 1dyz -0.000050 -0.001186 -0.001304 -0.000878 0.000656 0.000250 33O 1dx2y2 -0.000374 -0.000168 0.000332 0.000233 0.000010 0.000658 33O 1dxy -0.000175 0.000680 0.000570 0.000323 -0.000118 0.000137 33O 2dz2 -0.001097 -0.004815 -0.006989 -0.003439 0.002356 -0.001618 33O 2dxz 0.006902 -0.006447 0.003163 -0.002718 -0.002857 -0.004647 33O 2dyz -0.000632 -0.001053 -0.004502 -0.002459 -0.001971 0.005365 33O 2dx2y2 -0.005783 0.004721 -0.001855 -0.001065 0.002604 0.001787 33O 2dxy 0.002287 -0.000523 0.000875 0.000761 -0.000126 -0.001274 33O 1f0 0.000258 -0.000432 -0.000211 -0.000232 0.000138 -0.000223 33O 1f+1 0.000188 -0.000304 0.000249 -0.000151 -0.000246 -0.000213 33O 1f-1 0.000020 0.000065 -0.000141 -0.000231 0.000130 0.000087 33O 1f+2 -0.000522 0.000656 0.000001 0.000141 0.000167 0.000594 33O 1f-2 0.000106 -0.000301 0.000248 0.000292 -0.000071 -0.000288 33O 1f+3 -0.000257 0.000347 0.000111 0.000131 0.000050 0.000368 33O 1f-3 0.000121 -0.000177 0.000158 0.000143 -0.000022 -0.000297 34O 1s -0.001169 0.000871 0.004177 0.002431 -0.005595 -0.006247 34O 2s -0.002957 0.001724 0.011099 0.006439 -0.013493 -0.015813 34O 3s 0.008086 0.003927 -0.031815 -0.019317 0.020953 0.036488 34O 4s -0.011897 -0.024941 0.036761 0.027338 0.052452 -0.009653 34O 5s -0.021997 -0.166749 -0.321128 -0.146901 -0.139422 0.136358 34O 1pz 0.006100 0.016889 0.005519 -0.031363 -0.008904 0.024644 34O 1px 0.009586 -0.018515 0.014586 0.012599 -0.001784 -0.008146 34O 1py 0.004921 -0.005850 -0.005253 -0.032849 -0.018180 0.021030 34O 2pz 0.008982 0.010594 0.005872 -0.016920 -0.008372 0.007766 34O 2px -0.004581 -0.024319 0.003605 0.017655 -0.015421 -0.024037 34O 2py 0.005578 -0.006163 -0.005392 -0.027783 -0.007068 0.024474 34O 3pz -0.022557 0.019359 0.017413 -0.080379 0.027427 0.069412 34O 3px -0.033979 -0.176631 0.005651 0.061469 -0.039075 0.008823 34O 3py 0.045935 0.054942 0.011215 -0.108224 -0.084995 0.025600 34O 1dz2 0.000138 -0.000836 0.000228 0.000000 0.000356 0.000444 34O 1dxz -0.000006 0.000817 -0.000808 -0.000523 -0.000693 0.000370 34O 1dyz 0.000284 -0.000476 0.000725 0.000023 0.000482 0.000270 34O 1dx2y2 0.000046 0.000368 0.000492 0.000161 -0.000005 -0.000355 34O 1dxy -0.000259 -0.001623 0.000588 0.000439 0.000738 -0.000249 34O 2dz2 0.003772 0.002230 0.002716 0.001381 0.006897 -0.000070 34O 2dxz -0.000913 0.001543 -0.001682 -0.000039 -0.001093 -0.003088 34O 2dyz 0.000290 -0.001226 0.002370 -0.001167 0.000714 0.001003 34O 2dx2y2 -0.004038 -0.009182 -0.000360 0.005410 -0.002718 -0.003528 34O 2dxy 0.001799 -0.001834 0.005925 -0.000633 0.006310 -0.000391 34O 1f0 0.000068 -0.000132 0.000205 0.000123 0.000174 0.000040 34O 1f+1 0.000331 0.000528 0.000064 -0.000332 0.000327 0.000251 34O 1f-1 -0.000094 -0.000042 -0.000136 -0.000006 -0.000225 -0.000035 34O 1f+2 -0.000093 0.000093 -0.000101 -0.000170 -0.000240 -0.000019 34O 1f-2 0.000018 -0.000022 0.000062 0.000122 0.000012 -0.000169 34O 1f+3 0.000295 0.000733 -0.000232 -0.000422 0.000204 0.000449 34O 1f-3 0.000074 -0.000434 -0.000092 0.000243 -0.000571 0.000023 35O 1s -0.003966 0.002791 0.004166 0.004489 -0.003741 -0.002280 35O 2s -0.010032 0.006410 0.010498 0.010934 -0.008885 -0.005476 35O 3s 0.023098 -0.004386 -0.022896 -0.018656 0.011502 0.006601 35O 4s -0.007630 -0.037211 -0.004061 -0.032409 0.045255 0.036719 35O 5s 0.116954 -0.139108 -0.017846 0.066541 -0.092885 0.015172 35O 1pz -0.001544 0.012591 -0.004620 -0.017424 0.009162 0.006642 35O 1px -0.021638 -0.022143 -0.028974 -0.024503 0.010958 0.013530 35O 1py 0.002883 0.004806 0.011564 0.014682 -0.004945 -0.037968 35O 2pz -0.000575 0.008123 -0.002935 -0.009721 0.005136 0.001387 35O 2px -0.024959 -0.020131 -0.019701 -0.010125 0.003849 0.019734 35O 2py -0.002549 -0.001454 0.008626 0.013622 -0.012577 -0.022340 35O 3pz -0.049569 -0.003535 -0.001303 -0.067103 0.037509 0.091677 35O 3px 0.011393 -0.182253 0.009636 -0.035044 -0.042492 -0.022756 35O 3py 0.016757 -0.074911 0.037734 0.044824 0.036198 -0.077359 35O 1dz2 0.000490 -0.000257 0.000267 0.000042 -0.000518 0.000115 35O 1dxz 0.001009 0.000761 0.000137 -0.000013 -0.001033 -0.001164 35O 1dyz 0.000283 0.000872 -0.000142 0.000044 -0.000954 -0.000350 35O 1dx2y2 -0.001020 0.000340 -0.000278 -0.000038 0.000536 0.000373 35O 1dxy -0.000376 0.001553 -0.000037 0.000192 -0.001016 0.000405 35O 2dz2 0.001792 0.004929 -0.000359 0.000202 0.001142 0.000722 35O 2dxz 0.001005 0.002792 -0.000075 0.002164 -0.004892 -0.002953 35O 2dyz -0.000218 0.001383 -0.005086 -0.003614 -0.002153 0.001055 35O 2dx2y2 -0.001004 -0.003720 0.002824 0.001880 -0.002652 -0.001496 35O 2dxy -0.001006 -0.002362 -0.000232 0.002967 -0.004201 0.001623 35O 1f0 0.000050 0.000158 0.000117 0.000024 0.000216 0.000460 35O 1f+1 0.000224 0.000576 0.000082 -0.000033 0.000048 0.000132 35O 1f-1 0.000036 0.000237 -0.000037 -0.000165 0.000065 0.000120 35O 1f+2 -0.000016 0.000020 0.000020 0.000167 -0.000333 -0.000141 35O 1f-2 -0.000024 -0.000079 -0.000122 -0.000015 -0.000308 -0.000288 35O 1f+3 0.000046 0.000254 -0.000125 0.000201 -0.000065 0.000144 35O 1f-3 0.000266 0.000530 0.000075 -0.000051 0.000366 -0.000118 120 121 122 123 124 125 0.12432 0.12694 0.12783 0.13060 0.13180 0.14627 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.005623 0.001347 -0.001182 -0.005494 -0.004178 -0.003313 0Cu 2s -0.017440 -0.004068 0.003978 0.016549 0.014015 0.010277 0Cu 3s 0.044358 0.010815 -0.008777 -0.044216 -0.031119 -0.026156 0Cu 4s 0.051279 0.011200 -0.013997 -0.045628 -0.049496 -0.030995 0Cu 5s -0.441947 -0.010816 0.255735 0.047892 0.888584 0.041999 0Cu 6s -0.067255 -0.667708 -0.500123 1.520796 -1.262176 0.922392 0Cu 1pz 0.001648 0.000370 0.003729 -0.001738 -0.002915 -0.001313 0Cu 1px -0.005877 -0.000284 0.003257 0.003652 0.004615 0.001762 0Cu 1py 0.001685 -0.001699 -0.001744 0.001841 0.000048 -0.001527 0Cu 2pz -0.005064 -0.000909 -0.010543 0.004722 0.008392 0.003537 0Cu 2px 0.016577 0.000782 -0.009426 -0.010374 -0.013789 -0.005201 0Cu 2py -0.004460 0.004598 0.005167 -0.005563 -0.000160 0.005053 0Cu 3pz 0.003213 -0.001156 -0.001814 0.002705 -0.000412 0.002094 0Cu 3px 0.002945 0.000563 0.000890 -0.001437 0.005999 0.000985 0Cu 3py -0.003083 0.002813 -0.001401 0.001816 0.000502 -0.005133 0Cu 1dz2 -0.000894 -0.003291 0.000120 -0.001034 0.003552 -0.005585 0Cu 1dxz -0.001626 0.006147 -0.002553 -0.003704 0.005761 0.003390 0Cu 1dyz -0.002961 -0.003571 -0.004373 -0.003992 0.001588 0.001171 0Cu 1dx2y2 -0.000499 -0.000807 -0.007203 0.007204 -0.007251 0.009301 0Cu 1dxy -0.005197 -0.001724 0.000341 -0.004813 -0.001204 -0.004491 0Cu 2dz2 -0.000360 -0.002372 -0.000054 -0.000660 0.002190 -0.003734 0Cu 2dxz -0.001005 0.003883 -0.001608 -0.000988 0.003501 0.002051 0Cu 2dyz -0.000163 -0.002247 -0.000175 -0.002258 0.000560 0.001720 0Cu 2dx2y2 0.000843 -0.000265 -0.004161 0.004171 -0.003867 0.005574 0Cu 2dxy -0.004522 0.000254 0.000861 -0.001836 -0.001653 -0.004641 0Cu 3dz2 -0.001170 0.002585 -0.001521 0.000196 -0.005883 0.005394 0Cu 3dxz 0.001388 -0.003078 0.000789 -0.005658 -0.009997 -0.000634 0Cu 3dyz -0.010547 0.001725 -0.015348 -0.000219 0.002518 -0.007470 0Cu 3dx2y2 -0.007938 -0.000015 0.004538 -0.003716 0.010842 -0.005770 0Cu 3dxy 0.010203 -0.008231 -0.004316 -0.005646 0.010577 0.015623 0Cu 4pz -0.047830 -0.014715 0.037913 -0.046316 0.007912 -0.014634 0Cu 4px -0.044457 0.009473 -0.008090 0.006130 -0.112990 -0.010872 0Cu 4py 0.036171 -0.056473 0.008798 0.015128 -0.010384 0.021734 0Cu 4dz2 0.038065 0.075107 -0.007566 -0.153860 0.106893 -0.090710 0Cu 4dxz 0.220843 0.019823 0.005041 -0.017237 0.211171 -0.082786 0Cu 4dyz 0.049677 -0.087577 0.112614 -0.100046 0.015631 0.117972 0Cu 4dx2y2 -0.147490 -0.186455 -0.057534 0.224529 -0.230637 0.181749 0Cu 4dxy -0.219626 0.091582 -0.031157 0.205750 -0.068596 -0.262318 0Cu 1f0 0.000042 -0.000162 -0.000108 -0.000338 -0.000207 0.000161 0Cu 1f+1 -0.000124 -0.000062 0.000159 -0.000122 0.000103 -0.000056 0Cu 1f-1 0.000154 0.000083 0.000047 -0.000376 0.000040 0.000431 0Cu 1f+2 -0.000203 -0.000247 0.000047 0.000241 0.000262 0.000131 0Cu 1f-2 0.000052 -0.000142 -0.000206 -0.000162 0.000121 0.000555 0Cu 1f+3 -0.000381 0.000189 0.000038 0.000215 0.000251 -0.000181 0Cu 1f-3 0.000016 -0.000241 0.000111 -0.000064 0.000156 0.000349 1Cu 1s -0.000342 -0.000769 -0.001758 0.006254 -0.002808 0.003336 1Cu 2s 0.000537 0.002231 0.005710 -0.019121 0.009846 -0.010347 1Cu 3s -0.003621 -0.006340 -0.013413 0.049841 -0.020160 0.026349 1Cu 4s 0.002131 -0.005490 -0.018754 0.054852 -0.037729 0.031167 1Cu 5s -0.261857 -0.057507 0.261384 -0.223462 0.838344 -0.047102 1Cu 6s 1.208234 0.774777 -0.300793 -1.243400 -1.459746 -0.912448 1Cu 1pz -0.001792 -0.000171 -0.003541 -0.002706 0.002426 -0.001355 1Cu 1px 0.000501 0.000430 -0.003614 0.004312 -0.003526 0.001885 1Cu 1py -0.003191 -0.002252 0.001553 0.001937 0.000378 -0.001626 1Cu 2pz 0.005372 0.000682 0.010031 0.007515 -0.007037 0.003663 1Cu 2px -0.001429 -0.001228 0.010439 -0.012362 0.010677 -0.005564 1Cu 2py 0.009062 0.006114 -0.004591 -0.005886 -0.001134 0.005363 1Cu 3pz -0.002175 -0.001538 0.001565 0.002567 0.000900 0.002046 1Cu 3px 0.000209 0.000199 -0.000730 -0.000359 -0.006180 0.001072 1Cu 3py 0.001043 0.003442 0.001246 0.002341 -0.000015 -0.005355 1Cu 1dz2 -0.000141 0.003581 0.000561 0.000384 0.003604 0.005663 1Cu 1dxz -0.005388 -0.007016 -0.003480 0.001960 0.006131 -0.003390 1Cu 1dyz 0.001164 0.003484 -0.003521 0.003074 0.002252 -0.000523 1Cu 1dx2y2 0.002068 0.001429 -0.006653 -0.005946 -0.008327 -0.009307 1Cu 1dxy -0.000384 0.001454 0.000531 0.005206 -0.000354 0.004322 1Cu 2dz2 -0.000919 0.002541 0.000141 0.000279 0.002163 0.003839 1Cu 2dxz -0.003271 -0.004401 -0.002059 -0.000012 0.003466 -0.002032 1Cu 2dyz 0.001496 0.002213 0.000268 0.001963 0.001053 -0.001465 1Cu 2dx2y2 0.000046 0.000667 -0.003939 -0.003474 -0.004547 -0.005545 1Cu 2dxy 0.000198 -0.000647 0.001046 0.002260 -0.001458 0.004628 1Cu 3dz2 0.005185 -0.002647 -0.001116 0.000736 -0.005304 -0.005352 1Cu 3dxz 0.003120 0.003676 0.000441 0.007525 -0.008423 0.000573 1Cu 3dyz -0.004827 -0.001875 -0.014983 -0.001133 0.001811 0.008870 1Cu 3dx2y2 0.005725 -0.000699 0.004886 0.001550 0.011464 0.005553 1Cu 3dxy -0.001146 0.009800 -0.004687 0.003492 0.012274 -0.015770 1Cu 4pz 0.013302 -0.011338 -0.035825 -0.044840 -0.016932 -0.014146 1Cu 4px 0.015720 0.017010 0.008912 -0.014431 0.114182 -0.011800 1Cu 4py -0.024613 -0.065248 -0.010927 0.007540 0.011941 0.023772 1Cu 4dz2 -0.071513 -0.072664 -0.023359 0.132578 0.127055 0.100395 1Cu 4dxz -0.035633 -0.003480 0.001534 -0.019729 0.213781 0.084839 1Cu 4dyz 0.119237 0.094156 0.123822 0.114341 0.034690 -0.106639 1Cu 4dx2y2 0.024648 0.179983 -0.029887 -0.171829 -0.275549 -0.176281 1Cu 4dxy 0.053576 -0.112885 -0.005848 -0.196004 -0.122191 0.276772 1Cu 1f0 0.000030 -0.000173 0.000127 -0.000365 0.000127 0.000157 1Cu 1f+1 0.000044 -0.000039 -0.000150 -0.000104 -0.000117 -0.000049 1Cu 1f-1 -0.000105 0.000062 -0.000009 -0.000363 -0.000111 0.000423 1Cu 1f+2 0.000051 -0.000202 -0.000087 0.000298 -0.000201 0.000130 1Cu 1f-2 0.000041 -0.000153 0.000218 -0.000111 -0.000154 0.000568 1Cu 1f+3 -0.000065 0.000217 -0.000058 0.000260 -0.000197 -0.000183 1Cu 1f-3 0.000084 -0.000235 -0.000111 -0.000041 -0.000173 0.000347 2C 1s -0.007806 0.000228 0.002348 0.008329 0.003978 -0.001777 2C 2s -0.017834 0.000936 0.005037 0.018825 0.008691 -0.004115 2C 3s 0.053080 -0.015849 -0.003266 -0.051268 -0.003714 0.015209 2C 4s -0.100741 0.087130 -0.037300 0.075710 -0.063149 -0.059553 2C 5s 1.383839 -0.001194 -0.591543 -1.853009 -0.495554 1.187165 2C 1pz -0.007627 0.028685 -0.015451 -0.024831 0.002939 0.002706 2C 1px -0.095071 0.028675 -0.056650 0.015218 0.040148 0.019735 2C 1py 0.041414 -0.053323 0.039558 0.117312 -0.100665 -0.038906 2C 2pz -0.008714 0.036898 -0.042285 -0.017865 -0.050722 0.018364 2C 2px -0.018799 0.019305 -0.024369 0.002986 0.001985 0.011355 2C 2py 0.009331 -0.002511 -0.005699 0.016015 -0.048145 0.001968 2C 3pz 0.442834 0.136117 -0.194402 -0.886317 -0.103692 0.462025 2C 3px -0.589380 0.063535 -0.399247 0.076364 0.291608 0.300229 2C 3py 0.441648 -0.206627 -0.053779 0.424550 -0.886082 0.042646 2C 1dz2 -0.004104 0.001272 0.000360 0.000348 0.004265 -0.002058 2C 1dxz -0.006327 0.001224 -0.001891 -0.000762 0.006569 0.002101 2C 1dyz -0.001101 0.000413 0.004187 0.006766 0.000088 -0.006506 2C 1dx2y2 0.006428 -0.000543 0.001352 -0.001182 -0.006205 -0.001278 2C 1dxy -0.007860 -0.000849 -0.003241 0.011575 -0.000976 0.000796 2C 2dz2 -0.002795 0.022909 -0.025387 -0.048608 0.009042 0.016361 2C 2dxz -0.028168 0.031052 -0.036716 -0.036016 0.026360 0.017260 2C 2dyz 0.052522 -0.022597 0.013310 -0.033304 -0.024391 0.017874 2C 2dx2y2 0.028693 -0.018101 0.028473 0.029663 -0.024491 -0.020714 2C 2dxy -0.009527 -0.019656 0.001259 0.036240 -0.017428 -0.000265 2C 1f0 0.001823 0.000543 0.000422 -0.001939 -0.000480 -0.000254 2C 1f+1 0.001250 -0.002680 0.000605 0.002273 -0.002223 0.000376 2C 1f-1 -0.003293 0.002703 -0.003109 -0.002187 -0.000060 0.000959 2C 1f+2 -0.005359 0.002843 -0.003351 -0.000169 0.003278 -0.000284 2C 1f-2 -0.003593 0.002360 -0.001464 0.001487 0.000649 -0.000827 2C 1f+3 0.003416 0.000257 -0.000871 -0.005886 0.000856 0.002637 2C 1f-3 0.002342 -0.003082 0.003999 0.005631 -0.003274 -0.002055 3C 1s -0.002751 -0.009871 0.001573 -0.002371 0.003885 0.005333 3C 2s -0.006174 -0.022244 0.003751 -0.004957 0.008387 0.012099 3C 3s 0.014296 0.058654 -0.010423 0.000694 0.003393 -0.027822 3C 4s -0.004075 -0.075867 0.029059 0.048337 -0.089926 0.117878 3C 5s 0.656251 2.069370 -0.195704 0.674245 -0.889781 -2.927747 3C 1pz -0.073245 -0.117502 -0.049795 -0.028622 -0.101730 -0.072097 3C 1px 0.017251 -0.053114 -0.128329 -0.016064 -0.000390 -0.023581 3C 1py -0.030957 -0.029329 -0.047664 -0.022612 -0.001278 -0.007774 3C 2pz 0.002968 -0.002616 -0.011451 -0.001019 -0.056183 -0.043728 3C 2px 0.024130 0.005463 -0.033818 0.001717 -0.020202 -0.027295 3C 2py -0.043291 -0.030207 -0.015110 -0.039610 0.073328 0.041940 3C 3pz -0.287162 -0.377053 -0.247878 0.084168 -1.047855 -1.394952 3C 3px 0.193862 -0.201780 -0.907258 0.149945 -0.187983 -0.557070 3C 3py -0.349357 -0.989451 -0.174575 -0.276713 0.213959 1.300520 3C 1dz2 -0.000446 0.004713 0.006825 -0.001502 -0.000261 -0.004284 3C 1dxz 0.001797 -0.000597 -0.006137 0.000922 0.007564 0.010497 3C 1dyz 0.004152 0.011400 -0.000787 0.001910 0.000523 -0.010861 3C 1dx2y2 -0.000937 -0.003380 -0.010695 0.002777 -0.007626 -0.014857 3C 1dxy 0.002015 0.004059 -0.000566 0.000422 -0.002463 -0.009755 3C 2dz2 -0.011452 0.003862 0.037896 0.000235 -0.001642 0.015498 3C 2dxz 0.039412 0.042368 -0.015095 0.012223 0.025603 -0.002770 3C 2dyz 0.016715 -0.016515 0.032189 0.012215 0.031400 0.056470 3C 2dx2y2 -0.040011 -0.085038 -0.064572 -0.034725 -0.003871 0.014418 3C 2dxy -0.010886 -0.030418 -0.001771 -0.008825 0.006852 0.022754 3C 1f0 -0.001897 -0.005467 -0.005711 -0.003032 0.001044 0.000877 3C 1f+1 -0.005793 -0.009358 -0.002603 -0.002400 -0.003293 0.000692 3C 1f-1 0.000166 -0.001507 0.003297 0.001039 -0.000177 0.002544 3C 1f+2 -0.000791 0.000091 -0.002268 -0.001431 0.001160 -0.000278 3C 1f-2 0.002024 0.000081 0.002277 0.000534 0.003027 0.004015 3C 1f+3 0.001496 -0.001441 -0.005744 -0.000545 0.000039 -0.001818 3C 1f-3 0.001441 -0.000560 0.001039 0.001087 0.002442 0.003773 4C 1s 0.006129 -0.001985 -0.002079 -0.002558 -0.008073 0.001972 4C 2s 0.013575 -0.004366 -0.004886 -0.004655 -0.018055 0.003694 4C 3s -0.011416 0.009941 0.004364 -0.032959 -0.008501 0.020079 4C 4s -0.118639 0.010165 0.059904 0.332159 0.269359 -0.205658 4C 5s -0.830088 -0.241111 0.728198 0.342280 1.555647 -0.288951 4C 1pz 0.046735 0.004815 -0.006437 -0.025234 -0.054130 0.008540 4C 1px -0.017616 -0.000570 -0.016413 0.036150 -0.010840 0.012241 4C 1py 0.008753 -0.009828 -0.007072 -0.052154 0.031878 0.042594 4C 2pz 0.043874 0.027817 -0.036978 -0.065893 -0.012540 0.028651 4C 2px 0.020701 0.050483 -0.023062 -0.008001 0.012148 0.015377 4C 2py 0.045761 -0.037657 -0.009929 -0.090100 0.053509 0.060849 4C 3pz 0.401138 -0.054702 -0.146444 -0.482049 -0.203799 0.563909 4C 3px 0.131119 -0.020798 0.028091 -0.046716 -0.035988 0.178244 4C 3py 0.073613 0.295574 -0.186863 -0.576904 0.211849 0.393063 4C 1dz2 -0.001468 0.000449 -0.000907 0.005168 -0.003658 0.000377 4C 1dxz 0.005955 0.000806 0.002230 -0.006008 -0.001618 -0.000758 4C 1dyz 0.000023 0.000468 -0.001300 0.004776 -0.005644 -0.002993 4C 1dx2y2 0.000147 0.000427 0.000950 0.005311 -0.002485 -0.004037 4C 1dxy 0.002425 0.000660 0.001540 0.001385 -0.003797 -0.003789 4C 2dz2 -0.004578 -0.019930 0.011938 0.032579 -0.010935 -0.010495 4C 2dxz 0.039004 -0.001858 0.006197 -0.013767 -0.021299 -0.004820 4C 2dyz -0.002801 -0.001279 0.010507 0.017462 0.013961 -0.012781 4C 2dx2y2 -0.014099 0.000850 -0.001384 0.005198 0.031279 0.000592 4C 2dxy 0.014248 0.006601 0.010320 -0.003862 0.024368 -0.005605 4C 1f0 0.001952 0.000771 -0.000012 -0.004526 -0.001312 0.001579 4C 1f+1 0.001158 -0.000627 -0.001173 -0.002710 -0.004019 0.003464 4C 1f-1 -0.000111 0.000582 -0.001392 -0.001299 -0.002706 0.001922 4C 1f+2 -0.005018 0.000417 -0.000823 0.002628 0.006170 -0.000893 4C 1f-2 -0.001311 0.002173 -0.001844 -0.001112 0.000844 0.000402 4C 1f+3 -0.000158 -0.001885 0.000975 0.001439 -0.000082 0.000763 4C 1f-3 0.000084 0.000210 -0.000850 -0.000916 -0.004042 0.000601 5C 1s 0.004259 0.005048 -0.004725 0.000094 -0.008855 -0.017127 5C 2s 0.009676 0.010048 -0.010423 0.000051 -0.019863 -0.037699 5C 3s -0.026437 0.030276 0.003712 0.017660 -0.005864 0.020708 5C 4s 0.000983 -0.414074 0.093605 -0.104796 0.272919 0.453246 5C 5s -0.623810 -0.521258 0.458205 -0.588968 1.896477 2.136006 5C 1pz 0.017239 0.065910 0.015255 -0.009855 0.029181 -0.014848 5C 1px -0.001489 0.013861 -0.029254 0.026887 0.001695 -0.012908 5C 1py -0.002894 -0.014027 0.016416 -0.018955 0.060129 0.111683 5C 2pz 0.028640 0.093019 0.010607 -0.026364 0.045503 -0.033330 5C 2px 0.035479 0.059986 -0.010041 -0.003543 -0.006957 -0.036318 5C 2py -0.065807 -0.082074 -0.008845 -0.055344 0.033072 0.175100 5C 3pz 0.262138 0.568996 0.130420 0.336552 0.074233 -0.852985 5C 3px -0.106109 0.325447 0.026519 0.205263 -0.183722 -0.576133 5C 3py -0.034850 -0.402750 0.125810 -0.251310 0.434154 1.570673 5C 1dz2 0.000874 0.005870 0.001502 0.000349 0.004682 0.001829 5C 1dxz 0.001715 0.004199 0.002343 -0.000741 0.000475 -0.000765 5C 1dyz -0.000613 0.006970 0.004319 -0.000631 0.005448 -0.003143 5C 1dx2y2 -0.000094 -0.000855 0.004325 -0.002544 0.001416 0.001211 5C 1dxy 0.000328 -0.000148 -0.004516 0.001993 0.004508 0.001597 5C 2dz2 0.005110 0.021257 -0.011036 0.014611 -0.015948 -0.013166 5C 2dxz -0.019171 -0.002338 0.001235 -0.001817 -0.018404 -0.001450 5C 2dyz 0.012341 0.029864 0.005814 -0.000470 -0.034135 -0.015556 5C 2dx2y2 0.029016 0.026975 0.033109 -0.001608 0.011682 0.004409 5C 2dxy 0.010414 0.011090 -0.012524 0.006784 0.008310 -0.002449 5C 1f0 -0.000016 0.000383 0.000174 -0.000005 0.000152 0.000396 5C 1f+1 -0.001189 0.000976 -0.000966 0.002433 -0.003047 -0.003560 5C 1f-1 0.001717 0.002468 0.001954 0.000672 0.001892 0.001397 5C 1f+2 -0.001782 -0.002746 -0.002365 -0.001860 0.001872 0.003484 5C 1f-2 0.000745 -0.001995 0.002113 -0.000413 0.005675 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0.023348 0.076387 0.004688 0.056588 32O 1py 0.033066 0.009021 -0.010982 -0.044926 -0.036293 -0.004721 32O 2pz 0.003919 0.029742 0.049822 -0.000829 -0.007641 0.010246 32O 2px -0.013870 0.002851 0.010179 0.045594 -0.014969 0.038072 32O 2py 0.017325 0.006428 -0.006704 -0.023110 -0.019497 -0.002858 32O 3pz 0.043399 0.146684 0.172142 -0.042380 -0.093693 0.010808 32O 3px -0.115099 -0.028589 0.082800 0.208253 0.148720 0.101490 32O 3py 0.063226 -0.024247 -0.023199 -0.127371 -0.066214 0.048444 32O 1dz2 -0.000314 -0.000147 -0.000329 0.000689 0.000200 0.000268 32O 1dxz -0.000421 -0.000011 0.000121 0.001179 -0.000079 0.000438 32O 1dyz 0.000389 -0.000436 -0.000309 -0.000141 -0.000062 0.000040 32O 1dx2y2 -0.000197 -0.000078 0.000246 -0.000551 0.000330 0.000086 32O 1dxy -0.000229 -0.000047 -0.000002 0.000684 0.000332 -0.000520 32O 2dz2 -0.004017 -0.004474 -0.002943 0.003181 0.003722 0.004237 32O 2dxz -0.003322 -0.000387 0.003696 0.006595 -0.001183 0.006434 32O 2dyz 0.000784 -0.001565 -0.005452 -0.004247 0.001735 -0.001966 32O 2dx2y2 -0.002748 -0.000115 0.003238 0.002353 0.005021 0.000423 32O 2dxy 0.001617 0.001447 -0.001875 -0.002321 -0.000258 -0.005160 32O 1f0 -0.000314 0.000029 0.000534 0.000275 0.000252 0.000449 32O 1f+1 0.000242 0.000393 0.000418 0.000007 -0.000334 0.000011 32O 1f-1 -0.000514 -0.000607 -0.000282 0.000265 0.000498 0.000803 32O 1f+2 0.000180 0.000413 0.000261 -0.000073 -0.000195 -0.000249 32O 1f-2 -0.000459 -0.000201 0.000346 0.000801 0.000110 0.000703 32O 1f+3 0.000025 0.000124 0.000025 0.000083 0.000146 -0.000396 32O 1f-3 0.000054 0.000105 -0.000240 0.000267 -0.000014 -0.000312 33O 1s -0.000771 -0.000848 0.001998 0.011190 0.002272 0.001181 33O 2s -0.001434 -0.001974 0.004974 0.027885 0.005360 0.002768 33O 3s -0.004352 0.001781 -0.009652 -0.056610 -0.004529 -0.002081 33O 4s 0.042159 0.019302 -0.001034 -0.034738 -0.027696 -0.022594 33O 5s -0.095579 -0.053008 -0.115796 -0.147752 -0.283130 0.065873 33O 1pz -0.030289 0.004382 -0.003979 -0.005632 -0.007053 -0.008099 33O 1px 0.005944 0.015515 0.001109 -0.002457 0.020257 -0.016285 33O 1py 0.014104 -0.024526 -0.009371 0.025148 0.051119 -0.005814 33O 2pz -0.023125 0.009242 -0.003481 0.006734 -0.015701 -0.006133 33O 2px 0.006070 0.012148 -0.000818 -0.007180 0.032307 -0.005142 33O 2py 0.011932 -0.010872 0.002643 0.021569 0.040887 -0.007629 33O 3pz -0.062938 -0.057571 -0.037350 0.016675 -0.099717 -0.030238 33O 3px 0.006302 0.055473 0.051303 -0.077662 0.097398 -0.050725 33O 3py 0.012003 -0.084677 -0.077027 0.055973 0.069369 -0.024030 33O 1dz2 -0.000056 0.000260 0.000494 0.000565 0.000933 0.000282 33O 1dxz 0.000454 -0.000107 -0.000340 -0.000112 -0.000677 -0.000115 33O 1dyz -0.000719 -0.000247 0.000592 -0.000172 -0.000231 0.000898 33O 1dx2y2 0.000003 -0.000078 0.000216 -0.000092 -0.000573 -0.000152 33O 1dxy 0.000046 0.000265 -0.000386 0.000415 -0.000130 -0.000579 33O 2dz2 -0.001366 -0.000774 0.000489 0.002779 0.003417 0.001023 33O 2dxz 0.004144 0.004378 0.002381 -0.007143 0.004093 0.001196 33O 2dyz -0.004074 -0.000831 0.002268 -0.004169 -0.005803 0.003121 33O 2dx2y2 0.000516 -0.001917 -0.002761 0.004844 -0.005704 -0.002321 33O 2dxy 0.001300 0.000720 -0.001320 -0.001899 -0.002040 0.000620 33O 1f0 0.000085 0.000141 0.000253 -0.000213 0.000437 0.000174 33O 1f+1 0.000356 0.000321 -0.000048 -0.000446 -0.000160 -0.000045 33O 1f-1 -0.000266 -0.000138 -0.000027 -0.000101 -0.000399 0.000277 33O 1f+2 -0.000219 -0.000309 -0.000122 0.000628 -0.000758 -0.000107 33O 1f-2 0.000190 0.000237 -0.000048 -0.000029 0.000345 -0.000305 33O 1f+3 -0.000167 -0.000223 -0.000198 0.000159 -0.000734 -0.000147 33O 1f-3 0.000123 0.000059 -0.000173 -0.000132 0.000043 -0.000094 34O 1s 0.006958 -0.000821 -0.002946 -0.008707 0.000701 0.000157 34O 2s 0.017264 -0.002251 -0.007806 -0.021575 0.001328 0.000970 34O 3s -0.034033 0.007962 0.023401 0.041286 0.005509 -0.012841 34O 4s -0.023117 -0.013119 -0.033323 0.037185 -0.033978 0.060881 34O 5s -0.043826 0.151911 0.073055 0.146354 -0.161997 -0.183713 34O 1pz 0.034206 -0.041893 0.031652 -0.026502 0.036494 -0.005193 34O 1px -0.007769 0.006405 0.006465 -0.018474 -0.024692 0.010977 34O 1py 0.023412 0.006964 -0.012605 -0.010885 -0.005987 -0.014201 34O 2pz 0.023394 -0.031032 0.019163 -0.019239 0.032286 -0.010513 34O 2px 0.000093 0.005660 -0.008919 -0.014195 -0.037257 0.028294 34O 2py 0.014765 0.009200 -0.007012 -0.010773 -0.005716 -0.013790 34O 3pz 0.071002 -0.083755 0.095539 -0.048100 0.043173 0.044866 34O 3px 0.023928 -0.009147 -0.008565 -0.077385 -0.132147 -0.023921 34O 3py 0.016895 -0.008142 -0.014120 0.029768 0.064833 -0.105182 34O 1dz2 0.000027 -0.000484 0.000558 0.000473 -0.000086 -0.000018 34O 1dxz -0.000001 0.000986 -0.000114 -0.000485 0.000083 -0.000681 34O 1dyz -0.000256 -0.000856 0.000167 0.000408 0.000501 -0.000255 34O 1dx2y2 -0.000227 0.000058 0.000226 -0.000231 -0.000303 0.000477 34O 1dxy 0.000199 -0.000199 0.000061 0.000178 -0.001605 0.002376 34O 2dz2 -0.002477 -0.000710 0.002442 0.002828 0.004021 0.001944 34O 2dxz -0.002973 0.003336 0.000096 -0.000628 0.000596 -0.000412 34O 2dyz 0.005171 -0.005446 0.002554 -0.000932 0.005022 -0.002333 34O 2dx2y2 0.000731 -0.002371 -0.000739 -0.004129 -0.007940 0.002344 34O 2dxy 0.000730 -0.000360 0.000183 0.004129 -0.002868 0.004162 34O 1f0 0.000133 -0.000298 0.000000 0.000015 -0.000110 0.000206 34O 1f+1 0.000045 -0.000196 0.000345 0.000410 0.000942 -0.000208 34O 1f-1 0.000070 0.000141 -0.000191 -0.000129 0.000015 -0.000259 34O 1f+2 -0.000178 0.000178 -0.000073 -0.000027 0.000325 -0.000271 34O 1f-2 0.000111 -0.000331 -0.000038 0.000041 0.000381 0.000123 34O 1f+3 0.000044 0.000236 0.000204 0.000260 0.001030 -0.000609 34O 1f-3 -0.000047 -0.000014 0.000002 -0.000532 0.000174 -0.000747 35O 1s 0.001687 0.000896 -0.001742 -0.003412 0.004277 -0.007964 35O 2s 0.004659 0.002424 -0.004071 -0.008081 0.010363 -0.019988 35O 3s -0.015688 -0.008014 0.004166 0.008738 -0.013942 0.042011 35O 4s 0.026774 0.012643 0.029231 0.045861 -0.034830 0.011913 35O 5s -0.174805 -0.013709 -0.082871 -0.067258 -0.403345 0.293664 35O 1pz 0.011406 0.016305 0.020499 0.016696 0.006364 -0.009057 35O 1px 0.009444 0.011478 0.009054 -0.011076 -0.025956 -0.003121 35O 1py 0.008647 -0.022720 -0.019472 0.008622 0.027851 0.001756 35O 2pz 0.012226 0.022782 0.022458 0.012901 0.004260 -0.005149 35O 2px 0.001673 0.011953 0.006090 -0.001975 -0.042977 0.002278 35O 2py 0.008348 -0.006017 -0.007593 0.006619 0.012262 -0.006910 35O 3pz 0.022807 -0.019493 -0.012938 0.056386 -0.024400 -0.039871 35O 3px 0.027230 0.049445 -0.009493 -0.018930 -0.198605 -0.018440 35O 3py 0.022957 -0.068442 -0.083715 0.054691 -0.008776 0.026285 35O 1dz2 -0.000099 0.000109 0.000136 -0.000360 -0.000460 -0.000118 35O 1dxz -0.000149 0.000192 0.000439 -0.000893 0.001228 -0.000507 35O 1dyz -0.000456 -0.000032 -0.000141 -0.001161 0.000359 -0.000068 35O 1dx2y2 0.000450 0.000089 0.000200 0.000950 0.000708 -0.000584 35O 1dxy -0.000809 -0.000582 -0.000093 -0.001466 0.000085 0.000193 35O 2dz2 -0.002207 0.000260 0.001167 -0.004227 0.002577 0.000978 35O 2dxz -0.002842 -0.000689 -0.000085 -0.002279 0.004897 -0.001846 35O 2dyz -0.002652 -0.000589 0.002087 -0.003263 -0.003514 0.002285 35O 2dx2y2 -0.002108 -0.001017 -0.003368 0.002532 -0.005404 -0.001433 35O 2dxy -0.004659 -0.001181 -0.001487 -0.001950 -0.007743 0.000565 35O 1f0 0.000063 0.000084 0.000082 0.000094 -0.000450 0.000155 35O 1f+1 -0.000152 -0.000097 0.000027 -0.000362 0.000512 0.000149 35O 1f-1 0.000022 -0.000029 -0.000041 -0.000080 0.000183 0.000064 35O 1f+2 -0.000091 0.000094 0.000087 -0.000068 0.000529 -0.000214 35O 1f-2 -0.000166 -0.000088 -0.000193 -0.000435 0.000103 -0.000011 35O 1f+3 -0.000294 -0.000063 0.000053 -0.000458 0.000215 0.000319 35O 1f-3 0.000117 0.000048 0.000167 0.000152 0.001094 0.000164 126 127 128 129 130 131 0.14827 0.14996 0.15351 0.16907 0.17186 0.17269 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000646 0.001321 -0.005657 -0.002484 -0.002704 -0.000141 0Cu 2s -0.002138 -0.004167 0.015462 0.007557 0.008377 0.000271 0Cu 3s 0.004870 0.010306 -0.048283 -0.019869 -0.021372 -0.001402 0Cu 4s 0.007431 0.013177 -0.028763 -0.021292 -0.025272 0.000078 0Cu 5s -0.103547 -0.026459 -0.513068 0.366923 0.217677 -0.487890 0Cu 6s 0.135284 -0.381090 1.052737 -0.771526 -0.343510 1.043589 0Cu 1pz 0.001736 0.002062 -0.005579 0.000088 0.012557 0.005765 0Cu 1px -0.000553 0.000327 0.022275 0.003370 0.007968 -0.009188 0Cu 1py 0.000141 -0.000743 0.011154 0.012711 -0.001219 0.009289 0Cu 2pz -0.005146 -0.006525 0.015586 -0.000181 -0.035390 -0.016969 0Cu 2px 0.001537 -0.001073 -0.062777 -0.009653 -0.022678 0.027371 0Cu 2py -0.000444 0.001866 -0.032488 -0.035877 0.003446 -0.027756 0Cu 3pz 0.001323 0.004548 0.004496 -0.000696 -0.008295 0.003442 0Cu 3px 0.000405 0.000964 -0.013181 -0.000574 -0.002802 -0.009695 0Cu 3py 0.000323 0.002253 0.002764 -0.007687 0.000782 0.008137 0Cu 1dz2 0.003742 -0.003958 -0.002591 0.004564 0.011064 0.009885 0Cu 1dxz -0.005541 0.008129 -0.013230 -0.001672 -0.015717 0.001967 0Cu 1dyz 0.013360 -0.003877 0.001556 0.005695 -0.009163 0.007686 0Cu 1dx2y2 -0.001217 -0.001986 0.018039 0.000736 -0.008934 -0.009618 0Cu 1dxy 0.003972 0.004913 -0.009228 -0.019929 0.000564 -0.029568 0Cu 2dz2 0.002855 -0.002970 -0.002403 0.002079 0.001942 0.004595 0Cu 2dxz -0.001844 0.006022 -0.006885 0.000559 -0.003125 0.001982 0Cu 2dyz 0.006374 -0.002239 -0.000137 0.000979 -0.003606 0.001698 0Cu 2dx2y2 0.000534 -0.000773 0.008529 -0.001479 -0.002108 -0.005523 0Cu 2dxy 0.002455 0.003948 -0.000913 -0.004221 -0.000435 -0.008583 0Cu 3dz2 0.002901 0.006735 0.004522 0.000423 0.023583 0.010874 0Cu 3dxz -0.006795 -0.012774 -0.000686 -0.010588 -0.031724 0.005396 0Cu 3dyz 0.023936 0.002109 0.004434 0.012649 -0.005951 0.015261 0Cu 3dx2y2 -0.005004 -0.001593 0.005486 0.013951 -0.014101 -0.014110 0Cu 3dxy 0.005407 -0.008336 -0.020502 -0.036439 0.005564 -0.045513 0Cu 4pz -0.014927 -0.023698 -0.110366 0.010184 0.144513 -0.033098 0Cu 4px -0.004572 0.003125 0.364998 0.006268 0.068615 0.145590 0Cu 4py -0.000735 -0.015669 0.036064 0.138627 -0.014606 -0.058758 0Cu 4dz2 0.183811 -0.093992 -0.210731 -0.059764 -0.172311 -0.132105 0Cu 4dxz 0.075449 0.268169 -0.201039 0.004979 0.266936 -0.116018 0Cu 4dyz 0.293934 0.140573 -0.089961 -0.030922 0.291999 -0.065267 0Cu 4dx2y2 0.136833 0.055568 0.279208 0.085163 0.187404 0.272797 0Cu 4dxy 0.167823 0.120573 0.425486 0.435805 0.005291 0.726408 0Cu 1f0 0.000119 0.000052 -0.000366 -0.000437 0.000137 -0.000159 0Cu 1f+1 -0.000175 -0.000352 0.000149 -0.000050 -0.000440 -0.000128 0Cu 1f-1 0.000124 -0.000423 -0.000110 -0.000697 -0.000503 -0.000321 0Cu 1f+2 0.000122 0.000619 0.000342 0.000180 0.001030 -0.000027 0Cu 1f-2 -0.000354 0.000132 0.000029 -0.000568 0.000481 -0.000275 0Cu 1f+3 -0.000022 -0.000300 0.000552 0.000379 -0.000510 0.000144 0Cu 1f-3 0.000167 -0.000158 0.000153 -0.000342 0.000095 -0.000266 1Cu 1s 0.000468 -0.001463 -0.005503 0.002657 0.002796 -0.003163 1Cu 2s -0.001582 0.004531 0.014987 -0.008079 -0.008657 0.009669 1Cu 3s 0.003465 -0.011564 -0.047063 0.021266 0.022113 -0.025235 1Cu 4s 0.005728 -0.013616 -0.027352 0.022782 0.026086 -0.028611 1Cu 5s -0.097287 0.002603 -0.521692 -0.323963 -0.198542 -0.276271 1Cu 6s 0.162018 0.423991 1.033365 0.669023 0.293762 0.804339 1Cu 1pz -0.001709 0.002095 0.005429 0.000571 0.012795 -0.003507 1Cu 1px 0.000431 -0.000293 -0.022174 0.002535 0.007877 0.005917 1Cu 1py -0.000078 -0.001154 -0.011023 0.013651 -0.001091 -0.007838 1Cu 2pz 0.005104 -0.006611 -0.015143 -0.001611 -0.036137 0.010558 1Cu 2px -0.001178 0.000656 0.062496 -0.007141 -0.022396 -0.017984 1Cu 2py 0.000248 0.003079 0.032124 -0.038723 0.003048 0.023666 1Cu 3pz -0.001619 0.004468 -0.004573 -0.000328 -0.007716 -0.004392 1Cu 3px -0.000459 0.001498 0.013112 -0.001719 -0.003064 0.009943 1Cu 3py -0.000206 0.002002 -0.002877 -0.006500 0.001029 -0.009148 1Cu 1dz2 0.003404 0.004019 -0.002541 -0.005578 -0.011881 0.009306 1Cu 1dxz -0.005038 -0.008861 -0.013152 0.001280 0.015805 0.004607 1Cu 1dyz 0.013078 0.004462 0.001579 -0.006515 0.009141 0.007387 1Cu 1dx2y2 -0.000748 0.002466 0.017934 0.000292 0.009400 -0.010772 1Cu 1dxy 0.003768 -0.005333 -0.008815 0.023082 0.000052 -0.027549 1Cu 2dz2 0.002617 0.003052 -0.002382 -0.002554 -0.002173 0.004360 1Cu 2dxz -0.001526 -0.006350 -0.006782 -0.000808 0.003125 0.002450 1Cu 2dyz 0.006211 0.002472 -0.000104 -0.001153 0.003585 0.001753 1Cu 2dx2y2 0.000839 0.001038 0.008485 0.002060 0.002332 -0.005671 1Cu 2dxy 0.002300 -0.003998 -0.000683 0.005130 0.000542 -0.008418 1Cu 3dz2 0.003431 -0.006804 0.004589 -0.001552 -0.025085 0.009998 1Cu 3dxz -0.007081 0.012453 -0.001091 0.009647 0.031521 0.010609 1Cu 3dyz 0.024085 -0.001031 0.004324 -0.014214 0.005964 0.013361 1Cu 3dx2y2 -0.005454 0.001550 0.005427 -0.012335 0.015001 -0.016242 1Cu 3dxy 0.005782 0.007657 -0.020599 0.041399 -0.003991 -0.039928 1Cu 4pz 0.017678 -0.020737 0.110704 0.005887 0.136661 0.055898 1Cu 4px 0.004570 -0.009629 -0.364876 0.024397 0.074787 -0.166497 1Cu 4py 0.000100 -0.014454 -0.033403 0.127981 -0.016863 0.077524 1Cu 4dz2 0.178423 0.096080 -0.209064 0.073638 0.190172 -0.156044 1Cu 4dxz 0.082284 -0.274328 -0.189581 0.013085 -0.266860 -0.187938 1Cu 4dyz 0.299628 -0.134905 -0.081560 0.036521 -0.299865 -0.097018 1Cu 4dx2y2 0.147288 -0.040382 0.275559 -0.116709 -0.204382 0.310378 1Cu 4dxy 0.161836 -0.096047 0.425226 -0.518744 -0.027581 0.675582 1Cu 1f0 -0.000123 0.000053 0.000360 -0.000456 0.000126 0.000158 1Cu 1f+1 0.000188 -0.000352 -0.000133 -0.000061 -0.000450 0.000039 1Cu 1f-1 -0.000125 -0.000427 0.000124 -0.000725 -0.000526 0.000168 1Cu 1f+2 -0.000149 0.000598 -0.000364 0.000176 0.001037 0.000028 1Cu 1f-2 0.000330 0.000143 -0.000037 -0.000591 0.000475 0.000166 1Cu 1f+3 0.000040 -0.000312 -0.000531 0.000399 -0.000505 -0.000212 1Cu 1f-3 -0.000175 -0.000166 -0.000149 -0.000366 0.000087 0.000141 2C 1s -0.005011 0.005832 0.001034 -0.001454 -0.001486 -0.002132 2C 2s -0.011413 0.013461 0.002364 -0.003066 -0.003176 -0.004117 2C 3s 0.012047 -0.039112 -0.001509 -0.013186 -0.015780 -0.028678 2C 4s -0.018848 0.162677 0.014908 0.109836 0.097765 0.219638 2C 5s 3.458763 -3.014491 -0.399154 -0.290201 0.150970 0.080263 2C 1pz 0.034276 -0.004716 -0.064425 0.069295 0.099243 0.073705 2C 1px 0.009204 0.017867 -0.043591 0.005060 0.033847 0.026578 2C 1py 0.018822 -0.068826 -0.020381 0.029402 -0.004022 -0.038014 2C 2pz 0.134559 -0.041718 -0.014050 0.083608 0.108992 0.125362 2C 2px 0.027069 -0.001443 -0.024477 0.014783 0.036473 0.006614 2C 2py 0.086470 -0.050803 -0.016744 0.050301 0.038236 0.028196 2C 3pz 1.619670 -1.412775 -0.754876 0.453638 0.949383 0.269124 2C 3px 0.262559 -0.148922 -0.290420 -0.232970 0.170332 0.151023 2C 3py 1.171182 -1.365810 -0.343909 0.376069 0.179463 0.111826 2C 1dz2 -0.010954 0.014422 0.006374 -0.004759 -0.004457 0.002964 2C 1dxz -0.006506 0.008223 -0.000530 -0.002785 0.001358 -0.002832 2C 1dyz -0.013962 0.015615 0.010212 -0.003010 -0.011086 0.000121 2C 1dx2y2 0.006395 -0.007393 -0.000942 0.004602 0.001602 0.002122 2C 1dxy -0.002474 0.000744 -0.001775 -0.001433 -0.003259 -0.004144 2C 2dz2 0.047346 -0.023540 0.006319 -0.000708 0.006007 0.016058 2C 2dxz 0.027913 0.002095 -0.000829 0.001799 0.012763 0.032947 2C 2dyz 0.046586 -0.051878 0.025340 -0.008681 -0.013497 -0.025856 2C 2dx2y2 -0.021425 -0.002939 0.001754 0.000621 -0.003315 -0.015738 2C 2dxy 0.007054 -0.019087 0.005542 -0.006855 -0.009276 -0.013968 2C 1f0 0.001429 -0.000462 -0.000338 0.000111 0.001707 0.000812 2C 1f+1 0.001876 -0.003172 0.001385 -0.001625 -0.001446 -0.003216 2C 1f-1 0.005523 -0.001617 -0.001079 0.002745 0.003844 0.005893 2C 1f+2 -0.001696 0.003539 -0.001599 0.000203 0.001551 0.003917 2C 1f-2 0.000369 0.002450 -0.002536 0.002918 0.004170 0.004494 2C 1f+3 0.002646 -0.003008 0.001143 -0.001400 -0.000987 -0.001986 2C 1f-3 -0.002052 0.000121 0.000339 0.000241 -0.000982 -0.002886 3C 1s 0.002769 0.001075 0.000908 0.000952 -0.001557 -0.001287 3C 2s 0.006166 0.002517 0.001911 0.001875 -0.003133 -0.002364 3C 3s 0.004608 -0.008876 0.004170 0.022424 -0.019508 -0.024509 3C 4s -0.016077 0.051894 -0.010175 -0.108622 0.153640 0.168054 3C 5s -2.989757 -1.142781 -0.272861 -0.341103 -0.554498 0.446265 3C 1pz -0.002705 0.035079 -0.004106 0.008250 0.031012 -0.029893 3C 1px -0.006475 0.000090 -0.011704 -0.016145 0.004031 -0.019765 3C 1py 0.036482 0.015274 0.078463 0.109983 -0.076579 -0.066198 3C 2pz -0.062818 -0.006286 -0.006632 -0.043807 0.046939 0.039305 3C 2px -0.049551 -0.012196 -0.010623 -0.030806 0.025984 0.011048 3C 2py 0.126264 0.031070 0.026739 0.133320 -0.092197 -0.105281 3C 3pz -0.918166 -0.030212 -0.240070 -0.133612 0.421708 -0.078249 3C 3px -0.566095 -0.269024 -0.144546 -0.628804 -0.042723 0.214966 3C 3py 1.466966 0.589691 0.840494 1.020185 -0.327497 -0.363450 3C 1dz2 -0.001662 0.000359 -0.003493 0.000509 0.001394 -0.003332 3C 1dxz 0.005190 -0.001101 0.004479 -0.000099 -0.004512 0.003456 3C 1dyz -0.010912 -0.006871 -0.008484 -0.011641 0.002325 0.001955 3C 1dx2y2 -0.010344 -0.002451 -0.002268 -0.004258 0.003963 0.000224 3C 1dxy -0.007385 -0.002921 -0.006145 -0.007471 0.001841 -0.000592 3C 2dz2 0.008279 -0.002039 -0.000453 -0.002836 0.004523 0.018499 3C 2dxz -0.022547 -0.019465 -0.005749 -0.004053 -0.003870 -0.005597 3C 2dyz 0.033263 0.014540 -0.022329 -0.012325 0.013703 0.015549 3C 2dx2y2 0.054580 0.022603 -0.001985 0.023259 -0.005251 -0.035029 3C 2dxy 0.028291 0.013999 -0.009291 0.000679 0.005750 0.003987 3C 1f0 0.004279 0.001671 0.000802 0.004225 -0.002116 -0.004847 3C 1f+1 0.002504 0.002412 -0.000080 0.000296 0.001260 -0.000207 3C 1f-1 0.000019 0.001021 -0.001173 -0.002793 0.001428 0.002759 3C 1f+2 0.003222 -0.000168 0.002766 0.004966 -0.004349 -0.004449 3C 1f-2 0.002353 0.001035 -0.001578 -0.000716 0.000558 0.000980 3C 1f+3 -0.002220 -0.000312 -0.000912 -0.000986 0.000659 -0.001692 3C 1f-3 0.001828 0.000504 -0.001625 -0.001234 0.002027 0.002305 4C 1s 0.017450 -0.018855 -0.018581 0.014192 0.018043 0.005785 4C 2s 0.038299 -0.041552 -0.041996 0.032321 0.040993 0.013033 4C 3s -0.010043 0.030211 0.087218 -0.075129 -0.075911 0.017091 4C 4s -0.467016 0.459955 0.139207 0.046192 -0.071313 -0.232812 4C 5s -2.882966 2.145072 0.976562 -1.273935 -1.986773 -1.893170 4C 1pz 0.089970 -0.107022 -0.001102 0.016273 0.004028 0.001862 4C 1px 0.014130 -0.031015 -0.022731 0.021442 0.008498 -0.040208 4C 1py 0.037328 -0.026003 -0.022063 -0.012049 0.051908 0.005188 4C 2pz 0.174236 -0.164817 0.001327 0.077118 0.022240 -0.041186 4C 2px 0.031580 -0.057985 -0.008825 0.015095 0.013281 -0.067566 4C 2py 0.077602 -0.055233 -0.019802 -0.007652 0.094579 -0.027569 4C 3pz 1.834288 -1.542942 -0.476355 -0.132720 0.159601 0.168831 4C 3px 0.250675 -0.352274 -0.368696 0.108842 0.202475 -0.559863 4C 3py 1.181038 -0.976252 -0.428130 0.054629 0.018206 -0.173648 4C 1dz2 0.002207 -0.001332 -0.001452 0.004387 -0.000820 -0.000556 4C 1dxz 0.002006 -0.001023 0.005589 -0.001985 -0.006422 0.001483 4C 1dyz 0.002148 0.001814 -0.002789 0.006831 0.010596 0.009156 4C 1dx2y2 -0.001545 0.000082 -0.002758 0.008899 0.004092 0.005758 4C 1dxy 0.000653 0.000675 -0.001432 0.005690 0.004836 0.006455 4C 2dz2 -0.033488 -0.000230 -0.021242 -0.019077 -0.007168 -0.013822 4C 2dxz -0.018543 -0.006169 0.004289 -0.034931 -0.005150 -0.004119 4C 2dyz -0.050426 0.010947 -0.038082 0.007102 -0.013083 -0.011363 4C 2dx2y2 0.013628 0.009176 0.001218 0.014134 0.014793 -0.008262 4C 2dxy -0.013319 0.008687 -0.017522 0.003595 0.002376 -0.023750 4C 1f0 0.003045 -0.001260 0.001565 -0.000333 0.000481 0.003944 4C 1f+1 0.003892 -0.003640 0.000329 -0.004055 -0.000647 0.001682 4C 1f-1 0.007282 -0.003963 0.000308 0.000802 0.001831 0.004052 4C 1f+2 -0.005862 0.005415 -0.002815 0.002760 0.000913 -0.003357 4C 1f-2 0.002534 -0.001295 -0.001423 0.001003 0.000289 0.000007 4C 1f+3 -0.000460 0.000612 -0.001370 -0.000379 0.001571 -0.002467 4C 1f-3 0.003700 -0.004049 0.000604 -0.001244 -0.003067 0.001963 5C 1s -0.014099 -0.004243 -0.018600 -0.019726 0.014231 0.004355 5C 2s -0.030870 -0.008877 -0.042046 -0.044793 0.032450 0.009675 5C 3s 0.005617 -0.007929 0.084726 0.083604 -0.075789 0.018286 5C 4s 0.384238 0.199700 0.156581 0.077093 0.058886 -0.193127 5C 5s 2.474955 0.500051 1.007086 2.283447 -1.291243 -1.499406 5C 1pz -0.030630 -0.036787 -0.023926 -0.050968 -0.019366 0.014900 5C 1px -0.027532 -0.025391 0.012694 -0.009144 0.000277 0.021865 5C 1py 0.071801 0.011702 0.011791 0.012930 -0.015222 0.020731 5C 2pz -0.065038 -0.063908 -0.027381 -0.098140 -0.025620 -0.003002 5C 2px -0.061833 -0.030795 0.003961 -0.035873 0.046738 0.005674 5C 2py 0.157375 0.042881 0.008172 0.051190 -0.058228 0.064298 5C 3pz -0.995214 -0.324962 -0.389547 -0.124080 -0.090005 0.019341 5C 3px -0.723551 -0.227284 0.074804 0.110817 0.086012 0.464259 5C 3py 1.662261 0.601178 0.534625 0.373757 0.236601 -0.195871 5C 1dz2 0.000074 -0.003001 0.003746 0.003841 -0.010055 -0.002800 5C 1dxz -0.001333 -0.000912 -0.000261 0.002242 -0.004726 -0.004033 5C 1dyz 0.001150 -0.001901 0.003166 0.012683 -0.009060 -0.008090 5C 1dx2y2 0.002208 0.001938 -0.004233 -0.005775 0.002286 0.000410 5C 1dxy 0.000910 -0.001699 0.001067 0.001263 -0.002892 -0.000918 5C 2dz2 -0.006637 -0.005218 0.006921 0.013492 -0.001581 0.010320 5C 2dxz 0.019037 0.004013 -0.004129 0.006409 -0.009132 0.009516 5C 2dyz -0.040848 -0.013217 0.038360 -0.019017 -0.012968 0.017173 5C 2dx2y2 -0.040428 -0.013087 0.008480 -0.030784 0.039310 0.021391 5C 2dxy -0.030766 -0.010570 0.009962 -0.005450 0.008761 -0.006827 5C 1f0 0.002771 0.001078 0.000409 0.003094 -0.001320 -0.001732 5C 1f+1 -0.002067 0.000277 0.001336 0.003175 -0.001494 0.000679 5C 1f-1 -0.000167 -0.000704 -0.000436 -0.000679 0.001390 0.001479 5C 1f+2 0.004894 0.000331 0.001515 0.000440 -0.002244 -0.000292 5C 1f-2 0.005035 0.001410 -0.001126 -0.000233 0.001778 -0.002604 5C 1f+3 -0.005427 -0.003272 0.002685 -0.001117 -0.003626 0.006352 5C 1f-3 0.002828 0.002342 0.000567 -0.001437 0.003229 -0.000044 6C 1s -0.015017 0.003211 -0.018637 0.019091 -0.014392 0.006366 6C 2s -0.032878 0.006572 -0.042113 0.043373 -0.032824 0.014233 6C 3s 0.006642 0.011075 0.083953 -0.084787 0.075480 0.010936 6C 4s 0.409288 -0.184219 0.163419 -0.056050 -0.054541 -0.210100 6C 5s 2.579784 -0.388269 1.027720 -2.101956 1.367959 -1.730122 6C 1pz 0.032675 -0.034921 0.025039 -0.048845 -0.019233 -0.019042 6C 1px 0.028830 -0.025031 -0.011471 -0.005830 0.000371 -0.034463 6C 1py -0.076605 0.008846 -0.011992 0.015378 -0.014921 -0.021933 6C 2pz 0.069280 -0.060720 0.029305 -0.097799 -0.026481 -0.000968 6C 2px 0.064054 -0.028759 -0.003968 -0.032673 0.046450 -0.040789 6C 2py -0.166013 0.037058 -0.009066 0.058065 -0.056271 -0.067926 6C 3pz 1.038787 -0.276690 0.401342 -0.118070 -0.081989 0.021055 6C 3px 0.752547 -0.214104 -0.065103 0.179410 0.086430 -0.590255 6C 3py -1.743297 0.528293 -0.556022 0.343994 0.220451 0.214785 6C 1dz2 0.000051 0.003146 0.003631 -0.003569 0.010282 -0.002490 6C 1dxz -0.001374 0.000813 -0.000289 -0.001769 0.004830 -0.004370 6C 1dyz 0.000978 0.002003 0.003087 -0.011704 0.009419 -0.009519 6C 1dx2y2 0.002318 -0.002033 -0.004137 0.005678 -0.002396 0.000975 6C 1dxy 0.000918 0.001773 0.001000 -0.001116 0.003050 -0.000738 6C 2dz2 -0.007303 0.005429 0.006468 -0.014193 0.001467 0.007807 6C 2dxz 0.019120 -0.003409 -0.004076 -0.007193 0.009114 0.010274 6C 2dyz -0.041977 0.013211 0.038104 0.016638 0.012346 0.022000 6C 2dx2y2 -0.040769 0.012006 0.008460 0.027673 -0.040271 0.023730 6C 2dxy -0.031409 0.010047 0.009401 0.006422 -0.008692 -0.007725 6C 1f0 -0.002814 0.001004 -0.000442 0.002880 -0.001338 0.001926 6C 1f+1 0.002174 0.000287 -0.001295 0.003174 -0.001477 -0.000115 6C 1f-1 0.000139 -0.000698 0.000466 -0.000513 0.001433 -0.001473 6C 1f+2 -0.005022 0.000086 -0.001535 0.000394 -0.002368 0.000611 6C 1f-2 -0.005302 0.001301 0.001082 -0.000523 0.001682 0.002976 6C 1f+3 0.005733 -0.003263 -0.002574 -0.000408 -0.003521 -0.005895 6C 1f-3 -0.003029 0.002206 -0.000702 -0.001417 0.003188 0.000462 7C 1s 0.016882 0.018934 -0.019187 -0.014546 -0.018120 0.002106 7C 2s 0.037020 0.041678 -0.043332 -0.033113 -0.041167 0.004678 7C 3s -0.008578 -0.027948 0.088472 0.071786 0.074327 0.034535 7C 4s -0.457266 -0.472934 0.151927 -0.019640 0.080597 -0.231509 7C 5s -2.810070 -2.208458 1.033727 1.451476 2.060509 -1.542633 7C 1pz -0.086458 -0.110284 0.004509 0.015672 0.003825 0.005265 7C 1px -0.014197 -0.030425 0.024228 0.017582 0.007344 0.031333 7C 1py -0.037808 -0.026065 0.022688 -0.011129 0.053191 -0.006067 7C 2pz -0.168616 -0.169694 0.004006 0.070775 0.020225 0.066332 7C 2px -0.031515 -0.058151 0.010492 0.009180 0.009366 0.034077 7C 2py -0.077516 -0.055913 0.021302 -0.010808 0.094439 0.025719 7C 3pz -1.799806 -1.587776 0.518461 -0.131280 0.160428 -0.120966 7C 3px -0.242043 -0.339075 0.380624 0.049072 0.181246 0.397316 7C 3py -1.154384 -0.991575 0.453029 0.030662 0.009314 0.136675 7C 1dz2 0.002275 0.001381 -0.001529 -0.004292 0.000728 -0.000939 7C 1dxz 0.001864 0.001338 0.005559 0.001812 0.006530 0.001843 7C 1dyz 0.002093 -0.001825 -0.002706 -0.007766 -0.010911 0.007346 7C 1dx2y2 -0.001648 -0.000202 -0.002781 -0.009420 -0.004224 0.004091 7C 1dxy 0.000477 -0.000601 -0.001392 -0.006320 -0.005025 0.004784 7C 2dz2 -0.033669 -0.001807 -0.021635 0.019932 0.006829 -0.010321 7C 2dxz -0.018818 0.006683 0.004344 0.035451 0.006539 0.002280 7C 2dyz -0.050003 -0.013285 -0.037479 -0.005769 0.013567 -0.010345 7C 2dx2y2 0.013892 -0.008616 0.001456 -0.012532 -0.013725 -0.011788 7C 2dxy -0.012722 -0.009380 -0.017058 -0.001053 -0.000089 -0.024063 7C 1f0 -0.003009 -0.001389 -0.001540 0.000159 0.000757 -0.004511 7C 1f+1 -0.003918 -0.003829 -0.000276 -0.003820 -0.000572 -0.001983 7C 1f-1 -0.007172 -0.004188 -0.000209 0.001230 0.001993 -0.003611 7C 1f+2 0.005691 0.005715 0.002635 0.002340 0.000718 0.004386 7C 1f-2 -0.002483 -0.001282 0.001454 0.000959 0.000244 0.000316 7C 1f+3 0.000473 0.000789 0.001371 -0.000733 0.001582 0.002871 7C 1f-3 -0.003500 -0.004147 -0.000490 -0.001028 -0.002950 -0.002027 8C 1s 0.003020 -0.000975 0.000892 -0.000836 0.001602 -0.001315 8C 2s 0.006746 -0.002292 0.001882 -0.001676 0.003212 -0.002396 8C 3s 0.002992 0.009011 0.004003 -0.019364 0.020579 -0.027113 8C 4s -0.008457 -0.051362 -0.007721 0.089349 -0.160689 0.177274 8C 5s -3.146113 1.034879 -0.315091 0.279222 0.527853 0.487095 8C 1pz 0.004300 0.035496 0.002631 0.005326 0.030150 0.028492 8C 1px 0.008303 0.000194 0.011081 -0.019957 0.003003 0.027760 8C 1py -0.036601 0.011579 -0.079239 0.101498 -0.079577 0.078683 8C 2pz 0.065224 -0.004167 0.007080 -0.038497 0.049063 -0.042714 8C 2px 0.051243 -0.010451 0.010635 -0.030070 0.025987 -0.013112 8C 2py -0.128817 0.026410 -0.027904 0.120195 -0.097319 0.117963 8C 3pz 0.972797 0.009466 0.241243 -0.141158 0.430205 0.025301 8C 3px 0.604150 -0.249430 0.148592 -0.613546 -0.033446 -0.117899 8C 3py -1.539413 0.514146 -0.859982 0.962230 -0.339061 0.514536 8C 1dz2 -0.001784 -0.000521 -0.003504 -0.000112 -0.001262 -0.002617 8C 1dxz 0.005522 0.001477 0.004566 -0.000283 0.004582 0.002914 8C 1dyz -0.011611 0.006306 -0.008646 0.011330 -0.002213 0.003823 8C 1dx2y2 -0.011036 0.002013 -0.002314 0.004159 -0.003985 0.000360 8C 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0.000094 -0.001247 33O 1f-1 0.000069 -0.000104 0.000046 -0.000278 0.000028 0.000584 33O 1f+2 0.000772 0.000438 0.000511 0.000065 -0.000286 0.001223 33O 1f-2 0.000302 0.000193 0.000060 0.000407 -0.000288 -0.000698 33O 1f+3 0.000858 0.000550 0.000200 -0.000265 -0.000263 0.000536 33O 1f-3 0.000198 -0.000013 -0.000363 -0.000111 -0.000821 0.000116 34O 1s -0.002574 0.005582 0.013431 -0.010619 0.010982 0.002327 34O 2s -0.007208 0.014144 0.033034 -0.026153 0.027600 0.005820 34O 3s 0.028097 -0.031907 -0.058409 0.047773 -0.059114 -0.012393 34O 4s -0.074668 0.002574 -0.084164 0.048956 -0.009349 -0.019830 34O 5s 0.521279 -0.254627 -0.200991 0.269439 -0.375721 0.117177 34O 1pz -0.002921 0.000029 0.001937 -0.035867 -0.024705 0.011923 34O 1px -0.023049 0.004106 0.005096 0.026651 -0.035512 0.057075 34O 1py 0.003905 -0.004988 0.015741 0.004554 -0.024539 0.021861 34O 2pz 0.009937 0.007708 0.007395 -0.038391 -0.017947 0.018131 34O 2px -0.020053 0.004267 0.005166 0.014685 -0.025821 0.053709 34O 2py 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0.000459 -0.000153 -0.000396 0.000054 0.000130 -0.001061 34O 1f-1 0.000203 0.000021 0.000014 0.000072 0.000099 0.000432 34O 1f+2 0.000654 -0.000185 -0.000044 -0.000521 -0.000214 0.000022 34O 1f-2 0.000023 0.000151 0.000237 -0.000317 0.000556 -0.000601 34O 1f+3 0.000803 -0.000137 -0.000500 0.000116 0.000062 -0.000667 34O 1f-3 0.000438 0.000160 0.000281 -0.000068 0.000714 0.001045 35O 1s -0.000011 0.004841 0.003405 0.010463 0.008659 -0.010423 35O 2s 0.000728 0.012492 0.007638 0.026198 0.021456 -0.026550 35O 3s -0.015265 -0.033233 -0.002602 -0.053670 -0.040452 0.058501 35O 4s 0.081090 0.032822 -0.080909 -0.020953 -0.036270 -0.011630 35O 5s -0.362518 -0.259057 0.211746 -0.382813 -0.259656 0.781658 35O 1pz 0.005891 0.015596 0.013539 0.022755 -0.006912 0.008603 35O 1px 0.012940 0.017107 -0.022820 -0.015233 -0.044509 -0.004251 35O 1py 0.012461 0.011787 0.005227 -0.041347 0.021800 0.043929 35O 2pz -0.004328 0.015555 0.014953 0.033414 0.004533 -0.007056 35O 2px 0.023041 0.030551 -0.014443 -0.018556 -0.043790 0.016268 35O 2py 0.001177 0.013176 0.007557 -0.035533 0.024970 0.038854 35O 3pz 0.195522 0.102102 -0.035120 -0.004920 -0.054702 0.140096 35O 3px -0.032784 -0.030760 -0.046042 -0.012993 -0.063032 0.190170 35O 3py 0.158666 0.044231 -0.038898 -0.037581 -0.015245 0.185675 35O 1dz2 0.000432 0.000111 -0.000792 -0.000098 -0.000309 0.000850 35O 1dxz -0.002069 -0.002008 0.000708 0.000883 -0.000072 -0.000772 35O 1dyz 0.000122 -0.000463 0.000028 -0.000336 -0.000317 0.000930 35O 1dx2y2 0.000381 0.000248 -0.000095 0.000504 -0.001104 -0.000999 35O 1dxy -0.000659 -0.000083 0.001314 -0.000653 0.000963 -0.000168 35O 2dz2 -0.001723 0.000396 -0.005472 -0.001680 -0.005161 -0.005601 35O 2dxz -0.002736 -0.003751 0.001709 0.004503 -0.000371 -0.001812 35O 2dyz -0.003559 -0.000506 -0.003871 -0.006794 -0.004908 0.004199 35O 2dx2y2 0.003288 -0.002801 -0.000221 0.002593 -0.004717 0.010441 35O 2dxy 0.001065 -0.001392 0.003068 -0.002425 0.001337 0.010210 35O 1f0 0.000588 0.000593 0.000375 -0.000351 0.000103 0.000094 35O 1f+1 -0.000642 -0.000328 -0.000416 -0.000015 0.000061 -0.000463 35O 1f-1 0.000067 -0.000118 0.000157 0.000092 -0.000150 -0.000082 35O 1f+2 -0.000629 -0.000417 -0.000169 0.000592 0.000281 -0.000533 35O 1f-2 -0.000520 -0.000582 -0.000539 0.000077 -0.000300 0.000249 35O 1f+3 -0.000739 -0.000290 -0.000182 -0.000219 0.000848 -0.000601 35O 1f-3 -0.000601 -0.000275 -0.000100 0.000479 0.000078 -0.000981 132 133 134 135 136 137 0.17567 0.18596 0.19061 0.20602 0.20973 0.21438 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.017267 -0.000728 0.000736 -0.006104 -0.000027 0.000295 0Cu 2s -0.053630 0.002237 -0.002237 0.018950 0.000180 -0.001505 0Cu 3s 0.136295 -0.005796 0.005897 -0.048248 -0.000050 0.001319 0Cu 4s 0.163337 -0.006724 0.006548 -0.058872 -0.001405 0.009939 0Cu 5s -1.295139 -0.069567 0.027773 -0.391527 0.016224 0.151230 0Cu 6s 1.838461 0.215483 -0.141200 1.594798 -0.082539 0.210396 0Cu 1pz 0.008365 -0.005155 -0.016097 -0.008146 -0.006410 -0.003084 0Cu 1px -0.018933 -0.001775 -0.007216 0.016248 -0.001570 0.000164 0Cu 1py -0.001495 0.000718 0.003354 -0.008477 -0.001028 0.009725 0Cu 2pz -0.023831 0.015022 0.047425 0.023284 0.017810 0.008164 0Cu 2px 0.054145 0.005416 0.021089 -0.045910 0.004495 -0.000418 0Cu 2py 0.004469 -0.001955 -0.009875 0.025383 0.002608 -0.027250 0Cu 3pz -0.002593 -0.000982 -0.008111 0.002959 0.008344 0.006274 0Cu 3px 0.003622 -0.002916 -0.001982 -0.010321 0.000963 -0.001167 0Cu 3py -0.001736 -0.001194 0.001363 -0.007878 0.002810 -0.010332 0Cu 1dz2 -0.004322 0.012146 -0.027429 -0.005712 0.002239 0.005581 0Cu 1dxz -0.009848 0.017722 0.028613 0.005238 0.007809 -0.001323 0Cu 1dyz -0.002319 0.004757 0.014773 -0.004682 0.012583 -0.000205 0Cu 1dx2y2 0.010591 0.012640 0.010832 -0.004413 0.005557 -0.004176 0Cu 1dxy 0.004502 0.003728 -0.004145 0.020455 0.003507 -0.008317 0Cu 2dz2 -0.001824 0.001536 -0.008144 -0.003769 -0.001369 0.001712 0Cu 2dxz -0.002613 0.004861 0.010735 -0.000202 0.000009 0.000182 0Cu 2dyz -0.001115 0.005837 0.003754 -0.002241 0.005944 -0.001893 0Cu 2dx2y2 0.003582 0.001908 0.004447 0.002494 -0.001141 -0.005361 0Cu 2dxy 0.002282 0.001823 -0.001853 0.007423 0.000565 0.000675 0Cu 3dz2 -0.000682 0.026922 -0.034891 0.015272 0.010399 0.008318 0Cu 3dxz -0.013304 0.027103 0.021790 0.029825 0.026607 -0.009630 0Cu 3dyz 0.000910 -0.020723 0.023776 0.002754 -0.005205 0.010709 0Cu 3dx2y2 0.008512 0.023254 0.009359 -0.046283 0.024503 0.020155 0Cu 3dxy -0.001267 -0.001101 -0.000320 0.012064 0.001594 -0.031539 0Cu 4pz 0.076314 -0.005884 0.058155 -0.115502 -0.243877 0.003259 0Cu 4px -0.157306 0.044595 -0.013475 0.311271 -0.056082 -0.048756 0Cu 4py 0.017994 0.020320 -0.000248 0.115129 -0.001687 0.301703 0Cu 4dz2 0.153915 -0.586912 0.345260 -0.097042 -0.706124 -0.298602 0Cu 4dxz 0.256994 -0.376954 -0.489336 -0.356612 -0.200599 -0.173359 0Cu 4dyz 0.117450 -0.675298 -0.864169 0.029313 -1.519430 -0.129371 0Cu 4dx2y2 -0.258783 -0.343681 -0.282480 0.513448 -0.496668 0.246593 0Cu 4dxy -0.090595 -0.329414 -0.159243 -0.427384 -0.628092 0.487912 0Cu 1f0 0.000276 -0.000018 0.000054 -0.000011 0.000430 -0.000237 0Cu 1f+1 -0.000330 0.000100 0.000274 0.000191 0.000242 0.000062 0Cu 1f-1 -0.000234 0.000087 0.000508 0.000366 0.000254 -0.000034 0Cu 1f+2 -0.000249 -0.000167 -0.000578 0.000322 -0.000351 -0.000181 0Cu 1f-2 -0.000216 -0.000005 -0.000431 0.000300 -0.000043 -0.000398 0Cu 1f+3 -0.000491 0.000132 0.000328 0.000235 0.000279 0.000688 0Cu 1f-3 -0.000397 0.000011 0.000095 0.000393 0.000222 -0.000507 1Cu 1s -0.016990 -0.000448 0.000494 -0.005784 0.000009 -0.000733 1Cu 2s 0.052770 0.001374 -0.001484 0.017933 -0.000114 0.002869 1Cu 3s -0.134109 -0.003572 0.003986 -0.045765 -0.000083 -0.004774 1Cu 4s -0.160624 -0.004140 0.004223 -0.055490 0.001126 -0.014243 1Cu 5s 1.346803 -0.089579 0.045036 -0.405966 -0.018154 -0.138776 1Cu 6s -1.968556 0.249120 -0.156618 1.641020 0.092257 -0.187977 1Cu 1pz 0.009288 0.005126 0.015640 0.008044 -0.006945 -0.002892 1Cu 1px -0.020830 0.002135 0.006783 -0.015911 -0.001688 -0.001048 1Cu 1py 0.000297 -0.000705 -0.003300 0.007949 -0.001073 0.010259 1Cu 2pz -0.026569 -0.014935 -0.046148 -0.022978 0.019357 0.007606 1Cu 2px 0.059763 -0.006451 -0.019869 0.044945 0.004837 0.003026 1Cu 2py -0.000916 0.001918 0.009725 -0.023908 0.002716 -0.028774 1Cu 3pz -0.001861 0.000921 0.008578 -0.003046 0.008389 0.006304 1Cu 3px 0.002001 0.002898 0.002274 0.010314 0.000966 -0.000624 1Cu 3py 0.000126 0.001176 -0.001412 0.008451 0.003040 -0.010582 1Cu 1dz2 0.002772 0.012080 -0.027302 -0.005390 -0.001333 -0.005507 1Cu 1dxz 0.008829 0.017543 0.028165 0.005037 -0.008630 0.001291 1Cu 1dyz 0.000716 0.004598 0.014493 -0.004174 -0.012664 -0.000050 1Cu 1dx2y2 -0.008245 0.012807 0.010436 -0.004374 -0.005800 0.003343 1Cu 1dxy 0.001741 0.003704 -0.004040 0.020362 -0.003627 0.009495 1Cu 2dz2 0.000962 0.001248 -0.007989 -0.003625 0.001656 -0.001718 1Cu 2dxz 0.001922 0.004643 0.010764 -0.000227 -0.000368 -0.000179 1Cu 2dyz 0.000775 0.005883 0.003595 -0.002108 -0.005818 0.001828 1Cu 2dx2y2 -0.002294 0.001727 0.004476 0.002360 0.001051 0.005171 1Cu 2dxy -0.000347 0.001768 -0.001814 0.007632 -0.000591 -0.000224 1Cu 3dz2 -0.000265 0.028327 -0.035225 0.015370 -0.009432 -0.007795 1Cu 3dxz 0.012327 0.028012 0.020082 0.029265 -0.026738 0.009860 1Cu 3dyz -0.003898 -0.021736 0.024283 0.003266 0.003843 -0.011082 1Cu 3dx2y2 -0.005912 0.024695 0.007994 -0.045452 -0.024943 -0.022003 1Cu 3dxy 0.009969 -0.000968 -0.000021 0.010263 -0.001947 0.032122 1Cu 4pz 0.068725 0.006864 -0.069780 0.110509 -0.246304 0.006592 1Cu 4px -0.135067 -0.041471 0.006729 -0.305191 -0.057216 -0.065231 1Cu 4py 0.002014 -0.019331 0.000698 -0.130276 -0.005006 0.305124 1Cu 4dz2 -0.143033 -0.607720 0.364833 -0.127487 0.683722 0.281183 1Cu 4dxz -0.235841 -0.387499 -0.475111 -0.363901 0.215036 0.174227 1Cu 4dyz -0.104462 -0.682353 -0.820707 -0.019720 1.501456 0.100071 1Cu 4dx2y2 0.211678 -0.357719 -0.258330 0.525570 0.498636 -0.230462 1Cu 4dxy -0.056789 -0.336973 -0.143051 -0.415612 0.618687 -0.521465 1Cu 1f0 0.000239 0.000005 -0.000047 0.000024 0.000433 -0.000241 1Cu 1f+1 -0.000342 -0.000094 -0.000264 -0.000179 0.000249 0.000052 1Cu 1f-1 -0.000289 -0.000084 -0.000502 -0.000354 0.000278 -0.000049 1Cu 1f+2 -0.000264 0.000183 0.000533 -0.000317 -0.000361 -0.000211 1Cu 1f-2 -0.000262 0.000005 0.000410 -0.000269 -0.000058 -0.000422 1Cu 1f+3 -0.000453 -0.000138 -0.000302 -0.000257 0.000284 0.000679 1Cu 1f-3 -0.000446 -0.000011 -0.000097 -0.000366 0.000231 -0.000529 2C 1s 0.000134 0.002506 0.000641 -0.001844 0.001656 0.003902 2C 2s 0.000216 0.005266 0.001388 -0.003501 0.003650 0.007361 2C 3s -0.002812 0.000428 0.002102 -0.018459 -0.004273 0.023572 2C 4s 0.005648 -0.107778 -0.032102 0.154372 -0.055261 -0.264022 2C 5s -0.008716 1.307178 0.287353 0.881109 1.311527 -0.373318 2C 1pz 0.008230 0.016320 0.015305 0.025472 0.010812 -0.039152 2C 1px 0.057658 0.002504 -0.035129 0.017737 0.047644 -0.003854 2C 1py 0.018406 -0.023848 0.016700 -0.037379 -0.030425 0.028501 2C 2pz 0.029446 0.024701 0.012110 0.087317 0.020895 -0.050782 2C 2px 0.010462 0.002080 -0.033668 0.044433 0.049991 0.002040 2C 2py 0.017450 0.013933 -0.005515 0.029157 -0.001383 0.002851 2C 3pz -0.085223 0.918640 -0.045829 -0.008931 0.478980 0.487539 2C 3px 0.995861 0.416891 0.009340 -0.322079 -0.980378 0.115971 2C 3py 0.294691 -0.546142 0.420418 0.696450 0.269028 -1.232433 2C 1dz2 0.000710 0.000078 -0.003337 -0.001155 -0.001768 0.000299 2C 1dxz -0.003322 0.007324 -0.000295 0.000277 0.000105 0.007339 2C 1dyz -0.005876 -0.009128 -0.000591 0.003083 0.004910 -0.005856 2C 1dx2y2 -0.003711 -0.006010 0.000649 0.004619 0.007538 -0.007272 2C 1dxy 0.004009 -0.005657 0.006801 0.008504 -0.003416 -0.010681 2C 2dz2 0.003032 -0.023092 0.002624 0.038266 0.015310 -0.037159 2C 2dxz -0.003219 -0.028339 -0.003414 0.042563 0.028166 -0.056431 2C 2dyz -0.004890 0.039676 -0.006186 -0.018976 -0.038144 0.062238 2C 2dx2y2 -0.007059 0.000114 0.018487 -0.020459 -0.035359 0.009133 2C 2dxy 0.006824 0.010226 -0.029882 -0.028132 0.009145 0.052718 2C 1f0 -0.000110 -0.001694 0.002896 0.002414 -0.002692 -0.003551 2C 1f+1 -0.000163 0.002135 -0.001822 -0.004206 -0.001331 0.007214 2C 1f-1 0.001380 -0.002462 -0.002220 0.003704 0.003096 -0.003703 2C 1f+2 0.000532 -0.004696 0.000118 0.003734 0.005212 -0.006448 2C 1f-2 -0.000236 -0.002378 0.001009 0.004474 0.000533 -0.006138 2C 1f+3 -0.000631 0.000660 0.001327 0.001640 -0.002037 -0.000456 2C 1f-3 0.000150 0.003529 0.000123 -0.004452 -0.004704 0.005397 3C 1s -0.000098 -0.003285 -0.000335 -0.000935 -0.002596 0.004041 3C 2s -0.000300 -0.006900 -0.000868 -0.001765 -0.005031 0.008563 3C 3s 0.006285 -0.006793 0.004755 -0.014281 -0.012646 0.000135 3C 4s -0.020889 0.163695 -0.008761 0.099313 0.158853 -0.175344 3C 5s -0.082012 -1.136568 -0.419266 0.890987 0.413223 2.086033 3C 1pz -0.018603 0.006324 -0.022148 -0.057811 0.001792 -0.055720 3C 1px 0.050852 0.003822 -0.009178 0.005177 -0.032169 -0.016745 3C 1py 0.021736 -0.005267 0.010497 -0.018025 -0.025030 -0.019840 3C 2pz -0.012277 -0.015107 -0.024623 -0.005973 0.018904 -0.023904 3C 2px -0.003830 0.016460 0.016096 0.042089 -0.022735 -0.012414 3C 2py 0.018238 -0.011480 0.020125 -0.083123 -0.029948 -0.042342 3C 3pz -0.306622 0.601506 -0.429886 0.454371 0.375408 0.721977 3C 3px 0.867085 0.034447 -0.208195 0.043575 1.174739 0.215515 3C 3py 0.376524 0.921247 0.014928 0.023737 0.455976 -0.126424 3C 1dz2 -0.004020 -0.005541 -0.002919 -0.000770 -0.008611 -0.001892 3C 1dxz 0.003741 -0.003768 0.007238 -0.005491 0.000587 -0.005441 3C 1dyz -0.004011 -0.010575 0.003801 -0.004164 -0.007605 -0.004757 3C 1dx2y2 0.000333 0.006512 -0.000012 -0.002047 0.005798 0.002141 3C 1dxy 0.003905 -0.003561 -0.003906 0.000197 0.003327 0.000048 3C 2dz2 -0.006690 -0.008027 0.012871 -0.010993 0.023590 0.006031 3C 2dxz 0.010465 0.001726 -0.005796 0.039187 -0.020159 0.025448 3C 2dyz 0.001236 0.050903 -0.021079 0.018119 0.049152 0.037906 3C 2dx2y2 0.005071 -0.045377 -0.000457 -0.043082 -0.053135 -0.048887 3C 2dxy 0.008376 0.005809 -0.003117 -0.009975 -0.000066 0.002851 3C 1f0 0.001226 -0.004666 -0.001212 -0.002701 -0.006117 -0.002657 3C 1f+1 -0.000329 -0.003459 0.001516 -0.004638 -0.001026 -0.005901 3C 1f-1 -0.001171 0.005061 -0.000867 0.001187 0.004802 0.001078 3C 1f+2 0.000375 -0.004302 0.001301 -0.003431 -0.003285 -0.001614 3C 1f-2 0.001167 0.003877 -0.002803 0.002579 0.002616 0.004317 3C 1f+3 0.000482 -0.000524 -0.001905 0.002152 -0.004233 -0.001438 3C 1f-3 -0.000252 0.003064 -0.000759 0.002272 0.002863 0.003514 4C 1s 0.005826 0.003696 0.005009 -0.004525 -0.004126 0.001366 4C 2s 0.013231 0.008090 0.011452 -0.009484 -0.008387 0.003019 4C 3s -0.030571 -0.022290 -0.050594 0.014565 0.011857 -0.001790 4C 4s 0.006954 0.072601 0.116811 0.154002 0.033969 0.003243 4C 5s -0.457596 0.104315 0.332965 -1.925946 -1.197712 0.597005 4C 1pz 0.021083 -0.024540 -0.005331 0.001972 0.002395 -0.023176 4C 1px -0.051436 -0.008349 0.041155 0.035788 -0.014532 -0.009445 4C 1py -0.002972 0.075816 -0.021911 -0.001967 0.013580 0.049890 4C 2pz 0.080626 -0.023685 0.009258 0.016054 -0.061574 -0.002038 4C 2px -0.179251 -0.011808 0.065208 0.056480 0.078260 -0.117376 4C 2py -0.014830 0.139229 -0.022744 0.015307 0.022250 0.087855 4C 3pz 0.268704 0.890889 0.269988 0.197839 0.484329 -0.881261 4C 3px -0.760945 0.390533 0.655370 0.747673 0.943614 -0.230970 4C 3py -0.153893 0.750810 0.398087 0.024545 0.449356 -0.152412 4C 1dz2 0.000120 -0.002108 0.000771 0.005738 0.000598 -0.004556 4C 1dxz -0.000602 -0.001864 -0.002850 -0.005733 0.002778 -0.001169 4C 1dyz 0.002125 -0.000211 0.001199 0.003901 -0.001677 -0.000339 4C 1dx2y2 0.001640 -0.001422 0.003763 0.004594 0.000379 -0.004999 4C 1dxy 0.002948 -0.002700 -0.004049 0.002099 0.004969 -0.000989 4C 2dz2 -0.000135 -0.032003 -0.006073 -0.035086 0.006021 0.020329 4C 2dxz -0.019642 -0.014041 0.002907 -0.019845 0.005023 -0.008795 4C 2dyz -0.005317 -0.005941 0.014576 -0.020344 0.023394 -0.043145 4C 2dx2y2 0.006436 0.016492 0.034836 0.007089 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0.021085 -0.017536 0.034790 -0.005820 9C 2dxy -0.003710 0.012530 -0.030506 -0.026389 -0.006418 -0.055249 9C 1f0 0.000047 0.001952 -0.003112 -0.002393 -0.002595 -0.004007 9C 1f+1 -0.000825 -0.002311 0.001651 0.003832 -0.001713 0.007363 9C 1f-1 0.002457 0.002258 0.002456 -0.003253 0.003039 -0.003247 9C 1f+2 0.001257 0.004392 0.000104 -0.003187 0.005164 -0.006004 9C 1f-2 0.000770 0.002639 -0.000956 -0.004347 0.000905 -0.006650 9C 1f+3 -0.001046 -0.000450 -0.001428 -0.001753 -0.001761 -0.000843 9C 1f-3 -0.000557 -0.003540 -0.000302 0.004121 -0.004864 0.005598 10H 1s -0.005190 -0.013073 -0.006528 -0.006195 0.019401 -0.005607 10H 2s -0.018475 -0.141117 -0.112668 0.045433 0.292692 -0.098924 10H 3s -0.767153 -0.381924 0.255950 0.048873 0.256241 -0.225048 10H 1pz 0.001636 0.007380 -0.005757 0.001208 0.011275 0.007087 10H 1px -0.006048 0.004266 0.011976 -0.001526 -0.016095 0.001395 10H 1py 0.006740 -0.010705 0.000854 0.012827 0.009604 -0.018825 11H 1s 0.005539 0.031859 -0.006750 -0.012909 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-0.003158 -0.000459 0.000901 -0.001707 -0.000219 -0.000383 30O 1dx2y2 -0.001122 0.000669 0.000482 0.000128 -0.000218 0.000335 30O 1dxy 0.001492 -0.001754 -0.001029 0.000841 -0.000163 -0.000612 30O 2dz2 0.005922 -0.003902 0.001676 0.000435 -0.002413 -0.001567 30O 2dxz 0.005026 -0.013299 -0.004651 -0.005408 0.004852 -0.003254 30O 2dyz -0.002971 -0.005633 -0.001705 -0.005208 0.001145 0.002153 30O 2dx2y2 -0.005844 0.002971 0.007666 0.000022 -0.001291 -0.003434 30O 2dxy -0.004097 0.003602 0.008250 0.000476 -0.001081 0.001023 30O 1f0 -0.000250 0.000748 0.000001 0.000656 0.000115 0.000195 30O 1f+1 0.000269 0.000373 -0.000074 0.000227 -0.000266 0.000013 30O 1f-1 0.000184 0.000342 -0.000293 0.000447 -0.000399 0.000114 30O 1f+2 0.000103 -0.000197 -0.000489 -0.000200 -0.000257 0.000315 30O 1f-2 0.000405 -0.000577 0.000209 -0.000913 0.000828 0.000192 30O 1f+3 -0.000154 -0.000181 -0.000258 -0.000192 -0.000430 -0.000103 30O 1f-3 0.000295 -0.000175 -0.000413 -0.000254 0.000353 0.000469 31O 1s -0.009698 -0.002955 -0.008551 0.010556 0.002341 -0.010011 31O 2s -0.023467 -0.007518 -0.021395 0.026079 0.006572 -0.024545 31O 3s 0.035479 0.015639 0.041211 -0.047742 -0.024399 0.042977 31O 4s 0.071487 -0.007051 0.033815 -0.059587 0.042831 0.053895 31O 5s 0.368812 0.406783 0.441059 -0.208157 -0.184652 0.332781 31O 1pz -0.028394 0.035574 0.006137 0.038798 0.016710 -0.011390 31O 1px -0.019684 -0.002937 0.039562 -0.032082 -0.009568 -0.009405 31O 1py 0.037737 0.021546 0.005352 0.013149 0.032035 -0.005553 31O 2pz -0.020347 0.016133 0.021447 0.040062 0.024602 -0.008513 31O 2px -0.022881 -0.013096 0.018002 -0.018585 0.003353 -0.012103 31O 2py 0.028988 0.011519 0.000618 0.033086 0.010150 -0.031510 31O 3pz 0.067060 0.290350 0.053073 0.009558 0.203358 -0.080118 31O 3px -0.153029 -0.202156 -0.021442 -0.081657 -0.172001 -0.091599 31O 3py -0.075747 -0.123172 -0.168180 -0.080822 -0.023450 0.226557 31O 1dz2 -0.000012 0.001862 0.000090 0.000033 0.000018 0.000140 31O 1dxz 0.001036 -0.000061 0.000217 -0.001310 0.000688 0.000088 31O 1dyz 0.003125 -0.000512 0.000946 -0.001773 0.000207 0.000234 31O 1dx2y2 0.001235 0.000628 0.000537 0.000120 0.000185 -0.000364 31O 1dxy -0.001289 -0.001729 -0.001061 0.000851 0.000129 0.000658 31O 2dz2 -0.004263 -0.004007 0.001697 0.000578 0.002180 0.001537 31O 2dxz -0.004250 -0.012824 -0.004815 -0.005179 -0.004979 0.002789 31O 2dyz 0.004383 -0.005658 -0.001733 -0.005078 -0.001184 -0.002554 31O 2dx2y2 0.005060 0.002897 0.007762 -0.000246 0.001173 0.003433 31O 2dxy 0.002723 0.003728 0.008018 0.000313 0.000916 -0.000762 31O 1f0 -0.000110 -0.000745 -0.000000 -0.000637 0.000086 0.000149 31O 1f+1 0.000139 -0.000339 0.000055 -0.000227 -0.000276 0.000002 31O 1f-1 0.000175 -0.000314 0.000268 -0.000449 -0.000412 0.000090 31O 1f+2 0.000074 0.000189 0.000488 0.000191 -0.000275 0.000317 31O 1f-2 0.000322 0.000547 -0.000179 0.000869 0.000844 0.000239 31O 1f+3 -0.000228 0.000173 0.000262 0.000214 -0.000424 -0.000092 31O 1f-3 0.000231 0.000173 0.000413 0.000223 0.000336 0.000481 32O 1s 0.007592 0.000309 0.000376 -0.000183 -0.000181 -0.004440 32O 2s 0.017986 0.001025 0.001007 -0.000734 -0.000557 -0.011281 32O 3s -0.021681 -0.005882 -0.003242 0.007719 0.002749 0.026494 32O 4s -0.105340 0.018907 0.002637 -0.009490 -0.003226 -0.009938 32O 5s 0.024176 -0.067264 -0.004739 -0.053117 -0.003320 0.238570 32O 1pz 0.037800 0.011990 0.033205 0.034756 0.000017 0.009181 32O 1px -0.092313 0.002659 0.022338 -0.095104 -0.005192 -0.008177 32O 1py -0.031703 0.003114 0.007643 -0.006752 0.002464 -0.038889 32O 2pz 0.039697 0.009592 0.046593 0.030144 -0.004971 0.019224 32O 2px -0.095282 0.007604 0.025868 -0.074581 -0.007576 -0.022456 32O 2py -0.027351 0.003121 0.007416 -0.014004 0.002813 -0.038255 32O 3pz 0.033099 -0.006062 0.002432 0.080987 0.047732 -0.069726 32O 3px -0.064137 -0.064640 0.019070 -0.211476 0.029884 0.136771 32O 3py -0.023661 0.008149 0.018178 -0.054149 -0.019780 -0.077871 32O 1dz2 -0.001684 -0.001764 -0.002299 -0.001260 0.002455 0.000102 32O 1dxz -0.001284 0.000249 0.003398 -0.000459 -0.001083 0.000588 32O 1dyz -0.000541 -0.000840 -0.002315 -0.000765 0.002508 -0.000507 32O 1dx2y2 0.002190 -0.000104 0.001275 0.001082 -0.000198 -0.000208 32O 1dxy 0.000384 -0.000253 -0.001340 0.000658 0.000914 0.001304 32O 2dz2 -0.005449 -0.006802 -0.008523 -0.009746 0.005427 -0.001544 32O 2dxz -0.005936 0.006125 0.014417 -0.005324 -0.004194 -0.003348 32O 2dyz -0.001663 -0.006350 -0.012906 -0.004043 0.009399 -0.002878 32O 2dx2y2 0.011685 0.000062 0.005834 -0.001458 -0.000334 0.003565 32O 2dxy 0.000556 -0.003765 -0.006682 0.009904 0.004342 0.003478 32O 1f0 0.000403 0.000002 0.000050 -0.000398 0.000034 0.000003 32O 1f+1 -0.000392 -0.000399 -0.000131 0.000103 0.000519 0.000056 32O 1f-1 -0.000403 -0.000547 -0.000285 -0.001731 0.000466 -0.000464 32O 1f+2 0.000058 0.000165 0.000227 0.000579 -0.000150 0.000057 32O 1f-2 -0.000443 0.000663 0.000962 -0.001138 -0.000702 -0.000208 32O 1f+3 0.000431 -0.000060 -0.000351 0.000769 0.000061 0.000421 32O 1f-3 -0.000644 -0.000254 -0.000477 0.000063 0.000331 0.000368 33O 1s -0.005317 -0.004920 -0.013072 -0.006007 -0.007962 -0.000938 33O 2s -0.012601 -0.012387 -0.033077 -0.015962 -0.020035 -0.002577 33O 3s 0.014512 0.026492 0.073193 0.045549 0.043424 0.008358 33O 4s 0.057838 0.012766 0.005926 -0.061088 0.016252 -0.023086 33O 5s 0.221732 0.078780 0.486916 0.673546 0.236211 0.190642 33O 1pz -0.046230 0.024257 0.014423 0.011026 0.016299 0.025149 33O 1px 0.000126 0.026959 0.034504 -0.022355 0.040047 -0.010297 33O 1py -0.021465 -0.010831 -0.006863 0.032433 -0.012335 -0.023261 33O 2pz -0.036116 0.012298 0.013887 -0.009864 0.033393 0.002285 33O 2px -0.006436 0.007017 0.025724 -0.034605 0.033458 -0.021294 33O 2py -0.017418 0.007267 -0.030485 0.018062 -0.011535 -0.038175 33O 3pz 0.118953 -0.046402 -0.051963 0.221557 -0.408576 0.266832 33O 3px -0.143478 0.273919 0.141241 -0.001593 0.243843 -0.038336 33O 3py 0.023561 -0.102676 0.097164 0.096365 -0.227490 0.026472 33O 1dz2 -0.001783 0.001509 -0.000070 -0.000520 0.000869 -0.000541 33O 1dxz 0.002400 -0.000211 0.001135 0.000006 -0.000688 0.000765 33O 1dyz -0.001838 -0.001386 -0.000186 0.001478 -0.000563 0.000502 33O 1dx2y2 -0.000247 0.000252 -0.000856 0.000601 -0.000324 0.000896 33O 1dxy 0.000637 0.001310 0.000348 -0.000278 -0.000945 0.000100 33O 2dz2 -0.003742 -0.000561 0.001903 -0.000764 -0.003831 0.005821 33O 2dxz -0.004732 0.002055 0.006425 -0.006648 0.008597 -0.009905 33O 2dyz -0.006256 -0.002490 -0.004358 0.001929 -0.002863 0.003347 33O 2dx2y2 0.007648 -0.006764 -0.002034 0.006999 -0.011754 0.009938 33O 2dxy -0.000505 0.003308 0.003326 -0.000390 0.006357 -0.001091 33O 1f0 -0.000085 0.000002 0.000172 -0.000374 0.000149 0.000072 33O 1f+1 -0.000238 0.000225 0.000704 0.000464 0.000873 -0.000483 33O 1f-1 -0.000095 -0.000385 -0.000094 0.000497 -0.000757 0.000367 33O 1f+2 0.000336 -0.000163 -0.000682 0.000480 -0.000771 0.000611 33O 1f-2 -0.000103 0.000457 0.000592 -0.000035 0.000945 -0.000258 33O 1f+3 -0.000028 -0.000263 -0.000039 0.000902 -0.000245 0.000907 33O 1f-3 -0.000289 0.000481 0.000372 0.000092 0.000551 -0.000438 34O 1s 0.008444 0.003297 0.013934 -0.003093 -0.005009 -0.005611 34O 2s 0.020457 0.008163 0.035586 -0.008351 -0.013072 -0.012987 34O 3s -0.031367 -0.016125 -0.082962 0.024831 0.033861 0.013659 34O 4s -0.057000 -0.023652 0.019944 -0.039188 -0.014913 0.091671 34O 5s -0.366492 0.133957 -0.674397 0.512590 0.370178 -0.399709 34O 1pz 0.004032 0.000738 -0.045360 -0.004415 0.017321 -0.025310 34O 1px 0.005497 0.021851 0.000599 0.009098 -0.034804 0.004184 34O 1py -0.057366 0.024357 -0.001016 -0.024221 -0.025426 0.006761 34O 2pz 0.000233 -0.018872 -0.020561 -0.016610 0.018969 -0.015436 34O 2px -0.001989 0.011511 -0.005587 0.014647 -0.001711 -0.026328 34O 2py -0.057692 0.009802 -0.005817 0.003367 -0.043088 -0.003137 34O 3pz 0.021473 0.085298 -0.142180 0.058538 -0.135913 -0.085790 34O 3px -0.182495 0.351300 0.079827 0.130614 -0.396172 -0.179312 34O 3py 0.033416 0.039265 0.046225 -0.234685 0.246400 0.180027 34O 1dz2 -0.001386 0.000374 -0.000858 -0.000740 0.000186 0.000025 34O 1dxz 0.000739 0.001302 -0.001506 -0.000761 0.000454 0.000026 34O 1dyz -0.000735 -0.000979 0.000842 -0.000654 0.000741 0.000905 34O 1dx2y2 0.001187 0.000321 0.000358 0.000044 0.000216 0.000027 34O 1dxy -0.002892 0.000488 -0.001558 -0.000624 -0.001098 -0.000954 34O 2dz2 0.003269 -0.011029 -0.001685 -0.008696 0.010587 0.013053 34O 2dxz 0.004121 -0.000494 -0.002346 -0.006899 -0.005152 0.000647 34O 2dyz -0.001349 -0.001698 0.000924 0.001850 0.001906 -0.003210 34O 2dx2y2 -0.005742 0.006170 0.001641 0.010187 -0.005530 -0.013625 34O 2dxy -0.003798 -0.001899 -0.005364 -0.005198 0.000860 0.006633 34O 1f0 0.000065 -0.000336 0.000075 0.000347 0.000684 0.000269 34O 1f+1 0.000420 -0.000917 -0.000224 -0.000657 0.001163 0.000810 34O 1f-1 -0.000214 0.000133 0.000293 -0.000038 -0.000338 -0.000085 34O 1f+2 -0.000183 0.000058 0.000154 -0.000836 -0.000583 0.000026 34O 1f-2 -0.000004 -0.000392 0.000202 -0.000255 0.000456 0.000104 34O 1f+3 0.000323 -0.000372 -0.000195 -0.000607 0.000579 0.000404 34O 1f-3 -0.000262 0.000469 0.000917 -0.000211 -0.000709 -0.000553 35O 1s 0.015094 0.001929 0.007156 0.008994 -0.000380 0.003291 35O 2s 0.036889 0.004989 0.017775 0.022171 0.000163 0.008248 35O 3s -0.061463 -0.011592 -0.031830 -0.039474 -0.015544 -0.014818 35O 4s -0.088952 0.008840 -0.040444 -0.058250 0.073313 -0.016622 35O 5s -0.570733 -0.265321 -0.400164 -0.154042 -0.361004 -0.368938 35O 1pz 0.054216 0.013564 -0.042253 -0.009152 -0.032851 -0.004799 35O 1px -0.000404 0.009604 0.015407 0.044519 0.014064 0.033471 35O 1py 0.008186 -0.011192 0.038008 0.000375 -0.005983 -0.004768 35O 2pz 0.057209 0.003849 -0.027191 -0.025728 -0.011397 -0.038794 35O 2px -0.007887 -0.000927 -0.006326 0.023126 -0.003739 -0.011758 35O 2py 0.003897 0.009730 0.029216 -0.005331 -0.005236 -0.024622 35O 3pz -0.034833 0.027732 -0.175960 0.044853 -0.102496 0.241244 35O 3px -0.238369 -0.178076 -0.135275 0.114193 0.141736 0.062476 35O 3py -0.120964 -0.232148 -0.064145 0.010843 0.107532 0.067992 35O 1dz2 -0.000927 0.000011 -0.001021 -0.000350 -0.000012 0.000580 35O 1dxz 0.002165 0.001166 -0.000238 0.001043 0.000072 -0.000873 35O 1dyz 0.001806 -0.000193 0.000187 0.001018 -0.000245 -0.000279 35O 1dx2y2 0.000800 0.001676 -0.001020 0.000961 0.000137 0.000116 35O 1dxy 0.002597 -0.000236 0.001614 0.001265 -0.000502 0.000318 35O 2dz2 0.001943 -0.000084 0.008634 0.002077 0.001397 0.009750 35O 2dxz 0.005407 0.000569 -0.002668 0.003027 -0.003422 0.000438 35O 2dyz 0.002959 0.003121 0.000405 0.002581 -0.000722 -0.000808 35O 2dx2y2 -0.008375 -0.006071 -0.013089 0.004430 -0.004995 -0.003598 35O 2dxy -0.002501 -0.008091 -0.003087 0.004864 0.001871 0.002316 35O 1f0 -0.000004 -0.000118 -0.000205 0.000008 -0.000153 0.000189 35O 1f+1 0.000283 0.000080 0.000336 -0.000241 -0.000373 0.000534 35O 1f-1 0.000239 -0.000192 -0.000184 0.000021 -0.000526 0.000179 35O 1f+2 0.000035 0.000160 0.000070 -0.000378 0.000212 -0.000207 35O 1f-2 -0.000174 0.000087 0.000281 0.000451 0.000264 -0.000017 35O 1f+3 0.000259 -0.000202 0.000754 -0.000175 0.000537 0.000385 35O 1f-3 0.000527 0.000423 0.000016 -0.001062 -0.000435 -0.000411 138 139 140 141 142 143 0.21946 0.21977 0.23580 0.23895 0.24085 0.24299 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.001127 0.013005 0.000425 0.003756 0.000796 -0.000225 0Cu 2s 0.003573 -0.041078 0.001774 -0.012964 -0.003553 -0.000241 0Cu 3s -0.008785 0.101621 0.008714 0.027492 0.004427 -0.003400 0Cu 4s -0.011946 0.134598 -0.031231 0.053164 0.020542 0.008595 0Cu 5s 0.067723 -1.376219 1.312792 0.050675 -0.247865 -0.547655 0Cu 6s -0.140196 1.719098 -1.962880 1.563162 0.662400 1.039566 0Cu 1pz -0.010131 0.009952 -0.000315 -0.001539 0.005904 0.000948 0Cu 1px -0.001178 -0.033022 0.011200 0.003624 -0.000096 -0.000632 0Cu 1py -0.002443 -0.008049 0.004244 -0.009514 -0.001848 -0.012494 0Cu 2pz 0.028382 -0.028657 0.001513 0.003927 -0.015996 -0.002863 0Cu 2px 0.003169 0.094871 -0.032949 -0.009702 0.000955 0.002222 0Cu 2py 0.006436 0.023191 -0.012922 0.026312 0.005322 0.034964 0Cu 3pz 0.009641 -0.000684 -0.006886 0.005914 -0.011068 0.000467 0Cu 3px 0.002996 0.004771 0.006504 -0.008798 -0.007254 -0.004692 0Cu 3py 0.005058 0.000672 0.006504 0.011209 -0.000942 0.012985 0Cu 1dz2 -0.005281 -0.004813 -0.003062 0.008786 0.011783 0.003189 0Cu 1dxz -0.005971 -0.004600 -0.017847 -0.001285 -0.013499 -0.005924 0Cu 1dyz 0.000535 -0.002383 -0.004190 0.007988 -0.002491 -0.008657 0Cu 1dx2y2 -0.002429 0.007786 0.009464 0.012954 -0.002453 -0.016747 0Cu 1dxy -0.007959 0.006487 0.004013 -0.043337 -0.025817 0.022051 0Cu 2dz2 0.004828 -0.001883 -0.001315 0.001986 0.006223 0.002446 0Cu 2dxz -0.003574 -0.001969 -0.009022 0.000080 -0.006496 -0.004348 0Cu 2dyz -0.000954 -0.001022 -0.001667 0.002430 0.000481 -0.003357 0Cu 2dx2y2 0.001833 0.003953 0.004914 0.002914 -0.001557 -0.006986 0Cu 2dxy -0.002482 0.002885 0.002527 -0.017360 -0.011805 0.010071 0Cu 3dz2 -0.044442 -0.001387 -0.007085 0.013908 -0.004879 -0.002614 0Cu 3dxz 0.002623 0.000820 -0.006437 -0.002612 0.002007 0.012469 0Cu 3dyz 0.013114 -0.000282 -0.004829 0.011559 -0.013031 -0.008559 0Cu 3dx2y2 -0.016749 -0.004194 0.010114 0.024033 0.001491 -0.014935 0Cu 3dxy -0.011219 0.000859 -0.001525 -0.026032 -0.008582 0.001464 0Cu 4pz -0.231957 0.073553 0.126736 -0.029788 0.204503 0.026095 0Cu 4px -0.060593 -0.290641 -0.113319 -0.095857 0.060173 0.107506 0Cu 4py -0.001544 -0.051933 -0.117162 -0.155420 0.054886 -0.219955 0Cu 4dz2 0.802081 -0.016374 0.348547 -0.695792 0.088975 -0.153900 0Cu 4dxz 0.047160 -0.153604 0.592353 -0.884226 -0.280977 -0.042615 0Cu 4dyz 0.506663 0.096321 0.215047 -0.037785 0.844718 0.076830 0Cu 4dx2y2 0.187930 0.241501 -0.688785 0.943906 0.498185 0.436033 0Cu 4dxy 0.377173 -0.017791 -0.088901 0.824368 0.762244 -0.261103 0Cu 1f0 0.000025 0.000402 0.000110 0.000291 -0.000081 0.000204 0Cu 1f+1 0.000732 -0.000241 -0.000085 -0.000029 -0.000018 -0.000002 0Cu 1f-1 0.000744 0.000035 -0.000151 0.000511 -0.000435 0.000236 0Cu 1f+2 -0.000431 -0.000487 -0.000024 0.000245 0.000373 0.000346 0Cu 1f-2 -0.000068 -0.000132 0.000142 0.000743 0.000393 0.000605 0Cu 1f+3 -0.000063 -0.000560 -0.000318 0.000024 -0.000099 -0.000167 0Cu 1f-3 0.000070 -0.000311 -0.000092 0.000465 -0.000166 0.000107 1Cu 1s 0.000098 0.013106 -0.000102 -0.003816 -0.000999 0.000086 1Cu 2s -0.000342 -0.041383 0.003474 0.013219 0.002625 -0.001220 1Cu 3s 0.000716 0.102431 0.004660 -0.027841 -0.008734 -0.000969 1Cu 4s 0.001514 0.135503 -0.037270 -0.054563 -0.004714 0.011883 1Cu 5s 0.039679 -1.384105 1.337789 -0.039169 -0.263582 -0.565302 1Cu 6s 0.000399 1.706316 -2.073258 -1.536678 -0.079563 1.073703 1Cu 1pz -0.009258 -0.010826 0.000169 0.001426 -0.006461 -0.000908 1Cu 1px -0.003676 0.032932 -0.011551 0.004014 0.001668 0.000838 1Cu 1py -0.003194 0.007872 -0.005058 -0.008822 -0.002546 0.013078 1Cu 2pz 0.025845 0.031093 -0.001108 -0.004045 0.017467 0.002771 1Cu 2px 0.010345 -0.094623 0.033951 -0.010653 -0.005126 -0.002788 1Cu 2py 0.008596 -0.022734 0.015195 0.024405 0.006856 -0.036600 1Cu 3pz 0.009811 0.001592 0.007176 -0.000362 0.012882 -0.000624 1Cu 3px 0.003352 -0.004636 -0.006417 -0.010570 0.003037 0.004444 1Cu 3py 0.005190 -0.000261 -0.005677 0.009784 0.005915 -0.013557 1Cu 1dz2 0.005489 -0.004794 -0.002906 -0.013097 0.008609 0.004615 1Cu 1dxz 0.006492 -0.003750 -0.017077 0.008440 -0.012951 -0.007515 1Cu 1dyz -0.000388 -0.002375 -0.004146 -0.005731 -0.007546 -0.010035 1Cu 1dx2y2 0.001661 0.008217 0.008632 -0.011705 -0.008757 -0.016681 1Cu 1dxy 0.007081 0.007364 0.006198 0.049916 -0.004675 0.021380 1Cu 2dz2 -0.004685 -0.002457 -0.001379 -0.004256 0.004913 0.002695 1Cu 2dxz 0.003781 -0.001517 -0.008570 0.003380 -0.006247 -0.005117 1Cu 2dyz 0.000873 -0.000937 -0.001622 -0.002178 -0.001488 -0.003912 1Cu 2dx2y2 -0.002222 0.003949 0.004534 -0.002468 -0.003345 -0.007028 1Cu 2dxy 0.002053 0.003128 0.003495 0.020612 -0.003247 0.009596 1Cu 3dz2 0.044222 0.001964 -0.006077 -0.011742 -0.005597 0.000479 1Cu 3dxz -0.002613 0.000792 -0.007178 0.002496 0.000970 0.012255 1Cu 3dyz -0.011807 -0.001433 -0.005165 -0.004890 -0.016794 -0.009252 1Cu 3dx2y2 0.017218 -0.003000 0.009909 -0.023392 -0.007637 -0.014461 1Cu 3dxy 0.011492 0.002168 -0.000875 0.027130 0.003422 0.002413 1Cu 4pz -0.229574 -0.092141 -0.130762 0.077109 -0.213601 -0.031216 1Cu 4px -0.083252 0.285338 0.096065 -0.069416 -0.106471 -0.101022 1Cu 4py -0.007442 0.053556 0.099661 -0.116562 -0.129491 0.232604 1Cu 4dz2 -0.780253 -0.079826 0.352604 0.565257 0.353177 -0.189987 1Cu 4dxz -0.043549 -0.154784 0.660996 0.875796 0.147358 -0.066822 1Cu 4dyz -0.480719 0.041025 0.168238 -0.354133 0.858618 0.142090 1Cu 4dx2y2 -0.201772 0.216960 -0.779101 -0.993554 0.027148 0.464234 1Cu 4dxy -0.355589 -0.060689 -0.153425 -1.065758 0.357666 -0.235978 1Cu 1f0 0.000060 -0.000400 -0.000096 0.000247 0.000200 -0.000223 1Cu 1f+1 0.000712 0.000299 0.000104 -0.000056 0.000058 0.000018 1Cu 1f-1 0.000739 0.000033 0.000192 0.000262 0.000652 -0.000251 1Cu 1f+2 -0.000467 0.000448 0.000020 0.000379 -0.000248 -0.000325 1Cu 1f-2 -0.000062 0.000129 -0.000098 0.000829 -0.000069 -0.000655 1Cu 1f+3 -0.000110 0.000561 0.000301 -0.000044 0.000085 0.000165 1Cu 1f-3 0.000039 0.000314 0.000125 0.000345 0.000375 -0.000136 2C 1s 0.004761 -0.005758 0.006898 0.002466 0.000416 -0.001948 2C 2s 0.009977 -0.012642 0.014616 0.005222 0.000712 -0.004163 2C 3s 0.004712 0.010834 0.012320 -0.003971 -0.000520 -0.002234 2C 4s -0.213380 0.170034 -0.302544 -0.047726 -0.005692 0.073515 2C 5s 1.603178 -0.840187 0.933142 0.114982 -0.291692 -0.067771 2C 1pz 0.009966 -0.000011 0.002018 -0.024205 -0.007171 -0.015056 2C 1px -0.028808 0.004543 -0.003452 0.052611 -0.051971 -0.016119 2C 1py -0.050483 -0.024336 -0.028147 0.003651 -0.031700 -0.000543 2C 2pz 0.041053 0.026641 -0.019394 -0.010128 0.025384 -0.007594 2C 2px -0.038870 0.014635 -0.022791 0.043395 -0.071189 0.013017 2C 2py -0.036677 -0.019597 -0.043718 0.055117 -0.022573 0.002580 2C 3pz -0.170296 -1.097434 -0.301958 0.008418 -0.706441 0.024100 2C 3px 0.736171 -0.343849 0.075490 -1.304843 1.419188 0.289938 2C 3py 0.747875 -0.184964 1.171055 0.174065 0.161526 -0.432554 2C 1dz2 0.001234 0.006738 -0.001934 -0.003527 0.004057 0.001410 2C 1dxz -0.005205 0.001143 -0.008780 -0.001021 -0.002595 0.003916 2C 1dyz -0.000837 0.011640 -0.000280 0.007599 -0.003465 -0.000881 2C 1dx2y2 -0.000251 0.000164 0.006792 0.008676 -0.007844 -0.005175 2C 1dxy 0.006884 0.004760 0.005651 -0.002508 0.009624 0.001085 2C 2dz2 0.022883 0.006203 0.030070 0.020317 0.031306 -0.006757 2C 2dxz 0.025265 0.017227 0.035056 0.033522 -0.021831 -0.014553 2C 2dyz 0.004542 -0.024873 -0.028205 -0.026890 0.039942 0.026143 2C 2dx2y2 -0.002372 -0.008943 -0.022617 -0.041437 0.011986 0.011582 2C 2dxy -0.047843 -0.014833 -0.042672 0.030619 -0.060130 0.005832 2C 1f0 0.002501 0.000158 0.001805 -0.004304 0.007015 0.001164 2C 1f+1 -0.004325 -0.002191 -0.003389 0.001889 -0.004747 0.000630 2C 1f-1 -0.000990 0.000323 -0.001397 0.003931 -0.001311 -0.001032 2C 1f+2 0.001157 0.002435 0.003935 0.005009 -0.005041 -0.003271 2C 1f-2 0.000104 0.001257 -0.001344 -0.000462 -0.000657 0.000429 2C 1f+3 0.004295 0.000099 0.003463 -0.001441 0.005111 0.000747 2C 1f-3 -0.003327 -0.001946 -0.005389 -0.005048 0.001204 0.002869 3C 1s -0.001534 -0.006151 0.005270 -0.003883 -0.002944 -0.004203 3C 2s -0.002498 -0.013622 0.011299 -0.008314 -0.006035 -0.009314 3C 3s -0.022650 0.015407 0.006483 0.002188 -0.003291 0.005259 3C 4s 0.173619 0.156574 -0.212501 0.111702 0.117109 0.117809 3C 5s 0.355228 -0.735568 0.665157 -0.251379 -0.135436 -0.026410 3C 1pz -0.040333 -0.023466 -0.002915 -0.004791 0.011964 0.029093 3C 1px 0.025674 -0.001658 -0.025510 0.029973 0.037277 -0.049430 3C 1py -0.024952 -0.001979 -0.023293 -0.023671 -0.027221 -0.016479 3C 2pz -0.022641 -0.024008 -0.003928 -0.003387 0.007211 0.051443 3C 2px 0.062454 0.002773 -0.037658 -0.012122 0.020229 -0.065304 3C 2py -0.031597 -0.025037 0.012173 0.010875 -0.013202 -0.026268 3C 3pz 1.253127 -0.080235 0.938775 -0.064668 0.149662 -1.073400 3C 3px -0.452612 -0.263784 0.953251 -0.602114 -0.615929 1.733611 3C 3py 0.299029 1.121103 0.391811 -0.348537 -0.336476 0.172983 3C 1dz2 -0.002088 -0.003783 -0.008204 0.005201 0.004282 -0.006778 3C 1dxz -0.009693 -0.000074 -0.003417 -0.002914 -0.003048 0.011657 3C 1dyz -0.006891 -0.011579 -0.003837 0.002916 0.002674 -0.001791 3C 1dx2y2 0.006204 -0.004452 0.011374 -0.004072 -0.001625 -0.002274 3C 1dxy -0.004564 -0.005828 0.003430 -0.001192 -0.002113 0.008584 3C 2dz2 -0.021350 0.001435 0.029151 -0.008498 -0.017403 0.050433 3C 2dxz 0.040464 0.009625 -0.007150 0.013055 0.006786 -0.065440 3C 2dyz 0.064832 0.033937 0.051695 0.008218 0.012280 -0.023630 3C 2dx2y2 -0.049704 -0.013600 -0.064345 0.032700 0.038108 -0.018081 3C 2dxy 0.006343 0.006203 0.013006 0.023190 0.014864 0.027437 3C 1f0 -0.003053 -0.000696 -0.004385 0.003502 0.003496 -0.004894 3C 1f+1 -0.005851 -0.001967 -0.004379 0.000818 0.000860 0.006328 3C 1f-1 0.003377 0.001301 0.003128 -0.001078 -0.000369 0.001881 3C 1f+2 -0.005135 -0.000819 -0.000567 -0.001806 -0.000919 -0.001757 3C 1f-2 0.005430 0.002527 0.004062 0.001896 0.001698 -0.002143 3C 1f+3 0.002399 -0.000447 -0.006331 0.003878 0.003726 -0.009367 3C 1f-3 0.004964 0.002219 0.001321 0.001603 0.001760 -0.003164 4C 1s -0.005358 0.000916 -0.003695 0.005399 -0.006907 -0.004016 4C 2s -0.011013 0.001370 -0.007761 0.011580 -0.016250 -0.009063 4C 3s 0.007425 0.055481 -0.054242 -0.041162 0.070026 0.036845 4C 4s 0.078050 -0.483154 0.358862 -0.000932 -0.164314 -0.026411 4C 5s -0.971304 0.499350 0.603279 0.613216 -0.134062 -0.261659 4C 1pz 0.005988 -0.050130 0.030965 -0.031453 0.013907 -0.007204 4C 1px -0.000332 -0.003902 -0.003361 0.020393 -0.033294 0.015305 4C 1py 0.004401 -0.038327 -0.014821 -0.008343 0.007017 0.006441 4C 2pz 0.023676 -0.165810 0.123879 0.139117 -0.006033 -0.035083 4C 2px -0.025118 -0.041282 0.003983 -0.248511 0.045070 0.056499 4C 2py -0.002861 -0.115693 0.053800 -0.030287 0.027844 -0.007140 4C 3pz 0.850738 -0.729118 1.036486 0.013370 -0.443472 -0.370354 4C 3px -0.466855 -0.078146 -0.104816 0.466932 -0.448260 -0.024706 4C 3py 0.140312 -0.709699 0.007437 -0.031692 -0.455084 0.070161 4C 1dz2 0.001035 0.005362 -0.000010 0.003872 0.000754 0.001439 4C 1dxz 0.002526 0.004052 0.005596 0.001270 0.004259 -0.003745 4C 1dyz -0.002249 0.001726 -0.008539 -0.004959 -0.001211 0.001139 4C 1dx2y2 0.001877 -0.005455 -0.001866 0.000388 -0.003662 -0.002600 4C 1dxy -0.005636 -0.002152 -0.003003 0.000892 -0.002859 -0.000171 4C 2dz2 -0.009625 0.016993 -0.014065 0.026410 -0.023217 -0.001990 4C 2dxz 0.016543 0.030716 -0.029854 -0.122189 0.046064 0.026256 4C 2dyz -0.019620 -0.004330 0.028904 0.001151 -0.045359 -0.024398 4C 2dx2y2 -0.044944 -0.060654 0.030894 0.056965 -0.038963 -0.020512 4C 2dxy 0.025975 -0.028973 0.034183 -0.073191 0.031104 0.002811 4C 1f0 0.000303 0.003240 -0.002536 0.001026 -0.001944 0.000042 4C 1f+1 0.004242 0.007175 -0.003764 -0.002954 0.009673 0.002355 4C 1f-1 0.000284 -0.000417 -0.003984 0.001160 0.001080 0.001734 4C 1f+2 -0.001206 -0.004939 0.005424 0.005651 -0.003468 -0.002352 4C 1f-2 0.001773 -0.000804 -0.000704 -0.005085 0.004549 0.001797 4C 1f+3 -0.000170 -0.001229 -0.001173 0.005268 -0.000408 -0.000357 4C 1f-3 0.003003 0.006452 -0.003352 0.003195 0.001453 0.000888 5C 1s -0.000878 0.001561 0.001719 -0.001819 0.008961 0.002007 5C 2s -0.002110 0.002744 0.004529 -0.004176 0.020446 0.004609 5C 3s -0.001030 0.051077 -0.086099 0.036459 -0.047600 0.006518 5C 4s 0.009874 -0.474303 0.352744 -0.114764 -0.006379 -0.075326 5C 5s -0.355491 0.583685 0.494235 -0.488342 0.075568 -0.768085 5C 1pz -0.030521 -0.035996 -0.018755 0.046526 -0.000021 0.030383 5C 1px -0.004816 -0.023765 -0.013514 0.017133 -0.003427 -0.048492 5C 1py -0.012156 0.045161 -0.022067 0.007557 0.014084 0.009882 5C 2pz -0.079026 -0.109760 0.014093 0.098944 0.004991 -0.027726 5C 2px 0.070185 -0.058047 0.102229 -0.247989 -0.102624 0.055468 5C 2py -0.028064 0.165986 -0.091137 0.064008 0.042278 0.079681 5C 3pz -0.163603 -0.584853 -0.017499 -0.080875 0.126500 0.292364 5C 3px 0.723876 -0.366267 0.283284 0.154809 0.476540 -0.963793 5C 3py -0.630814 0.610639 -0.938548 0.012657 -0.262542 0.116843 5C 1dz2 -0.007090 0.000660 -0.000556 -0.001994 -0.004223 -0.002824 5C 1dxz 0.001330 0.004583 -0.003281 -0.000045 -0.003400 0.000694 5C 1dyz 0.001394 0.000163 0.006270 -0.002591 -0.004961 -0.004425 5C 1dx2y2 -0.001409 -0.006873 -0.002226 0.002250 0.005312 0.003977 5C 1dxy 0.001468 -0.003276 0.001164 -0.003222 -0.000970 -0.003804 5C 2dz2 0.005161 0.036303 -0.047043 0.034814 -0.002885 -0.031707 5C 2dxz -0.040061 0.032423 -0.004659 -0.022259 -0.033478 0.061702 5C 2dyz -0.038084 0.012603 -0.046481 -0.050726 -0.043999 0.031596 5C 2dx2y2 0.024067 -0.046357 0.069498 -0.095401 -0.018439 0.023144 5C 2dxy -0.016622 -0.023240 -0.022960 0.051504 0.018815 -0.040894 5C 1f0 0.000378 0.004156 0.001471 -0.004468 -0.003358 0.003132 5C 1f+1 -0.001803 0.004653 -0.004825 0.002986 -0.000462 -0.003855 5C 1f-1 0.000529 0.000147 0.002555 -0.001608 -0.000537 0.000954 5C 1f+2 -0.000962 0.000342 0.004679 0.002126 0.000598 0.001595 5C 1f-2 0.000309 -0.004159 0.004006 0.003982 0.004263 -0.004986 5C 1f+3 -0.002995 0.004304 -0.004977 0.001886 -0.003275 0.004687 5C 1f-3 -0.000743 -0.006344 0.008234 -0.003155 0.001637 0.002984 6C 1s 0.000628 0.001661 0.001673 -0.001779 0.009512 0.002305 6C 2s 0.001595 0.002978 0.004433 -0.004064 0.021614 0.005226 6C 3s -0.002423 0.050653 -0.087091 -0.008309 -0.061132 0.005968 6C 4s 0.031514 -0.472031 0.359371 0.074279 0.037041 -0.081506 6C 5s 0.361770 0.625831 0.480268 0.325142 0.303452 -0.705516 6C 1pz -0.034624 0.033880 0.020112 0.040869 0.018421 -0.029996 6C 1px -0.007528 0.023420 0.013340 0.013533 0.012727 0.050238 6C 1py -0.008536 -0.045779 0.022152 0.011241 -0.011822 -0.010160 6C 2pz -0.088602 0.104319 -0.011616 0.095828 0.034822 0.026580 6C 2px 0.064645 0.061349 -0.113235 -0.261352 -0.018083 -0.052286 6C 2py -0.013897 -0.167260 0.092085 0.064672 -0.012850 -0.076152 6C 3pz -0.241179 0.568101 -0.022478 -0.008339 -0.143397 -0.239214 6C 3px 0.673323 0.417846 -0.191050 0.375508 -0.304274 0.944025 6C 3py -0.565922 -0.670275 0.972617 -0.188846 0.237725 -0.166122 6C 1dz2 0.007317 0.001320 -0.000373 0.003273 -0.003279 -0.002929 6C 1dxz -0.001619 0.004402 -0.003457 0.001483 -0.003327 0.000567 6C 1dyz -0.001270 -0.000035 0.006367 0.003570 -0.003396 -0.004153 6C 1dx2y2 0.001960 -0.006716 -0.002462 -0.003819 0.003831 0.003934 6C 1dxy -0.001078 -0.003320 0.001219 0.003280 0.000028 -0.004116 6C 2dz2 -0.007850 0.034950 -0.049744 -0.027201 -0.020938 -0.031255 6C 2dxz 0.037380 0.035721 0.000146 0.036781 -0.020218 0.060139 6C 2dyz 0.037935 0.016198 -0.043443 0.067519 -0.018743 0.031883 6C 2dx2y2 -0.020815 -0.047103 0.074868 0.088575 0.029534 0.023045 6C 2dxy 0.018262 -0.022697 -0.025770 -0.054807 -0.004249 -0.038078 6C 1f0 0.000850 -0.004142 -0.001870 -0.005451 0.001081 -0.002937 6C 1f+1 -0.001389 -0.004688 0.005043 0.002298 0.001943 0.003758 6C 1f-1 0.000556 -0.000097 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32O 5s -0.050301 -0.284413 0.464362 0.682593 0.044099 -0.117152 32O 1pz -0.008640 -0.031142 0.000307 -0.008194 0.013573 0.011924 32O 1px -0.003331 0.082934 0.013331 0.003145 0.006201 -0.018597 32O 1py -0.001717 0.018812 -0.035641 -0.067954 0.007736 -0.021123 32O 2pz -0.016885 -0.034740 0.009803 0.015678 0.005323 0.006393 32O 2px -0.004961 0.085826 -0.017610 -0.034652 -0.000426 -0.012910 32O 2py 0.003523 0.017092 -0.030608 -0.064293 0.012706 -0.030794 32O 3pz -0.027706 -0.004512 -0.102262 -0.106267 -0.030944 0.021698 32O 3px -0.045526 0.010549 0.270959 0.409616 0.040278 -0.080041 32O 3py -0.015952 -0.025316 0.002383 -0.086641 -0.009736 -0.039096 32O 1dz2 -0.000185 0.001496 0.000654 -0.000458 0.001818 0.001007 32O 1dxz -0.001912 0.001877 -0.000817 0.001392 -0.001379 -0.000860 32O 1dyz 0.000114 0.000121 0.000452 -0.002469 0.002608 0.000344 32O 1dx2y2 -0.000999 -0.002448 0.000020 0.000417 -0.000446 -0.000678 32O 1dxy 0.000488 -0.000125 0.000579 0.000521 0.000293 0.001469 32O 2dz2 -0.001732 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0.042656 0.126066 0.035960 33O 5s -0.053897 0.488446 -0.966925 0.718507 -0.103793 0.297984 33O 1pz -0.011430 -0.043425 -0.018866 -0.012541 0.011905 -0.009123 33O 1px -0.039127 0.006681 0.016882 -0.024874 0.028462 -0.001057 33O 1py -0.006251 -0.018336 -0.009125 -0.008272 -0.002174 0.026614 33O 2pz -0.012418 -0.026356 -0.048396 0.038340 0.043220 0.007518 33O 2px -0.013703 -0.010047 0.037895 -0.067785 -0.013236 -0.012484 33O 2py -0.006246 -0.009281 -0.012935 -0.000399 -0.027000 0.015833 33O 3pz -0.062490 0.125154 -0.034128 -0.006373 0.276311 -0.010482 33O 3px -0.161290 -0.256629 0.215542 -0.235659 -0.247174 -0.099810 33O 3py 0.081165 -0.058439 -0.010604 -0.096070 0.112067 0.067766 33O 1dz2 -0.000227 -0.001398 -0.000268 -0.000815 -0.000079 -0.001478 33O 1dxz -0.000386 0.003078 -0.000581 -0.000863 -0.000512 -0.000115 33O 1dyz -0.000574 -0.001299 0.000184 -0.000869 0.000231 -0.000036 33O 1dx2y2 -0.000136 -0.001295 0.000181 0.000383 -0.000191 -0.000302 33O 1dxy 0.000370 0.000242 -0.000883 0.000836 -0.000232 -0.000376 33O 2dz2 -0.001907 -0.002371 -0.001236 0.000149 -0.002617 -0.002568 33O 2dxz 0.005552 -0.007580 0.012180 -0.032313 -0.039362 -0.007415 33O 2dyz 0.007167 -0.001445 -0.007151 0.003583 -0.004076 0.002476 33O 2dx2y2 0.000305 0.009522 -0.007725 0.010593 0.018980 0.006943 33O 2dxy -0.004213 0.001118 -0.003740 0.003164 0.000702 -0.001628 33O 1f0 -0.000461 -0.000159 0.000286 -0.001005 -0.000924 -0.000564 33O 1f+1 0.000007 -0.000569 0.000942 -0.001138 -0.000820 -0.000114 33O 1f-1 -0.000066 0.000338 -0.000404 0.000161 0.000086 -0.000131 33O 1f+2 0.000450 0.000630 -0.001147 0.001767 0.001589 0.000422 33O 1f-2 -0.000693 -0.000560 0.000410 -0.000286 0.000411 -0.000196 33O 1f+3 -0.000156 0.000266 -0.000369 0.000525 0.001140 0.000281 33O 1f-3 -0.000310 -0.000364 -0.000363 -0.000209 0.000129 0.000070 34O 1s -0.000126 -0.005033 0.004574 0.011415 -0.005331 -0.008291 34O 2s -0.000029 -0.012423 0.010884 0.028321 -0.013257 -0.021790 34O 3s -0.005145 0.020885 -0.009065 -0.050349 0.027476 0.060873 34O 4s 0.022407 0.010311 -0.062310 -0.046614 0.009119 -0.084084 34O 5s 0.085355 0.498527 -0.678383 -1.012810 0.097342 0.744508 34O 1pz 0.033688 -0.014031 0.000536 0.015886 0.012659 -0.005022 34O 1px 0.001495 -0.031750 -0.004440 -0.021404 0.017326 0.017587 34O 1py 0.032963 0.031564 0.025317 -0.006437 -0.010073 0.017833 34O 2pz 0.037673 -0.008246 0.020318 0.030146 0.004367 0.022725 34O 2px 0.018249 -0.006435 -0.058194 -0.084046 0.001657 0.015366 34O 2py 0.002618 0.025024 0.042965 0.010218 -0.004136 0.011364 34O 3pz 0.114669 -0.090665 -0.040837 0.077172 0.014993 -0.075440 34O 3px 0.094655 0.248084 -0.302716 -0.207349 -0.109124 -0.036827 34O 3py 0.196606 0.009548 -0.010321 -0.150030 0.052378 0.095664 34O 1dz2 0.000931 0.002016 -0.000266 -0.000337 0.001030 -0.000172 34O 1dxz -0.000480 -0.000136 0.000705 0.000638 0.001147 -0.001820 34O 1dyz 0.000052 0.000735 0.000017 -0.000719 -0.000040 -0.000043 34O 1dx2y2 0.000492 -0.002316 0.000596 -0.000491 -0.000481 -0.000458 34O 1dxy -0.000321 0.002156 0.000465 -0.001005 -0.000169 0.000718 34O 2dz2 0.000699 -0.005894 0.013675 0.020827 0.004641 0.001131 34O 2dxz 0.005738 -0.005021 0.008587 0.002041 0.002758 0.002691 34O 2dyz -0.000860 0.001296 0.002902 0.000087 -0.003338 -0.005051 34O 2dx2y2 0.004955 0.009126 -0.028158 -0.026996 -0.010152 -0.014484 34O 2dxy 0.003196 0.001237 0.010294 0.009424 0.003322 0.003882 34O 1f0 -0.000309 -0.000199 -0.000702 -0.000500 -0.000113 0.000041 34O 1f+1 0.000282 -0.000694 0.001168 0.001588 0.000387 0.000210 34O 1f-1 0.000157 0.000233 -0.000348 -0.000069 -0.000114 0.000323 34O 1f+2 0.000584 0.000121 0.000866 0.000433 0.000189 0.000299 34O 1f-2 -0.000170 -0.000133 0.000222 -0.000350 -0.000432 -0.000147 34O 1f+3 -0.000853 -0.000380 0.001374 0.001766 0.000616 0.000177 34O 1f-3 0.000286 0.000618 -0.001247 -0.001072 -0.000174 0.000247 35O 1s -0.009280 -0.003798 0.002884 0.000072 0.002989 0.004861 35O 2s -0.022575 -0.009199 0.006739 0.000431 0.007318 0.011941 35O 3s 0.037034 0.012188 -0.004192 -0.002583 -0.011234 -0.021565 35O 4s 0.078522 0.018107 -0.037534 0.020565 -0.034148 -0.027275 35O 5s 0.084550 0.432123 -0.446187 -0.216304 -0.124044 -0.055427 35O 1pz 0.013708 -0.029049 -0.007573 -0.015845 -0.039672 -0.000227 35O 1px 0.018473 -0.022110 -0.025331 0.009363 -0.016073 0.006246 35O 1py -0.032614 -0.030076 -0.000015 0.028963 0.002538 -0.020533 35O 2pz 0.019345 -0.024646 -0.028145 -0.014564 -0.014610 0.012980 35O 2px 0.022235 -0.004741 -0.054499 -0.021106 -0.040338 0.010275 35O 2py -0.032606 -0.011569 -0.001474 0.007662 0.029817 -0.014293 35O 3pz -0.130483 -0.047472 0.151526 0.037325 -0.143293 -0.051509 35O 3px -0.100080 0.323548 -0.216600 -0.132596 -0.035583 0.004080 35O 3py -0.247449 0.041028 -0.107123 0.109321 -0.094589 -0.013641 35O 1dz2 -0.000237 0.001276 -0.000119 -0.001638 -0.000774 0.000360 35O 1dxz 0.001055 -0.000863 -0.000648 0.000280 -0.000824 0.000869 35O 1dyz -0.000572 -0.001392 -0.000592 0.000182 -0.000526 0.000397 35O 1dx2y2 0.000416 -0.001754 0.000245 0.000455 0.001859 0.001269 35O 1dxy 0.000138 -0.002604 0.000572 0.000142 0.000009 0.000280 35O 2dz2 -0.002652 -0.005518 0.006694 0.001580 0.011735 -0.001989 35O 2dxz -0.000255 -0.002311 -0.000295 0.000199 -0.002469 0.002057 35O 2dyz 0.005542 -0.002303 -0.007786 0.007541 0.002024 0.003112 35O 2dx2y2 0.002212 0.010630 -0.010748 -0.008719 -0.010863 0.002723 35O 2dxy -0.009605 0.006169 -0.009809 -0.003460 -0.005540 -0.001520 35O 1f0 0.000071 -0.000334 0.000585 0.000381 0.000080 -0.000132 35O 1f+1 -0.000016 -0.000382 0.000662 0.000199 -0.000018 -0.000067 35O 1f-1 0.000233 -0.000168 0.000325 -0.000372 -0.000788 -0.000043 35O 1f+2 0.000106 0.000223 0.000070 -0.000559 0.000187 0.000150 35O 1f-2 -0.000342 0.000465 -0.000966 0.000081 -0.000118 0.000450 35O 1f+3 -0.000930 0.000004 0.000762 0.000288 0.000400 -0.000316 35O 1f-3 0.000530 -0.000966 0.001256 0.000714 0.000341 -0.000211 144 145 146 147 148 149 0.24915 0.25155 0.25539 0.26681 0.27097 0.28941 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.001568 0.000199 0.005782 -0.000037 -0.000368 0.000137 0Cu 2s -0.005135 -0.000547 -0.017644 0.000162 0.001149 -0.000760 0Cu 3s 0.011954 0.001694 0.046304 -0.000218 -0.002900 0.000504 0Cu 4s 0.019308 0.001017 0.055208 -0.000981 -0.003960 0.005054 0Cu 5s -0.040376 0.054869 -0.497773 0.054899 0.053845 0.040125 0Cu 6s 0.413176 -0.140675 -0.132036 -0.051359 0.231000 0.944226 0Cu 1pz 0.005792 0.011827 -0.000709 -0.002648 -0.001500 0.004036 0Cu 1px 0.000253 0.003030 -0.010886 -0.000043 0.000289 0.006281 0Cu 1py 0.000766 -0.001784 -0.001671 -0.000738 0.002286 -0.005619 0Cu 2pz -0.016051 -0.033465 0.002088 0.007639 0.004253 -0.011293 0Cu 2px -0.000580 -0.008459 0.030036 0.000161 -0.000551 -0.017531 0Cu 2py -0.002244 0.004869 0.004756 0.002027 -0.006236 0.016055 0Cu 3pz -0.006165 -0.008976 -0.000430 0.000548 0.002454 -0.005499 0Cu 3px -0.001455 -0.003494 0.014731 -0.000307 -0.002693 -0.007906 0Cu 3py 0.000266 0.002627 0.002365 0.001151 -0.003901 0.003279 0Cu 1dz2 -0.036004 0.020255 0.000609 0.032326 -0.013809 0.042167 0Cu 1dxz 0.029105 -0.020501 -0.007240 0.018630 0.061550 -0.020503 0Cu 1dyz 0.037038 0.006811 -0.017662 -0.016535 -0.010517 0.007913 0Cu 1dx2y2 0.007880 -0.005744 -0.003225 0.023139 0.026707 -0.007806 0Cu 1dxy 0.001435 0.001370 0.035117 0.007566 0.007601 0.021576 0Cu 2dz2 -0.007298 0.007042 -0.001577 0.013944 -0.008331 0.019087 0Cu 2dxz 0.013777 -0.008674 -0.005538 0.007483 0.022447 -0.007785 0Cu 2dyz 0.016476 0.001979 -0.006557 -0.009087 -0.000089 0.010565 0Cu 2dx2y2 0.007455 -0.004008 0.001202 0.009418 0.006952 -0.001164 0Cu 2dxy 0.003498 -0.001173 0.011884 0.002424 0.003206 0.010805 0Cu 3dz2 -0.070262 0.021160 0.014275 0.013267 0.009887 0.013676 0Cu 3dxz 0.004694 -0.012693 0.012449 0.008177 0.054470 -0.018227 0Cu 3dyz 0.008873 0.012385 -0.014830 0.015012 -0.034165 -0.049426 0Cu 3dx2y2 -0.025399 0.009622 -0.020788 0.013054 0.041809 -0.017899 0Cu 3dxy -0.015838 0.012376 0.037679 0.010742 0.003467 -0.004084 0Cu 4pz 0.038096 0.149162 0.019739 -0.001169 -0.147005 0.188302 0Cu 4px -0.078887 0.043974 -0.239390 0.008200 -0.000510 0.115444 0Cu 4py -0.007716 -0.036282 -0.144464 -0.028534 0.042219 -0.120738 0Cu 4dz2 0.290792 -1.017696 -0.361341 0.088591 -0.638347 -1.026099 0Cu 4dxz -0.189924 0.426948 -0.388881 -0.271805 -0.899323 0.197946 0Cu 4dyz -1.639944 -1.732447 0.258298 1.264564 -0.292339 -0.480679 0Cu 4dx2y2 0.660798 -0.282622 0.594618 -0.134695 -0.799838 0.103431 0Cu 4dxy -0.222172 -0.646093 -0.293901 0.356589 -0.382220 -0.436915 0Cu 1f0 -0.000238 0.000411 0.000024 -0.000201 0.000663 0.000268 0Cu 1f+1 0.000310 -0.000336 0.000048 0.000113 -0.000308 -0.000529 0Cu 1f-1 0.000099 -0.000056 -0.000033 0.000349 -0.000389 0.000110 0Cu 1f+2 0.000712 0.000421 -0.000421 0.000228 -0.000219 0.000327 0Cu 1f-2 -0.000610 -0.000477 -0.000065 -0.000335 0.000010 0.000257 0Cu 1f+3 -0.000522 -0.000078 0.000148 -0.000385 0.000683 0.000046 0Cu 1f-3 -0.000058 0.000358 0.000070 0.000041 0.000277 0.000662 1Cu 1s -0.001480 0.000381 -0.005846 -0.000094 0.000423 -0.000135 1Cu 2s 0.004897 -0.001147 0.017589 0.000346 -0.001291 0.000813 1Cu 3s -0.011201 0.003077 -0.047257 -0.000652 0.003386 -0.000397 1Cu 4s -0.018844 0.003297 -0.052900 -0.001647 0.004195 -0.005688 1Cu 5s 0.052790 0.052516 0.402000 0.049646 -0.052299 -0.027062 1Cu 6s -0.437311 -0.076356 0.273961 -0.092662 -0.236346 -0.964860 1Cu 1pz 0.003899 -0.013161 -0.000614 0.002285 -0.001743 0.004056 1Cu 1px -0.000147 -0.003297 -0.010209 0.000052 0.000316 0.006022 1Cu 1py 0.000871 0.001148 -0.000992 0.001063 0.002073 -0.005543 1Cu 2pz -0.010655 0.037170 0.001873 -0.006606 0.004951 -0.011354 1Cu 2px 0.000557 0.009185 0.028033 -0.000146 -0.000610 -0.016780 1Cu 2py -0.002523 -0.003070 0.002811 -0.002917 -0.005641 0.015860 1Cu 3pz -0.005198 0.010433 -0.001060 -0.000128 0.002549 -0.005469 1Cu 3px -0.001200 0.003955 0.015245 -0.000082 -0.002898 -0.007911 1Cu 3py 0.000073 -0.002132 0.002096 -0.001661 -0.003682 0.002997 1Cu 1dz2 0.037846 0.013307 -0.000619 0.033146 0.008708 -0.043045 1Cu 1dxz -0.031004 -0.014297 0.008292 0.010219 -0.063126 0.019175 1Cu 1dyz -0.034380 0.013707 0.017613 -0.015224 0.012901 -0.006855 1Cu 1dx2y2 -0.008368 -0.004798 0.001954 0.019308 -0.029486 0.007224 1Cu 1dxy -0.000702 0.002907 -0.034634 0.006087 -0.008357 -0.021550 1Cu 2dz2 0.007825 0.005605 0.001663 0.014779 0.005902 -0.019610 1Cu 2dxz -0.014397 -0.005627 0.006064 0.004523 -0.023167 0.007011 1Cu 2dyz -0.015557 0.005126 0.006654 -0.009247 0.001382 -0.010007 1Cu 2dx2y2 -0.007770 -0.002776 -0.001857 0.008519 -0.008153 0.000869 1Cu 2dxy -0.003379 0.000175 -0.011622 0.001824 -0.003457 -0.010745 1Cu 3dz2 0.073245 0.007834 -0.014814 0.010475 -0.010235 -0.012810 1Cu 3dxz -0.007281 -0.012497 -0.012007 0.000154 -0.054545 0.019001 1Cu 3dyz -0.005713 0.013435 0.013532 0.020186 0.032558 0.049332 1Cu 3dx2y2 0.026194 0.004244 0.020246 0.006543 -0.042951 0.017883 1Cu 3dxy 0.017693 0.008696 -0.038152 0.009803 -0.004441 0.003893 1Cu 4pz 0.025309 -0.166005 0.030247 -0.020978 -0.144399 0.187117 1Cu 4px -0.078646 -0.037501 -0.248834 -0.011230 0.004179 0.114385 1Cu 4py -0.005122 0.024649 -0.140395 0.032188 0.037781 -0.118005 1Cu 4dz2 -0.477569 -0.944193 0.334611 0.218736 0.626749 1.045256 1Cu 4dxz 0.258116 0.411280 0.345787 -0.129544 0.925143 -0.176098 1Cu 4dyz 1.233185 -2.014144 -0.277575 1.321401 0.130629 0.528207 1Cu 4dx2y2 -0.713978 -0.179815 -0.534937 -0.031476 0.805975 -0.096097 1Cu 4dxy 0.065535 -0.687181 0.289951 0.415076 0.327746 0.457580 1Cu 1f0 -0.000312 -0.000342 0.000028 0.000297 0.000614 0.000243 1Cu 1f+1 0.000360 0.000302 0.000032 -0.000152 -0.000290 -0.000499 1Cu 1f-1 0.000070 0.000074 -0.000048 -0.000397 -0.000346 0.000119 1Cu 1f+2 0.000655 -0.000580 -0.000427 -0.000264 -0.000166 0.000309 1Cu 1f-2 -0.000481 0.000598 -0.000104 0.000331 -0.000034 0.000266 1Cu 1f+3 -0.000519 0.000173 0.000128 0.000495 0.000612 0.000031 1Cu 1f-3 -0.000133 -0.000321 0.000067 0.000008 0.000273 0.000654 2C 1s -0.003015 -0.002479 -0.000154 -0.006751 -0.001666 0.000756 2C 2s -0.006501 -0.005075 0.000030 -0.014292 -0.003496 0.001759 2C 3s 0.004633 0.004967 -0.006121 -0.006874 0.002874 -0.006300 2C 4s 0.070684 0.067070 0.019680 0.286442 0.019631 0.018629 2C 5s 0.189329 0.115303 0.783415 -1.510116 1.009458 -0.753995 2C 1pz 0.035719 0.055110 -0.018808 0.060016 0.016556 -0.008413 2C 1px -0.004006 -0.010448 0.041140 0.017725 0.001916 -0.014858 2C 1py 0.006333 0.037596 0.010596 -0.013564 0.002140 0.000817 2C 2pz 0.018752 0.028953 -0.016477 0.023031 -0.030811 0.027647 2C 2px -0.070202 -0.025086 0.053535 -0.002590 0.042488 -0.037628 2C 2py -0.015230 0.013774 -0.002286 0.035794 0.006831 -0.027740 2C 3pz 0.351958 -0.080024 0.799081 -0.437290 0.354866 -0.603407 2C 3px 0.170569 1.118025 -1.303212 -0.188708 0.697310 1.184947 2C 3py -0.171012 0.419267 -0.292715 0.237289 0.134848 0.130493 2C 1dz2 0.000960 0.001412 -0.004099 -0.000615 -0.000071 0.005469 2C 1dxz -0.000592 -0.005568 0.008557 -0.001308 0.001487 -0.007992 2C 1dyz -0.001524 -0.005216 0.001852 0.001565 -0.004951 -0.001355 2C 1dx2y2 -0.000433 -0.003508 0.003752 0.002850 -0.004595 -0.003028 2C 1dxy -0.006179 0.002531 -0.002705 0.004459 0.004925 -0.002592 2C 2dz2 -0.024263 -0.019805 -0.004246 0.004050 -0.014191 0.029567 2C 2dxz -0.024344 -0.041036 0.003779 0.020436 -0.023160 -0.039864 2C 2dyz -0.016518 -0.026551 -0.013859 -0.048370 -0.006857 0.019018 2C 2dx2y2 0.003858 0.033706 -0.008484 0.003466 0.009173 0.009553 2C 2dxy -0.007547 -0.036104 0.041049 -0.022664 -0.025482 -0.026937 2C 1f0 -0.001506 0.003588 -0.003494 0.000455 0.003431 0.003637 2C 1f+1 -0.000369 -0.004586 0.003381 -0.006061 -0.004186 -0.001371 2C 1f-1 0.000463 -0.003999 0.001249 0.003840 -0.003047 -0.000047 2C 1f+2 0.000785 -0.000652 0.001982 0.003403 -0.001867 -0.002902 2C 1f-2 -0.000778 0.000638 -0.000610 0.005120 0.002149 -0.002159 2C 1f+3 -0.004258 -0.000442 -0.003472 -0.000569 0.001467 0.000928 2C 1f-3 0.001345 0.002587 -0.000153 -0.003037 0.002389 0.001745 3C 1s -0.001722 0.002565 0.002201 0.006309 -0.001291 0.000900 3C 2s -0.003340 0.005189 0.004945 0.013454 -0.002229 0.001402 3C 3s -0.003785 -0.002678 -0.011058 0.006225 -0.008120 0.008469 3C 4s 0.060771 -0.079014 0.000138 -0.264445 0.073641 -0.057347 3C 5s 0.095728 -0.285357 -0.925519 1.481927 0.545771 -1.449442 3C 1pz -0.017891 -0.033247 -0.014574 0.019708 0.002300 -0.005050 3C 1px 0.040991 -0.026742 0.031590 -0.010696 0.005165 0.024628 3C 1py -0.000866 0.050618 0.028004 0.057480 0.000166 0.007527 3C 2pz -0.079806 -0.005043 -0.006012 -0.029450 0.000884 -0.007375 3C 2px 0.066015 -0.053841 0.026698 -0.028432 -0.054196 0.062099 3C 2py 0.008201 0.023149 -0.005957 0.022240 -0.000241 0.010126 3C 3pz 0.010094 -0.260132 0.525461 -0.289086 0.256197 0.199481 3C 3px -0.802739 0.213262 -1.351209 0.109085 -0.249678 -1.082694 3C 3py -0.525777 0.416993 0.225611 -0.521031 -0.357719 0.470990 3C 1dz2 0.001806 -0.000013 0.002668 0.001449 0.004549 0.000951 3C 1dxz 0.002012 -0.000767 -0.004537 0.004166 -0.006116 -0.001460 3C 1dyz 0.006410 -0.003997 0.000181 0.003851 0.000380 0.000150 3C 1dx2y2 -0.001594 -0.003091 0.002387 -0.001534 -0.003975 0.003240 3C 1dxy -0.004640 0.001583 -0.008269 0.000441 0.000566 -0.006606 3C 2dz2 -0.022778 0.003807 -0.035943 0.004445 -0.024236 -0.022165 3C 2dxz 0.012255 0.012925 0.030375 -0.005930 0.005893 0.033913 3C 2dyz -0.006192 -0.030057 -0.011735 -0.050107 0.014067 0.007104 3C 2dx2y2 0.038898 -0.042669 -0.006503 0.018345 0.015817 0.017784 3C 2dxy 0.001000 -0.015707 -0.014448 -0.014031 -0.002915 -0.038241 3C 1f0 0.002465 -0.001689 0.002154 0.003993 0.003743 0.000989 3C 1f+1 0.002676 -0.002751 -0.003959 0.002670 -0.001186 -0.003267 3C 1f-1 -0.000186 -0.001774 -0.002001 -0.001825 -0.000573 -0.001001 3C 1f+2 0.001188 -0.000852 -0.000538 0.005471 -0.000931 0.001683 3C 1f-2 -0.001532 -0.001259 0.000519 -0.003540 0.002307 -0.001013 3C 1f+3 0.002658 0.000795 0.005545 -0.000505 0.005118 0.004437 3C 1f-3 0.000441 -0.002258 -0.000426 -0.005467 0.001536 0.001755 4C 1s 0.001044 0.019260 -0.004908 0.007735 -0.006563 0.001817 4C 2s 0.002567 0.044198 -0.010433 0.017507 -0.014252 0.003911 4C 3s 0.000807 -0.140728 0.017876 0.001057 0.039947 -0.000409 4C 4s -0.019367 0.146418 0.065776 -0.335270 0.008489 -0.049630 4C 5s -0.467604 0.658071 -0.670148 -1.286352 -1.030115 0.521900 4C 1pz -0.001729 -0.010781 0.019440 -0.034928 0.009662 0.024649 4C 1px -0.039565 -0.032431 0.003654 -0.016000 -0.002033 -0.020672 4C 1py 0.040639 -0.039189 -0.009573 0.058185 0.044155 -0.049046 4C 2pz -0.076908 -0.028745 -0.036759 -0.126491 -0.108365 0.133136 4C 2px -0.100487 -0.033840 0.084876 -0.020280 -0.003880 -0.175867 4C 2py 0.011866 -0.067407 -0.021757 0.057279 0.019098 -0.112080 4C 3pz 0.385667 1.139113 -0.094259 -0.864488 0.776243 0.032706 4C 3px 0.019344 -0.741636 1.947111 0.185259 0.140058 -2.030575 4C 3py 0.214880 0.441832 0.803539 -1.083965 0.506538 -0.553306 4C 1dz2 -0.004566 -0.002943 -0.001452 0.005605 0.003851 -0.004409 4C 1dxz 0.004769 -0.004142 -0.003550 -0.002319 -0.006707 0.005608 4C 1dyz 0.005243 0.003109 0.001069 0.004298 -0.001020 -0.000841 4C 1dx2y2 0.006837 0.009856 -0.002335 0.007545 -0.000912 -0.003605 4C 1dxy 0.001162 0.009165 0.000316 0.003697 0.003629 0.006004 4C 2dz2 0.047440 -0.002929 0.003191 0.006760 0.017293 0.022675 4C 2dxz -0.019472 -0.024919 0.025629 0.019618 0.044218 -0.054745 4C 2dyz 0.022456 0.049936 0.015369 0.028072 0.032768 -0.024186 4C 2dx2y2 -0.020998 0.051839 -0.008933 -0.050094 -0.029005 -0.000395 4C 2dxy 0.006926 0.065837 -0.015098 -0.003997 -0.000689 -0.045819 4C 1f0 0.001130 -0.006195 0.000116 0.001924 -0.002451 -0.000310 4C 1f+1 -0.002091 -0.006677 -0.000582 0.007143 0.003601 0.001205 4C 1f-1 -0.000788 -0.003342 0.000437 -0.001667 0.000617 0.002433 4C 1f+2 0.001292 0.008092 -0.000704 -0.003523 0.000493 0.000893 4C 1f-2 -0.001180 0.000635 0.002050 -0.004102 0.001127 -0.001564 4C 1f+3 0.002833 -0.000322 0.001877 0.003623 -0.000309 -0.001107 4C 1f-3 -0.001231 -0.008111 0.002245 -0.000852 -0.001134 0.002878 5C 1s -0.006811 -0.017555 0.003032 -0.007683 -0.005621 0.008105 5C 2s -0.014659 -0.040590 0.006500 -0.017320 -0.011932 0.017291 5C 3s 0.047872 0.142745 -0.019536 -0.000666 0.022251 -0.017697 5C 4s -0.009276 -0.245253 0.015560 0.321766 0.073610 -0.196800 5C 5s -0.747171 -0.389023 0.838514 1.257779 -0.798531 1.306468 5C 1pz 0.002721 0.033199 -0.035271 -0.055521 -0.016014 -0.027880 5C 1px 0.036717 -0.017127 -0.024825 -0.010827 0.002073 0.038372 5C 1py -0.018141 -0.024673 -0.003655 -0.041909 -0.031059 0.028713 5C 2pz -0.007730 0.061568 -0.044173 -0.071569 -0.004659 -0.000045 5C 2px -0.056053 -0.050304 0.075159 0.029086 -0.164917 0.033698 5C 2py 0.045446 -0.039124 -0.094663 -0.109960 -0.014293 -0.029012 5C 3pz -0.067492 -0.457580 -0.923828 1.067481 0.466380 -0.965085 5C 3px 0.786252 -0.827871 1.421789 0.682706 -0.277673 0.505270 5C 3py 0.088443 0.818107 0.987807 -0.797741 -0.594292 1.265552 5C 1dz2 0.000858 0.007776 0.001576 0.009118 0.002948 0.002473 5C 1dxz 0.004606 0.005920 0.000162 0.003189 -0.003221 -0.004422 5C 1dyz -0.004965 0.009175 0.002440 0.004933 -0.000936 0.000142 5C 1dx2y2 0.000761 -0.006726 -0.001024 0.000024 0.004414 -0.006436 5C 1dxy 0.007443 -0.006823 -0.000406 0.001827 -0.006159 0.003181 5C 2dz2 0.049928 0.055144 0.000518 -0.039279 0.024509 0.000442 5C 2dxz -0.000555 0.030079 -0.028747 -0.019268 0.005397 -0.016327 5C 2dyz -0.006176 0.064848 0.029699 0.016861 -0.033846 0.022339 5C 2dx2y2 -0.064567 -0.049013 0.032593 0.028742 -0.051391 0.017326 5C 2dxy -0.022014 0.009766 0.017216 0.015314 0.034887 0.012249 5C 1f0 -0.000494 0.002422 -0.002034 -0.000256 -0.002734 -0.000392 5C 1f+1 0.003235 0.006213 0.002549 0.001425 0.003805 0.002153 5C 1f-1 -0.001145 -0.000828 0.001012 0.002249 -0.001687 0.000648 5C 1f+2 -0.001062 -0.001626 0.000495 -0.004662 -0.001882 0.001223 5C 1f-2 -0.000225 -0.007000 -0.000631 0.002068 0.002039 0.000324 5C 1f+3 0.004025 0.008783 -0.000571 -0.002438 -0.001989 -0.000610 5C 1f-3 -0.001058 -0.009172 0.000262 0.007991 -0.002493 -0.001668 6C 1s 0.002794 -0.018368 -0.002524 -0.006819 0.006604 -0.009081 6C 2s 0.005415 -0.042292 -0.005398 -0.015487 0.014169 -0.019482 6C 3s -0.016618 0.147765 0.022880 -0.003819 -0.023420 0.018969 6C 4s -0.036889 -0.241141 -0.047656 0.308193 -0.107121 0.223753 6C 5s 0.651569 -0.511956 -0.904360 1.366671 0.633119 -1.280773 6C 1pz -0.003756 -0.032668 -0.036410 0.052299 -0.023622 -0.029774 6C 1px 0.037075 0.009697 -0.023761 0.011548 0.000102 0.038403 6C 1py -0.012792 0.026899 -0.005554 0.037355 -0.036820 0.028470 6C 2pz -0.022130 -0.060751 -0.041586 0.071196 -0.015970 -0.006629 6C 2px -0.044496 0.057703 0.080112 -0.056606 -0.160536 0.030015 6C 2py 0.054398 0.030308 -0.104032 0.105288 -0.028527 -0.021994 6C 3pz 0.031644 0.457910 -0.900711 -0.999295 0.605644 -1.005245 6C 3px 0.926544 0.700246 1.495534 -0.682499 -0.186773 0.486614 6C 3py -0.070539 -0.801017 0.918035 0.714836 -0.681250 1.373716 6C 1dz2 0.000789 0.007801 -0.002003 0.008532 -0.004108 -0.002140 6C 1dxz -0.003210 0.006556 -0.000160 0.003719 0.002730 0.004660 6C 1dyz 0.006838 0.008106 -0.003210 0.005059 0.000392 0.000753 6C 1dx2y2 -0.002351 -0.006563 0.001424 -0.000509 -0.004472 0.005932 6C 1dxy -0.008498 -0.005239 0.000281 0.002647 0.005866 -0.003131 6C 2dz2 -0.035909 0.062772 0.000778 -0.042797 -0.019991 -0.000647 6C 2dxz 0.006300 0.029308 0.031338 -0.019459 -0.002963 0.014734 6C 2dyz 0.019204 0.062286 -0.027289 0.021515 0.030957 -0.020951 6C 2dx2y2 0.052967 -0.057347 -0.035333 0.036659 0.047295 -0.014033 6C 2dxy 0.025220 0.004690 -0.017872 0.008231 -0.036143 -0.011079 6C 1f0 -0.000897 -0.002403 -0.002065 -0.000289 -0.002697 -0.000254 6C 1f+1 0.001836 -0.006629 0.002461 -0.000692 0.004041 0.002413 6C 1f-1 -0.000886 0.001010 0.001101 -0.002487 -0.001330 0.000695 6C 1f+2 -0.000614 0.001816 0.000619 0.004422 -0.002574 0.001124 6C 1f-2 0.001142 0.006886 -0.000281 -0.001649 0.002204 0.000314 6C 1f+3 0.002192 -0.009342 -0.001003 0.002309 -0.002176 -0.000591 6C 1f-3 0.001067 0.009010 0.000553 -0.008313 -0.001470 -0.001715 7C 1s 0.003128 0.019002 0.004404 0.008488 0.005381 -0.001024 7C 2s 0.007023 0.043629 0.009241 0.019122 0.011586 -0.002084 7C 3s -0.032456 -0.135335 -0.010469 -0.004140 -0.039651 -0.003988 7C 4s 0.059140 0.131321 -0.081607 -0.332450 0.037298 0.047225 7C 5s 0.590200 0.593470 0.680925 -1.118814 1.188292 -0.551733 7C 1pz 0.001252 0.009714 0.020780 0.035814 0.005159 0.023428 7C 1px -0.035352 0.039752 0.001833 0.015009 -0.004334 -0.021120 7C 1py 0.049276 0.031715 -0.009956 -0.051226 0.050977 -0.047913 7C 2pz -0.074808 0.041889 -0.034189 0.109870 -0.127026 0.138437 7C 2px -0.082718 0.053676 0.085413 0.017844 -0.001789 -0.183272 7C 2py 0.028405 0.066539 -0.019256 -0.053386 0.026688 -0.109844 7C 3pz 0.155617 -1.151084 -0.042058 0.968046 0.652489 0.110861 7C 3px 0.122995 0.800238 1.926161 -0.152702 0.174397 -2.039146 7C 3py 0.119585 -0.420270 0.805306 1.150121 0.344111 -0.540150 7C 1dz2 0.003978 -0.003843 0.001449 0.005095 -0.004798 0.004375 7C 1dxz -0.005532 -0.003027 0.003285 -0.001381 0.007026 -0.006105 7C 1dyz -0.004521 0.003981 -0.000933 0.004387 0.000572 0.001479 7C 1dx2y2 -0.004491 0.010865 0.002123 0.007716 -0.000253 0.003951 7C 1dxy 0.000847 0.009281 -0.000404 0.002900 -0.003990 -0.005660 7C 2dz2 -0.044699 0.005738 -0.003363 0.004340 -0.017119 -0.021672 7C 2dxz 0.008705 -0.026336 -0.024855 0.013241 -0.048908 0.057537 7C 2dyz -0.010068 0.050617 -0.019818 0.022201 -0.035517 0.026962 7C 2dx2y2 0.033841 0.043874 0.006330 -0.046896 0.035845 -0.000244 7C 2dxy 0.001776 0.064868 0.011149 -0.001524 -0.000498 0.048566 7C 1f0 0.002134 0.005796 -0.000180 -0.002160 -0.002275 -0.000193 7C 1f+1 -0.000065 0.006829 -0.000760 -0.006665 0.004628 0.001300 7C 1f-1 -0.000153 0.003348 -0.000101 0.001694 0.000340 0.002698 7C 1f+2 -0.000585 -0.008000 -0.000285 0.003441 -0.000059 0.000776 7C 1f-2 -0.000819 -0.000478 0.001961 0.004254 0.000667 -0.001711 7C 1f+3 0.002776 -0.000114 0.001797 -0.003567 0.000200 -0.000905 7C 1f-3 0.000300 0.008071 0.001920 0.000710 -0.001351 0.002914 8C 1s 0.002343 0.002264 -0.002888 0.006391 0.000540 -0.000059 8C 2s 0.004605 0.004604 -0.006414 0.013554 0.000612 0.000391 8C 3s 0.003306 -0.003108 0.010426 0.007507 0.007793 -0.008743 8C 4s -0.081086 -0.069165 0.027487 -0.271910 -0.045040 0.026251 8C 5s -0.122029 -0.248749 0.820497 1.384295 -0.712843 1.634199 8C 1pz -0.008597 0.036446 -0.015983 -0.019561 0.004664 -0.001862 8C 1px 0.045306 0.019620 0.031462 0.012235 0.003607 0.026227 8C 1py -0.011299 -0.048961 0.029607 -0.056515 0.007471 0.004806 8C 2pz -0.074152 0.019885 -0.008260 0.029813 -0.004084 -0.006887 8C 2px 0.074123 0.039782 0.026198 0.020745 -0.057750 0.062670 8C 2py 0.004839 -0.022947 -0.002885 -0.022446 0.000835 0.009384 8C 3pz 0.035314 0.245981 0.590096 0.326217 0.199324 0.149886 8C 3px -0.784722 -0.098000 -1.380984 -0.171518 -0.232572 -1.127306 8C 3py -0.599395 -0.332167 0.209780 0.456516 -0.428606 0.473140 8C 1dz2 -0.001672 0.000061 -0.002542 0.000830 -0.004637 -0.001024 8C 1dxz -0.002229 -0.000339 0.005065 0.004963 0.005562 0.001368 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35O 1py -0.032786 0.022331 0.026723 -0.036510 0.037758 -0.007226 35O 2pz 0.000289 0.010772 0.015938 0.009660 0.014581 -0.056391 35O 2px -0.032358 0.036971 -0.007287 0.037272 -0.020300 -0.031422 35O 2py -0.029851 0.032374 0.039254 -0.017812 0.011703 -0.036058 35O 3pz 0.202376 -0.097823 0.065645 0.148333 -0.127641 -0.072758 35O 3px 0.030994 -0.214274 0.120369 0.436183 -0.208417 -0.112194 35O 3py -0.164452 -0.169953 0.100291 0.052053 0.179680 0.052435 35O 1dz2 0.001319 0.001192 0.000850 0.001918 -0.000511 -0.001665 35O 1dxz 0.000908 0.000207 0.000102 0.000610 -0.000682 0.000182 35O 1dyz 0.000483 -0.000450 0.000377 0.000134 0.000744 0.000699 35O 1dx2y2 -0.000187 -0.000675 -0.000619 0.000689 -0.002429 0.000126 35O 1dxy 0.000054 -0.001240 0.000417 -0.001450 -0.000194 0.001520 35O 2dz2 0.001108 0.013437 0.006047 0.001281 0.004146 0.010456 35O 2dxz 0.000582 -0.000100 0.002238 0.001360 -0.009897 -0.007011 35O 2dyz 0.003719 0.004400 0.001051 -0.000418 -0.010193 -0.002191 35O 2dx2y2 -0.001974 -0.009932 0.002004 0.007301 -0.009740 -0.011159 35O 2dxy -0.018634 -0.006647 0.011080 0.008541 -0.003886 -0.006487 35O 1f0 -0.000044 -0.000164 -0.000150 -0.000083 0.000415 0.000068 35O 1f+1 0.000855 0.000737 -0.000174 0.000223 0.000213 0.000611 35O 1f-1 0.000823 -0.000004 -0.000308 0.000473 0.000172 0.000627 35O 1f+2 0.000212 0.000097 0.000375 0.000235 -0.000690 -0.000662 35O 1f-2 0.000380 0.000434 -0.000102 0.000554 -0.000579 0.000189 35O 1f+3 0.000026 0.000556 0.000026 -0.000273 0.001147 0.000343 35O 1f-3 0.000813 0.000576 -0.000360 -0.001040 0.000843 0.000519 150 151 152 153 154 155 0.29678 0.30178 0.30421 0.30708 0.31127 0.32796 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000006 0.000202 -0.000300 0.000125 0.000679 -0.000143 0Cu 2s -0.001479 -0.000686 0.001143 -0.001309 -0.002035 0.000750 0Cu 3s -0.002615 0.001499 -0.002017 -0.000593 0.005501 -0.000605 0Cu 4s 0.017675 0.002911 -0.005518 0.012011 0.005794 -0.005271 0Cu 5s 0.078888 -0.006423 0.069142 -0.012810 0.180655 0.133073 0Cu 6s 2.514482 -0.320402 0.112221 1.819466 -0.737540 -0.062840 0Cu 1pz -0.012005 0.030683 -0.000220 0.010311 -0.005379 0.015601 0Cu 1px 0.000646 0.004339 0.001446 0.013586 -0.000266 0.004766 0Cu 1py 0.018785 0.018905 -0.002867 -0.023099 0.002891 0.004207 0Cu 2pz 0.033743 -0.087584 0.001249 -0.029187 0.014488 -0.045226 0Cu 2px -0.001614 -0.012612 -0.003814 -0.038571 0.001458 -0.013743 0Cu 2py -0.053707 -0.053350 0.007792 0.065900 -0.009700 -0.011545 0Cu 3pz 0.012205 -0.017146 -0.007419 -0.008406 0.011796 -0.000715 0Cu 3px -0.002521 -0.000186 -0.004291 -0.009793 -0.007595 -0.001096 0Cu 3py -0.008396 -0.017223 0.005393 0.014648 0.014466 -0.007074 0Cu 1dz2 0.004753 -0.025426 -0.014738 -0.030989 -0.000491 0.035053 0Cu 1dxz -0.002655 0.046157 0.039884 0.038732 0.001339 -0.036795 0Cu 1dyz -0.029226 0.001820 -0.006845 0.004458 0.013799 -0.020554 0Cu 1dx2y2 -0.045742 0.004600 0.016491 0.001931 0.018223 -0.008400 0Cu 1dxy 0.070643 0.036273 0.006009 0.003965 -0.041152 -0.007141 0Cu 2dz2 0.002777 -0.009858 -0.004856 -0.014903 -0.000290 0.017083 0Cu 2dxz -0.003904 0.017597 0.020596 0.016451 0.001834 -0.016749 0Cu 2dyz -0.013287 0.000023 -0.006765 -0.000043 0.006713 -0.012717 0Cu 2dx2y2 -0.015988 -0.000395 0.009231 0.003189 0.005296 -0.005410 0Cu 2dxy 0.026820 0.017476 0.001859 0.002207 -0.018098 -0.004451 0Cu 3dz2 -0.002898 -0.021678 -0.013007 -0.002694 -0.003002 0.002337 0Cu 3dxz 0.018439 0.039541 -0.008501 0.017100 -0.012047 -0.011356 0Cu 3dyz -0.009229 0.005097 0.027982 0.016245 -0.002335 0.024183 0Cu 3dx2y2 -0.044885 0.019978 -0.006377 -0.014189 0.027024 0.011200 0Cu 3dxy 0.060432 0.001144 0.008239 -0.001531 -0.011119 0.009670 0Cu 4pz -0.203723 0.381757 -0.003040 0.226018 -0.177522 0.188475 0Cu 4px -0.154142 0.019464 0.015662 0.110523 0.073842 0.052631 0Cu 4py 0.080383 0.387109 -0.080211 -0.395053 -0.034336 0.120554 0Cu 4dz2 -0.170553 0.291352 0.005191 0.269064 -0.099906 -1.576105 0Cu 4dxz -0.558115 -0.474887 -0.522457 -0.506670 0.129715 1.067323 0Cu 4dyz 0.309136 0.358530 -1.318269 0.117008 -0.300937 -2.084685 0Cu 4dx2y2 1.269891 -0.058049 -0.375422 0.578061 -0.469250 -0.091346 0Cu 4dxy -0.553013 0.037105 -0.450354 -0.056512 1.285163 -0.837681 0Cu 1f0 -0.000900 -0.000686 -0.000108 0.000136 -0.000178 -0.000059 0Cu 1f+1 0.000697 -0.001790 0.000754 -0.000295 -0.000188 -0.000598 0Cu 1f-1 -0.000388 -0.002140 0.000284 0.000296 -0.000510 -0.000644 0Cu 1f+2 -0.000281 0.002083 -0.000478 0.001261 -0.000177 0.000941 0Cu 1f-2 -0.001161 -0.000400 -0.000129 0.001589 -0.000778 0.000061 0Cu 1f+3 0.001592 -0.000305 0.000083 -0.001348 0.000508 -0.000634 0Cu 1f-3 -0.000800 -0.001092 -0.000140 0.001300 -0.000941 -0.000088 1Cu 1s -0.000002 -0.000128 -0.000311 -0.000164 0.000663 -0.000051 1Cu 2s 0.001528 0.000398 0.001270 0.001383 -0.001974 0.000438 1Cu 3s 0.002591 -0.001019 -0.001944 0.000195 0.005402 0.000078 1Cu 4s -0.018055 -0.001476 -0.006717 -0.011844 0.005513 -0.003970 1Cu 5s -0.064326 -0.002365 0.067145 -0.007063 0.183580 0.121915 1Cu 6s -2.544360 0.291026 -0.019884 -1.770505 -0.782587 -0.104405 1Cu 1pz -0.011714 0.029656 0.007290 0.009612 0.005875 -0.015477 1Cu 1px 0.000598 0.004342 0.000842 0.013552 0.001027 -0.004826 1Cu 1py 0.018549 0.018146 0.004110 -0.023106 -0.005096 -0.003917 1Cu 2pz 0.032929 -0.084540 -0.021382 -0.027204 -0.015862 0.044891 1Cu 2px -0.001486 -0.012579 -0.002731 -0.038404 -0.003610 0.013944 1Cu 2py -0.053024 -0.051237 -0.011227 0.065803 0.015976 0.010753 1Cu 3pz 0.011894 -0.017973 0.002941 -0.008018 -0.012544 0.000317 1Cu 3px -0.002403 -0.000663 0.003127 -0.010527 0.006945 0.000785 1Cu 3py -0.008389 -0.016322 -0.007196 0.015908 -0.012995 0.006505 1Cu 1dz2 -0.005077 0.028670 -0.008433 0.032287 0.001658 0.033073 1Cu 1dxz 0.003081 -0.053845 0.027620 -0.041659 -0.000103 -0.032517 1Cu 1dyz 0.029638 -0.000232 -0.007845 -0.004755 0.013500 -0.018092 1Cu 1dx2y2 0.046403 -0.007580 0.015002 -0.004343 0.017668 -0.005604 1Cu 1dxy -0.071553 -0.038020 -0.001632 -0.001500 -0.039146 -0.008864 1Cu 2dz2 -0.002928 0.011068 -0.002409 0.015348 0.000837 0.016081 1Cu 2dxz 0.004150 -0.021613 0.015761 -0.018061 0.000937 -0.015091 1Cu 2dyz 0.013485 0.001339 -0.007082 0.000279 0.006659 -0.011993 1Cu 2dx2y2 0.016219 -0.001391 0.008746 -0.004267 0.004930 -0.004142 1Cu 2dxy -0.027224 -0.018065 -0.001928 -0.001018 -0.017418 -0.005762 1Cu 3dz2 0.002888 0.023550 -0.007836 0.003708 -0.003683 0.002072 1Cu 3dxz -0.018855 -0.037675 -0.017609 -0.015379 -0.010360 -0.007748 1Cu 3dyz 0.009422 -0.010012 0.026903 -0.019249 -0.003164 0.027518 1Cu 3dx2y2 0.045618 -0.017883 -0.008568 0.013293 0.027668 0.012214 1Cu 3dxy -0.060554 -0.002973 0.008672 0.001314 -0.008857 0.013348 1Cu 4pz -0.196598 0.366695 0.100756 0.209142 0.195704 -0.173974 1Cu 4px -0.154382 0.017758 0.001219 0.114596 -0.060266 -0.048820 1Cu 4py 0.076484 0.370165 0.113514 -0.402971 0.003140 -0.107246 1Cu 4dz2 0.170033 -0.311601 -0.057157 -0.266802 -0.090536 -1.426749 1Cu 4dxz 0.558774 0.586755 -0.380713 0.535576 0.110307 0.970223 1Cu 4dyz -0.327561 -0.128103 -1.366897 0.014599 -0.212503 -1.791902 1Cu 4dx2y2 -1.288724 0.124104 -0.398135 -0.516417 -0.467163 -0.089804 1Cu 4dxy 0.571623 0.074679 -0.434751 0.008987 1.302151 -0.721202 1Cu 1f0 -0.000900 -0.000693 0.000002 0.000117 0.000221 0.000064 1Cu 1f+1 0.000689 -0.001593 -0.001134 -0.000222 0.000188 0.000598 1Cu 1f-1 -0.000377 -0.002010 -0.000663 0.000293 0.000579 0.000674 1Cu 1f+2 -0.000267 0.001908 0.000988 0.001174 0.000228 -0.000964 1Cu 1f-2 -0.001131 -0.000410 0.000203 0.001514 0.000885 -0.000159 1Cu 1f+3 0.001575 -0.000268 -0.000266 -0.001295 -0.000628 0.000668 1Cu 1f-3 -0.000781 -0.001088 0.000068 0.001228 0.001053 0.000100 2C 1s -0.003362 -0.005469 0.010091 0.003900 0.002486 0.012712 2C 2s -0.006239 -0.012276 0.021988 0.008514 0.005415 0.028004 2C 3s -0.015076 0.023222 -0.015750 -0.006315 -0.002150 -0.025083 2C 4s 0.202458 0.094770 -0.312254 -0.134314 -0.070113 -0.362363 2C 5s -0.062069 -3.825587 2.222521 1.782150 -0.149842 2.952594 2C 1pz 0.004016 -0.001598 -0.052611 -0.025257 0.000325 -0.063656 2C 1px 0.018612 -0.004264 -0.016780 0.007036 0.009713 0.000006 2C 1py -0.006428 0.020043 -0.046140 0.003278 0.007532 -0.032083 2C 2pz -0.015982 -0.086836 -0.033310 -0.006420 -0.012288 -0.033245 2C 2px 0.008005 -0.018023 -0.030168 0.030742 0.081123 -0.003552 2C 2py -0.012056 -0.050801 -0.019959 -0.030835 0.027693 0.009681 2C 3pz -0.112096 -0.942124 -0.049186 0.953401 0.235246 0.779796 2C 3px -0.034634 -0.432673 0.680264 0.228595 -0.817545 -0.818651 2C 3py 0.620417 -0.462654 0.880895 -0.306963 -0.116388 0.632925 2C 1dz2 0.002662 -0.003104 0.001602 -0.001355 -0.004711 -0.004906 2C 1dxz -0.003044 -0.001800 -0.008464 0.001083 0.005215 0.001188 2C 1dyz 0.000117 0.000979 0.001676 -0.001202 -0.000554 0.002363 2C 1dx2y2 0.004344 0.001527 0.001221 -0.002924 0.001086 0.003253 2C 1dxy -0.001025 0.001092 -0.000223 -0.004817 0.004616 0.003532 2C 2dz2 0.024489 -0.018934 0.053228 -0.031728 -0.017757 0.032979 2C 2dxz 0.028655 -0.011908 0.013483 -0.017574 0.030342 0.045195 2C 2dyz -0.041834 0.001154 0.024248 0.034434 0.003791 0.028591 2C 2dx2y2 0.004057 -0.002541 -0.024786 -0.004934 0.003223 -0.031047 2C 2dxy -0.003194 0.004209 -0.031000 0.032353 0.017710 0.016032 2C 1f0 0.000667 -0.001205 0.001968 -0.003209 -0.000552 -0.000964 2C 1f+1 -0.001135 -0.000270 -0.001112 0.003818 0.000648 0.001759 2C 1f-1 0.002146 0.001013 0.000410 -0.001432 -0.000931 0.001105 2C 1f+2 0.004526 -0.001153 0.000132 -0.002976 -0.000323 0.000753 2C 1f-2 0.002706 -0.000291 -0.001453 -0.001731 0.000143 -0.002529 2C 1f+3 -0.001818 0.000052 0.003790 -0.001611 0.001735 0.002223 2C 1f-3 -0.002488 0.000233 -0.002852 0.003462 -0.000700 -0.003468 3C 1s 0.002860 -0.003334 -0.011821 -0.004352 0.004119 -0.013103 3C 2s 0.006335 -0.006499 -0.025784 -0.009610 0.008386 -0.028934 3C 3s -0.011898 -0.009098 0.021504 0.013190 0.012451 0.029260 3C 4s -0.033287 0.178202 0.344428 0.114302 -0.221256 0.356713 3C 5s 1.081122 -0.731772 -2.787450 -3.763860 0.632964 -3.362273 3C 1pz -0.012517 -0.014187 0.045601 0.010190 0.007385 0.027788 3C 1px 0.009352 -0.000691 0.016855 0.011065 -0.009798 0.035650 3C 1py 0.001647 -0.016428 -0.054377 0.013160 -0.004401 -0.061111 3C 2pz 0.017821 0.006831 0.026008 -0.053741 0.022366 -0.037665 3C 2px 0.026902 0.016052 -0.052435 -0.025261 -0.033391 0.053288 3C 2py -0.066667 0.019498 -0.022758 0.064434 -0.013719 -0.021826 3C 3pz 0.018952 0.801051 -0.855515 -0.484230 -0.225757 -0.651485 3C 3px 0.479719 -0.082913 0.185110 0.364498 1.227234 -0.948237 3C 3py -0.026457 0.584369 0.420649 1.244203 0.218066 0.481318 3C 1dz2 0.000203 -0.005468 0.002336 -0.000133 0.000958 -0.000069 3C 1dxz -0.001871 -0.003589 -0.000833 -0.001996 -0.002884 0.002923 3C 1dyz -0.002060 -0.001337 0.000711 -0.003770 -0.003532 0.004105 3C 1dx2y2 -0.004927 0.002697 -0.005874 0.000750 -0.002209 -0.001971 3C 1dxy 0.003308 -0.002292 0.004279 0.004677 0.008417 -0.003093 3C 2dz2 -0.016238 -0.018302 0.005639 0.002608 0.020568 0.000355 3C 2dxz -0.001457 0.002583 -0.033121 -0.010656 -0.019192 -0.023308 3C 2dyz -0.002790 0.059007 0.009260 -0.010137 -0.006527 0.028578 3C 2dx2y2 -0.021521 -0.049400 0.045740 -0.004152 -0.026471 0.066140 3C 2dxy 0.005425 0.001697 0.048253 0.013264 0.030077 0.011759 3C 1f0 0.000362 -0.003483 0.002046 -0.001212 -0.000890 0.001335 3C 1f+1 -0.001232 -0.004321 0.003950 0.000197 -0.001448 0.004148 3C 1f-1 0.000484 0.004278 0.000282 -0.000642 -0.000357 0.000951 3C 1f+2 0.000310 -0.003250 -0.001648 -0.000726 0.001890 -0.000906 3C 1f-2 0.000609 0.004192 0.000962 -0.001017 0.000644 -0.000056 3C 1f+3 0.000386 -0.000435 0.000439 -0.000588 -0.003255 0.000190 3C 1f-3 -0.001668 0.002815 0.001051 -0.001310 -0.001275 0.001714 4C 1s -0.003933 0.002101 -0.014321 -0.014713 0.001179 -0.009168 4C 2s -0.008525 0.002963 -0.032589 -0.032230 0.002069 -0.020871 4C 3s 0.022795 0.088460 0.045497 0.049088 0.015762 0.005604 4C 4s -0.072595 -0.749804 0.214703 0.311697 -0.171722 0.269047 4C 5s -0.428729 2.108704 0.805128 -1.159213 0.471861 1.165107 4C 1pz -0.007939 0.028683 -0.015827 0.052938 0.013271 -0.003710 4C 1px 0.020832 0.009331 0.016053 0.049647 0.005785 -0.058324 4C 1py 0.024579 -0.033109 0.016630 -0.032423 -0.006890 -0.038515 4C 2pz -0.059101 -0.032065 0.128399 0.139767 -0.070579 0.036672 4C 2px -0.204589 0.041235 -0.189276 0.023776 0.280636 0.185867 4C 2py 0.056049 -0.155450 0.027498 -0.214886 0.021587 0.038566 4C 3pz 0.979211 -2.537881 2.032101 0.656152 -0.530020 1.593641 4C 3px -0.446871 -0.260879 -1.303756 -0.378350 1.520785 2.188257 4C 3py -0.462549 -1.262579 0.399806 1.392195 0.356274 1.737972 4C 1dz2 -0.005997 0.002081 -0.001224 0.000209 0.003920 -0.000395 4C 1dxz -0.001219 0.001196 0.008482 0.001645 -0.003385 0.003698 4C 1dyz 0.002304 -0.003810 -0.011358 -0.000717 -0.001175 -0.012230 4C 1dx2y2 -0.000338 0.001379 -0.006936 0.000048 -0.001751 -0.004784 4C 1dxy 0.001127 -0.000170 -0.004701 -0.001320 -0.006202 -0.005852 4C 2dz2 0.025822 0.046428 0.010784 0.042020 -0.043411 -0.073119 4C 2dxz -0.050052 0.065783 -0.070337 0.003451 0.072136 0.014531 4C 2dyz 0.045706 0.004045 -0.024424 -0.025716 -0.005494 -0.031050 4C 2dx2y2 -0.037669 -0.074974 0.026117 0.000447 0.005319 0.064437 4C 2dxy -0.037637 -0.033015 -0.040812 -0.029876 0.033321 0.073511 4C 1f0 -0.002330 0.002280 -0.000329 0.003361 0.000675 -0.001355 4C 1f+1 -0.002696 0.004273 -0.000323 -0.000575 0.002882 -0.002805 4C 1f-1 0.000417 -0.004033 0.003339 0.002959 -0.001708 -0.000375 4C 1f+2 -0.000394 -0.001134 0.001666 0.001851 -0.003412 0.000980 4C 1f-2 -0.002379 -0.000526 -0.003639 0.001274 0.002449 0.003887 4C 1f+3 0.000780 -0.002164 0.000984 0.000134 -0.002781 0.002266 4C 1f-3 0.002915 0.004677 -0.000381 -0.000062 -0.001460 -0.005389 5C 1s 0.006687 0.003602 0.015214 0.005697 0.001351 0.013005 5C 2s 0.015684 0.007803 0.034370 0.011177 0.002364 0.028988 5C 3s -0.091701 -0.006712 -0.031152 0.046657 0.010102 0.006639 5C 4s 0.403922 -0.200177 -0.368205 -0.593086 -0.151819 -0.528102 5C 5s -0.366967 0.310103 -0.646617 2.416647 0.497063 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0.541206 1.052156 7C 1pz -0.008437 0.024032 0.027100 0.051787 -0.010900 0.004626 7C 1px 0.020328 0.013403 -0.010153 0.051314 -0.003252 0.058997 7C 1py 0.024455 -0.028097 -0.027686 -0.030951 0.004954 0.033537 7C 2pz -0.056968 -0.004974 -0.117144 0.146948 0.080925 -0.032072 7C 2px -0.204961 -0.006488 0.188841 0.026563 -0.263312 -0.159136 7C 2py 0.057769 -0.146186 -0.083988 -0.206842 -0.028475 -0.039813 7C 3pz 0.962100 -2.120016 -2.403884 0.829500 0.550442 -1.748351 7C 3px -0.450460 -0.525457 1.077433 -0.395988 -1.455224 -2.063657 7C 3py -0.480275 -1.186911 -0.519764 1.453618 -0.246948 -1.763450 7C 1dz2 0.006089 -0.001675 -0.001624 -0.000325 0.003859 -0.000640 7C 1dxz 0.001194 -0.002924 0.007746 -0.002159 -0.003239 0.004101 7C 1dyz -0.002334 0.005813 -0.010273 0.001816 -0.001195 -0.012277 7C 1dx2y2 0.000379 -0.000024 -0.006952 0.000852 -0.001600 -0.004536 7C 1dxy -0.001200 0.000918 -0.004769 0.002196 -0.005753 -0.005290 7C 2dz2 -0.025110 -0.049302 -0.004193 -0.038468 -0.041567 -0.066879 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3.967630 0.840953 -3.211877 8C 1pz -0.012588 -0.005505 -0.045770 0.014797 -0.006117 -0.025425 8C 1px 0.009654 0.002236 -0.014587 0.011950 0.010592 -0.032323 8C 1py 0.001904 -0.026313 0.051200 0.007890 0.004682 0.056815 8C 2pz 0.017716 0.012592 -0.027982 -0.049638 -0.026018 0.039335 8C 2px 0.027552 0.006151 0.055411 -0.031915 0.029599 -0.053618 8C 2py -0.066707 0.014407 0.034384 0.060376 0.018577 0.020306 8C 3pz 0.019798 0.634786 0.958572 -0.563567 0.160018 0.588010 8C 3px 0.455104 -0.058336 -0.214057 0.436468 -1.178580 0.949302 8C 3py -0.025723 0.630128 -0.168987 1.288761 -0.148058 -0.417334 8C 1dz2 -0.000139 0.005013 0.003388 -0.000215 0.000771 -0.000467 8C 1dxz 0.001773 0.003519 0.000028 0.002264 -0.002734 0.003192 8C 1dyz 0.001991 0.001134 0.001309 0.003919 -0.003218 0.004385 8C 1dx2y2 0.004892 -0.001599 -0.006509 -0.000077 -0.002176 -0.001502 8C 1dxy -0.003080 0.001510 0.004376 -0.005571 0.007900 -0.003555 8C 2dz2 0.016636 0.016917 0.009459 -0.003896 0.018602 -0.000265 8C 2dxz 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-0.000531 -0.000303 -0.000053 -0.000823 0.000555 30O 1f-3 0.002140 -0.000435 0.000323 -0.000322 0.000967 -0.001315 31O 1s -0.010234 0.003060 -0.002002 0.004637 0.003116 -0.002656 31O 2s -0.026395 0.007973 -0.003940 0.010408 0.009382 -0.006508 31O 3s 0.061909 -0.020363 -0.008058 -0.003457 -0.039815 0.006002 31O 4s -0.053102 0.020116 0.106328 -0.106840 0.134587 0.022349 31O 5s 1.651916 -0.305729 -0.508360 0.338563 -1.563709 0.881115 31O 1pz -0.011940 -0.036617 0.016133 0.037385 -0.037452 0.053005 31O 1px -0.038826 0.021111 -0.037561 0.045623 0.005489 -0.022404 31O 1py 0.024922 -0.009044 -0.004599 -0.068182 0.042013 -0.044223 31O 2pz 0.028019 -0.044097 0.004913 0.029461 -0.061277 0.078217 31O 2px -0.069455 0.017754 -0.010719 0.021930 0.039655 -0.040765 31O 2py -0.019118 -0.026627 -0.009272 -0.036336 0.053265 -0.069317 31O 3pz 0.116282 -0.106809 0.052711 0.146403 -0.275379 0.511563 31O 3px -0.542215 0.203967 -0.172271 0.289924 0.336927 -0.646434 31O 3py -0.093907 0.239196 -0.009270 -0.409119 0.411802 -0.482216 31O 1dz2 0.000549 -0.000000 0.000365 -0.002180 0.000527 -0.000520 31O 1dxz -0.002205 -0.002944 -0.000476 0.000003 0.001256 0.001463 31O 1dyz 0.000956 0.000199 -0.000178 -0.001855 0.000306 -0.000086 31O 1dx2y2 0.000771 -0.000700 -0.000590 0.000284 0.000397 0.000469 31O 1dxy 0.000844 -0.000686 -0.001004 -0.000322 0.000592 0.000399 31O 2dz2 -0.008373 -0.005981 0.003175 -0.005654 0.004686 -0.012259 31O 2dxz -0.031144 -0.006344 0.012730 -0.007597 0.024174 -0.023702 31O 2dyz -0.018191 0.008333 -0.003462 -0.006112 0.017998 -0.017003 31O 2dx2y2 0.003001 -0.007193 0.001518 0.003381 -0.008829 0.009520 31O 2dxy 0.030841 -0.010045 -0.010075 0.006844 -0.027431 0.024597 31O 1f0 -0.001445 -0.000119 -0.000091 -0.000597 0.001140 -0.001279 31O 1f+1 -0.000137 0.000682 0.000468 0.000324 0.000297 -0.000370 31O 1f-1 0.000410 0.000185 -0.000135 -0.000030 0.000052 -0.001086 31O 1f+2 0.001421 0.000641 -0.000690 -0.000633 0.000159 0.000258 31O 1f-2 0.001918 -0.000831 -0.000100 0.000274 -0.002055 0.002109 31O 1f+3 -0.000783 -0.000561 0.000222 -0.000120 0.000827 -0.000566 31O 1f-3 0.002113 -0.000372 -0.000438 -0.000215 -0.000984 0.001493 32O 1s -0.003139 0.000313 -0.000269 -0.001681 0.002762 -0.001640 32O 2s -0.007550 0.000610 -0.000553 -0.003797 0.007242 -0.003507 32O 3s 0.007209 0.001504 -0.000959 -0.000621 -0.023588 -0.004189 32O 4s 0.003761 -0.015476 0.006969 0.028490 0.017541 0.049038 32O 5s 0.460725 0.045230 0.026740 0.148488 0.009883 0.052653 32O 1pz -0.020399 -0.002891 -0.008915 -0.016365 -0.011515 0.037315 32O 1px 0.057881 -0.010150 -0.001771 0.039569 0.026493 0.018353 32O 1py 0.015272 0.002071 0.002844 0.024982 0.094071 0.012881 32O 2pz -0.012588 -0.007482 0.016267 -0.014491 -0.020592 0.052358 32O 2px 0.042822 -0.009740 0.008974 0.031560 0.040932 0.023437 32O 2py 0.026061 -0.000315 0.003817 0.048196 0.122776 0.028329 32O 3pz -0.076563 0.191525 0.039727 0.006047 0.060616 0.114252 32O 3px 0.149478 0.047415 -0.008335 0.138981 -0.149514 -0.030357 32O 3py 0.209548 0.021278 0.026029 -0.021480 0.170496 0.036240 32O 1dz2 -0.000893 -0.000360 -0.003479 -0.000333 -0.001487 -0.000722 32O 1dxz -0.000985 0.000192 0.003297 -0.000817 -0.001134 -0.002880 32O 1dyz 0.000147 -0.001887 -0.004576 -0.000122 0.000885 -0.002600 32O 1dx2y2 0.000088 0.000228 0.001347 -0.000556 0.000493 -0.001017 32O 1dxy -0.000551 -0.000506 -0.001574 -0.000662 -0.001746 -0.000372 32O 2dz2 0.007718 0.000223 -0.001124 0.006188 0.003027 0.011751 32O 2dxz 0.001164 -0.000786 0.001501 -0.003765 0.005928 -0.016551 32O 2dyz 0.002747 0.007178 -0.001621 0.009471 0.004870 0.004463 32O 2dx2y2 0.004998 -0.000866 0.000644 0.004046 0.000553 -0.008611 32O 2dxy -0.012752 0.006823 -0.000613 -0.015600 -0.013939 -0.005345 32O 1f0 0.001159 0.000031 0.000081 0.000708 0.000716 0.000925 32O 1f+1 -0.000533 -0.000229 -0.000086 -0.000330 -0.000470 -0.000053 32O 1f-1 0.002497 0.000121 0.000108 0.001808 0.001985 0.001444 32O 1f+2 -0.001088 0.000500 -0.000007 -0.000604 -0.000647 -0.000635 32O 1f-2 0.001190 -0.000670 -0.000014 0.000809 0.001099 -0.000238 32O 1f+3 -0.000599 -0.000079 -0.000053 -0.000570 -0.000994 0.000023 32O 1f-3 -0.001012 0.000019 -0.000107 0.000155 -0.001179 0.000161 33O 1s -0.002823 0.009984 0.009047 -0.004899 -0.004315 0.004856 33O 2s -0.007512 0.024808 0.023280 -0.012762 -0.011511 0.009812 33O 3s 0.020500 -0.046768 -0.052611 0.032612 0.030972 0.016590 33O 4s -0.032680 -0.018770 0.030965 -0.035126 -0.060960 -0.233484 33O 5s 0.593646 -0.902968 -1.425341 0.508192 1.100413 0.938650 33O 1pz 0.013727 0.074644 -0.049884 -0.006349 0.027998 0.002651 33O 1px 0.021686 0.035772 0.046548 -0.027289 0.002459 0.039474 33O 1py 0.005123 0.057834 -0.037368 0.024968 0.024153 0.009221 33O 2pz 0.045208 0.027592 -0.076194 -0.000968 0.049700 0.000014 33O 2px -0.006296 0.043735 0.079300 -0.040593 -0.040020 0.014638 33O 2py 0.000678 0.033334 -0.047687 0.023512 0.031001 0.006071 33O 3pz -0.075742 0.244527 -0.481279 0.053882 0.242060 -0.018284 33O 3px -0.026697 0.423310 0.574019 -0.151924 -0.291312 0.255310 33O 3py 0.026869 0.288771 -0.039937 0.002556 0.030931 -0.002109 33O 1dz2 0.000156 0.001397 0.000009 -0.000807 -0.000760 0.001720 33O 1dxz 0.001070 0.000056 -0.000971 0.000527 -0.000044 -0.000550 33O 1dyz 0.001053 0.001905 -0.000620 0.000774 -0.000920 0.001521 33O 1dx2y2 0.001699 -0.000240 -0.000297 -0.002256 -0.000927 0.000637 33O 1dxy -0.001156 0.002202 0.000583 0.001356 0.000685 -0.001544 33O 2dz2 0.004756 -0.005608 0.000473 -0.005902 0.004854 0.005395 33O 2dxz -0.001622 0.011622 0.033380 -0.005541 -0.022601 -0.011625 33O 2dyz -0.000992 0.000653 -0.005750 0.002916 -0.002168 -0.000266 33O 2dx2y2 0.018437 -0.008773 -0.018259 -0.002288 0.020223 0.004267 33O 2dxy -0.004526 0.008567 0.000432 0.000788 -0.002589 -0.009623 33O 1f0 0.000106 0.000895 0.000714 -0.000179 -0.001107 0.000388 33O 1f+1 -0.000676 0.000211 0.001524 0.000132 -0.000950 -0.000484 33O 1f-1 -0.000302 0.001154 -0.000611 0.000797 -0.000263 -0.000275 33O 1f+2 0.000024 -0.001385 -0.001779 0.000202 0.001240 0.000546 33O 1f-2 0.000309 -0.000111 0.000565 -0.000261 -0.000550 0.000205 33O 1f+3 0.000872 -0.000804 -0.000655 -0.000439 0.000795 0.000052 33O 1f-3 -0.000041 0.000578 0.000270 -0.000510 -0.000775 -0.000408 34O 1s -0.000471 0.001841 -0.008988 0.014673 -0.001209 -0.002520 34O 2s 0.000213 0.004904 -0.022468 0.037676 -0.004651 -0.004723 34O 3s -0.020898 -0.014503 0.040962 -0.087835 0.030421 -0.016261 34O 4s 0.116657 0.026679 0.028069 0.062994 -0.145192 0.156065 34O 5s -0.538222 -0.208236 1.088570 -1.857475 1.402781 -0.503578 34O 1pz -0.043272 -0.016964 0.034519 0.029401 0.034786 0.003728 34O 1px 0.003922 -0.027879 0.073795 -0.002528 0.011481 0.033370 34O 1py 0.072841 -0.029320 -0.030324 -0.028349 -0.033373 0.025149 34O 2pz -0.029048 -0.022313 0.036330 0.012016 0.027761 0.006794 34O 2px -0.016019 -0.020287 0.109813 -0.067559 0.065162 0.023464 34O 2py 0.048791 -0.036878 -0.036068 -0.000635 -0.026759 0.007132 34O 3pz -0.124765 0.047799 0.004101 0.306955 0.035050 -0.030288 34O 3px 0.159140 -0.149290 0.710175 -0.366870 0.407133 0.381670 34O 3py 0.241566 -0.002141 -0.130043 -0.222593 -0.225710 0.029755 34O 1dz2 0.000007 -0.002953 0.000995 -0.000673 -0.001030 0.000549 34O 1dxz 0.001219 0.001203 0.000024 -0.000214 0.000481 0.000301 34O 1dyz 0.002296 0.000783 -0.000200 -0.001571 -0.000192 -0.000135 34O 1dx2y2 0.001371 -0.000041 -0.000595 0.000594 -0.000538 -0.000313 34O 1dxy 0.000656 0.000992 0.000338 -0.001323 0.000604 0.001657 34O 2dz2 -0.005311 -0.012458 -0.017825 0.011334 -0.018484 0.007151 34O 2dxz 0.005379 -0.001855 -0.006271 0.003687 -0.002502 0.000477 34O 2dyz 0.003727 0.004681 -0.002999 -0.004394 0.003241 -0.010142 34O 2dx2y2 -0.001232 -0.005583 0.026462 -0.023550 0.032663 0.004098 34O 2dxy 0.000307 0.004715 -0.008061 0.012903 -0.010328 0.002592 34O 1f0 0.000610 0.000940 -0.000217 -0.000227 -0.000048 0.000025 34O 1f+1 -0.000506 -0.000300 -0.001374 0.001110 -0.001355 -0.000100 34O 1f-1 -0.000191 -0.000631 -0.000141 -0.000127 0.000580 0.000392 34O 1f+2 0.000134 -0.000326 0.000231 0.000010 -0.000314 -0.000362 34O 1f-2 0.000485 0.000541 -0.000597 -0.001074 0.000564 -0.000369 34O 1f+3 -0.000682 0.000588 -0.001641 0.001918 -0.001527 -0.000175 34O 1f-3 -0.000230 -0.000015 0.001279 -0.000594 0.001276 0.000147 35O 1s 0.002061 0.010123 0.005176 -0.004282 0.004136 -0.000437 35O 2s 0.006016 0.025071 0.011288 -0.010724 0.011153 -0.000102 35O 3s -0.023144 -0.044835 0.001879 0.022485 -0.032644 -0.010267 35O 4s 0.070586 -0.036146 -0.160955 0.003550 0.063003 0.081683 35O 5s -0.827712 -0.870094 0.605042 0.026101 -1.056087 -1.190197 35O 1pz 0.023622 0.073653 0.033099 -0.000697 -0.021076 -0.023633 35O 1px -0.015196 -0.011975 -0.035701 0.005218 -0.021626 -0.032314 35O 1py -0.024817 0.047610 -0.006050 0.022047 -0.034589 -0.066422 35O 2pz 0.032021 0.035470 0.008860 -0.009506 -0.013915 -0.028786 35O 2px -0.038609 -0.041237 -0.014051 -0.012842 -0.049513 -0.063709 35O 2py -0.036520 0.011747 -0.000232 0.029484 -0.047050 -0.087949 35O 3pz -0.062553 0.415914 0.227281 -0.014439 -0.065880 -0.155798 35O 3px -0.354055 -0.404277 -0.150075 0.004929 -0.293820 -0.793306 35O 3py -0.182594 0.122072 0.000223 -0.125074 -0.205358 -0.418570 35O 1dz2 0.002017 0.000912 0.000508 0.000736 0.001020 -0.000148 35O 1dxz 0.000165 -0.000060 0.000201 0.000220 0.000171 0.000334 35O 1dyz -0.001374 0.003123 0.000279 0.000803 -0.000370 -0.001172 35O 1dx2y2 -0.001104 0.000937 0.000838 -0.001448 -0.000584 -0.000097 35O 1dxy 0.000771 -0.000283 0.001037 -0.003597 0.001043 -0.001368 35O 2dz2 0.024494 0.010514 -0.007688 0.002759 0.009010 0.024147 35O 2dxz -0.003680 -0.007871 0.005411 -0.002286 -0.004924 -0.001311 35O 2dyz -0.008250 0.004610 -0.006266 0.002972 0.002851 -0.006645 35O 2dx2y2 -0.015341 -0.011306 0.008664 -0.014881 -0.019662 -0.022459 35O 2dxy -0.016636 -0.015384 0.011184 -0.017586 -0.018301 -0.026310 35O 1f0 -0.000340 0.000001 0.000101 0.000396 0.000657 0.000469 35O 1f+1 0.001695 0.001449 -0.000213 0.000468 0.000904 0.001452 35O 1f-1 0.000424 0.000858 0.000023 -0.000018 0.000671 0.000389 35O 1f+2 0.000125 -0.000772 0.000778 0.000215 -0.000008 -0.000210 35O 1f-2 -0.000677 0.001017 -0.000035 0.000470 -0.000200 -0.001215 35O 1f+3 -0.000326 0.000781 -0.000437 0.000764 -0.000103 0.000391 35O 1f-3 0.001503 0.001282 -0.000261 0.000887 0.001366 0.002199 156 157 158 159 160 161 0.32873 0.33811 0.33949 0.34207 0.36285 0.36841 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000141 -0.001697 -0.000235 0.000085 -0.007153 -0.000069 0Cu 2s 0.000208 0.006224 0.000702 -0.000263 0.026147 -0.000574 0Cu 3s -0.001519 -0.011839 -0.001913 0.000678 -0.050056 -0.001919 0Cu 4s 0.001289 -0.029772 -0.002202 0.000948 -0.123544 0.007874 0Cu 5s 0.024420 0.430856 -0.026936 -0.026422 1.825671 -0.219072 0Cu 6s 0.001995 0.135979 0.346849 -0.144654 0.508877 -0.000682 0Cu 1pz -0.002137 -0.006710 0.004666 0.022764 -0.002154 0.000074 0Cu 1px -0.000910 0.003689 0.006902 0.006154 0.011037 0.009257 0Cu 1py -0.000006 -0.007368 -0.021026 0.005943 0.006591 -0.042181 0Cu 2pz 0.006228 0.019018 -0.013595 -0.063112 0.006250 -0.000789 0Cu 2px 0.002558 -0.009858 -0.019381 -0.016984 -0.031691 -0.024914 0Cu 2py -0.000170 0.021169 0.058309 -0.017142 -0.018720 0.118798 0Cu 3pz 0.001115 0.005179 -0.000302 -0.033103 0.000079 0.006423 0Cu 3px 0.001316 -0.009558 -0.007372 -0.009696 -0.004415 -0.022089 0Cu 3py 0.002132 0.002636 0.030140 -0.002034 -0.004868 0.043701 0Cu 1dz2 -0.013120 0.020028 -0.002299 -0.017554 -0.018549 -0.007309 0Cu 1dxz 0.043285 0.022052 -0.002132 0.022646 -0.018320 -0.005224 0Cu 1dyz 0.018365 -0.016194 0.013334 0.001666 0.005601 -0.008669 0Cu 1dx2y2 0.024411 0.017471 0.015332 0.004389 0.008919 -0.024180 0Cu 1dxy 0.004488 0.017352 -0.040475 0.002886 0.000884 0.037800 0Cu 2dz2 -0.008328 0.000001 0.000471 -0.015707 -0.000642 0.001045 0Cu 2dxz 0.020351 0.009546 -0.003621 0.023330 -0.001191 0.001062 0Cu 2dyz 0.006722 -0.000323 0.010034 0.004690 0.001785 -0.008856 0Cu 2dx2y2 0.011134 -0.004771 0.013404 0.006958 -0.001680 -0.015977 0Cu 2dxy -0.000596 0.006683 -0.032736 0.001936 -0.003446 0.025520 0Cu 3dz2 0.011142 0.050457 -0.009928 0.052854 -0.059969 -0.026549 0Cu 3dxz 0.007747 0.002825 0.019417 -0.091263 -0.064359 -0.024379 0Cu 3dyz 0.016285 -0.058213 -0.026207 -0.028849 0.008223 0.037213 0Cu 3dx2y2 0.006973 0.095100 -0.042696 -0.035776 0.062523 0.033325 0Cu 3dxy 0.021402 0.005210 0.094454 -0.003482 0.034552 -0.048063 0Cu 4pz -0.043477 -0.100657 0.013043 0.698035 0.077306 -0.069492 0Cu 4px -0.035632 0.101528 0.149184 0.219594 -0.160762 0.411673 0Cu 4py -0.058434 -0.128632 -0.652687 0.052231 0.061040 -0.960458 0Cu 4dz2 1.128577 -0.571759 -0.020856 -0.737581 0.902320 0.076587 0Cu 4dxz -0.767601 -0.605188 -0.002595 0.682732 0.914509 0.050615 0Cu 4dyz 2.740327 0.640449 -0.120512 -1.054200 0.106070 -0.206904 0Cu 4dx2y2 0.101664 -0.931291 0.133634 0.045548 -0.891276 0.352061 0Cu 4dxy 1.005442 0.004479 -0.521605 -0.439359 -0.256794 0.495975 0Cu 1f0 0.000024 0.000465 0.000773 0.000039 0.000226 0.000285 0Cu 1f+1 -0.000014 -0.000227 -0.000169 -0.000915 -0.000195 -0.000101 0Cu 1f-1 -0.000466 0.000145 0.001077 -0.001419 0.000002 0.000445 0Cu 1f+2 0.000090 -0.000638 0.000737 0.001832 -0.000283 0.000106 0Cu 1f-2 0.000618 0.000675 0.001555 -0.000260 -0.000324 0.000123 0Cu 1f+3 -0.000051 0.000104 -0.001199 -0.000634 -0.000520 -0.000265 0Cu 1f-3 -0.000230 0.000142 0.000983 -0.000283 -0.000199 -0.000023 1Cu 1s 0.000146 -0.001698 0.000280 -0.000119 -0.007220 -0.000067 1Cu 2s -0.000094 0.006216 -0.000868 0.000366 0.026357 -0.000564 1Cu 3s 0.001772 -0.011855 0.002220 -0.000950 -0.050585 -0.001869 1Cu 4s -0.002808 -0.029653 0.003021 -0.001277 -0.124258 0.007695 1Cu 5s 0.028207 0.430090 0.014364 0.021186 1.817502 -0.217392 1Cu 6s -0.050330 0.121300 -0.352150 0.162545 0.511748 -0.001822 1Cu 1pz -0.003350 0.006916 0.004253 0.023072 0.002278 -0.000687 1Cu 1px -0.001414 -0.003366 0.006945 0.006070 -0.011182 -0.009465 1Cu 1py -0.000539 0.006615 -0.021475 0.006625 -0.006657 0.042138 1Cu 2pz 0.009774 -0.019627 -0.012379 -0.064012 -0.006603 0.002542 1Cu 2px 0.003990 0.008963 -0.019467 -0.016761 0.032100 0.025491 1Cu 2py 0.001348 -0.019071 0.059576 -0.019096 0.018905 -0.118679 1Cu 3pz 0.000864 -0.005175 -0.000469 -0.033023 -0.000146 -0.006046 1Cu 3px 0.001682 0.009065 -0.007785 -0.009448 0.004527 0.022416 1Cu 3py 0.002454 -0.001674 0.030526 -0.002351 0.004967 -0.043634 1Cu 1dz2 0.016890 0.019462 0.002166 0.017217 -0.018294 -0.007102 1Cu 1dxz -0.046011 0.023569 0.000626 -0.021852 -0.018229 -0.005478 1Cu 1dyz -0.020175 -0.016279 -0.013158 -0.001893 0.005795 -0.008685 1Cu 1dx2y2 -0.024083 0.017612 -0.016063 -0.004406 0.008707 -0.024226 1Cu 1dxy -0.006081 0.019148 0.039620 -0.001661 0.000766 0.037507 1Cu 2dz2 0.009951 -0.000449 -0.000166 0.015509 -0.000534 0.001139 1Cu 2dxz -0.021551 0.010470 0.002997 -0.023011 -0.001162 0.001022 1Cu 2dyz -0.007711 -0.000389 -0.010327 -0.004774 0.001814 -0.008872 1Cu 2dx2y2 -0.011594 -0.004862 -0.013301 -0.007036 -0.001792 -0.016015 1Cu 2dxy -0.000358 0.007991 0.032391 -0.001316 -0.003534 0.025333 1Cu 3dz2 -0.009954 0.051189 0.008199 -0.052637 -0.059810 -0.026405 1Cu 3dxz -0.009395 0.001835 -0.020072 0.091840 -0.064527 -0.024972 1Cu 3dyz -0.014782 -0.058176 0.029226 0.028584 0.008891 0.037239 1Cu 3dx2y2 -0.001972 0.096367 0.039392 0.036077 0.062846 0.033363 1Cu 3dxy -0.019907 0.002078 -0.094488 0.003207 0.034891 -0.047814 1Cu 4pz -0.057135 0.102010 0.012144 0.700374 -0.074364 0.059023 1Cu 4px -0.039566 -0.092481 0.152833 0.214759 0.154485 -0.417529 1Cu 4py -0.066470 0.107421 -0.660893 0.064241 -0.063467 0.957654 1Cu 4dz2 -1.288529 -0.537803 -0.002826 0.760992 0.924891 0.073751 1Cu 4dxz 0.862299 -0.635324 0.059308 -0.711202 0.930419 0.057891 1Cu 4dyz -2.921916 0.706153 0.042359 1.086646 0.137439 -0.205595 1Cu 4dx2y2 -0.173298 -0.937039 -0.096982 -0.041890 -0.911083 0.350848 1Cu 4dxy -1.040823 0.041710 0.497173 0.434643 -0.251682 0.503711 1Cu 1f0 0.000026 -0.000439 0.000794 0.000024 -0.000225 -0.000287 1Cu 1f+1 0.000057 0.000227 -0.000158 -0.000934 0.000191 0.000115 1Cu 1f-1 -0.000390 -0.000089 0.001094 -0.001444 -0.000002 -0.000425 1Cu 1f+2 0.000028 0.000651 0.000688 0.001848 0.000289 -0.000130 1Cu 1f-2 0.000624 -0.000633 0.001579 -0.000279 0.000322 -0.000124 1Cu 1f+3 -0.000004 -0.000142 -0.001179 -0.000637 0.000517 0.000274 1Cu 1f-3 -0.000202 -0.000099 0.000990 -0.000292 0.000200 0.000034 2C 1s 0.006237 -0.004323 -0.011885 0.012737 -0.002391 0.004604 2C 2s 0.013796 -0.007287 -0.026137 0.028295 -0.006061 0.009221 2C 3s -0.016805 -0.057278 0.035103 -0.049626 0.031638 0.015856 2C 4s -0.165141 0.515631 0.247308 -0.204428 -0.093673 -0.284517 2C 5s 2.486765 -3.037918 -1.327326 -0.084283 -1.217439 0.977810 2C 1pz -0.026751 -0.024365 0.054550 -0.074806 -0.031608 0.005131 2C 1px 0.006935 -0.014672 0.009815 -0.014116 -0.012496 -0.007641 2C 1py -0.022765 -0.011174 0.039510 -0.072451 0.006565 -0.005534 2C 2pz -0.002199 -0.026630 -0.035873 0.001890 -0.153721 0.017600 2C 2px -0.029797 -0.016694 -0.013746 0.022547 -0.070421 0.050743 2C 2py 0.012192 -0.032669 0.000248 -0.054163 0.002730 0.007113 2C 3pz 0.473779 -0.222820 -0.445594 -0.262972 -0.498559 0.083790 2C 3px 0.737870 0.214036 -0.106504 -0.580096 -0.069909 -0.417082 2C 3py 0.697113 -0.429678 -0.193146 0.791241 -0.365402 0.003195 2C 1dz2 0.003029 -0.000115 0.000710 -0.001319 0.000495 -0.001815 2C 1dxz -0.006606 -0.000809 0.000236 0.000195 -0.000539 0.003136 2C 1dyz 0.000068 0.000284 -0.000128 0.001298 0.000988 0.000297 2C 1dx2y2 0.000969 -0.001093 0.000751 0.003133 0.000686 0.000761 2C 1dxy -0.004875 -0.000936 0.000154 0.004377 0.000538 0.001506 2C 2dz2 0.034426 -0.006460 -0.026747 0.097506 0.009798 -0.021360 2C 2dxz 0.007522 -0.020161 -0.008919 0.069216 -0.000068 0.048961 2C 2dyz 0.004526 0.044188 -0.085122 0.058583 -0.015613 0.002435 2C 2dx2y2 -0.021236 -0.000670 0.048857 -0.035910 0.013388 0.001984 2C 2dxy -0.011391 0.012056 -0.005046 -0.002100 -0.004598 0.037998 2C 1f0 -0.000051 -0.001314 0.001041 0.003422 0.000697 -0.002157 2C 1f+1 -0.000319 0.000563 -0.002972 0.002660 -0.001845 0.002327 2C 1f-1 0.001664 0.004482 -0.001740 0.005287 0.000285 -0.001811 2C 1f+2 0.001817 -0.005475 0.005534 -0.001598 0.002955 0.001136 2C 1f-2 -0.000381 0.002497 0.002868 -0.000285 -0.000056 -0.000149 2C 1f+3 0.000056 -0.001747 -0.003259 0.004960 0.000411 0.002780 2C 1f-3 -0.001718 0.004593 -0.001127 -0.003680 -0.002967 -0.002056 3C 1s 0.005389 0.003770 0.014217 0.010766 -0.003220 0.001985 3C 2s 0.012478 0.006533 0.031670 0.023517 -0.005659 0.005698 3C 3s -0.031114 0.043340 -0.057031 -0.029071 -0.038575 -0.052362 3C 4s -0.030307 -0.414742 -0.223155 -0.238714 0.372587 0.243948 3C 5s 1.186807 1.755499 0.382534 1.083377 -2.814474 -1.123081 3C 1pz -0.014659 0.002787 -0.069867 -0.030944 -0.009138 -0.007567 3C 1px -0.023653 0.003587 -0.036766 -0.020473 -0.009408 -0.020607 3C 1py 0.028907 -0.005644 0.082021 0.046562 0.067137 0.024719 3C 2pz -0.024758 0.019649 -0.050200 0.011660 -0.004610 0.080540 3C 2px 0.019122 -0.010962 -0.020380 -0.024425 0.011950 -0.220600 3C 2py -0.014593 0.015430 -0.001041 -0.043738 0.176485 -0.057528 3C 3pz 0.437038 0.323830 0.841890 -0.022787 -0.377767 0.005815 3C 3px -0.486728 0.001747 0.506996 0.401832 -0.138326 0.007455 3C 3py -0.674372 0.088577 0.284605 -0.303175 0.271032 -0.065526 3C 1dz2 -0.002727 -0.000743 -0.002108 0.002163 -0.000842 0.004357 3C 1dxz 0.004083 -0.001411 -0.003140 -0.000715 0.000543 -0.004875 3C 1dyz 0.003934 -0.000274 -0.002754 -0.001364 -0.001658 -0.002381 3C 1dx2y2 0.003988 0.000141 0.001624 -0.001232 0.001300 -0.002867 3C 1dxy -0.005578 -0.000334 0.001094 0.002170 -0.000429 0.002275 3C 2dz2 -0.003371 -0.013302 -0.023812 0.022392 -0.007759 -0.007487 3C 2dxz 0.011105 0.002050 0.042315 0.039367 0.002975 0.016300 3C 2dyz -0.026243 0.035324 -0.043160 -0.074709 -0.028648 -0.059334 3C 2dx2y2 -0.015419 -0.016949 -0.117221 -0.029257 -0.013416 -0.031392 3C 2dxy -0.037790 0.007741 -0.058295 -0.031094 -0.016890 0.026591 3C 1f0 -0.001135 0.000242 -0.004910 0.000182 -0.003702 0.002070 3C 1f+1 0.001074 -0.005772 -0.005727 -0.000379 0.001482 -0.000641 3C 1f-1 -0.000043 0.002278 -0.000102 -0.004977 0.001045 -0.003670 3C 1f+2 -0.000286 0.002697 -0.001967 0.001181 -0.004787 -0.005391 3C 1f-2 -0.002948 0.004138 -0.002728 -0.004612 -0.001745 -0.000068 3C 1f+3 -0.000061 -0.001400 0.003170 0.002005 0.001785 0.006670 3C 1f-3 -0.001645 0.000396 -0.003908 -0.003202 0.000655 -0.002225 4C 1s -0.017497 -0.000257 0.024215 -0.027875 0.023525 0.000966 4C 2s -0.038775 -0.001299 0.054768 -0.063782 0.051246 0.001144 4C 3s 0.050109 0.068619 -0.082904 0.120991 -0.019249 0.045954 4C 4s 0.371773 -0.475408 -0.576452 0.463491 -0.991672 -0.342926 4C 5s -1.383272 0.685447 0.256535 0.646089 0.220550 -0.062637 4C 1pz 0.002188 0.019190 -0.041097 0.001537 -0.103078 -0.034721 4C 1px -0.009191 0.051149 -0.014044 -0.009644 -0.042320 0.080203 4C 1py 0.046588 -0.076660 0.015242 0.040033 -0.045863 0.030078 4C 2pz 0.074006 0.112147 -0.251637 0.132588 -0.263598 -0.127568 4C 2px -0.291122 0.027000 -0.063267 0.117971 -0.098538 0.134753 4C 2py 0.060206 -0.262932 -0.011776 0.288354 -0.076768 0.035132 4C 3pz 2.232698 -1.357365 -0.273318 -0.360410 -1.228202 0.190812 4C 3px -1.708445 -0.942412 0.078656 0.983870 -0.013771 -0.053659 4C 3py 0.302947 -0.208823 -0.706465 -0.773676 -1.066861 -0.075290 4C 1dz2 -0.001635 0.002029 -0.005685 0.000134 -0.009521 0.004572 4C 1dxz 0.005492 0.000643 -0.008146 0.006964 -0.008434 -0.006801 4C 1dyz -0.003840 -0.003809 0.006918 -0.006844 -0.004051 -0.000817 4C 1dx2y2 -0.003084 0.004280 0.007797 -0.016469 0.012862 -0.003974 4C 1dxy 0.002800 -0.001294 0.005826 -0.011262 0.004944 -0.006973 4C 2dz2 0.018090 0.000768 0.077489 -0.083220 0.030076 0.014086 4C 2dxz -0.060579 -0.022853 0.039601 -0.000077 0.008816 0.000611 4C 2dyz -0.009349 -0.023217 0.081947 -0.114543 0.041002 -0.019173 4C 2dx2y2 0.004155 -0.050807 -0.020199 0.011703 0.004688 -0.026628 4C 2dxy -0.051539 -0.041914 0.018715 -0.010826 0.017296 -0.016177 4C 1f0 -0.000239 0.004877 -0.000605 -0.000208 -0.001721 0.003905 4C 1f+1 -0.002010 0.004893 0.001220 0.002407 -0.000010 0.001840 4C 1f-1 0.003853 0.003362 -0.004449 0.002396 -0.003453 0.000836 4C 1f+2 0.002251 -0.002361 -0.001072 -0.004643 0.000480 -0.005505 4C 1f-2 -0.004071 -0.000653 -0.003427 0.001191 -0.001206 -0.001824 4C 1f+3 0.002628 0.000300 0.000855 0.001153 -0.000017 -0.003010 4C 1f-3 0.000350 0.003641 -0.000364 -0.001427 0.001529 0.003656 5C 1s -0.017238 0.007487 -0.032223 -0.020696 0.016635 -0.004783 5C 2s -0.038388 0.015930 -0.073392 -0.046929 0.036001 -0.011549 5C 3s 0.059708 0.011499 0.136467 0.071619 0.002576 0.070895 5C 4s 0.338861 -0.425301 0.523545 0.518065 -0.840351 -0.242676 5C 5s -0.885361 -0.444478 0.267661 -0.059162 0.719572 0.388744 5C 1pz -0.020283 0.063681 0.044896 -0.011303 -0.092857 0.019739 5C 1px -0.001453 -0.002266 0.014109 -0.000444 -0.030050 -0.167583 5C 1py -0.037635 0.064955 0.002597 -0.035615 0.095486 -0.035284 5C 2pz -0.138694 0.169273 0.274164 0.035722 -0.158382 -0.016437 5C 2px 0.314615 -0.045780 0.076727 -0.048223 -0.068529 -0.196931 5C 2py -0.053732 0.267514 -0.157781 -0.253086 0.114686 -0.088822 5C 3pz -0.070012 -0.496956 -0.614679 0.830542 -0.538997 -0.306905 5C 3px 2.583663 0.127258 -0.617589 -0.558671 -0.671784 1.149806 5C 3py -0.234974 -0.735318 -0.337172 -0.213581 1.372263 0.573370 5C 1dz2 0.006274 0.003480 0.012915 0.001631 -0.005648 -0.005329 5C 1dxz -0.001483 0.001475 0.009860 0.005400 -0.011313 0.009362 5C 1dyz 0.000581 -0.000763 0.011749 0.009868 0.003062 0.009655 5C 1dx2y2 -0.003891 0.003938 -0.009187 -0.010053 0.012209 0.006526 5C 1dxy 0.002787 0.001197 -0.001252 -0.003722 0.008522 -0.012525 5C 2dz2 -0.015005 -0.021286 0.043125 0.033240 -0.012910 0.006307 5C 2dxz 0.031257 0.012753 -0.029688 -0.034891 -0.020797 0.014988 5C 2dyz 0.061056 -0.001779 0.105616 0.060917 -0.012230 0.081791 5C 2dx2y2 0.062683 -0.035196 0.053119 0.059090 0.021181 0.047035 5C 2dxy -0.038499 -0.007742 0.065345 0.066393 0.019757 -0.037110 5C 1f0 0.000127 0.002143 -0.002935 -0.002620 -0.000659 -0.001668 5C 1f+1 -0.002866 0.004168 -0.000697 0.001033 -0.001479 0.001908 5C 1f-1 0.002794 -0.001848 -0.002535 0.001420 0.000095 0.001900 5C 1f+2 -0.002185 0.001722 -0.001188 -0.004440 0.000481 0.000539 5C 1f-2 -0.005636 -0.001915 -0.002681 0.000989 0.001206 -0.005095 5C 1f+3 -0.000527 0.000383 0.002160 0.001599 -0.000915 0.007274 5C 1f-3 0.003366 -0.001203 -0.002240 0.000605 0.000279 -0.000937 6C 1s 0.018612 0.007969 0.032192 0.020606 0.016598 -0.004882 6C 2s 0.041432 0.017035 0.073347 0.046724 0.035915 -0.011781 6C 3s -0.057611 0.010184 -0.136411 -0.071834 0.003032 0.071551 6C 4s -0.409807 -0.439177 -0.519775 -0.512271 -0.841925 -0.242012 6C 5s 0.786995 -0.495051 -0.272147 0.063962 0.714966 0.379716 6C 1pz -0.024436 -0.060580 0.046429 -0.011458 0.092703 -0.020441 6C 1px -0.001838 0.002963 0.013343 0.002061 0.031084 0.167535 6C 1py -0.036963 -0.063414 0.005635 -0.035959 -0.095349 0.035792 6C 2pz -0.136279 -0.151955 0.282372 0.034173 0.159910 0.016189 6C 2px 0.315260 0.040930 0.069757 -0.045284 0.064688 0.197005 6C 2py -0.075189 -0.270256 -0.152053 -0.251813 -0.115729 0.089916 6C 3pz 0.086380 0.451160 -0.589457 0.820613 0.538115 0.292695 6C 3px 2.624085 -0.213860 -0.605890 -0.588008 0.670302 -1.162187 6C 3py -0.447781 0.745838 -0.436071 -0.191325 -1.369190 -0.561603 6C 1dz2 -0.006356 0.003308 -0.013122 -0.001724 -0.005755 -0.005242 6C 1dxz 0.001281 0.001150 -0.009946 -0.005267 -0.011170 0.009487 6C 1dyz -0.001719 -0.001056 -0.012085 -0.009690 0.003160 0.009704 6C 1dx2y2 0.004248 0.004069 0.009043 0.010168 0.012321 0.006345 6C 1dxy -0.002966 0.001295 0.001314 0.003675 0.008379 -0.012613 6C 2dz2 0.018410 -0.023185 -0.041444 -0.034269 -0.013220 0.006691 6C 2dxz -0.024794 0.015088 0.031075 0.034443 -0.020561 0.014633 6C 2dyz -0.060715 -0.002320 -0.105098 -0.060447 -0.011411 0.082212 6C 2dx2y2 -0.072573 -0.035132 -0.053035 -0.057419 0.021861 0.047522 6C 2dxy 0.031018 -0.011204 -0.068007 -0.065891 0.018901 -0.036864 6C 1f0 -0.000614 -0.002317 -0.003046 -0.002487 0.000594 0.001662 6C 1f+1 -0.003480 -0.004153 -0.000579 0.001046 0.001542 -0.001955 6C 1f-1 0.002838 0.001636 -0.002614 0.001409 -0.000102 -0.001899 6C 1f+2 -0.002304 -0.001587 -0.001138 -0.004462 -0.000402 -0.000510 6C 1f-2 -0.005222 0.002084 -0.002597 0.000933 -0.001111 0.005114 6C 1f+3 -0.001071 -0.000379 0.002117 0.001630 0.000955 -0.007310 6C 1f-3 0.003888 0.001124 -0.002165 0.000504 -0.000242 0.000936 7C 1s 0.016799 -0.002029 -0.024346 0.027756 0.023531 0.000841 7C 2s 0.037149 -0.005290 -0.055046 0.063527 0.051258 0.000842 7C 3s -0.047810 0.075046 0.080143 -0.119855 -0.018839 0.046725 7C 4s -0.368790 -0.440303 0.599757 -0.464637 -0.994483 -0.342147 7C 5s 1.511747 0.584779 -0.258086 -0.678268 0.227920 0.005710 7C 1pz 0.000835 -0.020476 -0.039466 0.001750 0.102736 0.034755 7C 1px -0.004297 -0.050910 -0.012267 -0.011721 0.044048 -0.080190 7C 1py 0.051748 0.075121 0.013054 0.040059 0.046235 -0.031803 7C 2pz 0.074172 -0.120050 -0.246806 0.129980 0.262706 0.126569 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-0.006496 -0.008062 33O 2s -0.018059 -0.004851 0.012931 -0.008438 -0.015225 -0.019145 33O 3s 0.024837 -0.002020 -0.026497 0.020849 0.013152 0.020290 33O 4s 0.078592 0.058830 -0.009114 -0.002477 0.103595 0.109881 33O 5s 0.473544 -0.089489 -0.415081 0.154168 0.154591 0.204575 33O 1pz 0.056697 0.012842 -0.084268 0.075280 0.036702 -0.003709 33O 1px -0.016421 0.007908 0.035750 -0.064793 -0.104299 -0.027345 33O 1py 0.023199 -0.048695 0.027618 0.057410 0.004928 0.011611 33O 2pz 0.071088 0.012664 -0.098450 0.079041 0.039937 0.028397 33O 2px -0.044050 0.006736 0.037240 -0.049788 -0.084497 -0.040357 33O 2py 0.029718 -0.019631 0.026618 0.064915 0.011749 0.005781 33O 3pz 0.621766 0.089797 -0.322699 0.104094 0.317203 -0.100671 33O 3px -0.437618 -0.097957 0.326839 -0.157031 -0.577894 -0.210511 33O 3py 0.124774 -0.289442 -0.016731 0.095577 0.034723 -0.007953 33O 1dz2 -0.000031 0.000837 -0.001516 0.000336 0.002134 -0.003299 33O 1dxz 0.003308 0.001426 -0.002894 0.002551 0.002475 0.001364 33O 1dyz 0.000293 -0.001543 -0.000053 0.002980 0.001572 -0.001902 33O 1dx2y2 -0.001233 0.000401 0.002014 -0.001640 -0.004732 -0.000897 33O 1dxy 0.000362 -0.001107 -0.001737 -0.000647 -0.001532 0.000389 33O 2dz2 -0.001691 0.000004 -0.007824 0.001014 0.011964 -0.010178 33O 2dxz -0.025005 -0.002899 0.003552 0.007612 -0.005143 -0.003614 33O 2dyz -0.006854 0.004385 0.002645 0.004487 0.008343 0.000415 33O 2dx2y2 0.013301 -0.003145 -0.002496 -0.005851 -0.005216 0.002589 33O 2dxy 0.000511 0.004685 0.001065 -0.002331 -0.007997 0.001425 33O 1f0 -0.000298 0.000203 -0.000419 0.000862 0.000104 -0.000151 33O 1f+1 -0.001264 -0.000249 0.001547 -0.000471 -0.001494 -0.000323 33O 1f-1 0.000429 -0.000479 -0.000886 0.001634 -0.000200 -0.000570 33O 1f+2 0.001083 0.000293 0.000244 -0.000784 0.000761 0.001283 33O 1f-2 -0.000147 -0.000242 0.000313 -0.000864 -0.001054 0.000209 33O 1f+3 0.000328 0.000417 -0.000050 -0.000293 -0.000470 0.000076 33O 1f-3 -0.000532 -0.000257 -0.000104 -0.000064 -0.000605 -0.000317 34O 1s -0.007105 -0.002699 -0.004155 -0.003366 -0.006791 -0.011675 34O 2s -0.017117 -0.006109 -0.010440 -0.009105 -0.016230 -0.027323 34O 3s 0.018960 0.000837 0.018925 0.027560 0.020538 0.024721 34O 4s 0.099003 0.059413 0.033775 -0.044816 0.070054 0.192858 34O 5s 0.431454 0.071670 0.098264 0.468152 0.236723 -0.308775 34O 1pz 0.008985 0.023324 0.047428 -0.039219 -0.038727 -0.029640 34O 1px 0.056111 0.029927 0.106381 0.050020 0.086784 0.036425 34O 1py -0.043843 0.026031 -0.043979 -0.042314 -0.006765 -0.003103 34O 2pz 0.001491 0.003567 0.056066 -0.037758 -0.021775 -0.016501 34O 2px 0.083823 0.032696 0.103647 0.052548 0.067940 0.050421 34O 2py -0.039493 0.006390 -0.051980 -0.054774 -0.017041 -0.017892 34O 3pz 0.079909 0.181665 0.085884 -0.074335 -0.185247 -0.282851 34O 3px 0.861997 0.277615 0.356690 0.152893 0.549030 -0.052790 34O 3py -0.439853 0.129785 -0.123153 0.025982 -0.003119 0.264068 34O 1dz2 0.001388 0.002904 0.000806 0.000883 0.001195 0.000996 34O 1dxz -0.000018 0.000210 0.002327 -0.000762 0.003586 -0.001606 34O 1dyz -0.000629 -0.000340 -0.002421 -0.000806 0.000665 0.003896 34O 1dx2y2 -0.003461 -0.001189 -0.003270 -0.003060 -0.004278 -0.000713 34O 1dxy 0.001481 -0.000472 0.000642 -0.001181 -0.002744 0.004408 34O 2dz2 -0.015831 -0.008427 0.001710 -0.000476 -0.001776 0.003898 34O 2dxz -0.008229 0.002000 0.003637 0.001606 0.009059 -0.011944 34O 2dyz 0.008305 0.001470 -0.002056 0.000897 -0.003071 0.003398 34O 2dx2y2 0.026699 0.000555 -0.001927 -0.008892 -0.002151 -0.010029 34O 2dxy -0.005407 -0.002545 -0.000023 -0.005026 -0.014350 0.013976 34O 1f0 -0.000109 0.000089 -0.001071 -0.000303 -0.000100 0.000711 34O 1f+1 -0.001433 -0.000186 -0.000411 -0.000025 -0.000770 -0.000136 34O 1f-1 0.000330 0.000177 0.000376 -0.000116 0.000499 -0.000291 34O 1f+2 -0.000504 0.000039 0.000109 -0.000100 0.001124 0.000196 34O 1f-2 0.000168 0.000067 -0.001357 -0.000682 0.000344 0.000903 34O 1f+3 -0.000727 -0.000954 0.001033 0.000922 -0.000146 -0.000656 34O 1f-3 0.001521 0.000773 0.000946 0.001043 0.001371 -0.000047 35O 1s -0.002784 0.001556 0.004986 -0.004382 -0.009287 0.007943 35O 2s -0.007314 0.003768 0.012934 -0.010852 -0.021673 0.019379 35O 3s 0.022918 -0.007887 -0.030268 0.015666 0.017542 -0.032098 35O 4s -0.041732 -0.030299 0.014355 0.052155 0.160341 -0.071427 35O 5s 0.047192 0.529390 -0.558800 0.275345 0.041373 0.049190 35O 1pz -0.024955 0.037376 -0.043213 0.051308 -0.030570 -0.005479 35O 1px -0.010369 0.016271 -0.082308 0.090747 0.105450 -0.043106 35O 1py -0.007118 -0.024886 -0.002532 0.098302 0.046813 0.001132 35O 2pz -0.001427 0.043291 -0.052598 0.056086 -0.010020 -0.012447 35O 2px -0.014670 0.029276 -0.091943 0.092778 0.092942 -0.035460 35O 2py -0.000152 0.008349 -0.006904 0.100018 0.047433 0.008423 35O 3pz -0.481597 0.066038 -0.069871 0.297967 -0.117001 0.097866 35O 3px -0.594148 0.450211 -0.395179 0.646363 0.585052 -0.006690 35O 3py -0.440594 -0.044405 -0.157575 0.498322 0.248251 0.080090 35O 1dz2 0.000577 0.001740 -0.002585 0.002864 0.002061 0.000964 35O 1dxz 0.000040 0.001852 -0.000680 -0.000731 0.002242 0.001942 35O 1dyz 0.000198 -0.000777 -0.001224 0.002049 0.000876 0.002378 35O 1dx2y2 -0.001732 -0.000592 0.000820 -0.003184 -0.004841 -0.000180 35O 1dxy -0.000593 0.001047 0.002548 -0.000329 -0.002487 0.001465 35O 2dz2 0.021060 -0.013465 -0.001613 -0.009916 0.000560 0.001804 35O 2dxz -0.003979 0.005440 -0.006668 0.002400 0.009946 0.009447 35O 2dyz 0.004863 0.006653 0.000880 -0.000026 0.006155 0.002277 35O 2dx2y2 -0.026545 0.012148 -0.004631 0.009414 -0.006461 0.005862 35O 2dxy -0.021756 0.013773 -0.004254 0.011568 0.005725 0.009853 35O 1f0 0.000213 -0.000388 0.001105 -0.000834 -0.000868 -0.000294 35O 1f+1 0.001275 -0.000677 -0.000104 -0.000038 -0.000504 -0.000546 35O 1f-1 0.000228 -0.000634 -0.000569 0.000544 -0.001037 -0.000008 35O 1f+2 -0.000365 0.000308 -0.000054 -0.000032 0.001099 -0.000542 35O 1f-2 -0.000117 -0.000037 -0.001117 0.001909 0.000814 0.000028 35O 1f+3 0.001013 0.000241 -0.000106 0.000594 0.000468 -0.000005 35O 1f-3 0.001700 -0.001671 0.000591 -0.001668 -0.000801 -0.000267 162 163 164 165 166 167 0.37819 0.38190 0.38516 0.38886 0.39090 0.39670 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000436 0.005079 0.000716 -0.002180 -0.000436 -0.001364 0Cu 2s -0.001496 -0.018753 -0.002873 0.007548 0.001182 0.006038 0Cu 3s 0.003217 0.035245 0.004535 -0.015971 -0.003756 -0.007768 0Cu 4s 0.006324 0.090100 0.012794 -0.031843 -0.002009 -0.037501 0Cu 5s -0.111816 -0.283682 -0.328775 -0.650581 -0.318431 0.660333 0Cu 6s -0.002507 -1.004543 0.343881 0.410051 -0.168211 1.037202 0Cu 1pz 0.032671 0.004013 0.000710 -0.003995 0.017521 0.013326 0Cu 1px 0.009557 -0.000143 -0.011196 0.005224 0.010890 -0.004048 0Cu 1py 0.002487 0.014563 0.002396 0.020690 -0.006476 0.005613 0Cu 2pz -0.091508 -0.010659 -0.002703 0.011531 -0.050478 -0.039185 0Cu 2px -0.026647 -0.002193 0.033711 -0.014846 -0.031754 0.013547 0Cu 2py -0.007350 -0.042088 -0.006345 -0.058997 0.018673 -0.016415 0Cu 3pz -0.040708 -0.011320 0.006886 0.000910 -0.006576 0.003134 0Cu 3px -0.013321 0.028095 -0.011545 -0.003489 0.000276 -0.019334 0Cu 3py 0.001242 -0.003369 -0.007015 -0.014483 0.002675 0.000544 0Cu 1dz2 0.013097 0.008649 -0.005478 0.004979 0.003209 -0.007015 0Cu 1dxz -0.018002 -0.005586 -0.004133 0.006625 0.005406 -0.008939 0Cu 1dyz -0.000918 0.002411 0.001922 0.005736 0.000299 -0.005849 0Cu 1dx2y2 -0.003270 0.015081 0.006904 -0.011079 -0.003342 -0.002513 0Cu 1dxy -0.007016 -0.025598 0.000500 -0.014440 -0.003089 0.022257 0Cu 2dz2 0.008904 -0.000853 -0.001026 0.001630 0.003406 0.001279 0Cu 2dxz -0.014994 -0.008943 0.001058 0.002618 -0.002427 -0.003157 0Cu 2dyz -0.000523 0.003749 0.000832 0.002784 -0.001475 -0.003178 0Cu 2dx2y2 -0.002826 0.012290 0.001913 -0.002256 -0.002781 -0.003660 0Cu 2dxy -0.005287 -0.015409 -0.001007 -0.007631 -0.000488 0.007680 0Cu 3dz2 -0.022080 0.026831 -0.000042 0.000376 -0.018841 -0.022664 0Cu 3dxz 0.049644 0.036359 -0.009084 -0.005584 0.031887 0.007295 0Cu 3dyz -0.000616 -0.019676 0.004903 -0.000549 0.010267 0.003410 0Cu 3dx2y2 0.008662 -0.034975 -0.006832 -0.006225 0.016951 0.002621 0Cu 3dxy 0.011066 0.028314 0.003960 0.008154 -0.005796 0.016143 0Cu 4pz 0.897825 0.218248 -0.107122 -0.121579 0.190097 0.117597 0Cu 4px 0.295997 -0.461196 0.077980 0.324822 0.184594 0.080097 0Cu 4py 0.043916 0.137663 0.133688 0.417191 -0.073168 -0.004959 0Cu 4dz2 0.551649 -0.730285 -0.089131 0.858932 0.405464 -0.136646 0Cu 4dxz -0.791035 -0.514139 -0.097047 1.200879 0.358517 -0.485701 0Cu 4dyz 0.236844 -0.228699 -0.033841 0.119648 0.348575 0.048272 0Cu 4dx2y2 -0.255097 0.768978 0.297600 -1.754111 -0.651665 0.747638 0Cu 4dxy 0.246389 0.214960 -0.015043 -0.411642 -0.074680 0.188272 0Cu 1f0 -0.000005 -0.000230 -0.000024 -0.000229 -0.000017 0.000054 0Cu 1f+1 0.000212 0.000138 0.000060 0.000043 0.000078 -0.000095 0Cu 1f-1 0.000312 -0.000121 0.000129 -0.000123 -0.000176 0.000042 0Cu 1f+2 -0.000338 0.000243 0.000253 -0.000069 0.000033 -0.000126 0Cu 1f-2 0.000062 0.000023 0.000063 -0.000120 0.000067 -0.000005 0Cu 1f+3 0.000267 0.000568 0.000081 0.000078 0.000014 -0.000259 0Cu 1f-3 -0.000044 0.000241 0.000205 0.000083 0.000040 -0.000136 1Cu 1s 0.000089 -0.005060 0.000626 0.002081 0.000438 0.001411 1Cu 2s -0.000216 0.018757 -0.002514 -0.007150 -0.001045 -0.006259 1Cu 3s 0.000811 -0.034984 0.003951 0.015341 0.004016 0.008011 1Cu 4s 0.000137 -0.090570 0.010903 0.029687 0.000346 0.038897 1Cu 5s -0.042930 0.298525 -0.330056 0.697348 0.357354 -0.691036 1Cu 6s 0.062845 0.990868 0.346630 -0.418270 0.155915 -1.033410 1Cu 1pz -0.032191 0.006629 -0.000763 -0.002413 0.017734 0.013322 1Cu 1px -0.009057 0.000482 0.011216 0.005575 0.010908 -0.003982 1Cu 1py -0.000311 0.014598 -0.002251 0.020615 -0.006798 0.005920 1Cu 2pz 0.090209 -0.018002 0.002860 0.007121 -0.051053 -0.039135 1Cu 2px 0.024975 -0.003880 -0.033783 -0.015785 -0.031772 0.013334 1Cu 2py 0.001118 -0.042191 0.005921 -0.058783 0.019577 -0.017273 1Cu 3pz 0.039530 -0.014447 -0.006901 -0.001310 -0.007126 0.002730 1Cu 3px 0.015661 0.026583 0.011691 -0.004405 -0.000100 -0.019148 1Cu 3py -0.002384 -0.003349 0.007048 -0.014449 0.003021 0.000129 1Cu 1dz2 0.011565 -0.009141 -0.005544 -0.005819 -0.003117 0.007308 1Cu 1dxz -0.017210 0.006834 -0.004141 -0.006401 -0.005673 0.009106 1Cu 1dyz -0.001514 -0.002459 0.001895 -0.005555 -0.000253 0.005764 1Cu 1dx2y2 -0.004001 -0.014774 0.006754 0.011363 0.003274 0.002330 1Cu 1dxy -0.003222 0.025819 0.000625 0.014475 0.003133 -0.022209 1Cu 2dz2 0.008600 0.000195 -0.001031 -0.001958 -0.003162 -0.001093 1Cu 2dxz -0.013800 0.009873 0.001090 -0.002006 0.002418 0.002957 1Cu 2dyz -0.001004 -0.003729 0.000746 -0.002660 0.001420 0.003096 1Cu 2dx2y2 -0.003864 -0.011954 0.001826 0.002324 0.002638 0.003623 1Cu 2dxy -0.003084 0.015564 -0.000928 0.007565 0.000375 -0.007587 1Cu 3dz2 -0.024218 -0.023783 -0.000156 -0.000811 0.017701 0.022483 1Cu 3dxz 0.045250 -0.039298 -0.009225 0.001380 -0.032943 -0.005163 1Cu 3dyz 0.000845 0.019530 0.005493 0.000233 -0.009264 -0.003121 1Cu 3dx2y2 0.012568 0.033683 -0.006611 0.007299 -0.015705 -0.003368 1Cu 3dxy 0.007785 -0.028476 0.003605 -0.007401 0.006784 -0.016680 1Cu 4pz -0.877030 0.289402 0.108604 -0.076216 0.199735 0.122419 1Cu 4px -0.314436 -0.432797 -0.084625 0.348290 0.194215 0.072902 1Cu 4py -0.009553 0.141257 -0.134167 0.419848 -0.077522 0.002579 1Cu 4dz2 0.566102 0.692322 -0.066481 -0.878614 -0.399957 0.114123 1Cu 4dxz -0.822281 0.578948 -0.075974 -1.122121 -0.323427 0.475269 1Cu 4dyz 0.247847 0.234559 -0.024850 -0.149029 -0.350621 -0.057604 1Cu 4dx2y2 -0.211650 -0.762292 0.263083 1.736027 0.624964 -0.723711 1Cu 4dxy 0.255963 -0.224023 -0.019589 0.394364 0.069968 -0.182780 1Cu 1f0 -0.000031 -0.000227 0.000022 -0.000225 -0.000013 0.000060 1Cu 1f+1 -0.000198 0.000170 -0.000059 0.000056 0.000089 -0.000096 1Cu 1f-1 -0.000316 -0.000082 -0.000126 -0.000093 -0.000157 0.000040 1Cu 1f+2 0.000354 0.000211 -0.000246 -0.000094 0.000020 -0.000122 1Cu 1f-2 -0.000054 0.000034 -0.000067 -0.000115 0.000081 -0.000004 1Cu 1f+3 -0.000211 0.000586 -0.000068 0.000099 0.000022 -0.000268 1Cu 1f-3 0.000077 0.000238 -0.000202 0.000080 0.000024 -0.000131 2C 1s -0.002009 -0.006045 0.010907 -0.002833 -0.004723 -0.005146 2C 2s -0.004423 -0.015589 0.026951 -0.007952 -0.014546 -0.015379 2C 3s 0.004493 0.101579 -0.139907 0.071013 0.163676 0.172586 2C 4s 0.057901 -0.370189 0.374137 -0.310808 -0.826203 -0.858346 2C 5s -0.401031 1.014406 0.237476 0.238738 2.260723 2.194691 2C 1pz 0.023281 0.082972 -0.132722 0.071248 0.117692 0.128986 2C 1px -0.030754 0.023516 -0.024012 -0.002913 0.018044 0.067335 2C 1py -0.004730 0.048703 -0.080054 0.025746 0.043116 0.056546 2C 2pz 0.129309 0.015896 -0.077770 0.105115 0.072525 0.044033 2C 2px -0.321807 0.098834 -0.012009 -0.127236 -0.040273 0.208034 2C 2py -0.071463 0.014649 -0.005571 -0.045178 -0.082586 -0.066025 2C 3pz -0.199947 -0.457826 0.937274 -0.687970 -0.965938 -0.835266 2C 3px 0.255943 -0.177308 0.198402 0.459728 0.022352 -0.675179 2C 3py -0.041747 -0.428944 0.798616 -0.317928 -0.094024 -0.392527 2C 1dz2 0.003182 -0.002039 0.001691 0.002213 0.001710 -0.002169 2C 1dxz -0.004809 0.001968 0.000168 -0.006292 -0.002252 0.004065 2C 1dyz 0.001849 -0.001403 0.001961 0.000773 -0.002077 -0.004032 2C 1dx2y2 0.002281 -0.002158 0.000266 0.000567 0.001119 -0.000280 2C 1dxy -0.008836 0.003689 0.001382 -0.007927 -0.003585 0.002329 2C 2dz2 0.032494 -0.073625 0.113655 -0.048623 -0.066822 -0.122471 2C 2dxz -0.057221 -0.039341 0.051950 -0.052292 -0.044456 -0.018417 2C 2dyz -0.019923 -0.079825 0.118347 -0.052246 -0.131838 -0.138808 2C 2dx2y2 -0.021561 0.021732 -0.041492 -0.003071 0.037842 0.048435 2C 2dxy -0.009280 -0.025500 0.009551 -0.017872 -0.027618 -0.016895 2C 1f0 -0.003913 -0.000058 0.004567 -0.005402 -0.004633 -0.004567 2C 1f+1 0.002184 -0.003885 0.002098 0.000757 -0.001934 -0.002732 2C 1f-1 0.003675 -0.011808 0.013725 -0.005550 -0.014543 -0.019807 2C 1f+2 0.002657 0.001973 -0.005296 0.003129 0.007149 0.005030 2C 1f-2 -0.004395 -0.004726 0.006311 -0.006267 -0.009501 -0.008551 2C 1f+3 -0.005568 0.001333 0.000830 -0.002036 0.000282 0.003263 2C 1f-3 -0.001406 -0.000234 0.001077 -0.001111 -0.003832 -0.001771 3C 1s 0.002614 0.002776 0.008650 0.006617 -0.006657 -0.002118 3C 2s 0.006323 0.007786 0.024058 0.017746 -0.019481 -0.002053 3C 3s -0.028091 -0.068169 -0.209943 -0.133472 0.203493 -0.090177 3C 4s 0.054243 0.310841 0.903926 0.549807 -0.975436 0.658506 3C 5s 0.373211 -1.420174 -1.315128 -0.765771 2.463953 -1.822667 3C 1pz -0.019316 -0.006291 -0.090004 -0.029266 0.067618 -0.027037 3C 1px -0.008311 -0.028265 -0.051098 -0.045784 0.028571 0.027073 3C 1py 0.023594 0.047585 0.160243 0.106508 -0.164680 0.047532 3C 2pz 0.003189 0.056546 -0.031065 0.114651 -0.027035 -0.036515 3C 2px -0.089101 -0.030877 0.061043 -0.114821 -0.125727 0.216283 3C 2py -0.010305 0.036834 0.083398 0.051630 -0.125642 0.027081 3C 3pz 0.032176 -0.037300 0.809660 0.031457 -0.563976 0.086580 3C 3px 0.716501 -0.160380 0.395267 0.815042 -0.124928 -0.307482 3C 3py -0.120388 -0.373310 -1.183258 -0.944089 1.059529 -0.422680 3C 1dz2 0.000715 0.000445 -0.002801 0.004161 0.003200 -0.002644 3C 1dxz -0.001544 0.001233 0.001432 -0.004599 -0.002151 0.004158 3C 1dyz -0.002067 -0.000035 -0.002088 -0.004809 0.002012 0.000013 3C 1dx2y2 -0.002749 0.002307 -0.000383 -0.004411 -0.001312 0.002656 3C 1dxy 0.004267 -0.001604 -0.002543 0.004356 0.003288 -0.003518 3C 2dz2 0.016147 -0.008627 -0.035121 -0.017424 0.048547 0.004280 3C 2dxz -0.021433 0.026450 0.063647 0.036914 -0.050131 0.018747 3C 2dyz -0.047743 -0.050821 -0.129533 -0.116741 0.136649 -0.041027 3C 2dx2y2 -0.057199 -0.017935 -0.129479 -0.080985 0.123381 -0.022605 3C 2dxy 0.048374 -0.036139 -0.112573 -0.032402 0.106920 -0.049718 3C 1f0 -0.000762 -0.003433 -0.011745 -0.005038 0.013590 -0.006283 3C 1f+1 0.000771 0.000611 0.004580 0.000549 -0.003762 0.005632 3C 1f-1 -0.001131 0.000117 0.002391 -0.000910 -0.003850 0.002717 3C 1f+2 -0.004010 -0.005647 -0.016275 -0.011503 0.017292 -0.006618 3C 1f-2 0.000378 -0.003114 -0.009788 -0.003889 0.009178 -0.005279 3C 1f+3 -0.000251 0.004272 0.011173 0.009984 -0.010378 0.002037 3C 1f-3 -0.003061 -0.000411 -0.003380 -0.002064 0.003196 -0.000767 4C 1s -0.000707 0.012358 -0.028235 0.007344 0.011947 0.010645 4C 2s -0.001522 0.028291 -0.063936 0.016387 0.027101 0.024142 4C 3s 0.000829 -0.109156 0.189643 -0.043707 -0.116399 -0.100138 4C 4s 0.027558 0.164831 -0.004606 -0.038682 0.229028 0.121932 4C 5s -0.156563 1.107253 -2.039649 1.099862 1.086408 1.467742 4C 1pz 0.065910 0.058387 -0.078245 0.079876 0.094984 0.116481 4C 1px -0.160164 0.038847 -0.021935 -0.047107 -0.014807 0.080724 4C 1py -0.017544 0.045407 -0.030246 0.022469 0.079415 0.100916 4C 2pz 0.086347 -0.069798 -0.007830 0.006527 -0.061051 0.070300 4C 2px -0.222509 0.323354 -0.049163 0.094813 0.039600 -0.271310 4C 2py -0.020664 0.005624 0.076641 -0.029487 0.088468 -0.052030 4C 3pz -0.580629 -0.197270 0.830418 -0.168672 0.325599 0.087415 4C 3px 0.842228 0.695073 0.176096 -1.159810 -0.295857 -0.139767 4C 3py -0.035379 0.411068 0.164092 -0.177568 -0.382862 -0.015013 4C 1dz2 -0.009001 0.004571 -0.002884 -0.001433 -0.000675 0.011255 4C 1dxz 0.017619 0.003219 0.002630 0.015476 0.007604 -0.007042 4C 1dyz 0.000755 0.004264 -0.008578 0.001258 0.005349 0.006265 4C 1dx2y2 -0.001313 -0.003472 -0.005708 -0.003093 -0.004493 -0.007210 4C 1dxy 0.015035 0.000746 -0.005727 0.008408 0.004974 -0.011283 4C 2dz2 -0.038898 0.046089 -0.068869 0.006699 0.071045 0.152268 4C 2dxz 0.068442 0.067273 -0.013672 0.084687 0.066923 -0.045256 4C 2dyz 0.014011 0.077174 -0.130799 0.056828 0.147638 0.163544 4C 2dx2y2 0.007618 -0.004493 -0.032594 -0.011767 -0.033035 -0.082595 4C 2dxy 0.013890 0.080811 -0.055666 0.033126 0.049647 -0.049451 4C 1f0 -0.002198 -0.002972 0.003942 0.002211 -0.002436 -0.002959 4C 1f+1 0.002809 -0.001855 0.008321 -0.001624 -0.004574 -0.003441 4C 1f-1 -0.000862 -0.009645 0.011113 -0.005481 -0.011057 -0.007546 4C 1f+2 0.000494 0.002624 -0.010347 -0.001887 0.003920 0.010474 4C 1f-2 0.002025 0.003772 0.003008 -0.001360 -0.003161 -0.008082 4C 1f+3 0.000636 -0.002950 0.001684 -0.006073 -0.003110 0.003367 4C 1f-3 -0.000200 -0.006742 0.006092 -0.003183 -0.004624 0.005894 5C 1s -0.004595 -0.007704 -0.034358 -0.011497 0.014582 -0.003201 5C 2s -0.010349 -0.017419 -0.077522 -0.025832 0.033232 -0.007143 5C 3s 0.024698 0.066307 0.219713 0.099735 -0.135309 0.037299 5C 4s 0.044692 -0.071823 0.093938 -0.156183 0.185894 -0.106611 5C 5s -0.125644 -0.506795 -2.170866 -1.768220 1.703676 -0.037625 5C 1pz 0.026673 -0.023429 -0.054712 -0.049122 0.098702 -0.058592 5C 1px -0.092623 -0.002908 0.001627 -0.097430 0.021089 0.039599 5C 1py 0.007205 0.032398 0.101640 0.081748 -0.158489 0.035194 5C 2pz 0.098126 -0.124080 0.074639 -0.074337 -0.077738 0.031012 5C 2px -0.211269 0.278192 0.079952 0.052002 0.090165 -0.271065 5C 2py -0.028914 0.010442 -0.024690 0.024914 0.006999 -0.105838 5C 3pz 0.238775 -0.398786 0.232707 0.768296 0.194799 0.374691 5C 3px -0.011404 0.843810 0.028224 -0.877181 0.071556 -0.156474 5C 3py -0.539847 0.753460 -0.792593 -0.494126 0.092314 0.061620 5C 1dz2 -0.002013 -0.002665 0.007602 -0.008328 -0.001178 0.005051 5C 1dxz 0.005358 -0.002219 -0.000156 0.001162 0.008886 -0.005948 5C 1dyz 0.006762 0.003447 0.008111 0.009020 -0.001348 -0.004219 5C 1dx2y2 0.006521 0.003896 -0.003823 0.013467 -0.005908 -0.009072 5C 1dxy -0.008846 -0.001328 0.005899 -0.006182 -0.011830 0.011562 5C 2dz2 0.003729 -0.012600 0.081616 0.009491 -0.040722 0.040685 5C 2dxz -0.000669 0.013554 -0.022492 -0.025014 0.085582 -0.063577 5C 2dyz 0.016194 0.099378 0.159350 0.127672 -0.129516 0.013364 5C 2dx2y2 0.013716 0.052179 0.068675 0.097325 -0.094022 -0.009607 5C 2dxy 0.022860 -0.044903 0.104186 0.015406 -0.155678 0.151842 5C 1f0 -0.002798 0.002198 -0.006816 -0.001323 0.009738 -0.008024 5C 1f+1 0.001350 -0.002583 0.002928 -0.002473 -0.002656 0.005557 5C 1f-1 0.000453 0.002813 -0.002428 -0.000199 0.002376 -0.002321 5C 1f+2 0.001336 -0.002515 -0.009222 -0.009183 0.006648 -0.001548 5C 1f-2 -0.001539 -0.009231 -0.011085 -0.007881 0.004950 0.004185 5C 1f+3 0.003241 0.002808 0.011307 0.001940 -0.009735 0.006522 5C 1f-3 0.001285 -0.000433 -0.008614 -0.004883 0.003931 -0.002138 6C 1s -0.003118 0.008475 -0.034166 0.011624 -0.015210 0.003140 6C 2s -0.007044 0.019198 -0.077099 0.026149 -0.034567 0.006962 6C 3s 0.015079 -0.073806 0.218672 -0.099590 0.137490 -0.035846 6C 4s 0.042677 0.087154 0.090757 0.146933 -0.174186 0.101127 6C 5s -0.018756 0.525863 -2.160141 1.722800 -1.781395 0.062185 6C 1pz -0.027571 -0.022939 0.054083 -0.045905 0.098733 -0.060333 6C 1px 0.088270 -0.010962 -0.001032 -0.102060 0.020249 0.041299 6C 1py -0.002383 0.034031 -0.100522 0.080941 -0.159024 0.036086 6C 2pz -0.107853 -0.119928 -0.073589 -0.063625 -0.077361 0.027748 6C 2px 0.240599 0.265570 -0.078732 0.042675 0.086049 -0.273856 6C 2py 0.030138 0.009758 0.023426 0.021796 0.005410 -0.106591 6C 3pz -0.232136 -0.396035 -0.247114 0.773119 0.193062 0.396015 6C 3px 0.016605 0.828490 -0.014362 -0.868337 0.054578 -0.166237 6C 3py 0.573648 0.753552 0.807281 -0.543219 0.104557 0.050339 6C 1dz2 -0.001448 0.002721 0.007598 0.008406 0.001279 -0.005084 6C 1dxz 0.005238 0.001757 -0.000094 -0.001628 -0.008945 0.006256 6C 1dyz 0.005913 -0.004208 0.008157 -0.009309 0.001286 0.004356 6C 1dx2y2 0.005618 -0.004455 -0.003853 -0.013636 0.005813 0.009105 6C 1dxy -0.008148 0.002039 0.005776 0.006733 0.011956 -0.011837 6C 2dz2 0.004829 0.010387 0.081220 -0.008103 0.042619 -0.040655 6C 2dxz -0.002116 -0.015916 -0.022034 0.025669 -0.084580 0.064339 6C 2dyz 0.002622 -0.104222 0.158196 -0.127276 0.132115 -0.012374 6C 2dx2y2 0.005864 -0.053992 0.067784 -0.100225 0.093707 0.011624 6C 2dxy 0.028018 0.043243 0.102949 -0.016799 0.155111 -0.154305 6C 1f0 0.003011 0.002005 0.006717 -0.001522 0.009736 -0.008103 6C 1f+1 -0.001780 -0.002386 -0.002916 -0.002482 -0.002650 0.005610 6C 1f-1 -0.000242 0.002870 0.002433 -0.000209 0.002417 -0.002274 6C 1f+2 -0.001904 -0.002561 0.009205 -0.009001 0.006800 -0.001558 6C 1f-2 0.000379 -0.009813 0.011016 -0.007914 0.005118 0.004380 6C 1f+3 -0.003068 0.003348 -0.011226 0.001954 -0.009826 0.006489 6C 1f-3 -0.001532 -0.000677 0.008606 -0.004678 0.004061 -0.002037 7C 1s -0.002496 -0.012016 -0.028176 -0.007263 -0.011829 -0.010718 7C 2s -0.005582 -0.027495 -0.063819 -0.016191 -0.026791 -0.024313 7C 3s 0.013160 0.106424 0.190077 0.044291 0.115273 0.099323 7C 4s 0.023724 -0.163875 -0.009953 0.028430 -0.230835 -0.111115 7C 5s -0.391247 -1.084886 -2.032561 -1.084130 -1.136999 -1.457769 7C 1pz -0.057575 0.061809 0.078464 0.084031 0.093489 0.116062 7C 1px 0.159972 0.025427 0.022920 -0.054324 -0.015893 0.081272 7C 1py 0.021476 0.042251 0.030440 0.022423 0.076967 0.100823 7C 2pz -0.095677 -0.062971 0.008548 0.017484 -0.051442 0.069266 7C 2px 0.256876 0.304436 0.051585 0.080320 0.037385 -0.279695 7C 2py 0.019652 0.004963 -0.077101 -0.026677 0.091001 -0.058053 7C 3pz 0.514390 -0.211927 -0.828529 -0.187086 0.296035 0.073252 7C 3px -0.845548 0.753960 -0.166212 -1.138647 -0.310976 -0.169515 7C 3py 0.022652 0.418234 -0.151524 -0.185279 -0.399827 -0.029470 7C 1dz2 -0.009253 -0.003710 -0.002939 0.001757 0.000761 -0.011229 7C 1dxz 0.016412 -0.004758 0.002713 -0.016486 -0.007773 0.007217 7C 1dyz 0.000390 -0.004125 -0.008610 -0.001509 -0.005328 -0.006168 7C 1dx2y2 -0.001045 0.003512 -0.005655 0.003279 0.004383 0.007135 7C 1dxy 0.014262 -0.002021 -0.005714 -0.009164 -0.005261 0.011374 7C 2dz2 -0.043304 -0.041227 -0.069755 -0.003467 -0.066806 -0.156940 7C 2dxz 0.055693 -0.071588 -0.013034 -0.084300 -0.062132 0.046578 7C 2dyz 0.003908 -0.074903 -0.130715 -0.056873 -0.143029 -0.164906 7C 2dx2y2 0.008885 0.001842 -0.032446 0.009181 0.027492 0.085634 7C 2dxy 0.004815 -0.081356 -0.055763 -0.033260 -0.049257 0.053421 7C 1f0 0.002108 -0.003131 -0.003979 0.002031 -0.002496 -0.002934 7C 1f+1 -0.003001 -0.001656 -0.008327 -0.001578 -0.004760 -0.003254 7C 1f-1 -0.000223 -0.009514 -0.011166 -0.005474 -0.010719 -0.007488 7C 1f+2 -0.000531 0.002527 0.010403 -0.001750 0.004041 0.010577 7C 1f-2 -0.001747 0.003983 -0.002910 -0.001347 -0.003147 -0.008159 7C 1f+3 -0.001246 -0.002870 -0.001607 -0.005927 -0.003007 0.003445 7C 1f-3 -0.000609 -0.006786 -0.006097 -0.003290 -0.004831 0.006304 8C 1s 0.002127 -0.002983 0.008717 -0.006607 0.006622 0.001981 8C 2s 0.004985 -0.008382 0.024142 -0.017723 0.019513 0.001751 8C 3s -0.017349 0.073931 -0.207709 0.134010 -0.206808 0.089950 8C 4s 0.008691 -0.335993 0.887530 -0.553420 0.997028 -0.651746 8C 5s 0.514443 1.492159 -1.256532 0.739051 -2.499605 1.789692 8C 1pz 0.017376 -0.009915 0.089461 -0.028873 0.068357 -0.027696 8C 1px 0.003908 -0.030140 0.050923 -0.045936 0.030193 0.027929 8C 1py -0.015804 0.051882 -0.158983 0.106585 -0.165665 0.047657 8C 2pz 0.005222 0.052567 0.030857 0.119251 -0.026470 -0.040089 8C 2px 0.078721 -0.038852 -0.059650 -0.119321 -0.122419 0.221738 8C 2py 0.015483 0.037022 -0.082445 0.049831 -0.125472 0.027998 8C 3pz -0.040722 -0.034597 -0.806088 0.034212 -0.580194 0.089149 8C 3px -0.680806 -0.100438 -0.401095 0.853992 -0.125350 -0.309103 8C 3py 0.055329 -0.383405 1.175605 -0.936722 1.087650 -0.433955 8C 1dz2 0.000389 -0.000473 -0.002738 -0.004132 -0.003209 0.002669 8C 1dxz -0.001359 -0.001149 0.001404 0.004751 0.002215 -0.004316 8C 1dyz -0.001839 0.000224 -0.002091 0.004990 -0.001914 -0.000103 8C 1dx2y2 -0.002671 -0.002014 -0.000442 0.004496 0.001292 -0.002718 8C 1dxy 0.004053 0.001267 -0.002458 -0.004577 -0.003343 0.003556 8C 2dz2 0.017117 0.007588 -0.034834 0.016831 -0.049456 -0.004763 8C 2dxz -0.024746 -0.025487 0.063165 -0.035620 0.051382 -0.018268 8C 2dyz -0.039491 0.057461 -0.128338 0.117389 -0.136906 0.041491 8C 2dx2y2 -0.052473 0.023719 -0.128332 0.084399 -0.123189 0.021890 8C 2dxy 0.051431 0.033918 -0.112090 0.029534 -0.109620 0.049981 8C 1f0 0.000350 -0.003623 0.011489 -0.005082 0.013514 -0.006171 8C 1f+1 -0.000689 0.000825 -0.004447 0.000417 -0.003886 0.005717 8C 1f-1 0.001080 0.000013 -0.002400 -0.000851 -0.003991 0.002762 8C 1f+2 0.003089 -0.006262 0.016085 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-0.013965 0.013740 34O 2dxz -0.003373 -0.006201 0.001108 0.000052 0.003187 -0.001145 34O 2dyz 0.001786 0.002178 -0.009534 -0.005535 -0.009818 0.010226 34O 2dx2y2 0.007464 0.009606 0.015241 0.001714 0.010096 -0.025857 34O 2dxy 0.005771 -0.003870 -0.011502 -0.002668 -0.016443 0.013356 34O 1f0 0.000149 0.000153 -0.000089 -0.000140 -0.000418 0.000396 34O 1f+1 -0.000476 -0.000384 -0.000760 0.000140 -0.001145 0.001687 34O 1f-1 0.000453 -0.000059 0.000261 -0.000246 0.000345 -0.000854 34O 1f+2 0.000215 0.000169 0.000461 -0.000059 0.000591 -0.000126 34O 1f-2 0.000622 0.000090 -0.000276 0.000072 -0.000696 0.000260 34O 1f+3 -0.000733 -0.001204 -0.000718 -0.000367 -0.000281 0.001230 34O 1f-3 0.000412 0.000439 0.000759 -0.000093 0.002033 -0.001400 35O 1s -0.008410 0.001713 0.001404 0.001146 -0.000767 -0.003986 35O 2s -0.019727 0.005148 0.004219 0.002608 -0.001922 -0.010948 35O 3s 0.017786 -0.026772 -0.020658 -0.002013 0.002932 0.039614 35O 4s 0.149769 0.044859 0.036003 -0.043482 -0.031096 -0.073386 35O 5s -0.330850 0.392406 0.214715 0.389761 0.526842 -0.126907 35O 1pz 0.002194 0.018242 -0.017806 -0.032081 -0.013433 0.019857 35O 1px 0.062492 0.007996 -0.054882 -0.022725 -0.018264 0.060927 35O 1py 0.039168 0.024906 -0.035000 -0.057803 -0.014036 0.019154 35O 2pz 0.008886 0.011707 -0.021714 -0.022565 0.003796 0.023855 35O 2px 0.061512 0.028301 -0.041467 0.000761 0.003270 0.015035 35O 2py 0.053704 0.023656 -0.032800 -0.034000 -0.015181 0.003443 35O 3pz -0.148496 0.170275 0.032719 -0.183192 -0.188425 -0.102904 35O 3px 0.193611 0.594133 0.128268 0.045386 0.172001 -0.194503 35O 3py -0.123438 0.374201 0.072295 -0.138871 0.070802 -0.169743 35O 1dz2 -0.000105 0.001354 -0.000236 0.000965 0.000833 -0.000527 35O 1dxz -0.002921 0.002805 0.001565 0.002347 0.002815 0.002731 35O 1dyz -0.004472 0.001402 0.000539 0.002549 0.001742 0.000539 35O 1dx2y2 0.000337 -0.003512 -0.000216 0.000074 -0.002598 -0.000922 35O 1dxy -0.001940 -0.000702 -0.000112 0.000405 0.000413 0.001590 35O 2dz2 0.003053 -0.013641 -0.008815 0.000116 -0.006941 0.016889 35O 2dxz -0.011868 0.004810 0.000901 0.008372 0.002550 -0.000331 35O 2dyz -0.013401 0.005183 0.008325 0.015806 0.012568 -0.002492 35O 2dx2y2 0.003981 0.014791 0.008504 0.003877 0.002965 -0.014721 35O 2dxy -0.016441 0.019321 0.012320 0.012621 0.015079 -0.016534 35O 1f0 -0.000047 -0.000824 -0.000370 -0.001116 -0.000437 -0.000199 35O 1f+1 -0.000531 -0.001268 -0.000572 -0.000306 -0.000226 0.001355 35O 1f-1 -0.000472 -0.000984 -0.000702 -0.000149 -0.000174 0.000548 35O 1f+2 0.000250 0.000195 0.000361 0.000109 0.000558 0.000078 35O 1f-2 -0.000506 0.000798 0.000349 0.001148 0.001110 0.000065 35O 1f+3 -0.000441 0.000112 0.000040 0.000599 0.000245 0.000245 35O 1f-3 -0.000060 -0.002193 -0.000957 -0.000882 -0.001465 0.001445 168 169 170 171 172 173 0.39809 0.40465 0.41186 0.41243 0.41331 0.41516 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000676 0.000380 0.000018 -0.000290 0.000098 -0.000076 0Cu 2s -0.001299 0.002554 0.000472 0.000612 -0.000867 -0.000229 0Cu 3s 0.006769 0.009487 0.001047 -0.002797 -0.000192 -0.001419 0Cu 4s -0.001182 -0.038437 -0.006429 0.000705 0.007558 0.003974 0Cu 5s -0.020417 0.982804 -0.013160 -0.083974 0.226607 -0.085929 0Cu 6s -0.044046 -0.619532 0.070317 -0.126397 -0.349802 0.012987 0Cu 1pz -0.002559 -0.002421 0.008545 0.009774 0.004274 -0.006263 0Cu 1px 0.002113 0.004008 -0.000131 0.006923 -0.005244 -0.003898 0Cu 1py 0.002521 0.002510 0.010792 -0.009513 0.007732 -0.000716 0Cu 2pz 0.007483 0.007304 -0.025756 -0.029236 -0.012323 0.018307 0Cu 2px -0.005724 -0.012685 0.000359 -0.020208 0.012950 0.011073 0Cu 2py -0.006880 -0.007547 -0.032220 0.028509 -0.022424 0.001925 0Cu 3pz -0.000179 -0.002165 0.006394 0.004536 -0.002402 -0.000609 0Cu 3px -0.005265 0.010293 0.000140 -0.001448 0.025864 0.003474 0Cu 3py -0.005629 0.002681 0.004385 -0.006135 -0.000349 0.002058 0Cu 1dz2 0.008206 -0.003228 -0.005725 0.006026 0.023448 -0.006033 0Cu 1dxz 0.008393 -0.002965 0.003538 -0.009674 0.002381 0.006372 0Cu 1dyz 0.003607 0.001283 0.006792 -0.000155 0.000793 -0.023164 0Cu 1dx2y2 -0.003908 0.001328 0.006485 -0.006943 0.028341 0.007825 0Cu 1dxy 0.001801 -0.002234 -0.009498 -0.005165 -0.005753 -0.007439 0Cu 2dz2 0.005077 -0.001404 -0.002424 0.004094 0.006058 -0.002688 0Cu 2dxz 0.007551 -0.001187 0.001446 -0.004460 -0.006407 0.002492 0Cu 2dyz 0.000829 0.000478 0.003356 -0.000650 0.002429 -0.008360 0Cu 2dx2y2 -0.002438 0.001136 0.003740 -0.005277 0.017546 0.007188 0Cu 2dxy 0.000770 -0.001866 -0.004837 -0.001416 -0.005863 -0.001947 0Cu 3dz2 -0.002708 -0.002069 0.003454 -0.006029 0.029434 0.004069 0Cu 3dxz -0.025975 -0.006113 -0.001941 -0.007687 0.046585 0.011787 0Cu 3dyz 0.015356 0.002308 0.001310 0.003108 -0.019335 -0.003171 0Cu 3dx2y2 0.011265 0.003521 -0.006368 0.013074 -0.032802 -0.024188 0Cu 3dxy 0.005772 0.004783 -0.003219 0.000014 0.016215 -0.006747 0Cu 4pz -0.035347 0.019002 0.082163 0.132138 0.107413 -0.000235 0Cu 4px 0.107001 -0.182971 0.019931 0.148278 -0.399483 -0.045900 0Cu 4py 0.133545 -0.071862 0.171239 -0.066838 -0.038071 -0.041596 0Cu 4dz2 -0.119656 0.337084 0.050725 -0.032822 -0.495917 0.282595 0Cu 4dxz -0.185746 0.590277 0.202713 0.191878 0.316141 -0.505307 0Cu 4dyz -0.042953 0.062357 0.125329 0.179119 -0.069408 0.263145 0Cu 4dx2y2 0.012203 -0.707856 -0.069107 0.181236 -0.711265 -0.181679 0Cu 4dxy -0.020029 -0.014160 0.252624 -0.106860 -0.197394 0.117386 0Cu 1f0 0.000358 -0.000171 0.000268 -0.000092 -0.000597 -0.000173 0Cu 1f+1 -0.000245 -0.000055 0.000204 0.000111 -0.000032 -0.000510 0Cu 1f-1 0.000497 -0.000327 0.000581 0.000240 -0.000975 0.000478 0Cu 1f+2 0.000196 -0.000137 -0.000214 -0.000377 -0.000375 -0.000084 0Cu 1f-2 -0.000110 -0.000233 0.000295 -0.000175 -0.000713 -0.000613 0Cu 1f+3 -0.000088 -0.000029 -0.000066 0.000265 0.000571 0.000210 0Cu 1f-3 0.000393 -0.000020 0.000135 -0.000190 -0.000057 0.000190 1Cu 1s 0.000687 0.000417 -0.000047 0.000223 0.000167 -0.000017 1Cu 2s -0.001391 0.002404 -0.000436 -0.000230 -0.001083 -0.000450 1Cu 3s 0.006764 0.009715 -0.001378 0.002564 0.000356 -0.001013 1Cu 4s -0.000364 -0.037606 0.006727 -0.003369 0.008266 0.005040 1Cu 5s -0.038657 0.983128 -0.056590 0.028793 0.250881 -0.077151 1Cu 6s -0.035657 -0.632528 -0.016828 0.207330 -0.316325 0.007350 1Cu 1pz 0.002696 0.002135 0.009307 0.010657 -0.000139 0.006512 1Cu 1px -0.002463 -0.004198 -0.000937 0.005066 0.006959 0.003946 1Cu 1py -0.002227 -0.002408 0.012635 -0.007280 -0.008286 0.000453 1Cu 2pz -0.007868 -0.006447 -0.027921 -0.031700 -0.000033 -0.019018 1Cu 2px 0.006720 0.013251 0.002336 -0.015423 -0.018072 -0.011256 1Cu 2py 0.006013 0.007261 -0.037555 0.022008 0.024157 -0.001073 1Cu 3pz -0.000030 0.002008 0.005792 0.003271 0.004272 0.000366 1Cu 3px 0.005493 -0.010367 0.004263 0.005607 -0.024974 -0.003021 1Cu 3py 0.005666 -0.002796 0.004137 -0.005987 -0.000811 -0.002813 1Cu 1dz2 0.008285 -0.002900 0.001706 -0.012639 0.021332 -0.006410 1Cu 1dxz 0.008859 -0.002725 -0.003644 0.008679 0.004477 0.006682 1Cu 1dyz 0.003448 0.001326 -0.007206 0.000920 0.000100 -0.022245 1Cu 1dx2y2 -0.004190 0.001650 -0.010695 -0.001303 0.028152 0.007944 1Cu 1dxy 0.001778 -0.002445 0.010646 0.006682 -0.002705 -0.006833 1Cu 2dz2 0.005173 -0.001196 0.001118 -0.005833 0.004964 -0.002763 1Cu 2dxz 0.007597 -0.001166 -0.000287 0.006233 -0.004959 0.002777 1Cu 2dyz 0.000639 0.000493 -0.003859 0.000343 0.002248 -0.007795 1Cu 2dx2y2 -0.002595 0.001304 -0.006213 0.000090 0.017688 0.007195 1Cu 2dxy 0.000784 -0.002044 0.006235 0.003024 -0.004487 -0.001774 1Cu 3dz2 -0.003729 -0.002341 -0.006530 -0.002158 0.028761 0.003607 1Cu 3dxz -0.024656 -0.005660 -0.005536 -0.007309 0.046014 0.011040 1Cu 3dyz 0.015816 0.002440 0.001482 0.002434 -0.020481 -0.003815 1Cu 3dx2y2 0.011971 0.003476 0.009748 -0.002764 -0.033919 -0.023710 1Cu 3dxy 0.005690 0.005365 -0.001950 -0.004565 0.015804 -0.006063 1Cu 4pz 0.042253 -0.022788 0.099091 0.161649 -0.052512 0.006302 1Cu 4px -0.114301 0.183031 -0.049974 0.033723 0.427782 0.046582 1Cu 4py -0.130489 0.073342 0.170993 -0.078528 0.045789 0.043004 1Cu 4dz2 -0.089968 0.330111 0.016049 0.164746 -0.504227 0.260498 1Cu 4dxz -0.195738 0.583038 -0.266708 -0.232602 0.213057 -0.530179 1Cu 4dyz -0.021273 0.079480 -0.117436 -0.157015 -0.174628 0.233438 1Cu 4dx2y2 -0.008116 -0.697358 0.205509 0.024868 -0.686588 -0.149670 1Cu 4dxy -0.022797 -0.004517 -0.214776 0.160387 -0.201176 0.123870 1Cu 1f0 -0.000349 0.000167 0.000172 -0.000247 0.000578 0.000148 1Cu 1f+1 0.000240 0.000051 0.000204 0.000077 0.000096 0.000512 1Cu 1f-1 -0.000494 0.000313 0.000397 -0.000027 0.001076 -0.000503 1Cu 1f+2 -0.000194 0.000147 -0.000253 -0.000449 0.000216 0.000056 1Cu 1f-2 0.000102 0.000225 0.000188 -0.000375 0.000677 0.000597 1Cu 1f+3 0.000082 0.000020 0.000015 0.000413 -0.000474 -0.000200 1Cu 1f-3 -0.000395 0.000015 0.000147 -0.000188 0.000028 -0.000209 2C 1s 0.003903 -0.007247 -0.039288 -0.013523 -0.005871 0.028357 2C 2s 0.002200 -0.015408 -0.080863 -0.026327 -0.013262 0.060125 2C 3s 0.234214 0.004494 -0.131125 -0.093461 0.043634 0.005311 2C 4s -1.627250 0.247360 2.489539 1.163772 -0.008140 -1.221301 2C 5s 4.487912 0.110398 -8.210938 -3.828427 -1.590958 5.892701 2C 1pz 0.143729 0.021383 0.039805 0.006181 0.027616 -0.087258 2C 1px 0.032580 0.014182 0.011896 -0.000927 0.019486 -0.038144 2C 1py 0.070347 0.002310 0.018999 -0.030969 0.025265 -0.020546 2C 2pz 0.093723 -0.039833 -0.010077 0.078168 -0.082190 0.028498 2C 2px 0.023391 0.036165 0.009568 -0.003869 0.075954 -0.073392 2C 2py -0.043411 -0.006754 -0.018640 -0.117910 -0.028449 0.163087 2C 3pz -1.018924 -0.109567 -0.272608 -0.128306 -0.501142 0.907481 2C 3px -0.069881 -0.318441 -0.034567 0.063009 -0.443169 0.319512 2C 3py -0.483509 0.710101 -0.219583 0.237551 -0.476291 0.404766 2C 1dz2 -0.001379 0.002869 -0.000092 0.003216 -0.002480 0.000982 2C 1dxz -0.001070 0.002879 -0.000494 0.000992 0.000669 -0.000255 2C 1dyz -0.003402 -0.002733 0.001010 -0.000553 -0.001263 0.003654 2C 1dx2y2 -0.000436 0.002428 -0.000116 0.000585 0.000399 -0.000067 2C 1dxy -0.001303 0.000795 -0.000227 -0.001485 0.001142 0.001027 2C 2dz2 -0.104825 0.037104 -0.045806 0.013977 -0.071876 0.100553 2C 2dxz -0.073999 0.053756 -0.012483 -0.009975 0.010085 0.051276 2C 2dyz -0.139161 -0.092897 -0.065705 0.003197 -0.050466 0.118625 2C 2dx2y2 0.049101 0.040450 0.004967 -0.008935 0.015453 -0.036312 2C 2dxy -0.035912 -0.014571 -0.017483 -0.008490 0.010998 0.023634 2C 1f0 -0.006411 0.001363 0.005430 0.002352 -0.001763 -0.000328 2C 1f+1 -0.003620 -0.003585 -0.002022 0.001337 -0.000220 0.003485 2C 1f-1 -0.023016 -0.000470 0.012194 0.007418 -0.006459 0.002225 2C 1f+2 0.007941 0.004667 -0.002261 -0.004108 0.001908 -0.000211 2C 1f-2 -0.017204 0.004197 0.020206 0.007404 0.000028 -0.007582 2C 1f+3 0.005728 -0.001941 -0.017356 -0.007755 -0.000073 0.011101 2C 1f-3 -0.007547 -0.001310 0.015019 0.008197 0.000772 -0.009845 3C 1s -0.010209 -0.005267 0.013585 -0.040076 -0.004584 -0.018245 3C 2s -0.017863 -0.011667 0.026387 -0.083073 -0.006644 -0.038895 3C 3s -0.148728 0.027055 0.095181 -0.109443 -0.133301 0.011990 3C 4s 1.353523 0.031848 -1.173440 2.379715 1.026298 0.686091 3C 5s -3.369075 0.613155 3.919056 -8.127152 -2.272916 -4.158233 3C 1pz -0.034604 0.012293 0.025131 0.022094 -0.011612 0.011065 3C 1px -0.000746 -0.001575 0.024896 0.009754 -0.067574 0.000356 3C 1py 0.035383 -0.038615 0.002922 -0.057995 0.092329 -0.065766 3C 2pz -0.049108 0.013726 0.089392 -0.035475 0.159025 -0.109415 3C 2px 0.114895 -0.065436 0.107229 -0.038663 -0.211990 -0.120696 3C 2py -0.028871 0.000962 0.066519 -0.001189 0.092126 0.023773 3C 3pz 0.343356 0.651727 -0.151894 -0.274482 0.257074 -0.206494 3C 3px 0.070428 0.199744 -0.149316 -0.137466 0.522995 -0.043250 3C 3py -0.636882 0.337500 -0.126972 0.448747 -0.688850 0.951985 3C 1dz2 -0.002214 -0.002573 0.001046 0.000315 0.001372 0.000362 3C 1dxz 0.002367 -0.002831 0.000857 -0.000021 -0.003236 -0.001542 3C 1dyz 0.000396 0.002423 -0.000441 -0.000566 -0.004185 0.002757 3C 1dx2y2 -0.000001 -0.002817 0.003339 0.000486 -0.003488 -0.000480 3C 1dxy -0.001815 0.000688 0.000071 0.000046 -0.000094 0.001866 3C 2dz2 -0.003888 -0.042090 -0.002497 0.030099 -0.040117 0.016465 3C 2dxz 0.020517 -0.026590 -0.006388 -0.019720 0.034614 -0.033602 3C 2dyz -0.042782 0.103123 0.008751 0.072436 -0.067478 0.085867 3C 2dx2y2 -0.034321 -0.035534 0.010456 0.048767 -0.093561 0.054334 3C 2dxy -0.046541 0.031983 -0.004656 0.048728 -0.027392 0.068621 3C 1f0 -0.006596 0.001599 -0.000038 -0.000156 -0.005086 0.004474 3C 1f+1 0.010729 -0.002381 -0.010010 0.019949 0.003111 0.007305 3C 1f-1 0.004472 0.002633 -0.002322 0.009386 0.003052 0.002320 3C 1f+2 -0.014410 0.000204 0.010114 -0.019499 -0.016268 -0.002612 3C 1f-2 -0.005894 0.005893 0.002852 0.000685 -0.001976 0.003498 3C 1f+3 0.007942 -0.001245 -0.007859 0.010311 0.013052 0.000589 3C 1f-3 0.000013 0.003514 0.000115 0.005308 0.000127 0.003644 4C 1s 0.019622 0.000615 -0.011835 -0.005360 0.008054 0.005700 4C 2s 0.043850 0.002812 -0.024629 -0.011490 0.019229 0.011667 4C 3s -0.098951 -0.046066 -0.042367 0.029053 -0.132792 0.012875 4C 4s -0.304192 0.204414 0.859206 0.052107 0.424058 -0.245582 4C 5s 0.810556 -0.804082 2.175416 0.663998 2.182331 -2.569740 4C 1pz 0.121986 -0.034609 0.121228 0.031982 0.041888 -0.167598 4C 1px 0.015853 -0.018748 0.020317 -0.010592 0.039921 -0.006801 4C 1py 0.068178 0.116577 0.092311 0.001573 -0.010024 -0.109459 4C 2pz -0.071379 -0.232079 0.245652 0.037219 0.092073 -0.058492 4C 2px -0.096703 -0.102545 0.017698 -0.018618 0.190367 -0.021099 4C 2py -0.134414 0.364011 0.167043 0.042056 0.004953 -0.053352 4C 3pz -0.120382 1.134393 -0.459113 -0.168324 -0.836507 1.306573 4C 3px -0.199951 0.592458 -0.237375 -0.012663 -0.019893 0.027154 4C 3py 0.009022 -0.894759 -0.346524 -0.215060 -0.141884 0.752731 4C 1dz2 0.003091 -0.001300 0.009602 -0.000803 0.001804 -0.005732 4C 1dxz 0.004592 -0.003532 0.006827 0.004207 -0.004479 -0.006296 4C 1dyz 0.004223 0.003968 0.009833 0.003681 -0.000882 -0.004744 4C 1dx2y2 -0.004610 -0.002595 -0.009388 -0.006168 0.002600 0.009836 4C 1dxy -0.000527 -0.002009 -0.001200 0.000857 -0.001422 0.001888 4C 2dz2 0.158811 -0.030450 -0.008124 -0.047401 0.004667 -0.076151 4C 2dxz 0.052705 -0.006673 -0.018579 -0.011365 0.036001 -0.079275 4C 2dyz 0.153110 0.079682 -0.005371 -0.030985 0.089912 -0.101761 4C 2dx2y2 -0.097998 -0.062815 0.035571 -0.021127 0.054301 0.104488 4C 2dxy -0.001590 -0.001507 0.015098 -0.013816 0.049461 -0.014422 4C 1f0 -0.000054 -0.005169 -0.002102 0.001224 -0.004058 -0.000200 4C 1f+1 0.001677 -0.001179 -0.005945 0.001647 -0.007660 -0.001329 4C 1f-1 -0.012014 -0.003184 0.000748 0.003445 -0.006400 0.006784 4C 1f+2 0.003934 -0.002827 0.004444 -0.002562 0.008575 -0.000689 4C 1f-2 -0.004461 -0.004722 -0.000174 0.001490 -0.001008 0.001048 4C 1f+3 -0.001692 0.002677 0.001652 0.000403 -0.001591 0.000612 4C 1f-3 0.005853 -0.001773 -0.005707 0.000616 -0.009802 -0.001416 5C 1s -0.016442 0.003105 0.003898 -0.009346 -0.006571 -0.004443 5C 2s -0.036197 0.008283 0.008188 -0.019113 -0.014013 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0.000209 -0.012266 0.012283 -0.004401 5C 1dxy 0.002124 -0.002429 0.004110 -0.009036 -0.002978 -0.003696 5C 2dz2 0.034515 0.048913 -0.030989 -0.027349 -0.001714 0.019491 5C 2dxz -0.013928 0.032677 0.002221 -0.007005 -0.103455 0.054768 5C 2dyz 0.072373 -0.084315 -0.020958 -0.020236 0.048045 -0.096381 5C 2dx2y2 0.039254 0.013198 -0.040225 0.007969 0.133933 -0.082186 5C 2dxy 0.088284 -0.034517 -0.013620 -0.008247 0.028500 -0.044992 5C 1f0 -0.005549 0.000787 0.002291 -0.002473 -0.005943 0.002477 5C 1f+1 0.000888 -0.002508 0.000937 -0.004860 -0.006808 0.000328 5C 1f-1 -0.001058 -0.006218 0.000082 0.000589 -0.003073 -0.000878 5C 1f+2 -0.003996 0.005518 0.002304 0.001000 -0.005926 0.004479 5C 1f-2 -0.003523 0.001381 0.001515 0.003622 0.000706 0.003479 5C 1f+3 0.004174 -0.004807 -0.001563 -0.004736 -0.002628 -0.003503 5C 1f-3 -0.002917 0.002303 0.000213 0.004853 0.005542 0.000944 6C 1s -0.016194 0.003036 -0.002746 0.011312 -0.004327 -0.003880 6C 2s -0.035634 0.008143 -0.005752 0.023351 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0.008897 0.004713 0.005532 0.009856 7C 1dxy -0.000280 -0.001918 0.001366 -0.000659 -0.001396 0.002139 7C 2dz2 0.160016 -0.029184 0.002925 0.046151 0.019713 -0.077361 7C 2dxz 0.053394 -0.006439 0.004826 0.001170 0.040468 -0.076126 7C 2dyz 0.155719 0.081472 -0.012980 0.008355 0.096194 -0.100214 7C 2dx2y2 -0.098110 -0.063701 -0.039893 0.001952 0.051200 0.105789 7C 2dxy -0.001680 -0.000241 -0.024729 -0.000476 0.048682 -0.011580 7C 1f0 0.000071 0.005329 -0.002631 0.000121 0.003885 0.000305 7C 1f+1 -0.001647 0.001225 -0.006937 -0.000428 0.006931 0.001543 7C 1f-1 0.012174 0.003245 -0.000670 0.001668 0.007190 -0.006641 7C 1f+2 -0.003921 0.002627 0.005762 -0.000157 -0.008267 0.000566 7C 1f-2 0.004562 0.004772 -0.000202 0.001326 0.001320 -0.001082 7C 1f+3 0.001788 -0.002596 0.001230 -0.000093 0.001784 -0.000617 7C 1f-3 -0.005813 0.001917 -0.007104 -0.002063 0.008643 0.001670 8C 1s -0.010327 -0.005636 -0.013528 0.040418 0.004683 -0.016643 8C 2s -0.018222 -0.012472 -0.026753 0.082978 0.012688 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0.006145 0.059537 9C 3s 0.239270 0.004676 0.118247 0.072781 0.085781 0.005306 9C 4s -1.683185 0.270858 -2.444881 -1.000280 -0.683466 -1.210118 9C 5s 4.736793 -0.001879 8.303737 3.635418 0.669807 5.865744 9C 1pz -0.144892 -0.024108 0.046522 0.009790 -0.019505 0.084594 9C 1px -0.032936 -0.015020 0.016687 0.003551 -0.016237 0.041743 9C 1py -0.071790 -0.002826 0.024372 -0.023028 -0.028493 0.021727 9C 2pz -0.094266 0.036821 -0.024667 0.053812 0.097597 -0.035571 9C 2px -0.022568 -0.036693 0.023737 0.015681 -0.068914 0.091320 9C 2py 0.038403 0.011723 -0.026631 -0.112932 -0.001029 -0.155911 9C 3pz 1.009713 0.139032 -0.342539 -0.206930 0.409204 -0.907259 9C 3px 0.060574 0.309317 -0.103558 -0.043999 0.455994 -0.320494 9C 3py 0.476040 -0.709333 -0.313020 0.108943 0.497277 -0.407191 9C 1dz2 -0.001329 0.002849 0.000586 -0.002380 -0.003216 0.000951 9C 1dxz -0.001185 0.002947 0.000407 -0.001093 0.000560 -0.000298 9C 1dyz -0.003378 -0.002802 -0.000706 0.000701 -0.001286 0.003635 9C 1dx2y2 -0.000407 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-0.000531 0.000794 -0.000060 30O 1f+2 -0.000137 0.000130 -0.000041 -0.000172 0.001255 -0.000141 30O 1f-2 -0.000061 0.000469 -0.000223 0.001363 0.000291 0.000717 30O 1f+3 -0.000276 -0.000639 0.000413 -0.001226 -0.000039 -0.000780 30O 1f-3 -0.000525 0.000130 0.000115 0.000015 0.001045 0.000249 31O 1s 0.000306 0.002860 0.001705 -0.003797 -0.004865 0.004210 31O 2s 0.000440 0.006716 0.004062 -0.008864 -0.011670 0.010140 31O 3s 0.004770 -0.005980 -0.004446 0.002994 0.017724 -0.012051 31O 4s -0.042265 -0.037807 -0.032443 0.081683 0.058043 -0.058161 31O 5s 0.020732 -0.213319 0.030648 0.330306 -0.245824 0.012125 31O 1pz 0.009477 -0.017469 -0.014357 0.035002 -0.014689 -0.004404 31O 1px 0.021982 0.003981 0.040307 -0.082297 -0.048886 0.050181 31O 1py -0.010379 -0.003856 0.000760 -0.002203 0.040160 0.021062 31O 2pz 0.005148 -0.015538 -0.016714 0.068705 -0.048925 -0.005607 31O 2px 0.027054 0.007536 0.042753 -0.105960 -0.037874 0.055868 31O 2py -0.006446 0.025396 0.001179 -0.029848 0.068658 0.026303 31O 3pz -0.017244 -0.032292 0.004504 0.051819 0.161780 -0.094206 31O 3px 0.015701 0.118713 0.033509 -0.292896 0.074422 0.151690 31O 3py 0.028318 -0.199950 0.017612 -0.078541 0.027183 0.099940 31O 1dz2 0.000436 -0.002675 -0.000263 0.001066 -0.000016 -0.000788 31O 1dxz -0.001029 0.002220 0.000534 0.001956 0.002171 -0.001159 31O 1dyz 0.000507 0.001174 0.000656 -0.000785 -0.001597 0.000763 31O 1dx2y2 0.001080 0.000583 0.000524 -0.003561 -0.002008 0.003060 31O 1dxy 0.001479 0.001479 0.000719 -0.002483 0.001080 0.000911 31O 2dz2 -0.003506 0.006558 -0.002099 0.003572 0.008233 0.001041 31O 2dxz -0.003034 0.009011 -0.000859 0.001894 0.006483 0.001896 31O 2dyz 0.001993 -0.003474 0.001466 -0.010854 -0.009422 -0.000506 31O 2dx2y2 0.009109 0.005567 0.006908 -0.016197 -0.011280 0.010841 31O 2dxy 0.002887 0.003733 0.002597 0.003920 -0.008804 -0.001343 31O 1f0 -0.000609 0.000430 -0.000196 0.000397 0.000414 0.000422 31O 1f+1 0.000236 -0.000345 -0.000105 -0.000401 -0.000350 -0.000034 31O 1f-1 0.000160 -0.000613 -0.000537 -0.000282 -0.000985 0.000063 31O 1f+2 0.000148 -0.000122 0.000152 0.000175 -0.001248 0.000143 31O 1f-2 0.000078 -0.000467 -0.000206 0.001423 0.000006 -0.000700 31O 1f+3 0.000280 0.000650 0.000438 -0.001220 -0.000211 0.000737 31O 1f-3 0.000553 -0.000113 0.000264 0.000305 -0.001011 -0.000258 32O 1s -0.005089 -0.005466 0.002485 -0.002583 0.006598 0.003784 32O 2s -0.011129 -0.013128 0.005815 -0.005528 0.013575 0.008399 32O 3s -0.008738 0.016254 -0.005288 -0.005345 0.027699 0.002415 32O 4s 0.147345 0.052793 -0.045556 0.087982 -0.278951 -0.103787 32O 5s 0.081117 0.321778 -0.022545 -0.047376 0.130043 -0.018323 32O 1pz -0.010499 0.008650 -0.008468 -0.024652 0.003776 -0.082476 32O 1px -0.011714 -0.008233 0.004055 -0.009538 -0.001645 -0.025656 32O 1py 0.039683 -0.001126 -0.020444 0.018272 -0.088823 -0.018446 32O 2pz -0.022217 0.026998 -0.010086 -0.039464 0.018178 -0.188792 32O 2px -0.021566 -0.038589 0.018227 -0.011539 -0.031944 -0.061594 32O 2py 0.100608 -0.001766 -0.018401 0.031104 -0.213117 -0.043739 32O 3pz 0.046015 -0.022840 -0.074906 -0.004059 -0.127422 -0.311508 32O 3px -0.245649 0.180903 -0.109083 -0.142707 0.567721 -0.012337 32O 3py 0.051420 0.109660 -0.036516 0.072533 0.076307 -0.008642 32O 1dz2 -0.003355 -0.001094 0.000137 -0.001205 0.004565 0.005116 32O 1dxz -0.003134 -0.000396 -0.000260 -0.000616 0.004403 -0.002918 32O 1dyz 0.000169 -0.000636 0.000391 0.000413 -0.000080 0.008093 32O 1dx2y2 0.000085 0.000222 0.000092 0.000334 -0.000767 -0.001800 32O 1dxy 0.002795 0.000098 0.001228 0.000726 -0.004545 0.001856 32O 2dz2 0.000623 0.002538 0.000646 -0.002241 -0.009353 -0.018845 32O 2dxz 0.003631 -0.004289 0.001654 0.007047 -0.007115 0.021421 32O 2dyz 0.000625 0.004371 -0.005091 -0.003997 0.001464 -0.017903 32O 2dx2y2 -0.001534 0.006706 -0.000414 0.001068 -0.003193 0.006954 32O 2dxy -0.010406 -0.005613 0.001919 -0.003031 0.004974 -0.003570 32O 1f0 0.001502 0.000708 -0.000206 0.000203 -0.001610 -0.001551 32O 1f+1 -0.001172 -0.000228 -0.000008 -0.000548 0.000933 -0.001095 32O 1f-1 0.001894 0.001265 -0.000428 0.000392 -0.002760 -0.002632 32O 1f+2 -0.001060 -0.000455 -0.000029 -0.000351 0.001201 0.000573 32O 1f-2 0.001497 0.000302 0.000044 0.000783 -0.001513 0.002065 32O 1f+3 -0.000164 -0.000264 0.000314 -0.000263 0.000426 -0.000235 32O 1f-3 -0.000831 -0.000230 0.000010 -0.000639 0.001468 -0.000943 33O 1s 0.003976 0.003063 -0.004193 -0.001192 -0.001178 -0.009849 33O 2s 0.009940 0.007109 -0.009452 -0.002696 -0.003280 -0.023302 33O 3s -0.021450 -0.006415 -0.001863 0.000098 0.012304 0.025471 33O 4s 0.007880 -0.044123 0.113229 0.037900 -0.008749 0.167689 33O 5s -0.162695 -0.099533 0.251629 -0.052589 0.012214 -0.427718 33O 1pz -0.005875 0.020969 -0.001835 0.002367 0.065045 0.004314 33O 1px 0.000789 0.000461 -0.097114 -0.039659 -0.015461 -0.075069 33O 1py 0.013998 -0.000901 -0.020257 -0.001351 -0.027598 -0.050890 33O 2pz 0.000580 0.004061 0.016708 0.002047 0.081397 -0.016299 33O 2px -0.021477 -0.003462 -0.131437 -0.045274 -0.002884 -0.069433 33O 2py 0.023475 0.003682 -0.012771 -0.001716 -0.024277 -0.063899 33O 3pz 0.073693 0.241343 0.227616 0.049226 -0.117494 -0.001647 33O 3px 0.137820 0.008993 -0.290843 -0.009791 -0.019220 0.079664 33O 3py 0.006530 0.025558 -0.008650 -0.005832 -0.097568 0.018267 33O 1dz2 -0.002153 0.000578 0.002324 -0.000045 0.001627 0.002567 33O 1dxz 0.001589 -0.000274 0.002685 0.000428 0.001045 0.001554 33O 1dyz -0.000318 -0.002316 0.002298 0.000956 -0.000382 0.001569 33O 1dx2y2 0.001872 -0.000759 -0.003187 0.000354 0.000070 -0.002356 33O 1dxy 0.001460 0.002937 -0.000525 -0.000617 0.000283 -0.000103 33O 2dz2 0.000667 -0.009281 0.015657 0.004506 0.001779 0.009290 33O 2dxz 0.002646 -0.008393 -0.008648 0.001951 0.013523 0.015413 33O 2dyz -0.002860 -0.002199 0.012628 0.002873 -0.011282 0.002465 33O 2dx2y2 0.000283 -0.008095 -0.007829 -0.003101 -0.006417 -0.013914 33O 2dxy 0.000973 0.002740 -0.007098 -0.002990 -0.001499 -0.003401 33O 1f0 -0.000111 -0.000700 -0.000145 0.000598 0.000549 0.000633 33O 1f+1 0.000544 0.000306 -0.001435 -0.000280 0.000230 -0.000404 33O 1f-1 -0.000412 0.000366 -0.000356 -0.000359 -0.000386 -0.000023 33O 1f+2 -0.000094 -0.000199 0.001023 0.000375 -0.000875 -0.000599 33O 1f-2 0.000641 -0.000236 -0.001368 0.000204 -0.000301 -0.000588 33O 1f+3 0.000120 -0.000200 -0.000415 -0.000177 -0.000619 -0.000635 33O 1f-3 0.000244 -0.000192 -0.000677 -0.000001 -0.000283 -0.000119 34O 1s 0.002917 0.003624 0.000314 -0.003429 -0.004177 0.006297 34O 2s 0.006656 0.008481 0.000790 -0.007691 -0.010298 0.014778 34O 3s -0.002686 -0.007725 -0.001408 -0.002918 0.018254 -0.014095 34O 4s -0.087306 -0.050230 -0.005498 0.090926 0.050447 -0.111316 34O 5s 0.299693 -0.231563 -0.069535 0.429263 -0.403488 0.325575 34O 1pz 0.001813 0.004888 0.009272 -0.037516 0.030056 0.024327 34O 1px -0.056906 0.010407 -0.024835 0.059072 0.092130 -0.037456 34O 1py -0.010540 -0.013771 -0.021480 0.040410 0.026594 -0.030204 34O 2pz -0.009956 0.015649 0.012036 -0.035999 0.040580 0.033241 34O 2px -0.060230 -0.000145 -0.026976 0.105862 0.067035 -0.024610 34O 2py -0.010133 0.007241 -0.027705 0.032505 0.039419 -0.040644 34O 3pz 0.106008 -0.038465 -0.004582 -0.069276 -0.020083 -0.026210 34O 3px 0.081081 0.012170 -0.025256 0.357116 -0.005415 -0.012558 34O 3py -0.010948 -0.222042 0.056416 -0.013893 -0.021958 0.069215 34O 1dz2 -0.000023 0.000703 0.000706 0.000767 0.000583 -0.000154 34O 1dxz -0.000525 -0.002713 -0.001403 0.001938 0.002971 -0.002416 34O 1dyz 0.000597 0.000568 0.000874 -0.001253 -0.001311 0.000565 34O 1dx2y2 0.001336 -0.000522 0.000395 -0.004048 -0.000366 0.001978 34O 1dxy -0.001643 -0.000194 0.000364 -0.002028 -0.001589 0.000514 34O 2dz2 -0.010266 0.015606 0.001398 -0.007839 0.015241 -0.002842 34O 2dxz -0.001258 -0.001143 -0.006114 0.010337 0.005699 -0.006757 34O 2dyz -0.004939 -0.000023 0.000893 -0.005800 0.004825 0.002296 34O 2dx2y2 0.015423 0.004295 0.003370 0.002627 -0.011915 0.009806 34O 2dxy -0.004820 0.000360 0.005816 -0.021913 0.004085 0.004253 34O 1f0 -0.000160 -0.000457 -0.000198 -0.000012 -0.000455 0.000056 34O 1f+1 -0.000606 0.000536 0.000115 -0.000851 0.000423 0.000258 34O 1f-1 -0.000072 -0.000346 -0.000535 0.000534 0.000283 -0.000259 34O 1f+2 -0.000444 0.000119 -0.000024 0.001145 0.000296 -0.000183 34O 1f-2 -0.000502 -0.000314 -0.000235 0.000227 -0.000228 0.000035 34O 1f+3 -0.000770 -0.000181 -0.000500 -0.001037 0.001076 -0.000373 34O 1f-3 0.000157 -0.000471 -0.000232 0.001541 0.000553 -0.000290 35O 1s 0.002244 0.003755 -0.004681 -0.000388 -0.000365 -0.005127 35O 2s 0.005715 0.008987 -0.011059 -0.000772 -0.001167 -0.012360 35O 3s -0.016631 -0.011365 0.006915 -0.002855 0.010362 0.016210 35O 4s 0.023526 -0.040934 0.084260 0.022950 -0.013788 0.076952 35O 5s 0.181660 -0.189656 0.446722 0.138962 -0.425902 -0.200572 35O 1pz 0.022407 -0.006011 -0.048613 -0.024215 -0.025743 -0.042253 35O 1px 0.000186 -0.012444 0.074533 0.018091 0.017314 0.065936 35O 1py 0.016067 -0.000490 0.016354 0.003201 -0.025074 0.007461 35O 2pz 0.036839 -0.036440 -0.037977 -0.027071 -0.040636 -0.053275 35O 2px 0.041781 -0.029917 0.116332 0.031955 -0.017852 0.060778 35O 2py 0.039737 0.005869 0.047797 0.008438 -0.034288 0.005396 35O 3pz 0.040785 0.282136 -0.101026 0.028994 0.036086 0.044422 35O 3px 0.095696 0.035747 0.304211 0.086542 -0.307847 0.100042 35O 3py 0.056581 -0.001326 0.043629 0.046642 -0.281011 -0.022369 35O 1dz2 0.001148 -0.000064 0.002780 0.000762 0.000425 0.002159 35O 1dxz -0.002738 0.000154 0.002502 0.000161 -0.000750 0.002714 35O 1dyz -0.001045 0.000271 0.002256 0.000689 -0.000305 0.002187 35O 1dx2y2 0.000526 0.001900 -0.003203 -0.000742 0.000271 -0.002889 35O 1dxy -0.001579 -0.002446 -0.000921 0.000788 0.001369 0.001147 35O 2dz2 -0.006624 -0.012372 0.000499 -0.000465 0.014968 0.006176 35O 2dxz 0.000785 -0.000953 0.018648 0.006019 0.001925 0.010390 35O 2dyz -0.005632 0.007625 0.011981 0.003554 0.003219 0.003567 35O 2dx2y2 0.006739 -0.004204 -0.006360 -0.001247 -0.016675 -0.014319 35O 2dxy 0.003992 -0.003568 0.009742 0.007909 -0.016514 -0.004443 35O 1f0 0.000393 0.000194 -0.000897 -0.000055 0.000105 -0.000562 35O 1f+1 -0.000630 -0.000154 -0.000680 -0.000020 0.001992 0.000324 35O 1f-1 -0.000407 0.000136 -0.001405 -0.000247 0.000579 -0.000187 35O 1f+2 0.000105 -0.000687 0.000983 0.000613 0.000105 0.000623 35O 1f-2 -0.000515 0.000080 0.000652 0.000295 -0.000227 0.000586 35O 1f+3 -0.000387 0.000709 0.000644 -0.000280 0.000503 0.000427 35O 1f-3 -0.000325 0.000315 -0.000902 -0.000424 0.001909 -0.000110 174 175 176 177 178 179 0.41860 0.42796 0.42918 0.43952 0.44297 0.44609 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000018 -0.001530 0.000218 0.001227 -0.000267 -0.000343 0Cu 2s 0.001615 0.004965 -0.006417 -0.001685 0.001568 0.001153 0Cu 3s 0.002966 -0.011816 -0.008172 0.013410 -0.000849 -0.002585 0Cu 4s -0.023169 -0.019495 0.069419 -0.012652 -0.011521 -0.005032 0Cu 5s 0.300199 0.020988 -1.850016 -0.352889 0.270325 0.062777 0Cu 6s 0.373770 0.280537 0.456500 0.589727 -0.076268 0.108914 0Cu 1pz 0.003678 -0.000024 0.000732 -0.001877 -0.002847 -0.007848 0Cu 1px -0.006229 -0.002792 0.005134 -0.000801 -0.000263 -0.003100 0Cu 1py 0.000748 -0.001721 -0.020378 0.010462 0.002358 -0.002411 0Cu 2pz -0.010423 -0.000118 -0.002581 0.005593 0.008512 0.021195 0Cu 2px 0.017641 0.008704 -0.012244 0.002152 0.000715 0.008528 0Cu 2py -0.002008 0.004778 0.058765 -0.027871 -0.006796 0.007066 0Cu 3pz -0.003611 0.001917 0.004682 -0.001936 -0.002083 0.016394 0Cu 3px 0.006501 -0.005621 -0.029610 0.002559 0.000483 0.005088 0Cu 3py -0.002002 0.002384 0.007468 -0.026361 -0.001046 -0.000953 0Cu 1dz2 -0.002562 -0.020675 0.009380 -0.011434 -0.003262 -0.005359 0Cu 1dxz -0.007947 -0.005110 0.005905 0.004784 -0.005892 0.004589 0Cu 1dyz 0.001884 -0.024740 0.000397 0.009244 0.014401 -0.004941 0Cu 1dx2y2 0.011732 -0.010568 -0.004420 0.016402 -0.003151 -0.007389 0Cu 1dxy 0.005655 -0.008142 0.014454 -0.019409 0.003267 0.018170 0Cu 2dz2 -0.002692 -0.008946 0.001246 -0.009800 0.001846 -0.003498 0Cu 2dxz -0.005203 -0.002421 0.001353 0.000791 -0.000374 0.005293 0Cu 2dyz -0.000014 -0.016360 -0.001265 0.005252 0.006436 -0.002638 0Cu 2dx2y2 0.007427 -0.006139 -0.000698 0.015143 -0.000872 -0.004272 0Cu 2dxy 0.003683 -0.004275 0.015083 -0.009844 0.001834 0.013002 0Cu 3dz2 0.020005 -0.005942 0.022160 0.035496 -0.040500 0.012530 0Cu 3dxz 0.022692 0.004928 0.021655 0.012597 -0.009746 -0.029682 0Cu 3dyz 0.007249 0.021598 -0.000686 -0.008063 -0.044304 0.000471 0Cu 3dx2y2 -0.033746 0.004950 -0.028962 -0.060144 -0.001622 0.004336 0Cu 3dxy -0.015673 -0.000970 -0.060625 0.006971 -0.017167 -0.035206 0Cu 4pz 0.078039 -0.016998 -0.141032 0.018161 0.037362 -0.186077 0Cu 4px -0.163141 0.065769 0.662876 0.067534 -0.041139 -0.073227 0Cu 4py 0.026080 -0.028202 -0.080911 0.345771 0.006465 0.044330 0Cu 4dz2 0.104895 0.336262 -0.942597 0.562371 0.032502 -0.269058 0Cu 4dxz 0.292299 -0.018796 -1.209295 0.726179 -0.023811 0.250237 0Cu 4dyz 0.018979 0.195951 -0.390145 0.181243 -1.104486 -0.320680 0Cu 4dx2y2 -0.330780 0.105728 1.629526 -1.056638 -0.339731 0.080146 0Cu 4dxy -0.228933 0.081774 0.284826 -0.510727 -0.471728 -0.139712 0Cu 1f0 -0.000003 -0.000185 0.001045 -0.000560 -0.000654 0.000198 0Cu 1f+1 0.000088 0.000243 -0.000034 0.000249 0.000196 0.000395 0Cu 1f-1 -0.000092 -0.000068 0.000823 -0.000413 -0.000420 0.000510 0Cu 1f+2 0.000033 -0.000250 0.000343 0.000049 -0.000256 -0.000605 0Cu 1f-2 0.000067 0.000549 0.000808 -0.000467 0.000784 -0.000212 0Cu 1f+3 -0.000009 -0.000328 -0.000512 0.000701 -0.000147 0.000174 0Cu 1f-3 0.000009 -0.000514 -0.000560 -0.000166 -0.000563 0.000178 1Cu 1s 0.000115 0.001600 0.000117 -0.001202 -0.000309 0.000355 1Cu 2s 0.001260 -0.005661 -0.006086 0.001817 0.001766 -0.001090 1Cu 3s 0.003639 0.011545 -0.008942 -0.012856 -0.001075 0.002855 1Cu 4s -0.021460 0.025779 0.068089 0.010481 -0.012777 0.003990 1Cu 5s 0.274305 -0.208324 -1.814336 0.404089 0.267874 -0.042482 1Cu 6s 0.402985 -0.221406 0.463855 -0.601783 -0.071154 -0.104407 1Cu 1pz -0.003335 -0.000456 -0.001040 -0.001995 0.002611 -0.008511 1Cu 1px 0.005678 -0.003318 -0.004807 -0.000709 0.000467 -0.003121 1Cu 1py -0.000962 0.000588 0.020546 0.010172 -0.002557 -0.002816 1Cu 2pz 0.009475 0.001176 0.003496 0.005932 -0.007884 0.023044 1Cu 2px -0.016103 0.009910 0.011210 0.001939 -0.001322 0.008607 1Cu 2py 0.002625 -0.001888 -0.059152 -0.027007 0.007328 0.008256 1Cu 3pz 0.003052 0.001584 -0.004819 -0.001861 0.002719 0.017357 1Cu 3px -0.005733 -0.002092 0.030452 0.001943 -0.000419 0.004885 1Cu 3py 0.002153 0.001636 -0.008435 -0.026554 0.001490 -0.001022 1Cu 1dz2 -0.002975 0.021591 0.007035 0.011367 -0.004307 0.005628 1Cu 1dxz -0.007306 0.005408 0.004621 -0.005192 -0.006246 -0.004509 1Cu 1dyz 0.001305 0.025351 -0.002691 -0.008653 0.014748 0.004531 1Cu 1dx2y2 0.011148 0.009850 -0.006055 -0.016560 -0.003023 0.007582 1Cu 1dxy 0.005321 0.010176 0.013969 0.019286 0.002124 -0.018448 1Cu 2dz2 -0.002867 0.008965 0.000408 0.009875 0.001280 0.003480 1Cu 2dxz -0.004981 0.002418 0.000864 -0.000932 -0.000549 -0.005270 1Cu 2dyz -0.000401 0.016068 -0.003212 -0.004985 0.006440 0.002564 1Cu 2dx2y2 0.007159 0.005940 -0.001805 -0.015175 -0.000743 0.004407 1Cu 2dxy 0.003543 0.006185 0.014765 0.009574 0.001020 -0.013301 1Cu 3dz2 0.019529 0.009135 0.020242 -0.036634 -0.039524 -0.011135 1Cu 3dxz 0.022939 -0.002123 0.021538 -0.012781 -0.009415 0.029729 1Cu 3dyz 0.007541 -0.019114 0.001432 0.007083 -0.042533 0.000062 1Cu 3dx2y2 -0.033383 -0.008939 -0.026946 0.059929 -0.002214 -0.004729 1Cu 3dxy -0.015840 -0.006504 -0.060811 -0.006144 -0.014743 0.036704 1Cu 4pz -0.068980 -0.006147 0.134838 0.016021 -0.045522 -0.203810 1Cu 4px 0.146840 -0.008753 -0.662639 0.083154 0.039608 -0.068074 1Cu 4py -0.031552 -0.020524 0.090161 0.350250 -0.011875 0.043463 1Cu 4dz2 0.124288 -0.435397 -0.936789 -0.545573 0.063431 0.291873 1Cu 4dxz 0.301937 -0.099200 -1.243354 -0.689050 -0.010580 -0.245920 1Cu 4dyz 0.032580 -0.254745 -0.402627 -0.215048 -1.081870 0.363350 1Cu 4dx2y2 -0.347675 0.073061 1.691456 1.006877 -0.360995 -0.100430 1Cu 4dxy -0.231306 -0.061620 0.311676 0.491331 -0.476598 0.147262 1Cu 1f0 0.000021 -0.000303 -0.001034 -0.000530 0.000672 0.000192 1Cu 1f+1 -0.000112 0.000223 0.000006 0.000236 -0.000194 0.000401 1Cu 1f-1 0.000086 -0.000146 -0.000826 -0.000368 0.000442 0.000529 1Cu 1f+2 -0.000034 -0.000286 -0.000325 0.000044 0.000241 -0.000627 1Cu 1f-2 -0.000092 0.000427 -0.000880 -0.000480 -0.000781 -0.000181 1Cu 1f+3 -0.000008 -0.000258 0.000568 0.000703 0.000156 0.000164 1Cu 1f-3 -0.000013 -0.000442 0.000601 -0.000167 0.000594 0.000147 2C 1s 0.029884 -0.002423 0.001712 0.001931 0.003010 0.016228 2C 2s 0.060708 -0.004927 0.003564 0.004823 0.006082 0.033487 2C 3s 0.142193 -0.011673 -0.007399 -0.032733 0.022170 0.069838 2C 4s -2.192398 0.178498 0.016011 0.130221 -0.159158 -1.031595 2C 5s 8.074711 -0.467075 -1.865941 -0.618295 2.014123 4.027355 2C 1pz 0.002419 -0.020846 0.001297 -0.043851 0.043719 0.033340 2C 1px 0.014276 0.073426 -0.037775 0.043299 -0.000057 -0.021310 2C 1py -0.025353 0.012413 0.046957 -0.001144 0.090521 0.137621 2C 2pz 0.016869 -0.122593 0.073433 -0.069289 0.089402 0.061330 2C 2px 0.053164 0.381044 -0.153683 0.230994 -0.011543 -0.099054 2C 2py -0.097427 0.061855 0.223896 0.054800 0.308610 0.500356 2C 3pz 0.358163 0.145732 -1.008917 0.125921 0.653705 0.805574 2C 3px 0.050146 -0.348020 -0.006621 -0.060361 0.140198 0.324747 2C 3py 0.420753 -0.012915 -0.264149 -0.357504 0.066411 -0.573396 2C 1dz2 0.000830 -0.001792 -0.000529 -0.000438 -0.004351 -0.006428 2C 1dxz 0.001287 0.003987 -0.003239 -0.000676 -0.002447 -0.003817 2C 1dyz -0.002725 -0.001472 0.002200 0.002433 -0.000915 -0.000862 2C 1dx2y2 -0.000628 -0.001537 0.001804 -0.001418 0.000798 0.000543 2C 1dxy -0.001031 0.005531 0.000422 0.001452 0.001070 0.001271 2C 2dz2 0.011179 -0.008963 0.065698 -0.023332 -0.007241 -0.014212 2C 2dxz -0.002566 0.000891 0.016550 -0.004089 0.011147 0.001201 2C 2dyz 0.007437 0.004689 -0.011997 0.070585 -0.035475 -0.004828 2C 2dx2y2 -0.000803 0.014660 -0.003084 -0.025984 -0.009244 -0.003595 2C 2dxy -0.005086 -0.015813 -0.011238 0.001538 -0.018393 0.001812 2C 1f0 -0.005122 0.006588 0.001127 0.002574 0.001516 -0.001809 2C 1f+1 0.000908 -0.004753 -0.000135 0.000740 -0.002299 -0.003539 2C 1f-1 -0.015244 -0.002437 0.004073 0.000908 -0.002846 -0.005826 2C 1f+2 0.002784 -0.004200 0.002752 -0.004933 0.005247 0.007756 2C 1f-2 -0.018028 0.003248 -0.001659 0.002335 -0.001107 -0.008009 2C 1f+3 0.012848 0.002932 0.002502 0.002690 0.002092 0.009064 2C 1f-3 -0.010674 0.003973 -0.005916 0.003229 -0.004854 -0.012978 3C 1s 0.036828 0.001714 0.004046 0.007799 -0.004353 -0.000358 3C 2s 0.075728 0.003728 0.009256 0.015283 -0.008984 -0.001206 3C 3s 0.130674 -0.003778 -0.047006 0.070725 -0.017409 0.019716 3C 4s -2.403716 -0.054263 0.133063 -0.694763 0.186466 -0.129551 3C 5s 9.442231 0.213024 -1.105425 2.785553 -1.880269 0.800377 3C 1pz -0.034571 0.017508 -0.004541 0.090130 -0.102352 0.009279 3C 1px -0.016376 -0.067842 0.061030 0.087993 -0.048105 0.012130 3C 1py 0.020627 -0.003648 0.062217 -0.030951 0.020448 -0.008823 3C 2pz -0.060874 0.112874 0.105602 0.277861 -0.388312 0.018163 3C 2px -0.012170 -0.357976 0.365977 0.327233 -0.183686 0.024116 3C 2py -0.048873 -0.061671 0.042554 0.024048 0.038604 0.040454 3C 3pz 0.536749 -0.052643 0.105135 -0.448299 0.106667 0.354904 3C 3px 0.239140 0.380623 -0.483287 -0.170274 -0.047341 0.151364 3C 3py -0.694688 0.056012 0.426657 -0.645126 0.591534 -0.039714 3C 1dz2 -0.000187 0.003706 -0.003948 0.002382 -0.001602 -0.000568 3C 1dxz 0.000672 -0.004493 0.002423 -0.000675 0.001242 -0.000936 3C 1dyz 0.002049 -0.002039 -0.002607 0.000671 0.001157 0.001877 3C 1dx2y2 -0.001983 -0.004051 0.001908 0.005484 -0.005517 -0.000918 3C 1dxy -0.000093 0.003047 -0.002507 0.002479 -0.001296 0.001095 3C 2dz2 -0.015654 -0.022197 -0.037257 0.023409 -0.004057 -0.034374 3C 2dxz 0.019109 0.013252 0.004638 -0.014008 -0.005494 -0.027625 3C 2dyz -0.036587 -0.009524 -0.024273 0.029871 -0.033114 0.052802 3C 2dx2y2 -0.031157 -0.004316 -0.088305 0.028276 0.029269 -0.027922 3C 2dxy -0.037667 0.001167 -0.054861 0.012481 -0.003462 0.015790 3C 1f0 0.003550 0.005005 -0.010091 -0.002090 0.002650 -0.000809 3C 1f+1 -0.017240 -0.003617 -0.003600 -0.008920 0.008124 -0.002376 3C 1f-1 -0.009082 -0.002556 0.002327 0.000835 -0.002933 0.001793 3C 1f+2 0.021091 -0.000323 -0.004038 0.008290 -0.001661 0.000126 3C 1f-2 0.000465 0.001531 -0.003700 0.004575 -0.004886 0.003216 3C 1f+3 -0.010722 0.008104 -0.001619 -0.009342 0.003167 -0.001986 3C 1f-3 -0.004767 0.001195 -0.002072 0.002264 -0.001186 0.002214 4C 1s -0.006905 -0.001508 0.008528 0.010263 -0.017465 -0.022529 4C 2s -0.014802 -0.003234 0.015951 0.021384 -0.036658 -0.047635 4C 3s -0.000306 0.002469 0.035317 0.023413 -0.071997 -0.004653 4C 4s 0.282517 0.051657 -0.570708 -0.521825 1.191949 0.899050 4C 5s -3.139244 0.080387 3.295996 1.037551 -1.221899 -3.492922 4C 1pz -0.033527 -0.036931 0.009919 -0.062657 0.100137 0.137654 4C 1px -0.017746 0.138862 -0.006829 0.050039 0.035159 0.033189 4C 1py 0.002082 0.032924 0.022757 -0.069834 0.066492 0.028262 4C 2pz -0.103689 -0.004881 0.060996 -0.029026 0.206672 0.201642 4C 2px -0.057554 0.001514 -0.038380 0.148904 0.012890 0.041524 4C 2py -0.032281 0.008723 0.161290 -0.162177 0.125838 -0.009795 4C 3pz 0.942200 0.526086 -0.719962 0.045506 1.356255 0.058451 4C 3px 0.162012 -1.321974 -0.132435 -1.256178 0.190588 0.138824 4C 3py 0.504425 -0.236266 -1.097612 0.273801 0.786316 0.577292 4C 1dz2 -0.005417 0.007369 0.002114 0.001795 0.008850 0.011685 4C 1dxz -0.002289 -0.011383 0.006749 -0.003707 0.004353 0.005765 4C 1dyz -0.004851 0.001885 -0.000701 -0.003536 0.008286 0.006169 4C 1dx2y2 0.000728 0.000361 -0.004984 0.003526 -0.004767 -0.002118 4C 1dxy -0.001109 -0.011350 0.001230 -0.002912 -0.001360 -0.000431 4C 2dz2 0.059134 0.077355 -0.049416 -0.009387 -0.006012 0.026107 4C 2dxz 0.043292 -0.139422 -0.089908 -0.019985 -0.052015 0.019270 4C 2dyz 0.057275 -0.007481 -0.062531 -0.055641 -0.051158 -0.061010 4C 2dx2y2 -0.078665 -0.021747 0.051850 0.058220 0.093187 0.000495 4C 2dxy -0.016548 -0.081135 0.027793 0.016272 0.008597 -0.026887 4C 1f0 0.000170 -0.000494 0.000425 0.003930 -0.005449 -0.000319 4C 1f+1 0.002546 -0.000503 -0.001058 0.000838 -0.010535 -0.000826 4C 1f-1 -0.003014 0.002905 0.000695 0.003326 -0.003551 -0.003931 4C 1f+2 -0.000994 0.003993 -0.003502 -0.001075 0.009860 0.003089 4C 1f-2 -0.001116 -0.003454 -0.001231 0.001528 -0.000801 -0.001380 4C 1f+3 -0.000489 0.003174 0.001875 -0.002211 0.000444 -0.000542 4C 1f-3 0.003468 0.004309 0.000323 -0.001317 -0.006527 0.000707 5C 1s -0.006641 0.001819 0.008842 -0.020204 0.016689 -0.011593 5C 2s -0.014461 0.003837 0.016015 -0.042510 0.035774 -0.024207 5C 3s 0.011762 0.002663 0.088098 -0.028093 0.056380 -0.009834 5C 4s 0.224790 -0.076535 -0.853448 0.959733 -1.078595 0.486616 5C 5s -3.994441 0.054500 1.935138 -2.628522 0.672984 -1.472595 5C 1pz -0.023797 0.037872 -0.004331 0.030513 -0.055046 0.078843 5C 1px -0.020665 -0.148014 0.006544 0.082864 -0.031239 0.030720 5C 1py 0.082925 -0.004773 0.075197 -0.136255 0.100390 -0.020818 5C 2pz -0.041595 0.039954 0.140869 -0.025708 -0.148490 0.210915 5C 2px 0.002311 -0.128768 0.075917 0.153266 -0.093250 0.013271 5C 2py 0.140406 0.005492 0.058843 -0.181454 0.223086 0.046698 5C 3pz 0.647627 -0.346306 -0.817952 0.762746 -0.565925 -0.494023 5C 3px 0.577736 1.016667 -0.438563 -0.841657 -0.417259 -0.347906 5C 3py -1.304624 0.103768 0.195386 -0.263304 1.216878 -0.482477 5C 1dz2 0.001793 -0.005104 0.003015 -0.003198 0.000947 0.002474 5C 1dxz -0.003446 0.006779 -0.001779 0.000440 -0.004237 0.003262 5C 1dyz 0.004119 0.004886 -0.000624 -0.005953 0.005255 -0.002132 5C 1dx2y2 0.006851 0.008659 -0.005263 -0.010768 0.011299 -0.002335 5C 1dxy 0.004748 -0.008118 0.004823 -0.003198 0.006185 -0.001951 5C 2dz2 0.021561 -0.026618 -0.008750 -0.026067 0.067847 0.044907 5C 2dxz 0.038771 0.028212 -0.018267 0.010446 0.083511 0.046098 5C 2dyz -0.000183 0.050876 0.058126 0.027387 -0.042011 -0.021989 5C 2dx2y2 -0.035897 0.071108 0.122109 -0.040082 -0.084945 -0.043553 5C 2dxy -0.031617 -0.101896 0.085931 -0.009489 -0.042562 -0.019232 5C 1f0 0.002232 0.001307 -0.003747 0.003781 0.002303 0.001558 5C 1f+1 0.001996 -0.001983 0.003093 -0.002297 0.005680 0.002037 5C 1f-1 -0.000243 0.000414 -0.002417 0.001630 -0.000147 -0.003098 5C 1f+2 -0.000006 -0.001476 -0.000472 0.001556 -0.001446 0.002235 5C 1f-2 -0.002129 -0.003602 -0.007669 0.003587 -0.007253 -0.000599 5C 1f+3 0.001050 -0.001939 0.005816 -0.006064 0.008667 -0.000718 5C 1f-3 -0.002000 -0.000321 -0.002614 0.001911 -0.010415 -0.000162 6C 1s -0.006575 -0.000768 0.009774 0.020289 0.016524 0.010791 6C 2s -0.014305 -0.001943 0.018001 0.042746 0.035404 0.022523 6C 3s 0.010605 0.008706 0.088155 0.027928 0.057207 0.006789 6C 4s 0.228712 -0.025995 -0.890145 -0.962175 -1.076964 -0.432276 6C 5s -4.011023 0.002301 2.001683 2.520535 0.642090 1.368450 6C 1pz 0.022559 0.041797 0.003691 0.033506 0.055580 0.077165 6C 1px 0.024337 -0.145511 0.010453 0.083312 0.032492 0.028443 6C 1py -0.082205 -0.018033 -0.079899 -0.137770 -0.097738 -0.017236 6C 2pz 0.041908 0.033031 -0.144464 -0.016172 0.153145 0.206335 6C 2px -0.001479 -0.136127 -0.050812 0.157397 0.095459 0.015282 6C 2py -0.140911 -0.007259 -0.061790 -0.184665 -0.218082 0.054289 6C 3pz -0.647317 -0.295636 0.860482 0.736940 0.543282 -0.545153 6C 3px -0.589901 1.025325 0.307725 -0.847794 0.417596 -0.363532 6C 3py 1.307251 0.130902 -0.210787 -0.270867 -1.228983 -0.405267 6C 1dz2 0.001558 0.005336 0.002438 0.003157 0.000737 -0.002491 6C 1dxz -0.003220 -0.007242 -0.001381 -0.000617 -0.004138 -0.003197 6C 1dyz 0.004324 -0.004742 0.000060 0.006021 0.005244 0.001921 6C 1dx2y2 0.007267 -0.008856 -0.004209 0.011073 0.011143 0.001968 6C 1dxy 0.004398 0.008811 0.004382 0.003462 0.006151 0.001823 6C 2dz2 0.020494 0.024503 -0.012508 0.027631 0.066951 -0.046199 6C 2dxz 0.039913 -0.029172 -0.017708 -0.009776 0.082246 -0.049601 6C 2dyz -0.000225 -0.041914 0.062147 -0.029492 -0.040169 0.020266 6C 2dx2y2 -0.035204 -0.057647 0.129272 0.034255 -0.085275 0.042224 6C 2dxy -0.035558 0.109451 0.079041 0.007040 -0.042041 0.022187 6C 1f0 -0.002394 0.001632 0.003867 0.003624 -0.002332 0.001688 6C 1f+1 -0.001872 -0.002407 -0.003013 -0.002400 -0.005688 0.002167 6C 1f-1 0.000199 0.000586 0.002447 0.001568 0.000080 -0.003100 6C 1f+2 -0.000005 -0.001280 0.000608 0.001620 0.001437 0.002081 6C 1f-2 0.002190 -0.002519 0.007895 0.003546 0.007165 -0.001057 6C 1f+3 -0.000899 -0.002723 -0.005844 -0.006265 -0.008715 -0.000463 6C 1f-3 0.001924 0.000075 0.002602 0.002070 0.010436 -0.000592 7C 1s -0.007010 0.001581 0.008048 -0.011115 -0.016613 0.022905 7C 2s -0.015011 0.003148 0.014949 -0.023136 -0.034857 0.048460 7C 3s -0.001545 0.000649 0.034826 -0.027071 -0.071171 0.005534 7C 4s 0.295331 -0.078314 -0.543230 0.580409 1.155541 -0.921927 7C 5s -3.129193 0.171777 3.321311 -1.160035 -1.097779 3.470986 7C 1pz 0.032685 -0.044977 -0.005145 -0.066946 -0.093321 0.139277 7C 1px 0.014027 0.138244 -0.009601 0.047876 -0.036962 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1s 0.002311 0.003932 -0.005732 0.007038 0.002495 -0.006402 33O 2s 0.006661 0.008965 -0.014528 0.016656 0.004771 -0.014457 33O 3s -0.029416 -0.005999 0.034577 -0.016413 0.020613 0.000563 33O 4s 0.103167 -0.096839 -0.033020 -0.110494 -0.169584 0.193843 33O 5s -0.231530 0.767049 0.268845 0.153379 -0.065279 -0.453335 33O 1pz -0.033239 -0.056919 -0.026000 -0.022870 -0.000090 -0.002201 33O 1px -0.020283 0.054184 0.003541 0.061350 0.077710 -0.105932 33O 1py -0.018153 0.001849 -0.001853 0.011598 0.027283 -0.020119 33O 2pz -0.032901 -0.047696 -0.038984 -0.065446 -0.026425 0.003472 33O 2px -0.038515 0.027372 -0.000842 0.070027 0.123578 -0.139786 33O 2py -0.021906 0.006659 0.000691 0.011587 0.019408 -0.011652 33O 3pz 0.136756 0.207749 -0.311548 0.369424 -0.341966 -0.028273 33O 3px 0.081340 -0.150731 0.188348 0.114922 0.349745 0.024293 33O 3py 0.099063 0.085551 -0.270165 0.155387 -0.039579 -0.080574 33O 1dz2 0.000726 0.001591 -0.001139 0.000654 -0.001014 0.000551 33O 1dxz 0.000124 -0.000458 -0.000177 -0.002015 -0.003266 0.002780 33O 1dyz 0.001201 0.001893 0.000230 -0.000145 -0.001004 -0.000672 33O 1dx2y2 0.000480 -0.001265 0.000598 0.001643 0.002153 -0.002114 33O 1dxy 0.000895 -0.000533 -0.000139 0.001230 -0.001024 0.000878 33O 2dz2 0.006734 0.007099 -0.011895 -0.005193 -0.009094 0.005863 33O 2dxz -0.001712 -0.028799 0.006914 -0.012323 0.014567 0.010126 33O 2dyz 0.003613 0.010782 0.004322 -0.001555 -0.006444 0.002385 33O 2dx2y2 -0.004496 0.013491 -0.006798 0.002683 0.004727 -0.021771 33O 2dxy -0.001667 -0.011513 0.008543 0.003104 0.006936 -0.004613 33O 1f0 0.000220 -0.000339 -0.000004 -0.000397 0.000042 0.000014 33O 1f+1 -0.000362 -0.000585 0.000976 0.000751 0.001774 -0.001300 33O 1f-1 -0.000439 0.000545 -0.000144 0.000940 -0.000135 -0.000823 33O 1f+2 -0.000017 0.000657 -0.000051 -0.000740 -0.000929 0.000090 33O 1f-2 -0.000402 -0.000486 0.000474 0.000117 0.001439 -0.000883 33O 1f+3 -0.000532 0.000370 0.000302 -0.000013 0.000261 -0.000852 33O 1f-3 0.000099 -0.000237 0.000014 0.000570 0.001074 -0.000702 34O 1s -0.000519 0.003751 -0.009874 -0.008401 -0.001410 -0.004925 34O 2s -0.000044 0.008280 -0.023845 -0.019417 -0.002010 -0.011588 34O 3s -0.021815 -0.000190 0.034516 0.009054 -0.027306 0.011589 34O 4s 0.147528 -0.108551 0.079652 0.195271 0.179956 0.086950 34O 5s -0.333693 0.625656 0.280762 -0.340599 -0.101072 -0.251276 34O 1pz -0.024941 0.008369 -0.051918 -0.030510 -0.037460 -0.018621 34O 1px 0.016149 -0.078213 -0.004313 0.091568 0.078421 0.047597 34O 1py 0.052630 0.037125 0.032698 0.041584 0.023476 0.017886 34O 2pz -0.033521 0.014859 -0.063497 -0.019660 -0.035446 -0.032287 34O 2px 0.026092 -0.059993 0.005461 0.144593 0.130509 0.043388 34O 2py 0.063392 0.040011 0.052881 0.027902 0.015085 0.005121 34O 3pz 0.113801 0.039612 -0.074315 -0.218999 0.016211 0.017994 34O 3px 0.004170 0.073279 -0.106010 -0.077850 0.487866 -0.092280 34O 3py -0.153401 -0.043798 0.130722 0.231352 -0.134602 0.209561 34O 1dz2 -0.000414 -0.000864 0.000862 0.002054 0.001590 0.000645 34O 1dxz 0.000294 0.000900 -0.001895 -0.000156 -0.000082 0.001893 34O 1dyz -0.001602 -0.000986 -0.000185 0.000409 -0.000921 0.000420 34O 1dx2y2 -0.000931 0.000954 -0.001408 -0.003767 -0.003993 -0.000371 34O 1dxy -0.001146 -0.002128 -0.000880 0.000867 -0.000430 -0.000319 34O 2dz2 0.001947 -0.015096 -0.000316 0.012938 -0.002700 0.000597 34O 2dxz 0.006542 0.008725 0.001228 0.007074 0.006529 0.007190 34O 2dyz -0.002488 -0.001202 -0.010118 -0.002677 0.002762 0.003331 34O 2dx2y2 -0.006134 0.023225 -0.000774 -0.016250 0.003041 -0.010142 34O 2dxy -0.009057 -0.012540 -0.001473 -0.007627 -0.016592 0.001939 34O 1f0 0.000194 -0.000535 -0.000312 0.000010 -0.000427 0.000238 34O 1f+1 0.000276 -0.000479 -0.000288 -0.000110 -0.000860 -0.000346 34O 1f-1 0.000284 0.000059 -0.000075 0.000237 0.000392 0.000342 34O 1f+2 0.000756 0.000008 0.000185 0.001361 0.001095 0.000235 34O 1f-2 0.000089 -0.000554 -0.000245 0.001080 0.000259 0.000589 34O 1f+3 0.000224 -0.000337 -0.000691 -0.000517 -0.000538 0.000045 34O 1f-3 0.000581 0.000036 0.000222 0.001649 0.002032 -0.000034 35O 1s 0.000231 -0.004676 -0.001034 0.004106 0.004566 -0.006262 35O 2s 0.001560 -0.010919 -0.003834 0.009398 0.009678 -0.014030 35O 3s -0.021200 0.011646 0.027539 -0.005060 0.014665 -0.001356 35O 4s 0.116692 0.083514 -0.127673 -0.088434 -0.207588 0.206976 35O 5s -0.052109 -0.670134 0.578493 0.114403 0.143274 -0.623646 35O 1pz -0.040489 0.010963 0.051524 0.025693 0.038905 -0.062796 35O 1px -0.000758 0.073887 -0.000664 -0.035152 -0.085827 0.097150 35O 1py -0.016553 0.013531 -0.024300 0.004099 0.003277 0.019453 35O 2pz -0.048051 0.010546 0.071091 0.037095 0.042369 -0.082666 35O 2px 0.021406 0.052896 0.014400 -0.030643 -0.124936 0.113225 35O 2py -0.010221 -0.006040 -0.010566 0.030704 -0.014777 0.031959 35O 3pz 0.148008 -0.101816 -0.350838 -0.088766 -0.090965 0.076757 35O 3px 0.024291 -0.237176 -0.103292 -0.086322 -0.284245 0.044104 35O 3py 0.103582 -0.174571 -0.250439 -0.208774 -0.165717 -0.028046 35O 1dz2 0.000778 -0.000192 0.000327 -0.000184 -0.002870 0.001572 35O 1dxz -0.000179 -0.001937 0.002712 -0.001216 0.000099 0.000266 35O 1dyz 0.000978 -0.001919 0.001281 -0.000115 -0.001354 -0.000231 35O 1dx2y2 0.000540 0.001020 0.001343 0.002367 0.001199 -0.000599 35O 1dxy -0.000244 -0.001302 -0.000158 -0.000089 0.002812 -0.002270 35O 2dz2 -0.001051 0.017138 0.002966 -0.001366 0.000467 0.005287 35O 2dxz 0.007805 -0.008972 -0.005203 -0.004661 -0.012731 0.010431 35O 2dyz 0.004508 -0.006007 -0.006379 0.002944 -0.004178 0.001983 35O 2dx2y2 0.000365 -0.010312 0.002249 0.002457 0.001299 -0.014636 35O 2dxy 0.005191 -0.028524 -0.005054 -0.008609 -0.002540 -0.012900 35O 1f0 -0.000465 0.000297 0.000444 0.000126 0.001135 -0.001239 35O 1f+1 0.000062 0.000452 -0.000726 -0.000131 0.000379 -0.000387 35O 1f-1 -0.000731 0.000040 -0.000065 0.000076 0.000653 -0.000822 35O 1f+2 0.000469 0.000074 -0.000528 -0.000485 -0.000892 0.001228 35O 1f-2 0.000267 -0.000624 -0.000777 -0.000163 -0.000871 0.000455 35O 1f+3 0.000094 -0.000261 -0.000011 0.000195 -0.000849 0.000589 35O 1f-3 0.000135 0.001152 -0.000029 0.000538 0.000790 -0.000002 180 181 182 183 184 185 0.45590 0.45643 0.46086 0.46352 0.46588 0.46832 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.005461 -0.000388 -0.014966 0.007140 0.003143 0.000368 0Cu 2s -0.014091 0.004586 0.047831 -0.022729 -0.010570 -0.000863 0Cu 3s 0.048429 0.002745 -0.116922 0.055941 0.023664 0.003415 0Cu 4s 0.025797 -0.043946 -0.184339 0.086952 0.045629 0.000755 0Cu 5s -0.838240 0.813036 1.344829 -0.712384 0.035678 0.062275 0Cu 6s 0.021753 0.015709 1.844755 -0.768073 -0.440921 -0.092261 0Cu 1pz -0.002463 -0.002222 0.018339 0.001144 -0.001471 -0.024263 0Cu 1px 0.010546 -0.007769 -0.041992 0.024549 0.011319 -0.006485 0Cu 1py 0.007110 0.003826 -0.007227 -0.001035 0.008644 -0.006090 0Cu 2pz 0.006955 0.006184 -0.052994 -0.002928 0.004158 0.069504 0Cu 2px -0.030473 0.022113 0.121808 -0.070762 -0.032748 0.018499 0Cu 2py -0.020111 -0.011096 0.020797 0.003027 -0.024941 0.016684 0Cu 3pz 0.002953 0.003435 -0.007708 -0.002234 0.002619 0.017186 0Cu 3px -0.002904 0.006781 0.016134 -0.013039 -0.006637 0.005484 0Cu 3py -0.008060 -0.000756 0.005292 -0.000986 -0.002232 0.012773 0Cu 1dz2 0.008509 -0.005061 -0.007679 -0.000515 0.001457 0.004271 0Cu 1dxz -0.013552 0.005343 -0.018282 0.009131 0.004150 0.003407 0Cu 1dyz 0.003596 0.001678 -0.002209 0.000955 -0.002574 0.001099 0Cu 1dx2y2 0.002344 -0.005914 0.028820 -0.017360 -0.020110 0.003908 0Cu 1dxy -0.019584 0.004169 0.009710 0.001920 0.008855 0.004136 0Cu 2dz2 0.001917 -0.001983 -0.005502 0.000218 0.004571 0.002135 0Cu 2dxz -0.014322 0.003496 -0.009884 0.005571 0.004032 0.005793 0Cu 2dyz -0.000432 0.000858 -0.000066 -0.000051 -0.001204 0.005996 0Cu 2dx2y2 0.007558 -0.002227 0.013982 -0.008917 -0.014196 0.006075 0Cu 2dxy -0.006162 -0.000204 0.004966 0.003279 0.003958 0.002197 0Cu 3dz2 0.015787 0.007540 0.018700 -0.011881 -0.032163 -0.014862 0Cu 3dxz 0.058206 0.002500 0.024984 -0.009244 -0.011890 -0.033370 0Cu 3dyz 0.018867 0.000739 -0.003159 -0.000702 -0.008105 -0.065749 0Cu 3dx2y2 -0.044037 -0.018681 -0.027676 0.021204 0.038230 -0.034440 0Cu 3dxy -0.028566 0.009156 -0.006315 -0.019737 0.007885 -0.016457 0Cu 4pz -0.159418 -0.018915 0.231176 -0.109345 -0.060483 -0.374916 0Cu 4px 0.298263 -0.228648 -0.708617 0.402266 0.140681 -0.115174 0Cu 4py 0.200054 -0.001500 -0.188225 0.073140 -0.049489 -0.208731 0Cu 4dz2 0.822803 -0.085265 0.118587 0.179282 -0.382703 -0.319779 0Cu 4dxz 1.276224 -0.027849 0.083480 -0.129605 -0.653384 0.576231 0Cu 4dyz 0.194001 -0.056176 0.170552 -0.119770 -0.279175 -0.846134 0Cu 4dx2y2 -1.855005 0.225181 -0.059339 -0.170974 0.874717 -0.118060 0Cu 4dxy -0.350875 -0.053100 -0.220983 0.066076 0.058339 -0.134157 0Cu 1f0 -0.000674 -0.000196 0.000890 -0.000315 -0.000663 -0.000693 0Cu 1f+1 0.000344 -0.000034 -0.000773 0.000424 -0.000098 -0.000177 0Cu 1f-1 -0.000151 -0.000058 -0.000495 -0.000330 -0.000106 0.000678 0Cu 1f+2 0.000312 -0.000283 -0.001115 0.000937 0.000060 -0.000521 0Cu 1f-2 0.000307 -0.000153 -0.000629 0.000290 -0.000164 0.000636 0Cu 1f+3 0.000473 0.000043 -0.001459 0.000360 0.000423 0.000057 0Cu 1f-3 0.000901 -0.000022 -0.000933 0.000643 0.000076 -0.000260 1Cu 1s -0.004685 0.002689 0.014981 -0.007127 -0.003073 -0.000087 1Cu 2s 0.014231 -0.003965 -0.047845 0.022599 0.010547 0.000510 1Cu 3s -0.037852 0.028973 0.117104 -0.055996 -0.022777 -0.000276 1Cu 4s -0.047321 -0.022258 0.184103 -0.085753 -0.047120 -0.003846 1Cu 5s 1.164237 0.194387 -1.333131 0.694544 0.014692 0.146030 1Cu 6s 0.000306 0.056097 -1.858209 0.766290 0.422104 -0.062024 1Cu 1pz -0.001608 0.003717 0.019064 0.001424 0.001067 0.022903 1Cu 1px 0.012906 0.000676 -0.041770 0.024449 0.012119 0.007684 1Cu 1py 0.003611 -0.007326 -0.006815 -0.000139 0.009819 0.005285 1Cu 2pz 0.004620 -0.010423 -0.055094 -0.003690 -0.003160 -0.065586 1Cu 2px -0.037133 -0.001704 0.121168 -0.070474 -0.035001 -0.021952 1Cu 2py -0.010066 0.020948 0.019703 0.000491 -0.028116 -0.014373 1Cu 3pz 0.001136 -0.005059 -0.007960 -0.002910 0.001337 -0.016593 1Cu 3px -0.005849 -0.003771 0.016040 -0.012988 -0.007614 -0.006085 1Cu 3py -0.006078 0.005297 0.004018 -0.001956 -0.005238 -0.012564 1Cu 1dz2 -0.009969 0.000004 0.008153 0.000570 -0.001135 0.004202 1Cu 1dxz 0.013772 -0.003595 0.018277 -0.009210 -0.004084 0.003299 1Cu 1dyz -0.002140 0.003638 0.002415 -0.001195 0.002746 0.000337 1Cu 1dx2y2 -0.005574 -0.003754 -0.028872 0.017514 0.020561 0.004157 1Cu 1dxy 0.018435 -0.007812 -0.009548 -0.001621 -0.008268 0.004848 1Cu 2dz2 -0.002804 -0.000735 0.005716 -0.000237 -0.004611 0.002483 1Cu 2dxz 0.013462 -0.005490 0.010088 -0.005725 -0.003445 0.006021 1Cu 2dyz 0.000594 0.000659 0.000444 -0.000110 0.002028 0.005584 1Cu 2dx2y2 -0.007584 0.002300 -0.013736 0.009009 0.015092 0.005848 1Cu 2dxy 0.004857 -0.003744 -0.005102 -0.003099 -0.003940 0.002401 1Cu 3dz2 -0.007762 0.014240 -0.019383 0.012083 0.032188 -0.017745 1Cu 3dxz -0.045042 0.035832 -0.026391 0.009922 0.007660 -0.033859 1Cu 3dyz -0.013030 0.009869 0.000320 0.000873 0.000286 -0.065859 1Cu 3dx2y2 0.024859 -0.040133 0.025793 -0.021342 -0.043504 -0.032792 1Cu 3dxy 0.029180 -0.008434 0.007174 0.019378 -0.008001 -0.014877 1Cu 4pz -0.133023 0.115803 0.239582 -0.096764 -0.028254 0.361253 1Cu 4px 0.369765 0.019298 -0.704691 0.399116 0.164487 0.148389 1Cu 4py 0.164268 -0.111450 -0.167486 0.090536 0.003679 0.221222 1Cu 4dz2 -0.707605 0.403409 -0.127020 -0.195643 0.355672 -0.380641 1Cu 4dxz -1.075038 0.707083 -0.070630 0.133964 0.752245 0.477554 1Cu 4dyz -0.189754 0.064892 -0.231140 0.116941 0.191414 -0.888110 1Cu 4dx2y2 1.640251 -0.860185 0.038051 0.181294 -0.925966 -0.018547 1Cu 4dxy 0.260279 -0.251164 0.217791 -0.045531 -0.055904 -0.141028 1Cu 1f0 -0.000459 0.000564 0.000930 -0.000353 -0.000582 0.000698 1Cu 1f+1 0.000303 -0.000167 -0.000763 0.000430 -0.000063 0.000232 1Cu 1f-1 -0.000060 0.000113 -0.000504 -0.000361 -0.000169 -0.000616 1Cu 1f+2 0.000386 0.000072 -0.001101 0.000922 0.000105 0.000574 1Cu 1f-2 0.000353 -0.000043 -0.000673 0.000271 -0.000225 -0.000580 1Cu 1f+3 0.000383 -0.000309 -0.001453 0.000376 0.000418 -0.000022 1Cu 1f-3 0.000744 -0.000477 -0.000920 0.000649 0.000087 0.000297 2C 1s -0.003297 0.002740 -0.002942 0.006191 -0.019378 0.008353 2C 2s -0.007650 0.004482 -0.006470 0.013036 -0.041686 0.018169 2C 3s 0.002472 0.045046 -0.005508 0.006328 -0.031850 0.016311 2C 4s 0.065819 -0.426740 0.120776 -0.339592 0.974331 -0.386625 2C 5s 0.742390 3.682101 0.816844 2.942657 -2.674921 0.244567 2C 1pz -0.070902 -0.024527 -0.048637 -0.025034 -0.067862 0.108839 2C 1px 0.029126 -0.063469 -0.009161 -0.022304 -0.089757 -0.036406 2C 1py 0.087557 0.112427 0.067609 0.041625 0.100077 -0.123926 2C 2pz -0.314895 -0.160326 -0.175653 -0.044741 -0.298915 0.396860 2C 2px 0.136702 -0.286126 -0.052920 -0.080008 -0.381908 -0.149831 2C 2py 0.368552 0.435691 0.295654 0.228045 0.398063 -0.501340 2C 3pz 0.562388 1.011921 0.353581 0.563426 0.221320 -0.783838 2C 3px 0.112366 0.575887 0.326664 0.100348 0.375711 -0.019549 2C 3py -0.412791 -0.505470 -0.310814 0.184184 -1.197041 1.189634 2C 1dz2 -0.001657 -0.003287 0.000372 -0.000031 -0.003189 0.002117 2C 1dxz -0.002204 -0.003501 -0.003573 0.001017 -0.002698 0.001731 2C 1dyz 0.002178 0.002606 0.003004 0.000955 0.006081 -0.004147 2C 1dx2y2 -0.000613 0.000349 0.000178 0.000122 0.000651 0.001845 2C 1dxy 0.002304 0.000803 -0.000427 0.001252 0.003151 -0.004897 2C 2dz2 0.024542 0.006231 0.031964 0.076851 -0.020701 -0.023042 2C 2dxz 0.018675 0.023895 0.026810 0.045230 0.012342 0.025329 2C 2dyz -0.029894 -0.042295 -0.029816 -0.027810 -0.051825 0.010198 2C 2dx2y2 0.023101 0.011493 0.011657 0.017053 -0.009543 0.000579 2C 2dxy -0.024933 0.002130 -0.014998 -0.004944 -0.004076 0.042201 2C 1f0 0.005826 -0.000603 0.002611 0.001600 0.002450 -0.009633 2C 1f+1 -0.007784 -0.004708 -0.004173 -0.003252 -0.005587 0.010241 2C 1f-1 0.001990 0.000619 0.003268 0.001733 0.009717 -0.004320 2C 1f+2 0.004422 0.010422 0.005159 0.004751 0.007567 -0.003197 2C 1f-2 0.007224 0.000841 0.004477 -0.000060 0.011461 -0.008467 2C 1f+3 0.002543 0.001595 0.000104 0.003606 -0.007633 -0.001776 2C 1f-3 -0.003713 -0.010261 -0.004577 -0.006995 -0.001978 0.003035 3C 1s -0.012998 0.005648 -0.010752 -0.016906 -0.000318 -0.004867 3C 2s -0.028197 0.010765 -0.022946 -0.036264 -0.000516 -0.010505 3C 3s -0.001857 0.046730 -0.020958 -0.035458 0.001308 -0.010802 3C 4s 0.503930 -0.562557 0.568380 0.880418 0.060380 0.211935 3C 5s -1.832480 3.692656 -2.987336 -1.818026 -1.381294 0.316782 3C 1pz -0.072771 0.165054 0.023998 0.124198 -0.024120 0.093633 3C 1px 0.030575 -0.006322 0.015046 0.021435 -0.029744 -0.000830 3C 1py 0.006342 0.057561 0.040377 0.105735 -0.043701 0.077193 3C 2pz -0.339538 0.663590 0.083615 0.519199 -0.135779 0.388787 3C 2px 0.124404 -0.045794 0.040290 0.101420 -0.152423 0.004128 3C 2py 0.116549 0.274452 0.181187 0.425466 -0.148138 0.266519 3C 3pz 0.209403 -0.901193 -0.621332 -1.140237 -0.088829 -0.883161 3C 3px -0.162146 0.062998 -0.218791 -0.348980 0.042016 -0.207688 3C 3py 0.334869 -1.155308 0.261970 -0.544620 0.271256 -0.731743 3C 1dz2 -0.001397 0.003506 0.001375 0.000707 0.000595 0.001111 3C 1dxz 0.001327 -0.002221 -0.001143 -0.000075 -0.000015 0.000105 3C 1dyz 0.000867 -0.004339 -0.003050 -0.007050 0.001390 -0.003879 3C 1dx2y2 -0.002088 0.004834 0.000967 0.004520 0.000700 0.002145 3C 1dxy -0.000311 0.000291 0.000592 -0.001981 0.000291 -0.002188 3C 2dz2 0.023197 -0.032508 0.015163 0.000722 0.045191 -0.010219 3C 2dxz -0.020216 0.003390 0.005876 -0.002125 0.010652 0.014006 3C 2dyz 0.028337 0.042429 0.014132 0.048545 -0.051860 0.013911 3C 2dx2y2 0.032785 -0.016235 0.028764 -0.019932 0.058208 -0.011839 3C 2dxy 0.016592 0.002436 -0.001177 0.019883 0.011689 0.007606 3C 1f0 -0.000089 -0.002809 -0.001604 -0.007328 0.004621 -0.004349 3C 1f+1 0.010784 -0.015346 0.002976 -0.001347 0.004498 -0.005317 3C 1f-1 0.003288 0.003185 0.003338 0.009056 -0.003479 0.004261 3C 1f+2 -0.003054 -0.000180 -0.005842 -0.013247 0.002199 -0.006501 3C 1f-2 -0.002061 0.010501 0.000878 0.007141 -0.003104 0.005827 3C 1f+3 -0.000637 -0.000827 0.003163 0.003289 0.001492 0.001425 3C 1f-3 0.000885 0.006273 0.002774 0.007546 -0.002593 0.003907 4C 1s -0.003970 -0.009462 0.003256 -0.003048 0.013019 -0.006336 4C 2s -0.008334 -0.020381 0.006730 -0.007147 0.027166 -0.013322 4C 3s 0.005832 -0.013569 -0.006219 0.023091 -0.013236 -0.038018 4C 4s 0.113066 0.504680 -0.095151 0.026946 -0.490517 0.533419 4C 5s -1.205024 -2.525136 -0.130804 -1.640345 2.302671 0.704512 4C 1pz -0.014677 0.055812 -0.001045 -0.045733 0.026156 -0.011159 4C 1px 0.048242 -0.013002 -0.046237 0.003173 0.010724 -0.000459 4C 1py 0.040406 0.005536 -0.002621 0.040306 -0.034039 0.042427 4C 2pz -0.119232 0.067782 0.119530 -0.165016 0.052037 -0.002248 4C 2px 0.251325 -0.048286 -0.447467 0.153084 0.052829 0.076606 4C 2py 0.134109 -0.003674 -0.039132 0.183112 -0.039817 0.116456 4C 3pz 0.750628 1.099681 1.126291 1.179963 -0.312502 0.055601 4C 3px -1.001342 0.644949 -0.945116 0.787469 0.907732 0.238547 4C 3py -0.360503 0.970458 0.020669 0.321569 0.452971 -0.200274 4C 1dz2 0.004773 0.005257 0.004843 -0.001216 0.004596 -0.004245 4C 1dxz 0.003716 0.004743 -0.003969 0.003365 0.006226 -0.001636 4C 1dyz -0.001358 -0.000224 -0.001360 0.000832 -0.006507 0.002399 4C 1dx2y2 -0.001288 0.000365 -0.000121 -0.000708 0.002196 -0.002610 4C 1dxy -0.002787 0.000154 -0.005178 0.001756 -0.000166 0.002132 4C 2dz2 0.025020 0.037641 0.065703 -0.049581 0.019994 -0.074700 4C 2dxz 0.063917 0.029920 -0.104588 0.021339 -0.003612 -0.007280 4C 2dyz 0.000517 0.034600 0.009449 0.001590 0.043274 0.023423 4C 2dx2y2 -0.026499 0.026428 0.018176 0.000440 0.071625 0.027615 4C 2dxy 0.039601 0.015279 -0.043039 0.026005 0.035486 -0.028832 4C 1f0 0.000564 -0.002627 -0.000194 -0.003611 -0.002268 -0.000413 4C 1f+1 0.001808 -0.002395 -0.003981 0.001073 -0.001073 -0.006114 4C 1f-1 -0.002167 -0.002676 0.003325 -0.000708 0.000050 -0.001435 4C 1f+2 -0.006798 0.001939 0.002271 -0.005174 0.002132 0.003524 4C 1f-2 0.000660 -0.001599 -0.006748 0.001115 0.000024 -0.003211 4C 1f+3 -0.003742 0.000457 0.003648 -0.000011 0.001989 -0.002203 4C 1f-3 -0.001388 -0.001134 0.004214 -0.001647 -0.002415 -0.006002 5C 1s 0.007556 -0.009505 0.008316 0.012395 -0.001501 0.005073 5C 2s 0.016103 -0.020315 0.017790 0.025883 -0.002408 0.011036 5C 3s -0.025193 -0.005516 -0.013637 -0.006808 -0.010507 0.023346 5C 4s -0.135006 0.422949 -0.263404 -0.510286 0.070634 -0.400735 5C 5s 1.513877 -2.720473 1.893803 1.716897 0.362618 -1.068672 5C 1pz -0.003809 0.003064 -0.015536 -0.031265 -0.043591 -0.044638 5C 1px 0.050209 -0.009018 -0.028696 0.008252 -0.013617 0.015380 5C 1py 0.032046 -0.054578 -0.016825 -0.004614 -0.051420 0.008308 5C 2pz -0.087661 0.024107 0.082025 -0.076119 -0.153546 -0.059251 5C 2px 0.266843 -0.067378 -0.410716 0.180080 -0.056990 -0.086774 5C 2py 0.108147 -0.065023 -0.146125 0.011452 -0.104763 0.022737 5C 3pz 0.191753 0.461481 -0.039947 0.182508 -0.082411 0.260535 5C 3px -1.024254 0.773780 -1.317806 0.523012 0.524198 0.044139 5C 3py -0.141160 -0.760646 0.756932 -0.305140 1.119757 -0.022926 5C 1dz2 0.001483 -0.004507 0.000974 -0.004871 -0.001443 -0.002794 5C 1dxz -0.003231 0.001713 -0.005095 0.000874 0.001705 -0.001792 5C 1dyz 0.001622 0.002902 -0.000058 0.008285 0.000175 0.001606 5C 1dx2y2 0.004862 -0.007026 -0.005570 -0.004880 0.000496 -0.002376 5C 1dxy 0.002987 -0.002654 0.007843 -0.002167 -0.002780 0.003247 5C 2dz2 -0.042220 -0.020115 0.007318 -0.080209 -0.002972 -0.001887 5C 2dxz 0.048727 -0.032155 -0.076650 -0.016325 0.012126 -0.016979 5C 2dyz -0.057068 -0.012790 -0.057968 -0.016858 0.032508 -0.025087 5C 2dx2y2 -0.006418 -0.053681 -0.075098 0.040062 -0.018585 -0.091306 5C 2dxy -0.064011 -0.031511 0.084173 -0.052388 -0.000814 0.042762 5C 1f0 0.002958 0.001101 -0.003585 -0.000070 -0.000061 -0.001023 5C 1f+1 -0.004333 0.000777 0.003534 -0.003484 0.000745 0.005763 5C 1f-1 0.001728 -0.002375 -0.002475 -0.000109 0.004708 -0.002035 5C 1f+2 -0.001517 0.002064 -0.001169 0.000723 0.000585 -0.001231 5C 1f-2 -0.001634 0.002026 0.008579 -0.003662 0.001171 -0.000264 5C 1f+3 -0.004755 -0.001165 0.000934 -0.001325 0.002366 0.004559 5C 1f-3 0.001207 0.000125 -0.003264 0.002467 -0.000112 -0.004215 6C 1s -0.011827 -0.003802 -0.007955 -0.012250 0.001526 0.005160 6C 2s -0.025221 -0.008136 -0.016984 -0.025586 0.002519 0.011268 6C 3s 0.016499 -0.018704 0.014189 0.007089 0.010447 0.022795 6C 4s 0.364984 0.281345 0.239716 0.505508 -0.072962 -0.406517 6C 5s -2.822505 -1.406128 -1.933161 -1.684922 -0.616643 -0.944011 6C 1pz -0.004838 -0.000710 -0.011825 -0.031033 -0.038428 0.049586 6C 1px 0.045798 -0.021234 -0.029799 0.007582 -0.016335 -0.011684 6C 1py 0.058981 0.027427 -0.017265 -0.006462 -0.051965 -0.000632 6C 2pz -0.085454 0.030776 0.083150 -0.077244 -0.151037 0.070603 6C 2px 0.262131 -0.094714 -0.393366 0.180676 -0.034519 0.116101 6C 2py 0.130349 -0.007225 -0.144112 0.011088 -0.101205 -0.001086 6C 3pz -0.105438 -0.492495 -0.049875 0.185198 -0.170058 -0.260288 6C 3px -1.261474 -0.043931 -1.289193 0.524761 0.511545 -0.030403 6C 3py 0.294800 0.697213 0.722905 -0.297967 1.200637 -0.122383 6C 1dz2 -0.003567 -0.002732 -0.001045 0.004956 0.001125 -0.003000 6C 1dxz 0.003521 -0.000366 0.004872 -0.000934 -0.002126 -0.001892 6C 1dyz 0.000253 0.003137 0.000096 -0.008463 -0.000194 0.001629 6C 1dx2y2 -0.008083 -0.002856 0.005369 0.004894 -0.000860 -0.002818 6C 1dxy -0.003925 -0.000520 -0.007479 0.002428 0.003156 0.003133 6C 2dz2 0.022355 -0.039757 -0.006147 0.080996 0.002355 -0.003075 6C 2dxz -0.057829 0.003810 0.073625 0.015146 -0.016706 -0.020870 6C 2dyz 0.038961 -0.042260 0.054800 0.017179 -0.039777 -0.022425 6C 2dx2y2 -0.027522 -0.047773 0.066951 -0.038753 0.004575 -0.095111 6C 2dxy 0.035569 -0.061508 -0.077080 0.054169 0.014012 0.047665 6C 1f0 0.001750 -0.002594 -0.003361 0.000046 0.000391 0.001221 6C 1f+1 -0.004088 0.001777 0.003037 -0.003515 0.000066 -0.005947 6C 1f-1 0.002674 0.000913 -0.002333 -0.000138 0.004955 0.001605 6C 1f+2 -0.002517 -0.000780 -0.001281 0.000743 0.000476 0.001224 6C 1f-2 -0.002673 -0.000746 0.008303 -0.003670 0.000600 -0.000301 6C 1f+3 -0.003249 0.003720 0.000473 -0.001442 0.001811 -0.004888 6C 1f-3 0.000801 -0.000674 -0.003106 0.002405 0.000000 0.004335 7C 1s -0.002433 -0.009604 -0.003733 0.003297 -0.013606 -0.004924 7C 2s -0.005438 -0.020554 -0.007741 0.007676 -0.028339 -0.010416 7C 3s -0.012174 -0.008490 0.002906 -0.022803 0.007278 -0.039300 7C 4s 0.207718 0.461090 0.143007 -0.043486 0.549851 0.480681 7C 5s -0.578040 -2.654852 0.137467 1.690536 -2.264276 0.856080 7C 1pz -0.044404 -0.037734 -0.001849 -0.044327 0.027135 0.009210 7C 1px 0.045238 -0.018233 -0.047313 0.003429 0.008650 0.000951 7C 1py 0.030087 -0.026397 -0.005684 0.040956 -0.038079 -0.039571 7C 2pz -0.139392 0.011282 0.115934 -0.162724 0.052109 -0.010209 7C 2px 0.237697 -0.101190 -0.448067 0.145467 0.041127 -0.060927 7C 2py 0.116977 -0.068845 -0.044991 0.181930 -0.050627 -0.111554 7C 3pz -0.103769 -1.288898 1.077009 1.213923 -0.305039 -0.127993 7C 3px -1.185907 0.080091 -0.970560 0.774685 0.866696 -0.342228 7C 3py -0.918089 -0.563943 -0.014777 0.338039 0.465060 0.094573 7C 1dz2 -0.000660 0.006948 -0.004803 0.001093 -0.004675 -0.003292 7C 1dxz -0.000504 0.006072 0.003647 -0.003427 -0.006741 -0.001409 7C 1dyz 0.001074 -0.001087 0.001552 -0.000937 0.006433 0.001714 7C 1dx2y2 0.001142 -0.000093 -0.000143 0.000586 -0.002507 -0.002733 7C 1dxy 0.002097 -0.001751 0.005269 -0.001612 0.000406 0.001831 7C 2dz2 0.003996 0.049222 -0.070280 0.046000 -0.026031 -0.070751 7C 2dxz -0.038206 0.058120 0.103887 -0.018249 0.007107 -0.013599 7C 2dyz 0.020051 0.028430 -0.005466 -0.001704 -0.035800 0.029854 7C 2dx2y2 0.036694 0.004162 -0.014094 0.000957 -0.065827 0.038723 7C 2dxy -0.023868 0.036590 0.039599 -0.026012 -0.042794 -0.028470 7C 1f0 0.001954 0.001773 -0.000038 -0.003818 -0.002110 0.000641 7C 1f+1 0.002806 0.000957 -0.003557 0.001122 -0.000397 0.006470 7C 1f-1 -0.000292 0.003377 0.003427 -0.000664 0.000264 0.001222 7C 1f+2 -0.006862 0.002167 0.001837 -0.004940 0.001654 -0.003933 7C 1f-2 0.001424 0.001071 -0.006518 0.001025 0.000527 0.003562 7C 1f+3 -0.003473 0.001688 0.003663 0.000120 0.002336 0.001761 7C 1f-3 -0.000693 0.001629 0.004639 -0.001559 -0.001735 0.006056 8C 1s 0.014163 -0.002421 0.010440 0.016986 0.000222 -0.005490 8C 2s 0.029838 -0.006487 0.022279 0.036456 0.000262 -0.011811 8C 3s 0.029892 0.038186 0.020214 0.034695 -0.000441 -0.012404 8C 4s -0.756185 -0.193696 -0.553147 -0.878273 -0.067992 0.256368 8C 5s 3.648168 2.030994 2.942572 1.804396 1.629033 0.007655 8C 1pz -0.152714 -0.091253 0.020014 0.127633 -0.033439 -0.094357 8C 1px 0.026563 -0.010317 0.011916 0.019244 -0.034617 0.002681 8C 1py -0.026720 -0.047720 0.035197 0.106361 -0.052038 -0.075001 8C 2pz -0.650711 -0.339358 0.067366 0.531812 -0.175495 -0.387849 8C 2px 0.120407 -0.024219 0.027999 0.091054 -0.171764 0.006971 8C 2py -0.059588 -0.279263 0.162503 0.430646 -0.178321 -0.260124 8C 3pz 0.683173 0.600622 -0.569320 -1.169735 -0.009991 0.941407 8C 3px -0.161209 0.016881 -0.190697 -0.327349 0.072102 0.203204 8C 3py 0.927788 0.742747 0.296466 -0.555257 0.398281 0.704246 8C 1dz2 0.003008 0.002024 -0.001354 -0.000735 -0.000566 0.001225 8C 1dxz -0.002233 -0.001030 0.001226 0.000067 0.000203 0.000050 8C 1dyz -0.003116 -0.002907 0.002878 0.007156 -0.001730 -0.004011 8C 1dx2y2 0.004582 0.002651 -0.000751 -0.004585 -0.000323 0.002386 8C 1dxy 0.000515 0.000189 -0.000775 0.001815 -0.000583 -0.002041 8C 2dz2 -0.035921 -0.012974 -0.014266 -0.000904 -0.044297 -0.003468 8C 2dxz 0.017868 -0.008875 -0.006140 0.002820 -0.011618 0.015318 8C 2dyz 0.001055 0.049929 -0.014712 -0.049724 0.050938 0.008294 8C 2dx2y2 -0.036120 0.006601 -0.030291 0.019592 -0.061959 -0.005004 8C 2dxy -0.011705 0.010486 0.003789 -0.020104 -0.007230 0.008793 8C 1f0 0.001998 0.002214 -0.001099 -0.007304 0.005428 0.004171 8C 1f+1 0.017530 0.006355 0.003040 -0.001568 0.004996 0.004736 8C 1f-1 0.000868 -0.004344 0.003110 0.009347 -0.004023 -0.004227 8C 1f+2 -0.002796 0.001535 -0.005485 -0.013373 0.002707 0.006688 8C 1f-2 -0.007755 -0.007156 0.000468 0.007003 -0.003693 -0.005397 8C 1f+3 0.000424 0.001195 0.003283 0.002997 0.002239 -0.001518 8C 1f-3 -0.002834 -0.005546 0.002741 0.007764 -0.002705 -0.003841 9C 1s 0.004115 0.000284 0.002830 -0.005906 0.020182 0.005960 9C 2s 0.008445 -0.000849 0.006190 -0.012387 0.043423 0.012976 9C 3s 0.024617 0.038379 0.006565 -0.006772 0.034587 0.012434 9C 4s -0.300116 -0.309992 -0.120621 0.331476 -1.019071 -0.269908 9C 5s 1.670655 3.348950 -0.775557 -2.972802 2.720017 0.113145 9C 1pz -0.042923 0.060616 -0.053816 -0.027027 -0.077655 -0.099990 9C 1px 0.057235 0.037620 -0.008838 -0.020134 -0.083192 0.046199 9C 1py 0.007347 -0.142798 0.073934 0.044548 0.108640 0.112051 9C 2pz -0.162117 0.313414 -0.191188 -0.055503 -0.330187 -0.362273 9C 2px 0.263906 0.167449 -0.051611 -0.073109 -0.355400 0.191456 9C 2py 0.050774 -0.567083 0.322727 0.237095 0.433954 0.450215 9C 3pz -0.169799 -1.112302 0.354985 0.592624 0.276479 0.701332 9C 3px 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35O 5s -0.044894 -0.209817 -0.448456 0.336449 0.458238 -0.190363 35O 1pz 0.012066 -0.005409 -0.058983 0.044768 0.038516 0.018594 35O 1px 0.023216 -0.034113 -0.010976 -0.005158 -0.041563 -0.026175 35O 1py 0.015555 -0.015284 -0.015262 0.025259 0.010652 0.035296 35O 2pz 0.036374 -0.052109 -0.020825 0.066804 0.053284 0.041037 35O 2px 0.052200 -0.067544 -0.046785 0.017830 -0.038716 -0.040418 35O 2py 0.019135 -0.036983 -0.009833 0.028443 0.016253 0.044157 35O 3pz -0.236142 0.452806 -0.442184 -0.058078 0.061430 -0.194006 35O 3px -0.022768 -0.034651 -0.519286 0.191786 0.120598 -0.357160 35O 3py -0.057201 0.150211 -0.445656 0.136533 0.138126 -0.279367 35O 1dz2 0.000613 -0.000782 -0.004155 0.002082 0.000588 -0.000596 35O 1dxz -0.000489 -0.002553 0.001038 -0.000091 0.002148 0.002010 35O 1dyz 0.000590 -0.000344 -0.001473 0.001010 0.001551 0.001377 35O 1dx2y2 -0.000604 0.000728 0.003293 -0.002238 0.000344 -0.000174 35O 1dxy -0.000267 0.000872 0.004249 -0.000858 0.000074 0.002236 35O 2dz2 0.003197 -0.004381 0.005805 0.001162 -0.001901 0.007109 35O 2dxz -0.001240 -0.002986 -0.001977 -0.002265 0.000504 -0.000695 35O 2dyz 0.003363 -0.000879 -0.007796 -0.000827 0.003508 0.000292 35O 2dx2y2 -0.000102 0.000058 -0.007792 0.002930 0.011725 -0.009038 35O 2dxy -0.001834 0.005092 -0.012514 0.002558 0.002442 -0.017050 35O 1f0 -0.000101 0.000606 0.000920 -0.000211 -0.000656 0.000459 35O 1f+1 -0.000596 0.000773 0.000941 -0.000009 -0.000136 0.000516 35O 1f-1 -0.000389 0.000469 0.000598 0.000035 0.000462 0.000355 35O 1f+2 0.000486 -0.000509 -0.000839 0.000553 -0.000353 -0.000059 35O 1f-2 0.000112 -0.000004 -0.001042 0.000539 0.000572 -0.000702 35O 1f+3 -0.000090 0.000043 -0.000197 0.000177 -0.000418 -0.000368 35O 1f-3 -0.000740 0.000354 0.001788 -0.000764 0.000241 0.001281 186 187 188 189 190 191 0.47567 0.48238 0.48641 0.48799 0.51290 0.51718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000023 -0.002181 -0.001465 0.001060 0.001574 -0.002671 0Cu 2s -0.000564 0.006936 0.001137 -0.001145 -0.004918 0.008909 0Cu 3s -0.000668 -0.017106 -0.017562 0.012152 0.012516 -0.020272 0Cu 4s 0.006002 -0.026797 0.023541 -0.013219 0.018811 -0.038585 0Cu 5s -0.101132 0.181713 -1.130931 0.714427 0.090058 -0.001289 0Cu 6s -0.014970 0.070002 0.656834 -0.423251 -0.016537 0.198222 0Cu 1pz -0.039729 0.004637 -0.006402 0.001374 0.008719 0.014893 0Cu 1px -0.012567 -0.008682 -0.005825 0.003049 0.008135 -0.000352 0Cu 1py -0.004926 -0.000183 0.029308 -0.016150 -0.012643 0.009995 0Cu 2pz 0.113088 -0.012762 0.018064 -0.002674 -0.027847 -0.044915 0Cu 2px 0.035830 0.024738 0.018232 -0.009353 -0.024511 0.000957 0Cu 2py 0.013745 0.000565 -0.082737 0.045384 0.037614 -0.030629 0Cu 3pz 0.037167 -0.008190 0.008017 -0.015217 0.026614 0.013929 0Cu 3px 0.011095 0.009137 -0.013035 0.004679 0.008108 0.000078 0Cu 3py 0.007704 -0.000319 -0.036644 0.022697 -0.006320 0.014755 0Cu 1dz2 -0.008929 0.002087 -0.002574 -0.005447 -0.011361 -0.009192 0Cu 1dxz 0.005209 -0.015057 0.001682 -0.011286 0.007973 0.024663 0Cu 1dyz 0.002850 -0.000524 0.012892 0.012181 0.002545 0.000520 0Cu 1dx2y2 -0.002331 0.004859 -0.013782 -0.000953 0.021426 -0.018989 0Cu 1dxy 0.001965 -0.009243 -0.005634 0.007680 -0.000923 0.013902 0Cu 2dz2 -0.011318 0.005822 0.000351 -0.003025 0.003086 0.000424 0Cu 2dxz 0.008325 -0.013734 0.001168 -0.005829 -0.008460 0.004364 0Cu 2dyz -0.000407 0.002400 0.009428 0.010816 -0.003370 0.001118 0Cu 2dx2y2 0.000705 0.003476 -0.008033 0.000788 0.003561 -0.011859 0Cu 2dxy -0.001657 -0.003811 -0.003135 0.005920 0.006585 -0.003225 0Cu 3dz2 0.066686 -0.047862 -0.016225 -0.012156 -0.065166 -0.025215 0Cu 3dxz -0.053603 0.061221 0.003574 0.003904 0.078150 0.052885 0Cu 3dyz 0.031572 -0.049205 -0.052583 -0.072191 0.017320 -0.005586 0Cu 3dx2y2 -0.010852 -0.010981 -0.001133 -0.005331 0.046915 0.012689 0Cu 3dxy 0.025604 -0.017661 0.002712 -0.036729 -0.046752 0.059061 0Cu 4pz -0.781927 0.108524 -0.185776 0.270574 -0.379356 -0.124560 0Cu 4px -0.221196 -0.216872 0.289843 -0.128026 -0.161012 0.075152 0Cu 4py -0.134021 0.010927 0.776795 -0.474999 0.033643 -0.161389 0Cu 4dz2 -0.668917 -0.400646 -0.505160 0.452146 0.289252 -0.227928 0Cu 4dxz 0.946238 -0.348948 -0.868486 0.405714 0.341227 -0.631927 0Cu 4dyz 0.367187 -1.922529 -0.069083 -0.445690 0.209528 -0.000558 0Cu 4dx2y2 0.376957 -0.572386 1.554369 -1.062712 -0.488826 0.682829 0Cu 4dxy 0.229077 -0.722091 -0.485512 0.133588 -0.081939 0.242393 0Cu 1f0 -0.000394 0.000117 -0.000624 -0.000017 0.002255 -0.000093 0Cu 1f+1 -0.000456 -0.000770 -0.000111 -0.000294 0.001006 0.000817 0Cu 1f-1 0.001341 0.000273 0.000046 0.000117 -0.000254 -0.001919 0Cu 1f+2 -0.000868 0.000092 -0.000421 0.000227 0.001075 0.000793 0Cu 1f-2 0.000064 -0.000523 -0.000284 0.000006 0.000295 -0.000371 0Cu 1f+3 0.000498 -0.000269 0.000237 -0.000127 -0.000889 -0.000006 0Cu 1f-3 0.000084 0.000222 0.000107 -0.000022 -0.000572 0.001178 1Cu 1s 0.000090 0.002111 -0.001652 0.000929 0.001689 -0.002568 1Cu 2s -0.000799 -0.006733 0.001704 -0.000728 -0.005260 0.008281 1Cu 3s -0.000171 0.016533 -0.019072 0.011127 0.013457 -0.019971 1Cu 4s 0.007080 0.026163 0.021585 -0.014793 0.019985 -0.033560 1Cu 5s -0.091183 -0.188817 -1.103500 0.735571 0.071254 -0.109284 1Cu 6s -0.037835 -0.048767 0.632915 -0.445445 -0.023736 0.149641 1Cu 1pz 0.039294 0.006632 0.006008 -0.001879 -0.008784 -0.017049 1Cu 1px 0.012028 -0.008020 0.006767 -0.002464 -0.008696 -0.002334 1Cu 1py 0.004759 -0.000446 -0.028784 0.015875 0.013096 -0.005189 1Cu 2pz -0.111864 -0.018527 -0.016974 0.004068 0.028039 0.051252 1Cu 2px -0.034283 0.022811 -0.020903 0.007732 0.026097 0.006429 1Cu 2py -0.013226 0.001290 0.081238 -0.044585 -0.038887 0.017501 1Cu 3pz -0.036736 -0.009146 -0.007234 0.016051 -0.026719 -0.015000 1Cu 3px -0.010668 0.008981 0.011934 -0.005758 -0.007475 0.005298 1Cu 3py -0.008043 0.000258 0.036327 -0.022740 0.005747 -0.027494 1Cu 1dz2 -0.008967 -0.001928 -0.002606 -0.005648 -0.011024 0.000725 1Cu 1dxz 0.004806 0.014952 0.000651 -0.012727 0.007612 0.010159 1Cu 1dyz 0.003509 0.001826 0.012782 0.012783 0.002156 0.001256 1Cu 1dx2y2 -0.003234 -0.005435 -0.013155 -0.001061 0.020868 -0.018790 1Cu 1dxy 0.001684 0.009471 -0.006115 0.006836 -0.000304 0.002499 1Cu 2dz2 -0.011132 -0.005812 0.000693 -0.002638 0.003373 0.006717 1Cu 2dxz 0.008119 0.013885 0.000350 -0.006898 -0.008723 -0.005599 1Cu 2dyz 0.000155 -0.000974 0.009470 0.011258 -0.003642 0.002809 1Cu 2dx2y2 0.000121 -0.003819 -0.007576 0.000836 0.003192 -0.010545 1Cu 2dxy -0.001881 0.004261 -0.003467 0.005488 0.006895 -0.013795 1Cu 3dz2 0.064536 0.046585 -0.019450 -0.016268 -0.066260 -0.041963 1Cu 3dxz -0.052740 -0.062610 0.006684 0.007723 0.078860 0.079379 1Cu 3dyz 0.028507 0.038322 -0.054984 -0.075240 0.018143 -0.015686 1Cu 3dx2y2 -0.009483 0.010519 -0.002322 -0.005976 0.048077 0.005825 1Cu 3dxy 0.026032 0.013264 0.002370 -0.036943 -0.046825 0.099372 1Cu 4pz 0.779757 0.133874 0.167025 -0.280406 0.388120 0.227972 1Cu 4px 0.215088 -0.211992 -0.263554 0.149744 0.146931 -0.160928 1Cu 4py 0.142109 -0.000370 -0.776110 0.479250 -0.025129 0.455882 1Cu 4dz2 -0.684615 0.381397 -0.538015 0.419721 0.294225 -0.144056 1Cu 4dxz 0.902418 0.362070 -0.907952 0.375137 0.353864 -0.619506 1Cu 4dyz 0.307905 1.913801 -0.192488 -0.587519 0.199114 -0.047944 1Cu 4dx2y2 0.402289 0.602876 1.536560 -1.080055 -0.512256 0.521070 1Cu 4dxy 0.224062 0.716172 -0.514871 0.083280 -0.090485 0.257528 1Cu 1f0 0.000391 0.000172 0.000596 0.000019 -0.002269 0.000189 1Cu 1f+1 0.000467 -0.000729 0.000173 0.000342 -0.001024 -0.000888 1Cu 1f-1 -0.001338 0.000187 -0.000096 -0.000115 0.000269 0.002261 1Cu 1f+2 0.000835 0.000135 0.000419 -0.000228 -0.001110 -0.000728 1Cu 1f-2 -0.000043 -0.000538 0.000297 0.000055 -0.000293 0.000413 1Cu 1f+3 -0.000485 -0.000297 -0.000210 0.000148 0.000885 0.000228 1Cu 1f-3 -0.000104 0.000224 -0.000102 -0.000006 0.000554 -0.001641 2C 1s -0.004626 -0.003884 -0.012284 -0.016847 0.004955 -0.004734 2C 2s -0.009927 -0.008523 -0.025569 -0.035125 0.011689 -0.010165 2C 3s -0.006631 -0.006698 -0.035692 -0.029958 -0.019815 0.000469 2C 4s 0.208758 0.179690 0.769923 0.958349 -0.010673 0.201344 2C 5s -0.437029 1.124884 -8.133705 -7.935561 0.435555 -3.736829 2C 1pz 0.009522 0.015592 -0.031835 -0.018161 0.029301 0.021109 2C 1px -0.153042 -0.041259 0.059890 -0.042676 -0.044655 -0.066508 2C 1py 0.023053 -0.040256 -0.010376 0.002812 -0.002924 -0.025285 2C 2pz 0.036117 0.057921 -0.165350 -0.198789 0.164579 0.019752 2C 2px -0.596893 -0.159240 0.224626 -0.196686 -0.097125 -0.213068 2C 2py 0.087851 -0.141812 -0.068560 -0.068312 0.054070 -0.110301 2C 3pz -0.075406 0.444749 -1.989225 -1.335100 -0.007098 -1.271934 2C 3px 1.042041 0.023023 -0.765102 -0.258740 0.662573 -0.028603 2C 3py -0.352253 0.472136 -0.675070 -0.874408 0.193587 -0.323601 2C 1dz2 -0.000027 0.000983 -0.000548 -0.002834 0.002087 -0.000824 2C 1dxz -0.003362 0.002843 -0.001796 -0.000889 -0.002786 -0.001742 2C 1dyz 0.003135 0.000103 -0.001090 0.000269 0.000032 -0.000332 2C 1dx2y2 0.001574 -0.000415 0.000304 0.002215 -0.000790 0.001819 2C 1dxy -0.003071 0.000851 0.001952 -0.000003 -0.000609 -0.001855 2C 2dz2 -0.027628 -0.019836 0.018162 -0.058678 -0.010978 -0.102003 2C 2dxz 0.046376 0.030592 -0.050544 0.013138 0.066630 0.137424 2C 2dyz -0.018541 -0.007949 -0.040904 -0.082620 0.047436 -0.020244 2C 2dx2y2 -0.003722 -0.004547 0.006102 -0.000170 0.016381 0.022488 2C 2dxy 0.028545 0.031342 -0.058807 0.005943 -0.004111 0.063786 2C 1f0 -0.006664 -0.001955 0.005759 -0.001014 -0.004182 -0.010282 2C 1f+1 0.003095 0.001583 -0.004532 -0.001559 0.004877 0.008515 2C 1f-1 0.006451 0.002632 0.001296 0.002699 0.000934 -0.000229 2C 1f+2 0.008044 0.000243 -0.004546 0.003848 0.001709 0.004137 2C 1f-2 0.002226 0.000965 0.003789 0.006749 -0.000204 0.005532 2C 1f+3 -0.005643 -0.005235 -0.001632 -0.007903 0.001608 -0.001653 2C 1f-3 -0.005200 0.002337 0.005631 0.002891 -0.003493 -0.001268 3C 1s 0.005202 -0.001944 0.009049 0.019003 0.004528 -0.007817 3C 2s 0.011383 -0.004537 0.018784 0.039730 0.010021 -0.018263 3C 3s 0.002654 0.003957 0.010890 0.046006 -0.010574 0.038868 3C 4s -0.197413 0.037124 -0.486915 -1.131985 -0.097723 -0.014381 3C 5s -0.302306 1.773453 3.452961 10.623646 3.180756 -2.199534 3C 1pz -0.049500 -0.030590 0.049958 -0.026876 0.033337 -0.039188 3C 1px -0.077792 0.044826 -0.126061 0.086363 -0.061166 0.010027 3C 1py -0.060759 0.004521 -0.030619 -0.018385 -0.025728 0.011166 3C 2pz -0.184685 -0.118743 0.222889 -0.031029 0.167349 -0.237243 3C 2px -0.307675 0.183392 -0.438160 0.356814 -0.165468 -0.062794 3C 2py -0.248718 0.019205 -0.224706 -0.161141 -0.150080 0.165517 3C 3pz 0.539068 0.283665 -0.085944 1.124166 0.301305 0.002163 3C 3px 0.408478 0.246463 0.993264 0.119202 0.440034 -0.601135 3C 3py 0.641212 -0.509417 -0.266322 -2.436232 -0.894180 0.812689 3C 1dz2 0.000376 0.000728 0.002291 -0.001193 0.001335 0.000618 3C 1dxz -0.001301 -0.000527 -0.001674 0.003097 -0.001427 -0.000937 3C 1dyz 0.002849 -0.001024 -0.001520 0.001221 -0.000984 0.002136 3C 1dx2y2 -0.002353 -0.002708 -0.002641 -0.002093 -0.002202 0.001951 3C 1dxy -0.000240 0.001453 0.000661 -0.001656 -0.000969 -0.001636 3C 2dz2 -0.017397 0.015930 -0.031813 -0.009315 -0.051747 0.016877 3C 2dxz 0.024679 -0.022374 0.036738 -0.009119 0.059997 0.023937 3C 2dyz -0.009134 -0.011257 -0.021018 -0.094545 0.038561 0.038024 3C 2dx2y2 0.013377 -0.011722 0.014270 -0.052044 0.056385 0.056845 3C 2dxy -0.028720 0.021985 -0.092208 0.020160 -0.163134 0.056312 3C 1f0 0.006564 -0.001659 0.005268 -0.003433 0.002965 0.002372 3C 1f+1 0.000582 0.003227 -0.007905 -0.004599 -0.004840 0.005575 3C 1f-1 -0.005404 0.002199 -0.004842 -0.002884 -0.000006 0.001705 3C 1f+2 0.004100 0.000280 0.003664 0.006691 0.004919 0.000139 3C 1f-2 -0.002693 -0.001684 -0.000801 -0.001441 -0.003040 0.001142 3C 1f+3 0.004671 -0.001830 0.010190 -0.010850 0.011321 -0.001414 3C 1f-3 -0.002950 0.000446 0.000062 -0.006104 0.006367 0.000350 4C 1s 0.003103 0.000480 0.012853 0.016215 0.003760 0.000536 4C 2s 0.006638 0.001422 0.026114 0.037223 0.009577 -0.000958 4C 3s 0.022040 -0.012237 0.047820 -0.104903 -0.037719 0.049751 4C 4s -0.336211 0.051818 -1.040079 -0.334641 0.023137 -0.388282 4C 5s 0.031669 -0.816481 5.941610 4.337320 -1.173777 3.530437 4C 1pz 0.014759 -0.016442 0.037996 0.000436 -0.036503 0.025747 4C 1px 0.001918 -0.037365 -0.033511 0.040337 -0.008177 0.085125 4C 1py -0.012704 -0.004314 0.031004 0.013864 -0.026398 0.054255 4C 2pz -0.057942 -0.105836 0.050670 0.030418 -0.119526 -0.097302 4C 2px 0.122823 0.070779 -0.128783 0.018349 0.297359 0.528859 4C 2py -0.019755 0.005654 0.046198 0.029531 0.049621 0.161564 4C 3pz -0.165498 0.776558 -3.359477 -2.965840 0.231918 -1.793434 4C 3px 0.163849 1.366715 -0.737123 -0.497767 -0.065454 -0.256826 4C 3py 0.101818 0.888944 -2.645671 -2.014136 0.142859 -1.259451 4C 1dz2 0.000498 0.000250 -0.002820 -0.000917 -0.001925 0.001851 4C 1dxz 0.004171 -0.000754 0.005918 -0.003398 0.002050 -0.000511 4C 1dyz -0.002887 0.000360 -0.005446 -0.007383 0.003130 -0.004705 4C 1dx2y2 -0.000759 -0.000481 -0.003408 0.000983 0.002930 -0.004147 4C 1dxy 0.002399 0.000850 -0.003467 -0.002981 0.002929 -0.004171 4C 2dz2 0.003700 -0.008612 -0.002615 0.049532 -0.095173 -0.130489 4C 2dxz 0.066147 -0.001684 -0.006698 -0.010060 0.087554 0.203216 4C 2dyz 0.029797 0.023012 -0.010262 0.049535 -0.088942 0.037970 4C 2dx2y2 0.010146 0.009722 -0.042210 -0.003449 -0.011632 0.038159 4C 2dxy -0.032482 -0.017015 -0.007304 -0.036372 0.159989 0.125088 4C 1f0 0.004257 0.000061 0.000051 -0.002761 0.005065 0.002002 4C 1f+1 0.000387 -0.001425 0.005393 -0.003986 -0.004397 -0.000497 4C 1f-1 0.001027 0.000940 -0.001051 -0.003665 -0.005726 -0.004380 4C 1f+2 -0.005948 0.000373 -0.003230 0.006105 -0.008076 -0.008803 4C 1f-2 -0.003023 -0.000397 0.001158 -0.004677 0.006735 0.003908 4C 1f+3 -0.004640 -0.000697 0.001727 -0.000330 -0.002027 -0.008478 4C 1f-3 0.001521 -0.000993 0.004100 -0.000878 -0.007269 -0.010196 5C 1s -0.001517 -0.001650 -0.007523 -0.019085 -0.000341 -0.001842 5C 2s -0.003410 -0.003739 -0.018843 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-0.000710 0.000349 0.000137 0.000622 0.000286 30O 1f+2 -0.000028 -0.000532 -0.000585 0.001235 0.000009 -0.000441 30O 1f-2 0.000118 0.000809 -0.001888 0.001112 -0.001562 0.000459 30O 1f+3 -0.000001 -0.000341 0.000348 -0.000801 0.000694 0.000003 30O 1f-3 0.000442 0.000156 -0.001331 0.000700 -0.001428 -0.000100 31O 1s -0.005745 0.001317 -0.008408 0.006178 0.000891 -0.001564 31O 2s -0.014123 0.003712 -0.019339 0.015804 0.001510 -0.003471 31O 3s 0.026925 -0.014174 0.009456 -0.036404 0.001979 0.000728 31O 4s 0.032468 0.015372 0.176034 0.060253 -0.066289 0.040607 31O 5s -0.020849 0.130101 0.264276 -1.252649 0.747145 0.015425 31O 1pz 0.010774 0.013832 -0.016432 0.005560 0.023139 -0.074146 31O 1px -0.020483 0.002271 -0.001056 -0.003781 0.028628 -0.011824 31O 1py 0.021426 -0.015223 0.028314 -0.004015 -0.094649 -0.035678 31O 2pz -0.001748 -0.001231 0.010379 -0.043445 0.069170 -0.124164 31O 2px -0.005414 -0.009213 -0.020690 -0.004779 -0.003883 -0.012596 31O 2py 0.027813 0.008729 0.030282 0.045220 -0.177855 -0.060610 31O 3pz -0.097863 0.347562 -0.005959 0.132216 0.310835 0.185272 31O 3px -0.002731 -0.061577 -0.149596 0.743121 -0.465461 0.124108 31O 3py 0.204386 -0.426715 -0.091973 -0.347105 -0.034191 0.293628 31O 1dz2 0.000281 -0.000789 -0.000965 -0.001743 0.000954 -0.003178 31O 1dxz -0.000593 0.000326 -0.001372 -0.001678 0.005511 0.000665 31O 1dyz 0.000858 -0.000501 0.001298 -0.003603 0.002833 -0.000519 31O 1dx2y2 0.001903 0.000469 0.001567 0.000885 -0.003560 0.001181 31O 1dxy 0.002355 -0.000716 0.000518 -0.000037 -0.002153 0.002322 31O 2dz2 0.007286 -0.002070 -0.009161 -0.000003 0.010437 -0.010243 31O 2dxz 0.014109 -0.013542 -0.019670 0.008289 -0.016830 -0.007502 31O 2dyz 0.001240 -0.005485 -0.011741 0.002029 0.008548 -0.002905 31O 2dx2y2 0.008439 0.010861 0.008865 -0.005977 0.002297 -0.003203 31O 2dxy -0.009033 0.011373 0.012287 -0.003744 0.020838 -0.007603 31O 1f0 0.000310 -0.000728 -0.001257 -0.000721 -0.001179 0.000691 31O 1f+1 -0.000028 -0.000794 -0.000204 0.000321 -0.001243 0.000578 31O 1f-1 0.000534 -0.000706 -0.000304 -0.000090 -0.000636 -0.000392 31O 1f+2 0.000061 -0.000564 0.000627 -0.001181 -0.000027 0.000835 31O 1f-2 -0.000132 0.000896 0.001840 -0.001150 0.001586 0.000090 31O 1f+3 0.000036 -0.000298 -0.000330 0.000839 -0.000709 0.000203 31O 1f-3 -0.000459 0.000208 0.001357 -0.000700 0.001429 0.000892 32O 1s 0.001434 0.001126 0.004863 -0.003359 -0.000536 0.000102 32O 2s 0.003253 0.002833 0.012793 -0.008759 -0.002024 0.001351 32O 3s -0.000921 -0.007394 -0.036989 0.024146 0.015143 -0.019380 32O 4s -0.040455 -0.003974 0.050799 -0.027480 -0.047592 0.093397 32O 5s 0.039765 0.024122 -0.548160 0.341956 0.182941 -0.333166 32O 1pz 0.021001 0.141885 -0.058532 -0.065404 -0.031966 -0.008157 32O 1px 0.010432 0.050382 -0.014471 -0.030180 -0.017434 0.002936 32O 1py -0.006745 0.016250 0.041556 -0.024482 0.010866 0.004889 32O 2pz 0.056268 0.333396 -0.147137 -0.133264 -0.078143 -0.041109 32O 2px 0.031597 0.141504 0.013985 -0.098774 -0.054087 0.038793 32O 2py -0.014249 0.043524 0.107469 -0.066140 0.023230 0.011361 32O 3pz 0.343299 0.350932 0.162094 -0.223484 0.038363 0.051638 32O 3px 0.076962 -0.049228 -0.458547 0.273823 0.245279 -0.343148 32O 3py 0.037589 -0.069957 -0.315430 0.209323 -0.096844 0.007578 32O 1dz2 -0.001087 -0.006070 0.000465 0.003204 0.000813 -0.000567 32O 1dxz 0.001117 0.006005 -0.003145 -0.002467 0.000588 -0.000508 32O 1dyz -0.004539 -0.010133 0.002241 0.004695 0.001479 0.001029 32O 1dx2y2 0.000536 0.003354 -0.001054 -0.001216 -0.000058 0.000267 32O 1dxy -0.001708 -0.002727 0.002749 0.000561 -0.000674 0.001622 32O 2dz2 0.007274 0.019992 -0.003836 -0.002386 -0.008838 -0.010211 32O 2dxz -0.009904 -0.019704 0.006540 0.002198 0.011871 0.001724 32O 2dyz 0.016857 0.031175 -0.005436 -0.011089 -0.005153 -0.009052 32O 2dx2y2 -0.005464 -0.003338 -0.001158 0.003260 0.005249 0.001785 32O 2dxy 0.009673 0.015728 -0.003728 -0.004616 0.002609 0.007726 32O 1f0 0.000406 0.001619 -0.000344 -0.000685 -0.000566 -0.000172 32O 1f+1 0.000248 0.001887 -0.000676 -0.000332 -0.000531 -0.000233 32O 1f-1 0.000806 0.002614 -0.000706 -0.000434 -0.000803 -0.000680 32O 1f+2 0.000370 0.000165 -0.000183 -0.000278 0.000758 0.000260 32O 1f-2 -0.001547 -0.003481 0.001099 0.000763 0.000636 0.000085 32O 1f+3 0.000159 0.000445 -0.000212 0.000008 -0.000189 0.000187 32O 1f-3 0.000540 0.001538 0.000228 -0.000837 -0.000554 -0.000431 33O 1s -0.006297 -0.001226 -0.000690 -0.002804 0.000151 0.001336 33O 2s -0.014848 -0.003883 -0.001990 -0.007863 0.000017 0.003066 33O 3s 0.014324 0.020805 0.008274 0.031552 0.002600 -0.009091 33O 4s 0.080028 -0.066380 -0.048923 -0.091910 -0.046305 -0.021467 33O 5s 0.479635 0.361099 0.580718 0.439382 0.545817 1.078877 33O 1pz -0.036658 -0.006939 -0.018006 0.021519 -0.021829 0.024111 33O 1px -0.005464 0.030928 0.022317 -0.020991 -0.010986 0.039576 33O 1py -0.042447 -0.003757 0.008840 -0.011574 0.083655 0.041717 33O 2pz -0.054996 0.025816 0.011502 0.026377 -0.003878 0.122820 33O 2px -0.028748 0.037943 0.015184 0.002667 -0.054600 -0.021402 33O 2py -0.051407 0.012792 0.045454 -0.020064 0.153823 0.104551 33O 3pz 0.311583 -0.492435 -0.335536 -0.118791 0.297129 0.045539 33O 3px -0.283849 0.109966 -0.147929 -0.275194 -0.345467 -0.530784 33O 3py 0.071357 -0.270547 -0.370375 -0.050999 -0.425196 -0.244501 33O 1dz2 -0.002207 0.000763 0.001658 -0.001311 -0.000501 -0.000014 33O 1dxz 0.001659 0.000627 0.000275 0.001247 0.003925 0.003827 33O 1dyz -0.003267 0.000561 0.000882 -0.002396 0.000215 0.000090 33O 1dx2y2 0.000712 -0.001118 -0.000742 -0.002252 -0.002636 -0.002415 33O 1dxy 0.001102 -0.000629 -0.001235 -0.000092 -0.003946 0.001182 33O 2dz2 0.003196 0.003048 0.006658 -0.010065 -0.006367 0.005015 33O 2dxz -0.016763 0.012723 0.002061 0.014203 -0.021813 -0.029986 33O 2dyz 0.003993 0.003592 0.003827 -0.004402 -0.005810 0.003247 33O 2dx2y2 0.017463 -0.009972 0.006798 -0.012737 -0.000986 0.012847 33O 2dxy -0.004246 0.002584 0.004314 -0.001233 -0.006145 -0.009282 33O 1f0 -0.000533 0.000371 -0.000702 0.000813 0.000450 -0.001020 33O 1f+1 -0.000953 0.001025 0.000249 0.000577 -0.000915 -0.001336 33O 1f-1 0.000480 -0.000772 -0.001226 -0.000647 0.000312 -0.000946 33O 1f+2 0.000932 -0.000703 0.000107 -0.000915 0.001190 0.002195 33O 1f-2 -0.001113 0.000470 0.000208 -0.000278 -0.000024 -0.000851 33O 1f+3 0.000303 -0.000327 -0.000049 -0.000969 0.000605 0.000275 33O 1f-3 -0.000364 0.000564 0.000359 -0.000162 -0.000804 -0.000950 34O 1s 0.002310 -0.002674 0.005284 0.000260 0.001110 -0.001659 34O 2s 0.005591 -0.007142 0.013182 0.001545 0.003282 -0.003268 34O 3s -0.007429 0.021410 -0.027267 -0.018721 -0.009029 -0.009744 34O 4s -0.015239 -0.020815 0.001209 0.109284 0.047459 0.077319 34O 5s -0.195777 0.185297 -0.470973 -0.546221 -1.090836 0.383989 34O 1pz 0.006995 0.006289 -0.003611 -0.009899 -0.009958 0.074357 34O 1px -0.012199 -0.036866 -0.004179 0.002198 -0.000173 -0.034002 34O 1py -0.029259 0.014683 -0.033911 0.002552 0.078135 0.061570 34O 2pz 0.027730 0.028080 -0.028811 -0.021237 -0.035864 0.148127 34O 2px -0.007471 -0.023361 -0.001167 -0.001826 -0.081795 0.013418 34O 2py -0.055495 -0.022395 -0.051626 0.039596 0.165417 0.073102 34O 3pz -0.095271 -0.261816 0.179071 0.292441 0.252546 -0.565135 34O 3px -0.246747 -0.443391 -0.337599 0.115282 -0.503570 0.089819 34O 3py 0.236987 0.439860 -0.018642 -0.459076 -0.511052 -0.041485 34O 1dz2 -0.001893 -0.000015 -0.002013 -0.000840 -0.002913 -0.000887 34O 1dxz 0.000910 0.001217 0.000243 -0.001826 -0.000269 0.002709 34O 1dyz -0.000027 0.000582 -0.003329 0.000036 -0.000467 0.000121 34O 1dx2y2 -0.000834 -0.000147 0.000904 0.001014 0.004701 0.000177 34O 1dxy -0.003286 -0.000324 -0.002606 0.000936 0.000876 0.002001 34O 2dz2 -0.006496 0.007320 -0.000858 -0.011622 0.014042 -0.005105 34O 2dxz -0.002849 0.002035 -0.003819 -0.000651 -0.001463 -0.003289 34O 2dyz 0.004921 -0.003640 -0.004745 0.006963 -0.012629 -0.007552 34O 2dx2y2 -0.014832 -0.012714 -0.002910 0.010835 -0.019352 0.027453 34O 2dxy 0.001129 0.000305 -0.004836 -0.004315 0.004615 -0.013527 34O 1f0 0.000353 0.000529 0.000276 -0.000758 -0.000398 0.000948 34O 1f+1 0.000920 0.000991 -0.000187 -0.000985 0.001007 -0.001500 34O 1f-1 -0.000716 -0.000329 -0.000247 0.000115 -0.000219 0.000756 34O 1f+2 -0.000050 0.000246 -0.001022 -0.000603 -0.000658 0.000046 34O 1f-2 0.000136 0.000199 0.000133 -0.000867 -0.001067 0.001047 34O 1f+3 -0.000050 0.000323 -0.000410 -0.000268 0.002096 -0.001445 34O 1f-3 -0.000146 -0.001359 -0.000409 0.001122 -0.001267 0.000150 35O 1s 0.008004 0.000390 -0.005803 0.002610 0.001188 0.000668 35O 2s 0.019030 0.001485 -0.014955 0.005464 0.002065 0.002610 35O 3s -0.024421 -0.011351 0.035983 0.007568 0.014180 -0.015524 35O 4s -0.096035 0.029369 -0.058958 -0.128395 -0.090725 0.095751 35O 5s -0.223825 0.151648 1.047493 0.397393 -0.391876 -0.676685 35O 1pz 0.030657 0.007363 -0.001079 -0.006346 0.034995 -0.094849 35O 1px 0.008200 0.021504 0.000490 -0.013688 0.068334 -0.033788 35O 1py 0.038252 -0.008117 0.011219 0.015093 -0.066958 -0.039516 35O 2pz 0.035976 -0.000176 0.041903 0.008827 0.035696 -0.162662 35O 2px 0.017688 0.021131 0.027467 -0.019700 0.045281 -0.094057 35O 2py 0.033316 -0.022006 0.041601 0.043309 -0.167922 -0.080827 35O 3pz 0.175397 0.109828 -0.596886 -0.259296 0.010169 0.427941 35O 3px -0.102746 0.298364 0.285349 0.191059 -0.371753 -0.429019 35O 3py 0.021286 0.268594 -0.191665 -0.212020 0.395911 -0.083375 35O 1dz2 0.001507 -0.000686 -0.000979 0.000933 -0.001276 -0.002576 35O 1dxz -0.000303 0.000323 0.000325 0.000985 0.001652 -0.003629 35O 1dyz 0.003094 0.000395 -0.001336 -0.001389 0.000640 0.000529 35O 1dx2y2 -0.002354 0.001198 -0.000974 -0.003327 0.003336 0.005680 35O 1dxy 0.000897 0.000348 -0.002485 -0.000533 -0.001414 0.004870 35O 2dz2 -0.005251 -0.014459 -0.013660 0.005994 0.024594 0.016418 35O 2dxz 0.003573 -0.001573 -0.010769 0.004050 -0.005244 -0.005171 35O 2dyz 0.000490 -0.005795 0.005214 -0.002960 -0.007006 0.025948 35O 2dx2y2 -0.006660 0.013367 -0.003314 -0.007213 -0.013259 -0.001110 35O 2dxy -0.006878 0.013347 -0.000302 -0.004556 -0.016041 -0.004865 35O 1f0 0.000469 -0.000280 0.000468 -0.000165 -0.000193 0.000435 35O 1f+1 0.000415 -0.000693 -0.000603 0.000785 0.000737 0.001438 35O 1f-1 0.000674 -0.000086 -0.001232 -0.000416 0.001090 -0.000239 35O 1f+2 0.000004 0.000289 0.000745 0.000428 -0.001251 -0.000659 35O 1f-2 -0.000165 0.000492 -0.000637 -0.000403 0.000154 -0.000195 35O 1f+3 -0.000103 0.000192 -0.000083 0.000257 0.000758 -0.000032 35O 1f-3 0.000210 -0.001124 -0.000701 0.001214 0.001863 0.001760 192 193 194 195 196 197 0.51780 0.51994 0.52733 0.53005 0.53160 0.54405 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000438 -0.000201 -0.001857 -0.002875 -0.000242 0.000602 0Cu 2s 0.001133 0.000500 0.010483 0.014528 0.001005 -0.002008 0Cu 3s -0.003887 -0.001814 -0.006765 -0.013340 -0.001495 0.004561 0Cu 4s -0.002161 -0.000771 -0.080388 -0.101204 -0.006006 0.008546 0Cu 5s -0.160794 0.058847 1.167944 1.751665 0.084983 -0.172221 0Cu 6s -0.159378 0.076995 -0.506689 -0.963711 -0.016435 -0.234037 0Cu 1pz 0.009139 -0.011000 0.006154 -0.001996 0.002004 -0.038410 0Cu 1px 0.005116 -0.002816 -0.019780 -0.001191 -0.000990 -0.011330 0Cu 1py -0.008208 -0.009078 0.008561 -0.016457 -0.000172 -0.007767 0Cu 2pz -0.026784 0.029956 -0.017061 0.006493 -0.005789 0.109177 0Cu 2px -0.014136 0.007567 0.054408 0.001061 0.002656 0.032507 0Cu 2py 0.021552 0.025719 -0.024605 0.049880 0.000558 0.021488 0Cu 3pz 0.001518 0.030106 -0.010941 -0.006643 -0.001538 0.041212 0Cu 3px -0.009760 0.009213 0.042353 0.026606 0.002708 0.008834 0Cu 3py 0.032829 0.008690 -0.005737 -0.017752 -0.000256 0.017060 0Cu 1dz2 0.020343 0.013019 -0.005167 0.006293 -0.001282 -0.035594 0Cu 1dxz -0.028952 -0.019657 -0.024507 0.004688 0.009698 0.054844 0Cu 1dyz 0.003726 -0.018753 0.006643 0.007621 -0.043097 0.017661 0Cu 1dx2y2 -0.000527 -0.024691 0.021082 -0.003850 0.009182 0.034225 0Cu 1dxy -0.028336 0.033177 -0.017457 -0.019943 -0.017737 -0.013015 0Cu 2dz2 0.013778 0.014187 -0.002866 0.004099 -0.001819 -0.020442 0Cu 2dxz -0.022438 -0.019151 -0.016634 0.004775 0.006835 0.028162 0Cu 2dyz 0.005251 -0.012485 0.002124 0.001884 -0.022407 0.012297 0Cu 2dx2y2 0.002860 -0.018155 0.015745 -0.008871 0.006210 0.021623 0Cu 2dxy -0.028422 0.020492 -0.007856 -0.000068 -0.010217 -0.013649 0Cu 3dz2 -0.038318 -0.062942 0.023980 -0.008031 0.001753 0.049157 0Cu 3dxz 0.074146 0.074250 0.068776 -0.016444 -0.018412 -0.056083 0Cu 3dyz -0.024943 0.022631 0.009889 0.009148 0.014718 -0.035328 0Cu 3dx2y2 -0.022280 0.054720 -0.076914 0.045810 -0.020702 -0.057921 0Cu 3dxy 0.113629 -0.049812 -0.009895 -0.080663 0.010522 0.057280 0Cu 4pz -0.181540 -0.685209 0.175800 0.103536 0.044781 -0.699467 0Cu 4px 0.174919 -0.252830 -0.874412 -0.487077 -0.048385 -0.103405 0Cu 4py -0.730548 0.008346 0.059585 0.179510 -0.020466 -0.434059 0Cu 4dz2 0.131630 -0.211709 -0.182299 0.346731 -0.089286 -0.434716 0Cu 4dxz -0.142607 0.094022 -0.319612 0.564292 0.071787 1.079719 0Cu 4dyz -0.152891 -0.116705 0.051962 0.039180 -0.040730 0.157362 0Cu 4dx2y2 -0.224103 0.122774 0.317274 -0.793331 0.006863 0.023042 0Cu 4dxy 0.067345 0.255695 0.075925 0.291790 0.004471 -0.011343 0Cu 1f0 -0.000319 0.001067 -0.000093 0.000280 -0.000357 -0.000191 0Cu 1f+1 0.000232 0.000996 0.000021 0.000574 0.000558 0.000397 0Cu 1f-1 -0.001155 -0.000214 -0.000243 0.001050 -0.000693 0.000203 0Cu 1f+2 0.000001 0.000119 -0.000085 0.001144 -0.000439 -0.000504 0Cu 1f-2 -0.000179 -0.000003 -0.000068 0.000835 0.001202 -0.000203 0Cu 1f+3 -0.000528 -0.000091 0.000029 0.000889 -0.000063 0.000251 0Cu 1f-3 0.001346 -0.000013 0.000147 -0.000228 -0.000643 0.000399 1Cu 1s -0.000679 0.000140 0.001853 -0.002916 0.000068 -0.000610 1Cu 2s 0.002575 -0.000351 -0.010593 0.014607 -0.000346 0.002107 1Cu 3s -0.004624 0.001258 0.006518 -0.013760 0.000315 -0.004507 1Cu 4s -0.013724 0.000549 0.081811 -0.101097 0.002548 -0.009493 1Cu 5s 0.149659 -0.073315 -1.167894 1.742109 -0.025616 0.190059 1Cu 6s 0.220333 -0.062261 0.498183 -0.937983 -0.022702 0.227059 1Cu 1pz 0.002703 -0.011604 0.006904 0.002066 0.002072 -0.038418 1Cu 1px 0.004681 -0.002806 -0.019733 0.001404 -0.000779 -0.011293 1Cu 1py -0.011044 -0.009548 0.008875 0.015788 0.000479 -0.007452 1Cu 2pz -0.007271 0.031850 -0.019271 -0.006694 -0.006002 0.109202 1Cu 2px -0.012924 0.007545 0.054280 -0.001713 0.002154 0.032429 1Cu 2py 0.030783 0.027194 -0.025569 -0.048017 -0.001401 0.020593 1Cu 3pz -0.005944 0.028634 -0.010862 0.006678 -0.001395 0.041227 1Cu 3px -0.008758 0.009126 0.042214 -0.026321 0.001420 0.008508 1Cu 3py 0.022037 0.007538 -0.005290 0.018880 0.000257 0.016638 1Cu 1dz2 -0.021966 -0.013213 0.005654 0.005922 0.001642 0.035335 1Cu 1dxz 0.036222 0.020183 0.023928 0.005311 -0.009525 -0.054943 1Cu 1dyz -0.003380 0.018668 -0.006489 0.006537 0.043413 -0.017556 1Cu 1dx2y2 -0.007459 0.024110 -0.020700 -0.002628 -0.009286 -0.034449 1Cu 1dxy 0.032088 -0.032509 0.017136 -0.021555 0.016946 0.012742 1Cu 2dz2 -0.011994 -0.013892 0.003257 0.003824 0.002144 0.020181 1Cu 2dxz 0.021776 0.018717 0.016887 0.005177 -0.006668 -0.028357 1Cu 2dyz -0.004407 0.012551 -0.001798 0.001383 0.022931 -0.012167 1Cu 2dx2y2 -0.007536 0.017760 -0.015597 -0.008148 -0.006567 -0.021806 1Cu 2dxy 0.024434 -0.020798 0.008034 -0.000854 0.010284 0.013419 1Cu 3dz2 0.022804 0.060017 -0.026149 -0.007636 -0.004049 -0.048245 1Cu 3dxz -0.043582 -0.069350 -0.072997 -0.017487 0.017702 0.057039 1Cu 3dyz 0.020247 -0.024008 -0.012845 0.008577 -0.019280 0.034777 1Cu 3dx2y2 0.025784 -0.053941 0.078228 0.044118 0.022732 0.058278 1Cu 3dxy -0.076387 0.053841 0.007689 -0.079978 -0.014615 -0.056775 1Cu 4pz -0.080529 -0.658072 0.177189 -0.109486 0.042336 -0.700164 1Cu 4px 0.126782 -0.251588 -0.867489 0.484354 -0.023895 -0.097942 1Cu 4py -0.562296 0.025241 0.055455 -0.197241 -0.024469 -0.420943 1Cu 4dz2 -0.227137 0.200852 0.178921 0.342213 0.113697 0.454903 1Cu 4dxz -0.107210 -0.106496 0.353964 0.566841 -0.053792 -1.079273 1Cu 4dyz 0.123760 0.128962 -0.072029 0.030291 0.061984 -0.142111 1Cu 4dx2y2 0.460932 -0.096959 -0.338978 -0.795458 -0.017874 -0.033674 1Cu 4dxy 0.052169 -0.245817 -0.084411 0.264630 0.016663 0.023338 1Cu 1f0 -0.000253 0.001070 -0.000072 -0.000260 -0.000351 -0.000194 1Cu 1f+1 -0.000123 0.000962 0.000048 -0.000588 0.000518 0.000388 1Cu 1f-1 -0.000240 -0.000096 -0.000303 -0.001033 -0.000723 0.000200 1Cu 1f+2 -0.000327 0.000086 -0.000067 -0.001135 -0.000477 -0.000498 1Cu 1f-2 0.000003 0.000016 -0.000090 -0.000868 0.001127 -0.000212 1Cu 1f+3 -0.000471 -0.000071 0.000020 -0.000902 -0.000111 0.000236 1Cu 1f-3 0.000729 -0.000069 0.000193 0.000258 -0.000620 0.000397 2C 1s -0.008762 -0.010992 0.004105 -0.013460 0.000779 -0.009219 2C 2s -0.022688 -0.025802 0.008805 -0.031296 0.001805 -0.019953 2C 3s 0.088618 0.062355 0.005607 0.060767 -0.002060 0.031574 2C 4s -0.536848 -0.087596 -0.268626 0.039671 -0.014171 0.202567 2C 5s 5.784721 -0.949538 2.460048 -1.692548 -0.203982 -8.229754 2C 1pz -0.058565 -0.021284 0.034187 -0.027964 0.044629 -0.005099 2C 1px -0.026683 -0.003697 -0.101117 -0.003647 -0.142988 -0.012097 2C 1py -0.026325 -0.044494 -0.029261 -0.028820 -0.023997 -0.024081 2C 2pz -0.449817 -0.271237 0.130060 -0.357262 0.163135 -0.206381 2C 2px -0.129372 -0.039600 -0.322273 -0.071802 -0.494145 -0.069087 2C 2py -0.240783 -0.345521 -0.097565 -0.277213 -0.071712 -0.217671 2C 3pz 1.608985 -0.242881 0.326687 -0.362999 -0.429064 -2.373841 2C 3px 0.574748 0.044208 0.794039 0.032500 1.057400 -0.508992 2C 3py 0.634930 -0.374435 0.355034 -0.094672 0.175418 -0.945518 2C 1dz2 0.002877 -0.000714 0.000154 -0.000900 -0.001641 -0.003856 2C 1dxz 0.002791 0.000354 0.000476 0.000141 0.002251 -0.001130 2C 1dyz -0.001454 -0.001778 0.001282 -0.003163 0.000717 -0.004826 2C 1dx2y2 -0.001954 -0.000656 0.000080 -0.000366 0.001484 0.001349 2C 1dxy -0.001844 -0.000801 -0.001351 0.000553 -0.000079 -0.000793 2C 2dz2 -0.054639 -0.133561 -0.083441 -0.060490 -0.043443 -0.051420 2C 2dxz -0.023985 -0.073142 0.117150 -0.081461 0.098219 -0.009572 2C 2dyz -0.062313 -0.019541 0.035416 -0.096753 0.007186 -0.106207 2C 2dx2y2 0.088968 -0.012212 0.010667 0.027779 0.027057 0.049448 2C 2dxy 0.025292 -0.011329 0.070810 -0.055669 0.037375 -0.009496 2C 1f0 -0.002338 -0.000986 -0.010114 0.002743 -0.008686 -0.002192 2C 1f+1 -0.004951 -0.000483 0.008431 -0.006496 0.006698 -0.001261 2C 1f-1 -0.001156 -0.004945 0.000772 -0.003183 0.003023 -0.005683 2C 1f+2 0.004570 -0.000129 0.004441 0.001992 0.005348 0.002819 2C 1f-2 0.006762 0.001431 0.002289 0.001302 0.000734 -0.000532 2C 1f+3 -0.007004 -0.006952 -0.000578 -0.008670 -0.002635 -0.003097 2C 1f-3 0.002438 0.006760 -0.003502 0.005447 -0.003486 0.001566 3C 1s 0.009794 -0.007576 -0.005391 -0.016143 -0.000478 -0.008230 3C 2s 0.023126 -0.020150 -0.012338 -0.038011 -0.000849 -0.017288 3C 3s -0.054785 0.087523 0.017935 0.068922 -0.008149 -0.032314 3C 4s 0.074920 -0.570137 0.085211 0.047203 0.102972 0.751050 3C 5s 0.014348 6.453995 -1.189949 0.734245 -0.595568 -7.225451 3C 1pz 0.035953 -0.017836 0.032023 -0.023788 -0.040013 0.030565 3C 1px 0.018007 -0.003592 -0.123103 -0.022339 0.133937 -0.007555 3C 1py -0.020292 0.066132 -0.014995 0.030959 0.020003 -0.001145 3C 2pz 0.274464 -0.180610 0.048047 -0.256995 -0.125355 0.148059 3C 2px 0.136906 -0.095240 -0.434841 -0.136150 0.476662 -0.001671 3C 2py -0.228361 0.453227 0.031167 0.385132 0.051516 -0.012821 3C 3pz 0.291962 0.617983 -0.341987 0.096239 0.277726 -0.598987 3C 3px 0.037574 0.293790 0.710799 0.297102 -1.039140 -0.242437 3C 3py 0.122858 -1.929391 0.397319 -0.345895 -0.042705 1.719072 3C 1dz2 -0.000946 0.000154 0.001287 0.000850 -0.000642 -0.001121 3C 1dxz -0.000636 0.001432 -0.000700 -0.000387 0.000092 -0.002136 3C 1dyz -0.001005 0.001821 0.001131 0.001179 -0.001449 0.000983 3C 1dx2y2 0.000736 -0.004756 -0.000167 -0.001632 -0.000146 0.002584 3C 1dxy -0.000945 -0.000476 0.000050 0.002303 0.002853 0.000751 3C 2dz2 -0.077417 -0.044315 -0.023877 0.033849 0.015277 -0.027095 3C 2dxz 0.001717 -0.063781 0.019390 -0.041144 -0.012203 -0.014826 3C 2dyz 0.003377 0.038892 0.090628 0.110092 -0.036150 0.068819 3C 2dx2y2 -0.114986 0.070904 0.095430 0.115050 -0.043812 -0.042679 3C 2dxy -0.033194 0.039627 -0.122030 0.003294 0.082545 -0.000556 3C 1f0 -0.005157 0.000698 0.006774 0.004675 -0.005360 -0.001211 3C 1f+1 -0.008499 0.005187 -0.000945 0.009261 0.003100 0.000772 3C 1f-1 -0.001563 0.003808 0.000863 0.006569 0.001618 0.002682 3C 1f+2 0.000086 -0.004178 0.002650 -0.001727 -0.002020 -0.004152 3C 1f-2 -0.000763 0.004641 0.000233 0.002594 -0.001224 0.000745 3C 1f+3 -0.000383 -0.001407 0.011969 0.003769 -0.009178 0.003575 3C 1f-3 -0.001993 0.007163 0.007708 0.009437 -0.003920 0.000836 4C 1s -0.015575 0.001832 -0.002671 -0.005503 -0.000449 0.002532 4C 2s -0.032750 0.005494 -0.005909 -0.012001 -0.001055 0.007175 4C 3s 0.014837 -0.124683 0.050885 -0.020494 0.005068 -0.167853 4C 4s 0.647455 0.776912 -0.238665 0.352187 -0.031000 0.803514 4C 5s -5.458713 0.974323 -1.785491 0.951138 0.042733 5.449162 4C 1pz 0.008278 0.044804 -0.050936 0.082699 -0.067276 0.068520 4C 1px 0.010917 0.028742 0.084617 -0.015502 0.207479 0.027091 4C 1py 0.022202 -0.028155 0.014701 0.039586 0.047123 0.085161 4C 2pz -0.194821 0.172284 -0.150035 0.102892 -0.098745 0.304084 4C 2px 0.117070 0.093060 0.112895 -0.219881 0.318313 0.069301 4C 2py -0.075827 -0.073864 -0.059884 -0.060133 0.085195 0.285730 4C 3pz 1.782706 -1.333661 0.988085 -1.173788 0.039964 -4.661919 4C 3px 0.293852 -0.371081 -0.123840 -0.145333 -0.644168 -0.900755 4C 3py 0.988696 0.035889 0.631722 -0.723504 -0.298302 -3.399767 4C 1dz2 -0.004273 -0.006331 0.006577 -0.005013 0.005245 -0.008570 4C 1dxz -0.003188 -0.006080 -0.007449 -0.000681 -0.008528 -0.009848 4C 1dyz -0.000962 -0.005041 -0.001032 -0.005652 -0.000306 -0.005597 4C 1dx2y2 0.002855 0.009632 -0.003412 0.000823 -0.002009 0.009546 4C 1dxy 0.001472 0.002856 -0.006770 -0.002579 -0.005566 0.001839 4C 2dz2 0.162620 0.136136 0.013202 0.210844 0.025259 0.033137 4C 2dxz 0.202367 0.043993 0.113511 -0.044817 -0.057202 -0.038855 4C 2dyz 0.200976 0.151590 0.016000 0.136767 0.005711 0.115832 4C 2dx2y2 -0.215071 0.000163 -0.023976 -0.106065 0.000124 0.054459 4C 2dxy 0.000710 0.038005 -0.037003 -0.029589 -0.061100 0.058917 4C 1f0 0.002556 -0.001483 0.005298 -0.000726 0.001475 -0.007784 4C 1f+1 0.006356 -0.006884 0.005037 -0.003106 -0.001959 -0.015117 4C 1f-1 -0.005080 -0.004590 0.002128 -0.003856 0.001273 -0.007393 4C 1f+2 -0.007645 0.010214 -0.006156 0.007786 0.000131 0.013047 4C 1f-2 0.000093 -0.000015 -0.001796 -0.003840 -0.003264 -0.003434 4C 1f+3 -0.004982 -0.000389 -0.003446 0.005070 0.000851 0.002789 4C 1f-3 0.005652 -0.006341 0.003958 0.005575 0.002557 -0.012603 5C 1s -0.003231 -0.015057 -0.000273 -0.007092 0.000781 0.007098 5C 2s -0.009056 -0.031230 -0.000287 -0.015504 0.001412 0.015216 5C 3s 0.132815 0.001526 -0.038320 -0.022856 0.004494 -0.091240 5C 4s -0.775592 0.715846 0.279244 0.535882 -0.069865 0.317446 5C 5s -0.120147 -6.015581 0.686492 -0.291799 0.463761 4.951517 5C 1pz 0.039275 0.016657 -0.006234 0.034119 0.068460 0.002734 5C 1px 0.020090 -0.018689 0.109119 0.049800 -0.196136 0.045650 5C 1py 0.033040 -0.006608 0.003935 -0.068872 -0.044403 -0.050318 5C 2pz 0.102340 -0.079200 0.003952 -0.148778 0.116359 0.179684 5C 2px 0.007523 -0.111254 0.172772 0.325444 -0.298740 0.212023 5C 2py 0.162322 0.143903 -0.009912 0.053277 -0.082612 -0.245708 5C 3pz -0.423278 1.043709 -0.388689 0.299317 -0.296054 -1.979852 5C 3px -0.084882 0.917876 -0.471704 -0.061746 0.507737 -1.442233 5C 3py -0.813101 -2.046226 0.567665 -0.334073 0.244250 2.661717 5C 1dz2 0.004585 -0.000698 0.001692 0.002462 -0.001847 -0.000534 5C 1dxz 0.007233 -0.002079 -0.006626 -0.000431 0.003288 -0.000746 5C 1dyz -0.001298 -0.001031 -0.004487 0.004857 0.003640 -0.002990 5C 1dx2y2 -0.009802 0.005344 -0.001505 0.002393 0.002971 0.002179 5C 1dxy -0.004157 0.001665 0.010867 0.000489 -0.008570 0.000789 5C 2dz2 0.091151 0.053353 -0.017276 -0.101708 -0.036605 -0.026701 5C 2dxz -0.049074 0.170367 -0.000192 0.169297 0.026478 -0.116034 5C 2dyz 0.107573 -0.126091 -0.022335 -0.057822 0.040694 0.005701 5C 2dx2y2 0.079458 -0.240856 0.001728 -0.041620 0.063623 0.220634 5C 2dxy 0.076898 -0.170426 -0.072629 -0.249845 -0.038383 0.093446 5C 1f0 0.000955 0.006664 0.000260 0.008699 0.001253 -0.002589 5C 1f+1 0.004622 0.006664 -0.002246 -0.006497 -0.002365 -0.006133 5C 1f-1 -0.005055 -0.000515 -0.000664 0.005101 0.001524 -0.000900 5C 1f+2 -0.002023 0.002013 -0.000474 0.000889 0.000651 -0.000946 5C 1f-2 -0.006299 -0.003904 0.003224 -0.007271 -0.002697 0.008340 5C 1f+3 0.007845 0.003520 -0.006586 -0.009939 0.000560 -0.011821 5C 1f-3 -0.005921 -0.005006 0.000367 0.002054 0.002486 0.014327 6C 1s 0.001963 0.014946 0.000304 -0.006694 -0.000977 -0.007176 6C 2s 0.005525 0.030931 0.000423 -0.014632 -0.001841 -0.015376 6C 3s -0.110586 0.000188 0.038537 -0.026340 -0.005373 0.089678 6C 4s 0.693812 -0.718612 -0.286847 0.534708 0.087039 -0.298973 6C 5s 1.053129 6.048927 -0.760167 -0.080459 -0.482634 -4.982337 6C 1pz 0.028567 0.015729 -0.005722 -0.036508 0.066024 0.002547 6C 1px 0.003458 -0.019446 0.110263 -0.044680 -0.198443 0.045154 6C 1py 0.053788 -0.005611 0.003440 0.070989 -0.040649 -0.049486 6C 2pz 0.078327 -0.081086 0.007979 0.139449 0.122533 0.179512 6C 2px 0.068539 -0.108106 0.170873 -0.318534 -0.309562 0.216436 6C 2py 0.187092 0.144311 -0.014714 -0.043713 -0.085136 -0.243289 6C 3pz -0.085410 1.045720 -0.386113 -0.233262 -0.351816 -2.016974 6C 3px 0.075779 0.902298 -0.465860 0.105666 0.481691 -1.462780 6C 3py -1.311376 -2.033507 0.555189 0.225759 0.330895 2.718567 6C 1dz2 -0.002877 0.000807 -0.001823 0.002404 0.001964 0.000538 6C 1dxz -0.006501 0.002157 0.006548 -0.000469 -0.003202 0.000798 6C 1dyz 0.002429 0.001000 0.004489 0.005093 -0.003405 0.002938 6C 1dx2y2 0.008897 -0.005507 0.001587 0.002731 -0.003150 -0.002201 6C 1dxy 0.006404 -0.001518 -0.011009 0.000383 0.008519 -0.000795 6C 2dz2 -0.067495 -0.051276 0.018046 -0.104466 0.031861 0.025467 6C 2dxz 0.012097 -0.174408 0.005260 0.167267 -0.020507 0.113373 6C 2dyz -0.141145 0.124868 0.024660 -0.058602 -0.043798 -0.007392 6C 2dx2y2 -0.130533 0.239442 -0.002689 -0.036131 -0.065873 -0.222607 6C 2dxy -0.085216 0.168543 0.072094 -0.249476 0.028746 -0.093223 6C 1f0 0.000367 0.006581 0.000140 -0.008574 0.000988 -0.002509 6C 1f+1 0.003772 0.006716 -0.002355 0.006892 -0.002136 -0.006097 6C 1f-1 -0.003636 -0.000384 -0.000727 -0.005070 0.001330 -0.000894 6C 1f+2 -0.002142 0.002100 -0.000490 -0.000999 0.000645 -0.000989 6C 1f-2 -0.009289 -0.004039 0.003567 0.007021 -0.002382 0.008056 6C 1f+3 0.004357 0.003255 -0.006560 0.010258 0.000858 -0.011869 6C 1f-3 -0.005938 -0.005018 0.000582 -0.002407 0.002471 0.014139 7C 1s 0.014527 -0.001793 0.002908 -0.005535 0.000266 -0.002595 7C 2s 0.029736 -0.005441 0.006483 -0.012100 0.000637 -0.007292 7C 3s 0.003855 0.125807 -0.054472 -0.017529 -0.005231 0.168182 7C 4s -0.736415 -0.792718 0.262731 0.335236 0.034437 -0.809452 7C 5s 6.438522 -0.850274 1.786437 0.889492 0.208004 -5.416543 7C 1pz -0.004214 0.045201 -0.050398 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1f+3 -0.000405 -0.000248 0.000657 -0.000663 0.000043 0.000349 32O 1f-3 -0.000457 0.000878 -0.000452 -0.000436 0.000107 -0.000062 33O 1s -0.005960 -0.003163 0.004031 0.000932 0.009957 -0.003696 33O 2s -0.015070 -0.008074 0.009855 0.003422 0.023997 -0.007614 33O 3s 0.035828 0.017645 -0.011658 -0.021511 -0.032328 -0.016420 33O 4s -0.023878 -0.049206 -0.052511 0.115791 -0.122479 0.155437 33O 5s -0.161435 0.546606 -0.285123 -0.579148 0.120868 -0.032116 33O 1pz 0.070727 -0.017576 -0.031696 -0.070583 -0.054481 -0.035446 33O 1px -0.002606 0.017769 -0.006279 -0.030949 0.048272 0.008994 33O 1py -0.016276 0.028874 -0.012380 0.005195 -0.034099 -0.021956 33O 2pz 0.108886 -0.021428 -0.076835 -0.136140 -0.041786 -0.029882 33O 2px 0.063346 -0.003373 0.004156 -0.021839 0.051679 -0.046096 33O 2py -0.027956 0.072301 -0.035934 0.011307 -0.046847 -0.046006 33O 3pz -0.719504 0.133610 -0.092587 0.252267 -0.198550 0.479759 33O 3px -0.333190 -0.273448 0.378772 0.328152 0.126196 -0.174516 33O 3py -0.229443 -0.356351 0.004310 0.005972 0.006708 0.269745 33O 1dz2 0.003090 0.001101 0.001372 -0.002445 0.002945 -0.003189 33O 1dxz -0.001076 0.001968 -0.002533 -0.002525 -0.004367 0.003669 33O 1dyz -0.001193 -0.002883 0.002933 0.000866 0.002621 -0.003001 33O 1dx2y2 -0.004783 -0.001936 0.001857 0.004765 0.001533 -0.001308 33O 1dxy -0.002839 -0.001487 -0.000214 0.000410 -0.001251 -0.000500 33O 2dz2 -0.014683 -0.016912 0.002914 0.003711 0.014095 0.008926 33O 2dxz 0.009196 -0.028575 0.004508 0.003072 -0.016695 -0.021517 33O 2dyz -0.020954 0.000973 0.008842 0.010690 0.002126 -0.007816 33O 2dx2y2 0.002437 0.004576 -0.005541 -0.007790 0.006842 0.019628 33O 2dxy -0.006537 -0.003353 0.010647 0.009133 -0.003929 -0.003490 33O 1f0 -0.000786 -0.001606 0.000121 0.001014 0.000017 -0.001742 33O 1f+1 0.000776 -0.000429 0.000388 0.000790 -0.000423 -0.001539 33O 1f-1 -0.001127 0.000154 0.000593 -0.000845 0.000207 0.000685 33O 1f+2 0.000864 0.001894 -0.000756 -0.000203 0.000056 0.002390 33O 1f-2 0.001095 0.000329 -0.000002 -0.000256 0.000037 -0.000394 33O 1f+3 0.001063 0.001564 -0.000207 -0.000520 -0.000086 0.001073 33O 1f-3 0.000046 -0.000296 0.000593 0.000350 0.000144 -0.000522 34O 1s 0.001671 -0.004751 -0.006376 0.001415 0.010011 -0.000075 34O 2s 0.004495 -0.012013 -0.015738 0.004750 0.024060 0.000870 34O 3s -0.014732 0.030238 0.025813 -0.024909 -0.031754 -0.025684 34O 4s 0.071260 -0.023728 0.046781 0.138228 -0.126320 0.116615 34O 5s -0.306787 -0.357292 0.134996 -1.005441 0.174843 0.303826 34O 1pz -0.015073 -0.024801 0.022087 -0.054269 -0.027008 -0.038631 34O 1px 0.013983 0.029309 0.027877 -0.006866 -0.074448 -0.022184 34O 1py 0.006187 -0.038262 -0.030305 0.037963 0.024279 -0.001224 34O 2pz -0.039391 -0.037598 0.056859 -0.088096 -0.040389 -0.088288 34O 2px 0.021730 -0.025387 0.040908 -0.074466 -0.067867 0.042298 34O 2py -0.013948 -0.084472 -0.049124 0.089250 0.013291 -0.005946 34O 3pz 0.230890 -0.168064 -0.190486 0.427561 0.061229 0.396589 34O 3px -0.238900 -0.182620 0.271688 -0.355649 -0.183367 0.476328 34O 3py 0.039462 0.695607 0.120878 -0.393223 0.069245 -0.377448 34O 1dz2 -0.001126 0.001243 0.002478 -0.003109 -0.002961 0.002697 34O 1dxz 0.000113 0.003106 -0.000033 -0.003341 0.000531 -0.002984 34O 1dyz -0.003161 0.002581 0.003169 -0.002025 -0.001145 -0.000739 34O 1dx2y2 0.002200 -0.000134 -0.001979 0.005664 0.002640 -0.002066 34O 1dxy 0.000966 -0.004841 0.001605 0.001562 -0.003618 0.004436 34O 2dz2 -0.007481 0.006686 0.003669 -0.005137 -0.012889 -0.019342 34O 2dxz -0.000656 -0.003307 -0.001478 -0.000794 0.000196 0.006206 34O 2dyz -0.002355 0.017432 0.015318 -0.009556 0.001972 -0.004968 34O 2dx2y2 -0.025926 -0.002113 0.004862 -0.025219 0.009401 0.011782 34O 2dxy -0.002888 0.018031 0.007913 0.001750 -0.018021 -0.009914 34O 1f0 0.000127 0.000945 -0.000144 0.000746 -0.000101 0.000083 34O 1f+1 0.001070 -0.000357 -0.000142 0.001471 0.000116 -0.002133 34O 1f-1 0.000559 -0.000498 -0.000154 -0.000122 0.000102 0.001122 34O 1f+2 0.001118 -0.000947 0.000289 0.000354 -0.000098 -0.000039 34O 1f-2 0.000242 0.000966 0.000612 -0.000286 -0.000121 0.000513 34O 1f+3 0.001781 -0.000727 -0.000950 0.001025 0.000152 0.000185 34O 1f-3 0.000106 -0.001169 -0.000223 -0.000496 0.000498 0.001953 35O 1s -0.004935 -0.003087 -0.004042 0.002827 -0.009762 -0.005719 35O 2s -0.012098 -0.007509 -0.010597 0.007523 -0.023346 -0.012752 35O 3s 0.025934 0.011904 0.029935 -0.025641 0.028072 -0.005415 35O 4s 0.002867 -0.024436 -0.014931 0.057082 0.147618 0.160469 35O 5s -0.577407 0.347957 -0.133658 0.173654 -0.247296 0.028164 35O 1pz 0.012581 -0.007263 0.047017 0.029042 0.022703 -0.022437 35O 1px 0.045575 -0.024993 0.039681 -0.014425 0.066495 -0.002774 35O 1py -0.020150 0.014198 0.034627 -0.035693 0.059220 -0.005648 35O 2pz 0.045856 -0.036263 0.094367 0.080007 0.022947 -0.055109 35O 2px 0.000997 -0.040891 0.014003 0.027968 0.061145 0.053134 35O 2py -0.077633 0.047126 0.061991 -0.011156 0.073084 0.001692 35O 3pz -0.592737 0.054443 -0.451332 -0.224428 0.026830 0.334775 35O 3px -0.272243 0.399815 0.006797 0.135889 0.173201 0.315146 35O 3py -0.192464 -0.130144 -0.214072 0.121593 0.041693 0.319122 35O 1dz2 -0.002123 0.001024 -0.000844 0.000718 0.001008 0.000483 35O 1dxz 0.004334 0.001793 0.002804 -0.000382 -0.002597 -0.003157 35O 1dyz 0.000072 -0.002554 -0.001249 0.000756 -0.002154 -0.003875 35O 1dx2y2 -0.001380 -0.001318 -0.000157 -0.000553 -0.001768 -0.002284 35O 1dxy 0.000903 -0.002380 -0.000943 -0.001511 -0.003781 -0.003464 35O 2dz2 0.003279 -0.026981 -0.000425 0.003348 0.007957 -0.007234 35O 2dxz -0.011314 -0.007307 -0.003964 0.014469 -0.013500 0.004734 35O 2dyz -0.014875 0.000501 -0.018697 -0.000344 -0.005653 -0.006092 35O 2dx2y2 -0.003932 0.005076 -0.014216 0.012631 -0.012957 0.019232 35O 2dxy -0.013015 0.009010 -0.017125 0.019199 -0.014906 0.012394 35O 1f0 0.000937 0.000321 0.000785 -0.000567 0.000271 -0.000412 35O 1f+1 -0.000316 -0.001767 -0.000139 -0.000700 0.000076 -0.002431 35O 1f-1 0.000238 0.000132 -0.000404 -0.001601 -0.000346 -0.000596 35O 1f+2 -0.000448 -0.000602 -0.000281 0.000702 0.000070 0.000102 35O 1f-2 -0.001459 -0.000345 -0.001080 -0.000403 -0.000326 0.000440 35O 1f+3 -0.001164 -0.000881 0.000658 -0.000474 0.000188 -0.000325 35O 1f-3 0.000095 -0.001836 0.000982 0.000216 -0.000030 -0.002496 198 199 200 201 202 203 0.54818 0.54864 0.55915 0.57248 0.57802 0.57860 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000111 -0.000042 -0.003157 -0.003703 0.001311 0.000284 0Cu 2s 0.000044 0.001382 0.008335 0.015007 -0.004759 0.000194 0Cu 3s 0.001547 0.001795 -0.027727 -0.023558 0.009306 0.004117 0Cu 4s -0.003740 -0.016518 -0.017703 -0.084944 0.023837 -0.009509 0Cu 5s 0.094021 0.034187 0.570092 1.584317 -0.272995 0.316996 0Cu 6s -0.323243 -0.057514 -0.629061 -2.147370 -0.113579 -0.458997 0Cu 1pz 0.009450 0.007026 0.004524 -0.002726 0.027985 -0.012492 0Cu 1px 0.000501 -0.000238 -0.015309 -0.014959 0.007793 0.002793 0Cu 1py -0.016734 -0.037048 -0.017302 -0.004102 -0.010332 -0.032949 0Cu 2pz -0.025787 -0.019766 -0.012389 0.009277 -0.077415 0.034612 0Cu 2px -0.001791 0.000537 0.041665 0.037661 -0.021776 -0.008032 0Cu 2py 0.047898 0.105066 0.049513 0.011151 0.028831 0.091004 0Cu 3pz -0.024076 -0.011870 -0.010779 -0.013788 -0.058976 0.025103 0Cu 3px 0.003571 0.002555 0.039314 0.070694 -0.013948 -0.002714 0Cu 3py 0.014741 0.043190 0.017318 0.010878 0.018244 0.071229 0Cu 1dz2 0.007551 -0.020322 0.010283 -0.007673 -0.014502 0.005284 0Cu 1dxz 0.012748 0.009442 0.010718 0.011915 -0.006262 -0.003216 0Cu 1dyz -0.010369 -0.013350 0.006790 0.011477 0.006405 -0.002874 0Cu 1dx2y2 0.006653 -0.011603 -0.015160 -0.015555 -0.012452 0.005048 0Cu 1dxy 0.018787 0.060334 -0.018912 -0.017831 -0.008530 0.002238 0Cu 2dz2 0.008475 -0.017882 0.006446 -0.001847 -0.026800 0.007114 0Cu 2dxz 0.013745 0.007495 0.005842 0.006763 -0.001735 -0.006167 0Cu 2dyz -0.015477 -0.003027 0.003611 0.005335 0.005758 0.001265 0Cu 2dx2y2 0.012407 -0.003896 -0.010049 -0.001480 -0.007225 0.008317 0Cu 2dxy 0.011385 0.033684 -0.008930 -0.012118 -0.011178 -0.009814 0Cu 3dz2 -0.002767 0.057981 -0.023434 0.009395 0.141279 -0.030588 0Cu 3dxz -0.057565 -0.022611 -0.021159 0.001572 -0.010481 0.034200 0Cu 3dyz 0.125253 -0.024462 -0.008815 -0.002761 0.003887 -0.019071 0Cu 3dx2y2 -0.052555 -0.008088 0.043715 -0.037092 0.016184 -0.044905 0Cu 3dxy -0.012434 -0.085030 0.007931 0.017181 0.049340 0.071994 0Cu 4pz 0.510680 0.313089 0.233965 0.162896 1.102985 -0.449083 0Cu 4px -0.006308 -0.001290 -0.836748 -1.131340 0.334710 0.076045 0Cu 4py -0.284330 -0.722687 -0.479599 -0.229923 -0.312624 -1.361756 0Cu 4dz2 -0.547670 0.485881 0.043639 -0.766038 0.104888 -0.113792 0Cu 4dxz 0.052609 0.276506 0.112419 -0.679828 -0.544808 0.371942 0Cu 4dyz -1.589267 0.427655 -0.001544 -0.078750 -0.015177 -0.219482 0Cu 4dx2y2 -0.605299 -0.574532 -0.218656 0.657913 -0.252001 -0.285463 0Cu 4dxy -0.240986 1.019204 0.356326 0.630439 0.503559 0.302566 0Cu 1f0 0.000273 -0.000095 -0.000771 0.000261 0.001089 0.000615 0Cu 1f+1 -0.000202 -0.000142 0.001068 -0.000723 -0.000808 0.000287 0Cu 1f-1 0.000481 0.000166 0.000693 -0.000180 -0.000478 0.001917 0Cu 1f+2 0.000730 -0.000408 0.001689 -0.000972 0.001365 -0.000411 0Cu 1f-2 -0.000587 0.000750 0.000913 0.000099 0.000733 0.001231 0Cu 1f+3 -0.000200 -0.000265 0.001731 -0.000617 -0.000784 -0.000397 0Cu 1f-3 0.000456 0.000200 0.000815 -0.000081 0.000569 0.000574 1Cu 1s 0.000160 0.000034 -0.003283 0.003466 0.001502 0.000263 1Cu 2s -0.001222 -0.001379 0.008959 -0.014386 -0.005584 0.000243 1Cu 3s 0.000036 -0.001906 -0.028328 0.021472 0.010434 0.003926 1Cu 4s 0.010867 0.016691 -0.021854 0.083598 0.028800 -0.009518 1Cu 5s -0.005785 -0.125063 0.661495 -1.551864 -0.368359 0.322784 1Cu 6s -0.149155 0.274613 -0.777810 2.125461 0.077068 -0.543591 1Cu 1pz -0.003102 0.011403 -0.004144 -0.001217 -0.027656 0.012714 1Cu 1px -0.000691 -0.000207 0.016218 -0.013802 -0.008488 -0.002639 1Cu 1py -0.011915 -0.039513 0.016848 -0.003440 0.009852 0.033510 1Cu 2pz 0.008190 -0.031542 0.011204 0.005066 0.076531 -0.035185 1Cu 2px 0.002000 0.000214 -0.043973 0.034450 0.023437 0.007684 1Cu 2py 0.033414 0.112376 -0.048182 0.009271 -0.027547 -0.092548 1Cu 3pz 0.010578 -0.024743 0.011461 -0.016448 0.058097 -0.026088 1Cu 3px 0.000746 0.005034 -0.043351 0.068363 0.018257 0.001486 1Cu 3py 0.017928 0.042693 -0.017256 0.009969 -0.016726 -0.072583 1Cu 1dz2 0.018985 0.009715 0.010032 0.008878 -0.015027 0.006193 1Cu 1dxz 0.002733 -0.015504 0.011394 -0.011430 -0.005534 -0.003965 1Cu 1dyz 0.001867 0.016522 0.006992 -0.011301 0.005944 -0.002581 1Cu 1dx2y2 0.013125 0.004139 -0.015821 0.015234 -0.011519 0.005529 1Cu 1dxy -0.024689 -0.057451 -0.020515 0.017328 -0.006863 0.000563 1Cu 2dz2 0.017876 0.007483 0.006473 0.003483 -0.027116 0.007800 1Cu 2dxz 0.005224 -0.014699 0.006103 -0.006514 -0.000746 -0.007275 1Cu 2dyz -0.008962 0.012174 0.003408 -0.004905 0.005698 0.001574 1Cu 2dx2y2 0.012192 -0.005365 -0.010336 0.001191 -0.006771 0.008669 1Cu 2dxy -0.013036 -0.032871 -0.009936 0.012065 -0.009882 -0.011232 1Cu 3dz2 -0.039118 -0.040587 -0.022978 -0.018525 0.140990 -0.033263 1Cu 3dxz -0.028937 0.054720 -0.020571 -0.002659 -0.015792 0.039755 1Cu 3dyz 0.107404 -0.062474 -0.005548 -0.003272 0.002127 -0.020886 1Cu 3dx2y2 -0.034594 0.040868 0.043612 0.038710 0.016691 -0.046311 1Cu 3dxy 0.045055 0.073789 0.010421 -0.018594 0.045114 0.077176 1Cu 4pz -0.188201 0.568681 -0.237040 0.209726 -1.095222 0.473613 1Cu 4px -0.022572 -0.025379 0.901470 -1.074981 -0.402029 -0.058385 1Cu 4py -0.271979 -0.745560 0.476853 -0.201208 0.278962 1.395387 1Cu 4dz2 -0.709861 -0.014825 -0.011807 0.772819 0.140047 -0.117675 1Cu 4dxz -0.155599 -0.274324 0.070937 0.732135 -0.517223 0.387097 1Cu 4dyz -1.448293 0.697967 -0.030437 0.117884 0.004829 -0.234634 1Cu 4dx2y2 -0.085671 0.854559 -0.163666 -0.642505 -0.296930 -0.287453 1Cu 4dxy -0.849072 -0.624498 0.366598 -0.624567 0.481635 0.298599 1Cu 1f0 -0.000263 0.000072 0.000753 0.000371 -0.001053 -0.000638 1Cu 1f+1 0.000073 -0.000218 -0.001037 -0.000823 0.000797 -0.000302 1Cu 1f-1 -0.000246 0.000476 -0.000677 -0.000251 0.000471 -0.001907 1Cu 1f+2 -0.000823 0.000203 -0.001644 -0.000957 -0.001378 0.000387 1Cu 1f-2 0.000948 0.000199 -0.000917 0.000058 -0.000742 -0.001212 1Cu 1f+3 -0.000004 -0.000283 -0.001699 -0.000744 0.000746 0.000408 1Cu 1f-3 -0.000217 0.000450 -0.000789 -0.000081 -0.000602 -0.000557 2C 1s -0.018817 -0.000092 0.008078 -0.000101 0.003880 -0.004329 2C 2s -0.045353 0.002097 0.020756 0.000379 0.009859 -0.010494 2C 3s 0.046300 -0.049624 -0.011994 -0.007314 -0.020761 0.015144 2C 4s 0.324047 0.588874 0.007343 0.060993 -0.050479 0.021807 2C 5s 7.421645 -9.851886 -8.480449 -2.277917 -0.419482 1.503088 2C 1pz 0.003644 0.005175 0.013784 -0.026065 -0.006471 -0.045671 2C 1px -0.020672 -0.023676 0.008329 0.065163 -0.029858 0.112442 2C 1py -0.027589 0.035621 0.020819 0.009355 0.005546 0.014902 2C 2pz -0.069744 0.063805 0.007150 -0.115471 0.007486 -0.184427 2C 2px -0.095189 -0.061278 0.015069 0.249434 -0.181674 0.366894 2C 2py -0.163747 0.210874 0.052464 0.027602 0.076208 0.002851 2C 3pz 1.962340 -2.424002 -2.288318 -0.373720 0.069920 0.844511 2C 3px 0.496113 -0.422069 -0.662280 -0.892269 -0.050924 -1.015623 2C 3py 1.567649 -1.218509 -1.131721 -0.414056 -0.374450 0.040281 2C 1dz2 0.001646 -0.002000 -0.004979 0.001116 -0.000053 0.003364 2C 1dxz 0.002059 -0.002263 -0.004088 -0.004153 0.005677 -0.004743 2C 1dyz 0.003587 -0.002546 -0.003529 -0.001429 -0.000831 0.000933 2C 1dx2y2 -0.001116 0.003482 0.003010 -0.000953 0.001484 -0.000705 2C 1dxy 0.001285 -0.000291 -0.000045 -0.001382 -0.000427 -0.004327 2C 2dz2 -0.059512 0.045456 0.013203 0.008504 0.046927 0.005539 2C 2dxz -0.001127 0.080624 0.018443 -0.002546 0.005740 -0.056904 2C 2dyz -0.057951 -0.039429 -0.018296 -0.039399 -0.015368 -0.042134 2C 2dx2y2 0.006616 0.024661 -0.036056 -0.013347 0.048571 -0.043839 2C 2dxy -0.012938 0.014090 -0.016866 0.027733 0.104998 0.036256 2C 1f0 0.003666 -0.001930 -0.002591 0.000974 -0.006843 0.003800 2C 1f+1 0.000310 0.002080 0.000836 -0.001240 -0.001054 -0.001844 2C 1f-1 0.004262 0.001852 -0.006515 -0.002572 0.001506 -0.001715 2C 1f+2 0.001475 0.002022 0.000815 -0.000867 -0.000163 -0.001501 2C 1f-2 0.011073 0.001157 -0.009143 0.001685 -0.002925 0.003933 2C 1f+3 -0.013216 0.003583 0.007046 0.001866 0.001172 -0.001317 2C 1f-3 0.009801 -0.004516 -0.005725 -0.000661 -0.001879 0.002840 3C 1s 0.017828 0.002083 0.006634 -0.001156 -0.001240 -0.001311 3C 2s 0.043311 0.002430 0.017159 -0.002236 -0.003503 -0.002787 3C 3s -0.064426 -0.004363 -0.008386 -0.012542 0.011071 0.002898 3C 4s -0.104340 -0.165690 0.003724 0.182667 0.032102 -0.000565 3C 5s -7.627632 11.885841 -7.197945 -0.666966 0.350634 0.052023 3C 1pz 0.038332 0.015610 0.013621 -0.007856 0.025971 0.003101 3C 1px -0.009917 -0.020597 0.008441 0.075475 -0.099343 -0.045267 3C 1py -0.002448 -0.017058 -0.015557 0.010672 -0.027793 0.000845 3C 2pz 0.230025 0.140697 0.027448 -0.028730 0.023366 0.043237 3C 2px 0.024235 0.006154 0.013739 0.331758 -0.330816 -0.243906 3C 2py -0.129990 -0.202079 -0.002334 0.027382 -0.141302 0.027690 3C 3pz -1.338037 1.383191 -0.786811 0.013936 -0.138116 0.104086 3C 3px -0.553337 1.190257 -0.513278 -0.598896 1.114831 -0.035731 3C 3py 1.852736 -3.246651 2.053320 -0.040564 0.142517 -0.085135 3C 1dz2 -0.000698 -0.000682 0.000436 -0.001254 -0.000242 0.000068 3C 1dxz -0.001197 0.001928 -0.002418 0.000697 0.002829 -0.000289 3C 1dyz 0.002387 -0.005431 0.002311 -0.001643 -0.000367 0.002390 3C 1dx2y2 0.002512 -0.004878 0.005812 -0.001118 0.004807 0.001062 3C 1dxy 0.001054 -0.003998 0.002518 0.005289 -0.004489 -0.005451 3C 2dz2 -0.027159 0.001227 0.022266 -0.005049 0.100911 -0.055608 3C 2dxz 0.009360 0.055610 0.013549 -0.022612 0.025668 0.051103 3C 2dyz -0.050332 -0.063703 0.030638 0.006951 -0.000047 0.026333 3C 2dx2y2 -0.064405 -0.008296 -0.029504 -0.019196 -0.000091 0.036808 3C 2dxy -0.064526 -0.080601 -0.004721 0.007788 -0.062701 0.003375 3C 1f0 -0.002957 -0.002274 0.001823 -0.002657 0.002293 0.002777 3C 1f+1 -0.013523 0.001333 -0.006546 0.000523 -0.000448 -0.000757 3C 1f-1 -0.007495 0.002090 -0.003541 0.002332 0.002828 -0.001472 3C 1f+2 0.007980 -0.004928 0.008640 -0.001488 0.000442 0.000019 3C 1f-2 -0.002277 -0.003229 0.000503 -0.001145 0.000845 0.002362 3C 1f+3 -0.003536 0.007817 -0.004445 -0.003487 0.006031 0.004026 3C 1f-3 -0.002604 0.000107 -0.001376 -0.000256 -0.002964 0.002242 4C 1s -0.000959 0.007176 -0.006374 0.000259 -0.002419 0.001722 4C 2s -0.002164 0.015413 -0.014766 0.000495 -0.004928 0.004257 4C 3s -0.101436 -0.045688 -0.025260 0.016494 0.017112 -0.037397 4C 4s 1.168132 -0.183929 0.187377 -0.231971 -0.119994 0.258529 4C 5s -2.137985 5.602005 6.886955 1.294458 -0.339022 -0.632399 4C 1pz 0.024968 0.030445 0.045799 0.059193 -0.043223 0.071858 4C 1px 0.051277 0.047184 -0.016067 -0.162255 0.084439 -0.218251 4C 1py 0.031023 0.010869 0.017484 -0.002500 0.012747 -0.045800 4C 2pz 0.083543 0.182025 0.229570 -0.036631 0.007887 -0.003818 4C 2px 0.040606 0.167097 -0.085500 0.068071 -0.089269 0.032780 4C 2py 0.006621 0.248020 0.164877 0.050556 0.008724 -0.011757 4C 3pz 5.352689 -4.619563 -3.743735 -1.551898 -0.469104 0.738331 4C 3px 0.954264 -1.242445 -0.703002 0.842663 -0.003493 0.688369 4C 3py 3.313071 -3.599409 -2.581387 -0.776244 -0.078374 0.713505 4C 1dz2 0.005297 -0.001558 -0.003608 -0.005729 0.005185 -0.006920 4C 1dxz -0.000273 -0.004612 -0.002678 0.008208 -0.006072 0.009981 4C 1dyz 0.009063 -0.001261 -0.009939 -0.003296 -0.004605 0.000408 4C 1dx2y2 -0.004849 0.002068 0.004528 -0.000507 0.000901 -0.000135 4C 1dxy -0.000554 -0.001014 -0.001706 0.005479 -0.001601 0.010979 4C 2dz2 0.028390 -0.183426 -0.010381 -0.097973 -0.009947 -0.086711 4C 2dxz -0.117440 -0.063586 -0.076642 0.214056 -0.136172 0.204723 4C 2dyz 0.001740 -0.052117 0.071498 0.005772 0.097681 -0.011062 4C 2dx2y2 0.175137 0.080393 0.050418 -0.006061 -0.129310 0.026875 4C 2dxy 0.046802 0.042360 0.055423 0.125112 -0.109740 0.186311 4C 1f0 -0.004132 -0.005559 -0.006189 -0.000056 -0.003401 0.001603 4C 1f+1 -0.011466 -0.010552 -0.013116 0.003201 0.004837 -0.001695 4C 1f-1 0.001021 -0.003020 -0.002268 -0.004578 0.005091 -0.005615 4C 1f+2 0.011209 0.002631 0.010329 -0.009133 0.002613 -0.008226 4C 1f-2 0.000028 0.001163 -0.001664 0.006407 -0.006744 0.005103 4C 1f+3 0.002583 -0.003684 0.003522 -0.008239 0.006344 -0.011703 4C 1f-3 -0.005492 -0.006451 -0.010059 -0.007672 0.007884 -0.013359 5C 1s 0.003031 -0.003423 -0.006718 -0.000581 0.004254 0.000549 5C 2s 0.006413 -0.009097 -0.015521 -0.002208 0.009620 0.001733 5C 3s 0.090661 0.141397 -0.030600 0.023931 -0.060804 -0.015606 5C 4s -1.106269 -0.397629 0.283176 -0.134396 0.368103 0.059840 5C 5s 2.620566 -7.027600 6.315910 0.625292 0.709581 -0.307063 5C 1pz -0.055402 -0.071661 0.010981 0.060702 -0.083895 -0.040905 5C 1px 0.014766 0.004479 0.043995 -0.172837 0.191979 0.130366 5C 1py 0.056338 0.070778 -0.034297 -0.056368 0.057295 0.032320 5C 2pz -0.020041 -0.301365 0.123300 0.012441 0.011014 0.016001 5C 2px 0.083112 -0.041047 0.223786 0.048636 -0.024377 -0.071306 5C 2py 0.086982 0.320422 -0.154270 -0.005148 -0.077174 0.002018 5C 3pz -2.669438 4.359568 -1.840633 -0.247095 0.473436 -0.025686 5C 3px -1.880157 2.425701 -1.256536 0.976848 -0.451208 0.038889 5C 3py 4.681501 -6.894638 2.966264 0.182669 -0.702821 -0.017555 5C 1dz2 -0.000437 0.003122 -0.000801 -0.000603 0.005642 -0.000240 5C 1dxz -0.003659 0.007818 -0.003003 0.003349 -0.006586 -0.001550 5C 1dyz 0.006068 -0.007828 0.008283 0.003917 -0.009635 -0.002359 5C 1dx2y2 0.002528 -0.016763 0.004307 0.004738 -0.004296 -0.002710 5C 1dxy 0.004093 -0.005516 0.003515 -0.010842 0.009344 0.010872 5C 2dz2 0.138051 0.017254 -0.056541 -0.084840 -0.076856 0.076077 5C 2dxz 0.061108 -0.008586 -0.013359 0.125308 -0.207558 -0.052332 5C 2dyz 0.050898 0.128335 -0.090456 0.085250 -0.006941 -0.098508 5C 2dx2y2 -0.025918 -0.007380 0.090224 0.155090 -0.100734 -0.117515 5C 2dxy 0.011007 0.012004 -0.014923 -0.120368 0.191975 0.113851 5C 1f0 0.002888 0.003104 -0.004234 0.004394 -0.010637 -0.004950 5C 1f+1 0.006324 0.007667 -0.010311 -0.004883 0.005330 0.005969 5C 1f-1 -0.001860 0.001092 0.000013 0.004657 0.001268 -0.004270 5C 1f+2 -0.000269 -0.007335 0.002099 -0.000923 0.002272 0.003065 5C 1f-2 -0.005585 -0.011301 0.006827 -0.012119 0.014849 0.010385 5C 1f+3 0.006194 0.011536 -0.011843 -0.007071 0.001474 0.007708 5C 1f-3 -0.007060 -0.012621 0.012188 0.002627 0.006574 0.000037 6C 1s 0.004691 0.000862 -0.006711 -0.000225 0.004211 0.000595 6C 2s 0.011128 0.003255 -0.015508 0.000367 0.009509 0.001852 6C 3s -0.021745 -0.165151 -0.031791 -0.022974 -0.058332 -0.018040 6C 4s -0.597459 1.008514 0.283244 0.155999 0.347220 0.082502 6C 5s 6.572336 3.519721 6.433996 -0.479197 0.738438 -0.340420 6C 1pz -0.001819 -0.089923 -0.015808 0.055079 0.086196 0.040738 6C 1px -0.015232 0.015708 -0.032825 -0.164998 -0.202292 -0.127917 6C 1py 0.000787 0.089585 0.039375 -0.051899 -0.058611 -0.033101 6C 2pz -0.179246 -0.240357 -0.129306 0.008617 -0.007408 -0.018285 6C 2px -0.091314 0.031733 -0.221515 0.038955 0.027502 0.063892 6C 2py 0.140126 0.297469 0.159208 -0.002038 0.075473 0.001427 6C 3pz 4.856755 1.543714 1.920634 -0.217116 -0.459218 0.012457 6C 3px 3.033216 0.582267 1.220361 0.941989 0.534498 -0.059167 6C 3py -8.037846 -2.129705 -3.079945 0.153728 0.665645 0.040261 6C 1dz2 -0.002198 -0.002083 -0.000916 0.000229 0.005735 -0.000278 6C 1dxz -0.008094 -0.003359 -0.002860 -0.003014 -0.006831 -0.001397 6C 1dyz 0.009468 0.001737 0.008674 -0.003190 -0.009644 -0.002647 6C 1dx2y2 0.012495 0.010987 0.004923 -0.004474 -0.004738 -0.002517 6C 1dxy 0.007236 0.001343 0.002946 0.010354 0.009935 0.010638 6C 2dz2 0.096140 -0.103053 -0.061205 0.083622 -0.072466 0.075332 6C 2dxz 0.047884 -0.034620 -0.004799 -0.118321 -0.213531 -0.052966 6C 2dyz -0.045350 -0.125798 -0.088864 -0.091310 -0.010014 -0.096534 6C 2dx2y2 -0.019450 0.022063 0.096899 -0.145434 -0.112094 -0.108825 6C 2dxy 0.006243 -0.013318 -0.022578 0.112523 0.198076 0.112822 6C 1f0 0.000006 0.004252 0.004045 0.004184 0.010763 0.004858 6C 1f+1 -0.000125 0.009638 0.010617 -0.004118 -0.005828 -0.005732 6C 1f-1 0.002257 -0.000399 -0.000244 0.004652 -0.001192 0.004280 6C 1f+2 -0.004476 -0.005669 -0.002244 -0.000908 -0.002218 -0.002931 6C 1f-2 -0.003355 -0.012100 -0.006324 -0.011947 -0.015296 -0.010309 6C 1f+3 0.002586 0.012500 0.012301 -0.006390 -0.001945 -0.007368 6C 1f-3 -0.002495 -0.013932 -0.012518 0.002196 -0.006177 -0.000455 7C 1s -0.005462 -0.004625 -0.006392 -0.000360 -0.002271 0.001603 7C 2s -0.011854 -0.009848 -0.014810 -0.000792 -0.004662 0.004110 7C 3s -0.043056 0.100787 -0.023117 -0.018124 0.016550 -0.040352 7C 4s 0.986303 -0.626896 0.168186 0.232955 -0.105082 0.259245 7C 5s -5.411292 -2.921487 6.902173 -0.857134 -0.421635 -0.435018 7C 1pz 0.002469 0.040899 -0.047600 0.054114 0.046383 -0.072556 7C 1px -0.006937 0.068434 0.022960 -0.153329 -0.093830 0.220932 7C 1py -0.015746 0.028734 -0.017460 -0.002257 -0.015912 0.048872 7C 2pz 0.061417 0.195039 -0.224126 -0.048725 -0.014908 0.003092 7C 2px 0.084609 0.151872 0.078063 0.066635 0.104537 -0.039885 7C 2py 0.160869 0.191586 -0.163559 0.040360 -0.004282 0.007720 7C 3pz -7.170337 -0.055333 3.808894 -1.248944 0.367974 -0.588698 7C 3px -1.530157 -0.311149 0.623689 0.888041 0.066296 -0.674522 7C 3py -4.908353 -0.583421 2.583733 -0.555064 0.043051 -0.659347 7C 1dz2 0.005101 -0.002104 -0.003752 0.005262 0.006000 -0.007868 7C 1dxz 0.003286 0.003697 -0.002423 -0.007847 -0.006462 0.009812 7C 1dyz 0.007921 -0.004728 -0.010175 0.003050 -0.004155 -0.000267 7C 1dx2y2 -0.005233 0.001593 0.004513 0.000700 0.000725 0.000255 7C 1dxy 0.000410 0.001151 -0.001546 -0.005245 -0.001876 0.011074 7C 2dz2 0.141051 0.115411 -0.013805 0.093388 -0.004487 -0.082359 7C 2dxz -0.051938 0.124581 -0.060872 -0.209511 -0.156443 0.211803 7C 2dyz 0.031437 0.036556 0.071880 -0.011801 0.088991 -0.000123 7C 2dx2y2 0.078950 -0.174456 0.048483 0.017160 -0.123345 0.019413 7C 2dxy 0.001601 -0.064822 0.063473 -0.114906 -0.118636 0.189470 7C 1f0 -0.000556 -0.006875 0.005928 0.000063 0.003514 -0.001467 7C 1f+1 0.001390 -0.015671 0.012761 0.004166 -0.004644 0.001863 7C 1f-1 -0.003009 -0.001700 0.002558 -0.004014 -0.005468 0.005690 7C 1f+2 -0.006631 0.009469 -0.009648 -0.009451 -0.003595 0.008400 7C 1f-2 0.000766 0.000874 0.001276 0.006065 0.007269 -0.005293 7C 1f+3 -0.004493 -0.001143 -0.003094 -0.007834 -0.006907 0.011683 7C 1f-3 -0.000624 -0.008523 0.010453 -0.006617 -0.008556 0.013719 8C 1s 0.012433 -0.013200 0.006406 0.001406 -0.001260 -0.001210 8C 2s 0.031894 -0.030116 0.016685 0.002845 -0.003538 -0.002583 8C 3s -0.046708 0.044926 -0.008390 0.013100 0.010971 0.002580 8C 4s 0.023057 0.195080 0.014696 -0.191238 0.032860 -0.000875 8C 5s -13.519737 -3.928361 -7.389297 0.564332 0.269807 0.106097 8C 1pz -0.020693 0.037028 -0.012293 -0.006395 -0.025855 -0.003939 8C 1px -0.000342 -0.023598 -0.014108 0.069615 0.103415 0.043880 8C 1py -0.007327 -0.014754 0.013867 0.011153 0.028958 -0.000735 8C 2pz -0.090074 0.255815 -0.020312 -0.025074 -0.022306 -0.047638 8C 2px 0.004609 0.014682 -0.033983 0.314481 0.348292 0.237158 8C 2py -0.022866 -0.233926 -0.006621 0.022572 0.143936 -0.024310 8C 3pz 1.926866 0.154749 0.793370 0.002881 0.147348 -0.106765 8C 3px 1.165192 0.552913 0.590844 -0.533073 -1.146618 0.042726 8C 3py -3.534817 -1.220054 -2.088308 -0.068610 -0.176337 0.103484 8C 1dz2 -0.000048 0.000991 0.000394 0.001241 -0.000212 0.000015 8C 1dxz -0.002133 -0.000660 -0.002398 -0.000953 0.002786 -0.000306 8C 1dyz 0.005381 0.002453 0.002296 0.001721 -0.000293 0.002370 8C 1dx2y2 0.005167 0.001987 0.005798 0.001157 0.005002 0.000997 8C 1dxy 0.003233 0.002303 0.002893 -0.005014 -0.004683 -0.005430 8C 2dz2 -0.022206 0.016803 0.021095 0.001076 0.105123 -0.059265 8C 2dxz -0.026922 -0.047345 0.011471 0.021847 0.024237 0.051056 8C 2dyz 0.003036 0.079342 0.031733 -0.006235 -0.000419 0.026374 8C 2dx2y2 -0.041747 0.046530 -0.029391 0.018643 0.002705 0.033943 8C 2dxy -0.001085 0.103956 -0.000932 -0.003021 -0.064008 0.003273 8C 1f0 0.000848 -0.003699 -0.001543 -0.002627 -0.002451 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33O 1dxy 0.002148 0.002235 -0.000805 0.002426 0.004161 -0.002170 33O 2dz2 0.007171 0.009636 -0.011567 -0.009595 -0.027517 0.011728 33O 2dxz 0.027435 -0.021233 -0.001164 0.039303 0.006075 -0.041318 33O 2dyz -0.004556 0.013698 0.007286 0.005163 0.011671 0.008408 33O 2dx2y2 -0.003580 0.012819 -0.008739 -0.019532 -0.030354 0.010087 33O 2dxy 0.003116 -0.007931 0.001204 0.018646 0.010510 -0.011238 33O 1f0 0.001336 0.001165 0.000602 0.001059 0.000216 -0.000357 33O 1f+1 0.000406 -0.002185 0.000928 0.001461 0.001320 -0.001800 33O 1f-1 0.000833 0.000489 -0.001434 0.000204 0.001575 -0.000580 33O 1f+2 -0.000455 0.001139 -0.000410 -0.001731 -0.001456 0.001908 33O 1f-2 0.001235 -0.000767 -0.000914 0.000199 -0.000566 -0.000470 33O 1f+3 0.000458 0.000448 -0.000692 -0.000543 -0.000772 0.000006 33O 1f-3 0.000585 -0.000592 0.000241 0.000059 -0.000394 -0.000092 34O 1s -0.000942 0.002530 -0.004318 0.004283 0.000010 0.003479 34O 2s -0.003761 0.005562 -0.010980 0.011386 0.000965 0.008614 34O 3s 0.031383 0.005675 0.031484 -0.034297 -0.014580 -0.017158 34O 4s -0.157505 -0.061981 0.001312 0.030263 0.049746 -0.040579 34O 5s 1.190787 -0.365036 -0.392897 0.371026 0.275985 0.453336 34O 1pz -0.023870 0.026733 -0.030881 0.034176 -0.049829 0.012096 34O 1px 0.011739 0.026818 -0.008282 -0.087553 -0.094129 -0.063926 34O 1py 0.001577 -0.040134 0.010921 0.043697 0.034536 0.069379 34O 2pz -0.010620 0.057749 -0.027916 0.095267 -0.090591 0.068567 34O 2px 0.000888 -0.014962 -0.086641 -0.061354 -0.086008 -0.008975 34O 2py -0.060381 -0.059524 -0.011524 0.046754 -0.019529 0.091553 34O 3pz -0.344852 -0.141954 -0.142826 -0.430150 -0.122324 -0.412636 34O 3px 0.574494 -0.488045 -0.413561 0.344248 -0.027462 0.090471 34O 3py 0.742247 0.212707 0.542633 -0.107937 0.519069 0.014673 34O 1dz2 0.001338 -0.002785 -0.002177 -0.000752 -0.000938 -0.000811 34O 1dxz 0.000792 -0.000191 -0.001677 0.003849 0.003084 0.000652 34O 1dyz 0.001278 -0.002295 0.001099 0.000845 0.001867 0.002157 34O 1dx2y2 -0.000101 0.001125 0.003737 -0.000473 0.003138 -0.000084 34O 1dxy -0.003917 -0.002954 -0.002300 -0.001801 -0.001886 0.000243 34O 2dz2 0.007393 0.015982 0.005876 -0.016409 -0.021477 -0.026620 34O 2dxz 0.006054 0.005541 0.003245 -0.000376 0.001515 -0.000359 34O 2dyz -0.008872 -0.004122 -0.006237 0.013213 0.008999 0.011201 34O 2dx2y2 0.015430 -0.020383 -0.006215 0.028194 0.017282 0.013333 34O 2dxy -0.004560 0.010626 0.008175 -0.020512 -0.013695 -0.018993 34O 1f0 -0.000006 0.000309 0.000828 0.000245 0.001298 0.000056 34O 1f+1 0.000911 0.001442 0.001118 -0.001179 -0.001016 -0.000882 34O 1f-1 -0.000011 -0.000154 -0.000132 0.000556 0.000847 0.000064 34O 1f+2 0.001726 0.000169 0.001543 0.000093 -0.000233 0.000623 34O 1f-2 0.000176 0.000274 0.000015 0.000554 0.001134 0.000208 34O 1f+3 0.000433 0.002175 0.000575 -0.000468 -0.000761 -0.000866 34O 1f-3 0.000339 -0.001667 -0.000909 0.001019 0.001944 0.001145 35O 1s 0.000598 -0.002157 -0.003162 0.003055 0.003453 -0.002351 35O 2s 0.002860 -0.004928 -0.008122 0.008437 0.008057 -0.006440 35O 3s -0.029698 -0.004642 0.024176 -0.030285 -0.008822 0.021431 35O 4s 0.179205 0.059163 -0.015717 0.055780 -0.094423 0.024551 35O 5s -1.086763 0.766198 -0.104933 0.092950 0.781517 -1.013787 35O 1pz 0.007947 0.004198 0.017435 0.007974 -0.056158 0.036540 35O 1px -0.028729 0.017080 0.015592 -0.057159 -0.070765 0.105100 35O 1py -0.019460 -0.032294 -0.011447 -0.065212 -0.012991 0.098221 35O 2pz -0.010635 0.026364 0.056734 0.049186 -0.083245 -0.018736 35O 2px -0.002983 0.091715 -0.026761 -0.039398 -0.050462 0.058384 35O 2py -0.020032 -0.033518 -0.028178 -0.083949 0.068419 0.106282 35O 3pz 0.444150 0.024462 -0.474872 -0.240579 -0.045849 0.616019 35O 3px -0.638250 0.530836 -0.119924 0.305619 0.360515 -0.391785 35O 3py -0.099470 0.498210 -0.203031 0.311325 -0.185059 -0.054130 35O 1dz2 0.000640 0.000579 -0.000218 -0.001045 0.000715 0.002452 35O 1dxz -0.003100 -0.002448 0.001746 0.004340 0.000720 -0.002964 35O 1dyz -0.000536 -0.001346 0.000711 0.000521 -0.001406 0.000900 35O 1dx2y2 0.001600 -0.000706 0.001307 -0.001260 -0.000024 0.001011 35O 1dxy 0.000710 -0.004664 0.000195 0.000589 -0.001560 -0.000441 35O 2dz2 0.013667 -0.007986 0.002456 -0.015207 -0.016843 0.039530 35O 2dxz 0.005891 0.004556 -0.004759 0.016177 0.015115 -0.015103 35O 2dyz -0.009698 0.005875 0.002620 -0.014685 0.003078 -0.014171 35O 2dx2y2 0.002976 0.005043 -0.006968 0.013968 0.016000 -0.022086 35O 2dxy 0.001797 0.020224 0.001212 0.020354 0.023309 -0.038862 35O 1f0 0.000372 -0.000901 -0.000245 -0.000372 -0.000535 0.000736 35O 1f+1 0.000292 -0.000064 0.000742 -0.001274 -0.000705 0.001663 35O 1f-1 0.000533 -0.000259 -0.001131 -0.000565 -0.000655 0.001398 35O 1f+2 0.000400 0.001721 0.000094 0.000328 -0.000254 -0.001001 35O 1f-2 -0.000292 0.000858 -0.000391 0.000313 0.000541 -0.000696 35O 1f+3 -0.001290 -0.000214 0.000468 -0.000287 0.001154 0.000621 35O 1f-3 -0.000206 -0.001910 0.000636 -0.000973 -0.001307 0.002089 204 205 206 207 208 209 0.58593 0.59416 0.61259 0.61430 0.62370 0.62871 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.001640 0.000613 0.006352 -0.001717 0.001107 0.003675 0Cu 2s -0.006183 -0.001010 -0.022603 0.007582 -0.005982 -0.008338 0Cu 3s 0.011256 0.006468 0.045916 -0.009893 0.004514 0.034743 0Cu 4s 0.032714 -0.001701 0.111814 -0.048813 0.044716 0.009562 0Cu 5s -0.550741 0.133259 -0.843960 0.486418 -0.557854 -0.012557 0Cu 6s 0.249791 -2.184459 -2.901567 1.061556 0.166547 -0.528348 0Cu 1pz -0.013190 0.010499 0.002109 0.010578 0.005816 0.000921 0Cu 1px -0.009207 0.005232 -0.007888 0.006592 -0.002624 -0.015304 0Cu 1py 0.005138 -0.012321 -0.000369 0.011945 -0.000919 0.002991 0Cu 2pz 0.036473 -0.030295 -0.005225 -0.029031 -0.019348 -0.003490 0Cu 2px 0.025603 -0.016406 0.020394 -0.017981 0.007786 0.043083 0Cu 2py -0.013643 0.033060 0.000382 -0.036136 0.002176 -0.008111 0Cu 3pz 0.028327 -0.008073 -0.011113 -0.026413 0.024452 0.009529 0Cu 3px 0.017961 0.011216 0.033468 -0.018933 0.000771 0.026353 0Cu 3py -0.017458 0.037808 0.008497 0.009509 0.007907 -0.008615 0Cu 1dz2 -0.021911 0.023094 -0.003562 -0.016046 -0.014146 -0.012963 0Cu 1dxz -0.007462 0.005681 0.004007 0.028518 -0.014042 -0.007684 0Cu 1dyz 0.005969 -0.008193 0.003825 0.006959 0.015877 0.015277 0Cu 1dx2y2 -0.024017 0.012605 -0.006504 0.003447 0.012498 -0.038159 0Cu 1dxy -0.004855 -0.000333 -0.005327 -0.000755 -0.037625 -0.000497 0Cu 2dz2 -0.026506 0.008639 -0.014830 -0.012366 0.002592 -0.002894 0Cu 2dxz -0.018536 -0.002421 -0.011413 0.031268 -0.011631 -0.006239 0Cu 2dyz -0.001004 -0.001346 -0.001766 0.009057 0.008816 0.012740 0Cu 2dx2y2 -0.024765 0.005914 0.014140 0.005772 0.016408 -0.012592 0Cu 2dxy -0.007105 -0.002728 0.006114 -0.005651 -0.035070 0.003022 0Cu 3dz2 0.124417 -0.008506 0.110441 0.052974 -0.044833 -0.026046 0Cu 3dxz 0.091908 0.024918 0.112272 -0.141633 0.042555 0.039911 0Cu 3dyz 0.062600 -0.013475 0.029538 -0.047417 -0.032036 -0.075151 0Cu 3dx2y2 0.106389 -0.025551 -0.148477 -0.035246 -0.053421 0.000383 0Cu 3dxy 0.035522 0.031049 -0.063204 0.030370 0.145110 -0.042949 0Cu 4pz -0.569275 0.220808 0.079862 0.807797 -0.304857 -0.270071 0Cu 4px -0.257401 -0.014890 -0.250402 0.383679 0.022164 -0.439597 0Cu 4py 0.332550 -0.783319 -0.111818 -0.021266 -0.382489 0.182190 0Cu 4dz2 -0.641778 0.674627 -0.504937 -0.113102 -0.870557 0.000714 0Cu 4dxz -0.083507 0.479867 -0.603553 -0.074702 0.025435 -0.548724 0Cu 4dyz -0.300520 0.072761 -0.002799 0.343154 0.123084 -0.345296 0Cu 4dx2y2 -0.024731 0.113707 0.734152 0.100376 -0.644546 -0.342273 0Cu 4dxy 0.217334 -0.104479 0.308685 0.317863 -0.173470 0.329837 0Cu 1f0 0.000305 0.000256 0.000123 -0.000043 0.000976 -0.001044 0Cu 1f+1 -0.000150 0.001046 -0.000044 0.000883 0.000346 0.000078 0Cu 1f-1 0.000379 0.000102 -0.000081 -0.000925 -0.000986 -0.000174 0Cu 1f+2 -0.001108 0.000666 -0.000068 -0.001045 -0.000176 0.000262 0Cu 1f-2 -0.000546 -0.000515 -0.000206 0.000122 0.000026 0.000905 0Cu 1f+3 0.000851 -0.000053 0.000122 -0.000137 0.000591 0.000065 0Cu 1f-3 0.000699 -0.000725 -0.000236 0.000776 0.000159 0.000627 1Cu 1s 0.001692 -0.000723 0.006620 0.000371 -0.000979 0.003712 1Cu 2s -0.006564 0.001415 -0.023922 -0.002828 0.005818 -0.008359 1Cu 3s 0.011292 -0.007240 0.047236 0.000102 -0.003080 0.035197 1Cu 4s 0.035881 -0.000370 0.121139 0.025489 -0.045912 0.008910 1Cu 5s -0.601825 -0.085119 -0.946520 -0.323868 0.585925 -0.019901 1Cu 6s 0.414779 2.111659 -3.088348 -0.407969 -0.207966 -0.503434 1Cu 1pz 0.014661 0.010679 0.000135 0.010307 0.005294 -0.000957 1Cu 1px 0.009681 0.004641 0.009015 0.004681 -0.002295 0.015228 1Cu 1py -0.005475 -0.011065 0.002963 0.011205 -0.000721 -0.003051 1Cu 2pz -0.040621 -0.030743 -0.000914 -0.028173 -0.017882 0.003595 1Cu 2px -0.027127 -0.014698 -0.023509 -0.013013 0.006845 -0.042924 1Cu 2py 0.014408 0.029669 -0.008172 -0.034141 0.001700 0.008383 1Cu 3pz -0.030477 -0.008978 0.005312 -0.027080 0.025546 -0.009471 1Cu 3px -0.016617 0.011682 -0.036303 -0.011120 0.000456 -0.025604 1Cu 3py 0.020071 0.034169 -0.007092 0.011762 0.006698 0.007523 1Cu 1dz2 -0.023236 -0.020645 0.000280 0.015859 0.013697 -0.013620 1Cu 1dxz -0.007618 -0.004975 -0.001893 -0.029956 0.015717 -0.007558 1Cu 1dyz 0.006490 0.007484 0.002132 -0.006786 -0.016312 0.015197 1Cu 1dx2y2 -0.024009 -0.010040 -0.006682 -0.003131 -0.012640 -0.038582 1Cu 1dxy -0.004384 0.001031 -0.005057 0.001448 0.038491 0.000433 1Cu 2dz2 -0.026449 -0.005576 -0.011655 0.014953 -0.002912 -0.003536 1Cu 2dxz -0.018129 0.003557 -0.017637 -0.028628 0.012333 -0.005906 1Cu 2dyz -0.000717 0.001323 -0.003588 -0.007704 -0.009280 0.012642 1Cu 2dx2y2 -0.024342 -0.003148 0.012877 -0.008951 -0.016222 -0.012971 1Cu 2dxy -0.006456 0.003457 0.007130 0.004144 0.035308 0.003426 1Cu 3dz2 0.120213 -0.006270 0.095505 -0.075763 0.048040 -0.023234 1Cu 3dxz 0.089580 -0.028598 0.139241 0.115820 -0.044699 0.037988 1Cu 3dyz 0.059890 0.007130 0.037724 0.035450 0.036067 -0.073277 1Cu 3dx2y2 0.105988 0.012695 -0.138334 0.065327 0.050987 0.002056 1Cu 3dxy 0.031137 -0.034258 -0.067515 -0.017572 -0.144009 -0.042658 1Cu 4pz 0.614873 0.230751 0.094246 0.800327 -0.345762 0.267227 1Cu 4px 0.248963 -0.021569 0.317293 0.317073 0.019581 0.425270 1Cu 4py -0.383347 -0.715252 0.119294 -0.053720 -0.372508 -0.171426 1Cu 4dz2 -0.685788 -0.616547 -0.459456 0.226545 0.866688 0.023711 1Cu 4dxz -0.114309 -0.468967 -0.571878 0.156765 0.036213 -0.542639 1Cu 4dyz -0.287513 -0.043522 -0.090205 -0.346740 -0.083969 -0.362345 1Cu 4dx2y2 -0.064594 -0.102228 0.690913 -0.254709 0.666188 -0.375525 1Cu 4dxy 0.221585 0.088237 0.223194 -0.369777 0.214924 0.330497 1Cu 1f0 -0.000279 0.000292 -0.000116 0.000011 0.000942 0.001077 1Cu 1f+1 0.000259 0.000996 0.000229 0.000912 0.000246 -0.000086 1Cu 1f-1 -0.000403 0.000067 -0.000111 -0.000867 -0.000994 0.000191 1Cu 1f+2 0.001142 0.000635 -0.000164 -0.001072 -0.000146 -0.000237 1Cu 1f-2 0.000496 -0.000595 0.000229 0.000059 0.000048 -0.000919 1Cu 1f+3 -0.000877 0.000016 -0.000145 -0.000075 0.000571 -0.000060 1Cu 1f-3 -0.000742 -0.000639 0.000403 0.000744 0.000084 -0.000640 2C 1s 0.003263 0.007202 -0.003647 -0.002050 0.009740 0.001870 2C 2s 0.007926 0.017922 -0.007907 -0.008936 0.025868 0.004682 2C 3s -0.011706 -0.010756 -0.015016 0.060115 -0.017318 0.005053 2C 4s -0.146300 -0.162759 0.187280 -0.338214 -0.175669 0.048503 2C 5s 2.061021 -0.737125 0.764356 6.605387 -3.011268 -1.860432 2C 1pz -0.020391 -0.006206 -0.040464 0.032159 -0.004475 0.012534 2C 1px 0.032088 0.014363 -0.015506 0.025209 -0.026073 0.011308 2C 1py 0.011850 0.040764 -0.033255 0.005315 0.026392 -0.011378 2C 2pz -0.104950 -0.009174 -0.138167 0.107874 0.025433 0.020218 2C 2px 0.116814 0.122190 -0.037995 0.065806 -0.144017 0.068163 2C 2py 0.166843 0.162163 -0.090802 0.049824 0.053037 -0.029082 2C 3pz 0.558307 -0.217199 0.655377 1.373511 -0.478238 -0.447507 2C 3px 0.051018 0.114250 0.321207 0.069198 -0.174622 -0.003330 2C 3py 0.064675 -0.591145 0.444990 1.249614 -1.282921 0.005945 2C 1dz2 0.006071 0.001100 0.002958 0.002901 -0.001038 -0.001284 2C 1dxz 0.000472 -0.001713 0.002079 0.000349 0.002928 -0.001959 2C 1dyz -0.002860 -0.002665 0.001807 0.002361 -0.002648 0.000522 2C 1dx2y2 -0.001432 -0.000559 -0.001127 -0.000486 0.002433 -0.000569 2C 1dxy -0.000848 0.001473 -0.000135 -0.000610 -0.003347 0.001296 2C 2dz2 0.084993 0.049148 0.009247 0.048841 0.096457 -0.063773 2C 2dxz -0.017886 0.009997 -0.011822 0.025831 -0.020506 0.014140 2C 2dyz 0.006227 0.036464 0.018128 0.035812 -0.002207 0.068821 2C 2dx2y2 0.130051 0.032260 0.049250 -0.013043 0.009266 -0.047003 2C 2dxy 0.020304 -0.021018 0.008473 0.002586 0.136242 -0.038588 2C 1f0 -0.003333 0.001147 -0.000126 0.002102 -0.005258 -0.000923 2C 1f+1 -0.006865 -0.000549 0.000189 0.002288 0.001632 0.002430 2C 1f-1 -0.000456 -0.003880 0.001527 0.005203 -0.006868 -0.003258 2C 1f+2 -0.005171 0.001490 -0.002053 -0.003471 0.005182 -0.002439 2C 1f-2 -0.002029 -0.005009 0.003684 0.004241 -0.010653 -0.002260 2C 1f+3 0.002969 0.006350 -0.002346 -0.000681 0.007655 0.002569 2C 1f-3 0.000104 -0.005865 0.003533 0.002785 -0.009267 0.000703 3C 1s 0.002325 -0.003184 -0.005972 -0.009578 0.000049 0.004841 3C 2s 0.005226 -0.010195 -0.013722 -0.025435 -0.002084 0.013057 3C 3s -0.002842 0.037128 -0.009985 0.023161 0.032471 -0.000414 3C 4s 0.084368 -0.194223 0.253615 0.159180 -0.138381 -0.141505 3C 5s -2.422545 5.228630 0.973687 2.498660 2.680096 -0.917016 3C 1pz -0.020037 -0.016288 -0.035611 -0.038798 0.002322 0.018702 3C 1px 0.059627 -0.001291 -0.009601 -0.011112 0.011821 -0.012399 3C 1py -0.010886 -0.011228 0.041829 -0.019824 -0.035991 0.011655 3C 2pz -0.119834 -0.025215 -0.142409 -0.131538 0.024027 0.044939 3C 2px 0.201531 0.001645 -0.029148 -0.020886 0.092247 -0.039385 3C 2py -0.143114 -0.028037 0.120473 -0.039476 -0.115896 0.046012 3C 3pz 0.108156 1.136732 0.557757 1.039242 0.397575 -0.606518 3C 3px -0.659126 0.230974 0.237578 0.651113 0.601734 -0.065920 3C 3py 0.669456 -1.235671 -0.714986 -0.334779 -0.409426 -0.044242 3C 1dz2 0.003083 -0.000097 -0.000165 0.000403 -0.001665 -0.000227 3C 1dxz -0.002036 0.000168 0.001314 0.001701 0.002059 -0.000085 3C 1dyz -0.004308 -0.002051 -0.003227 -0.003801 0.000010 0.002999 3C 1dx2y2 0.003051 -0.003206 -0.002234 0.000803 0.000147 -0.002616 3C 1dxy 0.002514 -0.001856 -0.000682 -0.000149 -0.000313 -0.000560 3C 2dz2 0.090433 -0.057431 0.024488 0.116112 0.037556 -0.081146 3C 2dxz 0.138689 0.067108 0.012771 0.023936 -0.065022 -0.045448 3C 2dyz -0.026821 -0.015493 -0.010499 0.044035 -0.035804 -0.027476 3C 2dx2y2 -0.034455 0.003014 0.022646 0.036928 -0.068652 -0.021460 3C 2dxy 0.008632 0.002470 -0.001207 -0.012120 -0.028800 -0.027234 3C 1f0 -0.001764 -0.000778 0.000491 -0.000999 -0.002457 0.001066 3C 1f+1 -0.003676 0.003672 0.005915 0.011996 0.001585 -0.007432 3C 1f-1 0.006001 0.001030 0.003070 0.002650 -0.001189 -0.002080 3C 1f+2 0.002758 -0.004136 -0.004926 -0.010261 -0.002903 0.007921 3C 1f-2 -0.001328 -0.002855 -0.000702 -0.003386 -0.002200 0.001053 3C 1f+3 0.001245 0.005637 0.003506 0.006213 -0.000908 -0.003332 3C 1f-3 -0.006109 0.001032 -0.001005 0.000974 -0.003804 0.001242 4C 1s -0.005371 -0.001034 0.012469 0.000294 -0.003088 -0.000137 4C 2s -0.011604 -0.001715 0.030137 0.001111 -0.004666 0.000330 4C 3s 0.020462 -0.031223 -0.205496 -0.100314 -0.104860 -0.125386 4C 4s 0.055042 0.191289 0.989192 1.264120 0.569764 1.048797 4C 5s -1.405687 0.853302 1.480003 -3.945053 2.309643 2.397401 4C 1pz 0.022715 0.018851 -0.098974 -0.038251 -0.036068 -0.033575 4C 1px -0.114010 -0.035925 0.005431 -0.013703 0.044840 -0.016724 4C 1py -0.016502 -0.073342 -0.051180 -0.017942 -0.059681 -0.021090 4C 2pz -0.022660 0.029533 0.161337 0.144778 0.088110 0.236700 4C 2px -0.016033 0.151664 0.000659 0.008747 0.143794 -0.013056 4C 2py 0.029196 0.055242 0.081132 0.071932 0.147631 0.069632 4C 3pz 0.818501 -0.363483 1.784928 2.874792 -1.302691 0.121650 4C 3px 0.395515 -0.104525 0.023646 0.510181 -0.089265 -0.251065 4C 3py 0.804775 0.241937 1.084781 1.535980 0.121876 -0.264712 4C 1dz2 0.000130 -0.010186 -0.002758 0.005838 -0.012268 0.001396 4C 1dxz 0.009349 0.000330 -0.008070 0.000045 -0.010891 -0.003682 4C 1dyz -0.001815 -0.000117 0.000851 0.015221 -0.008189 -0.000670 4C 1dx2y2 0.004522 0.003957 0.009766 0.002108 0.003412 0.010866 4C 1dxy 0.001766 0.001398 0.002769 0.007117 0.006257 0.000073 4C 2dz2 -0.174855 -0.041305 -0.035583 -0.138218 0.029886 -0.013853 4C 2dxz 0.009082 0.046711 -0.085346 -0.092135 -0.012460 -0.025446 4C 2dyz 0.136189 0.059074 0.067324 -0.102490 0.247534 0.027811 4C 2dx2y2 -0.163449 -0.052789 0.085167 0.172493 -0.054084 0.160385 4C 2dxy 0.048120 0.133795 0.067505 0.054277 0.012611 0.055536 4C 1f0 0.000216 -0.000361 -0.004972 -0.004736 -0.009248 -0.004967 4C 1f+1 0.002658 -0.005912 -0.011281 -0.009279 -0.008990 -0.013645 4C 1f-1 -0.001692 -0.004071 -0.000600 -0.003335 0.001666 -0.002074 4C 1f+2 -0.009671 -0.003496 0.008791 0.008233 0.007210 0.013579 4C 1f-2 -0.000281 0.006189 0.000275 -0.000684 -0.001885 0.001343 4C 1f+3 0.001490 -0.000016 0.003117 0.000271 -0.002827 0.000492 4C 1f-3 -0.003630 -0.006257 -0.009633 -0.008977 -0.008098 -0.013550 5C 1s 0.005787 0.002294 0.014403 0.002364 -0.000906 -0.004555 5C 2s 0.012701 0.006067 0.034110 0.003533 -0.002087 -0.009032 5C 3s -0.047326 -0.073885 -0.210579 0.083051 -0.082362 -0.055226 5C 4s 0.163881 0.754478 0.993251 -0.414903 1.040995 0.534376 5C 5s 1.939449 -3.358293 1.696865 -2.205608 -1.160074 0.718289 5C 1pz 0.001003 -0.003145 -0.037871 0.096652 -0.001720 -0.044845 5C 1px -0.111782 -0.042375 -0.062941 0.004462 0.015144 0.020209 5C 1py 0.005103 0.042707 0.076454 -0.003465 0.033832 0.030468 5C 2pz 0.033973 -0.056799 0.066652 -0.026965 0.114783 0.129936 5C 2px -0.001939 0.195352 0.075552 -0.212240 0.020558 -0.091546 5C 2py -0.095165 0.010423 -0.146554 0.080180 -0.185947 -0.060602 5C 3pz -0.746176 0.979894 0.991541 -0.319438 0.716522 0.649798 5C 3px -0.358078 1.362885 0.870609 -0.008798 0.009903 -0.360691 5C 3py 0.939992 -2.267397 -1.896928 -1.009194 -1.516829 0.139988 5C 1dz2 -0.000018 -0.006766 -0.005224 -0.002587 -0.003398 0.002809 5C 1dxz 0.003318 0.005044 -0.004572 0.001864 -0.006130 -0.005632 5C 1dyz -0.003238 -0.008166 -0.003447 -0.003660 -0.010248 -0.000891 5C 1dx2y2 0.007241 -0.001174 0.009291 -0.017499 0.000814 0.006108 5C 1dxy -0.003461 -0.005876 0.000053 -0.006096 -0.003894 0.008368 5C 2dz2 -0.234170 -0.034783 -0.141713 -0.034476 -0.062051 0.028018 5C 2dxz -0.084348 -0.050606 -0.076512 -0.092032 -0.103573 0.058762 5C 2dyz 0.179077 0.081710 -0.027743 0.205775 -0.008767 -0.180116 5C 2dx2y2 0.059205 0.154873 0.105632 -0.001285 0.126091 -0.021747 5C 2dxy -0.040015 -0.053594 0.016903 0.106648 0.153562 -0.043836 5C 1f0 0.003571 0.004291 -0.005315 0.001428 -0.006958 -0.003833 5C 1f+1 -0.007929 -0.009291 -0.009099 0.005394 -0.002704 -0.003095 5C 1f-1 0.006040 0.000515 0.002771 0.002342 0.001762 -0.002882 5C 1f+2 -0.006385 -0.001073 -0.000956 0.001677 0.003894 0.001303 5C 1f-2 0.000423 -0.000440 0.006828 -0.002128 0.008103 0.003686 5C 1f+3 -0.007506 -0.003944 -0.010899 0.006826 -0.009507 -0.005034 5C 1f-3 0.007016 0.004585 0.010954 -0.009912 0.009318 0.004359 6C 1s 0.005641 -0.002744 0.013646 -0.005436 0.000861 -0.004339 6C 2s 0.012287 -0.007038 0.032723 -0.010840 0.002029 -0.008637 6C 3s -0.041272 0.077095 -0.221576 -0.035342 0.076809 -0.046751 6C 4s 0.099459 -0.765307 1.047857 0.188912 -0.993991 0.459505 6C 5s 2.235865 3.144716 2.069279 1.726930 1.215113 0.622390 6C 1pz 0.001527 -0.003742 0.057417 0.087734 -0.002510 0.043066 6C 1px 0.106257 -0.048587 0.062771 -0.011116 0.016495 -0.022698 6C 1py -0.001779 0.042792 -0.075195 0.011946 0.034432 -0.028871 6C 2pz -0.033331 -0.054224 -0.068661 -0.014783 0.107027 -0.120531 6C 2px 0.002505 0.198947 -0.118100 -0.181016 0.028973 0.105208 6C 2py 0.093584 0.002350 0.157174 0.045566 -0.175140 0.047349 6C 3pz 0.799949 0.885303 -1.044121 -0.157478 0.712141 -0.653985 6C 3px 0.470623 1.284636 -0.857957 0.197397 -0.025430 0.387654 6C 3py -1.106666 -2.131493 1.662053 -1.341975 -1.505524 -0.105639 6C 1dz2 0.000689 0.006445 -0.004563 0.004021 0.003189 0.003123 6C 1dxz 0.002912 -0.005058 -0.004664 -0.001041 0.005999 -0.005225 6C 1dyz -0.002575 0.008522 -0.002693 0.004115 0.010234 -0.000780 6C 1dx2y2 0.007456 0.000566 0.012600 0.015037 -0.000724 0.005241 6C 1dxy -0.002914 0.006258 0.001269 0.006147 0.003992 0.008308 6C 2dz2 -0.229856 0.058049 -0.130355 0.065031 0.066040 0.032007 6C 2dxz -0.078962 0.060416 -0.055372 0.108361 0.095046 0.059472 6C 2dyz 0.171383 -0.099315 -0.067810 -0.198835 0.002244 -0.173050 6C 2dx2y2 0.049959 -0.156752 0.103909 -0.024715 -0.125355 -0.029671 6C 2dxy -0.039017 0.053929 -0.004675 -0.104421 -0.151482 -0.039338 6C 1f0 -0.003375 0.004403 0.005428 0.000541 -0.006668 0.003647 6C 1f+1 0.007395 -0.009802 0.009916 0.002946 -0.002346 0.002317 6C 1f-1 -0.005958 0.001205 -0.002185 0.002888 0.002051 0.002935 6C 1f+2 0.006415 -0.001536 0.001302 0.001306 0.003761 -0.001309 6C 1f-2 -0.000134 -0.000386 -0.006959 -0.000522 0.007145 -0.003276 6C 1f+3 0.007447 -0.004715 0.011976 0.004291 -0.009575 0.004080 6C 1f-3 -0.006658 0.005223 -0.012542 -0.007173 0.008788 -0.003435 7C 1s -0.005279 0.001702 0.012050 -0.002688 0.002970 -0.000149 7C 2s -0.011453 0.003181 0.029037 -0.006948 0.004434 0.000291 7C 3s 0.023047 0.026263 -0.179110 0.140026 0.104941 -0.126589 7C 4s 0.028623 -0.179255 0.700295 -1.443673 -0.568028 1.066651 7C 5s -1.307069 -0.696589 2.296007 3.614351 -2.262009 2.380140 7C 1pz -0.022446 0.017952 0.089095 -0.054951 -0.035113 0.035601 7C 1px 0.109183 -0.036590 -0.008642 -0.019284 0.049030 0.015615 7C 1py 0.009346 -0.071948 0.046352 -0.030015 -0.056776 0.019647 7C 2pz 0.022255 0.024818 -0.128347 0.168319 0.098604 -0.238005 7C 2px 0.037164 0.142796 -0.000063 0.018811 0.115283 0.003212 7C 2py -0.026492 0.055904 -0.064099 0.088642 0.140787 -0.072902 7C 3pz -0.747888 -0.285198 -1.137774 3.196904 -1.263958 -0.181306 7C 3px -0.384422 -0.086236 0.083562 0.578627 -0.211991 0.257744 7C 3py -0.707175 0.296834 -0.731646 1.789687 0.092657 0.264679 7C 1dz2 0.000779 0.009689 -0.004007 -0.004462 0.011399 0.001693 7C 1dxz 0.009107 -0.000641 -0.007928 0.000969 0.011543 -0.003638 7C 1dyz -0.002184 0.000436 -0.002470 -0.014992 0.007803 -0.000653 7C 1dx2y2 0.004243 -0.004238 0.009181 -0.004096 -0.003067 0.011167 7C 1dxy 0.001689 -0.001167 0.001300 -0.008072 -0.005507 0.000176 7C 2dz2 -0.165064 0.051022 -0.003304 0.142053 -0.026590 -0.016471 7C 2dxz -0.002525 -0.036787 -0.065668 0.103617 0.020614 -0.022659 7C 2dyz 0.132600 -0.073691 0.087405 0.082342 -0.240369 0.026424 7C 2dx2y2 -0.163579 0.073500 0.045069 -0.179829 0.051713 0.165388 7C 2dxy 0.035639 -0.127418 0.056896 -0.073797 -0.008502 0.058525 7C 1f0 -0.000018 -0.000497 0.003820 -0.005468 -0.009348 0.004855 7C 1f+1 -0.003132 -0.005295 0.009136 -0.011424 -0.008948 0.013855 7C 1f-1 0.001182 -0.003833 -0.000085 -0.003566 0.001632 0.002234 7C 1f+2 0.009017 -0.004035 -0.006869 0.009343 0.007535 -0.013510 7C 1f-2 0.001019 0.005746 -0.000512 -0.000424 -0.002048 -0.001469 7C 1f+3 -0.001792 0.000744 -0.003108 0.000807 -0.002521 -0.000410 7C 1f-3 0.002765 -0.005710 0.007464 -0.010944 -0.007856 0.013960 8C 1s 0.002811 0.002943 -0.003920 0.010704 -0.000210 0.004443 8C 2s 0.006615 0.009648 -0.008337 0.027952 0.001704 0.012069 8C 3s -0.006462 -0.037187 -0.014319 -0.020415 -0.031629 -0.000747 8C 4s 0.095945 0.186450 0.213756 -0.217771 0.138318 -0.132482 8C 5s -2.831490 -4.923366 0.492494 -2.538655 -2.676278 -0.822550 8C 1pz 0.016539 -0.016753 0.026668 -0.046345 0.003054 -0.017388 8C 1px -0.059080 0.002666 0.007025 -0.011411 0.011793 0.013311 8C 1py 0.009894 -0.012819 -0.045305 -0.010762 -0.036484 -0.012354 8C 2pz 0.109777 -0.035820 0.110865 -0.159020 0.025535 -0.040912 8C 2px -0.201098 0.018004 0.024289 -0.024645 0.096193 0.043303 8C 2py 0.141645 -0.044114 -0.126359 -0.012952 -0.119916 -0.049496 8C 3pz 0.004521 1.112084 -0.341433 1.153970 0.389771 0.579508 8C 3px 0.677772 0.200483 -0.099290 0.643567 0.616260 0.035735 8C 3py -0.764751 -1.144031 0.643956 -0.453602 -0.399399 0.062484 8C 1dz2 0.003004 -0.000120 -0.000267 -0.000454 0.001628 -0.000213 8C 1dxz -0.002002 -0.000130 0.000956 -0.001796 -0.002091 -0.000101 8C 1dyz -0.004097 0.002423 -0.002386 0.004479 0.000034 0.002875 8C 1dx2y2 0.003317 0.002760 -0.002364 -0.000392 -0.000143 -0.002598 8C 1dxy 0.002655 0.001574 -0.000705 0.000247 0.000219 -0.000698 8C 2dz2 0.094473 0.042017 -0.001302 -0.119516 -0.039118 -0.079175 8C 2dxz 0.130586 -0.076666 0.008962 -0.030127 0.066082 -0.044358 8C 2dyz -0.024759 0.017586 -0.019072 -0.041839 0.036873 -0.024433 8C 2dx2y2 -0.036652 0.002559 0.014285 -0.042277 0.069681 -0.018888 8C 2dxy 0.005381 -0.001294 0.002148 0.010829 0.030440 -0.024901 8C 1f0 0.001737 -0.000908 -0.000732 -0.000517 -0.002536 -0.000863 8C 1f+1 0.004169 0.003209 -0.003275 0.012861 0.001457 0.006899 8C 1f-1 -0.005825 0.001671 -0.002518 0.003325 -0.001043 0.001931 8C 1f+2 -0.003353 -0.003903 0.002861 -0.011338 -0.002782 -0.007589 8C 1f-2 0.000999 -0.002987 0.000047 -0.003685 -0.002311 -0.001222 8C 1f+3 -0.000907 0.005545 -0.002235 0.006786 -0.000795 0.003048 8C 1f-3 0.006188 0.000380 0.001137 0.000804 -0.003832 -0.001371 9C 1s 0.002613 -0.007711 -0.002954 0.002766 -0.009378 0.001901 9C 2s 0.006415 -0.019150 -0.005411 0.010353 -0.024859 0.004722 9C 3s -0.011319 0.011781 -0.027672 -0.056014 0.015650 0.005400 9C 4s -0.121042 0.185567 0.249735 0.298937 0.174561 0.047605 9C 5s 1.865249 0.531672 -0.653658 -6.708181 2.928230 -1.802051 9C 1pz 0.020385 -0.005813 0.045795 0.020446 -0.003225 -0.013981 9C 1px -0.031712 0.012436 0.020250 0.026202 -0.028290 -0.011319 9C 1py -0.008821 0.041148 0.033248 -0.000292 0.026007 0.011837 9C 2pz 0.107979 -0.012250 0.156130 0.068219 0.026650 -0.024624 9C 2px -0.104096 0.112556 0.051326 0.068162 -0.143411 -0.067676 9C 2py -0.153610 0.178099 0.097290 0.032163 0.049360 0.027377 9C 3pz -0.512568 -0.196633 -0.339703 1.530853 -0.484169 0.446877 9C 3px -0.016524 0.154718 -0.303021 0.089980 -0.095176 0.005993 9C 3py -0.091492 -0.562746 -0.168016 1.291829 -1.253181 -0.033187 9C 1dz2 0.005700 -0.001456 0.002197 -0.003613 0.001140 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0.002537 0.002790 -0.027226 -0.002870 0.015490 -0.013299 31O 1f0 0.000343 -0.000463 0.001291 0.000992 -0.000559 0.001587 31O 1f+1 0.001450 -0.000392 0.000078 -0.000743 -0.000101 0.000373 31O 1f-1 0.001504 -0.000465 -0.000238 -0.002273 -0.001130 -0.000845 31O 1f+2 0.000384 -0.000073 -0.002564 -0.001462 -0.000290 -0.001355 31O 1f-2 0.000061 -0.000043 -0.002537 0.000030 0.001480 -0.001813 31O 1f+3 -0.001578 -0.000286 -0.000421 -0.000611 -0.000995 0.000119 31O 1f-3 0.000449 -0.000603 -0.002381 -0.001022 0.001271 -0.001754 32O 1s 0.005138 0.005984 -0.004652 -0.001280 -0.003094 0.008999 32O 2s 0.010873 0.014064 -0.012116 -0.003342 -0.006158 0.017619 32O 3s 0.007751 -0.012918 0.027250 0.007942 -0.013383 0.040553 32O 4s -0.264978 -0.178312 0.008054 0.017721 0.159518 -0.599381 32O 5s 0.743284 0.479633 -0.171594 -0.032592 -0.280118 1.662073 32O 1pz -0.058415 0.014176 0.049256 0.065669 -0.009521 0.058536 32O 1px 0.015062 0.070559 -0.091856 0.021174 -0.023918 0.100147 32O 1py -0.068951 -0.110353 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-0.001145 0.006470 0.007677 32O 2dxy -0.030660 -0.026493 0.004851 -0.008457 0.023436 -0.029769 32O 1f0 0.001389 0.001285 0.000664 -0.000014 -0.000295 0.001483 32O 1f+1 -0.001723 -0.000845 -0.000633 0.000508 0.001144 -0.001678 32O 1f-1 0.001526 0.000919 -0.000035 0.000040 0.000503 0.001535 32O 1f+2 -0.000752 -0.000699 -0.000206 -0.000215 -0.000456 -0.000253 32O 1f-2 0.001524 0.000938 0.000107 0.000359 -0.001526 0.002598 32O 1f+3 -0.000148 -0.000020 0.000254 -0.000097 0.000350 -0.000417 32O 1f-3 -0.000477 -0.000195 0.000235 0.000252 -0.000260 -0.001377 33O 1s 0.005313 -0.001195 -0.000304 0.006915 -0.000834 -0.001501 33O 2s 0.012506 -0.003495 -0.002309 0.016803 -0.001687 -0.004631 33O 3s -0.012989 0.016796 0.029121 -0.029050 -0.003401 0.026131 33O 4s -0.116797 -0.058862 -0.070086 -0.123511 -0.003226 -0.016170 33O 5s 0.598935 -0.008558 -0.628993 0.954414 0.421541 -0.869046 33O 1pz -0.079617 0.042411 0.001157 0.010923 -0.040846 -0.013527 33O 1px 0.030422 0.007931 -0.076213 0.028452 0.021122 -0.049397 33O 1py 0.011778 -0.024572 -0.014583 -0.007465 0.095660 0.019082 33O 2pz -0.118553 0.065085 -0.030048 0.045426 -0.060514 -0.053672 33O 2px -0.020184 0.034673 -0.113437 0.010064 -0.016830 -0.053006 33O 2py 0.058510 -0.033755 -0.018654 -0.021978 0.276812 0.062745 33O 3pz 0.290866 -0.340806 -0.353791 0.502195 0.185878 -0.476963 33O 3px 0.039108 0.004788 0.889120 -0.732046 -0.066616 0.741968 33O 3py -0.106302 0.065403 0.001156 0.186159 -1.233166 -0.438618 33O 1dz2 0.001200 -0.000927 -0.001247 -0.000944 0.001374 0.000615 33O 1dxz -0.000711 -0.000338 -0.000116 0.003055 0.000738 -0.003282 33O 1dyz -0.000993 -0.000530 0.001049 0.000175 0.001447 -0.000452 33O 1dx2y2 0.000366 -0.000119 0.001906 -0.001970 0.000488 0.003460 33O 1dxy 0.002127 -0.000526 0.001864 0.001654 -0.007118 -0.001111 33O 2dz2 -0.002712 0.000463 -0.004193 0.013484 0.009545 -0.010741 33O 2dxz -0.028188 0.020419 0.038690 -0.031361 -0.014796 0.033863 33O 2dyz 0.008970 -0.001924 -0.006396 0.007869 -0.020345 -0.007781 33O 2dx2y2 -0.004092 0.010235 -0.027360 0.014122 0.021075 -0.020342 33O 2dxy -0.001324 -0.003354 0.003310 -0.004964 -0.000002 -0.003839 33O 1f0 -0.000860 0.000118 0.001999 -0.000827 -0.000328 0.001856 33O 1f+1 -0.000096 0.000758 0.001171 -0.002276 0.000613 0.001362 33O 1f-1 0.001598 -0.000372 0.000826 -0.000094 -0.000662 -0.001091 33O 1f+2 0.000321 0.000103 -0.003878 0.001867 0.002872 -0.001708 33O 1f-2 -0.001867 0.001462 0.000138 -0.001191 0.001734 -0.000221 33O 1f+3 0.000198 0.000255 -0.002109 0.001006 0.002483 -0.000925 33O 1f-3 -0.001106 0.000929 -0.000025 -0.000421 -0.000037 -0.000252 34O 1s -0.005187 0.004487 -0.001318 0.008242 0.003427 0.005526 34O 2s -0.012801 0.011570 -0.004607 0.018905 0.007999 0.012967 34O 3s 0.024871 -0.032617 0.031770 -0.009828 -0.008719 -0.014508 34O 4s 0.057599 -0.005600 -0.033018 -0.163117 -0.108158 -0.068403 34O 5s -0.603063 0.768620 -1.104183 -0.274071 0.730102 0.013516 34O 1pz -0.000490 -0.042033 -0.039135 -0.031461 0.021566 -0.054181 34O 1px 0.088473 -0.048558 0.083138 0.012011 -0.012270 0.002344 34O 1py -0.039986 -0.048407 0.022541 0.021351 0.020205 0.008065 34O 2pz -0.018499 -0.101860 -0.082327 -0.109760 0.051229 -0.146336 34O 2px 0.042804 -0.027365 0.073728 -0.010791 0.028559 0.010731 34O 2py -0.043507 -0.115073 0.055721 0.036067 0.044426 0.025973 34O 3pz 0.040318 0.368793 0.339675 0.614498 -0.260271 0.708200 34O 3px -0.161813 0.893162 -1.190354 -0.048120 0.337880 0.170186 34O 3py 0.035016 0.242543 -0.015306 -0.175848 -0.284454 -0.277823 34O 1dz2 -0.001436 0.002297 -0.001722 0.000119 0.001832 -0.000050 34O 1dxz 0.002167 -0.000445 -0.002115 -0.005682 -0.000580 -0.004276 34O 1dyz -0.000376 -0.001405 -0.001901 -0.001094 -0.000492 -0.002297 34O 1dx2y2 0.000729 -0.002797 0.002281 0.001368 -0.002715 -0.000305 34O 1dxy 0.000616 -0.002438 0.000727 -0.000393 0.003476 -0.000765 34O 2dz2 -0.007213 -0.022893 0.030012 0.021596 -0.008603 0.005842 34O 2dxz -0.007301 0.006540 0.003364 0.006770 -0.007788 0.000025 34O 2dyz 0.014392 0.005879 0.003978 -0.004434 -0.006960 -0.002532 34O 2dx2y2 -0.040668 0.028527 -0.051352 -0.004075 0.006443 -0.002335 34O 2dxy 0.027360 -0.015452 0.020532 -0.008059 -0.020594 -0.004886 34O 1f0 0.001181 -0.000078 -0.001288 -0.001775 0.000208 -0.001218 34O 1f+1 0.000622 -0.001236 0.002997 0.001215 -0.001336 -0.000436 34O 1f-1 -0.000306 0.000131 -0.000550 -0.000443 -0.000021 0.000160 34O 1f+2 -0.000748 0.000352 0.000692 0.002134 0.000429 0.001147 34O 1f-2 0.000701 -0.000262 -0.000522 -0.001059 -0.000065 -0.001484 34O 1f+3 0.001667 -0.002144 0.004397 0.001358 -0.000365 0.000546 34O 1f-3 0.000079 0.002456 -0.001314 0.001089 0.000380 0.001835 35O 1s 0.000424 -0.001328 0.001025 0.008237 -0.006618 -0.002599 35O 2s 0.000092 -0.002148 0.001437 0.019047 -0.014856 -0.006898 35O 3s 0.013380 -0.014753 0.015212 -0.016853 0.000213 0.023843 35O 4s -0.067883 0.074996 -0.057048 -0.224482 0.155554 0.009268 35O 5s 0.086395 0.427160 -0.399996 1.294898 0.291235 -0.685056 35O 1pz 0.010429 -0.015425 -0.037524 0.029795 0.057706 -0.038472 35O 1px 0.017428 -0.073293 0.053153 -0.039693 0.007966 0.036337 35O 1py 0.023509 0.053269 -0.005745 -0.038952 -0.023751 0.019684 35O 2pz -0.011917 -0.024380 -0.090166 0.077470 0.114947 -0.081225 35O 2px 0.020243 -0.097175 0.075124 0.013692 0.025912 0.010086 35O 2py 0.035373 0.167224 -0.024868 -0.034433 -0.016368 0.000105 35O 3pz 0.234223 0.006219 0.278162 -0.227070 -0.393999 0.205308 35O 3px -0.159670 0.599868 -0.774711 0.670818 0.328509 -0.548045 35O 3py 0.139367 -0.619032 -0.127002 0.454580 0.087071 -0.359063 35O 1dz2 0.000998 0.001225 0.000491 0.002033 0.000095 -0.001792 35O 1dxz -0.001695 0.000554 -0.001738 -0.000976 0.001680 -0.002179 35O 1dyz 0.001534 -0.000941 0.001946 0.001139 -0.000617 -0.000656 35O 1dx2y2 0.001032 -0.004892 0.002390 -0.003076 -0.003653 0.000739 35O 1dxy -0.003982 0.003318 0.000338 -0.003902 0.000685 0.004299 35O 2dz2 -0.019886 -0.010273 0.013872 -0.009295 -0.000105 0.010630 35O 2dxz -0.013955 0.007376 -0.001716 0.020913 -0.007909 -0.012188 35O 2dyz 0.018428 -0.002155 -0.001555 0.001523 -0.013062 -0.002977 35O 2dx2y2 -0.019209 0.023063 -0.024650 0.013132 0.020397 -0.031653 35O 2dxy -0.013366 0.014599 -0.024839 0.026295 0.024086 -0.023300 35O 1f0 0.001252 0.000324 -0.000692 -0.001400 0.001274 0.000120 35O 1f+1 0.000553 -0.000502 0.002086 -0.001223 -0.002413 0.001682 35O 1f-1 0.000533 -0.000236 0.001668 -0.000615 -0.000501 0.000237 35O 1f+2 -0.001590 0.000911 -0.000023 0.000369 -0.000423 0.000463 35O 1f-2 0.000260 -0.000697 0.001194 0.000776 -0.000787 0.000414 35O 1f+3 0.002220 -0.002201 0.002231 -0.000344 -0.002769 0.000524 35O 1f-3 0.000584 -0.001786 0.002091 -0.001912 -0.001470 0.001462 210 211 212 213 214 215 0.64136 0.64538 0.65778 0.66600 0.67106 0.67719 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000678 -0.003586 0.000213 0.002919 -0.001939 -0.001837 0Cu 2s -0.005686 0.018320 -0.001990 -0.015266 0.011234 0.008850 0Cu 3s -0.018845 -0.016493 -0.000547 0.012754 -0.006655 -0.009401 0Cu 4s 0.082949 -0.135932 0.020030 0.110258 -0.089317 -0.064660 0Cu 5s -1.781382 1.295094 -0.012568 -2.023170 0.984446 0.716700 0Cu 6s 1.367819 2.068187 -0.599912 0.618207 0.869083 1.230273 0Cu 1pz -0.011244 -0.003482 0.017005 0.006337 -0.003511 -0.005063 0Cu 1px 0.013885 0.027537 -0.008417 0.005712 -0.000340 0.019782 0Cu 1py 0.000642 0.008029 0.001000 0.001312 0.007252 0.003015 0Cu 2pz 0.030909 0.009450 -0.048203 -0.017550 0.008945 0.015793 0Cu 2px -0.039787 -0.080436 0.023870 -0.015963 -0.000221 -0.056925 0Cu 2py -0.001070 -0.022545 -0.000712 -0.003312 -0.021152 -0.009512 0Cu 3pz 0.029239 0.012202 -0.025704 -0.014963 0.018695 -0.009118 0Cu 3px -0.016461 -0.017915 0.014412 -0.012047 0.012333 -0.024256 0Cu 3py -0.009710 -0.015275 -0.027371 -0.007320 -0.004184 0.005085 0Cu 1dz2 -0.014098 0.018508 0.004419 -0.025814 -0.007655 0.000612 0Cu 1dxz -0.020769 0.006172 -0.009967 0.002515 -0.003804 0.017919 0Cu 1dyz 0.010899 0.005910 -0.008042 0.014129 0.006705 0.021469 0Cu 1dx2y2 -0.008849 -0.015075 0.003209 -0.030122 -0.020743 0.010820 0Cu 1dxy -0.007811 -0.028174 0.007946 0.002633 -0.001688 -0.053321 0Cu 2dz2 -0.008856 0.011220 0.005710 -0.016980 -0.006109 -0.006060 0Cu 2dxz -0.015569 -0.004185 -0.004844 -0.000897 -0.010251 0.014759 0Cu 2dyz 0.009408 0.004019 -0.008726 0.005106 0.004358 0.021616 0Cu 2dx2y2 -0.004705 -0.010620 -0.003004 -0.010389 -0.021466 0.019225 0Cu 2dxy -0.003435 -0.021861 0.014902 0.003442 -0.004797 -0.045606 0Cu 3dz2 0.012309 -0.006100 -0.018890 0.079623 0.034125 0.046088 0Cu 3dxz 0.075861 0.060747 -0.011471 0.002540 0.068396 -0.031039 0Cu 3dyz -0.052452 0.006067 0.036702 0.022704 0.011431 -0.102765 0Cu 3dx2y2 0.009314 -0.012494 0.032087 0.001781 0.071895 -0.134905 0Cu 3dxy -0.014197 0.055872 -0.072168 -0.020443 0.011183 0.165653 0Cu 4pz -0.660405 -0.225595 0.625843 0.221732 -0.340038 0.072427 0Cu 4px 0.467908 0.530089 -0.322243 0.455917 -0.223867 0.562408 0Cu 4py 0.153727 0.242374 0.424881 0.227515 0.201975 -0.307863 0Cu 4dz2 -0.538167 0.193767 -0.330528 -0.696587 0.092065 0.245260 0Cu 4dxz -1.118172 0.378501 0.037890 -0.407429 0.195183 -0.572620 0Cu 4dyz -0.525203 0.159599 0.416469 0.255507 -0.093670 0.039454 0Cu 4dx2y2 0.418713 0.426281 0.514068 0.810688 0.664753 0.306563 0Cu 4dxy 0.117791 -0.007075 -0.359863 0.952560 0.613833 -0.289196 0Cu 1f0 0.000446 0.000285 0.001266 0.000663 -0.000052 -0.000628 0Cu 1f+1 -0.001348 0.001077 0.001543 0.000744 0.000534 -0.000896 0Cu 1f-1 0.000012 -0.000314 -0.000247 -0.000381 -0.000405 0.000445 0Cu 1f+2 -0.000790 0.000108 0.000045 -0.001037 -0.000306 0.000183 0Cu 1f-2 0.000048 -0.000144 0.000320 -0.000094 -0.000403 0.000213 0Cu 1f+3 -0.001209 -0.000217 0.000424 -0.000817 -0.000854 -0.000071 0Cu 1f-3 -0.000833 0.000339 -0.001049 0.000229 0.000962 -0.000303 1Cu 1s -0.000416 0.003508 -0.000426 0.002854 0.002290 0.001791 1Cu 2s -0.007166 -0.017047 0.003063 -0.014752 -0.012845 -0.008606 1Cu 3s -0.017880 0.017640 -0.000455 0.012774 0.008571 0.009202 1Cu 4s 0.094721 0.122786 -0.027560 0.105636 0.100022 0.062900 1Cu 5s -1.867325 -1.040217 0.149919 -1.968114 -1.149097 -0.669471 1Cu 6s 1.088897 -2.192067 0.567749 0.666657 -0.856873 -1.253879 1Cu 1pz 0.011096 -0.004679 0.016918 -0.005685 -0.004535 -0.004956 1Cu 1px -0.010979 0.028683 -0.008207 -0.004444 -0.000172 0.019996 1Cu 1py 0.000523 0.008263 0.001133 -0.002000 0.007138 0.003100 1Cu 2pz -0.030708 0.012752 -0.048040 0.015865 0.011853 0.015477 1Cu 2px 0.031292 -0.083732 0.023261 0.012396 -0.000745 -0.057547 1Cu 2py -0.002079 -0.023110 -0.001088 0.005356 -0.020829 -0.009719 1Cu 3pz -0.026201 0.015271 -0.024914 0.011933 0.020603 -0.009293 1Cu 3px 0.014733 -0.019117 0.014157 0.009818 0.012669 -0.024532 1Cu 3py 0.006143 -0.016800 -0.027811 0.007183 -0.003922 0.004577 1Cu 1dz2 -0.015911 -0.016004 -0.002936 -0.027432 0.004714 0.000658 1Cu 1dxz -0.019765 -0.003431 0.009133 0.002585 0.005679 -0.018462 1Cu 1dyz 0.009650 -0.007490 0.007503 0.014886 -0.004933 -0.022376 1Cu 1dx2y2 -0.007760 0.017691 -0.001526 -0.030504 0.017771 -0.010566 1Cu 1dxy -0.002224 0.028910 -0.009251 0.002299 0.002223 0.053917 1Cu 2dz2 -0.010630 -0.009332 -0.004572 -0.017919 0.004106 0.006891 1Cu 2dxz -0.013673 0.006576 0.004338 -0.001421 0.011564 -0.015104 1Cu 2dyz 0.009139 -0.005194 0.008244 0.005160 -0.003223 -0.022371 1Cu 2dx2y2 -0.003921 0.011941 0.003461 -0.011285 0.020240 -0.019429 1Cu 2dxy 0.001098 0.021909 -0.016210 0.002339 0.005332 0.045751 1Cu 3dz2 0.015657 0.000711 0.014547 0.083578 -0.026136 -0.049236 1Cu 3dxz 0.064281 -0.073049 0.012553 0.006688 -0.075537 0.031926 1Cu 3dyz -0.057257 -0.000669 -0.033941 0.028782 -0.014136 0.106399 1Cu 3dx2y2 0.009863 0.010057 -0.031101 0.007529 -0.069093 0.137680 1Cu 3dxy -0.029310 -0.051836 0.079496 -0.014052 -0.013754 -0.164198 1Cu 4pz 0.604956 -0.305685 0.638181 -0.161804 -0.405585 0.090153 1Cu 4px -0.406783 0.574947 -0.294427 -0.406323 -0.249293 0.582445 1Cu 4py -0.110137 0.274611 0.459932 -0.234477 0.181443 -0.302867 1Cu 4dz2 -0.507404 -0.123882 0.369283 -0.727384 -0.153194 -0.226859 1Cu 4dxz -1.182606 -0.207336 0.036837 -0.389502 -0.176479 0.592027 1Cu 4dyz -0.559292 -0.114557 -0.399147 0.216401 0.119213 -0.066430 1Cu 4dx2y2 0.417403 -0.493146 -0.557244 0.825205 -0.603408 -0.347276 1Cu 4dxy 0.153604 -0.046428 0.318714 1.013840 -0.537725 0.279611 1Cu 1f0 -0.000319 0.000325 0.001275 -0.000635 -0.000083 -0.000609 1Cu 1f+1 0.001492 0.000898 0.001554 -0.000722 0.000386 -0.000854 1Cu 1f-1 -0.000086 -0.000315 -0.000252 0.000444 -0.000348 0.000425 1Cu 1f+2 0.000817 0.000011 -0.000043 0.001071 -0.000224 0.000145 1Cu 1f-2 -0.000077 -0.000142 0.000360 0.000126 -0.000447 0.000243 1Cu 1f+3 0.001225 -0.000364 0.000344 0.000899 -0.000828 -0.000093 1Cu 1f-3 0.000856 0.000271 -0.001014 -0.000347 0.000916 -0.000334 2C 1s -0.002782 0.001466 -0.006331 0.003481 0.003850 -0.002175 2C 2s -0.009052 0.004383 -0.017922 0.008291 0.009995 -0.004235 2C 3s -0.003018 0.007632 0.044030 -0.022797 0.016177 -0.042508 2C 4s -0.015264 -0.109995 -0.314761 0.092188 -0.136292 0.239871 2C 5s 2.880921 -0.499681 6.417045 -0.291432 -1.748154 -0.278205 2C 1pz 0.002086 -0.019377 -0.023548 0.020527 0.006831 -0.034369 2C 1px 0.001972 0.012238 -0.000427 0.010536 0.024192 -0.005538 2C 1py -0.003452 0.008505 0.009346 -0.009798 -0.001863 0.008470 2C 2pz 0.038481 -0.120742 -0.066355 0.156231 0.023673 -0.049118 2C 2px 0.018093 0.144185 -0.044905 0.007882 0.018647 -0.115005 2C 2py 0.071243 0.037837 -0.004273 -0.015942 -0.075236 0.054603 2C 3pz 0.307253 -0.279241 1.565328 -0.128526 -0.301030 0.262214 2C 3px 0.032307 0.618850 -0.118972 -0.336134 -0.350568 -0.218305 2C 3py 0.790099 -0.112093 0.809185 0.185451 -0.423789 -0.335430 2C 1dz2 0.000653 0.003105 0.002835 -0.000866 -0.000762 0.001890 2C 1dxz -0.000491 -0.003227 0.001868 -0.001590 -0.000971 0.001227 2C 1dyz 0.002675 -0.002718 0.003376 0.002380 -0.000677 0.000713 2C 1dx2y2 0.000501 -0.002299 0.001072 -0.000845 0.000551 0.001612 2C 1dxy 0.000946 0.001487 -0.001412 0.001295 -0.003974 -0.002423 2C 2dz2 0.011566 -0.017904 0.049852 -0.053945 -0.046313 0.034761 2C 2dxz 0.027828 0.077717 -0.023895 0.022033 0.048383 0.046356 2C 2dyz -0.013924 0.078375 -0.067454 0.067741 0.046880 -0.124066 2C 2dx2y2 0.011494 0.142378 -0.032077 -0.124329 -0.036673 0.078176 2C 2dxy -0.029500 -0.147973 0.076358 0.021647 0.123145 0.108029 2C 1f0 0.001187 0.004323 0.000569 0.000355 -0.007067 -0.001185 2C 1f+1 0.000047 -0.003846 0.001707 0.003551 0.006016 -0.001247 2C 1f-1 0.007338 -0.005783 0.005695 0.003167 -0.005328 0.004042 2C 1f+2 -0.004404 0.000356 0.001593 -0.002324 0.001173 0.005095 2C 1f-2 0.008243 -0.001796 0.007557 -0.003514 -0.004298 0.005302 2C 1f+3 -0.003136 0.005122 -0.004849 -0.000056 0.003837 -0.004556 2C 1f-3 0.005059 -0.002584 0.002102 0.000670 -0.003398 -0.000746 3C 1s 0.001317 0.004523 0.005834 -0.002837 0.002871 -0.006125 3C 2s 0.002341 0.011385 0.014948 -0.009623 0.008420 -0.018815 3C 3s -0.017091 0.000159 0.024042 0.032420 -0.026981 0.058791 3C 4s -0.002282 -0.052465 -0.246449 -0.263126 0.187557 -0.366269 3C 5s 1.234997 -1.226486 -1.937992 3.470090 -3.603016 7.792935 3C 1pz 0.014036 0.009346 -0.000263 0.013419 -0.009411 0.027456 3C 1px -0.000621 0.008045 -0.008874 0.004407 0.002300 0.013295 3C 1py -0.000570 -0.016156 -0.015557 0.020086 -0.008782 -0.003804 3C 2pz 0.070437 0.003708 -0.026456 0.069026 0.074705 0.153219 3C 2px 0.027988 0.071271 -0.098689 0.058821 -0.175635 -0.019738 3C 2py -0.107212 -0.067885 -0.026880 0.082943 -0.023160 -0.048059 3C 3pz 0.186995 -0.492073 -0.303820 0.470673 0.066726 1.058437 3C 3px 0.120014 0.150849 -0.443627 0.543779 -1.139856 0.402791 3C 3py -0.036251 0.273556 0.449226 -0.530736 0.726588 -1.574241 3C 1dz2 0.001050 -0.000053 0.001149 -0.002446 0.004922 -0.000052 3C 1dxz -0.001016 0.001182 -0.000236 0.001090 -0.006101 -0.002247 3C 1dyz -0.001864 0.000477 0.002581 -0.000820 0.000069 -0.002347 3C 1dx2y2 -0.000298 -0.000642 0.001053 -0.001596 0.000580 -0.003424 3C 1dxy -0.000973 0.003951 -0.000568 -0.000706 -0.000727 -0.001574 3C 2dz2 -0.017698 0.044421 -0.052560 -0.071674 -0.134300 -0.126304 3C 2dxz 0.052700 -0.093956 0.068779 -0.077610 0.246977 0.077505 3C 2dyz 0.008746 -0.035858 -0.061917 0.077842 0.051958 0.059237 3C 2dx2y2 -0.058028 -0.021457 0.005211 -0.086401 0.083362 -0.016051 3C 2dxy -0.011887 -0.115689 -0.017599 -0.049053 0.047952 -0.064452 3C 1f0 -0.003386 -0.000996 0.004461 -0.004401 0.005196 -0.002617 3C 1f+1 -0.002994 -0.002497 -0.007898 0.001546 -0.006033 -0.000007 3C 1f-1 0.004167 -0.002544 -0.005461 0.003082 -0.001942 0.004260 3C 1f+2 -0.002161 0.005043 0.009809 -0.006837 0.004944 -0.007462 3C 1f-2 -0.001655 -0.002098 0.001273 -0.000709 0.001709 -0.002019 3C 1f+3 0.005441 -0.005547 -0.002993 0.002836 0.008099 0.011686 3C 1f-3 0.000288 -0.003516 -0.002861 0.001373 0.005484 0.001773 4C 1s 0.007430 0.000711 0.003942 0.008144 -0.002362 0.002282 4C 2s 0.015899 0.003303 0.008868 0.018167 -0.003291 0.003655 4C 3s 0.032569 -0.075924 0.022503 -0.016015 -0.145003 0.189917 4C 4s -0.535635 0.305006 -0.186916 -0.208595 1.121403 -1.800613 4C 5s -1.559012 0.471384 -4.277218 0.940812 1.564639 -0.784503 4C 1pz -0.006560 0.011704 0.026573 -0.046155 -0.039465 0.068764 4C 1px 0.006429 -0.060260 0.049679 -0.072108 -0.045742 -0.021539 4C 1py 0.017566 -0.045874 -0.029444 -0.048437 -0.014848 -0.001934 4C 2pz 0.004408 0.144750 -0.197333 0.013008 0.254582 -0.198870 4C 2px -0.156745 -0.358681 0.244017 -0.061673 -0.135349 -0.422995 4C 2py -0.084553 -0.028308 -0.017499 -0.084518 0.114128 -0.300574 4C 3pz 0.894368 0.009435 1.592443 0.460629 -0.282520 -0.613406 4C 3px -0.216432 -0.912867 0.541191 0.809296 -0.331007 -0.073440 4C 3py -0.096304 -0.006968 1.587539 0.077162 -0.284019 0.012209 4C 1dz2 0.010684 -0.005753 0.002389 0.002414 -0.001107 0.000007 4C 1dxz 0.002559 -0.004380 0.005587 0.003125 -0.010594 -0.000262 4C 1dyz 0.006815 0.001912 0.009428 -0.000741 -0.003978 -0.001202 4C 1dx2y2 -0.004585 0.003732 -0.011429 0.002284 0.009650 -0.019769 4C 1dxy -0.003991 -0.008574 0.004873 0.003305 0.004080 -0.007992 4C 2dz2 -0.119783 0.016379 -0.125989 0.045314 0.032982 0.003837 4C 2dxz -0.050717 -0.001353 0.034723 -0.014402 0.025183 0.021736 4C 2dyz -0.158701 0.102112 -0.093592 -0.082689 0.131452 -0.039676 4C 2dx2y2 0.039308 -0.017009 -0.038097 0.096111 0.104544 -0.199981 4C 2dxy -0.071099 0.018326 0.027838 -0.020647 0.064691 -0.147806 4C 1f0 0.001985 -0.000534 0.000937 0.002717 -0.006174 0.004286 4C 1f+1 0.006535 -0.009343 0.007510 0.000794 -0.012919 0.017388 4C 1f-1 0.002223 -0.001386 -0.001539 0.003646 -0.000496 0.009107 4C 1f+2 -0.004276 0.003937 -0.008898 0.003947 0.013307 -0.013584 4C 1f-2 -0.001519 0.000531 0.000257 -0.000136 -0.003570 -0.004387 4C 1f+3 -0.000160 0.005592 -0.004733 -0.000202 -0.002462 -0.002575 4C 1f-3 0.005732 0.000014 -0.000373 0.003441 -0.012960 0.024894 5C 1s 0.006908 -0.003021 -0.001684 0.005229 -0.001969 -0.003378 5C 2s 0.014748 -0.006100 -0.000494 0.012135 -0.004638 -0.009948 5C 3s 0.076906 -0.089027 -0.230256 -0.057674 0.023089 0.036169 5C 4s -0.909510 0.904518 1.644392 0.216807 -0.223525 0.663805 5C 5s -1.249058 1.242056 1.978333 -1.677992 2.111221 -4.584905 5C 1pz -0.023458 0.012653 -0.017845 0.001226 0.026979 -0.003867 5C 1px 0.034589 -0.067145 -0.024609 -0.015049 0.003774 -0.035583 5C 1py 0.029483 0.025984 0.072698 0.008018 0.014282 -0.068201 5C 2pz -0.070504 0.235794 0.214601 0.127764 0.005433 0.202731 5C 2px 0.061546 -0.304565 0.109463 -0.102715 -0.052112 -0.289901 5C 2py 0.164361 -0.265988 -0.272798 -0.036369 0.007406 -0.199304 5C 3pz -0.018436 0.085717 -0.277663 0.497437 -1.193149 1.659075 5C 3px -0.366524 -0.307426 0.315573 -0.118073 0.049211 0.803026 5C 3py -0.195606 0.029488 0.505263 -0.678789 1.055607 -2.267503 5C 1dz2 0.004713 -0.001217 -0.008164 0.003727 -0.007042 0.000735 5C 1dxz 0.006032 -0.009864 -0.008635 0.001120 0.004629 0.006414 5C 1dyz -0.004135 -0.003671 -0.001227 -0.010629 0.006390 -0.019534 5C 1dx2y2 -0.003657 0.005860 0.013665 -0.003266 0.001187 -0.004973 5C 1dxy -0.000570 0.004872 0.007362 -0.002932 0.010022 0.000883 5C 2dz2 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-0.023304 31O 3px -0.681032 -0.789715 -0.991157 -0.057397 0.111294 -0.485855 31O 3py 0.135208 -0.395311 -0.151849 0.620139 -0.185502 -1.031778 31O 1dz2 0.003539 0.000828 0.002893 -0.002107 -0.000330 0.001723 31O 1dxz 0.003665 0.004284 0.002230 0.001278 0.000288 0.001520 31O 1dyz 0.002290 0.002767 0.001440 -0.001075 0.000554 0.003543 31O 1dx2y2 -0.002390 -0.003188 -0.003877 -0.002416 0.000647 0.000055 31O 1dxy -0.003756 -0.003128 -0.002346 0.003626 0.001272 -0.008604 31O 2dz2 -0.013924 -0.004428 -0.012716 -0.012948 -0.042947 -0.015004 31O 2dxz -0.024401 -0.015259 -0.036201 0.008833 -0.012533 -0.024335 31O 2dyz -0.011307 -0.038610 -0.007947 0.013154 0.010225 -0.012619 31O 2dx2y2 0.008311 0.020520 0.003364 0.005535 -0.016612 -0.016015 31O 2dxy 0.021945 0.031201 0.035697 -0.008789 -0.009565 0.001014 31O 1f0 -0.000708 -0.001375 -0.002431 0.000754 -0.000185 -0.000357 31O 1f+1 0.000894 0.000166 -0.000201 0.000142 0.000220 0.000496 31O 1f-1 0.000596 -0.000142 0.000249 -0.000465 0.000186 0.000395 31O 1f+2 0.000344 0.002216 0.002312 0.000337 0.001258 -0.001201 31O 1f-2 0.000223 0.002392 0.003023 -0.001667 -0.000300 0.000999 31O 1f+3 0.000141 0.000785 0.000931 0.001543 0.000735 -0.001724 31O 1f-3 0.001973 0.002049 0.003683 -0.000467 -0.000342 -0.001042 32O 1s -0.006256 0.001621 0.000198 0.000051 0.000610 -0.000245 32O 2s -0.011280 -0.000397 0.001361 0.000725 0.000296 -0.003657 32O 3s -0.047006 0.067783 -0.012966 -0.012178 0.017504 0.054507 32O 4s 0.461604 -0.374669 0.080571 -0.007698 -0.065441 -0.272099 32O 5s -1.238365 0.761439 -0.231413 0.129768 -0.040727 0.753755 32O 1pz 0.127387 0.018630 0.080669 -0.083496 -0.002546 -0.013812 32O 1px -0.043140 0.027354 0.014559 -0.058872 -0.029211 0.017501 32O 1py -0.044085 0.071533 -0.001497 -0.071057 0.046337 0.029570 32O 2pz 0.269946 0.088976 0.170847 -0.183364 0.020560 -0.026666 32O 2px -0.076602 -0.037707 0.075093 -0.121306 -0.111415 -0.014734 32O 2py -0.119284 0.176165 -0.029254 -0.171368 0.113103 0.082087 32O 3pz -1.159917 -0.481846 -0.911244 1.152924 -0.113008 0.108008 32O 3px -0.239204 0.414397 -0.356617 0.066179 0.625829 0.262537 32O 3py 0.265145 -0.380135 0.051361 0.811832 -0.503186 -0.042726 32O 1dz2 0.001858 0.000852 0.003939 -0.006756 0.000214 0.000217 32O 1dxz -0.004180 0.001069 -0.002864 0.000455 0.002325 0.000400 32O 1dyz 0.006949 0.001781 0.006229 -0.007218 -0.000562 -0.000166 32O 1dx2y2 0.000461 -0.003713 0.000100 0.002606 -0.001075 -0.001880 32O 1dxy 0.001728 -0.001159 0.000545 0.000039 -0.002577 -0.001126 32O 2dz2 -0.028916 0.002284 -0.017174 0.009696 0.007218 -0.002471 32O 2dxz 0.028151 0.020413 0.007426 -0.021914 0.003604 0.008293 32O 2dyz -0.009952 -0.008380 -0.014023 0.019856 0.000127 -0.008048 32O 2dx2y2 -0.008724 -0.027587 0.014248 -0.025524 -0.018460 -0.018018 32O 2dxy -0.015824 0.017917 0.010523 -0.018132 0.003957 0.031509 32O 1f0 -0.000012 0.000018 -0.000748 0.001064 0.000052 -0.000172 32O 1f+1 -0.000820 -0.000182 0.000332 -0.000113 0.000320 -0.000203 32O 1f-1 -0.001835 -0.000024 -0.001372 0.001784 -0.000440 -0.000276 32O 1f+2 0.000613 0.000243 0.000867 -0.000984 -0.000207 0.001015 32O 1f-2 0.001096 0.000179 -0.000504 -0.000894 0.000049 -0.000417 32O 1f+3 -0.000205 0.000684 0.000150 0.000512 0.000359 0.000958 32O 1f-3 -0.000470 0.000122 -0.000749 0.000106 0.000796 -0.000997 33O 1s -0.007795 -0.008381 0.008548 0.000213 -0.003917 -0.007115 33O 2s -0.018621 -0.017477 0.019558 0.001171 -0.008293 -0.015309 33O 3s 0.025672 -0.024791 -0.007642 -0.011933 -0.011350 -0.007676 33O 4s 0.063948 0.352144 -0.175827 0.067230 0.102206 0.338890 33O 5s 0.394480 0.032241 -0.548112 -0.361698 0.769502 -1.454761 33O 1pz -0.004794 0.043930 -0.019629 0.011923 -0.014643 0.014808 33O 1px 0.035250 0.004209 -0.063034 -0.031283 0.005771 -0.048052 33O 1py 0.055380 -0.037177 0.054835 0.017899 0.039317 -0.005336 33O 2pz -0.000330 0.072633 -0.118360 -0.028713 -0.025513 -0.073388 33O 2px 0.062732 0.022461 -0.102636 -0.041360 -0.046395 -0.048875 33O 2py 0.156715 -0.121457 0.129415 0.023162 0.087033 0.024921 33O 3pz -0.299285 0.448659 0.167768 0.183621 0.580186 0.010005 33O 3px -0.145764 -0.586937 0.704275 0.288742 -0.542474 0.649174 33O 3py -0.775924 0.431993 -0.401820 -0.115028 -0.083156 -0.103525 33O 1dz2 0.001862 0.001252 -0.000317 0.000007 -0.001819 -0.000868 33O 1dxz 0.000549 0.002047 -0.002479 -0.001113 0.003032 -0.001867 33O 1dyz -0.001065 0.000653 0.002123 0.002247 0.000887 0.001919 33O 1dx2y2 -0.001338 -0.001655 0.005602 0.002075 -0.003398 0.002440 33O 1dxy -0.003132 -0.001017 -0.001474 -0.001390 -0.001546 -0.001558 33O 2dz2 -0.010082 -0.014101 0.001748 -0.013666 0.018751 0.020498 33O 2dxz -0.006059 -0.032318 0.026426 0.010390 -0.017764 0.039216 33O 2dyz -0.001348 0.017496 -0.005004 -0.002922 -0.000092 -0.004719 33O 2dx2y2 0.003891 0.009261 -0.007758 -0.003822 0.037749 0.010781 33O 2dxy 0.006347 -0.002957 -0.007471 -0.002552 -0.000451 0.000851 33O 1f0 -0.000642 -0.001631 0.002105 0.001296 -0.002018 0.002132 33O 1f+1 0.002349 -0.000729 -0.000832 -0.001391 -0.000944 0.000820 33O 1f-1 -0.000336 0.000030 -0.000067 0.000896 0.000367 -0.000804 33O 1f+2 0.000233 0.002748 -0.001092 -0.000176 0.003202 -0.001706 33O 1f-2 0.001408 0.000098 -0.000234 -0.000317 0.000560 0.000266 33O 1f+3 0.000782 0.001255 -0.001318 -0.000430 0.001970 -0.000967 33O 1f-3 0.000022 0.000482 -0.000524 -0.000825 0.000694 0.000261 34O 1s -0.000311 0.008227 -0.000422 -0.006584 -0.001539 0.009289 34O 2s 0.000231 0.017528 -0.000070 -0.016202 -0.004478 0.019938 34O 3s -0.016830 0.014903 -0.020223 0.031093 0.021303 0.013270 34O 4s 0.039288 -0.365279 0.024764 0.008695 -0.064584 -0.342614 34O 5s 0.486812 0.822816 0.981784 0.647087 0.190758 0.456271 34O 1pz 0.010156 0.025444 0.016350 0.004979 -0.092537 -0.016247 34O 1px -0.015271 -0.039686 -0.027171 -0.029013 -0.031995 -0.012169 34O 1py -0.025402 -0.008453 -0.024058 -0.026843 -0.073986 -0.006186 34O 2pz 0.014857 0.095570 0.025949 0.012827 -0.247301 -0.024061 34O 2px -0.023573 0.000501 0.013475 -0.047956 -0.074684 0.003249 34O 2py -0.029040 -0.037731 -0.071556 -0.066535 -0.222355 -0.031250 34O 3pz -0.002070 -0.310680 -0.252936 -0.106638 0.717221 -0.049992 34O 3px 0.512395 -0.076263 0.935139 0.051138 -0.012145 -0.043455 34O 3py -0.038441 0.378995 0.057129 0.432559 0.832996 0.028812 34O 1dz2 0.000381 0.001161 0.001091 0.001378 0.002509 -0.000990 34O 1dxz 0.000285 0.000427 0.001622 0.001312 -0.001680 -0.000722 34O 1dyz -0.000239 0.000641 0.002190 0.000101 0.000410 -0.000349 34O 1dx2y2 -0.001578 0.000697 -0.003310 -0.000434 0.000294 -0.001737 34O 1dxy -0.001484 -0.000085 -0.001362 -0.000833 -0.002439 0.003393 34O 2dz2 -0.026769 -0.021723 -0.014470 -0.001896 0.037853 0.019850 34O 2dxz -0.014761 -0.005571 -0.005375 -0.012534 0.006517 0.017138 34O 2dyz 0.005937 0.022993 0.006059 -0.002465 -0.006051 -0.004002 34O 2dx2y2 0.007040 -0.009934 0.051617 -0.003502 0.016160 -0.003468 34O 2dxy -0.001126 0.004041 -0.014090 0.004448 0.004661 0.006006 34O 1f0 -0.000322 -0.000321 0.000588 -0.000009 -0.000444 -0.000633 34O 1f+1 -0.001361 -0.000344 -0.002866 0.001003 0.001443 0.000975 34O 1f-1 -0.000303 -0.000110 0.000137 -0.000428 -0.000965 0.000807 34O 1f+2 -0.001205 -0.000472 -0.001566 -0.001001 -0.000474 0.001911 34O 1f-2 -0.000229 0.000132 0.000185 -0.000656 -0.000407 0.000127 34O 1f+3 -0.000916 -0.000524 -0.005117 0.000036 -0.000173 0.002349 34O 1f-3 0.001050 -0.000247 0.000223 -0.000602 -0.000417 0.001566 35O 1s -0.005480 0.007840 0.000435 -0.005519 0.001623 0.003951 35O 2s -0.012206 0.016995 0.001439 -0.012859 0.003459 0.008009 35O 3s 0.000430 0.008539 -0.011260 0.010065 0.000256 0.022697 35O 4s 0.110965 -0.270550 0.066257 0.126185 -0.092977 -0.130957 35O 5s 0.608947 0.062513 -0.068571 -0.467956 0.602369 -1.350950 35O 1pz 0.034304 -0.027932 -0.014847 -0.022102 0.043015 0.017105 35O 1px -0.052165 -0.043083 0.009107 0.027530 -0.031495 0.071168 35O 1py 0.045055 0.068655 0.006849 0.043850 -0.021916 -0.037274 35O 2pz 0.041933 -0.058563 -0.037904 -0.037436 0.149565 0.002333 35O 2px -0.089311 -0.076592 0.017510 0.011575 0.003788 0.028673 35O 2py 0.129346 0.222729 -0.003790 0.097033 -0.014355 -0.128810 35O 3pz -0.113857 -0.061046 0.332560 0.047680 -0.666027 0.035575 35O 3px 0.628235 -0.146922 0.305879 -0.145394 0.345159 -1.496319 35O 3py -0.366599 -1.008422 0.137285 -0.581323 -0.080569 -0.398275 35O 1dz2 0.001180 -0.001139 0.002871 0.001302 0.001201 -0.003974 35O 1dxz 0.001807 0.001021 -0.000923 -0.002086 0.004699 -0.000327 35O 1dyz 0.000555 -0.001088 0.000222 -0.002127 -0.000958 0.000475 35O 1dx2y2 -0.004524 0.000468 -0.001937 -0.003221 -0.000022 0.006713 35O 1dxy 0.001717 0.005125 0.001224 0.000459 -0.001913 0.006690 35O 2dz2 -0.008753 0.018979 -0.014173 0.004905 -0.044852 0.032957 35O 2dxz -0.008148 0.011745 0.001980 -0.005392 0.002076 -0.016243 35O 2dyz -0.002348 -0.031139 0.010423 -0.008391 -0.004458 -0.006041 35O 2dx2y2 0.017246 0.003169 -0.018700 -0.004411 0.003498 -0.045910 35O 2dxy 0.010786 -0.007367 0.007111 -0.002800 0.001726 -0.049116 35O 1f0 0.000762 0.000613 -0.000891 0.000421 0.001012 0.000025 35O 1f+1 -0.001495 0.000113 0.000213 0.001506 -0.002081 0.003583 35O 1f-1 0.000283 0.000550 -0.000102 0.000941 -0.000776 0.001521 35O 1f+2 -0.000196 0.000886 0.001008 0.000406 -0.000515 0.000532 35O 1f-2 -0.000212 -0.000462 0.001169 -0.000389 -0.001133 0.000100 35O 1f+3 -0.001103 -0.000439 -0.000081 -0.000236 -0.000013 0.002192 35O 1f-3 -0.001380 -0.000562 -0.000123 0.001675 -0.001867 0.003753 216 217 218 219 220 221 0.68987 0.69515 0.70711 0.70824 0.71634 0.72303 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000527 -0.000447 0.000617 0.000227 0.001411 0.002723 0Cu 2s 0.001772 0.003149 -0.002174 -0.000531 -0.011755 -0.011194 0Cu 3s 0.010108 -0.000585 0.004512 0.002125 -0.001281 0.017204 0Cu 4s -0.031914 -0.027755 0.011451 0.000492 0.108426 0.070131 0Cu 5s -0.077594 0.241854 0.043145 -0.524575 -0.732653 -0.623511 0Cu 6s 0.102515 0.312824 -0.266922 0.562434 -0.297295 -0.491920 0Cu 1pz 0.012461 0.011113 0.001093 0.004891 0.003588 0.008213 0Cu 1px -0.027768 0.007178 -0.004993 0.007028 0.004919 -0.009871 0Cu 1py 0.003477 -0.001178 0.004664 0.002594 -0.003460 -0.001121 0Cu 2pz -0.036147 -0.032935 -0.003392 -0.014488 -0.011071 -0.024098 0Cu 2px 0.080179 -0.021003 0.014564 -0.020119 -0.013642 0.029050 0Cu 2py -0.010376 0.002807 -0.013778 -0.007105 0.010094 0.003354 0Cu 3pz -0.011820 -0.003395 -0.003263 -0.005753 0.003340 -0.008050 0Cu 3px 0.029487 -0.005419 0.003801 -0.012813 -0.011185 0.006690 0Cu 3py 0.000306 0.008701 -0.006242 -0.002951 0.003352 -0.000885 0Cu 1dz2 -0.030871 0.065795 -0.034896 -0.006550 -0.098096 0.023799 0Cu 1dxz -0.030170 -0.046786 0.032632 0.009186 -0.073099 0.025404 0Cu 1dyz 0.020946 -0.025638 0.013573 0.014886 0.048587 -0.008269 0Cu 1dx2y2 0.006393 -0.000147 -0.005577 0.017110 -0.079742 -0.003323 0Cu 1dxy -0.028004 -0.014669 0.011132 -0.030741 -0.019337 0.011379 0Cu 2dz2 -0.019929 0.057309 -0.023640 -0.008921 -0.078871 0.017432 0Cu 2dxz -0.016878 -0.044616 0.021798 0.009120 -0.064134 0.023302 0Cu 2dyz 0.020891 -0.020250 0.011092 0.012312 0.037748 0.005600 0Cu 2dx2y2 -0.008329 -0.001117 -0.007973 0.015778 -0.056205 -0.000277 0Cu 2dxy -0.032597 -0.015210 0.012950 -0.017214 -0.015139 0.011560 0Cu 3dz2 0.050748 -0.222410 0.078917 0.062177 0.316817 -0.110670 0Cu 3dxz 0.028443 0.188111 -0.093675 -0.039404 0.262330 -0.132597 0Cu 3dyz -0.083225 0.085859 -0.055021 -0.058224 -0.143954 -0.124178 0Cu 3dx2y2 0.089438 -0.001203 0.055890 -0.099706 0.223234 0.022319 0Cu 3dxy 0.152956 0.064710 -0.074194 0.043466 0.073020 -0.066585 0Cu 4pz 0.192212 0.009447 0.630957 0.557862 0.020079 0.445777 0Cu 4px -0.584508 0.105791 -0.073244 0.654741 0.094198 -0.271923 0Cu 4py -0.082497 -0.076000 0.585077 -0.434589 -0.137993 0.134352 0Cu 4dz2 0.776679 0.146545 -1.177030 -0.286748 -0.871451 0.585096 0Cu 4dxz 0.414474 -0.161820 1.617769 -0.473322 -0.968314 0.157545 0Cu 4dyz 0.187362 -0.282999 0.400053 0.397687 0.117112 -0.377222 0Cu 4dx2y2 -0.507577 -0.279921 0.180365 1.327139 0.237444 -0.455252 0Cu 4dxy -0.093493 0.063572 0.029321 -1.392789 0.163567 0.332578 0Cu 1f0 -0.000356 0.000172 -0.000077 0.000206 0.000754 -0.001551 0Cu 1f+1 0.000146 0.001519 0.000449 0.000224 0.000316 0.002648 0Cu 1f-1 -0.000088 -0.000728 -0.000384 -0.000026 -0.000487 -0.001863 0Cu 1f+2 -0.000101 -0.000886 0.000305 -0.000609 -0.000805 -0.001005 0Cu 1f-2 0.000047 0.000732 0.000747 0.000526 0.000244 0.003930 0Cu 1f+3 -0.000417 -0.000162 0.000244 -0.000477 0.000214 0.000537 0Cu 1f-3 0.000303 0.000267 -0.000189 -0.000528 -0.000068 -0.001343 1Cu 1s -0.000512 0.000504 0.000505 0.000210 -0.001815 0.002335 1Cu 2s -0.001783 -0.003297 -0.001303 -0.000299 0.013323 -0.009060 1Cu 3s -0.009931 0.001089 0.004515 0.002283 -0.001442 0.015677 1Cu 4s 0.031691 0.028229 0.003607 -0.001946 -0.117637 0.053585 1Cu 5s 0.085368 -0.229700 0.098252 -0.507678 0.823491 -0.480237 1Cu 6s -0.117389 -0.347469 -0.207383 0.570326 0.356313 -0.456193 1Cu 1pz 0.012216 0.010682 -0.002057 -0.004813 0.004520 -0.007856 1Cu 1px -0.027489 0.007736 0.005320 -0.007395 0.003232 0.010317 1Cu 1py 0.003429 -0.001249 -0.004925 -0.002459 -0.003402 0.000984 1Cu 2pz -0.035448 -0.031598 0.006417 0.014351 -0.013798 0.023065 1Cu 2px 0.079355 -0.022613 -0.015434 0.021223 -0.008686 -0.030201 1Cu 2py -0.010203 0.003034 0.014669 0.006717 0.009924 -0.002923 1Cu 3pz -0.011311 -0.003186 0.001640 0.004707 0.002452 0.007573 1Cu 3px 0.029404 -0.005924 -0.004867 0.012778 -0.009981 -0.008573 1Cu 3py 0.000115 0.008928 0.004897 0.002719 0.003355 0.000644 1Cu 1dz2 0.029746 -0.070544 -0.028572 -0.003327 0.093966 0.031758 1Cu 1dxz 0.031350 0.049463 0.025534 0.007614 0.069523 0.028848 1Cu 1dyz -0.020551 0.028021 0.011992 0.012999 -0.047768 -0.011774 1Cu 1dx2y2 -0.007016 -0.001031 -0.005655 0.016600 0.080199 0.001526 1Cu 1dxy 0.028895 0.015302 0.007470 -0.029651 0.018874 0.012022 1Cu 2dz2 0.019500 -0.060817 -0.017638 -0.006133 0.075789 0.024399 1Cu 2dxz 0.017642 0.046807 0.015338 0.007404 0.061362 0.026188 1Cu 2dyz -0.020488 0.022540 0.009946 0.010459 -0.037560 0.003668 1Cu 2dx2y2 0.007959 -0.000200 -0.008832 0.015200 0.056487 0.002903 1Cu 2dxy 0.033380 0.016448 0.009083 -0.016445 0.014630 0.011972 1Cu 3dz2 -0.050482 0.234204 0.052865 0.051752 -0.301082 -0.141860 1Cu 3dxz -0.031521 -0.199353 -0.065416 -0.031261 -0.247229 -0.142003 1Cu 3dyz 0.080125 -0.098870 -0.050197 -0.048137 0.147902 -0.123498 1Cu 3dx2y2 -0.088088 0.008354 0.060710 -0.097216 -0.228727 0.006977 1Cu 3dxy -0.156789 -0.072951 -0.057018 0.040736 -0.071038 -0.072834 1Cu 4pz 0.167755 -0.084172 -0.602205 -0.533470 0.058897 -0.430482 1Cu 4px -0.579774 0.105948 0.090899 -0.658929 0.049274 0.298859 1Cu 4py -0.096272 -0.118325 -0.581313 0.431005 -0.134449 -0.136198 1Cu 4dz2 -0.818471 -0.216808 -1.120448 -0.267728 0.802393 0.638953 1Cu 4dxz -0.348945 0.262518 1.596774 -0.465696 0.904768 0.213252 1Cu 4dyz -0.161326 0.333503 0.368417 0.377675 -0.086757 -0.447317 1Cu 4dx2y2 0.512039 0.293867 0.123459 1.277862 -0.218378 -0.466535 1Cu 4dxy 0.123649 -0.117558 0.022721 -1.366465 -0.175613 0.342801 1Cu 1f0 -0.000334 0.000181 0.000048 -0.000222 0.000594 0.001634 1Cu 1f+1 0.000086 0.001395 -0.000638 -0.000272 0.000523 -0.002673 1Cu 1f-1 -0.000054 -0.000690 0.000432 0.000054 -0.000599 0.001846 1Cu 1f+2 -0.000097 -0.000873 -0.000169 0.000629 -0.000806 0.000978 1Cu 1f-2 -0.000006 0.000565 -0.000803 -0.000527 0.000506 -0.003928 1Cu 1f+3 -0.000429 -0.000206 -0.000177 0.000480 0.000288 -0.000505 1Cu 1f-3 0.000297 0.000299 0.000041 0.000508 -0.000064 0.001332 2C 1s 0.000739 0.003926 -0.000659 0.001008 0.000970 -0.004532 2C 2s 0.003274 0.012296 -0.002656 0.002890 0.002649 -0.015475 2C 3s -0.025498 -0.028830 0.018789 -0.020996 0.004670 0.108982 2C 4s 0.081255 0.187749 -0.090869 0.108841 -0.027876 -0.483602 2C 5s -0.963379 -5.218241 0.263723 -0.345804 -0.873174 0.150540 2C 1pz -0.028785 -0.012380 0.003682 0.008682 0.004723 -0.011013 2C 1px 0.013409 0.013564 0.015242 -0.023051 -0.009151 -0.001362 2C 1py -0.003235 -0.032046 0.000443 -0.000340 -0.007561 0.036683 2C 2pz -0.142722 -0.093963 0.012758 0.120946 -0.093082 -0.217636 2C 2px 0.208798 -0.016961 -0.122136 -0.121271 0.072737 -0.082001 2C 2py 0.055169 -0.167813 -0.038749 0.026965 -0.006975 0.111643 2C 3pz -0.244177 -0.901110 0.388822 -0.161559 -0.369079 -0.421479 2C 3px 0.662957 -0.543135 -1.123661 0.124142 0.285594 -0.357366 2C 3py -0.171558 -0.626502 -0.119828 -0.112600 0.115351 0.496634 2C 1dz2 0.002482 -0.001475 -0.001597 -0.000990 -0.001549 -0.003369 2C 1dxz -0.000279 -0.001825 0.001783 0.002287 0.000582 -0.001415 2C 1dyz -0.001425 0.000211 0.001987 -0.000307 -0.000603 -0.000964 2C 1dx2y2 -0.001547 0.000699 0.003635 -0.000467 -0.000079 0.001197 2C 1dxy 0.000542 -0.002820 -0.003776 0.002934 0.002643 0.003027 2C 2dz2 0.033348 -0.083444 0.162710 0.021661 -0.020042 0.115100 2C 2dxz -0.018314 -0.068741 -0.286352 0.010931 -0.029240 0.096413 2C 2dyz 0.044570 -0.031583 -0.108921 0.034166 0.031981 -0.155111 2C 2dx2y2 0.155048 -0.104076 -0.154674 -0.010383 0.032092 -0.011655 2C 2dxy -0.166820 0.063023 0.053270 0.011655 -0.188718 -0.194976 2C 1f0 0.004287 -0.008139 0.000187 0.001211 0.006457 0.009917 2C 1f+1 -0.005964 0.001696 -0.001564 -0.000559 -0.007852 -0.007358 2C 1f-1 -0.004921 -0.008697 0.002430 0.004009 -0.004684 0.004564 2C 1f+2 -0.001573 0.002881 -0.002460 -0.000658 -0.002142 0.003299 2C 1f-2 0.002384 -0.004190 -0.003735 -0.004511 -0.002020 0.001767 2C 1f+3 0.004617 0.000111 -0.002949 -0.000987 0.003141 -0.000585 2C 1f-3 -0.000879 -0.001505 0.003167 0.000103 0.001205 -0.002060 3C 1s -0.002306 -0.000175 -0.000386 0.001430 -0.000512 0.001572 3C 2s -0.007151 0.001206 -0.001125 0.004133 -0.000848 0.003320 3C 3s 0.020362 -0.038221 0.018126 -0.025948 -0.009782 0.031711 3C 4s -0.101311 0.173303 -0.062260 0.048742 0.052342 -0.207301 3C 5s 2.471938 -1.016581 0.409406 0.262663 0.367081 3.247341 3C 1pz 0.019687 0.006493 -0.001805 -0.008047 0.005045 -0.002565 3C 1px 0.003017 -0.012702 0.025525 0.011896 -0.015024 -0.014900 3C 1py -0.003271 0.036873 0.003007 0.004651 0.005876 -0.041511 3C 2pz 0.087069 0.058433 -0.049457 0.067783 0.131623 -0.052190 3C 2px 0.043753 -0.018133 0.122523 -0.097718 -0.218594 -0.145936 3C 2py -0.000470 0.105180 0.047057 -0.073768 -0.017555 -0.020107 3C 3pz 0.262527 -0.493767 0.132872 0.340668 0.260735 0.724955 3C 3px 0.256844 0.055608 -0.128534 -1.145752 -0.531754 0.336122 3C 3py -0.416634 -0.057715 -0.180923 -0.230338 -0.211611 -0.849593 3C 1dz2 0.000048 -0.002028 0.001485 0.003117 -0.000999 0.000296 3C 1dxz -0.001468 0.000584 -0.001853 -0.003529 0.000848 0.000722 3C 1dyz -0.000561 0.001196 -0.000999 0.000393 0.000769 -0.001077 3C 1dx2y2 -0.001063 -0.002355 -0.001755 -0.001366 0.000297 -0.000051 3C 1dxy 0.000092 -0.000838 0.001877 -0.004002 -0.002689 -0.002582 3C 2dz2 -0.053001 -0.116202 0.005562 -0.091535 -0.166385 0.038855 3C 2dxz -0.000241 -0.134299 0.009575 0.092370 0.136464 0.101930 3C 2dyz 0.030900 0.092511 0.017611 -0.161145 0.034026 -0.023603 3C 2dx2y2 -0.055335 -0.022599 -0.030041 -0.082187 0.010125 0.060007 3C 2dxy 0.037218 -0.037883 0.007867 0.321695 0.073008 -0.007335 3C 1f0 -0.001769 -0.001430 -0.001042 -0.000521 0.004009 0.003808 3C 1f+1 -0.000345 -0.001223 -0.002148 -0.000988 -0.005358 -0.001021 3C 1f-1 0.002900 0.002947 0.004154 -0.003224 -0.002338 -0.002395 3C 1f+2 -0.003092 -0.001900 0.002746 -0.002816 -0.003469 0.003453 3C 1f-2 -0.001181 0.004305 -0.000426 0.001924 0.006778 0.002406 3C 1f+3 0.003982 -0.002704 -0.000863 -0.000784 0.006904 -0.000166 3C 1f-3 0.002480 0.002496 0.001964 -0.003312 0.000533 -0.001371 4C 1s 0.001846 0.008452 -0.002339 0.001477 0.003495 -0.006587 4C 2s 0.004904 0.022638 -0.005550 0.002594 0.009005 -0.014414 4C 3s 0.049314 -0.083875 -0.028918 0.031279 -0.021317 -0.222638 4C 4s -0.790116 -0.652194 0.534475 -0.218750 -0.317543 2.515707 4C 5s -0.126793 2.962221 0.133815 0.613732 0.561851 1.251089 4C 1pz -0.027239 -0.073683 -0.038157 -0.001119 -0.011092 0.020943 4C 1px 0.072108 0.004530 0.146191 -0.022708 -0.010730 -0.011451 4C 1py 0.010434 -0.008556 0.030528 -0.014025 -0.011746 0.027767 4C 2pz -0.322937 -0.287723 -0.290599 0.239485 -0.116253 0.432582 4C 2px 0.469466 0.176493 1.234474 -0.661758 -0.044456 0.034745 4C 2py 0.010576 -0.127055 0.270763 -0.106497 -0.086330 0.369009 4C 3pz -0.214331 -1.369622 -0.890910 -0.020899 -0.231567 -1.274606 4C 3px -1.241178 -0.051111 2.607856 0.039262 0.349896 0.680619 4C 3py -0.284560 -1.152583 0.444365 0.120654 -0.173050 -1.109655 4C 1dz2 -0.006266 -0.000513 -0.008881 0.004043 -0.000489 -0.007731 4C 1dxz 0.007169 0.004396 0.017858 -0.006682 0.004256 -0.006893 4C 1dyz -0.000905 -0.016360 -0.001285 0.000371 -0.003613 0.010644 4C 1dx2y2 -0.002219 0.002246 0.003096 -0.000692 0.001697 0.015166 4C 1dxy -0.005915 0.000575 0.021701 -0.004774 -0.003210 0.009727 4C 2dz2 -0.053470 0.148208 -0.080554 0.126399 -0.004875 -0.120884 4C 2dxz 0.194011 0.172453 0.016051 -0.270662 0.102877 -0.247789 4C 2dyz 0.077577 0.077301 -0.064749 -0.035803 0.131178 -0.030352 4C 2dx2y2 -0.109023 -0.147110 -0.039526 -0.040352 0.075821 0.301202 4C 2dxy -0.017020 0.112028 0.237038 -0.127994 -0.232435 0.023263 4C 1f0 0.002830 0.004733 -0.002267 0.001197 -0.003522 -0.019041 4C 1f+1 0.008332 0.002684 -0.002023 -0.001114 0.006878 -0.031626 4C 1f-1 -0.003021 -0.002013 -0.008400 0.008420 0.001421 -0.010688 4C 1f+2 -0.015802 -0.003751 -0.003814 0.009673 0.001954 0.027687 4C 1f-2 0.008457 0.001566 0.007778 -0.007260 -0.001590 -0.005011 4C 1f+3 -0.005787 -0.002895 -0.006388 0.014429 -0.002340 0.006483 4C 1f-3 -0.000416 -0.004635 -0.015750 0.016732 0.000244 -0.019964 5C 1s -0.002561 0.005305 -0.000286 0.001038 0.003181 0.005250 5C 2s -0.007342 0.012524 -0.000153 0.001836 0.007542 0.013543 5C 3s 0.037323 0.097795 -0.043409 0.061775 0.011230 -0.072139 5C 4s 0.124925 -1.506321 0.280723 -0.578128 -0.376686 -0.001306 5C 5s -1.237773 -0.292094 -0.284844 -0.522318 -0.338395 -1.952746 5C 1pz -0.017516 -0.001328 -0.008372 -0.052368 0.001191 -0.020116 5C 1px 0.092255 -0.023779 0.009683 0.144019 -0.030694 -0.045084 5C 1py -0.020137 -0.019713 0.010303 0.035533 -0.003488 0.054016 5C 2pz -0.106138 -0.105897 -0.182762 -0.422805 0.045748 -0.023612 5C 2px 0.523820 -0.360961 0.693993 1.187477 -0.328856 -0.552034 5C 2py 0.063703 0.251867 0.146452 0.284851 0.006335 0.100561 5C 3pz 0.648892 0.117769 0.174898 -0.801159 -0.215229 1.111503 5C 3px -0.091095 -0.382062 0.312249 2.657377 1.162609 0.840889 5C 3py -0.702062 0.709332 -0.274416 0.518759 0.007531 -2.657275 5C 1dz2 0.000017 0.017641 -0.001204 -0.008606 0.003706 0.000679 5C 1dxz 0.005535 0.007737 0.004092 0.015616 0.005686 0.000726 5C 1dyz -0.004069 0.001303 0.002203 0.010916 -0.001177 0.000226 5C 1dx2y2 0.000860 -0.004137 0.006798 0.009785 -0.000826 -0.011156 5C 1dxy -0.004921 0.002701 -0.007854 -0.017978 0.001917 0.003436 5C 2dz2 -0.037534 0.224101 -0.088263 -0.081098 -0.045168 -0.007888 5C 2dxz 0.070483 0.021053 0.047815 0.215623 0.162458 -0.065174 5C 2dyz 0.068690 -0.006960 0.078276 0.067924 -0.044817 -0.092918 5C 2dx2y2 0.173344 -0.148925 0.132904 0.044005 -0.087444 -0.196330 5C 2dxy 0.012350 -0.037236 -0.263004 -0.040094 0.291517 0.062658 5C 1f0 0.005285 0.004732 0.012869 0.009233 -0.008475 -0.002959 5C 1f+1 -0.004052 0.016452 -0.015138 -0.004819 0.013813 0.007192 5C 1f-1 0.001461 -0.006350 0.003853 0.004265 -0.001523 -0.001069 5C 1f+2 -0.000938 -0.004345 -0.004266 -0.003235 0.001854 0.002170 5C 1f-2 -0.009340 -0.006665 -0.011846 -0.018546 0.003417 0.012178 5C 1f+3 -0.005854 0.015756 -0.009558 0.002951 0.001828 0.006679 5C 1f-3 0.002026 -0.009564 0.006082 -0.003587 -0.004253 -0.003185 6C 1s 0.002423 -0.005380 -0.000117 0.001421 -0.003568 0.005224 6C 2s 0.007057 -0.012622 0.000200 0.002766 -0.008592 0.013409 6C 3s -0.039402 -0.100840 -0.030089 0.065534 0.007910 -0.068174 6C 4s -0.109546 1.519223 0.128924 -0.665929 0.253186 -0.031730 6C 5s 1.232415 0.214576 -0.279701 -0.399791 0.440926 -1.879302 6C 1pz -0.017076 0.001008 0.008324 0.052454 -0.002113 0.019705 6C 1px 0.093169 -0.028532 -0.011399 -0.142940 -0.031799 0.045129 6C 1py -0.019674 -0.021423 -0.007154 -0.036391 0.002368 -0.053187 6C 2pz -0.104226 -0.082832 0.202356 0.432499 0.042779 0.033478 6C 2px 0.516276 -0.436738 -0.677142 -1.170055 -0.335382 0.541264 6C 2py 0.062586 0.228063 -0.173377 -0.305880 0.000298 -0.109136 6C 3pz 0.596468 0.094506 -0.170959 0.812223 -0.134651 -1.152250 6C 3px -0.088149 -0.514645 -0.221593 -2.618096 1.236547 -0.670287 6C 3py -0.680544 0.764599 0.179606 -0.588810 -0.245479 2.661674 6C 1dz2 0.000116 -0.017854 0.000771 -0.007790 -0.002886 0.000985 6C 1dxz -0.005625 -0.006557 0.005030 0.015816 -0.005376 0.000475 6C 1dyz 0.004073 -0.000894 0.002251 0.011451 0.001432 0.000322 6C 1dx2y2 -0.000754 0.004964 0.006763 0.009708 0.001446 -0.011500 6C 1dxy 0.004823 -0.003377 -0.007523 -0.017817 -0.001694 0.003737 6C 2dz2 0.041527 -0.233765 -0.070959 -0.070983 0.054624 -0.001097 6C 2dxz -0.070920 -0.010909 0.055330 0.218872 -0.150742 -0.072906 6C 2dyz -0.073343 0.011100 0.080552 0.065991 0.048768 -0.084661 6C 2dx2y2 -0.168311 0.154672 0.122072 0.032107 0.083023 -0.188171 6C 2dxy -0.020774 0.016003 -0.271592 -0.045338 -0.295883 0.033107 6C 1f0 0.005073 0.003478 -0.013729 -0.009478 -0.008682 0.001718 6C 1f+1 -0.003653 0.017659 0.013673 0.004086 0.012916 -0.006400 6C 1f-1 0.001506 -0.006480 -0.003355 -0.004053 -0.001172 0.001072 6C 1f+2 -0.000944 -0.003908 0.004881 0.003282 0.002320 -0.001513 6C 1f-2 -0.009243 -0.005663 0.013015 0.018879 0.004952 -0.011372 6C 1f+3 -0.005615 0.016275 0.008240 -0.003762 0.000818 -0.006702 6C 1f-3 0.001738 -0.009898 -0.005153 0.004094 -0.003037 0.003356 7C 1s -0.001944 -0.008719 -0.001286 0.001689 -0.002868 -0.006742 7C 2s -0.005156 -0.023258 -0.002613 0.003204 -0.007728 -0.014713 7C 3s -0.051060 0.076505 -0.050037 0.023352 0.046750 -0.227359 7C 4s 0.815524 0.744412 0.525948 -0.196935 0.060401 2.554850 7C 5s 0.242781 -2.846376 0.609514 0.876470 -0.610092 1.426358 7C 1pz -0.026336 -0.069979 0.050086 0.005479 -0.011979 -0.017286 7C 1px 0.068069 -0.007693 -0.146786 0.024242 -0.011866 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-0.000652 -0.000746 0.001817 -0.000470 -0.001371 33O 1s 0.004387 0.000217 -0.008430 0.004206 0.001292 -0.005571 33O 2s 0.009762 0.001351 -0.018990 0.008709 0.002436 -0.014546 33O 3s 0.006494 -0.011329 0.001494 0.019382 0.008368 0.053836 33O 4s -0.107249 0.065802 0.143516 -0.207449 -0.096559 -0.040654 33O 5s -0.912382 -0.738313 1.692075 -0.544820 0.320081 -0.763063 33O 1pz 0.048891 0.013100 0.018757 0.018138 -0.007485 0.026248 33O 1px -0.010766 -0.038601 -0.007175 -0.043085 -0.004485 -0.065793 33O 1py -0.038012 0.007163 -0.025068 -0.001949 0.016001 0.000602 33O 2pz 0.023794 -0.045740 0.032418 -0.070398 0.040187 -0.064481 33O 2px 0.042360 -0.029177 -0.064747 -0.022122 0.009349 0.006555 33O 2py -0.123896 -0.025531 -0.103312 -0.036117 -0.005890 0.011367 33O 3pz -0.547245 -0.360496 1.301785 -0.297768 -0.187601 -1.014448 33O 3px 0.797042 0.567759 -0.878912 0.960437 0.080134 0.875994 33O 3py 0.283875 0.237692 0.410208 0.139263 -0.361198 -0.320813 33O 1dz2 -0.000323 0.002822 -0.003144 -0.002781 -0.003529 0.001917 33O 1dxz -0.008228 -0.009267 0.011597 -0.005230 -0.000523 -0.011459 33O 1dyz 0.002320 -0.000296 0.001624 0.001587 0.003513 0.000438 33O 1dx2y2 0.004994 0.002735 -0.004444 0.005320 0.000326 0.005113 33O 1dxy -0.001977 0.000553 0.000231 -0.000671 -0.004146 -0.001837 33O 2dz2 -0.022655 0.004837 -0.002569 0.000649 -0.034413 0.008030 33O 2dxz 0.034784 0.012148 -0.040741 0.046169 -0.033767 0.056920 33O 2dyz 0.001669 -0.006600 0.031229 0.001864 0.006140 -0.020697 33O 2dx2y2 -0.028215 0.000299 -0.002033 -0.017578 -0.041646 -0.022909 33O 2dxy 0.008466 0.005674 0.003285 0.005613 0.003585 0.005451 33O 1f0 0.000724 -0.001665 -0.000937 0.000897 0.000399 0.000908 33O 1f+1 -0.000188 0.001294 -0.002338 0.000421 -0.000961 0.001584 33O 1f-1 -0.000160 0.000193 0.002087 0.000329 0.000224 -0.000525 33O 1f+2 -0.001129 0.000720 0.002036 -0.001926 0.000320 -0.002572 33O 1f-2 0.000281 0.000785 -0.000227 0.001228 0.002263 0.000881 33O 1f+3 -0.001267 0.001441 0.000735 -0.001772 -0.000204 -0.001107 33O 1f-3 0.000512 -0.000242 0.000655 0.000336 0.000468 0.000361 34O 1s -0.004824 0.002734 0.004969 0.007337 0.002554 -0.000217 34O 2s -0.010998 0.006436 0.010396 0.016397 0.006107 0.001076 34O 3s 0.000801 0.000886 0.021268 -0.000035 -0.003866 -0.033194 34O 4s 0.113689 0.000838 -0.234275 -0.121947 -0.036528 0.152707 34O 5s 0.515655 -1.522516 -0.681071 -1.479627 -0.375389 -0.004569 34O 1pz -0.005753 -0.039146 -0.004288 0.044204 -0.012928 0.054388 34O 1px 0.003565 0.055813 0.030663 -0.018623 0.031614 -0.027886 34O 1py 0.003103 -0.024636 -0.003849 0.021511 0.010036 0.002086 34O 2pz 0.009367 -0.039230 -0.032811 0.159381 -0.089911 0.121866 34O 2px 0.039502 -0.011094 -0.053279 -0.050639 -0.018749 0.023669 34O 2py -0.008520 0.029138 0.040599 0.009549 0.053573 0.034055 34O 3pz -0.167072 0.140888 0.305790 -0.447438 0.169748 -0.359477 34O 3px 0.608073 -1.349860 -0.906258 -1.345666 -0.442887 0.646146 34O 3py -0.114025 0.062272 -0.085407 0.662191 -0.529697 -0.668228 34O 1dz2 0.003933 -0.007169 -0.002660 -0.005039 -0.002656 0.003735 34O 1dxz 0.003009 -0.001955 -0.000080 -0.002371 0.003747 0.003708 34O 1dyz -0.001053 0.000360 -0.000746 0.002181 -0.002469 -0.000992 34O 1dx2y2 -0.004924 0.008269 0.006692 0.008634 0.007034 -0.006704 34O 1dxy 0.004968 -0.003703 0.001423 -0.005651 0.002396 0.005633 34O 2dz2 -0.016988 0.001501 0.016108 0.005822 0.047509 -0.010854 34O 2dxz 0.005061 0.000445 0.001612 -0.004013 0.003831 -0.005390 34O 2dyz 0.004248 0.013537 -0.001266 0.021887 -0.031443 0.004055 34O 2dx2y2 0.014389 -0.057867 -0.052653 -0.025653 0.003729 0.010386 34O 2dxy -0.010030 0.027541 0.019594 0.023721 -0.001526 0.005887 34O 1f0 0.000296 -0.000876 0.000073 -0.000186 0.000926 0.000489 34O 1f+1 0.000286 0.001394 0.002944 0.001435 0.000503 -0.000927 34O 1f-1 0.000182 -0.000070 -0.000118 -0.000374 0.000995 0.001212 34O 1f+2 -0.000608 0.001111 -0.000682 0.002007 -0.001019 -0.000060 34O 1f-2 0.000232 0.000402 -0.000156 0.001210 0.000461 -0.000867 34O 1f+3 0.000525 0.002489 0.002570 0.001589 0.001164 0.000604 34O 1f-3 0.001039 -0.001774 -0.000446 -0.002514 0.001018 0.000928 35O 1s -0.008818 -0.004518 0.004647 -0.005009 0.001480 -0.012180 35O 2s -0.019194 -0.009784 0.010078 -0.010719 0.004192 -0.029321 35O 3s -0.009268 -0.006609 0.011216 -0.017380 -0.017021 0.048593 35O 4s 0.348450 0.208102 -0.047182 0.225647 0.048095 0.256492 35O 5s -0.791221 -0.604431 -2.299456 0.507626 -0.382875 -1.596656 35O 1pz -0.000122 0.019949 -0.022878 0.003625 -0.014176 0.018683 35O 1px 0.001952 -0.002276 -0.012832 -0.014384 0.015181 0.047039 35O 1py 0.043612 -0.003734 0.051329 -0.025673 -0.010628 -0.006304 35O 2pz -0.014575 0.088210 -0.000927 0.057831 -0.087618 0.123569 35O 2px -0.053841 0.013185 -0.145381 0.065993 0.018242 -0.058551 35O 2py 0.139202 -0.050386 0.151121 -0.006104 -0.007838 -0.023050 35O 3pz -0.120279 -0.475702 -0.723955 -0.295570 0.266245 -1.269588 35O 3px 0.213881 -0.300365 -1.542133 0.717666 -0.264504 -1.005294 35O 3py -0.565492 0.000142 -1.493725 0.382851 0.430485 -0.943199 35O 1dz2 0.001599 -0.003922 -0.008558 0.003790 0.000139 -0.007030 35O 1dxz 0.003299 0.004002 0.005994 0.002451 0.002797 0.006621 35O 1dyz 0.000263 0.002461 -0.000345 0.000524 0.000272 -0.000004 35O 1dx2y2 -0.001590 0.000531 0.009984 -0.002390 0.005635 0.003861 35O 1dxy 0.001188 0.003216 0.009201 -0.005814 -0.002504 0.008519 35O 2dz2 0.019002 -0.031240 0.025463 -0.035675 0.048667 0.012657 35O 2dxz 0.014057 -0.001654 -0.008992 0.006112 0.009077 -0.001835 35O 2dyz -0.022426 0.007754 -0.037940 0.003337 -0.015534 -0.027183 35O 2dx2y2 0.019862 -0.006190 -0.027673 0.023947 0.017378 -0.020607 35O 2dxy 0.007726 -0.007629 -0.039530 0.027991 0.018925 -0.036499 35O 1f0 0.001171 0.000876 0.001640 -0.000304 0.000355 0.000910 35O 1f+1 0.000087 -0.002072 0.002985 -0.001035 -0.000676 0.001117 35O 1f-1 0.000071 -0.000012 -0.000885 -0.001046 -0.000847 -0.000574 35O 1f+2 -0.000159 -0.000703 0.000603 0.000085 -0.001288 -0.000421 35O 1f-2 -0.001583 -0.001226 -0.002774 -0.000498 -0.000815 -0.001866 35O 1f+3 -0.000509 -0.001423 0.002124 0.000031 0.000784 -0.000327 35O 1f-3 -0.000169 -0.000774 0.003033 -0.002687 -0.001451 0.004406 222 223 224 225 226 227 0.72893 0.74182 0.74341 0.74824 0.75179 0.75587 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.003067 0.000694 -0.001422 -0.000706 -0.000286 -0.001978 0Cu 2s -0.011846 -0.003083 0.004815 0.006281 -0.001165 0.006202 0Cu 3s 0.020715 0.004006 -0.010757 0.001293 -0.005808 -0.015779 0Cu 4s 0.071427 0.021572 -0.024220 -0.060494 0.022042 -0.024693 0Cu 5s -0.262330 0.183937 0.501513 0.377787 -0.190941 1.355093 0Cu 6s -0.817461 -0.442296 -0.154934 -0.067089 0.259836 -0.757700 0Cu 1pz 0.006190 0.002800 0.004476 -0.003304 0.002293 0.004906 0Cu 1px -0.022112 -0.005947 0.005136 0.007670 -0.006300 -0.009859 0Cu 1py -0.002375 -0.008320 0.000628 -0.004861 0.001477 -0.006072 0Cu 2pz -0.018303 -0.007705 -0.012642 0.007676 -0.009024 -0.014489 0Cu 2px 0.064984 0.017401 -0.015341 -0.024154 0.018434 0.028524 0Cu 2py 0.006961 0.024345 -0.001662 0.016143 -0.006808 0.017750 0Cu 3pz -0.003805 -0.011495 -0.015449 0.024877 0.023828 -0.002038 0Cu 3px 0.017348 0.003359 -0.002738 0.012602 0.004845 0.014687 0Cu 3py 0.000862 0.014300 -0.006693 -0.017873 0.027450 0.006562 0Cu 1dz2 0.028992 -0.034413 -0.035510 0.025499 0.042934 -0.067426 0Cu 1dxz 0.011651 0.013993 -0.000240 -0.048988 -0.031191 -0.060700 0Cu 1dyz -0.010127 0.021217 0.004977 -0.021866 0.002704 0.038273 0Cu 1dx2y2 -0.012617 -0.003931 -0.007143 -0.045645 0.031316 -0.019729 0Cu 1dxy -0.003984 -0.015396 0.022381 0.040219 -0.061071 -0.035738 0Cu 2dz2 0.025627 -0.027075 -0.035103 0.025940 0.037264 -0.055270 0Cu 2dxz 0.015121 0.009942 0.009154 -0.046836 -0.028940 -0.040753 0Cu 2dyz -0.014336 0.020060 0.005717 -0.017617 0.006131 0.033363 0Cu 2dx2y2 -0.015008 -0.004830 -0.003899 -0.039812 0.027717 -0.031816 0Cu 2dxy -0.003272 -0.022918 0.016053 0.036262 -0.061606 -0.033251 0Cu 3dz2 -0.132842 0.100001 0.185526 -0.133597 -0.182280 0.211354 0Cu 3dxz -0.129264 -0.067094 -0.074769 0.242836 0.144074 0.126867 0Cu 3dyz 0.099409 -0.090747 -0.013339 0.053660 -0.049588 -0.153560 0Cu 3dx2y2 0.156235 0.044822 -0.003285 0.162241 -0.120028 0.218030 0Cu 3dxy 0.054597 0.159830 -0.067282 -0.187733 0.301624 0.173973 0Cu 4pz 0.228353 0.638920 0.942257 -0.298219 -0.024119 0.048770 0Cu 4px -0.829706 -0.000220 0.212993 0.114290 -0.128978 -0.740851 0Cu 4py 0.048396 -1.075876 0.571968 0.031602 -0.352110 -0.387711 0Cu 4dz2 1.150771 -0.390278 0.090880 0.948882 0.564992 -0.261195 0Cu 4dxz 0.526983 1.241739 -0.577065 -0.543489 -1.272547 -0.077082 0Cu 4dyz 0.264210 0.096101 -0.308397 -0.369189 0.242672 0.560645 0Cu 4dx2y2 -0.951233 -0.730601 -0.598957 -1.525266 1.043343 -2.012536 0Cu 4dxy -0.692823 0.447412 0.739260 0.468510 -0.685347 -1.537891 0Cu 1f0 -0.000498 -0.000403 0.000485 0.001412 0.000543 -0.000259 0Cu 1f+1 -0.000534 -0.000158 -0.000932 0.001753 0.001562 0.001226 0Cu 1f-1 0.001799 -0.000008 0.000859 0.000030 0.000190 -0.000508 0Cu 1f+2 0.002389 0.000544 -0.000055 0.000087 -0.001638 0.000427 0Cu 1f-2 -0.001891 -0.000490 -0.001154 -0.001636 -0.000451 0.001412 0Cu 1f+3 0.001563 0.000868 0.000014 0.001957 -0.001145 0.001497 0Cu 1f-3 0.002818 0.000342 0.000233 -0.001704 0.002865 -0.001174 1Cu 1s 0.002993 0.000562 -0.001550 0.000572 0.000516 -0.001912 1Cu 2s -0.011523 -0.002377 0.005992 -0.005713 0.000443 0.006046 1Cu 3s 0.020284 0.003443 -0.010459 -0.002116 0.007638 -0.015169 1Cu 4s 0.069268 0.016148 -0.035633 0.056668 -0.019252 -0.024506 1Cu 5s -0.226304 0.231065 0.566737 -0.319991 0.034747 1.359995 1Cu 6s -0.807516 -0.437671 -0.113850 0.046744 -0.176177 -0.798918 1Cu 1pz -0.006044 -0.002696 -0.004054 -0.004108 0.002463 -0.005288 1Cu 1px 0.022407 0.005980 -0.006951 0.006403 -0.007863 0.009053 1Cu 1py 0.002218 0.008723 0.000668 -0.004543 0.000668 0.005815 1Cu 2pz 0.017883 0.007604 0.012074 0.009978 -0.009545 0.015141 1Cu 2px -0.065818 -0.017351 0.020973 -0.020373 0.023000 -0.026246 1Cu 2py -0.006469 -0.025570 -0.002226 0.015160 -0.004460 -0.017291 1Cu 3pz 0.003619 0.009039 0.007592 0.027885 0.025172 0.007719 1Cu 3px -0.017862 -0.004981 0.000633 0.013607 0.006903 -0.013084 1Cu 3py -0.001108 -0.014168 0.006625 -0.017294 0.028892 -0.002903 1Cu 1dz2 0.034391 -0.030245 -0.027066 -0.030323 -0.036680 -0.076402 1Cu 1dxz 0.014811 0.009090 -0.016007 0.051763 0.041482 -0.053475 1Cu 1dyz -0.012411 0.019493 0.002312 0.022190 -0.007845 0.039580 1Cu 1dx2y2 -0.008429 -0.006018 -0.014415 0.044376 -0.028950 -0.023381 1Cu 1dxy -0.003928 -0.014594 0.021235 -0.035438 0.068448 -0.027441 1Cu 2dz2 0.029805 -0.023073 -0.027169 -0.031116 -0.032565 -0.063216 1Cu 2dxz 0.017583 0.005342 -0.005422 0.050034 0.036614 -0.033852 1Cu 2dyz -0.016234 0.019212 0.003443 0.018576 -0.010381 0.034313 1Cu 2dx2y2 -0.011673 -0.006688 -0.009889 0.039827 -0.023341 -0.034723 1Cu 2dxy -0.003400 -0.022535 0.014071 -0.033605 0.067537 -0.024417 1Cu 3dz2 -0.149127 0.079353 0.147568 0.162912 0.168700 0.249569 1Cu 3dxz -0.138562 -0.043529 -0.002111 -0.261452 -0.173726 0.091196 1Cu 3dyz 0.108425 -0.092923 -0.004324 -0.057284 0.069857 -0.157374 1Cu 3dx2y2 0.142095 0.051625 0.020721 -0.169409 0.088944 0.229108 1Cu 3dxy 0.055274 0.156370 -0.059240 0.179385 -0.329713 0.129172 1Cu 4pz -0.222749 -0.613068 -0.859172 -0.538724 -0.164992 -0.099194 1Cu 4px 0.847182 0.012154 -0.244740 0.018183 -0.261056 0.718076 1Cu 4py -0.048354 1.105375 -0.521939 -0.004315 -0.456741 0.312101 1Cu 4dz2 1.171223 -0.320758 0.327734 -0.928643 -0.522830 -0.419795 1Cu 4dxz 0.515759 1.157808 -0.777717 0.510366 1.288472 0.144748 1Cu 4dyz 0.241791 0.059559 -0.315659 0.247679 -0.316325 0.522502 1Cu 4dx2y2 -0.879899 -0.773841 -0.862289 1.431651 -0.825478 -2.063604 1Cu 4dxy -0.666199 0.444612 0.736693 -0.199983 1.019562 -1.428482 1Cu 1f0 0.000533 0.000295 -0.000825 0.001319 0.000437 0.000390 1Cu 1f+1 0.000556 -0.000065 0.000400 0.001930 0.001773 -0.000930 1Cu 1f-1 -0.001817 0.000023 -0.000888 -0.000140 0.000004 0.000550 1Cu 1f+2 -0.002397 -0.000478 0.000227 0.000136 -0.001567 -0.000655 1Cu 1f-2 0.001907 0.000617 0.001501 -0.001323 -0.000075 -0.001571 1Cu 1f+3 -0.001501 -0.000979 -0.000339 0.001938 -0.000965 -0.001546 1Cu 1f-3 -0.002853 -0.000286 -0.000206 -0.001791 0.002612 0.001507 2C 1s -0.001748 -0.000768 0.000899 -0.000455 0.000874 -0.000234 2C 2s -0.007545 -0.002925 0.004175 -0.002093 -0.000981 -0.001187 2C 3s 0.114378 0.026055 -0.062080 0.057807 0.146760 0.008953 2C 4s -0.537551 -0.118040 0.366492 -0.435856 -0.816185 -0.066579 2C 5s 3.919138 1.093723 -0.420571 1.292114 1.989256 -1.205048 2C 1pz 0.038149 -0.003978 -0.013124 -0.001484 0.029284 0.020787 2C 1px -0.001684 0.047602 0.041924 0.012156 0.007564 -0.021635 2C 1py 0.026204 0.012934 -0.008369 -0.000975 0.046096 -0.041357 2C 2pz -0.113136 -0.180287 0.057220 -0.154957 -0.350134 -0.078275 2C 2px -0.103314 0.317263 0.181715 0.022132 -0.159706 -0.164758 2C 2py -0.051603 0.102416 0.038464 -0.085483 -0.023070 -0.151467 2C 3pz 0.813051 0.031240 0.169219 0.017978 0.050317 -0.343666 2C 3px -0.042254 0.383249 -0.056842 -0.026746 -0.447362 0.016290 2C 3py 1.101568 0.523843 -0.152451 0.355527 0.699209 -0.032333 2C 1dz2 -0.002778 0.002542 -0.000545 -0.001380 -0.004745 0.000245 2C 1dxz 0.000422 -0.003784 0.004680 -0.001601 -0.003463 0.001290 2C 1dyz 0.002034 -0.001285 0.000308 -0.001162 -0.001098 -0.002176 2C 1dx2y2 0.000060 -0.001826 -0.000899 0.000663 0.004538 0.002298 2C 1dxy 0.000822 0.001964 0.004314 -0.000038 0.002880 -0.000070 2C 2dz2 0.050588 -0.036456 0.080048 -0.087613 0.034625 -0.206264 2C 2dxz 0.064838 0.030822 -0.315290 -0.007808 0.071921 -0.066379 2C 2dyz -0.108485 0.059253 0.144354 0.020516 -0.193620 -0.055157 2C 2dx2y2 -0.108697 0.102967 0.071732 -0.083377 -0.144409 -0.023126 2C 2dxy -0.101544 -0.284957 -0.320140 -0.106523 -0.166494 0.164721 2C 1f0 0.006098 0.006702 0.015232 -0.002475 0.001307 -0.013926 2C 1f+1 -0.002148 -0.006493 -0.014798 -0.005409 -0.007456 0.003647 2C 1f-1 -0.001713 -0.004708 -0.001580 -0.005037 -0.009003 -0.002740 2C 1f+2 0.008712 -0.004580 -0.012054 -0.001328 0.010105 -0.004528 2C 1f-2 -0.001043 0.004801 -0.008917 -0.003171 -0.006226 -0.000106 2C 1f+3 0.000100 0.004485 0.002269 0.001632 0.000403 -0.007385 2C 1f-3 -0.005521 0.001330 0.009154 0.000493 -0.006679 0.008292 3C 1s -0.003651 -0.002202 -0.000818 0.000770 -0.000062 -0.003653 3C 2s -0.014027 -0.006846 -0.001007 -0.001006 0.000297 -0.010012 3C 3s 0.137211 0.050352 -0.022665 0.136543 -0.050332 0.052440 3C 4s -0.649744 -0.243032 0.089145 -0.734988 0.401873 -0.114114 3C 5s 1.292208 0.865245 -1.451666 1.465657 -0.535439 1.540828 3C 1pz 0.023905 -0.005827 0.013011 0.032787 0.006853 0.047927 3C 1px 0.002272 0.043634 -0.054710 0.028096 0.004028 0.004654 3C 1py -0.022559 0.009555 0.019716 -0.025605 -0.006464 0.011198 3C 2pz 0.063644 -0.089020 0.136235 -0.031965 0.081009 0.138026 3C 2px -0.072607 0.111148 -0.368475 0.028335 0.068237 -0.074673 3C 2py 0.266938 0.090719 -0.050266 0.378519 -0.155560 0.076539 3C 3pz 0.889672 0.265223 -0.125980 0.614369 -0.105505 0.401868 3C 3px 0.278225 -0.089220 -0.560589 0.535780 -0.177645 0.026661 3C 3py 0.273036 -0.129560 0.270585 0.252559 -0.056290 -0.386924 3C 1dz2 0.001412 -0.001162 0.002235 -0.000771 0.000114 0.001605 3C 1dxz -0.003330 0.003773 -0.001318 -0.004063 -0.000026 0.000500 3C 1dyz -0.000536 0.001859 0.001501 -0.001297 -0.001114 -0.001787 3C 1dx2y2 0.002938 0.003870 0.001762 0.005790 -0.000663 0.001335 3C 1dxy 0.001332 -0.002853 -0.004199 0.003179 -0.001486 0.001454 3C 2dz2 0.010923 0.183004 -0.203779 0.157316 -0.056850 -0.138751 3C 2dxz 0.149697 -0.276587 0.222805 0.078437 -0.073460 0.127021 3C 2dyz 0.201886 -0.056811 0.033907 0.235409 -0.050259 0.246116 3C 2dx2y2 -0.055262 -0.258580 0.089061 -0.098622 -0.032279 -0.148703 3C 2dxy 0.055284 0.221023 0.064284 -0.006415 0.034071 -0.008980 3C 1f0 0.001226 -0.009146 0.005141 0.002352 -0.003105 -0.001879 3C 1f+1 -0.002290 0.004399 -0.005338 -0.005852 0.002771 -0.013978 3C 1f-1 0.002220 0.003178 -0.002661 0.004432 0.003781 0.012795 3C 1f+2 -0.000896 -0.008146 -0.001440 0.008202 -0.004322 -0.002985 3C 1f-2 0.002473 0.007722 0.005774 0.007616 -0.002563 0.013189 3C 1f+3 0.005205 -0.019854 0.010353 -0.007686 0.002850 0.005250 3C 1f-3 0.005739 -0.013367 0.001753 0.006053 -0.004814 0.002275 4C 1s 0.000338 -0.000896 0.003530 -0.001638 0.009565 -0.010930 4C 2s 0.002753 -0.001636 0.007553 -0.003032 0.024968 -0.024872 4C 3s -0.196330 -0.055265 0.080167 0.003069 -0.198487 -0.037274 4C 4s 1.382029 0.518076 -0.863005 -0.251752 0.142718 0.946782 4C 5s -2.169713 -0.583635 -0.130565 -0.688500 1.293613 0.582350 4C 1pz -0.050840 -0.011290 -0.029275 0.001958 -0.035534 0.060599 4C 1px 0.000009 0.013314 0.085841 -0.007350 0.009911 0.000026 4C 1py 0.000092 0.011125 0.003858 0.032336 -0.037752 0.019608 4C 2pz 0.037096 -0.221302 -0.195877 -0.215188 -0.355876 0.325499 4C 2px -0.281447 0.803349 0.263104 -0.020589 0.027619 -0.436889 4C 2py -0.020312 0.148028 -0.066804 0.055291 -0.162700 -0.155151 4C 3pz 2.275500 0.740732 -0.181229 -0.037854 1.403189 -0.550339 4C 3px 0.739486 -0.024159 2.060930 -0.129302 1.305279 -0.964466 4C 3py 0.756393 -0.018450 0.877368 0.165512 0.781448 -0.912647 4C 1dz2 0.001253 -0.003798 -0.003202 0.008056 -0.005713 0.013102 4C 1dxz -0.004136 0.012402 0.018652 0.007304 0.004133 -0.009212 4C 1dyz 0.007016 0.002833 -0.001537 -0.010328 -0.006857 -0.009595 4C 1dx2y2 -0.002400 0.006615 0.000958 0.008252 -0.002043 0.011723 4C 1dxy -0.000101 0.001932 0.000577 0.000003 -0.001678 -0.001819 4C 2dz2 0.160557 -0.184173 0.069715 -0.008043 0.105339 0.009889 4C 2dxz -0.109748 0.247626 -0.092424 0.033341 -0.052963 -0.201615 4C 2dyz 0.011071 0.019780 0.017551 0.145759 0.188655 0.056835 4C 2dx2y2 0.182990 0.083997 -0.074947 -0.091811 -0.012956 -0.063180 4C 2dxy -0.015583 0.155944 -0.225989 -0.033974 0.057708 0.030280 4C 1f0 -0.011063 0.000447 0.002512 -0.000046 -0.007854 0.000800 4C 1f+1 -0.016384 -0.004491 0.015844 0.005907 -0.012440 -0.009225 4C 1f-1 -0.006661 -0.014101 0.007073 -0.002393 -0.011290 -0.002166 4C 1f+2 0.021393 -0.009965 -0.001180 -0.001738 0.011014 0.016219 4C 1f-2 -0.005584 0.013566 0.002903 -0.006097 -0.002548 -0.007852 4C 1f+3 0.003217 -0.008819 0.008746 0.005037 0.001310 0.008907 4C 1f-3 -0.003201 -0.020346 0.013365 -0.004017 -0.005306 -0.004710 5C 1s -0.010151 -0.003614 -0.004129 0.011222 -0.000110 -0.001090 5C 2s -0.021903 -0.007744 -0.009918 0.029281 -0.001852 -0.002350 5C 3s -0.276443 -0.074414 0.075174 -0.225332 0.008653 -0.028933 5C 4s 3.099975 0.814014 -0.259405 0.252601 0.417831 0.219106 5C 5s 0.549300 -0.537217 0.134437 1.479762 0.668094 -1.583830 5C 1pz 0.024093 -0.002049 0.032725 -0.046402 -0.042215 0.045773 5C 1px 0.023360 0.084255 -0.012684 -0.028656 0.023555 -0.038978 5C 1py -0.002856 0.007988 -0.038824 0.030743 -0.012602 -0.023580 5C 2pz 0.240522 -0.003781 0.347744 -0.133780 -0.096885 0.068847 5C 2px 0.221652 0.315173 -0.844830 -0.200927 0.207834 0.011642 5C 2py -0.423189 -0.040456 -0.189350 0.271395 -0.218934 0.126278 5C 3pz -0.820975 -1.041402 -0.691412 0.649111 -0.270702 -0.002911 5C 3px -0.687315 2.127968 -0.298537 -0.622010 0.641722 0.530224 5C 3py -0.142392 0.423315 1.375383 -1.731967 -0.389544 -0.610910 5C 1dz2 -0.017258 0.000476 0.000619 0.003182 0.005746 0.013156 5C 1dxz -0.009482 0.001144 -0.000006 -0.002281 0.005243 0.013189 5C 1dyz -0.010055 0.000210 -0.003879 0.006016 -0.009381 -0.007271 5C 1dx2y2 0.009193 0.012708 -0.002695 -0.001351 0.007566 0.006405 5C 1dxy 0.005021 -0.014954 0.015403 0.006164 -0.003214 -0.001526 5C 2dz2 -0.219083 -0.025204 0.090724 -0.066538 -0.081541 -0.175100 5C 2dxz -0.106144 -0.230229 -0.049376 0.034391 -0.127487 -0.014837 5C 2dyz -0.070964 -0.066491 -0.095573 -0.159253 0.126794 0.087817 5C 2dx2y2 0.304712 -0.095516 -0.201921 -0.008730 0.084616 -0.028732 5C 2dxy 0.095943 0.142653 0.290581 -0.100611 0.036837 0.033440 5C 1f0 -0.004549 -0.007544 -0.011463 0.002673 0.002351 0.003080 5C 1f+1 -0.024541 0.002579 0.015312 -0.006731 -0.000221 0.005486 5C 1f-1 0.001878 0.000565 -0.010798 0.000074 0.004645 -0.003199 5C 1f+2 0.009964 0.008511 0.000883 0.006569 -0.006623 -0.003918 5C 1f-2 0.026607 0.013007 0.018071 0.011430 0.000507 0.001157 5C 1f+3 -0.035251 -0.001418 0.014998 -0.014015 -0.000995 -0.009167 5C 1f-3 0.032501 0.015453 -0.007531 0.011655 0.007450 0.007076 6C 1s -0.010386 -0.002508 -0.001159 -0.011813 0.000150 -0.001620 6C 2s -0.022520 -0.004980 -0.002655 -0.030634 0.001912 -0.003430 6C 3s -0.271349 -0.098403 0.035157 0.234608 -0.007303 -0.018337 6C 4s 3.084568 0.899755 -0.239418 -0.288404 -0.407963 0.117764 6C 5s 0.521644 -0.336308 0.441580 -1.402470 -0.360556 -1.699551 6C 1pz -0.024340 0.007510 -0.019084 -0.047692 -0.036455 -0.056054 6C 1px -0.025174 -0.081247 0.016865 -0.035652 0.016379 0.042434 6C 1py 0.004010 -0.012315 0.032517 0.034752 -0.014401 0.022865 6C 2pz -0.236923 0.012302 -0.298235 -0.183682 -0.114323 -0.095130 6C 2px -0.229792 -0.318666 0.852870 -0.059645 0.264832 0.029361 6C 2py 0.421781 0.029792 0.147402 0.304411 -0.178285 -0.142766 6C 3pz 0.839124 0.983884 0.504964 0.880185 -0.221041 0.030361 6C 3px 0.646437 -2.093646 0.314116 -0.724953 0.639562 -0.418729 6C 3py 0.123333 -0.217937 -0.916426 -2.055815 -0.483075 0.367521 6C 1dz2 -0.017284 0.000505 0.002679 -0.003440 -0.007663 0.012286 6C 1dxz -0.009329 0.000910 0.001031 0.002018 -0.007049 0.012330 6C 1dyz -0.010025 0.000208 -0.003901 -0.006081 0.009997 -0.006091 6C 1dx2y2 0.009216 0.012778 -0.002536 0.001488 -0.008233 0.005235 6C 1dxy 0.004963 -0.014576 0.015622 -0.004410 0.004239 -0.000868 6C 2dz2 -0.213742 -0.038608 0.073524 0.089303 0.109168 -0.156422 6C 2dxz -0.113406 -0.234181 -0.050396 -0.058622 0.112183 0.006879 6C 2dyz -0.067705 -0.072520 -0.101117 0.131519 -0.149110 0.074468 6C 2dx2y2 0.303337 -0.082401 -0.183381 -0.045066 -0.092319 -0.047273 6C 2dxy 0.087989 0.133501 0.277474 0.166770 -0.013073 0.036148 6C 1f0 0.004235 0.007160 0.010340 0.005426 0.003915 -0.002467 6C 1f+1 0.024604 -0.001348 -0.014596 -0.010052 -0.000271 -0.006167 6C 1f-1 -0.001807 -0.000816 0.010285 0.001795 0.005066 0.004066 6C 1f+2 -0.009743 -0.008727 -0.001085 0.005501 -0.007381 0.003420 6C 1f-2 -0.026426 -0.014009 -0.019375 0.007067 -0.001780 -0.000613 6C 1f+3 0.034877 0.003434 -0.012357 -0.017744 -0.003062 0.008137 6C 1f-3 -0.032203 -0.017130 0.004646 0.012337 0.007858 -0.005002 7C 1s 0.000253 -0.001012 0.004484 0.002969 -0.007694 -0.011715 7C 2s 0.002540 -0.001705 0.010369 0.006070 -0.020657 -0.027129 7C 3s -0.195958 -0.060820 0.047740 0.004487 0.207225 -0.008260 7C 4s 1.383684 0.515747 -0.826449 0.097935 -0.346690 0.904874 7C 5s -2.113691 -0.681112 0.136875 0.659745 -1.445581 0.344329 7C 1pz 0.050761 0.010512 0.034738 0.012735 -0.022168 -0.063252 7C 1px 0.001321 -0.014189 -0.079693 -0.026617 -0.002215 -0.000878 7C 1py -0.000142 -0.012692 -0.002857 0.031436 -0.036956 -0.023138 7C 2pz -0.039602 0.249697 0.259658 -0.134442 -0.256514 -0.381667 7C 2px 0.282236 -0.802885 -0.213184 -0.165407 -0.127709 0.415349 7C 2py 0.021737 -0.153193 0.078291 0.042597 -0.189280 0.132818 7C 3pz -2.243673 -0.760660 0.065428 -0.135439 1.398863 0.739810 7C 3px -0.779845 -0.066883 -1.964740 -0.603655 0.868296 1.050705 7C 3py -0.763178 0.010580 -0.843790 -0.085706 0.601277 0.978392 7C 1dz2 0.001142 -0.003256 -0.001292 -0.009631 0.002692 0.013218 7C 1dxz -0.004262 0.013110 0.019076 -0.001947 0.000286 -0.009328 7C 1dyz 0.006955 0.001699 -0.004980 0.010385 0.007961 -0.007696 7C 1dx2y2 -0.002489 0.007430 0.003155 -0.007638 0.000708 0.011221 7C 1dxy -0.000066 0.002100 0.000063 0.000419 0.002797 -0.001191 7C 2dz2 0.163882 -0.180189 0.078095 0.003888 -0.100859 -0.005200 7C 2dxz -0.112214 0.247504 -0.088990 -0.024487 0.084243 -0.193467 7C 2dyz 0.008179 0.039911 0.073225 -0.135438 -0.190451 0.013015 7C 2dx2y2 0.179764 0.072074 -0.090798 0.085755 0.012052 -0.053556 7C 2dxy -0.006925 0.157468 -0.227059 0.002126 -0.073993 0.018600 7C 1f0 0.010829 -0.000112 -0.001391 -0.000193 -0.007610 -0.002063 7C 1f+1 0.016755 0.004506 -0.014720 0.003020 -0.015363 0.007133 7C 1f-1 0.006680 0.014633 -0.005280 -0.002390 -0.011285 0.000170 7C 1f+2 -0.021358 0.009882 -0.000469 -0.000158 0.013982 -0.014521 7C 1f-2 0.005511 -0.012748 -0.000694 -0.008070 -0.004684 0.006735 7C 1f+3 -0.003168 0.008207 -0.009632 0.004151 0.002196 -0.008551 7C 1f-3 0.003095 0.020836 -0.011401 -0.004657 -0.006337 0.003426 8C 1s -0.003659 -0.002127 -0.000775 -0.000796 0.000396 -0.003605 8C 2s -0.014043 -0.006938 -0.001396 0.001074 0.000669 -0.009705 8C 3s 0.136240 0.060576 -0.005222 -0.139173 0.043769 0.050391 8C 4s -0.645668 -0.285416 0.021733 0.737806 -0.383651 -0.123406 8C 5s 1.298372 0.967081 -1.126642 -1.804460 0.302237 1.358356 8C 1pz -0.023930 0.001377 -0.020528 0.033378 0.011493 -0.043893 8C 1px -0.001467 -0.046815 0.047319 0.034473 0.007022 -0.000526 8C 1py 0.022716 -0.006337 -0.014093 -0.028966 -0.005840 -0.014795 8C 2pz -0.061690 0.080771 -0.149428 -0.040396 0.084631 -0.126058 8C 2px 0.075552 -0.121538 0.346317 0.083976 0.081977 0.096675 8C 2py -0.262345 -0.115858 0.002044 0.382000 -0.143752 -0.079258 8C 3pz -0.888079 -0.336555 0.027515 0.640149 -0.077148 -0.352073 8C 3px -0.256756 0.039581 0.474329 0.651110 -0.127337 -0.000852 8C 3py -0.264890 0.098733 -0.260971 0.182690 -0.120705 0.365443 8C 1dz2 0.001456 -0.001149 0.001851 0.001082 -0.000161 0.001628 8C 1dxz -0.003387 0.003421 -0.002129 0.003997 -0.000188 0.000762 8C 1dyz -0.000542 0.001533 0.001048 0.001775 0.001446 -0.001429 8C 1dx2y2 0.002908 0.004430 0.002455 -0.005071 0.000800 0.001063 8C 1dxy 0.001329 -0.002565 -0.003683 -0.004391 0.000805 0.001428 8C 2dz2 0.013655 0.197344 -0.188871 -0.171756 0.067379 -0.142891 8C 2dxz 0.145724 -0.269686 0.224427 -0.060257 0.070014 0.133744 8C 2dyz 0.199319 -0.036210 0.081758 -0.245202 0.020451 0.242905 8C 2dx2y2 -0.054219 -0.271154 0.058262 0.099057 0.047330 -0.133200 8C 2dxy 0.054431 0.216132 0.063375 0.045945 -0.019329 -0.017420 8C 1f0 -0.001116 0.009075 -0.004849 0.001936 -0.003346 0.001489 8C 1f+1 0.002079 -0.004049 0.006233 -0.005792 0.001209 0.014099 8C 1f-1 -0.002302 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-0.005453 33O 2dz2 -0.003007 0.022601 0.018672 0.002087 0.036588 -0.027924 33O 2dxz 0.067402 -0.024907 0.011687 -0.000391 -0.009264 0.007468 33O 2dyz -0.023968 -0.018959 0.031644 -0.000772 0.008365 0.003663 33O 2dx2y2 -0.019179 0.042653 0.006268 -0.012575 0.013966 -0.046081 33O 2dxy 0.009022 -0.013628 0.010263 0.005131 -0.019146 -0.012604 33O 1f0 0.001968 -0.000190 0.000909 -0.000462 -0.002016 0.000584 33O 1f+1 0.001079 -0.000261 0.000539 -0.000154 -0.001102 0.002725 33O 1f-1 -0.000273 -0.000290 0.002621 -0.000334 0.000530 -0.000396 33O 1f+2 -0.003105 0.002660 0.000128 -0.000046 0.002051 -0.000390 33O 1f-2 0.000791 -0.000737 -0.000908 0.001065 0.001526 0.000563 33O 1f+3 -0.001664 0.001074 0.001746 0.000361 0.002036 -0.000789 33O 1f-3 0.002086 -0.000007 -0.001286 0.000639 -0.000733 -0.000631 34O 1s -0.004862 -0.004287 -0.003977 0.009128 -0.002086 -0.000777 34O 2s -0.012283 -0.009795 -0.008104 0.020103 -0.004814 -0.001837 34O 3s 0.041835 0.001636 -0.024849 0.000476 -0.000470 0.004784 34O 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-0.005471 -0.000324 0.000297 0.000280 -0.001154 34O 2dz2 0.029296 0.018875 -0.068699 -0.019545 -0.029904 -0.031565 34O 2dxz 0.002446 -0.005464 -0.012992 0.015308 0.002848 -0.016260 34O 2dyz 0.021639 0.036165 0.021023 0.009527 -0.003535 0.025033 34O 2dx2y2 -0.061403 0.012636 0.038209 0.015513 0.012505 -0.029976 34O 2dxy 0.026414 0.016123 -0.026394 -0.032686 -0.002410 0.001763 34O 1f0 -0.000141 0.002399 0.000902 -0.000080 -0.000216 0.002476 34O 1f+1 0.002185 0.002793 -0.002771 -0.002181 -0.000771 0.000904 34O 1f-1 0.000023 -0.000109 0.000344 -0.000400 0.000671 -0.001410 34O 1f+2 0.001042 0.000623 -0.000286 -0.002149 0.000927 -0.001462 34O 1f-2 0.000161 0.001617 0.000287 0.001523 -0.000658 0.000072 34O 1f+3 0.002703 -0.000118 -0.003000 -0.002969 -0.000405 0.000049 34O 1f-3 -0.002670 0.000333 0.001149 0.000469 0.000149 -0.000356 35O 1s -0.002145 0.002232 0.001261 0.002792 0.011640 0.003578 35O 2s -0.003786 0.004175 0.003875 0.005909 0.025362 0.008076 35O 3s -0.015561 0.026495 -0.030747 0.006843 0.010773 -0.000527 35O 4s 0.190418 -0.161101 0.195511 -0.126553 -0.517352 -0.153368 35O 5s -1.054442 -0.977004 -0.842490 -0.063113 1.553945 0.895103 35O 1pz 0.036155 0.032080 0.058939 -0.043791 -0.062355 -0.055878 35O 1px -0.024806 0.044800 -0.032578 0.000913 0.047713 -0.026177 35O 1py 0.017475 -0.012649 -0.044187 0.050803 -0.026851 0.041543 35O 2pz 0.067967 0.038420 0.238590 -0.096131 -0.159851 -0.155228 35O 2px -0.071547 -0.031051 0.017011 0.000302 0.167350 -0.040098 35O 2py 0.050031 -0.117651 -0.020145 0.113945 -0.060381 0.167995 35O 3pz -0.141643 -0.007905 -0.972303 0.100520 0.471085 0.532510 35O 3px 0.056000 -1.192352 0.185182 -0.379115 -0.520263 0.642776 35O 3py -0.280253 -0.353014 -0.182269 -0.649435 0.112585 -0.481088 35O 1dz2 -0.000010 -0.004360 -0.000272 -0.000780 -0.001987 0.001856 35O 1dxz 0.000196 -0.000457 0.003414 -0.000208 -0.002885 0.001015 35O 1dyz -0.000895 -0.000910 0.000027 -0.001303 -0.002387 -0.000367 35O 1dx2y2 -0.003051 0.005935 -0.002333 0.000305 0.001893 -0.000704 35O 1dxy 0.001291 0.005775 0.001431 0.002228 0.001153 -0.000090 35O 2dz2 0.022703 0.003831 -0.055955 -0.010852 -0.002281 -0.020246 35O 2dxz -0.003096 -0.024190 -0.009592 0.000852 0.024941 0.013356 35O 2dyz -0.034501 0.012864 -0.009878 -0.005467 0.008905 0.007786 35O 2dx2y2 0.005268 -0.055233 -0.003515 -0.009463 -0.000719 -0.008443 35O 2dxy -0.018097 -0.051876 0.007881 -0.014589 0.016828 0.015352 35O 1f0 -0.000787 0.000485 -0.000079 -0.000577 0.000229 0.001553 35O 1f+1 0.001337 0.001882 -0.000957 -0.000561 -0.002746 -0.000737 35O 1f-1 -0.000588 0.001015 -0.002377 0.000754 0.001571 -0.000322 35O 1f+2 0.000125 -0.000446 0.001415 0.000046 0.000071 -0.000031 35O 1f-2 0.000809 -0.000108 -0.000185 -0.000322 -0.000454 0.000018 35O 1f+3 -0.001381 0.001291 0.000045 -0.000192 -0.001511 0.001272 35O 1f-3 0.001334 0.003158 -0.000122 0.000828 -0.001944 -0.003291 228 229 230 231 232 233 0.78211 0.78798 0.78918 0.79735 0.81384 0.81495 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.002706 0.000282 0.000485 -0.000635 0.000047 0.001474 0Cu 2s 0.020119 -0.000433 -0.000772 0.005590 -0.000873 -0.005564 0Cu 3s -0.001804 0.003040 0.005163 0.001048 -0.000853 0.010212 0Cu 4s -0.182844 -0.001357 -0.002465 -0.054136 0.009699 0.032856 0Cu 5s 1.203207 0.052221 -0.095145 0.365640 -0.009112 -0.419421 0Cu 6s 0.296865 0.002410 -0.005627 0.051253 0.097850 0.339287 0Cu 1pz -0.003893 0.001063 -0.001574 0.005031 -0.001541 -0.000998 0Cu 1px 0.017997 -0.001911 -0.000905 0.009599 -0.000752 0.001732 0Cu 1py -0.004333 -0.000339 0.000755 -0.001010 0.000884 -0.007436 0Cu 2pz 0.012840 -0.002925 0.004485 -0.014786 0.004409 0.003755 0Cu 2px -0.053146 0.005504 0.002715 -0.028701 0.002156 -0.004300 0Cu 2py 0.012207 0.000983 -0.002255 0.003390 -0.002899 0.020620 0Cu 3pz -0.014500 -0.004530 0.003294 -0.005469 0.003543 -0.008476 0Cu 3px -0.011993 0.002763 0.000656 -0.002391 0.001303 -0.010747 0Cu 3py 0.009626 0.000382 -0.000896 -0.004905 0.004361 0.025912 0Cu 1dz2 -0.063544 0.037000 -0.044868 0.003281 0.045097 -0.000830 0Cu 1dxz -0.008462 0.027472 -0.023156 0.013663 0.032446 -0.012758 0Cu 1dyz 0.037597 -0.023451 0.029470 -0.004740 -0.011777 0.011090 0Cu 1dx2y2 -0.030714 0.029944 -0.041297 0.006100 0.062675 0.006337 0Cu 1dxy -0.022574 0.004048 -0.002119 0.004581 -0.032181 -0.038817 0Cu 2dz2 -0.050295 0.037830 -0.047040 -0.005107 0.045698 -0.004377 0Cu 2dxz 0.003724 0.027069 -0.023439 0.019073 0.029346 -0.016335 0Cu 2dyz 0.042024 -0.021485 0.030461 -0.030350 0.001819 0.004731 0Cu 2dx2y2 -0.023798 0.031159 -0.039019 0.004549 0.059341 0.011893 0Cu 2dxy -0.018105 0.004080 -0.000916 -0.002069 -0.027098 -0.053583 0Cu 3dz2 0.218236 -0.178489 0.218075 0.137420 -0.235897 0.055145 0Cu 3dxz -0.013867 -0.127152 0.111925 -0.102299 -0.129311 0.068209 0Cu 3dyz -0.285668 0.070551 -0.131783 0.387766 -0.083228 0.051146 0Cu 3dx2y2 0.040842 -0.147585 0.170650 -0.001156 -0.278202 -0.061691 0Cu 3dxy 0.044215 -0.027866 -0.000466 0.096777 0.108571 0.338529 0Cu 4pz 0.280535 0.241120 -0.126442 0.275594 -0.116730 0.024037 0Cu 4px 0.713293 -0.051372 -0.032988 0.284787 0.010187 0.263695 0Cu 4py -0.060136 -0.000305 0.103494 0.166571 -0.363709 -0.872879 0Cu 4dz2 -0.220683 0.277467 -0.120180 1.009369 -0.327790 0.017311 0Cu 4dxz 1.364425 -0.088887 0.024888 0.069909 -0.151226 0.382552 0Cu 4dyz 0.088733 0.763355 -1.251718 3.094760 -0.027656 0.322458 0Cu 4dx2y2 -1.873938 -0.062758 -0.013304 -0.688991 -0.365344 0.190247 0Cu 4dxy -1.615155 0.363118 -0.422142 0.710737 -0.185338 -0.645488 0Cu 1f0 -0.000548 -0.000440 0.000545 0.001363 0.000866 -0.001045 0Cu 1f+1 -0.000324 0.000557 -0.000683 -0.000509 -0.000241 -0.000782 0Cu 1f-1 0.000064 -0.000144 0.000479 0.001265 0.000560 -0.000734 0Cu 1f+2 0.000335 -0.000134 0.000451 0.000725 0.000508 -0.000553 0Cu 1f-2 0.001196 0.000477 -0.000969 -0.002156 -0.001954 0.000317 0Cu 1f+3 0.001019 -0.000135 0.000429 0.001050 0.000299 -0.000441 0Cu 1f-3 -0.000131 -0.000292 0.001036 0.001122 0.000192 0.000262 1Cu 1s 0.002585 0.000480 0.000572 0.000582 -0.000936 -0.001045 1Cu 2s -0.019722 -0.001578 -0.002061 -0.005425 0.003352 0.004160 1Cu 3s 0.000870 0.003725 0.004120 -0.001484 -0.006794 -0.006873 1Cu 4s 0.180877 0.007911 0.011435 0.053531 -0.018652 -0.025836 1Cu 5s -1.174627 -0.020012 -0.165612 -0.306094 0.291755 0.281216 1Cu 6s -0.300894 -0.002648 -0.039383 -0.054867 -0.093654 -0.343909 1Cu 1pz -0.003744 -0.002161 0.002130 0.003816 0.001552 -0.001904 1Cu 1px 0.017682 0.001656 0.003429 0.009549 0.000778 0.001527 1Cu 1py -0.004538 0.000190 -0.001261 -0.000803 -0.004967 -0.005337 1Cu 2pz 0.012384 0.006324 -0.006044 -0.011280 -0.003885 0.006187 1Cu 2px -0.052223 -0.004727 -0.010187 -0.028480 -0.001706 -0.003883 1Cu 2py 0.012783 -0.000620 0.003732 0.002740 0.014217 0.014488 1Cu 3pz -0.014404 0.003444 -0.004854 -0.003128 -0.010217 -0.004476 1Cu 3px -0.011669 -0.003016 -0.002042 -0.003091 -0.007572 -0.008370 1Cu 3py 0.010219 0.000778 0.001385 -0.004559 0.010157 0.023350 1Cu 1dz2 0.059977 0.042640 -0.042031 0.016415 0.036696 -0.023973 1Cu 1dxz 0.005060 0.028629 -0.024307 -0.002737 0.029083 -0.002870 1Cu 1dyz -0.035377 -0.027130 0.028087 -0.006994 -0.015981 -0.003650 1Cu 1dx2y2 0.028283 0.032713 -0.040874 0.010702 0.044383 -0.036780 1Cu 1dxy 0.022229 0.005650 -0.000505 -0.002683 -0.005697 0.050187 1Cu 2dz2 0.046679 0.039859 -0.042797 0.024974 0.040303 -0.020999 1Cu 2dxz -0.006861 0.027815 -0.025964 -0.007567 0.028018 0.001802 1Cu 2dyz -0.039917 -0.032234 0.034157 0.017430 -0.002796 -0.005201 1Cu 2dx2y2 0.021053 0.032895 -0.038610 0.011730 0.038406 -0.039718 1Cu 2dxy 0.017710 0.003271 0.002232 0.003286 0.006575 0.059486 1Cu 3dz2 -0.201104 -0.158714 0.176117 -0.225052 -0.223974 0.078478 1Cu 3dxz 0.028100 -0.133257 0.126550 0.044344 -0.115084 -0.008706 1Cu 3dyz 0.276418 0.193524 -0.196009 -0.320726 -0.076903 0.000049 1Cu 3dx2y2 -0.028270 -0.142992 0.166572 -0.070588 -0.176550 0.193893 1Cu 3dxy -0.042938 0.004048 -0.033963 -0.097844 -0.090155 -0.340022 1Cu 4pz 0.283858 -0.243494 0.177002 0.161117 0.193963 -0.079427 1Cu 4px 0.703781 0.057875 0.127039 0.293949 0.141365 0.225913 1Cu 4py -0.084282 -0.022953 -0.103612 0.161127 -0.185432 -0.876553 1Cu 4dz2 0.151290 0.512838 -0.283264 -0.883576 -0.227410 0.258811 1Cu 4dxz -1.350395 -0.221784 -0.066861 -0.098595 -0.379843 -0.235242 1Cu 4dyz -0.249847 1.361046 -1.759216 -2.563489 -0.105775 -0.064384 1Cu 4dx2y2 1.840375 -0.008744 0.201630 0.618450 -0.484064 0.066347 1Cu 4dxy 1.568366 0.631935 -0.409267 -0.517728 0.166922 0.727631 1Cu 1f0 -0.000511 0.000072 -0.000327 0.001474 -0.001389 -0.000414 1Cu 1f+1 -0.000322 -0.000448 0.000534 -0.000669 -0.000291 -0.000792 1Cu 1f-1 0.000148 -0.000116 -0.000266 0.001252 -0.000861 -0.000357 1Cu 1f+2 0.000387 0.000021 -0.000318 0.000765 -0.000810 -0.000184 1Cu 1f-2 0.001016 0.000132 0.000632 -0.002227 0.001872 -0.000668 1Cu 1f+3 0.001018 0.000025 -0.000197 0.001123 -0.000525 -0.000221 1Cu 1f-3 0.000032 -0.000029 -0.000793 0.001303 -0.000141 0.000235 2C 1s -0.001778 0.003721 -0.003752 -0.001554 -0.001352 0.004746 2C 2s -0.005656 0.009524 -0.009906 -0.004114 -0.003999 0.012187 2C 3s 0.019189 -0.015634 0.018754 -0.016174 0.004301 0.047618 2C 4s -0.038227 0.018356 0.146919 0.139280 0.214427 -0.708188 2C 5s 2.166114 -6.617615 6.320163 1.214894 1.525975 -3.451320 2C 1pz 0.018774 -0.043691 0.039525 0.003665 0.037139 -0.032475 2C 1px -0.000463 0.001475 -0.007457 -0.020407 -0.021742 0.025225 2C 1py 0.021582 -0.011900 0.056572 0.004196 0.011283 -0.047786 2C 2pz 0.039324 -0.192315 0.152048 0.049750 0.109715 -0.319707 2C 2px 0.035643 -0.010474 -0.083801 0.064811 -0.183527 0.186545 2C 2py 0.067027 -0.089788 0.391371 0.097480 0.075290 -0.511654 2C 3pz 0.281195 -1.050520 1.486417 -0.070700 0.485356 -1.299255 2C 3px -0.098484 -0.185720 0.295269 1.280613 -0.115279 0.185449 2C 3py 0.663626 -1.673451 0.939169 0.389250 0.440134 -0.187827 2C 1dz2 -0.000776 0.000205 0.007571 0.001650 -0.001566 -0.004152 2C 1dxz -0.003166 0.002202 0.002958 -0.000863 -0.002031 -0.003245 2C 1dyz 0.003351 -0.004676 -0.000588 0.001452 0.003759 -0.002240 2C 1dx2y2 0.001106 0.000550 0.005064 -0.000527 -0.001658 -0.000376 2C 1dxy -0.001942 -0.000896 0.001199 -0.000783 0.001255 -0.001086 2C 2dz2 -0.042563 0.225004 0.148730 -0.148737 0.097727 -0.464412 2C 2dxz -0.012666 -0.070135 0.163236 0.323180 0.117572 -0.142020 2C 2dyz 0.016226 -0.176398 0.010115 0.036641 -0.157741 0.227928 2C 2dx2y2 -0.151201 0.343051 -0.074446 0.112960 -0.096019 -0.016283 2C 2dxy -0.076816 0.022727 0.025794 0.086138 0.171307 -0.070174 2C 1f0 0.002311 0.010792 -0.003694 -0.004759 -0.003887 -0.004874 2C 1f+1 0.001307 -0.004127 0.000705 0.007010 0.007653 0.002044 2C 1f-1 0.001775 -0.002981 0.007682 0.002323 0.006394 -0.020234 2C 1f+2 -0.001824 0.008549 -0.002134 0.002470 0.008478 -0.005584 2C 1f-2 0.004351 -0.001320 0.002697 0.011493 0.004119 -0.008331 2C 1f+3 0.000854 -0.000544 0.002734 0.000537 -0.005044 0.001595 2C 1f-3 0.001658 -0.004361 -0.002429 -0.002635 -0.004848 0.007037 3C 1s -0.000307 -0.002279 0.004812 -0.001152 0.000890 -0.006133 3C 2s 0.000799 -0.005991 0.012439 -0.002476 0.003494 -0.015799 3C 3s -0.080298 0.009341 -0.024235 -0.006884 -0.033838 -0.031309 3C 4s 0.568818 0.142786 -0.018452 0.079130 -0.079642 0.480068 3C 5s -1.173793 3.471765 -8.265475 1.302590 -1.144711 5.465420 3C 1pz -0.025213 0.040190 -0.034175 -0.010074 -0.030032 0.037383 3C 1px 0.028267 0.013091 -0.022787 0.031407 -0.003542 0.031883 3C 1py 0.016934 -0.019340 0.048334 0.006009 0.030253 -0.022716 3C 2pz 0.031660 0.313252 -0.215702 0.069678 -0.180892 0.267845 3C 2px 0.255057 0.097845 -0.130360 0.062213 -0.108072 0.222828 3C 2py -0.158038 -0.046518 0.199555 -0.041868 -0.075118 -0.342548 3C 3pz -0.549481 0.182563 -1.714476 0.273609 0.031992 1.199775 3C 3px 0.536104 0.373426 -0.913984 -0.847624 -0.315134 0.705993 3C 3py 0.016012 -0.934206 1.415477 -0.598195 0.462256 -1.132914 3C 1dz2 0.000089 -0.007553 0.001703 -0.002102 0.001736 0.001154 3C 1dxz 0.000325 -0.003358 -0.000020 -0.000918 0.001012 0.002419 3C 1dyz -0.002290 0.002959 0.004228 0.000854 0.000889 -0.006148 3C 1dx2y2 -0.006027 -0.005365 -0.000506 -0.002814 0.000462 -0.000316 3C 1dxy 0.002179 -0.001484 0.001957 -0.000636 0.000537 -0.004176 3C 2dz2 -0.054610 -0.133814 -0.311844 -0.063028 0.227507 0.233973 3C 2dxz -0.089380 -0.032113 -0.272515 -0.112492 0.100361 0.134427 3C 2dyz 0.045494 0.037344 0.109728 -0.122302 -0.160512 -0.088641 3C 2dx2y2 0.054521 -0.136414 0.078381 -0.161825 0.213198 -0.147185 3C 2dxy -0.259760 -0.066011 0.040508 0.220459 -0.002869 -0.045770 3C 1f0 -0.002866 -0.003179 0.002652 -0.003507 0.003425 -0.010677 3C 1f+1 0.000500 -0.002181 -0.002891 0.001377 0.006692 0.002830 3C 1f-1 0.004198 -0.002715 0.009034 -0.002605 -0.006936 0.000225 3C 1f+2 -0.000208 -0.003319 0.003712 -0.004226 0.000700 -0.012788 3C 1f-2 -0.008215 -0.001858 0.007110 0.001954 -0.002535 -0.006171 3C 1f+3 0.007736 0.001829 -0.000573 -0.006552 -0.002715 0.003581 3C 1f-3 0.005399 0.000997 0.000086 -0.005529 -0.003483 -0.005251 4C 1s 0.003684 -0.011240 0.011297 0.005470 0.011528 -0.019770 4C 2s 0.008195 -0.025967 0.024907 0.012691 0.026544 -0.045295 4C 3s -0.059095 0.079527 -0.115013 0.003921 -0.074507 0.087961 4C 4s 0.611374 -0.295222 0.520026 -0.276875 -0.102945 0.097539 4C 5s -0.523684 1.082652 0.681366 -1.302411 0.674963 0.819037 4C 1pz -0.003491 0.034221 -0.029478 0.025841 -0.043416 0.098070 4C 1px 0.045279 0.030897 -0.014483 -0.088726 -0.023975 0.010078 4C 1py -0.033989 0.010245 -0.053596 -0.029273 -0.030498 -0.032477 4C 2pz 0.039957 -0.067666 0.217001 0.253721 -0.034538 -0.087377 4C 2px 0.198048 0.146778 -0.095846 -0.888460 -0.184597 -0.056181 4C 2py 0.054146 -0.088027 0.060114 -0.198876 -0.150843 -0.104078 4C 3pz 1.467793 -4.852364 5.257953 1.785647 2.502084 -2.473960 4C 3px 0.046192 -0.041061 0.475188 -4.520128 0.132113 -1.593975 4C 3py 0.280574 -2.411775 3.743481 -0.665084 1.009134 -2.602977 4C 1dz2 0.003210 -0.027620 0.007931 0.013722 0.003825 -0.001738 4C 1dxz 0.001139 -0.007590 0.001497 -0.019673 -0.001161 -0.004927 4C 1dyz 0.003337 0.006660 0.008369 0.004808 0.005467 -0.016572 4C 1dx2y2 0.003315 -0.010893 -0.007213 -0.005385 -0.009978 0.012009 4C 1dxy 0.004970 0.000383 -0.001862 -0.014170 -0.002547 -0.003557 4C 2dz2 -0.114778 0.198633 -0.332433 -0.051158 0.084185 0.225647 4C 2dxz 0.058965 0.088921 -0.266063 -0.016693 -0.089268 0.234086 4C 2dyz -0.064116 0.035235 0.023627 -0.094217 -0.183390 0.358980 4C 2dx2y2 0.136301 -0.014029 0.087120 0.032125 0.034633 -0.064053 4C 2dxy -0.013686 -0.018860 0.058174 -0.124389 0.130178 0.001695 4C 1f0 -0.002942 -0.006041 -0.007065 0.004303 0.002117 0.007052 4C 1f+1 0.000224 -0.002929 -0.014038 0.000006 -0.008122 0.005242 4C 1f-1 -0.001287 -0.002897 0.002674 0.005320 -0.000118 -0.003100 4C 1f+2 0.006249 -0.001192 0.007304 -0.002449 0.000534 0.003955 4C 1f-2 -0.000259 0.006908 -0.001409 -0.009351 -0.000702 -0.000134 4C 1f+3 -0.002854 -0.007533 0.002266 -0.003017 0.001847 -0.004600 4C 1f-3 -0.007811 0.015197 -0.009416 0.006817 0.002241 -0.007065 5C 1s 0.006199 0.004197 -0.014024 0.004021 -0.009618 0.019204 5C 2s 0.014655 0.008539 -0.031850 0.009600 -0.021918 0.044592 5C 3s -0.014095 -0.074902 0.096036 -0.033217 0.108006 -0.074848 5C 4s -0.047167 0.539360 -0.302342 -0.115066 -0.117693 0.244610 5C 5s -0.321401 1.156689 1.086884 -0.094269 -1.694279 -3.163510 5C 1pz 0.008297 -0.036368 0.018337 -0.022951 0.033565 -0.070067 5C 1px -0.044511 -0.021719 0.013868 0.078123 -0.033111 -0.016543 5C 1py 0.022776 0.000099 -0.044061 0.031262 -0.066713 0.037908 5C 2pz 0.122899 0.095445 -0.130024 -0.235904 0.082093 0.120555 5C 2px -0.180115 -0.099839 -0.033641 0.795351 0.033431 -0.003363 5C 2py -0.146861 -0.231434 0.041275 0.106282 -0.041715 -0.135527 5C 3pz 1.101173 2.497774 -3.172582 -0.202542 -1.757829 1.458162 5C 3px -3.152347 0.998106 -2.163228 3.679953 0.117444 1.156148 5C 3py -0.199489 -3.039686 5.824715 -0.136439 2.242514 -3.301365 5C 1dz2 0.004456 0.005312 0.017817 -0.001692 -0.012097 -0.010974 5C 1dxz -0.003718 0.004672 0.003723 0.010517 -0.007247 0.000121 5C 1dyz -0.010332 -0.007985 -0.004971 0.005465 0.008592 -0.011257 5C 1dx2y2 -0.006551 -0.002530 0.021863 0.009073 0.002188 -0.012358 5C 1dxy 0.005087 -0.000227 0.006901 -0.019149 -0.000618 -0.009915 5C 2dz2 0.007194 0.107726 -0.102770 -0.007458 0.095443 0.163049 5C 2dxz 0.043954 -0.069788 0.020491 0.040092 0.049539 -0.138876 5C 2dyz 0.194470 -0.124613 0.015701 0.023654 0.011865 0.294548 5C 2dx2y2 0.142328 0.304997 -0.270774 0.140041 -0.128809 0.156320 5C 2dxy -0.031697 0.127569 -0.146830 -0.028256 -0.045321 0.228189 5C 1f0 0.001477 -0.005643 0.011129 -0.000523 0.000416 -0.004855 5C 1f+1 -0.001126 -0.003752 0.014003 -0.003412 0.000931 0.000303 5C 1f-1 -0.000020 -0.003531 0.000597 0.002881 0.002198 0.000357 5C 1f+2 -0.006017 -0.002434 -0.005503 0.003005 -0.000905 0.002880 5C 1f-2 -0.007888 0.009166 -0.002855 -0.007309 -0.003270 -0.000721 5C 1f+3 -0.002485 -0.008209 0.001226 0.000347 0.008482 0.010643 5C 1f-3 -0.005867 0.012900 0.003125 0.008708 -0.013628 -0.005651 6C 1s -0.005907 0.003995 -0.014952 -0.001073 -0.019943 -0.009859 6C 2s -0.013870 0.008119 -0.034091 -0.003153 -0.045791 -0.023197 6C 3s 0.024425 -0.075857 0.101941 0.002932 0.129925 -0.013043 6C 4s -0.071181 0.508950 -0.292690 0.291719 -0.193582 -0.006545 6C 5s 0.030314 1.129278 1.169136 0.047222 0.494249 3.574031 6C 1pz 0.005267 0.043107 -0.022781 -0.008470 -0.061555 -0.036180 6C 1px -0.044499 -0.002769 -0.001458 0.080289 0.016997 -0.030876 6C 1py 0.020756 -0.003599 0.050616 0.030259 0.083338 -0.005503 6C 2pz 0.126106 -0.026397 0.096651 -0.286736 0.008471 0.121255 6C 2px -0.154816 -0.092510 0.160713 0.794536 -0.038767 -0.005423 6C 2py -0.182258 0.187616 -0.032225 0.179022 -0.046160 -0.100394 6C 3pz 1.273674 -2.158248 3.084605 -1.318719 2.388147 -0.145363 6C 3px -3.039388 -2.143679 2.666918 2.916250 0.492167 0.761261 6C 3py -0.402859 2.861722 -5.757489 1.444307 -3.839619 -1.060003 6C 1dz2 -0.005313 0.004354 0.018033 -0.001208 -0.004671 0.015100 6C 1dxz 0.003318 0.007346 0.002096 -0.009995 -0.006840 0.003741 6C 1dyz 0.011255 -0.005443 -0.005356 -0.005968 0.014847 0.003843 6C 1dx2y2 0.005350 0.000745 0.020069 -0.013430 0.009518 0.008721 6C 1dxy -0.004870 -0.005169 0.010432 0.017438 0.005086 0.007809 6C 2dz2 -0.011814 0.096116 -0.103831 0.069464 -0.018311 -0.163291 6C 2dxz -0.029242 -0.063710 0.025102 -0.043302 0.132747 0.070100 6C 2dyz -0.178615 -0.137767 -0.001950 -0.068244 -0.183569 -0.263056 6C 2dx2y2 -0.178603 0.297792 -0.287937 -0.005497 -0.212120 -0.009273 6C 2dxy 0.028908 0.132604 -0.143384 0.098748 -0.176642 -0.151063 6C 1f0 0.001243 0.006097 -0.011310 0.003668 -0.002394 -0.002839 6C 1f+1 -0.002037 0.003493 -0.014127 0.000137 0.000039 0.002657 6C 1f-1 -0.000176 0.002601 -0.000078 0.003883 -0.002470 0.001967 6C 1f+2 -0.006306 0.000847 0.005989 0.002005 0.001548 0.001298 6C 1f-2 -0.006832 -0.008504 0.001674 -0.010148 0.001479 -0.003570 6C 1f+3 -0.004237 0.007254 -0.000489 0.002020 -0.000984 0.014707 6C 1f-3 -0.003151 -0.015065 -0.001798 0.006647 0.007951 -0.013781 7C 1s -0.003100 -0.010442 0.010202 -0.009358 0.019064 0.010076 7C 2s -0.006819 -0.024079 0.022418 -0.021479 0.043737 0.023069 7C 3s 0.052363 0.081491 -0.112296 0.037496 -0.109265 -0.025853 7C 4s -0.551430 -0.383105 0.533047 0.045872 -0.136608 -0.073515 7C 5s 0.526616 0.932231 0.939571 1.450396 0.319920 -1.403851 7C 1pz -0.000893 -0.040638 0.036135 0.013413 0.086797 0.053544 7C 1px 0.041685 -0.004451 -0.002353 -0.099079 0.027166 -0.001933 7C 1py -0.035656 -0.006582 0.044843 -0.036939 0.003486 -0.038572 7C 2pz 0.035542 0.015285 -0.169138 0.325394 -0.019984 -0.074176 7C 2px 0.184694 0.072243 -0.054149 -0.894136 0.143768 -0.145859 7C 2py 0.033305 0.136826 -0.093142 -0.145510 0.081595 -0.164244 7C 3pz 1.099411 4.403657 -4.694244 3.744807 -3.212763 -0.318864 7C 3px -0.017316 1.112525 -1.369634 -4.215744 -0.752350 -1.235847 7C 3py 0.086225 2.521212 -3.815526 0.465237 -2.165083 -1.477223 7C 1dz2 -0.000633 -0.024126 0.004637 -0.020961 0.002854 -0.000591 7C 1dxz 0.000107 -0.012345 0.005102 0.017057 0.000256 0.005207 7C 1dyz -0.004689 0.006852 0.007667 -0.004759 0.013196 0.011106 7C 1dx2y2 -0.001031 -0.012024 -0.006495 0.003318 -0.015580 -0.004197 7C 1dxy -0.004545 -0.003682 0.000695 0.013550 -0.001117 0.004474 7C 2dz2 0.098031 0.194328 -0.309050 0.149554 -0.041974 -0.243381 7C 2dxz -0.066873 0.078283 -0.274095 0.080508 -0.196473 -0.142918 7C 2dyz 0.064371 0.030642 0.034854 0.100492 -0.321510 -0.198872 7C 2dx2y2 -0.138097 -0.024029 0.070623 -0.063680 0.063361 0.012021 7C 2dxy 0.015287 -0.026024 0.075622 0.095395 0.125427 -0.082656 7C 1f0 -0.003414 0.004647 0.007798 0.004284 0.002445 0.006129 7C 1f+1 -0.000545 0.003731 0.013939 -0.002641 0.011195 -0.001393 7C 1f-1 -0.001356 0.002075 -0.001972 0.006195 -0.001046 -0.002508 7C 1f+2 0.005772 0.002447 -0.007677 -0.000408 0.001427 0.004635 7C 1f-2 0.000208 -0.004937 -0.000202 -0.010745 0.000812 -0.000194 7C 1f+3 -0.004131 0.008038 -0.003401 -0.001129 -0.003416 -0.002781 7C 1f-3 -0.005770 -0.016180 0.009257 0.000675 -0.005193 -0.005432 8C 1s 0.000495 -0.002341 0.005014 -0.000493 0.004423 0.003887 8C 2s -0.000285 -0.006216 0.012806 -0.001757 0.012429 0.009289 8C 3s 0.078616 0.015492 -0.018502 0.014826 -0.005128 0.050464 8C 4s -0.578050 0.094595 -0.062176 -0.065931 -0.392870 -0.361356 8C 5s 1.007148 3.652698 -8.328352 1.097994 -4.173493 -3.123927 8C 1pz -0.021722 -0.039153 0.030338 -0.025817 0.051046 0.010258 8C 1px 0.031124 -0.015648 0.030229 0.026676 0.018969 0.019392 8C 1py 0.016979 0.018796 -0.045561 0.016519 -0.039225 0.001194 8C 2pz 0.058095 -0.310905 0.222737 -0.049966 0.345004 0.092905 8C 2px 0.274149 -0.071117 0.151994 0.035678 0.224112 0.096075 8C 2py -0.151253 0.038300 -0.216882 0.005652 -0.147804 -0.313227 8C 3pz -0.580673 -0.294052 1.735704 -0.086250 0.643736 0.945694 8C 3px 0.558989 -0.082875 0.772022 -1.024951 0.688121 0.331405 8C 3py -0.040159 1.014563 -1.493483 -0.097633 -1.073837 -0.509396 8C 1dz2 0.000748 -0.007635 0.001851 -0.000377 0.000945 -0.002645 8C 1dxz 0.000038 -0.003353 -0.000049 -0.000126 -0.000551 -0.002836 8C 1dyz 0.001719 0.003310 0.004277 -0.000602 0.004312 0.004793 8C 1dx2y2 0.006583 -0.004992 0.000068 0.001413 0.000855 -0.000349 8C 1dxy -0.002120 -0.001953 0.002093 -0.000169 0.002962 0.002892 8C 2dz2 0.076007 -0.137490 -0.308150 0.082289 0.089313 -0.314875 8C 2dxz 0.114873 -0.044723 -0.239974 0.166832 0.004845 -0.178521 8C 2dyz -0.050272 -0.000189 0.132102 0.092284 -0.107022 0.153050 8C 2dx2y2 -0.037964 -0.173056 0.106860 0.125978 0.282759 -0.018767 8C 2dxy 0.263772 0.023209 0.012152 -0.226094 0.034589 0.031515 8C 1f0 -0.003388 0.003623 -0.003652 -0.002835 -0.009801 -0.005980 8C 1f+1 0.000400 0.001715 0.003410 0.001216 -0.004873 0.005641 8C 1f-1 0.004246 0.003578 -0.009129 0.000891 0.006848 -0.002859 8C 1f+2 -0.000540 0.004250 -0.004668 -0.002785 -0.008891 -0.009690 8C 1f-2 -0.008317 0.000214 -0.006945 0.003876 -0.001407 -0.005735 8C 1f+3 0.007255 0.000660 -0.000534 -0.007420 0.005544 0.002329 8C 1f-3 0.005258 0.001263 -0.001364 -0.005900 0.000633 -0.005758 9C 1s 0.001408 0.003513 -0.003312 0.003230 -0.003316 -0.003041 9C 2s 0.004787 0.009019 -0.008671 0.008527 -0.009075 -0.007651 9C 3s -0.018574 -0.016556 0.017742 0.005062 -0.015873 -0.042143 9C 4s 0.041144 0.023674 0.144999 -0.125591 0.501062 0.447598 9C 5s -1.683574 -6.361637 5.790991 -3.932297 2.861018 1.911590 9C 1pz 0.016997 0.043141 -0.037564 0.020462 -0.049582 -0.004027 9C 1px -0.002417 0.003653 0.004905 -0.021636 0.035700 0.008521 9C 1py 0.020744 0.011771 -0.053709 0.016344 -0.030394 -0.032984 9C 2pz 0.027564 0.198164 -0.150742 0.124915 -0.243943 -0.198908 9C 2px 0.019557 -0.002889 0.110862 0.043140 0.271330 0.056043 9C 2py 0.063851 0.072536 -0.365546 0.176509 -0.305125 -0.375747 9C 3pz 0.223865 1.091347 -1.485123 0.431090 -1.065790 -0.791433 9C 3px -0.106782 -0.146247 -0.014397 1.289571 0.182195 0.091553 9C 3py 0.516965 1.582478 -0.764882 0.966129 -0.337050 0.122452 9C 1dz2 0.000351 0.000623 0.007206 -0.002811 0.001150 0.004489 9C 1dxz 0.002957 0.002165 0.003502 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0.001223 -0.000391 0.000384 -0.000650 0.000395 -0.001288 29O 1f+2 -0.000937 0.000194 -0.000415 -0.000242 0.000055 0.001541 29O 1f-2 -0.000371 0.000648 -0.001040 0.001671 -0.002315 -0.000398 29O 1f+3 0.000684 -0.000431 0.000693 -0.000444 0.000755 0.000216 29O 1f-3 0.000401 -0.000448 0.000769 -0.000843 -0.000209 -0.001554 30O 1s 0.002106 -0.000107 0.001133 -0.001618 0.008851 -0.000240 30O 2s 0.003281 -0.000117 0.001461 -0.003627 0.018533 -0.000991 30O 3s 0.024915 0.003814 0.018876 0.001147 0.020047 0.007015 30O 4s -0.185528 0.032345 -0.189714 -0.055798 -0.455208 -0.022323 30O 5s 0.034997 -1.592041 1.871495 1.341308 2.272443 -0.446076 30O 1pz -0.009756 -0.053767 -0.021805 -0.005733 0.057241 -0.013283 30O 1px -0.020017 0.000797 -0.018528 0.002251 0.042179 0.068222 30O 1py -0.008056 -0.000894 -0.085817 -0.031110 -0.030783 0.059211 30O 2pz -0.082624 -0.042973 -0.110177 0.017501 0.095826 0.011304 30O 2px -0.053309 -0.042159 -0.034981 0.076461 0.177336 0.156757 30O 2py 0.093645 -0.049204 -0.116595 -0.123410 -0.007198 0.052611 30O 3pz 0.975094 0.435594 0.189266 -0.880131 -0.605158 0.202083 30O 3px 0.213286 -0.842324 0.977463 0.293363 -0.249526 -0.861857 30O 3py -1.189837 -0.582557 0.547594 1.448572 0.160905 -0.268637 30O 1dz2 0.001433 -0.000619 0.000483 -0.000064 -0.001131 -0.001152 30O 1dxz -0.001067 -0.000050 -0.001836 0.007106 0.000435 -0.000668 30O 1dyz 0.000951 -0.001294 0.000065 0.003295 -0.001520 0.001898 30O 1dx2y2 -0.001507 0.002156 -0.001994 -0.001463 0.003386 -0.000760 30O 1dxy 0.002348 0.004164 -0.002625 -0.008652 0.000552 0.003262 30O 2dz2 0.024019 0.023440 -0.033978 -0.013434 0.011263 0.015924 30O 2dxz 0.017243 0.041677 -0.030071 0.002832 -0.012999 0.021176 30O 2dyz 0.015286 0.016947 -0.018534 -0.018103 -0.027394 0.033257 30O 2dx2y2 0.005952 0.014853 -0.021945 0.013146 0.004889 0.009767 30O 2dxy 0.022698 -0.014615 0.023763 0.010773 0.014170 -0.010705 30O 1f0 -0.001216 -0.002350 0.000939 0.002751 0.002636 -0.000035 30O 1f+1 0.000712 0.000368 -0.001623 -0.000334 0.002134 0.001493 30O 1f-1 -0.001434 0.000680 0.001000 0.000712 -0.000190 -0.000234 30O 1f+2 -0.000432 0.000412 0.001125 0.001781 0.000864 -0.001461 30O 1f-2 0.001562 0.001176 0.000132 0.000538 -0.002089 0.001156 30O 1f+3 0.000518 -0.001481 0.001320 -0.001679 0.000334 -0.002008 30O 1f-3 -0.000050 0.000313 -0.001590 -0.000104 -0.001049 0.000328 31O 1s -0.001952 -0.000674 0.001369 0.001239 0.008062 -0.004657 31O 2s -0.002931 -0.001275 0.002073 0.002908 0.017192 -0.009339 31O 3s -0.025782 0.002198 0.017075 -0.001691 0.014149 -0.016191 31O 4s 0.180751 0.031195 -0.168615 0.087859 -0.397172 0.270745 31O 5s 0.090861 -1.192283 1.584217 -1.947408 2.285286 -1.055250 31O 1pz -0.018850 0.054112 0.020358 -0.002040 -0.057323 0.021417 31O 1px -0.018364 -0.005338 0.020273 -0.001748 0.003696 0.074324 31O 1py -0.013246 0.008853 0.079058 -0.047930 0.061690 0.027619 31O 2pz -0.096963 0.031845 0.110761 -0.009652 -0.079427 0.052260 31O 2px -0.056214 0.013427 0.051718 0.077746 -0.062466 0.220109 31O 2py 0.075587 0.094099 0.092124 -0.137895 0.040854 0.037664 31O 3pz 1.043792 -0.141384 -0.303743 -0.855842 0.631861 -0.151313 31O 3px 0.138437 0.797118 -0.937852 0.655471 -0.255045 -0.700421 31O 3py -1.212999 0.075268 -0.318195 1.681069 -0.329133 -0.038354 31O 1dz2 -0.001368 -0.000684 0.000625 -0.000404 -0.000519 0.000987 31O 1dxz 0.001130 0.001416 -0.002964 -0.006430 0.000840 0.000581 31O 1dyz -0.000741 -0.000710 -0.000545 -0.003715 -0.002355 -0.000760 31O 1dx2y2 0.001355 0.002097 -0.001641 0.002255 0.003594 -0.001070 31O 1dxy -0.002727 0.001689 -0.001218 0.010192 -0.001781 -0.002118 31O 2dz2 -0.024554 0.016117 -0.031394 0.027775 0.002057 -0.016707 31O 2dxz -0.019689 0.039021 -0.031098 0.015582 -0.020186 -0.006244 31O 2dyz -0.016964 0.010746 -0.016349 0.021436 -0.045029 -0.009473 31O 2dx2y2 -0.005747 0.015599 -0.023478 -0.002689 -0.000369 -0.009893 31O 2dxy -0.021951 -0.015453 0.021756 -0.017726 0.016997 -0.001436 31O 1f0 -0.001430 0.001447 -0.000408 0.003322 -0.002327 0.001565 31O 1f+1 0.000715 -0.000143 0.001632 -0.000855 -0.001119 0.002169 31O 1f-1 -0.001306 -0.000996 -0.000896 0.000625 0.000021 -0.000425 31O 1f+2 -0.000337 -0.000959 -0.000804 0.001849 -0.001750 -0.000619 31O 1f-2 0.001700 -0.001152 0.000093 0.000282 0.002370 -0.000372 31O 1f+3 0.000351 0.001878 -0.001653 -0.000846 -0.001338 -0.001216 31O 1f-3 -0.000072 -0.000261 0.001608 -0.000515 0.000774 -0.000495 32O 1s -0.000066 0.000788 -0.000853 0.000129 -0.001025 -0.004023 32O 2s -0.000618 0.001382 -0.001932 0.000067 -0.002022 -0.008591 32O 3s 0.003670 0.006493 -0.000660 0.002760 -0.004364 -0.005586 32O 4s -0.086447 -0.067140 0.020910 -0.048127 0.073143 0.190054 32O 5s 0.112645 0.167383 -0.009319 0.094070 -0.214520 -0.454988 32O 1pz 0.000804 -0.000520 0.005167 0.009297 -0.005848 0.012357 32O 1px -0.039424 -0.002826 -0.005123 -0.003442 -0.000652 -0.005406 32O 1py -0.048271 -0.004150 -0.004360 -0.019870 0.007198 0.000349 32O 2pz 0.035960 0.022487 -0.001277 0.021462 -0.016212 0.028405 32O 2px -0.130822 -0.010878 -0.015150 -0.022887 -0.001130 0.026594 32O 2py -0.130672 -0.009287 -0.012943 -0.048263 -0.010570 -0.016661 32O 3pz 0.001036 0.003528 -0.158671 -0.179282 -0.049492 -0.188685 32O 3px -0.188762 0.058201 -0.132226 -0.212556 0.027500 -0.150748 32O 3py 0.951394 0.080215 0.144561 0.328274 0.023829 0.147693 32O 1dz2 -0.005033 -0.000282 -0.000698 -0.001314 -0.000956 0.001249 32O 1dxz -0.002210 0.000127 -0.000793 -0.002610 0.001829 -0.000110 32O 1dyz -0.000476 0.000301 0.000401 -0.000182 0.000183 0.002140 32O 1dx2y2 0.000952 0.000382 -0.000069 -0.001066 0.000860 0.000941 32O 1dxy 0.003000 0.000095 0.000906 0.001807 -0.001592 -0.001295 32O 2dz2 0.000973 -0.005893 0.003100 0.008872 -0.031754 -0.008187 32O 2dxz 0.011238 0.001272 0.012283 -0.001606 0.021876 0.009279 32O 2dyz 0.009381 0.005412 -0.006502 0.006595 0.012187 -0.006766 32O 2dx2y2 -0.051654 -0.011333 0.006673 -0.014886 0.007329 0.010055 32O 2dxy -0.033332 -0.002731 -0.002381 -0.008434 -0.016834 0.030437 32O 1f0 0.001323 0.000680 -0.000759 -0.000488 -0.000092 -0.001083 32O 1f+1 -0.000215 0.000059 -0.000398 -0.000253 -0.001199 0.000661 32O 1f-1 0.001170 0.000666 -0.000472 -0.000425 -0.001007 -0.000765 32O 1f+2 -0.000970 -0.000265 0.000341 -0.000431 0.000719 0.001393 32O 1f-2 -0.000268 -0.000995 0.001218 0.001182 0.001490 -0.001620 32O 1f+3 0.000633 0.000546 -0.000692 -0.000139 -0.000467 0.000601 32O 1f-3 0.000318 0.000720 -0.000960 -0.000538 -0.000615 -0.001340 33O 1s 0.001631 0.002051 -0.001395 0.001421 -0.001055 0.001341 33O 2s 0.004678 0.003974 -0.002610 0.003747 -0.002525 0.001473 33O 3s -0.020032 0.012769 -0.004318 -0.011469 0.005653 0.028519 33O 4s 0.051541 -0.181934 0.115041 -0.104976 0.027182 -0.231645 33O 5s -0.222966 1.241881 -1.844996 2.127295 -1.291994 0.753729 33O 1pz -0.046284 -0.075313 0.023378 -0.054442 0.048949 0.010298 33O 1px -0.009702 -0.007131 -0.027135 -0.031949 -0.024135 -0.045157 33O 1py 0.002698 0.052962 0.037543 -0.001236 0.050188 -0.010125 33O 2pz -0.093499 -0.125683 -0.035229 -0.179689 0.013276 -0.020873 33O 2px -0.011919 -0.028242 -0.004137 -0.150824 -0.021868 -0.096789 33O 2py -0.026506 0.132264 0.018074 -0.073394 0.127419 -0.060526 33O 3pz 0.636276 0.518985 -0.469959 2.441303 -0.160803 0.124082 33O 3px 0.025335 -0.423134 0.947111 -0.578065 0.698243 0.144588 33O 3py 0.203192 -0.518306 0.333844 0.749170 -0.708059 0.447785 33O 1dz2 -0.002661 -0.000198 -0.001739 -0.002133 -0.001573 0.000004 33O 1dxz 0.000874 0.001339 -0.002654 0.011369 0.001449 -0.000185 33O 1dyz 0.000442 0.001154 -0.000743 0.003136 0.000013 -0.001319 33O 1dx2y2 0.000650 0.000991 -0.000737 -0.002576 0.001841 -0.002716 33O 1dxy -0.000445 -0.001586 0.002001 0.002895 -0.005780 0.000526 33O 2dz2 -0.001369 0.038557 -0.035152 0.022033 -0.000564 -0.001681 33O 2dxz -0.024433 -0.009133 0.026181 -0.028812 0.039778 0.014169 33O 2dyz 0.024789 0.000254 -0.009122 0.030372 -0.040870 -0.024443 33O 2dx2y2 -0.005348 0.024101 -0.037729 0.018611 -0.004969 0.003103 33O 2dxy 0.008667 0.008716 0.014564 0.014908 0.010484 -0.000975 33O 1f0 0.000582 -0.001438 -0.000389 -0.000192 -0.000232 -0.001030 33O 1f+1 -0.000579 -0.002153 0.001965 -0.001983 -0.000831 0.000127 33O 1f-1 -0.000985 0.000236 0.000240 0.003736 -0.001648 0.001097 33O 1f+2 0.001538 -0.000643 -0.001266 0.000998 -0.001786 -0.000847 33O 1f-2 -0.000040 0.000641 -0.000092 -0.000017 0.001856 0.001870 33O 1f+3 0.000179 -0.000266 -0.001709 0.001947 -0.001152 0.000598 33O 1f-3 0.000917 0.001627 0.000324 0.000749 0.002216 0.000624 34O 1s -0.003366 -0.002045 0.001366 -0.000476 -0.006113 0.000414 34O 2s -0.007078 -0.004058 0.002418 -0.000644 -0.013077 0.002394 34O 3s -0.009931 -0.005979 0.011383 -0.010012 -0.012761 -0.019398 34O 4s 0.218786 0.157425 -0.173028 -0.007067 0.282067 0.083120 34O 5s -0.701429 -1.763042 2.017110 1.215809 0.380834 -0.399886 34O 1pz 0.060290 0.064986 0.040736 -0.004564 -0.019499 0.042620 34O 1px -0.059180 0.016409 -0.025790 0.011493 -0.050645 -0.036081 34O 1py -0.038198 0.012085 0.074974 0.006357 0.016390 0.022361 34O 2pz 0.170564 0.134661 0.109614 -0.067605 -0.033185 0.081277 34O 2px -0.077204 -0.028721 -0.000290 0.063472 -0.113096 -0.131624 34O 2py -0.212221 0.022810 0.138425 0.084372 -0.031070 0.095215 34O 3pz -1.028268 -0.118089 -0.687257 0.398248 0.077482 -0.018127 34O 3px -0.136126 -0.868580 1.009884 1.026399 0.883262 0.186500 34O 3py 1.172801 0.312654 -0.507393 -0.992853 0.215503 -0.417502 34O 1dz2 -0.001857 0.001163 -0.002033 0.002806 0.000557 -0.001504 34O 1dxz 0.002470 -0.000365 0.002941 -0.000096 0.001159 -0.001496 34O 1dyz -0.000145 0.000333 -0.001172 -0.003003 -0.002925 -0.002752 34O 1dx2y2 0.001039 0.003316 -0.002445 -0.007587 0.000258 -0.000949 34O 1dxy -0.003052 -0.002078 0.001899 0.001941 -0.001880 0.000262 34O 2dz2 0.028182 0.036905 -0.048201 0.002691 -0.018100 -0.020633 34O 2dxz 0.001990 -0.003324 -0.012727 -0.004854 0.017796 -0.017121 34O 2dyz 0.002790 0.005839 -0.005040 -0.010937 -0.028780 -0.020049 34O 2dx2y2 0.030937 -0.006506 0.006337 0.019801 0.028931 -0.017929 34O 2dxy -0.005562 0.012529 -0.032623 -0.009324 -0.027887 -0.003342 34O 1f0 -0.000006 -0.000116 0.000415 -0.001951 0.000004 0.000427 34O 1f+1 -0.000209 0.002492 -0.000213 -0.002486 -0.000784 0.001187 34O 1f-1 0.001426 -0.000014 -0.001122 0.000505 0.000778 -0.000468 34O 1f+2 0.001920 0.000776 -0.001728 -0.001340 -0.000620 0.000314 34O 1f-2 0.001412 -0.000264 -0.000885 -0.001852 -0.000413 -0.001502 34O 1f+3 0.000486 -0.000409 -0.000181 -0.000871 -0.000118 0.001497 34O 1f-3 -0.000337 -0.001209 0.002797 0.000088 -0.000278 0.001360 35O 1s 0.000685 0.000469 -0.002239 0.001750 -0.000435 -0.003097 35O 2s 0.000837 0.000493 -0.004160 0.003767 -0.000198 -0.007053 35O 3s 0.013206 0.009607 -0.011566 0.004317 -0.013778 -0.000709 35O 4s -0.154310 -0.114868 0.199445 0.024618 0.089408 0.150685 35O 5s 1.264737 1.358064 -2.232455 -1.256936 -1.227925 -0.985158 35O 1pz 0.022104 -0.049281 0.017548 0.029627 0.018647 0.010548 35O 1px -0.021548 -0.056570 0.008405 -0.035055 0.012336 0.018194 35O 1py -0.046070 0.030053 0.050846 -0.002583 0.050725 0.007062 35O 2pz 0.079710 -0.062466 0.011329 0.202102 -0.031636 0.055211 35O 2px 0.006961 -0.083681 -0.047245 -0.091132 -0.011490 0.019745 35O 2py -0.070779 0.098683 0.037850 0.049338 0.103597 -0.003506 35O 3pz -0.495764 0.004503 -0.133649 -1.626834 0.196227 -0.569541 35O 3px 0.337781 1.048251 -1.095658 -1.007015 -0.144667 -0.351696 35O 3py 0.558355 -0.110832 -0.185990 -1.130335 -0.233149 -0.077143 35O 1dz2 0.003205 0.002692 -0.003650 -0.006286 0.002517 -0.003248 35O 1dxz -0.000146 0.000254 0.000665 0.003318 0.003025 0.004179 35O 1dyz 0.001453 -0.000187 0.001196 -0.000557 -0.002102 -0.000151 35O 1dx2y2 -0.000493 -0.002510 0.001478 0.006294 -0.000359 -0.000094 35O 1dxy -0.005429 0.000632 -0.001445 0.006756 -0.003888 0.000458 35O 2dz2 0.009933 0.004172 -0.005038 0.003613 0.034271 -0.014267 35O 2dxz 0.005429 0.021958 -0.022307 0.004353 0.000351 -0.001215 35O 2dyz -0.007710 0.002199 -0.005884 -0.009117 -0.040069 -0.020238 35O 2dx2y2 0.015887 0.036297 -0.028704 -0.018773 0.014402 -0.003216 35O 2dxy 0.026746 0.021970 -0.041539 -0.001990 -0.017157 -0.014083 35O 1f0 -0.000896 -0.002332 0.001508 -0.000881 0.000068 0.000178 35O 1f+1 -0.000135 -0.001634 0.000403 0.001074 0.000368 -0.000940 35O 1f-1 0.001390 0.000274 -0.000895 -0.002322 -0.000924 -0.000402 35O 1f+2 -0.000768 -0.000956 -0.000674 0.002196 -0.000661 0.000163 35O 1f-2 0.000576 0.000987 -0.000351 -0.001318 -0.001791 -0.001260 35O 1f+3 0.000802 -0.001513 0.001202 0.000739 -0.000598 -0.001196 35O 1f-3 0.000029 0.000548 0.002299 0.002266 0.000831 0.001128 234 235 236 237 238 239 0.81977 0.82133 0.82626 0.82930 0.83951 0.86866 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000222 0.001596 0.002722 -0.006968 0.002258 -0.002523 0Cu 2s -0.004292 -0.006754 -0.011889 0.027772 -0.005250 0.007883 0Cu 3s -0.004360 0.009824 0.016132 -0.045789 0.021210 -0.020298 0Cu 4s 0.048302 0.046061 0.083424 -0.174370 0.008902 -0.035585 0Cu 5s -0.319459 -0.412667 -0.374616 1.630479 -0.532928 0.022065 0Cu 6s -0.236874 -0.042714 -0.214207 -0.823882 0.106879 -1.048577 0Cu 1pz 0.008201 -0.003947 0.006637 0.001487 -0.001832 0.000139 0Cu 1px -0.007350 -0.004381 -0.007016 -0.003788 0.002410 -0.009912 0Cu 1py -0.000518 -0.003390 -0.003329 -0.007119 0.011168 -0.005665 0Cu 2pz -0.022868 0.011278 -0.019135 -0.003737 0.005384 0.001047 0Cu 2px 0.022076 0.012754 0.020876 0.009640 -0.006911 0.029261 0Cu 2py 0.002250 0.009953 0.009990 0.020821 -0.032714 0.016570 0Cu 3pz -0.026011 0.007920 -0.012254 -0.007769 0.001861 -0.018469 0Cu 3px -0.001176 0.006292 0.004840 0.017940 -0.004011 0.007640 0Cu 3py -0.007646 0.004462 0.001650 0.008542 -0.014418 0.006283 0Cu 1dz2 -0.006803 -0.049205 0.036663 -0.006415 0.017486 -0.012158 0Cu 1dxz 0.049372 0.035780 -0.020375 -0.012226 -0.004439 -0.033155 0Cu 1dyz 0.001763 0.005391 -0.012900 0.006946 0.021310 -0.005104 0Cu 1dx2y2 0.027837 0.008063 0.015538 -0.003297 -0.025276 -0.030842 0Cu 1dxy 0.006068 0.002651 0.019380 -0.009231 -0.061985 0.019496 0Cu 2dz2 -0.016512 -0.037515 0.033715 -0.000243 0.007587 -0.007882 0Cu 2dxz 0.056192 0.031013 -0.009910 -0.004819 -0.006607 -0.028182 0Cu 2dyz 0.007655 0.012545 -0.010355 0.005863 0.011423 -0.013765 0Cu 2dx2y2 0.029734 0.002165 0.008044 -0.010414 -0.014807 -0.035955 0Cu 2dxy 0.004785 0.005429 0.011869 -0.016126 -0.048332 0.017114 0Cu 3dz2 0.092675 0.125665 -0.181797 0.021816 -0.011830 0.069109 0Cu 3dxz -0.312626 -0.149540 -0.015222 0.037509 0.030640 0.115160 0Cu 3dyz -0.062342 -0.111755 0.033816 -0.006200 -0.007866 0.150231 0Cu 3dx2y2 -0.143070 0.026021 0.028682 0.024317 0.057169 0.189385 0Cu 3dxy -0.035383 -0.030396 -0.017642 0.084855 0.206215 -0.049599 0Cu 4pz 0.885186 0.058583 0.269633 0.107348 -0.203985 0.564650 0Cu 4px -0.025293 -0.136904 -0.401968 -0.367052 0.182007 -0.093421 0Cu 4py -0.050553 -0.223895 -0.090604 -0.314594 0.226784 -0.417918 0Cu 4dz2 -0.318790 0.934900 -0.604860 -0.324771 0.682337 -0.701181 0Cu 4dxz 0.094855 -0.186298 0.829239 -0.306801 -0.262999 0.578646 0Cu 4dyz -0.104445 1.925011 -1.649225 0.219880 -0.052586 -0.807351 0Cu 4dx2y2 1.058983 -0.007851 -1.027099 0.218515 0.212006 0.323399 0Cu 4dxy 0.957511 0.185171 -0.790416 0.139028 0.821689 -0.638120 0Cu 1f0 -0.000507 0.001068 -0.001058 -0.000405 0.000122 -0.001345 0Cu 1f+1 -0.000491 0.000639 -0.000350 0.000074 0.000141 -0.000688 0Cu 1f-1 0.000586 0.000491 -0.000277 0.000135 0.000202 0.000259 0Cu 1f+2 -0.000362 0.000042 -0.000002 0.000950 0.000767 0.000095 0Cu 1f-2 -0.000242 -0.001850 0.001322 -0.000009 -0.000101 0.000133 0Cu 1f+3 0.000033 0.000242 -0.000137 0.001169 0.000762 0.000280 0Cu 1f-3 -0.000799 0.001589 -0.000532 0.000230 -0.001108 0.000199 1Cu 1s -0.000453 0.000993 0.000502 0.007624 0.002128 0.002548 1Cu 2s 0.005335 -0.004122 -0.002298 -0.030579 -0.004748 -0.007958 1Cu 3s 0.003040 0.006256 0.002810 0.049787 0.020319 0.020511 1Cu 4s -0.055927 0.028140 0.018459 0.194015 0.005932 0.035876 1Cu 5s 0.342762 -0.275205 0.177158 -1.689687 -0.527668 -0.044692 1Cu 6s 0.269472 -0.069629 -0.385017 0.725041 0.053309 1.051495 1Cu 1pz 0.008057 0.004740 -0.006433 0.000382 0.001613 0.000559 1Cu 1px -0.008607 0.004062 0.006076 -0.001167 -0.002135 -0.009828 1Cu 1py -0.001113 0.004466 0.005381 -0.005425 -0.010911 -0.005861 1Cu 2pz -0.022494 -0.013539 0.018464 -0.000602 -0.004784 -0.000244 1Cu 2px 0.025721 -0.011673 -0.017641 0.001979 0.006144 0.028985 1Cu 2py 0.003989 -0.012918 -0.015895 0.015816 0.031915 0.017136 1Cu 3pz -0.025086 -0.010066 0.012166 -0.005134 -0.001202 -0.018242 1Cu 3px 0.000831 -0.007572 -0.008782 0.014602 0.003313 0.007847 1Cu 3py -0.006771 -0.008186 -0.005172 0.006755 0.014578 0.006673 1Cu 1dz2 0.002543 -0.047795 0.032226 0.013419 0.018576 0.014402 1Cu 1dxz -0.054603 0.028782 -0.028840 0.008720 -0.003545 0.034057 1Cu 1dyz 0.000873 0.006440 -0.009328 -0.010158 0.021164 0.005271 1Cu 1dx2y2 -0.036778 0.006588 0.009569 0.009378 -0.023354 0.031956 1Cu 1dxy -0.005603 -0.002637 0.014632 0.013856 -0.062890 -0.019227 1Cu 2dz2 0.010769 -0.034911 0.031765 0.007848 0.008596 0.009863 1Cu 2dxz -0.061429 0.023562 -0.016826 0.004113 -0.005537 0.028916 1Cu 2dyz -0.007142 0.012515 -0.009429 -0.007764 0.011438 0.013436 1Cu 2dx2y2 -0.036566 0.000029 0.000308 0.013236 -0.013312 0.036966 1Cu 2dxy -0.004832 -0.001436 0.004810 0.018506 -0.049576 -0.016905 1Cu 3dz2 -0.055480 0.116352 -0.158966 -0.068581 -0.015865 -0.077973 1Cu 3dxz 0.340114 -0.107788 0.028215 -0.050875 0.024889 -0.118503 1Cu 3dyz 0.073519 -0.100683 0.054818 0.007554 -0.008058 -0.146156 1Cu 3dx2y2 0.165019 0.034091 0.054836 -0.015674 0.050601 -0.194465 1Cu 3dxy 0.036031 0.010714 0.024593 -0.084190 0.212642 0.048629 1Cu 4pz 0.866802 0.049666 -0.217875 0.043575 0.191047 0.557251 1Cu 4px -0.099043 0.157707 0.441271 -0.211378 -0.173697 -0.100916 1Cu 4py -0.102898 0.315735 0.182652 -0.234100 -0.230184 -0.431931 1Cu 4dz2 0.323474 0.968940 -0.582977 0.226857 0.679184 0.634985 1Cu 4dxz -0.124617 -0.241953 0.745726 0.509678 -0.232257 -0.568592 1Cu 4dyz 0.020108 2.023435 -1.318776 -0.557943 -0.029833 0.642538 1Cu 4dx2y2 -0.913395 -0.047923 -1.073168 -0.571159 0.173303 -0.327462 1Cu 4dxy -0.868691 0.095112 -0.806434 -0.386036 0.828394 0.587324 1Cu 1f0 -0.000396 -0.001053 0.001049 -0.000197 -0.000132 -0.001280 1Cu 1f+1 -0.000434 -0.000641 0.000350 0.000088 -0.000135 -0.000711 1Cu 1f-1 0.000659 -0.000378 0.000215 0.000197 -0.000212 0.000307 1Cu 1f+2 -0.000267 -0.000132 -0.000359 0.000904 -0.000806 0.000112 1Cu 1f-2 -0.000476 0.001858 -0.001169 -0.000224 0.000082 0.000007 1Cu 1f+3 0.000095 -0.000301 -0.000264 0.001139 -0.000838 0.000269 1Cu 1f-3 -0.000651 -0.001776 0.000306 0.000242 0.001151 0.000281 2C 1s -0.004173 0.000404 -0.005182 0.000232 -0.000030 -0.000033 2C 2s -0.009681 -0.000866 -0.013843 0.000304 -0.000980 -0.000896 2C 3s -0.068855 0.022606 0.048939 0.025031 0.066840 0.028554 2C 4s 0.561644 -0.362060 -0.067516 -0.191557 -0.556232 -0.119315 2C 5s 3.458928 0.821971 5.050407 -0.200694 1.447370 -0.608636 2C 1pz 0.006219 -0.014165 0.015977 0.016928 0.023382 0.000374 2C 1px 0.006039 0.004325 0.018794 -0.041994 -0.056944 -0.011185 2C 1py 0.021866 0.002464 0.044211 -0.018050 0.007095 0.040095 2C 2pz 0.374099 -0.010965 -0.024172 0.002503 0.009877 -0.125977 2C 2px 0.063940 -0.147219 0.161745 -0.199722 -0.204275 -0.042358 2C 2py 0.172084 -0.025815 0.300813 -0.140218 -0.103534 0.165427 2C 3pz 0.800147 0.222910 1.130148 0.170722 0.282801 -0.177382 2C 3px -0.178275 -0.237376 0.690531 -0.800337 -0.166777 -0.520958 2C 3py 0.994134 -0.160450 0.587510 -0.207783 0.041860 0.161629 2C 1dz2 -0.000718 0.004469 0.004572 0.000211 0.000164 -0.001959 2C 1dxz 0.001097 0.000598 0.002201 -0.001143 0.001937 -0.000870 2C 1dyz 0.006303 -0.001124 -0.001132 -0.000994 -0.002809 0.000012 2C 1dx2y2 -0.004331 0.002220 0.003895 0.000741 0.001160 -0.001290 2C 1dxy 0.002097 0.000765 0.001059 -0.000250 0.001696 -0.001211 2C 2dz2 -0.100456 -0.074929 0.094041 0.075991 0.079236 0.178078 2C 2dxz -0.065700 0.003465 0.084487 -0.230618 -0.093083 0.098504 2C 2dyz 0.179710 0.044737 0.083817 -0.102236 -0.007470 -0.177133 2C 2dx2y2 -0.267133 -0.028977 0.153139 -0.187673 -0.252289 -0.167176 2C 2dxy -0.123689 0.115235 -0.168226 0.186864 0.245328 -0.131663 2C 1f0 0.004649 -0.005600 0.004217 -0.008384 -0.014386 0.002957 2C 1f+1 -0.000323 0.000159 -0.005161 0.005948 0.010697 -0.002978 2C 1f-1 0.012630 0.004471 -0.000171 -0.001162 0.001230 0.003708 2C 1f+2 -0.008220 -0.005950 -0.007376 0.002109 0.004057 0.010404 2C 1f-2 0.002667 -0.004620 0.002431 -0.003181 -0.004906 0.006358 2C 1f+3 -0.001395 -0.002606 0.006390 -0.003377 0.000567 0.003033 2C 1f-3 0.005374 0.004925 0.001568 0.000314 -0.005882 -0.011249 3C 1s -0.004492 -0.003842 0.000721 -0.000888 -0.002146 -0.000065 3C 2s -0.011989 -0.009965 0.000090 -0.002123 -0.007025 -0.003006 3C 3s -0.031149 0.054047 0.037528 -0.012223 0.070108 0.162552 3C 4s 0.534206 -0.173663 -0.517024 0.014348 -0.316557 -1.039462 3C 5s 3.577134 3.812211 -0.352916 1.358087 3.598117 -1.019444 3C 1pz 0.061019 0.006518 0.005833 0.013765 0.033151 0.022767 3C 1px 0.008931 0.057006 -0.036639 -0.023927 0.014876 0.101486 3C 1py -0.020701 -0.013142 0.026040 0.002554 -0.040052 0.010715 3C 2pz 0.515845 -0.009129 -0.023424 0.092102 0.237768 0.009414 3C 2px 0.152619 0.271299 -0.133862 -0.136972 -0.156129 0.205927 3C 2py -0.198188 -0.005855 0.144270 -0.082357 -0.011282 0.396216 3C 3pz 0.361302 0.074146 -0.415127 0.551692 0.556626 0.099596 3C 3px 0.127943 0.579123 -0.055770 -0.838481 -0.101175 0.069481 3C 3py -1.064114 -0.893026 0.161148 -0.438271 -0.878171 0.707771 3C 1dz2 -0.002853 -0.002673 -0.005338 -0.000478 -0.003194 -0.000201 3C 1dxz 0.000396 -0.002528 -0.001742 0.000533 -0.001412 -0.002818 3C 1dyz -0.000988 0.001563 0.003696 -0.001106 0.000455 0.003492 3C 1dx2y2 -0.003251 -0.001826 -0.001961 -0.001385 -0.001457 0.002203 3C 1dxy -0.002216 0.000533 -0.001488 0.000461 0.000860 0.001449 3C 2dz2 -0.265379 0.123946 -0.049462 -0.062325 -0.190407 0.274997 3C 2dxz 0.017790 -0.274444 0.061503 0.187537 0.152881 -0.136297 3C 2dyz 0.172913 -0.059660 -0.058436 -0.146057 -0.010000 0.085335 3C 2dx2y2 -0.352777 -0.107342 0.132248 -0.004726 -0.077982 -0.404369 3C 2dxy 0.000297 -0.163826 0.074480 0.282192 -0.037101 -0.161747 3C 1f0 -0.012214 -0.006090 0.006241 0.002579 0.001127 -0.012613 3C 1f+1 -0.008633 0.005208 0.002106 -0.001024 -0.007020 -0.009083 3C 1f-1 0.005097 -0.002017 -0.007252 -0.003695 -0.007751 -0.001963 3C 1f+2 -0.014923 0.000722 0.002836 -0.001599 -0.001001 0.003274 3C 1f-2 0.002345 -0.005295 -0.003663 -0.000563 0.000776 0.003387 3C 1f+3 0.008135 -0.013893 0.004627 0.006610 0.005798 -0.023455 3C 1f-3 0.002730 -0.006838 0.004471 0.001140 -0.001712 -0.007176 4C 1s 0.014178 0.000655 0.002387 -0.004654 -0.003609 0.000490 4C 2s 0.033204 0.001455 0.005296 -0.010959 -0.007984 0.001611 4C 3s 0.008502 0.021109 -0.123987 -0.004563 0.000726 -0.054208 4C 4s -0.198395 -0.265646 1.142193 0.294116 0.218851 0.593642 4C 5s -3.501207 -3.126581 0.266878 0.508957 -1.424762 0.328185 4C 1pz -0.025067 0.041381 0.015425 -0.002702 -0.013554 -0.039051 4C 1px 0.013115 -0.061649 0.031333 0.088862 0.063915 0.037886 4C 1py -0.042104 -0.047415 -0.034015 0.005603 -0.010950 0.012494 4C 2pz 0.018666 -0.033984 0.221248 -0.097827 0.196469 -0.080591 4C 2px 0.091968 -0.046795 0.123924 0.372842 -0.383090 0.493907 4C 2py 0.103360 -0.017995 0.191104 0.080784 0.039173 0.112481 4C 3pz 1.534609 -2.635391 3.241486 -0.716202 -0.256158 -0.341927 4C 3px 1.606886 0.594934 -0.277479 1.340919 -1.332322 0.808207 4C 3py 0.856012 -0.395224 2.974039 0.253435 -0.200243 -0.665845 4C 1dz2 0.014786 0.005173 0.001046 -0.001370 0.003417 -0.006263 4C 1dxz 0.010202 0.006007 -0.000487 -0.000070 -0.010008 -0.000296 4C 1dyz 0.006939 0.002692 0.008189 -0.004046 -0.000538 0.002991 4C 1dx2y2 0.005991 0.000661 0.001545 0.001107 0.002690 0.002400 4C 1dxy 0.005615 0.005299 -0.000403 0.005001 -0.001788 0.002762 4C 2dz2 -0.125384 -0.186148 -0.391139 0.031378 0.115482 -0.025144 4C 2dxz -0.037590 -0.115996 -0.149165 -0.033875 -0.218119 0.197753 4C 2dyz -0.333838 -0.000146 0.116391 0.004418 0.063271 -0.007813 4C 2dx2y2 -0.058293 -0.174047 0.139970 -0.117827 -0.200622 0.101922 4C 2dxy -0.157652 -0.002612 -0.051974 0.262966 0.101417 0.054608 4C 1f0 0.010145 0.006704 -0.012347 0.002719 0.001772 -0.005832 4C 1f+1 0.016710 0.004150 -0.011536 -0.005152 -0.003781 -0.006323 4C 1f-1 0.006313 -0.000363 -0.003924 -0.004897 -0.000838 -0.006787 4C 1f+2 -0.007739 -0.005505 0.011109 -0.000139 0.007117 -0.004532 4C 1f-2 0.000553 -0.006318 -0.000381 0.002313 -0.004561 0.005348 4C 1f+3 0.004627 0.001840 0.002950 0.000999 0.011144 -0.010385 4C 1f-3 0.007110 0.000575 -0.018311 -0.007203 0.007859 -0.007724 5C 1s 0.016003 -0.001959 -0.008033 0.003579 0.005985 -0.010655 5C 2s 0.036091 -0.004679 -0.018708 0.008793 0.013976 -0.024989 5C 3s -0.044916 -0.096277 0.043528 0.000737 -0.099967 -0.133322 5C 4s -0.145894 1.134072 0.000566 -0.238486 0.611667 1.926476 5C 5s -1.272209 0.999896 -2.736570 -1.562195 -0.043864 2.622812 5C 1pz 0.035783 -0.010561 -0.029775 -0.051339 -0.029777 -0.011356 5C 1px 0.009589 -0.029664 0.032153 0.087940 -0.070013 -0.003588 5C 1py 0.082532 -0.029064 -0.059193 0.009449 0.022494 0.018193 5C 2pz 0.048111 0.083504 0.130839 -0.171195 0.088452 0.093054 5C 2px 0.191580 0.416469 -0.312073 0.571486 -0.044882 0.666543 5C 2py -0.051337 -0.183925 -0.034162 0.126710 -0.181983 -0.265894 5C 3pz 1.532176 2.191916 -0.581903 -0.568292 1.231441 -1.488465 5C 3px 1.749953 1.767645 -1.982167 2.277025 2.058280 1.007574 5C 3py -2.232380 -2.234815 3.259948 0.339836 -1.787877 1.739098 5C 1dz2 0.002243 -0.002087 -0.001619 -0.006242 -0.004565 -0.008633 5C 1dxz 0.010294 -0.001266 -0.004111 0.005008 0.003138 -0.006657 5C 1dyz -0.011798 -0.001498 -0.003105 0.002010 -0.005354 0.002279 5C 1dx2y2 -0.004819 0.007646 -0.003509 -0.000214 0.001059 0.015133 5C 1dxy -0.007829 -0.006073 0.005214 -0.006891 -0.002598 -0.004236 5C 2dz2 0.081804 0.123771 0.215763 -0.069072 -0.019910 -0.067505 5C 2dxz -0.090619 -0.195647 0.122468 0.281425 0.115952 -0.108152 5C 2dyz 0.255627 -0.106374 -0.158867 0.091173 -0.115158 -0.308571 5C 2dx2y2 0.263749 0.279615 0.082447 0.119574 0.156288 0.173590 5C 2dxy 0.179500 -0.178545 0.147996 0.087679 0.176619 -0.217918 5C 1f0 0.002914 0.001638 -0.005576 0.000008 -0.004857 -0.000848 5C 1f+1 0.003181 -0.020203 0.003931 -0.001141 -0.003082 -0.021113 5C 1f-1 -0.007733 -0.000734 -0.002251 0.004489 -0.002033 0.000573 5C 1f+2 -0.003176 0.001274 0.007457 0.001665 0.002724 0.007014 5C 1f-2 -0.007045 0.005681 0.005506 -0.011239 0.008448 0.011621 5C 1f+3 -0.000490 -0.011458 0.002706 -0.002629 -0.012239 -0.020375 5C 1f-3 0.002792 0.016053 -0.004817 -0.005094 0.003389 0.028964 6C 1s -0.013431 -0.001859 -0.007538 -0.006771 0.006638 0.010411 6C 2s -0.030143 -0.004312 -0.017254 -0.016229 0.015550 0.024385 6C 3s 0.038257 -0.088325 0.042358 0.010717 -0.100024 0.138560 6C 4s 0.041122 1.069137 -0.057622 0.303393 0.574209 -1.964536 6C 5s 1.555446 0.737175 -3.020950 0.740704 -0.154933 -2.764108 6C 1pz 0.034020 0.023433 0.048349 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30O 1f-3 -0.002308 0.001145 0.001303 -0.001325 0.001138 0.002256 31O 1s 0.001252 0.006642 -0.006261 -0.005218 0.005296 -0.006036 31O 2s 0.003210 0.014598 -0.014436 -0.008211 0.010697 -0.011507 31O 3s -0.004529 0.007440 0.011939 -0.060825 0.026141 -0.045115 31O 4s -0.022997 -0.264613 0.126038 0.596392 -0.313724 0.444500 31O 5s 0.474805 0.228724 0.240378 -2.536167 0.087044 -1.042669 31O 1pz -0.016411 -0.024378 -0.020792 -0.005387 -0.000255 -0.003137 31O 1px 0.034819 -0.041221 0.044879 0.030844 -0.032156 0.038342 31O 1py 0.030059 -0.003958 -0.030250 -0.006062 -0.006467 0.005160 31O 2pz -0.004837 -0.094719 -0.100519 -0.084365 -0.012485 0.027786 31O 2px 0.073072 -0.128288 0.152491 0.119774 -0.077544 0.101322 31O 2py 0.029213 -0.020447 -0.125620 0.034918 0.012206 -0.016933 31O 3pz -0.300468 0.507068 0.530257 -0.009607 -0.499379 0.088743 31O 3px -0.207359 0.893021 -0.906937 0.400294 0.937996 -0.872627 31O 3py -0.080447 0.486730 0.481058 0.711563 0.158480 -0.463224 31O 1dz2 -0.001460 -0.006588 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0.000030 -0.000368 -0.000453 31O 1f-3 -0.002158 -0.001104 -0.001087 -0.001765 -0.001122 0.002207 32O 1s 0.000867 0.001203 0.000684 0.007748 -0.001684 0.001652 32O 2s 0.002233 0.001849 -0.000287 0.014382 -0.002789 0.004070 32O 3s -0.004248 0.013637 0.032657 0.051903 -0.015143 -0.008308 32O 4s 0.033349 -0.121017 -0.197155 -0.583875 0.114179 -0.018302 32O 5s -0.147657 0.373052 0.653350 1.465593 -0.106865 0.025906 32O 1pz -0.015397 -0.010570 -0.001029 0.012083 0.003438 -0.015281 32O 1px -0.000326 0.000913 0.015951 -0.014200 -0.003332 -0.013477 32O 1py 0.024334 0.009897 0.014750 -0.009743 0.000391 -0.009159 32O 2pz -0.020745 0.029953 -0.022683 0.044361 0.002323 -0.008213 32O 2px 0.020825 -0.003683 -0.013751 -0.101143 0.046911 -0.025548 32O 2py 0.078525 0.052803 0.044951 -0.002445 -0.073250 -0.028043 32O 3pz -0.125938 -0.118154 0.000334 -0.205674 -0.067401 -0.023404 32O 3px 0.116613 0.115832 0.320516 0.251696 -0.307811 -0.064192 32O 3py -0.524481 -0.233008 -0.144908 0.240990 0.412363 0.186899 32O 1dz2 0.001245 -0.000449 0.000448 -0.001907 -0.001417 -0.002255 32O 1dxz 0.003015 0.001714 0.000154 -0.002024 -0.001586 0.001957 32O 1dyz 0.000607 0.000662 -0.000975 0.000010 0.001181 0.000412 32O 1dx2y2 0.000346 -0.000125 -0.001514 -0.000433 0.001640 0.002455 32O 1dxy -0.001448 0.001676 -0.001315 0.001542 0.000544 -0.000847 32O 2dz2 0.020964 -0.015281 0.017819 -0.000579 -0.003477 -0.023675 32O 2dxz -0.020043 0.049279 -0.021185 0.019954 -0.028249 0.028236 32O 2dyz -0.014799 0.010195 -0.011424 -0.000536 0.015407 0.019139 32O 2dx2y2 0.007592 0.010612 -0.028319 -0.028820 0.035939 0.011474 32O 2dxy 0.028028 0.016365 0.003726 -0.000021 -0.050826 -0.015720 32O 1f0 -0.000048 0.000677 0.000200 0.000399 -0.000692 0.000795 32O 1f+1 0.001247 -0.000865 0.000368 -0.000846 0.001326 -0.001084 32O 1f-1 0.000272 0.000177 -0.000145 0.000114 0.001115 0.000316 32O 1f+2 -0.000957 0.000790 -0.000611 0.000045 0.000137 0.000100 32O 1f-2 -0.001549 0.000316 0.000633 0.000911 -0.000655 0.000971 32O 1f+3 0.000268 -0.000402 0.000735 0.000251 -0.000202 -0.000702 32O 1f-3 0.000717 0.000732 -0.000372 -0.000342 0.000787 -0.000225 33O 1s -0.005032 0.009021 -0.002908 -0.004400 -0.014684 0.001027 33O 2s -0.009990 0.019248 -0.006476 -0.006549 -0.032248 0.004076 33O 3s -0.018737 0.019984 0.005106 -0.059651 -0.008998 -0.028519 33O 4s 0.306893 -0.483904 0.128718 0.526668 0.625296 0.120091 33O 5s -0.919872 1.738090 -1.547262 -2.228933 -1.730968 -0.663060 33O 1pz -0.034748 -0.001886 0.032705 -0.005861 0.034077 -0.010397 33O 1px 0.067294 0.051254 -0.008577 0.006926 0.018540 0.025504 33O 1py 0.041159 -0.024189 0.008813 0.012845 -0.002747 -0.034878 33O 2pz -0.061891 0.080346 0.054331 -0.078747 0.046736 -0.076005 33O 2px 0.190143 0.058280 0.072300 0.061613 0.174821 0.077022 33O 2py 0.134398 -0.079948 0.004343 -0.027357 -0.025044 -0.112962 33O 3pz -0.177479 -0.111702 -1.073098 -0.283890 -0.538112 -0.076922 33O 3px -0.539991 -0.621101 0.377163 0.293306 -0.101055 0.270663 33O 3py -0.452122 0.299815 0.137582 0.318875 -0.016317 0.478423 33O 1dz2 0.001020 0.000513 0.004455 0.006109 -0.000602 -0.000050 33O 1dxz -0.000784 0.000185 -0.004939 -0.004957 -0.004823 -0.002114 33O 1dyz 0.003049 -0.001009 -0.004038 -0.001998 0.001361 0.001558 33O 1dx2y2 0.000235 -0.000890 -0.001344 -0.000006 0.002194 0.000559 33O 1dxy 0.000358 0.002690 0.003074 0.002798 -0.001793 0.000290 33O 2dz2 0.028141 -0.035666 -0.015368 -0.010953 -0.015557 -0.012627 33O 2dxz 0.007891 -0.025891 0.018745 -0.002553 0.003997 0.008417 33O 2dyz 0.009733 0.013036 -0.019256 0.003411 0.020629 0.017886 33O 2dx2y2 0.025556 -0.019649 -0.030183 -0.008698 -0.033589 -0.005975 33O 2dxy 0.006012 0.013527 -0.007808 0.017723 0.015099 0.007106 33O 1f0 0.000300 -0.000224 -0.000659 0.000276 0.000696 0.000530 33O 1f+1 -0.001369 -0.000524 0.003620 0.002382 0.001431 0.001071 33O 1f-1 -0.000510 0.001821 -0.000197 -0.001350 -0.000043 0.000487 33O 1f+2 -0.001738 0.000828 -0.001844 0.000513 -0.002275 -0.000550 33O 1f-2 -0.000690 -0.001738 -0.001050 -0.001733 0.000515 0.000310 33O 1f+3 -0.001499 -0.000023 0.000198 0.000477 -0.001368 -0.000198 33O 1f-3 0.001607 -0.001348 -0.000733 -0.000657 0.001405 0.000595 34O 1s 0.001591 -0.004872 0.005878 0.005103 -0.012859 0.011703 34O 2s 0.004153 -0.011287 0.012887 0.008466 -0.026721 0.025850 34O 3s -0.011903 0.013897 0.005915 0.054543 -0.037445 -0.001168 34O 4s -0.013080 0.188027 -0.293900 -0.535150 0.709583 -0.584780 34O 5s 0.756519 -1.888077 1.497059 2.225712 -2.439884 3.460118 34O 1pz -0.025144 -0.027625 -0.033703 0.011980 0.043154 -0.037351 34O 1px -0.040983 0.037181 -0.063006 0.008728 0.023402 -0.021260 34O 1py 0.012643 -0.028714 -0.022089 0.018248 -0.028962 0.063616 34O 2pz -0.033906 -0.069287 -0.123252 0.034361 0.112380 -0.163220 34O 2px -0.030000 -0.062921 -0.054909 0.088127 -0.055386 0.123589 34O 2py 0.017469 -0.088966 -0.133148 -0.003074 -0.046987 0.153329 34O 3pz 0.105248 0.185706 0.605115 -0.333430 -0.113311 0.696809 34O 3px 0.659044 -1.421466 0.919730 0.567808 -0.247570 1.772830 34O 3py -0.393571 0.590599 0.816058 -0.255734 0.314083 -1.129978 34O 1dz2 -0.000152 -0.004052 0.002929 0.003077 -0.000008 0.006802 34O 1dxz -0.001170 -0.000427 -0.006130 0.004122 -0.003291 0.000053 34O 1dyz -0.002159 0.001258 0.000641 -0.001668 0.002480 0.000451 34O 1dx2y2 -0.002253 0.007078 -0.002793 -0.002393 -0.000273 -0.011987 34O 1dxy 0.003435 -0.002174 -0.005759 0.005675 -0.004783 0.002961 34O 2dz2 -0.026799 0.067315 0.019129 0.003341 0.004303 -0.026259 34O 2dxz 0.012996 0.008189 0.004964 0.006010 0.001751 0.000173 34O 2dyz -0.026564 -0.001893 -0.018271 0.011446 0.000049 0.002654 34O 2dx2y2 0.011578 -0.019103 0.043323 0.010386 -0.016794 0.062707 34O 2dxy -0.020114 0.005069 -0.006644 -0.006337 0.011588 -0.029377 34O 1f0 -0.000524 -0.000345 -0.001936 -0.000639 0.000068 -0.000565 34O 1f+1 -0.001303 0.002636 -0.002352 -0.000008 0.001151 -0.004112 34O 1f-1 0.000823 -0.000922 0.000528 -0.000315 -0.000637 0.000305 34O 1f+2 0.001371 0.000164 0.001794 -0.002622 0.002407 -0.002576 34O 1f-2 -0.000744 -0.000152 -0.001571 -0.000454 -0.000705 0.000831 34O 1f+3 -0.000348 0.001669 -0.002052 0.000388 0.000932 -0.003497 34O 1f-3 0.001061 -0.001786 -0.001094 0.001895 -0.003391 -0.000807 35O 1s -0.000198 -0.012213 0.004831 0.003801 0.006784 -0.003005 35O 2s 0.000301 -0.025945 0.010546 0.004874 0.014979 -0.006998 35O 3s -0.007959 -0.024732 0.014053 0.068079 0.001491 0.000547 35O 4s 0.047027 0.542733 -0.205277 -0.548007 -0.281373 0.057818 35O 5s 0.016120 -0.851485 -0.856435 1.678252 1.470648 0.409223 35O 1pz -0.034765 0.065005 0.010471 -0.002497 -0.017488 0.015142 35O 1px -0.058820 -0.040980 0.036144 0.031958 -0.004291 -0.014243 35O 1py 0.020843 0.007535 -0.008869 0.010408 -0.056843 -0.051524 35O 2pz -0.092025 0.199124 0.012275 0.030567 -0.021018 0.085690 35O 2px -0.165355 -0.134765 0.029732 0.090268 0.110826 0.017333 35O 2py 0.024245 -0.019629 -0.099802 0.056217 -0.137212 -0.052400 35O 3pz 0.533946 -0.904503 -0.087234 -0.076485 -0.020933 -0.283031 35O 3px 0.562688 0.938570 -1.356757 0.086666 -0.084514 0.788447 35O 3py 0.084529 0.474595 -0.134782 -0.209808 1.109489 0.710069 35O 1dz2 0.001421 0.000696 -0.002489 -0.000305 0.000145 0.003659 35O 1dxz -0.002860 0.006598 0.001427 -0.003711 -0.000441 0.001919 35O 1dyz 0.002136 0.002412 -0.000254 -0.002526 0.001934 -0.000856 35O 1dx2y2 -0.000429 0.000053 0.006164 -0.005402 0.004184 -0.001032 35O 1dxy 0.001399 -0.003968 0.001028 -0.001104 -0.006957 -0.006067 35O 2dz2 0.016324 -0.018975 -0.022141 -0.004022 -0.014894 -0.017746 35O 2dxz 0.002454 -0.012258 -0.012347 0.003807 -0.011018 0.017026 35O 2dyz 0.026923 0.026376 0.008805 -0.025661 0.003652 0.006049 35O 2dx2y2 0.015447 -0.004696 -0.038447 -0.011722 0.011217 0.020042 35O 2dxy 0.007225 0.005127 -0.055698 -0.008790 0.016504 0.021464 35O 1f0 -0.001449 0.002398 0.000541 -0.000831 -0.000179 0.000513 35O 1f+1 0.000865 0.001661 0.000496 -0.001053 -0.000182 -0.001020 35O 1f-1 0.000176 -0.000649 0.000190 0.002344 -0.000550 0.000047 35O 1f+2 -0.000200 -0.002334 -0.001131 -0.000688 0.000467 -0.000804 35O 1f-2 0.001810 -0.001266 -0.000114 0.000477 0.000889 -0.000824 35O 1f+3 -0.000851 0.001150 0.002340 -0.000986 0.002189 0.000559 35O 1f-3 0.000878 -0.000312 0.000898 0.001579 -0.002428 -0.001479 240 241 242 243 244 245 0.87261 0.87953 0.88017 0.89435 0.89567 0.91169 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.003808 -0.001227 0.001903 0.002251 0.000048 0.000188 0Cu 2s 0.011339 0.004767 -0.006006 -0.010891 0.007564 -0.003163 0Cu 3s -0.031597 -0.008303 0.015217 0.011583 0.013463 -0.002851 0Cu 4s -0.046701 -0.029691 0.028012 0.082763 -0.099288 0.035876 0Cu 5s -0.021967 0.045605 -0.209086 -0.496681 1.029136 -0.461982 0Cu 6s -1.739739 -0.884353 0.724167 0.265215 -0.384627 0.371548 0Cu 1pz 0.005252 0.016464 0.008831 0.005959 -0.003008 0.009159 0Cu 1px -0.014332 0.000986 0.008811 -0.005549 0.018908 -0.004671 0Cu 1py -0.005780 -0.000099 0.003619 0.005584 -0.007516 0.007041 0Cu 2pz -0.016155 -0.050214 -0.028040 -0.018362 0.008952 -0.030217 0Cu 2px 0.041170 -0.003817 -0.025875 0.017056 -0.057720 0.013619 0Cu 2py 0.017106 0.000579 -0.012041 -0.016456 0.024545 -0.020389 0Cu 3pz 0.004679 0.003116 0.012929 0.004322 0.002144 0.032352 0Cu 3px 0.025359 0.008527 -0.009837 -0.002236 0.004357 0.009176 0Cu 3py 0.006720 -0.004105 0.014963 -0.006901 -0.021556 -0.018716 0Cu 1dz2 -0.023954 -0.013232 -0.043957 -0.028088 0.019279 -0.022090 0Cu 1dxz 0.007696 0.023055 0.019615 -0.017354 0.043312 0.039410 0Cu 1dyz 0.011235 -0.023846 -0.010109 0.025857 0.024793 0.034063 0Cu 1dx2y2 0.001543 -0.002512 -0.030491 -0.004993 -0.042192 0.045399 0Cu 1dxy 0.013037 -0.011585 0.029363 -0.018597 -0.069411 -0.007462 0Cu 2dz2 -0.016737 -0.004361 -0.035235 -0.020639 0.010378 -0.010132 0Cu 2dxz 0.014620 0.015874 0.014209 -0.016528 0.022432 0.022101 0Cu 2dyz 0.014448 -0.003339 0.005300 0.028830 0.021836 0.019232 0Cu 2dx2y2 -0.004215 -0.000809 -0.020310 -0.003132 -0.022869 0.028261 0Cu 2dxy 0.011246 -0.011396 0.032726 -0.021100 -0.045183 -0.003175 0Cu 3dz2 0.052605 -0.010707 0.140264 0.079438 -0.026954 0.029356 0Cu 3dxz -0.069644 -0.062294 -0.054659 0.060760 -0.056922 -0.083841 0Cu 3dyz -0.111531 -0.077786 -0.108626 -0.139778 -0.118862 -0.044556 0Cu 3dx2y2 0.031977 -0.010130 0.076388 0.040401 0.057465 -0.097464 0Cu 3dxy -0.062593 0.020880 -0.168977 0.108806 0.157590 0.006043 0Cu 4pz -0.340936 0.269245 -0.228200 0.076146 0.015050 -0.284477 0Cu 4px -0.644739 -0.096399 0.268537 -0.228302 0.313088 -0.251609 0Cu 4py -0.322109 0.366408 -0.395490 0.469024 0.293229 0.692818 0Cu 4dz2 0.679268 0.079925 1.154177 0.940640 -0.562969 -0.463435 0Cu 4dxz -0.718297 0.520863 -0.047709 -0.276934 0.410704 0.891364 0Cu 4dyz 1.264559 2.150317 3.807113 1.587498 0.051120 0.569715 0Cu 4dx2y2 0.021599 0.138626 0.614287 0.895559 -0.191889 0.855470 0Cu 4dxy 0.344985 1.855081 0.912361 2.037987 -0.913079 0.324750 0Cu 1f0 0.000482 0.000699 0.001106 0.001119 -0.000821 -0.000380 0Cu 1f+1 0.000690 -0.000257 -0.000267 -0.000479 -0.000074 -0.000534 0Cu 1f-1 -0.000256 0.001623 0.000838 0.001757 0.000132 0.001029 0Cu 1f+2 0.000872 0.000929 0.000213 0.000592 0.000254 -0.000954 0Cu 1f-2 -0.000738 -0.001024 -0.002821 -0.002246 -0.000074 -0.000196 0Cu 1f+3 0.000706 0.001109 -0.000187 -0.000462 0.000937 0.000358 0Cu 1f-3 0.000824 0.000219 0.002408 0.000651 -0.000336 -0.000503 1Cu 1s 0.003846 0.002057 -0.001382 -0.002094 -0.000474 0.000083 1Cu 2s -0.011545 -0.006222 0.004656 0.009000 0.009773 -0.002542 1Cu 3s 0.031755 0.016900 -0.010565 -0.012691 0.010246 -0.003198 1Cu 4s 0.048535 0.026791 -0.024190 -0.062267 -0.114369 0.030481 1Cu 5s 0.022316 -0.234163 0.063128 0.333601 1.107744 -0.402795 1Cu 6s 1.757684 0.602658 -0.919704 -0.226118 -0.513262 0.411798 1Cu 1pz 0.007159 -0.012975 -0.013578 0.005250 0.003644 -0.006272 1Cu 1px -0.013618 -0.010253 0.001648 -0.001744 -0.019047 0.004662 1Cu 1py -0.005166 -0.004585 0.000906 0.004146 0.008700 -0.007468 1Cu 2pz -0.022011 0.040652 0.041075 -0.016223 -0.011011 0.021431 1Cu 2px 0.039013 0.030286 -0.004077 0.005496 0.058250 -0.013639 1Cu 2py 0.015229 0.014726 -0.003258 -0.011746 -0.028066 0.021656 1Cu 3pz 0.005332 -0.013397 0.001065 0.004455 -0.000503 -0.032611 1Cu 3px 0.025169 0.009532 -0.009703 -0.002137 -0.005561 -0.008716 1Cu 3py 0.006787 -0.011312 0.007290 -0.011266 0.020599 0.018984 1Cu 1dz2 0.026139 -0.042741 0.000278 0.023470 0.024140 -0.028490 1Cu 1dxz -0.012035 0.026760 0.013401 0.010045 0.044425 0.043336 1Cu 1dyz -0.009064 -0.015682 -0.021659 -0.030575 0.019612 0.032974 1Cu 1dx2y2 -0.000220 -0.030936 0.009551 0.011757 -0.040806 0.044516 1Cu 1dxy -0.015354 0.019825 -0.017387 0.031709 -0.066314 -0.008254 1Cu 2dz2 0.017978 -0.032793 0.006373 0.018114 0.014236 -0.017755 1Cu 2dxz -0.017535 0.018026 0.008853 0.012928 0.023801 0.026720 1Cu 2dyz -0.014398 0.004436 -0.005915 -0.032034 0.015995 0.015338 1Cu 2dx2y2 0.004447 -0.019330 0.007669 0.006681 -0.022415 0.027433 1Cu 2dxy -0.013557 0.024077 -0.019271 0.029466 -0.042191 -0.004997 1Cu 3dz2 -0.056711 0.122399 -0.054124 -0.074888 -0.042249 0.076391 1Cu 3dxz 0.080212 -0.069209 -0.036901 -0.054011 -0.061486 -0.105256 1Cu 3dyz 0.120704 -0.125135 -0.038201 0.152159 -0.089082 0.000196 1Cu 3dx2y2 -0.027911 0.067318 -0.041033 -0.046492 0.052332 -0.092032 1Cu 3dxy 0.077670 -0.137804 0.067498 -0.138026 0.142819 0.023528 1Cu 4pz -0.308690 0.112286 -0.353368 0.081787 -0.039146 0.379887 1Cu 4px -0.623812 -0.292202 0.165154 -0.133412 -0.332132 0.254965 1Cu 4py -0.279447 0.195158 -0.446139 0.520045 -0.222254 -0.712429 1Cu 4dz2 -0.699548 1.089950 -0.277167 -0.815485 -0.784448 -0.656684 1Cu 4dxz 0.675645 0.138701 0.520997 0.246726 0.499923 0.822212 1Cu 4dyz -1.609602 4.257039 0.950466 -1.598982 -0.364281 -0.430115 1Cu 4dx2y2 -0.094731 0.692834 -0.030229 -0.919510 -0.376446 0.672580 1Cu 4dxy -0.555978 1.463547 1.535199 -1.825312 -1.256840 -0.059488 1Cu 1f0 0.000586 -0.001266 -0.000381 0.000930 0.001076 0.000578 1Cu 1f+1 0.000643 0.000406 0.000209 -0.000531 -0.000008 0.000422 1Cu 1f-1 -0.000066 -0.001342 -0.001304 0.001739 0.000169 -0.000825 1Cu 1f+2 0.000939 -0.000408 -0.000692 0.000596 -0.000151 0.000909 1Cu 1f-2 -0.000942 0.002970 0.000157 -0.002237 -0.000434 -0.000269 1Cu 1f+3 0.000778 -0.000129 -0.000973 -0.000295 -0.001025 -0.000242 1Cu 1f-3 0.000944 -0.002317 0.000462 0.000601 0.000551 0.000864 2C 1s 0.000869 0.003578 0.002984 0.000204 -0.003476 0.000421 2C 2s 0.004365 0.005654 0.008014 -0.000067 -0.010653 0.002079 2C 3s -0.111827 0.095179 -0.100752 0.060910 0.141491 -0.062866 2C 4s 0.639719 -0.878005 0.397364 -0.440945 -0.620652 0.391587 2C 5s 0.200017 -3.374824 -0.824484 -1.182178 3.576066 -0.462024 2C 1pz -0.022570 -0.038634 0.002581 0.022436 0.088584 -0.083197 2C 1px 0.064632 0.037771 -0.046435 -0.089616 0.083886 0.053357 2C 1py -0.051201 0.037631 -0.072055 -0.008121 0.035589 0.052054 2C 2pz 0.191970 -0.413442 0.153091 -0.029337 0.034306 -0.090929 2C 2px 0.277751 0.054720 -0.079426 -0.291044 0.242295 -0.002049 2C 2py -0.150810 0.055067 -0.244491 -0.055771 -0.020365 0.264748 2C 3pz 0.431310 -1.190014 -0.033929 -0.282700 0.885889 -0.256571 2C 3px 0.038127 -0.207653 0.318210 -0.473288 0.526597 0.127751 2C 3py -0.431102 -0.293246 -0.348699 -0.194203 0.560582 0.099892 2C 1dz2 0.000026 0.001230 0.000761 -0.002426 -0.002127 0.003471 2C 1dxz 0.002669 -0.003418 0.001045 0.004902 0.000808 -0.000517 2C 1dyz 0.002302 -0.001867 0.003135 -0.002308 -0.001376 0.001099 2C 1dx2y2 0.000526 0.001878 -0.001504 0.001322 0.002933 0.000436 2C 1dxy 0.000056 -0.001459 0.002029 0.004172 -0.002198 -0.003743 2C 2dz2 -0.122614 -0.019652 -0.155521 0.190196 0.130367 -0.146721 2C 2dxz -0.321631 0.249669 -0.165489 -0.156694 0.036976 0.322877 2C 2dyz 0.178429 0.017080 -0.093641 -0.064855 0.431084 -0.146431 2C 2dx2y2 0.321543 -0.007550 0.081746 -0.292576 0.198472 -0.021958 2C 2dxy -0.089842 -0.206875 0.300816 0.181184 -0.098804 -0.223603 2C 1f0 0.011041 0.000417 -0.006236 -0.011184 0.007386 0.004205 2C 1f+1 -0.005154 -0.005672 0.008599 0.005353 0.001591 -0.010394 2C 1f-1 -0.004673 -0.002870 0.002673 0.002588 -0.004200 0.002469 2C 1f+2 -0.013943 -0.000639 0.000476 0.003479 -0.014859 0.008066 2C 1f-2 -0.002238 0.000197 0.004278 -0.010152 -0.011466 0.010343 2C 1f+3 -0.003556 0.008654 -0.013053 0.000168 0.016674 -0.001362 2C 1f-3 0.017837 -0.006593 0.009225 -0.004026 -0.000107 -0.005121 3C 1s 0.000661 -0.004429 -0.002546 -0.000732 -0.001642 0.002105 3C 2s 0.002500 -0.009049 -0.006314 -0.000358 -0.005647 0.005915 3C 3s -0.045941 -0.017249 0.058458 -0.098190 0.136212 -0.053560 3C 4s 0.232893 0.405365 -0.088406 0.597935 -0.795095 0.230998 3C 5s 0.264221 4.171919 0.946143 1.763475 2.077052 -2.003613 3C 1pz -0.053792 0.004765 0.064065 -0.072523 0.029556 0.007909 3C 1px 0.067019 -0.067223 -0.010291 0.042363 0.048523 -0.009583 3C 1py 0.007917 -0.058684 -0.015247 0.004529 -0.069059 0.065040 3C 2pz -0.210258 0.039862 0.235506 -0.199538 -0.041167 0.164550 3C 2px 0.246118 -0.189059 -0.051687 0.118430 -0.029382 -0.214215 3C 2py -0.050846 -0.372174 0.091312 -0.269326 -0.019277 0.146662 3C 3pz 0.127531 0.483124 0.506509 -0.266957 0.310384 -0.116652 3C 3px -0.203155 -0.174342 0.310535 0.282268 0.319964 -0.458154 3C 3py -0.225384 -1.337664 -0.088800 -0.684079 -0.455334 0.489014 3C 1dz2 0.002726 -0.002337 0.001248 0.000157 0.002660 -0.001618 3C 1dxz 0.000050 0.002609 0.002571 -0.001727 -0.001271 -0.000783 3C 1dyz -0.002569 0.001488 0.000884 -0.003998 0.001622 -0.003442 3C 1dx2y2 -0.001302 0.001156 0.000217 -0.003153 -0.000120 -0.005288 3C 1dxy 0.000733 -0.002039 0.003125 0.002257 0.005808 0.007967 3C 2dz2 0.182639 -0.282190 -0.082222 0.051512 -0.083679 -0.125442 3C 2dxz -0.265210 0.121917 0.300386 -0.294124 0.172629 0.308420 3C 2dyz -0.046548 -0.298774 0.202820 -0.084380 -0.153145 0.317235 3C 2dx2y2 0.013061 0.153124 -0.173725 0.336420 -0.092796 0.219123 3C 2dxy -0.039059 0.192268 -0.038640 -0.239176 -0.336796 -0.035227 3C 1f0 -0.004746 0.010280 -0.001056 0.003682 -0.001881 0.009774 3C 1f+1 0.008626 0.000493 -0.018683 0.019803 -0.017278 -0.002579 3C 1f-1 0.006381 -0.008067 0.004849 -0.000515 -0.006060 0.002916 3C 1f+2 -0.001243 0.004051 0.001166 -0.002742 0.010413 -0.001372 3C 1f-2 -0.003105 -0.003545 0.008989 -0.010772 -0.005862 0.006645 3C 1f+3 -0.009527 0.013600 0.006510 -0.000527 0.001855 0.013056 3C 1f-3 -0.003299 -0.003600 0.007169 -0.003678 -0.004592 0.015230 4C 1s 0.001499 -0.005737 0.010825 -0.006228 -0.001783 0.004429 4C 2s 0.002570 -0.014109 0.026216 -0.014746 -0.005113 0.011274 4C 3s 0.137787 0.001929 0.094274 -0.039849 -0.026931 -0.000358 4C 4s -1.380220 0.338691 -1.936070 0.761749 0.575543 -0.264843 4C 5s -0.910267 -0.475218 -3.828292 1.620623 0.323105 -0.623974 4C 1pz 0.024592 -0.018683 0.001368 -0.007572 -0.043413 0.019502 4C 1px 0.032717 -0.016188 -0.030686 0.015441 0.002252 -0.012237 4C 1py 0.026069 -0.022378 -0.019060 -0.003108 -0.030416 -0.005595 4C 2pz -0.371665 -0.222202 -0.312555 0.504233 0.333873 -0.319134 4C 2px 0.408498 0.758216 -0.587308 -0.866421 0.146663 0.456407 4C 2py -0.068134 0.175363 -0.482725 0.010767 0.219054 -0.002288 4C 3pz 0.063976 -4.744426 -1.089354 -0.897470 2.419688 -0.121386 4C 3px 1.678632 -0.058374 -1.848922 -1.273595 0.435327 0.448574 4C 3py 1.237879 -2.921681 -1.317644 -0.728095 1.728914 -0.072827 4C 1dz2 -0.001519 -0.003721 0.006828 0.005146 0.001059 -0.003779 4C 1dxz 0.012358 0.007298 -0.001116 -0.010398 -0.001340 0.008178 4C 1dyz -0.000989 -0.000167 0.001641 -0.002749 0.006738 -0.001905 4C 1dx2y2 -0.006556 0.008043 -0.012497 0.005883 0.004954 -0.002890 4C 1dxy -0.002208 0.008059 -0.004774 -0.003438 0.001821 0.000504 4C 2dz2 -0.062347 -0.222706 0.195614 0.151475 0.036662 -0.228461 4C 2dxz 0.171473 0.275272 -0.008371 -0.445299 0.029511 0.226892 4C 2dyz -0.059414 0.229270 -0.271362 0.180243 0.224402 -0.076270 4C 2dx2y2 0.040724 0.032333 -0.206867 -0.028394 0.156602 -0.088990 4C 2dxy -0.195973 0.153084 -0.138421 -0.125306 -0.015837 0.016914 4C 1f0 0.005231 -0.002270 0.015405 -0.006950 -0.006792 0.001501 4C 1f+1 0.023275 -0.001337 0.022199 -0.011896 -0.003944 0.005273 4C 1f-1 0.006633 -0.012095 0.008280 0.007818 -0.006541 -0.000778 4C 1f+2 -0.010825 -0.010729 -0.012213 0.025850 0.011301 -0.015550 4C 1f-2 0.005079 0.005223 -0.005015 -0.012343 0.000087 0.006383 4C 1f+3 -0.003781 -0.013288 0.002859 0.020648 -0.000183 -0.009547 4C 1f-3 0.006156 -0.018591 0.028958 0.008906 -0.008925 -0.003549 5C 1s 0.006534 -0.001530 -0.001254 0.004561 -0.006550 0.004441 5C 2s 0.016668 -0.004667 -0.001609 0.009793 -0.016527 0.012211 5C 3s -0.010424 0.014530 -0.154606 0.121030 0.081156 -0.091427 5C 4s -0.630141 0.236888 1.564593 -1.271006 -0.094453 0.129087 5C 5s -1.521495 1.920646 2.388643 -1.754953 -1.458794 0.540665 5C 1pz -0.015284 0.009774 0.004560 0.028730 0.016783 -0.011731 5C 1px 0.031097 0.033493 -0.030701 -0.025652 -0.045351 -0.036763 5C 1py 0.022029 -0.021629 0.016608 -0.034055 0.023521 -0.015601 5C 2pz -0.472169 0.264638 0.202309 -0.321598 0.032118 -0.372689 5C 2px 0.990398 -0.231608 -0.026329 0.497752 0.583667 0.720872 5C 2py 0.373658 -0.258155 -0.307992 0.364977 -0.139013 0.331011 5C 3pz -0.752264 3.268158 0.927101 0.842971 0.047677 -1.001206 5C 3px 1.997149 1.740206 -0.016560 1.940769 0.396684 0.731407 5C 3py 0.110536 -4.524286 -2.489930 -0.787649 -0.280652 1.243085 5C 1dz2 0.001105 0.002347 -0.002260 0.000653 -0.004396 -0.005476 5C 1dxz 0.004047 -0.000068 -0.002392 0.007721 0.003524 0.006537 5C 1dyz 0.004366 -0.001259 -0.004119 0.006034 -0.000159 0.006214 5C 1dx2y2 0.004358 -0.002747 0.009838 -0.004395 0.005795 0.005364 5C 1dxy -0.013724 0.002493 0.005818 -0.010877 -0.004419 -0.002139 5C 2dz2 -0.026586 -0.032275 -0.215446 0.067138 -0.183258 -0.149153 5C 2dxz -0.014526 -0.083375 0.080995 0.079529 0.167888 0.438314 5C 2dyz 0.282181 -0.079088 -0.080751 0.292505 -0.080081 0.147252 5C 2dx2y2 0.028347 0.029476 0.023647 0.123564 -0.007752 0.291012 5C 2dxy -0.429573 0.214037 0.076772 -0.200577 -0.314783 -0.149934 5C 1f0 0.019570 -0.013298 -0.004107 0.014288 0.013192 0.013150 5C 1f+1 -0.011436 0.001456 -0.004195 -0.006116 -0.007237 -0.014979 5C 1f-1 0.007503 -0.001171 -0.000585 0.005232 0.003310 0.005072 5C 1f+2 -0.006857 0.001015 -0.000700 -0.008881 -0.003968 -0.009630 5C 1f-2 -0.024579 0.012836 0.011454 -0.026135 -0.010673 -0.020245 5C 1f+3 0.000100 0.000234 -0.022137 0.007194 -0.011051 -0.021265 5C 1f-3 -0.002590 0.001569 0.016736 -0.018639 -0.001628 -0.002924 6C 1s -0.006217 -0.001855 -0.001412 -0.004193 -0.007880 0.005079 6C 2s -0.015931 -0.003559 -0.004822 -0.008792 -0.019663 0.013500 6C 3s 0.017510 -0.140069 0.066075 -0.128612 0.066428 -0.074814 6C 4s 0.532801 1.592307 -0.258493 1.276644 0.112705 -0.018656 6C 5s 1.161579 2.843452 1.195588 1.980464 -1.037545 0.308459 6C 1pz -0.014576 -0.009695 -0.009459 0.030056 -0.011557 0.010850 6C 1px 0.032274 0.025186 -0.042633 -0.033854 0.038104 0.036612 6C 1py 0.021151 -0.009479 0.031026 -0.027469 -0.026663 0.019802 6C 2pz -0.439161 -0.304281 -0.212364 -0.319611 -0.100092 0.344380 6C 2px 0.966613 0.146795 0.287887 0.626642 -0.480347 -0.514614 6C 2py 0.340670 0.401155 0.161336 0.340842 0.211552 -0.330662 6C 3pz -0.491045 -1.957596 -2.880402 0.891316 0.050600 0.785329 6C 3px 2.089107 -0.447534 -1.504203 2.042055 -0.064968 -0.609942 6C 3py -0.302854 3.801180 3.533640 -0.907029 0.118912 -0.960616 6C 1dz2 -0.001189 -0.001870 0.003302 0.000105 -0.004254 -0.003045 6C 1dxz -0.003895 -0.002188 0.000452 -0.008517 0.002001 0.006765 6C 1dyz -0.004104 -0.004746 0.000061 -0.005882 -0.001165 0.004882 6C 1dx2y2 -0.004806 0.008195 -0.006157 0.003288 0.006202 0.003933 6C 1dxy 0.012917 0.006923 0.001320 0.011939 -0.002441 -0.000939 6C 2dz2 0.044195 -0.217871 0.047052 -0.041447 -0.189786 -0.129621 6C 2dxz 0.008653 0.064454 -0.115008 -0.113430 0.140231 0.383518 6C 2dyz -0.264850 -0.113784 -0.054187 -0.284329 -0.142614 0.157996 6C 2dx2y2 -0.033395 0.034852 0.015377 -0.136677 -0.025324 0.226655 6C 2dxy 0.405743 0.164732 0.210739 0.259760 -0.269422 -0.078113 6C 1f0 0.018237 0.008769 0.012780 0.016759 -0.009765 -0.010614 6C 1f+1 -0.011474 0.002978 -0.003865 -0.007843 0.006258 0.009804 6C 1f-1 0.007265 0.001284 0.001245 0.005690 -0.002396 -0.003890 6C 1f+2 -0.006815 0.000251 -0.001333 -0.009562 0.002035 0.007832 6C 1f-2 -0.023002 -0.015735 -0.009905 -0.028606 0.005321 0.017003 6C 1f+3 -0.001193 0.021550 -0.008084 0.005164 0.011659 0.015527 6C 1f-3 -0.001587 -0.015877 0.003828 -0.018442 -0.001636 0.004141 7C 1s -0.001748 0.008379 -0.008686 0.006270 -0.001517 0.004395 7C 2s -0.003170 0.020299 -0.021125 0.014976 -0.004532 0.010503 7C 3s -0.142443 0.079128 -0.035115 0.040506 -0.024805 0.040183 7C 4s 1.459016 -1.622629 0.953453 -0.814971 0.550960 -0.486032 7C 5s 0.993672 -3.748213 0.804304 -1.587757 0.269286 -0.908695 7C 1pz 0.022232 0.006589 0.016743 -0.014529 0.043006 -0.026431 7C 1px 0.029404 0.038623 0.011402 0.017155 0.000114 0.006458 7C 1py 0.022665 0.029403 0.016962 -0.010179 0.028371 -0.003249 7C 2pz -0.430642 0.303067 0.093363 0.554301 -0.244715 0.384332 7C 2px 0.457446 0.390475 -0.821220 -0.846504 -0.365266 -0.600111 7C 2py -0.087159 0.392238 -0.297790 0.037007 -0.247145 -0.025455 7C 3pz -0.358386 2.350791 4.324397 -0.502614 -2.397783 -0.179955 7C 3px 1.598165 1.945409 -0.340509 -1.186024 -0.774536 -0.586804 7C 3py 0.934401 2.169036 2.554547 -0.447369 -1.748889 -0.278097 7C 1dz2 0.001994 0.005786 -0.005219 -0.005214 -0.000380 -0.003270 7C 1dxz -0.013192 -0.000080 0.006356 0.010582 0.000831 0.010654 7C 1dyz 0.000909 0.001720 -0.000839 0.001877 0.007013 -0.001615 7C 1dx2y2 0.006861 -0.008797 0.011584 -0.006646 0.004739 -0.004170 7C 1dxy 0.001654 -0.001989 0.008682 0.003416 0.003103 0.000872 7C 2dz2 0.069171 0.135591 -0.271669 -0.161955 -0.010130 -0.299611 7C 2dxz -0.202407 0.048131 0.238290 0.430205 0.118153 0.277924 7C 2dyz 0.058017 -0.175769 0.302354 -0.221113 0.210759 -0.115803 7C 2dx2y2 -0.029406 -0.188960 0.088681 0.008266 0.172064 -0.089630 7C 2dxy 0.190209 -0.073538 0.181366 0.143006 0.028100 0.051861 7C 1f0 0.005538 -0.013366 0.006999 -0.007860 0.006501 -0.004880 7C 1f+1 0.024742 -0.018796 0.009442 -0.011741 0.003452 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-0.011248 33O 4s 0.539274 0.401144 0.071213 -0.375979 0.372413 -0.225329 33O 5s -3.140409 -0.168925 0.422918 2.278557 -1.388488 1.740035 33O 1pz 0.043990 0.014253 0.016846 -0.044443 -0.014023 -0.008388 33O 1px -0.000739 0.066277 0.050481 0.023602 -0.005432 0.024470 33O 1py 0.062687 0.060205 0.034439 -0.003826 -0.013120 -0.031311 33O 2pz 0.035938 0.039758 0.107980 0.041328 -0.066276 0.083494 33O 2px 0.129975 0.125501 0.064764 -0.101154 0.003922 -0.063964 33O 2py 0.162461 0.146622 0.084282 -0.013894 -0.055735 -0.105942 33O 3pz -1.222138 0.658293 0.047150 1.297769 0.318358 0.680103 33O 3px 0.839233 -1.352028 -1.262587 -1.571992 0.417532 -1.178571 33O 3py -0.972739 -0.601983 -0.151995 0.179114 0.455990 0.419021 33O 1dz2 -0.001785 0.001132 0.003707 -0.000565 0.000406 0.004137 33O 1dxz -0.008599 0.002681 0.001582 0.011022 0.001285 0.008428 33O 1dyz 0.003134 0.003186 0.000017 0.000184 -0.003030 -0.002089 33O 1dx2y2 0.005163 -0.003461 -0.003962 -0.009726 0.002567 -0.005797 33O 1dxy -0.004426 -0.004369 0.003186 -0.001628 0.003085 0.001112 33O 2dz2 -0.021755 0.004045 -0.015092 0.005879 -0.007830 -0.016716 33O 2dxz 0.047830 -0.017321 -0.029709 -0.069611 -0.006227 -0.079704 33O 2dyz -0.009812 0.030367 0.008709 -0.016959 0.001845 -0.007444 33O 2dx2y2 -0.030774 0.034968 0.008033 0.035216 -0.011479 -0.017263 33O 2dxy 0.003515 0.010831 0.005695 -0.037272 0.012214 0.004240 33O 1f0 0.002047 0.000226 0.000515 -0.001351 0.001449 -0.002086 33O 1f+1 -0.000145 -0.000898 -0.000997 -0.002587 0.002424 -0.001526 33O 1f-1 -0.001667 -0.000530 0.000136 -0.001574 -0.000736 -0.001543 33O 1f+2 -0.002266 0.001129 0.001959 0.005028 -0.000590 0.004988 33O 1f-2 -0.000773 -0.001106 -0.003223 0.000282 -0.000742 -0.001183 33O 1f+3 -0.003289 0.000141 -0.000078 0.001899 -0.001104 0.000466 33O 1f-3 0.001474 0.000939 -0.001200 -0.000898 -0.000463 -0.001688 34O 1s 0.002173 0.006874 0.004342 0.006477 -0.012924 -0.010596 34O 2s 0.004170 0.012397 0.011482 0.015319 -0.027602 -0.023065 34O 3s 0.007152 0.059177 -0.036573 -0.016806 -0.022616 -0.006049 34O 4s -0.170379 -0.522340 0.031087 -0.133350 0.656135 0.451596 34O 5s 1.236716 0.807630 -0.393939 0.268328 -2.129935 -1.793998 34O 1pz -0.016264 -0.046185 -0.066266 0.009203 -0.018125 0.021852 34O 1px -0.015474 0.066246 -0.040819 -0.014935 -0.006322 0.033102 34O 1py 0.005892 0.056865 0.030815 0.022591 0.001967 -0.006750 34O 2pz -0.037111 -0.145897 -0.181725 -0.005810 -0.042271 0.029013 34O 2px 0.083215 0.136691 -0.029409 0.023569 -0.136824 -0.091091 34O 2py -0.034982 0.135411 0.044367 0.045228 0.030247 0.038622 34O 3pz 0.241637 0.764211 0.825617 0.068441 0.564307 0.231132 34O 3px 1.055876 -1.601505 0.262919 0.534036 -0.392513 -0.384879 34O 3py 0.074887 -0.239258 -0.217591 -0.216325 -0.299101 0.034973 34O 1dz2 0.003421 -0.001482 0.002889 0.003087 -0.002321 -0.003342 34O 1dxz -0.004021 -0.006640 -0.000399 0.000253 -0.004303 -0.004270 34O 1dyz 0.001020 0.000949 0.000226 -0.001510 -0.000883 0.001627 34O 1dx2y2 -0.007178 0.002454 -0.003586 -0.003416 0.006253 0.001477 34O 1dxy -0.001350 0.001684 0.000404 0.000636 0.002256 -0.005821 34O 2dz2 -0.004917 0.031521 -0.003147 0.000055 -0.008989 0.021091 34O 2dxz -0.005654 -0.000514 0.009579 0.004099 -0.003627 -0.006216 34O 2dyz 0.011322 0.024712 0.015182 0.014832 -0.017150 -0.028466 34O 2dx2y2 0.044395 -0.026620 0.035836 0.020058 -0.031999 -0.031316 34O 2dxy -0.026382 0.008086 -0.014335 0.003297 0.009751 -0.011528 34O 1f0 -0.000947 -0.001641 0.000716 0.000994 0.000329 -0.001711 34O 1f+1 -0.002764 0.001013 -0.001124 -0.000680 0.001978 0.000905 34O 1f-1 0.000327 -0.000222 0.000619 0.001678 -0.000444 -0.000023 34O 1f+2 0.000637 0.000082 -0.000550 0.002178 -0.000292 -0.000068 34O 1f-2 0.000228 0.000697 0.001478 0.000596 -0.000709 -0.001842 34O 1f+3 -0.002963 0.001318 -0.002332 -0.000785 0.003055 0.000791 34O 1f-3 0.000250 -0.001521 -0.000423 0.001823 -0.000825 -0.004197 35O 1s 0.006761 0.000330 -0.008772 -0.005528 -0.007174 -0.006245 35O 2s 0.011864 -0.000013 -0.020620 -0.012684 -0.014145 -0.015623 35O 3s 0.065399 0.008599 0.029957 0.008612 -0.032925 0.031121 35O 4s -0.608713 -0.192940 0.239870 0.181544 0.521918 0.084619 35O 5s 1.896193 2.168990 -1.684624 -0.795192 -2.421271 -0.426600 35O 1pz -0.018554 -0.009109 0.048045 0.000684 0.014204 -0.032016 35O 1px 0.057710 -0.039342 0.020433 0.023448 -0.001259 0.028333 35O 1py 0.014278 -0.009765 0.029419 0.044024 0.038697 0.029527 35O 2pz -0.069610 0.009441 0.097788 -0.048107 0.000140 -0.087637 35O 2px 0.152102 -0.003164 -0.139591 -0.054819 -0.108170 -0.000074 35O 2py 0.009724 0.028560 0.029318 0.055936 0.087423 0.050905 35O 3pz 0.109533 0.220034 -0.663365 0.324633 0.327559 0.145495 35O 3px -0.807641 2.036375 -1.196176 -0.489171 -0.790974 -0.742081 35O 3py 0.026435 0.842388 -1.128946 -0.624679 -0.867901 -0.342728 35O 1dz2 0.000049 0.006492 -0.006632 -0.002227 -0.004464 -0.006634 35O 1dxz -0.000951 0.000477 -0.000505 0.001416 -0.003925 -0.001380 35O 1dyz 0.000153 -0.001490 0.000880 -0.000976 -0.001626 0.000686 35O 1dx2y2 0.005549 -0.006136 0.007531 0.002323 0.003021 0.001617 35O 1dxy -0.002996 -0.007629 0.009557 0.005968 0.006028 0.002198 35O 2dz2 0.003997 -0.031669 0.039758 0.037207 0.046346 0.031375 35O 2dxz -0.010775 0.005895 -0.033018 0.002927 -0.011247 -0.000365 35O 2dyz -0.008324 0.009550 0.014099 0.010309 -0.003379 -0.029665 35O 2dx2y2 -0.009601 0.040339 -0.026648 -0.003842 -0.017107 -0.011834 35O 2dxy -0.030093 0.030311 -0.046354 -0.018651 -0.012147 0.007463 35O 1f0 0.000256 0.001347 -0.000465 0.000556 -0.001835 -0.000343 35O 1f+1 0.000827 -0.000357 0.002983 0.000238 0.002440 -0.001217 35O 1f-1 0.001292 0.000510 0.001174 0.001430 0.000005 0.001519 35O 1f+2 -0.000656 -0.000774 -0.001677 -0.001597 0.000275 -0.001380 35O 1f-2 0.000509 -0.000249 0.001121 -0.000989 0.000272 -0.000999 35O 1f+3 0.002320 -0.000593 0.001502 -0.000529 0.000665 -0.000607 35O 1f-3 -0.000272 -0.001973 0.004284 0.001468 0.003039 0.000256 246 247 248 249 250 251 0.91432 0.91665 0.92286 0.94224 0.95510 0.95814 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.001439 -0.000405 -0.002932 -0.000076 0.000231 0.004064 0Cu 2s -0.005326 0.001807 0.012942 -0.002737 -0.001505 -0.004578 0Cu 3s 0.010194 -0.002349 -0.017248 -0.005672 0.000539 0.046610 0Cu 4s 0.033135 -0.013067 -0.094674 0.037649 0.014037 -0.044395 0Cu 5s -0.192068 0.056539 0.827875 -0.999778 -0.258125 2.473909 0Cu 6s -0.446800 0.020753 -0.125671 0.143651 0.014479 -0.038020 0Cu 1pz -0.008807 -0.013117 -0.011209 -0.004018 0.005363 -0.001721 0Cu 1px -0.007615 -0.003617 0.007063 -0.006126 -0.000826 -0.001788 0Cu 1py 0.005164 0.003313 0.000013 0.006716 0.003982 -0.004475 0Cu 2pz 0.025733 0.039558 0.033503 0.012027 -0.015114 0.006083 0Cu 2px 0.022490 0.010916 -0.020038 0.019906 0.003193 0.003313 0Cu 2py -0.017185 -0.009933 -0.001596 -0.020969 -0.012738 0.013568 0Cu 3pz 0.020020 0.006798 0.011891 0.005097 -0.019815 -0.009475 0Cu 3px 0.010422 0.001976 -0.017549 -0.014384 -0.010020 0.030526 0Cu 3py 0.019364 -0.002029 0.024308 0.003522 0.008733 0.004956 0Cu 1dz2 -0.006430 -0.038380 0.018613 -0.045252 -0.024187 0.050397 0Cu 1dxz 0.015401 0.021800 0.030457 -0.023901 0.005766 0.078926 0Cu 1dyz 0.021351 0.002296 0.001633 -0.100488 0.008150 0.000006 0Cu 1dx2y2 0.015333 -0.001617 -0.056693 0.011437 0.000911 -0.113720 0Cu 1dxy 0.051106 -0.002855 0.018052 -0.009930 0.005018 -0.069976 0Cu 2dz2 -0.000593 -0.041202 0.009465 -0.018968 -0.022094 0.026106 0Cu 2dxz 0.009530 0.023464 0.012955 -0.014340 0.008063 0.038068 0Cu 2dyz 0.005666 -0.012147 0.000818 -0.057084 0.004526 -0.001859 0Cu 2dx2y2 0.004641 -0.002773 -0.030894 0.002306 0.000082 -0.055082 0Cu 2dxy 0.025595 -0.007951 0.009778 -0.001372 0.000702 -0.045625 0Cu 3dz2 -0.004615 0.238970 -0.018627 -0.009372 0.126638 -0.132519 0Cu 3dxz -0.040814 -0.107584 -0.002617 0.071011 -0.064809 -0.160155 0Cu 3dyz 0.057305 0.180311 0.002575 0.065296 -0.008169 -0.025293 0Cu 3dx2y2 0.025187 0.028037 0.079359 -0.018548 0.002394 0.232531 0Cu 3dxy -0.050271 0.077044 -0.034010 -0.071835 0.010189 0.203919 0Cu 4pz -0.722720 -0.646153 -0.607692 -0.231237 0.970144 0.204034 0Cu 4px -0.472142 -0.182426 0.437316 0.172445 0.343040 -0.997900 0Cu 4py -0.127532 0.197859 -0.472224 0.198829 -0.072640 -0.462565 0Cu 4dz2 -0.214807 -0.822327 -0.528810 -0.937025 -0.218065 1.166478 0Cu 4dxz 0.465383 -0.316465 -0.211186 -0.081952 0.363540 1.706581 0Cu 4dyz -1.359349 -4.642587 -1.235378 -2.196689 0.026274 -0.187948 0Cu 4dx2y2 -0.610591 -0.774199 -0.323419 0.642773 0.295033 -2.405035 0Cu 4dxy 0.433240 -1.637428 0.001860 -0.267404 0.014834 -0.842291 0Cu 1f0 0.000265 -0.000810 0.000009 -0.000778 -0.000252 0.000637 0Cu 1f+1 0.000570 0.000614 0.000646 0.000150 -0.000267 -0.000278 0Cu 1f-1 0.000462 -0.000828 0.000243 -0.000221 0.000184 -0.000159 0Cu 1f+2 0.000223 0.000255 0.000820 0.000149 0.000253 -0.000910 0Cu 1f-2 0.001189 0.002030 0.001141 0.001569 0.000581 0.000063 0Cu 1f+3 0.000298 -0.000565 0.000571 0.000124 -0.000260 -0.001086 0Cu 1f-3 -0.000776 -0.001733 -0.000267 -0.000513 -0.000297 -0.000765 1Cu 1s 0.001396 0.000466 -0.002979 -0.000097 -0.000541 0.004068 1Cu 2s -0.005234 -0.002634 0.013199 -0.002646 0.001852 -0.005209 1Cu 3s 0.009768 0.001762 -0.017439 -0.005793 -0.004098 0.045597 1Cu 4s 0.033112 0.022139 -0.096889 0.037052 -0.010583 -0.035793 1Cu 5s -0.209985 -0.218186 0.865852 -1.018521 0.074031 2.371249 1Cu 6s -0.506868 0.055294 -0.090542 0.100009 -0.014150 -0.339155 1Cu 1pz 0.009060 -0.013881 0.011570 0.003786 0.005350 0.002982 1Cu 1px 0.008319 -0.002081 -0.007456 0.006559 -0.001091 0.003971 1Cu 1py -0.005228 0.001145 -0.000222 -0.006586 0.003658 0.003136 1Cu 2pz -0.026588 0.042492 -0.034625 -0.011366 -0.014854 -0.010159 1Cu 2px -0.024589 0.006312 0.021189 -0.021164 0.003919 -0.009994 1Cu 2py 0.017313 -0.003414 0.002210 0.020596 -0.011697 -0.010264 1Cu 3pz -0.019017 -0.002011 -0.011524 -0.004516 -0.023023 0.012907 1Cu 3px -0.010874 0.000557 0.018136 0.013692 -0.008802 -0.030459 1Cu 3py -0.018545 0.000143 -0.024051 -0.003901 0.008225 0.007352 1Cu 1dz2 -0.009045 0.033727 0.019351 -0.047246 0.018055 0.053940 1Cu 1dxz 0.014578 -0.011667 0.030725 -0.024682 -0.009634 0.078191 1Cu 1dyz 0.022371 0.004999 0.000815 -0.099026 -0.009359 -0.004884 1Cu 1dx2y2 0.014288 0.012450 -0.056473 0.009498 0.008531 -0.111384 1Cu 1dxy 0.049851 0.006182 0.017770 -0.010409 0.000725 -0.061287 1Cu 2dz2 -0.003128 0.039302 0.009663 -0.020633 0.018828 0.030232 1Cu 2dxz 0.009147 -0.017322 0.013316 -0.015039 -0.009778 0.039656 1Cu 2dyz 0.006155 0.015636 -0.000402 -0.055984 -0.005365 -0.005571 1Cu 2dx2y2 0.003557 0.009359 -0.030679 0.000885 0.004509 -0.056019 1Cu 2dxy 0.024104 0.010408 0.009354 -0.001815 0.002938 -0.037227 1Cu 3dz2 0.009590 -0.233151 -0.017007 -0.001830 -0.113338 -0.157897 1Cu 3dxz -0.040306 0.084504 -0.004135 0.073915 0.073353 -0.177612 1Cu 3dyz 0.060430 -0.180793 0.012717 0.059854 0.012118 -0.005487 1Cu 3dx2y2 0.032251 -0.051185 0.077167 -0.012027 -0.021512 0.251647 1Cu 3dxy -0.041548 -0.086587 -0.031001 -0.069951 -0.027001 0.154685 1Cu 4pz 0.702510 -0.507887 0.601321 0.206972 1.051874 -0.234029 1Cu 4px 0.487864 -0.129119 -0.451418 -0.165701 0.285479 1.112542 1Cu 4py 0.093076 0.060951 0.457710 -0.181814 -0.078204 -0.056158 1Cu 4dz2 -0.255664 0.623007 -0.573134 -0.924053 0.084696 1.081461 1Cu 4dxz 0.493440 0.463332 -0.207738 -0.046114 -0.452725 1.677972 1Cu 4dyz -1.610283 4.486320 -1.355100 -2.237924 -0.097027 -0.185396 1Cu 4dx2y2 -0.648918 0.943980 -0.329629 0.615394 -0.117245 -2.399134 1Cu 4dxy 0.397148 1.662988 -0.039574 -0.277175 0.018960 -0.584907 1Cu 1f0 -0.000210 -0.000678 0.000017 0.000802 -0.000159 -0.000674 1Cu 1f+1 -0.000582 0.000665 -0.000658 -0.000148 -0.000282 0.000164 1Cu 1f-1 -0.000496 -0.001013 -0.000216 0.000200 0.000134 0.000238 1Cu 1f+2 -0.000280 0.000466 -0.000823 -0.000131 0.000253 0.000513 1Cu 1f-2 -0.001259 0.001865 -0.001202 -0.001593 0.000514 0.000084 1Cu 1f+3 -0.000281 -0.000650 -0.000559 -0.000074 -0.000346 0.000673 1Cu 1f-3 0.000906 -0.001595 0.000328 0.000573 -0.000296 0.000869 2C 1s -0.002015 -0.001989 -0.004197 -0.000031 -0.004235 0.002419 2C 2s -0.004962 -0.003898 -0.009747 -0.000975 -0.011094 0.005461 2C 3s 0.020471 -0.088946 0.022807 0.103836 0.064246 0.043941 2C 4s -0.040836 0.592450 0.192370 -0.578297 -0.294728 -0.332364 2C 5s 1.729293 2.991539 3.055388 -2.905424 0.171589 -0.946900 2C 1pz 0.053238 0.013105 0.012951 0.002838 0.153121 -0.024411 2C 1px 0.046228 -0.001845 -0.030374 0.043407 0.068801 -0.002547 2C 1py -0.041402 -0.028557 0.074913 -0.069367 -0.047207 -0.032022 2C 2pz 0.304553 0.339587 0.073919 -0.055148 0.658753 -0.273714 2C 2px -0.024106 0.063253 -0.243437 0.121947 0.195980 -0.062899 2C 2py -0.260814 -0.015904 0.331799 -0.512987 -0.225637 -0.267303 2C 3pz 0.612090 0.958811 0.876908 -0.726304 0.238251 -0.246828 2C 3px -0.070267 -0.085463 -0.086426 -0.111177 0.134716 -0.093490 2C 3py 0.068733 -0.044716 0.629704 -0.568338 -0.138483 -0.239033 2C 1dz2 0.000979 0.005362 0.006611 -0.003813 -0.009215 -0.001200 2C 1dxz -0.007918 -0.005552 -0.002040 -0.005962 -0.008601 -0.002479 2C 1dyz -0.000111 0.000486 -0.003146 0.001650 0.002461 0.001071 2C 1dx2y2 -0.003160 -0.000452 -0.000444 0.002762 -0.000643 -0.001095 2C 1dxy -0.002278 -0.000165 -0.001359 0.001660 0.001636 -0.000437 2C 2dz2 -0.084992 -0.118328 0.071340 -0.156994 0.285881 -0.172999 2C 2dxz 0.006981 -0.115493 0.301834 -0.236464 -0.062842 -0.087175 2C 2dyz 0.201419 0.004931 -0.130747 0.234109 0.761606 -0.179713 2C 2dx2y2 0.106296 0.026094 -0.314802 0.308465 0.240162 0.044307 2C 2dxy 0.464336 0.374317 0.062030 0.257389 0.540500 0.018611 2C 1f0 -0.009512 -0.014391 -0.007201 -0.004732 -0.001389 -0.003241 2C 1f+1 0.019117 0.016676 -0.000137 0.012397 0.031618 -0.002467 2C 1f-1 0.000887 0.005246 0.007467 -0.019705 0.007830 -0.013601 2C 1f+2 -0.006437 -0.006002 0.011340 -0.010115 -0.026653 0.007861 2C 1f-2 -0.004720 0.009290 0.003375 -0.014384 -0.018151 -0.001781 2C 1f+3 -0.001531 -0.009912 0.001689 -0.000248 0.014247 -0.005730 2C 1f-3 0.003406 0.007577 -0.014294 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0.000913 0.001040 0.001634 -0.003976 0.001515 3C 1dyz -0.001684 -0.000665 0.005051 0.000525 0.002331 -0.002903 3C 1dx2y2 0.004432 0.002247 -0.001933 -0.006727 -0.000198 0.000497 3C 1dxy 0.000922 -0.005471 -0.002742 -0.000529 -0.000801 -0.001660 3C 2dz2 -0.254745 0.071294 0.260464 0.119408 -0.179761 -0.089792 3C 2dxz -0.046829 -0.318253 0.217755 0.118601 -0.091877 -0.122999 3C 2dyz -0.287911 0.067563 0.239100 0.296629 -0.452583 -0.004545 3C 2dx2y2 0.251031 0.037092 -0.523592 -0.217175 -0.171425 0.223514 3C 2dxy 0.195746 0.059706 0.102196 0.035494 -0.218281 0.138444 3C 1f0 0.012797 -0.005567 -0.016374 -0.015491 -0.004929 0.006893 3C 1f+1 0.007189 0.013680 -0.018580 -0.001742 -0.005153 0.010058 3C 1f-1 -0.008701 0.006961 0.004961 0.008595 -0.012421 0.001650 3C 1f+2 0.008357 -0.009086 -0.006582 -0.020738 0.006243 -0.000988 3C 1f-2 -0.006846 0.005041 0.012093 0.003634 -0.017470 -0.000006 3C 1f+3 0.007951 -0.008684 -0.012266 0.004092 0.001827 0.004606 3C 1f-3 -0.006764 -0.006811 0.006814 0.009033 -0.016209 -0.000701 4C 1s -0.009353 0.001174 0.009855 0.000545 -0.003199 -0.004588 4C 2s -0.024330 -0.000081 0.024763 0.003069 -0.013140 -0.006919 4C 3s 0.088590 0.193273 -0.077868 -0.253228 0.199579 -0.154870 4C 4s 0.241428 -1.187599 0.184118 1.395807 -0.709825 0.656046 4C 5s 1.001074 -1.768010 -0.696130 6.094070 2.494159 -0.742440 4C 1pz 0.019246 0.039262 0.001569 -0.025114 -0.020777 -0.002515 4C 1px -0.021797 0.026366 -0.004130 0.005246 -0.022975 0.005624 4C 1py 0.037136 0.040089 -0.047414 -0.026255 0.013296 0.022042 4C 2pz 0.023558 -0.418437 -0.043331 0.073533 0.668666 -0.252630 4C 2px 0.708022 0.759682 0.428680 0.216008 0.239334 0.031678 4C 2py 0.311806 0.084471 0.125076 0.194693 0.523465 -0.105979 4C 3pz 1.175146 1.447769 2.703222 -0.949876 -0.548757 -0.796517 4C 3px 1.260292 0.905115 1.309045 -0.023787 0.059793 0.050852 4C 3py 1.330375 1.943922 1.999010 -0.384497 -0.180141 -0.521951 4C 1dz2 -0.002179 0.001977 0.000253 -0.009944 0.004119 -0.001414 4C 1dxz 0.002823 0.013142 0.001942 -0.010033 -0.000691 0.000005 4C 1dyz 0.000617 0.000053 -0.000575 0.002848 0.012491 -0.008799 4C 1dx2y2 -0.001179 -0.007929 -0.002821 0.011060 -0.001971 -0.000016 4C 1dxy 0.008457 0.002427 0.004513 0.007401 0.005701 -0.002575 4C 2dz2 -0.009848 -0.342555 -0.184858 0.061778 0.109809 0.158508 4C 2dxz 0.192421 0.277147 0.095793 -0.079717 0.003722 0.073574 4C 2dyz -0.112517 -0.229580 -0.065687 0.200749 -0.185255 0.137268 4C 2dx2y2 0.083287 -0.058146 -0.229130 0.341700 0.348682 -0.022001 4C 2dxy 0.449465 0.178070 0.193288 0.325588 0.192808 0.111207 4C 1f0 0.007728 0.018432 0.004702 -0.009801 0.005206 -0.005213 4C 1f+1 -0.007311 0.015581 -0.003769 -0.026942 -0.002517 -0.011869 4C 1f-1 -0.007441 -0.000984 -0.005077 -0.010613 0.007164 -0.010018 4C 1f+2 -0.011912 -0.034058 -0.013692 0.021744 -0.002831 0.010008 4C 1f-2 0.008093 0.008657 0.004502 0.003270 0.004927 -0.002073 4C 1f+3 -0.011976 -0.016315 -0.010067 -0.001200 -0.001671 -0.000050 4C 1f-3 -0.020184 -0.008377 -0.007891 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0.002051 -0.000308 0.006545 0.003542 0.003014 5C 1dyz -0.005478 -0.003563 0.000315 0.003245 -0.015302 0.000922 5C 1dx2y2 0.001293 -0.006493 -0.004256 -0.013038 0.002813 -0.007115 5C 1dxy 0.004946 0.004777 0.004448 -0.002339 -0.004685 -0.001991 5C 2dz2 -0.200676 0.066758 0.303625 0.253871 0.071792 0.042481 5C 2dxz -0.101465 -0.162263 0.076239 0.216516 -0.032876 -0.029988 5C 2dyz -0.173523 0.123454 -0.100324 0.354368 0.015937 0.125881 5C 2dx2y2 -0.067888 -0.286611 -0.152338 -0.033783 0.121191 -0.133598 5C 2dxy 0.133552 0.276433 0.116973 0.073750 0.106871 0.037281 5C 1f0 -0.005886 -0.006675 -0.002124 0.008055 -0.002495 0.001538 5C 1f+1 -0.001045 0.022793 0.016397 0.014763 0.002080 0.000342 5C 1f-1 0.000377 -0.004303 -0.006283 -0.002532 0.001909 0.000271 5C 1f+2 0.005284 0.006217 0.003770 -0.004431 -0.001325 0.005278 5C 1f-2 0.014778 0.007984 0.000926 -0.026759 0.001103 0.006057 5C 1f+3 -0.005740 0.024698 0.013692 0.022732 0.003486 -0.000780 5C 1f-3 0.003014 -0.007684 -0.003698 -0.024912 0.000433 -0.001866 6C 1s -0.006034 -0.004669 0.007645 -0.000470 -0.005391 0.001481 6C 2s -0.015098 -0.010616 0.019323 -0.004264 -0.011123 0.008721 6C 3s -0.007954 -0.071156 -0.002104 0.269519 -0.034354 -0.172719 6C 4s 0.265222 0.824861 -0.431188 -1.242835 0.276158 0.615645 6C 5s 0.920493 1.816228 -2.251561 -4.456775 0.245181 -4.772530 6C 1pz -0.007405 0.012189 0.035572 -0.022669 -0.049750 0.000298 6C 1px -0.006811 -0.001976 -0.001044 -0.030169 -0.018520 0.007285 6C 1py -0.022225 -0.017571 -0.015019 0.016858 0.011387 0.012402 6C 2pz -0.105981 0.054622 -0.102819 0.200351 0.243521 0.332298 6C 2px 0.330384 -0.924487 0.453053 -0.076490 0.085600 0.271346 6C 2py 0.086417 0.099028 0.022338 -0.175502 -0.428450 -0.540824 6C 3pz 1.112949 1.124625 0.219471 -0.218840 0.575333 -0.641300 6C 3px 0.746835 -0.411150 0.708662 -0.587496 -0.128653 -0.528901 6C 3py -2.111148 -1.778680 -0.086217 0.538733 0.478029 0.870121 6C 1dz2 -0.003062 -0.010918 0.002546 0.002381 -0.001520 0.003430 6C 1dxz -0.002882 -0.000860 -0.000565 0.006597 -0.003368 0.002583 6C 1dyz -0.005685 0.004569 0.000080 0.002765 0.014983 0.008772 6C 1dx2y2 0.000931 0.007650 -0.004491 -0.013054 -0.002639 -0.005311 6C 1dxy 0.004826 -0.004685 0.004659 -0.002578 0.004715 0.000036 6C 2dz2 -0.194575 -0.102242 0.318010 0.249404 -0.081316 0.193361 6C 2dxz -0.100403 0.247104 0.065349 0.209288 0.043305 0.119601 6C 2dyz -0.159911 -0.107291 -0.103260 0.355705 -0.012195 0.079429 6C 2dx2y2 -0.073931 0.337186 -0.163075 -0.031807 -0.109277 -0.141952 6C 2dxy 0.142041 -0.299613 0.127841 0.074939 -0.105812 -0.029924 6C 1f0 0.005763 -0.008956 0.002589 -0.008072 -0.002708 -0.006341 6C 1f+1 0.000263 0.025409 -0.017340 -0.014564 0.001971 -0.000911 6C 1f-1 -0.000483 -0.005072 0.006655 0.002426 0.001869 0.000644 6C 1f+2 -0.005363 0.007813 -0.004097 0.004477 -0.000636 -0.007985 6C 1f-2 -0.014233 0.011690 -0.001853 0.026741 0.002361 -0.004704 6C 1f+3 0.004434 0.028518 -0.014613 -0.022957 0.003279 0.003342 6C 1f-3 -0.002130 -0.006893 0.003631 0.024942 0.001110 0.001598 7C 1s -0.009898 -0.000266 0.009908 0.000161 0.003183 -0.001894 7C 2s -0.025860 0.002235 0.024864 0.002038 0.012751 -0.001239 7C 3s 0.094620 -0.192611 -0.079217 -0.248978 -0.186603 -0.140542 7C 4s 0.283758 1.178772 0.202880 1.406079 0.664843 0.529920 7C 5s 1.127015 1.766080 -0.685148 6.189719 -2.210873 -0.866034 7C 1pz -0.019464 0.034271 -0.001221 0.025428 -0.021285 0.006951 7C 1px 0.019374 0.028963 0.002899 -0.004631 -0.022966 -0.010154 7C 1py -0.038362 0.041733 0.047918 0.024220 0.013380 0.007342 7C 2pz -0.030274 -0.337574 0.040180 -0.072624 0.641651 0.074983 7C 2px -0.758787 0.617128 -0.436307 -0.248402 0.217052 -0.106445 7C 2py -0.340985 0.078128 -0.131140 -0.209108 0.498434 -0.010386 7C 3pz -1.129644 1.212476 -2.701212 0.993650 -0.582659 1.133825 7C 3px -1.307476 0.639303 -1.313571 -0.038313 0.016231 -0.067625 7C 3py -1.371808 1.728058 -2.025996 0.397953 -0.206776 0.297109 7C 1dz2 -0.002221 -0.002759 0.000058 -0.009675 -0.004453 -0.002864 7C 1dxz 0.003059 -0.011061 0.002012 -0.010052 0.000896 -0.001005 7C 1dyz 0.000738 -0.000135 -0.000222 0.002529 -0.011959 -0.001554 7C 1dx2y2 -0.001061 0.007232 -0.002714 0.011030 0.002326 -0.001420 7C 1dxy 0.009115 -0.001734 0.004479 0.007816 -0.005267 -0.000361 7C 2dz2 -0.025655 0.282218 -0.190347 0.060412 -0.118607 0.067701 7C 2dxz 0.196220 -0.217188 0.103126 -0.074806 -0.001227 0.044332 7C 2dyz -0.115066 0.193950 -0.066240 0.197298 0.185241 0.127280 7C 2dx2y2 0.087595 0.046084 -0.220256 0.343367 -0.335567 -0.029128 7C 2dxy 0.473063 -0.148981 0.189443 0.346199 -0.185868 0.102012 7C 1f0 -0.008075 0.017158 -0.005001 0.009676 0.004571 0.005277 7C 1f+1 0.007571 0.015049 0.003931 0.027119 -0.002307 0.011246 7C 1f-1 0.008026 -0.000126 0.005210 0.011021 0.006388 0.009414 7C 1f+2 0.012474 -0.029794 0.013804 -0.021254 -0.001840 -0.010242 7C 1f-2 -0.008592 0.006901 -0.004274 -0.003859 0.004879 0.000397 7C 1f+3 0.012224 -0.013170 0.010455 0.001273 -0.000936 0.000683 7C 1f-3 0.021782 -0.006457 0.008532 0.026824 -0.006975 0.010775 8C 1s 0.002160 0.000472 -0.001104 0.000761 0.006184 0.002445 8C 2s 0.003416 0.000692 -0.002820 0.002700 0.016712 0.005346 8C 3s 0.052120 0.064639 0.036892 -0.137567 -0.098306 -0.042659 8C 4s -0.496691 -0.475779 -0.149780 0.726752 0.296326 0.251493 8C 5s -1.799404 -1.814133 0.498818 2.129758 -1.213502 1.993851 8C 1pz 0.039037 -0.032350 -0.119744 -0.037500 0.020874 0.007401 8C 1px 0.089424 0.010038 0.001948 -0.020311 0.024348 0.026311 8C 1py 0.046226 -0.012576 -0.037235 -0.027688 -0.077919 -0.063188 8C 2pz 0.337626 -0.100911 -0.412356 -0.393994 0.058508 0.028608 8C 2px 0.285823 0.091815 -0.202407 -0.186328 0.129020 0.114086 8C 2py 0.018599 -0.143080 -0.259259 0.079959 -0.308245 -0.335244 8C 3pz 0.338918 -0.109460 -0.372285 -0.314147 -0.167151 -0.105823 8C 3px 0.496645 0.483896 -0.226863 -0.142890 0.183087 0.041938 8C 3py -0.352542 -0.542968 -0.045279 0.499742 -0.648378 0.565982 8C 1dz2 -0.000026 -0.001626 -0.002875 0.000324 0.005640 -0.002406 8C 1dxz 0.001713 -0.001069 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0.026199 0.014705 0.016692 34O 2dxy -0.018798 0.044217 -0.019102 -0.026156 -0.010679 -0.013848 34O 1f0 0.000338 -0.002549 0.000783 -0.000925 0.000364 0.001601 34O 1f+1 -0.000287 0.002814 -0.000562 -0.004237 -0.001499 0.000525 34O 1f-1 0.001231 0.000008 0.001413 0.000360 0.000593 0.000315 34O 1f+2 0.000267 -0.000833 0.002870 -0.000429 -0.000386 0.001444 34O 1f-2 -0.001110 -0.002270 0.001520 0.002167 0.001140 0.001727 34O 1f+3 0.001014 0.005201 -0.003142 -0.005451 -0.000556 -0.001465 34O 1f-3 -0.000767 -0.003288 0.002329 0.002416 0.000141 -0.001312 35O 1s -0.012171 -0.005595 -0.012711 0.009735 0.003567 -0.005268 35O 2s -0.025064 -0.012686 -0.026583 0.021161 0.007307 -0.012532 35O 3s -0.031881 -0.000072 -0.036730 0.029877 0.008487 0.018788 35O 4s 0.686448 0.233441 0.749048 -0.484277 -0.174058 0.117296 35O 5s -3.070700 -0.787992 -2.494216 -0.518627 1.151508 -0.585500 35O 1pz 0.006123 -0.000278 -0.010834 0.053537 -0.042715 -0.001667 35O 1px 0.016623 -0.039635 0.038070 0.040538 0.007224 -0.031926 35O 1py -0.010573 0.035759 0.027128 0.043158 -0.004076 -0.027760 35O 2pz -0.020629 0.068377 -0.114674 0.157414 -0.154689 0.032218 35O 2px -0.111524 -0.099466 -0.008848 -0.054304 0.046974 -0.104435 35O 2py -0.121104 0.164363 -0.051217 0.025625 0.000695 -0.058415 35O 3pz 0.014590 -0.219420 0.734616 -1.059747 0.753083 -0.225384 35O 3px -1.546493 1.083232 -0.910907 -1.510748 0.652963 0.101167 35O 3py -0.072568 -0.503003 0.228076 -0.901512 0.574471 0.180125 35O 1dz2 -0.005004 0.002623 -0.001581 -0.003395 0.001605 -0.000375 35O 1dxz 0.001409 -0.002046 0.001130 0.003508 -0.000211 -0.000311 35O 1dyz 0.000575 -0.001820 -0.000609 0.003280 0.002066 -0.001979 35O 1dx2y2 0.009928 -0.004135 0.007070 0.003604 -0.003873 0.000323 35O 1dxy 0.005386 -0.002335 -0.000018 0.006199 -0.004356 -0.002353 35O 2dz2 0.055771 0.000070 0.001286 0.051562 -0.025051 0.012860 35O 2dxz 0.007108 0.017181 -0.004740 -0.027861 0.012790 -0.002333 35O 2dyz 0.011505 -0.022825 0.033626 0.020909 0.006847 -0.000054 35O 2dx2y2 -0.020932 0.010620 -0.020061 -0.027132 0.008117 -0.002946 35O 2dxy -0.017990 0.005921 -0.035757 -0.034935 0.011261 -0.008446 35O 1f0 0.001840 -0.002343 0.001911 0.000622 -0.000599 0.000043 35O 1f+1 0.001633 0.000975 0.000310 0.005387 -0.002865 0.002698 35O 1f-1 0.003292 -0.001822 -0.000817 0.002708 -0.003068 -0.001075 35O 1f+2 -0.001495 0.000958 -0.000506 -0.002282 0.000914 -0.000598 35O 1f-2 -0.000527 0.001140 -0.001033 0.001538 -0.000289 -0.000016 35O 1f+3 0.000105 0.001199 0.001989 0.001733 0.000657 0.000300 35O 1f-3 0.000904 0.001206 0.001133 0.004488 -0.000276 0.002617 252 253 254 255 256 257 0.95853 0.97451 0.97642 0.98861 0.99400 1.00301 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.001121 0.000601 -0.002345 -0.001735 0.002164 -0.000426 0Cu 2s -0.002670 0.000269 0.010517 0.007800 -0.007293 0.001666 0Cu 3s 0.010479 0.008465 -0.013549 -0.010038 0.016714 -0.002889 0Cu 4s 0.007080 -0.021102 -0.079845 -0.062872 0.047788 -0.011679 0Cu 5s 0.445426 0.168696 0.664065 1.189898 0.881754 -0.051317 0Cu 6s -0.615517 0.094043 -0.175854 0.394037 -0.475287 0.008652 0Cu 1pz -0.002994 0.001327 -0.005569 -0.001283 -0.005837 0.008931 0Cu 1px -0.005096 -0.003780 0.003453 0.005514 0.003486 0.003302 0Cu 1py 0.002136 0.005513 -0.001776 0.000485 0.003021 -0.006003 0Cu 2pz 0.009946 -0.004069 0.018414 0.003844 0.019474 -0.026357 0Cu 2px 0.015101 0.012654 -0.011699 -0.017975 -0.015986 -0.009591 0Cu 2py -0.005073 -0.017271 0.005629 -0.002124 -0.010391 0.017165 0Cu 3pz -0.011602 -0.001750 -0.016784 0.000614 -0.014977 -0.011249 0Cu 3px 0.006781 -0.011625 0.013060 0.011890 0.062946 -0.006242 0Cu 3py -0.021949 0.003256 -0.001270 0.007165 0.012904 0.016818 0Cu 1dz2 0.015899 0.017043 0.054998 -0.007284 -0.028613 0.026643 0Cu 1dxz 0.020675 0.025162 0.032607 0.022184 -0.018298 -0.042637 0Cu 1dyz -0.007604 -0.028312 -0.005739 0.011492 -0.057491 -0.028134 0Cu 1dx2y2 -0.027188 -0.044505 0.034387 -0.034678 0.024177 -0.035023 0Cu 1dxy 0.000847 -0.005372 0.003084 0.006238 0.016792 0.030839 0Cu 2dz2 0.009887 0.014838 0.047272 -0.014933 -0.013020 0.023798 0Cu 2dxz 0.015113 0.013721 0.022501 0.010883 -0.013426 -0.038715 0Cu 2dyz -0.008299 -0.004492 0.007489 0.001442 -0.036919 -0.019728 0Cu 2dx2y2 -0.017891 -0.023571 0.036440 -0.017096 0.012490 -0.026789 0Cu 2dxy 0.004979 0.008637 0.010219 0.006919 0.012478 0.027666 0Cu 3dz2 -0.051996 -0.086465 -0.248973 0.129361 0.005862 -0.127172 0Cu 3dxz -0.090423 -0.051730 -0.079911 -0.010975 0.035689 0.213410 0Cu 3dyz 0.047558 -0.037030 -0.110504 0.038380 0.137159 0.082938 0Cu 3dx2y2 0.108338 0.082106 -0.246797 0.020075 -0.003714 0.126461 0Cu 3dxy -0.039267 -0.083888 -0.102453 -0.051326 -0.059364 -0.160209 0Cu 4pz 0.206756 0.139682 0.127887 -0.086062 -0.057610 0.685713 0Cu 4px -0.466225 0.036735 0.047542 -0.064408 -1.012462 0.396645 0Cu 4py 0.903752 0.150176 0.001039 -0.171085 -0.156394 -0.770680 0Cu 4dz2 0.081962 0.117198 -0.138529 0.193987 0.404660 -0.085262 0Cu 4dxz 0.419129 0.301814 0.267580 -0.178717 0.927636 0.337076 0Cu 4dyz -0.199902 -0.475136 -0.499978 0.533789 -0.613014 0.593895 0Cu 4dx2y2 -0.609733 -0.244790 -1.120437 0.507345 -1.041644 0.152750 0Cu 4dxy 0.248483 -0.163155 -0.797786 0.274905 -0.190707 -0.211192 0Cu 1f0 0.000149 0.000011 0.000896 0.000841 0.001456 0.000345 0Cu 1f+1 0.000151 -0.000199 -0.001100 -0.000316 -0.001547 -0.000659 0Cu 1f-1 -0.000242 0.000259 -0.000160 -0.000045 -0.000230 0.000653 0Cu 1f+2 0.000570 0.000541 0.000166 -0.001431 -0.002419 0.000623 0Cu 1f-2 -0.000066 -0.000010 -0.000726 -0.000372 -0.000711 0.000493 0Cu 1f+3 0.000456 0.000279 -0.000249 -0.001595 -0.002717 -0.000348 0Cu 1f-3 -0.000511 0.000618 -0.000305 -0.000553 -0.001428 0.000040 1Cu 1s 0.001003 0.001546 0.001839 0.001328 0.002445 -0.000006 1Cu 2s 0.000178 -0.004231 -0.009269 -0.006559 -0.008640 -0.000472 1Cu 3s 0.013714 0.013492 0.008899 0.006682 0.018198 -0.000887 1Cu 4s -0.028836 0.014794 0.076618 0.056313 0.058938 0.006261 1Cu 5s 0.854555 -0.181284 -0.646219 -1.264794 0.721128 -0.077889 1Cu 6s 0.504529 0.151623 0.164781 -0.348158 -0.501245 0.083544 1Cu 1pz -0.001554 -0.003298 -0.005249 -0.002316 0.005075 0.012619 1Cu 1px -0.003655 0.005292 0.001959 0.005219 -0.002902 0.003939 1Cu 1py 0.004103 -0.005630 0.000273 0.001455 -0.003045 -0.001554 1Cu 2pz 0.005046 0.010648 0.017502 0.007232 -0.017032 -0.037873 1Cu 2px 0.011844 -0.017780 -0.006832 -0.017486 0.013973 -0.012054 1Cu 2py -0.011141 0.017637 -0.000806 -0.005263 0.010451 0.002855 1Cu 3pz -0.005713 -0.005249 -0.018159 -0.001565 0.013618 -0.010477 1Cu 3px -0.009431 0.017381 0.009920 0.017055 -0.060383 -0.000418 1Cu 3py -0.022665 -0.003123 0.000056 0.008929 -0.012814 0.023370 1Cu 1dz2 0.012754 -0.005553 -0.053749 0.009624 -0.031927 -0.023246 1Cu 1dxz 0.021069 0.008349 -0.034965 -0.019894 -0.023360 0.030426 1Cu 1dyz 0.008353 -0.022422 0.024769 -0.001040 -0.057210 0.014351 1Cu 1dx2y2 -0.032813 -0.054785 -0.019104 0.037574 0.025407 0.040721 1Cu 1dxy -0.033150 -0.006513 0.002068 -0.006387 0.016864 -0.059743 1Cu 2dz2 0.005484 -0.004121 -0.047897 0.015578 -0.015023 -0.020279 1Cu 2dxz 0.005625 0.002412 -0.023141 -0.008620 -0.016476 0.027786 1Cu 2dyz 0.007270 -0.005645 -0.000194 0.004949 -0.037339 0.009805 1Cu 2dx2y2 -0.011843 -0.036909 -0.026892 0.019561 0.011572 0.031140 1Cu 2dxy -0.025549 0.003600 -0.010278 -0.007735 0.011576 -0.051592 1Cu 3dz2 -0.024816 0.011900 0.263424 -0.124622 0.012474 0.106689 1Cu 3dxz -0.000291 -0.010945 0.082957 0.002866 0.044620 -0.148373 1Cu 3dyz -0.054831 0.001583 0.101765 -0.061820 0.142267 -0.039419 1Cu 3dx2y2 0.022138 0.180897 0.203405 -0.039223 0.012246 -0.157947 1Cu 3dxy 0.131182 -0.033581 0.115814 0.056778 -0.048598 0.279553 1Cu 4pz 0.106017 -0.066465 0.184726 -0.090676 0.050315 0.832522 1Cu 4px 0.093997 -0.029796 0.033762 -0.177443 0.996720 0.310218 1Cu 4py 1.042524 -0.137660 0.059721 -0.168754 0.157072 -0.736068 1Cu 4dz2 0.544506 0.141124 0.119713 -0.248994 0.394570 -0.079422 1Cu 4dxz 0.458132 0.176561 -0.381323 0.073038 0.900870 -0.474592 1Cu 4dyz 0.154917 -0.351695 0.774634 -0.423123 -0.563909 -0.792460 1Cu 4dx2y2 -0.684952 0.165369 1.154175 -0.372178 -0.971270 -0.026838 1Cu 4dxy -0.596003 0.106489 0.827317 -0.248006 -0.141213 0.116461 1Cu 1f0 -0.000257 0.000442 0.000900 0.000973 -0.001323 0.000544 1Cu 1f+1 0.000252 -0.000268 -0.001146 -0.000480 0.001405 -0.000652 1Cu 1f-1 -0.000157 -0.000304 -0.000085 -0.000038 0.000185 0.000636 1Cu 1f+2 0.000919 -0.000545 0.000333 -0.001595 0.002261 0.000250 1Cu 1f-2 -0.000040 -0.000326 -0.000679 -0.000425 0.000627 0.000451 1Cu 1f+3 0.000931 -0.000454 -0.000217 -0.001847 0.002505 -0.000670 1Cu 1f-3 -0.000097 -0.000734 -0.000175 -0.000658 0.001328 0.000236 2C 1s -0.005995 0.002681 -0.001961 -0.002220 0.003398 0.003401 2C 2s -0.016217 0.003756 -0.004837 -0.003503 0.010236 0.007722 2C 3s 0.108025 -0.050011 0.002593 -0.039197 0.008376 0.003853 2C 4s -0.357092 0.353362 0.028338 0.256679 -0.349718 -0.181347 2C 5s 0.775595 3.990992 0.059974 0.748325 -3.438407 -1.565679 2C 1pz 0.068835 -0.064871 0.042184 0.066960 -0.047940 -0.031435 2C 1px 0.035005 0.010648 0.029743 -0.071468 -0.043688 0.011651 2C 1py 0.031500 -0.098056 0.003028 0.014838 0.027813 -0.037214 2C 2pz 0.267974 -0.317660 0.058413 0.344231 -0.234789 -0.209952 2C 2px 0.102164 0.132939 0.568973 -0.002429 -0.165584 0.056196 2C 2py 0.093451 -0.492345 0.136975 0.216833 0.110837 -0.251168 2C 3pz 0.544487 0.858008 0.113122 0.614984 -0.811080 -0.646754 2C 3px 0.215347 0.412461 -0.019760 -0.643144 -0.668353 -0.029158 2C 3py -0.151712 0.065014 -0.111881 0.076683 -0.051661 -0.157353 2C 1dz2 0.003321 0.003420 -0.006897 -0.001590 0.002129 -0.002299 2C 1dxz -0.000890 0.002423 0.002458 0.001958 0.001331 -0.000834 2C 1dyz -0.002639 0.008561 0.002069 -0.002193 -0.004331 0.002854 2C 1dx2y2 0.005474 -0.000644 0.003888 -0.001377 -0.002399 0.000531 2C 1dxy 0.001283 0.002458 -0.000547 0.001138 -0.002494 0.000138 2C 2dz2 0.250301 -0.606451 0.343188 0.408421 0.139580 -0.214281 2C 2dxz 0.050436 -0.508037 -0.352021 -0.137900 0.158696 -0.148525 2C 2dyz 0.436899 -0.514060 0.370630 0.159109 -0.112769 -0.056450 2C 2dx2y2 0.112841 0.483657 0.250400 -0.304198 -0.361608 0.123388 2C 2dxy 0.174528 -0.068897 -0.489495 0.136023 -0.106863 -0.076454 2C 1f0 -0.000062 0.004566 0.021027 -0.005922 -0.006074 0.003395 2C 1f+1 0.012112 -0.007583 -0.007353 0.010482 -0.007264 -0.002604 2C 1f-1 0.003550 -0.015440 -0.002961 0.011854 -0.002683 -0.009441 2C 1f+2 -0.014574 -0.000537 -0.019505 -0.000346 0.016605 -0.001762 2C 1f-2 -0.012629 0.015378 -0.001081 -0.003289 -0.002451 0.000927 2C 1f+3 0.014399 -0.028827 0.016827 0.006701 0.005639 -0.004506 2C 1f-3 -0.001578 0.030382 0.007959 -0.008728 -0.018752 0.008471 3C 1s 0.004317 -0.001754 -0.000690 0.001396 -0.002769 0.005203 3C 2s 0.011098 -0.003568 -0.002157 0.002633 -0.002879 0.004944 3C 3s -0.064303 0.055258 0.001888 0.012578 -0.058415 0.205500 3C 4s 0.297324 -0.321374 0.060393 -0.096525 0.271879 -1.188344 3C 5s 0.397804 -2.429415 0.611692 -0.101832 -2.667317 -1.837640 3C 1pz 0.041131 0.037578 0.020225 0.020026 0.063115 -0.131801 3C 1px 0.003471 0.018805 -0.035260 -0.060469 0.015167 -0.074710 3C 1py 0.167299 -0.049194 -0.007179 0.018140 -0.066957 0.081155 3C 2pz 0.203145 0.197563 0.155194 -0.134608 0.463507 -0.855414 3C 2px -0.028561 0.024769 -0.340681 0.174603 0.219700 -0.511335 3C 2py 0.694450 -0.145586 -0.043039 0.222087 -0.559739 0.991004 3C 3pz 0.176144 -0.229882 0.161100 0.304244 0.086094 -0.933241 3C 3px -0.015216 -0.206976 -0.115891 -0.655215 -0.146904 -0.583647 3C 3py 0.076296 0.507728 -0.241141 0.077857 0.367262 0.802062 3C 1dz2 -0.005229 0.000498 -0.001877 -0.000748 0.000633 -0.002551 3C 1dxz 0.001118 -0.001495 0.001584 0.000264 -0.000671 -0.000597 3C 1dyz 0.003596 0.002799 -0.001249 0.001317 0.004814 -0.010508 3C 1dx2y2 -0.011215 0.003648 -0.002272 -0.000036 0.002195 0.003329 3C 1dxy -0.002500 0.003540 0.003827 -0.004816 0.003759 -0.001796 3C 2dz2 0.400010 -0.167348 -0.330693 0.215817 -0.142799 -0.090841 3C 2dxz 0.111336 0.211520 0.377087 -0.146689 0.371882 -0.552629 3C 2dyz 0.867403 -0.254133 0.134674 -0.024227 -0.529840 0.628219 3C 2dx2y2 0.049146 -0.325178 0.213972 -0.119619 -0.574172 0.850854 3C 2dxy 0.342290 -0.234499 -0.029820 0.496905 -0.365692 0.573996 3C 1f0 -0.000089 -0.005706 0.011060 -0.001980 -0.016007 0.033581 3C 1f+1 0.002610 -0.019494 -0.008691 0.005730 -0.028065 0.035403 3C 1f-1 0.017490 -0.008646 -0.000997 0.004587 -0.011197 0.011027 3C 1f+2 -0.012563 0.007413 -0.000147 -0.000771 0.002798 0.009719 3C 1f-2 0.031449 -0.007251 0.003882 0.003954 -0.013805 0.015952 3C 1f+3 -0.013485 0.003216 0.021611 -0.008179 0.006956 -0.004784 3C 1f-3 0.028983 -0.006884 0.008747 0.004097 -0.012488 0.012758 4C 1s 0.003984 0.008098 -0.002824 0.005521 -0.003212 -0.008321 4C 2s 0.008185 0.025133 -0.009895 0.011933 -0.007151 -0.019975 4C 3s 0.027647 -0.374167 0.177514 0.110492 0.000185 -0.030910 4C 4s -0.279809 2.085043 -0.767580 -1.187053 -0.771627 0.803130 4C 5s -0.313388 -3.072015 0.615757 -1.122805 1.402537 1.986982 4C 1pz -0.009938 -0.036864 -0.013121 -0.010545 -0.000751 0.009601 4C 1px 0.007062 -0.000300 0.083507 0.042197 0.019146 0.015035 4C 1py -0.050368 -0.024879 0.040028 0.008162 0.014807 -0.008763 4C 2pz 0.378042 -0.783141 0.229392 0.381936 -0.090593 -0.120425 4C 2px 0.232949 -0.208967 -0.123980 -0.217542 0.043936 -0.027792 4C 2py 0.289091 -0.501676 0.096531 0.126906 -0.033229 -0.077906 4C 3pz -0.950805 2.908883 -0.074741 0.258645 -2.232728 -0.318225 4C 3px 0.144191 0.125138 -0.640188 -0.043012 -0.007138 -0.181897 4C 3py 0.340006 2.168574 -0.135951 0.101904 -1.822562 -0.738603 4C 1dz2 -0.002549 -0.002719 0.001457 0.005212 -0.000156 -0.000416 4C 1dxz -0.001362 -0.002649 0.000588 0.000499 0.003050 -0.003733 4C 1dyz 0.014006 0.001935 0.005549 0.006229 -0.005692 -0.005083 4C 1dx2y2 -0.003702 0.004041 -0.000002 -0.001981 -0.001679 0.003821 4C 1dxy 0.004689 0.001430 -0.008106 -0.009006 -0.004564 -0.000754 4C 2dz2 -0.143398 -0.007750 0.023700 -0.056725 0.024719 0.113578 4C 2dxz -0.019801 0.013271 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0.381237 0.422022 -2.665154 2.770513 8C 1pz 0.052489 -0.022173 0.035964 0.024024 -0.056886 -0.126197 8C 1px 0.017663 -0.034171 -0.023312 -0.057759 -0.022872 -0.068912 8C 1py 0.158356 0.040533 -0.037110 0.002957 0.065844 0.112038 8C 2pz 0.262109 -0.109336 0.249554 -0.087650 -0.450234 -0.847948 8C 2px 0.017894 -0.136473 -0.286245 0.202931 -0.216935 -0.542973 8C 2py 0.610443 0.105256 -0.180098 0.126504 0.555739 1.204186 8C 3pz 0.144120 0.303869 0.060453 0.275421 -0.040167 -0.939785 8C 3px -0.007958 0.110204 -0.175736 -0.683087 0.083580 -0.619096 8C 3py 0.422168 -0.574487 -0.058928 0.099850 -0.372115 1.116718 8C 1dz2 0.004512 0.001412 0.001393 0.000495 0.000873 0.002674 8C 1dxz -0.000098 -0.002009 -0.000808 0.000057 -0.000800 0.000006 8C 1dyz -0.004669 0.002722 -0.000125 -0.001633 0.004558 0.009107 8C 1dx2y2 0.010152 0.004305 0.000193 -0.000794 0.002232 -0.001426 8C 1dxy 0.001374 0.002018 -0.005143 0.004240 0.003888 0.001770 8C 2dz2 -0.394080 -0.031010 0.389998 -0.177905 -0.137212 0.021851 8C 2dxz -0.154191 0.036094 -0.454585 0.119053 0.346031 0.502770 8C 2dyz -0.755284 -0.263654 0.039679 0.121408 -0.515278 -0.786741 8C 2dx2y2 0.075369 -0.355728 -0.031446 0.190697 -0.560454 -0.805343 8C 2dxy -0.215958 -0.222057 0.162210 -0.436224 -0.401681 -0.612483 8C 1f0 -0.003732 0.009347 0.006317 -0.003759 0.016660 0.033993 8C 1f+1 -0.003067 0.013415 -0.017375 0.002772 0.026844 0.031036 8C 1f-1 0.014712 0.007385 -0.005852 0.002511 0.011301 0.013745 8C 1f+2 -0.010757 -0.007116 0.002815 0.000174 -0.003294 0.010105 8C 1f-2 0.026481 0.007437 -0.001271 0.000668 0.013386 0.022423 8C 1f+3 -0.014237 0.005270 0.022439 -0.006972 -0.006309 -0.009951 8C 1f-3 0.025585 0.009751 0.003532 0.001079 0.013038 0.018587 9C 1s 0.006390 0.003412 0.000336 0.001355 0.003679 -0.001754 9C 2s 0.016798 0.005609 0.001996 0.001416 0.010792 -0.004087 9C 3s -0.073603 -0.046346 0.010443 0.038670 0.012341 0.013316 9C 4s 0.153175 0.313078 -0.096756 -0.201063 -0.378387 0.012331 9C 5s -1.107123 3.693984 -1.250534 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29O 1f-3 0.000852 0.001094 -0.000697 0.000520 0.000737 -0.000077 30O 1s -0.000735 -0.005525 0.014224 -0.006897 0.002044 0.000131 30O 2s -0.002753 -0.013235 0.030685 -0.015806 0.002433 -0.000372 30O 3s 0.016683 0.011436 0.026183 0.008445 0.038938 0.021639 30O 4s -0.056240 0.153276 -0.750883 0.265008 -0.391719 -0.005896 30O 5s 1.013264 0.015674 2.112614 -1.160125 1.537857 -1.166882 30O 1pz 0.013480 0.012561 -0.006719 -0.058149 -0.006331 -0.000888 30O 1px 0.023190 -0.007830 0.007495 0.009816 -0.042622 0.028162 30O 1py -0.054410 -0.021096 0.009159 0.043872 -0.026643 0.020711 30O 2pz 0.018656 -0.019406 -0.099967 -0.073583 -0.098926 0.009935 30O 2px 0.108785 -0.030103 0.031016 -0.056915 -0.076721 -0.031587 30O 2py -0.156483 -0.006276 0.061450 0.071135 0.024440 0.080859 30O 3pz -0.842500 0.236552 0.494776 0.196143 0.106739 0.833736 30O 3px 0.147089 0.227503 0.302830 -0.339040 0.965339 -0.621416 30O 3py 1.215572 0.017994 -0.294112 -0.782965 0.128056 -1.339343 30O 1dz2 0.000745 -0.001047 0.001474 -0.006396 0.000508 -0.000045 30O 1dxz 0.006725 -0.002716 0.000320 0.000229 0.002175 -0.004816 30O 1dyz 0.002099 0.001505 0.003259 -0.000366 0.004581 -0.004104 30O 1dx2y2 -0.001041 0.002350 0.000100 -0.001030 0.002442 -0.000479 30O 1dxy -0.003262 0.000351 -0.001381 0.007240 -0.002719 0.004360 30O 2dz2 0.005100 -0.008188 -0.003480 -0.005118 -0.002349 0.008984 30O 2dxz -0.001756 -0.011940 -0.016047 0.037171 -0.025474 0.022795 30O 2dyz -0.014572 -0.000363 0.033360 0.006083 0.003891 0.037765 30O 2dx2y2 0.003008 0.005156 -0.021317 -0.011672 0.008720 -0.022384 30O 2dxy 0.026716 0.012129 0.020208 -0.008279 0.016287 -0.020956 30O 1f0 -0.001982 0.000343 -0.001664 0.000958 0.002533 -0.002634 30O 1f+1 0.001089 -0.000589 0.000151 0.001690 -0.000159 0.000244 30O 1f-1 0.000721 0.000567 0.001746 0.001058 0.000822 -0.000185 30O 1f+2 -0.001266 -0.000300 -0.000511 0.000775 -0.001195 0.002524 30O 1f-2 -0.001672 -0.000868 -0.000938 0.001556 -0.002051 0.002281 30O 1f+3 0.000421 0.000905 0.002470 -0.002699 -0.000795 0.001891 30O 1f-3 -0.001760 -0.000334 -0.001280 0.002365 -0.002206 0.003931 31O 1s -0.003204 -0.009817 -0.010589 0.007408 0.001866 -0.002420 31O 2s -0.006566 -0.022333 -0.022371 0.017258 0.002165 -0.004073 31O 3s -0.007626 0.000735 -0.026585 -0.013463 0.036224 -0.036928 31O 4s 0.162404 0.398936 0.613925 -0.246945 -0.368523 0.177884 31O 5s -1.225268 -0.693877 -1.948769 1.028713 1.495225 0.729302 31O 1pz -0.006365 -0.017497 -0.000333 -0.054820 0.000583 -0.001493 31O 1px 0.027044 0.008104 0.000152 0.005896 0.043309 0.031796 31O 1py -0.023537 0.025304 -0.002130 0.038577 0.030422 0.022345 31O 2pz -0.012565 -0.027198 -0.101660 -0.078827 0.083390 0.006056 31O 2px 0.116624 0.031024 0.014985 -0.064547 0.072471 -0.040903 31O 2py -0.099659 0.035420 0.055499 0.074632 -0.014500 0.073356 31O 3pz -0.631592 -0.025513 0.545643 0.204072 -0.051546 0.862232 31O 3px 0.065325 -0.072348 0.401114 -0.231430 -0.970742 -0.540124 31O 3py 0.913506 -0.168730 -0.248745 -0.775472 -0.223939 -1.293681 31O 1dz2 -0.000163 -0.001100 -0.000921 0.006295 0.001129 0.000448 31O 1dxz -0.005604 -0.002699 0.000925 -0.000158 0.002150 0.004181 31O 1dyz 0.000544 -0.000025 -0.003813 -0.000320 0.004326 0.004234 31O 1dx2y2 0.001311 0.002145 -0.001335 0.000587 0.002444 0.001028 31O 1dxy 0.002756 0.000434 0.001207 -0.007021 -0.003407 -0.003470 31O 2dz2 0.000247 -0.005929 0.006278 0.005031 -0.001286 -0.005348 31O 2dxz -0.000337 -0.007107 0.020972 -0.033004 -0.027097 -0.022055 31O 2dyz 0.023842 -0.013465 -0.029586 -0.007636 0.001268 -0.037183 31O 2dx2y2 -0.008646 0.013345 0.016356 0.010950 0.011385 0.021355 31O 2dxy -0.020337 0.002990 -0.025069 0.004785 0.015018 0.023306 31O 1f0 -0.001084 -0.000847 -0.001068 0.001330 -0.002465 -0.002818 31O 1f+1 0.001064 0.000749 -0.000010 0.001606 0.000366 -0.000216 31O 1f-1 0.001066 0.000305 0.001825 0.001048 -0.000557 0.000073 31O 1f+2 -0.000421 0.000126 -0.000689 0.000573 0.001150 0.002687 31O 1f-2 -0.001842 0.000452 -0.001503 0.001350 0.002049 0.002746 31O 1f+3 0.000421 -0.000042 0.002655 -0.002775 0.000672 0.001719 31O 1f-3 -0.002001 -0.000125 -0.001640 0.002041 0.002245 0.004535 32O 1s 0.010176 -0.000314 -0.005776 -0.006861 0.010017 -0.002432 32O 2s 0.022810 -0.000594 -0.013238 -0.016621 0.019858 -0.005315 32O 3s 0.002473 -0.000744 0.003182 0.020733 0.049718 -0.002717 32O 4s -0.455480 0.014567 0.218981 0.188712 -0.742015 0.135053 32O 5s 1.160292 0.018012 -0.539407 -0.255266 1.963209 -0.389893 32O 1pz 0.008107 0.008431 -0.019767 -0.007694 0.009306 -0.021135 32O 1px -0.032203 -0.006655 0.014528 0.049409 -0.028671 0.001131 32O 1py -0.005022 -0.006912 -0.012361 0.020308 0.003431 0.025442 32O 2pz 0.030712 -0.027794 -0.050510 -0.009516 0.054297 -0.014823 32O 2px -0.081887 0.006410 0.036763 0.093121 -0.168176 0.031201 32O 2py 0.007845 -0.024053 -0.036530 0.026127 0.021046 0.003947 32O 3pz -0.129668 0.082452 0.407409 -0.105797 -0.259108 -0.215154 32O 3px 0.246998 -0.107864 -0.227627 -0.111771 0.648599 -0.221586 32O 3py -0.008149 0.148572 0.213091 -0.177625 0.291429 0.012472 32O 1dz2 -0.002054 -0.000900 -0.001549 0.002176 -0.002577 0.000048 32O 1dxz -0.000747 -0.000651 0.001521 0.000550 -0.000946 0.000319 32O 1dyz -0.000403 -0.000741 -0.001457 0.000911 -0.000504 0.001501 32O 1dx2y2 0.000158 0.001214 0.000852 -0.001028 -0.002295 0.000248 32O 1dxy 0.002430 0.000443 0.000706 -0.000781 0.000296 -0.001587 32O 2dz2 -0.001050 0.005835 0.014422 0.005783 0.008657 -0.032328 32O 2dxz 0.004573 0.004416 0.020725 -0.007418 0.022052 0.020435 32O 2dyz 0.003925 -0.013944 -0.003914 0.006300 0.006652 0.020328 32O 2dx2y2 -0.000705 0.031033 0.021943 0.000354 -0.065961 0.022165 32O 2dxy -0.002794 0.013253 0.008737 -0.007603 -0.012435 -0.028838 32O 1f0 0.000793 -0.001622 -0.001230 -0.000158 0.001100 -0.000726 32O 1f+1 -0.000467 0.000561 0.000804 0.000371 -0.000821 -0.000692 32O 1f-1 0.000161 -0.001492 -0.000452 0.000785 0.000540 -0.000364 32O 1f+2 -0.000745 0.001270 0.001240 0.000259 -0.001282 0.000553 32O 1f-2 0.000235 0.000800 0.000154 0.000190 0.000959 0.000915 32O 1f+3 -0.000669 0.000134 -0.000266 0.000668 -0.000733 -0.000897 32O 1f-3 0.000656 -0.001257 -0.000173 0.000661 -0.000699 0.000347 33O 1s -0.003631 0.003496 0.009559 -0.000984 0.013002 0.002305 33O 2s -0.008578 0.008823 0.020863 -0.001151 0.026052 0.004857 33O 3s 0.007352 -0.013738 0.010532 -0.021508 0.067300 0.004249 33O 4s 0.132739 -0.034552 -0.435961 0.186180 -0.927620 -0.135284 33O 5s -0.298048 -0.380550 1.314606 -0.528816 2.424179 0.722608 33O 1pz -0.036776 -0.007417 -0.051689 -0.037674 0.012489 0.014117 33O 1px 0.004517 -0.013915 0.009752 0.020296 0.023679 -0.009493 33O 1py -0.027877 -0.039821 -0.028828 -0.035034 0.021884 0.007469 33O 2pz -0.092132 -0.057664 -0.113643 -0.076983 0.065613 0.022713 33O 2px 0.030128 -0.025577 -0.047185 0.003613 0.068453 -0.029318 33O 2py -0.053313 -0.106723 -0.029658 -0.097281 0.085289 0.007857 33O 3pz 0.579119 0.188117 0.773075 0.470554 -0.105877 0.343405 33O 3px -0.097849 0.222372 0.054577 -0.040959 -0.777878 -0.375744 33O 3py 0.078821 0.382427 -0.068033 0.138810 -0.423055 0.226901 33O 1dz2 -0.000024 0.000989 -0.004001 -0.002404 0.000339 0.000012 33O 1dxz 0.002098 0.001200 0.004656 0.001134 0.004883 0.002432 33O 1dyz 0.001231 0.000927 0.000542 0.005661 0.001058 -0.001480 33O 1dx2y2 -0.000134 -0.003605 0.000055 -0.001553 -0.003185 -0.002447 33O 1dxy -0.000917 -0.002836 -0.000470 -0.003429 0.001571 0.000991 33O 2dz2 0.006564 0.008397 -0.003988 -0.016614 -0.010245 -0.001184 33O 2dxz -0.009094 0.009644 -0.004286 -0.011143 0.006844 -0.009343 33O 2dyz 0.009304 -0.013034 -0.015939 0.016605 0.000671 -0.005592 33O 2dx2y2 0.005792 -0.019374 0.010914 0.013222 0.003315 -0.001948 33O 2dxy -0.011048 -0.021790 -0.009996 -0.011591 0.014205 -0.004223 33O 1f0 0.000558 0.000445 -0.001548 0.000468 0.000467 0.000230 33O 1f+1 -0.000308 0.000844 -0.003136 -0.001256 -0.000075 -0.000421 33O 1f-1 -0.001298 -0.002271 -0.003151 -0.001378 0.001463 -0.000938 33O 1f+2 0.000528 -0.001550 0.001048 0.001183 -0.000815 0.000175 33O 1f-2 0.000068 0.000611 -0.002449 0.000890 -0.000898 0.000098 33O 1f+3 0.000306 -0.001623 -0.001966 -0.001021 -0.000192 -0.000382 33O 1f-3 -0.000077 -0.000211 0.000003 0.000466 0.001706 0.000302 34O 1s -0.001401 -0.005623 0.011664 -0.007050 -0.000948 -0.000916 34O 2s -0.002566 -0.012533 0.024657 -0.015943 -0.002654 -0.001048 34O 3s -0.008819 -0.004997 0.030379 0.002901 0.008502 -0.031172 34O 4s 0.079022 0.256419 -0.642161 0.272343 -0.095012 0.054221 34O 5s -0.490453 -0.386136 1.726470 -0.969645 0.718636 1.263746 34O 1pz -0.009599 0.009184 -0.025775 0.031688 0.028269 0.014790 34O 1px -0.032763 -0.028483 0.003628 0.045321 -0.051805 -0.024799 34O 1py -0.010700 0.003921 0.002004 -0.036212 -0.007616 0.008443 34O 2pz -0.007377 0.044414 -0.007071 0.076968 0.068696 -0.000345 34O 2px -0.049756 -0.031554 0.065377 0.017142 -0.035479 0.037172 34O 2py -0.062209 -0.006636 -0.026269 -0.097512 -0.045961 0.057701 34O 3pz -0.208362 -0.229605 -0.329326 0.162316 -0.421202 0.073146 34O 3px -0.177958 -0.028028 -0.197426 -0.366106 0.746256 1.714039 34O 3py 0.254350 0.106980 0.289458 0.583583 0.108987 -0.935196 34O 1dz2 -0.002620 -0.002143 -0.000067 -0.002041 0.000678 0.005319 34O 1dxz 0.001081 -0.002447 0.000278 -0.006548 -0.001749 -0.000216 34O 1dyz 0.001745 0.000514 0.001878 0.002898 0.000350 0.001165 34O 1dx2y2 0.000610 0.002357 -0.001456 0.000982 -0.002152 -0.005661 34O 1dxy 0.002039 0.001121 0.001565 -0.004625 0.003761 0.005367 34O 2dz2 -0.007725 -0.015278 0.003838 0.004363 -0.004122 -0.020293 34O 2dxz -0.000425 -0.009181 0.006225 -0.011475 -0.010140 0.001259 34O 2dyz 0.008921 -0.011220 0.038902 -0.001018 -0.016505 -0.007681 34O 2dx2y2 -0.010635 0.000783 0.008401 -0.027996 0.016721 0.060284 34O 2dxy 0.015959 0.002737 -0.008181 -0.010632 0.003966 -0.020331 34O 1f0 0.000849 0.000331 0.000426 -0.001763 0.000163 0.001104 34O 1f+1 -0.000555 -0.001040 0.000222 -0.000630 -0.002979 -0.003411 34O 1f-1 -0.000525 0.000245 -0.000783 -0.000802 0.000537 -0.000114 34O 1f+2 -0.001309 0.001270 0.001973 -0.001003 -0.001278 -0.002295 34O 1f-2 -0.000384 -0.000337 0.001456 -0.002085 -0.001470 0.000777 34O 1f+3 0.001911 -0.000517 -0.001439 0.001627 -0.002846 -0.006181 34O 1f-3 -0.000997 0.001788 0.002106 -0.002595 0.000982 0.000454 35O 1s -0.003174 0.001647 -0.013429 -0.000954 0.008587 0.001504 35O 2s -0.007165 0.002659 -0.030934 -0.003015 0.017890 0.003645 35O 3s -0.001443 0.024351 0.014492 0.019994 0.036074 -0.005217 35O 4s 0.148500 -0.164873 0.473029 -0.027706 -0.577610 -0.036281 35O 5s -0.054359 -0.020606 -1.159854 -0.527655 1.254844 0.346159 35O 1pz -0.042146 -0.019338 0.017722 0.017738 0.024980 0.022188 35O 1px -0.027437 0.044494 0.008587 0.035638 -0.019564 0.016310 35O 1py -0.045984 -0.006898 0.045896 0.040441 0.018873 0.010713 35O 2pz -0.107303 -0.031364 0.048185 0.075071 0.061914 0.005274 35O 2px -0.046458 0.055108 -0.038636 0.006906 -0.074081 0.040496 35O 2py -0.104885 -0.057355 0.038355 0.097212 0.028687 0.002963 35O 3pz 0.671896 -0.001233 -0.244199 -0.636852 -0.365260 0.050665 35O 3px 0.672362 -0.497547 -0.232328 -0.913288 0.352089 -0.049967 35O 3py 0.596904 0.255467 0.058812 -0.589726 -0.062131 0.188437 35O 1dz2 0.003486 -0.000440 -0.001545 -0.002027 0.001794 -0.000485 35O 1dxz -0.000366 0.003667 0.000716 0.004440 -0.001235 -0.000287 35O 1dyz 0.000597 0.000124 0.001919 -0.001006 0.002580 0.000642 35O 1dx2y2 -0.002825 -0.001407 0.004538 0.008113 -0.002180 -0.000327 35O 1dxy -0.002018 -0.001618 -0.000884 0.000541 -0.002200 -0.000514 35O 2dz2 -0.008003 -0.004224 0.005592 0.016241 0.012203 0.008682 35O 2dxz 0.006222 0.017275 -0.023405 0.024105 -0.020432 -0.010292 35O 2dyz 0.009138 -0.019403 0.031411 -0.009516 0.018856 0.006965 35O 2dx2y2 0.006759 -0.025851 -0.007923 -0.008478 0.003920 -0.003010 35O 2dxy 0.027343 -0.027340 -0.019315 -0.032273 0.004246 0.000747 35O 1f0 0.000069 0.002228 0.002702 -0.000040 0.000358 -0.000629 35O 1f+1 0.000042 0.001574 0.001849 0.000971 0.001061 0.000140 35O 1f-1 -0.001197 0.001339 0.003773 0.000305 0.000724 0.000279 35O 1f+2 0.001329 0.000021 -0.002000 -0.001125 -0.001950 0.000312 35O 1f-2 -0.000951 -0.001648 0.000706 -0.000245 0.001771 0.000327 35O 1f+3 -0.000856 0.001214 0.001124 0.002255 -0.000359 -0.000749 35O 1f-3 -0.000768 0.002995 0.000300 -0.000067 0.000279 0.000531 258 259 260 261 262 263 1.00394 1.00569 1.01855 1.02027 1.02078 1.02482 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.001706 0.000264 0.001031 -0.000285 -0.002882 -0.002376 0Cu 2s 0.004761 -0.000867 -0.002529 0.002382 0.016428 0.008354 0Cu 3s -0.014812 0.002065 0.009543 0.000221 -0.010778 -0.017687 0Cu 4s -0.022121 0.004045 0.008579 -0.024500 -0.147479 -0.053298 0Cu 5s -0.479107 0.171314 -0.052469 0.437242 0.139631 0.817472 0Cu 6s 0.321409 0.114753 -0.175368 -0.442460 -0.752921 -0.405238 0Cu 1pz -0.016530 0.007170 -0.006122 0.013231 0.004714 -0.009936 0Cu 1px -0.004330 -0.002060 -0.006221 -0.000909 -0.012315 -0.007764 0Cu 1py -0.011790 0.010652 0.017753 0.012051 -0.004711 0.022027 0Cu 2pz 0.052049 -0.020465 0.022405 -0.040829 -0.013832 0.031006 0Cu 2px 0.015431 0.006313 0.018790 0.002373 0.032490 0.025646 0Cu 2py 0.038486 -0.031981 -0.055767 -0.040947 0.015025 -0.069655 0Cu 3pz -0.011411 -0.019667 -0.050269 -0.004235 -0.005233 0.000026 0Cu 3px -0.024945 -0.001401 0.003084 0.002471 0.064258 -0.015878 0Cu 3py -0.024509 -0.008480 0.005054 0.051593 -0.006961 0.010524 0Cu 1dz2 0.020838 0.026954 0.032647 0.016519 0.017037 0.035076 0Cu 1dxz -0.049326 -0.044116 -0.042624 0.014771 0.035014 -0.011824 0Cu 1dyz -0.044692 0.009952 0.000858 -0.030925 0.013172 -0.052128 0Cu 1dx2y2 0.020946 -0.010232 -0.022485 -0.049308 -0.042221 -0.080384 0Cu 1dxy -0.101972 -0.048232 0.020390 0.060599 -0.028178 0.100871 0Cu 2dz2 0.017540 0.020787 0.020617 0.007464 0.000317 0.022550 0Cu 2dxz -0.041676 -0.037615 -0.026274 0.008287 0.006615 -0.017272 0Cu 2dyz -0.033399 0.006316 -0.001607 -0.024043 0.001430 -0.049077 0Cu 2dx2y2 0.015657 -0.006829 -0.015996 -0.030425 -0.007920 -0.065979 0Cu 2dxy -0.084411 -0.041301 0.020547 0.043421 -0.014708 0.091452 0Cu 3dz2 -0.090431 -0.100345 -0.092615 -0.022257 0.064839 -0.100401 0Cu 3dxz 0.242200 0.198432 0.106113 -0.051296 0.045566 0.122288 0Cu 3dyz 0.154754 -0.016134 0.026408 0.127560 0.046859 0.285347 0Cu 3dx2y2 -0.115388 0.032149 0.097452 0.140148 -0.058685 0.337842 0Cu 3dxy 0.421887 0.219893 -0.122952 -0.211082 0.028227 -0.513297 0Cu 4pz -0.462557 0.887039 0.951408 0.830027 -0.186207 -0.466741 0Cu 4px 0.312976 0.013337 -0.134822 0.133924 -0.675061 -0.225393 0Cu 4py 0.139808 0.760537 0.946645 -0.728679 0.234299 0.847484 0Cu 4dz2 -0.517719 0.022898 0.749926 0.257782 1.829568 -0.316267 0Cu 4dxz -0.679111 0.346038 0.015561 0.744994 2.426151 -0.081915 0Cu 4dyz -0.666779 0.539760 0.328086 0.296339 0.670112 0.303445 0Cu 4dx2y2 0.402549 0.387122 -0.659299 -1.097394 -3.377391 -0.428990 0Cu 4dxy -0.236194 0.817774 0.236353 0.288026 -0.840529 -0.337112 0Cu 1f0 -0.000464 0.000764 0.002204 0.000721 0.001916 -0.001574 0Cu 1f+1 0.000134 -0.000146 0.000091 -0.000757 -0.001465 -0.000048 0Cu 1f-1 -0.000186 -0.000609 -0.000758 0.002105 -0.000013 -0.000403 0Cu 1f+2 0.001615 0.000367 0.000876 0.000030 -0.003173 0.000148 0Cu 1f-2 0.000092 -0.000633 -0.000318 0.001004 -0.001400 0.000460 0Cu 1f+3 0.001055 -0.000693 -0.001467 -0.000438 -0.002851 0.000311 0Cu 1f-3 -0.000634 -0.000820 -0.000700 -0.000686 -0.002376 0.002054 1Cu 1s -0.001606 -0.000150 0.001711 0.000518 0.002365 -0.002522 1Cu 2s 0.004282 0.000540 -0.006571 -0.002320 -0.014833 0.009211 1Cu 3s -0.014273 -0.001091 0.011796 0.003011 0.006548 -0.018191 1Cu 4s -0.018119 -0.002474 0.045513 0.018281 0.138925 -0.061009 1Cu 5s -0.531553 -0.144025 -0.089345 0.372979 -0.193602 0.816074 1Cu 6s 0.326351 -0.134494 0.008562 -0.213125 0.840376 -0.450711 1Cu 1pz 0.013339 0.006635 0.007367 -0.011409 0.007473 0.009975 1Cu 1px 0.002880 -0.002151 0.003247 -0.002653 -0.012762 0.008353 1Cu 1py 0.013394 0.010019 -0.017959 -0.012340 0.001901 -0.021962 1Cu 2pz -0.042307 -0.018794 -0.025940 0.035457 -0.021580 -0.031109 1Cu 2px -0.011215 0.006691 -0.010878 0.006979 0.034021 -0.027198 1Cu 2py -0.042990 -0.029880 0.056065 0.041767 -0.006577 0.069458 1Cu 3pz 0.011789 -0.019711 0.046798 0.001845 -0.018094 -0.000299 1Cu 3px 0.027603 -0.002513 0.011476 0.016457 0.061170 0.012719 1Cu 3py 0.019214 -0.010433 -0.000738 -0.050852 0.008118 -0.010614 1Cu 1dz2 0.024470 -0.028011 0.026864 0.010465 -0.027012 0.036744 1Cu 1dxz -0.059473 0.046928 -0.050567 0.004763 -0.029073 -0.008913 1Cu 1dyz -0.051005 -0.007056 -0.000068 -0.033744 -0.006339 -0.052701 1Cu 1dx2y2 0.011930 0.009247 -0.010104 -0.034648 0.053883 -0.081115 1Cu 1dxy -0.086770 0.052842 0.022251 0.065871 0.010885 0.100463 1Cu 2dz2 0.021225 -0.021670 0.019420 0.006652 -0.006251 0.023180 1Cu 2dxz -0.049990 0.040123 -0.027672 0.006448 -0.004505 -0.015905 1Cu 2dyz -0.038500 -0.003836 -0.000854 -0.024068 0.003611 -0.050224 1Cu 2dx2y2 0.007582 0.006377 -0.013081 -0.026665 0.016076 -0.065413 1Cu 2dxy -0.071869 0.044845 0.020582 0.045430 0.002392 0.091301 1Cu 3dz2 -0.111514 0.104630 -0.102684 -0.037173 -0.037785 -0.100020 1Cu 3dxz 0.283634 -0.213712 0.095475 -0.064009 -0.039219 0.118526 1Cu 3dyz 0.180245 0.003218 0.011803 0.113678 -0.075903 0.295934 1Cu 3dx2y2 -0.069367 -0.028322 0.107734 0.150127 0.010090 0.330436 1Cu 3dxy 0.357094 -0.237373 -0.111524 -0.206789 0.028984 -0.513877 1Cu 4pz 0.295466 0.859606 -0.935213 -0.832232 0.330642 0.497643 1Cu 4px -0.428626 0.031246 0.006457 -0.326979 -0.598665 0.258374 1Cu 4py 0.101407 0.776986 -0.992810 0.779903 0.202209 -0.855244 1Cu 4dz2 -0.553103 0.021115 0.279660 -0.309103 -1.954816 -0.241674 1Cu 4dxz -0.630856 -0.313500 -0.603220 0.038231 -2.466864 0.038482 1Cu 4dyz -0.449451 -0.536714 0.144838 0.079775 -0.768816 0.266664 1Cu 4dx2y2 0.515521 -0.420240 0.233528 -0.081463 3.574202 -0.649234 1Cu 4dxy -0.260457 -0.795392 0.493136 0.508732 0.630738 -0.427500 1Cu 1f0 0.000494 0.000661 -0.001524 -0.000060 0.002591 0.001507 1Cu 1f+1 -0.000036 -0.000176 -0.000448 0.000300 -0.001514 0.000123 1Cu 1f-1 -0.000018 -0.000629 0.000941 -0.001981 0.000400 0.000368 1Cu 1f+2 -0.001772 0.000389 -0.001484 -0.000930 -0.002705 0.000003 1Cu 1f-2 -0.000290 -0.000647 0.000130 -0.001385 -0.001150 -0.000443 1Cu 1f+3 -0.001084 -0.000635 0.000721 -0.000433 -0.003091 -0.000228 1Cu 1f-3 0.000471 -0.000790 0.000081 -0.000075 -0.002651 -0.001920 2C 1s 0.005183 0.005890 -0.000482 0.000577 -0.000573 -0.000321 2C 2s 0.011240 0.006732 -0.000273 0.001625 -0.000833 -0.001375 2C 3s 0.062276 0.217582 -0.027486 0.013283 -0.002280 0.034108 2C 4s -0.572223 -1.308754 0.153283 -0.143587 0.031197 -0.158177 2C 5s -1.382200 -2.418565 -0.883851 -1.009925 -0.982872 0.375376 2C 1pz -0.105486 -0.093108 -0.037086 -0.016643 -0.014838 0.007244 2C 1px -0.006955 -0.023118 0.113594 0.017745 0.000887 -0.022023 2C 1py 0.033577 -0.145432 0.045068 0.022297 0.011682 0.022042 2C 2pz -0.793901 -1.075607 0.086358 -0.121332 0.008490 -0.122077 2C 2px -0.142583 -0.246882 0.215847 -0.050998 0.072315 -0.207157 2C 2py -0.043634 -0.962549 0.196454 0.117932 0.146894 0.014449 2C 3pz -0.694445 -0.957330 -0.603090 -0.363964 -0.301807 0.202406 2C 3px -0.206469 -0.253922 1.224987 0.319930 0.284665 -0.215313 2C 3py 0.010241 -1.104032 0.275530 0.038303 -0.139857 0.074168 2C 1dz2 0.005641 0.000395 -0.003360 0.001566 -0.001524 0.002112 2C 1dxz 0.003807 -0.002715 0.004158 0.000774 0.001994 0.003158 2C 1dyz -0.001674 0.008445 0.001188 -0.002162 -0.000367 -0.002864 2C 1dx2y2 -0.000528 0.001381 0.003156 -0.000622 0.001385 -0.000737 2C 1dxy -0.005558 0.005587 -0.002109 -0.000308 -0.000237 0.001923 2C 2dz2 -0.218453 -0.610052 -0.086652 0.017764 0.128384 0.014313 2C 2dxz 0.116843 -0.454135 0.361952 0.260471 0.120857 0.039842 2C 2dyz -0.548880 -0.924803 0.360568 -0.016354 0.030798 -0.160344 2C 2dx2y2 -0.051288 0.523128 0.249044 -0.023839 0.021874 -0.177826 2C 2dxy -0.478522 0.129416 -0.363054 -0.095780 -0.102262 0.091599 2C 1f0 0.002816 -0.008073 0.019340 0.001707 0.002147 -0.008977 2C 1f+1 -0.026363 -0.003827 -0.013428 -0.006172 -0.001395 0.001158 2C 1f-1 -0.015262 -0.033667 -0.001331 0.000302 -0.001002 0.003656 2C 1f+2 0.018931 0.014441 -0.010226 0.004262 0.000472 0.007244 2C 1f-2 0.011434 0.002566 0.000077 0.000847 0.004007 -0.002267 2C 1f+3 -0.003815 -0.032122 0.015206 0.005490 0.007559 -0.004733 2C 1f-3 -0.007728 0.022486 0.000708 -0.007524 -0.005657 -0.004908 3C 1s -0.006869 -0.001894 0.002064 -0.002241 0.000909 -0.004301 3C 2s -0.016083 -0.004470 0.005159 -0.005279 0.002700 -0.011117 3C 3s -0.079420 0.017458 0.014181 -0.000091 -0.009773 0.004759 3C 4s 0.840963 -0.004998 -0.203984 0.105399 0.027994 0.242660 3C 5s 3.891145 0.942963 -1.130027 1.404491 0.777626 2.860185 3C 1pz -0.005111 0.043661 0.010743 -0.081011 -0.008808 -0.004265 3C 1px -0.012375 0.008229 -0.020124 0.113680 0.034457 -0.009409 3C 1py -0.117224 0.004079 0.027480 -0.021021 0.011605 -0.046947 3C 2pz 0.062114 0.170797 0.010302 -0.170029 -0.015641 -0.033086 3C 2px 0.170712 0.181923 -0.034557 0.240142 0.290671 0.061356 3C 2py -0.873370 0.051532 0.229083 -0.197746 0.144235 -0.311190 3C 3pz 0.204380 0.190733 0.146230 -0.478607 -0.160472 0.454680 3C 3px 0.171719 -0.039434 -0.345900 1.285653 0.611153 -0.519651 3C 3py -1.299463 -0.377516 0.338108 -0.354272 -0.158550 -0.973048 3C 1dz2 0.000801 -0.001477 -0.000080 0.004638 0.002945 0.002905 3C 1dxz -0.002011 -0.000607 -0.000126 -0.002755 0.000039 -0.001690 3C 1dyz -0.003931 0.003784 0.001712 -0.001672 0.001935 -0.005115 3C 1dx2y2 0.006102 -0.003899 -0.001926 0.002988 -0.001523 0.000023 3C 1dxy -0.000058 -0.001385 -0.001622 -0.004876 -0.004059 0.004928 3C 2dz2 -0.236404 0.088020 0.061272 0.183609 0.200247 -0.136198 3C 2dxz -0.101713 0.009680 0.077131 -0.515725 -0.253414 -0.054982 3C 2dyz -0.630489 0.036972 0.106371 -0.083718 0.168885 -0.237833 3C 2dx2y2 0.075838 -0.276950 -0.083315 -0.009228 -0.240996 0.026162 3C 2dxy -0.160972 0.061402 0.181563 -0.460118 -0.053965 0.119237 3C 1f0 -0.002237 -0.008307 0.000857 -0.011549 -0.012266 0.000976 3C 1f+1 0.010000 -0.007278 -0.005470 0.013286 0.000111 0.001872 3C 1f-1 -0.009797 0.000493 0.002688 0.003433 0.010014 0.001275 3C 1f+2 -0.004519 -0.001658 0.001467 0.002234 -0.000602 0.002149 3C 1f-2 -0.026036 0.002400 0.007488 -0.011352 0.001280 -0.011746 3C 1f+3 0.017488 -0.007115 -0.002923 -0.020153 -0.016654 0.009151 3C 1f-3 -0.021316 0.003507 0.007249 -0.015017 0.003385 -0.002827 4C 1s -0.003172 -0.012077 0.000135 -0.002464 -0.001172 -0.002020 4C 2s -0.003393 -0.022171 -0.001237 -0.006139 -0.002869 -0.004253 4C 3s -0.257944 -0.527760 0.104132 0.031832 0.027357 -0.028553 4C 4s 1.705019 4.639324 -0.801642 -0.138009 -0.013072 0.464514 4C 5s 0.935059 3.498066 0.009836 0.290393 0.777833 -0.231998 4C 1pz -0.061474 -0.063723 0.026581 0.002491 -0.006265 0.018330 4C 1px 0.060606 -0.019195 -0.050933 -0.011533 0.019453 -0.034870 4C 1py 0.006069 -0.045081 0.000694 0.008173 0.025132 -0.025591 4C 2pz -0.565993 -0.859002 0.146571 -0.015167 -0.021675 0.087170 4C 2px 0.278552 -0.289059 0.004368 0.198214 0.542150 -0.192157 4C 2py -0.279001 -0.556861 0.094311 0.034937 0.213561 -0.086181 4C 3pz -0.615464 -1.416634 -0.390741 -0.676682 -0.216233 0.440299 4C 3px 0.612793 -0.489001 -1.130414 -0.520380 -1.694907 -0.061482 4C 3py -0.320155 -0.425468 -0.811272 -0.576955 -0.537903 0.210147 4C 1dz2 -0.003968 -0.017458 0.005053 0.000446 0.003035 -0.002535 4C 1dxz -0.010806 -0.017852 -0.000914 0.000699 -0.008576 0.003375 4C 1dyz -0.009337 -0.004407 -0.001502 -0.004092 -0.000378 -0.000784 4C 1dx2y2 0.010244 0.018000 -0.007879 -0.002207 -0.001505 0.006494 4C 1dxy -0.000612 0.005030 0.003943 0.004607 -0.003655 -0.001722 4C 2dz2 0.068423 0.320692 0.109755 0.024166 -0.062622 -0.005584 4C 2dxz 0.025584 0.034213 -0.231826 0.008375 0.078414 -0.012048 4C 2dyz 0.354501 0.421909 -0.257068 0.006483 -0.064496 0.180515 4C 2dx2y2 -0.152400 0.198567 -0.251082 -0.123228 -0.017988 -0.022495 4C 2dxy 0.243142 0.118426 0.363828 0.249488 0.207673 -0.154643 4C 1f0 -0.009549 -0.017844 0.002152 0.001440 0.001037 0.000957 4C 1f+1 -0.011604 -0.034886 0.002524 -0.001895 -0.001551 -0.001427 4C 1f-1 -0.022789 -0.038862 0.005333 -0.001623 -0.002041 -0.001812 4C 1f+2 0.008094 0.039276 -0.004951 -0.004182 -0.012491 0.005373 4C 1f-2 -0.000324 -0.015826 0.006571 0.002043 0.009626 -0.006987 4C 1f+3 -0.003353 -0.000635 0.005896 -0.000563 -0.008141 0.002502 4C 1f-3 -0.015178 -0.024315 0.005731 -0.003494 -0.011289 0.001615 5C 1s 0.008394 0.007731 -0.000916 0.001752 0.002282 0.003632 5C 2s 0.016138 0.020068 -0.001307 0.003986 0.006383 0.008756 5C 3s 0.232593 -0.060601 -0.061863 0.015469 -0.049334 -0.004423 5C 4s -1.336394 -0.258622 0.171948 -0.174836 -0.093427 0.159630 5C 5s -2.167611 -1.659804 0.915677 -0.756805 -0.966255 -1.605208 5C 1pz 0.006180 0.000021 -0.015451 0.017875 0.017161 -0.027845 5C 1px -0.011044 0.021053 0.014255 -0.010247 0.027087 0.154850 5C 1py -0.029963 0.032209 0.010501 -0.005220 0.028348 0.034289 5C 2pz 0.330277 -0.009926 -0.083334 0.050487 -0.222741 -0.061561 5C 2px 0.026376 0.008826 -0.039915 0.186653 0.537697 0.737130 5C 2py -0.433948 -0.007797 0.122842 -0.044947 0.219856 -0.013463 5C 3pz 1.612774 0.340310 -0.463647 0.925644 1.031301 0.595813 5C 3px 0.770715 0.365627 -0.207493 -0.342482 -1.260557 2.266259 5C 3py -2.181416 0.010687 0.439726 -0.747605 -0.784799 -1.246939 5C 1dz2 0.002070 0.000934 0.003225 -0.000881 0.001533 0.004273 5C 1dxz 0.007062 -0.001156 -0.007145 0.007081 0.000413 -0.003773 5C 1dyz -0.009475 -0.001989 0.000853 -0.004060 0.000415 -0.008723 5C 1dx2y2 -0.008272 -0.000506 -0.001836 -0.002250 -0.004307 -0.004497 5C 1dxy -0.007696 -0.002367 0.002147 0.005622 0.005999 0.002931 5C 2dz2 0.154992 0.215238 0.069502 -0.333703 -0.162761 -0.043725 5C 2dxz -0.169114 0.003541 -0.128232 0.366095 0.231205 -0.053643 5C 2dyz 0.500769 0.021253 -0.167661 0.150245 0.075066 0.316534 5C 2dx2y2 0.042911 -0.004980 -0.034480 -0.002806 0.032500 0.129312 5C 2dxy 0.204014 -0.038210 -0.116176 0.339698 -0.057621 -0.131026 5C 1f0 -0.001923 0.000947 0.000974 -0.003580 0.007085 0.011356 5C 1f+1 0.012706 0.002087 -0.004849 0.001722 -0.007301 -0.007555 5C 1f-1 -0.000624 -0.001444 -0.000013 0.004477 0.004345 0.004449 5C 1f+2 -0.011206 0.002640 0.002153 0.001838 0.001846 -0.004405 5C 1f-2 -0.014989 -0.001113 0.004340 -0.006885 -0.013238 -0.017312 5C 1f+3 0.023872 0.005217 -0.004767 0.000300 -0.005609 -0.003223 5C 1f-3 -0.020283 0.000399 0.006803 0.001258 0.005346 0.000673 6C 1s 0.004083 -0.008161 -0.001978 0.001082 -0.002299 0.003878 6C 2s 0.007522 -0.020945 -0.004614 0.002029 -0.006407 0.009349 6C 3s 0.094200 0.053103 -0.008047 0.035033 0.049250 -0.001985 6C 4s -0.025874 0.287307 -0.057742 -0.170019 0.141727 0.101881 6C 5s -1.025142 1.774248 1.246440 -0.479511 0.821883 -1.695441 6C 1pz 0.001848 0.000504 0.015969 -0.012454 0.019513 0.024896 6C 1px 0.015621 0.023160 -0.012343 0.017744 0.015781 -0.154409 6C 1py 0.015051 0.032283 0.005503 0.014302 0.023354 -0.034502 6C 2pz -0.189532 0.001326 -0.002025 -0.115369 -0.197484 0.061290 6C 2px 0.044375 0.024985 0.149624 -0.036918 0.503077 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-0.013983 32O 4s 0.361045 0.045409 0.067025 0.201810 1.526052 0.169640 32O 5s -0.974399 -0.087118 -0.237487 -0.493717 -4.404381 -0.464797 32O 1pz -0.009713 -0.026098 0.015205 0.009971 -0.025584 -0.004210 32O 1px 0.033502 0.001904 0.004363 0.003605 0.073470 -0.024907 32O 1py 0.000808 -0.015911 0.005694 -0.022871 -0.032926 0.011508 32O 2pz -0.027714 0.000780 0.015790 0.001018 -0.086224 -0.012907 32O 2px 0.091849 0.000696 0.010576 0.007441 0.248561 -0.002748 32O 2py -0.010348 0.020238 -0.014935 -0.026275 -0.074357 0.048558 32O 3pz 0.061347 -0.292186 -0.075525 0.136751 0.372250 0.031641 32O 3px -0.375699 0.022314 -0.091671 0.057173 -1.308047 0.185188 32O 3py -0.174366 -0.225010 0.145932 0.061335 -0.196976 -0.326628 32O 1dz2 0.000341 0.000807 0.000062 0.000926 0.004480 0.002179 32O 1dxz 0.000676 0.001347 -0.000495 -0.000746 0.001508 0.002645 32O 1dyz 0.000163 0.000828 0.001367 -0.000900 0.000444 0.000458 32O 1dx2y2 -0.000357 0.000183 0.000325 0.000933 0.001657 0.002371 32O 1dxy -0.000174 0.001170 -0.000988 -0.000289 -0.000752 -0.002506 32O 2dz2 -0.000780 0.003900 -0.012221 0.022623 0.012180 0.035902 32O 2dxz -0.042501 0.039222 0.004698 -0.025813 -0.003586 -0.012589 32O 2dyz 0.011156 -0.007808 0.010564 -0.011781 -0.014312 -0.040280 32O 2dx2y2 0.001047 0.000314 -0.000448 -0.010950 0.030062 -0.001150 32O 2dxy -0.035479 0.034215 -0.009503 0.003280 0.027807 0.079186 32O 1f0 0.000202 0.000401 -0.000311 0.000256 -0.001807 0.000028 32O 1f+1 0.000689 -0.001209 0.000656 0.000386 0.000719 0.000875 32O 1f-1 0.000613 0.000087 0.000137 0.000840 -0.001183 0.000262 32O 1f+2 -0.001300 -0.000048 0.000667 -0.000453 0.001116 0.000047 32O 1f-2 0.000047 0.000219 -0.000773 -0.000420 -0.000210 -0.002354 32O 1f+3 0.000133 0.000219 0.000168 0.001152 0.001054 0.001700 32O 1f-3 0.001570 -0.000418 -0.000201 -0.001321 0.000359 -0.001726 33O 1s 0.006516 -0.002256 -0.007747 0.001038 -0.006014 -0.003440 33O 2s 0.011838 -0.003842 -0.014611 0.003848 -0.012287 -0.006208 33O 3s 0.053842 -0.034986 -0.053296 -0.027678 -0.020848 -0.030169 33O 4s -0.512752 0.138331 0.599158 0.105934 0.423614 0.346623 33O 5s 1.538162 0.992853 -1.548127 -0.230999 -1.938730 -1.123888 33O 1pz 0.004664 -0.024036 -0.030941 -0.000164 -0.037283 0.002870 33O 1px -0.062902 0.036259 0.033566 0.026056 0.026701 0.008405 33O 1py -0.023584 0.005487 -0.043262 0.011979 0.009942 0.002753 33O 2pz -0.014037 -0.049227 -0.137217 -0.052796 -0.166997 -0.048515 33O 2px -0.075667 -0.027533 0.039383 0.016115 0.100637 0.001503 33O 2py -0.031024 -0.028450 -0.160351 0.031372 -0.015992 0.018404 33O 3pz 0.252165 1.697126 0.975531 0.545896 0.644268 0.116838 33O 3px 0.205901 -1.161109 0.117041 -0.243978 0.173979 0.442920 33O 3py -0.029697 0.437297 0.327099 -0.106902 0.669515 0.001664 33O 1dz2 -0.000319 -0.003705 -0.005126 -0.003003 0.005307 0.004280 33O 1dxz 0.001585 0.007366 0.000844 0.001455 -0.000230 -0.001407 33O 1dyz 0.003234 -0.000744 0.006480 0.003139 -0.002580 -0.002087 33O 1dx2y2 -0.001403 -0.004730 0.000454 -0.002782 -0.000620 0.004043 33O 1dxy -0.000877 0.000615 -0.004268 -0.001649 0.003681 0.002886 33O 2dz2 -0.008083 -0.012560 -0.022307 0.017118 -0.000793 0.011341 33O 2dxz -0.020206 -0.056797 -0.004041 0.031263 0.040304 0.006991 33O 2dyz -0.017762 0.028620 0.042447 0.029728 0.003501 0.006582 33O 2dx2y2 -0.004792 0.028691 0.004298 0.039970 -0.029745 0.001630 33O 2dxy -0.013713 -0.002869 -0.003545 -0.004493 0.031279 0.019955 33O 1f0 0.000703 -0.003504 -0.000140 0.000608 0.001267 0.000472 33O 1f+1 0.002129 -0.000767 -0.000901 -0.001600 0.003131 -0.001067 33O 1f-1 -0.000050 0.000027 -0.000100 -0.001695 0.000074 -0.000371 33O 1f+2 -0.001705 0.005481 0.001237 0.000025 -0.002393 -0.000484 33O 1f-2 0.001339 0.001328 0.002115 -0.001070 -0.002227 -0.001988 33O 1f+3 -0.001327 0.003143 0.000884 -0.000225 -0.001152 0.000525 33O 1f-3 0.000879 0.000364 0.002279 0.001172 0.000133 -0.001235 34O 1s -0.006535 -0.004153 0.005283 0.005142 0.001325 -0.009865 34O 2s -0.013066 -0.008857 0.012827 0.009756 0.002878 -0.015823 34O 3s -0.037217 -0.009242 -0.014168 0.035103 -0.002332 -0.117222 34O 4s 0.459667 0.237801 -0.163106 -0.424133 -0.091852 1.093010 34O 5s -1.096780 -0.959620 0.481796 1.015582 0.950020 -3.873614 34O 1pz -0.040464 0.006059 0.026308 0.039588 -0.005827 0.011781 34O 1px 0.004236 -0.002811 -0.006051 0.019047 0.043437 -0.059575 34O 1py 0.007111 0.003433 -0.018491 -0.021783 -0.020537 -0.034046 34O 2pz -0.094034 0.025944 0.062721 0.129258 0.013148 -0.096564 34O 2px 0.048193 -0.030247 0.006311 0.086672 0.175000 -0.161336 34O 2py 0.010621 -0.010799 0.002554 -0.133737 -0.103619 0.045585 34O 3pz 0.275476 -0.088951 -0.425846 -0.203154 -0.682005 0.715884 34O 3px -0.238717 -0.146294 0.189799 -0.325969 -0.374622 -0.663441 34O 3py -0.081783 0.092869 -0.018140 1.116255 0.640175 -0.298024 34O 1dz2 -0.000782 -0.001943 0.004003 -0.000327 -0.000562 -0.003356 34O 1dxz 0.001117 -0.000644 0.005444 -0.007425 0.004298 0.000803 34O 1dyz 0.002707 -0.000140 -0.003650 0.005134 -0.001139 -0.002495 34O 1dx2y2 0.002085 0.000614 0.001039 -0.001636 0.004247 0.006098 34O 1dxy 0.000340 -0.002066 0.001853 -0.003123 0.001591 -0.002001 34O 2dz2 -0.007934 -0.009271 -0.041246 0.002562 -0.010479 0.003340 34O 2dxz 0.017891 -0.005072 0.018584 -0.020211 0.018644 -0.002161 34O 2dyz 0.030631 -0.000410 -0.032995 0.024937 0.010761 -0.075867 34O 2dx2y2 0.009422 -0.004884 -0.012089 -0.019724 0.054710 -0.038733 34O 2dxy -0.007763 -0.008231 0.019078 -0.005829 -0.014479 0.010873 34O 1f0 0.000945 -0.000967 0.001165 -0.001798 -0.001189 0.000141 34O 1f+1 -0.000983 -0.000883 0.000318 -0.000569 -0.001559 -0.000571 34O 1f-1 -0.001569 -0.000194 0.000452 -0.000139 0.000290 0.001258 34O 1f+2 -0.001223 -0.000278 0.000302 0.002191 -0.003385 0.001019 34O 1f-2 0.002624 -0.001102 -0.000286 -0.000494 0.000785 0.000288 34O 1f+3 -0.001212 -0.000253 0.000076 -0.000271 -0.002169 0.000618 34O 1f-3 -0.000014 -0.001163 0.001797 0.000124 0.001252 0.003162 35O 1s 0.002415 0.000468 0.007726 -0.001285 0.008829 -0.001904 35O 2s 0.007725 0.001921 0.013667 -0.004690 0.019556 -0.004318 35O 3s -0.036901 -0.026910 0.070646 0.033308 0.004074 -0.003564 35O 4s 0.183970 0.000068 -0.750572 -0.127273 -0.439500 0.125978 35O 5s -1.115079 1.195164 2.216597 0.406341 1.833799 -0.153684 35O 1pz 0.038898 -0.006237 0.006485 -0.012760 0.020913 -0.030432 35O 1px -0.013050 -0.030792 -0.000460 0.014317 0.040104 0.005997 35O 1py 0.048934 0.011753 0.056394 0.005960 0.015160 0.020705 35O 2pz -0.011111 -0.074637 0.129577 0.029651 0.086540 -0.082195 35O 2px -0.090447 0.008470 0.027208 0.018398 0.160436 -0.001254 35O 2py 0.067257 0.036219 0.211086 0.024804 0.089986 0.047832 35O 3pz 0.060838 0.710160 -1.132423 -0.225857 -0.537547 0.523866 35O 3px -0.525261 1.216384 0.174713 -0.160310 0.199044 0.236822 35O 3py -0.393237 0.709741 -0.369626 -0.168331 -0.633292 -0.060657 35O 1dz2 0.000495 0.002680 0.001026 0.001865 -0.001625 -0.001927 35O 1dxz 0.002944 -0.001415 0.003710 0.001464 -0.003064 -0.002465 35O 1dyz 0.005132 -0.001981 -0.002844 -0.002027 -0.000986 0.000679 35O 1dx2y2 0.004888 -0.001481 0.004842 0.005215 -0.004959 -0.003486 35O 1dxy 0.002535 -0.006316 -0.007654 -0.000626 0.003148 0.000763 35O 2dz2 0.056185 -0.037672 -0.009579 -0.043532 -0.032272 -0.010716 35O 2dxz -0.023896 0.006574 0.020245 0.015588 0.009809 0.004354 35O 2dyz 0.049514 0.018051 -0.029151 -0.005930 -0.013957 -0.005175 35O 2dx2y2 0.005168 0.026339 0.013093 0.008550 -0.004808 -0.002515 35O 2dxy -0.016451 0.030616 -0.025209 -0.030584 0.032338 0.008655 35O 1f0 -0.002170 0.001155 0.000507 0.001575 -0.000166 0.001655 35O 1f+1 0.002433 -0.004887 -0.000419 -0.000200 -0.002407 -0.000770 35O 1f-1 -0.000942 -0.001364 -0.000858 0.000821 0.000601 -0.001201 35O 1f+2 0.000284 -0.001282 -0.000548 -0.000896 0.001385 -0.000088 35O 1f-2 0.002587 -0.001197 0.000207 0.000175 -0.000004 -0.000241 35O 1f+3 0.003338 -0.002112 0.002954 0.001303 -0.001113 0.000639 35O 1f-3 0.000599 -0.004519 -0.000971 -0.000738 -0.001391 0.000903 264 265 266 267 268 269 1.04947 1.05345 1.05529 1.05824 1.07755 1.09283 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.001658 0.002264 0.000233 -0.000489 -0.000012 -0.007303 0Cu 2s 0.005256 -0.006867 -0.000698 0.002771 -0.000201 0.016381 0Cu 3s -0.013327 0.018714 0.001945 -0.001869 -0.000504 -0.070165 0Cu 4s -0.029601 0.036334 0.003813 -0.025114 0.003088 -0.042476 0Cu 5s 0.320649 -0.479311 -0.135608 0.052961 -0.014012 0.644311 0Cu 6s -0.134519 0.188488 0.118257 -0.399969 0.089378 0.199447 0Cu 1pz 0.013792 -0.010869 -0.011600 -0.001651 0.002037 0.005188 0Cu 1px 0.002674 -0.000516 -0.003815 -0.002576 0.002704 -0.016755 0Cu 1py 0.003271 -0.003686 -0.000140 -0.010958 -0.000893 -0.002903 0Cu 2pz -0.044416 0.035037 0.038689 0.007982 -0.006769 -0.016279 0Cu 2px -0.008499 0.001466 0.013264 0.006952 -0.008250 0.053416 0Cu 2py -0.010239 0.011607 -0.001642 0.036742 0.002933 0.009497 0Cu 3pz 0.015361 -0.012450 -0.037869 -0.035394 0.005714 0.002946 0Cu 3px 0.001002 0.002892 -0.018814 0.011359 -0.000841 -0.022111 0Cu 3py -0.000943 0.000263 0.025985 -0.039219 -0.002065 -0.007684 0Cu 1dz2 -0.006810 0.125115 -0.004017 -0.002744 0.042988 0.002933 0Cu 1dxz 0.131079 -0.054170 0.008819 0.016813 0.001479 -0.030806 0Cu 1dyz -0.029241 -0.011958 0.005880 0.002658 0.052648 0.002851 0Cu 1dx2y2 0.076369 0.030377 0.011218 -0.019927 0.026836 0.028852 0Cu 1dxy 0.015072 -0.006338 -0.004796 0.007678 0.031017 -0.009401 0Cu 2dz2 -0.017393 0.093120 -0.007808 -0.008058 0.013474 -0.000603 0Cu 2dxz 0.103688 -0.048062 0.013291 0.016348 0.003113 -0.027399 0Cu 2dyz -0.023616 -0.008928 0.006969 0.000779 -0.014602 0.001273 0Cu 2dx2y2 0.057436 0.014832 0.013334 -0.012091 0.011700 0.028757 0Cu 2dxy 0.012455 -0.010492 -0.010357 0.016920 0.002124 -0.003343 0Cu 3dz2 0.102635 -0.518732 0.051905 0.059433 0.074291 0.033502 0Cu 3dxz -0.568866 0.245170 -0.085747 -0.089303 -0.038906 0.192652 0Cu 3dyz 0.154050 0.106606 -0.030084 -0.004952 0.478701 0.007410 0Cu 3dx2y2 -0.342177 -0.059489 -0.075694 0.049564 -0.010209 -0.223523 0Cu 3dxy -0.076369 0.092775 0.075003 -0.119322 0.147401 -0.005688 0Cu 4pz 0.383814 -0.297298 0.208025 0.587314 0.015394 0.157523 0Cu 4px 0.123908 -0.079658 0.211171 -0.054806 0.077282 -0.073820 0Cu 4py 0.251575 -0.247869 -0.591871 0.362576 -0.037686 0.129246 0Cu 4dz2 -0.516172 0.618363 -0.037165 0.198221 0.329798 0.294248 0Cu 4dxz 0.057159 -0.039991 0.151217 0.607796 -0.286451 0.069524 0Cu 4dyz -1.959639 1.578360 0.057774 -0.229772 1.205914 0.273089 0Cu 4dx2y2 -0.311217 0.453277 0.032875 -0.704175 0.146168 0.184194 0Cu 4dxy -0.808718 0.770386 -0.213528 -0.059288 0.378696 0.248649 0Cu 1f0 0.000353 0.000407 0.001855 -0.000002 0.000158 -0.000356 0Cu 1f+1 0.001167 -0.001463 0.000760 -0.000280 0.000133 0.000151 0Cu 1f-1 -0.000960 0.000859 -0.000457 -0.002735 0.000250 0.000109 0Cu 1f+2 -0.000076 -0.000118 0.001983 -0.000534 0.000210 0.000620 0Cu 1f-2 0.000544 -0.000853 0.000639 -0.001393 -0.000599 0.000008 0Cu 1f+3 0.000336 -0.000045 -0.000741 -0.001307 0.000676 0.000575 0Cu 1f-3 0.000069 0.000172 -0.000003 0.000007 0.000628 0.000422 1Cu 1s -0.001651 0.002266 -0.000097 0.000600 -0.000084 -0.007328 1Cu 2s 0.005147 -0.006863 0.000261 -0.003128 0.000410 0.016773 1Cu 3s -0.013409 0.018751 -0.000855 0.002751 -0.000437 -0.069840 1Cu 4s -0.028310 0.036182 -0.001287 0.027169 -0.003516 -0.046969 1Cu 5s 0.330050 -0.482945 0.098921 -0.074148 0.019666 0.606098 1Cu 6s -0.134221 0.188513 -0.099225 0.403314 -0.102727 0.194127 1Cu 1pz -0.013972 0.011743 -0.010837 -0.001888 0.002034 -0.005500 1Cu 1px -0.003150 0.001055 -0.003931 -0.002632 0.002722 0.017087 1Cu 1py -0.002900 0.003383 0.000995 -0.011479 -0.001122 0.003205 1Cu 2pz 0.045072 -0.037936 0.036315 0.008625 -0.006758 0.017240 1Cu 2px 0.009941 -0.003201 0.013654 0.007117 -0.008324 -0.054329 1Cu 2py 0.008972 -0.010531 -0.005206 0.038405 0.003675 -0.010455 1Cu 3pz -0.016658 0.015056 -0.038388 -0.033766 0.005735 -0.002915 1Cu 3px -0.000745 -0.001985 -0.019342 0.011618 -0.000607 0.020662 1Cu 3py 0.002497 -0.002037 0.025946 -0.039696 -0.002358 0.007946 1Cu 1dz2 -0.007829 0.123244 0.008954 0.003275 -0.045166 0.004227 1Cu 1dxz 0.129983 -0.053450 -0.012757 -0.016906 -0.001533 -0.029640 1Cu 1dyz -0.030155 -0.012066 -0.005197 -0.002905 -0.052395 0.001318 1Cu 1dx2y2 0.076338 0.029796 -0.010986 0.019747 -0.028353 0.029358 1Cu 1dxy 0.015122 -0.007363 0.003523 -0.007436 -0.030120 -0.009427 1Cu 2dz2 -0.017744 0.091840 0.011875 0.008270 -0.014817 0.000252 1Cu 2dxz 0.103004 -0.047381 -0.016942 -0.015864 -0.002915 -0.026937 1Cu 2dyz -0.023900 -0.007465 -0.006283 -0.000835 0.014488 0.000537 1Cu 2dx2y2 0.056875 0.015020 -0.013390 0.011981 -0.012735 0.029930 1Cu 2dxy 0.012847 -0.011091 0.008838 -0.016688 -0.001340 -0.002871 1Cu 3dz2 0.101894 -0.514528 -0.075267 -0.060721 -0.067304 0.028053 1Cu 3dxz -0.565740 0.242099 0.105851 0.083923 0.037470 0.191587 1Cu 3dyz 0.151095 0.088511 0.027835 0.004312 -0.478259 0.007957 1Cu 3dx2y2 -0.338085 -0.062746 0.077120 -0.047866 0.015640 -0.232419 1Cu 3dxy -0.080145 0.092650 -0.063777 0.117565 -0.152236 -0.011117 1Cu 4pz -0.374823 0.291147 0.271067 0.522598 0.012105 -0.159330 1Cu 4px -0.130635 0.079791 0.217004 -0.067283 0.074672 0.077984 1Cu 4py -0.264346 0.270291 -0.513673 0.341242 -0.044566 -0.127014 1Cu 4dz2 -0.545343 0.601951 0.071692 -0.187680 -0.342626 0.360707 1Cu 4dxz 0.022952 -0.032592 -0.147788 -0.622994 0.271320 0.181726 1Cu 4dyz -1.987103 1.507666 0.067686 0.206609 -1.206641 0.319761 1Cu 4dx2y2 -0.251964 0.428857 0.003542 0.701403 -0.151360 0.016987 1Cu 4dxy -0.800171 0.736583 0.266557 0.067639 -0.377549 0.199807 1Cu 1f0 -0.000224 -0.000517 0.001885 -0.000104 0.000168 0.000316 1Cu 1f+1 -0.001192 0.001440 0.000869 -0.000307 0.000102 -0.000128 1Cu 1f-1 0.000960 -0.000804 -0.000581 -0.002711 0.000256 -0.000106 1Cu 1f+2 0.000092 0.000029 0.002048 -0.000608 0.000194 -0.000560 1Cu 1f-2 -0.000546 0.000782 0.000683 -0.001419 -0.000619 -0.000001 1Cu 1f+3 -0.000412 0.000136 -0.000760 -0.001260 0.000666 -0.000556 1Cu 1f-3 -0.000077 -0.000139 -0.000012 0.000052 0.000634 -0.000393 2C 1s -0.002119 -0.000412 0.000991 -0.000360 0.000469 -0.007004 2C 2s -0.006042 -0.002281 0.003059 -0.003851 0.001090 -0.012379 2C 3s 0.058897 0.005414 -0.024478 0.051488 0.003152 -0.172582 2C 4s -0.111374 0.047680 0.016141 -0.284355 -0.054937 1.269946 2C 5s 0.954658 -0.725153 1.465938 2.751068 0.309076 2.470662 2C 1pz -0.014183 -0.004804 0.013522 0.010980 0.006009 0.098658 2C 1px -0.018779 0.002775 0.003299 0.025169 -0.024485 0.039748 2C 1py 0.035500 0.002046 0.000276 0.008723 -0.010966 0.021248 2C 2pz -0.062403 0.099445 -0.194691 -0.112964 -0.105313 0.900064 2C 2px -0.101530 0.195194 -0.170139 0.160724 0.197301 0.089054 2C 2py -0.141614 -0.249691 0.380979 -0.392751 -0.015855 0.741053 2C 3pz 0.016116 -0.193525 0.560594 0.451456 0.187494 1.157306 2C 3px 0.253003 -0.337927 0.182654 0.202851 -0.455699 0.450241 2C 3py 0.560319 -0.084919 0.046445 0.671605 -0.044457 0.054544 2C 1dz2 0.005121 0.005528 -0.004541 0.003764 0.003108 -0.007553 2C 1dxz 0.005705 -0.002978 0.001479 0.002240 -0.005140 -0.003181 2C 1dyz -0.004359 -0.000511 0.002428 0.002545 0.000816 -0.003049 2C 1dx2y2 0.003996 0.007806 -0.011495 0.001853 0.000288 -0.002029 2C 1dxy 0.002566 0.001401 -0.004785 0.000789 -0.004471 -0.001546 2C 2dz2 -0.382035 -0.377525 0.552934 -0.526599 0.046756 0.696382 2C 2dxz -0.096957 -0.473749 0.544950 -0.414942 -0.212825 0.448818 2C 2dyz 0.109876 0.377153 -0.559722 0.188826 -0.009359 0.296511 2C 2dx2y2 -0.163823 0.004664 0.032270 0.120003 0.004861 -0.007890 2C 2dxy 0.107542 0.092493 -0.247931 0.014547 -0.123861 0.107771 2C 1f0 -0.009855 -0.006804 0.013147 -0.002957 -0.001583 0.008703 2C 1f+1 0.000575 0.012518 -0.015464 0.003343 0.002744 0.008870 2C 1f-1 -0.005234 -0.008400 0.012101 -0.009356 -0.007339 0.026301 2C 1f+2 -0.005134 -0.024869 0.030372 -0.018333 -0.002038 -0.002734 2C 1f-2 -0.008896 -0.002368 0.013660 0.000317 0.008663 0.003193 2C 1f+3 -0.006533 -0.003549 0.004990 -0.007438 0.003872 0.015020 2C 1f-3 0.008501 0.023870 -0.029384 0.023459 0.000763 -0.014598 3C 1s -0.000142 0.004057 0.000183 -0.000837 0.000364 -0.006325 3C 2s 0.000108 0.011116 -0.002678 -0.002244 0.000637 -0.010410 3C 3s -0.045704 0.001281 0.054815 0.002379 0.015525 -0.171768 3C 4s 0.190713 -0.303814 -0.324905 0.084483 -0.119359 1.225950 3C 5s 0.547005 -1.413390 2.814276 -1.167877 0.061018 2.155939 3C 1pz -0.016975 -0.023363 -0.009113 0.001909 -0.019071 0.022218 3C 1px -0.014166 -0.000136 0.003139 0.005852 0.015709 0.021453 3C 1py -0.043624 0.039999 -0.018184 0.012654 0.006270 -0.099802 3C 2pz 0.190181 0.113941 -0.436848 -0.375524 0.011202 0.775356 3C 2px 0.000606 0.039678 -0.200204 0.000933 -0.292730 0.367153 3C 2py -0.185368 0.373383 0.095665 -0.261565 0.007241 -0.751874 3C 3pz -0.219673 -0.294201 0.576292 -0.023069 -0.157799 0.038479 3C 3px -0.155578 0.020251 0.357523 0.040931 0.412461 0.133522 3C 3py -0.331176 0.400300 -0.465539 0.507616 0.115665 -1.163682 3C 1dz2 0.004565 0.007525 -0.001763 -0.009517 -0.002895 0.004501 3C 1dxz 0.004780 0.004233 -0.000385 -0.008856 0.003597 0.001570 3C 1dyz -0.003111 -0.000639 -0.002673 0.001559 0.001089 0.004448 3C 1dx2y2 0.005562 -0.001343 -0.002510 0.001755 0.004287 0.003305 3C 1dxy 0.000337 0.000027 -0.002518 -0.001080 -0.003952 0.003384 3C 2dz2 -0.356822 -0.111978 0.233754 0.378648 -0.111914 -0.427276 3C 2dxz 0.026914 -0.049327 -0.111750 -0.108510 0.108642 0.176335 3C 2dyz 0.110830 0.519155 -0.186256 -0.663830 0.092968 -0.098357 3C 2dx2y2 -0.266182 -0.428904 0.651636 0.612451 0.208177 -0.778440 3C 2dxy -0.024842 0.015638 0.107481 -0.045470 -0.144947 -0.298061 3C 1f0 -0.005742 -0.010474 0.014113 0.014101 0.008120 -0.021494 3C 1f+1 -0.013615 -0.020376 0.027021 0.031397 0.000690 -0.026980 3C 1f-1 0.004618 0.015889 -0.007159 -0.019122 -0.006877 0.002095 3C 1f+2 -0.008335 -0.001370 0.002254 0.011013 -0.003012 -0.012352 3C 1f-2 0.004608 0.020484 -0.009469 -0.025298 0.008400 -0.003752 3C 1f+3 0.010672 -0.012390 0.002314 -0.001402 0.002732 0.011442 3C 1f-3 -0.002482 0.012309 -0.002649 -0.012651 -0.005881 -0.006443 4C 1s -0.002623 -0.000420 0.008755 0.011527 0.000237 0.013067 4C 2s -0.005298 -0.003181 0.022611 0.030351 0.000897 0.030604 4C 3s -0.084200 0.130187 -0.099034 -0.233335 -0.015734 0.132048 4C 4s 0.860090 -0.706283 -0.164765 0.908065 0.021610 -1.399193 4C 5s 1.705455 -0.202670 -2.909588 -2.837620 -0.118411 -3.012956 4C 1pz 0.072470 0.015870 -0.060594 -0.064651 -0.049770 0.047776 4C 1px -0.078706 0.121724 -0.022202 0.008160 0.156426 0.009950 4C 1py -0.074423 -0.067165 0.031414 -0.083291 0.023440 0.077253 4C 2pz 0.177229 -0.247145 -0.190014 -0.350857 -0.097053 0.753461 4C 2px -0.429236 0.375398 -0.035665 0.097512 0.058185 0.231461 4C 2py -0.139918 -0.064221 -0.007161 -0.198815 -0.032999 0.625543 4C 3pz 2.276819 -0.733218 -0.000717 1.123146 0.188048 0.658237 4C 3px -0.407453 0.716124 -0.171677 0.082721 0.157516 0.090593 4C 3py 0.716709 -0.573841 0.552348 0.097936 0.110704 1.442061 4C 1dz2 -0.002573 0.006837 0.000019 0.006388 0.005364 0.004203 4C 1dxz 0.002511 -0.001114 0.001294 -0.002911 -0.009324 0.004200 4C 1dyz -0.004224 0.000013 0.002582 0.006023 0.000885 0.002801 4C 1dx2y2 0.005227 -0.001419 -0.005138 0.006619 0.001266 -0.006838 4C 1dxy 0.007372 -0.005706 -0.001980 0.006359 -0.011365 -0.002050 4C 2dz2 -0.142591 -0.312081 0.368905 -0.162526 -0.099811 -0.150711 4C 2dxz -0.261274 0.030070 0.239684 -0.019544 0.184601 0.069199 4C 2dyz 0.294596 0.115032 -0.295009 0.039587 0.068496 -0.783365 4C 2dx2y2 -0.165947 -0.266622 0.169723 -0.284483 0.043417 0.185308 4C 2dxy -0.035205 -0.006581 -0.022968 0.032275 0.020401 -0.150943 4C 1f0 0.002931 0.013962 -0.005813 0.001627 -0.000131 0.007634 4C 1f+1 -0.004638 0.018411 -0.002868 0.002564 0.001496 0.011610 4C 1f-1 -0.000547 -0.001051 -0.004297 -0.019989 -0.004716 0.026617 4C 1f+2 0.018449 -0.009519 -0.005456 0.007657 -0.004989 -0.022139 4C 1f-2 -0.009997 0.005777 -0.002298 -0.003647 0.004484 0.008581 4C 1f+3 0.008156 -0.004266 -0.001057 -0.002146 -0.005994 0.001308 4C 1f-3 -0.002375 -0.004453 0.002917 -0.003577 -0.007318 0.005794 5C 1s 0.003288 -0.001974 0.011299 -0.008472 -0.000364 0.012053 5C 2s 0.006977 -0.002467 0.030136 -0.022433 -0.000233 0.028493 5C 3s 0.081064 -0.151808 -0.262464 0.141586 -0.035778 0.103027 5C 4s -0.611533 0.648919 1.073032 -0.167360 0.252751 -1.197851 5C 5s -2.514561 1.658993 -2.779017 2.499250 0.246847 -2.250633 5C 1pz 0.074459 0.064618 -0.085785 -0.028249 0.042857 0.067283 5C 1px -0.035870 0.036495 -0.049205 0.009777 -0.165624 0.027219 5C 1py 0.030869 0.069680 0.055483 -0.067793 -0.031611 -0.051057 5C 2pz 0.201690 -0.054385 -0.233764 -0.047476 0.017758 0.551868 5C 2px -0.223383 0.135594 -0.135327 0.137713 -0.156908 0.272114 5C 2py -0.124535 0.126532 0.353213 -0.144811 0.016912 -0.806019 5C 3pz -0.073767 -0.215724 0.104614 -0.341601 0.012834 1.416215 5C 3px -0.564381 -0.063996 0.237039 -0.407295 -0.049786 0.638088 5C 3py 0.966451 0.805546 -1.248594 -0.272336 -0.066334 -0.769571 5C 1dz2 0.003656 0.000606 -0.010369 -0.002076 -0.006018 0.002096 5C 1dxz 0.002533 0.000438 -0.004127 -0.003288 0.007597 0.004147 5C 1dyz -0.002461 -0.000086 -0.006834 0.002129 0.005154 -0.000548 5C 1dx2y2 -0.000534 0.004838 0.000771 -0.000116 0.009451 -0.006534 5C 1dxy -0.006852 0.006227 -0.002080 0.002023 -0.008677 -0.003215 5C 2dz2 -0.095662 -0.410090 0.206106 0.281466 -0.008847 -0.020547 5C 2dxz -0.244760 -0.090008 0.178780 0.198535 -0.007087 -0.256037 5C 2dyz 0.325347 -0.059634 -0.065204 -0.267502 -0.105513 0.663311 5C 2dx2y2 -0.216869 -0.116660 0.024174 0.341467 -0.111434 0.073415 5C 2dxy 0.072081 -0.089780 0.005200 0.052331 0.178897 0.263580 5C 1f0 -0.000599 0.000953 0.011300 -0.002325 -0.006279 -0.014431 5C 1f+1 0.015909 -0.005383 -0.002539 -0.003406 0.005954 0.002640 5C 1f-1 -0.008667 -0.005540 0.005441 0.007668 -0.002626 -0.005741 5C 1f+2 -0.004527 0.000328 0.014418 -0.003571 0.002301 -0.016576 5C 1f-2 -0.003915 0.005184 0.011856 -0.003881 0.011693 -0.016068 5C 1f+3 0.010166 -0.017458 -0.009467 0.004529 0.000544 0.017060 5C 1f-3 -0.004699 0.022209 -0.000409 -0.005117 -0.000338 -0.009045 6C 1s 0.002783 -0.001210 -0.011358 0.008445 0.000574 0.011984 6C 2s 0.005712 -0.000581 -0.030133 0.022363 0.000683 0.028372 6C 3s 0.085980 -0.157861 0.252959 -0.141253 0.038820 0.099246 6C 4s -0.613155 0.646804 -1.032651 0.158076 -0.269275 -1.172799 6C 5s -2.356086 1.425745 2.889644 -2.474027 -0.300453 -2.229710 6C 1pz -0.075210 -0.060367 -0.087581 -0.028962 0.045641 -0.067281 6C 1px 0.033407 -0.036482 -0.051385 0.012687 -0.165840 -0.027568 6C 1py -0.028972 -0.072100 0.052700 -0.067763 -0.029531 0.049879 6C 2pz -0.211585 0.064882 -0.228474 -0.045687 0.018824 -0.541887 6C 2px 0.226534 -0.132851 -0.144582 0.146698 -0.156523 -0.294902 6C 2py 0.139609 -0.141771 0.346119 -0.149640 0.017958 0.797690 6C 3pz 0.102845 0.192091 0.095663 -0.327981 -0.025777 -1.445468 6C 3px 0.575255 0.045726 0.235831 -0.377262 -0.090504 -0.572715 6C 3py -1.025337 -0.703056 -1.257317 -0.309242 0.031094 0.783943 6C 1dz2 0.003916 0.000416 0.010200 0.002237 0.006107 0.002009 6C 1dxz 0.002310 0.000185 0.004370 0.003190 -0.007562 0.004075 6C 1dyz -0.002282 -0.000536 0.006907 -0.002004 -0.005329 -0.000604 6C 1dx2y2 -0.000401 0.004316 -0.000491 0.000100 -0.009637 -0.006533 6C 1dxy -0.006733 0.006103 0.002575 -0.002192 0.008577 -0.002962 6C 2dz2 -0.100552 -0.394509 -0.230580 -0.282877 0.023844 -0.027294 6C 2dxz -0.252612 -0.084386 -0.166483 -0.201337 0.013173 -0.244700 6C 2dyz 0.318959 -0.051017 0.058032 0.264292 0.107948 0.660799 6C 2dx2y2 -0.215232 -0.113966 -0.025089 -0.345599 0.120090 0.080277 6C 2dxy 0.069749 -0.091031 -0.001639 -0.053950 -0.173542 0.258116 6C 1f0 0.001118 -0.001798 0.011477 -0.002270 -0.006237 0.014008 6C 1f+1 -0.015783 0.005318 -0.002089 -0.003452 0.005935 -0.002003 6C 1f-1 0.008702 0.005355 0.005487 0.007770 -0.002880 0.005509 6C 1f+2 0.004773 -0.000615 0.014167 -0.003479 0.002304 0.016653 6C 1f-2 0.003858 -0.004984 0.011494 -0.004026 0.011951 0.016414 6C 1f+3 -0.010371 0.017664 -0.008594 0.004626 -0.000004 -0.016274 6C 1f-3 0.004254 -0.021474 -0.001607 -0.005011 0.000305 0.008884 7C 1s -0.002718 0.000005 -0.008628 -0.011524 -0.000348 0.013137 7C 2s -0.005615 -0.002108 -0.022434 -0.030355 -0.001266 0.030816 7C 3s -0.080269 0.127820 0.107492 0.233726 0.020985 0.129615 7C 4s 0.847427 -0.727971 0.103850 -0.919802 -0.060520 -1.387901 7C 5s 1.715820 -0.352622 2.850868 2.878467 0.197507 -2.995408 7C 1pz -0.075773 -0.012443 -0.057846 -0.065253 -0.049282 -0.048784 7C 1px 0.078876 -0.119128 -0.034180 0.010427 0.158027 -0.005107 7C 1py 0.076869 0.064245 0.031813 -0.082843 0.021225 -0.075901 7C 2pz -0.192088 0.259875 -0.174570 -0.352052 -0.108981 -0.750989 7C 2px 0.435382 -0.377191 -0.062651 0.100054 0.061232 -0.247651 7C 2py 0.139133 0.063553 -0.008550 -0.198591 -0.038277 -0.630882 7C 3pz -2.303163 0.743899 0.105365 1.150222 0.266567 -0.664206 7C 3px 0.342749 -0.701840 -0.239279 0.113911 0.176255 -0.006285 7C 3py -0.716002 0.530771 0.579892 0.125469 0.176572 -1.407758 7C 1dz2 -0.002485 0.006803 0.000532 -0.006313 -0.005190 0.003986 7C 1dxz 0.002807 -0.000984 -0.001650 0.002834 0.009528 0.004433 7C 1dyz -0.004296 0.000081 -0.002480 -0.006120 -0.000922 0.002979 7C 1dx2y2 0.005189 -0.001888 0.004856 -0.006818 -0.001454 -0.006488 7C 1dxy 0.007691 -0.005500 0.001334 -0.006084 0.011322 -0.002306 7C 2dz2 -0.156932 -0.294009 -0.382229 0.171861 0.108456 -0.156238 7C 2dxz -0.272093 0.043040 -0.222867 0.006507 -0.186282 0.078694 7C 2dyz 0.299164 0.099442 0.297429 -0.050936 -0.071930 -0.775323 7C 2dx2y2 -0.168353 -0.259026 -0.165649 0.270553 -0.039882 0.193495 7C 2dxy -0.041569 -0.008762 0.006158 -0.006539 -0.014908 -0.163563 7C 1f0 -0.003330 -0.013455 -0.006049 0.001615 0.000187 -0.007871 7C 1f+1 0.004651 -0.018713 -0.004287 0.002661 0.001734 -0.011289 7C 1f-1 0.000202 0.001158 -0.004314 -0.020012 -0.004878 -0.026589 7C 1f+2 -0.018720 0.009810 -0.004670 0.007470 -0.004873 0.022489 7C 1f-2 0.010166 -0.005777 -0.003040 -0.003886 0.004322 -0.008379 7C 1f+3 -0.008257 0.004026 -0.000737 -0.002565 -0.005994 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0.043596 0.001545 33O 1py 0.021370 -0.019330 0.025673 -0.030509 -0.033104 -0.042873 33O 2pz -0.130765 0.059575 -0.068930 -0.111161 -0.206675 0.010866 33O 2px 0.021975 -0.067934 -0.009705 0.072323 0.032324 -0.034109 33O 2py 0.037153 0.082799 0.109765 -0.087983 -0.127530 -0.153137 33O 3pz -0.274414 0.366890 -0.189923 0.330749 0.883573 0.393169 33O 3px 1.171916 -0.744763 0.329460 -0.000892 0.249409 -0.253169 33O 3py 0.072485 -0.191516 -0.266499 0.407285 0.483958 0.717865 33O 1dz2 0.001612 -0.000176 0.000655 0.001774 0.000215 0.002314 33O 1dxz -0.005418 0.002252 -0.004978 -0.000091 -0.002751 0.001577 33O 1dyz 0.002459 -0.003946 0.000475 0.001650 0.004326 -0.000382 33O 1dx2y2 0.002473 -0.003092 -0.000642 0.002105 0.003101 -0.001337 33O 1dxy 0.003355 0.001636 0.002447 0.000811 -0.000253 -0.002556 33O 2dz2 0.004538 0.020582 -0.034813 0.019690 -0.001243 0.025203 33O 2dxz 0.041278 -0.040288 -0.034753 -0.001732 0.003694 -0.005054 33O 2dyz 0.037987 -0.039810 0.025347 -0.008212 0.027344 -0.023737 33O 2dx2y2 -0.016067 0.009152 -0.035674 0.038301 0.027191 0.016661 33O 2dxy 0.057222 -0.033663 0.005977 0.003613 0.021616 -0.020406 33O 1f0 -0.001741 -0.004194 -0.002854 0.000170 -0.001382 -0.000693 33O 1f+1 -0.000125 0.001976 0.001640 -0.002006 -0.003458 -0.001237 33O 1f-1 0.001799 0.000295 0.002670 -0.001056 0.003058 -0.002589 33O 1f+2 -0.001222 0.000271 0.000514 0.002277 0.001650 0.001878 33O 1f-2 -0.003999 -0.000202 -0.001141 -0.000042 -0.000247 0.001851 33O 1f+3 -0.003219 0.000584 -0.001731 0.002611 0.001680 0.002923 33O 1f-3 -0.001152 -0.000767 -0.000403 0.000607 -0.000779 -0.000651 34O 1s -0.003834 0.007308 -0.006374 0.005539 -0.012112 -0.001322 34O 2s -0.008807 0.014491 -0.015236 0.011357 -0.024592 -0.002645 34O 3s -0.003312 0.048211 0.009913 0.025149 -0.052152 -0.011284 34O 4s 0.139188 -0.563995 0.242511 -0.414000 0.792788 0.108666 34O 5s 0.318352 1.050165 -0.668836 1.553956 -1.937166 -0.098524 34O 1pz -0.002212 0.002919 -0.032308 -0.029507 -0.024261 -0.035274 34O 1px 0.010228 0.010984 -0.039708 0.031699 -0.083480 0.015386 34O 1py 0.015859 -0.013878 0.022587 -0.048184 0.039177 -0.024910 34O 2pz -0.067069 -0.040466 -0.087319 -0.106502 -0.102423 -0.125670 34O 2px 0.022171 -0.044411 -0.085949 0.060175 -0.161202 0.025126 34O 2py -0.020140 -0.052337 0.040047 -0.097794 0.185214 0.012364 34O 3pz 0.046099 -0.052095 0.285942 0.100876 0.482469 0.471205 34O 3px 0.905182 -0.492692 0.245295 0.175393 0.413141 0.102247 34O 3py -0.179454 0.424776 -0.205740 0.221664 -0.983776 -0.243574 34O 1dz2 0.002266 -0.002450 -0.002625 -0.000778 -0.002543 -0.000914 34O 1dxz 0.005501 0.000730 0.000778 0.002534 0.000680 0.002760 34O 1dyz 0.000380 -0.000480 -0.002008 0.001328 -0.003208 0.001437 34O 1dx2y2 -0.000552 -0.000386 -0.000227 -0.002209 0.002321 -0.001276 34O 1dxy 0.003151 0.000370 0.000030 0.003971 -0.001116 -0.000708 34O 2dz2 0.002522 0.004742 -0.046030 -0.044811 -0.023438 -0.034686 34O 2dxz 0.021626 0.001743 -0.014789 -0.006818 -0.014522 0.001530 34O 2dyz 0.024496 -0.021082 0.009661 0.034318 -0.035531 0.029012 34O 2dx2y2 0.045119 -0.022273 0.016201 -0.032211 -0.000319 -0.015126 34O 2dxy -0.009419 0.028983 -0.002097 0.013670 0.010592 0.006274 34O 1f0 0.001830 0.001917 0.002220 0.002043 -0.001711 0.001980 34O 1f+1 -0.001367 -0.000946 -0.003579 -0.001778 -0.002720 -0.002851 34O 1f-1 0.001221 0.000728 -0.000037 -0.000449 -0.000275 -0.000952 34O 1f+2 -0.002325 -0.001001 -0.001609 -0.000772 -0.001280 -0.001012 34O 1f-2 0.002752 0.000439 0.001052 0.002281 -0.001245 0.002627 34O 1f+3 -0.000665 0.005031 -0.001705 0.002950 -0.001980 -0.000577 34O 1f-3 -0.000494 0.000564 0.001990 0.000390 0.003432 -0.000223 35O 1s 0.005118 -0.006701 -0.004432 -0.006757 0.012890 -0.002807 35O 2s 0.009123 -0.011582 -0.009090 -0.016241 0.026270 -0.005757 35O 3s 0.043298 -0.068455 -0.020317 0.010957 0.054287 -0.016342 35O 4s -0.428481 0.651430 0.336953 0.250782 -0.846890 0.201487 35O 5s 1.237487 -1.873947 -1.320958 -0.547477 2.034804 -0.477459 35O 1pz -0.026853 0.024665 -0.034885 -0.013184 0.033916 0.040583 35O 1px 0.068122 -0.071591 -0.039344 -0.012525 0.061478 0.023905 35O 1py -0.000457 -0.011188 0.011936 -0.035714 0.056545 -0.028464 35O 2pz -0.037728 -0.005720 -0.041911 -0.009521 0.163621 0.028669 35O 2px 0.087894 -0.102815 -0.086334 -0.010226 0.107372 0.070368 35O 2py 0.083516 0.035215 0.071876 -0.073752 0.147392 -0.104629 35O 3pz 0.103705 0.077423 -0.005173 0.081695 -0.947710 0.002604 35O 3px -0.265667 0.137435 -0.184389 0.249690 -0.248884 -0.173342 35O 3py -0.178205 -0.044493 -0.371171 0.205422 -0.503699 0.507225 35O 1dz2 -0.000131 -0.001057 -0.003588 0.001881 0.000373 0.000367 35O 1dxz 0.001408 -0.000146 0.000763 -0.000741 0.001153 0.002305 35O 1dyz -0.000006 0.001559 0.003072 0.001215 -0.003114 -0.001513 35O 1dx2y2 0.000767 0.003062 0.001767 -0.000529 -0.001005 -0.001099 35O 1dxy -0.003334 -0.000395 0.000569 0.003151 -0.004234 0.001388 35O 2dz2 -0.014043 0.023045 -0.050810 0.003352 -0.014896 0.023802 35O 2dxz 0.042215 -0.014043 -0.012221 0.011120 0.023557 0.008084 35O 2dyz -0.039452 0.040105 0.039144 -0.017632 -0.023879 -0.028279 35O 2dx2y2 0.004947 0.015815 -0.022308 0.037803 -0.020553 0.009901 35O 2dxy 0.003179 -0.013305 -0.005846 0.038027 -0.015373 0.005383 35O 1f0 0.001445 -0.001201 0.001421 -0.001163 0.001945 -0.000981 35O 1f+1 -0.001338 -0.002057 -0.002114 -0.001756 0.002323 -0.000570 35O 1f-1 -0.000096 -0.001906 -0.000715 0.000311 -0.001680 0.000379 35O 1f+2 -0.002771 -0.000812 -0.001219 0.000338 0.000497 0.001378 35O 1f-2 -0.002037 0.002361 0.001889 -0.000457 -0.002321 -0.002153 35O 1f+3 0.001039 0.003830 0.002013 -0.003271 -0.000357 -0.002074 35O 1f-3 0.001887 -0.001064 0.000611 -0.003562 0.002875 -0.001751 270 271 272 273 274 275 1.10304 1.10500 1.10556 1.10893 1.11221 1.13776 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.008757 0.000055 -0.001164 0.004233 -0.000324 0.006063 0Cu 2s -0.026036 0.000266 0.002509 -0.012175 0.008088 -0.028087 0Cu 3s 0.073428 0.001176 -0.011367 0.036190 0.009348 0.033939 0Cu 4s 0.138706 -0.005200 -0.005941 0.061970 -0.096924 0.230732 0Cu 5s -2.009896 0.047028 0.175976 -1.063647 -0.664842 -3.443234 0Cu 6s 0.515246 0.000554 -0.044430 0.247775 0.155302 1.032284 0Cu 1pz -0.003155 -0.000752 -0.005315 -0.007812 0.003927 0.001993 0Cu 1px 0.015055 -0.006513 -0.010143 0.008180 -0.009282 -0.005958 0Cu 1py 0.007087 0.001690 0.006916 -0.004830 -0.004087 -0.003292 0Cu 2pz 0.009749 0.003768 0.016068 0.024344 -0.011630 -0.007308 0Cu 2px -0.047071 0.020274 0.031494 -0.025123 0.027370 0.022202 0Cu 2py -0.021539 -0.006033 -0.022372 0.014658 0.012943 0.011324 0Cu 3pz -0.001566 -0.020880 0.013317 0.001614 -0.007169 0.013455 0Cu 3px 0.007619 -0.004444 0.001213 -0.001675 0.018720 -0.046121 0Cu 3py -0.010196 0.012149 0.008253 0.012090 -0.003354 -0.012448 0Cu 1dz2 0.011507 -0.021286 -0.039201 0.001142 -0.000109 0.034176 0Cu 1dxz 0.022758 -0.040828 0.030554 0.040779 0.001370 0.043723 0Cu 1dyz 0.025548 0.061438 0.036289 -0.015291 -0.001983 0.010518 0Cu 1dx2y2 -0.035582 -0.051932 -0.002109 -0.032833 -0.005802 -0.061666 0Cu 1dxy -0.041756 0.011110 0.005017 0.032048 -0.001304 -0.035992 0Cu 2dz2 0.013398 -0.019685 -0.029033 0.003272 -0.005676 0.029076 0Cu 2dxz 0.024977 -0.033493 0.017686 0.032358 -0.006902 0.038880 0Cu 2dyz 0.019521 0.039784 0.025916 -0.010121 -0.001578 0.008884 0Cu 2dx2y2 -0.040212 -0.038272 -0.000894 -0.028733 0.008032 -0.055146 0Cu 2dxy -0.034775 0.004762 0.005429 0.019544 0.005167 -0.030199 0Cu 3dz2 -0.135476 0.145328 0.164563 -0.058179 0.048418 -0.256661 0Cu 3dxz -0.233177 0.193532 -0.078191 -0.215356 0.063150 -0.343459 0Cu 3dyz -0.122257 -0.175995 -0.136635 0.036689 0.004387 -0.076303 0Cu 3dx2y2 0.363611 0.214329 0.003794 0.219459 -0.080783 0.491156 0Cu 3dxy 0.244947 -0.006275 -0.041954 -0.075643 -0.057987 0.252773 0Cu 4pz 0.038592 0.499662 -1.040514 -0.543348 0.103013 -0.074737 0Cu 4px 0.189562 0.029925 -0.568210 0.264491 -0.076625 0.429896 0Cu 4py 0.786312 -0.242333 0.339613 -0.968396 0.019991 0.007167 0Cu 4dz2 -0.531276 0.553488 0.364492 -0.438693 1.410039 -0.743213 0Cu 4dxz -0.714850 0.052726 0.068766 -0.436289 2.168589 -1.017682 0Cu 4dyz -0.195213 -0.338472 -0.283730 -0.428153 0.182353 -0.163881 0Cu 4dx2y2 0.925163 0.083007 -0.155754 0.309144 -3.194340 1.437867 0Cu 4dxy 0.161242 0.233732 0.133212 -0.278459 -1.059274 0.203044 0Cu 1f0 -0.000172 0.000465 0.000646 0.000302 0.000471 -0.001137 0Cu 1f+1 -0.000395 -0.000745 0.000532 0.000708 -0.000347 0.000843 0Cu 1f-1 -0.000207 -0.000174 0.000725 -0.000298 -0.000073 -0.000100 0Cu 1f+2 -0.000395 0.000140 -0.000318 0.000029 -0.000620 0.001313 0Cu 1f-2 -0.000414 -0.000327 0.000011 0.000606 -0.000123 0.000511 0Cu 1f+3 -0.000134 -0.001780 -0.000171 -0.000290 -0.000742 0.001463 0Cu 1f-3 -0.000679 0.000092 -0.000416 0.000580 -0.000404 0.001205 1Cu 1s 0.008585 -0.000879 -0.001560 0.004302 0.000204 0.006077 1Cu 2s -0.025087 0.003135 0.003522 -0.012568 -0.007471 -0.028523 1Cu 3s 0.072724 -0.006485 -0.014966 0.036455 -0.009924 0.033384 1Cu 4s 0.130482 -0.020565 -0.009832 0.065434 0.091582 0.236097 1Cu 5s -2.018399 0.244141 0.279070 -1.054565 0.728238 -3.413460 1Cu 6s 0.499074 -0.075876 -0.076743 0.248446 -0.180881 1.004620 1Cu 1pz 0.002202 -0.004073 0.003057 0.008211 0.003455 -0.001691 1Cu 1px -0.017047 -0.008507 0.003274 -0.007444 -0.009436 0.005641 1Cu 1py -0.004981 0.008367 -0.002608 0.003921 -0.004364 0.003121 1Cu 2pz -0.006477 0.013224 -0.008259 -0.025810 -0.010167 0.006370 1Cu 2px 0.053366 0.026388 -0.010201 0.022780 0.027918 -0.021298 1Cu 2py 0.014719 -0.026922 0.008205 -0.011786 0.013779 -0.010796 1Cu 3pz -0.002402 -0.004372 -0.023287 0.001246 -0.006720 -0.013446 1Cu 3px -0.009813 -0.000508 -0.002728 0.002740 0.017909 0.047215 1Cu 3py 0.013669 0.008936 0.001443 -0.012680 -0.002615 0.012561 1Cu 1dz2 0.021624 0.039182 -0.012720 -0.003086 0.000246 0.034365 1Cu 1dxz 0.030331 0.001718 0.049123 0.038165 -0.004817 0.043092 1Cu 1dyz 0.001801 -0.073459 -0.021752 -0.006550 0.002296 0.012185 1Cu 1dx2y2 -0.020804 0.039890 0.038473 -0.038824 0.008514 -0.060981 1Cu 1dxy -0.043231 0.003888 0.001132 0.032343 -0.000962 -0.035358 1Cu 2dz2 0.021521 0.030537 -0.007130 -0.000168 0.005767 0.029376 1Cu 2dxz 0.031298 0.005074 0.034871 0.030469 0.004382 0.038881 1Cu 2dyz 0.003579 -0.050435 -0.012982 -0.004381 0.002160 0.009818 1Cu 2dx2y2 -0.028112 0.031932 0.029933 -0.033730 -0.005901 -0.055334 1Cu 2dxy -0.034717 0.004219 0.004253 0.019360 -0.006577 -0.030179 1Cu 3dz2 -0.188341 -0.183109 0.022096 -0.035563 -0.046930 -0.259115 1Cu 3dxz -0.267759 -0.027341 -0.177942 -0.206075 -0.046444 -0.344967 1Cu 3dyz -0.047362 0.250106 0.049022 0.010076 -0.009270 -0.081077 1Cu 3dx2y2 0.289226 -0.206229 -0.180017 0.250283 0.063775 0.494328 1Cu 3dxy 0.237217 -0.035862 -0.048300 -0.071873 0.062562 0.254214 1Cu 4pz -0.009734 -0.345180 1.067804 0.504178 0.048859 0.077094 1Cu 4px -0.238138 -0.358421 0.413640 -0.249523 -0.078075 -0.429074 1Cu 4py -0.741643 0.420495 -0.271123 0.929746 -0.037767 -0.012608 1Cu 4dz2 -0.636809 -0.509203 -0.133678 -0.406431 -1.393033 -0.816978 1Cu 4dxz -0.578742 0.072051 0.022968 -0.497060 -2.153752 -1.137767 1Cu 4dyz -0.078066 0.427418 0.073104 -0.496887 -0.152939 -0.183456 1Cu 4dx2y2 0.693681 -0.155717 -0.159328 0.418175 3.173439 1.608731 1Cu 4dxy -0.003285 -0.303255 -0.074204 -0.213157 1.079897 0.263163 1Cu 1f0 0.000329 0.000645 -0.000186 -0.000365 0.000499 0.001189 1Cu 1f+1 0.000258 -0.000239 -0.000969 -0.000651 -0.000281 -0.000874 1Cu 1f-1 0.000212 0.000336 -0.000584 0.000394 -0.000069 0.000122 1Cu 1f+2 0.000443 -0.000200 0.000198 -0.000104 -0.000600 -0.001371 1Cu 1f-2 0.000277 -0.000361 -0.000276 -0.000531 -0.000107 -0.000533 1Cu 1f+3 -0.000325 -0.001224 -0.001148 0.000489 -0.000740 -0.001514 1Cu 1f-3 0.000645 -0.000496 0.000279 -0.000540 -0.000346 -0.001213 2C 1s 0.006973 -0.000226 -0.002317 0.003116 -0.000374 0.000213 2C 2s 0.016368 -0.001366 -0.004695 0.007481 -0.000743 0.007534 2C 3s 0.045309 0.033539 -0.045000 0.023493 0.004333 -0.299827 2C 4s -0.720097 -0.161218 0.356020 -0.345570 -0.020550 1.384537 2C 5s -3.579105 0.201596 0.794815 -1.414026 -0.016059 -3.183609 2C 1pz -0.078144 -0.033436 0.001009 -0.034582 0.011192 0.054786 2C 1px 0.001287 0.047410 0.052054 -0.022256 -0.032848 0.017281 2C 1py -0.061207 0.020108 0.035522 -0.033143 -0.009763 -0.010280 2C 2pz -0.530833 -0.151292 0.053305 -0.501767 0.252253 0.955241 2C 2px -0.427765 0.128136 0.704574 0.408754 -0.599313 0.238177 2C 2py -0.122197 0.017292 0.295049 0.164101 -0.168785 0.370308 2C 3pz -1.020905 -0.172612 0.224046 -0.362092 -0.045126 -0.423669 2C 3px -0.090488 0.466596 0.208140 -0.162428 0.200983 -0.098169 2C 3py -0.752277 0.099993 0.227185 -0.346215 0.007217 -0.182340 2C 1dz2 0.001567 0.002447 -0.000852 0.001081 -0.001375 -0.005896 2C 1dxz 0.003348 0.001216 0.000559 0.001117 0.001730 -0.005015 2C 1dyz 0.003071 0.000220 0.002077 0.003980 -0.003020 -0.000929 2C 1dx2y2 -0.004392 0.002558 0.006952 0.000585 -0.004506 0.004788 2C 1dxy 0.002099 -0.002339 -0.009587 -0.007595 0.010008 0.002369 2C 2dz2 0.053788 -0.114437 0.192074 0.302382 -0.166246 0.225237 2C 2dxz 0.353184 0.078368 -0.274889 -0.123215 0.274916 -0.059740 2C 2dyz -0.587483 0.047220 0.452819 -0.147297 -0.197344 0.795371 2C 2dx2y2 0.007904 0.150327 0.302586 0.263537 -0.315091 -0.075384 2C 2dxy 0.092915 -0.244265 -0.808650 -0.787980 0.848981 0.277331 2C 1f0 -0.008055 0.007434 0.030757 0.025432 -0.030842 0.001588 2C 1f+1 -0.007819 -0.009706 -0.019825 -0.028183 0.024456 0.019752 2C 1f-1 -0.003611 -0.008051 -0.009919 -0.014723 0.012160 0.015814 2C 1f+2 0.026509 -0.004452 -0.024261 0.000713 0.013161 -0.026057 2C 1f-2 0.000525 0.005839 0.008816 0.007844 -0.008382 -0.004268 2C 1f+3 -0.007641 0.009284 0.024901 0.015493 -0.019718 0.005792 2C 1f-3 -0.015349 0.002542 0.010144 -0.004844 -0.008092 0.012026 3C 1s 0.006466 -0.001221 -0.001070 0.002953 0.000358 -0.000110 3C 2s 0.015117 -0.002363 -0.001489 0.005933 0.000157 0.006632 3C 3s 0.044197 -0.055335 -0.047598 0.055889 0.017259 -0.295608 3C 4s -0.678015 0.344534 0.306148 -0.496312 -0.084974 1.381827 3C 5s -3.253217 1.309095 0.388218 -1.389304 0.057850 -3.117262 3C 1pz -0.062900 0.053911 0.026685 -0.025729 0.021421 -0.007963 3C 1px -0.036322 -0.049846 -0.027799 -0.037316 -0.033425 -0.002622 3C 1py 0.061629 -0.028446 -0.032292 0.040722 0.008884 -0.056017 3C 2pz -0.178286 0.360224 -0.046181 0.101010 0.180657 0.330255 3C 2px 0.179667 -0.535552 0.497982 -0.507987 -0.611651 0.183505 3C 2py 0.602271 -0.255556 -0.120706 0.299089 -0.013515 -1.011585 3C 3pz -0.636914 0.469105 0.161099 -0.430639 0.018163 -0.173392 3C 3px -0.532794 -0.207844 -0.207020 -0.163740 0.199333 -0.141642 3C 3py 0.868792 -0.358865 -0.260015 0.446393 0.133277 0.420828 3C 1dz2 0.004506 -0.005980 0.003891 -0.003191 -0.007466 -0.001588 3C 1dxz -0.000486 0.008137 -0.004107 0.007853 0.007668 -0.003169 3C 1dyz -0.004391 0.003100 0.000399 -0.003082 0.001739 -0.000809 3C 1dx2y2 -0.003326 0.003502 -0.001079 0.001710 0.003102 0.009471 3C 1dxy -0.002853 0.001723 0.000541 0.001397 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-0.289651 0.098266 -0.428927 0.067856 0.158999 -3.024676 4C 5s 2.519656 -0.014573 -0.773412 1.288506 -0.268114 0.825088 4C 1pz -0.063036 -0.030719 -0.010686 -0.043881 0.016102 0.050206 4C 1px -0.041133 0.041586 0.075182 0.018906 -0.079846 0.010707 4C 1py -0.019310 0.034876 0.041234 0.001125 -0.012099 0.001333 4C 2pz -0.603495 -0.144275 0.255622 -0.186048 -0.069111 0.544272 4C 2px -0.109054 0.156303 -0.056025 -0.252953 0.363816 0.111665 4C 2py -0.344429 -0.047739 0.103031 -0.164090 0.105643 0.310731 4C 3pz -2.684502 0.037652 0.455052 -0.959649 0.268081 -2.266277 4C 3px -0.578178 -0.259030 -0.333879 -0.570009 -1.437354 -0.376572 4C 3py -1.156865 0.121441 0.185374 -0.338282 -0.386693 -1.883339 4C 1dz2 -0.001045 0.004221 0.006120 0.002870 -0.001678 0.006136 4C 1dxz 0.003981 -0.007513 -0.006403 -0.004281 0.002341 0.006842 4C 1dyz -0.002532 -0.004084 0.000130 -0.001493 0.001236 0.004194 4C 1dx2y2 -0.002471 -0.005189 -0.004410 -0.000568 0.004267 -0.010669 4C 1dxy -0.001146 0.004643 -0.000705 -0.002867 -0.000701 -0.004880 4C 2dz2 0.304242 0.022916 -0.019676 0.296387 -0.139858 -0.382177 4C 2dxz 0.164034 -0.062455 -0.231526 -0.105078 0.186678 -0.050278 4C 2dyz 0.264337 -0.081593 -0.307982 0.034018 0.087880 -0.566739 4C 2dx2y2 0.076041 -0.253380 -0.220181 -0.021585 0.110339 -0.076633 4C 2dxy 0.065832 0.435131 0.238099 0.133710 -0.171985 -0.269386 4C 1f0 -0.002417 0.000496 -0.005997 -0.010948 0.008402 0.012446 4C 1f+1 -0.009083 0.002308 0.013254 -0.000422 -0.006835 0.017010 4C 1f-1 -0.005223 -0.006562 0.004911 -0.005080 -0.001447 0.038671 4C 1f+2 0.003740 -0.003046 0.001859 0.010367 -0.011410 -0.023165 4C 1f-2 -0.007192 0.005712 0.013418 0.005556 -0.004512 0.014079 4C 1f+3 -0.000864 0.002316 0.012960 0.010414 -0.015051 0.002764 4C 1f-3 -0.005070 -0.000682 0.007686 -0.001649 -0.011824 0.008847 5C 1s -0.000619 0.000160 0.000731 -0.000649 -0.003109 0.017911 5C 2s -0.001864 -0.001576 0.000474 -0.001340 -0.007994 0.040501 5C 3s -0.014471 0.136936 0.102218 -0.031661 0.010573 0.262994 5C 4s -0.452922 -0.775475 -0.631207 0.019857 0.120533 -3.070806 5C 5s 2.115352 -1.136019 -0.624305 0.931140 0.475168 0.720692 5C 1pz -0.014581 0.041078 0.001465 0.012357 0.038986 0.010261 5C 1px 0.013044 -0.080795 0.030986 -0.045700 -0.064860 0.000782 5C 1py 0.076476 -0.043686 -0.023435 0.044939 -0.002636 -0.048471 5C 2pz -0.265118 -0.020141 0.102980 -0.210824 -0.150883 0.273823 5C 2px -0.286922 0.087489 -0.070805 0.008563 0.296803 0.209987 5C 2py 0.594069 -0.009543 -0.137391 0.413164 0.125315 -0.536508 5C 3pz -0.952048 0.153358 0.133272 -0.389836 0.590931 -1.690142 5C 3px -0.818591 0.651551 0.001441 -0.215333 -1.410969 -1.064342 5C 3py 2.553434 -0.706147 -0.287877 1.412776 -0.497105 2.276738 5C 1dz2 0.004752 0.003942 0.004079 0.000067 0.000634 0.005850 5C 1dxz 0.000191 -0.002082 -0.001175 0.001672 -0.003538 0.007645 5C 1dyz 0.002602 0.004116 -0.000011 0.002834 0.000714 -0.000402 5C 1dx2y2 -0.003890 -0.001073 -0.005748 0.001803 -0.000328 -0.009365 5C 1dxy 0.000302 -0.014227 0.001272 -0.002889 -0.002735 -0.007927 5C 2dz2 -0.216220 0.354340 0.067446 -0.109313 0.096744 0.329327 5C 2dxz -0.018872 -0.500035 -0.037339 -0.106217 -0.168504 -0.066087 5C 2dyz -0.184578 0.131143 0.083767 -0.041205 -0.054756 0.596125 5C 2dx2y2 -0.296733 -0.003733 -0.032951 -0.152406 0.075117 0.218421 5C 2dxy -0.119912 -0.267631 0.147090 -0.275176 -0.236068 0.245889 5C 1f0 -0.000923 0.009296 -0.003074 0.007506 0.011495 -0.017732 5C 1f+1 -0.000010 0.001941 0.005015 -0.003878 -0.009401 0.006039 5C 1f-1 -0.000792 -0.007860 0.001678 -0.004185 -0.001476 -0.002363 5C 1f+2 0.009203 -0.016065 0.001229 -0.004053 -0.009642 -0.028757 5C 1f-2 0.003961 -0.003590 -0.008710 0.002022 -0.003989 -0.025359 5C 1f+3 0.000552 0.000855 0.013290 -0.012784 -0.014631 0.026589 5C 1f-3 0.009353 -0.019135 -0.000720 -0.004235 -0.006661 -0.018737 6C 1s -0.001058 -0.000504 0.000656 -0.000295 0.002399 0.018028 6C 2s -0.002239 0.001033 0.002247 -0.000730 0.006402 0.040806 6C 3s -0.064364 -0.154716 -0.036307 -0.013847 -0.022578 0.262379 6C 4s -0.121599 1.017917 0.207979 -0.112973 0.001051 -3.071937 6C 5s 2.467032 0.711518 0.177459 0.774390 -0.449211 0.691197 6C 1pz 0.023331 0.020600 0.028773 -0.014415 0.037991 -0.008223 6C 1px -0.027138 -0.020623 -0.075396 0.050609 -0.066479 -0.002688 6C 1py -0.089220 -0.028633 -0.010527 -0.039352 -0.005965 0.048939 6C 2pz 0.275814 0.014611 -0.102931 0.205027 -0.147282 -0.280004 6C 2px 0.273008 -0.075516 0.086650 -0.001006 0.312415 -0.196684 6C 2py -0.605627 0.017678 0.135995 -0.403624 0.104747 0.539478 6C 3pz 0.956635 0.044331 -0.036483 0.379676 0.505920 1.717950 6C 3px 1.057867 0.257976 0.347013 0.113521 -1.431245 0.967815 6C 3py -2.675618 -0.186262 -0.093495 -1.357772 -0.445276 -2.285314 6C 1dz2 0.002876 -0.006740 -0.000667 0.001036 -0.000803 0.005825 6C 1dxz 0.000640 0.002524 0.000880 0.001564 0.003188 0.007736 6C 1dyz 0.001394 -0.002999 -0.003427 0.003167 -0.000666 -0.000378 6C 1dx2y2 -0.002748 0.005827 -0.002420 0.001418 0.000579 -0.009314 6C 1dxy 0.004008 0.007718 0.010877 -0.004283 0.003118 -0.007873 6C 2dz2 -0.312056 -0.218765 -0.186240 -0.068928 -0.124947 0.327711 6C 2dxz 0.119389 0.343655 0.336973 -0.155354 0.164627 -0.064114 6C 2dyz -0.229335 -0.098810 -0.023747 -0.023515 0.036546 0.598380 6C 2dx2y2 -0.274976 0.096985 0.008043 -0.156118 -0.091820 0.213225 6C 2dxy -0.076555 0.070267 0.298729 -0.287408 0.231810 0.252727 6C 1f0 0.002257 0.002815 0.008425 -0.007824 0.011320 0.018089 6C 1f+1 0.001797 0.005200 -0.001991 0.003113 -0.009238 -0.006419 6C 1f-1 -0.001081 -0.003559 -0.006780 0.004777 -0.001412 0.002341 6C 1f+2 -0.012669 -0.006106 -0.011612 0.005331 -0.010956 0.028330 6C 1f-2 -0.005738 -0.007344 0.003143 -0.001443 -0.005216 0.025156 6C 1f+3 0.002500 0.011401 -0.007652 0.011366 -0.013788 -0.027271 6C 1f-3 -0.014004 -0.009424 -0.012660 0.005928 -0.008153 0.018433 7C 1s -0.001145 -0.000368 0.003276 -0.000923 -0.002331 0.017514 7C 2s -0.002720 -0.000302 0.007651 -0.001796 -0.006539 0.039487 7C 3s -0.042651 -0.055868 0.028246 -0.047681 0.035595 0.262004 7C 4s -0.252857 0.374602 -0.299307 0.069839 -0.103221 -3.040126 7C 5s 2.516724 0.125480 -0.671697 1.309916 0.295202 0.822515 7C 1pz 0.049642 -0.038474 -0.017834 0.050072 0.017169 -0.048706 7C 1px 0.063634 0.064192 -0.030955 -0.027058 -0.074958 -0.016703 7C 1py 0.033947 0.049686 -0.005133 -0.006399 -0.013467 -0.002705 7C 2pz 0.576213 -0.020817 -0.316653 0.202363 -0.060946 -0.544385 7C 2px 0.119242 0.056332 0.163413 0.250114 0.350850 -0.099635 7C 2py 0.323418 -0.015259 -0.120609 0.177495 0.100182 -0.305705 7C 3pz 2.645928 -0.241454 -0.522576 0.972902 0.258364 2.289844 7C 3px 0.525675 -0.492761 -0.031950 0.565149 -1.460237 0.274249 7C 3py 1.191149 -0.050687 -0.135139 0.322205 -0.449450 1.854319 7C 1dz2 -0.002978 -0.006837 0.001486 0.003696 0.001384 0.006430 7C 1dxz 0.006679 0.007412 -0.000032 -0.005356 -0.001997 0.006619 7C 1dyz -0.001389 0.002756 0.003234 -0.001675 -0.001134 0.004110 7C 1dx2y2 -0.000254 0.007070 0.000959 -0.001326 -0.003828 -0.010983 7C 1dxy -0.002456 -0.002519 -0.003787 -0.002166 0.001075 -0.004922 7C 2dz2 0.288011 -0.041911 -0.037070 0.303065 0.146227 -0.383063 7C 2dxz 0.210920 0.153512 -0.140868 -0.130080 -0.170280 -0.049983 7C 2dyz 0.314438 0.227759 -0.174497 0.012150 -0.080639 -0.570179 7C 2dx2y2 0.168754 0.290529 0.022346 -0.059477 -0.083958 -0.078262 7C 2dxy -0.083012 -0.441554 -0.138429 0.203562 0.170909 -0.259868 7C 1f0 0.001270 -0.003373 0.005269 0.011389 0.008244 -0.011881 7C 1f+1 0.011216 0.008792 -0.008471 -0.000206 -0.005621 -0.017709 7C 1f-1 0.003951 -0.000745 -0.007783 0.005971 -0.000880 -0.038659 7C 1f+2 -0.003652 -0.001515 -0.003941 -0.010445 -0.011159 0.022696 7C 1f-2 0.009976 0.010606 -0.006244 -0.006559 -0.003478 -0.014511 7C 1f+3 0.003654 0.009430 -0.008094 -0.011518 -0.014080 -0.003475 7C 1f-3 0.006330 0.004439 -0.006648 0.001044 -0.011372 -0.009358 8C 1s 0.006748 0.000252 -0.000363 0.002825 -0.000222 -0.000120 8C 2s 0.015419 -0.000432 -0.000577 0.005805 -0.000008 0.006634 8C 3s 0.066456 0.058150 0.004794 0.045926 -0.008050 -0.296385 8C 4s -0.802091 -0.293136 0.009066 -0.440213 0.034071 1.385495 8C 5s -3.550668 -0.488532 -0.365372 -1.256701 0.011157 -3.098445 8C 1pz 0.077696 0.037174 0.013641 0.021023 0.022858 0.009247 8C 1px 0.019021 -0.058380 -0.020315 0.043267 -0.034816 0.001016 8C 1py -0.073274 -0.030450 0.005338 -0.035108 0.005131 0.056788 8C 2pz 0.254897 0.131953 0.270587 -0.125049 0.179323 -0.320813 8C 2px -0.215736 0.118583 -0.694547 0.515060 -0.623362 -0.210699 8C 2py -0.672052 -0.111899 -0.058649 -0.265059 -0.066578 1.009695 8C 3pz 0.761450 0.280538 0.159401 0.385545 0.027624 0.169015 8C 3px 0.415096 -0.411558 -0.064622 0.207684 0.193824 0.156987 8C 3py -0.987773 -0.260201 -0.009947 -0.389439 0.140909 -0.408975 8C 1dz2 0.005035 -0.000702 0.006164 -0.003367 0.007838 -0.001213 8C 1dxz -0.001836 -0.001282 -0.008589 0.008116 -0.007697 -0.003461 8C 1dyz -0.005138 -0.001207 -0.001625 -0.002659 -0.001814 -0.000956 8C 1dx2y2 -0.003833 -0.000518 -0.003031 0.001771 -0.003495 0.009301 8C 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0.026129 -0.061281 34O 3pz 0.037609 0.280898 0.609191 -0.253468 -0.326537 -0.894370 34O 3px 0.476380 -0.596840 0.520264 -0.257994 0.126718 0.092323 34O 3py 0.441941 0.474971 -0.628041 0.881830 0.402248 0.870581 34O 1dz2 0.001164 -0.001171 -0.001636 -0.001240 0.000093 0.004080 34O 1dxz -0.003300 -0.007587 -0.007085 0.001730 -0.004507 0.000878 34O 1dyz 0.000874 0.002318 0.000728 0.001973 0.001773 0.006468 34O 1dx2y2 -0.002799 0.002572 -0.004736 0.001610 -0.002685 0.000251 34O 1dxy 0.002376 -0.002046 -0.004314 0.004134 -0.000706 0.003078 34O 2dz2 -0.033214 0.048943 0.033404 0.014100 -0.022358 0.008912 34O 2dxz -0.016055 -0.008571 -0.018241 -0.015866 -0.016254 0.004852 34O 2dyz 0.015872 0.004736 -0.029555 -0.001585 0.023806 0.033684 34O 2dx2y2 -0.007671 -0.001108 0.008475 0.010290 0.020911 0.049508 34O 2dxy 0.010800 0.002385 -0.036513 0.007484 -0.015732 0.009213 34O 1f0 0.001102 -0.002345 -0.001549 0.000784 -0.001380 0.000777 34O 1f+1 -0.001361 -0.000133 -0.001078 -0.000157 -0.001052 -0.000914 34O 1f-1 -0.000293 0.001392 0.000251 0.000514 -0.000912 -0.000224 34O 1f+2 0.000861 0.000783 0.003148 -0.001395 0.002905 -0.002070 34O 1f-2 -0.000329 -0.000463 0.000396 -0.000457 0.002230 -0.000606 34O 1f+3 0.001206 0.002246 -0.002308 0.002570 -0.002244 -0.003396 34O 1f-3 0.001090 -0.000002 0.000799 -0.000619 0.002304 -0.000678 35O 1s 0.004660 -0.001515 0.000558 0.002456 0.008101 0.004046 35O 2s 0.006293 -0.002919 0.003003 0.005209 0.017951 0.005295 35O 3s 0.086331 -0.012602 -0.037022 0.010346 0.008071 0.074362 35O 4s -0.731557 0.188864 0.176803 -0.209354 -0.447421 -0.765448 35O 5s 2.311228 -0.647218 -0.152258 1.070437 1.347854 3.369167 35O 1pz 0.033836 0.047494 -0.037753 -0.043969 -0.028601 -0.038487 35O 1px 0.044020 0.039505 -0.014670 -0.013822 -0.029944 0.017642 35O 1py -0.015983 -0.001032 -0.010069 -0.024416 0.010008 0.016594 35O 2pz 0.170653 0.067310 -0.143604 -0.094233 -0.009340 0.038656 35O 2px 0.094721 0.068221 -0.017032 -0.021442 -0.029929 0.136607 35O 2py 0.050743 -0.005819 0.002284 -0.060401 0.073920 0.148079 35O 3pz -1.014781 0.230731 0.683308 0.128181 -0.514117 -0.911514 35O 3px 0.103334 -0.032524 0.476596 0.440653 0.351622 0.558845 35O 3py -0.597110 -0.551716 0.263041 0.524717 -0.174492 -0.688779 35O 1dz2 -0.000721 -0.000474 0.001043 0.005085 0.002043 -0.002044 35O 1dxz -0.004664 -0.003731 0.000730 0.002319 0.002010 0.000410 35O 1dyz -0.003605 0.000981 0.002827 -0.000415 -0.000030 -0.006191 35O 1dx2y2 -0.003346 -0.007050 -0.003444 0.002476 0.002901 -0.003139 35O 1dxy 0.000393 0.006912 -0.000385 -0.004159 -0.003296 -0.003575 35O 2dz2 0.030949 0.028873 0.032921 0.002509 -0.017712 -0.041799 35O 2dxz -0.015448 -0.011769 0.021011 0.017400 0.020671 -0.002647 35O 2dyz -0.048019 -0.000654 -0.024141 0.020708 -0.016910 -0.026712 35O 2dx2y2 0.018347 -0.007829 0.007418 0.022771 0.036315 0.004396 35O 2dxy 0.016843 0.018032 0.037424 -0.005944 0.014297 0.008343 35O 1f0 -0.000346 0.000513 -0.000995 -0.000765 -0.002038 0.001134 35O 1f+1 0.002884 0.000449 -0.002067 0.000311 -0.002367 -0.002477 35O 1f-1 0.001473 0.001677 -0.001178 -0.001772 -0.001863 -0.001125 35O 1f+2 -0.001294 -0.002168 -0.000391 -0.000044 0.001870 -0.001498 35O 1f-2 0.000322 -0.000550 -0.001516 -0.001148 -0.000699 -0.000045 35O 1f+3 -0.001928 -0.000997 -0.000452 0.000772 0.001756 -0.001289 35O 1f-3 0.000169 0.002709 0.000050 -0.001289 -0.002204 -0.002140 276 277 278 279 280 281 1.18452 1.18842 1.19029 1.20633 1.22250 1.22836 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000303 -0.000086 0.000385 -0.000066 0.001034 -0.000142 0Cu 2s -0.001690 0.000484 -0.001893 -0.000044 -0.000772 -0.000273 0Cu 3s 0.001229 -0.000340 0.001999 -0.000923 0.012439 -0.002344 0Cu 4s 0.016201 -0.004703 0.017402 0.003943 -0.021784 0.008336 0Cu 5s -0.105532 0.089990 -0.115060 -0.110747 0.215412 -0.036338 0Cu 6s 0.353547 -0.062742 0.266648 0.052678 -0.176135 0.149159 0Cu 1pz -0.002138 0.003520 0.004871 -0.009853 -0.006490 0.018087 0Cu 1px 0.000181 0.000613 -0.002126 -0.010386 0.022020 0.006023 0Cu 1py -0.021667 0.001952 -0.013925 0.000391 -0.000190 -0.014520 0Cu 2pz 0.006851 -0.011779 -0.015937 0.035368 0.020291 -0.057215 0Cu 2px -0.001792 -0.002074 0.005307 0.033119 -0.066423 -0.019684 0Cu 2py 0.072794 -0.006559 0.046442 -0.000596 0.002573 0.046777 0Cu 3pz -0.001151 0.008795 0.012981 -0.070269 -0.010087 0.001033 0Cu 3px 0.014063 0.001901 0.014346 -0.016484 -0.014348 0.003620 0Cu 3py -0.073674 0.006630 -0.043848 -0.011681 -0.024205 -0.009125 0Cu 1dz2 0.050049 -0.020856 -0.060124 0.043471 -0.074113 -0.020388 0Cu 1dxz -0.010330 -0.009651 0.024789 -0.031544 -0.094741 0.061262 0Cu 1dyz 0.123610 -0.108088 -0.137437 -0.046344 -0.029881 0.030983 0Cu 1dx2y2 0.014103 -0.010101 -0.034169 -0.052555 0.116411 0.016614 0Cu 1dxy -0.020944 -0.034097 -0.111496 -0.020416 0.020333 -0.038673 0Cu 2dz2 0.036087 -0.007206 -0.037925 0.041465 -0.055087 -0.011590 0Cu 2dxz -0.005809 -0.007754 0.021257 -0.033059 -0.077017 0.042362 0Cu 2dyz 0.086264 -0.048460 -0.082642 -0.029087 -0.020450 0.019713 0Cu 2dx2y2 0.008750 -0.003562 -0.023170 -0.043140 0.093691 0.006473 0Cu 2dxy -0.027361 -0.012067 -0.082290 -0.016144 0.021045 -0.025274 0Cu 3dz2 -0.240030 -0.009207 0.238501 -0.257660 0.379029 0.070551 0Cu 3dxz 0.030724 0.057996 -0.142118 0.196008 0.518128 -0.281916 0Cu 3dyz -0.562184 0.169892 0.539431 0.187292 0.147724 -0.131079 0Cu 3dx2y2 -0.044358 -0.002277 0.160575 0.279341 -0.638451 -0.035629 0Cu 3dxy 0.156526 0.020934 0.522724 0.105216 -0.153088 0.170050 0Cu 4pz -0.118422 0.077745 -0.085344 1.031759 0.197933 1.031156 0Cu 4px -0.227361 0.014875 -0.267723 0.075754 0.678598 0.406915 0Cu 4py 0.443870 -0.036748 0.247607 0.333459 0.388519 -0.776070 0Cu 4dz2 0.088804 0.268297 -0.139640 0.689838 0.967369 0.015907 0Cu 4dxz -0.323576 0.170292 -0.066072 -0.875230 0.540372 -0.443538 0Cu 4dyz 0.413892 1.231668 -0.034127 1.231415 0.480091 -0.216110 0Cu 4dx2y2 0.783004 0.042608 0.764319 -0.039880 -0.671286 0.157338 0Cu 4dxy -0.492663 0.512961 -0.295123 0.304658 0.002471 0.066915 0Cu 1f0 -0.001407 -0.000539 -0.000397 0.000575 -0.003533 0.002304 0Cu 1f+1 -0.000393 0.000584 -0.000178 -0.003164 0.001981 -0.001247 0Cu 1f-1 -0.001767 -0.000207 -0.000744 -0.004435 -0.000936 -0.001005 0Cu 1f+2 -0.001058 -0.000642 -0.001923 0.003220 0.005458 0.003285 0Cu 1f-2 -0.003099 0.001619 -0.002177 -0.000912 0.000777 0.002067 0Cu 1f+3 0.001400 -0.000183 0.000350 -0.002633 0.004187 -0.003416 0Cu 1f-3 -0.002692 -0.000603 -0.002165 -0.001157 0.002471 0.000320 1Cu 1s -0.000314 -0.000044 -0.000362 0.000098 -0.001050 0.000158 1Cu 2s 0.001644 0.000177 0.001903 -0.000055 0.000833 0.000214 1Cu 3s -0.001448 -0.000295 -0.001667 0.001195 -0.012553 0.002459 1Cu 4s -0.015386 -0.001289 -0.018103 -0.003431 0.021362 -0.007918 1Cu 5s 0.098976 0.057830 0.127782 0.099750 -0.206896 0.025430 1Cu 6s -0.358049 0.008549 -0.270416 -0.052459 0.175830 -0.144281 1Cu 1pz -0.002717 -0.003716 0.004516 -0.009935 -0.006448 0.018131 1Cu 1px 0.000292 -0.000203 -0.002321 -0.010474 0.021910 0.006068 1Cu 1py -0.021657 0.001941 -0.013888 0.000265 -0.000258 -0.014607 1Cu 2pz 0.008760 0.012473 -0.014764 0.035633 0.020136 -0.057362 1Cu 2px -0.002151 0.001114 0.005952 0.033378 -0.066075 -0.019852 1Cu 2py 0.072758 -0.006475 0.046305 -0.000176 0.002801 0.047070 1Cu 3pz -0.002344 -0.010501 0.012216 -0.070353 -0.009822 0.001167 1Cu 3px 0.014231 -0.005502 0.013853 -0.016244 -0.014428 0.003946 1Cu 3py -0.073557 0.006159 -0.043540 -0.012101 -0.024370 -0.009390 1Cu 1dz2 -0.052921 -0.018163 0.058443 -0.042720 0.074230 0.020458 1Cu 1dxz 0.010280 -0.008132 -0.025010 0.032072 0.095257 -0.060782 1Cu 1dyz -0.136794 -0.101946 0.128806 0.046966 0.030522 -0.029778 1Cu 1dx2y2 -0.015229 -0.010933 0.033467 0.051933 -0.116190 -0.016378 1Cu 1dxy 0.015731 -0.045659 0.108299 0.021847 -0.019642 0.038817 1Cu 2dz2 -0.037114 -0.004917 0.037224 -0.041050 0.055031 0.011620 1Cu 2dxz 0.005872 -0.006006 -0.021359 0.033618 0.077446 -0.041965 1Cu 2dyz -0.091758 -0.043465 0.078693 0.029366 0.020455 -0.018964 1Cu 2dx2y2 -0.009153 -0.004181 0.022971 0.042733 -0.093616 -0.006355 1Cu 2dxy 0.025134 -0.022311 0.080830 0.017150 -0.020679 0.025393 1Cu 3dz2 0.238225 -0.025950 -0.238130 0.255308 -0.377874 -0.070919 1Cu 3dxz -0.030632 0.045536 0.143637 -0.200372 -0.521326 0.279270 1Cu 3dyz 0.577180 0.137005 -0.525037 -0.188042 -0.146265 0.126162 1Cu 3dx2y2 0.044293 0.004351 -0.161410 -0.276207 0.638003 0.035103 1Cu 3dxy -0.150213 0.083828 -0.518101 -0.111104 0.151291 -0.171065 1Cu 4pz -0.127817 -0.037012 -0.091317 1.029766 0.197174 1.032958 1Cu 4px -0.226107 0.050994 -0.266592 0.067831 0.677366 0.404213 1Cu 4py 0.438574 -0.039908 0.240380 0.343733 0.389381 -0.775283 1Cu 4dz2 -0.067879 0.256316 0.152975 -0.686358 -0.973682 -0.019830 1Cu 4dxz 0.339372 0.140382 0.082495 0.872982 -0.540543 0.434948 1Cu 4dyz -0.291241 1.259847 0.122244 -1.233434 -0.512545 0.203078 1Cu 4dx2y2 -0.766879 0.192479 -0.757976 0.051507 0.667116 -0.154297 1Cu 4dxy 0.540764 0.414628 0.322409 -0.308953 -0.014475 -0.074136 1Cu 1f0 -0.001313 0.000738 -0.000349 0.000562 -0.003550 0.002287 1Cu 1f+1 -0.000495 -0.000529 -0.000216 -0.003171 0.001981 -0.001261 1Cu 1f-1 -0.001683 0.000449 -0.000694 -0.004452 -0.000928 -0.001024 1Cu 1f+2 -0.000988 0.001039 -0.001852 0.003183 0.005446 0.003270 1Cu 1f-2 -0.003300 -0.001031 -0.002267 -0.000905 0.000787 0.002053 1Cu 1f+3 0.001398 -0.000053 0.000371 -0.002632 0.004201 -0.003419 1Cu 1f-3 -0.002581 0.001134 -0.002083 -0.001176 0.002479 0.000316 2C 1s -0.001886 0.001094 -0.000779 0.001062 -0.000050 0.004402 2C 2s -0.000680 0.014239 -0.000664 0.008083 0.001499 0.010075 2C 3s -0.201743 -0.500062 -0.066898 -0.276526 -0.083220 -0.024648 2C 4s 1.065006 2.339100 0.373540 1.130266 0.353409 -0.170196 2C 5s 0.150120 -0.652225 -0.042755 -1.373550 -0.699808 -0.629044 2C 1pz 0.084065 0.058938 0.056303 0.039945 0.018691 -0.085107 2C 1px 0.068060 -0.003373 -0.007015 -0.005242 -0.032836 -0.033074 2C 1py 0.009269 0.090275 -0.017914 0.027531 0.004259 0.053521 2C 2pz 0.658222 1.308526 0.139209 0.630505 0.196468 -0.135259 2C 2px -0.044903 0.209701 0.251902 0.033278 0.161625 -0.051635 2C 2py 0.274075 0.871322 0.131974 0.460774 0.152271 -0.162471 2C 3pz 0.170701 0.484599 0.082354 0.036510 -0.078351 -0.371945 2C 3px 0.229975 0.006806 -0.269139 -0.010169 -0.124197 -0.176184 2C 3py 0.451790 0.475333 0.192928 0.010411 0.025404 0.085135 2C 1dz2 -0.015152 -0.002258 -0.009198 0.006498 -0.000456 0.013926 2C 1dxz -0.004907 0.001630 -0.008313 0.004965 0.000642 0.006553 2C 1dyz 0.000096 -0.014616 0.004260 -0.008501 -0.000776 -0.000778 2C 1dx2y2 -0.007144 0.000282 -0.005149 0.007120 0.002259 0.003717 2C 1dxy 0.001515 -0.004213 -0.005491 0.000905 -0.000645 0.001363 2C 2dz2 0.152755 0.474595 0.196142 0.216966 0.146325 -0.265041 2C 2dxz 0.265151 0.285131 -0.120230 0.117779 -0.169080 -0.083372 2C 2dyz 0.281286 0.738395 0.166139 0.389807 0.227206 -0.032318 2C 2dx2y2 -0.122952 -0.383378 0.072596 -0.183817 0.008844 -0.123474 2C 2dxy 0.326976 0.143529 -0.265363 0.169018 -0.204863 0.022402 2C 1f0 -0.001162 0.001802 0.017807 -0.001717 0.013237 -0.009389 2C 1f+1 0.016581 0.008461 -0.006014 0.006125 -0.008846 -0.002518 2C 1f-1 0.022735 0.035325 0.002203 0.023842 0.004002 0.003365 2C 1f+2 0.000243 -0.010425 -0.007032 -0.009796 -0.013260 -0.002849 2C 1f-2 0.008451 0.007866 0.004305 0.004458 -0.003827 0.003292 2C 1f+3 0.000427 0.011759 0.006111 0.004113 0.003528 -0.003415 2C 1f-3 -0.002806 -0.009623 0.000951 -0.001228 0.003241 0.003496 3C 1s 0.002100 -0.001091 0.001266 -0.001422 0.001795 0.009849 3C 2s 0.000308 -0.013754 -0.001104 -0.000284 0.003655 0.021506 3C 3s 0.236027 0.479625 0.200460 -0.146509 0.018955 0.032059 3C 4s -1.175118 -2.245503 -0.975538 0.746854 -0.194973 -0.801031 3C 5s -0.343662 0.730129 0.036721 -0.556758 -0.287126 -3.407730 3C 1pz -0.032067 -0.078450 -0.031199 -0.057187 -0.001745 -0.043758 3C 1px -0.052804 -0.035242 0.018653 0.027958 -0.044925 -0.021121 3C 1py 0.050561 0.053231 0.065241 -0.102212 0.000608 0.129846 3C 2pz -0.477840 -0.747044 -0.247250 0.217605 -0.114962 -0.157620 3C 2px -0.162540 -0.504446 -0.461276 0.124562 0.040061 -0.124660 3C 2py 0.709020 1.227723 0.510595 -0.429483 0.176991 0.618709 3C 3pz -0.032648 -0.414632 -0.177802 0.272467 0.100645 -0.226331 3C 3px -0.371418 -0.232498 0.133814 0.149874 -0.130434 -0.127165 3C 3py 0.419109 0.395216 0.347336 0.026461 0.169719 1.260796 3C 1dz2 0.008212 -0.003448 -0.001975 0.018104 0.005209 -0.002497 3C 1dxz 0.002934 0.001482 0.005922 0.007549 0.002295 0.005090 3C 1dyz -0.010390 -0.013120 -0.003832 -0.006904 -0.003929 -0.009300 3C 1dx2y2 0.000538 -0.000790 0.001715 0.015743 0.000728 -0.014707 3C 1dxy -0.000222 -0.004823 -0.004369 0.004928 -0.002000 -0.008153 3C 2dz2 0.144306 0.033488 -0.158881 -0.187465 0.116753 0.151447 3C 2dxz -0.236341 -0.311417 0.191308 0.082707 -0.130085 -0.000806 3C 2dyz 0.349349 0.602693 0.424333 -0.143524 0.054943 0.450014 3C 2dx2y2 0.121641 0.543514 0.406528 -0.196478 -0.097289 -0.034172 3C 2dxy 0.330834 0.418093 0.025720 -0.218096 0.167304 0.140148 3C 1f0 0.010057 0.025009 0.019215 -0.008089 -0.002486 -0.009622 3C 1f+1 0.003279 0.012463 -0.004220 -0.007307 -0.000186 -0.009970 3C 1f-1 0.008668 0.003962 0.000451 0.008080 0.003312 0.012211 3C 1f+2 0.010751 0.019108 0.013921 -0.005418 -0.006867 -0.005496 3C 1f-2 0.014876 0.015126 0.014401 -0.004183 0.006219 0.015427 3C 1f+3 -0.018280 -0.011557 0.010615 0.013444 -0.011458 -0.007830 3C 1f-3 0.003520 0.008984 0.013737 -0.004807 -0.003666 0.014399 4C 1s 0.001760 0.018104 0.000116 0.001396 0.000174 -0.007263 4C 2s 0.000311 0.047041 -0.001119 -0.002320 -0.001342 -0.020941 4C 3s 0.352611 -0.049195 0.124345 0.456892 0.148890 0.116661 4C 4s -2.151456 -1.664985 -0.685282 -3.182494 -0.928951 -0.516776 4C 5s -1.968301 -5.154960 -0.650999 -1.832193 -0.456123 0.809928 4C 1pz 0.121765 0.088192 0.081928 0.065802 0.047060 -0.090128 4C 1px 0.094194 0.026770 0.003001 -0.013393 -0.093275 -0.026329 4C 1py -0.014782 0.075907 -0.049746 0.100728 0.021964 0.079383 4C 2pz 0.156774 1.303949 0.017052 0.222806 0.187333 -0.155047 4C 2px 0.010005 0.430232 -0.033344 0.036102 -0.273242 0.025660 4C 2py 0.284424 0.831463 0.174824 -0.044855 -0.039077 -0.329258 4C 3pz 0.008445 -1.934843 -0.076366 -2.309223 -0.831234 -0.560209 4C 3px -0.167896 -0.187231 0.747867 -0.721866 -0.572532 -0.010248 4C 3py -0.986134 -1.392483 -0.510076 -1.201304 -0.749098 -0.238498 4C 1dz2 0.009418 0.003633 0.008506 0.003183 0.003118 0.004022 4C 1dxz 0.008935 0.001461 0.001270 0.007450 0.001355 0.002543 4C 1dyz -0.007377 0.006043 -0.006066 0.005488 -0.000487 0.010337 4C 1dx2y2 -0.005938 0.002579 -0.000097 -0.019001 -0.005839 -0.007010 4C 1dxy -0.003732 0.001672 -0.000918 -0.011295 0.001328 0.000669 4C 2dz2 -0.157624 -0.747650 0.194972 -0.454169 0.076977 -0.223769 4C 2dxz 0.235019 -0.271586 -0.120771 -0.133195 -0.433637 -0.140724 4C 2dyz -0.565863 -0.799516 -0.300613 -0.369909 -0.192578 0.348217 4C 2dx2y2 0.093470 0.306828 0.020521 -0.014369 -0.089588 -0.025048 4C 2dxy -0.038940 -0.111562 -0.053188 -0.223729 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0.043996 0.226098 0.199334 -0.137961 7C 1f0 0.006205 -0.007484 0.003493 0.018785 0.003317 0.008641 7C 1f+1 0.021327 -0.000275 0.003773 0.026985 0.010004 0.007130 7C 1f-1 0.017254 -0.039042 0.002086 0.030720 0.011588 -0.002659 7C 1f+2 -0.021546 0.015993 -0.014259 -0.027898 -0.005110 0.003421 7C 1f-2 0.004270 -0.014665 0.001379 0.006739 0.003255 -0.003724 7C 1f+3 0.002670 -0.003260 -0.004628 -0.001162 0.005624 0.001174 7C 1f-3 0.022531 0.008920 0.004296 0.016023 0.009167 -0.002577 8C 1s -0.002193 -0.000783 -0.001372 0.001470 -0.001675 -0.009835 8C 2s -0.001980 -0.013892 -0.000155 0.000538 -0.003231 -0.021376 8C 3s -0.173338 0.524014 -0.157615 0.140933 -0.025474 -0.035665 8C 4s 0.880213 -2.460054 0.776076 -0.723188 0.217660 0.817610 8C 5s 0.418063 0.718679 0.037015 0.535554 0.255802 3.410155 8C 1pz -0.021782 0.084325 -0.024712 -0.057944 -0.002405 -0.043800 8C 1px -0.047546 0.038562 0.021716 0.028153 -0.045457 -0.022358 8C 1py 0.043071 -0.065216 0.060310 -0.101783 0.001441 0.129998 8C 2pz 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0.012420 0.214288 -0.169086 -0.139433 8C 1f0 0.006888 -0.027869 0.017043 -0.007915 -0.002141 -0.009368 8C 1f+1 0.001506 -0.012463 -0.005541 -0.007083 -0.000243 -0.009995 8C 1f-1 0.008176 -0.004966 0.000022 0.008116 0.003319 0.012393 8C 1f+2 0.008246 -0.021453 0.012037 -0.005223 -0.006464 -0.005435 8C 1f-2 0.012702 -0.017768 0.013214 -0.004173 0.006206 0.015299 8C 1f+3 -0.016575 0.013371 0.011648 0.013280 -0.011617 -0.007865 8C 1f-3 0.002320 -0.010436 0.013340 -0.004676 -0.003726 0.014569 9C 1s 0.001858 0.000747 0.000895 -0.001157 0.000108 -0.004394 9C 2s 0.002130 0.013843 0.001852 -0.008443 -0.001431 -0.010110 9C 3s 0.135315 -0.522535 0.027859 0.282087 0.086562 0.026461 9C 4s -0.743520 2.465875 -0.192194 -1.149488 -0.371456 0.160311 9C 5s -0.223250 -0.625233 -0.018867 1.395156 0.691561 0.628571 9C 1pz 0.073465 -0.075790 0.051249 0.041083 0.018149 -0.083262 9C 1px 0.069609 -0.001750 -0.005560 -0.003826 -0.033097 -0.035784 9C 1py -0.001078 -0.085761 -0.024084 0.027984 0.006024 0.052782 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0.266879 -0.173058 0.192219 -0.035591 9C 1f0 -0.001738 -0.002266 0.017921 -0.001979 0.013205 -0.010134 9C 1f+1 0.014467 -0.010273 -0.005520 0.006045 -0.007784 -0.002179 9C 1f-1 0.017967 -0.038110 -0.001003 0.024459 0.004229 0.003822 9C 1f+2 0.002148 0.009741 -0.006892 -0.009415 -0.013412 -0.002661 9C 1f-2 0.007982 -0.008963 0.003348 0.004698 -0.004279 0.003158 9C 1f+3 -0.001215 -0.012387 0.005068 0.004154 0.003553 -0.004167 9C 1f-3 -0.002251 0.009351 0.002272 -0.001124 0.003709 0.002723 10H 1s -0.003622 -0.046753 0.016690 -0.023658 -0.001667 -0.011336 10H 2s 0.270605 0.224428 -0.356875 0.136452 -0.278725 -0.011363 10H 3s -0.039467 0.283663 0.231008 0.177721 0.228900 0.087277 10H 1pz 0.021826 0.021870 -0.018275 -0.005499 -0.028090 -0.003337 10H 1px -0.018110 -0.002332 0.021194 -0.005705 0.013855 0.007722 10H 1py 0.012168 -0.006225 -0.027100 0.000636 -0.018008 -0.012881 11H 1s -0.017352 0.004476 -0.010200 -0.003366 -0.004584 0.029366 11H 2s 0.093581 -0.044842 0.046360 -0.035639 0.061900 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-0.005216 -0.004310 0.005342 -0.001013 30O 1dxy 0.001867 -0.000688 -0.003343 -0.004510 0.002060 -0.004272 30O 2dz2 0.000452 -0.005991 -0.031179 0.008640 -0.008515 -0.012147 30O 2dxz 0.006622 0.000111 0.040579 -0.078745 -0.004378 -0.010496 30O 2dyz 0.058812 -0.013629 -0.038223 -0.013707 0.022763 0.031232 30O 2dx2y2 -0.012495 0.022723 -0.011920 -0.028196 0.031753 0.022704 30O 2dxy -0.051066 0.007814 -0.066241 0.012736 -0.027088 -0.009247 30O 1f0 -0.002426 -0.000417 -0.001075 0.001623 -0.001719 0.001787 30O 1f+1 0.001360 0.001077 -0.000803 0.001150 0.000195 -0.002588 30O 1f-1 0.000663 0.000702 0.000724 0.001298 -0.000053 0.000544 30O 1f+2 0.003121 0.000970 0.003033 -0.003548 0.000850 0.000740 30O 1f-2 0.004447 -0.003159 0.006493 -0.003328 -0.000972 0.001591 30O 1f+3 0.001412 0.003463 -0.003072 -0.000953 0.002092 -0.006192 30O 1f-3 0.004221 0.000174 0.004244 -0.002516 0.002220 0.002065 31O 1s 0.010980 -0.011206 0.003766 -0.003279 -0.002685 -0.013851 31O 2s 0.026494 -0.023465 0.004905 -0.008187 -0.004637 -0.029452 31O 3s -0.039210 -0.049801 0.075120 0.023938 -0.040414 -0.054607 31O 4s -0.372011 0.909420 -0.795159 0.065318 0.421558 1.051124 31O 5s 2.263704 -2.406987 2.795806 -1.193608 -0.365017 -2.291861 31O 1pz 0.028054 -0.015979 -0.040055 -0.042141 0.016391 -0.021719 31O 1px -0.000444 0.005092 -0.006824 0.010534 -0.052251 -0.027408 31O 1py -0.051975 0.017117 0.033248 0.010166 -0.015453 0.005821 31O 2pz 0.128764 0.034022 0.001471 -0.132784 0.061066 -0.030586 31O 2px -0.126378 -0.057954 0.004223 0.094780 -0.169624 -0.154360 31O 2py -0.179123 -0.074250 -0.051243 0.086820 -0.033820 0.033407 31O 3pz 0.027305 -0.140690 -0.153867 0.055160 -0.027739 0.318698 31O 3px -0.850145 0.906548 -0.814371 0.853340 0.320528 1.110167 31O 3py 0.293911 0.103757 0.257230 0.320516 -0.306323 -0.580484 31O 1dz2 0.001267 -0.003219 0.004386 -0.007345 -0.000230 -0.001141 31O 1dxz 0.003535 -0.002907 -0.003011 -0.001919 0.000782 -0.003613 31O 1dyz -0.002057 0.001230 0.010819 0.002576 -0.004320 0.000390 31O 1dx2y2 -0.008225 0.008016 0.005859 0.004219 -0.005378 0.000951 31O 1dxy -0.001946 -0.000682 0.003296 0.004511 -0.002094 0.004278 31O 2dz2 -0.001462 -0.008177 0.030230 -0.008488 0.008573 0.012162 31O 2dxz -0.006411 0.004752 -0.040998 0.078701 0.004410 0.010655 31O 2dyz -0.060256 -0.009122 0.037017 0.013676 -0.022787 -0.031047 31O 2dx2y2 0.015485 0.019989 0.013485 0.027535 -0.031879 -0.022546 31O 2dxy 0.051418 -0.003610 0.067133 -0.012589 0.027031 0.009014 31O 1f0 -0.002379 0.000832 -0.001042 0.001619 -0.001718 0.001773 31O 1f+1 0.001223 -0.001169 -0.000897 0.001117 0.000192 -0.002580 31O 1f-1 0.000572 -0.000837 0.000672 0.001289 -0.000053 0.000542 31O 1f+2 0.002902 -0.001607 0.002916 -0.003512 0.000859 0.000740 31O 1f-2 0.004804 0.001948 0.006749 -0.003389 -0.000992 0.001540 31O 1f+3 0.000927 -0.003372 -0.003388 -0.000875 0.002104 -0.006163 31O 1f-3 0.004162 -0.001046 0.004219 -0.002528 0.002228 0.002032 32O 1s -0.000071 0.000395 -0.000639 -0.000963 0.002311 0.000000 32O 2s -0.000851 0.000807 -0.002269 -0.002802 0.009194 -0.000766 32O 3s 0.010882 0.002404 0.012946 0.009770 -0.072790 0.013747 32O 4s -0.084411 -0.034251 -0.056111 -0.015020 0.326623 -0.090644 32O 5s 0.429591 0.087647 0.304884 0.093077 -1.097971 0.342717 32O 1pz 0.005251 0.001479 0.007028 -0.026917 0.019535 -0.009032 32O 1px -0.011938 -0.001133 0.007198 0.007183 -0.071030 0.001462 32O 1py -0.027355 0.003221 -0.016628 -0.009537 -0.006538 0.003907 32O 2pz 0.018408 -0.039535 0.002894 -0.002181 -0.019546 -0.011988 32O 2px -0.030432 -0.017368 -0.022844 -0.006594 0.030458 -0.023260 32O 2py -0.004292 0.000178 0.008826 -0.002690 -0.014986 0.013049 32O 3pz 0.002699 0.211161 -0.053482 -0.095057 0.001132 0.088503 32O 3px 0.038097 0.086634 0.059939 -0.058174 -0.140409 0.095684 32O 3py 0.316992 0.001875 0.119163 0.047532 -0.073332 0.055972 32O 1dz2 0.002822 -0.001403 0.002668 0.000463 0.001180 -0.000303 32O 1dxz 0.002048 0.001232 0.001254 0.000065 -0.001577 0.001761 32O 1dyz -0.001174 -0.001204 0.000112 0.002346 0.000493 0.000242 32O 1dx2y2 0.000464 0.000360 -0.000441 -0.001361 0.006060 0.000074 32O 1dxy 0.001019 -0.000297 0.000278 0.001056 0.000958 -0.000224 32O 2dz2 0.070534 -0.023841 0.045245 -0.085774 -0.011376 0.024424 32O 2dxz 0.062792 0.032804 0.016616 0.140823 -0.044925 0.018358 32O 2dyz -0.035843 0.012157 -0.066720 0.064823 -0.025182 -0.013049 32O 2dx2y2 -0.017471 0.017785 -0.059867 0.002740 0.198898 -0.027749 32O 2dxy 0.149543 -0.004182 0.066135 0.022369 0.083080 0.016263 32O 1f0 0.000418 -0.000453 0.001735 0.000437 -0.001652 0.000634 32O 1f+1 -0.000647 -0.000214 -0.000644 -0.003297 0.000224 0.000120 32O 1f-1 -0.000193 -0.001690 0.000687 -0.000837 -0.000791 0.000534 32O 1f+2 0.000030 0.000337 -0.000604 0.002318 0.002190 -0.000034 32O 1f-2 0.000020 0.002410 -0.000780 0.001594 -0.000478 -0.000236 32O 1f+3 0.001706 -0.000356 0.001374 -0.001511 0.001253 0.000128 32O 1f-3 -0.002471 -0.001020 -0.000757 -0.000758 -0.001594 -0.000207 33O 1s -0.005240 0.010163 0.003451 -0.015121 -0.007333 -0.004770 33O 2s -0.014258 0.021837 0.010034 -0.032208 -0.013648 -0.010971 33O 3s 0.060105 0.033233 -0.042703 -0.040759 -0.072165 -0.000452 33O 4s -0.096394 -0.776584 0.158271 1.116407 0.891989 0.262720 33O 5s -0.833433 2.407004 -0.651865 -4.419790 -2.099383 -0.554074 33O 1pz -0.031086 0.015808 0.047057 -0.010669 0.020575 -0.015564 33O 1px 0.026295 -0.026375 0.008631 0.021778 -0.035198 -0.022220 33O 1py -0.041830 0.012817 0.027591 0.001711 0.011967 0.013882 33O 2pz -0.118444 -0.090981 0.029553 -0.167077 0.001320 -0.014560 33O 2px 0.189867 0.016156 0.008574 0.117766 -0.111587 -0.047586 33O 2py -0.069479 -0.000926 0.006790 -0.055322 -0.032824 -0.012802 33O 3pz -0.332085 0.512747 -0.191572 0.601473 0.677549 0.057044 33O 3px 0.316214 -0.971591 -0.006003 1.084231 0.156178 0.436427 33O 3py 0.321799 -0.252120 0.263951 0.575077 0.678836 0.180175 33O 1dz2 -0.004008 0.005657 0.008931 -0.003801 0.006873 -0.004352 33O 1dxz -0.002408 0.001967 0.000848 -0.002489 0.001955 -0.001668 33O 1dyz -0.007920 0.001772 0.005068 0.003894 0.007593 -0.000039 33O 1dx2y2 0.005923 -0.007399 -0.002720 0.005260 -0.003596 0.001226 33O 1dxy 0.003697 -0.004043 0.003691 0.001067 0.002598 -0.002199 33O 2dz2 -0.036584 0.027839 -0.003134 0.004110 0.034269 -0.007876 33O 2dxz 0.026654 -0.010006 0.005913 0.082749 -0.004067 0.016661 33O 2dyz -0.032221 0.001631 0.044802 0.030442 0.031149 0.003030 33O 2dx2y2 -0.044978 -0.005470 -0.030059 0.002238 -0.018477 0.006956 33O 2dxy 0.020587 -0.026826 0.061567 0.011590 -0.007089 -0.018183 33O 1f0 0.003899 -0.001876 0.001782 0.003502 -0.000072 0.000633 33O 1f+1 -0.000364 0.003322 0.002267 0.001711 0.002695 0.000127 33O 1f-1 0.000530 -0.000004 0.001599 0.000504 0.002049 -0.001099 33O 1f+2 -0.003766 0.000183 -0.003235 -0.007906 -0.001784 0.000754 33O 1f-2 0.001038 0.002310 0.001513 -0.000004 0.002061 -0.001278 33O 1f+3 -0.003516 0.001984 -0.001170 -0.003926 0.000952 -0.002352 33O 1f-3 -0.000279 0.001435 0.001912 -0.001505 0.000119 -0.002697 34O 1s 0.004778 -0.010944 0.008633 -0.005200 0.001245 -0.015598 34O 2s 0.009045 -0.023310 0.022612 -0.009921 0.001756 -0.032918 34O 3s 0.032406 -0.039735 -0.072507 -0.036212 0.031064 -0.068443 34O 4s -0.567611 0.858574 0.007356 0.544442 -0.293664 1.241420 34O 5s 2.461923 -2.616951 1.225085 -2.234101 0.158194 -2.639139 34O 1pz -0.024598 -0.008629 0.032877 -0.011699 0.002069 -0.036891 34O 1px -0.006746 -0.032642 0.056470 -0.001073 -0.039409 0.023643 34O 1py 0.013146 0.005295 -0.043315 -0.030070 -0.011784 0.013113 34O 2pz -0.017482 -0.006109 0.017221 -0.029593 0.013222 -0.123667 34O 2px 0.096065 0.053003 0.259242 -0.090195 -0.129521 0.138732 34O 2py -0.061114 -0.052065 -0.065724 0.007840 -0.028003 0.093474 34O 3pz -0.212112 0.436604 -0.071572 0.384419 0.029238 0.915291 34O 3px 0.662109 -1.013981 0.610507 0.055489 -0.155438 -0.488072 34O 3py 0.592638 -0.130430 0.264075 -0.371445 0.401356 -1.006540 34O 1dz2 0.002890 -0.002493 0.000407 -0.002909 -0.000303 -0.002660 34O 1dxz -0.002212 -0.006070 0.004580 -0.002440 -0.005034 -0.000392 34O 1dyz 0.007523 -0.001404 -0.004866 -0.003113 0.005414 0.001245 34O 1dx2y2 -0.000602 0.005236 -0.009854 -0.003357 0.003614 0.002700 34O 1dxy 0.001339 0.005548 -0.010381 -0.003261 0.002219 -0.002500 34O 2dz2 0.013611 -0.004312 -0.019823 0.041041 0.026888 0.001066 34O 2dxz 0.004498 -0.014196 -0.000899 -0.020883 -0.027393 0.026803 34O 2dyz 0.048869 -0.012134 -0.039934 -0.035239 -0.011359 -0.014112 34O 2dx2y2 0.070363 -0.006122 0.037309 -0.022336 -0.004873 0.002576 34O 2dxy -0.036044 0.029487 -0.053324 -0.022526 0.018013 -0.040855 34O 1f0 0.002948 -0.000964 0.002089 -0.000704 0.000324 -0.000371 34O 1f+1 -0.004678 -0.000480 -0.002814 0.003596 0.000756 -0.000753 34O 1f-1 0.002152 0.001118 0.000057 -0.000591 0.001518 -0.000754 34O 1f+2 -0.000666 0.002681 -0.002433 -0.002218 0.002891 0.002312 34O 1f-2 0.002443 0.000580 -0.001067 -0.000861 0.001640 0.004529 34O 1f+3 -0.007008 0.001861 -0.004534 0.004699 0.001428 -0.001673 34O 1f-3 0.003104 0.003675 -0.001099 -0.001395 0.002100 0.003063 35O 1s -0.002072 0.010246 -0.004494 -0.013833 -0.002913 -0.006093 35O 2s -0.002675 0.021151 -0.012705 -0.030412 -0.008577 -0.013223 35O 3s -0.037975 0.053427 0.056016 -0.020155 0.050940 -0.019076 35O 4s 0.464283 -0.868362 -0.147776 0.948351 -0.167727 0.464612 35O 5s -2.050327 2.054578 -0.056166 -3.587411 -0.641568 -0.963430 35O 1pz 0.032759 0.008945 -0.030182 -0.033646 -0.008899 -0.025539 35O 1px 0.016816 0.005981 -0.005578 -0.011563 -0.055469 0.011903 35O 1py 0.011803 0.018959 -0.049404 -0.014331 -0.031034 0.029055 35O 2pz -0.012849 -0.044129 -0.018249 -0.129443 -0.010049 -0.060290 35O 2px -0.048567 -0.121345 -0.093408 -0.113079 -0.205738 0.060927 35O 2py -0.053527 -0.038919 -0.098932 -0.116448 -0.094833 0.017368 35O 3pz 0.338469 -0.238039 0.096899 1.125042 0.180826 0.487836 35O 3px -0.561269 0.772777 -0.114262 -1.286198 -0.440993 -0.278282 35O 3py 0.146193 -0.049524 0.047281 0.253626 -0.300384 0.131103 35O 1dz2 0.005522 0.000599 -0.003537 -0.002598 -0.005767 -0.001484 35O 1dxz 0.003323 0.006357 -0.004187 -0.004691 -0.007394 -0.000894 35O 1dyz 0.007827 0.001749 -0.007288 0.001483 -0.007781 0.000916 35O 1dx2y2 0.001739 -0.005827 0.003775 0.006426 0.004746 -0.002240 35O 1dxy 0.002109 0.000848 -0.001269 0.003473 0.001435 0.002253 35O 2dz2 0.026053 0.003885 -0.030470 0.060522 0.024276 0.013157 35O 2dxz -0.024626 0.010294 0.006057 -0.017037 -0.045929 0.001341 35O 2dyz 0.065788 -0.007218 -0.033494 0.002417 -0.020071 -0.001243 35O 2dx2y2 -0.017625 -0.016954 -0.014260 -0.034921 -0.002726 -0.022941 35O 2dxy -0.054614 -0.007537 -0.032662 -0.026199 -0.035418 0.011854 35O 1f0 0.001387 0.002634 -0.000562 -0.001116 -0.001658 0.001118 35O 1f+1 0.004654 -0.000396 0.000058 0.003697 0.002308 -0.000332 35O 1f-1 0.004771 0.001571 0.000469 0.003624 -0.001277 -0.000957 35O 1f+2 -0.002663 -0.002835 0.001702 0.000865 0.002653 0.001598 35O 1f-2 0.000479 -0.001766 0.000710 -0.000808 0.000752 -0.000093 35O 1f+3 0.000861 -0.001069 -0.000361 0.004308 0.003116 0.002462 35O 1f-3 0.006361 0.001238 0.000939 0.005067 0.002463 0.000542 282 283 284 285 286 287 1.23289 1.30563 1.30991 1.32021 1.32923 1.33004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000079 -0.001849 0.000862 0.000674 0.000359 0.006041 0Cu 2s -0.000658 0.003320 -0.002086 -0.001640 -0.000985 -0.017801 0Cu 3s -0.000044 -0.019258 0.008054 0.006284 0.003165 0.051113 0Cu 4s 0.007328 -0.001921 0.007197 0.005802 0.004739 0.092882 0Cu 5s -0.001379 0.066295 -0.007439 -0.152720 -0.112237 -2.346403 0Cu 6s 0.109754 0.089733 -0.262123 -0.014964 0.044041 0.163304 0Cu 1pz -0.016343 0.000032 0.003794 0.009947 0.001212 0.003835 0Cu 1px -0.001676 0.011037 -0.002983 0.001619 -0.000932 -0.012302 0Cu 1py -0.016749 -0.014278 0.007727 -0.000119 0.001870 -0.005329 0Cu 2pz 0.053404 -0.000747 -0.013087 -0.036044 0.001272 -0.013984 0Cu 2px 0.005949 -0.037152 0.010800 -0.006070 0.005025 0.044398 0Cu 2py 0.052617 0.050920 -0.029405 0.000443 -0.006420 0.019276 0Cu 3pz -0.024612 0.007631 0.011860 0.055383 -0.051856 0.023516 0Cu 3px -0.010175 0.028592 -0.012515 0.011069 -0.021668 -0.070046 0Cu 3py 0.007884 -0.071031 0.045280 -0.001057 0.004531 -0.030080 0Cu 1dz2 0.034592 0.002520 -0.001333 0.064424 0.023032 0.009073 0Cu 1dxz -0.056854 0.005113 0.004413 -0.021843 -0.032737 0.026047 0Cu 1dyz -0.003325 -0.030136 0.010577 0.118956 -0.008065 -0.012701 0Cu 1dx2y2 -0.005243 -0.024961 0.028215 0.009597 -0.013939 -0.035755 0Cu 1dxy -0.055160 0.047004 -0.018206 0.046609 -0.000301 -0.015935 0Cu 2dz2 0.025422 0.002381 -0.002120 0.044079 0.001232 0.005394 0Cu 2dxz -0.038597 0.006906 -0.002929 -0.008807 0.001234 0.016604 0Cu 2dyz -0.002013 -0.020394 0.011209 0.096828 -0.000597 -0.011609 0Cu 2dx2y2 -0.006233 -0.012339 0.026943 0.011082 -0.001042 -0.023485 0Cu 2dxy -0.034940 0.020809 -0.030423 0.037589 -0.000885 -0.012659 0Cu 3dz2 -0.165680 -0.006652 0.012965 -0.436018 -0.003775 -0.020164 0Cu 3dxz 0.247917 -0.055253 0.022826 0.089692 -0.010360 -0.119233 0Cu 3dyz 0.017880 0.185242 -0.080668 -0.971169 0.011255 0.128616 0Cu 3dx2y2 0.043678 0.115417 -0.191686 -0.114538 0.007403 0.172694 0Cu 3dxy 0.237421 -0.141574 0.207352 -0.380455 0.010917 0.107071 0Cu 4pz -0.459852 -0.072525 0.028040 -0.313640 0.666466 -0.212397 0Cu 4px 0.097323 0.049033 -0.089142 -0.065725 0.222742 0.612278 0Cu 4py -1.232005 0.319610 0.231436 0.027921 0.058973 0.255156 0Cu 4dz2 0.115512 0.015422 -0.224707 -0.203857 0.159640 -0.526310 0Cu 4dxz -0.167574 0.114395 -0.211673 0.503453 -0.189448 -0.735708 0Cu 4dyz 0.398789 0.062475 -0.259738 0.319578 0.364510 -0.224396 0Cu 4dx2y2 0.114998 0.641730 -0.359530 0.291957 0.072080 1.134126 0Cu 4dxy 0.611358 -0.831702 0.400789 0.142615 0.047554 0.095925 0Cu 1f0 0.002017 -0.002411 -0.000332 -0.001215 0.000537 -0.001626 0Cu 1f+1 0.000284 -0.000191 -0.000387 0.000443 0.000301 0.000711 0Cu 1f-1 0.003950 -0.002054 -0.000739 0.001620 -0.001001 -0.000486 0Cu 1f+2 -0.000305 -0.000801 -0.000187 -0.002127 0.000796 0.001316 0Cu 1f-2 0.002955 -0.002670 -0.000333 0.000369 -0.000382 -0.000198 0Cu 1f+3 -0.001620 0.001796 0.000908 0.001063 -0.000113 0.001985 0Cu 1f-3 0.001667 -0.000848 -0.000439 -0.000452 -0.000065 0.000847 1Cu 1s -0.000092 -0.001862 -0.000894 0.000694 0.000065 0.006018 1Cu 2s 0.000718 0.003324 0.002276 -0.001684 -0.000269 -0.017684 1Cu 3s -0.000028 -0.019423 -0.008163 0.006480 0.000410 0.050999 1Cu 4s -0.007816 -0.001691 -0.008902 0.006029 0.001862 0.091960 1Cu 5s 0.012965 0.070434 0.044837 -0.157538 -0.059040 -2.351374 1Cu 6s -0.113477 0.089610 0.257713 -0.016851 -0.031190 0.174550 1Cu 1pz -0.016484 -0.000085 0.003563 -0.010145 0.001291 -0.004125 1Cu 1px -0.001855 -0.011232 -0.003008 -0.001454 0.000018 0.012466 1Cu 1py -0.016702 0.014574 0.007191 0.000188 0.002097 0.005521 1Cu 2pz 0.053876 0.000932 -0.012311 0.036837 0.000989 0.014541 1Cu 2px 0.006552 0.037807 0.010941 0.005642 0.001577 -0.045022 1Cu 2py 0.052460 -0.051946 -0.027493 -0.000739 -0.007278 -0.019889 1Cu 3pz -0.024967 -0.007523 0.011386 -0.057096 -0.051541 -0.019660 1Cu 3px -0.010690 -0.028868 -0.013261 -0.011891 -0.016083 0.071354 1Cu 3py 0.007986 0.071815 0.042637 0.001789 0.006276 0.030122 1Cu 1dz2 -0.034645 0.003150 0.000021 0.064829 -0.024478 0.011869 1Cu 1dxz 0.056956 0.003222 -0.005397 -0.020298 0.035435 0.023014 1Cu 1dyz 0.002674 -0.031472 -0.012773 0.118851 0.003186 -0.013065 1Cu 1dx2y2 0.005093 -0.026631 -0.027444 0.009793 0.010780 -0.038391 1Cu 1dxy 0.055439 0.047028 0.015363 0.046195 -0.002095 -0.014824 1Cu 2dz2 -0.025385 0.002972 0.001036 0.044879 -0.002470 0.006175 1Cu 2dxz 0.038620 0.005756 0.002305 -0.008208 0.000530 0.016416 1Cu 2dyz 0.001639 -0.021087 -0.013113 0.096392 -0.003621 -0.011555 1Cu 2dx2y2 0.006201 -0.013585 -0.026548 0.010690 -0.001148 -0.024640 1Cu 2dxy 0.035104 0.021291 0.028708 0.037681 -0.001073 -0.012088 1Cu 3dz2 0.164974 -0.010108 -0.002198 -0.442830 0.018379 -0.025723 1Cu 3dxz -0.247691 -0.047671 -0.019149 0.084754 -0.003009 -0.117952 1Cu 3dyz -0.015269 0.190732 0.099972 -0.967900 0.032806 0.127320 1Cu 3dx2y2 -0.043178 0.124267 0.188832 -0.111652 0.010087 0.180781 1Cu 3dxy -0.238236 -0.144266 -0.192532 -0.380799 0.008688 0.102906 1Cu 4pz -0.464277 0.052577 0.019900 0.320364 0.673584 0.143067 1Cu 4px 0.097448 -0.060390 -0.078958 0.079100 0.174428 -0.633168 1Cu 4py -1.230089 -0.303130 0.239751 -0.030466 0.039772 -0.239347 1Cu 4dz2 -0.110010 0.022158 0.229487 -0.204758 -0.201526 -0.515629 1Cu 4dxz 0.179889 0.122530 0.225544 0.512631 0.117418 -0.727978 1Cu 4dyz -0.395989 0.101030 0.253338 0.302506 -0.406995 -0.209152 1Cu 4dx2y2 -0.117425 0.672601 0.322207 0.307999 0.004323 1.134076 1Cu 4dxy -0.610225 -0.818159 -0.380511 0.141339 -0.058115 0.079794 1Cu 1f0 0.002040 0.002398 -0.000407 0.001206 0.000595 0.001568 1Cu 1f+1 0.000295 0.000218 -0.000355 -0.000409 0.000240 -0.000705 1Cu 1f-1 0.003955 0.002019 -0.000851 -0.001616 -0.000923 0.000592 1Cu 1f+2 -0.000278 0.000757 -0.000153 0.002147 0.000616 -0.001420 1Cu 1f-2 0.002973 0.002655 -0.000392 -0.000387 -0.000358 0.000177 1Cu 1f+3 -0.001627 -0.001738 0.000963 -0.001038 -0.000220 -0.001891 1Cu 1f-3 0.001680 0.000820 -0.000452 0.000476 -0.000157 -0.000814 2C 1s -0.009661 -0.003805 -0.002111 0.008491 0.006244 0.008669 2C 2s -0.019760 -0.013011 -0.007910 0.024544 0.023212 0.032331 2C 3s -0.080820 0.176957 0.230347 -0.215227 -0.468243 -0.553308 2C 4s 0.983421 -0.646121 -1.222825 0.328575 2.166317 2.374856 2C 5s 2.899365 1.004196 -1.522521 -5.234184 1.758062 0.839164 2C 1pz 0.127701 0.022985 0.033279 -0.101393 0.016277 -0.031925 2C 1px 0.034350 -0.037370 0.024510 0.005492 -0.032626 -0.064936 2C 1py 0.055413 -0.018492 -0.137243 -0.026499 0.035292 0.089013 2C 2pz 0.697030 -0.230573 -0.429527 0.290651 0.827793 0.957611 2C 2px 0.204165 0.007257 -0.043960 0.027693 0.140814 0.202958 2C 2py 0.276218 -0.216678 -0.161683 0.166112 0.665325 0.602030 2C 3pz 1.183651 0.129539 -0.514326 -1.233732 0.409650 0.414829 2C 3px 0.444307 -0.014859 -0.177178 -0.331706 -0.135831 -0.129179 2C 3py 0.156757 -0.071308 -0.301143 -0.410876 0.882670 0.706740 2C 1dz2 -0.009148 -0.002954 -0.017505 0.009114 -0.013264 -0.001381 2C 1dxz -0.006398 0.001060 -0.008476 0.001061 -0.001064 0.004588 2C 1dyz -0.014901 0.002977 0.015635 0.007724 0.000628 -0.009960 2C 1dx2y2 0.010136 0.000711 -0.014139 -0.005746 -0.010224 0.001687 2C 1dxy -0.001130 0.002400 -0.001525 -0.001364 -0.003245 -0.001842 2C 2dz2 0.144957 -0.093594 0.039150 0.057755 0.358811 0.305637 2C 2dxz -0.090016 -0.160194 -0.028094 0.155332 0.297963 0.189376 2C 2dyz 0.531868 -0.081660 -0.137399 0.189853 0.117001 0.307479 2C 2dx2y2 0.064694 0.098760 0.144428 -0.151870 -0.273568 -0.287380 2C 2dxy 0.196957 -0.013501 -0.054400 0.136824 -0.119311 -0.063436 2C 1f0 -0.002023 0.002058 -0.003744 -0.005993 0.007620 0.005861 2C 1f+1 0.015377 -0.001352 -0.001560 0.008796 -0.014374 -0.011064 2C 1f-1 -0.001497 -0.006955 -0.023112 0.013035 0.042685 0.033099 2C 1f+2 -0.022654 -0.004289 0.003977 0.001429 0.005848 0.001462 2C 1f-2 -0.009140 -0.010178 -0.016580 0.004880 0.023560 0.015945 2C 1f+3 0.004680 -0.003655 0.005647 0.007613 0.003389 0.001271 2C 1f-3 0.015232 0.005734 -0.002422 -0.009804 -0.016449 -0.010294 3C 1s 0.004316 -0.001125 0.001122 -0.005997 0.004883 0.011312 3C 2s 0.011954 -0.005588 0.001630 -0.015521 0.019258 0.039897 3C 3s -0.117623 0.096716 -0.077848 0.072330 -0.437057 -0.625312 3C 4s 0.239935 -0.464623 0.551141 0.264299 2.090567 2.495173 3C 5s -1.216344 -0.964293 3.365139 5.270915 0.840168 -0.898114 3C 1pz 0.038101 -0.037232 0.031125 0.030172 0.150450 0.070500 3C 1px 0.013971 0.033748 0.027309 0.068441 0.062617 0.048948 3C 1py 0.058781 -0.006112 0.021653 -0.075720 0.058849 0.074279 3C 2pz -0.013833 -0.086105 0.081060 0.005387 0.344110 0.579263 3C 2px 0.051392 -0.100331 0.101507 -0.048540 0.282086 0.393597 3C 2py -0.086334 0.248008 -0.134541 0.039808 -0.854663 -1.021399 3C 3pz 0.145649 -0.233823 0.661761 0.497016 0.379944 0.493915 3C 3px 0.028257 -0.132961 0.345844 0.433204 0.304192 0.326295 3C 3py 0.452272 0.257812 -0.430487 -1.297805 -0.427972 0.079719 3C 1dz2 -0.005003 -0.000000 0.012893 0.001250 -0.017583 0.001783 3C 1dxz -0.001631 0.000283 0.008990 -0.005016 -0.013096 -0.001455 3C 1dyz 0.000035 -0.004829 -0.005854 0.007194 0.016746 0.006702 3C 1dx2y2 -0.007907 -0.004326 -0.000440 0.006844 -0.009829 -0.004775 3C 1dxy -0.001724 0.003057 -0.001698 0.009434 0.003423 0.003961 3C 2dz2 0.179098 -0.101458 0.128255 -0.049650 0.112226 0.033575 3C 2dxz 0.055871 0.061723 -0.012597 0.010429 0.162190 0.281372 3C 2dyz -0.116170 0.133948 0.231193 0.151385 -0.315412 -0.245980 3C 2dx2y2 0.073206 0.164431 -0.179536 0.081322 -0.154936 -0.408889 3C 2dxy -0.029714 -0.041868 0.061980 0.003876 -0.198127 -0.304242 3C 1f0 -0.006358 0.004818 -0.025748 0.005862 -0.021015 -0.030120 3C 1f+1 0.004755 -0.000164 -0.005406 0.005812 0.004044 -0.011054 3C 1f-1 -0.004231 0.002362 0.008247 0.005234 0.004509 0.005846 3C 1f+2 -0.006700 0.006398 -0.024919 0.002197 -0.025924 -0.027940 3C 1f-2 -0.006840 -0.004565 0.000341 0.002927 -0.010112 -0.006235 3C 1f+3 0.001445 0.015283 0.001117 0.004122 0.012146 0.011217 3C 1f-3 0.003077 0.007215 0.008910 0.009889 0.000938 0.008311 4C 1s 0.012135 -0.001052 0.010531 -0.000776 -0.019560 -0.005064 4C 2s 0.034300 -0.003444 0.031296 -0.004356 -0.056486 -0.013270 4C 3s -0.025938 0.090549 -0.215906 0.065906 0.333439 -0.046836 4C 4s 0.282297 -0.188442 0.303077 -0.735702 -0.607425 0.238133 4C 5s -2.748121 0.257064 -0.589351 -1.400810 0.791384 0.971210 4C 1pz 0.092018 -0.022365 -0.048366 -0.086296 0.153839 0.087213 4C 1px 0.002728 -0.079332 -0.020602 0.046243 0.020146 -0.022178 4C 1py 0.130638 0.019552 -0.047402 -0.035731 0.034927 0.087522 4C 2pz 0.713539 -0.310073 -0.523098 0.302282 0.776639 1.173302 4C 2px 0.104346 -0.257783 -0.072970 0.424499 0.112133 0.195489 4C 2py 0.334794 -0.324155 -0.058377 0.329079 0.715399 0.691702 4C 3pz 1.726935 0.624699 -2.248728 -5.712242 2.839992 2.184112 4C 3px 0.111260 0.079309 -0.127342 -1.032188 0.629044 0.540398 4C 3py 1.667923 0.509435 -1.786086 -4.065182 1.194404 1.303910 4C 1dz2 -0.016860 -0.006620 0.014991 0.012078 0.023446 0.000363 4C 1dxz -0.010833 0.005437 0.011361 0.005346 0.012567 -0.001847 4C 1dyz -0.019108 -0.000157 -0.013483 0.023127 -0.003838 0.007965 4C 1dx2y2 0.008648 0.001758 0.016407 -0.001925 0.012553 0.010247 4C 1dxy -0.002829 -0.007434 -0.001232 0.001318 0.002556 0.005857 4C 2dz2 -0.300220 0.266598 0.471566 -0.346956 -0.435598 -0.619298 4C 2dxz 0.098277 0.023974 0.393234 0.188480 -0.633698 -0.761793 4C 2dyz -0.590762 0.152353 0.051322 -0.109435 -0.478782 -0.408725 4C 2dx2y2 -0.378840 -0.195289 -0.218223 0.167719 1.088879 0.925569 4C 2dxy -0.370919 -0.287975 -0.169404 0.195267 0.291768 0.198752 4C 1f0 0.010207 0.001132 -0.008637 0.004155 -0.008557 -0.008379 4C 1f+1 0.012871 0.010121 -0.004990 -0.006487 -0.011831 -0.023166 4C 1f-1 0.019144 -0.005506 -0.004442 0.003467 0.015787 0.021330 4C 1f+2 -0.009701 -0.002974 -0.005916 -0.007406 -0.004121 0.012395 4C 1f-2 0.005572 -0.002312 -0.002475 0.005151 0.003199 0.008254 4C 1f+3 0.002892 0.002692 -0.000871 -0.006806 0.005592 0.008583 4C 1f-3 0.003877 0.017332 0.001839 -0.013361 -0.008696 -0.022242 5C 1s -0.005468 -0.002397 -0.022655 -0.000032 -0.010803 -0.005323 5C 2s -0.017517 -0.008532 -0.066014 0.002514 -0.031705 -0.015089 5C 3s 0.220799 0.192163 0.458348 -0.106917 0.187545 0.012163 5C 4s -1.293778 -0.683745 -0.835443 0.869452 -0.277541 -0.175264 5C 5s 0.182721 -0.141204 0.389259 1.520061 0.904969 0.321599 5C 1pz 0.076016 -0.100841 0.018286 0.039274 0.134829 0.049080 5C 1px 0.032536 0.071502 -0.005938 0.082003 0.063982 0.060105 5C 1py 0.050820 0.016841 -0.029712 -0.081493 -0.055856 -0.055335 5C 2pz -0.207898 -0.357208 0.072931 -0.125192 0.255354 0.657071 5C 2px -0.048165 0.469349 0.076273 0.212490 0.303924 0.538206 5C 2py 0.051705 0.499018 0.100783 0.149433 -1.009132 -1.213181 5C 3pz -0.891515 -0.741430 1.546110 3.766841 1.452609 -0.066250 5C 3px -0.367293 -0.343788 1.297176 2.369821 0.854856 -0.089336 5C 3py 1.255217 1.188117 -3.425184 -6.037941 -1.849146 -0.321810 5C 1dz2 0.001194 0.003324 -0.016542 0.000387 0.016847 -0.010143 5C 1dxz 0.007183 -0.000146 0.002336 -0.003477 0.009436 -0.004866 5C 1dyz -0.005034 -0.000239 0.002821 0.016801 -0.016032 -0.013968 5C 1dx2y2 -0.010459 -0.005200 -0.021095 0.010729 0.013649 -0.001526 5C 1dxy -0.006821 -0.001740 -0.003421 0.014610 0.000764 -0.003255 5C 2dz2 0.078658 -0.005922 -0.441605 -0.186650 -0.046243 -0.353192 5C 2dxz 0.024800 0.361535 -0.283156 0.065320 -0.403870 -0.625035 5C 2dyz -0.131175 0.184945 -0.087812 0.050467 0.061096 0.264192 5C 2dx2y2 0.303633 -0.031856 0.269894 0.207074 1.040330 1.163367 5C 2dxy 0.034513 -0.581475 0.170035 -0.162117 0.452384 0.432821 5C 1f0 -0.003176 0.021967 0.012507 0.005479 -0.016231 -0.025845 5C 1f+1 -0.000599 -0.001393 0.011008 -0.007436 -0.011434 -0.020575 5C 1f-1 0.003890 0.003574 -0.006909 0.000103 0.007741 -0.000384 5C 1f+2 -0.001195 -0.005917 0.007053 -0.002569 -0.010710 -0.016303 5C 1f-2 -0.006910 -0.021188 -0.009495 -0.002683 0.001146 0.001407 5C 1f+3 0.011302 -0.003649 0.003736 -0.008341 0.000792 -0.009021 5C 1f-3 -0.012729 -0.021056 -0.006281 0.002904 0.005230 0.017972 6C 1s 0.005383 -0.001985 0.022766 0.000589 0.010521 -0.005897 6C 2s 0.017288 -0.007328 0.066316 0.004335 0.030813 -0.016740 6C 3s -0.220088 0.184380 -0.461050 -0.117917 -0.184508 0.018123 6C 4s 1.296767 -0.676913 0.836369 0.886001 0.230675 -0.175884 6C 5s -0.167830 -0.141404 -0.430287 1.480062 -0.960969 0.409854 6C 1pz 0.077091 0.098588 0.018651 -0.036057 0.133341 -0.060431 6C 1px 0.031817 -0.073418 -0.003509 -0.078765 0.061300 -0.065394 6C 1py 0.050519 -0.016911 -0.032455 0.077827 -0.053981 0.061368 6C 2pz -0.203281 0.351431 0.070098 0.141091 0.198460 -0.687398 6C 2px -0.049557 -0.473061 0.098416 -0.202800 0.264944 -0.571022 6C 2py 0.045615 -0.487326 0.100606 -0.188328 -0.907537 1.304533 6C 3pz -0.892183 0.808038 1.622059 -3.695464 1.602832 -0.003100 6C 3px -0.362458 0.375317 1.356726 -2.331331 0.958282 0.063186 6C 3py 1.251900 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0.034440 0.022726 -0.001833 -0.002274 0.007438 32O 1py 0.012848 0.015564 -0.013446 0.000437 -0.001419 -0.001404 32O 2pz 0.017665 -0.040563 -0.024109 -0.071717 0.024985 -0.019730 32O 2px -0.004644 0.044764 0.034412 -0.019621 0.011079 0.057413 32O 2py 0.023308 0.033885 0.002939 -0.005082 -0.001160 -0.020860 32O 3pz -0.133447 -0.003337 0.016286 0.191486 -0.040543 0.078976 32O 3px 0.060842 0.268696 0.171657 0.056144 -0.018058 -0.252002 32O 3py -0.091759 -0.901450 -0.527268 -0.004825 0.003234 -0.211805 32O 1dz2 0.000581 -0.006133 -0.004420 -0.002154 0.000645 -0.001421 32O 1dxz -0.001084 -0.002299 -0.001907 0.002779 -0.000900 -0.001896 32O 1dyz 0.000871 0.003781 0.001846 0.002044 -0.000110 0.000669 32O 1dx2y2 -0.000328 -0.000661 -0.000907 0.001245 -0.000222 0.002547 32O 1dxy -0.000657 -0.007045 -0.003114 0.000726 -0.000166 -0.001135 32O 2dz2 -0.024233 -0.262502 -0.172859 -0.113094 -0.018536 -0.053915 32O 2dxz 0.050382 -0.074203 -0.070199 0.146136 0.030308 -0.045467 32O 2dyz 0.035956 0.119655 0.057397 0.061010 0.049368 0.015354 32O 2dx2y2 0.015692 -0.072223 -0.055526 0.064357 0.015352 0.020665 32O 2dxy -0.002240 -0.197510 -0.095384 0.020607 0.016497 -0.030124 32O 1f0 -0.000024 -0.000299 -0.000911 -0.000271 -0.000052 -0.001965 32O 1f+1 -0.001052 -0.000283 0.000441 -0.001094 -0.000413 0.001171 32O 1f-1 0.000263 -0.001638 -0.002262 -0.002719 0.000434 -0.001531 32O 1f+2 0.000805 0.000003 0.000428 0.002214 0.000339 0.001569 32O 1f-2 0.000938 -0.000678 -0.001567 0.002840 -0.000577 -0.001177 32O 1f+3 -0.000648 -0.002040 -0.000609 -0.000619 -0.000106 0.001043 32O 1f-3 -0.000840 -0.001594 -0.000584 -0.001479 0.000073 0.000377 33O 1s 0.012475 -0.000298 -0.001630 0.003494 -0.005304 0.004801 33O 2s 0.026715 -0.000007 -0.002352 0.004504 -0.011763 0.008792 33O 3s 0.048556 -0.019185 -0.022004 0.079866 -0.023870 0.069282 33O 4s -0.950858 0.153648 0.208653 -0.853522 0.468270 -0.671824 33O 5s 1.718531 -0.407175 -1.909099 4.366492 1.100519 -1.243488 33O 1pz -0.005000 0.010846 -0.050064 -0.013712 0.038682 -0.052425 33O 1px 0.031827 0.031725 0.002070 -0.038734 -0.035216 0.010723 33O 1py 0.037388 -0.014887 0.018872 -0.030599 0.034940 -0.038808 33O 2pz -0.020335 0.067284 -0.221885 0.078266 0.267741 -0.375198 33O 2px 0.176792 0.014095 0.044541 -0.085197 -0.183739 0.260520 33O 2py 0.096835 -0.008337 -0.017229 0.015284 0.139802 -0.138112 33O 3pz -0.314921 -0.069674 0.314072 -0.586188 0.316673 -0.402280 33O 3px -0.915477 0.134919 0.528792 -1.317520 -0.234842 0.575962 33O 3py -0.715814 0.412214 -0.046578 -0.825919 0.015868 0.048925 33O 1dz2 -0.002244 -0.000203 0.003015 -0.002522 -0.005945 0.006676 33O 1dxz 0.003713 -0.000697 -0.004457 0.002540 0.004777 -0.007043 33O 1dyz 0.002583 -0.001883 0.002262 -0.009161 -0.004223 0.004027 33O 1dx2y2 -0.002360 0.001866 -0.001103 -0.002853 0.000405 -0.000983 33O 1dxy 0.000735 0.003632 -0.000870 -0.001823 0.005891 -0.004018 33O 2dz2 -0.016735 -0.001828 0.063167 -0.008903 -0.007518 0.009836 33O 2dxz 0.028112 0.007869 0.010168 0.003935 0.007803 0.032467 33O 2dyz -0.016915 -0.012248 -0.005750 -0.031655 -0.003046 -0.009222 33O 2dx2y2 0.030827 0.034324 0.002370 0.021653 0.014503 -0.007887 33O 2dxy 0.005448 -0.006336 0.014037 -0.001954 0.023251 -0.000062 33O 1f0 0.000886 0.001070 -0.003061 0.000116 0.001971 0.000039 33O 1f+1 0.003784 -0.004421 0.001191 0.002003 -0.002585 0.003203 33O 1f-1 0.003782 -0.000587 -0.000145 -0.000542 -0.000761 0.002298 33O 1f+2 -0.001778 0.000872 0.000877 0.000218 -0.003557 -0.002012 33O 1f-2 0.000442 0.000632 0.001753 0.000351 -0.000371 0.003702 33O 1f+3 0.000944 0.000296 0.000169 0.001242 -0.003955 0.001558 33O 1f-3 0.003140 -0.000219 0.000363 0.003288 0.000673 0.001384 34O 1s -0.010368 0.002353 0.001542 -0.002911 -0.002473 0.006161 34O 2s -0.022269 0.003590 0.001429 -0.003470 -0.006274 0.010532 34O 3s -0.031538 0.034911 0.039394 -0.069039 -0.000887 0.100242 34O 4s 0.776497 -0.303889 -0.284380 0.750633 0.156613 -0.975638 34O 5s -2.240465 0.549235 2.178405 -4.426827 1.609315 0.008214 34O 1pz 0.016088 0.021795 0.012134 0.011749 -0.015781 -0.028179 34O 1px 0.011933 -0.036649 0.055953 -0.027045 0.028719 -0.035669 34O 1py 0.020499 0.008315 -0.000777 -0.032783 -0.046649 0.056298 34O 2pz -0.030975 0.072498 0.092360 -0.031492 0.012923 -0.053482 34O 2px -0.002793 -0.049524 0.195149 -0.172102 0.222996 -0.412492 34O 2py 0.072565 -0.038710 -0.103201 0.059923 -0.188348 0.205314 34O 3pz 0.518957 -0.151409 -0.490575 0.969439 -0.028075 -0.232136 34O 3px -0.262744 -0.234206 -0.212866 -0.766643 0.567959 -0.493141 34O 3py -0.727564 -0.107179 0.327067 -1.025637 0.106216 0.305785 34O 1dz2 -0.000307 -0.001025 0.002400 -0.004869 0.000457 -0.002381 34O 1dxz 0.001459 -0.002413 -0.002615 0.000659 -0.001955 0.004565 34O 1dyz -0.002076 0.000855 0.002307 -0.007806 0.000448 0.001769 34O 1dx2y2 0.002869 0.004403 -0.000169 0.000269 -0.003074 0.003792 34O 1dxy 0.001333 0.004489 0.004441 -0.006456 0.008619 -0.007428 34O 2dz2 0.001776 0.031243 0.013003 -0.023879 0.015335 0.021724 34O 2dxz 0.017132 -0.037289 -0.031570 0.019494 -0.001075 -0.006827 34O 2dyz -0.014164 0.021695 0.012636 -0.018897 -0.010324 0.017880 34O 2dx2y2 -0.025063 0.004693 -0.019250 -0.034256 0.034006 -0.028338 34O 2dxy 0.007268 0.048947 0.036169 -0.016380 0.021440 0.020658 34O 1f0 -0.002411 -0.002670 -0.000460 -0.001942 -0.001851 -0.000695 34O 1f+1 0.002136 -0.000817 0.003423 -0.000221 -0.000600 0.001231 34O 1f-1 0.001241 0.000793 -0.000135 -0.000242 0.000402 -0.001087 34O 1f+2 0.002050 0.001929 0.002232 -0.000081 0.004092 -0.004108 34O 1f-2 0.001246 -0.000420 -0.001459 0.001680 -0.000641 -0.001685 34O 1f+3 0.001482 -0.000735 0.003319 0.001581 0.001578 0.001506 34O 1f-3 -0.000660 0.001637 0.001449 0.001291 -0.000234 -0.004357 35O 1s 0.012342 -0.002596 -0.001184 0.005976 -0.003196 0.002766 35O 2s 0.026164 -0.003901 -0.000895 0.006980 -0.006827 0.004618 35O 3s 0.052889 -0.051790 -0.030130 0.152228 -0.024838 0.055837 35O 4s -0.955365 0.426558 0.206528 -1.326259 0.352052 -0.477916 35O 5s 1.770410 -0.037607 -1.842261 3.801778 1.437782 -1.328725 35O 1pz 0.012228 0.005213 -0.025099 -0.041297 0.016982 -0.045464 35O 1px -0.029868 0.032944 -0.040989 -0.029176 0.032995 -0.004116 35O 1py 0.021061 0.024458 0.008908 -0.029016 0.048818 -0.029899 35O 2pz 0.079142 0.032495 -0.142490 0.026943 0.145077 -0.195399 35O 2px -0.152277 0.186453 -0.147793 -0.153453 0.229525 -0.274291 35O 2py 0.023906 0.084323 -0.070764 -0.031620 0.223854 -0.224666 35O 3pz -0.819848 0.057951 0.476879 -0.969424 0.103847 -0.082028 35O 3px 0.435111 0.104494 -0.149779 0.516640 0.224959 -0.600824 35O 3py -0.466791 0.048352 0.151585 -0.495860 0.115670 -0.346768 35O 1dz2 0.001086 0.000330 -0.002291 -0.005615 0.000340 -0.001497 35O 1dxz -0.003022 -0.002026 0.004150 -0.002871 -0.007796 0.009190 35O 1dyz 0.001790 0.000101 0.002798 -0.009073 -0.002997 0.004988 35O 1dx2y2 -0.002866 -0.002765 0.002460 0.001149 0.002540 -0.002029 35O 1dxy -0.001378 0.000110 0.000337 -0.001883 -0.007418 0.007217 35O 2dz2 0.018257 -0.051331 0.029193 -0.013628 0.008448 0.017705 35O 2dxz -0.035875 0.027758 0.045668 -0.056685 -0.010960 0.004329 35O 2dyz -0.032040 0.042155 0.009798 -0.071994 0.002617 0.008155 35O 2dx2y2 0.007009 -0.004633 0.028406 -0.017323 0.021153 -0.019909 35O 2dxy -0.006431 0.023188 0.004858 -0.076479 -0.006717 -0.014342 35O 1f0 0.003118 -0.000340 0.000571 0.001034 -0.003840 0.003674 35O 1f+1 0.002538 -0.002501 -0.003081 0.001426 0.001543 0.000764 35O 1f-1 0.002493 -0.001663 0.000033 0.001028 -0.000211 0.003881 35O 1f+2 -0.005165 0.000457 0.000339 -0.002085 0.002733 -0.004067 35O 1f-2 0.001120 0.000306 -0.000330 0.000698 0.002678 -0.002064 35O 1f+3 -0.001011 -0.000621 -0.002086 0.000341 0.001086 -0.001856 35O 1f-3 0.000986 -0.000496 -0.000862 0.001467 0.002987 0.002485 288 289 290 291 292 293 1.34170 1.35773 1.36325 1.40770 1.41873 1.43681 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.001521 0.000009 -0.000566 -0.005666 -0.000654 0.000175 0Cu 2s 0.003348 -0.000675 0.001263 0.015178 0.000032 0.000945 0Cu 3s -0.014803 -0.001032 -0.005488 -0.050697 -0.008755 0.003950 0Cu 4s -0.010634 0.008064 -0.004392 -0.079696 0.013437 -0.015921 0Cu 5s 0.132389 -0.156818 0.035513 1.509865 -0.367477 0.363801 0Cu 6s -0.024516 0.043165 0.080374 0.649131 0.118214 -0.109836 0Cu 1pz 0.001284 -0.011482 -0.016786 -0.006262 0.001134 0.011865 0Cu 1px 0.008646 -0.004712 -0.001946 0.022761 0.008004 0.000505 0Cu 1py -0.010595 -0.003283 -0.002721 0.014262 -0.000863 0.004770 0Cu 2pz -0.004456 0.043440 0.056125 0.020195 -0.002776 -0.035977 0Cu 2px -0.028222 0.017186 0.006560 -0.073636 -0.023538 -0.001498 0Cu 2py 0.031622 0.012350 0.008451 -0.047678 -0.003002 -0.014378 0Cu 3pz 0.000751 -0.084599 -0.026114 -0.006562 -0.010253 -0.020704 0Cu 3px 0.008920 -0.028066 -0.001580 0.026722 -0.020882 -0.001325 0Cu 3py 0.023065 -0.023589 0.003698 0.028279 0.068845 -0.009635 0Cu 1dz2 0.002870 0.015456 -0.031796 -0.013693 0.016833 0.009952 0Cu 1dxz -0.003437 0.011079 0.041934 -0.015841 0.003064 -0.024828 0Cu 1dyz -0.020333 0.059476 -0.013364 0.000002 0.002191 0.001294 0Cu 1dx2y2 -0.040053 0.011508 0.003457 0.023721 -0.023022 0.006769 0Cu 1dxy 0.068311 0.031423 0.021247 0.001361 0.009031 -0.010539 0Cu 2dz2 0.003478 0.022784 -0.014874 -0.015800 0.009452 -0.001868 0Cu 2dxz -0.004139 -0.002441 0.022499 -0.020685 0.005891 -0.006581 0Cu 2dyz -0.009098 0.062332 0.001055 -0.001018 0.001525 -0.006904 0Cu 2dx2y2 -0.018426 0.007708 0.004346 0.032108 -0.011568 0.004141 0Cu 2dxy 0.027722 0.027691 0.013771 0.006774 0.003446 -0.005125 0Cu 3dz2 -0.020683 -0.240117 0.112454 0.138982 -0.077479 0.022973 0Cu 3dxz 0.032431 0.009119 -0.160472 0.182928 -0.046257 0.059080 0Cu 3dyz 0.064108 -0.669740 -0.003175 0.013486 -0.015399 0.087327 0Cu 3dx2y2 0.130243 -0.091755 -0.033223 -0.278990 0.102294 -0.030230 0Cu 3dxy -0.196609 -0.293847 -0.100357 -0.058962 -0.009659 0.055188 0Cu 4pz 0.233897 0.698511 -1.084758 -0.094571 0.367767 1.265643 0Cu 4px 0.412472 0.220801 -0.251498 0.372599 0.746361 0.118500 0Cu 4py -1.160964 0.204149 -0.332816 0.489496 -1.343447 0.560862 0Cu 4dz2 0.096025 1.126508 1.079851 0.408064 -0.440018 -0.912690 0Cu 4dxz 0.335416 -0.783634 -0.761085 0.366111 0.144027 1.345766 0Cu 4dyz -0.077683 2.142962 1.452662 0.115363 0.135490 -0.888066 0Cu 4dx2y2 0.126798 0.212811 -0.179282 -0.471953 0.748813 -0.193049 0Cu 4dxy -0.472077 0.771429 0.243296 0.083752 -0.621366 0.076663 0Cu 1f0 0.001237 0.000621 0.000038 -0.001983 0.002492 -0.000177 0Cu 1f+1 0.000047 -0.000455 0.001136 0.000835 0.000195 -0.002163 0Cu 1f-1 0.001105 -0.004248 0.003099 -0.001022 0.002918 -0.003805 0Cu 1f+2 0.002223 0.003464 -0.002384 0.001077 0.003743 0.003043 0Cu 1f-2 0.001553 -0.000596 0.000130 -0.000581 0.004559 -0.000672 0Cu 1f+3 -0.001232 -0.001599 0.001424 0.001980 -0.002239 -0.001398 0Cu 1f-3 0.000019 -0.000234 -0.000018 0.000893 0.002368 -0.001024 1Cu 1s 0.001591 -0.000078 0.000511 0.005622 -0.000690 0.000278 1Cu 2s -0.003648 -0.000475 -0.001106 -0.015143 0.000118 0.000638 1Cu 3s 0.015239 -0.001859 0.005014 0.050161 -0.009085 0.004822 1Cu 4s 0.012882 0.007400 0.003572 0.080268 0.013095 -0.013984 1Cu 5s -0.179842 -0.151882 -0.015424 -1.508886 -0.365553 0.327126 1Cu 6s 0.031145 0.066633 -0.083706 -0.649282 0.117521 -0.141427 1Cu 1pz 0.001601 0.012516 -0.015880 -0.005943 -0.000726 -0.012239 1Cu 1px 0.008980 0.004454 -0.001914 0.022745 -0.007826 -0.000033 1Cu 1py -0.010153 0.004272 -0.002851 0.014276 0.000629 -0.004220 1Cu 2pz -0.005647 -0.046851 0.052828 0.019130 0.001372 0.037245 1Cu 2px -0.029414 -0.016306 0.006354 -0.073581 0.022945 0.000020 1Cu 2py 0.030014 -0.015589 0.009007 -0.047667 0.003794 0.012456 1Cu 3pz 0.003009 0.085931 -0.020979 -0.005909 0.011370 0.019834 1Cu 3px 0.010681 0.027200 -0.000386 0.026676 0.021272 0.001507 1Cu 3py 0.025586 0.024539 0.002006 0.027611 -0.069375 0.011729 1Cu 1dz2 -0.002483 0.014406 0.032227 0.013640 0.016807 0.010044 1Cu 1dxz 0.004480 0.013301 -0.040936 0.016114 0.003732 -0.024801 1Cu 1dyz 0.021415 0.057617 0.016472 -0.000086 0.002500 -0.000191 1Cu 1dx2y2 0.039591 0.011189 -0.002405 -0.023652 -0.023487 0.004531 1Cu 1dxy -0.066753 0.034981 -0.020309 -0.001149 0.008848 -0.011492 1Cu 2dz2 -0.002789 0.022537 0.016131 0.015949 0.009551 -0.001512 1Cu 2dxz 0.004308 -0.001569 -0.022533 0.020787 0.006551 -0.006070 1Cu 2dyz 0.010370 0.061542 0.002190 0.001221 0.002098 -0.007721 1Cu 2dx2y2 0.018160 0.007888 -0.003877 -0.032175 -0.011887 0.002289 1Cu 2dxy -0.026817 0.029660 -0.012567 -0.006622 0.003296 -0.006486 1Cu 3dz2 0.014207 -0.238715 -0.125451 -0.140306 -0.078305 0.020574 1Cu 3dxz -0.034446 0.002604 0.159761 -0.184593 -0.051330 0.054636 1Cu 3dyz -0.078186 -0.663803 -0.032509 -0.015296 -0.020038 0.095909 1Cu 3dx2y2 -0.128959 -0.093235 0.027994 0.279832 0.104928 -0.013812 1Cu 3dxy 0.187186 -0.308444 0.087878 0.058137 -0.008282 0.067700 1Cu 4pz 0.214808 -0.638856 -1.118361 -0.084548 -0.350740 -1.276533 1Cu 4px 0.396688 -0.217087 -0.263454 0.375237 -0.740391 -0.110470 1Cu 4py -1.175706 -0.138081 -0.315083 0.503397 1.330984 -0.567024 1Cu 4dz2 -0.066924 1.187600 -0.993907 -0.393753 -0.419281 -0.934417 1Cu 4dxz -0.384998 -0.798799 0.712887 -0.391288 0.129132 1.338312 1Cu 4dyz 0.133950 2.213673 -1.322749 -0.103875 0.161965 -0.891531 1Cu 4dx2y2 -0.098929 0.202561 0.170107 0.474046 0.745773 -0.166444 1Cu 4dxy 0.483941 0.748333 -0.187953 -0.084340 -0.612015 0.094313 1Cu 1f0 0.001296 -0.000670 -0.000064 -0.002025 -0.002471 0.000323 1Cu 1f+1 0.000071 0.000399 0.001146 0.000796 -0.000216 0.002261 1Cu 1f-1 0.001259 0.004040 0.003208 -0.001056 -0.002868 0.003949 1Cu 1f+2 0.002130 -0.003383 -0.002594 0.001069 -0.003710 -0.002953 1Cu 1f-2 0.001611 0.000487 0.000060 -0.000607 -0.004517 0.000867 1Cu 1f+3 -0.001247 0.001536 0.001569 0.001989 0.002230 0.001409 1Cu 1f-3 0.000044 0.000200 -0.000047 0.000869 -0.002358 0.001053 2C 1s -0.002655 0.009387 -0.011728 0.005940 0.000096 -0.002441 2C 2s -0.011851 0.029516 -0.042347 0.020323 0.000213 -0.008187 2C 3s 0.276237 -0.354252 0.524815 -0.196776 -0.020488 0.115419 2C 4s -1.320771 0.915653 -1.756717 0.519136 0.127975 -0.304876 2C 5s -0.613272 -5.091295 4.058595 -0.732653 0.222992 1.175702 2C 1pz 0.017740 -0.009124 0.012918 -0.093659 -0.038915 0.082983 2C 1px 0.067680 -0.106424 0.008916 0.174418 0.031827 -0.208391 2C 1py -0.084492 -0.025153 0.035382 0.035956 0.035114 -0.058541 2C 2pz -0.608858 0.385128 -0.636278 0.316509 0.144294 -0.243917 2C 2px -0.203189 0.172742 -0.168221 -0.301493 -0.040407 0.255490 2C 2py -0.292314 0.232489 -0.598522 0.038418 -0.041221 0.048546 2C 3pz -0.319292 -0.985058 0.470075 -0.179963 0.004723 0.397793 2C 3px 0.088354 -0.397931 0.323758 0.335755 -0.019737 -0.395261 2C 3py -0.310036 -0.538759 0.146041 0.102848 0.055747 0.071689 2C 1dz2 -0.002624 -0.005610 0.004067 0.008920 0.004803 -0.014291 2C 1dxz -0.004404 0.009981 0.006042 -0.021380 -0.004269 0.025780 2C 1dyz 0.009275 0.003393 0.008579 -0.003469 -0.000508 0.001871 2C 1dx2y2 -0.008899 0.000774 -0.008938 -0.002060 -0.000859 0.003500 2C 1dxy -0.000928 0.006156 0.000099 -0.008595 -0.000108 0.014503 2C 2dz2 -0.125039 0.257208 -0.358684 -0.061044 -0.047524 0.143642 2C 2dxz 0.000436 -0.153768 -0.158660 0.341629 0.060326 -0.322856 2C 2dyz -0.283339 0.337212 -0.417577 0.004084 0.001490 -0.003545 2C 2dx2y2 0.141021 -0.046925 0.160924 -0.153951 -0.052748 0.096796 2C 2dxy 0.012815 -0.181075 0.027367 0.426031 0.154694 -0.451167 2C 1f0 -0.001743 0.020942 -0.003237 -0.025643 -0.011528 0.021342 2C 1f+1 0.003780 -0.008574 0.002862 0.014291 0.010252 -0.024260 2C 1f-1 -0.016214 0.019725 0.003041 -0.004704 0.007067 -0.007659 2C 1f+2 0.006217 -0.016673 -0.005851 0.009873 0.002247 -0.001219 2C 1f-2 -0.005364 -0.003514 -0.000877 0.006320 0.003251 -0.016050 2C 1f+3 -0.000815 0.002092 -0.001869 -0.006215 -0.003749 0.005181 2C 1f-3 -0.000878 0.006259 0.004848 -0.010676 -0.002983 0.008271 3C 1s 0.010343 -0.009457 -0.001489 -0.008138 -0.001084 0.003284 3C 2s 0.039297 -0.029435 -0.006071 -0.027313 -0.003317 0.010633 3C 3s -0.625549 0.327618 0.023338 0.275319 0.020893 -0.105767 3C 4s 2.503730 -0.770088 0.067531 -0.741646 -0.053638 0.190284 3C 5s -1.716605 5.117079 1.213792 1.393114 0.137829 -1.392543 3C 1pz -0.016672 0.032521 0.015575 -0.035009 0.071582 0.000356 3C 1px 0.036662 -0.043844 0.033641 0.188104 -0.218126 -0.027882 3C 1py -0.001175 -0.049623 -0.046109 0.021894 -0.031172 -0.010125 3C 2pz 0.776882 -0.193128 -0.056624 -0.062868 -0.073685 -0.015178 3C 2px 0.383708 -0.044103 -0.061163 -0.412131 0.287734 0.057338 3C 2py -1.004546 0.349690 0.181904 0.104765 0.009468 -0.010109 3C 3pz 0.380958 0.513337 0.146089 -0.134934 0.133328 -0.199415 3C 3px 0.308637 0.233142 0.048051 0.343425 -0.441480 -0.066129 3C 3py 0.178826 -1.048536 -0.319406 -0.102688 -0.038840 0.216624 3C 1dz2 0.008607 0.000164 -0.001635 0.003766 -0.005432 0.000989 3C 1dxz -0.000372 -0.000580 -0.001084 -0.004346 0.009972 -0.000100 3C 1dyz 0.002830 0.004006 0.001940 -0.010564 0.011550 0.001809 3C 1dx2y2 0.009415 0.002494 -0.006080 -0.014573 0.011895 0.004790 3C 1dxy 0.008525 -0.002533 0.002334 0.018235 -0.026093 -0.004524 3C 2dz2 -0.119619 0.075953 0.027030 -0.236529 0.265384 0.050068 3C 2dxz 0.336982 -0.150638 -0.020948 0.253786 -0.336208 -0.081153 3C 2dyz -0.245273 0.210580 0.120901 0.205355 -0.161360 -0.081842 3C 2dx2y2 -0.509579 0.062666 0.078592 0.390293 -0.318206 -0.060433 3C 2dxy -0.361744 0.200230 0.057665 -0.149553 0.292807 0.005714 3C 1f0 -0.019562 0.006751 -0.006119 0.012274 -0.017255 -0.004905 3C 1f+1 -0.016448 0.002156 0.002714 -0.008523 0.007602 0.008137 3C 1f-1 0.004783 -0.000905 0.009768 -0.003676 -0.004830 0.002402 3C 1f+2 -0.018750 0.005973 -0.012966 0.004036 -0.012421 -0.000173 3C 1f-2 0.001194 0.011562 -0.000639 -0.011942 0.007173 -0.003335 3C 1f+3 0.008897 -0.016674 0.010411 0.025604 -0.026435 -0.007436 3C 1f-3 0.008603 0.000010 0.000322 0.011396 -0.021530 -0.005564 4C 1s 0.005459 0.002770 -0.017163 0.009908 -0.002822 0.001004 4C 2s 0.015505 0.004563 -0.053165 0.031181 -0.008833 0.004219 4C 3s -0.080219 0.191854 0.704745 -0.422864 0.099106 -0.183875 4C 4s 0.107358 -1.560444 -2.066759 1.256117 -0.329854 0.931204 4C 5s -0.555713 -2.730448 -1.552947 0.503553 0.441973 1.087220 4C 1pz -0.013964 0.018412 -0.112508 -0.115068 -0.045871 0.098583 4C 1px 0.075456 -0.142063 -0.043601 0.173659 0.030196 -0.253470 4C 1py -0.185190 -0.073102 0.014260 0.142471 0.052470 -0.053554 4C 2pz -0.679963 0.496666 -1.147085 0.724060 0.015763 -0.266053 4C 2px -0.300850 -0.342660 -0.472637 -0.541239 0.178557 0.759184 4C 2py -0.212229 0.168079 -0.926036 0.053718 -0.022555 0.164547 4C 3pz -1.051883 -5.822755 2.196615 0.168264 0.344277 1.129290 4C 3px -0.306307 -0.669479 -0.256152 -1.245798 -0.155555 1.700619 4C 3py -1.047200 -3.879107 1.439340 -0.254398 0.203854 1.300392 4C 1dz2 0.010382 0.006333 0.010189 0.005467 -0.002695 -0.006244 4C 1dxz 0.001515 0.004490 0.007191 -0.013912 0.003950 0.010821 4C 1dyz -0.006603 0.008865 -0.003504 0.000301 0.007158 0.002331 4C 1dx2y2 0.001897 -0.005423 -0.013243 0.007934 0.002725 0.004844 4C 1dxy 0.001338 0.006576 -0.011445 -0.002080 -0.006794 0.004721 4C 2dz2 0.478597 0.173665 0.590159 -0.452540 -0.233495 0.471974 4C 2dxz 0.462551 -0.673854 0.475480 0.321018 0.256449 -0.800725 4C 2dyz 0.214819 -0.311635 0.378119 -0.079550 0.022115 0.122485 4C 2dx2y2 -0.448492 -0.051491 -0.684281 0.334552 0.133229 0.036584 4C 2dxy -0.038114 -0.520341 -0.253089 0.481001 0.128441 -0.496341 4C 1f0 0.001243 0.002234 0.015811 -0.016260 0.004289 -0.003421 4C 1f+1 0.009184 0.018013 0.051883 -0.026620 0.000063 -0.013722 4C 1f-1 -0.012893 0.021468 -0.029022 0.014364 -0.001132 -0.014693 4C 1f+2 -0.000160 -0.002362 -0.030323 0.024672 -0.006879 -0.001302 4C 1f-2 -0.006049 0.003895 -0.017217 -0.000745 0.000753 0.008509 4C 1f+3 0.000409 0.012812 -0.011178 0.013484 -0.003265 -0.009859 4C 1f-3 0.009779 0.019299 0.056488 -0.011694 0.000038 -0.024659 5C 1s -0.000435 -0.005124 -0.008429 -0.010920 -0.003733 0.003970 5C 2s 0.000566 -0.011844 -0.025815 -0.034209 -0.011596 0.011393 5C 3s -0.196891 -0.092859 0.315727 0.459146 0.170113 -0.047921 5C 4s 0.639219 1.279823 -0.850216 -1.355195 -0.600522 -0.133898 5C 5s 1.095631 2.795027 -0.277295 -0.603325 -0.269941 -1.172893 5C 1pz 0.019173 0.067247 -0.181677 0.005956 0.058145 -0.002155 5C 1px 0.084129 -0.030247 0.006751 0.227037 -0.286974 -0.053218 5C 1py -0.157346 -0.042062 -0.110810 0.112216 -0.066874 -0.009033 5C 2pz 0.962567 -0.162265 -0.048124 -0.188594 -0.160904 -0.010569 5C 2px 0.381031 -0.314436 -0.070279 -0.883642 0.453479 0.217793 5C 2py -1.308556 0.311530 0.413588 0.289837 0.184400 -0.004296 5C 3pz -0.392156 3.469192 0.480908 0.796427 -0.585031 -1.019199 5C 3px -0.484064 2.449043 0.704739 -0.859582 1.287536 -0.450509 5C 3py -0.094590 -5.646724 -1.332561 -0.583673 0.485831 1.613921 5C 1dz2 -0.015682 0.005058 0.006016 0.009503 -0.002860 -0.006868 5C 1dxz -0.015349 -0.008674 0.006532 -0.001797 0.006176 0.010852 5C 1dyz 0.000660 0.009305 0.001572 -0.000196 0.004856 0.001936 5C 1dx2y2 -0.005090 0.006470 -0.000921 -0.012467 0.003814 0.001847 5C 1dxy -0.000182 0.001414 -0.002082 0.005092 -0.009048 0.008031 5C 2dz2 -0.446103 -0.015513 0.053049 -0.015098 0.334962 0.032690 5C 2dxz -0.813013 -0.114621 0.138463 0.432019 -0.411690 0.086419 5C 2dyz 0.373405 -0.348352 0.003228 0.243565 -0.386921 0.012148 5C 2dx2y2 1.144310 -0.251488 -0.112972 -0.018807 -0.593212 -0.114870 5C 2dxy 0.506149 0.064097 -0.125160 -0.688331 0.880441 0.201093 5C 1f0 -0.043186 0.002193 0.013094 0.015795 0.008177 0.003291 5C 1f+1 -0.027885 0.002501 0.010455 0.032089 -0.001362 -0.005576 5C 1f-1 -0.006858 -0.000118 0.006245 -0.005192 0.004043 -0.000203 5C 1f+2 -0.020426 0.012622 0.008573 0.011416 0.000859 -0.004767 5C 1f-2 0.011293 0.014475 -0.007697 -0.002201 -0.015462 -0.006827 5C 1f+3 -0.014246 -0.009755 0.014240 0.024699 0.004067 0.004214 5C 1f-3 0.034509 0.009686 -0.021452 -0.023519 -0.006031 0.000349 6C 1s 0.000116 -0.004881 0.008335 0.011096 -0.004361 0.002810 6C 2s -0.001430 -0.011072 0.025728 0.034707 -0.013559 0.007801 6C 3s 0.199488 -0.103829 -0.327861 -0.460790 0.195688 -0.003537 6C 4s -0.623077 1.310357 0.939562 1.351300 -0.675969 -0.272207 6C 5s -1.000043 2.826948 0.442954 0.614408 -0.300276 -1.232662 6C 1pz 0.017123 -0.054033 -0.183384 0.007441 -0.055467 -0.002883 6C 1px 0.082652 0.025470 0.013237 0.227360 0.285928 0.063393 6C 1py -0.155303 0.052843 -0.106702 0.112697 0.067629 0.009786 6C 2pz 0.959348 0.123336 -0.046879 -0.188699 0.174742 0.036113 6C 2px 0.378550 0.317228 -0.029654 -0.872013 -0.444481 -0.233669 6C 2py -1.301096 -0.284329 0.394372 0.278338 -0.213066 -0.029885 6C 3pz -0.489469 -3.431068 0.306684 0.819336 0.570909 1.047354 6C 3px -0.539102 -2.418921 0.567928 -0.848062 -1.296005 0.403417 6C 3py 0.065130 5.628607 -1.041273 -0.618435 -0.474699 -1.654498 6C 1dz2 0.015891 0.004763 -0.005784 -0.009474 -0.002557 -0.006864 6C 1dxz 0.014815 -0.009034 -0.007064 0.001635 0.006489 0.011633 6C 1dyz -0.000644 0.009253 -0.001056 0.000361 0.005064 0.002735 6C 1dx2y2 0.005141 0.006526 0.001209 0.012332 0.003520 0.000879 6C 1dxy 0.000061 0.001621 0.002061 -0.005167 -0.009233 0.007189 6C 2dz2 0.442496 -0.026380 -0.047107 0.020241 0.340360 0.047497 6C 2dxz 0.798065 -0.127741 -0.152116 -0.426756 -0.398856 0.082416 6C 2dyz -0.373746 -0.336987 -0.035829 -0.244788 -0.384370 0.006016 6C 2dx2y2 -1.129763 -0.226033 0.079792 0.001865 -0.611969 -0.149596 6C 2dxy -0.509961 0.071543 0.144882 0.686641 0.867830 0.219370 6C 1f0 -0.043174 -0.000789 0.013574 0.015939 -0.009476 -0.004782 6C 1f+1 -0.027615 -0.001620 0.010155 0.031672 0.000173 0.004042 6C 1f-1 -0.006770 -0.000032 0.006256 -0.005092 -0.004082 0.000325 6C 1f+2 -0.020381 -0.012226 0.007429 0.011214 -0.001379 0.004666 6C 1f-2 0.011065 -0.015300 -0.009217 -0.002224 0.016125 0.008623 6C 1f+3 -0.014249 0.009807 0.014665 0.024725 -0.004953 -0.005454 6C 1f-3 0.034206 -0.010467 -0.022387 -0.023327 0.007415 0.001435 7C 1s -0.005653 0.001739 0.017446 -0.010015 -0.002974 0.001688 7C 2s -0.016183 0.001300 0.053795 -0.031621 -0.009282 0.006314 7C 3s 0.092996 0.240513 -0.695622 0.433680 0.102956 -0.207911 7C 4s -0.168976 -1.703067 1.979363 -1.303428 -0.341636 1.000041 7C 5s 0.494632 -2.821821 1.393232 -0.442610 0.430045 1.159850 7C 1pz -0.017521 -0.013766 -0.109865 -0.114687 0.048430 -0.099182 7C 1px 0.081965 0.138280 -0.039283 0.168041 -0.025414 0.256570 7C 1py -0.182856 0.080679 0.016860 0.144475 -0.057737 0.050937 7C 2pz -0.706583 -0.399625 -1.160625 0.734485 -0.016438 0.256038 7C 2px -0.275512 0.389593 -0.452471 -0.519923 -0.182022 -0.784672 7C 2py -0.219333 -0.098540 -0.924463 0.060075 0.031404 -0.179395 7C 3pz -0.913806 5.714164 2.538314 0.199289 -0.378211 -1.038487 7C 3px -0.304467 0.692883 -0.225023 -1.213154 0.155434 -1.717030 7C 3py -0.959225 3.813443 1.652958 -0.220403 -0.238358 -1.275625 7C 1dz2 -0.010281 0.006745 -0.009720 -0.005051 -0.002786 -0.006157 7C 1dxz -0.001246 0.004770 -0.007444 0.013882 0.003995 0.010653 7C 1dyz 0.006937 0.008636 0.003694 -0.000285 0.007202 0.002121 7C 1dx2y2 -0.001991 -0.006504 0.012621 -0.008081 0.002711 0.005649 7C 1dxy -0.001007 0.005679 0.011853 0.001888 -0.006812 0.005203 7C 2dz2 -0.471087 0.221057 -0.580069 0.451271 -0.229642 0.473340 7C 2dxz -0.502297 -0.620710 -0.490811 -0.303553 0.249787 -0.804206 7C 2dyz -0.228995 -0.278990 -0.392011 0.080852 0.023348 0.117219 7C 2dx2y2 0.453776 -0.114860 0.667466 -0.340988 0.134410 0.043439 7C 2dxy 0.015644 -0.540640 0.237254 -0.478855 0.125140 -0.492368 7C 1f0 0.001073 -0.003766 0.015483 -0.016332 -0.004180 0.004015 7C 1f+1 0.008559 -0.022033 0.050786 -0.027519 -0.000169 0.015112 7C 1f-1 -0.013897 -0.019240 -0.029679 0.014379 0.001307 0.014536 7C 1f+2 -0.000251 0.004239 -0.029980 0.024862 0.007028 0.000936 7C 1f-2 -0.005983 -0.002598 -0.017513 -0.000415 -0.000621 -0.009136 7C 1f+3 -0.000276 -0.012023 -0.011914 0.013547 0.003362 0.010187 7C 1f-3 0.008755 -0.023653 0.055054 -0.012691 -0.000260 0.025886 8C 1s -0.010426 -0.009075 0.001022 0.008006 -0.001633 0.002418 8C 2s -0.039486 -0.028085 0.004577 0.026874 -0.005135 0.007857 8C 3s 0.624044 0.308586 -0.003604 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0.001417 32O 1f-1 0.000559 -0.001749 0.000137 -0.001003 -0.002065 -0.001705 32O 1f+2 0.000104 -0.000888 0.001937 0.003133 -0.001063 0.002133 32O 1f-2 0.001450 0.000346 -0.001785 -0.001108 0.000833 -0.000123 32O 1f+3 0.000504 0.000231 0.000676 0.002315 -0.000404 0.001251 32O 1f-3 0.002215 -0.000396 0.001311 0.000220 -0.001040 0.000035 33O 1s 0.003018 0.006199 0.007628 0.003942 -0.001516 0.006437 33O 2s 0.006642 0.009892 0.014323 0.011244 -0.002741 0.015224 33O 3s 0.016384 0.098161 0.093047 -0.054808 -0.018678 0.005533 33O 4s -0.291579 -1.038282 -0.926999 -0.023608 0.164088 -0.487700 33O 5s -0.691632 2.750340 0.260890 1.019163 0.104069 0.114396 33O 1pz -0.035295 -0.040759 0.004956 -0.007189 -0.001011 -0.033835 33O 1px 0.010822 0.047717 -0.026352 0.052482 -0.029829 0.089186 33O 1py -0.011676 0.005493 0.013308 0.012532 -0.000656 0.005892 33O 2pz -0.169828 -0.076935 -0.187278 0.063378 0.054783 -0.206543 33O 2px 0.108965 0.210176 0.205326 -0.001836 -0.113119 0.309214 33O 2py -0.062471 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-0.001810 0.005776 -0.009032 -0.000609 -0.006705 33O 1f-1 -0.000134 0.001730 0.002672 -0.000788 0.000112 -0.000865 33O 1f+2 0.002115 0.001045 -0.007227 0.010949 0.001964 0.005410 33O 1f-2 0.003913 -0.001003 -0.000590 -0.003567 0.002542 -0.001531 33O 1f+3 0.000887 0.000014 -0.002150 0.003551 0.000249 0.000026 33O 1f-3 0.002811 -0.001867 0.002116 -0.006320 0.002196 -0.003727 34O 1s -0.009064 -0.003817 0.001288 -0.003821 -0.006746 -0.001811 34O 2s -0.017821 -0.005433 0.001861 -0.011217 -0.014599 -0.004684 34O 3s -0.087485 -0.075854 0.030897 0.060700 -0.033727 0.007548 34O 4s 1.017745 0.783145 -0.219041 -0.015276 0.650077 0.071221 34O 5s 0.049475 -2.767439 -0.074507 -0.929812 -0.221767 0.286783 34O 1pz 0.025404 0.015848 -0.008284 -0.006696 -0.024486 0.002501 34O 1px 0.020762 0.024959 0.015344 0.054044 0.105058 0.017851 34O 1py -0.019404 0.007066 -0.027955 0.025078 0.011383 -0.005241 34O 2pz 0.046104 -0.033958 -0.008958 -0.003758 -0.048121 0.015635 34O 2px 0.351490 0.089871 -0.080489 -0.031423 0.431348 0.075665 34O 2py -0.129536 0.056342 -0.044218 0.070752 -0.021417 -0.020693 34O 3pz 0.417647 0.485846 -0.095714 -0.473604 -0.530240 -0.077453 34O 3px 0.725460 -1.035891 -0.005257 -1.204146 -1.167188 0.078553 34O 3py -0.583371 -0.616928 0.483280 0.941066 1.024004 0.376639 34O 1dz2 0.003331 -0.002367 0.000578 -0.001575 -0.001039 0.000171 34O 1dxz -0.006976 0.003175 0.002933 0.003604 0.005041 -0.000768 34O 1dyz -0.001706 -0.006391 -0.000687 -0.000906 -0.001640 0.000711 34O 1dx2y2 -0.002351 -0.000451 -0.000909 -0.001782 -0.004147 -0.001845 34O 1dxy 0.007022 -0.002585 -0.000905 -0.009161 -0.008718 -0.002636 34O 2dz2 -0.029417 0.013927 0.056304 0.052128 -0.017824 0.007468 34O 2dxz -0.006165 0.010101 0.041496 -0.033317 -0.018142 0.001602 34O 2dyz -0.016681 -0.063154 -0.028555 -0.040762 -0.068687 -0.012547 34O 2dx2y2 0.035044 0.008373 -0.006381 -0.136568 -0.044293 -0.021075 34O 2dxy -0.031283 -0.040237 0.042688 0.073466 -0.012164 0.005290 34O 1f0 0.000859 -0.000614 0.002342 0.000091 0.002044 0.001187 34O 1f+1 0.000006 0.000399 0.003713 0.009137 0.003363 0.001312 34O 1f-1 0.000293 0.000244 0.000432 -0.002908 -0.002032 0.001469 34O 1f+2 0.000388 0.000365 -0.002886 0.000538 -0.001217 -0.001605 34O 1f-2 0.002650 0.000344 -0.000013 -0.005062 -0.002535 0.000288 34O 1f+3 -0.000569 -0.001279 0.006324 0.009621 0.002060 0.002678 34O 1f-3 0.004182 -0.000329 -0.000239 -0.010480 -0.006666 -0.000685 35O 1s 0.001025 -0.000859 0.008141 -0.006872 0.001689 -0.007400 35O 2s 0.001860 -0.001014 0.013197 -0.014902 0.002869 -0.018076 35O 3s 0.018728 -0.024373 0.140147 -0.036013 0.025152 0.014679 35O 4s -0.163436 -0.021490 -1.174962 0.644086 -0.255494 0.546256 35O 5s -0.952111 3.144559 0.792617 -0.217896 -0.023248 -1.767238 35O 1pz -0.028286 -0.000943 -0.038542 -0.026955 0.002249 -0.037148 35O 1px -0.009431 0.067073 0.008752 0.027370 -0.018503 0.069755 35O 1py -0.010002 0.021685 0.006780 0.019401 -0.028820 0.022967 35O 2pz -0.098639 0.047003 -0.069280 -0.020518 0.000339 -0.050256 35O 2px -0.121546 0.303647 -0.283826 0.267168 -0.111344 0.220776 35O 2py -0.093127 0.157400 -0.108866 0.142830 -0.081428 0.076284 35O 3pz -0.166354 -1.253680 -0.936410 -0.346757 0.208621 -0.707814 35O 3px -0.319530 1.321700 -1.150313 -0.243992 0.058015 -1.703261 35O 3py -0.304203 -0.236239 -1.191130 -0.499850 0.071262 -1.208553 35O 1dz2 -0.002050 0.001884 -0.002955 0.002016 -0.002040 0.001982 35O 1dxz 0.005671 0.004202 0.006847 0.004240 -0.001989 0.007871 35O 1dyz 0.003667 -0.003801 0.000839 0.003206 -0.001609 0.007220 35O 1dx2y2 -0.003086 -0.005182 0.001372 -0.001480 0.000732 -0.002210 35O 1dxy 0.003966 -0.005671 0.004114 0.000352 0.001562 0.005352 35O 2dz2 0.001537 -0.021377 0.086751 0.039518 0.004660 0.100087 35O 2dxz -0.008049 0.039087 -0.055314 0.002651 0.006374 -0.078378 35O 2dyz -0.001858 0.013075 -0.030772 0.000652 -0.046586 0.063297 35O 2dx2y2 -0.033039 0.041144 -0.054497 0.011749 -0.005511 -0.052011 35O 2dxy 0.001487 0.059901 -0.118679 -0.019743 0.000922 -0.081776 35O 1f0 0.000353 0.001362 0.002601 0.002174 -0.001343 0.004172 35O 1f+1 -0.000185 -0.000192 0.007009 0.000813 -0.001047 0.006606 35O 1f-1 0.002006 -0.002041 0.003448 -0.001254 0.000120 0.003274 35O 1f+2 -0.000876 -0.002422 -0.005206 -0.003826 -0.000232 -0.006733 35O 1f-2 -0.000261 -0.000749 -0.000793 -0.002499 -0.000937 -0.002731 35O 1f+3 -0.004768 -0.002559 0.003118 0.001117 0.000370 0.000996 35O 1f-3 0.002638 -0.001315 0.007758 0.001943 -0.000478 0.009099 294 295 296 297 298 299 1.45451 1.45838 1.46139 1.46976 1.47545 1.49460 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000138 0.000508 -0.000056 0.000623 -0.000310 0.001007 0Cu 2s -0.001158 -0.002137 0.000333 -0.000548 -0.000440 0.001180 0Cu 3s -0.000082 0.003241 -0.000191 0.007444 -0.004896 0.015536 0Cu 4s 0.013406 0.018252 -0.003363 -0.007010 0.013928 -0.038015 0Cu 5s -0.284690 -0.296000 0.046772 0.129393 -0.226589 0.898343 0Cu 6s -0.197131 -0.109837 0.029900 -0.055535 0.170650 -0.389534 0Cu 1pz -0.001436 0.005284 -0.002191 0.002604 -0.001168 -0.001003 0Cu 1px -0.004351 -0.002193 -0.000061 -0.000864 -0.002061 -0.002307 0Cu 1py 0.003077 0.001426 -0.001599 -0.007469 -0.000200 -0.010981 0Cu 2pz 0.004498 -0.016690 0.007999 -0.008521 0.004169 0.004632 0Cu 2px 0.013503 0.006760 0.000575 0.001761 0.007235 0.004658 0Cu 2py -0.009979 -0.004597 0.005453 0.025504 0.001094 0.038289 0Cu 3pz -0.000553 0.005333 -0.010615 0.003295 -0.005504 -0.017174 0Cu 3px -0.000788 0.000573 -0.003277 0.010354 -0.008432 0.031721 0Cu 3py 0.004992 0.001446 -0.005077 -0.020974 -0.005628 -0.039098 0Cu 1dz2 0.031372 -0.021805 0.027198 -0.012324 0.001481 -0.000934 0Cu 1dxz -0.007409 0.037606 0.011481 -0.005343 -0.002120 -0.013076 0Cu 1dyz 0.021553 -0.017216 0.081015 -0.029989 -0.006899 0.017183 0Cu 1dx2y2 -0.025677 -0.012493 0.025213 0.003201 -0.002394 0.020248 0Cu 1dxy 0.032530 0.012176 0.025657 -0.000126 -0.006488 0.029916 0Cu 2dz2 0.014492 0.000954 0.019972 -0.010448 -0.001410 -0.002161 0Cu 2dxz 0.009913 0.009552 -0.000506 -0.004601 -0.000290 -0.005327 0Cu 2dyz 0.019558 -0.005396 0.047363 -0.014319 -0.003382 0.003538 0Cu 2dx2y2 -0.011145 -0.012207 0.011257 0.000240 -0.001460 0.007260 0Cu 2dxy 0.004056 -0.007491 0.020188 -0.002715 -0.002686 0.006987 0Cu 3dz2 -0.147529 0.005698 -0.215729 0.064105 -0.006242 0.029559 0Cu 3dxz -0.074537 -0.097437 0.002831 0.036693 -0.002847 0.047866 0Cu 3dyz -0.204436 0.069391 -0.520556 0.107031 0.024952 -0.002167 0Cu 3dx2y2 0.099028 0.116092 -0.118098 -0.020383 0.022194 -0.071843 0Cu 3dxy -0.053331 0.068593 -0.216612 0.001575 0.028128 -0.081819 0Cu 4pz -0.074922 0.071787 -0.015553 0.091606 0.030221 0.201434 0Cu 4px -0.101104 -0.069713 0.013404 -0.124782 0.023087 -0.589446 0Cu 4py 0.124441 0.117640 -0.011011 -0.158928 0.092071 -0.153332 0Cu 4dz2 -0.325999 0.172198 -0.341889 0.575119 0.080792 0.024864 0Cu 4dxz 0.037651 -0.244851 0.108728 0.216042 0.001274 0.664426 0Cu 4dyz -0.795226 0.623839 -1.018555 0.736907 0.159198 -0.739438 0Cu 4dx2y2 0.056053 0.237829 -0.150259 0.191861 0.228328 -0.832390 0Cu 4dxy -0.211162 0.319545 -0.400241 0.092910 0.183414 -0.828186 0Cu 1f0 -0.002433 -0.000185 0.000179 -0.000384 -0.000151 -0.000154 0Cu 1f+1 -0.000490 -0.000240 0.000762 0.000167 0.000266 -0.000472 0Cu 1f-1 -0.000844 -0.003211 -0.001578 -0.000490 -0.000687 -0.001191 0Cu 1f+2 -0.002544 0.000773 0.000461 -0.000974 0.000324 -0.001197 0Cu 1f-2 -0.001212 -0.002169 0.002385 0.000049 -0.000252 -0.000934 0Cu 1f+3 0.001145 -0.000227 -0.000650 -0.000912 0.000009 -0.000814 0Cu 1f-3 -0.001230 -0.000392 -0.000825 -0.000522 -0.000003 -0.000417 1Cu 1s -0.000138 -0.000537 0.000073 0.000593 -0.000233 0.000955 1Cu 2s 0.001125 0.002259 -0.000358 -0.000446 -0.000654 0.001332 1Cu 3s 0.000024 -0.003427 0.000385 0.007221 -0.004218 0.015090 1Cu 4s -0.013027 -0.019190 0.003320 -0.007771 0.015164 -0.038979 1Cu 5s 0.266574 0.319775 -0.048070 0.141014 -0.241754 0.903668 1Cu 6s 0.206076 0.099256 -0.027643 -0.046252 0.168794 -0.400227 1Cu 1pz -0.001799 0.005012 -0.001817 -0.002535 0.001144 0.001283 1Cu 1px -0.004511 -0.002338 0.000125 0.000603 0.002238 0.002277 1Cu 1py 0.002953 0.001024 -0.001427 0.007492 0.000223 0.010813 1Cu 2pz 0.005676 -0.015812 0.006822 0.008348 -0.004101 -0.005637 1Cu 2px 0.013977 0.007223 -0.000030 -0.000893 -0.007819 -0.004569 1Cu 2py -0.009547 -0.003208 0.004909 -0.025577 -0.001174 -0.037671 1Cu 3pz -0.000833 0.005256 -0.010767 -0.003562 0.005539 0.018561 1Cu 3px -0.000329 0.000483 -0.003156 -0.010900 0.008758 -0.031664 1Cu 3py 0.004578 0.000123 -0.005121 0.020960 0.005690 0.038103 1Cu 1dz2 -0.031000 0.022494 -0.027747 -0.012880 0.002213 -0.000955 1Cu 1dxz 0.006812 -0.038037 -0.011201 -0.006452 -0.001985 -0.013022 1Cu 1dyz -0.021265 0.017677 -0.079707 -0.035283 -0.005577 0.018470 1Cu 1dx2y2 0.025043 0.012469 -0.025517 0.003324 -0.002305 0.020434 1Cu 1dxy -0.033033 -0.012691 -0.025163 -0.002336 -0.005980 0.030087 1Cu 2dz2 -0.014601 -0.000722 -0.019983 -0.011334 -0.000904 -0.001996 1Cu 2dxz -0.009919 -0.009418 0.000529 -0.004926 -0.000076 -0.005531 1Cu 2dyz -0.019915 0.005351 -0.046662 -0.017682 -0.002567 0.004196 1Cu 2dx2y2 0.010891 0.012209 -0.011266 0.000619 -0.001556 0.007179 1Cu 2dxy -0.004401 0.007378 -0.019921 -0.003629 -0.002448 0.007373 1Cu 3dz2 0.148920 -0.007172 0.216996 0.074074 -0.011797 0.028041 1Cu 3dxz 0.075109 0.096949 -0.002313 0.039404 -0.004841 0.049472 1Cu 3dyz 0.208078 -0.068304 0.513313 0.142258 0.015572 -0.010037 1Cu 3dx2y2 -0.096159 -0.115674 0.118772 -0.022829 0.023185 -0.072213 1Cu 3dxy 0.057251 -0.066306 0.214109 0.012230 0.025429 -0.085723 1Cu 4pz -0.099368 0.050582 0.017113 -0.091903 -0.030526 -0.204133 1Cu 4px -0.122085 -0.071592 0.023518 0.120135 -0.019933 0.586310 1Cu 4py 0.122671 0.111989 0.002998 0.162747 -0.091399 0.158459 1Cu 4dz2 0.283248 -0.200991 0.354295 0.611426 0.064387 0.024313 1Cu 4dxz -0.011817 0.275992 -0.141481 0.226641 -0.003498 0.662232 1Cu 4dyz 0.762342 -0.662708 1.026213 0.800054 0.137438 -0.762908 1Cu 4dx2y2 -0.036969 -0.262910 0.130009 0.184366 0.242785 -0.854101 1Cu 4dxy 0.199654 -0.321235 0.388273 0.115062 0.182110 -0.836095 1Cu 1f0 -0.002424 -0.000213 0.000155 0.000307 0.000152 0.000068 1Cu 1f+1 -0.000459 -0.000210 0.000716 -0.000114 -0.000262 0.000414 1Cu 1f-1 -0.000776 -0.003208 -0.001665 0.000330 0.000707 0.001203 1Cu 1f+2 -0.002628 0.000679 0.000550 0.000978 -0.000295 0.001096 1Cu 1f-2 -0.001248 -0.002202 0.002350 0.000028 0.000217 0.000878 1Cu 1f+3 0.001168 -0.000215 -0.000683 0.000856 -0.000000 0.000868 1Cu 1f-3 -0.001245 -0.000375 -0.000851 0.000407 0.000031 0.000409 2C 1s 0.001876 0.043702 0.006674 -0.002099 -0.020371 0.059618 2C 2s 0.005857 0.138681 0.020835 -0.005300 -0.062738 0.184744 2C 3s -0.055478 -1.331759 -0.206797 0.094682 0.665478 -1.867667 2C 4s 0.118206 3.146585 0.502805 -0.489373 -1.763698 4.559187 2C 5s 0.009022 -3.885259 -0.796958 -1.119889 1.171691 -5.235191 2C 1pz 0.062011 0.043632 0.090762 0.138594 -0.172568 0.184141 2C 1px -0.125372 -0.001219 -0.243045 0.091114 -0.068534 0.063681 2C 1py -0.055522 0.040608 -0.018084 -0.288301 0.106939 0.120401 2C 2pz -0.148035 -0.218342 -0.235751 -0.450055 0.469841 -0.860627 2C 2px 0.250866 -0.049866 0.516662 -0.246981 0.189302 -0.234811 2C 2py 0.161664 -0.171844 -0.016439 0.761450 -0.314024 -0.518979 2C 3pz 0.179683 0.101781 0.127885 -0.153338 -0.158779 0.347085 2C 3px -0.225676 0.022521 -0.470736 0.027514 0.006837 0.127923 2C 3py -0.201500 0.122231 -0.050695 -0.388481 -0.192880 0.031425 2C 1dz2 -0.005203 -0.014939 -0.011853 -0.009193 0.013526 -0.000213 2C 1dxz 0.012391 -0.006534 0.013931 0.001398 0.003846 -0.007779 2C 1dyz -0.000504 -0.008192 0.000019 0.001707 -0.001248 -0.012993 2C 1dx2y2 0.001573 0.009059 0.006491 -0.019898 0.012153 0.015170 2C 1dxy 0.004294 0.002284 0.008625 -0.010543 0.005863 0.000589 2C 2dz2 0.153230 -0.003803 0.081780 0.257001 -0.034720 -0.275703 2C 2dxz -0.114113 -0.005197 -0.322809 0.297953 -0.124804 -0.104210 2C 2dyz 0.000419 -0.048088 0.109119 -0.203090 0.256848 -0.350449 2C 2dx2y2 0.084584 0.011020 0.136571 -0.079012 0.045383 0.102721 2C 2dxy -0.298584 -0.020186 -0.405916 -0.187211 0.159196 -0.011959 2C 1f0 0.009488 0.002643 0.026384 0.009593 -0.015372 0.017570 2C 1f+1 -0.017535 -0.016584 -0.020508 -0.009345 0.015405 -0.011337 2C 1f-1 0.002571 -0.003443 -0.001165 -0.003450 -0.029540 0.032371 2C 1f+2 -0.006566 0.008273 -0.007761 0.023687 -0.011575 -0.001957 2C 1f-2 -0.003813 0.030771 -0.004174 -0.002222 -0.038646 0.073244 2C 1f+3 0.005751 -0.040250 -0.001418 0.010925 0.021893 -0.074364 2C 1f-3 0.008141 0.031501 0.020648 -0.024449 -0.003791 0.057855 3C 1s -0.040973 0.002551 0.016700 0.019013 -0.013450 0.001582 3C 2s -0.130369 0.008094 0.052628 0.058062 -0.042065 0.004384 3C 3s 1.256558 -0.100781 -0.509149 -0.632831 0.434756 -0.006591 3C 4s -3.003147 0.304373 1.208308 1.827158 -1.075688 -0.220916 3C 5s 3.934958 0.561755 -1.785627 -0.178238 1.189337 -1.204936 3C 1pz -0.057301 0.018886 -0.109119 0.209237 0.270977 0.094969 3C 1px 0.032190 -0.078589 0.257712 0.014017 0.032302 -0.030930 3C 1py 0.040515 -0.041245 -0.003684 0.011208 0.235281 0.006574 3C 2pz 0.171262 0.022608 0.225271 -0.550479 -0.783336 -0.366544 3C 2px -0.068514 0.195812 -0.565415 -0.033044 -0.082738 0.002862 3C 2py -0.176652 0.071983 0.108562 -0.073327 -0.643899 0.114351 3C 3pz -0.125593 0.032446 -0.239175 0.426727 0.016098 -0.120416 3C 3px 0.061231 -0.168441 0.478267 0.155807 -0.006722 -0.186255 3C 3py 0.057724 -0.275961 0.054938 -0.250870 0.075310 0.148735 3C 1dz2 0.000638 -0.000185 0.002626 -0.008515 -0.023639 -0.005822 3C 1dxz 0.007613 0.003173 -0.006927 -0.008741 -0.017247 -0.003003 3C 1dyz -0.007056 0.006148 -0.004905 0.001896 -0.000500 0.005912 3C 1dx2y2 -0.015307 -0.000523 -0.004316 0.008984 -0.004560 0.001390 3C 1dxy -0.007302 -0.006066 0.021849 -0.000874 -0.001986 -0.003125 3C 2dz2 -0.061554 0.076220 -0.296200 0.132022 0.030730 0.057198 3C 2dxz 0.076673 -0.125122 0.353409 -0.148278 -0.133994 -0.109345 3C 2dyz 0.016238 0.043677 0.209873 -0.086687 -0.402534 -0.068859 3C 2dx2y2 0.064981 -0.172120 0.248942 0.224397 0.345092 0.110288 3C 2dxy -0.038950 0.092221 -0.199240 0.080297 -0.062673 0.045236 3C 1f0 -0.010415 -0.012229 0.021046 -0.004229 0.018747 0.005078 3C 1f+1 -0.042908 0.005137 0.003996 0.041840 0.012815 0.013515 3C 1f-1 -0.019756 -0.003507 0.012708 0.006827 -0.026176 -0.002496 3C 1f+2 0.023128 -0.011866 -0.006937 -0.031249 0.031332 0.006311 3C 1f-2 -0.015342 0.000658 -0.001106 -0.007335 -0.020995 -0.002100 3C 1f+3 0.000787 -0.006579 0.030921 0.012921 -0.008590 -0.001978 3C 1f-3 -0.016792 0.000323 0.027212 0.005472 -0.016693 -0.005910 4C 1s -0.000580 0.045226 0.007171 0.002678 -0.001681 0.026072 4C 2s -0.001759 0.140308 0.021967 0.008312 -0.005686 0.081034 4C 3s -0.019788 -1.654600 -0.236496 -0.017542 0.151148 -1.013346 4C 4s 0.206364 4.807927 0.704841 -0.209614 -0.759053 3.584905 4C 5s 0.024728 1.836940 0.358137 -2.900652 -0.887738 3.025550 4C 1pz -0.066077 -0.051688 0.063972 0.282793 -0.159873 -0.047981 4C 1px -0.170800 -0.043447 -0.157376 0.192872 -0.117127 -0.020801 4C 1py 0.137316 0.038154 -0.065141 -0.491630 0.267918 0.134049 4C 2pz 0.123828 0.955497 0.016132 -0.503151 0.100204 0.449345 4C 2px 0.363065 0.195448 0.149102 -0.343520 0.277400 -0.064294 4C 2py -0.132288 0.561464 0.125341 0.731904 -0.514669 -0.063834 4C 3pz -0.421670 0.608721 -0.209058 -2.126561 -1.246485 1.350632 4C 3px 0.638189 0.108583 1.005158 -0.300543 -0.313404 0.120119 4C 3py 0.508701 0.392921 0.130195 -2.061769 -0.058217 1.180756 4C 1dz2 0.001259 -0.005415 -0.009145 0.012776 -0.015812 -0.011532 4C 1dxz 0.006898 -0.016764 0.003251 0.008861 -0.005273 -0.011224 4C 1dyz -0.004653 0.004067 0.000707 -0.017074 0.007140 0.009906 4C 1dx2y2 0.003139 0.029649 0.000122 0.011454 -0.012953 0.006067 4C 1dxy 0.009423 0.013151 0.014297 -0.002294 -0.003635 0.003905 4C 2dz2 0.248872 -0.144843 0.311104 0.134415 0.012180 -0.075133 4C 2dxz -0.329127 -0.386634 -0.612068 0.216928 0.132418 -0.154873 4C 2dyz -0.040194 0.033595 0.032373 -0.040780 0.000242 0.187352 4C 2dx2y2 0.036116 0.552960 -0.035762 -0.222723 -0.238213 0.271806 4C 2dxy -0.201067 0.225360 -0.389645 -0.103748 -0.098963 0.186752 4C 1f0 -0.005137 -0.031655 -0.000958 0.005679 0.007070 -0.012116 4C 1f+1 -0.007549 -0.072190 -0.007628 0.002873 0.011554 -0.035694 4C 1f-1 -0.002116 0.027336 0.001317 0.002607 -0.005927 0.029932 4C 1f+2 -0.002211 0.045195 0.008059 -0.000741 -0.004634 0.027939 4C 1f-2 0.004537 0.011732 0.002612 -0.001053 0.000626 0.006935 4C 1f+3 -0.001296 0.017994 0.007596 0.006073 -0.007798 0.023119 4C 1f-3 -0.000621 -0.068049 -0.006045 -0.001081 0.007317 -0.040494 5C 1s -0.043936 -0.002790 0.016468 0.004168 -0.000726 0.006292 5C 2s -0.136294 -0.008322 0.050782 0.013255 -0.002681 0.019458 5C 3s 1.625501 0.087167 -0.578945 -0.290108 0.071628 -0.214208 5C 4s -4.770194 -0.212908 1.671925 1.349537 -0.312061 0.663417 5C 5s -1.870575 -0.336828 0.763212 2.934374 0.696989 -1.949233 5C 1pz -0.018144 0.148315 -0.065628 0.298283 0.520629 0.123071 5C 1px 0.023568 -0.036394 0.179903 0.034258 0.100246 -0.014443 5C 1py -0.027187 0.077907 0.048077 0.171896 0.350936 0.087120 5C 2pz -0.557441 -0.254455 0.246848 -0.356386 -0.916210 -0.331818 5C 2px -0.343401 0.147308 -0.086379 0.165488 -0.134509 0.271959 5C 2py 0.976360 -0.098831 -0.331521 -0.480535 -0.476864 -0.048121 5C 3pz -0.129318 0.411920 0.426887 1.625471 0.934411 -0.916208 5C 3px -0.327073 0.867888 -1.071619 1.138687 0.218100 -0.490688 5C 3py 0.388671 -0.176869 -0.244645 -2.463777 0.167977 1.961355 5C 1dz2 0.019451 -0.006714 -0.000699 0.001309 0.021828 0.007658 5C 1dxz 0.012981 0.001229 -0.016944 0.001675 0.013777 0.002575 5C 1dyz 0.010826 0.006603 -0.008740 -0.010592 -0.013917 -0.000013 5C 1dx2y2 -0.026269 -0.001534 0.000613 0.008172 0.016763 0.011944 5C 1dxy -0.006648 -0.004068 0.009424 -0.001216 0.001762 0.001446 5C 2dz2 0.298272 -0.007411 -0.302103 -0.196159 0.077120 0.102420 5C 2dxz 0.398601 -0.138352 0.184194 -0.260725 0.126812 0.139032 5C 2dyz 0.210747 -0.042340 0.224392 -0.162826 0.010706 -0.013245 5C 2dx2y2 -0.458833 -0.137127 0.504340 0.332018 0.015601 -0.176868 5C 2dxy -0.292972 0.205632 -0.576354 0.184414 -0.048753 -0.076615 5C 1f0 0.057850 0.004352 -0.015144 -0.007796 0.007489 0.004409 5C 1f+1 0.055821 0.004954 -0.021625 -0.011677 0.008582 -0.007658 5C 1f-1 0.000112 -0.002443 -0.001394 -0.001973 0.004448 0.004628 5C 1f+2 0.017240 -0.000862 -0.010269 -0.006144 0.000627 -0.001163 5C 1f-2 -0.036992 -0.006303 0.012124 0.002412 -0.002057 -0.002354 5C 1f+3 0.046850 0.000144 -0.014532 -0.017597 0.000529 -0.012174 5C 1f-3 -0.065528 0.000104 0.021419 0.016791 -0.005372 0.000439 6C 1s 0.043686 0.002821 -0.016672 0.003939 -0.000743 0.006619 6C 2s 0.135488 0.008401 -0.051369 0.012557 -0.002739 0.020494 6C 3s -1.613150 -0.084994 0.582379 -0.282249 0.072475 -0.223890 6C 4s 4.722962 0.190936 -1.676632 1.320423 -0.313607 0.670023 6C 5s 1.844154 0.253461 -0.791988 2.926756 0.692365 -1.940161 6C 1pz -0.017393 0.155968 -0.056170 -0.298827 -0.519212 -0.128121 6C 1px 0.027178 -0.034289 0.179979 -0.022804 -0.100402 0.012761 6C 1py -0.025517 0.082354 0.054649 -0.167034 -0.350351 -0.090291 6C 2pz -0.558221 -0.266916 0.231842 0.357644 0.915172 0.342312 6C 2px -0.355070 0.152920 -0.081772 -0.177536 0.132949 -0.281334 6C 2py 0.977426 -0.105914 -0.338494 0.468787 0.475189 0.049008 6C 3pz -0.101742 0.465838 0.414717 -1.587525 -0.935415 0.904062 6C 3px -0.333924 0.901203 -1.063817 -1.189069 -0.210600 0.502467 6C 3py 0.342987 -0.256380 -0.246154 2.440481 -0.171354 -1.958277 6C 1dz2 -0.019579 0.006481 0.001034 0.001424 0.021997 0.007628 6C 1dxz -0.012377 -0.001058 0.016634 0.002000 0.013588 0.002546 6C 1dyz -0.010870 -0.006429 0.008793 -0.010329 -0.014008 -0.000104 6C 1dx2y2 0.026370 0.001260 -0.000577 0.008396 0.016646 0.012058 6C 1dxy 0.006910 0.004331 -0.009637 -0.001850 0.001923 0.001614 6C 2dz2 -0.296212 0.011808 0.302870 -0.183723 0.077332 0.097776 6C 2dxz -0.401119 0.141556 -0.185502 -0.271616 0.129365 0.142902 6C 2dyz -0.210891 0.042301 -0.222679 -0.178883 0.013905 -0.008864 6C 2dx2y2 0.457596 0.127891 -0.503712 0.310264 0.018882 -0.169678 6C 2dxy 0.310184 -0.201360 0.569490 0.219857 -0.056363 -0.090339 6C 1f0 0.057747 0.004335 -0.015297 0.007665 -0.007859 -0.004529 6C 1f+1 0.055494 0.004998 -0.021676 0.011489 -0.008313 0.007777 6C 1f-1 -0.000084 -0.002470 -0.001783 0.001919 -0.004413 -0.004659 6C 1f+2 0.017290 -0.000950 -0.010605 0.005827 -0.000492 0.001281 6C 1f-2 -0.036303 -0.006321 0.011657 -0.002366 0.001987 0.002333 6C 1f+3 0.046605 -0.000315 -0.014583 0.017144 -0.000724 0.012598 6C 1f-3 -0.064753 0.000257 0.021640 -0.016655 0.005406 -0.000862 7C 1s 0.000662 -0.045213 -0.006644 0.001284 -0.001574 0.025917 7C 2s 0.002095 -0.140204 -0.020304 0.003999 -0.005363 0.080532 7C 3s 0.010993 1.647884 0.217620 0.033431 0.146733 -1.007181 7C 4s -0.164498 -4.772371 -0.647562 -0.358581 -0.740985 3.559424 7C 5s -0.025885 -1.777960 -0.368843 -2.964523 -0.873375 3.033883 7C 1pz -0.062341 -0.044604 0.086933 -0.280436 0.158954 0.039696 7C 1px -0.162220 -0.035810 -0.150371 -0.210159 0.121365 0.021583 7C 1py 0.128096 0.025372 -0.101692 0.491637 -0.268227 -0.122948 7C 2pz 0.116904 0.948090 -0.040278 0.524570 -0.104264 -0.430514 7C 2px 0.331533 0.179369 0.147507 0.373078 -0.280766 0.050782 7C 2py -0.125128 0.581003 0.174933 -0.714010 0.513320 0.048117 7C 3pz -0.480065 0.533684 -0.223183 2.117829 1.254759 -1.351618 7C 3px 0.602169 0.086149 1.053616 0.400003 0.282560 -0.141903 7C 3py 0.444371 0.320959 0.086685 2.093837 0.050640 -1.175908 7C 1dz2 -0.001898 0.004846 0.007832 0.013403 -0.015832 -0.011728 7C 1dxz -0.006884 0.016628 -0.004309 0.008619 -0.005352 -0.010968 7C 1dyz 0.004992 -0.003516 0.000105 -0.017427 0.007145 0.009875 7C 1dx2y2 -0.003037 -0.029822 -0.000771 0.010484 -0.012944 0.005811 7C 1dxy -0.009467 -0.013239 -0.014271 -0.003082 -0.003429 0.004134 7C 2dz2 -0.246028 0.151500 -0.331725 0.112154 0.016735 -0.070955 7C 2dxz 0.314990 0.372565 0.622156 0.271950 0.119685 -0.166472 7C 2dyz 0.042627 -0.026142 -0.034471 -0.043635 0.001842 0.188260 7C 2dx2y2 -0.030758 -0.549965 0.042760 -0.237385 -0.234790 0.269016 7C 2dxy 0.193916 -0.234036 0.405625 -0.077860 -0.109722 0.182145 7C 1f0 -0.005006 -0.031133 -0.000454 -0.007101 -0.006887 0.011918 7C 1f+1 -0.006872 -0.071970 -0.006899 -0.004628 -0.011512 0.035340 7C 1f-1 -0.001843 0.027801 0.000471 -0.001660 0.005799 -0.029967 7C 1f+2 -0.002128 0.045024 0.007330 0.002242 0.004469 -0.028146 7C 1f-2 0.004297 0.011828 0.002826 0.001424 -0.000614 -0.007095 7C 1f+3 -0.000969 0.018727 0.007100 -0.005850 0.007810 -0.023331 7C 1f-3 0.000496 -0.067250 -0.005792 -0.001145 -0.006920 0.040260 8C 1s 0.040944 -0.002772 -0.017411 0.018425 -0.013497 0.000882 8C 2s 0.130303 -0.008752 -0.054823 0.056243 -0.042214 0.002262 8C 3s -1.258800 0.108819 0.531533 -0.613323 0.436033 0.018186 8C 4s 3.017106 -0.332341 -1.261732 1.775610 -1.078419 -0.289931 8C 5s -3.958327 -0.591369 1.846064 -0.138323 1.189512 -1.143459 8C 1pz -0.058464 0.022598 -0.102727 -0.210949 -0.268244 -0.093394 8C 1px 0.034482 -0.077370 0.258639 -0.003047 -0.034134 0.028252 8C 1py 0.040565 -0.041387 -0.001756 -0.011528 -0.234324 -0.012518 8C 2pz 0.166174 0.013164 0.202490 0.552305 0.775535 0.364919 8C 2px -0.075233 0.193783 -0.570458 0.013560 0.085679 0.002327 8C 2py -0.167537 0.070778 0.103760 0.076976 0.640733 -0.099872 8C 3pz -0.123804 0.044085 -0.230888 -0.436435 -0.010813 0.124268 8C 3px 0.068430 -0.165919 0.479410 -0.128919 0.002613 0.180401 8C 3py 0.051636 -0.285633 0.063173 0.247569 -0.074600 -0.152663 8C 1dz2 -0.000825 0.000359 -0.002821 -0.008792 -0.023824 -0.006074 8C 1dxz -0.007601 -0.002928 0.006957 -0.008379 -0.017073 -0.003042 8C 1dyz 0.007279 -0.006165 0.004990 0.002085 -0.000538 0.005560 8C 1dx2y2 0.015406 0.000424 0.003957 0.009573 -0.004679 0.001455 8C 1dxy 0.007079 0.005948 -0.021772 -0.001930 -0.001620 -0.002799 8C 2dz2 0.063385 -0.076828 0.287014 0.140561 0.020924 0.049654 8C 2dxz -0.080432 0.128993 -0.351373 -0.160133 -0.121953 -0.103222 8C 2dyz -0.022060 -0.041753 -0.207097 -0.099668 -0.401083 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0.541415 0.078627 0.074349 0.090420 34O 1dz2 -0.001009 0.002624 0.000361 -0.002412 0.000372 -0.000042 34O 1dxz -0.000105 -0.002559 0.001662 0.003576 0.002311 0.001103 34O 1dyz 0.000917 -0.000329 0.001402 -0.001390 -0.000233 -0.001613 34O 1dx2y2 0.001855 0.000132 -0.001943 0.002696 0.002049 -0.000409 34O 1dxy -0.000950 0.000229 -0.004014 -0.002207 0.002212 -0.000320 34O 2dz2 0.038134 -0.071152 0.002078 0.040889 -0.026277 0.040667 34O 2dxz -0.037302 0.017482 -0.044847 -0.021063 -0.014533 -0.017806 34O 2dyz -0.136444 0.028873 0.051871 -0.031790 0.031087 -0.001118 34O 2dx2y2 -0.139945 -0.030991 0.052408 -0.050235 -0.017912 -0.059869 34O 2dxy 0.069827 0.007082 -0.017702 0.043382 -0.010808 0.010604 34O 1f0 -0.001719 -0.001165 0.002836 0.002550 0.006314 0.001277 34O 1f+1 0.012243 -0.000609 -0.000563 0.004140 0.002266 0.003950 34O 1f-1 -0.002436 -0.001231 -0.001938 -0.000533 0.000726 -0.000370 34O 1f+2 -0.000168 0.002062 -0.001967 -0.004561 -0.007758 -0.000941 34O 1f-2 -0.004255 -0.000771 0.000111 -0.000660 0.003853 -0.000689 34O 1f+3 0.016169 -0.001462 -0.004486 0.006195 0.003527 0.004592 34O 1f-3 -0.009868 0.001579 -0.001706 -0.001199 0.006866 -0.000251 35O 1s 0.004378 0.001630 0.009194 0.002252 0.000632 -0.001716 35O 2s 0.011317 0.005554 0.023153 0.005212 0.001897 -0.004286 35O 3s -0.021060 -0.077599 -0.033589 -0.003298 -0.013530 0.027175 35O 4s -0.175125 0.273911 -0.390862 -0.141569 0.026639 -0.002986 35O 5s 0.186406 2.400626 0.430652 1.697783 0.716417 -2.007809 35O 1pz 0.023171 -0.021376 0.063748 0.020056 0.016164 -0.000213 35O 1px -0.029762 -0.039325 -0.060687 0.005689 0.009231 0.010186 35O 1py 0.014808 -0.027995 -0.007363 0.026323 -0.006252 0.007427 35O 2pz 0.009258 0.050621 0.048961 0.010721 0.053503 -0.027600 35O 2px -0.113488 0.415510 -0.177494 0.032204 0.085668 -0.207559 35O 2py 0.003863 0.203575 -0.076700 0.084760 0.030126 -0.104233 35O 3pz 0.386449 0.161771 0.504096 0.034751 -0.225739 0.131968 35O 3px 0.522400 0.842733 0.672658 0.714502 0.138975 -0.822585 35O 3py 0.340276 0.439570 0.633283 0.372471 0.061106 -0.261929 35O 1dz2 -0.000932 0.000641 0.000214 0.002051 -0.000791 -0.001490 35O 1dxz -0.001873 -0.000156 -0.003893 0.000641 -0.001355 -0.002226 35O 1dyz 0.000887 -0.000290 -0.000271 -0.000291 -0.000538 -0.000478 35O 1dx2y2 0.000193 -0.000118 0.000232 0.002037 -0.001865 0.000899 35O 1dxy -0.003007 -0.001583 0.000746 -0.004958 0.000149 0.000678 35O 2dz2 0.054347 -0.141878 -0.022786 -0.051145 0.040749 0.108239 35O 2dxz 0.034075 0.109730 0.022883 0.004172 0.030381 -0.062576 35O 2dyz -0.042825 -0.099326 -0.023477 0.031523 -0.035268 0.061906 35O 2dx2y2 0.031391 0.058309 -0.033251 -0.001864 0.018809 0.006193 35O 2dxy 0.068392 0.069460 0.030315 -0.005901 0.021944 -0.057666 35O 1f0 -0.001979 -0.003074 -0.002195 0.002213 -0.002953 0.000742 35O 1f+1 -0.002476 -0.014215 -0.002775 -0.001430 -0.000954 0.006593 35O 1f-1 -0.001845 -0.007285 -0.001331 -0.004486 0.001125 0.002611 35O 1f+2 0.000211 0.004718 0.005060 -0.002779 0.003222 -0.002129 35O 1f-2 0.000361 -0.000207 0.002932 -0.001927 0.001581 0.001104 35O 1f+3 0.002620 -0.004345 -0.000270 0.010300 -0.006064 0.000635 35O 1f-3 -0.003456 -0.015775 -0.005969 -0.004811 0.001795 0.007192 300 301 302 303 304 305 1.49532 1.50700 1.51208 1.51306 1.51642 1.51974 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000560 0.000400 0.000563 -0.000112 -0.000130 -0.000013 0Cu 2s -0.001074 0.000160 -0.001452 -0.000029 0.000350 -0.000279 0Cu 3s -0.009345 0.005646 0.005136 -0.001562 -0.001158 -0.000646 0Cu 4s 0.026711 -0.011908 0.007218 0.003057 -0.001837 0.003813 0Cu 5s -0.636571 0.132536 -0.202907 -0.029847 0.029438 -0.094621 0Cu 6s 0.289021 -0.099039 0.087725 0.081782 -0.008980 0.071736 0Cu 1pz -0.001678 -0.003420 0.004810 -0.015305 -0.030571 0.005077 0Cu 1px 0.000001 -0.003438 0.001880 -0.003500 -0.009447 -0.003791 0Cu 1py 0.006162 0.010433 -0.018867 -0.003622 0.002360 0.026974 0Cu 2pz 0.004930 0.011940 -0.017924 0.054682 0.107987 -0.017241 0Cu 2px 0.002050 0.012512 -0.007410 0.012564 0.033392 0.013564 0Cu 2py -0.021376 -0.036754 0.066621 0.012558 -0.007079 -0.095456 0Cu 3pz 0.005271 -0.011897 0.030688 -0.069685 -0.125165 0.013111 0Cu 3px -0.024593 -0.016219 0.015613 -0.017283 -0.038914 -0.017820 0Cu 3py 0.020335 0.044771 -0.077592 -0.011103 -0.004722 0.112098 0Cu 1dz2 0.017803 -0.006397 0.008435 -0.007468 0.018166 -0.002277 0Cu 1dxz 0.010910 -0.005292 -0.005460 0.013613 -0.023562 0.008041 0Cu 1dyz 0.021534 -0.003842 0.044276 0.007813 0.003535 0.018909 0Cu 1dx2y2 -0.002286 0.018622 0.012121 -0.000166 -0.010782 -0.005993 0Cu 1dxy -0.006980 0.003150 0.001036 0.005320 0.005491 0.031604 0Cu 2dz2 0.002441 -0.007541 0.006849 0.003748 0.002301 0.003117 0Cu 2dxz 0.004819 -0.005156 -0.005287 -0.002086 0.000226 -0.000337 0Cu 2dyz -0.002918 -0.005501 0.029496 0.005190 0.006941 0.018100 0Cu 2dx2y2 -0.002073 0.012912 0.005426 -0.004346 -0.000943 0.000819 0Cu 2dxy -0.004055 0.008859 0.011115 0.003789 0.003986 0.006546 0Cu 3dz2 -0.034660 0.062889 -0.040854 -0.025156 -0.054328 -0.002560 0Cu 3dxz -0.050728 0.050507 0.037209 0.008417 0.055625 -0.026170 0Cu 3dyz 0.025159 0.048519 -0.204599 -0.042684 -0.028375 -0.103935 0Cu 3dx2y2 0.017371 -0.118780 -0.059212 0.034996 0.035529 0.012993 0Cu 3dxy 0.057448 -0.081743 -0.039682 -0.024880 -0.032772 -0.102875 0Cu 4pz -0.196728 -0.110378 -0.171918 0.035648 0.055623 0.058250 0Cu 4px 0.369205 -0.022103 -0.041408 0.040433 0.011528 0.040527 0Cu 4py 0.131113 -0.119468 0.057729 -0.143997 0.185951 -0.058563 0Cu 4dz2 -0.386851 0.199704 -0.396388 0.489199 -0.289175 -0.097675 0Cu 4dxz -0.259952 0.159729 0.088857 -0.677903 0.333677 -0.052451 0Cu 4dyz -0.862552 -0.117310 -1.313517 0.261485 -0.305803 -0.651324 0Cu 4dx2y2 0.536364 -0.505399 -0.005303 -0.083139 0.088793 0.122624 0Cu 4dxy 0.103137 0.478504 -0.296848 0.000374 -0.087169 -0.480525 0Cu 1f0 -0.000340 0.003096 -0.002183 0.002343 0.003283 0.003562 0Cu 1f+1 0.000819 0.000884 -0.001872 0.000965 0.001604 -0.000735 0Cu 1f-1 0.000005 0.002965 0.000011 -0.004221 -0.005068 0.005499 0Cu 1f+2 0.000215 0.001869 -0.002514 0.003645 0.004476 0.002946 0Cu 1f-2 0.001334 0.002787 -0.004730 -0.000454 -0.001869 0.001509 0Cu 1f+3 0.000390 -0.000778 0.000920 -0.002084 -0.001684 -0.000431 0Cu 1f-3 -0.000365 0.000062 0.002240 0.000771 0.000747 -0.000729 1Cu 1s -0.000575 -0.000409 0.000412 0.000102 -0.000148 -0.000024 1Cu 2s -0.001036 -0.000049 -0.001201 0.000125 0.000434 -0.000166 1Cu 3s -0.009483 -0.005582 0.003521 0.001581 -0.001269 -0.000602 1Cu 4s 0.026562 0.010603 0.007224 -0.004121 -0.002567 0.002433 1Cu 5s -0.635768 -0.099970 -0.199198 0.049615 0.036384 -0.077713 1Cu 6s 0.290853 0.085077 0.110113 -0.089915 -0.001771 0.064707 1Cu 1pz 0.001617 -0.000791 -0.003258 -0.010951 0.033425 -0.005095 1Cu 1px -0.000137 -0.002092 -0.001869 -0.002821 0.010601 0.004079 1Cu 1py -0.006080 0.007614 0.020062 -0.000345 -0.003402 -0.028325 1Cu 2pz -0.004696 0.002475 0.012338 0.039533 -0.118251 0.017341 1Cu 2px -0.001578 0.007795 0.007338 0.010235 -0.037572 -0.014635 1Cu 2py 0.021082 -0.026951 -0.070861 0.000849 0.010895 0.100324 1Cu 3pz -0.005690 0.000977 -0.023072 -0.054518 0.138788 -0.013544 1Cu 3px 0.024150 -0.011194 -0.014913 -0.015309 0.044699 0.019452 1Cu 3py -0.019884 0.034914 0.082666 0.003871 -0.001204 -0.118608 1Cu 1dz2 0.017846 0.006692 0.006278 0.011539 0.016645 -0.002961 1Cu 1dxz 0.011086 0.003891 -0.002651 -0.017611 -0.022254 0.006545 1Cu 1dyz 0.020398 0.001495 0.045008 0.000006 0.003952 0.018351 1Cu 1dx2y2 -0.002549 -0.020120 0.009785 0.000422 -0.009972 -0.005748 1Cu 1dxy -0.007631 -0.000400 0.000866 -0.005390 0.005707 0.031316 1Cu 2dz2 0.002433 0.007248 0.007163 -0.002125 0.002124 0.002193 1Cu 2dxz 0.005044 0.005242 -0.005263 0.001505 -0.000376 -0.001029 1Cu 2dyz -0.003524 0.004818 0.029956 0.000287 0.006874 0.017637 1Cu 2dx2y2 -0.002256 -0.013074 0.003154 0.004483 -0.000862 0.001424 1Cu 2dxy -0.004457 -0.008732 0.010809 -0.001507 0.004516 0.006394 1Cu 3dz2 -0.034052 -0.063051 -0.041047 0.008664 -0.051861 0.005799 1Cu 3dxz -0.052492 -0.047993 0.034835 0.004567 0.060008 -0.019061 1Cu 3dyz 0.032170 -0.041478 -0.208094 0.006608 -0.028171 -0.098811 1Cu 3dx2y2 0.019176 0.123661 -0.040006 -0.035026 0.033902 0.007389 1Cu 3dxy 0.061616 0.072605 -0.035617 0.017578 -0.037048 -0.102199 1Cu 4pz 0.197786 -0.142872 0.157868 0.062863 -0.063348 -0.055740 1Cu 4px -0.370565 -0.012651 0.029201 0.051947 -0.021535 -0.042650 1Cu 4py -0.134304 -0.132760 -0.050186 -0.171115 -0.149152 0.064846 1Cu 4dz2 -0.388598 -0.174600 -0.314850 -0.573855 -0.209381 -0.108020 1Cu 4dxz -0.258196 -0.138672 -0.041695 0.748205 0.251563 -0.016004 1Cu 4dyz -0.855206 0.181490 -1.235733 -0.503380 -0.256341 -0.660508 1Cu 4dx2y2 0.536515 0.499869 0.008393 0.059645 0.053360 0.102843 1Cu 4dxy 0.101810 -0.492904 -0.319028 -0.047243 -0.058687 -0.457256 1Cu 1f0 0.000372 0.002493 0.002171 0.002277 -0.004033 -0.003804 1Cu 1f+1 -0.000778 0.000688 0.001784 0.000959 -0.001855 0.000666 1Cu 1f-1 -0.000013 0.003161 0.000769 -0.003324 0.005390 -0.005872 1Cu 1f+2 -0.000188 0.001174 0.002153 0.003385 -0.005349 -0.003122 1Cu 1f-2 -0.001270 0.002548 0.005010 0.000597 0.001578 -0.001717 1Cu 1f+3 -0.000415 -0.000521 -0.000653 -0.001991 0.002115 0.000481 1Cu 1f-3 0.000352 0.000244 -0.002346 0.000244 -0.000766 0.000783 2C 1s 0.014357 0.034793 -0.001318 -0.032634 0.001294 0.001074 2C 2s 0.045980 0.106738 -0.005552 -0.100822 0.003553 0.002606 2C 3s -0.452233 -1.197659 -0.089387 1.113717 -0.073688 -0.102532 2C 4s 1.058954 3.227396 1.077804 -2.862310 0.402693 0.727767 2C 5s -1.358924 -3.654366 4.248253 4.362905 0.930671 2.409688 2C 1pz 0.081969 0.242880 0.087053 -0.116637 -0.061111 0.038936 2C 1px 0.048262 0.127278 -0.070396 -0.019249 0.247780 0.018417 2C 1py -0.140803 -0.016499 0.006771 -0.120417 0.061495 0.009050 2C 2pz -0.280461 -0.725315 0.115440 0.316885 0.280652 0.132135 2C 2px -0.132807 -0.356362 0.302061 0.014911 -0.705395 -0.157304 2C 2py 0.353548 0.090027 0.441309 0.387770 -0.071326 0.196248 2C 3pz 0.047925 0.125777 0.914780 0.190660 0.101884 0.531028 2C 3px 0.053016 0.144181 -0.065806 0.018369 0.308029 0.072410 2C 3py -0.111218 -0.076476 0.803926 0.228449 0.314263 0.497574 2C 1dz2 -0.008368 0.000552 0.006500 0.001958 0.000011 -0.003518 2C 1dxz 0.000050 0.001768 -0.004259 0.004030 -0.001432 0.007214 2C 1dyz 0.002497 -0.012265 -0.002055 0.002843 -0.000537 0.000179 2C 1dx2y2 -0.007678 -0.004060 0.003696 -0.002698 -0.003699 0.004816 2C 1dxy -0.003599 -0.007721 -0.002026 0.000148 0.001600 0.001204 2C 2dz2 0.095404 -0.123514 0.043676 0.167218 -0.031458 0.114925 2C 2dxz 0.122073 0.066120 0.167962 0.134931 0.162344 -0.006027 2C 2dyz -0.126133 -0.353185 -0.092557 0.090675 -0.151595 -0.100949 2C 2dx2y2 -0.020438 -0.017032 -0.070197 -0.103017 -0.163844 -0.070219 2C 2dxy -0.104581 -0.084400 -0.153425 -0.022308 0.289577 -0.143753 2C 1f0 0.006699 0.029288 0.011971 -0.010337 -0.020976 0.005482 2C 1f+1 -0.009459 -0.003308 -0.020720 -0.002528 0.012814 -0.011175 2C 1f-1 0.004486 0.058931 0.035628 -0.044690 0.018024 0.020340 2C 1f+2 0.010558 0.004009 0.005967 0.026239 0.016630 0.001181 2C 1f-2 0.015884 0.072325 0.027057 -0.050617 0.014709 0.014009 2C 1f+3 -0.008219 -0.048817 0.002014 0.040378 -0.003717 -0.011097 2C 1f-3 0.002695 0.023028 -0.010074 -0.042485 -0.003618 -0.013641 3C 1s -0.058935 -0.034084 -0.011964 -0.033810 0.006179 -0.004231 3C 2s -0.183673 -0.105143 -0.035217 -0.103213 0.019357 -0.012182 3C 3s 1.820608 1.159549 0.488567 1.177026 -0.174824 0.205812 3C 4s -4.229355 -3.009638 -1.959536 -3.257247 0.241079 -0.991488 3C 5s 6.110637 3.754025 -2.757968 3.508273 -1.726965 -1.990040 3C 1pz -0.014554 -0.170808 -0.024966 0.065030 0.015875 -0.112515 3C 1px 0.008808 -0.001781 -0.180347 -0.063004 -0.050565 0.185808 3C 1py 0.228770 0.123105 0.057871 0.271427 -0.024804 0.081118 3C 2pz 0.274544 0.536325 -0.230168 -0.277019 -0.210083 0.126709 3C 2px 0.153703 0.038859 0.320615 0.172534 0.222113 -0.663597 3C 2py -1.034032 -0.332500 0.054596 -0.773130 0.184351 -0.054177 3C 3pz 0.190017 -0.007388 -0.631563 0.115028 -0.148122 -0.586628 3C 3px 0.139595 0.143238 -0.644216 -0.065393 -0.217786 -0.039242 3C 3py 0.206780 -0.026906 0.778407 0.151233 0.225620 0.521977 3C 1dz2 0.001940 -0.001459 0.010104 -0.001782 0.005679 -0.000669 3C 1dxz 0.004692 0.002674 0.004743 -0.002566 0.001254 0.001834 3C 1dyz -0.010341 -0.002523 -0.000757 -0.013457 -0.004764 -0.001080 3C 1dx2y2 -0.009781 -0.006051 0.000021 0.003831 -0.002425 0.000119 3C 1dxy -0.003139 -0.000381 -0.004743 -0.001454 0.010184 0.000804 3C 2dz2 -0.073820 -0.092999 0.046458 -0.051185 -0.020345 -0.226268 3C 2dxz 0.142259 0.177907 -0.163355 -0.042191 -0.015863 0.204329 3C 2dyz -0.319727 -0.050537 -0.245933 -0.363224 0.048266 -0.078000 3C 2dx2y2 -0.135004 -0.217094 -0.056169 -0.022984 0.101122 0.206385 3C 2dxy -0.211064 -0.131106 -0.015783 -0.152069 -0.093289 -0.062389 3C 1f0 -0.003739 0.014198 0.024421 0.028441 -0.003048 0.024701 3C 1f+1 -0.074782 -0.062129 -0.011164 -0.037448 0.015861 -0.008278 3C 1f-1 -0.040214 -0.013187 -0.016773 -0.045647 0.003178 -0.011962 3C 1f+2 0.063641 0.064446 0.043216 0.080942 0.002407 0.034373 3C 1f-2 -0.013164 0.017015 -0.002999 -0.004307 -0.002160 0.000381 3C 1f+3 -0.030054 -0.034544 -0.032478 -0.047369 0.003868 0.015934 3C 1f-3 -0.022156 -0.004359 -0.023809 -0.013593 -0.002146 0.000341 4C 1s 0.006320 -0.003153 -0.016214 0.003647 -0.004657 -0.007059 4C 2s 0.019612 -0.010662 -0.049409 0.011845 -0.014188 -0.021434 4C 3s -0.160532 0.156164 0.213931 -0.178286 0.060391 0.046838 4C 4s 0.366175 -0.065681 0.157773 -0.095281 0.050606 0.265376 4C 5s 0.870334 0.306880 4.344940 -0.285651 1.127838 2.572258 4C 1pz 0.109380 0.196881 0.113335 0.174816 0.056081 0.088455 4C 1px 0.052036 0.158710 0.054145 0.083608 0.000782 0.087336 4C 1py -0.156031 -0.343031 -0.100380 -0.247462 -0.064979 -0.105787 4C 2pz -0.179471 -0.335210 0.091346 -0.326805 -0.233633 0.358591 4C 2px 0.109796 -0.250169 0.276118 -0.115731 0.770555 -0.989204 4C 2py 0.367460 0.430971 0.437866 0.334600 0.323073 0.119048 4C 3pz 0.340066 0.117785 6.026704 1.566071 1.481109 3.670474 4C 3px 0.169048 -0.105522 1.174417 0.301041 0.575276 0.585197 4C 3py -0.065895 -0.316911 3.849491 0.727560 0.962743 2.277053 4C 1dz2 0.009767 -0.004400 0.013348 -0.002601 0.000508 0.006816 4C 1dxz 0.004964 -0.003020 0.003727 -0.000832 0.011252 0.001477 4C 1dyz -0.006228 0.002674 0.006302 0.002995 0.009026 0.009792 4C 1dx2y2 0.007556 -0.004510 -0.003904 -0.002309 0.011565 0.006054 4C 1dxy 0.003097 -0.002246 0.014241 -0.002101 -0.013436 -0.009404 4C 2dz2 0.009694 -0.109111 -0.543638 -0.052864 -0.307569 0.030671 4C 2dxz 0.052838 0.066959 -0.377029 -0.109958 0.197232 -0.816000 4C 2dyz -0.029856 0.039242 -0.069599 0.100650 -0.004684 -0.002233 4C 2dx2y2 0.019199 -0.093767 0.862890 0.083841 0.289006 0.510388 4C 2dxy 0.049671 0.011684 0.577712 0.073082 0.325931 -0.145971 4C 1f0 -0.001898 0.016113 0.006904 -0.001378 -0.014462 -0.016401 4C 1f+1 -0.006482 0.019860 -0.018763 -0.008390 0.010564 0.003360 4C 1f-1 0.013942 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0.002893 -0.005759 -0.007510 0.002716 6C 1f+2 -0.021326 0.006590 0.004230 -0.000057 0.006136 0.009587 6C 1f-2 0.005444 0.015585 0.003924 0.009813 0.021110 0.010201 6C 1f+3 -0.019436 -0.007974 -0.009162 -0.016924 0.024510 -0.016148 6C 1f-3 0.025189 0.008897 0.011935 0.023204 0.008548 -0.003150 7C 1s 0.006246 0.003915 -0.015285 -0.006128 -0.004670 -0.007346 7C 2s 0.019388 0.012977 -0.046334 -0.019372 -0.014296 -0.022448 7C 3s -0.158760 -0.173449 0.170623 0.195564 0.065127 0.066917 7C 4s 0.360410 0.097921 0.142302 0.190089 -0.022926 0.244765 7C 5s 0.856956 -0.420658 4.172653 1.135965 1.107657 2.640484 7C 1pz -0.105670 0.195399 -0.127644 0.146457 -0.088740 -0.089466 7C 1px -0.053141 0.156326 -0.061448 0.078817 -0.020656 -0.093332 7C 1py 0.151243 -0.338679 0.117048 -0.220090 0.112947 0.112555 7C 2pz 0.175537 -0.339483 -0.077140 -0.284133 0.312970 -0.347764 7C 2px -0.109170 -0.209256 -0.241421 -0.329442 -0.725302 0.999875 7C 2py -0.361164 0.435419 -0.462962 0.207183 -0.366774 -0.115906 7C 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1f-1 -0.002863 0.055814 -0.022560 -0.050929 -0.015686 -0.023620 9C 1f+2 -0.009083 -0.001858 -0.010620 0.026095 -0.017157 0.002982 9C 1f-2 -0.016070 0.073409 -0.013475 -0.059089 -0.013634 -0.019512 9C 1f+3 0.007640 -0.048724 -0.013944 0.044086 0.003422 0.015681 9C 1f-3 -0.001444 0.016711 0.020503 -0.036029 0.005321 0.010915 10H 1s -0.001948 0.026139 0.012730 -0.021229 -0.009047 -0.003276 10H 2s 0.020552 -0.392007 -0.081474 0.714179 0.593804 0.057024 10H 3s 0.199424 0.712113 0.067955 -0.844009 -0.334762 -0.012957 10H 1pz -0.008046 -0.102791 0.035311 0.096190 0.050396 -0.024451 10H 1px -0.002024 0.072084 0.057665 -0.106278 -0.139063 -0.003190 10H 1py -0.004818 -0.007818 -0.020444 0.022110 -0.097049 0.043384 11H 1s -0.005818 0.056031 0.055927 -0.022976 0.015355 0.029913 11H 2s -0.515702 -1.105876 -0.481782 0.356701 -0.182201 -0.342604 11H 3s 0.539358 1.201508 -0.230856 -0.717046 -0.020455 -0.064261 11H 1pz -0.069195 -0.156562 -0.115457 0.062095 -0.037291 -0.027103 11H 1px -0.025836 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0.012153 -0.032895 -0.018687 -0.265381 0.107354 30O 2dyz 0.022468 0.004188 -0.032536 -0.055337 0.035656 -0.085531 30O 2dx2y2 -0.023257 -0.033926 -0.053048 0.004595 -0.058699 0.150643 30O 2dxy 0.112058 0.015615 -0.084890 -0.036870 -0.043556 0.180213 30O 1f0 0.002915 -0.002024 -0.002930 -0.001030 0.006180 0.003271 30O 1f+1 0.001520 0.001344 0.001257 -0.004895 0.000920 -0.002153 30O 1f-1 -0.000499 0.003163 -0.000795 -0.004913 0.000602 0.001000 30O 1f+2 -0.003476 -0.002684 0.001755 0.002160 -0.000974 0.002139 30O 1f-2 -0.005354 -0.000193 0.000134 0.002033 -0.003324 -0.000518 30O 1f+3 0.001528 -0.002161 0.005665 0.002584 -0.000506 0.000617 30O 1f-3 -0.005774 0.000951 0.001216 0.000980 -0.002183 -0.004438 31O 1s 0.003481 -0.004191 0.003361 -0.000761 -0.008081 -0.006297 31O 2s 0.009468 -0.010615 0.008250 -0.002207 -0.019744 -0.016563 31O 3s -0.044583 0.009386 -0.009084 0.000432 -0.004837 0.016194 31O 4s 0.018094 0.218975 -0.219781 0.044831 0.520486 0.280842 31O 5s 0.857426 -0.358817 3.396866 0.614086 1.268983 2.463095 31O 1pz -0.000480 -0.017148 0.031861 -0.018552 -0.048724 0.048535 31O 1px 0.023037 -0.013042 -0.007124 -0.007753 -0.051703 -0.030576 31O 1py 0.014210 0.016207 -0.077559 0.012390 -0.003970 0.028661 31O 2pz 0.075212 0.006981 0.097758 0.081529 0.182780 0.197308 31O 2px -0.109594 -0.060447 -0.015897 -0.069345 -0.272546 -0.207095 31O 2py -0.070121 -0.052087 -0.170450 -0.019775 -0.207798 -0.225876 31O 3pz 0.077900 0.002560 0.273616 0.103950 0.221676 0.280490 31O 3px -0.479622 0.351684 -0.962437 0.119760 -0.471251 -0.752577 31O 3py -0.154259 -0.073049 -0.229176 -0.095932 -0.189740 -0.441128 31O 1dz2 0.001297 0.001858 0.001694 -0.004427 0.001612 -0.001284 31O 1dxz -0.000012 -0.002226 -0.000723 0.001907 0.002000 0.003405 31O 1dyz -0.002098 -0.001850 0.005777 0.000431 -0.000653 0.002664 31O 1dx2y2 -0.003329 0.001727 0.004521 0.000446 -0.002160 0.000673 31O 1dxy 0.000032 -0.000976 -0.002647 0.002810 -0.005719 -0.003525 31O 2dz2 0.081132 0.028664 0.007746 -0.090553 -0.096059 0.018515 31O 2dxz -0.045007 -0.023906 -0.040586 -0.028839 -0.262306 0.104620 31O 2dyz 0.023557 -0.005231 -0.040064 0.057838 0.023402 -0.084883 31O 2dx2y2 -0.024138 0.040207 -0.047411 -0.027013 -0.062438 0.142868 31O 2dxy 0.111536 -0.004063 -0.091372 0.006946 -0.051899 0.177524 31O 1f0 -0.002939 -0.002855 0.002745 -0.001309 -0.005566 -0.003122 31O 1f+1 -0.001526 0.001593 -0.000328 -0.005120 -0.000315 0.001801 31O 1f-1 0.000517 0.003033 0.001896 -0.004682 -0.000036 -0.001219 31O 1f+2 0.003439 -0.002639 -0.002231 0.001962 0.000756 -0.001917 31O 1f-2 0.005376 0.000028 -0.000299 0.002339 0.002660 0.000565 31O 1f+3 -0.001622 -0.001779 -0.006174 0.001749 0.000263 -0.000565 31O 1f-3 0.005802 0.001412 -0.001260 0.000835 0.001766 0.004321 32O 1s -0.002965 -0.002420 -0.000013 0.000135 -0.000497 0.000176 32O 2s -0.007530 -0.005946 -0.000455 0.000039 -0.001495 0.000493 32O 3s 0.013951 0.007360 0.011247 0.006339 0.008487 -0.001040 32O 4s 0.151446 0.161338 -0.050108 -0.045872 -0.008045 0.001250 32O 5s -0.738488 -0.731021 0.024013 0.151008 -0.035959 -0.057772 32O 1pz 0.001115 0.000712 0.001201 -0.011278 0.004954 -0.004776 32O 1px -0.022359 0.005406 -0.003115 -0.008243 -0.002767 0.006072 32O 1py -0.024637 0.019820 0.002876 0.002674 -0.004979 0.001384 32O 2pz 0.007147 -0.020468 0.013533 -0.055022 -0.008176 0.006845 32O 2px 0.040066 0.035673 0.009601 -0.021140 0.008366 0.003991 32O 2py -0.032678 0.008393 -0.017407 -0.008519 -0.011314 0.002981 32O 3pz 0.059226 0.055910 -0.073379 0.257516 0.103056 -0.035684 32O 3px -0.217004 0.030371 -0.050932 0.072729 0.004025 0.014918 32O 3py 0.008607 -0.453434 0.070626 0.097497 0.014755 -0.094392 32O 1dz2 -0.000198 -0.000914 -0.000507 -0.001357 -0.000154 -0.001229 32O 1dxz 0.000558 -0.000052 -0.000511 0.003271 0.000798 -0.000424 32O 1dyz 0.000331 0.001311 0.000328 0.001438 0.000441 0.000697 32O 1dx2y2 -0.000497 0.000044 -0.000078 0.000934 -0.000343 -0.000045 32O 1dxy -0.000518 -0.002653 0.000140 0.001054 0.000257 -0.000164 32O 2dz2 -0.039672 -0.105498 0.019867 -0.061012 -0.016591 -0.008573 32O 2dxz -0.015304 -0.056430 -0.032002 0.117203 -0.001836 -0.014855 32O 2dyz 0.011992 0.001379 0.010097 0.021521 -0.004065 0.009176 32O 2dx2y2 -0.065304 -0.022958 0.018236 0.050482 -0.012863 -0.002171 32O 2dxy 0.089372 0.022382 -0.011029 0.011763 0.034056 -0.017629 32O 1f0 -0.000869 -0.000333 -0.001661 -0.000408 -0.000484 -0.000593 32O 1f+1 0.000274 0.000270 0.000870 0.000066 0.000495 0.000313 32O 1f-1 -0.001746 -0.001546 -0.000459 -0.001907 -0.001030 -0.000080 32O 1f+2 0.000089 -0.000230 0.001187 0.000590 0.000346 0.000195 32O 1f-2 -0.002249 -0.000342 -0.002020 0.002857 -0.000275 -0.001045 32O 1f+3 0.000187 -0.000504 -0.000061 0.000142 0.000328 -0.000403 32O 1f-3 0.001230 0.000272 0.000843 -0.001384 0.000237 0.000153 33O 1s -0.002827 0.002573 -0.000359 -0.003656 -0.005931 0.008047 33O 2s -0.007669 0.005762 -0.000320 -0.009252 -0.015299 0.019853 33O 3s 0.023420 0.008526 -0.004370 0.006201 0.014716 0.006125 33O 4s 0.001007 -0.185845 0.099346 0.202458 0.300594 -0.499070 33O 5s 0.396169 0.150042 -3.349463 -0.404966 -0.386600 -2.599848 33O 1pz -0.006131 0.012227 -0.043142 -0.027825 -0.075282 -0.012643 33O 1px -0.029003 0.011592 0.040864 -0.015879 -0.026224 0.031277 33O 1py -0.015180 0.022832 -0.059719 -0.015856 0.013182 0.049551 33O 2pz 0.010496 -0.007598 -0.209865 0.076895 0.049452 -0.334990 33O 2px -0.047725 0.088907 0.081994 -0.084632 -0.145527 0.346985 33O 2py -0.006427 -0.019909 -0.095454 -0.018809 0.001445 -0.049466 33O 3pz -0.071889 0.011978 -0.561434 -0.166225 0.244987 -0.564292 33O 3px 0.132200 -0.175181 0.900388 0.327230 -0.003274 0.891291 33O 3py 0.058109 -0.117822 0.161088 -0.013025 0.073090 0.065409 33O 1dz2 -0.000853 -0.002398 0.005968 -0.001155 0.004571 0.002342 33O 1dxz 0.000362 0.001820 -0.003904 -0.001451 0.001109 -0.006985 33O 1dyz -0.001694 0.002383 0.005150 0.002789 0.001194 -0.002155 33O 1dx2y2 0.000364 0.000213 -0.001754 0.001282 -0.002621 0.001967 33O 1dxy 0.000802 -0.003285 -0.002585 -0.002612 0.002901 0.000023 33O 2dz2 -0.041988 -0.068644 0.066156 -0.075551 -0.088031 -0.070136 33O 2dxz -0.030976 -0.029552 0.094855 -0.026313 -0.211256 0.010885 33O 2dyz 0.043508 0.038334 -0.043792 -0.015110 -0.062356 -0.008838 33O 2dx2y2 0.016204 -0.070505 0.097092 -0.000999 -0.095922 -0.225093 33O 2dxy 0.034682 -0.025138 -0.092693 -0.019038 0.104846 0.088575 33O 1f0 -0.001526 0.002658 -0.000502 0.001439 -0.005660 0.000649 33O 1f+1 0.001918 -0.003412 0.003838 -0.002946 0.001249 0.005354 33O 1f-1 0.001260 -0.001692 0.000996 0.002291 0.003731 -0.002073 33O 1f+2 -0.000080 -0.000569 0.002038 0.001749 0.002770 -0.004116 33O 1f-2 -0.002315 0.004393 -0.000906 0.002954 -0.000435 -0.001788 33O 1f+3 0.000719 -0.001476 0.002935 0.001102 0.003779 -0.004002 33O 1f-3 -0.002543 0.004085 0.000232 0.001043 0.000367 -0.000487 34O 1s 0.004400 -0.002638 -0.006744 -0.002322 0.007016 0.004181 34O 2s 0.012597 -0.006523 -0.017993 -0.005817 0.016975 0.010818 34O 3s -0.064538 0.004431 0.017856 0.000795 0.006457 -0.015539 34O 4s 0.015925 0.137328 0.281036 0.128423 -0.488039 -0.209292 34O 5s 1.200682 -0.247713 3.947318 0.219862 0.413200 1.783412 34O 1pz 0.016516 -0.012031 0.007847 -0.013897 0.076989 -0.016683 34O 1px -0.025230 0.005009 0.053603 -0.005852 0.021510 0.027138 34O 1py -0.006420 0.016352 0.019571 0.011280 -0.026521 -0.076222 34O 2pz -0.012600 -0.024860 0.028511 0.028415 0.051303 0.028884 34O 2px 0.144181 0.054099 0.460094 0.092089 -0.251106 -0.000362 34O 2py -0.019229 -0.024770 -0.164017 0.006563 0.002370 -0.076743 34O 3pz -0.154071 0.059173 -0.323566 0.141755 -0.069614 -0.178843 34O 3px 0.865150 -0.432386 1.368573 0.209575 -0.007577 0.411027 34O 3py -0.116734 -0.002086 -0.125455 -0.167637 -0.000172 0.141407 34O 1dz2 0.000594 -0.001075 0.002757 0.000305 -0.000202 0.000732 34O 1dxz 0.001201 0.001698 -0.000873 -0.004762 -0.004232 0.000954 34O 1dyz 0.000754 -0.000319 -0.000885 0.000577 0.003708 0.001824 34O 1dx2y2 -0.001926 0.003587 -0.004955 -0.000691 0.003398 0.002058 34O 1dxy -0.000813 0.002028 0.005180 -0.002432 0.002137 0.006118 34O 2dz2 -0.005317 0.029954 0.020490 -0.039442 0.265089 -0.174488 34O 2dxz 0.062129 -0.006198 -0.046317 -0.057408 -0.033262 0.101425 34O 2dyz 0.109669 -0.016028 -0.035459 0.047925 -0.095341 -0.001839 34O 2dx2y2 0.111687 0.028651 0.153486 -0.024266 0.017527 -0.143606 34O 2dxy -0.093578 0.035278 -0.029679 -0.014486 -0.075336 0.068384 34O 1f0 0.001461 0.000456 -0.000697 -0.004167 -0.000483 0.001010 34O 1f+1 -0.006567 0.000307 -0.002176 -0.002395 0.005619 0.001650 34O 1f-1 0.001123 0.000616 -0.001237 -0.001086 -0.000496 0.001145 34O 1f+2 -0.000271 -0.003337 -0.003217 0.003237 0.003718 0.002732 34O 1f-2 0.003881 0.000801 0.000338 -0.002146 0.001707 0.003724 34O 1f+3 -0.009385 0.002441 -0.002249 -0.004092 0.002816 0.004478 34O 1f-3 0.005001 0.002080 0.004630 -0.001457 -0.000288 0.002658 35O 1s -0.002711 0.001453 0.005500 -0.000380 0.007725 -0.005980 35O 2s -0.008576 0.003424 0.013826 -0.001965 0.020059 -0.014190 35O 3s 0.050161 0.003192 0.000614 0.018494 -0.019366 -0.007595 35O 4s -0.114468 -0.103730 -0.302065 -0.047927 -0.367377 0.436684 35O 5s 0.074472 0.301232 -3.586356 -0.314951 -1.321842 -1.602093 35O 1pz -0.023863 0.011333 -0.020672 -0.018945 0.063664 -0.036982 35O 1px 0.016272 0.008585 -0.068231 -0.010238 -0.003355 -0.006068 35O 1py -0.010155 0.009954 0.012412 -0.016151 -0.029227 -0.071313 35O 2pz -0.026176 0.042794 -0.147278 0.006865 -0.044058 -0.077020 35O 2px -0.033319 0.008861 -0.379723 0.008303 -0.276917 0.133246 35O 2py -0.017282 -0.024862 -0.213265 -0.032499 -0.140090 0.014395 35O 3pz 0.008988 -0.388497 0.204632 0.091576 -0.101622 0.110031 35O 3px -0.379750 0.021036 -1.092072 -0.591884 -0.581307 -0.358426 35O 3py -0.060158 -0.263560 -0.272642 -0.175733 -0.181652 0.049133 35O 1dz2 -0.000751 -0.000298 -0.002563 -0.002675 -0.003004 0.002744 35O 1dxz 0.000438 -0.001592 0.006021 -0.001503 0.000710 0.003610 35O 1dyz -0.000754 -0.001022 0.002477 -0.000014 -0.001562 0.004724 35O 1dx2y2 0.002551 -0.004260 0.003359 0.000310 0.001214 -0.002338 35O 1dxy -0.000255 0.002592 0.002885 0.004811 0.003292 0.001381 35O 2dz2 0.011014 -0.019446 -0.130425 -0.043405 0.255830 0.095210 35O 2dxz -0.069072 -0.043092 0.016876 -0.049369 0.013895 0.020958 35O 2dyz 0.019924 0.007733 0.052392 -0.018388 -0.091201 -0.135189 35O 2dx2y2 -0.003546 -0.078662 -0.070501 -0.037403 -0.083019 0.082134 35O 2dxy -0.013972 0.031874 -0.146525 -0.033365 0.075247 0.146010 35O 1f0 0.001410 -0.001000 0.003333 -0.000895 0.001411 0.002502 35O 1f+1 0.001141 0.002669 0.000281 -0.000269 0.004459 -0.002214 35O 1f-1 0.000927 0.001716 -0.001816 0.002654 -0.002574 0.000343 35O 1f+2 -0.001691 0.002506 -0.002773 0.002202 0.002355 -0.003120 35O 1f-2 -0.001208 0.001220 -0.001888 0.001721 -0.001930 -0.000244 35O 1f+3 0.003701 -0.005972 0.001800 -0.002761 0.003034 -0.001202 35O 1f-3 0.000639 0.003862 0.001444 -0.000164 0.002402 -0.006719 306 307 308 309 310 311 1.52933 1.53814 1.54735 1.54996 1.55393 1.55633 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.003552 -0.000032 -0.001898 -0.001673 -0.003027 -0.000727 0Cu 2s 0.006022 0.000047 0.004011 0.003032 0.006054 0.000801 0Cu 3s -0.037716 -0.000345 -0.018834 -0.017446 -0.030652 -0.008448 0Cu 4s -0.004150 0.000127 -0.013053 -0.005629 -0.019282 0.004717 0Cu 5s 0.362740 0.014898 0.147028 0.134282 0.370644 -0.064108 0Cu 6s -0.214667 0.032675 0.082224 0.138726 0.145795 0.017561 0Cu 1pz -0.003832 0.000233 0.011139 -0.004113 -0.000605 0.005576 0Cu 1px 0.013863 -0.000809 0.007849 0.001280 0.011456 0.003998 0Cu 1py 0.017754 0.005717 0.007099 0.017146 0.004631 0.005591 0Cu 2pz 0.011431 -0.001471 -0.041886 0.013371 0.002533 -0.023832 0Cu 2px -0.044184 0.002931 -0.027920 -0.003394 -0.038358 -0.014453 0Cu 2py -0.063547 -0.021076 -0.024470 -0.063220 -0.015922 -0.020047 0Cu 3pz 0.007982 0.007011 0.069941 -0.005199 -0.006223 0.072246 0Cu 3px 0.004760 -0.003909 0.033018 -0.006350 0.024957 0.021000 0Cu 3py 0.082820 0.031989 0.023157 0.094804 0.013473 0.026192 0Cu 1dz2 0.014965 -0.021264 -0.000258 0.014588 -0.001236 -0.008724 0Cu 1dxz 0.017978 -0.013824 0.015665 0.000679 -0.000891 0.018623 0Cu 1dyz 0.014519 0.015772 0.003944 0.007103 0.000310 -0.001251 0Cu 1dx2y2 -0.018777 -0.019037 -0.004076 -0.003973 0.000842 -0.000021 0Cu 1dxy -0.022503 0.004130 -0.003684 0.001234 -0.022492 -0.003248 0Cu 2dz2 0.010972 -0.006255 0.004396 0.008754 0.000019 -0.000167 0Cu 2dxz 0.012370 -0.007962 0.003786 -0.000034 0.004599 0.005186 0Cu 2dyz 0.006203 0.016153 -0.000653 0.000943 -0.000217 0.003105 0Cu 2dx2y2 -0.015167 -0.006995 -0.007264 -0.003957 -0.003412 -0.000589 0Cu 2dxy -0.003794 0.003102 0.004120 -0.004326 -0.004180 -0.000568 0Cu 3dz2 -0.099800 0.076288 -0.028390 -0.088222 0.017452 0.003604 0Cu 3dxz -0.114672 0.076175 -0.042029 0.008597 -0.021039 -0.047804 0Cu 3dyz -0.063717 -0.133348 -0.001655 -0.036093 0.018174 -0.020352 0Cu 3dx2y2 0.135723 0.074821 0.052199 0.026101 0.009924 0.007834 0Cu 3dxy 0.092180 -0.028637 -0.028729 0.017991 0.061028 0.005727 0Cu 4pz -0.246615 -0.040991 -0.267383 -0.076731 0.072693 -0.856429 0Cu 4px 0.392341 0.001840 0.009682 0.106294 0.188057 -0.148695 0Cu 4py -0.086555 -0.106281 0.063336 -0.198084 0.174710 -0.026338 0Cu 4dz2 0.035954 -0.120934 0.443186 -0.068251 0.189932 0.262223 0Cu 4dxz -0.089168 0.003145 -0.237798 0.137400 0.427298 -0.464138 0Cu 4dyz -0.298688 -0.092378 -0.051298 -0.045499 0.063765 0.047777 0Cu 4dx2y2 0.037398 0.049159 -0.450410 0.068685 -0.447613 -0.055743 0Cu 4dxy 0.473530 -0.192230 -0.069980 -0.396954 0.276956 0.113566 0Cu 1f0 0.000229 0.000424 -0.001969 0.002493 0.000211 -0.000750 0Cu 1f+1 0.000970 0.000071 -0.001167 0.000433 0.000104 0.001032 0Cu 1f-1 0.003035 0.002621 0.003462 0.003319 -0.000030 0.005224 0Cu 1f+2 0.002308 0.000899 -0.002633 0.001879 0.000615 -0.003926 0Cu 1f-2 0.002005 0.000263 0.001078 0.003909 -0.000487 0.000012 0Cu 1f+3 0.001651 -0.000595 0.001043 -0.000379 0.000096 0.002489 0Cu 1f-3 0.001228 -0.000310 -0.000062 -0.001539 0.000566 0.000208 1Cu 1s -0.003570 0.000019 0.001956 0.001532 0.003027 -0.000259 1Cu 2s 0.006060 -0.000027 -0.004049 -0.002885 -0.005973 -0.000174 1Cu 3s -0.037890 0.000204 0.019539 0.015799 0.030784 -0.003783 1Cu 4s -0.004285 -0.000134 0.012270 0.006707 0.018265 0.008095 1Cu 5s 0.361859 -0.012210 -0.139665 -0.142380 -0.346203 -0.110998 1Cu 6s -0.210983 -0.033580 -0.081850 -0.138141 -0.156089 0.023629 1Cu 1pz 0.004075 0.000791 0.009309 -0.003010 -0.000087 -0.005064 1Cu 1px -0.013850 -0.000551 0.007312 0.001452 0.011455 -0.002265 1Cu 1py -0.017412 0.005128 0.008702 0.014520 0.005958 -0.005394 1Cu 2pz -0.012335 -0.003406 -0.035618 0.010103 0.000021 0.022040 1Cu 2px 0.044126 0.002031 -0.025942 -0.004032 -0.038494 0.008503 1Cu 2py 0.062347 -0.018999 -0.030356 -0.053793 -0.020771 0.019769 1Cu 3pz -0.006597 0.008842 0.064976 -0.008220 0.004090 -0.070035 1Cu 3px -0.004653 -0.003019 0.030030 -0.005510 0.026617 -0.015763 1Cu 3py -0.081501 0.029666 0.032252 0.082484 0.020698 -0.029554 1Cu 1dz2 0.014449 0.021539 0.000064 -0.014662 0.002666 -0.006692 1Cu 1dxz 0.018398 0.013864 -0.016179 0.001051 -0.001640 0.016749 1Cu 1dyz 0.014056 -0.015799 -0.003469 -0.007150 -0.000598 -0.000780 1Cu 1dx2y2 -0.018685 0.019002 0.005227 0.002669 -0.000659 0.000036 1Cu 1dxy -0.022383 -0.003568 0.002617 -0.000395 0.021051 0.002372 1Cu 2dz2 0.010811 0.006496 -0.004415 -0.008568 0.000131 0.000503 1Cu 2dxz 0.012379 0.008121 -0.004416 0.000902 -0.005025 0.003300 1Cu 2dyz 0.006085 -0.015936 0.000271 -0.000242 -0.000834 0.003036 1Cu 2dx2y2 -0.015144 0.007149 0.007436 0.003642 0.003206 0.000349 1Cu 2dxy -0.003856 -0.002995 -0.004258 0.004239 0.003893 -0.000139 1Cu 3dz2 -0.097903 -0.077483 0.030707 0.084167 -0.018981 -0.007333 1Cu 3dxz -0.114559 -0.076790 0.044421 -0.014010 0.024893 -0.033152 1Cu 3dyz -0.060985 0.134157 0.003340 0.031249 -0.011483 -0.026595 1Cu 3dx2y2 0.135544 -0.074871 -0.056220 -0.019929 -0.009414 0.001770 1Cu 3dxy 0.092743 0.027032 0.031767 -0.020432 -0.055518 -0.006710 1Cu 4pz 0.245164 -0.030546 -0.317528 0.052137 -0.072622 0.834628 1Cu 4px -0.392364 0.006472 0.010624 0.123088 0.158686 0.161982 1Cu 4py 0.091607 -0.107109 0.024416 -0.178865 0.146676 0.095110 1Cu 4dz2 0.044914 0.108037 -0.454421 0.095280 -0.221929 0.178001 1Cu 4dxz -0.096529 -0.003207 0.265820 -0.202500 -0.344310 -0.489329 1Cu 4dyz -0.282848 0.062790 0.037546 0.045318 -0.060356 0.040830 1Cu 4dx2y2 0.038456 -0.054280 0.436408 -0.058891 0.446463 0.080359 1Cu 4dxy 0.464826 0.171914 0.081972 0.393747 -0.252074 -0.009558 1Cu 1f0 -0.000238 0.000272 -0.001477 0.002149 0.000298 0.000518 1Cu 1f+1 -0.000961 0.000048 -0.000922 0.000091 0.000288 -0.001084 1Cu 1f-1 -0.002928 0.002554 0.003757 0.002502 0.000962 -0.005316 1Cu 1f+2 -0.002387 0.000805 -0.002323 0.002000 0.000080 0.003700 1Cu 1f-2 -0.001966 0.000272 0.001349 0.003645 -0.000380 -0.000508 1Cu 1f+3 -0.001621 -0.000596 0.000925 -0.000595 0.000390 -0.002377 1Cu 1f-3 -0.001256 -0.000331 0.000012 -0.001528 0.000573 0.000101 2C 1s 0.024493 0.014214 0.014186 0.015698 -0.009089 0.003414 2C 2s 0.074585 0.042278 0.043267 0.045674 -0.026084 0.010482 2C 3s -0.825893 -0.462108 -0.453401 -0.498994 0.278985 -0.148840 2C 4s 2.180059 1.148769 1.153325 1.189937 -0.634530 0.477674 2C 5s -2.661745 -2.610885 -1.767180 -4.040470 2.024376 -0.346117 2C 1pz 0.150164 -0.059414 0.215841 -0.024230 -0.126486 0.094726 2C 1px -0.001874 0.225575 0.114900 -0.126591 0.223170 -0.109437 2C 1py 0.018428 0.172481 -0.413943 0.250273 0.004618 -0.043767 2C 2pz -0.534749 0.084773 -0.740253 -0.133739 0.588662 -0.269875 2C 2px -0.003919 -0.771379 -0.400021 0.363683 -0.689638 0.458856 2C 2py -0.074220 -0.639425 1.310681 -0.954533 0.120000 0.212752 2C 3pz 0.061023 -0.443984 0.186259 -0.664548 0.061557 0.052336 2C 3px -0.007413 0.327876 0.212630 -0.292172 0.487994 -0.064538 2C 3py -0.095570 -0.023135 -0.736007 -0.141084 0.369853 -0.069793 2C 1dz2 0.001382 -0.002761 0.013753 0.000394 -0.003586 0.004931 2C 1dxz 0.006100 0.004419 0.017823 -0.006689 0.001824 -0.005861 2C 1dyz -0.003653 -0.000791 -0.005293 0.005737 -0.005256 -0.000350 2C 1dx2y2 0.001510 0.001936 -0.009381 0.013168 -0.010371 0.001594 2C 1dxy 0.000893 0.012146 -0.008766 0.008520 0.009296 -0.011724 2C 2dz2 -0.116138 -0.185376 0.238814 -0.311498 0.074807 -0.031582 2C 2dxz -0.035527 -0.101910 0.367305 -0.345098 0.212674 0.069697 2C 2dyz -0.208822 -0.133145 -0.331850 0.092716 0.014273 -0.004988 2C 2dx2y2 0.058218 -0.041536 -0.159940 0.188202 -0.216970 0.057917 2C 2dxy -0.111408 0.289568 -0.302987 0.089084 0.333479 -0.110739 2C 1f0 0.017879 -0.008873 0.024691 0.014527 -0.030102 0.012464 2C 1f+1 -0.005118 0.019950 -0.023066 0.017670 0.011102 -0.010863 2C 1f-1 0.040883 0.027444 0.030683 0.017044 -0.005861 0.018574 2C 1f+2 -0.002674 0.000340 0.031388 -0.032047 0.032385 0.009046 2C 1f-2 0.048385 0.026483 0.032162 0.022368 -0.022123 0.009800 2C 1f+3 -0.025078 -0.022298 -0.003672 -0.030240 0.020680 0.015398 2C 1f-3 0.029731 0.033518 -0.018788 0.051667 -0.013398 0.023581 3C 1s 0.025251 -0.005355 0.017899 -0.016098 -0.002532 0.000258 3C 2s 0.076263 -0.016453 0.051753 -0.048901 -0.007516 0.000740 3C 3s -0.824304 0.170598 -0.546962 0.522621 0.098510 0.004024 3C 4s 2.000321 -0.428659 1.237328 -1.326775 -0.260824 -0.040971 3C 5s -4.120511 0.468516 -4.326953 2.268667 0.921392 -0.140704 3C 1pz 0.095801 0.270559 0.276335 0.230162 -0.244625 -0.060827 3C 1px 0.092754 -0.195744 0.029921 0.225510 0.061845 0.012708 3C 1py -0.093573 0.074887 0.038065 0.220798 -0.064096 -0.009567 3C 2pz -0.431798 -0.867570 -1.090921 -0.724183 0.794092 0.166923 3C 2px -0.353882 0.673227 -0.236276 -0.690060 -0.219507 -0.019350 3C 2py 0.493759 -0.246458 0.197596 -0.767760 0.219940 0.080886 3C 3pz -0.273691 0.470004 -0.128572 0.531318 -0.260081 -0.103257 3C 3px -0.102068 -0.315950 -0.215824 0.548197 0.256388 0.001839 3C 3py 0.272170 0.112696 0.703552 0.160255 -0.250420 -0.023307 3C 1dz2 -0.003645 0.007041 -0.008402 -0.001367 -0.003158 -0.001539 3C 1dxz -0.006905 -0.010919 -0.011193 -0.001207 0.011861 0.002022 3C 1dyz 0.000288 -0.007891 -0.008817 -0.006871 0.006824 -0.000375 3C 1dx2y2 -0.006304 0.002430 0.006759 0.020408 -0.005561 -0.006101 3C 1dxy 0.006135 0.006513 -0.001566 0.004692 -0.002024 0.004983 3C 2dz2 0.031489 0.179207 0.083502 -0.168911 -0.121788 -0.064945 3C 2dxz -0.088226 -0.272669 -0.219000 0.078964 0.238523 0.100488 3C 2dyz 0.120377 -0.232367 -0.092904 -0.298833 0.217066 0.070176 3C 2dx2y2 0.297553 0.098381 0.485938 0.416183 -0.166788 0.004259 3C 2dxy 0.140752 -0.040129 0.104740 -0.097631 -0.020969 -0.031090 3C 1f0 0.004371 0.009539 0.004474 0.019826 -0.009824 -0.006787 3C 1f+1 0.042520 0.011663 0.066752 0.005139 -0.024650 -0.001545 3C 1f-1 0.021683 -0.007148 0.007790 -0.031839 0.004867 -0.003519 3C 1f+2 -0.058611 0.005365 -0.031010 0.050384 0.008555 0.009413 3C 1f-2 -0.019684 -0.017461 -0.020147 -0.003965 0.026074 0.016023 3C 1f+3 0.032190 -0.025570 0.033153 0.008185 0.006724 0.014031 3C 1f-3 0.002029 -0.015498 -0.014377 -0.008239 0.010713 0.003324 4C 1s -0.004339 -0.004275 -0.007181 -0.005350 0.004653 -0.005472 4C 2s -0.014976 -0.014935 -0.024103 -0.019409 0.016490 -0.017278 4C 3s 0.249389 0.289124 0.384037 0.402891 -0.363241 0.231817 4C 4s -0.776952 -1.025293 -1.783996 -1.468506 1.542584 -0.710404 4C 5s 1.414011 0.789122 0.296019 1.290853 -0.909789 0.269514 4C 1pz 0.007257 -0.042761 0.118132 -0.107529 0.049048 -0.013219 4C 1px -0.029583 -0.028911 0.072683 -0.099311 0.066969 0.064023 4C 1py -0.027544 0.063315 -0.152964 0.167602 -0.081501 -0.003811 4C 2pz -0.398381 -0.202042 -0.360335 -0.252162 0.383008 -0.055534 4C 2px 0.539974 -0.037897 -0.195746 0.139688 0.008005 -0.103906 4C 2py -0.027702 -0.325127 0.078062 -0.584791 0.481661 -0.046766 4C 3pz 0.208132 -0.876823 -0.351837 -1.856265 0.886789 0.318792 4C 3px 0.068763 -0.143523 -0.332344 -0.337015 -0.437889 -0.803069 4C 3py 0.226328 -0.549129 -0.189763 -1.223469 0.179273 -0.102295 4C 1dz2 0.001072 -0.004657 0.012525 -0.008216 -0.001939 -0.002526 4C 1dxz 0.002132 0.007661 0.012798 0.002769 -0.002735 0.006085 4C 1dyz 0.004634 0.010636 0.005497 0.007059 -0.000846 -0.001856 4C 1dx2y2 -0.011042 -0.003296 -0.022528 -0.023161 0.017761 -0.002798 4C 1dxy 0.008722 -0.019307 -0.004290 -0.001915 -0.002127 0.007800 4C 2dz2 -0.043459 0.189630 -0.046698 0.172498 -0.233197 -0.156539 4C 2dxz 0.151133 -0.003455 -0.057298 0.243508 -0.111835 0.234509 4C 2dyz 0.056129 0.035271 0.076067 0.079300 -0.096530 -0.040437 4C 2dx2y2 -0.055494 -0.236376 -0.066304 -0.359857 0.285361 -0.028557 4C 2dxy 0.119039 -0.130889 0.000165 -0.147776 0.141416 0.228473 4C 1f0 0.013570 -0.002291 0.016035 0.016917 -0.020463 0.010806 4C 1f+1 0.014580 0.032492 0.015555 0.030139 -0.017954 0.003767 4C 1f-1 0.005278 0.013675 0.026424 0.011156 -0.003768 0.005518 4C 1f+2 -0.022827 -0.008867 -0.017249 -0.023286 0.026469 -0.006120 4C 1f-2 0.002192 -0.000023 0.012001 -0.001794 0.001759 -0.011649 4C 1f+3 -0.009804 -0.002993 0.005450 0.004163 0.000864 -0.003131 4C 1f-3 -0.005444 0.011208 0.012798 0.015126 -0.017791 0.014357 5C 1s -0.003904 0.002117 -0.004555 0.009245 0.002286 0.001258 5C 2s -0.014093 0.007027 -0.017627 0.030674 0.007039 0.003584 5C 3s 0.338016 -0.121744 0.472727 -0.482224 -0.055273 -0.010644 5C 4s -1.148715 0.594505 -2.029483 2.033895 -0.182154 -0.116370 5C 5s 0.878900 -0.178122 1.519922 -0.529891 -0.199966 -0.022011 5C 1pz 0.072769 0.015840 0.167347 0.024934 -0.154359 -0.019185 5C 1px 0.065880 0.003125 0.055156 0.034715 -0.030141 0.036500 5C 1py 0.105756 0.015779 0.138009 0.058359 -0.114864 0.001445 5C 2pz -0.185841 0.000581 -0.687364 0.122496 0.226927 -0.005978 5C 2px -0.990300 0.092241 -0.445174 0.110982 0.018765 -0.052667 5C 2py 0.098626 -0.088228 0.408850 -0.333327 0.207791 0.036582 5C 3pz -0.550119 -0.125633 -0.910421 0.342524 0.451093 0.130335 5C 3px -0.626795 -0.082721 -0.970045 -0.255045 -0.098768 -0.449053 5C 3py 1.337686 -0.037525 1.693058 -0.808047 -0.723613 0.003085 5C 1dz2 0.010006 -0.010827 0.022695 -0.006275 0.002791 0.004794 5C 1dxz 0.010237 0.011741 0.016959 -0.020993 -0.000827 -0.002489 5C 1dyz -0.009316 0.000845 -0.004294 0.000139 -0.001109 0.000361 5C 1dx2y2 -0.001795 0.010447 -0.004932 0.020836 -0.004401 0.000487 5C 1dxy 0.007249 0.011835 -0.006898 0.005697 -0.006407 -0.010235 5C 2dz2 0.219993 -0.037771 0.204748 -0.107867 0.005490 0.000352 5C 2dxz 0.177681 0.035742 0.351475 -0.012084 -0.036762 0.057989 5C 2dyz -0.079766 0.097062 -0.013414 0.090170 -0.068756 0.070776 5C 2dx2y2 -0.405491 0.075592 -0.488216 0.093512 0.078664 0.066582 5C 2dxy -0.043529 -0.165564 -0.229950 -0.062136 0.005840 -0.218598 5C 1f0 -0.007901 -0.002593 0.001540 0.007816 -0.003764 -0.001755 5C 1f+1 0.021106 0.002296 0.017267 -0.014177 -0.003242 -0.001721 5C 1f-1 -0.002572 0.003229 -0.002942 -0.002248 0.001740 -0.004148 5C 1f+2 0.005704 0.004249 -0.001530 0.020899 0.000491 -0.003901 5C 1f-2 -0.002599 0.002984 -0.025230 0.026352 0.002963 0.006312 5C 1f+3 0.035537 -0.024293 0.032623 -0.021295 0.010197 0.005204 5C 1f-3 -0.021070 -0.003816 -0.040074 0.023013 0.004093 -0.002887 6C 1s -0.003344 -0.001609 0.004380 -0.009072 -0.002752 0.003025 6C 2s -0.012243 -0.005471 0.017101 -0.030197 -0.008514 0.009675 6C 3s 0.306942 0.109915 -0.472069 0.482879 0.068222 -0.128034 6C 4s -1.048862 -0.581746 2.035414 -2.045391 0.156107 0.439918 6C 5s 0.812361 0.046945 -1.533164 0.539136 0.298279 -0.145753 6C 1pz -0.075508 0.021791 0.171990 0.024796 -0.156215 -0.000676 6C 1px -0.064069 0.004822 0.053522 0.029757 -0.025775 -0.043851 6C 1py -0.108015 0.018849 0.140977 0.055065 -0.113809 -0.021964 6C 2pz 0.173399 -0.000990 -0.717694 0.152374 0.222477 -0.042340 6C 2px 0.972744 0.056886 -0.383767 0.055043 0.055324 0.008064 6C 2py -0.065349 -0.093661 0.422399 -0.351334 0.210357 0.115622 6C 3pz 0.530768 -0.039378 -0.926645 0.348058 0.416489 -0.131174 6C 3px 0.605992 -0.026189 -0.966610 -0.194167 -0.174396 0.427781 6C 3py -1.295499 -0.176553 1.727681 -0.847421 -0.665129 0.070969 6C 1dz2 0.009279 0.010927 -0.023232 0.007023 -0.002955 0.001510 6C 1dxz 0.009826 -0.011873 -0.016313 0.020728 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-0.011261 -0.003810 -0.015160 -0.004443 32O 2py -0.026840 -0.015745 -0.014374 -0.015449 0.009826 0.019118 32O 3pz -0.011569 -0.051720 0.213030 -0.136229 0.011105 -0.230515 32O 3px -0.268773 -0.007463 0.044700 -0.009105 0.091668 -0.123414 32O 3py -0.209981 0.006932 0.127742 0.128315 -0.040475 -0.040629 32O 1dz2 0.001465 0.000705 -0.000111 0.000700 -0.001710 0.001173 32O 1dxz 0.001807 -0.000636 -0.000170 -0.001573 -0.000974 -0.002187 32O 1dyz 0.000642 -0.000174 0.000342 -0.000309 -0.000018 -0.000896 32O 1dx2y2 -0.003720 -0.000340 0.001057 0.000798 0.002690 -0.000529 32O 1dxy -0.002387 -0.000587 0.001223 -0.000464 0.000088 -0.000456 32O 2dz2 -0.166964 -0.024353 0.037915 0.020984 0.048166 0.009800 32O 2dxz -0.009844 -0.022129 0.009536 -0.006626 -0.017710 0.010527 32O 2dyz -0.097897 -0.021913 0.024674 -0.011067 0.054986 -0.032566 32O 2dx2y2 -0.245056 -0.010069 0.078813 0.049356 0.098205 -0.020849 32O 2dxy 0.223205 0.010323 -0.040917 -0.053362 -0.087845 -0.025629 32O 1f0 0.001862 -0.001113 -0.001868 -0.001743 -0.001572 0.001707 32O 1f+1 -0.001798 0.000404 0.001283 0.000887 0.001252 -0.001589 32O 1f-1 -0.003351 -0.002077 -0.001379 -0.001057 0.001016 0.001486 32O 1f+2 -0.001217 0.001034 0.001680 0.001937 0.000680 -0.000656 32O 1f-2 -0.000344 -0.000179 0.000759 -0.000734 -0.001269 0.000632 32O 1f+3 -0.000577 0.000393 0.000772 0.000520 0.000739 -0.001005 32O 1f-3 0.001022 0.000063 -0.000389 -0.000442 -0.000184 -0.000213 33O 1s 0.000456 -0.000099 -0.001224 -0.001026 0.002863 -0.000695 33O 2s 0.003909 -0.000142 -0.001991 -0.003104 0.008749 0.000726 33O 3s -0.063473 0.006898 -0.007168 0.031335 -0.052628 -0.054970 33O 4s 0.217232 -0.006297 0.151472 -0.093452 0.065731 0.316739 33O 5s 0.509087 -0.685267 -0.984627 -1.263325 0.975133 0.069581 33O 1pz 0.003255 -0.001818 0.014046 0.011365 0.005445 0.040694 33O 1px -0.014378 -0.006621 -0.016185 -0.018869 0.019489 -0.005916 33O 1py 0.005506 -0.023496 0.017288 -0.014007 -0.016846 0.005955 33O 2pz 0.106848 -0.086675 -0.066021 -0.186684 0.101838 0.163538 33O 2px -0.134024 0.044559 0.059692 0.116909 -0.050180 -0.161024 33O 2py 0.018870 -0.043749 -0.034274 -0.069581 0.018252 0.016707 33O 3pz 0.187984 -0.286080 -0.244764 -0.230176 0.608002 -0.525857 33O 3px -0.301739 0.274957 0.563979 0.483470 -0.563902 -0.014416 33O 3py -0.011010 0.081231 0.022793 0.152786 0.217782 -0.353070 33O 1dz2 -0.003624 0.001412 -0.002009 0.003249 -0.004243 0.000239 33O 1dxz 0.002386 -0.001551 -0.002863 -0.002060 0.003162 0.000861 33O 1dyz -0.002386 0.001438 -0.000318 -0.000284 -0.001028 0.001002 33O 1dx2y2 -0.000495 -0.000502 0.002321 0.000150 0.000918 -0.001475 33O 1dxy 0.000676 -0.001251 -0.002183 -0.000706 0.000759 -0.002035 33O 2dz2 0.034373 -0.039763 0.096624 -0.076250 0.005166 0.078760 33O 2dxz -0.096706 0.090156 0.060053 -0.055544 -0.008944 -0.027970 33O 2dyz 0.023942 0.095281 0.041486 0.079094 0.006803 0.037769 33O 2dx2y2 0.041397 0.035627 0.027727 -0.142596 0.067377 -0.017567 33O 2dxy -0.020410 -0.055794 0.017131 0.034850 -0.013616 -0.037752 33O 1f0 -0.002917 0.004131 0.002550 0.000889 -0.000493 -0.000233 33O 1f+1 -0.002459 0.003168 -0.000961 0.005261 -0.003609 -0.003228 33O 1f-1 0.000028 -0.000285 -0.001985 -0.000714 -0.001547 -0.000484 33O 1f+2 0.005938 -0.001335 -0.004692 -0.004272 0.005910 0.002858 33O 1f-2 -0.002177 -0.000467 0.001995 -0.001056 -0.000182 -0.002219 33O 1f+3 0.002593 -0.001232 -0.003514 -0.002228 0.001799 0.000286 33O 1f-3 -0.000810 -0.001548 -0.000148 -0.001307 -0.000077 0.000297 34O 1s -0.000431 -0.000313 -0.000521 -0.000606 -0.000775 0.001461 34O 2s 0.002158 -0.000523 -0.002880 -0.002550 -0.001883 0.002864 34O 3s -0.077705 -0.009122 0.053725 0.009952 -0.001500 0.015533 34O 4s 0.322560 0.055154 -0.208237 -0.060221 0.077536 -0.179693 34O 5s 1.545855 0.339780 -1.499741 0.994020 0.003286 0.190444 34O 1pz -0.007200 -0.025411 -0.021272 0.004837 0.035101 -0.032615 34O 1px 0.019378 -0.006476 0.006207 -0.010026 0.002431 -0.017365 34O 1py -0.016218 0.011912 -0.001925 0.017879 0.005631 -0.004603 34O 2pz -0.001671 -0.012410 -0.044399 0.020664 0.006087 -0.011614 34O 2px 0.285655 0.075980 -0.255135 0.139398 0.064625 -0.116106 34O 2py -0.094707 -0.012468 0.125911 -0.047599 -0.033746 0.021838 34O 3pz -0.103092 0.021248 0.225838 -0.192937 -0.179567 0.172930 34O 3px 0.839710 0.169647 -0.784050 0.536010 -0.283146 0.190296 34O 3py -0.109068 0.094086 0.084555 0.051056 0.202017 -0.294724 34O 1dz2 0.002988 0.000733 -0.002912 0.001342 -0.000372 -0.000677 34O 1dxz -0.002657 0.001026 0.001369 -0.000442 0.001666 -0.000099 34O 1dyz 0.002024 -0.000948 0.000047 -0.000623 -0.000493 0.000186 34O 1dx2y2 -0.001994 -0.001158 0.000873 -0.003576 0.001356 0.001739 34O 1dxy 0.006317 0.000032 -0.005868 -0.000134 -0.000536 0.002418 34O 2dz2 -0.131965 -0.041680 0.132944 0.102023 -0.004385 -0.071640 34O 2dxz -0.008601 0.082613 0.050923 -0.020299 -0.003157 -0.021015 34O 2dyz 0.036028 -0.028604 -0.076927 0.061490 0.019288 0.016198 34O 2dx2y2 0.068942 0.020317 -0.003219 0.118662 -0.012501 -0.040040 34O 2dxy -0.104832 0.096926 0.000592 -0.012141 -0.011686 0.057550 34O 1f0 0.002784 0.000085 -0.003140 0.001434 0.000288 -0.000720 34O 1f+1 -0.005786 -0.003387 0.004052 -0.003655 0.000272 0.000642 34O 1f-1 0.001683 0.003154 -0.000818 0.000210 -0.000016 -0.001289 34O 1f+2 -0.001850 0.000334 0.002479 -0.002415 -0.001904 0.000314 34O 1f-2 0.001954 0.000165 -0.000426 -0.002219 0.000308 0.000916 34O 1f+3 -0.005917 -0.000363 0.005096 -0.005406 0.001351 0.000583 34O 1f-3 0.006506 -0.001243 -0.005067 0.000366 0.002420 -0.000659 35O 1s -0.000747 0.000724 -0.001528 0.001843 -0.002697 0.001752 35O 2s -0.003101 0.001096 -0.003012 0.004657 -0.005678 0.003902 35O 3s 0.027104 0.024916 -0.000825 0.009037 -0.025084 -0.005190 35O 4s -0.080239 -0.166891 0.149819 -0.149754 0.271917 -0.100056 35O 5s -0.439396 -0.805987 -1.017882 -1.082892 0.613225 0.615351 35O 1pz -0.009396 0.017253 0.020329 0.009758 0.004917 -0.023811 35O 1px 0.000209 0.000153 0.019547 -0.001561 -0.002928 -0.029875 35O 1py -0.031625 0.014309 0.009431 -0.003751 0.039101 -0.002597 35O 2pz -0.001259 -0.048307 -0.002800 -0.092068 0.065416 0.011360 35O 2px -0.047026 -0.165825 -0.056525 -0.190928 0.185349 -0.028026 35O 2py -0.028665 -0.086997 -0.061645 -0.122287 0.123885 0.006208 35O 3pz 0.024318 0.157459 -0.106032 0.229736 -0.262553 0.422115 35O 3px -0.268720 -0.249394 -0.697868 -0.340708 0.350376 0.572387 35O 3py 0.070361 -0.048341 -0.334594 0.101889 -0.188458 0.465642 35O 1dz2 -0.001383 -0.000218 -0.002249 0.000190 0.001481 -0.000636 35O 1dxz 0.000284 0.001545 -0.000272 0.002797 -0.001298 -0.002434 35O 1dyz -0.000383 -0.000296 -0.000387 0.000871 -0.000486 -0.001163 35O 1dx2y2 0.003344 0.001604 -0.000946 0.001569 -0.001940 0.001676 35O 1dxy 0.000430 0.000597 0.004289 0.001254 -0.002136 -0.001259 35O 2dz2 0.036007 -0.091764 0.148309 -0.042112 -0.047740 -0.049876 35O 2dxz -0.005527 0.047941 0.041992 -0.066032 0.063454 -0.021687 35O 2dyz -0.053531 0.083645 0.022474 0.103661 0.006699 -0.074748 35O 2dx2y2 0.023824 -0.002090 -0.004382 -0.079417 0.048172 0.061132 35O 2dxy -0.046317 -0.108590 0.045014 -0.004513 0.015184 0.020890 35O 1f0 0.000696 -0.001243 -0.001379 0.002203 -0.000770 -0.000044 35O 1f+1 0.000305 0.000224 0.003882 0.002581 -0.002429 -0.003455 35O 1f-1 0.001251 0.000726 0.002587 0.000313 -0.001178 0.000355 35O 1f+2 -0.000757 -0.002126 0.003186 -0.000419 -0.000626 0.000843 35O 1f-2 -0.000744 -0.001071 -0.000248 -0.001450 0.000669 -0.000569 35O 1f+3 -0.001575 0.001654 0.000815 0.004498 -0.002579 -0.002889 35O 1f-3 0.001449 0.004469 0.005996 0.001541 -0.002431 -0.002717 312 313 314 315 316 317 1.56273 1.57449 1.57589 1.57704 1.57870 1.58373 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.001806 0.002900 -0.000522 -0.000951 0.000927 -0.002097 0Cu 2s -0.002386 -0.006314 0.000667 0.001076 -0.002159 0.005705 0Cu 3s 0.020304 0.028423 -0.005904 -0.010999 0.008850 -0.018671 0Cu 4s -0.007552 0.019334 0.002666 0.006197 0.008149 -0.031602 0Cu 5s 0.016625 -0.062047 -0.056663 -0.059193 -0.036913 0.373593 0Cu 6s 0.007462 0.159390 0.004350 -0.009970 0.147027 0.341612 0Cu 1pz -0.002390 -0.014582 0.014065 -0.010830 0.002014 -0.023258 0Cu 1px -0.007281 -0.001748 0.006665 0.001684 0.005251 0.001009 0Cu 1py -0.004100 -0.015019 -0.006368 -0.009403 -0.019152 -0.003562 0Cu 2pz 0.009866 0.051467 -0.049520 0.039251 -0.007691 0.082778 0Cu 2px 0.023970 0.006183 -0.023321 -0.004276 -0.018538 -0.001761 0Cu 2py 0.010648 0.055183 0.023790 0.033512 0.068183 0.012942 0Cu 3pz -0.025198 -0.059327 0.055458 -0.054378 0.013782 -0.100569 0Cu 3px -0.010912 -0.006052 0.024284 -0.011697 0.021334 -0.012761 0Cu 3py 0.029585 -0.080871 -0.040169 -0.042385 -0.082118 -0.018581 0Cu 1dz2 -0.011039 -0.017203 -0.007022 0.006098 0.001080 -0.000611 0Cu 1dxz -0.008288 -0.015958 0.018436 0.003687 0.001417 -0.000936 0Cu 1dyz -0.011664 0.008024 0.007106 0.022055 -0.049074 -0.009024 0Cu 1dx2y2 0.002085 0.020032 -0.000276 0.003533 0.013122 0.002842 0Cu 1dxy 0.027442 0.043052 -0.000650 -0.023169 0.000454 0.001461 0Cu 2dz2 -0.005684 -0.011569 0.000569 0.000817 -0.002272 -0.006868 0Cu 2dxz -0.004553 -0.011223 0.003212 0.004912 -0.000911 -0.000134 0Cu 2dyz -0.001885 0.006026 0.002101 0.007475 -0.026373 -0.003636 0Cu 2dx2y2 0.004858 0.015962 -0.003297 -0.001308 0.006355 0.009828 0Cu 2dxy 0.006136 0.014315 0.001877 -0.002190 -0.000157 0.000802 0Cu 3dz2 0.054472 0.101419 0.016660 -0.017334 0.042096 0.064406 0Cu 3dxz 0.049860 0.102162 -0.063761 -0.035714 0.005073 0.007787 0Cu 3dyz 0.024174 -0.082998 -0.020482 -0.084210 0.338308 0.051111 0Cu 3dx2y2 -0.043505 -0.161338 0.017315 -0.001962 -0.055779 -0.091749 0Cu 3dxy -0.084132 -0.186973 -0.004462 0.072567 0.026145 -0.016173 0Cu 4pz 0.137543 -0.073746 -0.008856 0.067955 -0.033021 -0.047760 0Cu 4px -0.124473 -0.137725 0.050681 0.179871 -0.012140 0.097400 0Cu 4py -0.870185 -0.029269 0.135018 0.183888 -0.165419 0.055281 0Cu 4dz2 0.177203 -0.144279 0.036785 -0.180234 0.239940 0.357680 0Cu 4dxz 0.131214 -0.453548 -0.180844 -0.067551 -0.296520 0.313880 0Cu 4dyz 0.349486 -0.264766 -0.199164 -0.496914 0.771810 0.149865 0Cu 4dx2y2 -0.105965 0.303394 0.011994 0.018064 0.369159 -0.497092 0Cu 4dxy -0.624993 -0.267803 -0.024725 0.277643 -0.002346 -0.131366 0Cu 1f0 0.003269 -0.001462 -0.003596 -0.001225 -0.001118 0.001602 0Cu 1f+1 0.000122 0.000869 -0.001674 0.000056 -0.001934 0.000996 0Cu 1f-1 0.001778 -0.004548 0.000762 -0.005008 -0.000744 -0.003851 0Cu 1f+2 0.001101 -0.000223 -0.002657 0.001375 -0.001047 0.003250 0Cu 1f-2 0.002615 -0.001154 -0.001321 -0.001483 -0.003959 -0.001025 0Cu 1f+3 -0.003265 -0.000573 0.001755 -0.000741 0.001173 -0.001009 0Cu 1f-3 0.000859 0.000123 -0.000388 0.001229 0.002466 0.001153 1Cu 1s 0.001992 -0.002901 0.000005 -0.000770 -0.001140 0.002163 1Cu 2s -0.002741 0.006294 -0.000429 0.000691 0.002326 -0.005972 1Cu 3s 0.022213 -0.028472 -0.000655 -0.009213 -0.011432 0.019119 1Cu 4s -0.006669 -0.019172 0.005473 0.007228 -0.005639 0.034520 1Cu 5s 0.003126 0.059036 -0.062029 -0.059445 0.013294 -0.419475 1Cu 6s 0.001403 -0.153162 0.037392 0.023981 -0.147629 -0.347043 1Cu 1pz 0.002634 -0.017105 -0.012222 0.008672 0.003771 -0.023210 1Cu 1px 0.007835 -0.002700 -0.006718 -0.003551 0.004458 0.001614 1Cu 1py 0.004687 -0.014174 0.009085 0.014256 -0.016028 -0.003143 1Cu 2pz -0.010823 0.060467 0.043102 -0.031521 -0.014059 0.082450 1Cu 2px -0.025882 0.009599 0.023529 0.010883 -0.016078 -0.003759 1Cu 2py -0.012689 0.051890 -0.033891 -0.050812 0.057049 0.011608 1Cu 3pz 0.027158 -0.070641 -0.048770 0.044523 0.022503 -0.098551 1Cu 3px 0.012687 -0.010518 -0.024931 0.003944 0.021815 -0.011866 1Cu 3py -0.027509 -0.074058 0.055763 0.063452 -0.068251 -0.018570 1Cu 1dz2 -0.010707 0.015768 -0.010578 0.006055 -0.000247 -0.000804 1Cu 1dxz -0.009017 0.019494 0.016051 0.003449 0.000017 0.000013 1Cu 1dyz -0.012749 -0.006141 0.004943 0.011344 0.053022 0.005794 1Cu 1dx2y2 0.002596 -0.019300 0.004065 0.006005 -0.011850 -0.003018 1Cu 1dxy 0.027793 -0.040856 0.007129 -0.023148 -0.004844 -0.001510 1Cu 2dz2 -0.005871 0.011553 -0.002029 0.000313 0.002163 0.006216 1Cu 2dxz -0.004800 0.011593 0.001256 0.004408 0.002068 -0.000238 1Cu 2dyz -0.002393 -0.005502 0.001272 0.001797 0.027079 0.002652 1Cu 2dx2y2 0.005501 -0.016025 0.000127 -0.000191 -0.006570 -0.009797 1Cu 2dxy 0.005952 -0.013495 0.004615 -0.002099 -0.000242 -0.001002 1Cu 3dz2 0.055533 -0.095796 0.040954 -0.007944 -0.043245 -0.061435 1Cu 3dxz 0.051472 -0.111958 -0.045856 -0.031100 -0.014844 -0.006583 1Cu 3dyz 0.029807 0.079627 -0.011425 -0.011127 -0.347506 -0.043436 1Cu 3dx2y2 -0.048120 0.159340 -0.016529 -0.011447 0.054356 0.094874 1Cu 3dxy -0.082973 0.178209 -0.037686 0.076455 -0.011391 0.017320 1Cu 4pz -0.149865 -0.047833 0.031092 -0.070916 -0.035110 -0.070992 1Cu 4px 0.129319 -0.130981 -0.023864 -0.179540 -0.046475 0.111410 1Cu 4py 0.874397 -0.057830 -0.129896 -0.144773 -0.193944 0.084201 1Cu 4dz2 0.159798 0.148035 0.059109 -0.138321 -0.269458 -0.337536 1Cu 4dxz 0.131402 0.400654 -0.275578 -0.100745 0.258786 -0.323924 1Cu 4dyz 0.368293 0.198756 -0.193874 -0.319177 -0.870387 -0.057033 1Cu 4dx2y2 -0.071802 -0.321118 0.042924 0.097284 -0.341226 0.551247 1Cu 4dxy -0.620092 0.224913 -0.047524 0.272234 0.058174 0.157074 1Cu 1f0 -0.003371 -0.000849 0.003878 0.001708 -0.000614 0.001478 1Cu 1f+1 -0.000170 0.001158 0.001618 0.000428 -0.001914 0.000961 1Cu 1f-1 -0.001623 -0.004810 -0.000126 0.004991 0.000343 -0.003831 1Cu 1f+2 -0.001174 0.000356 0.002816 -0.000864 -0.001121 0.003152 1Cu 1f-2 -0.002528 -0.000943 0.001704 0.002404 -0.003585 -0.001111 1Cu 1f+3 0.003290 -0.000926 -0.001745 0.000348 0.001247 -0.000883 1Cu 1f-3 -0.000881 0.000266 0.000206 -0.001723 0.002186 0.001079 2C 1s -0.004143 0.007402 0.000218 -0.000342 0.009024 0.005866 2C 2s -0.011999 0.020530 0.000791 -0.001076 0.026566 0.015590 2C 3s 0.158344 -0.254077 -0.018094 -0.002873 -0.298286 -0.225312 2C 4s -0.486186 0.647191 0.102991 0.103182 0.723708 0.611844 2C 5s 0.745696 -1.450830 0.255537 0.513430 -1.266720 -2.073395 2C 1pz -0.050462 0.032811 -0.208954 0.006540 0.108417 0.153677 2C 1px 0.045321 0.324480 0.500928 0.040860 0.021088 -0.174222 2C 1py -0.015651 0.125372 0.174091 -0.030460 -0.005787 0.160811 2C 2pz 0.150306 -0.257704 0.750493 0.002596 -0.504668 -0.643310 2C 2px -0.096874 -1.117649 -1.727635 -0.103216 0.050964 0.634363 2C 2py 0.057588 -0.564270 -0.551704 0.155950 -0.039505 -0.635224 2C 3pz 0.036036 -0.183772 -0.297439 0.165948 0.014500 -0.264886 2C 3px 0.077927 0.456204 0.858218 0.016216 0.156859 -0.283940 2C 3py 0.025881 -0.120030 0.375573 0.043233 -0.295494 -0.081257 2C 1dz2 0.002814 -0.001652 -0.006866 0.005578 0.013301 -0.001840 2C 1dxz -0.009409 0.005069 0.009114 0.000651 -0.010169 -0.015079 2C 1dyz -0.001364 -0.006198 -0.009317 -0.003046 -0.004126 0.001118 2C 1dx2y2 -0.002786 -0.005583 -0.013763 -0.002376 -0.001335 0.004456 2C 1dxy -0.001285 0.011744 0.035900 -0.000307 -0.007329 -0.006103 2C 2dz2 0.022364 -0.171574 -0.062515 0.016461 -0.167463 -0.321133 2C 2dxz 0.096110 -0.058394 0.073300 0.070554 0.119151 -0.169929 2C 2dyz 0.012968 -0.378961 -0.159287 -0.037875 -0.211805 -0.092361 2C 2dx2y2 -0.060916 -0.047897 -0.280797 -0.040503 0.053406 0.236849 2C 2dxy 0.136390 0.241724 0.613793 0.000980 0.075938 -0.049782 2C 1f0 -0.017347 -0.010767 -0.043533 0.000801 0.000208 0.024039 2C 1f+1 0.004411 0.017460 0.034702 -0.001675 0.001494 0.000949 2C 1f-1 -0.007449 0.036450 0.015455 0.001737 0.028071 0.028841 2C 1f+2 0.017874 -0.000349 0.023326 0.003218 0.001148 -0.024083 2C 1f-2 -0.017471 0.036039 -0.000338 0.005809 0.025044 0.026583 2C 1f+3 0.011072 -0.031576 -0.016552 -0.000896 -0.010329 -0.017641 2C 1f-3 0.001753 0.015516 -0.004547 -0.010014 0.023060 0.043165 3C 1s -0.005886 0.011061 -0.001573 0.006928 -0.003960 0.003219 3C 2s -0.017031 0.033278 -0.004921 0.020322 -0.010044 0.009704 3C 3s 0.226728 -0.387725 0.041913 -0.260970 0.141431 -0.118693 3C 4s -0.669901 1.027132 -0.101282 0.702145 -0.399335 0.333655 3C 5s 1.691032 -2.302448 -0.162865 -2.084499 0.976618 0.101927 3C 1pz -0.163300 -0.088233 0.035741 -0.203446 -0.070174 -0.006622 3C 1px 0.188527 0.202484 -0.043700 0.493420 0.231466 -0.163025 3C 1py 0.059358 -0.067519 0.002282 -0.030689 0.187876 -0.147644 3C 2pz 0.574603 0.265468 -0.096556 0.648536 0.363724 -0.001798 3C 2px -0.728515 -0.600132 0.084121 -1.690373 -0.827429 0.565239 3C 2py -0.216394 0.230854 -0.032517 0.110116 -0.747894 0.470673 3C 3pz -0.025485 -0.540303 0.003048 -0.667830 0.062377 -0.095142 3C 3px 0.329439 0.151319 -0.040599 0.693281 0.368388 -0.229772 3C 3py -0.192510 0.167796 0.094834 0.312337 0.060785 -0.301565 3C 1dz2 -0.010444 -0.009225 0.001756 -0.021504 -0.013582 0.007383 3C 1dxz 0.015760 0.002196 -0.000895 0.025360 0.007994 -0.002627 3C 1dyz 0.007215 0.001165 0.002153 0.009469 0.002538 0.003823 3C 1dx2y2 0.011715 -0.004794 0.003080 0.008329 0.014621 -0.009781 3C 1dxy -0.009744 0.008342 -0.007456 0.000678 -0.011460 0.004468 3C 2dz2 -0.163903 -0.191288 0.055227 -0.391654 -0.160262 0.089661 3C 2dxz 0.222794 0.196309 -0.069057 0.446393 0.182742 -0.119331 3C 2dyz -0.002308 0.180232 -0.065073 0.212700 -0.277639 0.211328 3C 2dx2y2 -0.065335 0.148105 -0.022121 0.278221 -0.037932 -0.107630 3C 2dxy 0.032621 0.000504 0.036094 0.058962 -0.004067 0.015456 3C 1f0 0.030139 -0.003559 -0.003179 0.008032 0.028185 -0.021571 3C 1f+1 -0.035909 0.015904 0.002251 0.001249 -0.023778 0.009911 3C 1f-1 -0.005230 0.001650 -0.001005 0.000783 -0.014937 0.003159 3C 1f+2 0.016557 -0.023196 -0.001367 -0.019450 0.031575 -0.021056 3C 1f-2 0.002872 -0.003758 -0.000843 0.005229 -0.003112 0.002912 3C 1f+3 -0.002858 0.043033 -0.002925 0.069559 -0.005268 -0.009816 3C 1f-3 0.014002 0.013319 -0.006037 0.015915 0.001402 0.002107 4C 1s 0.004838 -0.011575 -0.000080 -0.000825 -0.009202 -0.013988 4C 2s 0.016031 -0.037846 -0.000169 -0.002554 -0.029998 -0.044879 4C 3s -0.241262 0.628502 -0.015819 0.009446 0.461867 0.622877 4C 4s 0.803717 -2.259291 0.105540 -0.013335 -1.624075 -1.735250 4C 5s -0.647879 1.035352 0.237712 0.470022 0.480435 1.167993 4C 1pz -0.018769 0.024596 0.024432 0.018882 -0.128898 0.006927 4C 1px 0.054996 -0.024105 0.026567 -0.018065 0.036019 0.068833 4C 1py 0.028927 -0.020398 -0.035616 -0.005912 0.188459 -0.041829 4C 2pz 0.243312 -0.750524 0.156780 -0.111176 -0.333390 -0.627807 4C 2px -0.254761 -0.219718 -0.465211 0.403694 0.034987 -0.234584 4C 2py 0.050419 -0.519047 0.000526 0.090821 -0.566953 -0.382961 4C 3pz 0.112164 -0.051500 0.491515 0.611947 -0.038426 -0.301678 4C 3px -0.517629 0.321728 -0.128564 0.503759 -0.986086 -0.791932 4C 3py -0.102467 0.214292 0.126527 0.590777 0.011682 -0.645895 4C 1dz2 -0.003475 0.000705 0.002745 0.003290 0.005564 -0.006781 4C 1dxz 0.005558 0.005240 -0.005202 -0.004648 0.003675 -0.001292 4C 1dyz -0.000656 0.002813 0.003699 0.000994 -0.004036 -0.005620 4C 1dx2y2 0.011090 -0.004045 0.003900 -0.005860 -0.011984 -0.006336 4C 1dxy -0.004729 -0.015559 -0.011577 0.006139 0.001663 0.003285 4C 2dz2 -0.136164 0.359562 0.136427 -0.126211 -0.085255 0.134569 4C 2dxz 0.119498 0.123241 -0.333215 0.051653 0.617785 0.474489 4C 2dyz 0.011804 0.159874 -0.005508 -0.012261 0.094200 0.120961 4C 2dx2y2 0.120741 -0.374168 0.056737 0.075198 -0.172613 -0.386464 4C 2dxy 0.084032 -0.235796 -0.232851 0.142420 0.185284 0.029158 4C 1f0 -0.009193 0.001744 -0.013045 0.005581 0.018218 0.031537 4C 1f+1 -0.012603 0.050121 0.010026 -0.003506 0.011028 0.019264 4C 1f-1 0.005629 -0.001674 -0.000733 -0.007602 -0.000247 -0.021243 4C 1f+2 0.015275 -0.016778 0.014862 -0.008217 -0.027566 -0.025006 4C 1f-2 -0.004852 -0.004324 0.011918 0.010077 -0.003075 -0.010184 4C 1f+3 0.003534 -0.007590 0.020828 0.000075 -0.008359 0.010313 4C 1f-3 0.001195 0.030607 0.007316 -0.009939 0.022960 0.029272 5C 1s 0.007622 -0.010933 -0.001373 -0.009252 0.011394 -0.006823 5C 2s 0.025145 -0.034942 -0.004541 -0.030156 0.036929 -0.021036 5C 3s -0.393684 0.416760 0.088822 0.481384 -0.538852 0.215743 5C 4s 1.333722 -1.038413 -0.352733 -1.629860 1.843181 -0.461864 5C 5s -0.478182 0.601550 -0.252647 0.287897 -0.613446 0.030402 5C 1pz 0.065985 0.232755 -0.022598 0.033051 0.158376 0.076812 5C 1px -0.068614 0.092375 -0.009131 0.049666 -0.083964 0.039954 5C 1py -0.002208 0.166207 -0.006007 0.058678 0.078851 0.043789 5C 2pz -0.010686 -0.458142 0.095839 -0.081889 0.161576 -0.161503 5C 2px 0.483606 -0.161267 -0.303718 -0.770370 0.198472 -0.207681 5C 2py -0.179617 -0.096435 -0.010829 0.123210 -0.746608 0.116396 5C 3pz 0.165184 -0.149245 -0.221043 -0.373870 -0.285304 0.649323 5C 3px 1.065776 -0.604883 -0.326107 -0.882361 0.822752 -0.228285 5C 3py -0.521999 1.176221 0.320879 1.095597 0.284938 -0.408450 5C 1dz2 -0.000080 0.004768 0.004173 0.012107 0.001763 -0.007451 5C 1dxz -0.016260 -0.001031 -0.004422 -0.003127 -0.015545 -0.000876 5C 1dyz -0.000617 0.003346 0.001061 -0.002129 -0.004364 0.005852 5C 1dx2y2 -0.002725 -0.007876 0.001193 -0.006249 0.004650 -0.002720 5C 1dxy 0.002380 -0.000722 -0.004758 0.003386 -0.001223 0.000131 5C 2dz2 0.020926 -0.010636 0.109895 0.237457 -0.001689 -0.068834 5C 2dxz -0.289078 0.124534 -0.052893 0.037258 -0.364286 0.085782 5C 2dyz -0.147193 0.133459 -0.060933 -0.068685 -0.114460 0.026497 5C 2dx2y2 0.010939 -0.035967 -0.174422 -0.398960 0.059590 -0.025879 5C 2dxy 0.257607 -0.241945 0.165368 0.111548 0.573476 -0.105763 5C 1f0 0.000415 0.010201 0.002296 -0.003732 -0.014982 -0.002253 5C 1f+1 -0.017238 0.010112 0.003684 0.027510 -0.019069 0.024040 5C 1f-1 0.007542 -0.006982 -0.005196 0.003332 0.000521 0.002030 5C 1f+2 0.000673 -0.008931 0.001130 0.019681 0.000648 0.003733 5C 1f-2 -0.005041 -0.009514 0.008601 -0.010236 0.015932 -0.006136 5C 1f+3 -0.014363 0.016566 0.012588 0.036944 0.000270 -0.012317 5C 1f-3 0.031057 -0.006505 -0.004638 -0.012209 0.042341 -0.007824 6C 1s 0.007850 0.009968 -0.003809 -0.004819 -0.013991 0.008286 6C 2s 0.026021 0.031852 -0.012476 -0.015822 -0.045365 0.025496 6C 3s -0.415129 -0.370289 0.192359 0.274912 0.665257 -0.271230 6C 4s 1.428778 0.883799 -0.663039 -0.963775 -2.255847 0.624521 6C 5s -0.521271 -0.676903 -0.053227 0.006330 0.772682 0.200205 6C 1pz -0.063760 0.224072 -0.023717 -0.047469 0.150465 0.128063 6C 1px 0.071018 0.090379 -0.002705 -0.026735 -0.091005 0.053435 6C 1py 0.006740 0.159428 -0.022437 -0.061567 0.066397 0.078558 6C 2pz -0.014258 -0.440313 0.008877 -0.026092 0.186650 -0.226307 6C 2px -0.500103 -0.126821 0.345008 0.669262 0.364256 -0.259073 6C 2py 0.201495 -0.104517 0.010166 0.096335 -0.773507 0.084599 6C 3pz -0.191791 -0.076647 0.304321 0.406886 -0.219978 0.671992 6C 3px -1.129587 -0.512640 0.412235 0.674178 0.978141 -0.303569 6C 3py 0.567853 0.992309 -0.606788 -1.039926 0.100107 -0.186268 6C 1dz2 -0.000975 -0.004322 0.006951 0.011406 0.002140 0.010683 6C 1dxz -0.017069 0.000129 -0.003596 -0.006634 0.014617 0.001959 6C 1dyz -0.000540 -0.002304 0.001136 -0.003610 0.003508 -0.008451 6C 1dx2y2 -0.002407 0.007651 -0.000922 -0.004635 -0.005740 0.004974 6C 1dxy 0.002782 -0.000676 -0.005496 0.003104 0.001544 0.000178 6C 2dz2 0.011789 0.027130 0.122263 0.215155 0.059590 0.064907 6C 2dxz -0.305395 -0.115055 -0.030534 -0.071663 0.359636 -0.097301 6C 2dyz -0.149194 -0.130592 -0.050317 -0.088092 0.093832 -0.032980 6C 2dx2y2 0.027997 0.008539 -0.203735 -0.324938 -0.146910 0.035423 6C 2dxy 0.276131 0.242815 0.140353 0.250046 -0.532602 0.118266 6C 1f0 -0.000099 0.008591 -0.003514 0.009576 -0.014808 -0.001189 6C 1f+1 0.018200 0.008798 -0.005851 -0.020355 -0.025017 0.028414 6C 1f-1 -0.007514 -0.005397 0.006002 -0.003991 -0.000462 -0.000099 6C 1f+2 -0.000566 -0.007680 0.000765 -0.018512 -0.004320 0.001479 6C 1f-2 0.004246 -0.009671 -0.005485 0.004525 0.018394 -0.007449 6C 1f+3 0.015764 0.013984 -0.017970 -0.033054 -0.009395 -0.010623 6C 1f-3 -0.032767 -0.004193 0.006868 -0.000740 0.045655 -0.008147 7C 1s 0.004647 0.012220 -0.001818 -0.001941 0.009630 0.012908 7C 2s 0.015457 0.040016 -0.005823 -0.006100 0.031246 0.041051 7C 3s -0.231830 -0.664472 0.078533 0.059635 -0.470060 -0.544957 7C 4s 0.794364 2.384365 -0.271847 -0.184203 1.622498 1.450936 7C 5s -0.612551 -1.018666 0.290502 0.442078 -0.405844 -1.059607 7C 1pz 0.025479 0.032107 -0.040548 0.017911 -0.137258 -0.023198 7C 1px -0.052615 -0.023280 -0.039392 0.016634 0.029873 0.043825 7C 1py -0.036333 -0.037668 0.055784 -0.049364 0.200838 0.022340 7C 2pz -0.244286 -0.825153 -0.023579 0.117778 -0.298307 -0.524071 7C 2px 0.253576 -0.113514 0.515418 -0.422668 -0.020000 -0.169443 7C 2py -0.031697 -0.487236 0.049630 0.015012 -0.593124 -0.418258 7C 3pz -0.103124 -0.276363 -0.623404 -0.658232 -0.069919 0.075962 7C 3px 0.507591 0.348402 0.120156 -0.291728 -1.032554 -0.754335 7C 3py 0.114261 0.051015 -0.208938 -0.654399 -0.012918 -0.235579 7C 1dz2 -0.003767 -0.000207 0.004212 0.004857 -0.005074 0.003966 7C 1dxz 0.004982 -0.006413 -0.003577 -0.003862 -0.004718 0.000738 7C 1dyz -0.001228 -0.001927 0.003879 -0.000266 0.004452 0.006302 7C 1dx2y2 0.011418 0.005067 0.003193 -0.006649 0.010549 0.003666 7C 1dxy -0.004324 0.013638 -0.013496 0.006823 -0.000726 -0.004504 7C 2dz2 -0.130170 -0.341563 0.165760 -0.157820 0.066301 -0.095820 7C 2dxz 0.134554 -0.205250 -0.295074 0.159651 -0.581149 -0.419698 7C 2dyz 0.011440 -0.159800 0.018381 -0.005485 -0.097786 -0.118396 7C 2dx2y2 0.112151 0.399072 0.018098 0.068662 0.171138 0.312505 7C 2dxy 0.082024 0.202083 -0.240121 0.191526 -0.157230 -0.062901 7C 1f0 0.008600 0.005131 0.012113 -0.007506 0.016793 0.027217 7C 1f+1 0.012570 0.050058 -0.016021 0.004341 0.011704 0.012890 7C 1f-1 -0.004879 -0.002127 0.000046 0.007922 0.001080 -0.020615 7C 1f+2 -0.014495 -0.021158 -0.011763 0.012207 -0.026146 -0.022658 7C 1f-2 0.005123 -0.006495 -0.011317 -0.009716 -0.005138 -0.007781 7C 1f+3 -0.002992 -0.011399 -0.018921 0.001711 -0.009444 0.008929 7C 1f-3 -0.001983 0.029349 -0.012208 0.006229 0.024904 0.027571 8C 1s -0.006258 -0.010320 0.001169 0.004545 0.005465 -0.005198 8C 2s -0.018018 -0.031033 0.003263 0.013755 0.014386 -0.015943 8C 3s 0.237023 0.359275 -0.051474 -0.176799 -0.202507 0.188833 8C 4s -0.688644 -0.951784 0.141977 0.477424 0.581146 -0.511293 8C 5s 1.804781 2.070895 -0.761647 -1.531042 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0.001020 0.001895 0.002153 -0.003359 -0.003717 32O 1f+3 0.000368 0.000427 -0.000848 -0.000719 0.000402 0.002423 32O 1f-3 -0.001719 0.001216 -0.001080 -0.000467 0.001682 0.001757 33O 1s -0.002369 -0.001726 0.003262 -0.003258 0.006282 0.001124 33O 2s -0.006652 -0.008298 0.007940 -0.008830 0.014029 -0.000501 33O 3s 0.025895 0.101148 0.003927 0.014557 0.029881 0.077224 33O 4s 0.072433 -0.365623 -0.240883 0.129741 -0.524583 -0.480181 33O 5s -0.724229 -0.702573 -0.395507 0.192809 -0.301482 -0.204733 33O 1pz 0.002550 -0.003930 0.022613 -0.030492 0.008616 -0.049481 33O 1px -0.017395 -0.014149 0.015805 -0.014905 0.042300 -0.015275 33O 1py 0.032805 -0.054837 0.034073 -0.047146 0.001571 0.038575 33O 2pz -0.001738 -0.133987 -0.108845 0.056948 -0.212305 -0.182819 33O 2px 0.001504 0.147581 0.117051 -0.094637 0.243094 0.189136 33O 2py 0.008669 -0.037806 0.009579 -0.012207 -0.008037 -0.012291 33O 3pz -0.588716 -0.761293 -0.050656 0.160878 0.236818 0.257343 33O 3px 0.322831 0.535344 0.211964 -0.080301 0.212348 0.171005 33O 3py -0.223928 -0.113015 -0.017952 0.127361 0.169417 0.065286 33O 1dz2 0.003352 0.003439 -0.000157 -0.000200 0.001570 0.000033 33O 1dxz -0.001395 -0.002369 -0.001827 0.001754 -0.001939 -0.001275 33O 1dyz 0.001991 0.004122 -0.003471 0.002042 -0.000880 0.000071 33O 1dx2y2 -0.001561 -0.001009 0.002254 -0.000851 0.002268 -0.000775 33O 1dxy -0.000417 -0.002476 0.000501 -0.000858 0.001968 0.001504 33O 2dz2 -0.046453 -0.019966 0.102819 -0.001130 0.027970 -0.196923 33O 2dxz 0.018568 0.168330 0.091501 0.008335 0.074780 -0.059663 33O 2dyz 0.039344 -0.035761 -0.064534 -0.041158 -0.045665 -0.017492 33O 2dx2y2 -0.082998 0.039904 0.116883 0.132744 0.000400 -0.152388 33O 2dxy 0.003986 -0.061404 -0.027450 -0.065630 0.132641 0.111177 33O 1f0 0.003346 0.005481 -0.000548 -0.000596 -0.000892 -0.000814 33O 1f+1 0.001667 0.004034 0.001857 0.000301 0.002598 0.004021 33O 1f-1 0.001092 0.002407 -0.001585 0.001021 0.001256 0.002923 33O 1f+2 -0.003411 -0.008871 -0.002138 0.002142 -0.005773 -0.005073 33O 1f-2 0.001024 0.003394 0.000240 0.001782 -0.001043 0.000929 33O 1f+3 -0.002257 -0.003027 0.001062 0.002549 -0.002246 -0.002093 33O 1f-3 0.001912 0.001670 -0.000387 0.000541 -0.001909 0.001259 34O 1s -0.002871 -0.005541 -0.002329 -0.003186 0.007020 -0.001462 34O 2s -0.007613 -0.014135 -0.006386 -0.006915 0.020980 -0.004831 34O 3s 0.028813 0.030360 0.003856 -0.030065 -0.104206 0.032100 34O 4s 0.101233 0.177042 0.140782 0.329267 0.062324 -0.052185 34O 5s -1.383305 -0.802061 0.750264 1.160944 0.961557 -0.211528 34O 1pz -0.004688 0.006977 -0.035640 -0.033843 0.035838 -0.055325 34O 1px 0.021381 0.030853 -0.005353 0.003537 -0.044771 -0.002898 34O 1py -0.018121 0.022517 0.017065 0.036807 -0.043889 -0.031533 34O 2pz -0.025292 0.011143 -0.002560 -0.026985 0.024411 0.020839 34O 2px -0.038582 -0.013586 0.166107 0.273651 0.068337 -0.022371 34O 2py 0.013973 0.064919 -0.045035 -0.067645 -0.030702 -0.008181 34O 3pz -0.203387 -0.051783 -0.022749 -0.026416 0.178633 -0.150209 34O 3px -1.071246 -0.337636 0.371370 0.591481 1.144494 -0.397870 34O 3py 0.576163 0.035319 -0.040350 -0.019567 -0.639313 0.437886 34O 1dz2 -0.001263 0.000092 0.000062 0.002196 0.000963 -0.002083 34O 1dxz 0.005123 -0.003481 0.001657 0.001637 -0.005000 -0.000095 34O 1dyz -0.002063 0.002086 -0.001402 -0.001941 0.001081 0.000350 34O 1dx2y2 0.000190 -0.001522 -0.002029 -0.002489 -0.000266 -0.002197 34O 1dxy -0.004174 -0.002345 0.000490 0.000678 0.004147 -0.002019 34O 2dz2 0.091285 -0.063006 -0.123297 0.111201 0.028344 -0.243118 34O 2dxz 0.062416 -0.050193 0.001733 0.020168 -0.094956 -0.072116 34O 2dyz -0.083987 0.004970 0.089491 -0.045379 -0.049049 0.115430 34O 2dx2y2 -0.077848 -0.034267 0.018411 0.147985 0.073085 -0.205006 34O 2dxy 0.005783 -0.029918 0.052608 -0.065895 -0.107419 0.050623 34O 1f0 -0.000588 -0.002038 0.000125 0.000120 0.000684 -0.000941 34O 1f+1 0.004844 0.002410 -0.002884 -0.003702 -0.005466 0.001893 34O 1f-1 0.000179 -0.001977 0.000115 0.002952 -0.000124 -0.001184 34O 1f+2 0.001970 0.002769 -0.002154 -0.001538 0.002142 0.000823 34O 1f-2 -0.002374 -0.002572 -0.000039 0.000535 0.001179 -0.001449 34O 1f+3 0.006413 0.001049 -0.001776 -0.004425 -0.010956 0.005321 34O 1f-3 -0.002160 -0.005704 0.000293 0.004184 0.005116 -0.002749 35O 1s 0.002451 -0.000551 -0.002848 0.003349 -0.007839 -0.003266 35O 2s 0.006323 -0.004963 -0.006299 0.008957 -0.021410 -0.011108 35O 3s -0.007185 0.091590 -0.019018 -0.011139 0.070010 0.080988 35O 4s -0.124906 -0.413071 0.278950 -0.177185 0.146767 -0.202101 35O 5s 0.046488 -0.757293 0.248789 -0.461591 -0.951851 -0.462138 35O 1pz 0.014650 -0.031914 -0.037976 0.015020 -0.043922 -0.001678 35O 1px -0.012474 -0.020257 0.011679 -0.011933 0.049538 0.036956 35O 1py -0.011008 0.008626 -0.034582 0.026075 -0.005522 -0.061495 35O 2pz -0.009544 -0.062437 0.001402 -0.022812 -0.053545 -0.018979 35O 2px -0.108131 -0.231567 0.166213 -0.115376 0.020919 -0.083732 35O 2py -0.064854 -0.114571 0.049879 -0.063493 0.005897 -0.059777 35O 3pz 0.322668 0.086534 0.007394 -0.011798 -0.455157 -0.462424 35O 3px 0.321643 -0.550380 0.159213 -0.294777 -0.896641 -0.496161 35O 3py 0.260872 -0.251266 0.167330 -0.124457 -0.580501 -0.331692 35O 1dz2 -0.000213 -0.002438 0.001733 -0.002461 0.000542 0.002373 35O 1dxz -0.002381 0.002011 0.000671 0.000155 0.005556 0.003333 35O 1dyz -0.000874 0.001308 0.002518 -0.001034 0.001322 0.002249 35O 1dx2y2 -0.000935 0.002127 -0.002464 0.001682 0.001207 -0.002448 35O 1dxy 0.000627 0.001915 -0.000834 0.000234 0.000270 0.002496 35O 2dz2 0.024108 -0.036346 -0.131443 -0.058390 0.085154 0.146161 35O 2dxz -0.030256 -0.087073 -0.009849 0.001536 0.034046 -0.048397 35O 2dyz -0.007542 -0.009092 0.105051 0.114035 -0.058539 -0.129224 35O 2dx2y2 -0.005494 -0.028967 -0.024230 -0.057407 -0.012104 -0.023122 35O 2dxy 0.034455 -0.148451 -0.030607 -0.087009 0.010633 0.028417 35O 1f0 -0.000512 -0.000183 0.000927 -0.001208 0.003559 0.001684 35O 1f+1 0.000042 0.003651 -0.002111 -0.000106 0.005527 0.007070 35O 1f-1 -0.000462 0.004492 -0.001412 -0.000978 0.002370 0.005150 35O 1f+2 0.000165 -0.003808 0.000660 0.001265 -0.002823 -0.002224 35O 1f-2 -0.000610 0.000870 0.001900 0.000524 -0.001436 0.000006 35O 1f+3 0.001006 0.001592 0.000688 -0.000230 0.004171 -0.000246 35O 1f-3 0.000055 0.007317 -0.003677 0.001925 0.003986 0.005648 318 319 320 321 322 323 1.58491 1.58751 1.59029 1.59112 1.59639 1.61072 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000147 -0.000234 0.002344 -0.000369 0.000904 -0.000161 0Cu 2s -0.001096 0.001434 -0.005511 0.000848 -0.000295 -0.000791 0Cu 3s 0.000152 -0.000787 0.022308 -0.003569 0.011672 -0.003509 0Cu 4s 0.012238 -0.017405 0.021838 -0.004851 -0.017318 0.013331 0Cu 5s -0.173099 0.209861 -0.195899 0.057328 0.263250 -0.215545 0Cu 6s -0.247025 0.034333 -0.198173 0.023401 0.467060 0.068876 0Cu 1pz -0.015836 -0.002881 0.011947 0.001648 0.013086 -0.001398 0Cu 1px -0.014222 0.000880 -0.002537 0.003141 0.009599 -0.000654 0Cu 1py 0.027823 0.002242 0.010728 -0.001695 0.005795 -0.001046 0Cu 2pz 0.056594 0.009736 -0.042633 -0.005603 -0.047681 0.005212 0Cu 2px 0.049805 -0.002672 0.008014 -0.010432 -0.032573 0.002781 0Cu 2py -0.100140 -0.007579 -0.037835 0.006503 -0.018752 0.003903 0Cu 3pz -0.070744 -0.006251 0.051750 0.004178 0.065390 -0.008020 0Cu 3px -0.053916 -0.001094 -0.000914 0.005025 0.026785 -0.008804 0Cu 3py 0.129928 0.004973 0.043519 -0.013031 0.007278 -0.006806 0Cu 1dz2 0.005456 0.006897 -0.007574 -0.011998 -0.013974 -0.016034 0Cu 1dxz 0.010195 0.003853 -0.008181 0.000010 -0.019744 -0.002144 0Cu 1dyz -0.019622 0.020174 -0.010915 -0.054486 -0.017938 0.004052 0Cu 1dx2y2 -0.003629 0.000837 0.010694 -0.008237 0.020228 -0.008994 0Cu 1dxy -0.017481 0.006680 0.010645 -0.029177 0.035592 -0.005088 0Cu 2dz2 0.003621 0.001596 -0.000852 -0.001512 -0.011496 -0.011041 0Cu 2dxz 0.009705 0.001931 -0.006721 0.001009 -0.023028 -0.003986 0Cu 2dyz -0.008757 0.004777 -0.004305 -0.013332 -0.008801 -0.013706 0Cu 2dx2y2 -0.003724 -0.000175 0.003701 -0.002677 0.023286 -0.006065 0Cu 2dxy -0.014350 0.001571 -0.000627 -0.005127 0.008869 -0.006198 0Cu 3dz2 -0.020588 0.000004 0.014418 0.004591 0.116538 0.091269 0Cu 3dxz -0.094952 -0.010873 0.059263 0.005274 0.211286 0.026351 0Cu 3dyz 0.122036 -0.032392 0.047325 0.113753 0.102081 0.051095 0Cu 3dx2y2 0.044962 -0.012826 -0.039977 0.018292 -0.227457 0.045265 0Cu 3dxy 0.156432 -0.017626 -0.003603 0.057019 -0.130847 0.038414 0Cu 4pz -0.008551 -0.098694 0.091648 0.065359 0.075108 -0.047183 0Cu 4px -0.054886 0.034870 -0.106748 0.096448 0.092423 0.106699 0Cu 4py 0.092181 0.076037 -0.005650 0.114891 0.051943 0.050226 0Cu 4dz2 0.140548 -0.096876 -0.202348 0.562782 0.207416 -0.031705 0Cu 4dxz -0.245607 0.078124 -0.243407 0.056776 0.407374 0.040771 0Cu 4dyz 0.260564 -0.635704 0.100012 1.587076 0.303135 0.173370 0Cu 4dx2y2 0.054613 -0.326832 0.414111 0.217026 -0.292650 0.385035 0Cu 4dxy 0.342027 -0.313815 0.182450 0.729281 -0.113171 0.205647 0Cu 1f0 0.005869 0.000018 0.000555 -0.000240 -0.000664 -0.000869 0Cu 1f+1 0.000157 0.000079 -0.000471 -0.000216 -0.000263 0.001688 0Cu 1f-1 0.001686 -0.000153 0.003034 -0.000633 0.003128 -0.001313 0Cu 1f+2 0.005078 0.000217 -0.000439 0.000109 -0.001387 -0.001331 0Cu 1f-2 0.001307 0.000123 0.000949 -0.001593 0.000351 0.001501 0Cu 1f+3 -0.001812 0.000200 0.000416 0.000499 0.001220 -0.000410 0Cu 1f-3 -0.000048 -0.000392 -0.000673 0.000661 -0.000313 -0.001480 1Cu 1s -0.000032 0.000430 -0.002374 -0.000132 -0.000978 -0.000175 1Cu 2s 0.000970 -0.000216 0.005597 0.000264 0.000190 -0.000755 1Cu 3s 0.001185 0.005393 -0.022567 -0.001361 -0.012851 -0.003630 1Cu 4s -0.013039 -0.009669 -0.022317 -0.002198 0.020081 0.013257 1Cu 5s 0.181303 0.129972 0.198161 0.031395 -0.302936 -0.217928 1Cu 6s 0.245676 -0.006361 0.193270 0.005708 -0.452282 0.067461 1Cu 1pz -0.016279 -0.001594 0.011548 -0.003540 0.012554 0.001507 1Cu 1px -0.013851 -0.001178 -0.003032 -0.002735 0.009409 0.000777 1Cu 1py 0.027479 -0.002336 0.010771 -0.001328 0.005746 0.000730 1Cu 2pz 0.058018 0.006236 -0.041169 0.012337 -0.045604 -0.005583 1Cu 2px 0.048645 0.004030 0.009689 0.009094 -0.031974 -0.003209 1Cu 2py -0.098894 0.007779 -0.038030 0.004196 -0.018646 -0.002780 1Cu 3pz -0.070847 -0.013448 0.049520 -0.012177 0.060779 0.008327 1Cu 3px -0.054007 -0.002932 -0.002167 -0.004389 0.026933 0.009201 1Cu 3py 0.128115 -0.004290 0.044230 0.000557 0.007895 0.005487 1Cu 1dz2 -0.006877 0.004683 0.006215 -0.012352 0.012815 -0.015647 1Cu 1dxz -0.011102 0.001740 0.008982 -0.000538 0.021265 -0.001658 1Cu 1dyz 0.016251 0.023384 0.006049 -0.055189 0.016440 0.003164 1Cu 1dx2y2 0.003248 0.001701 -0.011320 -0.006523 -0.020553 -0.009130 1Cu 1dxy 0.018662 0.010118 -0.013578 -0.028048 -0.036302 -0.005560 1Cu 2dz2 -0.004063 0.001723 0.000756 -0.001089 0.011304 -0.010965 1Cu 2dxz -0.010131 0.000317 0.006982 0.000173 0.023136 -0.003797 1Cu 2dyz 0.007632 0.006395 0.003165 -0.013340 0.008392 -0.014542 1Cu 2dx2y2 0.003832 -0.000787 -0.004151 -0.001731 -0.023318 -0.006093 1Cu 2dxy 0.014411 0.002749 0.000013 -0.005273 -0.008982 -0.006607 1Cu 3dz2 0.024479 -0.001935 -0.014565 0.001975 -0.113633 0.090748 1Cu 3dxz 0.098581 0.003180 -0.061563 0.011954 -0.212998 0.023946 1Cu 3dyz -0.113514 -0.055336 -0.038183 0.114329 -0.098081 0.059621 1Cu 3dx2y2 -0.045174 -0.008225 0.043096 0.009707 0.226322 0.046228 1Cu 3dxy -0.161734 -0.032176 0.010523 0.057832 0.131530 0.042656 1Cu 4pz -0.036784 0.088176 0.098980 -0.080225 0.118504 0.048965 1Cu 4px -0.041705 -0.013957 -0.111046 -0.085394 0.075120 -0.105427 1Cu 4py 0.106954 -0.066738 -0.016892 -0.125178 0.040358 -0.053425 1Cu 4dz2 -0.100239 -0.181481 0.262038 0.545948 -0.190408 -0.028727 1Cu 4dxz 0.266571 0.002090 0.237347 0.049046 -0.466950 0.043136 1Cu 4dyz -0.154909 -0.684485 0.048888 1.582149 -0.271893 0.185731 1Cu 4dx2y2 -0.051766 -0.214658 -0.396268 0.241075 0.343759 0.376370 1Cu 4dxy -0.343051 -0.302510 -0.106421 0.762796 0.151575 0.213125 1Cu 1f0 0.005751 0.000506 0.000675 0.000010 -0.000527 0.000793 1Cu 1f+1 0.000169 0.000019 -0.000457 0.000303 -0.000234 -0.001672 1Cu 1f-1 0.001555 -0.000457 0.002970 -0.000006 0.002921 0.001267 1Cu 1f+2 0.005056 0.000573 -0.000377 -0.000096 -0.001109 0.001303 1Cu 1f-2 0.001206 -0.000349 0.001069 0.001313 0.000393 -0.001497 1Cu 1f+3 -0.001723 -0.000351 0.000246 -0.000555 0.001116 0.000393 1Cu 1f-3 0.000049 0.000720 -0.000766 -0.000541 -0.000255 0.001449 2C 1s -0.002084 -0.003578 -0.006459 0.019634 -0.005797 0.007884 2C 2s -0.007729 -0.009165 -0.018321 0.058326 -0.015535 0.024684 2C 3s 0.073609 0.155034 0.239963 -0.754947 0.217792 -0.263995 2C 4s -0.179339 -0.398939 -0.667501 1.990962 -0.647161 0.525417 2C 5s -1.057930 3.240971 1.174359 -6.461145 1.413667 -2.806993 2C 1pz -0.053211 0.029042 -0.213376 0.266024 -0.127970 -0.140938 2C 1px -0.064475 0.095245 0.151218 0.126827 -0.251943 -0.137674 2C 1py 0.122492 -0.244086 0.012241 0.020448 -0.034229 0.311229 2C 2pz 0.090322 -0.049169 0.745155 -0.838657 0.447718 0.422753 2C 2px 0.228561 -0.322251 -0.491104 -0.398397 0.923881 0.488354 2C 2py -0.440381 0.895047 0.024540 -0.138203 0.179850 -1.124662 2C 3pz -0.437310 0.834227 -0.084847 -0.806853 0.071390 -0.795590 2C 3px -0.169423 0.341112 0.173483 0.045516 -0.282680 -0.337730 2C 3py 0.190894 0.023501 0.250910 -1.014269 0.237793 0.142170 2C 1dz2 -0.003390 0.008912 0.001488 -0.005062 0.006353 -0.016475 2C 1dxz -0.009315 0.011775 -0.000884 0.007776 -0.017124 -0.021989 2C 1dyz 0.004950 -0.008246 -0.000627 -0.008261 0.010210 0.013654 2C 1dx2y2 0.004148 -0.006422 -0.005050 -0.007231 0.008032 0.007212 2C 1dxy 0.002418 -0.005210 0.015085 -0.002107 -0.013958 0.007720 2C 2dz2 -0.150558 0.238307 0.096316 -0.138526 0.084897 -0.179377 2C 2dxz -0.119993 0.294600 0.090308 -0.038558 0.036671 -0.293376 2C 2dyz 0.123578 -0.150280 0.171161 -0.310796 0.364720 0.264999 2C 2dx2y2 0.044229 -0.153306 -0.168825 0.064760 0.051210 0.195623 2C 2dxy 0.100046 -0.116955 0.265334 -0.058476 -0.019752 0.206190 2C 1f0 0.005990 -0.016439 -0.024265 0.021532 0.001330 -0.004077 2C 1f+1 0.016287 -0.025498 0.014745 0.005960 -0.006676 0.024644 2C 1f-1 -0.004786 -0.015594 -0.026258 0.078244 -0.039479 -0.002927 2C 1f+2 -0.001956 0.028960 0.017503 -0.028458 -0.000061 -0.043348 2C 1f-2 -0.002264 -0.013312 -0.028186 0.069776 -0.037501 -0.003475 2C 1f+3 -0.005491 0.017814 0.010654 -0.036281 0.028122 -0.014086 2C 1f-3 0.012059 -0.034436 -0.021955 0.035367 -0.003263 0.046885 3C 1s 0.011514 0.009761 0.002933 -0.015406 0.000488 -0.007758 3C 2s 0.031975 0.030296 0.007857 -0.044674 0.000393 -0.024553 3C 3s -0.419632 -0.357174 -0.107481 0.603790 -0.039584 0.200960 3C 4s 1.108945 0.923634 0.298316 -1.560348 0.213838 -0.190725 3C 5s -2.299567 -1.685293 -1.388414 6.727514 -1.538053 2.377507 3C 1pz 0.110694 -0.143600 0.013132 -0.177804 0.115997 -0.326879 3C 1px 0.128013 -0.151646 0.294453 -0.080590 -0.055137 -0.135518 3C 1py -0.238369 -0.238569 0.049158 0.156737 0.008650 -0.250701 3C 2pz -0.498466 0.483051 -0.080693 0.700218 -0.372391 1.226155 3C 2px -0.615866 0.538874 -1.019006 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3C 1f+1 0.046939 0.006133 0.009992 -0.057503 0.016258 -0.043709 3C 1f-1 0.018942 0.007327 0.002476 -0.016277 0.006290 0.026141 3C 1f+2 -0.071102 -0.040794 -0.007926 0.070302 -0.005112 -0.018659 3C 1f-2 -0.023634 0.002383 -0.008513 0.034893 -0.004261 0.031488 3C 1f+3 0.041490 0.000105 0.037449 -0.059176 0.003610 -0.015419 3C 1f-3 0.005732 0.013380 0.001523 0.013937 -0.011690 0.017613 4C 1s -0.000436 0.010472 0.013515 -0.031214 0.017606 0.001136 4C 2s -0.001994 0.035130 0.042697 -0.100203 0.055572 0.001775 4C 3s 0.034123 -0.613354 -0.512259 1.460168 -0.588239 0.140851 4C 4s -0.129519 2.157768 1.279989 -4.681569 1.353828 -0.607807 4C 5s 0.706349 -0.258553 -0.744146 -1.004071 -0.772654 0.231714 4C 1pz 0.110782 -0.091894 0.034661 -0.095632 -0.023201 0.010865 4C 1px 0.117378 -0.061215 0.002054 -0.085071 0.097107 0.041889 4C 1py -0.187964 0.216699 -0.065129 0.091698 -0.043552 -0.186789 4C 2pz -0.221372 0.541227 0.357516 -0.798368 0.564825 -0.071799 4C 2px -0.105001 0.104398 0.223582 0.233435 -0.257397 -0.102211 4C 2py 0.207614 0.014551 0.400105 -0.625909 0.308662 0.296582 4C 3pz -0.404668 2.326279 -0.013656 -4.747149 0.476906 -2.115555 4C 3px -0.149976 0.176639 0.365583 -0.740770 -0.734105 -0.341827 4C 3py -0.916812 2.034810 -0.065370 -2.761910 -0.176040 -1.597044 4C 1dz2 -0.010394 0.014072 -0.001098 0.006589 -0.000621 -0.002369 4C 1dxz -0.006035 0.001771 -0.001929 0.009813 -0.002848 0.000620 4C 1dyz 0.004335 -0.002273 0.007283 -0.017639 0.004498 -0.008362 4C 1dx2y2 -0.010426 0.016890 0.002380 -0.007581 -0.000920 0.002653 4C 1dxy 0.001362 0.006802 -0.003709 -0.010055 0.006638 -0.002074 4C 2dz2 -0.074265 -0.186340 -0.182183 0.351458 -0.269163 0.151376 4C 2dxz 0.142578 -0.288275 -0.143172 0.500532 0.058939 0.263960 4C 2dyz 0.075636 -0.012661 -0.091014 0.034970 -0.138697 -0.055863 4C 2dx2y2 -0.078166 0.432847 0.215119 -0.723642 0.212303 -0.302325 4C 2dxy 0.015864 0.206040 0.085991 -0.310237 0.202088 -0.142248 4C 1f0 0.010242 -0.023759 0.001469 0.026699 -0.002452 0.005097 4C 1f+1 0.011678 -0.042141 -0.026551 0.066538 -0.023994 0.009926 4C 1f-1 0.000236 0.000648 0.002607 -0.004823 0.019840 0.002274 4C 1f+2 0.001460 0.022177 0.008010 -0.062822 0.013408 -0.009074 4C 1f-2 -0.011077 0.009027 0.017931 0.000129 -0.003609 -0.001646 4C 1f+3 0.001393 0.000668 0.017277 -0.015414 -0.001050 0.000344 4C 1f-3 -0.013520 -0.016102 -0.018948 0.055486 -0.013192 0.009063 5C 1s -0.023762 -0.010721 -0.005173 0.028823 -0.006624 -0.009958 5C 2s -0.075834 -0.033329 -0.016835 0.093454 -0.020888 -0.030097 5C 3s 1.026085 0.424318 0.227556 -1.426326 0.178199 0.267172 5C 4s -2.968585 -1.255620 -0.605659 4.680786 -0.233308 -0.750024 5C 5s 1.467370 -1.150701 0.982303 0.583935 0.977163 -0.001878 5C 1pz 0.095079 0.211450 -0.050310 0.097881 -0.082441 0.217708 5C 1px -0.054936 0.048299 -0.046226 0.023457 0.052328 0.066899 5C 1py 0.030505 0.148288 -0.046608 0.005060 -0.057106 0.033790 5C 2pz -0.748306 -0.339313 -0.084711 0.398213 0.179914 -0.449889 5C 2px -0.399616 -0.176701 0.075463 0.325922 -0.304036 -0.219503 5C 2py 1.004523 -0.006087 0.241230 -0.863715 -0.033950 0.022048 5C 3pz -0.106540 -0.238833 -0.623584 3.141544 -0.515086 1.444885 5C 3px 0.762483 -0.471492 0.209786 1.874685 -0.863353 0.782105 5C 3py 0.303585 1.461714 0.506966 -4.868030 0.587038 -1.936565 5C 1dz2 0.006002 -0.015362 0.012193 -0.017347 0.007968 0.004971 5C 1dxz -0.002745 -0.005820 -0.001754 -0.005661 0.005544 0.006830 5C 1dyz 0.009401 0.015186 -0.002923 -0.015744 -0.001753 -0.007706 5C 1dx2y2 -0.004762 -0.011783 0.001730 0.006141 0.005408 -0.001401 5C 1dxy 0.000472 -0.001702 0.000514 -0.000590 0.002928 -0.004141 5C 2dz2 0.284447 0.030421 0.088591 -0.431204 -0.005117 -0.086881 5C 2dxz 0.266339 0.110045 0.071518 -0.524845 0.058549 -0.118292 5C 2dyz -0.198951 0.059022 -0.039489 -0.173561 0.038532 -0.064318 5C 2dx2y2 -0.822088 -0.112443 -0.175588 0.813672 0.081156 0.296352 5C 2dxy -0.030975 -0.107663 0.012466 0.314551 -0.072947 0.068516 5C 1f0 0.045467 0.010664 -0.006020 -0.033131 -0.003036 0.003475 5C 1f+1 0.029191 0.026348 0.007691 -0.041923 -0.006181 0.005742 5C 1f-1 -0.005691 -0.009912 0.011508 0.002955 -0.002235 0.000999 5C 1f+2 0.020089 -0.008955 0.016462 -0.008601 0.001867 0.000123 5C 1f-2 -0.022166 -0.012744 -0.015456 0.044833 0.010697 -0.000201 5C 1f+3 0.043480 0.008365 0.001287 -0.054139 0.004582 0.005519 5C 1f-3 -0.037845 -0.009081 -0.012702 0.069930 -0.009516 -0.009127 6C 1s 0.025341 -0.009880 0.007972 0.027063 0.006166 -0.010278 6C 2s 0.081005 -0.030855 0.025870 0.087720 0.019480 -0.031128 6C 3s -1.110642 0.401327 -0.362890 -1.346085 -0.165146 0.280760 6C 4s 3.257421 -1.216680 1.048034 4.434112 0.196891 -0.790140 6C 5s -1.426761 -1.070317 -0.885481 0.775573 -0.919272 0.015693 6C 1pz 0.090425 -0.194841 -0.052149 -0.081526 -0.098982 -0.217780 6C 1px -0.053042 -0.049875 -0.047526 -0.018968 0.048665 -0.064626 6C 1py 0.034320 -0.141662 -0.044177 0.007314 -0.064679 -0.033637 6C 2pz -0.757526 0.307792 -0.132551 -0.373139 0.202275 0.454208 6C 2px -0.466066 0.162259 0.056863 -0.304719 -0.306034 0.230715 6C 2py 1.038185 0.034726 0.317364 0.776428 -0.020556 -0.032652 6C 3pz -0.286572 0.392953 -0.900369 -3.025803 -0.657065 -1.433205 6C 3px 0.592991 0.516024 0.050733 -1.872159 -0.919894 -0.799742 6C 3py 0.627995 -1.598082 0.964916 4.763100 0.743443 1.923148 6C 1dz2 -0.007144 -0.013020 -0.013102 -0.015276 -0.008410 0.005115 6C 1dxz 0.002580 -0.004697 0.001222 -0.004638 -0.006218 0.006761 6C 1dyz -0.009965 0.013729 0.001030 -0.015884 0.001833 -0.007602 6C 1dx2y2 0.005344 -0.011396 -0.000831 0.006208 -0.005973 -0.001614 6C 1dxy -0.000580 -0.001492 -0.000744 -0.000496 -0.003703 -0.004005 6C 2dz2 -0.317820 0.043517 -0.125494 -0.410847 -0.003470 -0.080417 6C 2dxz -0.290133 0.100413 -0.120180 -0.488009 -0.070820 -0.117558 6C 2dyz 0.189315 0.065111 0.019783 -0.181971 -0.033615 -0.072197 6C 2dx2y2 0.879295 -0.098154 0.245572 0.765748 -0.055320 0.278830 6C 2dxy 0.043578 -0.111555 0.018562 0.302306 0.072801 0.081873 6C 1f0 0.046361 -0.011380 -0.002676 0.031490 -0.003703 -0.003900 6C 1f+1 0.032589 -0.021031 0.011802 0.040594 -0.006548 -0.006192 6C 1f-1 -0.006024 0.010718 0.011056 -0.003566 -0.001770 -0.001031 6C 1f+2 0.021280 0.010415 0.016774 0.006649 0.002428 -0.000712 6C 1f-2 -0.024030 0.011266 -0.020024 -0.042726 0.010697 0.000401 6C 1f+3 0.048231 -0.011854 0.005850 0.051487 0.004397 -0.006491 6C 1f-3 -0.041292 0.008463 -0.019133 -0.065269 -0.009791 0.009243 7C 1s -0.000124 0.013416 -0.016163 -0.028193 -0.019310 0.001183 7C 2s 0.000126 0.044490 -0.051251 -0.090580 -0.061055 0.001916 7C 3s 0.001303 -0.730917 0.641824 1.336587 0.669429 0.139336 7C 4s 0.004347 2.447208 -1.701772 -4.344634 -1.627668 -0.602466 7C 5s -0.811725 -0.489763 0.679952 -1.160889 0.741523 0.233479 7C 1pz 0.110615 0.086860 0.041264 0.082090 -0.019958 -0.010525 7C 1px 0.116199 0.071684 0.007727 0.077888 0.099779 -0.045217 7C 1py -0.182301 -0.212757 -0.064440 -0.069245 -0.049773 0.188391 7C 2pz -0.206939 -0.653416 0.431451 0.710335 0.604120 0.069944 7C 2px -0.062483 -0.106585 0.201313 -0.251355 -0.252284 0.104121 7C 2py 0.220371 -0.089667 0.440782 0.518394 0.340814 -0.299527 7C 3pz -0.104384 -2.374318 0.440819 4.673716 0.656490 2.116637 7C 3px -0.089457 -0.369559 0.448660 0.697686 -0.657484 0.364902 7C 3py -0.707071 -2.151859 0.230408 2.762536 -0.072145 1.610609 7C 1dz2 0.010301 0.015413 0.001286 0.006282 0.001764 -0.002723 7C 1dxz 0.006503 0.002048 0.002539 0.009208 0.003916 0.000801 7C 1dyz -0.004957 -0.000714 -0.008633 -0.016131 -0.005550 -0.008316 7C 1dx2y2 0.010984 0.018041 -0.003402 -0.006797 0.000946 0.002560 7C 1dxy -0.002847 0.005262 0.002898 -0.010275 -0.007064 -0.001898 7C 2dz2 0.107228 -0.189182 0.214198 0.308787 0.284421 0.139593 7C 2dxz -0.137265 -0.401485 0.193410 0.452973 -0.037254 0.280591 7C 2dyz -0.074225 -0.039493 0.093774 0.016773 0.132794 -0.053687 7C 2dx2y2 0.041890 0.494642 -0.283471 -0.661638 -0.243284 -0.300484 7C 2dxy -0.051587 0.185422 -0.115431 -0.301506 -0.215776 -0.135741 7C 1f0 0.010521 0.031053 -0.001162 -0.024459 -0.003026 -0.005907 7C 1f+1 0.008976 0.043448 -0.032992 -0.061887 -0.027522 -0.009216 7C 1f-1 -0.000252 -0.005946 0.002883 0.003025 0.019745 -0.002304 7C 1f+2 0.002228 -0.027749 0.013478 0.058707 0.016240 0.009352 7C 1f-2 -0.010875 -0.010539 0.017826 -0.001897 -0.003585 0.002388 7C 1f+3 0.001170 0.002088 0.018309 0.013632 -0.000746 -0.000049 7C 1f-3 -0.015799 0.021165 -0.023777 -0.050205 -0.017093 -0.008876 8C 1s -0.012690 0.009435 -0.004286 -0.014715 -0.000705 -0.007627 8C 2s -0.035455 0.029237 -0.011805 -0.042921 -0.001028 -0.024196 8C 3s 0.464386 -0.344751 0.162102 0.578036 0.041825 0.196184 8C 4s -1.224533 0.890866 -0.442868 -1.487075 -0.193667 -0.178182 8C 5s 2.758791 -1.848834 1.984584 6.401235 1.703444 2.343796 8C 1pz 0.110264 0.140987 0.029712 0.162296 0.129375 0.328827 8C 1px 0.155175 0.109488 0.291039 0.060793 -0.051824 0.124829 8C 1py -0.244270 0.206503 0.031526 -0.151226 0.017209 0.252176 8C 2pz -0.503896 -0.476840 -0.143215 -0.637290 -0.430205 -1.232916 8C 2px -0.708606 -0.402070 -1.010046 -0.254384 0.226334 -0.513337 8C 2py 0.956866 -0.626622 -0.060159 0.490491 -0.049588 -0.715836 8C 3pz -0.327435 0.561648 -0.127875 -0.591670 0.055756 0.313121 8C 3px -0.136623 0.346092 0.194625 -0.505385 -0.162122 0.026272 8C 3py 0.123080 0.125153 0.469740 1.079525 0.439793 0.872875 8C 1dz2 -0.000021 0.008466 0.012270 -0.007025 -0.003204 -0.001802 8C 1dxz -0.003327 0.000583 -0.011269 0.001108 0.013079 0.004488 8C 1dyz -0.009704 0.009592 0.001152 0.001844 0.008792 0.023030 8C 1dx2y2 -0.009030 -0.014606 -0.014225 -0.008805 0.000568 -0.034217 8C 1dxy 0.007194 0.003495 -0.001446 -0.002600 -0.008143 0.000036 8C 2dz2 -0.061483 0.052132 0.153255 -0.034230 -0.059785 0.097776 8C 2dxz 0.197052 -0.014738 -0.132558 0.136665 0.073626 0.126107 8C 2dyz -0.327433 0.271269 0.009771 -0.034206 0.111805 0.393954 8C 2dx2y2 -0.318028 -0.226435 -0.296961 -0.308242 -0.125666 -0.412333 8C 2dxy -0.370895 0.033466 -0.072609 -0.123292 0.040746 0.024911 8C 1f0 -0.011447 0.025477 0.014957 -0.015395 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-0.000422 -0.000700 34O 1dx2y2 0.001066 0.000804 0.000583 0.002612 0.000748 -0.000333 34O 1dxy -0.003526 0.002652 0.001706 -0.003304 0.000674 -0.000888 34O 2dz2 0.185773 0.071998 -0.125876 0.102049 0.131097 0.011471 34O 2dxz -0.118722 0.127665 0.024752 -0.016057 0.062431 0.000275 34O 2dyz -0.030048 -0.030261 0.009362 -0.129087 -0.121624 0.003963 34O 2dx2y2 -0.040276 0.131811 -0.042715 -0.076482 0.077090 0.035355 34O 2dxy 0.124786 0.027002 0.102130 0.126234 0.008044 -0.025197 34O 1f0 -0.004232 0.002506 0.001975 -0.000770 0.001159 0.003969 34O 1f+1 0.008984 -0.002949 0.000689 0.010003 0.003852 -0.001438 34O 1f-1 -0.003226 0.001887 -0.000783 -0.001409 0.000136 0.000593 34O 1f+2 -0.001245 -0.002336 -0.002911 -0.002270 -0.000322 -0.002915 34O 1f-2 -0.004996 0.001918 0.000850 -0.001544 0.000015 0.001067 34O 1f+3 0.009406 -0.002585 0.003830 0.011977 0.003446 -0.004200 34O 1f-3 -0.006668 0.003811 -0.000887 -0.008073 -0.001611 0.002546 35O 1s -0.003001 -0.001736 0.000596 0.003319 -0.000952 -0.002687 35O 2s -0.007699 -0.006437 0.004185 0.010963 -0.000664 -0.006760 35O 3s 0.012713 0.067894 -0.071751 -0.097797 -0.044894 0.002731 35O 4s 0.106805 -0.222788 0.320663 0.284148 0.319671 0.130901 35O 5s -0.104704 -1.538576 0.646416 2.530087 0.261174 0.943351 35O 1pz -0.036096 -0.039686 0.042513 0.040621 0.000374 0.017604 35O 1px 0.014227 0.002562 0.005169 -0.011727 -0.005180 0.015677 35O 1py 0.021191 -0.012714 -0.036802 0.022760 -0.010105 0.025535 35O 2pz -0.007527 -0.082055 0.029613 0.124175 0.016891 0.063278 35O 2px 0.047196 -0.206438 0.196869 0.341907 0.200663 0.090049 35O 2py -0.020442 -0.172495 0.072285 0.191939 0.076352 0.079866 35O 3pz 0.042661 0.138246 0.116948 -0.223271 -0.304753 -0.154387 35O 3px -0.057382 -0.717046 0.378436 1.254498 -0.019697 0.237220 35O 3py 0.062605 -0.111580 0.414607 0.392026 -0.105522 0.070643 35O 1dz2 -0.001341 -0.001276 0.000090 0.000462 -0.001568 -0.000385 35O 1dxz -0.001173 0.000585 -0.002353 -0.001950 0.000974 -0.001934 35O 1dyz 0.000788 0.002155 -0.002818 -0.000142 0.000408 -0.002059 35O 1dx2y2 -0.003715 -0.002540 0.000784 -0.002501 -0.000326 0.002227 35O 1dxy 0.000953 0.003882 0.000114 -0.001292 0.000785 -0.002438 35O 2dz2 -0.211086 -0.062847 0.108809 -0.163342 -0.084966 -0.010823 35O 2dxz -0.084951 -0.160299 0.062656 0.067031 0.040416 0.008973 35O 2dyz 0.096653 0.066303 -0.094719 -0.004394 0.047557 -0.005065 35O 2dx2y2 -0.158080 -0.170321 0.055093 -0.052310 -0.099446 0.033150 35O 2dxy 0.032701 -0.000897 0.158114 0.069756 -0.008983 0.030602 35O 1f0 0.000498 0.001727 -0.002781 -0.003087 -0.001153 0.000363 35O 1f+1 0.000028 0.004985 -0.004379 -0.007032 -0.002578 0.000029 35O 1f-1 0.001130 0.004279 -0.002985 -0.004975 -0.004407 0.000823 35O 1f+2 0.001494 -0.000467 0.004153 0.003970 0.002267 0.001290 35O 1f-2 0.000591 0.000310 -0.000332 0.002476 0.000682 -0.000311 35O 1f+3 -0.002410 -0.002120 -0.005241 -0.003210 -0.001580 0.003723 35O 1f-3 0.000953 0.007026 -0.006942 -0.009481 -0.002789 -0.001402 324 325 326 327 328 329 1.62017 1.63265 1.63837 1.64652 1.64774 1.65987 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000722 -0.000342 0.001775 -0.000387 -0.000847 -0.000575 0Cu 2s -0.007383 0.000986 0.001657 0.000959 0.001185 0.001201 0Cu 3s -0.002756 -0.002960 0.026601 -0.003613 -0.009420 -0.005739 0Cu 4s 0.077097 -0.006311 -0.066595 -0.004817 0.003023 -0.003814 0Cu 5s -1.195203 0.084227 1.058097 0.031587 -0.043752 0.028295 0Cu 6s 0.354810 0.019219 -0.255674 -0.057409 -0.063871 -0.066527 0Cu 1pz 0.002761 -0.002585 0.000748 -0.006076 0.011179 0.005749 0Cu 1px -0.010853 0.000384 -0.000913 0.001431 0.003058 0.001749 0Cu 1py -0.002719 -0.000105 0.003910 -0.012186 -0.002050 -0.003750 0Cu 2pz -0.009445 0.009099 -0.002552 0.020617 -0.043948 -0.023274 0Cu 2px 0.038393 -0.001381 0.000658 -0.006139 -0.011916 -0.007423 0Cu 2py 0.009647 0.000632 -0.014837 0.047754 0.004840 0.014306 0Cu 3pz 0.009242 -0.009648 0.002615 -0.015514 0.089375 0.053935 0Cu 3px -0.050320 0.001609 0.026331 0.016490 0.022833 0.020103 0Cu 3py -0.012231 -0.003263 0.027820 -0.096023 0.016455 -0.025817 0Cu 1dz2 0.000506 -0.052163 -0.009668 0.007382 0.000481 0.009732 0Cu 1dxz -0.004779 -0.023981 -0.005368 0.005131 0.007214 -0.014488 0Cu 1dyz -0.002995 0.019896 0.002641 -0.004618 0.002902 0.004147 0Cu 1dx2y2 0.002151 -0.035978 0.012949 0.004887 -0.007067 -0.011726 0Cu 1dxy 0.007840 -0.011925 -0.005925 -0.001884 -0.012369 -0.001015 0Cu 2dz2 -0.005207 -0.024865 0.001298 0.005149 0.007007 0.005272 0Cu 2dxz -0.007125 -0.009940 0.000299 -0.002149 -0.006263 -0.002980 0Cu 2dyz -0.000378 0.003041 0.000108 -0.009851 -0.001107 0.011136 0Cu 2dx2y2 0.011067 -0.018193 -0.001718 -0.004506 -0.006339 -0.003774 0Cu 2dxy 0.003849 -0.004048 0.000130 0.008585 -0.011395 0.004665 0Cu 3dz2 0.047381 0.258645 0.008098 -0.034193 -0.046731 -0.092817 0Cu 3dxz 0.073396 0.102222 0.005873 -0.004873 0.027274 0.071631 0Cu 3dyz 0.018380 -0.036783 -0.011286 0.089311 0.014825 -0.127087 0Cu 3dx2y2 -0.103196 0.184493 -0.000956 0.023522 0.064805 0.049660 0Cu 3dxy -0.053135 0.054391 0.025719 -0.055205 0.105506 -0.052475 0Cu 4pz -0.076184 -0.019473 0.016360 -0.064990 -0.318541 -0.134682 0Cu 4px 0.471095 -0.004998 -0.571538 -0.044909 -0.053704 -0.044948 0Cu 4py 0.015738 0.036611 -0.091681 0.326255 -0.126852 0.091220 0Cu 4dz2 -0.590233 0.179268 0.625070 0.010748 0.275869 -0.200863 0Cu 4dxz -0.731568 0.136801 0.780579 0.287863 -0.379012 -0.104186 0Cu 4dyz -0.097398 0.079449 0.084340 0.199277 0.200045 -1.392398 0Cu 4dx2y2 1.177603 -0.011459 -1.489569 -0.184335 -0.028153 -0.344114 0Cu 4dxy 0.186610 0.112793 -0.350453 0.435983 0.246731 -0.370396 0Cu 1f0 0.002375 -0.001235 -0.000058 -0.002942 -0.001837 -0.002285 0Cu 1f+1 -0.001550 0.001207 0.000037 -0.000277 -0.000297 -0.001016 0Cu 1f-1 -0.000251 0.000416 0.001040 -0.004315 0.004975 -0.000405 0Cu 1f+2 -0.001824 0.000794 -0.000708 -0.002430 -0.003999 -0.000816 0Cu 1f-2 -0.000726 -0.001621 0.000121 -0.003637 0.000681 -0.000073 0Cu 1f+3 -0.003234 -0.001413 0.000500 0.001592 0.001896 0.000175 0Cu 1f-3 -0.001359 -0.000017 -0.000353 0.000613 -0.000099 -0.000593 1Cu 1s 0.000778 0.000410 0.001845 0.000366 0.000723 0.000666 1Cu 2s -0.007489 -0.000749 0.001463 -0.000974 -0.001327 -0.001438 1Cu 3s -0.002183 0.004272 0.027218 0.003300 0.007513 0.006559 1Cu 4s 0.077177 0.001561 -0.065548 0.005571 0.002045 0.004833 1Cu 5s -1.191322 -0.010391 1.048253 -0.043231 -0.037025 -0.041810 1Cu 6s 0.368575 -0.038819 -0.255804 0.058729 0.082811 0.066363 1Cu 1pz -0.003346 -0.002458 0.000727 -0.006128 0.011518 0.005595 1Cu 1px 0.010516 0.000186 0.001491 0.001449 0.003195 0.002527 1Cu 1py 0.003068 -0.000296 -0.004315 -0.012181 -0.001699 -0.003870 1Cu 2pz 0.011578 0.008620 -0.003022 0.020731 -0.045250 -0.022824 1Cu 2px -0.037200 -0.000583 -0.002781 -0.006253 -0.012596 -0.009990 1Cu 2py -0.010914 0.001351 0.016158 0.047736 0.003496 0.014770 1Cu 3pz -0.012174 -0.008763 0.006759 -0.014881 0.092012 0.054237 1Cu 3px 0.048896 -0.000474 -0.023186 0.017178 0.025715 0.021401 1Cu 3py 0.013940 -0.004571 -0.028264 -0.095994 0.019069 -0.026688 1Cu 1dz2 0.001433 0.051882 -0.011950 -0.007385 0.000126 -0.010987 1Cu 1dxz -0.005275 0.023819 -0.006252 -0.004744 -0.006507 0.014056 1Cu 1dyz -0.003567 -0.017459 0.004059 0.004540 -0.003094 -0.003485 1Cu 1dx2y2 0.003668 0.036507 0.011712 -0.004769 0.006174 0.012800 1Cu 1dxy 0.009207 0.012248 -0.006016 0.001848 0.013638 0.001191 1Cu 2dz2 -0.004790 0.025164 -0.000006 -0.005282 -0.007291 -0.005618 1Cu 2dxz -0.007606 0.010119 0.000925 0.002247 0.006332 0.002365 1Cu 2dyz -0.000339 -0.002177 0.001068 0.009735 0.001067 -0.010825 1Cu 2dx2y2 0.011987 0.017819 -0.002502 0.004645 0.006679 0.004505 1Cu 2dxy 0.004305 0.004232 0.000724 -0.008714 0.011506 -0.004281 1Cu 3dz2 0.042897 -0.258712 0.019604 0.034915 0.047986 0.098474 1Cu 3dxz 0.077868 -0.104297 0.003075 0.002882 -0.029764 -0.067408 1Cu 3dyz 0.017438 0.030128 -0.021325 -0.089393 -0.013850 0.123518 1Cu 3dx2y2 -0.113108 -0.181658 0.006386 -0.025254 -0.066404 -0.055426 1Cu 3dxy -0.059719 -0.053609 0.021783 0.055482 -0.110763 0.050253 1Cu 4pz 0.073318 -0.025932 -0.030498 -0.074684 -0.329537 -0.134998 1Cu 4px -0.469718 0.029356 0.568097 -0.054945 -0.099256 -0.029979 1Cu 4py -0.012587 0.041547 0.083426 0.324925 -0.133428 0.090783 1Cu 4dz2 -0.597642 -0.163930 0.603428 -0.005736 -0.318319 0.193855 1Cu 4dxz -0.726289 -0.077366 0.780327 -0.301662 0.313340 0.093341 1Cu 4dyz -0.091693 -0.145484 0.032801 -0.178142 -0.193504 1.413502 1Cu 4dx2y2 1.183554 -0.086631 -1.473116 0.205873 0.146689 0.332406 1Cu 4dxy 0.180822 -0.159602 -0.368631 -0.420421 -0.231957 0.375999 1Cu 1f0 -0.002327 -0.001189 -0.000084 -0.002992 -0.001904 -0.002429 1Cu 1f+1 0.001561 0.001196 -0.000099 -0.000288 -0.000290 -0.000941 1Cu 1f-1 0.000204 0.000366 -0.000641 -0.004251 0.005161 -0.000440 1Cu 1f+2 0.001975 0.000715 0.000286 -0.002502 -0.004136 -0.000691 1Cu 1f-2 0.000718 -0.001583 -0.000082 -0.003661 0.000709 0.000010 1Cu 1f+3 0.003127 -0.001493 -0.000211 0.001634 0.001999 0.000312 1Cu 1f-3 0.001369 -0.000069 0.000368 0.000628 -0.000110 -0.000539 2C 1s -0.007787 -0.000245 -0.012405 0.002597 0.020596 0.004453 2C 2s -0.025141 -0.000808 -0.037639 0.008663 0.064128 0.014267 2C 3s 0.087080 0.007583 0.568729 -0.116669 -0.690395 -0.120591 2C 4s 0.340893 -0.011228 -1.853505 0.325163 1.657211 0.219422 2C 5s 0.130189 0.110129 3.529949 -0.559617 -4.167434 -0.615300 2C 1pz 0.214512 0.122892 -0.079889 0.015374 -0.144681 -0.066540 2C 1px 0.143847 -0.257771 0.037059 -0.025455 -0.163037 -0.040630 2C 1py -0.201622 -0.077222 -0.181954 0.173486 0.276153 0.096337 2C 2pz -0.432690 -0.442997 -0.006621 0.047522 0.504547 0.230673 2C 2px -0.447226 0.965716 -0.180136 0.131883 0.585155 0.096279 2C 2py 0.909060 0.285727 0.509416 -0.586172 -1.007284 -0.357880 2C 3pz 0.288766 0.136043 0.550265 -0.169802 -0.951816 -0.165715 2C 3px 0.238110 -0.246391 0.195937 -0.050841 -0.356494 -0.229307 2C 3py -0.486418 -0.061650 0.236344 0.172198 0.015831 0.128325 2C 1dz2 0.021912 0.001778 0.010234 -0.014164 -0.023984 -0.008323 2C 1dxz 0.024024 -0.003372 0.011554 -0.010930 -0.027056 -0.012002 2C 1dyz -0.026804 0.009013 -0.005722 -0.000173 0.030660 0.006617 2C 1dx2y2 -0.006237 0.015206 -0.000133 0.001313 0.011209 0.005986 2C 1dxy -0.014535 -0.034501 0.000009 0.005575 0.015104 0.007481 2C 2dz2 0.102838 0.002208 0.097709 -0.105553 -0.109717 0.015474 2C 2dxz 0.202818 -0.015988 0.158273 -0.099659 -0.249777 -0.141511 2C 2dyz -0.220985 0.083424 -0.020946 -0.002771 0.299414 0.109912 2C 2dx2y2 -0.146497 0.173583 -0.128985 0.108880 0.191936 0.055144 2C 2dxy -0.156094 -0.358759 -0.045401 0.111042 0.178633 0.006942 2C 1f0 0.027340 0.036251 -0.010224 -0.010134 -0.004558 -0.005103 2C 1f+1 -0.005685 -0.030090 -0.010446 0.007567 0.022000 0.005637 2C 1f-1 0.049604 -0.013048 -0.060291 0.011240 0.010813 -0.009853 2C 1f+2 0.024313 -0.016551 0.047362 -0.021653 -0.060627 -0.011879 2C 1f-2 0.034780 0.007637 -0.039562 0.004763 0.008497 -0.010111 2C 1f+3 -0.003750 0.021042 0.027245 -0.008753 -0.018560 -0.007584 2C 1f-3 -0.024052 0.007199 -0.046893 0.022650 0.062760 0.011849 3C 1s -0.005494 0.002579 -0.012434 0.019252 -0.002754 0.005871 3C 2s -0.017793 0.008043 -0.038013 0.060070 -0.009034 0.018232 3C 3s 0.009870 -0.078377 0.565405 -0.640198 0.101217 -0.164316 3C 4s 0.500750 0.145721 -1.801567 1.509395 -0.255023 0.331555 3C 5s -0.414561 -0.447953 3.559841 -3.799868 0.593366 -0.916139 3C 1pz -0.115088 -0.091688 -0.213973 0.273483 -0.173492 0.047321 3C 1px -0.087705 0.270343 -0.077254 0.097185 -0.061918 0.005077 3C 1py -0.217120 0.039831 0.027078 0.198569 -0.021426 0.069357 3C 2pz 0.587808 0.316018 0.633299 -1.000631 0.600605 -0.200194 3C 2px 0.407333 -1.016713 0.214605 -0.380677 0.176974 0.003738 3C 2py 0.446261 -0.134361 0.167544 -0.688594 0.153268 -0.182125 3C 3pz -0.367681 -0.121816 0.145525 0.084138 -0.197516 -0.016559 3C 3px -0.262054 0.246764 0.192085 -0.091071 -0.084039 0.122326 3C 3py -0.189174 0.140412 -0.620370 0.942066 -0.236393 0.252506 3C 1dz2 -0.001203 -0.020451 -0.002737 0.002182 -0.005062 -0.000767 3C 1dxz 0.000223 0.029031 0.000361 -0.006302 0.006391 -0.001699 3C 1dyz 0.027263 0.002941 0.006523 -0.033977 0.006435 -0.010186 3C 1dx2y2 -0.024416 0.015004 -0.017808 0.035467 -0.017483 0.011650 3C 1dxy -0.001257 0.002971 0.004180 -0.002619 -0.005832 -0.003616 3C 2dz2 0.091646 -0.251576 0.038135 -0.081170 0.048936 -0.054337 3C 2dxz 0.021807 0.276732 0.127698 -0.139897 0.082003 0.030138 3C 2dyz 0.180718 0.042146 0.105875 -0.355191 0.066921 -0.061752 3C 2dx2y2 -0.201222 0.143817 -0.218799 0.282199 -0.185141 0.076718 3C 2dxy 0.028322 0.047821 -0.031885 -0.036842 0.002013 -0.088137 3C 1f0 -0.037852 0.024870 0.012107 0.021277 -0.006440 0.007168 3C 1f+1 -0.009274 -0.013913 -0.054819 0.059264 -0.023670 0.014232 3C 1f-1 0.031208 -0.012689 0.006425 -0.025251 0.013158 -0.006732 3C 1f+2 -0.044585 -0.002902 0.055211 -0.013370 0.003158 0.008170 3C 1f-2 0.001765 0.007762 0.046164 -0.043425 0.017238 -0.007321 3C 1f+3 0.015115 0.045121 -0.046909 0.029651 -0.007640 0.002484 3C 1f-3 -0.001287 0.013157 0.006985 -0.017335 0.002046 0.000238 4C 1s -0.025462 -0.000758 0.025262 -0.002829 -0.006846 0.003444 4C 2s -0.080320 -0.001903 0.082889 -0.007989 -0.025739 0.010803 4C 3s 1.067264 -0.021240 -1.296341 0.053050 0.529311 -0.227406 4C 4s -3.391162 0.248304 4.441607 0.334947 -2.184314 0.991814 4C 5s 0.036996 0.086464 -2.041419 0.395833 1.926813 0.721135 4C 1pz 0.017801 0.003632 0.069483 0.061229 -0.002354 0.053526 4C 1px -0.002623 0.033891 -0.008848 0.064831 0.027189 0.054204 4C 1py 0.132280 -0.011008 0.012781 -0.207779 -0.211697 -0.118674 4C 2pz -0.331416 -0.011923 0.334002 -0.149149 -0.116321 0.258797 4C 2px -0.215699 -0.001419 0.530737 -0.020584 -0.007997 -0.409564 4C 2py -0.648149 0.037123 0.365650 0.393185 0.401450 0.303666 4C 3pz 0.194984 0.261289 1.327813 -0.129985 -2.042413 -0.335662 4C 3px -0.073542 -0.312637 0.310885 -0.260454 -0.471665 0.577234 4C 3py 0.300363 0.029312 0.725748 -0.113523 -1.398673 -0.050306 4C 1dz2 -0.022665 -0.006255 -0.012985 -0.004955 0.023626 -0.003584 4C 1dxz -0.005475 0.003114 -0.017118 -0.006561 0.023033 -0.001345 4C 1dyz 0.009383 0.002054 0.010452 -0.011070 -0.012640 -0.004705 4C 1dx2y2 -0.018960 0.005884 0.000321 0.015214 -0.009200 0.001752 4C 1dxy -0.009126 -0.003194 0.011711 0.002986 -0.012039 0.005142 4C 2dz2 -0.040153 -0.027828 -0.234234 0.007924 0.135286 0.108186 4C 2dxz 0.009148 0.032773 -0.159748 0.151021 0.242533 -0.305318 4C 2dyz -0.077445 -0.077846 0.155796 -0.000923 -0.102135 -0.009864 4C 2dx2y2 -0.216148 -0.107919 0.392101 -0.051553 -0.228441 0.075862 4C 2dxy -0.174495 0.320739 0.339427 -0.020065 -0.103491 -0.117608 4C 1f0 0.029722 -0.006042 -0.015323 -0.003751 0.001105 -0.011897 4C 1f+1 0.054967 0.002450 -0.050860 -0.007357 0.011232 -0.016706 4C 1f-1 -0.001818 0.005096 -0.006918 -0.019776 0.024739 0.006813 4C 1f+2 -0.021970 0.005830 0.039560 0.002167 -0.029549 0.020789 4C 1f-2 -0.009662 -0.017310 0.005714 0.000372 0.011676 0.001481 4C 1f+3 0.000183 -0.020255 0.003986 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0.026982 0.017323 -0.010867 5C 1f-3 -0.054286 0.002440 0.046365 -0.006276 -0.016529 0.008412 6C 1s -0.024675 0.001049 0.024225 0.004456 -0.002429 -0.001789 6C 2s -0.078147 0.003811 0.079721 0.018029 -0.006801 -0.004745 6C 3s 1.072363 -0.081459 -1.291452 -0.453266 -0.011932 0.094418 6C 4s -3.457144 0.320131 4.519055 2.004692 0.657400 -0.272914 6C 5s 0.076725 -0.323091 -2.037737 -1.645853 0.758938 -0.725721 6C 1pz -0.074212 -0.027568 0.000811 -0.231269 0.225611 0.037633 6C 1px -0.005401 -0.036826 -0.046632 -0.057945 0.044771 -0.017887 6C 1py 0.033037 -0.005107 0.059041 -0.022308 0.089062 0.022750 6C 2pz 0.546908 0.031150 -0.404640 0.453848 -0.442500 -0.083709 6C 2px -0.099990 0.027357 0.283368 -0.055913 -0.174977 0.522755 6C 2py -0.434385 0.069270 0.558947 0.121581 -0.078497 -0.091489 6C 3pz 0.084762 -0.106958 -0.741302 -1.177576 0.076823 0.051738 6C 3px -0.168790 0.237536 -0.208525 -0.694450 0.321598 -0.709744 6C 3py -0.287928 0.124035 1.501995 1.923878 -0.252503 0.147486 6C 1dz2 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-0.069721 0.125679 -0.044038 0.028381 30O 2dxy 0.133804 -0.142272 -0.178403 0.106600 -0.008786 0.020991 30O 1f0 0.005588 0.002854 -0.007149 0.001461 0.001987 0.002396 30O 1f+1 0.001037 0.002420 -0.003641 0.002453 -0.003544 -0.001405 30O 1f-1 -0.000528 -0.004930 0.001031 0.002135 -0.000669 0.000012 30O 1f+2 -0.002795 -0.001569 0.004236 -0.000703 -0.000434 -0.000429 30O 1f-2 -0.009784 -0.000657 0.011478 -0.001595 -0.001003 -0.001978 30O 1f+3 0.005257 -0.000012 -0.005225 -0.000854 -0.000064 -0.001126 30O 1f-3 -0.010393 0.003110 0.009440 0.000622 -0.003178 -0.000291 31O 1s 0.002682 -0.001113 -0.000353 0.002914 -0.001995 -0.000118 31O 2s 0.008960 -0.002898 -0.003554 0.008370 -0.004784 -0.000012 31O 3s -0.079439 0.006101 0.085932 -0.020247 0.002785 0.001696 31O 4s 0.173418 0.055610 -0.295996 -0.042486 0.148960 -0.022029 31O 5s 1.878597 -0.196974 -2.549421 -0.827306 -0.401330 -0.542301 31O 1pz -0.032597 -0.024784 -0.000454 -0.000607 0.007415 0.002100 31O 1px -0.007019 -0.023856 0.014327 -0.019078 -0.009542 0.013319 31O 1py 0.025357 -0.001929 0.004425 0.033045 -0.020236 0.004334 31O 2pz 0.143668 0.002451 -0.201797 -0.083407 0.020321 -0.073701 31O 2px -0.224515 -0.027329 0.270691 0.015580 -0.025393 0.090831 31O 2py -0.133925 0.001678 0.261614 0.124197 -0.001429 0.098421 31O 3pz 0.495831 -0.317316 -0.535802 -0.211546 -0.232042 0.224362 31O 3px -0.562231 0.053247 0.831785 0.521891 0.351984 0.040325 31O 3py -0.576020 0.023131 0.485001 0.022526 0.346046 -0.435765 31O 1dz2 -0.000193 0.002588 -0.001301 0.000635 -0.001643 -0.000151 31O 1dxz 0.001960 -0.000550 -0.001402 -0.001618 -0.000936 -0.000450 31O 1dyz -0.000068 -0.001983 -0.004804 -0.003855 0.000008 -0.000224 31O 1dx2y2 -0.002409 -0.000536 -0.002458 -0.002461 0.000756 0.000741 31O 1dxy -0.000287 -0.000700 0.002164 0.001550 0.003343 0.000997 31O 2dz2 -0.112797 -0.028557 -0.085755 -0.133976 0.080380 -0.030711 31O 2dxz -0.094680 0.232477 0.118948 -0.051806 0.083632 0.035683 31O 2dyz -0.008559 -0.040065 0.093820 -0.038260 -0.086926 -0.032986 31O 2dx2y2 -0.065955 0.037806 -0.069994 -0.124635 0.048727 -0.026429 31O 2dxy 0.139073 0.135486 -0.183910 -0.105698 0.024291 -0.022666 31O 1f0 -0.005538 0.003208 0.007130 0.001544 0.001419 0.002393 31O 1f+1 -0.000926 0.002502 0.003254 0.002435 -0.003796 -0.001517 31O 1f-1 0.000355 -0.005017 -0.000789 0.002180 -0.000632 -0.000106 31O 1f+2 0.002655 -0.001762 -0.004054 -0.000664 -0.000104 -0.000472 31O 1f-2 0.009735 -0.001131 -0.011372 -0.001649 -0.000123 -0.001976 31O 1f+3 -0.005169 0.000123 0.005191 -0.000862 -0.000477 -0.001139 31O 1f-3 0.010397 0.002633 -0.009668 0.000621 -0.002400 -0.000341 32O 1s 0.003173 0.000791 -0.004732 0.000933 0.001540 -0.000297 32O 2s 0.008813 0.002673 -0.016925 0.003235 0.004118 -0.001419 32O 3s -0.024839 -0.021613 0.144273 -0.025278 -0.010787 0.018614 32O 4s -0.036182 0.041277 -0.357622 0.057319 -0.054662 -0.057644 32O 5s -0.331290 0.082540 0.180338 -0.033348 0.233701 -0.070939 32O 1pz 0.017700 0.004032 -0.008077 0.035691 0.029938 -0.124732 32O 1px -0.032113 0.006817 0.029513 0.024261 0.013511 -0.039018 32O 1py 0.002589 0.005080 0.048840 0.001852 0.010540 0.014855 32O 2pz -0.021725 -0.011541 -0.035487 -0.115966 -0.111772 0.467255 32O 2px -0.035570 -0.029329 0.102831 -0.065744 -0.061781 0.177924 32O 2py -0.019534 0.027266 -0.110891 0.032935 0.010024 -0.025453 32O 3pz 0.054809 -0.046445 -0.302736 -0.294345 0.001027 1.005349 32O 3px -0.045091 0.003370 0.393410 -0.104190 0.016415 0.448106 32O 3py 0.158838 0.008450 -0.361900 -0.099086 0.039250 -0.107908 32O 1dz2 -0.000945 0.001098 0.000542 0.000702 0.000325 -0.004837 32O 1dxz -0.001669 -0.000041 -0.000461 -0.002556 -0.000508 0.004969 32O 1dyz 0.000102 -0.000523 0.000365 0.001066 0.001253 -0.002003 32O 1dx2y2 0.003534 0.001177 -0.001005 -0.000270 0.000372 0.003010 32O 1dxy 0.001080 0.000143 -0.002288 0.000019 0.000728 -0.001233 32O 2dz2 0.047121 0.025168 -0.272042 -0.048057 -0.030883 0.299801 32O 2dxz 0.017330 0.012696 -0.184933 0.106975 0.121036 -0.456629 32O 2dyz 0.003535 -0.002243 -0.108497 -0.144865 -0.083826 0.596578 32O 2dx2y2 0.138196 0.013556 -0.010695 0.062634 0.081110 -0.160084 32O 2dxy -0.094818 -0.047407 0.275879 -0.127865 -0.120377 0.246973 32O 1f0 -0.002357 0.002116 -0.009597 0.001796 0.000204 -0.003808 32O 1f+1 0.001534 -0.001825 0.005462 -0.001192 -0.000150 0.002451 32O 1f-1 -0.003007 0.001489 -0.012384 -0.002915 -0.003968 0.016459 32O 1f+2 0.001832 -0.001240 0.008343 0.000543 0.001105 -0.004661 32O 1f-2 0.000034 0.002788 -0.006204 0.008423 0.007236 -0.029157 32O 1f+3 0.000620 0.000120 0.004956 -0.001912 -0.000866 0.003964 32O 1f-3 -0.001298 -0.001462 0.004671 -0.004522 -0.004414 0.014802 33O 1s 0.003216 0.002030 0.000821 0.001777 0.002532 -0.000648 33O 2s 0.009306 0.004734 0.001602 0.003474 0.006975 -0.000125 33O 3s -0.054777 0.004392 0.030254 0.014652 -0.004917 -0.039919 33O 4s 0.036369 -0.162255 -0.138389 -0.205476 -0.115397 0.202813 33O 5s 1.309824 0.028263 -1.671585 0.240614 -1.102920 0.979017 33O 1pz -0.027648 -0.012584 0.003198 -0.023628 -0.022793 -0.006852 33O 1px 0.007579 0.004154 -0.000446 0.013432 -0.014632 -0.025440 33O 1py -0.025497 0.033893 0.003201 -0.008627 -0.005614 -0.021660 33O 2pz 0.108444 -0.047619 -0.220717 -0.023626 -0.187862 0.132351 33O 2px -0.177610 0.070926 0.187312 0.054013 0.112844 -0.181302 33O 2py 0.006627 -0.000339 -0.033623 -0.004836 -0.063671 -0.003015 33O 3pz 0.357735 0.059487 -0.165357 0.283318 -0.015746 -0.016468 33O 3px -0.287705 -0.112408 0.525792 -0.267455 0.545161 -0.094907 33O 3py 0.086027 0.239547 -0.038018 -0.051718 0.097091 -0.015979 33O 1dz2 0.002723 0.000505 0.002052 -0.000882 0.001751 -0.000803 33O 1dxz -0.001585 0.000291 -0.000133 0.001650 -0.003789 0.003019 33O 1dyz 0.000619 -0.001841 0.002110 0.002145 0.002311 -0.000510 33O 1dx2y2 -0.001438 0.000988 -0.000162 -0.000780 0.000390 -0.001470 33O 1dxy -0.000672 0.001385 0.000372 -0.001521 -0.001954 -0.000098 33O 2dz2 0.118059 0.013513 0.087437 0.031763 0.141802 0.061591 33O 2dxz -0.066876 0.150100 0.138570 0.067191 0.091880 -0.075145 33O 2dyz -0.071838 0.024350 0.013128 -0.107265 0.073711 0.025054 33O 2dx2y2 0.049525 0.202415 0.020452 0.049137 0.042779 0.097714 33O 2dxy 0.005032 -0.155294 0.078850 0.008442 0.042052 -0.025726 33O 1f0 -0.004876 0.005629 0.002855 -0.001489 0.001082 -0.002118 33O 1f+1 -0.007899 0.002409 0.006656 -0.000372 0.000958 -0.002840 33O 1f-1 -0.001272 0.000242 0.000639 0.000614 -0.001852 -0.001072 33O 1f+2 0.009207 0.001558 -0.008055 -0.000427 -0.002747 0.005676 33O 1f-2 0.001376 0.001633 0.000255 0.001645 0.002587 0.001342 33O 1f+3 0.002716 0.002908 -0.003337 0.000377 -0.002973 0.002798 33O 1f-3 -0.001304 -0.001746 0.003829 0.003919 0.001309 0.001513 34O 1s 0.003218 0.002720 0.000305 0.003447 -0.000750 -0.000011 34O 2s 0.009417 0.006753 -0.000117 0.008998 -0.001703 0.001803 34O 3s -0.056584 -0.003372 0.040999 -0.001611 0.002549 -0.045629 34O 4s 0.054390 -0.159360 -0.173773 -0.179918 0.071495 0.208125 34O 5s 1.297481 0.088821 -1.675537 -1.081703 -0.585978 0.823519 34O 1pz -0.013854 0.033096 -0.012816 -0.010491 0.014393 -0.007650 34O 1px -0.013437 -0.004385 -0.013103 -0.008553 0.007721 0.029619 34O 1py 0.010380 0.009449 -0.009625 0.020141 -0.020877 0.019932 34O 2pz -0.007732 0.006900 -0.005012 -0.033266 0.010671 -0.023270 34O 2px 0.220876 -0.075441 -0.318057 -0.219494 -0.048028 0.203095 34O 2py -0.021020 0.014294 0.110402 0.114193 0.019828 -0.014768 34O 3pz -0.045665 0.210415 0.178888 0.102307 0.128967 0.009917 34O 3px 0.300944 0.099962 -0.293419 -0.480982 -0.310090 -0.144846 34O 3py -0.056296 0.003891 -0.201361 -0.271042 -0.008840 0.109770 34O 1dz2 -0.000736 -0.000966 -0.000851 -0.002054 -0.001349 0.001582 34O 1dxz 0.001023 -0.002033 -0.000812 0.002771 -0.002460 -0.000714 34O 1dyz 0.000410 0.000833 -0.001286 -0.001250 0.000846 0.000247 34O 1dx2y2 0.000267 -0.000273 -0.001194 0.002924 0.002132 -0.001599 34O 1dxy -0.003339 -0.000370 -0.001792 -0.003361 -0.001691 0.000221 34O 2dz2 -0.116326 -0.230412 -0.026467 -0.072357 0.099291 -0.097759 34O 2dxz -0.045636 0.116718 -0.067647 -0.032163 0.043494 -0.010324 34O 2dyz 0.082289 0.049404 -0.027702 -0.068891 -0.072967 -0.043455 34O 2dx2y2 -0.010159 -0.078362 -0.155231 -0.143638 0.027683 0.057403 34O 2dxy -0.070692 0.147070 -0.005046 -0.053550 -0.033713 -0.079316 34O 1f0 0.000205 -0.000131 0.001116 0.000854 -0.003490 0.000812 34O 1f+1 -0.005659 -0.004080 0.007348 0.005210 -0.000092 -0.003258 34O 1f-1 0.000668 0.002893 -0.001327 -0.000857 0.000574 0.000308 34O 1f+2 -0.001420 -0.000887 0.000115 -0.000978 0.003515 -0.000623 34O 1f-2 0.002873 0.002312 -0.002667 0.001305 0.001326 0.001149 34O 1f+3 -0.008195 0.003129 0.007169 0.002546 0.001577 -0.004232 34O 1f-3 0.006269 -0.002915 -0.004989 -0.000031 -0.000597 0.001421 35O 1s 0.003687 -0.002031 -0.000443 0.001589 0.003435 0.000646 35O 2s 0.011689 -0.005292 -0.004041 0.003490 0.009957 0.002028 35O 3s -0.085106 0.010539 0.092690 0.001666 -0.028137 -0.007992 35O 4s 0.150743 0.080102 -0.346875 -0.132463 -0.047594 -0.042239 35O 5s 1.672872 -0.216360 -2.384875 0.599855 -0.640272 -0.091556 35O 1pz -0.025282 -0.002292 0.001276 -0.023613 -0.035572 0.004453 35O 1px -0.009134 0.021907 -0.018928 -0.009626 0.002840 -0.021075 35O 1py -0.032188 -0.028607 -0.007827 -0.004195 -0.003152 -0.008708 35O 2pz -0.010133 -0.001589 -0.091308 0.024462 -0.092026 -0.016000 35O 2px 0.264902 0.029791 -0.410769 0.041229 -0.075717 -0.091257 35O 2py 0.111413 0.005125 -0.195290 0.015794 -0.080571 -0.049366 35O 3pz 0.193127 -0.035926 0.158746 -0.151016 0.289323 0.398803 35O 3px 0.663488 -0.041099 -0.843275 0.294751 -0.400102 0.523645 35O 3py 0.298993 -0.300817 -0.308232 -0.005840 -0.130206 0.330445 35O 1dz2 0.001172 -0.000063 0.000312 0.001983 -0.000510 0.000364 35O 1dxz 0.002034 -0.000415 0.003473 -0.000159 0.002359 -0.001403 35O 1dyz 0.001223 0.001069 0.002977 0.000722 0.002487 -0.000271 35O 1dx2y2 -0.001993 -0.003135 0.002513 -0.003248 -0.000666 -0.001180 35O 1dxy 0.000378 0.001133 0.002114 -0.000257 0.003261 0.000510 35O 2dz2 0.036547 -0.148952 0.205833 0.097256 0.170200 0.033041 35O 2dxz 0.111553 0.053326 -0.012699 0.008694 0.050048 0.008998 35O 2dyz -0.052242 0.134717 0.012349 -0.137316 0.087407 0.008275 35O 2dx2y2 0.151359 0.041112 -0.036495 0.060631 0.068982 0.005526 35O 2dxy 0.083845 -0.189700 -0.152668 0.037113 0.041005 0.013972 35O 1f0 -0.003499 -0.002898 0.002219 0.000151 -0.001038 -0.000796 35O 1f+1 -0.010264 -0.002440 0.009930 -0.000456 -0.000936 -0.001518 35O 1f-1 -0.003858 -0.001109 0.004230 0.000531 0.000152 0.000138 35O 1f+2 0.003570 -0.003950 -0.003631 -0.001828 0.000966 0.001299 35O 1f-2 0.000908 0.001209 -0.000557 0.000628 -0.000455 -0.000276 35O 1f+3 -0.004506 0.000867 0.001666 -0.004634 -0.001945 -0.000649 35O 1f-3 -0.009829 0.004048 0.013545 -0.000716 0.003041 0.001160 330 331 332 333 334 335 1.66452 1.66525 1.72313 1.75024 1.76215 1.77733 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.002005 -0.000213 0.012582 0.000242 -0.008078 -0.000943 0Cu 2s -0.007453 0.000739 -0.023354 -0.000274 0.022015 0.001432 0Cu 3s 0.014395 -0.001612 0.130486 0.002809 -0.072374 -0.010312 0Cu 4s 0.051760 -0.004433 0.044145 -0.000888 -0.144432 0.001788 0Cu 5s -0.518656 -0.014634 -1.039006 -0.076406 1.999150 0.038529 0Cu 6s -0.122057 0.037424 0.545329 0.050120 -0.342819 -0.059377 0Cu 1pz 0.008484 -0.006789 -0.004444 0.012745 0.006910 0.011537 0Cu 1px -0.026200 0.002505 0.018152 0.005345 -0.022785 0.000168 0Cu 1py 0.000000 0.000558 0.008590 -0.002802 -0.006171 0.001514 0Cu 2pz -0.028170 0.025752 0.014733 -0.050788 -0.023279 -0.047933 0Cu 2px 0.086634 -0.007067 -0.063556 -0.021148 0.076654 -0.002831 0Cu 2py -0.002199 -0.001956 -0.032173 0.012463 0.020652 -0.006246 0Cu 3pz 0.017497 -0.047589 -0.004668 0.119146 0.012997 0.123904 0Cu 3px -0.046689 -0.008846 0.058117 0.047979 -0.041749 0.026092 0Cu 3py 0.024234 0.002548 0.052227 -0.042775 -0.009879 0.015437 0Cu 1dz2 -0.023550 0.003905 -0.040829 0.007912 -0.011732 0.008865 0Cu 1dxz -0.024962 0.020325 -0.060988 -0.012790 -0.016105 -0.001139 0Cu 1dyz 0.002403 0.011615 -0.008853 0.003269 -0.003972 -0.019520 0Cu 1dx2y2 0.038847 0.003255 0.090876 -0.004839 0.025705 -0.012940 0Cu 1dxy 0.005172 0.005192 0.027327 0.003264 0.010279 -0.012435 0Cu 2dz2 -0.012922 0.006043 -0.015341 0.008399 -0.019450 0.004091 0Cu 2dxz -0.020001 0.001761 -0.025514 -0.013129 -0.027082 -0.007942 0Cu 2dyz -0.001567 0.001014 -0.003051 0.000899 -0.005309 -0.015433 0Cu 2dx2y2 0.026032 -0.003270 0.037056 -0.006363 0.040270 -0.007977 0Cu 2dxy 0.009589 -0.000868 0.012198 0.007434 0.016631 -0.006972 0Cu 3dz2 0.120828 -0.033007 0.196383 -0.110052 0.185823 0.001064 0Cu 3dxz 0.160883 -0.066166 0.308869 0.171219 0.252539 0.041904 0Cu 3dyz -0.004616 -0.058866 0.031515 -0.000231 0.049597 0.278690 0Cu 3dx2y2 -0.216828 -0.002652 -0.451760 0.082028 -0.377761 0.108570 0Cu 3dxy -0.043804 -0.016974 -0.153083 -0.075815 -0.165253 0.126308 0Cu 4pz 0.023495 0.113815 -0.166164 -0.780335 0.183322 -0.817610 0Cu 4px -0.354237 0.134768 0.221894 -0.291105 -0.637166 -0.292186 0Cu 4py -0.177768 -0.031599 -0.140901 0.412851 -0.190847 -0.067719 0Cu 4dz2 -0.279374 0.291933 0.098553 0.013932 0.465953 0.297153 0Cu 4dxz -0.283434 0.033688 0.213479 0.215251 0.707450 -0.199475 0Cu 4dyz 0.082737 1.553687 0.001211 0.933550 0.103070 1.041855 0Cu 4dx2y2 0.211021 0.207331 -0.496846 0.256078 -1.194104 0.229476 0Cu 4dxy 0.216957 0.486125 -0.220332 0.255357 -0.495559 0.453141 0Cu 1f0 0.004301 0.000767 0.003397 -0.003509 -0.001659 -0.000219 0Cu 1f+1 -0.002474 0.000886 -0.001100 0.002196 0.001785 0.007016 0Cu 1f-1 0.001067 -0.000344 0.001471 0.003630 0.000571 0.004534 0Cu 1f+2 -0.004832 0.001492 -0.003690 -0.008459 0.002421 -0.008999 0Cu 1f-2 -0.001006 -0.000376 0.000629 -0.003520 0.001753 0.002309 0Cu 1f+3 -0.005357 0.000797 -0.004043 0.005171 0.002769 0.004017 0Cu 1f-3 -0.002839 0.001215 -0.000654 -0.000420 0.002340 -0.000956 1Cu 1s 0.001876 -0.000107 -0.012551 0.000046 0.008171 0.000997 1Cu 2s -0.007195 0.000474 0.023304 -0.000008 -0.022227 -0.001559 1Cu 3s 0.013098 -0.000627 -0.130147 0.000621 0.073273 0.010827 1Cu 4s 0.051115 -0.003132 -0.044139 -0.000046 0.145370 -0.001149 1Cu 5s -0.512486 -0.031690 1.035932 -0.073599 -2.018813 -0.051619 1Cu 6s -0.129243 0.046209 -0.543905 0.049416 0.341868 0.049706 1Cu 1pz -0.008513 0.006721 -0.004028 -0.012965 0.007007 0.011148 1Cu 1px 0.026156 -0.002592 0.018048 -0.004846 -0.022810 0.000132 1Cu 1py 0.000080 -0.000426 0.008473 0.002726 -0.006213 0.001249 1Cu 2pz 0.028369 -0.025398 0.013128 0.051395 -0.023671 -0.046268 1Cu 2px -0.086460 0.007442 -0.063295 0.019343 0.076670 -0.002761 1Cu 2py 0.001862 0.001457 -0.031708 -0.012251 0.020858 -0.004893 1Cu 3pz -0.018680 0.046111 -0.001333 -0.118053 0.014087 0.119100 1Cu 3px 0.046242 0.007874 0.058870 -0.045638 -0.041091 0.026447 1Cu 3py -0.023334 -0.001658 0.051059 0.043152 -0.010736 0.009285 1Cu 1dz2 -0.023028 0.003388 0.040752 0.009339 0.011829 -0.007827 1Cu 1dxz -0.024818 0.019539 0.061690 -0.011256 0.016459 0.001703 1Cu 1dyz 0.002730 0.012113 0.008983 0.003564 0.003845 0.019117 1Cu 1dx2y2 0.037700 0.003230 -0.090957 -0.007170 -0.025802 0.013458 1Cu 1dxy 0.004898 0.004968 -0.027154 0.002410 -0.010302 0.012794 1Cu 2dz2 -0.012554 0.006103 0.015261 0.008789 0.019451 -0.003457 1Cu 2dxz -0.019815 0.001439 0.026144 -0.012212 0.027599 0.007902 1Cu 2dyz -0.001197 0.001546 0.003099 0.001026 0.005255 0.015559 1Cu 2dx2y2 0.025440 -0.003327 -0.037190 -0.007363 -0.040512 0.007982 1Cu 2dxy 0.009706 -0.000765 -0.012510 0.007146 -0.016963 0.005762 1Cu 3dz2 0.115691 -0.033011 -0.194608 -0.117106 -0.186191 -0.009848 1Cu 3dxz 0.160179 -0.062518 -0.315881 0.161346 -0.257645 -0.041457 1Cu 3dyz -0.010476 -0.064454 -0.032577 -0.002076 -0.049991 -0.279928 1Cu 3dx2y2 -0.210835 -0.001433 0.452048 0.095377 0.379548 -0.110666 1Cu 3dxy -0.045207 -0.017739 0.155112 -0.071056 0.167757 -0.116412 1Cu 4pz -0.014148 -0.104970 -0.188057 0.757451 0.172113 -0.788216 1Cu 4px 0.355021 -0.130449 0.212596 0.287729 -0.643013 -0.294703 1Cu 4py 0.169969 0.027621 -0.128719 -0.418453 -0.182180 -0.002287 1Cu 4dz2 -0.285546 0.282941 -0.087951 -0.006964 -0.465652 -0.299656 1Cu 4dxz -0.283315 0.021038 -0.220023 0.195363 -0.717562 0.208089 1Cu 4dyz 0.014038 1.531369 0.012212 0.929185 -0.097662 -1.030092 1Cu 4dx2y2 0.186608 0.204172 0.494112 0.290244 1.202650 -0.221383 1Cu 4dxy 0.198840 0.491047 0.221012 0.262996 0.502463 -0.426821 1Cu 1f0 -0.004215 -0.000687 0.003331 0.003565 -0.001698 -0.000401 1Cu 1f+1 0.002483 -0.000875 -0.001055 -0.002119 0.001770 0.006898 1Cu 1f-1 -0.001048 0.000363 0.001545 -0.003522 0.000600 0.003935 1Cu 1f+2 0.004824 -0.001357 -0.003944 0.008256 0.002318 -0.008856 1Cu 1f-2 0.001049 0.000385 0.000512 0.003470 0.001618 0.001925 1Cu 1f+3 0.005307 -0.000779 -0.003937 -0.005162 0.002833 0.003992 1Cu 1f-3 0.002866 -0.001195 -0.000723 0.000428 0.002329 -0.001001 2C 1s 0.000797 -0.004791 0.003491 -0.000833 0.001553 0.007570 2C 2s 0.001572 -0.013619 0.011444 -0.001194 0.005784 0.025739 2C 3s -0.095599 0.104928 -0.139591 -0.010739 -0.080635 -0.361319 2C 4s 0.418243 -0.085716 0.409903 0.118903 0.242548 1.242843 2C 5s -1.482396 0.841138 -0.544053 0.516870 -0.007825 -0.715388 2C 1pz 0.043246 0.010740 0.002336 -0.002724 -0.015609 -0.014453 2C 1px -0.012846 0.114270 0.006061 -0.066355 0.010188 0.022886 2C 1py 0.143858 -0.193347 0.001955 -0.079087 -0.012763 -0.057536 2C 2pz -0.051718 0.184155 0.051089 0.103959 0.047142 0.309292 2C 2px 0.098685 -0.362709 0.017774 0.313758 0.191768 0.015524 2C 2py -0.460649 0.848828 0.049942 0.397411 0.125991 0.452228 2C 3pz -0.294623 0.189125 -0.075865 0.131879 -0.039507 -0.028921 2C 3px -0.055851 0.231087 -0.009130 -0.009737 0.158878 0.182246 2C 3py -0.086904 -0.301990 -0.038118 -0.057301 0.021719 -0.131432 2C 1dz2 -0.006789 0.011882 0.008184 -0.002438 0.003975 0.006927 2C 1dxz -0.005254 0.005738 -0.019124 0.010566 -0.009221 0.002843 2C 1dyz 0.002704 -0.014962 -0.001148 -0.001639 0.000193 -0.016546 2C 1dx2y2 0.004100 -0.005638 -0.000835 0.009774 0.001883 0.004991 2C 1dxy 0.005341 -0.007921 -0.013668 -0.011006 -0.012467 -0.008213 2C 2dz2 -0.109918 0.218398 0.000589 0.075822 -0.031801 0.110484 2C 2dxz -0.101533 0.227138 0.046484 0.097190 0.139069 0.126078 2C 2dyz -0.015454 0.025348 0.035387 0.135380 0.052588 0.194970 2C 2dx2y2 0.104326 -0.199607 -0.031969 -0.014100 -0.012146 -0.127685 2C 2dxy 0.069586 -0.019759 0.050507 -0.068087 0.096997 0.056586 2C 1f0 -0.000363 0.001135 0.004014 0.013494 0.002172 0.015964 2C 1f+1 0.013476 -0.008489 -0.001234 -0.012335 -0.000175 -0.002393 2C 1f-1 0.019725 0.009339 0.008026 -0.014299 0.003682 0.024101 2C 1f+2 -0.026766 0.025861 -0.004908 0.002237 0.002680 0.009148 2C 1f-2 0.017204 -0.003777 0.001631 0.012131 0.001472 0.015958 2C 1f+3 -0.010082 0.009378 -0.007391 0.026581 0.007104 -0.001184 2C 1f-3 0.028482 -0.031489 -0.000219 -0.005469 0.005853 -0.005910 3C 1s 0.004354 0.003333 -0.003109 0.001839 -0.001289 0.003147 3C 2s 0.012685 0.009615 -0.010517 0.004622 -0.005056 0.009859 3C 3s -0.209920 -0.050611 0.125982 -0.036314 0.075617 -0.155089 3C 4s 0.672941 -0.061759 -0.355703 0.038599 -0.234065 0.599269 3C 5s -2.090256 -0.190033 0.301719 -0.566374 -0.104122 -0.745384 3C 1pz 0.155341 0.130717 0.005516 0.038988 0.017874 -0.018664 3C 1px 0.117340 0.074861 -0.007511 0.032372 0.010802 -0.018685 3C 1py -0.023415 0.059511 -0.011757 -0.024021 -0.012478 -0.072232 3C 2pz -0.543298 -0.595866 -0.076093 -0.223210 -0.175579 0.200242 3C 2px -0.406415 -0.350845 0.051281 -0.086350 0.161296 0.050525 3C 2py -0.023975 0.008286 0.105287 0.181462 0.154403 0.064006 3C 3pz -0.022436 0.296069 0.041560 0.052548 -0.028078 -0.036890 3C 3px -0.003766 0.149614 0.007872 -0.032272 0.140961 -0.225378 3C 3py 0.440940 0.124761 -0.005374 0.102425 0.065763 0.066301 3C 1dz2 0.004427 0.001398 0.009291 -0.003132 0.006655 0.004106 3C 1dxz -0.000381 -0.002401 -0.006799 0.008891 -0.008193 0.007582 3C 1dyz -0.011394 -0.013373 -0.010748 -0.000282 -0.007155 0.012327 3C 1dx2y2 0.016480 0.007291 -0.012011 0.009090 -0.006384 0.006302 3C 1dxy 0.006161 0.001535 0.017064 -0.009420 0.006670 -0.003746 3C 2dz2 -0.060875 -0.013052 -0.010661 -0.014926 -0.021409 0.074121 3C 2dxz -0.068714 -0.091117 0.010495 -0.006367 0.027850 -0.000703 3C 2dyz -0.036995 -0.010187 0.067253 0.081248 0.102294 -0.044279 3C 2dx2y2 0.240133 0.243986 0.057711 0.127953 0.119688 -0.109652 3C 2dxy 0.065163 0.080305 -0.015545 0.018565 -0.088016 0.028756 3C 1f0 0.005608 0.015924 0.002722 -0.002041 -0.005697 -0.015717 3C 1f+1 0.037255 0.019845 -0.002712 0.012437 0.007315 0.001702 3C 1f-1 -0.011896 -0.007772 -0.002887 0.004662 0.000548 0.006369 3C 1f+2 -0.026926 0.005205 -0.001047 0.005312 0.006507 -0.023906 3C 1f-2 -0.024943 -0.006720 -0.000032 -0.009520 0.003033 -0.005675 3C 1f+3 0.031600 0.002974 -0.007327 0.019320 -0.001803 0.009771 3C 1f-3 -0.008043 -0.004384 -0.000352 0.011886 0.002224 0.007723 4C 1s -0.017120 0.000925 -0.004025 0.003271 -0.001464 -0.007861 4C 2s -0.055621 0.002298 -0.012329 0.009919 -0.004731 -0.024028 4C 3s 0.712074 -0.033350 0.135022 -0.040199 0.097445 0.258096 4C 4s -1.932651 -0.236018 -0.398297 -0.240821 -0.421827 -0.842041 4C 5s 1.022436 -1.833879 0.205130 -0.813182 -0.076260 0.315419 4C 1pz 0.019807 -0.065700 -0.080962 0.030972 0.042036 -0.056001 4C 1px -0.037936 0.008403 0.216486 -0.151941 -0.152269 -0.058678 4C 1py 0.038523 0.087827 0.029391 -0.009917 -0.047061 -0.050456 4C 2pz -0.499586 0.641019 0.558131 -0.329255 -0.465390 0.632152 4C 2px 0.387901 -0.506673 -1.382189 1.697071 1.717400 0.202244 4C 2py -0.181857 -0.071162 -0.192286 0.394504 0.412064 0.371105 4C 3pz -0.760450 -0.431803 -0.021509 -0.100998 0.290701 0.270248 4C 3px -0.137479 -0.320620 -0.553993 0.350308 -0.884356 -0.790960 4C 3py -0.331441 -0.258047 -0.244025 0.105008 -0.188519 -0.097708 4C 1dz2 0.003228 -0.004153 0.003661 -0.009071 -0.005694 -0.012698 4C 1dxz 0.004682 -0.002687 -0.007166 0.005306 0.006406 -0.006003 4C 1dyz -0.012047 -0.000190 -0.004980 0.002480 -0.001242 -0.006007 4C 1dx2y2 -0.004704 0.000165 -0.000619 0.006010 -0.000335 -0.006932 4C 1dxy -0.002795 0.000304 -0.010867 -0.005113 0.002673 -0.013587 4C 2dz2 0.026120 -0.128162 0.105531 -0.362391 -0.497977 -0.254619 4C 2dxz 0.327506 -0.282325 -0.239117 0.359719 0.817971 0.029423 4C 2dyz -0.064934 -0.105533 -0.008222 -0.154557 -0.046534 -0.099968 4C 2dx2y2 -0.228962 0.187494 -0.004129 0.014519 0.024331 0.091761 4C 2dxy -0.026065 -0.065545 -0.198900 0.501839 0.589272 0.122369 4C 1f0 0.012382 -0.003775 0.000607 0.012395 0.007788 0.002004 4C 1f+1 0.023905 -0.002622 -0.002578 0.000042 -0.001887 -0.000799 4C 1f-1 -0.007203 0.010681 0.004930 -0.000319 0.005220 0.006534 4C 1f+2 -0.028645 0.015409 0.004465 -0.026539 -0.010423 0.009055 4C 1f-2 -0.000405 -0.000454 -0.003374 0.007960 -0.003179 0.000008 4C 1f+3 -0.013384 0.013921 0.006295 -0.025873 -0.010896 0.008567 4C 1f-3 0.018311 0.009278 0.009480 -0.024709 -0.002552 -0.006598 5C 1s -0.016967 0.003752 0.002381 -0.002881 0.001638 -0.007956 5C 2s -0.055240 0.012999 0.007167 -0.008799 0.005312 -0.024706 5C 3s 0.719799 -0.140843 -0.095725 0.061203 -0.098227 0.161513 5C 4s -1.911970 0.616121 0.296418 0.081476 0.385559 -0.214379 5C 5s 1.285242 1.467787 -0.080250 0.809917 0.145677 0.428292 5C 1pz -0.035994 -0.077335 -0.068769 0.050650 0.048719 -0.014171 5C 1px 0.033066 0.009906 0.212224 -0.215419 -0.156632 -0.023771 5C 1py -0.025959 -0.042250 0.038357 -0.049837 -0.047119 0.079199 5C 2pz 0.056514 0.137320 0.348035 -0.812267 -0.636345 0.138010 5C 2px -0.656708 -0.486879 -1.227495 2.365052 1.816776 0.245875 5C 2py 0.318217 0.237994 -0.134860 0.643827 0.481339 -0.385171 5C 3pz -0.465752 0.366323 0.214788 -0.180666 0.262196 -0.514147 5C 3px -0.502289 0.205345 -0.582856 0.442354 -0.918302 0.947657 5C 3py 0.853042 -0.816329 -0.197652 0.051172 -0.155356 0.449639 5C 1dz2 -0.004577 -0.001438 -0.002695 -0.004040 -0.004546 -0.003489 5C 1dxz 0.000994 -0.002044 -0.002870 0.003692 0.004334 0.000261 5C 1dyz 0.016438 -0.003814 -0.006328 0.002844 0.001243 0.018590 5C 1dx2y2 -0.009743 -0.001112 -0.008252 0.000196 0.003751 0.001674 5C 1dxy 0.004315 -0.002328 0.009737 -0.007677 -0.004804 -0.002345 5C 2dz2 0.187192 0.027517 0.034019 -0.215343 -0.338658 0.031420 5C 2dxz 0.095702 0.050105 -0.060361 0.378161 0.450818 -0.110028 5C 2dyz 0.082677 -0.128225 -0.101325 0.287343 0.353233 -0.100391 5C 2dx2y2 -0.395251 -0.240530 -0.111676 0.334020 0.527457 -0.003772 5C 2dxy 0.022349 0.011972 0.121494 -0.784408 -0.840730 0.210587 5C 1f0 0.009549 -0.004312 0.000567 0.032247 0.011992 0.009183 5C 1f+1 0.032769 0.004283 0.004889 -0.026980 -0.009127 -0.001044 5C 1f-1 -0.008464 -0.003528 -0.002654 0.004440 -0.002534 -0.000603 5C 1f+2 0.007298 0.007347 0.001982 -0.015166 -0.007500 0.001177 5C 1f-2 -0.007848 0.011080 0.007037 -0.027029 -0.000002 0.008070 5C 1f+3 0.027839 0.005875 -0.004334 -0.028008 -0.015155 -0.016956 5C 1f-3 -0.017478 0.002877 0.000914 -0.004015 -0.003374 0.015518 6C 1s -0.017171 0.003693 -0.002075 -0.002949 -0.001438 0.007942 6C 2s -0.055932 0.012731 -0.006149 -0.008996 -0.004648 0.024686 6C 3s 0.728365 -0.134431 0.078121 0.055763 0.083812 -0.172154 6C 4s -1.944214 0.581747 -0.235340 0.121209 -0.325881 0.275480 6C 5s 1.318750 1.493318 0.097026 0.814642 -0.111427 -0.384002 6C 1pz 0.034009 0.077672 -0.067776 -0.052353 0.048336 -0.013639 6C 1px -0.031762 -0.011247 0.206673 0.218997 -0.161639 -0.031164 6C 1py 0.024461 0.040408 0.037920 0.052652 -0.044953 0.078692 6C 2pz -0.045480 -0.137876 0.332613 0.816807 -0.628892 0.133555 6C 2px 0.640254 0.488132 -1.165104 -2.374952 1.864306 0.331092 6C 2py -0.322664 -0.235209 -0.131438 -0.658107 0.465321 -0.394382 6C 3pz 0.464783 -0.356338 0.189036 0.194630 0.243695 -0.542758 6C 3px 0.541496 -0.192736 -0.590149 -0.465351 -0.921977 0.928020 6C 3py -0.864924 0.798242 -0.160537 -0.065064 -0.135451 0.491376 6C 1dz2 -0.004491 -0.001668 0.002559 -0.003925 0.004748 0.003506 6C 1dxz 0.000954 -0.001542 0.002645 0.003839 -0.004322 0.000910 6C 1dyz 0.016789 -0.003658 0.005953 0.002686 -0.001560 -0.019119 6C 1dx2y2 -0.010330 -0.001805 0.008109 0.000531 -0.003666 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-0.018839 32O 3pz -0.183328 0.969262 0.313744 0.574322 0.246055 -0.497869 32O 3px 0.714374 0.258978 -0.795468 0.145792 -0.504817 -0.113697 32O 3py -0.167752 -0.042001 0.056729 0.005852 0.094357 0.023156 32O 1dz2 -0.002002 -0.003852 0.001509 0.003458 0.000493 -0.002470 32O 1dxz -0.003084 0.005625 0.004053 -0.004302 0.001277 0.003311 32O 1dyz 0.000208 -0.002336 -0.000622 0.003488 0.000132 -0.003825 32O 1dx2y2 0.006062 0.001889 -0.005567 -0.002564 -0.001891 0.001403 32O 1dxy -0.001593 -0.000849 0.000122 0.002424 0.000134 -0.001465 32O 2dz2 -0.277733 0.354388 0.271844 0.042027 0.140905 -0.028008 32O 2dxz -0.353527 -0.368693 0.215566 -0.082865 0.118080 0.022111 32O 2dyz -0.035722 0.575611 0.111703 -0.028220 0.045291 0.007847 32O 2dx2y2 0.198331 -0.205685 -0.180981 -0.041587 -0.065733 0.042163 32O 2dxy 0.335264 0.178765 -0.232829 0.023566 -0.107905 0.010901 32O 1f0 -0.022695 0.001911 0.020512 -0.001451 0.014443 -0.001652 32O 1f+1 0.013593 -0.001010 -0.012609 -0.001128 -0.008846 0.001960 32O 1f-1 -0.024394 0.021672 0.025640 -0.003251 0.016724 -0.000767 32O 1f+2 0.017375 -0.008604 -0.016947 0.001882 -0.011755 0.000519 32O 1f-2 -0.017779 -0.024094 0.011443 0.002903 0.009058 -0.002115 32O 1f+3 0.010794 0.001718 -0.009530 -0.000837 -0.006798 0.001291 32O 1f-3 0.009198 0.012266 -0.006667 -0.000360 -0.005831 0.000781 33O 1s 0.002105 -0.000094 0.004760 0.001381 0.000098 0.001931 33O 2s 0.008028 -0.002367 0.015587 0.007535 -0.004966 0.006691 33O 3s -0.085350 0.053685 -0.101575 -0.103551 0.124547 -0.040437 33O 4s 0.310157 -0.251791 0.207558 0.373199 -0.594555 0.033478 33O 5s 1.181975 -0.873375 1.106676 1.274457 -1.665328 0.343031 33O 1pz 0.002977 -0.013159 0.009517 0.032861 -0.010588 0.029288 33O 1px 0.008981 0.018849 0.020763 -0.018298 -0.003150 -0.033823 33O 1py 0.022398 0.008507 0.022600 -0.014574 -0.007509 -0.001041 33O 2pz 0.222821 -0.150185 0.173628 0.214745 -0.338290 -0.002813 33O 2px -0.242320 0.159909 -0.195442 -0.274069 0.396857 -0.014200 33O 2py 0.034265 -0.021378 0.029007 -0.007744 -0.046805 -0.010237 33O 3pz 0.144846 0.011948 0.339314 0.426851 0.305322 0.168061 33O 3px -0.344036 -0.013915 -0.374090 -0.617067 0.778834 -0.040184 33O 3py -0.109676 -0.086920 -0.017420 -0.114093 0.472730 0.039117 33O 1dz2 0.000048 0.001562 0.000388 0.000687 0.001329 0.000707 33O 1dxz 0.000599 -0.003206 0.003779 0.004280 -0.004915 0.000873 33O 1dyz 0.001359 0.001594 0.003986 -0.000171 -0.001660 0.001776 33O 1dx2y2 -0.000679 0.000232 -0.001002 -0.001636 0.000688 -0.001018 33O 1dxy -0.001195 -0.002511 0.002294 -0.001036 -0.004219 -0.001165 33O 2dz2 -0.010669 -0.034501 0.047802 0.156242 0.066605 0.051314 33O 2dxz -0.075964 0.081663 -0.052882 -0.152265 0.107570 -0.075490 33O 2dyz 0.040767 -0.057930 0.150668 0.007229 -0.112040 0.144358 33O 2dx2y2 0.005933 -0.067346 0.075499 0.076543 -0.221172 -0.095466 33O 2dxy -0.043959 -0.022423 0.093618 0.009714 -0.181780 -0.054617 33O 1f0 -0.003326 0.002414 -0.004533 -0.005571 0.003855 -0.002056 33O 1f+1 -0.007201 0.002166 -0.006430 -0.008569 0.006157 -0.000329 33O 1f-1 0.000032 0.000540 0.005269 0.001439 -0.008443 -0.001945 33O 1f+2 0.009448 -0.004869 0.008479 0.009588 -0.007313 0.001769 33O 1f-2 -0.002610 0.001629 -0.000784 -0.002877 0.000566 -0.001233 33O 1f+3 0.003896 -0.002499 0.005502 0.004938 -0.006726 0.001641 33O 1f-3 -0.003737 0.001885 -0.002658 -0.000303 -0.000441 -0.001609 34O 1s 0.001144 -0.000179 -0.004330 -0.002650 0.000287 0.001008 34O 2s 0.005467 0.000923 -0.013927 -0.012872 0.006289 0.004237 34O 3s -0.080367 -0.030769 0.086120 0.158032 -0.134656 -0.038652 34O 4s 0.333464 0.153682 -0.158738 -0.542326 0.619555 0.081804 34O 5s 1.351512 0.488748 -0.919037 -1.979064 1.848537 0.175139 34O 1pz 0.000829 -0.005508 -0.020842 -0.022969 0.005454 -0.010199 34O 1px -0.007849 0.031681 0.027408 -0.040859 0.009652 0.037399 34O 1py -0.024277 0.007587 0.029655 0.004398 -0.003322 -0.008647 34O 2pz -0.014054 -0.000836 0.004413 0.026203 -0.019739 -0.010153 34O 2px 0.324279 0.124948 -0.194262 -0.516136 0.551172 0.021892 34O 2py -0.093351 -0.031260 0.050284 0.078070 -0.113999 0.014801 34O 3pz 0.008878 0.111032 -0.047443 0.270255 -0.593844 0.214632 34O 3px 0.521874 -0.210407 -0.572924 -0.990192 0.447320 0.280538 34O 3py 0.045112 0.060010 0.148551 -0.067105 0.632007 -0.337440 34O 1dz2 0.000671 0.001385 -0.000446 -0.004036 0.001356 -0.000002 34O 1dxz 0.000344 -0.001826 0.000457 -0.000138 -0.001197 0.000948 34O 1dyz -0.000278 -0.000206 0.004468 0.000356 -0.003854 -0.000671 34O 1dx2y2 -0.001291 -0.001446 0.003331 0.005009 -0.004390 -0.002024 34O 1dxy 0.000438 0.002571 -0.000210 -0.001903 0.003455 -0.001699 34O 2dz2 -0.015578 -0.079277 0.054605 0.137350 -0.150352 -0.091057 34O 2dxz 0.032482 -0.014108 0.014943 -0.033560 -0.155618 0.036201 34O 2dyz -0.007240 -0.050458 0.157276 0.079835 -0.184653 0.007440 34O 2dx2y2 0.088793 0.050124 -0.027093 -0.185496 0.169109 -0.035741 34O 2dxy -0.054617 -0.022116 0.032315 0.135857 0.049551 -0.144709 34O 1f0 -0.000213 -0.000124 0.002464 -0.001008 -0.002226 -0.000416 34O 1f+1 -0.008081 -0.002173 0.008011 0.013591 -0.009619 -0.003098 34O 1f-1 0.001228 0.000293 -0.000331 -0.003906 0.001201 0.001268 34O 1f+2 0.000773 0.000407 0.003899 0.002817 -0.006387 -0.000800 34O 1f-2 0.002464 0.000172 0.000940 0.001270 -0.005435 0.001294 34O 1f+3 -0.008356 -0.002121 0.006172 0.012825 -0.007309 -0.004109 34O 1f-3 0.007067 -0.000466 -0.006176 -0.009731 0.005488 0.002320 35O 1s 0.000627 0.000801 -0.002170 -0.001944 0.001717 0.006864 35O 2s 0.001629 0.002865 -0.008112 -0.008723 0.009806 0.018840 35O 3s -0.016247 -0.020215 0.078118 0.104825 -0.132408 -0.056366 35O 4s 0.072639 -0.017794 -0.256266 -0.388207 0.537276 -0.129484 35O 5s 0.429328 0.440151 -1.095789 -1.790164 1.572972 0.714289 35O 1pz 0.014757 -0.003331 -0.022283 -0.019168 0.002693 0.025116 35O 1px -0.035116 -0.008964 0.036076 -0.040403 0.003708 -0.005470 35O 1py -0.003313 -0.007591 -0.006979 0.023177 0.001986 -0.006333 35O 2pz 0.037790 -0.024473 -0.035409 -0.043126 0.062338 0.060320 35O 2px 0.095905 0.005524 -0.251110 -0.395901 0.441822 0.086576 35O 2py 0.050096 -0.011396 -0.124852 -0.154544 0.209504 0.065733 35O 3pz -0.034283 0.110205 -0.188200 0.056088 -0.839755 -0.780083 35O 3px 0.109382 0.727163 -0.628102 -0.428638 0.448811 -0.299855 35O 3py -0.004709 0.213407 -0.285473 -0.120883 -0.304937 -0.579613 35O 1dz2 -0.000279 0.000989 -0.003702 -0.003175 0.004080 0.000100 35O 1dxz 0.001285 -0.000603 0.001301 0.001428 -0.003445 -0.002010 35O 1dyz 0.000921 -0.000934 -0.003577 0.000894 0.003008 0.000447 35O 1dx2y2 -0.000076 -0.002200 0.002082 0.001600 -0.000622 0.001711 35O 1dxy 0.001679 -0.001265 0.001542 0.001801 -0.002521 0.001023 35O 2dz2 -0.031082 -0.044417 0.031641 0.017380 0.001366 0.081730 35O 2dxz -0.021195 0.037147 0.022412 -0.128819 -0.192746 -0.188875 35O 2dyz 0.001638 0.001466 -0.071429 -0.063886 0.133080 0.205030 35O 2dx2y2 -0.042534 0.019185 -0.057591 -0.128781 0.219244 0.055861 35O 2dxy -0.021876 0.041683 -0.070762 -0.063874 0.087488 -0.011595 35O 1f0 -0.001669 -0.000988 0.003058 0.003992 -0.000410 0.000687 35O 1f+1 -0.002757 -0.001849 0.008291 0.009196 -0.004875 0.000600 35O 1f-1 -0.001226 -0.000480 -0.001149 0.004516 0.003244 -0.000966 35O 1f+2 0.003440 0.000226 -0.000472 -0.000659 -0.003995 -0.001929 35O 1f-2 0.000539 0.000720 -0.004555 -0.002175 0.005017 -0.001198 35O 1f+3 -0.000009 -0.001864 0.001117 0.003665 -0.002918 -0.001492 35O 1f-3 -0.003757 -0.000979 0.012072 0.012094 -0.009971 -0.000876 336 337 338 339 340 341 1.79526 1.79681 1.81137 1.81170 1.81371 1.82470 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000719 -0.001483 0.004252 -0.001392 -0.000341 0.000772 0Cu 2s -0.001140 0.002843 -0.007481 0.001540 0.001660 -0.001538 0Cu 3s 0.007785 -0.015273 0.044938 -0.016199 -0.001863 0.007855 0Cu 4s -0.000262 -0.008389 0.016536 0.008686 -0.017338 0.004761 0Cu 5s -0.057728 0.160630 -0.645562 0.081524 0.189339 -0.058626 0Cu 6s 0.085618 0.093074 -0.096543 -0.068884 0.037138 -0.023597 0Cu 1pz -0.006641 -0.004956 -0.003606 -0.001511 -0.000279 -0.004344 0Cu 1px 0.001738 -0.000303 0.004321 -0.005418 0.000246 -0.001494 0Cu 1py -0.001866 -0.010540 -0.001222 0.002435 0.001328 0.005666 0Cu 2pz 0.024208 0.021825 0.015661 0.010749 0.006784 0.022129 0Cu 2px -0.006405 -0.000040 -0.013249 0.022027 -0.000232 0.008317 0Cu 2py 0.010007 0.046649 0.005599 -0.016426 0.000909 -0.023521 0Cu 3pz -0.033536 -0.069225 -0.048401 -0.066183 -0.065423 -0.098409 0Cu 3px 0.009354 0.009988 -0.001886 -0.054033 -0.006491 -0.041643 0Cu 3py -0.045783 -0.153860 -0.021133 0.097367 -0.058393 0.061312 0Cu 1dz2 -0.015200 -0.003961 0.002339 -0.000706 -0.003899 -0.016497 0Cu 1dxz 0.002731 0.011712 0.008695 0.004009 -0.011124 0.015610 0Cu 1dyz -0.017016 -0.005060 -0.007370 -0.011162 -0.008002 0.012662 0Cu 1dx2y2 0.004350 -0.000994 -0.009735 -0.007857 0.010183 0.005703 0Cu 1dxy -0.002838 0.017844 0.007179 -0.006584 -0.008573 -0.010790 0Cu 2dz2 -0.013351 -0.007241 0.004338 -0.008500 -0.007828 -0.011238 0Cu 2dxz 0.005852 0.005508 0.015432 0.003750 0.000019 0.017606 0Cu 2dyz -0.023792 -0.005786 -0.004159 -0.008936 -0.008436 0.007466 0Cu 2dx2y2 -0.002063 0.000006 -0.018152 0.005293 0.004762 0.005506 0Cu 2dxy -0.004589 0.026232 -0.001163 -0.014602 0.004655 -0.005173 0Cu 3dz2 0.208154 0.072112 -0.034988 0.097293 0.076909 0.140094 0Cu 3dxz -0.070017 -0.090942 -0.145837 -0.026517 0.063666 -0.192387 0Cu 3dyz 0.375282 0.054163 0.088147 0.216665 0.152128 -0.086470 0Cu 3dx2y2 0.014692 0.016800 0.189247 0.010061 -0.053608 -0.066394 0Cu 3dxy 0.112965 -0.295206 -0.011306 0.136793 0.041837 0.080705 0Cu 4pz 0.062789 0.437918 0.402899 0.634936 0.658440 0.870617 0Cu 4px -0.015391 -0.078442 0.031863 0.390883 0.093574 0.331822 0Cu 4py 0.392945 1.228797 0.162039 -0.941900 0.750355 -0.278301 0Cu 4dz2 -0.041870 0.133672 -0.093679 -0.072778 0.238513 0.501413 0Cu 4dxz 0.012021 -0.326775 -0.254035 0.037452 0.121159 -0.557483 0Cu 4dyz -0.297086 0.193025 0.089960 0.026632 0.317764 0.252619 0Cu 4dx2y2 -0.061908 0.124107 0.351769 0.113885 -0.320745 -0.259730 0Cu 4dxy -0.239692 -0.644958 -0.118711 0.151504 0.206964 0.316906 0Cu 1f0 -0.003159 -0.004673 -0.002011 0.002791 -0.003479 0.006254 0Cu 1f+1 0.001709 -0.001556 -0.000860 -0.001668 -0.003481 0.001643 0Cu 1f-1 -0.006024 -0.012056 -0.004321 -0.000848 -0.007792 -0.003072 0Cu 1f+2 -0.001279 0.000439 0.003078 0.005277 0.003972 0.007374 0Cu 1f-2 0.003087 -0.008140 0.000980 0.010012 -0.002394 0.002217 0Cu 1f+3 0.000552 0.001360 -0.000819 -0.008271 0.001130 -0.004411 0Cu 1f-3 -0.005405 -0.000943 0.001111 0.002945 -0.005244 0.001177 1Cu 1s -0.000655 -0.001271 0.004202 -0.001313 -0.000584 0.000696 1Cu 2s 0.001043 0.002327 -0.006919 0.003049 -0.000085 -0.001348 1Cu 3s -0.007086 -0.013279 0.045176 -0.012665 -0.008008 0.007140 1Cu 4s 0.000316 -0.005643 0.008727 -0.016530 0.014604 0.003699 1Cu 5s 0.025041 0.121114 -0.570809 0.294573 -0.058154 -0.044699 1Cu 6s -0.068215 0.099299 -0.034478 0.116242 -0.024963 -0.028218 1Cu 1pz -0.005297 0.007329 0.002840 -0.003179 -0.000815 0.004505 1Cu 1px 0.001417 0.000532 -0.007007 -0.001909 0.001831 0.001941 1Cu 1py 0.000460 0.010813 0.002555 0.001533 0.000350 -0.005745 1Cu 2pz 0.018666 -0.030704 -0.008260 0.016586 0.008629 -0.023343 1Cu 2px -0.005151 -0.001009 0.024877 0.010178 -0.005826 -0.010018 1Cu 2py -0.000253 -0.047454 -0.013426 -0.011902 0.005550 0.023583 1Cu 3pz -0.019001 0.083726 -0.007237 -0.072904 -0.067571 0.106228 1Cu 3px 0.006647 -0.006290 -0.032223 -0.044137 0.000374 0.044649 1Cu 3py -0.012343 0.152989 0.060841 0.078208 -0.076472 -0.058994 1Cu 1dz2 0.015005 -0.006581 0.001124 -0.000184 0.004050 -0.016260 1Cu 1dxz 0.000310 0.013259 0.006068 -0.007162 0.007792 0.015272 1Cu 1dyz 0.015824 -0.007237 -0.000028 0.013218 0.009899 0.012586 1Cu 1dx2y2 -0.005127 -0.001062 -0.002891 0.012058 -0.008306 0.005637 1Cu 1dxy 0.006773 0.017155 0.011451 0.001533 0.003482 -0.011734 1Cu 2dz2 0.012555 -0.009417 0.008336 0.004111 0.006714 -0.011805 1Cu 2dxz -0.003696 0.007322 0.009859 -0.010882 -0.003458 0.017925 1Cu 2dyz 0.022603 -0.009457 0.001421 0.009415 0.009530 0.007281 1Cu 2dx2y2 0.000563 -0.000656 -0.017297 0.005734 -0.000288 0.005919 1Cu 2dxy 0.009679 0.023831 0.006366 0.014433 -0.007422 -0.004848 1Cu 3dz2 -0.200661 0.106389 -0.074660 -0.060141 -0.068417 0.142834 1Cu 3dxz 0.040874 -0.111861 -0.111110 0.095792 -0.026807 -0.191127 1Cu 3dyz -0.362941 0.113456 -0.047786 -0.225848 -0.165200 -0.081791 1Cu 3dx2y2 0.002349 0.024134 0.141439 -0.112929 0.010779 -0.067346 1Cu 3dxy -0.171639 -0.264817 -0.090579 -0.120368 -0.004474 0.081370 1Cu 4pz -0.025130 -0.488479 0.161529 0.667143 0.686206 -0.945202 1Cu 4px 0.004433 0.044783 0.215035 0.329163 0.055356 -0.343814 1Cu 4py 0.131910 -1.200158 -0.520375 -0.793624 0.904713 0.243572 1Cu 4dz2 0.053895 0.088281 -0.047688 0.138662 -0.196623 0.508885 1Cu 4dxz -0.090627 -0.330653 -0.226198 0.077821 -0.073406 -0.553387 1Cu 4dyz 0.340983 0.055395 0.006237 -0.018693 -0.285141 0.261598 1Cu 4dx2y2 0.117956 0.134663 0.228766 -0.285535 0.245159 -0.281401 1Cu 4dxy 0.104092 -0.695195 -0.248148 -0.058897 -0.090763 0.331646 1Cu 1f0 -0.001986 0.004917 0.002589 0.001486 -0.004515 -0.006002 1Cu 1f+1 0.001998 0.001604 -0.001163 -0.001539 -0.003541 -0.001238 1Cu 1f-1 -0.003441 0.012923 0.001809 -0.002023 -0.008809 0.003750 1Cu 1f+2 -0.001348 -0.000817 0.001319 0.005628 0.003736 -0.007894 1Cu 1f-2 0.004624 0.006882 0.003978 0.009368 -0.003143 -0.002151 1Cu 1f+3 0.000159 -0.000719 -0.003738 -0.007360 0.001667 0.004568 1Cu 1f-3 -0.005197 0.001554 -0.000014 0.003336 -0.005074 -0.001067 2C 1s 0.001751 0.006683 -0.023928 0.007540 -0.022024 0.001074 2C 2s 0.006956 0.023577 -0.086622 0.027606 -0.079203 0.004619 2C 3s -0.075547 -0.318940 1.172419 -0.376002 1.078364 -0.064944 2C 4s 0.135419 0.987264 -3.601011 1.164505 -3.465936 0.215077 2C 5s 0.625723 -0.247212 -0.431771 -0.073166 -0.386033 0.531707 2C 1pz -0.059733 -0.046947 0.289056 -0.060557 0.187125 -0.081074 2C 1px 0.026665 -0.013478 0.048652 0.021467 0.010989 0.137447 2C 1py 0.000430 -0.042900 0.168439 -0.060406 0.213887 0.034859 2C 2pz 0.181090 0.389845 -1.806286 0.516574 -1.522462 0.379917 2C 2px 0.022538 0.072549 -0.308097 0.052429 -0.098043 -0.548915 2C 2py 0.029668 0.291557 -1.139125 0.385860 -1.352550 -0.075797 2C 3pz 0.108730 0.015606 -0.532937 0.067803 -0.513914 0.131959 2C 3px 0.180608 0.163346 -0.131891 0.073748 -0.109317 0.110728 2C 3py 0.113061 0.009108 -0.081648 0.079921 -0.019464 0.058351 2C 1dz2 0.012554 0.006783 0.012505 -0.011210 0.012400 0.004647 2C 1dxz -0.021135 -0.019091 -0.005025 -0.014246 -0.010669 -0.006608 2C 1dyz 0.000950 -0.001315 0.022204 -0.004384 0.035159 -0.018319 2C 1dx2y2 -0.001086 0.005429 -0.002402 -0.007693 -0.000249 -0.015358 2C 1dxy -0.014433 -0.026385 -0.005707 -0.006828 0.005617 0.032122 2C 2dz2 0.018580 0.139850 -0.583017 0.168036 -0.574405 0.092453 2C 2dxz 0.072947 0.046722 -0.251784 0.107340 -0.228595 -0.029397 2C 2dyz 0.029523 0.202765 -0.787831 0.241707 -0.747531 0.013116 2C 2dx2y2 -0.008818 -0.043441 0.229433 -0.087815 0.311148 -0.084725 2C 2dxy 0.087494 -0.001901 -0.162006 0.079277 -0.054899 0.101124 2C 1f0 -0.000497 0.023611 -0.005057 -0.006504 -0.011160 -0.039940 2C 1f+1 0.001818 -0.014843 -0.025070 0.001126 0.001707 0.033633 2C 1f-1 -0.003106 0.008215 -0.011209 0.010430 -0.028214 0.021844 2C 1f+2 -0.001582 -0.016506 0.002868 -0.006211 -0.009437 0.023536 2C 1f-2 -0.016119 -0.006319 -0.008297 0.001955 -0.019289 -0.023244 2C 1f+3 -0.003955 -0.009510 0.000282 -0.004355 0.000529 -0.039627 2C 1f-3 -0.000082 0.002090 -0.006384 0.006452 0.013962 -0.016366 3C 1s 0.011765 0.007013 -0.028369 -0.015091 0.003644 -0.003704 3C 2s 0.042872 0.024753 -0.102483 -0.053437 0.012521 -0.013466 3C 3s -0.551623 -0.333611 1.388656 0.737910 -0.185047 0.204162 3C 4s 1.637107 1.038144 -4.308234 -2.471323 0.620091 -0.714247 3C 5s 0.680548 -0.072415 -0.184241 0.136404 0.106371 -0.322075 3C 1pz -0.060014 0.048228 0.216748 0.146318 -0.010258 0.045152 3C 1px -0.102453 -0.163919 0.097434 0.077653 -0.032527 0.008819 3C 1py 0.104711 0.051258 -0.297687 -0.088416 0.036137 -0.012681 3C 2pz 0.470670 -0.068065 -1.360235 -0.910734 0.158923 -0.315788 3C 2px 0.414283 0.766063 -0.724332 -0.640599 0.146288 -0.082201 3C 2py -0.758116 -0.400094 2.019942 0.883342 -0.228803 0.260831 3C 3pz 0.125499 0.057773 -0.049746 0.093812 -0.049720 -0.034658 3C 3px -0.057626 -0.073596 -0.110781 -0.073378 -0.050707 0.117801 3C 3py -0.375214 -0.110335 0.555140 0.278035 -0.150046 0.207592 3C 1dz2 -0.003418 0.022153 -0.005057 -0.008032 -0.007363 0.019526 3C 1dxz 0.000974 -0.028722 0.000021 0.011778 -0.003667 -0.018827 3C 1dyz 0.019791 0.002182 -0.023376 -0.025359 0.010632 -0.023097 3C 1dx2y2 0.012599 0.001823 -0.007901 0.012106 -0.009029 -0.014188 3C 1dxy -0.011702 -0.011717 -0.020857 -0.020843 -0.001731 0.010621 3C 2dz2 -0.036350 0.021158 0.218269 0.058834 0.001913 0.027598 3C 2dxz 0.072577 -0.046162 -0.365299 -0.276086 0.020960 -0.072578 3C 2dyz -0.327117 -0.168571 0.818116 0.402858 -0.095897 0.127031 3C 2dx2y2 -0.294997 -0.150371 0.647221 0.366650 -0.098667 0.124057 3C 2dxy -0.186635 -0.211272 0.549240 0.374769 -0.053690 0.055704 3C 1f0 -0.009712 -0.036949 0.000254 0.028218 -0.008674 0.005197 3C 1f+1 -0.000796 0.038019 0.004029 0.011467 -0.003092 0.010051 3C 1f-1 0.009492 0.020725 -0.001649 -0.017449 0.010924 -0.007865 3C 1f+2 0.004000 0.009814 0.020508 0.027654 -0.007555 0.000755 3C 1f-2 -0.008062 -0.029457 0.002314 -0.008972 0.000264 -0.004975 3C 1f+3 -0.002029 -0.035370 -0.025073 -0.003127 0.004136 -0.028963 3C 1f-3 -0.001605 -0.012146 0.013528 -0.002381 -0.007999 -0.015283 4C 1s 0.001676 -0.003583 0.009456 -0.002185 0.004661 0.001597 4C 2s 0.004830 -0.011785 0.031340 -0.007131 0.014743 0.005348 4C 3s 0.037494 0.259582 -0.923050 0.249711 -0.452173 0.004235 4C 4s -0.309742 -1.046283 4.129515 -1.129303 2.273213 -0.257513 4C 5s -0.522133 -0.158693 1.311154 -0.261504 0.556152 -0.386948 4C 1pz -0.020152 -0.124395 0.017272 -0.012859 0.183517 -0.047671 4C 1px 0.049376 0.305724 0.091117 -0.014610 0.030500 0.158260 4C 1py 0.054664 0.045220 0.052658 -0.065587 0.055328 0.027851 4C 2pz 0.179837 1.321035 -0.912394 0.382269 -1.903845 0.531390 4C 2px -0.585736 -3.008865 -1.126860 0.175546 -0.056093 -1.499636 4C 2py -0.179924 -0.392953 -1.009455 0.392530 -0.977740 -0.239840 4C 3pz 0.666088 0.359331 -1.152636 0.404955 -1.247861 0.464612 4C 3px -0.981448 -0.788020 -0.659683 -0.279097 -0.842851 -0.113268 4C 3py 0.022770 -0.104822 -0.861070 -0.013610 -1.011200 0.259973 4C 1dz2 0.008584 0.000056 0.008147 0.000822 0.013206 0.001835 4C 1dxz -0.006070 -0.003536 0.005335 -0.005057 0.004105 -0.014221 4C 1dyz 0.000377 -0.001057 0.003432 -0.008518 0.020611 -0.014564 4C 1dx2y2 0.001077 0.000147 0.007518 0.005058 -0.003591 -0.015325 4C 1dxy 0.001077 -0.010319 -0.001377 0.000086 0.000783 0.028359 4C 2dz2 -0.032271 0.400499 0.460580 -0.202007 0.301843 0.162037 4C 2dxz 0.119728 -0.820126 -0.177337 0.124421 0.473374 -0.396885 4C 2dyz -0.067489 -0.185428 0.599697 -0.194032 0.483231 0.071338 4C 2dx2y2 -0.023222 -0.137349 0.032910 -0.011231 -0.170875 0.155115 4C 2dxy 0.034723 -0.538345 0.129873 0.015908 0.252441 -0.621182 4C 1f0 0.004450 -0.006900 -0.041522 -0.003728 -0.008148 0.012912 4C 1f+1 0.014942 0.014432 -0.042453 -0.004849 -0.004233 0.000887 4C 1f-1 0.018255 0.034855 -0.088127 0.024780 -0.055379 0.003626 4C 1f+2 0.002300 0.021897 0.062087 -0.014685 0.011182 0.005406 4C 1f-2 -0.002942 -0.001742 -0.038978 0.019266 -0.023703 0.008724 4C 1f+3 0.016730 0.033231 0.001523 -0.009249 -0.008321 0.031480 4C 1f-3 0.011690 0.040181 -0.007274 0.023322 0.001079 0.020420 5C 1s -0.000668 -0.003417 0.010190 0.003669 -0.004277 0.000485 5C 2s -0.002133 -0.011254 0.033546 0.011005 -0.014234 0.002266 5C 3s 0.255485 0.251947 -0.987999 -0.211976 0.204473 -0.101097 5C 4s -1.371311 -1.048961 4.464913 1.112259 -0.769258 0.555035 5C 5s -0.540749 -0.247974 1.271063 -0.000085 -0.268195 0.326295 5C 1pz -0.036938 0.039667 0.087831 0.040990 0.027009 -0.064074 5C 1px -0.040207 -0.220409 -0.029718 0.061520 0.033090 0.241813 5C 1py 0.030161 -0.030620 -0.095759 -0.165642 0.059746 0.005508 5C 2pz 0.272024 -0.417437 -1.193346 -0.645826 0.110386 0.526412 5C 2px 0.662808 2.249869 0.051452 -0.785841 -0.122243 -2.209225 5C 2py -0.543313 0.094096 1.724727 1.436494 -0.335403 -0.073933 5C 3pz 0.281792 0.030524 -0.807538 -0.720334 0.157882 -0.016770 5C 3px 1.197580 0.363519 -0.078003 0.378744 0.268607 -0.893516 5C 3py -0.791414 -0.186091 1.435316 0.968581 -0.153704 0.207947 5C 1dz2 0.005932 0.015447 -0.003535 -0.008035 0.005558 -0.001224 5C 1dxz -0.001312 -0.021547 -0.006627 0.005035 0.005606 -0.011217 5C 1dyz 0.003529 0.004229 -0.009065 -0.015638 0.001504 -0.002960 5C 1dx2y2 0.013360 0.002174 -0.010157 -0.008495 -0.001824 -0.007445 5C 1dxy -0.001139 -0.018046 -0.008010 -0.011828 -0.004558 -0.008452 5C 2dz2 0.115761 -0.346883 -0.391421 0.065095 0.048117 0.048181 5C 2dxz -0.090422 0.562620 0.208696 0.040244 -0.047448 -0.041605 5C 2dyz 0.204683 0.473977 -0.612521 -0.334486 0.019911 -0.284605 5C 2dx2y2 0.104735 0.491755 -0.192626 -0.594272 -0.030641 -0.361962 5C 2dxy 0.230296 -0.388154 -0.437960 0.004976 0.140166 0.392923 5C 1f0 -0.008252 0.019374 0.058966 0.022660 -0.013345 -0.007543 5C 1f+1 -0.007365 -0.025431 -0.023494 0.013912 -0.016641 0.014798 5C 1f-1 0.004047 -0.001040 0.000054 -0.002103 0.003660 -0.008663 5C 1f+2 -0.033395 -0.035957 0.068229 0.018265 0.006280 0.014547 5C 1f-2 -0.031056 -0.028462 0.053329 0.000219 -0.002546 0.026358 5C 1f+3 0.014335 0.005621 -0.071058 -0.000449 0.012220 0.011593 5C 1f-3 -0.014243 -0.013584 0.034096 -0.005563 -0.021406 0.014297 6C 1s 0.000677 -0.002721 0.006925 -0.009135 0.002287 0.000389 6C 2s 0.002176 -0.009103 0.023437 -0.029169 0.007653 0.001829 6C 3s -0.264429 0.267719 -0.696658 0.746885 -0.021677 -0.108640 6C 4s 1.416563 -1.189019 3.018308 -3.483576 -0.021336 0.611102 6C 5s 0.589401 -0.366173 1.044686 -0.707690 0.071719 0.354588 6C 1pz -0.047964 -0.035321 -0.038264 0.079962 0.046696 0.059852 6C 1px 0.009138 0.219064 0.069825 0.038413 0.000314 -0.243838 6C 1py 0.038771 0.036917 -0.004701 -0.191668 0.047914 -0.003723 6C 2pz 0.416490 0.399766 0.605884 -1.190683 -0.137587 -0.487028 6C 2px 0.179385 -2.259401 -0.589214 -0.677349 0.148894 2.237423 6C 2py -0.637168 -0.096670 -0.620188 2.158232 -0.061492 0.022557 6C 3pz 0.242895 -0.052556 0.239068 -1.094535 0.020287 0.047792 6C 3px 1.067669 -0.546297 0.265448 0.235247 0.280912 0.911509 6C 3py -0.701534 0.277848 -0.557677 1.675126 0.090533 -0.275263 6C 1dz2 -0.002846 0.015386 0.001172 0.010165 -0.006074 -0.000915 6C 1dxz -0.003059 -0.021543 -0.009970 -0.001439 -0.002940 -0.010004 6C 1dyz -0.003045 0.002985 0.001492 0.017677 -0.001061 -0.003811 6C 1dx2y2 -0.012550 0.003804 -0.001827 0.012443 0.002608 -0.008409 6C 1dxy -0.002471 -0.018113 0.000286 0.013194 0.005501 -0.009097 6C 2dz2 -0.208685 -0.310410 -0.363310 0.149227 0.052661 0.046066 6C 2dxz 0.204170 0.541614 0.168258 -0.127507 -0.018841 -0.036829 6C 2dyz -0.141384 0.484668 -0.283231 0.634401 0.050206 -0.303186 6C 2dx2y2 -0.000112 0.465668 0.206282 0.616727 -0.005508 -0.381772 6C 2dxy -0.330100 -0.345836 -0.381532 0.236149 -0.014762 0.382889 6C 1f0 -0.015408 -0.018732 -0.037518 0.051576 -0.001180 0.006825 6C 1f+1 -0.000970 0.024926 0.024104 0.000561 -0.023833 -0.014131 6C 1f-1 0.003909 0.000664 -0.000518 -0.002121 0.003996 0.008315 6C 1f+2 -0.029708 0.040139 -0.040203 0.053816 0.016554 -0.016939 6C 1f-2 -0.028198 0.033813 -0.040961 0.030888 0.005917 -0.027632 6C 1f+3 0.017851 -0.008479 0.058432 -0.041422 -0.002602 -0.010946 6C 1f-3 -0.013612 0.016140 -0.033865 0.016255 -0.014846 -0.013351 7C 1s -0.001110 -0.003479 0.007740 -0.002973 -0.006348 0.001779 7C 2s -0.003074 -0.011703 0.025676 -0.010051 -0.020421 0.005947 7C 3s -0.073831 0.296745 -0.764928 0.276622 0.636579 -0.016793 7C 4s 0.451255 -1.238778 3.364502 -1.232681 -3.119032 -0.138090 7C 5s 0.551965 -0.282940 1.016214 -0.494548 -0.855028 -0.338746 7C 1pz 0.000135 0.136463 0.022177 -0.006953 0.180621 0.029480 7C 1px -0.014015 -0.308872 -0.079463 0.019250 0.056053 -0.163438 7C 1py 0.037482 -0.050067 -0.070559 -0.031409 0.071973 -0.024624 7C 2pz 0.002940 -1.413575 0.508773 -0.137653 -2.039530 -0.388983 7C 2px 0.068330 3.061491 1.019510 -0.303453 -0.394511 1.522878 7C 2py -0.021094 0.382515 0.822359 -0.149464 -1.212983 0.291447 7C 3pz 0.777486 -0.516002 0.820155 -0.164223 -1.441216 -0.389105 7C 3px -0.768006 0.872690 0.340408 -0.529512 -0.977366 0.153202 7C 3py 0.166238 0.053426 0.486681 -0.381462 -1.155601 -0.202030 7C 1dz2 -0.007166 0.001711 0.003260 -0.003345 -0.013201 0.002626 7C 1dxz 0.006612 -0.004907 0.006362 0.001077 -0.007679 -0.014129 7C 1dyz 0.000739 -0.002361 0.003154 0.006042 -0.022382 -0.013721 7C 1dx2y2 0.000045 0.000539 0.004194 -0.009011 0.001106 -0.015653 7C 1dxy -0.003335 -0.009632 -0.001519 0.001422 0.000710 0.028922 7C 2dz2 0.147374 0.381859 0.399895 -0.040804 -0.419285 0.194185 7C 2dxz -0.290940 -0.800549 -0.286213 -0.028678 -0.392718 -0.365533 7C 2dyz 0.076716 -0.222243 0.471709 -0.144408 -0.599221 0.099990 7C 2dx2y2 -0.005350 -0.141898 0.063755 -0.021751 0.178592 0.147207 7C 2dxy -0.123786 -0.547619 0.057307 -0.115819 -0.275954 -0.613940 7C 1f0 0.008933 0.005765 0.028457 -0.025068 -0.017340 -0.012446 7C 1f+1 0.015183 -0.017231 0.029189 -0.027261 -0.011976 -0.000385 7C 1f-1 0.017619 -0.040652 0.070032 -0.025976 -0.072149 -0.000707 7C 1f+2 -0.006875 -0.020078 -0.055401 0.020547 0.025920 -0.005721 7C 1f-2 0.000912 -0.000164 0.037229 -0.004653 -0.033691 -0.008361 7C 1f+3 0.009902 -0.035003 -0.009368 -0.008536 -0.007372 -0.030205 7C 1f-3 0.005357 -0.043354 0.017388 0.013221 -0.000610 -0.022483 8C 1s -0.011672 0.007767 -0.014242 0.028720 0.000820 -0.004395 8C 2s -0.042633 0.027779 -0.051876 0.102784 0.003616 -0.016092 8C 3s 0.548513 -0.369501 0.699827 -1.404602 -0.032355 0.238966 8C 4s -1.621034 1.123839 -2.082675 4.511045 0.041647 -0.822697 8C 5s -0.583382 0.099290 -0.177353 0.045682 -0.065433 -0.364394 8C 1pz -0.078603 -0.041756 -0.091667 0.239539 0.023573 -0.051466 8C 1px -0.073899 0.174300 -0.030731 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-0.010131 -0.006290 0.002503 -0.000558 -0.003175 33O 1f-3 -0.001173 0.001909 0.003279 -0.002381 -0.004110 -0.003069 34O 1s -0.001084 -0.004160 0.002189 -0.010707 -0.000411 0.005629 34O 2s -0.003762 -0.015250 0.003560 -0.029962 -0.000551 0.018963 34O 3s 0.031496 0.128753 0.060937 0.090400 -0.009539 -0.130350 34O 4s -0.100594 -0.353162 -0.400944 0.183754 0.048450 0.182072 34O 5s 0.256845 -2.110830 -1.287364 -0.968585 0.241052 2.780435 34O 1pz -0.030401 0.046845 -0.011421 0.015281 0.003562 0.024180 34O 1px 0.008685 -0.002983 -0.010076 0.028044 0.030203 -0.004481 34O 1py 0.038649 0.019379 0.027423 -0.000447 -0.000268 0.019731 34O 2pz -0.020620 0.049443 0.026005 -0.053301 -0.004535 0.004858 34O 2px -0.087016 -0.419539 -0.368268 -0.099303 0.036389 0.382769 34O 2py 0.048293 0.088343 0.077474 0.093021 0.008830 -0.085751 34O 3pz 0.363345 0.386846 0.126382 0.767146 -0.132858 -0.227892 34O 3px -0.112704 -0.762676 -0.689269 0.420273 -0.033297 1.067281 34O 3py -0.381737 -0.057606 0.053403 -1.286770 -0.160391 0.126072 34O 1dz2 0.000340 -0.001667 0.000143 -0.000121 0.000958 0.003681 34O 1dxz 0.002964 -0.000693 0.002271 -0.001222 0.001010 -0.001605 34O 1dyz -0.000828 0.001981 -0.000469 0.004375 -0.001075 -0.002061 34O 1dx2y2 -0.002058 0.006463 0.000997 0.002882 0.000774 -0.003666 34O 1dxy -0.003226 -0.001511 -0.003146 0.001434 -0.000988 0.005451 34O 2dz2 0.083734 0.115347 0.158247 -0.034830 0.095975 -0.105091 34O 2dxz 0.191469 0.176647 0.110859 0.069980 0.047085 0.071259 34O 2dyz 0.146361 0.035859 0.111483 0.276335 -0.093156 -0.216770 34O 2dx2y2 -0.047950 -0.028450 -0.094592 0.069566 0.106465 0.143914 34O 2dxy -0.151540 0.215921 0.016009 -0.041396 -0.074118 -0.038857 34O 1f0 0.000458 -0.003649 -0.000328 -0.004644 -0.000355 0.000603 34O 1f+1 -0.000271 0.006721 0.009603 -0.002235 -0.000691 -0.012479 34O 1f-1 -0.000212 0.000743 -0.000610 -0.000542 -0.001896 0.003403 34O 1f+2 0.001462 0.002451 0.002920 -0.001996 0.000123 -0.002289 34O 1f-2 0.002521 0.002150 0.000151 0.001637 -0.000304 -0.000441 34O 1f+3 -0.000702 0.011590 0.010456 -0.001031 -0.002214 -0.011589 34O 1f-3 -0.002155 -0.008564 -0.008544 0.006017 0.003008 0.005175 35O 1s 0.002402 0.002452 0.007844 -0.000325 -0.008936 0.002827 35O 2s 0.006442 0.012935 0.022318 -0.000979 -0.024511 0.011060 35O 3s -0.014132 -0.179848 -0.069217 -0.002629 0.063653 -0.107246 35O 4s -0.044340 0.605736 -0.139937 0.052416 0.245734 0.333186 35O 5s -0.121118 3.349157 0.807112 -0.212018 -1.059172 1.303609 35O 1pz 0.014606 -0.000102 -0.016666 0.015977 0.013105 0.018919 35O 1px -0.041634 0.008150 -0.007097 -0.026306 0.013366 -0.000099 35O 1py 0.007542 0.056749 -0.018077 -0.003460 0.031048 -0.020763 35O 2pz 0.047602 0.048712 0.024928 0.033989 -0.035412 0.037630 35O 2px 0.005781 0.625987 0.014639 0.047044 0.017619 0.301041 35O 2py 0.048009 0.292027 0.032966 0.028519 -0.025579 0.106059 35O 3pz -0.694015 -0.037526 -0.486969 -0.267241 0.425853 -0.091544 35O 3px 0.190736 1.379208 0.168205 0.061998 -0.046425 0.886367 35O 3py -0.437919 0.516908 -0.152329 0.024225 0.162262 0.096322 35O 1dz2 -0.000747 0.002714 0.002182 0.000926 -0.002888 0.004522 35O 1dxz -0.002487 -0.004723 -0.000881 -0.000668 -0.001205 -0.000980 35O 1dyz -0.000105 -0.001477 0.001910 -0.001683 -0.004717 0.001332 35O 1dx2y2 0.000727 -0.002754 -0.002190 0.001903 0.001935 -0.001034 35O 1dxy -0.001822 -0.006866 -0.001797 -0.000101 0.000167 -0.003110 35O 2dz2 -0.020780 -0.107093 0.023277 0.153798 -0.059740 0.040579 35O 2dxz -0.256753 0.013475 -0.024701 -0.073227 -0.006681 0.067119 35O 2dyz 0.055747 0.187515 0.029810 -0.084476 -0.173599 0.122349 35O 2dx2y2 0.061486 0.105914 -0.000998 0.142872 0.091335 0.278776 35O 2dxy -0.059039 0.306078 -0.003790 -0.006232 0.022844 0.000007 35O 1f0 0.001159 -0.003651 0.003929 0.001383 -0.003087 -0.005042 35O 1f+1 0.003786 -0.015284 0.002877 0.000375 -0.000619 -0.007782 35O 1f-1 0.000045 -0.005031 -0.001139 0.000308 0.003857 -0.002614 35O 1f+2 -0.003101 0.004247 -0.001860 0.000326 0.000584 -0.001685 35O 1f-2 0.000670 0.006501 -0.000812 0.001494 0.003011 0.002970 35O 1f+3 0.000700 -0.006174 -0.001091 -0.001161 0.001260 -0.004779 35O 1f-3 0.004014 -0.025184 0.001432 -0.001396 0.000196 -0.007005 342 343 344 345 346 347 1.84764 1.87136 1.87540 1.88396 1.89587 1.90954 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.001048 -0.000100 0.000863 0.000724 0.007630 -0.000970 0Cu 2s -0.002412 0.000292 -0.002780 0.000444 -0.016593 0.000321 0Cu 3s 0.010113 -0.000860 0.007000 0.010509 0.075319 -0.012582 0Cu 4s 0.010306 -0.001503 0.018647 -0.021047 0.066095 0.014591 0Cu 5s -0.066090 0.006336 -0.139955 -0.079229 -1.092689 0.025176 0Cu 6s -0.054734 0.007243 0.064449 -0.286978 0.529791 -0.107611 0Cu 1pz 0.000900 -0.012480 0.001021 -0.004976 -0.003800 0.011701 0Cu 1px -0.002162 -0.005483 0.001886 0.005797 0.003613 -0.011944 0Cu 1py 0.001401 0.001840 0.013152 0.003001 -0.001686 0.025022 0Cu 2pz -0.002892 0.045904 -0.003123 0.018169 0.012303 -0.045471 0Cu 2px 0.007628 0.019924 -0.006034 -0.019490 -0.011708 0.042898 0Cu 2py -0.006179 -0.006207 -0.047886 -0.011782 0.006605 -0.099621 0Cu 3pz 0.000015 -0.057082 -0.004155 -0.025424 0.003301 0.088898 0Cu 3px -0.008490 -0.022779 0.000102 0.012942 -0.003424 -0.052587 0Cu 3py 0.019413 0.001134 0.054365 0.024830 -0.012262 0.215905 0Cu 1dz2 0.074440 0.017062 -0.012984 -0.006293 0.002716 0.007187 0Cu 1dxz 0.035550 -0.034299 0.006657 -0.006120 -0.001725 0.004609 0Cu 1dyz -0.036653 -0.014241 -0.007050 -0.000491 0.005759 0.004427 0Cu 1dx2y2 0.054696 -0.014221 -0.027181 0.014019 -0.009557 -0.006262 0Cu 1dxy 0.010051 -0.001878 0.041263 0.003341 -0.012692 -0.011536 0Cu 2dz2 0.009243 0.009668 -0.002686 -0.001134 0.010089 0.006062 0Cu 2dxz 0.008597 -0.020576 0.007183 -0.002455 0.004392 -0.009332 0Cu 2dyz -0.019776 -0.011321 -0.003736 0.000911 0.004392 0.004084 0Cu 2dx2y2 0.009404 -0.009984 -0.010774 0.004950 -0.014491 0.004145 0Cu 2dxy -0.004474 0.000531 0.023237 -0.001010 -0.010322 -0.017635 0Cu 3dz2 -0.248160 -0.095281 0.061706 0.031424 -0.098915 -0.073910 0Cu 3dxz -0.144827 0.224444 -0.069818 0.036400 -0.031209 0.055933 0Cu 3dyz 0.227537 0.149754 0.043413 -0.011433 -0.052245 -0.065781 0Cu 3dx2y2 -0.206410 0.108451 0.137609 -0.083636 0.148726 -0.016689 0Cu 3dxy 0.016595 0.005457 -0.267905 -0.009784 0.118916 0.179919 0Cu 4pz 0.054185 -0.621080 0.236783 0.013296 -0.362277 -0.312351 0Cu 4px -0.014716 -0.242660 -0.001875 0.065321 0.280032 0.041263 0Cu 4py -0.104247 0.199080 0.681994 -0.098687 -0.089965 -0.785110 0Cu 4dz2 -0.393710 -0.176089 0.132477 0.174057 -0.114951 -0.111662 0Cu 4dxz -0.090069 0.119979 -0.054359 0.292168 0.052030 0.243659 0Cu 4dyz -0.186623 -0.133233 0.014751 -0.017549 0.002312 -0.087852 0Cu 4dx2y2 -0.340534 0.064740 0.069581 -0.481714 0.277641 -0.093654 0Cu 4dxy -0.093213 -0.132968 -0.189482 -0.081296 0.179661 0.444309 0Cu 1f0 0.001809 -0.001578 0.000674 0.000850 0.001739 0.005329 0Cu 1f+1 -0.000313 -0.003147 -0.000129 0.000056 -0.001990 0.001971 0Cu 1f-1 -0.000330 -0.001361 0.000442 0.000155 -0.000110 0.010344 0Cu 1f+2 -0.001083 0.002404 -0.000508 0.001721 -0.003619 -0.001127 0Cu 1f-2 0.002828 0.001050 0.001550 0.001207 -0.001929 0.007639 0Cu 1f+3 -0.000725 -0.001398 -0.003208 -0.000675 -0.002796 -0.003438 0Cu 1f-3 -0.000189 -0.000318 0.003381 0.000730 -0.002764 0.003992 1Cu 1s 0.001047 -0.000060 0.000842 -0.000154 0.007591 0.001025 1Cu 2s -0.002388 0.000268 -0.002855 -0.001522 -0.016256 -0.000500 1Cu 3s 0.010137 -0.000364 0.006592 -0.004613 0.075362 0.013019 1Cu 4s 0.010004 -0.001973 0.020160 0.023950 0.062163 -0.013339 1Cu 5s -0.065741 0.006189 -0.142701 0.007333 -1.079640 -0.040278 1Cu 6s -0.063712 0.005019 0.070289 0.311142 0.499049 0.119656 1Cu 1pz -0.001176 0.012962 -0.001467 -0.004496 0.004278 0.012214 1Cu 1px 0.002097 0.005725 -0.001372 0.005597 -0.004628 -0.011644 1Cu 1py -0.001367 -0.002032 -0.013522 0.003636 0.001120 0.024084 1Cu 2pz 0.003954 -0.048131 0.005037 0.016689 -0.014049 -0.046975 1Cu 2px -0.007396 -0.020932 0.004255 -0.018773 0.015210 0.041925 1Cu 2py 0.006148 0.006682 0.049704 -0.014209 -0.004459 -0.096333 1Cu 3pz -0.001976 0.064780 -0.001255 -0.026679 -0.000769 0.086769 1Cu 3px 0.008190 0.025346 0.001494 0.012175 0.000291 -0.052677 1Cu 3py -0.020319 0.000596 -0.061457 0.028786 0.008520 0.213607 1Cu 1dz2 0.075117 0.016947 -0.012466 0.009613 0.000905 -0.006353 1Cu 1dxz 0.035930 -0.034312 0.006815 0.006294 -0.003171 -0.004543 1Cu 1dyz -0.037635 -0.014139 -0.006613 -0.000106 0.005575 -0.004497 1Cu 1dx2y2 0.055147 -0.013871 -0.028161 -0.012099 -0.007848 0.005841 1Cu 1dxy 0.009945 -0.001728 0.041011 -0.005344 -0.012231 0.013316 1Cu 2dz2 0.009423 0.009466 -0.002340 0.002595 0.009423 -0.004813 1Cu 2dxz 0.008593 -0.020151 0.006955 0.002404 0.003770 0.008536 1Cu 2dyz -0.019830 -0.011064 -0.003422 -0.001193 0.003815 -0.003853 1Cu 2dx2y2 0.009519 -0.009831 -0.010859 -0.005741 -0.013612 -0.004817 1Cu 2dxy -0.004473 0.000652 0.022553 -0.000662 -0.010502 0.019022 1Cu 3dz2 -0.250768 -0.093966 0.056252 -0.052072 -0.087226 0.059878 1Cu 3dxz -0.145866 0.222733 -0.068996 -0.035949 -0.021999 -0.047634 1Cu 3dyz 0.230680 0.147338 0.036600 0.015847 -0.045957 0.060580 1Cu 3dx2y2 -0.208251 0.106255 0.140877 0.086566 0.136162 0.023998 1Cu 3dxy 0.016425 0.003811 -0.263700 0.027285 0.119244 -0.198461 1Cu 4pz -0.046871 0.567129 -0.207087 0.069988 0.355699 -0.254017 1Cu 4px 0.015233 0.229297 0.004257 0.063482 -0.284694 0.064758 1Cu 4py 0.115877 -0.229519 -0.627995 -0.074857 0.097264 -0.844688 1Cu 4dz2 -0.389917 -0.169684 0.117742 -0.214584 -0.093238 0.105085 1Cu 4dxz -0.084761 0.113998 -0.060313 -0.275892 0.097391 -0.212858 1Cu 4dyz -0.165196 -0.128473 0.007070 -0.004347 -0.005533 0.152614 1Cu 4dx2y2 -0.341812 0.054654 0.093571 0.494613 0.208804 0.130641 1Cu 4dxy -0.087858 -0.130783 -0.179006 0.081118 0.161803 -0.450670 1Cu 1f0 -0.001871 0.001694 -0.000957 0.000913 -0.001770 0.005442 1Cu 1f+1 0.000222 0.003468 -0.000032 0.000185 0.001932 0.001985 1Cu 1f-1 0.000214 0.001939 -0.001059 0.000148 0.000100 0.010097 1Cu 1f+2 0.001156 -0.002902 0.000722 0.002033 0.003432 -0.000733 1Cu 1f-2 -0.002899 -0.000893 -0.001894 0.001369 0.001703 0.007749 1Cu 1f+3 0.000724 0.001515 0.003377 -0.000797 0.002834 -0.003548 1Cu 1f-3 0.000107 0.000454 -0.003655 0.001049 0.002737 0.003963 2C 1s 0.003382 0.004379 0.000658 0.000529 -0.003386 -0.009074 2C 2s 0.012189 0.016329 0.003098 0.002098 -0.010174 -0.037221 2C 3s -0.159646 -0.263622 -0.013175 -0.041066 0.316810 0.535235 2C 4s 0.537045 0.966468 -0.092250 0.162954 -1.681970 -1.479237 2C 5s -0.064377 0.794054 0.327559 -0.070220 0.643466 -2.317900 2C 1pz 0.056871 -0.046821 -0.020222 0.081926 -0.115176 0.240441 2C 1px 0.027745 0.096249 -0.137538 -0.174115 -0.059554 0.128885 2C 1py -0.121690 -0.017901 -0.003020 -0.087423 0.137795 -0.062943 2C 2pz 0.027402 0.439336 0.008911 -0.246957 -0.329068 -1.148943 2C 2px -0.034740 -0.167712 0.335311 0.700127 0.145462 -0.566209 2C 2py 0.460228 0.295856 -0.070912 0.352832 -0.944853 -0.010446 2C 3pz 0.043598 0.258875 0.109519 0.005598 -0.057717 -0.659299 2C 3px -0.018022 0.151496 -0.052273 0.034592 -0.015708 -0.152242 2C 3py 0.058165 0.129543 0.027411 -0.015261 0.069871 -0.429538 2C 1dz2 -0.026052 0.012800 -0.011945 -0.002946 0.000124 0.005704 2C 1dxz -0.004442 -0.024979 0.020780 0.003095 -0.023532 0.011451 2C 1dyz 0.011523 -0.016396 0.008983 0.013205 0.036726 -0.003214 2C 1dx2y2 -0.020251 0.000291 0.012347 0.022731 0.004946 -0.014081 2C 1dxy -0.003715 -0.023890 0.006032 -0.051688 0.011080 -0.000239 2C 2dz2 0.055777 0.128262 0.005951 -0.054622 -0.185287 -0.282737 2C 2dxz 0.067181 0.087897 -0.019946 0.113173 -0.083396 -0.134446 2C 2dyz 0.091201 0.167521 0.014250 0.094858 -0.349746 -0.339968 2C 2dx2y2 -0.092672 -0.105736 0.065365 0.036322 0.228040 -0.063803 2C 2dxy -0.028311 0.103060 -0.032027 -0.044680 0.015413 -0.159097 2C 1f0 -0.022850 0.002973 0.014669 0.063989 -0.020808 -0.013638 2C 1f+1 -0.020505 -0.000991 -0.003659 -0.057990 0.027294 -0.040338 2C 1f-1 0.010572 0.023996 -0.028302 -0.028936 -0.081043 0.031721 2C 1f+2 -0.013343 0.002991 -0.009095 -0.030745 -0.017838 0.036548 2C 1f-2 0.006323 0.003214 -0.004639 0.028884 -0.057195 0.020614 2C 1f+3 0.008606 -0.013590 0.015547 0.053447 0.005698 -0.006163 2C 1f-3 0.001169 -0.005454 0.010203 0.013945 0.026427 -0.039687 3C 1s -0.003673 -0.003750 0.001007 0.001793 -0.001967 0.010426 3C 2s -0.012302 -0.014237 0.004089 0.007354 -0.004815 0.040533 3C 3s 0.185690 0.218242 -0.037909 -0.090372 0.226499 -0.571547 3C 4s -0.731320 -0.764292 0.037944 0.201456 -1.325118 1.644298 3C 5s 0.240711 -0.922729 -0.089134 0.485847 0.945688 1.386833 3C 1pz 0.135798 -0.020999 -0.043666 0.129997 0.117728 -0.060616 3C 1px 0.031753 0.120242 0.069905 -0.182741 -0.009953 -0.005789 3C 1py 0.094415 0.004854 0.055622 0.035841 0.119298 0.170775 3C 2pz -0.559932 -0.118261 0.078015 -0.474688 -0.765635 0.371047 3C 2px -0.203560 -0.380291 -0.158584 0.728570 -0.215781 0.123586 3C 2py -0.014179 0.260036 -0.130118 -0.159626 0.145674 -1.016887 3C 3pz -0.025727 -0.144324 -0.038779 0.102892 0.120706 0.274350 3C 3px -0.006966 0.000964 0.054668 0.076271 0.007280 0.173917 3C 3py -0.006323 0.306455 -0.002400 -0.108023 -0.060626 -0.558979 3C 1dz2 -0.023060 -0.000169 0.012599 0.035805 0.000988 0.013365 3C 1dxz -0.020302 0.002388 -0.011511 -0.045006 -0.003854 0.010209 3C 1dyz 0.000433 -0.021829 -0.018528 -0.010992 -0.033842 -0.003615 3C 1dx2y2 -0.014219 -0.014060 -0.012358 -0.003215 0.018864 0.017137 3C 1dxy -0.000471 0.021077 0.022574 -0.012011 -0.014502 0.007009 3C 2dz2 -0.047438 -0.004480 -0.060508 -0.023169 -0.047293 -0.151647 3C 2dxz -0.120919 -0.002055 0.055222 -0.080012 -0.180185 0.079876 3C 2dyz 0.072468 0.133173 -0.011170 -0.000838 0.220226 -0.342102 3C 2dx2y2 0.124783 0.142854 0.015201 -0.008901 0.163733 -0.248512 3C 2dxy 0.077302 0.083427 -0.017837 -0.163723 0.143270 -0.176826 3C 1f0 0.019796 0.020988 0.016406 -0.040498 0.049778 0.028829 3C 1f+1 0.002768 -0.010232 -0.000401 0.058198 0.025193 0.014797 3C 1f-1 0.017759 -0.010489 -0.012018 0.018934 -0.025662 -0.030123 3C 1f+2 0.024675 0.005936 0.004595 0.022580 0.072935 0.014248 3C 1f-2 0.006298 0.010504 0.003762 -0.043114 -0.013683 -0.018946 3C 1f+3 -0.003649 0.010236 -0.003932 -0.075074 -0.032005 0.015510 3C 1f-3 -0.028456 0.002579 -0.005438 -0.030722 -0.020414 -0.012945 4C 1s 0.001395 -0.002349 -0.000554 0.000759 -0.002476 0.014583 4C 2s 0.004263 -0.007809 -0.000891 0.002338 -0.003981 0.050210 4C 3s -0.013902 0.128904 0.174566 -0.000720 0.348776 -1.266571 4C 4s -0.101270 -0.497534 -0.911086 -0.071123 -1.609652 5.323368 4C 5s 0.590272 0.194164 -0.420688 -0.053649 -1.107516 2.080465 4C 1pz -0.098252 -0.092676 0.100444 -0.010140 0.348190 -0.209957 4C 1px -0.072795 0.060202 -0.005148 -0.071776 0.067539 -0.036499 4C 1py 0.032638 -0.020505 0.012609 0.000565 0.112774 0.056238 4C 2pz 0.348805 0.695552 -0.420753 -0.051495 -2.177258 0.874017 4C 2px 0.447296 -0.364849 -0.220330 0.662891 -0.035079 -0.251320 4C 2py 0.089053 0.230211 -0.189252 0.117970 -0.836604 -0.241452 4C 3pz 0.363205 1.221984 0.115706 -0.004601 0.017836 -1.813459 4C 3px 0.188662 -0.391662 0.495944 -0.139562 -0.086692 -0.395586 4C 3py 0.251534 0.589401 0.249125 -0.048554 -0.066299 -1.078011 4C 1dz2 0.031061 0.003220 -0.015065 -0.010836 0.003694 0.014459 4C 1dxz 0.019290 -0.020967 0.012694 0.019391 -0.012737 0.006084 4C 1dyz -0.018861 -0.008767 0.007342 0.012905 0.002064 -0.017193 4C 1dx2y2 0.024418 -0.003671 0.006518 0.026875 0.017062 0.013421 4C 1dxy 0.000698 -0.008185 0.005937 -0.035344 0.004782 0.003206 4C 2dz2 -0.119237 -0.167538 0.156338 -0.140386 0.330611 0.085656 4C 2dxz 0.029431 -0.044936 -0.048313 0.187481 0.629141 -0.531565 4C 2dyz -0.087581 -0.119569 -0.023738 -0.187731 0.174008 0.392996 4C 2dx2y2 0.085058 0.102301 -0.165626 -0.195588 -0.496259 0.499992 4C 2dxy 0.059191 -0.008512 -0.163147 0.583822 -0.020488 0.156960 4C 1f0 -0.041767 0.005569 0.012056 -0.019272 0.035002 -0.064069 4C 1f+1 -0.036047 -0.003531 0.028531 0.014747 0.041932 -0.077224 4C 1f-1 -0.000787 0.014827 0.015509 0.009439 0.035310 -0.081567 4C 1f+2 -0.023439 0.010365 -0.016165 -0.003117 -0.037741 0.062636 4C 1f-2 0.014965 -0.007472 0.011879 -0.012311 0.014958 -0.046295 4C 1f+3 -0.021614 0.012931 -0.004957 -0.032082 -0.008394 0.024115 4C 1f-3 0.024807 0.015052 0.000278 -0.018163 0.027442 -0.046237 5C 1s -0.002378 0.002107 0.000267 -0.002045 -0.001891 -0.007269 5C 2s -0.006523 0.006831 0.001512 -0.006719 -0.002296 -0.026511 5C 3s 0.137513 -0.112899 0.125426 0.197192 0.358420 0.913894 5C 4s -0.455990 0.416305 -0.755781 -0.867043 -1.749229 -4.175328 5C 5s -0.819750 -0.122048 -0.262829 -0.450306 -0.946903 -1.912444 5C 1pz -0.034692 0.016588 0.006710 -0.004214 0.107626 0.039748 5C 1px 0.072983 0.051973 0.090045 -0.071361 0.055052 0.047697 5C 1py -0.171390 -0.041982 -0.025886 -0.063471 -0.309506 -0.043845 5C 2pz -0.014493 -0.257455 0.006618 -0.172553 -0.799101 0.034584 5C 2px -0.645194 -0.067749 -0.493105 0.741032 -0.348775 -0.282832 5C 2py 0.732988 0.410546 0.136374 0.355250 1.850416 0.071958 5C 3pz -0.100954 -0.477848 0.176449 0.234419 0.192085 0.735108 5C 3px -0.221260 -0.912469 -0.556687 -0.004931 0.292927 0.389100 5C 3py 0.258311 0.933521 -0.107633 -0.355569 -0.390282 -1.179212 5C 1dz2 0.032504 -0.001781 -0.002875 0.021633 -0.012600 -0.019807 5C 1dxz 0.008759 0.000860 -0.009741 -0.038394 -0.019165 -0.004417 5C 1dyz -0.021109 -0.010955 -0.008083 0.001332 -0.001231 0.008832 5C 1dx2y2 0.025418 -0.014509 -0.012317 0.001567 0.009403 -0.017823 5C 1dxy 0.001649 0.012228 0.017855 -0.028002 -0.005288 -0.000680 5C 2dz2 0.096242 -0.059555 0.060435 -0.309326 0.102606 0.349333 5C 2dxz 0.097225 0.136769 0.066813 0.580223 0.388294 0.082794 5C 2dyz -0.080723 -0.007880 0.075651 0.281691 0.036153 0.451083 5C 2dx2y2 -0.290347 -0.004767 -0.089863 0.153762 -0.563926 -0.352445 5C 2dxy 0.001548 -0.249634 -0.068769 -0.165725 -0.261220 0.131671 5C 1f0 -0.015849 -0.003221 -0.013392 0.029291 0.003612 -0.025523 5C 1f+1 -0.024653 0.007704 0.022579 -0.019693 0.020658 0.037098 5C 1f-1 0.028902 -0.005442 -0.009713 -0.005223 0.003954 -0.009220 5C 1f+2 0.015611 0.005244 -0.011375 -0.029957 -0.033884 -0.047319 5C 1f-2 0.005950 0.011222 0.001660 -0.009834 -0.039432 -0.057977 5C 1f+3 0.032803 -0.006266 0.017624 0.029742 0.050125 0.066654 5C 1f-3 -0.052206 -0.002176 -0.011265 -0.006444 -0.035097 -0.047575 6C 1s -0.002353 0.001845 0.000329 0.002106 -0.002110 0.007041 6C 2s -0.006416 0.005936 0.001670 0.007188 -0.003041 0.025750 6C 3s 0.132502 -0.100009 0.132397 -0.202277 0.381131 -0.883446 6C 4s -0.429948 0.376631 -0.794686 0.892311 -1.848542 4.026217 6C 5s -0.810077 -0.148301 -0.293739 0.391012 -1.002030 1.925194 6C 1pz 0.034771 -0.016738 -0.006512 -0.010960 -0.108547 0.038136 6C 1px -0.070135 -0.052452 -0.092985 -0.065808 -0.049017 0.066600 6C 1py 0.172662 0.043459 0.025198 -0.038304 0.313895 -0.047591 6C 2pz 0.026369 0.259009 -0.006452 -0.090204 0.815012 0.056635 6C 2px 0.622361 0.070865 0.520030 0.690998 0.274880 -0.503784 6C 2py -0.746522 -0.424058 -0.138474 0.184956 -1.872059 0.102829 6C 3pz 0.114693 0.456483 -0.169657 0.282638 -0.227909 0.603028 6C 3px 0.217835 0.909773 0.559846 -0.023944 -0.295554 0.306325 6C 3py -0.276234 -0.901741 0.106322 -0.427412 0.442246 -0.962950 6C 1dz2 0.032643 -0.001087 -0.004563 -0.021554 -0.011507 0.020595 6C 1dxz 0.008395 0.000910 -0.008437 0.037487 -0.021612 0.003275 6C 1dyz -0.021044 -0.011270 -0.007865 -0.001309 -0.000964 -0.008493 6C 1dx2y2 0.025572 -0.014580 -0.012596 -0.000420 0.009562 0.018756 6C 1dxy 0.001406 0.011765 0.019362 0.026773 -0.007077 0.001669 6C 2dz2 0.087259 -0.061715 0.081301 0.297075 0.081971 -0.366462 6C 2dxz 0.109260 0.144030 0.048364 -0.545183 0.430889 -0.054044 6C 2dyz -0.079507 -0.003951 0.076262 -0.291175 0.068080 -0.392105 6C 2dx2y2 -0.285764 -0.008725 -0.103093 -0.186445 -0.546807 0.419827 6C 2dxy -0.005443 -0.252137 -0.070068 0.125852 -0.285944 -0.182196 6C 1f0 0.014641 0.003184 0.014332 0.027182 -0.005459 -0.025897 6C 1f+1 0.025176 -0.007191 -0.024960 -0.018109 -0.019080 0.038131 6C 1f-1 -0.028648 0.004970 0.009668 -0.007195 -0.003554 -0.009627 6C 1f+2 -0.015492 -0.005321 0.011495 -0.029970 0.036511 -0.044131 6C 1f-2 -0.006375 -0.011094 -0.000582 -0.008529 0.041090 -0.055046 6C 1f+3 -0.032812 0.005106 -0.017359 0.028617 -0.052840 0.066084 6C 1f-3 0.051502 0.003687 0.011407 -0.004004 0.035914 -0.045072 7C 1s 0.001343 -0.002505 -0.000158 -0.000835 -0.002234 -0.014407 7C 2s 0.004131 -0.008323 0.000398 -0.002282 -0.003187 -0.049580 7C 3s -0.010333 0.132354 0.155380 -0.005786 0.331409 1.260178 7C 4s -0.118879 -0.486923 -0.859664 0.114909 -1.538804 -5.303420 7C 5s 0.586013 0.175888 -0.382160 0.076868 -1.081960 -2.136361 7C 1pz 0.099779 0.086866 -0.090601 -0.027480 -0.345506 -0.227648 7C 1px 0.073086 -0.061508 0.004577 -0.074143 -0.055715 -0.029607 7C 1py -0.033173 0.019857 -0.013793 0.000586 -0.113258 0.050553 7C 2pz -0.366756 -0.608978 0.319552 0.081412 2.197684 1.008671 7C 2px -0.444102 0.373984 0.246807 0.629840 -0.076631 -0.327721 7C 2py -0.093420 -0.184856 0.163742 0.136993 0.826189 -0.201384 7C 3pz -0.376971 -1.168672 -0.117458 -0.043055 0.015804 -1.595874 7C 3px -0.180322 0.398163 -0.517374 -0.114654 0.128732 -0.393941 7C 3py -0.256462 -0.551196 -0.261928 -0.062679 0.101680 -0.944040 7C 1dz2 0.030324 0.003424 -0.014106 0.012521 0.003172 -0.012334 7C 1dxz 0.019993 -0.020805 0.011733 -0.020454 -0.011294 -0.006438 7C 1dyz -0.018081 -0.008599 0.006057 -0.014098 0.002301 0.017032 7C 1dx2y2 0.025656 -0.003351 0.005411 -0.025162 0.018278 -0.014921 7C 1dxy -0.001212 -0.008534 0.008067 0.035486 0.003596 -0.000628 7C 2dz2 -0.122582 -0.144567 0.144873 0.157796 0.296011 -0.081051 7C 2dxz 0.022946 -0.025405 -0.086028 -0.135041 0.678840 0.588162 7C 2dyz -0.095096 -0.106437 -0.024835 0.203563 0.171005 -0.364034 7C 2dx2y2 0.079737 0.083611 -0.135958 0.192820 -0.500748 -0.511678 7C 2dxy 0.069985 -0.007855 -0.194023 -0.554871 0.045703 -0.156508 7C 1f0 0.042060 -0.005477 -0.011528 -0.019431 -0.032826 -0.064921 7C 1f+1 0.035838 0.002675 -0.026007 0.015655 -0.041912 -0.076595 7C 1f-1 0.000082 -0.012829 -0.015817 0.010176 -0.034101 -0.080016 7C 1f+2 0.023513 -0.009800 0.015024 -0.002429 0.037750 0.065084 7C 1f-2 -0.014672 0.007994 -0.012454 -0.012845 -0.013304 -0.047923 7C 1f+3 0.022151 -0.011922 0.002446 -0.030039 0.010849 0.023781 7C 1f-3 -0.024576 -0.016126 0.000288 -0.020569 -0.024707 -0.045522 8C 1s -0.003812 -0.003762 0.001016 -0.002561 -0.001672 -0.009710 8C 2s -0.012808 -0.014228 0.004217 -0.010015 -0.003648 -0.037817 8C 3s 0.192509 0.217804 -0.039895 0.138365 0.211031 0.525833 8C 4s -0.752405 -0.765546 0.040165 -0.395647 -1.283381 -1.473551 8C 5s 0.226771 -0.869034 -0.071120 -0.466884 1.008237 -1.211620 8C 1pz -0.138605 0.015975 0.049537 0.107806 -0.126336 -0.054497 8C 1px -0.028882 -0.119473 -0.079164 -0.183552 0.027378 -0.002063 8C 1py -0.091190 -0.007349 -0.056037 0.030393 -0.122938 0.164702 8C 2pz 0.574078 0.134839 -0.097933 -0.362674 0.794217 0.321520 8C 2px 0.193796 0.376234 0.192330 0.759726 0.144139 0.076681 8C 2py -0.000915 -0.252648 0.136918 -0.204026 -0.123294 -0.945592 8C 3pz 0.026697 0.139371 0.033813 0.099857 -0.131040 0.248213 8C 3px 0.007318 -0.004362 -0.058876 0.086996 -0.017516 0.162362 8C 3py 0.000660 -0.295686 0.004390 -0.128961 0.078722 -0.496317 8C 1dz2 -0.022660 -0.000226 0.011820 -0.036573 0.003569 -0.012774 8C 1dxz -0.020624 0.001715 -0.009179 0.045220 -0.006894 -0.011862 8C 1dyz 0.000185 -0.021924 -0.018428 0.009173 -0.034470 0.005850 8C 1dx2y2 -0.014199 -0.014555 -0.011580 0.004806 0.018751 -0.017303 8C 1dxy -0.000540 0.021021 0.023522 0.009251 -0.014987 -0.005413 8C 2dz2 -0.046233 -0.006086 -0.062967 0.025030 -0.052985 0.140658 8C 2dxz -0.123306 -0.004572 0.061075 0.056108 -0.181513 -0.063038 8C 2dyz 0.077145 0.135640 -0.014076 0.034800 0.216235 0.313364 8C 2dx2y2 0.128988 0.142766 0.014535 0.033227 0.160936 0.229481 8C 2dxy 0.079974 0.083449 -0.013335 0.184779 0.125595 0.146961 8C 1f0 -0.019243 -0.020565 -0.018823 -0.042821 -0.046690 0.031056 8C 1f+1 -0.003433 0.009824 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-0.004231 0.003228 -0.002513 0.000084 0.001967 35O 1dxy 0.002649 -0.000157 -0.000660 -0.001207 0.003264 -0.000452 35O 2dz2 -0.200502 -0.044339 -0.011854 0.032588 -0.006545 0.091058 35O 2dxz -0.129806 0.309713 -0.271339 0.188821 0.042812 -0.102986 35O 2dyz 0.120839 -0.006055 0.057616 -0.002180 0.086177 0.162743 35O 2dx2y2 -0.075910 -0.166041 0.218374 0.157956 -0.040205 -0.027052 35O 2dxy -0.061429 0.042817 0.064883 -0.124425 0.163447 0.233054 35O 1f0 -0.003069 -0.003591 0.003705 -0.004301 -0.003385 -0.003503 35O 1f+1 -0.000842 -0.004410 -0.001307 -0.005646 -0.005998 -0.010648 35O 1f-1 0.000951 -0.004425 0.002903 -0.002620 -0.002571 -0.004046 35O 1f+2 -0.003812 0.005777 -0.003444 -0.001094 0.001797 0.004241 35O 1f-2 -0.000301 0.003477 0.000429 0.002551 0.001871 0.000454 35O 1f+3 0.002348 0.000589 -0.001356 -0.003658 -0.001370 -0.004623 35O 1f-3 0.006458 -0.005291 -0.001568 -0.001417 -0.013277 -0.013173 348 349 350 351 352 353 1.92067 1.92193 1.94718 1.94840 1.94865 1.95464 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000344 -0.000103 -0.002319 0.001476 0.002177 0.000690 0Cu 2s -0.000323 0.000183 0.007012 -0.002566 -0.004636 -0.001486 0Cu 3s -0.005188 -0.001071 -0.019688 0.015673 0.021704 0.006847 0Cu 4s 0.011725 0.000653 -0.051305 0.005279 0.019906 0.006628 0Cu 5s -0.008611 -0.010466 0.187858 -0.118405 -0.400773 -0.095117 0Cu 6s 0.019473 0.032283 -0.387731 0.121749 0.313477 0.064878 0Cu 1pz -0.025755 -0.010345 -0.013035 -0.015056 0.013734 0.009215 0Cu 1px -0.016539 -0.005279 0.028207 -0.007800 -0.001095 0.004192 0Cu 1py 0.005593 0.004108 0.025031 -0.003004 0.009168 -0.005991 0Cu 2pz 0.102287 0.039483 0.047270 0.059175 -0.051619 -0.027705 0Cu 2px 0.062699 0.019754 -0.098142 0.028980 0.002245 -0.013163 0Cu 2py -0.022916 -0.015068 -0.095369 0.013879 -0.027978 0.021962 0Cu 3pz -0.218458 -0.066821 -0.063836 -0.118355 0.077444 -0.031157 0Cu 3px -0.108385 -0.029667 0.092803 -0.044341 0.011037 -0.008474 0Cu 3py 0.055336 0.018188 0.165313 -0.049503 -0.027456 -0.024308 0Cu 1dz2 -0.011458 0.026489 -0.010663 0.006921 0.011198 0.001870 0Cu 1dxz 0.011935 0.006862 -0.018639 -0.003185 0.011733 0.002723 0Cu 1dyz 0.003524 0.007945 -0.007595 -0.000723 -0.001820 0.004234 0Cu 1dx2y2 -0.009310 0.010822 0.032853 0.001944 0.004932 0.006261 0Cu 1dxy -0.006481 0.006813 0.015972 -0.001360 -0.007702 -0.008233 0Cu 2dz2 -0.010610 0.015960 -0.003661 0.004444 -0.002219 -0.002979 0Cu 2dxz 0.012061 -0.000671 -0.002663 -0.001249 0.011048 0.010861 0Cu 2dyz 0.002286 0.019031 -0.001490 -0.000536 -0.003208 0.011050 0Cu 2dx2y2 0.005345 0.004414 0.008939 -0.006912 -0.004991 0.007343 0Cu 2dxy -0.008645 0.011312 0.004732 0.006507 0.010159 -0.003654 0Cu 3dz2 0.126625 -0.215414 0.080780 -0.070899 0.002527 0.044553 0Cu 3dxz -0.140388 0.001355 0.102162 0.046604 -0.151695 -0.136081 0Cu 3dyz 0.009063 -0.252949 0.046816 0.024443 0.053019 -0.125176 0Cu 3dx2y2 -0.008612 -0.062527 -0.183699 0.061142 0.051005 -0.096804 0Cu 3dxy 0.101634 -0.144423 -0.133620 -0.041199 -0.099430 0.062225 0Cu 4pz 0.780500 -0.068516 0.180316 0.554924 0.196962 0.974611 0Cu 4px 0.295936 -0.055810 0.094164 0.141020 -0.014928 0.429917 0Cu 4py -0.259354 0.161983 -0.457775 0.428661 1.008125 -0.364511 0Cu 4dz2 0.148323 0.435145 0.359279 -0.333366 -0.001984 0.631278 0Cu 4dxz -0.443045 -0.135861 0.395341 0.104432 -0.553080 -0.722848 0Cu 4dyz -0.288872 1.446117 0.077872 -0.330008 -0.004868 0.241974 0Cu 4dx2y2 -0.158724 0.249532 -0.637276 0.228945 0.371560 -0.329927 0Cu 4dxy 0.132941 0.457901 -0.411104 -0.348721 -0.666820 0.458444 0Cu 1f0 0.003117 0.001312 0.002371 -0.001885 -0.002927 0.000678 0Cu 1f+1 -0.003687 -0.001457 -0.000003 -0.006152 0.000144 -0.002971 0Cu 1f-1 -0.006299 -0.000645 0.004486 -0.006550 -0.001441 -0.004948 0Cu 1f+2 0.010752 0.003288 0.003083 0.007128 -0.004960 0.004946 0Cu 1f-2 0.003674 -0.000876 0.007227 -0.000652 -0.005235 -0.000633 0Cu 1f+3 -0.006830 -0.000771 -0.003954 -0.002583 0.003758 -0.003282 0Cu 1f-3 0.000907 0.001298 0.005469 -0.002651 -0.003587 0.000370 1Cu 1s 0.000309 -0.000140 0.003073 -0.000878 0.001721 0.000656 1Cu 2s 0.000287 0.000694 -0.008387 0.001443 -0.002802 -0.001457 1Cu 3s 0.004639 -0.000720 0.027581 -0.009467 0.018583 0.006442 1Cu 4s -0.010921 -0.005917 0.055031 -0.002007 0.003191 0.007031 1Cu 5s 0.019794 0.009723 -0.316246 -0.003924 -0.337157 -0.096386 1Cu 6s -0.036298 0.011620 0.467622 -0.035469 0.192232 0.089483 1Cu 1pz -0.027061 -0.001655 -0.014957 -0.016646 -0.004601 -0.011051 1Cu 1px -0.017040 -0.002645 0.027734 -0.007985 -0.005848 -0.005696 1Cu 1py 0.007761 -0.003448 0.020720 -0.008572 -0.014317 0.009181 1Cu 2pz 0.106868 0.008057 0.054921 0.066162 0.016977 0.034986 1Cu 2px 0.064496 0.010013 -0.096051 0.030295 0.021320 0.019013 1Cu 2py -0.030578 0.012173 -0.081142 0.032291 0.047504 -0.034642 1Cu 3pz -0.221815 -0.033232 -0.079321 -0.138579 -0.018235 0.016164 1Cu 3px -0.109650 -0.019245 0.086626 -0.052459 -0.027753 -0.002710 1Cu 3py 0.061620 -0.009935 0.164898 -0.050433 -0.006122 0.051520 1Cu 1dz2 -0.000861 0.027839 0.013761 -0.003950 0.008422 0.002143 1Cu 1dxz -0.014037 0.000235 0.020966 0.005014 0.002562 0.004585 1Cu 1dyz -0.006341 0.004944 0.006786 -0.000931 -0.003728 0.003726 1Cu 1dx2y2 0.003154 0.014414 -0.030066 0.000358 0.015055 0.007004 1Cu 1dxy 0.003334 0.008505 -0.016741 0.000184 -0.002679 -0.009582 1Cu 2dz2 0.003040 0.018490 0.003910 -0.004823 -0.001149 -0.003985 1Cu 2dxz -0.010885 -0.006357 0.004832 0.002980 0.007965 0.012067 1Cu 2dyz -0.009734 0.015813 -0.000147 -0.002564 -0.002900 0.009431 1Cu 2dx2y2 -0.006795 0.002721 -0.011132 0.004043 -0.003972 0.007005 1Cu 2dxy 0.003231 0.012555 -0.000981 -0.001640 0.012313 -0.003262 1Cu 3dz2 -0.025680 -0.240111 -0.089711 0.067646 0.001514 0.055773 1Cu 3dxz 0.129357 0.068308 -0.128427 -0.066930 -0.080789 -0.157065 1Cu 3dyz 0.093681 -0.222344 -0.025365 0.019189 0.061300 -0.111123 1Cu 3dx2y2 0.036245 -0.062692 0.202110 -0.033324 0.007881 -0.098440 1Cu 3dxy -0.032133 -0.160151 0.090708 -0.011634 -0.139162 0.066683 1Cu 4pz 0.689448 0.398797 0.161626 0.587612 -0.419180 -0.901620 1Cu 4px 0.244792 0.167338 0.116130 0.196136 -0.066906 -0.383803 1Cu 4py -0.145466 -0.190651 -0.776203 0.018634 -0.901306 0.237523 1Cu 4dz2 -0.310292 0.356750 -0.398004 0.228865 0.008620 0.658463 1Cu 4dxz 0.451892 0.095610 -0.471379 -0.156576 -0.336313 -0.766497 1Cu 4dyz -0.335733 1.436068 -0.073656 0.248067 -0.091405 0.267503 1Cu 4dx2y2 0.044303 0.247757 0.757770 -0.079495 0.187304 -0.320970 1Cu 4dxy -0.296499 0.378930 0.167385 -0.005570 -0.812533 0.469818 1Cu 1f0 0.003308 -0.000199 0.003201 -0.000721 0.002691 -0.000087 1Cu 1f+1 -0.003891 -0.000398 0.000115 -0.006196 0.001952 0.002149 1Cu 1f-1 -0.005917 -0.002604 0.004633 -0.006602 0.002070 0.005424 1Cu 1f+2 0.010911 0.001464 0.004363 0.008937 0.001287 -0.003583 1Cu 1f-2 0.002975 0.001605 0.008343 0.000692 0.002964 0.002015 1Cu 1f+3 -0.006437 -0.001869 -0.004864 -0.003985 -0.001507 0.001854 1Cu 1f-3 0.001310 -0.001110 0.006422 -0.001481 0.002543 0.000471 2C 1s 0.010589 -0.008702 0.001423 -0.004167 0.002042 -0.001294 2C 2s 0.042054 -0.032673 0.003481 -0.010949 0.007597 -0.005151 2C 3s -0.719238 0.631074 0.101017 -0.268009 -0.058718 0.139034 2C 4s 2.502885 -2.653070 -0.721072 2.016402 0.040200 -0.672295 2C 5s 1.823301 -2.889668 -0.076750 -0.091212 0.839500 -0.792276 2C 1pz -0.118754 -0.013392 -0.044222 0.142449 -0.092659 0.061573 2C 1px -0.007528 0.051570 -0.038193 0.102277 0.078825 -0.145070 2C 1py -0.061019 0.132811 -0.015506 -0.011557 0.049317 -0.041750 2C 2pz 1.248397 -0.896432 -0.298347 0.741707 0.330174 -0.481592 2C 2px 0.208392 -0.339712 0.092961 -0.125885 -0.518169 0.420259 2C 2py 0.664294 -1.109320 -0.206123 0.769189 -0.254948 -0.053812 2C 3pz 0.738140 -0.977134 -0.085829 0.148566 0.166274 -0.265632 2C 3px 0.185947 -0.229114 -0.040859 0.003654 0.087693 0.045612 2C 3py 0.383981 -0.437225 -0.025346 0.084916 0.154024 -0.144300 2C 1dz2 -0.025271 0.003932 -0.003142 -0.029884 -0.011791 0.014864 2C 1dxz -0.006445 -0.017220 0.015501 -0.005363 0.003545 -0.022695 2C 1dyz -0.025250 0.054322 0.028114 -0.073926 -0.005223 0.034491 2C 1dx2y2 -0.008685 -0.022466 -0.008886 0.002288 -0.014125 0.024412 2C 1dxy -0.005859 0.030763 0.030524 -0.016541 0.041065 -0.066569 2C 2dz2 0.411718 -0.331519 -0.168153 0.380260 0.165533 -0.150593 2C 2dxz 0.147506 -0.188287 -0.005868 0.107009 -0.195435 0.017302 2C 2dyz 0.547644 -0.587455 -0.181774 0.561944 -0.024070 -0.144470 2C 2dx2y2 -0.104211 0.197638 0.061435 -0.170802 0.007743 0.039770 2C 2dxy 0.126004 -0.078330 -0.028557 0.084105 -0.135352 0.021567 2C 1f0 -0.005757 -0.049131 -0.028993 0.019230 -0.040149 0.077526 2C 1f+1 0.017526 0.038559 0.016669 -0.007610 0.029426 -0.066797 2C 1f-1 0.026119 -0.049121 -0.032187 0.107090 0.004620 -0.051716 2C 1f+2 -0.027418 -0.006742 0.014495 -0.005275 0.008564 -0.043539 2C 1f-2 0.011673 -0.061989 -0.027695 0.082421 -0.037977 -0.005492 2C 1f+3 -0.011608 -0.007832 0.011313 -0.047066 -0.042227 0.047689 2C 1f-3 0.024149 0.009923 -0.005478 0.016036 -0.002395 0.015653 3C 1s 0.005452 0.011787 -0.001355 -0.004186 -0.001133 0.001164 3C 2s 0.023839 0.045493 -0.001318 -0.013738 -0.004889 0.005585 3C 3s -0.373054 -0.875940 -0.272295 -0.056244 0.188870 -0.152083 3C 4s 1.025756 3.538217 1.607328 0.892841 -0.993610 0.692112 3C 5s 1.262270 3.492226 0.171524 -0.851298 -0.369785 0.776306 3C 1pz 0.098633 -0.093595 -0.045801 -0.059151 -0.062445 -0.102598 3C 1px 0.024273 -0.041836 0.015841 0.014903 0.164301 0.087055 3C 1py 0.216217 0.069957 -0.102168 -0.153620 0.051192 -0.007230 3C 2pz -0.161433 1.050447 0.577340 0.502818 -0.048035 0.556080 3C 2px -0.077156 0.704690 0.363918 0.181794 -0.741902 -0.395533 3C 2py -1.019396 -1.456153 -0.534742 -0.102768 0.298551 -0.323311 3C 3pz 0.250427 0.495807 0.092771 -0.147519 -0.093616 0.057363 3C 3px 0.099770 0.385998 0.061762 -0.040683 -0.176763 0.146947 3C 3py -0.369618 -1.205574 -0.199661 0.073694 0.160813 -0.257754 3C 1dz2 -0.005378 0.004845 -0.003851 0.005270 -0.054110 -0.020220 3C 1dxz -0.003600 -0.024110 0.018583 0.000428 0.061669 0.028610 3C 1dyz -0.004800 0.062486 0.058119 0.048507 -0.002882 0.024186 3C 1dx2y2 0.016209 -0.008309 0.030972 0.006932 0.019249 0.010625 3C 1dxy 0.001104 0.038666 0.011147 0.020125 -0.015081 0.007454 3C 2dz2 -0.191136 -0.163730 -0.091885 -0.019272 0.073741 0.046117 3C 2dxz -0.036898 0.287736 0.152226 0.115514 -0.108377 -0.008397 3C 2dyz -0.248765 -0.665047 -0.367804 -0.243542 0.148107 -0.252203 3C 2dx2y2 -0.200622 -0.457411 -0.219687 -0.143621 0.119383 -0.186042 3C 2dxy -0.080358 -0.478638 -0.308917 -0.151382 0.217810 0.092555 3C 1f0 0.041620 -0.047559 -0.023837 -0.039171 0.074672 0.022375 3C 1f+1 0.028900 0.006751 0.011907 0.006709 -0.056745 -0.032544 3C 1f-1 -0.016956 0.034462 0.016366 0.022361 -0.028186 -0.014921 3C 1f+2 0.019952 -0.071421 -0.062938 -0.069626 0.035899 -0.034593 3C 1f-2 -0.027184 -0.001842 -0.004776 0.004059 0.037722 0.026017 3C 1f+3 0.024394 0.031732 0.077308 0.037421 0.085841 0.046565 3C 1f-3 -0.042115 0.006940 0.029736 0.025908 0.031626 0.007861 4C 1s -0.010577 0.001799 0.003525 -0.007190 -0.001106 0.000430 4C 2s -0.037838 0.005774 0.012520 -0.027026 -0.002436 0.001657 4C 3s 0.977145 -0.096621 -0.073503 0.218693 0.146603 0.003344 4C 4s -4.199018 0.400940 -0.032132 -0.368599 -0.714825 -0.050748 4C 5s -1.478415 -1.442335 0.103065 0.242276 -0.142454 -0.457870 4C 1pz -0.064025 0.224528 0.173632 -0.309792 -0.004781 0.014163 4C 1px -0.009770 0.054587 -0.138065 0.001653 0.252504 0.198260 4C 1py -0.029593 0.123049 0.005613 -0.173648 0.075694 0.091960 4C 2pz 0.622241 -1.748025 -1.274304 2.070937 0.584598 0.157724 4C 2px 0.104646 -0.389858 1.417609 -0.043349 -3.042892 -2.218773 4C 2py 0.430524 -1.014707 -0.084951 1.110551 -0.710227 -0.792541 4C 3pz 1.760942 -3.794210 0.137543 -0.460186 0.886040 -0.755779 4C 3px 0.363528 -0.735501 0.166447 0.114761 0.072571 -0.829028 4C 3py 1.198317 -2.591726 0.077982 -0.322762 0.567002 -0.783042 4C 1dz2 0.009790 0.033003 0.006920 -0.033879 0.006079 -0.006180 4C 1dxz 0.001613 0.008490 0.013750 -0.017849 -0.006027 0.014341 4C 1dyz -0.017227 0.004284 0.010946 -0.032604 -0.013468 0.017506 4C 1dx2y2 0.006324 -0.008995 -0.008172 -0.003479 -0.001829 0.019241 4C 1dxy -0.001981 0.015624 0.023345 -0.007963 0.023988 -0.034678 4C 2dz2 -0.158595 0.487057 -0.188864 -0.385300 0.770645 0.441612 4C 2dxz 0.096551 0.388801 0.625438 -0.504350 -1.126093 -0.415541 4C 2dyz -0.535758 0.424529 0.218012 -0.461724 0.022766 -0.011614 4C 2dx2y2 -0.202531 -0.304392 -0.035885 0.295958 -0.107284 -0.343830 4C 2dxy -0.315158 -0.179630 0.264069 -0.169063 -1.018420 -0.031345 4C 1f0 0.027078 -0.000650 0.004875 -0.008842 0.005908 -0.031596 4C 1f+1 0.042632 -0.013575 -0.006294 -0.020187 0.005639 0.023535 4C 1f-1 0.057800 -0.011014 -0.003719 -0.021961 0.023923 0.030526 4C 1f+2 -0.052624 -0.011526 -0.024561 0.015610 0.016007 0.025493 4C 1f-2 0.025101 0.003432 0.026438 0.001906 0.007335 -0.030007 4C 1f+3 -0.002319 0.005411 -0.010372 -0.005721 0.041611 -0.014494 4C 1f-3 0.036247 0.023958 0.000200 0.006673 0.051346 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0.018526 0.003880 7C 1s 0.008600 0.006995 -0.003874 0.006621 -0.001767 0.000270 7C 2s 0.031046 0.024368 -0.013353 0.025368 -0.005510 0.001146 7C 3s -0.829607 -0.570853 0.101688 -0.170999 0.121758 0.076332 7C 4s 3.579148 2.420312 -0.091594 0.153722 -0.501977 -0.419560 7C 5s 1.917078 -0.584929 -0.103210 -0.159229 0.084526 -0.647245 7C 1pz 0.035262 -0.227072 0.175538 -0.286306 0.068218 -0.046422 7C 1px 0.014734 -0.046863 -0.191338 -0.051774 -0.189188 -0.199456 7C 1py 0.024856 -0.126640 -0.003965 -0.171312 -0.003037 -0.123294 7C 2pz -0.168868 1.863596 -1.394112 1.760067 -0.919812 0.052894 7C 2px -0.093395 0.352133 2.066742 0.636363 2.355852 2.251809 7C 2py -0.044593 1.116836 0.053501 1.146609 0.251958 0.965669 7C 3pz -0.018217 4.257872 0.009462 -0.896243 -0.568821 0.579313 7C 3px 0.035496 0.900480 0.094775 -0.037231 -0.114684 0.833428 7C 3py -0.007203 2.923456 -0.018164 -0.637660 -0.342887 0.659631 7C 1dz2 -0.023406 0.026444 -0.005639 0.034183 -0.005531 -0.002658 7C 1dxz -0.004862 0.008440 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0.013089 -0.047514 -0.005873 9C 1s -0.005747 -0.012812 -0.001380 0.004875 0.000369 -0.000188 9C 2s -0.023665 -0.049271 -0.003213 0.013824 0.002189 -0.001304 9C 3s 0.376088 0.910285 -0.100755 0.208293 -0.093068 0.122225 9C 4s -1.120772 -3.580897 0.705328 -1.764689 0.471138 -0.740029 9C 5s -0.424367 -3.501391 0.236892 0.508231 0.559456 -0.621644 9C 1pz -0.111284 -0.050602 -0.022234 0.173254 0.040642 -0.047161 9C 1px 0.010519 -0.044980 -0.078335 0.055566 -0.088278 0.151858 9C 1py 0.003659 -0.146091 -0.042057 -0.031407 -0.046394 0.061435 9C 2pz 0.740427 1.422096 -0.388977 0.513049 -0.431512 0.517240 9C 2px 0.058869 0.380791 0.292514 0.095275 0.460045 -0.428215 9C 2py 0.119385 1.309705 -0.098929 0.790912 0.060457 0.043876 9C 3pz 0.246201 1.234477 -0.108153 0.041833 -0.133438 0.214250 9C 3px 0.074717 0.299141 -0.046360 -0.025926 -0.060702 -0.065388 9C 3py 0.167630 0.579473 -0.065224 -0.000166 -0.147782 0.138116 9C 1dz2 0.022190 0.015091 -0.002940 0.021768 -0.022320 0.020443 9C 1dxz 0.012803 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30O 1f+1 0.002108 0.002162 0.003669 0.002733 0.004001 0.003354 30O 1f-1 -0.001016 -0.002398 0.001367 -0.003270 -0.000673 -0.001568 30O 1f+2 -0.004217 0.003693 -0.000323 0.002679 -0.004865 0.004943 30O 1f-2 -0.008509 0.001040 -0.014267 0.004563 -0.015254 0.012304 30O 1f+3 0.005862 0.001577 0.006160 -0.000168 0.000731 0.001526 30O 1f-3 -0.007702 -0.000388 -0.007438 0.005906 -0.005539 0.008451 31O 1s -0.001131 -0.003961 0.001188 -0.000796 0.001345 -0.002747 31O 2s -0.004905 -0.011319 0.001054 0.001325 0.006915 -0.011737 31O 3s 0.066964 0.037859 0.047185 -0.093677 -0.096912 0.144826 31O 4s -0.184261 0.141669 -0.225978 0.512301 0.263210 -0.584414 31O 5s -0.685528 -1.452910 -1.619533 1.292178 2.953989 -2.700323 31O 1pz -0.061064 0.027698 -0.028492 0.010319 -0.014455 -0.025286 31O 1px -0.063130 -0.018659 0.007654 -0.007840 -0.029343 0.002198 31O 1py -0.002050 -0.020965 0.007691 0.031452 -0.036538 -0.027927 31O 2pz -0.062439 -0.037257 -0.154825 0.213467 0.255258 -0.303908 31O 2px 0.136407 -0.011198 0.270034 -0.269679 -0.309229 0.427498 31O 2py 0.121440 0.041786 0.149416 -0.244657 -0.291168 0.354583 31O 3pz -0.415239 -0.159445 0.101487 0.544247 0.642994 -0.333481 31O 3px 0.291785 0.616798 0.323909 -0.679644 -0.953361 1.507996 31O 3py 0.270156 0.122232 -0.190933 -0.534640 0.002735 0.215975 31O 1dz2 0.002020 -0.002759 -0.003008 0.001785 0.000332 0.001464 31O 1dxz 0.002816 -0.000508 -0.002282 0.002387 0.000445 -0.006897 31O 1dyz -0.002494 -0.001074 -0.000168 -0.000254 0.003331 -0.000272 31O 1dx2y2 -0.003174 0.000349 0.002222 -0.001020 -0.002261 0.001528 31O 1dxy 0.000431 0.000648 0.000419 -0.003834 -0.005128 0.006802 31O 2dz2 0.024991 -0.128306 -0.062970 0.181234 0.129591 0.146700 31O 2dxz 0.130938 -0.078375 -0.001736 -0.181099 -0.206635 0.119914 31O 2dyz 0.194444 0.044805 0.190115 -0.114778 -0.265786 0.105303 31O 2dx2y2 0.026799 0.062254 0.090153 0.094887 -0.019653 -0.100181 31O 2dxy 0.205258 0.032900 0.013082 0.068771 0.032730 -0.122987 31O 1f0 0.005383 0.000627 0.004800 -0.012003 -0.013480 0.010550 31O 1f+1 0.003053 -0.001378 0.002381 0.001559 -0.005561 -0.002869 31O 1f-1 -0.001925 0.001644 0.001480 -0.003193 0.001379 0.001155 31O 1f+2 -0.002576 -0.004746 0.001214 0.004909 0.003434 -0.004359 31O 1f-2 -0.008220 -0.003550 -0.008473 0.012339 0.015922 -0.011915 31O 1f+3 0.006270 0.000643 0.005749 -0.000601 -0.002317 -0.000689 31O 1f-3 -0.007520 -0.002109 -0.005165 0.009176 0.004729 -0.007910 32O 1s -0.000243 -0.000244 0.001727 0.000039 0.000084 0.000335 32O 2s -0.000976 -0.000853 0.005864 0.000344 0.000401 0.000923 32O 3s 0.011327 0.006545 -0.043128 -0.007373 -0.005932 -0.002707 32O 4s -0.046002 -0.020570 0.137757 0.024942 0.014807 -0.001989 32O 5s 0.115331 0.047319 -0.471894 -0.000108 -0.026681 -0.035944 32O 1pz -0.012699 -0.011439 0.022429 -0.043466 0.007116 0.030583 32O 1px 0.003787 0.005002 -0.098254 0.001820 0.006361 0.006868 32O 1py 0.003762 0.011322 -0.042311 0.010719 0.025672 -0.008416 32O 2pz 0.029999 -0.007760 0.002274 0.094010 0.004111 -0.016976 32O 2px 0.014953 -0.005239 0.041541 0.017829 -0.012055 -0.005147 32O 2py -0.012979 -0.004889 0.009383 0.006075 -0.018445 -0.003555 32O 3pz -0.238172 0.235695 0.092439 -0.075773 -0.124692 0.051882 32O 3px -0.109488 0.085561 -0.275650 0.052759 -0.051395 0.039635 32O 3py -0.009684 -0.016701 0.027500 -0.016494 -0.110138 0.084097 32O 1dz2 0.002194 0.001031 0.000083 0.001381 -0.000488 -0.002084 32O 1dxz -0.001851 -0.000757 -0.001182 -0.003013 0.001107 0.002783 32O 1dyz -0.003712 0.000269 -0.001573 -0.002232 -0.001398 0.002500 32O 1dx2y2 -0.002193 -0.000344 -0.000524 -0.000619 -0.001051 0.001704 32O 1dxy -0.000737 0.000411 0.002186 -0.000548 0.003495 0.001496 32O 2dz2 -0.034689 0.043374 0.002267 -0.054606 -0.011894 0.021581 32O 2dxz 0.057705 -0.066490 -0.036193 0.089108 -0.015955 -0.055232 32O 2dyz 0.101894 0.026125 0.038528 0.109481 -0.036774 -0.098369 32O 2dx2y2 0.056018 -0.058794 0.176038 -0.030692 0.004829 -0.045711 32O 2dxy 0.028282 0.000491 0.003668 0.068006 0.047498 0.008278 32O 1f0 -0.000808 -0.000677 0.000261 0.001159 0.001275 0.000667 32O 1f+1 -0.000160 -0.001249 -0.000524 -0.002632 -0.000013 0.001410 32O 1f-1 0.000492 -0.001547 0.002832 0.002050 0.000757 -0.000271 32O 1f+2 0.002134 0.000282 -0.000344 0.000392 -0.001431 -0.001809 32O 1f-2 -0.001714 0.000771 0.001947 -0.002658 0.001623 -0.000416 32O 1f+3 -0.000146 -0.000041 -0.001862 -0.000787 -0.000616 0.000827 32O 1f-3 0.001143 0.000310 0.000783 0.001802 0.003356 0.001390 33O 1s -0.001165 0.004415 0.004368 -0.003651 -0.000551 -0.001513 33O 2s -0.004965 0.012840 0.007274 -0.008661 -0.005447 -0.006163 33O 3s 0.063750 -0.044934 0.093564 -0.009713 0.120875 0.062591 33O 4s -0.137554 -0.081075 -0.737913 0.312492 -0.639806 -0.116774 33O 5s -1.802516 1.452233 -1.983152 -0.135086 -2.136266 -1.522082 33O 1pz -0.059953 -0.018690 0.034998 -0.019774 0.018975 -0.030531 33O 1px -0.024872 0.012779 0.055343 -0.006866 0.029091 0.003773 33O 1py 0.021127 -0.032328 0.013714 -0.061694 -0.015984 0.024446 33O 2pz -0.162673 0.096151 -0.396613 0.100977 -0.399426 -0.175495 33O 2px 0.189966 -0.033960 0.499197 -0.096941 0.445063 0.183888 33O 2py -0.044956 0.064770 -0.040062 0.030524 -0.045922 -0.034482 33O 3pz -0.344852 -0.188422 -0.448664 0.387171 -0.358210 -0.096956 33O 3px 0.709729 -0.777369 0.730270 -0.029521 1.218342 0.618194 33O 3py -0.016989 -0.367102 0.046532 0.417190 0.310008 -0.233611 33O 1dz2 0.003327 -0.001305 -0.002561 0.001926 -0.002263 0.001509 33O 1dxz -0.002810 0.002849 -0.004930 0.001923 -0.006970 -0.005105 33O 1dyz 0.001573 0.001161 -0.002292 0.000876 -0.001641 0.000747 33O 1dx2y2 -0.002330 -0.001968 0.006991 0.000563 0.004147 -0.000899 33O 1dxy -0.000941 -0.001154 0.001283 -0.001191 -0.005099 0.000885 33O 2dz2 0.015937 -0.136552 0.026600 -0.043064 -0.050968 0.077565 33O 2dxz 0.087273 -0.015546 0.250412 -0.100266 0.166577 0.133968 33O 2dyz -0.232990 0.003499 -0.002091 -0.080880 0.093815 -0.220304 33O 2dx2y2 -0.030424 -0.060420 -0.040400 0.027663 -0.211658 -0.057196 33O 2dxy -0.050725 -0.066668 0.162651 -0.108202 -0.116379 0.187446 33O 1f0 0.005649 -0.000540 0.006706 -0.002625 0.004428 -0.000320 33O 1f+1 0.006889 0.003021 0.010252 -0.001113 0.004485 0.004152 33O 1f-1 0.001676 0.000768 -0.006357 0.004092 -0.003701 -0.003561 33O 1f+2 -0.008699 0.000465 -0.015878 0.006725 -0.013830 -0.008413 33O 1f-2 0.002310 -0.002058 0.004265 -0.002031 0.000944 0.001903 33O 1f+3 -0.006226 0.003724 -0.011595 0.007983 -0.009314 -0.007011 33O 1f-3 0.003361 0.003361 -0.000885 0.000150 -0.003049 0.003430 34O 1s 0.000459 -0.004335 -0.005729 -0.000838 0.000132 -0.000144 34O 2s -0.002448 -0.015108 -0.011798 -0.001669 -0.003203 0.003690 34O 3s 0.109204 0.121540 -0.059897 -0.015226 0.089960 -0.125934 34O 4s -0.502028 -0.307302 0.702105 0.170870 -0.372533 0.687959 34O 5s -1.658735 -2.755470 1.025254 -0.270639 -1.599478 2.467440 34O 1pz -0.055732 0.014922 -0.044358 0.007693 0.030430 0.017912 34O 1px -0.009285 0.018071 0.014228 -0.015039 -0.014243 0.030514 34O 1py -0.008713 -0.012097 0.068093 0.035063 0.010814 0.050254 34O 2pz 0.061967 -0.034137 -0.026540 0.009706 -0.001175 -0.036565 34O 2px -0.447296 -0.437502 0.487563 0.047543 -0.396048 0.661527 34O 2py 0.078368 0.134167 -0.093592 -0.016705 0.091175 -0.149610 34O 3pz -0.132677 0.638520 0.164994 0.038351 -0.208277 -0.439015 34O 3px -0.821453 -1.192253 0.600282 0.100292 -0.797104 1.277277 34O 3py 0.256522 -0.502236 -0.185478 -0.271207 -0.094612 0.155939 34O 1dz2 0.000169 -0.003349 0.001513 0.000868 -0.001260 0.002847 34O 1dxz 0.000633 -0.001642 0.004096 0.000769 -0.003498 -0.001462 34O 1dyz -0.001094 0.002597 0.000036 -0.001304 -0.000305 -0.005451 34O 1dx2y2 0.001392 0.004231 -0.006408 0.001085 0.003867 -0.007388 34O 1dxy -0.002576 -0.001887 -0.003005 -0.000384 -0.004755 -0.000002 34O 2dz2 0.210561 -0.015010 -0.038882 0.053486 0.048863 -0.224104 34O 2dxz -0.130384 -0.003239 0.103921 0.058306 -0.332724 -0.179306 34O 2dyz 0.147154 0.068879 0.208604 0.019986 0.068643 -0.052620 34O 2dx2y2 -0.043746 -0.136981 0.215494 0.085298 -0.279437 0.235068 34O 2dxy 0.067081 -0.003414 -0.070880 0.082288 -0.008940 -0.038601 34O 1f0 -0.001502 -0.004785 0.000258 0.003204 0.000505 0.003149 34O 1f+1 0.013095 0.008798 -0.014891 -0.001299 0.015760 -0.013037 34O 1f-1 -0.001598 0.000150 0.002721 -0.003402 -0.003050 0.002666 34O 1f+2 0.001626 0.002740 -0.004351 -0.002058 0.002471 -0.007223 34O 1f-2 -0.004075 0.003872 -0.005866 -0.002173 0.002375 -0.003100 34O 1f+3 0.015217 0.011176 -0.010609 -0.004779 0.009672 -0.013438 34O 1f-3 -0.011245 -0.003332 0.004683 0.001533 -0.005466 0.006675 35O 1s 0.000613 0.003939 -0.002351 -0.003489 0.001441 0.001229 35O 2s -0.000785 0.011249 -0.003037 -0.006981 0.007602 0.007352 35O 3s 0.064912 -0.037453 -0.074595 -0.048757 -0.125608 -0.115917 35O 4s -0.263453 -0.077228 0.502240 0.552575 0.595953 0.376994 35O 5s -1.684220 1.420844 1.852966 0.058002 2.154398 2.820343 35O 1pz -0.048438 -0.034834 -0.034712 -0.032122 -0.032516 0.021734 35O 1px -0.012580 -0.013607 0.007599 0.022244 0.007271 0.031546 35O 1py 0.012434 -0.029512 0.008575 -0.032682 0.030250 -0.022015 35O 2pz -0.018981 0.037506 0.031055 0.050014 0.075292 0.093183 35O 2px -0.270661 0.040065 0.487032 0.233812 0.555682 0.447243 35O 2py -0.125010 0.060526 0.182747 0.119808 0.259067 0.243737 35O 3pz 0.028248 -0.272214 -0.309238 0.341804 -0.437032 -0.335630 35O 3px -0.790832 0.681340 0.398500 0.611131 1.053421 1.207802 35O 3py -0.208263 -0.118966 0.132513 0.500335 0.003183 0.667779 35O 1dz2 -0.001445 0.000027 0.004662 0.003678 0.003884 0.004431 35O 1dxz 0.002058 0.000994 0.003837 -0.000087 -0.000680 -0.003040 35O 1dyz 0.001714 0.001774 0.001093 0.001328 0.005577 -0.001745 35O 1dx2y2 0.000221 -0.004654 -0.004053 -0.000576 -0.003372 -0.003603 35O 1dxy 0.001592 -0.002361 -0.001042 -0.000901 -0.003418 -0.002187 35O 2dz2 -0.009580 -0.088041 0.017314 -0.151533 -0.099502 -0.164424 35O 2dxz -0.025957 0.075971 0.131963 0.015681 -0.069801 -0.020715 35O 2dyz -0.203420 -0.020497 0.034297 -0.150901 0.066291 0.103597 35O 2dx2y2 -0.066108 -0.040847 0.010541 0.181739 0.214710 -0.050777 35O 2dxy -0.066732 -0.095010 0.152229 0.050087 0.139753 0.336709 35O 1f0 0.004826 0.000113 -0.001844 0.001593 -0.003624 -0.000213 35O 1f+1 0.008856 -0.000573 -0.006279 -0.004596 -0.009018 -0.009013 35O 1f-1 0.004101 -0.003634 -0.001652 -0.000627 -0.002285 -0.003408 35O 1f+2 -0.002294 -0.004702 0.003671 -0.004704 -0.002016 0.001049 35O 1f-2 -0.000176 -0.000724 0.005467 0.000796 0.004506 0.003858 35O 1f+3 0.002277 -0.002933 -0.002177 -0.005296 -0.007073 -0.004631 35O 1f-3 0.010179 0.000402 -0.015352 -0.010823 -0.013181 -0.021242 354 355 356 357 358 359 1.95928 1.97272 1.98019 2.02054 2.02366 2.02836 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.001481 -0.000446 0.000061 -0.000672 -0.001057 0.001185 0Cu 2s -0.006071 0.000976 0.000006 0.002914 0.001337 -0.001495 0Cu 3s 0.009948 -0.004414 0.000841 -0.004267 -0.012078 0.013528 0Cu 4s 0.056360 -0.005052 -0.000771 -0.030274 0.002413 -0.003187 0Cu 5s -0.195896 0.025826 0.008650 0.408187 0.028883 -0.045227 0Cu 6s 0.288164 -0.067400 -0.033216 -0.457588 -0.037794 0.002799 0Cu 1pz 0.012090 0.004943 -0.001190 -0.001958 0.002740 -0.022417 0Cu 1px -0.038343 0.005549 -0.000231 0.008565 -0.005047 -0.008378 0Cu 1py 0.004216 0.003406 -0.000771 0.000984 0.021840 0.002646 0Cu 2pz -0.043273 -0.019462 0.003911 0.006770 -0.009403 0.085117 0Cu 2px 0.137044 -0.020152 0.000758 -0.031054 0.019453 0.031269 0Cu 2py -0.020946 -0.013253 0.002393 -0.003831 -0.083621 -0.008605 0Cu 3pz 0.051813 0.039787 0.000161 -0.008003 0.007640 -0.145144 0Cu 3px -0.160696 0.026751 0.000407 0.041890 -0.035287 -0.048740 0Cu 3py 0.080029 0.025305 0.002527 0.009223 0.150193 0.001255 0Cu 1dz2 0.015951 -0.045259 0.030338 0.003514 -0.001569 -0.008834 0Cu 1dxz 0.022467 -0.023328 0.013908 0.000274 0.001268 -0.004195 0Cu 1dyz 0.001873 0.030484 -0.012702 -0.000954 -0.003496 0.006994 0Cu 1dx2y2 -0.037002 -0.028472 0.022439 -0.005779 -0.002776 -0.000215 0Cu 1dxy -0.003779 0.001770 0.003198 -0.000020 0.003524 -0.000375 0Cu 2dz2 0.000654 0.010649 0.002818 0.001780 -0.003540 -0.006150 0Cu 2dxz 0.002772 -0.007809 -0.004313 0.003015 -0.000653 0.012822 0Cu 2dyz 0.000281 0.028567 0.016248 0.002531 0.000366 0.007106 0Cu 2dx2y2 -0.003123 0.001446 -0.000554 -0.002235 0.008567 0.001204 0Cu 2dxy 0.001054 0.009489 0.003310 -0.002622 -0.015695 0.004643 0Cu 3dz2 -0.070548 0.017501 -0.098845 -0.002918 0.037227 0.078458 0Cu 3dxz -0.110702 0.136655 -0.004050 -0.014557 0.005153 -0.088234 0Cu 3dyz 0.000354 -0.406887 -0.054737 -0.013992 0.032040 -0.079092 0Cu 3dx2y2 0.178038 0.060860 -0.061480 0.004545 -0.048959 -0.015903 0Cu 3dxy -0.009012 -0.126310 -0.013330 0.006831 0.117918 -0.030394 0Cu 4pz -0.032955 -0.159079 -0.091663 0.084990 -0.013401 0.363062 0Cu 4px 0.079834 -0.038938 -0.029888 -0.116100 0.110212 0.094240 0Cu 4py -0.596738 -0.081305 -0.113642 -0.108053 -0.487619 0.079545 0Cu 4dz2 -0.316242 0.149159 -0.170997 0.135605 0.074672 0.188855 0Cu 4dxz -0.411109 0.092010 0.165135 -0.051522 0.003040 -0.407777 0Cu 4dyz -0.122283 0.814751 -0.530518 -0.017624 -0.253089 0.013728 0Cu 4dx2y2 0.703379 -0.044549 -0.056288 -0.233520 -0.296662 -0.043737 0Cu 4dxy 0.042043 0.247342 -0.052999 -0.014221 0.262221 -0.139723 0Cu 1f0 0.003610 0.000888 0.000546 -0.001863 0.003114 -0.000994 0Cu 1f+1 0.000043 -0.000194 -0.000699 0.001186 0.001211 -0.001246 0Cu 1f-1 0.005278 0.003595 0.002455 0.000878 0.001304 -0.004580 0Cu 1f+2 -0.000869 -0.000215 0.001227 0.002205 0.002077 0.001931 0Cu 1f-2 0.005800 -0.002872 -0.003182 0.001064 0.004020 -0.001190 0Cu 1f+3 -0.005477 0.000165 -0.000671 0.002681 -0.002899 -0.001515 0Cu 1f-3 0.004554 0.002502 0.001938 0.001830 0.001920 -0.000023 1Cu 1s -0.001784 0.000559 0.000179 -0.000591 0.001137 -0.001293 1Cu 2s 0.006607 -0.001253 -0.000237 0.002790 -0.001666 0.001618 1Cu 3s -0.013159 0.005469 0.002032 -0.003386 0.012611 -0.014791 1Cu 4s -0.057736 0.006445 0.000331 -0.030016 0.000812 0.003528 1Cu 5s 0.234468 -0.044345 0.001925 0.406217 -0.077187 0.047025 1Cu 6s -0.309697 0.087688 -0.022329 -0.440618 0.082814 0.000945 1Cu 1pz 0.012672 0.004833 0.002079 0.002035 0.002540 -0.023010 1Cu 1px -0.038045 0.005714 0.001567 -0.008893 -0.003845 -0.008330 1Cu 1py 0.003911 0.002585 0.001493 0.001978 0.021303 0.003077 1Cu 2pz -0.045129 -0.018901 -0.007410 -0.006958 -0.008786 0.087009 1Cu 2px 0.136054 -0.020695 -0.005595 0.032416 0.015090 0.031041 1Cu 2py -0.019639 -0.010367 -0.005149 -0.007521 -0.081654 -0.010246 1Cu 3pz 0.051035 0.037292 0.006948 0.007432 0.007273 -0.145088 1Cu 3px -0.160734 0.026969 0.005846 -0.045168 -0.029616 -0.047818 1Cu 3py 0.076435 0.023363 0.002377 0.011337 0.148073 0.003920 1Cu 1dz2 -0.016181 0.038584 0.036361 0.005092 0.000443 0.007269 1Cu 1dxz -0.022002 0.020341 0.017294 0.001161 0.000040 0.004746 1Cu 1dyz -0.002459 -0.028092 -0.017341 -0.001734 0.003870 -0.004588 1Cu 1dx2y2 0.036866 0.023965 0.025946 -0.004763 0.004034 -0.000753 1Cu 1dxy 0.004348 -0.002416 0.002761 -0.000808 -0.002998 0.003205 1Cu 2dz2 -0.000617 -0.011193 0.000842 0.001517 0.003575 0.002701 1Cu 2dxz -0.003787 0.007905 -0.002985 0.002963 0.000260 -0.013308 1Cu 2dyz -0.000728 -0.030640 0.011485 0.000763 -0.000801 -0.010098 1Cu 2dx2y2 0.003143 -0.002115 -0.000869 -0.003256 -0.008347 -0.002519 1Cu 2dxy -0.000919 -0.009532 0.001980 -0.000981 0.016115 -0.006294 1Cu 3dz2 0.070088 0.001814 -0.096178 -0.005047 -0.037891 -0.054951 1Cu 3dxz 0.120913 -0.128283 -0.025970 -0.018262 -0.005241 0.090648 1Cu 3dyz 0.008907 0.411043 0.011345 0.004109 -0.028876 0.084661 1Cu 3dx2y2 -0.177238 -0.040735 -0.066918 0.009813 0.048894 0.027919 1Cu 3dxy 0.008166 0.123052 0.005401 -0.001885 -0.122870 0.030410 1Cu 4pz 0.018620 -0.141695 0.065620 -0.082363 -0.001422 0.345488 1Cu 4px 0.105949 -0.034348 0.022337 0.130481 0.101789 0.083298 1Cu 4py -0.590223 -0.131582 0.097895 0.036691 -0.514658 0.078715 1Cu 4dz2 0.267071 -0.139848 -0.198009 0.118555 -0.118062 -0.137922 1Cu 4dxz 0.469458 -0.090290 0.140193 -0.049272 0.029033 0.416296 1Cu 4dyz 0.077630 -0.723317 -0.653034 -0.016713 0.254163 0.078510 1Cu 4dx2y2 -0.701893 0.074194 -0.041062 -0.191731 0.339989 0.074571 1Cu 4dxy -0.060900 -0.265446 -0.097750 -0.056348 -0.289952 0.181783 1Cu 1f0 0.003582 0.000911 -0.000414 0.002266 0.002777 -0.000573 1Cu 1f+1 -0.000157 -0.000290 0.000651 -0.001117 0.001291 -0.001860 1Cu 1f-1 0.004866 0.003703 -0.001867 -0.000596 0.001388 -0.003785 1Cu 1f+2 -0.000795 0.000231 -0.001234 -0.001889 0.002241 0.002180 1Cu 1f-2 0.005591 -0.003103 0.002679 -0.000706 0.004071 -0.002324 1Cu 1f+3 -0.005618 0.000091 0.000744 -0.003063 -0.002587 -0.001179 1Cu 1f-3 0.004377 0.002871 -0.001532 -0.001440 0.002135 0.000722 2C 1s 0.003135 -0.002422 0.004549 -0.003929 -0.003216 0.007653 2C 2s 0.008962 -0.009433 0.018215 -0.012742 -0.011774 0.027406 2C 3s 0.130623 0.138264 -0.214310 0.122535 0.203867 -0.356083 2C 4s -1.113432 -0.417503 0.630259 -0.162492 -0.687058 0.893871 2C 5s 0.360006 -0.600944 3.085374 0.783305 0.083817 -0.083694 2C 1pz -0.106070 -0.048331 -0.074064 0.031216 0.015251 -0.156580 2C 1px -0.026693 0.230026 -0.039104 -0.063179 -0.061249 0.009316 2C 1py 0.018867 0.089846 0.075415 0.221799 0.217502 -0.073971 2C 2pz -0.308680 0.069564 0.432837 0.042672 -0.235878 0.543404 2C 2px -0.163758 -0.862801 0.174554 0.157856 0.144942 0.045518 2C 2py -0.480705 -0.372110 -0.005370 -0.477043 -0.658727 0.181120 2C 3pz -0.044070 -0.252531 0.703483 0.042416 -0.168055 0.141502 2C 3px -0.024894 0.089195 0.106441 -0.045737 -0.086741 0.081552 2C 3py 0.017033 -0.054891 0.592142 0.312135 0.154403 0.023081 2C 1dz2 0.028677 -0.004764 -0.008797 -0.006680 -0.014608 -0.010400 2C 1dxz -0.011617 0.012923 -0.006406 -0.000530 -0.008875 -0.018036 2C 1dyz 0.046881 -0.022292 -0.011045 -0.032184 -0.014014 0.042153 2C 1dx2y2 -0.000871 -0.027188 0.010373 0.017116 0.012335 -0.016338 2C 1dxy -0.000635 0.064204 0.002673 -0.008099 0.001424 0.014975 2C 2dz2 -0.162492 0.070425 0.108818 0.110173 0.020200 0.154835 2C 2dxz -0.163546 -0.226461 0.077626 0.065271 0.080685 0.075047 2C 2dyz -0.335095 -0.079810 0.092056 -0.066839 -0.223713 0.078883 2C 2dx2y2 0.068477 0.024893 -0.015140 0.046127 0.083472 0.005349 2C 2dxy -0.093455 -0.189351 0.023687 0.006360 -0.030684 -0.009431 2C 1f0 -0.001726 -0.069602 -0.011592 0.019539 -0.003409 -0.022224 2C 1f+1 -0.000662 0.053386 0.007624 -0.000153 0.005983 0.030397 2C 1f-1 -0.060411 0.037344 -0.014080 0.020304 -0.006739 -0.026846 2C 1f+2 -0.001261 0.040644 -0.010041 -0.008536 -0.013817 -0.027678 2C 1f-2 -0.056595 -0.016372 -0.008848 0.021002 0.006347 -0.032717 2C 1f+3 0.020492 -0.058738 0.001355 -0.011186 -0.014067 0.006711 2C 1f-3 -0.013579 -0.022930 0.013348 0.017280 0.029963 0.015024 3C 1s -0.004278 -0.000224 -0.005261 -0.003537 0.008197 0.005846 3C 2s -0.012412 -0.000954 -0.020762 -0.011211 0.029704 0.020830 3C 3s -0.146005 -0.003419 0.236774 0.095520 -0.401220 -0.283268 3C 4s 1.351458 0.083014 -0.654228 -0.075301 1.072921 0.807141 3C 5s -0.394595 -0.015099 -3.222357 0.711892 0.394789 0.311644 3C 1pz -0.013336 0.147627 -0.041190 0.203169 -0.090839 -0.197472 3C 1px 0.009456 -0.197760 -0.063743 0.069855 -0.030679 -0.117856 3C 1py -0.131881 -0.025414 -0.103092 -0.001794 0.152361 0.041000 3C 2pz 0.543298 -0.470729 -0.076375 -0.405735 0.260916 0.554214 3C 2px 0.177535 0.782637 0.110603 -0.170387 0.100731 0.378095 3C 2py -0.453508 0.040766 0.510443 -0.143461 -0.638825 -0.266638 3C 3pz 0.018781 0.144892 -0.540202 0.286792 0.069990 -0.106774 3C 3px 0.027770 -0.114022 -0.325578 0.090118 0.089780 0.003097 3C 3py -0.015993 0.013678 0.722896 -0.026720 -0.289780 -0.291839 3C 1dz2 0.025707 0.042069 0.013674 -0.008202 0.011528 0.008251 3C 1dxz -0.024842 -0.050084 -0.004446 -0.008101 0.011535 -0.000149 3C 1dyz 0.041085 -0.011123 -0.009065 0.028940 -0.040921 -0.024418 3C 1dx2y2 0.006079 -0.007510 -0.015345 0.009978 0.023330 -0.023668 3C 1dxy 0.037699 -0.000758 -0.008569 0.011428 -0.012419 -0.012384 3C 2dz2 -0.071933 -0.132755 0.029856 -0.080737 -0.081321 0.016892 3C 2dxz 0.128911 0.097636 -0.009133 -0.042602 0.016007 0.099152 3C 2dyz -0.393743 0.123380 0.101429 0.033307 -0.112846 -0.172203 3C 2dx2y2 -0.266138 0.073982 0.136648 -0.122349 -0.201221 0.057297 3C 2dxy -0.152826 -0.214711 0.031538 0.017213 -0.072651 -0.103457 3C 1f0 -0.045248 -0.049211 -0.031056 -0.001406 0.030531 -0.017416 3C 1f+1 0.033707 0.059721 0.004350 0.011031 0.015931 -0.023305 3C 1f-1 0.025747 0.019659 0.018328 0.009159 -0.032385 -0.000381 3C 1f+2 -0.088113 0.006008 -0.014213 -0.026717 0.035706 0.018994 3C 1f-2 -0.012866 -0.035957 0.000727 -0.005437 -0.021503 0.003407 3C 1f+3 0.016232 -0.068759 -0.016548 0.024425 0.001307 -0.029673 3C 1f-3 0.003044 -0.020873 -0.003171 -0.004613 -0.021407 -0.012601 4C 1s 0.003246 0.003411 -0.006011 -0.000680 -0.000933 -0.009674 4C 2s 0.012235 0.012315 -0.018089 0.000225 0.001650 -0.034724 4C 3s -0.077555 -0.276400 0.277778 -0.393101 -0.397093 0.877323 4C 4s 0.050608 1.107069 -0.891973 2.150932 2.064773 -3.811413 4C 5s 0.048809 0.309352 0.260234 0.257311 0.354698 -0.603928 4C 1pz 0.146669 -0.058049 0.092064 -0.060002 0.037587 0.111863 4C 1px 0.210803 0.110760 0.009578 0.043602 -0.008686 0.013998 4C 1py 0.089502 -0.007758 -0.054689 -0.207446 -0.136590 0.130641 4C 2pz -0.645149 0.350587 -0.423519 0.533776 -0.226882 -0.530079 4C 2px -2.091301 -0.957292 0.216660 -0.484345 0.184145 0.245134 4C 2py -0.906889 -0.115562 0.531693 0.983816 0.740748 -0.647973 4C 3pz 0.658622 -0.610285 3.119401 0.398581 -0.131639 0.450722 4C 3px 0.069932 -0.018101 0.664311 0.018590 -0.022065 0.242111 4C 3py 0.333969 -0.369741 2.022994 0.046278 -0.200735 0.331151 4C 1dz2 0.017968 0.009138 0.004716 -0.019127 -0.007020 0.030755 4C 1dxz -0.000564 -0.026001 -0.004825 -0.008147 -0.006041 0.005548 4C 1dyz 0.030310 -0.019454 -0.017829 -0.022663 -0.034665 0.023950 4C 1dx2y2 -0.004721 -0.021676 0.019439 0.016263 0.035633 -0.011451 4C 1dxy -0.005652 0.032008 0.001799 0.000793 0.006102 0.002912 4C 2dz2 0.604653 0.389380 -0.335191 -0.051317 -0.060365 0.253007 4C 2dxz -0.502200 -0.634773 -0.022760 -0.342832 0.013304 0.371115 4C 2dyz 0.279950 0.164977 -0.014320 0.123495 0.260767 -0.286869 4C 2dx2y2 -0.295347 0.109190 -0.006747 0.240064 0.177586 -0.180552 4C 2dxy -0.366160 -0.562948 0.100952 0.118925 0.292654 -0.148202 4C 1f0 0.003304 -0.000992 0.028687 0.030634 0.025067 -0.004257 4C 1f+1 0.005704 -0.017730 0.007577 -0.003638 -0.016692 0.034690 4C 1f-1 0.030327 -0.024353 0.020802 -0.028653 -0.028636 0.052533 4C 1f+2 0.018595 0.021772 0.005602 0.081330 0.063998 -0.087485 4C 1f-2 -0.003167 0.005028 0.040699 0.009158 0.017190 -0.001011 4C 1f+3 0.000922 0.022124 -0.038096 -0.027125 -0.029145 0.021521 4C 1f-3 0.033286 0.002541 0.027956 -0.007413 -0.012461 0.013432 5C 1s -0.004338 -0.000866 0.006072 -0.001450 -0.010832 -0.000866 5C 2s -0.016503 -0.002344 0.018371 -0.002793 -0.038685 -0.007603 5C 3s 0.089016 -0.034805 -0.306839 -0.314463 0.961808 0.512043 5C 4s 0.018465 0.264095 1.020801 1.814761 -4.138055 -2.485325 5C 5s 0.162073 0.164672 -0.140833 0.203075 -0.651331 -0.296851 5C 1pz -0.168494 0.011817 0.039135 -0.202155 0.128172 0.139533 5C 1px 0.083745 -0.176240 -0.006841 -0.036695 0.078423 0.054000 5C 1py 0.247940 -0.030228 0.101403 0.044779 -0.115108 -0.009951 5C 2pz 1.395001 -0.267765 -0.388967 1.086617 -0.630519 -0.683847 5C 2px -1.405372 1.579028 -0.132840 -0.045478 -0.467016 -0.380984 5C 2py -1.827639 0.238361 -0.393302 -0.428666 0.356728 -0.038171 5C 3pz -0.406754 0.000256 -1.830859 0.026120 0.548415 0.594407 5C 3px -0.451352 -0.041000 -1.288580 0.045601 0.286891 0.210721 5C 3py 0.630446 -0.056846 3.217256 -0.352158 -0.927291 -0.769725 5C 1dz2 0.023206 0.012128 0.019924 -0.001931 -0.005139 0.024897 5C 1dxz -0.018957 -0.034999 0.007331 -0.008378 0.008584 0.024802 5C 1dyz 0.019163 0.011516 -0.011982 0.016560 -0.018886 -0.033443 5C 1dx2y2 0.016113 0.003898 -0.004141 0.019093 -0.021107 -0.020325 5C 1dxy 0.017732 -0.029099 -0.012084 0.012681 -0.017656 -0.027823 5C 2dz2 0.181726 -0.414937 -0.212687 -0.049552 0.041600 0.102011 5C 2dxz -0.428271 0.437087 0.065684 -0.285426 0.037544 0.158596 5C 2dyz -0.030670 0.384713 0.037084 -0.249503 0.372002 0.344607 5C 2dx2y2 0.058002 0.544815 -0.196098 0.153361 -0.476561 -0.169651 5C 2dxy 0.938853 -0.704614 -0.105571 0.197586 0.094948 0.013746 5C 1f0 -0.000043 0.024593 -0.000618 0.009954 -0.030595 -0.018940 5C 1f+1 0.020623 -0.015075 -0.035316 -0.002009 0.018388 0.008881 5C 1f-1 -0.012826 0.003710 -0.043935 0.066910 -0.058438 -0.065427 5C 1f+2 0.007625 -0.016117 0.044250 0.009543 -0.025101 -0.009836 5C 1f-2 0.046247 0.001100 0.011068 0.050526 -0.070757 -0.050468 5C 1f+3 0.002554 -0.006720 -0.020791 -0.014241 0.054427 0.032249 5C 1f-3 0.018522 0.003592 0.005874 0.005014 -0.037016 -0.021823 6C 1s 0.004561 0.000096 0.006148 -0.000046 0.010962 -0.001171 6C 2s 0.017152 0.000046 0.018540 0.002299 0.038841 0.001026 6C 3s -0.111161 0.083154 -0.298429 -0.441748 -0.924415 -0.369657 6C 4s 0.079980 -0.444302 0.969998 2.357483 3.929249 1.932071 6C 5s -0.170848 -0.154808 -0.165691 0.295235 0.614287 0.293470 6C 1pz -0.168198 0.008195 -0.035063 0.220080 0.101214 0.123659 6C 1px 0.091270 -0.163696 -0.021466 0.038315 0.086031 0.038683 6C 1py 0.248462 -0.009359 -0.107488 -0.059841 -0.107361 0.020806 6C 2pz 1.416688 -0.239185 0.331694 -1.181173 -0.451654 -0.638392 6C 2px -1.508175 1.385244 0.387153 0.056700 -0.644111 -0.346334 6C 2py -1.847820 0.125408 0.442267 0.477655 0.271458 -0.071130 6C 3pz -0.328078 -0.230497 1.814772 0.046023 0.570973 0.012155 6C 3px -0.387157 -0.230303 1.278040 -0.008132 0.277664 -0.161838 6C 3py 0.493736 0.359625 -3.197683 0.228854 -0.990717 0.188790 6C 1dz2 -0.021779 -0.015345 0.018751 -0.001664 0.005428 -0.021637 6C 1dxz 0.017173 0.033525 0.011926 -0.009459 -0.007845 -0.024942 6C 1dyz -0.019844 -0.009908 -0.013597 0.018720 0.016765 0.032268 6C 1dx2y2 -0.017670 -0.004024 -0.004381 0.021890 0.018123 0.024639 6C 1dxy -0.018993 0.030713 -0.007684 0.016086 0.016973 0.029784 6C 2dz2 -0.215574 0.418918 -0.145649 -0.051471 -0.054119 -0.136400 6C 2dxz 0.462062 -0.416037 -0.000880 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0.065892 -0.036913 -0.062233 0.059146 32O 1dz2 0.002862 -0.000107 0.001182 0.000302 -0.000020 0.001965 32O 1dxz 0.002716 0.000880 0.000792 0.001846 -0.000600 -0.002251 32O 1dyz -0.000296 -0.000788 -0.000138 0.000232 -0.001268 -0.001350 32O 1dx2y2 -0.004544 0.000632 0.001703 -0.001244 -0.001446 -0.000562 32O 1dxy 0.000111 0.000076 -0.000153 -0.000293 0.002467 -0.001027 32O 2dz2 -0.065440 -0.031201 -0.011428 0.007753 -0.022404 -0.037245 32O 2dxz -0.005389 0.038655 0.025322 0.005847 0.032819 0.067801 32O 2dyz 0.009336 -0.007822 -0.002383 -0.017257 0.045421 0.068969 32O 2dx2y2 -0.045460 0.037142 -0.010571 -0.059686 0.058003 -0.024483 32O 2dxy 0.032977 -0.015378 -0.013886 -0.010403 0.051937 0.025057 32O 1f0 -0.008186 0.000871 0.002358 -0.001922 0.001299 -0.000790 32O 1f+1 0.004778 0.000236 -0.001108 0.001957 -0.001095 -0.000919 32O 1f-1 -0.009649 0.000073 0.001841 -0.002836 0.001810 -0.003112 32O 1f+2 0.005951 -0.000709 -0.000808 0.001175 -0.000828 0.001903 32O 1f-2 -0.004222 0.001111 -0.000553 -0.002542 0.002618 0.000697 32O 1f+3 0.001515 0.000307 0.001168 0.000829 -0.001047 -0.000200 32O 1f-3 0.005874 -0.000275 0.000224 0.002068 0.001166 -0.000996 33O 1s -0.001732 0.000463 0.001344 0.003714 -0.005488 -0.001158 33O 2s -0.002525 0.004121 0.005807 0.008920 -0.014563 -0.005950 33O 3s -0.044037 -0.085089 -0.072787 0.012857 0.027525 0.095951 33O 4s 0.262729 0.427272 0.316298 -0.249220 0.130382 -0.340001 33O 5s 1.704804 1.025255 -0.360058 -1.380835 0.615384 -1.427327 33O 1pz 0.012108 -0.026334 -0.024866 -0.044444 0.036147 -0.040847 33O 1px -0.026146 -0.015313 0.005357 0.028397 -0.033789 -0.017082 33O 1py -0.017768 0.037526 0.001114 0.008865 0.044049 0.019629 33O 2pz 0.208352 0.265259 0.105604 -0.167939 0.056899 -0.207801 33O 2px -0.291971 -0.291989 -0.167419 0.213816 -0.093084 0.278476 33O 2py 0.001360 -0.028845 0.008555 -0.052283 -0.000580 -0.049791 33O 3pz -0.166157 0.149099 0.062937 -0.477852 0.344204 -0.779027 33O 3px -0.377681 -0.686638 -0.012972 0.554868 -0.185027 0.655043 33O 3py -0.062625 -0.292640 0.212769 0.160244 -0.142847 0.104332 33O 1dz2 0.003513 0.005627 -0.001397 0.002454 -0.004161 0.000653 33O 1dxz 0.002743 0.005741 0.000796 0.000436 -0.001735 -0.000343 33O 1dyz -0.000510 -0.000369 0.004465 0.000932 -0.002702 0.003429 33O 1dx2y2 -0.003170 -0.002136 -0.000620 0.002204 -0.000975 0.001932 33O 1dxy -0.001967 0.002422 -0.003924 -0.002949 0.005654 -0.003693 33O 2dz2 0.145544 0.167797 -0.150712 -0.025243 0.069711 -0.103126 33O 2dxz -0.095647 0.009398 0.027139 0.241626 -0.152559 0.257095 33O 2dyz 0.060308 -0.041702 0.182519 0.067284 -0.047398 0.065095 33O 2dx2y2 0.000096 0.138525 0.134079 -0.049137 0.054306 0.068121 33O 2dxy -0.059743 0.150783 -0.222385 -0.171774 0.259055 -0.246851 33O 1f0 0.001091 0.000290 -0.006354 0.004152 -0.002953 0.006014 33O 1f+1 -0.006113 -0.006093 -0.008606 0.004383 -0.001539 0.005165 33O 1f-1 0.002845 -0.000101 0.000782 -0.002907 0.000635 0.001755 33O 1f+2 0.008479 0.012422 0.004364 -0.012674 0.010422 -0.016994 33O 1f-2 -0.002389 -0.002283 -0.001882 0.001027 0.001519 0.004282 33O 1f+3 0.003114 0.005040 0.001736 -0.004372 0.002109 -0.010126 33O 1f-3 -0.004339 0.000925 0.003356 0.001751 -0.002462 0.003120 34O 1s 0.000553 -0.001218 -0.001161 0.003331 -0.001841 0.006038 34O 2s -0.000546 0.000036 -0.003893 0.008844 -0.008104 0.015823 34O 3s 0.048728 -0.084690 0.030756 -0.013795 0.106975 -0.024713 34O 4s -0.202987 0.549426 -0.123715 -0.071529 -0.354249 -0.178299 34O 5s -1.738867 0.992410 1.198834 -0.796954 -1.646435 -0.910306 34O 1pz -0.017028 0.041398 -0.003099 0.002924 0.005997 -0.035114 34O 1px -0.034814 0.014739 0.024023 -0.039971 -0.004000 -0.042537 34O 1py -0.018208 0.052312 -0.014443 0.027247 0.027525 0.017611 34O 2pz 0.039789 -0.084518 0.005101 -0.022126 0.008938 0.005227 34O 2px -0.336305 0.439688 0.005179 -0.119007 -0.390358 -0.162733 34O 2py 0.037517 -0.099948 -0.037450 0.012443 0.071850 0.018476 34O 3pz 0.295565 -0.300154 -0.324804 0.231209 0.328475 0.167220 34O 3px -0.169431 0.621845 0.386060 -0.332541 -0.934407 -0.509808 34O 3py -0.327156 0.168151 0.158053 0.196909 0.163656 0.228035 34O 1dz2 -0.003155 0.000215 0.000773 -0.003406 -0.002694 -0.005214 34O 1dxz -0.003947 0.000239 -0.005986 0.002827 0.003234 0.005403 34O 1dyz -0.000365 -0.000701 0.001752 0.000611 -0.000950 0.000951 34O 1dx2y2 0.002387 -0.008519 -0.003028 -0.002178 0.002780 -0.001853 34O 1dxy 0.001988 -0.002374 0.000079 -0.000100 0.000184 -0.003407 34O 2dz2 0.029036 -0.194739 0.041990 -0.031868 -0.035472 0.027493 34O 2dxz -0.148551 -0.103319 -0.275575 0.230454 0.228212 0.207348 34O 2dyz 0.069171 0.019634 0.056731 0.047558 0.058704 0.063591 34O 2dx2y2 -0.076595 -0.018291 -0.045776 -0.098737 -0.088491 -0.101149 34O 2dxy 0.110968 -0.035543 -0.175900 0.126431 0.204062 0.106377 34O 1f0 0.001577 0.004164 -0.001733 0.000952 -0.003391 0.000310 34O 1f+1 0.005796 -0.010049 -0.002615 0.005469 0.015370 0.005933 34O 1f-1 -0.002191 0.005642 0.003427 -0.004250 -0.003551 -0.003238 34O 1f+2 -0.000247 -0.002905 0.000085 0.001528 -0.000520 0.003914 34O 1f-2 -0.000392 -0.001075 0.001662 -0.000830 -0.000996 -0.001548 34O 1f+3 0.004411 -0.007512 0.002698 0.007986 0.014745 0.010035 34O 1f-3 -0.007407 0.007336 -0.006727 -0.002810 -0.004069 -0.001358 35O 1s 0.005141 -0.000329 0.000941 0.002959 -0.005004 -0.001658 35O 2s 0.009019 -0.002643 0.002953 0.007836 -0.012425 -0.007261 35O 3s 0.098069 0.049434 -0.016934 -0.011183 0.000523 0.092878 35O 4s -0.817705 -0.314985 0.039235 -0.093885 0.245345 -0.282322 35O 5s -1.804602 -0.122285 -1.357603 -0.672309 1.018552 -1.144150 35O 1pz 0.066819 0.049012 -0.002725 -0.016520 0.010055 -0.034793 35O 1px -0.025465 0.023203 -0.022028 -0.034321 0.028350 0.005725 35O 1py -0.005512 -0.029810 -0.007267 -0.004438 0.044382 0.001807 35O 2pz -0.060662 -0.037323 -0.034355 0.002970 0.005857 -0.029569 35O 2px -0.580986 -0.223077 -0.063141 -0.095812 0.224121 -0.284451 35O 2py -0.260396 -0.036658 -0.028367 -0.079069 0.105780 -0.134601 35O 3pz -0.097843 0.250799 0.217379 -0.119014 0.021567 -0.119008 35O 3px -0.830415 -0.287770 -0.604857 -0.377189 0.573077 -0.749032 35O 3py -0.472517 0.074368 0.130089 0.158405 -0.156381 -0.050554 35O 1dz2 -0.002645 -0.006486 -0.003044 0.002584 -0.001588 -0.000807 35O 1dxz -0.001874 -0.003570 -0.000871 0.000352 -0.002443 -0.001475 35O 1dyz -0.001401 -0.001452 -0.000447 -0.002539 0.002364 0.000482 35O 1dx2y2 0.006685 0.001702 -0.002944 -0.000546 0.001001 -0.001596 35O 1dxy 0.002185 0.001910 0.005922 0.003286 -0.006480 0.004939 35O 2dz2 0.267665 -0.097833 0.005780 0.068985 -0.024118 0.061993 35O 2dxz -0.058828 -0.014170 -0.159359 -0.058152 0.043993 -0.142639 35O 2dyz 0.075700 0.066571 -0.051341 -0.094816 0.151310 -0.175217 35O 2dx2y2 0.049830 -0.090102 -0.270103 -0.233198 0.315630 -0.210982 35O 2dxy -0.271762 -0.017891 0.221413 0.144970 -0.112977 0.162884 35O 1f0 0.002710 0.000952 -0.005823 -0.000723 0.001828 -0.000334 35O 1f+1 0.011583 -0.001794 -0.003472 0.006095 -0.009109 0.006913 35O 1f-1 0.003056 0.001094 -0.001508 0.002224 -0.003213 0.006541 35O 1f+2 0.003114 -0.001050 -0.000945 -0.000841 0.001875 -0.003392 35O 1f-2 -0.004847 -0.003059 0.001715 -0.003219 0.003569 -0.000881 35O 1f+3 0.007364 0.004075 -0.000228 0.000871 -0.003576 0.003686 35O 1f-3 0.021341 0.003276 0.002031 0.005954 -0.009940 0.018111 360 361 362 363 364 365 2.03041 2.04704 2.05851 2.06766 2.07386 2.07568 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000724 0.008965 0.009565 0.006965 0.007013 -0.002166 0Cu 2s -0.001101 -0.011549 -0.015420 -0.009636 -0.009365 0.002948 0Cu 3s 0.007970 0.101947 0.103681 0.078338 0.079426 -0.024433 0Cu 4s 0.001175 -0.025755 0.019001 0.002518 -0.002977 0.000224 0Cu 5s -0.045983 -0.640727 -0.453198 -0.314144 -0.219683 0.040562 0Cu 6s -0.015462 -1.303597 -0.584126 0.246028 0.140352 -0.007519 0Cu 1pz -0.003964 -0.010675 0.007558 -0.019995 0.010233 0.005753 0Cu 1px -0.001275 0.028174 -0.016192 0.005341 0.012227 0.000635 0Cu 1py 0.001787 -0.001459 -0.011428 0.006572 0.017223 -0.006949 0Cu 2pz 0.013451 0.038237 -0.024282 0.066065 -0.036695 -0.020730 0Cu 2px 0.004179 -0.102775 0.058475 -0.019671 -0.044977 -0.001979 0Cu 2py -0.006135 0.003730 0.039476 -0.028055 -0.054939 0.022672 0Cu 3pz -0.007703 -0.042431 0.000262 -0.018872 0.039058 0.023805 0Cu 3px -0.000669 0.136588 -0.070009 0.028715 0.061283 -0.001245 0Cu 3py 0.004394 0.013221 -0.029149 0.073800 -0.003277 -0.003885 0Cu 1dz2 0.007167 -0.015343 -0.010876 0.016919 -0.001723 -0.009711 0Cu 1dxz -0.001003 -0.012113 0.011387 -0.036323 0.007196 -0.009057 0Cu 1dyz -0.017377 -0.006616 0.000643 0.008127 -0.011759 -0.015089 0Cu 1dx2y2 0.003291 0.020831 0.016123 -0.013336 -0.030733 0.002418 0Cu 1dxy -0.004053 0.022177 0.004375 -0.047008 0.033960 -0.024144 0Cu 2dz2 0.018884 0.012930 0.011938 0.008327 0.001566 -0.023095 0Cu 2dxz 0.003580 0.018553 0.014800 0.008109 0.015993 -0.003248 0Cu 2dyz 0.019180 -0.002173 0.005969 -0.002718 -0.010604 -0.031920 0Cu 2dx2y2 0.007718 -0.031636 -0.021070 -0.019838 -0.018887 -0.001201 0Cu 2dxy 0.010118 -0.021956 -0.012955 -0.006412 -0.010409 -0.012313 0Cu 3dz2 -0.130933 -0.005640 -0.072477 -0.101981 -0.015563 0.202603 0Cu 3dxz -0.023681 -0.074196 -0.171518 0.044447 -0.129104 0.055424 0Cu 3dyz -0.037609 0.095550 -0.043343 -0.006613 0.117807 0.349629 0Cu 3dx2y2 -0.059885 0.129793 0.146847 0.179726 0.241901 0.004086 0Cu 3dxy -0.035646 0.066542 0.074510 0.208170 0.000796 0.176371 0Cu 4pz -0.083066 -0.054564 0.297215 -0.609221 0.270180 0.059848 0Cu 4px -0.058382 -0.161641 -0.201968 -0.242416 -0.141372 0.120745 0Cu 4py 0.032093 -0.241426 -0.243321 -0.270908 0.589080 -0.242399 0Cu 4dz2 -0.308595 -0.173013 0.186975 0.331226 0.204145 -0.119509 0Cu 4dxz -0.007566 0.117827 0.420588 0.038679 0.393058 -0.012321 0Cu 4dyz -0.515925 -0.464389 0.074447 -0.027947 0.012213 0.077658 0Cu 4dx2y2 -0.171320 -0.217117 -0.508276 -0.306000 -0.463577 0.250688 0Cu 4dxy -0.190420 -0.198301 -0.189944 -0.088079 0.414413 -0.140278 0Cu 1f0 0.002444 0.001976 0.004163 0.000109 -0.004721 0.002584 0Cu 1f+1 -0.003943 -0.000004 -0.001674 0.001513 -0.000467 -0.000624 0Cu 1f-1 0.003799 0.001054 -0.000929 0.008545 -0.006608 0.002802 0Cu 1f+2 0.001256 -0.002495 0.000827 -0.004470 -0.001544 0.001796 0Cu 1f-2 -0.007522 0.001628 0.000332 0.003594 -0.005629 -0.000446 0Cu 1f+3 0.001432 -0.002475 -0.004788 0.001551 0.002837 -0.000991 0Cu 1f-3 0.004539 -0.001729 -0.001363 0.000370 -0.000803 0.001722 1Cu 1s 0.000389 -0.008768 0.009541 0.007348 0.007205 -0.002143 1Cu 2s -0.000635 0.011231 -0.015314 -0.010188 -0.009631 0.002886 1Cu 3s 0.004211 -0.099810 0.103543 0.082599 0.081572 -0.024232 1Cu 4s 0.001740 0.026219 0.017886 0.002359 -0.003160 0.000803 1Cu 5s -0.026022 0.627543 -0.443487 -0.346097 -0.235629 0.032705 1Cu 6s 0.000918 1.299622 -0.593386 0.198693 0.121191 -0.010407 1Cu 1pz -0.000275 -0.010318 -0.007354 0.018838 -0.008984 -0.005333 1Cu 1px 0.000688 0.027958 0.016205 -0.006671 -0.012289 -0.000623 1Cu 1py -0.001051 -0.001816 0.011432 -0.006511 -0.017376 0.006489 1Cu 2pz 0.002546 0.037193 0.023576 -0.061756 0.032006 0.019222 1Cu 2px -0.001890 -0.101935 -0.058525 0.024560 0.045165 0.001912 1Cu 2py 0.003584 0.005014 -0.039398 0.027790 0.055459 -0.021024 1Cu 3pz -0.018674 -0.043560 0.000121 0.012607 -0.031612 -0.022122 1Cu 3px -0.003768 0.134920 0.070002 -0.035532 -0.061189 0.001509 1Cu 3py -0.002300 0.011754 0.028068 -0.073094 0.002926 0.002114 1Cu 1dz2 0.007945 0.016210 -0.012090 0.017362 -0.001494 -0.008573 1Cu 1dxz -0.000494 0.010476 0.011175 -0.036215 0.007081 -0.007989 1Cu 1dyz -0.018314 0.007220 0.000865 0.007876 -0.011687 -0.013938 1Cu 1dx2y2 0.002206 -0.021957 0.016266 -0.013074 -0.030609 0.002633 1Cu 1dxy -0.004329 -0.022070 0.004786 -0.046670 0.033784 -0.024129 1Cu 2dz2 0.018277 -0.012870 0.011504 0.009781 0.002197 -0.021372 1Cu 2dxz 0.000996 -0.018332 0.014618 0.008780 0.016713 -0.003520 1Cu 2dyz 0.015244 0.002140 0.004827 -0.001344 -0.009146 -0.027690 1Cu 2dx2y2 0.007854 0.030728 -0.021067 -0.021340 -0.019319 -0.000941 1Cu 2dxy 0.008785 0.021599 -0.013620 -0.006522 -0.010165 -0.010660 1Cu 3dz2 -0.129239 0.000695 -0.062405 -0.117390 -0.023022 0.181941 1Cu 3dxz -0.005608 0.078186 -0.169645 0.040947 -0.133157 0.053473 1Cu 3dyz -0.002255 -0.100252 -0.029338 -0.025479 0.100490 0.301662 1Cu 3dx2y2 -0.054085 -0.120276 0.146760 0.186806 0.243033 -0.000210 1Cu 3dxy -0.023220 -0.065888 0.079935 0.202790 -0.003092 0.160139 1Cu 4pz 0.143087 -0.033398 -0.289059 0.610775 -0.284238 -0.051836 1Cu 4px 0.068821 -0.150595 0.203434 0.252473 0.140922 -0.119431 1Cu 4py -0.025508 -0.245863 0.256599 0.264805 -0.591629 0.234842 1Cu 4dz2 -0.361891 0.189521 0.155010 0.369245 0.232862 -0.094826 1Cu 4dxz 0.059787 -0.108077 0.434466 0.041683 0.375954 -0.032188 1Cu 4dyz -0.563979 0.484592 -0.011171 0.100962 0.080351 0.144034 1Cu 4dx2y2 -0.162186 0.213759 -0.531514 -0.279254 -0.453681 0.272992 1Cu 4dxy -0.181570 0.205216 -0.230208 -0.029265 0.441028 -0.098442 1Cu 1f0 -0.002463 0.002108 -0.004130 -0.000238 0.004693 -0.002780 1Cu 1f+1 0.003577 -0.000069 0.001493 -0.001401 0.000652 0.000797 1Cu 1f-1 -0.004385 0.000893 0.000969 -0.008767 0.006680 -0.003029 1Cu 1f+2 -0.000888 -0.002255 -0.000738 0.004556 0.001422 -0.001950 1Cu 1f-2 0.007054 0.001536 -0.000577 -0.003326 0.005847 0.000907 1Cu 1f+3 -0.001689 -0.002586 0.004805 -0.001579 -0.002772 0.000957 1Cu 1f-3 -0.004367 -0.001664 0.001411 -0.000386 0.000744 -0.001957 2C 1s 0.012213 0.001326 -0.005903 -0.004471 -0.001766 0.014239 2C 2s 0.045838 0.003919 -0.019681 -0.015615 -0.005720 0.051307 2C 3s -0.590495 0.023344 0.053289 0.141114 0.067711 -0.409744 2C 4s 1.719673 -0.283430 0.413571 -0.316648 -0.250055 0.449583 2C 5s 5.395343 -0.211738 1.195754 0.221717 0.957972 1.870845 2C 1pz -0.230770 -0.069582 0.125357 0.110648 -0.024799 -0.147821 2C 1px -0.099832 0.121646 -0.018967 -0.095920 0.190024 -0.058336 2C 1py 0.002796 0.013786 0.045214 -0.033248 0.024077 -0.211024 2C 2pz 1.154007 -0.068707 0.081677 -0.255384 -0.066836 0.129221 2C 2px 0.391448 -0.126813 0.210533 -0.002712 -0.325623 0.044797 2C 2py 0.198303 -0.078836 0.101573 -0.025778 -0.093319 0.484046 2C 3pz 1.459215 -0.118336 0.390764 0.108916 0.189210 0.522820 2C 3px 0.289539 0.019067 0.004964 -0.097448 0.236199 0.124890 2C 3py 0.897262 -0.077388 0.331677 -0.046965 0.118863 0.032777 2C 1dz2 -0.033891 0.021452 -0.044868 -0.037558 -0.005424 0.042330 2C 1dxz -0.028198 -0.018151 -0.028741 0.023435 -0.020175 0.031264 2C 1dyz 0.003095 0.013431 -0.040331 -0.028659 -0.021148 0.042104 2C 1dx2y2 0.021504 0.000647 0.017896 -0.006317 0.001663 -0.004362 2C 1dxy 0.018122 -0.016783 -0.023399 0.030861 -0.013093 0.007333 2C 2dz2 0.429537 -0.101286 0.170149 0.047759 -0.017644 -0.212469 2C 2dxz 0.225281 0.050605 0.162532 -0.142488 -0.038905 -0.105894 2C 2dyz 0.238422 -0.057957 0.225534 0.034618 0.078179 -0.024454 2C 2dx2y2 -0.015851 0.053051 -0.033259 -0.022514 0.056668 -0.092025 2C 2dxy 0.054670 -0.040774 0.142499 -0.029583 -0.080746 -0.014256 2C 1f0 -0.015405 -0.006806 0.022219 -0.016977 -0.002043 -0.013745 2C 1f+1 0.023774 0.005264 -0.020819 0.002071 -0.007568 -0.002581 2C 1f-1 -0.052710 -0.020665 0.025797 0.019933 -0.011853 -0.057943 2C 1f+2 -0.020418 0.002896 -0.026503 0.013564 0.003547 0.027597 2C 1f-2 -0.032136 0.001899 0.057192 0.020735 0.028672 -0.078857 2C 1f+3 -0.005792 0.020475 -0.045534 -0.043892 -0.014539 0.077189 2C 1f-3 0.031781 -0.010647 0.058116 0.021529 0.010295 -0.077552 3C 1s -0.011626 -0.001310 -0.006343 -0.004385 -0.007771 -0.011572 3C 2s -0.043611 -0.004023 -0.020968 -0.015328 -0.027230 -0.042005 3C 3s 0.548518 -0.010672 0.064157 0.100113 0.213781 0.336529 3C 4s -1.589916 0.215785 0.396783 -0.065346 -0.272218 -0.335547 3C 5s -5.396035 0.506144 1.044056 0.914415 0.438684 -2.221908 3C 1pz -0.017593 0.009570 0.012214 0.092927 0.082157 0.149423 3C 1px -0.040266 0.147234 0.104390 -0.087516 0.005938 0.150984 3C 1py -0.250194 0.021524 -0.105167 -0.060109 -0.114820 -0.098846 3C 2pz -0.133288 -0.014731 0.127325 -0.267959 -0.132395 -0.364398 3C 2px -0.051637 -0.201208 -0.046055 0.232898 -0.229488 -0.236062 3C 2py 1.177092 -0.197116 -0.134855 0.031467 0.111447 0.034141 3C 3pz -0.797064 0.096037 0.245128 0.198920 0.109955 -0.096281 3C 3px -0.560788 0.154699 0.239130 -0.022002 0.074160 -0.074559 3C 3py 1.400346 -0.117195 -0.317260 -0.253686 -0.103815 0.639824 3C 1dz2 0.006038 0.015797 0.026206 0.025251 -0.009801 0.016901 3C 1dxz 0.015337 -0.018294 -0.024983 -0.025920 0.020852 -0.012276 3C 1dyz 0.008541 -0.000876 0.033115 0.016553 0.050384 0.016955 3C 1dx2y2 -0.042311 0.005857 0.027359 0.030632 0.064073 0.025566 3C 1dxy -0.015851 0.023207 0.043928 0.021766 -0.000276 0.020648 3C 2dz2 0.189573 -0.017657 -0.085591 -0.186840 -0.015156 -0.113470 3C 2dxz -0.022908 -0.048456 0.052513 0.097410 -0.097520 -0.078396 3C 2dyz 0.178732 -0.034474 -0.215007 -0.008615 -0.161653 0.035283 3C 2dx2y2 0.410710 -0.123550 -0.145666 -0.035588 -0.194370 -0.169878 3C 2dxy 0.170579 -0.057451 -0.164618 -0.131899 0.105069 -0.049688 3C 1f0 -0.050754 0.003678 -0.008579 0.006998 0.027926 -0.009370 3C 1f+1 -0.020086 0.030575 0.064128 0.074940 0.060393 0.071222 3C 1f-1 0.020198 0.005037 0.023727 0.011290 0.012755 0.024994 3C 1f+2 -0.042807 -0.008817 -0.059953 -0.036462 -0.052964 -0.065656 3C 1f-2 0.006413 -0.019303 -0.010160 -0.002541 0.005900 -0.028322 3C 1f+3 -0.001197 0.005816 0.025130 0.001276 0.060510 0.044603 3C 1f-3 0.013616 0.001871 0.020105 0.003203 0.026215 0.008738 4C 1s -0.012905 0.002102 -0.004281 0.006500 0.007165 -0.000147 4C 2s -0.041383 0.006676 -0.013213 0.022901 0.025177 -0.002042 4C 3s 0.922013 -0.162099 0.037211 -0.046079 -0.028941 0.391851 4C 4s -3.676400 0.737859 0.321669 -0.767350 -0.906275 -2.033659 4C 5s -0.142198 0.297915 -0.630114 -1.083949 -0.962170 1.186340 4C 1pz 0.198816 0.055685 -0.063077 -0.066375 0.017081 0.106311 4C 1px 0.048038 -0.112644 -0.018516 0.085081 -0.065674 0.070711 4C 1py 0.110052 -0.012906 -0.025171 0.027009 -0.000745 0.149388 4C 2pz -0.323890 -0.910365 0.619666 0.355544 -0.897849 -0.704430 4C 2px -0.062666 2.630109 0.287594 -1.861815 1.548410 -0.512915 4C 2py -0.344514 0.517631 0.381258 -0.641494 0.017654 -0.791185 4C 3pz 5.804440 -0.327411 0.225833 -0.514273 0.238020 3.459825 4C 3px 1.130989 0.843350 -0.007544 -0.286140 0.447939 0.590473 4C 3py 3.911859 0.155616 0.084219 -0.375080 0.359963 2.441304 4C 1dz2 -0.028225 0.018964 -0.033881 -0.018355 -0.000008 0.036065 4C 1dxz -0.022381 -0.017338 -0.011599 -0.001474 -0.038598 0.013588 4C 1dyz -0.002045 0.008422 -0.041751 -0.029723 -0.026778 0.034799 4C 1dx2y2 -0.002062 -0.000702 0.015819 0.013223 0.009170 -0.002250 4C 1dxy -0.000205 -0.017019 -0.015941 0.015254 -0.008769 -0.002014 4C 2dz2 0.144964 -0.426864 -0.237898 0.475573 -0.115250 0.058218 4C 2dxz 0.111403 0.812324 0.100772 -0.566751 0.479574 -0.018363 4C 2dyz -0.474131 0.065702 -0.233287 0.046089 -0.039729 0.222522 4C 2dx2y2 0.192652 -0.007496 0.208226 -0.212613 -0.286672 -0.327499 4C 2dxy -0.098227 0.781735 0.097922 -0.717975 0.329603 -0.207945 4C 1f0 0.015351 0.012773 -0.013024 -0.011227 0.005943 0.015426 4C 1f+1 0.042103 -0.015533 -0.013036 0.010825 0.020788 0.034630 4C 1f-1 0.082350 -0.017335 -0.000881 0.014666 0.007049 0.038188 4C 1f+2 -0.070184 -0.029390 -0.010556 0.010430 -0.045516 -0.039157 4C 1f-2 0.032490 0.009023 0.008743 -0.012800 0.004159 0.004277 4C 1f+3 -0.000542 -0.044507 -0.002456 0.042623 -0.042008 0.021244 4C 1f-3 0.042249 -0.047255 0.000810 0.040259 -0.023854 0.010548 5C 1s 0.011953 -0.004467 -0.002096 0.002529 0.002152 -0.003060 5C 2s 0.037798 -0.013571 -0.006281 0.010527 0.009546 -0.009400 5C 3s -0.773355 0.106902 0.006575 0.044391 -0.100913 -0.359421 5C 4s 2.949613 -0.142452 0.219980 -0.811077 0.064972 2.364180 5C 5s 0.011821 -0.279701 -0.739728 -1.094349 -1.225489 -0.526324 5C 1pz -0.072338 -0.021342 -0.015355 0.012965 -0.074908 -0.121403 5C 1px -0.057715 0.010001 -0.055118 -0.033697 0.121598 -0.071293 5C 1py 0.187535 -0.003357 0.079784 0.004881 0.075195 0.094400 5C 2pz 0.205013 -0.200767 0.046500 -0.047420 0.678828 0.467351 5C 2px -0.049205 1.167186 0.950369 -0.297256 -1.786658 1.191649 5C 2py -0.276827 0.074599 -0.509246 0.033756 -0.499540 -0.705641 5C 3pz -3.434947 -0.018992 -0.040712 0.104184 -0.446522 -2.167186 5C 3px -2.243954 0.545956 0.084914 -0.236624 -0.502827 -1.074651 5C 3py 5.716853 -0.150341 -0.025977 -0.063132 0.795306 3.277080 5C 1dz2 -0.013969 0.010787 0.010999 0.006502 -0.004060 0.022614 5C 1dxz 0.002027 -0.022513 -0.017908 -0.017170 0.000684 -0.012531 5C 1dyz 0.000901 0.002391 0.034414 0.032226 0.035828 0.005489 5C 1dx2y2 -0.031035 -0.005029 0.024337 0.041242 0.038395 0.007466 5C 1dxy -0.014490 0.026221 0.031345 -0.002514 0.030774 0.023644 5C 2dz2 0.193543 -0.243208 -0.137675 -0.013767 0.288141 -0.375050 5C 2dxz 0.215652 0.199112 0.060031 -0.018020 -0.416909 -0.163166 5C 2dyz -0.374254 0.212950 0.320953 0.221080 -0.274729 0.168618 5C 2dx2y2 0.049273 0.239684 0.336518 -0.107691 -0.555688 0.349405 5C 2dxy -0.142028 -0.161248 -0.071599 -0.194319 0.816348 -0.032682 5C 1f0 0.023035 0.024848 0.016062 -0.017238 -0.015110 0.031323 5C 1f+1 -0.028884 -0.017035 -0.008617 0.034875 0.027359 -0.018490 5C 1f-1 0.004658 0.004741 -0.013098 -0.007481 -0.005315 0.025417 5C 1f+2 0.059869 -0.023079 -0.012793 -0.004766 0.009595 0.011589 5C 1f-2 0.058110 -0.020461 -0.010807 -0.009974 0.026712 0.025235 5C 1f+3 -0.054536 -0.015927 -0.012175 0.007699 0.024849 -0.057401 5C 1f-3 0.033092 -0.002186 0.002848 -0.001297 0.021037 0.035655 6C 1s 0.012054 0.004225 -0.002406 0.002812 0.002079 -0.003054 6C 2s 0.038982 0.012881 -0.007291 0.011635 0.009127 -0.009447 6C 3s -0.856281 -0.097762 0.014209 0.023033 -0.082768 -0.346193 6C 4s 3.351908 0.116385 0.218498 -0.737015 -0.021786 2.286163 6C 5s 0.063556 0.275447 -0.743579 -1.112970 -1.220697 -0.520412 6C 1pz 0.099357 -0.023732 0.017525 -0.012408 0.067616 0.113369 6C 1px 0.053589 0.010022 0.046438 0.051063 -0.112710 0.090859 6C 1py -0.190442 -0.000720 -0.077971 -0.004824 -0.073953 -0.087665 6C 2pz -0.366030 -0.201325 -0.085871 0.102959 -0.611700 -0.399138 6C 2px 0.127827 1.177579 -0.848783 0.050514 1.659403 -1.347517 6C 2py 0.303643 0.092279 0.535474 -0.082301 0.472428 0.642320 6C 3pz 3.472222 -0.103289 0.018420 -0.062186 0.452429 2.173937 6C 3px 2.293737 0.493123 -0.049213 0.156192 0.461335 1.059568 6C 3py -5.755469 -0.011426 0.054017 0.026896 -0.800035 -3.285226 6C 1dz2 -0.017332 -0.010093 0.011053 0.006354 -0.003547 0.021582 6C 1dxz -0.003418 0.022183 -0.018199 -0.018507 0.001767 -0.010697 6C 1dyz 0.006534 -0.001739 0.034708 0.033046 0.034113 0.005154 6C 1dx2y2 -0.027031 0.007040 0.024436 0.041448 0.036949 0.007636 6C 1dxy -0.009847 -0.025743 0.031252 0.000058 0.030425 0.022014 6C 2dz2 0.186539 0.233708 -0.134398 -0.038160 0.273995 -0.387499 6C 2dxz 0.162109 -0.215714 0.038484 0.023713 -0.388872 -0.123139 6C 2dyz -0.451605 -0.207149 0.311045 0.247485 -0.243263 0.197089 6C 2dx2y2 0.048429 -0.246449 0.314220 -0.044747 -0.534117 0.375343 6C 2dxy -0.090316 0.166932 -0.040012 -0.269164 0.770032 -0.103411 6C 1f0 -0.025050 0.026191 -0.014488 0.013208 0.014011 -0.031542 6C 1f+1 0.029264 -0.018696 0.007855 -0.032502 -0.026215 0.018791 6C 1f-1 -0.015022 0.005684 0.013673 0.004691 0.006523 -0.025562 6C 1f+2 -0.061605 -0.021848 0.012525 0.006719 -0.008334 -0.010528 6C 1f-2 -0.067621 -0.019760 0.010308 0.011036 -0.023961 -0.023945 6C 1f+3 0.058059 -0.016742 0.011023 -0.003881 -0.023987 0.057846 6C 1f-3 -0.036921 -0.002488 -0.003286 0.001760 -0.019800 -0.033991 7C 1s -0.011160 -0.001835 -0.004430 0.006917 0.006952 -0.000119 7C 2s -0.035161 -0.005744 -0.013607 0.024355 0.024300 -0.001961 7C 3s 0.762773 0.148283 0.028733 -0.073001 0.000957 0.396333 7C 4s -2.983608 -0.700753 0.384297 -0.664715 -1.045505 -2.062755 7C 5s -0.048490 -0.376199 -0.620420 -1.108609 -0.938700 1.185528 7C 1pz -0.179174 0.064288 0.058293 0.076616 -0.019124 -0.099785 7C 1px -0.035998 -0.111003 0.030933 -0.095886 0.056290 -0.091872 7C 1py -0.084706 -0.011864 0.026864 -0.027537 -0.001070 -0.153784 7C 2pz 0.243460 -0.944765 -0.578842 -0.427620 0.908064 0.668732 7C 2px 0.044141 2.644524 -0.433001 1.965330 -1.472003 0.677547 7C 2py 0.216790 0.524869 -0.415408 0.655091 0.005099 0.829723 7C 3pz -5.643515 -0.209237 -0.226124 0.522294 -0.238314 -3.448016 7C 3px -1.094871 0.860416 -0.037922 0.322996 -0.436494 -0.592191 7C 3py -3.807109 0.232497 -0.103416 0.390989 -0.348939 -2.438941 7C 1dz2 -0.033403 -0.019232 -0.033615 -0.019288 0.002087 0.037126 7C 1dxz -0.022784 0.016738 -0.012268 -0.003172 -0.038328 0.012282 7C 1dyz -0.006649 -0.010242 -0.042469 -0.030966 -0.025277 0.035313 7C 1dx2y2 -0.000553 0.001483 0.015697 0.013879 0.008445 -0.002021 7C 1dxy 0.000519 0.017289 -0.015162 0.014187 -0.009110 -0.003868 7C 2dz2 0.072487 0.431011 -0.270372 0.495558 -0.090686 0.097497 7C 2dxz 0.083365 -0.830746 0.151245 -0.614952 0.466777 -0.092275 7C 2dyz -0.419633 -0.067903 -0.222806 0.040850 -0.046217 0.230094 7C 2dx2y2 0.225642 0.008434 0.218877 -0.200405 -0.301242 -0.343413 7C 2dxy -0.048720 -0.794504 0.138898 -0.739572 0.299789 -0.268243 7C 1f0 -0.015918 0.014056 0.012178 0.012838 -0.006696 -0.015737 7C 1f+1 -0.035707 -0.014915 0.014344 -0.009904 -0.022776 -0.035417 7C 1f-1 -0.071972 -0.015790 0.002432 -0.013425 -0.008762 -0.038373 7C 1f+2 0.054930 -0.029839 0.011550 -0.011492 0.046826 0.038062 7C 1f-2 -0.032551 0.009979 -0.009742 0.013530 -0.004412 -0.004705 7C 1f+3 0.004704 -0.045174 0.003693 -0.042879 0.041324 -0.022034 7C 1f-3 -0.038565 -0.047531 0.001875 -0.040645 0.023234 -0.011685 8C 1s -0.012499 0.001474 -0.006258 -0.004722 -0.007605 -0.011331 8C 2s -0.046685 0.004608 -0.020667 -0.016513 -0.026669 -0.041173 8C 3s 0.590493 0.000626 0.059688 0.113226 0.205400 0.330670 8C 4s -1.707420 -0.179492 0.409980 -0.092986 -0.246067 -0.335850 8C 5s -5.367231 -0.359788 1.063193 0.930477 0.416242 -2.258852 8C 1pz -0.015545 0.007136 -0.015583 -0.094248 -0.076235 -0.148332 8C 1px 0.019396 0.149822 -0.102208 0.077944 -0.006460 -0.146851 8C 1py 0.254163 0.018807 0.101735 0.065450 0.112733 0.096185 8C 2pz 0.221084 -0.011434 -0.119863 0.274963 0.120658 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33O 3s -0.102418 0.085080 -0.029571 0.070177 -0.041381 0.003362 33O 4s 0.407219 -0.792031 -0.004099 -0.905368 0.544033 0.377091 33O 5s -1.265887 -1.547096 0.036837 0.160705 1.402432 -1.552788 33O 1pz -0.021921 -0.042897 -0.028462 -0.010642 0.069628 0.041631 33O 1px 0.027841 0.032844 -0.006580 0.001023 -0.036363 0.015897 33O 1py -0.007196 0.021360 0.003382 -0.012201 -0.012931 0.067382 33O 2pz 0.102967 -0.296738 0.044307 -0.209965 0.219333 0.012577 33O 2px -0.171597 0.425124 -0.025441 0.383751 -0.301823 -0.066245 33O 2py -0.010479 -0.031413 -0.007112 0.036068 0.058645 -0.046452 33O 3pz 0.352184 -0.986176 -0.398864 -0.579109 1.029324 0.539114 33O 3px 0.411483 0.923131 0.046851 0.099224 -0.821863 0.223826 33O 3py 0.121028 -0.150182 -0.236167 -0.231509 0.094974 0.596990 33O 1dz2 0.003146 0.004982 0.005169 0.001794 -0.004108 0.000229 33O 1dxz -0.002747 -0.002125 -0.000098 -0.000548 -0.002347 0.000436 33O 1dyz 0.002575 0.004815 0.005719 0.005284 -0.002894 -0.002440 33O 1dx2y2 -0.003139 -0.000003 -0.001681 0.001716 0.000012 0.003222 33O 1dxy -0.000487 -0.000621 -0.000039 0.002736 0.001176 -0.000141 33O 2dz2 0.022855 0.014987 0.035499 0.099387 0.058134 0.003827 33O 2dxz -0.140291 0.342782 0.083215 0.156337 -0.417273 -0.073995 33O 2dyz 0.008666 0.171816 0.097766 0.298449 -0.080532 -0.069590 33O 2dx2y2 -0.110716 -0.169799 -0.025794 -0.042270 0.168508 0.157185 33O 2dxy 0.151111 0.079144 0.098446 0.131837 -0.026378 -0.139386 33O 1f0 -0.002645 0.009279 0.003774 0.007708 -0.008781 -0.001937 33O 1f+1 -0.009969 0.006022 -0.001539 0.007080 -0.006571 -0.000430 33O 1f-1 -0.000698 -0.002776 0.001135 -0.001297 0.002172 -0.001461 33O 1f+2 0.009702 -0.013516 -0.000467 -0.013055 0.009063 0.008647 33O 1f-2 -0.005829 -0.000503 -0.001173 0.001143 -0.003500 -0.000850 33O 1f+3 0.005940 -0.008790 -0.001903 -0.008712 0.004770 0.001931 33O 1f-3 -0.000707 -0.001660 -0.000449 -0.002143 0.000480 0.000659 34O 1s -0.002074 -0.005278 0.005462 0.001545 -0.001716 0.007128 34O 2s -0.008425 -0.012567 0.013016 0.003531 -0.001924 0.016341 34O 3s 0.098801 -0.010799 0.010742 0.002199 -0.070600 0.048590 34O 4s -0.411957 0.392739 -0.448927 -0.200479 0.506173 -0.801072 34O 5s 1.432699 0.866231 -0.218422 0.846150 1.876643 0.266340 34O 1pz -0.007904 -0.019375 -0.000816 -0.052546 -0.015025 -0.035365 34O 1px 0.036688 0.063959 -0.023667 0.017394 0.042553 -0.046132 34O 1py -0.006944 -0.020632 0.016360 -0.024596 0.047389 0.062422 34O 2pz 0.047746 -0.023852 0.030933 0.076821 -0.040733 0.050790 34O 2px -0.183595 0.195625 -0.196395 -0.036759 0.428586 -0.394873 34O 2py 0.002098 0.000088 0.000311 0.002923 -0.115410 0.036647 34O 3pz -0.149469 0.084974 -0.210164 -0.287002 -0.229305 -0.418861 34O 3px 0.264214 0.630614 -0.557363 0.350521 0.830876 -0.913552 34O 3py 0.540769 -0.461353 0.461428 -0.187582 0.163453 0.740732 34O 1dz2 -0.000337 0.000780 -0.002187 0.003151 -0.000541 0.000467 34O 1dxz -0.001276 -0.003893 0.002296 -0.001322 0.001284 0.001520 34O 1dyz 0.001049 0.003933 -0.005528 -0.001992 -0.000857 -0.002448 34O 1dx2y2 0.000028 0.004037 -0.001483 0.005747 -0.004029 -0.000001 34O 1dxy 0.005556 0.003984 -0.004900 -0.000173 -0.001498 -0.002627 34O 2dz2 -0.110671 -0.122403 0.027855 0.035386 -0.117776 0.229837 34O 2dxz 0.155596 -0.124609 0.008009 -0.086857 -0.065016 0.015231 34O 2dyz 0.056015 0.195569 -0.258346 -0.121110 0.045826 -0.183797 34O 2dx2y2 -0.023647 0.248938 -0.215630 0.131084 0.180236 -0.310606 34O 2dxy 0.144750 -0.059195 -0.020536 -0.188590 -0.039911 0.073358 34O 1f0 -0.003473 0.000453 -0.002752 -0.000577 0.001329 -0.003250 34O 1f+1 0.011070 -0.001802 0.004524 0.003590 -0.008449 0.011044 34O 1f-1 -0.002197 -0.000834 0.001568 -0.004838 0.004356 -0.005171 34O 1f+2 -0.001722 -0.005367 0.002986 0.001503 -0.003499 0.002359 34O 1f-2 -0.000224 0.000972 0.000683 -0.000486 -0.001755 0.002003 34O 1f+3 0.008229 -0.007541 0.008447 -0.000326 -0.004877 0.014522 34O 1f-3 -0.008204 0.000250 -0.000541 0.002306 0.006426 -0.006684 35O 1s 0.001078 -0.002745 0.004968 -0.006188 0.003084 -0.007474 35O 2s 0.006195 -0.003002 0.012402 -0.013300 0.006271 -0.017038 35O 3s -0.101253 -0.106716 -0.002713 -0.062180 0.032360 -0.045273 35O 4s 0.491271 0.683332 -0.351593 0.760494 -0.392483 0.845326 35O 5s -1.506965 2.440974 -0.223069 1.814170 -0.311096 -1.117507 35O 1pz 0.005031 -0.009508 0.014950 -0.008539 -0.030195 0.073161 35O 1px -0.025200 0.073738 -0.009013 0.081610 -0.006234 0.002992 35O 1py -0.006726 0.001187 -0.030853 0.024371 0.016155 0.031321 35O 2pz -0.009119 0.042017 0.002273 0.044320 0.069533 -0.041294 35O 2px 0.202622 0.509503 -0.161041 0.483197 -0.166593 0.340509 35O 2py 0.057387 0.239862 -0.025756 0.214287 -0.074009 0.139543 35O 3pz 0.585943 0.101804 -0.239382 0.124257 -0.427515 0.713362 35O 3px -0.257643 1.475419 -0.394788 1.101579 -0.407482 0.200701 35O 3py 0.023760 0.529417 -0.479755 0.469054 -0.137989 0.518465 35O 1dz2 -0.002072 0.000266 -0.001929 0.000462 0.007356 -0.000215 35O 1dxz 0.003722 -0.002256 0.000197 0.001704 0.003419 -0.000122 35O 1dyz 0.001729 -0.001991 0.004679 -0.000812 0.005511 -0.002212 35O 1dx2y2 -0.000304 -0.000954 0.000799 -0.000914 -0.000721 -0.001372 35O 1dxy 0.001121 -0.003773 0.002095 -0.002357 0.002742 -0.001550 35O 2dz2 -0.135569 -0.243377 0.123335 -0.251482 0.197782 -0.144155 35O 2dxz 0.079323 0.064001 -0.017281 0.137488 -0.052350 0.076321 35O 2dyz 0.081151 -0.058393 0.215230 -0.116602 0.154132 -0.198118 35O 2dx2y2 0.099336 0.327239 -0.045332 0.295341 -0.068296 0.087747 35O 2dxy -0.103383 0.188257 -0.120533 0.196732 0.067272 0.132717 35O 1f0 -0.005571 -0.000831 -0.003149 -0.001537 0.001231 -0.002197 35O 1f+1 -0.004613 -0.011939 0.002135 -0.007574 0.009818 -0.010844 35O 1f-1 -0.004779 -0.002959 0.001629 -0.003199 0.003160 -0.007159 35O 1f+2 0.003289 -0.000528 0.001015 0.000030 0.003734 -0.001635 35O 1f-2 0.004275 0.003092 0.001870 0.006214 0.002886 0.005958 35O 1f+3 -0.003272 -0.006318 0.004164 -0.004393 0.003184 -0.004205 35O 1f-3 -0.013494 -0.014613 0.005006 -0.012894 0.005383 -0.015927 366 367 368 369 370 371 2.08465 2.08517 2.09951 2.10369 2.12505 2.12951 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000622 0.002819 0.001700 0.000602 -0.000080 0.000623 0Cu 2s 0.000490 -0.003136 -0.002961 -0.000644 0.000170 -0.003447 0Cu 3s 0.009286 0.033045 0.018089 0.007072 -0.000793 0.002753 0Cu 4s -0.015610 -0.006058 0.007906 -0.003676 -0.000654 0.038040 0Cu 5s 0.120117 -0.124192 -0.184353 -0.077116 0.001497 -0.345367 0Cu 6s 0.292386 0.286870 -0.121233 -0.324396 0.056339 0.184106 0Cu 1pz 0.020038 -0.007678 0.012256 -0.005441 -0.011026 0.008394 0Cu 1px 0.017840 0.021014 0.003210 -0.004890 0.001769 -0.001242 0Cu 1py -0.005369 -0.002927 0.009776 0.015408 0.008715 0.013796 0Cu 2pz -0.071127 0.032158 -0.044820 0.020568 0.046446 -0.030493 0Cu 2px -0.063245 -0.072959 -0.011312 0.018662 -0.003978 0.005369 0Cu 2py 0.016637 0.007788 -0.036714 -0.059229 -0.031103 -0.049623 0Cu 3pz 0.074342 -0.080341 0.057103 -0.032825 -0.116267 0.033298 0Cu 3px 0.063456 0.059661 0.011163 -0.031094 -0.017469 -0.013778 0Cu 3py 0.008333 0.018859 0.057790 0.110145 0.031225 0.053340 0Cu 1dz2 -0.013707 0.002309 0.017203 -0.000759 -0.039615 -0.015388 0Cu 1dxz 0.002071 0.028383 0.012226 -0.003240 0.053828 -0.006446 0Cu 1dyz 0.011337 0.028366 -0.007692 -0.001123 -0.001974 -0.009380 0Cu 1dx2y2 0.003730 0.012863 0.000444 -0.009010 0.009257 -0.050221 0Cu 1dxy -0.018282 -0.044227 0.001970 0.023405 -0.003489 -0.039785 0Cu 2dz2 -0.010016 0.016475 0.018599 -0.001694 0.005616 -0.015655 0Cu 2dxz 0.001250 0.008123 0.003274 0.004030 -0.007615 0.016012 0Cu 2dyz -0.025544 0.024404 0.042217 0.001082 0.004139 -0.056404 0Cu 2dx2y2 0.001464 -0.005909 -0.000778 0.003195 -0.006708 -0.014412 0Cu 2dxy -0.011619 0.008359 0.008448 -0.012491 0.003140 -0.018080 0Cu 3dz2 0.129696 -0.146333 -0.285162 0.035912 0.115049 0.180555 0Cu 3dxz 0.019347 -0.124388 -0.047377 -0.003344 -0.162828 -0.092452 0Cu 3dyz 0.219842 -0.334444 -0.493897 0.052372 -0.014114 0.464235 0Cu 3dx2y2 -0.000825 -0.021044 -0.024453 0.010133 -0.002006 0.301042 0Cu 3dxy 0.163448 0.070160 -0.157867 0.028068 -0.008879 0.301271 0Cu 4pz 0.229327 0.283272 0.075610 0.138985 0.396679 0.129257 0Cu 4px 0.187399 0.201800 0.026315 0.081618 0.150713 0.013439 0Cu 4py -0.428937 -0.358888 -0.134330 -0.332120 0.164568 0.170574 0Cu 4dz2 -0.422235 0.021703 0.949833 -0.368478 -0.190960 0.442269 0Cu 4dxz 0.561963 0.164300 -0.087102 0.320152 0.090259 -0.537535 0Cu 4dyz -0.319817 0.240887 2.929247 -1.168981 -0.459333 1.388702 0Cu 4dx2y2 -0.013757 0.114398 0.613353 -0.456029 0.033685 0.588241 0Cu 4dxy -0.348437 0.104729 1.298727 0.131567 -0.176441 0.622678 0Cu 1f0 -0.000417 0.004222 0.002372 0.001612 0.000884 -0.001384 0Cu 1f+1 0.001955 -0.000713 -0.002589 -0.000310 -0.003314 0.001250 0Cu 1f-1 -0.001099 -0.000337 0.004821 0.005766 -0.004268 -0.003362 0Cu 1f+2 0.000890 0.008741 0.000203 0.000219 0.007748 -0.000223 0Cu 1f-2 0.004688 0.001461 -0.006214 0.006675 -0.001526 0.002113 0Cu 1f+3 -0.000952 -0.002156 0.000492 -0.002331 -0.002295 -0.000835 0Cu 1f-3 0.000842 0.002873 0.004805 0.000507 0.001226 -0.002016 1Cu 1s 0.002215 0.001715 -0.001773 -0.000790 -0.000043 0.000044 1Cu 2s -0.003084 -0.000713 0.003137 0.000862 0.000349 0.002734 1Cu 3s 0.024920 0.022129 -0.018790 -0.009247 0.000009 0.005109 1Cu 4s 0.002705 -0.018051 -0.008932 0.004085 -0.003985 -0.040052 1Cu 5s -0.175337 0.073394 0.218229 0.075040 0.028082 0.341942 1Cu 6s 0.109808 0.413027 0.114433 0.317237 0.035330 -0.151336 1Cu 1pz 0.016350 -0.014414 0.013003 -0.004865 0.011593 0.007431 1Cu 1px -0.008878 -0.026723 0.002517 -0.004371 -0.001384 -0.000592 1Cu 1py 0.000401 0.006991 0.009060 0.014744 -0.007826 0.014123 1Cu 2pz -0.062296 0.048771 -0.047064 0.018506 -0.048489 -0.026673 1Cu 2px 0.030057 0.094098 -0.008697 0.016806 0.002598 0.003150 1Cu 2py -0.000133 -0.021681 -0.034006 -0.056892 0.028035 -0.050705 1Cu 3pz 0.105667 -0.027927 0.055493 -0.030578 0.118346 0.025670 1Cu 3px -0.017628 -0.088682 0.006930 -0.029135 0.019118 -0.012268 1Cu 3py -0.012704 -0.010811 0.053573 0.108236 -0.029373 0.053604 1Cu 1dz2 0.008090 -0.011666 -0.015889 0.000119 -0.039476 0.017102 1Cu 1dxz 0.023664 0.014331 -0.014886 0.003570 0.053200 0.002646 1Cu 1dyz 0.019712 0.022337 0.006998 0.000526 -0.001373 0.009958 1Cu 1dx2y2 0.010549 0.008698 -0.002239 0.008630 0.012314 0.049999 1Cu 1dxy -0.029791 -0.037173 -0.002594 -0.022320 0.000180 0.039192 1Cu 2dz2 0.019963 -0.002646 -0.019901 0.001445 0.006467 0.016818 1Cu 2dxz 0.006406 0.004812 -0.003142 -0.004570 -0.008567 -0.014598 1Cu 2dyz 0.034215 -0.013169 -0.044703 -0.000995 0.007342 0.057888 1Cu 2dx2y2 -0.005475 -0.001213 0.000318 -0.003135 -0.005605 0.013917 1Cu 2dxy 0.013338 -0.006988 -0.009240 0.012820 0.003499 0.018279 1Cu 3dz2 -0.194294 0.059666 0.292506 -0.031766 0.108474 -0.197610 1Cu 3dxz -0.117357 -0.038236 0.056399 0.004899 -0.153009 0.096397 1Cu 3dyz -0.404381 0.056812 0.517483 -0.050747 -0.039673 -0.480829 1Cu 3dx2y2 -0.023275 -0.010818 0.032871 -0.010117 -0.022484 -0.294688 1Cu 3dxy -0.021679 0.184065 0.166177 -0.035081 -0.027004 -0.300579 1Cu 4pz -0.132021 -0.344432 0.106984 0.145660 -0.387251 0.145575 1Cu 4px -0.081615 -0.268083 0.042321 0.083160 -0.154793 0.037538 1Cu 4py 0.109127 0.549656 -0.142057 -0.359817 -0.136127 0.186111 1Cu 4dz2 0.225775 -0.329082 -0.935709 0.366709 -0.218613 -0.414704 1Cu 4dxz -0.121594 0.555465 0.080176 -0.334945 0.133058 0.552553 1Cu 4dyz 0.369084 -0.119876 -2.909475 1.155354 -0.570985 -1.366614 1Cu 4dx2y2 0.102994 0.024862 -0.627992 0.469049 -0.022553 -0.624657 1Cu 4dxy 0.248899 -0.246614 -1.297751 -0.137529 -0.211269 -0.619344 1Cu 1f0 -0.004158 -0.001588 0.002632 0.001671 -0.001020 -0.001540 1Cu 1f+1 0.001563 -0.001493 -0.002934 -0.000253 0.003363 0.001204 1Cu 1f-1 -0.000366 0.001517 0.004415 0.005748 0.003912 -0.003735 1Cu 1f+2 -0.007256 -0.005191 0.000610 0.000241 -0.007754 0.000148 1Cu 1f-2 0.000786 -0.004841 -0.006559 0.006785 0.001453 0.002246 1Cu 1f+3 0.001588 0.001875 0.000276 -0.002423 0.002333 -0.000844 1Cu 1f-3 -0.002081 -0.002089 0.004949 0.000500 -0.001378 -0.002050 2C 1s -0.005829 -0.001215 -0.003201 -0.002225 0.003350 -0.002631 2C 2s -0.022142 -0.003679 -0.012959 -0.009333 0.012030 -0.008344 2C 3s 0.184249 0.052956 0.110085 0.099380 -0.146376 0.055143 2C 4s -0.239287 -0.217441 -0.133575 -0.112030 0.383133 -0.024529 2C 5s 1.477150 -0.214982 0.935080 0.810343 0.859580 0.195698 2C 1pz 0.001959 0.040070 -0.009472 -0.015234 -0.057948 0.044941 2C 1px -0.100898 0.023805 -0.046935 0.051958 0.090206 0.044395 2C 1py 0.157834 -0.024277 0.114225 0.097494 -0.029316 0.005946 2C 2pz 0.054863 -0.213421 0.121261 0.081089 0.158648 0.002374 2C 2px 0.400419 0.011899 -0.057428 -0.040331 -0.120773 -0.230569 2C 2py -0.414704 0.019700 -0.341677 -0.145312 0.138955 -0.016897 2C 3pz 0.275677 -0.001463 0.113289 0.083997 0.251742 0.033065 2C 3px -0.070231 -0.029072 0.169464 -0.028899 0.106763 0.196217 2C 3py 0.316080 -0.124414 0.281587 0.232870 0.153776 0.106652 2C 1dz2 -0.049563 0.015907 -0.039100 -0.005912 0.015911 -0.013875 2C 1dxz -0.044515 -0.007263 -0.008452 -0.015274 -0.032801 0.008760 2C 1dyz -0.019764 -0.002121 -0.005997 -0.012108 0.004605 -0.027183 2C 1dx2y2 0.018500 0.008363 0.016078 0.005477 -0.005504 -0.020571 2C 1dxy -0.001225 -0.038649 0.001510 -0.003812 -0.015228 0.042420 2C 2dz2 0.234126 -0.138298 0.276702 0.082714 -0.044422 0.047019 2C 2dxz 0.337515 -0.022900 -0.009247 0.089839 0.070786 -0.127019 2C 2dyz -0.081708 0.009474 -0.077787 -0.019858 0.074119 0.082774 2C 2dx2y2 0.055311 0.003543 0.011722 0.033150 -0.024252 0.009676 2C 2dxy 0.101511 0.077649 -0.098621 -0.057767 0.041411 -0.081476 2C 1f0 -0.001795 0.030452 0.027279 -0.008201 -0.007067 -0.037669 2C 1f+1 0.005104 -0.025692 -0.025051 0.000959 -0.000887 0.025075 2C 1f-1 -0.002500 -0.009750 -0.002276 0.006326 -0.002381 0.034195 2C 1f+2 -0.022525 -0.007688 -0.034503 -0.001813 0.002929 0.029235 2C 1f-2 0.042632 0.011767 0.012687 0.026219 -0.021039 -0.004997 2C 1f+3 -0.057522 0.011623 -0.045325 -0.011127 -0.002288 -0.040361 2C 1f-3 0.078447 -0.000957 0.046988 0.016165 0.002341 0.000922 3C 1s -0.004446 0.001834 -0.000535 0.004415 -0.003439 0.000060 3C 2s -0.016200 0.006017 -0.001806 0.019373 -0.013629 0.001800 3C 3s 0.155753 0.011581 -0.013041 -0.198319 0.160950 -0.022831 3C 4s -0.258699 -0.387571 0.166446 0.380372 -0.442896 0.066394 3C 5s 0.939651 -0.339604 0.247485 -1.502342 -0.544855 -0.489036 3C 1pz 0.034627 -0.125078 -0.046302 -0.174459 0.065732 -0.103229 3C 1px 0.087682 0.151994 0.108178 -0.079230 0.036812 0.153855 3C 1py -0.034065 0.039858 -0.006776 -0.087553 0.004441 0.010633 3C 2pz -0.083283 0.063151 0.120165 0.535322 -0.267272 0.259028 3C 2px -0.123025 -0.274236 -0.031026 0.189871 -0.079384 -0.285976 3C 2py 0.056042 0.261058 -0.039517 0.155485 0.116188 -0.034530 3C 3pz 0.139566 -0.276918 0.100328 -0.355098 -0.096965 -0.116505 3C 3px 0.165947 0.035108 -0.081392 -0.046486 -0.028666 -0.108654 3C 3py -0.124929 0.070187 -0.110865 0.196693 0.194922 0.095838 3C 1dz2 0.016954 0.002036 -0.000666 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-0.047273 3C 1f-3 0.008346 0.009817 0.026152 -0.020743 0.000764 -0.007601 4C 1s 0.000036 0.005464 -0.000435 0.001375 -0.004304 0.001281 4C 2s 0.004505 0.018224 0.001281 0.005420 -0.014202 0.004700 4C 3s -0.339814 0.110462 -0.228581 -0.517015 0.314160 0.209796 4C 4s 1.753075 -1.519603 1.309420 3.092093 -1.216647 -1.590173 4C 5s -0.936406 -0.716755 -0.508565 0.346189 0.330570 -0.690185 4C 1pz 0.065179 -0.028043 -0.112085 0.049007 0.143085 0.035650 4C 1px -0.171840 0.057248 0.411553 -0.098792 -0.301210 -0.144418 4C 1py -0.053942 -0.004227 0.059068 -0.128264 -0.004501 -0.030454 4C 2pz -0.004794 -0.576878 1.601735 0.084121 -0.714991 -0.182742 4C 2px 1.668128 -0.045998 -4.046673 1.590118 1.562563 -0.634966 4C 2py 0.590457 -0.270673 -0.564951 1.102552 0.077251 -0.367561 4C 3pz 0.341575 -0.537025 0.676960 0.339386 1.209032 0.048851 4C 3px 0.145223 0.014125 -1.010638 0.687827 0.290791 -0.892305 4C 3py 0.090381 -0.217074 -0.128331 0.335662 0.856969 -0.305343 4C 1dz2 -0.045182 0.003406 -0.011739 0.002724 -0.013235 -0.027309 4C 1dxz -0.014757 -0.014918 -0.017841 -0.004745 0.038929 0.024358 4C 1dyz -0.035638 0.008164 -0.017306 -0.017167 0.002411 -0.018098 4C 1dx2y2 0.021317 0.014821 0.020402 0.004057 0.008644 -0.005205 4C 1dxy 0.003308 -0.029189 -0.022357 -0.005893 0.020719 0.050775 4C 2dz2 -0.153716 -0.063691 0.965771 -0.404154 -0.353414 0.121164 4C 2dxz 0.709845 0.212981 -1.416327 0.134745 0.597429 -0.215933 4C 2dyz -0.129491 0.035229 -0.099140 0.000955 -0.054088 -0.097321 4C 2dx2y2 0.572643 -0.353107 0.185504 0.366394 -0.079517 -0.208310 4C 2dxy 0.582665 -0.019153 -0.813298 0.594069 0.371123 -0.304002 4C 1f0 -0.002897 0.025437 -0.026710 0.011806 0.016036 0.000438 4C 1f+1 -0.029130 0.012339 0.006412 -0.026808 -0.010167 0.013193 4C 1f-1 -0.008934 -0.001121 0.010922 -0.022325 0.019269 0.021223 4C 1f+2 -0.008282 -0.023221 0.041227 0.027028 -0.028731 0.009754 4C 1f-2 0.001343 0.010071 -0.003250 0.010146 -0.008296 -0.014865 4C 1f+3 -0.001306 -0.016735 0.028024 -0.035814 0.017531 0.026773 4C 1f-3 -0.015475 0.005930 0.020022 -0.027804 0.010743 0.051551 5C 1s 0.003869 0.006174 -0.002520 -0.002848 0.006006 0.001426 5C 2s 0.014794 0.020839 -0.008881 -0.013774 0.020553 0.003913 5C 3s -0.370280 0.048485 0.110172 0.699384 -0.355477 0.009170 5C 4s 1.660823 -1.279706 -0.217067 -3.643609 1.193498 -0.268580 5C 5s -0.371502 -0.434508 -0.133939 0.401882 -0.654267 0.241302 5C 1pz -0.080870 0.117461 0.109534 -0.008003 0.027095 -0.038653 5C 1px 0.061245 -0.192335 -0.411121 0.082414 -0.231684 0.138276 5C 1py 0.028482 -0.043601 -0.102941 0.014570 -0.015606 0.089812 5C 2pz 0.385116 -1.350791 -1.285033 -0.064562 -0.227147 -0.187631 5C 2px 0.002032 2.357433 4.396898 -1.319452 1.238911 0.303063 5C 2py -0.299826 1.131976 0.907122 0.637907 0.084225 -0.036315 5C 3pz 0.081911 -0.188552 -0.407187 0.007716 -0.680068 -0.546548 5C 3px 0.069905 0.426087 1.488252 -0.697480 -0.443256 1.171271 5C 3py -0.213044 0.356654 0.141566 0.588779 1.073992 0.469483 5C 1dz2 0.005170 -0.007573 -0.004018 -0.005472 -0.015890 0.034149 5C 1dxz -0.025990 -0.000849 0.014011 0.013810 0.023647 -0.043837 5C 1dyz 0.017883 -0.012738 0.002765 -0.019059 0.012709 -0.033325 5C 1dx2y2 0.006518 -0.006797 -0.002063 -0.033963 0.027418 -0.038009 5C 1dxy 0.028354 0.011262 0.001797 -0.028245 -0.005091 0.031882 5C 2dz2 -0.116508 -0.172744 -0.390562 0.795514 -0.291471 -0.036607 5C 2dxz -0.087179 0.786483 0.706851 0.382627 0.077767 0.196148 5C 2dyz -0.096248 0.270439 0.656877 -0.086797 0.178285 -0.051581 5C 2dx2y2 0.140819 0.168064 0.960726 -0.181884 0.227406 -0.053634 5C 2dxy 0.184245 -0.878668 -1.234661 0.288459 -0.591719 0.265241 5C 1f0 0.018104 0.030162 0.032149 0.004405 0.015025 0.040913 5C 1f+1 -0.014353 -0.026661 -0.022573 0.031654 -0.003971 -0.037455 5C 1f-1 0.011892 -0.004033 0.012490 0.010347 -0.001719 -0.007643 5C 1f+2 -0.002091 -0.023862 -0.036997 -0.011934 -0.004405 -0.009004 5C 1f-2 0.002082 -0.043426 -0.028933 -0.010651 0.023790 -0.028899 5C 1f+3 -0.010974 -0.013503 -0.037264 0.046043 -0.004512 -0.023124 5C 1f-3 0.015820 -0.016364 -0.023024 -0.021433 0.004226 -0.003654 6C 1s 0.003679 0.006334 0.002009 0.002844 0.005703 -0.000481 6C 2s 0.011525 0.023119 0.007324 0.013728 0.019518 -0.000857 6C 3s 0.233348 -0.302441 -0.093547 -0.706388 -0.329691 -0.011295 6C 4s -2.010095 0.827792 0.177308 3.688844 1.080623 0.147394 6C 5s -0.180714 -0.594945 0.068389 -0.383420 -0.676838 -0.230502 6C 1pz -0.146906 0.019942 0.106558 -0.006017 -0.028179 -0.032465 6C 1px 0.201712 0.029106 -0.417300 0.084504 0.234560 0.126385 6C 1py 0.053926 -0.006388 -0.100380 0.014920 0.020423 0.080767 6C 2pz 1.413580 0.289133 -1.294247 -0.083292 0.209710 -0.180000 6C 2px -2.116269 -1.086259 4.454854 -1.319697 -1.167099 0.402026 6C 2py -1.178809 -0.265051 0.935990 0.656372 -0.098097 -0.089554 6C 3pz 0.188677 0.043273 -0.440791 0.010153 0.641765 -0.534346 6C 3px -0.351284 -0.270361 1.484167 -0.674758 0.540704 1.191827 6C 3py -0.395130 -0.005653 0.209461 0.580886 -1.052272 0.416335 6C 1dz2 -0.008970 0.001575 0.003715 0.005783 -0.017763 -0.033089 6C 1dxz 0.011176 -0.024767 -0.015771 -0.013016 0.026087 0.042704 6C 1dyz -0.020230 0.010229 -0.000677 0.018385 0.014492 0.032433 6C 1dx2y2 -0.009841 0.004255 0.003146 0.034547 0.029028 0.037277 6C 1dxy -0.004588 0.032890 -0.001765 0.027512 -0.007796 -0.031375 6C 2dz2 -0.092581 -0.195647 0.379347 -0.810706 -0.268252 0.094265 6C 2dxz 0.755274 0.280695 -0.736177 -0.387873 0.071030 -0.158215 6C 2dyz 0.299911 0.045856 -0.644360 0.093863 0.187323 0.024058 6C 2dx2y2 0.089845 0.176692 -0.971603 0.192553 0.230018 0.032597 6C 2dxy -0.903985 -0.232276 1.243424 -0.300870 -0.606183 -0.255672 6C 1f0 -0.018013 -0.030547 0.034551 0.004630 -0.012468 0.039498 6C 1f+1 0.017251 0.025597 -0.024731 0.031089 0.000684 -0.038857 6C 1f-1 0.010370 -0.008271 0.014002 0.010032 0.001186 -0.011016 6C 1f+2 0.020085 0.013020 -0.036399 -0.012184 0.004405 -0.009318 6C 1f-2 0.041082 0.019827 -0.027920 -0.011566 -0.024585 -0.028764 6C 1f+3 0.006188 0.015638 -0.037585 0.046174 0.001864 -0.023373 6C 1f-3 0.023630 -0.006325 -0.023543 -0.021556 -0.003842 -0.002974 7C 1s 0.004286 0.002749 0.001276 -0.001737 -0.004063 -0.000923 7C 2s 0.012219 0.013043 0.001490 -0.006649 -0.013485 -0.003431 7C 3s 0.277306 -0.233958 0.200003 0.525354 0.284591 -0.211629 7C 4s -2.215868 0.718092 -1.265134 -3.085891 -1.057247 1.540995 7C 5s -0.211509 -1.154080 0.588843 -0.316464 0.379106 0.552126 7C 1pz 0.052330 -0.045053 -0.099693 0.047905 -0.141975 0.037449 7C 1px -0.128466 0.125798 0.404276 -0.096296 0.295656 -0.166245 7C 1py -0.020019 0.047036 0.062146 -0.131675 0.006782 -0.035877 7C 2pz 0.499531 0.326423 1.555782 0.069210 0.699717 -0.142246 7C 2px 0.841936 -1.411638 -3.947668 1.589897 -1.631729 -0.499254 7C 2py 0.508460 -0.352910 -0.551496 1.108499 -0.129791 -0.315282 7C 3pz 0.669931 -0.056307 0.765662 0.288394 -1.203565 0.168420 7C 3px 0.069499 -0.075059 -0.998952 0.675879 -0.352563 -0.856068 7C 3py 0.261343 0.021153 -0.084049 0.300612 -0.879060 -0.238993 7C 1dz2 0.022967 -0.037520 0.012096 -0.001789 -0.011108 0.025302 7C 1dxz -0.005111 -0.018880 0.017549 0.005928 0.037951 -0.027703 7C 1dyz 0.023133 -0.026950 0.018656 0.017165 0.003314 0.016235 7C 1dx2y2 0.002704 0.025841 -0.021112 -0.004133 0.008700 0.004054 7C 1dxy -0.025977 -0.009612 0.023488 0.006916 0.018527 -0.052928 7C 2dz2 0.019521 -0.185936 -0.924208 0.400414 -0.379211 -0.117653 7C 2dxz -0.166225 0.747710 1.358860 -0.146711 0.621229 0.181302 7C 2dyz 0.087399 -0.072724 0.122391 0.002858 -0.040688 0.117672 7C 2dx2y2 -0.573323 0.298926 -0.195018 -0.355183 -0.057199 0.162372 7C 2dxy -0.326590 0.508992 0.758494 -0.607376 0.395647 0.261590 7C 1f0 -0.024696 -0.010008 -0.025201 0.012444 -0.016865 -0.001470 7C 1f+1 -0.024200 0.017960 0.006129 -0.026080 0.011872 0.011539 7C 1f-1 -0.003676 0.007794 0.012772 -0.022495 -0.017619 0.020451 7C 1f+2 0.015204 0.017781 0.039722 0.027332 0.028693 0.006690 7C 1f-2 -0.009830 -0.005646 -0.001430 0.010399 0.006931 -0.017062 7C 1f+3 0.012378 0.009274 0.025525 -0.037689 -0.015481 0.028713 7C 1f-3 -0.014825 0.010145 0.018772 -0.028095 -0.007516 0.051541 8C 1s 0.003989 -0.003325 0.000378 -0.004366 -0.003373 -0.000040 8C 2s 0.013995 -0.012404 0.001121 -0.019232 -0.013350 -0.001401 8C 3s -0.071443 0.149602 0.012731 0.195904 0.155759 0.028327 8C 4s -0.214483 -0.417854 -0.139805 -0.370206 -0.424621 -0.117241 8C 5s -0.767634 0.692687 -0.131287 1.475486 -0.539838 0.415296 8C 1pz 0.129696 0.019738 -0.055815 -0.180348 -0.070209 -0.091045 8C 1px -0.085743 -0.154560 0.114920 -0.070543 -0.020292 0.160858 8C 1py -0.053513 0.008901 -0.006720 -0.089400 -0.000976 0.022790 8C 2pz -0.098413 0.068267 0.138292 0.549083 0.273745 0.239048 8C 2px 0.160904 0.253343 -0.046731 0.167785 0.041649 -0.292993 8C 2py -0.207727 -0.160224 -0.022133 0.164356 -0.115422 -0.086264 8C 3pz 0.316323 -0.004671 0.067576 -0.355160 0.092806 -0.086521 8C 3px 0.055536 -0.168728 -0.087574 -0.039474 0.024519 -0.089737 8C 3py -0.123526 0.080320 -0.078638 0.191396 -0.189508 0.080230 8C 1dz2 -0.005244 0.016417 0.002111 0.013564 0.009707 -0.026731 8C 1dxz 0.010435 -0.018134 -0.003140 -0.017644 -0.014153 0.025138 8C 1dyz -0.020778 0.006612 0.003647 -0.004391 -0.006822 0.015814 8C 1dx2y2 -0.032747 0.003819 0.018526 0.053568 -0.001333 0.029246 8C 1dxy 0.001721 0.022766 -0.027953 0.025287 0.021968 -0.012531 8C 2dz2 0.122140 0.046629 -0.043048 -0.209520 -0.128012 -0.101833 8C 2dxz -0.058986 -0.076602 0.009039 -0.031002 0.059427 0.091018 8C 2dyz 0.074557 0.039636 0.017448 0.230086 0.155759 0.055007 8C 2dx2y2 0.192788 -0.023875 -0.069350 -0.341987 0.020496 0.045558 8C 2dxy 0.007210 -0.016722 0.123033 -0.052135 -0.059023 -0.050824 8C 1f0 -0.003487 0.001547 -0.003154 -0.033407 -0.003892 -0.033519 8C 1f+1 0.033389 -0.036469 -0.012188 -0.083478 -0.031879 -0.010160 8C 1f-1 0.002258 -0.018426 0.009646 -0.014906 -0.004503 0.018863 8C 1f+2 -0.038143 0.014793 0.011075 0.027223 0.019827 0.012675 8C 1f-2 -0.006883 0.008118 -0.003062 0.006537 -0.004470 -0.027424 8C 1f+3 0.002791 0.014070 0.037881 -0.031692 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-0.044498 0.024624 35O 2dyz 0.073904 0.141128 -0.123751 0.018986 0.178155 0.052198 35O 2dx2y2 0.001918 -0.055429 -0.065194 0.321699 0.043415 -0.295729 35O 2dxy 0.325407 -0.203961 -0.096305 0.178301 0.037006 -0.252831 35O 1f0 -0.005494 -0.001798 0.004672 -0.000982 0.004463 -0.004625 35O 1f+1 -0.008713 0.009620 0.007699 -0.011892 0.004301 -0.001019 35O 1f-1 -0.005809 0.004882 0.004543 -0.008178 -0.001689 0.000492 35O 1f+2 -0.002476 -0.000115 0.002447 0.000530 -0.000729 -0.001312 35O 1f-2 0.006071 -0.004201 -0.010350 0.005578 -0.009762 0.005488 35O 1f+3 -0.002878 0.007375 0.005151 -0.006681 0.003282 0.004829 35O 1f-3 -0.009812 0.012319 0.027854 -0.016491 0.014990 -0.002273 372 373 374 375 376 377 2.13858 2.14124 2.15505 2.16444 2.16824 2.19555 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.005841 0.000034 0.007383 -0.006338 -0.002994 0.000397 0Cu 2s 0.006157 0.003480 -0.008367 0.005758 0.001902 -0.000620 0Cu 3s -0.068975 0.006177 0.086063 -0.076243 -0.037459 0.004358 0Cu 4s 0.018400 -0.052431 -0.028191 0.043803 0.027056 0.001398 0Cu 5s 0.005064 0.400845 -0.292875 0.100579 -0.090611 -0.036250 0Cu 6s -0.166911 -0.386693 -0.328106 0.429821 -0.461046 0.017822 0Cu 1pz -0.005552 -0.021710 0.008540 -0.036435 0.015697 -0.022175 0Cu 1px 0.023134 0.001656 -0.033854 0.005010 -0.008027 -0.007521 0Cu 1py 0.002401 -0.016881 0.042324 -0.001380 -0.004445 -0.004271 0Cu 2pz 0.018768 0.079991 -0.033633 0.130838 -0.058282 0.081822 0Cu 2px -0.083783 -0.006865 0.122801 -0.018101 0.029669 0.027565 0Cu 2py -0.005867 0.061089 -0.156376 0.004645 0.010388 0.016797 0Cu 3pz -0.010599 -0.104861 0.070403 -0.134002 0.078606 -0.107795 0Cu 3px 0.100524 0.014719 -0.144726 0.024801 -0.039137 -0.034869 0Cu 3py -0.019743 -0.067380 0.209762 -0.002387 0.043731 -0.030512 0Cu 1dz2 0.020194 -0.043955 -0.020567 -0.010218 -0.008465 0.012024 0Cu 1dxz 0.006477 -0.013734 0.008579 0.052022 -0.001936 0.004415 0Cu 1dyz -0.001280 -0.024697 0.005563 0.009926 0.003089 -0.011305 0Cu 1dx2y2 -0.022972 0.021085 0.024666 -0.004133 0.002597 0.010139 0Cu 1dxy -0.000907 0.029026 -0.002842 -0.008086 0.003789 -0.010897 0Cu 2dz2 -0.005734 -0.010794 0.012943 0.007973 -0.003919 -0.006813 0Cu 2dxz -0.003339 -0.009603 -0.008422 -0.022307 -0.002523 0.003245 0Cu 2dyz -0.001401 -0.024289 -0.003357 -0.004840 -0.005249 -0.033676 0Cu 2dx2y2 0.007874 0.007175 -0.011091 -0.002565 0.010710 -0.002663 0Cu 2dxy 0.003741 -0.015378 -0.004266 0.000596 -0.002876 -0.011471 0Cu 3dz2 -0.020214 0.241426 0.038799 -0.010957 0.079461 0.057663 0Cu 3dxz 0.012311 0.126370 0.028010 -0.079513 0.041784 -0.038313 0Cu 3dyz 0.022858 0.259874 0.042503 0.027278 0.029938 0.423409 0Cu 3dx2y2 0.013069 -0.147045 -0.048298 0.062438 -0.116210 0.002146 0Cu 3dxy -0.031036 -0.017645 0.003165 0.053369 0.014397 0.189898 0Cu 4pz -0.154806 -0.067347 -0.404636 -0.505355 0.205577 -0.048489 0Cu 4px 0.204251 0.005827 -0.200885 -0.061698 0.040591 -0.004106 0Cu 4py 0.173474 -0.177613 -0.032188 -0.109352 -0.373384 -0.088403 0Cu 4dz2 -0.166961 0.490885 -0.196282 -0.938615 0.072446 -0.283442 0Cu 4dxz -0.405027 0.445778 0.414553 0.382628 -0.082909 0.149443 0Cu 4dyz 0.012925 1.241533 -0.617611 -0.989162 -0.057660 -0.498381 0Cu 4dx2y2 0.361925 -0.510123 -0.076888 0.523075 0.106967 -0.043129 0Cu 4dxy -0.044935 0.533019 -0.560362 -0.425291 0.496709 -0.128764 0Cu 1f0 -0.003706 0.000533 -0.002073 -0.004275 0.003329 -0.003391 0Cu 1f+1 0.001787 0.000180 0.000366 0.000241 0.000543 0.003039 0Cu 1f-1 -0.001690 0.002649 0.001552 0.003502 0.005059 -0.005235 0Cu 1f+2 0.000418 0.000115 -0.005522 -0.005061 -0.000517 -0.003401 0Cu 1f-2 -0.001278 0.002317 0.000168 0.001053 0.006149 0.007224 0Cu 1f+3 0.004496 -0.000035 -0.000060 0.003120 -0.003913 -0.000083 0Cu 1f-3 0.000280 -0.000446 0.000266 -0.000321 0.002013 -0.005050 1Cu 1s -0.005431 -0.001179 -0.007624 0.005802 -0.003318 0.000286 1Cu 2s 0.006759 -0.002116 0.008534 -0.005378 0.002229 -0.000249 1Cu 3s -0.062443 -0.019428 -0.089048 0.069606 -0.041298 0.003468 1Cu 4s 0.001157 0.053642 0.030185 -0.039726 0.028859 -0.001669 1Cu 5s 0.116875 -0.383211 0.280745 -0.117310 -0.079466 0.003220 1Cu 6s -0.298613 0.348296 0.309146 -0.492600 -0.426453 -0.032274 1Cu 1pz 0.011660 -0.019122 0.007896 -0.038441 -0.012883 0.012047 1Cu 1px -0.022220 -0.004373 -0.033095 0.006148 0.008504 0.002106 1Cu 1py 0.001782 -0.017113 0.041664 -0.002419 0.003566 0.008271 1Cu 2pz -0.041205 0.070666 -0.031284 0.138285 0.048369 -0.043980 1Cu 2px 0.080774 0.014952 0.120029 -0.022248 -0.031357 -0.007301 1Cu 2py -0.009045 0.061189 -0.153818 0.008954 -0.007074 -0.031637 1Cu 3pz 0.039047 -0.094354 0.067657 -0.144083 -0.070811 0.052263 1Cu 3px -0.099450 -0.011207 -0.141280 0.029686 0.040369 0.004904 1Cu 3py 0.033901 -0.060592 0.205371 -0.012465 -0.048733 0.051005 1Cu 1dz2 0.010017 0.047902 0.020198 0.009137 -0.008703 0.010027 1Cu 1dxz 0.004165 0.016372 -0.008289 -0.051958 0.003480 0.008699 1Cu 1dyz -0.006599 0.023921 -0.005937 -0.009642 0.004401 -0.012622 1Cu 1dx2y2 -0.012473 -0.024998 -0.024695 0.003822 0.005324 0.015377 1Cu 1dxy 0.009395 -0.028205 0.003312 0.009559 0.003827 -0.007952 1Cu 2dz2 -0.006138 0.010074 -0.013442 -0.008537 -0.002173 -0.004943 1Cu 2dxz -0.006747 0.008587 0.008124 0.021516 -0.005515 -0.000948 1Cu 2dyz -0.001814 0.024056 0.002705 0.004886 -0.003741 -0.032867 1Cu 2dx2y2 0.009908 -0.005170 0.011742 0.004001 0.010348 -0.003619 1Cu 2dxy 0.001311 0.016139 0.004280 -0.000333 -0.002480 -0.010768 1Cu 3dz2 0.020237 -0.248433 -0.032294 0.020390 0.070385 0.064488 1Cu 3dxz 0.046979 -0.125185 -0.027579 0.086702 0.038368 -0.041900 1Cu 3dyz 0.041497 -0.254254 -0.034454 -0.029166 0.018186 0.422365 1Cu 3dx2y2 -0.046898 0.144542 0.043697 -0.074708 -0.123004 -0.020329 1Cu 3dxy -0.059879 0.006214 -0.004482 -0.061422 0.011648 0.177755 1Cu 4pz 0.185879 -0.033667 -0.414586 -0.526034 -0.132324 0.186344 1Cu 4px -0.189655 -0.042869 -0.202040 -0.062452 -0.026397 0.070893 1Cu 4py -0.108016 -0.217144 -0.043959 -0.104575 0.396316 0.043420 1Cu 4dz2 -0.077801 -0.527724 0.190687 0.934033 -0.041420 -0.236678 1Cu 4dxz -0.227427 -0.503885 -0.426018 -0.400795 -0.019114 0.086471 1Cu 4dyz 0.201358 -1.208017 0.604502 0.979965 -0.227176 -0.597662 1Cu 4dx2y2 0.176759 0.566045 0.089263 -0.494186 0.140262 -0.136457 1Cu 4dxy 0.038881 -0.547196 0.566571 0.461958 0.400607 -0.098252 1Cu 1f0 0.003331 0.001388 -0.002135 -0.004545 -0.002748 0.003282 1Cu 1f+1 -0.001631 -0.000150 0.000387 0.000196 -0.000533 -0.003505 1Cu 1f-1 0.000484 0.003144 0.001508 0.003054 -0.005485 0.004905 1Cu 1f+2 -0.000297 -0.000248 -0.005493 -0.004963 0.001325 0.003952 1Cu 1f-2 0.000886 0.002660 -0.000034 0.000621 -0.006064 -0.007040 1Cu 1f+3 -0.004408 -0.001066 0.000066 0.003398 0.003492 -0.000265 1Cu 1f-3 -0.000392 -0.000544 0.000293 -0.000502 -0.002043 0.005107 2C 1s 0.000997 0.003390 -0.004757 0.002981 0.001017 0.001890 2C 2s 0.001098 0.012428 -0.020791 0.010233 0.005693 0.015709 2C 3s -0.080637 -0.118477 0.277403 -0.106838 -0.115935 -0.166972 2C 4s 0.423828 0.265823 -0.854549 0.293238 0.536614 0.470575 2C 5s 0.824170 -0.711775 1.091788 -0.788673 -0.930113 -3.427206 2C 1pz -0.097392 0.014285 0.029614 -0.136861 -0.071110 -0.056765 2C 1px -0.058248 -0.215713 -0.043248 0.032789 0.062547 -0.053127 2C 1py 0.091167 -0.064251 0.062297 0.054206 0.087516 0.125196 2C 2pz 0.355705 0.037815 -0.442111 0.354748 0.397043 0.434841 2C 2px 0.141097 0.466015 0.068744 -0.107903 -0.045988 0.205964 2C 2py -0.181309 0.189544 -0.337738 -0.057978 -0.010342 -0.175425 2C 3pz 0.220421 -0.195695 0.194460 -0.302544 -0.205797 -0.832573 2C 3px 0.050924 -0.054819 -0.078230 -0.039770 -0.008905 -0.132078 2C 3py 0.262233 -0.170288 0.157668 -0.103846 0.015037 -0.482791 2C 1dz2 -0.027693 0.009663 -0.009215 0.008299 -0.024006 0.042660 2C 1dxz -0.038220 0.025663 -0.044033 0.017856 0.039855 0.032407 2C 1dyz 0.017305 0.015408 -0.007373 0.012665 0.005440 -0.015754 2C 1dx2y2 0.004615 -0.003733 0.004123 -0.011945 -0.003778 -0.011964 2C 1dxy 0.007295 0.017167 -0.042586 0.025409 0.046443 0.000442 2C 2dz2 0.294103 -0.066428 -0.049836 0.166494 0.238147 0.060947 2C 2dxz 0.246087 0.131358 0.182052 -0.009789 -0.075122 0.054526 2C 2dyz -0.097279 -0.094195 -0.191580 -0.062287 0.075860 -0.059766 2C 2dx2y2 -0.010000 -0.077486 -0.008150 0.056937 0.091077 0.072478 2C 2dxy -0.021702 0.197839 0.150766 -0.237975 -0.356716 0.008351 2C 1f0 -0.012438 -0.012831 0.027266 -0.013357 -0.016208 -0.009700 2C 1f+1 0.004562 0.013495 -0.038798 0.013602 0.021608 0.026234 2C 1f-1 -0.004164 0.012786 -0.000032 0.005150 -0.001513 0.026725 2C 1f+2 -0.034045 0.006022 0.012269 0.016321 -0.012794 0.025047 2C 1f-2 0.008960 -0.049594 0.047333 -0.006177 0.007269 -0.066530 2C 1f+3 -0.033526 0.017534 -0.048568 0.029962 0.037714 0.094506 2C 1f-3 0.052585 -0.022757 0.036801 -0.039564 -0.021679 -0.100782 3C 1s 0.001997 0.000521 0.005115 0.000971 0.000935 -0.001505 3C 2s 0.004687 0.002690 0.021095 0.002582 0.005850 -0.011240 3C 3s -0.120392 -0.039187 -0.226293 0.015046 -0.134546 0.108619 3C 4s 0.540861 0.112571 0.622953 -0.096312 0.646158 -0.258236 3C 5s 1.070019 -0.408858 -1.374779 -0.233612 -0.459799 2.738148 3C 1pz 0.078014 0.026593 0.015902 0.005156 0.007740 -0.166472 3C 1px 0.028496 -0.054504 -0.061218 0.062809 0.070692 0.019216 3C 1py 0.118846 -0.019725 0.078928 0.038946 0.034627 -0.088168 3C 2pz -0.087645 -0.118376 0.170734 0.001912 0.181131 0.383310 3C 2px -0.073780 0.289064 0.250481 -0.186631 -0.104295 -0.070202 3C 2py -0.437595 0.036935 -0.384717 -0.094354 -0.413028 0.342653 3C 3pz 0.286077 0.023252 -0.111070 -0.122772 0.036206 0.296363 3C 3px 0.147680 -0.205283 -0.129345 0.086860 0.050132 0.350538 3C 3py -0.271919 0.003353 0.420296 0.172470 0.063454 -0.638359 3C 1dz2 0.001514 0.016940 0.011799 -0.038633 0.015463 0.003442 3C 1dxz 0.010429 -0.028572 -0.007194 0.026321 -0.021635 0.009260 3C 1dyz -0.016188 -0.004438 -0.028910 0.014442 -0.029937 -0.010239 3C 1dx2y2 0.056462 -0.018447 -0.045108 0.011235 -0.017606 0.054589 3C 1dxy -0.014335 -0.002961 0.002248 -0.025457 0.036209 -0.002023 3C 2dz2 -0.071411 -0.059201 -0.113804 0.139444 -0.106085 0.186961 3C 2dxz -0.050749 0.091667 0.167256 -0.191086 0.099989 -0.055914 3C 2dyz 0.065779 0.040317 0.076715 -0.008823 -0.013268 -0.168530 3C 2dx2y2 -0.424758 0.125565 0.050898 -0.158957 -0.105403 -0.019506 3C 2dxy 0.027886 -0.116289 -0.083296 0.151743 -0.075832 0.045688 3C 1f0 0.027829 -0.023053 -0.031600 0.005094 -0.002396 0.039130 3C 1f+1 0.048200 0.015677 -0.085268 -0.022693 -0.015839 0.096564 3C 1f-1 -0.015532 0.005914 -0.028637 -0.011888 -0.035932 0.017017 3C 1f+2 -0.003699 0.011355 0.028969 0.010840 0.000788 -0.018499 3C 1f-2 -0.021321 -0.026570 -0.000036 -0.005102 -0.003585 -0.002782 3C 1f+3 0.024923 -0.034378 -0.036413 0.010660 -0.004690 0.022578 3C 1f-3 0.010028 -0.006666 -0.036800 0.006065 -0.032029 0.026022 4C 1s -0.002898 -0.002686 0.016483 0.003807 -0.006055 0.007718 4C 2s -0.008003 -0.010606 0.057664 0.010902 -0.020362 0.025691 4C 3s -0.083282 -0.201020 -0.610329 -0.530497 0.107947 -0.476024 4C 4s 0.833891 1.841435 1.115672 2.930081 0.145939 1.561199 4C 5s -0.099546 1.197753 -1.275953 1.382436 1.032411 2.762649 4C 1pz 0.024201 -0.017207 0.003031 -0.081004 -0.093349 -0.196111 4C 1px -0.025150 0.009458 -0.139112 -0.030842 0.198338 -0.184555 4C 1py 0.012473 -0.031915 -0.061361 -0.046691 -0.016911 -0.279001 4C 2pz 0.553331 0.868356 -0.476932 0.913238 0.561238 0.828875 4C 2px 0.078267 -0.779948 0.866219 0.576851 -0.249033 0.797968 4C 2py 0.177002 0.290207 0.020117 0.629261 0.299409 1.043529 4C 3pz 0.891403 0.423681 0.010142 0.044448 -0.174828 -1.020751 4C 3px 0.119341 -1.051794 0.239154 0.623585 0.410079 -0.252797 4C 3py 0.412345 -0.136916 -0.178383 0.027805 -0.093729 -0.878500 4C 1dz2 0.001917 -0.000242 -0.030982 0.012724 0.030811 -0.022227 4C 1dxz 0.001140 0.043435 -0.015146 0.003758 -0.029621 0.003381 4C 1dyz -0.004171 0.013327 -0.015509 0.023104 0.015868 0.021942 4C 1dx2y2 0.012216 -0.015218 0.022189 -0.012343 0.005441 0.000262 4C 1dxy 0.018962 0.035921 0.014096 -0.001096 -0.046454 0.031252 4C 2dz2 0.225295 -0.169955 -0.041864 0.282668 0.346692 0.047187 4C 2dxz 0.043828 0.003357 0.654068 -0.298609 -0.651913 0.224547 4C 2dyz -0.157572 0.197737 0.157839 -0.060681 -0.268465 -0.003716 4C 2dx2y2 0.451625 0.376288 0.138027 0.367293 0.098032 0.263740 4C 2dxy 0.170131 -0.088189 0.326104 0.284920 -0.029825 0.287563 4C 1f0 -0.024064 -0.008229 0.009460 -0.019815 -0.013485 0.029608 4C 1f+1 -0.005343 -0.019099 -0.013400 -0.008670 0.020471 0.002694 4C 1f-1 0.014168 -0.010909 -0.008080 -0.032786 -0.028479 -0.060448 4C 1f+2 -0.016999 0.048163 -0.015240 0.027261 -0.004477 0.067181 4C 1f-2 -0.016718 -0.002174 -0.024312 -0.018460 0.021961 -0.016486 4C 1f+3 0.007943 0.034146 -0.013291 0.011797 -0.001029 -0.017188 4C 1f-3 0.000124 0.010024 -0.004586 -0.040311 -0.023873 0.009033 5C 1s -0.004404 -0.001977 -0.004062 0.002293 -0.011285 -0.013339 5C 2s -0.013093 -0.006683 -0.016635 0.007091 -0.037514 -0.044772 5C 3s -0.070158 0.241025 -0.196264 -0.570010 0.329604 0.582161 5C 4s 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0.003963 -0.054908 0.002061 5C 2dz2 -0.336959 0.010698 -0.143786 -0.093139 -0.186887 0.262173 5C 2dxz -0.516390 0.300593 -0.292964 -0.369965 -0.119133 0.178292 5C 2dyz -0.107081 0.289899 -0.028222 -0.517818 0.222322 -0.017232 5C 2dx2y2 -0.223252 0.263849 0.368479 -0.013193 0.266900 0.113325 5C 2dxy 0.478914 -0.566401 -0.120797 0.732280 -0.028844 0.344878 5C 1f0 -0.014686 0.026603 0.002173 0.000886 -0.018365 -0.036254 5C 1f+1 -0.009282 -0.012141 -0.010028 -0.009176 0.020453 -0.010981 5C 1f-1 -0.031952 0.016959 0.014077 0.038058 -0.026452 -0.059954 5C 1f+2 0.012728 -0.021201 0.010900 0.020765 -0.000940 -0.027992 5C 1f-2 -0.018622 -0.034606 0.042569 0.042287 0.027844 -0.035970 5C 1f+3 0.001927 -0.006117 -0.039178 -0.006551 -0.017250 0.031826 5C 1f-3 0.012405 -0.008819 0.005070 0.039949 -0.024181 0.019169 6C 1s -0.005061 0.001288 0.003488 -0.003676 -0.010934 -0.007798 6C 2s -0.015421 0.004742 0.014679 -0.011688 -0.036478 -0.025667 6C 3s -0.006481 -0.262500 0.213443 0.598090 0.252804 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0.184015 8C 4s 0.566435 -0.010735 -0.581315 0.195003 0.647322 -0.548864 8C 5s 0.937349 0.652177 1.388836 0.161558 -0.444402 3.258086 8C 1pz -0.085558 0.009803 0.010963 -0.001217 -0.011791 0.151169 8C 1px -0.004411 -0.060299 -0.059251 0.060641 -0.071906 -0.017945 8C 1py -0.112248 -0.046108 0.075135 0.032653 -0.040159 0.091511 8C 2pz 0.121384 -0.091571 0.170121 -0.010769 -0.183709 -0.260234 8C 2px -0.020020 0.298994 0.239375 -0.194769 0.111086 0.136666 8C 2py 0.420578 0.116544 -0.356607 -0.029845 0.433766 -0.512025 8C 3pz -0.280879 -0.041332 -0.124848 -0.129565 -0.032212 -0.366866 8C 3px -0.105675 -0.238599 -0.132120 0.088039 -0.068842 -0.382895 8C 3py 0.261461 0.063066 0.424965 0.162785 -0.079683 0.759090 8C 1dz2 0.002755 -0.015310 -0.011248 0.038632 0.010596 0.007434 8C 1dxz 0.006076 0.031281 0.006610 -0.027899 -0.017234 0.013059 8C 1dyz -0.016789 0.000464 0.027191 -0.017420 -0.028122 -0.005648 8C 1dx2y2 0.051057 0.031551 0.045612 -0.012959 -0.015996 0.058892 8C 1dxy -0.014727 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-0.006059 -0.003484 0.002225 0.002273 0.001329 30O 1f-2 0.009379 -0.004820 0.006013 0.017675 -0.011725 -0.016008 30O 1f+3 -0.003608 -0.001456 0.000696 -0.003209 0.005962 0.000199 30O 1f-3 0.007051 -0.003950 0.001492 0.004525 -0.002057 -0.008001 31O 1s 0.004093 0.000543 0.005804 -0.000286 -0.003058 0.003776 31O 2s 0.009681 -0.000276 0.016189 0.002819 -0.005422 0.012190 31O 3s 0.007059 0.059557 -0.067441 -0.105493 -0.034003 -0.076115 31O 4s -0.307390 -0.328866 -0.157611 0.513646 0.429710 0.024834 31O 5s -0.921018 -2.164169 2.210894 2.592862 -1.394293 1.084467 31O 1pz -0.035921 -0.054926 -0.005553 0.075948 -0.041644 -0.029466 31O 1px 0.026703 0.049877 -0.065614 -0.040441 0.059783 -0.010874 31O 1py 0.030607 0.003902 -0.029910 0.035612 0.031769 0.006780 31O 2pz -0.102967 -0.135946 0.132239 0.229502 0.039144 0.137672 31O 2px 0.161019 0.242419 -0.021361 -0.340700 -0.119600 -0.096310 31O 2py 0.139625 0.212868 -0.139845 -0.342717 -0.013494 -0.126644 31O 3pz -0.317360 -0.800753 0.358347 0.724973 -0.339375 0.054193 31O 3px 0.409610 1.157393 -1.134965 -1.503872 0.642018 -0.557062 31O 3py -0.078203 0.501753 -0.540734 -0.532253 0.156793 -0.020133 31O 1dz2 -0.000591 0.001450 0.001084 -0.001366 0.001523 0.000444 31O 1dxz 0.001479 0.000846 0.002607 0.005179 0.003945 0.002768 31O 1dyz -0.002119 -0.000522 -0.007697 0.001938 0.005848 0.000097 31O 1dx2y2 0.002040 0.001725 -0.004419 -0.002654 -0.001556 -0.004610 31O 1dxy 0.004967 0.004387 -0.001043 -0.005480 -0.001281 -0.002461 31O 2dz2 -0.032346 0.000470 -0.172780 -0.080332 0.059139 -0.137394 31O 2dxz 0.279547 0.338305 -0.104641 -0.197465 0.213084 -0.065210 31O 2dyz -0.023408 0.119158 -0.215817 -0.091959 0.273865 0.004382 31O 2dx2y2 -0.052162 -0.127482 0.000884 0.148807 -0.006951 -0.044740 31O 2dxy 0.069164 -0.116753 0.205835 0.132505 -0.103139 -0.054435 31O 1f0 0.004099 0.004224 -0.001810 -0.012101 -0.009880 -0.001333 31O 1f+1 -0.002240 -0.002237 0.000691 -0.000673 -0.002092 0.000854 31O 1f-1 0.003843 -0.000954 -0.002837 -0.000133 -0.000467 -0.004890 31O 1f+2 0.004214 -0.005057 -0.003505 0.002008 -0.002826 -0.002149 31O 1f-2 -0.007122 -0.006346 0.006493 0.018453 0.009711 0.015593 31O 1f+3 0.003607 -0.000370 0.000484 -0.003825 -0.005731 0.000135 31O 1f-3 -0.005744 -0.005215 0.001383 0.004477 0.001336 0.007052 32O 1s -0.011641 -0.002893 -0.013202 0.009192 0.008796 0.000605 32O 2s -0.038359 -0.008426 -0.046626 0.032123 0.032006 0.002178 32O 3s 0.258419 0.035942 0.390107 -0.263176 -0.275262 -0.019932 32O 4s -0.391810 0.069825 -0.832537 0.531918 0.638733 0.046862 32O 5s -0.347181 -0.517450 -0.327080 0.358588 -0.037969 0.029648 32O 1pz -0.006108 0.027762 0.026284 0.011227 -0.034132 -0.011783 32O 1px -0.026112 0.038854 -0.070212 0.042955 0.075072 0.000789 32O 1py 0.069401 0.046844 0.081316 -0.089563 -0.150101 -0.004066 32O 2pz -0.013099 -0.175913 -0.165224 -0.040000 0.097246 0.150170 32O 2px 0.170696 -0.017190 0.291253 -0.252883 -0.185835 0.034618 32O 2py -0.184503 -0.051079 -0.323049 0.257047 0.321456 0.011716 32O 3pz 0.123004 -0.028279 0.252327 0.106198 -0.086995 -0.107327 32O 3px -0.251280 -0.182359 -0.254227 0.314762 0.171460 -0.025523 32O 3py -0.116776 0.111625 -0.015917 -0.018573 0.120142 0.053946 32O 1dz2 0.002716 0.001966 0.005263 -0.002274 -0.001039 -0.001988 32O 1dxz 0.003485 -0.000405 0.003607 -0.004381 -0.003009 0.003475 32O 1dyz 0.000627 -0.000884 0.002887 0.001405 0.000252 -0.002669 32O 1dx2y2 -0.004688 -0.001112 -0.005028 0.002727 0.004663 0.001760 32O 1dxy -0.002109 0.001833 -0.005064 0.002701 -0.001133 -0.000092 32O 2dz2 -0.029426 -0.099078 -0.125612 -0.130001 0.103150 0.033794 32O 2dxz -0.038981 0.286592 0.093388 0.193760 0.059905 -0.050276 32O 2dyz 0.036781 0.095374 0.176102 0.219571 -0.060930 -0.062890 32O 2dx2y2 0.012802 -0.235917 0.034482 0.217759 -0.089823 -0.021581 32O 2dxy -0.064550 0.082202 -0.054807 0.129873 0.068607 -0.004788 32O 1f0 -0.013073 0.002082 -0.025952 0.015583 0.017862 0.003543 32O 1f+1 0.007757 -0.004456 0.014466 -0.012319 -0.011914 0.002007 32O 1f-1 -0.013467 -0.011918 -0.034633 0.021137 0.020620 0.007729 32O 1f+2 0.007843 -0.001283 0.017402 -0.007048 -0.010459 -0.003446 32O 1f-2 -0.010175 0.006413 -0.017041 0.017688 0.008794 -0.006635 32O 1f+3 0.001203 -0.003503 0.001846 -0.002020 0.000891 0.001905 32O 1f-3 0.006556 -0.001275 0.007787 -0.009974 -0.010111 0.004244 33O 1s 0.001039 0.002363 0.000393 0.003939 0.002970 -0.003643 33O 2s 0.002969 0.006882 -0.000996 0.011359 0.005179 -0.010836 33O 3s -0.006217 -0.057526 0.056313 -0.057870 0.051560 0.046567 33O 4s 0.063729 0.145787 -0.394117 -0.028580 -0.551276 0.094503 33O 5s -1.603114 1.426877 -0.511298 2.050975 -0.161113 -0.185373 33O 1pz -0.068980 0.064635 0.047712 -0.018720 0.052446 0.008069 33O 1px 0.042657 -0.009600 0.058834 -0.073228 0.035065 0.008117 33O 1py -0.020722 -0.002186 -0.021815 -0.028920 -0.041537 -0.010953 33O 2pz -0.098508 0.142593 -0.181970 0.174005 -0.250072 0.005662 33O 2px 0.051898 -0.135287 0.140501 -0.103097 0.237230 -0.003254 33O 2py -0.005390 0.047106 -0.001844 0.055328 -0.012665 0.010948 33O 3pz -0.204595 1.262279 -0.419997 -0.258496 0.345216 0.176344 33O 3px 0.873091 -0.945841 0.452593 -0.723843 0.182646 0.172231 33O 3py -0.204918 0.014223 -0.041643 -0.067781 -0.042015 0.051444 33O 1dz2 0.000172 -0.000078 -0.001833 0.002934 0.000189 -0.001431 33O 1dxz -0.002784 -0.003915 -0.001997 0.001927 -0.008067 0.000390 33O 1dyz 0.001314 -0.000142 -0.000311 0.005702 -0.004696 0.002228 33O 1dx2y2 -0.005855 0.001448 0.001550 0.001197 0.002958 -0.001478 33O 1dxy 0.001265 0.002245 -0.000548 -0.001701 0.002014 0.001516 33O 2dz2 -0.032282 0.127432 0.048001 -0.150220 0.241547 0.004883 33O 2dxz 0.064121 -0.330318 0.171594 -0.022936 -0.118980 -0.106187 33O 2dyz -0.109952 -0.151440 0.104487 0.151761 -0.070757 -0.023704 33O 2dx2y2 -0.348475 0.160758 -0.067669 0.230021 -0.063792 -0.120268 33O 2dxy 0.132412 0.121711 0.053435 -0.079935 0.169103 -0.011497 33O 1f0 0.002822 -0.005147 -0.004609 -0.001664 0.001576 0.002018 33O 1f+1 0.005860 -0.004360 0.001436 -0.006508 0.009783 0.001722 33O 1f-1 0.000170 0.000582 -0.005814 0.001332 -0.008581 0.004538 33O 1f+2 -0.004426 0.009031 -0.001274 0.003748 -0.006742 -0.009177 33O 1f-2 -0.001575 -0.001000 0.003340 -0.002136 0.007970 0.003294 33O 1f+3 0.001543 0.002609 -0.004053 0.000965 -0.003913 0.002522 33O 1f-3 -0.001849 0.000057 0.000034 0.001851 -0.000704 -0.000680 34O 1s -0.000771 -0.000870 0.003870 0.004205 0.005510 0.002800 34O 2s -0.000561 -0.001162 0.011707 0.009393 0.012655 0.010102 34O 3s -0.035386 -0.034500 -0.071296 0.011872 0.011480 -0.089813 34O 4s 0.348592 0.324775 0.092601 -0.481880 -0.459498 0.238836 34O 5s -1.134999 0.167490 1.682947 1.478359 0.054105 0.993838 34O 1pz -0.023093 0.041487 -0.011661 -0.015878 -0.001592 -0.000679 34O 1px -0.073993 0.008388 0.047887 0.054382 0.007159 0.002228 34O 1py 0.023040 0.052314 0.070389 -0.020348 0.029298 0.041690 34O 2pz -0.007190 -0.078997 0.017892 0.068144 0.022604 -0.005247 34O 2px 0.118948 0.149724 0.191477 -0.113772 -0.217151 0.270400 34O 2py 0.027938 -0.026892 -0.128989 -0.027602 0.038509 -0.094284 34O 3pz -0.008686 0.034710 -0.120286 -0.281944 -0.260702 -0.070549 34O 3px -0.529232 0.521857 0.522908 0.396547 -0.000505 0.584256 34O 3py -0.295567 -0.250350 0.341942 -0.084044 -0.002160 0.425497 34O 1dz2 0.004347 -0.000999 -0.000785 -0.000319 -0.000158 -0.001472 34O 1dxz 0.000001 -0.001729 0.001726 -0.000637 0.000751 0.002569 34O 1dyz 0.000035 -0.000196 -0.003708 -0.001655 -0.002771 -0.000152 34O 1dx2y2 -0.001568 -0.002711 -0.002257 0.003466 0.003942 -0.006195 34O 1dxy -0.004206 -0.001505 -0.003657 -0.004412 -0.002966 0.000524 34O 2dz2 0.273911 -0.028543 -0.073766 -0.119786 0.031894 -0.130847 34O 2dxz -0.130021 -0.058464 -0.027181 -0.146307 -0.057220 0.047632 34O 2dyz 0.106086 0.094826 -0.030544 -0.081712 -0.124647 -0.029619 34O 2dx2y2 -0.115104 0.108434 0.155048 0.045233 0.034213 0.032671 34O 2dxy -0.071385 -0.040833 0.054151 -0.182067 -0.058896 0.190924 34O 1f0 -0.001088 0.002237 -0.000140 -0.000290 0.001538 0.004790 34O 1f+1 -0.008237 -0.004160 -0.005845 0.003778 0.009532 -0.008292 34O 1f-1 0.002172 0.001403 0.004049 0.001484 -0.004224 0.007690 34O 1f+2 0.000712 -0.001890 -0.000380 0.001581 0.003280 0.000214 34O 1f-2 -0.002174 0.001491 -0.002934 0.001326 0.004401 -0.002024 34O 1f+3 -0.001870 -0.000153 0.000137 -0.001833 0.000824 -0.009133 34O 1f-3 -0.000359 -0.006461 0.005405 0.000250 -0.012140 0.007470 35O 1s 0.000969 0.004343 -0.004054 0.003961 -0.001633 -0.002906 35O 2s 0.002099 0.012308 -0.008272 0.011748 -0.001540 -0.011380 35O 3s 0.005905 -0.036288 -0.043590 -0.068541 -0.051461 0.111260 35O 4s -0.042688 -0.208876 0.540342 -0.022429 0.491271 -0.327275 35O 5s -1.139891 1.139113 0.184514 2.016851 -1.141708 -1.076808 35O 1pz 0.007262 -0.107551 0.002622 0.034732 -0.063866 0.037427 35O 1px -0.062424 0.032713 -0.059261 0.057718 -0.064976 0.026603 35O 1py -0.041951 -0.000711 0.014525 -0.042962 0.018112 0.043469 35O 2pz -0.056347 0.103480 -0.004340 0.078815 0.007580 -0.084769 35O 2px -0.108554 0.016330 0.348355 0.174815 0.161929 -0.352172 35O 2py -0.052344 0.044121 0.106874 0.183588 0.030488 -0.214194 35O 3pz 0.522032 -0.764556 -0.268260 -0.248302 -0.171844 0.517152 35O 3px -0.277400 -0.144955 0.222913 1.271643 -0.588582 -0.484610 35O 3py -0.213103 -0.327007 0.101954 0.315800 -0.197805 0.079109 35O 1dz2 -0.004847 0.004436 0.004236 0.003645 0.003357 -0.008165 35O 1dxz 0.000636 0.005331 -0.004906 0.001502 0.000816 -0.002183 35O 1dyz 0.000024 0.006977 -0.004012 0.005445 0.001220 -0.002516 35O 1dx2y2 0.001664 -0.005985 -0.002829 -0.003795 -0.005980 0.007186 35O 1dxy -0.002052 0.000854 -0.004497 0.002054 -0.005062 0.004550 35O 2dz2 -0.063075 0.010585 0.066254 0.003122 -0.051206 -0.143893 35O 2dxz 0.164438 -0.099863 -0.189179 -0.021403 -0.172962 0.112532 35O 2dyz 0.064382 0.149531 -0.077244 0.084967 -0.103305 0.045700 35O 2dx2y2 -0.020900 -0.076560 -0.113185 0.162500 -0.231813 -0.013045 35O 2dxy -0.282311 0.053638 -0.012968 0.198476 -0.211928 0.025345 35O 1f0 0.004769 -0.002006 -0.002753 -0.006493 -0.001644 0.002035 35O 1f+1 0.003908 0.008416 -0.010743 -0.009447 0.002525 0.010430 35O 1f-1 0.001864 0.001951 -0.006693 -0.004952 0.001441 0.008489 35O 1f+2 0.000923 0.000372 0.001057 -0.001305 -0.000737 0.000978 35O 1f-2 -0.004679 0.004391 0.002412 0.009384 0.003272 -0.012327 35O 1f+3 0.000263 0.003357 -0.003705 -0.002400 0.003984 0.003795 35O 1f-3 0.000124 -0.001690 -0.014792 -0.006185 -0.011139 0.016996 378 379 380 381 382 383 2.19573 2.20844 2.21511 2.22512 2.22858 2.23403 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000756 -0.007789 -0.000214 0.001215 -0.001121 -0.000593 0Cu 2s -0.000773 0.010165 0.000488 -0.004837 -0.002372 0.002157 0Cu 3s 0.008961 -0.088635 -0.002103 0.008474 -0.019169 -0.004502 0Cu 4s -0.003909 0.010897 -0.003299 0.043430 0.050712 -0.020777 0Cu 5s -0.042044 0.648072 0.002936 -0.354634 -0.531680 0.165536 0Cu 6s 0.139123 -0.308789 -0.021403 -0.095581 0.021501 0.310694 0Cu 1pz -0.036212 0.000724 0.023300 -0.016125 -0.031701 -0.007756 0Cu 1px -0.023554 0.043326 0.003312 0.016663 -0.015135 -0.021888 0Cu 1py 0.016758 0.037871 0.026073 -0.000184 0.013507 -0.005068 0Cu 2pz 0.135947 -0.001967 -0.079995 0.059552 0.116477 0.030033 0Cu 2px 0.087735 -0.160860 -0.010214 -0.060358 0.055379 0.081529 0Cu 2py -0.062247 -0.141492 -0.096750 0.000859 -0.045194 0.018353 0Cu 3pz -0.206388 -0.005750 0.050502 -0.080229 -0.145852 -0.054407 0Cu 3px -0.126784 0.226122 -0.004341 0.073230 -0.065919 -0.118278 0Cu 3py 0.086630 0.207576 0.129240 -0.003407 0.018108 -0.025390 0Cu 1dz2 0.010838 0.004049 0.027538 0.030276 0.016576 -0.021781 0Cu 1dxz -0.027335 -0.012177 -0.039183 0.036138 -0.035652 -0.002798 0Cu 1dyz -0.002313 -0.011909 -0.021416 0.003324 0.001808 -0.005435 0Cu 1dx2y2 -0.005915 0.000220 -0.023888 -0.056122 -0.020460 0.016999 0Cu 1dxy -0.004226 0.022787 0.020295 -0.011568 -0.018144 0.022022 0Cu 2dz2 -0.010527 -0.011053 -0.016906 0.008529 -0.002634 -0.005489 0Cu 2dxz 0.015260 -0.010958 0.017401 0.012770 0.008092 0.000509 0Cu 2dyz 0.003643 0.002793 -0.009774 0.001250 -0.003030 -0.004047 0Cu 2dx2y2 0.007684 0.020394 0.007274 -0.019363 -0.001282 0.005191 0Cu 2dxy -0.000802 -0.005088 -0.005408 -0.003306 0.006207 0.005855 0Cu 3dz2 -0.028216 0.041555 0.013340 -0.205563 -0.083337 0.142889 0Cu 3dxz 0.076695 0.085922 0.064421 -0.241628 0.117516 0.013111 0Cu 3dyz -0.042231 0.039476 0.214959 -0.027619 -0.019716 0.071815 0Cu 3dx2y2 -0.008081 -0.086548 0.065232 0.397564 0.095670 -0.113693 0Cu 3dxy -0.015868 -0.099172 -0.047111 0.083001 0.047168 -0.155587 0Cu 4pz 0.602974 0.005582 0.292037 0.079177 -0.342709 0.361547 0Cu 4px 0.267510 -0.241034 0.054740 -0.038926 -0.156021 0.230804 0Cu 4py -0.179801 -0.519946 0.324334 0.180047 0.199646 0.290872 0Cu 4dz2 0.023281 -0.071725 0.003315 -0.381481 -0.140704 0.100615 0Cu 4dxz 0.301368 -0.626736 -0.250316 -0.341364 0.073505 0.436812 0Cu 4dyz 0.625695 0.208537 -0.177263 -0.106319 -0.010660 0.036472 0Cu 4dx2y2 0.216947 0.462483 0.002546 0.701878 0.356650 -0.494644 0Cu 4dxy -0.088548 -0.181777 -0.285986 0.284586 0.353343 -0.311914 0Cu 1f0 0.000368 0.001388 0.001817 0.000876 -0.002016 0.001921 0Cu 1f+1 -0.002504 0.000045 -0.000893 -0.000403 -0.000862 0.001524 0Cu 1f-1 -0.000923 -0.000096 -0.006396 -0.000772 -0.003188 0.000568 0Cu 1f+2 0.003336 0.000988 0.007371 0.000533 -0.002963 0.002288 0Cu 1f-2 -0.000763 0.001110 0.002967 0.000581 -0.006615 0.002394 0Cu 1f+3 -0.001526 -0.001517 -0.003630 -0.001762 0.001626 -0.000920 0Cu 1f-3 0.001120 0.001350 -0.001076 0.000735 -0.000563 0.001347 1Cu 1s -0.000895 0.007744 -0.000584 -0.000892 -0.001168 0.000781 1Cu 2s 0.000852 -0.010049 0.000896 0.005050 -0.001858 -0.001522 1Cu 3s -0.010708 0.088219 -0.006438 -0.003728 -0.018957 0.008115 1Cu 4s 0.005176 -0.011663 -0.001952 -0.051700 0.044695 0.008991 1Cu 5s 0.032174 -0.639709 0.027179 0.456551 -0.489494 -0.039177 1Cu 6s -0.148235 0.305404 -0.025987 0.113302 0.017541 -0.337611 1Cu 1pz -0.040311 0.000149 -0.020176 -0.023556 0.025933 -0.016726 1Cu 1px -0.024397 0.043013 -0.003862 0.015479 0.015448 -0.026931 1Cu 1py 0.014030 0.036887 -0.029009 0.001407 -0.010803 -0.000725 1Cu 2pz 0.150919 -0.000141 0.068402 0.086432 -0.094967 0.062418 1Cu 2px 0.090791 -0.159808 0.012244 -0.056055 -0.056276 0.099825 1Cu 2py -0.052208 -0.137819 0.107667 -0.004353 0.035170 0.003447 1Cu 3pz -0.224701 -0.005474 -0.034584 -0.110100 0.114429 -0.089652 1Cu 3px -0.130372 0.225583 0.001370 0.068750 0.065039 -0.138901 1Cu 3py 0.073902 0.202489 -0.144284 -0.002285 -0.004988 -0.015779 1Cu 1dz2 -0.012651 -0.002727 0.026282 -0.031109 0.016733 0.024669 1Cu 1dxz 0.024304 0.010622 -0.036635 -0.036542 -0.044358 0.000644 1Cu 1dyz 0.004824 0.010949 -0.022043 -0.005234 0.000346 0.000570 1Cu 1dx2y2 0.002238 -0.001259 -0.024604 0.058258 -0.014333 -0.017778 1Cu 1dxy 0.006355 -0.021262 0.022539 0.011648 -0.016915 -0.018787 1Cu 2dz2 0.011557 0.010288 -0.016990 -0.009638 -0.003041 0.002226 1Cu 2dxz -0.015210 0.011523 0.016656 -0.011124 0.005342 0.002006 1Cu 2dyz 0.003933 -0.003554 -0.009825 -0.001687 -0.002558 0.002902 1Cu 2dx2y2 -0.006791 -0.019923 0.007655 0.019144 0.000923 -0.003183 1Cu 2dxy 0.003732 0.004659 -0.005160 0.002664 0.005454 -0.008293 1Cu 3dz2 0.012270 -0.040700 0.017820 0.221031 -0.080170 -0.123405 1Cu 3dxz -0.061724 -0.081401 0.058311 0.229263 0.175356 -0.023328 1Cu 3dyz -0.054129 -0.026774 0.219820 0.046174 -0.017076 -0.026482 1Cu 3dx2y2 0.011888 0.087940 0.069623 -0.403433 0.050980 0.105576 1Cu 3dxy -0.029111 0.095269 -0.061992 -0.080082 0.047814 0.158115 1Cu 4pz 0.583469 -0.006992 -0.317902 -0.015061 0.459687 0.244407 1Cu 4px 0.265247 -0.243845 -0.050959 -0.054145 0.185091 0.177880 1Cu 4py -0.219306 -0.533562 -0.328120 0.198502 -0.155012 0.342054 1Cu 4dz2 0.030673 0.068042 -0.041519 0.414837 -0.072921 -0.074316 1Cu 4dxz -0.330235 0.622822 -0.226998 0.314063 0.069789 -0.510074 1Cu 4dyz -0.502827 -0.206947 -0.176546 0.060566 -0.041875 -0.124114 1Cu 4dx2y2 -0.183597 -0.456302 0.042300 -0.780220 0.243203 0.392536 1Cu 4dxy 0.120505 0.173489 -0.312390 -0.372996 0.331158 0.199267 1Cu 1f0 -0.000300 0.001327 -0.001996 0.000361 0.002504 0.001258 1Cu 1f+1 -0.001686 0.000066 0.000782 -0.000316 0.001156 0.001437 1Cu 1f-1 -0.001790 0.000214 0.006259 -0.000834 0.003497 0.000450 1Cu 1f+2 0.002457 0.000624 -0.007377 -0.000354 0.003003 0.000834 1Cu 1f-2 0.001190 0.000874 -0.003165 -0.000296 0.006906 0.000516 1Cu 1f+3 -0.001548 -0.001335 0.003826 -0.001194 -0.001850 -0.000090 1Cu 1f-3 0.000014 0.001398 0.000817 0.000709 0.000708 0.001179 2C 1s 0.000573 -0.001534 0.001977 0.002991 -0.000393 0.003861 2C 2s 0.013647 -0.010835 0.009478 0.006691 -0.000554 -0.006034 2C 3s -0.231490 0.191799 -0.102736 -0.070751 -0.042563 0.066053 2C 4s 0.981711 -0.843093 0.297722 0.141098 0.333132 -0.335112 2C 5s -2.310621 1.686562 -0.567882 0.752308 0.858246 5.123053 2C 1pz 0.034684 0.029764 -0.008607 -0.022100 0.048530 -0.071366 2C 1px 0.010572 -0.064452 -0.070928 0.003387 -0.045500 0.073559 2C 1py -0.016005 -0.005689 0.020392 -0.078297 -0.053962 -0.235031 2C 2pz 0.599343 -0.588684 0.165396 -0.002738 0.110100 -0.417570 2C 2px 0.041642 0.061617 0.114062 -0.041305 0.113676 -0.303255 2C 2py 0.576223 -0.310636 -0.010174 0.140895 0.312630 0.243142 2C 3pz -0.608964 0.436754 -0.066296 0.234059 0.216645 1.066243 2C 3px -0.152311 -0.011769 -0.127165 -0.148077 -0.022861 0.389999 2C 3py -0.150712 0.190765 -0.115971 0.049444 0.174054 0.672802 2C 1dz2 -0.005782 -0.036128 0.041135 0.019498 -0.002483 -0.018625 2C 1dxz 0.007745 0.034677 -0.043572 -0.044297 -0.038936 -0.009995 2C 1dyz 0.008124 -0.010101 0.010690 0.034702 0.005049 0.048428 2C 1dx2y2 -0.017235 -0.014367 0.017309 0.022928 -0.008168 -0.018079 2C 1dxy 0.001809 0.027700 -0.074101 -0.062334 -0.002799 0.045459 2C 2dz2 0.109200 -0.082891 -0.064909 -0.079256 -0.025286 -0.087233 2C 2dxz 0.009108 -0.132285 0.214216 0.119643 0.168075 -0.158512 2C 2dyz 0.195454 -0.089685 -0.108205 -0.049721 0.052595 0.010663 2C 2dx2y2 -0.080276 0.064192 -0.124339 -0.090061 -0.099605 0.042908 2C 2dxy 0.011651 -0.123097 0.357559 0.249915 0.186921 -0.128387 2C 1f0 -0.006927 -0.003931 0.033825 0.048551 -0.026298 0.003399 2C 1f+1 0.025510 -0.006494 -0.025822 -0.028504 0.022499 -0.009142 2C 1f-1 0.014173 -0.008615 0.001180 -0.028211 0.016288 0.004944 2C 1f+2 0.004289 0.026265 -0.017014 -0.033368 0.001931 0.007807 2C 1f-2 -0.083945 0.067768 -0.046978 0.010112 -0.026300 0.105339 2C 1f+3 0.108488 -0.065798 0.026943 -0.003306 -0.013230 -0.162518 2C 1f-3 -0.104409 0.041137 -0.022681 0.031147 0.006079 0.136928 3C 1s 0.003766 -0.000524 -0.001230 -0.000995 -0.001478 0.002396 3C 2s 0.021574 0.009337 -0.008073 0.005785 0.006383 0.011118 3C 3s -0.334156 -0.166507 0.092464 -0.095045 -0.119668 -0.091355 3C 4s 1.287193 0.751904 -0.297902 0.419922 0.592015 0.114921 3C 5s -2.443601 -2.449050 0.733810 -3.179232 -2.997130 -1.420656 3C 1pz -0.034132 0.031796 0.026578 0.138219 0.009688 -0.019754 3C 1px 0.002698 -0.041317 -0.095049 -0.001191 0.136872 0.042016 3C 1py 0.026754 -0.047384 -0.016285 0.012584 -0.032978 0.011739 3C 2pz 0.460243 0.332984 -0.103198 -0.149688 0.240556 0.015196 3C 2px 0.297676 0.339714 0.076776 0.129395 -0.204976 -0.077309 3C 2py -0.771506 -0.456447 0.196444 -0.365189 -0.523633 -0.071813 3C 3pz -0.302664 -0.145743 0.148323 -0.265239 -0.434155 -0.254453 3C 3px -0.148070 -0.274397 0.012485 -0.454478 -0.046778 0.015059 3C 3py 0.565325 0.609066 -0.158492 0.670069 0.684621 0.318498 3C 1dz2 -0.019636 -0.008402 0.020157 0.032099 -0.045017 -0.020228 3C 1dxz -0.009989 0.029937 -0.021709 -0.064700 0.049315 0.008547 3C 1dyz -0.017370 0.014423 -0.027058 0.000621 0.032591 0.004020 3C 1dx2y2 -0.021750 0.020040 -0.016392 -0.057974 0.027041 0.004409 3C 1dxy -0.001950 -0.025836 0.048186 0.028710 -0.015207 -0.003555 3C 2dz2 -0.050141 0.041488 -0.213359 -0.255895 0.192111 0.063819 3C 2dxz 0.066254 -0.021240 0.260612 0.257398 -0.295264 -0.093336 3C 2dyz -0.142928 -0.157190 0.123198 0.103055 -0.241320 -0.020157 3C 2dx2y2 -0.117076 -0.163507 0.200815 0.075800 -0.321394 -0.053038 3C 2dxy -0.132135 -0.030360 -0.134276 -0.161093 0.141264 0.037047 3C 1f0 -0.033046 -0.037847 0.031209 -0.060398 -0.007525 0.006931 3C 1f+1 -0.102234 -0.129080 0.038002 -0.081869 -0.114409 -0.035097 3C 1f-1 -0.061591 -0.036703 -0.005833 -0.024021 -0.053998 -0.019462 3C 1f+2 0.067070 0.070550 -0.039944 0.033057 0.080049 0.036161 3C 1f-2 -0.041410 -0.026523 0.036915 -0.025790 -0.029881 -0.001332 3C 1f+3 -0.023308 -0.009198 0.029289 -0.081249 0.034889 -0.001675 3C 1f-3 -0.053731 -0.026986 0.007411 -0.044486 -0.029431 -0.022104 4C 1s -0.018762 0.015113 -0.000832 -0.005959 -0.011368 -0.001523 4C 2s -0.063940 0.051787 -0.001972 -0.020618 -0.038042 -0.009157 4C 3s 0.518002 -0.117853 -0.088956 0.003524 0.380328 0.003262 4C 4s -0.467216 -1.684590 0.543365 1.095622 -0.678716 1.121332 4C 5s 2.186157 -2.284746 1.211259 0.121564 -0.020266 -2.535759 4C 1pz -0.091955 -0.030914 -0.050013 0.058586 0.147611 0.338899 4C 1px 0.019150 0.260331 -0.025290 0.135031 -0.264571 -0.052277 4C 1py -0.036816 0.047849 -0.055325 0.083072 0.008501 0.251386 4C 2pz 0.959260 -0.905657 0.485498 0.228468 -0.364601 -0.591917 4C 2px -0.397877 -0.861892 -0.295857 -0.150797 1.189276 -0.101855 4C 2py 0.404287 -0.767982 0.196548 0.052426 0.183304 -0.528279 4C 3pz -0.495010 0.274431 0.470244 0.458060 0.727403 2.494032 4C 3px -0.278615 0.546718 -0.130278 0.624639 -0.061378 -0.072658 4C 3py -0.816945 0.238495 0.217940 0.519171 0.395785 1.572980 4C 1dz2 0.001664 -0.000657 -0.013584 0.015631 -0.006280 0.018980 4C 1dxz 0.014662 -0.041223 0.018693 -0.022867 0.039303 0.048514 4C 1dyz -0.002767 -0.000695 0.014150 0.021821 -0.013468 0.050654 4C 1dx2y2 -0.023093 0.019810 0.018584 -0.021553 -0.017055 -0.049067 4C 1dxy -0.007469 -0.014025 -0.013646 -0.041270 0.026084 0.017451 4C 2dz2 -0.273400 0.468511 -0.165713 -0.209399 -0.611462 -0.041669 4C 2dxz -0.456294 0.054484 0.280341 0.082295 0.478369 -0.252185 4C 2dyz -0.327551 0.213272 0.113263 0.140845 -0.105579 0.168861 4C 2dx2y2 0.275269 -0.536049 0.292048 0.213459 0.215549 -0.199240 4C 2dxy -0.110486 -0.339762 0.005483 -0.008116 0.296177 0.004128 4C 1f0 -0.017016 -0.005197 0.036506 -0.005655 0.005400 -0.042885 4C 1f+1 -0.010535 0.037936 -0.029443 -0.036943 -0.033494 -0.041743 4C 1f-1 -0.025705 0.011696 -0.012303 0.008879 0.021465 0.076276 4C 1f+2 0.012958 -0.022979 0.003605 -0.017135 -0.019756 -0.022001 4C 1f-2 -0.015821 0.045570 -0.027336 0.003457 -0.024541 0.026705 4C 1f+3 0.008143 -0.000008 -0.007031 -0.018708 0.020051 0.016559 4C 1f-3 -0.001538 0.024959 -0.001431 -0.029381 0.011608 0.013536 5C 1s -0.022601 -0.014892 0.001732 0.002066 -0.011971 -0.003130 5C 2s -0.077827 -0.049846 0.005305 0.007279 -0.038628 -0.009913 5C 3s 0.312282 0.350716 0.061996 -0.045949 0.238803 -0.073997 5C 4s 1.659256 -0.118946 -0.502556 -0.329010 -0.087251 0.871920 5C 5s 3.246094 2.120520 -1.251596 1.655152 2.120900 1.013795 5C 1pz 0.038477 -0.107353 0.152921 -0.196707 -0.048205 -0.013936 5C 1px -0.105472 0.150875 -0.296240 0.048177 -0.178821 -0.145157 5C 1py 0.042531 0.137241 -0.133058 0.183695 0.108218 -0.029874 5C 2pz 0.538466 0.529248 -0.585603 0.437507 0.417526 0.181795 5C 2px 1.060269 -0.057959 0.859960 0.087896 0.426667 0.323610 5C 2py -1.319820 -0.836984 0.607526 -0.495340 -0.756056 -0.234812 5C 3pz -0.100128 -0.931128 -0.014870 -1.055987 -0.794593 -0.160841 5C 3px -0.119518 0.097141 -0.465851 -0.142463 -0.532871 -0.648957 5C 3py 0.468273 0.879563 0.119760 1.534975 1.296099 0.418763 5C 1dz2 0.011239 0.015958 -0.030423 0.013754 -0.004173 0.013644 5C 1dxz 0.024785 0.003921 0.037509 -0.036617 0.033514 0.019756 5C 1dyz 0.000941 0.002204 0.025914 -0.010788 0.020742 0.005891 5C 1dx2y2 -0.030904 -0.014765 0.028787 -0.004098 0.029755 0.032957 5C 1dxy -0.024823 0.024715 -0.037874 0.039272 -0.001699 -0.015281 5C 2dz2 -0.289655 -0.030270 -0.030358 -0.052254 -0.152397 -0.115399 5C 2dxz -0.325804 -0.287840 0.176226 -0.241695 -0.093887 0.030620 5C 2dyz 0.212073 0.099017 0.343508 0.242188 -0.051313 -0.111913 5C 2dx2y2 0.756369 0.259012 0.283228 0.100613 0.025366 0.016118 5C 2dxy 0.152265 0.455267 -0.843121 -0.358827 0.778906 0.086801 5C 1f0 -0.002028 0.013914 -0.029413 0.043650 0.013111 -0.004719 5C 1f+1 -0.031901 -0.010478 0.029975 -0.018142 0.006056 0.000449 5C 1f-1 -0.005740 0.001962 -0.025223 0.029207 -0.001097 -0.000205 5C 1f+2 0.022573 0.042005 -0.026619 0.017553 0.029683 0.009350 5C 1f-2 0.032926 0.001874 0.017222 0.003549 0.050817 0.029001 5C 1f+3 -0.040053 -0.006894 -0.015211 -0.032870 0.013651 -0.009251 5C 1f-3 0.014024 0.027680 -0.041391 -0.032288 0.014169 0.011232 6C 1s 0.024865 0.014760 0.000304 0.000621 -0.010895 0.005913 6C 2s 0.085378 0.049401 0.000516 0.001333 -0.034715 0.018939 6C 3s -0.436048 -0.345847 0.058373 -0.000664 0.251356 0.021078 6C 4s -1.279241 0.116048 -0.282678 0.262545 -0.388335 -0.867588 6C 5s -2.659951 -2.151347 -0.853313 -2.011087 1.973477 -1.624499 6C 1pz 0.091514 -0.117402 -0.134171 -0.190757 0.043459 -0.033989 6C 1px -0.079797 0.170131 0.299662 0.026678 0.200639 -0.155582 6C 1py -0.010765 0.146488 0.119361 0.186003 -0.124775 0.000714 6C 2pz 0.348203 0.564800 0.479152 0.478129 -0.368886 0.288731 6C 2px 0.957828 -0.127653 -0.911633 0.161687 -0.401486 0.421447 6C 2py -1.087925 -0.869733 -0.463143 -0.591454 0.697102 -0.426653 6C 3pz 0.061866 -0.936297 0.117833 -1.014485 0.797285 -0.196562 6C 3px 0.000240 0.113035 0.522409 -0.103544 0.617609 -0.642206 6C 3py 0.253629 0.881198 -0.274328 1.472238 -1.295398 0.461891 6C 1dz2 -0.012389 -0.017525 -0.027113 -0.013945 -0.013902 -0.016229 6C 1dxz -0.025230 -0.001566 0.038690 0.032603 0.032276 -0.023336 6C 1dyz -0.007617 -0.000700 0.025517 0.007805 0.028359 -0.007592 6C 1dx2y2 0.034873 0.016134 0.029429 0.001602 0.032812 -0.034686 6C 1dxy 0.023905 -0.026866 -0.036887 -0.037449 -0.003920 0.013241 6C 2dz2 0.219196 0.026465 -0.052885 0.080683 -0.147726 0.164801 6C 2dxz 0.269763 0.300667 0.139390 0.243555 -0.069858 -0.008377 6C 2dyz -0.204896 -0.084396 0.334396 -0.205210 -0.032656 0.126796 6C 2dx2y2 -0.761128 -0.236811 0.330395 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32O 1dyz -0.002250 0.000568 0.005180 -0.002636 0.001284 -0.000064 32O 1dx2y2 0.001423 0.003038 -0.000003 0.004794 0.002027 -0.001600 32O 1dxy -0.003995 0.000789 -0.000889 0.005432 0.003705 0.000392 32O 2dz2 0.087226 0.016529 -0.123882 0.006676 -0.022769 -0.011243 32O 2dxz -0.114966 0.016597 0.192940 -0.110585 0.131453 0.067834 32O 2dyz -0.116044 -0.052650 0.162789 -0.037653 0.027609 0.026360 32O 2dx2y2 -0.055614 -0.154187 0.111827 0.258324 -0.052918 -0.073163 32O 2dxy -0.052443 0.013185 0.021993 0.071787 0.103771 0.013030 32O 1f0 -0.000957 0.009146 -0.003683 0.006034 0.013745 0.002773 32O 1f+1 0.005089 -0.007059 -0.000818 -0.001990 -0.008507 -0.000535 32O 1f-1 0.004207 0.007073 -0.014093 0.016946 0.009851 0.000134 32O 1f+2 -0.000995 -0.005224 0.004821 -0.002080 -0.008200 -0.003162 32O 1f-2 -0.014133 0.008997 0.014015 0.007814 0.014499 -0.001008 32O 1f+3 0.002196 -0.000539 -0.001424 0.002359 -0.001448 -0.001552 32O 1f-3 0.005512 -0.005243 -0.010013 -0.000559 -0.007016 0.001635 33O 1s -0.000332 -0.002465 -0.004602 -0.001558 0.001653 0.002085 33O 2s 0.000383 -0.004294 -0.011897 -0.005269 0.007432 0.003300 33O 3s -0.045113 -0.025848 0.022171 0.039036 -0.089204 0.034407 33O 4s 0.300493 0.401842 0.347190 -0.224337 0.357478 -0.311483 33O 5s 0.779842 -1.920074 -1.745519 0.987791 0.935064 0.561884 33O 1pz 0.015333 -0.052691 -0.046479 0.025310 -0.063568 0.019853 33O 1px -0.014262 0.088726 0.003316 0.004833 0.010104 -0.078513 33O 1py -0.017352 0.026730 0.053607 -0.099612 -0.057794 0.036751 33O 2pz 0.147208 0.010670 -0.051291 0.050104 0.280042 -0.114705 33O 2px -0.141058 -0.114514 0.011916 -0.010137 -0.267365 0.185795 33O 2py 0.045795 -0.056998 -0.104720 0.118117 0.103776 -0.061577 33O 3pz 0.686752 -0.861419 -0.196964 -0.030806 -0.196248 0.604328 33O 3px -0.586386 0.923493 0.601263 -0.228000 -0.626712 -0.375833 33O 3py 0.265582 -0.134594 0.418161 -0.312360 -0.264546 0.186520 33O 1dz2 0.000921 -0.004250 -0.001196 0.001718 0.000372 0.004592 33O 1dxz -0.000526 0.006344 0.001474 0.001066 0.011398 -0.008439 33O 1dyz 0.001909 -0.006410 -0.005336 0.001594 0.003812 -0.000629 33O 1dx2y2 -0.001440 -0.001907 0.003561 -0.003055 -0.006531 0.005527 33O 1dxy 0.000200 0.000400 0.000608 -0.000414 0.002393 0.000601 33O 2dz2 0.041676 -0.145679 -0.181619 0.165897 -0.160091 0.028763 33O 2dxz -0.243891 0.388909 0.133001 -0.101141 0.135504 -0.289102 33O 2dyz -0.029536 -0.173987 -0.095165 0.033098 -0.005668 0.011188 33O 2dx2y2 0.052277 -0.199890 -0.034282 -0.019463 0.017458 0.100046 33O 2dxy -0.080607 0.048666 -0.100984 0.081356 0.066944 0.037438 33O 1f0 0.000295 -0.001452 0.007190 0.001032 -0.002161 0.010442 33O 1f+1 0.000723 -0.007624 -0.001259 -0.002821 -0.009955 0.006796 33O 1f-1 0.004035 0.001519 -0.004074 0.006679 0.007760 -0.005972 33O 1f+2 0.003578 0.008559 -0.000777 -0.002899 0.010491 -0.011843 33O 1f-2 -0.000140 -0.003986 0.003133 -0.004492 -0.006573 -0.000301 33O 1f+3 0.003688 0.003389 0.003364 -0.002105 0.006836 -0.002200 33O 1f-3 0.003314 -0.005366 -0.001170 -0.000115 -0.000427 -0.005907 34O 1s -0.001935 0.001203 0.003426 0.000286 -0.000475 -0.002419 34O 2s -0.004647 0.001807 0.006512 0.001791 -0.001801 -0.006623 34O 3s -0.023617 0.020766 0.048700 -0.039133 0.011018 0.014209 34O 4s 0.246673 -0.231183 -0.620544 0.294386 0.046848 0.017726 34O 5s 1.918898 0.603951 0.282513 -0.366465 0.026815 0.714013 34O 1pz -0.015520 -0.049325 -0.002863 0.062848 0.052788 -0.069425 34O 1px 0.063354 0.046785 0.048656 0.014820 0.046846 -0.026862 34O 1py -0.002533 -0.023789 -0.057185 0.007704 0.098507 -0.025703 34O 2pz 0.034261 0.063400 0.005401 -0.078263 -0.108360 0.061345 34O 2px 0.256622 -0.114838 -0.359617 0.059606 -0.080473 0.158298 34O 2py -0.116099 0.006801 0.104371 -0.000283 0.010625 -0.056483 34O 3pz -0.025192 0.101928 -0.008219 0.411356 0.199262 -0.182074 34O 3px 1.468800 0.635161 0.014046 0.306065 0.180219 0.182461 34O 3py -0.485855 -0.376692 -0.274306 -0.135528 0.164129 0.107677 34O 1dz2 0.000142 -0.002310 -0.004357 -0.004297 -0.004959 -0.000533 34O 1dxz 0.001002 0.001780 -0.003193 -0.000105 -0.000761 0.001640 34O 1dyz -0.001512 -0.003674 0.004357 -0.000973 0.001500 -0.000541 34O 1dx2y2 -0.000286 0.003561 0.009481 0.000893 0.001978 -0.004436 34O 1dxy -0.001430 -0.004442 -0.005898 0.002412 0.000182 0.000687 34O 2dz2 -0.176410 -0.131314 -0.150195 -0.085162 0.006431 -0.087599 34O 2dxz 0.012427 0.030765 -0.077690 0.092351 0.066054 -0.068158 34O 2dyz 0.080802 -0.044952 -0.007993 0.039698 -0.032608 0.015058 34O 2dx2y2 0.368068 0.179705 0.024383 0.091854 0.168503 -0.042494 34O 2dxy -0.201574 -0.232392 -0.253111 0.175115 0.220719 -0.064689 34O 1f0 -0.000600 0.001242 0.002671 0.004173 0.004896 -0.003463 34O 1f+1 -0.003845 0.008342 0.012524 -0.001397 0.000022 -0.004820 34O 1f-1 0.000032 -0.002483 -0.001659 -0.000659 -0.002131 0.001744 34O 1f+2 -0.002899 -0.002386 0.002405 -0.003854 0.002292 -0.002372 34O 1f-2 -0.006840 -0.001908 0.006927 0.002813 0.009637 -0.005982 34O 1f+3 0.001021 0.004995 0.004354 -0.005145 0.007371 -0.004613 34O 1f-3 0.003690 -0.009649 -0.008412 -0.002430 -0.006240 0.005306 35O 1s 0.000300 0.004116 0.001554 0.000396 0.003000 -0.000521 35O 2s 0.001109 0.008782 0.002363 0.000520 0.006010 -0.003486 35O 3s -0.015335 0.049925 0.031118 -0.008809 0.042477 0.049537 35O 4s 0.078849 -0.587469 -0.286885 0.082688 -0.529175 -0.260816 35O 5s 0.230094 -1.355246 -0.055315 0.713727 -0.537006 0.718168 35O 1pz -0.004006 -0.007546 0.039153 -0.004555 0.007640 0.002267 35O 1px 0.016302 0.005091 -0.002677 0.047399 0.026276 0.025444 35O 1py -0.034523 -0.029409 -0.050477 0.085543 0.044305 -0.024776 35O 2pz 0.043967 -0.078735 -0.011383 0.004505 -0.073680 0.032748 35O 2px 0.023049 -0.396703 -0.104870 0.033158 -0.341593 -0.057561 35O 2py 0.065001 -0.185130 0.027907 -0.064937 -0.221106 0.029102 35O 3pz 0.196831 -0.172292 0.231590 0.177490 0.195134 -0.074438 35O 3px 0.095721 -0.919092 0.025036 0.704078 -0.291296 0.366592 35O 3py 0.193348 -0.447972 -0.251118 0.698998 0.012766 -0.088196 35O 1dz2 -0.000702 -0.001613 -0.002029 -0.000594 -0.004215 -0.001505 35O 1dxz 0.001139 0.002323 0.001570 -0.000516 0.005003 0.003466 35O 1dyz 0.002468 0.002646 0.005833 -0.001106 -0.002242 0.002418 35O 1dx2y2 -0.001222 0.002953 -0.003307 0.006417 0.007238 -0.000197 35O 1dxy 0.000590 0.003323 0.001343 0.006416 0.004633 0.000599 35O 2dz2 -0.087617 0.170597 0.023358 -0.190401 0.066402 -0.123512 35O 2dxz 0.122171 -0.033813 0.178123 -0.088797 0.059304 0.108320 35O 2dyz 0.004639 0.127686 0.136426 -0.067468 0.020385 0.127901 35O 2dx2y2 0.016426 -0.062037 0.037726 0.156456 0.109027 0.091671 35O 2dxy 0.038399 -0.134388 -0.056662 0.247334 0.024496 0.002889 35O 1f0 0.001569 0.006277 0.002012 0.002319 0.003688 -0.003507 35O 1f+1 0.002698 0.005819 -0.002783 0.004538 0.003741 0.010420 35O 1f-1 0.002817 0.001568 0.000963 0.001042 -0.002666 0.003581 35O 1f+2 -0.003144 0.000788 -0.005907 0.002497 0.005134 0.002644 35O 1f-2 0.003308 -0.010025 -0.000119 -0.007203 -0.006311 0.001772 35O 1f+3 -0.000346 0.002007 0.004337 -0.000239 0.003420 0.009022 35O 1f-3 -0.000074 0.015371 0.005702 0.000100 0.012559 0.000835 384 385 386 387 388 389 2.23523 2.23993 2.24672 2.24997 2.25396 2.26560 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000140 0.001278 -0.000014 0.008857 0.001339 -0.000778 0Cu 2s 0.000605 0.000157 -0.002524 0.002088 -0.003278 0.000726 0Cu 3s 0.002845 0.017619 -0.004405 0.123657 0.012700 -0.009310 0Cu 4s -0.014209 -0.023626 0.033678 -0.185283 0.019488 0.006806 0Cu 5s -0.032554 0.303338 -0.312236 2.019946 -0.258487 0.038602 0Cu 6s 0.321347 -0.055323 0.216569 -0.600532 0.256006 -0.215729 0Cu 1pz 0.013413 0.020701 0.024523 -0.004860 0.014781 -0.000123 0Cu 1px -0.016904 0.002869 -0.002884 -0.020252 -0.007463 0.006990 0Cu 1py -0.024981 -0.025806 -0.003318 0.002183 0.031443 0.000174 0Cu 2pz -0.050071 -0.075806 -0.090288 0.019540 -0.051873 0.000258 0Cu 2px 0.062431 -0.011339 0.010574 0.068834 0.027918 -0.026380 0Cu 2py 0.093720 0.093463 0.012459 -0.007166 -0.114845 -0.000986 0Cu 3pz 0.076048 0.093448 0.115358 -0.039365 0.042952 0.004082 0Cu 3px -0.085202 0.020273 -0.013902 -0.036852 -0.039517 0.043431 0Cu 3py -0.140126 -0.104821 -0.017636 0.001249 0.137637 0.002233 0Cu 1dz2 0.002310 0.017936 -0.000198 -0.022970 -0.018412 -0.051014 0Cu 1dxz -0.027723 -0.047735 -0.016039 -0.023194 0.024472 -0.006530 0Cu 1dyz -0.012628 -0.010867 0.018257 -0.005336 0.026783 -0.001930 0Cu 1dx2y2 0.012473 0.006106 0.017542 0.036978 0.025057 -0.023908 0Cu 1dxy 0.018450 -0.037678 -0.045151 0.019691 -0.019606 -0.026836 0Cu 2dz2 -0.000579 -0.019288 0.009945 0.008162 0.002630 0.010099 0Cu 2dxz -0.007511 0.019725 0.008276 0.002032 0.000184 -0.003038 0Cu 2dyz -0.001600 -0.029338 0.026270 0.006147 -0.028237 -0.016533 0Cu 2dx2y2 0.001106 -0.000237 -0.004625 -0.008877 -0.016903 0.003283 0Cu 2dxy 0.001126 -0.006032 0.024411 -0.003436 0.002810 0.008588 0Cu 3dz2 -0.001945 0.105418 -0.108758 0.085903 0.086598 0.209476 0Cu 3dxz 0.184899 0.070679 0.007398 0.158660 -0.109927 0.035576 0Cu 3dyz 0.069838 0.347010 -0.343178 -0.020102 0.130729 0.260229 0Cu 3dx2y2 -0.075537 -0.018107 -0.052556 -0.205050 0.018940 0.089037 0Cu 3dxy -0.092126 0.245825 0.008858 -0.111672 0.086806 0.127227 0Cu 4pz -0.472453 0.172227 0.177382 0.097849 0.276365 -0.116968 0Cu 4px 0.004974 -0.020591 -0.010106 -0.648659 -0.073222 -0.208280 0Cu 4py 0.316152 -0.322734 -0.051072 0.023083 0.313243 0.183065 0Cu 4dz2 0.311735 -0.003254 0.303989 0.266119 -0.122846 -0.898639 0Cu 4dxz 0.251033 -0.211214 -0.204689 0.582175 0.124098 0.049775 0Cu 4dyz -0.119909 -0.873054 0.448965 0.030217 0.046468 -1.684640 0Cu 4dx2y2 -0.704812 -0.357805 0.136339 -0.672371 0.275233 -0.019390 0Cu 4dxy -0.090988 -0.332269 0.167722 0.038441 -0.130917 -0.604831 0Cu 1f0 -0.001210 0.000018 0.001915 -0.001803 -0.000814 -0.000910 0Cu 1f+1 -0.000424 0.000590 -0.002685 0.000549 0.000139 0.000694 0Cu 1f-1 -0.002664 -0.000489 0.000935 -0.001007 -0.006203 0.000142 0Cu 1f+2 0.001190 -0.000154 0.001030 -0.000111 0.000904 -0.001308 0Cu 1f-2 -0.000773 0.005606 -0.004210 -0.002215 0.001793 0.002425 0Cu 1f+3 -0.000015 -0.001962 -0.001202 0.002144 -0.001549 -0.000789 0Cu 1f-3 0.001041 -0.001784 0.001338 0.000808 -0.003627 -0.001201 1Cu 1s -0.000418 0.001314 0.000174 0.008903 0.001479 0.000299 1Cu 2s -0.001059 0.000098 -0.003024 0.002064 -0.003402 -0.000068 1Cu 3s -0.007374 0.017989 -0.002676 0.124241 0.014401 0.003912 1Cu 4s 0.025016 -0.024170 0.037016 -0.185225 0.019026 -0.006685 1Cu 5s -0.092161 0.298708 -0.354719 2.023792 -0.257328 -0.034116 1Cu 6s -0.306144 -0.016179 0.220328 -0.650703 0.220945 0.177434 1Cu 1pz 0.018241 -0.017980 -0.022590 0.005783 -0.015962 -0.000784 1Cu 1px -0.015739 -0.000779 0.002728 0.018238 0.005716 0.011216 1Cu 1py -0.025734 0.028538 0.003660 -0.003728 -0.032412 -0.001831 1Cu 2pz -0.067628 0.065534 0.083153 -0.022937 0.056366 0.002577 1Cu 2px 0.058087 0.003466 -0.010094 -0.061306 -0.021361 -0.041797 1Cu 2py 0.095909 -0.103655 -0.013739 0.012949 0.118423 0.006190 1Cu 3pz 0.096256 -0.077133 -0.105780 0.043824 -0.050602 0.001976 1Cu 3px -0.079524 -0.007962 0.014015 0.025562 0.029447 0.062190 1Cu 3py -0.137910 0.119996 0.019619 -0.009701 -0.142679 -0.005054 1Cu 1dz2 0.001899 0.019206 0.000531 -0.024243 -0.016232 0.049904 1Cu 1dxz 0.021696 -0.047849 -0.013868 -0.022371 0.025904 0.005713 1Cu 1dyz 0.013103 -0.012094 0.018965 -0.005203 0.027010 0.003433 1Cu 1dx2y2 -0.015812 0.005791 0.013164 0.035892 0.026078 0.027613 1Cu 1dxy -0.021929 -0.035633 -0.047502 0.018141 -0.020285 0.023740 1Cu 2dz2 -0.000521 -0.020491 0.010918 0.008490 0.003043 -0.009340 1Cu 2dxz 0.008958 0.021336 0.009670 0.001947 -0.001029 0.001509 1Cu 2dyz -0.000348 -0.029701 0.026395 0.005302 -0.027916 0.018890 1Cu 2dx2y2 -0.001162 -0.000760 -0.005911 -0.008997 -0.017583 -0.001865 1Cu 2dxy -0.000841 -0.005609 0.024496 -0.003147 0.002480 -0.004893 1Cu 3dz2 -0.011803 0.107614 -0.118841 0.090098 0.073263 -0.213961 1Cu 3dxz -0.167066 0.062474 -0.012197 0.155194 -0.107421 -0.017292 1Cu 3dyz -0.059240 0.353179 -0.344389 -0.011720 0.123852 -0.295871 1Cu 3dx2y2 0.092524 -0.013443 -0.023285 -0.198646 0.018883 -0.121826 1Cu 3dxy 0.110130 0.231237 0.020657 -0.103770 0.092353 -0.144148 1Cu 4pz -0.402813 -0.229679 -0.192841 -0.108257 -0.236009 -0.108803 1Cu 4px 0.014809 -0.013032 0.003450 0.675329 0.102202 -0.206601 1Cu 4py 0.305671 0.260907 0.043340 -0.020932 -0.294061 0.159055 1Cu 4dz2 -0.336957 0.048924 0.239407 0.217025 -0.129129 0.919775 1Cu 4dxz -0.257503 -0.191310 -0.224386 0.569852 0.110868 -0.044718 1Cu 4dyz 0.102523 -0.787331 0.349524 -0.026417 0.062379 1.756799 1Cu 4dx2y2 0.761729 -0.401112 0.179209 -0.626125 0.322758 0.063606 1Cu 4dxy 0.145029 -0.323061 0.135712 0.041868 -0.093144 0.650209 1Cu 1f0 -0.000821 -0.000221 -0.001841 0.001761 0.000985 -0.001019 1Cu 1f+1 -0.000401 -0.000676 0.002720 -0.000602 -0.000038 0.001039 1Cu 1f-1 -0.002312 0.000721 -0.000936 0.000902 0.006188 0.000255 1Cu 1f+2 0.001825 -0.000190 -0.000937 0.000273 -0.000675 -0.001341 1Cu 1f-2 -0.000175 -0.005650 0.004164 0.002123 -0.001629 0.003350 1Cu 1f+3 -0.000274 0.002144 0.001201 -0.002064 0.001490 -0.000860 1Cu 1f-3 0.001252 0.001589 -0.001281 -0.000744 0.003667 -0.001386 2C 1s 0.001630 0.004744 -0.004982 0.003084 -0.001668 -0.000733 2C 2s 0.010994 0.005644 0.003664 0.011078 -0.003742 -0.001063 2C 3s -0.106644 -0.022977 -0.144105 0.028048 0.048215 0.022191 2C 4s 0.217531 -0.131242 0.905302 -0.724432 -0.143472 -0.037036 2C 5s -2.229970 3.090117 -5.619724 -1.788263 -0.360060 -0.183399 2C 1pz -0.018233 -0.179887 0.102115 -0.004491 -0.006830 0.091862 2C 1px 0.013748 0.104473 0.094573 -0.043014 -0.053868 -0.183979 2C 1py 0.063253 0.024062 0.125120 0.045232 0.055227 -0.045764 2C 2pz 0.145692 0.022510 0.746908 -0.596762 0.009564 -0.195457 2C 2px 0.044136 -0.534227 -0.152449 0.049913 0.196579 0.616674 2C 2py -0.142965 -0.335625 0.306562 -0.437239 -0.104343 0.182653 2C 3pz -0.485455 0.614630 -1.292399 -0.314474 -0.078374 0.052635 2C 3px 0.075930 0.365151 -0.196683 -0.020914 -0.122505 -0.325879 2C 3py -0.291522 0.452391 -0.623373 -0.369875 -0.105163 -0.113809 2C 1dz2 0.008877 0.034625 -0.016882 0.007988 0.016862 -0.025557 2C 1dxz 0.024376 0.006527 -0.023508 0.010750 -0.016638 0.019760 2C 1dyz -0.021383 -0.002781 -0.024950 -0.007020 0.000039 -0.002380 2C 1dx2y2 -0.001680 -0.015424 -0.002621 -0.005071 0.017684 0.006922 2C 1dxy 0.028025 0.024902 -0.007347 -0.008185 -0.062695 0.025674 2C 2dz2 0.045106 0.080610 0.262952 -0.187675 -0.084701 -0.092175 2C 2dxz -0.046491 -0.242976 0.005925 0.026851 0.218433 0.224872 2C 2dyz 0.021951 -0.088815 0.200918 -0.231567 -0.082475 -0.017410 2C 2dx2y2 0.064111 0.051565 -0.061563 0.014325 -0.072699 -0.012362 2C 2dxy -0.124848 -0.315329 -0.061054 -0.017935 0.252277 0.185687 2C 1f0 -0.020568 -0.009938 -0.031958 -0.003281 0.044929 -0.030982 2C 1f+1 0.030261 -0.022190 0.052282 -0.017631 -0.043188 0.033015 2C 1f-1 -0.001654 0.027803 0.004185 -0.022660 -0.008847 -0.012793 2C 1f+2 0.011427 0.053829 -0.033272 0.017211 -0.016340 -0.001507 2C 1f-2 -0.045907 0.062146 -0.142219 -0.007524 -0.002369 0.013231 2C 1f+3 0.040793 -0.083307 0.157482 0.013140 0.029325 0.016378 2C 1f-3 -0.040609 0.032676 -0.113878 -0.019296 -0.014045 -0.014123 3C 1s -0.004780 -0.005014 0.000713 0.003304 -0.001882 0.001818 3C 2s 0.001662 -0.008218 -0.002158 0.009263 0.010426 0.004288 3C 3s -0.011027 0.058044 -0.003177 0.058515 -0.200819 0.039242 3C 4s 0.164497 -0.018574 0.092909 -0.862015 0.957042 -0.470864 3C 5s -4.396773 -3.384083 1.900150 -1.007114 -4.155520 0.240737 3C 1pz 0.193813 0.043073 0.052754 0.048033 0.100954 -0.092821 3C 1px 0.163729 0.030718 -0.071796 0.024289 -0.071406 0.150956 3C 1py -0.042290 -0.090862 0.083649 0.050054 -0.099765 0.023972 3C 2pz -0.211222 0.085354 -0.159577 -0.498118 0.178751 0.061306 3C 2px -0.218730 -0.023563 0.213592 -0.351781 0.636413 -0.702304 3C 2py -0.408821 -0.075677 -0.095421 0.564734 -0.508083 0.195862 3C 3pz -0.551424 -0.378213 0.289207 -0.282052 -0.371982 -0.156492 3C 3px -0.125970 -0.308011 0.018266 -0.131918 -0.390713 0.172487 3C 3py 0.995828 0.766958 -0.410846 0.121783 0.892451 -0.026752 3C 1dz2 -0.018441 0.042871 0.003971 -0.021152 0.010144 0.013002 3C 1dxz 0.017863 -0.037107 -0.016952 0.024685 -0.013578 -0.010635 3C 1dyz 0.062221 -0.004181 0.002180 0.021278 0.017271 -0.013278 3C 1dx2y2 -0.005032 -0.010127 -0.021897 -0.010100 0.019120 -0.017274 3C 1dxy 0.015053 0.023333 -0.012944 -0.011356 -0.002868 0.022353 3C 2dz2 0.053831 -0.133318 -0.096910 0.152143 -0.148820 0.128252 3C 2dxz -0.114152 0.155528 0.114652 -0.146988 0.200534 -0.156563 3C 2dyz -0.052859 -0.010083 0.091979 0.190666 -0.053807 -0.031046 3C 2dx2y2 -0.194376 0.044220 0.031081 0.059294 -0.052177 -0.025015 3C 2dxy 0.029960 -0.063483 -0.083245 0.211511 -0.277929 0.270369 3C 1f0 -0.044121 -0.031307 -0.019444 0.015532 -0.041455 0.015476 3C 1f+1 -0.175787 -0.044687 0.028777 -0.010544 -0.136916 0.029472 3C 1f-1 -0.067085 -0.034497 0.037494 0.013371 -0.073977 -0.009880 3C 1f+2 0.078850 0.031968 -0.043320 0.003942 0.100520 -0.009406 3C 1f-2 -0.004833 -0.031621 0.010542 0.034881 -0.055693 0.017286 3C 1f+3 -0.020834 -0.056779 -0.018718 0.008977 -0.049755 -0.018713 3C 1f-3 -0.038324 -0.047278 0.022218 0.032117 -0.064063 -0.020807 4C 1s -0.000055 0.017019 -0.024449 0.018516 0.010932 -0.000902 4C 2s 0.000617 0.054631 -0.079017 0.063414 0.035937 -0.002136 4C 3s 0.018263 -0.629241 0.860252 -0.570835 -0.331292 -0.097350 4C 4s -0.360724 1.681523 -2.378632 0.546861 0.248047 0.683260 4C 5s 1.082780 -0.281076 2.573481 0.509671 -0.354569 0.420379 4C 1pz -0.014286 0.127144 -0.130319 -0.100635 -0.122775 -0.110894 4C 1px -0.123263 -0.263395 -0.150062 -0.034519 0.062109 0.236091 4C 1py -0.142158 -0.059856 -0.133176 -0.084612 -0.079337 0.053469 4C 2pz 0.022636 -0.076739 0.715449 -0.414279 0.143089 -0.015522 4C 2px 0.319548 0.004553 -0.038590 0.306350 0.055608 0.869428 4C 2py 0.281985 0.039630 0.369944 -0.146967 0.158393 0.236008 4C 3pz -0.781011 2.647908 -3.080793 -0.761735 -0.424753 -0.387113 4C 3px -0.587395 0.307243 -0.638397 -0.133593 0.073281 1.032974 4C 3py -0.677290 1.672699 -2.192121 -0.489900 -0.319333 0.217462 4C 1dz2 -0.038189 -0.007646 -0.028581 -0.004341 0.011674 0.035921 4C 1dxz 0.004035 0.053321 0.014279 -0.027704 -0.029243 -0.079791 4C 1dyz -0.001214 0.031531 -0.058017 -0.020174 -0.006615 -0.014428 4C 1dx2y2 -0.001483 -0.005830 0.006604 0.038338 0.013996 -0.014486 4C 1dxy 0.019198 0.050304 0.009451 0.015270 -0.019791 -0.031754 4C 2dz2 0.142786 0.550897 -0.128702 0.365264 -0.109000 -0.484452 4C 2dxz 0.042750 -0.457894 -0.435883 0.567569 0.440897 0.643146 4C 2dyz -0.032675 0.126524 -0.542098 0.493201 0.112697 0.080248 4C 2dx2y2 -0.089713 -0.183004 0.146611 -0.300903 0.167383 0.309413 4C 2dxy 0.093954 0.057613 -0.127219 0.091322 -0.013636 0.304580 4C 1f0 0.009279 0.015314 -0.005972 0.006488 0.025388 -0.015607 4C 1f+1 0.008656 -0.010981 0.000843 0.016066 0.001915 0.007021 4C 1f-1 -0.015851 0.043825 -0.021800 -0.029236 -0.025685 -0.045599 4C 1f+2 0.026450 0.048472 0.008387 -0.001779 -0.014594 -0.041856 4C 1f-2 -0.006405 -0.042553 -0.062051 -0.007771 0.002880 0.050143 4C 1f+3 0.002893 -0.003149 0.004686 -0.001892 -0.016625 -0.017239 4C 1f-3 0.006206 0.025471 0.010736 -0.003733 -0.013906 -0.049034 5C 1s 0.002684 -0.006538 0.012031 0.024365 -0.023418 0.008152 5C 2s 0.013391 -0.020807 0.037696 0.082501 -0.076146 0.027544 5C 3s 0.038416 0.391587 -0.365023 -0.772702 0.797745 -0.363036 5C 4s -1.592885 -1.734843 0.598965 0.995570 -1.995385 1.112167 5C 5s 1.990483 -0.003427 -0.534551 0.042394 2.861630 -0.132288 5C 1pz -0.156224 -0.067692 -0.109200 -0.071868 -0.090691 0.045206 5C 1px -0.317036 0.077100 0.214387 -0.053546 0.084307 -0.138767 5C 1py 0.254262 0.105359 0.068423 0.104316 0.137173 -0.013891 5C 2pz 0.217552 0.132778 0.266026 -0.180991 0.119511 0.287464 5C 2px 0.435475 -0.656997 -0.435890 -0.221323 0.625949 -1.105583 5C 2py -0.316963 -0.085154 -0.214029 0.296344 -0.480128 -0.150330 5C 3pz -1.155784 -1.730249 0.701817 -0.180030 -1.023476 0.382272 5C 3px -1.472989 -1.133314 0.696278 -0.166717 -0.642586 -0.574729 5C 3py 1.878023 2.854091 -1.335454 0.353212 1.626770 -0.248155 5C 1dz2 -0.035913 -0.001257 0.008298 -0.033950 0.020863 -0.012817 5C 1dxz -0.015271 -0.021364 -0.006440 -0.012474 -0.013495 0.000047 5C 1dyz 0.056730 0.020632 -0.032556 0.001852 0.030284 0.024001 5C 1dx2y2 0.070051 0.006458 -0.033523 0.037775 -0.007729 0.038665 5C 1dxy 0.006919 0.029065 0.022225 0.012764 0.044482 -0.058214 5C 2dz2 -0.141514 0.232072 -0.034065 -0.072993 -0.042729 0.131066 5C 2dxz 0.020976 -0.127332 -0.188768 0.325298 -0.162971 0.009196 5C 2dyz 0.157405 0.170133 0.013731 -0.468693 0.533696 -0.567248 5C 2dx2y2 -0.225245 -0.093766 -0.040189 -0.752401 0.542011 -0.602049 5C 2dxy 0.172694 0.056820 -0.159025 -0.210920 -0.319113 0.653966 5C 1f0 0.032480 0.026076 0.009480 0.014514 0.017280 -0.023134 5C 1f+1 0.015309 0.001724 -0.013113 0.005264 -0.017588 0.032668 5C 1f-1 0.024968 -0.017548 0.033140 0.012981 0.005702 -0.030642 5C 1f+2 0.057401 0.007253 0.000320 0.023507 0.040299 -0.004404 5C 1f-2 0.045684 -0.007868 -0.030413 0.015530 -0.033794 0.065239 5C 1f+3 0.011183 -0.009078 -0.005030 0.013454 -0.020618 0.013807 5C 1f-3 -0.048213 -0.021795 0.008456 -0.011101 0.018225 -0.012189 6C 1s -0.006076 -0.007260 0.012005 0.024721 -0.022951 -0.005828 6C 2s -0.024337 -0.022925 0.037610 0.083512 -0.074589 -0.020346 6C 3s 0.050927 0.413246 -0.377797 -0.784495 0.784524 0.276100 6C 4s 1.464724 -1.824638 0.687294 1.044567 -1.982195 -0.837366 6C 5s -1.611249 0.255513 -0.484007 -0.003542 2.821187 -0.009622 6C 1pz -0.154621 0.082182 0.106901 0.070943 0.095680 0.044521 6C 1px -0.289858 -0.060061 -0.206937 0.044838 -0.098323 -0.154150 6C 1py 0.238625 -0.120295 -0.069258 -0.100173 -0.142743 -0.004584 6C 2pz 0.159791 -0.148321 -0.290695 0.173866 -0.122266 0.275153 6C 2px 0.375311 0.557729 0.463623 0.263061 -0.618476 -1.108056 6C 2py -0.196602 0.131806 0.251273 -0.298238 0.474447 -0.147249 6C 3pz -1.012429 1.836466 -0.718490 0.159713 1.028833 0.171345 6C 3px -1.366829 1.204207 -0.660445 0.123959 0.581924 -0.730640 6C 3py 1.632497 -3.020821 1.336228 -0.322848 -1.618917 0.111768 6C 1dz2 0.036104 0.000992 0.008743 -0.033506 0.019520 0.010559 6C 1dxz 0.019224 -0.022360 -0.006745 -0.012669 -0.015202 0.003862 6C 1dyz -0.050809 0.021585 -0.031990 0.000015 0.029537 -0.033624 6C 1dx2y2 -0.065810 0.011296 -0.032360 0.035802 -0.010615 -0.044566 6C 1dxy -0.006697 0.032420 0.020140 0.011365 0.047322 0.054567 6C 2dz2 0.131322 0.208379 -0.035497 -0.065473 -0.038954 -0.155508 6C 2dxz -0.042137 -0.135427 -0.205286 0.323952 -0.166686 -0.010167 6C 2dyz -0.154644 0.203067 0.003869 -0.482526 0.538217 0.538494 6C 2dx2y2 0.247727 -0.076484 -0.033973 -0.766283 0.550976 0.604178 6C 2dxy -0.029125 0.025376 -0.148216 -0.208073 -0.346190 -0.661149 6C 1f0 0.030971 -0.029601 -0.009467 -0.013735 -0.018284 -0.021664 6C 1f+1 0.014716 -0.000112 0.012655 -0.005424 0.018544 0.034260 6C 1f-1 0.027878 0.015730 -0.031134 -0.012413 -0.007700 -0.035907 6C 1f+2 0.052931 -0.010787 0.000469 -0.021801 -0.040670 -0.004924 6C 1f-2 0.038551 0.006755 0.027390 -0.016214 0.035985 0.066561 6C 1f+3 0.009773 0.011040 0.006550 -0.013487 0.021013 0.011649 6C 1f-3 -0.050369 0.024105 -0.007270 0.010865 -0.017678 -0.014139 7C 1s -0.001147 0.016121 -0.024675 0.018041 0.010979 -0.000276 7C 2s -0.004589 0.050724 -0.080035 0.062033 0.036692 -0.002044 7C 3s 0.016712 -0.573253 0.871346 -0.578756 -0.361185 0.164446 7C 4s 0.307046 1.606174 -2.380176 0.651762 0.341210 -0.894871 7C 5s -1.078592 -0.592223 2.550737 0.564203 -0.110125 -0.465967 7C 1pz -0.032513 -0.176609 0.127970 0.110566 0.148948 -0.123612 7C 1px -0.077062 0.267609 0.137447 0.014206 -0.061900 0.235579 7C 1py -0.135769 0.033746 0.127252 0.078054 0.097812 0.052940 7C 2pz 0.059065 0.150473 -0.711567 0.383912 -0.222811 0.009318 7C 2px 0.135428 0.036332 -0.010614 -0.313417 -0.048278 0.842666 7C 2py 0.234445 0.014128 -0.386896 0.134721 -0.204514 0.227705 7C 3pz -0.900553 -2.959252 3.046631 0.786665 0.600114 -0.297676 7C 3px -0.574957 -0.251641 0.511421 0.062037 -0.067978 1.047356 7C 3py -0.740834 -1.831920 2.131180 0.471727 0.430702 0.308138 7C 1dz2 0.035406 -0.003643 -0.023666 -0.002873 0.006851 -0.031213 7C 1dxz 0.001827 0.062144 0.010687 -0.032657 -0.032703 0.081557 7C 1dyz -0.000776 0.041503 -0.055492 -0.022119 -0.012230 0.016792 7C 1dx2y2 -0.000720 -0.013607 0.004238 0.037878 0.018941 0.014111 7C 1dxy -0.013990 0.051355 0.005605 0.012196 -0.020815 0.032270 7C 2dz2 -0.211279 0.534469 -0.160821 0.337873 -0.089736 0.451360 7C 2dxz -0.002990 -0.472416 -0.399786 0.576176 0.431755 -0.605927 7C 2dyz 0.011931 0.114707 -0.552001 0.499561 0.115796 -0.118669 7C 2dx2y2 0.118791 -0.196875 0.169054 -0.277060 0.183366 -0.277093 7C 2dxy -0.049326 0.039130 -0.112445 0.105039 0.001270 -0.306896 7C 1f0 0.007290 -0.013725 0.004963 -0.003772 -0.027257 -0.020047 7C 1f+1 0.012738 0.015468 -0.000855 -0.015284 -0.004143 0.005671 7C 1f-1 -0.018608 -0.055385 0.021999 0.031923 0.031228 -0.046610 7C 1f+2 0.026770 -0.046078 -0.005653 0.003573 0.010554 -0.040881 7C 1f-2 -0.002453 0.039786 0.059345 0.005988 0.001001 0.050183 7C 1f+3 0.000027 0.002287 -0.002452 0.002853 0.017270 -0.016178 7C 1f-3 0.003339 -0.027537 -0.007440 0.006886 0.015716 -0.048806 8C 1s 0.004348 -0.005050 0.000763 0.003558 -0.001984 -0.001202 8C 2s -0.000790 -0.006808 -0.001929 0.009595 0.009949 -0.004484 8C 3s -0.009520 0.039854 -0.005231 0.055656 -0.194824 -0.039084 8C 4s -0.048970 0.045905 0.099083 -0.864740 0.941358 0.470386 8C 5s 3.857129 -3.820980 1.874084 -0.931811 -4.100542 0.312608 8C 1pz 0.197185 -0.055972 -0.048874 -0.043803 -0.105943 -0.088474 8C 1px 0.136457 -0.035644 0.066432 -0.022006 0.080179 0.163435 8C 1py -0.028827 0.092562 -0.083771 -0.054277 0.101555 0.002687 8C 2pz -0.278635 -0.073040 0.145687 0.496891 -0.164882 0.087839 8C 2px -0.185766 0.006738 -0.192624 0.362878 -0.655773 -0.717601 8C 2py -0.315175 0.125938 0.103708 -0.573808 0.497912 0.181460 8C 3pz -0.476982 0.429531 -0.279249 0.276092 0.357952 -0.222704 8C 3px -0.120894 0.343430 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0.185323 -0.309592 -0.187840 0.258781 33O 2dyz 0.020235 -0.198202 0.019820 0.002865 -0.010451 -0.196211 33O 2dx2y2 0.133404 -0.261940 -0.016528 -0.015755 0.092285 -0.171144 33O 2dxy -0.029223 0.033606 0.224437 -0.181134 -0.125622 0.013014 33O 1f0 -0.001751 -0.003794 -0.002161 0.004650 0.005960 0.001924 33O 1f+1 0.002915 -0.006198 -0.007106 0.005772 0.007102 -0.012589 33O 1f-1 -0.000808 0.009517 0.000254 -0.002219 -0.005735 0.006854 33O 1f+2 0.000691 0.003274 0.004217 -0.004898 -0.004586 0.006542 33O 1f-2 0.002170 -0.001523 -0.006597 -0.003829 0.001837 -0.003364 33O 1f+3 0.001761 0.001559 -0.003598 -0.001117 0.000377 0.000976 33O 1f-3 0.000045 -0.000704 -0.008580 0.001556 -0.002170 -0.005280 34O 1s -0.002729 0.004493 -0.000031 -0.003694 0.002266 0.000930 34O 2s -0.004479 0.012117 0.001660 -0.010853 0.006330 0.003931 34O 3s -0.035454 -0.036831 -0.032125 0.028671 0.000842 -0.007597 34O 4s 0.383531 -0.252616 0.140269 0.249543 -0.307001 -0.138144 34O 5s -1.248859 2.351756 -0.318132 -0.084488 -0.100115 -1.127703 34O 1pz -0.008176 -0.080422 -0.023584 0.082432 -0.003461 0.031997 34O 1px -0.103632 0.006621 -0.033600 0.024597 -0.051217 -0.024322 34O 1py -0.031099 -0.004827 -0.042251 -0.059934 -0.013835 -0.042514 34O 2pz 0.009928 0.116006 0.045232 -0.068932 0.023514 -0.051454 34O 2px 0.194015 0.160494 0.074691 0.047814 -0.118579 -0.212521 34O 2py 0.019139 -0.088203 -0.005126 0.024070 0.020174 0.062328 34O 3pz -0.068148 -0.672785 -0.123241 0.389488 -0.318607 0.066700 34O 3px -1.127751 0.886780 -0.183091 0.513989 -0.423365 -1.170787 34O 3py 0.324139 0.427527 -0.220392 -0.651878 0.140937 -0.001353 34O 1dz2 0.008156 0.001667 0.006545 -0.000328 0.002906 0.000370 34O 1dxz 0.002282 0.001201 -0.001926 -0.000556 -0.005003 -0.004029 34O 1dyz 0.001518 -0.003946 -0.001390 0.004504 0.002832 0.006494 34O 1dx2y2 -0.005885 -0.004680 -0.003727 0.004806 -0.002004 -0.002659 34O 1dxy 0.006617 -0.004764 0.002980 -0.001219 0.003255 0.001811 34O 2dz2 0.190429 -0.080626 0.112659 -0.033828 0.094393 0.122447 34O 2dxz 0.084602 -0.117154 -0.088640 0.138564 -0.162664 -0.139749 34O 2dyz 0.058539 -0.136448 0.054061 0.174072 -0.067979 0.106984 34O 2dx2y2 -0.343360 0.011562 -0.076218 0.239975 -0.309400 -0.327565 34O 2dxy 0.152186 -0.105694 -0.067886 -0.248932 0.031346 0.080653 34O 1f0 0.001829 -0.001612 -0.002600 0.003027 -0.005422 -0.004920 34O 1f+1 -0.004985 -0.003628 -0.004276 0.002174 -0.002535 -0.005437 34O 1f-1 0.002338 0.001178 -0.000703 0.000791 0.003131 0.003618 34O 1f+2 -0.007211 0.000465 -0.004311 0.004122 0.005485 0.000156 34O 1f-2 -0.004731 -0.003565 -0.004894 0.000198 0.002567 0.001890 34O 1f+3 -0.013685 -0.000483 -0.000834 0.008175 -0.004327 0.000349 34O 1f-3 0.009679 0.006750 0.003460 -0.005709 0.010741 0.008955 35O 1s -0.001883 -0.002109 0.005249 -0.001082 0.005056 0.001170 35O 2s -0.004804 -0.006663 0.013208 -0.004164 0.013793 0.001685 35O 3s 0.008525 0.021145 -0.016423 0.032896 -0.026040 -0.003929 35O 4s 0.060538 0.205692 -0.385733 -0.042044 -0.322546 -0.039365 35O 5s -0.298506 -0.794516 1.720765 -0.253528 0.474490 1.837171 35O 1pz -0.007092 -0.008130 -0.071262 0.104389 0.048918 -0.062178 35O 1px -0.017740 0.056352 0.044069 -0.002770 0.039337 0.076695 35O 1py -0.074612 0.083465 0.000493 0.043678 -0.057426 -0.007927 35O 2pz 0.019380 -0.060680 0.054655 -0.047997 0.015526 0.058888 35O 2px 0.062376 -0.023365 -0.018911 -0.073449 -0.152166 0.118783 35O 2py 0.069057 -0.103638 0.012136 -0.045788 0.049402 0.123436 35O 3pz -0.196710 0.361900 -0.783756 0.514524 0.007935 -0.228705 35O 3px -0.316547 -0.129831 0.664405 -0.012230 0.118759 1.474672 35O 3py -0.230434 0.492595 -0.135847 0.213016 -0.304745 0.591983 35O 1dz2 0.004842 -0.003531 0.003644 -0.004769 -0.000452 -0.001599 35O 1dxz 0.000067 0.001501 0.005191 0.003455 0.001972 -0.002647 35O 1dyz -0.000425 0.001227 0.005728 -0.003185 0.004970 0.006421 35O 1dx2y2 -0.002937 0.001309 0.000335 0.002649 -0.001237 0.000456 35O 1dxy -0.000829 0.007703 0.002363 0.000535 -0.002812 0.005993 35O 2dz2 0.143498 -0.286261 0.034048 -0.109432 0.005908 -0.234978 35O 2dxz -0.011213 -0.015448 -0.167956 0.325946 0.178989 -0.120156 35O 2dyz -0.044507 -0.076025 0.137265 0.009991 0.127503 0.153608 35O 2dx2y2 -0.011368 -0.003610 0.108240 0.004695 0.078078 0.148204 35O 2dxy -0.073525 0.264042 0.059766 0.077310 -0.087739 0.348353 35O 1f0 -0.000729 0.009084 -0.000891 -0.000474 -0.002197 0.006087 35O 1f+1 -0.005089 0.009224 0.003623 0.008978 0.004805 0.001602 35O 1f-1 0.000091 0.000427 -0.001747 -0.000466 0.005756 -0.003715 35O 1f+2 -0.002221 -0.003109 0.004712 0.002448 -0.002551 -0.006169 35O 1f-2 0.004909 -0.014154 -0.002860 0.001058 0.003169 -0.011008 35O 1f+3 -0.000396 -0.006788 0.001688 0.004179 0.004912 -0.004337 35O 1f-3 -0.004124 0.009789 0.000415 0.006346 0.004700 0.004211 390 391 392 393 394 395 2.27189 2.27488 2.29353 2.31007 2.31073 2.31120 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000314 0.006252 0.001155 -0.003632 0.008246 0.000663 0Cu 2s -0.003545 -0.006476 -0.000471 0.001435 -0.004128 0.000112 0Cu 3s -0.001745 0.074011 0.014889 -0.046950 0.105062 0.009199 0Cu 4s 0.032021 -0.029734 -0.014682 0.042875 -0.091891 -0.011836 0Cu 5s -0.529669 0.413579 0.127618 -0.099219 0.209335 0.036372 0Cu 6s 0.915769 0.434531 0.037731 0.391690 -0.609518 -0.161370 0Cu 1pz 0.018640 -0.011028 0.020627 -0.026628 -0.013965 -0.044632 0Cu 1px -0.018704 0.022047 0.006031 -0.020758 0.052151 -0.017160 0Cu 1py -0.000739 -0.017365 -0.012603 -0.048135 -0.007019 0.032358 0Cu 2pz -0.069278 0.039745 -0.075914 0.095565 0.051057 0.162051 0Cu 2px 0.071658 -0.081464 -0.022425 0.076988 -0.194320 0.061783 0Cu 2py 0.003981 0.062832 0.046051 0.175761 0.024129 -0.117162 0Cu 3pz 0.098187 -0.044163 0.097668 -0.106785 -0.066431 -0.195940 0Cu 3px -0.124557 0.108049 0.029896 -0.107518 0.275013 -0.069841 0Cu 3py -0.011060 -0.071021 -0.056092 -0.220844 -0.017794 0.139652 0Cu 1dz2 0.004901 -0.000467 0.052899 0.007659 0.008587 -0.000001 0Cu 1dxz 0.020852 0.013366 -0.053267 -0.010273 -0.007222 -0.016243 0Cu 1dyz -0.004842 -0.033918 0.056601 -0.006769 0.008710 -0.012876 0Cu 1dx2y2 -0.040354 -0.022191 -0.012245 0.001599 0.001667 -0.009956 0Cu 1dxy 0.005645 0.042908 0.037191 -0.009224 -0.022235 0.004001 0Cu 2dz2 0.008329 0.010491 -0.005486 -0.008333 -0.003986 -0.010200 0Cu 2dxz 0.006556 0.013548 0.020685 0.015746 0.009198 0.012960 0Cu 2dyz 0.006772 0.008378 0.017470 0.002950 -0.001795 0.002526 0Cu 2dx2y2 -0.006810 -0.018714 0.008115 -0.002421 -0.003783 0.013311 0Cu 2dxy -0.023830 -0.031482 -0.001984 0.012059 0.012333 -0.013356 0Cu 3dz2 -0.064673 -0.059191 -0.312195 0.014079 0.019952 0.082865 0Cu 3dxz -0.160773 -0.188771 0.128532 -0.078984 0.015610 -0.000276 0Cu 3dyz 0.015667 0.143472 -0.631935 0.024890 -0.021831 0.087641 0Cu 3dx2y2 0.242142 0.270399 -0.018223 0.038039 -0.050041 -0.044976 0Cu 3dxy 0.116643 0.039024 -0.260255 -0.013447 -0.005316 0.088498 0Cu 4pz -0.280674 0.033891 0.021851 0.343782 0.207905 0.426414 0Cu 4px 0.581685 -0.202138 -0.000733 0.156612 -0.139883 0.163144 0Cu 4py -0.485758 -0.157206 -0.066640 0.385501 0.137822 -0.340077 0Cu 4dz2 0.071041 -0.065823 1.225520 0.171759 0.004278 0.017014 0Cu 4dxz 0.153478 0.150220 -0.242651 -0.232160 -0.324881 -0.214388 0Cu 4dyz -0.203797 -0.562873 3.279534 -0.076841 0.098621 -0.638034 0Cu 4dx2y2 -0.600812 -0.629020 0.275100 -0.170298 0.289629 -0.291504 0Cu 4dxy -0.502076 -0.442700 1.241419 -0.433289 0.010113 0.148442 0Cu 1f0 -0.001028 -0.000142 0.003638 0.001641 -0.000199 -0.004731 0Cu 1f+1 -0.000164 0.001310 -0.002781 0.002133 0.001718 0.002352 0Cu 1f-1 -0.000923 0.002629 0.003635 0.007971 0.003708 -0.000775 0Cu 1f+2 0.001407 0.000026 0.003676 -0.005973 0.000396 -0.007214 0Cu 1f-2 -0.000292 0.003075 -0.006633 0.003000 0.002645 -0.004701 0Cu 1f+3 0.001933 0.000843 -0.000436 0.000206 0.001432 0.005736 0Cu 1f-3 -0.001434 0.000566 0.004808 0.001232 0.002321 -0.002690 1Cu 1s -0.000810 0.006384 0.001354 -0.003138 0.008478 0.000719 1Cu 2s 0.003670 -0.006570 -0.000613 0.001784 -0.003855 -0.000758 1Cu 3s -0.004779 0.075649 0.017341 -0.039604 0.108691 0.008490 1Cu 4s -0.024712 -0.030867 -0.016360 0.033892 -0.097317 -0.003934 1Cu 5s 0.464115 0.408038 0.111842 -0.081799 0.222180 0.000504 1Cu 6s -0.885798 0.431791 0.059393 0.150185 -0.730992 0.051076 1Cu 1pz 0.017280 0.010943 -0.020550 -0.033151 -0.002342 -0.044028 1Cu 1px -0.017849 -0.021615 -0.005371 0.018996 -0.049081 -0.025245 1Cu 1py 0.001069 0.017958 0.013978 -0.036834 -0.031175 0.030858 1Cu 2pz -0.064154 -0.039492 0.075553 0.120056 0.007537 0.159778 1Cu 2px 0.068336 0.079829 0.019946 -0.071162 0.182950 0.091944 1Cu 2py -0.002639 -0.065053 -0.051166 0.133514 0.114734 -0.111549 1Cu 3pz 0.090491 0.044716 -0.096362 -0.143944 0.000049 -0.192187 1Cu 3px -0.118451 -0.105293 -0.026106 0.102899 -0.260446 -0.112935 1Cu 3py -0.002914 0.074222 0.063254 -0.159782 -0.151798 0.131433 1Cu 1dz2 -0.003568 0.004787 0.053317 -0.010636 0.002124 0.000874 1Cu 1dxz -0.021391 0.013572 -0.053842 0.012139 -0.002036 0.015463 1Cu 1dyz 0.006627 -0.033655 0.055862 -0.000508 0.010906 0.013937 1Cu 1dx2y2 0.039757 -0.019991 -0.011505 -0.002642 0.000064 0.010294 1Cu 1dxy -0.005895 0.044870 0.037803 0.021128 -0.008466 -0.006605 1Cu 2dz2 -0.008255 0.009449 -0.005801 0.009042 0.001202 0.010026 1Cu 2dxz -0.006634 0.014043 0.021222 -0.017817 -0.002068 -0.012327 1Cu 2dyz -0.005378 0.010202 0.017532 -0.001118 -0.002044 -0.002390 1Cu 2dx2y2 0.007615 -0.019062 0.007806 0.003826 0.001263 -0.013427 1Cu 2dxy 0.024652 -0.031596 -0.002530 -0.016678 -0.000423 0.014350 1Cu 3dz2 0.051376 -0.081280 -0.312152 -0.029600 0.007899 -0.080797 1Cu 3dxz 0.161730 -0.191448 0.126186 0.046308 0.071155 0.006900 1Cu 3dyz -0.044620 0.114066 -0.628879 -0.007071 -0.045590 -0.093667 1Cu 3dx2y2 -0.241984 0.261422 -0.018844 0.012062 -0.078251 0.032440 1Cu 3dxy -0.123579 0.024815 -0.259568 0.012166 0.005463 -0.088167 1Cu 4pz -0.278500 -0.046634 -0.028171 0.412168 0.016280 0.405384 1Cu 4px 0.553567 0.191797 -0.010072 0.019962 0.182841 0.188739 1Cu 4py -0.475044 0.154806 0.062160 0.364860 0.203380 -0.332349 1Cu 4dz2 -0.038203 0.015766 1.247753 -0.116153 -0.072888 -0.020584 1Cu 4dxz -0.173926 0.132057 -0.237611 0.385095 -0.119593 0.175175 1Cu 4dyz 0.297715 -0.412018 3.268976 0.033210 0.120066 0.646240 1Cu 4dx2y2 0.625610 -0.617135 0.246932 -0.061838 0.296605 0.334235 1Cu 4dxy 0.537075 -0.373115 1.225051 0.302953 0.357279 -0.114111 1Cu 1f0 -0.001310 -0.000022 -0.003657 0.000778 0.001829 -0.004548 1Cu 1f+1 0.000074 -0.001222 0.002827 0.002892 -0.000010 0.002230 1Cu 1f-1 -0.001266 -0.002547 -0.003536 0.008100 0.002757 -0.000756 1Cu 1f+2 0.001342 -0.000264 -0.003767 -0.004376 -0.003424 -0.007508 1Cu 1f-2 0.000035 -0.002814 0.006591 0.003721 0.001010 -0.004781 1Cu 1f+3 0.002055 -0.000824 0.000421 0.001470 -0.001685 0.005498 1Cu 1f-3 -0.001648 -0.000734 -0.004789 0.002257 -0.000634 -0.002989 2C 1s 0.001815 -0.000722 -0.012317 -0.006992 0.001777 -0.000838 2C 2s 0.003198 0.011527 -0.036081 -0.033029 0.007951 -0.007385 2C 3s 0.045407 -0.073809 0.440849 -0.053110 0.025392 0.013534 2C 4s -0.579002 0.033127 -1.379486 2.070029 -0.485768 0.281300 2C 5s 0.520065 -2.507766 -3.307281 2.841983 -0.435914 0.849232 2C 1pz -0.050688 0.095040 0.126938 -0.160447 0.084772 -0.024770 2C 1px 0.020632 -0.007171 0.060085 -0.096968 0.083809 -0.048234 2C 1py 0.005940 0.049897 0.101887 0.171152 -0.049429 0.005867 2C 2pz -0.380715 0.065410 -0.414810 1.442367 -0.426135 0.150236 2C 2px -0.009007 0.103334 -0.245109 0.403994 -0.198042 0.138541 2C 2py -0.338392 0.006715 -0.352811 0.594095 -0.102741 0.126084 2C 3pz 0.101676 -0.530601 -0.780338 0.533668 0.010550 0.134342 2C 3px 0.188737 -0.096834 -0.041390 -0.075963 0.057664 -0.086105 2C 3py -0.022404 -0.391756 -0.561563 0.874741 -0.090869 0.250979 2C 1dz2 0.025630 -0.032200 -0.034930 0.060565 -0.030602 0.009767 2C 1dxz 0.001439 0.017534 -0.024309 0.034923 -0.030123 0.017866 2C 1dyz 0.000178 -0.040827 -0.038967 0.008297 0.011366 0.007827 2C 1dx2y2 -0.007261 0.002075 -0.014677 0.021416 0.005278 -0.006154 2C 1dxy -0.045490 0.024386 -0.012499 0.004922 0.002534 0.014272 2C 2dz2 -0.259433 0.080666 0.010479 0.342171 -0.035395 0.024588 2C 2dxz 0.023681 -0.065535 -0.086617 0.274651 -0.037319 0.016668 2C 2dyz -0.104380 0.071997 -0.039788 0.339344 -0.090679 0.059189 2C 2dx2y2 0.020039 0.034263 0.007244 -0.203945 0.103903 -0.006436 2C 2dxy 0.114789 -0.097276 -0.063336 0.009880 -0.016444 0.004703 2C 1f0 0.039090 -0.040329 -0.011742 0.046030 -0.006261 -0.001106 2C 1f+1 -0.040814 0.049841 0.007088 -0.079704 0.029248 -0.006691 2C 1f-1 -0.014163 -0.025978 -0.010193 0.143652 -0.053981 0.032151 2C 1f+2 0.005388 -0.005856 0.007100 0.049360 -0.036467 0.020426 2C 1f-2 0.022048 -0.096912 -0.016639 0.144666 -0.041296 0.047999 2C 1f+3 -0.020751 0.097438 -0.007300 -0.041758 0.011792 -0.025178 2C 1f-3 0.017987 -0.079466 0.001476 -0.028192 0.033176 0.000504 3C 1s -0.003343 -0.005479 0.012016 -0.002133 0.005402 -0.004815 3C 2s -0.010476 -0.002788 0.036618 -0.003683 0.024712 -0.024913 3C 3s 0.076181 0.113546 -0.427693 0.019593 0.000619 -0.056920 3C 4s 0.079329 -0.568300 1.265905 0.074684 -1.178293 1.728979 3C 5s 0.787942 -3.695458 2.854857 -0.333756 -1.386828 2.566447 3C 1pz -0.076394 0.056781 -0.076354 0.019988 -0.132102 0.112503 3C 1px 0.108004 0.121001 -0.018591 0.025777 -0.045323 0.058167 3C 1py -0.054076 -0.140038 0.138278 -0.012953 -0.172827 0.133977 3C 2pz 0.396040 0.019178 0.289142 0.091222 -0.232884 0.453388 3C 2px -0.094021 -0.338116 0.020449 -0.018975 -0.249284 0.267458 3C 2py -0.104147 0.105036 -0.444374 -0.150707 0.978257 -1.161070 3C 3pz 0.138863 -0.530821 0.436310 -0.092941 -0.393032 0.678049 3C 3px 0.328786 -0.266140 0.324351 -0.017562 -0.250498 0.476619 3C 3py -0.016157 0.833890 -0.616748 0.076067 0.101290 -0.470524 3C 1dz2 0.039675 0.037479 -0.019955 0.005423 0.042131 -0.038820 3C 1dxz -0.036224 -0.022278 -0.011217 -0.012675 -0.023549 -0.005314 3C 1dyz -0.033765 0.027571 -0.036175 0.003902 -0.020122 -0.013788 3C 1dx2y2 0.008246 0.023230 -0.043249 0.009956 0.046661 -0.032617 3C 1dxy 0.032254 0.046091 0.000974 0.012654 0.020107 -0.014349 3C 2dz2 -0.056909 -0.009142 -0.029478 -0.024911 -0.101215 -0.031268 3C 2dxz 0.055333 0.024437 0.048571 0.045754 -0.071430 0.112906 3C 2dyz -0.051859 -0.023003 -0.022928 -0.006877 0.198625 -0.213390 3C 2dx2y2 -0.049376 -0.043575 -0.016442 -0.097012 0.281576 -0.394550 3C 2dxy -0.087226 0.049368 0.003495 -0.014576 0.109675 -0.151642 3C 1f0 -0.023909 -0.007319 -0.015341 -0.006911 0.083793 -0.077856 3C 1f+1 0.023078 -0.101770 -0.019029 -0.018928 0.025252 0.014611 3C 1f-1 -0.004297 -0.073920 -0.005004 -0.017963 -0.064210 0.058034 3C 1f+2 -0.011025 0.092918 -0.012148 0.009944 0.119691 -0.135878 3C 1f-2 -0.011442 -0.023682 0.005765 -0.005755 -0.042199 0.025595 3C 1f+3 -0.049601 -0.046193 -0.004498 -0.011847 -0.043202 0.037264 3C 1f-3 -0.036917 -0.056221 -0.004711 -0.011283 -0.075382 0.052363 4C 1s 0.014221 -0.001495 0.009806 -0.006780 -0.007757 -0.001875 4C 2s 0.046589 -0.002518 0.034117 -0.029501 -0.021466 -0.008141 4C 3s -0.193929 -0.047289 0.293815 0.596340 0.146015 0.037894 4C 4s -0.794822 0.007897 -3.702320 -2.676418 -0.028064 0.170696 4C 5s -1.268448 2.023500 -5.452456 -1.594559 0.806705 -0.474826 4C 1pz 0.052069 -0.216783 -0.005247 0.014933 0.065455 0.041129 4C 1px -0.140246 0.072807 -0.098775 0.006381 -0.039305 0.046831 4C 1py -0.044648 -0.075134 -0.032848 -0.075448 0.057829 -0.005228 4C 2pz -0.874296 0.556293 -1.284295 0.541227 -0.414060 -0.008458 4C 2px 0.484785 -0.274332 -0.329643 0.309887 0.001946 0.264489 4C 2py -0.268441 0.120837 -0.935958 0.641866 -0.299071 0.274753 4C 3pz 0.247576 -0.732055 -5.667743 1.257419 0.059150 0.129686 4C 3px -0.461607 -0.093132 -1.204519 0.338265 0.014888 0.279532 4C 3py -0.048346 -0.412742 -3.842033 0.448743 0.207560 0.084693 4C 1dz2 -0.001064 -0.040648 -0.058592 0.095165 -0.033539 0.039659 4C 1dxz 0.002299 -0.018168 -0.012507 0.050275 -0.023812 0.008852 4C 1dyz 0.005374 -0.053378 -0.062209 0.107407 -0.021477 0.021756 4C 1dx2y2 0.026908 0.012604 0.051223 -0.044234 0.006914 -0.019679 4C 1dxy 0.002847 -0.014479 0.010355 0.003077 -0.005996 -0.001018 4C 2dz2 0.128218 0.209090 0.300416 -0.919110 0.131638 -0.293425 4C 2dxz 0.726675 -0.140343 0.217600 -0.494585 0.027837 -0.056399 4C 2dyz 0.354239 0.000657 -0.188295 -1.214723 0.231071 -0.177741 4C 2dx2y2 -0.419284 -0.086921 -0.631017 0.984073 -0.159882 0.193563 4C 2dxy -0.002106 -0.047658 -0.347672 0.101693 0.003328 0.123463 4C 1f0 0.033999 -0.027950 0.017689 0.050727 -0.021581 0.013018 4C 1f+1 0.018211 0.009620 0.038383 0.030835 -0.019302 0.010238 4C 1f-1 0.009646 -0.029192 0.024561 -0.002031 0.006325 -0.006199 4C 1f+2 -0.019280 0.012194 -0.045458 0.032217 -0.017097 0.012636 4C 1f-2 0.005484 0.006515 -0.026098 0.018977 -0.005126 0.002818 4C 1f+3 -0.013392 0.008950 -0.011583 -0.014753 -0.001730 0.006902 4C 1f-3 0.006260 -0.006879 0.056760 -0.007492 0.007705 -0.032264 5C 1s -0.011380 0.002916 -0.005994 0.001238 -0.005414 -0.009438 5C 2s -0.037142 0.013080 -0.021636 0.004586 -0.011051 -0.036006 5C 3s 0.256101 -0.041667 -0.411205 0.005074 -0.107833 0.584147 5C 4s 0.030273 -0.866250 3.825493 -0.349942 1.250180 -2.306267 5C 5s 0.109363 0.109680 5.494246 0.015479 2.002942 -1.088272 5C 1pz 0.120499 -0.068865 0.014950 -0.000140 0.082255 -0.027543 5C 1px -0.201118 -0.200914 -0.084858 -0.048766 0.086632 -0.019050 5C 1py -0.087682 0.167508 -0.009090 0.064012 -0.015535 -0.041903 5C 2pz 0.003721 -0.005578 0.841081 0.013249 -0.417896 0.499067 5C 2px 0.226346 -0.097284 0.462125 -0.067884 -0.408015 -0.142089 5C 2py -0.071581 -0.034094 -1.340553 -0.198092 0.442574 -0.491444 5C 3pz 0.329303 -1.625334 3.220869 -0.081866 0.374299 0.602572 5C 3px -0.789256 -1.254775 2.001065 -0.230675 0.068610 0.250794 5C 3py -0.417726 2.756363 -5.369808 0.178506 -0.040219 -1.398517 5C 1dz2 0.008874 0.000754 0.000249 -0.003357 0.030146 -0.015419 5C 1dxz 0.018173 -0.037124 0.041459 -0.001798 -0.028466 0.044509 5C 1dyz 0.020881 0.081340 -0.037442 0.012212 0.047600 -0.071841 5C 1dx2y2 0.010884 0.062513 -0.046545 0.021661 0.076352 -0.073903 5C 1dxy -0.030454 0.022820 -0.045369 0.001528 0.046780 -0.070640 5C 2dz2 0.006416 0.138190 -0.337272 -0.021236 0.125323 -0.139737 5C 2dxz -0.174875 0.105550 -0.351298 -0.106093 0.362022 -0.739118 5C 2dyz 0.131504 -0.042109 -0.350832 0.070416 -0.563915 0.667692 5C 2dx2y2 0.448697 -0.323581 0.416951 -0.009902 -0.566673 0.856541 5C 2dxy 0.204965 0.081852 0.146684 0.102907 -0.556479 0.896216 5C 1f0 -0.006106 0.012819 -0.015404 0.011498 0.001825 -0.005704 5C 1f+1 0.008068 0.015773 -0.034230 0.025820 0.015034 0.003987 5C 1f-1 -0.037376 -0.042031 0.002701 -0.014147 -0.049370 0.038983 5C 1f+2 -0.017338 0.010643 -0.004874 -0.008926 -0.009634 -0.006209 5C 1f-2 0.022209 0.024021 0.061660 0.000934 -0.018722 0.023095 5C 1f+3 -0.013426 -0.010937 -0.057150 0.003453 -0.021281 0.015280 5C 1f-3 0.005996 -0.029127 0.018797 0.001680 0.031254 -0.015673 6C 1s 0.011605 0.002703 -0.006152 0.003406 -0.006061 0.008758 6C 2s 0.037529 0.012324 -0.022089 0.006394 -0.016118 0.034637 6C 3s -0.274292 -0.012159 -0.399904 0.029693 -0.001383 -0.600396 6C 4s 0.089488 -1.028665 3.769865 -0.422353 0.828350 2.483030 6C 5s -0.079456 0.091593 5.486383 -1.284457 1.304231 1.323247 6C 1pz 0.120328 0.074862 -0.018511 0.055120 -0.053561 -0.038449 6C 1px -0.203851 0.190125 0.091678 0.021398 -0.096885 -0.034223 6C 1py -0.084712 -0.169889 0.011195 0.033524 0.059025 -0.035947 6C 2pz -0.031309 0.050053 -0.820759 -0.277276 0.250800 0.551851 6C 2px 0.209476 -0.011671 -0.479614 -0.292084 0.217939 -0.071069 6C 2py -0.024228 -0.004151 1.320003 0.155870 -0.384625 -0.562570 6C 3pz 0.206653 1.672187 -3.225469 0.188489 -0.411512 0.538017 6C 3px -0.883270 1.198229 -1.989203 -0.124032 -0.290171 0.221709 6C 3py -0.203125 -2.791183 5.374405 0.091663 0.362046 -1.367168 6C 1dz2 -0.008195 0.001012 -0.000140 -0.016711 0.022056 0.019328 6C 1dxz -0.016477 -0.037429 0.042248 0.018204 -0.013422 -0.047335 6C 1dyz -0.025833 0.078532 -0.036622 -0.038609 0.014765 0.076626 6C 1dx2y2 -0.016097 0.059394 -0.045237 -0.064781 0.028405 0.082668 6C 1dxy 0.027716 0.028859 -0.044917 -0.031221 0.025172 0.076910 6C 2dz2 -0.016519 0.125371 -0.335145 -0.054076 0.073720 0.160469 6C 2dxz 0.149666 0.120447 -0.345019 -0.151204 0.240629 0.785772 6C 2dyz -0.126146 0.012433 -0.344855 0.286950 -0.354019 -0.749932 6C 2dx2y2 -0.415258 -0.288509 0.416642 0.342750 -0.270954 -0.934009 6C 2dxy -0.194482 0.004415 0.135147 0.272410 -0.357963 -0.963468 6C 1f0 -0.005888 -0.015006 0.015748 0.009253 0.007107 -0.004870 6C 1f+1 0.009484 -0.012711 0.033529 0.028928 0.007446 0.002991 6C 1f-1 -0.038798 0.038186 -0.001525 -0.040887 0.018636 0.044326 6C 1f+2 -0.015958 -0.011364 0.005202 -0.012300 0.000662 -0.005617 6C 1f-2 0.021400 -0.017739 -0.061378 -0.012459 0.012975 0.025398 6C 1f+3 -0.012138 0.011136 0.056936 -0.009959 0.015856 0.017974 6C 1f-3 0.005338 0.029604 -0.018095 0.022447 -0.019873 -0.019522 7C 1s -0.014983 -0.001591 0.010139 0.010355 -0.001466 0.000971 7C 2s -0.049372 -0.003024 0.034958 0.036641 0.002577 0.006069 7C 3s 0.247744 -0.026135 0.304563 -0.528491 -0.277609 -0.042659 7C 4s 0.586859 -0.093375 -3.796891 1.904678 1.756951 -0.043267 7C 5s 1.094007 1.978288 -5.528569 0.574774 1.574619 0.701215 7C 1pz 0.045760 0.204412 -0.000830 0.056950 -0.046864 0.031663 7C 1px -0.137210 -0.055096 0.102353 -0.015556 0.033605 0.055380 7C 1py -0.047503 0.077499 0.034010 -0.014793 -0.090527 -0.015567 7C 2pz -0.859977 -0.552325 1.321500 0.122109 0.642592 0.071243 7C 2px 0.496036 0.365854 0.302425 0.246716 0.238282 0.273025 7C 2py -0.255685 -0.092431 0.938078 0.285900 0.620845 0.340777 7C 3pz 0.386627 0.716672 5.632882 1.026339 0.806107 0.187964 7C 3px -0.446015 0.159530 1.212757 0.278602 0.205870 0.294670 7C 3py 0.047095 0.427664 3.829625 0.514353 0.166440 0.084414 7C 1dz2 0.002457 -0.042495 -0.057003 -0.048685 -0.083459 -0.048352 7C 1dxz -0.000348 -0.011332 -0.010561 -0.021724 -0.047776 -0.014832 7C 1dyz -0.005084 -0.051316 -0.059382 -0.065633 -0.085410 -0.030839 7C 1dx2y2 -0.028121 0.012625 0.051092 0.028117 0.031123 0.022351 7C 1dxy -0.002495 -0.011411 0.010459 0.002622 -0.003921 0.001017 7C 2dz2 -0.141324 0.253891 0.297298 0.609366 0.707272 0.362001 7C 2dxz -0.761009 -0.203899 0.236130 0.322187 0.289828 0.080109 7C 2dyz -0.409107 -0.015556 -0.196095 0.725138 0.946703 0.265756 7C 2dx2y2 0.419581 -0.116371 -0.641362 -0.627834 -0.765963 -0.268087 7C 2dxy -0.007628 -0.079126 -0.346460 -0.091178 -0.075040 -0.121914 7C 1f0 0.034113 0.027121 -0.019315 0.023834 0.048043 0.018439 7C 1f+1 0.017242 -0.008955 -0.039975 0.008921 0.033495 0.014052 7C 1f-1 0.007448 0.024704 -0.026042 0.002095 -0.006744 -0.007001 7C 1f+2 -0.017956 -0.015675 0.045191 0.012540 0.030849 0.016115 7C 1f-2 0.006150 -0.003011 0.025072 0.010424 0.017253 0.004227 7C 1f+3 -0.013591 -0.010284 0.012347 -0.011657 -0.011721 0.006115 7C 1f-3 0.004023 0.002179 -0.056993 -0.003063 -0.008852 -0.033293 8C 1s 0.003564 -0.005615 0.011961 -0.001782 0.004727 0.005615 8C 2s 0.010449 -0.003125 0.036553 -0.012703 0.017028 0.028128 8C 3s -0.085258 0.110357 -0.426042 -0.014461 -0.023893 0.058410 8C 4s -0.016840 -0.535899 1.257938 0.669384 -0.647514 -1.891700 8C 5s -0.519539 -3.735371 2.857892 1.117012 -0.406680 -2.686983 8C 1pz -0.072926 -0.068232 0.077256 -0.065980 0.091222 0.132222 8C 1px 0.109250 -0.107275 0.016415 -0.011811 0.044954 0.062654 8C 1py -0.064763 0.139133 -0.136730 -0.122585 0.096037 0.155703 8C 2pz 0.378372 0.004250 -0.292105 -0.082425 0.175663 0.490153 8C 2px -0.105886 0.277617 -0.016344 -0.152769 0.111171 0.304649 8C 2py -0.069311 -0.092536 0.439588 0.503053 -0.641242 -1.297622 8C 3pz 0.099904 0.521849 -0.437145 -0.311307 0.124272 0.724445 8C 3px 0.302052 0.284577 -0.325138 -0.160718 0.105521 0.495510 8C 3py 0.034768 -0.836589 0.617602 0.109768 0.048817 -0.469723 8C 1dz2 -0.039495 0.035414 -0.018720 -0.027527 0.018374 0.043381 8C 1dxz 0.035083 -0.020449 -0.012349 0.021910 -0.006125 0.003320 8C 1dyz 0.031528 0.029808 -0.036536 0.009145 -0.017319 0.010983 8C 1dx2y2 -0.011567 0.023456 -0.043133 -0.039541 0.023460 0.038125 8C 1dxy -0.033332 0.043945 0.001624 -0.021383 0.002237 0.016328 8C 2dz2 0.052595 -0.017209 -0.031028 0.078221 -0.053130 0.022320 8C 2dxz -0.049551 0.036259 0.052903 0.014888 -0.071943 -0.127528 8C 2dyz 0.048950 -0.016561 -0.019391 -0.117505 0.115522 0.237266 8C 2dx2y2 0.046485 -0.038287 -0.014412 -0.097457 0.210957 0.434456 8C 2dxy 0.080900 0.025443 -0.000647 -0.055635 0.066892 0.172255 8C 1f0 -0.020801 0.011340 0.016418 0.048885 -0.055095 -0.088397 8C 1f+1 0.018785 0.103233 0.018581 0.001888 -0.031282 0.008518 8C 1f-1 -0.008623 0.073348 0.005112 -0.055398 0.026139 0.066248 8C 1f+2 -0.004047 -0.095074 0.011315 0.084239 -0.061743 -0.151066 8C 1f-2 -0.012021 0.021131 -0.005689 -0.029083 0.022152 0.027765 8C 1f+3 -0.048863 0.041465 0.006286 -0.030816 0.013375 0.039183 8C 1f-3 -0.039862 0.053528 0.005758 -0.055400 0.037223 0.061581 9C 1s -0.002469 -0.000597 -0.012235 0.003764 0.005862 0.001493 9C 2s -0.005428 0.011645 -0.036193 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0.002311 0.000196 0.000273 -0.006694 34O 1f+1 -0.009495 0.006964 0.006644 -0.005643 0.000717 0.006766 34O 1f-1 0.001651 0.001366 -0.004743 0.000421 0.001604 0.002025 34O 1f+2 0.000712 0.007045 -0.004707 0.000309 0.000973 0.002403 34O 1f-2 -0.000582 -0.002013 0.004242 0.004113 -0.002502 -0.006486 34O 1f+3 -0.001976 0.007677 0.003312 -0.000330 -0.002564 0.008400 34O 1f-3 0.004389 -0.002163 -0.012112 -0.006730 0.004942 0.006207 35O 1s 0.002481 -0.000409 0.003136 -0.003822 -0.003004 -0.000697 35O 2s 0.008946 -0.001620 0.007691 -0.011424 -0.009632 -0.002778 35O 3s -0.065124 0.008712 -0.029595 0.029992 0.023974 0.006586 35O 4s 0.204057 0.017301 -0.275566 0.321334 0.368618 0.093822 35O 5s -0.754198 0.473466 4.709515 -0.146874 -0.150532 0.441726 35O 1pz -0.065869 -0.009443 -0.068373 0.110116 0.055852 0.017227 35O 1px -0.045699 -0.029791 0.091434 -0.081454 -0.107174 -0.015578 35O 1py 0.000417 0.057042 0.031179 0.061849 0.029713 -0.003473 35O 2pz 0.013713 0.034212 0.148201 -0.028614 0.045075 0.017228 35O 2px 0.085231 0.089968 0.210677 0.186833 0.252716 0.105197 35O 2py 0.004001 -0.001882 0.142676 0.025380 0.086116 0.097025 35O 3pz -0.560288 -0.073075 -0.594122 0.513260 0.325440 0.213582 35O 3px -0.404862 0.207432 2.600193 -0.260667 -0.347781 0.384987 35O 3py -0.349843 0.019189 0.678970 0.281260 0.247784 0.105518 35O 1dz2 0.001821 0.000587 -0.001658 0.001632 0.004794 -0.003782 35O 1dxz -0.000581 -0.004517 0.005553 0.003520 0.008165 0.000381 35O 1dyz -0.000313 0.000657 0.004190 0.001495 0.002951 0.006339 35O 1dx2y2 -0.004470 0.000640 -0.000566 0.000257 -0.002482 -0.003422 35O 1dxy -0.004949 -0.000413 0.008229 0.002004 0.003036 0.002996 35O 2dz2 0.052452 -0.015741 -0.249422 0.028766 0.070573 -0.068879 35O 2dxz -0.265270 -0.027481 0.002461 0.329669 0.347789 0.136969 35O 2dyz -0.119762 0.073636 0.127355 0.055762 -0.002008 0.103643 35O 2dx2y2 -0.102032 -0.033590 0.322932 -0.166485 -0.234624 -0.005716 35O 2dxy -0.198149 0.049315 0.416430 0.120945 0.140216 0.109863 35O 1f0 -0.002760 -0.001488 -0.002862 -0.001443 -0.004507 -0.003733 35O 1f+1 -0.004684 0.000747 0.004426 0.003194 0.003014 0.000019 35O 1f-1 -0.003171 -0.002214 -0.003322 0.003805 -0.000628 0.000231 35O 1f+2 0.003813 0.001886 0.000189 -0.000769 -0.001019 -0.003024 35O 1f-2 0.001933 0.000759 0.005847 0.005104 0.008989 0.003618 35O 1f+3 -0.003239 0.002667 0.002668 0.003504 0.001871 0.000707 35O 1f-3 -0.007803 -0.000888 -0.002798 0.003243 0.005670 0.004338 396 397 398 399 400 401 2.32851 2.34283 2.36223 2.36764 2.37398 2.38499 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000201 0.000023 -0.000303 0.001316 -0.000171 0.009298 0Cu 2s -0.000106 0.000005 -0.000164 -0.000359 0.000105 -0.006462 0Cu 3s 0.002554 0.000316 -0.004419 0.017314 -0.002151 0.115683 0Cu 4s -0.001577 -0.000838 0.004638 -0.015029 0.001063 -0.065822 0Cu 5s -0.007898 -0.011261 -0.038034 0.034324 0.012119 -0.528031 0Cu 6s -0.006619 0.003337 0.112396 -0.122269 0.063297 -0.365231 0Cu 1pz 0.020532 -0.004142 -0.000445 0.000667 -0.015646 -0.020055 0Cu 1px 0.001187 -0.001703 -0.002385 -0.002832 -0.003034 0.054688 0Cu 1py 0.011291 0.003322 0.007957 0.004057 -0.005418 0.003570 0Cu 2pz -0.078995 0.014683 0.004025 0.001488 0.055590 0.074356 0Cu 2px -0.005435 0.006181 0.010910 0.011046 0.010569 -0.203214 0Cu 2py -0.041097 -0.012261 -0.035251 -0.011570 0.019525 -0.014216 0Cu 3pz 0.133061 -0.014064 -0.027859 -0.039211 -0.050755 -0.100219 0Cu 3px 0.016355 -0.007351 -0.035320 -0.019041 -0.007892 0.279030 0Cu 3py 0.050005 0.015746 0.101024 -0.017001 -0.021050 0.028961 0Cu 1dz2 0.003686 -0.011734 0.025011 0.029221 0.028544 0.010464 0Cu 1dxz 0.001450 0.021572 0.006034 0.006020 0.025179 0.002256 0Cu 1dyz -0.010769 -0.000999 -0.045385 -0.050953 -0.041108 0.004644 0Cu 1dx2y2 0.000094 0.007972 0.004381 0.025114 0.027634 -0.014453 0Cu 1dxy 0.004161 0.001915 0.006969 -0.015815 -0.001170 -0.011271 0Cu 2dz2 0.001912 0.003034 -0.021573 -0.028599 -0.022588 -0.003719 0Cu 2dxz -0.003327 -0.007989 0.003539 -0.002437 -0.011636 0.000144 0Cu 2dyz 0.015840 -0.007842 -0.007533 -0.017555 -0.015652 0.002246 0Cu 2dx2y2 0.002631 -0.004403 -0.007590 -0.013347 -0.016376 0.001859 0Cu 2dxy 0.001352 -0.003690 -0.017915 -0.003844 -0.016150 0.003441 0Cu 3dz2 -0.025127 -0.019202 0.045125 0.080970 0.046843 -0.025601 0Cu 3dxz 0.019577 -0.042806 -0.052639 0.002071 -0.060313 -0.015817 0Cu 3dyz -0.024693 -0.092665 0.339694 0.442770 0.356212 -0.020942 0Cu 3dx2y2 -0.011585 -0.027079 0.055856 -0.023583 -0.015196 0.061785 0Cu 3dxy -0.019528 -0.044682 0.098202 0.147701 0.132802 0.035083 0Cu 4pz -0.038233 -0.044097 0.204631 0.339731 -0.285595 0.012613 0Cu 4px 0.008243 0.003398 0.241277 -0.009250 -0.061534 -0.083394 0Cu 4py -0.064014 0.015747 -0.457232 0.281155 -0.069338 -0.066600 0Cu 4dz2 -0.016807 0.247813 -0.003810 -0.023558 -0.044769 -0.189158 0Cu 4dxz 0.090193 -0.029615 0.149370 0.205908 -0.080047 -0.168581 0Cu 4dyz 0.149156 0.724107 0.017984 -0.206012 -0.818752 -0.160864 0Cu 4dx2y2 0.007797 0.122892 0.068384 0.151586 0.000931 0.174240 0Cu 4dxy 0.142979 0.268485 -0.297513 0.264578 -0.355962 -0.033246 0Cu 1f0 -0.000687 0.001443 0.004421 -0.002393 -0.002174 0.000567 0Cu 1f+1 0.002084 -0.002500 0.000211 -0.001408 0.002085 0.000940 0Cu 1f-1 0.001377 0.003583 0.002516 -0.010400 0.002607 0.001296 0Cu 1f+2 -0.003792 0.001256 0.004607 0.004003 -0.005651 0.000130 0Cu 1f-2 -0.001066 -0.006052 0.009491 -0.000585 0.002131 0.002097 0Cu 1f+3 0.002480 0.000974 -0.005799 -0.001071 0.002153 -0.000217 0Cu 1f-3 -0.000755 0.003384 0.002470 -0.003739 -0.001203 0.000158 1Cu 1s -0.000345 -0.000052 0.000330 -0.001239 0.000330 0.009196 1Cu 2s 0.000203 0.000067 0.000117 0.000305 -0.000215 -0.006314 1Cu 3s -0.004355 -0.000605 0.004707 -0.016363 0.004133 0.114552 1Cu 4s 0.002693 -0.000255 -0.004601 0.014450 -0.002295 -0.065726 1Cu 5s 0.013730 -0.010681 0.036413 -0.035622 -0.018203 -0.520868 1Cu 6s 0.010916 0.007616 -0.111065 0.117580 -0.064586 -0.370150 1Cu 1pz 0.021600 0.004531 0.000282 -0.001784 -0.013786 0.020904 1Cu 1px 0.002117 0.001585 -0.002452 -0.003909 -0.002748 -0.054045 1Cu 1py 0.010200 -0.003084 0.008716 0.004691 -0.004879 -0.003358 1Cu 2pz -0.082948 -0.016122 0.001348 0.010424 0.048809 -0.077645 1Cu 2px -0.008909 -0.005744 0.011152 0.015014 0.009553 0.200789 1Cu 2py -0.037026 0.011364 -0.038017 -0.014031 0.017602 0.013399 1Cu 3pz 0.138180 0.015917 -0.024435 -0.049751 -0.042779 0.105876 1Cu 3px 0.021256 0.006731 -0.035552 -0.024098 -0.006945 -0.275394 1Cu 3py 0.044356 -0.014376 0.104272 -0.012781 -0.019122 -0.027603 1Cu 1dz2 -0.004715 -0.012072 -0.024560 -0.028975 -0.026784 0.012586 1Cu 1dxz -0.000810 0.021931 -0.006000 -0.005782 -0.026933 0.002399 1Cu 1dyz 0.010160 -0.003530 0.046077 0.051624 0.041397 0.000577 1Cu 1dx2y2 -0.000306 0.008352 -0.004395 -0.025396 -0.027845 -0.011994 1Cu 1dxy -0.003640 0.000938 -0.005892 0.017425 0.001017 -0.012169 1Cu 2dz2 -0.001499 0.002050 0.021415 0.027646 0.021411 -0.006458 1Cu 2dxz 0.002993 -0.008108 -0.003555 0.002554 0.011951 -0.000432 1Cu 2dyz -0.016049 -0.009561 0.007074 0.017254 0.016098 0.000560 1Cu 2dx2y2 -0.002680 -0.004892 0.007233 0.013009 0.015843 0.001294 1Cu 2dxy -0.001565 -0.004271 0.017200 0.002832 0.015969 0.002691 1Cu 3dz2 0.028018 -0.008066 -0.046062 -0.073900 -0.045689 -0.016068 1Cu 3dxz -0.020395 -0.044491 0.052082 -0.004996 0.065220 -0.012501 1Cu 3dyz 0.031571 -0.061770 -0.337968 -0.435051 -0.352493 0.014379 1Cu 3dx2y2 0.013766 -0.024527 -0.053233 0.027398 0.019897 0.054589 1Cu 3dxy 0.019236 -0.032933 -0.098133 -0.145198 -0.128709 0.046930 1Cu 4pz -0.029741 0.045419 0.206460 0.327513 -0.279104 -0.018250 1Cu 4px 0.008340 -0.002075 0.239770 -0.012247 -0.058545 0.082602 1Cu 4py -0.065244 -0.015715 -0.452203 0.280671 -0.066958 0.066750 1Cu 4dz2 0.005906 0.232725 0.000170 -0.002148 0.012697 -0.187259 1Cu 4dxz -0.077774 -0.025226 -0.147326 -0.205964 0.071315 -0.165089 1Cu 4dyz -0.176461 0.661670 -0.018753 0.138348 0.757330 -0.181070 1Cu 4dx2y2 -0.007801 0.127102 -0.068985 -0.169899 -0.014950 0.187996 1Cu 4dxy -0.163015 0.244878 0.296451 -0.282411 0.327877 -0.032605 1Cu 1f0 -0.000644 -0.001335 0.004416 -0.002305 -0.002103 -0.000390 1Cu 1f+1 0.002025 0.002432 0.000150 -0.001490 0.001852 -0.000937 1Cu 1f-1 0.001407 -0.003496 0.002403 -0.009839 0.002466 -0.000996 1Cu 1f+2 -0.003701 -0.001143 0.004664 0.003821 -0.005315 -0.000173 1Cu 1f-2 -0.001133 0.005857 0.009279 -0.000999 0.001692 -0.002248 1Cu 1f+3 0.002453 -0.000980 -0.005821 -0.000932 0.002058 0.000242 1Cu 1f-3 -0.000669 -0.003227 0.002495 -0.003501 -0.001035 -0.000034 2C 1s -0.003125 -0.003048 -0.000748 0.001622 0.000768 -0.000925 2C 2s -0.003204 -0.012727 -0.001542 0.001763 0.003220 -0.001713 2C 3s 0.139794 0.072341 0.025272 -0.011922 -0.066594 0.190415 2C 4s -0.590635 0.184158 -0.028316 -0.229458 0.332199 -1.085258 2C 5s -1.039438 0.285950 -0.002717 0.384907 -0.211482 0.108053 2C 1pz 0.138667 -0.046556 0.020847 -0.100421 0.036843 0.039224 2C 1px 0.110181 -0.077688 0.016461 -0.050600 -0.008423 0.039474 2C 1py -0.016619 0.135273 0.015917 0.022107 -0.068504 0.097929 2C 2pz -0.286195 0.125060 -0.129122 -0.236769 0.209541 -0.747609 2C 2px -0.015162 0.052108 0.138063 0.163986 0.177368 -0.263209 2C 2py 0.063846 0.044238 0.184283 -0.044634 -0.026711 -0.132275 2C 3pz -0.272659 0.040811 -0.007354 -0.024229 0.055833 -0.033928 2C 3px 0.004314 -0.094638 0.032020 -0.053349 -0.048076 0.001791 2C 3py -0.194983 0.221865 0.044373 0.072810 -0.117496 0.118460 2C 1dz2 -0.064887 0.024323 -0.051679 0.007447 -0.017258 -0.034146 2C 1dxz -0.029794 0.024814 0.019637 0.086728 0.020629 -0.004143 2C 1dyz -0.007306 -0.017678 0.003966 -0.024957 0.000614 -0.020643 2C 1dx2y2 0.020006 -0.000989 -0.018821 -0.027223 -0.006319 -0.009472 2C 1dxy 0.017641 -0.009761 0.050909 0.062437 0.065278 -0.018317 2C 2dz2 0.065107 -0.076513 0.097549 -0.161993 0.312128 -0.316753 2C 2dxz 0.067320 0.065885 0.016385 -0.227021 -0.222630 0.059432 2C 2dyz -0.007990 0.061086 0.025531 0.114468 0.014515 -0.071534 2C 2dx2y2 0.220876 -0.358996 0.069676 -0.166713 0.411968 -0.412228 2C 2dxy -0.049298 -0.128421 -0.288079 -0.471872 -0.011859 -0.352753 2C 1f0 -0.005247 0.004750 -0.028365 -0.042505 -0.040465 -0.017389 2C 1f+1 0.045029 -0.071033 0.011565 -0.033208 0.114877 -0.088241 2C 1f-1 -0.069283 0.056060 -0.004666 0.031148 -0.014962 -0.015904 2C 1f+2 -0.053719 0.066089 0.004580 0.081852 -0.022860 0.033545 2C 1f-2 -0.065010 0.059150 0.017531 0.082680 -0.020210 0.011298 2C 1f+3 0.066854 -0.010677 0.017432 -0.009733 -0.020986 0.036422 2C 1f-3 0.010525 -0.060550 -0.006223 -0.050544 0.046181 -0.052787 3C 1s -0.003447 0.003085 0.002566 0.000332 0.001027 0.000245 3C 2s -0.008310 0.013017 0.001963 0.001125 0.003129 0.000940 3C 3s 0.076459 -0.069913 -0.059645 -0.010227 -0.038280 0.164020 3C 4s 0.043890 -0.210542 -0.008299 -0.002799 0.125850 -1.067837 3C 5s -0.467081 -0.296104 0.988205 -0.083206 0.265891 0.040685 3C 1pz 0.040292 -0.132163 0.035770 -0.033507 -0.058870 0.076394 3C 1px -0.026654 -0.056801 -0.010766 -0.034455 0.031548 0.002498 3C 1py -0.080315 -0.075919 0.177480 -0.023118 -0.010046 -0.042946 3C 2pz 0.171631 -0.046679 0.009736 -0.079617 0.095649 -0.322302 3C 2px -0.016242 -0.017119 -0.139386 -0.267166 -0.056312 -0.179970 3C 2py -0.105680 0.157932 0.046665 -0.132001 -0.056731 0.675936 3C 3pz 0.023437 -0.198451 0.175052 -0.067557 -0.035107 0.057246 3C 3px -0.039523 -0.135702 0.094573 -0.053880 0.106840 0.012517 3C 3py 0.127642 0.003383 -0.072431 -0.012285 -0.088419 -0.005988 3C 1dz2 0.006977 0.008616 0.014900 0.018525 0.041833 -0.001128 3C 1dxz -0.011204 0.000842 -0.019748 -0.062573 -0.044262 0.005965 3C 1dyz -0.009685 -0.019547 -0.006161 -0.023563 -0.037253 0.040537 3C 1dx2y2 0.029379 0.035907 -0.101748 -0.048194 -0.011271 -0.011613 3C 1dxy 0.024989 -0.003180 0.018246 0.042374 0.018896 0.014808 3C 2dz2 -0.149999 -0.255336 0.222033 -0.434919 -0.302001 0.352165 3C 2dxz 0.075164 -0.273743 0.459992 0.070653 -0.005630 0.246891 3C 2dyz -0.022834 -0.004350 0.066142 0.002795 0.121628 0.078554 3C 2dx2y2 -0.124545 0.073560 0.248106 0.255942 0.090421 0.200182 3C 2dxy 0.041921 0.056411 -0.045454 -0.053530 -0.189338 0.111271 3C 1f0 0.022275 0.064129 -0.070271 0.033357 -0.009982 -0.000776 3C 1f+1 -0.025780 0.044170 -0.022134 0.034339 0.050356 -0.052525 3C 1f-1 -0.041552 -0.040605 0.052464 -0.014355 0.003221 0.008057 3C 1f+2 0.012778 0.071404 -0.112553 -0.000486 -0.002607 -0.002539 3C 1f-2 -0.004474 -0.057523 0.089153 -0.007219 -0.025233 0.059626 3C 1f+3 0.018183 0.014585 -0.048550 -0.013460 -0.058865 -0.017909 3C 1f-3 -0.018166 -0.064419 0.070534 -0.069081 -0.054397 0.050515 4C 1s -0.006073 -0.007320 -0.000608 0.003010 0.002859 -0.008034 4C 2s -0.014914 -0.024772 -0.000703 0.005795 0.009470 -0.021696 4C 3s -0.100203 0.452413 0.017468 -0.180171 0.046385 -0.103766 4C 4s 1.079362 -1.897199 -0.184455 1.287180 -0.820443 1.482098 4C 5s 1.102078 -1.302303 -0.057000 -0.007360 -0.079451 0.946592 4C 1pz -0.029905 0.073459 -0.017065 0.080034 -0.074904 0.111955 4C 1px -0.063201 0.097236 -0.026730 0.051073 -0.002247 -0.021538 4C 1py -0.022777 0.045552 -0.002199 0.059131 -0.051085 0.100416 4C 2pz -0.007616 -0.383373 -0.137488 -0.074484 -0.106116 -0.331068 4C 2px 0.352458 -0.251334 0.397095 0.322010 0.426948 -0.064971 4C 2py 0.148848 -0.367133 0.048589 -0.020234 0.258943 -0.473680 4C 3pz -0.628876 -0.336774 0.068985 -0.026322 -0.119142 0.300215 4C 3px -0.072136 0.011760 -0.014521 0.142054 0.310639 -0.004148 4C 3py -0.291907 -0.342026 -0.059139 0.008580 0.089972 0.286436 4C 1dz2 -0.050423 0.036722 0.007783 0.045399 -0.026355 0.011634 4C 1dxz -0.049083 0.024566 -0.011432 0.013381 -0.020065 0.018542 4C 1dyz -0.044129 -0.012544 -0.004205 -0.017425 0.043895 -0.097396 4C 1dx2y2 0.009891 -0.001354 0.016988 -0.001457 -0.014672 0.040464 4C 1dxy -0.031586 -0.005662 -0.014656 -0.023917 0.004728 -0.022940 4C 2dz2 -0.097961 -0.217383 -0.025806 0.155431 0.192333 0.014938 4C 2dxz -0.014900 -0.118640 -0.052481 -0.130916 -0.035903 -0.143653 4C 2dyz 0.046245 -0.248065 -0.105614 0.133099 -0.285083 0.466900 4C 2dx2y2 0.134437 0.061040 -0.063417 -0.347187 -0.067488 -0.191245 4C 2dxy 0.192920 -0.104387 0.217638 0.205798 0.178175 0.051314 4C 1f0 -0.031608 -0.001126 -0.038419 -0.028398 0.026592 -0.073941 4C 1f+1 -0.006295 -0.006778 -0.003509 0.004555 0.042152 -0.065165 4C 1f-1 -0.023280 0.016021 -0.010344 0.003567 -0.017515 0.018138 4C 1f+2 -0.009506 -0.000172 -0.011726 0.010448 0.018109 -0.016521 4C 1f-2 0.002925 0.015935 0.035677 0.028802 0.005074 -0.002527 4C 1f+3 0.008064 0.003386 -0.004590 0.019715 -0.001231 0.024117 4C 1f-3 -0.006983 -0.013036 0.025295 -0.020675 -0.000273 -0.013060 5C 1s -0.005359 0.006778 0.005102 0.001372 0.001261 -0.007624 5C 2s -0.015349 0.023145 0.010414 0.004042 0.004502 -0.021273 5C 3s 0.034560 -0.454761 -0.126473 0.025230 0.036424 0.077147 5C 4s 0.220332 1.982300 0.903820 -0.295526 -0.358680 0.437609 5C 5s 0.493759 1.356160 -0.500303 -0.051162 -0.205077 0.116198 5C 1pz -0.030758 -0.035575 0.074509 -0.024804 0.000299 0.102681 5C 1px 0.025515 0.016644 0.001259 0.012505 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30O 1s 0.005161 0.001766 -0.004767 -0.000652 -0.003346 -0.003993 30O 2s 0.015649 0.005900 -0.012672 -0.000333 -0.010145 -0.012563 30O 3s -0.055307 -0.036740 0.026404 -0.026599 0.037979 0.060481 30O 4s -0.164013 0.127909 0.295357 0.229442 0.148811 0.062397 30O 5s -0.549422 -0.850584 -0.653325 -0.576920 -0.585515 0.284838 30O 1pz 0.015488 0.004207 -0.076352 -0.064090 -0.019470 0.023014 30O 1px 0.059779 -0.024459 -0.129886 -0.004621 -0.026467 -0.021114 30O 1py -0.021956 0.002932 0.125061 -0.008707 -0.035663 0.009040 30O 2pz 0.061895 0.034462 0.010198 0.055869 0.015010 -0.082857 30O 2px -0.179832 -0.042936 0.203009 0.003144 0.052694 0.087698 30O 2py -0.079587 -0.029137 -0.116947 -0.020489 -0.010487 0.066023 30O 3pz 0.261205 0.177070 0.153984 -0.282004 -0.107699 -0.007332 30O 3px 0.042580 -0.620699 -0.647747 -0.235317 -0.419126 0.006768 30O 3py -0.321487 -0.144628 -0.177775 0.045146 -0.018472 -0.093878 30O 1dz2 0.000318 -0.001524 0.005972 0.000999 0.005916 -0.000210 30O 1dxz 0.000270 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-0.003253 0.002608 -0.002428 -0.001224 31O 1s -0.005117 0.001649 0.004742 0.000390 0.003304 -0.004350 31O 2s -0.015508 0.005564 0.012661 -0.000302 0.010121 -0.013635 31O 3s 0.053983 -0.035128 -0.027705 0.026247 -0.040427 0.064790 31O 4s 0.165063 0.133496 -0.285603 -0.211278 -0.136346 0.071751 31O 5s 0.614239 -0.933793 0.655016 0.632543 0.679980 0.238631 31O 1pz 0.014371 -0.001529 -0.077524 -0.063072 -0.019651 -0.019708 31O 1px 0.059079 0.028304 -0.129766 -0.005401 -0.027819 0.025555 31O 1py -0.021235 -0.003335 0.123656 -0.009506 -0.037306 -0.009293 31O 2pz 0.068289 -0.041601 0.013613 0.060786 0.022079 0.080099 31O 2px -0.184330 0.044001 0.198813 -0.006387 0.044268 -0.093061 31O 2py -0.086885 0.036291 -0.118373 -0.028893 -0.023451 -0.063562 31O 3pz 0.269296 -0.181382 0.149642 -0.262928 -0.087020 0.023531 31O 3px 0.001970 0.677912 -0.650773 -0.271276 -0.470627 0.026375 31O 3py -0.334780 0.158082 -0.179760 0.030821 -0.036394 0.088784 31O 1dz2 -0.000276 -0.001410 -0.006013 -0.000732 -0.005919 0.000093 31O 1dxz -0.000040 -0.002388 -0.002425 -0.000132 0.001515 0.001401 31O 1dyz 0.001256 -0.001410 -0.003558 -0.002764 0.001671 -0.000974 31O 1dx2y2 0.000462 -0.001848 -0.003059 -0.002583 -0.003148 -0.002655 31O 1dxy 0.001013 0.002343 0.002663 -0.001711 -0.001005 -0.003863 31O 2dz2 0.020999 0.077001 -0.203725 -0.161553 -0.196805 0.009896 31O 2dxz -0.032515 0.038643 -0.058165 0.023270 0.022884 -0.013649 31O 2dyz -0.066120 -0.024383 -0.040716 -0.058291 -0.052350 0.023309 31O 2dx2y2 -0.108901 -0.179735 0.073562 -0.105865 -0.119039 -0.066979 31O 2dxy 0.089310 -0.011333 0.088938 0.002849 0.051534 -0.041951 31O 1f0 -0.003788 0.001712 0.000949 0.000724 -0.000093 0.000476 31O 1f+1 0.001179 0.001182 0.003003 0.001605 -0.001173 0.000871 31O 1f-1 0.003119 0.001238 0.002181 -0.002116 0.001359 -0.003272 31O 1f+2 0.005078 -0.004686 -0.004230 -0.001932 -0.002704 -0.003067 31O 1f-2 0.002461 -0.009840 -0.006319 0.001555 0.002822 0.007421 31O 1f+3 0.002638 0.001361 0.002302 0.004305 0.002725 -0.002538 31O 1f-3 0.003727 -0.002473 -0.002954 0.003132 -0.001986 0.001247 32O 1s -0.001697 -0.000781 0.005172 -0.006680 0.001761 -0.005753 32O 2s -0.005533 -0.002429 0.017438 -0.022104 0.005682 -0.018351 32O 3s 0.033487 0.011944 -0.117069 0.140835 -0.031868 0.102396 32O 4s -0.045567 -0.006122 0.194239 -0.213783 0.036524 -0.094497 32O 5s -0.001801 -0.004381 -0.040587 -0.000340 -0.011300 -0.060757 32O 1pz 0.294055 0.136427 0.064282 0.111233 -0.149381 -0.046801 32O 1px 0.095410 0.035881 0.088519 -0.020582 -0.031159 0.019812 32O 1py 0.013196 -0.000645 -0.041642 0.064266 -0.011961 0.007014 32O 2pz -1.119472 -0.526752 -0.260030 -0.346577 0.389234 0.121249 32O 2px -0.391991 -0.177573 -0.193941 -0.031878 0.118100 0.028018 32O 2py -0.001367 0.012484 0.066172 -0.092650 0.005526 -0.015244 32O 3pz 0.210241 0.112581 -0.048154 -0.031006 0.029410 -0.027648 32O 3px 0.053482 -0.003938 0.101481 -0.071796 0.079468 0.019503 32O 3py -0.030270 0.000656 0.118960 -0.130709 -0.002115 -0.045326 32O 1dz2 0.006405 0.004912 0.003291 0.002314 -0.001698 0.000482 32O 1dxz -0.007548 -0.005853 -0.003873 -0.004882 0.001873 0.003301 32O 1dyz 0.015758 0.007213 0.002504 0.004752 -0.002841 -0.001514 32O 1dx2y2 -0.003324 -0.002541 -0.000834 -0.002793 0.001032 -0.002195 32O 1dxy 0.006025 0.002578 0.005290 0.000298 -0.000752 -0.001118 32O 2dz2 -0.045539 0.003230 0.074962 0.035907 0.012552 0.052302 32O 2dxz 0.049746 -0.046723 0.015438 -0.048193 0.057014 0.054318 32O 2dyz -0.029094 -0.049173 -0.092734 -0.034207 0.025294 -0.002103 32O 2dx2y2 0.031773 -0.017635 -0.043383 0.023913 0.009669 0.005738 32O 2dxy -0.026465 -0.043099 0.097341 -0.063837 0.056765 0.040501 32O 1f0 -0.005771 -0.002580 0.003861 -0.006692 0.001961 0.000617 32O 1f+1 -0.006628 -0.004285 -0.005612 0.001088 0.001172 0.000397 32O 1f-1 -0.035791 -0.017104 -0.004001 -0.014351 0.012073 0.002342 32O 1f+2 0.005141 0.002693 -0.001078 0.004834 -0.000979 -0.001761 32O 1f-2 0.051839 0.025871 0.015967 0.010291 -0.017460 -0.005915 32O 1f+3 -0.005271 -0.002426 -0.001687 -0.003082 0.001084 -0.001527 32O 1f-3 -0.026343 -0.012911 -0.006939 -0.005415 0.007881 0.001843 33O 1s -0.003835 0.000213 -0.000483 -0.000748 -0.001208 -0.002488 33O 2s -0.010306 -0.000470 -0.000609 -0.001730 -0.004365 -0.009441 33O 3s 0.034275 0.023587 -0.007508 -0.005660 0.032187 0.079313 33O 4s 0.003686 -0.230930 0.111082 0.137887 0.043757 -0.138502 33O 5s 0.076102 0.960600 -0.656188 -0.483227 -0.874245 -0.365689 33O 1pz 0.082550 0.015272 0.015012 -0.077603 0.023611 0.001297 33O 1px 0.010592 -0.058593 0.000969 -0.050118 0.053929 0.077908 33O 1py 0.041702 -0.000684 0.075164 -0.006541 0.073029 0.007428 33O 2pz -0.082863 0.002506 -0.070397 -0.013191 -0.107943 -0.016483 33O 2px -0.020757 0.020369 0.028187 0.051897 -0.041416 -0.032683 33O 2py -0.031384 -0.000652 -0.068767 -0.007332 -0.069630 -0.002063 33O 3pz 0.223540 0.196477 -0.065549 0.352845 -0.492431 -0.378743 33O 3px -0.094886 -0.668166 0.286652 -0.208013 0.679607 0.435616 33O 3py 0.051744 -0.157313 0.286440 0.345320 0.195917 0.004236 33O 1dz2 -0.006805 -0.000750 -0.001306 -0.003186 -0.004217 0.002841 33O 1dxz 0.001232 -0.000621 0.000487 -0.001521 0.000490 0.004431 33O 1dyz -0.003735 0.001800 -0.003156 0.000133 0.005828 0.005224 33O 1dx2y2 0.000548 -0.001257 -0.000183 0.000079 -0.004351 -0.002640 33O 1dxy 0.000105 -0.000553 0.000593 -0.001679 -0.002515 -0.000362 33O 2dz2 -0.000080 -0.098376 -0.086324 -0.287531 -0.159682 0.098530 33O 2dxz -0.085320 -0.094250 0.042012 -0.028120 0.167760 0.182626 33O 2dyz 0.040526 -0.003362 -0.008848 -0.082738 0.047368 0.037119 33O 2dx2y2 -0.011504 0.139845 -0.063748 0.077967 -0.113105 -0.086944 33O 2dxy -0.029019 0.078927 -0.079936 -0.055861 -0.118203 -0.046577 33O 1f0 -0.000943 0.000094 0.003265 -0.000289 -0.001485 0.000076 33O 1f+1 0.001955 -0.000640 0.000898 -0.003342 -0.001666 -0.001352 33O 1f-1 -0.002370 -0.003552 -0.002607 -0.002511 -0.001216 0.003266 33O 1f+2 0.001288 0.005437 -0.000285 -0.003826 0.000337 0.002215 33O 1f-2 -0.000250 -0.004562 -0.001007 -0.000059 -0.003388 -0.004539 33O 1f+3 0.003047 0.001054 0.001333 0.000691 -0.001907 -0.005674 33O 1f-3 -0.001463 0.000019 -0.003545 -0.000533 -0.000856 -0.000263 34O 1s -0.003597 -0.000043 0.001352 -0.002256 0.000123 -0.003172 34O 2s -0.009633 0.000927 0.004488 -0.006505 0.000326 -0.010840 34O 3s 0.025921 -0.024019 -0.030444 0.026718 0.001545 0.068195 34O 4s 0.106265 0.220583 0.106503 0.089116 0.059988 -0.054628 34O 5s -0.214451 -1.023645 -0.353920 -0.775694 -0.420324 0.254629 34O 1pz 0.060140 0.008064 -0.026185 0.053638 0.065043 0.013904 34O 1px 0.009312 -0.049875 0.006471 0.004561 0.003001 -0.039637 34O 1py -0.071807 -0.010946 0.125959 -0.037206 -0.009948 -0.035312 34O 2pz -0.038887 -0.002805 0.023512 -0.039219 -0.054913 -0.003114 34O 2px 0.016006 -0.005015 -0.064950 -0.055333 -0.037695 0.097491 34O 2py 0.044428 0.015639 -0.065181 0.106933 0.065792 -0.006366 34O 3pz 0.150822 0.237453 0.181574 0.297614 0.275277 0.046757 34O 3px -0.013996 -0.688967 0.415602 -0.219510 -0.406203 -0.126476 34O 3py -0.188230 -0.146054 -0.193775 -0.164452 0.079950 0.094726 34O 1dz2 0.001739 -0.001482 -0.000205 0.004684 0.004242 0.000513 34O 1dxz -0.001341 -0.000544 0.000749 0.004788 0.002851 0.003399 34O 1dyz 0.001662 0.001285 0.000127 -0.002843 -0.001164 -0.003374 34O 1dx2y2 -0.000358 0.000272 0.000854 0.003299 0.000782 -0.003800 34O 1dxy 0.002531 0.000465 -0.000692 0.003876 0.001110 -0.001073 34O 2dz2 -0.012098 0.049380 0.060202 0.107786 0.140952 -0.006909 34O 2dxz 0.088508 0.112403 -0.034236 0.137203 0.126653 0.077396 34O 2dyz 0.008871 0.041692 0.063081 0.013050 0.003209 -0.014117 34O 2dx2y2 -0.014066 -0.140303 0.148572 0.052286 0.005267 -0.098831 34O 2dxy -0.115408 -0.080205 0.204940 0.155173 0.144613 -0.024697 34O 1f0 -0.001396 -0.003665 -0.000663 0.000525 0.001762 -0.000092 34O 1f+1 -0.000787 0.004674 0.001585 0.002366 -0.001462 -0.001187 34O 1f-1 0.000104 -0.002693 -0.003431 -0.003027 -0.000049 0.003120 34O 1f+2 0.001372 -0.003155 0.001108 0.003232 0.002955 0.002261 34O 1f-2 -0.000546 -0.000740 0.000435 -0.000276 0.002950 -0.002649 34O 1f+3 0.001048 0.003629 0.003297 -0.001216 0.000012 -0.002076 34O 1f-3 0.000383 -0.001617 0.002719 0.004490 -0.000542 0.006563 35O 1s -0.005715 -0.001762 0.001076 0.003466 0.001308 -0.003609 35O 2s -0.017124 -0.005810 0.003294 0.008640 0.003361 -0.011768 35O 3s 0.066795 0.034143 -0.015967 -0.006464 -0.001121 0.068974 35O 4s 0.054168 -0.110595 -0.032743 -0.339332 -0.133556 0.013173 35O 5s 0.802866 0.884931 0.497033 0.913193 0.223757 -0.359492 35O 1pz 0.061758 -0.008512 -0.000173 -0.136041 0.057967 0.023319 35O 1px -0.006483 0.010383 0.005559 0.050706 0.009286 -0.026918 35O 1py -0.007531 -0.009136 -0.026415 -0.106127 -0.027484 -0.013113 35O 2pz -0.066275 0.003737 0.044319 0.171299 -0.017441 -0.035243 35O 2px 0.148104 0.078152 0.055325 -0.095731 -0.000358 0.031453 35O 2py 0.056686 0.048777 0.036427 0.059916 0.034429 0.032406 35O 3pz 0.243783 -0.179957 -0.186461 -0.125677 -0.149777 -0.046334 35O 3px 0.358678 0.642546 0.105638 0.741091 0.076685 -0.423688 35O 3py 0.209450 0.092478 -0.101839 -0.027331 -0.285650 -0.112963 35O 1dz2 -0.003093 0.000990 0.004210 0.001989 0.005840 0.003826 35O 1dxz -0.003474 -0.002254 0.003776 0.003221 0.002203 0.000851 35O 1dyz -0.003344 0.000059 -0.000591 0.001510 0.003162 0.002276 35O 1dx2y2 -0.000557 -0.002324 0.003600 0.006137 0.000606 -0.003036 35O 1dxy -0.002340 -0.004121 -0.002792 0.003691 -0.000211 0.000435 35O 2dz2 -0.074570 -0.030234 0.082321 0.020671 0.173425 0.101246 35O 2dxz 0.064995 -0.141774 0.121539 0.031328 0.135419 0.028339 35O 2dyz 0.028577 -0.030387 0.062646 0.058620 0.074282 -0.044789 35O 2dx2y2 0.043453 0.107844 0.096322 0.280943 0.083506 -0.105867 35O 2dxy 0.039578 -0.039491 -0.026026 0.038169 -0.013711 0.000339 35O 1f0 0.004613 -0.000807 0.005355 0.002896 0.001625 -0.001729 35O 1f+1 -0.004906 -0.003826 0.001991 0.001921 -0.001866 -0.001441 35O 1f-1 -0.002681 -0.006527 0.001598 0.004322 -0.001584 -0.005313 35O 1f+2 -0.001215 0.001298 0.001621 -0.002777 -0.002080 -0.000863 35O 1f-2 -0.006019 0.001225 -0.000073 0.000421 0.006850 0.005903 35O 1f+3 -0.006525 -0.002370 -0.002589 -0.000726 0.003145 0.004738 35O 1f-3 -0.006233 -0.009198 -0.002929 0.004649 -0.000151 0.000850 402 403 404 405 406 407 2.38738 2.40633 2.40801 2.40847 2.41719 2.41862 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.001823 0.001953 -0.001450 0.002443 -0.000726 0.004524 0Cu 2s 0.001210 -0.000927 0.000391 -0.002465 0.000651 -0.004899 0Cu 3s -0.022784 0.025018 -0.019056 0.029129 -0.008766 0.053279 0Cu 4s 0.013315 -0.019237 0.018643 -0.007181 0.004610 -0.018114 0Cu 5s 0.156919 -0.058992 0.011489 -0.171885 0.032432 -0.412444 0Cu 6s 0.067871 -0.134269 0.160271 0.165103 -0.071609 0.359968 0Cu 1pz 0.004273 0.016646 -0.001874 -0.003313 0.031524 -0.001574 0Cu 1px -0.009486 0.010125 0.004937 0.009475 0.009438 0.004193 0Cu 1py -0.006096 0.002112 -0.044589 -0.040103 -0.002051 0.016996 0Cu 2pz -0.015846 -0.058826 0.009573 0.014541 -0.121458 0.003978 0Cu 2px 0.035197 -0.037222 -0.016880 -0.035018 -0.036975 -0.015132 0Cu 2py 0.023045 -0.005297 0.163808 0.153904 0.010259 -0.065255 0Cu 3pz 0.021826 0.051382 -0.036232 -0.041442 0.205007 0.012086 0Cu 3px -0.047629 0.046857 0.009549 0.047050 0.068301 0.017537 0Cu 3py -0.034938 -0.015377 -0.204482 -0.253051 -0.039179 0.108042 0Cu 1dz2 0.003356 -0.025735 -0.013285 0.014819 -0.005862 0.003971 0Cu 1dxz -0.021366 0.032265 0.019186 -0.010341 0.043397 0.025055 0Cu 1dyz 0.000620 0.023429 0.015391 0.000963 0.010947 0.005313 0Cu 1dx2y2 -0.012610 0.005884 0.012900 -0.005113 0.033594 -0.028890 0Cu 1dxy 0.008980 0.011597 -0.016937 -0.045649 -0.006970 0.014387 0Cu 2dz2 -0.010102 0.002321 0.000436 -0.007056 0.003550 0.016473 0Cu 2dxz 0.004342 -0.013020 -0.008696 0.017394 -0.022109 0.003598 0Cu 2dyz 0.009431 -0.021744 -0.013219 -0.001857 -0.003473 0.006224 0Cu 2dx2y2 -0.000802 -0.006315 -0.008052 -0.003666 -0.015210 -0.014160 0Cu 2dxy -0.004206 -0.009745 -0.000710 0.016647 0.014207 -0.016234 0Cu 3dz2 0.082034 0.141602 0.069086 -0.030934 0.022092 -0.122548 0Cu 3dxz 0.059616 -0.069632 -0.038156 -0.054868 -0.091574 -0.156577 0Cu 3dyz 0.057670 0.114255 0.066172 -0.007433 -0.041978 -0.061661 0Cu 3dx2y2 0.075150 0.009424 0.010020 0.040083 -0.079495 0.244068 0Cu 3dxy 0.026951 0.059745 0.089396 0.132884 -0.056737 0.021978 0Cu 4pz -0.008431 0.205178 0.131466 0.289197 -0.295529 -0.215170 0Cu 4px -0.009711 0.042152 0.061976 -0.007660 -0.171712 0.070132 0Cu 4py 0.022376 0.103618 -0.091613 0.327863 0.313876 -0.190508 0Cu 4dz2 -0.465071 -0.372129 -0.256627 0.019758 -0.232394 0.060072 0Cu 4dxz 0.017039 0.193649 0.213603 0.082543 0.139140 0.033835 0Cu 4dyz -1.075110 -0.663225 -0.228208 0.319011 -0.861018 -0.209751 0Cu 4dx2y2 -0.363976 -0.010635 0.046781 0.222563 -0.088786 -0.259255 0Cu 4dxy -0.465950 0.044488 -0.333088 0.247740 -0.128619 -0.285400 0Cu 1f0 -0.001671 -0.002478 0.003514 -0.003365 -0.000969 0.002436 0Cu 1f+1 0.002384 -0.000974 0.000320 -0.002688 0.002334 0.000883 0Cu 1f-1 -0.002601 -0.008197 0.000545 -0.003266 0.004554 0.002757 0Cu 1f+2 -0.001891 0.002604 0.004367 -0.000574 -0.005110 -0.001509 0Cu 1f-2 0.005158 0.000774 0.006210 -0.004392 -0.001369 0.001625 0Cu 1f+3 -0.000198 -0.001206 -0.004137 0.002104 0.004352 -0.001482 0Cu 1f-3 -0.003170 -0.002678 0.000675 -0.003464 -0.002499 0.000775 1Cu 1s -0.001724 0.001635 -0.001646 -0.002806 0.000651 -0.004480 1Cu 2s 0.001144 -0.000617 0.000572 0.002644 -0.000581 0.004826 1Cu 3s -0.021542 0.021204 -0.021424 -0.033766 0.007865 -0.052800 1Cu 4s 0.012358 -0.018870 0.019259 0.010769 -0.004317 0.018105 1Cu 5s 0.160968 -0.034833 0.027515 0.189205 -0.031225 0.404450 1Cu 6s 0.060620 -0.152558 0.144045 -0.145731 0.079296 -0.353578 1Cu 1pz -0.002601 -0.016842 0.001098 -0.002647 0.031059 -0.000639 1Cu 1px 0.010184 -0.007475 -0.004181 0.011114 0.010753 0.006154 1Cu 1py 0.005741 -0.014636 0.039189 -0.041935 -0.002915 0.016953 1Cu 2pz 0.009590 0.060179 -0.006304 0.013069 -0.119758 0.000327 1Cu 2px -0.037794 0.027379 0.014129 -0.040799 -0.041908 -0.022544 1Cu 2py -0.021711 0.053150 -0.143151 0.160799 0.013613 -0.065060 1Cu 3pz -0.012984 -0.059238 0.028120 -0.048532 0.202845 0.018561 1Cu 3px 0.051218 -0.033268 -0.006270 0.052032 0.075426 0.028803 1Cu 3py 0.033005 -0.061429 0.171145 -0.263012 -0.044880 0.107480 1Cu 1dz2 0.008920 -0.027057 -0.013796 -0.005492 0.006115 -0.006488 1Cu 1dxz -0.018525 0.035122 0.021226 -0.001485 -0.043787 -0.021965 1Cu 1dyz -0.006161 0.020475 0.015102 -0.010183 -0.011716 -0.002194 1Cu 1dx2y2 -0.009059 0.005146 0.013306 0.001888 -0.032803 0.030156 1Cu 1dxy 0.008438 0.024105 -0.011772 0.042230 0.005661 -0.013116 1Cu 2dz2 -0.014082 0.004361 0.001386 0.005891 -0.003213 -0.015491 1Cu 2dxz 0.003198 -0.016476 -0.010652 -0.011620 0.022334 -0.005043 1Cu 2dyz 0.007795 -0.019872 -0.012247 0.010229 0.004600 -0.008420 1Cu 2dx2y2 -0.003151 -0.006367 -0.008059 0.006801 0.015198 0.012806 1Cu 2dxy -0.006060 -0.014819 -0.002433 -0.012723 -0.013120 0.015095 1Cu 3dz2 0.086432 0.136106 0.065852 -0.018364 -0.026687 0.132023 1Cu 3dxz 0.053371 -0.062657 -0.036589 0.075275 0.093404 0.150183 1Cu 3dyz 0.111122 0.118713 0.060669 -0.036358 0.035852 0.069237 1Cu 3dx2y2 0.074786 0.016618 0.008944 -0.047258 0.075588 -0.241079 1Cu 3dxy 0.045898 0.024826 0.072149 -0.156386 0.054765 -0.017021 1Cu 4pz 0.012030 -0.123613 -0.088003 0.340253 -0.294028 -0.224056 1Cu 4px 0.011519 -0.050374 -0.058361 0.015752 -0.176339 0.054804 1Cu 4py -0.021861 -0.013475 0.130290 0.324303 0.315082 -0.189016 1Cu 4dz2 -0.466010 -0.344048 -0.254980 0.125058 0.231276 -0.100463 1Cu 4dxz 0.021971 0.173212 0.200152 -0.161258 -0.134056 -0.017859 1Cu 4dyz -1.153025 -0.712509 -0.273399 -0.084623 0.877453 0.144479 1Cu 4dx2y2 -0.362862 -0.081458 0.022150 -0.220191 0.101300 0.270325 1Cu 4dxy -0.485000 -0.016082 -0.366251 -0.200805 0.124722 0.276753 1Cu 1f0 0.001889 0.001410 -0.003958 -0.003501 -0.001044 0.002506 1Cu 1f+1 -0.002502 0.000259 -0.000673 -0.002686 0.002372 0.000872 1Cu 1f-1 0.002886 0.007366 -0.001088 -0.004982 0.004516 0.002977 1Cu 1f+2 0.002035 -0.002863 -0.004329 0.000376 -0.005134 -0.001559 1Cu 1f-2 -0.005473 -0.001842 -0.006641 -0.003038 -0.001354 0.001330 1Cu 1f+3 0.000232 0.001882 0.004346 0.001244 0.004405 -0.001372 1Cu 1f-3 0.003389 0.001748 -0.001096 -0.004000 -0.002580 0.000873 2C 1s -0.001704 0.002146 0.000473 0.005464 -0.002412 -0.002344 2C 2s -0.002768 0.006587 0.001898 0.011610 -0.004938 -0.005130 2C 3s -0.019634 -0.030190 -0.053194 -0.266244 0.127911 0.119716 2C 4s 0.277281 -0.161366 0.223488 0.823944 -0.438329 -0.345558 2C 5s 0.577750 1.294171 0.559578 0.779200 0.382741 -0.151580 2C 1pz -0.015035 0.055412 -0.020763 -0.162402 0.098100 0.125757 2C 1px 0.030341 -0.200778 0.000523 -0.044512 -0.017175 -0.121669 2C 1py 0.027282 -0.076120 -0.018897 -0.103210 0.025087 0.012591 2C 2pz -0.059995 -0.277524 0.068246 0.674443 -0.324449 -0.291937 2C 2px -0.164573 0.116207 0.101804 0.241633 -0.290858 -0.174607 2C 2py 0.666744 0.115613 0.164321 -0.414137 0.326878 0.217853 2C 3pz 0.015399 0.383726 0.121617 0.145361 0.145185 0.031412 2C 3px 0.036841 -0.093885 0.055657 0.039432 -0.103171 -0.073889 2C 3py 0.194660 0.120364 0.068437 0.057103 0.010766 -0.031438 2C 1dz2 -0.089373 -0.032511 -0.027761 0.129363 -0.071440 -0.050810 2C 1dxz -0.062556 -0.019202 0.006425 0.082321 -0.056941 -0.063284 2C 1dyz 0.052223 0.004394 0.012805 -0.021453 0.001773 0.005115 2C 1dx2y2 -0.029846 -0.050490 -0.010991 0.015396 -0.007441 -0.027191 2C 1dxy -0.000957 0.045739 0.020580 -0.007818 0.014890 0.016678 2C 2dz2 0.143232 0.189278 0.106030 -0.074738 0.137877 0.255782 2C 2dxz 0.421306 -0.142253 0.035401 -0.413979 0.079455 -0.025713 2C 2dyz -0.109217 -0.268115 0.004625 0.228483 -0.164046 -0.314880 2C 2dx2y2 -0.296653 -0.245695 0.072263 0.333358 -0.394219 -0.419648 2C 2dxy -0.294368 0.113930 -0.091552 0.365676 -0.214149 0.080959 2C 1f0 -0.042647 -0.128903 -0.014868 0.044769 -0.077050 -0.100307 2C 1f+1 -0.063110 0.070922 0.009895 0.025367 0.000227 0.048656 2C 1f-1 0.010242 0.046271 -0.001602 0.034276 0.011501 0.044804 2C 1f+2 -0.058770 0.038545 -0.017683 0.042159 0.007500 0.029906 2C 1f-2 -0.007390 -0.040897 0.000512 0.049036 -0.032617 -0.072357 2C 1f+3 0.047369 -0.090968 0.001245 -0.063930 0.009134 -0.053987 2C 1f-3 -0.004063 -0.006508 0.015723 0.017178 -0.032231 -0.029221 3C 1s 0.001359 -0.001341 -0.000268 -0.002461 -0.005526 0.000570 3C 2s 0.001623 -0.005088 -0.000244 -0.004213 -0.012189 0.001185 3C 3s -0.036340 0.072639 -0.025408 0.149685 0.280217 -0.046112 3C 4s 0.115156 -0.185362 0.152007 -0.608652 -0.857959 0.192966 3C 5s -0.576568 -0.886617 -0.852880 0.354427 -0.815826 -0.350869 3C 1pz -0.053858 0.034660 0.079685 0.061494 0.067961 0.024636 3C 1px 0.024105 0.014744 -0.226928 -0.030649 0.117504 -0.109125 3C 1py 0.017143 -0.017914 -0.038772 -0.111792 -0.159348 0.012913 3C 2pz -0.574303 -0.164144 -0.188652 0.357857 0.507644 -0.079531 3C 2px -0.147259 -0.005959 0.159106 -0.146942 0.075533 0.043487 3C 2py -0.396142 0.045908 -0.179360 0.482606 0.771864 -0.163084 3C 3pz -0.216186 -0.086003 -0.051623 0.077352 -0.111136 -0.024191 3C 3px -0.006879 -0.051248 -0.264251 -0.060801 0.070213 -0.029818 3C 3py 0.022479 0.237752 0.162712 -0.119082 0.179229 0.112046 3C 1dz2 -0.070100 -0.024951 -0.060862 0.050389 0.091704 -0.031362 3C 1dxz -0.026312 -0.021412 0.032604 -0.008140 -0.011921 0.020205 3C 1dyz 0.046904 0.020690 0.022649 -0.018498 -0.039874 0.002335 3C 1dx2y2 -0.087832 -0.034122 -0.012624 0.072166 0.137559 -0.016050 3C 1dxy -0.015031 0.006857 0.018830 0.043441 0.018287 0.005396 3C 2dz2 -0.241488 0.080731 -0.267220 0.122099 0.276114 -0.205581 3C 2dxz -0.461803 0.062961 0.172600 0.469871 0.307453 0.049156 3C 2dyz -0.288916 -0.035586 -0.259885 0.160102 0.493008 -0.164162 3C 2dx2y2 0.389268 0.152983 0.140021 -0.196633 -0.453115 0.060065 3C 2dxy -0.102720 -0.077895 0.351612 0.224571 -0.127229 0.257949 3C 1f0 0.009945 -0.031926 0.102633 0.040027 -0.027888 0.055307 3C 1f+1 0.038301 -0.024497 -0.079535 -0.053696 -0.017055 -0.033529 3C 1f-1 0.091405 0.036170 -0.037956 -0.084796 -0.065940 -0.017108 3C 1f+2 0.007962 -0.012565 -0.005830 0.016111 0.046843 -0.019927 3C 1f-2 -0.000430 0.019702 0.053939 0.018406 -0.036168 0.039485 3C 1f+3 0.007965 -0.028807 0.154204 0.023406 -0.084154 0.078720 3C 1f-3 -0.065024 0.000244 0.008811 0.027667 0.005746 -0.002521 4C 1s 0.004209 0.008511 0.005000 0.006175 -0.006868 -0.002632 4C 2s 0.015063 0.029036 0.016020 0.012011 -0.017135 -0.004624 4C 3s -0.544813 -0.327446 -0.138182 0.137091 0.004293 -0.034595 4C 4s 2.541770 0.816387 0.157169 -0.436602 0.570499 -0.079381 4C 5s 1.962357 0.049053 0.008255 -0.409997 0.486574 -0.045014 4C 1pz -0.117177 -0.060793 -0.047574 0.072956 0.019752 -0.018776 4C 1px -0.073895 0.063069 -0.021645 0.030759 -0.010421 -0.065443 4C 1py -0.073769 -0.002968 -0.038891 0.016066 0.039618 -0.019524 4C 2pz 1.116863 -0.192588 0.163622 0.082749 -0.151779 -0.316368 4C 2px 0.199406 0.798064 0.196756 -0.223222 0.465808 0.806733 4C 2py 0.635553 0.203325 0.207279 0.128758 -0.068907 0.063326 4C 3pz 1.304019 1.194360 0.595450 0.484673 0.272092 -0.047157 4C 3px 0.119235 0.494473 0.079085 -0.022162 0.512624 -0.086865 4C 3py 0.853075 0.961385 0.378995 0.047996 0.622312 0.065079 4C 1dz2 0.081353 0.020166 0.012705 0.008523 -0.005434 -0.020700 4C 1dxz 0.035465 0.004212 0.006481 0.003607 0.001623 0.022123 4C 1dyz -0.050846 -0.016154 0.008750 0.088547 -0.055301 -0.032887 4C 1dx2y2 0.069740 0.037035 0.021838 -0.041725 0.042901 0.018597 4C 1dxy 0.008980 0.033730 0.001080 0.017332 0.002851 0.016013 4C 2dz2 -0.281542 -0.084055 0.005657 0.268972 -0.174735 -0.254887 4C 2dxz -0.329092 0.400292 0.005821 0.171748 -0.206767 0.153163 4C 2dyz 0.207030 0.243273 -0.031216 -0.212666 0.110613 0.092695 4C 2dx2y2 0.294737 -0.139304 -0.022293 -0.130931 0.027898 0.088356 4C 2dxy 0.232635 0.317634 0.102231 -0.234020 0.179372 0.236265 4C 1f0 -0.101964 -0.009833 -0.012830 0.134758 -0.065746 -0.036043 4C 1f+1 -0.043132 -0.012727 0.014029 0.098907 -0.043527 -0.075982 4C 1f-1 -0.020696 -0.007188 -0.010188 0.002178 0.020945 0.013600 4C 1f+2 -0.062673 -0.058661 -0.010207 0.059132 -0.074333 -0.049721 4C 1f-2 -0.047493 -0.022889 0.003787 -0.000887 -0.032842 -0.038637 4C 1f+3 0.036926 -0.013819 0.022038 -0.017405 0.013523 -0.026631 4C 1f-3 0.002507 -0.011126 0.011101 -0.013761 0.005559 0.001098 5C 1s -0.000461 -0.011077 -0.003465 -0.006754 -0.006700 0.002426 5C 2s -0.004275 -0.036404 -0.012352 -0.015751 -0.013728 0.005811 5C 3s 0.517950 0.323997 0.227927 0.004302 -0.189843 -0.034782 5C 4s -2.843463 -0.367248 -0.784264 0.425207 0.849208 0.050198 5C 5s -2.278392 0.181594 -0.143028 0.458593 0.411513 0.026121 5C 1pz 0.022199 0.046566 -0.017392 0.032780 -0.013041 -0.001354 5C 1px -0.017742 0.081395 0.053529 0.020265 0.004645 -0.059824 5C 1py -0.087393 -0.088653 -0.009997 -0.014867 0.072469 0.008281 5C 2pz -0.327261 -0.142882 -0.346911 -0.280384 0.064660 -0.042304 5C 2px -0.370096 -0.313594 0.944714 0.037716 -0.578854 0.541918 5C 2py 0.868949 0.222396 0.293769 0.153769 -0.171839 -0.023337 5C 3pz -0.843460 -0.550062 -0.633133 0.469418 0.095395 -0.198906 5C 3px -0.617686 -0.329540 -0.024429 0.384750 -0.577510 -0.482943 5C 3py 1.304741 0.927677 0.857289 -0.392406 0.456698 0.231396 5C 1dz2 0.094221 0.036868 0.011854 -0.036414 -0.010437 0.002373 5C 1dxz 0.053023 0.027430 0.034199 -0.042636 -0.038401 0.027108 5C 1dyz -0.077230 0.005925 -0.003112 0.069630 0.079988 -0.004701 5C 1dx2y2 0.052261 -0.001547 0.016970 0.022768 0.009507 0.009048 5C 1dxy -0.005080 0.014855 -0.003095 0.012628 0.040088 -0.026104 5C 2dz2 0.030186 0.024290 -0.136534 0.124046 0.062148 -0.094857 5C 2dxz 0.134162 -0.082058 0.219777 -0.007862 -0.261052 0.062505 5C 2dyz 0.443480 0.090384 0.354369 -0.253774 -0.365580 0.149949 5C 2dx2y2 -0.449519 0.101754 0.207798 0.194459 0.355935 0.059710 5C 2dxy 0.040901 0.007514 -0.333099 -0.041478 0.093184 -0.112317 5C 1f0 0.002639 -0.003256 0.027577 -0.011105 -0.016028 0.022855 5C 1f+1 0.000701 -0.018144 -0.025681 0.010350 0.037001 -0.003493 5C 1f-1 0.137161 0.029860 0.030325 -0.118731 -0.129057 0.021611 5C 1f+2 -0.028676 -0.016889 -0.040118 -0.024532 -0.000037 -0.021830 5C 1f-2 0.031692 0.013061 0.002320 -0.033037 -0.031871 0.027581 5C 1f+3 0.050211 0.003095 -0.019961 -0.036320 -0.049404 -0.013318 5C 1f-3 -0.063296 0.017346 -0.047197 0.016749 0.134980 -0.029956 6C 1s -0.000028 -0.008446 -0.002501 0.010277 0.007152 -0.003355 6C 2s -0.003109 -0.029650 -0.009864 0.027822 0.015231 -0.009151 6C 3s 0.525888 0.296946 0.213888 -0.130364 0.181450 0.068667 6C 4s -2.920696 -0.427681 -0.793721 -0.211336 -0.867247 -0.103835 6C 5s -2.316304 0.052531 -0.206452 -0.488197 -0.439682 0.025695 6C 1pz -0.020471 -0.034255 0.021977 0.044203 -0.011110 -0.002727 6C 1px 0.017521 -0.069658 -0.050029 0.044019 0.009201 -0.062625 6C 1py 0.086787 0.080653 0.005722 -0.044203 0.068960 0.012867 6C 2pz 0.301195 0.057639 0.304617 -0.354237 0.072020 -0.041777 6C 2px 0.432508 0.291082 -0.933404 0.093504 -0.630492 0.516045 6C 2py -0.865777 -0.169908 -0.266822 0.251224 -0.176437 -0.016208 6C 3pz 0.825471 0.666337 0.666769 0.203974 0.070402 -0.120221 6C 3px 0.637554 0.438825 0.072635 0.253169 -0.596177 -0.438464 6C 3py -1.277206 -1.011098 -0.880367 0.003079 0.493672 0.115931 6C 1dz2 0.094408 0.045796 0.015687 0.020466 0.007978 0.001540 6C 1dxz 0.055709 0.039764 0.038512 0.026602 0.037523 -0.022637 6C 1dyz -0.081451 -0.013017 -0.010499 -0.066788 -0.080009 0.003110 6C 1dx2y2 0.053204 -0.006458 0.013975 -0.024090 -0.008784 -0.010699 6C 1dxy -0.006557 0.008181 -0.004427 -0.015165 -0.041087 0.025771 6C 2dz2 0.051789 -0.009051 -0.148923 -0.093240 -0.059904 0.083285 6C 2dxz 0.100732 -0.082360 0.213454 -0.002240 0.264302 -0.067517 6C 2dyz 0.461728 0.157086 0.374913 0.163093 0.369505 -0.121392 6C 2dx2y2 -0.471770 0.042465 0.191487 -0.248686 -0.353002 -0.035318 6C 2dxy 0.006783 0.006772 -0.329596 0.072557 -0.111121 0.116574 6C 1f0 -0.004640 -0.001010 -0.028703 -0.009270 -0.017040 0.022469 6C 1f+1 -0.000681 0.021995 0.026581 0.000810 0.036354 -0.001534 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2dz2 -0.016109 -0.027360 0.040174 0.011710 -0.108061 0.072633 32O 2dxz 0.031570 -0.052565 0.018320 -0.065432 0.048526 0.057853 32O 2dyz 0.038545 -0.014725 -0.018001 0.020872 0.109994 -0.050055 32O 2dx2y2 0.025686 -0.033688 0.013913 0.074931 0.036277 0.079974 32O 2dxy 0.004327 -0.052658 0.017253 -0.078144 -0.053579 0.138175 32O 1f0 0.001298 0.002529 -0.003197 -0.003814 0.001880 0.003740 32O 1f+1 0.003272 -0.003978 0.001886 0.002955 0.001114 -0.002281 32O 1f-1 0.013623 -0.005107 -0.005936 -0.000733 0.005567 0.005805 32O 1f+2 -0.002118 0.000313 0.001786 0.003032 -0.001598 -0.001455 32O 1f-2 -0.019390 0.014953 0.001664 -0.003254 -0.004670 0.004756 32O 1f+3 0.002238 0.000399 -0.001051 0.001170 0.000417 0.001641 32O 1f-3 0.009942 -0.009318 0.000849 -0.002475 0.003258 -0.002280 33O 1s 0.001635 -0.003193 0.001560 0.005654 0.001630 -0.000337 33O 2s 0.003700 -0.008197 0.004254 0.014730 0.006174 -0.003038 33O 3s 0.016311 0.003142 -0.014563 -0.013836 -0.041147 0.047301 33O 4s -0.136378 0.266116 -0.018671 -0.363621 0.032267 -0.203455 33O 5s -1.652152 0.263708 0.006400 0.350026 0.451603 -0.270251 33O 1pz -0.015048 0.011346 -0.005423 -0.046496 0.045216 0.010023 33O 1px 0.050604 -0.056177 -0.007448 -0.023263 -0.019499 0.061544 33O 1py -0.003535 -0.087620 -0.014417 -0.062812 0.023436 0.041897 33O 2pz -0.192675 0.049094 0.012269 -0.092039 -0.039803 -0.054321 33O 2px 0.110988 -0.066674 0.016498 0.152485 0.004860 0.003732 33O 2py -0.026863 0.106545 0.003463 0.044160 -0.019639 -0.067589 33O 3pz -0.463777 0.528568 0.109898 0.160907 -0.184993 -0.439298 33O 3px 0.965050 -0.153021 -0.010866 -0.419946 0.073389 0.498457 33O 3py 0.029622 0.225099 0.049294 -0.077272 -0.120295 -0.050844 33O 1dz2 0.002503 0.001539 0.005380 0.001300 -0.006656 0.004155 33O 1dxz 0.000666 -0.003647 0.000086 0.001612 -0.000952 -0.003160 33O 1dyz 0.001242 -0.002887 0.002424 0.008123 -0.003277 0.004036 33O 1dx2y2 0.000197 0.003908 0.000997 -0.004419 -0.001607 -0.000672 33O 1dxy 0.000484 -0.000810 -0.000225 -0.000150 -0.003136 -0.002099 33O 2dz2 0.074246 0.078962 0.069475 -0.072033 -0.082476 0.090833 33O 2dxz 0.192852 -0.200332 -0.031715 0.080113 -0.051377 0.057238 33O 2dyz -0.020252 -0.111508 -0.029820 -0.023388 0.053126 0.137882 33O 2dx2y2 -0.090671 0.140911 0.044876 0.062053 -0.081878 -0.121621 33O 2dxy -0.030283 -0.108794 0.004018 0.038128 -0.026712 0.020935 33O 1f0 0.000239 -0.003913 0.001716 -0.002069 0.001268 0.005601 33O 1f+1 0.012059 0.003212 0.004807 0.001080 0.001302 0.005655 33O 1f-1 0.002579 0.004373 0.004410 0.000295 -0.007096 -0.003310 33O 1f+2 -0.004666 -0.000841 -0.000706 -0.003453 -0.002103 -0.002505 33O 1f-2 -0.000540 -0.004562 0.002013 -0.001573 0.003800 0.003445 33O 1f+3 -0.006199 -0.005172 -0.001986 -0.010757 0.005541 0.002878 33O 1f-3 -0.003300 0.002745 0.000946 0.005443 -0.000116 -0.002155 34O 1s -0.000258 0.000950 0.004155 0.000105 -0.004887 -0.001974 34O 2s 0.001106 0.003893 0.010214 0.003294 -0.013993 -0.004136 34O 3s -0.051143 -0.029840 0.000214 -0.060583 0.038059 -0.016908 34O 4s 0.176798 0.020621 -0.323588 0.220806 0.193549 0.247789 34O 5s 1.868701 0.388111 -0.203809 0.247962 -0.177355 -0.061286 34O 1pz -0.014527 0.014419 0.089051 0.025421 0.082337 -0.019155 34O 1px 0.074939 0.007394 -0.047718 0.074885 -0.017749 0.013242 34O 1py 0.017748 -0.004865 -0.030823 -0.043868 -0.047946 0.023651 34O 2pz 0.010706 -0.018692 -0.094021 -0.017476 -0.094175 0.029267 34O 2px 0.200125 0.047710 -0.116636 -0.009087 0.151262 0.102194 34O 2py -0.132380 -0.057221 0.028771 0.023915 0.011163 -0.055183 34O 3pz -0.254395 -0.264845 -0.031341 0.015151 0.098934 0.002852 34O 3px 1.297775 0.176872 -0.373406 0.276202 -0.687187 0.108740 34O 3py 0.021682 0.318889 0.278811 -0.226586 0.192014 -0.010909 34O 1dz2 0.001078 0.002514 0.000828 0.002271 0.000219 0.000548 34O 1dxz -0.002011 -0.000804 0.004356 -0.004269 -0.000389 -0.003940 34O 1dyz 0.002008 0.000639 -0.004429 0.008228 0.003147 0.002110 34O 1dx2y2 0.002723 -0.004690 -0.003226 0.005316 0.002861 -0.002503 34O 1dxy 0.000473 0.004987 -0.002859 0.007666 -0.000115 0.002954 34O 2dz2 -0.057814 0.042345 0.098072 0.014079 0.089877 -0.020362 34O 2dxz -0.103839 -0.062538 0.048797 0.016929 0.085865 -0.051728 34O 2dyz -0.042397 -0.033070 -0.142503 0.057962 -0.086673 0.079059 34O 2dx2y2 0.285018 -0.065062 -0.167612 0.154327 -0.017308 0.019328 34O 2dxy -0.047877 0.058346 0.029236 -0.060202 -0.077177 0.046396 34O 1f0 0.007348 0.003009 0.000915 0.003148 0.001353 -0.003068 34O 1f+1 -0.009023 -0.004769 -0.001715 -0.003276 -0.013133 -0.003660 34O 1f-1 -0.003675 0.001872 -0.000329 -0.004782 -0.002690 0.001266 34O 1f+2 -0.004937 -0.002441 -0.002466 0.000442 -0.001870 -0.000957 34O 1f-2 0.002097 0.001956 0.005317 0.004411 0.007268 -0.003544 34O 1f+3 -0.000643 -0.002748 0.005234 -0.000340 0.002266 -0.004329 34O 1f-3 0.007591 0.005055 -0.001534 -0.001705 -0.004519 0.005627 35O 1s 0.002206 0.001746 -0.000817 0.006161 0.001175 -0.003024 35O 2s 0.005593 0.001335 -0.002815 0.017712 0.005930 -0.004749 35O 3s 0.007712 0.067233 0.022283 -0.050239 -0.063104 -0.066300 35O 4s -0.171515 -0.391792 -0.062483 -0.241862 0.123938 0.579988 35O 5s -1.579173 -0.964658 -0.317901 0.232501 0.888236 -0.035177 35O 1pz -0.004733 0.051648 -0.012600 -0.104423 0.062494 0.034626 35O 1px -0.019502 -0.103421 -0.001276 0.057882 0.054353 0.026001 35O 1py 0.012895 0.027974 0.002627 -0.032185 0.032469 0.027153 35O 2pz -0.080489 -0.087317 -0.028002 0.084608 -0.010034 0.019282 35O 2px -0.237446 -0.143399 -0.081825 -0.205628 0.033650 0.209260 35O 2py -0.121588 -0.148861 -0.023101 -0.010049 0.011732 0.104157 35O 3pz 0.176459 0.261544 0.183544 -0.148335 0.147746 0.061051 35O 3px -0.968775 -0.844679 -0.179056 0.416328 0.671240 0.056809 35O 3py -0.241507 0.013872 0.036389 0.053544 0.110248 0.029137 35O 1dz2 0.000945 0.003140 -0.004445 0.001564 -0.003262 -0.001544 35O 1dxz 0.001630 0.004169 -0.002119 -0.000853 -0.003998 -0.003984 35O 1dyz -0.000563 0.004326 -0.002053 0.002710 -0.007345 -0.008156 35O 1dx2y2 0.002451 -0.001166 0.001978 -0.001060 0.001081 0.002464 35O 1dxy 0.003103 0.004522 0.000366 0.000630 -0.002840 -0.005823 35O 2dz2 0.115559 0.155678 -0.037708 0.010145 -0.106193 -0.093250 35O 2dxz 0.048636 0.074556 -0.007280 -0.118716 0.095553 0.037771 35O 2dyz -0.048628 0.036284 -0.009942 -0.103150 0.041083 -0.067421 35O 2dx2y2 -0.119266 -0.192783 -0.039399 0.068464 0.081627 0.028989 35O 2dxy -0.006823 0.005079 0.035111 0.014660 0.035939 -0.007816 35O 1f0 0.008064 0.003654 -0.000908 -0.002605 -0.000174 -0.003328 35O 1f+1 0.003418 0.003457 0.000399 -0.002000 0.000270 -0.004093 35O 1f-1 0.001196 0.002910 -0.001427 -0.003513 -0.000603 0.000880 35O 1f+2 -0.002934 0.000245 -0.000541 -0.004324 0.001559 0.002050 35O 1f-2 -0.001584 0.000079 -0.003146 0.006805 -0.005167 0.000759 35O 1f+3 0.010070 0.003818 0.003323 0.004022 -0.003134 -0.001036 35O 1f-3 0.009291 0.008236 0.002875 0.009824 -0.003460 -0.012150 408 409 410 411 412 413 2.42545 2.44051 2.46308 2.46932 2.48493 2.51161 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000459 -0.000359 0.006838 -0.005685 -0.012264 -0.002658 0Cu 2s -0.000353 -0.000057 -0.003205 0.000828 0.009848 0.001491 0Cu 3s 0.005640 -0.004973 0.087642 -0.075957 -0.150498 -0.033711 0Cu 4s -0.003753 0.007151 -0.071163 0.079134 0.067915 0.022221 0Cu 5s -0.074698 -0.039125 -0.527375 -0.326562 0.720371 -0.044766 0Cu 6s 0.078866 -0.013017 0.091929 -0.010067 0.051776 -0.163367 0Cu 1pz -0.037033 0.003841 0.009336 -0.012992 0.023996 0.014077 0Cu 1px -0.015163 0.003331 -0.030054 0.016406 -0.017161 -0.012974 0Cu 1py -0.008316 -0.006865 0.007142 -0.013262 0.004373 0.085784 0Cu 2pz 0.136529 -0.012333 -0.035495 0.048726 -0.090274 -0.052508 0Cu 2px 0.056479 -0.011751 0.113823 -0.061540 0.062701 0.049843 0Cu 2py 0.030622 0.025280 -0.029420 0.048660 -0.015459 -0.327602 0Cu 3pz -0.175471 -0.002319 0.056268 -0.070024 0.130877 0.070040 0Cu 3px -0.078691 0.010048 -0.176185 0.090066 -0.074657 -0.081664 0Cu 3py -0.039539 -0.031164 0.064154 -0.056612 0.013228 0.515635 0Cu 1dz2 -0.011433 0.018822 -0.019293 0.037689 -0.011349 0.003470 0Cu 1dxz 0.013669 -0.024678 -0.021135 0.027252 -0.013450 -0.004822 0Cu 1dyz 0.034797 0.034842 -0.005566 -0.013368 -0.006270 -0.011934 0Cu 1dx2y2 0.005740 -0.013237 0.002579 -0.012625 0.011722 -0.003617 0Cu 1dxy 0.012265 0.007342 -0.015850 -0.012835 0.015234 0.034027 0Cu 2dz2 0.001445 0.007485 0.020926 -0.024869 -0.003256 -0.007821 0Cu 2dxz -0.008847 0.012556 0.017639 -0.012438 -0.004184 0.005847 0Cu 2dyz -0.030230 0.031652 0.012031 -0.003079 0.001334 0.008098 0Cu 2dx2y2 -0.008720 0.015606 -0.004388 -0.004087 0.012722 0.005282 0Cu 2dxy -0.013853 0.012240 0.008207 -0.001392 -0.001272 -0.012470 0Cu 3dz2 0.086219 -0.178114 -0.017100 -0.052451 0.098570 0.025530 0Cu 3dxz -0.042312 0.060504 0.012359 -0.063136 0.114509 -0.015621 0Cu 3dyz 0.085566 -0.432499 -0.040338 0.080050 0.037143 0.005426 0Cu 3dx2y2 0.031263 -0.038985 0.005707 0.083050 -0.166982 -0.013418 0Cu 3dxy 0.045745 -0.132983 0.027927 0.073002 -0.081685 -0.107934 0Cu 4pz -0.015171 0.232020 -0.110564 0.002956 -0.070588 0.100426 0Cu 4px 0.079943 0.067940 0.427515 -0.047356 -0.027694 0.162515 0Cu 4py 0.019262 -0.064850 -0.104332 -0.053369 -0.024516 -0.437684 0Cu 4dz2 -0.041481 -0.176738 -0.252883 0.319469 0.104317 0.025116 0Cu 4dxz -0.162024 0.032305 -0.298550 0.207559 0.125564 0.180393 0Cu 4dyz -0.291372 -0.072041 -0.363287 0.500060 -0.105159 0.167464 0Cu 4dx2y2 0.019189 -0.044698 0.617419 -0.480870 -0.271660 -0.171121 0Cu 4dxy -0.101618 -0.135874 0.345650 -0.326872 -0.067534 -0.257023 0Cu 1f0 -0.001022 0.001198 0.002086 0.001634 -0.001235 -0.000472 0Cu 1f+1 0.001242 -0.002391 0.000048 0.000468 -0.000333 -0.000987 0Cu 1f-1 0.003520 -0.002389 0.002282 0.001540 -0.001983 0.002371 0Cu 1f+2 -0.003931 0.003947 -0.000463 0.001109 -0.000868 -0.000121 0Cu 1f-2 0.001997 -0.002291 0.003013 0.001365 -0.001442 0.002814 0Cu 1f+3 0.001487 -0.001617 -0.001884 -0.000404 0.000507 -0.001793 0Cu 1f-3 -0.000747 0.001971 0.001280 -0.000219 -0.000781 0.003473 1Cu 1s 0.000626 0.000160 0.006815 0.005290 -0.011913 0.003427 1Cu 2s -0.000458 0.000161 -0.003186 -0.000557 0.009452 -0.002105 1Cu 3s 0.007735 0.002438 0.087356 0.071040 -0.146374 0.043151 1Cu 4s -0.005616 -0.005254 -0.071025 -0.076284 0.066912 -0.026502 1Cu 5s -0.073096 0.046473 -0.529166 0.349304 0.697020 -0.014399 1Cu 6s 0.095429 0.022221 0.096764 0.013469 0.073167 0.174308 1Cu 1pz 0.038375 0.001442 -0.009518 -0.012272 -0.022307 0.006165 1Cu 1px 0.015479 0.002804 0.030548 0.017072 0.016239 -0.014239 1Cu 1py 0.006781 -0.006011 -0.008522 -0.013195 0.000642 0.084572 1Cu 2pz -0.141352 -0.003379 0.036292 0.045986 0.083876 -0.022645 1Cu 2px -0.057673 -0.009795 -0.115661 -0.064022 -0.059243 0.054546 1Cu 2py -0.024509 0.022033 0.034631 0.048454 -0.003593 -0.323464 1Cu 3pz 0.180362 -0.014803 -0.058556 -0.065724 -0.121179 0.025723 1Cu 3px 0.080610 0.007430 0.178667 0.093426 0.069707 -0.087894 1Cu 3py 0.027463 -0.026145 -0.071807 -0.056712 0.015878 0.513256 1Cu 1dz2 -0.011627 -0.018116 -0.019915 -0.037882 -0.007923 -0.002535 1Cu 1dxz 0.013687 0.023804 -0.019967 -0.027298 -0.012328 0.004986 1Cu 1dyz 0.033045 -0.036631 -0.006151 0.012118 -0.005300 0.011169 1Cu 1dx2y2 0.004694 0.012631 0.003094 0.012928 0.010668 0.002098 1Cu 1dxy 0.014981 -0.007389 -0.015195 0.012631 0.012384 -0.034004 1Cu 2dz2 0.002086 -0.007297 0.021368 0.025009 -0.003990 0.008097 1Cu 2dxz -0.008590 -0.011926 0.016843 0.012099 -0.003864 -0.004752 1Cu 2dyz -0.030098 -0.029503 0.012344 0.004401 0.002004 -0.007017 1Cu 2dx2y2 -0.009180 -0.014889 -0.004716 0.004439 0.011588 -0.005773 1Cu 2dxy -0.016240 -0.011672 0.008129 0.002010 -0.000339 0.012042 1Cu 3dz2 0.084876 0.170148 -0.015280 0.053121 0.084706 -0.034533 1Cu 3dxz -0.044217 -0.059247 0.010553 0.065629 0.107576 0.007981 1Cu 3dyz 0.095675 0.420328 -0.036573 -0.080686 0.026871 -0.009264 1Cu 3dx2y2 0.041325 0.037688 0.005463 -0.087022 -0.155073 0.026282 1Cu 3dxy 0.046316 0.126807 0.025852 -0.075754 -0.072566 0.112385 1Cu 4pz 0.041150 0.238529 0.123964 -0.007963 0.062443 0.160752 1Cu 4px -0.087345 0.068667 -0.427194 -0.045329 0.027677 0.159468 1Cu 4py 0.019493 -0.065293 0.105656 -0.054485 0.002091 -0.428569 1Cu 4dz2 -0.020224 0.202848 -0.265973 -0.321214 0.125074 -0.033044 1Cu 4dxz -0.175588 -0.031830 -0.299451 -0.200823 0.131179 -0.201500 1Cu 4dyz -0.295357 0.117777 -0.406609 -0.516364 -0.085828 -0.175113 1Cu 4dx2y2 0.009953 0.047994 0.607994 0.461659 -0.282316 0.195818 1Cu 4dxy -0.120105 0.149333 0.329564 0.312774 -0.065442 0.266337 1Cu 1f0 0.000770 0.001063 -0.002054 0.001638 0.001125 -0.000185 1Cu 1f+1 -0.001421 -0.002261 -0.000146 0.000451 0.000430 -0.000831 1Cu 1f-1 -0.003947 -0.002387 -0.002410 0.001500 0.002057 0.003118 1Cu 1f+2 0.004026 0.003709 0.000625 0.001123 0.000756 -0.000358 1Cu 1f-2 -0.002437 -0.002006 -0.003133 0.001289 0.001654 0.003247 1Cu 1f+3 -0.001264 -0.001564 0.001830 -0.000380 -0.000520 -0.001894 1Cu 1f-3 0.000526 0.001834 -0.001256 -0.000192 0.000953 0.003617 2C 1s 0.001849 0.000142 0.002340 -0.001132 -0.001087 -0.000460 2C 2s 0.007105 -0.000860 0.006681 -0.003718 -0.003785 -0.000112 2C 3s -0.030471 0.000898 -0.103686 0.020780 0.012236 0.104636 2C 4s -0.217902 -0.056204 0.281758 0.091324 0.367212 -0.654085 2C 5s 0.947738 0.000233 -0.245621 0.484615 1.025407 -0.514960 2C 1pz -0.029166 -0.006415 -0.040792 -0.008061 0.035281 0.056300 2C 1px 0.095985 -0.091898 0.010632 0.026606 -0.011312 0.040050 2C 1py -0.014502 -0.022398 -0.023696 0.017112 0.005099 0.014491 2C 2pz -0.199381 0.204116 0.158632 0.014322 -0.179906 0.048061 2C 2px -0.053132 -0.162004 -0.174648 -0.117873 -0.270932 0.231255 2C 2py -0.011721 -0.339442 -0.078908 0.279087 1.202526 -1.064835 2C 3pz 0.266693 -0.013677 -0.089471 0.078200 0.313093 -0.168494 2C 3px 0.192202 -0.182562 -0.088128 0.127374 0.140861 -0.074615 2C 3py 0.082489 -0.012084 -0.010962 0.075952 0.049670 0.065635 2C 1dz2 -0.046485 0.067971 0.031173 -0.034750 -0.117813 0.070192 2C 1dxz -0.009171 -0.000597 0.007010 -0.018689 -0.114806 0.082559 2C 1dyz 0.023721 -0.022920 0.009446 0.024633 0.093443 -0.103756 2C 1dx2y2 -0.013276 0.009256 0.002904 0.004280 -0.021047 0.027357 2C 1dxy -0.022291 -0.031994 -0.015907 0.009646 0.036000 -0.036381 2C 2dz2 -0.105289 0.082721 -0.029970 0.192694 0.346319 -0.366067 2C 2dxz 0.193294 -0.361410 -0.128942 0.071345 0.690078 -0.532562 2C 2dyz 0.009983 -0.105686 0.021591 -0.089638 -0.295426 0.298859 2C 2dx2y2 0.191432 -0.152197 -0.037971 -0.068026 -0.297760 0.127052 2C 2dxy -0.151719 0.417480 0.042118 -0.117891 -0.310642 0.206486 2C 1f0 0.039261 -0.027257 -0.000473 -0.003826 -0.047867 0.028527 2C 1f+1 -0.031941 0.035813 0.000946 -0.025279 -0.048987 0.040026 2C 1f-1 -0.066170 0.045975 0.013307 0.011817 0.029475 -0.043651 2C 1f+2 -0.073102 0.061390 0.007775 -0.012450 -0.034033 0.009282 2C 1f-2 0.003861 -0.027403 0.002499 -0.007386 0.009369 -0.035466 2C 1f+3 0.037161 -0.070603 -0.001091 -0.000680 0.017375 0.004345 2C 1f-3 0.056933 -0.024657 -0.008616 -0.000065 -0.007246 0.007156 3C 1s -0.001424 0.000550 0.001185 0.000674 -0.001268 0.004506 3C 2s -0.005691 0.000823 0.004326 0.002106 -0.004722 0.012553 3C 3s 0.010999 -0.040392 -0.019288 -0.043631 0.023400 -0.463009 3C 4s 0.246451 0.099969 -0.154503 0.099615 0.331083 2.163473 3C 5s -0.941388 0.244827 -0.310717 -0.669596 0.924060 0.199673 3C 1pz 0.015455 -0.043179 -0.018454 -0.002663 -0.004500 -0.064381 3C 1px 0.038655 0.070077 -0.025073 -0.032905 0.031874 -0.026189 3C 1py 0.016803 0.051297 -0.005392 0.009534 -0.025857 0.186847 3C 2pz -0.045990 -0.347282 -0.225818 -0.217354 1.198033 1.432299 3C 2px 0.117989 0.185655 0.092067 -0.127084 0.133130 0.620794 3C 2py -0.215375 -0.168056 0.119811 -0.116710 0.213915 -0.506721 3C 3pz -0.075006 -0.019408 -0.080840 -0.074371 0.034639 -0.064020 3C 3px -0.004247 0.173339 -0.070868 -0.052331 -0.031873 -0.066083 3C 3py 0.335391 -0.011836 0.043275 0.145573 -0.321415 -0.244188 3C 1dz2 -0.043854 -0.040509 -0.009943 -0.001121 0.078344 0.044394 3C 1dxz -0.013400 0.009015 0.024748 -0.005768 -0.004596 0.033397 3C 1dyz 0.021593 0.046762 0.016786 0.010666 -0.111057 -0.141022 3C 1dx2y2 -0.030266 -0.031397 0.000410 -0.048645 0.129749 0.083221 3C 1dxy -0.014675 -0.033490 -0.014689 0.003435 0.001144 -0.047687 3C 2dz2 0.133333 0.225142 0.094984 -0.108899 -0.002322 -0.196721 3C 2dxz -0.059572 -0.362837 -0.032545 0.061669 0.332767 0.086870 3C 2dyz -0.107029 -0.081001 -0.055857 -0.118468 0.380290 0.235505 3C 2dx2y2 0.034010 0.140323 0.076040 0.217984 -0.744397 -0.813044 3C 2dxy -0.111391 -0.345536 0.098681 0.070775 0.160313 0.039565 3C 1f0 -0.057130 -0.059359 0.022390 0.026456 -0.018009 -0.076325 3C 1f+1 -0.029675 0.035412 0.009589 0.010912 -0.001560 -0.004908 3C 1f-1 0.043789 0.060565 -0.010769 -0.005567 -0.057315 -0.003168 3C 1f+2 -0.018040 0.009101 0.015902 -0.006328 -0.026340 -0.088291 3C 1f-2 0.009072 -0.026257 -0.002342 0.003899 -0.014492 -0.000065 3C 1f+3 -0.027623 -0.062787 0.009843 0.018426 0.002186 0.011490 3C 1f-3 0.004571 -0.001799 -0.007065 -0.023877 0.045518 0.065709 4C 1s 0.010967 0.001494 -0.004760 0.003154 0.004738 -0.011654 4C 2s 0.037453 0.002507 -0.018109 0.010232 0.017655 -0.034301 4C 3s -0.197596 -0.029840 0.109178 -0.140493 -0.304456 0.353727 4C 4s -0.428663 0.253927 0.392285 0.273156 0.712108 -0.543636 4C 5s -1.054859 -0.086440 1.292572 -0.155450 -0.613740 0.801449 4C 1pz -0.071776 0.040833 0.050326 -0.037081 -0.138917 0.128682 4C 1px 0.045250 -0.020978 0.009743 -0.047395 -0.004038 -0.005399 4C 1py -0.021647 -0.001232 0.021885 -0.026309 -0.025925 0.089162 4C 2pz -0.019171 -0.247935 0.182385 0.279474 0.699362 -0.703408 4C 2px -0.789971 0.557527 -0.105112 -0.167134 -0.005189 -0.024022 4C 2py -0.304555 0.139148 0.092785 0.082029 0.302198 -0.526810 4C 3pz 0.746828 -0.322194 0.324558 0.421745 0.541623 0.045550 4C 3px -0.017870 0.375962 0.163070 -0.499162 -0.037054 0.016313 4C 3py 0.503669 -0.215305 0.191999 0.130762 0.805330 -0.339320 4C 1dz2 0.008103 -0.019652 0.011492 0.000771 0.052919 -0.063889 4C 1dxz -0.017876 0.015890 0.022611 0.029769 -0.002455 -0.010801 4C 1dyz -0.010312 0.012715 0.016439 0.007635 0.003418 -0.032853 4C 1dx2y2 0.053342 -0.016285 -0.013550 0.025878 0.034019 -0.007550 4C 1dxy 0.014425 -0.007178 -0.005843 -0.004228 0.031925 -0.021373 4C 2dz2 0.331889 0.008634 0.098425 -0.014955 -0.493121 0.258261 4C 2dxz -0.002099 0.194368 -0.203304 -0.270625 -0.315771 0.140706 4C 2dyz 0.223069 0.005335 0.031373 -0.059329 -0.056250 0.050579 4C 2dx2y2 -0.341326 0.069125 -0.010228 0.115376 0.344985 -0.144248 4C 2dxy -0.228602 -0.077645 -0.092668 -0.027850 0.238878 -0.130058 4C 1f0 -0.038175 0.081452 0.018729 -0.026191 -0.124703 0.078233 4C 1f+1 0.036942 -0.009566 -0.001755 -0.009792 -0.071937 0.032684 4C 1f-1 0.000106 0.010269 0.000125 -0.007526 -0.023404 0.042326 4C 1f+2 -0.028328 0.023125 0.009695 -0.015776 -0.098027 0.066181 4C 1f-2 0.016441 -0.034865 -0.018611 -0.008809 -0.007899 0.032545 4C 1f+3 0.038402 -0.050783 -0.002121 0.002464 -0.009323 -0.000773 4C 1f-3 0.032993 -0.022606 -0.009238 0.022833 0.057415 -0.031339 5C 1s -0.011291 -0.000362 0.000052 -0.002460 0.005301 0.011454 5C 2s -0.039188 -0.002746 -0.000053 -0.008871 0.019201 0.028972 5C 3s 0.220235 0.083089 0.084704 0.171596 -0.294347 -0.002371 5C 4s 0.438737 -0.116467 -0.469878 -0.603614 0.574732 -0.814652 5C 5s 1.103256 0.045352 -0.037047 -0.039162 -0.922856 -0.237399 5C 1pz 0.027103 0.011014 0.036515 0.035782 -0.016425 -0.065388 5C 1px 0.042819 0.044566 -0.030202 -0.055073 -0.045729 -0.093445 5C 1py -0.060347 -0.037476 -0.024786 -0.029553 0.127232 0.141611 5C 2pz 0.195179 0.166912 -0.324635 -0.225980 0.255865 0.627054 5C 2px -0.103679 -0.641482 0.274798 0.418395 0.175748 0.699736 5C 2py -0.293553 -0.044579 0.305016 0.196215 -0.609984 -1.100730 5C 3pz -0.452204 0.161391 -0.047314 -0.288343 0.559311 0.433438 5C 3px -0.323980 -0.348099 -0.040463 -0.313409 0.395920 0.317922 5C 3py 0.660709 -0.275574 0.167352 0.454047 -0.197228 -0.480161 5C 1dz2 0.046064 0.003281 0.002331 0.000485 -0.048958 -0.074856 5C 1dxz 0.032736 0.005599 -0.010375 0.014440 -0.030630 -0.000773 5C 1dyz -0.002919 -0.012885 -0.000262 0.000283 -0.015413 -0.099549 5C 1dx2y2 -0.024583 -0.003260 0.010387 -0.007936 -0.017273 -0.053736 5C 1dxy -0.010677 0.013890 0.001697 -0.003763 -0.022793 -0.055019 5C 2dz2 -0.113958 -0.036893 0.034032 0.042452 0.086964 0.080245 5C 2dxz -0.200347 0.097595 0.238860 0.105061 -0.394956 -0.228702 5C 2dyz 0.100342 0.027898 -0.026191 0.106356 -0.161314 0.281121 5C 2dx2y2 0.293130 -0.163423 -0.126527 -0.075021 0.458109 0.256976 5C 2dxy 0.268140 0.132985 -0.232678 -0.250991 0.416963 0.303322 5C 1f0 -0.012006 -0.028017 -0.000998 0.001089 0.036816 0.083065 5C 1f+1 -0.017560 -0.014335 0.011526 -0.026926 0.074007 0.105242 5C 1f-1 0.045931 0.065777 -0.001795 0.018840 -0.140025 -0.092501 5C 1f+2 0.010027 0.047846 -0.003881 -0.017981 -0.015807 0.026300 5C 1f-2 0.026491 -0.008970 -0.007321 0.016971 -0.031491 -0.050275 5C 1f+3 0.003742 0.055276 0.011982 -0.012092 -0.034432 0.018426 5C 1f-3 0.026560 -0.004168 0.006138 -0.020814 0.071834 0.011195 6C 1s -0.010688 0.001042 0.000341 0.002803 0.004555 -0.011543 6C 2s -0.037712 0.005118 0.000872 0.010129 0.017135 -0.029516 6C 3s 0.218063 -0.111445 0.071366 -0.179639 -0.282117 0.019658 6C 4s 0.424883 0.168853 -0.438101 0.577939 0.573231 0.758563 6C 5s 1.078996 -0.045386 -0.052669 -0.051008 -0.895766 0.255778 6C 1pz -0.026509 0.015436 -0.034729 0.036415 0.012967 -0.065446 6C 1px -0.039804 0.048382 0.031089 -0.052270 0.042330 -0.096467 6C 1py 0.060740 -0.046478 0.020988 -0.034158 -0.120610 0.147368 6C 2pz -0.199860 0.147567 0.304050 -0.220038 -0.224931 0.634010 6C 2px 0.066916 -0.656050 -0.248078 0.408756 -0.164051 0.730381 6C 2py 0.296152 -0.014239 -0.281763 0.194781 0.560905 -1.125271 6C 3pz 0.470959 0.115605 0.032485 -0.289284 -0.544423 0.481463 6C 3px 0.328547 -0.382390 0.063008 -0.308542 -0.361255 0.302002 6C 3py -0.651252 -0.212299 -0.158419 0.432577 0.168379 -0.502002 6C 1dz2 0.046831 -0.007314 0.001343 -0.002952 -0.047268 0.078903 6C 1dxz 0.035022 -0.008429 -0.010280 -0.015845 -0.030119 -0.000590 6C 1dyz -0.006462 0.013878 0.000059 0.000150 -0.010958 0.098963 6C 1dx2y2 -0.025282 0.002788 0.010564 0.008371 -0.015258 0.053047 6C 1dxy -0.013427 -0.013827 0.000355 0.003935 -0.019045 0.053373 6C 2dz2 -0.119375 0.036918 0.037486 -0.039517 0.073912 -0.061662 6C 2dxz -0.195351 -0.101662 0.224751 -0.104609 -0.370671 0.230110 6C 2dyz 0.121441 -0.041439 -0.035623 -0.105669 -0.158210 -0.289929 6C 2dx2y2 0.280363 0.168778 -0.127020 0.084156 0.460215 -0.308569 6C 2dxy 0.258340 -0.131940 -0.215032 0.250854 0.381446 -0.288269 6C 1f0 0.009372 -0.028719 0.000327 0.000462 -0.033358 0.084033 6C 1f+1 0.017641 -0.015214 -0.013219 -0.029756 -0.069390 0.109363 6C 1f-1 -0.052197 0.071502 0.004232 0.023239 0.136521 -0.097780 6C 1f+2 -0.008839 0.047913 0.003755 -0.017629 0.017171 0.027743 6C 1f-2 -0.028903 -0.007244 0.007056 0.018806 0.031115 -0.053406 6C 1f+3 -0.004685 0.057819 -0.011504 -0.011349 0.036837 0.018152 6C 1f-3 -0.021527 -0.003568 -0.008218 -0.022968 -0.070268 0.018430 7C 1s 0.010853 -0.002008 -0.005018 -0.003188 0.005548 0.011321 7C 2s 0.037368 -0.004480 -0.018695 -0.010383 0.019835 0.032825 7C 3s -0.188370 0.065232 0.109535 0.134033 -0.316921 -0.326182 7C 4s -0.529882 -0.354672 0.398294 -0.236213 0.709704 0.478431 7C 5s -1.045278 0.064900 1.316507 0.193093 -0.654816 -0.748963 7C 1pz 0.079192 0.034291 -0.050222 -0.032647 0.146039 0.123276 7C 1px -0.041783 -0.021684 -0.007492 -0.043505 0.003894 -0.014950 7C 1py 0.026972 -0.005049 -0.021546 -0.024532 0.030334 0.084627 7C 2pz 0.025947 -0.223496 -0.165273 0.236400 -0.753108 -0.688477 7C 2px 0.778286 0.560347 0.065603 -0.192257 0.013166 0.003168 7C 2py 0.307180 0.158174 -0.096130 0.052007 -0.331967 -0.505743 7C 3pz -0.702106 -0.239358 -0.317559 0.397877 -0.576672 0.048605 7C 3px 0.053395 0.397921 -0.186891 -0.512206 0.081666 0.064219 7C 3py -0.466323 -0.150785 -0.206188 0.096155 -0.815141 -0.284015 7C 1dz2 0.008311 0.019122 0.010233 0.000981 0.057298 0.064663 7C 1dxz -0.019555 -0.016196 0.021866 -0.028291 -0.001239 0.008070 7C 1dyz -0.011520 -0.010156 0.013940 -0.006488 0.008435 0.033799 7C 1dx2y2 0.053517 0.011439 -0.011869 -0.025434 0.032971 -0.000358 7C 1dxy 0.015375 0.007086 -0.006464 0.004302 0.034878 0.024585 7C 2dz2 0.316017 -0.014729 0.095200 -0.004945 -0.523109 -0.278465 7C 2dxz 0.015837 -0.179204 -0.203353 0.238767 -0.303621 -0.062626 7C 2dyz 0.216873 -0.027659 0.034906 0.051473 -0.078327 -0.059359 7C 2dx2y2 -0.346266 -0.082017 -0.006688 -0.092690 0.342215 0.118563 7C 2dxy -0.206296 0.078690 -0.083517 0.024231 0.277649 0.175421 7C 1f0 0.042483 0.077431 -0.015608 -0.021663 0.122242 0.065586 7C 1f+1 -0.034831 -0.010909 0.003780 -0.007809 0.072848 0.030048 7C 1f-1 0.001538 0.010601 -0.000890 -0.007058 0.027006 0.044310 7C 1f+2 0.030217 0.021662 -0.007179 -0.014174 0.101974 0.064224 7C 1f-2 -0.018357 -0.036542 0.019143 -0.007627 0.009969 0.029766 7C 1f+3 -0.038294 -0.048772 0.001977 0.003113 0.010238 -0.000693 7C 1f-3 -0.034887 -0.023281 0.008464 0.020658 -0.058939 -0.025260 8C 1s -0.001188 -0.000571 0.001146 -0.000781 -0.001469 -0.004446 8C 2s -0.005190 -0.000746 0.004194 -0.002410 -0.005193 -0.012388 8C 3s -0.001833 0.039072 -0.018597 0.047860 0.039662 0.459559 8C 4s 0.288726 -0.091896 -0.149659 -0.105870 0.254488 -2.169513 8C 5s -0.918383 -0.186346 -0.295051 0.689687 0.884504 -0.232090 8C 1pz -0.014033 -0.042279 0.019003 -0.003439 -0.000017 -0.061379 8C 1px -0.030968 0.071367 0.023205 -0.033255 -0.029414 -0.027292 8C 1py -0.025086 0.052881 0.005015 0.011732 0.033745 0.183647 8C 2pz 0.060796 -0.378011 0.205907 -0.249025 -1.145253 1.485671 8C 2px -0.118457 0.189709 -0.094702 -0.133342 -0.118639 0.675744 8C 2py 0.250063 -0.172224 -0.123503 -0.131851 -0.236156 -0.475464 8C 3pz 0.068463 -0.024712 0.082711 -0.072392 -0.027268 -0.073425 8C 3px 0.008215 0.173617 0.064724 -0.053061 0.024134 -0.047863 8C 3py -0.334950 0.006983 -0.039907 0.154725 0.307403 -0.259401 8C 1dz2 -0.047596 0.044882 -0.008047 0.004222 0.076166 -0.045128 8C 1dxz -0.012403 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0.076666 34O 2pz -0.011832 0.049440 0.007543 -0.024260 0.103417 0.028024 34O 2px -0.043314 -0.161515 0.010212 0.039881 -0.157095 0.034600 34O 2py 0.010517 0.035068 0.042900 0.005302 0.106671 -0.189775 34O 3pz -0.236981 -0.215394 -0.013648 0.009582 0.095046 -0.147989 34O 3px -0.296809 -0.247062 0.011625 0.118968 0.169566 0.361834 34O 3py 0.386728 0.217871 -0.137446 -0.012514 -0.055806 0.212357 34O 1dz2 0.006478 -0.000228 0.001063 0.001037 -0.003424 -0.000818 34O 1dxz -0.000976 0.005252 0.002793 0.000308 0.003444 0.000331 34O 1dyz 0.000097 -0.003078 -0.000061 0.001151 0.000036 -0.004803 34O 1dx2y2 -0.002196 -0.001028 0.003090 0.002007 0.002967 -0.012106 34O 1dxy 0.007624 -0.004414 -0.001731 0.001915 -0.000768 -0.002850 34O 2dz2 0.128802 -0.017611 0.014467 0.018399 -0.089872 0.040714 34O 2dxz -0.035811 -0.029312 0.077872 -0.000871 -0.087029 -0.018420 34O 2dyz -0.052195 -0.065186 -0.013689 0.048308 0.089666 0.001922 34O 2dx2y2 -0.096317 -0.101580 -0.010581 0.053444 0.055396 -0.045076 34O 2dxy 0.153447 -0.012033 -0.078550 0.090972 0.150758 0.042292 34O 1f0 0.003601 0.000017 0.000834 0.000461 0.001517 -0.002745 34O 1f+1 -0.003126 0.010459 0.002851 -0.000338 0.014648 -0.009098 34O 1f-1 -0.002037 0.000491 -0.000678 -0.000074 0.000883 0.001204 34O 1f+2 0.000233 0.000649 0.002682 0.001566 0.000072 -0.000000 34O 1f-2 0.003767 -0.001159 0.000550 -0.001655 -0.003620 -0.006464 34O 1f+3 -0.004123 0.003153 -0.000418 -0.003967 -0.002613 0.008806 34O 1f-3 0.003102 -0.004888 0.001934 0.003726 -0.001607 0.002304 35O 1s -0.005370 -0.003203 0.001363 0.000966 0.005175 0.001880 35O 2s -0.014946 -0.008840 0.005542 0.003657 0.014819 0.005829 35O 3s 0.027850 0.016198 -0.054307 -0.027746 -0.040745 -0.010397 35O 4s 0.261766 0.184579 0.246145 0.069943 -0.250418 -0.239930 35O 5s 1.016039 0.052133 -0.502763 -0.087394 -0.684879 0.115425 35O 1pz -0.037923 -0.028760 0.020079 0.031353 -0.009964 0.046041 35O 1px 0.011937 -0.011299 0.002898 -0.018502 0.012875 0.000857 35O 1py -0.024239 0.034378 -0.007377 0.044306 -0.023071 0.041182 35O 2pz 0.078787 0.031956 -0.034987 0.009155 -0.060382 -0.101752 35O 2px 0.182201 0.071008 0.057822 0.040823 -0.222642 -0.130659 35O 2py 0.140940 0.016893 0.032037 -0.045664 -0.107505 -0.135857 35O 3pz 0.404526 0.347465 -0.086315 -0.138457 0.114439 0.037022 35O 3px 0.600800 0.347309 -0.426196 -0.319961 -0.076786 -0.154941 35O 3py 0.516605 0.533705 -0.154133 -0.106351 0.326982 0.266948 35O 1dz2 -0.003147 -0.001788 0.001932 0.003231 0.000781 -0.001674 35O 1dxz -0.002102 -0.003915 0.001506 0.001834 0.001480 0.002677 35O 1dyz -0.007435 -0.004953 0.001668 -0.001375 -0.003667 -0.009342 35O 1dx2y2 0.007642 0.004611 -0.003527 0.000371 0.002503 0.003849 35O 1dxy 0.000440 -0.002019 -0.001746 -0.002553 0.005431 -0.000577 35O 2dz2 -0.126975 -0.095980 0.040117 0.072772 0.057462 0.037138 35O 2dxz 0.139919 -0.022755 -0.007280 0.037004 -0.057998 0.081133 35O 2dyz -0.055992 -0.134978 -0.008663 0.004278 -0.141897 -0.050716 35O 2dx2y2 0.113806 0.029127 -0.089427 -0.044479 0.035222 -0.025025 35O 2dxy 0.191285 0.089830 -0.068479 -0.058946 0.084709 0.095896 35O 1f0 -0.000280 -0.002139 0.002304 -0.001416 0.001051 0.003374 35O 1f+1 -0.002639 -0.005547 -0.001404 0.000461 -0.004363 -0.000897 35O 1f-1 -0.001023 -0.001532 0.000093 0.003205 -0.000411 -0.002042 35O 1f+2 -0.001683 -0.000809 -0.001853 0.003761 -0.004015 0.001000 35O 1f-2 0.002959 0.002082 -0.001718 0.002004 0.003259 -0.004214 35O 1f+3 0.001070 -0.001332 -0.001810 -0.002328 0.000025 -0.002265 35O 1f-3 -0.003703 -0.001840 -0.002529 -0.003864 0.012315 0.007963 414 415 416 417 418 419 2.52450 2.52513 2.52817 2.53120 2.55318 2.56997 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000258 0.001379 -0.001157 0.003054 -0.006294 0.006021 0Cu 2s -0.000139 -0.001042 0.001432 -0.002266 0.004496 -0.004668 0Cu 3s -0.003740 0.017037 -0.013324 0.037790 -0.078081 0.074119 0Cu 4s 0.005601 -0.008352 0.003028 -0.019935 0.051680 -0.044760 0Cu 5s -0.035460 -0.100147 -0.060410 -0.221486 0.258471 -0.091092 0Cu 6s 0.062430 0.028264 0.008318 0.072627 -0.418299 0.225791 0Cu 1pz 0.081454 0.052567 -0.001510 0.069678 -0.027137 -0.008747 0Cu 1px 0.030725 0.013908 0.032680 0.005164 0.098587 0.031941 0Cu 1py -0.013906 0.001409 -0.094499 0.011371 0.013722 -0.002864 0Cu 2pz -0.311708 -0.199350 0.010723 -0.263559 0.101952 0.033549 0Cu 2px -0.117392 -0.052870 -0.122702 -0.019677 -0.376554 -0.122207 0Cu 2py 0.052452 -0.003439 0.359039 -0.038800 -0.049338 0.009781 0Cu 3pz 0.496697 0.303591 -0.059030 0.395834 -0.147782 -0.054989 0Cu 3px 0.185094 0.081357 0.176513 0.030064 0.597194 0.195448 0Cu 3py -0.075103 -0.010909 -0.552794 0.022092 0.050107 -0.004123 0Cu 1dz2 -0.024887 -0.020955 -0.011470 0.015503 -0.001386 0.018931 0Cu 1dxz 0.048386 -0.001695 0.007831 -0.001457 -0.001928 0.027377 0Cu 1dyz -0.000780 -0.050169 -0.005792 0.017449 -0.008990 0.005269 0Cu 1dx2y2 0.015557 -0.016106 -0.003232 -0.005200 -0.016302 -0.035903 0Cu 1dxy 0.006209 -0.015672 0.020037 0.014324 0.033984 -0.014290 0Cu 2dz2 0.010233 -0.000528 0.005739 0.001423 -0.013253 0.002817 0Cu 2dxz -0.026076 0.007023 -0.010952 0.005719 -0.020646 0.003064 0Cu 2dyz -0.008663 -0.008181 0.004949 0.013115 0.006041 0.001588 0Cu 2dx2y2 -0.009667 0.003209 0.011610 -0.002090 0.044266 -0.007220 0Cu 2dxy -0.014460 -0.007504 -0.010716 -0.003651 -0.008036 -0.004418 0Cu 3dz2 0.084164 0.115691 0.015904 -0.104342 0.092136 -0.119742 0Cu 3dxz -0.108768 -0.023544 0.039641 -0.022814 0.124360 -0.166736 0Cu 3dyz 0.077349 0.317826 -0.004883 -0.164381 0.019362 -0.036176 0Cu 3dx2y2 -0.024752 0.077058 -0.049966 0.042720 -0.164793 0.237492 0Cu 3dxy 0.066466 0.138593 -0.067657 -0.033999 -0.141973 0.102593 0Cu 4pz -0.529696 -0.424804 -0.044678 -0.546846 0.234884 0.108218 0Cu 4px -0.154201 -0.090966 -0.226272 0.007440 -0.768837 -0.245321 0Cu 4py -0.103669 -0.027027 0.757386 -0.131936 0.002762 -0.052494 0Cu 4dz2 -0.169743 0.147913 0.003629 -0.172892 0.128994 0.115262 0Cu 4dxz -0.014216 -0.060348 0.069463 -0.045871 0.217326 0.182052 0Cu 4dyz -0.576805 0.434817 0.040119 -0.438148 -0.136992 0.046518 0Cu 4dx2y2 0.013926 0.080500 0.106508 0.048604 -0.444658 -0.279245 0Cu 4dxy -0.283507 0.202751 0.247340 -0.037132 0.091236 -0.151004 0Cu 1f0 -0.000852 -0.000696 0.003006 -0.003454 -0.002720 0.002491 0Cu 1f+1 0.003725 -0.001309 -0.002369 -0.001180 0.000043 -0.001048 0Cu 1f-1 0.000535 -0.001787 -0.004549 -0.007628 -0.002034 0.000889 0Cu 1f+2 -0.005273 0.001319 0.007344 0.001032 -0.004105 -0.001194 0Cu 1f-2 -0.000058 -0.004206 0.001185 -0.003162 -0.003558 0.000454 0Cu 1f+3 0.001652 0.000640 -0.004453 0.001330 0.002278 -0.002750 0Cu 1f-3 0.000261 0.000554 0.000866 -0.002569 -0.001923 -0.001213 1Cu 1s 0.000660 0.001258 -0.001308 0.002603 -0.006797 -0.005461 1Cu 2s -0.000080 -0.000916 0.001474 -0.002006 0.004902 0.004362 1Cu 3s 0.008854 0.015607 -0.015310 0.032091 -0.084252 -0.067013 1Cu 4s -0.008788 -0.007979 0.004943 -0.015851 0.055174 0.039241 1Cu 5s -0.020012 -0.092864 -0.060782 -0.216411 0.267196 0.096415 1Cu 6s -0.043474 0.023145 0.018481 0.068102 -0.429883 -0.225655 1Cu 1pz 0.063980 -0.047862 -0.010445 -0.086528 0.027569 -0.009330 1Cu 1px 0.024083 -0.011616 -0.037265 -0.009479 -0.097508 0.035035 1Cu 1py -0.000105 -0.003444 0.096268 -0.014573 -0.012994 -0.004601 1Cu 2pz -0.246641 0.181260 0.035203 0.328125 -0.103597 0.035544 1Cu 2px -0.092452 0.044091 0.140259 0.036194 0.372431 -0.134134 1Cu 2py -0.000859 0.011198 -0.365612 0.051267 0.046536 0.016646 1Cu 3pz 0.407943 -0.273882 -0.015529 -0.498945 0.150335 -0.056187 1Cu 3px 0.149398 -0.067214 -0.204514 -0.056152 -0.590648 0.215313 1Cu 3py 0.014338 -0.001050 0.561214 -0.044074 -0.045491 -0.017144 1Cu 1dz2 0.026688 -0.020459 -0.015820 0.009750 -0.002930 -0.019086 1Cu 1dxz -0.044669 -0.006829 0.014818 0.006895 -0.004041 -0.026739 1Cu 1dyz 0.006132 -0.049432 -0.006746 0.015005 -0.008916 -0.003164 1Cu 1dx2y2 -0.015095 -0.017799 -0.000737 -0.000375 -0.014718 0.037696 1Cu 1dxy 0.001364 -0.015269 0.019887 0.016322 0.034583 0.012932 1Cu 2dz2 -0.008563 -0.000789 0.007024 0.002317 -0.013278 -0.001476 1Cu 2dxz 0.023754 0.009819 -0.014823 0.001086 -0.020911 -0.002567 1Cu 2dyz 0.012688 -0.007210 0.003050 0.010974 0.005561 -0.001601 1Cu 2dx2y2 0.010249 0.004916 0.010336 -0.003705 0.045483 0.004507 1Cu 2dxy 0.011681 -0.006536 -0.012818 -0.006770 -0.007480 0.005135 1Cu 3dz2 -0.108475 0.113498 0.033996 -0.074969 0.100065 0.113528 1Cu 3dxz 0.106015 -0.012481 0.024228 -0.042157 0.137343 0.161393 1Cu 3dyz -0.128812 0.307207 0.015801 -0.133549 0.021580 0.026264 1Cu 3dx2y2 0.019361 0.075441 -0.055575 0.026704 -0.180268 -0.232573 1Cu 3dxy -0.089405 0.129930 -0.051752 -0.022732 -0.148569 -0.097992 1Cu 4pz -0.398326 0.378860 0.113975 0.620870 -0.234879 0.112736 1Cu 4px -0.119989 0.072774 0.247384 0.002123 0.763219 -0.272752 1Cu 4py -0.192719 0.028172 -0.730855 0.187838 -0.011149 -0.023717 1Cu 4dz2 0.115692 0.154348 -0.022088 -0.213979 0.127777 -0.136235 1Cu 4dxz 0.018375 -0.060464 0.061948 -0.043237 0.202334 -0.184541 1Cu 4dyz 0.443116 0.482428 -0.038066 -0.547710 -0.131236 -0.077230 1Cu 4dx2y2 0.010849 0.083040 0.114998 0.062400 -0.437413 0.285058 1Cu 4dxy 0.291590 0.219831 0.201700 -0.107758 0.108075 0.138840 1Cu 1f0 -0.000652 0.000669 -0.002826 0.003803 0.002744 0.002215 1Cu 1f+1 0.004280 0.001640 0.001675 0.000358 -0.000098 -0.001026 1Cu 1f-1 0.003276 0.001836 0.004287 0.007167 0.001999 0.000889 1Cu 1f+2 -0.006861 -0.001703 -0.006264 0.000277 0.003973 -0.001621 1Cu 1f-2 0.000192 0.004158 -0.001155 0.002895 0.003584 0.000056 1Cu 1f+3 0.002260 -0.000446 0.004094 -0.001690 -0.002400 -0.002414 1Cu 1f-3 0.000663 -0.000661 -0.000961 0.002241 0.001849 -0.001309 2C 1s -0.004499 0.001283 0.000460 0.000908 -0.000929 0.000160 2C 2s -0.012835 0.002437 0.000748 0.002825 -0.002984 0.000028 2C 3s 0.463074 -0.168191 0.008427 -0.058093 0.292014 -0.021661 2C 4s -2.168489 1.108112 -0.025860 0.029076 -1.455413 0.128655 2C 5s -0.274017 1.379339 0.070742 -0.517503 0.189500 -0.012542 2C 1pz 0.196684 -0.081408 0.007895 0.047026 0.066365 0.058755 2C 1px 0.044555 -0.109816 -0.036742 -0.113875 -0.001796 -0.137604 2C 1py 0.034181 0.029439 -0.001700 -0.094562 0.088892 -0.061196 2C 2pz -0.547854 0.290174 -0.268060 0.194163 -0.635538 0.265700 2C 2px 0.313244 -0.214200 0.729423 0.181378 -0.025448 -0.188278 2C 2py -1.697465 1.044140 0.211197 -0.597984 -0.398609 -0.259221 2C 3pz -0.250941 0.317034 -0.058622 -0.236206 -0.045284 -0.126110 2C 3px -0.130386 0.207042 0.166965 0.180424 -0.032773 0.283956 2C 3py 0.089715 0.194192 0.050329 0.034831 0.093166 0.106808 2C 1dz2 0.069813 -0.021602 -0.018832 0.082213 -0.004231 0.043033 2C 1dxz 0.088832 -0.083224 0.034622 0.009963 -0.007916 -0.018436 2C 1dyz -0.155438 0.084351 -0.011980 -0.034752 -0.057691 0.000791 2C 1dx2y2 0.025352 0.002451 -0.009787 -0.017769 0.038381 0.010495 2C 1dxy -0.040518 0.018375 0.071490 -0.051287 0.012536 -0.058850 2C 2dz2 -0.746138 0.293020 -0.103662 -0.719577 -0.081206 -0.471828 2C 2dxz -0.568145 0.760993 0.177133 0.309693 -0.042864 0.477961 2C 2dyz 0.317711 -0.227341 0.095926 0.300072 -0.149988 0.100459 2C 2dx2y2 0.126515 0.092952 0.182698 0.093226 0.141307 -0.025251 2C 2dxy 0.183251 0.087247 -0.184370 0.460960 -0.004673 0.514480 2C 1f0 -0.001255 -0.007054 0.028151 -0.059083 0.023701 -0.079871 2C 1f+1 0.096821 -0.028626 -0.025452 0.081692 -0.030033 0.076483 2C 1f-1 -0.102409 0.062867 -0.012173 0.008310 -0.049779 0.037674 2C 1f+2 -0.024293 0.062611 -0.004518 -0.015786 0.060537 0.016713 2C 1f-2 -0.066806 0.050939 0.014423 -0.014449 -0.004895 -0.025601 2C 1f+3 0.003723 -0.012901 0.016566 -0.048930 0.013237 -0.065088 2C 1f-3 0.046570 -0.065274 -0.001480 0.023072 -0.044169 -0.006125 3C 1s -0.000332 -0.001253 -0.001019 0.000186 -0.000641 0.000693 3C 2s 0.000370 -0.002524 -0.002304 -0.000581 -0.002640 0.003009 3C 3s 0.112530 0.174871 0.047089 -0.068895 0.280059 -0.032108 3C 4s -0.652591 -1.206607 -0.146741 0.480079 -1.369776 0.068279 3C 5s -0.563918 -1.477370 -0.034780 0.466048 0.446313 -0.345083 3C 1pz 0.014315 -0.053906 0.073303 0.005876 0.053990 0.098604 3C 1px 0.005940 -0.006181 -0.114211 0.023621 0.100334 -0.140431 3C 1py -0.075793 -0.110682 -0.027572 0.061385 -0.044579 0.005236 3C 2pz -0.862708 -1.221427 0.315545 0.549813 -0.311405 0.530356 3C 2px -0.310692 -0.823762 -0.049750 -0.372471 -0.551032 -0.143415 3C 2py -0.069287 0.039971 0.222660 -0.213224 0.435900 0.206519 3C 3pz 0.040104 -0.101754 -0.140935 0.097065 0.150276 -0.208502 3C 3px 0.052397 -0.150695 0.224781 -0.137019 -0.022171 0.258761 3C 3py 0.202574 0.434269 0.004387 -0.117765 -0.010550 0.062094 3C 1dz2 -0.033994 -0.008632 0.042834 0.027709 -0.019469 0.043662 3C 1dxz -0.016922 -0.020692 -0.023071 -0.031828 -0.054144 -0.043806 3C 1dyz 0.093932 0.110691 -0.047035 -0.052270 0.040175 -0.051830 3C 1dx2y2 -0.072819 -0.122045 0.015526 -0.011912 -0.006408 0.012761 3C 1dxy 0.032051 0.035295 0.062971 0.007492 0.034401 0.032058 3C 2dz2 0.067412 0.235842 -0.241272 -0.227404 -0.069134 -0.390417 3C 2dxz -0.055639 0.055840 0.243029 0.104967 -0.091100 0.298416 3C 2dyz -0.310105 -0.427015 0.492526 0.026736 -0.028627 0.502001 3C 2dx2y2 0.525174 0.851830 0.123229 -0.200062 0.065033 0.102956 3C 2dxy -0.015772 0.039508 -0.661953 0.212270 0.367737 -0.565753 3C 1f0 0.034216 0.077094 0.036781 -0.011437 -0.000860 0.036021 3C 1f+1 -0.006277 0.051895 -0.048324 -0.023266 -0.023609 -0.096058 3C 1f-1 0.007453 -0.032510 -0.020625 0.016432 0.041435 -0.011141 3C 1f+2 0.039825 0.062954 0.005058 -0.029882 0.027219 -0.023371 3C 1f-2 0.003873 -0.040296 0.015104 0.024541 0.055520 0.059776 3C 1f+3 -0.012645 0.018368 0.051049 0.028153 -0.050283 0.076059 3C 1f-3 -0.049833 -0.054995 0.042137 0.017242 0.001180 0.049673 4C 1s -0.010250 -0.004438 -0.001200 0.003352 -0.002181 -0.000060 4C 2s -0.024802 -0.017571 -0.003525 0.009043 -0.000278 -0.000253 4C 3s -0.058867 0.314514 0.022974 -0.043827 -0.259016 0.020618 4C 4s 1.050360 -1.280084 0.003734 0.156712 1.412650 -0.072173 4C 5s 0.349260 -0.660508 0.033594 0.521226 0.334598 0.146258 4C 1pz 0.137234 -0.006743 0.019907 -0.023662 0.063833 0.001324 4C 1px 0.016931 0.040850 -0.013602 0.052493 0.052098 -0.019193 4C 1py 0.090694 -0.026580 0.008331 0.015782 0.039287 -0.001741 4C 2pz -1.139808 0.261813 -0.155928 0.111833 -0.599334 0.058367 4C 2px 0.048632 -0.096500 0.312108 -0.115355 -0.319067 0.051680 4C 2py -0.744207 0.311507 0.032735 -0.073120 -0.397965 0.011902 4C 3pz -0.600222 1.239586 0.148755 -0.129696 -0.002030 0.247813 4C 3px 0.093377 0.031944 -0.380266 -0.420297 0.064697 -0.598539 4C 3py -0.500274 0.732867 -0.061416 -0.310217 -0.166989 -0.118386 4C 1dz2 -0.076029 0.048784 0.010314 0.027500 -0.055008 0.013038 4C 1dxz -0.031538 0.005635 -0.025940 -0.034931 -0.050184 -0.014698 4C 1dyz -0.101306 0.025999 -0.016793 -0.004575 -0.091260 0.006931 4C 1dx2y2 -0.032869 -0.045100 -0.029261 -0.031169 -0.006100 -0.014908 4C 1dxy -0.031057 0.023268 0.043283 0.053629 0.012507 0.031043 4C 2dz2 0.214572 -0.421606 -0.321375 -0.216279 0.196128 -0.321716 4C 2dxz 0.258420 0.094944 0.458656 0.649460 0.084175 0.424585 4C 2dyz 0.409099 -0.453332 -0.035194 0.114052 0.213455 -0.066231 4C 2dx2y2 -0.202834 0.367788 0.086855 -0.246561 0.100684 -0.031202 4C 2dxy 0.175185 0.243955 0.362746 0.400720 0.034174 0.460845 4C 1f0 0.064683 -0.001034 -0.029137 0.069041 0.016483 0.062701 4C 1f+1 -0.002528 -0.025348 0.027215 -0.007436 0.012821 -0.039463 4C 1f-1 0.049478 -0.044023 -0.021570 -0.024461 -0.000132 -0.024197 4C 1f+2 0.093736 -0.034101 0.019486 -0.038851 0.057023 -0.040573 4C 1f-2 0.032917 -0.004207 0.049570 0.031332 0.005615 0.010687 4C 1f+3 0.043682 -0.009709 0.024909 0.005432 -0.006999 0.007969 4C 1f-3 -0.118504 0.002417 0.002043 -0.021383 -0.050895 -0.005244 5C 1s -0.011934 0.003282 0.000710 -0.001433 -0.002629 -0.002479 5C 2s -0.034399 0.013207 0.004072 -0.007376 -0.002034 -0.008152 5C 3s 0.296549 -0.246210 -0.111446 0.172127 -0.196936 0.088111 5C 4s -0.264258 1.127197 0.353985 -0.769843 1.098437 -0.157956 5C 5s 0.873017 0.745634 0.135835 -0.560143 0.047816 0.206260 5C 1pz 0.066230 0.033580 -0.027436 -0.023490 0.046053 0.006574 5C 1px 0.056744 0.038665 0.044629 0.017241 -0.012357 -0.012402 5C 1py -0.106038 -0.018778 0.026771 -0.006736 -0.087718 -0.018878 5C 2pz -0.333389 -0.326877 0.106997 0.187692 -0.348102 0.032648 5C 2px -0.461674 -0.385229 -0.151392 -0.165573 -0.256171 0.038439 5C 2py 0.521220 0.309774 -0.059610 -0.089944 0.693341 0.057545 5C 3pz -0.203709 -0.855611 0.221072 -0.046034 -0.163898 0.173709 5C 3px -0.327364 -0.440702 -0.331992 0.470944 0.140772 -0.632492 5C 3py -0.097861 1.256127 -0.111316 -0.112172 -0.093721 -0.028632 5C 1dz2 0.042134 0.025972 -0.050837 0.026640 0.032024 -0.021185 5C 1dxz 0.004183 -0.034516 0.044903 -0.010166 -0.018977 0.028864 5C 1dyz 0.036286 0.030309 0.015151 -0.018911 0.062234 0.015624 5C 1dx2y2 0.042306 0.041557 0.007446 -0.028822 0.062769 -0.003839 5C 1dxy 0.026828 0.016668 0.066957 -0.035465 0.036318 0.027254 5C 2dz2 -0.012817 0.168220 -0.272808 0.116668 -0.013468 -0.270122 5C 2dxz 0.052255 0.316700 0.250628 -0.293947 -0.243593 0.340843 5C 2dyz -0.020129 -0.392239 0.190876 -0.002253 -0.289977 0.267849 5C 2dx2y2 -0.195664 -0.528606 0.377338 -0.130198 -0.328580 0.268855 5C 2dxy -0.104523 -0.221695 -0.507096 0.486654 0.217773 -0.440932 5C 1f0 -0.025890 -0.025692 0.004135 0.020570 -0.000801 -0.008373 5C 1f+1 -0.035007 -0.040424 0.004877 -0.003823 -0.047666 0.028702 5C 1f-1 0.072914 0.039646 -0.010840 -0.020725 0.030570 0.007126 5C 1f+2 -0.047666 -0.039516 -0.011740 -0.017520 -0.024080 -0.015821 5C 1f-2 0.024098 0.015897 -0.050324 0.023783 0.077491 -0.037011 5C 1f+3 0.008326 0.002439 -0.075033 -0.022561 -0.002614 -0.071999 5C 1f-3 -0.021163 -0.045070 -0.003791 -0.027102 -0.022678 -0.020280 6C 1s 0.011169 0.004135 -0.001360 -0.003579 -0.002636 0.002275 6C 2s 0.031565 0.015442 -0.001958 -0.013842 -0.002023 0.007292 6C 3s -0.249925 -0.254191 -0.057646 0.245852 -0.197093 -0.071922 6C 4s 0.065741 1.097320 0.316133 -0.883127 1.084852 0.088285 6C 5s -0.979490 0.710145 0.305900 -0.317615 0.031089 -0.228287 6C 1pz 0.078052 -0.028170 0.013585 0.012249 -0.045796 0.007215 6C 1px 0.042605 -0.032839 -0.054638 -0.025294 0.012249 -0.014005 6C 1py -0.107596 0.009415 -0.006077 0.021607 0.087368 -0.022819 6C 2pz -0.412215 0.286291 -0.039475 -0.160173 0.352033 0.018703 6C 2px -0.395659 0.334001 0.231377 0.232075 0.260330 0.030193 6C 2py 0.560613 -0.241901 -0.034573 0.058283 -0.699378 0.077564 6C 3pz -0.275339 0.829195 -0.183104 0.060319 0.175542 0.158640 6C 3px -0.379488 0.387944 0.379347 -0.434260 -0.174583 -0.612601 6C 3py 0.028765 -1.238896 0.138870 0.165459 0.082275 -0.050697 6C 1dz2 -0.046220 0.020602 -0.042657 0.030478 0.033523 0.018898 6C 1dxz 0.004012 -0.034956 0.046031 -0.011598 -0.020915 -0.027454 6C 1dyz -0.039081 0.024134 0.019579 -0.017951 0.062721 -0.014978 6C 1dx2y2 -0.048703 0.037163 0.014891 -0.021579 0.062810 0.000554 6C 1dxy -0.023162 0.013323 0.070078 -0.034889 0.034660 -0.027324 6C 2dz2 -0.021823 0.173158 -0.266447 0.129100 -0.002613 0.255625 6C 2dxz -0.083087 0.301937 0.264397 -0.309884 -0.261972 -0.329916 6C 2dyz 0.082615 -0.381284 0.183260 0.004101 -0.305345 -0.245471 6C 2dx2y2 0.262014 -0.510963 0.338446 -0.166759 -0.349374 -0.247246 6C 2dxy 0.125222 -0.191105 -0.521815 0.499225 0.245502 0.423475 6C 1f0 -0.032261 0.021855 0.000673 -0.020226 0.001326 -0.008546 6C 1f+1 -0.036189 0.034796 0.002321 0.003892 0.048857 0.024237 6C 1f-1 0.079162 -0.032877 -0.004168 0.011624 -0.029538 0.008891 6C 1f+2 -0.042572 0.034710 0.018586 0.025520 0.023793 -0.018021 6C 1f-2 0.028895 -0.012479 0.045004 -0.025600 -0.079810 -0.032416 6C 1f+3 0.025482 -0.003491 0.071110 0.015765 0.000520 -0.072459 6C 1f-3 -0.015761 0.044631 0.009753 0.031559 0.021687 -0.027209 7C 1s 0.010658 -0.003917 -0.002662 0.000425 -0.002091 0.000127 7C 2s 0.026199 -0.016454 -0.007008 0.001380 -0.000045 0.000330 7C 3s 0.036825 0.326792 0.005178 -0.027847 -0.258465 -0.017593 7C 4s -0.910933 -1.355289 0.206941 0.342805 1.393711 0.058605 7C 5s -0.187817 -0.670702 0.042210 0.610234 0.335952 -0.085750 7C 1pz 0.132921 0.011015 -0.045223 -0.018268 -0.061486 0.004474 7C 1px 0.004828 -0.042323 0.011242 -0.054716 -0.051494 -0.017441 7C 1py 0.077934 0.027399 -0.024650 -0.044208 -0.037015 -0.000146 7C 2pz -1.073975 -0.313765 0.352893 0.189762 0.580221 0.043237 7C 2px 0.019797 0.112354 -0.313822 0.099020 0.327777 0.037492 7C 2py -0.674632 -0.329201 0.098644 0.281134 0.387007 -0.010931 7C 3pz -0.520332 -1.288275 -0.060827 0.242702 0.016040 0.255564 7C 3px 0.278762 -0.015655 0.337368 0.330532 -0.096551 -0.578276 7C 3py -0.347660 -0.740885 0.137994 0.426327 0.156424 -0.135039 7C 1dz2 0.077734 0.051576 -0.002355 0.005981 -0.054181 -0.010464 7C 1dxz 0.017172 0.007243 -0.029595 -0.041333 -0.048829 0.017809 7C 1dyz 0.094117 0.035231 -0.030338 -0.023754 -0.089629 -0.008197 7C 1dx2y2 0.020276 -0.044516 -0.035930 -0.041212 -0.004191 0.019748 7C 1dxy 0.048004 0.024187 0.035819 0.043494 0.010758 -0.033911 7C 2dz2 -0.301067 -0.440159 -0.273736 -0.131426 0.208515 0.329833 7C 2dxz 0.004214 0.097054 0.474446 0.659567 0.046487 -0.403055 7C 2dyz -0.352084 -0.473519 0.034075 0.204483 0.212988 0.065516 7C 2dx2y2 0.126567 0.371536 0.051373 -0.308362 0.108655 0.019432 7C 2dxy -0.003342 0.226096 0.367673 0.380415 -0.001212 -0.439128 7C 1f0 0.048202 -0.000967 0.016579 -0.092360 -0.012101 0.067320 7C 1f+1 -0.008833 0.020305 -0.027474 0.000167 -0.014049 -0.034309 7C 1f-1 0.054172 0.045623 0.013222 0.010647 -0.000891 -0.024011 7C 1f+2 0.091755 0.035154 -0.039116 0.007951 -0.057592 -0.033606 7C 1f-2 0.014829 0.006495 -0.054138 -0.038967 -0.004175 0.009530 7C 1f+3 0.036993 0.014140 -0.031744 -0.015722 0.008115 0.008173 7C 1f-3 -0.107198 -0.006922 0.019062 0.050316 0.049111 -0.010060 8C 1s 0.000280 -0.001047 -0.000997 0.000486 -0.000703 -0.000515 8C 2s -0.000660 -0.002021 -0.002107 0.000619 -0.002834 -0.002348 8C 3s -0.130151 0.150109 0.064581 -0.079406 0.283588 0.019112 8C 4s 0.799883 -1.083310 -0.258919 0.493451 -1.380829 -0.013074 8C 5s 0.719671 -1.436819 -0.120412 0.321117 0.453283 0.294878 8C 1pz -0.002869 0.057401 -0.070739 -0.001952 -0.052895 0.092574 8C 1px 0.023229 0.005306 0.112636 -0.026912 -0.106708 -0.138765 8C 1py -0.088694 0.098758 0.041281 -0.057131 0.044346 -0.000119 8C 2pz -1.076786 1.120333 -0.126565 -0.454051 0.307681 0.461073 8C 2px -0.266558 0.776719 0.108418 0.397507 0.573816 -0.237312 8C 2py -0.046640 -0.020999 -0.193939 0.270146 -0.436035 0.172372 8C 3pz 0.036853 0.104070 0.124877 -0.098675 -0.156578 -0.184813 8C 3px 0.028677 0.163055 -0.234797 0.136396 0.038671 0.261168 8C 3py 0.244432 -0.412510 -0.043948 0.085953 0.014727 0.069727 8C 1dz2 0.046180 -0.005989 0.033304 0.021576 -0.019172 -0.043274 8C 1dxz 0.008550 -0.019976 -0.025323 -0.033944 -0.055103 0.047942 8C 1dyz -0.117485 0.100791 -0.027619 -0.039918 0.040682 0.046242 8C 1dx2y2 0.077169 -0.114687 -0.001770 -0.021395 -0.005838 -0.002172 8C 1dxy -0.018362 0.029721 0.067155 0.010289 0.032704 -0.035248 8C 2dz2 -0.166824 0.226628 -0.210526 -0.214056 -0.065896 0.380323 8C 2dxz 0.108609 0.063627 0.225988 0.098889 -0.091468 -0.311017 8C 2dyz 0.418291 -0.407731 0.413383 -0.033784 -0.035454 -0.463816 8C 2dx2y2 -0.574590 0.785220 0.240091 -0.149372 0.050509 -0.160760 8C 2dxy -0.078056 0.058763 -0.658380 0.222930 0.395985 0.552437 8C 1f0 0.034095 -0.072105 -0.041576 0.011922 0.002219 0.039308 8C 1f+1 0.009540 -0.050015 0.046943 0.024769 0.022004 -0.091754 8C 1f-1 0.004982 0.033327 0.018828 -0.017955 -0.042461 -0.012046 8C 1f+2 0.048620 -0.057133 -0.011686 0.027250 -0.028529 -0.020679 8C 1f-2 -0.004414 0.038690 -0.014729 -0.024272 -0.054675 0.057559 8C 1f+3 -0.024129 -0.021669 -0.047699 -0.022303 0.051401 0.077919 8C 1f-3 -0.061954 0.048443 -0.032458 -0.010382 -0.000655 0.048118 9C 1s 0.004523 0.001611 -0.000270 0.000067 -0.000939 -0.000024 9C 2s 0.012818 0.003217 -0.001635 0.000239 -0.002992 0.000644 9C 3s -0.446830 -0.195009 0.089615 0.047177 0.287556 0.008119 9C 4s 2.021337 1.224467 -0.400836 -0.480594 -1.427023 -0.088084 9C 5s 0.106610 1.415240 0.104557 -0.521279 0.175424 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-0.003577 -0.010768 -0.002324 0.005010 0.002047 34O 1f-2 0.005220 -0.010639 -0.004664 -0.004111 -0.000657 0.000387 34O 1f+3 -0.001747 0.005360 0.011186 -0.003240 0.007114 -0.005957 34O 1f-3 -0.006191 -0.001560 0.001041 -0.005483 0.004287 -0.000105 35O 1s -0.004587 0.000304 -0.000502 0.003963 -0.001748 0.002540 35O 2s -0.015148 0.000443 -0.002529 0.011500 -0.005432 0.010660 35O 3s 0.086893 0.014667 0.047210 -0.042508 0.032269 -0.111311 35O 4s -0.219403 -0.176854 -0.324931 -0.125585 0.028275 0.491980 35O 5s 0.196149 -0.560755 -0.036388 0.316776 -0.231434 -0.277459 35O 1pz 0.108075 0.023659 -0.007006 0.050669 -0.050658 0.001541 35O 1px -0.039483 -0.031330 -0.044243 -0.137304 -0.001622 0.112924 35O 1py 0.016769 0.116057 0.089495 0.200988 0.004236 -0.123423 35O 2pz -0.169688 -0.039217 0.022240 0.057120 0.085174 -0.029283 35O 2px 0.038241 -0.056537 -0.126543 0.112405 0.008061 -0.007941 35O 2py -0.040422 -0.199361 -0.190610 -0.217603 -0.026149 0.197671 35O 3pz 0.192422 0.278844 0.081688 0.070521 -0.106003 -0.000719 35O 3px -0.033003 0.185236 -0.260745 -0.310741 -0.084383 0.203965 35O 3py 0.025167 0.376293 0.100402 0.255234 -0.099975 -0.208342 35O 1dz2 -0.008205 0.001533 -0.003398 0.008285 0.000128 -0.001304 35O 1dxz -0.000651 0.000717 -0.002793 0.005300 0.000934 -0.005101 35O 1dyz -0.004007 -0.001580 -0.008805 0.002164 -0.002776 0.001648 35O 1dx2y2 0.001716 0.001693 0.006390 0.001812 0.002862 -0.002455 35O 1dxy 0.004158 -0.001036 -0.001881 0.000181 -0.001996 -0.003145 35O 2dz2 0.010325 -0.013577 0.060483 0.119208 -0.047172 -0.050028 35O 2dxz 0.096417 -0.083786 0.060747 0.143032 -0.037454 -0.053709 35O 2dyz 0.096284 -0.062016 0.015021 0.079179 -0.079287 -0.049621 35O 2dx2y2 -0.004703 0.057690 -0.050344 -0.160902 0.074418 0.091928 35O 2dxy 0.109257 0.001588 0.003184 0.088144 -0.077867 -0.118262 35O 1f0 0.000887 0.002028 -0.006742 0.001237 -0.005791 -0.000341 35O 1f+1 -0.010270 -0.003739 -0.000903 0.003856 0.006908 -0.003276 35O 1f-1 -0.002588 0.003491 -0.002332 0.017204 0.000893 -0.005687 35O 1f+2 -0.000208 0.001170 0.011527 -0.003128 0.009872 0.000610 35O 1f-2 -0.002810 -0.004343 -0.000748 0.004441 0.005068 0.000559 35O 1f+3 -0.001571 -0.004048 -0.002007 -0.001888 -0.000251 -0.000335 35O 1f-3 0.003752 -0.002140 0.002824 -0.002836 -0.004256 -0.002309 420 421 422 423 424 425 2.57810 2.58304 2.58814 2.60553 2.60863 2.61230 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000191 -0.001739 -0.000460 0.015974 0.008091 -0.004020 0Cu 2s 0.000118 0.000314 0.000192 -0.008397 -0.004744 0.000928 0Cu 3s -0.002405 -0.023148 -0.005940 0.203538 0.102155 -0.053128 0Cu 4s 0.001562 0.023368 0.004924 -0.145989 -0.078566 0.057588 0Cu 5s -0.014453 -0.314821 -0.035148 -0.318416 0.375361 -0.103936 0Cu 6s -0.032688 0.308495 0.023020 -0.037410 -0.143422 -0.059969 0Cu 1pz -0.002708 0.004672 -0.005804 0.007197 0.001493 0.001446 0Cu 1px 0.000743 -0.030392 -0.004189 0.002131 -0.008918 0.017914 0Cu 1py 0.003365 -0.013179 -0.004622 0.031367 -0.026939 -0.075486 0Cu 2pz 0.010423 -0.017848 0.015769 -0.027411 -0.005465 -0.005750 0Cu 2px -0.002795 0.114827 0.013970 -0.007267 0.033474 -0.067761 0Cu 2py -0.012896 0.056332 0.017674 -0.117139 0.102352 0.286500 0Cu 3pz -0.016895 0.027240 0.032361 0.043583 0.006636 0.010861 0Cu 3px 0.004109 -0.170264 -0.003623 0.001520 -0.047683 0.099757 0Cu 3py 0.020806 -0.142921 -0.029023 0.161234 -0.155594 -0.430216 0Cu 1dz2 0.032205 0.003125 0.005441 0.002576 0.002640 -0.003649 0Cu 1dxz 0.003443 0.002405 -0.008420 -0.001576 -0.001577 0.003815 0Cu 1dyz 0.004265 -0.003926 -0.000717 0.003637 0.004597 0.007482 0Cu 1dx2y2 0.013163 -0.013363 -0.002415 0.003632 0.003794 -0.000290 0Cu 1dxy 0.006493 0.016611 -0.002546 -0.015785 -0.015501 -0.016264 0Cu 2dz2 -0.018630 0.000777 -0.002432 0.010549 0.011274 -0.001487 0Cu 2dxz -0.001332 0.001701 0.004327 0.017465 0.020321 -0.012159 0Cu 2dyz 0.004935 0.003658 0.004754 0.001518 -0.001463 -0.005722 0Cu 2dx2y2 -0.006785 0.004761 0.001559 -0.026645 -0.030124 0.013271 0Cu 2dxy -0.000127 -0.012754 0.002675 0.001355 -0.002617 0.008824 0Cu 3dz2 -0.058696 -0.015279 -0.017456 -0.075812 -0.067470 0.021715 0Cu 3dxz -0.004903 -0.033368 0.025793 -0.090822 -0.090791 0.049036 0Cu 3dyz -0.071414 0.005235 -0.009000 -0.028035 -0.013453 -0.005225 0Cu 3dx2y2 -0.022328 0.049333 0.010103 0.129473 0.126576 -0.064080 0Cu 3dxy -0.037186 -0.024537 -0.005776 0.089098 0.097121 0.044955 0Cu 4pz 0.003604 0.024471 -0.097747 -0.147290 0.052724 -0.021292 0Cu 4px -0.003507 0.253640 -0.017146 0.146537 -0.046714 -0.120312 0Cu 4py -0.030960 0.310947 0.094227 -0.271634 0.242288 0.406369 0Cu 4dz2 0.186557 -0.060925 -0.191465 -0.170662 -0.062046 -0.139983 0Cu 4dxz 0.025210 -0.220442 0.211662 -0.181796 -0.089148 -0.237475 0Cu 4dyz -0.016891 -0.012523 -0.041671 -0.096644 -0.040725 -0.038059 0Cu 4dx2y2 0.019016 0.274148 0.106728 0.363181 0.192546 0.315273 0Cu 4dxy -0.007730 -0.141960 -0.049029 -0.009063 0.130514 0.227447 0Cu 1f0 0.000247 -0.005572 -0.002739 -0.001731 0.001032 0.002930 0Cu 1f+1 -0.000745 -0.000789 0.002841 -0.001139 -0.000434 0.000949 0Cu 1f-1 0.000453 -0.007099 0.007278 -0.003704 0.000402 0.001329 0Cu 1f+2 0.001056 -0.001876 -0.009770 -0.000368 -0.000132 0.003100 0Cu 1f-2 -0.001045 -0.006830 -0.001003 -0.002977 0.000366 0.002030 0Cu 1f+3 -0.000417 0.004156 0.005255 0.000536 -0.001237 -0.000718 0Cu 1f-3 0.000438 -0.002769 -0.000709 -0.001506 -0.000716 -0.000209 1Cu 1s 0.000408 -0.001970 -0.000411 0.010173 -0.014656 0.005441 1Cu 2s -0.000221 0.000472 0.000148 -0.005263 0.008168 -0.001661 1Cu 3s 0.005186 -0.026037 -0.005343 0.129816 -0.185862 0.071268 1Cu 4s -0.003686 0.025385 0.004602 -0.088850 0.137035 -0.070275 1Cu 5s 0.020100 -0.309243 -0.032682 -0.458407 -0.168441 0.065913 1Cu 6s 0.018533 0.291771 0.020023 0.044822 0.156882 0.051768 1Cu 1pz -0.002504 -0.004826 0.002777 -0.004232 0.003696 -0.001509 1Cu 1px -0.000309 0.032521 0.003552 -0.009554 -0.003543 0.015647 1Cu 1py 0.002793 0.013923 0.003556 -0.031136 -0.011356 -0.082076 1Cu 2pz 0.009563 0.018451 -0.004287 0.016248 -0.013863 0.005364 1Cu 2px 0.001122 -0.122991 -0.011541 0.035459 0.013467 -0.059240 1Cu 2py -0.010451 -0.059176 -0.013666 0.116609 0.044036 0.311246 1Cu 3pz -0.014903 -0.028300 -0.049757 -0.027150 0.020237 -0.005274 1Cu 3px -0.001175 0.183495 -0.000141 -0.044774 -0.021811 0.087817 1Cu 3py 0.014588 0.147481 0.023296 -0.163635 -0.074226 -0.465578 1Cu 1dz2 -0.032166 0.001320 0.004508 0.000915 -0.003315 0.003296 1Cu 1dxz -0.003172 0.000437 -0.006560 -0.000120 0.001833 -0.003433 1Cu 1dyz -0.002870 -0.004226 -0.000588 0.002483 -0.004615 -0.008444 1Cu 1dx2y2 -0.012452 -0.011601 -0.001686 -0.001242 -0.003581 -0.000095 1Cu 1dxy -0.006765 0.016196 -0.001754 -0.009886 0.022175 0.014746 1Cu 2dz2 0.019225 0.001323 -0.001782 0.004303 -0.014536 0.002192 1Cu 2dxz 0.001211 0.002005 0.003364 0.005806 -0.025792 0.012945 1Cu 2dyz -0.004714 0.003589 0.004620 0.000525 0.000737 0.006059 1Cu 2dx2y2 0.006396 0.004892 0.000811 -0.007962 0.037669 -0.014589 1Cu 2dxy 0.000704 -0.011943 0.002127 0.003287 0.001274 -0.008679 1Cu 3dz2 0.055498 -0.008763 -0.015742 -0.036723 0.092659 -0.024853 1Cu 3dxz 0.004669 -0.024200 0.020842 -0.039930 0.123050 -0.056228 1Cu 3dyz 0.063219 0.007903 -0.008887 -0.016390 0.018195 0.008886 1Cu 3dx2y2 0.020817 0.038149 0.010092 0.061868 -0.173721 0.074816 1Cu 3dxy 0.036179 -0.026265 -0.006727 0.046680 -0.131570 -0.034796 1Cu 4pz 0.004251 -0.029352 0.128375 0.136386 -0.014909 0.021868 1Cu 4px 0.002797 -0.271481 0.025553 -0.121280 0.002089 -0.121364 1Cu 4py -0.016976 -0.324319 -0.089909 0.300538 0.098328 0.477861 1Cu 4dz2 -0.204363 -0.077933 -0.195134 -0.133045 0.135598 0.125923 1Cu 4dxz -0.018129 -0.230605 0.206180 -0.136742 0.167938 0.227519 1Cu 4dyz -0.027562 -0.014886 -0.058015 -0.064591 0.088876 0.022984 1Cu 4dx2y2 -0.032087 0.293470 0.108010 0.249561 -0.339709 -0.294048 1Cu 4dxy -0.001080 -0.126983 -0.052107 -0.046081 -0.117528 -0.234936 1Cu 1f0 0.000001 0.005739 0.002738 0.001564 0.000229 0.003194 1Cu 1f+1 -0.000790 0.000748 -0.002884 0.000787 -0.000956 0.001231 1Cu 1f-1 0.000272 0.007083 -0.007169 0.003218 -0.001348 0.002162 1Cu 1f+2 0.000858 0.001852 0.009741 0.000067 -0.000145 0.002832 1Cu 1f-2 -0.001460 0.006752 0.001035 0.002477 -0.000945 0.002526 1Cu 1f+3 -0.000157 -0.004318 -0.005257 -0.000772 -0.000963 -0.000737 1Cu 1f-3 0.000355 0.002724 0.000723 0.001141 -0.001368 0.000014 2C 1s -0.000006 -0.001357 -0.000469 0.004027 -0.000732 -0.001339 2C 2s 0.000009 -0.004553 -0.001152 0.012996 -0.003229 -0.005025 2C 3s 0.002018 -0.071113 -0.027954 -0.075043 -0.035968 -0.073309 2C 4s -0.022926 0.565231 0.188023 -0.186325 0.336442 0.653331 2C 5s 0.211476 -0.023212 -0.078771 -0.437792 0.230300 -0.248688 2C 1pz 0.047839 -0.030327 -0.004005 -0.090957 0.000234 0.002176 2C 1px -0.143858 0.101631 0.019482 -0.010518 0.003563 0.065470 2C 1py -0.036203 -0.040181 -0.013604 0.089740 -0.044721 -0.064526 2C 2pz 0.400435 -0.082287 0.500521 -0.951478 -0.118891 0.496160 2C 2px -1.163708 1.681079 -1.081875 0.871980 1.312891 0.070437 2C 2py -0.264553 0.174692 -0.261528 0.762650 0.174025 -0.099880 2C 3pz -0.002346 -0.029779 0.035352 -0.064903 0.018627 -0.025332 2C 3px 0.164994 -0.040889 -0.121932 0.029112 0.010763 -0.129457 2C 3py 0.056927 0.037544 -0.016724 -0.172793 0.077059 0.000755 2C 1dz2 0.024914 -0.001460 0.021089 -0.022561 0.009543 0.018443 2C 1dxz -0.051141 0.079745 -0.041188 -0.004474 0.039336 0.016095 2C 1dyz 0.039127 -0.052043 0.031083 0.006793 -0.040540 0.005271 2C 1dx2y2 0.053698 -0.083491 0.035066 -0.034734 -0.056112 -0.010076 2C 1dxy -0.129001 0.133239 -0.116738 0.149286 0.104301 -0.013202 2C 2dz2 -0.303536 0.032627 0.082284 0.256512 -0.121540 -0.001096 2C 2dxz 0.516939 -0.421745 -0.107510 0.131401 -0.038513 -0.224751 2C 2dyz -0.145890 0.430404 -0.150800 -0.199113 0.323051 0.211389 2C 2dx2y2 -0.186208 0.201259 -0.329858 0.428800 0.194445 -0.175407 2C 2dxy 0.720747 -0.626665 0.453700 -0.611269 -0.364896 -0.027103 2C 1f0 -0.119708 0.118408 -0.052279 0.103682 0.046085 -0.019320 2C 1f+1 0.092192 -0.065485 0.036382 -0.119529 -0.029839 0.018359 2C 1f-1 0.057150 -0.048699 0.025359 -0.013988 -0.024627 0.005010 2C 1f+2 0.069852 -0.131287 0.009627 0.063761 -0.076423 -0.086451 2C 1f-2 -0.025916 0.005318 -0.017784 0.058084 0.014148 -0.005935 2C 1f+3 -0.083728 0.061070 -0.025705 0.061164 0.024149 0.002749 2C 1f-3 -0.036525 0.085343 0.006298 -0.081128 0.046325 0.065981 3C 1s 0.000048 -0.001289 -0.000095 0.003317 -0.000824 0.003339 3C 2s -0.000033 -0.004839 -0.000830 0.011194 -0.001693 0.011446 3C 3s -0.020843 -0.081093 0.008042 -0.019469 0.056517 0.146688 3C 4s 0.117794 0.636985 0.007143 -0.415657 -0.212917 -1.270973 3C 5s 0.077457 0.023990 0.047578 -0.672602 0.054195 -0.346168 3C 1pz -0.070901 -0.083987 0.047085 0.092248 0.002457 0.137763 3C 1px 0.122659 0.002298 -0.099048 0.011635 0.026583 0.114301 3C 1py 0.018726 -0.001247 -0.010214 0.062909 -0.027858 0.046265 3C 2pz -0.459302 0.055896 0.678219 0.541445 -0.568423 0.443723 3C 2px 1.034218 -0.960614 -1.801212 -0.076648 1.663435 -0.014967 3C 2py 0.030197 -0.733668 -0.280079 0.681443 0.358047 1.110742 3C 3pz 0.058902 0.095882 0.002588 -0.197524 -0.034706 -0.139826 3C 3px -0.119754 -0.082997 0.016943 -0.143468 0.025604 -0.217697 3C 3py -0.035242 0.031424 0.005562 0.096512 -0.036987 0.070571 3C 1dz2 -0.081483 0.056766 0.115890 0.006733 -0.098440 -0.021744 3C 1dxz 0.096243 -0.051570 -0.150807 -0.038692 0.123138 -0.041832 3C 1dyz 0.030986 -0.001756 -0.038933 -0.052960 0.031039 -0.034865 3C 1dx2y2 0.045138 -0.100491 -0.089173 0.038191 0.089276 0.065298 3C 1dxy -0.024479 0.014727 0.020145 -0.007479 0.011812 0.005112 3C 2dz2 0.442892 -0.137221 -0.589229 -0.280670 0.457076 -0.201391 3C 2dxz -0.476003 0.366335 0.673950 -0.006411 -0.500795 -0.222525 3C 2dyz -0.310853 -0.342792 0.193124 0.424970 -0.005739 0.454457 3C 2dx2y2 -0.328127 0.309366 0.409798 -0.226808 -0.288237 -0.391368 3C 2dxy 0.365107 0.165504 -0.144627 0.123993 -0.147438 0.371058 3C 1f0 -0.076663 0.043468 0.095554 -0.040796 -0.055596 -0.075911 3C 1f+1 0.077377 0.055612 -0.080273 -0.107220 0.039881 -0.131784 3C 1f-1 0.029041 -0.045664 -0.031270 0.056403 0.018467 0.102591 3C 1f+2 0.005552 0.004116 0.001418 -0.026633 0.009940 -0.013322 3C 1f-2 -0.049460 -0.047007 0.051309 0.096129 -0.040022 0.121614 3C 1f+3 -0.125879 0.065959 0.179857 -0.016295 -0.120298 -0.077464 3C 1f-3 -0.041851 -0.027317 0.054867 0.048136 -0.034618 0.037708 4C 1s 0.001037 0.000580 0.000810 -0.004197 0.003334 0.005025 4C 2s 0.002969 0.000347 0.002400 -0.016218 0.009999 0.015555 4C 3s -0.000247 0.053397 -0.018853 0.224378 -0.120905 -0.162021 4C 4s -0.123748 -0.340639 0.025205 -0.426033 0.390206 0.310231 4C 5s -0.170746 0.047943 0.119474 0.377095 0.008315 0.369152 4C 1pz -0.010439 -0.033569 -0.011332 0.078468 -0.044576 -0.084334 4C 1px 0.029720 0.002060 -0.032128 0.007131 0.020678 0.003613 4C 1py 0.005143 -0.021104 -0.016538 0.045700 -0.016046 -0.051481 4C 2pz 0.009286 0.377812 0.090039 -0.486210 0.295600 0.636311 4C 2px -0.184424 -0.049345 0.245954 -0.030317 0.210768 -0.026130 4C 2py -0.070603 0.162426 0.134817 -0.196977 0.219914 0.329386 4C 3pz 0.158900 0.067660 -0.127058 -0.006962 0.102889 -0.209096 4C 3px -0.194519 -0.155500 0.485049 -0.210832 -0.010792 0.245082 4C 3py 0.021062 -0.030947 0.110837 -0.081309 0.092054 0.074974 4C 1dz2 -0.011418 0.033152 0.008472 0.015667 0.040656 0.032142 4C 1dxz 0.008552 -0.016152 0.007619 0.006376 -0.043185 -0.001373 4C 1dyz 0.004071 0.018480 0.010224 -0.038896 0.007888 0.054760 4C 1dx2y2 0.004356 -0.028126 0.022897 -0.034659 -0.019077 0.028670 4C 1dxy 0.000949 0.051402 -0.014446 -0.006375 0.039840 0.015969 4C 2dz2 -0.001940 -0.293092 0.145604 0.102373 -0.427179 -0.160873 4C 2dxz 0.028953 0.119654 -0.371048 0.572876 0.364326 -0.419392 4C 2dyz -0.067573 -0.037291 0.039023 0.086113 -0.062352 -0.073375 4C 2dx2y2 -0.108382 0.145881 0.055214 -0.194588 0.132490 0.147875 4C 2dxy 0.188576 -0.025696 -0.377377 0.125425 0.361308 -0.133460 4C 1f0 0.077617 -0.074150 0.029887 -0.022789 -0.025326 -0.019622 4C 1f+1 -0.065049 0.066919 -0.030319 0.039368 0.037044 0.013044 4C 1f-1 -0.017987 0.004823 0.026743 -0.027809 -0.028913 -0.003755 4C 1f+2 -0.044169 0.023997 -0.013070 0.026465 -0.015535 -0.019662 4C 1f-2 -0.012783 0.037775 -0.068572 0.041486 0.037546 -0.019775 4C 1f+3 0.010611 0.011606 -0.030912 -0.009019 0.011424 -0.007709 4C 1f-3 0.016236 -0.009822 0.010327 -0.007111 -0.017142 0.012737 5C 1s 0.000694 0.000296 -0.000630 -0.004255 -0.001794 -0.012053 5C 2s 0.001771 -0.001065 -0.002141 -0.015405 -0.003822 -0.037219 5C 3s 0.020344 0.085742 0.013383 0.190423 0.025225 0.286868 5C 4s -0.180521 -0.452510 -0.014796 -0.354295 -0.122002 -0.193992 5C 5s -0.109252 -0.038016 -0.039976 0.259343 -0.089004 0.077391 5C 1pz 0.012961 -0.000341 0.003728 0.042570 -0.007308 0.066158 5C 1px -0.037744 -0.046082 0.001566 0.028158 0.023021 0.069529 5C 1py 0.004701 0.022326 -0.009217 -0.071590 0.001471 -0.152190 5C 2pz -0.066889 0.082980 -0.048848 -0.279385 -0.091318 -0.389947 5C 2px 0.199570 0.289749 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4s -0.003365 -0.310796 -0.316167 -0.209827 -0.489442 0.116360 31O 5s -0.201445 0.502795 0.481568 0.764341 -0.130304 -0.294770 31O 1pz -0.062348 0.109110 0.053764 0.083451 0.099679 -0.063052 31O 1px -0.041635 0.078864 0.039625 0.116050 0.071998 -0.077132 31O 1py -0.028045 0.010138 -0.004067 -0.102823 0.041279 0.092994 31O 2pz 0.040660 -0.176917 -0.131739 -0.061274 -0.242495 0.041135 31O 2px 0.055250 0.038020 0.039008 -0.140135 0.102402 0.087728 31O 2py 0.025358 0.040014 -0.009817 0.037772 0.031385 -0.030984 31O 3pz -0.125134 0.251751 0.151464 0.110081 -0.055474 -0.227231 31O 3px -0.015908 -0.040859 -0.158086 0.028745 0.243681 -0.024617 31O 3py -0.099792 -0.113755 -0.217368 -0.249740 0.120530 0.227217 31O 1dz2 -0.002859 -0.000852 -0.005996 0.000631 -0.002126 0.002067 31O 1dxz -0.001410 -0.003297 -0.003663 0.003026 -0.003565 -0.004957 31O 1dyz -0.000510 0.002936 0.001443 -0.001959 0.001631 0.001870 31O 1dx2y2 -0.000210 0.003918 0.000182 -0.002768 -0.001862 0.004371 31O 1dxy -0.002369 0.001575 0.000965 -0.002716 0.002849 0.006850 31O 2dz2 -0.096009 0.084782 -0.084527 0.021068 0.010426 -0.010884 31O 2dxz 0.035634 -0.029734 0.006961 0.065868 0.012878 -0.064665 31O 2dyz 0.023962 -0.113860 -0.075617 -0.132959 -0.079331 0.047314 31O 2dx2y2 -0.032127 -0.101264 -0.141599 -0.172623 -0.161012 0.064473 31O 2dxy 0.053600 -0.056742 0.051083 0.012503 -0.037446 0.045453 31O 1f0 0.003645 0.002557 0.003666 -0.004297 0.006444 0.009258 31O 1f+1 0.001204 -0.001030 0.002227 0.001490 0.001123 0.000945 31O 1f-1 0.002236 -0.000358 0.004292 0.001147 0.000540 -0.001014 31O 1f+2 -0.000492 -0.000010 -0.002061 -0.000389 -0.004717 -0.001681 31O 1f-2 0.001286 -0.002829 0.000959 0.001931 -0.003913 -0.002078 31O 1f+3 -0.004029 -0.001779 -0.008750 -0.007607 -0.005002 0.005303 31O 1f-3 -0.000843 0.004601 0.002284 0.004398 0.000217 0.000339 32O 1s -0.001864 0.001600 0.000202 -0.005724 0.009370 -0.009133 32O 2s -0.005235 0.005155 0.000671 -0.018769 0.028214 -0.028948 32O 3s 0.008495 -0.025704 -0.003589 0.108698 -0.102811 0.144527 32O 4s 0.052663 0.060777 0.007663 -0.107078 -0.102268 -0.126190 32O 5s 0.056322 -0.300097 -0.026341 -0.036553 0.035773 0.355885 32O 1pz 0.117464 -0.009411 0.074186 0.004662 -0.029093 0.034006 32O 1px 0.014093 0.012412 0.028079 -0.098253 0.246000 -0.177224 32O 1py 0.034220 -0.016739 -0.007505 -0.070813 0.025608 -0.006622 32O 2pz -0.056329 -0.036331 0.052852 -0.075163 0.108505 -0.099020 32O 2px -0.016110 -0.000326 0.023357 0.117522 -0.264682 0.183931 32O 2py -0.011315 -0.003864 0.003776 0.114710 -0.140261 0.085966 32O 3pz 0.158362 0.038392 0.100628 -0.003958 -0.045628 0.004852 32O 3px 0.004998 -0.143701 0.012028 -0.142655 0.382030 -0.122282 32O 3py 0.059214 -0.005348 0.006034 -0.060578 -0.034656 -0.112282 32O 1dz2 -0.001842 0.000621 -0.000602 0.000977 -0.000152 -0.001596 32O 1dxz 0.001374 0.000670 0.001061 -0.000886 0.001418 -0.002152 32O 1dyz -0.002062 0.000416 -0.004242 0.001863 -0.001052 0.002918 32O 1dx2y2 0.001058 -0.000850 -0.000013 -0.001021 0.003272 -0.000119 32O 1dxy 0.000231 0.002393 -0.000989 -0.000315 -0.002615 -0.002349 32O 2dz2 0.055727 -0.031496 0.047875 -0.005722 -0.103496 0.065802 32O 2dxz -0.034856 0.016191 -0.073064 0.037947 -0.163791 0.083984 32O 2dyz 0.067206 -0.008485 0.049307 -0.020233 0.050061 -0.007104 32O 2dx2y2 -0.020995 -0.043274 -0.040566 -0.029645 0.087510 0.006509 32O 2dxy 0.010190 0.006792 0.020365 -0.035447 0.019148 -0.065343 32O 1f0 0.003292 -0.000448 0.000470 0.001221 -0.009501 0.001230 32O 1f+1 -0.000950 0.000037 0.001092 -0.001831 0.007079 -0.001096 32O 1f-1 0.005600 -0.003592 0.004248 -0.003759 -0.003471 -0.000833 32O 1f+2 -0.002603 0.000129 -0.000975 -0.001203 0.007801 -0.001634 32O 1f-2 -0.000310 0.002226 -0.006260 0.001842 -0.006220 0.001439 32O 1f+3 0.000266 0.000098 0.001057 -0.001212 0.005644 -0.002166 32O 1f-3 0.000323 0.002273 0.003893 -0.002522 0.005672 -0.006967 33O 1s -0.000428 0.001537 0.003226 -0.005880 0.002010 -0.003428 33O 2s -0.001090 0.006496 0.008383 -0.017925 0.003316 -0.008918 33O 3s 0.007287 -0.057957 -0.009523 0.082076 0.044946 0.008534 33O 4s -0.031307 0.195077 -0.313505 0.036296 -0.516327 0.305240 33O 5s 0.031236 -0.460408 0.533296 0.605537 0.348170 0.369975 33O 1pz -0.033888 -0.025623 0.026985 0.052480 -0.012239 0.026740 33O 1px 0.011643 -0.012607 0.042524 0.023582 0.025746 -0.038556 33O 1py 0.066444 -0.039058 0.139514 0.001382 0.145006 -0.026105 33O 2pz 0.024507 -0.021162 -0.084812 0.060450 -0.054803 0.115870 33O 2px -0.018927 -0.028239 0.063497 -0.144006 0.167535 -0.109437 33O 2py -0.055158 0.057369 -0.139012 0.030752 -0.175250 0.056322 33O 3pz -0.153535 -0.202497 0.272556 -0.155102 0.195190 0.174190 33O 3px 0.044505 0.128683 -0.056398 0.006745 -0.018193 -0.225134 33O 3py 0.123494 -0.003782 0.256713 -0.104866 0.208779 -0.142858 33O 1dz2 -0.001256 -0.002515 -0.001560 -0.001903 0.004683 -0.001417 33O 1dxz -0.000505 0.000084 -0.002746 0.004338 -0.000638 0.004265 33O 1dyz -0.000622 0.001980 -0.001576 0.001320 -0.000509 0.005134 33O 1dx2y2 -0.003741 -0.004648 0.003799 -0.005492 0.002132 -0.005419 33O 1dxy -0.000881 -0.001915 -0.000436 0.000480 -0.000408 0.002363 33O 2dz2 -0.078195 -0.170563 0.085818 0.027366 0.149862 -0.051323 33O 2dxz 0.036302 0.050420 -0.027200 0.015265 -0.003543 -0.041512 33O 2dyz 0.055788 -0.011421 0.138054 0.066288 0.091467 -0.023870 33O 2dx2y2 -0.024593 0.015535 -0.059476 -0.074463 -0.058748 -0.018573 33O 2dxy -0.064331 -0.025667 -0.108076 -0.001285 -0.067055 0.061980 33O 1f0 -0.001465 -0.003953 -0.002703 -0.000140 0.002100 0.000865 33O 1f+1 0.003526 0.010693 -0.004489 -0.004420 -0.007377 -0.004232 33O 1f-1 0.004187 0.006857 -0.001586 -0.003079 -0.000910 0.003599 33O 1f+2 -0.002180 -0.004484 -0.001791 0.006238 -0.004991 0.004618 33O 1f-2 0.000571 0.001142 0.000278 -0.000838 0.001124 -0.002149 33O 1f+3 0.003957 0.003772 -0.001603 0.005239 -0.005836 0.006086 33O 1f-3 0.000151 0.001706 -0.003028 -0.000935 0.000630 -0.002380 34O 1s 0.000352 0.000999 -0.001159 -0.007255 0.001286 0.003552 34O 2s 0.001510 0.004912 -0.001536 -0.021471 0.006785 0.009875 34O 3s -0.008363 -0.059458 -0.024727 0.083143 -0.089771 -0.025240 34O 4s -0.021097 0.302474 0.277349 0.204338 0.463163 -0.247339 34O 5s 0.120772 -0.457856 -0.538886 0.415415 -0.527287 -0.466262 34O 1pz 0.066314 -0.150536 -0.064454 -0.073027 -0.154410 0.040357 34O 1px -0.009738 0.012641 0.000514 0.006627 0.003146 -0.053650 34O 1py 0.006387 0.060671 0.023586 -0.063810 0.026828 0.048135 34O 2pz -0.053322 0.138968 0.080788 0.088488 0.158286 -0.059816 34O 2px 0.016152 0.058534 0.075349 0.217298 0.105617 -0.133372 34O 2py 0.003083 -0.041542 0.023568 0.037480 0.034589 0.018485 34O 3pz 0.127122 -0.239891 -0.046217 -0.184641 -0.121803 0.124546 34O 3px -0.012060 -0.121436 -0.201088 -0.099011 -0.022023 -0.338826 34O 3py 0.087539 0.208111 0.149354 0.161290 0.076223 -0.008121 34O 1dz2 0.004120 0.000364 0.006941 0.005945 0.002455 -0.004201 34O 1dxz 0.001708 0.001203 0.004377 0.002546 0.000233 -0.001940 34O 1dyz 0.000343 -0.001553 -0.001652 -0.002975 0.000439 0.008154 34O 1dx2y2 0.000382 -0.003598 -0.000218 -0.003737 0.004353 0.009361 34O 1dxy -0.000528 -0.001821 0.000531 0.001942 0.002939 -0.001015 34O 2dz2 0.040534 -0.001256 0.096491 0.060969 0.027431 -0.051262 34O 2dxz 0.092760 -0.155249 -0.012943 -0.006604 -0.108587 0.049125 34O 2dyz -0.030373 0.053066 0.010061 -0.037343 0.057351 0.023552 34O 2dx2y2 0.020513 0.001336 0.069969 -0.001754 0.108679 0.007029 34O 2dxy 0.057590 0.113201 0.186781 0.009538 0.170631 -0.012253 34O 1f0 -0.001598 0.000425 -0.001283 0.002168 0.000429 -0.000459 34O 1f+1 -0.001435 0.002645 -0.001231 -0.008787 0.000971 0.012233 34O 1f-1 -0.002875 0.001703 -0.002350 0.000215 -0.000240 0.000089 34O 1f+2 -0.002566 -0.005233 -0.001536 0.001788 -0.002669 0.001934 34O 1f-2 -0.003363 -0.004557 -0.006350 0.001601 -0.003063 0.000548 34O 1f+3 0.000119 -0.000011 -0.000496 -0.005148 -0.002821 0.001515 34O 1f-3 -0.001849 -0.008619 -0.006845 -0.000786 -0.008438 -0.004457 35O 1s -0.000884 0.003528 -0.000977 -0.004984 0.000582 -0.004156 35O 2s -0.003254 0.009630 -0.001448 -0.016151 0.004479 -0.014284 35O 3s 0.022984 -0.024230 -0.025790 0.085639 -0.079321 0.093936 35O 4s -0.002537 -0.223952 0.311881 -0.029177 0.484698 -0.149360 35O 5s -0.253960 0.412861 -0.534254 0.608326 -0.082275 0.311724 35O 1pz 0.002653 -0.023760 -0.058089 0.132118 -0.066221 0.064399 35O 1px 0.035976 -0.011347 0.073640 -0.003191 0.086349 -0.052578 35O 1py -0.056641 0.032405 -0.134821 0.014740 -0.142433 0.106359 35O 2pz 0.009857 0.073437 0.031863 -0.114522 0.021328 -0.018422 35O 2px -0.056848 -0.063531 0.012077 0.111035 0.050909 0.086373 35O 2py 0.032904 -0.100094 0.173215 0.048156 0.236768 -0.098624 35O 3pz 0.076131 -0.041751 -0.196143 0.225540 -0.102411 0.287330 35O 3px -0.012619 0.183324 -0.171183 0.122183 0.330699 0.090347 35O 3py -0.153114 0.045854 -0.306870 0.075232 -0.067134 0.186970 35O 1dz2 0.003581 0.003813 0.002866 0.002346 -0.002671 0.001558 35O 1dxz -0.001246 -0.000424 0.002153 0.000247 -0.003786 0.000452 35O 1dyz -0.000090 -0.002819 0.002645 0.003632 0.001364 0.004734 35O 1dx2y2 0.001913 0.006371 -0.002437 -0.002298 -0.002004 -0.001579 35O 1dxy 0.000553 0.000956 -0.001100 -0.000095 -0.000857 0.000063 35O 2dz2 0.036025 0.096660 0.006061 0.007276 -0.100888 -0.003936 35O 2dxz 0.070329 0.130851 -0.081484 0.109003 -0.171738 0.060562 35O 2dyz 0.005363 0.059597 -0.083644 0.096355 -0.117151 0.097842 35O 2dx2y2 0.073338 0.051689 0.094429 -0.021464 0.106714 -0.049705 35O 2dxy -0.060096 0.021874 -0.103272 0.020098 -0.051260 0.019291 35O 1f0 -0.001105 -0.000693 0.005873 -0.002560 0.006019 -0.003645 35O 1f+1 0.001374 -0.001397 0.003203 -0.003074 0.000048 -0.000205 35O 1f-1 -0.003042 -0.001355 0.000554 0.000514 -0.001182 0.002841 35O 1f+2 0.004614 0.006282 -0.003696 0.001355 -0.006619 0.002013 35O 1f-2 0.000320 0.000156 0.000688 -0.001682 -0.000534 0.000065 35O 1f+3 -0.000446 -0.003746 -0.000609 -0.000943 0.000510 0.001006 35O 1f-3 0.001953 0.004890 -0.001016 -0.006078 -0.003016 -0.005227 426 427 428 429 430 431 2.61384 2.64528 2.64671 2.67015 2.67347 2.68821 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000046 0.007523 -0.002582 0.003243 0.003706 0.009528 0Cu 2s -0.000134 0.003402 0.002690 0.000703 0.000161 -0.008948 0Cu 3s 0.000404 0.108268 -0.030676 0.045377 0.050868 0.114908 0Cu 4s 0.000763 -0.150867 0.007649 -0.057450 -0.052344 -0.036296 0Cu 5s -0.003564 0.077912 0.230803 -0.004746 -0.511687 -0.873142 0Cu 6s -0.072300 0.732016 -0.017646 0.118676 0.391759 0.339391 0Cu 1pz -0.081425 0.014429 0.025327 0.017556 0.039175 -0.043124 0Cu 1px -0.026378 -0.081406 0.008659 -0.021290 0.021708 -0.008182 0Cu 1py -0.005040 -0.038215 0.010683 -0.008695 -0.072735 -0.085046 0Cu 2pz 0.309605 -0.056255 -0.098740 -0.065325 -0.154004 0.163623 0Cu 2px 0.100340 0.314566 -0.033854 0.083073 -0.084975 0.032376 0Cu 2py 0.019329 0.147814 -0.042151 0.033724 0.281636 0.331636 0Cu 3pz -0.469974 0.099702 0.173381 0.084954 0.280480 -0.247056 0Cu 3px -0.153006 -0.525176 0.061447 -0.146132 0.152765 -0.063631 0Cu 3py -0.030534 -0.247043 0.077997 -0.058218 -0.476370 -0.580625 0Cu 1dz2 0.026804 -0.032972 -0.009342 0.012228 0.002016 0.006673 0Cu 1dxz -0.025337 -0.048444 -0.020409 -0.024428 -0.025388 0.020588 0Cu 1dyz -0.001377 -0.007859 -0.031892 0.023247 -0.010483 -0.023734 0Cu 1dx2y2 -0.005042 0.064925 0.000331 0.025067 -0.010057 -0.045460 0Cu 1dxy -0.003255 0.005278 -0.012281 0.009602 0.038994 0.032244 0Cu 2dz2 -0.010407 0.008029 -0.000173 0.006051 -0.000355 0.006495 0Cu 2dxz 0.011519 0.017929 0.011563 0.006118 0.015769 0.005255 0Cu 2dyz 0.011494 -0.009010 0.039405 0.016065 0.012141 0.025905 0Cu 2dx2y2 0.001831 -0.021358 0.010911 -0.012676 0.012271 0.008807 0Cu 2dxy 0.009025 -0.002064 0.016338 0.010632 -0.031831 -0.030959 0Cu 3dz2 -0.096304 0.150951 0.040003 -0.119373 -0.012085 -0.081659 0Cu 3dxz 0.079901 0.188776 0.048451 0.124630 0.085114 -0.175166 0Cu 3dyz -0.073324 0.107960 -0.056051 -0.263534 -0.002829 -0.024618 0Cu 3dx2y2 0.023030 -0.269365 -0.085133 -0.079825 -0.052688 0.230425 0Cu 3dxy -0.046151 -0.013188 -0.033329 -0.132981 -0.064202 -0.026449 0Cu 4pz 0.474592 -0.220283 -0.366073 0.020333 -0.542730 0.575493 0Cu 4px 0.166192 0.881042 -0.176774 0.302760 -0.207528 0.307347 0Cu 4py 0.023442 0.395761 -0.115118 0.177796 1.078680 1.214893 0Cu 4dz2 0.078945 0.197132 0.129939 0.240643 -0.293690 -0.036862 0Cu 4dxz 0.000080 0.271256 -0.025873 0.319493 -0.025712 -0.556879 0Cu 4dyz 0.203586 -0.117239 -0.366067 1.377327 -0.348640 0.216795 0Cu 4dx2y2 0.030413 -0.264091 -0.285081 0.229872 0.531982 0.512720 0Cu 4dxy 0.072889 -0.022834 -0.028419 0.394805 0.428082 -0.022583 0Cu 1f0 -0.000114 -0.003395 0.000599 0.001846 -0.002909 -0.004861 0Cu 1f+1 -0.001326 0.002066 -0.003021 0.001618 0.000782 -0.000319 0Cu 1f-1 0.003962 -0.000778 0.004011 -0.000098 0.002254 -0.003198 0Cu 1f+2 -0.000573 0.003741 0.001249 0.001670 -0.007820 -0.002754 0Cu 1f-2 0.000493 0.002083 -0.000826 -0.002919 -0.001547 -0.007122 0Cu 1f+3 0.000843 0.003243 -0.000598 0.001380 0.001992 0.005124 0Cu 1f-3 -0.000446 0.002299 0.002544 0.002626 0.000495 -0.001242 1Cu 1s -0.000189 -0.007206 -0.003873 -0.002643 0.004527 0.009408 1Cu 2s 0.000219 -0.003676 0.002354 -0.000423 0.000148 -0.008986 1Cu 3s -0.002210 -0.104409 -0.048833 -0.036710 0.062027 0.113196 1Cu 4s 0.000414 0.149324 0.030965 0.046289 -0.064992 -0.034197 1Cu 5s 0.006750 -0.098878 0.213815 -0.090315 -0.496753 -0.877941 1Cu 6s 0.075566 -0.733150 -0.116303 -0.029493 0.403965 0.335993 1Cu 1pz -0.087447 0.016401 -0.021617 0.007451 -0.040578 0.042558 1Cu 1px -0.028322 -0.079939 -0.018274 -0.026332 -0.017036 0.006850 1Cu 1py -0.005836 -0.038867 -0.014122 0.009248 0.071406 0.084037 1Cu 2pz 0.332260 -0.064097 0.084425 -0.025709 0.158739 -0.161448 1Cu 2px 0.107688 0.308822 0.070999 0.102822 0.066731 -0.027200 1Cu 2py 0.022232 0.150145 0.055580 -0.035650 -0.276574 -0.327761 1Cu 3pz -0.502710 0.114869 -0.149604 0.013726 -0.281995 0.243451 1Cu 3px -0.163949 -0.514766 -0.123353 -0.181804 -0.120523 0.054764 1Cu 3py -0.033890 -0.249380 -0.101561 0.058295 0.468758 0.574319 1Cu 1dz2 -0.027391 0.033563 -0.004243 -0.010860 0.004953 0.007153 1Cu 1dxz 0.025467 0.050970 -0.014406 0.017090 -0.030549 0.021981 1Cu 1dyz 0.001225 0.011205 -0.030483 -0.022796 -0.005118 -0.023639 1Cu 1dx2y2 0.004732 -0.064347 -0.007393 -0.026919 -0.006088 -0.045482 1Cu 1dxy 0.003999 -0.004590 -0.012450 0.001219 0.039983 0.032486 1Cu 2dz2 0.010781 -0.008177 -0.001518 -0.005833 0.001416 0.006574 1Cu 2dxz -0.011786 -0.019525 0.008717 -0.001992 0.017558 0.004383 1Cu 2dyz -0.010896 0.003105 0.041211 -0.012455 0.015375 0.026622 1Cu 2dx2y2 -0.001373 0.019762 0.014029 0.016100 0.009420 0.008455 1Cu 2dxy -0.009281 0.000195 0.017073 -0.017686 -0.028961 -0.030998 1Cu 3dz2 0.096361 -0.151766 0.017720 0.108522 -0.042875 -0.085163 1Cu 3dxz -0.077859 -0.193867 0.028403 -0.099103 0.108696 -0.178666 1Cu 3dyz 0.071201 -0.092414 -0.075419 0.240793 -0.061227 -0.029789 1Cu 3dx2y2 -0.023931 0.278047 -0.054947 0.061323 -0.060002 0.233083 1Cu 3dxy 0.043790 0.021932 -0.037187 0.104981 -0.089877 -0.027379 1Cu 4pz 0.543169 -0.252058 0.325089 0.153365 0.505913 -0.558951 1Cu 4px 0.188921 0.857102 0.277910 0.356045 0.143231 -0.292512 1Cu 4py 0.026864 0.408081 0.160003 -0.086184 -1.076299 -1.199147 1Cu 4dz2 -0.083532 -0.204558 0.105601 -0.300265 -0.227143 -0.032778 1Cu 4dxz 0.003259 -0.266000 -0.055692 -0.306678 0.046922 -0.557082 1Cu 4dyz -0.230172 0.167739 -0.357728 -1.462387 0.040204 0.198095 1Cu 4dx2y2 -0.034478 0.285219 -0.244019 -0.115179 0.586442 0.500362 1Cu 4dxy -0.078361 0.026654 -0.033538 -0.298688 0.530458 -0.039385 1Cu 1f0 -0.000133 -0.003313 -0.001076 0.002452 0.002360 0.004885 1Cu 1f+1 -0.001033 0.001647 0.003229 0.001420 -0.001036 0.000360 1Cu 1f-1 0.004592 -0.000144 -0.004240 -0.000734 -0.002190 0.003239 1Cu 1f+2 -0.001208 0.003755 -0.000856 0.003486 0.007332 0.002880 1Cu 1f-2 0.000596 0.001964 0.000999 -0.002570 0.002258 0.007164 1Cu 1f+3 0.001108 0.003156 0.000942 0.000928 -0.002191 -0.005099 1Cu 1f-3 -0.000424 0.002620 -0.002227 0.002513 -0.001053 0.001308 2C 1s -0.002885 -0.000067 -0.000688 -0.000270 0.001601 -0.004483 2C 2s -0.010448 -0.000803 -0.003750 -0.001073 0.005925 -0.014735 2C 3s -0.195065 -0.039502 -0.359586 -0.155052 0.047302 -0.350762 2C 4s 1.483430 0.230181 2.145354 0.793375 -0.470591 2.234679 2C 5s 0.484799 0.015592 1.083665 -1.120784 -0.137185 -1.788967 2C 1pz -0.001847 0.009356 -0.108374 -0.038670 -0.010873 -0.080113 2C 1px 0.051515 -0.029944 0.020674 -0.046148 0.015248 -0.066304 2C 1py -0.173756 -0.043218 -0.085916 -0.032497 0.024433 -0.059087 2C 2pz 1.005527 0.305173 1.004587 0.152733 -0.019296 0.412143 2C 2px 0.751773 -0.539088 0.138574 -0.078031 -0.261002 -0.513640 2C 2py -0.293629 -0.104368 0.123944 -0.045525 -0.051612 0.099117 2C 3pz 0.136188 0.009932 0.376889 -0.260347 -0.101219 -0.309167 2C 3px 0.012296 -0.005792 0.017975 0.085647 -0.102989 0.067021 2C 3py 0.225859 -0.004968 0.312823 -0.125138 -0.030734 -0.207061 2C 1dz2 0.036698 0.000689 0.056976 0.036395 0.015775 0.070364 2C 1dxz 0.056405 -0.003959 0.028828 0.015812 -0.057633 0.045436 2C 1dyz -0.012641 0.028758 0.055173 0.053520 -0.039128 0.171705 2C 1dx2y2 -0.064256 0.021072 -0.059892 -0.022721 0.016111 -0.026789 2C 1dxy -0.012134 -0.044122 -0.024595 -0.022862 -0.034300 -0.044423 2C 2dz2 -0.233065 -0.030349 0.083207 -0.080277 0.061677 -0.042036 2C 2dxz -0.272063 0.045604 -0.172366 0.059357 -0.075815 0.093148 2C 2dyz 0.587476 -0.041895 0.261189 -0.064746 -0.113965 -0.227072 2C 2dx2y2 -0.157604 -0.180046 -0.037460 0.016978 -0.134772 -0.115483 2C 2dxy 0.033487 0.217905 0.106624 0.218250 0.233507 0.393538 2C 1f0 -0.030016 -0.052910 -0.034093 -0.016549 0.040904 -0.005603 2C 1f+1 0.046980 0.026022 -0.001086 -0.002283 -0.040575 -0.012970 2C 1f-1 0.002772 0.030937 0.042176 0.040773 -0.031688 0.107711 2C 1f+2 -0.169124 0.001076 -0.098716 -0.011097 0.018050 -0.033021 2C 1f-2 -0.023923 -0.017022 0.029937 -0.010073 -0.017202 0.021616 2C 1f+3 -0.032883 -0.026899 -0.024250 -0.039835 0.028497 -0.048457 2C 1f-3 0.148529 0.015740 0.087496 0.012904 -0.016507 0.032959 3C 1s -0.001653 -0.000605 0.000428 0.000362 -0.000049 -0.001019 3C 2s -0.006520 -0.001813 0.002969 0.000856 0.000199 -0.003275 3C 3s -0.103710 0.076531 0.486509 -0.058431 -0.013911 -0.086742 3C 4s 0.867638 -0.338542 -2.725351 0.274353 0.105077 0.385505 3C 5s -0.219400 0.224421 -0.418628 -0.959384 0.259550 -1.526703 3C 1pz -0.088021 0.044046 0.094359 -0.015795 -0.035509 -0.025818 3C 1px -0.032787 -0.023151 0.051974 0.024171 0.074416 0.086805 3C 1py -0.014298 -0.018145 -0.136532 0.014818 0.030051 0.040622 3C 2pz -0.096925 0.206340 -0.225263 0.023249 0.102884 0.001214 3C 2px -0.025413 -0.433747 -0.263580 0.064192 0.108344 -0.188940 3C 2py -0.620970 0.120449 1.003655 0.105645 -0.003018 0.337638 3C 3pz 0.036090 -0.017247 -0.184686 -0.109418 -0.020360 -0.240355 3C 3px -0.004675 0.052876 -0.085747 -0.210026 -0.056800 -0.184468 3C 3py 0.062836 -0.023114 0.250601 0.165199 -0.055150 0.316830 3C 1dz2 -0.000098 0.019530 -0.014209 -0.005521 -0.022611 0.000270 3C 1dxz 0.015711 -0.049469 -0.076436 0.029862 0.008170 0.022600 3C 1dyz -0.002017 -0.003867 0.080335 -0.031623 -0.022817 -0.093893 3C 1dx2y2 -0.039525 -0.005537 0.095898 -0.005899 0.008000 -0.065526 3C 1dxy -0.015644 0.004739 0.043904 -0.014406 0.047511 0.031548 3C 2dz2 0.144436 -0.184667 0.094742 0.094650 0.120092 -0.064948 3C 2dxz 0.114975 0.190296 -0.015883 -0.096892 -0.110064 -0.022553 3C 2dyz -0.262209 0.120199 0.250484 0.039230 -0.027680 0.106846 3C 2dx2y2 0.116645 0.069588 -0.042921 -0.093344 -0.211458 0.018684 3C 2dxy -0.086851 -0.004794 0.067446 0.109773 0.160799 0.331884 3C 1f0 0.016451 0.018833 0.026618 -0.025197 -0.022171 -0.057919 3C 1f+1 0.078186 -0.035715 -0.104548 0.021033 0.011378 0.022109 3C 1f-1 -0.055900 -0.018512 0.048331 0.010649 0.025545 0.019347 3C 1f+2 -0.001285 -0.012487 0.071973 0.003737 0.013811 -0.040735 3C 1f-2 -0.081442 0.044824 0.081367 -0.018590 -0.009573 -0.004225 3C 1f+3 0.037095 0.026919 -0.030645 -0.007941 -0.034563 -0.059983 3C 1f-3 -0.011604 -0.002982 -0.008469 -0.002311 -0.004805 -0.026476 4C 1s 0.013881 0.004789 -0.000118 -0.001752 -0.003979 -0.004098 4C 2s 0.041629 0.014513 -0.005901 -0.008965 -0.011142 -0.023405 4C 3s -0.277743 -0.219520 0.406981 0.100038 0.060662 0.522053 4C 4s 0.011612 0.854804 -1.907266 0.030734 0.043122 -1.808176 4C 5s -0.216028 0.192902 -0.450677 0.576909 0.306644 0.430856 4C 1pz -0.164552 -0.056022 -0.028071 -0.012777 0.040521 -0.011629 4C 1px -0.033351 0.046852 -0.027543 0.009160 0.027071 0.044565 4C 1py -0.089155 -0.015623 -0.038439 0.011389 0.022727 0.010130 4C 2pz 1.080725 0.371344 0.549687 0.325749 -0.345823 0.353045 4C 2px 0.187155 0.018716 0.094592 -0.070206 0.335529 -0.164710 4C 2py 0.529057 0.208067 0.396232 0.129040 -0.013191 0.156776 4C 3pz 0.462987 0.053355 1.324656 -0.260571 -0.276182 -0.604064 4C 3px -0.001547 -0.169402 0.294587 -0.580446 0.602414 -0.082713 4C 3py 0.274013 0.084995 0.841045 -0.403385 -0.064907 -0.321185 4C 1dz2 0.039979 -0.010463 0.122260 0.047539 0.029759 0.118912 4C 1dxz -0.021021 0.032386 0.036277 0.037186 -0.070252 0.045721 4C 1dyz 0.101772 0.019256 0.073052 0.014085 -0.099066 0.081006 4C 1dx2y2 0.041789 0.011414 0.060353 -0.001109 -0.050459 -0.046760 4C 1dxy 0.064172 0.031108 0.061324 0.008334 0.058540 0.073074 4C 2dz2 -0.471239 0.029954 -0.328958 -0.065973 -0.017082 -0.192836 4C 2dxz -0.240389 -0.286193 -0.324967 0.069238 0.162375 -0.077155 4C 2dyz -0.251474 0.004832 -0.434853 -0.041943 0.246161 -0.245479 4C 2dx2y2 0.206964 0.038209 0.088786 0.022389 0.155566 0.042812 4C 2dxy 0.075188 -0.058338 -0.240401 -0.006950 -0.322033 -0.372193 4C 1f0 -0.024917 -0.019254 0.001636 0.010042 0.030058 -0.027318 4C 1f+1 0.024928 0.008876 0.038722 -0.024742 -0.006367 -0.004662 4C 1f-1 -0.026589 0.000749 -0.024634 -0.054140 0.038720 -0.073533 4C 1f+2 -0.063450 0.008398 -0.022927 -0.003581 0.025754 0.014236 4C 1f-2 -0.006004 -0.039266 -0.051968 -0.021314 -0.030794 -0.051205 4C 1f+3 -0.000430 0.033072 -0.017229 0.005753 -0.045377 -0.007001 4C 1f-3 0.050867 0.039015 0.020153 0.003357 -0.022931 0.047626 5C 1s 0.006413 -0.002068 0.002193 -0.001249 -0.002923 -0.002953 5C 2s 0.019070 -0.005651 0.016444 -0.005006 -0.008976 -0.014208 5C 3s -0.185770 0.058638 -0.626086 -0.022788 0.097649 0.173388 5C 4s 0.342707 -0.227805 2.630714 0.407536 -0.334984 -0.255760 5C 5s 0.325677 -0.141223 0.158323 0.384496 0.044796 0.931628 5C 1pz -0.054315 -0.006471 0.028704 -0.011152 0.035830 0.028637 5C 1px -0.034785 0.062161 -0.007548 0.003872 -0.049396 -0.000178 5C 1py 0.093654 -0.015261 -0.029527 0.001315 -0.020915 -0.038938 5C 2pz 0.357541 -0.094727 -0.360905 0.039099 -0.061281 -0.118299 5C 2px 0.326065 -0.163135 -0.306177 0.308284 -0.023606 0.002341 5C 2py -0.709577 0.231293 0.568697 -0.103921 0.014904 0.188486 5C 3pz 0.007414 0.133399 -0.542751 -0.351726 0.272736 -0.455543 5C 3px 0.060302 -0.214869 -0.617626 0.299413 0.064980 0.046423 5C 3py 0.157239 -0.029084 1.024057 0.611584 -0.275985 0.748501 5C 1dz2 -0.046671 -0.005848 0.144369 0.001631 0.021706 -0.021538 5C 1dxz -0.010786 0.005552 -0.025331 0.034353 0.014078 0.090122 5C 1dyz -0.067297 0.033712 0.102475 -0.008413 -0.003016 -0.017222 5C 1dx2y2 -0.021065 0.020677 0.119787 -0.015152 0.022380 -0.051244 5C 1dxy -0.027764 -0.037138 0.029502 -0.016470 0.006941 0.019761 5C 2dz2 0.053807 0.042319 -0.320473 0.009411 0.038502 0.312175 5C 2dxz -0.150421 -0.032879 0.178670 -0.047813 -0.163857 -0.264816 5C 2dyz 0.050011 -0.060291 -0.486294 -0.078379 -0.069356 -0.130570 5C 2dx2y2 0.392879 -0.103912 -0.303661 0.002700 -0.078841 -0.361928 5C 2dxy 0.173657 0.074786 -0.175624 0.042999 0.186333 -0.067351 5C 1f0 0.020632 -0.051863 -0.064395 0.005532 0.029452 0.056010 5C 1f+1 0.006187 0.008298 -0.020823 -0.009238 -0.027116 -0.003386 5C 1f-1 -0.032321 -0.000884 0.026627 -0.024770 -0.030991 -0.032368 5C 1f+2 0.023928 0.013354 -0.036989 0.031875 -0.023441 -0.029151 5C 1f-2 -0.010684 0.025900 0.006625 0.038881 0.017174 0.047941 5C 1f+3 0.007715 0.002772 -0.006454 0.012072 -0.017923 -0.044147 5C 1f-3 -0.011681 -0.015895 0.034468 0.032294 -0.005410 -0.009605 6C 1s -0.006393 0.001904 0.002449 0.000616 -0.002772 -0.002965 6C 2s -0.018881 0.003969 0.016983 0.003033 -0.008860 -0.014222 6C 3s 0.176594 0.015708 -0.631473 0.044794 0.078204 0.175034 6C 4s -0.307925 -0.087138 2.666448 -0.502440 -0.187834 -0.270662 6C 5s -0.330819 0.113664 0.189200 -0.410445 0.149492 0.924894 6C 1pz -0.054680 -0.001894 -0.029088 -0.017134 -0.030353 -0.028646 6C 1px -0.032423 0.058823 0.014473 0.018145 0.049325 0.002514 6C 1py 0.092739 -0.018524 0.027623 0.000674 0.017793 0.037798 6C 2pz 0.358021 -0.142426 0.337317 0.031175 0.039315 0.111657 6C 2px 0.322062 -0.181035 0.297849 0.286616 -0.070924 -0.005260 6C 2py -0.705284 0.295534 -0.526603 -0.058435 0.031314 -0.176769 6C 3pz 0.020949 0.072399 0.562179 -0.435381 -0.191632 0.451652 6C 3px 0.095424 -0.276865 0.583627 0.262111 -0.152508 -0.039550 6C 3py 0.124027 0.087735 -1.032017 0.695786 0.135760 -0.735489 6C 1dz2 0.048405 -0.012883 0.144658 0.001568 0.018559 -0.019896 6C 1dxz 0.010965 -0.003588 -0.027231 -0.030902 0.022794 0.088038 6C 1dyz 0.068740 -0.045392 0.096948 0.005486 -0.007890 -0.016892 6C 1dx2y2 0.022699 -0.035433 0.114862 0.018966 0.017719 -0.051359 6C 1dxy 0.029022 0.032298 0.031959 0.016677 0.003762 0.019286 6C 2dz2 -0.066434 -0.000762 -0.314358 -0.005479 0.034443 0.311508 6C 2dxz 0.156787 0.018835 0.169920 -0.009469 -0.163831 -0.271430 6C 2dyz -0.045511 0.116975 -0.486766 0.075910 -0.078246 -0.131257 6C 2dx2y2 -0.376727 0.133327 -0.301820 0.019048 -0.056501 -0.362156 6C 2dxy -0.189284 -0.053322 -0.162829 0.020140 0.178509 -0.057931 6C 1f0 0.020189 -0.058798 0.056743 -0.001508 -0.032059 -0.055655 6C 1f+1 0.007891 0.005659 0.021754 -0.002199 0.027197 0.004586 6C 1f-1 -0.032967 0.001746 -0.026033 -0.015084 0.037677 0.032352 6C 1f+2 0.023135 0.007903 0.037584 0.034710 0.013917 0.030131 6C 1f-2 -0.009378 0.027245 -0.004703 0.035026 -0.023463 -0.048562 6C 1f+3 0.005769 0.001024 0.007143 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0.122152 0.132459 -0.086794 -0.041148 32O 2dxy -0.029934 0.139094 -0.181790 -0.227146 -0.030848 0.091439 32O 1f0 0.003250 -0.024456 0.002348 0.002456 0.034412 -0.011060 32O 1f+1 -0.004226 0.016524 -0.007401 -0.008244 -0.020084 0.006551 32O 1f-1 0.003720 -0.025199 -0.017908 -0.027277 0.054037 -0.022076 32O 1f+2 -0.001905 0.013333 0.003877 0.002881 -0.024515 0.006156 32O 1f-2 0.006107 -0.030300 0.041278 0.056175 0.011931 -0.003177 32O 1f+3 -0.002133 0.002890 -0.004445 -0.006380 -0.005411 -0.002870 32O 1f-3 -0.003919 0.014698 -0.020659 -0.026102 -0.002239 0.006544 33O 1s -0.004486 0.001575 0.000840 0.002990 -0.002099 0.001708 33O 2s -0.014374 0.006625 0.002760 0.009106 -0.007629 0.004646 33O 3s 0.080310 -0.080318 -0.017926 -0.046970 0.054478 -0.011817 33O 4s 0.001475 0.419655 -0.072318 -0.024163 -0.115156 -0.108873 33O 5s 0.470592 -0.041783 0.145116 0.158687 0.670817 0.321876 33O 1pz 0.049409 0.004395 0.001906 -0.009160 0.120952 0.127427 33O 1px -0.006037 0.011934 -0.001622 0.027084 0.115306 0.054823 33O 1py 0.048951 -0.084124 -0.038474 0.029117 -0.056817 0.004199 33O 2pz 0.071612 0.074646 -0.043479 0.013699 -0.183696 -0.199499 33O 2px -0.046038 -0.111545 -0.004955 -0.015003 -0.184849 -0.088678 33O 2py -0.015036 0.119323 0.054390 -0.018890 0.148434 0.038731 33O 3pz 0.161550 0.305831 0.071827 0.323532 0.344896 0.434237 33O 3px -0.267376 -0.295577 -0.051003 -0.493182 -0.106378 -0.073455 33O 3py 0.048168 0.032367 0.043616 0.057089 0.145480 0.145564 33O 1dz2 0.003128 -0.006624 -0.002102 0.000413 -0.007076 0.001905 33O 1dxz 0.008723 0.004191 -0.001924 -0.002857 -0.004255 0.001138 33O 1dyz 0.007526 -0.000530 -0.005895 0.001800 0.002014 0.013968 33O 1dx2y2 -0.005428 -0.000066 0.006079 0.002855 -0.000030 -0.006746 33O 1dxy 0.004573 0.003979 0.000020 0.001406 -0.003151 -0.001528 33O 2dz2 0.021408 -0.134317 0.002109 -0.013523 -0.088717 0.006027 33O 2dxz 0.028293 0.061536 -0.001273 -0.025201 -0.061525 -0.034076 33O 2dyz 0.064950 -0.078182 0.044542 0.047127 0.111376 0.157719 33O 2dx2y2 -0.067557 0.014844 0.074395 0.033807 -0.060253 -0.040789 33O 2dxy 0.029584 0.072090 0.004228 0.004649 -0.119911 -0.053204 33O 1f0 0.003746 -0.001787 -0.006696 0.000892 -0.006319 -0.012747 33O 1f+1 -0.007028 -0.001078 0.003367 -0.002838 0.001616 0.010298 33O 1f-1 0.002718 -0.003354 -0.004056 0.003640 -0.000858 0.006712 33O 1f+2 0.003244 0.006560 0.006288 -0.001603 -0.003863 -0.005892 33O 1f-2 -0.001983 0.003226 -0.001546 -0.004808 -0.008640 0.007356 33O 1f+3 0.009068 0.007163 0.001983 -0.000363 0.004991 0.005923 33O 1f-3 -0.002950 0.002009 -0.007837 0.000724 -0.009149 -0.002310 34O 1s -0.003038 -0.004721 -0.001084 0.000558 0.001802 0.000875 34O 2s -0.009634 -0.015999 -0.004142 0.001246 0.005763 0.004052 34O 3s 0.047819 0.116369 0.038502 0.000925 -0.039894 -0.045606 34O 4s 0.028984 -0.319286 -0.028797 -0.096885 0.205236 0.231367 34O 5s 0.421651 0.212938 -0.303403 0.247532 -0.574160 0.233297 34O 1pz 0.050509 -0.014573 0.036597 0.022229 0.020493 -0.013011 34O 1px 0.014769 0.004774 -0.024709 0.000680 0.011665 0.059882 34O 1py -0.014837 -0.051394 -0.008118 -0.006358 0.008270 0.057644 34O 2pz -0.043568 0.014618 -0.022821 -0.012976 -0.058049 -0.033812 34O 2px 0.085194 -0.047690 -0.034702 0.017550 -0.008626 0.050234 34O 2py -0.044228 0.078824 0.019206 0.003341 0.021037 -0.140894 34O 3pz -0.038583 -0.007705 0.034647 -0.174976 0.181465 -0.177308 34O 3px 0.326902 -0.297348 -0.071709 0.572527 0.177930 -0.014182 34O 3py -0.162053 0.036139 -0.078671 -0.065057 -0.405402 0.157965 34O 1dz2 0.002731 -0.000485 0.003813 -0.002180 -0.000507 -0.000959 34O 1dxz 0.002481 0.004362 0.002477 0.002737 0.005225 0.003537 34O 1dyz -0.007074 0.001082 -0.001469 -0.004995 -0.005387 -0.006162 34O 1dx2y2 -0.002717 0.000461 0.003449 0.002822 -0.000438 -0.012824 34O 1dxy -0.001730 -0.004466 -0.001121 -0.005601 -0.007723 -0.007191 34O 2dz2 0.034434 -0.051341 0.098579 -0.051313 0.026542 -0.052073 34O 2dxz 0.013822 0.054961 0.048325 -0.018306 -0.062987 -0.103325 34O 2dyz -0.059615 0.004836 0.049121 -0.051604 0.072317 0.026850 34O 2dx2y2 0.026210 0.025428 0.049081 0.088656 0.080766 -0.108080 34O 2dxy -0.050668 -0.120442 0.020658 -0.026563 0.045326 -0.067636 34O 1f0 -0.002058 -0.001635 -0.000143 -0.005904 -0.001719 0.003481 34O 1f+1 -0.005932 0.005045 0.003956 0.000045 0.003706 0.003145 34O 1f-1 -0.000825 0.000184 -0.001130 0.000428 -0.001726 0.002020 34O 1f+2 -0.001015 0.000161 0.006405 0.001026 -0.008892 -0.016263 34O 1f-2 -0.001721 -0.000627 -0.005873 -0.007482 -0.004564 -0.003198 34O 1f+3 0.000851 0.005234 0.008979 0.003543 0.005284 0.000829 34O 1f-3 0.005261 0.004079 0.004925 0.004135 -0.003468 -0.003909 35O 1s -0.004189 -0.004920 0.003529 0.001943 0.001252 0.000853 35O 2s -0.012530 -0.017613 0.011480 0.006776 0.005680 0.003118 35O 3s 0.053517 0.145113 -0.078196 -0.052344 -0.052349 -0.019048 35O 4s 0.147053 -0.473584 0.141191 0.159639 0.184948 -0.128909 35O 5s 0.261515 0.940505 -0.139256 -0.013824 -0.578904 1.565591 35O 1pz 0.093997 0.030352 -0.003323 -0.030272 -0.082647 -0.059566 35O 1px 0.032313 0.001585 0.067658 0.043738 0.027399 0.074405 35O 1py 0.026122 0.051559 -0.083556 -0.039049 0.004899 -0.019484 35O 2pz -0.047166 0.001672 -0.041862 0.046787 0.152677 0.115024 35O 2px 0.084851 -0.029498 -0.037350 -0.000749 -0.006102 0.015815 35O 2py 0.042331 -0.056709 0.116465 0.041949 -0.069800 0.046173 35O 3pz 0.134454 -0.035865 0.096715 -0.090716 -0.272180 -0.639076 35O 3px 0.124558 0.279395 0.232787 -0.221258 -0.375049 0.384034 35O 3py 0.129783 -0.059691 0.116542 -0.070412 -0.297389 -0.219067 35O 1dz2 0.008848 0.001777 -0.000841 0.000145 0.010011 0.005723 35O 1dxz -0.000844 0.004107 0.001157 0.000451 0.006274 -0.002277 35O 1dyz 0.005119 0.005802 0.002759 -0.003371 -0.002992 -0.004315 35O 1dx2y2 -0.005189 -0.002937 0.004031 0.002911 -0.000873 0.002109 35O 1dxy -0.005726 0.002392 0.006442 -0.000106 -0.006260 -0.004260 35O 2dz2 0.018041 -0.033964 -0.027145 -0.046095 0.140972 0.160860 35O 2dxz 0.004081 0.102787 -0.069917 -0.030588 0.056044 0.041040 35O 2dyz 0.012183 0.090952 -0.014249 -0.113479 -0.065354 0.113702 35O 2dx2y2 -0.020269 0.030267 0.124700 0.078267 0.081396 0.043877 35O 2dxy -0.083945 0.087887 0.051280 -0.043114 -0.160868 0.011194 35O 1f0 -0.003015 -0.006497 0.007190 -0.004836 -0.002048 0.008727 35O 1f+1 0.001375 0.003194 -0.003505 0.004316 0.004681 -0.012078 35O 1f-1 0.003059 0.003644 0.003597 -0.001174 0.002324 -0.007765 35O 1f+2 0.001927 -0.000418 -0.002353 0.004836 0.009140 0.007309 35O 1f-2 0.000054 0.006526 -0.003603 0.004820 0.007126 -0.009447 35O 1f+3 -0.002153 0.004503 -0.000155 -0.005435 -0.008378 -0.011423 35O 1f-3 -0.012635 0.002140 -0.003530 -0.000556 0.000843 -0.003533 432 433 434 435 436 437 2.70163 2.70726 2.71200 2.71935 2.72483 2.73149 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000597 -0.001957 -0.000351 0.000928 -0.002188 0.001087 0Cu 2s 0.001396 -0.001312 0.003204 0.000482 0.004007 -0.000753 0Cu 3s 0.010517 -0.028810 0.000619 0.013416 -0.023127 0.013635 0Cu 4s -0.023167 0.049514 -0.030529 -0.023121 -0.015135 -0.002326 0Cu 5s -0.066750 0.034379 0.037710 -0.033212 0.261719 -0.057429 0Cu 6s 0.108254 0.176864 0.045783 -0.172395 -0.086796 0.245181 0Cu 1pz -0.058580 -0.029645 -0.066481 0.019513 -0.019247 -0.045709 0Cu 1px -0.022883 0.021720 -0.031969 -0.003332 -0.021785 -0.009611 0Cu 1py -0.005176 0.035564 0.004041 -0.030122 -0.028011 -0.035413 0Cu 2pz 0.227434 0.115348 0.259280 -0.075283 0.074481 0.175863 0Cu 2px 0.087980 -0.084836 0.122778 0.013610 0.082372 0.037877 0Cu 2py 0.022669 -0.134804 -0.012463 0.114374 0.109739 0.135616 0Cu 3pz -0.388300 -0.198888 -0.454464 0.123085 -0.125353 -0.284355 0Cu 3px -0.142161 0.151399 -0.197686 -0.030945 -0.120854 -0.068241 0Cu 3py -0.060333 0.198751 -0.004949 -0.171222 -0.195254 -0.212958 0Cu 1dz2 -0.005775 -0.031827 -0.038709 -0.071812 0.011959 -0.000753 0Cu 1dxz 0.021890 -0.004869 0.007758 -0.034356 -0.012035 0.024012 0Cu 1dyz 0.039193 -0.015159 -0.066229 -0.028131 0.046688 0.008222 0Cu 1dx2y2 0.015672 -0.058397 0.005539 -0.035539 0.011403 -0.012021 0Cu 1dxy 0.036793 -0.014599 -0.006974 -0.016357 0.023971 0.035495 0Cu 2dz2 0.005691 0.018101 -0.005285 0.034317 0.023130 0.011725 0Cu 2dxz -0.013271 0.007885 -0.010440 0.034554 0.000584 -0.027777 0Cu 2dyz -0.019525 -0.027964 -0.017505 -0.042805 0.050518 0.016058 0Cu 2dx2y2 -0.000549 0.036988 -0.005006 0.024441 0.010937 0.015685 0Cu 2dxy -0.025460 -0.008249 -0.022579 -0.008609 0.021563 -0.028909 0Cu 3dz2 0.040740 0.083512 0.261922 0.233964 -0.240743 -0.066862 0Cu 3dxz -0.065492 -0.008946 0.014990 -0.010842 0.073536 0.014496 0Cu 3dyz -0.051688 0.279014 0.485695 0.467327 -0.678217 -0.168508 0Cu 3dx2y2 -0.099001 0.118073 -0.029654 0.080618 -0.143145 -0.029657 0Cu 3dxy -0.040318 0.138081 0.172928 0.156955 -0.313078 -0.067134 0Cu 4pz 0.820504 0.391591 1.029318 -0.192234 0.340911 0.463455 0Cu 4px 0.324724 -0.416753 0.454982 0.166979 0.187398 0.088741 0Cu 4py 0.041910 -0.165029 -0.164703 0.215219 0.350433 0.266358 0Cu 4dz2 -0.238393 -0.042893 0.419903 0.089797 0.285143 -0.029678 0Cu 4dxz -0.236498 -0.267316 -0.171083 0.034246 -0.072380 0.044191 0Cu 4dyz -1.542898 0.718856 1.008003 0.486777 0.851910 0.460639 0Cu 4dx2y2 -0.194454 0.572447 0.100666 -0.405947 0.172955 0.393124 0Cu 4dxy -0.320032 0.995298 0.524743 -0.280854 0.081855 0.639253 0Cu 1f0 -0.003238 0.000647 -0.000424 -0.000022 0.000180 0.000600 0Cu 1f+1 -0.001926 -0.000486 -0.000345 0.001869 -0.001516 -0.000610 0Cu 1f-1 -0.008601 -0.002469 -0.007431 0.000269 0.000099 0.002450 0Cu 1f+2 0.002603 -0.002160 0.001847 0.000262 -0.000530 0.000796 0Cu 1f-2 0.001253 -0.000006 -0.004146 0.004185 -0.008256 -0.000653 0Cu 1f+3 -0.001780 -0.002827 -0.000147 0.001300 0.001834 0.000411 0Cu 1f-3 -0.002973 -0.000526 -0.000620 -0.002101 0.001381 0.001137 1Cu 1s 0.000441 0.002112 -0.000754 -0.000525 -0.002127 -0.000406 1Cu 2s 0.001272 0.001802 0.003013 -0.000946 0.003906 -0.000019 1Cu 3s 0.008182 0.031756 -0.005192 -0.008687 -0.022457 -0.005634 1Cu 4s -0.019283 -0.057060 -0.021717 0.022651 -0.014587 0.001985 1Cu 5s -0.059810 -0.036223 0.047763 0.005230 0.253689 -0.027448 1Cu 6s 0.105632 -0.164710 0.067115 0.177318 -0.073378 -0.199573 1Cu 1pz 0.058798 -0.017157 0.068516 0.012552 0.020668 -0.039579 1Cu 1px 0.019824 0.026289 0.028180 -0.007093 0.022407 -0.011796 1Cu 1py 0.000419 0.035237 -0.011924 -0.029946 0.024177 -0.049280 1Cu 2pz -0.228473 0.066746 -0.267242 -0.048138 -0.079948 0.151305 1Cu 2px -0.076109 -0.102343 -0.107966 0.028008 -0.084698 0.045683 1Cu 2py -0.004503 -0.134181 0.042455 0.113982 -0.095116 0.189095 1Cu 3pz 0.391862 -0.114709 0.468505 0.075599 0.134159 -0.236046 1Cu 3px 0.121867 0.179242 0.171202 -0.053712 0.123903 -0.075763 1Cu 3py 0.032332 0.203072 -0.040342 -0.172951 0.172681 -0.301049 1Cu 1dz2 -0.009810 0.025139 -0.039448 0.071946 0.019571 0.002792 1Cu 1dxz 0.019415 0.007634 0.008676 0.034554 -0.007838 -0.021585 1Cu 1dyz 0.037904 0.007973 -0.066204 0.024395 0.049839 0.006028 1Cu 1dx2y2 0.008891 0.060307 0.000996 0.034203 0.016296 0.013352 1Cu 1dxy 0.034221 0.015764 -0.009515 0.014011 0.024781 -0.028775 1Cu 2dz2 0.007991 -0.018761 -0.004495 -0.037421 0.019388 -0.004012 1Cu 2dxz -0.010646 -0.009841 -0.010978 -0.032856 -0.003343 0.023991 1Cu 2dyz -0.023711 0.020695 -0.018831 0.035668 0.053882 -0.004964 1Cu 2dx2y2 0.003296 -0.037996 -0.002493 -0.025334 0.007064 -0.014419 1Cu 2dxy -0.025323 0.002210 -0.021570 0.006277 0.023012 0.030189 1Cu 3dz2 0.050068 -0.033083 0.262116 -0.208917 -0.265018 -0.005247 1Cu 3dxz -0.065121 0.002583 0.014826 -0.001276 0.071705 -0.001620 1Cu 3dyz -0.017574 -0.181303 0.494867 -0.382598 -0.721128 -0.016664 1Cu 3dx2y2 -0.081971 -0.127141 -0.019453 -0.063161 -0.150306 0.003987 1Cu 3dxy -0.026397 -0.103990 0.183107 -0.121518 -0.325884 0.006902 1Cu 4pz -0.833468 0.208628 -1.053115 -0.086500 -0.349772 0.398770 1Cu 4px -0.279948 -0.485811 -0.379981 0.210762 -0.183385 0.080541 1Cu 4py -0.016273 -0.151588 0.208631 0.203647 -0.314680 0.460264 1Cu 4dz2 -0.218326 0.057012 0.391503 -0.156639 0.281528 0.111091 1Cu 4dxz -0.250308 0.232145 -0.210125 -0.022758 -0.064507 -0.033097 1Cu 4dyz -1.395787 -0.789229 1.018084 -0.719566 0.800110 -0.196801 1Cu 4dx2y2 -0.159919 -0.566359 0.181204 0.382881 0.192656 -0.378102 1Cu 4dxy -0.234545 -0.962031 0.631411 0.206229 0.074688 -0.406728 1Cu 1f0 0.003036 0.001111 0.000396 0.000331 -0.000083 -0.000625 1Cu 1f+1 0.001917 -0.000399 0.000533 0.001625 0.001695 -0.000040 1Cu 1f-1 0.008840 -0.000680 0.007856 0.000059 -0.000027 0.002613 1Cu 1f+2 -0.002470 -0.002421 -0.001504 0.000569 0.000536 -0.001031 1Cu 1f-2 -0.001218 0.000008 0.004333 0.002736 0.008623 0.000494 1Cu 1f+3 0.002063 -0.002564 0.000639 0.001447 -0.001833 0.001058 1Cu 1f-3 0.003033 0.000025 0.000602 -0.001664 -0.001606 -0.000162 2C 1s 0.006586 -0.000338 0.001451 0.000022 -0.001809 0.012406 2C 2s 0.022189 -0.001218 0.005224 0.000167 -0.005166 0.043311 2C 3s 0.300869 -0.107890 -0.144161 0.017939 0.016346 -0.141119 2C 4s -2.469103 0.599338 1.142642 -0.082949 -0.279200 -0.426200 2C 5s 0.598568 -1.363346 1.797176 1.008965 -1.505340 1.722188 2C 1pz 0.102688 -0.016397 -0.023331 -0.014043 -0.008909 -0.081367 2C 1px -0.068474 0.032804 -0.071625 0.037754 -0.028129 -0.023936 2C 1py 0.062900 -0.018905 -0.093263 0.004978 0.012292 -0.054621 2C 2pz -0.753912 0.145656 1.388302 0.334908 -0.309852 1.548960 2C 2px -0.332979 -0.489668 0.576989 -0.623404 -0.223101 0.376547 2C 2py -0.260786 -0.230438 0.540808 -0.055570 -0.068091 1.061367 2C 3pz -0.004066 -0.211959 0.355782 0.265132 -0.340527 0.277614 2C 3px 0.057595 -0.162360 0.108956 -0.039049 0.007307 0.067081 2C 3py 0.009728 -0.188949 0.307555 0.086161 -0.249471 0.222967 2C 1dz2 -0.094551 -0.003253 -0.076925 -0.044093 -0.000873 -0.141973 2C 1dxz 0.000046 0.041072 0.045353 0.031455 0.010094 -0.077904 2C 1dyz -0.079540 0.071830 -0.082183 0.014039 0.032920 -0.232411 2C 1dx2y2 0.080035 -0.015475 0.032521 0.059355 0.010557 0.081361 2C 1dxy -0.011110 -0.037688 -0.012014 -0.049151 -0.008338 -0.021919 2C 2dz2 -0.126936 0.037196 0.124313 0.181203 -0.053573 0.462890 2C 2dxz 0.176463 -0.190953 0.228318 -0.147532 0.025614 0.242044 2C 2dyz -0.176688 -0.116442 0.584312 -0.041333 -0.142225 0.772987 2C 2dx2y2 0.006522 -0.068408 -0.101402 -0.159573 0.023703 -0.231679 2C 2dxy 0.075451 0.025558 0.151063 0.099016 0.112502 0.095043 2C 1f0 -0.010805 -0.058873 -0.083102 -0.052296 0.030380 0.006760 2C 1f+1 0.036257 0.053407 0.037745 0.033284 -0.010733 0.006864 2C 1f-1 -0.052521 0.002887 -0.011224 0.002859 0.028684 -0.057516 2C 1f+2 0.116689 -0.009918 -0.060011 0.020060 0.047777 0.043049 2C 1f-2 -0.046879 0.043946 -0.034645 0.020456 0.010756 -0.045432 2C 1f+3 0.011413 0.003697 -0.025577 0.008584 -0.017758 0.029589 2C 1f-3 -0.087997 0.018800 0.049436 -0.001113 -0.029797 -0.052191 3C 1s -0.004496 0.001385 0.003513 -0.007244 0.013088 -0.004551 3C 2s -0.015079 0.004637 0.011413 -0.024533 0.043937 -0.016924 3C 3s -0.236782 0.044447 0.249513 -0.023816 -0.045521 0.063282 3C 4s 1.946472 -0.352848 -2.128000 0.746444 -0.533824 0.123162 3C 5s -0.020358 0.892637 -0.352044 -2.081893 3.933389 -0.017486 3C 1pz -0.075108 -0.014928 0.063950 0.025290 -0.052392 0.008689 3C 1px -0.038621 -0.000100 0.037717 -0.047136 -0.002180 0.016769 3C 1py 0.067959 -0.019144 -0.054012 -0.025252 0.022810 -0.033127 3C 2pz 0.379426 -0.069284 -0.216191 -0.736985 0.709846 -0.274749 3C 2px -0.362131 0.611891 -0.699201 0.349815 0.431806 -0.197621 3C 2py -1.015719 -0.064664 1.088612 0.759676 -1.612117 0.681917 3C 3pz 0.011578 0.091312 -0.175126 -0.321330 0.479057 -0.028863 3C 3px 0.100027 0.053782 -0.000244 0.012677 0.322287 -0.042368 3C 3py -0.022234 -0.203691 0.165945 0.409578 -0.772712 -0.049463 3C 1dz2 0.044587 -0.024062 0.036030 -0.025987 0.039911 -0.029485 3C 1dxz -0.010995 0.021897 -0.058329 0.127090 -0.084077 0.026214 3C 1dyz -0.039279 0.015305 -0.006656 -0.122756 0.185411 -0.099670 3C 1dx2y2 -0.077963 0.044184 0.000094 -0.091455 0.125915 -0.054612 3C 1dxy -0.028285 0.086166 0.040264 -0.034935 0.182299 -0.041568 3C 2dz2 -0.244710 0.123866 -0.231565 0.091616 -0.131983 0.078509 3C 2dxz 0.303893 -0.027070 0.200577 -0.273700 0.359217 -0.066009 3C 2dyz -0.233933 -0.049611 0.335579 0.383517 -0.628449 0.320486 3C 2dx2y2 0.095654 -0.123068 0.255890 0.332945 -0.409821 0.111630 3C 2dxy -0.008285 -0.176151 0.251446 -0.065178 -0.359728 0.190303 3C 1f0 0.008746 -0.009239 -0.010846 -0.009094 0.039484 -0.022336 3C 1f+1 0.084289 0.010450 -0.057437 0.066191 -0.002188 0.028247 3C 1f-1 -0.067185 -0.005687 0.039132 -0.044886 -0.055528 -0.006259 3C 1f+2 -0.053200 -0.002063 -0.000099 -0.077827 0.087871 -0.033861 3C 1f-2 -0.043067 -0.007521 0.088987 -0.022664 -0.007166 -0.017507 3C 1f+3 0.033369 -0.064941 -0.073140 -0.021784 -0.080232 0.006985 3C 1f-3 -0.006443 -0.024764 -0.048825 -0.028719 -0.052158 0.009473 4C 1s 0.002620 -0.000741 -0.005446 0.000785 0.001255 -0.001503 4C 2s 0.016437 -0.003980 -0.015372 0.003426 0.000665 0.000146 4C 3s -0.425090 -0.070249 0.187556 0.071123 0.302489 0.279518 4C 4s 1.711148 0.745266 -1.026785 -0.606903 -1.385984 -1.840804 4C 5s 0.742545 0.850707 -0.544374 -0.380844 -1.581980 -1.036669 4C 1pz 0.041963 -0.014507 -0.095008 0.001993 0.058923 -0.098012 4C 1px 0.008303 0.012365 0.002616 -0.008066 0.025707 0.006689 4C 1py 0.024218 -0.016587 -0.049948 -0.000751 0.039660 -0.046551 4C 2pz -0.696690 0.423249 1.064929 -0.076023 -0.618314 1.088140 4C 2px -0.038879 -0.425448 0.271186 -0.037958 -0.152923 -0.037341 4C 2py -0.403885 0.113057 0.700210 -0.067318 -0.409745 0.563193 4C 3pz 0.311516 -0.355122 1.242324 0.577705 -2.130537 -0.031936 4C 3px -0.030807 -0.147618 0.041372 -0.036898 -0.439592 -0.121650 4C 3py 0.098166 -0.290313 0.748230 0.400217 -1.463015 -0.142069 4C 1dz2 -0.121897 0.019408 0.030708 -0.025834 -0.030100 -0.094385 4C 1dxz -0.040582 0.008199 0.033710 0.025777 -0.024944 -0.049178 4C 1dyz -0.080949 0.059651 -0.047391 0.038459 0.021324 -0.114221 4C 1dx2y2 -0.017901 0.013451 0.053706 0.084439 0.015697 0.020789 4C 1dxy -0.036553 -0.088528 -0.033355 -0.082082 0.015324 -0.013400 4C 2dz2 0.476357 0.189446 -0.767249 0.201294 0.263109 -0.123048 4C 2dxz 0.438551 -0.465042 -0.310167 -0.337610 0.387575 -0.038883 4C 2dyz 0.524133 0.004400 -0.570869 -0.058717 0.039864 -0.269305 4C 2dx2y2 -0.344276 0.018187 0.536074 -0.072058 -0.453705 -0.004347 4C 2dxy 0.270670 -0.164852 0.477926 -0.270587 -0.253364 -0.067477 4C 1f0 0.010446 -0.063017 -0.018955 -0.027124 0.035754 0.058010 4C 1f+1 0.000947 -0.019402 0.006432 0.055654 0.050216 0.050768 4C 1f-1 0.065420 -0.027941 0.009148 0.042994 0.009095 0.158615 4C 1f+2 0.025789 0.026152 0.008290 0.006445 -0.037414 -0.070529 4C 1f-2 0.071681 -0.011761 0.037156 -0.029359 0.002513 0.071765 4C 1f+3 0.027082 -0.060324 0.056344 0.019872 0.007216 0.010604 4C 1f-3 -0.007344 0.010797 -0.027798 0.017272 0.049639 0.000294 5C 1s -0.004546 0.005347 0.003641 -0.001494 -0.002949 0.003511 5C 2s -0.019988 0.018617 0.015078 -0.009260 0.001005 0.009413 5C 3s 0.429839 -0.126248 -0.226566 -0.030962 -0.155995 -0.214383 5C 4s -1.726310 -0.133202 1.063239 0.830556 0.129606 1.079079 5C 5s -0.848384 -0.583743 0.180973 0.776059 0.687474 0.304705 5C 1pz -0.010275 -0.033888 0.043053 0.027348 -0.078539 -0.012701 5C 1px -0.012468 -0.009230 0.070904 -0.006917 -0.020017 0.034808 5C 1py 0.025600 0.031005 -0.087405 -0.045391 0.136121 -0.040798 5C 2pz 0.348018 0.025446 -0.605261 -0.242034 0.726024 -0.130628 5C 2px 0.122993 0.092487 -0.481802 0.227545 0.502172 -0.175528 5C 2py -0.598535 -0.025445 1.054680 0.349575 -1.314512 0.395911 5C 3pz -0.033569 0.011248 -0.468622 -0.368316 1.668414 0.341477 5C 3px 0.023949 0.631355 -0.046036 -0.416845 1.353981 0.485406 5C 3py 0.125131 -0.109759 0.732932 0.755597 -2.866215 -0.287885 5C 1dz2 -0.093455 -0.029929 0.006612 -0.111873 -0.000389 -0.023095 5C 1dxz 0.035780 0.037591 0.092813 0.120349 0.027432 0.024533 5C 1dyz -0.030725 -0.011496 0.015727 -0.024453 0.118528 -0.069557 5C 1dx2y2 -0.054688 0.043774 0.093976 -0.063379 0.051276 -0.017588 5C 1dxy -0.020972 0.067372 0.091318 -0.008043 0.102959 -0.021487 5C 2dz2 0.265504 0.004684 0.280184 -0.157295 -0.080032 0.016252 5C 2dxz -0.581500 0.051524 0.106643 0.233739 -0.591584 -0.047607 5C 2dyz 0.316220 0.106332 -0.437563 0.121498 -0.015096 -0.131100 5C 2dx2y2 0.424416 0.148987 -0.988562 0.254326 0.547443 -0.017440 5C 2dxy 0.465066 -0.276623 -0.582721 -0.486915 0.218072 -0.040848 5C 1f0 0.029198 -0.000773 -0.012502 0.041365 -0.103891 0.036016 5C 1f+1 0.011484 0.023590 0.017659 0.015960 -0.042032 -0.011296 5C 1f-1 -0.044563 0.003874 -0.014980 -0.009931 -0.017692 -0.033981 5C 1f+2 0.030353 -0.042637 -0.056981 0.084528 -0.115085 0.078307 5C 1f-2 0.031716 -0.063365 0.011049 0.012625 -0.025908 0.018554 5C 1f+3 -0.016761 -0.012937 0.017917 -0.109458 0.014924 -0.028801 5C 1f-3 -0.023236 -0.028990 -0.034466 0.025155 -0.010971 -0.013421 6C 1s -0.004045 -0.005458 0.004247 0.001198 -0.002980 -0.003097 6C 2s -0.018319 -0.019376 0.017664 0.006643 0.001411 -0.007131 6C 3s 0.406438 0.166179 -0.239436 0.109316 -0.137572 0.079479 6C 4s -1.667145 -0.002306 0.984395 -1.102644 -0.022389 -0.469162 6C 5s -0.844275 0.455237 0.049860 -0.963639 0.588237 0.191580 6C 1pz 0.013825 -0.040933 -0.037554 0.020110 0.081166 -0.006930 6C 1px 0.016566 -0.017979 -0.069287 -0.003482 0.021703 0.036661 6C 1py -0.030820 0.044824 0.078944 -0.033086 -0.142486 -0.052582 6C 2pz -0.355437 0.086985 0.580984 -0.200303 -0.760877 -0.180452 6C 2px -0.170237 0.160797 0.487422 0.242563 -0.498783 -0.183270 6C 2py 0.621532 -0.139858 -1.015616 0.269397 1.374599 0.486172 6C 3pz 0.052718 0.147151 0.440436 -0.144932 -1.691941 -0.082581 6C 3px -0.068282 0.682587 -0.034538 -0.240771 -1.379407 0.294569 6C 3py -0.146634 -0.324617 -0.660714 0.382627 2.926833 0.338815 6C 1dz2 -0.097775 0.017192 0.012512 0.101530 0.010781 0.027837 6C 1dxz 0.042562 -0.027661 0.089794 -0.133953 0.015025 -0.005354 6C 1dyz -0.030950 0.013161 0.019416 0.016940 0.123438 0.059567 6C 1dx2y2 -0.052627 -0.039639 0.104482 0.047479 0.059119 0.018292 6C 1dxy -0.015684 -0.059120 0.102452 -0.007821 0.104776 0.020897 6C 2dz2 0.244927 0.067845 0.282770 0.177795 -0.067002 -0.102545 6C 2dxz -0.563533 -0.067718 0.095860 -0.172556 -0.608759 -0.025197 6C 2dyz 0.332875 -0.121821 -0.432498 -0.073747 -0.015658 0.079208 6C 2dx2y2 0.465696 -0.256129 -0.982878 -0.267259 0.527637 0.138919 6C 2dxy 0.417060 0.241874 -0.583958 0.504789 0.269807 0.047618 6C 1f0 -0.029404 -0.003866 0.017765 0.029832 0.110480 0.035855 6C 1f+1 -0.013732 0.019823 -0.017521 0.011953 0.044095 -0.005362 6C 1f-1 0.043876 0.008824 0.011256 -0.011775 0.015279 -0.028023 6C 1f+2 -0.029169 -0.040393 0.070253 0.068717 0.124668 0.068047 6C 1f-2 -0.026249 -0.066177 -0.001784 0.012996 0.028875 0.006489 6C 1f+3 0.021447 -0.015714 -0.023533 -0.108471 -0.029137 -0.015901 6C 1f-3 0.023188 -0.019487 0.039983 0.027471 0.014559 -0.034991 7C 1s 0.002382 0.000281 -0.005737 -0.000506 0.001125 0.001491 7C 2s 0.015207 0.003955 -0.016693 -0.001558 0.000256 -0.002696 7C 3s -0.412746 0.025272 0.175920 -0.151939 0.296001 -0.229247 7C 4s 1.717293 -0.593090 -0.878031 0.948114 -1.344269 1.820537 7C 5s 0.818021 -0.760664 -0.409927 0.647733 -1.557806 0.835456 7C 1pz -0.043304 -0.004606 0.091669 0.005082 -0.057455 -0.138778 7C 1px -0.006865 0.013009 -0.002892 -0.002859 -0.026390 -0.005251 7C 1py -0.023496 -0.011174 0.049556 0.001714 -0.040738 -0.072168 7C 2pz 0.664175 0.334890 -1.076546 -0.090596 0.614333 1.473878 7C 2px 0.091636 -0.462620 -0.244271 -0.051271 0.141237 0.038859 7C 2py 0.402734 0.049686 -0.702421 -0.074794 0.406336 0.795572 7C 3pz -0.269959 -0.657416 -1.140196 0.277349 2.154658 0.794100 7C 3px 0.078878 -0.179514 -0.056162 -0.120250 0.446916 0.088277 7C 3py -0.055218 -0.463764 -0.690395 0.189672 1.493683 0.440366 7C 1dz2 -0.115088 -0.036247 0.036337 0.011744 -0.029839 0.120532 7C 1dxz -0.037225 -0.013081 0.036287 -0.033895 -0.027778 0.067859 7C 1dyz -0.072801 -0.072073 -0.041034 -0.038065 0.015148 0.134509 7C 1dx2y2 -0.013964 -0.018605 0.050724 -0.101975 0.004634 -0.000545 7C 1dxy -0.047495 0.079585 -0.044000 0.082543 0.025920 -0.002728 7C 2dz2 0.503211 -0.239022 -0.749160 -0.169814 0.241289 0.185538 7C 2dxz 0.382311 0.457682 -0.338335 0.307665 0.432743 0.157636 7C 2dyz 0.520531 -0.013954 -0.560230 0.109802 0.050699 0.290136 7C 2dx2y2 -0.352933 0.048287 0.529822 0.118198 -0.439490 -0.178039 7C 2dxy 0.231630 0.252648 0.480337 0.269317 -0.229580 0.140788 7C 1f0 -0.001355 -0.064373 0.028473 -0.028046 -0.042439 0.069086 7C 1f+1 0.000931 -0.017933 0.000096 0.063120 -0.043632 0.042247 7C 1f-1 -0.058626 -0.036820 -0.000587 0.037256 -0.006015 0.199002 7C 1f+2 -0.027379 0.017231 -0.013601 -0.001253 0.036567 -0.081409 7C 1f-2 -0.068440 -0.025596 -0.036619 -0.029038 -0.005892 0.074432 7C 1f+3 -0.019518 -0.068292 -0.047064 0.023632 -0.005879 0.014110 7C 1f-3 0.004134 0.018701 0.027251 0.025217 -0.047357 -0.003546 8C 1s -0.004506 -0.001636 0.004267 0.005525 0.014019 0.004428 8C 2s -0.015062 -0.005436 0.014049 0.018937 0.047179 0.016079 8C 3s -0.236185 -0.038285 0.259069 0.000438 -0.050239 -0.045714 8C 4s 1.946194 0.287282 -2.242260 -0.498179 -0.593151 -0.115651 8C 5s -0.032673 -1.040945 -0.089553 1.616526 4.147473 0.401576 8C 1pz 0.076562 -0.017307 -0.062957 0.025840 0.055777 0.005714 8C 1px 0.040518 -0.001519 -0.039538 -0.046093 -0.001059 0.028557 8C 1py -0.065552 -0.022381 0.054669 -0.034168 -0.028563 -0.015820 8C 2pz -0.344515 -0.063956 0.159924 -0.685898 -0.804707 -0.241817 8C 2px 0.257573 0.724620 0.648383 0.350218 -0.419317 -0.145620 8C 2py 1.011008 -0.123178 -1.017226 0.701183 1.727392 0.632816 8C 3pz -0.008831 0.123005 0.140411 -0.272287 -0.514087 -0.068049 8C 3px -0.102742 0.055662 -0.011678 0.053506 -0.323286 -0.105087 8C 3py 0.021641 -0.242021 -0.112945 0.324829 0.813039 0.030126 8C 1dz2 0.040550 0.031329 0.033483 0.022083 0.042628 0.029039 8C 1dxz -0.004825 -0.028128 -0.066786 -0.112426 -0.098250 -0.029028 8C 1dyz -0.039939 -0.022233 0.006640 0.104036 0.202432 0.093948 8C 1dx2y2 -0.073875 -0.051725 0.014770 0.077047 0.137596 0.053431 8C 1dxy -0.021386 -0.085302 0.055494 0.016513 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0.017637 0.034625 33O 3pz 0.001473 0.506580 0.338110 0.289043 0.258054 0.186379 33O 3px 0.455628 -0.581533 -0.059692 0.261934 -0.531714 -0.622545 33O 3py 0.162440 0.004258 0.078826 -0.045457 -0.109265 -0.069806 33O 1dz2 0.007296 -0.000096 0.001947 -0.005797 0.001935 0.007851 33O 1dxz 0.000904 0.002052 -0.000257 0.006786 -0.002118 0.004040 33O 1dyz 0.005241 -0.001583 -0.002742 -0.003658 0.008682 0.009850 33O 1dx2y2 -0.005249 0.000217 0.002247 -0.000306 -0.003191 -0.004218 33O 1dxy -0.000906 -0.001022 0.000845 -0.001429 0.000367 0.001269 33O 2dz2 0.085017 -0.111462 -0.215152 -0.067192 0.071165 0.045315 33O 2dxz -0.034099 -0.124913 0.044817 0.028463 -0.091084 0.019052 33O 2dyz -0.074731 -0.153116 -0.318600 -0.158742 0.145833 0.074954 33O 2dx2y2 -0.063138 0.116568 0.187761 -0.005389 -0.031168 0.020146 33O 2dxy -0.037247 0.031385 0.136337 0.034003 -0.012153 0.023434 33O 1f0 0.004423 0.009955 0.002450 -0.001897 0.000570 -0.006091 33O 1f+1 -0.005079 -0.000353 0.006308 0.009199 -0.007955 0.010809 33O 1f-1 0.012023 0.003347 0.001354 -0.007031 0.012248 -0.000084 33O 1f+2 -0.006047 0.005542 -0.005206 0.004424 0.002347 -0.000503 33O 1f-2 0.000732 -0.012638 0.002898 -0.005136 -0.000317 0.011716 33O 1f+3 -0.000357 0.005041 -0.004925 0.001344 0.006930 0.003790 33O 1f-3 0.009580 -0.005445 0.001690 -0.003322 -0.000315 0.002807 34O 1s 0.004323 -0.003690 -0.002839 -0.002827 -0.002408 -0.001231 34O 2s 0.014590 -0.010691 -0.007571 -0.006175 -0.007173 -0.004378 34O 3s -0.090429 0.031277 0.000964 -0.035979 0.032588 0.038963 34O 4s 0.063063 0.274570 0.248080 0.476438 0.150554 -0.147181 34O 5s -0.179012 -0.435233 1.541175 0.128714 -2.487498 -0.143342 34O 1pz -0.045578 -0.110699 0.084201 -0.181557 0.017485 -0.053765 34O 1px 0.054175 -0.005031 0.026528 -0.013670 -0.026097 -0.024167 34O 1py 0.121547 -0.059438 0.157605 -0.145485 0.100258 -0.090672 34O 2pz 0.009728 0.146590 -0.172674 0.216976 -0.080344 0.084079 34O 2px -0.106254 0.110621 0.242156 0.266311 -0.127694 -0.035603 34O 2py -0.130034 0.074190 -0.378375 0.196324 -0.081613 0.136996 34O 3pz -0.359588 0.008796 -0.231141 -0.208291 0.312042 -0.073566 34O 3px 0.434665 0.288266 -0.282171 0.398912 -0.682556 -0.002730 34O 3py 0.357481 -0.259012 0.552611 -0.270386 -0.285664 -0.175071 34O 1dz2 -0.004396 0.001819 -0.002688 0.001101 -0.001015 0.001617 34O 1dxz -0.006119 -0.000168 -0.003632 -0.000583 -0.006366 0.001211 34O 1dyz 0.004565 -0.002491 0.002577 0.004943 0.009721 0.000768 34O 1dx2y2 0.000647 -0.004761 -0.005625 0.001685 -0.000712 0.003787 34O 1dxy 0.002408 0.004599 -0.004393 0.006896 0.003987 0.003768 34O 2dz2 -0.072100 0.038257 -0.062057 0.014282 0.058328 0.018106 34O 2dxz -0.198616 -0.057997 -0.018727 -0.149572 -0.203159 0.003830 34O 2dyz 0.017034 0.013243 -0.002467 0.133336 0.237864 0.001085 34O 2dx2y2 -0.000581 -0.017910 -0.127014 0.145661 0.009211 0.017184 34O 2dxy 0.140975 0.060456 -0.198516 0.086814 0.206314 -0.009322 34O 1f0 0.002310 -0.000247 0.008652 -0.001600 0.004039 0.001519 34O 1f+1 0.001943 -0.008073 -0.006403 -0.011211 0.005253 0.002793 34O 1f-1 0.005543 0.001513 0.009799 0.007492 0.005243 -0.001264 34O 1f+2 0.000057 0.001734 -0.008368 0.012983 0.003448 0.003180 34O 1f-2 0.007894 0.003847 -0.001935 -0.003740 -0.001619 -0.000364 34O 1f+3 -0.005822 -0.005918 0.002807 -0.003379 0.009196 0.002399 34O 1f-3 -0.002814 -0.010391 0.015159 0.002847 0.004656 0.003992 35O 1s -0.003753 0.001954 -0.000390 0.002413 -0.002008 0.004527 35O 2s -0.012320 0.003932 -0.002144 0.005951 -0.006136 0.013893 35O 3s 0.076056 0.012949 0.052870 0.022036 0.012076 -0.056486 35O 4s -0.105591 -0.255663 -0.371029 -0.436629 -0.004660 0.000460 35O 5s 0.638666 -0.034038 -1.309106 0.222821 2.171356 -0.076371 35O 1pz 0.096764 -0.125998 0.019854 -0.054313 -0.014731 -0.011663 35O 1px -0.028915 -0.130689 0.019814 -0.062265 -0.040372 0.104307 35O 1py 0.002716 0.182768 -0.073236 0.142606 0.067683 -0.043750 35O 2pz -0.068514 0.207147 -0.116164 0.102678 0.104949 0.000591 35O 2px 0.065848 0.061470 -0.332339 -0.085329 0.277208 -0.206453 35O 2py 0.035008 -0.288740 -0.024982 -0.271546 0.021929 0.056568 35O 3pz 0.005481 -0.154944 0.093174 -0.261859 -0.445284 0.054267 35O 3px -0.485366 -0.275083 -0.022849 -0.415479 0.531376 0.161814 35O 3py -0.097806 0.055825 0.088895 -0.114957 -0.021825 0.036707 35O 1dz2 -0.003202 -0.001849 -0.006645 -0.000110 0.001167 0.004217 35O 1dxz -0.002564 -0.000249 -0.006719 0.004259 0.002513 0.001709 35O 1dyz -0.005280 -0.000072 -0.015044 0.004623 0.001921 0.008851 35O 1dx2y2 0.000110 0.010001 0.003007 -0.002219 0.001897 -0.005659 35O 1dxy -0.002399 0.001905 -0.002526 -0.000216 0.000850 0.002424 35O 2dz2 -0.003871 0.050805 -0.044559 0.065162 0.062743 0.036853 35O 2dxz 0.124245 -0.032078 -0.172683 0.078665 0.110380 -0.008841 35O 2dyz 0.061196 0.052942 -0.140187 0.115365 0.175625 0.062559 35O 2dx2y2 -0.129852 -0.037029 -0.019327 -0.118628 -0.009947 -0.042276 35O 2dxy 0.027716 0.012679 -0.043292 0.046172 0.091300 0.018124 35O 1f0 -0.008460 -0.004967 -0.001174 -0.008272 -0.005196 0.009957 35O 1f+1 0.004221 0.000810 0.002246 -0.000605 -0.004769 -0.005362 35O 1f-1 -0.004046 0.001224 -0.013364 0.010511 -0.000412 0.000456 35O 1f+2 0.005323 0.003392 0.010609 -0.001400 0.002897 -0.005388 35O 1f-2 0.003169 0.000669 -0.008412 0.002385 0.006726 -0.012239 35O 1f+3 -0.000933 -0.001171 0.012098 -0.009442 -0.001112 0.000902 35O 1f-3 -0.002061 -0.000333 0.003421 0.013117 -0.010978 0.003422 438 439 440 441 442 443 2.73290 2.73341 2.76640 2.77659 2.78279 2.80362 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.001448 -0.001524 0.004698 0.004266 -0.002941 -0.002634 0Cu 2s 0.002009 0.000879 -0.001657 -0.005503 0.002294 0.000052 0Cu 3s -0.016424 -0.019282 0.061040 0.049059 -0.036341 -0.035797 0Cu 4s -0.005818 0.014018 -0.069354 0.007078 0.012288 0.041686 0Cu 5s 0.205377 0.171423 0.739387 -0.600741 0.349841 -0.237315 0Cu 6s -0.195448 0.064827 -0.220870 -0.032037 -0.045979 -0.190067 0Cu 1pz -0.009510 0.047902 -0.020790 0.009125 -0.004892 -0.064087 0Cu 1px -0.020990 0.018861 0.048875 0.008414 -0.008585 -0.028200 0Cu 1py -0.026584 -0.056290 0.009355 -0.003387 -0.015428 0.026034 0Cu 2pz 0.033002 -0.185794 0.081248 -0.034940 0.019322 0.246630 0Cu 2px 0.079085 -0.073487 -0.192230 -0.031579 0.032786 0.109180 0Cu 2py 0.102377 0.216535 -0.036967 0.013499 0.059904 -0.101467 0Cu 3pz -0.021261 0.313379 -0.140714 0.056108 -0.035779 -0.391864 0Cu 3px -0.114098 0.127376 0.345939 0.043320 -0.050590 -0.179061 0Cu 3py -0.168041 -0.351153 0.067456 -0.026878 -0.102249 0.175047 0Cu 1dz2 -0.024574 0.027320 -0.002220 0.015249 -0.001216 -0.024837 0Cu 1dxz -0.003882 -0.003976 -0.013075 0.016564 -0.009401 0.042503 0Cu 1dyz -0.031122 -0.031213 0.003345 0.022110 0.040289 0.008369 0Cu 1dx2y2 0.001657 -0.014122 0.023036 -0.035125 0.004955 0.012599 0Cu 1dxy -0.029789 0.011446 -0.013838 0.010003 0.015572 -0.018116 0Cu 2dz2 -0.003018 -0.037058 0.017758 0.007385 0.024959 0.019929 0Cu 2dxz 0.004502 0.009675 0.027935 -0.008120 -0.000108 -0.048376 0Cu 2dyz -0.040163 -0.000122 0.000970 0.020415 0.041257 -0.017448 0Cu 2dx2y2 -0.010998 0.010729 -0.048508 0.017571 0.006613 -0.008885 0Cu 2dxy 0.007725 -0.021118 -0.000556 -0.000389 0.020362 0.010330 0Cu 3dz2 0.203581 0.078912 -0.079574 -0.180890 -0.189156 0.033549 0Cu 3dxz -0.026068 -0.034987 -0.059739 -0.066321 0.057929 0.013644 0Cu 3dyz 0.506270 0.259636 -0.021960 -0.314044 -0.593833 0.035959 0Cu 3dx2y2 0.079207 0.047346 0.116730 0.126362 -0.089805 -0.030705 0Cu 3dxy 0.169632 0.066040 0.081197 -0.080893 -0.267206 0.074723 0Cu 4pz -0.000091 -0.428225 0.230691 -0.226725 0.109316 0.364426 0Cu 4px 0.142901 -0.293862 -0.737280 -0.056643 0.032595 0.262641 0Cu 4py 0.430335 0.713843 -0.099068 0.126352 0.243614 -0.360135 0Cu 4dz2 -0.147221 -0.321896 -0.041552 -0.223471 -0.030647 0.085795 0Cu 4dxz 0.076922 -0.101322 0.021827 -0.236750 -0.049704 0.248660 0Cu 4dyz -0.277755 -1.052627 -0.030215 0.206009 0.406530 0.357985 0Cu 4dx2y2 -0.112097 0.172841 0.079497 0.221723 -0.226145 -0.175402 0Cu 4dxy -0.760558 -0.216645 0.095180 0.127294 -0.235562 0.104589 0Cu 1f0 -0.004092 -0.001156 0.003172 0.000339 0.001757 -0.001945 0Cu 1f+1 0.001386 0.001406 -0.002328 -0.001021 -0.002297 0.000941 0Cu 1f-1 0.001196 0.001463 -0.001273 0.000170 0.001124 0.000983 0Cu 1f+2 -0.005674 -0.003147 -0.003309 0.002034 0.001574 -0.003088 0Cu 1f-2 0.002836 0.002595 -0.001920 -0.003071 -0.005997 -0.001042 0Cu 1f+3 0.002767 0.000489 -0.004590 0.001177 0.000680 0.002193 0Cu 1f-3 -0.003324 -0.002286 -0.003112 0.001580 0.002121 0.000613 1Cu 1s -0.002188 -0.001365 -0.004978 0.003960 -0.002724 0.002967 1Cu 2s 0.001581 0.001808 0.002021 -0.005454 0.002193 -0.000258 1Cu 3s -0.027187 -0.015646 -0.064268 0.044987 -0.033548 0.040004 1Cu 4s 0.013606 -0.005920 0.068516 0.013178 0.009855 -0.043934 1Cu 5s 0.223474 0.163661 -0.692669 -0.679721 0.364096 0.195215 1Cu 6s -0.046133 -0.255369 0.224779 -0.005536 -0.048813 0.205773 1Cu 1pz -0.052908 0.011751 -0.018307 -0.010618 0.005601 -0.063414 1Cu 1px -0.015520 0.021923 0.049755 -0.002793 0.007507 -0.027326 1Cu 1py 0.051968 0.004110 0.008239 0.005364 0.015129 0.029226 1Cu 2pz 0.205665 -0.042164 0.071619 0.040851 -0.022130 0.243844 1Cu 2px 0.061149 -0.082873 -0.195580 0.009483 -0.028526 0.105692 1Cu 2py -0.200099 -0.015914 -0.032650 -0.021225 -0.058730 -0.113930 1Cu 3pz -0.350964 0.040750 -0.124325 -0.066991 0.040957 -0.385611 1Cu 3px -0.111452 0.122225 0.351039 -0.003732 0.042729 -0.172287 1Cu 3py 0.326734 0.027939 0.060133 0.040249 0.100107 0.197007 1Cu 1dz2 0.016723 -0.033010 0.000088 0.017934 0.000928 0.024692 1Cu 1dxz -0.012088 -0.008373 0.012052 0.020133 -0.008609 -0.040931 1Cu 1dyz -0.039914 -0.023686 -0.005624 0.022835 0.040909 -0.008357 1Cu 1dx2y2 -0.012690 0.005213 -0.019767 -0.037413 0.006280 -0.014170 1Cu 1dxy -0.003793 -0.038207 0.012835 0.012551 0.015830 0.019498 1Cu 2dz2 -0.036384 0.005762 -0.017074 0.004541 0.024275 -0.019744 1Cu 2dxz 0.018087 0.007897 -0.027334 -0.012773 -0.000239 0.047529 1Cu 2dyz -0.014127 -0.043127 -0.001153 0.021761 0.042204 0.016670 1Cu 2dx2y2 0.006451 -0.014524 0.046689 0.022388 0.004638 0.009323 1Cu 2dxy -0.012539 0.017495 0.000880 -0.000754 0.020116 -0.012109 1Cu 3dz2 0.145956 0.195119 0.092282 -0.181837 -0.198003 -0.034094 1Cu 3dxz -0.039540 -0.016829 0.064072 -0.063581 0.053908 -0.018921 1Cu 3dyz 0.413986 0.463040 0.040354 -0.327153 -0.602731 -0.031756 1Cu 3dx2y2 0.069827 0.072732 -0.129136 0.114767 -0.086740 0.038243 1Cu 3dxy 0.119237 0.163179 -0.075898 -0.094223 -0.266889 -0.074271 1Cu 4pz 0.495007 -0.003495 0.185452 0.245411 -0.118473 0.349087 1Cu 4px 0.262267 -0.184140 -0.751836 -0.023532 -0.013497 0.244761 1Cu 4py -0.714626 -0.169747 -0.072426 -0.145844 -0.237106 -0.425196 1Cu 4dz2 -0.309943 -0.059609 0.072962 -0.233324 -0.035346 -0.088646 1Cu 4dxz -0.098395 0.096106 -0.013530 -0.244232 -0.045746 -0.277876 1Cu 4dyz -1.085497 -0.058903 0.034996 0.168379 0.383095 -0.341408 1Cu 4dx2y2 0.057722 -0.230207 -0.093993 0.223116 -0.223914 0.205436 1Cu 4dxy -0.487296 -0.776480 -0.083576 0.113954 -0.237859 -0.093005 1Cu 1f0 0.002129 0.003648 0.003093 -0.000006 -0.001823 -0.001892 1Cu 1f+1 -0.001823 -0.001137 -0.002330 0.000764 0.002373 0.001011 1Cu 1f-1 -0.001027 -0.000490 -0.001197 -0.000375 -0.001041 0.001507 1Cu 1f+2 0.004423 0.004764 -0.003284 -0.002358 -0.001510 -0.003408 1Cu 1f-2 -0.003198 -0.002417 -0.002035 0.002855 0.006031 -0.000869 1Cu 1f+3 -0.000972 -0.002397 -0.004417 -0.001714 -0.000599 0.002240 1Cu 1f-3 0.003197 0.002806 -0.003062 -0.001920 -0.002066 0.000655 2C 1s 0.014015 0.004393 0.001123 0.009393 0.004836 -0.006667 2C 2s 0.048122 0.013599 0.004094 0.037689 0.017725 -0.025314 2C 3s -0.151401 -0.016223 -0.054113 -0.819330 -0.291648 0.719190 2C 4s -0.200816 -0.127234 0.236218 3.285801 0.871064 -3.234724 2C 5s 3.493566 1.548936 -0.189988 -1.380813 0.511907 -1.048521 2C 1pz -0.068078 0.000694 -0.017403 -0.289456 -0.145471 0.245105 2C 1px 0.030239 0.020215 -0.016975 -0.060947 -0.042766 0.061222 2C 1py -0.054568 -0.005922 -0.027426 -0.161443 -0.043666 0.167872 2C 2pz 1.980921 0.279255 0.352637 2.994402 1.129365 -2.433470 2C 2px -0.031578 0.004943 0.208740 0.730943 0.166996 -0.664519 2C 2py 1.009273 0.285974 0.138313 1.367180 0.799637 -1.318353 2C 3pz 0.711348 0.328201 -0.002960 -0.205850 0.136819 -0.364918 2C 3px 0.191976 0.112207 -0.165323 -0.117270 0.062951 -0.020681 2C 3py 0.513020 0.215064 -0.098047 -0.043219 0.062424 -0.191305 2C 1dz2 -0.147320 0.009333 -0.070990 -0.125032 -0.058923 0.059995 2C 1dxz -0.105204 -0.080883 0.076315 0.025835 -0.004603 0.006657 2C 1dyz -0.228010 -0.048358 -0.004822 -0.149911 -0.078330 0.072226 2C 1dx2y2 0.106431 0.017975 0.015585 -0.041707 0.017053 0.040520 2C 1dxy -0.082442 -0.000983 0.002501 -0.078395 -0.032164 0.029947 2C 2dz2 0.600887 0.126776 0.092215 0.603384 0.310082 -0.482976 2C 2dxz 0.193076 0.131073 -0.023090 0.020683 0.090890 -0.164631 2C 2dyz 0.713407 0.050620 0.193226 1.189150 0.461923 -0.862931 2C 2dx2y2 -0.492127 -0.194736 0.057161 -0.013050 -0.051170 0.095008 2C 2dxy 0.320892 0.050186 -0.099630 0.335312 0.179243 -0.199429 2C 1f0 0.026186 0.051113 -0.103661 -0.065129 -0.038334 0.052465 2C 1f+1 0.005165 -0.027366 0.075236 0.010169 -0.054093 -0.001070 2C 1f-1 -0.059770 -0.011099 -0.018606 -0.007483 0.018402 -0.017605 2C 1f+2 0.009650 -0.021075 0.003457 -0.036031 -0.010198 0.059957 2C 1f-2 -0.099406 -0.044234 0.065151 0.019755 -0.001530 -0.029252 2C 1f+3 0.035135 0.017928 0.013858 -0.005222 -0.009053 0.015592 2C 1f-3 -0.021277 -0.001874 -0.004261 0.033556 -0.008449 -0.050828 3C 1s 0.007448 -0.010485 -0.003287 0.003063 -0.007629 -0.003541 3C 2s 0.027133 -0.035863 -0.012391 0.012645 -0.031536 -0.017845 3C 3s -0.122685 0.082115 0.245730 -0.319910 0.761329 0.741510 3C 4s -0.236786 0.334018 -1.009453 1.529772 -3.015895 -3.784699 3C 5s 0.259551 -2.524502 -0.165812 -0.867704 1.306750 2.409279 3C 1pz -0.031271 0.025087 0.067002 -0.069305 0.123721 0.145669 3C 1px -0.000682 0.074497 0.025571 -0.036910 0.098011 0.083340 3C 1py 0.089876 -0.033109 -0.081808 0.068106 -0.292383 -0.241379 3C 2pz 0.614186 -0.693739 -0.337491 0.356854 -1.090844 -0.902500 3C 2px 0.676876 -0.559485 -0.212981 0.430723 -0.784057 -0.614586 3C 2py -1.076515 1.303384 1.065268 -1.142411 2.674480 2.679991 3C 3pz 0.024312 -0.248694 0.037824 -0.016458 0.015869 0.207996 3C 3px -0.072347 -0.299341 -0.192274 -0.042048 0.018320 0.179826 3C 3py -0.012502 0.448886 0.039660 0.141904 -0.231202 -0.409307 3C 1dz2 0.004143 -0.022613 -0.046212 0.020994 -0.089687 -0.115218 3C 1dxz -0.038836 0.072563 -0.025520 0.018519 -0.019765 -0.065220 3C 1dyz 0.132000 -0.163165 -0.012799 0.038014 -0.152308 -0.088456 3C 1dx2y2 0.101804 -0.129844 0.011550 0.023585 -0.037559 0.005477 3C 1dxy 0.120553 -0.097259 -0.123738 0.006670 -0.062211 -0.016911 3C 2dz2 -0.046257 0.111486 0.202564 -0.007055 0.335048 0.299819 3C 2dxz 0.039414 -0.319483 -0.158992 0.028397 -0.090684 -0.082679 3C 2dyz -0.528221 0.442710 0.341492 -0.370187 1.019893 0.872335 3C 2dx2y2 -0.375732 0.333858 0.048791 -0.196545 0.272558 0.276651 3C 2dxy -0.306096 0.491915 0.216166 -0.229422 0.526667 0.391915 3C 1f0 -0.012571 -0.032067 0.004244 0.011786 -0.016209 -0.044482 3C 1f+1 -0.039776 0.033514 -0.061347 0.006132 -0.041037 -0.097574 3C 1f-1 0.021627 0.025841 0.065691 0.026751 0.050465 0.068958 3C 1f+2 0.029101 -0.054827 0.052562 0.017319 0.019274 -0.001289 3C 1f-2 0.026483 -0.018621 -0.011371 -0.036127 0.007796 0.069489 3C 1f+3 -0.042894 0.033158 0.090029 0.033049 0.008683 -0.033843 3C 1f-3 -0.002639 0.039306 0.070125 -0.023435 -0.040715 -0.037925 4C 1s -0.001042 0.000917 0.000438 -0.015051 -0.005310 0.012037 4C 2s 0.004934 0.006471 0.000993 -0.056133 -0.020728 0.045064 4C 3s 0.053116 -0.226720 -0.048948 1.342616 0.743431 -1.111495 4C 4s -1.152422 0.959326 0.192412 -5.574451 -3.190366 4.575007 4C 5s 0.119298 0.756808 0.241149 0.277511 -1.616782 0.597036 4C 1pz -0.162868 -0.040334 -0.017823 -0.144668 -0.007558 0.082526 4C 1px -0.042742 0.008671 -0.085612 -0.032377 0.009709 0.012052 4C 1py -0.084027 -0.041182 -0.046727 -0.091617 0.004063 0.083719 4C 2pz 1.500978 0.488949 0.398547 2.175573 0.521515 -1.659411 4C 2px 0.224654 0.043987 0.323690 0.314749 -0.037136 -0.434350 4C 2py 0.834006 0.342502 0.361508 1.343984 0.289483 -1.199778 4C 3pz 2.302441 1.440995 -0.271116 -1.028419 -0.877070 -0.655827 4C 3px 0.453131 0.564018 -0.159759 -0.206775 -0.256116 -0.294334 4C 3py 1.450357 1.222611 -0.123725 -1.161751 -0.400732 -0.509099 4C 1dz2 -0.106000 -0.016541 0.021544 0.073608 0.081670 -0.071537 4C 1dxz -0.042797 -0.049104 -0.002441 0.077589 0.055535 -0.015692 4C 1dyz -0.093176 -0.020747 0.021446 -0.115364 -0.093434 0.021590 4C 1dx2y2 -0.013105 -0.081832 0.058593 0.071855 0.119759 -0.034567 4C 1dxy 0.008758 0.082913 -0.154439 -0.066963 0.004989 0.004123 4C 2dz2 -0.197360 -0.121294 -0.155018 -0.532916 -0.191894 0.708869 4C 2dxz -0.408950 -0.130851 -0.001184 -0.168755 0.056332 0.149959 4C 2dyz -0.216896 0.096578 -0.181729 -0.908755 -0.310622 0.864509 4C 2dx2y2 0.480918 0.358000 -0.015173 -0.077936 -0.374157 -0.112145 4C 2dxy -0.302332 -0.105914 0.403193 -0.246610 -0.313332 0.101588 4C 1f0 0.045190 0.020026 -0.053827 -0.004292 0.060854 0.012304 4C 1f+1 -0.014005 -0.025927 0.025896 0.024052 0.096684 -0.036964 4C 1f-1 0.182543 0.028617 -0.012760 0.080582 0.057460 -0.018774 4C 1f+2 -0.044930 -0.026922 -0.013006 -0.023784 -0.074010 0.065958 4C 1f-2 0.044299 -0.036722 0.018130 0.093597 -0.017487 -0.006445 4C 1f+3 0.001490 0.007224 -0.000211 -0.061754 0.064998 0.018148 4C 1f-3 0.016252 -0.032102 -0.038796 0.081741 -0.002271 -0.046368 5C 1s -0.002180 0.001448 0.003036 -0.004260 0.014962 0.015874 5C 2s -0.006024 -0.002278 0.011402 -0.015692 0.056266 0.058751 5C 3s 0.502418 0.021338 -0.327712 0.271222 -1.370771 -0.763908 5C 4s -2.657205 0.406010 1.438476 -1.210540 5.540422 2.546942 5C 5s -1.818229 -0.251828 -0.020149 1.272620 0.361348 -1.710111 5C 1pz -0.013202 0.046697 0.058775 -0.056783 0.047464 0.118005 5C 1px -0.028351 0.042944 -0.054159 -0.061944 0.044064 0.070122 5C 1py 0.029873 -0.108218 -0.068863 0.103332 -0.093455 -0.194712 5C 2pz 0.187881 -0.531740 -0.491718 0.620350 -0.994158 -1.583900 5C 2px 0.381437 -0.572026 -0.067462 0.500232 -0.593266 -0.895401 5C 2py -0.412873 1.084240 0.775791 -1.136624 1.721247 2.684492 5C 3pz -0.994780 -0.946577 0.044377 -0.135989 1.152583 0.712209 5C 3px -0.428992 -0.461021 -0.088296 -0.143592 0.700557 0.433962 5C 3py 1.476476 1.455528 0.056112 -0.284858 -1.307610 -0.914120 5C 1dz2 -0.002226 -0.005122 0.116954 0.090762 0.109781 -0.011529 5C 1dxz -0.054874 -0.048269 -0.129453 0.034696 0.080385 0.014107 5C 1dyz 0.084319 -0.077911 -0.055675 -0.031932 -0.156309 -0.132742 5C 1dx2y2 0.049424 -0.073048 -0.033267 0.004808 0.082970 0.153974 5C 1dxy 0.046267 -0.075792 -0.025867 -0.010693 -0.009806 0.005707 5C 2dz2 0.189873 0.166622 -0.293215 -0.159337 -0.455091 -0.000109 5C 2dxz 0.213814 0.156682 0.404323 -0.174601 -0.064491 0.544226 5C 2dyz 0.342150 -0.181301 -0.186784 0.330796 -0.768364 -0.567184 5C 2dx2y2 -0.133220 -0.457699 -0.074364 0.363303 -0.218813 -0.907694 5C 2dxy -0.016153 0.028717 -0.178763 0.212448 -0.413130 -0.711135 5C 1f0 -0.068249 0.101025 0.010005 0.034522 0.003832 -0.029060 5C 1f+1 -0.003654 0.028744 -0.077819 0.051977 -0.072176 -0.035779 5C 1f-1 0.013396 0.013605 0.030506 0.020852 -0.036348 0.013696 5C 1f+2 -0.077193 0.066427 0.050654 -0.072579 0.077690 0.013834 5C 1f-2 -0.087351 0.046777 -0.000250 0.002424 0.049645 -0.043881 5C 1f+3 0.088653 -0.047943 0.016866 -0.004787 -0.062509 0.089183 5C 1f-3 -0.090529 0.006402 0.016107 0.085763 0.021077 -0.137941 6C 1s 0.000043 -0.003040 -0.002339 -0.004483 0.015066 -0.016325 6C 2s -0.005831 -0.007028 -0.008807 -0.016567 0.056639 -0.060423 6C 3s 0.185913 0.514639 0.265412 0.295671 -1.374858 0.808815 6C 4s -0.470769 -2.830116 -1.150621 -1.314459 5.550716 -2.746210 6C 5s -0.685037 -1.713957 -0.043875 1.276369 0.339002 1.699289 6C 1pz -0.042582 0.022255 0.050521 0.062618 -0.048989 0.120596 6C 1px -0.025926 0.046357 -0.063187 0.053382 -0.043369 0.074214 6C 1py 0.085244 -0.063099 -0.053682 -0.108379 0.095604 -0.200164 6C 2pz 0.423855 -0.335939 -0.395063 -0.663710 1.004077 -1.635230 6C 2px 0.388747 -0.558974 0.012572 -0.474500 0.614306 -0.935019 6C 2py -0.827920 0.739567 0.598897 1.192730 -1.742694 2.775397 6C 3pz 1.173314 0.787985 0.010921 0.137370 -1.159594 0.681578 6C 3px 0.608640 0.395885 -0.117868 0.138034 -0.702849 0.438319 6C 3py -1.736141 -1.124186 0.058929 0.291313 1.321687 -0.903859 6C 1dz2 -0.007317 0.001120 -0.122289 0.080296 0.114896 0.015041 6C 1dxz -0.057957 -0.039890 0.129863 0.045676 0.073868 -0.017681 6C 1dyz -0.038316 0.107966 0.055786 -0.027269 -0.159606 0.131010 6C 1dx2y2 -0.055310 0.067519 0.034514 0.007655 0.082435 -0.155723 6C 1dxy -0.053637 0.065665 0.026406 -0.009945 -0.012013 -0.007939 6C 2dz2 0.199386 0.125985 0.297814 -0.126350 -0.459120 0.006046 6C 2dxz 0.203946 0.182511 -0.386567 -0.218525 -0.053393 -0.546955 6C 2dyz -0.053379 0.412577 0.124168 0.335240 -0.776421 0.601441 6C 2dx2y2 -0.441029 0.016645 0.018672 0.356018 -0.230395 0.931461 6C 2dxy 0.009398 -0.030024 0.139943 0.242289 -0.400522 0.731100 6C 1f0 -0.072384 0.093827 0.013481 -0.034627 -0.004398 -0.028986 6C 1f+1 -0.030449 0.006107 -0.068785 -0.058522 0.073442 -0.030980 6C 1f-1 -0.021702 -0.015936 0.031339 -0.017652 0.035003 0.017320 6C 1f+2 -0.027439 0.101077 0.039693 0.076314 -0.078516 0.014056 6C 1f-2 -0.018855 0.099502 -0.003663 -0.003379 -0.049818 -0.040076 6C 1f+3 0.022824 -0.097959 0.018398 0.006859 0.059848 0.083789 6C 1f-3 0.011930 0.082848 0.025599 -0.084465 -0.021435 -0.136175 7C 1s 0.001026 -0.000862 0.000565 -0.014803 -0.005264 -0.012323 7C 2s 0.007216 0.003265 0.002565 -0.055103 -0.020551 -0.046046 7C 3s -0.265410 0.060434 -0.035180 1.326725 0.739523 1.124843 7C 4s 1.066229 -1.025778 0.150422 -5.512795 -3.179040 -4.619664 7C 5s 0.964437 0.117577 -0.296345 0.224065 -1.622680 -0.595063 7C 1pz 0.051952 0.127739 -0.024394 0.139000 0.007777 0.082761 7C 1px 0.003276 0.046778 -0.087039 0.020985 -0.007484 0.007895 7C 1py 0.046960 0.062599 -0.051832 0.083961 -0.003472 0.082412 7C 2pz -0.541094 -1.114406 0.510225 -2.080306 -0.521489 -1.672109 7C 2px -0.083864 -0.200788 0.338406 -0.280407 0.017553 -0.421202 7C 2py -0.370596 -0.607157 0.432250 -1.275762 -0.296081 -1.203751 7C 3pz -1.847174 -1.852022 -0.337016 0.986523 0.882461 -0.628471 7C 3px -0.654228 -0.314476 -0.165822 0.181691 0.267725 -0.287883 7C 3py -1.489229 -1.107769 -0.202352 1.134339 0.404992 -0.512390 7C 1dz2 -0.019894 -0.077218 -0.029842 0.070186 0.081057 0.071772 7C 1dxz -0.045806 -0.018218 -0.006188 0.077427 0.055060 0.021683 7C 1dyz -0.007671 -0.060997 -0.007318 -0.118082 -0.093870 -0.022603 7C 1dx2y2 -0.083371 0.010225 -0.068923 0.063804 0.118167 0.036728 7C 1dxy 0.078136 -0.014122 0.160286 -0.045163 0.005475 -0.007240 7C 2dz2 -0.109062 -0.115642 0.176795 -0.518985 -0.204213 -0.716528 7C 2dxz -0.236899 -0.375877 0.003689 -0.133361 0.079522 -0.153573 7C 2dyz 0.101086 -0.182624 0.224942 -0.869249 -0.308617 -0.870236 7C 2dx2y2 0.443917 0.360240 0.037128 -0.078637 -0.369771 0.108374 7C 2dxy -0.165620 -0.267776 -0.379433 -0.275247 -0.297903 -0.095582 7C 1f0 -0.015809 -0.026215 -0.059663 -0.001919 -0.061353 0.014275 7C 1f+1 0.034825 0.012479 0.022533 -0.020604 -0.097191 -0.038397 7C 1f-1 -0.029871 -0.138146 -0.003966 -0.081822 -0.057312 -0.019505 7C 1f+2 0.015365 0.022655 -0.017742 0.024875 0.074039 0.065747 7C 1f-2 0.044004 -0.037614 0.026670 -0.092983 0.017223 -0.004493 7C 1f+3 -0.005302 0.003744 -0.008321 0.062576 -0.065724 0.013408 7C 1f-3 0.027507 -0.024188 -0.029029 -0.084570 0.004012 -0.044257 8C 1s -0.007164 0.010198 0.002693 0.003267 -0.007652 0.004023 8C 2s -0.023822 0.036737 0.010028 0.013413 -0.031679 0.019563 8C 3s 0.027401 -0.155382 -0.193012 -0.337555 0.766283 -0.771486 8C 4s 0.275060 -0.261509 0.771748 1.605716 -3.040214 3.902542 8C 5s -2.303560 0.802749 0.236628 -0.855404 1.329783 -2.358943 8C 1pz -0.013445 0.038533 0.054261 0.074946 -0.124343 0.151406 8C 1px -0.063744 0.025942 0.019266 0.037028 -0.100999 0.086720 8C 1py 0.001525 -0.099541 -0.067592 -0.074180 0.293683 -0.252061 8C 2pz 0.465176 -0.788801 -0.267601 -0.380473 1.090106 -0.976534 8C 2px 0.303295 -0.851891 -0.136903 -0.429315 0.805727 -0.668470 8C 2py -0.818666 1.463206 0.850528 1.219762 -2.695333 2.787388 8C 3pz 0.223750 -0.079163 0.035860 0.020096 -0.023019 0.203022 8C 3px 0.279752 -0.015755 -0.197236 0.026540 -0.011288 0.183666 8C 3py -0.426232 0.102129 0.045654 -0.139286 0.236669 -0.393666 8C 1dz2 -0.011712 0.013233 0.041224 0.026015 -0.091716 0.117245 8C 1dxz 0.058651 -0.053673 0.021374 0.020202 -0.019903 0.060455 8C 1dyz -0.103193 0.179937 0.004294 0.037540 -0.152624 0.093016 8C 1dx2y2 -0.089081 0.136014 -0.017903 0.020566 -0.036739 -0.000550 8C 1dxy -0.051920 0.144443 0.118902 0.016580 -0.065586 0.015544 8C 2dz2 0.072186 -0.077791 -0.195277 -0.027910 0.345790 -0.306859 8C 2dxz -0.279151 0.116793 0.159657 0.042570 -0.101092 0.102319 8C 2dyz 0.224895 -0.662701 -0.265704 -0.396522 1.025647 -0.905278 8C 2dx2y2 0.210628 -0.452833 -0.013353 -0.195079 0.268023 -0.312882 8C 2dxy 0.341277 -0.459219 -0.171441 -0.236369 0.533695 -0.408886 8C 1f0 0.027244 0.000891 0.005966 -0.011214 0.016893 -0.044322 8C 1f+1 -0.020047 0.047647 -0.057479 -0.012073 0.042801 -0.095334 8C 1f-1 -0.027215 -0.014595 0.064878 -0.019936 -0.053304 0.068042 8C 1f+2 0.040215 -0.045390 0.055274 -0.012317 -0.021721 -0.001726 8C 1f-2 0.010183 -0.031143 -0.018355 0.034187 -0.007477 0.072299 8C 1f+3 -0.015654 0.048754 0.092734 -0.025515 -0.012585 -0.037561 8C 1f-3 -0.031792 0.015148 0.070382 0.029774 0.038309 -0.040202 9C 1s 0.004028 0.009833 -0.001874 0.009320 0.004949 0.006756 9C 2s 0.012404 0.034122 -0.007029 0.037231 0.018085 0.025611 9C 3s -0.017807 -0.119694 0.097941 -0.795958 -0.290918 -0.721597 9C 4s -0.028074 -0.048060 -0.376503 3.163652 0.857883 3.240571 9C 5s 1.765424 2.608708 0.261200 -1.300720 0.514021 1.047561 9C 1pz -0.002815 0.054104 -0.033693 0.280419 0.144290 0.245785 9C 1px -0.034565 -0.032492 -0.018672 0.062808 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1f+3 -0.012203 -0.000334 -0.017862 0.005348 0.013810 0.003439 35O 1f-3 0.008935 0.002097 0.000511 -0.007885 -0.024492 -0.005866 444 445 446 447 448 449 2.80569 2.81606 2.84489 2.85595 2.85663 2.85980 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.003172 -0.007524 0.003621 -0.001056 0.004892 -0.001173 0Cu 2s -0.000479 0.006497 -0.003651 0.002239 0.000775 0.000388 0Cu 3s 0.042429 -0.091888 0.043394 -0.010684 0.067996 -0.015346 0Cu 4s -0.045084 0.027286 -0.004144 -0.012123 -0.085329 0.012883 0Cu 5s 0.222868 1.082919 -0.398053 -0.047869 0.225763 -0.009534 0Cu 6s 0.093220 -0.344026 -0.021073 0.152221 0.433230 -0.075973 0Cu 1pz -0.035024 -0.002776 0.015795 0.076852 -0.010972 0.013849 0Cu 1px 0.006936 0.019384 0.011493 0.021417 -0.018867 0.018484 0Cu 1py -0.068688 0.025518 0.049093 -0.037304 -0.017274 -0.038015 0Cu 2pz 0.136512 0.009014 -0.064817 -0.300016 0.040214 -0.056264 0Cu 2px -0.026772 -0.077387 -0.044371 -0.085206 0.072075 -0.072633 0Cu 2py 0.264509 -0.100255 -0.192605 0.150667 0.070923 0.146385 0Cu 3pz -0.234684 -0.000257 0.140713 0.524685 -0.042837 0.116996 0Cu 3px 0.041948 0.150813 0.072070 0.163100 -0.111476 0.129818 0Cu 3py -0.421598 0.182154 0.345124 -0.305965 -0.153337 -0.234036 0Cu 1dz2 -0.013543 -0.006766 0.032734 0.015329 -0.017061 0.002790 0Cu 1dxz 0.012421 -0.041274 -0.005744 -0.037335 0.026405 0.008175 0Cu 1dyz -0.005011 0.005623 -0.004143 -0.029967 -0.010070 -0.042219 0Cu 1dx2y2 -0.013650 0.041554 -0.008553 -0.017981 0.022861 -0.014716 0Cu 1dxy 0.051870 -0.010012 -0.027763 0.036815 0.013827 0.038197 0Cu 2dz2 0.017968 0.006387 -0.002191 -0.011251 0.018384 -0.009537 0Cu 2dxz -0.004439 0.020972 0.007218 0.029490 -0.024909 -0.012508 0Cu 2dyz 0.015831 0.021149 0.061092 0.033687 0.002481 0.016940 0Cu 2dx2y2 0.010196 -0.010848 0.011028 0.021948 -0.030409 0.011132 0Cu 2dxy -0.054376 0.028660 0.041030 -0.028819 -0.011839 -0.047907 0Cu 3dz2 -0.005424 -0.001581 -0.217887 -0.031274 0.006479 0.028949 0Cu 3dxz -0.063525 0.145544 0.007224 0.095736 -0.018065 0.032290 0Cu 3dyz -0.064768 -0.188299 -0.396556 0.022997 0.051112 0.174056 0Cu 3dx2y2 0.010287 -0.209496 -0.005256 -0.003146 0.029745 0.035444 0Cu 3dxy -0.015109 -0.107279 -0.061103 -0.073896 -0.037734 0.025128 0Cu 4pz 0.461731 0.074997 -0.359308 -1.548522 -0.164926 -0.302097 0Cu 4px -0.033215 -0.412492 -0.036868 -0.467231 0.118796 -0.242415 0Cu 4py 0.433617 -0.580113 -0.994089 0.738041 0.335483 0.370118 0Cu 4dz2 0.070478 0.272236 0.197129 -0.106295 -0.260699 -0.351201 0Cu 4dxz -0.160000 0.512911 0.268070 0.035142 0.001866 0.649487 0Cu 4dyz 0.239475 0.149256 0.214937 -0.289918 0.301291 -0.081535 0Cu 4dx2y2 0.162252 -0.597406 0.185864 0.259832 0.719083 0.073399 0Cu 4dxy 0.403802 -0.193269 0.485036 -0.327886 -0.557696 0.252128 0Cu 1f0 0.001711 0.001278 0.001756 -0.008582 -0.006501 0.000321 0Cu 1f+1 -0.000786 0.000132 0.000691 -0.000933 0.000657 0.001549 0Cu 1f-1 0.003586 0.005965 0.011144 -0.005988 -0.001371 0.005946 0Cu 1f+2 -0.000748 -0.003913 -0.002888 -0.007562 -0.007200 -0.004781 0Cu 1f-2 0.001346 -0.000448 0.000125 -0.009021 -0.006026 0.003271 0Cu 1f+3 -0.001440 0.000294 0.001631 0.006061 0.006192 0.000672 0Cu 1f-3 0.000679 0.000749 0.003656 -0.003684 -0.002085 -0.000366 1Cu 1s -0.002691 -0.007583 0.003716 0.000969 -0.004812 0.001238 1Cu 2s 0.000103 0.006490 -0.003756 0.002334 0.000414 0.000331 1Cu 3s -0.036487 -0.092700 0.044514 0.017085 -0.064924 0.017429 1Cu 4s 0.042686 0.028403 -0.004305 -0.044511 0.069040 -0.022907 1Cu 5s -0.297319 1.080176 -0.402887 0.055604 -0.229061 0.025765 1Cu 6s -0.061108 -0.341525 -0.015925 0.307116 -0.312749 0.131319 1Cu 1pz -0.038306 -0.002754 -0.018130 -0.062672 -0.042854 -0.003528 1Cu 1px 0.007686 -0.020225 -0.011228 -0.013684 -0.026661 0.013402 1Cu 1py -0.062819 -0.028810 -0.050054 0.051885 0.006517 -0.024908 1Cu 2pz 0.149198 0.012362 0.073835 0.246505 0.165027 0.011750 1Cu 2px -0.029748 0.080646 0.043326 0.055583 0.103409 -0.052295 1Cu 2py 0.241467 0.112848 0.196273 -0.207784 -0.024458 0.093864 1Cu 3pz -0.255754 -0.034657 -0.155301 -0.449556 -0.264748 -0.003819 1Cu 3px 0.047630 -0.156230 -0.070151 -0.116389 -0.174304 0.089882 1Cu 3py -0.380027 -0.201377 -0.350711 0.405937 0.034264 -0.130986 1Cu 1dz2 0.013740 -0.003926 0.032305 0.004787 0.022124 -0.000377 1Cu 1dxz -0.010958 -0.043956 -0.007405 -0.017598 -0.039223 -0.015406 1Cu 1dyz 0.003287 0.004431 -0.003972 -0.036790 -0.006038 0.033448 1Cu 1dx2y2 0.009734 0.042144 -0.010153 -0.010868 -0.028482 0.012186 1Cu 1dxy -0.049782 -0.013284 -0.029950 0.051047 0.009079 -0.025439 1Cu 2dz2 -0.018109 0.003064 -0.001582 -0.000829 -0.020639 0.007811 1Cu 2dxz 0.004205 0.023569 0.009484 0.010197 0.033985 0.017514 1Cu 2dyz -0.016422 0.020602 0.060657 0.033873 0.015903 -0.008666 1Cu 2dx2y2 -0.008774 -0.011645 0.012182 0.010429 0.037443 -0.007746 1Cu 2dxy 0.051381 0.031862 0.043028 -0.043896 -0.006358 0.037161 1Cu 3dz2 0.005741 -0.000857 -0.218960 -0.024340 -0.025116 -0.033471 1Cu 3dxz 0.055633 0.148290 0.004736 0.082545 0.062129 -0.007607 1Cu 3dyz 0.082861 -0.176935 -0.395026 0.064957 -0.045293 -0.158727 1Cu 3dx2y2 0.007087 -0.207769 -0.001554 0.019108 -0.030891 -0.036344 1Cu 3dxy 0.018456 -0.105768 -0.058465 -0.087189 -0.010800 -0.047470 1Cu 4pz 0.517142 -0.027478 0.377753 1.471694 0.529099 0.078371 1Cu 4px -0.046683 0.423344 0.032821 0.399427 0.316309 -0.119748 1Cu 4py 0.314646 0.591432 0.999204 -0.898583 -0.112683 0.123422 1Cu 4dz2 -0.099234 0.258582 0.205847 -0.307131 0.175837 0.304706 1Cu 4dxz 0.122123 0.507382 0.254987 0.181497 0.043034 -0.623760 1Cu 4dyz -0.250732 0.128373 0.219035 -0.179947 -0.394992 0.010461 1Cu 4dx2y2 -0.097303 -0.580124 0.189663 0.555726 -0.496326 0.024263 1Cu 4dxy -0.412992 -0.219864 0.473752 -0.485436 0.382349 -0.359890 1Cu 1f0 0.002182 -0.001229 -0.001723 0.010060 -0.002018 0.002784 1Cu 1f+1 -0.000726 -0.000142 -0.000704 0.000132 0.001033 0.001751 1Cu 1f-1 0.004196 -0.005574 -0.010913 0.003799 0.001264 0.007471 1Cu 1f+2 -0.000653 0.003691 0.002723 0.010765 -0.002982 -0.002499 1Cu 1f-2 0.001683 0.000529 -0.000110 0.009499 -0.001248 0.005731 1Cu 1f+3 -0.001683 -0.000302 -0.001681 -0.008177 0.002808 -0.001144 1Cu 1f-3 0.000903 -0.000656 -0.003612 0.004080 -0.000277 0.000702 2C 1s -0.003476 -0.004682 0.008466 0.004882 -0.002147 -0.006476 2C 2s -0.017857 -0.016159 0.031211 0.014370 -0.008359 -0.020893 2C 3s 0.767029 0.277055 -0.867925 -0.093300 0.306677 0.382575 2C 4s -3.921865 -1.187870 3.914581 0.199664 -1.694771 -1.563615 2C 5s 2.303257 -0.479585 0.069096 1.505144 0.484370 -2.683085 2C 1pz 0.254091 0.098914 -0.293509 -0.042447 0.124818 0.126549 2C 1px 0.042468 0.044893 -0.023704 0.023654 0.031671 0.048154 2C 1py 0.162071 0.058445 -0.196207 -0.025566 0.072829 0.085472 2C 2pz -2.719305 -1.104366 2.941085 0.541080 -1.277149 -1.348270 2C 2px -0.681849 -0.191537 0.647791 -0.038465 -0.402590 -0.439630 2C 2py -1.059659 -0.902967 1.901492 0.315224 -0.802823 -1.085759 2C 3pz 0.395627 -0.129452 0.138242 0.360849 0.129613 -0.687621 2C 3px 0.049034 -0.002588 0.106135 -0.084864 -0.091074 -0.170962 2C 3py 0.219928 0.125196 -0.029717 0.073992 0.216957 -0.356112 2C 1dz2 0.048404 0.066183 -0.003863 -0.072914 0.002998 0.046266 2C 1dxz 0.002228 -0.032072 -0.113654 0.057357 0.012386 0.014025 2C 1dyz 0.073919 0.016684 -0.064401 0.019743 0.013216 0.038080 2C 1dx2y2 0.113600 -0.021091 -0.045333 0.035305 0.040187 -0.016716 2C 1dxy 0.086295 0.001078 0.001620 0.002414 0.010279 -0.013306 2C 2dz2 -0.475629 -0.339400 0.727232 0.264723 -0.302245 -0.358966 2C 2dxz -0.046854 -0.195774 0.346895 -0.028971 -0.210412 -0.298638 2C 2dyz -0.895718 -0.360305 0.966524 0.133861 -0.385924 -0.488180 2C 2dx2y2 0.019530 0.114953 -0.275528 -0.082686 0.058497 0.149362 2C 2dxy -0.382076 -0.000841 0.084949 -0.144494 -0.059286 0.027514 2C 1f0 0.033726 0.059895 0.042561 -0.075331 0.024571 -0.026028 2C 1f+1 0.032772 -0.014408 -0.008631 0.090787 0.049843 -0.033658 2C 1f-1 0.000506 -0.033713 0.060818 -0.018321 -0.037407 -0.040028 2C 1f+2 0.103660 0.040098 -0.059714 -0.001090 0.091677 0.007193 2C 1f-2 0.023549 -0.012898 0.048375 0.099780 0.026456 0.005663 2C 1f+3 0.036476 -0.011449 0.008446 0.055187 0.023693 0.017011 2C 1f-3 -0.105651 -0.002382 0.035745 -0.023053 -0.049772 0.005258 3C 1s 0.006703 -0.009412 -0.003371 -0.003526 -0.008008 0.001797 3C 2s 0.025392 -0.034309 -0.011917 -0.011957 -0.025979 0.007501 3C 3s -0.726174 0.747731 0.306624 0.228661 0.481201 -0.319921 3C 4s 3.279866 -3.165502 -1.307259 -1.012303 -1.985314 1.791963 3C 5s 1.120549 -0.382874 -0.372547 0.173238 -2.898795 -0.318017 3C 1pz -0.148977 0.140296 0.083117 0.025218 0.096194 -0.069875 3C 1px -0.089824 0.085949 0.018531 0.086322 0.055716 -0.045873 3C 1py 0.251537 -0.266661 -0.082828 -0.047867 -0.164221 0.133136 3C 2pz 1.216377 -1.790479 -0.741209 -0.411381 -1.126328 0.681445 3C 2px 0.859712 -1.059859 -0.397248 -0.241034 -0.592253 0.587119 3C 2py -2.484443 2.611053 0.956634 0.818036 1.774023 -1.331755 3C 3pz 0.205520 0.064535 -0.180772 -0.047862 -0.326197 -0.222214 3C 3px 0.039797 0.034266 0.035041 0.084182 -0.280108 -0.036674 3C 3py -0.385096 0.184549 0.146223 -0.007422 0.740952 0.057901 3C 1dz2 0.048566 -0.024851 0.027690 -0.033700 -0.031760 0.025000 3C 1dxz 0.011743 0.039144 0.054183 0.026835 0.033266 0.024027 3C 1dyz 0.070908 -0.078729 -0.004945 -0.057029 -0.043107 0.015198 3C 1dx2y2 0.038208 -0.088902 -0.062175 -0.042727 -0.052105 0.009864 3C 1dxy 0.026948 -0.003652 0.023420 0.152049 0.006132 -0.000511 3C 2dz2 -0.187339 0.161784 -0.071667 0.119993 0.164714 -0.089533 3C 2dxz 0.175792 -0.324302 -0.195088 -0.183347 -0.312507 0.079184 3C 2dyz -0.784571 0.764761 0.254684 0.204040 0.469861 -0.305266 3C 2dx2y2 -0.458311 0.781849 0.434610 0.124669 0.492084 -0.357919 3C 2dxy -0.436859 0.514093 0.130921 0.173416 0.315369 -0.272648 3C 1f0 -0.001474 0.038427 0.028039 -0.021724 0.018330 -0.000326 3C 1f+1 0.054769 0.004467 0.049969 0.021094 -0.004066 0.053575 3C 1f-1 -0.031125 0.008219 -0.136699 0.025720 -0.001997 -0.067422 3C 1f+2 -0.011456 0.014328 -0.021640 0.023296 0.032446 -0.017377 3C 1f-2 -0.058377 0.060809 0.022413 -0.000943 0.013803 -0.055184 3C 1f+3 0.037951 -0.065133 -0.076162 -0.069229 -0.025938 0.023071 3C 1f-3 0.042961 -0.038474 0.008719 -0.004051 0.045334 0.036729 4C 1s 0.016539 0.007347 -0.009813 -0.000166 0.005046 0.005563 4C 2s 0.061097 0.026146 -0.041585 -0.000493 0.020674 0.021026 4C 3s -0.836943 -0.462377 1.240476 0.066712 -0.165302 -0.808567 4C 4s 2.897264 1.877299 -5.503923 -0.396305 0.438163 4.082839 4C 5s -1.596123 -0.305782 -1.208669 -0.330529 -0.533295 2.112114 4C 1pz 0.200874 0.052676 -0.141706 0.018848 0.088556 0.020964 4C 1px 0.026054 -0.007603 -0.049444 -0.061220 0.017138 0.008094 4C 1py 0.129757 0.032282 -0.118658 -0.036359 0.115655 0.019223 4C 2pz -2.681111 -1.069606 2.298108 0.346777 -1.583520 -0.610481 4C 2px -0.607350 -0.020869 0.708741 0.081052 -0.334457 -0.131531 4C 2py -1.774010 -0.659563 1.628891 0.302676 -1.241113 -0.400166 4C 3pz 0.940884 0.073833 -0.925963 0.909885 0.945939 -1.309820 4C 3px -0.024824 0.167622 -0.262825 -0.300058 0.333160 -0.132231 4C 3py 0.720596 -0.543444 -0.208212 0.715022 -0.121690 -1.024637 4C 1dz2 -0.098700 -0.066427 0.003756 -0.015842 -0.061743 0.039912 4C 1dxz -0.115060 -0.074023 -0.031387 -0.024600 -0.099895 -0.011525 4C 1dyz 0.135681 0.011659 0.085690 0.100778 0.046996 -0.115777 4C 1dx2y2 0.052520 -0.004781 -0.091686 0.006045 0.055669 0.002342 4C 1dxy 0.015200 0.051496 0.061667 -0.096723 0.008666 0.015012 4C 2dz2 0.809093 0.372137 -0.717568 -0.098535 0.557482 0.317863 4C 2dxz 0.535526 0.242559 -0.235598 -0.056329 0.409872 -0.014737 4C 2dyz 0.813515 0.365621 -1.152336 -0.196827 0.413280 0.670507 4C 2dx2y2 -0.659905 -0.089524 0.289589 0.100310 -0.459405 0.039187 4C 2dxy 0.092062 -0.062927 -0.339530 0.071598 -0.115763 -0.001418 4C 1f0 0.074945 0.055768 -0.010031 -0.127170 0.047023 -0.030189 4C 1f+1 0.132842 -0.048161 0.030408 0.113452 0.030871 -0.048206 4C 1f-1 0.037388 -0.015692 0.023113 0.031477 0.069557 -0.048269 4C 1f+2 -0.048155 0.031848 -0.126537 -0.013484 0.042393 0.084669 4C 1f-2 -0.003140 0.040711 -0.090073 -0.023853 0.145093 -0.015481 4C 1f+3 0.033734 -0.102669 -0.002061 -0.026967 -0.140859 -0.046638 4C 1f-3 -0.024906 0.079422 0.025755 -0.065001 0.133765 -0.005852 5C 1s -0.012022 0.012292 0.000693 0.000597 0.006400 -0.005321 5C 2s -0.045208 0.047185 0.005241 0.004000 0.024631 -0.021614 5C 3s 1.149893 -1.194871 -0.490900 -0.095732 -0.899084 0.165338 5C 4s -4.826225 5.143231 2.456210 0.380908 4.452619 -0.415357 5C 5s -0.745266 0.518541 1.476223 -0.673749 2.033381 0.523402 5C 1pz -0.075257 0.061329 0.018493 0.071663 0.036823 -0.095178 5C 1px -0.049875 0.086783 0.048983 -0.025503 0.016630 -0.092480 5C 1py 0.079670 -0.117832 -0.037747 -0.080115 -0.037392 0.082462 5C 2pz 1.020694 -1.255592 -0.337523 -0.701413 -0.613113 1.110477 5C 2px 0.778309 -0.866013 -0.260481 0.011608 -0.211305 0.776051 5C 2py -1.656172 2.164974 0.632071 1.006962 0.947489 -1.611733 5C 3pz 0.380930 -0.295322 0.279860 -0.032341 -1.097451 0.346983 5C 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-0.064727 0.133383 -0.402511 31O 1px -0.016320 -0.045066 0.017450 -0.023608 0.045835 0.028515 31O 1py 0.045784 -0.188660 -0.171132 -0.059270 -0.041050 -0.226955 31O 2pz -0.153002 0.399772 0.175463 0.138245 -0.126572 0.728052 31O 2px 0.088557 0.142112 0.073455 0.112805 -0.108714 -0.153744 31O 2py -0.012547 0.369068 0.339895 0.093742 -0.007057 0.201130 31O 3pz -0.201209 -0.320683 -0.065857 -0.240695 0.488525 -0.465588 31O 3px 0.336768 0.351495 0.422515 -0.339604 -0.613948 -0.324916 31O 3py 0.172005 -0.652306 -0.305178 0.283659 -0.238226 -0.559729 31O 1dz2 0.004820 0.008316 -0.000786 0.000583 0.000338 0.005684 31O 1dxz 0.002686 -0.003476 -0.001565 0.001225 0.002472 -0.005627 31O 1dyz 0.004593 -0.002312 0.006702 0.008044 0.001941 -0.006390 31O 1dx2y2 0.001619 0.004058 -0.005055 0.007296 0.000530 0.002021 31O 1dxy 0.001215 0.004273 -0.005129 0.000321 -0.000979 0.001705 31O 2dz2 0.093880 -0.010427 -0.021360 0.024244 0.025690 -0.065847 31O 2dxz 0.042474 0.006534 -0.017548 0.022059 -0.023069 -0.015839 31O 2dyz 0.038116 0.122955 0.113825 -0.052390 -0.096692 -0.073783 31O 2dx2y2 -0.023394 0.046063 -0.039040 -0.073915 0.015206 -0.079518 31O 2dxy 0.057846 0.157474 0.058610 -0.031242 -0.019375 0.120382 31O 1f0 0.006966 0.010010 0.001822 0.011214 -0.000829 0.001425 31O 1f+1 0.005837 0.008818 -0.016506 -0.009521 -0.003918 0.010872 31O 1f-1 -0.002627 -0.000676 0.001921 -0.002047 0.000245 -0.008072 31O 1f+2 0.003475 -0.007323 0.005228 0.008512 0.008181 -0.009558 31O 1f-2 -0.001592 -0.002730 -0.003865 0.010050 0.009259 0.010284 31O 1f+3 -0.000967 -0.005630 0.009479 -0.008083 -0.002698 -0.010196 31O 1f-3 -0.010277 -0.010329 -0.020502 -0.005651 0.001355 -0.000647 32O 1s -0.004197 -0.008646 0.000090 0.000939 -0.005444 0.000150 32O 2s -0.015054 -0.028660 0.001819 0.003565 -0.018303 0.000056 32O 3s 0.119251 0.165495 -0.047922 -0.029647 0.111055 0.011529 32O 4s -0.219238 -0.295411 0.147083 0.082831 -0.177868 -0.023226 32O 5s 0.012360 0.883364 0.151250 -0.209213 0.447907 -0.207852 32O 1pz -0.060111 0.041921 -0.014486 0.055990 -0.027508 0.028690 32O 1px 0.033187 -0.133709 0.094385 -0.088096 0.056960 -0.022164 32O 1py -0.044631 -0.166148 0.152329 -0.084759 -0.004109 -0.045298 32O 2pz -0.016934 -0.056637 0.041261 -0.114102 0.020802 -0.086827 32O 2px -0.065525 0.119606 -0.210122 0.151603 -0.148264 0.049912 32O 2py 0.051128 0.343457 -0.183671 0.131258 0.032102 0.054879 32O 3pz -0.258147 -0.090738 -0.001158 0.027587 -0.231519 -0.106324 32O 3px 0.043006 0.159662 0.058357 -0.242070 0.079677 -0.073431 32O 3py -0.214920 -0.155970 0.225917 -0.105351 0.206779 -0.205552 32O 1dz2 0.002354 -0.002107 -0.000254 0.002740 0.001210 0.001318 32O 1dxz -0.004541 -0.006503 -0.003805 -0.002721 -0.004360 -0.001372 32O 1dyz 0.001216 0.000904 0.001583 -0.002862 -0.001209 0.002971 32O 1dx2y2 0.000705 0.004257 -0.001239 -0.004650 -0.000096 0.000225 32O 1dxy -0.003893 0.000278 -0.001758 0.003676 0.002591 -0.000787 32O 2dz2 -0.026916 0.025400 0.037637 0.043607 -0.011333 -0.006876 32O 2dxz -0.009179 -0.001112 -0.015896 -0.029557 -0.021543 0.015370 32O 2dyz -0.069500 -0.005952 0.013945 -0.042535 -0.038844 -0.005559 32O 2dx2y2 0.029253 0.045805 0.023602 -0.080929 0.019509 0.001049 32O 2dxy -0.050071 -0.040902 -0.058452 0.016082 -0.018109 0.000924 32O 1f0 -0.004145 -0.000100 0.002759 0.001118 0.001636 -0.000709 32O 1f+1 0.002744 -0.000958 -0.001484 -0.002117 -0.002161 -0.000477 32O 1f-1 -0.008004 0.000661 0.006508 -0.006260 0.003424 -0.002674 32O 1f+2 0.004310 0.002677 -0.000732 -0.000876 0.002973 0.001938 32O 1f-2 0.002591 -0.000848 0.001656 0.005552 0.003646 -0.004187 32O 1f+3 0.000241 0.004328 -0.002017 -0.001936 0.001511 -0.001774 32O 1f-3 -0.004127 -0.002806 -0.003432 0.002344 0.000217 0.001400 33O 1s -0.000870 0.002999 0.000659 0.002865 0.002540 0.006781 33O 2s -0.003834 0.009862 0.000960 0.009737 0.008803 0.023080 33O 3s 0.083851 -0.066803 0.010406 -0.084717 -0.031315 -0.181795 33O 4s -0.569155 0.124745 -0.424139 0.316642 -0.152856 0.353913 33O 5s -0.261389 0.087127 2.073434 -0.238085 -0.738767 0.695653 33O 1pz 0.254296 0.173045 0.024245 -0.286279 -0.208189 -0.112791 33O 1px 0.023387 0.129347 -0.043865 -0.144355 -0.252141 -0.121775 33O 1py -0.119588 -0.251477 0.192014 0.086708 0.426596 0.209436 33O 2pz -0.559132 -0.242198 0.036535 0.504649 0.168690 0.313203 33O 2px 0.170365 -0.211797 0.023753 0.147566 0.517005 0.039819 33O 2py 0.188618 0.406213 -0.260463 -0.118819 -0.666719 -0.334190 33O 3pz 0.251243 0.344008 -0.291060 -0.694019 -0.642541 0.279062 33O 3px -0.069509 0.102281 -0.852027 0.111867 -0.123742 -0.706937 33O 3py -0.253171 -0.425757 -0.026465 -0.151627 0.560194 0.200696 33O 1dz2 -0.006215 -0.010498 -0.002941 -0.001222 0.002477 0.001566 33O 1dxz 0.005575 -0.007133 0.001035 -0.004537 0.006087 0.000797 33O 1dyz 0.004432 0.002517 -0.001112 0.000557 -0.006592 -0.002271 33O 1dx2y2 -0.004241 -0.000325 0.003573 -0.000941 -0.002888 -0.001936 33O 1dxy -0.000366 -0.002098 0.007000 0.000018 0.006181 0.002114 33O 2dz2 0.001852 0.020469 0.102655 -0.069980 -0.115931 -0.062473 33O 2dxz 0.074884 -0.071687 0.006773 0.056664 0.113157 -0.049329 33O 2dyz 0.036795 0.000624 0.236483 0.041445 0.055102 -0.009591 33O 2dx2y2 -0.004727 -0.025592 0.028937 -0.023099 -0.018787 0.062681 33O 2dxy 0.063974 0.033283 0.033123 -0.039709 -0.038564 0.026085 33O 1f0 -0.010981 -0.001396 -0.010978 -0.016534 -0.002942 -0.002916 33O 1f+1 0.006155 -0.012104 -0.002661 -0.010221 0.013829 -0.007929 33O 1f-1 0.003872 -0.003621 -0.001631 -0.003184 -0.001339 -0.005313 33O 1f+2 -0.009870 -0.000211 0.013132 -0.000601 -0.001461 0.010448 33O 1f-2 0.007872 -0.001761 0.004099 -0.000559 0.004452 0.003184 33O 1f+3 -0.005809 -0.007432 0.001191 -0.003259 0.004239 0.003639 33O 1f-3 -0.009664 0.004212 -0.011228 0.013974 -0.008907 0.007805 34O 1s 0.000674 0.003534 -0.003840 -0.002375 0.002398 0.003687 34O 2s 0.002573 0.012145 -0.013064 -0.006617 0.007780 0.013937 34O 3s -0.007868 -0.078874 0.105556 0.031309 -0.068700 -0.158478 34O 4s 0.070707 0.340624 -0.154673 0.212099 0.158786 0.709397 34O 5s -0.426414 -1.435397 -0.631623 -1.438057 0.595112 0.270643 34O 1pz 0.046790 -0.188299 0.046321 -0.009397 0.171973 -0.363486 34O 1px -0.010482 -0.033449 0.023011 -0.009552 0.034310 -0.115819 34O 1py 0.121002 0.075297 0.176849 0.061560 0.100187 -0.153979 34O 2pz -0.092287 0.276851 -0.023537 -0.035320 -0.296351 0.519122 34O 2px -0.070449 -0.019159 -0.122025 -0.077744 0.090194 0.471659 34O 2py -0.160484 -0.088123 -0.251441 -0.039053 -0.179833 0.145306 34O 3pz 0.054868 -0.334862 -0.035958 0.301235 0.187064 -0.587847 34O 3px -0.201829 -0.451294 -0.487122 -0.266982 0.837655 0.112277 34O 3py 0.034083 -0.147621 0.435435 -0.393732 -0.126125 -0.474876 34O 1dz2 0.001159 0.004474 -0.000291 -0.004218 -0.002244 0.001298 34O 1dxz -0.000513 0.002753 -0.000010 0.006180 -0.000466 0.006076 34O 1dyz 0.001002 0.001307 0.003743 0.000611 -0.001183 0.000355 34O 1dx2y2 0.001939 0.006588 -0.005137 -0.004291 -0.001067 0.004572 34O 1dxy 0.000156 0.000158 0.002879 -0.006735 -0.004660 0.001328 34O 2dz2 0.061763 0.079485 0.036614 0.049050 -0.036009 -0.005708 34O 2dxz 0.029740 -0.086392 0.069307 -0.060136 -0.042210 -0.123855 34O 2dyz 0.042303 0.115899 0.032094 0.127412 -0.007059 0.108334 34O 2dx2y2 0.012313 0.030661 -0.039557 0.021932 0.105188 0.031496 34O 2dxy -0.031143 0.070509 0.106572 0.108851 0.033562 -0.036266 34O 1f0 0.008933 0.012583 -0.001205 -0.006941 0.003638 0.014707 34O 1f+1 0.003387 0.015567 0.003100 0.002334 -0.004240 0.001321 34O 1f-1 -0.001088 -0.003121 -0.005410 -0.002950 0.000886 0.002836 34O 1f+2 0.001395 0.002712 0.013044 -0.007308 -0.005132 -0.003419 34O 1f-2 -0.002963 -0.003733 -0.001872 -0.008674 -0.000685 -0.005916 34O 1f+3 0.007141 0.004279 -0.002362 0.014983 -0.003073 -0.001632 34O 1f-3 -0.005676 0.010679 -0.010181 -0.005675 0.001110 0.020595 35O 1s 0.000175 0.003881 -0.000041 0.002262 -0.004888 0.006404 35O 2s -0.000187 0.013729 -0.000280 0.009083 -0.017394 0.020038 35O 3s 0.046478 -0.105988 -0.004675 -0.090029 0.161275 -0.123754 35O 4s -0.355428 0.342157 -0.112558 0.306870 -0.526730 -0.014316 35O 5s -0.600973 -0.713754 0.706940 -0.272155 -0.544982 1.146367 35O 1pz 0.043712 -0.012622 -0.094809 0.326230 -0.125344 0.089498 35O 1px 0.149120 0.066606 -0.053716 0.087326 -0.074921 -0.046908 35O 1py -0.079036 -0.143345 0.228137 -0.231245 0.303824 0.105123 35O 2pz -0.092031 0.009502 0.132373 -0.495654 0.122997 -0.117535 35O 2px -0.433996 -0.072144 0.148888 -0.070536 -0.115598 0.141375 35O 2py 0.017118 0.186848 -0.368610 0.346059 -0.571314 -0.096175 35O 3pz -0.060079 0.271245 -0.314799 0.840479 -0.227038 0.100417 35O 3px 0.008289 0.047089 0.101860 0.132976 -0.515578 0.706884 35O 3py -0.368157 -0.341951 0.430461 0.157760 0.515209 0.534028 35O 1dz2 0.001560 -0.006232 0.004172 -0.000812 0.003984 -0.000474 35O 1dxz -0.006679 0.001796 0.002995 -0.001183 0.002276 0.000817 35O 1dyz 0.001492 0.003743 0.006749 -0.003083 -0.000259 0.002902 35O 1dx2y2 -0.004290 -0.001392 0.001536 -0.000153 0.005943 0.000610 35O 1dxy -0.003090 0.005438 0.002412 0.001656 -0.002845 0.002185 35O 2dz2 0.115074 -0.040500 0.053729 -0.034359 0.023485 -0.038778 35O 2dxz -0.082368 -0.006895 -0.076316 0.131902 -0.055787 0.000503 35O 2dyz 0.003138 -0.044920 0.086215 -0.046465 0.017408 0.091368 35O 2dx2y2 0.020221 0.092451 0.000468 0.119344 -0.080102 0.002199 35O 2dxy -0.118242 -0.066741 0.057157 -0.025788 0.029534 0.106045 35O 1f0 0.004453 -0.012048 0.002496 0.005307 0.017243 0.003753 35O 1f+1 -0.014465 -0.002997 -0.014357 0.009798 0.004842 -0.001140 35O 1f-1 0.009690 0.003151 0.016906 0.003322 0.009619 -0.002711 35O 1f+2 -0.002269 -0.000838 -0.002229 0.006083 0.001429 -0.001332 35O 1f-2 -0.008031 0.011337 -0.000588 0.007202 -0.013860 -0.002111 35O 1f+3 0.002477 -0.007740 -0.006748 -0.002319 0.010453 0.002308 35O 1f-3 0.010688 0.009612 -0.002769 -0.004884 -0.002306 -0.008739 450 451 452 453 454 455 2.86917 2.88418 2.88548 2.91094 2.91684 2.96956 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.001419 0.000665 0.002651 -0.003092 0.001996 -0.005815 0Cu 2s -0.001489 -0.000193 -0.002253 -0.003388 0.002763 -0.004175 0Cu 3s -0.021854 0.008790 0.032812 -0.047921 0.031848 -0.086774 0Cu 4s 0.039397 -0.005192 0.011286 0.082111 -0.062534 0.113588 0Cu 5s 0.209766 0.005076 -0.449242 -0.628602 0.480788 -0.338291 0Cu 6s -0.261053 0.012313 -0.053911 0.390094 -0.268953 -0.031539 0Cu 1pz 0.039440 -0.000613 0.022874 0.021257 -0.024918 -0.010923 0Cu 1px 0.030018 -0.003995 -0.059038 -0.046256 0.032062 0.055767 0Cu 1py 0.040157 0.003183 -0.016260 0.004725 -0.015187 0.020795 0Cu 2pz -0.158303 0.003752 -0.090698 -0.084127 0.099419 0.041746 0Cu 2px -0.118149 0.016211 0.233626 0.181201 -0.125441 -0.218305 0Cu 2py -0.157361 -0.012130 0.064210 -0.019082 0.059983 -0.082045 0Cu 3pz 0.313703 -0.020613 0.167096 0.154585 -0.190282 -0.059616 0Cu 3px 0.213062 -0.033401 -0.425107 -0.318183 0.217861 0.366967 0Cu 3py 0.280366 0.018792 -0.116198 0.038955 -0.111640 0.145192 0Cu 1dz2 -0.005647 0.020458 0.015639 -0.025460 -0.089236 -0.000492 0Cu 1dxz -0.036748 0.003884 0.033599 -0.000464 -0.042573 -0.024242 0Cu 1dyz 0.009237 -0.107878 0.010252 0.008756 0.011824 -0.002709 0Cu 1dx2y2 -0.030526 0.006919 -0.052950 -0.077785 -0.012798 0.029421 0Cu 1dxy -0.027932 -0.039704 0.000591 -0.015394 0.001706 -0.003100 0Cu 2dz2 -0.014091 -0.060237 -0.018923 0.036431 0.086873 -0.001166 0Cu 2dxz 0.035115 -0.000137 -0.042020 0.013108 0.035003 0.024364 0Cu 2dyz -0.054801 0.011921 -0.005059 -0.005883 -0.010394 0.001198 0Cu 2dx2y2 0.021581 -0.019785 0.066394 0.060102 0.027642 -0.030156 0Cu 2dxy 0.006385 0.001171 0.008950 0.006688 0.007983 0.002411 0Cu 3dz2 0.116568 0.202240 0.015457 -0.054265 0.060117 0.014526 0Cu 3dxz 0.016489 -0.021466 0.037346 -0.071499 0.056272 0.019024 0Cu 3dyz 0.358524 0.584810 -0.028423 -0.008567 -0.007902 0.018487 0Cu 3dx2y2 0.091238 0.060896 -0.056786 0.135346 -0.082008 -0.019195 0Cu 3dxy 0.197516 0.236232 -0.058392 0.059761 -0.066563 0.001707 0Cu 4pz -0.820342 0.139957 -0.319305 -0.334889 0.439215 -0.081454 0Cu 4px -0.485592 0.068173 0.764827 0.692557 -0.454504 -0.158283 0Cu 4py -0.888398 -0.047693 0.209616 -0.181092 0.447124 -0.175319 0Cu 4dz2 -0.675222 0.679478 -0.117279 -0.420938 0.179198 -0.184845 0Cu 4dxz 0.392948 -0.250636 -0.035860 -0.419632 -0.022088 -0.235764 0Cu 4dyz -0.784335 1.749594 -0.137128 0.261422 0.625492 -0.121489 0Cu 4dx2y2 -0.619165 0.210059 0.121491 0.407130 -0.490305 0.242935 0Cu 4dxy -0.587532 0.706721 -0.029434 0.328643 -0.028821 0.087857 0Cu 1f0 -0.003189 0.000141 -0.003408 -0.000148 0.000077 0.000365 0Cu 1f+1 0.003416 0.001193 0.002702 0.001222 -0.000070 0.001189 0Cu 1f-1 0.007857 -0.003789 0.001385 0.003100 -0.004827 0.002599 0Cu 1f+2 -0.009949 0.001174 0.003234 -0.000521 0.002751 -0.000906 0Cu 1f-2 0.006274 0.002536 0.001529 0.001215 -0.002165 0.001289 0Cu 1f+3 0.003722 -0.000599 0.005084 0.000826 -0.002021 0.000856 0Cu 1f-3 -0.003030 -0.000977 0.003244 -0.000303 -0.000491 0.000447 1Cu 1s -0.001513 -0.000497 -0.002938 -0.003023 0.002123 -0.005209 1Cu 2s -0.001513 0.000324 0.001876 -0.003468 0.002707 -0.004282 1Cu 3s -0.023158 -0.006276 -0.037362 -0.047089 0.033488 -0.078690 1Cu 4s 0.042133 0.001718 -0.002780 0.083044 -0.063685 0.105218 1Cu 5s 0.183349 0.037030 0.407797 -0.635548 0.476141 -0.307302 1Cu 6s -0.278028 -0.043029 0.062607 0.387734 -0.262294 -0.012805 1Cu 1pz -0.042040 0.003208 0.019631 -0.021838 0.025262 0.008371 1Cu 1px -0.028297 -0.004406 -0.058279 0.048229 -0.031046 -0.052796 1Cu 1py -0.039553 0.001448 -0.018530 -0.003479 0.015188 -0.019046 1Cu 2pz 0.168357 -0.011231 -0.077799 0.086474 -0.100722 -0.031679 1Cu 2px 0.111221 0.017777 0.230675 -0.188995 0.121443 0.206561 1Cu 2py 0.155025 -0.005106 0.073068 0.014160 -0.059975 0.075136 1Cu 3pz -0.330030 0.006231 0.142574 -0.159254 0.192172 0.041382 1Cu 3px -0.199458 -0.035829 -0.420049 0.332069 -0.210647 -0.345278 1Cu 3py -0.276531 0.004411 -0.131661 -0.030016 0.111524 -0.133014 1Cu 1dz2 -0.002394 -0.019512 -0.016403 -0.027302 -0.090453 -0.001883 1Cu 1dxz -0.038016 -0.003026 -0.035191 -0.000356 -0.042224 -0.025265 1Cu 1dyz 0.010411 0.111039 -0.010278 0.014175 0.012733 -0.001842 1Cu 1dx2y2 -0.032448 -0.002988 0.047133 -0.080998 -0.014418 0.026116 1Cu 1dxy -0.027755 0.038644 -0.002116 -0.015059 0.002285 -0.002593 1Cu 2dz2 -0.017346 0.059475 0.020225 0.039445 0.088471 0.001506 1Cu 2dxz 0.035626 -0.000940 0.044250 0.012531 0.034794 0.026315 1Cu 2dyz -0.054425 -0.013907 0.004931 -0.007923 -0.010924 0.001672 1Cu 2dx2y2 0.024744 0.017089 -0.061963 0.064689 0.029054 -0.027826 1Cu 2dxy 0.007384 0.000747 -0.008306 0.008121 0.007341 0.001250 1Cu 3dz2 0.114789 -0.204750 -0.018644 -0.058328 0.058569 0.009100 1Cu 3dxz 0.022174 0.020459 -0.040121 -0.067926 0.055034 0.016296 1Cu 3dyz 0.349560 -0.598231 0.033418 -0.030654 -0.012390 0.007957 1Cu 3dx2y2 0.085287 -0.069737 0.067765 0.128566 -0.079600 -0.012765 1Cu 3dxy 0.190879 -0.240657 0.066452 0.049278 -0.066956 0.005122 1Cu 4pz 0.843575 0.051117 -0.251423 0.342333 -0.443280 0.117519 1Cu 4px 0.455211 0.075466 0.751171 -0.712358 0.438991 0.114944 1Cu 4py 0.876314 -0.013393 0.261377 0.162476 -0.444042 0.168892 1Cu 4dz2 -0.675012 -0.653572 0.066413 -0.431413 0.178689 -0.226522 1Cu 4dxz 0.387423 0.274956 0.027094 -0.421361 -0.019744 -0.251780 1Cu 4dyz -0.818492 -1.753133 0.114253 0.219535 0.642564 -0.184931 1Cu 4dx2y2 -0.641140 -0.255700 -0.112375 0.412219 -0.474431 0.298014 1Cu 4dxy -0.588421 -0.711281 0.029897 0.317791 -0.018943 0.068811 1Cu 1f0 0.003096 -0.000326 -0.003205 0.000306 -0.000030 0.000066 1Cu 1f+1 -0.003491 0.001202 0.002496 -0.001277 0.000051 -0.001371 1Cu 1f-1 -0.007802 -0.004066 0.000930 -0.003225 0.004700 -0.002515 1Cu 1f+2 0.009392 0.000751 0.003657 0.000400 -0.002720 0.000804 1Cu 1f-2 -0.006430 0.002218 0.001328 -0.001080 0.002227 -0.001248 1Cu 1f+3 -0.003734 -0.000247 0.004798 -0.001019 0.001931 -0.001227 1Cu 1f-3 0.002889 -0.001204 0.003361 0.000141 0.000403 -0.000415 2C 1s -0.001823 0.002039 0.000438 0.002879 -0.005324 -0.002101 2C 2s -0.008011 0.007407 0.000735 0.010437 -0.013257 -0.003920 2C 3s 0.383213 -0.226358 0.080762 -0.256340 -0.221639 -0.391192 2C 4s -1.856503 1.057964 -0.477045 1.249473 1.582745 1.856465 2C 5s 0.296992 0.600159 0.051374 -0.102901 -1.203129 0.612595 2C 1pz 0.112626 -0.097437 0.036894 -0.017976 -0.061290 -0.148506 2C 1px 0.073184 0.060315 -0.016612 0.018835 -0.021213 -0.005319 2C 1py 0.115887 -0.033780 0.015320 -0.045540 -0.078111 -0.133309 2C 2pz -1.282433 1.031173 -0.464973 0.697176 0.403288 0.700503 2C 2px -0.339357 -0.754685 0.518527 -0.054298 0.088123 0.141361 2C 2py -0.869951 0.422351 -0.069499 1.275996 0.443173 0.683614 2C 3pz 0.035108 0.161278 -0.015374 0.030616 -0.107852 0.137582 2C 3px 0.055641 0.124365 0.025806 0.008925 -0.062523 0.000437 2C 3py 0.056713 0.110102 0.008540 0.156980 -0.133627 0.281760 2C 1dz2 0.086545 0.015549 -0.032292 -0.002620 -0.049739 0.010645 2C 1dxz -0.056029 -0.066575 0.061025 -0.093455 0.031317 -0.059018 2C 1dyz -0.020630 0.005462 -0.002229 0.001284 0.033368 -0.022910 2C 1dx2y2 -0.050811 0.042066 -0.015677 0.110477 0.043488 0.133072 2C 1dxy -0.010402 -0.062483 0.052738 0.083246 0.011483 0.069998 2C 2dz2 -0.300138 0.372390 -0.137527 0.375103 0.093961 0.133292 2C 2dxz -0.275919 -0.053351 0.018471 0.437449 0.136957 0.132425 2C 2dyz -0.369400 0.036662 0.090286 0.224013 0.034521 0.220336 2C 2dx2y2 0.194451 -0.425972 0.288079 -0.520349 -0.162530 -0.226141 2C 2dxy -0.074499 0.298440 -0.378558 -0.332230 -0.051464 -0.145569 2C 1f0 -0.059185 0.053163 0.014211 0.178350 -0.005503 0.001778 2C 1f+1 -0.057785 -0.024603 -0.006028 0.115604 -0.011088 -0.080448 2C 1f-1 -0.057032 0.021486 0.005783 0.070124 -0.001833 0.024845 2C 1f+2 -0.043528 -0.006942 -0.005876 0.080537 0.027511 0.045488 2C 1f-2 0.007471 -0.002076 -0.044426 0.029050 0.002787 0.031537 2C 1f+3 0.049061 0.027442 -0.037741 0.041933 -0.069182 -0.041283 2C 1f-3 0.008592 0.030689 -0.017619 -0.069575 0.030616 -0.020396 3C 1s 0.002580 -0.001020 -0.001755 0.005636 -0.001272 -0.002944 3C 2s 0.010463 -0.001538 -0.003853 0.014920 -0.006290 -0.006092 3C 3s -0.509647 -0.179097 -0.120123 0.113295 0.333574 -0.431339 3C 4s 2.511177 0.961445 0.779847 -1.017006 -1.797607 2.151644 3C 5s -0.387672 0.149073 -0.590408 1.175108 0.628335 0.305099 3C 1pz -0.115705 -0.007901 -0.021212 0.046918 0.063789 -0.133429 3C 1px -0.076182 -0.099613 -0.026119 0.012182 0.047010 -0.081907 3C 1py 0.171245 0.035725 0.035672 -0.050594 -0.032297 0.147320 3C 2pz 0.719327 -0.013053 0.038756 -0.042258 -1.204858 0.727842 3C 2px 0.677265 1.177853 0.572564 0.095924 -0.682743 0.343584 3C 2py -1.863443 -0.273814 -0.257146 0.143128 0.828098 -0.807042 3C 3pz -0.192608 0.142127 -0.054734 0.158663 -0.031559 0.218210 3C 3px 0.053155 -0.041980 0.012861 0.095409 -0.053436 0.139124 3C 3py -0.018767 -0.119182 0.101539 -0.128844 -0.039249 -0.061387 3C 1dz2 0.044584 -0.058511 -0.024887 -0.018965 0.062454 -0.106429 3C 1dxz 0.053736 0.044276 0.024779 -0.016511 0.083774 -0.104812 3C 1dyz -0.029309 0.035672 0.027050 0.005222 0.059674 -0.035909 3C 1dx2y2 -0.013685 0.068445 0.039223 0.009103 -0.081583 0.061557 3C 1dxy 0.090128 -0.033141 -0.046160 0.008903 -0.030899 0.063964 3C 2dz2 -0.249055 0.304023 0.226682 0.003955 -0.120404 0.083613 3C 2dxz 0.141002 -0.270156 -0.241092 0.025999 -0.519577 0.303896 3C 2dyz -0.482412 -0.062778 -0.082066 -0.002027 0.029854 -0.109083 3C 2dx2y2 -0.274869 -0.182727 -0.187819 -0.028916 0.628154 -0.260620 3C 2dxy -0.402017 -0.457408 -0.187790 -0.079194 0.307294 -0.174739 3C 1f0 -0.025664 0.037528 0.024899 -0.036003 0.043155 -0.035300 3C 1f+1 0.067806 -0.036780 -0.000873 -0.078144 0.076488 0.006250 3C 1f-1 -0.052180 0.020685 -0.021770 0.008958 -0.115856 0.055658 3C 1f+2 -0.089718 -0.024887 -0.052707 -0.016872 0.069956 -0.040528 3C 1f-2 -0.006654 -0.004491 0.023525 0.010699 -0.035841 0.041659 3C 1f+3 -0.014529 0.044095 -0.014961 0.014924 -0.045601 -0.017720 3C 1f-3 -0.037171 0.015876 -0.022435 -0.088438 0.150653 0.065637 4C 1s 0.006808 -0.001651 -0.000159 -0.001701 -0.001318 -0.000018 4C 2s 0.026828 -0.007222 0.000460 -0.005715 -0.007362 -0.004482 4C 3s -0.734412 0.316310 -0.063717 0.432498 0.061337 0.459190 4C 4s 3.170702 -1.579788 0.358565 -2.356749 -0.136055 -1.432309 4C 5s 1.552423 -0.627279 0.070269 -0.641922 0.044854 0.180496 4C 1pz 0.042174 -0.074305 0.014261 -0.079635 -0.116022 -0.042079 4C 1px -0.052647 0.088893 0.052976 -0.035058 -0.004335 -0.012474 4C 1py 0.032296 -0.013446 0.031646 -0.010968 -0.036370 -0.034295 4C 2pz -0.900082 0.825966 -0.119178 0.867707 0.873919 0.658082 4C 2px 0.053732 -0.593908 -0.623454 0.151668 0.089864 0.026177 4C 2py -0.567506 0.256763 -0.320813 0.379834 0.425213 0.388672 4C 3pz 1.066247 0.305271 0.213824 0.183617 -0.642783 0.710059 4C 3px 0.007646 -0.253669 -0.311799 0.027634 -0.029945 0.055819 4C 3py 0.688663 0.202426 -0.075856 -0.334877 -0.340633 0.333348 4C 1dz2 0.142719 0.022800 -0.100665 -0.194366 -0.102910 -0.120790 4C 1dxz 0.048467 -0.069209 0.151982 -0.115524 -0.009899 -0.057137 4C 1dyz -0.142943 0.004437 0.046381 0.278629 0.010981 0.032421 4C 1dx2y2 0.067157 -0.075846 0.063734 -0.146517 -0.005618 0.078336 4C 1dxy 0.028625 0.105124 -0.034571 0.038685 -0.065029 0.034609 4C 2dz2 0.204005 0.115788 0.188608 -0.047931 -0.242996 -0.040481 4C 2dxz -0.022370 -0.614541 -0.081371 -0.099828 -0.212683 -0.040810 4C 2dyz 0.729017 -0.156169 -0.035304 -0.553914 -0.249246 -0.316725 4C 2dx2y2 -0.118058 0.225547 -0.238179 0.152183 0.231452 -0.235696 4C 2dxy -0.037893 -0.897915 0.324225 -0.114755 0.172990 -0.200015 4C 1f0 0.008846 0.028801 -0.033509 0.077084 -0.032165 0.081195 4C 1f+1 -0.035583 0.004891 0.017063 0.023234 -0.060100 0.146079 4C 1f-1 0.019581 0.042943 -0.013319 0.108255 -0.081035 -0.060442 4C 1f+2 0.044640 -0.001221 0.017831 0.010179 0.030997 -0.101786 4C 1f-2 -0.035418 -0.075288 0.079061 0.106091 0.056923 -0.048999 4C 1f+3 -0.074573 0.038213 0.006757 -0.079869 -0.034389 -0.012588 4C 1f-3 -0.048251 0.050135 -0.000160 0.086380 0.079965 0.125059 5C 1s -0.004598 -0.001133 -0.001006 0.000475 0.002059 -0.000499 5C 2s -0.022861 -0.004732 -0.004622 0.004095 0.008378 -0.006764 5C 3s 0.822919 0.301137 0.070828 0.116629 -0.485396 0.500177 5C 4s -3.749610 -1.469784 -0.253464 -0.729226 2.585820 -1.622388 5C 5s -1.770521 -0.417145 0.322448 -0.421042 0.712017 0.068921 5C 1pz -0.082120 0.013499 -0.049481 0.022953 0.024407 -0.040378 5C 1px -0.025780 -0.090979 0.044670 0.038051 0.019223 -0.017446 5C 1py 0.067448 0.021685 0.060829 -0.081802 -0.113915 0.058331 5C 2pz 0.766451 -0.048995 0.496374 -0.251114 -0.447140 0.445770 5C 2px 0.698268 0.695325 -0.484895 -0.135333 -0.444928 0.319975 5C 2py -1.181488 -0.189134 -0.618548 0.540115 1.076439 -0.766642 5C 3pz -0.648376 -0.101953 -0.027989 0.136496 0.531006 0.108769 5C 3px -0.188278 0.353101 -0.455167 0.250284 0.054858 0.163284 5C 3py 1.612823 -0.227288 0.163547 -0.582989 -0.311055 -0.415524 5C 1dz2 -0.021653 0.050936 0.026710 0.011037 -0.165403 0.006860 5C 1dxz 0.076417 -0.138717 -0.049889 0.008206 -0.146756 0.014893 5C 1dyz -0.057701 -0.024212 0.060005 -0.098369 0.246805 -0.067331 5C 1dx2y2 0.010270 0.038555 0.054372 0.011866 -0.173191 0.147677 5C 1dxy -0.004333 -0.110687 -0.167217 -0.059867 0.043126 0.088745 5C 2dz2 0.205399 -0.365393 -0.138518 -0.001861 0.020794 0.235625 5C 2dxz -0.232490 0.730795 0.129681 0.212645 0.267959 -0.033650 5C 2dyz 0.790264 0.534368 0.041543 0.093527 -0.582675 0.393469 5C 2dx2y2 0.337660 0.484878 0.126719 -0.283783 -0.236242 0.014703 5C 2dxy 0.375126 -0.321058 0.380122 -0.117789 -0.250066 0.067886 5C 1f0 -0.022870 0.045647 -0.001807 -0.092474 0.009124 0.117671 5C 1f+1 0.078402 0.004398 0.012774 -0.024689 -0.125843 0.094691 5C 1f-1 -0.107339 0.065599 0.027552 0.014598 -0.082649 -0.002446 5C 1f+2 0.058078 -0.014715 0.048789 -0.023788 0.129010 0.044526 5C 1f-2 -0.070265 -0.097491 -0.025396 -0.055003 0.026681 -0.066599 5C 1f+3 -0.071990 0.034022 0.012177 0.037210 -0.021226 0.078399 5C 1f-3 -0.099474 0.013690 0.044297 -0.097163 0.014711 -0.152410 6C 1s -0.005030 0.001286 0.000714 0.000352 0.002242 -0.000868 6C 2s -0.024502 0.005215 0.003482 0.003677 0.009020 -0.008275 6C 3s 0.858624 -0.310449 -0.035049 0.114324 -0.488760 0.548014 6C 4s -3.913112 1.481970 0.097404 -0.707418 2.592844 -1.803251 6C 5s -1.795071 0.414931 -0.354502 -0.387768 0.688454 0.044102 6C 1pz 0.086563 0.016983 -0.046338 -0.021339 -0.024935 0.045516 6C 1px 0.023312 -0.091059 0.044825 -0.041647 -0.020970 0.014536 6C 1py -0.074840 0.013317 0.060968 0.079793 0.116647 -0.066712 6C 2pz -0.823537 -0.075634 0.470330 0.234639 0.461650 -0.489528 6C 2px -0.690567 0.695724 -0.510830 0.172134 0.450128 -0.348760 6C 2py 1.270390 -0.136606 -0.589049 -0.523588 -1.103521 0.845477 6C 3pz 0.631710 -0.106764 -0.010757 -0.135429 -0.533372 -0.107291 6C 3px 0.200062 0.334555 -0.453189 -0.223396 -0.064815 -0.165401 6C 3py -1.587144 -0.210783 0.127109 0.575887 0.309871 0.401714 6C 1dz2 -0.017072 -0.050327 -0.028720 0.012707 -0.171097 0.015718 6C 1dxz 0.079842 0.136423 0.055210 0.006933 -0.144384 0.010930 6C 1dyz -0.058117 0.023771 -0.061979 -0.094096 0.246016 -0.076679 6C 1dx2y2 0.014083 -0.039343 -0.054547 0.012946 -0.173107 0.158143 6C 1dxy -0.012708 0.108797 0.166422 -0.064058 0.045314 0.094684 6C 2dz2 0.208866 0.355963 0.144121 -0.000262 0.029309 0.240587 6C 2dxz -0.255482 -0.744406 -0.134920 0.201630 0.271231 -0.035461 6C 2dyz 0.811467 -0.529405 -0.014063 0.080984 -0.581550 0.437743 6C 2dx2y2 0.354899 -0.458364 -0.117933 -0.289067 -0.244680 0.035510 6C 2dxy 0.417965 0.334457 -0.371432 -0.095704 -0.267934 0.070198 6C 1f0 0.024000 0.046076 0.002871 0.093939 -0.009780 -0.124221 6C 1f+1 -0.080101 0.001610 0.012892 0.023253 0.125883 -0.097256 6C 1f-1 0.105851 0.062243 0.031363 -0.016298 0.085175 0.001477 6C 1f+2 -0.058242 -0.016620 0.047021 0.021371 -0.128871 -0.051348 6C 1f-2 0.068890 -0.098675 -0.021665 0.053198 -0.026153 0.071684 6C 1f+3 0.071018 0.034253 0.014413 -0.036529 0.018069 -0.082794 6C 1f-3 0.098716 0.008308 0.053137 0.094069 -0.013524 0.156726 7C 1s 0.006373 0.001822 -0.000053 -0.001578 -0.001222 -0.000353 7C 2s 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-0.006389 0.001055 -0.005390 -0.004931 0.002939 -0.007020 32O 1f+1 0.002790 0.002277 0.003181 0.002619 -0.002526 0.003681 32O 1f-1 -0.011761 -0.007519 -0.011618 -0.002939 0.003086 -0.012282 32O 1f+2 0.005509 0.001686 0.001568 0.001189 0.000337 0.003426 32O 1f-2 0.002368 0.006500 -0.009235 -0.003301 -0.002238 -0.007554 32O 1f+3 0.003228 0.001042 -0.002405 -0.003798 0.003779 -0.002933 32O 1f-3 -0.003670 -0.004089 -0.000885 0.003533 0.001927 -0.001640 33O 1s -0.002344 -0.001801 -0.011938 0.009415 0.000102 0.015767 33O 2s -0.008498 -0.000860 -0.044030 0.030585 -0.000014 0.054271 33O 3s 0.078654 -0.095891 0.334627 -0.198449 0.015266 -0.422112 33O 4s -0.209303 0.893672 -0.691917 0.147825 -0.067398 0.901961 33O 5s -0.308703 -0.967693 1.294307 0.581861 -0.742013 -0.703467 33O 1pz 0.061285 -0.097586 -0.068889 0.076607 0.082028 0.045958 33O 1px 0.042593 -0.169703 0.186370 0.039380 0.047801 -0.021385 33O 1py -0.137661 -0.038273 -0.091437 -0.142329 -0.138117 0.050181 33O 2pz -0.134527 0.327325 0.075159 -0.083721 -0.218292 0.059916 33O 2px 0.004157 0.034830 -0.267008 -0.071805 0.023130 -0.097214 33O 2py 0.281316 0.014634 0.210403 0.165951 0.122827 -0.083423 33O 3pz -0.403173 0.382751 0.123751 0.333080 0.261093 -0.189082 33O 3px 0.465026 -0.452707 -0.234631 -0.132093 0.190693 0.421401 33O 3py -0.301332 -0.115226 0.051669 -0.409909 -0.119198 0.038056 33O 1dz2 -0.004754 -0.005710 -0.004272 0.001105 0.001867 0.003266 33O 1dxz 0.004747 0.009070 -0.006877 0.000026 -0.001848 -0.001898 33O 1dyz -0.005311 -0.009787 0.005955 0.003901 0.000269 -0.001536 33O 1dx2y2 0.003150 -0.003968 0.007663 -0.002499 0.004439 -0.002366 33O 1dxy -0.001110 0.003532 0.002375 0.002996 -0.003900 -0.003832 33O 2dz2 0.036133 -0.122439 -0.002804 0.094103 -0.018084 0.001784 33O 2dxz 0.042729 0.001007 -0.009800 -0.010744 0.025978 0.038771 33O 2dyz 0.029205 -0.294420 0.152498 0.029437 -0.100840 0.005097 33O 2dx2y2 -0.040868 0.094392 -0.034253 -0.043473 0.065812 -0.014310 33O 2dxy -0.074233 0.089316 -0.061346 0.068691 0.059645 0.009700 33O 1f0 -0.001992 -0.003343 -0.007976 -0.001226 0.001689 0.005410 33O 1f+1 0.009780 -0.007080 0.014427 -0.012889 -0.010451 -0.025032 33O 1f-1 -0.011335 -0.006768 0.002722 -0.005437 -0.000536 -0.001592 33O 1f+2 0.000645 0.010512 -0.002130 0.006601 -0.004829 0.011193 33O 1f-2 -0.017684 -0.000802 0.002424 0.019887 0.014012 0.001163 33O 1f+3 -0.001926 -0.000818 0.010239 -0.002496 -0.012485 -0.006638 33O 1f-3 -0.008066 0.012254 -0.010034 0.023256 0.005381 -0.006405 34O 1s 0.000160 0.000509 0.013003 0.003094 -0.006230 0.017502 34O 2s 0.000420 0.007101 0.046830 0.010800 -0.018985 0.060020 34O 3s -0.010939 -0.140294 -0.343536 -0.096263 0.110335 -0.465480 34O 4s -0.069618 0.875979 0.609042 0.250593 0.003428 1.006463 34O 5s 0.786166 -1.273818 -0.956525 0.523670 -0.529656 -0.675579 34O 1pz 0.351522 0.118390 0.125170 0.128927 0.127433 0.049912 34O 1px 0.089584 0.171570 0.193259 0.010264 0.044712 0.044026 34O 1py 0.318830 0.263535 0.030941 0.130777 -0.002920 0.001061 34O 2pz -0.539549 -0.284642 -0.256412 -0.165454 -0.145953 -0.100921 34O 2px -0.047435 -0.058022 -0.275225 0.133918 -0.062769 0.136805 34O 2py -0.511323 -0.429142 -0.067989 -0.232089 0.007665 -0.051788 34O 3pz 0.135649 0.034073 0.067969 0.103523 0.453798 0.093064 34O 3px 0.401522 0.545247 -0.284116 0.088582 -0.163246 -0.314883 34O 3py 0.887161 0.023600 0.088440 0.193539 -0.001374 0.018902 34O 1dz2 0.000189 0.009005 0.002730 0.005532 0.001373 0.000941 34O 1dxz -0.002803 -0.007893 0.000529 -0.000051 -0.001002 0.003317 34O 1dyz -0.005079 0.007327 0.006590 -0.004042 0.006374 0.002791 34O 1dx2y2 0.000955 -0.009181 -0.009042 -0.001713 -0.002207 0.000993 34O 1dxy -0.002747 0.007767 -0.004054 -0.003115 0.003045 -0.006079 34O 2dz2 -0.032392 0.050016 -0.005243 0.047453 0.007589 0.022453 34O 2dxz 0.051367 -0.207317 -0.080493 0.084633 0.017987 0.012646 34O 2dyz -0.156495 0.184119 0.063444 -0.052850 0.072475 -0.018930 34O 2dx2y2 0.029123 0.062876 -0.006663 0.009791 0.036970 -0.018164 34O 2dxy 0.096735 0.186616 0.007356 -0.041447 0.027458 0.053131 34O 1f0 -0.006417 0.018175 0.008691 0.004882 -0.016407 -0.001700 34O 1f+1 0.003852 0.002457 0.001522 -0.008491 -0.014232 -0.004753 34O 1f-1 -0.008664 0.005383 0.008731 -0.003405 0.003774 0.006595 34O 1f+2 -0.008070 -0.004531 0.002026 -0.002116 0.021993 -0.002553 34O 1f-2 -0.001754 0.003287 -0.000296 -0.007110 -0.003428 0.008790 34O 1f+3 -0.012715 -0.007051 0.008194 -0.005297 0.005866 -0.002659 34O 1f-3 0.008006 0.005532 0.015120 -0.005235 -0.011688 0.027536 35O 1s -0.005396 -0.002506 0.013695 0.004002 0.002505 0.014274 35O 2s -0.017093 -0.012200 0.048752 0.012172 0.007088 0.048211 35O 3s 0.102248 0.175743 -0.353081 -0.082533 -0.013638 -0.379090 35O 4s 0.124457 -0.865647 0.612996 0.071688 -0.203055 0.917753 35O 5s -1.593108 0.365992 -1.157700 0.691891 -0.136841 -0.665351 35O 1pz 0.049298 0.221790 -0.073575 0.121408 0.089092 0.009703 35O 1px 0.019934 -0.022131 0.110693 0.020856 0.102148 -0.000270 35O 1py -0.140930 -0.140615 0.230867 -0.200861 -0.172627 0.000799 35O 2pz -0.114860 -0.337497 0.100490 -0.206052 -0.157495 -0.012515 35O 2px -0.081191 -0.281266 -0.134987 0.041025 -0.284825 0.197210 35O 2py 0.145789 0.161579 -0.423439 0.306030 0.210380 0.114023 35O 3pz 0.672992 -0.005521 -0.035156 0.351911 -0.064579 0.095518 35O 3px -0.540603 -0.834052 -0.256283 0.448126 0.161738 -0.422004 35O 3py -0.120618 -0.438717 -0.032939 -0.137876 -0.289191 -0.037044 35O 1dz2 0.006096 -0.001894 0.003739 -0.000289 -0.001634 -0.003407 35O 1dxz 0.004497 0.001004 0.008653 -0.001325 -0.001855 0.008144 35O 1dyz -0.001467 0.005786 -0.002916 0.007033 -0.003313 0.002325 35O 1dx2y2 -0.000060 0.000439 -0.002938 -0.000970 0.001587 -0.001186 35O 1dxy 0.005985 0.011069 -0.005341 0.003513 0.003941 0.006318 35O 2dz2 -0.031267 0.081403 -0.003648 -0.013138 0.056140 0.004829 35O 2dxz 0.012027 0.113329 -0.020990 0.028935 -0.021584 -0.042350 35O 2dyz -0.172675 0.180633 -0.078063 0.068246 -0.000359 -0.010995 35O 2dx2y2 0.077961 -0.149859 0.086402 0.009222 0.017932 -0.059463 35O 2dxy -0.065460 0.094076 -0.065145 0.014466 0.004410 0.017625 35O 1f0 0.008981 0.002068 -0.008538 -0.003728 -0.005548 -0.008634 35O 1f+1 0.013200 0.008758 0.003848 -0.007526 -0.009142 -0.011338 35O 1f-1 0.010287 0.012010 -0.005324 0.007559 -0.008236 -0.003069 35O 1f+2 -0.009345 -0.003968 0.010661 -0.005573 0.008431 0.010129 35O 1f-2 -0.000528 -0.001848 0.011059 0.002335 0.001668 0.007070 35O 1f+3 0.004091 0.017947 -0.005085 -0.025704 0.005257 0.006097 35O 1f-3 0.002803 0.002947 0.003035 0.008226 0.009709 -0.010802 456 457 458 459 460 461 2.97427 2.98025 2.98401 2.98489 2.99372 3.00757 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.010079 0.000462 0.009417 -0.001873 0.000989 0.007341 0Cu 2s 0.000552 0.000296 0.000492 0.002611 0.000480 0.005966 0Cu 3s 0.138477 0.006866 0.129221 -0.021371 0.014348 0.109888 0Cu 4s -0.159418 -0.006771 -0.156489 -0.013369 -0.018140 -0.202622 0Cu 5s 0.329195 0.015141 0.287591 -0.133172 0.125877 0.692960 0Cu 6s 0.377851 -0.008945 0.317704 0.191844 -0.131393 0.016968 0Cu 1pz 0.018558 -0.023401 0.016081 -0.001190 0.032874 0.004578 0Cu 1px -0.042998 -0.008509 -0.057178 0.009185 0.009595 -0.010889 0Cu 1py -0.030911 -0.003216 -0.004435 -0.021857 0.003822 0.016327 0Cu 2pz -0.072519 0.092448 -0.064879 0.003370 -0.131126 -0.017855 0Cu 2px 0.170788 0.033861 0.226060 -0.037344 -0.037899 0.042678 0Cu 2py 0.121170 0.011658 0.016306 0.086584 -0.017549 -0.065688 0Cu 3pz 0.129421 -0.164554 0.128667 0.003452 0.251426 0.032682 0Cu 3px -0.320512 -0.060494 -0.417351 0.071751 0.072575 -0.079247 0Cu 3py -0.208896 -0.015809 -0.023302 -0.162616 0.047773 0.130461 0Cu 1dz2 -0.000296 0.013888 -0.001343 0.002945 0.016398 -0.025791 0Cu 1dxz -0.015416 0.011983 0.022205 -0.031000 -0.023910 -0.026062 0Cu 1dyz -0.020472 -0.012702 -0.015811 -0.006979 -0.008328 -0.000727 0Cu 1dx2y2 -0.036293 -0.002837 -0.015172 0.014606 0.003434 0.050468 0Cu 1dxy 0.023499 0.027750 0.034302 0.021227 -0.030103 0.012976 0Cu 2dz2 0.005094 -0.015147 0.005892 -0.003307 -0.016429 0.025871 0Cu 2dxz 0.019318 -0.016274 -0.010017 0.028347 0.023927 0.030291 0Cu 2dyz 0.014817 0.008199 0.014369 0.008846 0.009930 -0.002835 0Cu 2dx2y2 0.024905 0.001159 -0.002401 -0.010804 -0.003840 -0.057535 0Cu 2dxy -0.036094 -0.024066 -0.043920 -0.018968 0.031207 -0.016926 0Cu 3dz2 -0.032812 -0.010326 -0.012959 0.012275 -0.015069 0.062614 0Cu 3dxz 0.017724 0.017854 -0.090407 0.051286 0.029528 0.043928 0Cu 3dyz 0.038032 0.055281 0.016197 0.002059 0.011387 0.036956 0Cu 3dx2y2 0.092895 0.023147 0.103218 -0.051949 0.003357 -0.072524 0Cu 3dxy 0.047524 -0.061359 0.001281 -0.046981 0.018974 -0.015180 0Cu 4pz -0.454714 0.176959 -0.191970 0.080019 -0.661685 -0.142071 0Cu 4px 0.638793 -0.006605 0.955635 0.139942 -0.336163 0.312753 0Cu 4py 0.262144 0.211998 0.187594 0.487229 0.138996 -0.321217 0Cu 4dz2 -0.067292 0.233752 -0.356975 -0.310463 0.293146 0.018835 0Cu 4dxz -0.420346 -0.229276 -0.423328 0.248184 -0.136897 -0.097763 0Cu 4dyz -0.032744 0.258836 -0.202176 -0.099844 -0.238223 -0.076790 0Cu 4dx2y2 0.493554 -0.173926 0.598849 0.215226 -0.434041 -0.206422 0Cu 4dxy -0.099646 0.126832 0.377459 0.279694 0.423609 -0.426449 0Cu 1f0 -0.002786 0.003420 -0.001632 -0.002196 0.003833 -0.001368 0Cu 1f+1 0.001403 -0.000715 0.003014 -0.001220 0.003635 0.003045 0Cu 1f-1 -0.003263 -0.000194 0.005497 0.001562 0.007090 0.001784 0Cu 1f+2 0.006176 0.004042 0.003014 -0.002712 -0.002346 0.004358 0Cu 1f-2 0.000849 0.002615 0.004162 -0.002120 0.003158 0.003895 0Cu 1f+3 0.002487 -0.002891 0.004788 0.002870 0.001101 0.002714 0Cu 1f-3 0.001088 0.001679 0.002288 -0.002661 -0.000046 0.003539 1Cu 1s -0.010423 0.000222 -0.008942 0.004343 0.001896 0.007139 1Cu 2s -0.000860 0.000055 0.000916 0.002492 0.000536 0.006050 1Cu 3s -0.143717 0.003118 -0.120532 0.063230 0.026830 0.107283 1Cu 4s 0.166966 -0.004748 0.123952 -0.108853 -0.032504 -0.200536 1Cu 5s -0.351839 0.047852 -0.341280 0.084987 0.152873 0.683551 1Cu 6s -0.377156 -0.028143 -0.127502 0.339729 -0.103132 0.005659 1Cu 1pz 0.017426 -0.030132 0.010884 -0.011072 -0.030864 -0.002995 1Cu 1px -0.046464 -0.007337 -0.052705 0.027700 -0.003546 0.008972 1Cu 1py -0.033811 -0.002344 0.008491 0.019435 -0.002255 -0.015537 1Cu 2pz -0.067994 0.118894 -0.043269 0.045629 0.123223 0.011596 1Cu 2px 0.184337 0.029349 0.208888 -0.108637 0.013894 -0.035089 1Cu 2py 0.132660 0.008202 -0.034507 -0.076440 0.011593 0.062607 1Cu 3pz 0.120255 -0.211882 0.081084 -0.096621 -0.237834 -0.021410 1Cu 3px -0.343259 -0.055290 -0.386033 0.197896 -0.028033 0.065308 1Cu 3py -0.229925 -0.009541 0.069973 0.140606 -0.038447 -0.125231 1Cu 1dz2 0.001011 -0.011094 0.003788 0.002036 0.018701 -0.026106 1Cu 1dxz 0.012836 -0.012955 -0.037731 -0.011057 -0.020352 -0.026922 1Cu 1dyz 0.020400 0.011579 0.009062 -0.013558 -0.010848 -0.001094 1Cu 1dx2y2 0.037544 0.000081 0.020740 0.004229 0.001154 0.050383 1Cu 1dxy -0.025648 -0.028738 -0.017778 0.035970 -0.023085 0.014715 1Cu 2dz2 -0.005653 0.011932 -0.007301 0.000279 -0.018503 0.026107 1Cu 2dxz -0.016730 0.016971 0.026516 0.016669 0.020720 0.030793 1Cu 2dyz -0.014421 -0.007928 -0.006164 0.014844 0.011979 -0.002793 1Cu 2dx2y2 -0.026287 0.001710 -0.004476 -0.011572 -0.002999 -0.057061 1Cu 2dxy 0.038283 0.024844 0.026832 -0.040106 0.023646 -0.018656 1Cu 3dz2 0.030707 0.008786 0.014122 0.003834 -0.018409 0.062160 1Cu 3dxz -0.014702 -0.013694 0.103743 -0.016556 0.024680 0.046261 1Cu 3dyz -0.039608 -0.046435 -0.016676 0.005920 0.019264 0.038642 1Cu 3dx2y2 -0.092587 -0.018991 -0.112731 0.015671 0.014651 -0.073386 1Cu 3dxy -0.045660 0.064880 -0.026930 -0.032529 0.013281 -0.016837 1Cu 4pz -0.408977 0.309984 -0.142832 0.060330 0.645504 0.125044 1Cu 4px 0.656559 0.081326 0.687089 -0.700728 0.252780 -0.284787 1Cu 4py 0.303442 0.196304 -0.138302 -0.472789 -0.180753 0.308555 1Cu 4dz2 0.067017 -0.171843 0.107295 -0.499891 0.287181 0.027631 1Cu 4dxz 0.397545 0.230943 0.453332 -0.015090 -0.199610 -0.098664 1Cu 4dyz 0.041292 -0.307935 0.098423 -0.232507 -0.212336 -0.070096 1Cu 4dx2y2 -0.484040 0.070583 -0.343775 0.534227 -0.401086 -0.222918 1Cu 4dxy 0.108245 -0.163491 -0.095882 0.416643 0.455844 -0.430639 1Cu 1f0 -0.002975 0.003400 -0.000299 0.003211 -0.004051 0.001216 1Cu 1f+1 0.001192 -0.000998 0.002860 -0.000851 -0.003737 -0.002897 1Cu 1f-1 -0.003659 -0.000152 0.002999 -0.004543 -0.007266 -0.001640 1Cu 1f+2 0.006231 0.004449 0.004125 0.000775 0.001425 -0.004399 1Cu 1f-2 0.000682 0.002687 0.004486 -0.000519 -0.003709 -0.003828 1Cu 1f+3 0.002453 -0.003072 0.002070 -0.005625 -0.001175 -0.002499 1Cu 1f-3 0.000986 0.001840 0.003365 0.000846 -0.000377 -0.003472 2C 1s 0.000592 0.009371 -0.001146 0.009044 0.005603 0.005671 2C 2s 0.000398 0.020542 -0.004735 0.022900 0.015439 0.015677 2C 3s 0.239435 0.629519 0.177902 0.325867 0.038671 0.201040 2C 4s -0.972973 -4.022028 -0.976784 -2.429629 -0.461237 -1.462331 2C 5s -0.429489 1.685245 0.480957 1.536328 0.470674 1.997338 2C 1pz 0.094031 0.178471 0.034268 0.090839 0.011359 0.009414 2C 1px -0.011884 0.034645 -0.032393 0.008414 0.045640 0.003159 2C 1py 0.065561 0.183484 0.041141 0.071307 0.036986 0.032515 2C 2pz -0.415708 -1.239682 -0.677480 -0.733656 -0.007763 -0.446415 2C 2px 0.126501 -0.271101 0.353100 -0.014524 0.309547 -0.176765 2C 2py -0.215717 -1.850624 -0.599157 -0.732111 0.169337 -0.316249 2C 3pz -0.122276 0.216326 0.158719 0.145612 0.119922 0.270058 2C 3px -0.168504 0.141725 -0.133056 0.102856 -0.104573 0.128785 2C 3py -0.137540 -0.025676 -0.086361 0.092163 0.021533 0.232217 2C 1dz2 -0.002547 0.019868 -0.051865 -0.037643 -0.023570 0.020836 2C 1dxz 0.028529 0.071068 0.101118 0.082506 0.041643 -0.082133 2C 1dyz -0.003729 -0.007202 0.012796 0.011099 0.037286 -0.047935 2C 1dx2y2 -0.050098 -0.173681 -0.036633 -0.018942 0.011986 -0.125038 2C 1dxy -0.015922 -0.113959 -0.041382 -0.026723 -0.049556 -0.028972 2C 2dz2 -0.081919 -0.411306 -0.235426 -0.197457 0.083063 -0.074173 2C 2dxz 0.026773 -0.627931 -0.163435 -0.222878 -0.003753 0.028232 2C 2dyz -0.074028 -0.271050 -0.108534 -0.128784 0.091989 -0.200295 2C 2dx2y2 0.086367 0.652093 0.366442 0.254758 0.025982 0.080365 2C 2dxy -0.057841 0.459824 0.044745 0.061671 -0.135603 -0.099781 2C 1f0 0.004868 -0.154944 -0.075578 -0.035946 0.023529 0.034539 2C 1f+1 0.062495 -0.060915 -0.042977 -0.038086 0.036247 0.029743 2C 1f-1 -0.000775 -0.035952 0.019516 0.000831 0.084961 -0.122315 2C 1f+2 -0.011124 -0.116118 0.005447 -0.034119 0.002957 0.017086 2C 1f-2 -0.060879 -0.023606 -0.098300 -0.089618 -0.142903 -0.014144 2C 1f+3 -0.008097 0.107317 -0.087426 0.020521 -0.087095 0.010839 2C 1f-3 0.013201 -0.006252 0.004894 -0.018032 -0.028788 0.033967 3C 1s -0.003466 0.002727 0.010488 0.003922 -0.002580 0.008023 3C 2s -0.004573 0.006971 0.026143 0.009725 -0.006722 0.021936 3C 3s -0.589210 0.173528 0.358717 0.176993 0.011370 0.193640 3C 4s 3.423957 -0.762204 -2.648434 -1.261572 0.110221 -1.550243 3C 5s -0.969442 -0.471077 1.731892 0.846672 -0.592718 2.116251 3C 1pz -0.133944 0.050981 0.097469 0.007832 -0.007812 0.040788 3C 1px -0.115495 0.025546 0.016398 0.052879 0.032649 -0.006466 3C 1py 0.149519 -0.080433 -0.111023 -0.040042 0.014012 -0.013194 3C 2pz 1.622358 -0.042904 -0.992689 -0.408268 0.041387 -0.212013 3C 2px 0.842589 0.085004 -0.006383 -0.045956 -0.363719 -0.182436 3C 2py -1.310962 0.155574 0.628669 0.449146 0.093604 0.304641 3C 3pz 0.097302 -0.053409 0.096636 0.077421 -0.098160 0.174750 3C 3px -0.041919 -0.066532 -0.103590 -0.020582 -0.041934 0.167580 3C 3py 0.101706 0.183279 -0.274776 -0.079004 0.092054 -0.283996 3C 1dz2 -0.114348 0.008343 0.043173 0.018187 0.018103 0.086633 3C 1dxz -0.113202 0.034765 0.065436 -0.035104 0.029340 0.088498 3C 1dyz -0.054628 -0.000996 0.034053 0.011015 -0.050111 0.028971 3C 1dx2y2 0.100180 -0.009751 -0.035490 -0.006908 -0.042534 0.004343 3C 1dxy 0.020495 0.008369 -0.044880 -0.025857 0.125358 -0.006975 3C 2dz2 0.165761 0.088644 -0.059954 0.068194 -0.083921 -0.051685 3C 2dxz 0.668640 -0.017664 -0.424992 -0.152916 0.068945 -0.026551 3C 2dyz -0.032787 0.048432 -0.013068 0.053500 0.082123 0.162400 3C 2dx2y2 -0.776227 -0.093871 0.390336 0.103559 0.041141 0.032013 3C 2dxy -0.348662 -0.042117 -0.019502 0.110304 0.123897 0.045911 3C 1f0 -0.018878 0.008441 0.025065 0.051336 -0.009729 0.044639 3C 1f+1 -0.012898 -0.016564 -0.063445 -0.039692 0.040969 0.021886 3C 1f-1 0.189023 0.012588 -0.171321 -0.097386 0.090247 0.063063 3C 1f+2 -0.011507 0.024993 -0.020728 -0.042853 0.079348 0.096900 3C 1f-2 0.006977 -0.028655 0.003666 0.058359 -0.047902 -0.005717 3C 1f+3 0.077334 0.018787 0.001261 -0.019420 0.000639 -0.014789 3C 1f-3 -0.044607 -0.091007 0.012736 -0.020991 0.052868 -0.047739 4C 1s 0.002017 0.007725 -0.001903 0.003166 0.001240 -0.004658 4C 2s 0.007848 0.030568 -0.004479 0.014060 0.005194 -0.011199 4C 3s -0.581091 -0.437335 -0.002925 -0.413913 -0.128166 -0.776014 4C 4s 2.202914 1.505781 0.327000 2.007886 0.346729 4.327644 4C 5s 0.819027 -0.889052 -0.118353 -0.125988 -0.215848 0.359377 4C 1pz -0.057484 0.244851 0.073124 0.157481 0.004048 0.038178 4C 1px 0.071963 0.039245 0.094251 -0.061935 0.010863 0.034474 4C 1py 0.002938 0.118342 0.062733 0.068665 0.010056 0.039717 4C 2pz 0.206199 -2.366713 -0.975585 -1.011670 0.115586 0.363035 4C 2px 0.013588 -0.592321 -0.026459 -0.040025 -0.030993 -0.189841 4C 2py 0.109584 -1.500024 -0.522550 -0.610196 0.052680 0.155673 4C 3pz -0.264947 0.459469 -0.055047 0.848227 0.143878 1.482147 4C 3px 0.426039 -0.251952 0.667828 -0.088022 0.279801 0.192415 4C 3py -0.029166 0.366266 0.444574 0.464069 0.172279 0.965091 4C 1dz2 0.014928 0.348374 -0.041860 0.079096 -0.131674 -0.025377 4C 1dxz 0.130384 0.060808 0.168250 0.124343 0.255687 0.035008 4C 1dyz 0.004566 -0.166649 0.008776 -0.037458 0.239426 -0.128767 4C 1dx2y2 -0.081700 0.138096 0.237643 0.053061 0.206458 -0.232603 4C 1dxy -0.148186 0.130115 -0.213932 0.034885 -0.332159 -0.037258 4C 2dz2 -0.056194 0.430007 0.189559 0.297630 0.204989 0.174250 4C 2dxz -0.234866 0.452348 0.205345 0.088428 -0.429869 -0.432033 4C 2dyz 0.155633 0.786802 0.109875 0.451188 -0.304583 0.568145 4C 2dx2y2 0.377684 -0.611477 -0.478618 -0.241630 -0.228667 0.701223 4C 2dxy 0.502283 -0.388902 0.475354 0.042790 0.496881 0.264342 4C 1f0 -0.036951 -0.055459 0.026619 -0.012333 0.158782 -0.099048 4C 1f+1 -0.147192 0.034864 -0.050394 -0.016600 -0.161835 -0.189467 4C 1f-1 0.003525 0.096259 -0.064085 0.040527 -0.073074 0.001994 4C 1f+2 0.101202 -0.063955 -0.046926 0.012522 -0.061126 0.147029 4C 1f-2 0.068559 -0.013831 0.060822 0.007862 0.101584 -0.022205 4C 1f+3 0.064754 -0.022714 0.136819 0.010423 0.165586 -0.037080 4C 1f-3 -0.090281 -0.017594 0.031511 0.017481 0.021909 -0.154895 5C 1s -0.005052 0.003475 0.006051 0.000179 -0.002971 -0.003734 5C 2s -0.021280 0.012299 0.022990 0.003069 -0.009703 -0.008717 5C 3s 0.436264 -0.562541 -0.306895 -0.266466 -0.040425 -0.712902 5C 4s -1.808312 1.961658 1.053242 1.508181 0.385252 3.921567 5C 5s 0.325851 0.654155 -0.842582 0.016397 0.348334 -0.249355 5C 1pz -0.097255 -0.020772 0.047141 0.047511 -0.022329 0.030252 5C 1px -0.026150 -0.010979 0.144122 0.023264 0.052577 0.022041 5C 1py 0.218773 0.058615 -0.127522 -0.071135 0.020741 -0.067536 5C 2pz 1.133207 0.237190 -0.777056 -0.250691 0.120495 0.190463 5C 2px 0.892942 0.151133 -0.342980 -0.244204 -0.269022 0.161975 5C 2py -2.159773 -0.464002 1.293970 0.413626 -0.096212 -0.214150 5C 3pz -0.301115 -0.284277 0.214808 0.255678 -0.110132 0.711380 5C 3px 0.055183 -0.016176 0.821660 0.254373 -0.196763 0.378423 5C 3py 0.199350 0.163637 -0.394096 -0.470911 0.259220 -1.197851 5C 1dz2 0.203675 0.076421 -0.038277 0.105175 0.021817 0.078862 5C 1dxz 0.209328 0.133540 -0.292201 -0.236265 0.112840 0.265334 5C 1dyz -0.180120 0.017595 0.024977 0.063338 0.006939 0.074866 5C 1dx2y2 0.162841 -0.091574 -0.146985 -0.034138 -0.022342 -0.069320 5C 1dxy 0.113142 -0.048118 -0.216269 -0.223708 0.193126 0.124569 5C 2dz2 -0.176756 -0.340321 -0.175703 -0.218252 0.038696 -0.482805 5C 2dxz -0.569985 -0.312516 0.840674 0.361606 -0.364920 -0.512994 5C 2dyz 0.663116 -0.234008 -0.138585 -0.353456 -0.143110 -0.492838 5C 2dx2y2 0.748869 0.365826 -0.226169 -0.155023 -0.038667 0.360856 5C 2dxy 0.130272 0.103671 -0.212540 0.264787 -0.083298 -0.251706 5C 1f0 0.088850 -0.066888 -0.096393 -0.107522 0.052189 -0.026687 5C 1f+1 -0.029365 -0.070318 0.084542 0.098661 -0.064340 -0.145185 5C 1f-1 0.044184 0.034419 0.020408 0.056559 -0.016754 -0.018782 5C 1f+2 0.015793 -0.055486 0.021802 0.018751 -0.027822 -0.018287 5C 1f-2 0.029214 0.082988 -0.114289 -0.049820 0.036357 0.141313 5C 1f+3 0.042787 -0.063972 -0.040843 -0.146753 -0.040194 -0.067189 5C 1f-3 0.025029 0.117099 -0.015114 -0.027477 0.049590 0.188119 6C 1s 0.005068 -0.004103 -0.004619 0.003588 -0.002284 -0.003766 6C 2s 0.021067 -0.014406 -0.016215 0.015679 -0.007347 -0.008869 6C 3s -0.412726 0.553647 0.109561 -0.362789 -0.106932 -0.717098 6C 4s 1.737070 -1.965714 -0.025272 1.729552 0.598065 3.925397 6C 5s -0.301794 -0.662276 0.674663 -0.574063 0.360170 -0.221163 6C 1pz -0.095101 -0.013583 0.008765 -0.070356 0.025801 -0.029057 6C 1px -0.026503 -0.008462 0.093844 -0.107600 -0.060953 -0.018201 6C 1py 0.216718 0.045628 -0.054717 0.143555 -0.026695 0.062699 6C 2pz 1.116133 0.180710 -0.445582 0.720063 -0.141879 -0.220863 6C 2px 0.874586 0.138949 -0.087902 0.426938 0.239958 -0.189581 6C 2py -2.129617 -0.376447 0.733961 -1.206181 0.147386 0.273436 6C 3pz -0.316431 -0.208458 -0.006584 -0.353982 0.133093 -0.699600 6C 3px 0.045533 0.089796 0.502360 -0.697615 0.121416 -0.371880 6C 3py 0.230276 0.012484 -0.009430 0.610500 -0.257711 1.189858 6C 1dz2 -0.212315 -0.074195 0.075953 0.050588 0.034647 0.088330 6C 1dxz -0.194345 -0.086760 0.093678 -0.379372 0.110811 0.268078 6C 1dyz 0.175416 -0.018175 0.015163 0.067469 0.005344 0.070259 6C 1dx2y2 -0.156491 0.090972 0.095008 -0.107039 -0.038309 -0.069895 6C 1dxy -0.093092 0.084174 0.057984 -0.306841 0.169544 0.119512 6C 2dz2 0.204364 0.336423 0.050884 -0.251967 -0.018803 -0.496603 6C 2dxz 0.545936 0.195416 -0.445587 0.836185 -0.355596 -0.530113 6C 2dyz -0.640581 0.230817 -0.096913 -0.355547 -0.153287 -0.487095 6C 2dx2y2 -0.750846 -0.326611 0.049476 -0.306927 0.017098 0.384236 6C 2dxy -0.159774 -0.112176 0.303508 0.058989 -0.067627 -0.228279 6C 1f0 0.077094 -0.076122 -0.023124 0.140631 -0.038040 0.029193 6C 1f+1 -0.029928 -0.043116 0.008597 -0.136401 0.064996 0.144421 6C 1f-1 0.047072 0.042612 -0.012404 -0.055019 0.011150 0.016827 6C 1f+2 0.016319 -0.042741 0.007195 -0.034342 0.029538 0.019460 6C 1f-2 0.030965 0.061412 -0.057137 0.116736 -0.038530 -0.144232 6C 1f+3 0.035185 -0.062735 0.044817 0.137377 0.050121 0.073146 6C 1f-3 0.032384 0.097349 0.013124 0.040127 -0.060926 -0.188689 7C 1s -0.002052 -0.007830 0.003272 0.000645 0.001840 -0.004533 7C 2s -0.008325 -0.030526 0.011202 0.005737 0.007793 -0.010728 7C 3s 0.618565 0.380089 -0.201255 -0.302473 -0.193887 -0.788733 7C 4s -2.342012 -1.302966 0.751766 1.708738 0.617986 4.374322 7C 5s -0.844906 0.963278 -0.013896 -0.081737 -0.252149 0.363713 7C 1pz -0.052299 0.250027 -0.029612 -0.150866 -0.030854 -0.039779 7C 1px 0.070602 0.031291 0.112663 -0.000951 -0.021212 -0.033451 7C 1py 0.006118 0.117472 0.012858 -0.083087 -0.026010 -0.040117 7C 2pz 0.134328 -2.373625 -0.261857 1.205063 0.182005 -0.335259 7C 2px 0.014610 -0.553334 -0.016280 -0.016107 0.089652 0.204662 7C 2py 0.068548 -1.490804 -0.108203 0.675539 0.129074 -0.131397 7C 3pz -0.288316 0.479304 -0.522067 -0.612099 -0.156684 -1.483576 7C 3px 0.428895 -0.258718 0.561060 -0.341289 -0.293105 -0.185762 7C 3py -0.037540 0.371445 0.089033 -0.604348 -0.223501 -0.959874 7C 1dz2 -0.022517 -0.362639 0.064455 0.011898 -0.097685 -0.021183 7C 1dxz -0.129101 -0.037992 -0.051070 0.179918 0.267716 0.040211 7C 1dyz 0.002519 0.187472 -0.004728 -0.017222 0.217110 -0.136409 7C 1dx2y2 0.089609 -0.129955 -0.142712 0.156832 0.228673 -0.230301 7C 1dxy 0.145575 -0.177360 0.167327 -0.095597 -0.333843 -0.035387 7C 2dz2 0.048034 -0.383965 0.018382 0.301709 0.256179 0.187556 7C 2dxz 0.218000 -0.534498 -0.138350 0.189324 -0.368507 -0.450449 7C 2dyz -0.192235 -0.803589 0.114098 0.381332 -0.204851 0.584587 7C 2dx2y2 -0.391109 0.614160 0.218137 -0.395530 -0.292995 0.690793 7C 2dxy -0.512386 0.477120 -0.324345 0.325940 0.493811 0.258051 7C 1f0 -0.042633 -0.060326 0.016431 -0.003569 -0.153404 0.097733 7C 1f+1 -0.153689 0.062799 -0.026819 0.041841 0.165333 0.193391 7C 1f-1 0.008154 0.098916 -0.064653 0.013599 0.066861 -0.008924 7C 1f+2 0.109155 -0.075485 -0.033237 0.007749 0.064598 -0.148031 7C 1f-2 0.070580 -0.022715 0.036149 -0.041601 -0.104943 0.027496 7C 1f+3 0.063572 -0.035011 0.092577 -0.081988 -0.169763 0.039337 7C 1f-3 -0.098667 -0.004028 0.004355 -0.029874 -0.014535 0.157594 8C 1s 0.003388 -0.003693 -0.005969 0.009169 -0.001543 0.008269 8C 2s 0.004457 -0.009509 -0.014926 0.022664 -0.003905 0.022731 8C 3s 0.568329 -0.175774 -0.182653 0.358773 0.030719 0.184253 8C 4s -3.328273 0.879672 1.343630 -2.621320 -0.024871 -1.504909 8C 5s 0.993117 0.233549 -0.831818 1.767069 -0.537639 2.082663 8C 1pz -0.128240 0.048757 0.074103 -0.065477 0.000315 -0.038473 8C 1px -0.110164 0.021724 -0.018833 -0.051424 -0.031260 0.006893 8C 1py 0.141920 -0.081305 -0.066950 0.095558 -0.003830 0.012354 8C 2pz 1.587641 -0.087414 -0.537920 0.961393 -0.027693 0.173139 8C 2px 0.838181 0.108590 0.057394 0.061341 0.313028 0.166214 8C 2py -1.272212 0.172301 0.228937 -0.766496 -0.091058 -0.271893 8C 3pz 0.089915 -0.013033 0.028910 -0.118991 0.092132 -0.174957 8C 3px -0.054823 -0.067026 -0.074058 0.077324 0.057270 -0.168830 8C 3py 0.105170 0.148146 -0.162772 0.246559 -0.091620 0.273706 8C 1dz2 0.111635 -0.004695 -0.027739 0.046255 0.018601 0.084635 8C 1dxz 0.107685 -0.021674 -0.070882 0.011670 0.034728 0.083904 8C 1dyz 0.051550 -0.007201 -0.024553 0.032241 -0.048483 0.025791 8C 1dx2y2 -0.099484 0.003542 0.021349 -0.027370 -0.044089 0.004568 8C 1dxy -0.013968 0.013550 0.032176 -0.054040 0.122455 -0.005485 8C 2dz2 -0.180337 -0.092779 0.084129 -0.001835 -0.070568 -0.046268 8C 2dxz -0.635859 0.031989 0.241324 -0.388226 0.059305 -0.009124 8C 2dyz 0.026511 -0.033947 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-0.008977 -0.158291 0.100791 -0.290341 -0.160162 34O 1dz2 -0.000753 -0.004256 -0.002741 0.005500 0.012415 0.010321 34O 1dxz -0.000622 0.001613 -0.000310 0.003249 0.000467 -0.000859 34O 1dyz 0.003412 -0.004428 -0.000535 0.002476 0.004149 0.006754 34O 1dx2y2 0.005102 0.003240 0.005742 -0.003207 -0.006552 -0.009448 34O 1dxy 0.001018 -0.004267 -0.008221 0.002629 0.004733 0.006387 34O 2dz2 -0.043266 -0.025053 -0.011982 0.036774 0.055414 0.125312 34O 2dxz -0.003856 -0.028831 -0.065037 0.126010 -0.069158 0.034606 34O 2dyz 0.076232 -0.033894 0.045670 0.041102 0.060410 0.048493 34O 2dx2y2 0.127551 0.063325 0.071498 -0.041194 0.030659 -0.154849 34O 2dxy 0.014161 0.036371 0.028318 0.078343 0.034153 -0.029084 34O 1f0 -0.012998 -0.013274 0.002350 -0.026952 0.011731 0.025573 34O 1f+1 -0.013048 -0.012070 0.008311 -0.003335 0.008011 0.013492 34O 1f-1 -0.002092 0.003954 0.002508 -0.014348 0.000977 -0.000679 34O 1f+2 0.024745 0.003913 -0.010134 0.034342 -0.010864 -0.017433 34O 1f-2 -0.018654 -0.002740 0.005867 -0.030621 -0.001679 0.016939 34O 1f+3 -0.011952 -0.001202 0.007793 -0.033590 0.010366 0.016207 34O 1f-3 -0.008608 0.019273 0.009556 -0.025081 0.009629 -0.005673 35O 1s -0.012700 0.004243 -0.008341 -0.000208 0.000536 0.013609 35O 2s -0.043405 0.010994 -0.028005 -0.000741 0.001771 0.048767 35O 3s 0.234833 0.002046 0.184902 -0.006213 -0.008782 -0.295217 35O 4s 0.046871 -0.427763 -0.230907 0.184412 0.088369 0.347694 35O 5s 1.076870 -0.824143 0.040029 -0.606797 -0.529017 -2.663525 35O 1pz -0.036185 -0.013209 0.058490 -0.059543 -0.111288 -0.040363 35O 1px -0.148513 0.077764 -0.009647 -0.035042 -0.012101 0.219571 35O 1py -0.009178 -0.094106 -0.085135 -0.040149 0.003658 0.063875 35O 2pz 0.100537 -0.069743 -0.126204 0.117458 0.090249 -0.009067 35O 2px 0.582103 -0.431041 0.065817 0.059340 -0.060195 -0.701834 35O 2py 0.132004 0.014552 0.059491 0.143819 0.109004 -0.321495 35O 3pz 0.143008 -0.085039 0.344513 -0.134118 -0.195969 0.334202 35O 3px -0.015351 -0.359704 -0.188489 -0.623638 -0.060948 -0.383695 35O 3py 0.104678 -0.087256 -0.168125 -0.121348 0.276447 -0.113587 35O 1dz2 -0.004185 0.002250 -0.002630 0.001972 -0.002172 0.000205 35O 1dxz 0.008493 0.003268 0.006543 -0.001160 -0.000510 -0.000791 35O 1dyz 0.008436 0.004214 0.000723 -0.001239 0.004082 -0.008734 35O 1dx2y2 0.006029 0.000331 0.002844 0.001126 0.000001 -0.011281 35O 1dxy 0.014141 0.004517 0.004698 0.002563 -0.000371 -0.012372 35O 2dz2 -0.059436 0.070317 -0.042953 0.067935 -0.019330 0.003342 35O 2dxz -0.011573 -0.081812 0.082504 0.041611 -0.067702 0.017178 35O 2dyz 0.024054 0.031546 -0.011420 0.005498 -0.049898 -0.101115 35O 2dx2y2 0.101236 -0.128032 0.088036 -0.092863 -0.074659 -0.111196 35O 2dxy 0.074957 0.001774 0.008213 -0.003674 0.054096 -0.161963 35O 1f0 -0.015339 -0.000405 -0.001608 0.009884 0.018500 0.006606 35O 1f+1 -0.005504 -0.008510 0.005704 -0.003707 -0.010297 0.009346 35O 1f-1 0.007895 0.004690 0.009327 -0.008691 -0.014470 0.004532 35O 1f+2 0.013850 0.005148 0.009552 -0.012488 -0.041525 -0.005755 35O 1f-2 0.016701 -0.008783 0.002593 -0.008665 -0.013167 -0.009214 35O 1f+3 0.000119 0.001672 -0.026527 0.023379 0.045916 -0.019604 35O 1f-3 -0.013395 0.015098 0.009900 -0.010186 -0.007623 0.019813 462 463 464 465 466 467 3.00891 3.01203 3.02597 3.03235 3.03378 3.03843 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.006431 -0.009572 -0.003289 0.002944 0.000795 -0.004858 0Cu 2s -0.004018 -0.001009 -0.000315 0.000388 0.000523 -0.000303 0Cu 3s -0.094678 -0.132508 -0.045462 0.040852 0.011766 -0.066785 0Cu 4s 0.135635 0.145828 0.050373 -0.048543 -0.016022 0.079704 0Cu 5s -0.745610 -0.088371 0.019425 0.108140 0.106475 -0.128128 0Cu 6s 0.472515 -0.326238 -0.156159 0.032735 -0.077589 -0.001475 0Cu 1pz -0.003389 -0.009065 -0.019362 0.039979 0.016997 -0.002516 0Cu 1px -0.003348 0.037843 -0.004027 -0.009904 0.002456 0.036055 0Cu 1py 0.017278 0.000097 0.027179 0.014673 -0.004986 -0.010266 0Cu 2pz 0.014557 0.036804 0.075319 -0.157041 -0.067688 0.011124 0Cu 2px 0.014494 -0.150478 0.015089 0.039427 -0.010034 -0.142689 0Cu 2py -0.069473 0.000180 -0.106352 -0.056175 0.020039 0.040162 0Cu 3pz -0.031979 -0.074278 -0.127593 0.274854 0.129354 -0.029278 0Cu 3px -0.042257 0.282945 -0.018979 -0.074936 0.023153 0.262783 0Cu 3py 0.136085 -0.003831 0.181670 0.087762 -0.039233 -0.069078 0Cu 1dz2 0.004338 0.018260 -0.052210 0.038391 0.010775 -0.027898 0Cu 1dxz 0.027311 -0.032499 0.015474 -0.054666 0.016687 -0.041296 0Cu 1dyz 0.012072 0.008805 0.010210 0.005636 0.013111 -0.028529 0Cu 1dx2y2 -0.008222 0.024453 0.024666 -0.004565 0.015319 -0.034422 0Cu 1dxy -0.023604 -0.002699 -0.063636 -0.046546 0.014663 0.011372 0Cu 2dz2 -0.004448 -0.016487 0.049913 -0.044711 -0.023440 0.018729 0Cu 2dxz -0.025125 0.029712 -0.019122 0.064989 -0.016356 0.040185 0Cu 2dyz -0.017006 -0.001270 -0.024005 -0.008506 -0.048697 0.009381 0Cu 2dx2y2 0.003583 -0.019546 -0.026419 0.003044 -0.019541 0.042700 0Cu 2dxy 0.019921 0.008652 0.069329 0.048342 -0.029411 -0.018829 0Cu 3dz2 -0.007134 -0.026643 0.064032 0.008155 0.078779 0.072149 0Cu 3dxz -0.041317 0.053457 0.015315 -0.004101 -0.015511 0.061209 0Cu 3dyz 0.014677 -0.024860 0.022956 0.015813 0.241508 0.091501 0Cu 3dx2y2 0.040849 -0.058297 -0.023481 0.005348 0.021992 -0.003680 0Cu 3dxy 0.045809 -0.021318 0.005743 0.042904 0.088126 0.019977 0Cu 4pz -0.139522 0.129327 0.311224 -0.455543 -0.349490 0.037206 0Cu 4px 0.382241 -0.654073 -0.015197 0.191425 -0.134981 -0.599401 0Cu 4py -0.297184 -0.040134 -0.264483 -0.235768 0.016032 0.113042 0Cu 4dz2 -0.102147 -0.076417 0.255628 -0.272838 -0.456453 0.351660 0Cu 4dxz -0.708293 0.126637 0.180573 0.225740 0.199946 0.230157 0Cu 4dyz -0.120351 0.094980 -0.072020 -0.360195 -1.820014 -0.336447 0Cu 4dx2y2 0.529583 -0.237361 0.051485 0.117604 -0.275264 0.173937 0Cu 4dxy -0.039732 -0.117192 0.317468 -0.177988 -0.531980 -0.004409 0Cu 1f0 0.003647 0.001124 -0.000279 -0.002733 -0.002636 -0.000713 0Cu 1f+1 0.000022 -0.002637 0.001373 0.001297 0.000263 -0.000156 0Cu 1f-1 -0.001040 -0.002533 0.001395 0.000644 -0.000511 -0.002558 0Cu 1f+2 0.002695 -0.001706 -0.000770 -0.001381 -0.001900 -0.001725 0Cu 1f-2 0.002405 -0.002647 0.001566 -0.000325 0.003520 -0.000003 0Cu 1f+3 -0.004559 -0.001643 -0.001791 0.003082 0.000934 -0.004792 0Cu 1f-3 0.001650 -0.001256 -0.000177 -0.000514 -0.002920 -0.002899 1Cu 1s -0.004588 0.010043 0.003218 -0.002824 0.000626 0.005175 1Cu 2s -0.003910 0.001372 0.000231 -0.000248 0.000589 0.000536 1Cu 3s -0.069324 0.139558 0.044354 -0.038968 0.009585 0.071526 1Cu 4s 0.107178 -0.156687 -0.047997 0.046031 -0.012843 -0.086138 1Cu 5s -0.689451 0.157083 -0.034731 -0.094167 0.065992 0.158318 1Cu 6s 0.529808 0.273650 0.159052 -0.048907 -0.071957 -0.023932 1Cu 1pz -0.000023 -0.010008 -0.018104 0.036263 -0.022442 -0.006638 1Cu 1px 0.013034 0.036727 -0.003880 -0.010886 -0.010117 0.035176 1Cu 1py -0.015891 0.001296 0.027847 0.016505 0.005232 -0.008216 1Cu 2pz -0.000906 0.040693 0.070378 -0.142415 0.088712 0.027590 1Cu 2px -0.052947 -0.145916 0.014553 0.043400 0.040230 -0.139055 1Cu 2py 0.064116 -0.004698 -0.109187 -0.063726 -0.021141 0.031903 1Cu 3pz 0.005838 -0.082328 -0.118538 0.248722 -0.163255 -0.060562 1Cu 3px 0.113861 0.272872 -0.018285 -0.083351 -0.077149 0.254300 1Cu 3py -0.127362 0.006263 0.188358 0.104069 0.042042 -0.052910 1Cu 1dz2 0.004485 -0.019155 0.050861 -0.036687 0.013080 0.028420 1Cu 1dxz 0.033198 0.028403 -0.017070 0.055536 -0.002933 0.040358 1Cu 1dyz 0.010798 -0.009877 -0.010999 -0.003717 0.006356 0.030993 1Cu 1dx2y2 -0.011783 -0.024193 -0.027869 0.004806 0.004490 0.034244 1Cu 1dxy -0.020200 0.004116 0.064323 0.050932 0.010694 -0.008007 1Cu 2dz2 -0.004093 0.017408 -0.047616 0.040537 -0.028149 -0.021929 1Cu 2dxz -0.030157 -0.025698 0.020745 -0.065593 0.005214 -0.038657 1Cu 2dyz -0.015236 0.002906 0.027145 0.000221 -0.044727 -0.019453 1Cu 2dx2y2 0.005687 0.019804 0.030238 -0.003510 -0.007180 -0.042746 1Cu 2dxy 0.015332 -0.009557 -0.069083 -0.055377 -0.026466 0.012457 1Cu 3dz2 -0.008287 0.027655 -0.070141 0.005764 0.086669 -0.054165 1Cu 3dxz -0.050435 -0.048355 -0.014730 0.002044 -0.007859 -0.063762 1Cu 3dyz 0.011940 0.023539 -0.039955 0.025864 0.252875 -0.041825 1Cu 3dx2y2 0.049445 0.053803 0.022810 -0.000817 0.028549 0.007988 1Cu 3dxy 0.047380 0.016873 -0.012785 -0.028548 0.097514 -0.002514 1Cu 4pz 0.189368 0.126523 0.274105 -0.408999 0.409269 0.080626 1Cu 4px -0.532551 -0.605488 -0.022896 0.222543 0.234102 -0.563559 1Cu 4py 0.278818 -0.069181 -0.278463 -0.254983 -0.008915 0.089096 1Cu 4dz2 -0.116649 0.079422 -0.230630 0.181452 -0.429805 -0.446780 1Cu 4dxz -0.754063 -0.058559 -0.185974 -0.166898 0.260639 -0.167767 1Cu 4dyz -0.151774 -0.086226 0.200955 0.038131 -1.861712 -0.029590 1Cu 4dx2y2 0.565935 0.180896 -0.025270 -0.156865 -0.208288 -0.225575 1Cu 4dxy -0.031932 0.122211 -0.280616 0.091750 -0.555674 -0.115462 1Cu 1f0 -0.003263 0.001557 -0.000158 -0.002017 0.002944 0.000088 1Cu 1f+1 -0.000509 -0.002665 0.001458 0.001467 -0.000312 -0.000247 1Cu 1f-1 0.000614 -0.002744 0.001622 0.001257 0.000931 -0.002390 1Cu 1f+2 -0.003266 -0.001295 -0.000664 -0.001066 0.002491 -0.001035 1Cu 1f-2 -0.002869 -0.002401 0.002264 -0.000506 -0.003214 -0.000418 1Cu 1f+3 0.003810 -0.002168 -0.001940 0.002865 -0.000319 -0.005048 1Cu 1f-3 -0.002044 -0.001050 -0.000215 0.000325 0.003629 -0.002233 2C 1s 0.008825 0.007688 0.005839 0.034425 -0.022549 -0.002992 2C 2s 0.022625 0.021478 0.015055 0.098783 -0.061322 -0.008204 2C 3s 0.152946 0.036058 0.139341 -0.117843 -0.056833 -0.080923 2C 4s -1.547867 -0.604254 -1.212738 -1.526667 1.569204 0.519524 2C 5s 0.805129 0.276402 0.245520 1.047348 -0.967241 0.016352 2C 1pz 0.058472 0.024588 0.037660 0.031315 -0.084074 -0.037031 2C 1px 0.041641 0.024956 0.017162 -0.001855 0.000846 0.028656 2C 1py 0.048400 0.023213 0.045207 0.007627 -0.047351 -0.020802 2C 2pz -0.185331 0.148394 -0.285474 0.981491 -0.765791 -0.029466 2C 2px -0.152723 -0.010788 0.160887 0.270011 -0.192863 0.108686 2C 2py -0.527586 0.113095 -0.482234 0.640672 -0.418864 0.224214 2C 3pz 0.081358 -0.037108 0.048311 0.019838 -0.036693 0.066322 2C 3px 0.021975 0.027740 -0.116023 -0.098635 -0.061693 -0.130398 2C 3py -0.003743 0.053003 -0.115037 0.031140 -0.035637 0.083574 2C 1dz2 0.060784 -0.035458 -0.055060 0.012730 -0.026885 -0.024402 2C 1dxz -0.027972 0.056694 0.102842 0.008865 -0.019896 0.020197 2C 1dyz -0.008954 0.048420 0.056774 0.109203 -0.046766 -0.003119 2C 1dx2y2 -0.004220 0.040853 -0.017319 -0.051575 0.020820 0.097866 2C 1dxy -0.017555 -0.038278 -0.064142 0.017300 -0.024102 -0.013671 2C 2dz2 -0.095234 0.085246 -0.071413 0.374142 -0.241283 0.022238 2C 2dxz -0.267624 0.043386 -0.222108 0.262547 -0.109483 -0.028822 2C 2dyz 0.040130 0.013955 -0.040726 0.306029 -0.437817 0.055157 2C 2dx2y2 0.155455 -0.146218 0.210051 -0.173589 0.056749 -0.095794 2C 2dxy 0.223390 0.126117 0.153414 -0.010018 -0.116409 -0.111644 2C 1f0 -0.086443 0.007449 -0.052359 0.035258 -0.021323 0.034392 2C 1f+1 -0.040166 0.058130 -0.040134 0.093990 -0.050665 -0.012644 2C 1f-1 0.039394 0.037137 0.062574 0.091228 -0.147175 0.066170 2C 1f+2 -0.064142 -0.007069 -0.017139 -0.028617 0.100048 0.042501 2C 1f-2 0.012612 -0.039665 -0.104690 -0.051468 0.038203 -0.112492 2C 1f+3 0.097877 0.004333 -0.038331 0.130123 -0.147935 -0.094314 2C 1f-3 -0.046070 -0.038009 -0.017711 -0.090283 0.078836 -0.003796 3C 1s 0.013442 -0.001937 -0.031312 0.006571 0.011099 0.021872 3C 2s 0.035041 -0.003730 -0.089813 0.017227 0.029929 0.061623 3C 3s 0.192874 -0.149719 0.164608 0.148140 -0.015237 0.044907 3C 4s -2.030920 0.987868 1.175057 -1.277990 -0.399242 -1.418889 3C 5s 1.112753 -0.586855 -1.071366 0.239941 0.213610 0.602127 3C 1pz 0.071266 -0.064027 0.004183 0.047780 0.026156 0.037053 3C 1px 0.004937 0.015150 0.010478 0.007059 0.008927 0.042868 3C 1py -0.091826 0.039046 0.013872 -0.044201 -0.037604 -0.053293 3C 2pz -0.404821 0.398643 -0.495915 -0.499451 0.413457 0.352795 3C 2px -0.299587 0.300534 -0.554398 -0.206847 0.436959 -0.046302 3C 2py 0.150493 -0.300693 1.019516 0.172752 -0.698631 -0.554121 3C 3pz -0.021526 0.036043 -0.093956 -0.131834 -0.056504 -0.100358 3C 3px 0.098920 -0.127638 0.033943 -0.018662 0.038550 0.244467 3C 3py -0.100660 0.105953 0.044543 -0.005903 0.006562 0.079438 3C 1dz2 -0.040473 0.035293 0.017792 0.039693 -0.038291 0.043485 3C 1dxz 0.057679 -0.121823 -0.030445 0.088782 0.041401 0.089055 3C 1dyz -0.019272 0.017142 0.091813 -0.014532 -0.068793 -0.078579 3C 1dx2y2 -0.043142 0.042718 0.007875 -0.037855 -0.029510 -0.048774 3C 1dxy 0.058160 -0.149686 0.029626 0.002422 0.095770 0.051209 3C 2dz2 -0.113515 -0.009239 -0.021346 -0.108403 0.049518 -0.105282 3C 2dxz -0.187197 0.300189 -0.054122 -0.257848 -0.016507 0.113788 3C 2dyz -0.183092 0.024576 0.275625 -0.038600 -0.275026 -0.137242 3C 2dx2y2 0.296894 -0.236982 0.438935 0.228144 -0.285132 -0.231709 3C 2dxy -0.062146 0.047184 0.298248 0.020008 -0.323532 -0.144152 3C 1f0 -0.128428 0.078151 0.081363 -0.030060 -0.091820 -0.080172 3C 1f+1 -0.051399 -0.041027 0.137198 -0.003678 -0.065917 -0.078229 3C 1f-1 -0.079524 -0.033926 0.095461 -0.070914 -0.068191 0.052879 3C 1f+2 0.039800 -0.092526 0.054418 0.009283 -0.059705 0.077688 3C 1f-2 -0.111629 0.099475 0.009625 -0.032862 -0.047945 -0.142496 3C 1f+3 -0.026094 0.043809 -0.016348 -0.029014 0.031254 0.020025 3C 1f-3 0.037573 -0.057094 0.128084 0.041111 -0.106871 -0.069587 4C 1s 0.005523 0.003184 0.003441 0.003946 -0.008340 0.000159 4C 2s 0.019503 0.011016 0.012193 0.015051 -0.027561 0.000242 4C 3s 0.136267 -0.231925 -0.046055 -0.292916 -0.165782 0.110137 4C 4s -0.840261 0.751845 0.158978 0.915045 1.853532 -0.401019 4C 5s -0.425224 0.039234 -0.310668 0.254793 3.326098 0.084658 4C 1pz 0.109922 0.013610 0.081249 0.043752 -0.092652 -0.029448 4C 1px 0.051219 -0.058181 0.048568 0.011572 -0.023223 0.006724 4C 1py 0.088927 -0.003925 0.035149 0.046811 -0.089443 -0.000915 4C 2pz -1.007962 0.096473 -0.775580 0.717390 0.176138 0.159096 4C 2px -0.450301 0.487792 -0.106282 0.301837 0.102338 -0.096979 4C 2py -0.818085 0.212333 -0.410755 0.467152 0.272699 0.026071 4C 3pz 0.229284 0.156900 -0.340326 0.453325 1.163963 0.154372 4C 3px -0.005811 -0.006954 0.281995 0.381482 0.210352 0.436176 4C 3py 0.139710 -0.045780 0.031088 0.280526 0.888934 0.095532 4C 1dz2 0.202597 0.013916 0.011929 0.076754 -0.239337 -0.131301 4C 1dxz -0.016497 0.058140 0.117842 0.008931 -0.001832 0.150861 4C 1dyz 0.019179 0.144100 0.087118 0.327696 -0.247105 0.104899 4C 1dx2y2 0.153138 0.038847 0.196991 -0.156003 0.000790 0.195041 4C 1dxy 0.091978 -0.183845 -0.124757 0.033108 -0.205239 -0.199220 4C 2dz2 0.216552 -0.133747 0.230940 -0.190811 0.234271 0.267731 4C 2dxz 0.281317 0.084819 0.093255 -0.033891 -0.177606 -0.345455 4C 2dyz 0.143159 -0.087936 -0.007143 -0.408585 0.496172 -0.173834 4C 2dx2y2 -0.629630 0.087006 -0.493297 0.395539 0.231297 -0.388117 4C 2dxy -0.461938 0.348072 0.137290 0.145054 0.375802 0.175320 4C 1f0 0.058148 0.058701 0.080535 -0.032090 -0.047756 0.174323 4C 1f+1 0.105712 -0.064820 -0.032330 -0.037531 -0.097746 -0.061622 4C 1f-1 0.045785 -0.024055 -0.059018 -0.053196 -0.108896 -0.042626 4C 1f+2 -0.130065 -0.018777 -0.090651 0.035840 0.072833 -0.056996 4C 1f-2 0.021534 0.061815 0.055291 0.047926 -0.055389 0.046539 4C 1f+3 -0.030474 0.019475 0.111291 -0.055669 0.061782 0.154968 4C 1f-3 0.099482 -0.017806 0.091122 0.055402 -0.078091 0.073219 5C 1s 0.007350 -0.002297 -0.004516 0.003204 0.005049 0.003608 5C 2s 0.025816 -0.008680 -0.016177 0.011273 0.015502 0.013699 5C 3s 0.108315 -0.003416 0.046141 -0.054583 0.254408 -0.400016 5C 4s -0.908243 0.165154 0.223344 0.189314 -2.120406 1.298793 5C 5s -0.846965 0.538871 0.532553 -0.422317 -3.089816 0.118555 5C 1pz 0.086490 -0.036762 -0.023648 0.015768 0.019273 0.047439 5C 1px 0.067249 -0.040572 -0.082713 0.051462 0.063169 -0.046996 5C 1py -0.139876 0.065131 0.037983 -0.088190 -0.017651 -0.042995 5C 2pz -0.743986 0.359555 -0.357091 -0.328332 0.030340 0.291075 5C 2px -0.486253 0.595699 0.112163 -0.376428 -0.147892 0.107369 5C 2py 1.176754 -0.703303 0.613478 0.723423 -0.133756 -0.504936 5C 3pz 0.114207 -0.237244 0.030971 0.013617 -0.949987 0.251654 5C 3px -0.034331 0.258915 -0.335539 -0.191694 -0.377879 -0.646530 5C 3py -0.166706 0.200260 0.200268 0.358516 1.514736 -0.348148 5C 1dz2 -0.366445 0.342034 -0.006350 -0.136343 -0.097352 -0.014783 5C 1dxz 0.088224 -0.290934 -0.036901 0.009222 -0.017218 0.232735 5C 1dyz -0.106462 -0.028752 0.264034 -0.013695 -0.177154 -0.180668 5C 1dx2y2 -0.108502 0.028887 0.020235 -0.033270 -0.047877 -0.125731 5C 1dxy 0.100648 -0.253622 0.267663 0.014788 -0.187201 0.004121 5C 2dz2 0.607604 -0.454489 0.022376 0.176834 0.262723 -0.069803 5C 2dxz 0.261754 0.206634 0.042027 0.167285 0.049952 -0.598287 5C 2dyz 0.132469 0.111458 -0.317729 -0.017110 0.452340 0.081081 5C 2dx2y2 -0.551054 0.375593 0.040895 -0.286935 -0.014073 0.271993 5C 2dxy -0.416216 0.367796 -0.572807 -0.128039 0.497213 0.042304 5C 1f0 0.091683 -0.134635 0.005455 0.051862 -0.047612 0.092562 5C 1f+1 0.024171 0.121372 -0.166497 0.032143 0.063984 -0.098459 5C 1f-1 -0.061106 0.101545 -0.024671 -0.053445 0.002989 -0.020668 5C 1f+2 -0.095500 0.086074 -0.011596 0.004646 -0.079595 -0.110832 5C 1f-2 -0.045528 -0.066432 0.004306 -0.022018 -0.031966 0.091474 5C 1f+3 0.227167 -0.213457 0.017636 0.051610 0.045493 0.016055 5C 1f-3 -0.092782 -0.013112 0.034254 -0.007964 -0.091194 0.086080 6C 1s 0.007586 0.001299 0.004129 -0.002160 0.006606 -0.002595 6C 2s 0.026676 0.005101 0.014851 -0.008041 0.021286 -0.010560 6C 3s 0.132282 0.003907 -0.041928 0.099105 0.139083 0.445446 6C 4s -1.037157 -0.100269 -0.184629 -0.580511 -1.709954 -1.713472 6C 5s -0.974648 -0.437613 -0.329240 -0.123241 -3.063450 -0.738227 6C 1pz -0.089873 -0.025287 -0.020281 0.013964 -0.035372 0.044554 6C 1px -0.079269 -0.030575 -0.075010 0.039850 -0.062278 -0.057687 6C 1py 0.146488 0.046663 0.031225 -0.086412 0.047215 -0.042635 6C 2pz 0.793640 0.257360 -0.368431 -0.344771 -0.032015 0.251805 6C 2px 0.537171 0.525683 0.085598 -0.344044 0.220010 0.143572 6C 2py -1.256412 -0.539650 0.634385 0.758919 0.105227 -0.429274 6C 3pz -0.145348 -0.213630 -0.010336 0.185996 0.863274 0.442612 6C 3px 0.024207 0.269079 -0.363047 -0.124035 0.502144 -0.543226 6C 3py 0.206578 0.178183 0.280739 0.080318 -1.441855 -0.655831 6C 1dz2 -0.401408 -0.294559 0.014625 0.119547 -0.124326 -0.010308 6C 1dxz 0.113646 0.287866 0.033398 -0.017556 0.035102 -0.222794 6C 1dyz -0.110441 0.039662 -0.250903 -0.018200 -0.221488 0.145436 6C 1dx2y2 -0.110451 -0.011330 -0.008743 0.027673 -0.080167 0.119591 6C 1dxy 0.127453 0.248778 -0.261018 -0.061032 -0.194117 -0.044786 6C 2dz2 0.657257 0.386803 -0.035901 -0.134713 0.280875 0.129506 6C 2dxz 0.262009 -0.254014 -0.034634 -0.146265 -0.052217 0.579217 6C 2dyz 0.153339 -0.119001 0.300112 0.098366 0.444627 0.005149 6C 2dx2y2 -0.583625 -0.308662 -0.039322 0.280564 -0.038923 -0.268679 6C 2dxy -0.483400 -0.324756 0.556739 0.246860 0.511631 0.083985 6C 1f0 -0.105703 -0.125810 0.003749 0.060884 0.018143 0.101907 6C 1f+1 -0.016724 0.125762 -0.161643 0.018691 -0.057647 -0.103442 6C 1f-1 0.068129 0.095238 -0.027334 -0.052812 0.012347 -0.020414 6C 1f+2 0.100284 0.075687 -0.016864 0.019749 0.100881 -0.092274 6C 1f-2 0.049065 -0.071696 0.004443 -0.017036 0.012301 0.089910 6C 1f+3 -0.252553 -0.187813 0.019515 0.045572 -0.055965 0.003156 6C 1f-3 0.090522 -0.022391 0.035386 0.012875 0.075157 0.106597 7C 1s 0.004460 -0.003568 -0.003141 -0.005452 -0.007279 -0.002055 7C 2s 0.015711 -0.012315 -0.011382 -0.020052 -0.023652 -0.006543 7C 3s 0.180781 0.210625 0.078458 0.268256 -0.200531 -0.145238 7C 4s -0.978516 -0.644398 -0.362416 -0.610788 1.910242 0.790683 7C 5s -0.360908 -0.009945 0.114959 0.351352 3.260319 0.623804 7C 1pz -0.094226 0.023142 0.080017 0.063032 0.086963 -0.005658 7C 1px -0.056853 -0.055235 0.044663 0.008727 0.013727 0.006048 7C 1py -0.080330 0.003129 0.033063 0.060984 0.074068 0.019198 7C 2pz 0.915970 -0.007218 -0.783307 0.664268 -0.328654 0.075382 7C 2px 0.447216 0.457132 -0.094402 0.319622 -0.066525 -0.100046 7C 2py 0.755884 0.136306 -0.406385 0.422367 -0.320664 -0.054166 7C 3pz -0.187303 0.140236 -0.231425 0.260519 -1.261089 -0.065889 7C 3px -0.007223 -0.012257 0.297123 0.345801 -0.347125 0.349857 7C 3py -0.145825 -0.046646 0.115737 0.137501 -0.938635 -0.081134 7C 1dz2 0.196026 -0.041834 -0.010761 -0.130668 -0.246758 0.062355 7C 1dxz -0.034040 -0.053229 -0.120431 0.004912 0.039702 -0.143825 7C 1dyz -0.008845 -0.135764 -0.070260 -0.364505 -0.162367 -0.146751 7C 1dx2y2 0.136389 -0.059338 -0.201758 0.159214 0.007524 -0.206493 7C 1dxy 0.108396 0.176646 0.138266 -0.067021 -0.215556 0.160151 7C 2dz2 0.166480 0.128795 -0.238346 0.255829 0.286515 -0.201003 7C 2dxz 0.297440 -0.125408 -0.091840 -0.031837 -0.302174 0.270877 7C 2dyz 0.144724 0.063897 -0.044185 0.480675 0.373711 0.255862 7C 2dx2y2 -0.571801 -0.022611 0.476250 -0.362633 0.211879 0.455553 7C 2dxy -0.472695 -0.305652 -0.152598 -0.085435 0.392403 -0.090768 7C 1f0 -0.041283 0.063731 0.083195 -0.024444 0.018512 0.188988 7C 1f+1 -0.113854 -0.051572 -0.039745 -0.016940 0.116888 -0.033259 7C 1f-1 -0.042806 -0.024472 -0.066312 -0.036031 0.110205 -0.020500 7C 1f+2 0.123164 -0.031913 -0.087599 0.016935 -0.073221 -0.075966 7C 1f-2 -0.021125 0.063855 0.056884 0.061278 0.048664 0.065039 7C 1f+3 0.029984 0.018345 0.118467 -0.071375 -0.073130 0.147065 7C 1f-3 -0.088384 -0.011045 0.082580 0.058918 0.048395 0.085492 8C 1s 0.013942 0.000038 0.029822 -0.004465 0.018224 -0.019572 8C 2s 0.036303 -0.001226 0.085768 -0.011517 0.049830 -0.055371 8C 3s 0.199344 0.117292 -0.174438 -0.152623 0.022625 -0.052206 8C 4s -2.114636 -0.682015 -1.040819 1.212290 -1.036624 1.367745 8C 5s 1.242593 0.440642 1.008918 -0.213380 0.445992 -0.574086 8C 1pz -0.075802 -0.051092 0.008831 0.042344 -0.042666 0.031436 8C 1px 0.000749 0.017813 0.012674 0.006377 -0.021693 0.041803 8C 1py 0.094066 0.025413 0.008150 -0.037045 0.058596 -0.046204 8C 2pz 0.433424 0.325648 -0.497517 -0.571739 -0.388598 0.238242 8C 2px 0.310151 0.262963 -0.556072 -0.308342 -0.383854 -0.157287 8C 2py -0.156835 -0.267284 0.981605 0.306089 0.787412 -0.398625 8C 3pz 0.009661 0.030163 -0.102032 -0.116478 0.096865 -0.086734 8C 3px -0.102706 -0.123167 0.035586 -0.033726 -0.086876 0.223338 8C 3py 0.130007 0.089133 0.040468 -0.010895 -0.019306 0.073618 8C 1dz2 -0.044169 -0.032841 -0.020442 -0.050148 -0.021857 -0.056654 8C 1dxz 0.064998 0.111288 0.022959 -0.076631 0.079076 -0.078164 8C 1dyz -0.017198 -0.015120 -0.085518 -0.000225 -0.091595 0.063122 8C 1dx2y2 -0.044978 -0.037779 -0.002799 0.032555 -0.051680 0.044002 8C 1dxy 0.062888 0.146315 -0.035471 0.020701 0.110510 -0.026224 8C 2dz2 -0.125127 0.020641 0.032903 0.132949 0.009144 0.131354 8C 2dxz -0.197392 -0.260318 0.056864 0.234608 -0.052165 -0.119528 8C 2dyz -0.193122 -0.002332 -0.259793 -0.011376 -0.315677 0.077209 8C 2dx2y2 0.318765 0.194587 -0.432891 -0.287398 -0.293755 0.154498 8C 2dxy -0.064426 -0.039249 -0.287851 -0.098066 -0.348875 0.065381 8C 1f0 0.137563 0.063640 0.077277 -0.013596 0.119278 -0.061319 8C 1f+1 0.048300 -0.048909 0.130639 0.009404 0.084205 -0.063875 8C 1f-1 0.078857 -0.047944 0.090638 -0.054873 0.075521 0.062218 8C 1f+2 -0.048825 -0.088636 0.054490 0.024670 0.038580 0.093295 8C 1f-2 0.120235 0.086832 -0.001402 -0.026979 0.080211 -0.131209 8C 1f+3 0.027208 0.040745 -0.016031 -0.033173 -0.030022 0.016683 8C 1f-3 -0.045721 -0.053637 0.125299 0.064753 0.115980 -0.040913 9C 1s 0.006465 -0.008142 -0.005012 -0.038161 -0.016178 -0.001331 9C 2s 0.016243 -0.022599 -0.012751 -0.108861 -0.043202 -0.003371 9C 3s 0.124522 -0.047171 -0.148021 0.103392 -0.080966 0.058052 9C 4s -1.238586 0.713042 1.213413 1.810915 1.291892 -0.157547 9C 5s 0.673356 -0.294338 -0.253252 -1.247457 -0.700037 -0.249289 9C 1pz -0.046287 0.026930 0.034265 0.045529 0.079146 -0.020140 9C 1px -0.035168 0.028054 0.019562 0.001802 -0.003113 0.031943 9C 1py -0.039383 0.028428 0.049113 0.017181 0.045160 -0.005154 9C 2pz 0.153447 0.131482 -0.345065 1.109116 0.594845 0.111716 9C 2px 0.143148 -0.034689 0.135247 0.279291 0.103509 0.106648 9C 2py 0.487675 0.047934 -0.521562 0.703403 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-0.008248 0.009848 -0.019228 -0.022883 -0.011486 35O 3s -0.329073 0.035420 -0.027303 0.128783 0.190633 0.124680 35O 4s 0.993672 0.142131 -0.246081 -0.134317 -0.308164 -0.499182 35O 5s 0.641466 0.538781 0.171266 1.151073 -1.376239 0.019105 35O 1pz 0.050431 0.041665 0.148014 0.012504 -0.032123 0.101508 35O 1px -0.014851 -0.065074 0.052723 -0.106545 -0.008959 -0.000632 35O 1py 0.067519 -0.075559 -0.068815 0.023520 0.003529 0.030756 35O 2pz -0.011294 -0.031830 -0.252958 0.007108 0.009942 -0.134184 35O 2px 0.398660 0.250883 -0.195271 0.268546 -0.177600 -0.150040 35O 2py 0.075817 0.186126 -0.032691 0.058480 -0.060307 -0.228375 35O 3pz 0.163488 -0.049274 0.308712 -0.203645 0.033315 0.311011 35O 3px 0.481001 0.241819 0.238201 0.252588 -1.002197 0.030377 35O 3py 0.171856 -0.077923 -0.176989 0.188868 -0.039542 -0.206217 35O 1dz2 -0.000951 -0.006032 0.000849 -0.007093 -0.001747 0.000697 35O 1dxz -0.000986 -0.003477 0.000785 0.002977 0.005939 -0.004007 35O 1dyz -0.000871 0.003412 -0.000383 -0.003414 -0.001717 0.000544 35O 1dx2y2 -0.003695 0.001580 -0.001985 0.004038 -0.002192 -0.003639 35O 1dxy -0.003661 -0.002290 0.002194 0.005901 -0.001556 -0.000957 35O 2dz2 -0.050078 -0.032802 0.006624 -0.074310 0.015027 0.011643 35O 2dxz 0.019625 -0.061421 0.036902 -0.056331 -0.029814 0.040932 35O 2dyz -0.030208 0.007358 0.025022 -0.060376 -0.083557 0.049194 35O 2dx2y2 0.078780 -0.005169 0.041636 0.020801 -0.096308 0.040481 35O 2dxy 0.010049 -0.030815 -0.039584 0.070152 -0.045980 -0.084584 35O 1f0 -0.004363 -0.006768 -0.001457 -0.012804 -0.001159 -0.006216 35O 1f+1 -0.005931 0.000044 0.010429 0.013499 0.003456 0.010411 35O 1f-1 -0.004509 0.008175 0.014336 -0.011483 -0.002842 0.018422 35O 1f+2 -0.008117 0.014123 0.016165 0.016284 0.004051 0.016052 35O 1f-2 0.012016 0.006143 0.003775 0.014851 -0.000111 0.004630 35O 1f+3 0.000134 -0.023337 -0.030880 0.026714 0.021643 -0.028769 35O 1f-3 -0.016671 -0.000206 0.013532 -0.008544 0.009148 0.015006 468 469 470 471 472 473 3.06133 3.06550 3.06980 3.07392 3.08106 3.10237 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.002373 -0.000037 -0.000810 -0.000749 0.000353 -0.005738 0Cu 2s 0.002197 0.000500 0.000345 0.000936 -0.000016 0.003241 0Cu 3s 0.036266 0.000354 -0.010438 -0.008632 0.004796 -0.073057 0Cu 4s -0.043262 -0.004474 0.011570 0.002351 -0.005174 0.038991 0Cu 5s -0.544091 -0.056105 -0.124262 -0.174673 0.016024 -0.225118 0Cu 6s -0.218386 0.069775 0.003830 0.087622 -0.031866 0.053188 0Cu 1pz -0.014766 0.001091 0.014034 0.009399 -0.007682 0.018593 0Cu 1px 0.047800 -0.010244 -0.010602 -0.018798 -0.001013 -0.068007 0Cu 1py 0.004692 -0.005628 -0.001910 -0.009068 0.001021 -0.006706 0Cu 2pz 0.058506 -0.005998 -0.056587 -0.038871 0.030860 -0.071975 0Cu 2px -0.189947 0.039331 0.041738 0.073173 0.004129 0.267713 0Cu 2py -0.018524 0.024018 0.004591 0.035986 -0.003928 0.025821 0Cu 3pz -0.106470 0.019015 0.111088 0.077956 -0.060771 0.120638 0Cu 3px 0.349846 -0.063455 -0.071760 -0.123883 -0.008861 -0.472598 0Cu 3py 0.032301 -0.054168 0.006737 -0.068212 0.006604 -0.039844 0Cu 1dz2 0.000787 -0.031918 -0.008160 0.053376 -0.022743 -0.005530 0Cu 1dxz -0.001588 -0.020723 -0.023625 0.014056 -0.012771 0.027407 0Cu 1dyz 0.005057 0.026689 0.023009 -0.040979 -0.014607 -0.001925 0Cu 1dx2y2 0.001379 -0.039230 -0.018731 0.016844 -0.017772 -0.020931 0Cu 1dxy -0.013976 0.020439 -0.016915 0.012158 -0.010125 0.015651 0Cu 2dz2 -0.002766 0.039282 0.008032 -0.063356 0.017492 0.007801 0Cu 2dxz -0.000414 0.025866 0.027715 -0.015353 0.017702 -0.029262 0Cu 2dyz -0.006511 -0.023998 -0.033365 0.050462 -0.013935 0.002301 0Cu 2dx2y2 0.001909 0.047161 0.021620 -0.020453 0.018235 0.019769 0Cu 2dxy 0.017247 -0.021673 0.020280 -0.012158 0.000393 -0.019233 0Cu 3dz2 -0.031977 -0.017785 -0.004019 0.014760 0.003903 -0.017919 0Cu 3dxz -0.046636 -0.015031 -0.004787 -0.024329 -0.007087 -0.022665 0Cu 3dyz -0.007679 -0.080721 0.027598 0.027287 0.046240 -0.013134 0Cu 3dx2y2 0.067695 -0.015732 0.026294 0.013340 -0.000504 0.040736 0Cu 3dxy 0.028261 -0.025199 -0.015864 -0.002653 0.015532 0.000649 0Cu 4pz 0.195268 0.534210 -0.190685 0.372698 0.164668 -0.508317 0Cu 4px -0.599404 0.351535 -0.015489 0.375838 0.032131 0.921789 0Cu 4py 0.017813 -0.170239 0.767027 0.354970 -0.030567 -0.044425 0Cu 4dz2 -0.078575 -0.198183 -0.396437 -0.030931 0.000976 -0.256938 0Cu 4dxz -0.008186 -0.098437 0.088318 -0.111925 -0.052215 -0.691778 0Cu 4dyz -0.096503 -0.122362 -0.565014 0.320013 0.494208 0.017540 0Cu 4dx2y2 0.071562 0.081891 0.167182 0.412476 -0.087907 0.604053 0Cu 4dxy 0.067830 -0.212674 -0.072861 0.132799 0.059892 0.221548 0Cu 1f0 0.002256 -0.001670 -0.000127 -0.001727 0.000715 0.001442 0Cu 1f+1 -0.002024 0.000221 -0.000386 0.000276 0.000262 0.000282 0Cu 1f-1 -0.000540 -0.001208 0.004942 -0.001054 -0.001490 0.000031 0Cu 1f+2 -0.003858 -0.001710 -0.003156 -0.003470 0.000284 0.003266 0Cu 1f-2 -0.001719 -0.004530 0.001781 -0.000427 0.000742 0.000350 0Cu 1f+3 -0.003626 0.001855 -0.000676 0.001536 0.000245 0.000336 0Cu 1f-3 -0.002982 0.000093 0.000553 -0.001122 -0.000188 -0.000800 1Cu 1s -0.001758 -0.000106 -0.001068 -0.000627 -0.000071 -0.005213 1Cu 2s -0.001940 0.000613 0.000393 0.001050 0.000004 0.003216 1Cu 3s -0.027432 -0.000392 -0.013876 -0.006760 -0.000960 -0.065917 1Cu 4s 0.031789 -0.003914 0.014893 0.000228 0.000748 0.031712 1Cu 5s 0.597270 -0.078208 -0.128878 -0.179949 0.035512 -0.201018 1Cu 6s 0.195207 0.061621 -0.000759 0.104866 0.009859 0.083638 1Cu 1pz -0.015885 0.000285 -0.012628 -0.008025 -0.007206 -0.017466 1Cu 1px 0.046153 0.007977 0.008869 0.017786 -0.004285 0.071944 1Cu 1py 0.005796 0.004594 0.003860 0.010758 0.000186 0.005880 1Cu 2pz 0.063054 0.000509 0.051017 0.033453 0.028755 0.067578 1Cu 2px -0.183330 -0.030320 -0.034836 -0.069146 0.016948 -0.283399 1Cu 2py -0.023116 -0.019970 -0.012336 -0.042710 -0.000658 -0.022492 1Cu 3pz -0.115397 -0.008662 -0.100849 -0.068357 -0.055826 -0.113123 1Cu 3px 0.336615 0.046751 0.058821 0.116357 -0.031253 0.501998 1Cu 3py 0.042391 0.047208 0.007583 0.080682 0.000771 0.033278 1Cu 1dz2 -0.001378 -0.031852 -0.009716 0.052427 0.017469 -0.003709 1Cu 1dxz -0.001380 -0.022375 -0.023838 0.015422 0.010457 0.028696 1Cu 1dyz -0.004936 0.025793 0.021475 -0.039000 0.016698 0.000836 1Cu 1dx2y2 -0.000737 -0.038261 -0.017855 0.018325 0.017563 -0.020795 1Cu 1dxy 0.016202 0.017785 -0.015632 0.012474 0.009476 0.014165 1Cu 2dz2 0.002926 0.038205 0.009004 -0.062011 -0.011586 0.006446 1Cu 2dxz 0.003722 0.027245 0.027703 -0.017476 -0.014993 -0.030697 1Cu 2dyz 0.005292 -0.024518 -0.032619 0.050770 0.009654 0.000461 1Cu 2dx2y2 -0.002266 0.046444 0.021132 -0.021204 -0.017810 0.019234 1Cu 2dxy -0.019919 -0.018980 0.018747 -0.011409 -0.000189 -0.017636 1Cu 3dz2 0.036821 -0.014013 -0.000026 0.018025 -0.001369 -0.018985 1Cu 3dxz 0.049001 -0.013527 -0.003409 -0.023200 0.010297 -0.022190 1Cu 3dyz 0.017171 -0.074435 0.031419 0.022614 -0.037070 -0.015951 1Cu 3dx2y2 -0.070822 -0.015183 0.023350 0.010915 -0.001181 0.040713 1Cu 3dxy -0.027318 -0.021827 -0.016731 -0.003562 -0.012815 0.003746 1Cu 4pz 0.175380 -0.557525 0.162379 -0.396033 0.207144 0.478536 1Cu 4px -0.558907 -0.319961 0.041541 -0.362967 0.098103 -0.988882 1Cu 4py -0.001045 0.182320 -0.802088 -0.386143 -0.002724 0.064790 1Cu 4dz2 0.079754 -0.179714 -0.382995 -0.022119 0.015957 -0.254988 1Cu 4dxz 0.062595 -0.086434 0.103928 -0.088385 0.091422 -0.691469 1Cu 4dyz 0.039297 -0.110653 -0.545113 0.259543 -0.543638 0.004657 1Cu 4dx2y2 -0.123149 0.102759 0.170225 0.429611 0.017087 0.600962 1Cu 4dxy -0.105558 -0.189247 -0.064189 0.126608 -0.091388 0.216253 1Cu 1f0 0.002756 0.001620 0.000168 0.001905 0.000763 -0.001387 1Cu 1f+1 -0.002012 -0.000130 0.000416 -0.000183 0.000281 -0.000170 1Cu 1f-1 -0.000304 0.001271 -0.004821 0.001074 -0.001425 -0.000079 1Cu 1f+2 -0.003521 0.001838 0.003336 0.003615 -0.000142 -0.003691 1Cu 1f-2 -0.001446 0.004568 -0.001578 0.000659 0.000597 -0.000366 1Cu 1f+3 -0.003961 -0.001520 0.000734 -0.001438 0.000308 -0.000426 1Cu 1f-3 -0.002765 0.000055 -0.000353 0.001317 -0.000194 0.000613 2C 1s 0.002985 0.006425 -0.001069 -0.013049 0.001142 -0.024684 2C 2s 0.007605 0.017793 -0.003301 -0.038085 0.002470 -0.071979 2C 3s 0.096760 0.131662 0.121706 -0.014136 0.084302 0.117887 2C 4s -0.663822 -1.126124 -0.620942 1.020819 -0.507310 1.087657 2C 5s 0.096742 0.104825 -0.252862 -0.444366 0.278115 -0.007595 2C 1pz 0.027581 0.039054 0.043602 0.036861 0.042607 0.004908 2C 1px 0.024565 -0.035051 -0.054967 -0.037948 -0.056691 0.028838 2C 1py 0.031116 0.057752 0.030137 -0.052781 0.009568 0.039678 2C 2pz -0.216073 -0.308726 -0.586935 -0.269843 -0.304164 -0.539698 2C 2px 0.120127 0.287125 0.370402 0.195592 0.364513 -0.336332 2C 2py -0.162332 -0.584237 -0.556426 0.629107 -0.135251 -0.298375 2C 3pz -0.101495 -0.019535 -0.081472 -0.085956 -0.054365 0.196021 2C 3px 0.288492 0.097458 0.186757 0.095359 0.325607 0.203150 2C 3py 0.021257 -0.165542 -0.109670 0.192314 0.065463 0.054344 2C 1dz2 0.196307 -0.043447 0.028625 0.161969 0.147171 0.026398 2C 1dxz -0.260076 -0.002915 -0.091720 -0.112261 -0.213420 -0.121356 2C 1dyz -0.098369 0.024633 -0.045895 -0.166090 -0.106119 -0.146207 2C 1dx2y2 -0.196171 -0.262842 -0.254269 0.204013 -0.222784 -0.033062 2C 1dxy 0.036619 -0.056832 0.033332 0.211988 0.089839 -0.061817 2C 2dz2 -0.142809 -0.084551 -0.228977 -0.227984 -0.228036 -0.156465 2C 2dxz 0.053578 -0.052294 0.016055 0.210965 0.196340 -0.125296 2C 2dyz 0.174411 -0.050044 -0.015899 0.366190 0.192970 -0.109274 2C 2dx2y2 0.374854 0.531688 0.619014 -0.096091 0.471295 0.066842 2C 2dxy -0.409897 -0.059492 -0.344872 -0.604114 -0.425224 0.119010 2C 1f0 0.052034 0.047712 0.083468 0.059171 0.084690 -0.024953 2C 1f+1 -0.073113 -0.040745 -0.103873 -0.111358 -0.087129 0.041313 2C 1f-1 0.030056 0.007080 -0.016906 0.105530 0.017016 -0.043335 2C 1f+2 -0.008384 0.019942 0.019216 -0.054078 0.001386 -0.023414 2C 1f-2 -0.100320 -0.114946 -0.100678 -0.117056 -0.092469 0.105031 2C 1f+3 0.023173 -0.027778 -0.031737 -0.033379 0.010945 -0.007233 2C 1f-3 0.060560 0.021437 0.047384 0.056327 0.056782 0.047461 3C 1s -0.003104 -0.012863 -0.005200 0.001083 0.002492 -0.026527 3C 2s -0.007830 -0.035848 -0.016370 0.002994 0.005891 -0.077152 3C 3s -0.085102 -0.154406 0.066282 0.119620 0.111097 0.111061 3C 4s 0.590309 1.663837 0.128242 -0.745008 -0.714461 1.192854 3C 5s -0.253766 -0.325388 -0.510753 -0.141237 0.098912 -0.063595 3C 1pz -0.031697 -0.039800 -0.013828 0.072387 -0.002780 0.021089 3C 1px 0.007435 -0.091846 0.052412 0.004111 0.075022 -0.005744 3C 1py 0.035714 0.031370 -0.041848 -0.009835 -0.034919 -0.012976 3C 2pz 0.089726 0.465632 0.333573 -0.807414 0.000171 -0.235856 3C 2px 0.158729 0.686349 -0.276092 -0.153807 -0.497028 -0.110925 3C 2py -0.065041 -0.074420 0.112845 0.290187 0.170767 0.721100 3C 3pz -0.113808 0.095918 0.068651 -0.245684 0.120994 0.082939 3C 3px 0.303167 0.198189 -0.116801 -0.014759 -0.314205 -0.021054 3C 3py 0.074389 0.031050 0.066201 -0.012112 -0.038283 -0.227526 3C 1dz2 -0.129618 -0.271510 -0.067419 0.216595 0.099183 0.004579 3C 1dxz 0.049184 -0.083653 -0.181102 0.260929 -0.146090 -0.065433 3C 1dyz -0.129794 0.003334 0.025168 -0.008931 0.094658 0.137576 3C 1dx2y2 -0.055852 0.052373 -0.010455 -0.021270 0.010766 0.057729 3C 1dxy 0.361824 0.157672 -0.044111 0.037424 -0.309169 0.001926 3C 2dz2 0.370761 0.580709 -0.131651 -0.182006 -0.349729 0.006309 3C 2dxz -0.337814 -0.094477 0.507083 -0.560511 0.430151 0.007297 3C 2dyz 0.040389 -0.033311 -0.067391 0.124949 -0.060409 0.087124 3C 2dx2y2 -0.166343 -0.258960 0.080449 0.205656 0.166138 0.250880 3C 2dxy -0.245680 -0.393644 0.185213 0.015278 0.460430 0.092982 3C 1f0 -0.048212 -0.032606 -0.036113 0.032457 0.040708 0.039932 3C 1f+1 0.061493 0.067256 -0.029148 0.017359 -0.056424 0.064327 3C 1f-1 -0.038874 -0.071140 0.044950 0.031270 0.020276 0.011135 3C 1f+2 -0.035515 -0.114475 0.066874 0.012837 0.050408 -0.024332 3C 1f-2 0.083776 0.087122 -0.140922 0.047147 -0.089821 0.004960 3C 1f+3 -0.063003 -0.063821 0.087680 -0.045007 0.070382 0.031135 3C 1f-3 -0.048170 -0.104005 0.111722 -0.035959 0.097387 0.018237 4C 1s 0.001651 -0.002507 -0.002281 0.003002 0.000357 -0.003591 4C 2s 0.006062 -0.006681 -0.006237 0.009267 0.001651 -0.010294 4C 3s -0.163383 -0.149365 -0.099784 0.215759 -0.072503 0.189771 4C 4s 0.659878 0.907550 0.750853 -1.340753 0.311184 -0.499684 4C 5s 0.094873 0.918273 1.357234 -1.068885 -0.091974 0.002162 4C 1pz 0.026341 0.060941 0.033851 -0.094613 -0.006086 -0.032777 4C 1px 0.009377 0.077234 0.049182 0.054367 0.117765 -0.011263 4C 1py 0.014724 0.045952 0.016854 0.001656 0.041509 -0.010630 4C 2pz 0.021517 -0.466082 -0.471422 0.404741 -0.094006 -0.181708 4C 2px -0.765857 -0.417117 -0.551454 -0.511374 -0.692792 -0.171733 4C 2py -0.279372 -0.335267 -0.384724 -0.139533 -0.314711 -0.198802 4C 3pz -0.079842 0.204098 0.366717 -0.702766 0.068697 0.444414 4C 3px 0.232362 0.450456 0.270990 0.369078 0.201862 -0.387246 4C 3py 0.095303 0.446110 0.411479 -0.399387 0.132745 0.311456 4C 1dz2 -0.116539 -0.105175 -0.127236 -0.026175 -0.086805 0.033400 4C 1dxz 0.242274 0.136735 0.080532 0.194569 0.127070 -0.009473 4C 1dyz 0.065672 0.038573 -0.100999 -0.061246 -0.013248 -0.138825 4C 1dx2y2 0.084087 -0.030852 -0.116289 0.145998 -0.030831 0.128962 4C 1dxy -0.015791 -0.022240 0.231668 0.188695 0.140343 -0.109535 4C 2dz2 0.646798 0.445086 0.556640 0.113715 0.431332 0.038239 4C 2dxz -0.998371 -0.253149 -0.331089 -0.615116 -0.510542 -0.005331 4C 2dyz -0.026340 0.048415 0.183209 -0.067404 0.009543 0.244520 4C 2dx2y2 -0.200290 0.041549 0.000186 -0.543311 -0.088424 -0.237910 4C 2dxy -0.375418 0.060666 -0.227159 -0.386223 -0.261512 -0.067910 4C 1f0 0.050634 -0.077323 -0.080173 0.112825 -0.019981 0.049999 4C 1f+1 -0.108206 -0.128431 -0.065171 0.144122 -0.033876 -0.012361 4C 1f-1 0.079400 0.000253 0.045976 0.163720 0.093416 0.153120 4C 1f+2 0.045758 0.041164 0.053103 0.005429 0.052041 -0.063285 4C 1f-2 -0.159525 -0.017195 -0.111188 -0.112723 -0.138271 0.046107 4C 1f+3 -0.005819 -0.043392 -0.093999 0.037054 -0.085612 0.067453 4C 1f-3 0.081342 0.050042 0.042764 -0.006856 0.033049 -0.064399 5C 1s -0.001435 0.001030 0.003570 -0.004146 0.001808 -0.003236 5C 2s -0.005501 0.001827 0.011553 -0.011993 0.006646 -0.009329 5C 3s 0.129115 0.256508 0.121373 -0.075965 -0.108391 0.170979 5C 4s -0.512690 -1.333601 -1.005151 0.734997 0.392418 -0.338202 5C 5s -0.087826 -0.877494 -1.055250 1.286543 -0.149348 0.259354 5C 1pz -0.020235 -0.056760 0.035760 0.015607 0.063080 -0.020259 5C 1px -0.011892 0.019956 -0.072714 0.012210 -0.099731 -0.008271 5C 1py 0.026094 0.113696 0.003341 -0.069983 -0.056636 0.039947 5C 2pz 0.334420 0.397831 -0.387074 -0.211791 -0.433196 -0.210261 5C 2px -0.676630 -0.207943 0.539308 -0.263445 0.502011 0.191127 5C 2py -0.292965 -0.696859 0.253124 0.629176 0.447576 0.269868 5C 3pz -0.104107 -0.440327 -0.368209 0.407380 0.011483 0.293306 5C 3px 0.104956 0.216696 -0.773522 0.183400 -0.235149 0.401018 5C 3py 0.186059 0.487631 0.633811 -0.387348 -0.020707 -0.353959 5C 1dz2 0.011592 -0.225724 -0.057038 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-0.434557 0.566451 -0.269878 -0.425943 0.192412 31O 2px -0.436665 0.094780 -0.317472 0.097706 0.166334 -0.278469 31O 2py -0.088390 0.144259 -0.305505 0.015116 0.166883 -0.083871 31O 3pz -0.305195 0.766224 -0.210035 0.121045 0.359693 0.085162 31O 3px 0.071956 0.005003 -0.571863 0.060960 0.226126 0.185316 31O 3py 0.464021 -0.657554 0.424047 0.065965 -0.296620 -0.041452 31O 1dz2 0.006602 -0.004807 -0.003320 -0.001394 -0.006553 0.001446 31O 1dxz -0.008146 0.002471 -0.011294 0.002012 0.005173 -0.001162 31O 1dyz -0.002098 0.007294 -0.007888 0.008125 -0.003953 0.001426 31O 1dx2y2 -0.001871 0.000098 0.000543 -0.000785 0.000553 0.001859 31O 1dxy 0.005433 -0.001556 0.001614 -0.004880 0.000652 0.003041 31O 2dz2 0.004309 -0.006505 0.030966 -0.059326 -0.027880 0.059003 31O 2dxz -0.041068 -0.075093 -0.040128 0.019231 -0.021566 -0.029223 31O 2dyz 0.095520 -0.038628 -0.014808 0.029097 -0.113372 0.050119 31O 2dx2y2 0.134914 -0.035695 0.055617 -0.040423 -0.088685 0.017114 31O 2dxy 0.037238 0.047732 -0.045071 0.015269 0.026813 0.019111 31O 1f0 -0.008931 0.010561 -0.015911 0.011135 0.011769 -0.007604 31O 1f+1 -0.002629 -0.026976 -0.002613 -0.007272 -0.008139 -0.001436 31O 1f-1 -0.012844 -0.018826 0.002723 -0.014016 -0.006423 -0.005415 31O 1f+2 0.012152 -0.004771 0.019722 -0.007368 -0.012975 -0.003727 31O 1f-2 0.003687 0.008224 0.008157 0.000991 -0.005413 0.004770 31O 1f+3 0.019546 -0.003917 0.010473 -0.000335 -0.006490 0.005188 31O 1f-3 0.000114 -0.012728 -0.001747 -0.003545 -0.002834 -0.012613 32O 1s -0.012139 -0.000737 -0.000297 0.001171 -0.000248 0.016547 32O 2s -0.040704 -0.002416 -0.001408 0.003966 -0.000496 0.054242 32O 3s 0.256952 0.015247 0.018140 -0.023808 -0.005583 -0.301203 32O 4s -0.301833 -0.005696 0.002454 0.085884 0.023236 0.495976 32O 5s 0.163722 -0.073521 -0.243067 -0.373800 0.072067 -1.934079 32O 1pz -0.051980 -0.012257 -0.007205 -0.004357 0.003409 0.001683 32O 1px 0.148102 0.000586 -0.008035 0.000102 0.001184 0.020397 32O 1py 0.002661 -0.000440 0.020870 0.026765 0.010644 0.115455 32O 2pz 0.109194 0.065615 0.008127 -0.026875 -0.201234 -0.093338 32O 2px -0.296940 0.021341 0.045773 0.025217 -0.090825 0.172339 32O 2py 0.033598 -0.002937 -0.051651 -0.067966 -0.000055 -0.406279 32O 3pz -0.014061 -0.022811 -0.006602 0.035101 -0.199155 0.105982 32O 3px 0.023550 -0.059006 -0.075894 -0.136329 -0.084522 -0.375479 32O 3py 0.015541 -0.019087 0.002929 -0.009491 0.064162 -0.182781 32O 1dz2 -0.001638 0.000677 0.002112 0.003549 0.003117 0.006221 32O 1dxz -0.001466 -0.000238 0.001728 0.000248 -0.004098 0.008290 32O 1dyz -0.000214 -0.003182 -0.000623 0.000869 0.007686 0.002107 32O 1dx2y2 0.000928 -0.001601 -0.000374 -0.003450 -0.001345 -0.008868 32O 1dxy 0.000561 -0.000211 -0.004208 -0.000519 0.003776 -0.003600 32O 2dz2 0.018307 -0.005501 0.006868 -0.002366 -0.031065 -0.066402 32O 2dxz 0.017832 0.004702 0.001185 0.020062 0.054723 -0.026533 32O 2dyz 0.018688 0.007580 -0.020497 -0.021512 -0.089605 -0.028745 32O 2dx2y2 -0.014605 -0.011612 -0.014744 -0.020538 0.022143 -0.047992 32O 2dxy -0.047533 -0.005066 0.022318 0.013648 -0.038502 0.089504 32O 1f0 -0.000267 0.000985 0.001904 0.001864 0.003249 -0.008192 32O 1f+1 0.000561 -0.001083 -0.000775 -0.000380 0.002003 0.005464 32O 1f-1 0.002355 0.002208 0.003196 0.001219 -0.002830 -0.006869 32O 1f+2 0.001021 -0.000313 -0.002434 -0.000978 0.000776 0.002558 32O 1f-2 0.001984 -0.002720 0.002247 0.001243 0.006181 -0.004036 32O 1f+3 0.001093 -0.000121 -0.000861 -0.002259 0.000045 -0.007118 32O 1f-3 0.002125 0.002822 -0.004973 -0.000595 -0.002605 0.003671 33O 1s 0.004946 -0.012948 -0.008762 0.000619 0.009199 0.000146 33O 2s 0.018763 -0.043204 -0.028455 0.003116 0.031802 -0.000772 33O 3s -0.206919 0.326451 0.221799 -0.023338 -0.267308 0.013444 33O 4s 0.929873 -0.745070 -0.638329 -0.193428 0.883835 0.014795 33O 5s -0.004492 0.017593 -0.029487 0.506493 -0.614635 -0.216696 33O 1pz -0.023786 0.075732 0.053329 0.053795 -0.051759 -0.076007 33O 1px 0.081336 0.005760 -0.082174 -0.052002 0.024963 0.059829 33O 1py -0.024106 0.058188 0.207891 0.164987 -0.191849 -0.140733 33O 2pz 0.187702 -0.209176 -0.165992 -0.150612 0.204912 0.150339 33O 2px -0.484523 0.141555 0.324468 0.161040 -0.236877 -0.070291 33O 2py 0.040170 -0.141813 -0.367298 -0.253380 0.325996 0.280296 33O 3pz -0.410964 0.331132 0.244043 0.771609 -0.319425 -0.299288 33O 3px 0.041797 0.239911 0.010045 -0.193012 -0.034816 0.131314 33O 3py -0.143694 0.097317 0.459589 0.481577 -0.389969 -0.180767 33O 1dz2 0.001790 -0.003492 -0.000544 -0.000482 -0.001645 0.000742 33O 1dxz -0.009049 0.003021 0.011189 0.002921 -0.000779 -0.001655 33O 1dyz 0.001859 -0.001772 -0.007673 -0.004860 0.000392 0.001966 33O 1dx2y2 0.002050 -0.006486 -0.000051 -0.002009 0.000627 0.003287 33O 1dxy -0.010074 0.003408 0.002139 0.004459 -0.008143 -0.001885 33O 2dz2 -0.144863 0.076387 0.093023 0.041124 -0.128462 -0.000288 33O 2dxz -0.016290 -0.044838 -0.026347 -0.080128 0.079083 0.050388 33O 2dyz -0.073819 -0.025450 -0.031668 0.000853 -0.058157 0.034327 33O 2dx2y2 0.071348 -0.026359 0.018507 0.039536 -0.016608 -0.049075 33O 2dxy -0.001988 0.034111 0.003939 -0.035597 0.008188 -0.061385 33O 1f0 -0.011541 0.002573 -0.007266 0.006150 0.001549 0.016603 33O 1f+1 0.010370 -0.009910 -0.000253 -0.004092 0.003178 0.001137 33O 1f-1 0.007270 0.001230 0.005592 0.007482 -0.005335 0.000142 33O 1f+2 0.004792 -0.008713 -0.011583 -0.004524 0.011932 -0.000339 33O 1f-2 -0.009335 0.009730 -0.023908 -0.016897 0.012859 -0.004348 33O 1f+3 0.012370 -0.012872 -0.019739 -0.008932 0.017705 0.005056 33O 1f-3 -0.003483 0.011229 -0.012099 -0.010881 0.006416 0.000956 34O 1s -0.005005 0.006113 -0.001180 -0.011059 0.009938 0.003500 34O 2s -0.019367 0.018442 -0.002390 -0.038079 0.034322 0.012434 34O 3s 0.226087 -0.148307 0.007053 0.271515 -0.278652 -0.083784 34O 4s -1.039924 0.539989 -0.205324 -0.320357 0.838291 0.065339 34O 5s -0.130077 0.414568 0.470158 0.031327 -0.576168 -0.304238 34O 1pz 0.008682 -0.181645 0.155169 -0.099202 -0.142569 0.004416 34O 1px 0.092770 -0.185856 0.088081 -0.117506 -0.041208 0.020674 34O 1py 0.034958 0.061378 -0.068763 -0.022366 0.057566 0.035586 34O 2pz 0.026002 0.321991 -0.247589 0.140953 0.218135 0.039304 34O 2px -0.595145 0.547534 -0.221319 0.218990 0.263530 -0.120266 34O 2py -0.082333 -0.105364 0.135714 0.019512 -0.101877 -0.097052 34O 3pz 0.077149 -0.380864 0.321180 -0.229762 -0.313759 0.190255 34O 3px 0.193614 -0.213055 0.583847 -0.368707 -0.042560 0.032066 34O 3py -0.315507 0.444743 -0.703410 0.096318 0.316951 0.029886 34O 1dz2 0.005232 -0.006240 0.006089 0.002899 -0.000356 -0.000254 34O 1dxz -0.007487 0.005037 -0.005118 0.003735 0.007363 0.000243 34O 1dyz -0.004439 -0.003671 0.000728 -0.000916 0.003373 0.004474 34O 1dx2y2 -0.008236 0.011637 -0.001810 0.004958 0.002367 -0.004253 34O 1dxy 0.005555 -0.007387 0.001882 -0.001911 0.002456 0.005390 34O 2dz2 -0.005885 0.049406 -0.051386 0.049496 0.087764 0.007051 34O 2dxz 0.043471 0.062686 -0.035195 -0.031348 -0.007441 0.082450 34O 2dyz -0.054146 -0.033185 0.020461 0.015171 0.021975 0.027810 34O 2dx2y2 -0.113408 0.032497 0.075208 -0.008431 -0.001510 -0.038908 34O 2dxy -0.137668 0.100612 -0.056488 0.019551 0.138990 -0.003178 34O 1f0 0.007408 0.011892 -0.010485 0.011167 0.011021 -0.005023 34O 1f+1 0.012734 -0.018174 0.003982 0.005627 -0.012529 -0.004956 34O 1f-1 0.003218 0.003657 0.003823 0.000041 -0.002138 0.006551 34O 1f+2 -0.004389 -0.013195 0.008177 -0.016854 -0.010174 0.014219 34O 1f-2 0.012375 0.009333 -0.006001 0.003755 0.005003 -0.007189 34O 1f+3 0.014257 0.003846 0.005881 0.009339 -0.006495 0.011294 34O 1f-3 0.008925 -0.006685 0.012527 0.007574 -0.009319 0.001723 35O 1s -0.002972 0.000602 -0.008733 0.007781 -0.006822 -0.000935 35O 2s -0.012979 0.002718 -0.030507 0.025259 -0.024419 -0.001291 35O 3s 0.181520 -0.031657 0.195546 -0.224484 0.227151 -0.015891 35O 4s -0.970673 0.249746 0.039908 0.787388 -0.866672 0.101384 35O 5s 0.015040 -0.408627 0.073347 0.746155 0.219348 0.355542 35O 1pz -0.046678 -0.037719 0.011520 -0.014725 0.020606 0.062420 35O 1px 0.078473 0.006873 -0.094899 -0.091648 0.014002 -0.051339 35O 1py 0.052483 -0.070776 -0.242736 -0.193924 0.165200 0.103038 35O 2pz 0.146531 0.092396 -0.003900 0.020838 -0.043028 -0.112866 35O 2px -0.520538 0.072203 0.333900 0.453980 -0.294376 0.119669 35O 2py -0.247694 0.136682 0.467110 0.523053 -0.385493 -0.136925 35O 3pz 0.359031 -0.505251 -0.335722 -0.458712 0.373475 0.334300 35O 3px 0.321155 -0.221635 -0.421407 0.097689 -0.082404 0.229740 35O 3py 0.275523 -0.324752 -0.662351 -0.232015 0.405423 0.428094 35O 1dz2 0.006288 0.004819 -0.009438 -0.002215 0.003193 -0.000917 35O 1dxz -0.004212 -0.001353 0.002089 0.000763 0.001685 -0.003711 35O 1dyz 0.003273 -0.003863 0.004809 0.001657 0.005816 -0.007810 35O 1dx2y2 0.000819 -0.002242 -0.001372 0.004891 0.005402 -0.002417 35O 1dxy -0.009210 0.002315 0.005415 0.012051 -0.004421 -0.004661 35O 2dz2 0.080473 0.045326 -0.029628 -0.024636 0.036608 -0.045935 35O 2dxz 0.102730 -0.021542 -0.061767 -0.079262 0.103001 0.001094 35O 2dyz 0.109503 -0.022935 -0.026733 -0.019635 0.077253 -0.076534 35O 2dx2y2 -0.058378 -0.012993 -0.027708 -0.064288 0.023421 0.006467 35O 2dxy 0.009559 -0.054840 -0.068692 0.052313 0.078609 0.015843 35O 1f0 -0.010100 0.006836 -0.003803 0.011000 -0.005219 0.001002 35O 1f+1 0.004204 -0.002796 0.001718 0.004425 -0.000827 0.008897 35O 1f-1 0.003546 -0.003140 0.012307 -0.001580 0.000325 -0.003139 35O 1f+2 0.022350 -0.012744 0.005180 -0.005051 0.004493 -0.012423 35O 1f-2 0.003455 -0.006086 0.002397 -0.009689 0.006535 0.010773 35O 1f+3 -0.006687 -0.000735 -0.032711 -0.005282 0.020112 0.019301 35O 1f-3 0.015362 -0.003464 0.004275 -0.023667 0.011892 -0.005896 474 475 476 477 478 479 3.10696 3.11132 3.12209 3.12812 3.13657 3.15099 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.001281 -0.001507 0.000967 -0.000690 0.001061 0.010437 0Cu 2s -0.000365 0.000711 -0.000731 -0.000120 0.000916 0.005030 0Cu 3s -0.018132 -0.019362 0.011979 -0.009622 0.016076 0.151247 0Cu 4s 0.021249 0.016078 -0.005651 0.011671 -0.023813 -0.199804 0Cu 5s 0.024384 0.082723 -0.038125 -0.137407 0.102558 0.520537 0Cu 6s -0.027722 0.130252 0.087732 0.069205 0.150681 0.785341 0Cu 1pz 0.041986 -0.016214 -0.003397 0.035173 0.003643 0.017286 0Cu 1px 0.018769 0.007455 0.019025 0.004042 -0.006508 -0.055376 0Cu 1py -0.012690 -0.041997 -0.023162 0.000454 -0.001898 -0.009326 0Cu 2pz -0.166425 0.065109 0.015149 -0.145184 -0.014274 -0.069753 0Cu 2px -0.074505 -0.029553 -0.075238 -0.018229 0.026186 0.221560 0Cu 2py 0.051208 0.166379 0.097341 -0.000413 0.007622 0.037484 0Cu 3pz 0.305127 -0.126836 -0.034427 0.305560 0.025216 0.137673 0Cu 3px 0.137674 0.054676 0.135172 0.047946 -0.050756 -0.424339 0Cu 3py -0.101557 -0.304549 -0.215252 -0.005541 -0.015301 -0.071977 0Cu 1dz2 -0.001104 -0.023390 0.003216 0.012013 -0.002493 -0.001753 0Cu 1dxz -0.014779 0.003785 -0.001826 -0.021517 -0.012614 0.009406 0Cu 1dyz -0.011082 -0.010242 -0.009098 -0.007298 0.044287 -0.008537 0Cu 1dx2y2 -0.012657 0.018786 -0.009648 -0.016117 -0.001208 0.008662 0Cu 1dxy 0.020688 0.012764 0.025853 -0.006566 0.012376 0.012981 0Cu 2dz2 0.000759 0.018982 -0.003278 -0.015067 -0.002270 -0.002573 0Cu 2dxz 0.019163 -0.005742 0.002393 0.023887 0.012791 -0.020530 0Cu 2dyz 0.014051 0.009372 0.010267 -0.002004 -0.055451 0.009863 0Cu 2dx2y2 0.015133 -0.011428 0.009994 0.016456 0.003474 0.001124 0Cu 2dxy -0.016702 -0.014624 -0.027602 0.003358 -0.013189 -0.010990 0Cu 3dz2 -0.005118 0.057998 -0.012971 0.033335 0.090703 0.019156 0Cu 3dxz -0.000076 -0.002297 0.025329 -0.010590 0.014293 0.058562 0Cu 3dyz -0.018845 0.003772 0.000851 0.092495 0.128018 -0.012571 0Cu 3dx2y2 0.000524 -0.071123 -0.002907 0.009637 0.008494 -0.076415 0Cu 3dxy -0.069629 -0.015852 0.004817 0.058810 0.034307 -0.041085 0Cu 4pz -0.872944 0.389383 -0.219138 -0.444552 -0.066391 -0.316123 0Cu 4px -0.392454 -0.144342 -0.252022 0.033906 0.098091 1.019610 0Cu 4py 0.307020 0.892117 0.256740 -0.191302 0.065511 0.115969 0Cu 4dz2 -0.063337 0.141904 0.082905 -0.216982 0.360519 -0.019969 0Cu 4dxz 0.025569 0.107107 -0.026903 -0.057880 0.107112 -0.032739 0Cu 4dyz -0.291497 0.062733 -0.051547 -0.569493 0.193609 0.011052 0Cu 4dx2y2 -0.085393 -0.037214 -0.068647 0.120178 0.184215 -0.158738 0Cu 4dxy -0.133613 0.063027 0.065727 -0.233570 0.202601 -0.268856 0Cu 1f0 -0.000472 -0.001186 -0.004289 -0.003504 -0.000116 -0.002662 0Cu 1f+1 0.002270 0.000282 -0.001270 0.004388 -0.000038 0.001987 0Cu 1f-1 0.002309 -0.002112 -0.008402 0.006095 0.001922 0.000067 0Cu 1f+2 -0.003578 -0.001903 0.000083 -0.011403 0.001310 0.004825 0Cu 1f-2 0.000514 -0.002857 -0.007746 -0.001084 -0.001393 0.002136 0Cu 1f+3 0.001354 0.001056 0.004135 0.005815 -0.000175 0.004678 0Cu 1f-3 0.000368 -0.002451 -0.004867 -0.001495 0.001613 0.002716 1Cu 1s 0.001701 0.001342 0.001106 -0.000704 -0.001010 -0.010382 1Cu 2s 0.000148 -0.000639 -0.000725 -0.000166 -0.000788 -0.005007 1Cu 3s 0.023510 0.017230 0.013883 -0.009901 -0.015159 -0.150450 1Cu 4s -0.024423 -0.014205 -0.007706 0.012460 0.021462 0.199062 1Cu 5s -0.005725 -0.102059 -0.047353 -0.138317 -0.092258 -0.556492 1Cu 6s 0.023683 -0.128806 0.073378 0.068513 -0.155344 -0.765080 1Cu 1pz 0.044861 -0.019321 0.002157 -0.033529 0.006614 0.017432 1Cu 1px 0.014036 0.009896 -0.018249 -0.004046 -0.004187 -0.053843 1Cu 1py -0.012984 -0.044739 0.019038 0.000886 -0.001405 -0.007484 1Cu 2pz -0.178001 0.077910 -0.010062 0.138621 -0.026622 -0.070316 1Cu 2px -0.055966 -0.039094 0.072199 0.018222 0.016822 0.215473 1Cu 2py 0.052303 0.177831 -0.081017 -0.004814 0.005793 0.030176 1Cu 3pz 0.327456 -0.153075 0.023927 -0.293216 0.051829 0.138537 1Cu 3px 0.105561 0.071073 -0.129792 -0.047740 -0.032696 -0.412974 1Cu 3py -0.102840 -0.329172 0.185600 0.014367 -0.012578 -0.058490 1Cu 1dz2 -0.000051 0.025836 0.004929 0.010902 0.000759 0.002966 1Cu 1dxz 0.014015 -0.004901 -0.002890 -0.019170 0.014325 -0.007576 1Cu 1dyz 0.011212 0.011000 -0.007966 -0.011293 -0.043728 0.009241 1Cu 1dx2y2 0.013958 -0.017859 -0.010913 -0.015577 0.001393 -0.010191 1Cu 1dxy -0.020365 -0.017245 0.023360 -0.006819 -0.011490 -0.009225 1Cu 2dz2 0.000422 -0.021991 -0.004850 -0.013481 0.004698 0.001614 1Cu 2dxz -0.018409 0.006942 0.003439 0.021227 -0.014556 0.018355 1Cu 2dyz -0.014113 -0.010443 0.008474 0.003158 0.056220 -0.009279 1Cu 2dx2y2 -0.016243 0.010364 0.010683 0.016062 -0.003526 0.000552 1Cu 2dxy 0.016499 0.019407 -0.024590 0.003339 0.012745 0.007150 1Cu 3dz2 0.005671 -0.055760 -0.016749 0.026902 -0.093966 -0.023444 1Cu 3dxz 0.002723 -0.001673 0.026617 -0.011398 -0.013784 -0.059812 1Cu 3dyz 0.017575 -0.000681 0.003199 0.080117 -0.135175 0.003376 1Cu 3dx2y2 -0.003538 0.073023 0.003460 0.006060 -0.009114 0.078787 1Cu 3dxy 0.067949 0.017726 0.004845 0.057162 -0.039713 0.036485 1Cu 4pz -0.904563 0.390950 0.239571 0.414711 -0.107739 -0.319661 1Cu 4px -0.320311 -0.181758 0.234927 -0.034614 0.073770 0.982802 1Cu 4py 0.300314 0.891232 -0.177351 0.168687 0.041552 0.079074 1Cu 4dz2 0.088220 -0.174858 0.064753 -0.235900 -0.333222 0.003055 1Cu 4dxz 0.022383 -0.115214 -0.029418 -0.074930 -0.120855 -0.006095 1Cu 4dyz 0.313292 -0.102536 -0.063567 -0.574900 -0.092477 0.007824 1Cu 4dx2y2 0.042354 0.070519 -0.057954 0.113201 -0.174517 0.208673 1Cu 4dxy 0.121182 -0.070769 0.067574 -0.239074 -0.156212 0.279605 1Cu 1f0 -0.000408 -0.001447 0.004194 0.003520 -0.000473 -0.002738 1Cu 1f+1 0.002514 0.000021 0.001312 -0.004364 0.000334 0.002056 1Cu 1f-1 0.002697 -0.003332 0.008122 -0.005797 0.002541 0.000153 1Cu 1f+2 -0.003756 -0.001247 -0.000268 0.011371 0.000172 0.004864 1Cu 1f-2 0.000575 -0.003580 0.007341 0.001097 -0.001472 0.002425 1Cu 1f+3 0.001629 0.001205 -0.003965 -0.005847 0.000352 0.004700 1Cu 1f-3 0.000247 -0.002782 0.004622 0.001731 0.001491 0.002730 2C 1s 0.009407 -0.000775 0.005119 -0.004368 0.000680 -0.001369 2C 2s 0.026951 -0.003546 0.014446 -0.012454 0.002296 -0.003309 2C 3s -0.033558 0.350415 -0.000828 0.033269 -0.040934 -0.062694 2C 4s -0.782651 -1.755293 -0.376688 -0.002387 0.123246 0.519724 2C 5s 0.629381 0.727607 0.190093 0.107366 0.286497 -0.174388 2C 1pz 0.006121 0.034359 0.024364 -0.022516 -0.021780 -0.024387 2C 1px -0.006958 0.019844 -0.061694 0.056265 0.027186 0.062900 2C 1py -0.039392 0.135609 -0.018919 0.017505 -0.009423 -0.011905 2C 2pz -0.211807 -0.777664 -0.123401 -0.185964 0.065090 0.388642 2C 2px 0.072767 -0.266494 0.483402 -0.328428 -0.050724 -0.556747 2C 2py -0.054243 -1.144675 0.093181 -0.316195 0.111512 0.167160 2C 3pz 0.166940 0.205548 -0.110468 0.065193 -0.097553 -0.131610 2C 3px -0.068463 0.078005 0.227703 -0.034261 0.480977 0.187478 2C 3py 0.026493 -0.284745 0.090777 0.011695 0.159647 0.124050 2C 1dz2 0.108507 -0.186352 0.200067 -0.145934 0.256995 0.150768 2C 1dxz 0.071022 0.121615 -0.248928 0.165501 -0.343006 -0.126590 2C 1dyz 0.006706 0.105712 -0.095218 0.067093 -0.106886 -0.055083 2C 1dx2y2 0.253359 -0.331189 -0.154211 0.107405 -0.124710 0.109730 2C 1dxy 0.119085 -0.226171 0.082711 -0.076365 -0.006035 -0.000375 2C 2dz2 -0.190895 0.013827 -0.263394 0.072239 -0.164328 0.050998 2C 2dxz -0.105638 -0.299582 0.342345 -0.276115 0.237117 -0.032419 2C 2dyz 0.011731 -0.576074 0.213540 -0.221394 0.074797 0.010439 2C 2dx2y2 -0.077484 0.473477 0.282094 -0.086779 0.016976 -0.351677 2C 2dxy -0.032523 0.294136 -0.227160 0.138535 0.040519 0.161952 2C 1f0 -0.167839 0.038583 -0.033415 0.004822 -0.065329 -0.093359 2C 1f+1 -0.152696 0.052869 0.004126 -0.025590 0.070898 0.035286 2C 1f-1 0.020344 -0.119058 0.012728 -0.012947 -0.071484 -0.050601 2C 1f+2 -0.064572 0.059215 0.039987 -0.007129 -0.022984 -0.072512 2C 1f-2 -0.035734 -0.016734 -0.004438 -0.022585 0.137863 0.139368 2C 1f+3 0.009076 -0.061023 0.047323 -0.074466 0.041377 0.074147 2C 1f-3 -0.005031 0.029942 0.029630 -0.036314 -0.031889 -0.013497 3C 1s 0.001391 0.009482 0.005484 -0.000184 -0.001064 -0.001519 3C 2s 0.005216 0.026962 0.015275 -0.001287 -0.002720 -0.005749 3C 3s -0.363676 -0.004872 0.000912 -0.009840 -0.054425 0.127421 3C 4s 1.727874 -0.897937 -0.409248 0.235730 0.385949 -0.570642 3C 5s -0.703506 0.588797 0.215366 -0.093941 0.071240 -0.638846 3C 1pz -0.127117 -0.032329 -0.029798 -0.020437 -0.022359 0.025098 3C 1px -0.045930 0.011807 0.054673 0.067781 -0.020277 0.085371 3C 1py 0.043568 -0.010577 -0.000187 -0.002305 0.001787 -0.020212 3C 2pz 1.031303 -0.019904 0.125359 0.393266 0.268658 -0.293356 3C 2px 0.402990 -0.215002 -0.292663 -0.332034 0.015213 -0.751178 3C 2py -0.825409 0.211986 -0.110071 -0.292173 -0.099639 0.172786 3C 3pz 0.255288 -0.000016 0.045567 0.133338 0.218027 -0.300563 3C 3px 0.118535 0.143888 -0.061752 -0.313099 -0.327107 0.195943 3C 3py 0.222126 -0.102861 -0.002876 -0.025967 -0.054658 0.128452 3C 1dz2 -0.323006 -0.226551 0.043581 0.062902 -0.065576 0.158188 3C 1dxz -0.307971 -0.164212 -0.122399 -0.144189 -0.135972 0.088191 3C 1dyz -0.024072 -0.049564 0.071758 0.142572 0.137497 -0.093553 3C 1dx2y2 0.047059 -0.062660 0.025598 0.045226 0.076133 -0.074369 3C 1dxy 0.043390 0.044310 -0.269350 -0.364947 -0.319577 0.194850 3C 2dz2 0.280529 0.116350 -0.151724 -0.187038 0.086447 -0.370603 3C 2dxz 0.589204 0.109272 0.227537 0.352650 0.184689 -0.023744 3C 2dyz -0.339826 0.008136 -0.124338 -0.281185 -0.154974 0.074850 3C 2dx2y2 -0.263345 0.185606 0.004252 -0.105126 -0.088594 0.211633 3C 2dxy -0.228740 0.067663 0.293578 0.433475 0.216590 0.175118 3C 1f0 -0.104652 -0.026917 0.037524 0.017430 -0.006661 -0.017621 3C 1f+1 -0.055146 0.013290 -0.054068 -0.021869 0.029465 -0.044853 3C 1f-1 -0.053393 -0.123657 -0.030935 -0.030183 -0.088664 0.125909 3C 1f+2 -0.052924 0.026813 -0.042805 -0.060495 -0.047516 0.076791 3C 1f-2 -0.074872 -0.068165 -0.025648 -0.053587 0.043179 -0.101115 3C 1f+3 0.021150 -0.063577 -0.021563 -0.013873 -0.020715 0.032979 3C 1f-3 0.056353 0.172154 0.013282 -0.052680 -0.047301 0.111415 4C 1s 0.001742 -0.002418 0.000703 0.000173 -0.000220 -0.001524 4C 2s 0.005407 -0.006709 0.002172 0.001116 -0.001077 -0.004815 4C 3s 0.333523 -0.636684 -0.014924 -0.032198 0.032670 0.047279 4C 4s -1.515554 3.252811 0.061312 0.338629 -0.091372 -0.335513 4C 5s -1.394590 0.862318 -0.040820 0.627226 -0.301830 0.203477 4C 1pz 0.084451 0.087680 0.001780 0.014356 0.010644 -0.026156 4C 1px 0.019741 -0.001354 0.079422 -0.047053 -0.042507 -0.024969 4C 1py 0.050022 0.022282 0.031621 -0.020239 -0.007463 -0.023030 4C 2pz -0.925072 -0.719179 -0.207173 -0.191709 0.072636 0.568336 4C 2px 0.053075 -0.254896 0.276846 -0.139252 0.034012 -0.412575 4C 2py -0.662738 -0.309707 -0.030236 -0.112753 0.029972 0.086091 4C 3pz -0.123345 0.529739 -0.022238 0.494129 0.487813 0.322645 4C 3px 0.295892 -0.242307 0.355888 -0.154832 -1.162077 -0.939532 4C 3py 0.216473 0.716452 0.053421 0.260090 -0.178178 -0.219329 4C 1dz2 0.105495 -0.103887 -0.050584 -0.079933 0.008431 0.061974 4C 1dxz -0.005709 0.010675 0.083811 0.055134 -0.005450 0.036857 4C 1dyz -0.029574 -0.092631 0.125741 -0.007033 0.085526 0.007228 4C 1dx2y2 0.195875 -0.190505 0.139257 0.080405 0.139430 0.050423 4C 1dxy 0.091611 -0.128012 -0.226064 -0.063832 -0.266470 -0.115304 4C 2dz2 -0.024763 0.424891 -0.009479 0.219626 -0.057655 -0.154495 4C 2dxz 0.440891 -0.110062 0.100572 -0.011950 0.000311 -0.338492 4C 2dyz 0.134390 0.462849 -0.150974 0.176612 -0.077301 0.046334 4C 2dx2y2 -0.796806 0.603192 -0.220055 -0.119432 -0.142102 0.141881 4C 2dxy -0.197575 0.293266 0.448048 -0.118188 0.235129 -0.272036 4C 1f0 0.007249 -0.143442 0.033165 -0.016897 0.101218 -0.048577 4C 1f+1 0.129097 -0.248532 -0.028405 0.039163 -0.073776 0.025063 4C 1f-1 -0.079561 -0.041474 0.012041 -0.019025 -0.040125 0.009710 4C 1f+2 -0.103890 0.082192 0.018994 -0.041241 -0.083835 0.025014 4C 1f-2 -0.015701 0.050200 -0.081148 0.036376 -0.014906 0.023886 4C 1f+3 -0.024974 0.019510 -0.023015 -0.009341 -0.027153 -0.004129 4C 1f-3 0.146214 -0.086820 0.054092 -0.022264 -0.041418 -0.042529 5C 1s 0.003206 0.001353 0.001403 -0.000227 -0.000459 0.001818 5C 2s 0.009100 0.004568 0.004551 -0.000923 -0.001572 0.006390 5C 3s 0.669900 0.264192 0.027418 0.125144 0.045453 0.021617 5C 4s -3.390587 -1.207036 -0.185644 -0.756349 -0.223783 -0.097100 5C 5s -0.891678 -1.266954 -0.246489 -0.683513 0.050017 0.101682 5C 1pz -0.015162 0.055416 0.035057 0.039120 -0.019279 0.027512 5C 1px -0.030519 0.002332 -0.035129 -0.070019 0.029062 -0.014453 5C 1py 0.075586 -0.088766 -0.038442 -0.017645 0.028002 -0.043709 5C 2pz 0.194412 -0.613551 -0.119711 0.086284 0.123937 -0.174161 5C 2px 0.262002 -0.391012 -0.104305 -0.173114 -0.038297 -0.669696 5C 2py -0.672227 0.810539 0.143539 -0.199955 -0.282187 0.557599 5C 3pz -0.624446 0.302891 0.041569 -0.191223 -0.236182 0.166202 5C 3px -0.625123 -0.399253 -0.299287 -0.322779 0.834949 -1.344084 5C 3py 0.351549 -0.093194 -0.077208 0.328105 0.005119 0.289604 5C 1dz2 -0.208205 -0.187253 0.003313 -0.205280 -0.165296 0.122246 5C 1dxz -0.132266 -0.113902 -0.080472 0.260765 0.161365 -0.175190 5C 1dyz -0.152396 -0.013183 -0.035472 -0.017628 0.055484 -0.076691 5C 1dx2y2 -0.002167 -0.037588 -0.007910 -0.014194 0.009261 0.017786 5C 1dxy 0.004290 0.052540 -0.068016 0.122765 0.038682 -0.018169 5C 2dz2 0.727266 0.558151 0.120865 0.376957 0.261646 0.048084 5C 2dxz 0.330491 0.417083 0.032245 -0.449595 -0.216931 -0.009494 5C 2dyz 0.584783 -0.024295 0.061918 0.056945 -0.065188 0.021156 5C 2dx2y2 -0.032689 -0.400736 -0.088206 0.013469 0.092982 -0.478954 5C 2dxy 0.007111 -0.253668 -0.049452 0.094403 0.017344 0.019103 5C 1f0 0.071345 0.126803 0.058163 -0.039898 -0.018839 0.027666 5C 1f+1 0.053437 0.092448 0.005067 -0.031205 -0.024637 0.054576 5C 1f-1 0.061358 -0.031998 0.039811 0.057685 0.001161 0.006814 5C 1f+2 0.013413 0.019668 0.017235 0.011182 0.053513 -0.015499 5C 1f-2 -0.124887 -0.061095 -0.079010 -0.077470 0.035230 -0.078610 5C 1f+3 0.162086 0.046154 0.015918 0.033070 0.121170 0.019660 5C 1f-3 -0.263417 -0.090163 0.018581 0.038612 0.048474 0.007530 6C 1s -0.002905 -0.001419 0.001405 -0.000368 -0.000022 -0.001703 6C 2s -0.008214 -0.004740 0.004501 -0.001371 0.000150 -0.005895 6C 3s -0.684257 -0.254568 0.006427 0.116852 -0.058504 -0.018182 6C 4s 3.429638 1.156141 -0.103646 -0.693766 0.334579 0.083343 6C 5s 0.889866 1.249668 -0.097637 -0.715059 0.119903 -0.068386 6C 1pz -0.016540 0.055207 -0.027893 -0.042952 -0.014754 0.026857 6C 1px -0.031060 0.002078 0.038169 0.071281 0.022195 -0.014744 6C 1py 0.078405 -0.088308 0.029104 0.024598 0.025221 -0.040835 6C 2pz 0.192132 -0.601844 0.059829 -0.055032 0.117201 -0.143989 6C 2px 0.252263 -0.391435 0.069215 0.186793 -0.067681 -0.668393 6C 2py -0.664668 0.785719 -0.076079 0.135033 -0.277529 0.496042 6C 3pz -0.609604 0.314210 0.004401 0.133332 -0.320251 0.154255 6C 3px -0.603077 -0.367905 0.288297 0.381418 0.748256 -1.376780 6C 3py 0.341875 -0.133858 0.021777 -0.292402 0.142286 0.291163 6C 1dz2 0.219324 0.175380 0.020309 -0.185238 0.186615 -0.124096 6C 1dxz 0.125012 0.133457 -0.071042 0.247353 -0.182723 0.176417 6C 1dyz 0.141436 0.010155 -0.034502 -0.020849 -0.048574 0.075563 6C 1dx2y2 0.000695 0.037530 -0.004557 -0.011952 -0.010008 -0.012214 6C 1dxy -0.014949 -0.030658 -0.071360 0.122251 -0.049016 0.021555 6C 2dz2 -0.740911 -0.554079 0.073099 0.343090 -0.312007 -0.051580 6C 2dxz -0.330254 -0.423308 -0.010355 -0.431286 0.244497 0.026963 6C 2dyz -0.572367 0.035897 0.069779 0.049575 0.050079 -0.011152 6C 2dx2y2 0.036636 0.396340 -0.055404 -0.013933 -0.066418 0.457740 6C 2dxy 0.003402 0.236816 -0.024863 0.077576 -0.025902 -0.038518 6C 1f0 0.062119 0.130967 -0.046332 0.031701 -0.017345 0.030316 6C 1f+1 0.046117 0.092255 0.003836 0.027345 -0.019587 0.051680 6C 1f-1 0.059815 -0.029320 -0.039512 -0.055118 0.006955 0.008187 6C 1f+2 0.007888 0.026508 -0.014436 -0.009012 0.054007 -0.012379 6C 1f-2 -0.129425 -0.061982 0.075677 0.078087 0.024815 -0.072801 6C 1f+3 0.168580 0.045475 -0.013804 -0.019186 0.127375 0.013411 6C 1f-3 -0.262720 -0.087725 -0.025167 -0.039416 0.046547 0.006747 7C 1s -0.001504 0.002368 0.001328 -0.000069 0.000572 0.001585 7C 2s -0.004784 0.006647 0.004238 0.000295 0.002331 0.005174 7C 3s -0.340190 0.631700 0.025371 -0.046754 -0.034841 -0.055193 7C 4s 1.521481 -3.218890 -0.182350 0.420589 0.050963 0.356590 7C 5s 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0.000911 0.001865 -0.000204 -0.003658 32O 1f-2 -0.005199 -0.003983 0.002095 0.003119 -0.002699 0.002914 32O 1f+3 0.000449 -0.001780 0.000561 -0.001811 0.001230 0.003806 32O 1f-3 0.000623 -0.003083 0.006587 -0.001984 0.001252 -0.003873 33O 1s -0.002273 0.000583 -0.025159 0.012711 -0.006517 -0.013552 33O 2s -0.009578 0.001473 -0.089378 0.046214 -0.020229 -0.044916 33O 3s 0.159996 -0.072175 0.662115 -0.365933 0.137965 0.282475 33O 4s -0.806337 0.423429 -1.156579 0.727432 -0.327674 -0.292336 33O 5s -0.846275 0.893799 1.725065 -0.712206 0.716444 1.343760 33O 1pz -0.058589 -0.057498 -0.140989 0.131645 0.072903 -0.010875 33O 1px -0.086881 0.035164 0.143277 -0.048127 0.028281 0.128871 33O 1py 0.017134 0.035790 0.003564 -0.004982 0.181687 0.183620 33O 2pz -0.171166 0.287560 0.319902 -0.214118 -0.195322 0.159122 33O 2px 0.484544 -0.313424 -0.292244 0.037583 -0.055649 -0.350657 33O 2py -0.085230 -0.001143 -0.012696 0.048669 -0.322074 -0.349131 33O 3pz -0.686371 0.569516 0.206448 -0.121784 0.449635 0.489616 33O 3px 0.304210 -0.312150 -0.174820 0.372458 -0.188292 -0.195914 33O 3py -0.257254 0.223340 -0.201094 -0.062667 0.527119 0.282782 33O 1dz2 -0.006028 0.004603 0.004122 -0.011839 -0.001215 -0.005004 33O 1dxz 0.002164 -0.003350 -0.012584 -0.001057 0.003825 0.005402 33O 1dyz -0.002145 0.004641 0.011202 -0.006343 -0.005799 -0.005713 33O 1dx2y2 -0.002651 0.003255 -0.000883 -0.012364 -0.002674 0.004179 33O 1dxy 0.002754 0.002150 0.010001 0.000221 -0.003738 0.003872 33O 2dz2 -0.010626 -0.017685 0.040470 -0.079347 -0.055473 0.035832 33O 2dxz 0.052355 -0.059692 -0.115253 0.026035 -0.062237 -0.077954 33O 2dyz 0.048743 0.018203 0.047428 0.022893 -0.097196 -0.091183 33O 2dx2y2 -0.123102 0.090390 0.040875 -0.063484 0.082328 0.043846 33O 2dxy -0.001316 -0.002248 0.012902 -0.034269 0.011263 0.083731 33O 1f0 0.007320 -0.009626 0.007967 0.000776 -0.012065 -0.003725 33O 1f+1 0.011547 -0.005825 -0.016186 -0.020806 0.015862 0.005127 33O 1f-1 -0.015229 0.008171 -0.001562 -0.006331 0.020954 0.011871 33O 1f+2 -0.015186 0.012091 -0.003374 0.001064 -0.012713 -0.001620 33O 1f-2 0.009838 -0.011815 0.021529 0.002999 -0.022017 -0.007959 33O 1f+3 0.002231 0.006368 -0.004911 -0.002475 -0.003456 0.001384 33O 1f-3 0.010722 -0.013977 0.020784 0.005574 -0.010125 -0.004659 34O 1s -0.006369 0.005380 -0.011872 -0.024089 0.001829 0.015679 34O 2s -0.021338 0.017270 -0.042862 -0.085800 0.008321 0.051932 34O 3s 0.220135 -0.057845 0.330228 0.649431 -0.067114 -0.327351 34O 4s -0.708344 -0.272877 -0.630984 -1.223388 0.076667 0.385770 34O 5s -0.747996 -1.078516 0.755602 1.655140 -0.024309 -1.747668 34O 1pz -0.027191 -0.000184 0.053516 0.020216 0.106953 -0.246411 34O 1px 0.054865 0.051436 -0.085736 -0.187242 0.059879 0.102350 34O 1py -0.005320 0.068369 0.087101 0.061306 -0.073278 0.084544 34O 2pz 0.028777 0.011110 -0.118457 -0.045339 -0.181873 0.465402 34O 2px -0.440786 -0.402288 0.130031 0.336572 -0.140179 -0.382439 34O 2py 0.072903 -0.051946 -0.187286 -0.126425 0.188040 -0.092466 34O 3pz -0.098406 -0.205256 0.125554 -0.297537 0.410043 -0.307606 34O 3px -0.545282 -0.535228 0.265541 0.381997 0.102302 -0.648454 34O 3py 0.448561 0.493712 -0.006724 -0.050032 -0.193823 0.304344 34O 1dz2 0.004179 0.008980 -0.015230 -0.000106 0.003576 -0.001475 34O 1dxz -0.002148 -0.001612 0.000551 -0.005076 0.003528 0.006018 34O 1dyz 0.004883 -0.001087 -0.002167 -0.014991 0.006449 -0.002431 34O 1dx2y2 -0.000872 0.000756 -0.003191 0.007787 -0.001620 0.001376 34O 1dxy 0.005497 0.004180 -0.003030 -0.010582 -0.000887 -0.011042 34O 2dz2 0.049343 0.118528 -0.080459 -0.047151 0.008864 0.047070 34O 2dxz 0.010931 0.068495 -0.047193 -0.000878 -0.032552 0.148232 34O 2dyz 0.019279 -0.050307 0.024330 -0.050265 0.051952 -0.052844 34O 2dx2y2 -0.072067 -0.059121 0.002168 0.091053 0.057717 -0.089323 34O 2dxy -0.008555 0.012151 -0.060327 -0.055970 0.055509 -0.005069 34O 1f0 0.010748 0.017366 -0.010794 0.018000 -0.018678 0.018045 34O 1f+1 0.018006 0.006713 0.000006 0.010779 0.003148 -0.000112 34O 1f-1 -0.001992 -0.008440 0.002478 0.000099 -0.005101 0.002814 34O 1f+2 -0.001982 -0.002878 0.006671 -0.025325 0.010695 -0.008943 34O 1f-2 0.004705 0.005298 -0.006670 0.002332 -0.017852 0.020574 34O 1f+3 0.012030 0.012252 -0.001416 0.016037 -0.000528 0.007279 34O 1f-3 -0.007756 -0.010841 -0.011210 0.010832 -0.004017 0.001963 35O 1s -0.003781 0.012825 0.029289 -0.013025 0.005947 0.015021 35O 2s -0.012988 0.042450 0.103881 -0.046708 0.018514 0.051110 35O 3s 0.154188 -0.360397 -0.792198 0.347112 -0.129725 -0.367518 35O 4s -0.653952 0.954424 1.517792 -0.506251 0.305191 0.700549 35O 5s -0.533322 0.490454 -1.682690 0.483011 -0.488297 -1.238271 35O 1pz -0.012467 0.030571 0.056426 -0.093229 -0.076246 -0.058501 35O 1px 0.014152 -0.049272 0.194467 -0.141165 0.040629 0.124028 35O 1py 0.080339 -0.083048 0.075363 -0.029654 -0.144965 -0.103897 35O 2pz -0.048142 -0.023809 -0.123088 0.204054 0.207838 0.108013 35O 2px -0.302461 0.388178 -0.293537 0.279610 -0.013602 -0.237012 35O 2py -0.316306 0.333446 -0.087871 0.034563 0.263605 0.209666 35O 3pz -0.206531 0.229170 -0.002496 -0.013667 -0.376818 -0.274883 35O 3px -0.264405 0.277462 -0.291545 -0.131364 -0.075844 -0.466300 35O 3py -0.230193 0.028163 0.088964 0.198844 -0.612743 -0.369615 35O 1dz2 -0.003283 0.000226 0.006534 0.008765 -0.000485 -0.005077 35O 1dxz -0.003221 0.001719 -0.001264 0.005228 -0.003641 0.009508 35O 1dyz -0.002843 0.007463 -0.016099 0.000035 0.005616 0.006201 35O 1dx2y2 -0.004124 0.000083 -0.008294 0.007353 0.003289 -0.002109 35O 1dxy -0.007223 0.009073 -0.001760 0.010859 0.001247 0.003657 35O 2dz2 -0.041340 -0.013396 0.058405 0.017451 0.050818 0.003832 35O 2dxz -0.022445 -0.041673 -0.037309 0.063476 0.040193 -0.024441 35O 2dyz 0.010298 0.030561 -0.057318 -0.035593 0.090463 0.027559 35O 2dx2y2 -0.053750 -0.012043 -0.040696 0.055327 -0.071392 -0.123784 35O 2dxy -0.062084 0.050341 -0.069644 0.016472 -0.015416 0.015593 35O 1f0 0.000751 0.001080 0.010849 0.010030 -0.007332 -0.014891 35O 1f+1 0.016293 -0.008969 -0.007367 0.006557 -0.000323 0.003760 35O 1f-1 0.003960 0.002376 -0.013339 0.002099 -0.002887 0.001244 35O 1f+2 -0.006232 -0.000901 -0.007008 -0.003639 0.020060 0.016651 35O 1f-2 -0.011376 -0.001166 -0.007607 0.001001 -0.006188 0.003067 35O 1f+3 -0.011459 -0.000870 0.028712 0.011808 -0.036464 -0.013993 35O 1f-3 0.015256 -0.023098 -0.021172 -0.002799 0.002248 -0.001519 480 481 482 483 484 485 3.16612 3.17209 3.17403 3.17709 3.17919 3.18470 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000306 -0.001722 -0.002627 0.002249 -0.004919 -0.002361 0Cu 2s 0.000176 -0.000791 -0.000778 0.000728 -0.001191 -0.002805 0Cu 3s 0.004487 -0.024929 -0.037311 0.031992 -0.069306 -0.036952 0Cu 4s -0.005465 0.029439 0.039607 -0.038761 0.080009 0.070701 0Cu 5s -0.009227 0.046019 0.080973 0.096925 -0.088750 -0.681175 0Cu 6s -0.007553 -0.039698 -0.088271 0.082545 -0.077612 0.211667 0Cu 1pz -0.013367 0.036420 -0.009108 0.052398 0.000129 -0.004574 0Cu 1px -0.006766 0.010621 -0.012727 -0.002674 0.030390 0.009437 0Cu 1py 0.006589 0.008821 0.042319 0.018352 -0.042614 -0.002921 0Cu 2pz 0.050911 -0.141101 0.036577 -0.209732 -0.001743 0.018168 0Cu 2px 0.025968 -0.041118 0.049848 0.010940 -0.122261 -0.036579 0Cu 2py -0.025399 -0.034825 -0.164138 -0.074306 0.170881 0.012089 0Cu 3pz -0.079083 0.241975 -0.070314 0.398509 0.010081 -0.031895 0Cu 3px -0.041593 0.070444 -0.087927 -0.024208 0.238063 0.055243 0Cu 3py 0.042151 0.062666 0.281437 0.145909 -0.325260 -0.026895 0Cu 1dz2 0.001263 0.046838 0.003302 0.039754 -0.017661 0.006798 0Cu 1dxz 0.012113 -0.063750 0.001970 -0.047357 0.006410 0.012484 0Cu 1dyz 0.054995 0.003344 0.016399 -0.001232 -0.004462 -0.001257 0Cu 1dx2y2 0.015583 -0.032639 0.019403 -0.022152 -0.006327 -0.015865 0Cu 1dxy -0.000512 0.001000 -0.084594 -0.002921 0.061160 0.003499 0Cu 2dz2 0.001124 -0.052255 -0.003245 -0.047683 0.020420 -0.008387 0Cu 2dxz -0.015538 0.073152 0.000469 0.059704 -0.008925 -0.014862 0Cu 2dyz -0.049848 -0.000821 -0.021438 0.007481 0.006991 0.001673 0Cu 2dx2y2 -0.018309 0.035291 -0.025501 0.028831 0.011270 0.018911 0Cu 2dxy 0.005518 -0.002015 0.094560 0.005030 -0.076211 -0.003587 0Cu 3dz2 -0.022212 -0.044510 0.007414 -0.007134 0.021534 -0.020145 0Cu 3dxz -0.011804 0.069520 0.002457 -0.001071 0.022249 -0.028513 0Cu 3dyz -0.118259 -0.004609 -0.005595 -0.011860 0.029069 -0.010164 0Cu 3dx2y2 -0.016651 0.024922 -0.029218 -0.003077 -0.018529 0.039566 0Cu 3dxy -0.027749 0.001675 0.077986 0.020492 0.006831 0.008845 0Cu 4pz 0.271562 -0.990249 0.155929 -0.952539 0.093694 -0.002128 0Cu 4px 0.129101 -0.295921 0.287113 0.062221 -0.543211 0.135347 0Cu 4py -0.157441 -0.144528 -1.072977 -0.269735 0.739349 0.085295 0Cu 4dz2 -0.014456 -0.080998 -0.035661 -0.269696 0.096044 -0.191807 0Cu 4dxz -0.036625 0.117638 0.121796 0.052344 0.179374 -0.335145 0Cu 4dyz -0.035214 0.060584 -0.035512 -0.309311 -0.039971 0.004974 0Cu 4dx2y2 -0.024560 0.002348 -0.104363 0.052963 0.017719 0.488028 0Cu 4dxy 0.086162 -0.092275 0.145989 -0.095597 -0.057717 0.123192 0Cu 1f0 0.000917 -0.000760 -0.001413 -0.002415 -0.002380 0.000559 0Cu 1f+1 0.000064 -0.002561 -0.000303 0.001866 -0.001439 -0.001026 0Cu 1f-1 0.003729 -0.000893 -0.001654 0.004310 -0.004226 -0.001246 0Cu 1f+2 -0.001763 0.003074 0.001453 -0.003107 -0.002925 -0.000706 0Cu 1f-2 -0.004808 -0.000293 -0.000869 0.000460 -0.004994 -0.001255 0Cu 1f+3 0.002252 -0.000763 0.002199 0.004350 0.000050 -0.001207 0Cu 1f-3 0.001292 0.000719 -0.002855 0.000051 -0.002719 -0.001039 1Cu 1s 0.000194 -0.001548 -0.001382 -0.003362 0.004879 -0.002073 1Cu 2s 0.000273 -0.000688 -0.000493 -0.001109 0.001145 -0.002681 1Cu 3s 0.003120 -0.022375 -0.019792 -0.047897 0.068686 -0.032796 1Cu 4s -0.005411 0.025958 0.020076 0.055681 -0.079089 0.065750 1Cu 5s 0.005704 0.052560 0.097661 -0.041498 0.094873 -0.677530 1Cu 6s 0.000429 -0.023943 -0.057977 -0.121412 0.078842 0.224485 1Cu 1pz 0.015145 -0.046330 -0.008727 0.041960 -0.005032 0.004943 1Cu 1px 0.008463 -0.013134 0.013156 -0.000264 0.027529 -0.009201 1Cu 1py -0.006679 -0.006035 -0.047590 -0.000844 -0.040545 0.003545 1Cu 2pz -0.058062 0.180965 0.034867 -0.168917 0.018414 -0.019624 1Cu 2px -0.032769 0.051163 -0.051716 0.001410 -0.111021 0.035645 1Cu 2py 0.025732 0.024001 0.185923 0.000683 0.162713 -0.014641 1Cu 3pz 0.092899 -0.318790 -0.065610 0.326347 -0.025431 0.034470 1Cu 3px 0.054508 -0.089179 0.093249 -0.007014 0.217913 -0.053358 1Cu 3py -0.042617 -0.044137 -0.326766 0.014029 -0.310081 0.032057 1Cu 1dz2 -0.000557 0.050803 0.016244 -0.024741 0.022148 0.007088 1Cu 1dxz 0.012477 -0.069277 -0.011436 0.029472 -0.015000 0.012423 1Cu 1dyz 0.053511 0.001785 0.015792 0.006191 0.001716 -0.001102 1Cu 1dx2y2 0.017850 -0.038058 0.010888 0.019669 0.000233 -0.015211 1Cu 1dxy -0.001375 0.010654 -0.081795 -0.029786 -0.055096 0.003054 1Cu 2dz2 0.002725 -0.057341 -0.018567 0.030730 -0.025714 -0.008891 1Cu 2dxz -0.016475 0.080299 0.018001 -0.037523 0.018806 -0.015033 1Cu 2dyz -0.048881 0.002066 -0.018132 -0.013527 -0.004153 0.001093 1Cu 2dx2y2 -0.020524 0.042617 -0.014754 -0.027443 -0.004164 0.018246 1Cu 2dxy 0.006692 -0.013628 0.092229 0.031268 0.068851 -0.003287 1Cu 3dz2 -0.017491 -0.042287 0.002628 0.001428 -0.024001 -0.020179 1Cu 3dxz -0.008164 0.068905 -0.005264 0.016129 -0.014441 -0.028663 1Cu 3dyz -0.113401 -0.003297 -0.014283 0.013296 -0.021602 -0.007699 1Cu 3dx2y2 -0.022103 0.023660 -0.025379 -0.001957 0.022393 0.040936 1Cu 3dxy -0.029475 0.004512 0.080869 0.013060 -0.008284 0.010600 1Cu 4pz -0.305927 1.159463 0.161877 -0.688689 0.224660 -0.004439 1Cu 4px -0.156590 0.336942 -0.301567 0.023839 -0.475954 -0.144226 1Cu 4py 0.158479 0.079544 1.128831 0.189495 0.678822 -0.093346 1Cu 4dz2 0.011268 -0.110381 -0.138171 0.212376 -0.104256 -0.197375 1Cu 4dxz -0.024486 0.133725 0.107515 0.023712 -0.159651 -0.349487 1Cu 4dyz -0.003488 0.000246 -0.158595 0.263595 0.037393 0.009474 1Cu 4dx2y2 -0.047093 0.014211 -0.067338 -0.091887 -0.016988 0.505892 1Cu 4dxy 0.090895 -0.124388 0.105610 0.113066 0.033251 0.129952 1Cu 1f0 -0.000925 0.001440 0.001968 -0.001553 -0.002063 -0.000536 1Cu 1f+1 -0.000115 0.002207 -0.000460 0.002136 -0.001148 0.001080 1Cu 1f-1 -0.003630 0.000499 -0.000143 0.004482 -0.003939 0.001335 1Cu 1f+2 0.001446 -0.002093 -0.000152 -0.003654 -0.002987 0.000600 1Cu 1f-2 0.004598 0.000727 0.000571 0.000495 -0.004919 0.001270 1Cu 1f+3 -0.002216 -0.000116 -0.003510 0.003339 0.000114 0.001224 1Cu 1f-3 -0.001395 -0.000506 0.002649 0.000935 -0.002742 0.001045 2C 1s 0.021283 0.005551 -0.009825 -0.006091 0.001919 -0.001734 2C 2s 0.063516 0.016518 -0.029192 -0.018089 0.004269 -0.005968 2C 3s 0.111304 0.038761 -0.033222 -0.130974 0.324065 0.098380 2C 4s -2.369629 -0.722680 0.996780 1.063079 -1.925146 -0.406361 2C 5s -0.437800 0.189756 0.758367 -0.860354 -1.030865 -0.408872 2C 1pz 0.029973 0.008143 -0.010217 -0.053034 0.089450 -0.004460 2C 1px 0.014073 0.002345 -0.014730 -0.008259 -0.018001 -0.016789 2C 1py -0.025142 -0.016251 0.005545 0.043429 0.075030 0.087818 2C 2pz -0.625935 -0.279347 0.168582 0.557358 -1.032645 -0.081962 2C 2px -0.151334 -0.017960 0.043306 0.170505 0.190494 0.111312 2C 2py -0.238336 0.014609 0.190432 -0.320323 -0.980232 -0.684971 2C 3pz -0.512045 0.142533 0.415002 0.145776 -0.324287 0.045313 2C 3px -0.004247 -0.661314 -0.219147 0.010789 -0.006487 0.157276 2C 3py -0.053688 -0.072833 0.104144 -0.416345 -0.366913 -0.498554 2C 1dz2 0.235839 -0.122925 -0.180611 -0.283798 0.057715 -0.198142 2C 1dxz -0.022568 0.297494 0.191704 0.046951 0.015552 0.003898 2C 1dyz 0.069072 0.095461 -0.012626 0.104968 0.023180 0.106007 2C 1dx2y2 0.162735 0.264553 0.095280 -0.341318 -0.080272 -0.436252 2C 1dxy 0.124816 0.045243 -0.033239 -0.191439 -0.004143 -0.190144 2C 2dz2 -0.357546 0.036469 0.159920 0.399792 -0.358196 0.190262 2C 2dxz 0.052696 -0.245084 -0.112164 -0.139146 -0.108997 -0.093202 2C 2dyz -0.337257 -0.160869 0.110063 0.030307 -0.353945 -0.225714 2C 2dx2y2 -0.184909 -0.262729 -0.089663 0.490251 0.428280 0.636026 2C 2dxy -0.184582 -0.076926 0.079070 0.354943 0.037078 0.255373 2C 1f0 -0.123955 -0.041921 0.028569 0.107800 -0.138534 0.073867 2C 1f+1 -0.090189 -0.053590 0.019918 0.049632 -0.116872 0.025305 2C 1f-1 -0.147775 0.025547 0.081470 0.080782 -0.041194 0.002194 2C 1f+2 -0.005597 0.054024 0.004723 0.092077 -0.009215 0.078449 2C 1f-2 -0.022996 -0.119237 -0.052587 0.062550 -0.032397 0.028434 2C 1f+3 -0.011641 -0.019402 -0.004515 0.010604 -0.020812 -0.006953 2C 1f-3 -0.024018 0.066781 0.069375 -0.053908 0.002983 -0.031447 3C 1s -0.021319 -0.011809 -0.001042 -0.000921 -0.004164 -0.003051 3C 2s -0.063730 -0.034846 -0.003663 -0.001953 -0.012262 -0.009765 3C 3s -0.100722 -0.088258 0.057169 -0.238894 -0.132022 0.089472 3C 4s 2.316320 1.490459 -0.252665 1.276005 0.915177 -0.262649 3C 5s 0.308777 0.486920 0.026535 1.049604 -0.770005 -0.311552 3C 1pz 0.028026 0.012205 0.016196 -0.070104 0.049936 0.087743 3C 1px 0.008539 -0.024243 0.008814 -0.001479 -0.028013 0.017504 3C 1py 0.030281 0.019130 -0.008406 0.071200 0.049510 0.011730 3C 2pz 0.161996 0.184658 -0.135706 0.755166 -0.348218 -0.647470 3C 2px 0.150835 0.303627 -0.134981 0.091940 0.129581 -0.216671 3C 2py -0.599289 -0.382362 0.161949 -0.619180 -0.522495 0.029193 3C 3pz -0.018198 0.172143 -0.266610 0.253770 -0.365571 -0.461408 3C 3px 0.277892 -0.214206 0.605766 0.226684 -0.208894 -0.174859 3C 3py -0.420271 -0.368283 0.055330 -0.268567 -0.160056 -0.145082 3C 1dz2 0.223747 0.109218 -0.055080 0.045982 0.371418 0.401299 3C 1dxz 0.154576 0.005794 0.060175 -0.030214 0.316014 0.343118 3C 1dyz 0.056061 0.156139 -0.113903 -0.008746 0.013259 -0.007797 3C 1dx2y2 0.051865 0.092186 -0.087586 0.041903 0.077668 0.019962 3C 1dxy 0.212035 -0.178695 0.352158 0.059738 -0.074757 -0.036952 3C 2dz2 -0.330041 -0.163654 0.018117 -0.024493 -0.527539 -0.532234 3C 2dxz -0.120170 0.044109 -0.106125 0.292900 -0.438589 -0.515404 3C 2dyz -0.316148 -0.247411 0.129671 -0.202266 -0.135169 0.086056 3C 2dx2y2 -0.081894 -0.095859 0.149939 -0.279103 -0.016456 0.101869 3C 2dxy -0.290085 -0.041727 -0.266666 -0.082052 -0.104473 0.067181 3C 1f0 -0.055923 -0.036500 0.023884 -0.023033 -0.056997 -0.010346 3C 1f+1 -0.037527 0.018098 -0.012473 -0.029237 -0.055506 -0.032481 3C 1f-1 0.119358 -0.021396 0.049377 0.137471 0.106271 0.093001 3C 1f+2 -0.072776 -0.048159 0.018154 0.004831 -0.066937 -0.017744 3C 1f-2 -0.106727 0.010131 -0.118273 -0.007741 0.060696 0.049829 3C 1f+3 0.095477 0.082799 -0.042475 0.060280 0.029292 0.010995 3C 1f-3 -0.073372 -0.075981 0.078528 -0.105895 -0.071200 -0.035730 4C 1s -0.003901 -0.001138 -0.001030 0.003309 0.000495 0.002685 4C 2s -0.012510 -0.003416 -0.002602 0.009270 0.002617 0.006872 4C 3s -0.344668 -0.160391 0.038486 0.671201 -0.301487 0.131233 4C 4s 1.787874 0.837909 -0.080187 -3.044758 1.525221 -0.542780 4C 5s 1.082595 0.218585 -0.154424 -1.094917 1.110067 0.220474 4C 1pz 0.091550 0.002335 -0.044087 0.003413 0.100462 0.046441 4C 1px -0.019563 0.050961 0.021570 0.003117 0.020435 0.020572 4C 1py 0.059622 0.035668 -0.012474 -0.014941 0.019651 0.009931 4C 2pz -0.685240 -0.161716 0.383548 -0.504582 -1.343191 -0.781103 4C 2px 0.079538 0.270839 0.428788 -0.107471 0.142301 -0.255132 4C 2py -0.541349 -0.095552 0.386287 -0.087041 -0.656544 -0.292422 4C 3pz -0.179918 -0.179191 0.494506 -1.145268 -0.807264 -0.646958 4C 3px -0.247549 1.070473 0.766344 -0.058049 -0.181540 -0.288496 4C 3py -0.299219 0.266068 0.673006 -0.365305 -0.169134 0.168069 4C 1dz2 -0.017362 0.052061 0.062775 -0.123449 -0.016570 -0.139706 4C 1dxz 0.034790 0.001237 0.029474 -0.189181 -0.013637 -0.106705 4C 1dyz -0.073001 -0.119285 -0.049763 0.192248 -0.084471 0.098848 4C 1dx2y2 -0.051432 -0.095754 -0.034338 0.123739 -0.008651 -0.007358 4C 1dxy -0.130242 0.101115 0.038729 0.156638 -0.092626 0.029944 4C 2dz2 0.104285 -0.037445 -0.269933 0.343121 0.176225 0.425868 4C 2dxz 0.080373 0.059658 0.003136 0.614410 0.396626 0.337611 4C 2dyz 0.580314 0.319184 -0.051325 -0.692903 0.415763 -0.253685 4C 2dx2y2 0.070413 0.043436 0.131577 -0.458183 -0.160495 -0.068533 4C 2dxy 0.365193 0.095423 0.095021 -0.556603 0.407483 -0.181195 4C 1f0 -0.067155 -0.048279 -0.020382 0.020367 -0.063387 -0.036298 4C 1f+1 -0.098239 -0.009166 0.011490 0.178749 -0.120051 0.022908 4C 1f-1 -0.251428 -0.044168 0.144009 0.048972 -0.085236 -0.011765 4C 1f+2 0.093817 0.128037 0.043748 -0.164967 -0.055017 -0.090006 4C 1f-2 -0.052288 0.022295 0.035806 0.019172 -0.001407 -0.015339 4C 1f+3 -0.108071 0.117727 0.100616 -0.003443 -0.056701 -0.022071 4C 1f-3 -0.045380 0.067502 -0.005985 0.210537 0.059328 0.092404 5C 1s 0.003932 0.000020 -0.000842 0.000393 0.003261 0.002857 5C 2s 0.012774 0.000090 -0.002112 0.000325 0.008783 0.007401 5C 3s 0.356664 0.176009 -0.022352 0.215657 0.628581 0.123234 5C 4s -1.866976 -0.806832 0.218015 -0.940507 -2.847871 -0.498290 5C 5s -1.064463 -0.415681 -0.000098 -0.978654 -1.102412 0.301852 5C 1pz -0.045336 -0.041170 0.027412 0.004464 -0.016740 0.001776 5C 1px -0.071116 -0.002526 -0.049171 -0.010239 -0.000237 0.005257 5C 1py 0.067991 0.048976 -0.033593 0.065007 -0.009842 -0.042288 5C 2pz 0.485938 0.206247 -0.049772 0.531167 -0.147786 -0.212642 5C 2px 0.249682 0.804064 -0.238483 -0.027676 0.129262 -0.138475 5C 2py -0.546593 -0.437829 0.136709 -0.852704 0.579906 0.754766 5C 3pz 0.319579 0.085591 0.458236 0.224355 -0.383723 0.267239 5C 3px -0.321579 0.890370 -1.007172 -0.082162 -0.029079 0.103039 5C 3py -0.246097 -0.249272 -0.146267 -0.806314 1.128710 0.561376 5C 1dz2 -0.045068 -0.046416 0.074941 0.003627 -0.071746 0.077189 5C 1dxz -0.097173 0.020649 -0.129739 -0.041657 -0.030295 0.001191 5C 1dyz -0.125436 -0.036406 0.026016 -0.080145 -0.242352 -0.106268 5C 1dx2y2 0.023298 -0.033985 -0.051917 0.033237 0.236441 0.149835 5C 1dxy -0.015475 0.034078 -0.044135 -0.056587 0.049197 0.010238 5C 2dz2 0.168729 -0.039194 -0.037676 0.175601 0.183077 -0.162415 5C 2dxz 0.047905 0.066888 0.119294 -0.212096 0.315121 0.073714 5C 2dyz 0.635502 0.421726 -0.107577 0.197319 0.921851 0.347330 5C 2dx2y2 0.035248 0.436606 -0.053030 -0.077138 -0.610214 -0.464717 5C 2dxy 0.151470 -0.179420 -0.007433 0.307670 -0.203549 -0.101639 5C 1f0 -0.091949 -0.126895 0.088834 -0.044844 0.105738 0.047552 5C 1f+1 -0.062140 -0.021802 -0.082735 -0.066951 0.134462 0.079357 5C 1f-1 -0.011003 -0.018663 -0.025265 0.060845 -0.063756 -0.068940 5C 1f+2 -0.170540 -0.038935 -0.106996 0.002525 -0.027918 -0.004056 5C 1f-2 -0.194858 -0.046499 -0.065795 -0.009067 -0.133985 -0.062714 5C 1f+3 0.112303 0.104409 -0.081837 0.073730 0.155263 0.046710 5C 1f-3 -0.122530 0.003868 -0.025245 -0.102241 -0.125604 -0.003535 6C 1s 0.003809 0.000555 -0.000870 -0.000860 -0.003328 0.002989 6C 2s 0.012467 0.001403 -0.002575 -0.001684 -0.009077 0.007817 6C 3s 0.336314 0.284023 0.023500 -0.178255 -0.608203 0.127663 6C 4s -1.774155 -1.301006 0.023434 0.818082 2.751050 -0.520206 6C 5s -1.008428 -0.751207 -0.299036 0.806096 1.059568 0.301102 6C 1pz 0.045359 0.041555 -0.029175 0.000359 -0.013143 -0.001996 6C 1px 0.071064 0.002150 0.048822 0.006823 -0.000687 -0.005761 6C 1py -0.066284 -0.060201 0.008433 0.063569 -0.014829 0.045821 6C 2pz -0.474869 -0.283181 -0.147383 0.471551 -0.169545 0.231658 6C 2px -0.259011 -0.792735 0.265621 -0.081964 0.025299 0.185191 6C 2py 0.537871 0.521284 0.199349 -0.743683 0.634279 -0.806138 6C 3pz -0.346596 -0.079072 -0.508997 0.038533 -0.373362 -0.245741 6C 3px 0.373113 -0.875674 0.963771 0.106201 -0.170112 -0.096895 6C 3py 0.259649 0.290293 0.482524 -0.631310 1.145857 -0.615000 6C 1dz2 -0.041450 -0.054603 0.075551 0.011664 0.066579 0.074288 6C 1dxz -0.100332 0.013774 -0.131805 0.002232 0.038290 0.003346 6C 1dyz -0.118712 -0.079005 0.007622 0.080928 0.235705 -0.107455 6C 1dx2y2 0.013764 0.001991 -0.041348 -0.059170 -0.237263 0.156595 6C 1dxy -0.014747 0.029930 -0.066179 0.044208 -0.047135 0.012025 6C 2dz2 0.152597 0.019059 0.020951 -0.174437 -0.192548 -0.145627 6C 2dxz 0.056175 0.056401 0.011076 0.237957 -0.317645 0.066015 6C 2dyz 0.616413 0.554000 -0.089343 -0.160340 -0.870775 0.342626 6C 2dx2y2 0.064477 0.339141 -0.067111 0.143994 0.662417 -0.505389 6C 2dxy 0.134886 -0.139747 0.128577 -0.316242 0.191826 -0.093652 6C 1f0 0.091249 0.122890 -0.067316 -0.049128 0.120122 -0.048687 6C 1f+1 0.067064 0.014843 0.106188 -0.026683 0.132541 -0.088327 6C 1f-1 0.014112 0.011673 -0.003008 0.066476 -0.064539 0.071508 6C 1f+2 0.173976 0.037387 0.092145 0.043405 -0.032952 0.002589 6C 1f-2 0.192127 0.058935 0.053489 0.017657 -0.133503 0.064672 6C 1f+3 -0.104340 -0.137023 0.061764 0.080304 0.142871 -0.048885 6C 1f-3 0.118278 0.029504 0.054836 -0.087989 -0.130345 0.003520 7C 1s -0.004102 -0.000360 0.000324 -0.003489 -0.000349 0.002668 7C 2s -0.013143 -0.001024 0.001150 -0.009577 -0.002153 0.006850 7C 3s -0.370011 -0.058639 0.294944 -0.621800 0.284515 0.121811 7C 4s 1.909047 0.380410 -1.263072 2.874608 -1.440154 -0.519916 7C 5s 1.118348 0.125738 -0.607520 0.958374 -1.088580 0.237525 7C 1pz -0.090524 -0.019822 0.039231 0.018691 0.098318 -0.042830 7C 1px 0.022863 -0.051863 -0.021525 -0.011730 0.014351 -0.019964 7C 1py -0.058829 -0.037478 0.015441 -0.014689 0.016401 -0.007433 7C 2pz 0.669191 0.456216 -0.179601 -0.556337 -1.287633 0.709028 7C 2px -0.143689 -0.234689 -0.307805 -0.329568 0.152918 0.272911 7C 2py 0.511759 0.220319 -0.316687 -0.207235 -0.617911 0.264856 7C 3pz 0.125252 0.522037 -0.062202 -1.203869 -0.742342 0.611256 7C 3px 0.229899 -0.982897 -0.671102 -0.568695 -0.255567 0.301425 7C 3py 0.279885 -0.152756 -0.491567 -0.650137 -0.161345 -0.184303 7C 1dz2 -0.009327 0.020229 0.004329 0.146783 0.012325 -0.130351 7C 1dxz 0.033625 -0.035331 -0.039409 0.183577 0.010629 -0.101412 7C 1dyz -0.077316 -0.084957 0.029298 -0.214946 0.075950 0.093366 7C 1dx2y2 -0.054372 -0.066602 0.012470 -0.139036 0.000962 -0.013915 7C 1dxy -0.148317 0.114411 0.101057 -0.110982 0.106891 0.033155 7C 2dz2 0.057818 0.081400 -0.086750 -0.420237 -0.132997 0.403124 7C 2dxz 0.103095 0.232450 0.204841 -0.527394 -0.394555 0.293747 7C 2dyz 0.600343 0.231647 -0.313688 0.666376 -0.389913 -0.247595 7C 2dx2y2 0.099452 -0.081326 -0.050753 0.456265 0.137593 -0.037925 7C 2dxy 0.429147 0.019087 -0.157244 0.570859 -0.405687 -0.205433 7C 1f0 0.070240 0.050550 0.006420 0.035624 -0.059439 0.035060 7C 1f+1 0.101012 -0.014250 -0.078679 0.153652 -0.119422 -0.015750 7C 1f-1 0.255818 0.050425 -0.151980 -0.006198 -0.075566 0.006356 7C 1f+2 -0.100002 -0.083722 0.019879 -0.187941 -0.063755 0.088357 7C 1f-2 0.049169 -0.025001 -0.037534 -0.008484 -0.002022 0.015022 7C 1f+3 0.108287 -0.099686 -0.088470 -0.066974 -0.067446 0.019150 7C 1f-3 0.062619 -0.117722 -0.075592 0.180176 0.042537 -0.088473 8C 1s -0.021254 -0.012061 -0.000408 -0.001172 0.003580 -0.003157 8C 2s -0.063566 -0.035428 -0.001392 -0.004339 0.010586 -0.010138 8C 3s -0.090940 -0.147440 -0.028656 0.222041 0.116355 0.099084 8C 4s 2.265471 1.796351 0.128826 -1.019867 -0.770887 -0.307393 8C 5s 0.295715 0.626492 0.451606 -0.844957 0.829038 -0.363597 8C 1pz -0.030656 -0.003259 0.014909 -0.069249 0.050267 -0.089528 8C 1px -0.006515 0.027926 -0.008913 0.000265 -0.026524 -0.022141 8C 1py -0.026755 -0.037936 -0.016607 0.065560 0.045279 -0.009780 8C 2pz -0.142063 -0.290413 -0.165704 0.687013 -0.387016 0.680750 8C 2px -0.161618 -0.331558 0.103241 0.074729 0.100618 0.250006 8C 2py 0.570021 0.551663 0.042601 -0.562280 -0.458684 -0.047446 8C 3pz 0.030845 -0.189902 0.132125 0.280666 -0.395517 0.474367 8C 3px -0.307913 0.198654 -0.655089 0.037726 -0.146598 0.190826 8C 3py 0.406623 0.435633 0.023942 -0.204538 -0.120152 0.137685 8C 1dz2 0.213853 0.156978 -0.055347 -0.054580 -0.358773 0.414796 8C 1dxz 0.152756 0.029249 0.031167 0.038127 -0.312584 0.337695 8C 1dyz 0.051697 0.152152 -0.111084 -0.002401 0.008542 -0.007156 8C 1dx2y2 0.041822 0.111086 -0.075771 -0.054878 -0.062208 0.016655 8C 1dxy 0.230650 -0.180543 0.349380 0.029317 0.031799 -0.047234 8C 2dz2 -0.318046 -0.220535 0.044253 0.012720 0.510503 -0.554537 8C 2dxz -0.123902 0.058738 0.026715 -0.278202 0.447380 -0.517598 8C 2dyz -0.302707 -0.295322 0.061438 0.185428 0.102316 0.087176 8C 2dx2y2 -0.065746 -0.154154 0.038633 0.291542 -0.010240 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-0.000226 0.005486 0.000919 0.001560 -0.002295 34O 1dyz -0.001899 -0.000853 -0.000026 0.002585 0.007359 -0.001700 34O 1dx2y2 0.007753 -0.001107 -0.000048 -0.004115 -0.009661 0.004936 34O 1dxy 0.004838 0.004760 0.001406 0.002541 0.006581 -0.000994 34O 2dz2 -0.007906 0.047631 -0.023601 -0.049308 0.025068 0.006268 34O 2dxz -0.042026 0.070316 -0.046736 0.001980 0.089099 -0.049187 34O 2dyz 0.000859 -0.036455 0.008345 0.010656 0.047870 -0.024772 34O 2dx2y2 0.103224 -0.045187 0.067367 -0.024373 -0.088863 0.052483 34O 2dxy 0.040076 0.009830 -0.016245 0.015283 -0.046393 0.026536 34O 1f0 -0.003749 0.005876 -0.016851 -0.001115 0.005497 -0.002308 34O 1f+1 -0.010632 -0.008469 0.000061 0.010775 0.019208 -0.007518 34O 1f-1 0.000927 0.000172 -0.004698 0.005232 -0.008864 0.002660 34O 1f+2 0.002912 0.002996 0.007782 0.002462 0.003771 0.000298 34O 1f-2 -0.016467 0.007038 -0.022582 -0.001160 -0.004717 0.001348 34O 1f+3 0.008535 -0.000251 0.002989 0.003193 -0.005806 0.007373 34O 1f-3 -0.002898 0.003761 -0.016982 0.005158 -0.035203 0.019886 35O 1s -0.015324 0.025232 0.020541 0.006875 0.006805 0.000342 35O 2s -0.053627 0.088203 0.071563 0.025002 0.022833 0.001536 35O 3s 0.462268 -0.679365 -0.571099 -0.108094 -0.183713 -0.046496 35O 4s -1.202710 1.462123 1.300351 -0.267143 0.469612 0.270659 35O 5s 0.319142 -2.178377 -1.495276 -2.272369 -0.090672 0.726868 35O 1pz -0.068434 -0.027070 -0.032877 -0.105008 -0.033965 0.056177 35O 1px 0.038584 0.218375 0.066141 0.265003 -0.041992 -0.107108 35O 1py 0.018505 -0.015872 0.057466 0.021041 0.013994 0.073400 35O 2pz 0.108234 0.075062 0.099480 0.080792 0.040117 -0.046299 35O 2px -0.339888 -0.344387 0.016568 -0.934119 0.172793 0.397241 35O 2py -0.170838 0.066660 -0.060184 -0.238712 0.012753 -0.065911 35O 3pz -0.132091 0.317443 0.229163 -0.007593 0.248414 -0.193653 35O 3px 0.000120 -0.059550 -0.199875 -0.365265 0.194838 -0.004459 35O 3py -0.063802 0.045380 0.118156 -0.195734 0.089298 0.091534 35O 1dz2 0.007095 -0.000067 0.002196 0.005239 -0.004282 -0.003998 35O 1dxz 0.006176 0.003317 -0.003351 0.002491 -0.002228 -0.000858 35O 1dyz 0.001050 0.002290 -0.001188 -0.006873 0.004874 -0.000178 35O 1dx2y2 -0.006491 -0.001629 0.001226 -0.010730 0.001518 0.004116 35O 1dxy 0.003722 -0.006772 0.001570 -0.006398 0.001797 -0.000589 35O 2dz2 0.051858 0.058967 0.010741 0.065679 -0.036849 -0.044726 35O 2dxz 0.062337 0.060517 -0.003791 0.104402 0.004231 -0.058706 35O 2dyz 0.028192 0.011590 0.015124 0.004099 0.047374 -0.005246 35O 2dx2y2 0.001886 -0.088617 -0.063082 -0.174923 -0.031530 0.069250 35O 2dxy -0.009260 -0.015196 -0.013568 0.000810 -0.003156 -0.015563 35O 1f0 0.004414 -0.007972 -0.005290 0.015991 0.005763 -0.013514 35O 1f+1 -0.002843 -0.011249 -0.003375 0.006658 0.001927 0.001183 35O 1f-1 0.002749 -0.005087 -0.003866 -0.012552 0.005498 0.003815 35O 1f+2 -0.001576 0.017953 0.006235 -0.008337 -0.004976 0.008790 35O 1f-2 -0.003964 -0.001505 -0.000611 -0.023508 -0.012769 0.012547 35O 1f+3 0.015975 -0.019117 -0.008839 -0.002333 -0.011380 -0.001901 35O 1f-3 0.017357 0.001006 -0.011993 0.019643 -0.008186 -0.006429 486 487 488 489 490 491 3.21595 3.21882 3.23760 3.24501 3.25027 3.25854 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.001155 0.002437 0.009546 0.000780 0.000132 0.000614 0Cu 2s -0.000775 0.000328 0.000703 0.004071 -0.000109 -0.000601 0Cu 3s 0.014543 0.033910 0.132006 0.017663 0.001622 0.007375 0Cu 4s -0.002670 -0.036164 -0.120382 -0.045713 -0.000821 -0.003102 0Cu 5s -0.094499 -0.002634 -0.229574 -0.472479 0.010921 0.217181 0Cu 6s -0.083058 0.030487 0.000678 0.342457 0.015318 -0.104441 0Cu 1pz 0.010540 -0.015373 -0.007736 0.017901 -0.002437 -0.014345 0Cu 1px 0.008585 -0.010472 0.023942 -0.046065 0.003410 0.013447 0Cu 1py 0.012818 0.014435 -0.008069 0.008412 -0.003346 0.001489 0Cu 2pz -0.042208 0.061852 0.031126 -0.069804 0.006655 0.056833 0Cu 2px -0.034434 0.042056 -0.096536 0.182898 -0.014763 -0.053930 0Cu 2py -0.051597 -0.057680 0.032550 -0.031736 0.014542 -0.004299 0Cu 3pz 0.081132 -0.117792 -0.059427 0.116254 0.021441 -0.102540 0Cu 3px 0.065383 -0.080932 0.184330 -0.334279 0.040837 0.104962 0Cu 3py 0.097953 0.109440 -0.062305 0.041209 -0.039670 -0.011485 0Cu 1dz2 0.018994 -0.047800 0.019473 -0.011787 0.033053 -0.039005 0Cu 1dxz -0.026831 0.094399 0.025453 0.000650 -0.004130 0.007252 0Cu 1dyz 0.028710 0.020890 -0.003826 0.001887 -0.015399 -0.034795 0Cu 1dx2y2 0.025192 0.028603 -0.050510 0.026990 -0.002163 -0.016296 0Cu 1dxy -0.097982 -0.020359 0.013399 0.018680 0.037916 0.002834 0Cu 2dz2 -0.021206 0.056013 -0.016753 0.012250 -0.038375 0.044499 0Cu 2dxz 0.034709 -0.111407 -0.022784 -0.005367 0.001147 -0.007968 0Cu 2dyz -0.033980 -0.031645 0.007603 -0.000356 0.022016 0.027101 0Cu 2dx2y2 -0.034121 -0.038445 0.049411 -0.028213 0.002377 0.018723 0Cu 2dxy 0.115362 0.020339 -0.024339 -0.018584 -0.046310 -0.007243 0Cu 3dz2 -0.025464 0.003692 -0.085065 -0.036358 -0.036543 0.070665 0Cu 3dxz -0.013273 -0.021411 -0.108967 -0.035429 0.045780 0.002642 0Cu 3dyz 0.000838 0.023603 -0.033377 -0.047108 -0.036045 0.185670 0Cu 3dx2y2 0.046595 0.022649 0.158645 0.052647 0.001238 0.009118 0Cu 3dxy 0.030566 0.038517 0.076961 -0.009112 -0.027881 0.031532 0Cu 4pz -0.287477 0.149137 0.144558 -0.193233 -0.583821 0.223568 0Cu 4px -0.183399 0.180921 -0.343137 0.697358 -0.304066 -0.341345 0Cu 4py -0.109026 -0.366734 0.059736 0.126616 0.259694 0.365269 0Cu 4dz2 -0.097689 0.109822 -0.554797 -0.256451 -0.120111 0.333343 0Cu 4dxz -0.177246 -0.282069 -0.816850 -0.478916 0.041631 0.121614 0Cu 4dyz -0.134205 0.122281 -0.117517 -0.055864 -0.516404 0.516206 0Cu 4dx2y2 0.239404 0.054778 1.302062 0.525014 -0.112367 -0.187516 0Cu 4dxy 0.268087 0.034414 0.379014 0.124207 -0.286711 0.159376 0Cu 1f0 0.001248 0.002023 0.001883 -0.001261 -0.002819 -0.003909 0Cu 1f+1 -0.001082 0.001072 -0.002371 -0.002519 0.004379 0.002070 0Cu 1f-1 0.001728 -0.001821 -0.001558 -0.005617 0.004090 -0.005716 0Cu 1f+2 0.000053 0.002271 -0.003515 0.003405 -0.010841 -0.002497 0Cu 1f-2 0.000716 0.000154 -0.002847 -0.005299 -0.005720 -0.001105 0Cu 1f+3 -0.001049 -0.000437 -0.003852 0.002018 0.007435 0.002954 0Cu 1f-3 -0.001736 -0.000588 -0.002555 -0.004532 -0.001111 -0.004634 1Cu 1s -0.001271 -0.002378 -0.009224 0.002650 0.000406 -0.000053 1Cu 2s 0.000648 -0.000256 -0.000034 0.004275 -0.000129 -0.000595 1Cu 3s -0.016354 -0.032972 -0.126444 0.043619 0.005343 -0.001762 1Cu 4s 0.005626 0.034659 0.110855 -0.070971 -0.003428 0.004742 1Cu 5s 0.072539 -0.001441 0.084204 -0.491818 0.007229 0.223231 1Cu 6s 0.090799 -0.028230 0.079016 0.332360 0.018712 -0.109428 1Cu 1pz 0.010299 -0.016252 -0.011859 -0.015368 0.001548 0.013796 1Cu 1px 0.008433 -0.009698 0.032709 0.041250 -0.004236 -0.012342 1Cu 1py 0.013561 0.013100 -0.009585 -0.005717 0.002918 -0.001637 1Cu 2pz -0.041109 0.065205 0.047314 0.059651 -0.003080 -0.054612 1Cu 2px -0.033842 0.038959 -0.131390 -0.163522 0.018097 0.049476 1Cu 2py -0.054462 -0.052446 0.038263 0.020926 -0.012803 0.004887 1Cu 3pz 0.077367 -0.122220 -0.087910 -0.097244 -0.027841 0.098319 1Cu 3px 0.064503 -0.074865 0.248843 0.297368 -0.046981 -0.096609 1Cu 3py 0.101982 0.100331 -0.070029 -0.021457 0.036588 0.010368 1Cu 1dz2 -0.016741 0.047410 -0.016650 -0.010096 0.035080 -0.040140 1Cu 1dxz 0.026287 -0.094531 -0.023764 0.009134 -0.007661 0.006821 1Cu 1dyz -0.029810 -0.020207 0.004921 0.000410 -0.015566 -0.034399 1Cu 1dx2y2 -0.026844 -0.028092 0.053831 0.016230 -0.003624 -0.014050 1Cu 1dxy 0.098147 0.019011 -0.009114 0.023419 0.036803 0.003755 1Cu 2dz2 0.018603 -0.055592 0.013648 0.011419 -0.040555 0.044930 1Cu 2dxz -0.033953 0.111689 0.019998 -0.014335 0.006078 -0.008049 1Cu 2dyz 0.035304 0.030999 -0.007103 0.001471 0.023106 0.025515 1Cu 2dx2y2 0.035972 0.037944 -0.052911 -0.017269 0.004073 0.016693 1Cu 2dxy -0.115913 -0.018712 0.019956 -0.026664 -0.044409 -0.008242 1Cu 3dz2 0.023665 -0.002769 0.069808 -0.048877 -0.038841 0.076623 1Cu 3dxz 0.014207 0.019013 0.100599 -0.052620 0.038981 0.010402 1Cu 3dyz -0.000782 -0.024642 0.011871 -0.047216 -0.038000 0.186333 1Cu 3dx2y2 -0.045462 -0.023051 -0.144368 0.078139 0.006528 -0.001277 1Cu 3dxy -0.027527 -0.037413 -0.078638 0.010050 -0.028835 0.026262 1Cu 4pz -0.245135 0.129562 0.226093 0.156899 0.572522 -0.219938 1Cu 4px -0.188099 0.158284 -0.500764 -0.624541 0.309543 0.325295 1Cu 4py -0.089142 -0.344675 0.057196 -0.127259 -0.267843 -0.363518 1Cu 4dz2 0.080069 -0.111355 0.451362 -0.328003 -0.154486 0.366459 1Cu 4dxz 0.165382 0.280255 0.682365 -0.621381 0.008396 0.190833 1Cu 4dyz 0.113544 -0.103422 0.049024 -0.051270 -0.506908 0.490417 1Cu 4dx2y2 -0.219918 -0.043318 -1.134465 0.725700 -0.041998 -0.277461 1Cu 4dxy -0.280542 -0.023462 -0.366715 0.185377 -0.260366 0.116350 1Cu 1f0 0.001152 0.002039 0.001900 0.000830 0.002825 0.004050 1Cu 1f+1 -0.001305 0.001328 -0.001802 0.002825 -0.004225 -0.002224 1Cu 1f-1 0.001198 -0.001471 -0.000888 0.005835 -0.004110 0.005699 1Cu 1f+2 0.000563 0.001801 -0.003869 -0.002794 0.010845 0.002407 1Cu 1f-2 0.000494 0.000186 -0.001692 0.005678 0.005787 0.000899 1Cu 1f+3 -0.001042 -0.000313 -0.004114 -0.001310 -0.007258 -0.003183 1Cu 1f-3 -0.001948 -0.000456 -0.001806 0.004894 0.001035 0.004546 2C 1s -0.023152 0.020523 0.003873 0.008683 -0.002269 0.003816 2C 2s -0.069132 0.060438 0.011901 0.026225 -0.006205 0.010327 2C 3s -0.223313 0.319364 0.018100 0.170080 -0.170193 0.294341 2C 4s 3.534940 -3.914892 -0.460516 -1.600547 1.279414 -2.474357 2C 5s 0.252428 -0.827416 0.066347 -1.035606 1.329198 -2.664758 2C 1pz -0.030531 0.046260 -0.058748 0.022087 -0.012393 0.058680 2C 1px 0.012650 0.045353 0.170358 0.098550 -0.110357 0.039072 2C 1py 0.016148 0.019150 0.033232 0.038123 -0.036228 0.023330 2C 2pz 1.325557 -1.494234 0.171569 -0.377260 0.271793 -1.118140 2C 2px 0.167883 -0.439903 -1.026427 -0.871648 0.906238 -0.331581 2C 2py 0.753582 -1.352418 -0.248371 -0.546985 0.710115 -1.039494 2C 3pz 0.552420 -0.600768 0.097895 -0.442647 0.406389 -0.794215 2C 3px 0.042678 -0.178308 -0.476955 -0.197163 0.076144 -0.094928 2C 3py 0.138390 -0.287904 -0.102759 -0.207466 0.263494 -0.540406 2C 1dz2 -0.102782 0.102235 -0.118128 0.057892 -0.012741 -0.020961 2C 1dxz 0.040513 0.028440 0.195765 0.060071 -0.006328 -0.062337 2C 1dyz -0.162340 0.184848 0.130179 0.107953 -0.069373 0.106621 2C 1dx2y2 0.081164 0.028338 0.181773 0.091692 -0.052836 -0.074437 2C 1dxy -0.061980 0.047805 -0.116231 -0.008841 0.023509 -0.002177 2C 2dz2 0.490410 -0.480774 0.392707 0.019192 -0.088455 -0.275596 2C 2dxz 0.003964 -0.362944 -0.690976 -0.399002 0.503782 -0.275290 2C 2dyz 0.678780 -0.819812 -0.277229 -0.448814 0.305931 -0.441574 2C 2dx2y2 -0.125812 0.202143 -0.342767 -0.196397 0.035001 0.281805 2C 2dxy 0.200376 -0.134897 -0.072225 -0.105892 0.078688 -0.020774 2C 1f0 0.018980 -0.103704 0.044226 -0.024260 0.004660 -0.015733 2C 1f+1 0.065472 -0.195840 -0.082938 -0.095789 0.134800 -0.118400 2C 1f-1 0.250860 -0.209599 0.007321 -0.055841 -0.011705 -0.044269 2C 1f+2 -0.180005 0.154941 0.054151 0.121387 -0.116950 0.147158 2C 1f-2 0.018180 -0.040452 -0.114803 -0.066771 0.049663 -0.006309 2C 1f+3 0.063342 -0.041532 0.017774 0.102071 -0.124306 0.015694 2C 1f-3 0.048415 -0.028805 0.101591 0.142813 -0.143623 -0.024521 3C 1s 0.019280 0.023059 -0.007311 0.011622 0.003663 -0.005161 3C 2s 0.056531 0.068871 -0.022063 0.034398 0.010388 -0.014076 3C 3s 0.331723 0.247948 0.012788 0.327904 0.114279 -0.492069 3C 4s -3.871356 -3.627413 0.706092 -2.999105 -1.112649 3.702214 3C 5s -0.914136 -0.248871 -0.211193 -1.912072 -1.256482 3.239312 3C 1pz 0.010698 -0.012554 -0.030783 0.057238 0.043867 -0.022248 3C 1px 0.042672 0.016707 0.157009 -0.068514 -0.113631 -0.108473 3C 1py -0.056030 -0.031817 0.008808 -0.098623 -0.046617 0.110427 3C 2pz -1.194176 -0.645309 0.346756 -1.129414 -0.760309 1.117476 3C 2px -0.897550 -0.594992 -0.789354 0.115402 0.829048 1.489573 3C 2py 1.478913 1.326572 -0.352977 1.416802 0.545292 -1.710957 3C 3pz -0.241747 -0.107717 0.111045 -0.376591 -0.242889 0.587754 3C 3px -0.340150 -0.170122 -0.469305 -0.138253 -0.151204 0.423847 3C 3py 0.581384 0.536080 -0.154291 0.803509 0.375837 -1.012784 3C 1dz2 -0.015164 -0.015103 0.146772 -0.117988 -0.058975 -0.054817 3C 1dxz 0.009009 0.028059 -0.106991 0.044461 0.061241 -0.003512 3C 1dyz -0.129357 -0.161219 0.116412 -0.131235 -0.048706 0.116711 3C 1dx2y2 -0.048146 -0.056948 0.024631 -0.034068 0.026634 0.006975 3C 1dxy -0.192442 -0.126319 -0.253196 -0.008778 0.010791 0.115110 3C 2dz2 0.076868 0.211111 -0.158689 0.172367 0.030878 0.007717 3C 2dxz -0.322159 -0.097126 0.045682 -0.191849 -0.150645 0.302726 3C 2dyz 0.611649 0.653740 -0.372079 0.708266 0.319216 -0.475480 3C 2dx2y2 0.494527 0.310116 -0.278428 0.513823 0.327366 -0.490618 3C 2dxy 0.636777 0.476005 0.668614 -0.068837 -0.452122 -0.823163 3C 1f0 0.075731 0.131301 -0.091788 0.167105 0.196638 0.104953 3C 1f+1 0.001558 0.006055 0.041152 -0.081389 -0.151309 -0.046342 3C 1f-1 -0.014355 0.089102 -0.061202 0.027074 0.039462 0.006725 3C 1f+2 0.083054 0.139354 -0.061662 0.035689 -0.092240 -0.112487 3C 1f-2 0.205142 0.194480 0.047004 0.022135 -0.115668 -0.248157 3C 1f+3 -0.187155 -0.144277 0.003016 -0.122920 -0.059506 0.114558 3C 1f-3 0.164221 0.077801 -0.099512 0.168366 0.133772 -0.102903 4C 1s 0.004565 -0.001356 -0.001774 -0.001826 -0.003801 0.010419 4C 2s 0.014378 -0.004331 -0.005508 -0.005866 -0.011827 0.032388 4C 3s 0.359416 -0.187234 -0.090945 -0.200555 0.078029 -0.151043 4C 4s -2.292225 1.312049 0.467311 0.748238 -0.279708 0.703309 4C 5s -1.223733 0.636275 0.515954 1.206828 0.659710 -1.283346 4C 1pz -0.113994 0.159864 0.005454 0.024345 -0.020328 0.045678 4C 1px -0.006920 0.036089 0.000096 0.060967 -0.057271 0.026385 4C 1py -0.109028 0.086621 0.013635 0.037334 -0.028741 0.036552 4C 2pz 1.623299 -2.285321 0.418491 -0.371656 0.319821 -1.449827 4C 2px 0.079059 -0.751441 -1.531205 -1.347307 1.645899 -0.742020 4C 2py 1.057774 -1.607742 -0.400754 -0.796067 0.843048 -1.087570 4C 3pz 0.220592 -0.895754 -0.078152 -0.474128 1.629989 -3.408395 4C 3px 0.241523 -0.120427 0.835881 -0.088600 0.381708 -0.692633 4C 3py 0.411785 -0.686492 0.303349 -0.423131 1.128928 -2.265888 4C 1dz2 0.133886 -0.191842 -0.122478 -0.131510 0.160265 -0.110609 4C 1dxz 0.083547 -0.062272 0.221206 0.114278 -0.139230 -0.088597 4C 1dyz 0.128602 -0.118448 -0.061567 -0.054539 0.005500 -0.031765 4C 1dx2y2 0.018602 0.079081 -0.038899 -0.036342 -0.093473 0.225470 4C 1dxy 0.076170 0.019493 0.168445 0.033232 -0.119534 0.108821 4C 2dz2 -0.623049 1.114532 0.964235 0.832913 -1.147326 1.002078 4C 2dxz -0.527570 0.366532 -1.591692 -0.992154 1.043128 0.439075 4C 2dyz -0.887700 0.921031 0.290952 0.443345 -0.292588 0.489624 4C 2dx2y2 0.194664 -0.650248 0.077772 0.097565 0.377787 -1.059728 4C 2dxy -0.359292 -0.290161 -1.289631 -0.822365 1.302216 -0.625271 4C 1f0 0.023363 -0.054120 -0.052700 -0.106089 0.066941 0.070808 4C 1f+1 0.030963 0.033838 -0.032574 -0.034243 -0.067543 0.173774 4C 1f-1 0.313481 -0.300150 0.002895 -0.063278 -0.036287 -0.091708 4C 1f+2 -0.138089 0.065358 0.160058 0.232581 -0.120910 -0.067735 4C 1f-2 0.080408 -0.087893 -0.040334 -0.093347 0.102239 -0.064554 4C 1f+3 0.109505 -0.105669 0.115948 0.063950 -0.047613 -0.040751 4C 1f-3 0.000300 0.167305 0.115654 0.144574 -0.254257 0.232451 5C 1s -0.000487 -0.004879 0.002401 0.001628 0.003716 -0.009836 5C 2s -0.001721 -0.015305 0.007503 0.005035 0.011308 -0.030955 5C 3s -0.165217 -0.407140 0.059896 -0.328396 -0.027889 0.281816 5C 4s 1.242093 2.482694 -0.458216 1.462134 0.048942 -1.368145 5C 5s 0.608717 1.350149 -0.422111 1.289352 -0.739640 0.677529 5C 1pz 0.070350 0.100303 -0.012975 0.043276 0.038090 -0.032811 5C 1px 0.068647 0.061550 -0.020015 0.009219 -0.060279 -0.084722 5C 1py -0.162054 -0.102930 0.018353 -0.088709 -0.046455 0.089148 5C 2pz -1.288167 -0.941096 0.538709 -1.310250 -1.018709 0.982613 5C 2px -1.246751 -0.820834 -1.190625 0.443743 1.657880 2.088459 5C 2py 2.363177 1.498246 -0.431650 1.843076 1.025178 -2.171591 5C 3pz -0.720205 -0.344588 -0.389792 -0.909966 -0.982814 2.173763 5C 3px -0.153824 -0.065696 0.832572 -0.726297 -0.559511 1.578957 5C 3py 1.013638 0.235243 0.432949 1.390567 1.676367 -3.624396 5C 1dz2 -0.001499 0.101706 -0.115562 0.095822 0.000921 0.114996 5C 1dxz -0.006121 0.008813 0.153502 -0.063607 -0.090271 0.096782 5C 1dyz 0.087978 0.149737 0.035280 0.017595 -0.101917 -0.074962 5C 1dx2y2 0.230009 0.115884 0.131914 0.021989 -0.040338 -0.291715 5C 1dxy 0.093247 0.061890 -0.177474 0.240959 0.255910 -0.014495 5C 2dz2 0.103102 -0.250618 0.657953 -0.573840 -0.595936 -0.729103 5C 2dxz 0.378270 0.114816 -0.960506 0.997847 1.318036 -0.236090 5C 2dyz -0.733405 -0.923171 -0.382063 -0.059417 0.754217 0.915982 5C 2dx2y2 -1.382268 -0.721515 -0.749255 -0.045774 0.563002 2.141077 5C 2dxy -0.442590 -0.394260 1.386671 -1.541540 -1.779506 -0.098296 5C 1f0 0.248303 0.180063 -0.121640 0.256658 0.225774 -0.124184 5C 1f+1 0.204483 0.047921 0.079331 0.021904 -0.015718 -0.270627 5C 1f-1 0.002733 0.073476 -0.043899 0.057499 0.080771 0.038742 5C 1f+2 0.182370 0.199353 0.011873 0.061840 -0.058575 -0.146715 5C 1f-2 0.096068 0.200657 0.048647 -0.057908 -0.258130 -0.103915 5C 1f+3 -0.036753 -0.132967 0.131351 -0.172227 -0.154815 -0.184785 5C 1f-3 0.002356 0.071703 0.004713 0.012762 -0.038015 0.130281 6C 1s 0.000563 0.004780 -0.001423 0.001938 0.003948 -0.009888 6C 2s 0.001930 0.015032 -0.004449 0.005986 0.012099 -0.031120 6C 3s 0.167625 0.403100 -0.137369 -0.317546 -0.029587 0.279047 6C 4s -1.246362 -2.462366 0.813397 1.353677 0.044733 -1.356595 6C 5s -0.633444 -1.313954 0.583020 1.144246 -0.748299 0.689663 6C 1pz 0.069234 0.100386 -0.025923 -0.040532 -0.036551 0.032625 6C 1px 0.067132 0.060907 -0.025168 -0.003446 0.061755 0.085306 6C 1py -0.159240 -0.102758 0.045633 0.080560 0.047521 -0.089034 6C 2pz -1.277876 -0.948690 0.883757 1.173932 0.991332 -0.944341 6C 2px -1.204559 -0.790902 -1.170189 -0.222583 -1.594871 -2.224376 6C 2py 2.329746 1.501355 -0.969994 -1.699387 -1.021101 2.145559 6C 3pz -0.706914 -0.362537 -0.060958 0.934018 1.018600 -2.191392 6C 3px -0.140232 -0.057759 1.046109 0.554610 0.525724 -1.521688 6C 3py 0.973415 0.268076 -0.091869 -1.400190 -1.698074 3.640629 6C 1dz2 -0.001087 -0.100928 0.126407 0.077040 -0.004112 0.122604 6C 1dxz 0.007286 -0.006605 -0.170516 -0.033343 -0.082962 0.087072 6C 1dyz -0.086633 -0.146766 -0.029904 0.025240 -0.099500 -0.082580 6C 1dx2y2 -0.223589 -0.115559 -0.106695 0.041577 -0.034070 -0.305856 6C 1dxy -0.097176 -0.064040 0.226363 0.197591 0.244112 0.004830 6C 2dz2 -0.087402 0.257739 -0.729191 -0.448559 -0.558356 -0.787238 6C 2dxz -0.385313 -0.133373 1.183658 0.773831 1.272460 -0.148818 6C 2dyz 0.719034 0.904086 0.332737 -0.127389 0.733888 0.973773 6C 2dx2y2 1.343828 0.711715 0.618968 -0.139833 0.523296 2.235785 6C 2dxy 0.468169 0.414140 -1.694308 -1.226344 -1.708112 -0.221711 6C 1f0 0.249154 0.182836 -0.184542 -0.227311 -0.218631 0.118280 6C 1f+1 0.198570 0.047915 0.058065 -0.028615 0.015435 0.280303 6C 1f-1 0.005537 0.073465 -0.051717 -0.048886 -0.076242 -0.042138 6C 1f+2 0.179486 0.197781 -0.007816 -0.061729 0.057786 0.147199 6C 1f-2 0.093896 0.197840 0.060237 0.043864 0.260017 0.113557 6C 1f+3 -0.041338 -0.131508 0.155557 0.149048 0.146531 0.195250 6C 1f-3 0.003003 0.070887 0.009594 -0.017412 0.040816 -0.127092 7C 1s -0.004568 0.001383 0.000840 -0.002278 -0.003614 0.010530 7C 2s -0.014375 0.004418 0.002588 -0.007361 -0.011195 0.032724 7C 3s -0.350585 0.186293 0.067887 -0.220974 0.073510 -0.156799 7C 4s 2.262050 -1.310666 -0.378488 0.894666 -0.317744 0.732285 7C 5s 1.226615 -0.650532 -0.213611 1.369993 0.560775 -1.278527 7C 1pz -0.115499 0.161000 0.003827 -0.031730 0.027779 -0.048793 7C 1px -0.000950 0.029743 -0.009962 -0.057897 0.056880 -0.024119 7C 1py -0.107001 0.084474 0.009904 -0.043646 0.032313 -0.037609 7C 2pz 1.666752 -2.305486 0.414008 0.377332 -0.406449 1.503625 7C 2px -0.059821 -0.624780 -1.339357 1.589843 -1.609054 0.674017 7C 2py 1.018969 -1.565993 -0.330493 0.911082 -0.882639 1.094023 7C 3pz 0.166936 -0.859601 -0.284847 0.543383 -1.653670 3.417610 7C 3px 0.217118 -0.105461 0.773969 -0.057615 -0.413044 0.739307 7C 3py 0.356582 -0.654552 0.169690 0.381844 -1.145325 2.291327 7C 1dz2 -0.124051 0.185643 0.106993 -0.158150 0.169711 -0.112902 7C 1dxz -0.101120 0.072609 -0.200935 0.148064 -0.133462 -0.091108 7C 1dyz -0.127201 0.114224 0.054499 -0.074460 0.009273 -0.028677 7C 1dx2y2 -0.020579 -0.080422 0.014729 -0.036010 -0.103149 0.230493 7C 1dxy -0.084077 -0.005824 -0.165221 0.059323 -0.113045 0.101812 7C 2dz2 0.547056 -1.046242 -0.899670 1.056640 -1.197891 0.980297 7C 2dxz 0.644453 -0.468114 1.390395 -1.206388 0.951889 0.502919 7C 2dyz 0.863392 -0.907371 -0.257008 0.552337 -0.343509 0.489744 7C 2dx2y2 -0.193921 0.640601 0.016938 0.067421 0.429043 -1.068882 7C 2dxy 0.463585 0.197427 1.178757 -1.031104 1.275930 -0.571637 7C 1f0 0.017885 -0.051370 -0.031736 0.117536 -0.069056 -0.073536 7C 1f+1 0.030296 0.033281 -0.016863 0.038132 0.070267 -0.173736 7C 1f-1 0.313537 -0.304871 0.000051 0.081903 0.022614 0.097906 7C 1f+2 -0.120224 0.051163 0.119539 -0.261621 0.117347 0.075511 7C 1f-2 0.072189 -0.083441 -0.030109 0.099273 -0.102892 0.065405 7C 1f+3 0.117108 -0.119864 0.094437 -0.068401 0.028448 0.055257 7C 1f-3 0.017873 0.149079 0.109391 -0.171483 0.261042 -0.225337 8C 1s -0.019260 -0.023037 0.009787 0.009885 0.003043 -0.004979 8C 2s -0.056511 -0.068797 0.029251 0.029206 0.008469 -0.013523 8C 3s -0.324935 -0.246436 0.089435 0.325041 0.120885 -0.493177 8C 4s 3.828922 3.619271 -1.543856 -2.773666 -1.084760 3.693035 8C 5s 0.894819 0.257595 -0.355338 -1.857964 -1.293150 3.237596 8C 1pz 0.009759 -0.011958 -0.045164 -0.050589 -0.043586 0.018476 8C 1px 0.039989 0.015195 0.163511 0.037436 0.104504 0.122627 8C 1py -0.055023 -0.031285 0.037770 0.097311 0.048762 -0.107869 8C 2pz -1.181463 -0.651055 0.655790 1.013625 0.756012 -1.100899 8C 2px -0.865276 -0.579041 -0.725320 0.022360 -0.782668 -1.570499 8C 2py 1.464213 1.319662 -0.748937 -1.311802 -0.540681 1.691897 8C 3pz -0.231269 -0.109447 0.222163 0.341829 0.236523 -0.582685 8C 3px -0.333881 -0.181247 -0.403247 0.207870 0.170291 -0.449675 8C 3py 0.576524 0.534034 -0.370628 -0.745724 -0.374881 1.004169 8C 1dz2 0.020528 0.012807 -0.163635 -0.094402 -0.054427 -0.064583 8C 1dxz -0.006350 -0.031075 0.121967 0.024445 0.055162 0.005995 8C 1dyz 0.131296 0.160931 -0.144346 -0.110597 -0.041580 0.113807 8C 1dx2y2 0.046574 0.054496 -0.037046 -0.033806 0.025420 0.006303 8C 1dxy 0.186027 0.128239 0.239626 -0.047274 0.003714 0.127638 8C 2dz2 -0.082458 -0.210577 0.186405 0.150043 0.021284 0.015087 8C 2dxz 0.310641 0.105209 -0.118862 -0.173601 -0.155510 0.300494 8C 2dyz -0.611555 -0.652527 0.538212 0.626818 0.295929 -0.454632 8C 2dx2y2 -0.488843 -0.307989 0.421087 0.443193 0.324193 -0.467414 8C 2dxy -0.619877 -0.467199 -0.629079 0.048114 -0.418018 -0.884633 8C 1f0 0.077711 0.132153 -0.121235 -0.147387 -0.188553 -0.112358 8C 1f+1 0.000807 0.004438 0.058880 0.072402 0.157109 0.056852 8C 1f-1 -0.012475 0.089763 -0.063167 -0.015043 -0.033323 -0.008628 8C 1f+2 0.082185 0.137636 -0.071516 -0.025337 0.093074 0.108807 8C 1f-2 0.201405 0.194058 0.031920 -0.024940 0.118358 0.256473 8C 1f+3 -0.186746 -0.143250 0.037505 0.120488 0.061912 -0.117572 8C 1f-3 0.163576 0.077749 -0.140586 -0.143929 -0.127310 0.098168 9C 1s 0.022441 -0.020544 -0.003727 0.011001 -0.003630 0.004173 9C 2s 0.066973 -0.060486 -0.011405 0.033227 -0.010287 0.011334 9C 3s 0.223575 -0.314449 0.003244 0.170890 -0.166766 0.300189 9C 4s -3.471141 3.884615 0.391037 -1.863311 1.437764 -2.534272 9C 5s -0.197577 0.792862 -0.007130 -1.049062 1.356035 -2.681724 9C 1pz -0.033477 0.047102 -0.063105 -0.005380 0.007485 -0.062727 9C 1px 0.020631 0.037534 0.152660 -0.125859 0.103463 -0.032264 9C 1py 0.015191 0.018065 0.024224 -0.040921 0.032108 -0.022595 9C 2pz 1.347681 -1.502825 0.187891 0.390843 -0.322575 1.157820 9C 2px 0.089148 -0.358577 -0.888063 1.048371 -0.871414 0.269967 9C 2py 0.736205 -1.324893 -0.208914 0.643206 -0.763349 1.038630 9C 3pz 0.524233 -0.591741 0.095637 0.449214 -0.440884 0.819967 9C 3px 0.042545 -0.166834 -0.441123 0.291205 -0.058063 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-0.018006 -0.033420 -0.005436 32O 2dx2y2 0.003455 -0.004003 0.010300 -0.042551 -0.006472 0.013715 32O 2dxy -0.015050 0.000846 -0.050468 0.089470 -0.013660 -0.027554 32O 1f0 -0.001774 0.002283 -0.006063 -0.003967 0.002272 0.003004 32O 1f+1 0.002218 -0.001553 0.004226 0.002363 -0.002544 -0.000890 32O 1f-1 -0.002007 0.002726 -0.001225 -0.001338 -0.000230 0.000028 32O 1f+2 0.001211 0.000252 0.006653 -0.001250 0.001694 0.000355 32O 1f-2 -0.000911 0.001066 -0.000399 -0.002093 0.002486 0.005317 32O 1f+3 0.001325 0.001347 0.004669 -0.007653 -0.000750 0.003755 32O 1f-3 0.003303 0.000789 0.001243 0.003064 0.000889 0.000477 33O 1s -0.000558 -0.000752 0.002889 -0.022759 -0.002661 0.015478 33O 2s -0.001294 -0.002650 0.011353 -0.082408 -0.006558 0.053323 33O 3s -0.005226 0.042425 -0.189471 0.769511 -0.043126 -0.459138 33O 4s 0.274725 -0.297374 1.152415 -2.389351 0.732308 1.240514 33O 5s 0.197190 -0.755412 1.046851 0.407232 0.166006 0.809812 33O 1pz -0.039000 0.027308 -0.026005 -0.113229 0.021287 -0.036666 33O 1px -0.060723 0.048030 0.203147 -0.062189 0.109317 0.000965 33O 1py -0.019966 -0.027668 0.134606 -0.181111 0.144704 -0.012348 33O 2pz 0.172961 -0.221048 0.377015 -0.208613 0.170860 0.347049 33O 2px 0.026194 0.007750 -0.911748 0.728140 -0.609880 -0.209888 33O 2py 0.034808 -0.000235 -0.268539 0.345426 -0.319547 0.091636 33O 3pz -0.186841 -0.210733 -0.227825 -0.209067 -0.247192 0.393271 33O 3px -0.105680 0.299008 -0.142876 0.033092 0.153226 -0.327122 33O 3py -0.148346 -0.018907 -0.195525 -0.186334 -0.053414 0.132793 33O 1dz2 0.008004 -0.001794 0.001453 0.004911 -0.004959 0.001328 33O 1dxz -0.001932 0.004565 -0.014703 0.000541 -0.001425 -0.007231 33O 1dyz 0.000201 -0.002435 0.000318 0.006763 -0.002619 -0.001559 33O 1dx2y2 -0.002433 0.006346 0.005510 -0.006709 0.002884 0.002619 33O 1dxy -0.004539 0.003936 0.002899 -0.002269 0.001917 -0.003544 33O 2dz2 0.046026 -0.006171 -0.070204 0.033928 -0.044156 -0.006574 33O 2dxz 0.009442 0.027332 -0.099893 0.073013 -0.047330 -0.040056 33O 2dyz -0.016607 -0.004413 -0.088621 0.093062 -0.066363 -0.030404 33O 2dx2y2 -0.033591 0.013213 0.098903 -0.072418 0.039511 0.011690 33O 2dxy 0.003186 -0.013822 0.024624 -0.024973 0.047800 -0.011134 33O 1f0 0.000432 0.003067 -0.007576 0.012998 -0.015221 0.004526 33O 1f+1 -0.014232 0.035473 0.000957 -0.003638 0.020383 -0.033544 33O 1f-1 -0.007602 0.004622 0.007107 -0.001195 -0.004568 0.004918 33O 1f+2 0.002399 0.000080 0.013504 -0.031496 0.017404 0.003825 33O 1f-2 -0.000014 0.007952 0.001287 0.009409 -0.004819 -0.013522 33O 1f+3 -0.007320 0.014536 0.012252 -0.019798 0.020720 -0.002507 33O 1f-3 -0.010911 0.016068 0.017427 -0.010008 0.009821 -0.020424 34O 1s -0.001937 -0.000346 -0.005709 -0.016362 0.003535 -0.005430 34O 2s -0.007218 -0.001436 -0.021023 -0.058469 0.008579 -0.022143 34O 3s 0.116793 0.001254 0.262669 0.501897 0.060673 0.372339 34O 4s -0.739845 -0.092496 -1.279876 -1.345796 -0.949272 -2.047951 34O 5s -1.018915 -0.097469 -0.718433 1.063320 -0.508102 -2.627075 34O 1pz -0.051161 0.028589 -0.136812 -0.074131 -0.179103 -0.167214 34O 1px 0.029577 -0.049561 0.182788 -0.042556 0.067506 0.157109 34O 1py -0.017861 -0.046624 0.121574 0.092143 0.103034 0.068651 34O 2pz 0.104522 -0.040305 0.379077 0.197658 0.448229 0.385023 34O 2px -0.448907 0.084954 -0.956905 -0.220962 -0.730443 -1.349586 34O 2py 0.172218 0.124034 -0.201471 -0.190884 -0.168310 0.113318 34O 3pz 0.151798 0.137474 0.229942 -0.152982 0.058285 0.128507 34O 3px -0.372711 0.029739 0.147397 0.091921 0.154703 -0.638259 34O 3py -0.022542 -0.169834 -0.258622 0.145658 -0.201239 -0.015038 34O 1dz2 -0.001030 0.002440 0.008969 -0.001062 0.001542 0.002483 34O 1dxz -0.002964 -0.004059 0.006786 0.003439 0.005246 0.002632 34O 1dyz 0.000354 -0.003623 0.000855 -0.001355 -0.002796 -0.005370 34O 1dx2y2 -0.004679 0.004435 -0.011668 -0.002764 0.000778 -0.008424 34O 1dxy 0.007512 0.006106 0.003442 -0.003921 -0.006765 -0.000700 34O 2dz2 0.003682 -0.008999 0.049156 -0.003835 0.026350 0.035948 34O 2dxz 0.054834 0.003364 0.113357 0.029375 0.120043 0.143366 34O 2dyz -0.014897 -0.012571 -0.066824 -0.026423 -0.047221 -0.085397 34O 2dx2y2 -0.046186 0.068266 -0.121008 -0.029780 -0.059123 -0.140404 34O 2dxy 0.019462 0.057469 -0.048543 -0.019876 -0.009812 -0.019589 34O 1f0 0.004655 0.005356 -0.017083 -0.011689 -0.015250 0.006564 34O 1f+1 0.003374 -0.002865 0.009440 0.013792 0.013957 0.026326 34O 1f-1 -0.002157 -0.001009 -0.005304 0.000304 -0.005858 -0.007333 34O 1f+2 -0.006655 -0.007939 0.018048 0.002676 0.002328 -0.011503 34O 1f-2 -0.010327 -0.013998 0.014640 0.011295 0.007253 0.000274 34O 1f+3 0.005336 -0.001751 0.014345 0.019316 0.030233 0.024808 34O 1f-3 -0.038506 -0.011012 0.010472 0.021156 0.019649 -0.038532 35O 1s -0.001115 -0.003494 -0.006394 -0.008783 -0.007091 0.013341 35O 2s -0.004046 -0.012528 -0.023991 -0.027248 -0.028014 0.047253 35O 3s 0.069830 0.135519 0.273478 0.091240 0.374480 -0.466399 35O 4s -0.266864 -0.648163 -1.270710 0.647799 -1.803171 1.590927 35O 5s -0.257575 -0.842958 -0.677516 1.232321 -1.392569 1.588281 35O 1pz -0.089444 0.041161 -0.046847 0.022437 -0.078691 0.032051 35O 1px 0.093484 0.049050 0.117501 -0.139816 0.154138 -0.096236 35O 1py -0.031145 -0.063318 -0.019416 0.078739 -0.105754 0.014571 35O 2pz 0.210442 -0.174156 0.106761 -0.029633 0.087413 0.059690 35O 2px -0.339125 -0.361713 -0.758373 0.799543 -1.085707 0.737972 35O 2py -0.012967 -0.010081 -0.136223 0.013632 -0.086817 0.253246 35O 3pz -0.031397 0.033571 0.342796 -0.227679 0.109432 -0.067809 35O 3px 0.050230 -0.473383 -0.048279 0.360852 -0.403948 0.410727 35O 3py -0.050505 -0.154894 0.177556 -0.059228 -0.085341 0.169014 35O 1dz2 0.003559 0.006010 0.003782 -0.001556 0.007334 -0.005572 35O 1dxz 0.006321 -0.004051 -0.007703 -0.002644 0.002700 0.001909 35O 1dyz -0.002125 -0.000982 0.000297 -0.004393 0.005122 -0.005194 35O 1dx2y2 -0.005194 0.002550 -0.008068 0.003241 -0.002686 0.004068 35O 1dxy 0.000583 -0.002488 -0.007026 -0.000854 -0.002456 0.003814 35O 2dz2 0.041085 0.043770 0.051101 -0.047110 0.080130 -0.055373 35O 2dxz 0.050405 -0.023624 -0.039578 0.021465 -0.006991 -0.006183 35O 2dyz 0.022353 0.011936 0.069929 -0.050888 0.066223 -0.048848 35O 2dx2y2 -0.039524 -0.074813 -0.091546 0.159725 -0.170382 0.085060 35O 2dxy -0.044521 0.039191 -0.024003 -0.049733 0.048070 -0.002245 35O 1f0 -0.011391 0.020714 -0.009841 0.005056 0.001653 -0.018267 35O 1f+1 0.002015 0.011647 0.007337 -0.019064 0.022493 -0.011067 35O 1f-1 0.003288 0.005622 0.006199 -0.012939 0.017048 -0.005783 35O 1f+2 0.020151 -0.014187 0.013817 -0.005577 0.008733 0.015834 35O 1f-2 -0.000202 -0.011494 -0.001190 -0.002164 -0.004369 0.016728 35O 1f+3 0.011424 -0.012412 0.017095 -0.008450 0.000179 0.011531 35O 1f-3 0.006261 0.004385 0.007625 -0.006244 0.025117 -0.026020 492 493 494 495 496 497 3.26548 3.28021 3.29133 3.29535 3.30239 3.30952 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000926 0.001760 -0.000487 0.002799 0.000148 0.009402 0Cu 2s -0.002712 0.000676 -0.000063 0.002602 0.000008 0.000458 0Cu 3s 0.008016 0.025169 -0.006779 0.042434 0.002040 0.129428 0Cu 4s 0.009724 -0.035868 0.006629 -0.087788 -0.002124 -0.137810 0Cu 5s 0.629043 0.052256 -0.003294 0.191393 -0.001423 -0.019551 0Cu 6s -0.386675 -0.012592 0.004096 -0.398924 -0.003800 0.364557 0Cu 1pz -0.020815 -0.001564 -0.000854 0.003407 -0.000663 0.012458 0Cu 1px 0.051116 -0.003755 -0.003938 0.008873 0.000396 -0.010266 0Cu 1py -0.000104 0.003389 0.000660 -0.006553 0.000320 -0.009873 0Cu 2pz 0.083979 0.006207 0.003993 -0.012650 0.002853 -0.049512 0Cu 2px -0.203199 0.015075 0.015820 -0.035470 -0.001529 0.042614 0Cu 2py 0.002406 -0.013161 -0.002660 0.026705 -0.001364 0.039970 0Cu 3pz -0.171232 -0.016586 -0.012781 0.017205 -0.007162 0.092846 0Cu 3px 0.374760 -0.028893 -0.030768 0.076108 0.002636 -0.089852 0Cu 3py -0.030861 0.024681 0.006839 -0.045244 0.003127 -0.070202 0Cu 1dz2 0.000386 0.015651 0.056280 0.029914 -0.006072 0.026682 0Cu 1dxz 0.029826 -0.010866 0.039001 0.035687 0.003119 0.043599 0Cu 1dyz 0.015197 0.031821 -0.054464 -0.001096 -0.036749 -0.000651 0Cu 1dx2y2 0.013762 -0.027901 0.037964 -0.060815 -0.004569 -0.064256 0Cu 1dxy 0.025779 0.000449 0.007839 -0.005950 -0.008399 0.003575 0Cu 2dz2 0.001605 -0.011568 -0.083675 -0.035091 -0.011632 -0.028708 0Cu 2dxz -0.036735 0.019218 -0.049503 -0.040467 -0.001431 -0.047685 0Cu 2dyz -0.012243 -0.019983 0.046743 0.002689 -0.002590 0.004970 0Cu 2dx2y2 -0.017397 0.037706 -0.053886 0.071462 -0.000923 0.073298 0Cu 2dxy -0.025071 0.005985 -0.021274 -0.001419 -0.008966 -0.015456 0Cu 3dz2 0.021410 0.072024 0.043175 0.010896 0.115249 -0.005628 0Cu 3dxz 0.039188 -0.031259 0.005351 0.045135 -0.014134 0.006709 0Cu 3dyz -0.064290 0.155793 0.045091 -0.030951 0.293195 -0.024447 0Cu 3dx2y2 -0.086328 -0.001986 0.025090 -0.063559 0.039426 -0.018326 0Cu 3dxy -0.115383 0.064954 0.036550 0.002432 0.113816 0.038971 0Cu 4pz 0.740805 0.262577 0.074453 -0.227371 0.022953 -0.431293 0Cu 4px -0.890688 0.133011 0.096306 -0.344883 -0.011048 0.228794 0Cu 4py 0.632043 -0.206829 -0.114406 -0.224954 0.000602 -0.212038 0Cu 4dz2 0.410094 0.468369 -0.091952 0.441929 -0.078527 0.346805 0Cu 4dxz 0.626666 0.087320 -0.028462 0.734328 -0.006188 0.382034 0Cu 4dyz -0.098588 1.229881 -0.000396 -0.119153 -0.172739 -0.007190 0Cu 4dx2y2 -0.830576 -0.119007 0.005335 -1.099587 -0.034718 -0.691571 0Cu 4dxy -0.158246 0.336729 -0.118695 -0.412977 -0.098724 -0.333283 0Cu 1f0 -0.002593 0.001361 0.000766 0.001351 -0.002089 0.002823 0Cu 1f+1 -0.002736 -0.000363 -0.000831 -0.000953 0.003135 -0.000385 0Cu 1f-1 -0.007932 -0.000789 -0.002039 0.001310 -0.004105 0.001548 0Cu 1f+2 0.004107 0.001790 0.000699 -0.001139 -0.002473 -0.001374 0Cu 1f-2 -0.006444 0.000128 0.002643 0.000931 0.007257 0.000960 0Cu 1f+3 0.001448 -0.001115 -0.000525 -0.001797 -0.001020 -0.002561 0Cu 1f-3 -0.000431 0.000437 -0.000140 -0.000711 -0.003528 -0.000631 1Cu 1s 0.000930 -0.001821 -0.000741 -0.002747 -0.000117 -0.009479 1Cu 2s -0.002692 -0.000598 -0.000013 -0.002554 -0.000016 -0.000396 1Cu 3s 0.008096 -0.025871 -0.010174 -0.041646 -0.001624 -0.130382 1Cu 4s 0.008901 0.036181 0.009747 0.086652 0.001937 0.138178 1Cu 5s 0.634591 -0.054687 0.003234 -0.199463 -0.005786 0.011645 1Cu 6s -0.384451 0.014115 -0.003134 0.402243 0.005002 -0.350554 1Cu 1pz 0.021580 -0.001423 0.000927 0.002499 -0.000254 0.009528 1Cu 1px -0.050494 -0.002899 0.004506 0.008780 0.000255 -0.008866 1Cu 1py 0.000946 0.003416 -0.001222 -0.007220 0.000244 -0.010611 1Cu 2pz -0.087052 0.005660 -0.004289 -0.009123 0.001180 -0.037885 1Cu 2px 0.200699 0.011702 -0.018081 -0.035111 -0.000968 0.037025 1Cu 2py -0.005771 -0.013270 0.004923 0.029294 -0.001066 0.042911 1Cu 3pz 0.176734 -0.015799 0.013457 0.011744 -0.003800 0.072750 1Cu 3px -0.370099 -0.023135 0.035186 0.075654 0.001650 -0.079186 1Cu 3py 0.036616 0.024836 -0.010945 -0.049110 0.002559 -0.075402 1Cu 1dz2 -0.001043 -0.014844 0.051256 -0.032147 0.008706 -0.029803 1Cu 1dxz 0.032918 0.010401 0.036222 -0.035638 -0.001874 -0.041015 1Cu 1dyz 0.014386 -0.031544 -0.056204 0.002114 0.033089 0.002959 1Cu 1dx2y2 0.013222 0.028616 0.038854 0.060380 0.006787 0.062927 1Cu 1dxy 0.027772 0.001150 0.006886 0.006316 0.009268 -0.003198 1Cu 2dz2 0.003861 0.010244 -0.078835 0.037902 0.007282 0.032822 1Cu 2dxz -0.040866 -0.018861 -0.046068 0.040469 -0.000258 0.045076 1Cu 2dyz -0.010927 0.019497 0.044921 -0.003691 0.005401 -0.007026 1Cu 2dx2y2 -0.016752 -0.038530 -0.054640 -0.070777 -0.002289 -0.071502 1Cu 2dxy -0.028008 -0.008084 -0.021012 0.001272 0.007064 0.015372 1Cu 3dz2 0.019223 -0.073842 0.050863 -0.009161 -0.111642 0.007769 1Cu 3dxz 0.042753 0.031163 0.003724 -0.047026 0.014951 -0.015633 1Cu 3dyz -0.065542 -0.158318 0.069634 0.031717 -0.287219 0.022004 1Cu 3dx2y2 -0.088421 0.003219 0.025929 0.063436 -0.036544 0.018535 1Cu 3dxy -0.112878 -0.065005 0.043097 -0.004143 -0.110699 -0.040697 1Cu 4pz -0.736223 0.262757 -0.082880 -0.226817 0.015658 -0.407498 1Cu 4px 0.882488 0.129482 -0.108302 -0.348343 -0.012405 0.203264 1Cu 4py -0.621890 -0.203775 0.112449 -0.232357 0.005854 -0.205233 1Cu 4dz2 0.419631 -0.472235 -0.126693 -0.430042 0.075994 -0.327470 1Cu 4dxz 0.634433 -0.087738 -0.057058 -0.753832 0.011481 -0.451622 1Cu 4dyz -0.080917 -1.234580 0.000577 0.124536 0.177740 -0.010465 1Cu 4dx2y2 -0.861951 0.122089 0.012030 1.106022 0.044214 0.697050 1Cu 4dxy -0.174643 -0.338813 -0.119276 0.414131 0.093246 0.314628 1Cu 1f0 0.002528 0.001312 -0.000537 0.001427 -0.002077 0.002589 1Cu 1f+1 0.002614 -0.000358 0.000529 -0.000865 0.003218 -0.000614 1Cu 1f-1 0.007847 -0.000873 0.002352 0.001651 -0.003902 0.001590 1Cu 1f+2 -0.004104 0.001862 -0.000766 -0.001381 -0.002550 -0.001350 1Cu 1f-2 0.006380 0.000238 -0.003191 0.001058 0.006968 0.001086 1Cu 1f+3 -0.001525 -0.001211 0.000479 -0.001806 -0.001085 -0.002455 1Cu 1f-3 0.000456 0.000388 0.000288 -0.000663 -0.003547 -0.000739 2C 1s -0.007379 -0.001862 0.012862 -0.000954 0.000655 -0.000087 2C 2s -0.021380 -0.005558 0.039938 -0.003195 0.001865 -0.000143 2C 3s -0.480354 0.075499 -0.189100 -0.041151 -0.015211 -0.078180 2C 4s 3.651547 -0.047268 -0.264420 -0.142468 0.028373 -0.058060 2C 5s 2.506365 0.199402 -0.130727 0.072269 0.095702 0.256019 2C 1pz -0.148838 0.073617 -0.067685 -0.046522 -0.007514 -0.038506 2C 1px 0.054423 -0.105533 0.006802 0.007452 0.002685 -0.048352 2C 1py -0.044914 -0.008200 -0.067244 -0.006764 -0.001846 -0.033173 2C 2pz 2.102856 -0.348034 0.096607 -0.091916 0.049352 -0.179404 2C 2px -0.450052 0.734195 -0.181914 -0.310743 -0.043374 0.050100 2C 2py 1.246489 0.190319 0.767833 -0.374997 0.038943 -0.198045 2C 3pz 0.879807 0.037668 -0.178308 0.071343 0.060304 0.049801 2C 3px 0.268374 0.049547 -0.073057 0.103692 -0.125800 0.265488 2C 3py 0.560576 0.029799 -0.037028 -0.115430 -0.004189 -0.048131 2C 1dz2 -0.058311 0.054260 -0.051680 -0.078656 0.005757 -0.090960 2C 1dxz -0.026295 0.004487 -0.029941 -0.071349 -0.016683 -0.036634 2C 1dyz -0.116034 -0.014537 0.110137 -0.023495 0.001632 -0.033906 2C 1dx2y2 0.018634 -0.029591 -0.118031 -0.087403 0.001436 -0.095602 2C 1dxy -0.085149 0.082156 -0.034409 -0.046942 -0.022654 0.022970 2C 2dz2 0.757369 -0.306963 0.024249 0.077474 0.028626 -0.064098 2C 2dxz -0.047640 0.432997 0.092268 -0.189737 -0.012063 0.004551 2C 2dyz 0.708360 0.010580 0.024427 -0.062338 -0.007338 0.011937 2C 2dx2y2 -0.413209 0.092417 -0.249616 0.177882 -0.050411 0.235972 2C 2dxy 0.066037 0.040331 -0.145807 0.089346 0.044895 0.053381 2C 1f0 0.114355 -0.073616 0.134778 0.038100 0.037568 -0.031032 2C 1f+1 0.076557 0.057123 0.121229 -0.038191 0.048540 -0.056313 2C 1f-1 0.204997 -0.025639 -0.097984 -0.062222 -0.123931 0.083704 2C 1f+2 -0.007015 -0.026229 0.133998 -0.123786 -0.259376 0.253152 2C 1f-2 -0.043054 0.052131 -0.044108 0.068659 0.091962 -0.027356 2C 1f+3 0.175743 -0.056412 -0.034363 -0.089247 -0.222650 0.217215 2C 1f-3 0.236488 -0.049505 0.010889 -0.203017 -0.332742 0.250623 3C 1s -0.004746 -0.000932 -0.012992 -0.002679 -0.000360 -0.002600 3C 2s -0.014595 -0.003122 -0.040417 -0.008010 -0.001172 -0.007917 3C 3s -0.095958 0.125629 0.227394 0.095322 0.027115 0.132740 3C 4s 0.773748 -0.280150 0.021261 0.059921 -0.106557 0.008269 3C 5s -0.205730 -0.119384 0.190052 0.324231 -0.111601 0.169097 3C 1pz -0.008578 -0.013149 0.056431 0.024922 0.009950 0.042818 3C 1px -0.031373 0.131915 0.075438 -0.003442 0.006081 -0.016004 3C 1py 0.026315 -0.035424 -0.061700 -0.051967 -0.006982 -0.076435 3C 2pz 0.011537 0.293095 -0.771958 0.065640 -0.076135 0.043273 3C 2px 0.372250 -0.877263 -0.570885 -0.013583 -0.032164 0.147196 3C 2py -0.340181 -0.023455 0.135290 0.007792 0.052248 0.028475 3C 3pz 0.019279 0.042968 0.035508 -0.001249 -0.062031 -0.038904 3C 3px -0.120126 0.007272 0.010001 0.076534 0.102126 0.201840 3C 3py -0.134441 0.087254 -0.189642 -0.087067 0.039874 -0.011925 3C 1dz2 0.078159 -0.024886 -0.093975 -0.072875 -0.003094 -0.102217 3C 1dxz 0.018364 -0.083697 -0.124161 0.005128 0.016568 0.028586 3C 1dyz 0.033539 -0.020650 0.079666 -0.048213 0.010763 -0.043069 3C 1dx2y2 0.059117 -0.081774 -0.037421 -0.051525 0.009609 -0.039729 3C 1dxy 0.010531 -0.030022 0.035187 0.037171 -0.020467 0.000186 3C 2dz2 -0.172298 0.103982 -0.150971 0.073216 0.012809 0.126982 3C 2dxz 0.016583 0.045120 -0.240821 0.041402 -0.067302 0.029435 3C 2dyz -0.185467 -0.102496 -0.041652 0.105890 0.015029 0.163921 3C 2dx2y2 -0.008071 -0.169964 0.141528 -0.023774 -0.000841 -0.051264 3C 2dxy -0.208103 0.513386 0.205334 -0.022254 0.004287 -0.112029 3C 1f0 0.030041 -0.026735 -0.065697 0.173910 -0.284216 -0.215771 3C 1f+1 -0.082332 0.061880 0.012989 -0.063380 0.169706 0.170212 3C 1f-1 0.029900 -0.016984 -0.173640 0.041437 -0.128229 -0.120384 3C 1f+2 -0.091130 -0.005818 -0.100520 -0.122807 0.185517 0.159255 3C 1f-2 -0.073709 0.004101 -0.060769 -0.188295 0.266637 0.165719 3C 1f+3 0.034571 -0.066752 -0.029281 -0.105883 0.144704 0.128401 3C 1f-3 0.016827 -0.051839 0.121696 0.069081 -0.058780 -0.008687 4C 1s -0.004170 -0.000031 -0.004398 0.001604 -0.000372 0.000508 4C 2s -0.013279 -0.000173 -0.014412 0.004980 -0.001121 0.001309 4C 3s 0.325333 -0.071070 0.057293 0.143325 0.009002 0.220400 4C 4s -1.559449 0.198203 0.061502 -0.246073 -0.040962 -0.595929 4C 5s -0.714813 -0.429432 0.737791 0.223004 0.018880 0.071249 4C 1pz -0.125315 -0.007999 -0.048192 0.061303 0.045021 -0.020449 4C 1px 0.048012 -0.008355 -0.013852 -0.072425 -0.127121 0.136122 4C 1py -0.049959 -0.002192 0.048219 -0.009691 -0.027956 0.046643 4C 2pz 2.818015 -0.508920 0.491479 -0.403276 -0.264774 -0.061393 4C 2px -1.197647 1.353751 -0.077192 0.100957 0.887303 -0.792424 4C 2py 1.186884 0.189891 0.096574 -0.068674 0.234420 -0.332773 4C 3pz 2.388291 0.099046 -0.161448 0.015208 -0.079158 0.343023 4C 3px 0.159426 -0.189509 -0.043215 -0.118213 0.582460 -0.845190 4C 3py 1.523819 0.029179 -0.132904 0.241187 0.157117 0.157423 4C 1dz2 0.045134 0.123961 0.101359 -0.092180 -0.027523 0.022831 4C 1dxz 0.250231 -0.217581 0.023126 0.085154 0.062557 -0.079444 4C 1dyz 0.140368 -0.010790 -0.087561 -0.000966 -0.008190 -0.002453 4C 1dx2y2 -0.054395 -0.040357 0.120608 0.086522 -0.011828 0.114669 4C 1dxy 0.058653 -0.115081 0.064495 0.078648 0.064169 -0.063543 4C 2dz2 -0.147157 -0.948316 -0.057292 0.506771 -0.184494 0.381529 4C 2dxz -1.982618 1.237271 -0.271806 0.115568 0.238484 0.334855 4C 2dyz -0.812662 -0.133113 0.227952 0.236366 0.012400 0.212530 4C 2dx2y2 0.732630 0.200019 -0.156278 -0.518563 0.022865 -0.566241 4C 2dxy -1.060410 1.206320 -0.039865 -0.458471 0.186122 -0.276339 4C 1f0 -0.036577 0.017033 0.149286 -0.011484 -0.006392 0.001211 4C 1f+1 -0.040130 -0.043226 0.042913 0.147434 0.047970 0.102912 4C 1f-1 0.282466 -0.060307 -0.117731 -0.004589 -0.091318 0.098877 4C 1f+2 0.163544 -0.054198 0.175464 -0.144540 -0.121100 0.038550 4C 1f-2 -0.073908 0.066143 -0.059411 0.031858 0.115265 -0.103550 4C 1f+3 0.190658 -0.059292 0.070454 -0.053491 -0.061780 0.022380 4C 1f-3 0.023498 -0.106640 -0.104902 -0.000372 -0.173578 0.202964 5C 1s 0.005503 -0.000028 0.004418 0.000712 0.000419 0.000911 5C 2s 0.017301 0.000307 0.014536 0.001998 0.001389 0.002917 5C 3s 0.126304 -0.180302 -0.083823 -0.083108 -0.029456 -0.171633 5C 4s -0.601084 0.562774 0.116748 0.083989 0.129108 0.407089 5C 5s -1.546624 -0.200851 -0.708893 -0.772258 0.075707 -0.703595 5C 1pz -0.007621 0.000672 -0.038367 0.012055 -0.048341 -0.063443 5C 1px -0.044487 -0.009116 -0.013680 -0.088779 0.122432 0.115642 5C 1py 0.031264 0.003315 -0.061143 0.000470 0.016537 0.044370 5C 2pz 0.035795 0.352887 -0.103452 -0.267010 0.316148 0.220754 5C 2px 0.769959 -1.369549 -0.517633 0.585603 -0.921577 -0.624733 5C 2py -0.253857 -0.205706 0.532580 0.160850 -0.080262 -0.102786 5C 3pz -0.507495 -0.208389 0.125632 0.154559 0.143730 0.280049 5C 3px -0.177852 -0.051334 0.118222 -0.068174 -0.558442 -0.777975 5C 3py 0.933173 0.103400 -0.191562 -0.044999 -0.069498 -0.189720 5C 1dz2 -0.094947 -0.021359 0.110994 0.005721 0.045208 0.094034 5C 1dxz -0.069982 0.090196 0.155432 0.032101 -0.035051 -0.019373 5C 1dyz -0.120135 0.114945 -0.016157 -0.002777 -0.033380 -0.070106 5C 1dx2y2 0.001257 0.108610 0.088571 0.039297 -0.024795 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0.043202 0.031228 -0.202372 31O 3pz 0.050609 -0.061215 0.211508 -0.045723 0.238244 0.281764 31O 3px -0.028898 0.113335 0.018617 0.334796 -0.227692 -0.060355 31O 3py -0.061051 0.239750 -0.286945 -0.173102 -0.223251 -0.405835 31O 1dz2 0.002556 0.002134 0.000854 0.006277 0.002522 0.007714 31O 1dxz -0.006828 -0.004690 0.004798 0.001474 0.006649 0.011129 31O 1dyz -0.000830 0.002710 0.002023 0.002464 -0.003482 0.002208 31O 1dx2y2 0.002791 -0.000862 0.006166 -0.002858 -0.008422 -0.010467 31O 1dxy 0.001930 0.007313 -0.006869 0.005369 -0.009312 -0.010375 31O 2dz2 -0.030483 -0.029777 -0.079343 0.096081 -0.075309 0.009674 31O 2dxz -0.011799 -0.013808 -0.003713 0.058497 -0.014882 0.053740 31O 2dyz 0.007597 0.070817 -0.005360 0.010993 -0.082697 -0.090244 31O 2dx2y2 0.041777 0.009323 0.004707 -0.131803 0.003097 -0.158615 31O 2dxy 0.057569 0.122033 0.053296 0.006584 0.027960 0.039717 31O 1f0 -0.009996 -0.017898 0.009217 -0.008686 -0.001295 -0.011248 31O 1f+1 -0.006847 0.008014 0.006930 0.008032 -0.010175 -0.012998 31O 1f-1 -0.009829 -0.008959 -0.008183 0.002821 -0.007185 -0.003214 31O 1f+2 0.010946 0.015617 -0.020873 0.003833 0.003316 0.013233 31O 1f-2 0.020279 0.018354 0.007210 -0.006648 0.021952 0.021897 31O 1f+3 -0.001605 0.028149 0.001639 0.023097 -0.017934 -0.003755 31O 1f-3 0.005226 0.006188 0.013176 -0.009695 0.011312 0.011124 32O 1s -0.018031 0.004178 0.001247 0.018474 0.000661 0.015619 32O 2s -0.058881 0.013654 0.003758 0.060618 0.002115 0.051484 32O 3s 0.330943 -0.083704 -0.013090 -0.368119 -0.011096 -0.325593 32O 4s -0.535874 0.135253 0.005527 0.604505 0.011513 0.505663 32O 5s 2.122044 -0.334032 -0.182644 -1.724119 -0.049276 -1.030183 32O 1pz -0.025710 -0.003970 -0.010218 0.051678 0.019125 0.054110 32O 1px 0.053765 -0.049988 -0.008918 -0.139335 0.002472 -0.161481 32O 1py -0.117497 0.015985 -0.004130 0.108716 0.003133 0.049613 32O 2pz 0.161256 0.022648 0.101054 -0.162509 -0.112435 -0.146013 32O 2px -0.330808 0.134120 0.076645 0.424653 -0.023803 0.398301 32O 2py 0.437873 -0.061269 -0.019374 -0.362680 -0.013835 -0.188213 32O 3pz -0.094701 -0.130328 0.063130 0.194053 -0.006399 0.117233 32O 3px 0.468730 -0.157123 0.019708 -0.448632 -0.012074 -0.261624 32O 3py 0.284414 0.020647 -0.092136 -0.045046 -0.002911 -0.040004 32O 1dz2 -0.009393 -0.002297 -0.001777 0.005386 0.002362 0.002040 32O 1dxz -0.006029 0.002036 0.003084 0.004885 -0.000862 0.001920 32O 1dyz -0.003356 -0.005733 -0.004260 0.002111 0.004976 0.001130 32O 1dx2y2 0.009909 -0.000524 0.001106 -0.002616 -0.000180 0.002137 32O 1dxy 0.009572 -0.002531 -0.003557 -0.004204 0.002555 -0.001768 32O 2dz2 0.068052 -0.024481 0.006572 -0.072241 -0.018348 -0.057740 32O 2dxz 0.053334 -0.016058 -0.032410 -0.032765 0.025465 -0.026596 32O 2dyz 0.040250 -0.017951 0.040736 -0.035552 -0.034207 -0.032807 32O 2dx2y2 0.037547 -0.009913 -0.009320 -0.010474 0.013144 0.016182 32O 2dxy -0.077339 0.022375 0.023810 0.102357 -0.004262 0.084244 32O 1f0 0.008378 0.000104 -0.003511 0.001162 0.002005 0.002293 32O 1f+1 -0.005022 0.000007 -0.000431 -0.000002 0.001751 -0.000811 32O 1f-1 0.009017 0.002071 -0.001390 0.004740 0.001043 0.006765 32O 1f+2 -0.001653 -0.003156 -0.000963 -0.002270 0.000833 -0.001174 32O 1f-2 0.003249 0.002470 -0.001231 -0.001089 -0.002909 0.000262 32O 1f+3 0.010865 0.000209 -0.000632 -0.004340 0.000364 0.001234 32O 1f-3 0.001894 -0.002241 -0.000560 -0.003228 0.002280 -0.004874 33O 1s 0.015489 0.020075 -0.005093 0.009338 0.009302 -0.015492 33O 2s 0.050118 0.069948 -0.020005 0.028198 0.029392 -0.054213 33O 3s -0.197093 -0.460671 0.202510 -0.102145 -0.142073 0.429351 33O 4s -0.806075 0.250186 -0.530808 -0.272883 -0.019433 -1.023542 33O 5s -3.296761 -2.419979 -0.053111 -0.331574 -0.985567 1.095182 33O 1pz 0.036626 0.108124 -0.166223 -0.020884 -0.149177 0.095495 33O 1px -0.247474 -0.328817 -0.076256 0.153508 0.039197 0.051017 33O 1py -0.131060 -0.159820 -0.082028 0.096046 -0.051062 0.083155 33O 2pz -0.677342 -0.466277 0.201224 -0.200918 0.096168 -0.247851 33O 2px 1.192560 1.048191 0.286701 -0.067260 0.193449 -0.075327 33O 2py 0.203870 0.340808 0.171859 -0.268777 0.065070 -0.191942 33O 3pz 0.026242 0.514299 -0.256763 -0.141009 -0.272309 0.165027 33O 3px 0.499828 0.031149 0.051432 0.116705 0.257835 -0.198945 33O 3py 0.287616 0.212830 -0.125862 -0.133728 -0.053468 -0.101767 33O 1dz2 0.001734 0.001754 0.008304 -0.003820 -0.005712 -0.001676 33O 1dxz 0.002227 0.008034 -0.001629 -0.010557 -0.008683 0.006391 33O 1dyz 0.003715 0.003124 0.004331 -0.000082 -0.006078 0.006181 33O 1dx2y2 -0.002257 -0.008915 -0.000170 0.008115 0.009178 -0.002632 33O 1dxy -0.000437 0.000843 -0.006259 -0.000682 -0.001129 0.005596 33O 2dz2 0.017266 0.089725 0.053500 -0.030138 -0.002614 -0.025635 33O 2dxz 0.116349 0.063782 0.045311 0.010441 0.045899 -0.020132 33O 2dyz 0.124585 0.130283 0.025885 -0.109044 -0.089313 0.008018 33O 2dx2y2 -0.112124 -0.122379 -0.090434 0.015752 -0.049002 0.056282 33O 2dxy -0.088831 -0.080286 0.009112 0.090804 -0.003350 0.097824 33O 1f0 0.012540 0.009089 0.012087 0.001789 0.004222 -0.003792 33O 1f+1 0.022403 -0.010976 0.016437 0.032246 0.020056 0.002679 33O 1f-1 -0.003383 -0.002562 -0.009494 0.003887 0.007261 -0.013253 33O 1f+2 -0.025935 -0.009129 -0.005525 -0.017870 -0.018632 0.004427 33O 1f-2 0.017102 0.010113 -0.011044 0.002493 0.009745 -0.003620 33O 1f+3 -0.001145 -0.008123 0.011892 -0.002331 0.000064 -0.007407 33O 1f-3 0.008793 -0.011040 -0.025690 0.016382 0.009739 -0.005825 34O 1s 0.019922 0.016971 0.004021 -0.020626 0.008650 0.008940 34O 2s 0.067896 0.059808 0.016777 -0.067897 0.027400 0.031676 34O 3s -0.493640 -0.413976 -0.203921 0.417025 -0.129281 -0.249649 34O 4s 0.775640 0.306323 0.742276 -0.330439 -0.047712 0.663279 34O 5s -0.867000 -2.125509 0.334389 1.072586 -0.991612 -0.846442 34O 1pz -0.069826 -0.199296 0.119441 -0.119835 -0.033624 -0.129368 34O 1px 0.071932 0.318479 -0.022423 0.045768 -0.108484 -0.029137 34O 1py -0.024640 0.097510 -0.195967 0.092047 0.108723 0.160956 34O 2pz 0.182153 0.480703 -0.296364 0.264120 0.072876 0.290310 34O 2px -0.208291 -0.990860 0.361525 0.228807 -0.120839 0.079653 34O 2py 0.035231 -0.193915 0.321336 -0.248115 -0.163261 -0.337510 34O 3pz 0.179703 0.242487 0.088635 -0.228691 -0.006840 -0.138111 34O 3px 0.135811 0.291652 0.117352 -0.112222 -0.345935 -0.511287 34O 3py -0.319459 -0.441558 -0.127435 0.216350 0.117422 0.255625 34O 1dz2 -0.001286 0.004646 0.002315 0.008656 -0.003132 0.003141 34O 1dxz -0.003074 0.004685 -0.006489 0.002669 -0.004951 0.000775 34O 1dyz 0.002382 -0.002674 0.000695 -0.003040 0.005040 0.006286 34O 1dx2y2 0.002825 -0.009941 0.003122 -0.009386 0.011893 0.007468 34O 1dxy -0.001230 -0.000972 0.007072 -0.002804 0.004726 -0.005664 34O 2dz2 -0.011030 0.016686 -0.055060 -0.012204 0.052672 0.045780 34O 2dxz 0.044731 0.180976 -0.067977 0.091987 -0.017074 0.109012 34O 2dyz 0.009015 -0.077327 0.044790 -0.042759 0.074523 0.053934 34O 2dx2y2 -0.007335 -0.092846 0.092283 -0.009185 -0.045833 -0.060309 34O 2dxy 0.001038 -0.076198 0.046184 -0.080868 0.022624 -0.085741 34O 1f0 -0.002991 -0.013139 0.010519 -0.000382 0.000746 0.002289 34O 1f+1 -0.002966 -0.001516 0.012578 -0.014892 0.013962 -0.003161 34O 1f-1 0.004768 -0.002385 0.005504 0.003527 -0.006781 -0.001759 34O 1f+2 -0.000340 0.003188 -0.021673 -0.000340 -0.012165 -0.017200 34O 1f-2 0.000663 0.018962 -0.016408 0.010217 -0.009538 -0.013663 34O 1f+3 0.006866 0.012287 -0.012673 -0.015365 0.014374 0.006011 34O 1f-3 0.009521 0.022764 0.016685 0.010973 -0.020720 -0.011417 35O 1s -0.000072 -0.013104 -0.000832 -0.038127 -0.009322 -0.013065 35O 2s 0.002269 -0.043471 -0.004312 -0.133002 -0.029847 -0.049135 35O 3s -0.101335 0.210377 0.061904 1.043597 0.147418 0.495722 35O 4s 0.700265 0.518438 -0.125987 -2.367104 0.021985 -1.573514 35O 5s -0.141179 1.570430 -0.126090 2.069045 1.077535 0.380750 35O 1pz 0.105459 -0.013289 -0.117111 0.002364 0.078379 0.022715 35O 1px -0.041799 -0.224500 0.005309 -0.014885 0.066778 -0.137981 35O 1py 0.106651 -0.047154 -0.121216 -0.035872 0.111324 -0.106655 35O 2pz -0.274794 0.041701 0.181484 -0.046366 -0.119799 -0.149910 35O 2px 0.484793 1.027343 -0.108585 -0.169497 0.185662 -0.179353 35O 2py -0.090681 0.327727 0.252821 -0.021307 -0.087948 0.004315 35O 3pz -0.179171 -0.394247 -0.156009 -0.397314 0.051385 -0.452687 35O 3px -0.236077 -0.277957 -0.073702 0.335503 0.295985 -0.263522 35O 3py -0.081286 -0.328993 -0.187653 -0.238643 0.194120 -0.538487 35O 1dz2 0.004092 -0.004900 -0.001280 0.005294 0.008129 -0.008964 35O 1dxz -0.002407 0.003918 0.007735 -0.006538 0.003199 -0.003234 35O 1dyz -0.000490 -0.002187 -0.000306 0.009199 0.006138 0.002092 35O 1dx2y2 0.001874 0.001845 -0.000181 -0.000304 -0.009010 0.011524 35O 1dxy -0.002107 0.000339 0.001998 -0.002463 -0.001630 0.003205 35O 2dz2 -0.008623 -0.055377 0.006325 0.017930 0.007907 -0.013605 35O 2dxz -0.008046 0.038045 -0.025995 -0.099349 0.010626 -0.120158 35O 2dyz -0.000340 -0.057334 0.005573 0.060467 0.068483 -0.043151 35O 2dx2y2 0.083069 0.075127 -0.135081 0.071558 0.074321 -0.006925 35O 2dxy 0.005456 -0.019924 0.024009 0.028365 0.036705 -0.010706 35O 1f0 0.024369 0.016724 -0.001114 -0.013973 -0.013689 0.004153 35O 1f+1 -0.007876 -0.008502 0.016239 -0.007379 -0.014304 0.015920 35O 1f-1 -0.017940 -0.007376 0.003833 -0.006287 -0.015090 0.012674 35O 1f+2 -0.019377 -0.022825 0.007616 0.021212 0.013549 -0.005719 35O 1f-2 -0.013165 0.000064 -0.020208 -0.005900 0.004330 -0.001049 35O 1f+3 -0.018258 -0.014830 0.001146 0.007115 0.007245 -0.006135 35O 1f-3 -0.016051 -0.016775 -0.007404 0.010859 -0.018023 0.030739 498 499 500 501 502 503 3.31433 3.31673 3.32296 3.32972 3.33873 3.35460 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000484 -0.001198 0.001286 0.007804 0.007146 0.000831 0Cu 2s 0.000156 -0.000182 0.000121 0.001408 0.000252 0.001023 0Cu 3s 0.006891 -0.016699 0.017779 0.109038 0.098217 0.012657 0Cu 4s -0.008282 0.019182 -0.021746 -0.136257 -0.101654 -0.058711 0Cu 5s 0.014215 -0.228548 0.009731 0.023744 -0.495063 1.719510 0Cu 6s 0.016964 0.137536 -0.092688 -0.182503 -0.055262 -0.103775 0Cu 1pz -0.007291 0.008167 -0.020804 -0.003780 -0.009982 0.012305 0Cu 1px -0.002583 -0.012332 -0.003709 0.000085 0.017789 -0.046243 0Cu 1py 0.002257 0.010130 -0.007658 0.007021 0.007522 -0.007135 0Cu 2pz 0.029077 -0.032880 0.083273 0.014367 0.040065 -0.049296 0Cu 2px 0.010279 0.049234 0.015045 -0.000458 -0.069279 0.185938 0Cu 2py -0.009029 -0.040673 0.029390 -0.027287 -0.029737 0.028226 0Cu 3pz -0.050118 0.063294 -0.146427 -0.029773 -0.071779 0.089715 0Cu 3px -0.016535 -0.093051 -0.023180 0.010659 0.108361 -0.343021 0Cu 3py 0.016320 0.072930 -0.051775 0.039777 0.051322 -0.047900 0Cu 1dz2 0.015757 -0.006192 -0.016997 0.034446 -0.004384 0.045434 0Cu 1dxz -0.025379 -0.000303 0.027458 0.042479 0.012303 0.094777 0Cu 1dyz 0.000165 -0.000912 0.024846 0.020550 0.008608 0.021477 0Cu 1dx2y2 -0.011698 -0.019772 -0.010125 -0.067479 0.002685 -0.114141 0Cu 1dxy 0.001666 0.018622 -0.000608 -0.054586 -0.016326 -0.041016 0Cu 2dz2 -0.017785 0.008617 0.033886 -0.038523 0.008194 -0.046068 0Cu 2dxz 0.031124 0.002109 -0.043343 -0.043896 -0.016866 -0.110182 0Cu 2dyz 0.000725 0.002660 -0.028044 -0.026393 -0.011375 -0.024374 0Cu 2dx2y2 0.014434 0.024280 0.007866 0.072069 -0.005928 0.126619 0Cu 2dxy -0.000144 -0.020352 0.001757 0.074241 0.021325 0.043195 0Cu 3dz2 -0.028820 -0.005181 -0.030991 0.025951 -0.005259 0.015815 0Cu 3dxz 0.027456 -0.028583 0.060712 -0.008732 0.032312 0.054668 0Cu 3dyz -0.010940 0.004277 0.075899 -0.008666 0.003730 0.008639 0Cu 3dx2y2 0.007725 0.030704 0.036887 -0.029846 -0.012253 -0.057563 0Cu 3dxy -0.020129 -0.030623 -0.001089 -0.080214 -0.017244 -0.010952 0Cu 4pz 0.093249 -0.187425 -0.151412 0.430070 -0.050353 -0.062057 0Cu 4px 0.004584 0.271583 -0.212094 -0.088944 0.175344 0.242779 0Cu 4py -0.056005 -0.138528 0.515479 0.209312 -0.011842 0.044701 0Cu 4dz2 -0.148827 -0.135934 0.353633 0.441848 -0.095910 0.399240 0Cu 4dxz 0.385552 -0.362079 0.020607 0.927001 -0.190184 0.581485 0Cu 4dyz 0.131188 0.094879 0.569165 -0.084181 0.121945 0.101220 0Cu 4dx2y2 0.013761 0.431054 -0.290077 -1.156934 0.273389 -0.847015 0Cu 4dxy -0.070162 -0.284479 0.231890 -0.279439 0.119489 -0.146556 0Cu 1f0 -0.001132 0.000194 0.000668 0.000778 0.000299 0.005502 0Cu 1f+1 -0.002338 0.000510 0.000090 -0.001442 -0.000588 -0.004456 0Cu 1f-1 0.000356 0.001422 0.002477 -0.001660 -0.000857 -0.000265 0Cu 1f+2 0.001418 -0.001437 -0.002528 -0.004737 0.001753 -0.004778 0Cu 1f-2 0.000443 0.001202 -0.000776 -0.003433 0.000285 -0.001735 0Cu 1f+3 -0.001088 -0.001605 0.000065 -0.002272 -0.000868 -0.007719 0Cu 1f-3 0.000286 0.002537 0.000184 -0.002731 0.000289 -0.004735 1Cu 1s -0.001271 -0.000045 -0.001566 -0.007792 0.006103 -0.000437 1Cu 2s -0.000071 0.000006 -0.000111 -0.001392 -0.000143 0.000505 1Cu 3s -0.017496 -0.000617 -0.021588 -0.108842 0.083312 -0.005564 1Cu 4s 0.019983 -0.000503 0.026012 0.136560 -0.080577 -0.033736 1Cu 5s 0.005032 -0.219769 0.008104 -0.082004 -0.521455 1.682100 1Cu 6s -0.020576 0.133119 0.084036 0.201806 -0.041379 -0.098283 1Cu 1pz 0.012048 -0.009789 -0.019651 -0.004784 0.010006 -0.011918 1Cu 1px 0.002018 0.011967 -0.003853 0.000135 -0.019494 0.044519 1Cu 1py -0.002241 -0.009521 -0.007826 0.007132 -0.007825 0.007211 1Cu 2pz -0.048091 0.039362 0.078612 0.018519 -0.040214 0.047693 1Cu 2px -0.007828 -0.047853 0.015693 -0.000617 0.076239 -0.178896 1Cu 2py 0.009260 0.038110 0.030180 -0.027758 0.030949 -0.028537 1Cu 3pz 0.084089 -0.074873 -0.137549 -0.038464 0.072330 -0.086619 1Cu 3px 0.010729 0.090090 -0.025500 0.011139 -0.121114 0.329723 1Cu 3py -0.016961 -0.067793 -0.053900 0.040824 -0.053946 0.048104 1Cu 1dz2 0.005760 -0.000735 0.018151 -0.036483 -0.004112 0.045376 1Cu 1dxz -0.030603 0.006380 -0.033680 -0.043951 0.006584 0.090398 1Cu 1dyz 0.002594 -0.000273 -0.023698 -0.020966 0.003860 0.018424 1Cu 1dx2y2 0.001965 -0.029453 0.012185 0.066129 0.012580 -0.103911 1Cu 1dxy 0.006371 0.013991 -0.000332 0.058549 -0.012355 -0.036699 1Cu 2dz2 -0.004377 0.001919 -0.035376 0.041098 0.006970 -0.046353 1Cu 2dxz 0.034646 -0.004734 0.050705 0.046047 -0.010007 -0.105148 1Cu 2dyz -0.002346 0.001547 0.026243 0.027935 -0.004472 -0.018978 1Cu 2dx2y2 -0.001423 0.034911 -0.010142 -0.069712 -0.017841 0.114097 1Cu 2dxy -0.004472 -0.015449 0.000057 -0.079018 0.016248 0.037805 1Cu 3dz2 -0.033539 -0.001442 0.027623 -0.025256 -0.009595 0.011792 1Cu 3dxz 0.034208 -0.028749 -0.057473 0.001982 0.024004 0.048994 1Cu 3dyz 0.008649 0.002822 -0.074409 0.005303 -0.007157 0.000335 1Cu 3dx2y2 0.020556 0.025707 -0.034952 0.030044 -0.002322 -0.048067 1Cu 3dxy -0.018900 -0.032129 -0.002211 0.081209 -0.010881 -0.005124 1Cu 4pz -0.111610 0.203615 -0.184176 0.459737 0.042234 0.060019 1Cu 4px 0.039625 -0.259361 -0.184790 -0.109223 -0.167096 -0.227671 1Cu 4py -0.044906 0.150310 0.510683 0.215887 0.052070 -0.011652 1Cu 4dz2 -0.180967 -0.072143 -0.361636 -0.452755 -0.180147 0.341296 1Cu 4dxz 0.233992 -0.250767 0.043428 -0.988448 -0.320514 0.480489 1Cu 4dyz 0.241251 0.063578 -0.539222 0.054502 0.095218 0.097276 1Cu 4dx2y2 0.184847 0.276341 0.279034 1.195733 0.493923 -0.672459 1Cu 4dxy 0.042051 -0.335546 -0.223448 0.262261 0.172500 -0.100586 1Cu 1f0 0.001562 -0.000593 0.000822 0.000824 -0.000113 -0.005356 1Cu 1f+1 0.002140 -0.000461 0.000509 -0.001842 0.000545 0.004378 1Cu 1f-1 -0.000396 -0.001400 0.002426 -0.002012 0.000901 0.000209 1Cu 1f+2 -0.001535 0.001790 -0.003080 -0.004301 -0.001972 0.004666 1Cu 1f-2 -0.000385 -0.001208 -0.000972 -0.003355 -0.000329 0.001608 1Cu 1f+3 0.000588 0.002018 0.000254 -0.002549 0.000618 0.007467 1Cu 1f-3 -0.000669 -0.002161 0.000044 -0.002953 -0.000501 0.004543 2C 1s 0.000414 -0.001221 0.006144 -0.005354 -0.010271 0.003336 2C 2s 0.001314 -0.003915 0.018849 -0.016759 -0.032571 0.008040 2C 3s -0.031372 0.108893 -0.278685 0.136372 0.152167 0.374292 2C 4s 0.172839 -0.466745 0.169462 0.343814 0.763050 -2.554724 2C 5s -0.008207 -0.061791 -0.164130 0.197829 0.865906 1.609246 2C 1pz -0.036965 0.042828 -0.119125 0.068983 0.063047 0.084752 2C 1px 0.087913 -0.030197 -0.064216 0.007527 0.003628 0.024137 2C 1py 0.015688 0.016477 -0.069426 0.048219 0.067023 0.061576 2C 2pz 0.309033 -0.466399 0.069884 0.338704 0.461304 -1.423510 2C 2px -0.561495 0.514829 0.228001 -0.231493 0.031005 -0.324400 2C 2py -0.037360 -0.154497 0.103123 -0.040516 -0.176963 -1.127636 2C 3pz 0.090684 -0.085223 -0.046981 0.011875 0.308288 0.232835 2C 3px -0.195558 0.110803 0.023758 0.078134 -0.017909 0.044037 2C 3py -0.064399 -0.015796 0.017283 0.184249 0.275164 0.039528 2C 1dz2 0.003272 0.055254 -0.091944 0.083882 0.066743 0.087788 2C 1dxz -0.020796 -0.013790 -0.042895 0.057064 0.052362 0.029695 2C 1dyz 0.033187 -0.018875 -0.096727 -0.033293 -0.087808 0.078565 2C 1dx2y2 0.041480 0.002929 -0.054798 0.067155 0.117948 0.006848 2C 1dxy -0.093659 0.024960 -0.014944 0.066617 0.033405 0.015269 2C 2dz2 0.248968 -0.257882 -0.058166 0.140041 0.224051 -0.460307 2C 2dxz -0.289840 0.203196 -0.007252 -0.001213 0.040496 -0.282297 2C 2dyz -0.068484 -0.055280 0.279968 0.002413 0.077631 -0.693786 2C 2dx2y2 -0.179665 0.161553 0.162024 -0.143016 -0.059250 0.236361 2C 2dxy 0.035156 0.016239 0.134831 -0.062020 0.050866 -0.084886 2C 1f0 0.045643 -0.104124 0.047409 -0.019630 -0.073002 -0.077705 2C 1f+1 0.005133 -0.020406 0.058367 -0.041921 -0.052518 -0.118667 2C 1f-1 -0.056965 0.104142 -0.017395 0.054719 0.094658 -0.190747 2C 1f+2 -0.171133 0.217794 0.044969 -0.045304 -0.188606 0.066702 2C 1f-2 0.024077 -0.080365 -0.008957 0.016882 0.060729 -0.006754 2C 1f+3 -0.141954 0.131983 0.004690 0.119122 0.037907 -0.099046 2C 1f-3 -0.193381 0.241029 -0.042273 0.121465 -0.037830 -0.007109 3C 1s 0.000839 0.000268 0.004033 0.004599 -0.010670 0.003545 3C 2s 0.002848 0.000708 0.012482 0.014066 -0.033696 0.008864 3C 3s -0.007425 0.048952 -0.124021 -0.223180 0.127969 0.351992 3C 4s -0.036160 -0.313642 -0.551453 0.339197 0.890452 -2.501662 3C 5s -0.145867 0.137476 -0.045659 0.002463 1.289234 1.630077 3C 1pz -0.017826 -0.028555 -0.055284 -0.029746 0.058337 0.041004 3C 1px 0.015466 0.090233 0.011266 -0.051020 0.029558 0.051534 3C 1py -0.000481 0.003870 0.087705 0.093834 -0.049714 -0.076050 3C 2pz 0.294804 0.120992 -0.089583 0.265243 -0.187555 -0.971294 3C 2px -0.395265 -0.623713 -0.597971 -0.105221 0.061823 -0.598028 3C 2py -0.019463 0.099295 0.375946 -0.272841 -0.446447 1.403539 3C 3pz 0.011870 0.093067 -0.207048 -0.023443 0.326498 0.053985 3C 3px -0.138055 -0.232127 -0.120368 0.146967 0.186260 0.032827 3C 3py 0.033974 -0.010008 -0.057102 -0.001544 -0.392280 -0.240211 3C 1dz2 0.005699 0.067391 0.171944 0.004103 -0.110208 -0.015632 3C 1dxz -0.002639 -0.071254 0.062449 0.046536 -0.094620 -0.015486 3C 1dyz 0.003466 -0.025405 0.014819 0.085623 0.070037 -0.088078 3C 1dx2y2 0.002499 -0.041814 0.089166 0.055798 -0.046674 -0.084518 3C 1dxy -0.052638 -0.011583 -0.014267 0.025112 0.058812 -0.022403 3C 2dz2 0.043117 -0.034508 -0.161019 -0.055015 -0.069891 0.078745 3C 2dxz 0.071542 0.063544 -0.150913 0.005802 -0.011418 -0.244181 3C 2dyz -0.080016 -0.043379 -0.067068 -0.280014 -0.081337 0.577223 3C 2dx2y2 -0.066124 -0.055211 0.171284 0.029793 -0.174480 0.501180 3C 2dxy 0.241304 0.422994 0.327190 -0.050772 -0.131872 0.403861 3C 1f0 0.197690 0.209477 -0.016477 -0.094368 -0.038553 0.143950 3C 1f+1 -0.096931 -0.113613 -0.012410 0.043006 -0.020436 0.039237 3C 1f-1 0.143405 0.084931 0.084572 0.037986 -0.139057 0.000029 3C 1f+2 -0.124811 -0.148463 0.028368 0.084097 -0.110702 0.055247 3C 1f-2 -0.218248 -0.148572 0.068242 -0.000806 -0.124338 0.140818 3C 1f+3 -0.163060 -0.139296 -0.078919 0.000441 0.033347 -0.101078 3C 1f-3 0.012866 0.016966 0.005568 -0.055209 0.061428 0.133080 4C 1s -0.000096 0.000320 -0.003783 0.000560 0.000562 -0.002422 4C 2s -0.000582 0.001263 -0.011914 0.002775 0.004601 -0.005782 4C 3s 0.024346 -0.064601 0.337818 -0.272010 -0.212752 -0.153685 4C 4s -0.171178 0.300055 -0.959585 0.866269 0.712357 1.528236 4C 5s -0.026130 0.024850 1.154502 -0.430411 -0.716361 -1.111131 4C 1pz 0.029108 -0.021480 0.032171 -0.001914 0.049913 0.107233 4C 1px -0.111004 0.136084 0.012218 0.032953 0.005088 0.000989 4C 1py -0.026135 0.037055 0.029704 -0.033010 -0.060019 0.046109 4C 2pz 0.124852 -0.255239 0.094541 0.404346 0.302932 -1.876771 4C 2px -0.043963 -0.352906 0.295940 -0.317935 0.094542 -0.341621 4C 2py 0.072394 -0.330641 0.178865 0.203453 0.455571 -1.217195 4C 3pz -0.142909 0.165058 0.147039 0.374214 0.826079 0.936001 4C 3px 0.468736 -0.688197 -0.155187 -0.356429 0.366326 0.277409 4C 3py 0.142561 -0.173609 0.003656 -0.174254 0.340861 0.692703 4C 1dz2 -0.084069 0.104115 0.122741 -0.100442 -0.134276 -0.137119 4C 1dxz 0.157195 -0.227334 -0.004792 0.074412 0.011677 -0.043830 4C 1dyz -0.018330 -0.040035 -0.090505 0.100744 0.152955 -0.109924 4C 1dx2y2 -0.036342 -0.068912 0.074842 -0.139000 -0.219609 0.046923 4C 1dxy 0.191511 -0.088372 0.002477 -0.081192 -0.040811 0.007002 4C 2dz2 0.367296 -0.147645 0.203730 -0.205608 -0.318868 0.729306 4C 2dxz -0.755813 0.512179 0.674225 -0.689054 -0.379087 0.324374 4C 2dyz -0.006424 0.014800 0.416902 -0.323524 -0.523959 0.695276 4C 2dx2y2 0.049792 -0.044556 -0.718176 0.844189 0.892779 -0.419256 4C 2dxy -0.642053 0.522094 0.046392 -0.116397 0.078567 -0.047706 4C 1f0 -0.001738 0.076067 0.068503 -0.165695 -0.172624 -0.029155 4C 1f+1 0.003718 -0.135527 0.076660 -0.052994 -0.064965 0.006623 4C 1f-1 -0.055750 0.002651 0.034093 0.093592 0.108811 -0.096061 4C 1f+2 -0.045835 -0.000271 -0.062982 0.102487 -0.049119 -0.013067 4C 1f-2 0.078188 -0.023362 -0.004136 -0.030629 0.030410 0.007055 4C 1f+3 0.035460 0.062937 0.019734 -0.018539 0.007678 -0.046389 4C 1f-3 -0.040178 0.129531 -0.004601 -0.039013 -0.037859 0.092233 5C 1s 0.000635 -0.000730 0.000461 -0.002951 -0.000082 -0.002823 5C 2s 0.001603 -0.002191 0.000529 -0.009312 0.002814 -0.007029 5C 3s -0.028898 -0.029382 0.327001 0.253393 -0.208937 -0.120680 5C 4s 0.083782 0.229511 -0.859668 -0.849953 0.768344 1.421463 5C 5s -0.007865 0.178216 0.432997 0.685254 -0.379559 -1.055970 5C 1pz 0.052836 0.055743 0.050669 0.002138 -0.053362 0.041108 5C 1px -0.126600 -0.112151 0.001817 0.026045 -0.026698 0.043196 5C 1py -0.000263 -0.036264 -0.024391 -0.021385 -0.049997 -0.092307 5C 2pz -0.214873 -0.169541 -0.265171 0.228312 0.418248 -1.041332 5C 2px 0.461585 -0.056214 -0.614755 -0.027995 0.268486 -0.809218 5C 2py -0.002496 0.191600 0.514108 -0.298841 -0.346872 1.800028 5C 3pz -0.323112 -0.139074 0.224531 0.256343 0.574623 0.645505 5C 3px 0.565457 0.665000 0.185937 -0.465238 0.531516 0.313320 5C 3py 0.342654 -0.002905 0.265560 -0.232940 -1.418321 -0.999318 5C 1dz2 -0.073611 -0.100872 -0.173594 -0.063108 0.210743 0.013709 5C 1dxz -0.022946 0.155136 -0.146915 -0.094570 0.193142 -0.032929 5C 1dyz 0.095894 0.110862 0.087192 0.053891 -0.100043 0.083077 5C 1dx2y2 0.071892 0.122112 0.096237 -0.066311 0.026831 0.125903 5C 1dxy -0.200245 -0.124882 -0.059207 -0.057053 -0.044675 0.109436 5C 2dz2 0.231463 0.264610 0.738652 0.386721 -0.493351 -0.068901 5C 2dxz -0.252728 -0.426230 0.436285 0.132699 -0.566218 0.436973 5C 2dyz -0.161551 -0.421827 -0.474171 -0.170274 0.317708 -0.571802 5C 2dx2y2 -0.132449 -0.499612 -1.365932 -0.358366 0.627158 -0.833532 5C 2dxy 0.207889 0.601802 -0.137548 -0.200997 0.493309 -0.416372 5C 1f0 0.138007 0.013813 0.089771 0.032071 -0.109800 0.055636 5C 1f+1 -0.121395 -0.004210 0.069075 -0.085961 0.014014 0.134165 5C 1f-1 0.063997 0.090035 0.001984 -0.049998 -0.101971 0.024964 5C 1f+2 -0.020442 0.025345 0.034804 -0.010382 -0.070981 0.044863 5C 1f-2 -0.031144 -0.078537 -0.028907 0.039770 -0.081840 -0.014396 5C 1f+3 0.084986 -0.040962 0.194124 0.163369 -0.070128 -0.059312 5C 1f-3 0.085973 0.041222 -0.123822 -0.014683 0.112050 -0.012496 6C 1s 0.000810 -0.000847 -0.000094 0.002578 -0.000062 -0.002814 6C 2s 0.002012 -0.002526 0.000411 0.008120 0.002904 -0.007008 6C 3s 0.026069 -0.035987 -0.322748 -0.241396 -0.228767 -0.133975 6C 4s -0.034055 0.222679 0.834986 0.796285 0.835361 1.466029 6C 5s 0.147176 0.132871 -0.417194 -0.621532 -0.408554 -1.082152 6C 1pz -0.066372 -0.049785 0.040968 0.001541 0.052504 -0.042172 6C 1px 0.138990 0.105831 0.018175 0.022374 0.032551 -0.038592 6C 1py 0.010305 0.033901 -0.028037 -0.024293 0.048261 0.089062 6C 2pz 0.282723 0.140473 -0.220493 0.186663 -0.430747 1.038313 6C 2px -0.405974 0.077356 -0.644160 -0.012844 -0.302879 0.773591 6C 2py -0.123395 -0.166421 0.498996 -0.230950 0.386279 -1.766980 6C 3pz 0.357164 0.107294 0.337824 0.236104 -0.532278 -0.610783 6C 3px -0.710010 -0.574548 0.138771 -0.431229 -0.645135 -0.393767 6C 3py -0.441785 0.033293 0.086863 -0.202156 1.405780 0.969090 6C 1dz2 -0.104641 -0.094976 0.151981 0.054596 0.212508 0.010966 6C 1dxz -0.032255 0.152037 0.128476 0.098095 0.205857 -0.026451 6C 1dyz 0.112857 0.106295 -0.070029 -0.052334 -0.099780 0.084007 6C 1dx2y2 0.098628 0.117514 -0.085489 0.056051 0.026090 0.124509 6C 1dxy -0.206928 -0.126597 0.028975 0.061636 -0.047816 0.107892 6C 2dz2 0.340684 0.261106 -0.661662 -0.373683 -0.508748 -0.077001 6C 2dxz -0.149471 -0.467418 -0.447882 -0.148931 -0.622354 0.398206 6C 2dyz -0.252154 -0.409510 0.432888 0.160606 0.328135 -0.557866 6C 2dx2y2 -0.416576 -0.444701 1.292547 0.381306 0.684696 -0.777060 6C 2dxy 0.173471 0.621073 0.153093 0.233451 0.522766 -0.407331 6C 1f0 -0.152244 -0.013545 0.064035 0.042230 0.108663 -0.061751 6C 1f+1 0.104678 0.014292 0.085527 -0.082149 -0.004907 -0.124242 6C 1f-1 -0.070072 -0.081120 -0.008911 -0.055540 0.102475 -0.024983 6C 1f+2 0.013001 -0.029363 0.032701 -0.015208 0.076189 -0.038844 6C 1f-2 0.059696 0.062930 -0.031563 0.033883 0.077935 0.008138 6C 1f+3 -0.099570 0.034936 0.166332 0.172142 0.074028 0.060258 6C 1f-3 -0.057272 -0.046518 -0.129407 -0.006958 -0.120919 0.006469 7C 1s -0.000847 0.000459 0.003448 -0.000169 0.000628 -0.002426 7C 2s -0.002946 0.001728 0.010689 -0.001516 0.004796 -0.005781 7C 3s 0.046545 -0.059195 -0.312539 0.251461 -0.216999 -0.145817 7C 4s -0.233932 0.290661 0.838079 -0.796444 0.715877 1.502717 7C 5s 0.195642 -0.047805 -1.080339 0.444080 -0.741092 -1.113385 7C 1pz -0.035635 0.022715 0.031663 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-0.001334 -0.001768 0.001088 32O 1f+3 0.001240 -0.004293 0.000582 -0.005317 -0.002195 -0.002060 32O 1f-3 -0.000677 -0.000954 -0.003149 0.002784 -0.001488 0.001532 33O 1s -0.018754 0.020038 -0.002714 0.029867 -0.010710 0.019834 33O 2s -0.064433 0.068218 -0.013191 0.105450 -0.037254 0.069629 33O 3s 0.486967 -0.499246 0.202083 -0.893896 0.315361 -0.563839 33O 4s -1.138232 1.054777 -1.071166 2.354711 -0.905913 1.312168 33O 5s 0.822339 -0.921963 0.057152 -0.952685 0.030772 -0.853703 33O 1pz 0.026254 -0.085379 0.145576 0.001370 0.176865 0.161867 33O 1px -0.173274 0.128631 0.142367 -0.127153 0.124558 -0.026574 33O 1py -0.059633 0.100996 0.122022 0.050686 0.072890 0.093366 33O 2pz -0.049713 0.178718 -0.574167 0.355643 -0.548018 -0.168697 33O 2px 0.430508 -0.259609 0.029531 -0.094545 -0.133112 -0.066622 33O 2py 0.146357 -0.280407 -0.329617 -0.070166 -0.190103 -0.151651 33O 3pz 0.268976 -0.448696 0.323804 0.517226 0.096536 0.842659 33O 3px -0.343528 0.352067 -0.144903 -0.111957 0.187450 -0.194093 33O 3py 0.068943 -0.086333 0.159203 0.368759 0.042592 0.466315 33O 1dz2 0.006431 -0.005255 -0.000794 0.004785 -0.004462 0.003514 33O 1dxz 0.016895 -0.009526 0.002009 0.000489 0.002296 0.003087 33O 1dyz 0.011136 -0.006668 0.002212 0.000976 -0.004221 0.000816 33O 1dx2y2 -0.007093 0.014843 0.012209 -0.001451 -0.001040 -0.004835 33O 1dxy -0.001402 -0.005974 0.005117 -0.010955 0.008833 -0.001616 33O 2dz2 0.086045 0.044883 -0.152296 0.157082 -0.182019 -0.025460 33O 2dxz -0.016903 0.011449 0.037985 -0.062983 0.028460 -0.016537 33O 2dyz 0.108636 -0.155536 -0.037810 -0.052392 -0.014882 -0.039694 33O 2dx2y2 -0.018953 -0.034610 0.153430 -0.085803 0.115493 0.034314 33O 2dxy 0.019320 0.078590 0.118479 -0.000431 0.005616 -0.002042 33O 1f0 -0.000362 -0.003896 0.009191 -0.007265 0.001633 0.005140 33O 1f+1 -0.008207 0.028536 -0.015337 0.010516 -0.013711 -0.028256 33O 1f-1 -0.011248 0.014559 -0.013638 0.007008 -0.003212 0.001731 33O 1f+2 0.009045 -0.004655 -0.017243 0.019780 -0.004717 0.001507 33O 1f-2 -0.013318 -0.000487 0.002776 -0.023169 0.019077 -0.011128 33O 1f+3 -0.005872 0.004489 -0.023723 0.020999 -0.018889 -0.013522 33O 1f-3 -0.027758 0.009867 -0.008670 -0.013877 0.024140 -0.003676 34O 1s 0.023994 0.018116 -0.019639 -0.018173 -0.001058 0.022444 34O 2s 0.081503 0.062419 -0.071508 -0.065420 -0.003976 0.078560 34O 3s -0.597166 -0.474419 0.678280 0.552665 0.073385 -0.629469 34O 4s 1.268957 1.146378 -2.177040 -1.391563 -0.461359 1.450464 34O 5s -1.180018 -0.844560 0.428357 1.227992 -0.797021 -0.934372 34O 1pz 0.070007 0.081000 0.021163 0.059646 0.087617 0.079860 34O 1px -0.122708 -0.145060 -0.065185 -0.186970 -0.028629 0.075210 34O 1py 0.100299 -0.036303 -0.083458 -0.116413 -0.188173 -0.134598 34O 2pz -0.200853 -0.201680 -0.035212 -0.114844 -0.215292 -0.145761 34O 2px 0.239528 0.376217 -0.481934 0.156745 -0.193082 0.034028 34O 2py -0.212039 0.113995 0.348886 0.321426 0.496552 0.201746 34O 3pz 0.030953 -0.049032 -0.317377 -0.122110 0.049869 0.337714 34O 3px -0.562408 -0.417757 -0.141634 -0.199002 -0.461191 0.477477 34O 3py 0.272062 0.113490 0.206712 0.311751 -0.094399 -0.571371 34O 1dz2 -0.012500 0.000208 0.001486 -0.004119 0.004146 0.002901 34O 1dxz 0.000609 -0.007278 -0.007300 -0.009054 -0.009081 0.001060 34O 1dyz 0.009697 0.007844 -0.009629 0.000102 0.002450 0.002682 34O 1dx2y2 0.015063 0.016531 0.004570 0.005861 0.002978 -0.002764 34O 1dxy 0.003270 -0.000674 0.003528 0.003843 0.007618 -0.001759 34O 2dz2 0.049873 0.049503 0.012759 -0.023062 0.021283 -0.000880 34O 2dxz -0.095661 -0.033001 -0.065320 -0.026206 -0.041673 -0.009074 34O 2dyz 0.102997 0.087534 -0.074770 -0.031675 0.014791 0.039403 34O 2dx2y2 -0.087755 0.015869 0.031068 0.087564 0.046863 0.035952 34O 2dxy -0.072338 0.067345 0.143085 0.223303 0.154110 0.048393 34O 1f0 -0.007090 0.013106 0.004155 0.002548 0.016894 -0.001118 34O 1f+1 -0.004812 0.005976 0.029948 0.018888 0.026083 0.002526 34O 1f-1 -0.001464 -0.006087 -0.004556 -0.004753 0.002747 0.004353 34O 1f+2 -0.000407 -0.020663 -0.005295 -0.002408 -0.020102 0.008062 34O 1f-2 -0.017747 -0.017148 0.011183 0.009826 -0.000874 -0.001633 34O 1f+3 -0.000536 0.006796 0.019231 0.018442 0.007603 0.005620 34O 1f-3 -0.034506 -0.014306 -0.001722 0.021789 0.003783 0.029283 35O 1s 0.018187 -0.022498 -0.013878 -0.000592 0.001172 0.027598 35O 2s 0.062763 -0.076343 -0.051920 -0.001110 0.003329 0.096187 35O 3s -0.471332 0.548877 0.455149 -0.023700 0.017022 -0.760612 35O 4s 1.090769 -1.108728 -1.136303 0.220291 -0.344610 1.708053 35O 5s -0.934521 1.300621 1.416245 0.177718 -0.675410 -1.398104 35O 1pz 0.026406 0.052692 0.222988 -0.147727 0.152455 0.085950 35O 1px -0.101771 0.121972 -0.312912 0.101932 -0.063144 0.016384 35O 1py -0.070232 0.031049 0.065879 -0.141221 0.115802 0.122565 35O 2pz -0.117535 -0.069109 -0.514843 0.351753 -0.374529 -0.102658 35O 2px 0.247407 -0.218976 0.529658 -0.152390 -0.054081 0.121013 35O 2py 0.158572 -0.003179 -0.264336 0.405752 -0.395324 -0.176960 35O 3pz -0.110526 0.257327 -0.203041 -0.099594 0.138892 0.529894 35O 3px -0.304166 0.520801 -0.107947 0.117489 -0.220467 0.183633 35O 3py -0.306742 0.295575 -0.055407 0.039841 -0.139352 0.439832 35O 1dz2 -0.016107 0.007170 -0.001318 0.000346 -0.005891 -0.001379 35O 1dxz 0.002128 -0.000304 -0.009333 0.006527 -0.010643 0.001277 35O 1dyz -0.004329 0.009807 -0.004338 -0.000894 -0.003091 -0.000650 35O 1dx2y2 0.011410 -0.010884 0.015807 -0.002206 0.004380 -0.004456 35O 1dxy 0.000884 -0.011246 0.006966 0.000278 -0.005387 -0.000907 35O 2dz2 -0.037079 -0.009114 -0.041408 0.021354 -0.025122 -0.018935 35O 2dxz -0.023680 -0.052547 -0.218481 0.032148 -0.075112 0.030565 35O 2dyz -0.084138 0.042077 -0.113945 0.022517 -0.044812 -0.035256 35O 2dx2y2 -0.063977 0.017431 0.202801 -0.160563 0.099822 0.041821 35O 2dxy -0.002512 0.082886 -0.057817 0.108421 -0.098846 -0.055533 35O 1f0 0.011544 -0.029036 -0.004247 -0.015250 0.007285 -0.011903 35O 1f+1 0.007103 -0.013382 0.005795 -0.002487 -0.003471 -0.000727 35O 1f-1 0.013194 -0.006853 -0.001902 0.008556 -0.003006 -0.005775 35O 1f+2 -0.024368 0.022348 0.002473 0.010461 -0.003498 0.007236 35O 1f-2 0.000416 0.010122 0.002628 0.001582 0.006104 0.015238 35O 1f+3 -0.024182 0.002576 0.005868 0.001348 -0.010058 0.011657 35O 1f-3 0.010093 0.001132 0.018983 -0.012927 0.022584 -0.000983 504 505 506 507 508 509 3.36260 3.36874 3.37662 3.37962 3.39938 3.40735 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.002921 0.007771 0.002850 0.003269 -0.000738 0.001859 0Cu 2s -0.001430 0.004219 0.000910 0.000598 -0.001143 0.000813 0Cu 3s -0.042367 0.113362 0.040557 0.045658 -0.012060 0.026771 0Cu 4s 0.058241 -0.164229 -0.047877 -0.058941 0.020302 -0.039351 0Cu 5s -0.114738 0.268889 -0.109117 0.169749 -0.104211 0.069557 0Cu 6s -0.044005 -0.006313 0.086630 -0.025949 -0.216166 -0.118547 0Cu 1pz 0.002504 0.005887 -0.010641 0.007935 0.002963 0.000605 0Cu 1px 0.003218 -0.012492 0.003362 0.003533 0.008881 0.005982 0Cu 1py -0.000023 0.000041 -0.006775 -0.007706 -0.003391 -0.008750 0Cu 2pz -0.010540 -0.023795 0.042126 -0.033981 -0.010860 -0.005709 0Cu 2px -0.013400 0.050926 -0.013511 -0.013820 -0.035242 -0.024817 0Cu 2py -0.000023 -0.000389 0.029181 0.030795 0.010693 0.034314 0Cu 3pz 0.020485 0.044396 -0.074414 0.077044 0.014806 0.023292 0Cu 3px 0.026190 -0.095933 0.022873 0.021180 0.068779 0.053574 0Cu 3py 0.002157 -0.000880 -0.065746 -0.057135 -0.009153 -0.062476 0Cu 1dz2 -0.060640 -0.002675 -0.028009 0.048693 0.000475 0.047313 0Cu 1dxz -0.040020 0.026539 0.021379 -0.043145 0.005610 -0.006978 0Cu 1dyz 0.009021 0.015954 -0.011437 -0.023225 0.009827 0.004475 0Cu 1dx2y2 -0.026467 -0.050074 -0.020816 -0.049925 0.006784 -0.001820 0Cu 1dxy -0.007300 -0.024708 0.080862 0.012753 -0.024846 -0.009067 0Cu 2dz2 0.076763 0.003081 0.039706 -0.068799 -0.000208 -0.059029 0Cu 2dxz 0.056867 -0.033249 -0.028973 0.067248 -0.004700 0.008603 0Cu 2dyz -0.032444 -0.029371 0.025656 0.024495 -0.012739 0.009933 0Cu 2dx2y2 0.037588 0.065113 0.032933 0.062130 -0.011220 0.001790 0Cu 2dxy 0.002429 0.032976 -0.110750 -0.020592 0.031602 0.017201 0Cu 3dz2 -0.016887 0.034931 -0.018375 0.077968 -0.012101 -0.010906 0Cu 3dxz -0.045024 0.053881 0.005337 -0.053203 0.021823 0.024420 0Cu 3dyz 0.073628 0.049726 -0.071884 0.075263 0.002629 -0.112811 0Cu 3dx2y2 0.002372 -0.078968 -0.046547 -0.024415 0.008081 -0.028766 0Cu 3dxy 0.023167 -0.043521 0.045966 0.017677 0.000367 -0.090135 0Cu 4pz 0.165679 -0.091561 0.093875 0.007654 -0.232052 0.689732 0Cu 4px 0.040760 0.103531 0.091762 0.102544 -0.385741 0.020138 0Cu 4py -0.065237 0.253114 -0.099683 0.096882 0.725978 0.419958 0Cu 4dz2 -0.388593 0.425560 -0.074840 -0.026787 0.160090 0.027818 0Cu 4dxz -0.160148 0.699793 -0.054374 0.089459 0.040035 0.484193 0Cu 4dyz -0.155341 0.032858 -0.054760 -0.069221 -0.035547 -0.486002 0Cu 4dx2y2 0.042679 -1.198058 0.139927 -0.012205 -0.208327 -0.417389 0Cu 4dxy -0.067498 -0.349078 -0.033590 -0.026002 0.038843 -0.140064 0Cu 1f0 0.000075 0.000033 -0.002354 0.000247 0.000603 0.001742 0Cu 1f+1 0.000546 -0.000310 -0.000869 0.002082 -0.001807 -0.001650 0Cu 1f-1 0.001822 -0.001102 -0.001917 0.002762 -0.003715 0.001153 0Cu 1f+2 0.001445 0.000273 -0.000249 -0.005968 0.001651 -0.000640 0Cu 1f-2 0.001214 -0.000651 -0.004406 0.000088 -0.001695 0.002562 0Cu 1f+3 -0.001203 -0.000740 0.003052 0.001305 -0.001756 -0.003242 0Cu 1f-3 0.000760 -0.000778 -0.001803 -0.001964 -0.001999 -0.000405 1Cu 1s 0.002534 -0.008886 0.002932 0.003022 0.001757 -0.001333 1Cu 2s 0.001350 -0.004389 0.000797 0.000405 0.001367 -0.000781 1Cu 3s 0.036952 -0.128861 0.041484 0.041960 0.026376 -0.019528 1Cu 4s -0.051239 0.185718 -0.048375 -0.053487 -0.037914 0.030350 1Cu 5s 0.093495 -0.389525 -0.120998 0.156059 0.103297 -0.037985 1Cu 6s 0.044963 0.022765 0.044170 -0.052169 0.216909 0.092220 1Cu 1pz 0.002225 0.006442 0.010714 -0.007967 0.003380 -0.001933 1Cu 1px 0.002968 -0.014897 -0.005428 -0.004967 0.007370 0.003310 1Cu 1py -0.000371 0.000138 0.007538 0.008319 -0.001740 -0.007822 1Cu 2pz -0.009466 -0.026116 -0.042319 0.034074 -0.012181 0.004929 1Cu 2px -0.012322 0.060926 0.021884 0.019601 -0.029283 -0.014135 1Cu 2py 0.001435 -0.000738 -0.031965 -0.032961 0.003840 0.030582 1Cu 3pz 0.018802 0.049641 0.075247 -0.077076 0.014687 -0.000559 1Cu 3px 0.023486 -0.117431 -0.040246 -0.032881 0.059005 0.033885 1Cu 3py -0.000919 -0.000366 0.070710 0.060239 0.005029 -0.055505 1Cu 1dz2 0.060734 -0.001177 -0.021524 0.049296 0.001588 -0.038271 1Cu 1dxz 0.039646 -0.036236 0.025074 -0.041940 -0.005828 0.011862 1Cu 1dyz -0.011655 -0.021039 -0.010892 -0.022424 -0.014540 -0.016215 1Cu 1dx2y2 0.031642 0.064512 -0.018255 -0.047556 -0.015205 0.003390 1Cu 1dxy 0.005202 0.030398 0.074398 0.009483 0.037413 0.011471 1Cu 2dz2 -0.077993 -0.000484 0.031293 -0.069463 -0.002198 0.049479 1Cu 2dxz -0.056687 0.044443 -0.033334 0.065689 0.006051 -0.015499 1Cu 2dyz 0.033688 0.033623 0.026099 0.023566 0.020731 0.014456 1Cu 2dx2y2 -0.044230 -0.081515 0.028433 0.058524 0.022420 -0.004068 1Cu 2dxy 0.000033 -0.039877 -0.101472 -0.016274 -0.049035 -0.017605 1Cu 3dz2 0.018518 -0.033445 -0.018470 0.076314 0.013270 -0.036737 1Cu 3dxz 0.043796 -0.062047 0.009489 -0.050210 -0.024710 -0.014718 1Cu 3dyz -0.067972 -0.043223 -0.079043 0.076418 -0.017363 -0.034762 1Cu 3dx2y2 0.002041 0.088203 -0.043792 -0.020244 -0.018511 0.009168 1Cu 3dxy -0.022829 0.048614 0.035182 0.017187 0.002497 0.033191 1Cu 4pz 0.168280 -0.111562 -0.152141 0.004584 -0.228646 0.745525 1Cu 4px 0.054224 0.162302 -0.032703 -0.050785 -0.406345 0.045556 1Cu 4py -0.064271 0.252392 -0.027955 -0.181420 0.722291 0.413674 1Cu 4dz2 0.383707 -0.436330 -0.030915 -0.008476 -0.185064 -0.186928 1Cu 4dxz 0.151811 -0.729598 0.005578 0.083058 -0.038679 -0.429329 1Cu 4dyz 0.146438 -0.029704 -0.088617 -0.073664 -0.019056 0.075837 1Cu 4dx2y2 -0.043142 1.225492 0.081733 -0.014294 0.222396 0.347372 1Cu 4dxy 0.060965 0.356429 -0.021247 -0.005723 -0.062933 -0.029466 1Cu 1f0 0.000191 0.000673 0.002081 -0.000365 0.000747 0.001630 1Cu 1f+1 0.000325 -0.000974 0.001358 -0.001944 -0.001857 -0.001119 1Cu 1f-1 0.001838 -0.001028 0.002598 -0.002409 -0.003918 -0.000246 1Cu 1f+2 0.001379 -0.000197 0.000102 0.005819 0.002400 0.000206 1Cu 1f-2 0.000823 -0.001106 0.004392 -0.000003 -0.001085 0.003600 1Cu 1f+3 -0.001318 -0.001623 -0.002382 -0.001091 -0.002189 -0.003717 1Cu 1f-3 0.000671 -0.001295 0.002176 0.002236 -0.001607 -0.000765 2C 1s 0.000851 0.001482 -0.002826 -0.000957 0.005618 0.002385 2C 2s 0.003497 0.004922 -0.008977 -0.003656 0.018353 0.010571 2C 3s -0.104959 -0.007603 0.068397 0.050896 -0.000867 -0.257767 2C 4s 0.514982 0.068459 0.091058 -0.129418 -0.091501 1.476474 2C 5s -0.022756 -0.645438 0.222879 1.215107 -1.466333 -1.272917 2C 1pz -0.041874 -0.020642 -0.026618 -0.008182 0.065135 -0.024131 2C 1px 0.054821 0.108967 0.150454 0.057276 0.007933 0.001630 2C 1py -0.010691 0.017492 0.058952 0.019976 -0.036232 -0.050620 2C 2pz 0.246669 0.072081 0.084059 -0.173511 0.033664 0.844850 2C 2px -0.018004 -0.061814 -0.086064 0.027833 -0.213000 -0.187437 2C 2py 0.428928 0.265219 -0.090861 -0.092985 0.673060 1.299203 2C 3pz 0.044049 -0.204814 0.105396 0.249480 -0.483848 -0.247982 2C 3px -0.027944 0.029888 -0.082930 0.126305 -0.110000 -0.099763 2C 3py -0.022696 -0.082829 0.017075 0.208991 -0.169016 -0.120389 2C 1dz2 0.035973 0.128203 0.132478 0.038305 0.033335 0.042689 2C 1dxz -0.051347 -0.152342 -0.135738 -0.036795 0.033548 0.067793 2C 1dyz 0.019962 0.060235 0.031000 0.002983 0.140747 0.045640 2C 1dx2y2 0.013853 0.026997 0.112770 0.055187 -0.053519 -0.040766 2C 1dxy -0.100419 -0.193075 -0.262329 -0.081584 0.087027 0.009303 2C 2dz2 0.053314 -0.028275 0.075705 -0.050189 -0.096532 0.120515 2C 2dxz 0.010809 0.056819 -0.074011 -0.005024 0.070795 0.048336 2C 2dyz 0.107331 -0.036516 -0.090431 -0.088569 -0.024804 0.380905 2C 2dx2y2 -0.161067 -0.213052 -0.150060 -0.024036 -0.315587 -0.435540 2C 2dxy 0.042197 0.152220 0.209962 0.012938 -0.251150 -0.102758 2C 1f0 0.009940 -0.048589 -0.105671 -0.043529 0.153261 0.109670 2C 1f+1 0.063293 0.096781 0.041250 -0.023542 0.115829 0.160291 2C 1f-1 0.027805 0.080087 0.130085 0.075756 -0.135526 -0.058998 2C 1f+2 0.001086 0.096087 0.003579 0.099200 0.066458 -0.029675 2C 1f-2 -0.063623 -0.123596 -0.132951 -0.109380 -0.008110 -0.007302 2C 1f+3 -0.076186 -0.099207 -0.158818 -0.004176 -0.021764 -0.008350 2C 1f-3 0.006194 0.027827 -0.045853 0.109526 0.042414 0.122020 3C 1s 0.001930 0.000161 0.001007 -0.002057 -0.004012 0.005789 3C 2s 0.006440 -0.000135 0.002717 -0.006592 -0.015291 0.018607 3C 3s 0.027298 0.006871 -0.062010 0.140556 0.313070 -0.065031 3C 4s -0.056408 -0.271656 0.265784 -0.146243 -1.377574 0.078064 3C 5s -0.597413 -0.057107 0.293879 0.322241 1.119462 -1.176432 3C 1pz 0.038823 -0.012310 -0.031081 0.085875 0.077406 -0.055353 3C 1px -0.113413 0.035985 0.042548 -0.117822 -0.010190 0.006766 3C 1py -0.054761 0.022308 0.033212 -0.084108 -0.062803 -0.028911 3C 2pz 0.319439 -0.324495 0.106901 0.016173 -1.107468 0.560203 3C 2px 0.184162 -0.175885 0.142218 0.207117 -0.567975 0.334085 3C 2py 0.054293 0.086627 -0.196367 0.117006 0.678694 -0.030714 3C 3pz -0.104144 -0.036584 0.034750 0.007337 0.087023 -0.134884 3C 3px -0.012912 0.100307 0.113123 0.133166 0.065091 -0.019673 3C 3py 0.197642 0.031998 -0.053720 -0.044323 -0.229235 0.406762 3C 1dz2 -0.162753 0.068870 0.068049 -0.243248 -0.076470 0.041393 3C 1dxz 0.156888 -0.064481 -0.061908 0.165135 0.030686 -0.001960 3C 1dyz 0.026916 -0.035410 -0.011951 0.074359 0.045129 -0.144760 3C 1dx2y2 0.058694 -0.017626 -0.021021 0.043729 0.083192 -0.026991 3C 1dxy -0.128450 0.104266 0.034393 -0.123195 -0.020153 -0.008184 3C 2dz2 0.284260 -0.188306 -0.052865 0.274920 -0.120855 0.201509 3C 2dxz -0.011125 -0.006938 0.063492 -0.118167 -0.370145 0.263653 3C 2dyz 0.046277 0.043737 -0.067695 0.100749 0.303319 0.082050 3C 2dx2y2 -0.062657 0.119183 -0.067752 -0.026772 0.147962 -0.057182 3C 2dxy -0.097612 0.008484 -0.056461 -0.149474 0.187499 -0.072909 3C 1f0 -0.035042 -0.015721 -0.062976 -0.097268 -0.114639 0.118067 3C 1f+1 0.079952 -0.051131 0.017902 0.129678 -0.041418 -0.018819 3C 1f-1 0.129771 -0.059614 -0.092883 0.056164 -0.041260 0.112124 3C 1f+2 0.093099 -0.012865 0.015813 0.098738 -0.020840 0.034647 3C 1f-2 -0.108309 0.076372 0.134853 -0.111242 -0.010056 0.071632 3C 1f+3 -0.081462 0.054719 0.089459 -0.081185 -0.104050 0.034448 3C 1f-3 -0.024648 0.044028 -0.066712 0.018872 0.154631 -0.131199 4C 1s -0.001599 0.000585 0.001170 -0.001594 0.000666 -0.004185 4C 2s -0.005504 0.001253 0.004188 -0.003311 0.000523 -0.015153 4C 3s 0.063283 -0.053323 -0.078481 -0.100418 -0.192882 0.075786 4C 4s -0.289485 0.080936 0.233948 0.731191 0.551478 -0.523974 4C 5s -0.014519 0.184297 -0.323912 0.039881 0.499647 0.131114 4C 1pz -0.036638 -0.044644 0.016127 0.012606 -0.134188 -0.133847 4C 1px -0.014237 0.014331 -0.007957 0.037324 -0.056732 -0.062829 4C 1py 0.001618 0.002907 -0.014715 0.010947 0.005685 -0.022870 4C 2pz 0.522030 0.341613 0.130423 -0.029847 0.492260 1.485346 4C 2px -0.081619 -0.344796 -0.426471 -0.184577 0.210323 0.342414 4C 2py 0.157099 -0.026402 -0.051357 -0.075363 0.037879 0.647761 4C 3pz -0.088114 -0.246431 0.195766 1.341773 -1.039855 -1.392827 4C 3px -0.117594 -0.919867 -0.047242 -0.138202 -0.115501 -0.185969 4C 3py 0.013626 -0.521401 0.042510 0.673005 -0.794967 -0.705132 4C 1dz2 0.122915 0.126936 0.009607 0.007038 0.144182 0.198645 4C 1dxz -0.030123 -0.079611 -0.061555 -0.035535 0.086740 0.171064 4C 1dyz -0.085348 -0.090946 -0.038808 -0.028802 -0.075015 -0.047514 4C 1dx2y2 -0.034604 -0.044937 -0.147464 -0.062067 0.196652 0.169065 4C 1dxy 0.146154 0.136243 0.174548 0.005062 0.026602 0.023771 4C 2dz2 -0.116122 0.033224 0.320260 0.119933 -0.512095 -0.865498 4C 2dxz -0.396643 -0.566815 -0.750947 -0.234373 -0.427123 -0.827971 4C 2dyz -0.071440 -0.162044 -0.261935 0.035585 -0.022301 -0.292972 4C 2dx2y2 0.009500 -0.057860 0.015672 0.070242 0.290191 0.392828 4C 2dxy -0.108414 0.044042 -0.126860 0.108956 0.066200 -0.009802 4C 1f0 0.132600 0.243680 0.201761 0.093818 0.047094 0.021707 4C 1f+1 -0.117358 -0.207796 -0.249020 -0.126096 0.033559 -0.052564 4C 1f-1 -0.046067 -0.150864 -0.116993 -0.031557 -0.079424 0.007048 4C 1f+2 -0.001939 -0.044682 -0.139684 -0.062081 0.231079 0.238942 4C 1f-2 0.041232 0.096811 0.124068 0.019321 -0.041247 0.031544 4C 1f+3 0.092328 0.228913 0.247153 0.031996 -0.051143 0.003612 4C 1f-3 -0.010051 0.053349 0.103399 0.005106 -0.137253 -0.175732 5C 1s 0.000662 0.000969 -0.001210 -0.000033 0.005202 0.000475 5C 2s 0.001363 0.003094 -0.003201 0.000811 0.018388 0.000059 5C 3s -0.127794 0.081520 0.031771 -0.188534 -0.192281 -0.107305 5C 4s 0.356736 -0.345017 -0.104377 0.804836 0.968043 0.204757 5C 5s 0.085383 0.129042 0.076434 -0.772361 -0.338614 0.599128 5C 1pz 0.010181 -0.010787 -0.012484 -0.011181 0.003958 0.007435 5C 1px -0.021357 0.027404 0.031014 0.011491 0.010638 0.006106 5C 1py 0.053617 -0.035597 -0.003044 0.010631 -0.123748 0.127468 5C 2pz -0.173817 -0.035441 0.233673 -0.186432 -0.532428 0.050200 5C 2px 0.506861 -0.284336 -0.044998 0.425518 -0.295003 0.111378 5C 2py -0.151037 0.341155 -0.237462 0.056977 1.361769 -0.532984 5C 3pz -0.439630 0.208007 0.258567 -0.033965 0.483059 -0.357022 5C 3px 0.179586 -0.684069 -0.266660 0.045365 0.473663 -0.769929 5C 3py 0.568550 -0.175670 -0.350997 -0.086538 -1.156485 0.590790 5C 1dz2 0.034926 0.039377 -0.003930 0.115588 0.229276 -0.216815 5C 1dxz -0.239466 0.030387 0.032267 -0.148732 0.072507 -0.076887 5C 1dyz 0.043376 -0.035889 -0.024210 -0.024089 -0.069353 0.050799 5C 1dx2y2 -0.062137 0.031897 -0.019094 -0.038105 0.174072 -0.115872 5C 1dxy -0.158596 0.060510 0.034030 -0.075688 0.002469 0.077465 5C 2dz2 -0.045279 -0.039604 -0.036682 -0.224480 -0.241732 0.052378 5C 2dxz -0.092755 0.317153 0.013085 -0.207800 0.107109 -0.029803 5C 2dyz 0.168712 -0.040287 -0.019191 0.313476 -0.006980 -0.045724 5C 2dx2y2 0.662392 -0.472842 0.042143 0.795408 -0.760394 0.517676 5C 2dxy -0.375146 -0.007652 0.219596 -0.486433 -0.441191 0.121290 5C 1f0 0.199613 -0.087758 -0.066861 0.192382 0.131413 -0.019441 5C 1f+1 -0.220420 0.139154 0.001077 -0.199689 0.085638 -0.048153 5C 1f-1 -0.029821 0.017011 0.011583 -0.108978 -0.164324 0.169175 5C 1f+2 -0.032082 0.054352 0.003166 -0.092704 -0.018509 0.058606 5C 1f-2 0.171483 -0.117381 -0.044903 0.144603 -0.101166 0.103729 5C 1f+3 0.210005 -0.076176 -0.134314 0.191123 0.143854 -0.139918 5C 1f-3 0.125024 -0.075006 -0.077370 0.151689 -0.010616 -0.070398 6C 1s -0.000314 -0.000347 -0.000506 0.000480 -0.005467 -0.001098 6C 2s -0.000432 -0.001754 -0.000950 0.002584 -0.018921 -0.001473 6C 3s 0.125843 -0.036594 0.015596 -0.195459 0.167789 0.152402 6C 4s -0.375004 0.047799 -0.053379 0.844507 -0.835027 -0.241922 6C 5s -0.063554 0.037090 0.110290 -0.793041 0.282010 -0.360011 6C 1pz 0.010222 -0.010361 0.012283 0.010160 0.004130 -0.008103 6C 1px -0.019916 0.030218 -0.032337 -0.011932 0.007296 -0.003520 6C 1py 0.052829 -0.045777 0.008273 0.000205 -0.123238 0.164106 6C 2pz -0.163999 -0.088499 -0.173409 0.236038 -0.537391 0.108442 6C 2px 0.506963 -0.317535 0.095835 -0.382999 -0.352533 0.128002 6C 2py -0.157207 0.443046 0.108456 -0.190296 1.390688 -0.678175 6C 3pz -0.411637 0.347564 -0.229407 0.014520 0.399566 -0.799292 6C 3px 0.186626 -0.580127 0.317495 -0.088732 0.445552 -1.070838 6C 3py 0.509649 -0.468595 0.344816 0.157419 -0.992275 1.300451 6C 1dz2 -0.035096 -0.055545 -0.001249 0.132411 -0.220001 0.241577 6C 1dxz 0.240701 -0.039291 0.043715 -0.140528 -0.082432 0.074029 6C 1dyz -0.041451 0.034714 -0.028974 -0.031664 0.068130 -0.025832 6C 1dx2y2 0.060389 -0.040815 -0.004795 -0.017519 -0.182204 0.101099 6C 1dxy 0.158384 -0.066462 0.046060 -0.075180 -0.008024 -0.080647 6C 2dz2 0.051871 0.100293 -0.040944 -0.231097 0.206980 -0.027591 6C 2dxz 0.097499 -0.283620 0.026977 -0.200432 -0.130667 0.153330 6C 2dyz -0.164509 0.069624 -0.026260 0.310388 0.023208 -0.074501 6C 2dx2y2 -0.676547 0.432063 -0.047473 0.694573 0.857055 -0.765114 6C 2dxy 0.365039 -0.000923 0.191241 -0.520752 0.419527 -0.325152 6C 1f0 0.195683 -0.090693 0.055922 -0.205722 0.117459 -0.047283 6C 1f+1 -0.226631 0.141071 -0.017871 0.189989 0.108578 -0.061814 6C 1f-1 -0.029074 0.015174 -0.007659 0.123765 -0.158039 0.193229 6C 1f+2 -0.030937 0.053964 -0.006638 0.095583 -0.009659 0.074803 6C 1f-2 0.174447 -0.114485 0.052251 -0.135579 -0.109867 0.121973 6C 1f+3 0.205225 -0.091014 0.131788 -0.207721 0.140914 -0.188928 6C 1f-3 0.125480 -0.064331 0.089462 -0.149738 -0.017620 -0.060923 7C 1s 0.001379 -0.000545 0.001041 -0.001616 -0.000647 0.004678 7C 2s 0.004669 -0.001705 0.003447 -0.003594 -0.000217 0.016473 7C 3s -0.033507 0.132149 -0.121285 -0.107219 0.138825 -0.197049 7C 4s 0.160544 -0.495496 0.351568 0.731055 -0.309948 0.935691 7C 5s 0.079320 0.039000 -0.251527 0.098318 -0.565553 -0.472379 7C 1pz -0.030990 -0.030873 0.007297 0.001103 -0.127378 -0.084196 7C 1px -0.015315 0.013131 0.020281 -0.027834 -0.058157 -0.048744 7C 1py 0.000197 0.000796 0.015870 -0.012420 0.007431 -0.006011 7C 2pz 0.472048 0.192272 -0.289157 -0.028030 0.425653 1.214731 7C 2px -0.103976 -0.380028 0.374988 0.137469 0.244342 0.301803 7C 2py 0.123005 -0.124001 0.012116 0.075520 0.033615 0.555093 7C 3pz -0.016193 0.050040 0.027441 -1.198614 -1.190316 -0.936557 7C 3px -0.094390 -0.824786 0.044820 0.130213 -0.087970 -0.075935 7C 3py 0.057769 -0.343899 0.085727 -0.587299 -0.847526 -0.343720 7C 1dz2 -0.115917 -0.101242 0.038053 0.023674 -0.131756 -0.176262 7C 1dxz 0.030093 0.078380 -0.021586 -0.016358 -0.097920 -0.176437 7C 1dyz 0.087794 0.091366 -0.049750 -0.036916 0.065801 0.058826 7C 1dx2y2 0.048535 0.066276 -0.104677 -0.033721 -0.213622 -0.146929 7C 1dxy -0.151510 -0.133035 0.164781 0.002746 -0.007640 -0.003119 7C 2dz2 0.097968 -0.047899 0.169485 0.060189 0.479307 0.567420 7C 2dxz 0.441575 0.638215 -0.887376 -0.261172 0.275609 0.504853 7C 2dyz 0.078183 0.154146 -0.268421 0.042255 -0.027435 0.076271 7C 2dx2y2 -0.037727 -0.049311 0.114068 0.089864 -0.209431 -0.089023 7C 2dxy 0.107267 -0.058563 -0.125425 0.106382 -0.039406 0.055630 7C 1f0 0.131822 0.218941 -0.187740 -0.091047 0.009266 0.004366 7C 1f+1 -0.128638 -0.222034 0.233593 0.112434 0.086906 -0.000750 7C 1f-1 -0.052673 -0.155461 0.124203 0.034549 -0.055152 0.028656 7C 1f+2 -0.010349 -0.044308 0.080789 0.032653 0.241114 0.182013 7C 1f-2 0.048720 0.104689 -0.112097 -0.019024 -0.057999 0.031821 7C 1f+3 0.099466 0.222323 -0.227169 -0.011327 -0.080891 -0.006045 7C 1f-3 -0.002319 0.061565 -0.067033 0.008538 -0.138700 -0.123278 8C 1s -0.002109 0.000145 0.001076 -0.002399 0.004047 -0.004589 8C 2s -0.006934 0.001388 0.002696 -0.007901 0.015230 -0.015753 8C 3s -0.025763 -0.051882 -0.034166 0.165810 -0.306861 0.023687 8C 4s 0.055561 0.426297 0.106562 -0.268894 1.390680 -0.190884 8C 5s 0.528818 -0.301554 0.217110 0.380321 -0.939428 1.866404 8C 1pz 0.036957 -0.003310 0.027124 -0.089974 0.073482 -0.041787 8C 1px -0.113174 0.041434 -0.046723 0.117639 -0.001564 0.027179 8C 1py -0.054771 0.008843 -0.026093 0.089411 -0.058936 -0.060878 8C 2pz 0.330897 -0.390243 -0.012853 0.088657 -1.132200 0.700363 8C 2px 0.188030 -0.198221 -0.091238 -0.138384 -0.599591 0.424059 8C 2py 0.048539 0.181071 0.124805 -0.174791 0.684241 -0.105540 8C 3pz -0.090050 0.012256 -0.023103 -0.013310 0.064309 -0.201212 8C 3px -0.001754 0.130185 -0.105041 -0.131401 0.035246 -0.067241 8C 3py 0.186298 -0.038044 0.022551 0.055354 -0.195345 0.569618 8C 1dz2 0.159652 -0.051446 0.067174 -0.242324 0.057189 -0.028771 8C 1dxz -0.158900 0.072169 -0.064288 0.170396 -0.021659 0.006232 8C 1dyz -0.025493 0.039189 -0.018977 0.077996 -0.037307 0.179540 8C 1dx2y2 -0.058954 0.033738 -0.017982 0.055588 -0.077579 0.085365 8C 1dxy 0.129022 -0.103531 0.033681 -0.127824 0.009375 0.013835 8C 2dz2 -0.286824 0.164346 -0.060342 0.253614 0.153128 -0.252585 8C 2dxz 0.011331 0.013498 0.040252 -0.157553 0.365605 -0.315280 8C 2dyz -0.048149 -0.098480 -0.034031 0.124030 -0.299437 -0.100307 8C 2dx2y2 0.067294 -0.141676 -0.048620 -0.013465 -0.163630 0.090158 8C 2dxy 0.100744 -0.029970 -0.033061 -0.123260 -0.207094 0.097617 8C 1f0 -0.034511 -0.002837 0.065658 0.107521 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0.004859 34O 1dx2y2 -0.004969 0.005807 -0.003247 0.003093 0.000578 -0.007888 34O 1dxy -0.005501 -0.000866 -0.006901 0.003952 -0.005382 0.005322 34O 2dz2 -0.031989 0.018465 -0.023263 0.038034 -0.018291 0.011153 34O 2dxz 0.227843 -0.132775 0.065949 -0.272926 0.049053 0.057655 34O 2dyz 0.031754 -0.014760 -0.003435 -0.030725 -0.067927 0.053224 34O 2dx2y2 0.146836 -0.072112 0.064274 -0.103075 -0.050205 -0.052243 34O 2dxy 0.168491 -0.070954 0.114064 -0.130813 0.042757 -0.186599 34O 1f0 0.033715 -0.013415 0.006726 -0.026421 -0.006037 0.003603 34O 1f+1 0.006565 -0.002783 -0.000198 0.003743 0.000825 -0.007488 34O 1f-1 0.000458 -0.000253 0.003152 0.004874 -0.011867 0.004089 34O 1f+2 -0.043682 0.016379 -0.010623 0.036784 0.009685 -0.023288 34O 1f-2 -0.008597 0.006571 -0.001805 0.011371 -0.001852 -0.014537 34O 1f+3 0.008284 0.001650 0.009122 -0.005705 0.010537 -0.024290 34O 1f-3 0.035076 -0.018029 0.010389 -0.015601 -0.021298 -0.005649 35O 1s 0.010959 -0.002821 0.004207 -0.008427 -0.002434 0.006398 35O 2s 0.038194 -0.010328 0.015655 -0.029122 -0.003136 0.024727 35O 3s -0.297173 0.084165 -0.135002 0.230522 -0.080494 -0.253906 35O 4s 0.547209 -0.193912 0.352230 -0.428928 0.636448 0.752061 35O 5s -0.714008 -0.067035 0.221525 -0.067644 -0.503384 -0.421475 35O 1pz -0.060314 -0.251007 0.261154 0.061015 0.012532 0.174398 35O 1px 0.040689 0.025902 -0.066552 0.007821 0.128740 0.052759 35O 1py 0.106491 0.001184 -0.016738 0.005721 0.029847 0.068955 35O 2pz 0.177391 0.603721 -0.636691 -0.179054 0.012124 -0.334828 35O 2px -0.068283 -0.055320 0.201740 -0.067036 -0.003743 0.067508 35O 2py -0.232719 -0.090896 0.114993 -0.038547 0.068233 -0.061748 35O 3pz 0.062165 -0.384246 0.023639 0.139683 0.290274 0.647484 35O 3px 0.042252 -0.167493 -0.091713 -0.055851 -0.016821 0.274254 35O 3py 0.230282 -0.281604 0.023908 0.141150 0.248925 0.325788 35O 1dz2 0.002169 0.003886 -0.004593 0.004180 0.004152 -0.005187 35O 1dxz -0.004307 -0.001488 0.001781 0.004866 0.002051 -0.002479 35O 1dyz -0.000564 0.001456 -0.007607 0.001868 -0.005386 -0.005267 35O 1dx2y2 -0.005534 -0.006625 0.012498 0.001783 -0.003125 -0.000527 35O 1dxy 0.002695 0.013629 -0.010195 0.001372 -0.012329 -0.012555 35O 2dz2 0.023652 0.062667 -0.056170 -0.010339 -0.032834 -0.083327 35O 2dxz 0.120036 0.252416 -0.250796 -0.093445 0.006899 -0.089855 35O 2dyz 0.064863 0.141940 -0.161102 -0.073231 -0.043497 -0.072431 35O 2dx2y2 0.060729 0.083751 -0.078742 0.001904 -0.091611 0.031017 35O 2dxy -0.083065 -0.146373 0.150880 0.024907 0.110170 0.025813 35O 1f0 0.012459 0.024351 -0.019658 -0.007161 -0.008988 -0.020505 35O 1f+1 -0.003737 -0.001233 0.000493 0.004492 -0.019960 -0.010292 35O 1f-1 -0.007812 -0.007252 0.010095 0.003847 0.008507 -0.000511 35O 1f+2 0.000139 -0.001229 -0.003296 0.001121 -0.011036 0.018981 35O 1f-2 -0.004358 -0.014364 0.017514 0.007994 0.023101 0.024901 35O 1f+3 0.019970 0.026521 -0.032062 -0.004334 -0.035085 -0.016266 35O 1f-3 -0.010584 -0.020345 0.020266 0.004837 0.002915 0.005626 510 511 512 513 514 515 3.40967 3.44463 3.45432 3.50548 3.50838 3.51118 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000374 -0.008365 -0.000803 0.003174 -0.006546 -0.001733 0Cu 2s 0.000163 -0.001003 -0.000309 0.001587 -0.002127 -0.000057 0Cu 3s -0.004811 -0.116134 -0.011500 0.046152 -0.093293 -0.023844 0Cu 4s 0.005350 0.131650 0.015964 -0.060033 0.107873 0.022998 0Cu 5s -0.096757 0.473843 -0.002777 0.042006 0.000763 0.054158 0Cu 6s 0.043650 0.077585 0.044012 0.045103 -0.141136 -0.036116 0Cu 1pz -0.008295 0.008022 -0.004521 -0.004683 0.007071 0.006449 0Cu 1px -0.004308 -0.020366 -0.002483 -0.001830 0.000933 0.003164 0Cu 1py -0.001326 -0.008397 0.000762 0.000988 0.005637 -0.004325 0Cu 2pz 0.033447 -0.031875 0.018550 0.017706 -0.032572 -0.024603 0Cu 2px 0.017027 0.079223 0.009975 0.007226 -0.005761 -0.013182 0Cu 2py 0.005405 0.033176 -0.002484 -0.003639 -0.022091 0.022342 0Cu 3pz -0.067644 0.054263 -0.036046 -0.022142 0.086738 0.041921 0Cu 3px -0.030200 -0.122349 -0.019518 -0.011038 0.023909 0.028678 0Cu 3py -0.011627 -0.058662 0.001740 0.001716 0.042165 -0.073708 0Cu 1dz2 -0.017409 0.008122 0.067083 -0.112760 -0.028578 -0.014534 0Cu 1dxz -0.005484 -0.003166 -0.020960 -0.058871 0.026313 -0.038231 0Cu 1dyz 0.025815 -0.009626 0.135686 0.020420 0.027662 -0.027964 0Cu 1dx2y2 -0.010052 -0.009557 0.021832 -0.084188 0.042940 -0.006082 0Cu 1dxy 0.009223 0.006311 0.051590 -0.017705 -0.018607 -0.054130 0Cu 2dz2 0.018950 -0.014001 -0.077847 0.157212 0.047912 0.011610 0Cu 2dxz 0.008566 0.001917 0.026689 0.082049 -0.047622 0.057953 0Cu 2dyz -0.048967 0.013154 -0.148667 -0.044364 -0.030904 0.017785 0Cu 2dx2y2 0.014240 0.017972 -0.025122 0.116015 -0.059684 0.004011 0Cu 2dxy -0.018800 -0.005025 -0.055011 0.019965 0.032349 0.080164 0Cu 3dz2 0.108682 -0.001657 0.044799 -0.079179 -0.055002 0.009219 0Cu 3dxz -0.020148 -0.003482 -0.015163 0.002523 0.067858 -0.026797 0Cu 3dyz 0.314846 -0.029331 0.118401 -0.010794 -0.041150 0.044099 0Cu 3dx2y2 0.033776 -0.011481 0.025389 -0.036979 0.008234 0.021554 0Cu 3dxy 0.126388 -0.018982 0.051993 -0.030274 -0.033738 -0.070954 0Cu 4pz 0.297706 0.083735 -0.023657 -0.089428 0.182328 -0.348719 0Cu 4px 0.083250 -0.176163 0.033952 -0.036665 0.061806 -0.078337 0Cu 4py 0.085592 0.114766 -0.103629 0.134795 -0.320099 -0.201123 0Cu 4dz2 0.373236 0.057576 0.090911 0.226216 0.147328 -0.089291 0Cu 4dxz -0.060029 0.248392 -0.178155 0.173747 -0.262439 0.082284 0Cu 4dyz 0.842125 -0.145385 0.451364 0.015501 -0.143030 -0.201460 0Cu 4dx2y2 0.107783 -0.286229 0.154530 0.221605 -0.136368 -0.009464 0Cu 4dxy 0.361742 -0.069207 0.224147 0.068501 0.013185 0.302383 0Cu 1f0 -0.000141 -0.000006 -0.001463 -0.002167 0.001862 -0.001125 0Cu 1f+1 0.000730 -0.000128 0.002350 0.001733 0.003784 0.002063 0Cu 1f-1 -0.003365 0.000118 -0.002391 -0.001374 0.001041 -0.000131 0Cu 1f+2 0.001588 -0.001560 -0.000684 -0.004658 0.001018 0.000666 0Cu 1f-2 0.002047 -0.000476 0.003699 0.001969 -0.000962 0.001177 0Cu 1f+3 -0.001231 -0.000225 0.000560 0.002076 0.001750 0.003283 0Cu 1f-3 -0.001506 -0.000085 -0.002891 -0.002081 0.002837 -0.003883 1Cu 1s -0.000827 -0.007994 0.000170 0.001959 0.006714 0.002699 1Cu 2s 0.000019 -0.000772 0.000134 0.001240 0.002271 0.000628 1Cu 3s -0.011247 -0.110665 0.002539 0.028927 0.095835 0.038038 1Cu 4s 0.014833 0.123785 -0.005323 -0.040452 -0.112231 -0.042833 1Cu 5s -0.105937 0.485626 0.016652 0.043921 0.017176 -0.023332 1Cu 6s 0.106773 0.086869 -0.044065 0.017798 0.144049 0.046810 1Cu 1pz 0.008034 -0.008118 -0.004963 0.003589 0.006268 0.004257 1Cu 1px 0.007318 0.021350 -0.001504 0.001068 0.001744 0.003304 1Cu 1py -0.002450 0.008228 0.000722 -0.000268 0.004204 -0.005986 1Cu 2pz -0.033694 0.032287 0.020237 -0.013468 -0.029391 -0.016105 1Cu 2px -0.029519 -0.083245 0.006121 -0.004019 -0.009024 -0.013850 1Cu 2py 0.009247 -0.032614 -0.002304 0.000198 -0.016570 0.028525 1Cu 3pz 0.072344 -0.055364 -0.038190 0.014575 0.081354 0.029722 1Cu 3px 0.057476 0.130543 -0.013101 0.003639 0.030022 0.030851 1Cu 3py -0.014434 0.058089 0.001253 0.008125 0.034448 -0.080187 1Cu 1dz2 -0.036496 0.008622 -0.063079 -0.120736 0.027769 -0.011828 1Cu 1dxz -0.002042 -0.002883 0.023024 -0.065445 -0.025035 0.028448 1Cu 1dyz 0.025575 -0.003747 -0.135621 0.007140 -0.028279 0.019955 1Cu 1dx2y2 -0.009815 -0.010793 -0.020475 -0.083572 -0.045543 -0.014406 1Cu 1dxy 0.016565 0.009185 -0.051184 -0.029289 0.020567 0.053856 1Cu 2dz2 0.043621 -0.014153 0.072305 0.165507 -0.046812 0.022118 1Cu 2dxz 0.003944 0.001327 -0.029497 0.091731 0.046241 -0.042037 1Cu 2dyz -0.052816 0.006200 0.149157 -0.032800 0.031523 -0.015858 1Cu 2dx2y2 0.014648 0.020050 0.023572 0.114517 0.062880 0.023879 1Cu 2dxy -0.029639 -0.008323 0.054882 0.035124 -0.034437 -0.082357 1Cu 3dz2 0.105654 0.000423 -0.040115 -0.074481 0.055785 -0.021646 1Cu 3dxz -0.027798 -0.001683 0.013469 -0.000619 -0.069750 0.013162 1Cu 3dyz 0.336457 -0.023288 -0.111405 0.005507 0.041856 -0.056770 1Cu 3dx2y2 0.039936 -0.014605 -0.024818 -0.034636 -0.007287 -0.034653 1Cu 3dxy 0.154149 -0.017893 -0.050186 -0.035556 0.026516 0.055381 1Cu 4pz 0.018339 -0.075857 -0.038931 0.139506 0.181104 -0.392980 1Cu 4px -0.099446 0.151850 0.034516 0.063932 0.053160 -0.092112 1Cu 4py 0.129525 -0.091668 -0.103145 -0.108722 -0.344459 -0.258770 1Cu 4dz2 0.327032 0.068241 -0.084661 0.194745 -0.142204 0.184805 1Cu 4dxz -0.256883 0.264128 0.175516 0.195284 0.254987 -0.091368 1Cu 4dyz 0.983483 -0.129828 -0.425673 -0.059916 0.151060 0.325492 1Cu 4dx2y2 0.269175 -0.314006 -0.168656 0.205290 0.138111 0.047258 1Cu 4dxy 0.381679 -0.077101 -0.219521 0.085942 -0.035856 -0.274408 1Cu 1f0 0.000998 0.000042 -0.001610 0.002513 0.002143 -0.000155 1Cu 1f+1 -0.001480 0.000034 0.002467 -0.002234 0.003961 0.001545 1Cu 1f-1 0.003370 -0.000208 -0.002297 0.001330 0.001679 0.002344 1Cu 1f+2 -0.001692 0.001549 -0.000796 0.004600 0.001048 0.000623 1Cu 1f-2 -0.000778 0.000394 0.003813 -0.002505 -0.000406 0.000583 1Cu 1f+3 -0.000397 0.000181 0.000747 -0.002694 0.001610 0.003324 1Cu 1f-3 0.001118 0.000101 -0.002889 0.002618 0.003180 -0.002402 2C 1s 0.003558 0.001537 -0.001204 -0.004555 -0.000561 -0.009056 2C 2s 0.009670 0.003544 -0.003489 -0.009559 0.001273 -0.023352 2C 3s -0.162690 0.025833 0.047388 -0.246971 -0.310174 0.012124 2C 4s -0.128294 -1.095233 -0.221204 1.383554 1.254441 0.816886 2C 5s 0.750620 -1.152124 0.153062 -1.651849 -1.070829 0.130535 2C 1pz -0.102298 -0.067035 -0.006304 -0.032650 -0.095150 0.097332 2C 1px -0.025499 -0.021169 0.057776 -0.021649 -0.039091 0.016591 2C 1py -0.050413 0.035889 0.022912 -0.023135 -0.015871 -0.022752 2C 2pz -0.091522 -0.439595 -0.109593 0.430560 0.504575 -0.338292 2C 2px 0.053744 0.161860 -0.306218 0.106725 0.105663 -0.128794 2C 2py -0.337288 -1.086687 -0.247372 0.203745 0.331302 0.336715 2C 3pz 0.187722 -0.264796 0.115798 -0.255951 -0.062134 0.140805 2C 3px 0.056137 -0.004209 -0.246428 -0.084678 0.014889 0.110790 2C 3py 0.036355 -0.237723 -0.054989 -0.158155 -0.254758 -0.102882 2C 1dz2 -0.112932 -0.043715 0.004122 0.051790 0.006913 -0.022925 2C 1dxz -0.080031 -0.024822 -0.019415 0.028063 0.040282 -0.037261 2C 1dyz -0.084623 -0.086811 0.045328 -0.063929 -0.091227 0.070317 2C 1dx2y2 -0.011226 0.006548 0.062677 0.046245 -0.048379 -0.038746 2C 1dxy -0.028546 -0.048929 -0.112151 0.008811 -0.057595 0.044935 2C 2dz2 0.024872 -0.048970 0.061182 -0.071753 0.047618 -0.217149 2C 2dxz -0.080498 -0.209826 -0.200004 -0.105307 -0.085485 0.062896 2C 2dyz 0.072732 -0.086540 -0.188269 0.230502 0.292083 -0.171154 2C 2dx2y2 0.207433 0.501808 -0.087067 0.007310 0.103445 -0.145393 2C 2dxy 0.130523 0.213018 0.091412 0.130294 0.174814 -0.123564 2C 1f0 -0.019388 -0.100236 -0.078143 0.008970 -0.034845 0.002970 2C 1f+1 -0.026946 -0.151044 0.013001 0.054845 0.018691 0.016010 2C 1f-1 0.025663 0.073930 0.016532 -0.008803 0.016321 -0.046465 2C 1f+2 0.007414 0.023482 0.103021 0.010486 -0.031437 0.008115 2C 1f-2 0.011753 -0.019058 0.021656 0.052645 0.029592 0.060748 2C 1f+3 0.028093 0.032584 0.055754 -0.025032 -0.000298 -0.071482 2C 1f-3 -0.075154 -0.074570 0.078211 0.107449 0.079377 0.095007 3C 1s -0.001328 0.002188 -0.001562 0.006614 0.010009 0.000578 3C 2s -0.002020 0.005136 -0.004072 0.014598 0.025858 0.004145 3C 3s 0.074323 0.015491 -0.038973 0.275450 0.004943 -0.280105 3C 4s 0.340475 -1.209251 0.220826 -1.638251 -0.923923 1.055363 3C 5s -1.805096 -0.980432 0.052107 1.796237 -0.231268 -0.717177 3C 1pz 0.013992 0.038731 0.029750 0.024314 0.028453 -0.015889 3C 1px 0.054114 -0.018078 -0.056699 -0.013757 -0.029319 0.006335 3C 1py -0.078934 0.082803 0.012404 -0.038165 0.087029 0.098804 3C 2pz 0.478501 -1.084995 -0.170263 -0.243148 -0.309598 0.339999 3C 2px 0.345416 -0.595303 0.270924 -0.035798 0.033746 0.114868 3C 2py -0.227830 0.378503 -0.015861 0.439540 -0.359166 -0.424487 3C 3pz -0.170453 -0.218366 -0.078752 0.159971 0.082953 -0.212421 3C 3px -0.091272 -0.156836 0.244640 0.076885 0.012565 -0.124415 3C 3py 0.463151 0.196425 -0.010641 -0.263824 0.210505 -0.019070 3C 1dz2 -0.009618 0.011264 -0.091173 0.054732 -0.037087 0.075248 3C 1dxz -0.021570 0.020922 0.092863 0.040546 -0.016559 0.014489 3C 1dyz -0.118581 0.123780 0.056945 -0.065853 0.064560 0.088606 3C 1dx2y2 -0.146411 0.077699 0.039321 0.039495 -0.054147 -0.066794 3C 1dxy -0.015320 0.018494 0.010381 0.005371 0.044151 0.013607 3C 2dz2 0.155117 -0.355694 0.054559 -0.054735 -0.250007 -0.125125 3C 2dxz 0.208657 -0.421050 -0.167670 0.050241 -0.017909 -0.026751 3C 2dyz 0.052981 -0.054462 0.015705 0.287190 -0.174370 -0.294707 3C 2dx2y2 -0.108113 0.311020 0.048903 -0.101493 0.011529 0.060796 3C 2dxy -0.083389 0.150188 -0.225756 -0.030253 -0.192952 -0.026206 3C 1f0 0.087464 -0.124231 0.053070 -0.105414 -0.121993 -0.000070 3C 1f+1 0.031032 -0.064731 -0.008401 -0.090173 -0.079088 0.077087 3C 1f-1 0.000234 -0.064080 -0.000638 -0.046527 -0.044702 -0.052920 3C 1f+2 -0.003265 -0.013060 -0.095811 0.111816 0.120208 0.000441 3C 1f-2 0.039687 -0.002468 -0.060491 0.040057 0.010288 0.002915 3C 1f+3 0.068626 -0.085675 -0.101548 0.036006 0.065556 0.034941 3C 1f-3 -0.073443 0.151834 -0.009415 0.051408 0.005699 -0.013045 4C 1s -0.001594 0.001796 0.000440 -0.005587 -0.003779 -0.000657 4C 2s -0.004845 0.004113 0.001450 -0.017274 -0.013283 -0.000642 4C 3s 0.245958 0.415084 -0.035761 0.403588 0.558121 -0.285023 4C 4s -0.861600 -1.985600 0.246514 -1.412043 -2.456659 2.072562 4C 5s 0.810284 0.007968 0.049338 -0.353743 -0.246151 0.617039 4C 1pz 0.083651 0.142381 0.028845 -0.074036 -0.023929 -0.142280 4C 1px 0.023288 0.054166 -0.088415 -0.076969 -0.041634 -0.076544 4C 1py 0.037145 0.001674 -0.019711 -0.022198 -0.027673 0.001281 4C 2pz -0.289981 -1.399764 -0.226373 0.601067 0.350398 0.764734 4C 2px -0.127025 -0.344320 0.093574 0.510552 0.317449 0.540680 4C 2py -0.126690 -0.557333 -0.110513 0.113165 0.119521 -0.058202 4C 3pz 0.876228 -1.263056 0.007238 -1.510604 -1.305945 0.680926 4C 3px 0.170033 -0.282850 0.617621 -0.167009 -0.181823 0.042365 4C 3py 0.723900 -0.827966 0.273773 -0.935074 -0.343134 0.938399 4C 1dz2 0.005417 -0.178769 -0.085151 0.073782 0.042691 0.176528 4C 1dxz 0.037882 -0.092521 0.097750 0.014418 0.005467 0.057363 4C 1dyz -0.053650 0.040988 -0.022652 0.025960 0.041956 -0.077237 4C 1dx2y2 -0.032822 -0.080496 -0.015198 0.119127 0.087484 0.151353 4C 1dxy -0.022414 -0.015340 0.118869 0.068614 0.066599 0.013079 4C 2dz2 0.545906 1.047670 0.289996 -0.105809 -0.031596 -0.491554 4C 2dxz 0.412718 0.901519 -0.187926 0.270699 0.315704 -0.132715 4C 2dyz 0.429906 0.339714 0.126377 -0.264239 -0.188440 -0.000831 4C 2dx2y2 -0.599283 -1.015951 -0.033413 -0.115627 -0.442766 0.326073 4C 2dxy -0.128782 -0.361851 -0.294080 -0.060822 -0.208665 0.343556 4C 1f0 0.013429 -0.026980 -0.043973 -0.026069 0.000656 0.089058 4C 1f+1 0.057329 0.088482 0.040236 -0.125942 -0.030849 -0.133791 4C 1f-1 0.024098 0.020736 -0.029952 0.062302 0.033858 0.034411 4C 1f+2 -0.098687 -0.269617 0.005100 0.040256 -0.022085 0.194792 4C 1f-2 0.020470 -0.061322 0.105942 0.270771 0.164579 0.340016 4C 1f+3 0.014596 0.020733 0.030264 -0.223457 -0.127640 -0.309260 4C 1f-3 0.101056 0.153883 0.034384 0.119716 0.105648 0.118836 5C 1s 0.001191 0.001794 -0.001308 0.005709 0.000952 -0.003110 5C 2s 0.002322 0.004204 -0.004042 0.018190 0.001784 -0.011308 5C 3s -0.128652 0.453604 0.107117 -0.423020 0.240671 0.482857 5C 4s 0.141366 -2.119355 -0.409816 1.413803 -1.859174 -2.132463 5C 5s -0.454061 -0.027051 -0.111565 0.241761 -0.789168 0.027187 5C 1pz -0.037638 0.008516 -0.036198 0.039240 0.018246 -0.016414 5C 1px -0.016291 0.013573 0.091026 -0.063477 -0.074970 -0.022454 5C 1py 0.115177 -0.173250 0.010926 -0.137675 -0.176005 0.028756 5C 2pz 0.185118 -0.549317 0.044013 -0.209247 -0.051972 0.064201 5C 2px 0.108376 -0.399392 -0.157146 0.513713 0.614215 0.041093 5C 2py -0.508491 1.539881 -0.035768 0.992108 0.980327 -0.364179 5C 3pz -1.081142 -0.658746 0.188646 0.777023 -1.030576 -0.046481 5C 3px -0.910985 -0.347793 -0.458776 0.662737 -0.417251 -0.067216 5C 3py 1.725807 1.164261 -0.067649 -1.499402 0.862276 0.904966 5C 1dz2 -0.105637 0.163658 0.093883 0.141115 0.164428 -0.108227 5C 1dxz -0.009018 0.031661 -0.077520 0.074619 0.083428 -0.037574 5C 1dyz -0.054331 -0.035048 -0.073507 0.035817 -0.070571 -0.030957 5C 1dx2y2 0.005525 0.148928 -0.062422 0.032685 0.111447 0.007576 5C 1dxy 0.030657 0.013929 0.094763 0.019611 0.009072 -0.029110 5C 2dz2 -0.065712 0.263205 -0.147273 -0.296272 -0.080277 0.408518 5C 2dxz -0.314398 0.775996 0.236593 0.187407 0.435548 0.170489 5C 2dyz 0.292387 -0.056411 0.184907 -0.111609 0.335092 0.152730 5C 2dx2y2 0.757776 -1.626138 0.070768 0.383696 -0.177625 -0.305578 5C 2dxy 0.516406 -0.797221 -0.288414 -0.483671 -0.624368 0.058009 5C 1f0 -0.073420 0.104964 0.033284 0.022989 0.018029 0.045671 5C 1f+1 -0.057873 0.114356 0.029565 -0.315533 -0.311890 0.099868 5C 1f-1 0.095300 -0.198755 -0.065291 -0.102443 -0.246888 0.055065 5C 1f+2 0.046909 0.010537 -0.116127 0.318327 0.314218 -0.114766 5C 1f-2 0.059411 -0.196897 0.041538 -0.185987 -0.291438 -0.004845 5C 1f+3 -0.174696 0.180821 -0.018975 -0.063698 -0.047397 0.044247 5C 1f-3 -0.002979 -0.074768 -0.026070 -0.179292 -0.135611 0.051188 6C 1s 0.000651 0.001645 0.001098 0.005241 -0.000748 0.004414 6C 2s 0.001285 0.003709 0.003267 0.016527 -0.001124 0.015679 6C 3s -0.063273 0.463649 -0.077978 -0.353475 -0.262328 -0.643387 6C 4s 0.002783 -2.165844 0.288720 1.116986 1.943114 2.746536 6C 5s -0.649578 -0.027074 0.101420 0.223217 0.782809 0.299381 6C 1pz 0.038039 -0.006032 -0.034016 -0.037160 0.012006 -0.029226 6C 1px 0.015256 -0.018925 0.090224 0.068584 -0.058714 -0.014862 6C 1py -0.055988 0.171581 0.008847 0.133114 -0.167762 0.047004 6C 2pz -0.168597 0.538845 0.044206 0.186382 -0.010113 0.101373 6C 2px -0.054355 0.399683 -0.139115 -0.496663 0.507607 -0.038185 6C 2py 0.289639 -1.523915 -0.027809 -0.926185 0.916332 -0.501582 6C 3pz 0.844334 0.656697 0.235279 -0.739055 -1.035291 -0.643189 6C 3px 0.552077 0.397518 -0.426424 -0.668457 -0.455178 -0.481069 6C 3py -1.364219 -1.184746 -0.154661 1.337532 0.895562 1.928468 6C 1dz2 -0.011733 0.166657 -0.097110 0.122447 -0.165593 0.133212 6C 1dxz 0.018682 0.027720 0.074568 0.072097 -0.082835 0.059119 6C 1dyz -0.069579 -0.038069 0.071919 0.033374 0.075428 0.064825 6C 1dx2y2 0.045299 0.143414 0.064477 0.039331 -0.109009 -0.030128 6C 1dxy -0.002124 0.019600 -0.095366 0.007371 -0.009374 0.027322 6C 2dz2 -0.076851 0.255032 0.167018 -0.220621 0.058972 -0.505789 6C 2dxz -0.267375 0.791716 -0.225318 0.183736 -0.402648 -0.225663 6C 2dyz 0.285820 -0.041977 -0.179376 -0.105175 -0.324016 -0.246104 6C 2dx2y2 0.501211 -1.608233 -0.110156 0.313286 0.226962 0.513923 6C 2dxy 0.436292 -0.815502 0.286672 -0.429875 0.547604 -0.094276 6C 1f0 0.064447 -0.100855 0.032319 -0.023876 0.002733 0.041427 6C 1f+1 0.034454 -0.117106 0.020844 0.296803 -0.280594 0.166288 6C 1f-1 -0.022910 0.198426 -0.062671 0.098619 -0.251459 0.047078 6C 1f+2 -0.019004 -0.007594 -0.108413 -0.303888 0.299905 -0.178172 6C 1f-2 -0.012758 0.196209 0.040314 0.179077 -0.263158 0.005284 6C 1f+3 0.109557 -0.174470 -0.023934 0.050548 -0.038819 0.056631 6C 1f-3 -0.024378 0.076919 -0.031605 0.170516 -0.137228 0.086727 7C 1s 0.000356 0.001858 0.000009 -0.005672 0.003934 -0.000234 7C 2s 0.002169 0.004340 -0.000125 -0.017369 0.013783 -0.002343 7C 3s 0.189424 0.414847 0.031579 0.365644 -0.573050 0.401180 7C 4s -0.535821 -1.972101 -0.243227 -1.133582 2.508443 -2.525308 7C 5s 0.668405 0.004499 -0.025124 -0.239763 0.215511 -0.986543 7C 1pz -0.136872 -0.144111 0.016824 0.088471 -0.022050 -0.122785 7C 1px -0.051924 -0.059572 -0.098364 0.106287 -0.062515 -0.125202 7C 1py -0.044245 -0.003052 -0.024900 0.026796 -0.033088 0.000453 7C 2pz 0.915745 1.419300 -0.100510 -0.659419 0.337291 0.621572 7C 2px 0.265978 0.357033 0.169142 -0.758583 0.480360 0.856003 7C 2py 0.398118 0.571998 -0.048372 -0.149902 0.157513 -0.010594 7C 3pz -1.443141 1.234250 0.002617 1.371873 -1.335407 1.635114 7C 3px -0.217249 0.297315 0.626524 0.149416 -0.152960 0.284070 7C 3py -0.988535 0.811486 0.278307 0.780318 -0.339030 1.619400 7C 1dz2 -0.080045 -0.179356 0.074298 0.099945 -0.041859 -0.178931 7C 1dxz -0.046141 -0.100151 -0.102741 0.017446 -0.006245 -0.086833 7C 1dyz -0.030685 0.039097 0.020230 0.016732 -0.044982 0.097574 7C 1dx2y2 -0.109876 -0.085969 0.009797 0.133757 -0.084437 -0.110061 7C 1dxy -0.024010 -0.010038 -0.122905 0.067270 -0.071075 0.009097 7C 2dz2 0.875395 1.063470 -0.211058 -0.252690 0.088037 0.661344 7C 2dxz 0.734917 0.913853 0.220883 0.379334 -0.420826 0.046998 7C 2dyz 0.517087 0.346029 -0.074013 -0.277455 0.206466 -0.049299 7C 2dx2y2 -0.727052 -1.031087 -0.033403 -0.055650 0.431948 -0.486967 7C 2dxy -0.100972 -0.361966 0.263554 0.095155 0.139297 -0.558555 7C 1f0 -0.016649 0.014145 -0.045764 0.011178 0.001031 0.100798 7C 1f+1 -0.059275 -0.075879 0.024970 0.139309 -0.030944 -0.089655 7C 1f-1 -0.013141 -0.017266 -0.029460 -0.046169 0.021588 -0.010940 7C 1f+2 0.205334 0.277905 0.014601 -0.036417 -0.042721 0.164235 7C 1f-2 -0.007916 0.060285 0.127675 -0.348741 0.202956 0.384159 7C 1f+3 -0.024529 -0.031810 0.015796 0.280388 -0.150281 -0.348365 7C 1f-3 -0.174303 -0.166628 0.028067 -0.103701 0.089413 0.034450 8C 1s -0.003449 0.002157 0.001446 0.006584 -0.009459 0.000364 8C 2s -0.008961 0.005113 0.003925 0.014889 -0.024497 -0.002473 8C 3s 0.082850 0.008922 0.027211 0.234144 0.009863 0.347482 8C 4s 0.325220 -1.178445 -0.180920 -1.471438 0.818192 -1.334835 8C 5s -1.192604 -1.003705 -0.136785 1.665413 0.298482 1.679163 8C 1pz -0.032985 -0.038427 0.029087 -0.020336 0.026860 -0.010346 8C 1px -0.047235 0.020843 -0.056780 0.007538 -0.026976 0.011276 8C 1py 0.056758 -0.084257 0.008060 0.023498 0.089599 0.119767 8C 2pz -0.243285 1.087935 -0.164902 0.188007 -0.301580 0.323527 8C 2px -0.196575 0.560910 0.277382 0.039056 0.032313 0.122064 8C 2py 0.217546 -0.366910 0.001390 -0.370203 -0.385636 -0.560629 8C 3pz 0.105214 0.225109 -0.067689 -0.132115 0.077313 -0.330052 8C 3px 0.070525 0.141930 0.250935 -0.046686 0.016669 -0.194648 8C 3py -0.261892 -0.202103 -0.024518 0.263544 0.214302 0.164787 8C 1dz2 -0.023180 0.012565 0.085823 0.070296 0.036250 -0.059081 8C 1dxz -0.020877 0.021484 -0.095026 0.033848 0.018112 0.000634 8C 1dyz -0.048873 0.122220 -0.052448 -0.053856 -0.068582 -0.121549 8C 1dx2y2 -0.125956 0.077268 -0.042094 0.025539 0.051052 0.099871 8C 1dxy -0.009377 0.023933 -0.010086 0.006860 -0.043591 -0.012001 8C 2dz2 0.060561 -0.361478 -0.055695 -0.074368 0.249057 0.161367 8C 2dxz 0.094505 -0.414349 0.161743 0.048450 0.026517 0.064873 8C 2dyz 0.004121 -0.055240 -0.028846 0.238446 0.187556 0.402758 8C 2dx2y2 -0.077163 0.314327 -0.039332 -0.096623 -0.001578 -0.123597 8C 2dxy -0.056074 0.135650 0.226685 -0.021022 0.185981 0.030805 8C 1f0 -0.034642 0.121147 0.050855 0.109717 -0.112242 0.028303 8C 1f+1 -0.037714 0.064955 -0.015584 0.072854 -0.079327 0.092502 8C 1f-1 0.047337 0.065569 -0.001917 0.054576 -0.043368 -0.050027 8C 1f+2 0.018275 0.016851 -0.092731 -0.112595 0.097861 -0.024972 8C 1f-2 -0.009806 0.003048 -0.060564 -0.047133 0.006149 -0.009291 8C 1f+3 -0.052634 0.086622 -0.100543 -0.045429 0.054880 0.031363 8C 1f-3 0.018011 -0.150191 -0.012042 -0.048918 0.004274 -0.021882 9C 1s 0.002190 0.001512 0.001874 -0.006030 0.001056 0.009853 9C 2s 0.004114 0.003424 0.005083 -0.013383 -0.000056 0.026116 9C 3s -0.033946 0.029775 -0.029450 -0.249027 0.321787 -0.051663 9C 4s -0.769559 -1.122968 0.032821 1.534351 -1.342432 -0.774624 9C 5s 1.291105 -1.118633 -0.138243 -1.614077 1.127234 -0.942379 9C 1pz 0.085719 0.068997 -0.006482 0.015842 -0.094027 0.115176 9C 1px 0.019859 0.018561 0.057289 0.030340 -0.047145 0.024940 9C 1py 0.020422 -0.038552 0.022055 0.028499 -0.017238 -0.030761 9C 2pz 0.470293 0.471761 -0.036257 -0.380627 0.511300 -0.451280 9C 2px -0.172688 -0.204550 -0.297457 -0.128177 0.143607 -0.143711 9C 2py 0.863561 1.091273 -0.169107 -0.257235 0.343408 0.348598 9C 3pz -0.290806 0.257513 0.123618 0.233194 -0.062177 0.331971 9C 3px -0.106354 -0.000494 -0.248419 0.055315 0.009075 0.126626 9C 3py -0.089851 0.238103 -0.048445 0.162205 -0.260707 0.017111 9C 1dz2 -0.105623 -0.034207 -0.012831 0.050487 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0.027258 0.014754 0.010417 0.014124 0.000651 30O 1f+1 0.020865 -0.026794 -0.016806 0.000211 -0.016417 0.003150 30O 1f-1 0.000689 -0.003345 -0.000349 -0.035072 -0.036726 0.015419 30O 1f+2 -0.000215 0.012299 0.003494 -0.002058 0.003328 -0.006364 30O 1f-2 0.010273 -0.025579 0.011252 -0.015536 -0.028142 -0.004563 30O 1f+3 0.010954 -0.005071 -0.029460 0.032392 0.020746 -0.005461 30O 1f-3 0.018904 -0.029415 -0.012293 0.002181 -0.015964 -0.008919 31O 1s -0.014465 -0.005891 -0.036942 -0.005345 0.022967 0.012076 31O 2s -0.055007 -0.013889 -0.129249 -0.014931 0.076566 0.043320 31O 3s 0.513711 -0.071499 1.024116 0.027282 -0.492754 -0.337909 31O 4s -1.514920 1.049528 -2.189251 0.369631 0.452017 0.613303 31O 5s 2.233947 1.265740 2.145006 -0.320062 -2.685211 -2.035337 31O 1pz -0.013892 -0.042133 -0.052487 -0.010826 0.133642 0.037341 31O 1px 0.252681 -0.219301 -0.019180 -0.018072 0.082414 0.067579 31O 1py 0.001929 0.072794 0.057728 -0.228503 0.053586 -0.251067 31O 2pz -0.095827 0.498324 0.083643 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0.069454 -0.045358 31O 1f0 0.013991 -0.027802 0.014598 -0.009237 0.014041 -0.000599 31O 1f+1 -0.007381 0.027224 -0.016256 -0.000835 -0.017542 0.000628 31O 1f-1 0.000054 0.003539 -0.001191 0.032874 -0.035556 0.021464 31O 1f+2 -0.006299 -0.012056 0.003136 0.002685 0.004255 -0.003804 31O 1f-2 -0.005276 0.024930 0.011369 0.015722 -0.025099 -0.005101 31O 1f+3 -0.010774 0.006377 -0.028425 -0.032684 0.016995 -0.012210 31O 1f-3 -0.009971 0.029377 -0.011841 -0.001204 -0.015041 -0.012606 32O 1s 0.004199 -0.006825 -0.003440 0.000425 -0.002198 -0.005160 32O 2s 0.014876 -0.020302 -0.011960 0.002982 -0.007690 -0.019208 32O 3s -0.115366 0.076466 0.089290 -0.057954 0.062370 0.175688 32O 4s 0.214717 -0.047494 -0.164118 0.163026 -0.112226 -0.351004 32O 5s -0.295710 0.705168 0.252578 0.110743 0.043796 0.118269 32O 1pz 0.017455 -0.047399 -0.024217 -0.021288 -0.005296 -0.001760 32O 1px -0.001447 0.116602 0.006336 0.006921 0.018689 -0.000715 32O 1py 0.003357 -0.052975 -0.008205 -0.004515 -0.006450 -0.008872 32O 2pz -0.056981 0.148949 0.061743 0.121626 0.061950 -0.026042 32O 2px 0.001990 -0.364840 -0.020746 -0.036547 -0.008242 0.030110 32O 2py -0.008563 0.235145 0.024948 0.062326 -0.000023 -0.018251 32O 3pz 0.179029 -0.097734 -0.140737 0.005441 0.158642 0.001493 32O 3px -0.009212 0.241752 0.027426 -0.035424 0.059363 0.080874 32O 3py -0.050039 0.112462 0.016590 0.078251 0.005834 -0.133851 32O 1dz2 0.000773 -0.005978 -0.001447 -0.005206 -0.001597 0.000276 32O 1dxz -0.000340 -0.005394 0.000183 -0.001152 0.005504 0.003038 32O 1dyz 0.006567 -0.002196 -0.004883 -0.005121 0.000254 0.002899 32O 1dx2y2 -0.000079 0.004827 0.000645 -0.003640 -0.001306 0.002199 32O 1dxy 0.001933 0.003823 -0.001817 -0.001354 0.002379 -0.003085 32O 2dz2 0.013187 0.062807 -0.003419 0.040588 0.022695 -0.031392 32O 2dxz -0.002931 0.039448 0.001481 -0.003075 -0.028028 0.003982 32O 2dyz 0.023413 0.026604 -0.013165 0.035078 0.046987 -0.013485 32O 2dx2y2 0.000458 0.007689 0.000028 -0.023753 -0.022970 0.010361 32O 2dxy 0.003327 -0.082378 -0.007447 -0.019624 0.029929 0.029698 32O 1f0 -0.003199 -0.003529 0.001447 -0.003040 -0.001804 0.004293 32O 1f+1 0.000606 0.002866 0.001168 -0.000534 -0.002698 0.000809 32O 1f-1 -0.005765 -0.005659 0.001615 -0.001643 -0.003689 0.004822 32O 1f+2 0.003280 0.003897 -0.003137 0.000113 -0.002166 -0.005330 32O 1f-2 -0.000173 -0.000432 0.002332 0.002619 0.005833 0.000166 32O 1f+3 -0.002149 0.005324 0.001871 -0.000952 -0.003224 -0.003146 32O 1f-3 0.001696 0.003359 -0.001854 -0.001769 0.000776 -0.000339 33O 1s 0.014845 -0.004430 0.032241 -0.006394 0.013054 -0.021022 33O 2s 0.058800 -0.010466 0.112139 -0.021808 0.044088 -0.074724 33O 3s -0.615407 -0.065198 -0.875075 0.133376 -0.280159 0.618273 33O 4s 2.102649 0.860550 1.818412 -0.013465 0.183774 -1.415856 33O 5s -2.414494 1.343842 -1.814684 1.170537 -1.785136 2.949632 33O 1pz -0.016575 -0.085616 0.043457 -0.097561 0.141255 -0.159669 33O 1px -0.319564 -0.150927 0.041188 -0.055274 0.087762 0.038656 33O 1py -0.119642 -0.111086 0.011766 0.094949 0.004184 -0.259870 33O 2pz 0.387561 0.665611 -0.080610 0.402110 -0.578687 0.358171 33O 2px 0.319443 -0.094378 -0.139057 -0.007213 0.026667 -0.048766 33O 2py 0.282590 0.350186 -0.024421 -0.280472 -0.009799 0.712763 33O 3pz 0.556450 0.292328 -0.031850 -0.112489 0.002678 -0.158321 33O 3px 0.027669 -0.547912 0.304047 -0.421804 0.673743 -0.708068 33O 3py 0.379666 -0.055318 0.026215 0.042848 0.042770 -0.607319 33O 1dz2 0.001755 0.000993 0.001133 -0.008508 -0.000178 0.009740 33O 1dxz 0.008095 0.003817 -0.008225 0.004116 -0.005594 -0.008840 33O 1dyz -0.004277 -0.001780 -0.005788 0.007643 -0.010047 -0.000249 33O 1dx2y2 -0.012941 -0.010972 0.004183 0.002173 0.000500 -0.003311 33O 1dxy -0.008046 -0.000833 0.001745 -0.009913 0.006377 0.011013 33O 2dz2 0.151371 0.140416 0.007193 0.154632 -0.121154 -0.066397 33O 2dxz -0.090932 -0.138864 0.036968 -0.014223 0.055870 -0.044019 33O 2dyz -0.023354 0.093164 -0.006870 -0.117910 0.014332 0.220228 33O 2dx2y2 -0.120014 -0.074361 -0.052595 -0.007623 -0.002160 -0.018174 33O 2dxy -0.125955 -0.135312 -0.063957 0.170830 -0.056983 -0.222263 33O 1f0 -0.014729 -0.011458 -0.002987 -0.036017 0.023744 0.025074 33O 1f+1 0.001434 -0.013667 0.015478 0.001994 0.001869 -0.000889 33O 1f-1 0.015025 0.017072 0.018949 -0.001543 -0.003848 0.012300 33O 1f+2 0.025783 0.029172 -0.002735 0.003728 -0.011029 0.012244 33O 1f-2 0.006279 0.010338 0.023519 -0.025926 0.013539 0.029670 33O 1f+3 0.018097 0.012044 0.015389 -0.002390 -0.006429 -0.000979 33O 1f-3 0.011077 0.019231 0.013288 -0.006009 0.001879 0.025820 34O 1s -0.015960 -0.005089 0.038879 0.013460 0.014016 0.002209 34O 2s -0.059975 -0.012117 0.134979 0.045698 0.050341 0.007555 34O 3s 0.552834 -0.066848 -1.048701 -0.301497 -0.435798 -0.016706 34O 4s -1.595073 0.961542 2.153074 0.267590 1.103776 -0.263977 34O 5s 2.634514 1.132580 -2.318037 -1.660944 -1.978391 -1.556080 34O 1pz 0.110872 -0.145996 0.054759 -0.092302 0.218406 -0.009105 34O 1px -0.224777 0.103023 0.001918 -0.014807 0.115034 0.034677 34O 1py -0.156839 0.194493 -0.098682 -0.118434 -0.077921 -0.183558 34O 2pz -0.212951 0.340936 -0.121956 0.300297 -0.621125 0.057685 34O 2px 0.261017 0.422201 0.032524 -0.237629 -0.176866 -0.357144 34O 2py 0.391393 -0.657288 0.241480 0.380938 0.161714 0.546473 34O 3pz -0.246448 -0.122107 0.194054 0.092719 0.535457 0.154584 34O 3px -0.156441 0.684538 -0.269894 -0.303076 -0.343596 -0.451478 34O 3py 0.464635 -0.014601 -0.300451 -0.402342 -0.330032 -0.447580 34O 1dz2 -0.009421 0.009423 -0.001018 -0.001772 0.000008 0.004318 34O 1dxz -0.008491 0.004448 -0.006000 -0.012416 0.012579 -0.011961 34O 1dyz -0.003290 0.001154 0.005969 0.005432 0.002393 0.003440 34O 1dx2y2 0.005657 -0.007425 0.009259 -0.000254 -0.000895 -0.001356 34O 1dxy 0.000548 -0.004667 -0.002098 -0.009135 0.012342 0.000924 34O 2dz2 -0.033324 -0.037648 0.043688 0.036195 0.006589 0.034003 34O 2dxz -0.047064 0.144907 0.044807 0.223471 -0.292115 0.051143 34O 2dyz -0.074826 0.021538 0.047353 -0.029989 0.083517 -0.012576 34O 2dx2y2 0.038161 0.039745 -0.031723 0.079346 -0.099699 0.057921 34O 2dxy 0.160026 -0.248046 0.020010 0.131563 -0.032004 0.147894 34O 1f0 -0.000268 0.008378 -0.000784 0.005103 -0.015701 0.005039 34O 1f+1 0.010189 -0.017447 -0.001113 -0.003996 0.000518 0.004881 34O 1f-1 0.002393 0.011377 -0.007599 0.011225 -0.021145 0.007692 34O 1f+2 0.004159 -0.030403 -0.025435 -0.021126 0.037158 0.002633 34O 1f-2 0.003362 -0.014853 -0.009409 0.011563 -0.002931 0.021939 34O 1f+3 0.018304 -0.024836 0.003862 0.037894 -0.022203 0.022653 34O 1f-3 0.009188 0.009664 -0.015846 -0.006592 0.004140 0.002743 35O 1s 0.016633 -0.010700 -0.040511 0.002473 0.001039 -0.020852 35O 2s 0.065796 -0.031979 -0.141027 0.005026 0.005354 -0.069443 35O 3s -0.675432 0.096272 1.101354 0.039869 -0.059586 0.432984 35O 4s 2.182586 0.591641 -2.271847 -0.432828 0.167124 -0.283426 35O 5s -2.360836 1.676979 2.396105 0.493049 -1.098032 3.032692 35O 1pz -0.162686 -0.139755 -0.071704 -0.188895 0.204541 -0.016585 35O 1px 0.313412 0.095882 0.009594 -0.130855 0.075687 0.080564 35O 1py -0.000181 -0.072760 -0.076871 0.008293 0.036915 -0.165032 35O 2pz 0.428641 0.451409 0.162823 0.464806 -0.537059 0.092093 35O 2px -0.218781 0.353544 -0.071885 0.070363 -0.196051 0.309718 35O 2py 0.234305 0.481208 0.174290 -0.199285 -0.076830 0.716803 35O 3pz 0.550026 -0.176649 -0.342680 -0.333857 0.466121 -0.515207 35O 3px 0.237599 0.515484 0.292765 -0.104668 -0.164909 0.933513 35O 3py 0.396733 0.133268 -0.081952 0.006088 -0.008823 -0.195409 35O 1dz2 -0.001175 0.002790 0.009251 -0.007507 -0.000087 0.005923 35O 1dxz 0.006095 0.009054 -0.001016 -0.004619 -0.001251 0.010483 35O 1dyz -0.006951 0.003457 0.006218 -0.000762 -0.003363 0.011319 35O 1dx2y2 -0.014823 -0.007530 -0.005600 -0.002251 0.002450 0.001391 35O 1dxy -0.015097 -0.009491 -0.002598 0.015785 -0.011983 -0.013836 35O 2dz2 -0.055394 -0.057409 -0.014915 0.102654 -0.060554 -0.087946 35O 2dxz 0.182345 0.130099 -0.074976 0.196212 -0.161984 -0.105314 35O 2dyz -0.006746 0.048400 0.037592 0.044226 -0.071503 0.048358 35O 2dx2y2 -0.137546 -0.073536 0.038839 0.104809 -0.015407 -0.143249 35O 2dxy 0.088665 0.152204 0.055650 -0.154283 0.016605 0.245917 35O 1f0 -0.000576 -0.003141 -0.011752 0.004837 -0.005128 0.001818 35O 1f+1 -0.024380 -0.020705 0.005100 -0.009079 0.010062 -0.011748 35O 1f-1 0.001357 0.006520 -0.018496 -0.004749 -0.002881 -0.000972 35O 1f+2 -0.011599 -0.007294 0.022883 -0.035673 0.029502 0.025508 35O 1f-2 0.010223 0.026211 0.001137 -0.002574 -0.000863 0.019252 35O 1f+3 -0.029099 -0.031175 0.011824 0.020299 -0.002386 -0.042751 35O 1f-3 -0.014946 -0.018325 -0.003986 0.014322 0.000918 -0.015339 516 517 518 519 520 521 3.51727 3.53240 3.54868 3.54996 3.55515 3.55732 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000987 -0.000482 -0.013660 0.003883 0.000162 -0.001314 0Cu 2s -0.000561 -0.000868 -0.004700 0.001080 -0.000361 -0.000982 0Cu 3s -0.014472 -0.008012 -0.195164 0.055063 0.001656 -0.019667 0Cu 4s 0.019683 0.020187 0.227755 -0.060668 0.006170 0.027973 0Cu 5s -0.032759 -0.123205 0.001368 -0.034016 -0.172281 -0.089767 0Cu 6s 0.005688 -0.012447 -0.263274 0.100820 0.072112 -0.136844 0Cu 1pz -0.001226 -0.005543 -0.005034 -0.010872 -0.000818 -0.003876 0Cu 1px -0.001042 0.005359 0.000839 -0.003507 0.010150 0.004156 0Cu 1py 0.001493 -0.013003 -0.000076 0.004174 -0.001237 -0.006899 0Cu 2pz 0.003927 0.021628 0.022341 0.040921 0.003545 0.013539 0Cu 2px 0.003773 -0.021620 -0.003519 0.013294 -0.040625 -0.017555 0Cu 2py -0.005527 0.050840 -0.001563 -0.015437 0.004582 0.026597 0Cu 3pz 0.004792 -0.033688 -0.053038 -0.049735 -0.010018 -0.016793 0Cu 3px -0.002705 0.039687 0.012279 -0.017914 0.075252 0.038501 0Cu 3py 0.006525 -0.076475 0.012903 0.020891 -0.003843 -0.040572 0Cu 1dz2 0.026956 -0.021335 -0.000406 0.075615 -0.026390 -0.008888 0Cu 1dxz 0.002949 -0.002869 -0.012278 -0.003689 -0.020220 0.002808 0Cu 1dyz 0.059056 0.014991 -0.006457 -0.031477 0.014990 -0.008539 0Cu 1dx2y2 0.016795 0.004266 0.053089 0.017473 0.016469 0.032406 0Cu 1dxy 0.006772 -0.025344 0.016275 -0.018045 -0.014202 -0.071762 0Cu 2dz2 -0.023179 0.031953 -0.004928 -0.105538 0.037955 0.007922 0Cu 2dxz -0.008547 0.000743 0.016052 -0.000465 0.029723 -0.006726 0Cu 2dyz -0.046475 -0.020492 0.009599 0.042032 -0.019718 -0.006056 0Cu 2dx2y2 -0.021764 -0.003660 -0.068780 -0.031903 -0.021481 -0.050126 0Cu 2dxy 0.007404 0.031713 -0.023256 0.027118 0.019753 0.092649 0Cu 3dz2 0.018147 -0.030373 0.034010 -0.008138 -0.032112 0.038255 0Cu 3dxz 0.017974 0.026147 -0.004170 0.048392 -0.039717 -0.003071 0Cu 3dyz 0.066754 -0.017934 0.008855 -0.006993 -0.014340 0.092981 0Cu 3dx2y2 0.038491 -0.018037 -0.005712 0.061405 0.031178 0.019917 0Cu 3dxy 0.005173 0.032954 -0.003694 -0.013775 0.012786 0.049977 0Cu 4pz -0.211515 -0.024636 -0.180732 -0.167726 0.098990 0.307616 0Cu 4px -0.055824 0.006345 -0.278094 -0.007725 -0.170429 -0.029093 0Cu 4py -0.008254 -0.264969 0.168410 -0.155182 -0.093406 0.142082 0Cu 4dz2 -0.272143 -0.001575 -0.045949 -0.171480 0.072110 0.162074 0Cu 4dxz 0.096904 0.012998 0.112201 0.074883 0.039743 -0.045678 0Cu 4dyz -0.797157 -0.068430 0.176797 0.077998 -0.021197 -0.072975 0Cu 4dx2y2 -0.029447 0.033536 0.017955 -0.021763 -0.064802 -0.251628 0Cu 4dxy -0.272214 0.255424 -0.074493 0.033814 0.007186 0.121036 0Cu 1f0 0.001667 0.002766 -0.002031 -0.001627 -0.000383 0.000969 0Cu 1f+1 -0.003548 0.000927 0.003950 0.001486 0.000792 0.001520 0Cu 1f-1 0.005088 0.005319 0.001908 0.004001 0.000349 -0.000702 0Cu 1f+2 -0.001010 0.000279 -0.000390 -0.005943 0.002861 0.000537 0Cu 1f-2 -0.006110 0.004956 0.000886 -0.000640 0.002077 0.000930 0Cu 1f+3 0.003080 -0.001900 0.003939 0.001443 0.000595 0.001621 0Cu 1f-3 0.003887 0.002473 0.003236 -0.000806 0.002708 -0.005084 1Cu 1s -0.001197 -0.002186 0.013084 -0.005747 -0.001685 0.001099 1Cu 2s -0.000647 -0.001393 0.004292 -0.002293 -0.001302 0.000740 1Cu 3s -0.017495 -0.032254 0.186580 -0.082633 -0.025234 0.016317 1Cu 4s 0.022848 0.047350 -0.215195 0.100058 0.040866 -0.021467 1Cu 5s -0.027822 -0.118489 -0.024815 -0.041761 -0.211690 0.045180 1Cu 6s -0.001547 -0.054926 0.255016 -0.111553 0.003319 0.142544 1Cu 1pz 0.002112 0.006931 0.004360 0.011602 0.002031 -0.001230 1Cu 1px 0.001597 -0.004976 0.002250 0.001566 -0.011772 0.002370 1Cu 1py -0.002259 0.012875 0.000325 -0.002502 0.002399 -0.006408 1Cu 2pz -0.007335 -0.027907 -0.013849 -0.045696 -0.008646 0.003274 1Cu 2px -0.006088 0.019783 -0.008708 -0.005663 0.047283 -0.010257 1Cu 2py 0.009638 -0.049010 -0.002706 0.011281 -0.008792 0.024836 1Cu 3pz 0.001755 0.051066 -0.001932 0.072863 0.021886 -0.001243 1Cu 3px 0.007649 -0.034941 0.016585 0.001967 -0.089176 0.023387 1Cu 3py -0.020549 0.065648 0.010540 -0.026846 0.008593 -0.039449 1Cu 1dz2 0.028310 -0.026149 0.042876 0.058542 -0.031056 0.016388 1Cu 1dxz 0.009967 -0.003082 0.003505 -0.003962 -0.023811 -0.011666 1Cu 1dyz 0.059601 0.009728 -0.007435 -0.024541 0.012315 0.007168 1Cu 1dx2y2 0.019962 0.008926 -0.027781 0.055667 0.024459 -0.022790 1Cu 1dxy 0.016521 -0.018077 -0.036405 -0.010343 -0.030355 0.063498 1Cu 2dz2 -0.025171 0.036226 -0.054554 -0.085493 0.042805 -0.018290 1Cu 2dxz -0.019011 0.001825 -0.008242 0.000256 0.035389 0.018330 1Cu 2dyz -0.046721 -0.015364 0.009361 0.033167 -0.019695 0.008158 1Cu 2dx2y2 -0.025527 -0.008423 0.030536 -0.079974 -0.032988 0.036184 1Cu 2dxy -0.008576 0.017989 0.050868 0.013483 0.040663 -0.081260 1Cu 3dz2 0.027004 -0.012347 -0.035840 0.026097 -0.023144 -0.042859 1Cu 3dxz 0.021747 0.017822 0.036027 0.030093 -0.048940 0.001709 1Cu 3dyz 0.073819 -0.003648 -0.010794 0.005958 0.000397 -0.094953 1Cu 3dx2y2 0.034502 -0.028578 0.037929 0.040689 0.033059 -0.005889 1Cu 3dxy 0.024088 0.052692 0.006275 -0.000226 0.021556 -0.045966 1Cu 4pz 0.140931 -0.003439 -0.039364 0.171237 -0.140679 0.319466 1Cu 4px 0.047870 0.032645 -0.197944 0.200990 0.219169 0.026417 1Cu 4py -0.052443 0.145999 0.221047 -0.129081 0.044576 0.169712 1Cu 4dz2 -0.239631 0.010520 -0.052579 -0.105163 0.071323 -0.176512 1Cu 4dxz 0.083769 0.053628 -0.016531 0.101009 0.051241 0.077874 1Cu 4dyz -0.749465 -0.006754 -0.102825 0.224955 -0.024976 0.074798 1Cu 4dx2y2 -0.034872 0.025409 -0.047032 -0.040140 -0.077528 0.234317 1Cu 4dxy -0.335926 0.175551 0.093522 -0.062372 0.032710 -0.117294 1Cu 1f0 -0.001642 -0.002329 -0.001396 0.002175 0.000443 0.001215 1Cu 1f+1 0.003556 -0.001166 0.001823 -0.003919 -0.001256 0.000817 1Cu 1f-1 -0.004678 -0.004813 -0.002368 -0.003588 -0.000121 -0.001860 1Cu 1f+2 0.001152 -0.000294 0.003798 0.004799 -0.003019 0.001041 1Cu 1f-2 0.005884 -0.005403 0.000454 0.000919 -0.002430 0.000484 1Cu 1f+3 -0.002604 0.001794 0.002291 -0.004057 -0.001134 0.000929 1Cu 1f-3 -0.004271 -0.002679 0.002737 -0.000253 -0.001662 -0.005669 2C 1s -0.005105 -0.007546 -0.001168 0.004739 0.005564 -0.004151 2C 2s -0.015147 -0.018981 -0.005027 0.013377 0.017200 -0.009947 2C 3s 0.085510 -0.139181 0.099789 0.015099 -0.130682 -0.117344 2C 4s 0.481463 1.169297 -0.225137 -0.515364 0.179050 0.606012 2C 5s 3.793358 -0.673113 1.115261 -0.517005 -0.540213 -1.327682 2C 1pz 0.092884 0.006120 0.037802 -0.025775 -0.070092 -0.018790 2C 1px 0.049189 0.000552 -0.007130 -0.053854 -0.053165 -0.026498 2C 1py -0.071273 -0.027798 -0.026414 0.060125 0.073490 -0.007203 2C 2pz -0.344662 0.066076 -0.141477 -0.037389 0.404513 0.042529 2C 2px -0.169371 0.175299 0.201084 0.096188 0.084019 0.178202 2C 2py 0.361233 0.144713 -0.098155 0.035517 0.218886 -0.089244 2C 3pz 0.896538 0.025940 0.223154 -0.155293 -0.199319 -0.181958 2C 3px 0.122891 -0.045574 -0.032166 -0.051065 -0.027766 0.007127 2C 3py 0.592987 -0.074500 0.298202 -0.244239 -0.147357 -0.198714 2C 1dz2 -0.160088 -0.043461 -0.018653 0.137034 0.233939 -0.032635 2C 1dxz -0.146666 -0.085451 -0.153643 0.125851 0.217702 -0.053612 2C 1dyz 0.143753 0.010138 0.040152 -0.058671 -0.126339 -0.023141 2C 1dx2y2 0.000221 0.037287 0.061459 -0.074634 -0.052062 -0.019969 2C 1dxy 0.051228 -0.046703 -0.024880 -0.077737 -0.077188 -0.023701 2C 2dz2 0.003811 -0.039087 -0.020296 -0.126866 -0.116071 -0.012522 2C 2dxz 0.283341 0.127909 0.331302 -0.057279 -0.217936 0.084023 2C 2dyz -0.329260 -0.009741 -0.145206 0.054007 0.265622 0.008934 2C 2dx2y2 -0.358936 -0.052152 -0.142964 0.128269 0.149686 0.116712 2C 2dxy -0.270573 0.128580 0.146404 0.216462 0.187639 0.152331 2C 1f0 -0.010190 -0.107263 -0.133906 -0.079513 0.029404 -0.085485 2C 1f+1 -0.032115 0.002394 0.053104 0.095614 0.136006 -0.035475 2C 1f-1 0.040043 0.120497 0.157865 -0.046475 -0.128361 0.078109 2C 1f+2 0.081435 0.159676 0.326397 0.129107 -0.029417 0.088790 2C 1f-2 0.037344 0.061388 0.026894 -0.018908 -0.047344 0.059609 2C 1f+3 0.024989 0.080531 0.266523 0.136140 -0.032931 0.056154 2C 1f-3 0.025252 0.180732 0.229041 0.207525 0.120865 0.077771 3C 1s 0.005021 -0.005604 0.001439 0.000118 0.006703 -0.006306 3C 2s 0.015458 -0.014304 0.003463 0.001885 0.020095 -0.018785 3C 3s -0.102271 -0.120016 0.095412 -0.122279 -0.103218 -0.026651 3C 4s -0.414115 0.903985 -0.317300 0.479802 -0.075962 0.688847 3C 5s -3.914772 -0.500645 1.024470 -0.642985 -0.630664 1.036269 3C 1pz 0.073406 -0.022319 0.000889 0.000209 0.094034 -0.121633 3C 1px 0.025923 0.013077 -0.011461 0.002107 0.060148 -0.052504 3C 1py 0.105947 0.015896 -0.052501 0.033981 0.102248 -0.043220 3C 2pz -0.297204 0.046794 0.152368 0.022902 0.116401 -0.014794 3C 2px -0.048119 -0.103890 0.239806 0.184638 0.034390 -0.113139 3C 2py -0.362081 -0.165264 0.251047 -0.221545 -0.380438 -0.142941 3C 3pz -0.580607 -0.047304 0.053005 -0.041429 -0.179560 0.395494 3C 3px -0.419271 0.060197 0.021193 -0.088913 -0.089667 0.200828 3C 3py 0.874509 -0.012365 -0.186325 0.118695 0.239078 -0.324449 3C 1dz2 -0.047368 0.007729 0.032955 0.016072 -0.076452 0.029037 3C 1dxz -0.015046 0.006347 -0.022105 -0.048748 0.057916 -0.072806 3C 1dyz 0.162035 0.021547 -0.079972 0.027531 0.209440 -0.150262 3C 1dx2y2 -0.236922 0.094064 -0.074241 -0.078115 -0.351317 0.416410 3C 1dxy -0.007873 -0.000928 0.033464 0.006450 -0.066751 0.046274 3C 2dz2 -0.298307 0.028894 0.047613 -0.084113 -0.059460 0.083180 3C 2dxz -0.196597 -0.117112 0.211177 0.041629 -0.239216 0.142444 3C 2dyz -0.413053 -0.064322 0.172581 -0.106565 -0.365186 0.130092 3C 2dx2y2 0.354459 -0.153722 0.144009 0.129952 0.247090 -0.503494 3C 2dxy -0.051696 0.065051 -0.103881 -0.077096 0.052231 -0.022445 3C 1f0 0.018998 0.107867 -0.109774 -0.054643 0.288614 -0.196613 3C 1f+1 0.054184 -0.073472 0.120367 0.082919 0.038321 -0.150157 3C 1f-1 -0.044819 0.027521 -0.056151 -0.039022 0.033828 0.020564 3C 1f+2 0.077429 -0.246187 0.238405 0.091486 -0.045373 -0.165307 3C 1f-2 0.000900 -0.108734 0.154194 0.092640 -0.098241 -0.033867 3C 1f+3 0.044516 -0.152499 0.205848 0.122392 -0.121135 -0.035529 3C 1f-3 -0.038735 0.018840 -0.007061 -0.007423 -0.164768 0.111670 4C 1s 0.001434 -0.002735 0.001310 0.001112 -0.000366 -0.002259 4C 2s 0.005949 -0.008053 0.005416 0.002098 -0.003570 -0.008374 4C 3s -0.510470 0.203501 -0.159751 -0.038173 0.073547 0.348379 4C 4s 2.255600 -0.670579 0.478565 0.337744 -0.075844 -1.610376 4C 5s 1.896826 0.048987 -0.513205 0.333240 0.462253 -0.112147 4C 1pz -0.051304 -0.023896 0.114902 0.039574 -0.046069 0.007183 4C 1px -0.073609 -0.163360 -0.200279 -0.081621 0.002539 -0.080102 4C 1py 0.039171 -0.013754 -0.008377 -0.076240 -0.083352 -0.007159 4C 2pz 0.319267 0.193360 -0.672220 -0.301512 0.395649 -0.213170 4C 2px 0.452871 1.114975 1.311258 0.555602 0.041659 0.604423 4C 2py -0.020063 0.094432 0.245497 0.339173 0.399749 -0.048800 4C 3pz 4.719352 -0.422138 0.955011 -0.693486 -0.506740 -1.338058 4C 3px 0.922017 0.106376 0.543011 0.002227 -0.052020 -0.337542 4C 3py 3.312092 0.059837 0.395234 -0.314122 -0.451098 -0.600774 4C 1dz2 0.141658 0.050273 -0.036952 -0.061895 -0.046171 -0.017495 4C 1dxz 0.154794 0.040328 0.039687 -0.064023 -0.080213 -0.015500 4C 1dyz -0.131949 0.005868 -0.012492 0.037456 0.089382 0.023515 4C 1dx2y2 -0.083568 0.014539 -0.104714 0.048879 0.086421 -0.039226 4C 1dxy -0.092463 0.016225 -0.023419 0.055106 0.081208 -0.014820 4C 2dz2 -0.600283 -0.331135 -0.555573 -0.281868 -0.053009 -0.021122 4C 2dxz -0.465873 0.598452 0.818111 0.576575 0.064192 0.691168 4C 2dyz 0.150769 -0.187062 -0.015903 0.105889 -0.145593 -0.105590 4C 2dx2y2 0.841021 0.070528 0.362573 -0.162636 -0.110961 -0.201811 4C 2dxy 0.532080 0.372595 0.753623 0.243428 -0.071448 0.184115 4C 1f0 0.115752 0.032091 -0.034614 -0.094337 -0.111268 0.007997 4C 1f+1 0.006445 -0.044711 0.145855 0.087556 -0.065876 0.000984 4C 1f-1 -0.047415 -0.021618 -0.188416 -0.111202 -0.017147 -0.011149 4C 1f+2 0.180099 -0.049431 -0.230500 -0.175239 -0.050720 -0.095338 4C 1f-2 0.156337 0.394672 0.214272 -0.008922 -0.056225 0.225364 4C 1f+3 -0.181329 -0.330222 -0.093178 0.076469 0.095462 -0.170565 4C 1f-3 -0.055673 0.014852 -0.335831 -0.246834 -0.066269 0.034639 5C 1s -0.001555 -0.002011 0.001212 -0.001463 0.000053 0.000438 5C 2s -0.006745 -0.006122 0.004879 -0.005934 -0.002617 0.002812 5C 3s 0.513782 0.223004 -0.359840 0.194039 0.050841 0.199471 5C 4s -2.178700 -0.958022 1.936089 -0.859087 0.051723 -1.731827 5C 5s -1.748869 0.030734 0.517829 0.181577 0.633953 -1.601916 5C 1pz -0.038185 -0.035999 0.048857 0.011348 -0.127153 0.088945 5C 1px -0.064636 0.147816 -0.170313 -0.086797 0.053875 0.073849 5C 1py -0.062304 0.060779 0.005874 0.023242 0.041824 -0.048967 5C 2pz -0.003535 0.251738 -0.289183 -0.148320 0.609405 -0.227056 5C 2px 0.273747 -0.990053 1.195585 0.563798 -0.353686 -0.471739 5C 2py 0.402755 -0.453681 -0.067912 -0.138674 -0.322857 0.156367 5C 3pz -2.925697 0.068489 0.695708 -0.334965 -0.441956 0.204771 5C 3px -1.785806 -0.265322 0.734681 -0.098404 -0.432255 0.275856 5C 3py 4.800150 0.228666 -1.094822 0.560890 0.529416 -0.675390 5C 1dz2 -0.031983 0.035488 -0.109237 -0.029049 0.002998 0.061314 5C 1dxz -0.064781 0.012370 -0.048909 -0.011284 -0.049839 0.102420 5C 1dyz -0.167447 -0.026022 0.053537 -0.025184 -0.154552 0.107511 5C 1dx2y2 0.208126 -0.030433 -0.031414 0.005429 0.141467 -0.135946 5C 1dxy 0.025705 -0.006407 -0.004157 -0.005726 0.027662 -0.056861 5C 2dz2 0.384922 0.163550 -0.285401 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0.155785 0.427559 31O 3py 0.105955 0.023144 0.351123 -0.209407 0.236188 0.385469 31O 1dz2 -0.003833 0.006312 -0.000876 0.004975 -0.008838 -0.005693 31O 1dxz 0.005786 -0.008627 -0.003013 0.006216 -0.006903 -0.004512 31O 1dyz -0.002349 -0.004655 -0.007915 0.005444 -0.007951 -0.004309 31O 1dx2y2 -0.001994 0.005644 0.001876 0.001338 0.003070 -0.003918 31O 1dxy 0.007666 0.006573 0.004022 -0.013529 0.015523 0.011946 31O 2dz2 0.088905 -0.075184 0.011858 -0.127557 0.115096 0.116440 31O 2dxz -0.055482 0.115275 0.023181 0.002021 0.006743 0.012056 31O 2dyz -0.080338 0.034102 -0.083079 0.058458 -0.047195 0.005301 31O 2dx2y2 -0.016684 -0.130939 -0.132966 0.124249 -0.086681 -0.027961 31O 2dxy -0.058115 0.083586 0.038482 0.023122 -0.104636 -0.166300 31O 1f0 -0.001885 -0.001122 -0.006578 0.013693 0.005832 0.013294 31O 1f+1 0.012209 0.005011 0.018969 -0.020468 0.013380 0.003231 31O 1f-1 0.011937 -0.015283 -0.002143 -0.012170 0.016982 0.010876 31O 1f+2 -0.013151 -0.004559 -0.008829 0.018120 -0.020268 -0.018332 31O 1f-2 0.025148 -0.028159 -0.012170 0.024995 -0.014346 0.010551 31O 1f+3 -0.010421 0.031645 0.029453 -0.028878 0.010636 -0.016101 31O 1f-3 0.018016 -0.010623 0.001455 0.016247 -0.003634 0.003524 32O 1s -0.000008 0.000259 -0.004150 0.000894 0.002803 0.002367 32O 2s -0.000590 0.001509 -0.014992 0.002413 0.009176 0.008805 32O 3s 0.017525 -0.028446 0.133195 -0.005678 -0.061171 -0.078312 32O 4s -0.052178 0.066454 -0.245822 -0.023834 0.073048 0.166328 32O 5s -0.050094 0.116625 -0.004206 0.024305 0.030778 -0.179027 32O 1pz 0.032293 -0.003026 -0.013720 0.010183 0.012584 0.010868 32O 1px 0.004520 0.000812 0.026531 -0.023035 -0.041333 -0.000462 32O 1py 0.000117 -0.005758 0.030873 -0.008628 0.001711 -0.000504 32O 2pz -0.217707 0.029240 0.004028 0.002781 -0.025575 -0.020436 32O 2px -0.044386 -0.031879 -0.024284 0.066652 0.093381 -0.001625 32O 2py -0.017511 0.043632 -0.095839 0.003243 -0.010526 0.012893 32O 3pz -0.082689 0.021837 -0.048510 0.044881 -0.000042 0.038023 32O 3px -0.022564 0.037448 -0.010356 0.042544 0.001105 -0.063825 32O 3py -0.038683 0.058839 0.043510 -0.052386 -0.007566 -0.046698 32O 1dz2 0.004069 -0.002397 0.003458 0.000658 -0.000862 0.001670 32O 1dxz -0.000840 -0.000790 0.002705 -0.001120 -0.001011 -0.002121 32O 1dyz 0.009336 -0.000121 -0.000383 -0.000833 0.000114 0.000739 32O 1dx2y2 0.000947 0.002551 -0.002272 0.002450 0.001897 -0.001809 32O 1dxy 0.002790 0.000238 -0.003612 0.000042 -0.000728 -0.001507 32O 2dz2 -0.046951 0.017539 -0.021821 0.002286 -0.005760 0.013708 32O 2dxz 0.051021 0.006304 0.005782 -0.024575 -0.009056 -0.000137 32O 2dyz -0.075848 0.013950 -0.018596 0.013292 -0.002253 0.003277 32O 2dx2y2 0.028219 0.003558 0.000105 0.002016 0.008163 -0.005564 32O 2dxy -0.013939 -0.010756 0.001009 0.021558 0.011455 -0.018668 32O 1f0 0.004340 -0.000189 0.003734 -0.000234 -0.000410 -0.001520 32O 1f+1 0.004406 -0.000092 0.000269 -0.002344 -0.000262 -0.000768 32O 1f-1 0.002120 -0.000445 0.003107 0.000822 0.001321 -0.003238 32O 1f+2 0.000889 0.000456 -0.003985 0.002008 0.000035 0.003270 32O 1f-2 -0.004714 0.000235 -0.002490 0.001677 0.000141 -0.002585 32O 1f+3 -0.000140 0.002219 -0.002993 0.000723 0.000841 -0.001391 32O 1f-3 0.001662 -0.001230 -0.002612 -0.000858 -0.002339 0.001789 33O 1s 0.002742 -0.019329 0.007336 -0.019373 0.004081 0.013584 33O 2s 0.012058 -0.062371 0.022632 -0.061808 0.012814 0.044999 33O 3s -0.113306 0.340335 -0.119757 0.317616 -0.083517 -0.279471 33O 4s 0.189416 0.054457 0.046888 0.250356 0.208832 0.237160 33O 5s -2.514201 1.468091 0.148530 1.513899 0.146981 -1.828580 33O 1pz 0.189699 0.058821 -0.127571 0.191243 -0.041272 0.072832 33O 1px -0.046758 -0.104888 0.033950 -0.026119 0.030865 0.066716 33O 1py 0.143213 0.111119 -0.057818 -0.011228 -0.036032 -0.051227 33O 2pz -0.529900 0.279529 0.220448 -0.024921 0.092939 -0.456872 33O 2px 0.124766 -0.234866 0.074524 -0.524647 -0.066882 0.097746 33O 2py -0.381062 -0.265811 0.152405 0.102228 0.094015 0.124971 33O 3pz 0.006970 0.124375 -0.319118 0.230468 -0.218732 0.189411 33O 3px 0.694388 -0.482671 -0.016642 -0.443857 0.012037 0.553419 33O 3py 0.400965 -0.031308 -0.104616 -0.168959 -0.162660 0.112777 33O 1dz2 -0.001307 -0.008489 0.003304 0.002983 0.001597 0.000154 33O 1dxz 0.014008 0.017103 -0.008630 0.017231 -0.007865 -0.010061 33O 1dyz 0.002202 0.007071 -0.001103 -0.001824 0.001450 -0.009228 33O 1dx2y2 -0.001408 -0.009968 0.007621 -0.012499 0.002020 0.002958 33O 1dxy 0.001142 -0.000856 -0.003430 0.008819 -0.000312 0.005146 33O 2dz2 -0.039339 0.074431 0.031776 -0.176313 -0.026066 -0.136510 33O 2dxz -0.001870 -0.083841 0.048671 -0.036626 0.052824 0.086334 33O 2dyz -0.051331 -0.077217 0.036396 0.057705 0.027749 0.018332 33O 2dx2y2 0.055588 0.059524 -0.054362 0.139167 -0.009123 0.001372 33O 2dxy 0.067624 0.157017 -0.058384 -0.020523 -0.004365 -0.065141 33O 1f0 -0.003920 -0.033895 0.006484 0.006069 0.005233 0.022973 33O 1f+1 0.003195 -0.018348 0.006004 -0.039634 -0.008159 -0.001903 33O 1f-1 -0.017958 -0.018406 0.014390 -0.025397 0.003721 -0.006452 33O 1f+2 -0.009553 0.026231 -0.007110 0.040408 0.007087 -0.010600 33O 1f-2 -0.004770 -0.019939 0.000948 -0.003774 0.000129 0.009350 33O 1f+3 0.007732 0.005021 -0.003616 -0.000532 -0.017509 -0.014155 33O 1f-3 -0.013998 -0.009763 0.008030 -0.009129 0.004199 -0.005438 34O 1s -0.002737 -0.011643 -0.021148 0.021154 -0.000855 0.016266 34O 2s -0.011852 -0.036060 -0.069817 0.068524 -0.002517 0.052041 34O 3s 0.110685 0.158884 0.429183 -0.372477 -0.014237 -0.299520 34O 4s -0.195137 0.286140 -0.263995 -0.135202 0.333054 0.256867 34O 5s 2.568384 0.450050 2.307401 -2.076647 0.280774 -1.264488 34O 1pz -0.135699 0.100782 -0.014170 0.031721 -0.037525 -0.064331 34O 1px -0.153477 0.135338 0.054867 -0.090924 -0.002189 -0.113871 34O 1py 0.131399 -0.065234 0.040554 0.062761 -0.058921 0.049850 34O 2pz 0.370172 -0.316853 -0.012959 -0.066251 0.096792 0.215151 34O 2px 0.426146 0.162505 0.416687 -0.523406 0.207123 -0.158818 34O 2py -0.371202 0.058782 -0.221669 -0.018100 0.127216 -0.036861 34O 3pz -0.485453 0.090169 -0.287532 0.291111 -0.163612 0.072598 34O 3px 0.521594 0.225142 0.630157 -0.629637 -0.029298 -0.642512 34O 3py 0.382749 -0.016777 0.304792 -0.128242 0.115089 0.107041 34O 1dz2 -0.000981 0.007368 0.004913 -0.009628 0.000312 -0.008758 34O 1dxz -0.003833 0.006716 0.006966 0.001100 -0.002871 -0.004595 34O 1dyz 0.003940 -0.002518 -0.008050 0.004136 -0.000563 0.007233 34O 1dx2y2 0.010492 -0.012664 -0.012012 0.018079 -0.001017 0.014097 34O 1dxy -0.008309 0.010636 -0.000317 -0.001343 -0.004119 -0.006486 34O 2dz2 0.008913 -0.035818 -0.058169 0.049391 0.004736 0.076122 34O 2dxz 0.140314 -0.161872 -0.047969 -0.014751 0.040965 0.134460 34O 2dyz -0.021239 0.013509 -0.027369 0.051572 -0.046461 -0.009906 34O 2dx2y2 -0.001685 0.032394 0.074525 -0.122719 0.030666 -0.101855 34O 2dxy -0.029070 -0.002721 -0.044438 -0.067624 0.120350 0.097366 34O 1f0 0.003579 0.004130 0.008698 -0.015683 0.005159 -0.008164 34O 1f+1 0.003444 -0.012781 -0.012052 0.022273 -0.001593 0.017720 34O 1f-1 0.017311 -0.008798 0.005156 -0.015867 0.020841 0.016988 34O 1f+2 -0.018511 0.020413 -0.000941 -0.004795 0.003953 -0.000658 34O 1f-2 -0.010706 0.008502 0.002435 -0.022442 0.012522 -0.001555 34O 1f+3 0.004163 -0.031468 -0.026691 0.026406 -0.001263 0.026890 34O 1f-3 0.008640 0.016882 0.015605 -0.030925 0.022722 0.007364 35O 1s 0.010045 0.008893 -0.001878 0.013744 0.007715 0.015350 35O 2s 0.035417 0.027797 -0.006593 0.043189 0.023305 0.052794 35O 3s -0.227637 -0.109843 0.019690 -0.195981 -0.112136 -0.403544 35O 4s 0.073966 -0.410853 0.224605 -0.395588 -0.025974 0.816349 35O 5s -3.129852 -0.509559 0.760199 -0.711607 -0.068607 -1.595926 35O 1pz 0.112644 -0.138507 -0.056459 -0.083517 -0.083473 0.152941 35O 1px 0.040271 -0.094787 -0.002646 -0.074158 -0.058276 0.026886 35O 1py 0.143816 0.006053 -0.031386 -0.158385 -0.105616 -0.015436 35O 2pz -0.349004 0.323597 0.165819 0.156633 0.193451 -0.420004 35O 2px -0.408068 -0.191146 0.183211 -0.395891 -0.075121 -0.131400 35O 2py -0.536280 -0.263556 0.173375 0.170830 0.180255 0.042452 35O 3pz 0.587343 -0.052309 -0.233531 0.072333 -0.268079 0.405138 35O 3px -0.791463 -0.275455 0.106571 -0.201274 -0.193372 -0.270877 35O 3py 0.101833 0.007695 -0.019841 -0.244599 -0.255250 -0.108681 35O 1dz2 0.003294 -0.009040 0.003618 -0.012515 -0.006472 -0.003907 35O 1dxz -0.005178 -0.000725 0.004591 0.007121 0.003578 0.003476 35O 1dyz -0.001939 -0.002080 0.003417 0.001753 0.004197 -0.000786 35O 1dx2y2 -0.002908 0.000695 -0.000190 0.016430 0.011238 0.006508 35O 1dxy 0.002546 0.013254 0.003051 0.005012 0.007796 -0.005606 35O 2dz2 -0.008224 0.045349 0.027691 0.005324 0.063512 -0.005566 35O 2dxz 0.004509 0.196127 -0.005151 0.076720 0.010249 -0.132855 35O 2dyz -0.036337 0.026529 0.025441 0.028792 0.039865 -0.040214 35O 2dx2y2 0.082607 0.035828 -0.034876 -0.173101 -0.110163 -0.082627 35O 2dxy -0.089499 -0.098916 0.032525 0.055651 0.021562 0.013403 35O 1f0 0.007970 0.012657 -0.006716 0.023254 0.003366 -0.001550 35O 1f+1 0.019346 0.010077 -0.010924 0.025644 -0.003129 0.006794 35O 1f-1 0.010751 0.021132 -0.009610 0.038645 0.003269 0.000959 35O 1f+2 -0.010016 -0.045012 0.011111 -0.014888 0.003256 0.024949 35O 1f-2 -0.020317 -0.001274 0.006006 0.009846 0.012960 0.000765 35O 1f+3 0.015188 0.006121 0.000559 -0.019746 -0.006429 -0.001048 35O 1f-3 0.005697 0.017881 -0.005682 0.025143 0.017850 0.003992 522 523 524 525 526 527 3.55993 3.56829 3.57716 3.59917 3.60150 3.61977 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.005686 0.000850 0.003615 0.002408 0.002310 -0.000053 0Cu 2s -0.002462 0.000515 0.002753 0.000917 0.001013 -0.000093 0Cu 3s -0.082082 0.012497 0.054084 0.034548 0.033392 -0.000892 0Cu 4s 0.101458 -0.018394 -0.085382 -0.042179 -0.039110 0.001393 0Cu 5s -0.065989 0.041211 0.343378 0.014954 0.030747 0.024408 0Cu 6s -0.184806 0.007202 -0.002874 -0.025095 0.099430 -0.022858 0Cu 1pz -0.005800 0.003274 0.002463 0.006873 0.004295 -0.003220 0Cu 1px 0.000355 -0.000592 -0.011675 0.002101 -0.000564 -0.001207 0Cu 1py 0.000904 -0.000213 -0.006735 -0.005096 0.007107 0.001676 0Cu 2pz 0.024151 -0.014126 -0.010305 -0.023939 -0.013521 0.012789 0Cu 2px -0.002062 0.002593 0.047434 -0.006247 0.003189 0.004762 0Cu 2py -0.002608 -0.001628 0.026375 0.016669 -0.024901 -0.006734 0Cu 3pz -0.048962 0.032790 0.022529 0.025714 0.003182 -0.021077 0Cu 3px 0.009177 -0.005627 -0.094212 -0.000898 -0.013980 -0.007297 0Cu 3py 0.003580 0.017410 -0.039762 -0.008109 0.027038 0.011392 0Cu 1dz2 0.003163 -0.039271 0.003412 -0.019560 -0.054824 -0.051388 0Cu 1dxz -0.045675 -0.008077 0.022518 0.051017 0.119815 0.010238 0Cu 1dyz -0.014403 -0.082600 0.011208 0.063998 -0.018111 -0.028450 0Cu 1dx2y2 -0.001365 -0.020131 -0.021078 0.063066 0.007276 -0.008253 0Cu 1dxy -0.027155 -0.036856 0.001549 -0.102598 0.060318 -0.045534 0Cu 2dz2 -0.007440 0.040953 -0.001337 0.027105 0.072510 0.069558 0Cu 2dxz 0.066344 0.012541 -0.033029 -0.067876 -0.169969 -0.012942 0Cu 2dyz 0.014251 0.077220 -0.012065 -0.084889 0.013711 0.017271 0Cu 2dx2y2 0.001621 0.025380 0.029255 -0.088601 -0.015004 0.010005 0Cu 2dxy 0.039663 0.031341 -0.004700 0.148062 -0.086192 0.059340 0Cu 3dz2 -0.007222 0.047069 -0.000131 0.012331 0.014156 -0.160630 0Cu 3dxz -0.007535 0.001257 0.037511 -0.017596 0.020501 0.024578 0Cu 3dyz -0.002926 0.130244 -0.008260 -0.003711 0.066946 -0.299636 0Cu 3dx2y2 -0.000575 -0.002789 -0.037578 0.004491 0.037575 -0.044548 0Cu 3dxy -0.002153 0.073762 0.012646 -0.034645 0.013183 -0.153284 0Cu 4pz 0.053489 -0.002876 -0.057890 -0.482547 -0.336599 -0.065299 0Cu 4px -0.029145 -0.012008 0.252417 -0.183747 0.026493 -0.039484 0Cu 4py -0.268887 0.172080 -0.137288 0.333934 -0.450683 0.040700 0Cu 4dz2 -0.181348 -0.025384 0.051686 -0.069308 -0.075754 0.363158 0Cu 4dxz 0.233788 0.005380 -0.007324 0.229769 -0.044607 -0.018072 0Cu 4dyz -0.105404 -0.153728 0.028988 0.145101 0.035384 1.080413 0Cu 4dx2y2 0.029923 -0.035189 -0.066326 0.023192 0.141261 0.120046 0Cu 4dxy 0.144822 -0.285746 0.069874 -0.090667 0.309167 0.408094 0Cu 1f0 -0.002203 -0.001901 0.003736 0.004597 0.002393 0.000145 0Cu 1f+1 -0.001845 0.002871 -0.001667 0.005676 0.005520 0.000008 0Cu 1f-1 0.001397 -0.003368 0.002779 0.002523 -0.000334 0.002077 0Cu 1f+2 0.001717 -0.003015 -0.000840 -0.003315 -0.003240 -0.000961 0Cu 1f-2 0.003222 0.005775 0.001491 -0.003911 0.004166 -0.003751 0Cu 1f+3 0.000179 -0.000423 -0.004090 0.003865 -0.003239 0.000574 0Cu 1f-3 -0.000094 -0.004342 -0.000008 -0.003214 0.006315 0.001346 1Cu 1s 0.006232 0.000025 0.001925 -0.002317 -0.002162 -0.000271 1Cu 2s 0.002879 0.000060 0.002094 -0.000814 -0.000920 -0.000088 1Cu 3s 0.090242 0.000447 0.029806 -0.033136 -0.031212 -0.003869 1Cu 4s -0.114220 -0.000731 -0.056464 0.039399 0.036118 0.004086 1Cu 5s 0.106986 0.015436 0.335987 0.008670 -0.026810 0.028832 1Cu 6s 0.187508 -0.009547 -0.052810 0.019629 -0.097809 -0.025145 1Cu 1pz -0.006055 0.003187 -0.002769 0.007745 0.003926 0.003158 1Cu 1px 0.001459 0.000867 0.011396 0.002880 -0.000644 0.001567 1Cu 1py 0.003104 0.001322 0.006823 -0.004157 0.007369 -0.001809 1Cu 2pz 0.025070 -0.013696 0.010911 -0.027367 -0.012096 -0.012430 1Cu 2px -0.006674 -0.003388 -0.046527 -0.009402 0.003482 -0.006197 1Cu 2py -0.011115 -0.007538 -0.025861 0.013124 -0.025956 0.007224 1Cu 3pz -0.049969 0.031076 -0.020173 0.031235 0.001033 0.019679 1Cu 3px 0.019377 0.006643 0.093161 0.005152 -0.014275 0.009862 1Cu 3py 0.015807 0.025756 0.033406 -0.003744 0.028905 -0.012085 1Cu 1dz2 -0.021245 0.028620 -0.001721 0.024184 0.049726 -0.051482 1Cu 1dxz 0.052064 0.006151 0.019015 -0.047022 -0.119770 0.008151 1Cu 1dyz 0.020029 0.087662 0.002352 -0.064886 0.019555 -0.032571 1Cu 1dx2y2 -0.005425 0.012806 -0.012885 -0.059053 -0.010702 -0.008712 1Cu 1dxy 0.026889 0.031937 -0.016006 0.102307 -0.056950 -0.045065 1Cu 2dz2 0.033688 -0.024944 0.002304 -0.033728 -0.064942 0.068456 1Cu 2dxz -0.075124 -0.009629 -0.027054 0.061468 0.170182 -0.010162 1Cu 2dyz -0.023210 -0.085137 -0.005329 0.086562 -0.015778 0.020433 1Cu 2dx2y2 0.008298 -0.014867 0.018141 0.082484 0.020284 0.010521 1Cu 2dxy -0.040743 -0.025368 0.017276 -0.147974 0.081157 0.057724 1Cu 3dz2 -0.005349 -0.057940 0.015396 -0.007748 -0.017463 -0.153996 1Cu 3dxz 0.011610 0.002037 0.032068 0.024314 -0.021384 0.025170 1Cu 3dyz -0.000989 -0.136992 0.011689 0.008883 -0.066275 -0.282775 1Cu 3dx2y2 -0.008735 -0.007683 -0.040372 -0.001301 -0.041205 -0.043901 1Cu 3dxy 0.008022 -0.074894 0.021100 0.040499 -0.010136 -0.146886 1Cu 4pz 0.062530 0.016207 0.105092 -0.475741 -0.339473 0.058998 1Cu 4px -0.057973 -0.042992 -0.205666 -0.191104 0.023588 0.034336 1Cu 4py -0.235539 0.192273 0.081577 0.348891 -0.451071 -0.033963 1Cu 4dz2 0.221987 0.047946 0.014240 0.065396 0.081602 0.365172 1Cu 4dxz -0.231298 0.012229 0.059517 -0.223221 0.046048 -0.008115 1Cu 4dyz 0.122364 0.152275 0.020802 -0.140449 -0.043949 1.056292 1Cu 4dx2y2 -0.034422 0.033874 -0.064288 -0.040414 -0.138067 0.110151 1Cu 4dxy -0.112183 0.303498 0.021420 0.095547 -0.308282 0.397399 1Cu 1f0 -0.002904 -0.002529 -0.003344 0.004230 0.002283 0.000117 1Cu 1f+1 -0.001658 0.003043 0.000656 0.005532 0.005591 -0.000007 1Cu 1f-1 0.000802 -0.004058 -0.002580 0.001849 -0.000318 -0.001951 1Cu 1f+2 0.001449 -0.002824 0.001219 -0.003047 -0.003398 0.000901 1Cu 1f-2 0.002311 0.005290 -0.002344 -0.004461 0.004111 0.003268 1Cu 1f+3 0.000878 0.000010 0.003365 0.004218 -0.003197 -0.000668 1Cu 1f-3 -0.000293 -0.004514 0.000768 -0.003346 0.006283 -0.001349 2C 1s 0.006321 -0.000145 0.004163 -0.004117 0.001390 -0.002925 2C 2s 0.018374 0.000236 0.008089 -0.010495 0.001076 -0.007607 2C 3s 0.036831 -0.070786 0.222930 -0.049366 0.060508 -0.086864 2C 4s -0.652157 0.169914 -1.285748 0.631917 0.241897 0.377507 2C 5s -0.468183 -0.770000 1.028799 0.806399 3.520531 -3.376702 2C 1pz -0.023338 -0.014732 0.040960 -0.004606 0.019020 -0.033311 2C 1px -0.073732 -0.061312 0.031434 -0.008750 0.016114 0.027210 2C 1py 0.136798 -0.011154 -0.047168 0.073911 -0.047097 -0.095826 2C 2pz -0.090061 0.092985 -0.410707 0.151461 0.031524 0.506115 2C 2px 0.026902 0.347875 -0.018930 0.028024 -0.094648 0.232781 2C 2py 0.050325 -0.136363 -0.123629 -0.332778 0.658405 -0.056410 2C 3pz -0.241254 -0.211306 0.150230 0.149837 0.855822 -0.657847 2C 3px -0.003570 0.007347 -0.016421 -0.013821 0.205155 -0.185589 2C 3py -0.298747 0.037179 0.122296 0.324393 0.374289 -0.268678 2C 1dz2 0.340163 0.048520 -0.125354 0.163796 -0.063272 -0.200988 2C 1dxz 0.289888 -0.065060 -0.134997 0.129445 -0.037938 -0.200697 2C 1dyz -0.136886 -0.058211 0.117417 -0.119285 0.032179 0.062712 2C 1dx2y2 -0.116393 0.013775 0.018619 0.084777 -0.029867 0.123716 2C 1dxy -0.113996 0.005650 0.014996 -0.001711 -0.014307 0.074370 2C 2dz2 -0.326837 -0.107443 0.043232 -0.061754 0.098122 0.334007 2C 2dxz -0.248886 0.212537 0.184131 -0.168676 0.245297 0.171179 2C 2dyz 0.076330 0.065643 -0.155918 -0.062971 0.010190 0.268475 2C 2dx2y2 0.238690 0.079366 -0.140518 0.125446 -0.314335 -0.085972 2C 2dxy 0.242429 0.262914 -0.078011 0.012582 -0.125779 0.015786 2C 1f0 -0.018067 -0.102171 -0.037755 0.101158 -0.003320 -0.023731 2C 1f+1 0.190379 0.051475 -0.009111 0.050834 0.078674 -0.118244 2C 1f-1 -0.198567 0.086011 0.071948 -0.086748 0.036030 0.244411 2C 1f+2 0.071797 0.211655 0.110625 -0.034728 -0.028491 -0.007806 2C 1f-2 -0.070849 0.048411 -0.048381 0.025830 -0.039678 0.036280 2C 1f+3 0.031697 0.164986 0.130226 -0.135314 0.062135 0.085083 2C 1f-3 0.268601 0.164865 -0.035404 0.022010 0.039845 -0.125703 3C 1s -0.002913 0.001426 0.003813 0.001829 0.004316 0.002963 3C 2s -0.007651 0.003278 0.007381 0.002182 0.010593 0.007501 3C 3s -0.028679 0.058936 0.212914 0.072738 0.071219 0.101355 3C 4s 0.275841 -0.275663 -1.274059 0.191738 -0.733160 -0.428132 3C 5s -0.510547 0.703178 0.682733 3.566236 -0.545731 3.513078 3C 1pz -0.018882 0.044312 -0.031608 -0.038556 -0.070392 0.079456 3C 1px -0.006943 0.075916 -0.008383 -0.018841 -0.010119 0.064777 3C 1py -0.008825 0.018134 -0.040412 -0.026790 -0.007444 -0.023547 3C 2pz 0.043667 -0.041711 -0.171748 0.649269 0.330895 0.017990 3C 2px -0.017701 -0.257337 -0.246407 0.285922 -0.091649 0.065244 3C 2py 0.067214 0.001083 0.343162 0.020960 0.175196 0.570093 3C 3pz -0.144629 0.127169 0.096321 0.300205 -0.254026 0.270190 3C 3px -0.056866 -0.019610 0.085537 0.277723 -0.139083 0.175980 3C 3py 0.001750 -0.085249 -0.036656 -0.857128 0.079373 -0.697919 3C 1dz2 0.067185 -0.052625 0.009403 0.043804 0.123522 0.019873 3C 1dxz 0.017322 -0.006981 0.022402 0.043349 0.075063 0.043534 3C 1dyz -0.041752 0.110759 -0.089676 -0.027338 -0.102561 0.088011 3C 1dx2y2 0.073196 -0.147237 0.154727 0.036799 0.180616 -0.289245 3C 1dxy 0.019501 -0.087026 -0.009712 0.012754 -0.029861 -0.064883 3C 2dz2 -0.039155 0.090997 0.090664 0.193371 0.086831 0.133604 3C 2dxz 0.013615 -0.207751 -0.009753 0.224309 0.052438 -0.111502 3C 2dyz 0.058648 -0.110172 0.135005 0.070010 -0.052226 0.228279 3C 2dx2y2 -0.055552 -0.018356 -0.178564 -0.285879 -0.237602 0.313022 3C 2dxy 0.005961 0.260050 0.075896 -0.101224 0.065307 0.188635 3C 1f0 -0.072427 0.256314 0.040847 0.033766 0.004083 0.214279 3C 1f+1 0.008816 -0.048355 -0.177837 -0.020675 -0.146587 0.136493 3C 1f-1 -0.032940 0.076259 0.045115 -0.025875 -0.048005 0.010380 3C 1f+2 -0.009349 -0.149741 -0.080295 0.011062 -0.095499 0.114863 3C 1f-2 0.025836 -0.119012 -0.090883 -0.088843 -0.110286 0.097330 3C 1f+3 0.023062 -0.188657 -0.139423 0.018322 -0.141287 -0.007148 3C 1f-3 0.059106 -0.120512 0.002820 -0.084195 0.031827 -0.115452 4C 1s -0.000621 -0.000491 0.003953 -0.004988 0.000672 0.001425 4C 2s -0.002696 -0.002613 0.013249 -0.012624 0.007204 0.002383 4C 3s -0.283128 0.271915 -0.255559 -0.063478 -0.591590 0.618321 4C 4s 2.214632 -1.504582 0.600402 1.159746 3.006987 -3.833600 4C 5s 1.534080 -0.480352 -0.501129 0.294790 0.131460 -4.452959 4C 1pz -0.030324 0.055631 0.124578 -0.081301 0.039421 0.105839 4C 1px -0.067750 -0.113890 -0.010610 0.003177 -0.004544 0.019665 4C 1py -0.120740 -0.025758 0.028098 0.014537 0.036956 0.054075 4C 2pz 0.150790 -0.537158 -0.854796 0.531822 0.646203 -0.421417 4C 2px 0.471455 0.927436 0.013874 -0.040407 0.208911 -0.005915 4C 2py 0.543049 0.105102 -0.036589 -0.079527 0.487325 -0.126675 4C 3pz -0.129782 -0.789298 0.527052 1.537394 3.356322 -5.151267 4C 3px 0.154485 -0.162901 0.192291 0.368100 0.555813 -0.940139 4C 3py -0.029158 -0.836683 0.303170 0.372944 2.479994 -3.571434 4C 1dz2 -0.101100 -0.019378 0.035080 -0.142398 0.099059 0.013042 4C 1dxz -0.118689 -0.061484 0.058383 -0.083459 0.049922 -0.000197 4C 1dyz 0.078880 0.039564 -0.117698 0.150715 -0.057286 0.012593 4C 1dx2y2 0.109146 -0.047436 -0.020667 -0.100458 0.035961 -0.000648 4C 1dxy 0.093730 -0.024754 -0.053738 0.019151 -0.019012 0.001807 4C 2dz2 -0.229763 -0.292065 -0.235292 0.501488 -0.819120 0.116723 4C 2dxz 0.311686 1.167428 0.026250 -0.088737 -0.617762 0.384818 4C 2dyz 0.114189 -0.133090 0.368832 -0.366195 0.033006 -0.357030 4C 2dx2y2 0.034049 -0.146151 -0.074098 0.588498 0.715983 -0.570429 4C 2dxy 0.309416 0.559393 0.206631 -0.014451 0.442144 -0.413146 4C 1f0 -0.170346 -0.044437 0.042009 -0.113953 0.034790 0.067619 4C 1f+1 -0.048029 0.074400 0.218119 -0.263462 0.030273 0.116580 4C 1f-1 -0.095421 -0.127979 -0.115691 0.102589 -0.071229 0.037912 4C 1f+2 -0.131991 -0.229586 -0.109109 0.081827 0.099294 -0.105471 4C 1f-2 -0.025721 0.231056 -0.217439 0.179844 -0.066636 -0.023699 4C 1f+3 0.130069 -0.095702 0.190644 -0.178766 0.073691 -0.038467 4C 1f-3 -0.257005 -0.147233 -0.270204 0.244239 -0.231830 0.046942 5C 1s -0.000700 -0.000315 0.003668 0.000902 0.004957 -0.001165 5C 2s -0.002573 0.000144 0.012025 0.008095 0.012964 -0.001462 5C 3s 0.097836 -0.230452 -0.197298 -0.645629 0.026283 -0.643491 5C 4s -0.469002 1.477645 0.355447 3.308637 -0.966581 3.924916 5C 5s 0.048299 0.488758 -0.544029 0.225413 -0.314735 4.416489 5C 1pz 0.026410 -0.070653 -0.004167 0.023964 -0.027751 -0.040943 5C 1px -0.022644 0.114599 0.094845 0.028795 0.065627 -0.051305 5C 1py 0.004167 0.024558 -0.097936 -0.030369 -0.075944 0.098677 5C 2pz -0.136506 0.518157 0.103999 0.478127 0.202557 0.040876 5C 2px 0.082939 -0.891923 -0.628190 0.293567 -0.504227 0.365745 5C 2py 0.001505 -0.246870 0.769573 -0.714872 0.479301 -0.327649 5C 3pz 0.010227 0.274757 -0.005216 2.294309 -0.217354 3.218207 5C 3px 0.008962 0.271855 -0.053959 1.341893 -0.207899 2.080537 5C 3py 0.630887 -1.006377 -0.275151 -3.364415 1.293560 -5.212623 5C 1dz2 -0.006245 0.050178 0.031698 -0.076127 -0.129269 0.022067 5C 1dxz 0.014584 0.026070 0.010234 -0.038118 -0.061471 -0.012830 5C 1dyz 0.041741 -0.053502 0.102456 0.059239 0.159247 0.011352 5C 1dx2y2 -0.025602 0.103496 -0.038824 -0.088284 -0.105229 -0.007293 5C 1dxy -0.017308 -0.025401 0.017196 -0.002939 0.000151 0.018341 5C 2dz2 0.044596 0.101757 0.177492 -0.188624 0.727766 -0.455249 5C 2dxz 0.062068 -0.615761 0.015305 -0.451537 0.215000 -0.322226 5C 2dyz 0.007704 -0.451944 -0.451619 -0.283162 -0.501909 -0.492614 5C 2dx2y2 -0.014346 -0.470583 -0.153498 1.208840 -0.070589 0.552830 5C 2dxy -0.044806 0.924693 0.206508 0.415434 0.281619 -0.003082 5C 1f0 0.031463 -0.181323 -0.151051 -0.096793 -0.134129 0.041383 5C 1f+1 0.044166 0.064285 -0.136800 -0.196870 -0.175366 -0.108991 5C 1f-1 0.094685 -0.260809 -0.183086 0.035352 -0.110073 -0.012361 5C 1f+2 -0.059265 0.054574 0.310544 0.154684 0.305308 -0.042815 5C 1f-2 -0.025423 0.280743 0.065419 0.108703 0.088489 0.064511 5C 1f+3 0.026117 0.015597 0.031479 -0.094708 0.073205 -0.125871 5C 1f-3 0.018445 -0.084653 -0.278562 -0.063747 -0.347495 0.089078 6C 1s 0.001397 0.000916 0.003693 -0.000568 -0.004982 -0.001260 6C 2s 0.004799 0.001936 0.012961 -0.007086 -0.013027 -0.001839 6C 3s -0.159764 0.171682 -0.326246 0.636263 -0.023521 -0.632218 6C 4s 0.700388 -1.254994 1.074205 -3.322022 0.958147 3.881991 6C 5s 0.006480 -0.461377 -0.406961 -0.316925 0.311639 4.427257 6C 1pz 0.040029 -0.064881 0.001524 0.025505 -0.025619 0.043386 6C 1px -0.054532 0.096435 -0.097898 0.021679 0.060951 0.049199 6C 1py 0.016824 0.039765 0.094579 -0.022909 -0.075271 -0.100436 6C 2pz -0.230154 0.473670 -0.174708 0.453425 0.190709 -0.048699 6C 2px 0.301135 -0.772060 0.619813 0.340259 -0.472018 -0.329271 6C 2py -0.098734 -0.369895 -0.643008 -0.757492 0.471773 0.324808 6C 3pz -0.082259 0.183334 -0.366571 2.333180 -0.211662 -3.174918 6C 3px -0.009561 0.228529 -0.204072 1.364271 -0.196187 -2.062061 6C 3py 0.830319 -0.819052 0.828022 -3.394113 1.280015 5.152111 6C 1dz2 0.018983 -0.038032 0.022117 0.074520 0.130817 0.023317 6C 1dxz -0.013709 -0.023864 0.008628 0.038112 0.063343 -0.012049 6C 1dyz -0.035359 0.064137 0.113087 -0.051235 -0.160395 0.009024 6C 1dx2y2 0.031104 -0.102485 -0.043270 0.084936 0.108070 -0.002646 6C 1dxy 0.022639 0.029385 0.010821 0.002884 -0.000155 0.016868 6C 2dz2 0.000635 -0.081537 0.139070 0.211772 -0.716217 -0.447379 6C 2dxz -0.108622 0.598706 -0.108315 0.450130 -0.221710 -0.320879 6C 2dyz -0.135883 0.354465 -0.535608 0.256740 0.488108 -0.496296 6C 2dx2y2 -0.050008 0.448127 -0.003843 -1.214377 0.046789 0.518853 6C 2dxy 0.175105 -0.866477 0.327979 -0.392414 -0.256035 0.009502 6C 1f0 0.083220 -0.148989 0.168599 -0.080442 -0.126613 -0.035828 6C 1f+1 0.064503 0.094494 0.154088 -0.185714 -0.177266 0.102204 6C 1f-1 0.158442 -0.215087 0.179468 0.051412 -0.103316 0.017668 6C 1f+2 -0.129975 -0.005986 -0.319712 0.126696 0.299880 0.041072 6C 1f-2 -0.068322 0.262980 -0.101127 0.103901 0.085503 -0.068124 6C 1f+3 0.022236 0.013875 -0.021055 -0.095400 0.074168 0.121203 6C 1f-3 0.080485 -0.032345 0.278510 -0.040735 -0.339723 -0.090586 7C 1s 0.000848 0.000774 0.003124 0.005266 -0.000658 0.001435 7C 2s 0.003402 0.003677 0.010810 0.013493 -0.007129 0.002304 7C 3s 0.274476 -0.290375 -0.256464 0.038225 0.590484 0.624180 7C 4s -2.218414 1.507639 0.786945 -1.051636 -3.010862 -3.853698 7C 5s -1.663566 0.318006 -0.359315 -0.239885 -0.137280 -4.440598 7C 1pz -0.041747 0.039406 -0.124706 -0.094128 0.041820 -0.108173 7C 1px -0.065254 -0.096932 0.045038 0.015813 -0.009577 -0.012757 7C 1py -0.122109 -0.030267 -0.007752 0.021500 0.033504 -0.049846 7C 2pz 0.230069 -0.444410 0.878467 0.630403 0.633321 0.451305 7C 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32O 3s 0.063146 -0.069881 0.093960 -0.044926 0.147804 0.001652 32O 4s -0.108992 0.146012 -0.160868 0.090949 -0.327344 0.000159 32O 5s 0.014582 -0.079506 -0.042049 -0.057555 0.213226 0.025741 32O 1pz -0.000779 0.022082 -0.006728 -0.002814 0.000247 -0.020692 32O 1px 0.021164 0.010430 0.024321 -0.014724 -0.009593 -0.004214 32O 1py -0.003348 0.008697 0.008151 0.004007 -0.012422 0.000923 32O 2pz -0.024468 -0.099721 0.012567 -0.026553 -0.037358 0.132601 32O 2px -0.039909 -0.054511 -0.023965 0.011280 0.037595 0.036513 32O 2py -0.004984 -0.001663 -0.039574 0.000133 -0.016583 0.001838 32O 3pz -0.034906 0.065597 0.022495 -0.037683 -0.088751 0.061363 32O 3px -0.019690 -0.018024 0.005960 -0.060442 0.067022 0.036899 32O 3py -0.011736 0.054545 -0.023822 0.025219 -0.055331 -0.004427 32O 1dz2 0.001383 0.000739 0.001613 -0.002641 0.001203 -0.002032 32O 1dxz 0.000744 0.000094 0.002726 0.002467 0.000375 -0.000030 32O 1dyz 0.000513 0.005752 0.000514 0.000390 -0.001462 -0.005575 32O 1dx2y2 -0.003555 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-0.018363 -0.036332 -0.081575 -0.100477 33O 3s 0.452489 0.040728 0.070406 0.219023 0.608738 0.735212 33O 4s -1.089404 -0.862640 0.234214 -0.135281 -1.080155 -1.318137 33O 5s 1.784856 -1.345340 0.027197 1.643793 4.118912 5.430946 33O 1pz -0.079726 -0.088162 0.186347 0.067206 -0.245821 -0.104979 33O 1px -0.042132 0.027459 0.032761 0.026853 -0.024072 0.022905 33O 1py -0.003999 -0.041623 -0.058816 -0.072844 -0.112114 -0.072892 33O 2pz 0.242617 -0.246283 -0.325523 0.008958 0.887447 0.584265 33O 2px 0.088416 0.481498 -0.336887 -0.371011 -0.114323 -0.377332 33O 2py 0.004131 0.071282 0.228384 0.322087 0.302709 0.268680 33O 3pz 0.163509 -0.108171 0.315828 0.018343 -0.193346 0.233133 33O 3px -0.580762 0.484202 -0.040306 -0.517803 -1.101305 -1.580918 33O 3py -0.101869 0.215952 -0.013663 -0.107197 -0.596692 -0.538550 33O 1dz2 -0.003012 -0.003587 0.007827 0.016424 0.001344 0.002211 33O 1dxz 0.006637 -0.008432 0.009752 0.010353 -0.001600 0.003896 33O 1dyz 0.005946 -0.006369 -0.008928 -0.005820 0.012180 0.002376 33O 1dx2y2 -0.000531 0.013527 -0.007308 -0.000998 -0.003242 -0.002541 33O 1dxy 0.002140 0.002301 0.010622 0.007925 -0.001123 0.004343 33O 2dz2 0.135056 -0.001628 -0.221433 -0.195631 0.209709 0.041673 33O 2dxz -0.139920 0.072907 0.006926 -0.024466 -0.139477 -0.138789 33O 2dyz -0.002749 0.018153 0.092986 0.171518 0.032342 0.107926 33O 2dx2y2 0.014030 -0.061319 0.099659 0.105640 -0.030416 0.065111 33O 2dxy 0.031667 -0.059587 -0.125745 -0.189675 0.014408 -0.033709 33O 1f0 -0.018165 0.011721 0.027155 0.030525 -0.018552 -0.010085 33O 1f+1 0.020295 0.017735 -0.020485 -0.015806 0.007863 -0.006801 33O 1f-1 0.001389 0.000906 -0.018293 -0.016588 0.018557 -0.003076 33O 1f+2 -0.006293 -0.030833 0.020611 0.014454 0.013393 0.020005 33O 1f-2 0.001847 0.007822 0.010441 0.002717 -0.001857 -0.000540 33O 1f+3 0.024585 -0.006422 0.003669 0.026023 0.005220 0.020290 33O 1f-3 0.003752 -0.002631 -0.008072 -0.012658 0.021331 0.006298 34O 1s 0.000455 -0.013617 -0.004004 -0.022742 0.011057 0.030572 34O 2s 0.002257 -0.050355 -0.011159 -0.078112 0.036581 0.105764 34O 3s -0.037302 0.490597 0.018536 0.550039 -0.219544 -0.778246 34O 4s 0.215149 -1.588509 0.294494 -0.805030 0.135029 1.406229 34O 5s -0.313468 1.455621 -0.216675 4.327694 -1.718530 -5.553268 34O 1pz -0.049940 -0.082597 -0.057782 -0.083243 0.063109 0.065642 34O 1px 0.016467 -0.105958 0.059221 -0.094287 0.002395 0.084710 34O 1py -0.107909 0.187377 -0.202501 0.203313 0.081592 -0.096516 34O 2pz 0.141482 0.253586 0.199856 0.186566 -0.247330 -0.198031 34O 2px 0.031639 -0.142581 0.123071 0.678053 -0.387360 -0.649023 34O 2py 0.280781 -0.417384 0.512133 -0.695408 -0.184594 0.375098 34O 3pz -0.049511 -0.133406 0.046835 -0.735133 0.191074 0.720565 34O 3px 0.041012 0.233797 0.124013 0.835010 -0.380274 -1.430409 34O 3py -0.316600 0.279096 -0.281776 0.745476 -0.261828 -0.586944 34O 1dz2 0.005382 -0.008087 0.003835 0.002081 0.003924 -0.001985 34O 1dxz -0.007103 -0.004244 -0.012497 0.008256 0.007897 0.002916 34O 1dyz 0.001322 -0.002932 0.005053 -0.009871 -0.002442 0.005057 34O 1dx2y2 -0.002296 0.005585 -0.016392 -0.001633 0.017918 0.003756 34O 1dxy -0.002470 0.002352 -0.000942 -0.006626 0.006662 0.000165 34O 2dz2 0.012120 -0.034121 -0.007731 -0.085489 0.045446 0.097554 34O 2dxz 0.047826 0.073450 0.168571 -0.017920 -0.211295 -0.048991 34O 2dyz -0.025678 -0.002402 -0.055307 -0.009050 0.083931 0.071915 34O 2dx2y2 0.053151 -0.014707 0.152879 0.028882 -0.167162 -0.110766 34O 2dxy 0.114740 -0.125205 0.225394 -0.245856 -0.149989 0.101065 34O 1f0 0.004852 -0.003585 0.013265 0.009286 -0.011896 -0.013990 34O 1f+1 -0.000979 0.005386 -0.022002 -0.004290 0.037673 0.017240 34O 1f-1 0.013210 -0.014412 0.015496 0.004986 -0.007072 0.003714 34O 1f+2 0.002888 -0.007381 0.002390 -0.018919 -0.005463 0.009873 34O 1f-2 0.018449 -0.009752 0.032939 -0.026203 -0.024146 -0.000193 34O 1f+3 0.005029 0.011580 0.012521 -0.024978 -0.012781 0.023501 34O 1f-3 0.013562 -0.024696 0.013731 -0.000955 -0.005165 -0.003759 35O 1s -0.023447 0.012598 0.005651 -0.008007 -0.020826 -0.028558 35O 2s -0.076052 0.047022 0.018956 -0.028748 -0.071245 -0.099088 35O 3s 0.467931 -0.462857 -0.104792 0.248102 0.487540 0.751785 35O 4s -0.467132 1.471390 -0.080745 -0.695139 -0.614169 -1.476253 35O 5s 2.085721 -1.508966 -0.817476 1.484891 3.965634 5.261600 35O 1pz 0.046751 0.202028 0.073938 -0.020442 -0.172646 -0.064786 35O 1px 0.075470 0.072276 0.027103 -0.015300 -0.053500 -0.062239 35O 1py 0.115441 0.163047 -0.112761 -0.135693 -0.084743 -0.080428 35O 2pz -0.063776 -0.509033 -0.234816 0.023989 0.563827 0.228346 35O 2px 0.319244 0.181690 -0.318423 -0.044479 0.584565 0.433130 35O 2py -0.099790 -0.255693 0.233824 0.430903 0.413171 0.357804 35O 3pz -0.016953 0.279037 0.300264 -0.348992 -0.835689 -0.670904 35O 3px 0.882809 -0.292333 -0.061662 0.272815 0.837795 1.447062 35O 3py 0.370507 0.149832 -0.012146 -0.025516 -0.217682 0.073625 35O 1dz2 0.010904 0.006590 0.000556 0.009868 0.002167 0.000214 35O 1dxz -0.006639 0.003226 0.006810 0.009466 0.003729 0.002854 35O 1dyz 0.001358 -0.004755 -0.002928 -0.001222 0.011733 0.004227 35O 1dx2y2 -0.017735 -0.009119 0.010481 0.012233 -0.008691 -0.003555 35O 1dxy -0.007778 -0.003584 -0.006410 -0.002055 0.002020 -0.000851 35O 2dz2 -0.093078 -0.015595 -0.061435 -0.066472 -0.009335 -0.075231 35O 2dxz 0.016357 -0.132982 -0.102745 -0.098013 0.166578 0.010684 35O 2dyz -0.004189 -0.067059 -0.039945 0.008958 0.099340 0.049059 35O 2dx2y2 0.227452 0.048204 -0.173230 -0.185284 0.087925 0.070927 35O 2dxy 0.010124 -0.048313 0.128842 0.220248 0.065006 0.103085 35O 1f0 -0.003292 -0.010968 0.011996 0.005672 0.000912 0.000383 35O 1f+1 -0.009271 -0.002586 0.028944 0.032497 -0.022136 0.001208 35O 1f-1 -0.012578 -0.015667 0.024278 0.018961 -0.011215 0.000625 35O 1f+2 -0.010634 0.018582 0.016256 0.015852 -0.023457 -0.009566 35O 1f-2 -0.016690 -0.004478 -0.000301 -0.014132 0.016692 0.004783 35O 1f+3 0.003696 0.010764 -0.013908 -0.010468 -0.015705 -0.010965 35O 1f-3 -0.030020 -0.020502 0.003067 -0.018775 -0.009475 -0.019991 528 529 530 531 532 533 3.66485 3.66607 3.66666 3.71173 3.72405 3.72663 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.001169 0.004804 0.001172 0.000680 0.000006 -0.002426 0Cu 2s -0.000520 0.003112 0.000877 0.004802 0.000759 -0.001239 0Cu 3s -0.016900 0.071102 0.017530 0.017220 0.001165 -0.035250 0Cu 4s 0.021342 -0.097155 -0.026405 -0.075154 -0.022225 0.052636 0Cu 5s -0.016102 -0.013541 0.172467 0.659982 0.119725 -0.902558 0Cu 6s -0.028229 0.077764 -0.020125 0.035597 0.307599 0.052803 0Cu 1pz -0.001237 0.000031 0.008028 0.007696 0.003582 0.002296 0Cu 1px -0.000970 0.001651 0.002633 -0.022162 -0.005319 -0.006186 0Cu 1py -0.000819 -0.005854 0.000694 -0.001448 0.004768 -0.005237 0Cu 2pz 0.003962 0.001137 -0.031637 -0.032093 -0.013014 -0.010447 0Cu 2px 0.003895 -0.005407 -0.010951 0.091917 0.018876 0.027697 0Cu 2py 0.002943 0.022495 -0.001081 0.005823 -0.018693 0.021635 0Cu 3pz 0.005622 -0.016814 0.043270 0.068553 0.012239 0.030122 0Cu 3px -0.005716 -0.004424 0.022260 -0.194666 -0.007764 -0.080364 0Cu 3py -0.003016 -0.022097 -0.017799 -0.011046 0.033903 -0.048908 0Cu 1dz2 0.169975 0.028922 0.171617 -0.042541 -0.054583 0.050679 0Cu 1dxz 0.154583 -0.001462 -0.132142 -0.017609 0.002289 0.024058 0Cu 1dyz -0.076804 -0.088344 -0.059011 0.001538 -0.064988 -0.004451 0Cu 1dx2y2 0.181262 -0.045473 0.014738 0.036017 0.033050 -0.034850 0Cu 1dxy -0.022835 0.195324 -0.056115 0.021993 0.199474 -0.018163 0Cu 2dz2 -0.276026 -0.045875 -0.271223 0.064198 0.079826 -0.073696 0Cu 2dxz -0.239419 -0.000113 0.203617 0.021482 -0.011063 -0.027222 0Cu 2dyz 0.094563 0.128856 0.083101 -0.001439 0.099947 0.009265 0Cu 2dx2y2 -0.287439 0.068746 -0.022032 -0.047930 -0.041234 0.039885 0Cu 2dxy 0.026371 -0.306131 0.081139 -0.031347 -0.312578 0.024079 0Cu 3dz2 0.247989 0.023723 0.211951 -0.011592 0.015069 0.009461 0Cu 3dxz 0.145144 0.002311 -0.139153 0.046653 0.083022 -0.054170 0Cu 3dyz 0.181415 -0.082198 0.012349 -0.011085 -0.023145 -0.011837 0Cu 3dx2y2 0.217025 -0.052625 -0.004639 -0.054054 -0.083142 0.071313 0Cu 3dxy 0.068946 0.217816 -0.037229 -0.012535 0.181806 0.015355 0Cu 4pz -0.251710 0.278494 0.455719 -0.118864 -0.045225 -0.122472 0Cu 4px -0.057759 0.259322 0.011965 0.442125 -0.164778 0.553028 0Cu 4py 0.011079 -0.519325 0.359063 0.057110 -0.189813 0.334061 0Cu 4dz2 -0.098547 0.066060 -0.010407 0.086482 0.637061 -0.524170 0Cu 4dxz 0.034441 -0.116465 0.072723 0.122831 0.688177 -0.502282 0Cu 4dyz -0.285009 0.116261 -0.253946 0.034621 0.266371 -0.239753 0Cu 4dx2y2 0.021436 0.056423 -0.077949 -0.281589 -0.944972 0.716915 0Cu 4dxy -0.034909 0.128861 -0.175518 -0.124107 -0.315083 0.143751 0Cu 1f0 -0.002062 0.005497 -0.000062 -0.001446 0.006235 -0.005223 0Cu 1f+1 0.000751 -0.001457 -0.001667 0.001265 -0.003606 0.003386 0Cu 1f-1 0.003233 0.003774 -0.011132 0.000095 -0.001032 -0.001441 0Cu 1f+2 -0.004121 0.011114 0.004470 0.003869 -0.008932 0.005405 0Cu 1f-2 0.002553 0.007298 -0.005382 0.000934 -0.003887 0.000983 0Cu 1f+3 0.001558 -0.003963 -0.001121 0.003386 -0.009230 0.007111 0Cu 1f-3 0.000003 0.002044 -0.003397 0.001109 -0.005152 0.002832 1Cu 1s -0.001442 0.004760 0.001055 -0.000771 0.000355 -0.002420 1Cu 2s -0.001214 0.002946 0.000780 -0.004835 -0.000551 -0.001365 1Cu 3s -0.021800 0.070225 0.015757 -0.018519 0.004118 -0.035345 1Cu 4s 0.033008 -0.094587 -0.024197 0.076538 0.014208 0.055676 1Cu 5s -0.095964 -0.034588 0.165902 -0.647177 -0.007096 -0.914414 1Cu 6s 0.003724 0.083010 -0.002074 -0.037340 -0.312480 0.015301 1Cu 1pz 0.004492 0.000718 -0.007157 0.007577 0.003818 -0.001753 1Cu 1px 0.001542 -0.001705 -0.001672 -0.022042 -0.006006 0.005402 1Cu 1py -0.002094 0.005279 -0.001676 -0.001452 0.004067 0.005707 1Cu 2pz -0.017939 -0.004354 0.027838 -0.031645 -0.014118 0.008469 1Cu 2px -0.005999 0.005676 0.007076 0.091466 0.022002 -0.024792 1Cu 2py 0.008882 -0.020105 0.005116 0.005806 -0.015825 -0.023497 1Cu 3pz 0.027574 0.024497 -0.033629 0.068250 0.015812 -0.028110 1Cu 3px 0.008358 0.003543 -0.014819 -0.194108 -0.017262 0.077798 1Cu 3py -0.020549 0.016932 0.009583 -0.010542 0.027708 0.052417 1Cu 1dz2 -0.235500 -0.053224 0.016181 0.044320 0.050293 0.060930 1Cu 1dxz -0.025157 -0.035594 -0.197132 0.012797 -0.005947 0.020103 1Cu 1dyz 0.122825 -0.048596 0.013526 -0.000088 0.064553 0.001506 1Cu 1dx2y2 -0.120562 -0.105346 -0.098737 -0.040074 -0.027249 -0.040892 1Cu 1dxy -0.016813 0.196170 -0.045993 -0.025138 -0.196026 -0.040455 1Cu 2dz2 0.377783 0.086277 -0.021273 -0.066964 -0.073949 -0.089194 1Cu 2dxz 0.040609 0.053230 0.304827 -0.013950 0.015487 -0.020075 1Cu 2dyz -0.164878 0.076741 -0.011650 -0.000777 -0.099440 0.000234 1Cu 2dx2y2 0.191514 0.163834 0.158502 0.054575 0.034051 0.048178 1Cu 2dxy 0.037398 -0.303844 0.072804 0.036311 0.307739 0.059047 1Cu 3dz2 -0.318024 -0.088457 0.002338 0.014078 -0.012621 0.010932 1Cu 3dxz -0.015243 -0.029489 -0.196624 -0.050913 -0.077284 -0.068332 1Cu 3dyz -0.111029 -0.137400 -0.090723 0.011583 0.024927 -0.013697 1Cu 3dx2y2 -0.131684 -0.122203 -0.139533 0.047304 0.074798 0.078467 1Cu 3dxy -0.103203 0.186556 -0.092832 0.007897 -0.182171 -0.005806 1Cu 4pz 0.205949 -0.290056 -0.470009 -0.131850 -0.069154 0.110918 1Cu 4px 0.054553 -0.255163 -0.025513 0.441589 -0.099099 -0.568547 1Cu 4py 0.061475 0.532417 -0.343216 0.046939 -0.149488 -0.351376 1Cu 4dz2 0.046751 0.099433 0.063684 -0.080373 -0.582120 -0.612736 1Cu 4dxz -0.030464 -0.130313 0.045507 -0.118703 -0.618386 -0.580250 1Cu 4dyz 0.324164 0.239001 -0.014587 -0.032823 -0.269931 -0.301475 1Cu 4dx2y2 0.020252 0.055111 -0.090245 0.275528 0.846756 0.830244 1Cu 4dxy 0.099433 0.157203 -0.137754 0.121385 0.281125 0.170930 1Cu 1f0 0.000271 -0.005930 -0.000464 -0.001625 0.005593 0.006056 1Cu 1f+1 -0.000901 0.001363 0.001473 0.001396 -0.003136 -0.003723 1Cu 1f-1 -0.003656 -0.003707 0.011085 0.000409 -0.001040 0.001304 1Cu 1f+2 0.003649 -0.011165 -0.004574 0.003939 -0.008301 -0.006400 1Cu 1f-2 0.001009 -0.006575 0.006754 0.001259 -0.003824 -0.001524 1Cu 1f+3 -0.000914 0.004144 0.001167 0.003631 -0.008258 -0.008120 1Cu 1f-3 -0.001564 -0.002311 0.002812 0.001291 -0.004742 -0.003443 2C 1s -0.000155 0.000128 -0.000234 0.000158 -0.000369 -0.000850 2C 2s -0.000036 0.000570 -0.001074 0.000926 -0.000106 -0.001940 2C 3s -0.001774 -0.031614 0.014867 -0.039153 -0.133163 0.032853 2C 4s -0.004069 0.130798 -0.069233 0.171201 0.744345 0.042236 2C 5s -0.107341 -0.490044 0.104759 -0.321825 -0.088937 -0.076584 2C 1pz -0.034220 -0.018203 0.031035 -0.036885 -0.043712 0.031262 2C 1px 0.104261 0.007411 -0.080356 0.063574 0.001889 -0.003804 2C 1py 0.041003 -0.007982 -0.031315 0.021477 -0.020384 0.007588 2C 2pz -0.284476 0.084119 0.031663 -0.037288 0.331490 0.057556 2C 2px 0.624352 0.187450 -0.183356 0.360043 -0.003045 -0.226516 2C 2py 0.210778 0.084420 -0.113069 0.181063 0.217238 0.066194 2C 3pz 0.024041 -0.099179 -0.025856 -0.048382 -0.008486 -0.067728 2C 3px -0.158413 -0.041746 0.188722 -0.064788 0.165479 0.060585 2C 3py -0.076643 -0.053947 0.073363 -0.061871 0.071950 0.010976 2C 1dz2 0.029838 -0.006398 0.027992 0.027233 0.003559 0.019304 2C 1dxz 0.032197 -0.023854 -0.121339 0.009105 -0.010823 0.016300 2C 1dyz 0.092582 0.014129 -0.049001 0.038258 -0.054087 0.007037 2C 1dx2y2 0.143537 0.041987 -0.086483 0.083820 0.012417 -0.043664 2C 1dxy -0.291985 -0.061320 0.101621 -0.187072 -0.016447 0.068549 2C 2dz2 -0.095340 0.017545 -0.084069 -0.011272 0.084154 0.016861 2C 2dxz -0.016322 0.068056 0.224622 -0.002552 0.035444 -0.006710 2C 2dyz 0.048554 0.071887 -0.059764 0.084561 0.156333 -0.044507 2C 2dx2y2 0.070424 -0.014960 -0.049235 0.036398 -0.052423 -0.063736 2C 2dxy -0.080006 0.065056 0.223374 -0.035985 0.028259 -0.054310 2C 1f0 0.005803 -0.025645 -0.107888 0.037169 0.016997 0.025896 2C 1f+1 -0.000148 0.026479 0.088757 -0.020917 -0.014161 -0.021233 2C 1f-1 0.137089 0.047447 -0.079709 0.125350 0.076932 -0.020036 2C 1f+2 0.074845 0.019058 -0.004560 0.036193 -0.026377 -0.011695 2C 1f-2 -0.291893 -0.012596 0.236082 -0.235459 -0.049953 0.000030 2C 1f+3 -0.229733 -0.005088 0.128239 -0.168439 -0.012393 0.016497 2C 1f-3 0.033658 -0.007982 -0.056907 0.018756 0.027012 0.023668 3C 1s -0.000228 0.000210 0.000163 -0.000030 -0.001284 -0.001065 3C 2s -0.000228 0.001413 0.000415 -0.000559 -0.003919 -0.002310 3C 3s -0.033429 -0.038731 -0.005901 0.022740 0.092097 0.018069 3C 4s 0.170206 0.211320 -0.020591 -0.097701 -0.398819 0.080098 3C 5s -0.239038 0.221351 -0.026809 0.127674 0.564952 -0.377470 3C 1pz 0.020507 0.073569 0.011866 -0.039373 0.014106 -0.001279 3C 1px -0.036811 -0.109549 -0.011952 0.075223 0.013884 0.014837 3C 1py 0.006042 -0.012362 0.008724 0.008236 -0.040327 -0.017736 3C 2pz 0.224322 0.337037 0.075823 -0.295540 -0.053727 0.031017 3C 2px -0.348068 -0.411629 -0.230289 0.354699 -0.187566 0.153084 3C 2py -0.114516 -0.052505 -0.007831 0.037577 0.273990 -0.020153 3C 3pz -0.026503 -0.095352 -0.031043 0.079962 -0.008693 -0.014676 3C 3px 0.003960 0.237045 0.000745 -0.045129 0.188904 -0.090158 3C 3py 0.048499 -0.000040 0.000816 -0.024182 -0.047331 0.118899 3C 1dz2 -0.118035 -0.187217 -0.063468 0.146117 -0.024985 0.017681 3C 1dxz 0.128044 0.212819 0.084137 -0.181267 0.023453 -0.033986 3C 1dyz 0.062630 0.044526 0.047401 -0.055218 -0.035314 -0.030003 3C 1dx2y2 0.035184 -0.069690 0.023615 -0.015773 -0.018130 -0.028009 3C 1dxy -0.015226 0.131213 -0.008812 -0.027951 0.005439 -0.021549 3C 2dz2 0.025535 -0.105425 0.030555 0.015143 0.062840 0.035446 3C 2dxz -0.008130 0.174718 -0.066087 -0.076312 -0.012763 0.030667 3C 2dyz -0.103283 0.042191 -0.060642 0.038458 0.130411 0.017068 3C 2dx2y2 -0.038232 0.266177 -0.031262 -0.076999 0.122677 -0.018089 3C 2dxy 0.112638 -0.087965 0.089715 -0.030522 0.090245 -0.017916 3C 1f0 -0.066162 -0.021684 -0.030827 0.073179 0.029960 0.025264 3C 1f+1 0.064018 0.095812 0.032267 -0.076997 0.049491 -0.003254 3C 1f-1 0.092648 0.231689 0.026712 -0.187717 -0.027562 -0.005877 3C 1f+2 0.060309 0.243955 0.005441 -0.181133 0.003838 -0.009057 3C 1f-2 -0.092004 -0.232060 -0.030423 0.201029 0.066655 0.007576 3C 1f+3 -0.064785 0.041119 -0.059719 0.007823 -0.040754 0.022555 3C 1f-3 -0.003151 0.157737 -0.027106 -0.109445 0.017620 -0.016943 4C 1s -0.000665 0.000039 0.001188 -0.000358 -0.001679 -0.002040 4C 2s -0.002416 -0.000093 0.003615 -0.001258 -0.002812 -0.005814 4C 3s 0.011136 0.086817 -0.020275 0.038990 0.025079 0.007440 4C 4s 0.107103 -0.534012 -0.045503 -0.161892 -0.037722 0.124704 4C 5s 0.206899 -0.600376 -0.173211 0.071147 0.012125 0.950033 4C 1pz -0.006142 0.025285 -0.001068 -0.013763 -0.001937 -0.003525 4C 1px -0.048362 -0.036021 0.057803 -0.000319 -0.024091 -0.027680 4C 1py -0.019707 -0.004052 0.019168 -0.004909 -0.001252 -0.002765 4C 2pz -0.286144 -0.027240 0.157253 -0.085179 0.410222 0.054379 4C 2px 1.059455 0.147738 -0.837533 0.718310 0.464474 0.028743 4C 2py 0.210829 0.061935 -0.214323 0.204746 0.325769 0.010234 4C 3pz -0.027526 -0.763670 0.038636 -0.200750 0.315842 0.367417 4C 3px -0.010350 -0.039606 -0.042686 -0.296588 -0.693846 -0.029231 4C 3py -0.000453 -0.490646 0.012650 -0.237969 -0.097768 0.202080 4C 1dz2 0.039939 0.008120 -0.029290 0.039099 -0.003722 0.006087 4C 1dxz -0.054292 -0.018202 0.061696 -0.073476 -0.031956 0.010463 4C 1dyz 0.016360 0.018254 -0.013991 0.014299 0.050974 -0.017229 4C 1dx2y2 0.030995 0.025568 -0.004952 0.003447 0.035971 -0.023277 4C 1dxy -0.070851 -0.018925 0.024038 -0.026096 0.009308 -0.007077 4C 2dz2 -0.213390 -0.085356 0.008550 -0.178038 -0.121633 -0.075827 4C 2dxz 0.321597 0.143356 0.052438 0.263128 -0.013848 -0.239249 4C 2dyz 0.100743 -0.092506 -0.044812 0.025470 -0.181615 -0.040229 4C 2dx2y2 0.065435 -0.068031 -0.107317 0.107876 0.113829 0.154919 4C 2dxy 0.023918 0.047779 0.224666 -0.079370 0.032341 0.018777 4C 1f0 -0.054224 -0.006565 0.010186 -0.088905 -0.000030 0.026695 4C 1f+1 0.053512 0.013214 0.011619 0.078931 -0.051131 -0.022066 4C 1f-1 0.115169 0.005340 -0.079830 0.073876 -0.012520 -0.021315 4C 1f+2 -0.092341 -0.020040 0.095220 -0.052935 -0.001413 0.007044 4C 1f-2 -0.216950 -0.020413 0.178823 -0.120941 0.051727 0.029833 4C 1f+3 -0.454978 -0.035836 0.353579 -0.336450 -0.113518 0.048250 4C 1f-3 -0.230621 -0.022677 0.187980 -0.175419 -0.041573 -0.019535 5C 1s -0.000437 -0.002944 0.000115 0.000596 -0.000671 -0.001794 5C 2s -0.001444 -0.008217 0.000574 0.002092 -0.003180 -0.005542 5C 3s 0.042936 -0.013976 -0.001181 -0.017801 0.002093 0.064619 5C 4s -0.162266 0.507265 0.024480 -0.054335 0.203507 -0.215920 5C 5s -0.006186 0.762977 -0.052923 -0.102941 -0.167799 0.514627 5C 1pz -0.004695 -0.044504 -0.005444 0.010186 -0.004259 -0.004806 5C 1px 0.005138 0.056766 0.030901 0.002034 -0.024578 0.018239 5C 1py 0.012217 0.063581 0.002490 -0.019788 0.015284 0.003565 5C 2pz 0.161399 0.475677 0.021224 -0.297654 -0.271920 -0.016995 5C 2px -0.376681 -1.090765 -0.132115 0.767103 0.119265 0.079627 5C 2py -0.190959 -0.520123 -0.021655 0.278032 0.325268 -0.005808 5C 3pz -0.168439 0.370322 0.015693 0.101085 0.442709 -0.116065 5C 3px -0.023585 0.166866 -0.081212 -0.232121 -0.475471 -0.066433 5C 3py 0.220294 -0.575703 0.032817 -0.158331 -0.459215 0.158802 5C 1dz2 -0.031724 -0.068267 -0.018818 0.058768 0.005218 -0.002222 5C 1dxz 0.029748 0.029746 0.024865 -0.022591 0.016728 0.014468 5C 1dyz -0.003806 -0.008680 -0.000342 -0.022761 0.020076 0.025586 5C 1dx2y2 0.022490 0.069364 0.022633 -0.037800 -0.031951 -0.017931 5C 1dxy -0.009919 -0.068487 -0.000921 0.064892 0.010959 0.005818 5C 2dz2 0.083144 -0.121734 0.076372 -0.029104 0.025481 -0.020905 5C 2dxz -0.066233 0.147101 -0.067693 -0.121642 0.066944 -0.109498 5C 2dyz -0.060234 -0.020804 -0.079404 0.091122 -0.114832 0.045660 5C 2dx2y2 -0.146376 0.093245 -0.154938 0.061539 -0.024020 0.194701 5C 2dxy 0.279278 0.194583 0.119879 -0.321885 -0.101388 -0.012182 5C 1f0 -0.131006 -0.407968 -0.030317 0.313298 0.017106 0.026086 5C 1f+1 0.126053 0.316596 0.044201 -0.260347 -0.030926 -0.044475 5C 1f-1 0.055089 0.166225 0.011439 -0.106827 0.032730 -0.014977 5C 1f+2 0.089070 0.325530 0.020662 -0.220076 -0.027207 -0.026257 5C 1f-2 -0.026550 -0.046512 -0.012361 0.026441 -0.048325 0.024023 5C 1f+3 -0.028269 -0.003391 -0.011602 0.058319 -0.006297 0.016629 5C 1f-3 0.022300 0.168769 0.001113 -0.017902 -0.016967 0.002573 6C 1s 0.001122 -0.002513 0.000664 -0.000440 0.000887 -0.001635 6C 2s 0.003122 -0.006904 0.002212 -0.001609 0.003840 -0.005020 6C 3s -0.025376 -0.032840 -0.030081 0.011543 -0.005057 0.063075 6C 4s -0.047415 0.537440 0.092243 0.070772 -0.206466 -0.235126 6C 5s -0.178617 0.708742 -0.134635 0.099599 0.061192 0.526426 6C 1pz -0.021354 0.037839 -0.004252 0.009158 -0.005434 0.004743 6C 1px 0.043567 -0.048988 -0.014007 0.001214 -0.021600 -0.021131 6C 1py 0.029348 -0.052503 0.012829 -0.017695 0.016988 -0.002213 6C 2pz 0.288882 -0.383738 0.159326 -0.285046 -0.271355 -0.011244 6C 2px -0.718259 0.891114 -0.280699 0.765287 0.127412 -0.055022 6C 2py -0.317744 0.409803 -0.183938 0.260664 0.319247 0.032473 6C 3pz 0.001568 -0.421794 -0.092448 0.090144 0.465004 0.175086 6C 3px -0.021938 -0.193320 0.058777 -0.235718 -0.454930 0.017491 6C 3py -0.008203 0.652338 0.098692 -0.146465 -0.499095 -0.223861 6C 1dz2 0.055000 -0.048877 0.015726 -0.055855 -0.005779 -0.003078 6C 1dxz -0.048491 0.016879 -0.003463 0.024239 -0.018802 0.013380 6C 1dyz 0.005245 -0.003836 0.002839 0.024844 -0.023538 0.024839 6C 1dx2y2 -0.053079 0.053743 -0.006518 0.037603 0.034968 -0.014560 6C 1dxy 0.030387 -0.061183 0.015538 -0.064090 -0.011438 0.004039 6C 2dz2 -0.063057 -0.154955 0.015648 0.026572 -0.019367 -0.021569 6C 2dxz 0.047256 0.162553 -0.032200 0.119106 -0.049792 -0.114176 6C 2dyz 0.093724 0.005147 -0.023645 -0.097201 0.112723 0.053327 6C 2dx2y2 0.170942 0.154820 -0.041117 -0.071188 -0.007306 0.190066 6C 2dxy -0.339852 0.081020 -0.121592 0.318360 0.100314 0.000977 6C 1f0 -0.245817 0.333546 -0.117263 0.307309 0.020285 -0.021716 6C 1f+1 0.224007 -0.253684 0.090655 -0.261655 -0.037358 0.039512 6C 1f-1 0.100312 -0.137405 0.049802 -0.107552 0.031424 0.019046 6C 1f+2 0.185101 -0.273323 0.088767 -0.216829 -0.030617 0.021004 6C 1f-2 -0.040489 0.031313 -0.014728 0.026169 -0.044093 -0.027913 6C 1f+3 -0.026546 -0.008669 -0.011801 0.056817 -0.004315 -0.017177 6C 1f-3 0.072167 -0.148290 0.032399 -0.016004 -0.017052 -0.003373 7C 1s -0.000157 0.000139 0.002014 0.000885 0.001891 -0.001819 7C 2s -0.000128 0.000365 0.006366 0.002819 0.003472 -0.005456 7C 3s -0.032100 0.081422 -0.036140 -0.050321 -0.032956 0.003549 7C 4s 0.149889 -0.544004 -0.141113 0.145714 0.061099 0.135739 7C 5s 0.146220 -0.619680 -0.289118 -0.114467 -0.073241 0.937455 7C 1pz 0.001366 -0.027466 -0.012067 -0.020908 -0.001164 0.003444 7C 1px -0.010825 0.024914 -0.080524 -0.004791 -0.027509 0.024492 7C 1py -0.002938 -0.000643 -0.034122 -0.008690 -0.001484 0.003454 7C 2pz -0.104228 -0.044832 -0.232127 -0.057357 0.408264 0.001961 7C 2px 0.274217 0.110769 1.300880 0.753701 0.474538 0.040758 7C 2py 0.026773 -0.014513 0.325385 0.221977 0.329032 0.034455 7C 3pz -0.237957 0.711595 -0.147171 -0.219463 0.296487 -0.327819 7C 3px -0.050684 0.027651 0.037423 -0.297344 -0.702722 -0.068144 7C 3py -0.151158 0.463965 -0.064103 -0.249495 -0.114040 -0.221271 7C 1dz2 -0.012763 -0.003776 -0.049967 -0.042583 0.002493 0.005784 7C 1dxz 0.006600 -0.006930 0.085372 0.077288 0.031764 0.015169 7C 1dyz -0.010593 0.013959 -0.029124 -0.019650 -0.048404 -0.023279 7C 1dx2y2 -0.028541 0.011707 -0.039116 -0.009560 -0.034272 -0.028484 7C 1dxy 0.039803 0.002358 0.054116 0.022285 -0.008792 -0.008926 7C 2dz2 0.170349 -0.009469 0.152184 0.183439 0.126028 -0.054472 7C 2dxz -0.312636 0.026742 -0.148315 -0.255180 0.041222 -0.239695 7C 2dyz -0.013157 -0.119657 -0.092875 -0.026244 0.187565 -0.017006 7C 2dx2y2 0.054042 -0.069315 -0.100416 -0.102864 -0.122483 0.138786 7C 2dxy -0.170163 0.014395 0.164008 0.094176 -0.026235 0.014767 7C 1f0 -0.034690 -0.011882 -0.047824 -0.092270 0.003988 -0.026510 7C 1f+1 0.047984 0.006827 0.013353 0.073113 -0.052945 0.014993 7C 1f-1 0.034286 0.025726 0.140236 0.081492 -0.015267 0.019290 7C 1f+2 -0.012182 0.001710 -0.125819 -0.054126 -0.004796 -0.008492 7C 1f-2 -0.042279 -0.033649 -0.275341 -0.125623 0.052462 -0.024426 7C 1f+3 -0.111999 -0.076278 -0.539308 -0.344922 -0.108281 -0.065372 7C 1f-3 -0.048054 -0.033990 -0.295927 -0.185562 -0.046173 0.011937 8C 1s -0.000043 0.000212 0.000174 0.000009 0.001450 -0.000909 8C 2s -0.000625 0.001155 0.000071 0.000443 0.004306 -0.001861 8C 3s 0.039969 -0.020778 0.026206 -0.018368 -0.093978 0.010424 8C 4s -0.178227 0.133133 -0.169309 0.074914 0.380899 0.107843 8C 5s 0.108421 0.335409 0.150114 -0.111020 -0.561487 -0.449883 8C 1pz 0.044389 -0.058762 0.012981 -0.037920 0.013977 0.001994 8C 1px -0.071400 0.090119 -0.030487 0.075060 0.016446 -0.013428 8C 1py 0.005073 0.016175 -0.002650 0.009462 -0.042855 0.014044 8C 2pz 0.306781 -0.220593 0.143117 -0.276665 -0.047419 -0.035145 8C 2px -0.528957 0.248478 -0.101330 0.364207 -0.165064 -0.164918 8C 2py -0.118805 0.008521 -0.090166 0.031576 0.276345 0.043374 8C 3pz -0.063605 0.068378 -0.014701 0.077697 -0.004531 0.015612 8C 3px 0.085958 -0.224729 0.028367 -0.045938 0.179305 0.113208 8C 3py 0.035720 0.026342 0.038125 -0.020877 -0.043924 -0.126790 8C 1dz2 0.181732 -0.124263 0.050495 -0.141191 0.021099 0.018240 8C 1dxz -0.214763 0.148422 -0.050800 0.183096 -0.019485 -0.035344 8C 1dyz -0.086823 0.014075 -0.011788 0.054299 0.038359 -0.026617 8C 1dx2y2 -0.020925 -0.074686 0.002346 0.019954 0.023002 -0.025449 8C 1dxy -0.027341 0.128003 -0.013860 0.026610 -0.001935 -0.022966 8C 2dz2 0.000988 -0.109197 0.023227 -0.015089 -0.069894 0.029230 8C 2dxz -0.013097 0.175857 -0.070358 0.071902 0.009585 0.030003 8C 2dyz 0.095576 0.087460 0.021515 -0.033027 -0.135776 0.004068 8C 2dx2y2 -0.031786 0.256370 -0.025496 0.071286 -0.119440 -0.029341 8C 2dxy -0.103605 -0.128541 0.010657 0.034859 -0.089728 -0.024153 8C 1f0 -0.073249 -0.004438 -0.025288 0.072978 0.034910 -0.021658 8C 1f+1 0.093663 -0.060650 0.028288 -0.075658 0.049632 0.008480 8C 1f-1 0.157659 -0.180852 0.069105 -0.182503 -0.027899 0.000078 8C 1f+2 0.126071 -0.206336 0.067782 -0.179299 0.001281 0.007352 8C 1f-2 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0.020883 34O 2dxz -0.182348 0.258902 -0.108562 0.242326 0.008975 -0.043849 34O 2dyz 0.100259 -0.115915 0.045053 -0.080211 -0.021582 -0.000385 34O 2dx2y2 0.005393 -0.094744 -0.006788 0.015355 -0.019445 -0.019990 34O 2dxy 0.042902 -0.097693 0.033911 -0.042806 -0.010972 0.021205 34O 1f0 -0.018406 0.020532 -0.007512 0.015562 -0.008626 -0.007700 34O 1f+1 -0.026287 0.019768 -0.009176 0.022139 0.001058 -0.001165 34O 1f-1 0.021626 -0.021557 0.014576 -0.020665 0.001640 0.001058 34O 1f+2 0.017007 -0.022349 0.003815 -0.019842 -0.002423 -0.000963 34O 1f-2 -0.002700 0.028531 -0.001321 0.013532 0.007140 0.002645 34O 1f+3 0.039761 -0.046847 0.012615 -0.038909 -0.006631 0.006014 34O 1f-3 -0.021079 0.005869 -0.006683 0.021731 0.003122 -0.002776 35O 1s 0.002545 0.003123 -0.008132 0.002316 -0.008995 -0.006405 35O 2s 0.008892 0.010918 -0.027250 0.009227 -0.030059 -0.022916 35O 3s -0.082969 -0.094862 0.145015 -0.129055 0.199485 0.197095 35O 4s 0.249384 0.172476 -0.067258 0.481067 -0.255251 -0.480508 35O 5s -0.088811 0.352365 1.306489 0.095464 0.905727 0.539717 35O 1pz 0.028491 -0.029157 -0.075438 -0.037875 -0.030150 0.053672 35O 1px 0.008766 -0.017989 0.020552 0.026652 -0.029669 -0.070188 35O 1py 0.021585 -0.003682 -0.092865 -0.061926 -0.077062 -0.036120 35O 2pz -0.085617 0.081047 0.297684 0.104411 0.121432 -0.134110 35O 2px 0.049691 0.083012 0.204124 0.128221 0.228606 0.133643 35O 2py 0.020856 0.056576 0.536520 0.342122 0.304862 0.093055 35O 3pz 0.018876 -0.129050 -0.423799 -0.186028 -0.380479 -0.162157 35O 3px 0.153491 0.144871 0.281879 -0.065868 -0.024689 -0.256903 35O 3py -0.038559 0.058557 -0.091123 -0.023742 -0.362678 -0.292333 35O 1dz2 -0.003322 0.000530 0.005949 0.002860 0.006933 0.005846 35O 1dxz -0.000855 -0.000224 -0.017307 0.002986 -0.002895 -0.001440 35O 1dyz 0.008321 -0.001401 0.002559 0.002943 0.007851 0.005462 35O 1dx2y2 0.000447 0.001379 0.019745 0.012246 -0.002497 0.002418 35O 1dxy -0.003285 0.000206 -0.020245 -0.004717 -0.005138 -0.002848 35O 2dz2 -0.027605 -0.015247 0.056338 0.011619 -0.008225 0.013835 35O 2dxz -0.034716 0.008288 0.080145 0.027863 0.006677 -0.046388 35O 2dyz 0.023332 0.023979 0.164364 0.049199 0.049912 -0.002223 35O 2dx2y2 -0.040712 -0.035471 -0.191231 -0.112077 -0.031300 -0.013423 35O 2dxy 0.055733 0.067706 0.284877 0.207237 0.079094 0.018270 35O 1f0 -0.017969 -0.010104 -0.021004 -0.019141 0.005040 -0.002675 35O 1f+1 -0.015786 -0.006662 -0.071217 -0.042864 -0.008306 0.001932 35O 1f-1 -0.007311 -0.003305 -0.017121 -0.008594 0.007513 0.008085 35O 1f+2 -0.010872 -0.004981 -0.006961 -0.001978 0.000119 -0.002221 35O 1f-2 0.005018 -0.004331 -0.030922 -0.011722 -0.002858 0.003191 35O 1f+3 -0.007143 -0.002666 -0.040380 -0.021047 -0.009122 -0.001754 35O 1f-3 0.012578 0.003514 0.017691 0.013968 -0.002750 0.007693 534 535 536 537 538 539 3.77277 3.77778 3.77801 3.78671 3.79062 3.79530 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.015014 0.003058 0.000548 0.002938 -0.004220 0.003811 0Cu 2s -0.010677 0.002706 0.000479 0.000538 -0.002961 -0.000225 0Cu 3s -0.223833 0.046464 0.008332 0.041309 -0.062850 0.051926 0Cu 4s 0.318330 -0.071943 -0.012112 -0.037265 0.089262 -0.045934 0Cu 5s -0.529179 0.171483 -0.056509 -0.210136 -0.189707 -0.446096 0Cu 6s -0.058674 0.043934 -0.006309 -0.055428 0.034675 -0.101722 0Cu 1pz -0.002536 -0.001048 0.003045 -0.001968 0.001680 -0.005788 0Cu 1px 0.001480 -0.006386 0.001163 0.014132 0.000299 0.011903 0Cu 1py -0.004973 0.002176 -0.003300 0.004889 0.000253 0.000503 0Cu 2pz 0.012719 0.003185 -0.012419 0.008036 -0.007387 0.023982 0Cu 2px -0.006040 0.025982 -0.004999 -0.057571 -0.001490 -0.049792 0Cu 2py 0.020973 -0.007757 0.015453 -0.019832 -0.001181 -0.002066 0Cu 3pz -0.053282 0.010341 0.025962 -0.016303 0.020445 -0.049803 0Cu 3px 0.010114 -0.048074 0.013775 0.113475 0.005100 0.109400 0Cu 3py -0.052557 0.002558 -0.055559 0.031621 0.004019 0.007351 0Cu 1dz2 0.073680 0.146354 -0.175181 -0.027768 -0.351473 0.049741 0Cu 1dxz -0.110715 -0.257924 0.248965 0.074243 -0.163125 -0.044144 0Cu 1dyz 0.045942 -0.041017 0.094435 -0.077000 0.210267 0.048653 0Cu 1dx2y2 -0.062439 -0.090242 0.123014 -0.159629 -0.282537 -0.005466 0Cu 1dxy -0.178844 0.022648 -0.098521 0.298275 -0.014718 -0.172881 0Cu 2dz2 -0.118332 -0.237533 0.287001 0.045464 0.580902 -0.078795 0Cu 2dxz 0.183158 0.415664 -0.404015 -0.115957 0.269179 0.072881 0Cu 2dyz -0.076139 0.062338 -0.151086 0.119016 -0.343006 -0.076772 0Cu 2dx2y2 0.096174 0.146028 -0.200944 0.253232 0.463971 0.007410 0Cu 2dxy 0.290098 -0.036738 0.161216 -0.488212 0.024747 0.281428 0Cu 3dz2 0.087069 0.189461 -0.228884 -0.032220 -0.416434 0.045855 0Cu 3dxz -0.182898 -0.296568 0.307009 0.043771 -0.208772 -0.059179 0Cu 3dyz 0.052680 -0.017185 0.104975 -0.038000 0.309450 0.039903 0Cu 3dx2y2 -0.035408 -0.111976 0.165672 -0.132453 -0.324762 0.004344 0Cu 3dxy -0.214563 0.015462 -0.144382 0.407936 0.012859 -0.219512 0Cu 4pz 0.588498 -0.439062 -0.074470 0.090940 -0.116767 0.034254 0Cu 4px 0.094703 -0.052226 -0.093011 -0.283393 -0.006782 -0.210977 0Cu 4py 0.341897 0.223867 0.588936 0.325101 -0.032281 -0.193983 0Cu 4dz2 -0.027415 -0.155473 0.104645 -0.143451 -0.125441 0.258983 0Cu 4dxz -0.155421 0.079145 -0.138355 -0.131933 0.026219 0.371772 0Cu 4dyz -0.094039 -0.305517 0.361025 -0.119214 -0.584551 0.022615 0Cu 4dx2y2 0.124199 0.016199 0.103566 0.299606 0.121999 -0.552465 0Cu 4dxy 0.075261 -0.173897 0.059628 0.004612 -0.156450 -0.125887 0Cu 1f0 0.000072 -0.006096 -0.007449 -0.002430 -0.000341 0.003041 0Cu 1f+1 -0.003148 0.001670 -0.003667 0.001081 0.000059 -0.001369 0Cu 1f-1 -0.012693 0.003004 -0.005457 -0.004738 0.002734 0.002322 0Cu 1f+2 0.004149 -0.007852 -0.002078 -0.001098 -0.001466 -0.002891 0Cu 1f-2 -0.003566 -0.002512 -0.006902 -0.003871 -0.000641 0.000872 0Cu 1f+3 -0.006220 0.005813 0.003863 0.003004 -0.000176 -0.004345 0Cu 1f-3 0.001314 0.000042 -0.002299 -0.002558 -0.000453 0.000021 1Cu 1s -0.014989 0.003414 0.000515 -0.002069 -0.004101 -0.002654 1Cu 2s -0.010771 0.002161 0.000730 0.000101 -0.003029 0.001023 1Cu 3s -0.223635 0.050465 0.008283 -0.028317 -0.061326 -0.034722 1Cu 4s 0.319458 -0.068005 -0.015080 0.018694 0.088490 0.021844 1Cu 5s -0.552971 0.008947 0.004430 0.235923 -0.215362 0.475562 1Cu 6s -0.067215 -0.017668 0.021348 0.057463 0.021736 0.109128 1Cu 1pz 0.001937 -0.003552 -0.000695 -0.002183 -0.001360 -0.005930 1Cu 1px -0.003129 -0.004473 0.002983 0.014252 -0.001030 0.011899 1Cu 1py 0.005627 0.002528 0.000662 0.005085 -0.000125 0.000302 1Cu 2pz -0.010409 0.014447 0.003395 0.008923 0.006041 0.024622 1Cu 2px 0.012779 0.018317 -0.011909 -0.058088 0.004538 -0.049841 1Cu 2py -0.023560 -0.011007 -0.004906 -0.020834 0.000665 -0.001220 1Cu 3pz 0.051155 -0.026817 -0.017045 -0.018196 -0.017266 -0.051683 1Cu 3px -0.023182 -0.036903 0.018376 0.114591 -0.011588 0.110066 1Cu 3py 0.057022 0.031043 0.036928 0.036185 -0.003327 0.005335 1Cu 1dz2 0.019901 -0.229170 0.004479 0.026174 -0.350026 -0.074401 1Cu 1dxz -0.016527 0.377126 -0.052082 -0.068925 -0.149868 0.030639 1Cu 1dyz 0.062685 0.076134 0.030793 0.078173 0.214322 -0.035934 1Cu 1dx2y2 -0.022900 0.173098 -0.016778 0.170364 -0.270748 -0.007421 1Cu 1dxy -0.184961 -0.036880 -0.044129 -0.304163 -0.030304 0.174688 1Cu 2dz2 -0.030793 0.373447 -0.005310 -0.042892 0.578907 0.119512 1Cu 2dxz 0.030993 -0.611266 0.083129 0.107197 0.247599 -0.050746 1Cu 2dyz -0.101633 -0.119268 -0.052506 -0.121073 -0.348586 0.056082 1Cu 2dx2y2 0.032223 -0.280780 0.025092 -0.270764 0.444754 0.014087 1Cu 2dxy 0.300209 0.060645 0.072335 0.497970 0.050398 -0.284227 1Cu 3dz2 0.015857 -0.297222 0.003881 0.030288 -0.419794 -0.074458 1Cu 3dxz -0.070638 0.463690 -0.056914 -0.036941 -0.192080 0.043324 1Cu 3dyz 0.060529 0.067193 0.060374 0.039562 0.303234 -0.020717 1Cu 3dx2y2 0.012945 0.214904 -0.001960 0.145286 -0.310960 -0.020827 1Cu 3dxy -0.223158 -0.057008 -0.074989 -0.418828 -0.010589 0.223287 1Cu 4pz -0.659767 -0.063965 0.308723 0.096592 0.101256 0.042828 1Cu 4px -0.090262 0.060509 0.109918 -0.279009 0.013474 -0.214438 1Cu 4py -0.345505 -0.255309 -0.595009 0.265669 0.046718 -0.181891 1Cu 4dz2 0.022368 0.170790 -0.068826 0.151670 -0.103307 -0.265817 1Cu 4dxz -0.192535 -0.124961 -0.054835 0.122500 0.039402 -0.362014 1Cu 4dyz 0.024938 0.494587 -0.038613 0.142360 -0.555819 -0.063352 1Cu 4dx2y2 0.131781 0.044714 0.117440 -0.298969 0.091286 0.545167 1Cu 4dxy 0.121326 0.130447 -0.088706 -0.007843 -0.150584 0.107815 1Cu 1f0 -0.000661 0.002440 0.009391 -0.001640 0.000086 0.003216 1Cu 1f+1 0.003768 0.002910 0.001397 0.001158 0.000130 -0.001530 1Cu 1f-1 0.013522 0.003110 0.002836 -0.004144 -0.002816 0.001987 1Cu 1f+2 -0.005543 -0.002238 0.007023 -0.000983 0.001281 -0.003140 1Cu 1f-2 0.003656 0.002953 0.006935 -0.003232 0.000592 0.000687 1Cu 1f+3 0.006848 -0.001379 -0.006204 0.002412 0.000577 -0.004581 1Cu 1f-3 -0.001000 0.001948 0.001533 -0.002530 0.000387 -0.000184 2C 1s -0.000537 -0.006053 0.003746 0.001700 0.005574 -0.001744 2C 2s -0.001537 -0.018245 0.010774 0.007026 0.013238 -0.006374 2C 3s 0.038436 0.282332 -0.127182 -0.280265 0.004698 0.181575 2C 4s -0.177335 -0.801647 0.280431 1.200949 -0.329994 -0.703897 2C 5s -0.032640 1.102757 -0.484238 -0.591691 1.242462 0.495358 2C 1pz 0.014329 0.157236 -0.075057 -0.116683 -0.039767 0.087304 2C 1px -0.003588 0.041219 -0.043633 -0.041021 -0.006074 -0.009151 2C 1py 0.012092 0.074568 -0.044881 -0.046410 -0.023960 0.027822 2C 2pz -0.445630 -0.688504 0.224744 0.537288 0.189582 -0.706956 2C 2px 0.913342 -0.160786 0.344191 0.501306 -0.103733 0.715962 2C 2py 0.212750 -0.611558 0.354505 0.596603 -0.069424 -0.141279 2C 3pz -0.044057 0.152640 -0.052082 -0.038607 0.191751 0.071282 2C 3px 0.023449 -0.023441 -0.032734 -0.162814 0.000094 0.025783 2C 3py 0.014633 0.132954 -0.079825 0.051039 0.294274 -0.013187 2C 1dz2 0.156419 0.026091 0.013293 0.044604 -0.021217 0.075686 2C 1dxz -0.206363 0.003537 -0.057581 0.012538 0.006765 -0.168724 2C 1dyz 0.095369 0.142564 -0.057357 -0.121020 -0.019806 0.159933 2C 1dx2y2 0.120221 0.010989 0.019181 0.084036 0.027927 0.075727 2C 1dxy -0.394758 0.102266 -0.125342 -0.172323 0.088351 -0.237709 2C 2dz2 -0.379531 -0.326370 0.066280 0.137194 0.125825 -0.428641 2C 2dxz 0.526626 -0.199972 0.280759 0.245367 -0.022607 0.362888 2C 2dyz -0.045954 -0.532469 0.261617 0.412372 0.097412 -0.280944 2C 2dx2y2 -0.014543 0.131854 -0.076547 -0.123327 -0.078994 0.082221 2C 2dxy 0.406806 -0.173622 0.223029 0.195605 -0.066495 0.278636 2C 1f0 -0.227138 -0.039882 -0.057647 -0.029012 0.154123 -0.238257 2C 1f+1 0.261527 -0.171485 0.193368 0.207227 0.113334 0.143311 2C 1f-1 0.022072 -0.177166 0.078787 0.098361 -0.007166 -0.110248 2C 1f+2 0.092547 0.117301 -0.032786 -0.073642 0.018646 0.125522 2C 1f-2 0.056116 0.009696 0.054699 0.098134 -0.080967 0.146684 2C 1f+3 -0.140347 -0.122251 0.063920 0.045261 0.066877 -0.058496 2C 1f-3 -0.114839 0.048277 -0.066047 -0.028162 -0.005333 -0.088713 3C 1s -0.000907 -0.001502 0.000613 -0.006919 -0.005703 0.003094 3C 2s -0.002284 -0.006934 0.002801 -0.020628 -0.013387 0.009396 3C 3s 0.042315 0.316818 -0.143100 0.286622 0.003376 -0.120443 3C 4s -0.148622 -1.439408 0.625230 -0.692938 0.287056 0.262429 3C 5s -0.008324 0.791338 -0.308698 0.982491 -1.302771 -0.426298 3C 1pz 0.021308 0.044356 -0.017924 0.080353 0.022937 -0.027357 3C 1px -0.014311 0.042351 -0.009604 0.027350 0.017573 -0.045589 3C 1py -0.032983 -0.116443 0.070111 -0.183983 -0.044750 0.061904 3C 2pz -0.113925 -0.230289 0.641831 -0.721248 0.044181 -0.039940 3C 2px 0.215720 -0.895102 -0.693162 0.020541 0.000901 0.890985 3C 2py 0.169340 0.709213 -0.385958 0.717295 0.167158 -0.150375 3C 3pz -0.004396 -0.074033 0.029921 0.154255 -0.284221 -0.068326 3C 3px -0.043841 0.018280 -0.052783 -0.000718 -0.129398 -0.045078 3C 3py 0.016168 -0.114924 0.000680 -0.126780 0.214603 0.054187 3C 1dz2 0.042886 -0.120937 -0.238760 0.024011 0.032427 0.198097 3C 1dxz -0.034364 0.206611 0.271915 -0.083535 0.038334 -0.199663 3C 1dyz -0.053998 -0.067575 0.229920 -0.212189 -0.001562 -0.018450 3C 1dx2y2 -0.058876 0.131430 0.148669 -0.044532 -0.043296 -0.130369 3C 1dxy 0.024591 -0.124529 -0.122819 -0.030574 -0.006916 0.115345 3C 2dz2 -0.049086 0.201607 0.213341 0.029870 -0.003196 -0.216081 3C 2dxz 0.078539 -0.284768 -0.168309 -0.070213 -0.055443 0.270351 3C 2dyz 0.152848 0.244742 -0.433175 0.613109 0.089710 -0.016721 3C 2dx2y2 0.153535 0.047055 -0.420120 0.471000 0.111224 0.114025 3C 2dxy -0.115957 0.532690 0.369206 0.128538 0.059505 -0.511587 3C 1f0 0.054166 -0.009783 -0.209660 0.151494 -0.010243 0.040915 3C 1f+1 -0.021872 0.084604 0.141337 0.055117 0.075473 -0.127381 3C 1f-1 0.027992 0.024096 -0.004325 0.118319 -0.092896 0.005644 3C 1f+2 0.050265 0.023224 -0.044341 0.122196 -0.063330 0.060998 3C 1f-2 -0.030826 0.130820 -0.027361 0.093820 0.039787 -0.159438 3C 1f+3 0.074146 -0.248125 -0.187021 -0.018436 -0.028944 0.241326 3C 1f-3 0.106375 -0.028462 -0.226856 0.322179 0.155528 0.119577 4C 1s 0.001126 -0.009748 0.005291 0.004487 0.005904 -0.003605 4C 2s 0.001927 -0.028087 0.015444 0.013689 0.017123 -0.010527 4C 3s 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0.022136 -0.001365 4C 1dxy 0.036448 -0.024706 0.031386 0.036344 -0.038170 0.042567 4C 2dz2 -0.340266 0.205907 -0.207996 -0.202376 -0.033478 -0.241727 4C 2dxz 0.589425 0.002929 0.164848 0.118783 -0.211966 0.512984 4C 2dyz 0.135677 0.214604 -0.052997 -0.369501 0.105356 0.288893 4C 2dx2y2 0.113882 -0.002454 0.042348 0.329436 0.122125 -0.030544 4C 2dxy 0.211912 0.056118 0.040226 0.043492 0.087956 0.222118 4C 1f0 -0.197536 0.026773 -0.065558 -0.063121 -0.029681 -0.097157 4C 1f+1 0.197928 -0.037739 0.060074 -0.061035 0.014870 0.118815 4C 1f-1 0.142130 0.089115 -0.019435 0.021289 -0.098916 0.136654 4C 1f+2 0.172589 -0.026844 0.075826 0.122692 -0.091844 0.117230 4C 1f-2 -0.109372 0.038946 -0.059868 0.015116 -0.117726 -0.144568 4C 1f+3 -0.059415 0.010177 0.029843 -0.144773 0.114093 0.058528 4C 1f-3 0.075132 -0.033513 0.059343 0.145849 -0.108095 0.026893 5C 1s -0.000414 -0.002418 0.001867 -0.012138 -0.005177 0.004927 5C 2s -0.002444 -0.008276 0.006233 -0.034404 -0.015818 0.013680 5C 3s 0.025402 -0.014431 -0.007773 0.109887 0.266378 -0.033329 5C 4s 0.017990 0.607860 -0.309878 1.138890 -0.677665 -0.498418 5C 5s 0.397517 -0.058651 0.057575 0.035346 -0.670345 -0.003974 5C 1pz -0.015305 -0.011689 0.085817 -0.092349 0.002667 0.003678 5C 1px 0.012780 -0.080750 -0.125104 -0.008876 -0.014101 0.071884 5C 1py 0.017346 -0.004516 -0.042003 0.137547 0.060219 -0.044840 5C 2pz 0.062273 -0.524638 -0.149968 -0.113633 -0.244877 0.301753 5C 2px -0.411512 0.074287 0.744141 -0.693068 -0.032259 -0.381693 5C 2py 0.044573 1.091742 -0.337668 0.433497 -0.080014 -0.266270 5C 3pz 0.087724 0.549424 -0.275029 0.625691 -0.684705 -0.209756 5C 3px 0.132091 0.247114 0.105949 0.688557 -0.519389 -0.383245 5C 3py -0.115648 -0.610401 0.275780 -1.286405 1.462118 0.567815 5C 1dz2 0.008635 0.000984 0.035517 -0.012001 0.046114 -0.036231 5C 1dxz 0.032980 -0.025096 -0.045857 0.067365 0.033221 0.017210 5C 1dyz 0.030390 0.061890 -0.046820 -0.035618 -0.084167 0.043027 5C 1dx2y2 -0.016786 -0.071462 -0.008004 -0.013385 0.040556 0.043801 5C 1dxy -0.006617 0.023185 0.044846 -0.076000 -0.010113 -0.014455 5C 2dz2 -0.022032 0.176407 0.025644 -0.150485 0.072026 0.023918 5C 2dxz 0.056844 0.193870 -0.149172 0.038780 0.078176 0.097029 5C 2dyz 0.004434 -0.526782 -0.065920 -0.104103 0.159369 0.250710 5C 2dx2y2 0.096651 -0.373637 -0.197265 -0.014441 -0.158231 0.292706 5C 2dxy -0.193830 0.129202 0.660433 -0.308253 -0.061226 -0.443696 5C 1f0 -0.048301 -0.079275 0.005983 -0.141007 0.034416 0.032548 5C 1f+1 0.019018 -0.079057 0.131047 -0.009556 0.076811 0.000542 5C 1f-1 -0.019291 0.002980 0.164984 -0.045153 0.126695 -0.090300 5C 1f+2 0.033742 0.083482 -0.070244 -0.043989 -0.169405 0.045344 5C 1f-2 0.044647 -0.171979 -0.145057 0.066106 0.005305 0.174298 5C 1f+3 0.087951 -0.100945 -0.281797 0.107487 0.060675 0.157204 5C 1f-3 -0.000636 -0.165724 -0.037342 0.041008 0.053800 0.001589 6C 1s 0.000195 0.002615 -0.001584 0.012113 -0.004518 -0.005499 6C 2s -0.000209 0.009396 -0.005196 0.034409 -0.013903 -0.015296 6C 3s 0.027862 -0.008915 -0.001559 -0.113626 0.262733 0.054860 6C 4s -0.141786 -0.530966 0.337047 -1.117785 -0.757946 0.454686 6C 5s 0.407084 0.004646 0.037748 -0.023959 -0.671687 -0.073926 6C 1pz 0.002942 -0.072515 -0.035844 -0.096561 -0.007320 0.006411 6C 1px -0.015066 0.052598 0.140483 0.002201 0.010798 0.073240 6C 1py -0.014736 0.031262 0.017917 0.140122 -0.053509 -0.050548 6C 2pz -0.156702 -0.191647 0.496173 -0.093867 0.218516 0.301989 6C 2px 0.322870 -0.611504 -0.432287 -0.745249 0.015447 -0.381074 6C 2py 0.241566 0.902495 -0.662472 0.420350 0.136412 -0.253537 6C 3pz 0.066752 0.514515 -0.282405 0.608013 0.733734 -0.145540 6C 3px -0.096015 0.051811 -0.302052 0.657703 0.558112 -0.335992 6C 3py -0.032029 -0.508064 0.361026 -1.249720 -1.544446 0.441789 6C 1dz2 0.012741 0.021063 0.025292 0.012470 0.045123 0.036562 6C 1dxz 0.033425 -0.027727 -0.039196 -0.071767 0.032686 -0.015718 6C 1dyz 0.008367 -0.080107 0.017795 0.033548 -0.084074 -0.053590 6C 1dx2y2 -0.001564 0.039259 -0.062066 0.010771 0.044743 -0.038340 6C 1dxy -0.007167 0.020480 0.039873 0.079504 -0.007490 0.013083 6C 2dz2 -0.063458 -0.086543 0.137937 0.156194 0.072829 -0.019272 6C 2dxz -0.010856 -0.249268 0.064060 -0.045005 0.072371 -0.094347 6C 2dyz 0.118317 0.251933 -0.449079 0.084106 0.191658 -0.229884 6C 2dx2y2 0.158605 0.051230 -0.409490 -0.006238 -0.135143 -0.305654 6C 2dxy -0.143926 0.473632 0.472787 0.350924 -0.078833 0.438799 6C 1f0 0.026024 -0.057581 0.072047 -0.139077 -0.046119 0.032276 6C 1f+1 -0.050451 -0.136630 -0.023396 -0.011194 -0.078387 -0.000502 6C 1f-1 0.000833 -0.122867 -0.101408 -0.053389 -0.123274 -0.094579 6C 1f+2 -0.001216 0.106931 -0.020528 -0.044554 0.173095 0.055098 6C 1f-2 -0.065796 0.018159 0.215165 0.080497 -0.016088 0.172053 6C 1f+3 -0.075768 0.177662 0.236029 0.128033 -0.064671 0.152445 6C 1f-3 -0.035258 -0.069188 0.148123 0.048249 -0.056198 -0.003589 7C 1s 0.004220 0.009463 -0.003560 -0.004658 0.006085 0.003398 7C 2s 0.010894 0.027838 -0.010279 -0.014121 0.017620 0.010070 7C 3s -0.017306 -0.088761 0.020212 0.035780 -0.263033 -0.027832 7C 4s -0.400238 -0.975756 0.409766 0.541741 0.597356 -0.379884 7C 5s 0.129510 0.011231 -0.056350 -0.018681 0.848923 0.070376 7C 1pz 0.014388 -0.115200 0.039992 0.022655 -0.069335 -0.046076 7C 1px -0.158243 -0.020896 -0.011368 0.004668 0.002577 0.067763 7C 1py -0.063800 -0.071749 0.014050 0.057998 0.001420 -0.014298 7C 2pz -0.265074 -0.668252 0.197170 0.912790 0.148973 -0.310716 7C 2px 0.712213 0.089571 0.343427 0.017149 0.000190 -0.680547 7C 2py 0.190243 -0.361679 0.266209 0.258019 -0.223371 -0.366887 7C 3pz 0.318503 1.260321 -0.540758 -0.595807 -1.426347 0.444088 7C 3px 0.237070 0.233387 -0.223390 0.232942 -0.318541 -0.151394 7C 3py 0.296514 0.732955 -0.342382 -0.484086 -0.776552 0.315339 7C 1dz2 -0.026822 -0.035649 0.013032 0.054802 0.052374 -0.002381 7C 1dxz 0.073031 -0.017337 0.016239 0.006448 0.037077 -0.067758 7C 1dyz -0.059392 -0.045432 0.000067 -0.036115 -0.099112 0.029676 7C 1dx2y2 -0.017760 0.050138 -0.027952 0.013972 0.025168 0.005073 7C 1dxy 0.043350 0.032349 0.005564 -0.031752 -0.034776 -0.041135 7C 2dz2 -0.393937 -0.213730 -0.019701 0.189671 -0.057239 0.237657 7C 2dxz 0.588715 -0.000506 0.169284 -0.081580 -0.178068 -0.527641 7C 2dyz 0.085873 -0.214406 0.125246 0.368554 0.119437 -0.293110 7C 2dx2y2 0.099951 0.019241 0.056642 -0.330462 0.113084 0.049422 7C 2dxy 0.184726 -0.051935 0.093445 -0.030548 0.100971 -0.216235 7C 1f0 0.205365 0.024095 0.045331 -0.058008 0.040436 -0.091351 7C 1f+1 -0.211967 -0.022649 -0.025868 -0.064951 -0.030294 0.121059 7C 1f-1 -0.114504 0.098847 -0.071876 0.016643 0.093950 0.140167 7C 1f+2 -0.184644 -0.039775 -0.052028 0.114667 0.082458 0.123186 7C 1f-2 0.115187 0.037035 0.019108 0.018623 0.129989 -0.132920 7C 1f+3 0.066661 -0.019376 -0.011822 -0.151393 -0.122596 0.045704 7C 1f-3 -0.098756 -0.050079 -0.032148 0.138722 0.106942 0.044797 8C 1s -0.000544 0.001516 -0.001426 0.006945 -0.005322 -0.003513 8C 2s -0.000560 0.006506 -0.005388 0.020655 -0.012155 -0.010383 8C 3s -0.044564 -0.299202 0.177204 -0.285555 -0.021619 0.119726 8C 4s 0.252450 1.344764 -0.772522 0.687884 0.369217 -0.230913 8C 5s -0.204924 -0.627719 0.443773 -0.947056 -1.376244 0.316464 8C 1pz -0.009330 0.043750 -0.030332 0.079966 -0.017607 -0.028477 8C 1px 0.023626 0.028986 -0.027013 0.027421 -0.014023 -0.047023 8C 1py -0.000869 -0.125988 0.062666 -0.184545 0.032214 0.065577 8C 2pz -0.008395 -0.627341 -0.154435 -0.750544 -0.069647 -0.026453 8C 2px -0.333903 0.059101 1.107845 0.095522 -0.072341 0.887575 8C 2py 0.037347 0.745979 -0.360771 0.722533 -0.117746 -0.145289 8C 3pz -0.022912 -0.084880 0.032790 0.148873 0.286173 -0.047960 8C 3px 0.053585 0.038966 0.024068 0.001792 0.136911 -0.035576 8C 3py -0.041009 -0.052800 0.084820 -0.116964 -0.222963 0.034131 8C 1dz2 0.040188 -0.120565 -0.232704 -0.041097 0.045421 -0.191126 8C 1dxz -0.052397 0.091472 0.325222 0.107494 0.022630 0.202227 8C 1dyz -0.012114 0.222997 0.071341 0.225341 0.008146 0.015441 8C 1dx2y2 -0.070608 0.052698 0.185833 0.058450 -0.051731 0.128391 8C 1dxy 0.036442 -0.029223 -0.172505 0.017250 -0.000359 -0.114258 8C 2dz2 -0.065695 0.055495 0.280659 -0.012012 -0.017884 0.207631 8C 2dxz 0.120340 0.017167 -0.325853 0.049947 -0.034200 -0.277329 8C 2dyz 0.047250 -0.498263 -0.023739 -0.631284 0.060506 0.024498 8C 2dx2y2 0.093603 -0.377363 -0.180525 -0.495256 0.098183 -0.105412 8C 2dxy -0.188137 0.000915 0.639199 -0.088378 0.019678 0.512421 8C 1f0 -0.032475 0.161259 0.121669 0.166524 0.012483 0.037824 8C 1f+1 0.024094 -0.064988 -0.159368 0.041297 -0.065912 -0.131858 8C 1f-1 -0.021832 0.017248 -0.025478 0.117627 0.094567 0.010309 8C 1f+2 -0.038566 0.054702 -0.001684 0.120822 0.067470 0.067924 8C 1f-2 0.059930 0.088650 -0.086643 0.087308 -0.022948 -0.162407 8C 1f+3 -0.105611 0.013648 0.301498 -0.003444 0.014163 0.243494 8C 1f-3 -0.084998 0.177177 0.130074 0.337035 -0.151493 0.105953 9C 1s 0.001347 0.006454 -0.002170 -0.001760 0.005687 0.002026 9C 2s 0.003962 0.019177 -0.006809 -0.007160 0.013530 0.007067 9C 3s -0.041021 -0.280910 0.124167 0.279287 0.005877 -0.181347 9C 4s 0.027495 0.777059 -0.391418 -1.195814 -0.350674 0.701293 9C 5s -0.337177 -1.066907 0.519294 0.561017 1.227998 -0.418170 9C 1pz 0.034756 0.155330 -0.066463 -0.117838 0.039782 0.085531 9C 1px 0.020702 0.059289 -0.001742 -0.039848 0.009211 -0.009730 9C 1py 0.008480 0.083204 -0.027701 -0.045945 0.025679 0.029188 9C 2pz 0.278330 -0.701158 0.404242 0.553601 -0.169803 -0.744226 9C 2px -0.923121 -0.151360 -0.218547 0.444178 0.058578 0.708415 9C 2py -0.427997 -0.599803 0.179024 0.597834 0.061161 -0.103877 9C 3pz 0.075497 0.124049 -0.079300 -0.032350 -0.190169 0.062129 9C 3px -0.028702 0.020512 0.044423 -0.163157 -0.002878 0.030561 9C 3py 0.032569 0.151132 -0.060218 0.054623 -0.285121 -0.034467 9C 1dz2 0.156320 -0.044330 0.051490 -0.040092 -0.017206 -0.084341 9C 1dxz -0.199736 0.003732 -0.055742 -0.024277 -0.006784 0.169360 9C 1dyz 0.041654 -0.152258 0.073997 0.122435 -0.018292 -0.153526 9C 1dx2y2 0.130176 -0.016975 0.041842 -0.087690 0.024621 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-0.115379 -0.050644 0.274167 -0.394708 0.350745 0.202674 30O 3py -0.019397 0.067331 -0.354085 0.463951 -0.000834 -0.102879 30O 1dz2 0.001145 0.002132 0.003417 -0.002322 -0.012136 -0.004245 30O 1dxz 0.000409 0.002107 -0.005421 0.002794 -0.008981 0.001177 30O 1dyz -0.002479 0.006908 0.004692 0.008601 0.006412 0.000328 30O 1dx2y2 -0.005040 0.005298 0.012808 0.002687 -0.010538 -0.003123 30O 1dxy -0.001486 -0.007839 -0.015484 0.002980 -0.005401 0.001157 30O 2dz2 0.025447 0.060018 -0.156215 0.033793 -0.138086 0.054881 30O 2dxz -0.023816 0.004527 0.190696 -0.006476 0.006475 -0.099563 30O 2dyz 0.041986 -0.092136 -0.076351 0.095821 0.026267 0.072890 30O 2dx2y2 0.066534 -0.057499 -0.173469 0.066242 -0.096916 0.127855 30O 2dxy -0.014491 -0.009783 0.025910 -0.005214 0.041784 -0.045603 30O 1f0 0.006867 0.017347 0.008369 0.005405 0.008700 -0.008445 30O 1f+1 -0.010749 0.014900 0.042919 -0.030647 0.000251 -0.020707 30O 1f-1 0.012819 -0.032852 -0.022832 0.007451 -0.008988 0.019972 30O 1f+2 0.011438 -0.026248 -0.037097 0.000895 -0.000560 0.032657 30O 1f-2 0.007903 -0.005626 -0.010253 0.010234 -0.013210 0.003714 30O 1f+3 -0.004532 -0.007034 -0.001481 -0.018244 -0.013356 0.002311 30O 1f-3 0.013821 -0.005779 -0.020104 0.019543 -0.000362 0.019867 31O 1s -0.002155 -0.004162 -0.009595 -0.005688 -0.003832 0.002906 31O 2s -0.008071 -0.016418 -0.032395 -0.020857 -0.013203 0.010884 31O 3s 0.087300 0.167025 0.224827 0.161352 0.093948 -0.115022 31O 4s -0.246426 -0.530015 -0.394534 -0.378412 -0.135169 0.296048 31O 5s 0.138000 0.554965 0.706052 1.265695 1.017716 -0.685753 31O 1pz 0.039571 0.055236 0.018983 -0.030154 -0.024883 0.024433 31O 1px 0.047031 -0.030266 -0.072501 -0.050849 -0.025311 -0.087430 31O 1py -0.030292 0.060745 0.051348 0.065832 -0.000102 0.057399 31O 2pz -0.137676 -0.230581 0.011229 0.153718 0.050741 -0.065075 31O 2px -0.091466 0.160443 0.155860 0.076376 -0.015726 0.196280 31O 2py 0.129439 -0.206698 -0.320493 -0.314096 -0.110379 -0.233040 31O 3pz -0.008056 -0.115406 -0.080068 -0.303045 0.092899 0.002297 31O 3px 0.068843 -0.244625 -0.099882 -0.399590 -0.389305 0.173218 31O 3py 0.069505 0.294709 0.144576 0.483922 0.025155 -0.109652 31O 1dz2 0.000893 0.001180 0.003582 0.002698 -0.012778 0.003160 31O 1dxz -0.000531 -0.005165 -0.001657 -0.003004 -0.009068 -0.001921 31O 1dyz -0.003388 0.000394 0.008389 -0.007958 0.006082 0.000214 31O 1dx2y2 -0.004447 0.008666 0.011459 -0.001390 -0.010554 0.002696 31O 1dxy -0.001568 -0.006551 -0.015646 -0.004136 -0.005538 -0.001026 31O 2dz2 -0.007362 -0.154375 -0.048375 -0.038676 -0.139650 -0.061635 31O 2dxz -0.002079 0.150070 0.120233 0.018756 0.002808 0.099735 31O 2dyz 0.052554 -0.010935 -0.107877 -0.102815 0.026959 -0.069496 31O 2dx2y2 0.057180 -0.109769 -0.143426 -0.076711 -0.094932 -0.133242 31O 2dxy -0.008831 0.024479 0.007257 0.003825 0.038758 0.045396 31O 1f0 -0.003435 0.005734 -0.020177 0.004496 -0.007767 -0.008698 31O 1f+1 0.009298 -0.025576 -0.034986 -0.033572 0.000208 -0.019959 31O 1f-1 -0.017478 0.000853 0.038101 0.009613 0.007720 0.020813 31O 1f+2 -0.012558 0.016020 0.042058 0.004380 -0.001285 0.032916 31O 1f-2 -0.007821 0.005637 0.009328 0.010863 0.013473 0.004717 31O 1f+3 0.003198 -0.004249 0.008196 -0.018504 0.012632 0.002966 31O 1f-3 -0.011938 0.014953 0.014217 0.021193 0.000452 0.019982 32O 1s 0.003970 0.001568 0.003925 -0.009682 0.001296 0.013964 32O 2s 0.014839 0.006338 0.015741 -0.038538 0.004673 0.054133 32O 3s -0.144399 -0.070126 -0.171258 0.416740 -0.040372 -0.557903 32O 4s 0.286055 0.157448 0.400317 -0.912804 0.070793 1.298174 32O 5s -0.031159 -0.018892 -0.196743 0.109220 -0.037120 -0.928097 32O 1pz 0.016842 0.087708 -0.027011 0.007525 -0.017973 -0.006781 32O 1px -0.002773 0.040092 0.014678 -0.011807 -0.016487 0.055948 32O 1py -0.004783 -0.013597 -0.031658 0.097304 0.007691 -0.066168 32O 2pz -0.069824 -0.432673 0.146804 -0.054820 0.049775 0.016885 32O 2px -0.057845 -0.199984 -0.050394 0.157644 0.033703 -0.242054 32O 2py 0.063737 0.064814 0.131698 -0.360100 -0.010806 0.299069 32O 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0.002691 0.023661 -0.015498 0.022028 -0.009363 -0.020861 32O 1f+2 0.005157 -0.008611 0.006250 -0.005298 -0.000907 0.007394 32O 1f-2 -0.014392 -0.043469 0.005541 -0.000391 0.005126 -0.012096 32O 1f+3 0.008363 0.008622 -0.000354 -0.001801 0.006435 0.000968 32O 1f-3 -0.003663 0.022176 -0.001661 -0.029440 -0.001944 0.024689 33O 1s 0.005904 -0.005413 0.000885 0.003245 0.002068 -0.001198 33O 2s 0.020839 -0.020589 0.003657 0.012943 0.007252 -0.004941 33O 3s -0.164032 0.197188 -0.028773 -0.146520 -0.054649 0.035716 33O 4s 0.379720 -0.520319 0.105724 0.484511 0.070622 -0.136629 33O 5s -0.306444 1.028282 -0.559534 -0.492714 -0.692468 0.122964 33O 1pz 0.058175 0.023535 0.013786 -0.011068 0.014504 -0.071416 33O 1px 0.092905 0.034591 0.013472 -0.020803 0.005599 -0.091348 33O 1py 0.021829 0.025853 0.035475 -0.053209 0.037105 -0.021749 33O 2pz -0.270078 -0.065692 -0.116506 0.080411 -0.102448 0.297650 33O 2px -0.321646 -0.053579 -0.015427 -0.044505 -0.005504 0.247065 33O 2py -0.057750 -0.053238 -0.108535 0.168964 -0.021977 0.053962 33O 3pz 0.157323 -0.227955 0.209753 0.143970 -0.107964 -0.253165 33O 3px 0.128098 -0.086350 0.044022 0.105257 0.342781 0.011173 33O 3py 0.154093 -0.157958 0.186845 0.102742 0.028864 -0.184753 33O 1dz2 0.018317 -0.001894 0.000010 0.001142 -0.011992 -0.004235 33O 1dxz -0.010652 -0.000684 0.000224 -0.000540 -0.006503 -0.002041 33O 1dyz 0.004474 0.004937 -0.002756 -0.002525 0.004438 0.006658 33O 1dx2y2 -0.012056 -0.001110 -0.000219 -0.002126 -0.013170 0.001549 33O 1dxy -0.003756 -0.004855 0.000637 -0.002941 0.002827 -0.001429 33O 2dz2 -0.195422 -0.066056 -0.067682 -0.028327 -0.139833 0.172691 33O 2dxz -0.036882 0.022318 0.018773 -0.020770 -0.011885 -0.023954 33O 2dyz -0.073720 -0.015131 -0.036384 0.068338 0.080798 0.049490 33O 2dx2y2 0.156172 0.029920 0.015400 -0.022984 -0.031648 -0.091427 33O 2dxy -0.091524 0.020930 -0.003609 -0.084981 -0.060536 0.078733 33O 1f0 -0.003014 0.004116 -0.003894 0.011537 -0.005494 -0.011831 33O 1f+1 -0.022478 -0.012446 0.001115 0.005784 -0.009187 0.000497 33O 1f-1 0.031499 0.003745 0.006356 -0.006598 -0.010151 -0.020883 33O 1f+2 -0.045274 -0.006264 -0.016467 0.015842 -0.014688 0.026015 33O 1f-2 -0.021539 -0.012678 -0.003205 0.013501 0.001975 0.010313 33O 1f+3 -0.032511 -0.016772 0.005084 0.018245 -0.003998 0.008471 33O 1f-3 0.038868 -0.014771 0.016843 -0.005955 -0.006031 -0.038307 34O 1s 0.000741 0.002619 0.007680 -0.003021 -0.003993 0.000525 34O 2s 0.002690 0.007067 0.028056 -0.011678 -0.013932 0.001836 34O 3s -0.033572 -0.011864 -0.242027 0.125234 0.106363 0.005361 34O 4s 0.039656 -0.113789 0.656258 -0.373764 -0.202559 -0.020035 34O 5s 0.083639 0.021560 -0.838355 0.831737 0.968251 -0.098334 34O 1pz -0.041374 0.063479 -0.005253 0.039850 -0.026952 0.041623 34O 1px 0.014071 -0.028377 -0.046211 -0.029606 0.002766 -0.037736 34O 1py 0.034841 -0.006736 -0.105258 -0.072425 0.027704 -0.079888 34O 2pz 0.104853 -0.200978 0.012053 -0.093264 -0.008632 -0.115324 34O 2px 0.035757 -0.047461 0.141450 0.022904 0.047345 0.002448 34O 2py -0.154435 0.077727 0.420934 0.217924 -0.151128 0.297882 34O 3pz -0.135948 0.062857 0.270385 -0.078380 -0.130168 0.122527 34O 3px -0.140834 -0.262114 0.105712 0.074621 0.300582 0.093956 34O 3py 0.161538 0.114118 -0.432707 0.154993 0.160978 -0.155737 34O 1dz2 -0.001484 -0.003774 -0.001703 0.000378 -0.015191 0.000245 34O 1dxz 0.000440 0.005162 -0.002125 0.005623 0.000693 -0.005246 34O 1dyz -0.003493 0.000256 0.006172 0.000215 0.004276 0.002828 34O 1dx2y2 -0.003755 0.003732 -0.003712 0.001066 -0.007944 -0.002703 34O 1dxy -0.002598 -0.013019 -0.016940 -0.001363 0.002385 -0.001612 34O 2dz2 -0.039494 -0.003456 -0.036470 -0.002735 -0.068421 0.007409 34O 2dxz 0.005413 -0.111921 0.064467 -0.038323 -0.115799 -0.015033 34O 2dyz -0.017901 0.058474 0.080967 0.030834 0.046556 0.055027 34O 2dx2y2 -0.032863 -0.004248 0.156440 0.071339 -0.085882 0.041936 34O 2dxy -0.112361 0.043246 0.200065 0.135625 -0.104689 0.124681 34O 1f0 -0.006521 -0.007570 0.011619 -0.015533 -0.003440 0.013480 34O 1f+1 -0.005093 0.027506 0.030306 0.018413 -0.014101 0.021561 34O 1f-1 0.007456 -0.014719 -0.004356 0.004999 0.014421 -0.007070 34O 1f+2 -0.004893 0.014040 -0.005533 0.018437 -0.005911 -0.005620 34O 1f-2 0.013471 -0.022033 -0.044857 -0.018890 -0.005173 -0.039495 34O 1f+3 -0.008978 0.003792 0.027461 0.020531 -0.004809 0.019117 34O 1f-3 -0.004425 0.023497 0.022610 0.023410 -0.011014 0.003735 35O 1s -0.011122 0.000854 0.001790 0.001580 0.003932 -0.001791 35O 2s -0.038663 0.001793 0.007185 0.006811 0.013656 -0.007540 35O 3s 0.289539 -0.003707 -0.081253 -0.073285 -0.100354 0.106022 35O 4s -0.640846 -0.077516 0.224203 0.264025 0.149822 -0.338836 35O 5s 1.281356 0.562218 -0.360844 -0.277292 -0.898727 0.448216 35O 1pz -0.095045 -0.019241 -0.028789 0.083942 0.028248 0.086422 35O 1px 0.043567 0.012504 0.017534 0.032893 -0.024646 -0.070292 35O 1py 0.024636 -0.041886 -0.009906 -0.026135 0.015772 0.009437 35O 2pz 0.432623 0.083801 0.102140 -0.251373 -0.142118 -0.299443 35O 2px 0.025064 -0.010052 0.006992 -0.080923 -0.036861 0.055185 35O 2py 0.003618 0.132638 0.043557 0.130097 -0.000982 -0.087678 35O 3pz -0.479557 -0.312017 0.087674 0.382213 0.169057 -0.149754 35O 3px 0.088245 0.180559 -0.024682 0.264231 -0.346203 -0.006080 35O 3py -0.266168 -0.214653 -0.006661 0.299790 -0.067602 -0.076251 35O 1dz2 0.006213 -0.003173 0.000787 0.002111 -0.013903 -0.000799 35O 1dxz -0.019551 0.001036 -0.002330 -0.002259 -0.000461 0.003770 35O 1dyz -0.001782 0.002778 -0.000153 -0.005308 0.009490 0.002028 35O 1dx2y2 -0.008554 -0.000720 -0.000980 0.004955 -0.006395 0.001964 35O 1dxy -0.000661 0.004095 -0.004195 -0.007337 -0.004354 -0.000589 35O 2dz2 0.085101 0.012540 0.011021 -0.046022 -0.100258 -0.031654 35O 2dxz 0.177852 0.012315 0.068646 -0.092806 -0.119301 -0.132373 35O 2dyz 0.191792 0.030854 0.040096 -0.051610 -0.008880 -0.116227 35O 2dx2y2 0.014925 -0.003200 0.011786 -0.106241 -0.108272 0.030888 35O 2dxy -0.055615 0.036561 -0.004108 0.105206 0.062716 -0.020778 35O 1f0 0.033211 -0.003676 0.012122 0.004604 -0.018985 -0.023362 35O 1f+1 -0.021148 -0.012482 -0.004604 0.017667 0.004158 0.017654 35O 1f-1 0.001251 -0.006404 -0.000472 0.005993 0.004899 0.001286 35O 1f+2 0.029751 0.023093 0.005293 -0.006973 -0.001778 -0.023988 35O 1f-2 -0.035243 0.006354 -0.010308 0.007753 -0.001304 0.031576 35O 1f+3 0.006404 0.014206 -0.005642 -0.020543 0.006802 0.008761 35O 1f-3 -0.037573 0.001200 -0.006032 0.000760 0.016406 0.028028 540 541 542 543 544 545 3.81095 3.81690 3.86137 3.86750 3.87559 3.88998 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.064846 -0.001540 -0.006373 0.038604 -0.000054 -0.001110 0Cu 2s -0.047283 -0.001204 -0.005554 0.032850 -0.000019 -0.000859 0Cu 3s -0.968819 -0.023129 -0.096739 0.584692 -0.000781 -0.016680 0Cu 4s 1.386430 0.034615 0.146845 -0.880185 0.000809 0.023665 0Cu 5s -2.269594 -0.073132 -0.344689 1.989782 0.007074 -0.041460 0Cu 6s -0.108278 -0.018573 0.024731 -0.145731 0.037266 -0.004679 0Cu 1pz -0.007065 -0.003500 0.000263 0.011155 -0.001305 -0.011247 0Cu 1px 0.013111 0.001566 0.005117 -0.023079 -0.000563 -0.004348 0Cu 1py -0.007561 0.000222 -0.001036 0.005855 0.000042 -0.000192 0Cu 2pz 0.029942 0.014452 -0.001433 -0.046346 0.005324 0.044770 0Cu 2px -0.057342 -0.006490 -0.021234 0.095657 0.002257 0.017362 0Cu 2py 0.030809 -0.000905 0.004442 -0.024790 -0.000128 0.000553 0Cu 3pz -0.068046 -0.029923 0.006586 0.098426 -0.010622 -0.078568 0Cu 3px 0.146693 0.014446 0.044710 -0.199415 -0.004227 -0.030790 0Cu 3py -0.060268 0.000426 -0.011033 0.058248 -0.000060 -0.000647 0Cu 1dz2 0.136302 0.210183 0.050555 -0.048236 -0.282846 0.128691 0Cu 1dxz 0.168290 0.067673 0.031121 -0.013748 -0.136528 -0.125140 0Cu 1dyz 0.023150 -0.151645 -0.004654 -0.021157 0.122766 0.010524 0Cu 1dx2y2 -0.219548 0.097029 0.033591 0.064030 -0.201668 -0.029724 0Cu 1dxy -0.108894 0.051002 -0.007523 0.085733 -0.035925 0.022491 0Cu 2dz2 -0.219467 -0.327812 -0.090656 0.074515 0.482876 -0.219821 0Cu 2dxz -0.270536 -0.114380 -0.051464 0.016881 0.229767 0.212838 0Cu 2dyz -0.038654 0.301006 -0.006023 0.032319 -0.193914 -0.021522 0Cu 2dx2y2 0.350469 -0.155039 -0.061452 -0.097987 0.342499 0.050158 0Cu 2dxy 0.173647 -0.064360 0.006295 -0.141814 0.066158 -0.039437 0Cu 3dz2 0.104422 0.055778 0.085140 -0.000555 -0.435071 0.202653 0Cu 3dxz 0.137313 0.101261 0.029905 0.051651 -0.174452 -0.196108 0Cu 3dyz 0.015691 -0.706899 0.055859 -0.002531 0.015685 0.044587 0Cu 3dx2y2 -0.159194 0.052990 0.078572 -0.017814 -0.289674 -0.044956 0Cu 3dxy -0.079348 -0.135183 0.022398 0.080193 -0.107751 0.042710 0Cu 4pz 0.117935 0.037345 -0.060528 -0.202865 0.027088 0.075801 0Cu 4px -0.396459 -0.072558 -0.093099 0.347595 0.008105 0.028731 0Cu 4py 0.087644 0.081314 0.045438 -0.192459 -0.002185 0.073542 0Cu 4dz2 -0.147104 0.079205 -0.039098 0.143884 0.171711 0.098489 0Cu 4dxz -0.245195 -0.054387 -0.029716 0.262970 0.030914 -0.169342 0Cu 4dyz 0.014254 0.480865 -0.055476 0.008412 0.036980 -0.103386 0Cu 4dx2y2 0.538067 0.068127 0.078047 -0.501686 0.125269 -0.100338 0Cu 4dxy 0.365112 0.197459 0.014383 -0.225141 0.046667 -0.086811 0Cu 1f0 0.008039 0.001543 -0.000906 0.000973 0.003533 -0.001185 0Cu 1f+1 -0.007658 -0.001203 -0.000965 0.001167 -0.003360 0.001882 0Cu 1f-1 -0.002831 0.002603 0.000296 0.005022 0.001258 0.001106 0Cu 1f+2 -0.013551 0.000797 -0.001502 0.002246 0.000747 -0.002993 0Cu 1f-2 -0.005847 -0.008393 -0.000726 0.003207 -0.003136 0.000313 0Cu 1f+3 -0.013513 -0.000380 0.001194 0.002180 0.002340 0.001791 0Cu 1f-3 -0.008162 0.002399 0.000509 -0.000015 0.003314 -0.001572 1Cu 1s -0.064994 -0.002451 -0.006417 0.038359 -0.000692 0.000030 1Cu 2s -0.047315 -0.001749 -0.005565 0.032679 -0.000627 -0.000019 1Cu 3s -0.970906 -0.036565 -0.097357 0.581044 -0.010547 0.000394 1Cu 4s 1.388788 0.051220 0.147558 -0.874918 0.016380 0.000483 1Cu 5s -2.257001 -0.074192 -0.342283 1.985352 -0.046698 -0.012527 1Cu 6s -0.106585 0.013371 0.025128 -0.147265 -0.032161 0.008572 1Cu 1pz 0.007216 -0.002862 -0.000212 -0.011360 -0.001182 -0.011365 1Cu 1px -0.012808 0.000449 -0.005014 0.022956 -0.001083 -0.004840 1Cu 1py 0.007550 0.000700 0.000998 -0.005728 0.000033 -0.000347 1Cu 2pz -0.030568 0.011766 0.001239 0.047167 0.004808 0.045223 1Cu 2px 0.056076 -0.001738 0.020807 -0.095145 0.004405 0.019409 1Cu 2py -0.030752 -0.002870 -0.004286 0.024273 -0.000103 0.001181 1Cu 3pz 0.069479 -0.023894 -0.006344 -0.099980 -0.009455 -0.079132 1Cu 3px -0.143889 0.003426 -0.043764 0.198367 -0.008623 -0.035109 1Cu 3py 0.060107 0.004478 0.010699 -0.057220 0.000014 -0.001827 1Cu 1dz2 0.144364 -0.207306 0.045474 -0.046801 0.284931 -0.129440 1Cu 1dxz 0.176325 -0.061399 0.027790 -0.012042 0.138944 0.129623 1Cu 1dyz 0.017749 0.158580 0.000209 -0.021356 -0.125806 -0.009843 1Cu 1dx2y2 -0.209571 -0.114356 0.029472 0.066181 0.201834 0.025587 1Cu 1dxy -0.104990 -0.059549 -0.008267 0.085679 0.035278 -0.020194 1Cu 2dz2 -0.231748 0.323716 -0.082751 0.071543 -0.486324 0.221014 1Cu 2dxz -0.283910 0.104539 -0.045830 0.014100 -0.233704 -0.220028 1Cu 2dyz -0.026892 -0.311620 -0.015587 0.031320 0.199040 0.020324 1Cu 2dx2y2 0.334413 0.182905 -0.054683 -0.101787 -0.342966 -0.043407 1Cu 2dxy 0.168338 0.078425 0.007006 -0.142204 -0.065111 0.035473 1Cu 3dz2 0.103233 -0.055614 0.084210 0.005801 0.436304 -0.203706 1Cu 3dxz 0.148272 -0.099018 0.024741 0.052770 0.176272 0.199011 1Cu 3dyz -0.018655 0.714405 0.076022 0.009366 -0.021623 -0.043266 1Cu 3dx2y2 -0.150551 -0.065271 0.075086 -0.012425 0.292029 0.041781 1Cu 3dxy -0.084808 0.128521 0.026778 0.084814 0.107090 -0.038365 1Cu 4pz -0.128236 0.023712 0.059978 0.205776 0.023768 0.067694 1Cu 4px 0.391084 -0.047513 0.090079 -0.345146 0.015517 0.033190 1Cu 4py -0.090643 0.071723 -0.043273 0.190929 -0.003155 0.072111 1Cu 4dz2 -0.150105 -0.097287 -0.038889 0.128529 -0.172291 -0.105770 1Cu 4dxz -0.266280 0.037384 -0.032946 0.255974 -0.034956 0.159086 1Cu 4dyz 0.053630 -0.504814 -0.066263 -0.012289 -0.024763 0.099954 1Cu 4dx2y2 0.565192 -0.035470 0.082877 -0.488781 -0.114816 0.116872 1Cu 4dxy 0.386329 -0.185155 0.012656 -0.228335 -0.038634 0.092426 1Cu 1f0 -0.008065 0.001214 0.000987 -0.000825 0.003518 -0.001291 1Cu 1f+1 0.007675 -0.000886 0.000874 -0.001260 -0.003347 0.001904 1Cu 1f-1 0.002789 0.002948 -0.000164 -0.004905 0.001254 0.001193 1Cu 1f+2 0.013313 0.001507 0.001585 -0.002263 0.000746 -0.002844 1Cu 1f-2 0.006181 -0.008072 0.000362 -0.003473 -0.002995 0.000355 1Cu 1f+3 0.013443 0.000456 -0.001269 -0.002181 0.002407 0.001948 1Cu 1f-3 0.008044 0.002889 -0.000376 0.000071 0.003286 -0.001521 2C 1s 0.001639 0.000152 0.005731 0.010593 0.000822 0.007805 2C 2s 0.006651 0.000325 0.017269 0.028101 0.002262 0.021760 2C 3s -0.088630 0.000377 -0.132985 -0.071422 -0.008989 -0.032843 2C 4s -0.044512 -0.036148 -0.373158 -1.221554 -0.080142 -1.277432 2C 5s -0.685519 0.055602 -0.653656 1.125830 0.095577 1.076324 2C 1pz -0.058550 0.014031 -0.139576 -0.180366 -0.014490 -0.133123 2C 1px -0.008674 -0.058867 -0.031995 -0.045518 -0.012715 -0.026237 2C 1py -0.020269 -0.014328 -0.074671 -0.108312 -0.007535 -0.086248 2C 2pz 0.086607 -0.124228 -0.146128 -0.782820 -0.324471 -0.818841 2C 2px -0.402197 0.311226 -0.264593 -0.160249 0.814477 -0.527778 2C 2py 0.248730 0.052256 0.352954 0.347860 0.237983 0.423603 2C 3pz -0.188874 -0.045545 -0.084015 0.379166 0.060963 0.278420 2C 3px -0.044989 0.152589 0.022503 0.093837 -0.072749 0.123257 2C 3py -0.067725 0.071240 -0.138776 0.033612 -0.021312 0.037073 2C 1dz2 0.026724 0.085519 -0.010160 -0.046449 0.043094 0.016665 2C 1dxz 0.119553 -0.132140 0.080194 0.069420 -0.072343 0.124563 2C 1dyz -0.107751 -0.008526 -0.220664 -0.293861 0.054563 -0.270132 2C 1dx2y2 -0.056718 0.004883 -0.028146 0.011336 0.105183 -0.053945 2C 1dxy 0.056406 -0.101529 -0.058720 -0.163281 -0.270029 -0.096757 2C 2dz2 0.144846 -0.210278 0.167661 0.068272 -0.167045 -0.003690 2C 2dxz -0.112176 0.369314 0.045616 0.147994 0.292837 0.032497 2C 2dyz 0.193342 -0.017494 0.333521 0.275343 0.059114 0.181840 2C 2dx2y2 -0.145722 -0.023902 -0.182009 -0.227210 0.034230 -0.295277 2C 2dxy -0.105149 0.305762 0.013100 -0.008933 0.143128 -0.081332 2C 1f0 0.108842 -0.163981 0.043318 -0.014775 -0.104387 -0.019522 2C 1f+1 0.046932 0.186356 0.128204 0.192819 0.145859 0.098425 2C 1f-1 0.096146 -0.056922 0.185874 0.177722 -0.011556 0.177432 2C 1f+2 -0.120950 0.016949 -0.180100 -0.214663 0.018398 -0.217967 2C 1f-2 -0.064461 0.199942 -0.053170 -0.024567 0.099615 -0.080679 2C 1f+3 0.060296 0.031622 0.126888 0.205415 0.018655 0.130400 2C 1f-3 0.048906 -0.089552 -0.008198 -0.036007 -0.046359 0.002117 3C 1s 0.002892 -0.000565 -0.009611 0.006999 0.000335 0.004243 3C 2s 0.009379 -0.002599 -0.027541 0.017918 0.000896 0.011116 3C 3s -0.058880 0.095541 0.156431 -0.025889 -0.000602 0.052307 3C 4s -0.230451 -0.422310 0.824995 -0.883931 -0.042753 -1.056209 3C 5s -0.262880 0.320201 0.219338 1.169781 -0.000502 0.867664 3C 1pz -0.011065 -0.008745 0.098513 -0.064967 -0.000347 -0.020691 3C 1px -0.022668 0.064691 0.066592 -0.033825 0.008410 -0.018040 3C 1py 0.053545 -0.024797 -0.205683 0.113987 0.010781 0.061037 3C 2pz 0.294726 -0.036895 -0.423383 0.075317 0.378599 -0.079643 3C 2px 0.102913 -0.392417 -0.213966 0.116765 -0.852209 0.050530 3C 2py 0.097940 0.198908 -0.516768 0.613518 -0.100155 0.615853 3C 3pz -0.024557 0.079616 0.113420 0.084432 -0.049222 0.048808 3C 3px 0.027442 -0.165078 0.047444 0.044407 0.077636 0.025468 3C 3py 0.110923 -0.089425 0.066527 -0.351730 0.004865 -0.190230 3C 1dz2 -0.018032 -0.052869 -0.061224 0.066603 -0.180346 0.034579 3C 1dxz 0.028549 0.067900 0.030536 -0.058501 0.223939 -0.031062 3C 1dyz 0.085275 0.030623 -0.321727 0.191399 0.079226 0.116902 3C 1dx2y2 -0.080722 0.093526 0.082777 -0.031573 0.102545 -0.066084 3C 1dxy 0.016131 -0.146223 -0.126039 0.087500 -0.032044 0.044418 3C 2dz2 0.052689 0.206406 -0.055093 0.079795 0.070284 0.051782 3C 2dxz 0.139155 -0.240348 -0.242096 0.113701 -0.067120 0.053556 3C 2dyz -0.121526 -0.052369 0.342754 -0.074168 -0.150225 0.042818 3C 2dx2y2 -0.080700 -0.182583 0.216027 -0.076455 -0.158004 -0.022577 3C 2dxy -0.114502 0.407030 0.260946 -0.102535 0.306140 -0.054292 3C 1f0 -0.039616 -0.049037 0.151884 -0.064341 -0.040820 -0.039935 3C 1f+1 -0.017541 0.070437 0.103531 -0.067907 0.049454 -0.049584 3C 1f-1 0.008571 -0.088892 0.144654 -0.106641 -0.040231 -0.013689 3C 1f+2 0.023871 -0.088800 0.031842 -0.009661 -0.067215 0.017456 3C 1f-2 -0.126805 0.153584 0.280220 -0.134791 0.066021 -0.097927 3C 1f+3 0.085518 -0.179762 -0.171993 0.076050 -0.115410 0.077524 3C 1f-3 -0.122024 -0.151508 0.217368 -0.099600 -0.146629 -0.106475 4C 1s 0.011899 0.000750 0.016976 0.021360 0.001771 0.019901 4C 2s 0.028459 0.002052 0.046881 0.062344 0.004704 0.052618 4C 3s -0.002459 -0.005963 -0.226164 -0.441862 -0.017647 -0.156879 4C 4s -1.087891 -0.071220 -0.651775 -0.190239 -0.126098 -1.433330 4C 5s 0.704830 -0.011242 -0.378849 -0.964245 -0.066657 -0.746656 4C 1pz 0.096882 -0.038621 0.190589 0.295948 -0.003298 0.273675 4C 1px -0.028718 0.157294 0.017154 0.044490 0.086842 0.035032 4C 1py 0.066548 0.048017 0.155242 0.246405 0.037424 0.236449 4C 2pz -0.243337 0.336809 -0.302789 -0.909878 -0.009239 -1.216127 4C 2px 0.187523 -1.192836 0.025503 -0.204287 -0.197471 -0.199070 4C 2py -0.225355 -0.320094 -0.428338 -0.965810 -0.116391 -1.213986 4C 3pz -0.682201 0.139841 -1.179285 0.243457 0.039181 0.149029 4C 3px -0.050819 -0.212824 -0.227375 0.034210 -0.112263 -0.058920 4C 3py -0.460693 -0.054994 -0.761014 0.228637 -0.009273 0.095894 4C 1dz2 -0.020187 -0.068773 -0.107356 -0.152306 -0.030969 -0.123204 4C 1dxz 0.043519 0.100610 -0.041265 -0.051508 0.041871 -0.024596 4C 1dyz -0.133285 -0.010330 -0.159541 -0.225379 -0.034416 -0.262254 4C 1dx2y2 -0.096643 -0.009963 0.016882 0.053792 -0.008383 -0.020274 4C 1dxy -0.110524 0.059693 -0.048868 -0.039651 0.051305 -0.108746 4C 2dz2 0.173824 -0.045653 0.229397 0.328382 -0.257789 0.361337 4C 2dxz -0.151030 0.165012 0.150668 0.376462 0.474965 0.247104 4C 2dyz 0.070188 -0.011103 0.208868 0.582062 0.103202 0.601312 4C 2dx2y2 -0.175492 0.019870 -0.334051 -0.491620 0.077465 -0.627398 4C 2dxy -0.105176 0.150628 -0.096945 -0.022767 0.135209 -0.108555 4C 1f0 0.110263 -0.062597 0.082866 0.121576 -0.070437 0.184155 4C 1f+1 0.078192 0.037196 0.107941 0.161505 0.075639 0.256746 4C 1f-1 -0.074038 0.028406 -0.142242 -0.206040 0.088518 -0.180401 4C 1f+2 -0.092272 0.163508 0.000433 0.047238 0.061045 0.017802 4C 1f-2 0.055355 0.037910 0.024676 -0.069833 -0.149704 0.004138 4C 1f+3 -0.043805 0.197838 -0.101046 -0.155645 -0.156986 -0.110010 4C 1f-3 0.111182 0.202316 0.165897 0.198961 0.001259 0.214637 5C 1s 0.012548 -0.000344 -0.024539 0.012405 0.000740 0.012764 5C 2s 0.030677 -0.001280 -0.068918 0.037264 0.001932 0.033798 5C 3s -0.085250 0.001182 0.378473 -0.282036 -0.012643 -0.128203 5C 4s -0.746767 0.095899 0.747713 -0.040470 -0.026429 -0.647665 5C 5s 1.094630 -0.112240 0.706663 -0.904976 0.000742 -0.388525 5C 1pz 0.068374 0.053553 -0.213219 0.136168 0.038741 0.122994 5C 1px 0.041786 -0.152556 -0.150917 0.105961 -0.081460 0.074789 5C 1py -0.079982 -0.033813 0.284232 -0.191160 -0.021157 -0.157707 5C 2pz -0.206340 -0.572813 0.701902 -0.633661 -0.115367 -0.729337 5C 2px -0.218937 1.031599 0.399106 -0.281485 0.197046 -0.349207 5C 2py 0.185606 0.545932 -0.620432 0.733865 0.042077 0.986642 5C 3pz -0.066348 0.080697 0.579323 0.332185 -0.048600 0.169113 5C 3px -0.111255 0.402120 0.407849 0.209533 0.093715 0.154209 5C 3py 0.093640 -0.225417 -1.043907 -0.511469 0.044847 -0.362327 5C 1dz2 0.095504 0.043826 -0.072537 0.024593 0.033332 0.083223 5C 1dxz 0.034265 -0.031057 0.053543 -0.042399 -0.048278 0.012126 5C 1dyz 0.176071 -0.015466 -0.225723 0.121691 -0.016583 0.167375 5C 1dx2y2 -0.067114 -0.071406 -0.136731 0.095953 -0.033055 0.038624 5C 1dxy 0.021148 0.087773 -0.118403 0.069767 0.040273 0.056525 5C 2dz2 0.009478 0.075910 -0.160061 0.085916 0.056014 0.008527 5C 2dxz 0.147106 -0.047123 -0.407405 0.264446 -0.031293 0.268907 5C 2dyz -0.127185 -0.178782 0.263738 -0.278974 -0.198727 -0.218250 5C 2dx2y2 -0.032837 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-0.006076 31O 1dyz -0.013450 -0.004504 -0.011334 0.015706 0.013837 -0.006820 31O 1dx2y2 -0.013128 -0.005711 0.005376 0.001040 -0.006999 0.002550 31O 1dxy -0.009482 0.011748 0.005422 -0.001313 0.003197 0.009547 31O 2dz2 -0.028932 0.018096 0.089705 -0.022124 0.034251 0.042451 31O 2dxz -0.030827 -0.001869 0.048829 -0.062101 -0.134360 0.080263 31O 2dyz -0.075072 0.196981 -0.037670 0.045918 0.059710 0.006877 31O 2dx2y2 -0.008663 0.202102 -0.043677 0.048041 0.031307 -0.043430 31O 2dxy 0.091375 0.050959 -0.116165 0.054316 -0.020840 -0.097917 31O 1f0 -0.017812 0.009765 0.003076 0.003706 0.001098 0.005377 31O 1f+1 -0.014807 0.010642 0.033379 -0.014820 0.023380 0.016058 31O 1f-1 -0.011095 -0.032316 0.018630 -0.007197 0.011344 0.006145 31O 1f+2 -0.024256 -0.034804 0.030640 -0.012923 -0.021670 0.021556 31O 1f-2 -0.007055 -0.015050 -0.007131 0.004734 -0.001987 -0.006886 31O 1f+3 0.003380 0.000887 0.028982 -0.022062 0.008484 0.004645 31O 1f-3 -0.009678 -0.040897 -0.000200 0.006546 -0.014618 -0.000242 32O 1s -0.000086 0.000011 0.000906 -0.003028 0.000379 0.000641 32O 2s -0.002816 -0.000588 0.002874 -0.008817 0.001488 0.002736 32O 3s 0.066856 0.019856 -0.019643 0.047913 -0.016498 -0.034506 32O 4s -0.326407 -0.063608 0.019635 0.024311 0.035991 0.083527 32O 5s 0.644697 -0.045040 0.015748 -0.284532 0.005515 0.014468 32O 1pz 0.048641 -0.035764 -0.009627 -0.033850 0.032890 0.197232 32O 1px -0.121535 -0.021833 -0.021948 0.099912 0.015221 0.073169 32O 1py 0.019211 0.016137 0.001917 -0.018780 -0.010508 -0.002505 32O 2pz -0.089242 0.085889 0.016814 0.043215 -0.166406 -0.902302 32O 2px 0.227504 0.071625 0.042085 -0.198619 -0.075707 -0.350003 32O 2py -0.061332 -0.056097 -0.004523 0.042959 0.032121 0.036625 32O 3pz 0.011926 -0.112800 -0.065249 -0.035259 -0.011859 0.117274 32O 3px 0.165417 -0.036015 -0.025663 -0.017269 0.008565 0.020134 32O 3py 0.273193 -0.021231 0.023579 -0.175267 0.003709 0.030725 32O 1dz2 -0.002117 0.002943 -0.001181 0.002371 -0.003148 0.001127 32O 1dxz -0.007101 0.004268 -0.001838 0.008106 -0.004027 0.000514 32O 1dyz -0.001412 0.000027 0.000125 0.001181 0.003883 0.010698 32O 1dx2y2 0.016847 0.005904 0.002088 -0.014347 -0.003356 0.000416 32O 1dxy 0.005875 -0.002845 0.000104 -0.001799 0.001629 0.002904 32O 2dz2 -0.048974 0.012711 -0.001076 0.015593 -0.048013 -0.205280 32O 2dxz -0.058523 -0.022651 -0.013539 0.040429 0.040061 0.287213 32O 2dyz -0.015367 0.023264 0.002315 -0.004165 -0.062048 -0.351157 32O 2dx2y2 0.070006 0.008884 0.002570 -0.037198 0.009336 0.110944 32O 2dxy 0.055463 0.017433 0.003367 -0.027961 -0.032968 -0.149647 32O 1f0 0.010969 0.000007 0.000312 -0.005882 0.001799 0.023657 32O 1f+1 -0.009183 0.000670 0.001320 0.008718 0.007387 0.032128 32O 1f-1 0.012159 -0.009598 -0.002838 -0.005321 0.009139 0.048054 32O 1f+2 -0.000539 -0.002274 -0.000772 -0.001347 0.001072 -0.004565 32O 1f-2 0.003901 0.012094 0.005726 -0.001698 -0.010138 -0.077053 32O 1f+3 0.016757 0.004452 0.002017 -0.011529 -0.001560 0.010292 32O 1f-3 -0.005766 -0.011192 -0.004654 0.007393 0.005348 0.038250 33O 1s -0.008560 -0.007658 -0.004259 -0.001240 -0.003795 0.006689 33O 2s -0.028226 -0.027291 -0.013476 -0.001074 -0.014644 0.018760 33O 3s 0.179102 0.199707 0.051926 -0.089652 0.150346 -0.031054 33O 4s -0.316751 -0.381480 0.124745 0.686052 -0.487949 -0.393572 33O 5s 1.167623 1.046750 0.965845 -0.163791 0.265417 -0.887097 33O 1pz -0.010008 -0.011795 0.002626 0.055788 -0.063359 -0.013470 33O 1px -0.065333 -0.070464 -0.014708 -0.001959 -0.079565 0.055493 33O 1py 0.010250 -0.102143 0.020410 0.029340 0.044167 -0.022631 33O 2pz 0.275485 0.247120 0.214709 0.085672 0.130543 -0.278282 33O 2px -0.022006 0.091148 -0.141578 -0.211151 0.292383 0.200110 33O 2py 0.016243 0.357468 -0.028052 -0.045865 -0.122108 0.015855 33O 3pz -0.327925 -0.207562 -0.035036 0.461937 -0.110466 -0.228260 33O 3px -0.174659 -0.446974 -0.201953 -0.128139 -0.084093 0.478728 33O 3py -0.238592 -0.328238 -0.065748 0.219903 -0.084513 0.008424 33O 1dz2 0.008556 0.004023 -0.000003 -0.009673 -0.013603 0.002253 33O 1dxz 0.007325 0.007845 0.007317 0.013346 -0.007767 -0.011869 33O 1dyz 0.016709 0.001943 -0.001884 -0.015167 0.014979 0.004026 33O 1dx2y2 -0.011543 0.011155 -0.004862 -0.002121 -0.007573 0.008443 33O 1dxy -0.004780 0.016635 -0.006209 -0.003398 -0.006571 0.004571 33O 2dz2 0.098655 0.190096 0.029355 -0.033002 0.040902 -0.002559 33O 2dxz -0.112794 0.021064 -0.050483 -0.037569 -0.006686 0.112338 33O 2dyz 0.025408 0.220956 -0.051699 -0.087705 0.038473 0.037283 33O 2dx2y2 0.018223 -0.056679 0.044832 0.071453 -0.115882 -0.083983 33O 2dxy 0.022818 -0.061873 0.043163 0.028241 0.082905 -0.032014 33O 1f0 -0.001397 -0.015105 -0.003564 -0.002423 -0.017823 0.003872 33O 1f+1 -0.007769 -0.000298 -0.023711 -0.030865 0.001846 0.037445 33O 1f-1 0.027588 -0.026425 0.010162 0.003258 -0.014587 -0.014377 33O 1f+2 -0.005837 0.046908 -0.001916 -0.002225 0.004644 0.007569 33O 1f-2 0.003414 0.028842 -0.010548 -0.013216 -0.004542 0.014624 33O 1f+3 0.003370 0.015801 -0.011629 -0.015945 0.014439 0.001415 33O 1f-3 -0.021606 -0.017562 -0.027765 -0.031953 -0.019203 0.028948 34O 1s -0.006185 -0.009531 0.004593 0.000201 -0.004086 0.001823 34O 2s -0.019767 -0.034157 0.013487 0.002783 -0.015467 0.002742 34O 3s 0.111398 0.262887 -0.017654 -0.084596 0.150505 0.068640 34O 4s -0.152758 -0.556966 -0.377315 0.512081 -0.461651 -0.463515 34O 5s 0.814528 1.411209 -0.855129 -0.494897 0.270199 -0.192337 34O 1pz -0.008675 -0.090203 -0.026528 0.037689 0.043825 -0.007210 34O 1px 0.022703 0.039942 -0.027711 0.042718 0.050940 -0.035351 34O 1py -0.019226 0.051359 0.013699 -0.000808 0.095043 0.020374 34O 2pz 0.044781 0.297244 0.084613 -0.113251 -0.107357 0.041774 34O 2px 0.219293 0.081215 -0.296614 0.046058 -0.197864 -0.205631 34O 2py -0.031669 -0.300758 0.103644 -0.045808 -0.265749 0.022303 34O 3pz -0.163028 -0.412798 0.002459 0.183019 -0.078443 0.023355 34O 3px -0.215158 0.257974 -0.285971 0.339040 0.020865 -0.286239 34O 3py 0.257940 0.518099 0.003998 -0.320983 0.146028 0.120272 34O 1dz2 -0.000413 -0.008504 -0.005753 0.011188 0.010695 -0.008470 34O 1dxz 0.010439 -0.013710 -0.005853 0.001462 0.014782 -0.003825 34O 1dyz -0.008619 -0.010875 -0.009085 0.007068 -0.011793 -0.003447 34O 1dx2y2 -0.014576 -0.007145 0.009154 0.000582 0.011756 0.006052 34O 1dxy -0.013494 0.006568 -0.006747 0.011097 0.000616 -0.007695 34O 2dz2 -0.077571 -0.089743 0.047260 0.018675 0.083969 0.042196 34O 2dxz 0.032327 0.123328 0.108010 -0.088179 -0.033273 0.054999 34O 2dyz -0.006200 -0.136326 -0.054729 0.036027 -0.069031 -0.018910 34O 2dx2y2 0.099140 -0.117853 -0.058368 0.025060 -0.048944 -0.079130 34O 2dxy -0.045695 -0.185187 0.002537 0.016723 -0.090952 0.012428 34O 1f0 -0.027536 0.005150 0.038359 -0.016760 -0.006343 0.023727 34O 1f+1 0.002938 -0.018000 0.004240 -0.007517 -0.013610 0.002361 34O 1f-1 -0.004637 0.007841 0.000107 -0.005949 -0.016820 -0.005744 34O 1f+2 -0.011102 -0.012490 -0.018549 0.018261 0.011556 -0.006711 34O 1f-2 -0.015431 0.042242 -0.008168 0.013083 0.015224 0.001194 34O 1f+3 0.012715 -0.040632 0.001430 -0.005597 -0.020855 0.002466 34O 1f-3 0.014376 -0.002721 -0.037577 0.019405 -0.003550 -0.018790 35O 1s -0.003584 0.009946 -0.003291 -0.000575 0.004658 0.007523 35O 2s -0.010640 0.034472 -0.010036 0.001197 0.017095 0.022058 35O 3s 0.035829 -0.240083 0.025222 -0.111222 -0.153130 -0.054735 35O 4s 0.017950 0.409044 0.187172 0.749695 0.426457 -0.390808 35O 5s 1.050615 -1.312151 0.894792 -0.381571 -0.395661 -1.094647 35O 1pz 0.051267 0.062346 0.012548 -0.025197 0.092357 -0.010787 35O 1px 0.006791 -0.077813 -0.010390 0.011141 -0.012637 -0.029443 35O 1py 0.025818 0.041745 0.014966 0.020489 -0.071372 -0.043041 35O 2pz -0.071439 -0.318397 0.041742 0.112573 -0.273605 -0.081791 35O 2px 0.258943 -0.021858 0.267069 0.259174 0.050161 -0.390743 35O 2py 0.078701 -0.260662 0.063122 0.059631 0.196656 -0.120858 35O 3pz -0.373704 0.450533 -0.114037 0.392402 0.145686 -0.042747 35O 3px -0.077114 -0.422461 0.137492 0.297403 -0.107925 -0.535702 35O 3py -0.170923 0.116237 0.031636 0.307550 0.026536 -0.278108 35O 1dz2 0.015312 -0.014453 0.005616 -0.004282 0.012914 -0.010989 35O 1dxz 0.014072 0.009470 0.002181 -0.002251 0.007458 0.002087 35O 1dyz 0.011223 -0.003452 -0.006209 -0.011821 -0.010285 0.003636 35O 1dx2y2 -0.009906 -0.011212 -0.005917 -0.010378 0.016646 0.009161 35O 1dxy 0.001642 0.005540 -0.001790 -0.006250 -0.006693 0.008360 35O 2dz2 -0.045513 -0.121258 -0.027357 -0.072789 0.009966 0.087784 35O 2dxz 0.027371 -0.162818 0.013882 -0.002023 -0.050469 -0.023908 35O 2dyz -0.008083 -0.183872 -0.040209 -0.064760 -0.108700 0.029501 35O 2dx2y2 0.078392 0.032729 0.103577 0.123745 -0.007983 -0.148150 35O 2dxy 0.102513 -0.098321 0.005518 -0.020550 0.085803 -0.067303 35O 1f0 -0.011206 -0.014382 -0.015718 -0.027254 0.007465 0.025283 35O 1f+1 0.007457 0.041349 -0.004149 -0.014805 0.017178 0.001067 35O 1f-1 0.026121 0.011776 0.008427 0.000832 0.008242 -0.017068 35O 1f+2 -0.013575 -0.025276 0.011634 0.026620 -0.003028 -0.008308 35O 1f-2 0.029843 0.026470 0.018873 0.007299 0.020531 -0.016083 35O 1f+3 0.015322 0.019083 0.026800 0.036772 -0.018250 -0.025457 35O 1f-3 0.002221 0.022449 -0.004992 -0.010942 0.014648 0.018075 546 547 548 549 550 551 3.90595 3.90798 3.92612 3.93418 3.93492 3.94175 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.004054 0.002401 0.014278 0.000719 0.000594 -0.001619 0Cu 2s 0.003484 0.002220 0.011648 0.000589 0.000577 -0.001488 0Cu 3s 0.061466 0.036677 0.215458 0.010856 0.009123 -0.024710 0Cu 4s -0.092631 -0.055545 -0.318806 -0.016205 -0.014153 0.037772 0Cu 5s 0.195266 0.096382 0.694607 0.024744 0.020188 -0.050187 0Cu 6s -0.026153 -0.029686 -0.042838 0.006011 0.031150 0.011749 0Cu 1pz -0.018283 0.001486 0.000270 0.000735 -0.002451 0.002469 0Cu 1px -0.008508 0.000417 -0.002877 0.000053 0.000041 0.000562 0Cu 1py 0.001831 0.011103 -0.018425 -0.001127 -0.001740 -0.006748 0Cu 2pz 0.076295 -0.006748 -0.000951 -0.002982 0.009720 -0.010839 0Cu 2px 0.035472 -0.001803 0.012216 -0.000223 -0.000480 -0.002429 0Cu 2py -0.007572 -0.044093 0.076955 0.004845 0.007909 0.026619 0Cu 3pz -0.167581 0.016234 0.000329 0.005793 -0.018815 0.024140 0Cu 3px -0.077127 0.004586 -0.027549 0.000504 0.002301 0.004074 0Cu 3py 0.015882 0.073503 -0.168586 -0.011942 -0.017908 -0.044891 0Cu 1dz2 0.148687 -0.024963 0.013365 -0.161536 0.026861 0.027958 0Cu 1dxz -0.229817 0.030937 -0.075292 -0.032652 0.005282 -0.032229 0Cu 1dyz 0.023013 -0.075551 0.088295 0.060250 0.021600 0.040273 0Cu 1dx2y2 -0.083786 -0.078765 0.162003 -0.073696 0.010398 0.040175 0Cu 1dxy 0.049869 0.213125 -0.273829 -0.043710 0.044426 -0.136239 0Cu 2dz2 -0.252619 0.042855 -0.023139 0.280106 -0.047278 -0.048609 0Cu 2dxz 0.389577 -0.052034 0.124317 0.057707 -0.008850 0.054572 0Cu 2dyz -0.041972 0.129011 -0.149995 -0.101687 -0.039889 -0.070179 0Cu 2dx2y2 0.142045 0.133560 -0.273127 0.129287 -0.017895 -0.068912 0Cu 2dxy -0.083629 -0.363262 0.464336 0.075454 -0.077031 0.233976 0Cu 3dz2 0.229284 -0.036330 0.032722 -0.263246 0.047691 0.050328 0Cu 3dxz -0.318528 0.038622 -0.076951 -0.048007 0.006403 -0.057183 0Cu 3dyz 0.090632 -0.122340 0.131629 0.020309 0.048662 0.069794 0Cu 3dx2y2 -0.115273 -0.120945 0.198311 -0.124062 0.010018 0.063528 0Cu 3dxy 0.082812 0.329178 -0.376891 -0.088300 0.084409 -0.217666 0Cu 4pz 0.394745 0.103456 -0.022020 0.004724 0.166637 0.092960 0Cu 4px 0.165533 -0.026631 0.047593 0.008722 0.063994 0.055795 0Cu 4py -0.005751 0.121716 0.276322 0.027243 -0.141795 0.055198 0Cu 4dz2 -0.035429 -0.010565 0.063071 0.216974 0.054028 -0.000162 0Cu 4dxz -0.031443 -0.044711 0.070089 -0.026014 -0.061240 -0.090926 0Cu 4dyz -0.341301 -0.088394 -0.017603 0.498618 -0.042534 -0.058212 0Cu 4dx2y2 -0.099628 0.015405 -0.244668 0.089304 -0.048740 0.012993 0Cu 4dxy -0.115254 0.161140 -0.064395 0.181349 0.086594 -0.128814 0Cu 1f0 0.003712 -0.003500 -0.007371 0.000775 0.002709 0.002173 0Cu 1f+1 0.001615 -0.000577 -0.000624 -0.001033 0.000869 0.002611 0Cu 1f-1 -0.007644 -0.004989 -0.007457 -0.000977 -0.000016 0.000060 0Cu 1f+2 0.007112 -0.001265 0.000851 -0.001133 0.002205 0.001344 0Cu 1f-2 0.002385 -0.004672 -0.004916 -0.000262 0.000490 0.001949 0Cu 1f+3 -0.003535 0.002679 0.003874 0.002469 -0.000539 -0.001593 0Cu 1f-3 0.000873 -0.002664 0.001045 0.000474 -0.002219 0.003250 1Cu 1s 0.003678 -0.002278 0.014407 0.000754 -0.000825 0.001857 1Cu 2s 0.003126 -0.002162 0.011757 0.000619 -0.000768 0.001683 1Cu 3s 0.055707 -0.034896 0.217408 0.011388 -0.012609 0.028309 1Cu 4s -0.083831 0.053324 -0.321631 -0.017022 0.019336 -0.043128 1Cu 5s 0.179647 -0.093366 0.697612 0.024733 -0.030092 0.062862 1Cu 6s -0.022427 0.031659 -0.045082 0.007488 -0.031050 -0.012258 1Cu 1pz 0.018070 -0.001174 -0.000610 -0.000877 -0.002720 0.002669 1Cu 1px 0.008402 -0.000825 0.002734 -0.000067 -0.000087 0.000748 1Cu 1py -0.000128 0.012310 0.017629 0.001037 -0.002108 -0.006652 1Cu 2pz -0.075501 0.004379 0.002401 0.003533 0.010852 -0.011683 1Cu 2px -0.035039 0.003354 -0.011612 0.000268 0.000055 -0.003203 1Cu 2py 0.000792 -0.049124 -0.073755 -0.004434 0.009430 0.026210 1Cu 3pz 0.166211 -0.008440 -0.003443 -0.006676 -0.021391 0.026115 1Cu 3px 0.076269 -0.006487 0.026221 -0.000584 0.001098 0.005735 1Cu 3py -0.004384 0.084504 0.162861 0.011036 -0.021023 -0.043934 1Cu 1dz2 0.152561 0.003334 0.011231 -0.160369 -0.021112 -0.027144 1Cu 1dxz -0.228643 -0.001259 -0.072475 -0.029710 -0.001387 0.026948 1Cu 1dyz 0.030097 0.077084 0.081585 0.058946 -0.025649 -0.041966 1Cu 1dx2y2 -0.068676 0.099505 0.157441 -0.070631 -0.008172 -0.041127 1Cu 1dxy 0.017441 -0.233850 -0.260839 -0.044281 -0.040474 0.132529 1Cu 2dz2 -0.259144 -0.006071 -0.019310 0.278033 0.037327 0.047321 1Cu 2dxz 0.387399 0.001455 0.119448 0.052623 0.002086 -0.045654 1Cu 2dyz -0.053859 -0.131118 -0.138336 -0.099378 0.046795 0.073125 1Cu 2dx2y2 0.116437 -0.168514 -0.265423 0.124031 0.013873 0.070528 1Cu 2dxy -0.028374 0.397976 0.442082 0.076424 0.070237 -0.227554 1Cu 3dz2 0.233962 0.003510 0.028737 -0.261528 -0.038668 -0.050075 1Cu 3dxz -0.315383 0.004053 -0.073130 -0.043415 -0.000754 0.050565 1Cu 3dyz 0.101176 0.115985 0.119958 0.018903 -0.051870 -0.073980 1Cu 3dx2y2 -0.092984 0.147665 0.191667 -0.119692 -0.005253 -0.065207 1Cu 3dxy 0.032471 -0.358159 -0.356884 -0.089645 -0.077916 0.211247 1Cu 4pz -0.370081 0.165776 0.020771 -0.001540 0.176565 0.089402 1Cu 4px -0.165492 -0.002440 -0.043931 -0.004833 0.068648 0.053371 1Cu 4py 0.020185 0.105297 -0.279320 -0.036383 -0.138985 0.054232 1Cu 4dz2 -0.033062 0.020937 0.060687 0.217088 -0.068548 0.000027 1Cu 4dxz -0.018637 0.048015 0.066952 -0.019529 0.063659 0.097176 1Cu 4dyz -0.324472 0.136196 -0.030851 0.502801 0.017617 0.065936 1Cu 4dx2y2 -0.103378 -0.012000 -0.245784 0.085240 0.047570 -0.015341 1Cu 4dxy -0.137423 -0.144833 -0.058580 0.174747 -0.096915 0.129233 1Cu 1f0 -0.004061 -0.002519 0.007559 -0.000627 0.002785 0.002184 1Cu 1f+1 -0.001702 -0.000330 0.000670 0.001101 0.000875 0.002664 1Cu 1f-1 0.006910 -0.005686 0.007676 0.001081 -0.000229 0.000225 1Cu 1f+2 -0.007174 -0.000210 -0.000698 0.001214 0.002263 0.001190 1Cu 1f-2 -0.002991 -0.003998 0.005158 0.000333 0.000504 0.001998 1Cu 1f+3 0.003931 0.001861 -0.003955 -0.002388 -0.000465 -0.001540 1Cu 1f-3 -0.001291 -0.002557 -0.000935 -0.000549 -0.002140 0.003179 2C 1s 0.000141 -0.003647 0.000919 -0.002046 0.002948 0.003289 2C 2s 0.000252 -0.008789 0.001827 -0.005491 0.008536 0.008779 2C 3s -0.016355 -0.117997 0.025784 0.031296 -0.066304 -0.000434 2C 4s 0.111584 1.307441 -0.248878 -0.000397 0.054314 -0.519247 2C 5s 0.482806 -0.933051 0.365292 -0.999476 0.190496 0.778676 2C 1pz -0.005942 0.026293 -0.011679 0.056314 -0.096656 -0.060187 2C 1px 0.024595 0.004657 0.023552 0.017308 -0.034625 -0.012175 2C 1py -0.003662 0.014860 -0.001339 -0.006277 0.004082 -0.024987 2C 2pz 0.001050 0.794438 0.147682 -0.572014 1.080301 0.004153 2C 2px -0.329406 0.364146 -1.082210 -0.328738 0.664828 -0.027461 2C 2py 0.127579 0.052847 -0.234179 0.895968 -1.337230 -0.354030 2C 3pz 0.116573 -0.195015 0.030884 -0.145925 -0.113108 0.177653 2C 3px 0.145158 -0.122035 0.265783 0.014859 -0.095016 0.050540 2C 3py 0.067464 0.000401 0.070654 -0.299469 0.265816 0.139273 2C 1dz2 0.024552 -0.024216 0.009603 0.071927 -0.111418 -0.051158 2C 1dxz -0.011545 -0.053066 0.001481 0.131428 -0.207541 -0.047217 2C 1dyz -0.036179 0.103709 -0.114614 -0.068277 0.132051 -0.028984 2C 1dx2y2 -0.035104 0.041611 -0.121809 -0.108573 0.179096 0.028064 2C 1dxy -0.012553 0.047280 0.181917 -0.114761 0.181718 0.036729 2C 2dz2 -0.002582 0.085399 0.094169 -0.216191 0.377801 0.109957 2C 2dxz -0.025190 -0.009096 -0.174742 0.008262 0.006730 0.007609 2C 2dyz -0.029392 0.114721 -0.114213 -0.044611 0.178913 0.043803 2C 2dx2y2 -0.085328 0.095029 -0.138485 -0.240212 0.395835 0.042342 2C 2dxy -0.019392 0.065029 0.033836 -0.156909 0.282288 0.052660 2C 1f0 -0.006942 -0.005401 0.069877 -0.304148 0.438399 0.108705 2C 1f+1 -0.103618 -0.054707 -0.120000 -0.284683 0.433219 0.114780 2C 1f-1 0.099218 -0.059296 0.162815 -0.000651 0.003967 0.056973 2C 1f+2 -0.009792 0.068210 0.006819 -0.114067 0.160091 0.000390 2C 1f-2 -0.185786 0.069308 -0.325626 0.050051 -0.030470 -0.050390 2C 1f+3 -0.127175 -0.043378 -0.195630 0.025525 0.014164 0.026655 2C 1f-3 0.006204 0.010701 0.002549 0.025189 -0.052495 -0.025699 3C 1s 0.001713 0.006290 -0.000194 0.002000 0.001731 -0.004895 3C 2s 0.004689 0.016911 -0.001047 0.005232 0.005294 -0.013375 3C 3s 0.001853 0.059929 0.026930 -0.022056 -0.069881 -0.006375 3C 4s -0.297347 -1.642656 -0.151276 -0.035909 0.119376 0.806542 3C 5s -0.221007 1.342225 0.076140 1.063352 0.337036 -0.868902 3C 1pz -0.014551 -0.063483 0.011182 0.015229 -0.018786 0.001663 3C 1px 0.007970 -0.038361 -0.028027 -0.011161 -0.014778 0.023106 3C 1py 0.034932 0.076928 -0.016067 0.059678 0.056681 -0.119067 3C 2pz 0.199948 0.540322 -0.055043 -1.126799 -0.241138 1.443842 3C 2px -0.756297 0.237701 0.564288 0.005886 -0.022321 0.217623 3C 2py -0.077618 1.535248 0.386032 -0.677371 -0.359751 0.604390 3C 3pz -0.088625 0.013989 0.005107 0.326235 0.127229 -0.316303 3C 3px 0.161869 -0.012063 -0.127917 0.082052 0.056708 -0.072884 3C 3py 0.102250 -0.399738 -0.081063 -0.135838 -0.079622 0.021735 3C 1dz2 -0.112113 0.068496 0.062932 -0.016851 -0.002776 0.052857 3C 1dxz 0.116802 0.024012 -0.041805 -0.158351 -0.047202 0.187030 3C 1dyz 0.036225 0.309891 0.063905 -0.135117 -0.015763 0.123461 3C 1dx2y2 0.057263 -0.187947 -0.058606 0.167636 0.079484 -0.204966 3C 1dxy 0.051600 0.062127 -0.039230 -0.020174 0.017261 -0.000715 3C 2dz2 -0.051979 0.367976 0.116338 -0.290674 -0.119608 0.358262 3C 2dxz 0.042937 0.244361 -0.013098 -0.265216 -0.048475 0.284499 3C 2dyz -0.122301 0.071099 0.103353 -0.076487 -0.125062 0.159391 3C 2dx2y2 -0.063461 0.005853 0.054390 -0.061074 -0.087910 0.091839 3C 2dxy 0.140469 -0.024169 -0.088758 -0.110795 -0.073251 0.131909 3C 1f0 0.044058 -0.110675 -0.110305 -0.011445 -0.025223 0.030295 3C 1f+1 -0.031562 -0.005082 0.051412 -0.054122 -0.034875 0.114160 3C 1f-1 -0.107366 -0.208803 0.136630 0.374153 0.068835 -0.397481 3C 1f+2 -0.132546 0.015427 0.191006 0.133563 -0.002542 -0.125847 3C 1f-2 0.112325 -0.234787 -0.199605 -0.035773 -0.015129 0.073580 3C 1f+3 -0.019773 0.048851 0.009459 0.128072 0.044130 -0.193764 3C 1f-3 -0.222250 0.036637 0.229467 -0.284324 -0.098829 0.468800 4C 1s -0.001834 -0.011731 0.000509 -0.005822 0.009241 0.004116 4C 2s -0.003926 -0.030990 0.002480 -0.016589 0.024672 0.010264 4C 3s -0.030973 0.132999 -0.046037 0.190969 -0.207206 0.030594 4C 4s 0.328624 0.380298 0.155007 -0.340665 0.001214 -0.902693 4C 5s 0.083179 0.293872 -0.260787 -0.882589 0.253955 -0.573710 4C 1pz -0.009692 -0.146394 0.035831 -0.067731 0.098534 0.138111 4C 1px -0.002343 -0.022738 -0.027959 -0.022571 0.053210 0.026400 4C 1py 0.008494 -0.129129 0.017217 0.033888 -0.070848 0.063136 4C 2pz 0.019098 1.128092 -0.264159 0.194556 -0.123463 -0.661932 4C 2px 0.383785 0.187231 0.214117 0.076024 -0.233219 -0.149682 4C 2py 0.067019 0.893890 -0.107210 -0.357283 0.720705 -0.274353 4C 3pz 0.618015 -0.579415 0.303099 -1.226212 0.014699 0.240023 4C 3px -0.044368 0.001795 -0.122804 -0.239326 -0.066183 0.046315 4C 3py 0.354534 -0.376389 0.154794 -0.839671 0.005134 0.201867 4C 1dz2 0.014597 0.074486 0.050694 -0.055898 0.050225 -0.023121 4C 1dxz -0.059513 0.003672 -0.110457 -0.039998 0.041691 -0.007275 4C 1dyz 0.028476 0.165035 -0.012530 0.093971 -0.129973 -0.117351 4C 1dx2y2 0.014926 0.036332 0.010055 -0.027658 0.058758 0.021379 4C 1dxy -0.027411 0.072194 -0.058986 0.031904 -0.025140 -0.037629 4C 2dz2 -0.090012 -0.337875 0.206913 -0.226151 0.354517 0.243724 4C 2dxz -0.009951 -0.247005 -0.214463 -0.063360 0.158815 0.137958 4C 2dyz 0.057804 -0.481156 0.074624 0.106875 -0.281936 0.151451 4C 2dx2y2 0.057205 0.403309 -0.133711 -0.313743 0.385164 -0.132661 4C 2dxy -0.055339 0.057489 -0.114107 -0.075242 0.074468 -0.029775 4C 1f0 -0.087195 -0.077451 -0.130029 0.296773 -0.421390 -0.080197 4C 1f+1 0.136379 -0.208463 0.172323 0.146461 -0.257075 0.019495 4C 1f-1 -0.003690 0.091612 -0.113173 0.037953 -0.039661 -0.065142 4C 1f+2 0.077599 0.044161 0.046827 0.170723 -0.279712 -0.069300 4C 1f-2 0.069124 0.016838 0.237143 0.027245 -0.079172 -0.023690 4C 1f+3 -0.073181 0.045187 0.115380 0.021917 0.029209 0.005400 4C 1f-3 -0.098490 -0.134938 -0.012810 -0.107926 0.125098 0.064624 5C 1s 0.005131 0.016835 -0.001432 0.005778 -0.000323 -0.015880 5C 2s 0.013413 0.044199 -0.002985 0.016544 -0.001186 -0.041776 5C 3s -0.047405 -0.084831 0.009560 -0.198324 0.066109 0.227918 5C 4s -0.321591 -1.343180 0.109991 0.378450 -0.693076 0.515682 5C 5s -0.259690 -0.852749 -0.366553 0.847037 -0.433498 0.136361 5C 1pz 0.038283 0.235017 0.012620 -0.045645 0.017197 -0.008802 5C 1px -0.004496 0.140755 0.014170 0.008591 0.010595 -0.049597 5C 1py -0.056402 -0.241616 0.000971 -0.077623 -0.071732 0.215937 5C 2pz -0.203516 -1.465231 0.000249 0.407542 0.082548 -0.095379 5C 2px 0.094916 -0.802336 -0.544166 0.035682 0.066292 0.154662 5C 2py 0.275357 1.473782 0.010100 0.257780 0.109679 -1.016478 5C 3pz -0.232871 0.269631 -0.040299 0.754046 -0.042956 -0.205037 5C 3px -0.341535 0.260473 0.080909 0.526896 0.033207 -0.151965 5C 3py 0.427543 -0.491511 0.046561 -1.245497 0.038771 0.351651 5C 1dz2 0.030992 0.126683 -0.037898 -0.053160 -0.014646 0.008216 5C 1dxz -0.027795 0.000384 0.031646 -0.021480 -0.016649 0.053308 5C 1dyz 0.030732 0.254037 0.012167 0.116139 0.030637 -0.251133 5C 1dx2y2 -0.037062 0.092224 0.065826 -0.044541 0.015795 0.016266 5C 1dxy 0.091612 0.092229 -0.070037 -0.014172 0.015671 -0.065366 5C 2dz2 0.048195 0.310831 0.000916 -0.408043 -0.085277 0.397308 5C 2dxz 0.026227 0.650886 0.198840 -0.194593 -0.063826 0.002555 5C 2dyz -0.141678 -0.551443 -0.039429 0.114342 0.068771 -0.020370 5C 2dx2y2 -0.242379 -0.577302 -0.019987 -0.108027 -0.071218 0.562438 5C 2dxy 0.159649 -0.557702 -0.017527 -0.020682 0.013068 0.230547 5C 1f0 0.011288 0.240287 -0.082758 0.051991 0.019413 -0.142193 5C 1f+1 0.051025 0.176116 0.109243 0.175805 0.020212 -0.273124 5C 1f-1 0.075264 0.263207 0.012365 -0.345250 -0.087439 0.414726 5C 1f+2 0.134364 0.031979 -0.067818 -0.043021 0.002843 -0.014682 5C 1f-2 -0.136111 0.034907 0.093569 -0.081025 -0.009119 0.165880 5C 1f+3 0.061930 0.118741 -0.176393 -0.162377 -0.053101 0.116044 5C 1f-3 0.104011 -0.358790 -0.218531 0.151862 0.076211 -0.131088 6C 1s 0.002315 -0.017473 -0.000655 0.005807 -0.000070 0.015913 6C 2s 0.005989 -0.045843 -0.000978 0.016646 0.000075 0.041916 6C 3s -0.027241 0.091840 0.008603 -0.202770 -0.053900 -0.231155 6C 4s -0.120094 1.379449 0.030681 0.416599 0.673045 -0.505363 6C 5s -0.131568 0.869239 -0.413919 0.873510 0.390355 -0.131670 6C 1pz -0.001713 0.238735 -0.025227 0.046227 0.014528 -0.010587 6C 1px 0.025286 0.137124 -0.021618 -0.008204 0.012120 -0.049253 6C 1py 0.016695 -0.247593 0.009586 0.073256 -0.076463 0.216225 6C 2pz -0.011275 -1.485214 0.085593 -0.404017 0.107899 -0.091483 6C 2px -0.206038 -0.750628 0.591628 -0.036765 0.059311 0.157233 6C 2py -0.054384 1.497617 -0.082985 -0.241769 0.125195 -1.008507 6C 3pz 0.272235 0.232662 0.030975 -0.753655 -0.001077 -0.216605 6C 3px 0.383998 0.201751 -0.086297 -0.526467 0.055624 -0.163163 6C 3py -0.499954 -0.422522 -0.024763 1.246000 -0.027791 0.371900 6C 1dz2 0.011085 -0.132492 -0.030328 -0.051942 0.017897 -0.007371 6C 1dxz -0.026019 0.006207 0.032600 -0.020220 0.017486 -0.054590 6C 1dyz -0.009890 -0.254226 0.023772 0.113782 -0.037955 0.250161 6C 1dx2y2 -0.050727 -0.082629 0.071599 -0.044694 -0.013637 -0.015736 6C 1dxy 0.075701 -0.109402 -0.065267 -0.014786 -0.014793 0.067273 6C 2dz2 0.006763 -0.321789 0.025581 -0.402676 0.109139 -0.392851 6C 2dxz -0.066075 -0.634011 0.236778 -0.192810 0.073362 -0.001400 6C 2dyz -0.056326 0.569366 -0.072504 0.112882 -0.075058 0.014274 6C 2dx2y2 -0.151641 0.609535 -0.049031 -0.097116 0.078695 -0.559530 6C 2dxy 0.233693 0.524955 -0.046930 -0.025184 -0.011842 -0.227425 6C 1f0 0.024658 0.246262 0.071111 -0.053230 0.021226 -0.142111 6C 1f+1 -0.022374 0.172210 -0.115380 -0.171166 0.031757 -0.270978 6C 1f-1 -0.037275 0.274053 -0.033454 0.338962 -0.107140 0.408150 6C 1f+2 -0.125773 0.055982 0.066270 0.045190 0.001648 -0.017253 6C 1f-2 0.137774 0.010136 -0.098007 0.077785 -0.014209 0.164093 6C 1f+3 -0.045637 0.141115 0.167424 0.158435 -0.063473 0.114144 6C 1f-3 -0.151553 -0.326361 0.241439 -0.147514 0.084052 -0.131423 7C 1s -0.000688 0.011786 -0.001141 -0.006300 -0.008875 -0.004159 7C 2s -0.000919 0.031039 -0.001927 -0.017857 -0.023663 -0.010385 7C 3s -0.040746 -0.126241 -0.015969 0.199712 0.196528 -0.028948 7C 4s 0.291904 -0.419570 0.177402 -0.337068 0.012352 0.899057 7C 5s 0.039062 -0.322093 -0.257679 -0.889757 -0.200676 0.557782 7C 1pz -0.006042 -0.148109 -0.018887 0.073789 0.095501 0.139229 7C 1px 0.002054 -0.018016 0.031216 0.025394 0.051929 0.026379 7C 1py -0.023745 -0.125025 -0.002768 -0.036646 -0.069625 0.061124 7C 2pz 0.134874 1.132448 0.213768 -0.218024 -0.117241 -0.657431 7C 2px -0.356367 0.230521 -0.221964 -0.093372 -0.224102 -0.163484 7C 2py 0.059534 0.893426 0.055439 0.381033 0.706424 -0.261393 7C 3pz -0.689435 -0.496935 -0.263840 1.229131 -0.046414 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0.170039 33O 5s -0.523556 -0.038082 -0.422898 0.723878 0.271623 -0.659136 33O 1pz -0.020232 0.050688 -0.067081 -0.018535 0.023638 0.007190 33O 1px -0.014092 -0.016185 -0.050250 -0.038264 -0.035858 0.016489 33O 1py -0.060787 0.014039 -0.038229 0.010757 -0.028518 0.020407 33O 2pz 0.064882 0.089905 0.095982 0.057889 -0.015765 -0.097450 33O 2px -0.056718 -0.221363 0.085617 0.057178 0.014516 0.043886 33O 2py 0.154899 -0.007061 0.046296 0.005916 0.085313 -0.064736 33O 3pz 0.041285 0.359550 0.069469 0.090523 0.173041 -0.154580 33O 3px 0.167128 -0.119876 0.066403 -0.291478 -0.039424 0.340944 33O 3py 0.131402 0.141640 -0.050654 -0.088409 -0.000646 0.047858 33O 1dz2 0.022179 -0.004048 0.016642 -0.001980 0.012130 0.002034 33O 1dxz -0.004354 0.011167 -0.019077 0.001139 0.009333 0.001236 33O 1dyz 0.005120 -0.004721 0.010918 0.001244 -0.000117 -0.001867 33O 1dx2y2 -0.000069 -0.008837 -0.016775 -0.001206 0.001927 0.001693 33O 1dxy -0.008674 -0.003823 -0.010375 0.000612 -0.000397 0.001170 33O 2dz2 -0.037099 -0.028672 -0.039297 -0.022001 0.008411 0.015083 33O 2dxz 0.006249 -0.081153 0.006598 -0.008170 0.005194 0.031571 33O 2dyz 0.002657 -0.034780 -0.045095 0.041381 0.001679 -0.001066 33O 2dx2y2 0.056121 0.071701 0.004144 -0.050533 -0.012437 -0.037309 33O 2dxy -0.062782 -0.003893 0.059625 -0.009114 -0.007226 0.001482 33O 1f0 -0.011112 0.001660 -0.014054 0.006058 0.015677 0.002808 33O 1f+1 -0.021315 -0.015814 -0.025274 -0.012865 -0.009274 0.005827 33O 1f-1 -0.007107 0.014861 -0.020557 -0.009856 -0.008711 -0.011308 33O 1f+2 0.007631 0.001770 0.007697 -0.011485 -0.000143 -0.005572 33O 1f-2 0.004015 -0.006645 -0.011923 -0.001381 0.003001 0.003549 33O 1f+3 -0.009870 -0.006129 -0.001539 0.044471 0.049160 0.013549 33O 1f-3 -0.001839 -0.016753 -0.018314 0.005852 0.002174 0.006879 34O 1s -0.000597 0.007898 0.001535 0.004196 0.005549 0.002663 34O 2s -0.000475 0.022182 0.005373 0.014471 0.019258 0.011513 34O 3s -0.008943 -0.031696 -0.071331 -0.113047 -0.173529 -0.149341 34O 4s 0.004786 -0.537113 0.331334 0.213200 0.419970 0.491131 34O 5s 0.373488 -0.858781 -0.113273 -0.877227 -0.645263 -0.062599 34O 1pz 0.008163 -0.010352 -0.079561 -0.010454 0.016234 0.037691 34O 1px -0.023199 -0.071443 -0.002941 -0.025450 0.013756 -0.010029 34O 1py -0.073863 0.013730 0.059995 -0.022299 -0.029278 -0.010264 34O 2pz 0.000261 0.045402 0.174782 -0.013440 -0.033451 -0.114000 34O 2px 0.050214 -0.372588 0.146221 0.002285 0.009650 0.189585 34O 2py 0.145434 0.098313 -0.091403 0.072050 0.068077 -0.023520 34O 3pz -0.036958 -0.012557 0.057145 0.128421 0.167200 0.122862 34O 3px 0.165670 -0.645027 0.171557 -0.330713 -0.141524 0.175720 34O 3py 0.053833 0.198111 -0.017442 -0.075392 -0.200112 -0.076472 34O 1dz2 -0.001830 -0.007303 -0.013512 -0.001103 0.001418 0.010771 34O 1dxz -0.013386 -0.003469 0.010564 0.001880 -0.000505 0.002489 34O 1dyz 0.005902 -0.006464 0.006464 0.001727 0.001456 0.001677 34O 1dx2y2 -0.003287 0.018920 -0.005581 0.001676 -0.006543 0.003619 34O 1dxy 0.025017 -0.005409 -0.022937 -0.007375 0.001634 0.001264 34O 2dz2 -0.036104 0.074641 -0.054752 -0.035613 0.004445 -0.045084 34O 2dxz 0.047645 0.082097 0.045783 -0.055943 0.010078 -0.054775 34O 2dyz -0.004281 -0.043249 0.009510 0.037270 0.012078 0.031304 34O 2dx2y2 -0.002973 -0.132858 0.052114 -0.008281 0.006145 0.082335 34O 2dxy 0.000116 0.017679 0.071179 0.027752 0.001237 0.016225 34O 1f0 0.003194 0.026428 0.005508 -0.019779 0.005512 -0.033083 34O 1f+1 0.012437 0.024556 0.005402 0.033477 -0.009227 0.039572 34O 1f-1 0.013788 0.012490 -0.000072 0.026763 -0.007031 0.016357 34O 1f+2 -0.009848 -0.004808 0.006295 0.006970 -0.002834 0.008280 34O 1f-2 -0.011597 0.002993 0.015696 0.001539 0.003930 -0.008655 34O 1f+3 0.009516 -0.008030 -0.021205 -0.013852 0.004489 -0.011875 34O 1f-3 -0.013753 -0.035884 0.034837 0.003636 -0.003976 0.021811 35O 1s -0.001557 0.000023 -0.001449 -0.003297 -0.004255 0.006945 35O 2s -0.006089 0.003913 -0.003413 -0.011865 -0.014109 0.022766 35O 3s 0.066460 -0.141018 0.004639 0.096852 0.093989 -0.157596 35O 4s -0.182231 0.716869 0.094686 -0.180590 -0.065352 0.196133 35O 5s -0.062833 0.049589 -0.003469 0.811662 0.154141 -0.792902 35O 1pz 0.057038 0.046191 0.096454 -0.033273 0.001065 0.009373 35O 1px -0.006742 0.042990 0.005083 0.023609 0.046569 -0.007553 35O 1py 0.082948 0.022589 0.020377 0.007567 -0.005525 0.015008 35O 2pz -0.087185 -0.051956 -0.162225 0.064876 -0.014535 -0.059941 35O 2px -0.046733 0.236378 -0.003053 -0.022827 -0.042072 -0.098341 35O 2py -0.223407 0.112899 -0.009576 0.039315 0.055679 -0.102272 35O 3pz 0.170092 0.296770 0.175561 -0.112460 0.083381 0.074317 35O 3px -0.054119 0.326016 0.101641 0.332301 0.062909 -0.329855 35O 3py 0.057036 0.249874 0.210495 0.035219 -0.051579 -0.081450 35O 1dz2 -0.004069 0.005964 0.009294 0.003226 0.012487 0.000527 35O 1dxz -0.018362 -0.005955 -0.030183 0.002863 0.002674 0.003541 35O 1dyz -0.000936 -0.007014 -0.022388 0.000768 -0.005523 -0.001369 35O 1dx2y2 -0.001593 -0.007900 0.009644 -0.000261 0.001955 0.001280 35O 1dxy -0.008121 -0.009443 -0.012379 0.001353 -0.002527 0.000129 35O 2dz2 0.002332 -0.069453 0.016799 -0.016755 0.010883 0.026977 35O 2dxz 0.017259 0.009263 0.026404 -0.014675 0.019377 0.005801 35O 2dyz 0.021953 -0.027715 -0.010307 0.031338 0.014015 0.004214 35O 2dx2y2 0.009009 0.075693 -0.042244 -0.063054 -0.019405 -0.031243 35O 2dxy -0.096429 0.073010 0.041204 0.021635 -0.008385 -0.041527 35O 1f0 0.007396 -0.002907 0.025225 -0.027474 -0.015919 -0.004149 35O 1f+1 0.018929 -0.005013 0.014264 0.007356 0.016446 0.005715 35O 1f-1 0.012717 0.010520 0.010368 0.003617 0.009185 -0.005460 35O 1f+2 -0.011856 0.008156 -0.013280 -0.009153 -0.006163 -0.003102 35O 1f-2 -0.010276 0.015276 0.004301 -0.020784 -0.024724 -0.016226 35O 1f+3 0.004170 0.013178 -0.013598 -0.019575 -0.021179 -0.009491 35O 1f-3 -0.012075 -0.010876 0.003796 -0.020201 -0.033180 0.000121 552 553 554 555 556 557 3.94766 3.95140 3.97448 4.00537 4.05138 4.11815 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.004004 -0.004569 0.001477 0.000403 -0.012446 -0.002733 0Cu 2s -0.004067 -0.004186 0.001415 0.000394 -0.013883 -0.002655 0Cu 3s -0.061757 -0.069712 0.022650 0.006186 -0.193963 -0.041971 0Cu 4s 0.098774 0.107591 -0.035016 -0.009768 0.328507 0.065982 0Cu 5s -0.240669 -0.265785 0.055471 0.022886 -0.706725 -0.146095 0Cu 6s 0.098530 0.052331 -0.014705 -0.004992 -0.189989 -0.008044 0Cu 1pz -0.002445 0.002699 0.003344 0.002129 -0.007090 0.004171 0Cu 1px 0.002244 0.004606 0.001841 0.000804 0.020563 0.002401 0Cu 1py 0.001125 -0.000491 0.001294 -0.000253 0.003684 0.002128 0Cu 2pz 0.010120 -0.011408 -0.012518 -0.008453 0.029855 -0.017316 0Cu 2px -0.009152 -0.019207 -0.007159 -0.003253 -0.086523 -0.009858 0Cu 2py -0.004641 0.002279 -0.005391 0.001112 -0.015057 -0.008725 0Cu 3pz -0.021103 0.026888 0.011598 0.013853 -0.066168 0.037397 0Cu 3px 0.017477 0.041232 0.010659 0.005903 0.188316 0.019499 0Cu 3py 0.009595 -0.007300 0.010424 -0.002503 0.027540 0.017593 0Cu 1dz2 -0.002601 -0.012974 -0.046259 -0.072047 0.048644 0.080657 0Cu 1dxz -0.041415 0.141147 0.193661 0.016879 0.097949 0.002971 0Cu 1dyz -0.052044 0.134133 0.115721 0.089287 -0.000878 0.187727 0Cu 1dx2y2 -0.044429 0.068365 0.107055 -0.016598 -0.122277 0.018428 0Cu 1dxy -0.000689 0.048552 0.063326 0.005801 0.019428 0.099685 0Cu 2dz2 0.007247 0.018179 0.076548 0.134376 -0.084843 -0.145155 0Cu 2dxz 0.070958 -0.237018 -0.335667 -0.029683 -0.172348 -0.008591 0Cu 2dyz 0.090391 -0.232766 -0.208653 -0.138622 0.001958 -0.343206 0Cu 2dx2y2 0.073677 -0.116692 -0.186448 0.032529 0.214515 -0.032511 0Cu 2dxy 0.001864 -0.086078 -0.113605 -0.002645 -0.034796 -0.184089 0Cu 3dz2 -0.034916 0.024958 -0.064740 -0.178087 0.050766 0.214532 0Cu 3dxz -0.061465 0.167704 0.319301 0.036817 0.128430 0.011479 0Cu 3dyz -0.115707 0.278622 0.241165 -0.021323 -0.007195 0.547025 0Cu 3dx2y2 -0.047380 0.111441 0.176550 -0.047214 -0.148415 0.050254 0Cu 3dxy -0.013223 0.113655 0.122557 -0.056270 0.052472 0.284249 0Cu 4pz 0.005134 0.015506 0.251455 0.014834 0.217307 -0.102885 0Cu 4px -0.036715 -0.048339 0.042474 -0.000363 -0.456820 -0.034471 0Cu 4py -0.004691 0.029992 0.031600 -0.006834 0.001112 0.005154 0Cu 4dz2 -0.006489 -0.009489 0.099081 0.095047 -0.204741 -0.440507 0Cu 4dxz 0.027482 -0.191543 -0.039059 0.007696 -0.333786 0.104059 0Cu 4dyz 0.139493 -0.249881 0.240502 0.149426 -0.056153 -1.036727 0Cu 4dx2y2 0.109325 -0.003361 0.005812 0.032017 0.578330 -0.072549 0Cu 4dxy 0.075942 -0.074747 0.105241 0.075559 0.284791 -0.320605 0Cu 1f0 0.000962 -0.001670 0.001050 -0.000649 -0.003217 -0.006686 0Cu 1f+1 -0.000782 0.001822 -0.002953 0.002143 0.001586 0.003556 0Cu 1f-1 -0.000177 0.000896 -0.006292 -0.004658 -0.002188 -0.006941 0Cu 1f+2 0.001087 -0.004920 0.007076 -0.001757 0.002956 -0.004263 0Cu 1f-2 -0.000322 0.000487 -0.000834 0.007643 -0.000074 0.012300 0Cu 1f+3 -0.001030 0.002138 -0.004419 -0.000068 0.002270 0.001716 0Cu 1f-3 0.000807 -0.002215 0.000598 -0.003481 0.002890 -0.010890 1Cu 1s -0.004048 -0.004457 -0.001503 -0.000055 0.012405 -0.000159 1Cu 2s -0.004130 -0.004079 -0.001452 -0.000040 0.013951 -0.000350 1Cu 3s -0.062469 -0.068000 -0.023062 -0.000829 0.193511 -0.002761 1Cu 4s 0.100135 0.104866 0.035826 0.001085 -0.329127 0.007031 1Cu 5s -0.244469 -0.260819 -0.057000 0.003313 0.729262 -0.067908 1Cu 6s 0.102434 0.054049 0.018223 -0.004279 0.169804 0.055316 1Cu 1pz 0.002403 -0.002503 0.002962 0.002017 -0.007377 -0.007379 1Cu 1px -0.002317 -0.004484 0.001818 0.000966 0.020653 -0.001880 1Cu 1py -0.000879 0.000488 0.000801 -0.000275 0.004077 -0.009445 1Cu 2pz -0.009936 0.010567 -0.010915 -0.007984 0.031040 0.031346 1Cu 2px 0.009456 0.018697 -0.007067 -0.003919 -0.086832 0.007797 1Cu 2py 0.003662 -0.002291 -0.003325 0.001222 -0.016673 0.039862 1Cu 3pz 0.020698 -0.024922 0.008024 0.012834 -0.068580 -0.070550 1Cu 3px -0.018058 -0.040192 0.010519 0.007163 0.188202 -0.015970 1Cu 3py -0.007920 0.007632 0.005855 -0.002932 0.030744 -0.088260 1Cu 1dz2 -0.001763 -0.010741 0.040331 0.076025 -0.045448 0.054677 1Cu 1dxz -0.041621 0.143043 -0.188541 -0.017495 -0.096258 0.033477 1Cu 1dyz -0.049814 0.132541 -0.112629 -0.086366 0.005571 0.178575 1Cu 1dx2y2 -0.043094 0.070280 -0.107703 0.015817 0.121354 0.020876 1Cu 1dxy -0.005176 0.052217 -0.058158 -0.005801 -0.023011 0.175173 1Cu 2dz2 0.005801 0.014212 -0.066279 -0.141312 0.079391 -0.098080 1Cu 2dxz 0.071286 -0.240211 0.326866 0.030676 0.169452 -0.062489 1Cu 2dyz 0.086612 -0.230186 0.203242 0.133524 -0.010215 -0.327819 1Cu 2dx2y2 0.071376 -0.119978 0.187652 -0.031319 -0.213202 -0.038887 1Cu 2dxy 0.009605 -0.092430 0.104501 0.002592 0.041147 -0.318297 1Cu 3dz2 -0.033758 0.028872 0.055820 0.186529 -0.044884 0.175711 1Cu 3dxz -0.062156 0.170794 -0.312228 -0.037545 -0.127105 0.046637 1Cu 3dyz -0.112463 0.277474 -0.236590 0.031335 0.019562 0.545418 1Cu 3dx2y2 -0.045208 0.113930 -0.177764 0.047373 0.149847 0.073100 1Cu 3dxy -0.020333 0.119832 -0.114369 0.058700 -0.055816 0.376651 1Cu 4pz -0.007868 -0.021492 0.257865 0.017939 0.221565 0.142478 1Cu 4px 0.035514 0.046981 0.041825 0.001270 -0.444084 0.014329 1Cu 4py 0.006121 -0.037869 0.043442 -0.002338 -0.001395 0.189084 1Cu 4dz2 -0.005481 -0.008227 -0.089521 -0.111221 0.195320 -0.343967 1Cu 4dxz 0.024147 -0.188425 0.033101 0.001965 0.347858 -0.019171 1Cu 4dyz 0.141168 -0.245958 -0.221076 -0.196681 0.012160 -0.957315 1Cu 4dx2y2 0.111552 -0.005352 -0.004526 -0.050096 -0.603721 -0.080940 1Cu 4dxy 0.075679 -0.075969 -0.095470 -0.097181 -0.305702 -0.437424 1Cu 1f0 -0.001069 0.001771 0.000956 -0.000616 -0.003066 0.001948 1Cu 1f+1 0.000697 -0.001737 -0.002983 0.002114 0.001602 -0.004485 1Cu 1f-1 0.000127 -0.000731 -0.006644 -0.004628 -0.002149 0.001227 1Cu 1f+2 -0.001134 0.004877 0.007112 -0.001701 0.003106 0.005557 1Cu 1f-2 0.000235 -0.000284 -0.000977 0.007407 -0.000252 -0.017229 1Cu 1f+3 0.001087 -0.002128 -0.004535 -0.000003 0.002304 0.002680 1Cu 1f-3 -0.000889 0.002324 0.000764 -0.003339 0.002924 0.008279 2C 1s -0.002311 -0.000025 -0.002362 -0.001399 -0.001318 0.013113 2C 2s -0.006605 -0.000035 -0.005786 -0.004274 -0.003825 0.037718 2C 3s 0.048748 -0.031919 -0.120725 0.013899 -0.001624 -0.393406 2C 4s 0.036526 0.294626 1.254901 0.194278 0.235208 0.807690 2C 5s -0.627939 0.475934 -1.115029 -0.153636 -0.262802 1.330410 2C 1pz 0.083120 0.020803 0.034972 0.024271 0.016796 -0.207294 2C 1px 0.033386 -0.011832 0.002952 0.009491 0.006327 -0.043259 2C 1py -0.001372 -0.016001 -0.002141 0.016986 0.013525 -0.143505 2C 2pz -0.696898 -0.217657 0.438386 0.358223 0.445968 1.200173 2C 2px -0.564238 0.492653 0.314551 -0.954146 -1.116467 0.044886 2C 2py 1.102860 0.456449 0.699622 -0.134305 -0.187958 0.092512 2C 3pz -0.056840 0.173227 -0.178008 -0.093860 -0.115435 0.289782 2C 3px 0.038208 -0.037202 -0.049314 0.241788 0.167495 0.104327 2C 3py -0.271113 0.000495 -0.183209 0.009891 0.031154 0.262415 2C 1dz2 0.096563 -0.010727 -0.007456 0.061862 0.047923 -0.136467 2C 1dxz 0.160530 0.031790 0.026004 -0.056683 -0.022638 -0.138461 2C 1dyz -0.083013 0.041148 0.053190 -0.060175 -0.088028 -0.010153 2C 1dx2y2 -0.148059 0.027141 -0.032931 -0.119514 -0.126083 -0.004483 2C 1dxy -0.120763 -0.110828 -0.058678 0.117037 0.176947 0.084504 2C 2dz2 -0.282789 -0.112310 -0.001239 0.004390 0.032628 0.282063 2C 2dxz -0.023628 0.098125 0.058161 0.009484 -0.020206 0.042543 2C 2dyz -0.108167 0.051717 0.145789 -0.166314 -0.163639 0.533878 2C 2dx2y2 -0.333513 0.000930 -0.021915 -0.171258 -0.212267 -0.029842 2C 2dxy -0.206761 -0.104458 -0.025740 0.288568 0.322022 0.378016 2C 1f0 -0.338772 -0.146404 -0.180215 -0.041605 -0.054554 -0.201610 2C 1f+1 -0.352967 -0.045385 -0.186454 -0.045569 -0.005579 -0.056203 2C 1f-1 0.008213 -0.123541 -0.070849 0.160440 0.159099 0.231982 2C 1f+2 -0.112498 -0.056073 -0.016171 0.086325 0.092557 -0.140093 2C 1f-2 -0.015818 0.238924 0.137604 -0.298301 -0.263573 -0.145759 2C 1f+3 -0.038246 0.160950 0.041354 -0.299011 -0.285630 0.074482 2C 1f-3 0.037685 0.016067 0.012840 -0.047969 -0.051121 -0.100524 3C 1s -0.000886 -0.002452 -0.001633 -0.002156 0.002291 -0.012600 3C 2s -0.002683 -0.006947 -0.003111 -0.006341 0.007288 -0.035966 3C 3s 0.010960 0.068521 -0.106313 0.030273 -0.065517 0.360184 3C 4s 0.140819 -0.120379 0.839851 0.160831 -0.033091 -0.679819 3C 5s 0.070905 -0.824024 -0.574824 -0.288045 0.144691 -1.170496 3C 1pz -0.019912 0.020792 -0.003971 0.022403 -0.028452 0.120031 3C 1px 0.011987 0.003515 0.003528 0.009070 -0.012033 0.075896 3C 1py -0.060895 -0.063486 0.005789 -0.035887 0.045754 -0.190875 3C 2pz 1.103096 0.187208 0.246485 -0.267601 0.369899 -0.159193 3C 2px -0.095165 0.728946 -0.013235 0.958643 -1.153719 -0.119116 3C 2py 0.591931 0.545288 -0.455775 0.195998 -0.307443 0.982933 3C 3pz -0.170815 -0.122014 0.006317 0.045034 -0.024418 -0.217600 3C 3px 0.023898 -0.211343 -0.034760 -0.261543 0.197304 -0.129881 3C 3py -0.107675 0.148800 0.137940 0.013012 0.013151 0.262454 3C 1dz2 0.003792 0.100559 -0.022776 0.094629 -0.145134 -0.030843 3C 1dxz 0.161350 -0.043085 0.013955 -0.101924 0.151231 0.016262 3C 1dyz 0.110633 0.051585 -0.001171 0.029745 -0.006920 0.005035 3C 1dx2y2 -0.129513 -0.151184 0.005125 -0.055912 0.091599 -0.170173 3C 1dxy 0.019414 -0.056222 0.003903 -0.120512 0.096649 -0.023720 3C 2dz2 0.283374 0.238996 -0.040817 0.248581 -0.274962 0.173400 3C 2dxz 0.257741 0.011212 0.038506 -0.261028 0.297893 -0.033118 3C 2dyz 0.090264 0.149168 -0.114405 0.054159 -0.113842 0.541089 3C 2dx2y2 0.051553 0.070516 -0.044020 -0.088803 0.091358 0.144082 3C 2dxy 0.140818 -0.057311 -0.010802 -0.036667 0.080352 0.214525 3C 1f0 0.038248 -0.079285 0.019333 -0.179172 0.175627 0.164066 3C 1f+1 0.052533 0.075481 0.018791 0.119215 -0.114475 0.094068 3C 1f-1 -0.345132 0.034488 -0.051415 0.224546 -0.221995 0.200466 3C 1f+2 -0.127270 0.123444 -0.069320 0.209204 -0.195549 -0.001089 3C 1f-2 0.064451 -0.130724 0.058789 -0.172364 0.152414 0.179669 3C 1f+3 -0.124298 -0.054050 -0.012672 -0.098395 0.125853 0.019342 3C 1f-3 0.234383 0.270468 0.024459 0.180919 -0.159773 -0.090307 4C 1s -0.007368 -0.003778 -0.011672 -0.003643 -0.002926 0.003560 4C 2s -0.020735 -0.009218 -0.030041 -0.009320 -0.007240 0.014947 4C 3s 0.190751 -0.009418 0.057101 0.040775 0.038991 -0.840526 4C 4s -0.140853 0.412478 0.734926 0.179646 0.097132 3.416015 4C 5s -0.226684 0.334826 0.406912 0.068940 0.054975 1.920469 4C 1pz -0.100561 -0.049223 -0.182394 -0.049034 -0.028764 0.015047 4C 1px -0.041249 0.003566 -0.009801 0.005351 -0.033374 -0.017477 4C 1py 0.030797 -0.001236 -0.094406 -0.028004 -0.030823 -0.007589 4C 2pz 0.208514 0.418782 1.387258 0.299931 0.323711 2.054024 4C 2px 0.242813 -0.155707 0.169119 -0.334329 -0.417135 0.114540 4C 2py -0.425594 0.021257 0.762244 0.061393 0.029390 1.223598 4C 3pz -0.522336 0.728566 -0.661385 -0.003858 -0.249621 1.717992 4C 3px -0.060247 0.112794 -0.348213 -0.154499 0.307065 0.369815 4C 3py -0.354344 0.487259 -0.476826 -0.018875 -0.051796 1.201327 4C 1dz2 0.000230 -0.042593 0.042043 0.081868 0.073149 -0.179243 4C 1dxz -0.028376 0.049811 -0.004612 -0.068975 -0.051673 -0.234996 4C 1dyz 0.103996 0.056686 0.206828 0.043514 0.043868 -0.032098 4C 1dx2y2 -0.036757 0.012902 0.027724 -0.018741 -0.016605 0.187444 4C 1dxy 0.014714 0.061979 0.088211 -0.015399 -0.022635 0.058911 4C 2dz2 -0.388178 -0.204046 -0.564201 -0.039509 0.047476 -0.085943 4C 2dxz -0.168417 -0.091589 -0.301756 -0.176213 -0.276635 -0.318784 4C 2dyz 0.186978 -0.037170 -0.368536 -0.034290 -0.070146 0.155533 4C 2dx2y2 -0.294230 0.012328 0.284894 0.115538 0.098941 0.523479 4C 2dxy -0.088044 0.144920 0.107765 -0.210001 -0.243369 0.205095 4C 1f0 0.296959 0.234671 0.122256 -0.317518 -0.289304 -0.235167 4C 1f+1 0.227157 -0.159297 -0.172543 0.290330 0.248384 -0.367449 4C 1f-1 0.044769 0.037681 0.086338 0.011497 0.000646 -0.015516 4C 1f+2 0.225697 0.039631 0.148653 0.202202 0.195794 0.507222 4C 1f-2 0.063316 -0.111631 -0.022718 0.218411 0.220231 0.112746 4C 1f+3 0.002941 -0.009165 0.058086 0.159139 0.183206 0.095273 4C 1f-3 -0.144418 -0.040071 -0.221443 0.003679 0.055710 -0.391682 5C 1s -0.006263 -0.003029 -0.004031 -0.004265 0.004650 -0.003450 5C 2s -0.016551 -0.009941 -0.009822 -0.011200 0.011824 -0.014713 5C 3s 0.081760 0.161519 -0.024815 0.088159 -0.087298 0.776738 5C 4s 0.246066 -0.400419 0.469983 0.009068 -0.069317 -3.088536 5C 5s 0.169660 -0.239658 0.289083 -0.077298 0.031136 -1.776888 5C 1pz 0.038876 -0.001227 -0.030935 -0.020528 0.035418 -0.004757 5C 1px -0.019941 0.012904 -0.061465 -0.033870 -0.016016 0.002257 5C 1py 0.086488 0.058086 0.083684 0.045159 -0.046984 0.007401 5C 2pz -0.333051 -0.225903 0.374383 -0.070119 0.123044 -1.026542 5C 2px 0.039592 -0.185448 0.406097 0.401979 -0.451766 -0.486509 5C 2py -0.356481 0.040812 -0.800884 -0.029441 -0.099267 1.788616 5C 3pz 0.195358 -0.532846 -0.357541 -0.173319 -0.121878 -0.901518 5C 3px 0.126792 -0.307281 0.068302 0.060386 0.387317 -0.599480 5C 3py -0.320531 0.829713 0.360812 0.217661 0.024527 1.606551 5C 1dz2 0.022623 -0.005331 -0.013675 -0.030102 0.028612 0.053302 5C 1dxz 0.006397 0.060416 0.014201 0.026418 -0.029036 0.118954 5C 1dyz -0.104253 0.000026 -0.116297 -0.022610 0.017250 0.027772 5C 1dx2y2 -0.001403 0.010253 0.001447 0.007587 0.005364 -0.284048 5C 1dxy 0.007878 -0.086858 -0.016751 -0.109473 0.113310 -0.091239 5C 2dz2 0.336259 0.165773 -0.060094 -0.098526 0.119251 0.277204 5C 2dxz 0.097644 0.163506 -0.264213 0.136913 -0.182068 0.273293 5C 2dyz -0.195825 0.020411 0.185881 0.150711 -0.171129 0.299054 5C 2dx2y2 0.271841 0.133512 0.246561 0.171871 -0.240446 -0.255438 5C 2dxy 0.107985 -0.159376 0.224241 -0.027727 0.151324 -0.200814 5C 1f0 -0.058636 -0.001857 -0.039477 0.016672 -0.057662 0.214070 5C 1f+1 -0.170080 -0.035013 -0.071709 0.016506 0.025136 0.272313 5C 1f-1 0.330158 0.043191 0.041567 -0.071209 0.092586 -0.107171 5C 1f+2 0.058300 -0.131940 -0.035930 -0.256091 0.250418 0.023687 5C 1f-2 0.082382 0.086429 0.045364 0.024265 -0.004528 -0.348393 5C 1f+3 0.134033 -0.057915 -0.008521 -0.354404 0.317991 0.369889 5C 1f-3 -0.086435 -0.274253 0.138961 -0.306269 0.313933 -0.336162 6C 1s -0.006808 -0.002659 0.004072 0.004117 -0.004299 -0.001923 6C 2s -0.017984 -0.008952 0.009938 0.010713 -0.011012 -0.010138 6C 3s 0.088682 0.154790 0.023600 -0.076708 0.087029 0.516324 6C 4s 0.264726 -0.398903 -0.467037 -0.052341 0.030154 -2.256237 6C 5s 0.172123 -0.233242 -0.262287 -0.008426 -0.083799 -1.554633 6C 1pz -0.036747 0.000216 -0.030558 -0.020184 0.034178 -0.017653 6C 1px 0.022155 -0.013487 -0.062673 -0.033527 -0.015998 -0.011150 6C 1py -0.092580 -0.054551 0.083895 0.044287 -0.045054 0.010396 6C 2pz 0.323182 0.227705 0.377743 -0.059894 0.112384 0.699589 6C 2px -0.049578 0.188714 0.406026 0.408919 -0.442473 0.279331 6C 2py 0.387507 -0.055279 -0.809334 -0.044589 -0.085848 -1.088778 6C 3pz -0.188729 0.523512 -0.374895 -0.119541 -0.073503 1.164984 6C 3px -0.125459 0.302823 0.059116 0.095012 0.419352 0.733488 6C 3py 0.309974 -0.815953 0.389339 0.132987 -0.051212 -1.770738 6C 1dz2 0.020931 -0.004143 0.013391 0.029980 -0.026799 0.038171 6C 1dxz 0.007739 0.060182 -0.013387 -0.025973 0.027663 0.062558 6C 1dyz -0.111863 0.004433 0.118385 0.020957 -0.015711 0.032997 6C 1dx2y2 -0.002109 0.010294 -0.001250 -0.009661 -0.002304 -0.149038 6C 1dxy 0.005516 -0.084815 0.014575 0.109342 -0.109880 -0.041538 6C 2dz2 0.342569 0.161183 0.057075 0.103812 -0.113196 0.179013 6C 2dxz 0.091481 0.161001 0.263390 -0.131992 0.183251 0.175925 6C 2dyz -0.191736 0.018059 -0.184706 -0.145278 0.172877 0.193363 6C 2dx2y2 0.287709 0.124515 -0.245305 -0.179471 0.233561 -0.185348 6C 2dxy 0.118373 -0.162677 -0.233932 0.024956 -0.147285 -0.152700 6C 1f0 0.063760 -0.001394 -0.043531 0.015802 -0.055163 -0.139664 6C 1f+1 0.177196 0.031330 -0.071860 0.014055 0.026020 -0.151996 6C 1f-1 -0.336017 -0.038756 0.046141 -0.071014 0.089481 0.054282 6C 1f+2 -0.058330 0.131363 -0.030952 -0.256261 0.245400 0.002470 6C 1f-2 -0.085374 -0.084671 0.043741 0.027681 -0.005864 0.201313 6C 1f+3 -0.136227 0.056128 -0.006443 -0.359076 0.313266 -0.225714 6C 1f-3 0.084971 0.271855 0.141924 -0.307158 0.311107 0.207551 7C 1s -0.007137 -0.003390 0.011259 0.004593 0.003980 -0.000240 7C 2s -0.020140 -0.008163 0.028944 0.012001 0.010126 0.003898 7C 3s 0.188965 -0.022395 -0.046540 -0.074669 -0.080157 -0.302454 7C 4s -0.161105 0.429068 -0.748782 -0.114737 -0.008474 1.460244 7C 5s -0.237256 0.349800 -0.435731 0.032516 0.047851 1.409145 7C 1pz 0.096439 0.048411 -0.180507 -0.055735 -0.033970 0.022775 7C 1px 0.039429 -0.004112 -0.007315 0.004524 -0.034297 0.022053 7C 1py -0.031744 -0.001526 -0.093383 -0.031285 -0.033581 0.025928 7C 2pz -0.186125 -0.456469 1.384921 0.259661 0.250036 -0.734618 7C 2px -0.233091 0.142988 0.194854 -0.347854 -0.442156 0.171747 7C 2py 0.428532 -0.033503 0.776952 0.029344 -0.024440 -0.355108 7C 3pz 0.510390 -0.728512 -0.618986 -0.091748 -0.323117 -1.610449 7C 3px 0.063703 -0.107237 -0.342755 -0.171977 0.292912 -0.283791 7C 3py 0.347077 -0.480801 -0.448773 -0.079644 -0.100026 -1.107179 7C 1dz2 -0.000097 -0.048493 -0.040964 -0.089476 -0.084352 -0.007883 7C 1dxz -0.026787 0.047650 0.004652 0.061944 0.042766 -0.081439 7C 1dyz 0.099408 0.055970 -0.202683 -0.051555 -0.052619 0.029122 7C 1dx2y2 -0.035958 0.012824 -0.027614 0.021907 0.022578 0.050992 7C 1dxy 0.013730 0.061782 -0.086466 0.013294 0.022143 0.018991 7C 2dz2 -0.374800 -0.216620 0.564957 0.038945 -0.052094 -0.026508 7C 2dxz -0.166548 -0.095243 0.295591 0.174347 0.272673 -0.152862 7C 2dyz 0.188603 -0.040644 0.371170 0.042532 0.077048 0.067525 7C 2dx2y2 -0.295210 0.018509 -0.292465 -0.102495 -0.084120 0.177617 7C 2dxy -0.089637 0.155013 -0.120001 0.217225 0.255762 0.009075 7C 1f0 -0.290513 -0.244146 0.119369 -0.310937 -0.284546 0.124039 7C 1f+1 -0.225341 0.165216 -0.176940 0.294234 0.261314 0.069509 7C 1f-1 -0.042695 -0.035909 0.082215 0.017510 0.006178 0.011990 7C 1f+2 -0.221336 -0.047760 0.145563 0.190219 0.179245 -0.206743 7C 1f-2 -0.062825 0.111763 -0.019540 0.216927 0.218131 -0.054559 7C 1f+3 -0.005635 0.011204 0.057953 0.159538 0.181871 -0.063219 7C 1f-3 0.139656 0.045215 -0.221020 0.013118 0.072094 0.109518 8C 1s -0.001046 -0.002365 0.001633 0.002001 -0.002157 -0.007323 8C 2s -0.003138 -0.006694 0.003093 0.005886 -0.006805 -0.020195 8C 3s 0.010851 0.068616 0.107465 -0.025129 0.058104 0.211703 8C 4s 0.170333 -0.135799 -0.845989 -0.173198 0.045904 -0.488245 8C 5s 0.047423 -0.803134 0.594835 0.229906 -0.196296 -1.340481 8C 1pz 0.019242 -0.020486 -0.004391 0.020960 -0.026290 -0.065542 8C 1px -0.013010 -0.003220 0.003480 0.008149 -0.010521 -0.043527 8C 1py 0.064041 0.061388 0.005846 -0.033310 0.042252 0.109014 8C 2pz -1.127407 -0.171924 0.262145 -0.265834 0.352698 0.028772 8C 2px 0.095921 -0.721259 -0.030627 0.965742 -1.139020 0.009856 8C 2py -0.591279 -0.539816 -0.460851 0.188732 -0.288858 -0.594395 8C 3pz 0.175765 0.118198 0.001470 0.053205 -0.017285 0.174345 8C 3px -0.021997 0.210173 -0.034140 -0.257729 0.196874 0.133431 8C 3py 0.105680 -0.146448 0.141435 -0.000121 0.002809 -0.337306 8C 1dz2 0.008563 0.099766 0.025557 -0.093994 0.139901 -0.021393 8C 1dxz 0.162076 -0.049762 -0.019030 0.106377 -0.152514 0.001963 8C 1dyz 0.112677 0.048665 0.000003 -0.027291 0.003961 0.017681 8C 1dx2y2 -0.134265 -0.147153 -0.005566 0.050808 -0.085330 -0.125679 8C 1dxy 0.015476 -0.057991 -0.005248 0.121464 -0.095791 -0.018641 8C 2dz2 0.292792 0.233336 0.041559 -0.243136 0.262342 0.133386 8C 2dxz 0.257510 0.003581 -0.044346 0.268488 -0.297040 0.002018 8C 2dyz 0.095078 0.144403 0.116647 -0.044875 0.097253 0.291960 8C 2dx2y2 0.050714 0.070631 0.045266 0.087827 -0.088395 0.054544 8C 2dxy 0.140468 -0.060558 0.007805 0.040126 -0.085787 0.106269 8C 1f0 -0.037568 0.077837 0.021692 -0.177680 0.171762 -0.075043 8C 1f+1 -0.054852 -0.075907 0.017051 0.123507 -0.116014 -0.045141 8C 1f-1 0.348816 -0.038460 -0.056116 0.224501 -0.215793 -0.109372 8C 1f+2 0.130815 -0.125208 -0.074953 0.212682 -0.193964 0.014663 8C 1f-2 -0.066101 0.134521 0.061167 -0.179549 0.157112 -0.093693 8C 1f+3 0.133722 0.052676 -0.014391 -0.097830 0.121565 -0.010463 8C 1f-3 -0.244194 -0.260674 0.023780 0.177262 -0.153716 0.049237 9C 1s -0.002219 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0.150874 34O 2dxy -0.016252 0.024030 0.044868 -0.209207 0.213858 -0.061201 34O 1f0 0.016520 0.008411 -0.011449 -0.003466 0.010068 0.000759 34O 1f+1 -0.029539 -0.015610 -0.002969 -0.016009 0.015475 -0.023090 34O 1f-1 -0.011856 -0.009442 0.007099 -0.003014 0.002576 0.004272 34O 1f+2 -0.008370 0.007610 -0.007181 -0.016233 0.020690 -0.011121 34O 1f-2 0.004243 0.004823 0.000252 0.000290 -0.006515 -0.036951 34O 1f+3 0.018115 -0.005281 -0.003378 -0.001361 -0.002826 -0.008785 34O 1f-3 -0.016801 0.018762 0.009909 -0.034587 0.029517 0.007066 35O 1s -0.003761 0.004033 -0.000317 0.005592 0.005871 0.008356 35O 2s -0.012757 0.010940 0.004466 0.018242 0.018769 0.026733 35O 3s 0.099126 -0.041607 -0.170373 -0.117291 -0.106867 -0.172687 35O 4s -0.192807 -0.030423 0.839592 0.136576 0.052828 0.299693 35O 5s 0.468686 -0.471718 0.001290 -0.463189 -0.709088 -1.456227 35O 1pz 0.009086 -0.021498 0.030239 0.003844 0.020819 -0.043072 35O 1px 0.035843 0.010712 0.007078 -0.019966 -0.004578 -0.065851 35O 1py -0.010080 -0.045644 0.059849 -0.046005 -0.015590 -0.039442 35O 2pz -0.026934 -0.019343 -0.000569 -0.185499 -0.226488 0.146749 35O 2px -0.062355 -0.115946 0.359318 -0.060374 -0.188675 -0.034393 35O 2py 0.057282 0.066085 0.006543 0.002089 -0.105829 0.029936 35O 3pz -0.026350 0.034898 0.204652 0.107796 0.338388 0.275528 35O 3px 0.127417 -0.166916 0.180923 -0.143624 0.059182 -0.616176 35O 3py -0.093860 -0.030845 0.236986 -0.001844 0.167323 -0.073420 35O 1dz2 0.008135 0.006073 -0.000348 -0.001023 -0.003882 -0.008281 35O 1dxz -0.000599 0.028218 -0.016734 0.040435 0.027966 0.001399 35O 1dyz -0.003367 0.012640 -0.011718 0.004405 0.003175 0.000958 35O 1dx2y2 0.003304 0.002145 -0.009315 -0.001671 -0.007422 0.003992 35O 1dxy -0.004032 0.017718 -0.016415 0.013098 0.008268 0.005081 35O 2dz2 0.007524 0.026479 -0.078932 0.001549 0.009425 0.016620 35O 2dxz 0.019175 -0.070440 0.043715 -0.178513 -0.191815 0.063020 35O 2dyz 0.031095 -0.042700 -0.004334 -0.129964 -0.110546 -0.002687 35O 2dx2y2 -0.034403 -0.026004 0.111628 0.041902 0.006385 -0.054919 35O 2dxy 0.004727 -0.000165 0.045783 -0.043838 -0.079377 -0.049762 35O 1f0 -0.010600 -0.018237 -0.001026 -0.035629 -0.033957 0.006750 35O 1f+1 0.020408 -0.009871 -0.008237 -0.004562 -0.001521 0.005110 35O 1f-1 0.008451 -0.007483 0.014253 -0.008887 -0.015816 0.002573 35O 1f+2 -0.007344 0.014570 -0.004327 0.022356 0.014354 0.009827 35O 1f-2 -0.024320 -0.002728 0.020092 0.023506 0.019731 -0.030398 35O 1f+3 -0.020468 -0.002451 0.020269 0.019008 0.016846 0.000016 35O 1f-3 -0.026363 0.003009 -0.007752 0.016977 0.019072 0.014976 558 559 560 561 562 563 4.11981 4.12448 4.12639 4.15007 4.15569 4.31700 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.005203 0.000487 -0.004315 -0.000482 0.009979 0.000375 0Cu 2s 0.004843 0.000234 -0.005163 -0.000828 0.007155 0.000334 0Cu 3s 0.079557 0.007101 -0.067832 -0.007987 0.149229 0.005720 0Cu 4s -0.121829 -0.007341 0.120550 0.017553 -0.195474 -0.008127 0Cu 5s 0.210496 -0.052129 -0.581901 -0.135571 -0.209797 -0.011509 0Cu 6s 0.092297 0.080509 0.241003 0.046336 0.303056 0.013299 0Cu 1pz 0.003804 -0.008940 -0.000222 0.027897 -0.005626 0.000843 0Cu 1px -0.001671 -0.002962 0.001587 0.010915 0.004229 0.000420 0Cu 1py 0.007408 0.007098 0.030271 -0.001455 -0.012026 0.000227 0Cu 2pz -0.016705 0.038180 0.000616 -0.117180 0.022833 -0.003695 0Cu 2px 0.006848 0.013046 -0.005697 -0.045425 -0.015801 -0.001788 0Cu 2py -0.031960 -0.030521 -0.126718 0.005894 0.051045 -0.000976 0Cu 3pz 0.040181 -0.086601 -0.000052 0.254887 -0.040576 0.009155 0Cu 3px -0.012877 -0.032615 0.001702 0.094001 0.012437 0.003938 0Cu 3py 0.075401 0.069669 0.271844 -0.010145 -0.116906 0.002276 0Cu 1dz2 0.009131 0.039658 -0.038889 -0.167245 -0.018102 -0.175998 0Cu 1dxz 0.005955 -0.096079 0.032361 0.268244 -0.115213 0.048298 0Cu 1dyz 0.058077 -0.069123 -0.112301 0.096748 0.014281 -0.397067 0Cu 1dx2y2 0.017879 -0.065466 -0.083549 0.125071 0.117192 -0.039806 0Cu 1dxy 0.109133 0.057706 0.283145 0.024491 -0.070732 -0.154579 0Cu 2dz2 -0.015717 -0.069373 0.068829 0.306868 0.025792 0.356164 0Cu 2dxz -0.010088 0.169418 -0.061937 -0.497617 0.203610 -0.094486 0Cu 2dyz -0.108920 0.125497 0.205794 -0.182796 -0.028356 0.807247 0Cu 2dx2y2 -0.036341 0.118698 0.158411 -0.230132 -0.202239 0.083066 0Cu 2dxy -0.194040 -0.105985 -0.519386 -0.044285 0.139580 0.314942 0Cu 3dz2 0.046748 0.024694 -0.061888 -0.307603 0.016123 -0.523015 0Cu 3dxz -0.006402 -0.109527 0.064752 0.506691 -0.151538 0.116411 0Cu 3dyz 0.212109 -0.144264 -0.225895 0.170045 0.047254 -1.221300 0Cu 3dx2y2 0.075729 -0.103568 -0.183826 0.221947 0.125213 -0.138021 0Cu 3dxy 0.165899 0.086981 0.492862 0.032336 -0.175597 -0.478894 0Cu 4pz -0.049910 0.216855 0.021150 -0.424080 -0.077239 0.003522 0Cu 4px 0.025464 0.089353 0.157025 -0.085767 0.314017 0.007804 0Cu 4py -0.227787 -0.061409 -0.434978 -0.029442 0.285914 -0.004487 0Cu 4dz2 -0.048234 -0.166446 0.005900 0.316817 -0.260896 -0.048391 0Cu 4dxz -0.065392 0.141759 -0.269746 -0.283841 -0.246703 -0.048353 0Cu 4dyz -0.319981 -0.015087 0.158359 0.671508 -0.165525 -0.220030 0Cu 4dx2y2 -0.078776 0.217275 0.374106 0.088105 0.440838 -0.027022 0Cu 4dxy -0.375595 -0.135827 0.083212 0.308840 0.141418 -0.080314 0Cu 1f0 0.004133 0.001403 0.008705 -0.004928 -0.003269 0.004047 0Cu 1f+1 0.001942 -0.005253 -0.000754 -0.007151 0.001728 -0.005665 0Cu 1f-1 0.003946 -0.005867 0.006969 0.008559 -0.003978 0.006205 0Cu 1f+2 -0.002750 0.009392 0.003627 -0.002952 -0.001946 0.003383 0Cu 1f-2 0.012461 0.002434 0.000758 0.000629 -0.001081 -0.011460 0Cu 1f+3 -0.007573 -0.005471 -0.001073 0.000910 0.000640 0.001268 0Cu 1f-3 0.001329 -0.001256 -0.005690 0.001368 0.003442 0.007008 1Cu 1s -0.004043 -0.002186 -0.004890 -0.000458 0.010982 -0.000643 1Cu 2s -0.003602 -0.002187 -0.005626 -0.000815 0.008116 -0.000658 1Cu 3s -0.061567 -0.033676 -0.076501 -0.007631 0.164603 -0.009934 1Cu 4s 0.091792 0.053468 0.133011 0.017206 -0.219187 0.015648 1Cu 5s -0.083961 -0.152521 -0.589726 -0.137910 -0.174674 -0.041693 1Cu 6s -0.141874 -0.002217 0.226949 0.046492 0.321610 0.006279 1Cu 1pz 0.001060 -0.009855 0.004192 -0.026986 0.005206 -0.000822 1Cu 1px -0.002297 -0.003986 -0.000492 -0.010858 -0.003791 -0.000436 1Cu 1py 0.014067 -0.002615 -0.027327 0.001932 0.011553 -0.000150 1Cu 2pz -0.005094 0.041996 -0.017794 0.113201 -0.020988 0.003597 1Cu 2px 0.009647 0.016965 0.000900 0.045141 0.013962 0.001842 1Cu 2py -0.059797 0.010148 0.114335 -0.007881 -0.048993 0.000635 1Cu 3pz 0.013727 -0.094433 0.040089 -0.245295 0.036071 -0.008875 1Cu 3px -0.020905 -0.037121 0.009998 -0.093180 -0.008555 -0.003834 1Cu 3py 0.134744 -0.017665 -0.244323 0.014518 0.111914 -0.001385 1Cu 1dz2 0.057143 -0.075307 -0.011343 -0.161049 -0.022093 -0.174600 1Cu 1dxz -0.021435 0.124201 -0.012167 0.258372 -0.116489 0.049893 1Cu 1dyz 0.106647 0.005033 -0.116472 0.094194 0.011489 -0.395310 1Cu 1dx2y2 0.027066 0.038703 -0.096706 0.122768 0.121506 -0.044393 1Cu 1dxy -0.112529 0.021527 0.252386 0.020564 -0.065313 -0.155082 1Cu 2dz2 -0.103628 0.133565 0.019552 0.295732 0.033078 0.353466 1Cu 2dxz 0.037733 -0.221922 0.016969 -0.479954 0.206163 -0.097547 1Cu 2dyz -0.192767 -0.008238 0.213714 -0.178041 -0.023342 0.803521 1Cu 2dx2y2 -0.046895 -0.067844 0.182936 -0.225905 -0.210372 0.091985 1Cu 2dxy 0.200959 -0.039608 -0.464889 -0.037444 0.129773 0.315869 1Cu 3dz2 0.126551 -0.101335 -0.026691 -0.300039 0.010243 -0.519926 1Cu 3dxz -0.027902 0.167406 0.012589 0.494182 -0.156079 0.119848 1Cu 3dyz 0.248409 -0.018076 -0.238467 0.164211 0.043905 -1.214834 1Cu 3dx2y2 0.031271 0.039123 -0.211236 0.218236 0.134350 -0.148657 1Cu 3dxy -0.109759 0.037704 0.455758 0.028939 -0.168440 -0.479458 1Cu 4pz 0.032307 0.212878 -0.098279 0.405198 0.087127 -0.004294 1Cu 4px 0.075421 0.040329 -0.176087 0.087511 -0.323801 -0.008369 1Cu 4py -0.313753 0.072167 0.341253 0.010901 -0.273024 0.000980 1Cu 4dz2 -0.246743 0.244328 -0.092766 0.292493 -0.248007 -0.051718 1Cu 4dxz 0.173147 -0.244433 -0.147416 -0.256834 -0.250892 -0.049486 1Cu 4dyz -0.474762 0.281602 0.092676 0.652242 -0.157195 -0.223457 1Cu 4dx2y2 -0.093293 -0.065741 0.406537 0.095012 0.426416 -0.022519 1Cu 4dxy 0.068323 0.250895 0.087119 0.303645 0.123894 -0.078107 1Cu 1f0 0.009686 -0.001742 -0.006395 0.005261 0.002666 -0.003667 1Cu 1f+1 -0.002005 -0.003333 0.002472 0.007658 -0.001591 0.005382 1Cu 1f-1 0.009208 -0.009118 -0.001889 -0.007348 0.003237 -0.006017 1Cu 1f+2 0.002426 0.006898 -0.006693 0.002240 0.002384 -0.003677 1Cu 1f-2 0.002124 0.004713 0.000646 -0.000366 0.000989 0.011090 1Cu 1f+3 -0.007453 -0.005350 0.000593 -0.000750 -0.000153 -0.001623 1Cu 1f-3 0.005763 -0.000484 0.007263 -0.000982 -0.003536 -0.007129 2C 1s -0.005847 0.008131 -0.009899 -0.004956 -0.009289 0.005326 2C 2s -0.018440 0.024558 -0.029037 -0.014195 -0.027825 0.016821 2C 3s 0.202934 -0.227805 0.289835 0.137094 0.339127 -0.288194 2C 4s -0.377972 0.255877 -0.447067 -0.195153 -0.801881 0.999599 2C 5s 0.103888 -0.261379 -0.446457 -0.698547 -0.103326 0.957607 2C 1pz 0.113267 -0.128580 0.164595 0.082741 0.159622 -0.098739 2C 1px 0.021901 -0.024995 0.019366 0.001107 0.038031 -0.022299 2C 1py 0.076204 -0.094424 0.109822 0.045153 0.110695 -0.066040 2C 2pz -0.715619 0.668252 -0.594232 -0.013759 -1.235719 1.480749 2C 2px -0.110957 0.000036 -0.964272 -1.174700 0.139914 0.268908 2C 2py -0.083575 0.175715 -0.289985 -0.266268 -0.180056 0.382116 2C 3pz 0.054672 -0.127292 -0.141357 -0.217415 0.013368 0.072615 2C 3px 0.003396 -0.037629 0.128852 0.209851 -0.075535 0.004193 2C 3py -0.017371 0.055061 -0.106847 -0.102091 -0.115660 0.200489 2C 1dz2 0.061007 -0.043852 0.122389 0.051382 0.068429 0.006564 2C 1dxz 0.077617 -0.052906 0.068624 0.046630 0.091989 -0.041024 2C 1dyz -0.022364 -0.023013 -0.066314 -0.092510 0.000731 0.164543 2C 1dx2y2 -0.007228 0.002873 -0.100255 -0.128991 0.032501 -0.031253 2C 1dxy -0.039155 0.033568 0.075299 0.193043 -0.100470 0.089972 2C 2dz2 -0.203283 0.170796 -0.250163 -0.104786 -0.249527 0.207593 2C 2dxz -0.050346 0.043625 0.056198 0.049995 -0.071799 -0.011950 2C 2dyz -0.338634 0.371896 -0.606718 -0.373343 -0.472911 0.610047 2C 2dx2y2 0.020445 -0.085520 -0.169138 -0.235436 0.110981 -0.071444 2C 2dxy -0.182765 0.205119 0.152303 0.333393 -0.422135 0.299205 2C 1f0 0.080299 -0.126775 0.014488 -0.107995 0.182911 -0.114426 2C 1f+1 0.012143 -0.039758 0.100632 0.094258 0.003380 0.086361 2C 1f-1 -0.150525 0.178539 -0.029604 0.055920 -0.222529 0.086278 2C 1f+2 0.096086 -0.102348 0.217068 0.148788 0.090558 -0.160659 2C 1f-2 0.066625 -0.084652 -0.090572 -0.079937 0.135161 -0.102644 2C 1f+3 -0.059602 0.063321 -0.303756 -0.226817 -0.012880 0.091139 2C 1f-3 0.053862 -0.074140 0.004313 -0.036308 0.089999 -0.000902 3C 1s 0.006888 0.011361 -0.004331 0.001226 -0.010773 -0.005424 3C 2s 0.021212 0.033811 -0.013137 0.003318 -0.031990 -0.016982 3C 3s -0.198249 -0.341052 0.148750 -0.019969 0.375726 0.283497 3C 4s 0.204825 0.597855 -0.242185 -0.039587 -0.853399 -0.970499 3C 5s -0.580264 0.603205 -0.143229 0.554398 -0.354122 -0.988188 3C 1pz -0.074219 -0.118134 0.041223 -0.001564 0.113411 0.059881 3C 1px -0.047500 -0.071863 0.044504 -0.015948 0.065236 0.034769 3C 1py 0.112576 0.190158 -0.077777 0.012260 -0.183635 -0.100703 3C 2pz 0.223105 0.041343 -0.382887 0.236455 -0.101952 -0.296388 3C 2px 0.046559 0.382452 0.951437 -0.873145 -0.586822 -0.430989 3C 2py -0.573086 -1.061626 0.605351 -0.172859 1.168664 1.438403 3C 3pz 0.005146 0.126550 0.023706 0.051934 -0.165841 -0.187526 3C 3px -0.006099 0.026996 -0.232640 0.232448 0.002233 -0.083351 3C 3py 0.198666 -0.113409 0.007162 -0.066084 0.066305 0.074757 3C 1dz2 -0.008218 0.066310 0.134693 -0.100710 -0.080210 -0.010624 3C 1dxz 0.001800 -0.058217 -0.154543 0.109784 0.080003 -0.004213 3C 1dyz 0.009541 -0.054403 0.010577 -0.014884 0.054367 0.173335 3C 1dx2y2 0.063734 0.155466 -0.134667 0.054540 -0.106446 -0.022065 3C 1dxy 0.013449 -0.002369 -0.061066 0.064136 0.008151 0.070610 3C 2dz2 -0.095864 -0.141651 0.370143 -0.302773 0.087751 0.081153 3C 2dxz 0.103261 -0.037429 -0.347124 0.335362 0.061686 -0.023696 3C 2dyz -0.349152 -0.573281 0.206554 0.025831 0.617761 0.631360 3C 2dx2y2 -0.116966 -0.226565 -0.097475 0.195237 0.229255 0.128283 3C 2dxy -0.159382 -0.266926 0.055164 0.000879 0.294222 0.276001 3C 1f0 -0.108095 -0.213228 -0.109209 0.185814 0.203985 0.067342 3C 1f+1 -0.082732 -0.083904 0.130517 -0.110255 0.057825 0.014787 3C 1f-1 -0.143336 -0.180616 0.175659 -0.134841 0.164487 0.163986 3C 1f+2 -0.035163 0.006287 0.085972 -0.090484 -0.000505 -0.044718 3C 1f-2 -0.108525 -0.223590 -0.032864 0.116411 0.203157 0.181311 3C 1f+3 0.019963 -0.033452 -0.183484 0.178732 0.061404 0.007083 3C 1f-3 0.039185 0.060090 0.029101 -0.052669 -0.053180 0.070277 4C 1s -0.002481 0.003153 -0.006259 -0.004442 -0.006141 0.010700 4C 2s -0.005942 0.008382 -0.017742 -0.012035 -0.015379 0.015667 4C 3s 0.385360 -0.399372 0.534058 0.302082 0.435408 0.065100 4C 4s -1.403596 1.244339 -1.711243 -1.009727 -1.227275 -1.140719 4C 5s 0.050567 0.233283 -0.435936 -1.025088 -0.112758 1.077134 4C 1pz -0.039692 0.040249 -0.018259 0.005855 0.000535 -0.041381 4C 1px -0.004239 -0.006550 -0.041655 -0.057407 0.025276 -0.014000 4C 1py -0.016245 0.039109 -0.023615 -0.013967 0.018850 -0.028843 4C 2pz -1.053023 1.099333 -0.995465 -0.185668 -1.660740 1.294784 4C 2px -0.145006 0.058483 -1.070617 -1.301849 0.225256 -0.010730 4C 2py -0.693363 0.516743 -0.951938 -0.614787 -0.852959 0.667593 4C 3pz 0.475487 -0.391673 -0.300725 -0.895577 0.179478 0.787291 4C 3px 0.022719 0.078492 -0.065666 -0.178632 0.017014 0.125198 4C 3py 0.246945 -0.464881 -0.156256 -0.597168 0.165247 0.513225 4C 1dz2 0.137179 -0.145878 0.202476 0.105300 0.116385 -0.096316 4C 1dxz 0.127905 -0.154542 0.073515 -0.010621 0.167057 -0.021536 4C 1dyz 0.058983 -0.063920 0.059856 0.043934 0.050183 -0.142586 4C 1dx2y2 -0.102403 0.119147 -0.146416 -0.060323 -0.106979 -0.051791 4C 1dxy -0.024758 0.024234 -0.070533 -0.027592 -0.018091 -0.070745 4C 2dz2 0.060404 0.018512 0.100687 0.239128 0.080476 -0.216461 4C 2dxz 0.147599 -0.121302 0.012848 -0.312504 0.264324 -0.276660 4C 2dyz -0.051660 0.113714 -0.020473 -0.090806 0.002968 -0.180016 4C 2dx2y2 -0.312076 0.237000 -0.155602 -0.190968 -0.313401 0.240757 4C 2dxy -0.127961 0.078931 -0.465958 -0.375217 0.043001 -0.009136 4C 1f0 0.129220 -0.120915 -0.143253 -0.078588 0.209652 0.007882 4C 1f+1 0.199349 -0.188803 0.490219 0.241065 0.179594 -0.083057 4C 1f-1 -0.015437 0.000651 0.068399 0.014894 -0.030695 0.141497 4C 1f+2 -0.245900 0.311185 -0.108837 0.034500 -0.389786 0.113773 4C 1f-2 -0.064680 0.076826 0.017699 0.080603 -0.095804 0.065226 4C 1f+3 -0.040616 0.036119 0.042790 0.201578 -0.097216 0.045464 4C 1f-3 0.208809 -0.217106 0.323086 0.245026 0.240030 -0.109154 5C 1s 0.002847 0.004196 -0.005007 0.003075 -0.006852 -0.010534 5C 2s 0.006641 0.012942 -0.012842 0.008026 -0.017746 -0.015485 5C 3s -0.317651 -0.741750 0.216522 -0.091865 0.549206 -0.043044 5C 4s 0.854904 2.875209 -0.498108 0.261319 -1.688904 1.034526 5C 5s -0.186555 0.867055 0.108787 0.978518 -0.432731 -1.055707 5C 1pz 0.041452 0.008822 -0.022292 0.015466 0.020965 0.024483 5C 1px 0.012850 0.024627 0.048812 -0.037104 -0.017237 0.013757 5C 1py -0.041439 -0.038308 0.036477 -0.016755 -0.010058 -0.041453 5C 2pz 0.456905 1.007756 -0.667424 0.314368 -0.863634 -0.588867 5C 2px 0.150530 0.787854 0.908716 -0.962546 -0.979237 -0.611033 5C 2py -0.926225 -1.726171 0.702757 -0.177609 1.619107 1.180405 5C 3pz -0.708809 0.371524 0.036003 0.502886 -0.034412 -0.463460 5C 3px -0.442705 0.109186 0.010459 0.322443 -0.003779 -0.312804 5C 3py 0.806196 -0.486207 -0.077218 -0.866527 0.150586 0.780268 5C 1dz2 -0.008331 -0.031183 -0.012636 0.030165 0.021999 -0.098054 5C 1dxz -0.081444 -0.121776 0.054728 -0.009245 0.088758 -0.007671 5C 1dyz 0.023538 0.026387 -0.001472 0.005474 -0.025056 -0.145586 5C 1dx2y2 0.188116 0.319484 -0.058773 -0.044987 -0.245116 -0.060336 5C 1dxy 0.090871 0.105323 -0.118174 0.085581 -0.063582 -0.054501 5C 2dz2 -0.120376 -0.332534 -0.061673 0.141010 0.214417 0.078584 5C 2dxz -0.135011 -0.285700 0.219169 -0.306952 0.196717 0.146752 5C 2dyz -0.144002 -0.249764 0.208680 -0.172834 0.043755 -0.109160 5C 2dx2y2 0.059387 0.361098 0.181302 -0.150981 -0.368232 -0.368130 5C 2dxy 0.081601 0.088163 -0.363764 0.064295 -0.016710 -0.178059 5C 1f0 -0.113473 -0.188447 0.178454 -0.022546 0.129508 0.145467 5C 1f+1 -0.147512 -0.317235 -0.027413 0.001795 0.307402 0.120417 5C 1f-1 0.076003 0.070160 -0.063989 -0.008349 -0.063910 -0.063513 5C 1f+2 -0.016271 -0.093678 -0.186354 0.159286 0.105867 0.109441 5C 1f-2 0.189911 0.323836 -0.121602 0.076056 -0.268814 -0.038001 5C 1f+3 -0.159001 -0.391974 -0.116092 0.319721 0.326763 0.060560 5C 1f-3 0.189270 0.313942 -0.259777 0.215955 -0.255727 -0.065587 6C 1s -0.003722 -0.005078 -0.004453 0.003172 -0.006826 -0.010506 6C 2s -0.012851 -0.014247 -0.011250 0.008361 -0.017628 -0.015426 6C 3s 0.747676 0.682823 0.145045 -0.122725 0.531287 -0.043542 6C 4s -2.735758 -2.497067 -0.155387 0.401144 -1.621522 1.034275 6C 5s -1.126773 -0.454038 0.193707 0.999377 -0.421555 -1.059733 6C 1pz 0.027486 0.018637 0.029574 -0.014245 -0.022027 -0.024450 6C 1px 0.023712 0.011065 -0.049149 0.037076 0.016002 -0.013844 6C 1py -0.028643 -0.049997 -0.033123 0.017969 0.010324 0.041588 6C 2pz 0.925321 1.039501 0.531399 -0.362149 0.843629 0.597194 6C 2px 0.745103 0.449718 -0.990545 0.940084 0.970905 0.585046 6C 2py -1.822817 -1.675234 -0.559032 0.247744 -1.573262 -1.184677 6C 3pz 0.095069 0.113383 -0.225252 -0.547804 0.042862 0.461215 6C 3px 0.059386 -0.039415 -0.076854 -0.340738 0.023565 0.311551 6C 3py -0.493230 -0.082290 0.223094 0.910274 -0.149474 -0.778156 6C 1dz2 0.043729 0.020701 -0.012972 0.028951 0.020330 -0.099108 6C 1dxz 0.132685 0.122986 0.047762 -0.013899 0.085122 -0.006348 6C 1dyz -0.003204 -0.029441 0.003240 0.006332 -0.024279 -0.143888 6C 1dx2y2 -0.334215 -0.300274 -0.036666 -0.034572 -0.236352 -0.058137 6C 1dxy -0.108854 -0.129726 -0.111838 0.089709 -0.062670 -0.056304 6C 2dz2 0.312574 0.278533 -0.098868 0.126722 0.208122 0.076937 6C 2dxz 0.251902 0.285898 0.184735 -0.322277 0.189233 0.150275 6C 2dyz 0.259626 0.263793 0.193187 -0.185427 0.034442 -0.107704 6C 2dx2y2 -0.299400 -0.260301 0.238358 -0.131676 -0.363858 -0.365313 6C 2dxy -0.086017 -0.178641 -0.344545 0.071491 -0.013255 -0.184119 6C 1f0 -0.188624 -0.217889 -0.158358 0.031531 -0.125956 -0.146277 6C 1f+1 -0.328121 -0.261802 0.051455 0.009256 -0.298566 -0.119086 6C 1f-1 0.113821 0.083630 0.071122 0.007008 0.062788 0.063121 6C 1f+2 -0.085171 -0.033425 0.195168 -0.155584 -0.100605 -0.108190 6C 1f-2 0.363521 0.306210 0.103434 -0.088320 0.257260 0.038763 6C 1f+3 -0.413146 -0.319281 0.150538 -0.306333 -0.314935 -0.059053 6C 1f-3 0.322719 0.335087 0.236623 -0.232080 0.250707 0.065694 7C 1s 0.005227 -0.005413 -0.003837 -0.004397 -0.005948 0.010615 7C 2s 0.017098 -0.015524 -0.010560 -0.011680 -0.015032 0.015485 7C 3s -0.894478 0.627063 0.125139 0.217275 0.479310 0.060409 7C 4s 3.451261 -2.054280 -0.223882 -0.665975 -1.432478 -1.112216 7C 5s 1.259335 -0.673554 -0.079222 -0.976529 -0.136133 1.074353 7C 1pz -0.038379 0.041015 -0.005582 -0.007769 -0.001458 0.041986 7C 1px -0.009575 0.010697 0.039064 0.058108 -0.025081 0.013673 7C 1py -0.011421 0.043252 0.006236 0.012666 -0.019513 0.028963 7C 2pz -2.107646 1.470995 -0.044838 -0.050268 1.784025 -1.293353 7C 2px -0.558841 0.524961 0.837682 1.260822 -0.188833 -0.025120 7C 2py -1.456964 0.907993 0.309542 0.477449 0.934884 -0.679291 7C 3pz -0.856301 0.057371 0.276131 0.879430 -0.173720 -0.787320 7C 3px -0.231824 0.161329 0.005607 0.163229 0.002357 -0.135882 7C 3py -0.670055 -0.162131 0.190260 0.602519 -0.153063 -0.517744 7C 1dz2 -0.245015 0.213192 0.071731 0.079396 0.122830 -0.095384 7C 1dxz -0.239231 0.184608 -0.046737 -0.035930 0.183584 -0.023514 7C 1dyz -0.073362 0.080522 0.015477 0.039288 0.051503 -0.141793 7C 1dx2y2 0.215647 -0.174832 -0.036001 -0.037793 -0.119308 -0.050683 7C 1dxy 0.069247 -0.050462 -0.036968 -0.019547 -0.020718 -0.071758 7C 2dz2 -0.148002 0.045104 0.052190 0.228112 0.105472 -0.228560 7C 2dxz -0.238897 0.092674 -0.113059 -0.352127 0.269646 -0.262690 7C 2dyz 0.130710 -0.134378 0.050957 -0.081417 -0.000733 -0.179695 7C 2dx2y2 0.560293 -0.311512 0.104157 -0.125762 -0.352100 0.246847 7C 2dxy 0.381063 -0.281661 -0.310567 -0.342875 0.010566 0.006650 7C 1f0 0.182363 -0.078209 0.222295 0.094579 -0.231880 -0.003293 7C 1f+1 0.481269 -0.371222 -0.254430 -0.188226 -0.196403 0.081232 7C 1f-1 0.024510 -0.031130 -0.065663 -0.015920 0.028004 -0.138404 7C 1f+2 -0.467309 0.352791 -0.132265 -0.088603 0.420311 -0.114872 7C 1f-2 -0.108999 0.074195 -0.065748 -0.092330 0.115337 -0.072323 7C 1f+3 -0.065412 0.014117 -0.063996 -0.207286 0.108970 -0.046540 7C 1f-3 0.460207 -0.350585 -0.099963 -0.198307 -0.264901 0.113722 8C 1s -0.013183 -0.010919 -0.003788 0.001572 -0.010448 -0.005402 8C 2s -0.038754 -0.032863 -0.011440 0.004318 -0.031062 -0.016932 8C 3s 0.375088 0.335506 0.122324 -0.030312 0.368589 0.283455 8C 4s -0.592756 -0.563598 -0.152869 -0.016243 -0.848465 -0.972665 8C 5s -0.336786 -0.362681 0.054432 0.617659 -0.355986 -0.980916 8C 1pz -0.133006 -0.114782 -0.035055 0.005162 -0.110296 -0.059528 8C 1px -0.079617 -0.075411 -0.039700 0.018609 -0.063537 -0.035103 8C 1py 0.204676 0.186994 0.063743 -0.018322 0.179278 0.100355 8C 2pz 0.166958 0.145181 0.412566 -0.231406 0.095702 0.296388 8C 2px 0.413620 0.098269 -0.980917 0.867647 0.576794 0.434763 8C 2py -1.015169 -1.095208 -0.489830 0.218450 -1.149168 -1.435943 8C 3pz 0.164774 0.077869 -0.029778 -0.058129 0.162638 0.188605 8C 3px 0.020345 0.067482 0.222480 -0.236088 -0.002698 0.079386 8C 3py -0.026400 -0.050116 0.050196 0.080989 -0.069382 -0.073897 8C 1dz2 -0.057405 -0.019073 0.141063 -0.097050 -0.077148 -0.009202 8C 1dxz 0.058692 0.006851 -0.162987 0.111929 0.078547 -0.005643 8C 1dyz 0.004391 0.051831 -0.011040 -0.017516 0.057194 0.173429 8C 1dx2y2 -0.134754 -0.169058 -0.109032 0.059845 -0.105337 -0.022414 8C 1dxy -0.012038 -0.014542 -0.065623 0.064717 0.005168 0.068844 8C 2dz2 0.107367 0.220077 0.337738 -0.306555 0.092998 0.085724 8C 2dxz -0.008757 -0.066047 -0.374143 0.342138 0.059914 -0.028422 8C 2dyz 0.612155 0.563213 0.160305 0.011440 0.606000 0.630778 8C 2dx2y2 0.221643 0.182439 -0.112774 0.185579 0.219773 0.126125 8C 2dxy 0.274848 0.253088 0.031506 -0.007403 0.287000 0.273026 8C 1f0 -0.233378 -0.166587 0.118971 -0.177863 -0.197149 -0.067262 8C 1f+1 -0.093646 -0.106369 -0.132002 0.117564 -0.052426 -0.013627 8C 1f-1 -0.213796 -0.207209 -0.172040 0.142080 -0.163580 -0.166335 8C 1f+2 -0.003448 -0.017986 -0.094485 0.091862 0.000413 0.045738 8C 1f-2 -0.220967 -0.188856 0.056852 -0.112364 -0.193748 -0.176468 8C 1f+3 -0.045681 0.022271 0.181683 -0.178624 -0.057666 -0.002532 8C 1f-3 0.094472 0.041174 -0.021436 0.047490 0.045047 -0.071347 9C 1s 0.013981 -0.012079 -0.002913 -0.003622 -0.009886 0.005345 9C 2s 0.041326 -0.035787 -0.008145 -0.010275 -0.029526 0.016849 9C 3s -0.433029 0.338398 0.079620 0.098185 0.356282 -0.287583 9C 4s 0.826690 -0.438973 -0.097473 -0.119486 -0.843566 0.998051 9C 5s 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0.006021 0.005024 0.006747 -0.000783 0.004869 0.005109 29O 1f-3 -0.012972 -0.012001 -0.033885 0.017042 0.010915 0.014412 30O 1s 0.003131 0.014638 -0.005600 0.002801 -0.013385 -0.008708 30O 2s 0.006593 0.044428 -0.013914 0.007214 -0.041180 -0.032920 30O 3s 0.082266 -0.163273 -0.035753 0.012436 0.183413 0.271878 30O 4s -0.664070 -0.324884 0.641891 -0.316827 0.153317 -0.235866 30O 5s 0.028944 -1.848982 0.740466 -0.632595 1.185650 0.360942 30O 1pz 0.026925 0.061730 0.031877 0.009451 -0.096460 0.000853 30O 1px -0.001235 -0.033266 0.041136 -0.038419 0.032321 0.017420 30O 1py -0.036320 -0.083924 -0.036473 0.097668 0.108991 0.008837 30O 2pz 0.156312 0.254953 -0.383860 0.140058 -0.029220 -0.115212 30O 2px -0.368780 -0.550307 0.278633 -0.056350 0.398362 0.066943 30O 2py -0.140391 -0.167818 0.448831 -0.504844 -0.027421 0.095211 30O 3pz 0.295576 0.374741 -0.152096 0.103477 -0.298026 -0.296820 30O 3px 0.088394 -0.750537 0.232527 -0.456539 0.366776 0.081533 30O 3py -0.222951 -0.477861 0.087049 -0.198798 0.369300 0.389828 30O 1dz2 0.002811 -0.001053 -0.001670 -0.009011 0.005460 0.002364 30O 1dxz -0.007905 -0.036662 -0.002791 -0.008919 0.030576 0.015381 30O 1dyz -0.011009 -0.003263 0.013613 0.001786 0.015525 0.011458 30O 1dx2y2 0.008791 0.005562 0.001586 -0.022798 -0.001394 -0.006094 30O 1dxy 0.025447 0.032815 -0.010888 -0.005803 -0.028234 -0.019702 30O 2dz2 0.019840 0.072006 0.021434 0.021398 -0.059018 0.006831 30O 2dxz 0.153434 0.203650 -0.165760 -0.011687 -0.114838 -0.044072 30O 2dyz 0.025635 0.062561 -0.146399 0.136034 0.006118 0.152787 30O 2dx2y2 -0.087187 -0.191586 -0.069903 0.109320 0.161808 0.128058 30O 2dxy -0.110129 -0.182878 0.183907 -0.193538 0.110689 0.021957 30O 1f0 -0.012528 -0.036053 0.013202 -0.019368 0.030279 -0.004534 30O 1f+1 0.001858 0.016740 -0.004070 -0.004234 -0.005941 -0.003766 30O 1f-1 0.006411 -0.022561 -0.017552 0.003894 0.019953 -0.004851 30O 1f+2 -0.006082 -0.008602 -0.008687 0.035904 0.008660 -0.012919 30O 1f-2 0.014718 0.027780 -0.018177 0.000342 -0.024249 -0.015448 30O 1f+3 0.023343 0.021667 -0.022288 0.008429 -0.017455 -0.015110 30O 1f-3 0.005338 0.009418 -0.004190 -0.009198 -0.007804 -0.023134 31O 1s -0.013077 -0.013348 -0.003333 0.003524 -0.013171 -0.008643 31O 2s -0.037547 -0.039464 -0.006340 0.009467 -0.040647 -0.032580 31O 3s 0.079116 0.109473 -0.086650 0.002011 0.185181 0.266883 31O 4s 0.561837 0.510960 0.707452 -0.322378 0.128505 -0.218222 31O 5s 1.514112 1.594878 0.383657 -0.742704 1.161866 0.360848 31O 1pz 0.076899 0.039332 -0.032092 -0.010545 0.094878 -0.002081 31O 1px -0.031674 -0.034412 -0.034168 0.040489 -0.032449 -0.017043 31O 1py -0.106009 -0.063576 0.039228 -0.096287 -0.107282 -0.006875 31O 2pz 0.209569 0.334614 0.342551 -0.156527 0.023652 0.120614 31O 2px -0.603084 -0.560904 -0.248195 0.076984 -0.379055 -0.071859 31O 2py -0.124304 -0.259814 -0.424726 0.520006 0.030515 -0.103494 31O 3pz 0.512587 0.358156 0.152678 -0.109969 0.274851 0.303005 31O 3px -0.588356 -0.600537 -0.076484 0.503383 -0.357152 -0.084318 31O 3py -0.401252 -0.434396 -0.019351 0.218627 -0.355418 -0.396965 31O 1dz2 -0.003334 -0.000197 -0.003025 -0.009462 0.005741 0.002545 31O 1dxz 0.022687 0.030607 -0.009720 -0.011141 0.030311 0.015467 31O 1dyz 0.015637 0.006598 0.016506 0.002231 0.014983 0.011913 31O 1dx2y2 -0.011401 -0.006208 0.000497 -0.023118 -0.000529 -0.005953 31O 1dxy -0.040231 -0.032863 -0.010740 -0.005038 -0.027188 -0.019598 31O 2dz2 -0.068809 -0.051804 0.028093 0.024267 -0.056740 0.006381 31O 2dxz -0.244019 -0.228118 -0.156406 -0.004740 -0.106670 -0.045915 31O 2dyz -0.065057 -0.084454 -0.137866 0.140764 0.005601 0.151517 31O 2dx2y2 0.186171 0.151886 -0.087681 0.103293 0.154380 0.127903 31O 2dxy 0.169490 0.203739 0.163733 -0.203314 0.107026 0.025292 31O 1f0 -0.033098 -0.032781 -0.008939 0.021036 -0.030213 0.004812 31O 1f+1 0.010165 0.015906 0.000076 0.003121 0.005934 0.003905 31O 1f-1 -0.009776 -0.012776 0.023920 -0.002351 -0.019638 0.005167 31O 1f+2 -0.020286 -0.006065 0.006792 -0.035957 -0.008116 0.013088 31O 1f-2 0.038164 0.027017 0.017206 -0.001297 0.023006 0.015309 31O 1f+3 0.031411 0.025824 0.023691 -0.008856 0.016991 0.015052 31O 1f-3 0.006334 0.011079 0.002600 0.008790 0.007960 0.022715 32O 1s 0.001284 -0.000082 -0.000535 -0.000031 -0.001517 0.000298 32O 2s 0.004466 -0.000498 -0.001338 -0.000365 -0.004962 0.001030 32O 3s -0.040756 0.007929 -0.004725 0.008117 0.033839 -0.009240 32O 4s 0.077735 -0.027376 0.029310 -0.019927 0.019155 0.016602 32O 5s -0.011486 0.024594 0.067679 -0.054613 -0.412009 -0.012259 32O 1pz 0.043565 -0.034795 -0.000969 -0.097130 0.001642 -0.082959 32O 1px 0.005677 -0.016714 -0.003868 -0.035247 0.058204 -0.032810 32O 1py 0.003801 0.003695 -0.022226 0.008436 0.028292 0.001688 32O 2pz -0.184161 0.158161 0.027395 0.439200 -0.046053 0.392068 32O 2px -0.056863 0.065265 -0.020380 0.165052 -0.144933 0.148024 32O 2py 0.010834 -0.014443 0.066219 -0.031659 -0.063000 -0.008015 32O 3pz -0.009104 0.059422 0.033508 0.115650 0.027999 0.003247 32O 3px 0.022039 0.033606 -0.030575 0.033212 -0.096678 -0.003298 32O 3py 0.019930 0.031108 0.095933 0.006603 0.049855 -0.001321 32O 1dz2 0.000495 -0.007143 0.000811 -0.016160 0.002839 0.001520 32O 1dxz -0.005496 0.008984 0.000104 0.020944 -0.002458 0.005908 32O 1dyz 0.000419 0.006214 -0.007325 0.008464 0.002244 0.015183 32O 1dx2y2 0.006327 0.005651 -0.003750 0.010199 -0.000694 0.004954 32O 1dxy -0.010077 0.003587 0.019997 0.000703 -0.009673 0.007307 32O 2dz2 -0.033818 0.025647 0.022191 0.062443 -0.006739 0.089637 32O 2dxz 0.044581 -0.037648 0.011329 -0.082935 0.026812 -0.098549 32O 2dyz -0.074485 0.079371 0.001247 0.195912 -0.027115 0.174356 32O 2dx2y2 0.032645 -0.009681 -0.019283 -0.028092 -0.008814 -0.035007 32O 2dxy -0.039773 0.035449 0.019835 0.075828 -0.037561 0.069534 32O 1f0 -0.000160 -0.002768 0.007489 -0.006181 0.002964 -0.006592 32O 1f+1 0.007236 0.000019 -0.007660 0.000400 0.000844 -0.022619 32O 1f-1 0.013822 -0.007698 -0.008448 -0.018222 0.002721 -0.026203 32O 1f+2 0.006312 -0.006514 -0.007359 -0.009950 -0.002947 0.009345 32O 1f-2 -0.021502 0.012580 0.013707 0.027029 -0.013196 0.033307 32O 1f+3 0.010247 0.002364 -0.006084 0.001319 -0.006100 -0.003026 32O 1f-3 -0.011281 -0.004214 0.031989 -0.017557 -0.010111 -0.014190 33O 1s 0.019729 -0.011614 -0.002794 -0.004972 -0.012492 0.007979 33O 2s 0.059690 -0.034015 -0.011574 -0.020264 -0.035009 0.029564 33O 3s -0.237974 0.095975 0.145450 0.237503 0.063507 -0.221947 33O 4s -0.271320 0.361134 -0.507766 -0.786171 0.645532 0.061051 33O 5s -2.378943 1.049796 0.181256 0.387043 1.089195 -0.502481 33O 1pz -0.113179 0.107141 0.108558 0.095353 0.042012 0.012690 33O 1px 0.067001 -0.044976 0.000291 -0.022387 -0.063916 0.013179 33O 1py -0.034604 0.042264 0.001014 0.064066 0.032192 0.011713 33O 2pz -0.336089 0.136338 -0.469446 -0.444050 0.429465 -0.247439 33O 2px 0.641746 -0.453828 0.070665 0.193606 -0.475237 0.161467 33O 2py -0.000325 -0.077502 -0.058217 -0.206022 -0.022509 -0.083982 33O 3pz -0.530461 0.283747 -0.056186 0.189692 0.357306 -0.453357 33O 3px 0.908965 -0.422316 -0.033821 -0.149749 -0.383775 0.245307 33O 3py 0.087769 0.190878 0.084367 -0.093248 0.091215 -0.199521 33O 1dz2 0.013257 -0.001330 0.023270 -0.002403 -0.021675 0.001786 33O 1dxz -0.050368 0.048620 0.012233 0.004636 0.035099 -0.022585 33O 1dyz -0.007839 0.003405 -0.000538 0.009429 -0.008132 -0.000509 33O 1dx2y2 0.025133 -0.007987 0.005887 -0.019733 -0.016701 0.013966 33O 1dxy -0.023893 0.008976 -0.008585 0.009753 0.011393 -0.002240 33O 2dz2 0.036567 -0.057305 -0.134874 -0.129350 0.042098 0.099521 33O 2dxz 0.309535 -0.182812 0.164936 0.137476 -0.281986 0.034684 33O 2dyz -0.011358 -0.006330 -0.024670 -0.069765 -0.009743 0.131973 33O 2dx2y2 -0.240982 0.202942 0.072906 -0.013502 0.130173 -0.072541 33O 2dxy 0.017380 -0.030346 0.003853 0.126831 -0.037492 0.005914 33O 1f0 0.012947 -0.003671 -0.005409 -0.011969 -0.004316 0.013029 33O 1f+1 -0.000884 0.009462 -0.014959 -0.010719 0.009953 -0.012079 33O 1f-1 -0.058159 0.047220 0.015756 0.011214 0.031745 0.005609 33O 1f+2 -0.028065 0.029983 0.006729 -0.017721 0.025718 -0.028339 33O 1f-2 0.003804 0.001807 0.000502 -0.008609 -0.002035 -0.004706 33O 1f+3 -0.033268 0.011987 -0.025167 0.012865 0.027665 -0.003257 33O 1f-3 -0.028895 0.019534 0.011688 0.005542 0.009000 -0.006192 34O 1s -0.014384 -0.014573 -0.003209 0.000765 -0.012715 -0.008324 34O 2s -0.041255 -0.044319 -0.013642 0.006404 -0.036167 -0.030899 34O 3s 0.090768 0.175065 0.174829 -0.135099 0.080582 0.236909 34O 4s 0.584857 0.222959 -0.641112 0.560540 0.588999 -0.111923 34O 5s 1.486322 1.633558 -0.031138 -0.129432 1.170730 0.512354 34O 1pz 0.021128 0.031734 0.058889 0.014136 -0.002718 -0.009912 34O 1px 0.103088 0.080470 0.070522 -0.029851 0.078396 0.007442 34O 1py -0.054258 -0.054314 -0.092668 0.091244 -0.041668 0.014596 34O 2pz -0.107772 -0.111051 -0.179353 -0.024836 -0.049404 0.043831 34O 2px 0.674921 0.563752 -0.396477 0.328098 0.598923 0.245949 34O 2py -0.036952 0.014288 0.370818 -0.376285 -0.022369 -0.134187 34O 3pz 0.035209 -0.109778 0.019911 -0.044712 0.055580 0.111056 34O 3px 0.840673 0.586973 -0.155252 -0.216140 0.606777 0.434712 34O 3py -0.047918 -0.087562 -0.103373 -0.000997 -0.132346 -0.302295 34O 1dz2 0.012243 0.029082 0.011497 0.019368 0.013205 0.015248 34O 1dxz -0.003256 -0.002872 0.005124 -0.005830 -0.002725 0.001913 34O 1dyz -0.012618 -0.021198 -0.008206 -0.001073 0.003059 -0.003893 34O 1dx2y2 -0.044999 -0.035985 -0.011843 0.018374 -0.035175 -0.021514 34O 1dxy 0.031529 0.016482 -0.008222 0.008045 0.027190 0.006750 34O 2dz2 -0.197767 -0.123720 0.090570 -0.030841 -0.155491 0.013204 34O 2dxz -0.032765 -0.072505 -0.096882 0.009277 -0.016040 -0.075662 34O 2dyz 0.017643 0.010368 -0.014784 0.011261 0.045180 0.103244 34O 2dx2y2 0.309972 0.260891 -0.069485 0.075347 0.250492 0.083950 34O 2dxy -0.056219 -0.028596 0.181277 -0.261108 -0.037407 0.094133 34O 1f0 -0.008941 0.000481 -0.006174 0.003444 -0.004290 0.010967 34O 1f+1 -0.027417 -0.024807 0.001397 -0.020552 -0.019527 -0.005754 34O 1f-1 0.026900 -0.000476 -0.014422 -0.010874 0.025123 0.008528 34O 1f+2 -0.040793 -0.030289 -0.001395 0.009023 -0.028266 -0.008544 34O 1f-2 -0.043340 -0.041390 -0.015006 0.009906 -0.029152 0.002859 34O 1f+3 -0.018447 -0.015340 0.002227 0.003973 -0.018330 -0.026068 34O 1f-3 -0.010849 -0.004615 0.010254 -0.023208 -0.002705 -0.013103 35O 1s 0.019169 -0.010781 -0.005280 -0.004120 -0.011229 0.008898 35O 2s 0.057342 -0.030439 -0.014409 -0.009673 -0.034428 0.033794 35O 3s -0.201721 0.038237 0.028147 -0.055046 0.149112 -0.286096 35O 4s -0.455568 0.628865 0.237825 0.649140 0.157899 0.286975 35O 5s -2.520022 1.062841 0.701553 0.911032 0.850685 -0.309046 35O 1pz -0.046752 0.043287 -0.071148 -0.062167 0.103106 0.000981 35O 1px -0.091797 0.075487 -0.005107 0.016319 0.089825 -0.022132 35O 1py -0.068479 0.062826 0.029401 -0.055750 0.069066 -0.002146 35O 2pz 0.093648 -0.079689 0.293007 0.269944 -0.333718 -0.044147 35O 2px -0.778514 0.571060 0.325939 0.458967 0.249255 -0.080523 35O 2py -0.277882 0.161375 0.078214 0.389590 -0.001836 -0.084764 35O 3pz 0.030642 0.069985 -0.109259 -0.113356 0.151660 -0.299892 35O 3px -1.151527 0.597438 0.194582 0.561989 0.340468 -0.284842 35O 3py -0.346277 0.405862 -0.058399 0.242069 0.286507 -0.282624 35O 1dz2 -0.024070 0.032086 -0.016543 0.011550 0.029753 -0.013828 35O 1dxz 0.014977 -0.011926 -0.015546 -0.004929 -0.003487 0.004922 35O 1dyz -0.014742 0.001977 0.000828 -0.013836 -0.003975 -0.000411 35O 1dx2y2 0.028172 -0.019251 -0.006723 0.002782 -0.018935 0.014790 35O 1dxy 0.037245 -0.020005 -0.014480 0.003014 -0.023558 0.019465 35O 2dz2 0.234240 -0.161755 -0.091650 -0.101544 -0.080868 0.052116 35O 2dxz 0.046290 -0.026606 0.188878 0.133808 -0.150147 0.101123 35O 2dyz 0.026080 -0.039809 0.098733 0.017750 -0.104162 0.148707 35O 2dx2y2 -0.275667 0.195555 0.077121 0.070506 0.126247 -0.042510 35O 2dxy -0.238050 0.200226 0.057046 0.218472 0.073646 0.067614 35O 1f0 -0.002888 0.023921 0.009650 0.027600 0.000889 -0.013569 35O 1f+1 0.013011 -0.010601 0.010293 -0.004414 -0.017179 0.021709 35O 1f-1 -0.001528 0.005840 -0.000291 -0.007339 0.004881 0.013655 35O 1f+2 0.041402 -0.022437 -0.013831 0.003931 -0.016983 0.006889 35O 1f-2 -0.035475 0.030187 -0.018904 0.010072 0.036146 0.006772 35O 1f+3 0.019367 -0.014821 -0.003215 -0.019010 -0.006250 0.013671 35O 1f-3 0.044548 -0.032704 -0.024578 -0.016836 -0.018320 0.006097 564 565 566 567 568 569 4.34207 4.35329 4.37391 4.39572 4.44525 4.44759 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.083649 0.061765 -0.008988 0.000828 0.013119 0.003031 0Cu 2s -0.085845 0.070031 -0.015705 0.000664 0.013796 0.002836 0Cu 3s -1.293644 0.966101 -0.149670 0.012496 0.203636 0.046457 0Cu 4s 2.013777 -1.581472 0.305397 -0.017190 -0.308294 -0.067205 0Cu 5s -3.219007 3.583263 -1.271468 0.000467 0.187365 0.018566 0Cu 6s -0.155632 -0.375099 -0.041791 0.001949 0.068580 -0.009407 0Cu 1pz 0.005053 -0.000790 -0.000814 -0.000098 -0.003589 0.002189 0Cu 1px -0.017072 0.004604 0.004969 -0.000328 0.008388 0.002247 0Cu 1py -0.005241 0.002897 0.002413 0.000420 -0.000251 -0.001429 0Cu 2pz -0.021492 0.004687 0.004129 0.000386 0.015480 -0.010849 0Cu 2px 0.072508 -0.023408 -0.023171 0.001208 -0.034918 -0.010310 0Cu 2py 0.022179 -0.012870 -0.011041 -0.001801 0.001382 0.006627 0Cu 3pz 0.049742 -0.022916 -0.017269 -0.000430 -0.035785 0.033214 0Cu 3px -0.168036 0.090005 0.078527 -0.000765 0.071155 0.028369 0Cu 3py -0.050500 0.035145 0.033845 0.004244 -0.005693 -0.019065 0Cu 1dz2 0.005570 0.152216 -0.161596 -0.193824 0.001509 -0.016409 0Cu 1dxz 0.021748 0.207035 -0.236336 0.021880 -0.008608 0.008062 0Cu 1dyz -0.006883 0.044352 -0.018964 -0.451931 -0.011733 0.070323 0Cu 1dx2y2 -0.027101 -0.297699 0.347102 -0.041336 0.001525 0.046075 0Cu 1dxy 0.002642 -0.121912 0.140748 -0.172216 -0.013921 0.000172 0Cu 2dz2 0.001972 -0.299554 0.339782 0.409039 -0.008397 0.029553 0Cu 2dxz -0.025748 -0.407161 0.496545 -0.044178 0.008572 -0.015042 0Cu 2dyz 0.017460 -0.087573 0.040366 0.956532 0.023513 -0.148940 0Cu 2dx2y2 0.028375 0.585259 -0.729751 0.088455 0.008986 -0.092771 0Cu 2dxy -0.014347 0.239380 -0.298037 0.364511 0.035135 -0.006444 0Cu 3dz2 -0.078832 0.414995 -0.556696 -0.638959 0.032252 -0.017746 0Cu 3dxz -0.067467 0.557636 -0.810612 0.059815 0.034974 0.000317 0Cu 3dyz -0.043957 0.124945 -0.071601 -1.510874 -0.028160 0.205801 0Cu 3dx2y2 0.111118 -0.801256 1.192219 -0.139459 -0.067689 0.111730 0Cu 3dxy 0.075489 -0.330306 0.495974 -0.574058 -0.075603 0.054487 0Cu 4pz -0.130584 0.118543 0.076997 0.008621 0.028663 0.048925 0Cu 4px 0.517819 -0.465056 -0.367496 -0.001208 -0.027653 -0.008667 0Cu 4py 0.150104 -0.122878 -0.154669 -0.009980 0.032220 0.017999 0Cu 4dz2 -0.183336 0.287805 -0.340574 -0.247383 -0.107985 0.196626 0Cu 4dxz -0.290700 0.429258 -0.434571 -0.007877 -0.060873 -0.227716 0Cu 4dyz -0.040875 0.064137 -0.060739 -0.652828 -0.071241 0.296688 0Cu 4dx2y2 0.492757 -0.693092 0.642783 -0.068123 0.168334 0.005531 0Cu 4dxy 0.220578 -0.310878 0.233468 -0.256755 0.065211 0.165709 0Cu 1f0 -0.002032 0.001865 0.022548 0.007004 -0.000193 -0.002096 0Cu 1f+1 0.001492 -0.001561 -0.017317 -0.009089 0.000019 -0.002724 0Cu 1f-1 -0.000368 -0.000184 -0.000637 0.008442 -0.001898 -0.002833 0Cu 1f+2 0.002872 -0.002715 -0.027893 0.005002 0.001266 -0.004814 0Cu 1f-2 0.000811 -0.000835 -0.008890 -0.017935 0.001026 -0.010459 0Cu 1f+3 0.002084 -0.002981 -0.031555 -0.000104 -0.001430 0.002897 0Cu 1f-3 0.002846 -0.003019 -0.023118 0.009229 0.000842 0.000141 1Cu 1s 0.086013 0.058656 0.008254 0.000520 0.011555 0.000146 1Cu 2s 0.088524 0.066874 0.014872 0.000892 0.012294 0.000540 1Cu 3s 1.330606 0.918075 0.138199 0.008637 0.179600 0.002911 1Cu 4s -2.074423 -1.507246 -0.286539 -0.017668 -0.272153 -0.007686 1Cu 5s 3.360190 3.468780 1.227265 0.079343 0.149445 0.025351 1Cu 6s 0.136950 -0.380014 0.044070 -0.009793 0.076911 0.027862 1Cu 1pz 0.004982 0.000665 -0.000773 -0.000132 0.002422 0.002706 1Cu 1px -0.017281 -0.003871 0.004985 -0.000242 -0.007677 0.000017 1Cu 1py -0.005371 -0.002686 0.002462 0.000373 -0.000018 -0.001273 1Cu 2pz -0.021247 -0.004149 0.003957 0.000516 -0.009983 -0.013032 1Cu 2px 0.073546 0.020252 -0.023302 0.000910 0.031944 -0.000996 1Cu 2py 0.022753 0.011969 -0.011258 -0.001597 0.000035 0.005873 1Cu 3pz 0.049692 0.021581 -0.016936 -0.000599 0.019870 0.037979 1Cu 3px -0.171857 -0.082259 0.079365 -0.000765 -0.064221 0.009207 1Cu 3py -0.052053 -0.033025 0.034375 0.003684 0.001145 -0.016488 1Cu 1dz2 -0.001235 0.150426 0.160660 0.197502 0.002977 0.011610 1Cu 1dxz -0.012592 0.211084 0.233636 -0.018420 0.007682 -0.003684 1Cu 1dyz 0.003891 0.035865 0.021266 0.453092 0.016291 -0.080161 1Cu 1dx2y2 0.014066 -0.303264 -0.342723 0.037045 -0.001289 -0.045619 1Cu 1dxy -0.009181 -0.126863 -0.138914 0.170002 -0.006215 -0.007635 1Cu 2dz2 -0.010191 -0.295302 -0.338186 -0.416563 -0.013588 -0.020750 1Cu 2dxz 0.007842 -0.414772 -0.491190 0.037146 -0.023630 0.003793 1Cu 2dyz -0.011102 -0.069681 -0.045445 -0.958803 -0.036462 0.170478 1Cu 2dx2y2 -0.002866 0.595808 0.721069 -0.079914 0.015343 0.095274 1Cu 2dxy 0.027297 0.249369 0.294221 -0.360132 0.018001 0.023967 1Cu 3dz2 0.089549 0.405559 0.555608 0.651152 0.053723 0.011593 1Cu 3dxz 0.091519 0.565485 0.803031 -0.048742 0.067679 0.025065 1Cu 3dyz 0.034819 0.095616 0.081475 1.514856 0.059989 -0.238772 1Cu 3dx2y2 -0.145352 -0.812334 -1.179799 0.126806 -0.082396 -0.131534 1Cu 3dxy -0.093380 -0.344217 -0.488968 0.568285 -0.047540 -0.086354 1Cu 4pz -0.130764 -0.113834 0.077689 0.009316 -0.024898 0.043159 1Cu 4px 0.538141 0.438771 -0.371805 0.004001 -0.005538 -0.002378 1Cu 4py 0.156169 0.116535 -0.154690 -0.006659 -0.050273 0.003501 1Cu 4dz2 0.189764 0.282703 0.334874 0.251298 -0.035569 -0.217323 1Cu 4dxz 0.313048 0.426316 0.431455 0.018344 -0.129361 0.202798 1Cu 4dyz 0.022045 0.053395 0.053309 0.640519 0.069734 -0.310704 1Cu 4dx2y2 -0.526376 -0.686419 -0.635210 0.051427 0.190528 0.037941 1Cu 4dxy -0.242437 -0.311118 -0.232085 0.245416 0.076999 -0.148283 1Cu 1f0 -0.002192 -0.001833 0.022564 0.006916 0.001548 -0.001638 1Cu 1f+1 0.001735 0.001620 -0.017400 -0.009039 -0.000290 -0.002547 1Cu 1f-1 -0.000560 -0.000113 -0.000636 0.008416 0.000278 -0.002530 1Cu 1f+2 0.002914 0.002022 -0.027954 0.005197 0.000101 -0.005154 1Cu 1f-2 0.001075 0.001300 -0.008919 -0.017889 0.000786 -0.010098 1Cu 1f+3 0.002186 0.002590 -0.031613 0.000068 -0.001193 0.002919 1Cu 1f-3 0.002860 0.002313 -0.023142 0.009358 -0.002278 -0.000400 2C 1s -0.000048 -0.002387 0.001395 0.000271 -0.000256 -0.000991 2C 2s -0.000353 -0.011610 0.002958 0.000502 -0.003543 -0.002967 2C 3s 0.009546 0.434706 -0.014165 0.001971 0.099852 0.013233 2C 4s -0.016215 -1.889566 -0.009424 -0.009488 -0.383256 0.016962 2C 5s -0.114343 0.129866 0.235655 -0.003674 -0.105388 -0.311436 2C 1pz 0.001719 0.104164 -0.010697 -0.000367 0.033701 0.006976 2C 1px 0.008320 0.023158 0.008215 0.003397 0.008332 0.001300 2C 1py 0.006073 0.062668 -0.004756 0.000636 0.016214 0.008369 2C 2pz -0.213226 -1.703928 0.431733 0.184956 0.407776 0.601031 2C 2px 0.516207 -0.392191 -0.694667 -0.600694 0.296218 -0.219073 2C 2py 0.125350 -1.066027 -0.157583 -0.120050 -0.879186 -0.685753 2C 3pz -0.014074 0.076566 -0.013318 -0.008549 -0.182588 -0.186310 2C 3px -0.020683 0.047784 0.137785 0.043907 -0.070710 0.014404 2C 3py -0.015448 -0.014457 0.052278 0.005754 0.071297 0.071968 2C 1dz2 0.043873 -0.099721 0.004443 -0.016298 -0.088531 -0.091639 2C 1dxz -0.074337 -0.043577 -0.002763 0.035808 -0.127148 -0.053905 2C 1dyz 0.028769 -0.139279 -0.010234 -0.044675 0.170960 0.090598 2C 1dx2y2 0.048079 0.045238 -0.065735 -0.051893 0.024235 -0.018766 2C 1dxy -0.151811 -0.015073 0.121740 0.110586 0.113220 0.187472 2C 2dz2 0.013433 -0.404723 0.013576 0.008060 -0.369046 -0.216912 2C 2dxz -0.031428 -0.141980 -0.017092 0.017699 -0.462070 -0.250506 2C 2dyz 0.088125 -0.676889 -0.024465 -0.105682 0.355589 0.199980 2C 2dx2y2 0.154158 0.133807 -0.156095 -0.137092 0.178339 -0.004932 2C 2dxy -0.305329 -0.138632 0.325086 0.235014 0.311649 0.479783 2C 1f0 0.155062 0.001937 -0.144536 -0.106344 -0.153401 -0.212660 2C 1f+1 -0.118838 -0.034294 0.101059 0.076107 0.141621 0.212922 2C 1f-1 -0.052551 -0.141614 0.042845 0.038186 -0.152732 -0.052783 2C 1f+2 -0.067567 0.099719 0.026173 0.058844 -0.248445 -0.114296 2C 1f-2 -0.001985 0.019683 -0.050294 -0.003811 -0.158391 -0.068597 2C 1f+3 0.052363 -0.108802 -0.062675 -0.064983 -0.020829 -0.064767 2C 1f-3 0.027832 0.049481 -0.043957 -0.039598 0.224872 0.128993 3C 1s -0.000129 -0.002779 -0.000963 0.000269 -0.000270 0.001949 3C 2s -0.000007 -0.012399 -0.002141 0.000793 -0.003978 0.001449 3C 3s -0.015392 0.429322 0.010550 -0.006018 0.113819 -0.034877 3C 4s 0.045371 -1.837070 0.008195 0.010131 -0.434307 0.158085 3C 5s 0.087163 0.055063 -0.124114 -0.083133 -0.080330 0.328261 3C 1pz -0.007257 0.056416 0.001119 0.000156 0.015538 -0.004335 3C 1px 0.006272 0.037047 0.011331 -0.003400 0.012165 -0.000967 3C 1py 0.007785 -0.105323 -0.004815 0.001029 -0.035391 0.008640 3C 2pz -0.246347 -0.935591 0.360408 -0.185990 -1.053770 -1.329244 3C 2px 0.518624 -0.633978 -0.821783 0.508143 -0.173582 0.352527 3C 2py 0.067997 1.686080 0.032269 0.086757 -0.584573 -1.587941 3C 3pz 0.029739 -0.016204 -0.077376 0.004386 0.105814 0.269458 3C 3px -0.016632 -0.008154 0.130922 -0.034135 -0.011437 -0.051003 3C 3py -0.020498 -0.066660 0.027750 0.006901 0.215997 0.223022 3C 1dz2 0.097316 0.018805 -0.090239 0.070299 0.044657 0.108995 3C 1dxz -0.120061 -0.049433 0.108837 -0.083012 -0.067346 -0.146790 3C 1dyz -0.044717 0.118016 0.042968 -0.011224 -0.248795 -0.424837 3C 1dx2y2 -0.065287 0.097702 0.031007 -0.043740 0.165965 0.170373 3C 1dxy 0.053310 0.081081 0.030709 0.012422 -0.032872 -0.061709 3C 2dz2 0.218649 0.144548 -0.221370 0.148436 0.090052 0.179978 3C 2dxz -0.267878 -0.180644 0.283424 -0.177036 -0.269816 -0.502236 3C 2dyz -0.057875 0.604284 0.114213 -0.012997 -0.577219 -1.145950 3C 2dx2y2 -0.097450 0.355039 0.080648 -0.079819 0.654369 0.729227 3C 2dxy -0.024917 0.358444 0.089039 -0.043133 -0.019431 -0.186296 3C 1f0 -0.085105 0.116753 0.099845 -0.070148 0.199380 0.192758 3C 1f+1 0.079569 0.085947 -0.088692 0.051009 0.278829 0.406409 3C 1f-1 0.015325 0.081736 -0.002265 0.023314 -0.249951 -0.398800 3C 1f+2 -0.031290 0.034669 -0.027009 -0.006901 0.184734 0.238241 3C 1f-2 -0.038293 0.117764 0.059037 -0.016331 -0.228872 -0.382177 3C 1f+3 -0.175116 -0.040505 0.159168 -0.105409 -0.045345 -0.167175 3C 1f-3 -0.066438 0.052193 0.059882 -0.027058 -0.140554 -0.270444 4C 1s -0.000478 -0.002542 0.002415 0.000019 0.005149 0.001401 4C 2s -0.000804 0.005708 0.004689 0.000368 0.009908 0.000581 4C 3s -0.020676 -0.881569 0.072085 -0.019997 0.304726 0.288532 4C 4s 0.152792 4.604698 -0.497156 0.076730 -1.558599 -1.518385 4C 5s 0.065737 -0.062898 -0.039876 0.003459 0.244806 -0.145108 4C 1pz -0.034818 0.020524 -0.036239 0.019045 -0.005520 0.007539 4C 1px 0.101764 0.002537 0.084450 -0.069023 0.002166 0.011797 4C 1py 0.018640 0.009110 0.014100 -0.016912 -0.007619 -0.010336 4C 2pz -0.597167 -0.987964 0.041409 -0.150113 -0.590763 -0.039129 4C 2px 1.886276 -0.203918 -0.124049 0.465079 0.191690 -0.703698 4C 2py 0.392359 -0.586814 -0.057426 0.098486 -0.427767 -0.323794 4C 3pz -0.160424 0.518867 0.041643 -0.161405 -0.135707 -0.451851 4C 3px 0.332951 0.062719 0.385595 0.547190 0.033286 -0.276630 4C 3py 0.032288 0.374302 0.157590 0.119203 -0.169425 -0.348207 4C 1dz2 -0.097896 0.068146 -0.099427 -0.034223 -0.033494 -0.029119 4C 1dxz 0.189072 -0.006685 0.155908 0.078114 0.042724 -0.002453 4C 1dyz 0.014091 0.135621 -0.022468 0.002179 0.034029 0.016139 4C 1dx2y2 0.018296 0.043294 -0.026056 -0.007777 -0.117880 -0.062774 4C 1dxy 0.126421 0.065675 0.115991 0.072505 -0.019879 0.005982 4C 2dz2 -0.280703 0.319033 0.151322 0.014517 0.002745 0.105942 4C 2dxz 0.463075 0.026637 -0.221216 -0.069254 0.253102 -0.102741 4C 2dyz -0.044083 0.598784 0.003623 0.020894 -0.044066 -0.062005 4C 2dx2y2 0.018482 0.061677 -0.045465 0.037744 -0.369540 -0.215993 4C 2dxy 0.435843 0.216489 -0.304693 -0.098712 -0.145324 -0.376857 4C 1f0 -0.048014 -0.058095 -0.018910 0.007799 0.182934 0.143272 4C 1f+1 0.050412 -0.057742 0.059922 -0.019050 0.197587 0.075767 4C 1f-1 -0.082316 -0.168002 0.036078 0.016886 0.028202 0.066470 4C 1f+2 -0.062017 0.073962 0.050260 0.014914 -0.059016 -0.024846 4C 1f-2 0.145450 -0.072497 0.011995 -0.051114 0.029336 -0.085992 4C 1f+3 -0.010354 -0.010431 0.037296 -0.015654 -0.051429 -0.057011 4C 1f-3 -0.085448 -0.027683 0.039592 0.001026 0.080877 0.087792 5C 1s 0.000721 -0.002847 -0.001600 0.000054 0.005467 0.012458 5C 2s 0.001908 0.004802 -0.003050 0.000479 0.010130 0.021290 5C 3s -0.016480 -0.860526 -0.057565 -0.020889 0.362560 0.868540 5C 4s 0.018873 4.532093 0.409612 0.072811 -1.870375 -4.775162 5C 5s -0.069080 -0.159421 0.075662 0.015240 0.223837 -0.060433 5C 1pz -0.032393 0.005190 -0.022434 -0.023733 -0.009575 -0.015708 5C 1px 0.100628 0.005430 0.082030 0.074163 -0.001348 -0.013587 5C 1py 0.021574 -0.020718 0.012836 0.017704 0.001588 0.038763 5C 2pz -0.601048 -0.505315 0.060209 0.188004 -0.484964 -0.710215 5C 2px 1.835933 -0.337199 -0.086656 -0.578497 -0.286245 0.214705 5C 2py 0.356812 0.983728 -0.032915 -0.134019 0.558524 0.512369 5C 3pz -0.104382 0.261229 -0.147520 0.138964 -0.178933 -0.372327 5C 3px 0.386205 0.176910 0.371365 -0.536931 -0.110258 0.104323 5C 3py 0.038003 -0.410650 0.134415 -0.073573 0.164699 0.182844 5C 1dz2 -0.047496 -0.077322 -0.088762 0.034538 0.118107 0.253176 5C 1dxz 0.082250 -0.007875 0.080848 -0.041571 0.076319 0.138875 5C 1dyz 0.081369 -0.144424 0.068100 -0.040239 -0.023277 0.010056 5C 1dx2y2 0.115739 -0.018979 0.100671 -0.046786 -0.036218 -0.052093 5C 1dxy -0.168866 -0.054297 -0.154737 0.056770 -0.024033 -0.034084 5C 2dz2 -0.197884 -0.260407 0.105857 -0.044636 0.293708 0.418288 5C 2dxz 0.290441 0.045079 -0.224445 0.037585 0.308410 0.538512 5C 2dyz 0.212294 -0.560598 -0.171230 0.008942 0.162137 0.608526 5C 2dx2y2 0.291732 -0.163424 -0.140331 0.023601 -0.272132 -0.330944 5C 2dxy -0.443801 -0.263920 0.250718 0.015676 -0.070706 -0.131976 5C 1f0 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0.007031 31O 1dxy -0.024193 0.018013 0.008569 -0.017106 -0.008326 0.014313 31O 2dz2 0.050204 0.036286 -0.006339 0.028108 -0.057084 0.090298 31O 2dxz 0.195256 0.011465 0.066780 -0.073977 -0.131564 0.174769 31O 2dyz 0.030310 0.156276 -0.074538 0.104445 -0.063552 0.103661 31O 2dx2y2 -0.123579 0.060964 -0.111806 0.075605 0.108970 -0.126267 31O 2dxy -0.246773 -0.003763 -0.040077 0.089011 0.182064 -0.236313 31O 1f0 -0.030663 -0.004418 0.004283 0.021086 -0.043579 0.029220 31O 1f+1 0.010426 -0.007442 0.020190 0.024279 0.003330 -0.004034 31O 1f-1 -0.008432 0.015754 0.007432 0.005549 0.004693 -0.000831 31O 1f+2 0.003767 0.018788 0.029668 0.023127 -0.006480 0.008824 31O 1f-2 -0.002948 -0.001406 0.042257 -0.015914 -0.021387 0.017153 31O 1f+3 0.029800 0.002968 0.003059 0.025839 -0.022900 0.021564 31O 1f-3 0.029284 0.031464 -0.013970 -0.005124 -0.022625 0.035711 32O 1s -0.002924 0.004731 0.001401 -0.000379 -0.000118 -0.000169 32O 2s -0.009252 0.014992 0.000635 -0.001592 -0.000741 -0.000848 32O 3s 0.082812 -0.083717 0.094073 0.020374 0.014199 0.013242 32O 4s -0.147463 -0.005513 -0.528563 -0.061420 -0.042566 -0.053395 32O 5s -0.032866 0.125711 0.682644 0.085005 -0.068356 0.103017 32O 1pz -0.006992 0.043579 0.060834 0.091811 0.004766 0.002988 32O 1px 0.038871 -0.124120 -0.186973 0.020285 -0.005957 -0.015772 32O 1py 0.000685 -0.010793 0.006745 0.000248 0.006967 0.001309 32O 2pz -0.018738 -0.129620 -0.152608 -0.393852 -0.013875 0.006161 32O 2px -0.047412 0.347733 0.477440 -0.111464 0.015040 0.039547 32O 2py -0.027345 -0.031566 -0.121406 -0.002257 -0.026770 -0.010704 32O 3pz -0.029421 -0.037513 -0.079186 0.065298 0.020823 -0.006162 32O 3px 0.016247 0.016590 0.171926 0.035863 0.007773 -0.003635 32O 3py -0.106850 -0.154495 -0.005415 0.016701 0.024319 0.043770 32O 1dz2 0.006501 0.000691 -0.007391 -0.006845 -0.001940 0.002296 32O 1dxz 0.009083 -0.004601 -0.023678 -0.007790 -0.002185 -0.004119 32O 1dyz 0.001571 -0.002507 -0.007582 -0.022239 0.000163 -0.001988 32O 1dx2y2 -0.015462 0.007112 0.044437 -0.003927 0.007148 0.000732 32O 1dxy -0.007351 0.004908 0.020366 -0.009183 0.000463 0.008050 32O 2dz2 -0.013694 -0.059008 -0.095228 -0.096537 -0.011002 0.001256 32O 2dxz 0.000765 -0.067690 -0.117621 0.087331 -0.008730 -0.015733 32O 2dyz -0.014170 -0.027981 -0.037372 -0.169903 -0.003489 0.004659 32O 2dx2y2 -0.002373 0.069238 0.112450 0.039147 0.011788 0.001437 32O 2dxy -0.001506 0.069839 0.128840 -0.059123 0.008431 0.014043 32O 1f0 -0.001334 -0.013276 -0.008551 0.003055 0.000519 0.001108 32O 1f+1 0.006350 0.008497 0.002835 0.024539 0.000707 -0.007341 32O 1f-1 0.000696 0.025265 0.049849 0.034465 0.004617 0.001042 32O 1f+2 -0.005694 0.031309 0.048713 -0.008942 0.000889 0.007876 32O 1f-2 -0.003896 0.015829 0.035292 -0.034309 0.000442 0.010150 32O 1f+3 -0.018058 0.040043 0.082277 0.006468 0.006471 0.005770 32O 1f-3 -0.001749 -0.004419 -0.008922 0.013693 -0.003269 0.005739 33O 1s -0.005227 -0.003272 -0.002815 0.008809 0.000006 0.005983 33O 2s -0.026602 -0.012491 -0.010854 0.032412 0.006028 0.021063 33O 3s 0.396638 0.127283 0.107992 -0.299203 -0.222792 -0.193102 33O 4s -1.430887 0.016788 -0.219303 0.525504 1.015358 0.500548 33O 5s 0.142399 -2.146473 0.787023 -0.192353 0.691386 -0.559458 33O 1pz 0.159991 -0.023624 0.066759 0.100252 -0.031712 -0.037992 33O 1px -0.083368 -0.043002 -0.058681 0.005933 0.030503 0.033074 33O 1py 0.057851 -0.042212 0.035707 0.078037 -0.026937 0.000059 33O 2pz -0.629087 -0.085563 -0.142175 -0.343194 0.479159 0.083252 33O 2px 0.621811 0.236924 0.111598 -0.030398 -0.535630 -0.135100 33O 2py -0.101199 0.075848 -0.106933 -0.274654 0.136272 -0.032745 33O 3pz -0.663896 0.332858 -0.574139 -0.579529 0.200610 0.184520 33O 3px 0.223528 0.444243 -0.055515 0.347858 -0.256071 0.122638 33O 3py -0.298890 0.372139 -0.346955 -0.213015 -0.058885 0.060343 33O 1dz2 0.001660 -0.008732 0.007243 0.003289 -0.007501 0.000136 33O 1dxz 0.008591 -0.010047 -0.007576 -0.021289 0.024236 -0.017685 33O 1dyz 0.027846 -0.020339 -0.001626 0.000575 -0.010937 0.001310 33O 1dx2y2 0.008749 0.006740 -0.003892 0.007999 -0.004602 -0.017277 33O 1dxy 0.021485 -0.006609 -0.010484 -0.005686 0.011069 -0.007420 33O 2dz2 0.039014 -0.091650 0.080930 0.081746 0.009657 -0.023565 33O 2dxz 0.275445 0.062897 0.078390 0.055422 -0.227203 -0.033698 33O 2dyz 0.095595 -0.126278 0.064420 0.122376 0.012330 -0.047864 33O 2dx2y2 -0.192451 -0.013214 -0.101853 -0.058360 0.129739 0.019491 33O 2dxy 0.023815 -0.017763 -0.002770 0.044329 -0.028905 0.026083 33O 1f0 -0.028577 -0.017313 0.006244 0.006605 0.011692 0.000175 33O 1f+1 0.006600 0.007410 0.007906 -0.036906 -0.020815 0.001639 33O 1f-1 0.021752 -0.010846 -0.023503 0.021817 0.023551 -0.024808 33O 1f+2 0.008028 0.017036 0.043413 0.015301 -0.036471 0.001262 33O 1f-2 0.023299 0.024811 -0.032730 -0.012999 0.021745 -0.017560 33O 1f+3 0.030100 0.010980 0.006774 -0.001396 0.042888 -0.020444 33O 1f-3 0.009481 -0.009376 0.029745 -0.027563 0.003460 -0.004966 34O 1s 0.005178 -0.003925 0.000894 0.008323 -0.000012 -0.002884 34O 2s 0.026258 -0.015449 0.003809 0.030466 0.004831 -0.014755 34O 3s -0.391310 0.165603 -0.040530 -0.276122 -0.183175 0.261877 34O 4s 1.432550 -0.105009 0.069341 0.452085 0.835139 -0.840720 34O 5s -0.328069 -2.167600 -0.603847 -0.271065 0.374827 -0.790709 34O 1pz -0.031560 -0.036264 -0.028560 0.065501 -0.024883 0.009280 34O 1px -0.141044 0.040145 -0.086351 0.052694 -0.031647 0.041805 34O 1py 0.104079 0.043233 0.040071 -0.091321 0.004570 0.003484 34O 2pz -0.018532 0.090003 0.096353 -0.228662 0.066572 -0.036660 34O 2px 0.796659 -0.325592 0.173269 -0.199633 0.558692 -0.569552 34O 2py -0.253195 -0.039775 -0.112043 0.323023 -0.124409 0.127473 34O 3pz 0.286374 0.406150 0.292234 -0.105741 -0.070695 0.163089 34O 3px 0.577829 -0.167157 0.330748 -0.581865 0.162508 -0.159172 34O 3py -0.509378 -0.485655 -0.524523 0.315141 -0.079863 -0.101488 34O 1dz2 0.009760 0.000325 -0.001500 -0.009160 0.008811 -0.002970 34O 1dxz 0.007026 -0.006020 -0.008392 -0.000060 -0.011374 0.011755 34O 1dyz 0.034724 0.017655 -0.006740 0.001725 0.000953 0.012506 34O 1dx2y2 0.009517 0.015614 -0.007375 0.019403 -0.017943 0.020444 34O 1dxy -0.001807 0.006588 0.011063 -0.008574 0.017559 -0.017044 34O 2dz2 -0.120266 0.083501 -0.036539 0.000843 -0.095361 0.119390 34O 2dxz -0.085308 -0.022964 -0.064356 0.031841 -0.008143 -0.010422 34O 2dyz 0.098230 0.100755 0.058713 -0.115469 0.008905 0.037963 34O 2dx2y2 0.291700 -0.032587 0.125682 -0.097652 0.177207 -0.155303 34O 2dxy -0.017807 0.112909 0.069173 -0.057415 -0.064759 0.124036 34O 1f0 0.001776 0.001741 -0.043114 -0.030721 -0.005849 0.005642 34O 1f+1 0.011851 -0.006870 0.017230 -0.025307 -0.023026 0.017390 34O 1f-1 0.017243 -0.009013 -0.029072 0.008161 -0.038010 0.037851 34O 1f+2 0.037768 -0.019883 -0.022443 0.001790 -0.034507 0.031597 34O 1f-2 0.013005 0.020762 0.009497 0.002024 -0.006620 0.015320 34O 1f+3 0.020908 -0.025644 0.025106 -0.001636 0.032129 -0.033829 34O 1f-3 0.012069 -0.011689 0.002336 0.037406 0.002977 0.003738 35O 1s 0.006369 -0.003592 -0.000260 -0.009264 -0.000046 0.003155 35O 2s 0.030604 -0.014215 -0.001150 -0.033842 0.004425 0.009404 35O 3s -0.430533 0.153435 0.028646 0.304320 -0.185469 -0.024868 35O 4s 1.516527 -0.068727 -0.152225 -0.478278 0.893168 -0.195997 35O 5s -0.358746 -2.192997 -0.702071 0.064892 0.715920 -1.120390 35O 1pz -0.097985 -0.048913 -0.018818 -0.092701 -0.014249 0.030033 35O 1px -0.135723 0.048091 -0.032027 -0.013564 -0.035807 0.033424 35O 1py -0.104662 -0.016178 -0.037387 -0.073921 -0.025364 0.014308 35O 2pz 0.190122 0.067469 0.035433 0.324978 0.088825 -0.097439 35O 2px 0.773401 -0.320370 -0.056196 0.056668 0.599545 -0.377733 35O 2py 0.386436 -0.065401 0.047924 0.263197 0.281821 -0.139690 35O 3pz 0.535331 0.557775 0.415003 0.351276 0.005458 0.167117 35O 3px 0.443671 -0.291791 0.086778 0.484657 0.366884 -0.523112 35O 3py 0.486057 0.218060 0.318209 0.415464 0.079340 -0.154963 35O 1dz2 -0.021001 -0.017983 0.005332 0.013667 0.012618 -0.009057 35O 1dxz 0.014722 -0.000492 -0.008288 -0.007977 -0.004685 -0.009103 35O 1dyz -0.030491 -0.019193 0.000125 -0.004193 0.000304 -0.001066 35O 1dx2y2 -0.004706 0.009538 0.003154 -0.011119 -0.005323 0.005188 35O 1dxy -0.003262 0.002135 -0.003817 -0.017173 -0.016811 -0.003782 35O 2dz2 -0.211029 -0.012306 -0.049582 -0.091388 -0.137402 0.076959 35O 2dxz 0.002486 -0.055321 -0.076201 -0.029906 -0.008954 0.037390 35O 2dyz -0.092562 -0.129592 -0.086227 -0.143818 -0.016132 0.036450 35O 2dx2y2 0.217351 -0.038440 0.054109 0.044444 0.167529 -0.109155 35O 2dxy 0.152729 -0.101686 -0.001260 -0.005055 0.111550 -0.045930 35O 1f0 -0.009811 0.012900 -0.010385 0.018398 -0.019676 0.006049 35O 1f+1 0.025554 -0.029559 -0.013689 0.008476 0.028906 -0.021928 35O 1f-1 -0.019449 0.002332 0.044253 -0.007628 0.044934 0.009363 35O 1f+2 0.031713 0.008069 0.006103 -0.023172 0.005780 -0.014869 35O 1f-2 0.001596 -0.022856 0.001987 -0.021867 -0.000926 -0.017933 35O 1f+3 0.017600 -0.013017 0.025526 -0.016478 -0.009644 0.000691 35O 1f-3 0.017036 -0.008619 0.016342 0.026894 -0.025828 0.017482 570 571 572 573 574 575 4.44997 4.46067 4.46738 4.51001 4.51460 4.51535 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.002010 0.001000 -0.000070 -0.001924 -0.002563 -0.003621 0Cu 2s 0.001480 0.001040 0.000049 -0.002434 -0.002952 -0.004152 0Cu 3s 0.030122 0.015504 -0.000883 -0.030474 -0.040209 -0.056783 0Cu 4s -0.041497 -0.023864 0.000060 0.055538 0.064391 0.090108 0Cu 5s 0.014447 0.028253 0.018538 -0.140847 -0.064334 -0.058538 0Cu 6s -0.061331 0.000702 0.012979 0.102842 -0.053341 -0.067750 0Cu 1pz -0.001941 -0.000453 -0.002702 0.002716 0.006022 -0.000688 0Cu 1px 0.000726 0.000033 -0.000836 0.000083 0.000449 -0.002939 0Cu 1py -0.003665 0.000694 0.000837 0.006681 -0.006876 -0.006352 0Cu 2pz 0.009058 0.001706 0.012449 -0.011628 -0.025711 0.003792 0Cu 2px -0.003609 -0.000194 0.003999 -0.000679 -0.002178 0.012615 0Cu 2py 0.017388 -0.003148 -0.003907 -0.029072 0.030016 0.027818 0Cu 3pz -0.027026 -0.002220 -0.034674 0.026746 0.058520 -0.013679 0Cu 3px 0.013546 0.000831 -0.012354 0.003816 0.006184 -0.029509 0Cu 3py -0.049554 0.008506 0.011581 0.069717 -0.070844 -0.065661 0Cu 1dz2 0.002271 0.030559 0.063443 -0.009947 -0.014945 -0.006015 0Cu 1dxz -0.060506 -0.016967 -0.029511 -0.006010 0.012618 -0.015246 0Cu 1dyz 0.000809 0.081221 0.140004 -0.012004 0.028432 0.015385 0Cu 1dx2y2 0.042737 0.002663 -0.008872 0.005205 0.036696 0.035253 0Cu 1dxy -0.025184 0.033782 0.061423 0.024458 -0.028638 -0.047209 0Cu 2dz2 -0.000516 -0.068317 -0.137805 0.020545 0.028689 0.013858 0Cu 2dxz 0.122420 0.035859 0.060176 0.013042 -0.022587 0.031599 0Cu 2dyz -0.001695 -0.182594 -0.309208 0.024760 -0.061737 -0.033442 0Cu 2dx2y2 -0.091821 -0.006568 0.015138 -0.011560 -0.077215 -0.076765 0Cu 2dxy 0.047068 -0.075739 -0.132889 -0.047759 0.060126 0.101065 0Cu 3dz2 -0.035351 0.113497 0.204215 -0.027741 -0.009516 -0.049193 0Cu 3dxz -0.143312 -0.052707 -0.067861 -0.042482 -0.018185 -0.004705 0Cu 3dyz -0.004222 0.303709 0.483684 -0.020159 0.077920 0.050762 0Cu 3dx2y2 0.148463 0.013682 -0.005158 0.050357 0.087022 0.123325 0Cu 3dxy -0.021958 0.124236 0.186856 0.002860 -0.048687 -0.110406 0Cu 4pz 0.046977 0.006046 0.023925 -0.063670 -0.150130 -0.029454 0Cu 4px -0.058241 0.001385 0.010101 -0.017627 -0.003596 0.054065 0Cu 4py -0.045544 -0.017658 -0.019650 -0.143928 0.039758 -0.007378 0Cu 4dz2 -0.050349 0.007586 0.177630 -0.033435 0.204038 -0.203183 0Cu 4dxz 0.083747 -0.027094 0.056732 -0.190471 -0.200657 0.279831 0Cu 4dyz -0.156921 0.034056 0.715343 0.053708 0.112071 -0.099132 0Cu 4dx2y2 -0.102996 0.001890 0.127062 0.236713 -0.152982 0.009007 0Cu 4dxy 0.169424 -0.012521 0.239400 -0.287073 0.190939 0.055493 0Cu 1f0 0.002813 -0.000905 0.006701 0.007702 -0.001626 -0.002893 0Cu 1f+1 -0.003454 0.002334 -0.004100 0.003001 0.003497 -0.004322 0Cu 1f-1 -0.010052 -0.001655 0.005002 0.008539 0.004687 -0.006322 0Cu 1f+2 0.003204 -0.002613 0.007294 -0.002816 -0.009093 0.003516 0Cu 1f-2 -0.003413 0.004027 -0.006173 0.007282 -0.003880 0.004501 0Cu 1f+3 -0.006079 0.000600 -0.001058 -0.006468 0.004751 -0.006974 0Cu 1f-3 -0.004092 -0.002430 0.007652 0.005122 0.000894 0.004658 1Cu 1s -0.004954 0.000431 0.001190 0.000458 -0.002190 -0.003020 1Cu 2s -0.004600 0.000510 0.001218 0.000755 -0.002558 -0.003550 1Cu 3s -0.075860 0.006786 0.018417 0.007502 -0.034416 -0.047492 1Cu 4s 0.110704 -0.011022 -0.027940 -0.018937 0.054834 0.076429 1Cu 5s -0.049966 0.017579 0.025136 0.105659 -0.028852 -0.053321 1Cu 6s 0.042209 0.004936 -0.014934 -0.120017 -0.025778 -0.063151 1Cu 1pz -0.002223 0.001478 -0.002060 0.002420 0.004275 -0.006369 1Cu 1px 0.002882 0.000609 -0.001068 0.000977 0.003353 0.000012 1Cu 1py -0.003385 -0.000637 0.000763 0.008192 0.002116 0.007353 1Cu 2pz 0.010241 -0.006576 0.009703 -0.010665 -0.019236 0.026977 1Cu 2px -0.012618 -0.002748 0.004978 -0.004509 -0.014557 0.000224 1Cu 2py 0.016330 0.002859 -0.003522 -0.035739 -0.009252 -0.032276 1Cu 3pz -0.029500 0.016528 -0.028438 0.026214 0.049247 -0.059755 1Cu 3px 0.032129 0.007424 -0.014513 0.012664 0.034616 -0.001678 1Cu 3py -0.048337 -0.007769 0.010137 0.085652 0.021306 0.076805 1Cu 1dz2 0.002215 0.049339 -0.050156 0.008166 0.006901 -0.020055 1Cu 1dxz 0.055211 -0.028777 0.022519 -0.001032 -0.035006 0.014050 1Cu 1dyz 0.007360 0.108927 -0.114535 0.013379 -0.006072 0.035323 1Cu 1dx2y2 -0.042180 -0.003625 0.006320 0.003825 0.012015 0.049521 1Cu 1dxy 0.028041 0.045615 -0.053267 -0.035838 -0.032456 -0.040179 1Cu 2dz2 -0.007584 -0.108022 0.108606 -0.016753 -0.012143 0.040112 1Cu 2dxz -0.109481 0.059284 -0.045940 0.002466 0.071826 -0.026371 1Cu 2dyz -0.016040 -0.243850 0.251774 -0.027521 0.013442 -0.077030 1Cu 2dx2y2 0.087505 0.005405 -0.009852 -0.008044 -0.027592 -0.105414 1Cu 2dxy -0.054980 -0.101025 0.114498 0.072207 0.070421 0.085603 1Cu 3dz2 0.040801 0.167259 -0.156817 0.017030 -0.027965 -0.035647 1Cu 3dxz 0.116386 -0.074038 0.050584 0.023376 -0.041056 0.000978 1Cu 3dyz 0.031966 0.401434 -0.384414 0.021728 -0.011904 0.106712 1Cu 3dx2y2 -0.127120 0.002802 -0.001868 -0.019258 0.068791 0.138079 1Cu 3dxy 0.040578 0.157629 -0.156333 -0.029272 -0.096782 -0.087120 1Cu 4pz 0.043581 -0.005701 0.015053 -0.032131 -0.029570 0.151731 1Cu 4px -0.065804 -0.014175 0.013250 -0.026939 -0.044487 -0.004318 1Cu 4py -0.038639 0.023610 -0.017789 -0.134617 0.032093 -0.001568 1Cu 4dz2 0.067954 0.021384 -0.183714 0.002327 -0.302129 0.120848 1Cu 4dxz -0.060531 0.024477 -0.056205 0.235096 0.349663 -0.109768 1Cu 4dyz 0.165564 0.159080 -0.710668 -0.073478 -0.163409 0.088172 1Cu 4dx2y2 0.059648 0.031028 -0.126229 -0.246506 0.104676 -0.116179 1Cu 4dxy -0.194835 0.046600 -0.248062 0.305881 -0.105863 0.146688 1Cu 1f0 0.002475 -0.000963 0.006922 0.007796 0.000336 0.001930 1Cu 1f+1 -0.003691 -0.001388 -0.005019 0.002968 0.003851 -0.001278 1Cu 1f-1 -0.010307 0.001244 0.005470 0.009013 0.006947 -0.003128 1Cu 1f+2 0.003415 -0.000358 0.007555 -0.002349 -0.006676 0.006955 1Cu 1f-2 -0.003881 -0.003602 -0.007612 0.007050 -0.006191 -0.000145 1Cu 1f+3 -0.005968 0.000342 -0.001101 -0.005566 0.009030 -0.000292 1Cu 1f-3 -0.003849 0.000775 0.008084 0.003926 -0.005293 -0.003489 2C 1s -0.002758 -0.002966 -0.000479 0.012416 0.007573 -0.007841 2C 2s -0.003400 -0.010421 -0.000949 0.021727 0.015845 -0.012916 2C 3s 0.074866 0.183221 0.037978 -0.098061 -0.222750 0.067781 2C 4s -0.303806 -0.542289 -0.197867 -0.032206 0.575739 -0.131074 2C 5s -0.423158 -0.379184 -0.004799 2.343363 1.560693 -1.683727 2C 1pz 0.018985 0.061925 0.010898 -0.084088 -0.099126 0.055579 2C 1px 0.007385 0.012929 0.009725 -0.020080 -0.008413 0.035835 2C 1py 0.009786 0.035480 0.004178 -0.051746 -0.038644 0.031216 2C 2pz -1.673997 0.346912 0.070540 1.182330 1.134181 -0.796240 2C 2px -0.832703 0.464279 -1.306621 0.192266 -0.600095 -0.753008 2C 2py 0.957946 -1.423933 -0.346647 1.256268 0.932925 -1.092498 2C 3pz 0.201233 -0.255149 -0.040324 0.380416 0.302772 -0.286400 2C 3px 0.115990 -0.134788 0.225894 0.109794 0.255560 -0.010291 2C 3py -0.233786 0.118078 0.048003 0.044220 0.007357 0.022093 2C 1dz2 0.101478 -0.161244 -0.066973 0.175137 0.105417 -0.166695 2C 1dxz 0.200962 -0.207897 0.123129 0.125557 0.186106 -0.038767 2C 1dyz -0.362690 0.219349 -0.121738 0.099428 -0.011498 -0.120270 2C 1dx2y2 -0.026711 0.060229 -0.096474 -0.084139 -0.128196 0.018997 2C 1dxy -0.185894 0.145771 0.257958 -0.036760 0.109499 0.151628 2C 2dz2 0.384690 -0.560478 -0.076715 0.432367 0.460740 -0.377211 2C 2dxz 0.708448 -0.664935 0.135480 0.227498 0.338380 -0.211647 2C 2dyz -0.994636 0.417058 -0.373971 0.452546 0.106481 -0.424954 2C 2dx2y2 -0.285667 0.273542 -0.329261 -0.115245 -0.257061 -0.071620 2C 2dxy -0.605656 0.378827 0.577483 0.019626 0.305978 0.233923 2C 1f0 0.258149 -0.174137 -0.305363 -0.042740 -0.123262 -0.109902 2C 1f+1 -0.240592 0.211486 0.237876 -0.067377 0.056176 0.125689 2C 1f-1 0.200853 -0.225321 0.078507 -0.010061 0.117599 0.033177 2C 1f+2 0.469330 -0.359233 0.186987 0.067060 0.200039 -0.009760 2C 1f-2 0.299571 -0.193248 0.098073 -0.180719 -0.008491 0.149584 2C 1f+3 -0.039752 -0.072314 -0.121330 0.260283 0.118613 -0.232638 2C 1f-3 -0.339546 0.370438 -0.087538 -0.288068 -0.290827 0.204188 3C 1s -0.000550 0.003455 -0.001700 -0.010850 0.010856 -0.007126 3C 2s -0.001403 0.010746 -0.001796 -0.020128 0.020602 -0.008657 3C 3s -0.022902 -0.193240 0.012163 0.201075 -0.159147 -0.098056 3C 4s 0.150668 0.602003 -0.075858 -0.503898 0.149890 0.371404 3C 5s -0.256569 0.464192 -0.284529 -2.269415 1.946153 -1.655276 3C 1pz 0.002517 -0.032026 0.002776 0.043101 -0.043201 0.019610 3C 1px 0.001908 -0.020064 -0.003996 0.024811 -0.042955 -0.020876 3C 1py 0.007188 0.065087 -0.010183 -0.111859 0.086300 -0.023019 3C 2pz -0.298946 1.295662 -0.064666 -1.435037 0.753180 -1.003553 3C 2px -0.156874 0.185365 1.159984 -0.418073 1.301565 0.922017 3C 2py -0.502982 0.057484 1.081361 1.363301 -0.762930 1.176645 3C 3pz 0.027190 -0.099015 -0.023220 0.047042 0.064468 -0.006544 3C 3px 0.021821 0.030197 -0.226817 -0.075593 -0.082734 -0.190020 3C 3py 0.135817 -0.228791 -0.137796 0.434304 -0.404029 0.134458 3C 1dz2 -0.002874 -0.071361 0.167823 0.077931 0.091793 0.211128 3C 1dxz -0.002710 0.111318 -0.200136 -0.154352 -0.063936 -0.279724 3C 1dyz -0.106431 0.199532 0.121865 0.020824 -0.055032 0.044222 3C 1dx2y2 0.082843 -0.184804 -0.203408 0.209737 -0.278670 -0.048086 3C 1dxy -0.020285 -0.011470 0.113444 0.113017 -0.020643 0.161803 3C 2dz2 -0.055535 -0.195802 0.471868 0.367755 0.127286 0.522830 3C 2dxz -0.035109 0.343953 -0.423627 -0.323108 -0.163152 -0.614386 3C 2dyz -0.292602 0.357829 0.448591 0.274070 -0.296223 0.313529 3C 2dx2y2 0.234875 -0.645890 -0.573111 0.564520 -0.566739 -0.077126 3C 2dxy -0.048260 -0.063248 0.083086 0.286615 -0.255980 0.109159 3C 1f0 0.086689 -0.203913 -0.273603 0.144366 -0.234286 -0.157861 3C 1f+1 0.092847 -0.345421 0.023685 0.438336 -0.228303 0.325694 3C 1f-1 -0.094756 0.182688 0.204117 0.025045 -0.039401 0.159811 3C 1f+2 0.064522 -0.128251 -0.222288 -0.116733 0.030875 -0.285047 3C 1f-2 -0.097378 0.190877 0.154598 -0.067490 0.036476 0.026114 3C 1f+3 0.037676 0.055295 -0.339527 0.028353 -0.327550 -0.241736 3C 1f-3 -0.054268 0.152573 -0.072497 -0.041283 -0.074346 -0.102807 4C 1s -0.014359 -0.002102 -0.001787 0.018345 0.015622 -0.012265 4C 2s -0.024312 -0.005207 -0.001618 0.032203 0.028599 -0.020263 4C 3s -0.973919 0.278224 -0.184080 1.109133 0.846625 -0.777627 4C 4s 5.394336 -0.957992 1.021167 -6.712391 -5.247782 4.602775 4C 5s 0.057793 -0.010178 0.110730 -1.440547 -0.983441 0.949549 4C 1pz 0.050113 0.033651 0.009164 -0.099915 -0.070439 0.082893 4C 1px 0.014881 0.005388 0.007836 -0.021690 -0.007790 0.021058 4C 1py 0.025150 0.016621 0.017637 -0.047311 -0.049050 0.056286 4C 2pz 0.426155 -0.629055 0.405646 -0.335193 -0.596060 -0.569494 4C 2px -0.121987 -0.029378 -1.516450 -0.261726 1.064173 2.007962 4C 2py 0.540016 -0.570329 -0.375338 -0.411835 0.141857 0.421806 4C 3pz 0.098099 -0.475013 0.357281 0.643304 0.483557 -0.388923 4C 3px 0.024815 -0.042291 -0.415486 0.177627 -0.088817 0.036409 4C 3py 0.312736 -0.341603 0.000907 0.414598 0.483836 -0.350918 4C 1dz2 0.079422 -0.044905 -0.001734 0.077599 -0.042237 -0.146332 4C 1dxz -0.044858 -0.025093 -0.001421 0.141133 0.249871 0.083757 4C 1dyz -0.012130 0.088606 -0.003525 -0.113588 -0.117880 0.064146 4C 1dx2y2 0.277528 -0.079505 0.004253 -0.227560 -0.175773 0.161976 4C 1dxy 0.111396 0.001687 0.050335 -0.157560 -0.006378 0.246227 4C 2dz2 0.026589 -0.008234 0.319524 0.104789 -0.039875 -0.298447 4C 2dxz -0.464767 0.152496 -0.526845 0.389538 0.615786 0.174538 4C 2dyz 0.447833 -0.022853 0.186243 -0.469897 -0.386450 0.415933 4C 2dx2y2 0.691033 -0.308327 0.128532 -0.773578 -0.495203 0.465416 4C 2dxy 0.439022 -0.167425 -0.442513 -0.539902 -0.228654 0.682741 4C 1f0 -0.325688 0.213439 0.098980 0.096812 0.110978 0.048256 4C 1f+1 -0.365657 0.241248 -0.165595 0.206300 0.021764 -0.185337 4C 1f-1 -0.141340 0.001826 0.071751 0.164943 0.115779 -0.182506 4C 1f+2 0.124486 -0.027191 0.032579 -0.191778 -0.293436 0.020516 4C 1f-2 -0.089906 0.005834 -0.264516 0.064055 -0.007480 -0.051327 4C 1f+3 0.082371 -0.057621 -0.093281 -0.000995 -0.137958 -0.118514 4C 1f-3 -0.180353 0.102623 0.023740 0.188623 0.059193 -0.257013 5C 1s 0.001310 0.004844 -0.005772 -0.019415 0.017925 -0.006176 5C 2s 0.000144 0.009499 -0.008650 -0.033873 0.033209 -0.006876 5C 3s 0.283808 -0.066688 -0.475997 -1.127065 1.004040 -0.615732 5C 4s -1.533538 -0.186505 2.542761 6.818080 -6.229428 3.342842 5C 5s -0.237690 -0.021758 0.061641 1.330753 -1.336462 0.821163 5C 1pz -0.016526 -0.022135 0.011747 0.067171 -0.031103 0.031321 5C 1px 0.003090 -0.012262 0.000412 0.042802 -0.028404 0.023312 5C 1py -0.006397 0.045234 -0.027110 -0.109337 0.077989 -0.075744 5C 2pz -0.054829 0.422746 -0.339404 0.231449 -0.258988 0.447404 5C 2px -0.083436 0.295217 1.747658 -0.605237 -0.596777 -1.249427 5C 2py 0.130258 -0.519920 0.223723 -0.288188 0.434762 -0.165078 5C 3pz -0.245676 0.259484 -0.011308 -0.567094 0.275400 -0.169312 5C 3px -0.205100 0.127085 0.510811 -0.277403 0.395491 -0.114795 5C 3py 0.524523 -0.404386 0.019127 0.528942 -0.545592 0.357031 5C 1dz2 0.031944 -0.044431 -0.083702 -0.131303 0.189191 0.020582 5C 1dxz 0.032861 -0.002983 -0.093785 -0.171428 0.064455 -0.186171 5C 1dyz 0.003023 0.100674 -0.017178 -0.216949 0.125725 -0.144928 5C 1dx2y2 0.014660 -0.018443 0.018808 0.150717 -0.262802 -0.038173 5C 1dxy -0.016556 -0.002384 0.004165 0.089267 0.048753 0.203459 5C 2dz2 0.187955 -0.093175 -0.530886 -0.484962 0.489455 -0.337599 5C 2dxz 0.088206 -0.165943 0.223754 -0.381155 0.501523 -0.095392 5C 2dyz 0.147507 0.027315 -0.048876 -0.812860 0.548950 -0.492124 5C 2dx2y2 -0.120605 0.067246 0.582129 0.453096 -0.573168 0.069208 5C 2dxy 0.034748 0.047237 -0.499872 0.169821 -0.012123 0.177737 5C 1f0 0.017399 -0.048926 -0.016860 -0.031274 -0.073115 -0.127728 5C 1f+1 0.039507 -0.050177 -0.106412 -0.118874 0.172148 0.022510 5C 1f-1 0.032145 -0.137129 0.048987 0.086752 0.038994 0.066029 5C 1f+2 -0.019364 -0.074696 0.202870 0.205839 0.045464 0.316726 5C 1f-2 -0.035516 0.028624 -0.106113 0.240813 -0.206037 0.097066 5C 1f+3 0.074634 -0.134297 -0.072137 -0.148876 0.298658 0.047666 5C 1f-3 -0.086939 0.117743 0.331585 0.168210 -0.036969 0.314651 6C 1s -0.002713 0.001951 0.006981 0.019400 -0.016650 0.009984 6C 2s -0.002723 0.004629 0.011125 0.034372 -0.027608 0.020765 6C 3s -0.401510 -0.254475 0.452598 1.104325 -1.103375 0.430052 6C 4s 2.111355 0.856632 -2.558418 -6.734084 6.503048 -2.908018 6C 5s 0.175846 -0.009902 -0.093205 -1.336739 1.392146 -0.577338 6C 1pz -0.017035 0.018088 0.017533 0.063537 -0.047224 0.003062 6C 1px 0.002204 0.010580 0.003255 0.040409 -0.037698 0.009765 6C 1py -0.007623 -0.031499 -0.037710 -0.102585 0.108939 -0.020028 6C 2pz -0.201738 -0.400338 -0.401984 0.209094 -0.436082 -0.073294 6C 2px -0.250714 -0.665429 1.601218 -0.470354 0.403545 1.366325 6C 2py 0.305273 0.489381 0.316016 -0.302909 0.376212 -0.203727 6C 3pz -0.313836 -0.271888 -0.047946 -0.561364 0.335933 -0.072501 6C 3px -0.242893 -0.213670 0.483168 -0.289474 0.309514 -0.242674 6C 3py 0.590492 0.361569 0.075515 0.518842 -0.620948 0.236785 6C 1dz2 -0.072961 -0.087864 0.072896 0.144160 -0.104508 0.162482 6C 1dxz -0.053787 -0.038513 0.094617 0.147451 -0.191918 -0.066625 6C 1dyz 0.011552 0.090964 0.041192 0.205590 -0.194009 0.001404 6C 1dx2y2 -0.001080 -0.005180 -0.022653 -0.168727 0.136218 -0.239490 6C 1dxy 0.018538 -0.000177 -0.008246 -0.062671 0.127382 0.167002 6C 2dz2 -0.289039 -0.248618 0.497218 0.454203 -0.612339 0.220176 6C 2dxz -0.174083 -0.155568 -0.246570 0.415572 -0.317558 0.317102 6C 2dyz -0.192064 -0.044832 0.060871 0.788873 -0.696912 0.119582 6C 2dx2y2 0.219442 0.231274 -0.554125 -0.455732 0.478261 -0.421517 6C 2dxy -0.027717 -0.052312 0.481886 -0.162857 0.106616 0.135032 6C 1f0 0.031112 0.053424 -0.008041 -0.009091 0.063972 0.137524 6C 1f+1 0.068206 0.082555 -0.090707 -0.130116 0.091304 -0.151805 6C 1f-1 0.080028 0.145878 0.076014 0.069628 -0.055395 -0.079848 6C 1f+2 -0.017757 0.023768 0.216387 0.155836 -0.247099 -0.227570 6C 1f-2 -0.056375 -0.023012 -0.106254 0.247568 -0.177569 0.091485 6C 1f+3 0.141615 0.181006 -0.039776 -0.168760 0.144158 -0.283348 6C 1f-3 -0.155842 -0.210469 0.298947 0.124281 -0.289425 -0.147984 7C 1s 0.012500 -0.003989 0.001168 -0.018004 -0.014689 0.012902 7C 2s 0.020943 -0.007668 0.000202 -0.030543 -0.023753 0.024853 7C 3s 0.878521 0.091952 0.238185 -1.152576 -0.967518 0.645893 7C 4s -4.860646 0.042969 -1.158441 6.868734 5.681946 -4.104698 7C 5s -0.110971 0.058818 -0.051256 1.526830 1.205496 -0.774728 7C 1pz 0.044320 -0.039600 -0.000082 -0.109368 -0.102116 0.042179 7C 1px 0.014601 -0.007962 0.005996 -0.025590 -0.022143 0.001946 7C 1py 0.020373 -0.024886 0.012686 -0.053658 -0.071295 0.026611 7C 2pz 0.317803 0.482511 0.564756 -0.045504 0.517804 0.892841 7C 2px -0.052386 0.307213 -1.457394 -0.951546 -1.629610 -1.593415 7C 2py 0.471968 0.563622 -0.217580 -0.518943 -0.273051 -0.139583 7C 3pz 0.080658 0.317911 0.432455 0.668006 0.494509 -0.390742 7C 3px 0.035046 0.104813 -0.397588 0.170182 -0.078441 0.033148 7C 3py 0.281628 0.270044 0.063859 0.422755 0.483695 -0.366916 7C 1dz2 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1px 0.059057 -0.038146 0.048814 -0.096529 -0.037748 0.151056 33O 1py -0.023323 -0.004036 -0.015516 0.026132 -0.010708 -0.030992 33O 2pz 0.632473 0.015599 0.550799 -0.635427 -0.260534 1.085994 33O 2px -0.693801 -0.021267 -0.555144 0.648370 0.225831 -1.037324 33O 2py 0.134969 0.055249 0.020695 -0.110849 0.061595 0.198773 33O 3pz 0.193670 0.031456 0.407439 -0.571198 -0.146090 0.444292 33O 3px -0.433542 -0.027824 -0.655891 0.485174 0.219735 -0.659919 33O 3py -0.156072 -0.019300 0.011537 -0.064642 -0.231696 0.028126 33O 1dz2 -0.000980 -0.008596 0.019509 0.001263 -0.018575 -0.015123 33O 1dxz 0.024076 0.021444 -0.001257 -0.003964 -0.008216 0.024457 33O 1dyz 0.004771 -0.010547 0.007728 -0.028784 -0.026888 0.001673 33O 1dx2y2 -0.007933 -0.002807 -0.014619 0.009675 -0.016493 -0.011357 33O 1dxy 0.014816 0.007674 -0.012521 -0.017385 -0.001827 0.013348 33O 2dz2 0.036316 -0.052556 -0.098607 -0.037537 -0.017373 0.142200 33O 2dxz -0.284832 -0.008896 -0.174876 0.272095 0.086328 -0.449224 33O 2dyz 0.034665 -0.033999 -0.115621 -0.031408 -0.006027 0.104817 33O 2dx2y2 0.160974 0.019462 0.183537 -0.169591 -0.097409 0.200350 33O 2dxy -0.009652 -0.011502 0.050876 -0.009463 -0.026999 -0.073627 33O 1f0 0.018303 0.004571 0.037240 0.015047 0.005843 -0.009979 33O 1f+1 -0.017658 -0.024663 -0.027387 -0.024630 -0.024199 0.050478 33O 1f-1 0.018610 0.016567 -0.007107 0.015994 0.000071 -0.014925 33O 1f+2 -0.039551 -0.013468 0.011977 0.018628 -0.017725 -0.044036 33O 1f-2 0.006017 0.009676 -0.039015 -0.000082 0.002224 0.016205 33O 1f+3 0.037262 0.038758 -0.013136 0.008553 0.023851 -0.011537 33O 1f-3 0.009966 0.010328 -0.005802 -0.000729 0.010690 0.008950 34O 1s 0.003751 0.004795 0.005252 0.011509 -0.009741 0.006801 34O 2s 0.010299 0.014127 0.022448 0.045022 -0.038217 0.033154 34O 3s -0.005545 -0.019517 -0.344440 -0.541594 0.481783 -0.486301 34O 4s -0.265188 -0.430707 1.303804 1.386248 -1.337135 1.411399 34O 5s -1.102510 -0.496855 1.205112 1.086298 -1.281497 1.228478 34O 1pz 0.011132 0.010952 -0.002889 0.005233 -0.013102 -0.049037 34O 1px 0.013309 -0.002890 -0.141277 -0.166193 0.149624 -0.164640 34O 1py -0.018388 -0.004329 0.073376 0.078954 -0.047469 0.063983 34O 2pz -0.014107 -0.029141 -0.087141 -0.044744 0.090146 0.213822 34O 2px -0.386364 -0.427113 1.037153 0.968462 -0.966256 1.086641 34O 2py 0.136216 0.113709 -0.273713 -0.364114 0.209993 -0.421330 34O 3pz 0.133986 0.082105 -0.134999 0.164345 0.089817 -0.082734 34O 3px -0.416222 -0.315696 0.836636 0.698128 -0.625545 0.515507 34O 3py -0.170073 0.041128 -0.117252 -0.105497 0.220409 -0.027295 34O 1dz2 0.007559 -0.014419 0.006724 -0.016489 -0.013166 0.012707 34O 1dxz 0.001542 0.005551 0.016195 0.003136 -0.003358 -0.011895 34O 1dyz -0.000656 -0.002434 -0.004225 -0.022484 0.033454 -0.003296 34O 1dx2y2 0.015837 0.020827 -0.008681 -0.018251 0.004928 -0.016649 34O 1dxy -0.008485 -0.013852 -0.025409 0.007349 0.013368 0.037281 34O 2dz2 0.073291 0.041046 -0.127164 -0.208126 0.155609 -0.234822 34O 2dxz 0.015399 0.049297 -0.159990 -0.023280 0.110619 0.139825 34O 2dyz -0.000918 -0.041628 0.054124 -0.021224 0.016870 -0.037749 34O 2dx2y2 -0.115306 -0.151012 0.303104 0.254121 -0.267922 0.274686 34O 2dxy 0.026493 -0.020710 0.006622 -0.161048 0.090950 -0.298098 34O 1f0 -0.002513 -0.007356 0.005548 -0.005921 0.006425 0.013680 34O 1f+1 0.021681 0.034023 -0.009109 0.042345 -0.015166 0.053946 34O 1f-1 -0.001339 0.026925 0.019205 0.006935 0.012677 -0.046478 34O 1f+2 0.010593 0.015473 0.042795 0.007331 -0.020259 -0.031799 34O 1f-2 0.012155 0.014974 -0.000538 0.007605 -0.002551 -0.003428 34O 1f+3 -0.016730 -0.029550 0.026422 -0.008990 -0.003302 0.007500 34O 1f-3 -0.007363 -0.018448 0.026386 -0.043987 0.008977 -0.064846 35O 1s 0.003882 -0.004806 -0.004243 -0.012273 -0.012217 0.005396 35O 2s 0.018863 -0.015903 -0.014735 -0.053229 -0.053435 0.017002 35O 3s -0.337054 0.079266 0.141868 0.735433 0.741136 -0.136111 35O 4s 1.184350 0.195589 -0.472808 -2.156004 -2.210192 0.144384 35O 5s 1.074349 0.197188 -0.197810 -1.984370 -1.699360 0.264814 35O 1pz -0.022554 0.003137 0.037062 0.064216 0.084774 -0.011782 35O 1px -0.077171 0.013936 0.084872 0.206084 0.204304 -0.045739 35O 1py -0.042462 0.017231 0.035561 0.129449 0.111772 -0.016472 35O 2pz 0.163055 0.007200 -0.032572 -0.320929 -0.398822 0.017477 35O 2px 0.809215 0.217878 -0.373916 -1.431558 -1.432932 0.114217 35O 2py 0.394786 0.061410 -0.100690 -0.796640 -0.728908 0.008602 35O 3pz -0.035016 0.049547 -0.166313 -0.099247 -0.023131 0.084124 35O 3px 0.560090 0.202540 -0.387189 -0.950042 -0.885859 0.172630 35O 3py 0.098770 0.067896 -0.194553 -0.314994 -0.504662 0.269571 35O 1dz2 0.018633 0.005303 0.017909 -0.009372 -0.022759 0.019471 35O 1dxz -0.012337 -0.002981 -0.031356 0.021753 0.019450 0.007022 35O 1dyz 0.014896 -0.002783 -0.009981 -0.019179 0.000055 0.016279 35O 1dx2y2 -0.007351 -0.010120 0.010280 0.014727 0.012265 0.007806 35O 1dxy -0.018247 -0.019604 -0.010935 0.020149 0.013066 0.026374 35O 2dz2 -0.168760 -0.077689 0.086398 0.258408 0.249606 0.002023 35O 2dxz 0.028001 -0.074137 0.071590 -0.149933 -0.172415 -0.033684 35O 2dyz 0.028018 -0.073599 0.080799 -0.106641 -0.093138 -0.005983 35O 2dx2y2 0.218146 0.081569 -0.121819 -0.297032 -0.294899 0.047948 35O 2dxy 0.174744 -0.020709 0.013556 -0.393167 -0.397620 0.033560 35O 1f0 -0.021828 -0.027815 0.011793 -0.011143 -0.030318 0.023353 35O 1f+1 0.036193 0.023256 -0.014183 -0.010140 -0.012174 -0.010418 35O 1f-1 0.052599 0.019154 0.052224 -0.011661 -0.004277 -0.015222 35O 1f+2 -0.007959 0.006033 -0.036579 0.041724 0.036615 0.019765 35O 1f-2 -0.003872 0.003982 -0.008063 0.033833 0.022699 0.003447 35O 1f+3 -0.002884 -0.010470 -0.017222 -0.009629 -0.013587 0.008766 35O 1f-3 -0.015375 -0.031381 -0.007296 -0.050181 -0.050599 0.014932 576 577 578 579 580 581 4.51967 4.54732 4.54983 4.56338 4.56860 4.57134 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000554 -0.034292 -0.007853 0.003568 0.005010 0.014973 0Cu 2s -0.000674 -0.038960 -0.010673 0.003609 0.005086 0.015940 0Cu 3s -0.008753 -0.536821 -0.125540 0.055161 0.077488 0.232637 0Cu 4s 0.014312 0.869793 0.246769 -0.081084 -0.113929 -0.367759 0Cu 5s -0.024251 -1.438878 -1.021799 0.042262 0.039410 0.622687 0Cu 6s 0.010955 -0.076288 0.113555 -0.037947 -0.061912 -0.151093 0Cu 1pz -0.008329 0.002114 -0.000666 -0.010050 0.001201 -0.003628 0Cu 1px -0.003841 -0.007364 0.003018 -0.003211 0.001485 0.010400 0Cu 1py -0.002391 0.001653 -0.003631 0.006598 0.012132 0.000880 0Cu 2pz 0.036346 -0.008786 0.003486 0.041500 -0.004748 0.015878 0Cu 2px 0.016740 0.030810 -0.014697 0.013086 -0.006280 -0.044438 0Cu 2py 0.009500 -0.006664 0.014963 -0.027043 -0.049786 -0.003975 0Cu 3pz -0.084984 0.017445 -0.012151 -0.088386 0.010614 -0.037874 0Cu 3px -0.039704 -0.062135 0.044865 -0.028997 0.011322 0.106148 0Cu 3py -0.017090 0.014969 -0.030559 0.057568 0.105124 0.010760 0Cu 1dz2 0.034447 -0.042970 -0.035468 0.073279 -0.041304 -0.013768 0Cu 1dxz -0.078608 -0.061679 -0.049100 -0.060443 0.016761 0.005482 0Cu 1dyz -0.030423 -0.017427 -0.011350 0.046921 -0.078674 0.001153 0Cu 1dx2y2 -0.019781 0.079389 0.069773 -0.015832 -0.035391 0.021387 0Cu 1dxy -0.028710 0.065140 0.028617 0.069899 0.061920 0.010572 0Cu 2dz2 -0.072017 0.096303 0.074872 -0.157690 0.085936 0.029642 0Cu 2dxz 0.165734 0.137569 0.102069 0.123886 -0.038726 -0.011284 0Cu 2dyz 0.067428 0.037988 0.024968 -0.108049 0.169936 -0.006830 0Cu 2dx2y2 0.042441 -0.178769 -0.145492 0.034670 0.079685 -0.048570 0Cu 2dxy 0.060815 -0.142136 -0.060156 -0.146921 -0.122373 -0.024824 0Cu 3dz2 0.070834 -0.207866 -0.121124 0.248889 -0.120754 -0.093058 0Cu 3dxz -0.194961 -0.281060 -0.163462 -0.187761 0.098375 0.055137 0Cu 3dyz -0.103092 -0.078725 -0.039588 0.143013 -0.262289 -0.022412 0Cu 3dx2y2 -0.044685 0.380754 0.228365 -0.093116 -0.162469 0.091346 0Cu 3dxy -0.097299 0.282953 0.129883 0.229454 0.200657 0.025730 0Cu 4pz 0.017197 0.021058 -0.023543 0.453608 -0.163839 -0.002755 0Cu 4px 0.031775 -0.078756 0.104762 0.281421 0.130150 -0.432617 0Cu 4py 0.091791 -0.193119 0.098392 -0.393749 -0.656067 -0.009356 0Cu 4dz2 -0.188644 -0.085090 -0.369305 0.283418 -0.201438 0.031295 0Cu 4dxz 0.156009 -0.055061 -0.445642 -0.333039 0.065350 0.231443 0Cu 4dyz -0.173702 -0.077751 -0.194530 0.242664 -0.382641 0.326806 0Cu 4dx2y2 0.079386 0.096017 0.717232 -0.034401 -0.004278 0.023894 0Cu 4dxy -0.173898 0.254055 0.399087 0.429783 0.428528 0.087883 0Cu 1f0 0.003677 0.004308 0.007480 0.007532 0.004484 0.001998 0Cu 1f+1 0.004953 -0.002598 -0.007305 0.000164 -0.001713 -0.007167 0Cu 1f-1 -0.001312 -0.000777 -0.005451 0.000851 0.001051 0.000634 0Cu 1f+2 -0.000078 -0.003584 -0.013342 0.000992 -0.001509 0.005482 0Cu 1f-2 -0.001550 -0.003255 -0.007394 -0.005459 0.002115 -0.005523 0Cu 1f+3 -0.000689 -0.003747 -0.012989 -0.002543 -0.003683 -0.002123 0Cu 1f-3 0.003369 -0.006232 -0.012057 0.001044 -0.006560 -0.000464 1Cu 1s 0.000626 -0.015825 0.030314 0.000954 -0.001987 -0.014203 1Cu 2s 0.000574 -0.016754 0.035539 0.000904 -0.002606 -0.014838 1Cu 3s 0.009559 -0.245922 0.476182 0.014674 -0.031617 -0.220224 1Cu 4s -0.014683 0.366634 -0.798327 -0.018118 0.062325 0.343404 1Cu 5s 0.023471 -0.152420 1.684867 -0.053365 -0.293094 -0.515349 1Cu 6s 0.013061 -0.142305 -0.007222 -0.008497 -0.009526 0.158523 1Cu 1pz 0.006710 -0.002318 0.000421 0.009644 -0.002947 -0.005651 1Cu 1px 0.002832 0.006689 -0.003511 0.005094 0.001862 0.009001 1Cu 1py 0.002090 -0.004463 -0.002081 -0.006323 -0.011367 0.002423 1Cu 2pz -0.029376 0.010249 -0.001221 -0.039798 0.012251 0.024172 1Cu 2px -0.012388 -0.029552 0.013301 -0.021183 -0.007876 -0.038539 1Cu 2py -0.008301 0.018343 0.008734 0.025851 0.046571 -0.010228 1Cu 3pz 0.069120 -0.025040 -0.001984 0.084540 -0.027828 -0.055037 1Cu 3px 0.029472 0.071043 -0.016112 0.048435 0.021334 0.091636 1Cu 3py 0.014922 -0.038693 -0.016990 -0.054517 -0.098177 0.023683 1Cu 1dz2 0.033076 -0.005839 0.046026 0.074943 -0.038243 0.024855 1Cu 1dxz -0.074583 -0.000288 0.083395 -0.056407 0.012439 0.012641 1Cu 1dyz -0.025008 -0.008537 0.010243 0.045621 -0.073397 0.035914 1Cu 1dx2y2 -0.016726 -0.002297 -0.106285 -0.020543 -0.034163 -0.012100 1Cu 1dxy -0.026740 0.023403 -0.062344 0.066962 0.064773 -0.010437 1Cu 2dz2 -0.069757 0.016259 -0.101571 -0.161661 0.079713 -0.053853 1Cu 2dxz 0.158067 0.006561 -0.181085 0.115141 -0.029221 -0.025087 1Cu 2dyz 0.055794 0.019127 -0.022451 -0.106085 0.160378 -0.074908 1Cu 2dx2y2 0.036251 -0.003521 0.232538 0.044845 0.077585 0.027215 1Cu 2dxy 0.056715 -0.052126 0.135750 -0.140604 -0.128186 0.021692 1Cu 3dz2 0.081299 -0.056272 0.208403 0.252875 -0.098450 0.118698 1Cu 3dxz -0.203631 -0.052213 0.336532 -0.171483 0.066688 -0.001326 1Cu 3dyz -0.085203 -0.040560 0.051460 0.136816 -0.235194 0.141663 1Cu 3dx2y2 -0.040940 0.069057 -0.444005 -0.109283 -0.158491 -0.048672 1Cu 3dxy -0.095586 0.093514 -0.284682 0.214128 0.221865 -0.027972 1Cu 4pz 0.006224 -0.020779 0.027439 -0.433667 0.187074 0.098142 1Cu 4px -0.007512 0.133077 -0.017344 -0.343521 -0.264084 -0.315696 1Cu 4py -0.082678 0.219678 -0.060349 0.376376 0.643286 -0.115627 1Cu 4dz2 -0.106391 0.207642 0.276373 0.297239 -0.253238 0.030863 1Cu 4dxz 0.063949 0.291188 0.318799 -0.325918 -0.029331 -0.124718 1Cu 4dyz -0.135206 0.051501 0.153085 0.295714 -0.520801 -0.092588 1Cu 4dx2y2 0.042175 -0.480178 -0.507592 -0.017001 0.036933 -0.026264 1Cu 4dxy -0.181600 -0.139569 -0.423082 0.441189 0.416105 -0.117910 1Cu 1f0 -0.004312 0.002732 0.007790 -0.007526 -0.004134 0.003293 1Cu 1f+1 -0.006617 -0.003960 -0.005929 0.000084 -0.000497 -0.006379 1Cu 1f-1 -0.001032 -0.003656 -0.004101 -0.001257 -0.000523 -0.000882 1Cu 1f+2 0.002472 -0.007284 -0.011118 -0.002092 0.004555 0.003857 1Cu 1f-2 0.002052 -0.003682 -0.007025 0.005701 -0.003600 -0.003725 1Cu 1f+3 -0.000600 -0.007407 -0.010794 0.002284 0.003464 -0.004144 1Cu 1f-3 -0.003488 -0.004305 -0.011446 -0.002018 0.007810 -0.002736 2C 1s -0.002569 -0.010456 0.003400 0.009385 -0.006126 0.005114 2C 2s -0.002429 -0.014294 0.000293 0.010703 -0.003098 -0.004064 2C 3s -0.047631 -0.107006 0.215309 0.162555 -0.289659 0.503159 2C 4s 0.103445 0.885438 -0.504253 -0.817028 0.592877 -0.438741 2C 5s -0.812460 -2.273559 1.373615 2.336166 -2.294700 2.825085 2C 1pz -0.002839 0.035592 0.027773 -0.023236 -0.019993 0.068330 2C 1px 0.031937 0.003593 -0.014172 -0.003297 0.007941 0.012383 2C 1py 0.008129 0.012159 0.007437 -0.008468 0.002220 0.015931 2C 2pz 0.022450 -0.613644 0.429436 0.870657 -1.201907 2.134803 2C 2px -1.609223 0.292500 0.605784 -0.223422 -0.076688 0.636984 2C 2py -0.617784 -0.684507 0.677838 0.517794 -0.834573 1.697106 2C 3pz -0.152503 -0.309379 0.166517 0.297714 -0.239247 0.172758 2C 3px 0.163847 -0.237596 -0.139075 0.192692 -0.042586 -0.042963 2C 3py 0.011107 0.020064 0.020385 0.103014 -0.157872 0.202037 2C 1dz2 -0.127770 -0.123037 0.121591 0.085501 -0.096847 0.222217 2C 1dxz 0.142078 -0.148046 0.000362 0.105006 -0.085857 0.047904 2C 1dyz -0.161649 -0.041347 0.122196 0.076231 -0.135016 0.302656 2C 1dx2y2 -0.099473 0.105062 0.015652 -0.080433 0.052307 -0.043007 2C 1dxy 0.328765 -0.050526 -0.115553 0.077059 -0.072855 0.000267 2C 2dz2 -0.121833 -0.259301 0.248123 0.217732 -0.331994 0.685449 2C 2dxz 0.045533 -0.216137 0.119550 0.145289 -0.271029 0.441084 2C 2dyz -0.460678 -0.088264 0.270874 0.207192 -0.360193 0.764189 2C 2dx2y2 -0.361430 0.118823 0.016773 -0.142962 0.252470 -0.395917 2C 2dxy 0.683166 -0.170253 -0.294496 0.251123 -0.131102 -0.112929 2C 1f0 -0.339199 0.126221 0.102692 -0.165359 0.130664 0.011333 2C 1f+1 0.277841 -0.011789 -0.062963 0.084915 -0.146145 0.100359 2C 1f-1 0.123762 0.052902 -0.118125 -0.096046 0.141989 -0.213470 2C 1f+2 0.190646 -0.157658 -0.021637 0.097395 -0.044082 -0.045607 2C 1f-2 0.172130 0.149033 -0.177848 -0.190797 0.202842 -0.443840 2C 1f+3 -0.192694 -0.203812 0.191804 0.182227 -0.246669 0.419753 2C 1f-3 -0.027826 0.289704 -0.137983 -0.233355 0.220471 -0.279315 3C 1s -0.000347 -0.010795 0.004540 -0.008812 0.007397 0.000853 3C 2s -0.002995 -0.010075 0.012240 -0.005168 0.009131 -0.004900 3C 3s 0.085329 -0.306512 -0.212740 -0.367266 0.092190 0.268373 3C 4s -0.098699 1.119329 -0.129193 0.842626 -0.569259 -0.151454 3C 5s 0.379198 -2.920405 0.236111 -3.004224 1.700707 1.310676 3C 1pz 0.000274 0.001198 -0.014659 0.004688 -0.004868 0.009253 3C 1px 0.028944 -0.009972 -0.034821 -0.018216 -0.011619 0.015492 3C 1py -0.011295 0.000375 0.062748 0.013712 0.020551 -0.042362 3C 2pz 0.352004 -0.989667 -0.308584 -0.917072 0.553645 0.658902 3C 2px -0.800190 -0.530816 0.416121 -0.850717 -0.098430 0.692509 3C 2py -0.409686 1.016315 0.629379 1.377331 -0.631861 -0.921533 3C 3pz -0.020932 -0.022602 -0.041819 -0.175728 -0.003966 0.139878 3C 3px 0.151667 -0.067773 -0.221382 -0.058166 0.124939 0.023713 3C 3py 0.013724 0.347967 -0.230222 0.335548 -0.239938 -0.051795 3C 1dz2 -0.133935 0.045698 0.109369 0.003893 -0.066070 -0.010621 3C 1dxz 0.158354 -0.090834 -0.096219 -0.015400 0.106877 -0.012676 3C 1dyz -0.006245 0.109123 0.067604 0.174331 -0.036643 -0.118592 3C 1dx2y2 0.096116 0.207988 -0.105719 0.195565 -0.052335 -0.128087 3C 1dxy -0.072014 0.107802 0.059032 0.079676 -0.086030 -0.048614 3C 2dz2 -0.287920 0.121038 0.131065 -0.043126 -0.243957 0.105551 3C 2dxz 0.351688 -0.184429 -0.359391 -0.094484 0.238314 0.097858 3C 2dyz -0.062409 0.248178 0.120236 0.427863 -0.153699 -0.212131 3C 2dx2y2 0.133010 0.468358 -0.009365 0.605418 -0.051493 -0.534076 3C 2dxy 0.023321 0.231117 0.110145 0.286234 -0.141497 -0.222559 3C 1f0 0.122415 0.053853 -0.133666 0.043193 0.044816 -0.040881 3C 1f+1 -0.092535 0.414099 0.025669 0.330221 -0.252889 -0.184200 3C 1f-1 -0.051728 0.130176 0.079338 0.182991 -0.072303 -0.071101 3C 1f+2 0.118039 -0.303720 -0.136207 -0.291242 0.211060 0.147026 3C 1f-2 -0.016074 -0.057257 0.058161 -0.029562 -0.004189 0.010543 3C 1f+3 0.199714 0.213753 -0.166799 0.310163 0.037709 -0.166966 3C 1f-3 0.056031 0.083573 0.038080 0.224890 0.062150 -0.177274 4C 1s -0.001273 -0.018621 -0.003333 0.007758 0.009875 -0.025550 4C 2s 0.000639 -0.037020 -0.011073 0.011599 0.029201 -0.069500 4C 3s -0.273399 -0.825796 0.070465 0.816080 -0.209527 -0.170468 4C 4s 1.378179 5.076047 0.044466 -4.486729 0.474742 2.601430 4C 5s 0.543897 1.150087 -0.348190 -1.822898 1.494406 -1.096695 4C 1pz 0.030305 0.082954 -0.073407 -0.057823 0.082605 -0.181525 4C 1px 0.008532 0.028066 0.012163 -0.010378 0.003997 -0.042911 4C 1py 0.018261 0.045625 -0.041494 -0.028904 0.039084 -0.087862 4C 2pz -0.466957 1.199332 1.699648 -0.292792 -2.236217 3.477532 4C 2px 1.048381 -0.641821 -3.156372 -1.072495 3.279770 0.354948 4C 2py 0.146706 0.500243 -0.181509 -0.640009 -0.005754 2.075709 4C 3pz -0.089411 -0.777746 0.287067 0.465537 -0.456691 0.448833 4C 3px -0.110150 0.125024 0.412095 -0.062038 0.122953 0.101519 4C 3py -0.129089 -0.545544 0.355075 0.321688 -0.218012 0.241545 4C 1dz2 -0.123931 -0.050567 0.145912 0.081338 -0.119287 -0.025092 4C 1dxz 0.181189 -0.235886 -0.221050 0.085974 0.236888 -0.191029 4C 1dyz -0.010886 0.071684 0.026681 -0.006082 -0.040665 0.102631 4C 1dx2y2 0.025006 0.254940 -0.000859 -0.168297 -0.043900 0.238886 4C 1dxy 0.203858 0.081487 -0.170014 -0.109075 0.090674 0.108198 4C 2dz2 -0.040244 -0.099121 0.370559 0.253858 -0.172790 -0.974518 4C 2dxz 0.103839 -0.763259 -1.118099 -0.000196 1.297464 -0.976118 4C 2dyz 0.268028 0.239927 -0.239464 -0.353379 0.400551 -0.811334 4C 2dx2y2 0.193539 0.738844 0.143503 -0.554089 -0.359311 1.314037 4C 2dxy -0.003489 0.282648 -0.651320 -0.597136 0.797059 0.335666 4C 1f0 0.159509 -0.152772 -0.102099 0.141096 -0.061802 -0.078425 4C 1f+1 -0.225884 -0.148818 0.047048 0.111412 0.097292 -0.094490 4C 1f-1 -0.005316 -0.107426 0.168917 0.147463 -0.234752 0.200909 4C 1f+2 -0.102950 0.303080 0.184109 -0.149811 -0.115737 0.101059 4C 1f-2 -0.265673 -0.013160 -0.008693 -0.068962 0.181831 0.173735 4C 1f+3 -0.269555 0.130857 0.231862 -0.051991 -0.070544 0.080832 4C 1f-3 -0.153745 -0.135088 0.239665 0.214455 -0.193526 -0.094985 5C 1s -0.004282 -0.007541 0.023030 0.009385 0.008320 -0.016862 5C 2s -0.011347 -0.009434 0.053709 0.030247 0.013926 -0.042709 5C 3s 0.002509 -0.632954 0.648421 -0.421723 0.717270 -0.321229 5C 4s 0.331444 3.347352 -4.672130 1.519941 -3.983127 2.713244 5C 5s -0.270984 1.296989 -0.368855 2.058910 -1.184827 -0.135027 5C 1pz -0.007452 0.055276 -0.003254 0.043837 -0.021688 -0.051320 5C 1px 0.002462 0.056274 0.029612 0.048760 -0.006562 -0.042190 5C 1py 0.012717 -0.127734 -0.023842 -0.104139 0.046000 0.075722 5C 2pz -0.506128 0.696293 -0.131784 0.785039 0.611266 0.587909 5C 2px 2.311688 -2.347963 -3.862401 -4.755219 -3.354531 2.790307 5C 2py 0.101648 -0.303241 1.363438 0.245439 -0.033712 -1.548458 5C 3pz 0.021487 -0.552834 0.140629 -0.188061 0.360733 0.115452 5C 3px 0.005039 -0.281641 0.522329 -0.498266 -0.084296 0.306391 5C 3py 0.003083 0.777509 -0.156291 0.397922 -0.389108 -0.337165 5C 1dz2 -0.110290 -0.035748 0.253093 0.112265 0.150143 -0.152641 5C 1dxz 0.104033 -0.162959 0.044881 -0.102387 0.018138 -0.064934 5C 1dyz 0.072609 -0.115592 0.060745 -0.052232 -0.010471 -0.055019 5C 1dx2y2 0.175756 0.067934 -0.369251 -0.150160 -0.245173 0.196071 5C 1dxy -0.202905 0.175977 0.156266 0.250894 0.100476 -0.057728 5C 2dz2 -0.203808 -0.031472 0.809884 0.434253 0.712639 -0.595092 5C 2dxz 0.120600 -0.446730 0.276907 -0.389438 -0.187221 -0.308113 5C 2dyz 0.285830 -0.811890 -0.280544 -1.070465 -0.038434 0.361967 5C 2dx2y2 0.470530 -0.289756 -1.642969 -1.288854 -1.004048 1.358368 5C 2dxy -0.385527 0.570459 0.439204 0.827603 0.859043 -0.084864 5C 1f0 0.108418 -0.075168 -0.084031 -0.089149 -0.071486 -0.056145 5C 1f+1 -0.107458 -0.006435 0.320140 0.147388 0.252817 -0.168712 5C 1f-1 0.005668 -0.043118 -0.065828 -0.164198 -0.129751 0.068932 5C 1f+2 -0.172823 0.154750 0.171872 0.063240 -0.125578 -0.031704 5C 1f-2 -0.110534 0.335261 0.055239 0.412391 0.117065 -0.124146 5C 1f+3 -0.195821 -0.107316 0.349526 -0.051334 0.171500 -0.073679 5C 1f-3 -0.113991 0.088163 -0.081761 -0.129451 -0.272602 0.219737 6C 1s -0.001334 -0.020813 -0.008048 0.006986 0.015963 0.012139 6C 2s -0.005971 -0.043151 -0.025706 0.023976 0.034321 0.033942 6C 3s 0.176911 -0.846303 0.165061 -0.451633 0.786622 -0.047400 6C 4s -0.742864 5.337093 -0.097404 1.835593 -4.847062 -0.606231 6C 5s -0.528408 1.081820 -0.911145 1.999379 -0.942394 0.754593 6C 1pz 0.010291 -0.041410 0.041490 -0.037190 -0.002936 -0.055774 6C 1px 0.002370 -0.016691 0.064329 -0.043955 -0.017037 -0.041004 6C 1py -0.026934 0.070326 -0.117394 0.090510 -0.000210 0.086694 6C 2pz 0.617954 -0.460280 0.464089 -0.911986 -0.329244 0.700502 6C 2px -2.295612 -1.256024 -4.152865 4.551245 4.654746 1.388322 6C 2py -0.227210 1.053985 0.579494 0.022494 -0.720993 -1.354846 6C 3pz -0.051390 0.455756 -0.380111 0.171297 -0.286321 0.232863 6C 3px -0.059346 0.589351 0.105211 0.477318 0.181154 0.285752 6C 3py 0.094531 -0.613112 0.552609 -0.359835 0.228608 -0.451553 6C 1dz2 -0.085963 -0.201958 -0.122869 0.091291 0.218225 0.078611 6C 1dxz 0.125945 -0.125932 0.109116 -0.110538 0.037068 0.043008 6C 1dyz 0.098369 -0.111946 0.057122 -0.062298 0.011865 0.052478 6C 1dx2y2 0.137506 0.305800 0.167521 -0.126891 -0.332663 -0.078241 6C 1dxy -0.210475 -0.007040 -0.239812 0.245073 0.134716 0.014841 6C 2dz2 -0.102717 -0.579426 -0.428782 0.383226 0.949319 0.258831 6C 2dxz 0.212722 -0.450803 0.176577 -0.471342 -0.045678 0.313250 6C 2dyz 0.380012 -0.319192 0.837104 -1.037114 -0.264665 -0.377558 6C 2dx2y2 0.379697 0.948871 1.204173 -1.144176 -1.625744 -0.871182 6C 2dxy -0.414797 0.021919 -0.691837 0.875466 0.872979 -0.200696 6C 1f0 -0.110074 -0.024894 -0.116944 0.098694 0.050387 -0.075710 6C 1f+1 0.089062 0.233891 0.185417 -0.132959 -0.324238 -0.053420 6C 1f-1 -0.013016 -0.017897 -0.065246 0.165860 0.155217 0.026830 6C 1f+2 0.179635 0.029772 0.246888 -0.037488 0.078738 -0.065028 6C 1f-2 0.144120 -0.174190 0.297732 -0.416500 -0.182150 -0.094668 6C 1f+3 0.153985 0.324252 0.126570 0.068334 -0.206303 0.018541 6C 1f-3 0.144306 -0.095944 0.046841 0.124006 0.337549 0.105023 7C 1s 0.006811 -0.008354 0.018020 0.007455 0.015698 0.021448 7C 2s 0.016904 -0.012629 0.040784 0.010966 0.044054 0.055478 7C 3s 0.085996 -0.574708 0.526303 0.802547 -0.100276 0.384129 7C 4s -0.971740 3.108530 -3.725860 -4.406000 -0.460362 -3.400590 7C 5s 0.107981 1.093201 -0.359720 -1.847939 1.628943 0.155242 7C 1pz -0.008621 -0.113799 -0.004023 0.059556 -0.114608 -0.125927 7C 1px -0.004679 -0.009685 0.024888 0.009952 -0.015266 -0.030569 7C 1py -0.003575 -0.062328 -0.002601 0.027804 -0.051824 -0.058977 7C 2pz 0.799870 0.651544 2.261669 0.201339 2.929143 2.938055 7C 2px -1.019198 -2.138328 -2.542698 1.290269 -3.147461 0.022987 7C 2py 0.039536 -0.453535 0.386915 0.682155 0.421182 1.658858 7C 3pz -0.135719 0.761367 -0.282103 -0.494349 0.526995 0.209868 7C 3px 0.123907 0.201758 0.369357 0.101980 -0.175639 0.034394 7C 3py -0.069094 0.632305 -0.104340 -0.319111 0.229446 0.069202 7C 1dz2 -0.103331 -0.146643 -0.053845 0.086903 -0.111099 0.030138 7C 1dxz 0.247263 0.026731 0.319592 0.074534 0.278336 0.187787 7C 1dyz -0.060798 0.019086 -0.077162 -0.003333 -0.064924 -0.082666 7C 1dx2y2 -0.066506 0.156309 -0.200847 -0.166889 -0.103869 -0.227499 7C 1dxy 0.145509 0.179401 0.031148 -0.115149 0.058432 -0.093187 7C 2dz2 0.051058 -0.347616 -0.104224 0.283671 0.028701 0.697029 7C 2dxz 0.321858 0.433914 1.388774 -0.069409 1.486560 0.931107 7C 2dyz 0.159376 0.352424 0.065754 -0.348624 0.524811 0.514829 7C 2dx2y2 -0.109639 0.326469 -0.726663 -0.537922 -0.660696 -1.148141 7C 2dxy -0.165610 0.707969 0.243674 -0.641241 0.677909 -0.310101 7C 1f0 -0.176621 0.030499 -0.158190 -0.148741 0.044259 -0.083513 7C 1f+1 0.173274 0.117130 -0.102418 -0.099386 -0.132309 -0.127020 7C 1f-1 -0.032954 0.209341 0.061340 -0.156140 0.260478 0.136867 7C 1f+2 0.181774 -0.051591 0.331767 0.140187 0.143038 0.135172 7C 1f-2 0.254244 -0.013431 -0.028328 0.088384 -0.147984 0.108275 7C 1f+3 0.278105 0.085919 0.228521 0.052762 0.079853 0.083553 7C 1f-3 0.095438 0.273231 0.058364 -0.220566 0.154189 -0.106833 8C 1s 0.001819 -0.010175 0.006244 -0.008537 0.006166 -0.004133 8C 2s 0.000659 -0.015059 0.001015 -0.005805 0.010642 0.000286 8C 3s 0.080827 -0.051987 0.378248 -0.322903 -0.051294 -0.282077 8C 4s -0.170880 0.800283 -0.825925 0.801591 -0.449756 0.369385 8C 5s 0.745322 -2.081369 2.309606 -2.790680 0.891322 -1.986745 8C 1pz 0.007255 -0.010586 -0.006878 -0.006142 0.008319 0.005625 8C 1px -0.024603 -0.019601 -0.030119 0.015314 0.020074 0.007417 8C 1py 0.000602 0.043319 0.036779 -0.007013 -0.039427 -0.027779 8C 2pz -0.492651 0.445784 -1.027571 0.787248 -0.142555 0.800277 8C 2px 0.686724 0.721626 -0.105520 0.825665 0.387876 0.713106 8C 2py 0.552441 -0.231012 1.274452 -1.212424 0.052976 -1.131302 8C 3pz 0.009269 -0.015019 -0.048945 0.161901 0.066710 0.148326 8C 3px -0.151191 -0.123746 -0.209745 0.045342 -0.093799 0.047034 8C 3py 0.047292 -0.391634 0.152442 -0.327304 0.197591 -0.163806 8C 1dz2 -0.130165 -0.054703 -0.114259 -0.009371 -0.044877 0.022506 8C 1dxz 0.167155 0.020883 0.148365 0.001034 0.090881 -0.014365 8C 1dyz -0.014863 0.027301 -0.130805 0.159555 0.031745 0.133449 8C 1dx2y2 0.062136 0.222221 -0.094854 0.186311 0.007034 0.150473 8C 1dxy -0.082499 0.028854 -0.132144 0.064265 -0.046412 0.075313 8C 2dz2 -0.285709 -0.034717 -0.208342 -0.058713 -0.246174 -0.034987 8C 2dxz 0.369687 0.158621 0.408422 -0.039367 0.144159 -0.134599 8C 2dyz -0.117527 0.080842 -0.288289 0.395836 -0.010238 0.285993 8C 2dx2y2 0.072855 0.349693 -0.358163 0.545099 0.202424 0.534462 8C 2dxy -0.011339 0.086539 -0.262918 0.255174 -0.008826 0.274979 8C 1f0 -0.100348 -0.146497 -0.042547 -0.057550 -0.049358 -0.040254 8C 1f+1 0.140031 -0.249725 0.358237 -0.284214 0.133409 -0.257185 8C 1f-1 0.075521 -0.025818 0.165317 -0.171229 0.021582 -0.100217 8C 1f+2 -0.143480 0.102531 -0.348725 0.261838 -0.104566 0.226008 8C 1f-2 0.010154 0.082257 -0.015330 0.038997 -0.000074 0.010234 8C 1f+3 -0.164702 -0.274280 0.044424 -0.304096 -0.101980 -0.170440 8C 1f-3 -0.056608 -0.041755 0.081688 -0.217578 -0.141907 -0.158522 9C 1s 0.000978 -0.009640 0.004245 0.009441 -0.006523 -0.000697 9C 2s 0.005230 -0.009186 0.009844 0.010621 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-0.007213 0.007609 0.003324 -0.030954 -0.012517 -0.015595 34O 1f+1 -0.022185 -0.059159 -0.037542 0.028158 0.045718 0.015946 34O 1f-1 0.032994 0.031847 0.009660 0.015565 -0.015258 -0.003954 34O 1f+2 0.005484 0.019951 0.007872 0.020950 0.038652 -0.001887 34O 1f-2 0.001606 -0.019664 -0.015593 0.033628 0.021458 0.029649 34O 1f+3 -0.021599 -0.001217 -0.053303 0.066947 0.059827 0.032419 34O 1f-3 0.027678 0.069648 0.020202 0.024221 -0.017388 -0.000809 35O 1s 0.005352 -0.010571 0.004289 0.007587 0.001782 0.012753 35O 2s 0.014438 -0.047919 0.012567 0.033680 0.001894 0.049990 35O 3s -0.052182 0.698908 -0.081585 -0.505365 0.096664 -0.592188 35O 4s -0.108352 -2.282880 0.025064 1.662143 -0.594234 1.653799 35O 5s 0.109918 -1.111198 -0.578890 1.757354 -1.409891 1.316226 35O 1pz 0.023453 0.046314 -0.047573 -0.045938 -0.016859 -0.036563 35O 1px -0.051445 0.181382 -0.043550 -0.179010 0.054279 -0.185554 35O 1py 0.032915 0.094310 -0.040843 -0.061649 0.018396 -0.099522 35O 2pz -0.203168 -0.202829 0.097600 0.190358 0.062117 0.212338 35O 2px -0.016107 -1.371160 -0.033019 1.254315 -0.639100 1.031653 35O 2py -0.253359 -0.632021 0.035134 0.485603 -0.221640 0.550563 35O 3pz 0.102017 -0.139035 0.484550 0.038164 0.087635 0.030726 35O 3px 0.006974 -0.512469 0.158101 0.859272 -0.796972 0.587707 35O 3py 0.010292 -0.345274 0.327277 0.517346 -0.147060 0.256601 35O 1dz2 -0.014320 -0.015079 -0.007032 0.019628 -0.008371 0.016782 35O 1dxz 0.031906 0.011741 0.000508 -0.003562 0.000469 -0.002217 35O 1dyz 0.033252 0.011400 0.016964 0.008916 -0.002529 0.013378 35O 1dx2y2 0.002497 0.017648 0.011639 -0.017876 0.017682 0.000702 35O 1dxy 0.020554 0.018840 0.011595 -0.007883 0.014684 -0.002951 35O 2dz2 0.021629 0.237740 -0.032402 -0.226131 0.110619 -0.168190 35O 2dxz -0.148539 -0.101228 -0.042525 0.004413 0.050995 0.038543 35O 2dyz -0.055750 -0.029379 -0.041790 -0.003246 0.040316 0.038056 35O 2dx2y2 0.068308 -0.288699 0.052586 0.294731 -0.205598 0.198029 35O 2dxy -0.147537 -0.323402 -0.011574 0.251057 -0.077412 0.248062 35O 1f0 -0.018881 -0.022128 0.012722 -0.008196 -0.000414 0.015279 35O 1f+1 0.004241 -0.003980 -0.016723 0.023298 -0.026070 0.003248 35O 1f-1 -0.028032 -0.006492 -0.002411 -0.012494 0.043439 0.034074 35O 1f+2 0.058682 0.021415 0.024777 -0.009151 0.009485 0.038838 35O 1f-2 0.013855 0.015474 -0.029193 -0.018121 -0.055482 -0.039861 35O 1f+3 0.026301 -0.019199 0.004033 0.020687 -0.019284 0.006465 35O 1f-3 -0.013259 -0.038404 0.018707 0.020156 0.012625 0.051722 582 583 584 585 586 587 4.57598 4.57824 4.58258 4.58494 4.62463 4.66597 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.058480 -0.013737 0.011806 -0.013126 -0.000199 -0.000977 0Cu 2s -0.062164 -0.016079 0.014453 -0.015900 -0.000160 -0.001104 0Cu 3s -0.908460 -0.215784 0.186433 -0.206976 -0.003019 -0.015280 0Cu 4s 1.434074 0.360710 -0.323393 0.358049 0.003755 0.024937 0Cu 5s -2.331465 -0.848819 0.962598 -0.854106 0.005318 -0.034689 0Cu 6s 0.557260 0.125551 -0.140479 0.075010 0.011172 0.021893 0Cu 1pz 0.011616 -0.006723 -0.009654 -0.002265 -0.001093 -0.002256 0Cu 1px -0.035741 -0.007823 -0.000897 -0.000325 -0.001091 -0.001101 0Cu 1py -0.007134 -0.008981 0.003303 0.001837 -0.000709 -0.000100 0Cu 2pz -0.049526 0.026993 0.039575 0.010031 0.004373 0.009737 0Cu 2px 0.153005 0.033075 0.003188 -0.000170 0.004586 0.004704 0Cu 2py 0.030961 0.036973 -0.013293 -0.007757 0.003031 0.000409 0Cu 3pz 0.116904 -0.054851 -0.085682 -0.026810 -0.009953 -0.024463 0Cu 3px -0.362851 -0.077908 -0.001753 0.012782 -0.010939 -0.011412 0Cu 3py -0.075967 -0.080739 0.029846 0.017969 -0.006796 -0.000710 0Cu 1dz2 0.032623 -0.002802 0.033543 -0.022919 0.004778 -0.034770 0Cu 1dxz 0.050104 -0.069289 -0.027481 -0.039645 0.004190 0.011825 0Cu 1dyz 0.010842 -0.030851 -0.047997 -0.011599 0.015056 -0.081736 0Cu 1dx2y2 -0.069007 0.028225 -0.070740 0.046997 0.004461 -0.007507 0Cu 1dxy -0.010651 -0.059812 -0.022666 0.027331 -0.001517 -0.033497 0Cu 2dz2 -0.071476 0.008433 -0.065381 0.051368 -0.013891 0.072596 0Cu 2dxz -0.108864 0.141541 0.057454 0.088517 -0.008281 -0.023308 0Cu 2dyz -0.025415 0.069511 0.107227 0.024273 -0.042907 0.173597 0Cu 2dx2y2 0.149481 -0.057338 0.145366 -0.106591 -0.010423 0.016758 0Cu 2dxy 0.024970 0.126811 0.049630 -0.057362 -0.000959 0.070802 0Cu 3dz2 0.101941 0.011621 0.128780 -0.108829 -0.056663 -0.231038 0Cu 3dxz 0.182945 -0.253747 -0.116765 -0.178542 0.011103 0.038952 0Cu 3dyz 0.038672 -0.091812 -0.160837 -0.042422 -0.151646 -0.587043 0Cu 3dx2y2 -0.232124 0.097413 -0.239278 0.227293 -0.021001 -0.074472 0Cu 3dxy -0.040722 -0.218855 -0.032433 0.094195 -0.082416 -0.232214 0Cu 4pz -0.456077 0.518754 0.656331 0.111114 0.124971 0.103698 0Cu 4px 1.240881 0.394913 0.002649 -0.011283 0.068165 0.044652 0Cu 4py 0.187794 0.559991 -0.379198 -0.100613 0.009618 -0.002877 0Cu 4dz2 -0.122057 -0.009573 0.333662 -0.126961 0.567054 0.645423 0Cu 4dxz -0.122686 -0.620967 -0.032314 -0.250704 -0.153014 -0.123606 0Cu 4dyz 0.031441 -0.133472 -0.351761 -0.025515 1.402303 1.736400 0Cu 4dx2y2 0.348828 0.334241 -0.747898 0.358748 0.142664 0.238631 0Cu 4dxy 0.191783 -0.271979 -0.149714 0.217166 0.528343 0.686103 0Cu 1f0 -0.005015 0.001703 -0.003864 0.006378 0.010920 0.012731 0Cu 1f+1 0.003135 -0.001963 0.008979 -0.005626 -0.014704 -0.011729 0Cu 1f-1 -0.000007 -0.006946 -0.003089 0.000816 0.015314 0.014000 0Cu 1f+2 0.006759 -0.003806 0.008762 -0.006123 0.013875 0.012211 0Cu 1f-2 0.001740 -0.000183 0.008047 -0.000486 -0.032700 -0.032997 0Cu 1f+3 0.006269 -0.007761 0.006821 -0.011488 0.001422 0.001176 0Cu 1f-3 0.005790 -0.003017 0.003387 -0.002153 0.020525 0.019709 1Cu 1s 0.060643 0.004578 -0.003491 0.019087 0.000676 0.001587 1Cu 2s 0.064808 0.004424 -0.003427 0.023504 0.000687 0.001840 1Cu 3s 0.942637 0.070370 -0.053757 0.301622 0.010454 0.024903 1Cu 4s -1.491623 -0.107092 0.080812 -0.525000 -0.016023 -0.040992 1Cu 5s 2.476203 0.078699 0.041651 1.424082 0.016978 0.080006 1Cu 6s -0.573171 -0.039723 -0.017726 -0.145349 0.000150 -0.026381 1Cu 1pz 0.010781 0.008408 0.008866 0.001391 0.001295 -0.002228 1Cu 1px -0.036781 0.000477 0.004476 -0.000363 0.000027 -0.001188 1Cu 1py -0.010070 0.007184 -0.002334 -0.002813 0.000513 -0.000161 1Cu 2pz -0.046234 -0.034001 -0.036539 -0.005319 -0.005253 0.009597 1Cu 2px 0.157500 -0.002089 -0.017747 0.000653 0.000022 0.005085 1Cu 2py 0.043029 -0.029443 0.009373 0.011147 -0.002178 0.000670 1Cu 3pz 0.110540 0.070523 0.081054 0.008688 0.012114 -0.024137 1Cu 3px -0.374158 0.007963 0.030722 0.004219 -0.000410 -0.012413 1Cu 3py -0.102048 0.063106 -0.020985 -0.023844 0.004675 -0.001360 1Cu 1dz2 -0.028033 0.008654 0.015619 0.046061 0.004008 0.037445 1Cu 1dxz -0.036601 -0.066317 -0.049787 0.040940 0.000761 -0.010653 1Cu 1dyz -0.004329 -0.025455 -0.049126 0.001110 0.017286 0.084184 1Cu 1dx2y2 0.058115 0.014052 -0.032746 -0.090472 0.008798 0.007032 1Cu 1dxy 0.031107 -0.064144 -0.012250 -0.015463 0.001083 0.034037 1Cu 2dz2 0.061068 -0.015645 -0.026753 -0.097863 -0.011974 -0.078366 1Cu 2dxz 0.081079 0.134826 0.106689 -0.088797 -0.000876 0.020840 1Cu 2dyz 0.010067 0.059842 0.109334 -0.001755 -0.047279 -0.178870 1Cu 2dx2y2 -0.127022 -0.026116 0.062592 0.193533 -0.020006 -0.015732 1Cu 2dxy -0.067867 0.135553 0.028013 0.032994 -0.006481 -0.071961 1Cu 3dz2 -0.088586 0.070720 0.054790 0.176928 -0.056449 0.243469 1Cu 3dxz -0.133993 -0.238809 -0.218073 0.168039 -0.002614 -0.033833 1Cu 3dyz -0.014336 -0.065505 -0.160975 -0.003995 -0.133042 0.603436 1Cu 3dx2y2 0.194770 0.023063 -0.073093 -0.360648 -0.001300 0.073253 1Cu 3dxy 0.114885 -0.217502 -0.007601 -0.025372 -0.068256 0.236860 1Cu 4pz -0.382079 -0.611070 -0.631551 -0.096870 -0.132169 0.110232 1Cu 4px 1.287427 -0.144665 -0.136671 0.058651 -0.031103 0.050949 1Cu 4py 0.367977 -0.455748 0.279447 0.323935 -0.004508 0.000367 1Cu 4dz2 0.132123 0.084482 0.184647 0.325868 0.537722 -0.661025 1Cu 4dxz 0.230644 -0.477968 -0.256220 0.388424 -0.150633 0.137098 1Cu 4dyz -0.027141 -0.260015 -0.348907 -0.043880 1.313878 -1.765437 1Cu 4dx2y2 -0.428482 -0.017126 -0.359157 -0.805629 0.144073 -0.259002 1Cu 4dxy -0.093419 -0.402214 -0.043913 -0.127558 0.500640 -0.703578 1Cu 1f0 -0.004841 0.000640 -0.000095 0.007541 -0.010869 0.013346 1Cu 1f+1 0.002433 -0.002099 -0.004689 -0.010007 0.014620 -0.012583 1Cu 1f-1 -0.001248 0.007600 0.003071 -0.000989 -0.014609 0.014251 1Cu 1f+2 0.005584 0.002950 -0.003338 -0.012278 -0.012652 0.012417 1Cu 1f-2 0.000824 -0.001788 -0.007138 -0.004091 0.031365 -0.033948 1Cu 1f+3 0.004885 0.003116 0.001316 -0.015871 -0.000781 0.001303 1Cu 1f-3 0.005465 0.003407 -0.001338 -0.006708 -0.019227 0.020303 2C 1s 0.002838 -0.006855 -0.002065 -0.001819 0.003273 0.000335 2C 2s 0.000062 -0.004883 -0.007560 -0.000443 0.009863 0.000080 2C 3s 0.194688 -0.256298 0.214072 -0.085856 -0.289215 0.047818 2C 4s -0.309235 0.526612 0.050467 -0.010574 0.084269 -0.429434 2C 5s 1.278343 -2.231278 0.547988 -0.899163 -2.178520 -0.140114 2C 1pz 0.018465 0.003547 0.047002 -0.002223 -0.065663 0.021680 2C 1px 0.013248 -0.033861 0.016036 -0.012470 -0.027102 -0.046444 2C 1py 0.005973 -0.003954 0.013837 -0.001060 -0.022209 -0.001576 2C 2pz 0.962561 -1.311893 0.823535 -0.720257 -0.513360 -0.581440 2C 2px -0.663052 -0.214836 -0.301193 0.125719 0.078728 0.330651 2C 2py 0.415845 -0.918294 0.452721 -0.495450 -0.538853 -0.256955 2C 3pz 0.090654 -0.212610 -0.070784 -0.044094 -0.346304 -0.028556 2C 3px 0.104488 -0.025695 0.077925 -0.091094 -0.007474 0.058154 2C 3py 0.117996 -0.135139 0.145408 -0.082943 -0.364400 0.002323 2C 1dz2 0.022838 -0.140945 0.030702 -0.059895 -0.044446 -0.002527 2C 1dxz 0.137689 -0.041314 0.057086 -0.065777 -0.019485 -0.071427 2C 1dyz 0.041527 -0.160043 0.061573 -0.051985 -0.073383 -0.017210 2C 1dx2y2 -0.081721 0.048977 -0.030492 0.042971 0.001631 0.036445 2C 1dxy 0.196955 -0.014574 0.116533 -0.070683 -0.045562 -0.098008 2C 2dz2 0.226622 -0.438254 0.224575 -0.210188 -0.280361 -0.204625 2C 2dxz 0.240583 -0.135839 0.272115 -0.180769 -0.285253 0.007133 2C 2dyz 0.065708 -0.461405 0.108541 -0.147195 -0.025540 -0.075662 2C 2dx2y2 -0.372254 0.198448 -0.347090 0.192321 0.319633 0.173134 2C 2dxy 0.395214 0.035899 0.187064 -0.121488 0.098168 -0.084290 2C 1f0 -0.242074 -0.041601 -0.109389 0.054032 -0.029777 0.011747 2C 1f+1 0.231255 0.014124 0.185821 -0.069552 -0.093441 -0.023641 2C 1f-1 -0.046603 0.113936 -0.024800 0.020890 0.033612 -0.052555 2C 1f+2 0.119077 0.020315 0.043044 -0.051495 -0.015920 -0.017897 2C 1f-2 -0.071826 0.352669 -0.067901 0.087875 0.100301 0.054345 2C 1f+3 0.105414 -0.256028 0.081398 -0.105110 -0.099271 -0.013857 2C 1f-3 -0.187332 0.172493 -0.096526 0.108404 0.076903 0.016455 3C 1s -0.000465 0.002786 0.005623 0.004832 -0.003173 -0.000286 3C 2s -0.001897 0.004152 0.004629 -0.002194 -0.009850 -0.000343 3C 3s 0.042678 -0.018549 0.195642 0.414311 0.297993 0.010061 3C 4s 0.088095 -0.071986 -0.490854 -0.229602 -0.109031 -0.303550 3C 5s 0.060622 0.522793 1.722768 2.651499 2.232089 -0.355566 3C 1pz 0.001145 -0.003418 0.003657 0.013442 0.020082 -0.009463 3C 1px 0.007573 -0.009711 -0.022331 -0.014384 0.008701 0.050012 3C 1py -0.009737 0.017904 -0.005626 -0.056326 -0.072576 0.007298 3C 2pz 0.441054 0.017247 0.478194 1.319416 0.460680 -0.194964 3C 2px -0.682257 0.294631 0.473752 1.337028 0.469875 -0.625293 3C 2py -0.466915 -0.188881 -0.896039 -1.978412 -0.426792 0.410314 3C 3pz -0.023152 0.051533 0.111753 0.210192 0.339985 -0.008428 3C 3px 0.097855 -0.093823 0.077545 -0.000490 0.194024 -0.085420 3C 3py 0.073859 -0.102803 -0.165506 -0.190877 -0.327640 0.014033 3C 1dz2 -0.134852 0.027123 -0.020577 -0.010638 -0.015679 -0.043798 3C 1dxz 0.157104 -0.019529 0.027737 0.002663 -0.015714 0.056859 3C 1dyz 0.010680 -0.027391 -0.100446 -0.244041 -0.084230 0.070318 3C 1dx2y2 0.090981 -0.047289 -0.081177 -0.232020 -0.052269 0.089814 3C 1dxy -0.096511 -0.007890 -0.070205 -0.123131 -0.027567 -0.015185 3C 2dz2 -0.307092 0.043788 -0.046735 0.099073 0.144122 -0.062954 3C 2dxz 0.407635 -0.106549 0.130593 0.228838 0.147385 -0.003028 3C 2dyz -0.052756 -0.110464 -0.265401 -0.512005 0.043020 0.080923 3C 2dx2y2 0.104535 -0.064939 -0.240367 -0.912727 -0.476489 0.174186 3C 2dxy -0.046991 -0.036991 -0.271631 -0.524328 -0.164826 0.247121 3C 1f0 0.120838 -0.037283 0.015806 -0.043733 -0.010908 0.031941 3C 1f+1 -0.122177 -0.025362 -0.208546 -0.390542 -0.113967 0.050245 3C 1f-1 -0.019218 -0.018328 -0.088336 -0.159597 -0.011495 -0.005997 3C 1f+2 0.130866 0.031885 0.240407 0.345336 0.093303 -0.039682 3C 1f-2 -0.052045 -0.005735 -0.056709 -0.065410 -0.012269 0.057570 3C 1f+3 0.263622 -0.096280 -0.063947 -0.237668 -0.051422 0.040535 3C 1f-3 0.114898 -0.025195 -0.048527 -0.235261 -0.128358 0.020493 4C 1s -0.007842 0.005984 -0.018172 0.004543 0.023138 0.001661 4C 2s -0.021380 0.021355 -0.043145 0.013971 0.051282 0.005969 4C 3s -0.022878 -0.316807 -0.684848 -0.107841 1.279979 -0.026572 4C 4s 0.621401 1.163531 4.520601 0.197030 -7.824264 -0.005166 4C 5s -0.530903 1.298674 0.376010 0.241035 -1.943513 0.051403 4C 1pz -0.067745 0.080121 -0.062316 0.037431 0.064857 0.007470 4C 1px 0.006251 0.049739 -0.011546 0.030788 0.021083 0.080207 4C 1py -0.026632 0.061418 -0.039947 0.040570 0.039514 0.031433 4C 2pz 1.554808 1.119418 2.672951 -0.036692 -2.568183 1.340875 4C 2px -1.569027 -7.068812 -1.081916 -2.280647 -1.481475 -6.260735 4C 2py 0.275601 -2.065028 1.183426 -0.948536 -2.137789 -1.624926 4C 3pz 0.372586 -0.261904 0.353852 -0.333769 -2.414305 0.173960 4C 3px -0.062020 -0.412442 -0.214739 0.184549 -0.538446 -0.653779 4C 3py 0.171871 -0.302610 0.036275 -0.107812 -1.605694 -0.147029 4C 1dz2 0.008000 0.235889 -0.038530 0.074994 0.138554 0.228064 4C 1dxz -0.056738 -0.390150 -0.209199 -0.114568 0.147136 -0.335769 4C 1dyz 0.029485 -0.019643 0.056654 -0.001315 -0.045008 0.016163 4C 1dx2y2 0.055697 -0.046117 0.247383 -0.030396 -0.357479 -0.049639 4C 1dxy 0.034090 -0.319549 0.083180 -0.120598 -0.226531 -0.282176 4C 2dz2 0.039750 1.538143 -0.290814 0.637241 0.824551 1.124357 4C 2dxz -0.888527 -1.753771 -1.201500 -0.488780 0.769789 -1.499294 4C 2dyz -0.220284 0.523516 -0.163625 0.238772 -0.044734 0.186303 4C 2dx2y2 0.400575 -0.379970 1.036322 -0.294522 -1.582060 -0.278674 4C 2dxy -0.433637 -1.481708 0.104629 -0.489661 -0.912872 -1.250171 4C 1f0 0.123993 0.009214 -0.010584 -0.049200 0.145501 -0.072033 4C 1f+1 -0.193739 -0.133845 -0.292019 0.044994 0.327749 0.027539 4C 1f-1 0.178773 0.118136 0.110504 -0.010619 -0.010158 0.129327 4C 1f+2 0.026287 0.358735 0.164003 0.168781 -0.179901 0.327942 4C 1f-2 -0.231096 -0.448566 -0.120285 -0.072121 -0.063767 -0.219217 4C 1f+3 -0.060691 0.232554 0.027469 0.142453 -0.008839 0.291845 4C 1f-3 0.056779 0.361712 -0.106101 0.157686 0.337545 0.372767 5C 1s -0.003914 0.004534 -0.004227 -0.022504 -0.023436 0.002877 5C 2s -0.010553 0.008353 -0.015009 -0.061675 -0.052005 0.008741 5C 3s -0.076712 0.415948 0.254278 -0.200387 -1.284850 -0.000855 5C 4s 0.698324 -2.318108 -1.035227 2.482439 7.865496 -0.189146 5C 5s 0.140317 -0.609023 -1.246611 -0.962107 1.912231 0.015937 5C 1pz -0.022024 -0.004213 -0.034054 -0.085416 -0.034153 0.041493 5C 1px 0.012877 0.002832 -0.008867 -0.027087 -0.021458 -0.058573 5C 1py 0.024213 0.007997 0.056948 0.177605 0.068254 -0.046631 5C 2pz 1.127676 -0.195814 1.546407 3.115667 1.888834 -2.350081 5C 2px -2.149866 -0.506146 -3.456678 -2.711177 0.675453 5.778205 5C 2py -1.064364 0.403067 -1.372812 -4.014751 -2.949032 1.895034 5C 3pz -0.012893 -0.014381 0.206428 0.210375 1.421909 -0.300785 5C 3px -0.170289 0.165612 -0.221921 0.388963 0.928885 0.609757 5C 3py 0.028348 0.013518 -0.288483 -0.482666 -2.439571 0.298553 5C 1dz2 -0.023524 0.062471 0.066423 -0.062480 -0.209303 -0.104627 5C 1dxz -0.049213 0.057193 -0.117022 -0.271356 -0.247047 0.206834 5C 1dyz -0.048020 0.018488 -0.132911 -0.249760 -0.155923 0.169426 5C 1dx2y2 0.015336 -0.102359 -0.134510 0.028220 0.269615 0.184384 5C 1dxy 0.075386 0.015395 0.227217 0.292088 0.137181 -0.357282 5C 2dz2 0.251244 0.273324 0.409758 -0.047122 -0.833632 -0.493064 5C 2dxz -0.641236 0.097917 -0.688644 -1.482446 -1.067953 0.963660 5C 2dyz -0.338896 0.173128 -0.192113 -0.154846 -0.500630 0.643998 5C 2dx2y2 -0.255156 -0.322060 -0.376842 0.745204 1.443053 0.705356 5C 2dxy 0.878113 -0.013144 1.190667 1.924596 0.648189 -1.714089 5C 1f0 -0.077306 0.004712 -0.174574 -0.401513 -0.211170 0.322286 5C 1f+1 0.067264 0.079141 0.185292 0.110983 -0.198971 -0.257506 5C 1f-1 -0.156734 0.001931 -0.097010 -0.057679 -0.005870 0.116546 5C 1f+2 -0.186795 0.008358 -0.064818 -0.045288 -0.008657 -0.100228 5C 1f-2 0.269699 -0.049736 0.224832 0.282497 0.211361 -0.375745 5C 1f+3 -0.103185 0.129678 0.126711 0.156918 -0.204022 -0.238037 5C 1f-3 -0.193402 -0.049499 -0.100336 0.162731 0.323993 -0.020991 6C 1s 0.002171 0.016954 -0.015076 0.010578 -0.023672 -0.002167 6C 2s 0.006116 0.042036 -0.044815 0.029238 -0.052691 -0.007030 6C 3s 0.004316 0.525287 0.170222 0.052425 -1.285398 0.023141 6C 4s -0.221957 -3.716729 0.120780 -1.003104 7.883753 0.039887 6C 5s -0.069078 -0.215589 -1.659003 0.330630 1.902206 -0.038700 6C 1pz -0.015598 -0.041400 0.073644 -0.039776 0.035895 0.039766 6C 1px 0.014363 -0.022469 0.020283 -0.012085 0.019756 -0.059403 6C 1py 0.013536 0.081481 -0.145384 0.092490 -0.071036 -0.043576 6C 2pz 0.748348 1.494643 -2.975957 1.143905 -2.005201 -2.279256 6C 2px -1.607301 0.190141 4.598283 -0.224677 -0.403075 5.783870 6C 2py -0.657620 -2.291651 3.289920 -1.736240 3.049944 1.811611 6C 3pz -0.001771 0.101573 -0.267805 -0.003240 -1.431042 -0.223658 6C 3px -0.097985 0.066868 -0.015502 0.452619 -0.920237 0.657193 6C 3py 0.007269 -0.254255 0.460806 -0.113201 2.451147 0.180986 6C 1dz2 0.019468 0.131228 0.030447 0.044737 -0.204759 0.109905 6C 1dxz 0.012136 0.153161 -0.236351 0.092562 -0.257375 -0.200225 6C 1dyz 0.021296 0.113355 -0.246119 0.088751 -0.165813 -0.165531 6C 1dx2y2 -0.011398 -0.170366 -0.114802 -0.037864 0.260066 -0.189209 6C 1dxy -0.037202 -0.057018 0.351975 -0.079013 0.156833 0.352943 6C 2dz2 -0.239149 0.391714 0.380318 0.114522 -0.816602 0.505058 6C 2dxz 0.468714 0.757296 -1.388945 0.557845 -1.109420 -0.930327 6C 2dyz 0.242911 0.128270 -0.241908 -0.090618 -0.530356 -0.634485 6C 2dx2y2 0.259203 -0.900018 -0.007428 -0.530408 1.412819 -0.754676 6C 2dxy -0.626603 -0.743847 2.084637 -0.652978 0.739230 1.685554 6C 1f0 -0.037627 -0.154318 0.362135 -0.173701 0.229965 0.314284 6C 1f+1 0.053347 -0.079047 -0.234662 0.018605 0.184685 -0.263400 6C 1f-1 -0.132584 -0.028752 0.119253 0.019491 0.008127 0.114370 6C 1f+2 -0.170782 -0.086251 0.092361 0.016527 -0.000676 -0.099296 6C 1f-2 0.208200 0.140268 -0.351250 0.039714 -0.226941 -0.370977 6C 1f+3 -0.093288 -0.118112 -0.203341 0.109626 0.189595 -0.240464 6C 1f-3 -0.187129 0.107862 0.020349 0.143685 -0.330434 -0.015533 7C 1s 0.005472 0.006716 -0.009425 -0.016227 0.023451 -0.002661 7C 2s 0.013461 0.023254 -0.018415 -0.044820 0.052143 -0.008867 7C 3s 0.097700 -0.303741 -0.678957 -0.106155 1.278267 0.019764 7C 4s -0.810545 1.046167 3.890504 1.581896 -7.833933 0.099340 7C 5s 0.197626 1.306155 0.743477 -0.768437 -1.923103 -0.072425 7C 1pz -0.037558 -0.093808 -0.001268 0.110844 -0.067734 0.018526 7C 1px 0.017639 -0.037359 -0.018792 0.051177 -0.020287 0.083147 7C 1py -0.007696 -0.054175 -0.009284 0.084467 -0.040813 0.038536 7C 2pz 1.549957 -0.397512 -1.950512 -1.349627 2.689902 1.158589 7C 2px -2.916974 5.228237 3.100208 -3.432920 1.238257 -6.362213 7C 2py -0.246350 1.743321 0.054338 -2.162904 2.114647 -1.787731 7C 3pz 0.234296 0.192068 -0.038431 -0.613176 2.439516 0.035180 7C 3px -0.166441 0.422816 0.134135 0.138600 0.501058 -0.681819 7C 3py 0.053201 0.264695 0.085851 -0.242365 1.605449 -0.244971 7C 1dz2 -0.055187 0.181308 0.041280 -0.156701 0.132639 -0.234464 7C 1dxz 0.122377 -0.282787 -0.266770 0.109719 0.158869 0.334080 7C 1dyz -0.018672 -0.028885 0.035151 0.042839 -0.045699 -0.015677 7C 1dx2y2 -0.034533 -0.046910 0.159886 0.170156 -0.357418 0.061476 7C 1dxy 0.031144 -0.248929 -0.044716 0.250475 -0.222097 0.291544 7C 2dz2 -0.389678 1.242698 0.423703 -1.207480 0.794032 -1.201663 7C 2dxz 1.160775 -1.167254 -1.394653 0.216611 0.857522 1.458063 7C 2dyz 0.053811 0.541352 0.169599 -0.548697 -0.031934 -0.230565 7C 2dx2y2 -0.269637 -0.392144 0.519952 0.960931 -1.592476 0.352131 7C 2dxy 0.717316 -1.067878 -0.399416 0.871178 -0.865030 1.281357 7C 1f0 0.124957 -0.007923 0.026203 -0.057145 -0.139484 -0.072133 7C 1f+1 -0.222564 0.118020 0.232102 0.160314 -0.337028 0.033259 7C 1f-1 0.181259 -0.047941 -0.074065 -0.064490 0.021514 0.116816 7C 1f+2 0.095856 -0.257103 -0.272241 0.181032 0.187236 0.332540 7C 1f-2 -0.326848 0.360402 0.218522 -0.122251 0.048361 -0.224801 7C 1f+3 -0.021299 -0.155153 -0.120580 0.187085 0.014491 0.291561 7C 1f-3 0.121039 -0.253978 -0.052273 0.289298 -0.326183 0.385784 8C 1s 0.000252 0.000674 0.007679 -0.001705 -0.003115 0.000128 8C 2s 0.001136 0.006241 0.003134 0.001812 -0.009831 0.000311 8C 3s -0.020822 -0.240651 0.387340 -0.166925 0.300697 -0.022091 8C 4s -0.068316 0.036925 -0.554792 -0.055521 -0.102803 0.317711 8C 5s -0.072513 -0.804425 2.906619 -1.092016 2.264550 0.193429 8C 1pz -0.000394 0.009426 -0.010023 0.005220 -0.020461 -0.009528 8C 1px 0.008143 0.013866 0.026602 -0.002069 -0.006685 0.049696 8C 1py -0.003841 -0.048927 0.033484 -0.026021 0.073250 0.005911 8C 2pz 0.342449 0.735751 -1.130958 0.635569 -0.470955 -0.160813 8C 2px -0.666757 0.163125 -1.087168 0.789824 -0.516662 -0.597337 8C 2py -0.354279 -0.874975 1.850208 -0.935194 0.449180 0.371471 8C 3pz -0.012824 0.055040 -0.203390 0.098766 -0.345029 0.007484 8C 3px 0.076236 0.112390 -0.057718 -0.087216 -0.188780 -0.075070 8C 3py 0.046032 0.029414 0.246980 -0.086692 0.330998 -0.013212 8C 1dz2 0.119442 0.067751 -0.028315 -0.019780 -0.011246 0.043563 8C 1dxz -0.145763 -0.061366 0.032905 0.027190 -0.022108 -0.058727 8C 1dyz -0.020637 0.087099 -0.217604 0.125506 -0.089986 -0.066316 8C 1dx2y2 -0.089383 0.045120 -0.188958 0.136778 -0.059307 -0.084772 8C 1dxy 0.083621 0.074741 -0.132361 0.046518 -0.025947 0.017369 8C 2dz2 0.275849 0.061087 -0.006212 -0.113363 0.154001 0.057708 8C 2dxz -0.355766 -0.310377 0.242140 -0.022354 0.135788 -0.008667 8C 2dyz 0.030963 0.147576 -0.513266 0.259510 0.035914 -0.076649 8C 2dx2y2 -0.125265 0.363922 -0.676531 0.512035 -0.491093 -0.148091 8C 2dxy 0.013607 0.207628 -0.514853 0.226361 -0.181820 -0.236902 8C 1f0 0.105951 0.035783 0.013716 -0.058876 0.017879 0.031915 8C 1f+1 -0.098973 -0.189723 0.387386 -0.158925 0.114107 0.039435 8C 1f-1 -0.013823 -0.068889 0.169380 -0.073822 0.012950 -0.008732 8C 1f+2 0.106526 0.164169 -0.408802 0.122143 -0.098611 -0.033035 8C 1f-2 -0.040197 -0.019352 0.077311 -0.010364 0.012187 0.056680 8C 1f+3 0.237487 0.030189 0.167473 -0.174709 0.058239 0.034780 8C 1f-3 0.116154 -0.075027 0.161527 -0.150431 0.134594 0.016372 9C 1s -0.000800 -0.006803 -0.004305 0.004235 0.003154 0.000098 9C 2s 0.000969 -0.004577 -0.007078 -0.000757 0.009834 0.000207 9C 3s -0.100127 -0.263285 0.050825 0.322810 -0.295829 -0.030582 9C 4s 0.124626 0.500440 0.117794 -0.267536 0.091358 0.440897 9C 5s -0.537615 -2.174000 -0.647610 2.232234 -2.229797 0.405451 9C 1pz 0.014512 0.002083 -0.032711 -0.025540 0.065682 0.021315 9C 1px 0.005988 0.027268 -0.002160 -0.033084 0.028315 -0.047979 9C 1py 0.003662 0.003719 -0.010458 -0.009353 0.022847 -0.000746 9C 2pz 0.529102 1.384244 0.156309 -1.762877 0.564560 -0.744396 9C 2px -0.746648 0.238499 0.301843 0.277033 -0.120748 0.321022 9C 2py 0.118964 0.935874 0.246076 -1.108246 0.551774 -0.369795 9C 3pz 0.025820 0.206268 0.125424 -0.114083 0.354362 -0.063279 9C 3px 0.093552 -0.004088 -0.007047 -0.147740 0.003231 0.051954 9C 3py 0.068400 0.122515 -0.037818 -0.216223 0.364426 -0.020750 9C 1dz2 0.022309 -0.136731 -0.055171 0.129340 -0.045800 0.014504 9C 1dxz -0.130158 -0.040618 -0.000449 0.129088 -0.025438 0.081278 9C 1dyz 0.019983 -0.174961 -0.037032 0.150495 -0.074970 0.032734 9C 1dx2y2 0.073861 0.047615 0.007307 -0.091270 0.005844 -0.045288 9C 1dxy -0.182756 -0.018279 0.056958 0.150793 -0.051994 0.100764 9C 2dz2 -0.091139 -0.438757 -0.075145 0.510136 -0.282546 0.252860 9C 2dxz -0.209714 -0.143157 0.057693 0.412193 -0.309041 0.034130 9C 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-0.003683 -0.001407 -0.003080 30O 1s -0.011599 0.001874 -0.011738 -0.022625 -0.012896 0.012889 30O 2s -0.045451 0.008140 -0.051998 -0.098748 -0.057252 0.061850 30O 3s 0.550126 -0.122786 0.699269 1.335511 0.836632 -0.949463 30O 4s -1.596656 0.372391 -2.196775 -4.165389 -2.579699 3.198145 30O 5s -2.174586 0.577620 -1.838474 -3.575147 -3.704969 3.150303 30O 1pz -0.049602 0.016186 -0.125173 -0.232660 -0.185232 0.168379 30O 1px 0.182932 -0.040582 0.168395 0.280938 0.177317 -0.186696 30O 1py 0.056018 -0.055366 0.114159 0.241325 0.215783 -0.187020 30O 2pz 0.459609 -0.133916 0.784574 1.557750 1.206503 -1.270850 30O 2px -1.039593 0.258347 -1.089912 -1.918140 -1.334985 1.570664 30O 2py -0.495791 0.265311 -0.771709 -1.677011 -1.380392 1.413826 30O 3pz 0.244629 -0.311316 0.190085 0.368623 0.636295 -0.640054 30O 3px -0.685643 0.176135 -0.644934 -1.221383 -1.541382 1.676307 30O 3py -0.170993 0.099077 -0.233326 -0.248149 -0.563385 0.506111 30O 1dz2 0.000603 -0.001323 -0.011459 -0.005140 0.007650 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-0.010832 30O 1f-3 -0.023842 0.010482 -0.025386 -0.020579 -0.025769 0.056866 31O 1s 0.008789 0.012155 -0.022531 0.007919 -0.013515 -0.012479 31O 2s 0.033160 0.050722 -0.098507 0.034330 -0.060341 -0.060058 31O 3s -0.380467 -0.663847 1.319961 -0.460915 0.885214 0.924163 31O 4s 1.060599 1.987622 -4.119365 1.439291 -2.745882 -3.119751 31O 5s 1.606005 2.028192 -3.471807 1.038908 -3.846326 -3.045523 31O 1pz -0.023343 -0.105606 0.227810 -0.077861 0.194592 0.162856 31O 1px 0.137139 0.161974 -0.297890 0.075447 -0.185092 -0.181660 31O 1py 0.020864 0.148014 -0.221194 0.076812 -0.226235 -0.180885 31O 2pz 0.269729 0.720790 -1.487223 0.543996 -1.272471 -1.234129 31O 2px -0.742565 -1.011814 1.967728 -0.562272 1.408792 1.533180 31O 2py -0.270453 -0.896734 1.537139 -0.586107 1.457713 1.376817 31O 3pz 0.120792 0.437861 -0.331959 -0.001234 -0.656260 -0.622708 31O 3px -0.492100 -0.635210 1.201051 -0.351339 1.618350 1.630423 31O 3py -0.107316 -0.204842 0.320984 0.030588 0.585929 0.495637 31O 1dz2 -0.001763 -0.002276 -0.012385 -0.001024 0.007013 -0.009495 31O 1dxz 0.018230 0.008213 -0.029558 0.008492 -0.026907 -0.024072 31O 1dyz -0.026621 0.000779 -0.028655 0.011125 -0.002614 -0.026417 31O 1dx2y2 -0.020276 -0.011732 0.013018 0.004304 0.001176 0.007266 31O 1dxy -0.014361 -0.022059 0.017359 -0.011579 0.033559 0.021766 31O 2dz2 -0.099949 -0.055362 0.110766 -0.004906 0.114453 0.108807 31O 2dxz -0.119306 -0.281515 0.511407 -0.165320 0.446249 0.439411 31O 2dyz -0.048424 -0.232427 0.450018 -0.209958 0.413552 0.424369 31O 2dx2y2 0.158570 0.090839 -0.117211 -0.038856 -0.089368 -0.061947 31O 2dxy 0.108791 0.274915 -0.534921 0.181401 -0.482769 -0.479912 31O 1f0 -0.000764 0.023754 -0.055237 0.009915 -0.046262 -0.050280 31O 1f+1 -0.036466 -0.008218 0.020285 0.004530 -0.012172 -0.022370 31O 1f-1 0.003634 0.013669 -0.044912 0.019566 -0.026016 -0.003101 31O 1f+2 -0.047205 0.007985 0.036323 0.004777 -0.011336 -0.000136 31O 1f-2 -0.004509 -0.063764 0.083022 -0.052384 0.071399 0.023384 31O 1f+3 -0.034661 -0.017519 0.018885 0.013338 -0.019054 -0.010866 31O 1f-3 -0.016019 -0.013302 0.032905 0.004786 0.028320 0.056443 32O 1s 0.001174 -0.000175 0.000511 0.002426 0.000023 0.000197 32O 2s 0.005073 -0.000851 0.001521 0.008011 -0.000016 0.000761 32O 3s -0.065142 0.016014 -0.008873 -0.059893 0.002760 -0.008782 32O 4s 0.160701 -0.027766 0.003954 0.063914 -0.007769 0.020327 32O 5s 0.103159 -0.184397 0.029989 0.157435 -0.027141 -0.001602 32O 1pz -0.000154 0.000889 0.003897 0.019983 -0.004497 0.008588 32O 1px 0.007443 0.012693 -0.004009 -0.049432 -0.000956 0.004110 32O 1py -0.018417 -0.002164 0.002601 -0.013230 0.002171 -0.003745 32O 2pz -0.011222 -0.036561 -0.033302 -0.068069 0.008609 -0.072187 32O 2px -0.010196 -0.021031 0.008332 0.140505 0.006965 -0.029994 32O 2py 0.069800 -0.011650 -0.010432 0.024403 -0.010022 0.013278 32O 3pz -0.006386 -0.062571 -0.078178 -0.052172 0.060670 -0.172901 32O 3px -0.000890 -0.020890 0.002921 0.007915 0.021259 -0.055727 32O 3py -0.077753 -0.108045 -0.007662 -0.131912 -0.016624 -0.000691 32O 1dz2 0.003619 -0.001775 -0.000088 0.003688 0.002683 -0.003554 32O 1dxz 0.009078 0.002080 -0.002017 -0.004616 -0.001630 0.003504 32O 1dyz 0.003686 0.005377 0.003210 -0.000535 0.008962 -0.013674 32O 1dx2y2 -0.017057 -0.001716 0.002938 0.000761 0.000209 0.000602 32O 1dxy -0.008358 -0.003228 -0.001996 -0.004905 0.002274 -0.005428 32O 2dz2 0.013067 -0.017884 -0.007573 -0.011208 0.006267 -0.026092 32O 2dxz 0.017331 -0.000184 0.000595 -0.013460 -0.011333 0.031945 32O 2dyz 0.001962 -0.012965 -0.013188 -0.018486 0.011049 -0.047081 32O 2dx2y2 -0.009177 0.002069 0.005918 0.020278 -0.001581 0.010336 32O 2dxy -0.022979 -0.005253 -0.003166 0.017336 0.006333 -0.021729 32O 1f0 -0.000673 -0.001930 -0.004077 -0.014105 0.002975 0.000280 32O 1f+1 0.001635 0.001006 -0.001985 0.005683 0.003748 0.011241 32O 1f-1 -0.013991 -0.000927 0.002438 0.017015 -0.002130 0.004663 32O 1f+2 -0.014538 -0.009367 -0.000278 0.024417 -0.002657 -0.004426 32O 1f-2 -0.012941 -0.004496 -0.003260 0.003317 0.000938 -0.004008 32O 1f+3 -0.027771 -0.009975 0.001531 0.021984 -0.000387 0.005158 32O 1f-3 -0.000345 -0.000985 -0.003481 -0.009342 0.001809 -0.003862 33O 1s 0.012672 -0.005885 -0.013536 -0.003704 0.010991 0.009077 33O 2s 0.051031 -0.032430 -0.060701 -0.009006 0.046882 0.046257 33O 3s -0.648783 0.581260 0.878676 -0.000832 -0.663081 -0.756439 33O 4s 1.993948 -2.154499 -2.835545 0.265141 1.977816 2.625881 33O 5s 2.393609 -2.464889 -3.014599 0.482002 3.106673 2.601286 33O 1pz -0.109023 0.141473 0.205518 0.040491 -0.209874 -0.169067 33O 1px 0.195598 -0.165977 -0.224532 -0.019187 0.174144 0.169176 33O 1py 0.033419 0.010201 0.007512 0.013918 -0.057333 -0.039589 33O 2pz 0.844786 -1.093403 -1.426010 0.083321 1.293854 1.370318 33O 2px -1.257627 1.384246 1.658989 -0.195132 -1.224730 -1.503354 33O 2py -0.057643 -0.069758 -0.108654 -0.028868 0.296438 0.241610 33O 3pz 0.286241 -0.598182 -0.499959 -0.173842 0.699537 0.631726 33O 3px -0.860378 1.139821 1.172898 -0.158218 -1.364179 -1.506879 33O 3py -0.132704 0.078331 -0.016272 -0.175294 -0.155564 -0.244708 33O 1dz2 0.021036 0.007111 -0.005978 -0.013830 0.006107 -0.008834 33O 1dxz 0.019359 -0.036770 -0.039026 0.023663 0.020348 0.034019 33O 1dyz 0.025928 0.005275 -0.005734 -0.011413 0.018959 -0.012635 33O 1dx2y2 -0.022629 0.023646 0.016386 -0.006410 -0.009619 -0.021811 33O 1dxy 0.006022 -0.000232 0.002614 -0.001571 0.019028 0.001344 33O 2dz2 -0.054098 0.011474 -0.038309 0.051866 0.083297 0.128909 33O 2dxz -0.325606 0.456486 0.565255 -0.066312 -0.499312 -0.568605 33O 2dyz -0.009130 0.020021 -0.062926 0.029490 0.090249 0.119008 33O 2dx2y2 0.290911 -0.341924 -0.375771 0.016299 0.294876 0.311873 33O 2dxy 0.060175 -0.015000 0.044043 -0.017086 -0.044036 -0.072180 33O 1f0 0.043056 -0.026218 -0.022674 -0.010574 0.015558 0.029318 33O 1f+1 -0.034634 -0.001802 -0.012699 0.007668 0.037299 0.027551 33O 1f-1 0.023028 0.001583 0.014492 0.026841 -0.028730 -0.009036 33O 1f+2 -0.031762 0.019534 0.055550 0.003344 -0.042686 -0.029611 33O 1f-2 -0.003560 0.052636 0.004980 -0.033461 0.029306 -0.033346 33O 1f+3 -0.035757 0.030312 0.023461 0.009892 -0.014918 -0.021610 33O 1f-3 -0.044410 -0.010922 0.008466 0.029819 0.004856 0.035563 34O 1s -0.005442 0.007885 0.001441 0.004721 -0.011200 0.009193 34O 2s -0.020068 0.033012 0.015559 0.016476 -0.047460 0.046598 34O 3s 0.233823 -0.430658 -0.393150 -0.158288 0.665826 -0.757302 34O 4s -0.692123 1.239677 1.644788 0.392297 -1.978597 2.620255 34O 5s -1.301436 1.088195 2.241126 0.069867 -3.156335 2.593292 34O 1pz -0.057509 -0.040180 0.012190 -0.008154 0.018253 -0.010367 34O 1px 0.078064 -0.167773 -0.135912 -0.087074 0.259575 -0.233442 34O 1py 0.045628 0.059885 0.011366 0.042077 -0.101037 0.072307 34O 2pz 0.224853 0.144376 -0.121239 0.020781 -0.050458 -0.006970 34O 2px -0.567969 0.961827 1.395959 0.285037 -1.714961 1.980285 34O 2py -0.106266 -0.327511 -0.197615 -0.124879 0.549257 -0.501560 34O 3pz 0.181058 -0.137390 -0.340411 0.103701 0.300976 -0.433600 34O 3px -0.281507 0.568210 1.022502 0.413537 -1.500913 1.597092 34O 3py -0.147261 -0.178617 0.144206 -0.190798 -0.065025 0.170166 34O 1dz2 0.001515 0.008754 0.026153 -0.010306 -0.000024 0.024964 34O 1dxz -0.011081 -0.008909 0.004290 -0.001103 -0.000273 0.004555 34O 1dyz 0.022084 -0.009226 0.001630 -0.003177 0.024842 0.007790 34O 1dx2y2 0.023548 -0.007424 -0.034372 0.001594 0.025604 -0.027953 34O 1dxy 0.018800 0.000609 0.021935 -0.007716 -0.000801 0.018424 34O 2dz2 0.057748 -0.175144 -0.226194 -0.038598 0.303111 -0.343979 34O 2dxz 0.126522 -0.000360 -0.112380 -0.043149 0.044381 -0.010750 34O 2dyz 0.015248 -0.002706 0.011903 0.014760 0.031034 -0.037649 34O 2dx2y2 -0.122672 0.244691 0.363876 0.099601 -0.461447 0.507757 34O 2dxy -0.074983 -0.167221 -0.102818 0.042084 0.197957 -0.278089 34O 1f0 0.049672 -0.000228 0.006068 0.000591 -0.006805 0.029805 34O 1f+1 0.012787 0.044665 0.010679 0.009589 -0.041381 0.031806 34O 1f-1 -0.019982 0.006884 0.024443 0.003939 0.016192 0.004086 34O 1f+2 -0.011607 -0.017912 0.038574 0.009833 -0.001356 0.032287 34O 1f-2 -0.000507 0.035182 -0.053433 0.037011 -0.025172 -0.030238 34O 1f+3 -0.031726 0.015582 0.012911 0.015716 -0.036486 0.037710 34O 1f-3 -0.043536 -0.041661 0.007247 0.004563 0.035556 -0.016812 35O 1s -0.007542 0.016851 0.002756 -0.015933 0.013475 -0.013350 35O 2s -0.029724 0.073917 0.012909 -0.070636 0.059867 -0.063936 35O 3s 0.366644 -0.988459 -0.176888 0.970815 -0.874650 0.979006 35O 4s -1.099496 3.115610 0.668673 -3.054352 2.710708 -3.294508 35O 5s -1.819459 2.680623 0.626301 -2.645941 3.843470 -3.303536 35O 1pz -0.061185 -0.022323 0.024094 0.042292 -0.091410 0.060878 35O 1px 0.134525 -0.308980 -0.054906 0.267880 -0.287324 0.276925 35O 1py -0.003345 -0.141770 0.012035 0.154317 -0.170798 0.150886 35O 2pz 0.192619 0.165111 -0.095404 -0.336556 0.487634 -0.398019 35O 2px -0.890048 2.002653 0.417310 -1.901932 2.026779 -2.233502 35O 2py -0.168883 0.916647 0.051444 -1.040712 1.102516 -1.140281 35O 3pz 0.228096 -0.213449 -0.258898 0.316099 -0.304733 0.423302 35O 3px -0.565627 1.056343 0.177062 -0.852655 1.726322 -1.808709 35O 3py -0.094610 0.259827 0.017211 -0.061279 0.501639 -0.423406 35O 1dz2 -0.019584 0.008970 -0.000254 -0.008959 0.028772 -0.014972 35O 1dxz -0.016352 0.009457 0.009137 0.006267 -0.013423 0.005356 35O 1dyz -0.028038 -0.014111 -0.011160 0.004679 0.013070 0.009942 35O 1dx2y2 0.019231 -0.022629 -0.009876 0.018420 -0.014862 0.028333 35O 1dxy 0.002971 -0.023027 0.000100 0.032446 -0.019770 0.030961 35O 2dz2 0.110055 -0.318875 -0.051435 0.297329 -0.350007 0.368388 35O 2dxz 0.104287 0.051618 -0.053157 -0.196839 0.133983 -0.177934 35O 2dyz 0.020741 0.045916 -0.014263 -0.134103 0.106778 -0.137029 35O 2dx2y2 -0.222936 0.372575 0.061362 -0.309901 0.411904 -0.418125 35O 2dxy -0.084715 0.428645 0.045489 -0.487529 0.525741 -0.569969 35O 1f0 0.026309 -0.009996 -0.036194 -0.022117 0.019019 -0.005767 35O 1f+1 -0.018790 0.041066 0.019838 -0.024863 0.037007 -0.059910 35O 1f-1 -0.013688 0.015903 -0.008545 -0.044284 0.015163 0.016837 35O 1f+2 -0.036805 0.050481 0.013887 -0.013834 -0.001151 0.010272 35O 1f-2 -0.043593 -0.006222 0.019620 0.039373 -0.042616 0.007374 35O 1f+3 -0.047981 0.030547 0.017524 -0.006184 0.000859 -0.005887 35O 1f-3 0.007421 0.059594 -0.013593 -0.072262 0.071971 -0.058843 588 589 590 591 592 593 4.79969 4.80275 4.84277 4.89143 5.14082 5.14563 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.001554 -0.001644 -0.033796 0.001096 -0.005189 -0.001432 0Cu 2s -0.001945 -0.002066 -0.042380 0.001404 -0.007269 -0.002926 0Cu 3s -0.024634 -0.026074 -0.536181 0.017443 -0.083584 -0.024547 0Cu 4s 0.042001 0.044744 0.889365 -0.028961 0.146901 0.055430 0Cu 5s -0.093036 -0.104968 -1.749206 0.048320 -0.437156 -0.226388 0Cu 6s 0.053968 0.052577 0.109268 -0.000025 0.178355 0.163096 0Cu 1pz 0.003276 -0.004441 0.003983 -0.000813 0.000935 -0.000621 0Cu 1px -0.000716 -0.002547 -0.012496 0.000390 -0.002912 0.001204 0Cu 1py 0.004998 0.003006 -0.003028 0.000347 -0.001803 -0.001659 0Cu 2pz -0.016110 0.020437 -0.017382 0.003405 -0.004295 0.002385 0Cu 2px 0.002692 0.011763 0.054476 -0.001750 0.013575 -0.004533 0Cu 2py -0.022955 -0.014950 0.013009 -0.001436 0.008500 0.007356 0Cu 3pz 0.057290 -0.060412 0.043075 -0.006979 0.012231 -0.003635 0Cu 3px -0.003102 -0.035784 -0.134247 0.004828 -0.040199 0.006646 0Cu 3py 0.067668 0.054322 -0.029769 0.002818 -0.026359 -0.019125 0Cu 1dz2 -0.019316 0.015374 -0.028520 -0.039807 -0.016835 -0.019449 0Cu 1dxz 0.032656 -0.019421 -0.037200 0.020554 -0.014588 -0.015084 0Cu 1dyz -0.005233 -0.011621 -0.011404 -0.129164 -0.013991 -0.016717 0Cu 1dx2y2 -0.001320 -0.021402 0.054918 -0.007164 0.015495 0.017283 0Cu 1dxy 0.024655 0.027662 0.016515 -0.047746 0.036908 0.040298 0Cu 2dz2 0.045460 -0.035467 0.069969 0.100671 0.038409 0.047094 0Cu 2dxz -0.076145 0.044806 0.090582 -0.046601 0.035652 0.040157 0Cu 2dyz 0.012439 0.026704 0.028026 0.314864 0.030482 0.037954 0Cu 2dx2y2 0.002745 0.049604 -0.133714 0.021522 -0.039875 -0.049190 0Cu 2dxy -0.057159 -0.065972 -0.042013 0.117816 -0.080008 -0.089456 0Cu 3dz2 -0.094151 0.063953 -0.172851 -0.241218 -0.063769 -0.092123 0Cu 3dxz 0.138779 -0.075726 -0.218671 0.083492 -0.073089 -0.096202 0Cu 3dyz -0.039017 -0.028841 -0.069411 -0.692820 -0.041372 -0.061593 0Cu 3dx2y2 0.000505 -0.081544 0.322852 -0.071197 0.092424 0.130165 0Cu 3dxy 0.090142 0.137190 0.119041 -0.268328 0.101806 0.130035 0Cu 4pz -0.391004 0.295125 -0.092521 0.002218 -0.042270 -0.009176 0Cu 4px -0.026622 0.195777 0.274613 -0.014080 0.148329 0.000276 0Cu 4py -0.336813 -0.374844 0.011550 0.001279 0.163501 0.103965 0Cu 4dz2 0.053044 -0.079958 -0.045656 0.115399 -0.058149 -0.088046 0Cu 4dxz -0.090566 -0.006028 -0.050195 -0.003388 -0.135835 -0.178499 0Cu 4dyz 0.125719 -0.080051 -0.007445 0.365720 0.031826 0.033730 0Cu 4dx2y2 0.058126 0.081457 0.064896 0.053767 0.154982 0.215772 0Cu 4dxy 0.035505 -0.053981 0.056997 0.142432 -0.033958 0.007321 0Cu 1f0 0.001964 0.014476 0.014300 0.004871 -0.005662 0.003131 0Cu 1f+1 -0.003767 0.001308 -0.011007 -0.005560 -0.001266 -0.007955 0Cu 1f-1 0.024957 -0.000049 -0.000217 0.009511 -0.007721 -0.007976 0Cu 1f+2 -0.005800 0.018066 -0.016046 0.005971 0.000977 -0.010646 0Cu 1f-2 0.008679 0.011816 -0.006188 -0.018498 -0.008901 -0.012976 0Cu 1f+3 0.001055 -0.008509 -0.019665 0.001518 0.006445 -0.005287 0Cu 1f-3 0.001251 -0.004307 -0.012537 0.010508 -0.002724 -0.010077 1Cu 1s 0.001502 0.001534 -0.033530 0.000927 -0.005209 0.001169 1Cu 2s 0.001880 0.001928 -0.042021 0.001180 -0.007333 0.002562 1Cu 3s 0.023814 0.024327 -0.531918 0.014744 -0.083975 0.020318 1Cu 4s -0.040667 -0.041836 0.881747 -0.024327 0.148043 -0.048047 1Cu 5s 0.093622 0.098607 -1.723901 0.039671 -0.442949 0.205881 1Cu 6s -0.056203 -0.052215 0.106730 0.000305 0.183889 -0.155350 1Cu 1pz 0.003224 -0.004449 -0.003982 0.000818 -0.000943 -0.000656 1Cu 1px -0.000679 -0.002511 0.012451 -0.000451 0.002847 0.001339 1Cu 1py 0.004971 0.003044 0.002964 -0.000329 0.001872 -0.001573 1Cu 2pz -0.015893 0.020469 0.017388 -0.003429 0.004339 0.002547 1Cu 2px 0.002531 0.011603 -0.054298 0.002009 -0.013317 -0.005162 1Cu 2py -0.022839 -0.015102 -0.012728 0.001356 -0.008809 0.006957 1Cu 3pz 0.056642 -0.060425 -0.043154 0.007054 -0.012413 -0.004114 1Cu 3px -0.002743 -0.035339 0.133932 -0.005416 0.039701 0.008521 1Cu 3py 0.067296 0.054493 0.029072 -0.002637 0.027161 -0.017927 1Cu 1dz2 0.018977 -0.015433 -0.028153 -0.040242 -0.017668 0.018722 1Cu 1dxz -0.032379 0.019155 -0.036763 0.020222 -0.015208 0.014539 1Cu 1dyz 0.005255 0.011418 -0.011298 -0.128833 -0.015252 0.016667 1Cu 1dx2y2 0.001390 0.021373 0.054087 -0.007443 0.015848 -0.016226 1Cu 1dxy -0.024203 -0.027555 0.016444 -0.047680 0.038267 -0.038684 1Cu 2dz2 -0.044726 0.035611 0.069127 0.101614 0.040418 -0.045430 1Cu 2dxz 0.075585 -0.044171 0.089521 -0.045822 0.037237 -0.038789 1Cu 2dyz -0.012481 -0.026238 0.027839 0.313946 0.033380 -0.037873 1Cu 2dx2y2 -0.002930 -0.049567 -0.131747 0.022073 -0.041022 0.046585 1Cu 2dxy 0.056175 0.065684 -0.041796 0.117573 -0.082977 0.085942 1Cu 3dz2 0.092378 -0.064318 -0.170042 -0.242177 -0.067796 0.089457 1Cu 3dxz -0.136944 0.074159 -0.216279 0.081593 -0.076589 0.093103 1Cu 3dyz 0.039223 0.027664 -0.066629 -0.688229 -0.046549 0.061928 1Cu 3dx2y2 0.000095 0.081574 0.318921 -0.071252 0.096018 -0.124677 1Cu 3dxy -0.087712 -0.136086 0.119090 -0.266462 0.105694 -0.125267 1Cu 4pz -0.375970 0.292514 0.092368 -0.003114 0.045316 -0.008498 1Cu 4px -0.024050 0.193024 -0.271702 0.017018 -0.146449 -0.006762 1Cu 4py -0.326855 -0.369867 -0.008399 -0.001446 -0.168245 0.097315 1Cu 4dz2 -0.058537 0.080873 -0.047304 0.113122 -0.057205 0.082641 1Cu 4dxz 0.099320 0.004520 -0.046606 -0.002186 -0.145139 0.175437 1Cu 4dyz -0.131158 0.079057 -0.017528 0.356673 0.039053 -0.036382 1Cu 4dx2y2 -0.060835 -0.082039 0.058300 0.052484 0.162306 -0.208978 1Cu 4dxy -0.033348 0.055615 0.050165 0.139748 -0.030473 -0.011899 1Cu 1f0 0.001903 0.014296 -0.014062 -0.004804 0.005590 0.003364 1Cu 1f+1 -0.003901 0.001353 0.010790 0.005526 0.001641 -0.008024 1Cu 1f-1 0.024628 -0.000135 0.000262 -0.009319 0.007873 -0.007537 1Cu 1f+2 -0.005477 0.018032 0.015889 -0.005836 -0.000565 -0.010643 1Cu 1f-2 0.008565 0.011720 0.005743 0.018102 0.009601 -0.012776 1Cu 1f+3 0.001078 -0.008412 0.019464 -0.001539 -0.006388 -0.005495 1Cu 1f-3 0.001222 -0.004276 0.012516 -0.010357 0.002968 -0.009849 2C 1s -0.023860 0.001463 0.016879 0.012460 0.001074 0.000152 2C 2s -0.004669 0.000255 0.003852 -0.002520 0.000750 0.000827 2C 3s -2.409011 0.185353 1.694149 1.691161 0.081126 -0.068221 2C 4s 12.270173 -0.959631 -8.616825 -8.546238 -0.463088 0.296639 2C 5s -4.320142 -0.054959 2.764391 -0.650394 0.025496 0.008847 2C 1pz -0.267716 0.026261 0.181665 0.213199 0.008023 -0.013527 2C 1px -0.047120 0.006975 0.030647 0.037432 -0.002669 -0.007754 2C 1py -0.191884 0.016870 0.132443 0.144309 0.005656 -0.007848 2C 2pz 5.718211 -0.511328 -4.023895 -4.247701 -0.243962 0.187039 2C 2px 1.002779 -0.101463 -0.710250 -0.763710 -0.018668 0.063033 2C 2py 3.987467 -0.356373 -2.832143 -2.841330 -0.158502 0.082683 2C 3pz -0.197197 -0.071756 0.060967 -0.676308 -0.038362 0.009589 2C 3px 0.006807 -0.042146 -0.032943 -0.174398 0.018772 0.008563 2C 3py -0.248845 -0.003922 0.175764 -0.311635 -0.015185 0.021240 2C 1dz2 0.261173 -0.023901 -0.197710 -0.183024 -0.006184 0.007659 2C 1dxz 0.114664 -0.008940 -0.086894 -0.081168 -0.011842 -0.003577 2C 1dyz 0.356064 -0.032574 -0.267871 -0.274197 -0.015853 0.005696 2C 1dx2y2 -0.097362 0.014002 0.073585 0.078065 0.004577 -0.001249 2C 1dxy 0.070554 -0.001469 -0.051660 -0.059152 -0.011985 -0.003203 2C 2dz2 1.386931 -0.136580 -0.972947 -1.002324 -0.066587 0.024538 2C 2dxz 0.686275 -0.074813 -0.478731 -0.474790 -0.014746 0.015548 2C 2dyz 1.809109 -0.156059 -1.275813 -1.318715 -0.076708 0.076045 2C 2dx2y2 -0.641622 0.037945 0.450692 0.439583 0.036685 0.002383 2C 2dxy 0.296382 -0.032781 -0.201056 -0.238735 -0.003322 0.030849 2C 1f0 0.230918 -0.016303 -0.163954 -0.148651 -0.005615 -0.001538 2C 1f+1 0.101923 -0.007318 -0.077801 -0.102505 -0.010431 0.009468 2C 1f-1 0.857172 -0.060140 -0.597780 -0.541165 -0.030123 0.010371 2C 1f+2 -0.304096 0.017241 0.221384 0.215856 0.013520 -0.009791 2C 1f-2 0.549065 -0.031961 -0.371800 -0.319662 -0.011319 0.010219 2C 1f+3 -0.164513 -0.001849 0.104747 0.076806 0.004482 -0.001268 2C 1f-3 0.220072 0.000656 -0.153365 -0.138510 -0.008640 0.002107 3C 1s 0.001483 0.023920 0.015774 -0.013746 0.001013 0.000075 3C 2s 0.000328 0.004754 0.003994 0.002213 0.000657 -0.001009 3C 3s 0.180363 2.411805 1.549213 -1.821788 0.076686 0.113979 3C 4s -0.949896-12.298729 -7.886539 9.220027 -0.428249 -0.524556 3C 5s -0.083673 4.324825 2.779394 0.417769 0.024667 0.227696 3C 1pz 0.013710 0.172279 0.107471 -0.138012 0.002588 0.010348 3C 1px 0.012254 0.109717 0.068573 -0.090781 0.009788 0.001835 3C 1py -0.025380 -0.263738 -0.160527 0.223397 -0.004858 -0.019308 3C 2pz -0.312382 -3.563295 -2.303905 2.724010 -0.110733 -0.136049 3C 2px -0.233387 -2.323993 -1.490560 1.796467 -0.157062 -0.058503 3C 2py 0.510150 5.650394 3.608903 -4.505334 0.203582 0.280326 3C 3pz 0.001202 0.225846 0.173752 0.260156 -0.005795 0.014245 3C 3px -0.021146 0.136801 0.110164 0.186631 -0.028145 0.004271 3C 3py 0.081249 -0.179644 -0.091929 -0.675939 0.028721 -0.006051 3C 1dz2 0.000882 0.087665 0.060696 -0.061705 -0.003109 -0.000040 3C 1dxz -0.010501 -0.115796 -0.080212 0.094356 0.003943 -0.008497 3C 1dyz 0.030765 0.316924 0.216225 -0.263870 0.021149 0.006801 3C 1dx2y2 0.027411 0.244807 0.168564 -0.187718 0.018795 -0.000928 3C 1dxy 0.015992 0.208604 0.144045 -0.166869 -0.002957 0.009641 3C 2dz2 0.048273 0.357266 0.226292 -0.297589 -0.005057 0.031317 3C 2dxz -0.048231 -0.684774 -0.444000 0.510274 -0.011074 -0.023690 3C 2dyz 0.131678 1.569778 1.003764 -1.239020 0.052025 0.108078 3C 2dx2y2 0.138700 1.390835 0.885337 -1.053033 0.055198 0.033117 3C 2dxy 0.110339 1.108153 0.707234 -0.862664 0.074512 0.035684 3C 1f0 0.039695 0.440881 0.281530 -0.296922 0.014280 0.009330 3C 1f+1 0.001712 -0.260871 -0.164199 0.163997 -0.007846 -0.018086 3C 1f-1 -0.006989 -0.124711 -0.074495 0.065699 -0.000107 0.005296 3C 1f+2 0.044919 0.774528 0.491152 -0.506599 0.026202 0.024274 3C 1f-2 0.023521 0.338045 0.224988 -0.260117 0.013756 0.012491 3C 1f+3 -0.029439 -0.521922 -0.338702 0.366615 -0.010525 -0.017430 3C 1f-3 0.009172 0.077248 0.055011 -0.091888 0.010853 0.006552 4C 1s 0.011132 -0.000855 -0.012322 -0.005687 -0.001812 0.000887 4C 2s -0.004461 0.000689 -0.006423 0.007600 -0.002961 0.000362 4C 3s 1.969993 -0.237694 -1.455386 -1.642997 0.006132 0.148224 4C 4s -9.807388 1.153051 7.400507 8.026176 0.007901 -0.794083 4C 5s 1.539141 0.037253 -0.959919 -1.304632 -0.100391 -0.115284 4C 1pz -0.330811 0.024870 0.248173 0.200583 0.024022 -0.014896 4C 1px -0.056615 0.000417 0.048078 0.037361 0.010900 0.025551 4C 1py -0.212641 0.020387 0.155948 0.130456 0.017463 0.004138 4C 2pz 6.407395 -0.476213 -4.308652 -4.052347 -0.271158 0.176250 4C 2px 0.876650 0.067443 -0.741991 -0.722852 -0.321307 -0.407780 4C 2py 4.000448 -0.273363 -2.720954 -2.590063 -0.278872 -0.072245 4C 3pz -0.541068 -0.143711 0.095831 -2.961828 -0.103298 -0.029598 4C 3px -0.126499 0.048779 0.017699 -0.537939 -0.081863 0.006935 4C 3py -0.360427 -0.137480 0.040175 -2.013687 -0.084951 -0.034525 4C 1dz2 -0.206516 0.009370 0.151206 0.139495 0.016510 0.008095 4C 1dxz -0.088348 0.004243 0.042117 0.022111 -0.009062 0.000598 4C 1dyz -0.364834 0.025660 0.275033 0.266032 0.013809 -0.000557 4C 1dx2y2 0.075578 0.014882 -0.024511 0.002411 0.000310 -0.024832 4C 1dxy -0.094810 0.020343 0.082218 0.091094 -0.013627 -0.013694 4C 2dz2 -1.571972 0.102054 1.073539 1.133483 0.105916 0.057742 4C 2dxz -0.829445 0.065411 0.453687 0.528211 0.012351 -0.070916 4C 2dyz -2.296976 0.220706 1.620548 1.650483 0.087795 -0.089202 4C 2dx2y2 0.685057 -0.029831 -0.358593 -0.497471 -0.069455 -0.055512 4C 2dxy -0.516222 0.084421 0.391506 0.329564 -0.044510 -0.142821 4C 1f0 0.121730 -0.008720 -0.118649 -0.119567 -0.014440 0.003254 4C 1f+1 0.160054 -0.012950 -0.178445 -0.160615 -0.000608 0.024760 4C 1f-1 0.678732 -0.065053 -0.499058 -0.487112 -0.027344 0.027474 4C 1f+2 -0.310975 0.024988 0.280549 0.278160 0.025885 0.004952 4C 1f-2 0.199508 -0.029145 -0.156823 -0.148404 -0.010673 -0.007652 4C 1f+3 0.130985 -0.000851 -0.075239 -0.066102 0.016890 0.016970 4C 1f-3 0.044481 -0.033425 -0.078238 -0.070460 0.013161 0.055489 5C 1s -0.000646 -0.011194 -0.011903 0.006566 -0.002138 -0.000940 5C 2s 0.001146 0.004438 -0.007233 -0.007323 -0.003395 -0.000229 5C 3s -0.221178 -1.974270 -1.311979 1.761889 -0.012033 -0.165948 5C 4s 1.056391 9.834790 6.707157 -8.628855 0.119259 0.869557 5C 5s 0.037152 -1.535020 -0.876183 1.389511 -0.037237 0.009494 5C 1pz 0.020896 0.187578 0.127092 -0.125491 0.014160 0.000814 5C 1px 0.007303 0.132079 0.086932 -0.083738 0.003751 0.029016 5C 1py -0.024337 -0.324661 -0.227877 0.217388 -0.024967 -0.004575 5C 2pz -0.350724 -3.499063 -2.193424 2.471965 -0.238091 -0.006360 5C 2px 0.001248 -2.789886 -1.607251 1.734460 0.110358 -0.323097 5C 2py 0.492120 6.188704 3.878340 -4.315471 0.336957 0.099571 5C 3pz -0.163864 0.321683 0.158211 1.774563 -0.068908 0.041651 5C 3px -0.020146 0.212804 0.113812 1.148761 -0.001676 0.089918 5C 3py 0.147120 -0.548969 -0.294463 -2.904966 0.107212 -0.127978 5C 1dz2 -0.020864 -0.076051 -0.072907 0.103851 -0.010599 -0.007862 5C 1dxz 0.002636 0.095269 0.050737 -0.039851 0.005345 -0.014559 5C 1dyz -0.021791 -0.339745 -0.238971 0.276312 -0.006527 -0.008364 5C 1dx2y2 0.000699 -0.195296 -0.109005 0.097439 0.005342 0.017719 5C 1dxy -0.020831 -0.177458 -0.120728 0.128230 -0.022153 0.004950 5C 2dz2 -0.060856 -0.442584 -0.368000 0.354075 -0.010617 -0.058727 5C 2dxz 0.085130 0.717098 0.398536 -0.579825 0.048008 -0.040928 5C 2dyz -0.181578 -2.087696 -1.353556 1.587193 -0.047491 -0.155258 5C 2dx2y2 -0.085219 -1.642165 -0.906345 1.186364 -0.057331 -0.058918 5C 2dxy -0.157780 -1.224028 -0.771959 0.997615 -0.096742 0.024002 5C 1f0 0.034647 0.381114 0.236060 -0.278879 0.028879 -0.014030 5C 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-0.009203 0.006558 -0.014637 0.000565 -0.003772 31O 2dxz -0.001228 -0.033136 0.062383 -0.072260 -0.011222 -0.031847 31O 2dyz 0.009906 -0.063871 0.025154 -0.008598 -0.031433 -0.046827 31O 2dx2y2 -0.005906 -0.006548 -0.023223 0.058173 -0.016029 -0.005261 31O 2dxy -0.001633 0.013441 -0.060901 0.069760 0.011870 0.030490 31O 1f0 0.001899 -0.056133 0.027695 0.008984 0.051905 0.061502 31O 1f+1 -0.020253 0.032858 -0.014145 0.044913 0.028645 0.070305 31O 1f-1 0.025413 -0.024967 0.004220 -0.015682 0.006076 -0.002951 31O 1f+2 -0.018487 -0.050178 0.014116 -0.001196 -0.009093 0.025958 31O 1f-2 0.017782 0.054684 -0.038671 0.055299 0.044861 0.070165 31O 1f+3 0.022818 -0.003470 0.001403 -0.005819 0.031577 0.020141 31O 1f-3 -0.005963 -0.039866 0.011586 -0.043644 -0.014982 -0.064572 32O 1s 0.000061 0.000015 -0.000469 -0.000092 0.000053 -0.000355 32O 2s 0.000317 0.000082 -0.001045 -0.000306 0.000721 -0.001820 32O 3s -0.005805 -0.001538 -0.006215 0.002607 -0.019446 0.032559 32O 4s 0.015342 0.003260 0.065021 -0.007659 0.089450 -0.122057 32O 5s 0.028691 0.024607 -0.033360 0.025006 -0.150665 0.171538 32O 1pz 0.004446 -0.003369 -0.013943 -0.010115 -0.003717 0.004143 32O 1px 0.005652 0.002947 0.034883 -0.005802 0.015284 -0.017082 32O 1py -0.001512 0.001995 -0.000789 0.000677 -0.005177 0.004746 32O 2pz -0.024320 0.015754 0.043151 0.082324 0.003044 -0.005818 32O 2px -0.022197 -0.004862 -0.094738 0.033127 -0.041882 0.047783 32O 2py 0.009315 -0.002300 0.021538 -0.001876 0.022537 -0.024833 32O 3pz -0.004809 -0.007472 0.003286 0.066345 0.025004 -0.033098 32O 3px 0.007070 0.006805 -0.006579 0.024126 -0.081915 0.088637 32O 3py 0.014087 0.014924 0.008814 0.006457 0.017553 -0.036729 32O 1dz2 0.002075 0.000139 0.001462 0.000068 0.005732 -0.004036 32O 1dxz -0.002168 -0.000248 0.007249 -0.000223 0.011445 -0.011788 32O 1dyz -0.002549 0.001815 0.004341 0.006323 -0.002556 0.001111 32O 1dx2y2 -0.002293 -0.000079 -0.015614 0.000471 -0.020717 0.023523 32O 1dxy -0.001024 -0.002685 -0.010295 0.003700 0.003198 -0.001709 32O 2dz2 -0.003257 0.003293 0.018570 0.020231 0.000360 -0.000640 32O 2dxz 0.008173 -0.004687 0.018791 -0.023108 0.018126 -0.017335 32O 2dyz -0.013546 0.007264 0.011689 0.039547 -0.000199 -0.001880 32O 2dx2y2 0.001139 -0.001370 -0.022309 -0.008054 -0.036261 0.035481 32O 2dxy -0.007576 0.000731 -0.024240 0.016431 -0.014115 0.017070 32O 1f0 -0.004822 -0.003212 0.008734 -0.004527 -0.216644 0.210754 32O 1f+1 0.001163 0.002980 -0.005231 -0.020308 0.141404 -0.138601 32O 1f-1 0.005043 0.005659 -0.027771 -0.004208 0.290438 -0.274707 32O 1f+2 0.005156 0.008442 -0.032062 0.011240 0.275585 -0.256614 32O 1f-2 -0.003183 -0.004336 -0.015460 0.005538 -0.050439 0.057399 32O 1f+3 0.005182 0.004735 -0.052005 -0.003063 0.183307 -0.156118 32O 1f-3 -0.009136 -0.015265 0.007561 0.000435 -0.465504 0.457552 33O 1s 0.000745 0.000256 0.000752 0.000494 0.000147 -0.000105 33O 2s 0.005612 0.000880 0.002618 0.001933 0.000076 0.000130 33O 3s -0.051050 -0.013638 0.037887 0.043106 0.013257 -0.007027 33O 4s 0.326352 0.026114 -0.210570 -0.249837 -0.087460 0.043501 33O 5s 0.249874 -0.032308 0.506573 1.287022 0.158630 0.114789 33O 1pz -0.027265 -0.007494 0.020777 0.020402 0.012752 0.004868 33O 1px 0.066920 -0.002795 0.037289 0.035867 0.006613 0.004836 33O 1py 0.019559 0.003053 0.035882 0.025320 0.008457 0.002688 33O 2pz 0.132780 0.029275 -0.114906 -0.147126 -0.059649 0.001501 33O 2px -0.203405 -0.002091 0.022350 0.038581 0.012630 -0.034150 33O 2py -0.041158 -0.016747 -0.088120 -0.078055 -0.027210 -0.003389 33O 3pz -0.203430 -0.031190 -0.377317 -0.307945 -0.025136 -0.055115 33O 3px -0.066477 0.002732 -0.056693 -0.281218 -0.024084 0.004732 33O 3py -0.101751 0.077450 -0.232358 -0.295456 -0.031581 -0.052691 33O 1dz2 -0.018686 0.009555 0.000730 -0.000201 -0.004351 -0.005518 33O 1dxz -0.005663 0.009110 -0.012409 -0.024693 0.004707 0.002994 33O 1dyz -0.027000 0.000179 0.003844 -0.015503 0.008907 0.001301 33O 1dx2y2 0.001910 0.009899 -0.002117 0.006464 -0.003925 -0.004904 33O 1dxy -0.012923 -0.001017 -0.007376 -0.015597 -0.000166 -0.001970 33O 2dz2 -0.011776 0.014564 0.007059 0.022082 -0.007809 0.006525 33O 2dxz -0.031278 -0.001861 0.052174 0.065534 0.022706 0.001838 33O 2dyz -0.034356 -0.007787 0.013395 0.021847 0.005226 0.015288 33O 2dx2y2 0.019027 0.013603 -0.041213 -0.053992 -0.007612 -0.008194 33O 2dxy 0.001863 0.006072 0.013629 0.008916 0.007599 -0.005889 33O 1f0 -0.035817 0.017519 -0.017596 -0.026743 -0.023796 -0.004171 33O 1f+1 0.046591 0.019214 0.023027 0.010145 -0.003845 0.016763 33O 1f-1 -0.070406 0.019736 -0.031552 0.003600 0.051244 -0.001821 33O 1f+2 -0.021456 0.026189 -0.027410 -0.017660 -0.000354 0.004337 33O 1f-2 0.041987 0.004284 0.020751 0.052609 0.041928 -0.009034 33O 1f+3 -0.020640 -0.018652 -0.013182 0.000607 -0.040816 0.002854 33O 1f-3 -0.038154 -0.012037 -0.018549 -0.053535 -0.031040 0.032005 34O 1s 0.000597 -0.000627 0.000652 -0.000529 0.000018 0.000225 34O 2s 0.002757 -0.005096 0.002244 -0.001967 -0.000489 0.000556 34O 3s -0.046472 0.043469 0.037348 -0.049797 0.022254 -0.005448 34O 4s 0.146924 -0.299975 -0.199647 0.278406 -0.111080 -0.008098 34O 5s 0.020189 -0.247477 0.419715 -1.269592 0.130447 -0.011203 34O 1pz 0.001365 -0.027648 0.035799 -0.029401 0.013045 -0.003616 34O 1px -0.009726 0.067604 -0.017374 0.018187 0.001690 -0.000930 34O 1py 0.012576 0.008832 -0.032722 0.038358 -0.013231 0.004251 34O 2pz -0.014339 0.069326 -0.074174 0.065561 -0.035442 0.010739 34O 2px 0.097109 -0.221503 -0.077246 0.136262 -0.058038 0.005600 34O 2py -0.052043 0.015380 0.079951 -0.122552 0.051146 -0.010626 34O 3pz 0.066197 0.088675 -0.166164 0.300301 -0.012687 0.001974 34O 3px 0.108598 0.069353 -0.145187 -0.035634 -0.000500 0.053076 34O 3py 0.007750 -0.214759 0.343193 -0.435109 0.032354 -0.036103 34O 1dz2 -0.012092 -0.009812 -0.001284 0.004745 0.000285 -0.002179 34O 1dxz -0.000367 0.000461 0.007612 -0.004127 -0.005541 0.002685 34O 1dyz 0.002476 -0.026858 -0.000427 -0.021005 -0.002401 -0.003842 34O 1dx2y2 -0.009971 -0.015350 0.008073 -0.025819 -0.010665 0.003896 34O 1dxy 0.003091 -0.014772 -0.006812 0.007404 -0.001292 -0.003718 34O 2dz2 -0.032732 0.002378 0.027383 -0.036956 0.014543 -0.005343 34O 2dxz -0.010821 0.021981 0.007345 -0.022873 -0.009491 -0.005423 34O 2dyz 0.002808 -0.028441 -0.016437 0.022897 -0.006131 0.002270 34O 2dx2y2 0.019148 -0.031714 -0.052629 0.087484 -0.025309 0.017822 34O 2dxy -0.020438 -0.003630 0.006007 0.004453 0.018527 0.006197 34O 1f0 -0.011949 0.002240 -0.002756 0.049075 -0.037804 -0.013237 34O 1f+1 0.002145 -0.050131 0.032908 -0.016863 -0.031551 -0.003596 34O 1f-1 0.042889 0.034768 -0.023332 0.029128 -0.064183 -0.018072 34O 1f+2 -0.001352 -0.014780 0.010929 0.025960 -0.019927 0.012317 34O 1f-2 -0.001912 -0.073726 0.028735 -0.046359 0.019625 0.015791 34O 1f+3 -0.002083 0.023891 -0.001453 0.013808 0.032530 0.008461 34O 1f-3 -0.016010 0.050768 -0.023122 0.018784 0.012331 0.023763 35O 1s -0.000550 0.000617 0.000408 0.000312 0.000827 -0.000524 35O 2s -0.000986 0.002839 0.000574 0.000779 0.003402 -0.003195 35O 3s 0.061679 -0.047989 0.077627 0.065688 -0.044766 0.068479 35O 4s -0.096653 0.149387 -0.374468 -0.345695 0.100805 -0.233742 35O 5s -0.187192 0.067522 0.355170 1.180498 0.583812 -0.642386 35O 1pz 0.019588 -0.011246 0.044713 0.037416 0.004331 0.003287 35O 1px -0.044283 -0.012126 -0.020770 -0.014909 -0.009232 0.007397 35O 1py 0.004989 -0.003401 0.028568 0.016029 0.000985 0.003427 35O 2pz -0.041409 0.041487 -0.108409 -0.097990 0.010205 -0.035120 35O 2px -0.041587 0.107446 -0.152529 -0.156004 0.103878 -0.186145 35O 2py -0.084929 0.035416 -0.157809 -0.125691 0.046302 -0.085720 35O 3pz -0.114631 -0.009707 -0.322501 -0.434749 -0.088382 0.112458 35O 3px -0.270929 0.067445 -0.161557 0.079206 0.195044 -0.206714 35O 3py -0.120341 0.108872 -0.226947 -0.233077 0.009829 -0.007874 35O 1dz2 -0.023450 0.014551 -0.009862 -0.024267 0.004144 -0.009681 35O 1dxz -0.000660 0.001954 0.008090 0.014336 0.005456 -0.005194 35O 1dyz -0.029287 -0.004701 0.004158 -0.014266 0.009102 -0.010355 35O 1dx2y2 0.001811 0.003105 -0.001836 0.007013 0.005863 0.001657 35O 1dxy 0.000096 0.003879 0.011896 0.015338 0.001851 -0.003950 35O 2dz2 0.011685 -0.005445 0.055131 0.064344 -0.013348 0.026479 35O 2dxz -0.011734 0.017011 -0.009129 0.020932 0.020331 -0.028567 35O 2dyz -0.040944 0.003328 0.013578 0.029871 0.022026 -0.025750 35O 2dx2y2 -0.023033 0.035057 -0.058986 -0.070438 0.016912 -0.039991 35O 2dxy -0.063031 0.027825 -0.062656 -0.050711 0.034704 -0.054565 35O 1f0 0.025601 0.040124 0.005443 0.015779 -0.047671 -0.005989 35O 1f+1 -0.033505 0.006103 -0.012370 -0.042307 0.055863 -0.058140 35O 1f-1 -0.006824 -0.003447 0.008337 0.049489 -0.027163 0.079744 35O 1f+2 0.022062 0.013611 0.005100 0.013431 -0.030337 0.031613 35O 1f-2 -0.083294 0.022582 -0.039280 -0.036085 -0.036142 -0.017557 35O 1f+3 0.012819 0.005992 0.015030 0.020715 -0.020683 0.026335 35O 1f-3 0.049868 -0.001509 0.035460 0.012737 -0.011512 -0.009089 594 595 596 597 598 599 5.16269 5.17981 5.18613 5.18760 5.19060 5.20448 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000005 0.000799 -0.000015 -0.000717 0.000530 -0.001670 0Cu 2s -0.000065 0.001194 -0.000013 -0.001003 0.000561 -0.002427 0Cu 3s -0.000179 0.013001 -0.000239 -0.011547 0.008234 -0.027043 0Cu 4s 0.001141 -0.023485 -0.000134 0.020277 -0.012648 0.048886 0Cu 5s -0.003895 0.069194 0.001577 -0.058821 -0.005664 -0.214769 0Cu 6s -0.044516 -0.024181 -0.018582 0.021500 0.007466 0.117879 0Cu 1pz -0.000757 0.003667 0.001174 0.009682 0.000209 -0.002782 0Cu 1px 0.000255 0.001528 -0.000059 0.002747 0.002269 -0.000764 0Cu 1py 0.000142 -0.000118 0.000341 0.000792 -0.009997 -0.003512 0Cu 2pz 0.003085 -0.015069 -0.004848 -0.040607 -0.001146 0.009718 0Cu 2px -0.001106 -0.006504 0.000348 -0.011280 -0.009770 0.003639 0Cu 2py -0.000779 0.000750 -0.001196 -0.003757 0.041984 0.012233 0Cu 3pz -0.005984 0.030615 0.009955 0.089045 0.004651 -0.005852 0Cu 3px 0.002560 0.014955 -0.001695 0.022847 0.023254 -0.011539 0Cu 3py 0.003033 -0.003596 0.000851 0.011616 -0.092536 -0.007234 0Cu 1dz2 0.001765 -0.004206 0.017040 -0.020134 -0.000193 -0.014916 0Cu 1dxz 0.001173 0.008971 0.011704 0.028858 0.006779 0.008484 0Cu 1dyz 0.001872 0.002130 -0.004300 0.001125 0.011579 -0.007790 0Cu 1dx2y2 -0.001025 0.003399 0.010371 0.009054 0.013652 -0.000445 0Cu 1dxy 0.000572 -0.006902 -0.002842 0.014530 -0.039843 0.027791 0Cu 2dz2 -0.004153 0.008848 -0.040847 0.043795 0.001573 0.036628 0Cu 2dxz -0.002856 -0.019527 -0.026958 -0.062335 -0.015346 -0.021069 0Cu 2dyz -0.005088 -0.003655 0.010230 -0.001874 -0.023189 0.019840 0Cu 2dx2y2 0.002055 -0.006407 -0.024422 -0.020004 -0.029703 0.000757 0Cu 2dxy -0.001898 0.016332 0.006054 -0.032495 0.087476 -0.065633 0Cu 3dz2 0.004748 -0.011626 0.063627 -0.065604 -0.007922 -0.065039 0Cu 3dxz 0.005225 0.032265 0.039111 0.089941 0.022631 0.032327 0Cu 3dyz 0.008868 0.002657 -0.016483 0.002273 0.023407 -0.042025 0Cu 3dx2y2 -0.001134 0.003235 0.033188 0.032757 0.042929 0.004072 0Cu 3dxy 0.005041 -0.028059 -0.009125 0.048284 -0.131333 0.099489 0Cu 4pz 0.015168 -0.110016 -0.028054 -0.347565 -0.033583 -0.061984 0Cu 4px -0.006897 -0.053647 0.010665 -0.084945 -0.085286 0.065290 0Cu 4py -0.018300 0.026216 0.004387 -0.062360 0.368244 -0.065461 0Cu 4dz2 0.001954 -0.020155 -0.021330 -0.060763 0.000349 0.034383 0Cu 4dxz -0.023071 0.049019 -0.006275 0.059711 -0.020095 -0.122720 0Cu 4dyz 0.020687 -0.021065 0.103595 -0.007532 0.044934 0.111299 0Cu 4dx2y2 0.021476 -0.013714 -0.052757 0.043583 0.043919 0.133234 0Cu 4dxy 0.027127 -0.015734 -0.000834 -0.005811 -0.042680 -0.030491 0Cu 1f0 0.000372 -0.002336 -0.002533 0.000363 -0.004851 0.006679 0Cu 1f+1 0.000146 0.000935 0.003626 0.001955 -0.001544 0.000767 0Cu 1f-1 0.000447 -0.000175 0.000877 0.008195 -0.003637 0.022100 0Cu 1f+2 0.001348 -0.001167 0.001944 -0.005613 -0.005647 -0.003315 0Cu 1f-2 0.001398 -0.000709 -0.003451 0.002368 -0.007509 0.008507 0Cu 1f+3 -0.000817 0.002275 0.000898 0.002255 0.002815 0.001081 0Cu 1f-3 0.001166 0.000378 -0.000384 -0.000595 -0.001848 0.000128 1Cu 1s -0.000031 0.000767 -0.000013 -0.000688 0.000516 -0.001710 1Cu 2s 0.000009 0.001135 -0.000022 -0.000954 0.000541 -0.002486 1Cu 3s -0.000418 0.012454 -0.000210 -0.011068 0.008005 -0.027698 1Cu 4s -0.000077 -0.022385 0.000882 0.019324 -0.012224 0.050057 1Cu 5s 0.001895 0.065975 -0.003316 -0.055772 -0.006797 -0.217356 1Cu 6s 0.045216 -0.023621 0.018804 0.019677 0.007662 0.118579 1Cu 1pz -0.000778 -0.003687 0.000485 -0.009744 -0.000237 0.002817 1Cu 1px 0.000242 -0.001546 -0.000249 -0.002746 -0.002291 0.000772 1Cu 1py 0.000162 0.000142 0.000228 -0.000818 0.010023 0.003572 1Cu 2pz 0.003174 0.015161 -0.001968 0.040855 0.001287 -0.009828 1Cu 2px -0.001056 0.006585 0.001130 0.011276 0.009872 -0.003674 1Cu 2py -0.000862 -0.000851 -0.000695 0.003840 -0.042105 -0.012435 1Cu 3pz -0.006188 -0.030864 0.003712 -0.089476 -0.005128 0.005807 1Cu 3px 0.002494 -0.015187 -0.003278 -0.022827 -0.023547 0.011626 1Cu 3py 0.003208 0.003832 -0.000462 -0.011590 0.092891 0.007322 1Cu 1dz2 -0.001854 -0.004208 -0.018425 -0.018965 -0.000388 -0.015129 1Cu 1dxz -0.001170 0.009031 -0.009842 0.029557 0.006871 0.008817 1Cu 1dyz -0.001973 0.002003 0.004138 0.000859 0.011724 -0.008049 1Cu 1dx2y2 0.001193 0.003773 -0.009917 0.009738 0.013679 -0.000697 1Cu 1dxy -0.000499 -0.006700 0.003780 0.014255 -0.039946 0.028119 1Cu 2dz2 0.004336 0.008843 0.043805 0.040982 0.002031 0.037180 1Cu 2dxz 0.002856 -0.019618 0.022955 -0.063981 -0.015542 -0.021825 1Cu 2dyz 0.005339 -0.003304 -0.009884 -0.001246 -0.023533 0.020566 1Cu 2dx2y2 -0.002486 -0.007400 0.023431 -0.021535 -0.029763 0.001319 1Cu 2dxy 0.001713 0.015840 -0.008147 -0.031880 0.087690 -0.066344 1Cu 3dz2 -0.005122 -0.011764 -0.067791 -0.061075 -0.008720 -0.066082 1Cu 3dxz -0.005352 0.031969 -0.033285 0.092357 0.022902 0.033489 1Cu 3dyz -0.009450 0.001914 0.016353 0.001207 0.023952 -0.043309 1Cu 3dx2y2 0.002064 0.005313 -0.031543 0.034433 0.043099 0.003400 1Cu 3dxy -0.004724 -0.027104 0.012327 0.047297 -0.131436 0.100478 1Cu 4pz 0.015731 0.111123 -0.003858 0.348245 0.035162 0.063071 1Cu 4px -0.006340 0.054423 0.016522 0.084923 0.086221 -0.065668 1Cu 4py -0.018674 -0.027107 0.010396 0.061540 -0.369736 0.066469 1Cu 4dz2 -0.001546 -0.021790 0.016187 -0.061616 -0.000144 0.034704 1Cu 4dxz 0.023229 0.047225 0.010845 0.059086 -0.020785 -0.122693 1Cu 4dyz -0.019151 -0.019767 -0.107272 0.001356 0.043445 0.113215 1Cu 4dx2y2 -0.022200 -0.011735 0.054422 0.040463 0.045683 0.133793 1Cu 4dxy -0.027020 -0.015637 -0.000811 -0.006043 -0.043754 -0.028655 1Cu 1f0 0.000377 0.002259 -0.002468 -0.000143 0.004899 -0.006898 1Cu 1f+1 0.000136 -0.000966 0.003380 -0.002224 0.001419 -0.000909 1Cu 1f-1 0.000423 0.000195 0.000400 -0.008207 0.003693 -0.022467 1Cu 1f+2 0.001307 0.001359 0.002315 0.005445 0.005812 0.003454 1Cu 1f-2 0.001435 0.000915 -0.003821 -0.002031 0.007646 -0.008775 1Cu 1f+3 -0.000844 -0.002262 0.000730 -0.002451 -0.003033 -0.000970 1Cu 1f-3 0.001143 -0.000241 -0.000295 0.000653 0.001994 -0.000418 2C 1s -0.000085 -0.000647 0.000075 0.000341 0.000172 0.000181 2C 2s -0.000162 -0.000640 0.000201 0.000141 0.000128 -0.000077 2C 3s 0.009096 -0.037004 -0.013320 0.035561 0.002930 0.023537 2C 4s -0.025894 0.183885 0.039061 -0.179391 -0.029768 -0.125498 2C 5s -0.047602 0.041592 0.048171 0.016290 -0.067872 -0.145934 2C 1pz 0.005042 -0.007830 -0.006524 0.006314 -0.004748 -0.004519 2C 1px -0.003336 -0.005882 0.003137 -0.003489 0.010912 0.021661 2C 1py -0.001083 -0.000434 0.001064 0.001530 0.003355 0.006421 2C 2pz -0.065778 0.032518 0.064396 -0.087226 0.078633 0.002477 2C 2px 0.108511 0.035832 -0.087708 0.065868 -0.206638 -0.221896 2C 2py 0.054665 0.043483 -0.050763 -0.044164 -0.094471 -0.091310 2C 3pz -0.005741 0.011745 -0.000674 -0.013282 -0.019705 -0.030682 2C 3px -0.021641 0.014754 0.040506 0.005813 -0.000340 -0.081154 2C 3py -0.016178 0.027810 0.022518 -0.005327 -0.006280 -0.045707 2C 1dz2 0.005236 0.018610 -0.003999 -0.002195 -0.015171 -0.014280 2C 1dxz -0.004976 0.006281 0.003852 -0.013975 0.013022 0.020726 2C 1dyz 0.000160 -0.014159 -0.001115 0.004657 -0.000426 -0.009221 2C 1dx2y2 -0.000151 0.009632 -0.000019 0.000858 -0.002318 0.000756 2C 1dxy -0.004948 -0.008872 0.004682 -0.012118 0.015689 0.018577 2C 2dz2 -0.001666 0.033239 0.008174 -0.044593 0.014804 0.061014 2C 2dxz 0.006691 0.061904 -0.010847 0.007456 -0.055798 -0.135149 2C 2dyz 0.023577 -0.018642 -0.017857 -0.008479 -0.034865 -0.039117 2C 2dx2y2 0.037741 -0.002975 -0.028095 0.016296 -0.055772 -0.022681 2C 2dxy -0.099275 0.005034 0.081226 0.020861 0.106736 -0.054967 2C 1f0 0.017846 0.041015 -0.004351 -0.007702 -0.025697 0.021052 2C 1f+1 -0.020480 0.016466 0.011761 -0.011192 0.017837 -0.023619 2C 1f-1 -0.005963 0.016942 -0.002294 -0.013148 -0.002877 0.001058 2C 1f+2 -0.006879 0.031616 0.000884 -0.009260 0.000019 -0.000505 2C 1f-2 -0.002850 0.024841 0.016280 -0.013864 0.006568 -0.031915 2C 1f+3 0.009417 -0.008475 0.005600 0.008184 -0.002491 -0.015255 2C 1f-3 0.000063 -0.010961 0.004131 0.004996 0.002898 0.002346 3C 1s 0.000076 -0.000895 -0.000449 0.000055 -0.000080 -0.000168 3C 2s -0.000076 -0.000795 -0.000373 -0.000020 0.000239 -0.000152 3C 3s 0.015563 -0.058634 -0.032813 0.012100 -0.030434 -0.010157 3C 4s -0.084886 0.306532 0.190166 -0.052475 0.152920 0.061657 3C 5s 0.008253 0.024541 -0.058609 -0.043838 0.030039 0.103970 3C 1pz 0.005325 0.000769 0.002477 0.006341 -0.002296 0.004958 3C 1px -0.003993 -0.005598 -0.007408 -0.010379 -0.005275 -0.010367 3C 1py -0.001570 0.009712 0.002229 -0.005179 0.001799 0.000532 3C 2pz -0.119706 0.054552 -0.020309 -0.129508 0.038650 -0.042356 3C 2px 0.107376 0.105808 0.160015 0.198601 0.094032 0.139297 3C 2py 0.039197 -0.090984 -0.097338 0.026206 -0.054657 -0.014497 3C 3pz 0.012769 0.019036 0.009996 -0.007445 0.004383 0.016707 3C 3px -0.020288 0.010594 -0.029848 -0.005169 0.016219 0.003220 3C 3py 0.003430 -0.021404 -0.000990 0.013375 -0.017609 -0.011377 3C 1dz2 0.005248 -0.012575 0.004100 0.014819 0.007776 0.001950 3C 1dxz -0.004061 -0.006771 -0.001349 -0.007508 -0.007898 -0.005792 3C 1dyz -0.004043 0.009748 -0.011794 -0.016356 -0.009435 -0.004055 3C 1dx2y2 -0.000149 -0.021303 -0.006646 -0.003394 -0.009616 -0.010335 3C 1dxy 0.007629 0.001989 0.002055 0.013702 0.004809 0.006733 3C 2dz2 0.060059 -0.013042 0.036269 0.066970 -0.007113 0.008022 3C 2dxz -0.097080 -0.000029 -0.060734 -0.094559 0.027476 -0.020768 3C 2dyz -0.010009 0.017091 -0.038239 -0.012287 -0.007530 0.018924 3C 2dx2y2 -0.002216 -0.071272 -0.025300 0.021441 -0.002379 0.002588 3C 2dxy -0.017663 -0.038947 -0.056368 -0.067556 -0.037798 -0.061864 3C 1f0 -0.005710 -0.018737 -0.001196 -0.000719 -0.008273 -0.005317 3C 1f+1 0.013044 -0.009935 0.004281 0.016117 0.008942 -0.001667 3C 1f-1 -0.000783 0.050734 -0.009376 -0.021299 -0.004149 0.015739 3C 1f+2 0.001249 -0.026509 -0.016968 0.000168 -0.008790 0.004206 3C 1f-2 -0.004619 0.015974 -0.001163 -0.008733 -0.003149 -0.003633 3C 1f+3 -0.024609 0.016689 0.000147 -0.022661 -0.004030 0.005255 3C 1f-3 -0.011595 -0.017337 -0.008548 -0.005394 -0.005534 0.003433 4C 1s -0.000233 0.000329 0.000234 -0.000173 0.000292 -0.000792 4C 2s -0.000462 0.000612 0.000390 -0.000114 0.000666 -0.001380 4C 3s -0.015130 -0.000910 0.024323 -0.027698 0.003079 0.015019 4C 4s 0.084230 0.000374 -0.131216 0.137181 -0.032027 -0.058007 4C 5s 0.026230 -0.008122 -0.041713 0.013770 -0.031257 -0.115288 4C 1pz -0.004338 0.007131 0.005461 0.005925 0.001409 0.014528 4C 1px 0.004195 0.002115 -0.001971 -0.014544 0.000159 -0.016987 4C 1py 0.001049 -0.018832 -0.001293 0.003922 0.001765 -0.000536 4C 2pz 0.035275 0.002518 -0.027353 -0.240970 0.060376 -0.015490 4C 2px -0.050599 0.180727 -0.002892 0.536989 -0.286406 -0.314344 4C 2py -0.001770 0.134709 -0.007422 0.051392 -0.080592 -0.124192 4C 3pz -0.042048 0.054575 0.048202 -0.011632 -0.097570 -0.261913 4C 3px 0.021552 -0.022997 -0.060537 -0.040814 0.007799 0.079296 4C 3py -0.013733 0.031809 0.002148 -0.025039 -0.055413 -0.126865 4C 1dz2 -0.000992 0.022554 -0.004721 -0.009034 -0.001850 0.008987 4C 1dxz -0.000876 0.010665 0.008671 -0.000009 0.002923 0.001478 4C 1dyz 0.007816 -0.021609 0.001202 0.006691 0.001749 0.005258 4C 1dx2y2 0.010277 0.019800 0.005279 -0.005169 -0.008118 -0.004112 4C 1dxy -0.015555 0.003108 -0.009071 0.008110 0.006665 0.007210 4C 2dz2 0.013974 -0.053956 0.004732 -0.141083 0.087224 0.183404 4C 2dxz -0.047462 0.101055 0.029729 0.270412 -0.131895 -0.254534 4C 2dyz -0.013824 -0.030993 0.000869 0.035795 0.026215 0.024076 4C 2dx2y2 -0.021153 0.049772 0.000827 0.008757 0.003491 -0.031506 4C 2dxy 0.039365 0.075545 -0.030840 0.186439 -0.174127 -0.232182 4C 1f0 0.001011 -0.038702 0.020915 -0.003539 0.025084 -0.027371 4C 1f+1 -0.008141 -0.004109 -0.010550 0.015905 -0.013667 0.018042 4C 1f-1 -0.002013 -0.009360 -0.012601 -0.031169 0.005397 0.002722 4C 1f+2 0.008559 -0.052437 -0.022725 -0.003934 0.007192 0.037534 4C 1f-2 0.005464 -0.008978 0.006866 0.052763 -0.019802 -0.008581 4C 1f+3 0.011182 0.010779 0.019571 -0.013681 0.012191 0.034700 4C 1f-3 -0.000275 -0.013604 0.012158 -0.033672 0.027348 0.031546 5C 1s 0.000215 0.000306 0.000327 0.000037 0.000035 -0.000536 5C 2s 0.000615 0.000302 0.000242 0.000121 -0.000233 -0.001143 5C 3s -0.012635 0.042654 0.045507 0.004266 0.034272 0.035928 5C 4s 0.034536 -0.216305 -0.220011 -0.032702 -0.159419 -0.151695 5C 5s -0.002600 -0.055762 0.012214 0.013219 0.056539 0.089560 5C 1pz -0.000712 -0.020013 -0.006384 0.003968 0.005907 -0.006692 5C 1px 0.004926 -0.005412 -0.000411 0.003662 -0.017270 0.010674 5C 1py -0.002341 -0.003733 0.006828 0.002162 0.001622 -0.001404 5C 2pz -0.039152 0.054987 0.027348 -0.132651 -0.144229 -0.030486 5C 2px 0.005883 0.237864 0.110941 0.288140 0.561333 0.116202 5C 2py 0.063399 -0.054419 -0.066814 0.092605 0.040924 0.035517 5C 3pz -0.026386 0.038970 -0.015297 -0.010973 0.068498 0.087263 5C 3px 0.040852 0.013709 0.030398 -0.038649 -0.002894 0.025768 5C 3py 0.019951 -0.048351 0.016322 0.022056 -0.105905 -0.126400 5C 1dz2 0.011810 -0.021970 -0.001013 0.014779 0.002868 -0.007709 5C 1dxz -0.012955 -0.012782 0.010449 -0.001240 0.007456 0.005562 5C 1dyz -0.002226 0.023207 0.001873 -0.006274 0.004037 0.004366 5C 1dx2y2 -0.001956 -0.016166 -0.002949 0.005039 0.003286 -0.005189 5C 1dxy -0.006221 -0.005009 0.010296 -0.001335 -0.001963 0.004748 5C 2dz2 -0.040314 -0.057989 -0.015433 -0.079543 -0.069516 -0.032679 5C 2dxz 0.059982 0.025733 0.036421 0.139566 0.106458 0.032534 5C 2dyz -0.005396 0.098310 0.067430 0.076176 0.141149 0.069345 5C 2dx2y2 -0.008124 0.071460 0.050605 0.107678 0.179305 0.068872 5C 2dxy 0.006505 -0.049611 -0.001909 -0.139776 -0.236928 -0.109666 5C 1f0 -0.002525 -0.003882 0.016841 0.023264 0.012936 0.016820 5C 1f+1 0.005272 -0.003724 -0.018827 -0.023881 -0.020120 -0.013903 5C 1f-1 0.003919 -0.051266 -0.010798 0.026473 0.033361 -0.018659 5C 1f+2 0.006417 0.013363 -0.019287 -0.007976 0.009746 -0.015811 5C 1f-2 -0.002887 -0.044441 -0.002450 -0.016989 -0.056712 -0.011803 5C 1f+3 -0.003691 0.000429 0.031113 0.009289 0.007582 -0.005921 5C 1f-3 0.000730 0.008198 -0.001104 0.008699 0.021088 -0.004005 6C 1s -0.000228 0.000319 -0.000315 0.000065 0.000061 -0.000532 6C 2s -0.000628 0.000321 -0.000238 0.000133 -0.000207 -0.001124 6C 3s 0.010789 0.043522 -0.042271 0.009210 0.036226 0.034906 6C 4s -0.025223 -0.220276 0.203217 -0.055958 -0.168984 -0.147574 6C 5s 0.003187 -0.056203 -0.017371 0.012548 0.057491 0.088921 6C 1pz -0.000460 0.020176 -0.006326 -0.003611 -0.005699 0.006204 6C 1px 0.005009 0.005163 -0.000567 -0.003499 0.017489 -0.010993 6C 1py -0.002126 0.003398 0.006689 -0.002683 -0.002141 0.001564 6C 2pz -0.039774 -0.057550 0.034176 0.130296 0.139842 0.031551 6C 2px 0.005217 -0.235791 0.090833 -0.300120 -0.561885 -0.109876 6C 2py 0.063147 0.057284 -0.070664 -0.087113 -0.035567 -0.037680 6C 3pz -0.026932 -0.039786 -0.014553 0.009924 -0.068376 -0.086476 6C 3px 0.040441 -0.016337 0.033115 0.033794 0.002640 -0.026628 6C 3py 0.022150 0.050842 0.014083 -0.018941 0.106859 0.125311 6C 1dz2 -0.012048 -0.021761 0.001852 0.014606 0.003258 -0.007311 6C 1dxz 0.012805 -0.012713 -0.010523 -0.000465 0.007414 0.005481 6C 1dyz 0.002132 0.023235 -0.001903 -0.005830 0.004170 0.004017 6C 1dx2y2 0.002025 -0.016149 0.003093 0.004682 0.003375 -0.004859 6C 1dxy 0.006156 -0.004978 -0.010406 -0.000734 -0.001897 0.004991 6C 2dz2 0.038775 -0.057659 0.010465 -0.079537 -0.068004 -0.031379 6C 2dxz -0.060849 0.025707 -0.027419 0.142571 0.105668 0.033026 6C 2dyz 0.004703 0.098847 -0.059961 0.082407 0.142916 0.066780 6C 2dx2y2 0.008771 0.071680 -0.043571 0.112378 0.180512 0.066891 6C 2dxy -0.006560 -0.047255 -0.006124 -0.140301 -0.234866 -0.108808 6C 1f0 -0.002421 0.004171 0.015261 -0.024400 -0.012288 -0.017024 6C 1f+1 0.005586 0.003558 -0.017579 0.025309 0.019960 0.013700 6C 1f-1 0.004246 0.051532 -0.011707 -0.025519 -0.033391 0.017802 6C 1f+2 0.006170 -0.013125 -0.018511 0.009260 -0.009440 0.015608 6C 1f-2 -0.003064 0.044064 -0.000607 0.017868 0.057211 0.010965 6C 1f+3 -0.003169 -0.001280 0.030077 -0.011471 -0.008002 0.005814 6C 1f-3 0.000245 -0.008119 -0.001195 -0.008298 -0.020765 0.004402 7C 1s 0.000217 0.000345 -0.000238 -0.000168 0.000288 -0.000851 7C 2s 0.000450 0.000638 -0.000371 -0.000089 0.000654 -0.001544 7C 3s 0.012673 0.000243 -0.028255 -0.026876 0.002498 0.018038 7C 4s -0.072112 -0.005993 0.150417 0.133902 -0.029985 -0.066484 7C 5s -0.029353 -0.009302 0.049048 0.007621 -0.029523 -0.109772 7C 1pz -0.004801 -0.007110 0.005253 -0.006703 -0.001482 -0.012895 7C 1px 0.003897 -0.002504 -0.000807 0.014594 -0.000487 0.017268 7C 1py 0.001393 0.018952 -0.001649 -0.003828 -0.001062 0.001284 7C 2pz 0.039539 -0.001506 -0.012394 0.249862 -0.063303 -0.007723 7C 2px -0.049191 -0.174703 -0.043927 -0.535159 0.286481 0.307733 7C 2py -0.000590 -0.133003 -0.012586 -0.048668 0.077125 0.110296 7C 3pz -0.038538 -0.053088 0.046096 0.008469 0.100409 0.261830 7C 3px 0.022548 0.023730 -0.057397 0.044645 -0.008802 -0.077083 7C 3py -0.011284 -0.030046 0.002238 0.025208 0.056508 0.127191 7C 1dz2 0.001005 0.022607 0.004535 -0.009304 -0.002210 0.008942 7C 1dxz 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33O 2pz 0.015542 0.032045 -0.005832 0.105460 -0.044145 -0.070705 33O 2px -0.032325 -0.056111 0.005938 -0.206179 0.107865 0.125966 33O 2py 0.028744 -0.014183 -0.003385 -0.028757 0.016070 -0.001142 33O 3pz 0.001654 -0.016785 0.015834 -0.044723 0.004732 -0.070844 33O 3px -0.018862 -0.024019 -0.005940 -0.145805 0.053766 -0.021839 33O 3py 0.001698 0.003229 -0.009321 -0.072533 0.038112 -0.015879 33O 1dz2 -0.004931 -0.000576 0.023885 -0.011933 -0.020051 0.008184 33O 1dxz 0.000914 -0.005564 0.008199 0.011554 -0.012099 0.013875 33O 1dyz 0.001764 -0.007611 -0.012648 0.009942 0.013561 0.026469 33O 1dx2y2 -0.005664 -0.013443 0.018956 -0.007999 -0.012916 0.004939 33O 1dxy 0.002655 0.010586 0.001855 0.001835 -0.003847 0.016469 33O 2dz2 -0.004175 -0.010846 -0.000723 -0.010883 0.002979 0.000379 33O 2dxz -0.007845 -0.010338 0.006846 -0.036733 0.014019 0.037771 33O 2dyz 0.005560 0.006862 -0.003122 0.001509 0.005146 0.012345 33O 2dx2y2 0.010714 0.012557 0.001380 0.037415 -0.020141 -0.022770 33O 2dxy -0.011865 -0.005465 0.002158 0.011939 -0.012292 0.003010 33O 1f0 0.049218 -0.129167 0.032070 0.022358 0.056573 0.070161 33O 1f+1 0.089109 -0.134725 -0.075945 0.059720 0.153100 0.046720 33O 1f-1 0.076832 -0.014111 -0.075952 0.141550 0.053206 -0.213934 33O 1f+2 0.189558 -0.163185 -0.158556 0.112638 0.282832 0.023458 33O 1f-2 0.061695 0.043191 -0.032361 0.113710 -0.004425 -0.257942 33O 1f+3 -0.219643 0.066031 0.247255 -0.152336 -0.315246 0.043602 33O 1f-3 0.007966 0.030163 -0.034129 -0.108433 0.080175 0.271434 34O 1s 0.000119 -0.000609 -0.000061 -0.000775 -0.001502 -0.000513 34O 2s 0.000325 -0.002318 -0.000213 -0.003233 -0.005982 -0.002111 34O 3s -0.002412 0.028530 0.003131 0.049337 0.083375 0.032121 34O 4s 0.008267 -0.091843 0.000569 -0.197925 -0.289198 -0.149391 34O 5s -0.014290 -0.177843 0.043749 -0.162177 -0.421324 0.094263 34O 1pz 0.005804 0.000069 0.000727 -0.004642 -0.017579 -0.004082 34O 1px -0.000346 0.012715 -0.001032 0.014643 0.026144 -0.001203 34O 1py 0.004717 0.009631 0.001930 0.003403 0.010580 -0.006081 34O 2pz -0.023828 0.013556 0.001004 0.024328 0.059903 0.014691 34O 2px -0.001642 -0.075622 0.005337 -0.128636 -0.211580 -0.041725 34O 2py -0.012241 -0.012235 -0.002514 -0.002422 -0.012273 0.018248 34O 3pz 0.008042 0.056345 -0.020252 0.041927 0.084480 -0.049123 34O 3px 0.017169 -0.023628 0.034365 -0.052631 -0.108091 -0.058742 34O 3py -0.025044 -0.030067 -0.004435 -0.029098 -0.117644 -0.009960 34O 1dz2 -0.007624 0.009235 -0.024540 0.018829 -0.015370 0.012245 34O 1dxz -0.002624 -0.009150 -0.013287 0.015601 -0.001455 -0.006603 34O 1dyz 0.004622 0.001334 0.014166 -0.013992 0.012436 -0.016646 34O 1dx2y2 -0.003187 0.003807 -0.016118 0.019316 0.006729 -0.002196 34O 1dxy -0.000457 -0.007636 -0.003779 0.003907 -0.005545 -0.005155 34O 2dz2 0.004124 0.008371 -0.002369 0.016277 0.022078 0.006758 34O 2dxz -0.011688 0.018862 0.001154 0.013862 0.017464 -0.003108 34O 2dyz 0.001886 -0.001358 0.001298 0.000041 0.010150 -0.004469 34O 2dx2y2 -0.001269 -0.007379 -0.001732 -0.023483 -0.041183 -0.014693 34O 2dxy -0.004880 0.005729 0.000544 0.002221 -0.008008 0.001220 34O 1f0 0.071053 0.107791 0.079506 -0.028887 0.141392 0.094023 34O 1f+1 -0.123120 0.034445 -0.166008 0.182313 -0.066556 0.067498 34O 1f-1 -0.307823 -0.204231 -0.251209 0.466222 -0.076407 0.098708 34O 1f+2 0.071739 0.008607 0.057306 -0.025823 0.099869 0.039744 34O 1f-2 -0.019270 -0.048943 0.016945 -0.017052 -0.031385 -0.051602 34O 1f+3 0.076326 0.004696 0.112713 -0.134675 0.027517 -0.034007 34O 1f-3 0.039737 0.095716 0.013091 -0.084928 -0.016494 -0.009026 35O 1s 0.000178 -0.000413 0.000005 -0.001366 0.000637 0.001308 35O 2s 0.000479 -0.001878 -0.000128 -0.005719 0.002777 0.005486 35O 3s -0.003890 0.030477 0.007582 0.087508 -0.046314 -0.084925 35O 4s 0.004691 -0.124128 -0.042672 -0.322514 0.186738 0.357106 35O 5s -0.002359 -0.143791 -0.056822 -0.338682 0.253616 0.130894 35O 1pz -0.000692 -0.004810 0.001701 -0.009010 0.009051 0.007868 35O 1px -0.000828 0.007365 0.003465 0.030244 -0.015326 -0.003571 35O 1py 0.007280 0.004566 -0.000201 -0.000804 -0.003906 0.002418 35O 2pz 0.003824 0.005503 -0.003641 0.024331 -0.022220 -0.019661 35O 2px 0.004116 -0.080593 -0.034362 -0.227891 0.136771 0.148928 35O 2py -0.027630 -0.030102 -0.015465 -0.061165 0.043823 0.048604 35O 3pz 0.018792 0.034599 -0.021569 0.106125 -0.061007 -0.021716 35O 3px -0.001071 -0.066607 -0.057632 -0.110020 0.079865 0.147951 35O 3py 0.001578 0.009250 -0.018417 -0.003373 -0.026277 0.018774 35O 1dz2 0.007879 0.004071 -0.027008 0.000299 0.027838 -0.022320 35O 1dxz 0.005268 0.009960 -0.013053 0.010471 0.010665 0.010407 35O 1dyz -0.001060 0.003268 0.009889 -0.009759 -0.008981 -0.012879 35O 1dx2y2 0.005588 0.013344 -0.020052 0.011897 0.013113 -0.006770 35O 1dxy 0.001289 -0.007769 0.000796 0.013412 -0.001898 -0.006579 35O 2dz2 -0.001769 0.007215 0.006311 0.028255 -0.013780 -0.026315 35O 2dxz 0.003500 -0.002951 0.004500 0.020089 -0.006463 0.007084 35O 2dyz 0.002998 -0.001731 0.004104 0.000766 -0.002083 -0.000806 35O 2dx2y2 0.007755 -0.020895 -0.008491 -0.038888 0.033691 0.030253 35O 2dxy -0.010823 -0.008153 -0.008118 -0.032334 0.011669 0.029449 35O 1f0 -0.269935 -0.343654 0.254158 -0.024935 -0.269291 0.001294 35O 1f+1 0.086379 0.059204 -0.139799 0.102779 0.089233 -0.204952 35O 1f-1 -0.003899 -0.071299 -0.010568 -0.099166 0.107110 0.332699 35O 1f+2 -0.123014 -0.175390 0.081403 -0.032639 -0.075104 0.092546 35O 1f-2 -0.196932 -0.169284 0.214129 -0.055102 -0.232173 -0.006258 35O 1f+3 -0.008035 -0.080437 0.037621 -0.038308 0.020309 0.127202 35O 1f-3 -0.068120 0.005943 0.098824 -0.047943 -0.111590 0.004423 600 601 602 603 604 605 5.20705 5.21304 5.21435 5.22455 5.23174 5.23370 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000762 0.000396 -0.001800 -0.004734 0.002174 0.002423 0Cu 2s -0.000926 0.000575 -0.002716 -0.007446 0.003492 0.003664 0Cu 3s -0.012033 0.006420 -0.029343 -0.077671 0.035788 0.039532 0Cu 4s 0.020087 -0.011569 0.053291 0.143948 -0.067079 -0.070615 0Cu 5s -0.069015 0.019791 -0.120942 -0.367727 0.180727 0.170788 0Cu 6s 0.055988 -0.032199 0.068812 0.166082 -0.081333 0.001566 0Cu 1pz 0.002290 0.005366 0.005026 -0.004651 -0.008649 -0.001539 0Cu 1px 0.001150 0.001025 0.001505 -0.003798 -0.001601 0.004042 0Cu 1py -0.003432 0.003754 -0.004737 -0.002039 0.001336 -0.010690 0Cu 2pz -0.007177 -0.023332 -0.022573 0.017433 0.033268 0.006683 0Cu 2px -0.003456 -0.004346 -0.006371 0.017567 0.004571 -0.017361 0Cu 2py 0.012803 -0.017573 0.020766 0.007023 -0.004973 0.041672 0Cu 3pz -0.003313 0.056339 0.060164 -0.021115 -0.048911 -0.016592 0Cu 3px -0.003303 0.009917 0.013435 -0.052082 0.007391 0.041664 0Cu 3py -0.015456 0.051621 -0.051480 -0.003232 0.005783 -0.065720 0Cu 1dz2 0.011835 -0.008423 -0.006244 0.005419 -0.015464 -0.010338 0Cu 1dxz -0.027025 0.010941 0.016133 0.017369 0.011962 -0.009296 0Cu 1dyz -0.008518 -0.002046 0.005557 0.000261 0.000160 -0.014384 0Cu 1dx2y2 -0.005630 -0.002008 0.002672 -0.016400 0.012333 0.008163 0Cu 1dxy 0.010714 0.020625 -0.017090 -0.003326 0.003510 0.025970 0Cu 2dz2 -0.029222 0.017180 0.016447 -0.005692 0.037294 0.023513 0Cu 2dxz 0.063553 -0.023842 -0.034982 -0.038201 -0.033853 0.019210 0Cu 2dyz 0.019741 0.002572 -0.007944 0.004725 0.000968 0.036693 0Cu 2dx2y2 0.015213 0.004459 -0.006113 0.032517 -0.026841 -0.015116 0Cu 2dxy -0.026632 -0.047159 0.038549 0.003952 -0.004270 -0.061398 0Cu 3dz2 0.051122 -0.015722 -0.024118 -0.018302 -0.065154 -0.034366 0Cu 3dxz -0.100379 0.025477 0.037059 0.053627 0.084678 -0.021522 0Cu 3dyz -0.023229 0.002196 0.001239 -0.016733 -0.000764 -0.067128 0Cu 3dx2y2 -0.027302 -0.005838 0.007359 -0.022852 0.036306 0.008067 0Cu 3dxy 0.045603 0.061213 -0.045600 0.020148 -0.010739 0.111180 0Cu 4pz 0.111575 -0.199119 -0.238852 -0.043562 0.005321 0.069234 0Cu 4px 0.066143 -0.031371 -0.033807 0.245680 -0.131736 -0.154786 0Cu 4py -0.007117 -0.224221 0.182796 -0.093316 0.028648 0.069024 0Cu 4dz2 -0.091696 -0.030106 -0.086146 -0.015195 0.054090 -0.038956 0Cu 4dxz 0.045005 0.067053 0.012001 -0.129498 0.002171 -0.029824 0Cu 4dyz -0.099725 -0.030134 -0.102219 0.001530 0.041501 -0.035406 0Cu 4dx2y2 0.069199 -0.038106 0.099771 0.169473 -0.098058 0.026679 0Cu 4dxy -0.093765 0.024322 -0.073084 -0.023652 0.048272 -0.032574 0Cu 1f0 0.010782 0.010375 -0.000663 0.000940 -0.003533 0.010706 0Cu 1f+1 0.001604 0.013278 0.017073 0.003206 0.004611 -0.004158 0Cu 1f-1 -0.007043 0.016873 0.004295 0.015921 0.009620 0.006133 0Cu 1f+2 0.019871 -0.014931 -0.015565 0.001961 -0.020612 -0.001236 0Cu 1f-2 0.009889 0.012708 -0.013165 0.012458 -0.009028 0.005054 0Cu 1f+3 -0.008912 -0.008466 0.019909 -0.001820 0.010132 -0.009916 0Cu 1f-3 0.000817 0.018317 -0.009708 0.008527 -0.001327 -0.003352 1Cu 1s -0.000741 -0.000433 0.001822 0.004758 -0.002167 -0.002461 1Cu 2s -0.000893 -0.000631 0.002741 0.007508 -0.003485 -0.003728 1Cu 3s -0.011679 -0.007015 0.029681 0.078113 -0.035683 -0.040159 1Cu 4s 0.019451 0.012655 -0.053843 -0.144978 0.066905 0.071816 1Cu 5s -0.067566 -0.024037 0.121391 0.372901 -0.179400 -0.176162 1Cu 6s 0.054631 0.034506 -0.069603 -0.166779 0.080398 0.000967 1Cu 1pz -0.002473 0.005330 0.005043 -0.004631 -0.008676 -0.001618 1Cu 1px -0.001168 0.001002 0.001466 -0.003822 -0.001578 0.004068 1Cu 1py 0.003319 0.003901 -0.004637 -0.002074 0.001294 -0.010684 1Cu 2pz 0.007937 -0.023208 -0.022640 0.017361 0.033396 0.007017 1Cu 2px 0.003529 -0.004286 -0.006199 0.017679 0.004480 -0.017496 1Cu 2py -0.012300 -0.018123 0.020366 0.007179 -0.004808 0.041652 1Cu 3pz 0.001749 0.056300 0.060256 -0.021058 -0.049336 -0.017343 1Cu 3px 0.003162 0.010071 0.013003 -0.052401 0.007536 0.042158 1Cu 3py 0.014160 0.052270 -0.050748 -0.003655 0.005487 -0.065732 1Cu 1dz2 0.011702 0.008583 0.006229 -0.005689 0.015251 0.010190 1Cu 1dxz -0.027008 -0.011313 -0.015970 -0.017531 -0.011741 0.009298 1Cu 1dyz -0.008592 0.001867 -0.005476 -0.000311 0.000120 0.014591 1Cu 1dx2y2 -0.005560 0.001913 -0.002806 0.016457 -0.012186 -0.007856 1Cu 1dxy 0.011145 -0.020124 0.016564 0.003336 -0.003551 -0.025701 1Cu 2dz2 -0.028980 -0.017562 -0.016370 0.006185 -0.036756 -0.023098 1Cu 2dxz 0.063541 0.024725 0.034616 0.038411 0.033310 -0.019168 1Cu 2dyz 0.019893 -0.002147 0.007844 -0.004894 -0.001501 -0.037058 1Cu 2dx2y2 0.015064 -0.004242 0.006423 -0.032547 0.026503 0.014368 1Cu 2dxy -0.027604 0.045920 -0.037371 -0.004068 0.004365 0.060768 1Cu 3dz2 0.051026 0.016265 0.023874 0.018359 0.064111 0.033449 1Cu 3dxz -0.100571 -0.026928 -0.036403 -0.053371 -0.083675 0.021055 1Cu 3dyz -0.023425 -0.002795 -0.001324 0.018424 0.000973 0.067164 1Cu 3dx2y2 -0.027128 0.005633 -0.007868 0.022397 -0.035899 -0.006709 1Cu 3dxy 0.046840 -0.059033 0.043924 -0.019517 0.010618 -0.110120 1Cu 4pz -0.107244 -0.199906 -0.238052 -0.043417 0.007888 0.071678 1Cu 4px -0.065748 -0.033391 -0.032136 0.247044 -0.131652 -0.157426 1Cu 4py 0.011691 -0.222929 0.180388 -0.090409 0.029912 0.069753 1Cu 4dz2 -0.091153 0.029023 0.084946 0.015664 -0.052786 0.038718 1Cu 4dxz 0.046372 -0.067818 -0.010454 0.129539 -0.001409 0.027847 1Cu 4dyz -0.097340 0.030341 0.098505 -0.007689 -0.037977 0.035670 1Cu 4dx2y2 0.068402 0.040581 -0.100170 -0.172867 0.097567 -0.023107 1Cu 4dxy -0.091525 -0.025716 0.072422 0.020526 -0.044740 0.031816 1Cu 1f0 -0.010944 0.009973 -0.000608 0.001113 -0.003447 0.010670 1Cu 1f+1 -0.001772 0.013188 0.017165 0.003159 0.004685 -0.004061 1Cu 1f-1 0.006960 0.016821 0.004257 0.015768 0.009575 0.006050 1Cu 1f+2 -0.019715 -0.015321 -0.015285 0.001846 -0.020459 -0.001309 1Cu 1f-2 -0.009968 0.012366 -0.013167 0.012209 -0.008858 0.004923 1Cu 1f+3 0.009143 -0.008163 0.019972 -0.002061 0.010032 -0.009879 1Cu 1f-3 -0.001170 0.018235 -0.009815 0.008511 -0.001306 -0.003311 2C 1s -0.000071 -0.002503 -0.001473 -0.002023 -0.003000 -0.001517 2C 2s -0.000133 -0.000964 -0.001246 -0.003276 -0.004624 -0.002817 2C 3s 0.012152 -0.270496 -0.103937 0.075425 0.033496 0.077974 2C 4s -0.042494 1.515422 0.578830 -0.118905 0.157048 -0.189122 2C 5s 0.060744 -0.323875 0.093794 -0.296447 -0.436954 -0.371121 2C 1pz 0.006768 -0.026598 -0.017006 0.036057 0.025223 0.021436 2C 1px -0.009645 -0.001352 -0.011785 -0.006809 0.012277 0.011411 2C 1py -0.000969 -0.021237 -0.002553 0.010490 0.012490 0.018063 2C 2pz -0.073056 0.843355 0.247383 -0.102719 0.073722 -0.060960 2C 2px 0.110138 0.130206 0.128121 0.083220 -0.086061 -0.100688 2C 2py 0.034547 0.558794 0.186762 0.120412 0.191505 -0.018919 2C 3pz 0.007213 0.019229 0.038745 -0.103224 -0.110118 -0.116913 2C 3px 0.002830 0.011797 0.014174 0.023459 -0.027807 -0.057202 2C 3py 0.003445 -0.031167 0.040040 -0.058329 -0.093223 -0.050134 2C 1dz2 0.007888 0.030584 0.036414 0.022901 0.023474 0.013351 2C 1dxz -0.008043 0.015553 0.012214 -0.006384 0.018095 0.014180 2C 1dyz 0.000507 0.057688 -0.005879 0.020100 0.017750 0.002636 2C 1dx2y2 0.000693 -0.018083 0.009391 -0.003360 -0.005156 0.003955 2C 1dxy -0.008484 0.014275 -0.007817 -0.009410 0.005366 0.006483 2C 2dz2 -0.030351 0.187284 0.107939 -0.031759 0.075971 0.043580 2C 2dxz 0.055797 0.065268 0.113402 0.125025 0.049535 0.003294 2C 2dyz -0.000846 0.279624 0.041041 -0.046338 -0.036845 -0.081759 2C 2dx2y2 0.024496 -0.091936 0.005177 -0.017819 -0.066513 -0.023857 2C 2dxy -0.022631 0.054419 -0.015980 -0.010845 -0.046752 -0.040719 2C 1f0 -0.002624 0.005064 0.066879 -0.023174 0.016065 0.016863 2C 1f+1 0.002591 0.010722 0.024939 -0.006901 -0.020850 -0.018350 2C 1f-1 -0.005690 0.077421 0.038724 -0.007016 0.017312 -0.001969 2C 1f+2 0.006236 -0.046761 0.040482 0.019187 0.025712 0.029019 2C 1f-2 0.009465 0.031952 0.038063 0.016202 -0.000793 -0.012871 2C 1f+3 0.007753 -0.000842 -0.009782 0.023334 0.008293 0.007542 2C 1f-3 -0.007016 0.020128 -0.020722 -0.032102 -0.030655 -0.029086 3C 1s -0.000309 0.001849 -0.002293 0.000973 -0.002571 0.002882 3C 2s -0.000518 0.001929 -0.000654 0.000935 -0.004050 0.004821 3C 3s 0.007191 0.095258 -0.271192 0.048688 0.064894 -0.084518 3C 4s -0.000963 -0.578370 1.497947 -0.320713 -0.017236 0.084312 3C 5s -0.135350 0.019879 -0.324290 -0.112903 -0.375683 0.581381 3C 1pz 0.007238 -0.002319 -0.020327 0.008152 0.012068 -0.017639 3C 1px -0.020194 0.002238 -0.013201 -0.006916 0.017528 -0.001919 3C 1py -0.007788 -0.015213 0.026305 -0.002962 -0.030002 0.039926 3C 2pz -0.041051 -0.166178 0.494880 -0.175719 0.131235 -0.093414 3C 2px 0.204954 -0.101291 0.312438 -0.014499 -0.006389 -0.139981 3C 2py 0.045900 0.265113 -0.817157 0.154700 -0.001098 -0.097683 3C 3pz -0.053026 -0.020850 -0.032517 -0.001819 -0.048665 0.112815 3C 3px 0.054829 0.000546 -0.005375 0.018670 -0.066830 0.028939 3C 3py 0.050233 0.012985 -0.022942 0.057045 0.107520 -0.166012 3C 1dz2 0.009593 0.026067 -0.005482 0.005175 -0.016535 0.003117 3C 1dxz -0.014060 0.001023 0.019349 -0.009802 0.009264 -0.001961 3C 1dyz -0.009564 -0.009751 -0.051156 0.007954 -0.013659 0.019005 3C 1dx2y2 -0.016964 0.030821 -0.027879 0.005863 -0.018017 0.025752 3C 1dxy 0.018195 0.010817 -0.029212 0.013590 -0.020546 0.003391 3C 2dz2 -0.017263 0.065643 -0.050422 -0.007628 0.018069 -0.027259 3C 2dxz 0.042623 -0.034821 0.098392 -0.018967 0.013893 -0.035900 3C 2dyz 0.068109 -0.002769 -0.253102 0.051954 0.050633 -0.102114 3C 2dx2y2 0.054459 0.140948 -0.156620 0.080106 -0.109206 0.047459 3C 2dxy -0.130472 0.046226 -0.162042 -0.021595 0.044865 0.046796 3C 1f0 -0.003164 0.030924 -0.036107 0.015281 -0.021309 0.016958 3C 1f+1 -0.004766 0.029731 0.021623 -0.001745 -0.036102 0.035161 3C 1f-1 0.016053 -0.078687 -0.015631 0.005476 0.004193 -0.009388 3C 1f+2 0.023077 0.033456 -0.054724 0.026336 -0.008869 -0.010046 3C 1f-2 -0.015923 -0.022348 -0.051584 -0.006106 0.026481 -0.012069 3C 1f+3 0.020222 -0.034265 0.047519 0.005519 -0.021751 0.011524 3C 1f-3 0.029492 0.020671 -0.005767 0.015653 0.000275 -0.027506 4C 1s -0.000359 0.001271 0.000253 -0.000574 -0.000786 -0.000515 4C 2s -0.000590 -0.000927 -0.000481 -0.001048 -0.001749 -0.000723 4C 3s -0.020998 0.357188 0.101465 -0.138394 -0.089618 -0.129397 4C 4s 0.121056 -1.653826 -0.456200 0.675382 0.497266 0.628204 4C 5s 0.116432 -0.000442 -0.070182 0.269633 0.308534 0.244539 4C 1pz -0.004320 -0.060007 -0.006175 -0.038796 -0.030845 -0.018454 4C 1px 0.011770 -0.014770 0.004327 0.013237 -0.020124 -0.018400 4C 1py 0.002104 -0.031160 -0.028675 -0.008568 -0.038162 -0.012067 4C 2pz 0.002738 0.781676 0.220022 0.249354 0.285125 0.050585 4C 2px -0.007374 0.148639 0.110041 -0.095398 0.246671 0.192752 4C 2py 0.001724 0.473514 0.251400 0.100960 0.295827 0.115566 4C 3pz 0.114689 0.017229 0.121944 -0.082302 -0.260835 -0.252996 4C 3px -0.017822 0.018497 0.042661 -0.087702 -0.040720 0.044627 4C 3py 0.062977 0.020346 0.084165 -0.103252 -0.115606 -0.191484 4C 1dz2 0.003908 -0.009640 0.022020 -0.005091 0.014998 -0.015255 4C 1dxz -0.010627 0.005777 0.009305 -0.022310 0.010871 0.001730 4C 1dyz -0.004777 -0.008385 -0.021281 0.007412 -0.006436 0.012499 4C 1dx2y2 -0.000112 -0.023656 0.014833 0.017639 0.026456 0.003707 4C 1dxy 0.005627 -0.010482 -0.005031 -0.003069 0.017675 0.015538 4C 2dz2 -0.041967 -0.237032 -0.053548 -0.115483 -0.142408 0.006910 4C 2dxz 0.062360 -0.089580 0.061216 -0.013461 -0.106708 -0.047564 4C 2dyz 0.018017 -0.382855 -0.172148 -0.001811 -0.056984 -0.005443 4C 2dx2y2 0.028505 0.024932 0.083756 0.129657 0.151463 0.138482 4C 2dxy 0.046741 -0.132374 0.043036 0.129937 0.056660 0.049529 4C 1f0 -0.003054 0.048003 -0.056705 -0.005171 -0.028101 -0.042321 4C 1f+1 -0.010342 0.056180 -0.003465 -0.058829 -0.042246 -0.050615 4C 1f-1 0.005373 0.095015 0.022281 0.028196 0.029022 0.004339 4C 1f+2 0.000070 -0.052990 -0.077178 0.040316 0.011985 0.017422 4C 1f-2 -0.013009 0.037091 -0.017141 0.002440 0.026715 0.023181 4C 1f+3 -0.020390 0.002078 0.016206 0.015878 0.019228 0.013555 4C 1f-3 -0.015366 0.032579 0.006849 -0.047759 -0.058459 -0.039126 5C 1s -0.000599 -0.000137 0.001262 -0.000060 -0.000405 0.000794 5C 2s -0.001236 0.000649 -0.000906 0.000516 -0.000849 0.001382 5C 3s 0.010657 -0.093394 0.357333 -0.049945 -0.131197 0.151140 5C 4s -0.036134 0.420680 -1.649389 0.223123 0.640026 -0.759749 5C 5s -0.096966 0.020908 0.000740 0.031489 0.293348 -0.398344 5C 1pz -0.005609 0.034682 -0.028930 0.005998 -0.011831 0.027066 5C 1px 0.018818 0.005493 -0.007470 0.034617 -0.024888 0.007433 5C 1py 0.005653 -0.010525 0.059578 -0.004922 0.037932 -0.038083 5C 2pz -0.087883 -0.249736 0.506382 0.026522 0.132195 -0.165835 5C 2px 0.275843 -0.094424 -0.032648 -0.541967 0.222595 -0.112907 5C 2py 0.047985 0.268217 -0.817927 0.094616 -0.253659 0.255145 5C 3pz -0.054926 -0.022722 0.030134 -0.113460 -0.140832 0.167048 5C 3px -0.190054 -0.032467 -0.038075 -0.119785 -0.010650 0.196783 5C 3py 0.142371 0.040248 -0.019266 0.112785 0.151045 -0.349134 5C 1dz2 0.000395 0.022712 0.025666 0.019587 -0.004939 0.020874 5C 1dxz -0.005029 0.008820 0.007050 0.002708 -0.003324 0.015000 5C 1dyz -0.004808 -0.020845 0.007253 -0.021939 -0.009266 0.009942 5C 1dx2y2 -0.000538 0.020179 -0.012507 -0.006125 0.025862 0.003390 5C 1dxy -0.003138 0.004061 0.012125 0.020304 -0.000677 -0.009219 5C 2dz2 -0.099661 0.044751 0.178647 -0.011810 -0.086006 0.088030 5C 2dxz 0.138439 0.092843 -0.109270 -0.016815 -0.130916 0.056879 5C 2dyz 0.138016 -0.148998 0.311641 -0.080095 -0.010358 -0.000380 5C 2dx2y2 0.187290 -0.037149 0.129006 -0.124958 0.123232 -0.242543 5C 2dxy -0.258331 -0.078850 0.275030 0.007477 0.099993 0.013151 5C 1f0 0.020687 0.025834 -0.045964 0.001268 -0.044997 0.050627 5C 1f+1 -0.022392 -0.012640 0.030977 0.022034 -0.044730 0.056445 5C 1f-1 0.005177 0.090394 0.007951 -0.017100 -0.004735 0.003000 5C 1f+2 -0.023211 0.003373 -0.063017 0.008936 -0.025563 0.023698 5C 1f-2 -0.026896 0.044446 -0.044276 0.043505 0.010391 -0.029625 5C 1f+3 -0.042441 0.001854 0.083268 -0.006747 -0.029176 0.039710 5C 1f-3 -0.013256 -0.009738 -0.065848 -0.007077 0.062109 -0.044206 6C 1s -0.000585 0.000121 -0.001258 0.000060 0.000419 -0.000813 6C 2s -0.001196 -0.000674 0.000909 -0.000488 0.000873 -0.001426 6C 3s 0.009764 0.093515 -0.356025 0.046048 0.131718 -0.149765 6C 4s -0.033274 -0.421069 1.642969 -0.205285 -0.642889 0.753912 6C 5s -0.101609 -0.021937 -0.004698 -0.039812 -0.289840 0.398436 6C 1pz 0.004895 0.034794 -0.028795 0.006194 -0.011736 0.026893 6C 1px -0.018881 0.004994 -0.007373 0.034504 -0.025031 0.007376 6C 1py -0.005131 -0.010564 0.059613 -0.004942 0.037927 -0.037809 6C 2pz 0.093403 -0.247865 0.506900 0.024416 0.130964 -0.164672 6C 2px -0.273177 -0.097604 -0.037870 -0.536212 0.227076 -0.110154 6C 2py -0.056542 0.266247 -0.818872 0.093439 -0.252713 0.252438 6C 3pz 0.054260 -0.023333 0.030216 -0.104347 -0.145227 0.164527 6C 3px 0.188599 -0.028773 -0.036757 -0.113450 -0.013015 0.194865 6C 3py -0.140502 0.039751 -0.020705 0.096573 0.158177 -0.344638 6C 1dz2 0.000763 -0.022656 -0.025767 -0.020166 0.005080 -0.020914 6C 1dxz -0.004804 -0.008939 -0.006871 -0.002753 0.003075 -0.014947 6C 1dyz -0.005104 0.020708 -0.007111 0.021476 0.009487 -0.009835 6C 1dx2y2 -0.000243 -0.020403 0.012261 0.006431 -0.026139 -0.003679 6C 1dxy -0.003066 -0.004170 -0.012265 -0.020058 0.000848 0.009246 6C 2dz2 -0.097371 -0.046811 -0.179335 0.011927 0.086982 -0.087756 6C 2dxz 0.141252 -0.090126 0.111503 0.015097 0.129685 -0.055621 6C 2dyz 0.135061 0.151260 -0.309229 0.077139 0.009588 0.000096 6C 2dx2y2 0.185104 0.040441 -0.126712 0.123253 -0.124715 0.241663 6C 2dxy -0.259775 0.073683 -0.277416 -0.005730 -0.098561 -0.012510 6C 1f0 -0.021264 0.025512 -0.046029 0.001276 -0.044860 0.050778 6C 1f+1 0.022630 -0.012373 0.030900 0.022242 -0.044965 0.056281 6C 1f-1 -0.006665 0.090498 0.008126 -0.016514 -0.004427 0.003151 6C 1f+2 0.022834 0.003773 -0.063135 0.008443 -0.025710 0.023516 6C 1f-2 0.026270 0.044650 -0.043436 0.042628 0.010298 -0.029635 6C 1f+3 0.042148 0.002833 0.083257 -0.006466 -0.030010 0.039849 6C 1f-3 0.013951 -0.009359 -0.065689 -0.007698 0.061755 -0.044109 7C 1s -0.000298 -0.001282 -0.000256 0.000549 0.000790 0.000503 7C 2s -0.000541 0.000909 0.000474 0.000973 0.001757 0.000714 7C 3s -0.012768 -0.356670 -0.102031 0.137583 0.090462 0.129639 7C 4s 0.080112 1.650958 0.459973 -0.668643 -0.502092 -0.629574 7C 5s 0.114200 0.000103 0.071896 -0.259831 -0.313839 -0.247174 7C 1pz 0.005339 -0.060180 -0.006129 -0.037668 -0.031019 -0.018755 7C 1px -0.011519 -0.014748 0.004500 0.013207 -0.019970 -0.018624 7C 1py -0.001880 -0.031188 -0.028440 -0.008004 -0.038346 -0.012409 7C 2pz -0.016641 0.781382 0.216707 0.233691 0.289533 0.055260 7C 2px 0.006166 0.153587 0.105203 -0.091909 0.241309 0.195229 7C 2py -0.008689 0.475037 0.247186 0.092677 0.296857 0.119684 7C 3pz -0.113446 0.018536 0.117225 -0.100524 -0.255267 -0.247969 7C 3px 0.019012 0.017796 0.039364 -0.089645 -0.040327 0.047746 7C 3py -0.062511 0.020570 0.079922 -0.115031 -0.111587 -0.186296 7C 1dz2 0.003696 0.010008 -0.022337 0.004940 -0.014812 0.015671 7C 1dxz -0.010336 -0.005983 -0.009144 0.021741 -0.010976 -0.002118 7C 1dyz -0.005296 0.008189 0.021262 -0.007673 0.006366 -0.012511 7C 1dx2y2 -0.000512 0.023550 -0.014843 -0.017228 -0.026457 -0.003807 7C 1dxy 0.005355 0.010716 0.005216 0.002625 -0.017809 -0.015540 7C 2dz2 -0.045382 0.238698 0.051585 0.112924 0.141959 -0.005205 7C 2dxz 0.060974 0.087958 -0.061127 0.005574 0.109684 0.048876 7C 2dyz 0.011339 0.382852 0.171465 -0.001156 0.057929 0.007269 7C 2dx2y2 0.026100 -0.025580 -0.080365 -0.123322 -0.152351 -0.140003 7C 2dxy 0.042699 0.130771 -0.042552 -0.130970 -0.057031 -0.051309 7C 1f0 0.001623 0.048441 -0.057041 -0.004736 -0.027848 -0.041797 7C 1f+1 0.008684 0.056148 -0.003286 -0.058657 -0.042935 -0.051188 7C 1f-1 -0.007064 0.094854 0.022618 0.026859 0.029261 0.004673 7C 1f+2 0.001342 -0.053087 -0.076698 0.039753 0.012158 0.017062 7C 1f-2 0.012590 0.037519 -0.017430 0.002063 0.026309 0.023182 7C 1f+3 0.020337 0.002078 0.016158 0.015216 0.019326 0.013621 7C 1f-3 0.014301 0.032287 0.007065 -0.047304 -0.058334 -0.039194 8C 1s -0.000245 -0.001854 0.002288 -0.000985 0.002572 -0.002868 8C 2s -0.000442 -0.001942 0.000647 -0.000982 0.004059 -0.004797 8C 3s 0.008967 -0.094908 0.270660 -0.045997 -0.065470 0.084429 8C 4s -0.014000 0.577167 -1.495073 0.309497 0.019328 -0.085115 8C 5s -0.128942 -0.019778 0.324917 0.102638 0.380832 -0.576809 8C 1pz -0.007140 -0.002499 -0.020322 0.007949 0.012069 -0.017567 8C 1px 0.020100 0.002683 -0.013080 -0.007181 0.017611 -0.001976 8C 1py 0.007866 -0.015054 0.026203 -0.002559 -0.030099 0.039860 8C 2pz 0.045190 -0.164354 0.494078 -0.173966 0.131877 -0.094461 8C 2px -0.201684 -0.105517 0.311305 -0.011334 -0.008462 -0.138111 8C 2py -0.050581 0.263236 -0.815467 0.149976 -0.000640 -0.098747 8C 3pz 0.052243 -0.020019 -0.032615 0.000314 -0.049585 0.112239 8C 3px -0.055218 -0.001068 -0.005032 0.019832 -0.067239 0.029072 8C 3py -0.049266 0.012401 -0.022652 0.053782 0.109036 -0.164997 8C 1dz2 0.009999 -0.025704 0.005504 -0.005236 0.016462 -0.003119 8C 1dxz -0.014131 -0.001494 -0.019511 0.009771 -0.009309 0.001863 8C 1dyz -0.009743 0.009690 0.051105 -0.007626 0.013604 -0.018831 8C 1dx2y2 -0.016200 -0.031138 0.027606 -0.005762 0.017860 -0.025783 8C 1dxy 0.018313 -0.010599 0.029298 -0.013614 0.020663 -0.003523 8C 2dz2 -0.016534 -0.064933 0.050169 0.008197 -0.018135 0.027427 8C 2dxz 0.040732 0.034307 -0.098433 0.018615 -0.014082 0.034540 8C 2dyz 0.066758 0.004847 0.252930 -0.049930 -0.051642 0.102771 8C 2dx2y2 0.058528 -0.139721 0.156075 -0.080323 0.108619 -0.046754 8C 2dxy -0.129403 -0.050202 0.161202 0.022370 -0.042991 -0.048266 8C 1f0 0.002542 0.031054 -0.035659 0.015016 -0.021629 0.017460 8C 1f+1 0.004265 0.029824 0.021463 -0.001284 -0.035799 0.035039 8C 1f-1 -0.014361 -0.079509 -0.015818 0.005276 0.004146 -0.009570 8C 1f+2 -0.023888 0.032978 -0.054803 0.025933 -0.008181 -0.010391 8C 1f-2 0.016357 -0.021398 -0.051950 -0.006433 0.026372 -0.012260 8C 1f+3 -0.019377 -0.034055 0.047253 0.005867 -0.021572 0.011654 8C 1f-3 -0.029896 0.019770 -0.005479 0.015708 0.000554 -0.027653 9C 1s -0.000076 0.002511 0.001436 0.001953 0.003000 0.001541 9C 2s -0.000071 0.000970 0.001198 0.003188 0.004622 0.002841 9C 3s 0.005543 0.270686 0.102724 -0.076646 -0.033532 -0.077190 9C 4s -0.011378 -1.516253 -0.570927 0.132853 -0.157963 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-0.101391 33O 1f+2 -0.114262 -0.089347 0.331228 0.029452 0.053352 0.037175 33O 1f-2 0.075108 0.014401 -0.021018 -0.325685 -0.130362 -0.077747 33O 1f+3 0.116841 0.057776 -0.235225 -0.000659 -0.046722 -0.042051 33O 1f-3 -0.104425 0.003173 -0.039320 0.323108 0.058029 0.040390 34O 1s -0.001076 -0.000185 -0.000608 0.001075 -0.000481 -0.000326 34O 2s -0.004857 -0.000563 -0.003305 0.002602 -0.000134 -0.002661 34O 3s 0.082634 0.002622 0.076080 -0.007586 -0.037783 0.073428 34O 4s -0.389623 -0.009117 -0.297784 -0.010079 0.198926 -0.384138 34O 5s 0.143170 -0.007177 -0.128328 -0.621997 0.340286 0.029323 34O 1pz -0.001196 -0.002766 0.004302 0.010071 0.002370 0.004294 34O 1px 0.005861 -0.001510 0.019343 0.022886 -0.002947 0.000619 34O 1py 0.004031 0.002997 -0.008217 -0.004553 0.009331 0.000536 34O 2pz 0.023245 0.007540 0.004073 -0.026131 0.002330 0.004017 34O 2px -0.159425 0.009853 -0.217025 -0.160457 0.163578 -0.176738 34O 2py 0.003863 0.000361 0.044231 0.049276 -0.063267 0.034815 34O 3pz -0.008580 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-0.429886 -0.121624 -0.044476 0.089751 -0.028863 34O 1f+2 0.210905 -0.015136 -0.023233 -0.105492 0.264558 -0.152019 34O 1f-2 -0.127696 -0.054996 0.003102 0.068156 -0.087729 -0.015014 34O 1f+3 0.022297 0.059051 0.002135 -0.002292 -0.001411 -0.000656 34O 1f-3 -0.043183 0.151144 0.045431 0.028888 -0.002705 -0.019967 35O 1s -0.000172 -0.000693 -0.000173 0.000362 -0.000841 -0.000500 35O 2s -0.000920 -0.002974 -0.000387 0.002416 -0.001182 -0.000338 35O 3s 0.019868 0.058571 0.002167 -0.060999 -0.029733 -0.033230 35O 4s -0.111992 -0.217591 0.032227 0.320565 0.210986 0.200841 35O 5s 0.103678 0.116489 0.034019 -0.132565 0.367463 0.175784 35O 1pz 0.006823 0.003063 -0.002696 0.000568 -0.003920 -0.012323 35O 1px -0.002558 0.005135 -0.002341 0.001041 -0.005317 -0.010397 35O 1py -0.005018 0.005845 0.000673 0.003277 -0.014403 -0.002653 35O 2pz -0.015578 -0.002084 0.010089 0.004472 0.043229 0.049640 35O 2px -0.027347 -0.105089 0.021004 0.126489 0.166253 0.148673 35O 2py -0.004209 -0.045151 0.002019 0.041909 0.107129 0.074714 35O 3pz 0.004123 -0.131608 -0.017021 0.067129 0.011619 0.041749 35O 3px -0.020353 -0.005279 0.062203 -0.006776 0.148493 0.116589 35O 3py -0.062566 -0.065768 -0.014729 0.055369 0.034692 0.101744 35O 1dz2 -0.004441 0.000352 -0.014171 0.003928 0.019297 0.013100 35O 1dxz -0.007309 0.004810 -0.008704 0.011414 -0.007686 -0.014591 35O 1dyz 0.016558 0.005247 -0.007666 -0.014990 0.013938 0.014180 35O 1dx2y2 -0.001653 0.007154 -0.015628 -0.011471 -0.010511 -0.015114 35O 1dxy -0.007595 0.002751 0.010129 -0.014891 -0.009438 -0.007449 35O 2dz2 0.009209 0.023355 -0.003147 -0.026118 -0.031164 -0.031463 35O 2dxz -0.000840 -0.001083 0.002101 0.000764 0.008573 -0.002421 35O 2dyz 0.005126 0.002146 -0.001573 -0.008854 0.005520 -0.000565 35O 2dx2y2 -0.002364 -0.031557 0.006760 0.032620 0.040264 0.030890 35O 2dxy -0.012105 -0.024174 -0.005272 0.022901 0.036244 0.036456 35O 1f0 0.110299 -0.095443 0.343104 -0.102505 0.049660 0.043315 35O 1f+1 0.009524 0.002986 -0.014466 -0.013652 0.164576 0.132358 35O 1f-1 -0.104795 -0.024104 0.065060 -0.051062 -0.333494 -0.305341 35O 1f+2 0.008059 -0.049916 0.193697 0.031043 0.000148 -0.002583 35O 1f-2 0.098222 -0.042988 0.126360 -0.042777 0.044321 0.056439 35O 1f+3 -0.030501 -0.027811 0.086727 0.018529 -0.068846 -0.074600 35O 1f-3 0.042571 0.014467 -0.047126 0.043976 0.039836 0.053790 606 607 608 609 610 611 5.24547 5.25009 5.26025 5.26960 5.27436 5.30347 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000260 -0.000998 0.003818 0.000888 -0.000009 0.009812 0Cu 2s -0.002122 -0.001498 0.006188 0.001599 -0.000134 0.012901 0Cu 3s -0.000012 -0.016257 0.062913 0.014895 -0.000348 0.156909 0Cu 4s 0.023975 0.029375 -0.117744 -0.029419 0.001861 -0.259800 0Cu 5s -0.384129 -0.063434 0.408813 0.124141 -0.034175 0.377598 0Cu 6s 0.021563 0.033899 -0.179336 -0.049204 0.010894 0.039861 0Cu 1pz 0.000760 -0.001564 -0.001584 -0.001080 0.000364 -0.000995 0Cu 1px -0.000831 -0.000450 0.005748 0.001280 0.000102 0.003661 0Cu 1py -0.000441 -0.001795 0.000171 0.000031 0.000378 0.004490 0Cu 2pz -0.003168 0.006080 0.007375 0.004630 -0.001452 0.004380 0Cu 2px 0.003890 0.002022 -0.026289 -0.005977 -0.000510 -0.016565 0Cu 2py 0.001620 0.007359 -0.001604 -0.000194 -0.001553 -0.019160 0Cu 3pz 0.006582 -0.009703 -0.021690 -0.010655 0.002604 -0.012217 0Cu 3px -0.011193 -0.005770 0.073952 0.017700 0.001732 0.049105 0Cu 3py -0.001725 -0.014472 0.009552 0.000722 0.002997 0.045843 0Cu 1dz2 0.019001 0.012018 0.011985 -0.001591 -0.042514 -0.042657 0Cu 1dxz 0.023139 0.005395 0.019848 0.013732 -0.015739 -0.060383 0Cu 1dyz -0.002232 0.035939 0.004652 -0.047612 0.009290 -0.003209 0Cu 1dx2y2 -0.035526 0.002991 -0.038635 -0.003478 -0.033387 0.094688 0Cu 1dxy -0.006948 0.010616 0.013912 -0.010803 -0.007244 0.029303 0Cu 2dz2 -0.036824 -0.039509 -0.035840 0.017721 0.106187 0.102326 0Cu 2dxz -0.044295 -0.010604 -0.050506 -0.035994 0.037809 0.145246 0Cu 2dyz 0.008676 -0.114182 -0.022302 0.150801 -0.011464 0.007144 0Cu 2dx2y2 0.068140 -0.011372 0.093496 0.014900 0.080410 -0.225731 0Cu 2dxy 0.010994 -0.038134 -0.032993 0.042487 0.021701 -0.071531 0Cu 3dz2 0.022648 0.068612 0.100002 -0.095108 -0.186866 -0.184192 0Cu 3dxz 0.025393 0.014607 0.109544 0.075430 -0.055232 -0.262894 0Cu 3dyz -0.026747 0.203356 0.091522 -0.420515 -0.044221 -0.015736 0Cu 3dx2y2 -0.040168 0.021933 -0.176739 -0.062038 -0.127887 0.398836 0Cu 3dxy 0.006741 0.077392 0.044485 -0.150361 -0.057531 0.139239 0Cu 4pz -0.035322 0.007909 0.085768 0.034244 -0.010917 0.035040 0Cu 4px 0.101166 0.023004 -0.275840 -0.072290 -0.001338 -0.200520 0Cu 4py 0.004542 0.027773 -0.009266 0.007052 0.000313 -0.203035 0Cu 4dz2 -0.105090 0.219373 -0.010149 0.034581 0.096256 0.023380 0Cu 4dxz -0.093772 -0.064741 0.116649 0.031550 0.037505 -0.051439 0Cu 4dyz -0.046933 0.642598 -0.101969 0.140039 0.035655 0.067600 0Cu 4dx2y2 0.133226 0.113924 -0.221250 -0.054648 0.086309 0.095814 0Cu 4dxy 0.070038 0.242349 0.108841 0.080741 0.068211 -0.115392 0Cu 1f0 0.016746 0.003379 0.001702 0.001809 0.005817 0.025843 0Cu 1f+1 -0.011847 0.002035 -0.001428 -0.003045 -0.005620 -0.017538 0Cu 1f-1 -0.001694 0.003317 -0.003998 0.006450 -0.001053 0.003904 0Cu 1f+2 -0.018244 0.000530 -0.006200 0.003259 -0.003039 -0.026756 0Cu 1f-2 -0.007290 -0.004817 0.001690 -0.014679 -0.002242 -0.009569 0Cu 1f+3 -0.023315 0.002179 -0.003353 0.000850 0.002661 -0.035329 0Cu 1f-3 -0.014357 0.002115 -0.000105 0.007072 0.002935 -0.028495 1Cu 1s 0.000285 0.000856 0.003805 0.000873 -0.000023 -0.009807 1Cu 2s -0.002082 0.001232 0.006174 0.001563 -0.000160 -0.012889 1Cu 3s 0.000394 0.013860 0.062715 0.014635 -0.000591 -0.156815 1Cu 4s 0.023204 -0.024606 -0.117473 -0.028803 0.002350 0.259583 1Cu 5s -0.381106 0.049551 0.407846 0.121511 -0.036042 -0.375812 1Cu 6s 0.018907 -0.031030 -0.178901 -0.050588 0.010013 -0.039369 1Cu 1pz -0.000807 -0.001625 0.001519 0.001053 -0.000400 -0.000985 1Cu 1px 0.000780 -0.000282 -0.005678 -0.001348 -0.000144 0.003691 1Cu 1py 0.000445 -0.001779 -0.000298 -0.000039 -0.000365 0.004489 1Cu 2pz 0.003355 0.006346 -0.007094 -0.004532 0.001606 0.004331 1Cu 2px -0.003656 0.001252 0.025978 0.006280 0.000692 -0.016700 1Cu 2py -0.001650 0.007268 0.002113 0.000219 0.001491 -0.019165 1Cu 3pz -0.006923 -0.010368 0.021012 0.010584 -0.002948 -0.012056 1Cu 3px 0.010527 -0.003603 -0.073128 -0.018537 -0.002195 0.049460 1Cu 3py 0.001894 -0.014096 -0.010466 -0.000727 -0.002806 0.045908 1Cu 1dz2 0.019133 -0.011730 0.011938 -0.002157 -0.042746 0.042766 1Cu 1dxz 0.023223 -0.005437 0.020011 0.013490 -0.015956 0.060115 1Cu 1dyz -0.001879 -0.035973 0.003381 -0.048075 0.008998 0.003229 1Cu 1dx2y2 -0.035590 -0.002167 -0.039149 -0.003686 -0.033545 -0.094424 1Cu 1dxy -0.006914 -0.011064 0.012831 -0.010925 -0.007409 -0.029605 1Cu 2dz2 -0.037289 0.039125 -0.035412 0.019222 0.106834 -0.102557 1Cu 2dxz -0.044495 0.011065 -0.050990 -0.035340 0.038318 -0.144655 1Cu 2dyz 0.007505 0.114276 -0.018598 0.151991 -0.010653 -0.007249 1Cu 2dx2y2 0.068290 0.009071 0.094751 0.015378 0.080765 0.225100 1Cu 2dxy 0.010822 0.038969 -0.030158 0.042853 0.022134 0.072217 1Cu 3dz2 0.023478 -0.069645 0.099071 -0.098274 -0.187897 0.184622 1Cu 3dxz 0.025797 -0.017355 0.110788 0.073775 -0.056251 0.262150 1Cu 3dyz -0.025028 -0.204007 0.085052 -0.422459 -0.044760 0.016698 1Cu 3dx2y2 -0.040688 -0.015954 -0.178764 -0.062429 -0.128078 -0.397681 1Cu 3dxy 0.006713 -0.077548 0.039473 -0.151073 -0.057820 -0.139981 1Cu 4pz 0.035936 0.009958 -0.083534 -0.034943 0.012244 0.034027 1Cu 4px -0.098166 0.015325 0.271957 0.075834 0.003203 -0.201478 1Cu 4py -0.005937 0.026969 0.011805 -0.007559 -0.001182 -0.202529 1Cu 4dz2 -0.102940 -0.220392 -0.017216 0.033614 0.092007 -0.024851 1Cu 4dxz -0.093314 0.061155 0.118507 0.032969 0.037597 0.051235 1Cu 4dyz -0.040672 -0.635899 -0.123391 0.134844 0.021464 -0.072246 1Cu 4dx2y2 0.132900 -0.110773 -0.226108 -0.056511 0.085214 -0.097471 1Cu 4dxy 0.073366 -0.243440 0.098747 0.079177 0.063210 0.111451 1Cu 1f0 -0.016742 0.003426 -0.001462 -0.001907 -0.005643 0.025929 1Cu 1f+1 0.011761 0.001985 0.001254 0.003186 0.005474 -0.017660 1Cu 1f-1 0.001746 0.003195 0.003832 -0.006276 0.001277 0.003839 1Cu 1f+2 0.018270 0.000377 0.006086 -0.003232 0.003255 -0.026866 1Cu 1f-2 0.007501 -0.004548 -0.001768 0.014574 0.001927 -0.009557 1Cu 1f+3 0.023135 0.002560 0.003166 -0.001020 -0.002796 -0.035463 1Cu 1f-3 0.014332 0.002421 0.000011 -0.007014 -0.002618 -0.028487 2C 1s 0.003061 -0.000781 -0.002868 0.003392 0.001441 0.000105 2C 2s 0.004576 -0.001203 -0.002453 0.001994 0.001634 0.000410 2C 3s -0.070329 0.009187 -0.150017 0.250970 0.054655 -0.005671 2C 4s 0.035451 0.025273 0.949052 -1.495134 -0.400100 -0.003198 2C 5s 0.271364 -0.116448 0.179319 -1.232933 -0.796169 0.198850 2C 1pz -0.035022 0.000076 -0.003429 0.012285 0.010236 -0.005257 2C 1px -0.011325 0.019919 0.001846 -0.000971 0.001138 0.009911 2C 1py -0.015370 0.008259 -0.005751 0.014765 -0.001272 0.000568 2C 2pz 0.047992 0.080117 0.459468 -0.766819 -0.232572 0.042289 2C 2px 0.092267 -0.263572 0.069141 -0.091104 -0.004956 -0.132291 2C 2py -0.123712 -0.029359 0.393210 -0.630564 -0.203085 -0.029334 2C 3pz 0.075805 -0.024202 0.113213 -0.365288 -0.182783 0.054599 2C 3px 0.004415 -0.026304 0.004871 -0.092468 -0.042258 -0.000925 2C 3py 0.072531 -0.018157 0.034038 -0.166655 -0.095693 0.019413 2C 1dz2 -0.023918 -0.005424 0.035495 -0.051685 -0.037363 -0.004287 2C 1dxz -0.014634 0.026226 0.014486 -0.026095 -0.023490 0.006583 2C 1dyz -0.021578 -0.001895 0.044107 -0.077253 -0.002117 0.000271 2C 1dx2y2 0.002688 -0.000896 -0.009537 0.023386 -0.004138 -0.001711 2C 1dxy -0.007198 0.022438 0.004960 -0.016298 -0.000928 0.008954 2C 2dz2 -0.043842 0.081794 0.146093 -0.192674 -0.135639 0.036358 2C 2dxz -0.071319 -0.080545 0.065751 -0.120930 -0.095292 -0.057719 2C 2dyz 0.087531 -0.049091 0.119464 -0.183750 0.005220 -0.014444 2C 2dx2y2 0.064159 -0.055488 -0.069360 0.115246 0.029788 -0.023403 2C 2dxy 0.046013 -0.017811 -0.030699 -0.016910 0.030961 -0.009913 2C 1f0 -0.003576 0.003998 0.034955 -0.012440 -0.062310 0.006130 2C 1f+1 0.013543 -0.000007 -0.005568 -0.004662 -0.019346 -0.006388 2C 1f-1 -0.014208 0.010099 0.055246 -0.080402 -0.031361 0.009192 2C 1f+2 -0.025731 0.015533 -0.018479 0.023002 -0.048960 -0.004498 2C 1f-2 -0.006642 -0.002616 0.027153 -0.041894 -0.016706 -0.013336 2C 1f+3 -0.013990 -0.008141 0.003935 -0.007589 -0.000173 -0.011582 2C 1f-3 0.033991 -0.011495 0.002863 0.002063 0.037874 0.002765 3C 1s 0.002740 -0.000426 -0.001133 -0.004695 -0.001187 -0.000207 3C 2s 0.004368 -0.000137 -0.001572 -0.003503 -0.001208 -0.000275 3C 3s -0.093392 -0.051558 -0.023500 -0.283484 -0.070897 -0.005237 3C 4s 0.173680 0.274258 0.193644 1.756506 0.457273 0.043284 3C 5s 0.253080 -0.066452 -0.523380 1.126914 0.776947 -0.371179 3C 1pz -0.014472 0.003988 0.001312 -0.013110 0.000242 -0.000553 3C 1px -0.011822 -0.023328 -0.001865 -0.007695 -0.003706 0.010251 3C 1py 0.036213 0.002073 -0.002432 0.006922 0.013563 -0.000516 3C 2pz -0.081408 -0.022818 0.033460 0.667506 0.186821 0.044743 3C 2px -0.011120 0.321681 0.064111 0.418901 0.123672 -0.119620 3C 2py -0.145441 -0.086065 -0.088732 -0.859039 -0.251783 -0.041075 3C 3pz 0.061763 -0.002284 -0.053756 0.137854 0.083763 -0.031732 3C 3px 0.045007 0.023154 -0.020297 0.102435 0.061481 -0.039659 3C 3py -0.074899 0.001933 0.107601 -0.362878 -0.181026 0.081859 3C 1dz2 0.013825 0.010563 -0.003774 -0.021081 -0.022584 -0.004105 3C 1dxz -0.003228 -0.015931 0.001902 0.031130 0.002238 0.006555 3C 1dyz 0.010605 -0.016250 -0.004501 -0.080691 0.001474 0.001118 3C 1dx2y2 0.021187 -0.021927 -0.002333 -0.061242 -0.033428 0.004055 3C 1dxy 0.011017 0.017597 -0.004253 -0.052535 -0.012384 -0.005735 3C 2dz2 -0.029291 0.001042 -0.006805 -0.029540 -0.056044 -0.009719 3C 2dxz -0.019226 0.008161 0.017684 0.122797 0.036662 0.001076 3C 2dyz -0.118330 0.013101 -0.025102 -0.168055 0.011962 -0.032475 3C 2dx2y2 0.091775 0.013433 -0.013741 -0.266378 -0.141582 -0.014868 3C 2dxy -0.032385 -0.157344 -0.041520 -0.161319 -0.050872 0.054242 3C 1f0 0.020468 -0.013395 -0.008590 -0.063492 -0.028730 0.006431 3C 1f+1 0.039667 0.008202 0.007694 -0.004761 -0.037738 -0.002949 3C 1f-1 -0.017048 0.011626 0.008640 0.005203 0.066315 -0.011481 3C 1f+2 0.006468 -0.004667 -0.001846 -0.075971 -0.016824 -0.015028 3C 1f-2 -0.026337 -0.014901 -0.015279 -0.036586 0.020046 0.010472 3C 1f+3 0.014700 0.007218 0.016152 0.047288 0.023692 -0.004311 3C 1f-3 -0.003780 0.002818 0.001276 -0.007132 -0.023179 -0.006644 4C 1s 0.000303 -0.000308 0.001975 0.001587 0.000501 0.000554 4C 2s 0.000099 -0.000525 0.001915 0.006452 0.001761 0.000861 4C 3s 0.206775 -0.019773 0.090185 -0.418371 -0.074475 0.013940 4C 4s -1.015732 0.097438 -0.437513 1.876136 0.315232 -0.134589 4C 5s -0.163450 0.066950 0.368629 -0.476824 -0.067610 -0.082347 4C 1pz 0.036586 -0.019087 -0.046683 0.042287 0.004457 -0.001500 4C 1px 0.008065 0.038744 -0.019113 0.008635 -0.000685 0.010132 4C 1py 0.022797 0.000772 -0.031854 0.020699 0.026168 0.006114 4C 2pz -0.334263 0.529017 0.591716 -0.593073 -0.219939 -0.021203 4C 2px -0.016055 -1.487338 0.130413 -0.106159 0.028313 -0.063902 4C 2py -0.216021 -0.252113 0.391116 -0.362178 -0.189252 -0.044374 4C 3pz 0.053502 -0.013285 0.563689 -1.744199 -0.731741 0.160220 4C 3px 0.015299 -0.158577 0.190229 -0.306079 -0.122951 0.090481 4C 3py 0.039913 -0.073817 0.415502 -1.171254 -0.557041 0.111203 4C 1dz2 0.019556 0.024798 -0.017883 0.020358 -0.021539 -0.020507 4C 1dxz 0.026230 -0.036383 0.009427 -0.007677 -0.008559 0.020589 4C 1dyz 0.011623 -0.001472 -0.020708 0.051194 0.031440 -0.007011 4C 1dx2y2 -0.045844 0.000556 0.009697 0.017671 -0.015643 0.000065 4C 1dxy -0.018545 -0.022916 -0.026903 0.023769 0.001683 0.018046 4C 2dz2 0.064498 0.354703 -0.146568 0.252255 0.029929 0.095031 4C 2dxz 0.143981 -0.637967 -0.150808 0.124985 0.080265 -0.117730 4C 2dyz -0.006112 0.004781 -0.199840 0.324934 0.116850 0.012427 4C 2dx2y2 -0.190849 0.016270 0.126493 -0.124433 -0.113450 -0.027642 4C 2dxy -0.068190 -0.473164 -0.009761 0.056588 0.012388 -0.110698 4C 1f0 0.023759 -0.010839 0.003338 -0.044669 0.073474 -0.012587 4C 1f+1 0.067168 -0.030743 0.012346 -0.033702 0.031563 0.024088 4C 1f-1 -0.033979 0.048508 0.074087 -0.131608 -0.036321 0.006081 4C 1f+2 -0.033155 0.054383 -0.030612 0.061585 0.063602 0.014877 4C 1f-2 -0.014192 -0.062635 0.039673 -0.046066 -0.000190 -0.003842 4C 1f+3 -0.021921 0.051457 0.039397 -0.020253 -0.006054 0.023846 4C 1f-3 0.058149 0.059501 0.002104 -0.001648 -0.024681 0.016554 5C 1s 0.000031 0.000168 0.002187 -0.000404 -0.000534 -0.000292 5C 2s -0.000744 -0.000174 0.004204 -0.004527 -0.001952 -0.000658 5C 3s 0.245584 0.066795 -0.088564 0.394431 0.110145 0.026322 5C 4s -1.183769 -0.320674 0.367834 -1.786409 -0.484166 -0.077096 5C 5s -0.171158 -0.004265 0.002045 0.584503 0.084796 0.126941 5C 1pz 0.018814 0.007246 -0.019007 -0.030821 -0.024297 -0.001547 5C 1px 0.014255 -0.036161 -0.003693 -0.018721 -0.004776 0.005952 5C 1py -0.031149 0.001685 0.025520 0.064645 0.003736 0.006905 5C 2pz -0.172406 -0.391086 0.136286 0.458132 0.155990 0.006141 5C 2px -0.105810 1.454871 0.195601 0.318792 0.159989 0.000552 5C 2py 0.251450 0.171905 -0.250926 -0.815450 -0.177057 -0.023213 5C 3pz 0.048316 -0.055605 -0.240194 1.063729 0.496835 -0.194441 5C 3px 0.014749 0.141030 -0.244906 0.676816 0.298096 -0.032487 5C 3py -0.081692 0.026942 0.420555 -1.755653 -0.713155 0.258356 5C 1dz2 0.030248 -0.002650 0.000986 0.030538 -0.015061 -0.009243 5C 1dxz 0.028080 0.018170 -0.015494 -0.002456 -0.009162 0.029743 5C 1dyz 0.001581 0.016931 -0.001075 0.059624 0.029574 0.005197 5C 1dx2y2 -0.038461 0.017745 0.007527 0.009430 -0.018908 0.010612 5C 1dxy -0.021625 -0.032401 -0.012291 0.020930 -0.006647 -0.018976 5C 2dz2 0.113166 -0.216198 -0.045484 0.038941 -0.049798 0.053173 5C 2dxz 0.124961 0.312056 0.000438 -0.167512 -0.063313 -0.061162 5C 2dyz 0.087725 0.353667 0.054375 0.320004 0.122179 -0.026914 5C 2dx2y2 -0.144805 0.411625 0.103875 0.338299 0.094971 -0.072304 5C 2dxy -0.054813 -0.567953 -0.019208 0.243067 0.042546 0.103405 5C 1f0 0.050830 0.045320 -0.001590 -0.098370 -0.014684 -0.015527 5C 1f+1 0.046049 -0.044185 -0.005131 -0.015608 0.034737 0.001038 5C 1f-1 0.016650 0.026489 -0.000362 -0.005261 -0.078756 -0.003965 5C 1f+2 0.009645 -0.015574 -0.024366 -0.106997 -0.027837 0.017250 5C 1f-2 -0.026920 -0.097239 -0.013194 -0.079294 -0.054177 0.013907 5C 1f+3 0.034973 -0.016054 -0.022946 0.081714 -0.005120 0.035686 5C 1f-3 -0.070282 0.012207 -0.010759 -0.041561 0.027867 0.011338 6C 1s 0.000040 -0.000234 0.002155 -0.000410 -0.000534 0.000290 6C 2s -0.000747 0.000074 0.004153 -0.004540 -0.001954 0.000660 6C 3s 0.247425 -0.066128 -0.091100 0.394142 0.110392 -0.026252 6C 4s -1.192713 0.318831 0.381858 -1.784791 -0.485359 0.076234 6C 5s -0.172005 0.007054 0.006024 0.583833 0.083149 -0.134955 6C 1pz -0.018780 0.006032 0.019440 0.030849 0.024637 -0.001684 6C 1px -0.013396 -0.036619 0.002857 0.018789 0.004074 0.006074 6C 1py 0.030899 0.002975 -0.026061 -0.064718 -0.004043 0.007060 6C 2pz 0.177265 -0.381035 -0.149978 -0.460760 -0.164770 0.008299 6C 2px 0.079006 1.463275 -0.161799 -0.314407 -0.137239 -0.000926 6C 2py -0.250917 0.161460 0.261682 0.817862 0.183467 -0.026001 6C 3pz -0.048990 -0.057043 0.240280 -1.064623 -0.499773 -0.187579 6C 3px -0.018077 0.137184 0.254504 -0.678637 -0.295119 -0.029450 6C 3py 0.083067 0.033730 -0.421974 1.756804 0.716924 0.247926 6C 1dz2 0.030280 0.003323 0.000927 0.030375 -0.014763 0.008679 6C 1dxz 0.027895 -0.017248 -0.016065 -0.002675 -0.009765 -0.029358 6C 1dyz 0.001950 -0.017643 -0.001875 0.059687 0.029367 -0.005223 6C 1dx2y2 -0.038156 -0.017788 0.007191 0.009604 -0.019185 -0.010189 6C 1dxy -0.022371 0.032438 -0.011398 0.020939 -0.006352 0.019307 6C 2dz2 0.111016 0.215514 -0.041491 0.040120 -0.046531 -0.052601 6C 2dxz 0.128436 -0.311208 -0.008769 -0.169542 -0.068380 0.061818 6C 2dyz 0.094285 -0.356860 0.046993 0.318230 0.118428 0.027175 6C 2dx2y2 -0.137007 -0.418941 0.097601 0.336711 0.090068 0.071520 6C 2dxy -0.063048 0.566109 -0.004000 0.247135 0.051923 -0.104271 6C 1f0 -0.051457 0.043925 0.003191 0.098813 0.015995 -0.015961 6C 1f+1 -0.045043 -0.044801 0.005089 0.015583 -0.035750 0.001477 6C 1f-1 -0.017507 0.025117 0.001159 0.005275 0.079211 -0.003881 6C 1f+2 -0.009236 -0.016844 0.024509 0.106830 0.027756 0.017103 6C 1f-2 0.029087 -0.098439 0.010796 0.078964 0.053089 0.013877 6C 1f+3 -0.034985 -0.016482 0.023280 -0.081955 0.004975 0.035157 6C 1f-3 0.070100 0.012248 0.011063 0.041390 -0.027333 0.011260 7C 1s 0.000303 0.000307 0.001966 0.001592 0.000500 -0.000510 7C 2s 0.000090 0.000569 0.001899 0.006454 0.001764 -0.000769 7C 3s 0.208727 0.021205 0.091473 -0.416823 -0.075645 -0.017373 7C 4s -1.024512 -0.108483 -0.442796 1.868372 0.320782 0.149261 7C 5s -0.164646 -0.082433 0.365195 -0.477850 -0.070555 0.087274 7C 1pz -0.036271 -0.021322 0.045712 -0.042336 -0.004804 -0.001482 7C 1px -0.008911 0.037878 0.020371 -0.008903 0.001339 0.009920 7C 1py -0.022850 -0.000383 0.031879 -0.020857 -0.025996 0.006076 7C 2pz 0.325088 0.561277 -0.575591 0.594393 0.228387 -0.017611 7C 2px 0.038249 -1.479499 -0.167714 0.102944 -0.051695 -0.064209 7C 2py 0.218574 -0.235207 -0.396200 0.361763 0.184095 -0.042709 7C 3pz -0.054136 0.002879 -0.566240 1.745493 0.731646 0.149824 7C 3px -0.013763 -0.152642 -0.195152 0.302818 0.114242 0.089164 7C 3py -0.040004 -0.064104 -0.420270 1.169824 0.552795 0.104012 7C 1dz2 0.020355 -0.023464 -0.018345 0.020673 -0.021903 0.020592 7C 1dxz 0.025552 0.036725 0.010249 -0.007696 -0.008075 -0.020326 7C 1dyz 0.011491 0.001736 -0.020774 0.050999 0.031362 0.006871 7C 1dx2y2 -0.045611 -0.001140 0.010122 0.017573 -0.015173 0.000112 7C 1dxy -0.019623 0.023170 -0.026458 0.023672 0.001997 -0.017975 7C 2dz2 0.069091 -0.348530 -0.155388 0.250705 0.024573 -0.093803 7C 2dxz 0.134931 0.646796 -0.133909 0.127948 0.089519 0.118868 7C 2dyz -0.006779 0.004015 -0.199680 0.324494 0.117742 -0.009595 7C 2dx2y2 -0.190857 -0.028429 0.124499 -0.125475 -0.111659 0.026886 7C 2dxy -0.077231 0.469717 0.002934 0.057967 0.018799 0.112114 7C 1f0 -0.023241 -0.010462 -0.003646 0.044730 -0.073108 -0.012610 7C 1f+1 -0.067612 -0.031431 -0.013278 0.033221 -0.031565 0.024976 7C 1f-1 0.033188 0.050801 -0.072758 0.131662 0.037173 0.006213 7C 1f+2 0.032848 0.054873 0.031968 -0.061310 -0.062720 0.014894 7C 1f-2 0.014923 -0.060984 -0.040996 0.045904 -0.000841 -0.003648 7C 1f+3 0.020863 0.052375 -0.038151 0.020274 0.006195 0.023953 7C 1f-3 -0.059666 0.058802 -0.001032 0.001240 0.025552 0.017276 8C 1s 0.002722 0.000514 -0.001151 -0.004701 -0.001198 0.000211 8C 2s 0.004357 0.000254 -0.001610 -0.003509 -0.001225 0.000272 8C 3s -0.095003 0.052545 -0.022266 -0.283610 -0.070968 0.006154 8C 4s 0.183318 -0.287095 0.191085 1.757735 0.458931 -0.047977 8C 5s 0.253718 0.075540 -0.527527 1.128502 0.781294 0.365010 8C 1pz 0.014460 0.004047 -0.001322 0.013283 -0.000163 -0.000572 8C 1px 0.012267 -0.023363 0.001322 0.007406 0.003542 0.010182 8C 1py -0.036283 0.001556 0.002721 -0.006913 -0.013562 -0.000397 8C 2pz 0.080406 -0.013790 -0.036781 -0.670907 -0.189297 0.044495 8C 2px 0.002466 0.327845 -0.058835 -0.415200 -0.121522 -0.118367 8C 2py 0.149940 -0.091632 0.088971 0.859494 0.253737 -0.042806 8C 3pz -0.062090 -0.004856 0.054559 -0.137517 -0.083980 -0.030363 8C 3px -0.044708 0.022172 0.020330 -0.103560 -0.062131 -0.039212 8C 3py 0.075629 0.003470 -0.109359 0.363229 0.181733 0.080081 8C 1dz2 0.013958 -0.009808 -0.004095 -0.021243 -0.022602 0.004024 8C 1dxz -0.003337 0.015749 0.002382 0.031366 0.002249 -0.006619 8C 1dyz 0.010002 0.016939 -0.004395 -0.080571 0.001461 -0.001107 8C 1dx2y2 0.020694 0.023106 -0.002132 -0.061109 -0.033474 -0.004109 8C 1dxy 0.011281 -0.016896 -0.004742 -0.052939 -0.012902 0.005766 8C 2dz2 -0.029267 -0.000065 -0.007118 -0.029368 -0.055370 0.009141 8C 2dxz -0.018260 -0.008803 0.018404 0.122782 0.036020 -0.001559 8C 2dyz -0.120140 -0.012119 -0.025238 -0.167689 0.011603 0.032437 8C 2dx2y2 0.090542 -0.010621 -0.015116 -0.266725 -0.142780 0.015596 8C 2dxy -0.032876 0.159577 -0.038982 -0.162177 -0.051231 -0.054085 8C 1f0 -0.020376 -0.014365 0.008380 0.063441 0.029270 0.006205 8C 1f+1 -0.039774 0.007194 -0.007105 0.004967 0.037678 -0.002585 8C 1f-1 0.017157 0.012677 -0.008508 -0.005423 -0.066695 -0.011169 8C 1f+2 -0.005787 -0.005015 0.001774 0.076114 0.016623 -0.015088 8C 1f-2 0.026680 -0.015115 0.015017 0.037053 -0.019544 0.010168 8C 1f+3 -0.014532 0.007619 -0.016103 -0.047090 -0.023300 -0.004318 8C 1f-3 0.004098 0.002659 -0.001586 0.006900 0.023026 -0.006623 9C 1s 0.003052 0.000947 -0.002842 0.003400 0.001426 -0.000067 9C 2s 0.004572 0.001374 -0.002406 0.002010 0.001599 -0.000378 9C 3s -0.071840 -0.003249 -0.150422 0.250065 0.055508 0.007860 9C 4s 0.042716 -0.067444 0.947551 -1.491550 -0.403138 -0.008810 9C 5s 0.271102 0.121781 0.185789 -1.233318 -0.788564 -0.186706 9C 1pz 0.035081 0.000192 0.003607 -0.012391 -0.010421 -0.005505 9C 1px 0.011632 0.020189 -0.001525 0.001521 -0.000834 0.009920 9C 1py 0.015757 0.008294 0.005969 -0.014387 0.001306 0.000506 9C 2pz -0.046371 0.098730 -0.456888 0.770288 0.236215 0.047842 9C 2px -0.099683 -0.262783 -0.071609 0.081921 -0.000110 -0.130689 9C 2py 0.116271 -0.017986 -0.393534 0.625110 0.201519 -0.028699 9C 3pz -0.077461 -0.022226 -0.114300 0.363190 0.180914 0.052298 9C 3px -0.001776 -0.026948 -0.007944 0.096761 0.043980 -0.000767 9C 3py -0.071729 -0.016933 -0.035007 0.167936 0.095737 0.019148 9C 1dz2 -0.023342 0.004759 0.035469 -0.051211 -0.036768 0.004358 9C 1dxz -0.014674 -0.026834 0.013994 -0.026632 -0.023998 -0.006522 9C 1dyz -0.021904 0.000309 0.044170 -0.077476 -0.002671 -0.000352 9C 1dx2y2 0.002634 0.001462 -0.009151 0.023318 -0.004653 0.001934 9C 1dxy -0.007132 -0.022473 0.004336 -0.016630 -0.000567 -0.008778 9C 2dz2 -0.037905 -0.086295 0.142260 -0.190468 -0.133417 -0.037127 9C 2dxz -0.076810 0.073567 0.070524 -0.123670 -0.096966 0.056809 9C 2dyz 0.086485 0.046841 0.121279 -0.183823 0.002016 0.013321 9C 2dx2y2 0.062109 0.062564 -0.065439 0.114683 0.026862 0.025977 9C 2dxy 0.044442 0.023251 -0.030234 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-0.009905 -0.015442 0.043049 30O 4s 0.242470 0.689537 0.065134 0.135852 0.082542 -0.176447 30O 5s 0.385789 0.592476 -0.187434 -0.954579 -0.311346 0.210438 30O 1pz 0.013797 0.041153 0.000767 0.015351 0.013974 0.016132 30O 1px 0.000410 -0.033745 0.009860 0.006748 0.001109 -0.009383 30O 1py -0.022391 -0.045723 -0.003904 -0.026279 -0.002814 -0.020013 30O 2pz -0.135767 -0.297733 -0.001376 -0.050211 -0.037299 -0.042386 30O 2px 0.133136 0.385708 -0.016152 0.011184 0.020048 -0.010465 30O 2py 0.173887 0.325535 0.018834 0.070159 0.020099 0.045144 30O 3pz -0.025598 -0.220155 0.051658 -0.072982 -0.015141 0.016563 30O 3px 0.106405 0.462398 -0.087174 -0.251486 -0.091366 0.032456 30O 3py 0.001541 0.225534 -0.073392 0.176595 0.051400 -0.001301 30O 1dz2 0.002666 0.009202 0.011873 0.010624 -0.033741 -0.013842 30O 1dxz 0.013223 0.001311 -0.011268 -0.008541 -0.012686 0.003015 30O 1dyz -0.011056 0.036797 0.009002 0.024753 0.025438 -0.017132 30O 1dx2y2 -0.009806 0.006714 -0.007387 0.031441 -0.019531 0.010421 30O 1dxy -0.019728 0.011725 0.011059 0.010544 0.001989 -0.011058 30O 2dz2 -0.012961 -0.033296 0.002511 0.002737 -0.011739 0.004016 30O 2dxz -0.046942 -0.106333 0.000568 -0.027459 -0.017241 -0.013057 30O 2dyz -0.037694 -0.028967 0.002195 0.018839 0.007440 0.010894 30O 2dx2y2 0.012616 0.075952 -0.009932 0.030596 0.003513 0.020442 30O 2dxy 0.055330 0.113793 0.007211 0.033191 0.016049 0.005882 30O 1f0 -0.171242 0.108551 0.000107 0.154343 0.091794 -0.051249 30O 1f+1 -0.109031 0.191095 0.004135 0.183391 -0.091340 -0.067162 30O 1f-1 0.016350 -0.032769 0.038595 -0.080744 0.193042 -0.019656 30O 1f+2 -0.087451 0.127737 -0.004503 0.139359 -0.075094 -0.059743 30O 1f-2 -0.138738 0.189964 0.011151 0.144653 0.176805 -0.079321 30O 1f+3 0.033294 0.038635 0.014932 -0.085959 0.147013 0.003327 30O 1f-3 0.135484 -0.145440 -0.036049 -0.152292 -0.070798 0.090486 31O 1s -0.001219 -0.000098 0.000088 -0.000460 0.000034 0.000854 31O 2s -0.001797 -0.003830 0.000234 -0.001228 0.000412 0.003212 31O 3s -0.036017 0.125769 -0.004911 -0.009328 -0.013527 -0.043479 31O 4s 0.253285 -0.692460 0.044788 0.132246 0.072872 0.177478 31O 5s 0.398138 -0.581165 -0.201886 -0.957328 -0.325190 -0.204213 31O 1pz -0.014273 0.041207 0.000306 -0.015033 -0.013416 0.016251 31O 1px 0.000152 -0.033503 -0.010663 -0.006837 -0.001620 -0.009229 31O 1py 0.023007 -0.045860 0.002320 0.026066 0.002224 -0.019970 31O 2pz 0.139888 -0.296870 -0.006772 0.048272 0.032648 -0.042261 31O 2px -0.139547 0.384808 0.026482 -0.009332 -0.014281 -0.011237 31O 2py -0.179247 0.326045 -0.008667 -0.068404 -0.015312 0.044765 31O 3pz 0.029050 -0.220290 -0.061553 0.073780 0.012594 0.018723 31O 3px -0.113763 0.459085 0.100770 0.254511 0.100077 0.028758 31O 3py -0.005063 0.227406 0.082827 -0.175839 -0.048487 -0.002730 31O 1dz2 0.002998 -0.009181 0.011901 0.010610 -0.033555 0.013554 31O 1dxz 0.013271 -0.000699 -0.011327 -0.008622 -0.012767 -0.002903 31O 1dyz -0.010819 -0.037602 0.007976 0.024562 0.025076 0.017236 31O 1dx2y2 -0.009553 -0.006589 -0.007684 0.031503 -0.019358 -0.010215 31O 1dxy -0.019797 -0.012489 0.011044 0.010441 0.001700 0.011047 31O 2dz2 -0.013737 0.033546 0.003601 0.002867 -0.011304 -0.003995 31O 2dxz -0.048412 0.106164 0.003666 -0.026945 -0.015641 0.012875 31O 2dyz -0.038445 0.028559 0.002782 0.018995 0.008228 -0.010986 31O 2dx2y2 0.013585 -0.075444 -0.012308 0.030131 0.002596 -0.020191 31O 2dxy 0.057245 -0.114282 0.003742 0.032614 0.014452 -0.005947 31O 1f0 0.171077 0.113693 -0.000143 -0.154238 -0.090447 -0.051975 31O 1f+1 0.106553 0.192981 -0.001526 -0.182630 0.093596 -0.067340 31O 1f-1 -0.015981 -0.029929 -0.039469 0.080854 -0.194529 -0.017964 31O 1f+2 0.084419 0.127988 0.005640 -0.138308 0.076015 -0.059126 31O 1f-2 0.137646 0.195921 -0.008917 -0.144176 -0.174824 -0.079223 31O 1f+3 -0.031991 0.040585 -0.013806 0.085747 -0.146357 0.003021 31O 1f-3 -0.133090 -0.149474 0.034517 0.151520 0.069646 0.089596 32O 1s 0.000887 0.000020 -0.000746 -0.000232 -0.000078 0.000642 32O 2s 0.003043 0.000133 -0.001802 -0.000589 -0.000165 0.001630 32O 3s -0.033059 -0.002543 -0.001112 0.000808 -0.001059 -0.012368 32O 4s 0.071807 0.008218 -0.038703 -0.012282 0.003414 -0.064630 32O 5s -0.056900 -0.001919 0.580996 0.155535 0.038974 0.490026 32O 1pz 0.000408 -0.008338 -0.001535 -0.005362 -0.001783 0.008027 32O 1px -0.001196 0.001261 -0.000786 -0.001313 -0.000422 -0.034381 32O 1py -0.002792 -0.000054 -0.016020 -0.004555 0.003011 -0.010802 32O 2pz 0.001127 0.020838 0.022769 0.038113 0.008177 0.003273 32O 2px -0.005010 -0.003130 -0.057763 -0.005019 -0.003700 0.037630 32O 2py 0.014303 0.001235 0.086487 0.022810 -0.002456 0.049004 32O 3pz 0.009199 -0.069110 -0.009096 0.016352 0.002649 -0.005773 32O 3px -0.027944 -0.020750 0.018529 0.015394 -0.016459 0.023495 32O 3py 0.046636 -0.001053 0.244581 0.060289 0.030174 0.224820 32O 1dz2 -0.012209 0.002454 -0.077539 -0.016391 -0.001500 -0.084866 32O 1dxz -0.007960 0.003116 -0.058684 -0.017107 -0.002182 -0.076669 32O 1dyz 0.003939 0.008121 0.020872 0.011689 0.002686 0.017499 32O 1dx2y2 -0.006639 0.002640 0.016930 0.003661 0.004346 0.051879 32O 1dxy -0.009781 0.000946 -0.041814 -0.005813 -0.004891 -0.023804 32O 2dz2 -0.007405 0.001839 -0.027600 0.001868 0.001722 -0.032687 32O 2dxz -0.004275 -0.001838 -0.013159 -0.013164 -0.000496 -0.026169 32O 2dyz 0.001771 0.002509 0.012459 0.015772 0.002078 0.009744 32O 2dx2y2 0.000166 -0.000530 0.002040 -0.003801 0.001736 0.012575 32O 2dxy -0.006563 -0.001598 -0.033202 -0.003549 -0.002081 -0.008026 32O 1f0 -0.026885 0.007626 -0.067452 -0.021084 0.002812 -0.031055 32O 1f+1 0.031752 0.001972 0.123716 0.007733 0.003566 0.098776 32O 1f-1 -0.001809 -0.007815 -0.076271 -0.017746 -0.013045 -0.105104 32O 1f+2 -0.025967 -0.002644 -0.199571 -0.028709 -0.015007 -0.210804 32O 1f-2 -0.037518 -0.006021 -0.215647 -0.054355 -0.024605 -0.171838 32O 1f+3 -0.098420 -0.001981 -0.487663 -0.126171 -0.021846 -0.441690 32O 1f-3 -0.064017 -0.015382 -0.293230 -0.076719 -0.032966 -0.183576 33O 1s -0.000932 -0.000228 -0.000158 0.000712 0.000408 0.000412 33O 2s -0.001053 0.003056 -0.000730 0.001744 0.001568 0.001837 33O 3s -0.037960 -0.123789 0.005299 0.008302 -0.018550 -0.028243 33O 4s 0.231875 0.713055 0.010800 -0.129545 0.043915 0.125358 33O 5s 0.460732 0.690604 -0.539342 0.729538 0.427356 -0.029757 33O 1pz -0.020575 -0.058803 -0.004982 0.027141 -0.001504 0.013102 33O 1px 0.008332 0.043955 -0.005050 -0.000491 0.004295 -0.008839 33O 1py -0.009314 -0.017900 -0.011947 0.013460 0.009686 0.010811 33O 2pz 0.182897 0.426397 -0.018338 -0.098049 0.031178 -0.019395 33O 2px -0.167262 -0.455897 0.032111 0.046753 -0.040579 -0.013919 33O 2py 0.044957 0.073288 0.015632 -0.035688 -0.014109 -0.042813 33O 3pz 0.008016 0.286279 0.132567 -0.134570 -0.023052 -0.124066 33O 3px -0.114985 -0.509827 0.121847 -0.151188 -0.123959 0.039079 33O 3py -0.045179 -0.045191 0.084047 -0.154221 -0.065041 -0.008607 33O 1dz2 0.013808 -0.017147 -0.018090 0.030778 -0.031245 0.009149 33O 1dxz 0.020481 0.007755 -0.003700 0.001776 -0.012089 -0.003716 33O 1dyz 0.021142 -0.029714 -0.009299 0.015403 0.030223 -0.021632 33O 1dx2y2 -0.008943 -0.004828 0.007944 -0.004521 -0.023674 -0.013534 33O 1dxy 0.007313 -0.005140 -0.011121 -0.003604 -0.011009 -0.021244 33O 2dz2 0.007577 -0.021976 -0.018314 0.018096 -0.003617 0.019281 33O 2dxz -0.066622 -0.144059 0.001043 0.036727 -0.014564 0.003529 33O 2dyz 0.006878 -0.028607 -0.021576 0.022304 0.012808 0.012345 33O 2dx2y2 0.043430 0.110763 0.007589 -0.026009 -0.004387 -0.011628 33O 2dxy -0.007030 -0.002026 0.002562 0.005404 -0.000526 0.001653 33O 1f0 0.077592 -0.016226 -0.077394 0.044712 0.108517 -0.044042 33O 1f+1 0.009549 -0.023434 -0.016915 -0.027149 0.142681 -0.030273 33O 1f-1 -0.208390 0.074712 0.057002 -0.183943 0.049484 0.099417 33O 1f+2 0.008752 -0.041016 -0.043162 -0.004256 0.220573 -0.042746 33O 1f-2 -0.213411 0.136280 0.053688 -0.191712 -0.023226 0.114294 33O 1f+3 -0.027181 -0.032900 0.021094 0.014463 -0.192029 0.004845 33O 1f-3 0.158535 -0.176508 -0.042819 0.147936 -0.038654 -0.113591 34O 1s -0.001249 -0.000052 -0.000240 -0.000627 -0.000458 -0.000773 34O 2s -0.002192 0.003076 -0.001539 -0.001880 -0.001438 -0.003106 34O 3s -0.024498 -0.107680 0.030401 -0.000649 0.010103 0.043708 34O 4s 0.187767 0.633418 -0.118490 0.102811 -0.000670 -0.151811 34O 5s 0.420677 0.543351 -0.144479 -0.950571 -0.356390 -0.061240 34O 1pz -0.006235 -0.005309 0.001443 -0.012332 -0.010766 -0.003799 34O 1px -0.018013 -0.062814 0.011435 -0.011303 0.000476 -0.015369 34O 1py 0.019750 0.028333 0.003175 0.024834 0.003079 0.015486 34O 2pz 0.014715 -0.011352 -0.003118 0.024516 0.019245 0.024728 34O 2px 0.221816 0.529112 -0.106772 0.044649 -0.012080 -0.012800 34O 2py -0.093293 -0.133835 0.014618 -0.052782 -0.003012 -0.044291 34O 3pz -0.040489 -0.105021 0.047999 0.195289 0.069209 0.055300 34O 3px 0.108738 0.526579 0.018747 -0.056827 -0.051614 0.106457 34O 3py 0.047951 0.005194 -0.013518 -0.249884 -0.078898 -0.047839 34O 1dz2 0.005268 0.016986 -0.000501 0.012885 -0.029154 -0.011948 34O 1dxz 0.005836 -0.005228 -0.008832 -0.013894 -0.027158 -0.023066 34O 1dyz -0.024850 0.032672 0.006509 0.015988 0.022294 -0.020824 34O 1dx2y2 -0.023173 0.008450 -0.003532 0.018887 -0.024524 -0.006146 34O 1dxy -0.003928 0.017421 -0.006182 0.027674 -0.001444 0.008084 34O 2dz2 -0.037348 -0.062283 0.015915 -0.002371 -0.008908 0.004160 34O 2dxz -0.010796 -0.042887 -0.005272 -0.017131 -0.007468 -0.015521 34O 2dyz 0.000326 0.027163 0.004492 0.027051 0.011590 0.015578 34O 2dx2y2 0.062141 0.137309 -0.020638 0.039873 -0.001361 0.007853 34O 2dxy -0.019779 -0.001569 0.020851 0.020457 0.005880 0.025006 34O 1f0 0.250899 -0.288645 0.047705 -0.275700 0.053022 0.163197 34O 1f+1 0.050328 0.006207 -0.017913 -0.028614 -0.047463 -0.010020 34O 1f-1 0.141297 -0.085842 0.037277 -0.022090 -0.305711 0.063481 34O 1f+2 0.219281 -0.160809 0.022158 -0.225273 -0.023382 0.099674 34O 1f-2 -0.050838 0.135581 0.009071 0.073387 -0.013334 -0.024329 34O 1f+3 0.009482 0.020593 0.005974 -0.006843 0.060451 0.007914 34O 1f-3 -0.017841 0.032245 -0.005884 -0.038806 0.086439 -0.022737 35O 1s -0.001344 0.000135 -0.000200 0.000578 -0.000303 -0.000844 35O 2s -0.002336 -0.002665 -0.000708 0.001363 -0.001077 -0.003399 35O 3s -0.025568 0.101330 -0.000199 0.010813 0.015437 0.052857 35O 4s 0.201245 -0.584581 0.061175 -0.133392 -0.069206 -0.231824 35O 5s 0.423845 -0.652663 -0.713462 0.699076 0.349066 0.112350 35O 1pz -0.015582 0.022534 -0.014779 0.022036 -0.002621 -0.007440 35O 1px -0.010557 0.057220 0.005046 0.013600 0.000246 -0.016372 35O 1py -0.015261 0.036204 -0.007107 0.015979 0.009609 -0.009308 35O 2pz 0.069994 -0.081466 0.022976 -0.047655 0.010403 0.029870 35O 2px 0.195693 -0.484205 -0.029250 -0.080734 -0.009668 -0.022702 35O 2py 0.121163 -0.240786 0.015583 -0.059681 -0.014074 0.002274 35O 3pz -0.056261 0.078026 0.132517 -0.235931 -0.094039 -0.034755 35O 3px 0.079172 -0.531904 -0.231546 0.029891 0.045725 -0.065544 35O 3py -0.008555 -0.145298 -0.019153 -0.130431 -0.040745 -0.020182 35O 1dz2 0.019954 0.016148 -0.018337 0.015641 -0.025804 0.017640 35O 1dxz 0.002907 0.002187 0.006790 0.025723 -0.012618 -0.008537 35O 1dyz 0.020651 0.030346 -0.019071 0.017381 0.024486 0.018204 35O 1dx2y2 -0.012893 -0.002011 0.008938 -0.005243 -0.028519 0.015080 35O 1dxy -0.004865 0.016186 -0.006425 0.011414 0.003818 0.004084 35O 2dz2 -0.036933 0.089837 -0.009417 0.035866 0.000146 0.001307 35O 2dxz 0.013948 0.012841 0.001161 0.014087 0.000559 -0.009646 35O 2dyz 0.008532 0.030068 -0.016112 0.028454 0.016496 -0.011900 35O 2dx2y2 0.043971 -0.105920 -0.005952 -0.031006 -0.016524 0.003537 35O 2dxy 0.050103 -0.079291 0.000933 -0.015950 -0.000181 -0.011740 35O 1f0 -0.008976 0.063825 0.031740 -0.074367 0.278019 0.014706 35O 1f+1 0.150593 0.161411 -0.060975 0.113464 0.059491 0.090397 35O 1f-1 -0.309206 -0.327171 0.156960 -0.255253 -0.124845 -0.147719 35O 1f+2 -0.006701 -0.056447 0.042179 -0.038393 0.119227 -0.013396 35O 1f-2 0.041163 0.075273 -0.019490 0.013007 0.150889 0.023811 35O 1f+3 -0.061464 -0.114063 0.015996 -0.062999 0.009644 -0.052683 35O 1f-3 0.061867 -0.002099 -0.038509 0.025666 -0.005065 0.002625 612 613 614 615 616 617 5.32392 5.35091 5.35528 5.41926 5.41980 5.45797 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000939 -0.000269 -0.000247 -0.002746 -0.002476 -0.000138 0Cu 2s -0.001078 -0.000382 -0.000190 -0.003885 -0.003399 -0.000208 0Cu 3s -0.014755 -0.004350 -0.003722 -0.044309 -0.039765 -0.002265 0Cu 4s 0.022836 0.007897 0.005592 0.079277 0.070092 0.003819 0Cu 5s -0.032405 -0.031243 -0.023334 -0.191660 -0.158030 -0.005031 0Cu 6s 0.008420 0.006155 0.018521 0.009126 0.004600 -0.006814 0Cu 1pz 0.000033 -0.010211 0.001699 -0.001015 -0.000822 -0.002052 0Cu 1px -0.000870 -0.001670 0.004253 0.003315 0.003255 -0.001216 0Cu 1py -0.000741 -0.002613 -0.009901 0.002912 0.002516 -0.000449 0Cu 2pz -0.000144 0.044963 -0.007813 0.004349 0.003426 0.008377 0Cu 2px 0.003898 0.007380 -0.018812 -0.014176 -0.013734 0.005094 0Cu 2py 0.003046 0.011874 0.043618 -0.011823 -0.010696 0.001772 0Cu 3pz 0.000454 -0.113334 0.021830 -0.010435 -0.007590 -0.016815 0Cu 3px -0.010570 -0.018812 0.048053 0.034014 0.031604 -0.011453 0Cu 3py -0.006199 -0.032377 -0.110114 0.022998 0.024625 -0.003117 0Cu 1dz2 0.003592 0.006321 -0.001540 0.008000 -0.004791 0.036866 0Cu 1dxz 0.004737 -0.009139 0.001826 0.001680 -0.004833 0.029447 0Cu 1dyz -0.000120 -0.004898 0.007404 -0.003997 0.003800 -0.013208 0Cu 1dx2y2 -0.008906 -0.007436 -0.000979 0.011577 0.004564 0.029851 0Cu 1dxy -0.003167 -0.003765 -0.010427 -0.019146 -0.020911 0.008646 0Cu 2dz2 -0.008895 -0.014981 0.002742 -0.020191 0.010309 -0.091692 0Cu 2dxz -0.012101 0.022332 -0.004935 -0.005609 0.009169 -0.068612 0Cu 2dyz 0.000375 0.011866 -0.019790 0.011244 -0.006851 0.031088 0Cu 2dx2y2 0.022260 0.017749 0.002733 -0.027132 -0.008426 -0.072080 0Cu 2dxy 0.007912 0.009431 0.025449 0.041374 0.046120 -0.020691 0Cu 3dz2 0.017560 0.025115 0.002617 0.034626 -0.006790 0.149055 0Cu 3dxz 0.025929 -0.041329 0.014117 0.019057 0.004838 0.090483 0Cu 3dyz -0.001012 -0.028368 0.046970 -0.020744 0.002292 -0.036550 0Cu 3dx2y2 -0.044059 -0.031920 -0.006276 0.031230 -0.008841 0.107213 0Cu 3dxy -0.016300 -0.022871 -0.050144 -0.049316 -0.055063 0.032678 0Cu 4pz -0.000745 0.404340 -0.078605 0.041967 0.025186 0.094681 0Cu 4px 0.038959 0.075963 -0.161503 -0.132202 -0.116072 0.057155 0Cu 4py 0.017068 0.123836 0.410941 -0.103909 -0.128495 0.012029 0Cu 4dz2 0.015517 0.094411 -0.032759 -0.088847 -0.051007 -0.103701 0Cu 4dxz 0.024726 -0.059650 0.022526 -0.054385 -0.002540 0.123094 0Cu 4dyz 0.002127 0.176535 -0.095150 -0.050608 -0.034065 -0.198867 0Cu 4dx2y2 -0.043634 0.004529 0.014322 0.053372 -0.037835 0.030749 0Cu 4dxy -0.006175 0.091648 -0.018703 0.001280 -0.031545 -0.053847 0Cu 1f0 -0.003131 -0.003328 -0.003942 0.017439 0.016416 -0.015123 0Cu 1f+1 0.001064 -0.022179 0.005374 -0.009470 -0.006326 0.000350 0Cu 1f-1 0.001100 -0.017119 -0.011816 0.003208 0.007957 -0.006680 0Cu 1f+2 0.004017 0.022557 -0.012784 -0.023553 -0.020411 0.015441 0Cu 1f-2 0.002221 -0.006120 -0.022280 0.003874 0.009265 0.006547 0Cu 1f+3 0.003795 -0.006872 0.018413 -0.031444 -0.029343 -0.011217 0Cu 1f-3 0.003748 -0.010606 -0.023312 0.001976 0.010209 -0.006082 1Cu 1s 0.000961 -0.000231 -0.000233 0.002750 -0.002469 0.000157 1Cu 2s 0.001129 -0.000336 -0.000167 0.003892 -0.003392 0.000229 1Cu 3s 0.015140 -0.003745 -0.003488 0.044367 -0.039658 0.002557 1Cu 4s -0.023708 0.006926 0.005177 -0.079398 0.069933 -0.004317 1Cu 5s 0.036212 -0.030999 -0.022077 0.191569 -0.158073 0.003904 1Cu 6s -0.007942 0.006105 0.019019 -0.009869 0.005635 0.008637 1Cu 1pz -0.000030 0.010197 -0.001725 -0.001026 0.000844 -0.002317 1Cu 1px -0.000862 0.001633 -0.004233 0.003288 -0.003238 -0.001169 1Cu 1py -0.000687 0.002654 0.009830 0.002933 -0.002529 -0.000442 1Cu 2pz 0.000125 -0.044909 0.007898 0.004392 -0.003520 0.009505 1Cu 2px 0.003868 -0.007225 0.018717 -0.014059 0.013665 0.004875 1Cu 2py 0.002799 -0.012034 -0.043317 -0.011908 0.010752 0.001741 1Cu 3pz -0.000172 0.113245 -0.021853 -0.010485 0.007800 -0.019396 1Cu 3px -0.010537 0.018457 -0.047781 0.033749 -0.031473 -0.010820 1Cu 3py -0.005494 0.032584 0.109445 0.023173 -0.024747 -0.003051 1Cu 1dz2 -0.003446 0.006197 -0.001769 -0.007670 -0.005265 -0.036140 1Cu 1dxz -0.004735 -0.009347 0.001757 -0.001825 -0.004919 -0.030601 1Cu 1dyz 0.000073 -0.004863 0.007288 0.004630 0.003238 0.012355 1Cu 1dx2y2 0.009425 -0.007002 -0.001076 -0.011693 0.004585 -0.029896 1Cu 1dxy 0.003278 -0.003939 -0.010279 0.019362 -0.021125 -0.008695 1Cu 2dz2 0.008502 -0.014657 0.003247 0.019335 0.011477 0.090164 1Cu 2dxz 0.012031 0.022832 -0.004825 0.005957 0.009383 0.071178 1Cu 2dyz -0.000357 0.011780 -0.019602 -0.012906 -0.005488 -0.029224 1Cu 2dx2y2 -0.023325 0.016672 0.002961 0.027367 -0.008463 0.072017 1Cu 2dxy -0.008127 0.009794 0.025094 -0.041955 0.046641 0.020739 1Cu 3dz2 -0.016591 0.024322 0.001931 -0.032848 -0.008819 -0.148230 1Cu 3dxz -0.025434 -0.042195 0.014314 -0.019747 0.004634 -0.093379 1Cu 3dyz 0.001509 -0.028278 0.047142 0.023968 0.000165 0.033584 1Cu 3dx2y2 0.044903 -0.029888 -0.006491 -0.031588 -0.008639 -0.106014 1Cu 3dxy 0.016334 -0.023087 -0.049623 0.050557 -0.055901 -0.032585 1Cu 4pz 0.000755 -0.403590 0.077590 0.041808 -0.026174 0.106878 1Cu 4px 0.039216 -0.075179 0.160592 -0.131524 0.115413 0.055828 1Cu 4py 0.013845 -0.122235 -0.409086 -0.104482 0.129135 0.011873 1Cu 4dz2 -0.016382 0.094514 -0.032437 0.089793 -0.052653 0.118933 1Cu 4dxz -0.025119 -0.058942 0.021331 0.054654 -0.001996 -0.140601 1Cu 4dyz -0.002619 0.176832 -0.093006 0.053978 -0.038784 0.217827 1Cu 4dx2y2 0.043006 0.002649 0.015717 -0.053131 -0.038401 -0.032284 1Cu 4dxy 0.005280 0.089748 -0.017705 0.001131 -0.034667 0.059146 1Cu 1f0 -0.002866 0.003131 0.003792 0.017468 -0.016550 -0.015224 1Cu 1f+1 0.000884 0.022220 -0.005252 -0.009335 0.006183 -0.001541 1Cu 1f-1 0.001176 0.017165 0.011945 0.003287 -0.007866 -0.007623 1Cu 1f+2 0.003977 -0.022511 0.012427 -0.023682 0.020618 0.016210 1Cu 1f-2 0.002403 0.005994 0.022128 0.003838 -0.009326 0.007123 1Cu 1f+3 0.003618 0.007103 -0.018165 -0.031400 0.029435 -0.012911 1Cu 1f-3 0.003906 0.010513 0.023290 0.001890 -0.009970 -0.006798 2C 1s 0.000092 -0.000007 -0.000296 -0.000105 0.000040 0.000053 2C 2s -0.000023 -0.000104 -0.000160 -0.000279 0.000277 0.000090 2C 3s 0.013357 0.001911 -0.029157 0.015523 -0.021749 -0.005865 2C 4s -0.063892 -0.004592 0.172413 -0.061896 0.125250 0.025130 2C 5s -0.016799 -0.225473 0.036967 0.157408 -0.127978 -0.435507 2C 1pz 0.002648 0.001616 -0.000357 0.004329 -0.002301 0.000062 2C 1px -0.000712 -0.003218 -0.001702 0.001057 0.000078 0.000910 2C 1py 0.000862 -0.000439 -0.001848 0.000874 -0.001144 0.002386 2C 2pz -0.011296 -0.005952 0.120455 -0.037852 0.064088 0.029394 2C 2px -0.049529 0.030434 -0.056355 -0.028149 0.014365 -0.031121 2C 2py -0.036478 0.012251 0.034023 -0.014752 0.047768 -0.029233 2C 3pz -0.034881 -0.058581 -0.018543 0.034098 -0.014390 -0.119090 2C 3px 0.062812 0.016157 0.091358 0.017401 -0.018943 0.025376 2C 3py 0.016466 -0.037696 0.035907 0.015318 -0.021406 -0.033897 2C 1dz2 0.001488 0.003329 0.008156 -0.000351 -0.003172 0.000186 2C 1dxz -0.005041 -0.005681 -0.005907 -0.002433 0.005438 -0.002015 2C 1dyz -0.003750 -0.000895 0.005446 0.000989 0.002519 -0.004203 2C 1dx2y2 -0.003633 -0.000516 -0.008401 -0.001332 -0.001527 -0.003677 2C 1dxy 0.005313 -0.005687 0.008390 0.001243 0.003664 0.005320 2C 2dz2 -0.044083 -0.001957 -0.030884 -0.013954 0.014741 -0.025920 2C 2dxz 0.043226 0.005584 0.066310 0.009134 0.005501 0.017700 2C 2dyz -0.008011 0.007055 0.028230 -0.017869 0.017698 0.015633 2C 2dx2y2 -0.000471 0.007898 -0.015965 -0.004800 -0.010019 0.010713 2C 2dxy 0.040700 -0.001290 0.065223 -0.002080 0.013450 0.028819 2C 1f0 -0.039428 0.006895 -0.051364 -0.007609 -0.004809 -0.026981 2C 1f+1 0.031906 -0.009245 0.045263 0.006154 -0.000239 0.021059 2C 1f-1 0.026742 -0.012954 0.047915 0.005497 -0.000720 0.022212 2C 1f+2 0.023513 -0.006132 0.023166 0.003141 -0.001249 0.016329 2C 1f-2 -0.040007 0.017470 -0.045806 -0.009061 0.011072 -0.029130 2C 1f+3 -0.049796 0.018748 -0.068005 -0.013083 0.006236 -0.039599 2C 1f-3 -0.013931 0.002589 -0.014710 -0.002374 0.001052 -0.006976 3C 1s 0.000055 -0.000147 -0.000142 -0.000064 -0.000396 -0.000056 3C 2s 0.000139 0.000193 -0.000214 0.000135 -0.000403 -0.000347 3C 3s -0.001871 -0.031638 -0.004255 -0.023881 -0.032345 0.006830 3C 4s -0.002105 0.160577 0.038249 0.131681 0.209142 -0.025667 3C 5s 0.045553 0.189062 -0.175569 -0.273144 -0.148270 -0.168682 3C 1pz 0.000265 -0.001282 -0.000501 -0.000777 -0.000864 0.001241 3C 1px -0.002175 -0.004403 0.002753 0.000494 -0.001738 0.000991 3C 1py 0.001200 0.004693 0.000832 0.002586 0.003296 -0.001449 3C 2pz 0.024304 0.089787 0.029949 0.032487 0.064558 -0.040954 3C 2px -0.040500 -0.035148 -0.009867 0.023850 0.048791 0.018595 3C 2py 0.006437 -0.074681 -0.027733 -0.076002 -0.126916 0.009680 3C 3pz -0.028130 -0.011054 -0.025819 -0.017966 -0.015078 0.010584 3C 3px 0.071215 0.115596 -0.040585 -0.043316 -0.012304 -0.061193 3C 3py -0.006288 -0.041733 0.033100 0.050314 0.032002 0.044051 3C 1dz2 -0.004747 -0.007934 -0.003718 0.003733 0.000768 0.005047 3C 1dxz 0.005756 0.009816 0.004309 -0.000588 -0.002516 -0.005791 3C 1dyz 0.002295 -0.002036 0.004180 -0.002503 -0.007375 -0.000109 3C 1dx2y2 -0.000950 -0.004606 0.001090 -0.001192 -0.009645 0.001204 3C 1dxy 0.006065 0.005260 -0.006739 -0.002170 0.000747 -0.002738 3C 2dz2 -0.033866 -0.054558 -0.012915 0.001835 -0.006505 0.017432 3C 2dxz 0.027246 0.054432 0.005724 -0.005888 0.003278 -0.015585 3C 2dyz 0.037377 0.031108 -0.003259 -0.040588 -0.037565 -0.026517 3C 2dx2y2 0.023215 0.014155 -0.012788 -0.018233 -0.034511 0.001443 3C 2dxy -0.052047 -0.084114 -0.001684 0.006598 -0.014164 0.039084 3C 1f0 0.041062 0.051529 0.011105 -0.010334 -0.010764 -0.027182 3C 1f+1 -0.038051 -0.050705 -0.014351 0.010747 0.001988 0.027284 3C 1f-1 -0.027490 -0.033812 -0.008316 0.004145 0.003885 0.019027 3C 1f+2 -0.025199 -0.036758 -0.012351 -0.000952 -0.007339 0.022565 3C 1f-2 0.035251 0.040349 0.015887 -0.008974 -0.001625 -0.025261 3C 1f+3 0.051538 0.076329 0.014374 -0.012021 -0.008420 -0.036090 3C 1f-3 0.009415 0.013289 -0.000841 -0.003219 -0.008910 -0.005170 4C 1s 0.000045 -0.000213 0.000358 -0.000649 -0.000523 0.000488 4C 2s 0.000366 -0.000694 0.000469 -0.000446 -0.001411 0.000687 4C 3s -0.017349 0.028457 0.031815 -0.051197 0.031864 0.022941 4C 4s 0.071841 -0.129746 -0.163340 0.279007 -0.116493 -0.110069 4C 5s 0.020822 -0.178465 0.137998 -0.006395 0.125539 0.126296 4C 1pz -0.000201 -0.000965 -0.010367 0.001983 -0.006735 -0.004323 4C 1px -0.001267 0.005108 0.000693 0.005616 0.001106 -0.005556 4C 1py 0.000538 0.001965 -0.003812 0.002068 -0.000673 -0.001868 4C 2pz -0.025126 0.012069 0.106989 0.041601 0.022205 -0.033183 4C 2px 0.013119 -0.102697 -0.036188 -0.083770 0.185610 0.090405 4C 2py -0.016850 -0.032939 0.034802 -0.005416 0.076567 0.008912 4C 3pz -0.001338 -0.267748 0.156250 0.133970 -0.036695 -0.336651 4C 3px -0.047937 -0.104847 -0.004532 0.080354 -0.000827 -0.019172 4C 3py -0.023477 -0.198714 0.083707 0.118562 -0.013081 -0.224224 4C 1dz2 0.024755 -0.006724 0.030747 0.004570 -0.001530 0.019031 4C 1dxz -0.032499 0.016557 -0.038835 -0.016572 0.015587 -0.011063 4C 1dyz -0.025605 0.017146 -0.039554 -0.010908 0.007503 -0.007240 4C 1dx2y2 -0.040163 0.011468 -0.058820 0.004297 -0.004436 -0.039166 4C 1dxy 0.056719 -0.020067 0.076079 0.018137 0.005372 0.031869 4C 2dz2 -0.013078 0.019188 -0.031552 0.004507 -0.067851 -0.010771 4C 2dxz 0.032285 -0.022301 -0.011769 -0.048849 0.050698 0.033618 4C 2dyz 0.012864 -0.018310 -0.035091 0.034237 -0.032192 -0.032997 4C 2dx2y2 -0.001198 -0.021819 0.008760 0.023281 0.014824 -0.041443 4C 2dxy 0.032444 -0.039100 -0.003026 0.006681 0.039655 0.040773 4C 1f0 -0.059372 0.025826 -0.071668 -0.020372 0.017871 -0.040498 4C 1f+1 0.049681 -0.018007 0.077687 0.010860 -0.013467 0.039634 4C 1f-1 0.035836 -0.011314 0.069129 0.013392 -0.004105 0.021333 4C 1f+2 0.030663 -0.009570 0.038537 0.024501 -0.014773 0.007492 4C 1f-2 -0.038595 0.004670 -0.049789 -0.011786 0.001340 -0.026765 4C 1f+3 -0.080180 0.027014 -0.096821 0.002504 -0.000976 -0.054828 4C 1f-3 -0.028741 0.014990 -0.028037 -0.005285 -0.015454 -0.020419 5C 1s -0.000006 0.000112 -0.000020 0.000640 -0.000823 0.000171 5C 2s -0.000114 -0.000151 -0.000314 0.000559 -0.002121 0.000344 5C 3s -0.003315 0.009216 0.017544 0.027239 0.079872 0.003944 5C 4s 0.020620 -0.017722 -0.079999 -0.154808 -0.341811 -0.017094 5C 5s -0.015549 0.193668 -0.072679 0.100439 -0.017630 0.059955 5C 1pz -0.000274 -0.007142 -0.001117 -0.008432 -0.003481 -0.003877 5C 1px 0.002233 0.009091 -0.004881 0.005252 -0.011555 0.001690 5C 1py -0.002795 0.004866 0.001644 0.010275 0.004416 0.001432 5C 2pz -0.009818 0.085763 -0.023429 0.098441 0.098122 0.022676 5C 2px 0.041272 -0.030784 0.141691 -0.156624 -0.070977 -0.125210 5C 2py 0.020389 -0.099321 0.002396 -0.106206 -0.115356 -0.009602 5C 3pz 0.041057 0.192776 -0.119104 -0.122149 -0.076567 -0.074524 5C 3px -0.039714 0.039500 -0.029743 -0.034911 -0.031870 -0.093425 5C 3py -0.038521 -0.282383 0.201177 0.197543 0.126673 0.151162 5C 1dz2 -0.036770 -0.050378 -0.012884 0.013678 0.005065 0.020327 5C 1dxz 0.057766 0.081599 0.020766 -0.010464 -0.000817 -0.033229 5C 1dyz 0.000953 0.006401 -0.003797 -0.003144 -0.008554 -0.001879 5C 1dx2y2 0.006461 0.009339 -0.002611 -0.016356 -0.012795 -0.014529 5C 1dxy 0.048956 0.067645 0.014075 -0.015528 0.001625 -0.030116 5C 2dz2 -0.029187 -0.021533 -0.013237 0.049090 0.037705 0.046583 5C 2dxz 0.026185 -0.014890 0.027640 -0.041371 -0.043977 -0.050220 5C 2dyz 0.022277 0.028790 0.048990 0.001553 0.044568 -0.023055 5C 2dx2y2 0.028396 0.047164 0.033579 -0.024365 -0.010230 -0.046864 5C 2dxy -0.047089 -0.003266 -0.040101 0.097373 0.081980 0.024646 5C 1f0 0.069387 0.077944 0.026353 -0.026864 -0.022506 -0.040649 5C 1f+1 -0.059914 -0.072519 -0.020691 0.017235 0.020231 0.046444 5C 1f-1 -0.042984 -0.062233 -0.015134 0.006447 0.003332 0.034975 5C 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0.015662 31O 2dxz 0.019702 -0.020840 -0.010044 -0.008825 0.007124 -0.014625 31O 2dyz 0.004941 0.003956 -0.015424 -0.003139 0.010407 -0.005546 31O 2dx2y2 -0.004981 0.011207 0.001115 0.001381 0.005218 0.009920 31O 2dxy 0.012814 -0.021126 -0.003436 0.006672 -0.004664 -0.007945 31O 1f0 0.155246 -0.184323 -0.052131 -0.020202 0.005146 -0.091551 31O 1f+1 0.023740 -0.043355 -0.007596 -0.010890 0.007543 -0.037523 31O 1f-1 -0.243740 0.359535 0.085764 0.077759 -0.026421 0.218058 31O 1f+2 -0.081296 0.087215 0.022675 0.021599 -0.015203 0.040971 31O 1f-2 0.007874 0.016967 0.004263 0.005466 -0.008440 0.023794 31O 1f+3 0.067345 -0.068055 -0.026325 -0.005688 0.006713 -0.018865 31O 1f-3 0.158898 -0.205022 -0.062386 -0.034529 0.005860 -0.117155 32O 1s 0.000058 -0.000211 -0.000549 0.001576 -0.001774 -0.000062 32O 2s 0.000240 -0.000628 -0.001562 0.005157 -0.005849 -0.000287 32O 3s -0.003291 0.003996 0.009440 -0.051803 0.060514 0.004274 32O 4s 0.017842 -0.014628 -0.027713 0.125957 -0.152406 -0.011238 32O 5s -0.063200 0.087191 0.168178 -0.155694 0.196551 -0.010189 32O 1pz -0.000469 0.001203 -0.000372 -0.005753 0.006063 0.004802 32O 1px 0.003321 -0.002418 -0.003021 0.024674 -0.024704 -0.001979 32O 1py 0.001298 -0.002841 -0.006638 0.025822 -0.027718 -0.004607 32O 2pz -0.001029 0.002107 0.005782 0.009094 -0.010990 -0.025099 32O 2px -0.004935 -0.000500 -0.008271 -0.055112 0.057038 0.002763 32O 2py -0.004348 0.011445 0.026657 -0.073143 0.075970 0.011387 32O 3pz 0.003190 0.055647 -0.021208 0.054917 -0.064093 -0.076039 32O 3px -0.008921 0.017712 -0.017165 -0.131048 0.154090 -0.005354 32O 3py -0.014465 0.043482 0.093189 -0.055022 0.037326 -0.011269 32O 1dz2 0.007207 -0.023023 -0.007032 0.027298 -0.025449 -0.033253 32O 1dxz 0.006241 0.021737 -0.014135 -0.027997 0.029705 0.067119 32O 1dyz -0.001399 0.018937 -0.012663 -0.005175 0.004843 0.059557 32O 1dx2y2 -0.004697 0.005312 -0.015546 0.089470 -0.089114 0.017102 32O 1dxy 0.001715 0.013641 0.010745 -0.012250 0.010279 0.021324 32O 2dz2 0.002804 -0.001534 -0.002455 0.005287 -0.006922 -0.021696 32O 2dxz 0.002627 0.002188 0.000860 -0.014711 0.014496 0.028524 32O 2dyz -0.001026 0.008926 0.000355 -0.001553 0.000704 0.006233 32O 2dx2y2 -0.001078 -0.001908 -0.006243 0.041136 -0.041487 0.002886 32O 2dxy -0.000160 -0.000658 -0.009187 -0.012419 0.014516 0.004004 32O 1f0 0.000673 -0.046275 -0.027697 0.304007 -0.312279 -0.174245 32O 1f+1 -0.011133 0.040784 0.038759 -0.273974 0.282486 0.229438 32O 1f-1 0.008374 0.008105 0.020669 -0.266496 0.273641 0.035197 32O 1f+2 0.016463 -0.061328 0.015056 -0.063988 0.062810 -0.337364 32O 1f-2 0.012323 0.006801 -0.010128 -0.312781 0.321308 0.101731 32O 1f+3 0.035956 -0.004896 -0.091157 0.263797 -0.273426 0.132415 32O 1f-3 0.012557 -0.020110 -0.030360 -0.296213 0.304238 0.002578 33O 1s -0.000025 -0.000864 -0.000204 0.000165 0.000674 -0.000108 33O 2s -0.000199 -0.002431 -0.000515 0.000926 0.002558 -0.000764 33O 3s 0.003959 0.018589 0.001758 -0.020002 -0.032868 0.015932 33O 4s -0.021027 -0.002839 0.017343 0.058291 0.083956 -0.045543 33O 5s -0.018165 -0.167589 -0.152359 0.278650 0.158991 -0.184469 33O 1pz 0.000448 -0.008874 -0.013812 -0.001185 -0.001307 0.012815 33O 1px -0.000351 -0.007412 -0.008824 0.000991 0.002789 0.001979 33O 1py -0.001103 -0.017175 0.011184 -0.005273 -0.001484 -0.010656 33O 2pz 0.010927 0.020644 0.005051 0.055363 0.036890 -0.047447 33O 2px 0.020721 0.030484 0.004880 -0.045129 -0.045700 0.040523 33O 2py -0.022721 0.031753 0.007810 0.013112 0.009391 -0.002821 33O 3pz -0.006250 0.089056 0.063029 -0.055641 -0.031329 -0.021631 33O 3px -0.013653 -0.039053 0.053110 -0.050388 -0.016101 0.031304 33O 3py 0.041243 0.044235 0.009390 -0.044034 -0.047068 0.105582 33O 1dz2 -0.044919 -0.016760 0.036114 0.007184 -0.000838 -0.000262 33O 1dxz -0.004468 -0.004732 -0.003902 -0.003353 -0.015110 0.018625 33O 1dyz 0.031056 -0.006608 -0.035153 0.007824 0.006569 -0.004866 33O 1dx2y2 -0.007083 0.002329 -0.000556 0.007440 -0.006114 0.021960 33O 1dxy -0.026510 -0.017373 0.030201 -0.008108 -0.006470 -0.015974 33O 2dz2 0.008202 0.000730 -0.022706 0.017135 0.010003 0.004507 33O 2dxz -0.003456 -0.003526 0.001304 -0.024805 -0.020580 0.016477 33O 2dyz -0.013461 -0.013049 0.013456 0.005184 0.008011 -0.017961 33O 2dx2y2 -0.007745 -0.000327 0.010618 0.007979 0.006028 -0.011132 33O 2dxy 0.019162 0.003519 -0.029014 0.001291 -0.003467 0.015936 33O 1f0 -0.284985 -0.107974 0.402660 -0.066182 -0.022723 -0.246399 33O 1f+1 -0.016550 -0.006709 0.044407 -0.002651 -0.004777 -0.035318 33O 1f-1 0.027163 0.005918 -0.027732 0.024272 0.014801 -0.004096 33O 1f+2 -0.070850 -0.035770 0.142560 -0.032581 -0.006517 -0.091049 33O 1f-2 -0.087940 -0.033415 0.128944 -0.028453 -0.005937 -0.067852 33O 1f+3 -0.149094 -0.044446 0.156748 -0.012790 -0.024785 -0.078234 33O 1f-3 0.079612 0.028989 -0.108338 0.029655 -0.003899 0.061786 34O 1s 0.000281 -0.000173 -0.001037 0.000000 0.000344 -0.000416 34O 2s 0.001109 -0.000698 -0.003174 -0.000388 0.001437 -0.001706 34O 3s -0.015462 0.008232 0.030026 0.013893 -0.023905 0.024455 34O 4s 0.055139 -0.037644 -0.043374 -0.054116 0.075103 -0.075094 34O 5s 0.030266 0.036299 -0.225749 -0.247433 0.163884 -0.116291 34O 1pz 0.002082 -0.012127 -0.016915 0.000542 -0.001787 -0.020608 34O 1px -0.002039 -0.000498 0.003400 0.005504 -0.002777 0.001792 34O 1py -0.000410 -0.013800 0.010825 -0.008736 0.006257 -0.015756 34O 2pz 0.020043 -0.009452 0.031775 -0.011202 0.004450 0.034353 34O 2px 0.033349 -0.008651 -0.042503 -0.080834 0.064649 -0.050637 34O 2py 0.020112 0.005083 -0.026780 0.033035 -0.033011 0.033989 34O 3pz -0.046282 0.037571 0.051517 0.070025 -0.024906 0.057071 34O 3px -0.007126 -0.055222 0.041281 -0.027031 0.027884 -0.059669 34O 3py -0.017750 0.043977 -0.066528 -0.078803 0.063929 -0.015666 34O 1dz2 -0.017715 0.007844 0.001741 -0.002114 -0.012297 -0.021816 34O 1dxz -0.039781 0.044942 0.009151 0.000527 0.002089 0.021013 34O 1dyz 0.019336 -0.019787 0.015144 0.001438 0.007472 0.006941 34O 1dx2y2 -0.026239 0.018774 0.010953 -0.005681 -0.000422 -0.004145 34O 1dxy -0.025323 0.027317 0.010345 0.012295 -0.007976 0.024274 34O 2dz2 -0.010306 0.005038 0.006360 0.013988 -0.014506 0.011149 34O 2dxz 0.022785 -0.032248 -0.009622 -0.008643 0.004608 -0.008808 34O 2dyz -0.003427 0.002329 0.010368 0.002321 -0.000788 0.002954 34O 2dx2y2 0.011509 -0.014399 -0.006287 -0.024513 0.018041 -0.018216 34O 2dxy 0.009993 -0.020176 0.000617 0.007355 -0.014650 0.001041 34O 1f0 0.026865 -0.043236 -0.004066 0.006616 -0.012515 -0.017854 34O 1f+1 -0.223703 0.278099 0.071455 0.045820 -0.024658 0.136648 34O 1f-1 0.115491 -0.209184 -0.069182 -0.041643 -0.001753 -0.153276 34O 1f+2 -0.045052 0.054228 0.015622 0.026235 -0.008511 0.037823 34O 1f-2 0.145888 -0.201458 -0.053102 -0.025558 0.017630 -0.113265 34O 1f+3 0.179686 -0.224328 -0.058804 -0.045415 0.021827 -0.122875 34O 1f-3 -0.086867 0.122143 0.033079 0.021696 0.001301 0.065494 35O 1s -0.000135 0.000988 0.000310 -0.000101 -0.000111 0.000460 35O 2s -0.000328 0.003001 0.001058 -0.000346 -0.000816 0.001472 35O 3s -0.001578 -0.028623 -0.012638 0.003664 0.021252 -0.015964 35O 4s 0.028681 0.029139 0.020991 -0.020959 -0.107388 0.063152 35O 5s 0.004430 0.372460 0.048058 0.100730 -0.062091 -0.207549 35O 1pz 0.000634 0.010234 0.009178 -0.008922 0.004657 -0.007308 35O 1px 0.002106 -0.004500 0.000680 -0.008588 0.006671 0.000223 35O 1py 0.001823 0.012307 -0.014234 0.002140 0.003682 0.023877 35O 2pz -0.021629 -0.026090 0.007555 0.019311 -0.026150 -0.001132 35O 2px 0.001191 0.038857 0.029418 0.027203 -0.073698 -0.018151 35O 2py 0.029943 -0.002668 0.003899 0.001860 -0.032331 -0.043876 35O 3pz 0.021398 -0.098220 -0.047281 -0.017778 0.022336 0.084524 35O 3px 0.017399 0.094154 -0.057739 0.050719 -0.028061 0.107059 35O 3py -0.031292 -0.038313 0.007659 0.031316 -0.030990 0.043589 35O 1dz2 0.023715 0.012291 -0.015898 -0.002914 0.005690 -0.017715 35O 1dxz 0.030384 0.007122 -0.029515 0.001240 0.002765 0.004843 35O 1dyz -0.007107 0.019966 0.004080 0.006121 0.006355 0.014922 35O 1dx2y2 0.040103 0.007893 -0.044706 0.013146 -0.008445 0.009149 35O 1dxy -0.024286 -0.005853 0.030858 -0.005423 0.001819 -0.031595 35O 2dz2 -0.000044 -0.000634 -0.002091 -0.004932 0.010372 0.002081 35O 2dxz -0.013371 -0.004260 0.023770 -0.006361 -0.011053 -0.010460 35O 2dyz -0.004871 0.010927 0.008763 -0.004263 -0.001474 -0.001724 35O 2dx2y2 -0.016222 -0.002465 0.031723 0.006062 -0.015386 -0.014725 35O 2dxy 0.021902 0.016782 -0.020092 0.004584 -0.011092 0.006677 35O 1f0 0.074978 0.042641 -0.139124 0.032689 0.009853 0.116600 35O 1f+1 0.195006 0.077732 -0.267682 0.047000 0.029133 0.133434 35O 1f-1 0.093774 0.024830 -0.098972 0.025701 0.012833 0.059003 35O 1f+2 0.163482 0.066915 -0.239853 0.053141 0.005868 0.153168 35O 1f-2 -0.070004 -0.004573 0.067113 -0.003112 0.008722 -0.016044 35O 1f+3 -0.096235 -0.032881 0.138705 -0.016760 -0.004375 -0.083768 35O 1f-3 -0.140095 -0.048481 0.179701 -0.033458 -0.015626 -0.091411 618 619 620 621 622 623 5.46228 5.46253 5.48510 5.48564 5.52534 5.53258 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.001071 -0.000458 0.000535 -0.000293 -0.000383 -0.000357 0Cu 2s -0.001428 -0.000652 0.000777 -0.000450 -0.000626 -0.000524 0Cu 3s -0.017150 -0.007401 0.008677 -0.004804 -0.006342 -0.005792 0Cu 4s 0.029124 0.012810 -0.015335 0.008141 0.011217 0.010297 0Cu 5s -0.045241 -0.039930 0.062805 -0.013646 -0.023238 -0.021568 0Cu 6s -0.014946 0.009528 -0.004514 0.005347 -0.000382 -0.002303 0Cu 1pz -0.004003 0.001788 0.001441 0.000741 -0.000082 0.012936 0Cu 1px -0.000556 -0.000001 0.000843 -0.000063 0.000169 0.003015 0Cu 1py 0.000608 -0.000144 -0.000320 -0.000335 -0.003936 0.006300 0Cu 2pz 0.016818 -0.007950 -0.006017 -0.003538 0.000303 -0.050201 0Cu 2px 0.002198 0.000048 -0.003674 0.000123 -0.000449 -0.011754 0Cu 2py -0.002423 0.000666 0.001321 0.001409 0.015314 -0.024298 0Cu 3pz -0.037624 0.020843 0.013094 0.011461 -0.000340 0.074606 0Cu 3px -0.004173 -0.000428 0.009202 0.000788 -0.001096 0.018019 0Cu 3py 0.004347 -0.001876 -0.002758 -0.003300 -0.023091 0.034826 0Cu 1dz2 -0.034703 -0.007373 -0.000767 -0.003468 0.000948 0.001539 0Cu 1dxz 0.008600 -0.016334 0.003447 0.012709 0.000068 0.000670 0Cu 1dyz 0.028679 -0.005513 0.007262 0.005287 -0.000105 -0.004312 0Cu 1dx2y2 -0.016203 -0.013351 0.001803 -0.000618 0.001168 0.002166 0Cu 1dxy -0.004543 -0.006116 0.002299 -0.000362 0.000220 -0.001225 0Cu 2dz2 0.080515 0.020799 0.000041 0.006307 -0.002094 -0.004602 0Cu 2dxz -0.016159 0.036664 -0.006592 -0.027163 0.000379 0.000132 0Cu 2dyz -0.066869 0.014334 -0.018777 -0.011365 -0.000160 0.010586 0Cu 2dx2y2 0.042140 0.031377 -0.003735 0.002833 -0.003522 -0.005169 0Cu 2dxy 0.010902 0.015119 -0.006002 0.001286 -0.001652 0.004084 0Cu 3dz2 -0.097385 -0.049417 0.012550 0.005101 0.002533 0.007182 0Cu 3dxz 0.006098 -0.039685 0.001610 0.029501 -0.003648 -0.005344 0Cu 3dyz 0.104392 -0.039619 0.049611 0.027599 0.003133 -0.021157 0Cu 3dx2y2 -0.079373 -0.042473 0.004617 -0.011156 0.009185 0.007567 0Cu 3dxy -0.014334 -0.029469 0.015841 -0.000201 0.007343 -0.011715 0Cu 4pz 0.216061 -0.113294 -0.028169 -0.020620 -0.000724 0.107918 0Cu 4px 0.041471 -0.010351 -0.036586 0.005471 0.017100 0.015538 0Cu 4py -0.024464 0.005000 0.010583 0.017239 -0.029027 0.066331 0Cu 4dz2 -0.310031 0.144151 -0.051799 -0.137024 -0.005530 -0.005762 0Cu 4dxz 0.245612 -0.180219 0.015739 0.053017 -0.006965 0.015508 0Cu 4dyz -0.393694 0.175981 -0.235160 -0.515347 0.003249 0.061133 0Cu 4dx2y2 0.028728 -0.021001 -0.046037 -0.083928 0.003525 -0.000989 0Cu 4dxy -0.156429 0.066477 -0.095261 -0.199434 -0.007458 0.039843 0Cu 1f0 -0.002326 0.006307 -0.007411 -0.022636 0.020649 -0.007229 0Cu 1f+1 -0.025708 0.016854 -0.020313 -0.030395 0.003252 -0.045117 0Cu 1f-1 -0.022318 0.013316 -0.003382 -0.004039 0.027356 -0.148577 0Cu 1f+2 0.019672 -0.016092 0.007863 0.016246 0.007323 0.107660 0Cu 1f-2 0.024579 -0.009530 0.006323 0.016227 0.029625 -0.036997 0Cu 1f+3 -0.017911 0.016601 -0.007384 -0.010344 -0.016748 -0.032958 0Cu 1f-3 -0.005090 0.008101 -0.004371 -0.007114 0.012770 -0.020203 1Cu 1s 0.001046 0.000545 0.000300 0.000482 -0.000367 -0.000350 1Cu 2s 0.001420 0.000699 0.000422 0.000718 -0.000600 -0.000514 1Cu 3s 0.016797 0.008687 0.004834 0.007852 -0.006073 -0.005683 1Cu 4s -0.028663 -0.014608 -0.008749 -0.013557 0.010712 0.010109 1Cu 5s 0.056570 0.008458 0.047531 0.037561 -0.022190 -0.021184 1Cu 6s 0.004804 0.018549 -0.000707 -0.006076 -0.000508 -0.002168 1Cu 1pz -0.001632 -0.003981 -0.001612 -0.000124 0.000099 -0.012972 1Cu 1px -0.000376 -0.000270 -0.000664 -0.000460 -0.000165 -0.003038 1Cu 1py 0.000341 0.000529 0.000450 -0.000110 0.003944 -0.006295 1Cu 2pz 0.006556 0.017051 0.006963 0.000136 -0.000372 0.050357 1Cu 2px 0.001500 0.001006 0.002973 0.001866 0.000432 0.011849 1Cu 2py -0.001291 -0.002169 -0.001864 0.000477 -0.015353 0.024291 1Cu 3pz -0.012565 -0.040427 -0.017104 0.002950 0.000451 -0.074946 1Cu 3px -0.002976 -0.001535 -0.007974 -0.003681 0.001133 -0.018211 1Cu 3py 0.001818 0.004324 0.004027 -0.001316 0.023196 -0.034934 1Cu 1dz2 0.028938 0.021440 -0.002133 0.002665 0.000904 0.001703 1Cu 1dxz 0.004680 -0.016201 0.009734 -0.009163 0.000101 0.000759 1Cu 1dyz -0.016206 -0.025042 0.008925 -0.000800 -0.000071 -0.004374 1Cu 1dx2y2 0.020035 0.004461 0.000956 0.001544 0.001112 0.002230 1Cu 1dxy 0.007173 -0.000423 0.001787 0.001545 0.000271 -0.001090 1Cu 2dz2 -0.069519 -0.047418 0.002548 -0.005583 -0.001988 -0.004978 1Cu 2dxz -0.012661 0.034097 -0.020208 0.019995 0.000310 -0.000154 1Cu 2dyz 0.036876 0.059505 -0.021924 0.000108 -0.000228 0.010722 1Cu 2dx2y2 -0.049919 -0.013503 -0.001136 -0.004574 -0.003362 -0.005309 1Cu 2dxy -0.017506 0.001310 -0.004453 -0.004350 -0.001769 0.003664 1Cu 3dz2 0.099983 0.041972 0.014466 0.002460 0.002354 0.007677 1Cu 3dxz 0.021291 -0.028887 0.017667 -0.024631 -0.003503 -0.004640 1Cu 3dyz -0.046278 -0.104514 0.056635 0.001887 0.003033 -0.021300 1Cu 3dx2y2 0.083160 0.035302 -0.002744 0.012372 0.008785 0.007611 1Cu 3dxy 0.029564 -0.007622 0.012985 0.008933 0.007579 -0.010473 1Cu 4pz 0.077363 0.227283 0.035164 -0.002656 0.001000 -0.108196 1Cu 4px 0.021291 0.032163 0.026723 0.021290 -0.017149 -0.015333 1Cu 4py -0.012817 -0.020069 -0.018129 0.009636 0.029195 -0.064855 1Cu 4dz2 0.120070 0.313857 -0.108722 0.087845 -0.004620 -0.007410 1Cu 4dxz -0.051401 -0.292789 0.041828 -0.038571 -0.007716 0.017200 1Cu 4dyz 0.159259 0.387323 -0.459760 0.319619 0.004955 0.061244 1Cu 4dx2y2 -0.004542 -0.034143 -0.082286 0.049870 0.002784 0.000454 1Cu 4dxy 0.064349 0.149165 -0.183154 0.122839 -0.009450 0.038484 1Cu 1f0 0.002432 -0.005221 0.017889 -0.015489 -0.020527 0.008085 1Cu 1f+1 -0.006471 -0.030180 0.032787 -0.015778 -0.003433 0.045490 1Cu 1f-1 -0.007084 -0.024985 0.004839 -0.001772 -0.027121 0.148865 1Cu 1f+2 0.002802 0.023986 -0.015158 0.009595 -0.007425 -0.107280 1Cu 1f-2 0.010725 0.023292 -0.013226 0.010367 -0.029317 0.037160 1Cu 1f+3 -0.001686 -0.024180 0.011520 -0.005120 0.016450 0.032862 1Cu 1f-3 0.001422 -0.009107 0.007658 -0.004286 -0.012684 0.020157 2C 1s -0.000175 0.000396 -0.000161 -0.000085 0.000503 0.000322 2C 2s 0.000139 0.000032 0.000229 0.000148 0.001055 0.000141 2C 3s -0.032198 0.047230 -0.037036 -0.020478 0.003371 0.019027 2C 4s 0.148875 -0.235955 0.150046 0.102513 -0.056499 -0.087960 2C 5s -0.386795 -0.398419 0.333508 -0.030502 -0.010596 -0.080222 2C 1pz -0.002234 0.005276 -0.004906 -0.003500 -0.001742 -0.009065 2C 1px -0.000355 0.001536 -0.001662 0.000679 -0.006191 0.033438 2C 1py 0.001177 0.003949 -0.002759 -0.000799 0.000336 0.007441 2C 2pz 0.038904 -0.115684 0.052298 0.050300 -0.018631 0.077887 2C 2px 0.058641 0.000267 0.005999 0.028672 0.049007 -0.278524 2C 2py 0.027584 -0.066406 0.026276 0.030996 -0.047342 -0.063165 2C 3pz -0.046673 -0.105727 0.091929 0.004050 -0.021889 -0.025333 2C 3px -0.094267 -0.035431 0.030225 -0.027720 -0.015094 -0.003616 2C 3py -0.054386 -0.073350 0.063139 0.002065 0.037197 -0.019794 2C 1dz2 0.000136 -0.009358 0.004706 0.002506 0.025119 0.021356 2C 1dxz 0.002331 0.005942 -0.003929 0.001699 0.023462 -0.039911 2C 1dyz 0.004356 -0.011154 0.007035 0.002091 -0.026801 0.002614 2C 1dx2y2 0.001900 0.003295 -0.002007 0.000377 0.021310 -0.001348 2C 1dxy -0.006640 0.002856 -0.001562 -0.001478 0.003166 -0.033171 2C 2dz2 0.031187 -0.024180 0.009760 0.016234 0.023407 0.115995 2C 2dxz -0.039896 -0.005899 0.001380 -0.005659 0.060630 -0.202367 2C 2dyz 0.026526 -0.033202 0.015443 0.024506 -0.044339 0.008180 2C 2dx2y2 0.010805 0.013361 -0.002445 0.003683 0.020335 -0.008630 2C 2dxy -0.022766 -0.001418 0.000533 -0.011196 0.013589 -0.149350 2C 1f0 0.027990 -0.007909 0.007028 0.009156 0.032631 0.089536 2C 1f+1 -0.022318 -0.000799 -0.000390 -0.001412 0.031019 -0.096563 2C 1f-1 -0.008793 -0.018204 0.011953 0.006522 -0.002529 0.028688 2C 1f+2 -0.017790 0.010631 -0.007760 -0.002731 0.047014 -0.021368 2C 1f-2 0.021647 0.005244 -0.000166 -0.003515 0.029212 -0.122453 2C 1f+3 0.022285 0.008421 -0.003712 -0.002105 0.001266 -0.016780 2C 1f-3 0.014438 -0.005054 0.005550 0.003734 -0.029804 0.035916 3C 1s 0.000039 -0.000184 0.000020 -0.000092 0.000300 -0.000103 3C 2s -0.000147 0.000130 -0.000440 -0.000176 0.000696 0.000099 3C 3s 0.003210 -0.033953 0.035803 0.002699 0.005245 -0.016114 3C 4s -0.003879 0.160369 -0.152133 0.007655 -0.062375 0.076859 3C 5s -0.450574 0.161281 -0.263201 -0.134073 -0.058596 0.053958 3C 1pz 0.001202 -0.002562 0.002334 0.000644 0.000523 -0.001690 3C 1px -0.001694 -0.000073 0.001956 -0.000647 0.007471 0.004754 3C 1py -0.000378 0.004249 -0.004893 -0.000768 0.003550 0.003160 3C 2pz 0.018120 0.045579 -0.029016 0.014809 -0.049676 0.019361 3C 2px -0.031690 -0.002148 -0.008616 -0.016631 -0.081634 -0.035710 3C 2py 0.000825 -0.065478 0.059501 -0.021517 -0.003144 -0.045986 3C 3pz -0.088142 0.034717 -0.051767 -0.031503 0.037817 0.023101 3C 3px 0.032426 0.037865 -0.046067 0.026595 0.006076 0.013225 3C 3py 0.115799 -0.044029 0.070092 0.045400 0.039456 -0.012007 3C 1dz2 0.000154 -0.003793 0.001803 0.001276 -0.028375 -0.007110 3C 1dxz 0.001578 0.006879 -0.003610 -0.000177 -0.020903 -0.005763 3C 1dyz 0.003620 -0.001973 0.004509 -0.002152 0.024386 0.001988 3C 1dx2y2 -0.001853 0.002439 -0.001045 -0.001705 -0.031893 -0.011791 3C 1dxy 0.009722 -0.007410 0.004139 0.004108 0.009671 0.004754 3C 2dz2 -0.017388 -0.018960 0.008625 -0.007548 -0.019923 0.000335 3C 2dxz 0.010273 0.028901 -0.014956 0.010382 -0.038372 -0.016039 3C 2dyz 0.009534 -0.014877 0.015424 -0.006621 0.030459 -0.010500 3C 2dx2y2 0.020471 0.004703 -0.001508 0.005707 -0.065956 -0.036715 3C 2dxy -0.032327 -0.016446 0.015189 -0.006153 0.046581 0.022958 3C 1f0 0.023659 0.001614 0.000335 0.001851 -0.012704 -0.007450 3C 1f+1 -0.022241 0.000109 -0.002458 0.001088 -0.020924 0.000159 3C 1f-1 -0.017443 -0.000414 0.000211 -0.002949 0.050298 0.009006 3C 1f+2 -0.010522 -0.001591 0.002817 0.001021 -0.022003 -0.017118 3C 1f-2 0.021350 -0.007851 0.009804 -0.001043 0.046731 0.017275 3C 1f+3 0.020785 0.020249 -0.013690 0.000314 -0.007810 -0.007058 3C 1f-3 0.006917 0.006332 -0.003642 -0.000212 -0.045627 -0.022637 4C 1s 0.000314 -0.000594 0.001022 0.001295 -0.000025 -0.000210 4C 2s 0.000091 -0.000838 0.001572 0.001959 0.000279 -0.000381 4C 3s 0.043661 -0.040229 0.040404 -0.004776 -0.026126 -0.006546 4C 4s -0.168806 0.215430 -0.225300 -0.021886 0.107358 0.032631 4C 5s 0.294082 -0.228290 0.211095 0.134988 0.028767 -0.046425 4C 1pz -0.002150 0.002010 0.001489 -0.003439 -0.005969 0.027563 4C 1px -0.013239 0.011178 -0.009136 -0.013598 0.011820 -0.081768 4C 1py -0.003564 0.007387 -0.004331 -0.008766 0.012505 -0.015073 4C 2pz 0.022777 -0.136492 0.002012 0.021560 -0.071868 -0.063134 4C 2px 0.057708 0.126983 0.010188 0.128286 -0.067941 0.169948 4C 2py 0.037889 -0.025992 0.003710 0.071075 0.082089 0.014702 4C 3pz -0.217352 -0.509859 0.458122 -0.001203 0.070701 -0.192933 4C 3px 0.142609 -0.114126 0.061994 0.127576 -0.000181 0.186238 4C 3py -0.090621 -0.357544 0.307317 0.047078 -0.066743 -0.041204 4C 1dz2 -0.007887 -0.005514 -0.003036 0.001481 -0.058434 0.001158 4C 1dxz 0.012310 0.017068 -0.002400 -0.000806 -0.027548 0.005879 4C 1dyz 0.014247 0.024157 -0.018711 -0.001544 0.032094 0.003350 4C 1dx2y2 0.002577 0.006483 -0.002789 -0.004483 -0.041186 0.006075 4C 1dxy -0.031067 -0.004279 -0.005785 -0.008866 -0.003918 0.000985 4C 2dz2 -0.008370 -0.025775 0.016348 -0.031808 -0.000113 0.220483 4C 2dxz 0.004502 0.086413 0.007638 0.013148 0.061626 -0.359415 4C 2dyz -0.019721 0.021489 -0.000635 -0.027463 -0.000420 0.006622 4C 2dx2y2 -0.002756 -0.006872 -0.024759 0.004133 0.030788 -0.027671 4C 2dxy -0.047413 0.069910 -0.018604 0.027458 0.051953 -0.263781 4C 1f0 0.025769 0.005345 0.005531 -0.005960 -0.126247 -0.048861 4C 1f+1 -0.010699 -0.026778 0.022782 0.005001 -0.083087 0.081440 4C 1f-1 -0.016668 -0.024400 0.009772 -0.003289 -0.002702 -0.103238 4C 1f+2 -0.026998 -0.009247 -0.010871 -0.013635 -0.085099 -0.079481 4C 1f-2 0.020929 -0.013767 0.013543 0.008433 -0.059033 0.192132 4C 1f+3 0.047788 -0.011500 0.000220 -0.005303 0.019833 -0.048951 4C 1f-3 0.012876 -0.018761 0.009400 -0.004097 0.064581 -0.138223 5C 1s 0.000144 0.000549 -0.000806 0.000687 0.000153 -0.000009 5C 2s -0.000197 0.000881 -0.001224 0.001107 0.000588 -0.000097 5C 3s 0.012015 0.016667 -0.024257 -0.030478 -0.024703 0.012662 5C 4s -0.031102 -0.074086 0.132819 0.121237 0.089615 -0.060631 5C 5s -0.019195 0.302309 -0.300551 -0.019062 0.027817 0.065456 5C 1pz -0.007353 -0.008564 0.006768 -0.003259 0.016416 0.005257 5C 1px 0.003661 0.011276 -0.011986 0.000764 -0.016970 -0.013064 5C 1py 0.002850 0.006411 -0.005577 0.007182 -0.001965 -0.000487 5C 2pz 0.067081 0.030105 -0.053417 0.065408 0.086944 0.037868 5C 2px -0.188786 0.034571 0.107103 -0.106354 0.024398 0.043331 5C 2py -0.042251 -0.060350 0.060151 -0.081618 0.113708 0.001268 5C 3pz -0.215608 0.214009 -0.258193 -0.044374 -0.110051 0.035927 5C 3px -0.281795 0.029768 -0.105409 -0.210553 0.017150 0.062995 5C 3py 0.443565 -0.320859 0.435918 0.122656 -0.017569 -0.111799 5C 1dz2 -0.014915 -0.011240 -0.002136 -0.000146 0.065379 0.018568 5C 1dxz 0.024984 0.016804 -0.002026 0.001676 0.029856 0.007693 5C 1dyz -0.008581 0.013768 -0.014281 -0.004505 -0.035146 -0.006969 5C 1dx2y2 -0.019491 0.004035 -0.001501 -0.002586 0.045618 0.012742 5C 1dxy 0.015116 0.010066 -0.004859 -0.000533 0.006860 0.001898 5C 2dz2 0.014881 -0.002047 -0.012230 0.008096 -0.009246 0.015102 5C 2dxz 0.005113 -0.001743 0.011510 -0.043080 -0.054215 -0.039069 5C 2dyz 0.004670 0.026638 0.003679 -0.009864 -0.041216 -0.013124 5C 2dx2y2 -0.029715 0.035495 0.018099 -0.003485 -0.074181 -0.026347 5C 2dxy 0.069615 -0.029753 -0.026687 0.052944 0.071092 0.054688 5C 1f0 0.028097 0.005836 0.006281 -0.003910 0.037322 0.015647 5C 1f+1 -0.012631 -0.003487 -0.008795 -0.000706 0.039556 -0.001136 5C 1f-1 -0.012432 0.002647 -0.001048 0.005936 -0.146520 -0.030850 5C 1f+2 -0.008163 -0.021414 0.010451 0.003149 0.021901 0.006042 5C 1f-2 0.038176 -0.002744 -0.006838 0.007528 -0.105084 -0.051567 5C 1f+3 0.043378 -0.000837 -0.010765 -0.000469 -0.039592 -0.005301 5C 1f-3 0.018659 -0.017053 0.018313 0.003019 0.103548 0.033880 6C 1s -0.000500 0.000299 -0.000344 -0.001050 0.000131 -0.000044 6C 2s -0.000478 0.000784 -0.000483 -0.001642 0.000541 -0.000163 6C 3s -0.023571 0.004294 -0.037252 0.012338 -0.023933 0.012909 6C 4s 0.090741 -0.035231 0.180586 -0.026884 0.088145 -0.057915 6C 5s -0.202762 0.232004 -0.267389 -0.139317 0.027091 0.062313 6C 1pz -0.011135 0.000953 -0.004254 -0.006233 -0.016425 -0.005443 6C 1px 0.010420 -0.005302 0.010099 0.006804 0.017232 0.013064 6C 1py 0.006519 -0.002484 0.001109 0.009228 0.002110 0.000673 6C 2pz 0.064961 0.027322 0.011778 0.081887 -0.084462 -0.038167 6C 2px -0.105232 -0.153591 -0.038154 -0.142238 -0.027721 -0.043686 6C 2py -0.068876 0.009816 -0.009095 -0.100207 -0.111785 -0.001015 6C 3pz -0.004780 -0.295986 0.242454 0.097457 0.108824 -0.036918 6C 3px -0.182090 -0.211528 0.196985 -0.124131 -0.017600 -0.064329 6C 3py 0.093123 0.526044 -0.432839 -0.124037 0.018934 0.114406 6C 1dz2 0.017556 0.003904 -0.001812 -0.001340 0.064473 0.018796 6C 1dxz -0.029220 -0.007539 -0.000884 -0.002750 0.029328 0.007685 6C 1dyz -0.004005 0.015753 -0.014749 -0.003875 -0.034674 -0.007229 6C 1dx2y2 0.011345 0.015739 -0.002425 0.001243 0.044913 0.012749 6C 1dxy -0.016563 -0.005672 -0.004152 -0.001915 0.006809 0.001780 6C 2dz2 -0.010406 -0.009220 -0.006690 -0.013102 -0.009805 0.014539 6C 2dxz -0.004152 -0.006683 -0.013136 0.041335 -0.053754 -0.039760 6C 2dyz -0.024021 0.014683 -0.002357 0.008793 -0.040232 -0.013064 6C 2dx2y2 -0.002583 0.043022 0.013915 0.012191 -0.073233 -0.026123 6C 2dxy -0.025668 -0.070355 0.004142 -0.057217 0.070598 0.054995 6C 1f0 0.023574 0.017826 -0.003216 -0.006379 -0.037011 -0.015285 6C 1f+1 -0.010255 -0.009182 0.007867 0.004307 -0.038321 0.001060 6C 1f-1 -0.006453 -0.012860 -0.001917 0.005046 0.143775 0.031072 6C 1f+2 -0.020864 0.008170 -0.010566 -0.002853 -0.021592 -0.005989 6C 1f-2 0.023703 0.030190 0.002435 0.009394 0.104282 0.051976 6C 1f+3 0.029351 0.033697 0.009826 0.005529 0.039180 0.005292 6C 1f-3 0.000792 0.026505 -0.017415 -0.007180 -0.101807 -0.033763 7C 1s 0.000190 -0.000612 0.001551 -0.000612 0.000007 -0.000221 7C 2s 0.000540 -0.000596 0.002358 -0.000908 0.000338 -0.000441 7C 3s -0.005594 -0.060374 0.033876 0.023168 -0.025958 -0.006594 7C 4s -0.017663 0.276263 -0.213813 -0.087330 0.104123 0.031805 7C 5s -0.053328 -0.364925 0.247733 -0.005715 0.028943 -0.046398 7C 1pz -0.000406 -0.002758 0.000462 -0.003693 0.005910 -0.027420 7C 1px -0.001926 -0.016427 0.014463 -0.006849 -0.011541 0.081704 7C 1py 0.002356 -0.007780 0.008099 -0.005407 -0.012387 0.015504 7C 2pz -0.079057 0.117811 -0.012852 0.016045 0.073434 0.058463 7C 2px 0.135709 -0.065444 -0.065210 0.103125 0.066645 -0.174474 7C 2py 0.011614 0.042522 -0.035974 0.057670 -0.079491 -0.015360 7C 3pz -0.526833 0.219767 -0.390235 -0.246094 -0.069494 0.198008 7C 3px 0.020650 0.181445 -0.115071 0.076455 0.000427 -0.185781 7C 3py -0.322775 0.199843 -0.284661 -0.123662 0.067370 0.043324 7C 1dz2 0.008716 0.002156 -0.001591 -0.003061 -0.057934 0.002803 7C 1dxz -0.020723 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32O 2pz -0.018822 -0.006523 -0.462047 0.259088 0.004776 0.024061 32O 2px -0.016348 -0.001982 -0.176640 0.097371 0.000424 0.004803 32O 2py -0.014293 -0.019823 0.016303 -0.009406 -0.001580 0.004507 32O 3pz -0.026773 -0.143046 -0.273248 0.152298 0.003545 0.016423 32O 3px -0.038031 -0.089896 -0.085954 0.045940 -0.002674 0.010564 32O 3py -0.009612 -0.024754 0.015965 -0.012426 -0.006168 0.008349 32O 1dz2 -0.022976 -0.071641 0.002106 -0.002032 0.000914 -0.001998 32O 1dxz 0.030513 0.106948 -0.006043 0.008244 0.001197 0.003503 32O 1dyz 0.039438 0.116002 0.002420 0.003926 0.000017 0.003077 32O 1dx2y2 0.019447 0.053186 -0.001554 0.001241 -0.000600 0.000625 32O 1dxy 0.014558 0.042367 0.000375 0.001837 0.000395 0.000017 32O 2dz2 -0.008633 -0.029423 -0.085856 0.047180 0.000565 0.004127 32O 2dxz 0.015336 0.044258 0.104736 -0.056898 -0.001380 -0.001037 32O 2dyz 0.001164 0.020016 -0.157656 0.089823 0.001577 0.009620 32O 2dx2y2 0.012878 0.022779 0.043283 -0.023550 0.000090 -0.002580 32O 2dxy -0.001090 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-0.021802 -0.002025 33O 2pz -0.030483 0.023337 0.027437 -0.016235 -0.029725 -0.061556 33O 2px 0.057671 -0.027173 -0.030655 0.001530 -0.033589 0.128998 33O 2py -0.046551 0.000367 -0.009165 -0.027207 0.050528 0.008844 33O 3pz 0.037394 -0.064041 0.030254 -0.026373 -0.006848 0.184362 33O 3px 0.072091 0.002136 0.040229 0.095264 0.025306 -0.023824 33O 3py 0.077169 -0.087202 0.048860 0.060208 -0.056999 0.085290 33O 1dz2 -0.003710 0.003938 0.000477 -0.002618 -0.014478 0.048467 33O 1dxz -0.006460 -0.009358 0.003327 0.000124 0.027627 0.047225 33O 1dyz -0.010745 -0.002769 -0.000204 -0.002461 0.008317 0.077825 33O 1dx2y2 -0.017830 0.000566 -0.002548 -0.005822 0.053923 -0.037693 33O 1dxy 0.024438 0.002475 0.003474 0.000884 -0.060457 0.030409 33O 2dz2 -0.012127 0.005356 -0.000736 -0.001723 0.000138 0.008068 33O 2dxz 0.016790 -0.003488 -0.015041 0.001290 0.006625 -0.013825 33O 2dyz -0.008070 0.011772 -0.001996 -0.002502 -0.001762 0.016473 33O 2dx2y2 -0.005003 -0.001253 0.010491 -0.001189 -0.002539 0.013674 33O 2dxy -0.000846 -0.009092 -0.000742 -0.000639 -0.004374 0.013630 33O 1f0 0.138311 0.102887 0.007253 -0.005424 0.117773 0.029046 33O 1f+1 0.022674 0.007545 0.008674 -0.001288 0.062917 0.086684 33O 1f-1 -0.013854 -0.016044 0.014849 -0.011662 -0.093514 0.353375 33O 1f+2 0.075472 0.044029 0.002452 0.006832 -0.029200 -0.037085 33O 1f-2 0.057865 0.021694 0.013018 0.002617 -0.090915 -0.011822 33O 1f+3 0.030010 0.035650 0.011032 -0.019868 0.190239 0.134518 33O 1f-3 -0.024606 -0.029211 0.007106 0.002757 -0.182089 0.237349 34O 1s 0.000221 -0.000535 0.000062 -0.000196 0.000699 0.000294 34O 2s 0.000463 -0.002205 0.000062 -0.000872 0.002252 0.000969 34O 3s 0.001020 0.029871 0.006332 0.015762 -0.017163 -0.007497 34O 4s -0.007472 -0.078450 -0.037748 -0.068425 0.032775 0.020647 34O 5s -0.133255 -0.190488 -0.054754 0.052735 0.006455 -0.033762 34O 1pz 0.008356 0.005620 -0.002092 0.000185 -0.020410 -0.003044 34O 1px 0.004766 0.004733 0.001542 0.003503 -0.018526 -0.010006 34O 1py -0.000694 -0.004015 0.006355 -0.005744 -0.017110 -0.002705 34O 2pz -0.003046 -0.004550 0.009980 0.000760 0.048244 0.009057 34O 2px -0.038480 -0.058240 -0.036122 -0.038775 0.038772 0.022934 34O 2py 0.023012 0.033865 -0.010876 0.021654 0.041424 0.009138 34O 3pz -0.025113 0.026708 -0.049298 0.010743 -0.059660 -0.021565 34O 3px -0.065604 -0.054659 0.079347 -0.087229 -0.026814 -0.032367 34O 3py -0.052416 -0.129223 0.030589 0.014423 0.019113 0.003044 34O 1dz2 0.022822 0.010956 -0.000337 -0.001092 -0.052489 -0.011059 34O 1dxz -0.002297 -0.003792 0.000458 0.004088 0.056264 0.014402 34O 1dyz -0.003501 -0.002209 0.000228 0.003347 0.021915 0.012819 34O 1dx2y2 0.009115 -0.005895 0.008524 -0.002721 0.009699 0.010185 34O 1dxy -0.003839 0.006382 -0.000168 0.000389 0.055401 0.017852 34O 2dz2 0.008437 0.011390 0.005807 0.005890 -0.000918 0.002643 34O 2dxz 0.014539 0.003647 0.002483 0.004181 0.004484 0.000516 34O 2dyz -0.001960 0.004087 -0.001172 -0.001410 0.005443 0.003907 34O 2dx2y2 -0.006940 -0.007007 -0.010867 -0.011460 -0.003384 0.000196 34O 2dxy 0.012052 0.023913 0.002597 0.002219 0.001800 0.000791 34O 1f0 0.009325 0.007382 0.001311 0.001768 -0.036538 -0.009278 34O 1f+1 -0.095388 -0.069314 -0.011348 -0.007750 -0.231792 -0.058270 34O 1f-1 0.084318 0.058053 0.005199 -0.001825 -0.061216 -0.025266 34O 1f+2 -0.007657 -0.017277 0.013979 0.008979 0.186494 0.072721 34O 1f-2 0.081994 0.059484 0.014488 0.005245 0.129959 0.073182 34O 1f+3 0.063763 0.051082 0.001547 0.005177 0.072551 0.013592 34O 1f-3 -0.048319 -0.042097 0.000673 -0.002167 -0.133929 -0.028912 35O 1s 0.000645 0.000112 0.000052 0.000177 -0.000437 0.003020 35O 2s 0.002368 -0.000128 0.000310 0.000864 -0.001491 0.009850 35O 3s -0.032864 0.017966 -0.009765 -0.017647 0.015211 -0.077378 35O 4s 0.128178 -0.099866 0.047356 0.088224 -0.045943 0.174953 35O 5s -0.200783 -0.080166 -0.069625 -0.074815 -0.007416 -0.033842 35O 1pz 0.003481 0.004686 -0.002886 -0.002076 0.013473 0.006811 35O 1px 0.003215 0.013415 -0.005611 0.001762 0.018015 -0.060704 35O 1py -0.005323 0.003952 -0.003265 0.001222 -0.018607 -0.021503 35O 2pz 0.005947 -0.018328 0.014057 0.010751 -0.032968 -0.025476 35O 2px 0.023602 -0.110527 0.042596 0.020819 -0.051813 0.124489 35O 2py 0.005613 -0.061791 0.020316 0.009506 0.039952 0.038321 35O 3pz 0.041303 0.020077 0.024297 0.050184 0.043458 -0.174529 35O 3px 0.044248 0.202339 -0.141311 0.115104 0.017509 -0.047292 35O 3py 0.114405 0.149452 -0.004398 0.061466 -0.019404 -0.132651 35O 1dz2 0.015064 0.012681 -0.005199 -0.000269 0.044632 -0.065018 35O 1dxz -0.001859 -0.005600 -0.000155 0.001705 -0.022382 -0.002883 35O 1dyz -0.017434 0.000713 -0.008902 0.001290 -0.023563 -0.079379 35O 1dx2y2 0.003828 -0.002412 0.009514 -0.003481 -0.032609 0.043108 35O 1dxy 0.008727 -0.001065 0.007500 -0.008326 0.059408 -0.000651 35O 2dz2 -0.003357 0.016916 -0.008511 -0.005553 0.005527 0.001852 35O 2dxz 0.013087 -0.006184 0.005400 0.004587 -0.003708 0.003927 35O 2dyz 0.001839 -0.001513 -0.002426 0.001678 -0.000499 -0.015318 35O 2dx2y2 0.016767 -0.004961 0.006507 0.006437 -0.001582 -0.018560 35O 2dxy -0.002337 -0.029382 0.007950 0.007209 0.002871 -0.018371 35O 1f0 -0.068957 -0.044689 -0.006022 0.001586 0.040180 -0.084235 35O 1f+1 -0.106472 -0.050985 -0.019775 -0.009406 0.189961 -0.121391 35O 1f-1 -0.034109 -0.025834 -0.013189 0.005364 0.055433 -0.195041 35O 1f+2 -0.086691 -0.076663 0.007694 0.001056 -0.032016 0.319006 35O 1f-2 0.004054 0.015737 -0.009158 0.002849 -0.134930 -0.174777 35O 1f+3 0.038265 0.026144 -0.000306 -0.000259 0.076500 0.078260 35O 1f-3 0.066725 0.044696 0.004822 0.010529 -0.203940 0.114178 624 625 626 627 628 629 5.53460 5.53475 5.53650 5.54408 5.60070 5.60163 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000109 -0.000326 0.000359 0.000037 0.000383 -0.000747 0Cu 2s 0.000290 -0.000419 0.000603 0.000076 0.000726 -0.001412 0Cu 3s 0.001999 -0.005189 0.005951 0.000635 0.006505 -0.012671 0Cu 4s -0.004379 0.008643 -0.011442 -0.001249 -0.012692 0.025091 0Cu 5s 0.024210 -0.010319 0.027088 0.001785 0.042259 -0.079798 0Cu 6s 0.060011 -0.015917 -0.028970 0.007156 0.048868 -0.027586 0Cu 1pz -0.001942 -0.004820 -0.000911 0.003239 0.004875 0.006357 0Cu 1px -0.000901 -0.003990 -0.000456 0.001501 0.000110 0.002880 0Cu 1py 0.000991 0.012853 0.000973 -0.001587 0.006996 -0.004751 0Cu 2pz 0.007848 0.018436 0.004060 -0.012547 -0.019101 -0.024915 0Cu 2px 0.003564 0.015397 0.001993 -0.005904 -0.000362 -0.011237 0Cu 2py -0.003323 -0.050062 -0.004127 0.006267 -0.027479 0.018613 0Cu 3pz -0.013785 -0.025150 -0.009691 0.018458 0.031229 0.040560 0Cu 3px -0.006060 -0.022029 -0.004396 0.009548 -0.000170 0.017946 0Cu 3py 0.001380 0.075891 0.008719 -0.010245 0.045190 -0.030269 0Cu 1dz2 -0.001916 -0.003251 -0.001337 -0.018601 -0.002036 -0.004130 0Cu 1dxz 0.003086 -0.001731 0.001803 -0.008853 0.002608 0.003920 0Cu 1dyz -0.000031 0.003884 0.001155 0.008340 -0.001795 0.000922 0Cu 1dx2y2 -0.000517 -0.000561 0.002236 -0.013547 -0.000269 0.001783 0Cu 1dxy 0.004193 0.000311 -0.003608 -0.002342 0.004841 -0.002835 0Cu 2dz2 0.004931 0.008100 0.003231 0.044956 0.006194 0.011750 0Cu 2dxz -0.008334 0.003433 -0.005247 0.021688 -0.008922 -0.010104 0Cu 2dyz 0.001252 -0.009804 -0.003367 -0.018544 0.006495 -0.004620 0Cu 2dx2y2 0.002279 0.000503 -0.005226 0.033443 0.002178 -0.007919 0Cu 2dxy -0.009336 0.001276 0.008643 0.006055 -0.013130 0.007018 0Cu 3dz2 -0.014242 -0.011292 -0.009243 -0.066187 -0.013867 -0.022816 0Cu 3dxz 0.023892 -0.003169 0.019446 -0.032570 0.020070 0.013323 0Cu 3dyz -0.010861 0.019468 0.010794 0.022235 -0.019806 0.016177 0Cu 3dx2y2 -0.008467 0.002358 0.011582 -0.053099 -0.007829 0.025868 0Cu 3dxy 0.017960 -0.008165 -0.019865 -0.010747 0.020007 -0.006183 0Cu 4pz -0.015579 -0.060964 -0.009976 0.030535 0.003408 0.012782 0Cu 4px -0.005770 -0.045827 -0.004548 0.005365 0.004334 0.012495 0Cu 4py 0.012557 0.097314 -0.002888 -0.003120 0.010923 -0.007919 0Cu 4dz2 0.060224 -0.002839 0.111173 0.042732 0.036653 0.069384 0Cu 4dxz -0.109379 0.024829 -0.078157 0.049354 -0.097607 -0.120459 0Cu 4dyz 0.079183 -0.073794 0.054279 -0.089705 0.028915 -0.014498 0Cu 4dx2y2 0.046495 -0.021099 -0.090333 0.050102 0.035445 -0.041398 0Cu 4dxy -0.063972 0.029608 0.087849 -0.013222 -0.114780 0.081796 0Cu 1f0 -0.020517 -0.081331 0.008622 0.010822 -0.039824 0.052238 0Cu 1f+1 -0.005596 0.008581 -0.004769 -0.008657 -0.029521 -0.027608 0Cu 1f-1 -0.023556 -0.047122 -0.002853 -0.012787 -0.108977 -0.023596 0Cu 1f+2 -0.003628 -0.086953 0.016628 0.039858 0.044828 0.093304 0Cu 1f-2 -0.030526 -0.103928 0.010477 0.011872 -0.063427 0.056837 0Cu 1f+3 0.019972 0.082481 -0.014085 -0.031487 0.016178 -0.074847 0Cu 1f-3 -0.014602 -0.045412 0.011088 0.003361 -0.029184 0.023507 1Cu 1s -0.000201 -0.000272 -0.000335 0.000035 -0.000377 0.000749 1Cu 2s -0.000407 -0.000313 -0.000568 0.000076 -0.000713 0.001413 1Cu 3s -0.003452 -0.004277 -0.005563 0.000612 -0.006394 0.012693 1Cu 4s 0.006794 0.006858 0.010757 -0.001241 0.012474 -0.025110 1Cu 5s -0.026799 -0.002936 -0.025115 0.001891 -0.041855 0.079760 1Cu 6s -0.061840 0.000857 0.028849 0.006418 -0.048762 0.027509 1Cu 1pz -0.000679 0.005101 -0.000916 -0.003231 0.004897 0.006343 1Cu 1px 0.000151 0.004057 -0.000579 -0.001492 0.000119 0.002865 1Cu 1py -0.002377 -0.012604 0.001546 0.001559 0.006987 -0.004718 1Cu 2pz 0.003006 -0.019599 0.004074 0.012512 -0.019187 -0.024863 1Cu 2px -0.000499 -0.015670 0.002473 0.005869 -0.000398 -0.011175 1Cu 2py 0.009778 0.048929 -0.006355 -0.006149 -0.027451 0.018474 1Cu 3pz -0.007101 0.027368 -0.009678 -0.018395 0.031361 0.040522 1Cu 3px -0.000199 0.022610 -0.005147 -0.009475 -0.000098 0.017807 1Cu 3py -0.018357 -0.073040 0.012062 0.010001 0.045194 -0.029933 1Cu 1dz2 0.000963 -0.003589 0.001120 -0.018586 0.002029 0.004090 1Cu 1dxz -0.003497 -0.000900 -0.001855 -0.008747 -0.002708 -0.003933 1Cu 1dyz 0.001047 0.003619 -0.001123 0.008502 0.001794 -0.000987 1Cu 1dx2y2 0.000282 -0.000855 -0.002509 -0.013521 0.000275 -0.001865 1Cu 1dxy -0.003930 0.001506 0.003594 -0.002334 -0.004854 0.002854 1Cu 2dz2 -0.002555 0.009008 -0.002708 0.044863 -0.006237 -0.011656 1Cu 2dxz 0.009122 0.001226 0.005358 0.021430 0.009202 0.010148 1Cu 2dyz -0.003770 -0.008866 0.003312 -0.019043 -0.006504 0.004732 1Cu 2dx2y2 -0.001905 0.001489 0.005929 0.033382 -0.002156 0.008102 1Cu 2dxy 0.009245 -0.001433 -0.008697 0.005970 0.013213 -0.007014 1Cu 3dz2 0.010750 -0.014394 0.008437 -0.065760 0.014123 0.022732 1Cu 3dxz -0.024373 0.002813 -0.019480 -0.032029 -0.020547 -0.013470 1Cu 3dyz 0.015517 0.015469 -0.010799 0.023766 0.019882 -0.016125 1Cu 3dx2y2 0.008547 -0.000653 -0.012794 -0.052944 0.007711 -0.026121 1Cu 3dxy -0.019244 -0.002798 0.020157 -0.010352 -0.020398 0.005893 1Cu 4pz -0.000517 0.062439 -0.009592 -0.030309 0.005125 0.012028 1Cu 4px 0.005695 0.045469 -0.005198 -0.005425 0.004628 0.012781 1Cu 4py -0.012603 -0.098001 0.001957 0.003393 0.010386 -0.009286 1Cu 4dz2 -0.059908 0.009423 -0.109546 0.041924 -0.037390 -0.068950 1Cu 4dxz 0.112832 -0.001684 0.078200 0.048499 0.097656 0.120154 1Cu 4dyz -0.096634 -0.051820 -0.052469 -0.095914 -0.029494 0.014395 1Cu 4dx2y2 -0.049610 -0.005612 0.091325 0.047957 -0.034985 0.041404 1Cu 4dxy 0.068569 0.008161 -0.088936 -0.015098 0.113865 -0.081847 1Cu 1f0 0.001174 0.084368 0.005413 -0.010398 -0.040232 0.052001 1Cu 1f+1 -0.007495 -0.006694 -0.005262 0.008830 -0.030261 -0.027177 1Cu 1f-1 -0.010209 0.050972 -0.007199 0.013383 -0.108874 -0.023816 1Cu 1f+2 0.018554 0.085185 0.015155 -0.040113 0.045143 0.092996 1Cu 1f-2 -0.002660 0.108356 0.005943 -0.012345 -0.063180 0.056752 1Cu 1f+3 -0.001706 -0.085582 -0.011302 0.031796 0.016038 -0.074647 1Cu 1f-3 -0.002159 0.048277 0.009128 -0.003216 -0.028987 0.023689 2C 1s 0.000331 0.000160 0.000484 0.000395 -0.010219 -0.003591 2C 2s 0.000498 0.000478 0.001242 0.001088 -0.015688 -0.005564 2C 3s 0.031551 -0.014742 -0.000715 -0.017939 -0.180338 -0.063162 2C 4s -0.200196 0.066276 -0.046137 0.059509 1.443539 0.505413 2C 5s -0.140154 0.072032 -0.060358 0.023302 -0.823938 -0.334613 2C 1pz 0.001738 -0.005113 -0.003502 -0.006611 0.036453 0.011839 2C 1px 0.000772 0.004418 -0.002068 0.003024 0.005376 0.002519 2C 1py 0.001117 0.000565 -0.000206 0.000823 0.027878 0.011874 2C 2pz -0.110341 0.062881 -0.022718 0.052272 0.852368 0.298032 2C 2px -0.033415 -0.031080 0.001135 -0.025054 0.209613 0.065048 2C 2py -0.073226 -0.000392 -0.028032 -0.024276 0.405528 0.131072 2C 3pz -0.039532 0.013048 -0.019080 -0.005491 -0.164045 -0.060275 2C 3px -0.002069 -0.003490 0.001114 -0.014836 -0.038917 -0.011265 2C 3py -0.031551 0.036304 0.012491 0.060947 -0.084305 -0.043900 2C 1dz2 -0.014675 0.020431 0.040601 0.032558 0.080650 0.030360 2C 1dxz -0.008577 0.003468 0.026816 0.010982 0.034337 0.011436 2C 1dyz -0.001404 -0.009946 -0.037439 -0.023003 0.122350 0.041352 2C 1dx2y2 -0.003911 0.009662 0.026921 0.021737 -0.036831 -0.012539 2C 1dxy -0.001329 -0.004098 -0.003294 -0.004820 0.024329 0.006706 2C 2dz2 -0.037179 0.051299 0.061788 0.064430 0.136874 0.063114 2C 2dxz -0.028167 -0.008677 0.062556 0.009562 0.016170 0.005339 2C 2dyz -0.018980 -0.005236 -0.066013 -0.028136 0.303602 0.096396 2C 2dx2y2 0.007223 0.002043 0.016310 0.004746 -0.033701 -0.003786 2C 2dxy 0.000657 -0.029201 -0.016856 -0.031741 0.087974 0.023302 2C 1f0 -0.017632 0.040212 0.065903 0.058232 0.030659 0.022229 2C 1f+1 -0.008772 -0.006034 0.024795 0.002200 0.053920 0.017770 2C 1f-1 -0.008428 0.010499 0.006655 0.012166 0.096555 0.035432 2C 1f+2 -0.010441 0.016931 0.064739 0.036639 -0.075984 -0.019967 2C 1f-2 -0.010462 -0.010499 0.022382 -0.001272 0.042773 0.013356 2C 1f+3 0.001755 -0.004130 -0.001390 -0.007067 -0.007833 -0.003039 2C 1f-3 0.004979 -0.005116 -0.037738 -0.014463 0.050704 0.013848 3C 1s 0.000125 0.000833 0.000402 -0.000314 0.003643 -0.010221 3C 2s -0.000300 0.001033 0.000584 -0.000831 0.005622 -0.015714 3C 3s 0.010490 0.023073 0.035438 0.011673 0.065374 -0.180178 3C 4s -0.028355 -0.136136 -0.224380 -0.031319 -0.519841 1.442101 3C 5s 0.133702 -0.048843 -0.151630 -0.037006 0.311304 -0.821387 3C 1pz -0.000289 0.010141 0.000761 -0.003359 -0.009640 0.023721 3C 1px -0.005186 -0.031865 0.001238 0.007852 -0.007326 0.018239 3C 1py -0.002740 -0.005235 -0.001971 -0.002427 0.011287 -0.034907 3C 2pz 0.003287 -0.101180 -0.069557 0.046165 -0.126858 0.363941 3C 2px 0.045818 0.259157 -0.044272 -0.062540 -0.076180 0.229180 3C 2py 0.023958 0.070393 0.130277 0.020561 0.307483 -0.863141 3C 3pz -0.003385 -0.009119 -0.033604 -0.061056 0.037721 -0.074389 3C 3px -0.002458 -0.007692 -0.024795 -0.017932 0.020001 -0.052891 3C 3py -0.034877 0.020571 0.037810 -0.007435 -0.054461 0.164371 3C 1dz2 0.036096 -0.022101 0.013914 0.031626 0.007132 -0.019525 3C 1dxz 0.019961 0.018042 0.001402 0.009236 -0.012585 0.039028 3C 1dyz -0.028757 0.025599 -0.000546 -0.024687 0.038381 -0.110820 3C 1dx2y2 0.043175 0.018518 0.015871 0.017041 0.029883 -0.076865 3C 1dxy -0.006631 -0.033979 0.005657 0.008090 0.021622 -0.066138 3C 2dz2 0.033575 -0.077930 0.020662 0.041343 0.029613 -0.061228 3C 2dxz 0.024105 0.093255 -0.015800 -0.018637 -0.012484 0.054462 3C 2dyz -0.043508 0.097067 0.012207 -0.050752 0.096103 -0.295092 3C 2dx2y2 0.090531 0.105300 0.045012 0.018663 0.047763 -0.094131 3C 2dxy -0.027398 -0.184795 0.024219 0.045947 0.043155 -0.132606 3C 1f0 0.018482 0.020451 0.006416 0.002998 0.015295 -0.034726 3C 1f+1 0.031630 -0.048165 0.008414 0.028711 -0.012464 0.048107 3C 1f-1 -0.071092 0.057128 -0.023888 -0.060003 -0.003377 -0.014409 3C 1f+2 0.025755 0.082319 0.008725 -0.009135 0.031109 -0.079562 3C 1f-2 -0.048508 -0.067636 -0.004877 -0.004062 0.018153 -0.070522 3C 1f+3 -0.004290 0.079082 -0.012841 -0.029983 -0.025627 0.074917 3C 1f-3 0.048066 0.093929 0.009849 -0.003253 0.026533 -0.056669 4C 1s 0.001673 -0.000299 0.000494 0.000009 -0.005067 -0.001826 4C 2s 0.003104 -0.000577 0.001128 0.000092 -0.015142 -0.005461 4C 3s -0.042949 0.009982 -0.024843 -0.015847 0.594358 0.218084 4C 4s 0.014279 -0.023556 0.032169 0.066143 -2.534225 -0.945155 4C 5s 0.051164 0.040279 0.025881 0.070237 0.365567 0.136739 4C 1pz -0.000854 0.002740 -0.003248 -0.000400 -0.033612 -0.005747 4C 1px 0.001416 -0.015342 0.002447 -0.012898 -0.005057 0.000895 4C 1py -0.002016 0.000418 0.005772 0.003244 -0.019093 -0.015375 4C 2pz -0.085994 -0.016197 -0.121638 -0.044572 0.685705 0.202734 4C 2px -0.059664 0.046947 -0.066282 0.003279 0.142120 0.027924 4C 2py -0.123856 0.091977 0.138778 0.152879 0.417266 0.172456 4C 3pz -0.123849 0.113224 0.012278 0.127729 -0.420189 -0.206031 4C 3px -0.045447 0.071476 -0.041723 0.078361 -0.076650 -0.033789 4C 3py -0.089973 0.047830 -0.027580 0.008645 -0.296777 -0.088290 4C 1dz2 0.011786 -0.031071 -0.072648 -0.064120 -0.031422 -0.010371 4C 1dxz 0.003851 -0.011866 -0.033347 -0.027515 -0.028379 -0.007719 4C 1dyz -0.013383 0.016669 0.034702 0.034660 -0.016190 -0.005660 4C 1dx2y2 0.013129 -0.021630 -0.047741 -0.045526 0.037526 0.014034 4C 1dxy 0.000768 -0.003075 -0.004744 -0.003967 0.010596 0.003975 4C 2dz2 0.062825 0.021675 0.000817 0.027224 -0.142900 -0.042819 4C 2dxz 0.015619 -0.051970 0.011440 -0.059395 0.007893 -0.012230 4C 2dyz 0.051817 -0.016986 0.020068 -0.012761 -0.303075 -0.102009 4C 2dx2y2 -0.044452 0.021429 -0.000985 0.032107 -0.044215 -0.031054 4C 2dxy -0.021876 -0.033739 0.013876 -0.021516 -0.121277 -0.060789 4C 1f0 0.038620 -0.077196 -0.193717 -0.140441 0.097454 0.017496 4C 1f+1 0.018547 -0.019588 -0.100468 -0.054199 0.158589 0.050008 4C 1f-1 -0.019506 -0.017906 -0.023068 -0.029017 0.319141 0.108256 4C 1f+2 0.044610 -0.069210 -0.146572 -0.114222 -0.220397 -0.091428 4C 1f-2 0.003006 0.016240 -0.049246 -0.008675 0.103234 0.042247 4C 1f+3 -0.007389 0.000093 0.018408 0.014395 0.026392 0.006990 4C 1f-3 -0.015741 0.000048 0.071648 0.015166 0.096922 0.041117 5C 1s -0.000846 0.000259 0.001606 -0.000293 0.001684 -0.004933 5C 2s -0.001500 0.000496 0.003052 -0.000574 0.005184 -0.014858 5C 3s 0.002358 -0.015866 -0.047426 0.016201 -0.215180 0.593775 5C 4s 0.078410 0.043451 0.035777 -0.053856 0.931414 -2.539051 5C 5s -0.069205 -0.040285 0.044211 -0.070247 -0.129346 0.359659 5C 1pz -0.007656 -0.021998 -0.000881 -0.000234 0.013878 -0.015425 5C 1px 0.014790 0.079408 -0.004184 -0.017286 0.010306 -0.017010 5C 1py -0.001929 0.015166 -0.001385 -0.006522 -0.004716 0.031640 5C 2pz -0.160852 0.052065 -0.138680 -0.143266 -0.162577 0.359454 5C 2px 0.005794 -0.173290 -0.003454 0.030956 -0.081429 0.223694 5C 2py -0.102625 0.021800 0.116945 -0.045297 0.211555 -0.689116 5C 3pz 0.047201 0.002346 -0.089635 -0.011943 0.072407 -0.281524 5C 3px 0.007854 -0.242342 -0.030098 0.020030 0.039953 -0.126514 5C 3py -0.046679 0.044056 0.152483 0.150709 -0.192008 0.429381 5C 1dz2 -0.070429 0.012169 -0.019266 -0.061439 0.007227 -0.016779 5C 1dxz -0.029930 0.007071 -0.011852 -0.027845 0.009577 -0.025146 5C 1dyz 0.032157 -0.008902 0.013825 0.030902 -0.004332 0.009478 5C 1dx2y2 -0.050359 0.007760 -0.009496 -0.042701 -0.014047 0.044606 5C 1dxy -0.011508 0.004767 0.000329 -0.009319 -0.008933 0.023445 5C 2dz2 -0.030649 -0.121130 -0.000417 0.048235 -0.066672 0.144084 5C 2dxz 0.036120 0.175699 0.047386 -0.016441 0.011944 -0.032827 5C 2dyz 0.039183 0.152524 -0.035982 -0.034509 -0.095386 0.287079 5C 2dx2y2 0.049522 0.195507 -0.060171 -0.055722 -0.007964 0.030025 5C 2dxy -0.071788 -0.346816 -0.056107 0.065752 -0.069505 0.165226 5C 1f0 -0.034991 -0.072607 0.011316 0.009219 0.043384 -0.137503 5C 1f+1 -0.072786 0.121377 -0.027036 -0.070718 -0.029625 0.055870 5C 1f-1 0.203301 -0.126353 0.065641 0.167218 0.017309 -0.011452 5C 1f+2 -0.017672 -0.033736 0.014367 -0.006625 0.073080 -0.205568 5C 1f-2 0.121224 0.189380 0.032573 0.008447 0.097905 -0.243494 5C 1f+3 0.037635 -0.013109 -0.001727 0.031500 -0.085078 0.245968 5C 1f-3 -0.114488 -0.076866 -0.022457 -0.040285 0.038377 -0.147747 6C 1s 0.000880 -0.000017 -0.001609 -0.000274 -0.001677 0.004918 6C 2s 0.001566 0.000010 -0.003065 -0.000537 -0.005173 0.014826 6C 3s -0.005786 -0.012965 0.048658 0.015030 0.215338 -0.593073 6C 4s -0.066786 0.061067 -0.040878 -0.050608 -0.932604 2.536596 6C 5s 0.056452 -0.059596 -0.043286 -0.070432 0.128436 -0.360141 6C 1pz -0.001884 0.023095 -0.001535 0.000354 0.013896 -0.015579 6C 1px -0.006183 -0.080587 -0.001252 0.017061 0.010312 -0.016681 6C 1py -0.005831 -0.014389 -0.000801 0.006539 -0.004698 0.031718 6C 2pz -0.170657 -0.012309 -0.133536 0.144393 -0.160783 0.359486 6C 2px 0.051410 0.163809 -0.011802 -0.026055 -0.085979 0.222829 6C 2py -0.104807 0.010270 0.118293 0.044914 0.210385 -0.689252 6C 3pz 0.046570 -0.017949 -0.089716 0.012027 0.072222 -0.281067 6C 3px 0.069959 0.231004 -0.039138 -0.016320 0.039676 -0.126385 6C 3py -0.056299 -0.023463 0.151072 -0.152108 -0.191777 0.428572 6C 1dz2 0.072115 -0.006015 0.017667 -0.062102 -0.007274 0.016891 6C 1dxz 0.030969 -0.000480 0.011034 -0.028039 -0.009490 0.025016 6C 1dyz -0.033760 -0.000516 -0.012747 0.031122 0.004461 -0.009578 6C 1dx2y2 0.051146 -0.005439 0.008406 -0.043068 0.014004 -0.044618 6C 1dxy 0.012575 0.001566 -0.000671 -0.009457 0.008844 -0.023494 6C 2dz2 -0.001673 -0.124457 0.005047 0.048586 0.066057 -0.144423 6C 2dxz 0.009648 0.177909 -0.052383 -0.016893 -0.011019 0.034014 6C 2dyz 0.001591 0.159135 0.030920 -0.035872 0.096486 -0.286582 6C 2dx2y2 0.001911 0.205207 0.053290 -0.057681 0.008942 -0.029419 6C 2dxy -0.018883 -0.351807 0.067841 0.066173 0.067602 -0.165275 6C 1f0 -0.015397 0.079255 0.008806 -0.009090 0.043001 -0.137371 6C 1f+1 -0.102740 -0.099260 -0.021893 0.071794 -0.029433 0.055843 6C 1f-1 0.231081 0.070026 0.058325 -0.169047 0.017219 -0.011560 6C 1f+2 -0.008014 0.038473 0.013534 0.006066 0.073114 -0.205460 6C 1f-2 0.069227 -0.213693 0.038609 -0.009404 0.098032 -0.243178 6C 1f+3 0.040382 0.002814 -0.002717 -0.031908 -0.084906 0.246355 6C 1f-3 -0.091454 0.102974 -0.023797 0.040853 0.038259 -0.147357 7C 1s -0.001694 0.000125 -0.000497 0.000046 0.005088 0.001834 7C 2s -0.003149 0.000195 -0.001132 0.000151 0.015197 0.005477 7C 3s 0.044047 -0.000759 0.024693 -0.016146 -0.595191 -0.218158 7C 4s -0.019791 -0.019798 -0.031554 0.064301 2.536569 0.945127 7C 5s -0.038007 0.047760 -0.025788 0.070618 -0.365467 -0.136085 7C 1pz -0.001595 -0.002691 -0.002669 0.000422 -0.033859 -0.005725 7C 1px 0.005494 0.014592 0.000574 0.013190 -0.004750 0.000942 7C 1py -0.002197 0.000319 0.005484 -0.003161 -0.019068 -0.015332 7C 2pz -0.077699 0.035597 -0.123638 0.048155 0.687360 0.200950 7C 2px -0.066805 -0.033536 -0.062956 -0.006418 0.144000 0.032344 7C 2py -0.143675 -0.050724 0.139514 -0.155317 0.418970 0.173108 7C 3pz -0.148687 -0.075972 0.012911 -0.124644 -0.421749 -0.207301 7C 3px -0.063756 -0.058363 -0.035671 -0.080988 -0.074508 -0.033016 7C 3py -0.097997 -0.024212 -0.025543 -0.007703 -0.296712 -0.088427 7C 1dz2 -0.020195 -0.024024 0.073037 -0.065112 0.031411 0.010363 7C 1dxz -0.007203 -0.009135 0.033370 -0.027987 0.028460 0.007700 7C 1dyz 0.017848 0.011477 -0.035161 0.035284 0.016266 0.005667 7C 1dx2y2 -0.018841 -0.015619 0.047751 -0.046135 -0.037665 -0.014130 7C 1dxy -0.001776 -0.002625 0.005147 -0.004278 -0.010802 -0.004073 7C 2dz2 -0.052902 0.037173 -0.006070 0.026896 0.143010 0.043641 7C 2dxz -0.030456 -0.045214 -0.003635 -0.057623 -0.006234 0.010648 7C 2dyz -0.054575 -0.003305 -0.019723 -0.012913 0.303224 0.101689 7C 2dx2y2 0.048071 0.008837 0.001700 0.031365 0.043385 0.030851 7C 2dxy 0.011016 -0.038004 -0.008422 -0.020138 0.123037 0.060199 7C 1f0 0.058944 0.057057 -0.195136 0.142694 0.097546 0.017635 7C 1f+1 0.023717 0.010324 -0.099524 0.055507 0.159265 0.050140 7C 1f-1 -0.013802 0.021476 -0.024915 0.029132 0.319824 0.108218 7C 1f+2 0.062533 0.049795 -0.149232 0.116501 -0.220507 -0.091696 7C 1f-2 -0.001266 -0.017980 -0.045558 0.009713 0.103434 0.042365 7C 1f+3 -0.007352 0.002453 0.017453 -0.014642 0.026239 0.006730 7C 1f-3 -0.015481 0.006763 0.069180 -0.016095 0.096673 0.040784 8C 1s 0.000088 0.000791 -0.000439 -0.000297 -0.003634 0.010213 8C 2s 0.000555 0.000885 -0.000637 -0.000820 -0.005606 0.015706 8C 3s -0.004559 0.022288 -0.036179 0.012740 -0.065492 0.179894 8C 4s -0.005962 -0.124682 0.229249 -0.036943 0.519997 -1.440567 8C 5s -0.142999 -0.007213 0.152104 -0.037340 -0.311049 0.820349 8C 1pz -0.002906 -0.009553 0.001155 0.003321 -0.009620 0.023787 8C 1px 0.003152 0.032228 0.000101 -0.007853 -0.007273 0.018168 8C 1py -0.001337 0.005621 -0.002089 0.002483 0.011220 -0.034897 8C 2pz 0.029317 0.094078 -0.073974 -0.045106 -0.126450 0.362228 8C 2px -0.022229 -0.263591 -0.035573 0.063645 -0.077637 0.231771 8C 2py 0.006294 -0.070741 0.132354 -0.022548 0.307461 -0.862800 8C 3pz -0.001391 0.008301 -0.032858 0.061830 0.037693 -0.074033 8C 3px -0.000359 0.006816 -0.024271 0.017203 0.020197 -0.053259 8C 3py -0.039532 -0.009016 0.038797 0.006927 -0.054196 0.164260 8C 1dz2 -0.040860 -0.012205 -0.012529 0.031981 -0.007164 0.019577 8C 1dxz -0.014961 0.022637 -0.001829 0.009325 0.012655 -0.039185 8C 1dyz 0.034694 0.017397 -0.000777 -0.024916 -0.038311 0.110830 8C 1dx2y2 -0.037380 0.028836 -0.016152 0.017371 -0.029781 0.076718 8C 1dxy -0.002681 -0.034540 -0.004575 0.008401 -0.021689 0.066154 8C 2dz2 -0.052371 -0.066677 -0.017155 0.041330 -0.029636 0.061338 8C 2dxz -0.000278 0.097123 0.012462 -0.018281 0.012592 -0.055019 8C 2dyz 0.067322 0.082392 -0.016294 -0.050877 -0.096253 0.295665 8C 2dx2y2 -0.061264 0.124693 -0.048154 0.019747 -0.047775 0.093907 8C 2dxy -0.021869 -0.185896 -0.017884 0.046609 -0.043095 0.131490 8C 1f0 0.013143 -0.023774 0.007069 -0.003477 0.015096 -0.034023 8C 1f+1 0.043144 0.038197 0.006306 -0.028887 -0.012292 0.047693 8C 1f-1 -0.084389 -0.037148 -0.021016 0.060882 -0.003448 -0.014381 8C 1f+2 0.003766 -0.085252 0.011569 0.008795 0.031119 -0.079652 8C 1f-2 -0.029509 0.077410 -0.006689 0.004117 0.018355 -0.071010 8C 1f+3 -0.024459 -0.075816 -0.009732 0.030159 -0.025635 0.074952 8C 1f-3 0.022510 -0.103741 0.012823 0.003156 0.026389 -0.056421 9C 1s -0.000264 0.000246 -0.000488 0.000422 0.010234 0.003587 9C 2s -0.000340 0.000550 -0.001235 0.001115 0.015702 0.005559 9C 3s -0.033957 -0.004582 0.000178 -0.017000 0.180760 0.062865 9C 4s 0.208177 0.007209 0.048272 0.054695 -1.446023 -0.503712 9C 5s 0.153676 0.040075 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0.035617 -0.017356 0.016366 0.009700 33O 1f-2 -0.048450 -0.034659 0.131031 -0.105672 -0.117271 -0.038572 33O 1f+3 0.082886 0.092627 -0.314779 0.236069 0.145307 0.032928 33O 1f-3 -0.072492 -0.024764 0.226367 -0.145225 0.264482 0.095580 34O 1s -0.000173 -0.002669 -0.000487 0.000636 -0.002784 0.008260 34O 2s -0.000534 -0.008831 -0.001218 0.002125 -0.008422 0.025128 34O 3s -0.000696 0.072188 0.004961 -0.017998 0.056863 -0.175199 34O 4s 0.010808 -0.179779 0.019178 0.050413 -0.034075 0.131992 34O 5s 0.077881 0.083905 -0.140797 0.007239 0.265723 -0.736382 34O 1pz -0.025243 -0.009679 -0.004699 0.012356 -0.005381 0.021015 34O 1px 0.002667 0.060726 -0.002880 -0.012113 0.023888 -0.070917 34O 1py -0.016558 -0.001855 -0.003556 0.009495 0.005758 -0.013409 34O 2pz 0.063097 0.025711 0.006047 -0.032878 0.010254 -0.052039 34O 2px 0.018885 -0.134982 0.019465 0.028467 0.033460 -0.075778 34O 2py 0.029704 -0.005244 0.012183 -0.023117 -0.042500 0.101068 34O 3pz -0.022581 0.073301 0.023948 -0.035632 -0.035642 0.134757 34O 3px 0.072064 0.099702 -0.083834 0.004056 0.107625 -0.278105 34O 3py -0.011673 -0.163598 -0.011296 0.022430 0.057757 -0.102965 34O 1dz2 -0.070053 -0.000546 -0.011378 0.034092 0.018463 -0.067326 34O 1dxz 0.087797 0.010787 0.024706 -0.077382 0.014048 -0.031459 34O 1dyz 0.000124 -0.075426 0.001557 0.023692 0.027555 -0.072133 34O 1dx2y2 -0.010216 -0.070847 -0.010252 0.007128 -0.019435 0.057585 34O 1dxy 0.066611 -0.036486 0.020232 -0.045493 0.002807 0.001368 34O 2dz2 -0.013831 -0.012812 -0.002462 0.006781 -0.015973 0.042286 34O 2dxz 0.005026 -0.005093 -0.001091 -0.005800 -0.000422 0.002920 34O 2dyz 0.000232 -0.019621 0.002955 0.003989 0.003408 -0.010386 34O 2dx2y2 0.008467 0.009183 0.002560 -0.003099 0.024721 -0.067357 34O 2dxy -0.004038 -0.006962 0.001947 -0.001682 -0.015473 0.038694 34O 1f0 -0.055272 -0.003342 -0.008413 0.053957 -0.019291 0.057278 34O 1f+1 -0.355529 -0.067901 -0.070710 0.257862 0.034121 -0.140819 34O 1f-1 -0.070559 0.025399 -0.016984 0.014234 -0.025033 0.064347 34O 1f+2 0.159501 -0.230787 0.074243 -0.081948 0.058486 -0.139122 34O 1f-2 0.046927 -0.375493 0.044972 0.033694 0.160214 -0.410573 34O 1f+3 0.131434 0.083718 0.038028 -0.099983 -0.022297 0.079081 34O 1f-3 -0.219621 -0.072110 -0.051249 0.180046 0.013251 -0.056642 35O 1s -0.000534 0.000416 -0.000101 0.000353 0.008657 0.002980 35O 2s -0.001543 0.001299 -0.000249 0.001062 0.026490 0.009087 35O 3s 0.013758 -0.008170 -0.000352 -0.003157 -0.189531 -0.063969 35O 4s -0.020523 0.013530 0.009490 -0.011344 0.170327 0.051104 35O 5s -0.192505 -0.034970 0.019915 -0.068804 -0.690630 -0.293353 35O 1pz 0.005907 0.004123 -0.014004 0.009271 0.023254 0.009174 35O 1px 0.001415 -0.006352 -0.012155 -0.002735 -0.078316 -0.025070 35O 1py -0.007065 -0.009606 0.023321 -0.015102 -0.016446 -0.007372 35O 2pz -0.024638 -0.013153 0.037037 -0.031095 -0.098828 -0.041150 35O 2px -0.014358 0.005175 0.042288 -0.016903 -0.022741 -0.021960 35O 2py 0.007753 0.020757 -0.052138 0.027247 -0.068727 -0.020912 35O 3pz 0.033069 -0.007494 -0.017377 -0.031332 0.109462 0.071427 35O 3px -0.151544 -0.011641 -0.062845 -0.056586 -0.311955 -0.120322 35O 3py -0.043465 -0.037942 -0.020329 -0.020352 -0.038313 -0.027316 35O 1dz2 0.018781 -0.001431 -0.044174 0.009066 -0.009789 -0.004691 35O 1dxz -0.012057 -0.010188 0.040381 -0.039741 -0.043255 -0.014356 35O 1dyz -0.017547 -0.025601 0.054775 -0.041978 0.054379 0.022869 35O 1dx2y2 -0.022249 -0.005304 0.045479 -0.043752 0.072952 0.026660 35O 1dxy 0.022968 0.023866 -0.093363 0.072127 0.062750 0.017689 35O 2dz2 0.003697 0.000511 -0.006537 0.007142 0.043799 0.016320 35O 2dxz -0.004158 -0.000413 0.004619 -0.005744 -0.023510 -0.009056 35O 2dyz -0.004848 -0.002789 0.004657 -0.005244 -0.004079 -0.001700 35O 2dx2y2 -0.005074 -0.004636 0.004569 -0.012179 -0.043182 -0.015555 35O 2dxy -0.004271 -0.003752 -0.005048 -0.000883 -0.053585 -0.020442 35O 1f0 0.008732 -0.003312 -0.053362 0.054993 0.046597 0.015002 35O 1f+1 0.086643 0.049618 -0.257716 0.173207 0.146195 0.040581 35O 1f-1 -0.009005 -0.015740 -0.045525 -0.003289 0.068751 0.024087 35O 1f+2 0.036679 0.052039 -0.030998 0.073793 -0.297792 -0.121640 35O 1f-2 -0.089249 -0.093135 0.243366 -0.188071 0.222893 0.095542 35O 1f+3 0.052563 0.047337 -0.129827 0.123084 -0.099833 -0.038723 35O 1f-3 -0.070974 -0.061300 0.289116 -0.196792 -0.140619 -0.039898 630 631 632 633 634 635 5.62415 5.63716 5.63815 5.64793 5.68751 5.68849 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.006570 -0.001908 -0.014303 0.002643 0.000013 0.000032 0Cu 2s 0.011246 -0.003416 -0.025500 0.004696 0.000017 0.000051 0Cu 3s 0.109505 -0.032021 -0.239901 0.044310 0.000215 0.000528 0Cu 4s -0.204884 0.062397 0.464868 -0.085742 -0.000391 -0.001014 0Cu 5s 0.405236 -0.193553 -1.352008 0.246047 0.002696 0.001976 0Cu 6s -0.048528 -0.016822 -0.081920 0.000155 -0.002120 -0.006500 0Cu 1pz -0.000247 0.000179 0.000562 0.000337 -0.000052 0.000060 0Cu 1px 0.002007 -0.000304 -0.002842 0.000802 -0.000059 0.000004 0Cu 1py 0.000234 -0.000123 -0.000232 -0.000080 -0.000017 0.000036 0Cu 2pz 0.000958 -0.000744 -0.002539 -0.001434 0.000209 -0.000209 0Cu 2px -0.008113 0.001396 0.012326 -0.003442 0.000253 0.000005 0Cu 2py -0.000991 0.000461 0.001162 0.000183 0.000067 -0.000165 0Cu 3pz -0.000811 0.001647 0.007362 0.003179 -0.000409 0.000287 0Cu 3px 0.013068 -0.004318 -0.030975 0.008352 -0.000620 -0.000057 0Cu 3py 0.001839 -0.000522 -0.003892 0.000659 -0.000123 0.000395 0Cu 1dz2 0.001158 -0.006662 -0.000868 -0.001477 -0.000763 -0.001950 0Cu 1dxz 0.001580 0.001441 -0.002536 0.000915 -0.000518 -0.000818 0Cu 1dyz 0.001257 -0.017330 0.000129 -0.011838 0.000063 0.001071 0Cu 1dx2y2 -0.001612 -0.001711 0.001634 0.000043 -0.000486 -0.001108 0Cu 1dxy 0.000258 -0.005996 0.002997 -0.004953 -0.000551 -0.000314 0Cu 2dz2 -0.010834 0.028392 0.019182 0.024058 0.001947 0.004363 0Cu 2dxz -0.013409 -0.002309 0.025427 -0.009065 0.001221 0.001795 0Cu 2dyz -0.006816 0.069068 0.009525 0.086826 0.000154 -0.002770 0Cu 2dx2y2 0.017982 0.003909 -0.032081 0.012624 0.001103 0.002361 0Cu 2dxy 0.004522 0.023391 -0.017064 0.037489 0.001370 0.000606 0Cu 3dz2 0.065381 -0.120328 -0.123273 -0.147484 -0.004443 -0.004857 0Cu 3dxz 0.078914 -0.000983 -0.146165 0.050921 -0.001804 -0.002251 0Cu 3dyz 0.033928 -0.278257 -0.065305 -0.449441 -0.003614 0.006116 0Cu 3dx2y2 -0.113221 -0.008178 0.206638 -0.089946 -0.001629 -0.002304 0Cu 3dxy -0.038441 -0.093785 0.084334 -0.196950 -0.003346 0.000109 0Cu 4pz -0.038786 -0.007955 -0.050207 -0.004254 0.000976 -0.000197 0Cu 4px 0.101812 0.034236 0.143581 -0.032850 0.001613 0.000556 0Cu 4py 0.019264 -0.002684 0.014790 -0.005909 -0.000238 -0.001622 0Cu 4dz2 -0.060645 0.043131 -0.350023 -0.106403 0.011488 -0.037190 0Cu 4dxz -0.086875 -0.094064 -0.444311 0.112000 0.000663 -0.014813 0Cu 4dyz -0.021117 0.249778 -0.157888 -0.405741 0.010949 0.028696 0Cu 4dx2y2 0.123643 0.156983 0.667809 -0.188048 0.006508 -0.031392 0Cu 4dxy 0.021598 0.138900 0.182083 -0.198445 -0.003111 -0.005539 0Cu 1f0 0.005804 0.032144 0.055352 0.028906 0.332203 -0.310329 0Cu 1f+1 -0.003046 -0.024841 -0.057716 -0.054916 -0.319814 0.347558 0Cu 1f-1 -0.005512 0.027207 0.003067 0.081342 -0.199413 0.194345 0Cu 1f+2 -0.006139 0.007427 -0.071032 0.057310 -0.154617 0.171852 0Cu 1f-2 0.000715 -0.056031 -0.049434 -0.125151 0.202714 -0.209260 0Cu 1f+3 -0.010269 -0.014769 -0.077039 0.016806 0.398293 -0.393634 0Cu 1f-3 -0.005161 0.024408 -0.057214 0.100267 0.137136 -0.142820 1Cu 1s 0.006485 0.002862 0.014199 -0.002541 0.000015 -0.000033 1Cu 2s 0.011091 0.005087 0.025313 -0.004518 0.000020 -0.000051 1Cu 3s 0.108063 0.047987 0.238156 -0.042602 0.000235 -0.000533 1Cu 4s -0.202085 -0.092633 -0.461553 0.082499 -0.000433 0.001024 1Cu 5s 0.396576 0.257652 1.345491 -0.238395 0.002844 -0.001784 1Cu 6s -0.046618 0.011051 0.082260 0.000763 -0.002197 0.006332 1Cu 1pz 0.000222 0.000027 0.000615 0.000350 0.000056 0.000062 1Cu 1px -0.001960 -0.000662 -0.002786 0.000800 0.000055 0.000000 1Cu 1py -0.000234 0.000052 -0.000256 -0.000098 0.000020 0.000037 1Cu 2pz -0.000854 -0.000182 -0.002743 -0.001476 -0.000225 -0.000218 1Cu 2px 0.007905 0.002803 0.012096 -0.003451 -0.000237 0.000021 1Cu 2py 0.000986 -0.000101 0.001237 0.000259 -0.000078 -0.000168 1Cu 3pz 0.000586 0.000997 0.007676 0.003149 0.000436 0.000297 1Cu 3px -0.012518 -0.006346 -0.030533 0.008550 0.000579 -0.000102 1Cu 3py -0.001800 -0.000699 -0.003852 0.000504 0.000147 0.000402 1Cu 1dz2 0.001196 -0.006208 0.003108 0.001793 -0.000760 0.002006 1Cu 1dxz 0.001620 0.002064 0.001903 -0.000996 -0.000507 0.000767 1Cu 1dyz 0.001200 -0.016468 0.005589 0.012017 0.000031 -0.000995 1Cu 1dx2y2 -0.001638 -0.002148 -0.000876 0.000347 -0.000491 0.001089 1Cu 1dxy 0.000249 -0.006620 -0.000857 0.005263 -0.000562 0.000331 1Cu 2dz2 -0.010591 0.020889 -0.027826 -0.025165 0.001916 -0.004521 1Cu 2dxz -0.013431 -0.010101 -0.023310 0.009035 0.001201 -0.001671 1Cu 2dyz -0.006013 0.061685 -0.031797 -0.087423 0.000177 0.002525 1Cu 2dx2y2 0.017951 0.014117 0.028856 -0.013451 0.001117 -0.002325 1Cu 2dxy 0.004720 0.027395 0.008442 -0.038224 0.001376 -0.000673 1Cu 3dz2 0.063259 -0.073271 0.157671 0.151291 -0.004153 0.005393 1Cu 3dxz 0.078600 0.045667 0.139023 -0.049685 -0.001809 0.002007 1Cu 3dyz 0.029145 -0.237772 0.154310 0.451749 -0.003051 -0.004939 1Cu 3dx2y2 -0.112740 -0.074739 -0.192800 0.090619 -0.001619 0.002360 1Cu 3dxy -0.039734 -0.114482 -0.048807 0.198202 -0.003134 0.000315 1Cu 4pz 0.039554 -0.009445 -0.049715 -0.002307 -0.001113 -0.000185 1Cu 4px -0.104336 0.016298 0.144643 -0.035862 -0.001456 0.000800 1Cu 4py -0.019691 0.007434 0.013504 -0.005890 0.000159 -0.001610 1Cu 4dz2 -0.062327 0.155725 0.313171 0.104700 0.011416 0.035725 1Cu 4dxz -0.088801 0.056582 0.452358 -0.112529 0.001114 0.015004 1Cu 4dyz -0.023241 0.286986 0.056790 0.399189 0.009623 -0.033424 1Cu 4dx2y2 0.125580 -0.068759 -0.684077 0.187862 0.006395 0.030486 1Cu 4dxy 0.021335 0.071749 -0.223621 0.195240 -0.003406 0.003788 1Cu 1f0 -0.006621 -0.012770 0.062052 0.029155 -0.333851 -0.306108 1Cu 1f+1 0.004652 0.005187 -0.061406 -0.054809 0.322227 0.345223 1Cu 1f-1 0.004353 -0.024159 0.010276 0.080626 0.202132 0.192282 1Cu 1f+2 0.005671 -0.029544 -0.064970 0.058688 0.157102 0.170567 1Cu 1f-2 0.001842 0.035270 -0.063327 -0.123665 -0.207882 -0.208915 1Cu 1f+3 0.010647 -0.011908 -0.076533 0.018946 -0.401891 -0.389947 1Cu 1f-3 0.004069 -0.040994 -0.046216 0.101413 -0.136307 -0.140255 2C 1s 0.007034 -0.005702 0.001223 0.000415 0.000023 -0.000040 2C 2s 0.012839 -0.010965 0.002198 0.000626 -0.000078 0.000031 2C 3s 0.007165 -0.005765 0.001918 0.004507 0.007807 -0.005085 2C 4s -0.514387 0.458892 -0.084293 -0.034180 -0.039511 0.023156 2C 5s 0.842300 -1.355097 0.285908 0.001935 -0.026660 -0.013402 2C 1pz -0.044147 0.036795 -0.017858 -0.006744 0.000195 -0.000444 2C 1px -0.006841 0.012348 0.032498 0.017064 -0.000310 -0.000045 2C 1py -0.035102 0.029585 0.001864 0.002420 0.002113 -0.000350 2C 2pz -0.380627 0.350532 0.070091 0.050423 -0.013112 0.010078 2C 2px -0.117541 0.039510 -0.323571 -0.165087 -0.000384 0.002925 2C 2py -0.087995 0.099607 -0.071510 -0.029467 -0.023503 0.007076 2C 3pz 0.231665 -0.322472 0.083464 0.010218 -0.012377 -0.000822 2C 3px 0.065363 -0.080483 -0.028120 -0.031249 -0.004304 -0.001171 2C 3py 0.089904 -0.176393 0.031800 -0.007339 0.005669 -0.000886 2C 1dz2 -0.046011 0.040825 0.019045 0.020168 0.000144 0.000454 2C 1dxz -0.018390 0.007760 -0.042450 -0.035145 -0.000181 0.000457 2C 1dyz -0.071768 0.054322 -0.005191 0.000450 -0.001618 0.000713 2C 1dx2y2 0.022025 -0.015324 0.000457 0.001009 0.001653 -0.000456 2C 1dxy -0.014083 0.005658 -0.032880 -0.030629 0.000485 0.000675 2C 2dz2 -0.040091 0.067872 0.124445 0.080519 0.001261 0.001964 2C 2dxz 0.024205 -0.044414 -0.207459 -0.130144 0.001102 0.000443 2C 2dyz -0.143307 0.124004 -0.003969 0.011027 -0.008703 0.003851 2C 2dx2y2 -0.011707 0.001316 -0.012582 0.001216 0.004935 -0.001335 2C 2dxy -0.054322 0.016231 -0.165529 -0.117492 -0.000547 0.001615 2C 1f0 -0.015275 0.021728 0.087275 0.069855 0.003103 0.000824 2C 1f+1 -0.031963 -0.002827 -0.090265 -0.068791 0.001505 -0.000134 2C 1f-1 -0.035732 0.031949 0.026413 0.019603 -0.001590 0.000459 2C 1f+2 0.040214 -0.026719 -0.021936 -0.018859 0.004049 -0.001634 2C 1f-2 -0.012519 -0.008054 -0.112101 -0.083083 -0.000163 0.002629 2C 1f+3 0.004656 -0.006592 -0.022289 -0.016634 0.000397 0.001521 2C 1f-3 -0.030804 0.020060 0.027450 0.020212 -0.002523 0.001149 3C 1s 0.006114 0.006704 -0.000696 -0.000030 -0.000017 -0.000066 3C 2s 0.011118 0.012786 -0.001476 -0.000126 0.000077 -0.000033 3C 3s 0.005230 0.009149 0.016240 -0.001174 -0.006284 -0.004172 3C 4s -0.439108 -0.544611 -0.035691 0.023204 0.029822 0.021383 3C 5s 0.648781 1.463596 -0.226464 -0.097031 0.035523 -0.022314 3C 1pz -0.027244 -0.030976 -0.004186 0.010412 -0.001969 -0.000143 3C 1px -0.016003 -0.013625 0.028381 -0.026802 -0.000657 -0.000225 3C 1py 0.037526 0.044734 -0.001235 -0.007373 -0.000067 0.000493 3C 2pz -0.060822 -0.098469 0.045728 -0.062251 0.018518 0.006245 3C 2px -0.069549 -0.140732 -0.254559 0.278810 0.008240 0.004094 3C 2py 0.339688 0.396277 -0.011391 -0.004681 -0.006726 -0.010231 3C 3pz 0.060111 0.167877 -0.018449 -0.025165 -0.004187 -0.003286 3C 3px 0.039650 0.108004 -0.053159 0.039070 0.000152 0.000316 3C 3py -0.190803 -0.355925 0.054805 0.028515 -0.015020 0.004302 3C 1dz2 0.009841 0.014361 0.010415 -0.021959 0.001243 0.000149 3C 1dxz -0.021509 -0.023042 -0.012686 0.029145 0.001324 -0.000284 3C 1dyz 0.056186 0.055623 -0.012149 0.014843 -0.001020 -0.000664 3C 1dx2y2 0.037189 0.037541 -0.013942 0.024164 -0.000319 -0.000947 3C 1dxy 0.036558 0.042174 0.025516 -0.048603 -0.000465 -0.000108 3C 2dz2 0.035068 0.051251 0.055712 -0.089209 0.004676 -0.000947 3C 2dxz -0.010807 -0.030064 -0.082798 0.118313 0.003348 0.000421 3C 2dyz 0.124502 0.131127 -0.059960 0.066867 -0.006769 -0.002726 3C 2dx2y2 -0.007358 0.001315 -0.077183 0.117440 0.001232 -0.002773 3C 2dxy 0.056929 0.093745 0.158244 -0.199952 -0.001800 -0.002947 3C 1f0 0.004071 0.008977 -0.007550 0.015006 -0.000070 0.000421 3C 1f+1 -0.023117 -0.012660 0.023241 -0.032152 0.002985 -0.000882 3C 1f-1 0.006047 -0.000546 -0.032305 0.044878 -0.004070 -0.000814 3C 1f+2 0.020315 0.013514 -0.051683 0.079879 -0.001374 -0.002326 3C 1f-2 0.036848 0.037848 0.050507 -0.077376 -0.002760 0.000909 3C 1f+3 -0.037291 -0.038580 -0.058739 0.095730 -0.000031 0.001892 3C 1f-3 0.025566 0.003796 -0.063308 0.097550 0.001454 -0.000757 4C 1s 0.006869 -0.009468 0.001911 0.000265 0.000007 0.000116 4C 2s 0.015298 -0.020685 0.003839 0.000666 0.000072 0.000160 4C 3s -0.225935 0.330459 -0.055093 -0.016643 -0.006039 0.005183 4C 4s 0.717203 -1.036532 0.143255 0.066502 0.026486 -0.030188 4C 5s -0.360925 -0.143173 0.023158 0.011043 -0.031293 0.011946 4C 1pz 0.010295 0.002640 0.005774 0.017408 0.002522 -0.000841 4C 1px 0.000507 -0.002840 -0.023293 -0.052756 0.002210 -0.000455 4C 1py 0.009416 -0.000448 -0.002652 -0.011193 -0.001702 -0.000336 4C 2pz -0.446091 0.361672 0.046225 0.010122 -0.021245 0.005317 4C 2px -0.094571 0.018765 -0.296144 -0.040296 -0.015265 0.009128 4C 2py -0.302083 0.217617 -0.096610 -0.006372 -0.005864 0.005553 4C 3pz 0.679256 -1.358642 0.096037 -0.123899 -0.041530 0.004634 4C 3px 0.115436 -0.140283 0.661597 0.402305 -0.008699 -0.003412 4C 3py 0.465049 -0.879396 0.306288 0.085771 -0.041860 -0.002128 4C 1dz2 0.008969 0.013760 -0.022212 -0.000069 -0.000391 0.000330 4C 1dxz 0.025892 -0.003796 0.025610 -0.001139 -0.000543 -0.002929 4C 1dyz -0.032073 0.056482 -0.009724 -0.000746 0.001481 -0.003606 4C 1dx2y2 -0.040484 0.015978 0.001054 0.001461 -0.000401 -0.003274 4C 1dxy -0.026829 0.026468 0.010885 -0.002232 0.000697 0.004570 4C 2dz2 0.078964 -0.010548 0.347313 0.183202 0.014698 -0.007708 4C 2dxz 0.047447 -0.106035 -0.563084 -0.320705 0.005503 0.009748 4C 2dyz 0.108010 -0.138769 0.024886 0.003001 0.001861 0.000222 4C 2dx2y2 -0.060021 -0.004849 -0.030679 -0.016266 0.000849 0.004393 4C 2dxy 0.009965 -0.120113 -0.410678 -0.225997 -0.001760 -0.007587 4C 1f0 -0.040753 0.021822 -0.067349 -0.061139 -0.005568 0.003203 4C 1f+1 -0.064525 0.062355 0.074884 0.064443 -0.004306 0.000193 4C 1f-1 -0.214117 0.170477 -0.105345 -0.066399 -0.001614 0.000149 4C 1f+2 0.125083 -0.107907 -0.028901 -0.021141 -0.003168 -0.002686 4C 1f-2 -0.072166 0.089986 0.152066 0.128120 -0.000584 0.000678 4C 1f+3 -0.023725 0.022137 -0.009583 0.003421 -0.001487 0.002270 4C 1f-3 -0.032379 0.006429 -0.090316 -0.061079 0.004037 0.001069 5C 1s 0.005345 0.010361 -0.001547 0.000148 0.000050 0.000081 5C 2s 0.012032 0.022795 -0.002725 -0.000163 0.000063 0.000119 5C 3s -0.176547 -0.369766 0.002927 0.024531 0.003467 0.004727 5C 4s 0.568084 1.176043 0.082089 -0.127839 -0.017591 -0.024963 5C 5s -0.364417 0.093543 -0.036818 0.047782 0.027224 0.003513 5C 1pz 0.008945 0.002207 0.004778 -0.018769 0.002335 -0.000598 5C 1px 0.003942 -0.000340 -0.004539 0.056236 -0.000220 -0.000851 5C 1py -0.010114 0.000504 -0.003334 0.012345 0.002617 0.000821 5C 2pz -0.233191 -0.228261 0.067712 -0.024150 -0.002323 0.006496 5C 2px -0.128274 -0.181744 -0.221233 0.146963 0.008050 0.001889 5C 2py 0.399586 0.404941 -0.051581 0.000187 -0.017456 -0.009751 5C 3pz 0.300752 0.822131 -0.305036 0.162068 0.038840 -0.009404 5C 3px 0.211719 0.635606 0.359263 -0.612532 0.025077 -0.003507 5C 3py -0.489967 -1.383118 0.342152 -0.072190 -0.045315 0.017150 5C 1dz2 0.028675 0.030855 -0.011832 0.001768 -0.000310 0.003042 5C 1dxz 0.021035 0.005812 0.011202 -0.003884 -0.000438 -0.005357 5C 1dyz 0.030242 0.062864 -0.002042 -0.001242 0.002041 0.000949 5C 1dx2y2 -0.031715 -0.003017 0.011037 0.003517 -0.000102 0.000011 5C 1dxy -0.006282 0.011530 -0.029126 0.012322 0.000841 -0.003321 5C 2dz2 0.004443 -0.024374 0.134185 -0.159192 0.006890 -0.002666 5C 2dxz 0.045721 -0.010523 -0.209874 0.241470 0.001126 0.008176 5C 2dyz -0.071964 -0.186442 -0.197603 0.240533 -0.001636 0.004262 5C 2dx2y2 -0.086445 -0.100143 -0.253774 0.300225 0.011425 -0.000818 5C 2dxy -0.058412 -0.003175 0.397245 -0.472364 0.001987 0.010858 5C 1f0 0.100553 0.125639 0.025555 -0.050471 -0.002162 0.001758 5C 1f+1 -0.021299 -0.027120 -0.058855 0.078228 -0.004121 -0.000714 5C 1f-1 0.019371 0.032983 0.056120 -0.091119 0.005404 -0.000947 5C 1f+2 0.125336 0.151841 0.033081 -0.083787 0.000957 -0.001369 5C 1f-2 0.112167 0.110279 -0.105104 0.145968 0.001280 -0.000688 5C 1f+3 -0.115548 -0.125017 0.017892 -0.028702 0.002185 0.003719 5C 1f-3 0.058485 0.070894 0.066366 -0.122834 -0.004673 0.000339 6C 1s 0.005347 0.010296 -0.001942 -0.000182 0.000048 -0.000097 6C 2s 0.012043 0.022439 -0.004871 0.000091 0.000058 -0.000150 6C 3s -0.177731 -0.350746 0.117148 -0.024465 0.003557 -0.003888 6C 4s 0.573780 1.086175 -0.457188 0.129931 -0.017961 0.021216 6C 5s -0.363747 0.096354 -0.015824 -0.055108 0.026908 -0.010369 6C 1pz -0.008855 -0.000798 0.004901 -0.018767 -0.002301 -0.000595 6C 1px -0.004446 -0.000600 -0.004814 0.056206 0.000061 -0.000859 6C 1py 0.010012 -0.001331 -0.002377 0.012689 -0.002610 0.000901 6C 2pz 0.232263 0.238600 -0.004999 -0.023963 0.001539 0.007111 6C 2px 0.130930 0.100634 -0.265087 0.147914 -0.004767 0.002589 6C 2py -0.399083 -0.401564 0.072571 -0.000355 0.017655 -0.011066 6C 3pz -0.302599 -0.873920 -0.008362 0.173855 -0.038663 0.001268 6C 3px -0.208302 -0.487862 0.554173 -0.603739 -0.025455 0.003481 6C 3py 0.491814 1.415941 -0.145397 -0.093275 0.045212 0.000208 6C 1dz2 0.028720 0.033181 0.001157 -0.001762 -0.000319 -0.003126 6C 1dxz 0.021004 0.001704 -0.012163 0.004058 -0.000393 0.005415 6C 1dyz 0.030181 0.060047 -0.018831 0.000699 0.002011 -0.001245 6C 1dx2y2 -0.031605 -0.006517 -0.009719 -0.003757 -0.000125 -0.000033 6C 1dxy -0.006391 0.020208 0.023497 -0.012570 0.000883 0.003229 6C 2dz2 0.003669 -0.065598 -0.117526 0.158527 0.007651 0.003324 6C 2dxz 0.045843 0.057761 0.204347 -0.241544 0.000209 -0.007470 6C 2dyz -0.071859 -0.113687 0.245758 -0.239891 -0.002497 -0.003812 6C 2dx2y2 -0.085134 -0.014054 0.270146 -0.302511 0.010139 -0.000600 6C 2dxy -0.060152 -0.129730 -0.376877 0.471922 0.003485 -0.011318 6C 1f0 -0.100167 -0.110898 0.064212 -0.050487 0.002248 0.001808 6C 1f+1 0.020999 0.007050 -0.064712 0.078486 0.004024 -0.000920 6C 1f-1 -0.018751 -0.013484 0.063516 -0.090489 -0.005400 -0.000862 6C 1f+2 -0.125062 -0.133549 0.080258 -0.084456 -0.001048 -0.001185 6C 1f-2 -0.113547 -0.137737 -0.064387 0.145737 -0.001330 -0.000402 6C 1f+3 0.116289 0.124038 -0.023086 -0.028146 -0.002294 0.003482 6C 1f-3 -0.057619 -0.046125 0.085505 -0.123072 0.004633 0.000547 7C 1s 0.006871 -0.009553 0.001420 -0.000076 -0.000001 -0.000097 7C 2s 0.015295 -0.020762 0.003412 -0.000260 0.000059 -0.000124 7C 3s -0.225186 0.329212 -0.059306 0.011411 -0.006154 -0.005988 7C 4s 0.713429 -1.020797 0.219355 -0.047709 0.027515 0.033572 7C 5s -0.359944 -0.143600 0.023571 -0.021480 -0.031514 -0.004509 7C 1pz -0.010782 -0.000094 0.007197 0.018077 -0.002599 -0.000770 7C 1px 0.000816 -0.005870 -0.022708 -0.052677 -0.002054 -0.000422 7C 1py -0.009105 -0.000576 -0.002133 -0.011079 0.001721 -0.000320 7C 2pz 0.445146 -0.327385 0.155754 0.011174 0.022430 0.003917 7C 2px 0.097217 -0.117002 -0.270265 -0.037763 0.012034 0.008672 7C 2py 0.302441 -0.238552 -0.023206 -0.004066 0.005270 0.004685 7C 3pz -0.677907 1.307678 -0.392280 -0.163711 0.041692 -0.012467 7C 3px -0.119751 0.348925 0.573925 0.396826 0.009153 -0.006462 7C 3py -0.465197 0.926323 -0.022348 0.059393 0.042055 -0.013298 7C 1dz2 0.008797 0.020346 0.016519 0.000090 -0.000347 -0.000493 7C 1dxz 0.025912 -0.011797 -0.022834 0.001493 -0.000502 0.002939 7C 1dyz -0.031993 0.056292 -0.010329 -0.000617 0.001590 0.003343 7C 1dx2y2 -0.040455 0.014655 -0.006630 -0.001901 -0.000392 0.003235 7C 1dxy -0.026919 0.021649 -0.019615 0.001432 0.000674 -0.004681 7C 2dz2 0.083257 -0.127122 -0.327888 -0.185102 0.013597 0.007066 7C 2dxz 0.041100 0.087040 0.561819 0.318317 0.007416 -0.010543 7C 2dyz 0.107702 -0.138887 0.021731 -0.002018 0.001943 -0.000200 7C 2dx2y2 -0.060721 0.006830 0.032894 0.017497 0.001028 -0.003201 7C 2dxy 0.004650 0.023659 0.427092 0.226656 -0.000238 0.008301 7C 1f0 0.041961 -0.043481 -0.056524 -0.061118 0.005538 0.003247 7C 1f+1 0.063023 -0.033478 0.091927 0.065426 0.004430 0.000364 7C 1f-1 0.214914 -0.195847 -0.042764 -0.063141 0.001643 0.000332 7C 1f+2 -0.124006 0.091821 -0.063926 -0.023717 0.003213 -0.002900 7C 1f-2 0.069120 -0.033859 0.172891 0.129097 0.000621 0.000743 7C 1f+3 0.023552 -0.023870 -0.001624 0.003894 0.001587 0.002285 7C 1f-3 0.033302 -0.035974 -0.083348 -0.060802 -0.003908 0.001314 8C 1s 0.006124 0.006570 -0.001515 0.000081 -0.000016 0.000051 8C 2s 0.011131 0.012580 -0.002767 0.000176 0.000077 -0.000002 8C 3s 0.005575 0.003471 -0.016400 0.002623 -0.006230 0.004819 8C 4s -0.441070 -0.504752 0.198700 -0.030625 0.029454 -0.023883 8C 5s 0.649988 1.457080 -0.270578 0.076679 0.035674 0.007480 8C 1pz 0.027275 0.028068 -0.014051 0.010308 0.001980 -0.000277 8C 1px 0.016048 0.021945 0.022410 -0.026858 0.000606 -0.000309 8C 1py -0.037484 -0.042735 0.013565 -0.007296 0.000066 0.000672 8C 2pz 0.060178 0.107067 0.015451 -0.061709 -0.018551 0.007229 8C 2px 0.071066 0.053835 -0.284343 0.279233 -0.007476 0.004693 8C 2py -0.340727 -0.379905 0.109038 -0.004716 0.006622 -0.010970 8C 3pz -0.059591 -0.164378 0.038819 -0.022552 0.004126 -0.001472 8C 3px -0.041223 -0.119677 -0.013564 0.040725 -0.000052 0.001622 8C 3py 0.190838 0.354317 -0.066504 0.023714 0.015067 0.000654 8C 1dz2 0.009742 0.010365 -0.014427 0.021723 0.001266 -0.000183 8C 1dxz -0.021456 -0.017981 0.019271 -0.029377 0.001289 0.000270 8C 1dyz 0.056455 0.056616 -0.005908 -0.014797 -0.001017 0.000667 8C 1dx2y2 0.037390 0.039883 0.001510 -0.024220 -0.000332 0.000917 8C 1dxy 0.036256 0.031941 -0.037485 0.048604 -0.000449 0.000095 8C 2dz2 0.034660 0.031483 -0.068487 0.088430 0.004719 0.000794 8C 2dxz -0.010391 -0.002996 0.087554 -0.118678 0.003237 -0.000555 8C 2dyz 0.125732 0.143841 0.016640 -0.067195 -0.006877 0.002704 8C 2dx2y2 -0.006637 0.025639 0.074802 -0.118062 0.001168 0.003160 8C 2dxy 0.055237 0.037903 -0.178199 0.199454 -0.001368 0.003100 8C 1f0 -0.003942 -0.010554 -0.004291 0.014557 0.000051 0.000418 8C 1f+1 0.023176 0.019194 0.018028 -0.031761 -0.003011 -0.000865 8C 1f-1 -0.006436 -0.009805 -0.030712 0.044688 0.004101 -0.000822 8C 1f+2 -0.021050 -0.029173 -0.044748 0.079153 0.001433 -0.002396 8C 1f-2 -0.036481 -0.020041 0.059461 -0.077265 0.002712 0.000882 8C 1f+3 0.036885 0.018140 -0.067564 0.095930 0.000138 0.001922 8C 1f-3 -0.026159 -0.023647 -0.059666 0.098245 -0.001371 -0.000787 9C 1s 0.007022 -0.005807 0.000577 -0.000433 0.000023 0.000055 9C 2s 0.012809 -0.011084 0.001409 -0.000554 -0.000081 0.000006 9C 3s 0.007245 -0.006987 -0.004657 -0.007646 0.007967 0.004400 9C 4s -0.513576 0.465075 -0.047711 0.044050 -0.040147 -0.020523 9C 5s 0.841437 -1.365253 0.218056 0.048621 -0.026493 0.027034 9C 1pz 0.044305 -0.040598 -0.004181 -0.005745 -0.000237 -0.000268 9C 1px 0.006166 -0.000702 0.034742 0.017200 0.000371 -0.000016 9C 1py 0.034743 -0.027040 0.012098 0.003353 -0.002116 -0.000226 9C 2pz 0.374520 -0.304887 0.182032 0.055947 0.013737 0.008852 9C 2px 0.128409 -0.148734 -0.289478 -0.162362 -0.000413 0.002779 9C 2py 0.092912 -0.120937 -0.036863 -0.030707 0.023513 0.006426 9C 3pz -0.229548 0.329209 -0.036831 -0.001721 0.012384 -0.004155 9C 3px -0.069729 0.068391 -0.055424 -0.034165 0.004407 -0.001775 9C 3py -0.091546 0.176354 -0.034610 -0.013564 -0.005606 -0.003145 9C 1dz2 -0.045768 0.032161 -0.031895 -0.021143 0.000124 -0.000490 9C 1dxz -0.018936 0.021531 0.037381 0.034987 -0.000176 -0.000498 9C 1dyz -0.071268 0.052656 -0.013508 -0.001781 -0.001679 -0.000663 9C 1dx2y2 0.022202 -0.014754 0.004644 -0.001092 0.001609 0.000445 9C 1dxy -0.014742 0.016471 0.028969 0.030106 0.000543 -0.000648 9C 2dz2 -0.041043 0.023743 -0.141750 -0.082108 0.000966 -0.001893 9C 2dxz 0.023729 0.026252 0.211087 0.131648 0.001460 -0.000329 9C 2dyz -0.141143 0.116572 -0.039298 -0.015156 -0.008802 -0.003563 9C 2dx2y2 -0.009788 0.003435 0.010314 -0.003535 0.005096 0.001114 9C 2dxy -0.056062 0.070974 0.149112 0.114887 -0.000486 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0.350602 -0.259632 0.353441 0.007213 -0.000095 30O 5s -0.415686 -1.053455 -0.409848 0.331853 -0.026353 0.005799 30O 1pz 0.029445 0.030007 -0.012107 0.011036 -0.000152 0.000676 30O 1px -0.054929 -0.055100 0.051549 -0.062790 -0.000162 0.000345 30O 1py -0.026173 -0.025985 0.004430 0.002918 -0.000096 0.000033 30O 2pz -0.046340 -0.021450 0.082874 -0.090987 -0.000878 -0.003543 30O 2px 0.115585 0.074004 -0.199408 0.228572 0.000664 -0.000026 30O 2py 0.027911 -0.001017 -0.069993 0.065436 -0.000762 -0.000670 30O 3pz -0.076564 -0.022551 -0.197470 0.300563 -0.002453 0.019746 30O 3px -0.170178 -0.413471 -0.115739 0.107663 -0.007787 0.006032 30O 3py 0.142000 0.136935 0.319496 -0.457687 0.003785 0.016945 30O 1dz2 -0.035441 -0.050715 0.002749 0.005783 0.000928 0.002593 30O 1dxz -0.041284 -0.047120 0.018900 -0.027560 0.007124 0.009031 30O 1dyz -0.021026 -0.017489 -0.010398 0.000417 -0.002126 -0.002042 30O 1dx2y2 0.059437 0.092572 -0.018604 0.007045 0.003878 0.005461 30O 1dxy 0.012961 0.007163 -0.016434 0.031126 0.004282 0.005643 30O 2dz2 -0.001016 0.003344 -0.004143 0.007814 0.000588 -0.000646 30O 2dxz -0.001966 0.005868 0.002857 0.004520 -0.003296 -0.003464 30O 2dyz -0.000551 0.019927 -0.002145 -0.023642 0.000650 0.000278 30O 2dx2y2 0.005710 0.008877 0.003450 -0.030239 -0.000550 -0.001211 30O 2dxy -0.005136 -0.011727 -0.010017 0.004038 -0.001683 -0.001671 30O 1f0 0.174102 0.237920 0.148667 -0.243962 -0.003078 0.003221 30O 1f+1 -0.140945 -0.175309 -0.078822 0.136463 0.001294 0.004590 30O 1f-1 0.090136 0.096604 0.066909 -0.098327 0.001825 -0.003596 30O 1f+2 0.060330 0.042807 0.101275 -0.152115 0.002160 -0.002156 30O 1f-2 -0.058473 -0.072146 -0.002849 -0.017968 -0.001840 -0.001536 30O 1f+3 -0.188032 -0.256010 -0.135483 0.240599 -0.004081 -0.004066 30O 1f-3 0.097235 0.070046 0.055662 -0.098826 -0.002639 0.004537 31O 1s 0.006147 0.006859 0.000621 -0.004276 0.000047 0.000027 31O 2s 0.019900 0.021713 0.002142 -0.013915 0.000152 0.000058 31O 3s -0.182835 -0.195245 -0.028656 0.139801 -0.001737 -0.000054 31O 4s 0.362337 0.414618 0.133959 -0.353613 0.005536 -0.001124 31O 5s -0.421390 -0.862801 0.739635 -0.327647 -0.027279 0.003900 31O 1pz -0.029422 -0.032176 -0.001787 0.010915 0.000231 0.000670 31O 1px 0.055121 0.068557 0.031105 -0.062937 0.000073 0.000247 31O 1py 0.026209 0.026210 -0.004056 0.002914 0.000030 0.000029 31O 2pz 0.046053 0.046690 0.071860 -0.090767 0.000254 -0.003118 31O 2px -0.115449 -0.133899 -0.165462 0.229049 0.000185 -0.000155 31O 2py -0.027588 -0.021906 -0.067676 0.065794 0.001359 -0.001176 31O 3pz 0.074456 -0.039299 -0.191775 0.301520 0.002820 0.020203 31O 3px 0.171423 0.353324 -0.250416 0.105301 0.008818 0.002223 31O 3py -0.138888 -0.028448 0.343980 -0.458064 -0.003906 0.016954 31O 1dz2 -0.035404 -0.048969 0.013916 -0.005679 0.000866 -0.002542 31O 1dxz -0.041324 -0.050471 -0.002771 0.027462 0.007068 -0.008960 31O 1dyz -0.021117 -0.013162 0.015133 -0.000224 -0.002199 0.002012 31O 1dx2y2 0.059505 0.093671 -0.012364 -0.007113 0.003811 -0.005661 31O 1dxy 0.013521 0.012001 0.013013 -0.030949 0.004106 -0.005768 31O 2dz2 -0.000883 0.004454 0.002843 -0.007867 0.000664 0.000607 31O 2dxz -0.001633 0.004486 -0.004747 -0.004332 -0.003135 0.003373 31O 2dyz -0.000574 0.019684 -0.004765 0.023499 0.000739 -0.000458 31O 2dx2y2 0.005402 0.007582 -0.006205 0.030134 -0.000625 0.001201 31O 2dxy -0.005482 -0.007806 0.013431 -0.004160 -0.001793 0.001835 31O 1f0 -0.172591 -0.177725 0.217558 -0.243795 0.002909 0.003683 31O 1f+1 0.141029 0.141814 -0.132087 0.137136 -0.001156 0.004319 31O 1f-1 -0.089456 -0.069689 0.093783 -0.097706 -0.002006 -0.003487 31O 1f+2 -0.060411 -0.009333 0.110378 -0.153360 -0.002323 -0.002122 31O 1f-2 0.058727 0.067358 -0.025788 -0.018007 0.001984 -0.001651 31O 1f+3 0.187317 0.199931 -0.211162 0.240769 0.004156 -0.004590 31O 1f-3 -0.095701 -0.048187 0.073624 -0.098622 0.002576 0.004560 32O 1s 0.000940 -0.000437 -0.002911 0.000487 0.000027 -0.000088 32O 2s 0.003083 -0.001438 -0.009572 0.001576 0.000056 -0.000292 32O 3s -0.032232 0.016450 0.108992 -0.017231 0.000031 0.003170 32O 4s 0.091015 -0.047668 -0.316651 0.050946 -0.000352 -0.006499 32O 5s -0.195059 0.084694 0.569293 -0.105906 -0.008329 0.006489 32O 1pz 0.002460 -0.002790 0.005334 0.005186 -0.000004 -0.000241 32O 1px -0.006178 -0.003237 -0.007368 0.003126 -0.000078 -0.000702 32O 1py 0.002675 -0.000542 -0.004884 0.002104 -0.000358 0.001141 32O 2pz -0.008360 0.016714 -0.023766 -0.024130 0.000530 0.000440 32O 2px 0.022341 0.011703 0.012974 -0.009699 0.001480 0.002181 32O 2py -0.007957 -0.000963 -0.000303 -0.004937 0.000054 -0.003597 32O 3pz 0.027051 0.001670 -0.059602 0.046957 0.000719 -0.003775 32O 3px -0.075976 0.019982 0.130417 -0.018682 0.003078 -0.005553 32O 3py -0.004663 -0.001189 -0.003820 -0.000696 -0.007850 0.004526 32O 1dz2 -0.004274 -0.001195 -0.015463 0.005299 0.001495 -0.002061 32O 1dxz -0.004403 -0.005651 -0.029175 -0.002102 0.000320 -0.000957 32O 1dyz 0.000661 0.010939 -0.008974 -0.006025 0.000199 0.001225 32O 1dx2y2 0.000296 0.006510 0.036210 -0.009956 0.001732 -0.001961 32O 1dxy -0.001073 0.006040 0.007449 -0.003636 -0.000666 -0.000244 32O 2dz2 -0.002228 0.002048 -0.009914 -0.002789 -0.000199 0.001284 32O 2dxz -0.002240 -0.005304 0.000131 0.005134 -0.000698 -0.000184 32O 2dyz -0.000588 0.004078 -0.007989 -0.004449 0.000299 -0.000689 32O 2dx2y2 0.002147 -0.001957 0.000799 0.003466 -0.000580 0.000844 32O 2dxy 0.002565 0.003402 0.005982 -0.002534 0.001310 0.001238 32O 1f0 0.003232 -0.004426 -0.004244 0.002097 0.001024 0.002176 32O 1f+1 -0.000503 0.003966 -0.017672 -0.007581 0.000055 -0.003861 32O 1f-1 -0.008986 -0.001765 -0.009529 0.002825 0.000147 -0.002606 32O 1f+2 -0.009193 -0.009783 -0.016931 0.001433 0.000552 0.001485 32O 1f-2 -0.010225 -0.001654 -0.012386 -0.008092 0.000169 -0.002463 32O 1f+3 -0.014128 -0.004875 -0.031443 0.013086 0.001782 0.005269 32O 1f-3 -0.004325 -0.002129 0.001578 -0.000334 0.001403 0.001737 33O 1s 0.006981 -0.004934 0.004906 0.003704 -0.000052 0.000007 33O 2s 0.022484 -0.015495 0.015746 0.012049 -0.000168 -0.000025 33O 3s -0.204273 0.135271 -0.150023 -0.119005 0.001891 0.001586 33O 4s 0.403798 -0.269798 0.380841 0.275404 -0.005362 -0.007916 33O 5s -0.566524 0.988682 0.429188 0.094587 0.022359 -0.018108 33O 1pz -0.038604 0.028737 -0.015478 -0.002189 -0.000030 0.000803 33O 1px 0.066850 -0.045153 0.074696 0.043219 0.000119 -0.000381 33O 1py 0.004081 -0.000545 0.022702 0.014512 -0.000138 -0.000314 33O 2pz 0.042651 -0.001516 0.114112 0.052202 0.001510 -0.006722 33O 2px -0.127860 0.042901 -0.272155 -0.152975 0.000346 0.005103 33O 2py -0.027699 0.016601 -0.042178 -0.022423 -0.000588 0.001359 33O 3pz 0.126109 -0.099315 -0.484484 -0.319652 -0.004357 0.015134 33O 3px 0.189402 -0.340444 -0.020793 0.031851 -0.005476 0.011902 33O 3py 0.159312 -0.198930 -0.290424 -0.185139 -0.004801 -0.017247 33O 1dz2 -0.031259 0.042954 -0.015087 0.000979 0.002626 -0.002129 33O 1dxz -0.041968 0.028558 -0.031234 -0.030188 0.004593 -0.005782 33O 1dyz 0.003490 0.000407 -0.015747 -0.005356 -0.000028 0.001201 33O 1dx2y2 0.074937 -0.075106 0.023971 0.011188 0.006309 -0.007981 33O 1dxy 0.040767 -0.048055 -0.000616 -0.011184 -0.004894 0.005904 33O 2dz2 -0.007077 0.014287 0.007919 0.023286 0.000195 0.000220 33O 2dxz 0.007919 -0.017167 -0.002470 -0.004389 -0.001587 0.003513 33O 2dyz -0.002674 0.015407 0.002639 0.022319 -0.000392 -0.000440 33O 2dx2y2 0.002033 0.002380 -0.009581 -0.014713 -0.002728 0.001544 33O 2dxy 0.008580 -0.007190 -0.013606 -0.013743 0.002429 -0.001950 33O 1f0 0.026300 0.003438 -0.024331 -0.031596 0.002816 0.006128 33O 1f+1 0.065139 -0.077348 -0.049346 -0.059421 -0.002328 0.003953 33O 1f-1 0.245046 -0.241966 -0.288741 -0.228240 -0.003385 0.003020 33O 1f+2 0.024869 -0.047582 0.034045 0.032303 -0.001284 0.002606 33O 1f-2 -0.063299 0.028990 0.009600 -0.000884 0.001092 -0.002387 33O 1f+3 0.134613 -0.164176 -0.110337 -0.093931 0.003795 0.002157 33O 1f-3 0.228370 -0.215007 -0.142341 -0.124522 -0.000350 -0.004228 34O 1s 0.006131 0.006132 -0.003983 0.005214 0.000057 -0.000025 34O 2s 0.019823 0.019399 -0.012563 0.016815 0.000186 -0.000120 34O 3s -0.180124 -0.171616 0.111657 -0.160250 -0.002176 0.002021 34O 4s 0.354308 0.346472 -0.263248 0.363836 0.007280 -0.007079 34O 5s -0.450752 -1.045495 -0.295518 0.268647 -0.033372 0.002384 34O 1pz 0.009953 0.009154 -0.022114 0.028812 0.000114 -0.000961 34O 1px -0.068114 -0.067234 0.058444 -0.059079 -0.000113 0.000903 34O 1py 0.001848 0.002742 0.018707 -0.027099 -0.000045 -0.000799 34O 2pz -0.032879 -0.025600 0.055565 -0.068375 0.000979 0.004651 34O 2px 0.116588 0.069850 -0.202906 0.232627 0.000454 -0.004451 34O 2py 0.022467 0.025082 -0.037138 0.043073 0.001429 0.003817 34O 3pz 0.135697 0.226110 0.188594 -0.239051 0.004712 -0.024296 34O 3px -0.057156 -0.247678 0.219275 -0.276479 -0.010826 0.003614 34O 3py -0.179244 -0.255251 -0.306258 0.416482 -0.005272 -0.019031 34O 1dz2 -0.038311 -0.042279 0.007451 -0.014321 0.008109 0.012605 34O 1dxz -0.041881 -0.064587 0.015573 -0.000911 -0.003150 -0.001442 34O 1dyz -0.018254 -0.026263 -0.003233 0.011134 -0.002112 -0.005680 34O 1dx2y2 0.056885 0.068593 -0.035253 0.038350 0.003377 0.005731 34O 1dxy 0.024927 0.050042 -0.008443 -0.013210 -0.003466 -0.005460 34O 2dz2 0.003322 0.013070 -0.008100 -0.001351 -0.002830 -0.003462 34O 2dxz -0.002615 -0.004600 -0.004810 0.022118 0.002058 0.001011 34O 2dyz -0.004852 0.005230 -0.007840 -0.007189 0.000743 0.001809 34O 2dx2y2 -0.002508 -0.009172 0.007889 -0.014047 -0.000604 -0.002181 34O 2dxy 0.009418 0.020776 -0.002404 -0.028790 0.002017 0.002679 34O 1f0 0.047421 0.063427 -0.037582 0.039506 -0.002329 -0.003791 34O 1f+1 -0.083032 -0.120616 -0.055727 0.089260 0.002933 -0.005317 34O 1f-1 0.036040 0.027136 0.006568 -0.009675 0.002043 0.005158 34O 1f+2 -0.112826 -0.174824 -0.100264 0.193607 -0.000285 0.003016 34O 1f-2 -0.269412 -0.307288 -0.148759 0.291821 -0.002110 0.000613 34O 1f+3 0.031851 -0.005778 0.049786 -0.084147 -0.004024 0.002308 34O 1f-3 -0.048304 -0.079465 -0.028192 0.078039 -0.000972 -0.005553 35O 1s 0.007045 -0.006297 -0.002790 -0.003721 -0.000048 0.000034 35O 2s 0.022822 -0.019940 -0.008997 -0.011985 -0.000156 0.000096 35O 3s -0.209404 0.179206 0.090955 0.115527 0.001693 -0.000376 35O 4s 0.420044 -0.385377 -0.266584 -0.260759 -0.005074 -0.000335 35O 5s -0.552592 0.784079 -0.741500 -0.074663 0.034667 -0.001475 35O 1pz 0.006027 -0.013129 -0.031286 -0.025285 0.000263 -0.000331 35O 1px -0.074560 0.071253 0.046740 0.041177 0.000071 -0.000736 35O 1py -0.026755 0.021176 0.001090 0.002890 -0.000030 0.001033 35O 2pz -0.038274 0.046885 0.053781 0.047503 0.000554 0.002176 35O 2px 0.137845 -0.131465 -0.246984 -0.151065 0.001318 0.001918 35O 2py 0.035013 -0.027962 -0.071635 -0.036284 -0.000586 -0.005187 35O 3pz 0.225531 -0.137267 0.503140 0.272702 -0.005290 -0.018568 35O 3px -0.114514 0.296011 0.011510 0.161619 0.012689 -0.014877 35O 3py 0.096230 0.032830 0.328855 0.232552 0.000589 0.021131 35O 1dz2 -0.027653 0.028741 0.019063 0.015616 0.006850 0.012385 35O 1dxz -0.053112 0.067892 -0.014597 -0.006968 -0.000988 0.002177 35O 1dyz 0.002070 0.005245 0.015216 0.008143 -0.004322 -0.007435 35O 1dx2y2 0.074506 -0.076709 -0.001897 -0.017529 0.000002 0.002729 35O 1dxy 0.033824 -0.024619 -0.007326 -0.021416 0.005425 0.007617 35O 2dz2 0.003591 -0.003406 0.004946 -0.007393 -0.002118 -0.003428 35O 2dxz -0.009055 0.008112 -0.018601 -0.022757 0.000766 -0.000178 35O 2dyz -0.000860 0.012617 -0.005442 -0.019610 0.001778 0.002342 35O 2dx2y2 0.001439 0.006822 0.008045 0.016654 0.000995 -0.000660 35O 2dxy -0.003096 0.014238 -0.009623 -0.007883 -0.002459 -0.003441 35O 1f0 0.057048 -0.058066 0.063313 0.042997 -0.002481 -0.007231 35O 1f+1 0.089663 -0.027279 0.086183 0.058976 0.003948 -0.003461 35O 1f-1 0.067095 -0.024064 0.189472 0.139709 0.001376 -0.000383 35O 1f+2 -0.260998 0.179320 -0.315620 -0.188752 0.001948 -0.001546 35O 1f-2 0.162820 -0.074534 0.199100 0.117136 -0.003127 0.001463 35O 1f+3 -0.103874 0.101592 -0.086550 -0.040760 -0.002279 -0.002784 35O 1f-3 -0.111573 0.095616 -0.120601 -0.048105 -0.001637 0.005579 636 637 638 639 640 641 5.69354 5.69391 5.69760 5.69811 5.73436 5.73475 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000256 0.000117 -0.000042 -0.000008 0.002146 0.000393 0Cu 2s -0.000301 0.000210 -0.000042 -0.000034 0.001905 0.000425 0Cu 3s -0.004031 0.001972 -0.000653 -0.000164 0.032774 0.006132 0Cu 4s 0.006618 -0.003792 0.000572 0.000357 -0.046705 -0.009223 0Cu 5s -0.004461 0.010245 0.025486 0.002075 -0.059261 0.003915 0Cu 6s 0.033703 0.000453 -0.023736 -0.004627 -0.070950 -0.031030 0Cu 1pz -0.000474 -0.002228 -0.000108 0.003550 -0.001118 -0.004716 0Cu 1px 0.000543 -0.000617 -0.001351 0.000835 0.002870 -0.000322 0Cu 1py -0.002150 0.000132 0.003250 0.000446 0.001004 -0.005587 0Cu 2pz 0.001852 0.008654 0.000392 -0.014447 0.004843 0.019299 0Cu 2px -0.002170 0.002344 0.005631 -0.003362 -0.012465 0.001293 0Cu 2py 0.008299 -0.000475 -0.013158 -0.001805 -0.004329 0.022908 0Cu 3pz -0.003364 -0.016601 -0.000699 0.031107 -0.010033 -0.037311 0Cu 3px 0.004348 -0.004217 -0.012474 0.007137 0.024933 -0.002090 0Cu 3py -0.015735 0.000692 0.028088 0.003867 0.009497 -0.044284 0Cu 1dz2 0.001555 0.001069 0.000527 -0.006471 -0.005571 0.001779 0Cu 1dxz 0.001214 -0.001692 -0.000084 0.010155 -0.009578 -0.009737 0Cu 1dyz 0.000505 0.000942 -0.004189 0.002872 -0.001867 -0.001800 0Cu 1dx2y2 -0.001627 -0.000490 -0.004821 0.003216 0.013685 0.003982 0Cu 1dxy -0.002720 0.000625 0.011726 0.002589 0.004636 -0.008748 0Cu 2dz2 -0.004010 -0.003961 -0.000974 0.014747 0.012292 -0.002272 0Cu 2dxz -0.003139 0.005134 0.000539 -0.022977 0.021497 0.022998 0Cu 2dyz -0.001359 -0.003573 0.009594 -0.006921 0.004387 0.007248 0Cu 2dx2y2 0.004054 0.001637 0.010464 -0.007565 -0.030654 -0.009818 0Cu 2dxy 0.008338 -0.002049 -0.027139 -0.006106 -0.009842 0.020378 0Cu 3dz2 0.007354 0.009640 -0.000449 -0.018710 -0.017554 -0.016436 0Cu 3dxz 0.008248 -0.007467 -0.003063 0.029551 -0.031886 -0.024641 0Cu 3dyz 0.000885 0.012470 -0.014011 0.015636 -0.007722 -0.037035 0Cu 3dx2y2 -0.010616 -0.003055 -0.010574 0.012611 0.045632 0.015779 0Cu 3dxy -0.017030 0.005377 0.039328 0.011086 0.012124 -0.018159 0Cu 4pz 0.007840 0.034639 0.004243 -0.096701 0.004905 0.112421 0Cu 4px -0.014492 0.006144 0.031560 -0.022685 0.009304 0.009989 0Cu 4py 0.036194 0.001577 -0.090254 -0.013654 -0.018195 0.128770 0Cu 4dz2 0.004558 0.073464 0.013963 -0.079470 -0.029137 -0.001232 0Cu 4dxz -0.011525 -0.055462 0.000850 0.069584 -0.052937 -0.016820 0Cu 4dyz 0.011975 0.114284 0.006367 -0.120095 0.004675 -0.013300 0Cu 4dx2y2 0.030730 -0.018008 -0.037917 0.005298 0.035480 -0.002423 0Cu 4dxy -0.034275 0.046229 0.046768 -0.042155 -0.018519 -0.024717 0Cu 1f0 0.251141 -0.430110 -0.285247 0.348215 0.258447 0.089281 0Cu 1f+1 -0.008136 -0.434149 -0.091564 0.510067 -0.212794 0.238122 0Cu 1f-1 0.322209 0.279353 -0.175262 -0.241013 -0.031845 0.284304 0Cu 1f+2 0.257216 -0.097298 -0.241844 -0.077508 -0.368484 -0.245217 0Cu 1f-2 0.077899 0.102936 0.061330 -0.138975 -0.131861 0.261430 0Cu 1f+3 0.188425 0.016896 -0.225171 -0.020280 -0.397109 -0.052106 0Cu 1f-3 -0.449653 -0.064152 0.513155 0.171449 -0.236258 0.232757 1Cu 1s 0.000259 -0.000114 -0.000032 0.000011 0.002113 -0.000494 1Cu 2s 0.000306 -0.000205 -0.000023 -0.000004 0.001857 -0.000517 1Cu 3s 0.004078 -0.001910 -0.000483 0.000147 0.032244 -0.007685 1Cu 4s -0.006699 0.003690 0.000240 -0.000217 -0.045775 0.011449 1Cu 5s 0.004847 -0.010370 0.026366 0.003821 -0.060734 -0.000997 1Cu 6s -0.033913 -0.000244 -0.023912 -0.004472 -0.071025 0.034174 1Cu 1pz -0.000451 -0.002242 0.000111 -0.003549 0.000760 -0.004765 1Cu 1px 0.000542 -0.000611 0.001339 -0.000828 -0.002954 -0.000192 1Cu 1py -0.002161 0.000128 -0.003249 -0.000460 -0.001124 -0.005542 1Cu 2pz 0.001757 0.008712 -0.000399 0.014446 -0.003375 0.019516 1Cu 2px -0.002164 0.002318 -0.005580 0.003335 0.012806 0.000730 1Cu 2py 0.008344 -0.000450 0.013154 0.001867 0.004820 0.022715 1Cu 3pz -0.003162 -0.016728 0.000701 -0.031128 0.007183 -0.037801 1Cu 3px 0.004326 -0.004150 0.012350 -0.007074 -0.025579 -0.000978 1Cu 3py -0.015832 0.000620 -0.028082 -0.004019 -0.010434 -0.043846 1Cu 1dz2 -0.001503 -0.001108 0.000558 -0.006463 -0.005719 -0.001491 1Cu 1dxz -0.001263 0.001709 -0.000097 0.010148 -0.009052 0.010217 1Cu 1dyz -0.000551 -0.000945 -0.004210 0.002870 -0.001599 0.001886 1Cu 1dx2y2 0.001559 0.000484 -0.004852 0.003224 0.013704 -0.004559 1Cu 1dxy 0.002736 -0.000644 0.011708 0.002627 0.004915 0.008592 1Cu 2dz2 0.003900 0.004066 -0.001048 0.014700 0.012547 0.001655 1Cu 2dxz 0.003250 -0.005184 0.000561 -0.022977 0.020315 -0.024116 1Cu 2dyz 0.001489 0.003589 0.009671 -0.006949 0.003546 -0.007409 1Cu 2dx2y2 -0.003891 -0.001611 0.010561 -0.007559 -0.030748 0.011096 1Cu 2dxy -0.008367 0.002090 -0.027073 -0.006204 -0.010564 -0.020053 1Cu 3dz2 -0.007168 -0.009878 -0.000257 -0.018494 -0.016520 0.017303 1Cu 3dxz -0.008491 0.007521 -0.003078 0.029633 -0.031246 0.026360 1Cu 3dyz -0.001214 -0.012604 -0.014244 0.015868 -0.004305 0.037172 1Cu 3dx2y2 0.010298 0.002977 -0.010911 0.012498 0.045990 -0.017616 1Cu 3dxy 0.017025 -0.005539 0.039124 0.011275 0.013656 0.017747 1Cu 4pz 0.006806 0.034283 -0.004068 0.096830 0.003761 0.112085 1Cu 4px -0.014443 0.005613 -0.031032 0.022362 -0.007126 0.010538 1Cu 4py 0.036276 0.000848 0.090172 0.013906 0.020727 0.127400 1Cu 4dz2 -0.004164 -0.072970 0.013599 -0.078617 -0.032846 0.001991 1Cu 4dxz 0.010799 0.055101 0.001260 0.069486 -0.053907 0.019398 1Cu 4dyz -0.013249 -0.113184 0.003272 -0.119647 -0.003589 0.012708 1Cu 4dx2y2 -0.031491 0.019035 -0.039301 0.005425 0.036139 -0.000256 1Cu 4dxy 0.034078 -0.045774 0.045447 -0.041813 -0.020421 0.025434 1Cu 1f0 0.253675 -0.429971 0.284992 -0.346815 -0.258676 0.099936 1Cu 1f+1 -0.005855 -0.433917 0.090708 -0.509308 0.231670 0.229014 1Cu 1f-1 0.320340 0.281324 0.174006 0.243208 0.040204 0.281190 1Cu 1f+2 0.259379 -0.097183 0.242952 0.079496 0.347568 -0.261868 1Cu 1f-2 0.077431 0.103992 -0.061710 0.139539 0.145122 0.256260 1Cu 1f+3 0.187284 0.016181 0.223922 0.019330 0.401391 -0.070152 1Cu 1f-3 -0.449494 -0.064102 -0.512354 -0.173840 0.236956 0.219085 2C 1s 0.000585 0.000507 0.000078 0.000084 -0.001725 0.000176 2C 2s -0.000267 -0.000865 -0.000002 0.000212 -0.001137 -0.003068 2C 3s 0.048109 0.075802 0.012282 -0.004101 -0.093434 0.085383 2C 4s -0.189399 -0.308890 -0.074045 0.004260 0.569691 -0.106881 2C 5s 0.034611 0.256626 0.002244 0.155976 -0.075391 -0.689098 2C 1pz 0.009322 0.009212 0.001266 -0.001372 -0.008338 0.018688 2C 1px 0.001837 0.000907 0.000594 -0.000064 -0.001088 0.003896 2C 1py 0.004756 0.006340 0.001005 -0.000466 -0.005550 0.017647 2C 2pz -0.092088 -0.140634 -0.041624 -0.008151 0.334113 0.021006 2C 2px -0.017591 -0.029282 -0.010876 -0.000452 0.059660 0.000578 2C 2py -0.065649 -0.086207 -0.030165 -0.006101 0.214558 -0.061600 2C 3pz -0.003270 0.031547 -0.004532 0.047057 0.001193 -0.194897 2C 3px -0.005034 0.014820 0.010533 -0.018132 -0.002960 -0.054841 2C 3py 0.014622 0.021076 0.003422 0.022477 0.027081 -0.071389 2C 1dz2 -0.006749 -0.007488 -0.001685 -0.001306 0.015088 -0.010265 2C 1dxz -0.003696 -0.002599 -0.000963 0.001140 0.006071 -0.010553 2C 1dyz -0.006236 -0.011866 -0.002520 0.000522 0.022297 -0.011240 2C 1dx2y2 0.003534 0.004407 0.000084 0.001179 -0.006699 0.006455 2C 1dxy -0.000008 -0.000856 0.000671 -0.000791 0.004454 -0.002257 2C 2dz2 -0.027566 -0.024887 -0.011190 0.005033 0.078637 0.014642 2C 2dxz -0.008630 0.004691 -0.004638 -0.012229 0.034628 -0.002467 2C 2dyz -0.037678 -0.066798 -0.009767 -0.004652 0.117511 -0.027087 2C 2dx2y2 0.005638 0.011202 0.007293 -0.000886 -0.043256 0.018392 2C 2dxy -0.005474 -0.009317 -0.008027 -0.006881 0.019118 -0.004180 2C 1f0 -0.011662 -0.006736 -0.001475 0.006425 0.012164 -0.013720 2C 1f+1 -0.010184 -0.006921 -0.000109 -0.003612 0.017076 -0.032247 2C 1f-1 -0.017703 -0.025253 -0.000314 -0.000269 0.033189 -0.033417 2C 1f+2 0.008799 0.020913 0.001316 -0.003388 -0.021804 0.030513 2C 1f-2 -0.007504 -0.008786 -0.005632 -0.000958 0.014050 -0.020123 2C 1f+3 -0.000083 0.004325 -0.004596 0.000211 -0.000171 0.002643 2C 1f-3 -0.004501 -0.015539 -0.000645 0.002109 0.012545 -0.023029 3C 1s -0.000499 0.000555 0.000061 -0.000129 -0.001686 -0.000007 3C 2s 0.000871 -0.000277 0.000009 -0.000310 -0.001085 0.000550 3C 3s -0.076523 0.046758 0.008470 0.008068 -0.094478 -0.003967 3C 4s 0.313918 -0.187455 -0.055659 -0.027520 0.571875 -0.072019 3C 5s -0.245706 0.059292 0.049224 -0.146443 -0.043169 0.314574 3C 1pz -0.005853 0.004061 0.000574 0.000846 -0.005455 0.002354 3C 1px -0.004064 0.003174 -0.000017 0.000680 -0.003221 -0.001042 3C 1py 0.008971 -0.008841 -0.000858 -0.001966 0.008827 0.008196 3C 2pz 0.078138 -0.061197 -0.022211 -0.001402 0.189248 -0.083434 3C 2px 0.053790 -0.029890 -0.014804 -0.002094 0.121279 -0.024268 3C 2py -0.142571 0.090114 0.036966 0.008194 -0.332111 0.014738 3C 3pz -0.015891 0.019002 -0.000572 -0.031200 0.032077 0.060367 3C 3px -0.013323 -0.001540 0.028872 -0.006809 0.015807 0.023666 3C 3py 0.029989 -0.002948 -0.007541 0.034980 -0.003581 -0.050963 3C 1dz2 -0.001441 0.001814 -0.000432 -0.000286 -0.005175 -0.000846 3C 1dxz 0.004934 -0.003934 0.000103 0.000749 0.006789 -0.000536 3C 1dyz -0.009717 0.004000 0.001318 0.000210 -0.019272 -0.002389 3C 1dx2y2 -0.006721 0.006508 0.000999 -0.000620 -0.014061 0.003019 3C 1dxy -0.007515 0.004515 0.003015 0.000755 -0.012673 -0.002048 3C 2dz2 -0.009443 0.016332 -0.000205 0.003982 -0.017717 -0.016176 3C 2dxz 0.019629 -0.016894 -0.000743 -0.007405 0.044927 -0.016814 3C 2dyz -0.059828 0.029951 0.014826 0.000651 -0.102106 0.009547 3C 2dx2y2 -0.013494 0.018888 0.015233 -0.001604 -0.076170 0.017611 3C 2dxy -0.033048 0.022875 -0.004935 -0.001811 -0.067161 0.003730 3C 1f0 -0.008394 0.007459 0.003408 0.002717 -0.014054 0.001100 3C 1f+1 0.012995 -0.001796 -0.001344 -0.002931 0.009554 0.003559 3C 1f-1 -0.003053 -0.005227 0.000002 -0.003539 0.000481 0.003136 3C 1f+2 -0.019044 0.010621 0.003124 -0.003037 -0.024021 -0.000321 3C 1f-2 -0.019918 0.010279 0.000753 0.004132 -0.022372 -0.005843 3C 1f+3 0.020207 -0.017068 0.005307 -0.000822 0.025906 0.008354 3C 1f-3 -0.006270 0.008740 0.003934 -0.001378 -0.017073 -0.007629 4C 1s -0.003925 -0.004243 0.000165 0.000378 0.002579 -0.014405 4C 2s -0.006776 -0.007258 0.000508 0.000752 0.003121 -0.024885 4C 3s -0.028466 -0.040772 -0.014818 -0.008830 -0.002028 -0.025359 4C 4s 0.311838 0.382129 0.054548 0.029658 -0.034962 0.718999 4C 5s -0.023801 -0.139118 -0.026197 0.107323 0.212041 0.237655 4C 1pz 0.012124 0.017397 0.004072 0.005127 -0.034077 0.010081 4C 1px 0.002957 0.008590 -0.004238 -0.013674 -0.005446 0.003323 4C 1py 0.011380 0.008985 0.001006 -0.002693 -0.020895 0.005862 4C 2pz -0.020808 -0.076383 -0.043203 -0.011890 0.455495 0.380260 4C 2px -0.024752 -0.054443 -0.014500 -0.004363 0.049651 -0.068093 4C 2py -0.024695 -0.040128 -0.031725 -0.006931 0.274248 0.231032 4C 3pz 0.032066 0.064834 -0.021401 0.178269 0.071293 -0.625319 4C 3px 0.009732 -0.052281 0.004670 0.079000 -0.004237 -0.090566 4C 3py -0.027189 0.057756 -0.011236 0.138191 0.028900 -0.435094 4C 1dz2 0.013096 0.024203 -0.000216 0.003898 -0.015778 0.064957 4C 1dxz 0.000715 0.006131 -0.002196 -0.010592 -0.011470 0.011234 4C 1dyz 0.034620 0.032384 0.001429 -0.006560 -0.022653 0.131551 4C 1dx2y2 -0.005363 0.000512 0.003866 -0.002507 0.013512 -0.015225 4C 1dxy 0.008100 0.011431 -0.008282 -0.005560 -0.001908 0.034689 4C 2dz2 0.007042 0.014142 0.024503 0.009138 -0.125085 -0.030237 4C 2dxz -0.027760 -0.019565 -0.006641 -0.007641 -0.108209 -0.182650 4C 2dyz 0.039884 0.060090 0.011948 0.016459 -0.133355 -0.017517 4C 2dx2y2 0.045270 0.043294 -0.022007 0.007786 0.116207 0.227011 4C 2dxy 0.032968 0.035772 0.016048 -0.014747 -0.001175 0.053102 4C 1f0 -0.008868 -0.019950 -0.005066 -0.003222 0.009089 -0.052811 4C 1f+1 -0.024030 -0.039877 0.004142 0.002510 0.008914 -0.102691 4C 1f-1 0.000303 -0.004144 -0.000457 0.000559 0.037517 0.036758 4C 1f+2 0.023325 0.022968 0.007318 0.007386 -0.016475 0.068204 4C 1f-2 -0.004633 -0.003692 -0.004346 0.000547 0.011830 0.022906 4C 1f+3 0.010329 0.001659 0.000646 0.011246 0.006044 0.031615 4C 1f-3 -0.029525 -0.016098 0.003494 0.010668 0.002191 -0.095052 5C 1s 0.004146 -0.003867 0.000146 -0.000270 0.002629 0.003493 5C 2s 0.007083 -0.006778 0.000449 -0.000528 0.003220 0.006119 5C 3s 0.043574 -0.017325 -0.014072 0.002868 0.000803 0.003492 5C 4s -0.396840 0.251552 0.056755 -0.007071 -0.050360 -0.150833 5C 5s 0.132003 -0.042070 0.004611 -0.107064 0.182847 -0.134145 5C 1pz -0.007532 0.012269 -0.002814 0.002917 -0.020110 0.005002 5C 1px -0.004913 0.001400 0.013721 -0.007745 -0.010502 -0.000964 5C 1py 0.018796 -0.013747 -0.000280 -0.001969 0.032725 -0.001935 5C 2pz 0.037973 -0.038225 -0.024638 -0.008473 0.249271 -0.128805 5C 2px 0.005375 0.013931 -0.006274 0.017309 0.164759 0.054183 5C 2py -0.093050 0.045526 0.040384 0.006426 -0.429469 0.179921 5C 3pz -0.053395 -0.031595 0.034942 -0.114900 0.027523 0.073236 5C 3px -0.037776 0.044325 -0.025153 -0.055672 0.031184 0.081199 5C 3py 0.035251 -0.040733 -0.047678 0.192871 -0.084176 -0.222998 5C 1dz2 0.015974 -0.003746 -0.001604 0.002732 0.000425 0.024174 5C 1dxz -0.005024 0.006527 0.000879 -0.008709 -0.009320 0.003567 5C 1dyz 0.029529 -0.031357 0.005869 -0.005434 0.018651 0.021977 5C 1dx2y2 0.015407 -0.008405 0.006805 -0.002413 0.020190 0.024431 5C 1dxy 0.018698 -0.013470 -0.008967 -0.000951 0.014041 0.012660 5C 2dz2 0.044894 -0.040331 -0.014866 -0.008582 -0.012793 -0.042849 5C 2dxz 0.018848 -0.014146 0.023066 0.022167 -0.097794 0.042764 5C 2dyz 0.069084 -0.044766 -0.010438 0.004455 0.101167 0.052409 5C 2dx2y2 -0.015587 0.020233 -0.003205 -0.001486 0.161936 -0.094980 5C 2dxy 0.010349 -0.009971 -0.017987 0.013748 0.106881 -0.078543 5C 1f0 0.005527 -0.014535 0.011921 -0.000958 -0.021146 0.025327 5C 1f+1 0.015347 -0.026266 -0.007453 -0.000104 0.000929 0.017051 5C 1f-1 0.002529 0.003445 0.000350 -0.001548 -0.000183 0.011086 5C 1f+2 -0.000813 0.005662 -0.005767 0.001758 -0.024072 0.003417 5C 1f-2 -0.016476 0.013631 -0.004710 0.003909 -0.020868 -0.009092 5C 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0.022451 31O 2dx2y2 0.005451 0.004905 -0.003982 -0.006100 0.004133 0.000069 31O 2dxy -0.009778 0.012001 0.003735 -0.002658 -0.019266 -0.024961 31O 1f0 0.012457 -0.017462 -0.013084 0.001164 -0.011527 -0.000895 31O 1f+1 -0.013999 0.021558 0.000162 -0.004381 0.002248 -0.035912 31O 1f-1 -0.005857 0.004111 0.006442 0.009694 0.012038 0.011313 31O 1f+2 -0.028173 0.029150 0.005622 0.003481 0.026582 -0.023799 31O 1f-2 -0.007867 0.008289 0.004023 -0.003342 -0.000038 -0.000334 31O 1f+3 -0.032601 0.026528 0.003286 -0.007252 0.016772 -0.029537 31O 1f-3 -0.025703 0.022222 0.002884 -0.010633 0.034397 -0.041760 32O 1s 0.000348 0.000074 0.000307 0.000126 0.001686 -0.000427 32O 2s 0.001079 0.000265 0.000902 0.000422 0.005745 -0.001351 32O 3s -0.009653 -0.003238 -0.006988 -0.004329 -0.062230 0.013349 32O 4s 0.023212 0.009080 0.013742 0.010726 0.164973 -0.034678 32O 5s -0.061235 -0.011285 -0.048045 -0.019540 -0.248716 0.078557 32O 1pz -0.001281 -0.000250 -0.000980 -0.000746 -0.001669 0.004048 32O 1px 0.002880 0.000071 0.002346 0.000731 0.002296 -0.003096 32O 1py -0.001183 0.000132 -0.001142 -0.000267 0.000648 0.003713 32O 2pz 0.001010 -0.016464 0.003964 -0.017010 -0.000270 0.001174 32O 2px -0.002083 -0.006205 -0.000175 -0.007141 0.015604 0.006832 32O 2py -0.000967 0.000682 -0.002277 0.000518 -0.001692 -0.007317 32O 3pz -0.003560 -0.028148 0.000488 -0.030725 0.013799 0.033977 32O 3px 0.002913 -0.014860 0.008291 -0.012410 -0.060839 0.007932 32O 3py -0.017604 -0.000177 -0.012876 -0.004261 -0.071579 0.033263 32O 1dz2 0.004443 0.004879 0.001238 0.006855 0.024404 -0.007120 32O 1dxz 0.003209 -0.004357 0.000961 -0.005078 0.040571 -0.000183 32O 1dyz 0.001312 -0.008360 0.002259 -0.008927 0.009776 0.004979 32O 1dx2y2 -0.001604 -0.004824 0.003777 -0.005027 -0.060347 0.004993 32O 1dxy -0.005107 -0.003693 -0.002050 -0.004858 -0.022651 0.004988 32O 2dz2 -0.001423 -0.006131 -0.000219 -0.006881 -0.007771 0.004745 32O 2dxz -0.001238 0.007489 -0.002360 0.007158 -0.016675 -0.003972 32O 2dyz -0.001430 -0.007409 0.000028 -0.008123 -0.001250 0.004943 32O 2dx2y2 0.001548 0.003850 -0.000187 0.004254 0.025597 -0.003851 32O 2dxy 0.004097 -0.003304 0.004702 -0.002445 0.007289 -0.001564 32O 1f0 0.006603 -0.014881 0.010542 -0.015734 0.015189 0.003245 32O 1f+1 -0.005736 -0.023286 -0.000859 -0.032324 -0.006253 0.019022 32O 1f-1 -0.000956 0.003948 -0.002929 0.005394 -0.016347 -0.000581 32O 1f+2 -0.001233 0.001581 -0.002785 0.005253 -0.001035 0.000315 32O 1f-2 -0.001653 -0.004830 -0.003039 -0.008138 -0.013864 0.004972 32O 1f+3 0.009562 -0.003164 0.009846 -0.003925 0.031294 -0.010065 32O 1f-3 -0.002290 0.002533 -0.007217 0.002473 -0.011475 0.003655 33O 1s 0.000279 0.000180 0.000084 0.000080 -0.000542 0.002587 33O 2s 0.001566 0.001315 0.000036 -0.000165 -0.001762 0.010878 33O 3s -0.033360 -0.033123 0.003616 0.008981 0.017124 -0.181219 33O 4s 0.132060 0.141457 -0.022974 -0.050332 -0.048030 0.683467 33O 5s 0.003756 -0.034417 0.054739 0.062036 -0.241634 -0.199030 33O 1pz -0.012237 -0.008857 0.003805 0.005319 0.003898 -0.024735 33O 1px 0.008492 0.010231 0.002424 0.001911 -0.000610 0.042108 33O 1py 0.001681 -0.006646 0.001101 0.006523 0.000045 0.000886 33O 2pz 0.070182 0.056870 -0.014620 -0.022197 -0.034706 0.210665 33O 2px -0.064660 -0.076793 -0.000433 0.009843 0.014322 -0.303758 33O 2py -0.007123 0.024745 0.001156 -0.018944 -0.008955 0.011025 33O 3pz -0.012261 0.048800 0.021713 -0.010801 -0.117189 0.137324 33O 3px 0.003380 0.014960 -0.018006 -0.007607 0.145730 0.065922 33O 3py 0.038341 -0.010434 -0.025885 0.014506 -0.028045 0.098301 33O 1dz2 0.002217 -0.049578 -0.017198 0.010058 -0.008973 -0.107081 33O 1dxz 0.013030 -0.013844 -0.005911 0.013965 -0.009154 -0.013656 33O 1dyz -0.039883 -0.016996 0.018067 0.011137 -0.027350 -0.099304 33O 1dx2y2 0.039867 -0.002783 -0.013992 0.011105 0.000577 0.079581 33O 1dxy 0.008316 0.008868 0.009618 0.012743 -0.013043 0.037628 33O 2dz2 -0.001882 0.013073 0.008672 -0.007983 -0.003139 0.027630 33O 2dxz -0.025766 -0.018089 0.006971 0.003123 0.018856 -0.084792 33O 2dyz 0.011967 0.005064 -0.007964 -0.002649 0.006730 0.030594 33O 2dx2y2 0.003993 0.019881 0.005170 -0.007448 -0.004396 0.042513 33O 2dxy -0.000197 -0.001422 -0.000279 -0.001280 0.011218 -0.013037 33O 1f0 -0.022079 -0.021063 0.013620 -0.003950 -0.029866 -0.080593 33O 1f+1 0.018533 0.026890 0.001694 0.001953 0.014108 0.098431 33O 1f-1 0.000061 0.010066 -0.007503 -0.007659 -0.010536 -0.020341 33O 1f+2 0.021588 0.026373 0.001428 -0.006644 0.022928 0.100666 33O 1f-2 0.015834 0.016742 0.000077 -0.001709 0.027236 0.067990 33O 1f+3 0.032449 0.031337 0.004043 -0.009535 0.024597 0.121898 33O 1f-3 0.028068 0.025339 -0.005563 0.001319 0.002698 0.083592 34O 1s -0.000192 0.000258 0.000061 -0.000161 -0.000397 -0.000428 34O 2s -0.001323 0.001462 -0.000245 -0.000330 -0.001359 -0.001954 34O 3s 0.032024 -0.030975 0.010421 0.000410 0.014069 0.034182 34O 4s -0.129718 0.126369 -0.055629 0.010836 -0.043749 -0.140496 34O 5s -0.005528 -0.041323 0.090893 -0.018566 -0.207709 0.188571 34O 1pz 0.003871 0.002734 0.005343 -0.001582 0.001999 -0.002033 34O 1px 0.014829 -0.012211 0.002220 0.001071 0.003094 0.006798 34O 1py -0.002284 0.007260 -0.005582 0.004898 -0.002816 -0.004705 34O 2pz -0.010511 -0.016762 -0.012847 0.001558 -0.011274 0.017617 34O 2px -0.097330 0.079476 -0.024540 0.000970 -0.029727 -0.047194 34O 2py 0.012133 -0.029492 0.014047 -0.015654 0.022234 0.018716 34O 3pz 0.011460 0.033954 0.000433 0.009397 0.000279 -0.068110 34O 3px 0.018019 0.008304 0.037357 0.013820 -0.157510 0.032974 34O 3py 0.036483 -0.001033 0.017009 0.020454 0.044034 0.038379 34O 1dz2 -0.028884 -0.025902 -0.013777 -0.018305 0.003357 0.007060 34O 1dxz 0.012588 -0.031309 -0.007398 -0.003921 0.001307 0.031007 34O 1dyz -0.003637 0.029617 -0.016487 0.020423 0.025084 -0.032419 34O 1dx2y2 -0.032578 -0.004429 -0.015351 -0.009721 0.009872 -0.012174 34O 1dxy -0.027987 0.026265 0.003588 -0.000493 0.003663 -0.027165 34O 2dz2 0.023610 -0.002465 0.010538 0.008508 0.006061 0.003878 34O 2dxz 0.002183 0.001782 0.002406 0.005498 -0.003915 0.003162 34O 2dyz 0.001576 -0.009294 0.001768 -0.007963 -0.010781 0.006699 34O 2dx2y2 -0.013905 0.021760 -0.001648 0.007098 -0.014779 -0.006849 34O 2dxy 0.012280 -0.009656 0.004434 -0.000978 0.010368 0.010837 34O 1f0 -0.020433 0.023646 0.002348 -0.001328 0.008511 -0.030294 34O 1f+1 0.015234 -0.015486 0.013693 0.008706 -0.010478 -0.007870 34O 1f-1 0.000943 -0.008381 -0.001999 -0.004590 -0.009894 0.021976 34O 1f+2 0.030756 -0.031534 0.008821 -0.002646 -0.021673 0.043619 34O 1f-2 0.014282 -0.012507 0.002998 -0.004970 0.018937 0.024510 34O 1f+3 0.030252 -0.024170 0.000125 -0.010908 -0.029130 0.040976 34O 1f-3 0.027442 -0.025131 0.001402 0.006207 -0.019680 0.017992 35O 1s 0.000373 0.000316 -0.000014 -0.000068 -0.000304 0.001886 35O 2s 0.001793 0.001645 0.000190 0.000248 -0.001048 0.008244 35O 3s -0.034067 -0.033065 -0.006302 -0.011423 0.009284 -0.144098 35O 4s 0.129981 0.124423 0.034881 0.065451 -0.025774 0.563690 35O 5s -0.023463 0.003456 -0.038541 -0.147103 -0.214457 -0.402107 35O 1pz -0.003497 0.001206 -0.003499 -0.004518 0.004183 -0.000767 35O 1px -0.013758 -0.013716 -0.000618 -0.002041 0.001770 -0.032861 35O 1py -0.002091 -0.009689 -0.000789 -0.004816 0.002278 -0.014253 35O 2pz 0.014810 -0.002567 0.011956 0.010659 -0.024833 0.004333 35O 2px 0.084092 0.083013 0.012978 0.025032 -0.016128 0.248746 35O 2py 0.019652 0.050587 0.004529 0.021505 -0.017911 0.104705 35O 3pz 0.000929 0.009690 -0.001358 0.035792 -0.008008 0.216377 35O 3px -0.036512 -0.061610 -0.012594 -0.084376 -0.132926 -0.060787 35O 3py 0.021597 -0.049059 0.017942 -0.023144 -0.074390 0.102771 35O 1dz2 0.016136 -0.036929 0.013436 -0.021994 -0.015935 -0.062133 35O 1dxz -0.011422 -0.033996 0.009416 0.003863 0.003685 -0.094895 35O 1dyz -0.039901 -0.013016 -0.018839 -0.011286 -0.024630 -0.105731 35O 1dx2y2 0.034558 0.002572 0.010762 -0.005160 0.003677 0.071211 35O 1dxy -0.004616 -0.013683 0.004510 -0.001086 -0.000420 -0.030029 35O 2dz2 -0.016759 0.000678 -0.011149 0.002414 0.010995 -0.025660 35O 2dxz 0.002296 0.009590 -0.002984 0.004545 -0.012993 0.017692 35O 2dyz 0.013098 0.005110 0.007170 0.001356 0.004739 0.023732 35O 2dx2y2 0.005917 0.014839 -0.004608 0.008259 -0.003432 0.037580 35O 2dxy 0.013431 0.019075 0.002890 0.007416 -0.010938 0.054665 35O 1f0 0.019403 0.024405 -0.001691 0.005798 0.019172 0.114193 35O 1f+1 -0.017331 -0.023198 -0.013072 -0.001772 -0.032475 -0.060137 35O 1f-1 -0.001354 -0.010550 -0.002604 0.005470 -0.000911 -0.001260 35O 1f+2 -0.025684 -0.022323 -0.009850 -0.002163 -0.007303 -0.129726 35O 1f-2 -0.016908 -0.015903 0.003086 -0.002110 -0.030947 -0.068684 35O 1f+3 -0.035414 -0.030398 -0.000859 -0.008646 -0.025283 -0.142830 35O 1f-3 -0.015289 -0.014074 0.004110 -0.014926 -0.011349 -0.065729 642 643 644 645 646 647 5.73555 5.73718 5.74392 5.76287 5.76353 5.76965 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000313 0.000027 -0.000020 -0.000067 -0.000070 -0.001677 0Cu 2s 0.000298 0.000019 -0.000072 -0.000064 -0.000146 -0.005072 0Cu 3s 0.004812 0.000401 -0.000396 -0.001024 -0.001206 -0.031502 0Cu 4s -0.006894 -0.000470 0.001077 0.001787 0.002665 0.085095 0Cu 5s -0.001440 -0.008554 -0.009805 -0.022651 -0.025391 -0.487360 0Cu 6s -0.018938 0.004034 -0.005165 0.024442 0.014259 -0.015490 0Cu 1pz 0.004987 -0.000223 -0.001189 -0.002824 0.004140 -0.003169 0Cu 1px 0.002748 -0.000075 -0.000352 0.000051 0.001868 0.009592 0Cu 1py -0.004624 -0.000046 -0.000062 -0.004244 -0.002512 0.002093 0Cu 2pz -0.020412 0.000887 0.004850 0.013325 -0.019392 0.013515 0Cu 2px -0.011306 0.000298 0.001435 -0.000179 -0.008771 -0.040933 0Cu 2py 0.018944 0.000195 0.000279 0.019934 0.011946 -0.008902 0Cu 3pz 0.039251 -0.001562 -0.009129 -0.042612 0.060568 -0.032136 0Cu 3px 0.022311 -0.000659 -0.002727 -0.000017 0.027392 0.097762 0Cu 3py -0.036765 -0.000432 -0.000694 -0.062681 -0.039021 0.020955 0Cu 1dz2 -0.004111 -0.002987 0.008838 0.003242 -0.003815 -0.025862 0Cu 1dxz 0.004683 0.001401 -0.004725 -0.004702 0.006159 -0.034582 0Cu 1dyz 0.006416 -0.006284 0.019201 0.001922 0.003133 -0.007062 0Cu 1dx2y2 0.009079 -0.000054 0.000969 0.000692 0.005041 0.051307 0Cu 1dxy -0.004597 -0.002509 0.007531 -0.008150 -0.004264 0.022418 0Cu 2dz2 0.007926 0.003320 -0.028393 -0.008847 0.010464 0.068575 0Cu 2dxz -0.009645 -0.002961 0.012245 0.012797 -0.016520 0.091857 0Cu 2dyz -0.019005 0.005017 -0.065027 -0.005489 -0.007930 0.018388 0Cu 2dx2y2 -0.022337 -0.001152 -0.005011 -0.001958 -0.013347 -0.136223 0Cu 2dxy 0.008351 0.002114 -0.025671 0.021509 0.011640 -0.059329 0Cu 3dz2 0.007504 0.006035 0.104421 0.023071 -0.027041 -0.149033 0Cu 3dxz -0.004362 0.003984 -0.024505 -0.035009 0.041578 -0.198842 0Cu 3dyz 0.052610 0.021712 0.261448 0.013963 0.021897 -0.038707 0Cu 3dx2y2 0.032132 0.005851 0.030973 0.006352 0.033542 0.295271 0Cu 3dxy 0.014799 0.008038 0.103998 -0.053101 -0.029733 0.127716 0Cu 4pz -0.118533 0.001583 0.034744 0.294529 -0.399358 0.092341 0Cu 4px -0.064357 0.005405 0.013718 0.015320 -0.176492 -0.285068 0Cu 4py 0.113086 0.002566 0.001489 0.420224 0.280557 -0.069906 0Cu 4dz2 0.004417 0.144489 -0.182073 0.020148 -0.052505 -0.075357 0Cu 4dxz -0.010231 -0.034141 0.032154 -0.049186 0.033720 -0.116037 0Cu 4dyz 0.050371 0.381950 -0.507019 0.022758 -0.035137 -0.008844 0Cu 4dx2y2 0.009684 0.054601 -0.057829 0.034369 0.042941 0.211572 0Cu 4dxy -0.008158 0.149314 -0.192706 -0.036499 -0.046756 0.107070 0Cu 1f0 0.076072 -0.147624 0.167731 0.154277 0.223341 -0.268039 0Cu 1f+1 -0.227532 0.187273 -0.124914 0.131955 -0.116223 0.210873 0Cu 1f-1 0.022086 -0.239101 0.279549 0.498349 -0.080654 0.019600 0Cu 1f+2 0.315683 -0.146919 0.064999 -0.180415 0.428864 0.336941 0Cu 1f-2 0.192614 0.464614 -0.481308 0.283637 0.243705 0.119821 0Cu 1f+3 -0.289915 -0.047583 0.075407 -0.039663 -0.316931 0.405312 0Cu 1f-3 0.215585 -0.276717 0.284319 0.151129 0.114914 0.236368 1Cu 1s -0.000256 0.000087 0.000030 -0.000072 -0.000071 0.001664 1Cu 2s -0.000255 0.000113 0.000057 -0.000062 -0.000142 0.005055 1Cu 3s -0.003959 0.001384 0.000507 -0.001098 -0.001218 0.031301 1Cu 4s 0.005756 -0.002274 -0.000994 0.001798 0.002605 -0.084763 1Cu 5s -0.002297 -0.004295 0.003235 -0.021765 -0.024201 0.487192 1Cu 6s 0.017437 0.007012 0.005493 0.023856 0.014646 0.014953 1Cu 1pz 0.005012 0.000164 -0.001187 0.002846 -0.004126 -0.003166 1Cu 1px 0.002682 0.000043 -0.000404 0.000013 -0.001808 0.009611 1Cu 1py -0.004670 0.000046 -0.000051 0.004215 0.002538 0.002063 1Cu 2pz -0.020520 -0.000644 0.004840 -0.013419 0.019340 0.013500 1Cu 2px -0.011016 -0.000171 0.001662 -0.000093 0.008517 -0.041020 1Cu 2py 0.019149 -0.000195 0.000233 -0.019810 -0.012057 -0.008762 1Cu 3pz 0.039450 0.001095 -0.009111 0.042783 -0.060484 -0.032085 1Cu 3px 0.021751 0.000422 -0.003240 0.000645 -0.026805 0.098019 1Cu 3py -0.037283 0.000417 -0.000551 0.062411 0.039308 0.020493 1Cu 1dz2 0.003906 -0.003009 -0.008928 0.003366 -0.003675 0.025886 1Cu 1dxz -0.004933 0.001431 0.004644 -0.004525 0.006233 0.034563 1Cu 1dyz -0.006544 -0.006281 -0.019122 0.001934 0.003199 0.007120 1Cu 1dx2y2 -0.008745 0.000197 -0.000968 0.000408 0.004812 -0.051296 1Cu 1dxy 0.004709 -0.002404 -0.007481 -0.008207 -0.004302 -0.022337 1Cu 2dz2 -0.007469 0.003258 0.028688 -0.009128 0.010082 -0.068691 1Cu 2dxz 0.010207 -0.003076 -0.012020 0.012288 -0.016704 -0.091789 1Cu 2dyz 0.019218 0.004921 0.064888 -0.005508 -0.008201 -0.018691 1Cu 2dx2y2 0.021569 -0.001718 0.005022 -0.001244 -0.012789 0.136161 1Cu 2dxy -0.008608 0.001848 0.025573 0.021652 0.011722 0.059047 1Cu 3dz2 -0.008205 0.006801 -0.105321 0.023312 -0.026192 0.149688 1Cu 3dxz 0.003464 0.004280 0.023950 -0.033535 0.042049 0.198539 1Cu 3dyz -0.052682 0.022294 -0.261308 0.013984 0.023017 0.040300 1Cu 3dx2y2 -0.030908 0.006379 -0.031159 0.005099 0.032625 -0.295014 1Cu 3dxy -0.014347 0.008501 -0.103968 -0.053471 -0.029839 -0.126586 1Cu 4pz -0.118316 -0.000073 0.035206 -0.294586 0.398671 0.092139 1Cu 4px -0.065637 -0.004577 0.013490 -0.017236 0.174732 -0.286086 1Cu 4py 0.115015 -0.002466 0.000225 -0.418715 -0.282045 -0.066363 1Cu 4dz2 -0.003651 0.148392 0.180807 0.020222 -0.052362 0.074261 1Cu 4dxz 0.007413 -0.032151 -0.034242 -0.048694 0.033267 0.116762 1Cu 4dyz -0.045627 0.386814 0.505291 0.021858 -0.035253 0.003297 1Cu 4dx2y2 -0.006085 0.052651 0.062142 0.033093 0.043094 -0.213255 1Cu 4dxy 0.009338 0.149458 0.193158 -0.036819 -0.047445 -0.108857 1Cu 1f0 0.071778 0.150018 0.164789 -0.157121 -0.224661 -0.265805 1Cu 1f+1 -0.222030 -0.186810 -0.123338 -0.133777 0.116362 0.209956 1Cu 1f-1 0.026819 0.241244 0.277508 -0.498758 0.081331 0.022415 1Cu 1f+2 0.325669 0.142229 0.067307 0.183419 -0.425992 0.338295 1Cu 1f-2 0.195807 -0.467324 -0.477420 -0.281663 -0.242144 0.120834 1Cu 1f+3 -0.280031 0.048836 0.082856 0.039938 0.319076 0.403505 1Cu 1f-3 0.226740 0.277139 0.286362 -0.149006 -0.115816 0.238079 2C 1s -0.000066 0.001579 0.000003 0.000149 -0.000052 0.000073 2C 2s 0.000420 0.000851 -0.000599 0.000250 -0.000017 0.000273 2C 3s -0.004686 0.020401 0.021277 -0.003838 -0.000025 -0.007196 2C 4s -0.060009 -0.050670 -0.053635 0.015464 -0.000293 0.028047 2C 5s 0.356961 0.265326 -0.137980 -0.027766 0.052605 0.008481 2C 1pz -0.007678 -0.000558 0.006283 -0.005421 0.001700 -0.004044 2C 1px -0.003880 0.000308 -0.003953 0.014966 -0.005941 0.010000 2C 1py 0.001688 -0.002223 0.001841 0.002407 -0.001219 0.000672 2C 2pz -0.011101 -0.002243 -0.054733 0.073332 -0.024331 0.048809 2C 2px 0.025768 -0.009905 0.100162 -0.183535 0.069309 -0.127924 2C 2py -0.076466 0.029116 0.006040 -0.025997 0.011711 -0.010283 2C 3pz 0.060543 0.068463 -0.022977 -0.024745 0.016305 0.007255 2C 3px 0.008666 0.027613 -0.062366 0.061420 -0.024827 0.005599 2C 3py 0.070030 0.000324 -0.030330 0.005982 0.004100 0.001532 2C 1dz2 -0.001767 -0.007263 -0.012422 0.016840 -0.005496 0.008645 2C 1dxz 0.000510 -0.002986 0.015447 -0.026054 0.009400 -0.013256 2C 1dyz 0.003014 -0.010968 -0.002901 -0.000154 0.000287 0.000345 2C 1dx2y2 0.000843 0.005024 0.002301 -0.003071 0.000680 -0.000978 2C 1dxy 0.004468 -0.001152 0.010944 -0.017441 0.006769 -0.010042 2C 2dz2 -0.005247 0.006771 -0.029682 0.055817 -0.021779 0.045010 2C 2dxz -0.000792 0.016510 0.036726 -0.084777 0.033619 -0.066701 2C 2dyz -0.010655 -0.031950 -0.005857 0.003024 0.000848 0.000793 2C 2dx2y2 0.022555 0.002140 0.009083 -0.010415 0.004521 -0.012803 2C 2dxy 0.014510 -0.007282 0.019813 -0.057681 0.019509 -0.045835 2C 1f0 0.002999 -0.014827 -0.017221 0.035888 -0.013726 0.024454 2C 1f+1 0.012818 -0.025654 0.008952 -0.036910 0.016301 -0.023853 2C 1f-1 0.002331 -0.023628 -0.012798 0.014776 -0.003272 0.010116 2C 1f+2 -0.003843 0.027464 0.008439 -0.009924 0.003979 -0.008743 2C 1f-2 0.004265 -0.008709 0.014804 -0.047762 0.015070 -0.028218 2C 1f+3 0.000140 0.004030 0.006421 -0.014897 0.002754 -0.010582 2C 1f-3 0.003495 -0.022891 -0.007149 0.008945 -0.003413 0.005685 3C 1s -0.000146 -0.001574 0.000028 0.000020 0.000070 0.000030 3C 2s 0.003159 -0.000808 -0.000447 0.000050 0.000108 -0.000135 3C 3s -0.085688 -0.023056 0.019284 0.000129 -0.002094 0.009104 3C 4s 0.096624 0.065238 -0.063069 -0.000400 0.009624 -0.036793 3C 5s 0.709044 -0.267114 -0.027061 -0.023944 -0.085737 -0.010053 3C 1pz -0.016323 0.001692 0.001311 0.002294 0.004881 -0.002990 3C 1px -0.007312 0.000484 0.006449 -0.005849 -0.014971 0.010861 3C 1py 0.019596 -0.000102 -0.000565 -0.001386 -0.003408 0.000779 3C 2pz 0.054853 -0.020312 0.000159 -0.021033 -0.049731 0.034971 3C 2px -0.010796 -0.008576 -0.121395 0.072220 0.192866 -0.134995 3C 2py 0.022343 -0.013583 -0.005368 0.009619 0.021242 -0.007216 3C 3pz 0.065299 0.000196 -0.014916 0.003435 0.006547 -0.003913 3C 3px 0.047144 -0.002904 0.052049 -0.028024 -0.071922 -0.001666 3C 3py -0.203575 0.074439 0.033648 0.001954 0.002715 0.006907 3C 1dz2 -0.000265 -0.000742 0.006230 -0.002936 -0.008220 0.004955 3C 1dxz 0.004436 0.004802 -0.009393 0.004839 0.011850 -0.006700 3C 1dyz -0.010349 -0.009536 -0.005499 0.003683 0.010832 -0.004772 3C 1dx2y2 -0.014986 -0.007453 -0.006503 0.004795 0.013781 -0.007144 3C 1dxy -0.004184 -0.007075 0.018850 -0.009685 -0.027786 0.014280 3C 2dz2 0.018029 0.000609 0.004706 -0.009401 -0.027402 0.022331 3C 2dxz 0.012172 0.010169 -0.021732 0.012036 0.039643 -0.030611 3C 2dyz -0.026730 -0.032144 -0.009488 0.014018 0.033208 -0.027578 3C 2dx2y2 0.004053 0.016262 -0.014306 0.018393 0.046961 -0.037960 3C 2dxy 0.004773 -0.014371 0.047103 -0.036052 -0.089690 0.075470 3C 1f0 -0.008688 -0.002495 0.002293 0.002720 0.000828 -0.000416 3C 1f+1 0.022775 0.018781 0.001313 -0.005186 -0.009667 0.004692 3C 1f-1 -0.003516 -0.000957 -0.008123 0.005645 0.020417 -0.012810 3C 1f+2 -0.031802 -0.017240 -0.007826 0.011072 0.034288 -0.020143 3C 1f-2 -0.026393 -0.026547 0.016736 -0.009672 -0.031197 0.019431 3C 1f+3 0.031572 0.030536 -0.018620 0.014941 0.034481 -0.027446 3C 1f-3 -0.032349 -0.023763 -0.013580 0.015022 0.041654 -0.026765 4C 1s 0.003173 -0.009033 -0.002112 -0.000113 0.000453 0.000267 4C 2s 0.005432 -0.016262 -0.003492 -0.000335 0.000917 0.000508 4C 3s 0.010502 0.192644 -0.024035 0.019294 -0.018747 -0.002502 4C 4s -0.172868 -0.537314 0.197537 -0.089730 0.071946 0.007449 4C 5s -0.152310 -0.629848 0.060863 -0.016530 0.074173 0.006953 4C 1pz 0.002980 0.030553 0.012323 0.000821 -0.002101 -0.007200 4C 1px -0.002792 0.007495 -0.033595 -0.000553 0.000535 0.018671 4C 1py 0.004103 0.021070 -0.006669 0.000349 -0.001242 0.003018 4C 2pz -0.188662 -0.102766 -0.259300 0.139682 -0.042206 0.174457 4C 2px 0.102273 -0.039829 0.979410 -0.460226 0.168633 -0.500618 4C 2py -0.071361 -0.066397 0.230797 -0.098653 0.039929 -0.094171 4C 3pz 0.251733 -0.009600 -0.188670 -0.016936 0.069588 -0.005619 4C 3px 0.045004 -0.005665 0.150277 -0.003870 0.015272 0.128336 4C 3py 0.106250 0.004859 -0.047766 -0.012519 0.047488 0.048701 4C 1dz2 -0.032645 0.048810 0.007485 0.001652 -0.000623 -0.008065 4C 1dxz -0.008723 0.023861 0.012533 -0.000146 -0.002046 0.012548 4C 1dyz -0.021532 0.067740 0.020227 -0.000183 -0.004735 -0.003253 4C 1dx2y2 -0.008776 -0.029377 0.001973 -0.002300 -0.000328 0.002809 4C 1dxy -0.007241 0.008641 0.011588 0.000274 0.002320 0.007216 4C 2dz2 0.065303 -0.004452 -0.250033 0.234024 -0.091241 0.184129 4C 2dxz 0.133026 0.015458 0.366156 -0.392659 0.144716 -0.326084 4C 2dyz -0.018286 -0.039966 0.004496 -0.001347 0.004895 0.002796 4C 2dx2y2 -0.020112 -0.024340 0.054145 -0.027708 0.021968 -0.019312 4C 2dxy 0.020031 -0.024244 0.323686 -0.311520 0.110950 -0.241859 4C 1f0 0.021585 -0.015061 0.014310 -0.024241 0.002035 -0.032520 4C 1f+1 0.023285 -0.032615 -0.039072 0.029624 -0.004947 0.030098 4C 1f-1 -0.008468 0.000426 0.003017 -0.018913 0.009963 -0.005891 4C 1f+2 -0.011299 0.022950 -0.015276 -0.004656 0.005388 0.028105 4C 1f-2 -0.004502 -0.000658 -0.013830 0.046161 -0.020244 0.030798 4C 1f+3 -0.014891 0.008314 -0.028620 0.003340 -0.010558 0.036606 4C 1f-3 0.022388 -0.025656 -0.037246 -0.015172 0.004263 0.016906 5C 1s 0.014765 0.009121 -0.001618 0.000032 -0.000230 -0.000224 5C 2s 0.025579 0.016408 -0.002607 -0.000010 -0.000656 -0.000260 5C 3s 0.027336 -0.190895 -0.019399 0.003449 0.030677 -0.016223 5C 4s -0.753438 0.524120 0.159093 -0.015609 -0.140218 0.081431 5C 5s -0.249983 0.633237 0.014907 0.029126 -0.056820 0.005297 5C 1pz -0.004970 -0.019188 -0.009321 -0.000133 0.001089 -0.005484 5C 1px -0.002266 -0.011787 0.034612 0.001026 0.001404 0.015853 5C 1py 0.010429 0.031666 0.004430 0.000317 -0.001376 0.002850 5C 2pz -0.196602 0.061846 0.328333 -0.052030 -0.159975 0.157717 5C 2px -0.292036 0.031066 -0.961930 0.156982 0.455584 -0.482201 5C 2py 0.329895 -0.117892 -0.213036 0.032587 0.108563 -0.098443 5C 3pz 0.387151 -0.003000 0.008294 -0.003206 -0.050152 -0.061761 5C 3px 0.280827 -0.005087 -0.199926 -0.001149 -0.029900 0.134802 5C 3py -0.618939 -0.013527 0.024235 0.007987 0.084126 0.060642 5C 1dz2 0.036158 0.007766 0.000729 -0.001474 0.000435 -0.006891 5C 1dxz -0.029548 -0.028246 0.001593 0.002202 -0.000086 0.007285 5C 1dyz 0.124478 0.057826 -0.020735 0.000473 0.000698 0.001649 5C 1dx2y2 0.044152 0.048418 -0.009222 0.000985 0.001039 0.003810 5C 1dxy 0.062815 0.042744 0.001598 0.003161 -0.001413 -0.012223 5C 2dz2 0.168212 -0.025267 0.112484 -0.046682 -0.131071 0.111070 5C 2dxz 0.122392 -0.008495 -0.227094 0.068381 0.214694 -0.168124 5C 2dyz 0.004582 -0.038945 -0.194947 0.070025 0.199967 -0.158672 5C 2dx2y2 -0.236298 0.023777 -0.237802 0.089268 0.237409 -0.187704 5C 2dxy -0.011051 -0.010409 0.388607 -0.146445 -0.387077 0.307115 5C 1f0 0.077653 0.013615 -0.028653 0.003065 -0.008741 -0.022051 5C 1f+1 0.079148 0.023994 0.005228 0.001431 0.020614 0.009456 5C 1f-1 0.010455 0.002747 0.007113 -0.012050 -0.021272 0.013576 5C 1f+2 0.037617 0.000680 0.028561 -0.011192 -0.024496 0.041061 5C 1f-2 -0.053636 -0.017536 0.016555 0.017009 0.032285 -0.001818 5C 1f+3 0.076542 0.025094 0.022740 0.002815 -0.014384 0.036730 5C 1f-3 -0.092878 -0.029027 0.038589 -0.010694 -0.038129 0.041323 6C 1s -0.014607 0.009227 0.001646 -0.000044 -0.000338 0.000217 6C 2s -0.025338 0.016598 0.002654 -0.000130 -0.000832 0.000264 6C 3s -0.028114 -0.191179 0.019257 0.001698 0.030590 0.015881 6C 4s 0.752235 0.520712 -0.159050 -0.004849 -0.134494 -0.080278 6C 5s 0.260771 0.632162 -0.016480 0.028990 -0.057077 -0.012982 6C 1pz -0.004384 0.019090 -0.009165 0.000063 -0.001184 -0.005734 6C 1px -0.001828 0.012273 0.034675 -0.001011 -0.001442 0.015684 6C 1py 0.009424 -0.031635 0.004370 -0.000271 0.001483 0.003248 6C 2pz -0.202763 -0.058487 0.326414 0.051650 0.158197 0.158873 6C 2px -0.296435 -0.034071 -0.963693 -0.160073 -0.457873 -0.475756 6C 2py 0.340000 0.114297 -0.213410 -0.032231 -0.107587 -0.104117 6C 3pz 0.384499 0.000646 0.004298 0.007237 0.049830 -0.055971 6C 3px 0.277768 0.002252 -0.202354 0.004452 0.029178 0.138648 6C 3py -0.613019 0.017356 0.028802 -0.014032 -0.081815 0.052227 6C 1dz2 -0.036071 0.007948 -0.000914 -0.001663 0.000284 0.006911 6C 1dxz 0.029193 -0.028599 -0.001784 0.002409 0.000213 -0.007455 6C 1dyz -0.123200 0.058719 0.021131 -0.000453 -0.000124 -0.001683 6C 1dx2y2 -0.043049 0.048539 0.009190 0.000791 0.000844 -0.003475 6C 1dxy -0.061941 0.043196 -0.001479 0.002773 -0.001858 0.012493 6C 2dz2 -0.168400 -0.024806 -0.111245 -0.048337 -0.131347 -0.109162 6C 2dxz -0.124032 -0.006123 0.227591 0.068358 0.214054 0.168065 6C 2dyz -0.002575 -0.038496 0.195148 0.069572 0.199436 0.156005 6C 2dx2y2 0.239888 0.023792 0.240908 0.091042 0.239537 0.184482 6C 2dxy 0.014844 -0.012327 -0.388570 -0.147727 -0.386676 -0.305365 6C 1f0 0.078175 -0.014343 -0.028660 -0.002723 0.009121 -0.022203 6C 1f+1 0.078538 -0.024386 0.005334 -0.000699 -0.019791 0.009522 6C 1f-1 0.010233 -0.002846 0.007215 0.012043 0.021067 0.013459 6C 1f+2 0.038003 -0.000911 0.028482 0.011424 0.024674 0.040389 6C 1f-2 -0.052311 0.017856 0.016504 -0.017584 -0.032508 -0.001748 6C 1f+3 0.076067 -0.025614 0.022699 -0.001892 0.014986 0.036552 6C 1f-3 -0.092012 0.029524 0.038884 0.010023 0.037539 0.041539 7C 1s -0.003157 -0.008927 0.002255 -0.000125 0.000428 -0.000242 7C 2s -0.005443 -0.016080 0.003724 -0.000350 0.000876 -0.000456 7C 3s -0.009302 0.193217 0.022570 0.018244 -0.019443 0.000865 7C 4s 0.168071 -0.544699 -0.196499 -0.087001 0.076405 0.000109 7C 5s 0.153873 -0.632837 -0.056210 -0.013073 0.073376 -0.004550 7C 1pz 0.003661 -0.030472 0.012603 -0.000760 0.002110 -0.006828 7C 1px -0.002843 -0.007667 -0.033399 0.000662 -0.000504 0.018684 7C 1py 0.004447 -0.021117 -0.006632 -0.000256 0.001150 0.003263 7C 2pz -0.198900 0.105686 -0.260276 -0.141125 0.043382 0.171990 7C 2px 0.100926 0.041127 0.978011 0.456411 -0.171189 -0.500725 7C 2py -0.077142 0.069022 0.232760 0.097612 -0.040572 -0.097521 7C 3pz 0.253021 0.001236 -0.192551 0.022703 -0.065557 -0.018239 7C 3px 0.044822 0.012925 0.149319 0.004460 -0.014024 0.126446 7C 3py 0.107285 -0.006274 -0.048628 0.014778 -0.044329 0.041307 7C 1dz2 0.032465 0.048304 -0.008662 0.001890 -0.000527 0.008349 7C 1dxz 0.008576 0.023675 -0.013047 -0.000062 -0.002068 -0.012358 7C 1dyz 0.021249 0.066775 -0.021566 0.000004 -0.004345 0.003554 7C 1dx2y2 0.008894 -0.029402 -0.001674 -0.002168 -0.000360 -0.003279 7C 1dxy 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-0.004213 -0.044232 32O 1f+2 0.003212 -0.007315 -0.011889 0.011823 -0.020375 -0.022970 32O 1f-2 -0.002905 -0.008522 -0.002406 -0.013652 -0.005224 -0.039392 32O 1f+3 -0.011868 0.006000 0.007480 -0.004863 0.014185 -0.017859 32O 1f-3 0.003703 0.001816 -0.000569 -0.013292 -0.011214 -0.013760 33O 1s -0.000882 0.000235 -0.001836 -0.003767 0.001527 0.001653 33O 2s -0.003641 0.000874 -0.006679 -0.010879 0.004428 0.006027 33O 3s 0.058731 -0.003266 0.091650 0.113086 -0.045539 -0.086134 33O 4s -0.218586 -0.013514 -0.300908 -0.324246 0.126611 0.312654 33O 5s -0.053349 0.129687 -0.667140 -0.464279 0.145658 0.449016 33O 1pz 0.010437 -0.006096 0.006496 -0.016515 0.001213 0.003573 33O 1px -0.013029 -0.010796 -0.026695 -0.043206 0.013536 0.012516 33O 1py -0.004144 -0.008055 -0.005894 -0.024012 0.019254 0.009544 33O 2pz -0.089535 0.007309 -0.147095 -0.069009 0.036297 0.098360 33O 2px 0.099677 0.038733 0.206056 0.224435 -0.075730 -0.156407 33O 2py 0.010827 0.020376 -0.011139 0.037497 -0.042158 -0.009346 33O 3pz -0.024773 0.184328 -0.083489 0.123319 -0.073689 -0.121801 33O 3px 0.040362 -0.203275 0.398122 0.127765 -0.027901 -0.128553 33O 3py -0.039764 0.031668 0.124953 0.133782 -0.030753 -0.109823 33O 1dz2 0.013718 0.019732 -0.015139 -0.042233 0.012653 0.012515 33O 1dxz -0.001473 0.013314 -0.009541 -0.003256 0.004732 -0.003198 33O 1dyz 0.030046 0.033419 -0.052166 -0.077631 0.031748 0.010080 33O 1dx2y2 -0.028544 -0.014928 0.002539 0.014152 0.000359 -0.009505 33O 1dxy -0.018090 0.006458 -0.027510 -0.020031 0.000752 -0.007001 33O 2dz2 -0.011385 0.003986 -0.016813 0.019900 -0.015887 0.020247 33O 2dxz 0.033602 -0.011566 0.065784 0.031598 -0.013274 -0.042694 33O 2dyz -0.006918 -0.004060 -0.004222 0.037395 -0.009184 0.014224 33O 2dx2y2 -0.011140 0.001268 -0.028753 -0.029411 0.005930 0.012472 33O 2dxy 0.001484 -0.009010 0.022269 0.008983 -0.005301 -0.015585 33O 1f0 0.042240 0.057588 -0.021068 0.030629 0.008920 -0.004933 33O 1f+1 -0.008240 -0.037743 0.040349 0.020708 0.002426 -0.019240 33O 1f-1 0.016724 0.037388 0.078732 0.137936 -0.047794 -0.059160 33O 1f+2 -0.012107 -0.066008 0.020496 -0.014228 0.024308 -0.003685 33O 1f-2 -0.017391 -0.041293 0.018985 -0.010518 0.010785 0.008385 33O 1f+3 -0.008570 -0.059221 0.066452 0.044656 -0.013965 -0.033178 33O 1f-3 -0.031621 -0.021499 0.068003 0.067284 -0.030085 -0.050124 34O 1s -0.002732 -0.000169 -0.002081 -0.001566 -0.003916 -0.001660 34O 2s -0.011424 -0.000636 -0.007618 -0.004557 -0.011348 -0.005983 34O 3s 0.188389 0.000393 0.104853 0.047209 0.117035 0.082562 34O 4s -0.704039 0.019228 -0.347050 -0.132936 -0.330851 -0.291234 34O 5s 0.171844 -0.139687 -0.644739 -0.156324 -0.431566 -0.416803 34O 1pz -0.007279 0.008549 -0.010837 -0.019445 -0.027230 -0.008713 34O 1px 0.050829 -0.006831 0.028650 0.008269 0.028068 0.009062 34O 1py -0.001708 -0.010773 0.006007 0.006964 0.035717 0.011709 34O 2pz 0.034918 -0.023062 0.029544 0.049287 0.067294 0.026963 34O 2px -0.381814 0.031630 -0.270360 -0.078701 -0.222893 -0.169806 34O 2py 0.042979 0.025636 0.037661 -0.001682 -0.048538 0.000523 34O 3pz -0.092142 0.004345 0.151756 0.027941 0.123332 0.126477 34O 3px -0.028971 -0.277118 -0.373777 -0.026072 -0.021134 0.005495 34O 3py 0.148550 0.063144 -0.120025 -0.070354 -0.172011 -0.160725 34O 1dz2 -0.006073 0.001865 0.012275 0.010145 0.017687 -0.000052 34O 1dxz 0.089890 -0.014956 0.005113 -0.015437 -0.018874 -0.013184 34O 1dyz -0.052296 0.030130 0.051041 0.027865 0.071222 0.003304 34O 1dx2y2 -0.077877 0.025826 0.015344 0.009300 0.025158 0.003014 34O 1dxy -0.114864 0.018167 0.007108 0.010281 0.044960 0.016171 34O 2dz2 0.057511 0.002523 0.037008 -0.002247 0.010341 0.022234 34O 2dxz -0.007602 -0.003157 -0.004062 0.002128 0.020068 -0.010934 34O 2dyz 0.014009 -0.008919 -0.010002 -0.009621 -0.035793 0.001137 34O 2dx2y2 -0.074234 -0.008722 -0.060085 -0.022326 -0.042192 -0.026361 34O 2dxy 0.053700 0.006762 0.039568 -0.007639 -0.014319 0.032184 34O 1f0 -0.099935 0.052327 0.009878 -0.003491 -0.021909 0.010354 34O 1f+1 0.049844 -0.029313 -0.040187 -0.003503 -0.038134 -0.017011 34O 1f-1 0.021237 -0.015308 0.000972 -0.016351 0.018771 0.004810 34O 1f+2 0.103965 -0.047642 -0.077353 -0.023750 -0.072088 -0.038232 34O 1f-2 0.012139 0.023526 -0.080074 -0.055702 -0.126274 -0.068795 34O 1f+3 0.124246 -0.088006 -0.009400 0.009889 0.047084 0.006465 34O 1f-3 0.115171 -0.049717 -0.042493 0.003369 -0.019870 -0.019103 35O 1s -0.000342 0.000074 0.002678 0.003723 -0.001474 -0.001848 35O 2s -0.001592 0.000518 0.010325 0.010840 -0.004324 -0.006804 35O 3s 0.029150 -0.002238 -0.154016 -0.115637 0.046642 0.096103 35O 4s -0.123627 -0.010737 0.539396 0.337967 -0.136289 -0.346469 35O 5s 0.185104 0.153155 0.566635 0.530112 -0.218498 -0.378423 35O 1pz 0.004083 -0.013934 0.009905 0.039023 -0.008663 -0.012119 35O 1px 0.004026 0.008573 -0.039645 -0.033255 0.014767 0.013483 35O 1py 0.000086 -0.005426 -0.009250 0.007602 -0.012100 -0.002946 35O 2pz -0.013891 0.034893 0.010383 -0.067335 0.009850 0.014383 35O 2px -0.037656 -0.029880 0.344465 0.238160 -0.097960 -0.182792 35O 2py -0.000257 0.011349 0.139894 0.060825 -0.000947 -0.061116 35O 3pz -0.066093 0.044812 -0.093828 -0.184287 0.077262 0.155124 35O 3px 0.031390 0.260024 0.388061 0.108250 -0.059314 -0.044345 35O 3py -0.056905 0.131094 0.087552 -0.076901 0.003628 0.069831 35O 1dz2 0.004952 0.020823 0.007950 0.037322 -0.015471 0.002786 35O 1dxz 0.011593 0.009483 -0.040491 0.013760 -0.000413 -0.009533 35O 1dyz 0.037080 0.029304 0.011695 0.079283 -0.028543 0.000077 35O 1dx2y2 -0.027627 -0.015098 0.027834 -0.007243 0.010411 0.005129 35O 1dxy 0.011241 0.002219 -0.004185 0.021892 -0.015672 -0.001749 35O 2dz2 0.004552 -0.008796 -0.051036 -0.038840 0.021914 0.018097 35O 2dxz -0.004792 0.010012 0.036564 -0.004733 0.005910 -0.026455 35O 2dyz -0.008665 -0.001889 0.014543 -0.037444 0.010720 -0.016059 35O 2dx2y2 -0.008717 0.002722 0.048741 0.035142 -0.006755 -0.015192 35O 2dxy -0.002818 0.011231 0.075426 0.014162 -0.008364 -0.038433 35O 1f0 -0.010188 -0.046043 -0.007502 -0.019701 -0.011696 0.009641 35O 1f+1 0.032324 0.062465 -0.019729 -0.039698 0.002806 0.017783 35O 1f-1 -0.003603 0.029499 -0.044211 -0.073409 0.023247 0.019661 35O 1f+2 0.054994 0.020505 0.050719 0.097472 -0.053933 -0.054281 35O 1f-2 0.005326 0.062722 -0.047044 -0.080478 0.023898 0.034413 35O 1f+3 0.042443 0.067092 0.007552 0.017966 -0.008737 -0.015931 35O 1f-3 -0.002839 0.031389 0.024422 0.037208 -0.007164 -0.018650 648 649 650 651 652 653 5.82262 5.82399 5.87203 5.93068 6.02176 6.02416 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000464 0.000478 0.015746 0.000484 -0.000103 0.000160 0Cu 2s -0.000611 0.000666 0.027021 0.000802 -0.000181 0.000256 0Cu 3s -0.007419 0.007702 0.262410 0.008010 -0.001727 0.002634 0Cu 4s 0.012732 -0.013417 -0.495726 -0.014971 0.003394 -0.004491 0Cu 5s -0.014368 0.020275 1.701568 0.056612 -0.006229 0.009275 0Cu 6s 0.044248 -0.028847 -0.112966 -0.013625 0.004823 0.004653 0Cu 1pz -0.000687 -0.000855 0.000646 0.000786 -0.000645 0.000299 0Cu 1px 0.000174 -0.000907 -0.001924 0.000192 -0.000210 -0.000050 0Cu 1py 0.001432 -0.000705 0.000807 -0.000020 -0.000046 0.000008 0Cu 2pz 0.001447 0.000765 -0.002609 -0.003320 0.003153 -0.001337 0Cu 2px -0.001750 0.003250 0.007691 -0.000808 0.001028 0.000174 0Cu 2py -0.003242 0.001340 -0.003494 0.000037 0.000206 -0.000006 0Cu 3pz 0.009930 0.023985 0.003003 0.007291 -0.009580 0.003295 0Cu 3px 0.012916 -0.001928 -0.007758 0.001878 -0.003068 -0.000066 0Cu 3py -0.018212 0.011941 0.009521 0.000367 -0.000665 -0.000303 0Cu 1dz2 0.004245 0.006105 0.008119 0.018264 0.007573 -0.001583 0Cu 1dxz -0.004419 -0.012153 0.008945 -0.005463 -0.006927 0.001065 0Cu 1dyz -0.004461 0.000044 0.001948 0.045245 0.006268 -0.001149 0Cu 1dx2y2 -0.007639 0.000098 -0.011465 0.003757 -0.000461 0.000212 0Cu 1dxy 0.010463 -0.007235 -0.008844 0.017407 0.003115 0.000064 0Cu 2dz2 -0.010352 -0.014651 -0.028063 -0.063337 -0.019597 0.003828 0Cu 2dxz 0.010738 0.030207 -0.033071 0.015758 0.015812 -0.002532 0Cu 2dyz 0.012036 0.000730 -0.006017 -0.158146 -0.018729 0.003079 0Cu 2dx2y2 0.019507 -0.000320 0.044561 -0.015102 -0.000037 0.000052 0Cu 2dxy -0.025420 0.018325 0.028539 -0.061016 -0.009009 0.000027 0Cu 3dz2 0.011747 0.012672 0.088092 0.230071 0.039987 -0.006018 0Cu 3dxz -0.010700 -0.033906 0.109949 -0.043322 -0.026146 0.004122 0Cu 3dyz -0.016497 -0.003139 0.016592 0.578189 0.047424 -0.005579 0Cu 3dx2y2 -0.024572 0.003183 -0.155398 0.064827 0.003376 -0.001889 0Cu 3dxy 0.022926 -0.021201 -0.083053 0.224654 0.020757 -0.000227 0Cu 4pz -0.178465 -0.367600 0.052689 -0.019009 0.075195 -0.012180 0Cu 4px -0.145807 -0.053209 -0.184787 -0.011353 0.021392 -0.002879 0Cu 4py 0.349993 -0.212602 -0.068203 -0.005238 0.008599 0.002768 0Cu 4dz2 -0.056300 -0.074961 0.233816 -0.222906 0.003993 -0.007446 0Cu 4dxz 0.028204 0.074377 0.342924 0.054779 -0.037061 -0.001725 0Cu 4dyz -0.070501 -0.141775 0.054404 -0.625678 -0.035062 0.002493 0Cu 4dx2y2 0.069354 -0.041839 -0.566173 -0.097260 -0.019231 0.016840 0Cu 4dxy -0.058331 -0.028710 -0.227857 -0.245210 -0.011430 0.008363 0Cu 1f0 0.146690 -0.025801 0.029808 0.052564 0.003033 0.000731 0Cu 1f+1 -0.027898 -0.093956 -0.023209 -0.061093 -0.011967 0.002879 0Cu 1f-1 0.073659 -0.271767 -0.008402 0.074344 0.013162 -0.001771 0Cu 1f+2 0.179428 0.190041 -0.039713 0.047169 0.006534 -0.000968 0Cu 1f-2 0.192556 -0.089891 -0.009011 -0.154239 -0.018466 0.004947 0Cu 1f+3 -0.165041 -0.052400 -0.049056 0.010812 0.002602 -0.001781 0Cu 1f-3 0.095330 -0.048208 -0.021611 0.088719 0.012698 -0.001542 1Cu 1s 0.000454 -0.000496 0.015728 0.000468 -0.000145 0.000147 1Cu 2s 0.000602 -0.000695 0.026992 0.000789 -0.000253 0.000218 1Cu 3s 0.007270 -0.007999 0.262115 0.007770 -0.002422 0.002397 1Cu 4s -0.012521 0.013946 -0.495205 -0.014674 0.004731 -0.003847 1Cu 5s 0.015165 -0.021024 1.699538 0.057142 -0.010032 0.005064 1Cu 6s -0.045159 0.028147 -0.111232 -0.014378 0.003795 0.001696 1Cu 1pz -0.000689 -0.000886 -0.000658 -0.000803 0.000642 -0.000270 1Cu 1px 0.000144 -0.000932 0.001978 -0.000097 0.000210 -0.000044 1Cu 1py 0.001406 -0.000767 -0.000795 0.000009 0.000039 -0.000002 1Cu 2pz 0.001467 0.000898 0.002652 0.003394 -0.003141 0.001217 1Cu 2px -0.001618 0.003359 -0.007929 0.000383 -0.001028 0.000236 1Cu 2py -0.003134 0.001613 0.003443 0.000015 -0.000174 -0.000017 1Cu 3pz 0.009791 0.023658 -0.003045 -0.007494 0.009580 -0.003059 1Cu 3px 0.012573 -0.002177 0.008360 -0.000726 0.003041 -0.000920 1Cu 3py -0.018406 0.011253 -0.009402 -0.000516 0.000574 0.000299 1Cu 1dz2 -0.004194 -0.006149 0.008094 0.018452 0.007447 -0.001709 1Cu 1dxz 0.004439 0.012407 0.008991 -0.005409 -0.006979 0.000943 1Cu 1dyz 0.004423 -0.000079 0.001875 0.045307 0.006642 -0.001363 1Cu 1dx2y2 0.007574 -0.000104 -0.011482 0.004053 -0.000338 0.000215 1Cu 1dxy -0.010441 0.007424 -0.008876 0.017449 0.003244 -0.000013 1Cu 2dz2 0.010228 0.014805 -0.027996 -0.063915 -0.019298 0.004180 1Cu 2dxz -0.010770 -0.030887 -0.033182 0.015558 0.015905 -0.002157 1Cu 2dyz -0.011846 -0.000614 -0.005832 -0.158233 -0.019638 0.003667 1Cu 2dx2y2 -0.019314 0.000310 0.044596 -0.015863 -0.000398 -0.000083 1Cu 2dxy 0.025364 -0.018844 0.028630 -0.061115 -0.009382 0.000198 1Cu 3dz2 -0.011538 -0.013172 0.087965 0.231495 0.039448 -0.006909 1Cu 3dxz 0.010701 0.035405 0.110120 -0.042508 -0.026275 0.003075 1Cu 3dyz 0.015776 0.002862 0.015945 0.577527 0.048598 -0.006799 1Cu 3dx2y2 0.024103 -0.003092 -0.155624 0.065973 0.004264 -0.000855 1Cu 3dxy -0.022873 0.022349 -0.083419 0.224487 0.021548 -0.000297 1Cu 4pz -0.177031 -0.365730 -0.052926 0.020021 -0.077438 0.012876 1Cu 4px -0.143968 -0.052176 0.182292 0.006250 -0.021960 0.005719 1Cu 4py 0.349098 -0.210165 0.067865 0.005841 -0.009401 -0.002003 1Cu 4dz2 0.055437 0.074025 0.235137 -0.222530 0.001427 -0.008417 1Cu 4dxz -0.027186 -0.072728 0.344201 0.053226 -0.038354 -0.002822 1Cu 4dyz 0.067431 0.142161 0.053984 -0.619432 -0.033616 -0.000369 1Cu 4dx2y2 -0.070984 0.040729 -0.568139 -0.097840 -0.019189 0.018730 1Cu 4dxy 0.057733 0.030556 -0.229208 -0.243768 -0.009835 0.008671 1Cu 1f0 0.146502 -0.026412 -0.029264 -0.052307 -0.002812 -0.000374 1Cu 1f+1 -0.027465 -0.094633 0.022485 0.061117 0.011929 -0.002975 1Cu 1f-1 0.072956 -0.271418 0.008979 -0.073954 -0.013525 0.002038 1Cu 1f+2 0.178534 0.189301 0.040573 -0.047001 -0.006732 0.000727 1Cu 1f-2 0.191495 -0.089888 0.007800 0.153407 0.018713 -0.004934 1Cu 1f+3 -0.164680 -0.052454 0.048919 -0.011402 -0.002947 0.001584 1Cu 1f-3 0.095320 -0.048172 0.022535 -0.088694 -0.012984 0.001499 2C 1s 0.000054 0.002662 0.001627 0.001807 -0.000373 -0.001387 2C 2s 0.000142 0.002685 0.001426 0.002977 -0.000012 -0.000350 2C 3s 0.004970 -0.080715 -0.088704 -0.111067 -0.018174 -0.051780 2C 4s -0.053594 0.741466 0.773162 0.862360 0.118113 0.192429 2C 5s 0.039031 -0.409484 -0.108770 -0.154673 -0.121457 -0.316086 2C 1pz 0.000819 -0.011275 -0.011318 -0.016003 0.003555 0.000342 2C 1px 0.000539 0.000092 -0.000344 -0.001555 -0.014721 0.000709 2C 1py -0.000782 -0.013457 -0.012682 -0.016467 -0.001134 0.008718 2C 2pz -0.019136 0.382201 0.444403 0.416478 -0.000587 0.014775 2C 2px -0.001366 0.033822 0.046970 0.042246 0.144554 0.010041 2C 2py -0.013836 0.390956 0.395576 0.406777 0.029666 -0.122648 2C 3pz 0.010272 -0.043217 0.024648 0.018494 -0.032787 -0.066971 2C 3px -0.007451 0.005886 0.028022 0.016935 0.003222 -0.028181 2C 3py 0.005856 -0.098546 -0.046107 -0.023219 -0.000572 0.028042 2C 1dz2 0.003661 -0.009354 -0.003766 -0.006543 0.003981 -0.022034 2C 1dxz 0.002691 -0.006366 -0.003232 -0.005551 -0.024409 -0.013672 2C 1dyz 0.000827 -0.017534 -0.004095 -0.011174 0.006999 0.018695 2C 1dx2y2 -0.000739 0.012942 0.007490 0.011994 0.001030 -0.007651 2C 1dxy -0.001137 -0.001251 0.002185 0.001302 -0.019665 0.009465 2C 2dz2 -0.004995 0.144104 0.150341 0.154375 -0.022378 -0.062639 2C 2dxz -0.009744 0.123024 0.120951 0.134599 0.023291 -0.068084 2C 2dyz 0.005209 0.023754 0.058227 0.046361 0.028448 0.018602 2C 2dx2y2 0.001729 -0.061432 -0.069595 -0.080441 0.030271 0.023741 2C 2dxy -0.001197 -0.025819 -0.007735 -0.022410 -0.012558 0.033069 2C 1f0 0.004242 -0.022057 -0.017418 -0.010920 0.015879 -0.033693 2C 1f+1 0.006716 -0.071664 -0.050166 -0.047545 -0.028354 -0.012060 2C 1f-1 0.001493 -0.019234 -0.005087 0.000396 0.002105 0.018323 2C 1f+2 -0.005843 0.068338 0.048333 0.048900 -0.019654 -0.036077 2C 1f-2 -0.004661 -0.003242 0.003473 0.006641 -0.003052 0.029855 2C 1f+3 0.002285 0.010151 0.009858 0.009206 -0.009669 -0.037650 2C 1f-3 0.001745 -0.064662 -0.049441 -0.049919 0.016354 0.060828 3C 1s 0.002641 -0.000042 0.001630 -0.001717 -0.000193 -0.001451 3C 2s 0.002676 -0.000093 0.001355 -0.002954 -0.000175 -0.000363 3C 3s -0.081170 -0.005756 -0.087630 0.109987 -0.001314 -0.052696 3C 4s 0.748880 0.063383 0.789403 -0.846373 -0.051510 0.217285 3C 5s -0.436428 -0.043028 -0.168136 0.181913 -0.029200 -0.377383 3C 1pz -0.012083 0.000771 -0.011737 0.014526 0.005463 0.007780 3C 1px -0.006803 -0.000341 -0.006562 0.007966 -0.009053 0.003975 3C 1py 0.010055 0.000954 0.010480 -0.015006 -0.003441 0.000135 3C 2pz 0.355847 0.018407 0.359833 -0.357168 -0.087151 -0.102562 3C 2px 0.208722 0.009169 0.227334 -0.209795 0.068620 -0.042742 3C 2py -0.368117 -0.024986 -0.439184 0.391416 0.058690 -0.036658 3C 3pz -0.091990 -0.008844 -0.044254 0.023319 0.007642 0.024472 3C 3px -0.050296 0.007437 -0.029086 0.015564 0.006407 -0.011968 3C 3py 0.041827 0.011196 -0.013217 0.014029 0.005808 0.086076 3C 1dz2 -0.004812 0.000818 -0.005658 0.005635 0.009713 0.014946 3C 1dxz -0.008437 -0.000657 -0.005878 0.007396 -0.009390 0.004775 3C 1dyz 0.015076 -0.000053 0.003912 -0.008069 -0.010418 -0.020448 3C 1dx2y2 0.013532 0.004664 0.007144 -0.010506 -0.008144 0.024296 3C 1dxy 0.009553 0.001382 0.003593 -0.006469 0.010764 -0.002885 3C 2dz2 -0.025653 -0.004533 -0.024447 0.017842 0.022531 0.010931 3C 2dxz 0.047996 0.005719 0.051450 -0.059234 -0.028729 -0.026053 3C 2dyz -0.000215 0.005530 -0.036057 0.020538 0.007254 -0.042008 3C 2dx2y2 -0.189273 -0.008217 -0.196591 0.198027 0.035032 0.082800 3C 2dxy -0.053103 -0.004512 -0.068958 0.064955 -0.021441 0.014849 3C 1f0 -0.022394 0.000342 -0.024027 0.024761 0.000771 0.016055 3C 1f+1 -0.055930 -0.000304 -0.044760 0.041712 0.016250 0.068920 3C 1f-1 0.014373 0.002435 0.010670 -0.012684 -0.006948 -0.021904 3C 1f+2 0.013345 -0.000886 0.004101 0.003263 -0.014769 -0.040000 3C 1f-2 0.057935 0.003453 0.041451 -0.037641 -0.004152 -0.030120 3C 1f+3 -0.056975 -0.001797 -0.042014 0.032158 -0.014004 0.012419 3C 1f-3 0.066182 0.010439 0.048532 -0.041505 -0.010893 0.030778 4C 1s 0.002072 -0.024462 -0.012894 -0.011718 -0.000575 0.001211 4C 2s 0.003850 -0.044090 -0.023448 -0.017981 0.000181 0.001813 4C 3s -0.018618 0.132360 -0.034693 -0.191239 -0.056792 0.033068 4C 4s -0.015906 0.714709 0.837655 1.549434 0.290370 -0.188006 4C 5s 0.030725 0.250146 -0.152230 0.946485 0.178874 0.133777 4C 1pz -0.003267 -0.000564 -0.040462 -0.060632 0.035941 -0.010123 4C 1px -0.004307 -0.012047 -0.011765 -0.020305 -0.148653 0.022249 4C 1py 0.004727 -0.003919 -0.026915 -0.044734 -0.032971 0.012865 4C 2pz -0.042421 1.011793 1.078474 1.255329 0.299910 -0.206302 4C 2px 0.006588 0.259191 0.174266 0.214604 -0.580322 0.010551 4C 2py -0.082355 0.730247 0.731679 0.864534 0.029834 0.167998 4C 3pz 0.040140 -0.026269 0.060308 0.571641 0.026781 0.015571 4C 3px 0.051184 0.042379 -0.010229 0.102821 -0.021633 0.047047 4C 3py 0.014755 0.030842 0.060737 0.383982 -0.032864 -0.164679 4C 1dz2 -0.007644 0.122380 0.106824 0.090576 0.065172 -0.095103 4C 1dxz -0.002033 0.032990 0.038465 0.020319 -0.144731 -0.009893 4C 1dyz -0.019451 0.200313 0.159485 0.143247 0.017304 0.035481 4C 1dx2y2 0.006209 -0.032807 -0.048181 -0.031769 -0.029933 -0.048641 4C 1dxy -0.006827 0.051630 0.029588 0.032949 -0.078527 -0.000683 4C 2dz2 0.026923 -0.232034 -0.231749 -0.236378 -0.003286 -0.040407 4C 2dxz 0.010275 -0.186459 -0.221705 -0.243493 -0.112340 0.018682 4C 2dyz 0.003658 -0.193123 -0.191760 -0.171168 -0.015530 0.033062 4C 2dx2y2 -0.004789 0.308493 0.322543 0.375658 0.037336 -0.076844 4C 2dxy -0.000376 0.099031 0.088207 0.125305 -0.015332 -0.018468 4C 1f0 0.003135 -0.089858 -0.067863 -0.079799 -0.029362 0.063502 4C 1f+1 0.004663 -0.194867 -0.158755 -0.177815 0.039228 0.148785 4C 1f-1 0.000273 0.014940 0.036924 -0.002055 0.000125 -0.007501 4C 1f+2 -0.002047 0.131761 0.101167 0.129690 0.070331 -0.058014 4C 1f-2 0.017600 0.020974 0.016351 0.007364 -0.016848 -0.164206 4C 1f+3 -0.021754 0.040117 0.042240 0.037886 0.148910 0.160738 4C 1f-3 0.030988 -0.172215 -0.142048 -0.151806 -0.002951 -0.192070 5C 1s -0.024929 -0.002162 -0.014030 0.011797 0.001257 0.000042 5C 2s -0.044970 -0.003832 -0.025411 0.018192 0.000869 0.000342 5C 3s 0.131812 0.006324 -0.039391 0.178192 0.075623 0.011662 5C 4s 0.749744 0.085655 0.923401 -1.495059 -0.406814 -0.032294 5C 5s 0.267029 -0.014461 -0.192705 -0.969622 -0.124941 0.183816 5C 1pz -0.004430 -0.007735 -0.028589 0.039219 0.038575 0.004144 5C 1px 0.009704 0.005432 -0.005043 0.013580 -0.096507 0.012368 5C 1py 0.005792 -0.001915 0.042909 -0.061888 -0.030204 0.007015 5C 2pz 0.664659 0.104166 0.698773 -0.743472 0.035829 0.197825 5C 2px 0.380265 0.006144 0.440140 -0.515733 -0.442603 0.064528 5C 2py -1.043918 -0.067155 -1.104252 1.193151 0.128624 0.128641 5C 3pz 0.020266 0.014857 -0.002091 -0.322955 -0.041380 -0.188524 5C 3px -0.024118 -0.070880 0.006016 -0.222048 -0.047885 -0.061318 5C 3py 0.020129 0.036242 0.012137 0.547551 0.025546 0.009338 5C 1dz2 -0.055374 -0.002832 -0.033063 0.033264 0.044532 0.072595 5C 1dxz 0.048593 0.006445 0.054786 -0.035747 -0.032853 0.039992 5C 1dyz -0.185965 -0.018967 -0.149359 0.124880 -0.030697 -0.037809 5C 1dx2y2 -0.090592 -0.003860 -0.091666 0.059288 -0.044910 0.066517 5C 1dxy -0.108293 -0.011144 -0.100610 0.081456 0.095655 0.006138 5C 2dz2 -0.101810 0.007653 -0.121673 0.146949 0.059798 0.060096 5C 2dxz -0.245479 -0.016714 -0.258327 0.264310 0.045624 0.037113 5C 2dyz 0.095368 -0.002496 0.100565 -0.064934 -0.017112 -0.021285 5C 2dx2y2 0.338749 0.035090 0.369305 -0.382570 -0.100696 0.024852 5C 2dxy 0.208943 0.023974 0.220256 -0.201626 -0.007163 0.005108 5C 1f0 -0.108703 -0.018752 -0.106911 0.077629 -0.041673 -0.099878 5C 1f+1 -0.140171 -0.032603 -0.125775 0.128199 0.025135 -0.210809 5C 1f-1 -0.012810 -0.014186 -0.010946 0.006809 -0.007005 -0.068018 5C 1f+2 -0.020266 0.016313 -0.028639 0.004472 0.065832 0.178481 5C 1f-2 0.117960 0.010938 0.088375 -0.107176 0.003557 -0.017220 5C 1f+3 -0.144830 -0.014134 -0.116377 0.131687 0.076611 0.014910 5C 1f-3 0.175486 -0.003510 0.147910 -0.151959 -0.022755 -0.189247 6C 1s 0.024942 0.002193 -0.014041 0.011865 0.001299 0.000002 6C 2s 0.044994 0.003888 -0.025443 0.018316 0.000932 0.000275 6C 3s -0.131990 -0.006581 -0.038326 0.177528 0.075314 0.012720 6C 4s -0.749809 -0.085821 0.918985 -1.495414 -0.406892 -0.035423 6C 5s -0.269233 0.014445 -0.191525 -0.970744 -0.127220 0.185908 6C 1pz -0.004222 -0.007663 0.028552 -0.039149 -0.038278 -0.004330 6C 1px 0.009474 0.005378 0.004765 -0.013675 0.096484 -0.012053 6C 1py 0.005646 -0.001924 -0.042856 0.061839 0.030267 -0.006843 6C 2pz 0.664779 0.104985 -0.697330 0.746729 -0.035639 -0.199794 6C 2px 0.380374 0.005231 -0.443478 0.514093 0.449332 -0.060909 6C 2py -1.043147 -0.068334 1.102199 -1.195522 -0.126045 -0.128063 6C 3pz 0.021938 0.014642 0.002763 0.322826 0.040599 0.190171 6C 3px -0.022306 -0.069733 -0.002634 0.220228 0.047192 0.059893 6C 3py 0.016863 0.036149 -0.013822 -0.546564 -0.025869 -0.010548 6C 1dz2 0.055392 0.002881 -0.033015 0.033172 0.044473 0.072681 6C 1dxz -0.048708 -0.006489 0.054869 -0.035670 -0.033802 0.039982 6C 1dyz 0.185877 0.019268 -0.149130 0.125484 -0.030462 -0.038066 6C 1dx2y2 0.090112 0.004017 -0.091160 0.059253 -0.045922 0.066674 6C 1dxy 0.108086 0.010902 -0.101059 0.081417 0.095562 0.006900 6C 2dz2 0.102370 -0.007367 -0.122498 0.147852 0.060027 0.061334 6C 2dxz 0.244983 0.016860 -0.256239 0.263300 0.044504 0.036252 6C 2dyz -0.094841 0.002331 0.101470 -0.065118 -0.017406 -0.021959 6C 2dx2y2 -0.338359 -0.035489 0.369482 -0.383281 -0.102342 0.023599 6C 2dxy -0.210116 -0.024140 0.219097 -0.203151 -0.005221 0.006598 6C 1f0 -0.109401 -0.019141 0.107072 -0.078730 0.040904 0.101519 6C 1f+1 -0.139755 -0.032516 0.125511 -0.128224 -0.027053 0.210026 6C 1f-1 -0.012535 -0.014148 0.010989 -0.006919 0.006755 0.068450 6C 1f+2 -0.019696 0.016515 0.028869 -0.003925 -0.064445 -0.179931 6C 1f-2 0.117184 0.011099 -0.087800 0.107223 -0.004430 0.016030 6C 1f+3 -0.145506 -0.014146 0.117245 -0.132503 -0.077680 -0.016404 6C 1f-3 0.175066 -0.003303 -0.146969 0.151649 0.020878 0.189355 7C 1s -0.002023 0.024475 -0.012844 -0.011702 -0.000455 0.001121 7C 2s -0.003763 0.044113 -0.023366 -0.017959 0.000346 0.001661 7C 3s 0.017849 -0.132839 -0.034030 -0.190233 -0.056784 0.033380 7C 4s 0.017432 -0.712898 0.831807 1.543674 0.288743 -0.186093 7C 5s -0.029387 -0.251983 -0.154296 0.945783 0.181447 0.129515 7C 1pz -0.003249 -0.000640 0.039998 0.060406 -0.036447 0.010291 7C 1px -0.004262 -0.011454 0.012780 0.020573 0.149948 -0.022925 7C 1py 0.004747 -0.003874 0.027064 0.044784 0.033745 -0.013195 7C 2pz -0.041811 1.014761 -1.077941 -1.257435 -0.300091 0.203926 7C 2px 0.008354 0.251818 -0.165428 -0.203237 0.586836 -0.010161 7C 2py -0.081160 0.728152 -0.726425 -0.859728 -0.025439 -0.169932 7C 3pz 0.036242 -0.027285 -0.061271 -0.571777 -0.022284 -0.017007 7C 3px 0.050066 0.038674 0.012732 -0.099729 0.021124 -0.052524 7C 3py 0.012082 0.028685 -0.060236 -0.382628 0.034613 0.161758 7C 1dz2 0.007642 -0.122768 0.107282 0.091004 0.066404 -0.095641 7C 1dxz 0.001794 -0.033222 0.037822 0.020006 -0.145413 -0.009459 7C 1dyz 0.019136 -0.200367 0.159126 0.143074 0.016963 0.036229 7C 1dx2y2 -0.006206 0.032905 -0.048022 -0.031765 -0.030376 -0.047931 7C 1dxy 0.006486 -0.051873 0.028510 0.032528 -0.079395 -0.000757 7C 2dz2 -0.026965 0.232005 -0.230733 -0.234023 -0.001085 -0.040536 7C 2dxz -0.009684 0.186381 -0.221149 -0.244991 -0.111983 0.016331 7C 2dyz -0.003149 0.193600 -0.191568 -0.171895 -0.015453 0.033543 7C 2dx2y2 0.004700 -0.307426 0.320213 0.373261 0.035450 -0.075444 7C 2dxy 0.000848 -0.099967 0.088735 0.125073 -0.018069 -0.020319 7C 1f0 0.003132 -0.089096 0.067766 0.079554 0.029809 -0.062501 7C 1f+1 0.004371 -0.195998 0.158146 0.178018 -0.039589 -0.149089 7C 1f-1 0.000219 0.014847 -0.036862 0.002094 -0.000747 0.006912 7C 1f+2 -0.002146 0.131997 -0.101747 -0.130234 -0.070932 0.056052 7C 1f-2 0.017633 0.021450 -0.017186 -0.008330 0.015931 0.165301 7C 1f+3 -0.021965 0.040876 -0.043495 -0.039074 -0.149555 -0.161935 7C 1f-3 0.030509 -0.171272 0.140250 0.150058 0.000795 0.191840 8C 1s -0.002635 0.000043 0.001626 -0.001717 -0.000197 -0.001464 8C 2s -0.002672 0.000095 0.001353 -0.002958 -0.000189 -0.000361 8C 3s 0.081287 0.005775 -0.087870 0.110379 -0.001056 -0.053477 8C 4s -0.749210 -0.063950 0.790120 -0.848951 -0.052387 0.220474 8C 5s 0.433759 0.042701 -0.172290 0.185076 -0.025087 -0.382095 8C 1pz -0.012144 0.000792 0.011800 -0.014563 -0.005419 -0.007803 8C 1px -0.006654 -0.000389 0.006401 -0.007975 0.009119 -0.003952 8C 1py 0.010060 0.000945 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0.035097 0.083038 8C 2dxy 0.055232 0.004805 -0.071188 0.067842 -0.021215 0.016358 8C 1f0 -0.022804 0.000302 0.024281 -0.025107 -0.000989 -0.016753 8C 1f+1 -0.055484 -0.000346 0.044502 -0.041521 -0.015837 -0.068777 8C 1f-1 0.014466 0.002498 -0.010827 0.012897 0.006884 0.021863 8C 1f+2 0.013224 -0.000945 -0.004277 -0.003223 0.014739 0.040905 8C 1f-2 0.057855 0.003433 -0.041220 0.037483 0.003985 0.030588 8C 1f+3 -0.057473 -0.002019 0.041916 -0.032518 0.013951 -0.012221 8C 1f-3 0.065768 0.010473 -0.048607 0.041617 0.011463 -0.030748 9C 1s -0.000053 -0.002666 0.001616 0.001805 -0.000420 -0.001346 9C 2s -0.000142 -0.002690 0.001412 0.002974 -0.000078 -0.000317 9C 3s -0.004729 0.081060 -0.088592 -0.111240 -0.018669 -0.051091 9C 4s 0.051852 -0.742523 0.771141 0.862022 0.120012 0.190085 9C 5s -0.034184 0.413557 -0.106218 -0.155232 -0.123604 -0.309490 9C 1pz 0.000810 -0.011507 0.011476 0.016249 -0.003562 -0.000229 9C 1px 0.000588 0.000476 0.000061 0.001192 0.014840 -0.000729 9C 1py -0.000798 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0.036487 -0.054584 -0.003600 0.016104 -0.092872 34O 1s 0.000258 0.000057 -0.000351 -0.000988 0.001836 -0.000216 34O 2s 0.001292 0.000244 -0.002137 -0.001063 0.007746 -0.000797 34O 3s -0.087723 -0.009065 0.090010 -0.072941 -0.128695 0.009124 34O 4s 0.421384 0.037275 -0.395016 0.374940 0.369393 -0.009371 34O 5s 0.713756 0.052809 -0.973911 1.140378 0.367076 0.005068 34O 1pz 0.030668 -0.001087 -0.031644 0.020906 -0.006380 -0.035975 34O 1px -0.027625 -0.004275 0.025998 -0.003281 -0.033086 -0.004547 34O 1py -0.033742 -0.006647 0.041934 -0.027213 0.001940 -0.024313 34O 2pz -0.067186 0.000732 0.077487 -0.051238 0.035824 0.161524 34O 2px 0.443512 0.042418 -0.420281 0.388629 0.279208 0.023597 34O 2py -0.029229 0.004916 -0.008827 -0.034307 -0.062065 0.111173 34O 3pz -0.125606 -0.032403 0.146543 -0.226945 -0.033206 -0.025345 34O 3px 0.074078 -0.055094 -0.031424 0.465226 0.150998 -0.006259 34O 3py 0.178472 0.007410 -0.164423 0.203309 -0.016701 -0.007983 34O 1dz2 -0.031816 0.005978 0.014338 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-0.200538 -0.091808 -0.163432 34O 1f-3 -0.165958 -0.007284 0.167341 -0.139721 0.042220 -0.075391 35O 1s -0.000017 0.000006 -0.000139 0.001414 0.002379 -0.000291 35O 2s -0.000085 0.000500 -0.001165 0.002702 0.009696 -0.001110 35O 3s 0.006160 -0.081535 0.072229 0.052740 -0.139166 0.011611 35O 4s -0.029933 0.431864 -0.346123 -0.335184 0.339431 -0.005887 35O 5s -0.029769 0.741363 -0.934025 -1.187798 0.081481 0.017366 35O 1pz -0.006622 0.038229 -0.045478 -0.033418 -0.010365 0.020373 35O 1px 0.002914 -0.029432 0.027109 0.003806 -0.046182 0.019207 35O 1py 0.002917 0.014023 -0.019852 -0.020862 -0.041904 -0.027127 35O 2pz 0.009734 -0.017185 0.055322 0.017978 0.062060 -0.091265 35O 2px -0.033199 0.424124 -0.364632 -0.353798 0.225200 -0.069892 35O 2py -0.017213 0.147787 -0.097569 -0.120612 0.205145 0.132943 35O 3pz 0.011517 -0.187558 0.204098 0.281942 -0.024490 0.011316 35O 3px 0.032607 0.182868 -0.064223 -0.482660 -0.012445 0.024718 35O 3py 0.045924 -0.046710 0.090498 -0.007327 -0.022732 -0.011298 35O 1dz2 0.004565 -0.002503 -0.001725 -0.014791 -0.034703 -0.098354 35O 1dxz -0.004432 -0.115995 0.102728 0.107675 -0.032454 -0.104373 35O 1dyz -0.007554 0.012636 0.008437 -0.035948 0.024152 0.026002 35O 1dx2y2 -0.025304 0.084935 -0.065383 -0.071066 -0.023367 -0.145567 35O 1dxy 0.022433 0.000797 0.019533 0.005062 0.079667 0.056245 35O 2dz2 -0.002714 -0.092986 0.059607 0.073549 -0.038758 0.011324 35O 2dxz -0.007774 0.016707 -0.024537 -0.043980 0.041794 -0.032534 35O 2dyz 0.005781 -0.029012 0.001974 -0.002938 0.020201 -0.018566 35O 2dx2y2 -0.015274 0.090245 -0.061308 -0.070014 0.016270 -0.037042 35O 2dxy -0.002720 0.081075 -0.066049 -0.091585 0.085426 0.044504 35O 1f0 -0.004916 0.158832 -0.143356 -0.123448 -0.028815 0.033081 35O 1f+1 0.010276 -0.208422 0.137008 0.146816 -0.080309 -0.103301 35O 1f-1 0.002956 -0.091298 0.073796 0.087952 -0.058525 -0.090242 35O 1f+2 -0.003184 -0.051309 0.055646 -0.005010 -0.027515 -0.155446 35O 1f-2 0.024511 -0.242400 0.203263 0.235092 0.068853 -0.017067 35O 1f+3 0.036292 -0.211457 0.174996 0.146767 0.074267 0.208567 35O 1f-3 0.007710 -0.066353 0.022126 -0.010099 -0.141065 0.038288 654 655 656 657 658 659 6.02719 6.03969 6.04177 6.05763 6.06574 6.07157 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000195 -0.000626 -0.000242 0.000609 0.000087 -0.000471 0Cu 2s -0.000361 -0.000910 -0.000315 0.001063 0.000151 -0.000835 0Cu 3s -0.003298 -0.010156 -0.003876 0.010178 0.001447 -0.007891 0Cu 4s 0.006603 0.017784 0.006310 -0.019730 -0.002819 0.015488 0Cu 5s -0.017048 -0.024777 -0.000845 0.076809 0.022308 -0.019236 0Cu 6s 0.006700 0.002279 0.001011 -0.032766 -0.007927 0.021388 0Cu 1pz 0.000526 -0.000672 -0.004140 -0.000162 -0.000197 -0.000730 0Cu 1px 0.000248 0.000907 -0.001820 -0.000165 -0.000168 -0.000764 0Cu 1py -0.000209 -0.004295 0.000215 0.000487 -0.000001 -0.000341 0Cu 2pz -0.002499 0.002993 0.019128 0.000572 0.001454 0.003400 0Cu 2px -0.001170 -0.004094 0.008283 0.000848 0.000964 0.003336 0Cu 2py 0.000945 0.019842 -0.000956 -0.002849 -0.000097 0.001509 0Cu 3pz 0.007186 -0.007477 -0.053790 -0.001091 -0.006309 -0.010312 0Cu 3px 0.003441 0.011149 -0.022378 -0.002751 -0.003383 -0.008140 0Cu 3py -0.002428 -0.055463 0.002145 0.010424 0.000317 -0.003659 0Cu 1dz2 0.001861 0.000303 -0.002401 -0.003087 0.005808 0.009495 0Cu 1dxz 0.000421 0.001624 0.004220 0.005451 -0.019224 0.000017 0Cu 1dyz 0.011216 -0.002381 0.002293 -0.006681 -0.009827 0.029195 0Cu 1dx2y2 0.001991 -0.002220 0.000571 -0.008780 -0.010883 0.005517 0Cu 1dxy 0.004634 0.002222 0.000462 0.022126 -0.000561 0.011958 0Cu 2dz2 -0.004261 -0.000828 0.003919 0.007315 -0.011709 -0.023613 0Cu 2dxz -0.002429 -0.003623 -0.008220 -0.013089 0.046903 0.000836 0Cu 2dyz -0.029155 0.005445 -0.005807 0.016347 0.026968 -0.074348 0Cu 2dx2y2 -0.005995 0.004718 -0.000259 0.021720 0.027294 -0.013638 0Cu 2dxy -0.012010 -0.002084 -0.001316 -0.052908 0.003185 -0.030190 0Cu 3dz2 0.002699 0.003199 0.007961 -0.009478 0.011371 0.019149 0Cu 3dxz 0.009923 0.004798 -0.000680 0.019622 -0.078841 -0.003338 0Cu 3dyz 0.046513 -0.004883 0.011719 -0.030784 -0.067262 0.079346 0Cu 3dx2y2 0.013908 -0.005064 -0.007610 -0.040489 -0.047207 0.014924 0Cu 3dxy 0.019118 -0.017803 0.003664 0.088565 -0.019282 0.031963 0Cu 4pz 0.030898 0.020671 0.249251 0.035291 0.028694 0.049953 0Cu 4px 0.006546 -0.047246 0.093119 0.023776 0.002660 0.024182 0Cu 4py 0.004984 0.226757 0.000486 -0.064376 0.034455 0.008229 0Cu 4dz2 -0.013838 -0.006885 -0.062750 -0.009498 0.141134 0.183513 0Cu 4dxz 0.000348 0.031037 0.101408 0.058636 -0.158452 -0.044848 0Cu 4dyz 0.017379 -0.049970 0.094571 -0.037831 0.098567 0.495038 0Cu 4dx2y2 0.009277 -0.026844 0.050989 -0.080006 -0.057506 0.153728 0Cu 4dxy 0.015032 0.117486 0.024691 0.144082 0.060308 0.230927 0Cu 1f0 -0.005385 -0.009224 0.020839 0.001450 -0.007409 -0.006118 0Cu 1f+1 -0.010535 0.001638 0.026964 0.001089 -0.002204 0.006888 0Cu 1f-1 0.011430 -0.011970 -0.001543 0.001486 -0.006359 -0.004210 0Cu 1f+2 0.001289 -0.008195 -0.003985 -0.006777 -0.000489 -0.007970 0Cu 1f-2 -0.010317 0.002261 -0.010660 0.000439 0.017440 0.011889 0Cu 1f+3 0.003596 -0.011088 0.003401 -0.005589 -0.007387 0.003369 0Cu 1f-3 0.007380 0.028850 0.004705 0.006962 -0.005801 -0.006414 1Cu 1s 0.000225 0.000621 0.000265 0.000563 0.000186 0.000529 1Cu 2s 0.000409 0.000903 0.000352 0.000985 0.000319 0.000935 1Cu 3s 0.003789 0.010077 0.004250 0.009410 0.003096 0.008866 1Cu 4s -0.007516 -0.017654 -0.006995 -0.018268 -0.005962 -0.017368 1Cu 5s 0.021052 0.025085 0.000820 0.074753 0.026439 0.028136 1Cu 6s -0.007547 -0.002955 0.000392 -0.032417 -0.009340 -0.023653 1Cu 1pz 0.000556 -0.000661 -0.004146 0.000219 0.000173 -0.000721 1Cu 1px 0.000261 0.000894 -0.001770 0.000252 0.000035 -0.000745 1Cu 1py -0.000192 -0.004292 0.000178 -0.000460 -0.000026 -0.000366 1Cu 2pz -0.002636 0.002967 0.019149 -0.000825 -0.001340 0.003384 1Cu 2px -0.001233 -0.004029 0.008071 -0.001221 -0.000394 0.003263 1Cu 2py 0.000885 0.019826 -0.000806 0.002730 0.000214 0.001626 1Cu 3pz 0.007567 -0.007584 -0.053787 0.001772 0.005952 -0.010376 1Cu 3px 0.003643 0.010947 -0.021875 0.003614 0.002066 -0.008019 1Cu 3py -0.002388 -0.055393 0.001903 -0.010127 -0.000609 -0.004000 1Cu 1dz2 -0.001612 -0.000389 0.002281 -0.002994 0.005495 -0.009712 1Cu 1dxz -0.000735 -0.001616 -0.004226 0.005439 -0.019113 0.000958 1Cu 1dyz -0.010978 0.002243 -0.002243 -0.006129 -0.010760 -0.028792 1Cu 1dx2y2 -0.002241 0.002149 -0.000673 -0.008598 -0.011059 -0.005340 1Cu 1dxy -0.004378 -0.002227 -0.000188 0.022358 -0.000982 -0.011511 1Cu 2dz2 0.003672 0.001102 -0.003615 0.007073 -0.010934 0.023974 1Cu 2dxz 0.003196 0.003622 0.008236 -0.013016 0.046575 -0.003248 1Cu 2dyz 0.028418 -0.004963 0.005621 0.014941 0.029290 0.073179 1Cu 2dx2y2 0.006570 -0.004518 0.000549 0.021257 0.027735 0.013190 1Cu 2dxy 0.011376 0.002162 0.000645 -0.053488 0.004250 0.029040 1Cu 3dz2 -0.001546 -0.004002 -0.008315 -0.009270 0.010920 -0.019119 1Cu 3dxz -0.011236 -0.004769 0.000577 0.019287 -0.078176 0.007554 1Cu 3dyz -0.044595 0.003373 -0.011149 -0.029188 -0.069170 -0.076383 1Cu 3dx2y2 -0.014749 0.004633 0.006962 -0.039912 -0.047744 -0.014220 1Cu 3dxy -0.017962 0.017334 -0.002695 0.089236 -0.020468 -0.029581 1Cu 4pz 0.028495 0.022729 0.246789 -0.038560 -0.028169 0.050002 1Cu 4px 0.005728 -0.045844 0.090484 -0.026270 0.000389 0.024105 1Cu 4py 0.006246 0.225391 -0.000377 0.064296 -0.033682 0.010839 1Cu 4dz2 0.014836 0.007515 0.062812 -0.010390 0.139108 -0.187552 1Cu 4dxz -0.000451 -0.031350 -0.101751 0.057210 -0.149996 0.053361 1Cu 4dyz -0.020155 0.048112 -0.095307 -0.031875 0.081393 -0.493269 1Cu 4dx2y2 -0.011880 0.026054 -0.048721 -0.073681 -0.073328 -0.156096 1Cu 4dxy -0.016071 -0.117387 -0.023895 0.149461 0.048468 -0.229279 1Cu 1f0 -0.005545 -0.009429 0.020751 -0.001370 0.007285 -0.006648 1Cu 1f+1 -0.009908 0.001563 0.026995 -0.001291 0.002509 0.007157 1Cu 1f-1 0.011081 -0.011539 -0.001868 -0.001511 0.006170 -0.004416 1Cu 1f+2 0.001161 -0.008741 -0.003697 0.006896 0.000399 -0.007648 1Cu 1f-2 -0.009426 0.001824 -0.010510 -0.000425 -0.016828 0.012577 1Cu 1f+3 0.003776 -0.010721 0.003685 0.005350 0.007593 0.003172 1Cu 1f-3 0.006952 0.028937 0.004211 -0.006884 0.005335 -0.006935 2C 1s -0.000731 -0.001207 0.001440 0.000249 0.000042 -0.000062 2C 2s -0.000514 -0.000790 -0.000512 0.000176 -0.000271 -0.000161 2C 3s -0.022344 -0.004647 0.123109 0.007557 0.014895 0.005544 2C 4s 0.122136 -0.043363 -0.546087 -0.021961 -0.100577 -0.042181 2C 5s -0.303787 0.081703 0.903649 0.004721 -0.002442 0.078791 2C 1pz 0.002390 0.006984 0.006282 -0.007332 0.010494 0.007939 2C 1px -0.002720 -0.001577 0.005244 0.025534 -0.026308 -0.024569 2C 1py 0.003966 0.012899 -0.004285 0.004012 -0.006727 -0.004177 2C 2pz 0.033708 -0.125778 -0.128283 0.094492 -0.144226 -0.097101 2C 2px 0.032219 0.014726 -0.073392 -0.273323 0.273245 0.213447 2C 2py -0.016050 -0.188122 0.007151 -0.033974 0.038212 0.016376 2C 3pz -0.068312 0.033626 0.135862 -0.008885 -0.000529 0.028054 2C 3px -0.016751 -0.002903 0.021898 0.024530 -0.004571 -0.019350 2C 3py -0.025777 0.062269 0.105867 0.009096 -0.013660 0.003830 2C 1dz2 -0.004099 -0.028647 0.017259 -0.013739 0.021950 0.015093 2C 1dxz -0.007223 -0.022461 0.016730 0.027891 -0.027075 -0.027372 2C 1dyz 0.008898 0.016359 -0.024037 -0.007650 0.002731 0.005223 2C 1dx2y2 -0.005414 -0.008861 0.011998 -0.005328 0.008798 0.007528 2C 1dxy -0.001514 0.002439 -0.001311 0.033136 -0.038754 -0.035163 2C 2dz2 -0.015996 -0.085819 0.018052 0.042676 -0.051580 -0.027553 2C 2dxz -0.016475 -0.064671 0.036134 -0.038444 0.046216 0.022031 2C 2dyz 0.022254 -0.027976 -0.055620 -0.031298 0.027239 0.011829 2C 2dx2y2 0.013306 0.042670 -0.036679 -0.061580 0.058345 0.040486 2C 2dxy 0.014932 0.012846 -0.031433 0.035108 -0.042073 -0.020311 2C 1f0 -0.004071 -0.028808 0.020321 -0.041132 0.049637 0.049774 2C 1f+1 -0.006725 -0.017244 0.022260 0.036620 -0.036215 -0.041114 2C 1f-1 0.006972 0.008461 -0.034382 0.006713 -0.012117 -0.017045 2C 1f+2 -0.017166 -0.034764 0.036405 0.026997 -0.024082 -0.029183 2C 1f-2 0.009067 0.023085 -0.034879 0.005375 -0.015364 0.000351 2C 1f+3 -0.012334 -0.041609 0.038184 -0.004404 0.011769 0.017919 2C 1f-3 0.023401 0.063398 -0.054489 -0.012019 0.000457 0.007577 3C 1s 0.000178 -0.001581 -0.001182 0.000358 0.000118 -0.000487 3C 2s -0.000209 0.000333 -0.000917 0.000308 0.000363 -0.000267 3C 3s 0.011337 -0.124309 -0.000034 0.005363 -0.009466 -0.016366 3C 4s -0.014507 0.566988 -0.047482 -0.008144 0.074566 0.058316 3C 5s -0.045848 -0.981094 0.070899 0.067493 0.032902 -0.075095 3C 1pz -0.002391 0.006190 0.013553 0.009003 0.008027 -0.004899 3C 1px 0.001030 -0.001307 0.001107 -0.031518 -0.020682 0.023387 3C 1py -0.000114 0.006322 -0.006908 -0.006732 -0.002394 0.005590 3C 2pz 0.050779 -0.019032 -0.178852 -0.074708 -0.061650 0.023994 3C 2px 0.012761 0.043754 -0.026612 0.334463 0.247312 -0.209015 3C 2py -0.032070 -0.157005 0.103444 0.042025 -0.002226 -0.036343 3C 3pz -0.022605 -0.098788 0.056782 0.007611 0.033485 -0.003347 3C 3px -0.011706 -0.070842 0.012923 0.016076 -0.023932 -0.009296 3C 3py 0.022390 0.153378 -0.023782 -0.014196 -0.011653 0.002190 3C 1dz2 -0.005639 0.020524 0.024121 0.023946 0.019152 -0.013595 3C 1dxz 0.000548 0.007156 -0.000142 -0.032355 -0.020336 0.023783 3C 1dyz 0.005995 -0.026825 -0.020148 -0.017427 -0.013366 0.007862 3C 1dx2y2 -0.008496 0.015600 0.022901 -0.029360 -0.012239 0.023792 3C 1dxy -0.002618 -0.002717 0.005420 0.031700 0.017418 -0.021071 3C 2dz2 -0.006643 -0.012669 0.027082 0.055181 0.033070 -0.026879 3C 2dxz 0.010473 -0.025153 -0.049187 -0.038528 -0.027312 0.000113 3C 2dyz -0.006229 -0.070484 0.009546 0.031252 0.012687 -0.025752 3C 2dx2y2 -0.029684 0.044439 0.090546 -0.019029 -0.017394 0.018573 3C 2dxy -0.005781 -0.018036 0.022392 -0.100755 -0.060963 0.055100 3C 1f0 -0.003780 0.001530 0.020141 -0.015334 -0.016587 0.018990 3C 1f+1 -0.020306 0.067443 0.068441 0.008552 0.019864 -0.000449 3C 1f-1 0.005641 -0.016491 -0.019127 -0.000364 0.005643 -0.011213 3C 1f+2 0.012064 -0.055811 -0.034729 -0.017550 -0.010704 -0.004215 3C 1f-2 0.006733 -0.031763 -0.023678 0.003245 -0.007704 0.003572 3C 1f+3 0.000925 0.012559 -0.002813 -0.061243 -0.045796 0.049745 3C 1f-3 -0.009364 0.027147 0.019686 -0.035845 -0.017600 0.025668 4C 1s 0.002035 0.004873 0.004222 -0.000317 0.000740 0.001001 4C 2s 0.003527 0.008242 0.007135 -0.000629 0.000867 0.001901 4C 3s -0.031860 -0.115996 -0.198942 -0.018251 0.034868 -0.010573 4C 4s 0.072276 0.411832 0.793154 0.106254 -0.215387 -0.004762 4C 5s 0.228955 -0.054498 -0.429832 -0.010368 -0.214205 -0.058546 4C 1pz -0.002649 -0.000929 -0.004474 -0.084073 0.100855 0.082494 4C 1px -0.034228 -0.009506 0.021123 0.258510 -0.289194 -0.253623 4C 1py -0.010846 0.006837 -0.005992 0.050648 -0.055477 -0.051205 4C 2pz 0.033177 -0.253412 0.003049 -0.342449 0.389434 0.499266 4C 2px -0.038082 -0.168458 0.168128 1.240942 -1.552886 -1.723736 4C 2py 0.097087 0.108912 -0.206895 0.261008 -0.435256 -0.385260 4C 3pz -0.130601 0.189318 0.260879 -0.039962 -0.105651 0.068390 4C 3px 0.007232 0.056506 0.016939 0.096293 -0.121342 -0.126625 4C 3py -0.115941 0.030371 0.212881 0.015035 -0.093423 -0.001581 4C 1dz2 -0.009297 -0.077026 0.066819 -0.156733 0.199770 0.193101 4C 1dxz -0.024797 -0.032318 0.059676 0.274616 -0.306768 -0.312734 4C 1dyz 0.011443 0.033165 -0.041121 0.021099 -0.036852 -0.048770 4C 1dx2y2 -0.029578 -0.061162 0.030795 0.049095 -0.039035 -0.076993 4C 1dxy -0.014242 -0.031246 0.019694 0.137506 -0.165124 -0.105072 4C 2dz2 -0.042540 -0.035859 0.036830 -0.080299 0.155300 0.199603 4C 2dxz -0.020842 -0.037788 -0.009425 0.103727 -0.163800 -0.295296 4C 2dyz -0.008242 0.095850 0.029030 -0.000820 -0.000525 0.000904 4C 2dx2y2 0.009052 -0.044155 0.125213 0.031309 -0.084464 -0.046410 4C 2dxy 0.003475 0.007947 0.071959 0.096491 -0.124081 -0.196907 4C 1f0 0.016718 0.046094 -0.040593 0.040447 -0.049411 -0.009348 4C 1f+1 0.050826 0.161054 -0.144278 -0.039514 0.013045 -0.015751 4C 1f-1 -0.000343 -0.016545 -0.008366 -0.010758 0.014064 -0.007451 4C 1f+2 -0.011587 -0.038859 0.038034 -0.105161 0.127859 0.114486 4C 1f-2 -0.043912 -0.179026 0.145890 -0.029511 0.075470 0.064401 4C 1f+3 0.074789 0.194353 -0.181574 -0.193891 0.188340 0.257515 4C 1f-3 -0.054261 -0.195380 0.161346 -0.124431 0.207846 0.188617 5C 1s 0.000847 -0.003995 0.004686 0.000383 -0.000163 0.000072 5C 2s 0.001535 -0.006807 0.007774 0.000673 0.000478 -0.000027 5C 3s -0.027217 0.183545 -0.120295 -0.018907 -0.051853 0.019148 5C 4s 0.081227 -0.717471 0.444729 0.056910 0.245269 -0.074272 5C 5s 0.090601 0.491767 -0.034441 -0.001622 0.193551 0.008253 5C 1pz -0.014555 0.016014 0.021457 0.103307 0.067707 -0.067438 5C 1px 0.019499 -0.022472 -0.043858 -0.330962 -0.225271 0.218728 5C 1py 0.012293 0.000561 -0.003909 -0.061188 -0.034201 0.040947 5C 2pz -0.002465 0.302612 0.219225 0.549632 0.460120 -0.463885 5C 2px -0.042253 -0.063030 -0.246888 -1.623245 -1.034203 1.490743 5C 2py -0.121635 -0.007127 0.201313 -0.367333 -0.316263 0.351686 5C 3pz -0.011414 -0.232229 0.002312 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-0.038900 5C 1f+2 -0.061378 0.178705 0.211104 0.158488 0.142409 -0.103372 5C 1f-2 0.009040 -0.020966 -0.003828 0.091853 0.056372 -0.070421 5C 1f+3 -0.004759 0.038229 0.037872 0.129814 0.051821 -0.053033 5C 1f-3 0.054728 -0.176979 -0.173497 0.079180 0.026134 -0.067163 6C 1s -0.000818 0.003995 -0.004701 0.000434 -0.000140 -0.000026 6C 2s -0.001523 0.006816 -0.007802 0.000725 0.000503 0.000059 6C 3s 0.029389 -0.184121 0.121051 -0.017010 -0.051463 -0.017822 6C 4s -0.093124 0.719515 -0.448252 0.048794 0.243534 0.068100 6C 5s -0.099433 -0.493754 0.031971 0.002901 0.192958 -0.011313 6C 1pz -0.017079 0.016299 0.020647 -0.102418 -0.068656 -0.066004 6C 1px 0.026649 -0.023195 -0.042166 0.329652 0.230090 0.215568 6C 1py 0.014181 0.000137 -0.003533 0.061636 0.035436 0.040968 6C 2pz -0.007797 0.301120 0.217038 -0.542804 -0.468536 -0.451906 6C 2px -0.010540 -0.065630 -0.239487 1.614449 1.072818 1.477047 6C 2py -0.122007 -0.005974 0.200384 0.362766 0.327790 0.349238 6C 3pz -0.011201 -0.231169 0.000627 -0.066233 -0.106920 -0.088491 6C 3px -0.041325 -0.141078 0.049198 0.074109 0.049482 0.175442 6C 3py 0.093130 0.293019 -0.151961 0.081526 0.172370 0.066612 6C 1dz2 0.022042 -0.067557 -0.093213 0.090082 0.052977 0.026358 6C 1dxz 0.004089 -0.020212 -0.028110 -0.113161 -0.038378 -0.046859 6C 1dyz -0.015938 0.056040 0.047094 -0.147843 -0.117815 -0.102739 6C 1dx2y2 0.014291 -0.050939 -0.016010 -0.203276 -0.133140 -0.153712 6C 1dxy 0.023542 -0.044953 -0.060695 0.332342 0.258309 0.268807 6C 2dz2 0.022575 -0.123857 -0.042641 0.035251 0.012414 0.053782 6C 2dxz 0.043963 -0.053365 -0.019033 -0.075704 -0.091572 -0.117257 6C 2dyz -0.010792 -0.038055 0.102879 -0.091166 -0.057695 -0.115738 6C 2dx2y2 -0.011947 0.014025 -0.028814 -0.089969 -0.011042 -0.136798 6C 2dxy -0.041134 -0.035516 -0.027632 0.221114 0.136002 0.265333 6C 1f0 0.032877 -0.121531 -0.120701 0.177033 0.160497 0.152814 6C 1f+1 0.056152 -0.176884 -0.173873 -0.154917 -0.084317 -0.187620 6C 1f-1 0.017714 -0.069760 -0.068594 -0.019722 -0.013922 -0.039496 6C 1f+2 -0.064568 0.178749 0.210119 -0.157868 -0.142439 -0.098067 6C 1f-2 0.007415 -0.019648 -0.002959 -0.090959 -0.058765 -0.069991 6C 1f+3 -0.008946 0.040306 0.038028 -0.130003 -0.053432 -0.053181 6C 1f-3 0.053189 -0.175993 -0.173018 -0.078117 -0.029233 -0.069423 7C 1s -0.002086 -0.004795 -0.004317 -0.000301 0.000758 -0.001102 7C 2s -0.003543 -0.008114 -0.007281 -0.000564 0.000840 -0.002003 7C 3s 0.028076 0.115979 0.198434 -0.022623 0.039413 0.004671 7C 4s -0.053259 -0.415033 -0.786544 0.121651 -0.230908 0.031177 7C 5s -0.222474 0.059248 0.428262 -0.010359 -0.208056 0.058681 7C 1pz -0.003413 -0.000166 -0.004323 0.082730 -0.097307 0.089255 7C 1px -0.030160 -0.012215 0.020350 -0.252035 0.275504 -0.269892 7C 1py -0.009644 0.006319 -0.006029 -0.049798 0.053335 -0.054983 7C 2pz 0.018343 -0.246370 -0.000897 0.326777 -0.357348 0.514604 7C 2px -0.025393 -0.177441 0.164357 -1.205265 1.467515 -1.810701 7C 2py 0.096264 0.108958 -0.208119 -0.259710 0.423951 -0.416817 7C 3pz 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0.011817 -0.015313 -0.005343 7C 1f+2 -0.014058 -0.035567 0.035747 0.102591 -0.121193 0.121251 7C 1f-2 -0.046892 -0.179313 0.145312 0.028538 -0.072578 0.068877 7C 1f+3 0.073742 0.196976 -0.180511 0.186292 -0.173149 0.265090 7C 1f-3 -0.056630 -0.193416 0.159646 0.121819 -0.199725 0.201947 8C 1s -0.000171 0.001589 0.001195 0.000316 0.000113 0.000488 8C 2s 0.000211 -0.000329 0.000927 0.000270 0.000344 0.000254 8C 3s -0.010851 0.124540 0.000500 0.004214 -0.009414 0.016302 8C 4s 0.010267 -0.567170 0.045124 -0.004239 0.075035 -0.058899 8C 5s 0.046749 0.979616 -0.066450 0.059264 0.034966 0.086164 8C 1pz -0.002687 0.006233 0.013468 -0.009088 -0.008093 -0.004712 8C 1px 0.001730 -0.001374 0.001289 0.031213 0.021318 0.023078 8C 1py 0.000071 0.006285 -0.006923 0.006692 0.002520 0.005485 8C 2pz 0.054556 -0.020110 -0.178279 0.076858 0.061389 0.023163 8C 2px 0.006563 0.044155 -0.028074 -0.331398 -0.251884 -0.204400 8C 2py -0.035449 -0.155976 0.103194 -0.043634 0.001226 -0.036863 8C 3pz -0.022307 -0.098794 0.056832 -0.006969 -0.031900 -0.003458 8C 3px -0.012169 -0.070253 0.012361 -0.014543 0.022408 -0.011690 8C 3py 0.022897 0.152920 -0.023011 0.013175 0.011865 0.004877 8C 1dz2 0.006157 -0.020379 -0.023690 0.023799 0.019117 0.012942 8C 1dxz -0.001245 -0.007247 -0.000147 -0.032434 -0.021084 -0.023831 8C 1dyz -0.006449 0.026909 0.020034 -0.017657 -0.013587 -0.007649 8C 1dx2y2 0.007805 -0.015479 -0.023052 -0.028825 -0.012888 -0.023757 8C 1dxy 0.003535 0.002373 -0.005466 0.031424 0.017975 0.020820 8C 2dz2 0.007435 0.013333 -0.025767 0.053442 0.031677 0.025430 8C 2dxz -0.011680 0.024803 0.048166 -0.042157 -0.028572 -0.001739 8C 2dyz 0.007374 0.070598 -0.008738 0.029112 0.012445 0.025302 8C 2dx2y2 0.030223 -0.045137 -0.091191 -0.015141 -0.015967 -0.017293 8C 2dxy 0.004242 0.016864 -0.024219 -0.099677 -0.062891 -0.054750 8C 1f0 -0.003727 0.002429 0.020857 0.014913 0.016785 0.018628 8C 1f+1 -0.020368 0.067013 0.068050 -0.009912 -0.019827 0.000066 8C 1f-1 0.005661 -0.016388 -0.018909 0.000450 -0.006133 -0.011116 8C 1f+2 0.012668 -0.056600 -0.035034 0.017835 0.010230 -0.004699 8C 1f-2 0.006703 -0.032219 -0.024114 -0.002775 0.007967 0.003076 8C 1f+3 0.002293 0.012310 -0.002408 0.060413 0.046377 0.048598 8C 1f-3 -0.008381 0.026827 0.019765 0.036214 0.018635 0.026141 9C 1s 0.000743 0.001180 -0.001400 0.000328 -0.000048 0.000149 9C 2s 0.000530 0.000780 0.000536 0.000254 -0.000349 0.000249 9C 3s 0.022002 0.003944 -0.122293 0.009785 0.011731 -0.003178 9C 4s -0.118110 0.045010 0.543553 -0.030255 -0.088422 0.035815 9C 5s 0.305219 -0.085537 -0.897890 0.009957 -0.016165 -0.080580 9C 1pz 0.002326 0.006947 0.006407 0.007045 -0.009977 0.008275 9C 1px -0.002443 -0.001820 0.005214 -0.025146 0.025376 -0.026483 9C 1py 0.004213 0.012672 -0.004042 -0.003982 0.006326 -0.004206 9C 2pz 0.032764 -0.125853 -0.129140 -0.097904 0.144859 -0.108083 9C 2px 0.030137 0.018373 -0.073156 0.268187 -0.263283 0.232788 9C 2py -0.019563 -0.184210 0.004109 0.030547 -0.030768 0.010547 9C 3pz -0.068719 0.034513 0.136703 0.009012 0.003306 0.030938 9C 3px -0.017672 -0.004385 0.019255 -0.020992 0.000836 -0.017573 9C 3py -0.026101 0.061422 0.104280 -0.012213 0.014694 0.002157 9C 1dz2 0.004401 0.028038 -0.016690 -0.013329 0.020904 -0.016142 9C 1dxz 0.007059 0.023135 -0.016979 0.027942 -0.026471 0.029883 9C 1dyz -0.008945 -0.015872 0.023392 -0.007538 0.002751 -0.005842 9C 1dx2y2 0.005866 0.009387 -0.012350 -0.005919 0.009370 -0.008864 9C 1dxy 0.000681 -0.002718 0.001894 0.031643 -0.036312 0.036613 9C 2dz2 0.015709 0.083200 -0.015563 0.044041 -0.053688 0.032593 9C 2dxz 0.019516 0.066015 -0.037390 -0.032124 0.038299 -0.018618 9C 2dyz -0.021146 0.029417 0.054092 -0.031054 0.027452 -0.014119 9C 2dx2y2 -0.012700 -0.039319 0.033247 -0.069206 0.066633 -0.054278 9C 2dxy -0.016948 -0.015663 0.034714 0.028182 -0.033964 0.016232 9C 1f0 -0.005203 -0.029000 0.020394 0.040272 -0.047336 0.052887 9C 1f+1 -0.005908 -0.017240 0.021709 -0.034211 0.032405 -0.041404 9C 1f-1 0.007097 0.008022 -0.033641 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-0.077337 -0.053399 0.083976 30O 1px -0.004880 0.017442 0.012733 0.076352 0.048919 -0.045890 30O 1py -0.020144 0.021346 0.039283 0.077239 0.040416 -0.065356 30O 2pz 0.030739 -0.145401 -0.080423 0.485783 0.336812 -0.489261 30O 2px -0.002110 -0.065105 -0.082925 -0.476435 -0.331227 0.367754 30O 2py 0.058847 -0.098734 -0.189679 -0.513556 -0.325295 0.434720 30O 3pz 0.056105 -0.049748 0.084509 0.162975 0.130643 -0.183634 30O 3px -0.029256 0.090103 -0.109125 -0.264428 -0.262654 0.350567 30O 3py -0.081472 0.055317 -0.076784 -0.131555 -0.224164 0.165055 30O 1dz2 -0.053109 0.162985 0.169184 0.009833 0.021990 0.046107 30O 1dxz 0.008053 0.007551 -0.003009 0.130776 0.089647 -0.146091 30O 1dyz 0.018462 -0.034511 -0.063175 0.113851 0.075419 -0.072347 30O 1dx2y2 -0.024622 0.088247 0.081550 -0.039062 -0.027509 0.040708 30O 1dxy 0.011443 -0.059652 -0.045881 -0.012187 -0.012401 -0.017203 30O 2dz2 -0.011881 0.042220 0.043246 -0.002281 0.006155 0.009498 30O 2dxz 0.012864 -0.043808 -0.029530 0.147315 0.106448 -0.133312 30O 2dyz 0.005581 -0.006577 0.023705 0.174802 0.119483 -0.140129 30O 2dx2y2 -0.000209 -0.001577 0.009874 0.042870 0.031222 -0.011091 30O 2dxy 0.014150 -0.046624 -0.067136 -0.189348 -0.135590 0.148368 30O 1f0 0.044287 -0.121310 -0.118070 -0.186412 -0.144673 0.128065 30O 1f+1 -0.033660 0.130557 0.129073 -0.098242 -0.074723 0.153521 30O 1f-1 -0.065516 0.214988 0.214591 -0.081955 -0.021383 0.112155 30O 1f+2 0.003400 -0.002558 -0.035933 0.023431 0.042553 -0.043938 30O 1f-2 -0.008735 0.014463 -0.002240 0.301826 0.203507 -0.214336 30O 1f+3 0.040305 -0.113479 -0.123719 -0.063021 -0.047544 -0.008125 30O 1f-3 0.001902 -0.010331 -0.042311 0.089132 0.040553 -0.048639 31O 1s 0.000674 0.000943 0.000667 -0.006361 -0.004820 -0.003386 31O 2s 0.001914 0.003299 0.002840 -0.026138 -0.019508 -0.015666 31O 3s -0.020269 -0.037273 -0.045447 0.398584 0.297252 0.271436 31O 4s 0.068383 0.056378 0.129906 -1.068245 -0.800903 -0.833375 31O 5s 0.065798 -0.092540 0.217257 -0.729220 -0.590887 -0.541724 31O 1pz 0.000303 0.033843 0.021881 0.076156 0.055421 0.083166 31O 1px -0.006405 0.017514 0.012201 -0.076077 -0.049732 -0.045206 31O 1py -0.021815 0.021631 0.038697 -0.076688 -0.041973 -0.064823 31O 2pz 0.021765 -0.144745 -0.082437 -0.478889 -0.348285 -0.484120 31O 2px 0.005280 -0.065089 -0.080305 0.473060 0.339046 0.362571 31O 2py 0.067896 -0.099688 -0.186707 0.509823 0.335554 0.430203 31O 3pz 0.057384 -0.050921 0.084983 -0.160959 -0.137603 -0.181291 31O 3px -0.029215 0.090029 -0.108828 0.260566 0.271719 0.347391 31O 3py -0.082629 0.056564 -0.078355 0.131499 0.231707 0.159391 31O 1dz2 0.053179 -0.162643 -0.168648 0.011447 0.020276 -0.047092 31O 1dxz -0.006223 -0.006698 0.003330 0.129584 0.093073 0.144432 31O 1dyz -0.016081 0.034411 0.064144 0.113177 0.077455 0.072134 31O 1dx2y2 0.024025 -0.088234 -0.081720 -0.038281 -0.029251 -0.041234 31O 1dxy -0.011961 0.059602 0.045042 -0.013047 -0.012039 0.017399 31O 2dz2 0.011690 -0.042148 -0.042986 -0.001445 0.006021 -0.009592 31O 2dxz -0.010388 0.043593 0.030264 0.145328 0.109643 0.131766 31O 2dyz -0.002636 0.006651 -0.022862 0.173515 0.122649 0.138260 31O 2dx2y2 0.001443 0.001233 -0.009756 0.043355 0.031579 0.010909 31O 2dxy -0.017132 0.046741 0.066237 -0.188285 -0.138946 -0.146182 31O 1f0 0.048266 -0.120775 -0.115996 0.186686 0.147320 0.125506 31O 1f+1 -0.031907 0.130758 0.129043 0.095233 0.078066 0.151692 31O 1f-1 -0.063585 0.214540 0.214433 0.079233 0.025074 0.113513 31O 1f+2 0.003602 -0.003094 -0.035749 -0.022054 -0.042809 -0.042406 31O 1f-2 -0.015043 0.014337 -0.004568 -0.300574 -0.208354 -0.211823 31O 1f+3 0.042011 -0.113768 -0.122559 0.064321 0.046518 -0.009527 31O 1f-3 0.000360 -0.010384 -0.043278 -0.088589 -0.042291 -0.049593 32O 1s 0.000006 0.001030 0.000014 0.000018 -0.000070 0.000374 32O 2s 0.000026 0.003207 0.000015 -0.000137 -0.000197 0.001199 32O 3s 0.001052 -0.035714 0.001264 0.006175 0.003353 -0.014527 32O 4s -0.004184 0.087506 -0.004873 -0.014881 -0.011877 0.027381 32O 5s -0.011392 -0.147481 -0.006436 -0.006840 0.005593 0.021031 32O 1pz 0.171904 -0.005364 0.055558 -0.009421 0.078196 -0.011136 32O 1px 0.062054 -0.001066 0.020057 -0.005579 0.030155 -0.004173 32O 1py -0.004276 -0.005849 -0.000316 -0.003961 -0.002587 -0.004416 32O 2pz -0.982168 0.026988 -0.330931 0.053280 -0.422753 0.048718 32O 2px -0.355077 0.009815 -0.117903 0.032895 -0.157104 0.013245 32O 2py 0.019745 0.022477 0.001510 -0.002366 0.007731 0.017664 32O 3pz 0.128184 -0.027043 -0.062870 0.017528 0.044313 -0.083652 32O 3px 0.051329 0.021020 -0.026110 -0.010505 0.019866 -0.011087 32O 3py -0.014806 -0.114543 0.003519 0.021357 0.003647 -0.013214 32O 1dz2 -0.208546 0.035041 -0.041698 -0.011351 -0.062472 0.030891 32O 1dxz 0.265800 -0.003728 0.040171 -0.006823 0.077817 -0.007769 32O 1dyz -0.334540 0.032593 -0.159003 0.001892 -0.160539 0.016717 32O 1dx2y2 0.107693 0.023245 0.013579 -0.024503 0.031737 0.017970 32O 1dxy -0.131281 -0.077351 -0.052219 0.075200 -0.035731 0.001433 32O 2dz2 -0.113140 -0.001853 -0.057742 0.010404 -0.060122 -0.006335 32O 2dxz 0.136370 0.002733 0.074941 -0.018789 0.070007 -0.004108 32O 2dyz -0.230954 -0.005222 -0.058370 0.019018 -0.082142 0.005961 32O 2dx2y2 0.054965 -0.012126 0.032074 0.005713 0.028833 -0.012743 32O 2dxy -0.087256 0.038127 -0.026362 -0.019753 -0.044183 -0.000089 32O 1f0 -0.009012 0.011185 -0.014640 -0.005429 -0.001159 -0.002686 32O 1f+1 -0.047128 -0.004698 0.001669 0.003095 0.001852 -0.000594 32O 1f-1 -0.257345 0.029681 -0.087014 -0.008302 -0.107520 0.017012 32O 1f+2 0.062146 -0.009156 -0.015456 0.009535 0.005453 -0.007066 32O 1f-2 0.381575 0.013895 0.130417 -0.041773 0.157534 -0.009148 32O 1f+3 -0.047742 0.008281 0.004024 0.003730 -0.010412 -0.007368 32O 1f-3 -0.193178 0.016412 -0.069736 0.002519 -0.088636 0.004977 33O 1s 0.000147 -0.000259 -0.000456 0.004953 -0.005498 0.004451 33O 2s 0.000579 -0.000715 -0.001690 0.019986 -0.022384 0.019920 33O 3s -0.007281 0.006263 0.016933 -0.295632 0.333222 -0.331937 33O 4s 0.022969 -0.011880 0.003859 0.757141 -0.867056 0.977138 33O 5s -0.009372 0.146663 0.092457 0.402891 -0.444677 0.630923 33O 1pz -0.014572 -0.032679 0.019020 -0.059671 0.074135 -0.091965 33O 1px -0.003120 -0.018550 0.005487 0.070567 -0.082974 0.085442 33O 1py 0.009186 0.035951 -0.040624 -0.028939 0.035188 -0.056421 33O 2pz 0.057182 0.136584 -0.080825 0.390445 -0.455804 0.590276 33O 2px 0.017962 0.075042 -0.041336 -0.401303 0.475561 -0.569668 33O 2py -0.040256 -0.161136 0.168289 0.146467 -0.187702 0.268819 33O 3pz 0.044303 0.057686 0.144486 0.208665 -0.145937 0.232608 33O 3px -0.025494 -0.108120 -0.128010 -0.167547 0.181945 -0.411894 33O 3py 0.023107 0.015949 0.016358 -0.005590 -0.044196 -0.029235 33O 1dz2 0.045294 0.159888 -0.153877 0.005043 0.031703 -0.036731 33O 1dxz 0.008808 0.026713 0.008728 -0.073692 0.067963 -0.052114 33O 1dyz -0.038699 -0.120744 0.081446 0.062956 -0.098983 0.098599 33O 1dx2y2 0.011765 0.031270 -0.043740 0.079394 -0.103019 0.137755 33O 1dxy 0.027638 0.108692 -0.081824 -0.012036 0.062434 -0.102919 33O 2dz2 0.016351 0.044197 -0.029182 0.073285 -0.067537 0.067269 33O 2dxz -0.014497 -0.032042 0.021387 -0.173761 0.199228 -0.240581 33O 2dyz -0.008380 -0.030261 0.034361 0.048996 -0.064271 0.066368 33O 2dx2y2 -0.007252 -0.029471 0.026402 0.060567 -0.067298 0.087070 33O 2dxy 0.014854 0.054993 -0.050200 -0.063548 0.078824 -0.080309 33O 1f0 0.069152 0.232362 -0.168729 -0.040662 0.100667 -0.078463 33O 1f+1 -0.043285 -0.134713 0.131225 -0.140623 0.124351 -0.081988 33O 1f-1 -0.010216 -0.055241 0.058475 0.078930 -0.117005 0.117820 33O 1f+2 0.020871 0.023608 -0.073137 0.188019 -0.199523 0.210326 33O 1f-2 0.047931 0.186626 -0.159609 -0.129011 0.196633 -0.207691 33O 1f+3 0.025625 0.041462 -0.065682 0.100845 -0.091960 0.124407 33O 1f-3 0.025092 0.097654 -0.080580 -0.069548 0.102918 -0.155703 34O 1s 0.000060 -0.000080 -0.001199 0.006469 0.004772 0.003475 34O 2s 0.000381 -0.000872 -0.004694 0.026466 0.018985 0.015841 34O 3s -0.008005 0.027571 0.068650 -0.399445 -0.274674 -0.267939 34O 4s 0.030791 -0.125696 -0.174236 1.052530 0.696661 0.800689 34O 5s -0.025637 -0.207583 -0.005237 0.591450 0.262176 0.446556 34O 1pz -0.015861 0.045555 0.035069 -0.012670 -0.027334 -0.022730 34O 1px -0.009293 0.018199 0.024005 -0.126730 -0.091183 -0.100570 34O 1py -0.003070 0.014370 0.029460 0.036190 0.012084 0.045278 34O 2pz 0.067723 -0.189602 -0.161689 0.073394 0.113518 0.089816 34O 2px 0.037709 -0.134569 -0.151751 0.781910 0.507075 0.656119 34O 2py 0.013175 -0.054817 -0.101624 -0.242837 -0.108729 -0.248794 34O 3pz -0.001944 0.029868 0.002016 -0.002924 -0.013022 -0.050330 34O 3px 0.027173 -0.171783 0.099947 0.310860 0.181927 0.406930 34O 3py -0.035767 0.035885 -0.028311 -0.036258 -0.116798 -0.014020 34O 1dz2 0.024168 -0.075466 -0.047115 -0.118317 -0.073557 -0.117743 34O 1dxz 0.047991 -0.141070 -0.156094 0.040891 0.057208 0.044101 34O 1dyz -0.019100 0.059773 0.076998 -0.065377 -0.040979 -0.017235 34O 1dx2y2 0.030130 -0.088907 -0.120909 0.112660 0.087486 0.073342 34O 1dxy 0.029935 -0.085724 -0.059661 -0.011897 0.011243 0.017862 34O 2dz2 -0.012272 0.040841 0.039299 -0.132203 -0.090288 -0.098492 34O 2dxz 0.020894 -0.065759 -0.065556 0.047966 0.048541 0.020558 34O 2dyz -0.001913 0.012872 0.007727 0.003426 -0.004270 0.001998 34O 2dx2y2 0.012184 -0.037465 -0.040709 0.194074 0.128798 0.166258 34O 2dxy 0.006507 -0.021266 -0.028448 -0.168466 -0.097895 -0.127136 34O 1f0 -0.045875 0.155025 0.145017 -0.058566 -0.087301 -0.062410 34O 1f+1 0.006904 -0.063773 -0.023434 -0.261770 -0.191396 -0.222060 34O 1f-1 -0.018460 0.068669 0.068140 0.078958 0.041742 0.064370 34O 1f+2 0.043828 -0.152517 -0.152405 0.046355 0.079633 0.035462 34O 1f-2 -0.045349 0.136273 0.133822 -0.074332 -0.092402 -0.040355 34O 1f+3 -0.062898 0.153953 0.222871 -0.208451 -0.168659 -0.127656 34O 1f-3 -0.013134 0.060025 0.045088 0.182893 0.102268 0.090417 35O 1s 0.000626 -0.000833 0.000219 -0.005189 0.005817 -0.004803 35O 2s 0.001591 -0.002970 0.001275 -0.020962 0.023930 -0.021299 35O 3s -0.010879 0.038797 -0.030465 0.314509 -0.368794 0.354582 35O 4s 0.026721 -0.097802 0.133854 -0.830976 1.005462 -1.051710 35O 5s 0.012116 0.082392 0.208152 -0.508404 0.735600 -0.708476 35O 1pz 0.001765 -0.029243 0.007984 0.010160 -0.022876 0.032792 35O 1px 0.007681 -0.008858 0.006244 0.078020 -0.095570 0.101843 35O 1py 0.024201 0.034635 -0.041343 0.063086 -0.054459 0.087721 35O 2pz -0.002134 0.110990 -0.033785 -0.111613 0.170267 -0.203862 35O 2px -0.023462 0.022568 0.023295 -0.509505 0.646185 -0.716688 35O 2py -0.097517 -0.169749 0.201588 -0.360671 0.372135 -0.515213 35O 3pz 0.065484 -0.001931 0.014618 -0.063995 0.000613 0.053227 35O 3px 0.061792 0.091098 0.167446 -0.273546 0.384741 -0.452011 35O 3py 0.084052 0.039340 0.081047 -0.088501 0.166676 -0.138939 35O 1dz2 0.032039 0.111173 -0.087729 0.030480 -0.011761 0.013897 35O 1dxz 0.039968 0.095713 -0.096178 0.026650 -0.028032 0.050553 35O 1dyz -0.014655 -0.044774 0.018956 -0.035802 0.033865 0.009574 35O 1dx2y2 0.046745 0.134764 -0.125390 -0.040379 0.063554 -0.015286 35O 1dxy -0.029080 -0.079578 0.043499 -0.110434 0.135727 -0.192648 35O 2dz2 0.005703 -0.004023 -0.003457 0.094575 -0.119772 0.141283 35O 2dxz 0.004511 0.028783 -0.010976 -0.094797 0.122022 -0.107895 35O 2dyz 0.007800 0.020096 -0.003215 -0.041874 0.053524 -0.054809 35O 2dx2y2 0.008198 0.037296 -0.025019 -0.070826 0.100835 -0.106731 35O 2dxy -0.027437 -0.064534 0.077708 -0.171184 0.186529 -0.211226 35O 1f0 -0.004273 -0.023022 0.014215 0.040791 -0.035013 -0.002540 35O 1f+1 0.055991 0.140571 -0.090160 0.106513 -0.096641 0.107278 35O 1f-1 0.039900 0.116518 -0.080835 0.077655 -0.069454 0.080968 35O 1f+2 0.045470 0.166818 -0.144296 -0.008011 0.055366 -0.011623 35O 1f-2 -0.002408 0.008675 0.006503 -0.084563 0.087569 -0.066767 35O 1f+3 -0.074499 -0.215653 0.212719 -0.037980 -0.006175 -0.091003 35O 1f-3 0.025653 0.010476 0.017425 0.262347 -0.298721 0.342652 660 661 662 663 664 665 6.07432 6.07956 6.09744 6.10252 6.10322 6.10444 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000096 0.004052 -0.000214 -0.003498 -0.000253 0.000212 0Cu 2s -0.000166 0.007077 -0.000368 -0.006021 -0.000439 0.000302 0Cu 3s -0.001606 0.067755 -0.003561 -0.058342 -0.004226 0.003435 0Cu 4s 0.003273 -0.131448 0.006909 0.112333 0.008360 -0.006144 0Cu 5s -0.018720 0.166733 -0.016039 -0.180802 -0.019803 0.011897 0Cu 6s 0.016814 -0.064873 0.007614 0.019363 0.008377 -0.002071 0Cu 1pz 0.000195 -0.002729 0.000612 0.001324 -0.000269 -0.000036 0Cu 1px -0.000078 0.006620 0.000066 -0.004819 -0.000781 -0.000452 0Cu 1py -0.000189 0.001299 -0.000337 -0.000893 -0.000473 0.000330 0Cu 2pz -0.000748 0.011799 -0.002699 -0.005599 0.001200 0.000490 0Cu 2px 0.000396 -0.028264 -0.000320 0.020590 0.003262 0.002038 0Cu 2py 0.000802 -0.005543 0.001505 0.003685 0.002332 -0.001391 0Cu 3pz 0.001291 -0.027698 0.006789 0.012334 -0.003794 -0.002273 0Cu 3px -0.001257 0.063500 0.001117 -0.046240 -0.007336 -0.005226 0Cu 3py -0.001734 0.012609 -0.003840 -0.007274 -0.006437 0.003794 0Cu 1dz2 0.021454 0.005118 -0.006853 -0.001754 -0.001856 0.004019 0Cu 1dxz 0.005844 0.005280 -0.001021 -0.004487 -0.001918 -0.010731 0Cu 1dyz -0.012563 0.004572 -0.016130 0.000530 0.004519 -0.001630 0Cu 1dx2y2 0.013559 -0.005798 -0.002728 0.006029 0.003244 -0.004130 0Cu 1dxy 0.000980 -0.002913 -0.006508 0.004996 -0.008422 -0.001689 0Cu 2dz2 -0.056384 -0.014121 0.018747 0.005213 0.004455 -0.008964 0Cu 2dxz -0.016473 -0.014551 0.003049 0.012269 0.005248 0.025698 0Cu 2dyz 0.033111 -0.011661 0.039943 -0.001093 -0.011314 0.003383 0Cu 2dx2y2 -0.035911 0.016708 0.007697 -0.016923 -0.007144 0.010046 0Cu 2dxy -0.002575 0.008569 0.016622 -0.013288 0.019591 0.003450 0Cu 3dz2 0.088793 0.027603 -0.024335 -0.016304 -0.000711 0.010393 0Cu 3dxz 0.027318 0.030559 -0.008074 -0.025513 -0.016854 -0.035066 0Cu 3dyz -0.059828 0.014347 -0.030254 -0.003154 0.014421 -0.004145 0Cu 3dx2y2 0.054525 -0.039464 -0.011493 0.038346 0.004926 -0.015562 0Cu 3dxy 0.002059 -0.024500 -0.015186 0.025882 -0.025569 0.006281 0Cu 4pz -0.005132 0.080717 -0.023536 -0.040751 0.099056 -0.056011 0Cu 4px 0.009609 -0.146336 -0.005535 0.106620 0.059349 0.010815 0Cu 4py -0.000416 -0.027211 0.013155 0.011213 -0.033522 -0.099324 0Cu 4dz2 0.073347 0.273222 -0.078824 -0.166150 -0.013388 0.056329 0Cu 4dxz -0.025061 0.386821 0.020653 -0.270741 -0.051911 -0.089673 0Cu 4dyz -0.015662 0.111248 -0.351182 0.000095 0.081934 -0.004158 0Cu 4dx2y2 0.052169 -0.571601 0.009047 0.406919 0.087548 -0.041081 0Cu 4dxy 0.024761 -0.175498 -0.109647 0.168247 -0.029232 -0.013877 0Cu 1f0 0.001297 -0.002089 0.002079 0.000157 -0.001453 -0.003626 0Cu 1f+1 -0.001259 0.002736 -0.001395 0.001165 0.002175 -0.006794 0Cu 1f-1 -0.003420 -0.003435 0.002654 -0.001969 0.001593 -0.005926 0Cu 1f+2 -0.001368 -0.003530 0.001207 0.001660 -0.003731 0.002992 0Cu 1f-2 0.006222 -0.001518 -0.007054 0.000063 -0.004073 -0.000615 0Cu 1f+3 0.004867 0.001080 0.001423 0.001540 0.005663 -0.003005 0Cu 1f-3 -0.001019 0.000268 0.006309 -0.001811 -0.005316 -0.004846 1Cu 1s 0.000069 -0.004081 0.000182 0.003510 0.000605 0.000117 1Cu 2s 0.000120 -0.007125 0.000315 0.006041 0.001042 0.000135 1Cu 3s 0.001150 -0.068241 0.003034 0.058542 0.010095 0.001832 1Cu 4s -0.002040 0.132396 -0.005912 -0.112766 -0.019264 -0.003033 1Cu 5s -0.012255 -0.169906 0.010845 0.188441 0.025417 0.006972 1Cu 6s 0.013150 0.065327 -0.006567 -0.020855 0.001813 -0.001092 1Cu 1pz -0.000108 -0.002750 0.000622 0.001247 0.000601 -0.000021 1Cu 1px -0.000189 0.006593 0.000067 -0.004846 -0.000403 0.000608 1Cu 1py 0.000127 0.001314 -0.000347 -0.000982 0.000203 -0.000306 1Cu 2pz 0.000383 0.011878 -0.002740 -0.005274 -0.002607 -0.000247 1Cu 2px 0.000750 -0.028151 -0.000331 0.020688 0.001795 -0.002704 1Cu 2py -0.000533 -0.005620 0.001552 0.004140 -0.001204 0.001295 1Cu 3pz -0.000539 -0.027820 0.006878 0.011447 0.006881 0.001737 1Cu 3px -0.001359 0.063242 0.001157 -0.046457 -0.004030 0.006736 1Cu 3py 0.001096 0.012855 -0.003972 -0.008617 0.004075 -0.003635 1Cu 1dz2 0.021692 -0.004156 0.006424 0.002416 -0.001317 0.003895 1Cu 1dxz 0.005956 -0.005435 0.000826 0.004518 -0.000874 -0.010931 1Cu 1dyz -0.012426 -0.005284 0.016243 -0.001500 0.004225 -0.001735 1Cu 1dx2y2 0.013334 0.006279 0.002498 -0.006648 0.001629 -0.003947 1Cu 1dxy 0.000887 0.002623 0.006575 -0.003083 -0.009432 -0.001576 1Cu 2dz2 -0.056948 0.011713 -0.017578 -0.006816 0.002898 -0.008622 1Cu 2dxz -0.016815 0.014850 -0.002538 -0.012468 0.002351 0.026249 1Cu 2dyz 0.032970 0.013666 -0.040205 0.003446 -0.010661 0.003633 1Cu 2dx2y2 -0.035255 -0.017989 -0.007093 0.018208 -0.002697 0.009542 1Cu 2dxy -0.002217 -0.007819 -0.016771 0.008764 0.022352 0.003135 1Cu 3dz2 0.089376 -0.024424 0.021813 0.017408 0.003654 0.009824 1Cu 3dxz 0.028202 -0.031314 0.007402 0.027746 -0.010423 -0.036332 1Cu 3dyz -0.060979 -0.019007 0.029436 0.000602 0.014892 -0.004268 1Cu 3dx2y2 0.052980 0.041677 0.010442 -0.038748 -0.004698 -0.014472 1Cu 3dxy 0.000642 0.022859 0.015104 -0.019285 -0.031330 0.007076 1Cu 4pz 0.004447 0.080329 -0.022386 -0.017565 -0.106116 0.057411 1Cu 4px -0.003080 -0.145240 -0.006002 0.117675 -0.031802 -0.014534 1Cu 4py 0.002257 -0.028141 0.014296 0.006802 0.037340 0.099335 1Cu 4dz2 0.082908 -0.267123 0.081296 0.168389 0.028368 0.051547 1Cu 4dxz -0.010856 -0.390922 -0.022836 0.274969 0.015833 -0.097827 1Cu 4dyz -0.015828 -0.108993 0.361429 -0.018574 0.080747 -0.006917 1Cu 4dx2y2 0.028992 0.572419 -0.005922 -0.420517 -0.017071 -0.028791 1Cu 4dxy 0.016144 0.176096 0.114630 -0.160084 -0.068725 -0.010413 1Cu 1f0 -0.001264 -0.002145 0.002312 -0.000017 0.001461 0.003625 1Cu 1f+1 0.001248 0.002856 -0.001488 0.001941 -0.001875 0.006859 1Cu 1f-1 0.003742 -0.003168 0.002664 -0.001365 -0.001663 0.005936 1Cu 1f+2 0.001326 -0.003508 0.001009 0.000898 0.003874 -0.003072 1Cu 1f-2 -0.006135 -0.001956 -0.007030 -0.000925 0.004288 0.000661 1Cu 1f+3 -0.004747 0.000982 0.001566 0.002865 -0.005271 0.002972 1Cu 1f-3 0.001006 0.000454 0.006467 -0.002735 0.005042 0.004867 2C 1s -0.001658 0.000106 0.000020 0.000013 0.000116 0.000121 2C 2s -0.000987 -0.000065 0.000063 -0.000045 0.000015 0.000058 2C 3s -0.035927 0.013756 0.001687 0.001526 0.003593 0.003260 2C 4s 0.105123 -0.058332 -0.003133 -0.015211 -0.015261 -0.013907 2C 5s -0.354374 0.004035 -0.039847 0.051587 -0.018306 0.063940 2C 1pz -0.000326 -0.001551 -0.006703 0.005976 0.008032 0.001286 2C 1px -0.010145 0.012390 0.021406 -0.018756 -0.021772 -0.003180 2C 1py 0.019109 0.002408 0.005576 -0.004095 -0.007352 -0.002425 2C 2pz -0.056978 0.026920 0.073735 -0.085557 -0.088936 -0.023947 2C 2px 0.097132 -0.166685 -0.201192 0.215172 0.225207 0.050873 2C 2py -0.218833 -0.030790 -0.052065 0.039696 0.077473 0.026080 2C 3pz -0.067588 -0.048547 0.013832 0.007469 -0.043467 -0.003346 2C 3px -0.011739 0.122743 -0.063696 -0.001965 0.094904 0.049478 2C 3py -0.000051 0.028933 -0.023960 0.013198 0.018715 0.015285 2C 1dz2 -0.027229 -0.007496 -0.016456 0.014153 0.019725 0.003305 2C 1dxz -0.028118 0.014907 0.024557 -0.024384 -0.026656 -0.001084 2C 1dyz 0.021228 -0.007737 -0.001207 0.003227 -0.000671 -0.001800 2C 1dx2y2 -0.009959 -0.006504 -0.002218 0.004568 0.002548 0.000673 2C 1dxy -0.001238 0.023983 0.023294 -0.026928 -0.025838 -0.001975 2C 2dz2 -0.059128 -0.012956 0.056251 -0.047396 -0.077389 -0.020612 2C 2dxz -0.045803 0.024389 -0.078929 0.051714 0.110746 0.035698 2C 2dyz -0.015964 -0.024388 -0.044261 0.045874 0.061775 0.008259 2C 2dx2y2 0.090461 -0.031350 -0.062045 0.070218 0.077128 0.009442 2C 2dxy 0.025549 0.043934 0.055964 -0.079386 -0.081070 -0.004707 2C 1f0 -0.015016 -0.049941 -0.007652 0.017410 -0.007823 -0.004686 2C 1f+1 -0.018108 0.045316 0.002087 -0.013099 0.011089 0.006151 2C 1f-1 0.016847 0.010223 -0.017417 0.019081 0.034960 0.003634 2C 1f+2 -0.031147 0.029794 0.000655 -0.005435 0.012709 0.006129 2C 1f-2 0.025319 0.002275 0.036924 -0.048781 -0.067027 -0.008293 2C 1f+3 -0.043894 -0.016461 0.033829 -0.038516 -0.063210 -0.006073 2C 1f-3 0.058433 -0.012630 0.007559 -0.004068 -0.017655 -0.006047 3C 1s 0.001691 -0.000414 0.000135 0.000161 -0.000096 -0.000034 3C 2s 0.001018 -0.000201 0.000194 0.000050 -0.000094 0.000049 3C 3s 0.037240 -0.016653 -0.001872 0.012308 -0.001999 0.002140 3C 4s -0.118316 0.063294 0.024330 -0.049197 0.007241 -0.002948 3C 5s 0.350237 -0.028873 -0.016910 0.002644 0.086307 -0.035677 3C 1pz -0.017519 -0.004053 0.008594 0.006502 0.001018 0.009593 3C 1px -0.011586 0.018188 -0.023957 -0.015842 0.000176 -0.019136 3C 1py -0.004991 0.005334 -0.003254 -0.004104 0.000751 -0.002734 3C 2pz 0.194422 0.040895 -0.072302 -0.076834 -0.008100 -0.098447 3C 2px 0.140967 -0.224677 0.240960 0.198406 -0.017257 0.202318 3C 2py -0.002062 -0.052235 0.000555 0.039792 0.000281 0.016592 3C 3pz -0.001249 -0.045397 -0.039058 -0.014218 0.033737 -0.047783 3C 3px 0.006270 0.125490 0.067210 -0.003390 -0.038974 0.087800 3C 3py -0.063501 0.017114 0.010466 -0.003304 -0.024151 0.016947 3C 1dz2 -0.018772 -0.017031 0.014264 0.013520 0.003432 0.013476 3C 1dxz -0.010790 0.026044 -0.017587 -0.017281 -0.002431 -0.013964 3C 1dyz 0.019835 0.006939 -0.014323 -0.009246 -0.002008 -0.013355 3C 1dx2y2 -0.034950 0.022128 -0.020632 -0.016460 0.000170 -0.013668 3C 1dxy 0.004225 -0.017128 0.025979 0.019602 0.000963 0.023368 3C 2dz2 0.039380 -0.056256 0.046101 0.056006 0.003861 0.041465 3C 2dxz 0.053785 0.034220 -0.074012 -0.080446 -0.007686 -0.085865 3C 2dyz 0.005234 -0.007450 0.025617 0.024393 -0.006129 0.035322 3C 2dx2y2 -0.085433 0.047707 -0.004721 -0.016346 -0.007645 0.010618 3C 2dxy -0.043453 0.009791 -0.128329 -0.083096 0.025983 -0.133306 3C 1f0 -0.017836 0.029202 0.024542 0.022135 -0.004778 0.041186 3C 1f+1 -0.063445 -0.014826 -0.024269 -0.020708 0.009295 -0.031148 3C 1f-1 0.008797 -0.011176 -0.029432 -0.029443 0.003570 -0.041353 3C 1f+2 0.036417 0.004424 -0.036440 -0.036480 -0.002234 -0.045634 3C 1f-2 0.023141 0.002439 0.030470 0.034438 -0.004052 0.041396 3C 1f+3 -0.022083 0.075514 -0.002613 -0.011661 -0.011647 0.019269 3C 1f-3 -0.030865 0.041170 -0.018005 -0.024029 -0.004887 -0.009154 4C 1s 0.001149 0.000345 -0.000548 0.000716 0.000200 -0.000065 4C 2s 0.001793 0.000476 -0.000906 0.001258 0.000365 -0.000085 4C 3s 0.032363 -0.024976 -0.006178 -0.004798 0.004208 -0.002546 4C 4s -0.163834 0.121875 0.055737 -0.020555 -0.039113 0.012396 4C 5s 0.075031 -0.012095 0.022064 -0.003563 -0.067414 -0.023828 4C 1pz 0.020220 -0.065313 -0.047389 0.060088 0.047423 0.011115 4C 1px -0.052957 0.204162 0.150334 -0.191435 -0.152241 -0.034092 4C 1py 0.002391 0.039846 0.030193 -0.038214 -0.030399 -0.007252 4C 2pz -0.212293 -0.325346 -0.312963 0.303144 0.275919 0.020139 4C 2px -0.379916 1.012317 1.012465 -1.008065 -0.821119 -0.019287 4C 2py 0.083655 0.197629 0.229044 -0.226300 -0.199914 -0.021756 4C 3pz -0.101645 0.066721 -0.064083 -0.012428 -0.047093 0.078603 4C 3px -0.026623 -0.295742 0.128579 0.169342 -0.054017 -0.138174 4C 3py -0.161200 -0.074409 0.013217 0.056363 -0.044245 0.000830 4C 1dz2 -0.068896 -0.142260 -0.060669 0.073646 0.023378 0.011825 4C 1dxz -0.086185 0.241446 0.102378 -0.126765 -0.034745 -0.008161 4C 1dyz 0.048243 0.041273 -0.053219 0.057047 0.109891 0.015230 4C 1dx2y2 -0.059477 0.070363 -0.064124 0.062648 0.143100 0.026552 4C 1dxy -0.060767 0.049658 0.241687 -0.263829 -0.353108 -0.060183 4C 2dz2 0.053533 -0.112747 -0.077327 0.084233 0.029725 -0.042596 4C 2dxz 0.029929 0.165286 0.115366 -0.119658 -0.052182 0.066781 4C 2dyz 0.025987 0.017233 -0.008297 0.005707 0.008003 -0.000487 4C 2dx2y2 -0.079086 0.033774 0.005980 -0.017656 -0.001672 0.002685 4C 2dxy -0.037982 0.114478 0.122231 -0.095689 -0.072972 0.059838 4C 1f0 0.032601 -0.005233 0.149808 -0.163166 -0.244865 -0.036211 4C 1f+1 0.176872 0.011843 -0.124659 0.138833 0.202204 0.018151 4C 1f-1 -0.001229 0.026188 -0.094645 0.087023 0.149327 0.021117 4C 1f+2 -0.027520 -0.062545 -0.144420 0.153360 0.189512 0.025843 4C 1f-2 -0.174492 -0.078232 0.060877 -0.042764 -0.109275 -0.008006 4C 1f+3 0.211906 -0.214213 0.028829 -0.005733 -0.156682 -0.039957 4C 1f-3 -0.167802 -0.117048 -0.063215 0.061522 0.024908 0.008590 5C 1s -0.000487 -0.000198 -0.001140 -0.000325 0.000336 -0.001353 5C 2s -0.000648 -0.000520 -0.001892 -0.000425 0.000590 -0.002026 5C 3s -0.026143 0.019206 0.007161 -0.018753 -0.006319 -0.008874 5C 4s 0.094734 -0.067935 0.013906 0.100642 0.025234 0.105552 5C 5s -0.079242 0.015987 0.028475 -0.009376 0.036733 0.018530 5C 1pz 0.005208 -0.085338 0.052987 0.054469 0.001822 0.040349 5C 1px -0.059628 0.268804 -0.169213 -0.171909 -0.004564 -0.125208 5C 1py -0.007467 0.049816 -0.034534 -0.034873 0.000016 -0.028338 5C 2pz -0.074126 -0.427570 0.393572 0.270229 0.074637 0.272040 5C 2px -0.297791 1.402038 -1.103552 -0.819375 -0.200106 -0.673618 5C 2py -0.337670 0.311250 -0.272691 -0.176302 -0.023176 -0.155326 5C 3pz 0.146094 0.092773 0.045423 -0.066819 -0.000162 0.008942 5C 3px 0.057890 -0.265394 -0.121571 0.179398 0.182401 -0.077683 5C 3py -0.100140 -0.059999 -0.021951 0.057583 -0.063631 0.009738 5C 1dz2 -0.070200 -0.021210 0.149939 0.136471 -0.007501 0.179692 5C 1dxz -0.067695 0.020723 -0.244864 -0.220217 0.029921 -0.289830 5C 1dyz 0.018427 0.118939 -0.087531 -0.077318 -0.006658 -0.067294 5C 1dx2y2 -0.104569 0.167182 -0.119440 -0.111695 -0.002397 -0.081594 5C 1dxy 0.038958 -0.325584 0.067075 0.060817 0.033796 -0.033711 5C 2dz2 -0.014629 -0.053262 0.047884 0.012716 0.031043 0.007381 5C 2dxz -0.066315 0.108680 -0.108009 -0.058185 -0.051463 -0.058005 5C 2dyz -0.005669 0.110333 -0.057517 -0.047077 -0.048968 -0.021533 5C 2dx2y2 0.045646 0.128316 -0.076687 -0.044199 -0.061108 -0.015890 5C 2dxy 0.061165 -0.244389 0.136184 0.086210 0.093473 0.028402 5C 1f0 0.074138 0.189132 0.035034 0.036741 -0.040307 0.109758 5C 1f+1 0.227213 -0.199187 -0.036869 -0.035646 0.019456 -0.135297 5C 1f-1 0.078124 -0.067276 -0.088759 -0.066136 0.010090 -0.127712 5C 1f+2 -0.164622 -0.148230 0.014331 0.023002 0.034341 -0.018745 5C 1f-2 0.044945 -0.034133 0.162672 0.126267 -0.006585 0.172619 5C 1f+3 0.004000 -0.043145 0.248680 0.219571 -0.011236 0.280366 5C 1f-3 0.210123 -0.071829 0.102847 0.104640 -0.012675 0.097845 6C 1s 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31O 1f0 -0.093330 0.138050 -0.103381 -0.083549 -0.011583 0.084403 31O 1f+1 0.140514 0.201780 0.185738 0.141409 0.070853 -0.315649 31O 1f-1 0.268177 0.129173 0.031551 0.027602 0.003414 -0.106015 31O 1f+2 -0.020385 -0.075906 -0.094713 -0.069962 -0.036827 0.146207 31O 1f-2 -0.057966 -0.271361 0.115773 0.119499 0.021723 -0.064231 31O 1f+3 -0.107036 0.001649 -0.139808 -0.126186 -0.036435 0.194191 31O 1f-3 -0.071972 -0.036380 0.178720 0.142129 0.052883 -0.204788 32O 1s -0.000780 0.001318 0.000299 -0.000978 0.000406 0.000602 32O 2s -0.002656 0.004959 0.000974 -0.003717 0.001358 0.001957 32O 3s 0.035708 -0.074283 -0.011953 0.057028 -0.018076 -0.023981 32O 4s -0.084811 0.254076 0.024864 -0.190586 0.038662 0.060570 32O 5s 0.029559 -0.500735 -0.004584 0.346271 -0.003495 -0.078813 32O 1pz 0.027096 -0.002288 0.001928 0.004986 0.002942 0.016916 32O 1px 0.005558 0.025555 0.001369 -0.019079 0.000821 0.008961 32O 1py 0.005121 0.004343 -0.002151 -0.002052 -0.003112 -0.004122 32O 2pz -0.155996 -0.006330 0.003155 -0.018927 -0.008726 -0.091327 32O 2px -0.032630 -0.086716 -0.003823 0.063250 -0.008694 -0.043209 32O 2py -0.028271 0.011430 0.010062 -0.014921 0.018992 0.018422 32O 3pz 0.005217 0.038988 0.049011 -0.043998 0.025994 -0.028719 32O 3px -0.006901 -0.106533 0.025059 0.055449 0.036800 0.002431 32O 3py 0.009004 0.031256 -0.011413 -0.019387 -0.044431 -0.040495 32O 1dz2 -0.075149 0.032169 0.015054 -0.029499 0.010500 0.024166 32O 1dxz 0.011690 0.055252 0.002110 -0.044552 0.022472 -0.000273 32O 1dyz -0.048300 -0.002448 -0.001139 -0.014947 0.033350 -0.040917 32O 1dx2y2 -0.019793 -0.052089 0.013446 0.035103 0.037831 0.014593 32O 1dxy -0.004368 -0.028685 -0.009269 0.027929 -0.053129 -0.057148 32O 2dz2 -0.001026 -0.006607 -0.003657 -0.000054 0.002754 -0.027179 32O 2dxz 0.027526 -0.004679 -0.001760 0.010956 -0.006119 0.031692 32O 2dyz -0.038102 -0.005865 0.006659 0.002325 -0.017512 -0.013815 32O 2dx2y2 0.026914 0.022046 -0.007643 -0.012130 -0.018763 0.003424 32O 2dxy -0.009269 -0.008083 0.003279 0.000710 0.020493 0.011130 32O 1f0 -0.005471 0.013142 0.005647 -0.013689 0.011918 0.003556 32O 1f+1 -0.006146 -0.008309 0.003722 0.008611 -0.010260 0.007104 32O 1f-1 -0.056343 0.010750 0.008560 -0.018727 0.018000 -0.009866 32O 1f+2 0.013797 -0.005209 -0.005548 0.002849 0.007487 -0.018137 32O 1f-2 0.045042 0.020115 0.002336 -0.009104 0.016041 0.049704 32O 1f+3 0.011590 0.002490 -0.002471 0.000691 -0.010497 0.006210 32O 1f-3 -0.021809 -0.016376 -0.001460 0.006480 0.005938 -0.017849 33O 1s -0.000779 -0.004501 -0.002204 0.004054 -0.001749 -0.000971 33O 2s -0.003089 -0.017855 -0.010320 0.016902 -0.007667 -0.003303 33O 3s 0.039434 0.261728 0.176618 -0.260302 0.122555 0.038722 33O 4s -0.065709 -0.664896 -0.515198 0.680893 -0.323705 -0.055294 33O 5s 0.030327 -0.552619 -0.310208 0.543299 -0.211484 -0.025302 33O 1pz 0.038432 0.044284 0.069397 -0.082456 0.053387 0.005117 33O 1px 0.006637 -0.070746 -0.033964 0.048681 -0.012644 -0.001769 33O 1py -0.039314 0.026798 0.004265 0.015849 -0.028705 -0.008215 33O 2pz -0.151682 -0.328271 -0.399498 0.488705 -0.289456 -0.020004 33O 2px -0.036444 0.399406 0.254356 -0.327483 0.115332 -0.001449 33O 2py 0.161561 -0.148416 -0.039973 -0.014412 0.090955 0.024605 33O 3pz -0.033929 0.002841 -0.126306 -0.019408 0.000756 -0.098753 33O 3px -0.010253 0.127967 0.219634 -0.196726 0.086667 0.038567 33O 3py 0.003288 0.088552 0.031480 -0.020163 -0.037499 -0.083425 33O 1dz2 -0.114381 0.014564 -0.037876 0.073820 -0.081871 -0.008179 33O 1dxz 0.025259 0.031300 0.127523 -0.150397 0.124551 0.023114 33O 1dyz 0.080040 -0.090581 0.032085 -0.033041 0.070112 0.011225 33O 1dx2y2 -0.001471 -0.097785 0.046675 -0.046910 0.079582 0.008061 33O 1dxy -0.104871 0.081528 -0.124996 0.152688 -0.187103 -0.023457 33O 2dz2 -0.068787 -0.053432 -0.070992 0.097877 -0.062767 -0.011380 33O 2dxz 0.034602 0.155406 0.120123 -0.159252 0.076275 0.015963 33O 2dyz 0.038577 -0.048501 -0.019946 0.028670 -0.002663 -0.007570 33O 2dx2y2 0.007857 -0.048562 -0.064777 0.065336 -0.032878 -0.003432 33O 2dxy -0.048899 0.056566 0.036793 -0.039641 0.010693 0.003430 33O 1f0 -0.239195 0.038660 0.044840 -0.051716 0.033418 0.022996 33O 1f+1 0.167558 0.058987 0.226888 -0.320889 0.277859 0.058046 33O 1f-1 0.044853 -0.064829 -0.024284 0.014926 0.016377 -0.009062 33O 1f+2 -0.083793 -0.177105 -0.096953 0.147417 -0.053497 -0.022969 33O 1f-2 -0.181831 0.167445 -0.062047 0.084959 -0.161960 -0.010361 33O 1f+3 -0.071953 -0.103771 -0.007751 0.005224 0.045004 0.006043 33O 1f-3 -0.090677 0.126567 -0.105309 0.151346 -0.208034 -0.037883 34O 1s 0.000803 0.005456 -0.002526 -0.003203 -0.000818 0.002223 34O 2s 0.003165 0.022169 -0.011743 -0.013069 -0.002623 0.009610 34O 3s -0.041999 -0.333935 0.200388 0.196219 0.027047 -0.150473 34O 4s 0.082399 0.879650 -0.581691 -0.498121 -0.017774 0.388664 34O 5s -0.005662 0.678879 -0.394106 -0.422679 -0.015580 0.288502 34O 1pz 0.037717 -0.022247 -0.013786 -0.021862 -0.017462 0.036404 34O 1px -0.008125 -0.113727 0.068335 0.059007 -0.001772 -0.042342 34O 1py 0.032637 0.018366 -0.054806 -0.031733 -0.008696 0.046960 34O 2pz -0.157184 0.101174 0.052857 0.068666 0.059824 -0.132797 34O 2px 0.033861 0.697248 -0.461238 -0.374968 0.025375 0.274901 34O 2py -0.136213 -0.170906 0.279377 0.188577 0.037148 -0.232195 34O 3pz -0.023153 -0.138361 0.065542 0.045555 -0.053887 0.017018 34O 3px 0.013590 0.198597 -0.280086 -0.057405 -0.074270 0.127202 34O 3py -0.042632 0.044523 -0.006788 -0.106884 0.058415 0.043746 34O 1dz2 -0.032385 -0.128133 -0.047407 -0.015184 -0.021251 0.070351 34O 1dxz -0.128290 0.082382 0.172565 0.113228 0.056917 -0.221229 34O 1dyz 0.031484 -0.039388 0.015766 0.019033 -0.005113 -0.011234 34O 1dx2y2 -0.044572 0.082918 -0.052366 -0.036393 0.000594 0.019627 34O 1dxy -0.082806 0.018170 0.145921 0.116678 0.044393 -0.174301 34O 2dz2 -0.014524 -0.108607 0.105210 0.077849 0.009217 -0.069928 34O 2dxz -0.065132 0.040124 -0.001331 -0.005934 0.009347 -0.006624 34O 2dyz 0.022708 -0.002325 -0.016168 -0.008221 -0.001840 0.013761 34O 2dx2y2 -0.009937 0.168689 -0.097253 -0.078228 0.003814 0.053630 34O 2dxy -0.064023 -0.139714 0.110130 0.097491 0.020598 -0.091659 34O 1f0 0.146073 -0.082051 -0.126968 -0.102789 -0.060973 0.188509 34O 1f+1 -0.129784 -0.272972 0.038226 0.046162 -0.003809 0.049999 34O 1f-1 0.110321 0.079991 -0.026725 -0.031092 -0.014645 0.009337 34O 1f+2 -0.157628 0.093896 0.173088 0.119565 0.070221 -0.232909 34O 1f-2 0.134410 -0.051032 -0.020238 -0.015330 -0.016516 0.035152 34O 1f+3 0.169052 -0.174915 0.040958 0.059930 -0.015130 -0.007748 34O 1f-3 0.091047 0.092530 -0.270998 -0.230820 -0.083295 0.316204 35O 1s 0.001131 0.004519 0.002536 -0.004532 0.002082 0.001152 35O 2s 0.004741 0.018109 0.011528 -0.018555 0.008710 0.003843 35O 3s -0.077800 -0.270691 -0.195698 0.283013 -0.134946 -0.043712 35O 4s 0.235379 0.716421 0.576673 -0.750788 0.357092 0.066358 35O 5s 0.210420 0.607480 0.375155 -0.556239 0.238090 -0.017381 35O 1pz 0.015520 0.000348 -0.041280 0.041475 -0.039583 -0.005426 35O 1px -0.005194 -0.067512 -0.068333 0.093171 -0.053819 -0.009328 35O 1py -0.044111 -0.062690 -0.018801 0.010468 0.020325 0.012514 35O 2pz -0.042759 0.066765 0.207693 -0.233497 0.187028 0.026711 35O 2px 0.090815 0.449418 0.446148 -0.561986 0.304218 0.024636 35O 2py 0.226148 0.356477 0.162815 -0.158293 -0.029501 -0.047342 35O 3pz -0.023287 -0.077906 -0.021701 0.122516 -0.033746 0.086916 35O 3px 0.088420 0.191799 0.266156 -0.169495 0.097808 0.056517 35O 3py 0.078820 -0.015719 0.070163 -0.052956 0.073808 0.106088 35O 1dz2 -0.051885 -0.005047 -0.066455 0.062199 -0.050273 -0.010505 35O 1dxz -0.076690 -0.048278 0.074940 -0.104372 0.117665 0.024655 35O 1dyz 0.015322 0.002442 0.080660 -0.104701 0.098138 0.012416 35O 1dx2y2 -0.080392 -0.020793 0.140849 -0.174112 0.182922 0.037427 35O 1dxy 0.075638 0.153733 -0.080740 0.085232 -0.156724 -0.027176 35O 2dz2 -0.039097 -0.088174 -0.055339 0.072831 -0.026960 -0.002428 35O 2dxz -0.012256 0.076691 0.079765 -0.109272 0.068162 0.017795 35O 2dyz 0.005430 0.042576 0.020576 -0.038753 0.016523 0.009373 35O 2dx2y2 -0.030630 0.052029 0.085279 -0.098850 0.066772 0.014513 35O 2dxy 0.091453 0.150066 0.110852 -0.132308 0.048519 0.005894 35O 1f0 -0.012952 0.009109 -0.137963 0.193526 -0.190166 -0.040935 35O 1f+1 -0.163234 -0.077799 -0.102945 0.146505 -0.090373 -0.014747 35O 1f-1 -0.117450 -0.095841 0.020430 -0.003369 0.057540 0.011833 35O 1f+2 -0.174394 0.000085 0.067764 -0.099366 0.096922 0.027825 35O 1f-2 0.016157 0.042088 0.117093 -0.167416 0.142561 0.040989 35O 1f+3 0.207552 0.117475 -0.204691 0.270751 -0.321231 -0.076096 35O 1f-3 -0.004092 -0.261347 -0.055936 0.076345 0.058114 -0.008990 666 667 668 669 670 671 6.25517 6.25920 6.33242 6.33663 6.36113 6.36339 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000828 0.001448 0.000205 0.000186 -0.000463 0.001276 0Cu 2s 0.001367 0.001767 0.000377 0.000117 -0.000820 0.003494 0Cu 3s 0.013735 0.022966 0.003465 0.002776 -0.007750 0.023506 0Cu 4s -0.025790 -0.035280 -0.006758 -0.002884 0.015034 -0.060041 0Cu 5s 0.059386 0.034184 0.017985 -0.012732 -0.013046 0.812195 0Cu 6s 0.148568 0.169168 -0.000630 0.038126 -0.016071 -0.077377 0Cu 1pz 0.001450 0.001102 -0.000275 0.000468 -0.000112 0.000413 0Cu 1px -0.003933 -0.002328 0.000047 -0.000702 -0.000039 -0.000273 0Cu 1py 0.002861 0.003686 -0.000195 0.001108 -0.000041 -0.000752 0Cu 2pz -0.006462 -0.004870 0.002106 -0.001772 0.000451 -0.001919 0Cu 2px 0.017616 0.010305 0.000124 0.003000 0.000181 0.001373 0Cu 2py -0.012216 -0.016309 0.000646 -0.003904 0.000057 0.003266 0Cu 3pz 0.016892 0.012020 -0.004996 0.004879 -0.000908 0.004594 0Cu 3px -0.046360 -0.025253 -0.000119 -0.006908 -0.000451 -0.002939 0Cu 3py 0.028840 0.040213 -0.002377 0.009531 0.000277 -0.007275 0Cu 1dz2 -0.005600 -0.010161 0.000448 -0.001169 0.000061 0.002146 0Cu 1dxz -0.010215 -0.013590 -0.004324 -0.005008 0.000112 0.006945 0Cu 1dyz 0.004733 -0.001287 -0.003296 -0.000763 0.000547 0.000578 0Cu 1dx2y2 0.013820 0.018896 -0.003121 0.007798 -0.000232 -0.005641 0Cu 1dxy -0.011920 -0.007044 -0.000141 -0.007165 0.000749 -0.000485 0Cu 2dz2 0.013594 0.026342 -0.002682 0.002099 0.000247 -0.002271 0Cu 2dxz 0.026541 0.035878 0.014356 0.014252 0.000223 -0.012845 0Cu 2dyz -0.011243 0.005386 0.009496 0.001738 -0.001532 -0.000935 0Cu 2dx2y2 -0.037409 -0.051500 0.009873 -0.022158 -0.000129 0.008341 0Cu 2dxy 0.027896 0.015134 -0.000294 0.021395 -0.002759 -0.000581 0Cu 3dz2 -0.018064 -0.049938 0.017845 0.002258 -0.005012 -0.018856 0Cu 3dxz -0.049657 -0.070326 -0.047308 -0.035027 -0.004229 -0.013618 0Cu 3dyz 0.016872 -0.018920 -0.024016 0.001792 0.000081 -0.003356 0Cu 3dx2y2 0.079098 0.106339 -0.029532 0.049677 0.006220 0.029727 0Cu 3dxy -0.020209 0.004502 0.005533 -0.056806 0.009254 0.013372 0Cu 4pz -0.074702 -0.066373 0.049619 -0.023043 0.004433 0.081635 0Cu 4px 0.173490 0.114557 0.010907 0.017279 -0.005462 -0.201739 0Cu 4py -0.192074 -0.236726 0.012014 -0.010499 -0.011137 -0.008471 0Cu 4dz2 -0.139320 -0.188307 0.057723 -0.047599 0.006928 0.250558 0Cu 4dxz -0.095222 -0.141678 -0.036808 -0.038672 -0.005068 0.373126 0Cu 4dyz 0.010699 -0.035105 0.040553 0.006885 0.017682 0.039694 0Cu 4dx2y2 -0.002643 0.052327 -0.013180 -0.002870 0.013286 -0.491939 0Cu 4dxy -0.222915 -0.179508 0.019920 -0.101575 0.020661 -0.128720 0Cu 1f0 0.001384 -0.002169 0.026021 -0.026353 0.001720 0.015983 0Cu 1f+1 -0.006008 0.004317 -0.003758 -0.005850 -0.000099 -0.015083 0Cu 1f-1 -0.010363 0.002935 -0.026568 -0.052932 0.003943 -0.000799 0Cu 1f+2 -0.012856 0.003558 0.048369 0.002578 -0.000681 -0.025000 0Cu 1f-2 -0.007839 0.004069 0.015402 -0.032260 0.002507 -0.008683 0Cu 1f+3 -0.007272 0.001949 -0.030447 0.010110 -0.001029 -0.027016 0Cu 1f-3 -0.004434 0.007473 0.004867 -0.002497 -0.001109 -0.015907 1Cu 1s 0.000762 -0.001467 -0.000206 -0.000188 0.000558 0.001224 1Cu 2s 0.001281 -0.001802 -0.000384 -0.000125 0.001112 0.003401 1Cu 3s 0.012683 -0.023296 -0.003485 -0.002814 0.009556 0.022639 1Cu 4s -0.024117 0.035942 0.006857 0.003018 -0.020063 -0.058339 1Cu 5s 0.057770 -0.037054 -0.021169 0.009782 0.093410 0.806584 1Cu 6s 0.141985 -0.174011 0.001988 -0.037527 0.007273 -0.077480 1Cu 1pz -0.001363 0.001116 -0.000255 0.000532 -0.000155 -0.000359 1Cu 1px 0.003865 -0.002492 0.000057 -0.000683 -0.000032 0.000302 1Cu 1py -0.002715 0.003778 -0.000190 0.001113 0.000040 0.000761 1Cu 2pz 0.006075 -0.004950 0.002025 -0.002036 0.000656 0.001691 1Cu 2px -0.017317 0.011033 0.000080 0.002920 0.000127 -0.001496 1Cu 2py 0.011569 -0.016699 0.000635 -0.003927 -0.000293 -0.003289 1Cu 3pz -0.015971 0.012348 -0.004822 0.005393 -0.001414 -0.004079 1Cu 3px 0.045607 -0.027134 -0.000006 -0.006749 -0.000310 0.003226 1Cu 3py -0.027221 0.041108 -0.002396 0.009563 0.001019 0.007274 1Cu 1dz2 -0.005412 0.010518 -0.000449 0.001244 0.000148 0.002081 1Cu 1dxz -0.009609 0.013769 0.004288 0.004865 0.000656 0.007095 1Cu 1dyz 0.004536 0.001118 0.003345 0.000860 -0.000448 0.000680 1Cu 1dx2y2 0.013180 -0.019537 0.003158 -0.007803 -0.000400 -0.005638 1Cu 1dxy -0.011718 0.007484 -0.000004 0.007186 -0.000761 -0.000357 1Cu 2dz2 0.013084 -0.027209 0.002654 -0.002302 -0.000477 -0.002131 1Cu 2dxz 0.025007 -0.036404 -0.014284 -0.013947 -0.001662 -0.013208 1Cu 2dyz -0.010802 -0.004981 -0.009644 -0.002007 0.001349 -0.001301 1Cu 2dx2y2 -0.035625 0.053194 -0.009961 0.022181 0.001050 0.008327 1Cu 2dxy 0.027488 -0.016161 0.000613 -0.021450 0.002575 -0.001035 1Cu 3dz2 -0.016619 0.050932 -0.017687 -0.001856 0.003233 -0.019200 1Cu 3dxz -0.047199 0.071818 0.047193 0.034928 0.003002 -0.013138 1Cu 3dyz 0.016729 0.017942 0.024230 -0.001283 -0.000346 -0.002667 1Cu 3dx2y2 0.075203 -0.109664 0.029738 -0.049826 -0.003070 0.029866 1Cu 3dxy -0.020548 -0.003868 -0.005885 0.056831 -0.007601 0.014693 1Cu 4pz 0.069964 -0.067731 0.048543 -0.023006 -0.003921 -0.083695 1Cu 4px -0.170091 0.121475 0.009466 0.016525 0.014688 0.200130 1Cu 4py 0.182432 -0.242806 0.011172 -0.011103 -0.010114 0.009639 1Cu 4dz2 -0.135719 0.196376 -0.059085 0.047136 0.018771 0.250835 1Cu 4dxz -0.087614 0.142458 0.034249 0.036340 0.043113 0.374348 1Cu 4dyz 0.002548 0.042005 -0.039241 -0.005187 -0.013035 0.043680 1Cu 4dx2y2 -0.003884 -0.052621 0.015739 0.004514 -0.062806 -0.489069 1Cu 4dxy -0.219230 0.190240 -0.021532 0.102183 -0.033087 -0.125640 1Cu 1f0 -0.001531 -0.002084 0.025956 -0.026635 0.000237 -0.016140 1Cu 1f+1 0.006189 0.004072 -0.003800 -0.006064 0.001474 0.015008 1Cu 1f-1 0.010503 0.002623 -0.026889 -0.052619 0.003944 -0.000024 1Cu 1f+2 0.012761 0.003037 0.048252 0.002039 0.001995 0.025208 1Cu 1f-2 0.007962 0.003784 0.015121 -0.032257 0.003452 0.008477 1Cu 1f+3 0.007358 0.001653 -0.030571 0.010167 0.001813 0.026807 1Cu 1f-3 0.004670 0.007257 0.005046 -0.002581 0.000686 0.016084 2C 1s 0.000864 0.000745 -0.001330 -0.000454 0.000179 0.001854 2C 2s 0.001206 0.001764 -0.005382 -0.004821 0.000683 0.005356 2C 3s 0.013267 -0.022769 0.131218 0.129083 -0.009125 -0.051684 2C 4s -0.100995 0.104830 -0.660131 -0.640908 0.036621 0.200823 2C 5s 0.124069 0.097405 0.577694 0.507709 -0.050524 -0.383562 2C 1pz 0.000195 -0.009222 0.025431 0.037233 -0.003171 -0.025274 2C 1px -0.002114 0.000391 0.001362 0.008653 -0.003170 -0.003220 2C 1py -0.005550 -0.007493 0.031715 0.016863 -0.002222 -0.017695 2C 2pz -0.069006 0.066698 -0.304708 -0.337982 0.022539 0.088686 2C 2px 0.027297 -0.011451 -0.022139 -0.070654 0.003154 -0.009598 2C 2py 0.028037 0.069075 -0.358193 -0.175422 -0.001128 0.079100 2C 3pz 0.029065 0.035213 0.048140 0.078511 -0.008216 -0.048747 2C 3px 0.009275 0.007250 -0.002014 0.016205 -0.000785 -0.004235 2C 3py -0.018099 0.006804 0.095056 0.032740 -0.004518 -0.059864 2C 1dz2 -0.002270 0.001305 -0.004152 0.012652 -0.001190 -0.015086 2C 1dxz 0.003302 -0.002204 -0.003634 0.009498 -0.005386 -0.009794 2C 1dyz -0.004494 -0.004092 0.006715 0.000428 -0.000844 -0.016581 2C 1dx2y2 0.002482 0.004242 -0.005733 -0.005703 0.000506 0.009772 2C 1dxy -0.001233 0.000363 0.000130 -0.003351 -0.001096 -0.000946 2C 2dz2 -0.018084 0.038124 -0.099158 -0.108805 -0.004476 0.057700 2C 2dxz 0.026848 0.018468 -0.079562 -0.065207 0.018350 0.039344 2C 2dyz -0.014401 0.006232 -0.102710 -0.078384 0.011285 0.001855 2C 2dx2y2 -0.003704 -0.017841 0.084422 0.026178 0.010753 -0.023479 2C 2dxy -0.004369 -0.016226 0.008783 -0.022996 -0.005549 -0.007777 2C 1f0 -0.007635 0.006043 0.000761 0.001444 -0.014162 -0.004586 2C 1f+1 0.000422 -0.011736 0.011869 0.010905 0.009874 -0.023529 2C 1f-1 -0.004783 0.003467 -0.029466 -0.031953 0.015420 0.010949 2C 1f+2 0.007829 0.006277 -0.002901 -0.001000 0.008364 0.012156 2C 1f-2 -0.001722 -0.004097 -0.011513 -0.021076 -0.016539 0.007067 2C 1f+3 0.005972 0.006105 -0.010009 0.001843 -0.023256 0.004625 2C 1f-3 -0.009999 -0.012554 0.019426 0.005780 -0.006140 -0.018166 3C 1s 0.000228 -0.000496 -0.000628 0.001245 -0.000080 0.002038 3C 2s 0.000426 -0.001904 -0.005078 0.004998 -0.000300 0.005649 3C 3s 0.022461 0.043035 0.127811 -0.121869 0.009594 -0.052201 3C 4s -0.141803 -0.199837 -0.630296 0.610883 -0.045062 0.198111 3C 5s -0.117325 -0.050578 0.486048 -0.559033 0.021955 -0.361653 3C 1pz 0.001980 0.008170 0.015254 -0.027695 0.002719 -0.018205 3C 1px 0.003171 0.002802 0.013204 -0.015227 -0.001162 -0.012303 3C 1py 0.002480 -0.010382 -0.037792 0.021674 -0.001570 0.023967 3C 2pz -0.072983 -0.069094 -0.159122 0.313327 -0.012338 0.094799 3C 2px -0.090784 -0.041913 -0.126589 0.168894 -0.010717 0.072996 3C 2py 0.059366 0.065855 0.332027 -0.268416 0.026990 -0.072978 3C 3pz -0.010373 0.005370 0.029517 -0.084301 0.004301 -0.061402 3C 3px -0.018986 0.012158 0.025802 -0.034668 -0.001461 -0.034115 3C 3py 0.056319 0.050602 -0.072572 0.046513 -0.000328 0.033953 3C 1dz2 0.002644 0.001818 -0.001799 -0.006354 0.000691 0.000644 3C 1dxz -0.004850 -0.001683 0.006379 -0.004115 -0.000823 -0.008685 3C 1dyz 0.002130 -0.002353 0.001202 0.005894 0.000040 0.014438 3C 1dx2y2 0.006603 -0.008856 -0.014135 -0.006069 -0.001987 0.015733 3C 1dxy 0.007396 0.000778 -0.005605 0.002810 0.003431 0.010965 3C 2dz2 -0.003184 0.002727 0.040350 0.007475 0.005123 -0.001635 3C 2dxz -0.024651 -0.010299 -0.026238 0.071942 -0.015044 0.017629 3C 2dyz 0.018633 0.001154 0.062250 -0.073061 0.016498 0.003216 3C 2dx2y2 0.014675 0.039217 0.119294 -0.123577 0.003900 -0.076136 3C 2dxy 0.039851 0.010772 0.063362 -0.071410 -0.013707 -0.023852 3C 1f0 0.004888 0.010563 0.024780 -0.024983 0.017837 -0.020280 3C 1f+1 0.000234 0.001848 0.007364 -0.020385 -0.015065 -0.017707 3C 1f-1 -0.002325 -0.003887 -0.004463 -0.002667 -0.012955 0.002146 3C 1f+2 -0.004203 0.005240 0.027536 -0.019230 -0.012068 -0.006652 3C 1f-2 0.009032 0.000240 0.001580 0.000121 0.017061 0.008048 3C 1f+3 -0.008447 0.001228 -0.004360 0.004099 0.015551 -0.012412 3C 1f-3 0.001299 -0.014142 -0.012131 0.005914 0.001257 0.020173 4C 1s -0.005625 -0.011512 0.044033 0.052210 -0.006393 -0.047550 4C 2s -0.008523 -0.017468 0.067246 0.079789 -0.009514 -0.071345 4C 3s 0.009358 0.070189 -0.247965 -0.281247 0.020000 0.064827 4C 4s 0.186906 0.151999 -0.961544 -1.249600 0.208128 1.930061 4C 5s -0.013625 -0.070232 -0.130920 -0.029878 -0.006876 -0.154113 4C 1pz 0.025539 0.026590 -0.087987 -0.117277 0.015834 0.107938 4C 1px -0.025692 -0.004500 -0.013223 -0.023355 0.001481 0.026467 4C 1py 0.010316 0.015298 -0.062374 -0.076290 0.009638 0.072658 4C 2pz 0.060866 0.236386 -0.923282 -0.880604 0.125067 0.807882 4C 2px -0.055824 -0.032717 -0.213768 -0.198694 -0.080368 0.158977 4C 2py -0.052608 0.081316 -0.541170 -0.697468 0.053842 0.577702 4C 3pz 0.114914 0.125083 0.252045 0.278186 -0.034518 -0.276825 4C 3px -0.057399 0.068177 0.027412 0.043065 0.017908 -0.010520 4C 3py 0.093194 0.081737 0.106221 0.214639 -0.017716 -0.167019 4C 1dz2 0.009949 -0.009941 0.084268 0.154666 -0.024405 -0.123377 4C 1dxz -0.038660 -0.051005 0.177110 0.227660 -0.022123 -0.209991 4C 1dyz 0.003767 0.008681 -0.018050 -0.049086 0.019043 0.046861 4C 1dx2y2 0.054088 0.068627 -0.301214 -0.332502 0.057966 0.323847 4C 1dxy -0.015575 0.034328 -0.142811 -0.166542 -0.010034 0.172036 4C 2dz2 -0.036870 0.011675 0.223134 0.135647 0.013711 -0.064532 4C 2dxz 0.052288 -0.048819 0.196486 0.147701 -0.049061 -0.186579 4C 2dyz 0.056133 -0.005590 0.073264 0.109702 -0.002401 0.055128 4C 2dx2y2 0.017291 0.065019 -0.222849 -0.300345 0.028341 0.275240 4C 2dxy 0.036551 -0.028331 -0.089109 -0.118132 0.000476 0.135694 4C 1f0 -0.029368 -0.032999 0.088468 0.070472 -0.062775 -0.093237 4C 1f+1 -0.028207 -0.054782 0.191648 0.162270 0.026457 -0.212421 4C 1f-1 0.004139 -0.008256 0.027550 0.042076 0.027613 -0.055942 4C 1f+2 0.034732 0.053592 -0.136477 -0.150598 0.052899 0.174133 4C 1f-2 0.000496 0.020472 -0.026849 0.033679 -0.039180 -0.007146 4C 1f+3 -0.034264 -0.002523 0.015739 -0.055672 -0.046763 0.038413 4C 1f-3 0.000302 -0.015576 0.098176 0.202124 -0.040346 -0.178066 5C 1s -0.007709 0.013927 0.052873 -0.041105 0.001483 -0.048484 5C 2s -0.011266 0.020950 0.080577 -0.062936 0.002118 -0.072868 5C 3s -0.002818 -0.080384 -0.280250 0.240925 -0.020594 0.073431 5C 4s 0.343297 -0.216184 -1.257524 0.868755 0.029778 1.934229 5C 5s -0.201449 0.047295 -0.022062 0.111195 -0.011471 -0.154557 5C 1pz 0.001954 -0.011305 -0.068108 0.055262 -0.001503 0.067888 5C 1px 0.038715 -0.026629 -0.045381 0.028865 -0.002210 0.040337 5C 1py -0.022278 0.025578 0.116684 -0.082465 0.002132 -0.110334 5C 2pz 0.037872 -0.101573 -0.629370 0.448926 -0.001873 0.509799 5C 2px 0.045081 -0.348465 -0.331345 0.206670 -0.040441 0.287586 5C 2py 0.042264 0.166798 0.908764 -0.882154 0.026207 -0.838721 5C 3pz -0.188517 -0.088968 0.177504 -0.096612 -0.015374 -0.124294 5C 3px -0.008428 -0.121669 0.121133 -0.118840 0.035077 -0.100260 5C 3py 0.223826 0.124537 -0.248943 0.250538 0.006690 0.242838 5C 1dz2 -0.022645 0.055510 0.183362 -0.175054 0.021872 -0.201725 5C 1dxz -0.025918 0.034026 0.215162 -0.191404 -0.020367 -0.211995 5C 1dyz -0.018785 0.031129 0.138170 -0.084516 0.001295 -0.132512 5C 1dx2y2 0.072122 -0.091543 -0.331882 0.226686 -0.009439 0.299705 5C 1dxy -0.017969 -0.008409 -0.109020 0.084398 -0.020446 0.105372 5C 2dz2 -0.005034 0.029863 0.157955 -0.040329 -0.008579 -0.175026 5C 2dxz -0.061307 0.017781 0.216590 -0.154081 0.004931 -0.161278 5C 2dyz -0.071621 -0.018448 -0.023051 -0.007734 -0.011431 -0.132517 5C 2dx2y2 -0.064110 -0.108111 -0.244853 0.282661 -0.015233 0.239014 5C 2dxy 0.034097 0.057014 -0.146315 0.161876 0.006033 0.074856 5C 1f0 -0.007218 0.017387 0.083723 -0.030745 0.047015 -0.071837 5C 1f+1 -0.052517 0.069741 0.161367 -0.048126 -0.044511 -0.125760 5C 1f-1 -0.011844 0.006101 -0.002320 0.012602 -0.031175 0.013034 5C 1f+2 0.025378 -0.011613 -0.050063 -0.024065 -0.017498 0.026498 5C 1f-2 0.032410 -0.028157 -0.145481 0.115032 0.029179 0.158275 5C 1f+3 -0.014658 0.066460 0.156348 -0.116156 0.066819 -0.190355 5C 1f-3 0.022636 -0.030322 -0.152054 0.182954 0.017817 0.199410 6C 1s -0.007975 -0.013475 -0.052986 0.041289 -0.006736 -0.048100 6C 2s -0.011651 -0.020282 -0.080743 0.063204 -0.010027 -0.072300 6C 3s -0.002061 0.079191 0.280157 -0.240947 0.028778 0.070789 6C 4s 0.350595 0.202829 1.263832 -0.876640 0.180372 1.929455 6C 5s -0.198793 -0.035004 0.023914 -0.111033 -0.005591 -0.153376 6C 1pz -0.002111 -0.011136 -0.068253 0.055577 -0.008991 -0.067462 6C 1px -0.039109 -0.024520 -0.045438 0.028706 -0.006569 -0.039881 6C 1py 0.022620 0.024471 0.116919 -0.082783 0.014271 0.109701 6C 2pz -0.043911 -0.101237 -0.630523 0.451513 -0.056279 -0.507679 6C 2px -0.048253 -0.343004 -0.335327 0.208337 -0.070583 -0.282032 6C 2py -0.037296 0.166526 0.910098 -0.887170 0.115832 0.829923 6C 3pz 0.183594 -0.102085 0.178677 -0.098291 -0.005164 0.127377 6C 3px 0.007475 -0.124451 0.120382 -0.119163 0.043451 0.097869 6C 3py -0.219113 0.143363 -0.249764 0.253688 -0.014718 -0.245802 6C 1dz2 -0.023557 -0.053732 -0.184467 0.176373 -0.043660 -0.198941 6C 1dxz -0.026285 -0.032540 -0.214243 0.191437 -0.002589 -0.211699 6C 1dyz -0.019795 -0.030274 -0.138708 0.085197 -0.015307 -0.132015 6C 1dx2y2 0.073862 0.087696 0.332630 -0.227669 0.041623 0.297563 6C 1dxy -0.017167 0.009446 0.110567 -0.085582 0.031987 0.103993 6C 2dz2 -0.004870 -0.029399 -0.159577 0.041436 -0.010479 -0.176035 6C 2dxz -0.062805 -0.015517 -0.215865 0.154492 -0.022754 -0.158742 6C 2dyz -0.072189 0.020745 0.023398 0.008218 -0.003561 -0.133110 6C 2dx2y2 -0.061333 0.110204 0.246158 -0.283809 0.041559 0.235412 6C 2dxy 0.033526 -0.058697 0.146280 -0.163963 0.002623 0.075594 6C 1f0 0.008508 0.017305 0.084500 -0.031065 0.054205 0.067307 6C 1f+1 0.054596 0.067612 0.161433 -0.048474 -0.030989 0.129971 6C 1f-1 0.012487 0.006034 -0.002460 0.012845 -0.032479 -0.009826 6C 1f+2 -0.026504 -0.010966 -0.050449 -0.024283 -0.020303 -0.025271 6C 1f-2 -0.033394 -0.026853 -0.145702 0.115429 0.012033 -0.160141 6C 1f+3 0.015994 0.065101 0.157557 -0.117660 0.086873 0.183390 6C 1f-3 -0.022679 -0.028669 -0.152029 0.183758 -0.003366 -0.199324 7C 1s -0.004925 0.011664 -0.043773 -0.052046 0.001358 -0.048316 7C 2s -0.007460 0.017713 -0.066864 -0.079545 0.001946 -0.072500 7C 3s 0.004955 -0.071087 0.248151 0.280902 -0.012941 0.068599 7C 4s 0.178664 -0.154797 0.948753 1.243510 -0.003528 1.950118 7C 5s -0.011910 0.064082 0.131927 0.029712 -0.011610 -0.151385 7C 1pz -0.023874 0.027358 -0.087541 -0.116844 0.004292 -0.109800 7C 1px 0.025366 -0.004697 -0.013000 -0.023212 -0.001319 -0.026712 7C 1py -0.009400 0.015752 -0.061965 -0.075927 0.001949 -0.073792 7C 2pz -0.046381 0.235271 -0.919206 -0.880891 0.039630 -0.823208 7C 2px 0.050483 -0.033331 -0.208590 -0.194708 -0.096321 -0.153235 7C 2py 0.059099 0.078437 -0.535700 -0.694998 -0.007698 -0.584557 7C 3pz -0.110499 0.137366 0.252416 0.277939 -0.012051 0.282939 7C 3px 0.056749 0.068545 0.027047 0.043716 0.017668 0.012070 7C 3py -0.090209 0.090798 0.105784 0.214800 -0.004459 0.171884 7C 1dz2 0.010893 0.010010 -0.083255 -0.153507 0.011385 -0.125826 7C 1dxz -0.035263 0.051684 -0.176156 -0.227642 0.000086 -0.213071 7C 1dyz 0.003143 -0.008450 0.017230 0.048281 -0.014192 0.047968 7C 1dx2y2 0.050039 -0.070195 0.298849 0.330469 -0.023811 0.329648 7C 1dxy -0.017355 -0.034144 0.143104 0.167403 0.027661 0.173022 7C 2dz2 -0.037044 -0.011185 -0.221047 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0.034456 0.120742 0.140142 0.003297 0.071397 33O 3py -0.066674 -0.094591 -0.001927 -0.029204 -0.085998 0.040857 33O 1dz2 0.003674 0.005266 -0.130581 -0.023119 0.225542 -0.075163 33O 1dxz 0.012943 -0.065885 0.067959 0.198510 0.170771 0.152468 33O 1dyz 0.010851 0.042279 -0.047543 -0.099228 -0.083745 -0.042542 33O 1dx2y2 -0.023150 -0.026490 -0.120966 0.030050 0.253497 -0.031450 33O 1dxy -0.003885 0.012045 0.067735 0.005272 -0.071988 0.060206 33O 2dz2 -0.002750 0.002668 0.062016 -0.039924 -0.107019 0.011966 33O 2dxz 0.039315 -0.036507 0.210559 0.179667 -0.122627 0.216239 33O 2dyz -0.009776 -0.004125 -0.003001 0.052640 0.033230 0.009130 33O 2dx2y2 -0.011726 0.056501 -0.074859 -0.186193 -0.147785 -0.166155 33O 2dxy 0.005674 -0.025428 0.013214 0.026609 0.065263 0.003037 33O 1f0 0.029965 -0.046726 0.120737 0.023715 -0.014884 0.076831 33O 1f+1 0.041124 -0.031770 0.164345 0.231915 -0.052951 0.175305 33O 1f-1 -0.009418 -0.008333 -0.003409 0.020323 -0.006302 0.017895 33O 1f+2 -0.040197 0.056416 -0.178972 -0.224982 0.004896 -0.212180 33O 1f-2 0.013838 -0.027601 0.093675 0.055174 0.033724 0.061959 33O 1f+3 -0.007774 0.021274 -0.027459 -0.084755 -0.026873 -0.075466 33O 1f-3 -0.008053 -0.032673 0.072703 0.076672 0.042179 0.056087 34O 1s -0.001178 -0.000998 -0.004168 0.003247 -0.000577 -0.003914 34O 2s -0.004906 -0.005196 -0.019168 0.014803 -0.002701 -0.018276 34O 3s 0.077707 0.105055 0.346881 -0.265098 0.049725 0.343525 34O 4s -0.191149 -0.320051 -1.019866 0.783187 -0.147858 -1.028872 34O 5s 0.091520 -0.339380 -0.188498 0.112246 -0.068007 -0.458002 34O 1pz 0.004158 -0.009179 0.000212 -0.005796 0.015684 -0.005862 34O 1px 0.022100 0.029787 0.086122 -0.065475 0.015100 0.091937 34O 1py -0.004539 -0.008894 -0.026224 0.017910 0.008280 -0.019976 34O 2pz -0.007475 0.038654 0.031088 0.004689 -0.027081 0.049906 34O 2px -0.122681 -0.276653 -0.710385 0.536179 -0.111787 -0.773099 34O 2py 0.019777 0.071790 0.159232 -0.107788 0.001516 0.143660 34O 3pz -0.027311 0.033849 0.020520 -0.001507 0.091295 0.021251 34O 3px -0.049268 -0.029327 -0.146367 0.115576 0.012797 -0.072668 34O 3py 0.128779 -0.124425 0.034034 -0.005783 0.030484 -0.031251 34O 1dz2 0.008429 0.072760 -0.011069 -0.130253 0.348417 0.053302 34O 1dxz 0.008170 -0.014453 -0.028750 0.037466 0.014043 -0.038953 34O 1dyz 0.000216 0.016403 0.076084 -0.004990 -0.134544 0.009082 34O 1dx2y2 -0.032575 -0.012348 -0.152925 0.051513 0.174711 -0.112817 34O 1dxy 0.002998 0.032312 0.166174 -0.083042 -0.039878 0.127038 34O 2dz2 0.034043 0.020965 0.181282 -0.047158 -0.184023 0.140088 34O 2dxz 0.005827 0.024103 0.055655 -0.013307 0.019274 0.053043 34O 2dyz -0.006479 -0.012969 -0.068904 0.008621 0.072350 -0.021791 34O 2dx2y2 -0.038038 -0.083277 -0.187230 0.194308 -0.131973 -0.222459 34O 2dxy 0.020520 0.033920 0.028551 -0.022248 0.060733 0.032377 34O 1f0 -0.005119 -0.017667 -0.012188 -0.035385 -0.026118 -0.014403 34O 1f+1 0.062824 0.058001 0.211123 -0.105810 -0.021365 0.164875 34O 1f-1 -0.020053 -0.017719 -0.059452 0.023357 -0.003227 -0.042040 34O 1f+2 -0.001631 0.016303 -0.023319 0.059498 0.029429 -0.020980 34O 1f-2 -0.003099 -0.034927 -0.067215 0.003162 -0.007922 -0.035262 34O 1f+3 0.035535 0.058003 0.162485 -0.189220 0.030420 0.189291 34O 1f-3 -0.037689 -0.061247 -0.207664 0.154444 -0.073177 -0.166005 35O 1s 0.000291 -0.000026 -0.003747 -0.004610 -0.000161 -0.004118 35O 2s 0.000653 0.000886 -0.016870 -0.020668 -0.000555 -0.019128 35O 3s 0.003861 -0.033851 0.301044 0.365575 0.008321 0.356037 35O 4s -0.056017 0.110428 -0.896521 -1.075068 -0.032086 -1.056055 35O 5s -0.009788 0.012795 -0.211367 -0.222004 -0.059819 -0.479630 35O 1pz -0.000802 -0.003687 0.012500 0.014846 -0.009841 0.010335 35O 1px -0.000291 -0.012716 0.063763 0.078128 -0.002830 0.087436 35O 1py 0.006097 -0.008731 0.034190 0.040996 0.016847 0.039759 35O 2pz 0.003827 0.016579 -0.069486 -0.082793 0.013490 -0.066608 35O 2px -0.046442 0.112965 -0.553924 -0.667745 -0.013037 -0.727782 35O 2py -0.046295 0.066882 -0.271585 -0.307916 -0.042448 -0.323192 35O 3pz 0.129736 -0.096325 0.012698 -0.046346 -0.028926 -0.015084 35O 3px 0.111561 -0.081460 -0.151265 -0.194749 -0.044229 -0.138349 35O 3py 0.028022 0.027200 -0.084871 -0.043364 0.081031 -0.040634 35O 1dz2 -0.019486 0.017241 -0.061484 0.126414 -0.321699 0.075276 35O 1dxz -0.026747 0.003139 -0.082087 -0.090619 -0.066363 -0.083192 35O 1dyz 0.030352 0.008801 0.000656 -0.125890 0.198754 -0.049401 35O 1dx2y2 0.013896 0.016499 -0.073434 -0.045361 -0.127189 -0.053873 35O 1dxy -0.043758 0.052713 -0.179080 -0.092499 -0.131713 -0.118130 35O 2dz2 0.023324 -0.045843 0.191806 0.096979 0.189882 0.138771 35O 2dxz 0.029044 -0.009197 0.005680 -0.025205 0.021144 -0.007188 35O 2dyz -0.009002 -0.012247 -0.016568 0.054674 -0.123420 0.014909 35O 2dx2y2 0.002501 0.017434 -0.099699 -0.183735 0.051688 -0.176561 35O 2dxy -0.003484 0.019668 -0.101214 -0.165920 0.095296 -0.161512 35O 1f0 -0.019365 0.002694 0.078216 0.103843 0.026836 0.074778 35O 1f+1 0.019473 -0.048845 0.170818 0.132529 0.030694 0.153455 35O 1f-1 0.024240 -0.031565 0.106293 0.084649 -0.005200 0.098115 35O 1f+2 0.026754 -0.008676 -0.060664 -0.143362 0.002289 -0.088757 35O 1f-2 0.016371 -0.006209 -0.064143 -0.061246 -0.027628 -0.051608 35O 1f+3 -0.053983 0.019422 -0.020204 0.053553 0.041876 0.048424 35O 1f-3 0.003604 -0.039663 0.174679 0.250338 -0.046421 0.223450 672 673 674 675 676 677 6.38913 6.41357 6.41724 6.43014 6.43639 6.43674 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000260 -0.000259 -0.000197 0.000358 0.000834 0.000211 0Cu 2s -0.000469 -0.000564 -0.000349 0.000562 0.001430 0.000392 0Cu 3s -0.004380 -0.004525 -0.003304 0.005883 0.013905 0.003568 0Cu 4s 0.008435 0.009890 0.006754 -0.009777 -0.025693 -0.007737 0Cu 5s -0.026025 -0.075674 -0.079140 0.026656 0.030197 0.155205 0Cu 6s -0.005388 0.010364 0.047443 0.068179 0.060045 -0.043966 0Cu 1pz 0.000502 0.010162 -0.004613 -0.002803 0.002287 0.007890 0Cu 1px 0.000179 0.004113 0.001386 -0.002031 -0.000206 0.004394 0Cu 1py 0.000724 -0.003516 -0.012363 0.002567 0.003278 -0.005594 0Cu 2pz -0.002229 -0.044689 0.020159 0.011706 -0.009438 -0.034244 0Cu 2px -0.000831 -0.018127 -0.006161 0.008716 0.001094 -0.019315 0Cu 2py -0.003253 0.015388 0.054348 -0.010666 -0.013788 0.024362 0Cu 3pz 0.003746 0.104808 -0.046329 -0.023847 0.018432 0.080922 0Cu 3px 0.001877 0.042745 0.015045 -0.020137 -0.004631 0.048425 0Cu 3py 0.008224 -0.035323 -0.128222 0.021850 0.028670 -0.057913 0Cu 1dz2 0.005184 -0.019104 0.006492 -0.031036 -0.002988 0.008342 0Cu 1dxz 0.007634 0.024942 -0.007800 0.001000 -0.024473 -0.011240 0Cu 1dyz 0.026387 -0.001565 0.010776 0.010074 0.016059 0.009161 0Cu 1dx2y2 0.005407 0.011360 0.007868 -0.000736 -0.010089 -0.007748 0Cu 1dxy 0.013812 -0.009494 -0.025109 -0.014191 -0.010123 0.008664 0Cu 2dz2 -0.017685 0.047812 -0.016013 0.084860 0.011642 -0.021724 0Cu 2dxz -0.018236 -0.061213 0.018959 0.000509 0.065054 0.027271 0Cu 2dyz -0.076607 0.007561 -0.027917 -0.027202 -0.042088 -0.025450 0Cu 2dx2y2 -0.014617 -0.026714 -0.018773 0.003246 0.027641 0.018525 0Cu 2dxy -0.038448 0.024766 0.060663 0.036394 0.025932 -0.021166 0Cu 3dz2 0.042407 -0.060692 0.017437 -0.155941 -0.045700 0.029746 0Cu 3dxz 0.021092 0.073411 -0.020199 -0.021945 -0.104537 -0.028740 0Cu 3dyz 0.140371 -0.024279 0.038288 0.041490 0.057723 0.046045 0Cu 3dx2y2 0.022206 0.025993 0.019468 -0.009484 -0.049647 -0.019112 0Cu 3dxy 0.064604 -0.034753 -0.069300 -0.051050 -0.038976 0.022230 0Cu 4pz 0.085048 0.000522 0.011494 0.102390 -0.119676 -0.288176 0Cu 4px 0.020706 0.009809 -0.001179 0.088401 0.019823 -0.227289 0Cu 4py 0.000643 -0.003707 0.063022 -0.120266 -0.106064 0.202042 0Cu 4dz2 0.099694 -0.117804 0.027688 -0.043926 0.130016 0.089105 0Cu 4dxz 0.020825 0.068260 -0.033953 0.063463 -0.163195 -0.056307 0Cu 4dyz 0.362195 -0.130252 0.079505 0.111670 0.093422 -0.057690 0Cu 4dx2y2 0.061285 0.055417 0.080277 0.198291 0.074405 -0.217777 0Cu 4dxy 0.153686 -0.050782 0.003939 -0.051278 -0.057050 0.027600 0Cu 1f0 -0.011464 -0.038671 -0.021199 -0.025171 0.008652 -0.003237 0Cu 1f+1 0.001509 -0.025275 0.002878 -0.010461 0.022011 0.004742 0Cu 1f-1 0.003852 0.022953 -0.045099 0.001113 -0.013378 -0.003732 0Cu 1f+2 -0.009167 -0.025751 -0.012324 -0.007517 -0.003279 -0.001395 0Cu 1f-2 0.017951 -0.002423 -0.017637 -0.004531 -0.008508 -0.000464 0Cu 1f+3 0.004608 0.014975 -0.007687 -0.011465 -0.014622 -0.000661 0Cu 1f-3 -0.012252 0.001414 0.023403 0.000845 0.004827 0.006086 1Cu 1s -0.000281 -0.000264 -0.000210 -0.000322 -0.000871 -0.000150 1Cu 2s -0.000509 -0.000567 -0.000371 -0.000495 -0.001520 -0.000221 1Cu 3s -0.004736 -0.004589 -0.003519 -0.005278 -0.014563 -0.002437 1Cu 4s 0.009171 0.009977 0.007139 0.008563 0.027616 0.003345 1Cu 5s -0.029150 -0.074679 -0.079970 -0.019287 -0.107353 0.127007 1Cu 6s -0.006653 0.011291 0.047107 -0.070428 -0.030769 -0.067089 1Cu 1pz -0.000521 -0.010200 0.004567 -0.002865 0.005004 -0.006207 1Cu 1px -0.000255 -0.004099 -0.001413 -0.002033 0.001646 -0.004106 1Cu 1py -0.000698 0.003491 0.012416 0.002385 0.000438 0.006411 1Cu 2pz 0.002306 0.044851 -0.019970 0.011974 -0.021259 0.027146 1Cu 2px 0.001165 0.018068 0.006277 0.008727 -0.007077 0.018130 1Cu 2py 0.003140 -0.015308 -0.054570 -0.009868 -0.001469 -0.027719 1Cu 3pz -0.003899 -0.105165 0.045981 -0.024415 0.046616 -0.065762 1Cu 3px -0.002744 -0.042631 -0.015300 -0.020156 0.016206 -0.046228 1Cu 3py -0.007950 0.035401 0.128689 0.019918 -0.000264 0.064222 1Cu 1dz2 0.004970 -0.019136 0.006788 0.030710 -0.000919 0.009428 1Cu 1dxz 0.007362 0.024804 -0.008081 -0.000581 0.026611 0.000868 1Cu 1dyz 0.026414 -0.001286 0.010922 -0.010727 -0.017707 0.000848 1Cu 1dx2y2 0.005285 0.011340 0.007665 0.000620 0.012772 -0.002494 1Cu 1dxy 0.014031 -0.009573 -0.024908 0.013897 0.005189 0.011599 1Cu 2dz2 -0.017107 0.047949 -0.016821 -0.084029 -0.000985 -0.026336 1Cu 2dxz -0.017525 -0.060836 0.019651 -0.001531 -0.069609 -0.004728 1Cu 2dyz -0.076659 0.006788 -0.028326 0.028978 0.046927 -0.003502 1Cu 2dx2y2 -0.014271 -0.026642 -0.018242 -0.002979 -0.033715 0.004437 1Cu 2dxy -0.038996 0.024969 0.060150 -0.035588 -0.013923 -0.028791 1Cu 3dz2 0.041340 -0.061271 0.018970 0.154556 0.027074 0.049956 1Cu 3dxz 0.019949 0.072851 -0.021138 0.023015 0.105456 0.021761 1Cu 3dyz 0.140264 -0.022977 0.039029 -0.045142 -0.069540 0.014490 1Cu 3dx2y2 0.021627 0.025808 0.018520 0.009292 0.053851 0.004355 1Cu 3dxy 0.065410 -0.035067 -0.068673 0.049412 0.025883 0.034693 1Cu 4pz -0.084375 0.001315 -0.010362 0.099387 -0.216705 0.210232 1Cu 4px -0.017004 -0.010002 0.002307 0.088992 -0.084026 0.214169 1Cu 4py -0.001980 0.003546 -0.064985 -0.115331 0.000739 -0.225563 1Cu 4dz2 0.100011 -0.115684 0.030137 0.045549 -0.149971 0.024868 1Cu 4dxz 0.019054 0.067888 -0.035888 -0.060591 0.160624 0.018847 1Cu 4dyz 0.358957 -0.127012 0.081753 -0.109817 -0.047036 -0.096940 1Cu 4dx2y2 0.064199 0.058006 0.078063 -0.202815 0.039725 -0.229609 1Cu 4dxy 0.156425 -0.047619 0.005454 0.049051 0.043602 0.045447 1Cu 1f0 0.011545 0.038716 0.021397 -0.025164 0.007048 0.006628 1Cu 1f+1 -0.001950 0.025281 -0.002949 -0.010038 0.022248 0.005583 1Cu 1f-1 -0.003898 -0.022915 0.044793 0.000620 -0.013693 -0.002153 1Cu 1f+2 0.008427 0.026050 0.012523 -0.007399 -0.003237 0.000309 1Cu 1f-2 -0.018107 0.002418 0.017603 -0.004601 -0.007657 -0.003353 1Cu 1f+3 -0.004762 -0.014716 0.007384 -0.011417 -0.013654 -0.005564 1Cu 1f-3 0.012143 -0.001649 -0.023298 0.001101 0.007157 -0.003850 2C 1s -0.001866 0.000297 -0.000425 0.000586 0.000746 0.000138 2C 2s -0.005250 0.000798 -0.000880 0.000677 0.000386 0.000393 2C 3s -0.009392 0.004358 -0.004909 -0.011271 0.059391 -0.018570 2C 4s 0.097996 -0.032523 0.046637 0.062280 -0.334038 0.092316 2C 5s 0.266606 0.012589 0.029414 -0.067825 0.317811 0.016908 2C 1pz 0.016760 -0.001438 -0.000352 0.003320 0.004665 -0.001925 2C 1px 0.002003 -0.000897 0.005302 0.004449 -0.000436 -0.001075 2C 1py 0.015204 -0.001823 0.003516 -0.011782 0.004614 -0.004150 2C 2pz 0.095159 -0.040095 0.038974 0.057380 -0.182887 0.035967 2C 2px 0.028315 0.002945 0.002889 -0.056158 -0.059232 0.027695 2C 2py -0.007121 -0.000886 0.012365 0.124248 -0.130602 0.065690 2C 3pz 0.049533 0.024404 -0.013976 -0.011047 0.052083 0.018931 2C 3px -0.005145 -0.055447 0.029126 0.021163 0.039853 0.017240 2C 3py 0.020654 -0.003388 0.006155 -0.007953 0.021856 -0.001509 2C 1dz2 0.019909 -0.006587 0.007007 0.015622 -0.011176 0.000030 2C 1dxz 0.011909 0.004917 -0.003312 0.007635 -0.005943 0.004574 2C 1dyz 0.026036 -0.004035 0.004537 -0.002239 -0.008214 -0.000252 2C 1dx2y2 -0.015029 0.003827 -0.003166 0.004405 0.004474 -0.000616 2C 1dxy 0.000950 0.002253 -0.003263 -0.005190 -0.002896 0.003535 2C 2dz2 -0.015592 0.014749 0.020989 -0.001245 -0.044867 0.009392 2C 2dxz -0.054000 -0.013225 -0.028345 0.018768 0.010582 0.018190 2C 2dyz 0.053718 -0.021874 0.009282 0.034403 -0.090275 0.018204 2C 2dx2y2 0.025907 -0.011901 -0.000445 -0.057601 0.013339 -0.008947 2C 2dxy 0.025452 -0.009776 -0.007026 0.013897 0.013894 -0.000179 2C 1f0 0.010142 0.012398 0.023370 -0.009298 -0.019716 -0.000340 2C 1f+1 0.019271 -0.012929 -0.017508 0.013042 0.000963 -0.002644 2C 1f-1 -0.001110 -0.016233 -0.006483 0.011381 -0.008735 -0.002667 2C 1f+2 -0.021946 -0.006723 -0.011591 0.005200 0.021426 -0.000205 2C 1f-2 -0.000960 0.022876 0.003105 -0.020678 -0.012576 0.011597 2C 1f+3 -0.005216 0.023680 0.016113 -0.006166 -0.013003 0.012165 2C 1f-3 0.022357 0.000336 0.011954 -0.014177 -0.012295 -0.002151 3C 1s 0.001772 -0.000698 0.000234 -0.000886 0.001029 0.000489 3C 2s 0.005060 -0.001607 0.000631 -0.000379 0.001187 0.000973 3C 3s 0.009113 -0.003769 0.003700 -0.052065 0.004212 0.006159 3C 4s -0.098201 0.050875 -0.023730 0.290993 -0.015705 -0.048705 3C 5s -0.281248 0.033654 0.016086 -0.353038 -0.006024 -0.085225 3C 1pz -0.012983 0.004209 -0.001236 0.001196 -0.014181 -0.000872 3C 1px -0.008461 -0.002399 -0.002322 -0.000919 -0.001387 -0.007967 3C 1py 0.015215 -0.004931 0.001828 0.007098 -0.005279 -0.000415 3C 2pz 0.009280 0.031494 -0.016794 0.021703 0.127488 -0.035605 3C 2px -0.006880 0.007180 0.023780 0.070548 0.037553 0.097224 3C 2py 0.102136 -0.042471 0.007565 -0.166428 0.008641 0.053112 3C 3pz -0.023666 0.003274 0.017589 -0.004722 -0.008968 -0.000633 3C 3px -0.012975 -0.030159 -0.056398 -0.041878 -0.018376 -0.031960 3C 3py 0.045747 -0.005654 -0.006186 0.071821 -0.007497 0.008448 3C 1dz2 0.000160 -0.002222 -0.000815 0.000574 -0.010772 -0.004552 3C 1dxz -0.013267 0.005316 0.001415 0.006843 -0.002413 0.001678 3C 1dyz 0.020371 -0.003506 0.004560 -0.007860 0.007853 0.010483 3C 1dx2y2 0.020688 -0.006298 0.007751 -0.000776 -0.013548 0.008628 3C 1dxy 0.017665 -0.008143 -0.006869 -0.005287 0.003457 -0.009721 3C 2dz2 0.018927 -0.008904 0.002641 -0.001838 0.055706 -0.001313 3C 2dxz 0.005808 0.005179 0.002692 -0.017034 0.018849 0.016178 3C 2dyz 0.060640 -0.010484 -0.004509 -0.073939 -0.025694 0.031679 3C 2dx2y2 -0.054491 0.010135 -0.006067 -0.021924 -0.041509 0.018753 3C 2dxy 0.007101 -0.024813 0.020082 -0.022883 0.013184 -0.041775 3C 1f0 -0.008595 0.017741 -0.018078 -0.015353 -0.015661 -0.003842 3C 1f+1 -0.022634 -0.012679 0.012496 0.024980 -0.008016 -0.006281 3C 1f-1 0.000694 -0.007505 0.017698 0.007361 -0.000214 0.009077 3C 1f+2 -0.003282 -0.005454 0.018784 -0.007289 0.011713 0.018740 3C 1f-2 0.018618 0.002520 -0.021261 -0.023260 0.000571 -0.008380 3C 1f+3 -0.013799 0.023549 -0.018589 -0.000929 -0.025802 0.013949 3C 1f-3 0.017239 0.004312 0.005110 -0.010939 -0.012470 0.021394 4C 1s 0.052354 -0.008027 0.006537 0.000010 0.002657 0.000821 4C 2s 0.078542 -0.012383 0.009648 -0.000588 0.005530 0.001379 4C 3s 0.018664 -0.010309 0.015803 0.038507 -0.111245 0.016368 4C 4s -2.728743 0.484612 -0.396944 -0.169404 0.236592 -0.166707 4C 5s -0.197899 0.142298 -0.056204 -0.010315 -0.094514 -0.011822 4C 1pz -0.134443 0.015799 -0.010981 -0.004465 0.001577 -0.007317 4C 1px -0.014768 0.025802 -0.023432 -0.002070 -0.008024 -0.008796 4C 1py -0.084945 0.018916 -0.016308 0.001424 -0.004184 -0.005651 4C 2pz -0.743221 0.182860 -0.227891 0.160720 -0.170243 0.040537 4C 2px -0.264227 -0.222054 0.416494 -0.067941 -0.133602 0.068217 4C 2py -0.569224 0.028888 0.036694 -0.115803 -0.096525 0.031840 4C 3pz 0.081110 0.032103 0.032438 -0.025695 0.244073 0.046551 4C 3px 0.083972 0.173489 -0.161723 -0.027170 0.001367 -0.017417 4C 3py 0.095463 0.084501 -0.049864 -0.031607 0.150716 0.042308 4C 1dz2 0.144372 -0.000812 0.008994 0.011209 -0.007088 0.019238 4C 1dxz 0.237045 -0.074818 0.046824 0.038196 0.026060 -0.005580 4C 1dyz -0.038285 -0.016270 -0.018685 0.004604 0.033826 -0.008901 4C 1dx2y2 -0.373162 0.033693 -0.069319 0.053209 0.005541 -0.019665 4C 1dxy -0.184581 0.054007 0.035960 -0.053859 -0.057426 0.015588 4C 2dz2 0.095783 0.047867 -0.065131 -0.040199 0.066687 -0.031086 4C 2dxz 0.129168 -0.127411 0.133579 -0.049182 0.050295 0.021788 4C 2dyz -0.128979 0.033108 -0.041476 0.002964 0.116513 -0.033064 4C 2dx2y2 -0.319334 0.051424 -0.030783 0.002615 0.001078 -0.042185 4C 2dxy -0.241968 -0.035182 0.065981 -0.077208 -0.024678 0.060507 4C 1f0 0.112055 0.045294 0.050324 -0.070777 -0.050653 0.036032 4C 1f+1 0.230339 -0.098127 0.009578 0.011263 0.032941 -0.040429 4C 1f-1 0.086824 -0.032060 -0.044624 0.043953 0.009591 -0.016207 4C 1f+2 -0.196020 0.019912 -0.076573 0.036529 0.044591 -0.024056 4C 1f-2 0.010506 0.002474 0.079409 0.029124 -0.058780 0.019019 4C 1f+3 -0.012473 0.079992 0.043338 -0.118211 -0.034663 0.022033 4C 1f-3 0.205856 0.017591 0.003291 0.065572 -0.046776 0.012086 5C 1s -0.050523 0.013133 -0.006433 -0.005873 -0.001018 -0.008967 5C 2s -0.075867 0.019534 -0.009582 -0.009956 -0.001213 -0.014054 5C 3s -0.012103 0.020328 0.002664 0.091617 -0.013783 0.001193 5C 4s 2.611277 -0.753265 0.316642 0.009141 0.060124 0.453724 5C 5s 0.219818 -0.124161 0.048098 0.118182 0.046417 -0.051305 5C 1pz 0.074652 -0.028963 0.004654 0.010126 -0.001480 0.022060 5C 1px 0.050587 0.012306 0.024221 -0.005732 0.009451 -0.015728 5C 1py -0.125725 0.040198 -0.011803 -0.013875 0.008093 -0.031156 5C 2pz 0.476802 0.016652 0.136059 0.110377 -0.140312 0.084363 5C 2px 0.244763 -0.477574 -0.235739 0.140634 0.165219 -0.045516 5C 2py -0.745284 0.091894 -0.142151 -0.161593 -0.132786 -0.143336 5C 3pz -0.080078 -0.089060 -0.033925 -0.183012 0.009433 -0.020509 5C 3px -0.026878 0.156508 0.155139 -0.040566 0.055490 -0.114921 5C 3py 0.107236 0.099124 0.012642 0.268612 -0.029444 0.043751 5C 1dz2 -0.206449 0.080820 -0.044271 -0.044245 -0.068652 -0.030370 5C 1dxz -0.234294 0.016914 0.003097 0.025707 0.035175 -0.059929 5C 1dyz -0.127627 0.021217 -0.026984 -0.012850 0.021824 -0.036840 5C 1dx2y2 0.331276 -0.107093 0.030242 0.047354 -0.005481 0.035972 5C 1dxy 0.111449 -0.029644 0.068915 0.060579 0.009216 0.055861 5C 2dz2 -0.210673 0.111004 0.003558 -0.029369 0.005218 -0.083337 5C 2dxz -0.181157 -0.019826 -0.057140 0.000644 0.026148 0.035293 5C 2dyz -0.213777 0.010246 -0.064320 0.072178 -0.023369 0.012585 5C 2dx2y2 0.221129 -0.138174 -0.026045 0.083967 0.058828 0.107213 5C 2dxy 0.075823 0.122583 0.097897 0.065917 0.040658 -0.120365 5C 1f0 -0.050474 0.033081 -0.081823 -0.060201 0.000792 0.002927 5C 1f+1 -0.143170 0.030149 0.059512 0.024653 0.106741 -0.012146 5C 1f-1 0.007515 -0.050833 0.022012 0.027170 0.060675 -0.005460 5C 1f+2 0.045601 -0.039583 0.024844 0.025663 -0.042500 -0.028253 5C 1f-2 0.184977 0.028859 0.022381 -0.042335 -0.030269 0.042214 5C 1f+3 -0.189775 0.113313 -0.098158 -0.053102 -0.063440 -0.057606 5C 1f-3 0.212856 -0.056862 -0.019425 -0.036988 0.077343 0.019364 6C 1s -0.050302 0.013209 -0.006368 0.005920 0.004597 -0.007508 6C 2s -0.075522 0.019647 -0.009459 0.010046 0.006874 -0.011975 6C 3s -0.013612 0.021232 0.000397 -0.091237 0.010509 0.009204 6C 4s 2.605943 -0.762486 0.321082 -0.013751 -0.231070 0.367236 6C 5s 0.218995 -0.118927 0.046849 -0.109926 -0.000070 -0.064786 6C 1pz -0.074324 0.029163 -0.004460 0.010805 0.007879 -0.020414 6C 1px -0.050659 -0.012146 -0.024444 -0.005866 0.001129 0.018411 6C 1py 0.125185 -0.040520 0.011639 -0.014999 -0.005881 0.031321 6C 2pz -0.474334 -0.014478 -0.134813 0.101618 -0.095653 -0.132905 6C 2px -0.241660 0.475531 0.235548 0.140606 0.136475 0.113533 6C 2py 0.740696 -0.090800 0.140691 -0.149064 -0.174880 0.070496 6C 3pz 0.079472 0.095215 0.032081 -0.195753 -0.018778 0.017617 6C 3px 0.023781 -0.153559 -0.157137 -0.049170 -0.016961 0.127526 6C 3py -0.106335 -0.110900 -0.008563 0.289905 0.022882 -0.043853 6C 1dz2 -0.206944 0.080627 -0.044249 0.045181 0.075329 0.003347 6C 1dxz -0.231164 0.017040 0.003755 -0.026062 -0.008344 -0.070361 6C 1dyz -0.127360 0.021542 -0.026726 0.012612 -0.004330 -0.041788 6C 1dx2y2 0.329763 -0.107600 0.029686 -0.047668 -0.009478 0.033472 6C 1dxy 0.112899 -0.030037 0.068660 -0.061760 -0.032042 0.045089 6C 2dz2 -0.210779 0.112475 0.002883 0.029078 0.030684 -0.075111 6C 2dxz -0.178160 -0.018926 -0.056901 -0.005901 -0.045352 0.020838 6C 2dyz -0.214854 0.011372 -0.065999 -0.070003 0.012936 0.023033 6C 2dx2y2 0.218660 -0.138527 -0.026924 -0.080268 -0.097365 0.072058 6C 2dxy 0.077162 0.121474 0.097698 -0.060393 0.017345 -0.128849 6C 1f0 0.051557 -0.033272 0.081652 -0.059850 0.001883 -0.004758 6C 1f+1 0.141304 -0.031119 -0.059695 0.026452 0.092675 0.056846 6C 1f-1 -0.008278 0.050377 -0.022258 0.027839 0.053987 0.032228 6C 1f+2 -0.046117 0.040438 -0.025068 0.025954 -0.050172 0.009731 6C 1f-2 -0.183791 -0.028232 -0.022387 -0.043080 -0.012692 -0.051826 6C 1f+3 0.191020 -0.113588 0.098443 -0.054804 -0.083488 0.021927 6C 1f-3 -0.211871 0.056182 0.019414 -0.038008 0.076757 0.015795 7C 1s 0.052518 -0.008167 0.006543 -0.000496 -0.001859 -0.000191 7C 2s 0.078802 -0.012587 0.009686 -0.000147 -0.004187 -0.000793 7C 3s 0.017683 -0.011394 0.013553 -0.041147 0.091850 0.061147 7C 4s -2.732428 0.495879 -0.388130 0.205779 -0.181611 -0.257955 7C 5s -0.194695 0.147589 -0.065664 0.001595 0.076989 0.022982 7C 1pz 0.134902 -0.016196 0.010968 -0.006151 -0.000137 0.007730 7C 1px 0.014545 -0.025473 0.023454 -0.002408 -0.009633 0.004179 7C 1py 0.085092 -0.018918 0.016408 0.000271 -0.004603 0.003550 7C 2pz 0.746150 -0.191049 0.231306 0.156612 -0.118537 -0.099726 7C 2px 0.267153 0.224480 -0.414247 -0.057608 -0.073815 -0.127624 7C 2py 0.569347 -0.031350 -0.037015 -0.115719 -0.059589 -0.067354 7C 3pz -0.080578 -0.037571 -0.038090 -0.001834 0.266900 0.068479 7C 3px -0.086083 -0.173198 0.162949 -0.024148 0.002797 0.015555 7C 3py -0.096326 -0.089714 0.045775 -0.016627 0.174289 0.029549 7C 1dz2 0.143522 -0.000500 0.009009 -0.012030 0.001506 0.021673 7C 1dxz 0.238568 -0.075367 0.046709 -0.041672 -0.019724 -0.015365 7C 1dyz -0.037000 -0.016454 -0.018329 -0.004078 -0.026905 -0.023598 7C 1dx2y2 -0.372841 0.034928 -0.069615 -0.049531 -0.003732 -0.022614 7C 1dxy -0.187901 0.053833 0.035453 0.054585 0.040757 0.039893 7C 2dz2 0.097153 0.046110 -0.064059 0.043467 -0.043630 -0.056948 7C 2dxz 0.128542 -0.130520 0.134403 0.048407 -0.046065 0.002502 7C 2dyz -0.127963 0.032788 -0.039655 0.001964 -0.092117 -0.079733 7C 2dx2y2 -0.318455 0.054327 -0.030046 -0.001248 0.010385 -0.041279 7C 2dxy -0.246126 -0.033339 0.066552 0.077174 -0.005402 0.068731 7C 1f0 -0.110839 -0.044258 -0.050148 -0.069636 -0.033872 -0.056344 7C 1f+1 -0.233198 0.099213 -0.009744 0.013343 0.009112 0.051940 7C 1f-1 -0.088091 0.032047 0.045037 0.044473 0.000957 0.020350 7C 1f+2 0.195741 -0.020732 0.076579 0.033686 0.033882 0.043145 7C 1f-2 -0.008538 -0.002662 -0.078237 0.031060 -0.042848 -0.043791 7C 1f+3 0.013442 -0.079030 -0.043722 -0.119083 -0.022694 -0.035138 7C 1f-3 -0.204906 -0.018126 -0.002753 0.066028 -0.039823 -0.032321 8C 1s 0.001778 -0.000693 0.000256 0.000872 -0.001128 -0.000007 8C 2s 0.005049 -0.001593 0.000650 0.000392 -0.001454 0.000354 8C 3s 0.009917 -0.004543 0.004302 0.048906 -0.007082 0.003235 8C 4s -0.102719 0.054039 -0.027646 -0.272263 0.038794 -0.034616 8C 5s -0.278725 0.015602 0.019778 0.369380 0.066863 -0.066231 8C 1pz 0.012964 -0.004150 0.001256 0.001345 -0.013208 -0.005182 8C 1px 0.008319 0.002384 0.002267 -0.000880 -0.004499 0.006759 8C 1py -0.015053 0.004989 -0.001759 0.006578 -0.005114 -0.001812 8C 2pz -0.008410 -0.031545 0.016347 0.016392 0.099582 0.084697 8C 2px 0.008936 -0.007773 -0.023061 0.069168 0.075210 -0.072144 8C 2py -0.104538 0.044147 -0.010669 -0.155217 0.031964 -0.043273 8C 3pz 0.023511 -0.001523 -0.018034 -0.007027 -0.012150 -0.003859 8C 3px 0.013634 0.031706 0.056356 -0.044909 -0.030931 0.018929 8C 3py -0.045203 0.002259 0.007424 0.076118 0.002833 -0.009349 8C 1dz2 0.000166 -0.002263 -0.000894 -0.000449 0.011746 0.000297 8C 1dxz -0.013258 0.005336 0.001297 -0.006779 0.001595 0.002606 8C 1dyz 0.020391 -0.003581 0.004744 0.007320 -0.011697 0.006011 8C 1dx2y2 0.020676 -0.006333 0.007777 0.000530 0.008701 0.013396 8C 1dxy 0.017799 -0.008261 -0.006737 0.005230 0.001060 -0.010394 8C 2dz2 0.019407 -0.008338 0.002797 0.001379 -0.050256 -0.025797 8C 2dxz 0.004727 0.005222 0.002683 0.017628 -0.022836 0.008405 8C 2dyz 0.061505 -0.011980 -0.003110 0.071525 0.010101 0.039562 8C 2dx2y2 -0.053895 0.010416 -0.006758 0.019623 0.029065 0.036046 8C 2dxy 0.006870 -0.024866 0.020814 0.020718 0.006518 -0.044698 8C 1f0 0.008834 -0.017488 0.018051 -0.015180 -0.016395 -0.003754 8C 1f+1 0.022431 0.012600 -0.012366 0.025022 -0.009438 0.002803 8C 1f-1 -0.000822 0.007558 -0.017698 0.007670 0.003741 -0.008028 8C 1f+2 0.003023 0.005573 -0.018955 -0.006445 0.019058 -0.011798 8C 1f-2 -0.018630 -0.002343 0.020994 -0.023483 -0.003071 0.007758 8C 1f+3 0.014404 -0.023468 0.018801 -0.001410 -0.017703 -0.024590 8C 1f-3 -0.017073 -0.004241 -0.005114 -0.010660 -0.002271 -0.025102 9C 1s -0.001872 0.000324 -0.000444 -0.000549 -0.000790 -0.000197 9C 2s -0.005254 0.000853 -0.000929 -0.000638 -0.000654 0.000157 9C 3s -0.009663 0.003084 -0.002926 0.014056 -0.043479 -0.040523 9C 4s 0.098812 -0.025974 0.037709 -0.078541 0.251359 0.218161 9C 5s 0.261850 0.007175 0.050254 0.049446 -0.312453 -0.118748 9C 1pz -0.016921 0.001436 0.000321 0.003049 0.002685 0.003486 9C 1px -0.001719 0.000870 -0.005191 0.004514 -0.000507 0.000785 9C 1py -0.015280 0.002050 -0.003625 -0.011719 0.001850 0.005704 9C 2pz -0.092750 0.040607 -0.033496 0.067388 -0.141285 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-0.016155 -0.002485 -0.007460 0.005582 0.001331 -0.002695 34O 3s 0.329507 -0.050660 0.075500 -0.071569 -0.037936 0.041290 34O 4s -1.022111 0.319615 -0.114506 0.196807 0.150716 -0.138563 34O 5s -0.351020 0.370864 0.090562 -0.118852 0.155629 -0.126315 34O 1pz 0.008996 -0.021689 -0.012605 0.017275 0.001920 -0.003620 34O 1px 0.102018 -0.044085 0.001142 -0.004641 -0.013899 0.005196 34O 1py -0.045555 0.041302 0.016044 0.020699 0.007758 0.013909 34O 2pz -0.001553 0.043264 0.045097 -0.067591 0.003776 0.011425 34O 2px -0.824405 0.402089 0.018683 0.035150 0.145547 -0.100548 34O 2py 0.234872 -0.181427 -0.040308 -0.074103 -0.042162 -0.019071 34O 3pz 0.032291 -0.188714 -0.005518 0.031633 -0.038785 0.067692 34O 3px -0.349492 0.104345 -0.028846 0.196786 0.004168 0.162224 34O 3py 0.022006 0.134404 0.155923 -0.112655 0.078999 -0.126878 34O 1dz2 0.013474 -0.277095 0.357413 -0.143771 -0.288213 -0.123417 34O 1dxz -0.013025 0.014887 -0.013935 0.052238 0.037471 -0.064652 34O 1dyz 0.099713 0.169333 -0.059152 0.082952 0.127961 0.017244 34O 1dx2y2 -0.128641 -0.050259 0.221372 -0.045656 -0.136078 -0.033740 34O 1dxy 0.116521 0.027869 -0.072049 0.048563 0.050718 0.132169 34O 2dz2 0.178359 0.098199 -0.219156 0.081115 0.166745 0.096080 34O 2dxz 0.040382 -0.058645 0.037383 -0.074689 -0.013192 0.032192 34O 2dyz -0.084575 -0.086760 0.030748 -0.041237 -0.086372 -0.014444 34O 2dx2y2 -0.240459 0.155875 -0.128455 0.038952 0.140728 0.004452 34O 2dxy 0.043607 -0.072251 0.087680 -0.081181 -0.039679 -0.065355 34O 1f0 0.020592 0.029711 -0.022970 0.043432 -0.017782 0.008721 34O 1f+1 0.187543 -0.019060 -0.021914 -0.008980 0.043808 0.027636 34O 1f-1 -0.044217 0.010957 -0.020992 0.041168 -0.004056 -0.001208 34O 1f+2 -0.024895 -0.050358 0.027232 -0.048607 -0.000873 -0.022239 34O 1f-2 -0.046506 0.017311 -0.018341 0.024862 -0.025232 -0.014159 34O 1f+3 0.181857 -0.055270 0.005309 0.036837 -0.073159 -0.006829 34O 1f-3 -0.200952 0.063974 -0.099516 0.095277 0.026902 -0.009899 35O 1s 0.002598 -0.002670 0.002922 -0.000455 -0.000298 -0.000766 35O 2s 0.015449 -0.007988 0.007897 -0.001701 -0.001193 -0.002348 35O 3s -0.344238 0.088739 -0.071288 0.029109 0.009035 0.025952 35O 4s 1.132271 -0.158933 0.074336 -0.090851 -0.008501 -0.068371 35O 5s 0.518793 0.032978 -0.130276 -0.112565 0.104074 -0.028308 35O 1pz -0.042288 -0.012547 0.024699 0.010696 0.020449 -0.000523 35O 1px -0.096212 0.013195 -0.000874 0.014459 0.012198 0.004020 35O 1py -0.062862 -0.000599 0.015320 -0.027493 0.003075 -0.013379 35O 2pz 0.186444 0.026530 -0.083125 -0.051846 -0.060762 -0.009513 35O 2px 0.854051 -0.047738 -0.047486 -0.097852 -0.003453 -0.024374 35O 2py 0.448176 0.006693 -0.056471 0.088660 0.006516 0.044431 35O 3pz -0.102619 -0.161427 0.096949 -0.013161 -0.054304 -0.014403 35O 3px 0.338823 -0.099123 -0.042713 -0.047535 -0.145064 -0.050967 35O 3py 0.069066 -0.036663 0.143103 0.020833 -0.097799 0.045334 35O 1dz2 -0.071174 -0.358045 -0.184820 -0.023938 -0.084163 -0.173980 35O 1dxz 0.079590 -0.023064 -0.045971 0.029316 -0.015641 -0.045932 35O 1dyz 0.079873 0.127988 0.236169 -0.006245 0.131040 0.113802 35O 1dx2y2 0.058963 -0.105912 -0.097412 0.020986 -0.006854 -0.033243 35O 1dxy 0.130998 -0.150011 -0.120583 -0.052056 -0.053843 -0.100752 35O 2dz2 -0.176911 0.234217 0.116368 0.013008 0.058733 0.110007 35O 2dxz 0.014498 -0.020279 0.020922 -0.071456 -0.002453 0.003386 35O 2dyz -0.039510 -0.091277 -0.144293 -0.012217 -0.086026 -0.086011 35O 2dx2y2 0.204879 0.025314 0.024764 -0.086950 -0.005150 0.001110 35O 2dxy 0.193724 0.094416 0.102009 0.076117 0.043471 0.086096 35O 1f0 -0.090280 0.057746 -0.008351 0.035388 0.030858 0.026924 35O 1f+1 -0.175958 0.046223 0.005808 -0.037979 0.009326 0.015865 35O 1f-1 -0.081796 0.008085 -0.028462 -0.055657 -0.002608 -0.010208 35O 1f+2 0.106287 -0.044951 0.016626 -0.096819 -0.020064 -0.024088 35O 1f-2 0.058852 -0.059856 -0.003744 -0.018751 -0.051368 -0.033366 35O 1f+3 -0.023257 0.036297 0.067731 0.154612 0.018413 0.059038 35O 1f-3 -0.239973 -0.000559 -0.060434 -0.015921 0.005226 -0.034466 678 679 680 681 682 683 6.44389 6.44792 6.47651 6.51376 6.53107 6.53476 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000243 -0.000045 0.000844 -0.000359 0.003549 0.002069 0Cu 2s 0.000409 0.000095 0.001595 -0.000583 0.007024 0.003232 0Cu 3s 0.004048 -0.000464 0.014309 -0.005934 0.060683 0.034003 0Cu 4s -0.006975 -0.000333 -0.028298 0.010583 -0.119930 -0.057920 0Cu 5s -0.055941 0.029780 0.058002 -0.020806 -0.215872 0.069135 0Cu 6s 0.033198 0.047629 0.007877 -0.005547 0.347837 0.114548 0Cu 1pz 0.008318 -0.000145 -0.000198 0.000410 0.004633 -0.000722 0Cu 1px 0.001623 0.000008 -0.000053 0.000303 -0.010996 -0.004690 0Cu 1py 0.004837 0.001742 -0.000137 -0.000874 -0.004594 0.008547 0Cu 2pz -0.036343 0.000674 0.000858 -0.001951 -0.021440 0.003252 0Cu 2px -0.007011 -0.000119 0.000278 -0.001410 0.051142 0.021434 0Cu 2py -0.021018 -0.006954 0.000703 0.003873 0.020276 -0.038142 0Cu 3pz 0.087985 -0.001687 -0.001856 0.006724 0.063320 -0.010200 0Cu 3px 0.015574 0.000671 -0.001195 0.004321 -0.152087 -0.060893 0Cu 3py 0.050568 0.010688 -0.002571 -0.009982 -0.050687 0.102565 0Cu 1dz2 0.010158 0.030924 -0.000227 -0.004314 -0.019264 -0.007589 0Cu 1dxz -0.006774 0.013681 -0.000719 0.001670 -0.020831 -0.008030 0Cu 1dyz 0.015054 -0.007582 0.000356 -0.013093 -0.002246 -0.001245 0Cu 1dx2y2 0.001609 0.021926 0.000259 -0.003627 0.024638 0.020471 0Cu 1dxy -0.005356 -0.009624 -0.001707 -0.005480 0.016489 -0.001692 0Cu 2dz2 -0.024840 -0.084172 0.000621 0.017387 0.055685 0.022707 0Cu 2dxz 0.016652 -0.037233 0.001404 -0.005772 0.060175 0.025138 0Cu 2dyz -0.040859 0.021020 -0.000546 0.049630 0.005365 0.005085 0Cu 2dx2y2 -0.004486 -0.059542 0.000183 0.011883 -0.070644 -0.059014 0Cu 2dxy 0.010451 0.023962 0.005144 0.020513 -0.044427 0.002810 0Cu 3dz2 0.023866 0.154423 0.001357 -0.113570 -0.107770 -0.063216 0Cu 3dxz -0.018667 0.067789 0.003946 0.023492 -0.111945 -0.064651 0Cu 3dyz 0.062462 -0.034131 -0.000693 -0.301298 -0.005823 -0.025878 0Cu 3dx2y2 0.008687 0.106168 -0.010074 -0.052004 0.126254 0.139372 0Cu 3dxy 0.003527 -0.024365 -0.013798 -0.119791 0.072294 -0.016476 0Cu 4pz -0.320921 -0.000054 -0.005198 -0.037008 -0.326482 0.055458 0Cu 4px -0.017513 -0.002120 0.021357 -0.020847 0.776367 0.255808 0Cu 4py -0.233412 -0.055173 0.013516 0.032241 0.187788 -0.367108 0Cu 4dz2 0.115465 0.019727 -0.002021 0.069385 -0.235709 -0.015157 0Cu 4dxz -0.131360 -0.029982 -0.010920 -0.006986 -0.392264 -0.071828 0Cu 4dyz 0.077456 -0.003507 0.001245 0.195052 -0.023394 0.093977 0Cu 4dx2y2 0.088393 0.135918 0.020015 0.017832 0.619481 0.168214 0Cu 4dxy -0.040961 -0.057450 0.001200 0.076685 0.194154 0.003150 0Cu 1f0 -0.002338 0.007754 0.002961 -0.023815 0.022611 0.013411 0Cu 1f+1 -0.004229 -0.011700 -0.000044 0.020800 -0.019109 0.010855 0Cu 1f-1 -0.000428 -0.012257 -0.001164 -0.031278 -0.005290 0.000602 0Cu 1f+2 -0.005844 -0.013254 -0.000725 -0.017727 -0.032044 -0.001320 0Cu 1f-2 -0.003629 0.003192 -0.000507 0.062255 -0.013491 -0.015703 0Cu 1f+3 -0.000139 0.001783 -0.003091 -0.007823 -0.041317 0.024305 0Cu 1f-3 -0.004402 0.015215 -0.001091 -0.033022 -0.020159 -0.048121 1Cu 1s 0.000277 0.000056 0.000828 0.000392 0.003686 -0.001804 1Cu 2s 0.000470 -0.000075 0.001565 0.000657 0.007231 -0.002710 1Cu 3s 0.004616 0.000646 0.014041 0.006509 0.062932 -0.029484 1Cu 4s -0.008135 -0.000064 -0.027740 -0.011839 -0.123629 0.048985 1Cu 5s -0.053447 -0.023221 0.055699 0.025707 -0.211305 -0.080405 1Cu 6s 0.031532 -0.050750 0.008016 0.007941 0.357413 -0.090700 1Cu 1pz -0.008495 0.000084 0.000212 0.000352 -0.004122 -0.000877 1Cu 1px -0.001718 0.000009 -0.000025 0.000426 0.011416 -0.003831 1Cu 1py -0.004790 0.002055 0.000115 -0.000831 0.004167 0.008806 1Cu 2pz 0.037090 -0.000328 -0.000921 -0.001698 0.019159 0.003996 1Cu 2px 0.007421 -0.000124 0.000076 -0.001962 -0.053050 0.017454 1Cu 2py 0.020817 -0.008315 -0.000608 0.003677 -0.018386 -0.039281 1Cu 3pz -0.089560 0.000807 0.002044 0.006083 -0.057112 -0.012574 1Cu 3px -0.016548 0.000638 0.000209 0.005796 0.157419 -0.049169 1Cu 3py -0.050081 0.013944 0.002391 -0.009438 0.045751 0.105327 1Cu 1dz2 0.008832 -0.031458 0.000244 0.004511 -0.020045 0.006121 1Cu 1dxz -0.008584 -0.013295 -0.000470 -0.001826 -0.021026 0.006524 1Cu 1dyz 0.016539 0.006567 0.000158 0.013056 -0.002514 0.000678 1Cu 1dx2y2 -0.000407 -0.022076 0.000619 0.003882 0.026197 -0.018884 1Cu 1dxy -0.005335 0.009967 -0.001712 0.005437 0.016634 0.002931 1Cu 2dz2 -0.021090 0.085512 -0.000727 -0.017871 0.057980 -0.018491 1Cu 2dxz 0.021393 0.036267 0.000679 0.006231 0.061019 -0.020733 1Cu 2dyz -0.044808 -0.018147 0.000036 -0.049483 0.006426 -0.003579 1Cu 2dx2y2 0.001024 0.059928 -0.000788 -0.012630 -0.075077 0.054421 1Cu 2dxy 0.010495 -0.024573 0.005161 -0.020383 -0.044839 -0.006142 1Cu 3dz2 0.015977 -0.155182 0.003970 0.114522 -0.114809 0.055275 1Cu 3dxz -0.025989 -0.066773 0.005325 -0.024240 -0.114196 0.056025 1Cu 3dyz 0.068237 0.030766 -0.002044 0.300394 -0.011139 0.023502 1Cu 3dx2y2 -0.001654 -0.106613 -0.008239 0.053738 0.136562 -0.130973 1Cu 3dxy 0.002335 0.024418 -0.013745 0.119329 0.071605 0.021997 1Cu 4pz 0.328060 -0.012005 0.004027 -0.034147 0.303519 0.067706 1Cu 4px 0.021848 -0.000280 -0.017806 -0.026513 -0.796836 0.197485 1Cu 4py 0.229681 -0.070093 -0.013214 0.029904 -0.172617 -0.376819 1Cu 4dz2 0.122798 -0.032582 -0.001222 -0.068623 -0.234803 -0.001294 1Cu 4dxz -0.134900 0.037453 -0.011003 0.006143 -0.395888 0.046220 1Cu 4dyz 0.083059 -0.023023 0.001567 -0.195565 -0.005844 -0.096369 1Cu 4dx2y2 0.078862 -0.146244 0.021865 -0.017997 0.633171 -0.127473 1Cu 4dxy -0.040513 0.052293 0.001416 -0.077969 0.201420 0.010883 1Cu 1f0 0.002474 0.007686 -0.002820 -0.024091 -0.024651 0.012008 1Cu 1f+1 0.002483 -0.011682 0.000099 0.020941 0.015381 0.012145 1Cu 1f-1 0.000437 -0.012491 0.001132 -0.031132 0.005547 0.000799 1Cu 1f+2 0.005374 -0.013375 0.000795 -0.017398 0.033593 0.001439 1Cu 1f-2 0.003943 0.002917 0.000268 0.061978 0.014079 -0.014770 1Cu 1f+3 0.001125 0.001778 0.002924 -0.007700 0.039444 0.027034 1Cu 1f-3 0.004542 0.015057 0.000965 -0.032825 0.022886 -0.046639 2C 1s -0.000558 0.000830 0.000651 0.000105 0.000567 -0.000701 2C 2s -0.000985 0.000919 0.000670 0.000130 -0.002375 -0.001348 2C 3s -0.011932 0.017109 -0.011768 -0.005705 0.155253 -0.016415 2C 4s 0.095440 -0.094374 0.099414 0.027713 -0.874116 0.036989 2C 5s -0.084795 0.109731 0.098024 -0.031560 0.533630 0.176433 2C 1pz 0.001938 0.004481 0.008717 -0.000180 0.024243 -0.007406 2C 1px -0.007288 0.001707 0.008127 0.006727 0.004154 -0.005671 2C 1py 0.001469 -0.008667 -0.025759 -0.001636 0.018689 0.022575 2C 2pz 0.038360 -0.076621 0.015155 0.043879 -0.479715 0.051778 2C 2px 0.127410 0.015455 -0.058014 -0.091817 -0.078535 0.037895 2C 2py 0.040288 0.075470 0.302169 0.016650 -0.343668 -0.193627 2C 3pz -0.023939 0.038712 0.046158 0.009060 0.044924 0.049911 2C 3px -0.034601 -0.018865 0.025590 -0.033736 0.011840 0.007903 2C 3py -0.009077 -0.005495 -0.033724 -0.010684 0.027990 0.031456 2C 1dz2 -0.005080 0.005425 0.023596 0.008615 -0.008076 -0.013124 2C 1dxz 0.014070 0.004990 0.016836 -0.005145 -0.004706 -0.015283 2C 1dyz 0.005595 -0.009276 -0.010098 0.000105 -0.009627 0.019374 2C 1dx2y2 -0.000173 0.004097 0.006599 -0.000184 0.003096 -0.012041 2C 1dxy 0.008913 0.001880 -0.002599 -0.004553 -0.001466 -0.000348 2C 2dz2 -0.014068 -0.000173 -0.003286 0.030851 -0.119705 0.029168 2C 2dxz 0.042888 0.001148 0.042205 -0.049591 -0.060869 -0.042799 2C 2dyz 0.026231 -0.002674 0.046304 0.011344 -0.167046 -0.021251 2C 2dx2y2 0.012056 -0.017171 -0.108240 -0.018937 0.062463 0.088554 2C 2dxy 0.034278 -0.058465 -0.041611 -0.036021 -0.032241 0.022136 2C 1f0 -0.013426 0.013460 -0.002601 0.022022 -0.004021 0.012839 2C 1f+1 0.018028 -0.017623 0.000038 -0.019257 -0.003712 -0.006125 2C 1f-1 -0.005927 -0.017726 0.000019 0.006253 -0.036924 0.006145 2C 1f+2 0.003983 -0.001088 0.004097 -0.014098 0.012554 -0.009955 2C 1f-2 0.025613 0.005667 -0.010047 -0.024153 -0.014570 0.001975 2C 1f+3 0.012996 0.027502 0.016738 -0.013059 -0.000921 -0.016059 2C 1f-3 0.001921 -0.007856 -0.021322 -0.002005 0.000256 0.019508 3C 1s 0.000452 -0.000154 0.000722 0.000002 0.000754 0.000609 3C 2s 0.000753 -0.000104 0.000808 0.000004 -0.001970 0.001884 3C 3s 0.018258 -0.026574 -0.014435 -0.015545 0.142775 0.066956 3C 4s -0.103120 0.157761 0.113046 0.067578 -0.812547 -0.338640 3C 5s 0.150007 -0.161668 0.125901 -0.047210 0.602376 -0.782717 3C 1pz -0.001417 -0.007466 -0.026082 0.003388 0.011430 0.009194 3C 1px -0.001264 -0.000456 -0.006862 -0.005270 0.007899 0.003083 3C 1py -0.000345 -0.001321 -0.010309 -0.000766 -0.025679 0.003348 3C 2pz -0.003333 0.129946 0.297380 -0.026422 -0.247322 -0.187068 3C 2px -0.033121 0.000509 0.104116 0.099195 -0.160409 -0.098715 3C 2py 0.062939 -0.092162 0.000617 -0.025534 0.464824 0.170470 3C 3pz 0.015774 -0.024333 -0.032476 -0.012690 0.018986 -0.069365 3C 3px -0.000390 0.011497 -0.003236 0.032636 0.015875 -0.052876 3C 3py -0.030497 0.033713 -0.060136 0.004206 -0.081616 0.201201 3C 1dz2 0.001497 -0.004633 -0.016822 -0.001979 0.000136 0.012580 3C 1dxz -0.003465 -0.001153 -0.002690 0.005070 -0.001250 -0.007363 3C 1dyz 0.004123 -0.001123 0.011934 -0.001019 0.010173 0.013727 3C 1dx2y2 0.002740 -0.012342 -0.023466 0.003598 0.005725 0.023347 3C 1dxy 0.002180 -0.004899 -0.002028 -0.010182 0.002717 0.014824 3C 2dz2 -0.002758 -0.015887 0.076730 -0.022026 0.038560 -0.012767 3C 2dxz 0.013792 0.060341 0.089403 0.020895 -0.043081 -0.041763 3C 2dyz 0.032060 -0.029971 -0.023362 0.009601 0.140894 0.055800 3C 2dx2y2 0.004878 -0.007416 -0.057386 0.029145 0.118684 0.023191 3C 2dxy 0.007950 -0.029018 -0.019487 -0.061018 0.086129 0.035695 3C 1f0 0.009506 0.011215 -0.011738 -0.004555 0.021024 0.006019 3C 1f+1 -0.011549 -0.016438 -0.021952 0.003721 -0.000985 0.000463 3C 1f-1 -0.005304 -0.013344 -0.006629 0.009155 0.000357 -0.000632 3C 1f+2 -0.001053 -0.010793 0.010105 0.019446 0.027812 0.003891 3C 1f-2 0.009742 0.007275 0.003710 -0.013994 0.012919 0.009613 3C 1f+3 0.006650 0.025208 -0.008534 0.028971 -0.012885 -0.010556 3C 1f-3 0.005065 -0.002412 -0.004213 0.022370 0.007174 0.003955 4C 1s 0.008096 -0.000563 0.000784 0.001476 0.025145 0.012419 4C 2s 0.013134 -0.000287 0.001282 0.002228 0.041857 0.018295 4C 3s -0.010613 -0.035275 0.008906 0.002533 -0.186093 0.053546 4C 4s -0.399241 0.118028 -0.120214 -0.091018 -0.575726 -0.843412 4C 5s -0.072975 -0.016198 -0.069747 0.013645 -0.209970 -0.087614 4C 1pz -0.019614 -0.000337 -0.009913 -0.008606 -0.030902 -0.013961 4C 1px -0.031967 -0.004520 -0.002300 0.011193 0.002221 -0.018111 4C 1py -0.026219 -0.000038 -0.016325 -0.000835 -0.021322 -0.016857 4C 2pz -0.030095 0.005103 0.226797 0.065343 -0.942166 -0.307179 4C 2px -0.061501 0.142521 0.100768 -0.163535 -0.156719 -0.242148 4C 2py -0.022398 -0.037616 -0.089849 -0.049435 -0.599798 -0.142542 4C 3pz -0.104612 0.096607 -0.017197 -0.101214 0.240771 0.207181 4C 3px -0.115577 0.058689 -0.042210 0.312204 0.035969 0.074959 4C 3py -0.126041 0.083376 0.154863 0.069677 0.148329 0.072370 4C 1dz2 0.045308 0.039978 0.071775 0.019842 0.060085 0.009259 4C 1dxz 0.000751 -0.024468 0.037020 -0.010478 0.113684 0.033313 4C 1dyz 0.001483 -0.038580 -0.035290 -0.003300 -0.023555 0.007626 4C 1dx2y2 -0.070830 -0.025258 0.037057 -0.005488 -0.179872 -0.121045 4C 1dxy -0.044318 0.071489 -0.003446 -0.023575 -0.077024 -0.050580 4C 2dz2 -0.085878 -0.009121 -0.160232 0.073242 0.229016 0.201240 4C 2dxz 0.155929 -0.025280 -0.086566 -0.160330 0.175222 0.080285 4C 2dyz -0.064131 0.004288 0.020588 0.002088 0.182948 -0.069617 4C 2dx2y2 -0.016296 -0.045921 -0.040936 -0.020478 -0.216390 -0.087085 4C 2dxy 0.077776 0.105791 0.002065 -0.125042 -0.029174 -0.108937 4C 1f0 0.048960 0.049589 -0.034934 -0.032392 0.047441 0.059147 4C 1f+1 0.000520 -0.108119 -0.079452 0.022539 0.084434 0.140156 4C 1f-1 0.013149 -0.053375 0.013210 0.014712 -0.007818 0.016733 4C 1f+2 -0.045576 -0.021760 0.014614 0.036008 -0.071413 -0.050447 4C 1f-2 -0.022282 0.076528 0.089646 0.019787 -0.004706 -0.044225 4C 1f+3 -0.006703 0.032664 -0.112929 0.030415 -0.003692 0.101765 4C 1f-3 0.013736 0.046764 0.115563 0.051999 0.068768 -0.027607 5C 1s -0.007345 -0.000097 0.000027 0.004009 0.024527 -0.026759 5C 2s -0.011304 -0.001060 0.000115 0.005873 0.040497 -0.039392 5C 3s -0.036621 0.045651 0.014122 0.019795 -0.170843 -0.133350 5C 4s 0.579354 -0.130407 -0.106670 -0.289485 -0.593270 1.937774 5C 5s 0.108137 0.041536 -0.063778 0.021792 -0.102234 0.386356 5C 1pz 0.012785 -0.001439 -0.013723 -0.002233 -0.013025 0.047883 5C 1px 0.016380 0.000655 -0.005356 -0.014318 -0.021802 0.008219 5C 1py -0.020263 0.004593 0.008318 0.007310 0.028694 -0.073435 5C 2pz 0.059040 0.018795 -0.097661 -0.078204 -0.538139 0.251662 5C 2px -0.015287 -0.030276 0.021285 0.171037 -0.299226 0.069258 5C 2py -0.095670 -0.150341 -0.256818 0.085360 0.889782 -0.291381 5C 3pz 0.097026 -0.076070 0.175535 0.113457 0.242356 -0.388374 5C 3px 0.097922 -0.047063 0.060462 -0.300067 0.151435 -0.237754 5C 3py -0.152272 0.123681 -0.003815 -0.090299 -0.358190 0.568220 5C 1dz2 -0.015122 0.024837 -0.066384 0.011674 0.100878 -0.102581 5C 1dxz -0.069433 -0.073369 -0.021985 0.033501 0.104189 -0.136045 5C 1dyz -0.013817 0.013127 0.038452 0.018903 0.067557 -0.079936 5C 1dx2y2 0.050307 -0.011649 -0.053082 -0.012667 -0.160479 0.206517 5C 1dxy -0.006925 -0.052392 -0.009262 -0.026156 -0.046052 0.073996 5C 2dz2 -0.007058 0.073142 0.108866 -0.038596 0.057620 -0.197159 5C 2dxz -0.096436 -0.084503 0.015223 0.101266 0.192329 -0.159538 5C 2dyz -0.075657 0.033111 -0.033761 0.104518 -0.119706 -0.158989 5C 2dx2y2 0.031444 0.044520 0.149143 0.073737 -0.233812 0.116968 5C 2dxy -0.019112 -0.010449 0.045721 -0.157085 -0.199241 0.029283 5C 1f0 0.031268 0.076877 0.050662 0.030361 0.049628 -0.037135 5C 1f+1 -0.053105 -0.014140 0.127486 -0.020299 0.060370 -0.127423 5C 1f-1 -0.026956 -0.031207 0.038820 -0.005269 -0.009960 0.005943 5C 1f+2 -0.014523 -0.068245 -0.101635 -0.038368 -0.004216 0.078825 5C 1f-2 0.061992 0.029795 -0.001660 -0.040318 -0.058068 0.115787 5C 1f+3 0.016832 0.095821 -0.013706 -0.029154 0.059709 -0.114993 5C 1f-3 0.049017 0.047938 0.109655 -0.055810 -0.079072 0.101254 6C 1s -0.007329 0.001005 0.000050 -0.003824 0.022012 0.028454 6C 2s -0.011233 0.002468 0.000143 -0.005562 0.036813 0.042240 6C 3s -0.038837 -0.045010 0.014105 -0.022604 -0.183129 0.120039 6C 4s 0.583443 0.075892 -0.106863 0.292307 -0.414478 -1.974545 6C 5s 0.107836 -0.074821 -0.063870 -0.018021 -0.072154 -0.394140 6C 1pz -0.012448 -0.000144 0.013982 -0.002260 0.009075 0.048668 6C 1px -0.017058 0.002348 0.004638 -0.014385 0.021063 0.010429 6C 1py 0.019808 0.002717 -0.008555 0.007166 -0.022622 -0.075538 6C 2pz -0.051172 0.029338 0.096751 -0.073630 0.515959 0.286313 6C 2px 0.002402 -0.016577 -0.019766 0.173536 0.290071 0.094397 6C 2py 0.095576 -0.167282 0.257819 0.078238 -0.849345 -0.350969 6C 3pz -0.102872 -0.043527 -0.175833 0.117543 -0.216278 -0.401532 6C 3px -0.101101 -0.021602 -0.061146 -0.296688 -0.133341 -0.245503 6C 3py 0.160168 0.068020 0.004901 -0.097928 0.312587 0.587388 6C 1dz2 -0.019817 -0.021892 -0.065661 -0.010886 0.089299 0.110110 6C 1dxz -0.063511 0.077875 -0.022916 -0.032570 0.090115 0.142465 6C 1dyz -0.013313 -0.011560 0.038752 -0.018588 0.061440 0.084286 6C 1dx2y2 0.050243 0.004178 -0.052990 0.011724 -0.142963 -0.217760 6C 1dxy -0.003848 0.051885 -0.010855 0.025864 -0.040707 -0.077706 6C 2dz2 -0.010990 -0.067814 0.109863 0.037730 0.045504 0.202302 6C 2dxz -0.088802 0.094585 0.013112 -0.099578 0.177694 0.170228 6C 2dyz -0.076616 -0.028430 -0.034355 -0.106243 -0.136283 0.149192 6C 2dx2y2 0.034274 -0.052051 0.148294 -0.077440 -0.214163 -0.134548 6C 2dxy -0.018228 0.007178 0.047341 0.154521 -0.195360 -0.040696 6C 1f0 -0.027406 0.076198 -0.052439 0.029759 -0.049336 -0.040369 6C 1f+1 0.047035 -0.019792 -0.125857 -0.021235 -0.054316 -0.131278 6C 1f-1 0.022477 -0.031868 -0.038240 -0.005324 0.008565 0.006530 6C 1f+2 0.014037 -0.067283 0.102508 -0.037983 0.002423 0.078341 6C 1f-2 -0.058487 0.033254 0.001767 -0.039931 0.047197 0.119474 6C 1f+3 -0.008401 0.093782 0.012392 -0.029171 -0.048217 -0.119694 6C 1f-3 -0.049726 0.052070 -0.110047 -0.055891 0.063530 0.105632 7C 1s 0.007991 -0.000435 0.000777 -0.001314 0.024438 -0.010901 7C 2s 0.013045 -0.001292 0.001276 -0.001973 0.040809 -0.015752 7C 3s -0.016249 0.036953 0.009709 -0.001355 -0.189002 -0.066388 7C 4s -0.369855 -0.070480 -0.123727 0.079113 -0.526048 0.816564 7C 5s -0.077793 0.046378 -0.069345 -0.037916 -0.193518 0.072709 7C 1pz 0.019391 -0.002141 0.010138 -0.007966 0.028067 -0.012646 7C 1px 0.031746 -0.006134 0.001397 0.011505 -0.001834 -0.018582 7C 1py 0.026163 -0.001835 0.016107 -0.000173 0.019858 -0.015979 7C 2pz 0.030202 -0.021737 -0.225489 0.068184 0.942085 -0.242779 7C 2px 0.068757 0.141371 -0.102973 -0.162036 0.174338 -0.226932 7C 2py 0.019916 -0.048752 0.090525 -0.045758 0.591934 -0.101204 7C 3pz 0.090378 0.042346 0.018601 -0.115710 -0.223908 0.187706 7C 3px 0.118743 0.043220 0.041445 0.311725 -0.035112 0.070082 7C 3py 0.119516 0.042781 -0.154195 0.059371 -0.129222 0.059812 7C 1dz2 0.042900 -0.042295 0.071667 -0.018124 0.054790 -0.006400 7C 1dxz 0.002630 0.020632 0.037533 0.011404 0.107424 -0.026065 7C 1dyz 0.005332 0.037748 -0.035752 0.003104 -0.021228 -0.008985 7C 1dx2y2 -0.067335 0.033046 0.036808 0.003990 -0.176006 0.110386 7C 1dxy -0.049577 -0.067176 -0.002239 0.022881 -0.075952 0.045986 7C 2dz2 -0.086177 0.007062 -0.158626 -0.074760 0.242031 -0.181711 7C 2dxz 0.157694 0.008551 -0.088713 0.160750 0.173926 -0.072634 7C 2dyz -0.058475 -0.002340 0.019541 -0.002796 0.183196 0.083505 7C 2dx2y2 -0.010154 0.054059 -0.043473 0.018085 -0.206799 0.072119 7C 2dxy 0.074093 -0.106170 0.002575 0.124221 -0.030871 0.105294 7C 1f0 -0.043618 0.052508 0.034482 -0.033294 -0.047731 0.057224 7C 1f+1 -0.004544 -0.102597 0.080133 0.022096 -0.088571 0.133540 7C 1f-1 -0.015820 -0.052708 -0.012499 0.014629 0.010084 0.017444 7C 1f+2 0.041139 -0.026887 -0.013558 0.036530 0.067053 -0.046621 7C 1f-2 0.028464 0.074252 -0.090891 0.019655 0.010714 -0.043671 7C 1f+3 0.010835 0.031644 0.113438 0.030258 -0.006216 0.102064 7C 1f-3 -0.008570 0.047556 -0.115276 0.050998 -0.058588 -0.030530 8C 1s 0.000504 0.000113 0.000723 0.000028 0.000848 -0.000551 8C 2s 0.000812 -0.000019 0.000803 0.000013 -0.001748 -0.002015 8C 3s 0.019008 0.028608 -0.014474 0.017225 0.148186 -0.056756 8C 4s -0.107529 -0.167866 0.113705 -0.078418 -0.837740 0.281056 8C 5s 0.156344 0.119530 0.127354 0.034740 0.544074 0.818920 8C 1pz 0.001792 -0.007644 0.026148 0.003135 -0.010793 0.008448 8C 1px 0.001393 -0.000514 0.006697 -0.005416 -0.007795 0.002398 8C 1py 0.000553 -0.000529 0.010290 -0.000468 0.025876 0.005108 8C 2pz 0.002703 0.131111 -0.299030 -0.022242 0.249697 -0.170296 8C 2px 0.029594 -0.001152 -0.101874 0.101741 0.163969 -0.086251 8C 2py -0.066125 -0.097493 0.000409 -0.030541 -0.479714 0.138275 8C 3pz -0.015957 -0.017681 0.032488 -0.011102 -0.012956 -0.069439 8C 3px 0.002157 0.015408 0.002586 0.033896 -0.011837 -0.055191 8C 3py 0.033006 0.023656 0.060372 0.001154 0.066527 0.205171 8C 1dz2 0.001139 0.004243 -0.016644 0.001945 0.000170 -0.012482 8C 1dxz -0.003410 0.001336 -0.002946 -0.005173 -0.002293 0.007115 8C 1dyz 0.004512 0.001410 0.011909 0.001162 0.012184 -0.012976 8C 1dx2y2 0.002691 0.011973 -0.023637 -0.003527 0.006610 -0.022989 8C 1dxy 0.002336 0.004674 -0.002250 0.010225 0.003863 -0.014529 8C 2dz2 0.000822 0.015993 0.077443 0.022156 0.041710 0.016116 8C 2dxz 0.012237 -0.060716 0.088532 -0.021596 -0.042185 0.038090 8C 2dyz 0.031973 0.029849 -0.023155 -0.007949 0.144612 -0.046337 8C 2dx2y2 0.003423 0.009433 -0.057914 -0.028146 0.118159 -0.015701 8C 2dxy 0.008725 0.028789 -0.020829 0.061789 0.088414 -0.029177 8C 1f0 -0.007976 0.011209 0.011779 -0.004690 -0.020900 0.004605 8C 1f+1 0.011050 -0.016536 0.022000 0.003856 0.002064 0.000574 8C 1f-1 0.004531 -0.013529 0.006888 0.009044 0.000041 -0.000547 8C 1f+2 -0.000205 -0.011583 -0.010092 0.018976 -0.028896 0.002157 8C 1f-2 -0.009143 0.007647 -0.004101 -0.014079 -0.014181 0.008514 8C 1f+3 -0.004529 0.025263 0.008206 0.029075 0.014057 -0.009145 8C 1f-3 -0.004913 -0.002546 0.004324 0.022603 -0.007521 0.003726 9C 1s -0.000560 -0.000756 0.000639 -0.000184 0.000549 0.000731 9C 2s -0.001013 -0.000744 0.000667 -0.000275 -0.002350 0.001179 9C 3s -0.009388 -0.020385 -0.012163 0.006696 0.156562 0.027591 9C 4s 0.083794 0.110120 0.100882 -0.027996 -0.883127 -0.100206 9C 5s -0.059583 -0.071593 0.095568 0.076541 0.499468 -0.135132 9C 1pz -0.001849 0.005155 -0.008612 -0.000163 -0.023508 -0.008889 9C 1px 0.007452 0.001642 -0.008405 0.006682 -0.003552 -0.006261 9C 1py -0.001729 -0.007848 0.025739 -0.001340 -0.020638 0.021059 9C 2pz -0.033547 -0.084582 -0.016072 0.045865 0.483534 0.085306 9C 2px -0.123710 0.015556 0.061429 -0.089930 0.076299 0.049030 9C 2py -0.034497 0.070230 -0.301133 0.012951 0.365448 -0.164938 9C 3pz 0.021369 0.027671 -0.045655 0.001719 -0.037080 0.045692 9C 3px 0.031304 -0.020359 -0.025817 -0.035592 -0.010462 0.007706 9C 3py 0.005886 -0.012909 0.033737 -0.014177 -0.026602 0.029154 9C 1dz2 -0.005785 -0.004952 0.023314 -0.008474 -0.010201 0.012163 9C 1dxz 0.013628 -0.005677 0.017218 0.005346 -0.006650 0.014855 9C 1dyz 0.005329 0.009074 -0.009744 -0.000252 -0.009284 -0.019878 9C 1dx2y2 0.000007 -0.004246 0.007252 0.000080 0.002384 0.012599 9C 1dxy 0.008923 -0.001927 -0.003223 0.004589 -0.001570 -0.000323 9C 2dz2 -0.015778 0.002284 -0.005537 -0.031551 -0.117134 -0.039548 9C 2dxz 0.043872 -0.003526 0.043613 0.049770 -0.065161 0.038968 9C 2dyz 0.022024 0.004490 0.049578 -0.012914 -0.171994 0.010627 9C 2dx2y2 0.012335 0.011391 -0.103745 0.018174 0.069593 -0.080946 9C 2dxy 0.038171 0.056595 -0.046532 0.035920 -0.030235 -0.027241 9C 1f0 0.015395 0.012901 0.002040 0.022309 0.003280 0.012960 9C 1f+1 -0.018756 -0.016716 0.000459 -0.018453 0.004639 -0.005283 9C 1f-1 0.005761 -0.018337 0.000010 0.006583 0.036600 0.008402 9C 1f+2 -0.005453 -0.000184 -0.004154 -0.014612 -0.012377 -0.011191 9C 1f-2 -0.024852 0.006354 0.009773 -0.024533 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-0.019269 0.058345 30O 2pz 0.063588 -0.056959 0.126968 -0.097781 -0.204694 0.262354 30O 2px -0.105912 -0.004152 0.022646 0.035863 0.331779 -0.396283 30O 2py -0.150702 -0.048440 0.065113 0.123417 0.191294 -0.356721 30O 3pz -0.027363 -0.007542 -0.105745 0.092739 -0.121917 0.231203 30O 3px -0.110405 -0.057350 -0.038754 0.392052 0.077610 -0.042224 30O 3py -0.030508 -0.079278 -0.044239 -0.214322 0.152139 -0.225980 30O 1dz2 0.057081 0.106564 0.213310 0.207296 -0.021703 -0.032685 30O 1dxz 0.118945 0.243806 0.184826 -0.039461 0.029632 -0.075313 30O 1dyz -0.044379 -0.134131 -0.136949 0.074705 -0.125763 0.121164 30O 1dx2y2 0.070000 0.156020 0.184402 -0.272682 0.003091 -0.113910 30O 1dxy 0.035699 0.123795 0.077805 0.202348 0.002741 -0.035502 30O 2dz2 -0.000706 -0.048343 -0.204322 -0.139872 -0.006892 0.071992 30O 2dxz -0.056075 -0.186061 -0.091137 -0.009639 -0.128677 0.185990 30O 2dyz 0.048593 0.087922 0.111648 -0.102115 -0.001754 0.023441 30O 2dx2y2 -0.054900 -0.088777 -0.135677 0.168015 0.019411 0.050529 30O 2dxy -0.088862 -0.100755 -0.017352 -0.091564 0.116447 -0.148879 30O 1f0 -0.020138 0.014677 0.075044 0.014373 0.055929 -0.083252 30O 1f+1 0.045893 0.064643 -0.071334 -0.001155 0.037369 -0.025474 30O 1f-1 0.031221 0.025876 -0.125904 0.002649 0.017561 0.015549 30O 1f+2 -0.030597 -0.062326 -0.003661 -0.020473 -0.017563 0.005370 30O 1f-2 0.024738 0.008777 0.015952 -0.034842 -0.118140 0.134953 30O 1f+3 -0.041777 -0.027341 0.071965 -0.001181 0.077427 -0.124059 30O 1f-3 0.042164 0.033439 0.033326 -0.032723 -0.063597 0.054616 31O 1s 0.000044 0.000509 0.000055 0.001784 0.002770 0.002703 31O 2s -0.001007 0.001603 0.000186 0.004398 0.011472 0.013367 31O 3s 0.039545 -0.016262 -0.000779 -0.019256 -0.190772 -0.262759 31O 4s -0.153944 0.033822 -0.017796 -0.007362 0.556529 0.855904 31O 5s -0.186752 0.074039 -0.058463 -0.321010 0.312926 0.141473 31O 1pz 0.007897 0.015304 0.029890 0.004329 -0.022448 -0.038412 31O 1px -0.008464 0.006315 0.006798 0.011280 0.045153 0.048949 31O 1py -0.024910 0.018110 0.020561 -0.006760 0.014655 0.060059 31O 2pz -0.068546 -0.049991 -0.125804 -0.096445 0.174483 0.275049 31O 2px 0.102759 -0.014241 -0.021905 0.033899 -0.294375 -0.416760 31O 2py 0.141825 -0.061918 -0.064032 0.121824 -0.161211 -0.370205 31O 3pz 0.026838 -0.005708 0.106965 0.093940 0.109651 0.238755 31O 3px 0.103328 -0.073547 0.039382 0.390782 -0.074597 -0.045094 31O 3py 0.024540 -0.078658 0.044840 -0.214841 -0.127386 -0.237188 31O 1dz2 0.055964 -0.106211 0.216000 -0.207701 -0.010414 0.028795 31O 1dxz 0.106871 -0.244743 0.188410 0.041054 0.039664 0.076966 31O 1dyz -0.037800 0.130162 -0.137435 -0.075417 -0.122481 -0.129775 31O 1dx2y2 0.063345 -0.156402 0.185291 0.273262 0.003004 0.116325 31O 1dxy 0.030049 -0.124059 0.080886 -0.201016 0.009696 0.034804 31O 2dz2 -0.004597 0.045925 -0.205287 0.140055 -0.013107 -0.071320 31O 2dxz -0.045659 0.183788 -0.094177 0.007903 -0.121419 -0.193630 31O 2dyz 0.044532 -0.087668 0.111966 0.102018 0.006723 -0.022754 31O 2dx2y2 -0.051747 0.089640 -0.136092 -0.168237 0.015634 -0.050856 31O 2dxy -0.081089 0.106440 -0.019964 0.091540 0.097156 0.157258 31O 1f0 0.017316 0.012484 -0.074952 0.013919 -0.052460 -0.087067 31O 1f+1 -0.037420 0.065415 0.069796 -0.001575 -0.032462 -0.027605 31O 1f-1 -0.023830 0.028311 0.124660 0.002602 -0.014122 0.014744 31O 1f+2 0.026147 -0.063436 0.004964 -0.020282 0.018312 0.006058 31O 1f-2 -0.024055 0.011364 -0.015659 -0.033908 0.104858 0.142434 31O 1f+3 0.036418 -0.031872 -0.071015 -0.001798 -0.069645 -0.129570 31O 1f-3 -0.039920 0.035635 -0.033982 -0.032527 0.055969 0.058435 32O 1s 0.001824 -0.002626 0.000156 -0.000126 -0.000681 0.000581 32O 2s 0.006906 -0.009812 0.000503 -0.000475 -0.004003 0.001991 32O 3s -0.107113 0.154406 -0.006376 0.008542 0.099901 -0.033910 32O 4s 0.263468 -0.375280 0.019400 -0.016973 -0.083069 0.042706 32O 5s 0.022168 -0.077812 -0.028463 -0.032453 -1.202490 0.229528 32O 1pz -0.017485 0.008409 -0.000072 -0.001252 0.010464 0.003148 32O 1px 0.015302 -0.023320 -0.000312 -0.001134 -0.021354 -0.001800 32O 1py -0.027790 0.035817 -0.000548 0.002071 0.049435 -0.010530 32O 2pz 0.073935 -0.051888 0.000334 -0.008831 -0.093798 -0.006308 32O 2px -0.094363 0.145774 0.001002 0.007510 0.234730 -0.036854 32O 2py 0.149354 -0.200980 0.003933 -0.011752 -0.260866 0.045516 32O 3pz -0.107758 -0.026636 0.005414 -0.019400 0.174696 -0.082879 32O 3px -0.123289 0.079598 -0.019063 -0.020179 -0.460607 0.099250 32O 3py -0.017225 -0.021655 0.000530 -0.006214 -0.028921 0.052825 32O 1dz2 0.011722 -0.255116 0.012386 -0.000200 -0.077783 -0.099696 32O 1dxz 0.473992 -0.171796 0.004507 -0.015299 -0.299363 0.052324 32O 1dyz 0.147507 0.161526 -0.009822 -0.028142 -0.007513 0.149373 32O 1dx2y2 0.187805 -0.083956 0.017428 0.010784 0.621541 -0.129523 32O 1dxy 0.561344 -0.421833 0.024202 0.009023 0.038806 -0.243141 32O 2dz2 0.003035 0.153566 -0.010143 -0.006581 -0.030531 0.103626 32O 2dxz -0.330624 0.098961 -0.004595 0.008919 0.154327 -0.008740 32O 2dyz -0.092026 -0.128958 0.007594 0.015076 -0.018813 -0.114198 32O 2dx2y2 -0.136360 0.061274 -0.012503 -0.007166 -0.452190 0.097480 32O 2dxy -0.423931 0.348477 -0.017520 -0.003840 0.049636 0.155765 32O 1f0 0.042031 -0.036016 -0.003319 -0.008808 -0.142878 0.045377 32O 1f+1 -0.056804 0.017965 0.001165 0.000369 0.092954 -0.036347 32O 1f-1 0.035648 -0.043163 -0.000356 -0.003059 -0.090568 0.035067 32O 1f+2 0.049225 0.050271 -0.000422 0.003190 0.108938 -0.009936 32O 1f-2 -0.037932 -0.008212 -0.002113 -0.005757 -0.025249 0.016836 32O 1f+3 -0.105257 0.067355 -0.004250 0.001149 0.030672 0.005681 32O 1f-3 -0.020472 0.046953 0.000574 0.005659 0.082567 -0.022318 33O 1s 0.000594 -0.000673 -0.000016 -0.002191 0.002666 -0.000813 33O 2s 0.002089 -0.002202 0.000033 -0.006463 0.011628 -0.004030 33O 3s -0.040209 0.025630 -0.001220 0.062068 -0.198700 0.083008 33O 4s 0.150887 -0.064564 -0.009754 -0.135151 0.565406 -0.298464 33O 5s 0.192593 -0.038366 -0.030788 0.295986 0.382792 0.064436 33O 1pz -0.003872 0.016601 -0.020796 0.003787 -0.036796 0.012306 33O 1px 0.009765 0.008452 -0.011646 -0.017192 0.051853 -0.018310 33O 1py 0.002328 -0.027059 0.029783 -0.007232 0.003095 0.021457 33O 2pz 0.086973 -0.070923 0.069539 0.062007 0.255554 -0.094921 33O 2px -0.107382 -0.027036 0.046489 0.016737 -0.337437 0.167950 33O 2py 0.009332 0.102573 -0.118494 0.057165 0.010105 -0.095549 33O 3pz -0.197728 -0.100009 -0.040983 -0.226790 0.169212 -0.183798 33O 3px -0.009435 0.032777 -0.031482 -0.301605 -0.141031 -0.083976 33O 3py -0.109356 0.049342 0.111972 -0.289896 0.034686 0.059695 33O 1dz2 0.114146 -0.037841 -0.233739 0.172528 0.087156 -0.201172 33O 1dxz 0.005171 -0.072241 -0.154888 -0.079478 0.037210 -0.183652 33O 1dyz -0.000712 0.011571 0.108764 -0.156834 0.058133 0.064377 33O 1dx2y2 -0.022630 -0.094003 -0.227047 -0.140905 0.087789 -0.348203 33O 1dxy -0.098211 0.105169 0.037080 -0.319367 -0.016727 0.061967 33O 2dz2 -0.061366 -0.033229 0.203952 -0.095393 -0.036921 0.173515 33O 2dxz -0.040371 0.071397 0.089528 0.030534 -0.183432 0.191090 33O 2dyz 0.008629 0.031766 -0.111046 0.128993 -0.019965 -0.065473 33O 2dx2y2 0.027341 0.079116 0.145753 0.091753 0.026384 0.189063 33O 2dxy 0.048642 -0.125877 0.021166 0.198778 -0.012722 -0.008179 33O 1f0 -0.011406 -0.086508 0.129122 -0.024867 -0.052866 0.095283 33O 1f+1 -0.026856 0.098843 -0.059947 0.012556 -0.113300 0.003656 33O 1f-1 0.003491 0.019778 -0.032233 -0.003139 0.003552 -0.026879 33O 1f+2 0.011225 -0.019595 0.020360 0.019877 0.121228 -0.027777 33O 1f-2 -0.015415 -0.102016 0.078763 0.002633 -0.042180 0.049887 33O 1f+3 -0.012602 0.009618 0.056210 0.008140 0.021565 0.053778 33O 1f-3 -0.016424 -0.077123 0.025903 0.013420 -0.035355 0.013272 34O 1s -0.000709 0.000699 0.000026 -0.002381 0.002372 0.002058 34O 2s -0.003041 0.002131 -0.000013 -0.007453 0.010341 0.010807 34O 3s 0.054879 -0.019588 0.002166 0.083058 -0.173975 -0.226847 34O 4s -0.150857 0.038158 -0.021240 -0.208135 0.479180 0.771577 34O 5s -0.161421 -0.076338 -0.064106 0.295158 0.277693 -0.053304 34O 1pz 0.007427 -0.027359 0.029870 -0.004135 0.007008 -0.006123 34O 1px 0.020658 -0.006270 0.005769 0.022881 -0.058592 -0.061584 34O 1py -0.004642 -0.016414 0.021489 0.004261 0.001741 0.036435 34O 2pz -0.031842 0.104054 -0.117084 0.034645 -0.036019 -0.017103 34O 2px -0.141479 0.002189 -0.036241 -0.034099 0.358083 0.523849 34O 2py 0.024104 0.069348 -0.074153 -0.059715 -0.037142 -0.171855 34O 3pz -0.061105 0.078361 0.117578 -0.280753 0.049433 0.147560 34O 3px -0.132618 0.098594 0.013409 0.109128 0.147840 0.262259 34O 3py -0.031775 0.000966 0.037917 0.377338 -0.107498 -0.148465 34O 1dz2 -0.080456 0.147098 0.309465 0.080830 0.017697 0.102737 34O 1dxz 0.003447 -0.049006 0.058775 0.209873 -0.014816 -0.019926 34O 1dyz 0.041457 0.003771 -0.144887 0.282950 -0.093026 -0.093171 34O 1dx2y2 -0.048916 0.056516 0.182186 0.008024 0.018486 0.140133 34O 1dxy 0.033091 -0.071173 -0.031735 -0.208234 -0.041323 -0.060147 34O 2dz2 0.086132 -0.102236 -0.209193 -0.058421 -0.091875 -0.191513 34O 2dxz -0.028578 0.103330 -0.098652 -0.127460 -0.000718 -0.021093 34O 2dyz -0.023917 -0.016743 0.115344 -0.197120 0.067999 0.083729 34O 2dx2y2 -0.030644 -0.013837 -0.145871 -0.017410 0.111955 0.095388 34O 2dxy -0.022453 0.095284 -0.017529 0.108206 -0.029387 -0.043795 34O 1f0 0.044282 -0.087002 0.069314 0.023664 0.001707 0.007658 34O 1f+1 0.046309 -0.017603 -0.073267 -0.005182 -0.097284 -0.119580 34O 1f-1 -0.000628 -0.032212 0.035490 -0.002974 0.021008 0.031762 34O 1f+2 -0.048796 0.103843 -0.062540 -0.021158 0.015623 0.016648 34O 1f-2 0.017886 -0.066014 0.069358 0.004637 0.020011 0.035187 34O 1f+3 0.051736 -0.072040 0.105834 -0.007227 -0.089093 -0.058935 34O 1f-3 -0.002237 -0.056175 0.023928 -0.018640 0.097509 0.112480 35O 1s -0.000468 0.000127 0.000130 0.002122 0.002835 -0.000907 35O 2s 0.000405 0.000573 0.000467 0.005869 0.012029 -0.005082 35O 3s -0.028243 -0.016580 -0.005218 -0.046866 -0.202392 0.110635 35O 4s 0.051460 0.077648 -0.007115 0.084382 0.588789 -0.385365 35O 5s 0.025833 0.085567 -0.040023 -0.294466 0.314579 -0.239621 35O 1pz -0.026711 -0.008054 -0.017288 0.010380 0.003700 0.001394 35O 1px -0.033535 -0.007393 -0.013520 -0.012336 -0.055910 0.024663 35O 1py -0.028737 0.019529 0.029505 -0.001691 -0.021524 0.035641 35O 2pz 0.070846 0.035560 0.057199 -0.080993 0.004466 -0.015242 35O 2px 0.122808 0.073082 0.043511 -0.044543 0.378039 -0.236655 35O 2py 0.092399 -0.038170 -0.122014 -0.050939 0.165269 -0.221976 35O 3pz 0.088806 0.007489 -0.038105 0.389546 0.088580 -0.060206 35O 3px 0.134277 -0.001829 -0.045140 -0.196553 0.173854 -0.228858 35O 3py 0.136144 -0.072490 0.111831 0.152011 0.122337 0.054038 35O 1dz2 -0.008642 0.277596 -0.288270 0.157829 0.090786 -0.292800 35O 1dxz -0.102301 0.020728 -0.084594 -0.315326 -0.003811 -0.105103 35O 1dyz -0.012631 -0.167014 0.175419 0.112384 0.063042 0.207482 35O 1dx2y2 0.067326 0.062992 -0.136093 0.175550 0.046810 -0.087526 35O 1dxy -0.014106 0.175338 -0.091119 -0.029440 0.073245 -0.162346 35O 2dz2 -0.036533 -0.190502 0.203396 -0.093338 -0.151433 0.271177 35O 2dxz 0.056393 0.007887 0.090797 0.177137 0.030584 0.066554 35O 2dyz 0.000979 0.122243 -0.113712 -0.095776 -0.028365 -0.156442 35O 2dx2y2 0.000682 -0.011877 0.146238 -0.136162 0.051782 0.041797 35O 2dxy 0.054952 -0.128349 0.019337 -0.011479 0.075977 -0.006413 35O 1f0 -0.017016 -0.014792 -0.019645 -0.005642 -0.040420 0.012535 35O 1f+1 -0.041402 -0.031497 0.074265 0.013626 -0.091609 0.104667 35O 1f-1 -0.019885 0.013139 0.053873 0.005741 -0.058165 0.066599 35O 1f+2 0.006657 0.017808 0.090489 -0.003662 0.045410 0.024245 35O 1f-2 0.028296 0.035280 -0.009820 0.013008 0.038351 -0.048179 35O 1f+3 0.002257 -0.063151 -0.118553 0.036585 0.013196 -0.076966 35O 1f-3 -0.068743 0.057928 -0.034523 0.025577 -0.112366 0.031503 684 685 686 687 688 689 6.54009 6.55747 6.58325 6.58684 6.59111 6.61752 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000229 0.003409 0.000482 0.000338 0.000301 -0.014501 0Cu 2s -0.000338 0.004750 0.001097 0.000529 0.000611 -0.025758 0Cu 3s -0.003736 0.055161 0.008484 0.005552 0.005166 -0.243250 0Cu 4s 0.005155 -0.083030 -0.017578 -0.010228 -0.010660 0.463100 0Cu 5s 0.018436 -0.022007 -0.077234 0.019818 0.024988 -1.398888 0Cu 6s -0.053382 0.436356 0.086969 0.014059 0.003828 0.155775 0Cu 1pz 0.010209 0.004529 0.000512 -0.000040 -0.001986 0.002917 0Cu 1px 0.003637 -0.006450 -0.001678 -0.000166 -0.001245 -0.011006 0Cu 1py 0.002656 -0.004985 -0.001841 -0.002422 -0.000031 -0.000906 0Cu 2pz -0.045191 -0.020812 -0.002262 0.000488 0.011002 -0.013399 0Cu 2px -0.016387 0.030752 0.007732 0.000210 0.006302 0.049807 0Cu 2py -0.012079 0.021985 0.008982 0.012814 0.000035 0.004524 0Cu 3pz 0.117296 0.059480 0.005429 -0.004606 -0.056803 0.040048 0Cu 3px 0.044386 -0.095844 -0.021904 0.005337 -0.026074 -0.139871 0Cu 3py 0.035100 -0.054491 -0.034080 -0.059915 0.001157 -0.017184 0Cu 1dz2 0.011050 -0.016109 0.025631 -0.009647 0.023565 0.026536 0Cu 1dxz -0.007874 -0.028819 0.006087 -0.011522 -0.038141 0.035606 0Cu 1dyz 0.006022 -0.006904 -0.006818 0.016623 -0.005345 0.008047 0Cu 1dx2y2 -0.006773 0.039748 0.028312 0.006219 -0.013353 -0.054613 0Cu 1dxy -0.004986 0.023781 -0.010190 -0.038116 0.000035 -0.025530 0Cu 2dz2 -0.030386 0.051068 -0.076329 0.028890 -0.067377 -0.072896 0Cu 2dxz 0.019148 0.088378 -0.018279 0.033374 0.109888 -0.098725 0Cu 2dyz -0.016648 0.020255 0.019637 -0.048151 0.017089 -0.022030 0Cu 2dx2y2 0.019758 -0.122599 -0.083545 -0.016794 0.038691 0.150429 0Cu 2dxy 0.012844 -0.068716 0.029208 0.110765 0.000374 0.069339 0Cu 3dz2 0.073362 -0.138476 0.168071 -0.061820 0.154597 0.139230 0Cu 3dxz -0.042110 -0.228836 0.038738 -0.073931 -0.256071 0.192197 0Cu 3dyz 0.040027 -0.048236 -0.026262 0.104798 -0.052295 0.043488 0Cu 3dx2y2 -0.047399 0.314876 0.178419 0.046060 -0.093280 -0.287613 0Cu 3dxy -0.023418 0.162646 -0.071761 -0.263083 -0.005459 -0.128431 0Cu 4pz -0.387833 -0.247631 -0.010997 0.059570 0.739918 -0.208751 0Cu 4px -0.158567 0.454747 0.094998 -0.109326 0.273542 0.627302 0Cu 4py -0.165847 0.147484 0.348568 0.721402 -0.027779 0.111061 0Cu 4dz2 0.030281 -0.119812 0.023054 -0.040309 0.133122 0.062665 0Cu 4dxz -0.020248 -0.242698 -0.057750 -0.074435 -0.251562 0.121013 0Cu 4dyz -0.128942 -0.060518 -0.068648 0.120915 -0.109900 0.008049 0Cu 4dx2y2 -0.100927 0.372934 0.237181 0.067681 -0.089583 -0.196150 0Cu 4dxy -0.102840 0.125118 -0.038711 -0.249988 -0.032151 -0.103433 0Cu 1f0 -0.023552 0.003178 0.022511 0.022433 -0.019235 -0.000238 0Cu 1f+1 -0.041908 -0.012937 -0.007969 0.006261 -0.005619 0.001032 0Cu 1f-1 0.001837 -0.003223 0.010980 0.034802 0.032993 0.000025 0Cu 1f+2 0.023040 -0.014155 -0.003627 0.013607 -0.036832 0.006637 0Cu 1f-2 -0.001554 -0.000287 0.011534 0.024045 -0.001135 0.000956 0Cu 1f+3 0.004354 -0.018764 -0.001095 -0.011285 0.016108 0.001675 0Cu 1f-3 -0.017260 0.003569 -0.003592 -0.005197 -0.004917 0.000430 1Cu 1s 0.000019 -0.003423 0.000491 0.000359 0.000371 0.014491 1Cu 2s -0.000079 -0.004774 0.001114 0.000572 0.000717 0.025749 1Cu 3s 0.000152 -0.055396 0.008639 0.005915 0.006321 0.243099 1Cu 4s 0.001973 0.083446 -0.017898 -0.011002 -0.012542 -0.462911 1Cu 5s -0.013334 0.022202 -0.075988 0.023000 0.026123 1.399121 1Cu 6s 0.036539 -0.436402 0.086134 0.010788 0.008028 -0.156224 1Cu 1pz 0.010459 0.004643 -0.000658 -0.000124 0.001820 0.002896 1Cu 1px 0.003048 -0.006413 0.001606 0.000030 0.001343 -0.011011 1Cu 1py 0.002493 -0.005004 0.001825 0.002397 -0.000120 -0.000910 1Cu 2pz -0.046348 -0.021333 0.002895 0.000218 -0.010286 -0.013309 1Cu 2px -0.013644 0.030576 -0.007407 0.000397 -0.006765 0.049837 1Cu 2py -0.011378 0.022078 -0.008915 -0.012705 0.000605 0.004552 1Cu 3pz 0.120724 0.061058 -0.006904 0.003062 0.055222 0.039842 1Cu 3px 0.036207 -0.095260 0.021063 -0.006905 0.027522 -0.139989 1Cu 3py 0.033577 -0.054821 0.033926 0.059663 -0.002463 -0.017394 1Cu 1dz2 -0.009936 0.016174 0.025669 -0.009606 0.023200 -0.026506 1Cu 1dxz 0.008866 0.028648 0.006053 -0.011489 -0.038367 -0.035605 1Cu 1dyz -0.005745 0.006661 -0.006800 0.016703 -0.005502 -0.008194 1Cu 1dx2y2 0.005764 -0.039829 0.028281 0.006230 -0.012761 0.054473 1Cu 1dxy 0.003628 -0.023899 -0.010192 -0.038020 0.000371 0.025652 1Cu 2dz2 0.027143 -0.051256 -0.076388 0.028720 -0.066304 0.072796 1Cu 2dxz -0.022062 -0.087827 -0.018203 0.033293 0.110702 0.098706 1Cu 2dyz 0.015901 -0.019559 0.019772 -0.048414 0.017560 0.022464 1Cu 2dx2y2 -0.016804 0.122818 -0.083400 -0.016781 0.036863 -0.149996 1Cu 2dxy -0.009146 0.069031 0.029286 0.110505 -0.000522 -0.069700 1Cu 3dz2 -0.066877 0.139125 0.167798 -0.061303 0.151726 -0.138858 1Cu 3dxz 0.047663 0.227057 0.038748 -0.073680 -0.258538 -0.192024 1Cu 3dyz -0.038581 0.046757 -0.027800 0.105486 -0.053977 -0.044260 1Cu 3dx2y2 0.042133 -0.315397 0.177767 0.045756 -0.088622 0.286514 1Cu 3dxy 0.016944 -0.163043 -0.072420 -0.262606 -0.003856 0.129450 1Cu 4pz -0.405514 -0.260087 0.014125 -0.058392 -0.737244 -0.207760 1Cu 4px -0.117954 0.450019 -0.092516 0.114235 -0.280572 0.627608 1Cu 4py -0.162650 0.151132 -0.347748 -0.720445 0.029116 0.114527 1Cu 4dz2 -0.019843 0.120520 0.024991 -0.039463 0.132322 -0.062156 1Cu 4dxz 0.038413 0.241817 -0.059176 -0.075529 -0.253826 -0.120667 1Cu 4dyz 0.131251 0.057413 -0.069242 0.117564 -0.110550 -0.009276 1Cu 4dx2y2 0.072986 -0.375308 0.236094 0.065840 -0.084768 0.194006 1Cu 4dxy 0.090167 -0.127499 -0.039149 -0.250253 -0.030154 0.103882 1Cu 1f0 -0.022530 0.003631 -0.022295 -0.022259 0.018868 -0.000087 1Cu 1f+1 -0.042875 -0.012612 0.007948 -0.006272 0.005423 0.000916 1Cu 1f-1 0.001100 -0.003453 -0.011135 -0.035166 -0.033745 0.000193 1Cu 1f+2 0.021199 -0.013891 0.003787 -0.013305 0.037427 0.006722 1Cu 1f-2 -0.002426 -0.000464 -0.011562 -0.024124 0.000722 0.001077 1Cu 1f+3 0.002050 -0.018854 0.000959 0.011061 -0.016014 0.001524 1Cu 1f-3 -0.018186 0.003562 0.003627 0.005197 0.005164 0.000426 2C 1s -0.000563 0.000142 0.000107 0.000060 0.000007 0.000038 2C 2s -0.001873 0.000227 0.000019 0.000008 0.000136 0.000056 2C 3s -0.065547 -0.007463 -0.002180 0.007418 -0.012350 -0.002654 2C 4s 0.327893 0.038224 0.013358 -0.045440 0.058524 0.009384 2C 5s 0.822975 0.075005 0.194383 -0.094886 -0.057770 -0.033315 2C 1pz 0.002785 -0.000010 0.008409 -0.002533 -0.001668 -0.000361 2C 1px 0.001165 0.005710 0.005901 -0.001603 0.001526 0.000645 2C 1py -0.009833 -0.005178 -0.013178 0.007104 0.000380 0.000803 2C 2pz 0.168456 0.017141 -0.050660 -0.000195 0.040300 0.010455 2C 2px 0.042294 -0.062061 -0.041800 0.011401 -0.035309 -0.012067 2C 2py 0.213086 0.045320 0.108461 -0.064973 -0.000166 -0.007855 2C 3pz 0.203463 0.027936 0.042876 -0.031530 -0.014138 -0.011498 2C 3px 0.058261 -0.008514 0.022122 0.014379 0.031668 0.025070 2C 3py 0.078555 0.006268 0.000500 -0.000160 0.006826 -0.001003 2C 1dz2 0.023230 0.009593 0.012496 -0.004435 0.001025 -0.001738 2C 1dxz 0.016881 -0.004181 0.007114 -0.006300 -0.001144 0.002398 2C 1dyz 0.017794 -0.002098 -0.006411 0.000473 0.001013 -0.000146 2C 1dx2y2 -0.003929 0.003104 0.002175 -0.004367 -0.000871 -0.001831 2C 1dxy 0.005682 -0.006772 -0.000192 0.004525 -0.000202 0.004525 2C 2dz2 0.010383 0.020590 -0.034186 0.012866 0.006939 -0.000109 2C 2dxz 0.028328 -0.035658 -0.006925 -0.004185 -0.000875 0.004572 2C 2dyz 0.066101 0.008833 0.010976 -0.005438 0.003250 -0.003576 2C 2dx2y2 -0.036824 -0.024209 -0.040193 0.032795 -0.009596 -0.002533 2C 2dxy 0.008684 -0.041356 -0.030474 -0.015777 0.018600 0.015091 2C 1f0 -0.002144 0.019262 0.000697 0.009715 0.002347 0.000463 2C 1f+1 0.010793 -0.019379 -0.006778 -0.006280 -0.000737 -0.000113 2C 1f-1 0.008330 0.006079 -0.001907 -0.002976 0.005333 0.000703 2C 1f+2 -0.002584 -0.007198 -0.003391 -0.005071 -0.004008 -0.001888 2C 1f-2 0.009697 -0.021612 -0.001892 -0.001683 -0.005611 -0.000276 2C 1f+3 0.006311 -0.006167 0.000242 -0.000732 -0.009777 -0.002886 2C 1f-3 -0.000724 0.000236 -0.000545 0.000120 -0.002321 -0.001235 3C 1s -0.000706 -0.000264 0.000166 0.000137 0.000052 0.000010 3C 2s -0.001120 -0.000716 -0.000552 0.000438 -0.000319 -0.000207 3C 3s -0.027511 -0.013000 0.046324 -0.017646 0.027963 0.022941 3C 4s 0.105317 0.071810 -0.270431 0.089490 -0.142558 -0.113913 3C 5s 0.118068 0.251269 -0.116186 -0.026637 0.127940 0.013759 3C 1pz 0.020525 -0.001867 0.018659 -0.006255 0.001113 0.001523 3C 1px 0.005168 0.005368 0.004639 -0.004112 0.001652 0.001257 3C 1py 0.011150 0.001594 0.001435 -0.002515 -0.002828 -0.002348 3C 2pz -0.151165 0.063799 -0.207434 0.048350 -0.035974 -0.033594 3C 2px -0.048893 -0.049669 -0.066711 0.070529 -0.029418 -0.033286 3C 2py -0.109374 -0.069058 0.089932 -0.008092 0.069676 0.056232 3C 3pz 0.023221 0.019551 -0.002140 0.003299 -0.003855 -0.008181 3C 3px 0.022660 -0.001051 -0.020971 -0.031937 0.023157 0.026487 3C 3py -0.035293 -0.058726 0.048054 -0.013619 -0.009308 0.016994 3C 1dz2 0.015737 0.002680 0.008932 -0.003886 -0.002226 -0.002216 3C 1dxz 0.008099 -0.002379 0.001481 0.000171 0.002905 0.002211 3C 1dyz -0.020135 -0.009015 -0.003853 0.003364 0.001853 0.003419 3C 1dx2y2 0.012247 -0.010503 0.014344 -0.004338 0.001520 0.004037 3C 1dxy -0.002369 0.003995 0.001322 -0.002581 0.005304 0.000048 3C 2dz2 -0.077249 0.005590 -0.038145 0.028751 0.022507 -0.002490 3C 2dxz -0.059645 -0.014125 -0.054075 0.005456 -0.028195 0.002121 3C 2dyz -0.008550 -0.033050 0.048299 -0.015492 0.017428 0.019300 3C 2dx2y2 0.017312 -0.037452 0.030049 -0.004790 0.005606 0.019188 3C 2dxy -0.000965 0.039475 0.018761 -0.014233 0.015380 0.007673 3C 1f0 0.005138 -0.000233 0.004358 -0.007729 0.001361 0.004046 3C 1f+1 0.016864 0.000991 0.002745 0.005665 0.000534 -0.002097 3C 1f-1 0.005147 -0.009724 0.005950 0.002466 0.000186 -0.000233 3C 1f+2 -0.013384 -0.019997 0.011673 0.005378 0.000659 0.001773 3C 1f-2 -0.006227 0.013684 0.000851 -0.005062 0.001588 0.000763 3C 1f+3 0.009492 -0.019617 0.001034 0.004002 -0.015741 -0.004103 3C 1f-3 -0.000273 -0.023403 0.002031 0.006143 -0.005247 -0.000761 4C 1s 0.028402 -0.000801 0.003531 -0.000025 0.001201 0.000711 4C 2s 0.042313 -0.001354 0.006071 0.000167 0.002175 0.001190 4C 3s 0.124209 0.000004 -0.007170 -0.017340 0.004768 -0.000674 4C 4s -2.003882 0.048769 -0.189035 0.075517 -0.102530 -0.047587 4C 5s -0.400322 -0.005313 0.046939 0.005951 0.052902 0.011694 4C 1pz -0.074734 0.018594 -0.008484 0.016374 0.013722 0.010520 4C 1px -0.019087 -0.059901 -0.024430 -0.039612 -0.060329 -0.040791 4C 1py -0.051210 -0.011006 -0.006352 -0.008716 -0.015815 -0.009009 4C 2pz -0.349218 0.199288 -0.069428 0.085574 0.132388 -0.057163 4C 2px 0.079680 -0.436956 -0.119783 -0.262271 -0.403476 0.158445 4C 2py -0.236929 -0.073462 -0.005862 -0.084247 -0.078200 0.025019 4C 3pz 0.601453 0.053159 0.179629 -0.077342 -0.004229 0.006943 4C 3px 0.093263 0.059954 0.050672 0.016594 0.033989 -0.024733 4C 3py 0.445836 0.084720 0.174555 -0.061528 0.009100 -0.012760 4C 1dz2 0.103978 0.028057 0.026749 0.030398 0.034680 0.013339 4C 1dxz 0.158141 -0.039410 -0.003133 -0.056944 -0.049837 -0.018179 4C 1dyz -0.019603 -0.003867 -0.008665 -0.004471 0.006338 0.001256 4C 1dx2y2 -0.217315 0.006323 -0.033381 -0.010431 -0.003812 -0.005974 4C 1dxy -0.105296 -0.023072 -0.022500 -0.018157 -0.065520 -0.019586 4C 2dz2 -0.050703 0.070397 -0.101849 0.111847 0.051599 -0.036803 4C 2dxz 0.176956 -0.202064 -0.089278 -0.048214 -0.091122 0.082692 4C 2dyz -0.100236 0.013313 0.066518 -0.028262 -0.006238 -0.001846 4C 2dx2y2 -0.257348 -0.025986 -0.102973 0.021315 -0.000782 0.006369 4C 2dxy -0.098243 -0.114753 -0.021347 -0.030698 -0.098319 0.045066 4C 1f0 0.064315 -0.044510 -0.020348 0.022193 -0.019134 0.001308 4C 1f+1 0.104100 0.007935 -0.011837 -0.005950 0.018243 0.003331 4C 1f-1 0.069371 -0.000321 0.001679 0.004974 0.030089 0.009474 4C 1f+2 -0.141136 0.036298 -0.025841 0.029291 0.039751 0.007764 4C 1f-2 0.033104 0.045044 -0.001168 -0.010686 -0.030264 -0.012037 4C 1f+3 -0.055798 0.032655 0.008234 0.044257 0.018762 0.006013 4C 1f-3 0.136349 0.046322 0.043402 0.018713 0.037623 0.009577 5C 1s 0.010459 0.009734 0.004043 -0.000544 0.000101 -0.001703 5C 2s 0.015139 0.015137 0.006785 -0.000756 0.000312 -0.002602 5C 3s 0.058349 0.031845 -0.045369 0.002119 -0.034754 -0.031450 5C 4s -0.756182 -0.671757 -0.022262 0.011159 0.159128 0.260752 5C 5s -0.059537 -0.142103 -0.020752 0.055309 -0.080101 0.012879 5C 1pz -0.016587 0.001840 -0.011348 -0.015971 0.017295 0.017500 5C 1px 0.006815 -0.063847 0.023299 0.051114 -0.045205 -0.038124 5C 1py 0.020612 0.016723 -0.001941 0.014446 -0.013231 -0.015779 5C 2pz -0.049653 0.064336 -0.241221 -0.054410 0.058329 -0.051477 5C 2px -0.047225 -0.512337 0.073615 0.398766 -0.306048 0.131129 5C 2py 0.264328 0.034801 0.230259 0.031032 -0.001768 0.034503 5C 3pz 0.031099 0.073178 -0.105690 0.050019 0.007551 -0.004631 5C 3px 0.013986 0.123725 -0.086147 -0.013931 0.049681 -0.049958 5C 3py -0.179539 -0.127987 0.117647 -0.049389 -0.015536 0.012023 5C 1dz2 0.076842 0.058674 0.005492 -0.029073 0.006490 -0.002147 5C 1dxz 0.068218 0.029964 0.033955 0.039850 -0.009611 -0.021033 5C 1dyz 0.010765 0.006916 0.018536 0.024368 -0.024156 -0.015311 5C 1dx2y2 -0.048966 -0.096710 -0.004059 0.038146 -0.030191 0.000337 5C 1dxy -0.027963 0.003170 -0.024409 -0.043278 0.059511 0.028814 5C 2dz2 -0.024150 0.128261 -0.134508 0.004698 0.008539 -0.047827 5C 2dxz 0.024316 -0.066230 0.023944 0.075981 -0.015004 0.034229 5C 2dyz 0.115824 -0.023787 0.050820 0.023692 -0.073866 -0.003330 5C 2dx2y2 -0.189468 -0.178108 -0.141521 0.128211 -0.062013 0.040500 5C 2dxy -0.027231 0.168739 -0.104282 -0.069507 0.070754 -0.073686 5C 1f0 -0.033960 -0.016753 0.008367 0.018294 -0.034812 -0.010814 5C 1f+1 -0.063248 0.043344 -0.023281 -0.011653 0.036237 0.008437 5C 1f-1 -0.015873 0.005723 0.033626 0.005765 -0.000904 -0.002623 5C 1f+2 0.057875 0.034596 0.002429 -0.012406 0.018008 0.003916 5C 1f-2 -0.040694 -0.024960 -0.015074 -0.051143 0.026482 0.021414 5C 1f+3 0.063725 0.099095 -0.004179 -0.048401 -0.001030 -0.004961 5C 1f-3 -0.135257 0.004101 -0.043974 0.006388 -0.001327 0.005176 6C 1s -0.011606 -0.009585 0.004142 -0.000402 0.000097 0.001671 6C 2s -0.017061 -0.014877 0.006925 -0.000573 0.000304 0.002535 6C 3s -0.048806 -0.032888 -0.044667 0.003465 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-0.028606 0.016623 31O 1f-2 -0.081503 0.002914 0.061785 0.058241 -0.050912 0.051592 31O 1f+3 -0.009115 -0.011626 -0.002054 -0.005124 -0.007056 0.010205 31O 1f-3 -0.066215 0.003651 0.055309 0.013009 -0.016237 -0.000095 32O 1s -0.000146 0.001784 0.000916 -0.000136 0.000208 -0.002629 32O 2s -0.000781 0.007360 0.003178 -0.000629 0.000646 -0.008729 32O 3s 0.015181 -0.139534 -0.045780 0.015528 -0.006905 0.123539 32O 4s -0.027981 0.193581 0.140654 -0.038475 0.024353 -0.213766 32O 5s -0.063779 0.969669 -0.172744 -0.086731 -0.072494 -0.327663 32O 1pz -0.006405 -0.010654 -0.000253 -0.000663 -0.003375 0.003256 32O 1px -0.008202 0.016798 0.006168 0.000629 0.000587 -0.004211 32O 1py 0.005236 -0.047587 -0.004269 -0.003950 0.000377 0.024805 32O 2pz 0.044930 0.106202 -0.008559 0.001073 -0.013253 -0.044361 32O 2px 0.052071 -0.222750 -0.023598 0.012899 -0.003654 0.098906 32O 2py -0.031952 0.262222 0.032799 0.001232 -0.002513 -0.134860 32O 3pz 0.148404 -0.104990 0.020112 -0.003108 -0.134148 0.051587 32O 3px 0.026461 0.404466 -0.111076 0.006039 -0.066060 -0.132897 32O 3py 0.018448 0.026690 0.003887 -0.113619 -0.008827 0.007355 32O 1dz2 0.089652 0.112750 0.057768 0.004578 -0.076595 -0.018298 32O 1dxz -0.238271 0.269226 -0.010848 0.035106 0.096656 -0.111630 32O 1dyz -0.157870 -0.045704 -0.040256 -0.026683 0.105654 0.002059 32O 1dx2y2 -0.020433 -0.637314 0.126672 -0.046015 0.069516 0.238188 32O 1dxy -0.156745 -0.021368 0.096708 0.097803 0.043254 -0.008100 32O 2dz2 -0.056998 0.006142 -0.044924 -0.015852 0.048844 -0.033150 32O 2dxz 0.158786 -0.141191 0.014511 -0.038004 -0.065106 0.055408 32O 2dyz 0.144631 0.067340 0.025955 0.019091 -0.098513 -0.015679 32O 2dx2y2 0.009849 0.470523 -0.093562 0.034094 -0.048577 -0.186829 32O 2dxy 0.134487 -0.059223 -0.084661 -0.060830 -0.038769 0.045595 32O 1f0 -0.025979 0.142917 -0.001952 -0.004490 0.006598 -0.085754 32O 1f+1 0.033495 -0.087659 -0.000095 0.002710 -0.011376 0.056806 32O 1f-1 -0.002793 0.091467 0.004502 -0.012646 0.003000 -0.059107 32O 1f+2 -0.031022 -0.126189 -0.003361 0.001498 0.025243 0.068286 32O 1f-2 0.001587 0.022317 0.012028 -0.009746 -0.004917 -0.016380 32O 1f+3 0.036364 -0.042272 -0.008539 -0.004766 -0.010769 0.030183 32O 1f-3 0.007595 -0.083460 0.000790 0.007585 0.004033 0.045995 33O 1s -0.002718 0.000648 0.000953 0.000923 0.001499 -0.002165 33O 2s -0.013546 0.003332 0.003255 0.002344 0.003954 -0.007151 33O 3s 0.271054 -0.062729 -0.044015 -0.015678 -0.031657 0.092857 33O 4s -0.903744 0.169815 0.140661 0.081255 0.133512 -0.316949 33O 5s -0.120077 0.612752 -0.251667 -0.530719 -0.771348 0.256668 33O 1pz 0.067584 -0.011411 0.000528 -0.001665 0.017765 -0.003717 33O 1px -0.048010 0.030954 0.006218 -0.015253 -0.006944 -0.003648 33O 1py 0.014010 -0.001945 -0.004685 0.016777 -0.007453 -0.001756 33O 2pz -0.456047 0.110507 0.003600 -0.047352 -0.130949 0.004004 33O 2px 0.452169 -0.171518 -0.030961 0.077707 0.052772 0.064092 33O 2py -0.056439 0.034006 -0.008483 -0.073642 -0.000118 0.019499 33O 3pz -0.273378 0.007129 -0.005113 0.081808 0.097621 -0.095544 33O 3px 0.224470 -0.226395 0.073013 0.301675 0.427724 -0.139816 33O 3py -0.148738 -0.124076 0.229920 0.111072 0.202568 -0.113561 33O 1dz2 0.054948 0.117100 -0.166819 -0.018230 -0.111854 0.075590 33O 1dxz 0.131755 0.066860 -0.160827 0.147859 0.034266 -0.043786 33O 1dyz -0.061708 -0.055005 0.103357 0.137310 0.183486 -0.184282 33O 1dx2y2 0.076834 -0.024909 -0.167457 0.300027 0.201447 -0.199059 33O 1dxy -0.031641 -0.128708 0.251539 0.130802 0.328890 -0.267667 33O 2dz2 -0.090146 -0.057382 0.119130 0.005681 0.056800 -0.054929 33O 2dxz 0.146159 -0.105738 0.108190 -0.067731 0.033438 0.032581 33O 2dyz 0.027472 0.075402 -0.076430 -0.111303 -0.139719 0.124106 33O 2dx2y2 -0.181130 0.036308 0.130078 -0.243705 -0.161852 0.140152 33O 2dxy 0.049864 0.059307 -0.180671 -0.073210 -0.231206 0.191544 33O 1f0 -0.000271 -0.039992 0.016817 0.022070 0.009802 0.000590 33O 1f+1 0.156604 -0.043342 -0.003832 0.006646 0.033653 -0.000021 33O 1f-1 0.007462 0.008566 -0.012470 -0.003515 -0.012041 0.000628 33O 1f+2 -0.123729 0.050662 -0.019351 -0.028219 -0.068323 0.029652 33O 1f-2 0.050086 -0.038804 -0.018191 0.044123 0.007346 -0.018901 33O 1f+3 -0.045791 -0.003072 0.037190 -0.061691 -0.026128 0.020093 33O 1f-3 0.054009 -0.023351 -0.033388 0.008986 -0.027998 0.033014 34O 1s -0.000816 -0.001482 0.000827 0.001305 -0.001067 0.002270 34O 2s -0.004437 -0.007361 0.002821 0.003250 -0.002686 0.007635 34O 3s 0.095359 0.140948 -0.036492 -0.020251 0.019604 -0.101739 34O 4s -0.340537 -0.426339 0.123300 0.094182 -0.090657 0.337549 34O 5s -0.033677 -0.613123 -0.161450 -0.791596 0.563388 -0.211850 34O 1pz 0.019077 -0.006244 0.007257 -0.014672 -0.012304 0.002995 34O 1px 0.027787 0.055147 -0.000710 0.015179 -0.015088 -0.006940 34O 1py -0.002859 -0.010300 0.001889 -0.014703 -0.005251 -0.003059 34O 2pz -0.077502 0.022545 -0.017657 0.027349 0.060352 -0.031828 34O 2px -0.244547 -0.377392 0.012354 -0.130713 0.097477 0.081795 34O 2py 0.019370 0.084628 0.015551 0.096302 -0.014189 0.026185 34O 3pz 0.129375 0.117734 -0.043050 0.285004 -0.214010 0.107829 34O 3px -0.099773 -0.263589 -0.084081 -0.272908 0.227925 -0.071988 34O 3py 0.135431 -0.049565 -0.201233 -0.244891 0.191790 -0.152707 34O 1dz2 0.376578 -0.016929 -0.348603 0.058212 0.116828 -0.104200 34O 1dxz -0.008007 -0.093591 -0.015045 -0.254550 0.135560 -0.173465 34O 1dyz -0.148720 -0.095148 -0.054692 -0.364869 0.243859 -0.287789 34O 1dx2y2 0.156370 0.048879 -0.113658 0.099300 -0.025032 0.035479 34O 1dxy -0.064338 0.071523 0.177033 0.089765 -0.156397 0.132478 34O 2dz2 -0.216267 0.086015 0.253251 -0.013099 -0.114302 0.066615 34O 2dxz -0.028959 0.056845 0.006813 0.189711 -0.083723 0.122209 34O 2dyz 0.112185 0.070931 0.036513 0.260219 -0.175067 0.199428 34O 2dx2y2 -0.205259 -0.134787 0.085749 -0.120120 0.054947 -0.016430 34O 2dxy 0.052480 0.036627 -0.120778 -0.018949 0.091967 -0.100292 34O 1f0 0.045853 0.001066 -0.007131 -0.032528 0.010556 -0.030631 34O 1f+1 -0.032374 0.071938 0.047980 0.024811 -0.049710 0.015752 34O 1f-1 -0.004742 -0.030264 0.021830 -0.041787 -0.005388 -0.010255 34O 1f+2 -0.037154 -0.017399 -0.016185 0.039014 0.009471 0.001162 34O 1f-2 0.037930 -0.014270 0.011178 0.012720 -0.023324 0.024835 34O 1f+3 0.104885 0.061661 -0.015198 0.050539 -0.048330 0.018055 34O 1f-3 -0.042243 -0.103661 0.019328 -0.044164 0.014770 0.005824 35O 1s -0.002165 -0.000508 -0.000124 -0.001137 -0.001481 0.002050 35O 2s -0.011405 -0.002772 0.000416 -0.002959 -0.003548 0.006587 35O 3s 0.232817 0.053458 -0.019696 0.023923 0.020643 -0.082374 35O 4s -0.765030 -0.152781 0.038005 -0.104158 -0.106502 0.283837 35O 5s 0.034148 -0.464997 0.221689 0.590150 0.860079 -0.278273 35O 1pz 0.033283 -0.002140 0.008993 0.002226 -0.011582 0.005562 35O 1px 0.069637 0.026492 -0.009716 -0.008567 -0.028918 0.000134 35O 1py 0.039403 0.005377 -0.022884 -0.014084 -0.002669 0.003719 35O 2pz -0.116316 -0.020309 -0.011391 0.016430 0.085583 -0.041775 35O 2px -0.512766 -0.161037 0.077841 0.062060 0.168876 0.038132 35O 2py -0.232632 -0.053866 0.088087 0.091204 0.060703 -0.011954 35O 3pz -0.201307 0.143389 -0.143233 -0.191005 -0.346069 0.145224 35O 3px -0.107245 -0.160084 0.047917 0.277669 0.329606 -0.129247 35O 3py -0.245961 -0.070269 0.106821 -0.139222 -0.055389 0.067767 35O 1dz2 0.119008 0.095678 -0.295281 0.018925 -0.088753 0.081485 35O 1dxz 0.091078 -0.095803 0.107252 0.241183 0.319396 -0.264577 35O 1dyz -0.122495 -0.039179 0.143754 -0.217237 -0.236283 0.200150 35O 1dx2y2 -0.039302 0.116491 -0.086622 -0.122696 -0.220014 0.174504 35O 1dxy 0.023813 0.074739 -0.204943 0.043802 0.002067 0.019289 35O 2dz2 0.038975 -0.050218 0.192036 -0.034902 0.023801 -0.051745 35O 2dxz -0.107404 0.025654 -0.070851 -0.161973 -0.198339 0.185250 35O 2dyz 0.078517 0.002621 -0.104392 0.160947 0.185320 -0.138409 35O 2dx2y2 -0.123895 -0.100776 0.081992 0.102468 0.201908 -0.129397 35O 2dxy -0.162751 -0.097919 0.190514 0.009606 0.047870 -0.015495 35O 1f0 0.071557 0.027346 -0.021506 -0.000602 -0.005494 -0.000633 35O 1f+1 0.057663 0.012026 0.005290 -0.035623 -0.036302 0.002994 35O 1f-1 0.041046 0.017115 -0.018652 -0.026248 -0.025468 0.028111 35O 1f+2 -0.087863 -0.036158 -0.013939 -0.020240 0.001258 0.016613 35O 1f-2 -0.044371 -0.010188 -0.031965 0.020826 0.040298 -0.018769 35O 1f+3 0.022332 0.003225 0.019890 -0.011585 -0.047161 0.027146 35O 1f-3 0.143712 0.061252 -0.081205 -0.040668 -0.067013 0.028705 690 691 692 693 694 695 6.64342 6.64584 6.76267 6.76770 6.76948 6.77574 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000403 0.000495 -0.008809 -0.000865 -0.000307 0.001346 0Cu 2s 0.000649 0.000898 -0.023446 -0.002467 -0.001175 0.003836 0Cu 3s 0.006658 0.008339 -0.160396 -0.016013 -0.006173 0.024910 0Cu 4s -0.011989 -0.015765 0.388366 0.040440 0.018497 -0.062868 0Cu 5s 0.019357 0.056051 -1.780603 -0.194689 -0.098084 0.293579 0Cu 6s -0.016623 0.029859 0.424139 0.047768 0.014767 -0.069485 0Cu 1pz -0.011604 -0.008657 0.000385 -0.002225 0.000626 -0.000645 0Cu 1px -0.001627 -0.004875 -0.000804 -0.001008 0.000443 0.000028 0Cu 1py -0.009666 0.011436 -0.000841 -0.000614 -0.002327 0.000622 0Cu 2pz 0.046808 0.034736 -0.001771 0.003839 -0.001158 0.004499 0Cu 2px 0.006457 0.019552 0.006478 0.003298 0.000019 -0.000419 0Cu 2py 0.038869 -0.046202 0.004903 0.001052 0.004201 -0.001683 0Cu 3pz -0.063127 -0.044600 0.004469 0.051159 -0.013622 -0.027542 0Cu 3px -0.007414 -0.024699 -0.043740 0.003773 -0.020017 0.003761 0Cu 3py -0.050855 0.063069 -0.023825 0.014211 0.051295 -0.006805 0Cu 1dz2 0.005413 0.003119 -0.010174 -0.005389 0.000208 -0.001732 0Cu 1dxz -0.008518 -0.008532 -0.014928 0.004168 -0.001474 0.004763 0Cu 1dyz 0.001985 -0.003470 -0.002791 0.001614 -0.003769 -0.003552 0Cu 1dx2y2 0.000788 -0.002584 0.020254 0.003832 -0.001454 -0.003463 0Cu 1dxy -0.007923 0.010177 0.006730 0.002943 0.005733 -0.003934 0Cu 2dz2 -0.008866 -0.003719 0.042321 0.026415 0.001518 0.022655 0Cu 2dxz 0.013017 0.016811 0.057471 -0.014380 0.005843 -0.017842 0Cu 2dyz -0.004551 0.004710 0.017465 0.014819 0.017039 0.063322 0Cu 2dx2y2 -0.001622 -0.000346 -0.078270 -0.011996 0.004958 0.021373 0Cu 2dxy 0.012169 -0.018530 -0.024198 -0.003237 -0.019184 0.034930 0Cu 3dz2 -0.017953 -0.020366 -0.211420 -0.142794 -0.026250 -0.215814 0Cu 3dxz 0.034155 0.004628 -0.251493 0.034686 -0.022637 0.085789 0Cu 3dyz 0.004220 0.017255 -0.125033 -0.208768 -0.085528 -0.614798 0Cu 3dx2y2 0.000717 0.042617 0.351929 0.029663 -0.007341 -0.146760 0Cu 3dxy 0.031185 -0.019523 0.103680 -0.047990 0.043348 -0.283944 0Cu 4pz -0.483242 -0.383209 0.000705 -0.493583 0.124461 0.155700 0Cu 4px -0.081231 -0.230294 0.229932 -0.088846 0.160522 -0.016106 0Cu 4py -0.422310 0.466593 0.119667 -0.127093 -0.502479 0.086519 0Cu 4dz2 -0.074188 -0.086701 -0.002880 0.121361 0.001671 0.268973 0Cu 4dxz 0.146551 0.054201 -0.064529 -0.105394 0.012439 0.019941 0Cu 4dyz -0.042996 0.018856 0.100300 0.207711 0.137289 0.781737 0Cu 4dx2y2 -0.027334 0.119812 0.137057 0.024413 0.052767 0.096113 0Cu 4dxy 0.087060 -0.115248 0.073510 0.034295 -0.070969 0.333231 0Cu 1f0 -0.018986 0.059527 -0.017327 -0.001131 -0.056591 -0.017503 0Cu 1f+1 -0.026043 -0.012232 0.020513 -0.004650 0.000548 0.031411 0Cu 1f-1 -0.112385 0.011033 0.013194 -0.088712 -0.044443 -0.007859 0Cu 1f+2 0.060587 0.079360 0.010159 0.056801 -0.045436 -0.039977 0Cu 1f-2 -0.043989 0.067947 0.024069 0.014732 -0.054032 0.077582 0Cu 1f+3 -0.008704 -0.065989 0.025102 -0.027149 0.042891 -0.004580 0Cu 1f-3 -0.019298 0.025358 0.013422 -0.014866 -0.022980 -0.040879 1Cu 1s -0.000410 -0.000518 -0.008803 -0.000819 -0.000340 0.001406 1Cu 2s -0.000666 -0.000945 -0.023450 -0.002388 -0.001233 0.003938 1Cu 3s -0.006784 -0.008735 -0.160326 -0.015242 -0.006714 0.025917 1Cu 4s 0.012277 0.016568 0.388384 0.039100 0.019530 -0.064542 1Cu 5s -0.019358 -0.057035 -1.780107 -0.193054 -0.100796 0.293450 1Cu 6s 0.015709 -0.030653 0.423132 0.047581 0.014437 -0.067464 1Cu 1pz -0.011665 -0.008630 -0.000405 0.002217 -0.000594 0.000644 1Cu 1px -0.001663 -0.004884 0.000764 0.000967 -0.000435 -0.000112 1Cu 1py -0.009734 0.011384 0.000834 0.000630 0.002268 -0.000612 1Cu 2pz 0.047082 0.034607 0.001857 -0.003815 0.001016 -0.004504 1Cu 2px 0.006618 0.019589 -0.006291 -0.003108 -0.000043 0.000813 1Cu 2py 0.039173 -0.045952 -0.004869 -0.001132 -0.003955 0.001641 1Cu 3pz -0.063860 -0.044238 -0.004688 -0.051157 0.013912 0.027709 1Cu 3px -0.007856 -0.024761 0.043143 -0.004308 0.019951 -0.005000 1Cu 3py -0.051677 0.062250 0.023763 -0.014030 -0.051701 0.006929 1Cu 1dz2 -0.005562 -0.003076 -0.010130 -0.005503 0.000203 -0.001724 1Cu 1dxz 0.008862 0.008553 -0.015090 0.004144 -0.001390 0.004751 1Cu 1dyz -0.002025 0.003488 -0.002711 0.001536 -0.003753 -0.003718 1Cu 1dx2y2 -0.000816 0.002500 0.020327 0.003986 -0.001466 -0.003422 1Cu 1dxy 0.008137 -0.010008 0.006870 0.002947 0.005790 -0.003850 1Cu 2dz2 0.009313 0.003606 0.042310 0.026746 0.001517 0.022696 1Cu 2dxz -0.014055 -0.016850 0.057944 -0.014207 0.005654 -0.017830 1Cu 2dyz 0.004591 -0.004699 0.017368 0.015056 0.017068 0.063716 1Cu 2dx2y2 0.001689 0.000594 -0.078521 -0.012429 0.005034 0.021365 1Cu 2dxy -0.012861 0.018013 -0.024566 -0.003173 -0.019323 0.034733 1Cu 3dz2 0.016791 0.020427 -0.212312 -0.143967 -0.026372 -0.217043 1Cu 3dxz -0.031469 -0.004634 -0.252691 0.033661 -0.022496 0.085213 1Cu 3dyz -0.003751 -0.017907 -0.125960 -0.209556 -0.085992 -0.615347 1Cu 3dx2y2 -0.000731 -0.043169 0.352727 0.030586 -0.007583 -0.147068 1Cu 3dxy -0.028885 0.020945 0.104167 -0.048524 0.043475 -0.283561 1Cu 4pz -0.479657 -0.383536 0.000552 0.492472 -0.125031 -0.158163 1Cu 4px -0.079172 -0.229369 -0.226012 0.091300 -0.159215 0.023182 1Cu 4py -0.417612 0.470293 -0.120169 0.127183 0.500879 -0.087292 1Cu 4dz2 0.073720 0.086671 -0.003554 0.120904 0.001240 0.268279 1Cu 4dxz -0.143744 -0.052702 -0.067707 -0.105434 0.011585 0.018681 1Cu 4dyz 0.043020 -0.018748 0.101855 0.204753 0.134441 0.777710 1Cu 4dx2y2 0.025769 -0.121379 0.141769 0.026575 0.053472 0.100693 1Cu 4dxy -0.085104 0.115687 0.076085 0.035507 -0.071664 0.333174 1Cu 1f0 -0.019454 0.059800 0.017139 0.001419 0.056434 0.017492 1Cu 1f+1 -0.026471 -0.012112 -0.020471 0.004652 -0.000582 -0.031602 1Cu 1f-1 -0.112425 0.010725 -0.013413 0.088944 0.043949 0.007597 1Cu 1f+2 0.060366 0.079487 -0.010375 -0.056535 0.045302 0.039851 1Cu 1f-2 -0.044008 0.067762 -0.023894 -0.014397 0.053702 -0.077614 1Cu 1f+3 -0.008656 -0.066185 -0.025063 0.027163 -0.042871 0.004774 1Cu 1f-3 -0.019519 0.025408 -0.013553 0.014810 0.022943 0.040901 2C 1s 0.002117 -0.000125 -0.002164 -0.001566 -0.000485 -0.003861 2C 2s -0.001973 -0.000456 0.000265 -0.000394 -0.000136 -0.001875 2C 3s 0.373528 0.032878 -0.178213 -0.109558 -0.030826 -0.221728 2C 4s -2.015051 -0.185600 1.111022 0.652534 0.192064 1.333290 2C 5s -0.014080 -0.010834 -0.482747 -0.564535 -0.164825 -1.454755 2C 1pz 0.052146 0.004342 -0.024737 -0.018753 -0.006425 -0.020761 2C 1px 0.010921 0.000300 -0.010571 0.018312 0.008530 -0.012944 2C 1py 0.032044 0.006506 -0.013070 -0.001328 0.000004 -0.011914 2C 2pz -1.189450 -0.110481 0.730192 0.494335 0.173761 0.812485 2C 2px -0.216009 -0.009214 0.205529 -0.178113 -0.121527 0.264890 2C 2py -0.825732 -0.126597 0.481990 0.197869 0.049643 0.517512 2C 3pz -0.131302 -0.018636 -0.096077 -0.086355 -0.009994 -0.256257 2C 3px -0.008670 -0.009159 -0.044419 -0.054091 -0.051941 -0.062031 2C 3py -0.126022 -0.017654 0.030326 -0.026861 -0.023087 -0.104646 2C 1dz2 -0.038016 -0.007982 0.015100 0.048499 0.012620 0.016617 2C 1dxz -0.019074 -0.004303 0.023200 -0.053623 -0.012908 0.035628 2C 1dyz -0.044699 -0.000385 0.023879 0.019968 0.008866 0.035221 2C 1dx2y2 0.015309 -0.001990 -0.010995 -0.006733 0.002186 -0.014174 2C 1dxy -0.006650 -0.001061 0.012806 -0.047081 -0.021719 0.022655 2C 2dz2 -0.271992 -0.033587 0.137668 0.211293 0.068232 0.133229 2C 2dxz -0.112256 -0.031298 0.094421 -0.187048 -0.059873 0.117722 2C 2dyz -0.413129 -0.038778 0.278854 0.171050 0.025487 0.329364 2C 2dx2y2 0.118793 0.033755 -0.065796 -0.035710 -0.052080 -0.066895 2C 2dxy -0.074034 0.004193 0.083947 -0.145481 0.029128 0.136264 2C 1f0 -0.018128 -0.004844 -0.005768 0.107537 0.022196 -0.018272 2C 1f+1 -0.015346 -0.004361 0.039055 -0.085363 -0.017640 0.060089 2C 1f-1 -0.070020 -0.005474 0.028316 0.051911 0.020936 0.044557 2C 1f+2 0.028641 -0.002820 -0.017773 -0.058608 -0.012116 -0.025718 2C 1f-2 -0.027770 -0.000245 0.029691 -0.100510 -0.036441 0.058640 2C 1f+3 -0.006089 -0.005781 0.015813 -0.041938 -0.021106 0.016419 2C 1f-3 -0.003313 0.008844 0.004973 0.025316 0.004714 0.015250 3C 1s 0.000090 0.002075 -0.000945 0.001330 0.000143 0.004186 3C 2s 0.000474 -0.002042 0.000892 0.000619 0.000170 0.001415 3C 3s -0.037216 0.373254 -0.113308 0.082191 0.006204 0.271120 3C 4s 0.212075 -2.011250 0.717058 -0.484348 -0.043621 -1.634652 3C 5s 0.002119 -0.011406 -0.107192 0.506951 0.076992 1.570922 3C 1pz -0.006368 0.029206 -0.008727 -0.000738 0.008493 0.013360 3C 1px -0.003274 0.018848 -0.006114 0.011755 -0.022124 0.008843 3C 1py 0.004622 -0.051810 0.018667 -0.006275 -0.006987 -0.031154 3C 2pz 0.125780 -0.741732 0.292112 -0.097666 -0.111800 -0.577159 3C 2px 0.065634 -0.470132 0.194005 -0.249224 0.271313 -0.354733 3C 2py -0.120078 1.169545 -0.493465 0.267614 0.098478 1.049453 3C 3pz 0.013360 -0.110567 0.038188 0.050589 0.007272 0.077480 3C 3px 0.013307 -0.074800 0.034470 -0.020738 0.034440 0.070419 3C 3py -0.017760 0.122436 0.034951 -0.087596 -0.009835 -0.281605 3C 1dz2 -0.005639 0.012223 -0.002956 0.014042 -0.027204 0.006251 3C 1dxz -0.001133 -0.017510 0.007308 -0.022789 0.035701 -0.014177 3C 1dyz -0.000794 0.037291 -0.012023 0.002860 0.029650 0.036289 3C 1dx2y2 -0.007762 0.037665 -0.015876 -0.003085 0.043293 0.036290 3C 1dxy -0.001777 0.028121 -0.007183 0.021932 -0.060226 0.027811 3C 2dz2 0.001841 0.083301 -0.024401 0.007792 -0.087840 0.102294 3C 2dxz 0.035032 -0.147034 0.050599 -0.011176 0.126125 -0.146301 3C 2dyz -0.031744 0.360609 -0.163662 0.080648 0.122237 0.365409 3C 2dx2y2 -0.049885 0.249012 -0.103323 0.019145 0.155466 0.173658 3C 2dxy -0.029186 0.235930 -0.101201 0.145161 -0.207289 0.212419 3C 1f0 -0.007698 0.041390 -0.011434 0.014814 0.004026 0.024972 3C 1f+1 -0.009388 0.000861 -0.001005 -0.008279 -0.016415 -0.011103 3C 1f-1 0.002935 -0.000454 -0.004081 -0.017008 0.048609 0.008780 3C 1f+2 -0.001380 0.048587 -0.009771 -0.016211 0.093656 0.043319 3C 1f-2 0.000351 0.033917 -0.014172 0.039772 -0.063052 0.043578 3C 1f+3 0.002345 -0.039453 0.009483 -0.038034 0.110271 -0.052139 3C 1f-3 -0.005845 0.016023 -0.018138 -0.022589 0.116289 0.030890 4C 1s -0.006075 0.000321 -0.000668 0.001162 0.000065 0.001850 4C 2s -0.000910 0.001275 -0.006205 -0.001713 -0.001128 -0.006685 4C 3s -0.870137 -0.072825 0.554227 0.359899 0.106946 0.823217 4C 4s 4.396593 0.334231 -2.609607 -1.744227 -0.497568 -3.827619 4C 5s 0.538874 0.092802 -0.475635 -0.442195 -0.160655 -1.278004 4C 1pz 0.063152 -0.001089 -0.023191 -0.029991 -0.008794 -0.013869 4C 1px 0.011331 -0.005673 -0.009521 0.048937 0.015688 -0.013996 4C 1py 0.034740 0.014081 -0.014295 0.003457 0.001659 -0.009143 4C 2pz -0.399812 -0.100694 0.144268 0.211039 0.086603 -0.059229 4C 2px -0.065067 -0.061174 0.136441 -0.553813 -0.184372 0.227246 4C 2py -0.207563 -0.001518 0.090933 -0.108245 -0.039329 0.032766 4C 3pz 0.022867 0.032289 -0.668440 -0.697770 -0.232525 -1.780435 4C 3px -0.008074 0.035128 -0.134166 0.012110 0.002583 -0.354520 4C 3py 0.049513 -0.022370 -0.507211 -0.434210 -0.132829 -1.236159 4C 1dz2 -0.044838 -0.022526 0.013885 -0.041282 -0.043634 0.021254 4C 1dxz -0.078400 -0.014349 -0.003535 0.095601 0.075639 0.007411 4C 1dyz 0.014797 0.012819 -0.016416 -0.020032 0.031189 -0.019746 4C 1dx2y2 0.120268 -0.010951 -0.027147 -0.032028 0.044911 -0.055985 4C 1dxy 0.060676 0.000673 -0.026654 0.064549 -0.052747 -0.056811 4C 2dz2 0.359126 0.050830 -0.358876 0.170454 -0.033218 -0.402379 4C 2dxz 0.006316 0.007451 0.026562 -0.542021 -0.056572 0.200672 4C 2dyz 0.735542 0.073044 -0.562428 -0.321310 0.001696 -0.626330 4C 2dx2y2 0.132871 -0.009303 0.014563 -0.111699 0.106849 -0.132649 4C 2dxy 0.308010 0.012604 -0.107591 -0.457643 -0.344383 -0.164396 4C 1f0 -0.061275 0.003595 0.077560 -0.156796 -0.139164 0.138147 4C 1f+1 -0.121514 0.022074 0.025841 0.241363 0.154531 0.073878 4C 1f-1 -0.053562 -0.006645 0.009576 -0.060278 0.031860 0.067866 4C 1f+2 0.095911 -0.005177 -0.062731 0.067742 0.070740 -0.155150 4C 1f-2 -0.012719 -0.031768 -0.048858 0.260804 0.034458 -0.089331 4C 1f+3 0.007567 0.041212 -0.046374 0.204742 -0.032186 -0.079839 4C 1f-3 -0.090821 -0.042269 0.051511 0.083999 -0.002254 0.088496 5C 1s -0.000442 -0.005781 -0.001535 -0.000704 0.000175 -0.001566 5C 2s -0.001385 -0.000551 -0.004917 0.002038 0.001072 0.007997 5C 3s 0.074663 -0.869038 0.319853 -0.278158 -0.056827 -0.963532 5C 4s -0.339691 4.382934 -1.494061 1.293950 0.242299 4.524575 5C 5s -0.090321 0.539117 -0.095181 0.364142 0.147756 1.388400 5C 1pz -0.015517 0.029936 -0.007875 -0.003364 0.015984 0.009527 5C 1px -0.002372 0.023605 -0.011080 0.021963 -0.054310 0.013425 5C 1py -0.001199 -0.061229 0.016666 -0.003342 -0.008659 -0.023705 5C 2pz 0.003747 -0.173052 0.029751 0.055595 -0.157615 0.011165 5C 2px 0.027642 -0.174780 0.057810 -0.186834 0.616170 0.009436 5C 2py -0.129523 0.390460 -0.192007 -0.011612 0.122807 0.092775 5C 3pz 0.031018 0.045802 -0.136633 0.322720 0.132140 1.197662 5C 3px -0.019891 0.024217 -0.092125 0.276884 -0.078982 0.783499 5C 3py 0.041418 -0.022969 0.181462 -0.549505 -0.182517 -1.921654 5C 1dz2 -0.019800 -0.068615 -0.009113 0.013616 0.042539 -0.059022 5C 1dxz -0.006328 -0.073969 0.013710 -0.063394 -0.059526 -0.003295 5C 1dyz 0.013851 -0.045507 0.014516 0.005073 -0.045822 -0.044497 5C 1dx2y2 -0.017974 0.110181 -0.007018 0.033519 -0.054045 0.049951 5C 1dxy -0.004762 0.034167 0.010200 -0.084052 0.079161 0.033281 5C 2dz2 0.024936 -0.343085 0.073264 0.059899 -0.174592 -0.403164 5C 2dxz -0.021765 0.009511 -0.053986 -0.266392 0.228196 0.102319 5C 2dyz 0.072368 -0.742665 0.347648 -0.287917 0.211640 -0.805086 5C 2dx2y2 0.046713 -0.166767 0.173902 -0.143796 0.346501 -0.157929 5C 2dxy 0.041849 -0.283417 0.213377 -0.061011 -0.580379 -0.244752 5C 1f0 0.018065 -0.020890 0.014343 0.033966 0.093351 -0.075483 5C 1f+1 0.043595 -0.068594 0.043886 -0.081622 -0.062253 -0.067200 5C 1f-1 0.018264 -0.000100 0.031395 -0.006110 -0.133879 0.011187 5C 1f+2 -0.036365 0.035767 0.008457 0.056699 -0.252103 0.035000 5C 1f-2 -0.001427 0.091407 -0.019175 0.047966 0.122763 0.086694 5C 1f+3 0.002885 -0.104575 0.003091 0.121336 -0.232776 -0.173032 5C 1f-3 0.032183 0.110422 -0.013368 0.158083 -0.253054 0.117016 6C 1s 0.000429 0.005745 -0.001493 -0.000751 0.000135 -0.001532 6C 2s 0.001354 0.000485 -0.004843 0.001947 0.000999 0.008063 6C 3s -0.073301 0.869133 0.319135 -0.276734 -0.057798 -0.964684 6C 4s 0.334109 -4.380861 -1.493393 1.290013 0.249897 4.528024 6C 5s 0.089722 -0.538409 -0.096441 0.368400 0.144978 1.387344 6C 1pz -0.015519 0.029836 0.008110 0.003344 -0.015953 -0.009397 6C 1px -0.002180 0.023874 0.010428 -0.022073 0.054032 -0.013792 6C 1py -0.001235 -0.061145 -0.016798 0.003180 0.008902 0.023616 6C 2pz 0.000928 -0.174232 -0.026688 -0.056261 0.158129 -0.011843 6C 2px 0.033159 -0.175621 -0.063246 0.185901 -0.615007 -0.007980 6C 2py -0.126865 0.392343 0.188792 0.014978 -0.122797 -0.094436 6C 3pz 0.032145 0.045153 0.137482 -0.321020 -0.133954 -1.198478 6C 3px -0.018773 0.023983 0.087704 -0.275614 0.077696 -0.786472 6C 3py 0.039881 -0.021829 -0.180936 0.544516 0.183129 1.923683 6C 1dz2 0.020037 0.068666 -0.009427 0.013153 0.041765 -0.058564 6C 1dxz 0.005945 0.073371 0.014690 -0.063452 -0.059828 -0.003256 6C 1dyz -0.013930 0.045363 0.014775 0.004836 -0.045803 -0.044309 6C 1dx2y2 0.017932 -0.110078 -0.007097 0.034324 -0.054166 0.049843 6C 1dxy 0.004771 -0.034165 0.010176 -0.083928 0.079007 0.032539 6C 2dz2 -0.023155 0.343284 0.072101 0.058876 -0.174715 -0.402868 6C 2dxz 0.019408 -0.010746 -0.051005 -0.267003 0.228283 0.103257 6C 2dyz -0.072089 0.742973 0.347173 -0.287169 0.210015 -0.806269 6C 2dx2y2 -0.047810 0.167675 0.172921 -0.142652 0.347712 -0.159106 6C 2dxy -0.039554 0.283002 0.213336 -0.059333 -0.579675 -0.244694 6C 1f0 0.018276 -0.020959 -0.014213 -0.033583 -0.093055 0.075530 6C 1f+1 0.043432 -0.068541 -0.044282 0.081417 0.062289 0.067584 6C 1f-1 0.018532 0.000081 -0.031686 0.005874 0.133057 -0.011130 6C 1f+2 -0.036622 0.036086 -0.008264 -0.056590 0.252196 -0.035977 6C 1f-2 -0.002028 0.091025 0.019777 -0.047762 -0.122962 -0.086415 6C 1f+3 0.001810 -0.104431 -0.001846 -0.120912 0.232246 0.172054 6C 1f-3 0.031963 0.110428 0.014156 -0.159063 0.253039 -0.117440 7C 1s 0.006024 -0.000347 -0.000666 0.001261 0.000035 0.001813 7C 2s 0.000835 -0.001329 -0.006186 -0.001548 -0.001188 -0.006747 7C 3s 0.869022 0.074161 0.553548 0.360621 0.108865 0.823249 7C 4s -4.387580 -0.338479 -2.607069 -1.752281 -0.504169 -3.825683 7C 5s -0.537293 -0.093912 -0.477463 -0.427983 -0.155104 -1.282195 7C 1pz 0.063201 -0.000952 0.022917 0.030364 0.009173 0.013846 7C 1px 0.010416 -0.006132 0.010246 -0.048593 -0.015511 0.013736 7C 1py 0.034472 0.013983 0.014447 -0.003221 -0.001683 0.009096 7C 2pz -0.396639 -0.099715 -0.143854 -0.211294 -0.088104 0.060180 7C 2px -0.072528 -0.067453 -0.129781 0.555285 0.183936 -0.229115 7C 2py -0.209534 -0.003454 -0.090277 0.107960 0.033075 -0.034131 7C 3pz 0.023342 0.034928 0.669335 0.703873 0.237212 1.782347 7C 3px -0.010712 0.034695 0.129773 -0.016649 -0.003577 0.346078 7C 3py 0.048688 -0.021026 0.505050 0.437255 0.134078 1.232716 7C 1dz2 0.043961 0.021968 0.014375 -0.041640 -0.044542 0.021160 7C 1dxz 0.079107 0.015012 -0.004385 0.095814 0.074630 0.007664 7C 1dyz -0.014473 -0.012632 -0.016579 -0.020094 0.031779 -0.019727 7C 1dx2y2 -0.119675 0.011430 -0.027774 -0.033019 0.044628 -0.055789 7C 1dxy -0.060122 -0.000709 -0.026394 0.064321 -0.052566 -0.056403 7C 2dz2 -0.357930 -0.052780 -0.355381 0.172863 -0.036360 -0.401208 7C 2dxz -0.006949 -0.005446 0.021256 -0.543337 -0.059276 0.195935 7C 2dyz -0.734172 -0.073875 -0.562062 -0.322850 0.000275 -0.625511 7C 2dx2y2 -0.132330 0.009704 0.012362 -0.112500 0.107476 -0.131810 7C 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-0.113887 33O 1dyz -0.426935 0.004643 -0.242448 -0.397648 -0.208593 -0.111819 33O 1dx2y2 -0.094941 -0.012797 -0.134803 0.129915 -0.059969 -0.130578 33O 1dxy -0.319771 -0.069088 -0.301539 -0.117214 0.113627 -0.204302 33O 2dz2 0.046384 0.060449 -0.024996 0.095487 -0.083673 -0.067309 33O 2dxz -0.034255 -0.007078 0.011625 0.032766 0.103101 -0.052365 33O 2dyz 0.322515 -0.014864 0.213458 0.251494 0.190064 0.140422 33O 2dx2y2 0.181971 0.009908 0.152198 0.010824 0.107469 0.186013 33O 2dxy 0.234017 0.069152 0.247303 0.195601 -0.122789 0.139236 33O 1f0 -0.005624 0.036553 -0.001457 -0.093613 -0.084431 -0.010942 33O 1f+1 -0.008448 -0.022860 0.019187 0.097034 0.119647 0.011955 33O 1f-1 0.023525 -0.005080 -0.014951 -0.037932 0.006575 -0.021560 33O 1f+2 0.044003 0.015088 0.022606 0.111759 0.025854 0.018060 33O 1f-2 -0.034383 0.035895 -0.004083 0.103786 -0.064712 -0.021473 33O 1f+3 0.034329 0.000649 0.014903 0.123978 0.061989 0.003055 33O 1f-3 0.040178 0.025139 0.042537 0.099512 -0.047798 -0.000497 34O 1s 0.000190 -0.000735 -0.000120 0.000544 -0.000611 0.000842 34O 2s 0.000615 -0.000165 -0.000458 0.001256 -0.002552 0.001114 34O 3s -0.006916 -0.057276 0.008466 -0.008206 0.081427 0.044074 34O 4s 0.034926 0.111599 -0.175032 0.147022 -0.589379 -0.001730 34O 5s -0.118305 1.597507 1.022372 -0.682471 -0.049481 -2.481706 34O 1pz -0.014972 -0.002755 0.015357 0.021191 0.014962 -0.037500 34O 1px -0.000461 -0.072956 -0.025486 0.020100 -0.001142 0.046069 34O 1py -0.011359 0.022331 -0.020594 0.027785 -0.006774 0.011748 34O 2pz 0.061949 0.004688 -0.040455 -0.076424 -0.079340 0.123535 34O 2px -0.002952 0.526461 0.136297 -0.115875 -0.229111 -0.496773 34O 2py 0.047943 -0.141714 0.040933 -0.104663 0.124538 0.067687 34O 3pz 0.003750 -0.318916 -0.261078 0.021257 0.005796 0.575060 34O 3px -0.031575 0.332462 0.032479 -0.127358 -0.376657 -0.682515 34O 3py -0.051305 0.367825 0.370241 -0.233699 0.052094 -0.510835 34O 1dz2 -0.033699 0.138738 0.090181 -0.098942 0.037232 -0.049740 34O 1dxz -0.069275 0.084836 0.093393 0.175938 -0.181543 -0.195324 34O 1dyz -0.027136 0.531443 0.308889 -0.164062 0.211360 -0.401111 34O 1dx2y2 -0.046811 0.170650 0.060837 -0.071656 0.172076 -0.123648 34O 1dxy -0.028774 -0.022176 -0.048537 0.048326 0.301182 0.037822 34O 2dz2 0.023805 -0.193424 -0.091624 0.112614 -0.002801 0.133043 34O 2dxz 0.073789 -0.097930 -0.086592 -0.162753 0.031097 0.231058 34O 2dyz 0.016457 -0.392996 -0.258197 0.151595 -0.165512 0.340944 34O 2dx2y2 0.036076 0.025936 -0.021834 -0.022603 -0.122155 -0.038004 34O 2dxy 0.035460 -0.016725 0.045863 -0.125376 -0.094810 0.023435 34O 1f0 -0.028831 0.034226 0.037946 0.025215 0.090869 -0.101178 34O 1f+1 0.004630 -0.042899 -0.008911 0.038686 -0.037648 0.008251 34O 1f-1 -0.023346 0.017877 0.001791 0.035892 -0.027831 -0.005989 34O 1f+2 0.035283 -0.009701 -0.009339 -0.039412 -0.121114 0.069523 34O 1f-2 -0.017124 -0.049592 -0.020883 0.036278 0.003838 -0.019709 34O 1f+3 -0.030293 -0.025583 -0.021989 0.110363 -0.114184 0.040103 34O 1f-3 -0.014058 0.007054 -0.033329 0.117434 -0.109636 0.021284 35O 1s -0.000589 -0.000227 -0.000260 0.000394 0.000171 -0.000860 35O 2s 0.000420 -0.000741 -0.000525 0.002377 0.000722 -0.001393 35O 3s -0.067830 0.008487 -0.000479 -0.094081 -0.026575 -0.026544 35O 4s 0.156061 -0.039128 -0.226345 0.552974 0.158436 -0.074871 35O 5s 1.614223 0.114379 1.628059 0.869825 0.263774 1.946297 35O 1pz -0.014272 -0.009394 0.033666 0.004677 -0.019111 0.026659 35O 1px -0.065403 -0.007205 -0.039465 -0.013607 -0.015717 -0.036228 35O 1py -0.035969 0.015016 0.005094 -0.017407 0.029644 0.002208 35O 2pz 0.088008 0.038976 -0.087491 0.083243 0.106538 -0.062026 35O 2px 0.493499 0.034389 0.238681 0.335629 0.141606 0.358027 35O 2py 0.256018 -0.059655 0.043203 0.238985 -0.062815 0.105344 35O 3pz -0.426621 -0.056739 -0.556581 -0.227399 0.019699 -0.501946 35O 3px 0.426942 0.023393 0.272350 0.519814 0.220579 0.562021 35O 3py -0.105557 0.010050 -0.244084 0.104841 -0.091164 -0.102004 35O 1dz2 -0.288298 -0.060554 -0.231739 0.054537 0.057360 -0.208406 35O 1dxz 0.230493 -0.008220 0.207086 0.317468 0.007950 0.106924 35O 1dyz -0.436553 -0.046293 -0.370794 0.186796 -0.010941 -0.285028 35O 1dx2y2 -0.068052 -0.065675 -0.068708 -0.151654 -0.160145 0.017143 35O 1dxy -0.038121 0.034314 -0.026994 0.055531 0.167915 -0.000466 35O 2dz2 0.122081 0.042693 0.149108 -0.070297 -0.044450 0.094097 35O 2dxz -0.168040 0.014791 -0.215599 -0.131580 0.084813 -0.150574 35O 2dyz 0.327174 0.036982 0.292197 -0.082752 0.047521 0.223210 35O 2dx2y2 0.169671 0.070618 0.131312 0.092854 0.176985 0.116996 35O 2dxy 0.143114 -0.042027 0.058247 0.074528 -0.163647 0.076632 35O 1f0 0.000370 0.000695 0.058109 -0.070289 -0.069697 0.076422 35O 1f+1 0.000334 0.016435 -0.020795 0.060537 0.030490 -0.053895 35O 1f-1 -0.024190 0.017671 -0.031059 -0.019071 0.037426 -0.028794 35O 1f+2 -0.036261 0.025845 -0.063573 0.060085 0.082572 -0.062364 35O 1f-2 0.032065 0.013383 -0.040605 0.063124 0.063140 -0.079997 35O 1f+3 -0.029876 -0.054602 -0.073459 0.119743 -0.092060 -0.091210 35O 1f-3 -0.048492 0.008323 -0.021598 0.021754 0.055071 -0.023078 696 697 698 699 700 701 6.80764 6.81606 6.81698 6.82722 6.86088 6.87835 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.001061 -0.000355 -0.000280 -0.000580 -0.001491 -0.015577 0Cu 2s 0.002425 -0.000648 -0.000420 -0.001312 -0.003031 -0.032114 0Cu 3s 0.018681 -0.005985 -0.004562 -0.010181 -0.025654 -0.268797 0Cu 4s -0.040930 0.011612 0.008283 0.023097 0.051817 0.541993 0Cu 5s 0.151372 -0.030749 -0.003796 -0.126531 -0.162726 -1.553205 0Cu 6s -0.032363 0.012611 0.039088 0.038718 -0.017721 -0.031178 0Cu 1pz -0.000028 0.000846 -0.000426 -0.000360 -0.000004 0.001775 0Cu 1px -0.000169 0.000018 0.000299 -0.000251 -0.000082 -0.004975 0Cu 1py -0.000164 -0.000097 -0.000506 0.000120 -0.000046 -0.000934 0Cu 2pz 0.000196 -0.004328 0.002058 0.001380 -0.000011 -0.008203 0Cu 2px 0.000644 -0.000189 -0.001312 0.001437 0.000471 0.023188 0Cu 2py 0.000487 0.000682 0.002856 -0.000383 0.000235 0.004260 0Cu 3pz -0.001202 0.020796 -0.009198 -0.001415 0.000337 0.024443 0Cu 3px -0.000615 0.003495 0.003409 -0.006477 -0.002243 -0.070299 0Cu 3py 0.001128 -0.006347 -0.017668 -0.000477 -0.000774 -0.011500 0Cu 1dz2 0.000912 0.006353 -0.004195 0.024180 -0.000717 -0.006317 0Cu 1dxz 0.001210 -0.010956 0.007684 0.010388 -0.001174 -0.007097 0Cu 1dyz -0.000306 -0.003273 -0.003967 -0.010991 -0.000181 -0.004525 0Cu 1dx2y2 -0.000912 -0.005166 -0.003285 0.018185 0.001038 0.010032 0Cu 1dxy -0.000797 0.006315 0.011454 0.004187 0.000389 0.002999 0Cu 2dz2 -0.002825 -0.015183 0.010820 -0.071652 0.003486 0.033607 0Cu 2dxz -0.004781 0.027901 -0.018960 -0.029557 0.004803 0.036502 0Cu 2dyz 0.002828 0.008225 0.011206 0.032569 0.001187 0.022639 0Cu 2dx2y2 0.004740 0.011531 0.008493 -0.056279 -0.005146 -0.051893 0Cu 2dxy 0.003772 -0.015690 -0.027663 -0.013361 -0.002065 -0.015642 0Cu 3dz2 0.005837 0.017662 -0.018136 0.126840 -0.014932 -0.153531 0Cu 3dxz 0.021471 -0.043200 0.027171 0.045502 -0.019090 -0.164876 0Cu 3dyz -0.023770 -0.012659 -0.024217 -0.062744 -0.005584 -0.098826 0Cu 3dx2y2 -0.028373 -0.009098 -0.013237 0.117080 0.024667 0.238723 0Cu 3dxy -0.021808 0.023255 0.033031 0.031626 0.010027 0.074469 0Cu 4pz 0.006951 -0.303327 0.161734 0.004273 -0.006009 -0.128133 0Cu 4px -0.001453 -0.108810 -0.024543 0.042859 0.017693 0.339948 0Cu 4py -0.007412 0.145781 0.313794 0.001076 -0.002270 0.024054 0Cu 4dz2 0.008331 -0.116094 0.016194 0.009361 -0.013889 -0.107354 0Cu 4dxz -0.007201 0.098843 -0.100918 -0.013992 -0.010539 -0.110872 0Cu 4dyz 0.046449 -0.065126 0.030858 0.049293 -0.023483 -0.131253 0Cu 4dx2y2 0.017579 0.083099 0.089746 0.040972 0.014037 0.138336 0Cu 4dxy 0.021966 -0.079780 -0.100913 0.056612 -0.000735 -0.002892 0Cu 1f0 -0.001715 0.004235 0.009776 -0.000081 -0.001172 -0.014233 0Cu 1f+1 0.000183 -0.011644 0.008090 0.001724 0.001009 0.012485 0Cu 1f-1 -0.002996 -0.007066 0.019050 0.002138 0.000373 -0.001597 0Cu 1f+2 -0.003057 0.020666 -0.007972 0.002232 0.001167 0.013316 0Cu 1f-2 0.000279 0.011711 0.016493 0.000068 0.000681 0.009344 0Cu 1f+3 -0.000221 -0.016190 -0.008088 -0.003514 0.001746 0.017722 0Cu 1f-3 -0.003126 0.006878 0.013619 -0.001578 0.001029 0.011268 1Cu 1s 0.001053 0.000352 0.000278 -0.000583 0.001425 0.015558 1Cu 2s 0.002396 0.000655 0.000419 -0.001321 0.002851 0.032075 1Cu 3s 0.018521 0.005955 0.004533 -0.010238 0.024454 0.268476 1Cu 4s -0.040522 -0.011688 -0.008259 0.023250 -0.048864 -0.541296 1Cu 5s 0.150133 0.033779 0.003592 -0.127492 0.151487 1.548829 1Cu 6s -0.034181 -0.014553 -0.038642 0.039401 0.019383 0.032689 1Cu 1pz 0.000043 0.000888 -0.000417 0.000352 0.000017 0.001762 1Cu 1px 0.000110 -0.000022 0.000309 0.000250 -0.000129 -0.004965 1Cu 1py 0.000159 -0.000099 -0.000512 -0.000118 -0.000041 -0.000926 1Cu 2pz -0.000263 -0.004517 0.002021 -0.001338 -0.000096 -0.008150 1Cu 2px -0.000370 0.000007 -0.001356 -0.001430 0.000672 0.023133 1Cu 2py -0.000455 0.000651 0.002880 0.000373 0.000222 0.004228 1Cu 3pz 0.001358 0.021274 -0.009140 0.001220 0.000480 0.024352 1Cu 3px -0.000164 0.002792 0.003516 0.006413 -0.002653 -0.070058 1Cu 3py -0.001330 -0.005864 -0.017691 0.000509 -0.000850 -0.011439 1Cu 1dz2 0.000938 -0.006046 0.004174 0.024249 0.000500 0.006164 1Cu 1dxz 0.001165 0.011046 -0.007781 0.010337 0.001075 0.007119 1Cu 1dyz -0.000276 0.003290 0.004012 -0.011058 0.000248 0.004315 1Cu 1dx2y2 -0.000969 0.005229 0.003207 0.018152 -0.001197 -0.009922 1Cu 1dxy -0.000926 -0.006459 -0.011412 0.004181 -0.000441 -0.003092 1Cu 2dz2 -0.002874 0.014231 -0.010781 -0.071933 -0.002769 -0.033329 1Cu 2dxz -0.004625 -0.028175 0.019255 -0.029430 -0.004391 -0.036543 1Cu 2dyz 0.002697 -0.008342 -0.011395 0.032512 -0.001379 -0.022427 1Cu 2dx2y2 0.004839 -0.011701 -0.008270 -0.056227 0.005420 0.051515 1Cu 2dxy 0.004056 0.016148 0.027506 -0.013430 0.002122 0.015739 1Cu 3dz2 0.005684 -0.015421 0.018511 0.127570 0.012863 0.154218 1Cu 3dxz 0.020934 0.043921 -0.028026 0.045260 0.017127 0.164695 1Cu 3dyz -0.023477 0.013464 0.025184 -0.061870 0.005975 0.101654 1Cu 3dx2y2 -0.028302 0.009075 0.012802 0.117113 -0.023290 -0.237233 1Cu 3dxy -0.022084 -0.024082 -0.032482 0.032052 -0.009235 -0.073216 1Cu 4pz -0.006470 -0.305235 0.162047 -0.001736 -0.006462 -0.127766 1Cu 4px 0.004189 -0.104963 -0.025158 -0.041960 0.019784 0.338221 1Cu 4py 0.010246 0.141486 0.314414 -0.001336 -0.001171 0.024418 1Cu 4dz2 0.007643 0.115767 -0.017422 0.011082 0.013907 0.102961 1Cu 4dxz -0.006900 -0.096941 0.100780 -0.013547 0.012074 0.112542 1Cu 4dyz 0.046359 0.062891 -0.033734 0.054191 0.021506 0.122914 1Cu 4dx2y2 0.016863 -0.085886 -0.089325 0.042581 -0.016666 -0.136822 1Cu 4dxy 0.022989 0.080875 0.099194 0.058263 -0.001122 -0.001093 1Cu 1f0 0.001833 0.003923 0.009700 0.000047 -0.000957 -0.014166 1Cu 1f+1 -0.000087 -0.011668 0.008213 -0.001605 0.000935 0.012479 1Cu 1f-1 0.003181 -0.007461 0.019029 -0.002075 0.000496 -0.001670 1Cu 1f+2 0.002998 0.020372 -0.008083 -0.002462 0.001018 0.013313 1Cu 1f-2 -0.000096 0.011402 0.016573 0.000069 0.000755 0.009509 1Cu 1f+3 0.000197 -0.015993 -0.008030 0.003608 0.001543 0.017567 1Cu 1f-3 0.003294 0.006683 0.013551 0.001449 0.000946 0.011115 2C 1s 0.001759 0.002560 0.000077 0.001160 0.000069 -0.000010 2C 2s 0.001401 0.001864 0.000500 0.000970 0.000092 0.000026 2C 3s 0.012193 0.042826 -0.051164 0.007277 0.001847 -0.002671 2C 4s -0.096181 -0.254726 0.275390 -0.034102 -0.018186 0.006830 2C 5s -0.290876 0.088540 -0.596670 -0.312807 -0.001908 -0.009762 2C 1pz 0.000792 0.004500 -0.006169 0.005801 0.001648 0.000975 2C 1px 0.001093 0.003233 -0.001184 0.004312 -0.004655 -0.006236 2C 1py -0.000301 -0.005780 -0.003076 -0.012732 -0.001306 -0.000882 2C 2pz 0.033402 -0.048567 0.234628 0.030068 -0.047046 -0.026072 2C 2px 0.003082 -0.010063 0.050568 -0.008513 0.101022 0.100976 2C 2py -0.010680 -0.011456 0.102475 0.117704 0.017340 0.017250 2C 3pz -0.042142 0.023819 -0.116395 -0.050824 -0.027361 0.001734 2C 3px -0.005763 0.004641 -0.044297 0.004332 0.063999 -0.009565 2C 3py -0.047080 -0.014032 -0.037118 -0.094027 0.019731 -0.006263 2C 1dz2 0.003546 0.004616 0.010284 0.011037 0.000963 -0.036689 2C 1dxz 0.002369 0.006996 0.008920 0.010061 -0.002254 0.063333 2C 1dyz 0.001044 -0.006063 0.007209 -0.004034 -0.006117 -0.004077 2C 1dx2y2 -0.000626 0.005306 -0.005061 -0.000359 -0.007231 -0.001919 2C 1dxy -0.001050 0.001694 0.001001 -0.001150 0.015463 0.055260 2C 2dz2 0.033297 0.016473 0.048796 0.013013 -0.016336 -0.077327 2C 2dxz 0.011005 0.026367 -0.000220 0.016944 0.017310 0.137491 2C 2dyz 0.007078 -0.026707 0.106007 0.036013 0.041204 -0.015446 2C 2dx2y2 0.004998 -0.006999 -0.009486 -0.028915 0.066001 -0.010572 2C 2dxy 0.005930 -0.012588 0.030718 -0.012049 -0.113006 0.139013 2C 1f0 0.002937 -0.003030 0.003734 -0.002223 0.005500 -0.091554 2C 1f+1 0.006659 0.006371 0.016286 0.004705 -0.004623 0.089401 2C 1f-1 -0.006141 -0.016718 0.007761 -0.006384 -0.007031 -0.023861 2C 1f+2 0.003303 0.012700 -0.013155 0.002056 -0.003284 0.035392 2C 1f-2 -0.017911 -0.021953 -0.005777 -0.015299 0.009213 0.100195 2C 1f+3 0.016603 0.025215 0.010573 0.019454 0.009373 0.034862 2C 1f-3 -0.019184 -0.031337 -0.002066 -0.020286 0.000894 -0.018605 3C 1s 0.002018 -0.000050 0.002474 -0.001335 -0.000131 -0.000096 3C 2s 0.001553 -0.000514 0.001776 -0.001049 -0.000134 -0.000142 3C 3s 0.026322 0.053497 0.045172 -0.015902 -0.002267 0.002648 3C 4s -0.182947 -0.286151 -0.261574 0.091635 0.023117 -0.012810 3C 5s -0.104711 0.596351 0.094067 0.304775 0.008879 -0.003526 3C 1pz 0.000838 0.003146 -0.005357 0.011772 0.002199 0.001775 3C 1px -0.000662 0.002347 -0.001227 0.003890 -0.004484 -0.004257 3C 1py -0.002336 -0.006158 -0.005666 0.008423 -0.000341 -0.001986 3C 2pz -0.050676 -0.091492 -0.017027 -0.080457 -0.032116 -0.025263 3C 2px -0.007105 -0.081756 -0.008101 -0.045444 0.101993 0.069262 3C 2py 0.032417 0.235180 0.054922 -0.019806 0.003347 0.022885 3C 3pz -0.023240 0.031144 -0.009192 0.091169 -0.032596 0.000969 3C 3px -0.010291 0.026441 -0.010053 0.040367 0.066190 0.002116 3C 3py 0.004460 -0.120647 -0.026444 -0.038431 0.002957 0.005859 3C 1dz2 -0.001430 0.002070 -0.006216 0.006112 -0.008156 -0.021883 3C 1dxz 0.001199 -0.004212 -0.003730 -0.001105 0.013819 0.028354 3C 1dyz 0.002539 0.005415 0.005562 -0.007217 0.001184 0.022089 3C 1dx2y2 0.000101 0.013467 -0.005692 0.010543 0.001721 0.032107 3C 1dxy -0.000734 0.006112 0.002531 0.001883 0.006240 -0.046502 3C 2dz2 -0.017952 0.025261 0.003616 -0.014032 0.075879 -0.065849 3C 2dxz -0.008874 -0.020171 -0.003346 -0.027213 -0.101100 0.087825 3C 2dyz 0.022072 0.100251 0.030404 0.006409 -0.013788 0.055728 3C 2dx2y2 -0.011540 0.027263 -0.032339 0.016270 -0.026119 0.084014 3C 2dxy -0.006277 0.055355 0.006714 0.017828 -0.044346 -0.095072 3C 1f0 -0.003193 0.006347 -0.005309 0.006649 -0.006982 0.005921 3C 1f+1 -0.022707 0.004654 -0.032589 0.023334 0.007219 -0.014938 3C 1f-1 -0.001396 0.007348 -0.005940 0.006800 0.004847 0.031581 3C 1f+2 0.023178 -0.002610 0.028068 -0.021071 0.003539 0.061417 3C 1f-2 0.002954 0.012298 0.010886 -0.002146 -0.007929 -0.043392 3C 1f+3 -0.005410 -0.008759 -0.017759 0.006594 -0.008916 0.075698 3C 1f-3 -0.005603 0.017329 -0.012189 0.004182 -0.000813 0.076383 4C 1s -0.000040 0.000617 -0.001582 0.000600 0.000141 -0.000844 4C 2s -0.000734 0.002831 -0.006702 0.000960 0.000588 -0.002617 4C 3s 0.009476 -0.154044 0.287289 0.036544 -0.007023 0.026873 4C 4s -0.053950 0.667524 -1.286271 -0.266002 0.004718 -0.019474 4C 5s 0.077887 0.093570 0.095796 -0.034905 0.006505 0.018126 4C 1pz 0.008324 0.000918 0.008167 0.000643 0.000200 0.003773 4C 1px 0.006259 -0.003248 0.010684 0.001994 -0.002614 0.005398 4C 1py -0.004966 -0.010215 0.004946 -0.014694 -0.000517 0.004681 4C 2pz 0.226518 0.390356 0.074416 0.209990 -0.028242 -0.088131 4C 2px 0.155448 0.242797 0.079132 0.185484 0.025219 0.285284 4C 2py -0.396075 -0.448834 -0.312730 -0.365459 0.009342 0.081770 4C 3pz -0.129633 0.191974 -0.491242 -0.330104 0.002990 -0.062044 4C 3px -0.003984 0.095105 -0.043903 -0.065152 0.005011 0.206608 4C 3py -0.122033 0.096822 -0.358907 -0.130227 -0.001972 0.047145 4C 1dz2 0.053116 0.077227 0.026690 0.075280 0.054282 0.056075 4C 1dxz 0.028394 0.027289 0.013711 0.032625 -0.082437 -0.108316 4C 1dyz -0.030077 -0.031440 -0.033405 -0.041723 -0.058470 0.006194 4C 1dx2y2 0.041967 0.051035 0.022006 0.036641 -0.082443 0.000372 4C 1dxy 0.002674 0.004813 -0.002607 0.007845 0.110947 -0.082493 4C 2dz2 0.197923 0.252186 0.053568 0.080043 0.132286 -0.097690 4C 2dxz 0.092444 0.097203 0.051048 0.040834 -0.179316 0.177282 4C 2dyz -0.093919 -0.057024 -0.221874 -0.097771 -0.154795 0.018367 4C 2dx2y2 0.123724 0.204683 0.021078 0.034106 -0.228175 0.012847 4C 2dxy -0.003209 0.072967 -0.079623 0.011775 0.336774 0.084926 4C 1f0 0.013851 0.012666 0.037074 0.013303 0.144881 0.242573 4C 1f+1 -0.065179 -0.136414 -0.009038 -0.090953 -0.137323 -0.234771 4C 1f-1 0.022087 0.022181 0.020994 0.011195 -0.069123 0.094488 4C 1f+2 0.069517 0.104881 0.007995 0.047633 -0.076365 -0.132160 4C 1f-2 0.126824 0.163609 0.074766 0.130276 0.043238 -0.327672 4C 1f+3 -0.139553 -0.192595 -0.098197 -0.148025 0.121161 -0.216566 4C 1f-3 0.117690 0.139686 0.115226 0.141412 0.037073 -0.024114 5C 1s -0.000513 0.001857 0.000066 0.000762 -0.000293 0.000907 5C 2s -0.000679 0.007361 0.001719 0.001360 -0.000576 0.002208 5C 3s -0.062323 -0.299283 -0.148823 0.005546 0.005152 -0.011201 5C 4s 0.307901 1.322280 0.686299 -0.052248 -0.002802 -0.044235 5C 5s 0.217772 -0.086590 0.083359 -0.001143 -0.000879 -0.017284 5C 1pz -0.004369 -0.005484 -0.006568 0.008969 0.000952 0.000513 5C 1px -0.000621 0.003448 -0.005039 0.010797 -0.002750 -0.010571 5C 1py -0.011353 0.013465 -0.003204 0.008261 -0.000428 0.002644 5C 2pz -0.373202 0.319523 -0.449393 0.361680 0.005867 -0.047059 5C 2px -0.054719 0.047653 -0.104322 0.033735 0.007097 0.065974 5C 2py -0.266043 0.088624 -0.443204 0.306519 -0.014827 0.033340 5C 3pz 0.025116 0.329850 0.071460 0.082387 0.011048 -0.039130 5C 3px 0.015587 0.191828 0.071198 0.102286 -0.007812 0.061461 5C 3py -0.107083 -0.473916 -0.206092 -0.285838 0.000284 0.037423 5C 1dz2 -0.057275 0.029008 -0.077114 0.072650 -0.069313 0.043605 5C 1dxz -0.029982 0.018013 -0.034173 0.039414 0.117836 -0.057835 5C 1dyz 0.024381 -0.033413 0.029791 -0.033292 -0.010697 -0.039266 5C 1dx2y2 -0.032685 0.018085 -0.046556 0.047555 -0.002476 -0.063498 5C 1dxy 0.001379 -0.001959 -0.005512 0.005264 0.112022 0.074070 5C 2dz2 -0.218574 0.025723 -0.283873 0.103329 -0.199790 -0.005258 5C 2dxz -0.073152 0.023748 -0.128746 0.033133 0.333095 -0.000431 5C 2dyz 0.049735 -0.242106 0.039838 -0.063778 -0.009377 0.051606 5C 2dx2y2 -0.132069 0.056576 -0.154677 0.050548 0.023503 0.051561 5C 2dxy -0.056198 -0.021948 -0.029522 0.048830 0.284489 -0.141216 5C 1f0 0.052554 -0.057114 0.067896 -0.072059 -0.110608 0.073851 5C 1f+1 0.110222 -0.108936 0.157119 -0.141418 0.107535 -0.022211 5C 1f-1 0.104814 -0.074262 0.149848 -0.100317 0.064471 -0.117775 5C 1f+2 -0.133248 0.086418 -0.169360 0.147760 0.034744 -0.226668 5C 1f-2 0.039493 0.016653 0.053561 -0.028015 -0.066229 0.128668 5C 1f+3 -0.014548 -0.041853 -0.015656 0.006495 -0.163536 -0.183365 5C 1f-3 0.096862 -0.029106 0.169901 -0.122783 -0.071121 -0.222709 6C 1s -0.000523 -0.001903 -0.000041 0.000794 0.000240 -0.000831 6C 2s -0.000713 -0.007457 -0.001693 0.001445 0.000439 -0.002126 6C 3s -0.060857 0.299971 0.150170 0.003423 -0.001587 0.016002 6C 4s 0.301585 -1.321596 -0.693546 -0.043792 -0.010177 0.016240 6C 5s 0.217632 0.085515 -0.088108 -0.001278 -0.004187 0.004803 6C 1pz 0.004190 -0.005518 -0.006507 -0.008819 0.000966 0.000408 6C 1px 0.001000 0.003046 -0.005246 -0.011057 -0.002665 -0.010110 6C 1py 0.011439 0.013501 -0.003351 -0.008511 -0.000514 0.002650 6C 2pz 0.369167 0.313826 -0.451816 -0.363046 0.007085 -0.042140 6C 2px 0.053142 0.053860 -0.100999 -0.039335 0.005920 0.064198 6C 2py 0.263194 0.090018 -0.445212 -0.308782 -0.009905 0.027335 6C 3pz -0.024485 0.331446 0.073017 -0.084190 0.017769 -0.027470 6C 3px -0.014392 0.192069 0.071802 -0.104874 -0.002802 0.068183 6C 3py 0.105434 -0.474854 -0.209416 0.288742 -0.013679 0.019536 6C 1dz2 -0.056725 -0.029118 0.077678 0.073666 0.068483 -0.042995 6C 1dxz -0.029705 -0.017472 0.034241 0.038714 -0.118455 0.058497 6C 1dyz 0.024101 0.033310 -0.029892 -0.033643 0.010358 0.039577 6C 1dx2y2 -0.032297 -0.016985 0.046372 0.047412 0.002990 0.062987 6C 1dxy 0.001415 0.001635 0.005627 0.004950 -0.111921 -0.074028 6C 2dz2 -0.216279 -0.023358 0.286516 0.104485 0.199396 0.006930 6C 2dxz -0.072170 -0.026640 0.128617 0.032305 -0.334943 0.003139 6C 2dyz 0.049738 0.239732 -0.040006 -0.064192 0.012556 -0.047270 6C 2dx2y2 -0.130284 -0.059058 0.154545 0.052449 -0.020247 -0.053321 6C 2dxy -0.056470 0.027413 0.030753 0.044630 -0.282965 0.140200 6C 1f0 -0.052589 -0.056085 0.068882 0.071947 -0.110926 0.072947 6C 1f+1 -0.108209 -0.108022 0.156591 0.142585 0.106715 -0.023289 6C 1f-1 -0.103684 -0.074648 0.150957 0.102625 0.063921 -0.117422 6C 1f+2 0.132588 0.083848 -0.170537 -0.147028 0.036258 -0.226224 6C 1f-2 -0.038401 0.017986 0.052508 0.025793 -0.066465 0.129386 6C 1f+3 0.015396 -0.043183 -0.017277 -0.006463 -0.163109 -0.183049 6C 1f-3 -0.095008 -0.030171 0.170474 0.124527 -0.072242 -0.221950 7C 1s -0.000021 -0.000649 0.001600 0.000601 -0.000217 0.000887 7C 2s -0.000660 -0.002881 0.006752 0.000987 -0.000740 0.002753 7C 3s 0.007066 0.152633 -0.288694 0.034948 0.009438 -0.029348 7C 4s -0.043254 -0.659008 1.291596 -0.258229 -0.010741 0.030725 7C 5s 0.074720 -0.088443 -0.093112 -0.034399 -0.007059 -0.006147 7C 1pz -0.008468 0.001066 0.008236 -0.000786 0.000574 0.004181 7C 1px -0.005519 -0.003690 0.010754 -0.001740 -0.002517 0.005681 7C 1py 0.005164 -0.010230 0.004892 0.014819 -0.000576 0.005043 7C 2pz -0.225081 0.386206 0.075550 -0.213318 -0.033077 -0.088667 7C 2px -0.154610 0.238420 0.085622 -0.181920 0.025299 0.283426 7C 2py 0.394600 -0.449279 -0.315278 0.369150 0.002921 0.080873 7C 3pz 0.124388 0.192133 -0.496526 0.327437 0.002455 -0.078673 7C 3px 0.001112 0.095254 -0.040887 0.064147 0.005985 0.203535 7C 3py 0.116950 0.096614 -0.360376 0.128310 -0.004549 0.037251 7C 1dz2 0.052611 -0.075936 -0.027046 0.074872 -0.055305 -0.056787 7C 1dxz 0.028890 -0.028717 -0.014314 0.034125 0.081450 0.108426 7C 1dyz -0.029792 0.031031 0.033750 -0.041489 0.059248 -0.005989 7C 1dx2y2 0.042011 -0.050967 -0.022582 0.037716 0.082946 -0.000281 7C 1dxy 0.002589 -0.004479 0.002519 0.007371 -0.110689 0.082226 7C 2dz2 0.197227 -0.251559 -0.054021 0.082193 -0.137126 0.097626 7C 2dxz 0.092603 -0.097334 -0.052189 0.040604 0.174553 -0.175231 7C 2dyz -0.091625 0.056498 0.223479 -0.096398 0.152398 -0.017160 7C 2dx2y2 0.124070 -0.204154 -0.022968 0.036580 0.231539 -0.011566 7C 2dxy -0.003646 -0.069471 0.080998 0.007863 -0.336280 -0.084617 7C 1f0 -0.013022 0.010675 0.037175 -0.010638 0.145057 0.243879 7C 1f+1 0.064312 -0.132941 -0.009352 0.089029 -0.137830 -0.234644 7C 1f-1 -0.021456 0.021308 0.020997 -0.010866 -0.069476 0.094246 7C 1f+2 -0.068993 0.104394 0.007850 -0.048901 -0.076551 -0.131741 7C 1f-2 -0.127113 0.164854 0.076174 -0.133252 0.044271 -0.327722 7C 1f+3 0.139803 -0.192289 -0.100833 0.149735 0.119724 -0.215701 7C 1f-3 -0.115940 0.137776 0.115632 -0.141057 0.038931 -0.024394 8C 1s 0.002010 0.000043 -0.002503 -0.001346 0.000111 0.000074 8C 2s 0.001551 0.000510 -0.001800 -0.001058 0.000128 0.000128 8C 3s 0.025825 -0.053796 -0.045520 -0.015793 0.001248 -0.003272 8C 4s -0.180306 0.287981 0.263867 0.090929 -0.015879 0.015739 8C 5s -0.106687 -0.597439 -0.094115 0.308367 -0.019665 -0.010603 8C 1pz -0.000857 0.003097 -0.005362 -0.011845 0.002224 0.001713 8C 1px 0.000680 0.002225 -0.001169 -0.003822 -0.004477 -0.004239 8C 1py 0.002271 -0.006297 -0.005652 -0.008369 -0.000498 -0.001998 8C 2pz 0.050064 -0.091681 -0.017374 0.081474 -0.034504 -0.025438 8C 2px 0.006491 -0.080202 -0.008643 0.045237 0.100691 0.068256 8C 2py -0.031241 0.236966 0.055237 0.018248 0.009265 0.024642 8C 3pz 0.023372 0.030321 -0.009310 -0.091820 -0.030137 0.002231 8C 3px 0.009740 0.027228 -0.009238 -0.039939 0.067415 0.003088 8C 3py -0.004873 -0.120884 -0.026553 0.039128 0.001694 0.002618 8C 1dz2 -0.001375 -0.001815 0.006175 0.005885 0.008041 0.021628 8C 1dxz 0.001229 0.003913 0.003808 -0.000816 -0.013694 -0.028438 8C 1dyz 0.002489 -0.005698 -0.005592 -0.007067 -0.001239 -0.022233 8C 1dx2y2 0.000170 -0.013693 0.005646 0.010934 -0.001887 -0.032128 8C 1dxy -0.000883 -0.005783 -0.002468 0.001661 -0.006398 0.046282 8C 2dz2 -0.018335 -0.024988 -0.003423 -0.015030 -0.075438 0.064846 8C 2dxz -0.008357 0.019416 0.003626 -0.025813 0.103185 -0.088505 8C 2dyz 0.021727 -0.101735 -0.030763 0.007558 0.012343 -0.056930 8C 2dx2y2 -0.011198 -0.028318 0.032439 0.017419 0.025151 -0.083500 8C 2dxy -0.006900 -0.053416 -0.006153 0.017887 0.043012 0.094331 8C 1f0 0.003485 0.006474 -0.005756 -0.007088 -0.006804 0.005798 8C 1f+1 0.022321 0.004276 -0.032490 -0.023101 0.007325 -0.015280 8C 1f-1 0.001450 0.007732 -0.006113 -0.007229 0.004963 0.031331 8C 1f+2 -0.023357 -0.001986 0.028645 0.020944 0.003531 0.061277 8C 1f-2 -0.003070 0.011784 0.011338 0.002687 -0.007696 -0.042985 8C 1f+3 0.004919 -0.008265 -0.017576 -0.007149 -0.009206 0.075157 8C 1f-3 0.005381 0.018128 -0.012327 -0.005013 -0.000893 0.076908 9C 1s 0.001727 -0.002515 -0.000073 0.001156 -0.000128 -0.000039 9C 2s 0.001371 -0.001829 -0.000504 0.000969 -0.000130 -0.000066 9C 3s 0.012460 -0.042337 0.051600 0.007358 -0.003596 0.001549 9C 4s -0.097401 0.252077 -0.277838 -0.034974 0.030569 -0.001660 9C 5s -0.281393 -0.091824 0.600840 -0.311092 0.005773 0.021497 9C 1pz -0.000847 0.004357 -0.006108 -0.005797 0.002028 0.000802 9C 1px -0.001148 0.003447 -0.001304 -0.004545 -0.004395 -0.006283 9C 1py 0.000256 -0.005591 -0.003220 0.012708 -0.001598 -0.001078 9C 2pz -0.030373 -0.048180 0.235227 -0.029411 -0.054473 -0.024140 9C 2px -0.002333 -0.013281 0.052590 0.011958 0.096734 0.101378 9C 2py 0.011924 -0.013524 0.104526 -0.116077 0.016586 0.019070 9C 3pz 0.040522 0.023597 -0.115335 0.050297 -0.030615 -0.000744 9C 3px 0.004675 0.006252 -0.048245 -0.004078 0.061289 -0.009291 9C 3py 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34O 1px 0.011956 -0.005440 -0.014307 -0.007125 0.010360 0.012570 34O 1py 0.023869 0.012833 -0.031442 -0.023053 0.034110 0.021991 34O 2pz -0.123027 -0.084663 0.183271 0.136175 -0.168782 0.138126 34O 2px -0.074987 0.114149 0.116996 0.052441 -0.044629 -0.029850 34O 2py -0.083941 -0.099063 0.113964 0.107878 -0.143817 -0.116977 34O 3pz -0.115902 -0.262467 0.037291 0.019060 -0.148970 0.153139 34O 3px -0.074125 0.154158 0.107433 -0.028039 -0.003653 0.164424 34O 3py -0.170611 0.184711 0.231231 0.049374 -0.154615 -0.218042 34O 1dz2 -0.151334 -0.040513 0.095609 -0.062416 -0.021307 -0.008880 34O 1dxz 0.266213 0.214080 -0.367106 -0.295516 0.301200 0.050111 34O 1dyz -0.049316 0.031091 0.098037 0.109759 -0.077858 -0.138478 34O 1dx2y2 0.028177 0.071491 -0.064816 -0.139202 0.081845 -0.159018 34O 1dxy 0.226965 0.087888 -0.276782 -0.196528 0.193051 -0.150380 34O 2dz2 0.131440 0.011062 -0.089734 0.051132 0.031669 0.013650 34O 2dxz -0.314542 -0.252698 0.429215 0.349258 -0.362423 0.082006 34O 2dyz 0.068880 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-0.013273 -0.031521 -0.039915 35O 1px -0.011427 0.014752 0.016399 -0.016707 -0.013803 0.006270 35O 1py 0.035503 -0.045291 -0.020820 0.023816 0.044438 -0.026638 35O 2pz 0.088212 -0.095986 -0.064363 0.072503 0.135301 0.207438 35O 2px 0.056242 -0.005876 -0.166385 0.085893 0.056291 -0.006469 35O 2py -0.138655 0.228854 0.030102 -0.120165 -0.180304 0.138514 35O 3pz 0.110800 -0.207470 0.255745 -0.036860 0.135190 0.279821 35O 3px 0.092226 0.096880 -0.244004 0.053020 0.098762 0.246106 35O 3py -0.157763 0.120355 0.171277 -0.025122 -0.137340 0.283811 35O 1dz2 0.077325 -0.035682 0.044938 -0.118229 -0.023738 0.183029 35O 1dxz -0.163142 0.248190 0.040271 -0.165397 -0.172316 0.100862 35O 1dyz -0.101068 0.084277 0.082686 -0.008677 -0.032035 0.234542 35O 1dx2y2 -0.197462 0.271924 0.135629 -0.252587 -0.251076 -0.156008 35O 1dxy 0.288414 -0.297751 -0.187730 0.169829 0.225544 -0.019192 35O 2dz2 -0.044551 -0.009547 -0.026820 0.112364 0.037589 -0.125707 35O 2dxz 0.200127 -0.287549 -0.060057 0.191766 0.239784 0.094436 35O 2dyz 0.093954 -0.080149 -0.070593 0.013367 0.058182 -0.118520 35O 2dx2y2 0.249049 -0.323123 -0.203833 0.299292 0.294612 0.024542 35O 2dxy -0.312899 0.363100 0.179923 -0.205185 -0.282952 0.072497 35O 1f0 -0.051487 0.073414 0.007677 -0.057241 -0.102225 -0.135840 35O 1f+1 0.009384 -0.017337 0.000240 0.015711 0.022253 0.105640 35O 1f-1 0.055605 -0.066344 -0.041743 0.049255 0.064689 0.015543 35O 1f+2 0.086486 -0.115726 -0.032902 0.070339 0.087913 0.090876 35O 1f-2 0.048375 -0.063189 -0.000288 0.025753 0.065074 0.161037 35O 1f+3 -0.172012 0.220616 0.125823 -0.166268 -0.179809 0.147772 35O 1f-3 0.061634 -0.063839 -0.043191 0.037872 0.074425 0.016915 702 703 704 705 706 707 6.90285 6.91212 6.91518 6.95718 6.95828 6.98094 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.002133 0.000229 0.000053 0.001806 0.001764 -0.001211 0Cu 2s -0.004490 0.000501 0.000116 0.003659 0.002741 -0.002365 0Cu 3s -0.036953 0.003980 0.000936 0.031024 0.028889 -0.020642 0Cu 4s 0.075649 -0.009505 -0.001482 -0.065561 -0.056259 0.043995 0Cu 5s -0.218320 0.019849 -0.027559 0.235085 0.316732 -0.153092 0Cu 6s 0.013186 0.022797 0.023352 -0.013896 -0.133056 0.012867 0Cu 1pz -0.000137 -0.002608 0.006913 0.001196 0.001103 -0.001279 0Cu 1px -0.000460 0.000769 0.002424 -0.001982 -0.000260 0.002705 0Cu 1py -0.000309 -0.006606 -0.002088 0.000119 0.000534 0.000129 0Cu 2pz 0.000599 0.012953 -0.033515 -0.004706 -0.005154 0.005032 0Cu 2px 0.002296 -0.004258 -0.011693 0.007137 -0.001046 -0.010241 0Cu 2py 0.001363 0.031901 0.010646 -0.000971 -0.004334 -0.000220 0Cu 3pz -0.001889 -0.047219 0.114966 0.007394 0.017225 -0.007748 0Cu 3px -0.008447 0.018401 0.039983 -0.004719 0.021653 0.012071 0Cu 3py -0.003417 -0.108618 -0.041863 0.006618 0.031290 -0.002483 0Cu 1dz2 0.009757 0.005795 -0.004339 -0.011940 0.008863 -0.028344 0Cu 1dxz -0.002686 -0.002591 0.007311 -0.001212 0.002096 -0.020185 0Cu 1dyz 0.029016 0.001011 0.004319 0.011961 -0.000657 0.004536 0Cu 1dx2y2 0.006660 0.002751 0.005334 -0.027661 0.005164 0.001872 0Cu 1dxy 0.012624 -0.009052 -0.002591 -0.006382 -0.000806 0.001879 0Cu 2dz2 -0.046287 -0.019253 0.015078 0.032065 -0.029887 0.090301 0Cu 2dxz 0.013634 0.007246 -0.025547 -0.003748 -0.013509 0.067742 0Cu 2dyz -0.133517 -0.004174 -0.015899 -0.039352 0.000057 -0.013483 0Cu 2dx2y2 -0.030012 -0.005462 -0.019066 0.095098 -0.005667 -0.016929 0Cu 2dxy -0.057828 0.033720 0.008077 0.024203 0.005341 -0.012018 0Cu 3dz2 0.188383 0.051112 -0.043320 -0.028586 0.072665 -0.198752 0Cu 3dxz -0.058983 -0.017038 0.078631 0.052867 0.057780 -0.171446 0Cu 3dyz 0.535218 0.014044 0.063011 0.089570 0.014165 0.022242 0Cu 3dx2y2 0.119073 0.000229 0.060850 -0.243370 -0.025977 0.098342 0Cu 3dxy 0.232256 -0.115714 -0.019110 -0.072285 -0.010974 0.056965 0Cu 4pz 0.013827 0.315520 -0.783764 -0.039032 -0.136161 0.027177 0Cu 4px 0.049188 -0.098337 -0.281182 -0.039293 -0.160720 0.004592 0Cu 4py 0.012146 0.760022 0.309619 -0.061273 -0.286392 0.031957 0Cu 4dz2 0.359962 0.032376 -0.098713 0.138269 0.012839 -0.041371 0Cu 4dxz -0.091356 -0.042988 0.053556 0.084748 0.062418 -0.024929 0Cu 4dyz 0.976898 0.041129 -0.152051 0.005383 -0.058675 -0.108576 0Cu 4dx2y2 0.160854 0.046491 0.039979 -0.093918 -0.177047 0.184007 0Cu 4dxy 0.386781 -0.015818 -0.084838 -0.032679 0.005143 0.028708 0Cu 1f0 0.006971 0.009181 0.012878 -0.003052 -0.013358 0.002888 0Cu 1f+1 -0.011830 0.009096 -0.012675 0.000301 -0.000250 -0.002249 0Cu 1f-1 0.015089 0.027779 -0.008832 -0.001802 -0.017845 -0.000318 0Cu 1f+2 0.010695 -0.003512 0.030346 0.003096 0.016075 -0.002214 0Cu 1f-2 -0.028070 0.022489 0.013057 -0.000643 -0.009118 -0.001581 0Cu 1f+3 0.004538 -0.004833 -0.022459 0.002565 0.011384 -0.002098 0Cu 1f-3 0.018984 0.015881 0.007041 0.003481 0.002323 -0.003506 1Cu 1s 0.002119 0.000181 0.000025 -0.001392 0.002093 0.001221 1Cu 2s 0.004423 0.000401 0.000051 -0.003007 0.003433 0.002387 1Cu 3s 0.036647 0.003152 0.000438 -0.024230 0.034583 0.020814 1Cu 4s -0.074702 -0.007793 -0.000372 0.052271 -0.068507 -0.044378 1Cu 5s 0.216504 0.013944 -0.031497 -0.161800 0.358680 0.154942 1Cu 6s -0.015874 0.022284 0.024198 -0.015326 -0.133656 -0.013421 1Cu 1pz -0.000105 0.002594 -0.006913 0.000994 -0.001402 -0.001307 1Cu 1px -0.000520 -0.000773 -0.002408 -0.001847 0.000649 0.002683 1Cu 1py -0.000212 0.006607 0.002068 -0.000030 -0.000536 0.000126 1Cu 2pz 0.000447 -0.012892 0.033513 -0.003786 0.006333 0.005206 1Cu 2px 0.002595 0.004268 0.011592 0.007047 -0.000385 -0.010118 1Cu 2py 0.000892 -0.031901 -0.010585 0.000151 0.004387 -0.000219 1Cu 3pz -0.001425 0.047107 -0.114876 0.004438 -0.019106 -0.008755 1Cu 3px -0.009470 -0.018311 -0.039463 -0.008835 -0.020397 0.011502 1Cu 3py -0.001751 0.108538 0.041978 -0.000977 -0.031783 -0.002332 1Cu 1dz2 -0.009495 0.005982 -0.004557 0.013449 0.006212 0.028443 1Cu 1dxz 0.002768 -0.002619 0.007100 0.001676 0.001592 0.019999 1Cu 1dyz -0.029052 0.001477 0.004383 -0.011923 0.002326 -0.004444 1Cu 1dx2y2 -0.006558 0.002948 0.005721 0.028108 -0.001067 -0.002055 1Cu 1dxy -0.012773 -0.008843 -0.002440 0.006033 -0.002017 -0.001793 1Cu 2dz2 0.045555 -0.020063 0.015710 -0.037359 -0.022690 -0.090574 1Cu 2dxz -0.013837 0.007392 -0.024749 0.000711 -0.013419 -0.067268 1Cu 2dyz 0.133504 -0.006340 -0.016280 0.038976 -0.009791 0.013133 1Cu 2dx2y2 0.029733 -0.006284 -0.020458 -0.093957 0.015292 0.017442 1Cu 2dxy 0.058344 0.032735 0.007417 -0.022363 0.009948 0.011790 1Cu 3dz2 -0.187449 0.053791 -0.044461 0.042520 0.066005 0.199466 1Cu 3dxz 0.058774 -0.017476 0.075942 -0.039416 0.066617 0.170995 1Cu 3dyz -0.534091 0.022704 0.065107 -0.086854 0.037121 -0.020075 1Cu 3dx2y2 -0.118340 0.003231 0.065112 0.231408 -0.077937 -0.098930 1Cu 3dxy -0.233687 -0.111657 -0.016743 0.067867 -0.025020 -0.056366 1Cu 4pz 0.010717 -0.313609 0.780728 -0.014569 0.147301 0.036481 1Cu 4px 0.055101 0.097613 0.277396 -0.006315 0.167271 0.008958 1Cu 4py 0.000300 -0.758454 -0.312128 0.007535 0.289944 0.029665 1Cu 4dz2 -0.361450 0.040145 -0.096789 -0.133222 0.048605 0.041504 1Cu 4dxz 0.091193 -0.045837 0.050786 -0.066966 0.075933 0.024701 1Cu 4dyz -0.975180 0.061466 -0.146532 -0.017680 -0.049212 0.103461 1Cu 4dx2y2 -0.163992 0.048513 0.043034 0.053278 -0.193688 -0.185418 1Cu 4dxy -0.387311 -0.006645 -0.082805 0.033281 0.001518 -0.031247 1Cu 1f0 0.006780 -0.009232 -0.013023 0.000128 0.013655 0.002651 1Cu 1f+1 -0.011871 -0.008978 0.012636 0.000169 0.000413 -0.001953 1Cu 1f-1 0.014686 -0.028024 0.008517 0.002184 0.017749 -0.000045 1Cu 1f+2 0.010455 0.003439 -0.030131 -0.000156 -0.016493 -0.002932 1Cu 1f-2 -0.028393 -0.022023 -0.013036 0.001600 0.008985 -0.001732 1Cu 1f+3 0.004713 0.004689 0.022512 -0.000269 -0.011474 -0.001614 1Cu 1f-3 0.018588 -0.016098 -0.007249 0.003056 -0.003204 -0.003752 2C 1s -0.000111 -0.000116 0.000155 -0.000110 0.000207 0.000555 2C 2s -0.000147 -0.000067 0.000071 -0.000052 0.000292 0.000460 2C 3s -0.001059 -0.010137 0.003825 -0.010644 -0.006995 0.021855 2C 4s 0.003871 0.065329 -0.022941 0.033194 0.007923 -0.122813 2C 5s 0.023271 -0.128293 0.226628 -0.071403 -0.011866 0.122127 2C 1pz 0.000335 -0.000907 -0.002369 0.001736 -0.002504 0.001166 2C 1px 0.000106 0.002077 0.006252 -0.006448 0.005979 -0.000024 2C 1py 0.000118 0.000245 0.001401 -0.001849 -0.000249 -0.001016 2C 2pz 0.005363 0.073669 0.006557 -0.020627 0.010489 -0.078229 2C 2px -0.036608 -0.076868 -0.091513 0.089107 -0.067020 0.028669 2C 2py -0.011574 0.005248 -0.032424 0.024364 -0.011660 -0.017874 2C 3pz -0.015628 -0.022982 0.071692 -0.021941 0.007356 0.024697 2C 3px 0.071790 -0.019679 -0.051523 0.026274 0.003215 0.000078 2C 3py 0.020084 -0.027035 0.014559 -0.006174 -0.002824 0.013758 2C 1dz2 0.028834 -0.014548 0.003735 0.014952 0.006140 -0.010495 2C 1dxz -0.048983 0.031026 -0.009123 -0.021513 -0.011294 0.008911 2C 1dyz 0.003753 0.003089 0.005822 -0.000633 -0.000387 -0.008068 2C 1dx2y2 0.001355 0.002028 0.009213 -0.005681 -0.000601 -0.001131 2C 1dxy -0.043148 0.016798 -0.026351 -0.007108 -0.007697 0.017478 2C 2dz2 0.039328 -0.015633 0.021921 0.006447 0.028956 -0.017589 2C 2dxz -0.077627 0.051070 -0.043850 -0.017882 -0.047134 0.013287 2C 2dyz 0.011170 -0.029340 -0.052898 0.049099 0.000299 -0.002673 2C 2dx2y2 0.012671 -0.063822 -0.059400 0.064754 0.001676 0.031697 2C 2dxy -0.082092 0.158738 0.081058 -0.128872 -0.047617 -0.062985 2C 1f0 0.064129 -0.049813 0.017462 0.030229 0.019693 -0.014343 2C 1f+1 -0.061757 0.049964 -0.019362 -0.027116 -0.022207 0.009033 2C 1f-1 0.017830 -0.006811 0.007907 0.006764 0.006892 -0.009657 2C 1f+2 -0.024060 0.016550 -0.002907 -0.013166 -0.007806 0.008926 2C 1f-2 -0.069287 0.047121 -0.029046 -0.023782 -0.020721 0.011641 2C 1f+3 -0.023512 0.010542 -0.010555 -0.008244 -0.010192 0.006804 2C 1f-3 0.015230 -0.012707 0.006125 0.005112 0.000572 -0.006600 3C 1s -0.000207 0.000117 -0.000186 0.000284 -0.000374 -0.000158 3C 2s -0.000262 0.000204 -0.000133 0.000213 -0.000212 -0.000061 3C 3s -0.005358 -0.003936 -0.002668 0.011510 -0.020080 -0.009080 3C 4s 0.021695 0.013809 0.035108 -0.075982 0.108757 0.047220 3C 5s 0.037417 -0.020036 -0.196769 0.122040 -0.108058 -0.196876 3C 1pz 0.000207 -0.002391 0.001515 -0.002797 0.003072 -0.002171 3C 1px -0.001191 0.006571 -0.000456 0.003277 -0.005676 0.005966 3C 1py -0.001157 0.001161 0.000476 0.000362 0.000565 -0.000533 3C 2pz -0.016046 0.033068 -0.011869 0.018838 -0.021721 0.037245 3C 2px 0.061106 -0.085289 0.080679 -0.093499 0.102778 -0.059761 3C 2py 0.015911 -0.021426 -0.027415 0.023638 -0.033933 -0.027270 3C 3pz 0.028477 0.024102 -0.036869 0.018056 -0.016964 -0.016769 3C 3px -0.069178 -0.054138 -0.008335 -0.003612 0.039247 -0.025520 3C 3py -0.023704 0.000127 0.039881 -0.021734 0.023224 0.038052 3C 1dz2 -0.030525 0.014587 0.010076 0.008008 -0.004728 -0.002518 3C 1dxz 0.040507 -0.020663 -0.010557 -0.014895 0.008581 0.004216 3C 1dyz 0.029111 -0.008414 -0.013989 -0.002681 -0.001280 0.004688 3C 1dx2y2 0.042499 -0.010024 -0.020796 -0.004496 0.000733 0.007904 3C 1dxy -0.062363 0.003865 0.031574 0.004619 -0.000363 -0.019703 3C 2dz2 -0.063866 -0.058186 0.098541 -0.050480 0.029967 -0.064314 3C 2dxz 0.084577 0.076921 -0.132177 0.071072 -0.044856 0.085991 3C 2dyz 0.052376 -0.003963 -0.055375 0.019238 -0.010883 0.003936 3C 2dx2y2 0.086081 0.001008 -0.082681 0.015786 -0.005024 0.035976 3C 2dxy -0.095341 0.064226 0.023673 0.045371 -0.054264 0.004767 3C 1f0 0.007229 -0.000349 -0.010815 0.001664 -0.004538 0.001983 3C 1f+1 -0.017230 0.003979 0.015736 -0.003305 0.007128 -0.001533 3C 1f-1 0.039001 -0.011998 -0.021302 -0.003971 0.004410 0.006681 3C 1f+2 0.072011 -0.020533 -0.041631 -0.005292 0.000142 0.014527 3C 1f-2 -0.055064 0.018357 0.028261 0.010250 -0.007990 -0.012360 3C 1f+3 0.091256 -0.014951 -0.057339 -0.009298 0.007564 0.026686 3C 1f-3 0.092604 -0.023704 -0.055890 -0.007475 0.005525 0.019673 4C 1s -0.000125 -0.000968 0.000260 -0.001521 -0.002503 0.003563 4C 2s -0.000364 -0.002904 0.001089 -0.004754 -0.004992 0.010416 4C 3s 0.021316 0.031567 -0.038401 0.067002 -0.048577 -0.128455 4C 4s -0.100731 -0.017007 0.152894 -0.119913 0.490444 0.154123 4C 5s -0.030081 0.017590 0.136427 0.026315 0.146692 -0.051722 4C 1pz 0.026148 -0.016878 0.013933 0.003997 -0.015998 -0.015855 4C 1px -0.075209 0.063570 -0.047948 0.019471 0.066953 -0.011792 4C 1py -0.014116 0.013500 -0.011606 0.009598 0.016320 -0.012799 4C 2pz 0.272148 0.096086 -0.006997 0.000618 0.147577 -0.070689 4C 2px -0.942884 -0.058479 0.052378 0.055838 0.158911 -0.029967 4C 2py -0.219851 0.009911 0.005593 0.018779 0.120163 -0.050657 4C 3pz 0.186558 -0.135835 0.277266 -0.023429 0.050975 0.056989 4C 3px -0.566003 0.118019 -0.033206 -0.070832 0.059205 0.110688 4C 3py -0.108443 -0.033265 0.160716 -0.030790 0.068504 0.063491 4C 1dz2 -0.016755 -0.005146 -0.063724 0.011093 -0.020682 0.051142 4C 1dxz 0.029196 0.000655 0.101697 -0.020419 0.023128 -0.053046 4C 1dyz -0.002853 0.041269 0.053046 -0.041082 -0.000092 -0.027936 4C 1dx2y2 0.004206 0.057721 0.077273 -0.045590 0.019467 -0.060884 4C 1dxy 0.018453 -0.109970 -0.087270 0.111740 0.052967 0.024049 4C 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-0.008292 5C 2dz2 -0.067956 0.148438 -0.143525 0.110827 -0.125595 0.138752 5C 2dxz 0.111625 -0.272149 0.268259 -0.196100 0.155506 -0.207878 5C 2dyz 0.112400 0.033047 0.051906 0.009424 -0.018849 -0.006493 5C 2dx2y2 0.118538 0.042783 0.053487 0.000588 0.055875 -0.032487 5C 2dxy -0.233013 -0.319293 0.155842 -0.234602 0.123945 -0.108308 5C 1f0 0.104687 0.069072 -0.101916 0.049756 -0.063009 0.063813 5C 1f+1 -0.030306 -0.101088 0.067615 -0.059803 0.026633 -0.048990 5C 1f-1 -0.138635 -0.011196 0.128664 -0.015705 0.019188 -0.061329 5C 1f+2 -0.317403 0.059253 0.190839 0.021375 0.013963 -0.078762 5C 1f-2 0.129283 -0.004664 -0.153211 0.020188 -0.029102 0.060011 5C 1f+3 -0.290830 0.208970 0.053645 0.119768 -0.074893 0.021608 5C 1f-3 -0.319095 0.145283 0.127871 0.087408 -0.036564 -0.043655 6C 1s -0.000548 -0.001212 -0.000246 -0.002563 -0.004390 0.001832 6C 2s -0.000864 -0.002815 -0.001194 -0.006470 -0.010292 0.004862 6C 3s -0.012501 0.004504 0.046396 0.053618 0.021409 -0.046759 6C 4s 0.087446 0.112017 -0.195659 0.041325 0.387046 -0.005521 6C 5s 0.033297 0.113422 -0.165788 0.078576 0.054343 -0.101556 6C 1pz -0.023063 -0.018186 -0.017837 -0.016570 -0.023486 0.017031 6C 1px 0.067488 0.041391 0.049051 0.030926 0.038707 -0.034141 6C 1py 0.015341 0.013463 0.011907 0.016380 0.023628 -0.015879 6C 2pz -0.334391 -0.021093 0.032975 -0.100271 -0.193213 0.087053 6C 2px 0.932683 -0.086960 -0.089205 0.125530 0.071490 -0.192840 6C 2py 0.194681 0.013074 -0.036925 0.112070 0.204547 -0.081585 6C 3pz -0.186651 -0.052171 0.101138 0.050825 0.001854 -0.062111 6C 3px 0.607944 0.055315 0.203320 0.024900 0.098584 -0.046610 6C 3py 0.112901 0.074740 -0.213343 -0.083768 -0.001524 0.097964 6C 1dz2 -0.019399 0.051773 -0.064366 -0.046465 -0.027268 -0.043515 6C 1dxz 0.027812 -0.100385 0.110864 0.057190 0.006679 0.093733 6C 1dyz 0.023534 0.014228 0.019842 -0.027427 -0.029563 0.018763 6C 1dx2y2 0.044130 0.029108 0.034557 -0.006938 0.020434 0.015568 6C 1dxy -0.057912 -0.118197 0.017157 0.118044 0.060399 0.007975 6C 2dz2 0.069574 0.146425 -0.142983 -0.134349 -0.096648 -0.138109 6C 2dxz -0.114652 -0.269035 0.269225 0.228105 0.111773 0.209382 6C 2dyz -0.110736 0.032526 0.052559 -0.011740 -0.014636 0.007605 6C 2dx2y2 -0.119128 0.045787 0.052869 0.008794 0.051941 0.030474 6C 2dxy 0.230475 -0.323710 0.154910 0.252684 0.066529 0.114066 6C 1f0 0.104154 -0.070442 0.100678 0.061031 0.049652 0.064743 6C 1f+1 -0.029511 0.101946 -0.067879 -0.064105 -0.013152 -0.050853 6C 1f-1 -0.138186 0.013892 -0.127230 -0.018420 -0.014148 -0.062334 6C 1f+2 -0.319376 -0.053829 -0.188607 0.020109 -0.015945 -0.080252 6C 1f-2 0.130146 0.002381 0.151932 0.025457 0.024106 0.061093 6C 1f+3 -0.293416 -0.202729 -0.051026 0.134726 0.047741 0.021078 6C 1f-3 -0.321877 -0.140407 -0.125199 0.096516 0.019870 -0.044053 7C 1s -0.000002 -0.001070 0.000356 0.000903 -0.002723 -0.003534 7C 2s 0.000097 -0.003051 0.001292 0.003482 -0.005878 -0.010283 7C 3s -0.021908 0.028628 -0.037760 -0.075232 -0.029553 0.125198 7C 4s 0.110390 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0.075442 -0.024755 7C 2dz2 -0.126271 -0.052031 -0.168665 -0.095347 0.102547 -0.102619 7C 2dxz 0.191545 0.042458 0.248993 0.070734 -0.119469 0.159804 7C 2dyz 0.005212 0.097174 0.174821 0.116587 0.006499 0.062373 7C 2dx2y2 0.028348 0.163711 0.230440 0.192021 -0.054821 0.099939 7C 2dxy 0.147860 -0.292433 -0.237417 -0.226317 0.068867 -0.150303 7C 1f0 -0.202385 -0.045738 0.200183 0.022004 0.029104 0.109339 7C 1f+1 0.201462 0.052633 -0.184044 0.000454 -0.003239 -0.128480 7C 1f-1 -0.059846 -0.107131 -0.025266 -0.056237 0.022730 -0.022905 7C 1f+2 0.121349 0.009919 -0.098698 -0.021072 -0.025317 -0.046995 7C 1f-2 0.246963 0.208447 -0.063734 0.113534 -0.092144 -0.054046 7C 1f+3 0.187062 0.183508 0.050642 0.119787 -0.077393 0.003535 7C 1f-3 0.045796 0.011342 0.044018 0.039378 -0.015872 -0.002849 8C 1s 0.000179 0.000101 -0.000194 -0.000358 -0.000307 0.000146 8C 2s 0.000244 0.000181 -0.000146 -0.000258 -0.000164 0.000051 8C 3s 0.004297 -0.003419 -0.002378 -0.015185 -0.017854 0.008762 8C 4s -0.016417 0.010783 0.033481 0.094642 0.091957 -0.044737 8C 5s -0.032483 -0.017601 -0.189436 -0.151399 -0.074634 0.189301 8C 1pz 0.000135 0.002242 -0.001426 -0.003359 -0.002301 -0.002042 8C 1px -0.001357 -0.006657 0.000501 0.004572 0.004815 0.005836 8C 1py -0.001334 -0.001158 -0.000374 0.000386 -0.000702 -0.000495 8C 2pz -0.015715 -0.030325 0.012107 0.023337 0.016104 0.034876 8C 2px 0.062637 0.085814 -0.081524 -0.114905 -0.080225 -0.059060 8C 2py 0.017842 0.018938 0.025123 0.028285 0.028813 -0.025415 8C 3pz 0.025998 -0.023789 0.035109 0.022440 0.011653 -0.015691 8C 3px -0.069406 0.056093 0.007726 -0.011199 -0.037184 -0.025120 8C 3py -0.022604 0.001161 -0.038985 -0.028814 -0.017082 0.036349 8C 1dz2 0.030511 0.013953 0.009693 -0.008990 -0.003103 0.002559 8C 1dxz -0.041080 -0.020018 -0.010378 0.016664 0.005442 -0.004284 8C 1dyz -0.029506 -0.007819 -0.013775 0.002554 -0.001802 -0.004964 8C 1dx2y2 -0.042686 -0.009118 -0.020349 0.004822 -0.000142 -0.008231 8C 1dxy 0.062451 0.002841 0.030999 -0.004991 0.000151 0.019979 8C 2dz2 0.062457 -0.058104 0.097144 0.054305 0.017154 0.064348 8C 2dxz -0.085294 0.078674 -0.133122 -0.079382 -0.028048 -0.088335 8C 2dyz -0.053509 -0.002023 -0.055288 -0.020824 -0.006868 -0.005996 8C 2dx2y2 -0.085870 0.003085 -0.080967 -0.015158 -0.000749 -0.037162 8C 2dxy 0.096474 0.063173 0.023076 -0.056830 -0.043305 -0.004004 8C 1f0 0.007048 0.000105 0.010517 0.002554 0.004000 0.001946 8C 1f+1 -0.018033 -0.003883 -0.015996 -0.004475 -0.006103 -0.001723 8C 1f-1 0.038894 0.011318 0.020802 -0.005202 -0.003703 0.006867 8C 1f+2 0.072660 0.019277 0.040820 -0.005824 0.000797 0.015057 8C 1f-2 -0.055136 -0.017410 -0.027638 0.012090 0.005980 -0.012505 8C 1f+3 0.091132 0.013344 0.056341 -0.011271 -0.005882 0.027204 8C 1f-3 0.093999 0.021988 0.055655 -0.009278 -0.004281 0.020765 9C 1s 0.000190 -0.000071 0.000082 0.000145 0.000167 -0.000566 9C 2s 0.000228 -0.000014 -0.000009 0.000109 0.000278 -0.000468 9C 3s 0.002399 -0.009495 0.003191 0.008474 -0.010188 -0.022365 9C 4s 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-0.009210 -0.017707 9C 2dz2 -0.038629 -0.015524 0.019623 -0.000734 0.029644 0.017323 9C 2dxz 0.079829 0.052000 -0.044480 0.009126 -0.050118 -0.015473 9C 2dyz -0.010824 -0.029970 -0.052234 -0.046963 0.011074 0.001472 9C 2dx2y2 -0.016559 -0.068595 -0.061398 -0.066301 0.017613 -0.033057 9C 2dxy 0.082955 0.153612 0.079480 0.111554 -0.073796 0.061889 9C 1f0 0.065402 0.049453 -0.017135 0.025749 -0.026462 -0.014665 9C 1f+1 -0.061034 -0.047549 0.019318 -0.020877 0.027355 0.009365 9C 1f-1 0.017768 0.006189 -0.007827 0.004923 -0.008335 -0.009741 9C 1f+2 -0.024797 -0.016504 0.003388 -0.011228 0.010906 0.009457 9C 1f-2 -0.069481 -0.046255 0.028668 -0.019168 0.025645 0.011871 9C 1f+3 -0.024592 -0.010693 0.011081 -0.006071 0.012085 0.007531 9C 1f-3 0.016612 0.013410 -0.006786 0.005083 -0.002010 -0.006761 10H 1s -0.027735 0.035587 0.010395 -0.029670 -0.005496 0.000250 10H 2s -0.042415 0.132312 0.084953 -0.121314 -0.008308 -0.041161 10H 3s -0.008511 -0.005083 0.012084 0.010911 -0.002818 -0.000860 10H 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-0.095223 30O 3py 0.646343 -0.297998 -0.225582 -0.073925 -0.004931 -0.042841 30O 1dz2 0.029303 -0.317159 0.230451 -0.251445 0.091373 -0.199043 30O 1dxz 0.175358 0.045006 -0.188192 0.066196 -0.112751 0.019940 30O 1dyz -0.110516 0.084115 -0.009439 0.120083 -0.125923 0.011189 30O 1dx2y2 -0.192978 -0.087281 0.139220 -0.077978 0.054850 -0.130538 30O 1dxy -0.210953 0.230655 0.038227 0.070574 -0.022656 0.097047 30O 2dz2 0.037669 0.343147 -0.311241 0.267118 -0.107580 0.247426 30O 2dxz -0.164886 -0.124074 0.179131 -0.129445 0.174083 -0.028863 30O 2dyz -0.040691 -0.053843 0.069843 -0.116510 0.151516 -0.019120 30O 2dx2y2 -0.032334 0.182805 -0.019311 0.125449 -0.081492 0.088382 30O 2dxy 0.265217 -0.269287 0.015797 -0.090659 0.004450 -0.142964 30O 1f0 0.014343 -0.023746 0.029483 0.005013 -0.029882 -0.035148 30O 1f+1 0.065336 0.138167 -0.146297 0.108431 -0.067246 0.091067 30O 1f-1 0.075345 0.059037 -0.092885 0.034336 -0.036947 0.047022 30O 1f+2 0.207176 -0.117955 -0.053867 -0.078221 0.048672 0.011545 30O 1f-2 -0.077679 0.000759 0.058385 -0.042534 0.069832 0.001585 30O 1f+3 0.185826 -0.160964 -0.030827 -0.079770 0.030954 -0.037071 30O 1f-3 0.121279 0.009766 -0.103723 -0.005083 0.017444 0.082783 31O 1s -0.000813 -0.000554 -0.000534 -0.001514 -0.001105 0.001300 31O 2s -0.002526 -0.001399 -0.001341 -0.005332 -0.003995 0.004506 31O 3s 0.064544 0.012109 0.013309 0.066014 0.051350 -0.054285 31O 4s -0.376861 -0.014972 -0.093687 -0.101877 -0.027487 0.064777 31O 5s -0.241446 0.140680 0.535337 -0.273046 -0.558114 0.285903 31O 1pz 0.037342 -0.025671 0.034372 0.033039 0.027935 0.010279 31O 1px 0.016119 -0.001234 0.022583 -0.026231 -0.032886 0.031247 31O 1py -0.059069 -0.038293 0.000046 0.007838 -0.013331 0.020459 31O 2pz -0.230316 0.143567 -0.122208 -0.155699 -0.119348 -0.065205 31O 2px -0.027309 -0.040553 -0.148272 0.107604 0.119472 -0.132779 31O 2py 0.350845 0.149434 -0.032569 -0.055032 0.058440 -0.086350 31O 3pz -0.514813 -0.039636 -0.245055 -0.091908 -0.106298 -0.037127 31O 3px 0.396958 -0.016324 -0.230622 0.064195 0.170075 -0.099113 31O 3py 0.652671 0.284894 0.221464 -0.077765 0.012097 -0.041082 31O 1dz2 -0.035012 -0.316133 0.230272 0.263926 0.032864 0.202658 31O 1dxz -0.175475 0.048817 -0.188005 -0.088675 -0.094803 -0.020668 31O 1dyz 0.113126 0.082452 -0.011917 -0.146642 -0.097394 -0.008761 31O 1dx2y2 0.190847 -0.091059 0.137302 0.087770 0.036322 0.132970 31O 1dxy 0.215955 0.226739 0.037730 -0.073847 -0.006515 -0.098842 31O 2dz2 -0.031724 0.343216 -0.310391 -0.282098 -0.044656 -0.251917 31O 2dxz 0.163804 -0.127646 0.179829 0.163603 0.139995 0.029919 31O 2dyz 0.038548 -0.055230 0.071570 0.147517 0.121524 0.017301 31O 2dx2y2 0.036610 0.182861 -0.019526 -0.141788 -0.053366 -0.090209 31O 2dxy -0.270049 -0.264033 0.016423 0.089888 -0.014497 0.145521 31O 1f0 0.015168 0.022911 -0.028409 0.012164 0.028445 -0.035375 31O 1f+1 0.063760 -0.138850 0.146073 0.119465 0.040838 0.092823 31O 1f-1 0.074318 -0.060702 0.092383 0.041054 0.027863 0.048133 31O 1f+2 0.209039 0.114154 0.051935 -0.088441 -0.031727 0.011976 31O 1f-2 -0.077603 0.001189 -0.058992 -0.056897 -0.058521 0.001531 31O 1f+3 0.188635 0.157923 0.029471 -0.086163 -0.014196 -0.037726 31O 1f-3 0.122226 -0.011100 0.102319 -0.010621 -0.017179 0.084175 32O 1s -0.000186 -0.004817 0.001302 0.007945 -0.016315 -0.012535 32O 2s -0.000614 -0.016631 0.004507 0.027891 -0.057153 -0.043960 32O 3s 0.008582 0.249446 -0.068245 -0.435349 0.890477 0.686820 32O 4s -0.027007 -0.583919 0.165957 1.055535 -2.118881 -1.652118 32O 5s 0.038957 -0.005594 -0.022956 0.038756 -0.237614 -0.111299 32O 1pz 0.000287 0.011415 0.000947 -0.012263 0.056293 0.063683 32O 1px -0.002776 -0.036982 0.010202 0.067928 -0.115653 -0.088378 32O 1py -0.000203 0.032415 -0.011759 -0.064279 0.134678 0.098908 32O 2pz 0.000571 -0.059811 -0.010351 0.064718 -0.323006 -0.351611 32O 2px 0.006255 0.193485 -0.055923 -0.362122 0.659199 0.477965 32O 2py -0.001345 -0.204958 0.062875 0.395478 -0.817431 -0.615034 32O 3pz -0.079662 0.004704 -0.041918 0.033140 -0.109231 -0.092832 32O 3px -0.004151 0.023990 -0.043397 -0.104830 0.150044 0.136740 32O 3py 0.005732 0.005678 0.002115 0.064298 -0.140273 -0.099701 32O 1dz2 0.023011 0.107324 -0.051515 -0.150855 0.350192 0.313227 32O 1dxz -0.016543 0.068040 0.004383 -0.163778 0.286069 0.207204 32O 1dyz 0.007989 0.019531 0.021896 -0.004996 0.064388 0.087678 32O 1dx2y2 -0.030122 -0.000798 0.025984 0.058441 -0.053304 -0.070106 32O 1dxy -0.005826 -0.083975 0.007098 0.104080 -0.134415 -0.117463 32O 2dz2 -0.025295 -0.177592 0.065501 0.277146 -0.651250 -0.564119 32O 2dxz 0.016606 -0.121773 0.016464 0.277120 -0.474455 -0.329246 32O 2dyz -0.009059 -0.033490 -0.026732 0.018201 -0.160349 -0.194571 32O 2dx2y2 0.028588 -0.002605 -0.021547 -0.047467 0.053962 0.080797 32O 2dxy 0.005991 0.143081 -0.028638 -0.227285 0.366807 0.279405 32O 1f0 -0.002779 -0.101238 0.025066 0.161089 -0.343693 -0.260182 32O 1f+1 0.004633 0.065107 -0.021750 -0.102176 0.212296 0.156860 32O 1f-1 -0.012374 -0.131337 0.035332 0.207765 -0.473617 -0.388088 32O 1f+2 -0.003355 0.063534 -0.010346 -0.099587 0.224119 0.168692 32O 1f-2 0.009122 -0.076079 0.019192 0.150438 -0.244982 -0.158665 32O 1f+3 -0.002737 0.015466 -0.004468 -0.021310 0.049286 0.031332 32O 1f-3 -0.005698 0.036982 -0.010875 -0.068544 0.125004 0.071843 33O 1s 0.001008 0.000068 -0.000067 -0.000489 -0.000759 0.000219 33O 2s 0.003048 -0.000149 0.000112 -0.001825 -0.002362 0.000960 33O 3s -0.060450 0.003433 -0.003660 0.028519 0.041372 -0.019656 33O 4s 0.290226 0.032831 0.004579 -0.077981 -0.191989 0.081865 33O 5s 0.298092 -0.377055 0.117686 -0.165445 0.080803 0.081423 33O 1pz -0.052397 0.002433 0.033100 0.004814 -0.017122 0.028463 33O 1px 0.004378 -0.006575 0.024048 0.006785 -0.001424 0.002810 33O 1py -0.033777 -0.040919 -0.020160 -0.032991 0.001871 -0.000382 33O 2pz 0.305779 -0.041605 -0.130839 -0.055282 0.025100 -0.101068 33O 2px -0.059050 0.071109 -0.143056 0.007733 0.049902 -0.077267 33O 2py 0.175657 0.175968 0.092488 0.156010 -0.033234 0.018123 33O 3pz 0.616458 0.228063 -0.322421 -0.000928 -0.032416 -0.137787 33O 3px -0.466499 0.027868 -0.012213 0.000436 0.067338 -0.015700 33O 3py 0.187357 0.285221 -0.007594 0.093954 -0.073157 0.028185 33O 1dz2 0.092811 0.198959 0.247704 0.250656 -0.169545 0.153376 33O 1dxz 0.175188 0.091178 -0.112068 0.043917 0.060306 -0.049271 33O 1dyz 0.124496 -0.044021 -0.229489 -0.126119 0.008100 -0.128924 33O 1dx2y2 -0.151819 -0.070643 0.044738 -0.014657 0.025920 0.086114 33O 1dxy 0.026358 0.202061 0.190810 0.141522 -0.018482 0.119577 33O 2dz2 0.049555 -0.147513 -0.354597 -0.244090 0.153652 -0.217882 33O 2dxz -0.237861 -0.056308 0.123487 -0.012313 -0.052023 0.059968 33O 2dyz -0.037816 0.124370 0.225578 0.169908 -0.044957 0.124132 33O 2dx2y2 0.074210 0.009900 0.041996 0.002524 -0.019203 -0.026784 33O 2dxy -0.122647 -0.287903 -0.213314 -0.206761 0.059956 -0.125305 33O 1f0 0.083485 0.020766 -0.091896 0.001542 -0.008892 -0.049555 33O 1f+1 -0.162985 0.007178 0.189691 0.059492 -0.031609 0.118910 33O 1f-1 0.085062 0.050773 0.014167 0.049106 -0.018778 -0.013751 33O 1f+2 -0.037057 -0.025563 0.035889 -0.005222 0.018930 0.027665 33O 1f-2 -0.122849 -0.152134 -0.068880 -0.114688 0.059348 -0.016415 33O 1f+3 -0.082060 -0.050203 0.056283 -0.013601 0.018678 0.032429 33O 1f-3 -0.068920 -0.113886 -0.089222 -0.089422 0.038888 -0.052767 34O 1s 0.000574 -0.000103 0.000440 0.000322 -0.000916 -0.000487 34O 2s 0.001498 -0.000761 0.001073 0.001303 -0.003000 -0.001849 34O 3s -0.045940 0.014526 -0.015195 -0.018410 0.041933 0.025910 34O 4s 0.315775 -0.018090 0.090301 0.023093 -0.123290 -0.036845 34O 5s 0.178715 -0.313560 -0.278921 0.189667 -0.037880 -0.273468 34O 1pz -0.035631 0.019454 -0.040310 -0.019028 -0.017609 -0.020835 34O 1px -0.026065 0.014513 -0.001477 -0.009667 0.007476 0.006339 34O 1py 0.052815 0.035829 -0.001344 -0.027392 0.001026 -0.001682 34O 2pz 0.179146 -0.084603 0.187539 0.093373 0.080474 0.112449 34O 2px 0.197116 -0.115980 -0.024662 0.068608 -0.054779 -0.052412 34O 2py -0.288626 -0.152426 0.003811 0.130239 0.013172 0.021996 34O 3pz 0.134703 0.032402 0.235200 0.026866 0.066809 0.123414 34O 3px 0.794186 0.029012 0.191218 0.002893 0.030980 -0.017426 34O 3py -0.393859 -0.311166 -0.212811 0.121980 0.023626 0.006737 34O 1dz2 0.062377 0.070740 -0.011195 -0.093241 -0.005773 -0.078896 34O 1dxz 0.109993 0.274997 -0.181847 -0.261210 -0.143643 -0.150003 34O 1dyz -0.157334 -0.157238 -0.013804 0.112279 0.027326 0.057783 34O 1dx2y2 -0.274206 0.036539 -0.228726 -0.117414 -0.055092 -0.116490 34O 1dxy -0.109450 0.177072 -0.155958 -0.104996 -0.029277 -0.144395 34O 2dz2 -0.088972 -0.040652 0.004968 0.065450 0.011916 0.075698 34O 2dxz 0.051252 -0.281538 0.315528 0.285190 0.176722 0.219707 34O 2dyz 0.141794 0.156381 -0.011145 -0.116994 -0.034369 -0.064483 34O 2dx2y2 0.222678 -0.109794 0.178317 0.156762 0.049089 0.090495 34O 2dxy -0.111660 -0.280181 0.096375 0.180165 0.056467 0.144815 34O 1f0 -0.131056 0.067652 -0.130661 -0.065722 -0.047174 -0.082180 34O 1f+1 -0.017983 0.034167 -0.020273 -0.036295 -0.007568 -0.011518 34O 1f-1 0.066405 0.018942 0.033544 -0.004019 -0.001608 0.022817 34O 1f+2 0.132996 -0.062497 0.163762 0.066153 0.048910 0.090752 34O 1f-2 -0.065393 0.034117 -0.057353 -0.016873 -0.017907 -0.044178 34O 1f+3 0.135384 0.116565 0.009716 -0.095466 -0.023235 0.007961 34O 1f-3 0.217358 0.164010 0.015985 -0.120827 -0.041476 -0.036200 35O 1s -0.001144 -0.000843 0.000214 0.000594 -0.000778 -0.001629 35O 2s -0.003557 -0.002314 0.000254 0.001989 -0.002842 -0.005470 35O 3s 0.071316 0.023249 0.004032 -0.016737 0.030361 0.059623 35O 4s -0.327372 -0.069530 -0.015554 -0.016215 0.095060 -0.073867 35O 5s -0.408709 0.302226 -0.298284 0.015157 -0.712205 -0.108167 35O 1pz 0.043238 0.001350 -0.038983 0.000536 -0.007453 -0.028381 35O 1px 0.023921 -0.006699 -0.012836 -0.022090 0.048873 0.025228 35O 1py 0.036041 0.041148 0.024670 0.023981 0.001749 0.019423 35O 2pz -0.239939 -0.009611 0.174392 -0.002839 0.019281 0.143714 35O 2px -0.187471 0.098531 -0.008984 0.072141 -0.178434 -0.067470 35O 2py -0.219950 -0.158924 -0.142447 -0.139761 -0.001972 -0.076080 35O 3pz -0.255202 -0.230864 0.314202 -0.007718 0.141447 0.103981 35O 3px -0.681896 -0.014716 0.030911 -0.071556 -0.145996 0.100525 35O 3py -0.425958 -0.269450 0.035362 -0.157005 0.091302 0.027633 35O 1dz2 -0.166813 -0.191257 -0.029202 -0.130459 0.019777 -0.110379 35O 1dxz -0.052055 -0.140562 -0.222774 -0.181027 0.057562 -0.085590 35O 1dyz -0.132586 -0.070500 0.049191 -0.001372 0.106266 0.045045 35O 1dx2y2 0.162705 -0.109610 -0.331882 -0.190233 0.098634 -0.160688 35O 1dxy 0.078054 0.218386 0.129826 0.104429 0.040312 0.123820 35O 2dz2 0.167744 0.153322 0.059281 0.115754 0.012922 0.121365 35O 2dxz -0.120755 0.079699 0.337140 0.164292 -0.034560 0.160797 35O 2dyz 0.049147 0.031121 0.011181 -0.000873 -0.089318 -0.009472 35O 2dx2y2 -0.104478 0.222230 0.321136 0.248653 -0.163394 0.146002 35O 2dxy -0.167909 -0.276074 -0.187087 -0.161941 -0.042946 -0.154736 35O 1f0 0.130340 0.004689 -0.153356 -0.041801 -0.006246 -0.087778 35O 1f+1 -0.053003 -0.032199 0.038841 -0.035028 0.057027 0.051572 35O 1f-1 -0.010457 0.051475 0.049370 0.029745 0.009727 0.035885 35O 1f+2 -0.085982 -0.007335 0.106279 0.018993 0.005544 0.043051 35O 1f-2 -0.154938 -0.053043 0.105627 -0.011881 0.015844 0.059997 35O 1f+3 -0.110475 -0.193705 -0.122515 -0.150108 0.089878 -0.041788 35O 1f-3 0.039929 0.060545 0.055587 0.033185 0.039737 0.070833 708 709 710 711 712 713 7.02694 7.03476 7.04220 7.04307 7.08263 7.17646 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000123 0.001254 -0.000166 0.000190 -0.000206 0.000837 0Cu 2s 0.000195 0.006346 -0.000627 0.000644 -0.000377 0.001785 0Cu 3s 0.002024 0.027785 -0.003331 0.003696 -0.003469 0.014535 0Cu 4s -0.003888 -0.091131 0.009449 -0.009214 0.007179 -0.030301 0Cu 5s 0.016206 0.252860 -0.004933 0.131179 -0.061990 0.077194 0Cu 6s -0.018683 -0.302780 0.011325 -0.100432 0.023110 -0.082519 0Cu 1pz 0.004518 0.002995 0.000286 -0.001612 -0.002444 0.000696 0Cu 1px 0.001644 -0.008237 0.000778 0.001027 -0.001103 0.000042 0Cu 1py -0.000691 -0.000263 -0.000928 -0.006289 0.000633 -0.005179 0Cu 2pz -0.017895 -0.013792 -0.000779 0.006295 0.009220 -0.002979 0Cu 2px -0.006668 0.038459 -0.003410 -0.003750 0.004381 0.001055 0Cu 2py 0.002619 0.001786 0.003694 0.025549 -0.002470 0.017096 0Cu 3pz 0.021355 0.038711 -0.002080 -0.007239 -0.004896 0.006739 0Cu 3px 0.009549 -0.111922 0.008004 0.002545 -0.005099 -0.014726 0Cu 3py -0.001771 -0.009469 -0.004593 -0.037874 0.002279 0.014972 0Cu 1dz2 -0.008744 0.005226 0.008503 -0.000179 0.008805 -0.000598 0Cu 1dxz 0.013908 0.004300 -0.006861 -0.005180 -0.014745 -0.001384 0Cu 1dyz -0.004047 0.001751 -0.004171 0.006473 -0.009260 0.001558 0Cu 1dx2y2 0.005963 -0.007502 0.000781 0.005612 -0.005883 0.001404 0Cu 1dxy -0.005090 -0.005384 -0.003039 -0.019821 0.000003 -0.001709 0Cu 2dz2 0.028695 -0.021561 -0.029044 0.001867 -0.025211 0.000909 0Cu 2dxz -0.044526 -0.020929 0.017433 0.018045 0.042293 0.004139 0Cu 2dyz 0.013221 -0.008594 -0.007620 -0.016142 0.025763 -0.007432 0Cu 2dx2y2 -0.017733 0.033156 -0.007272 -0.019270 0.016924 -0.006350 0Cu 2dxy 0.016347 0.018371 0.001887 0.061162 -0.000726 0.013532 0Cu 3dz2 -0.063733 0.074073 0.090735 -0.016480 0.027145 0.000600 0Cu 3dxz 0.079093 0.080619 -0.030004 -0.032221 -0.052136 -0.005036 0Cu 3dyz -0.070939 0.036424 0.133740 0.002086 -0.047136 0.030931 0Cu 3dx2y2 0.020753 -0.119289 0.035222 0.031238 -0.021322 0.026047 0Cu 3dxy -0.045854 -0.048689 0.049456 -0.095564 -0.001874 -0.066482 0Cu 4pz 0.011719 -0.121904 -0.025709 0.020461 -0.093864 -0.023338 0Cu 4px -0.006107 0.316961 -0.037578 -0.014481 -0.008191 0.066705 0Cu 4py -0.016101 0.009093 -0.004795 0.027497 0.010156 -0.159995 0Cu 4dz2 0.273044 -0.035965 -0.063023 -0.003029 -0.168706 -0.048479 0Cu 4dxz -0.266971 -0.045767 0.045848 0.181645 0.262217 0.060057 0Cu 4dyz 0.310664 0.003004 -0.040732 -0.124842 0.177273 -0.016425 0Cu 4dx2y2 -0.074013 0.033966 -0.030165 -0.203203 0.167835 -0.039910 0Cu 4dxy 0.165336 -0.014557 0.042857 0.347497 0.019984 -0.092147 0Cu 1f0 -0.011266 0.006643 -0.003893 -0.011721 0.004635 -0.031740 0Cu 1f+1 0.007540 -0.004024 -0.008214 -0.005048 -0.009468 -0.004435 0Cu 1f-1 0.009728 0.001732 -0.001424 -0.027266 -0.014763 -0.044816 0Cu 1f+2 -0.023418 -0.006810 0.004975 -0.003400 0.023925 -0.013816 0Cu 1f-2 0.001437 -0.001786 -0.006999 -0.022882 0.008947 -0.051567 0Cu 1f+3 0.012393 -0.009462 0.000507 0.007671 -0.014611 0.030802 0Cu 1f-3 -0.006603 -0.002644 0.000994 -0.014469 0.000319 -0.028272 1Cu 1s 0.000121 -0.001273 0.000244 0.000118 -0.000205 -0.001041 1Cu 2s 0.000192 -0.006368 0.000861 0.000397 -0.000380 -0.002163 1Cu 3s 0.001991 -0.028082 0.004792 0.002303 -0.003466 -0.017984 1Cu 4s -0.003861 0.091602 -0.012912 -0.005471 0.007286 0.037030 1Cu 5s 0.015521 -0.254494 0.051665 0.121764 -0.063136 -0.085443 1Cu 6s -0.019859 0.303872 -0.044836 -0.091448 0.026539 0.090571 1Cu 1pz -0.004525 0.003007 0.000871 0.001454 0.002417 0.000743 1Cu 1px -0.001622 -0.008241 0.000381 -0.001190 0.001105 0.000049 1Cu 1py 0.000714 -0.000293 0.001149 0.006207 -0.000660 -0.005147 1Cu 2pz 0.017928 -0.013845 -0.003099 -0.005799 -0.009113 -0.003221 1Cu 2px 0.006584 0.038483 -0.001895 0.004509 -0.004404 0.001090 1Cu 2py -0.002700 0.001917 -0.004753 -0.025184 0.002548 0.016962 1Cu 3pz -0.021473 0.038848 0.000901 0.007715 0.004757 0.007646 1Cu 3px -0.009430 -0.112015 0.006252 -0.004704 0.005264 -0.015324 1Cu 3py 0.001718 -0.009765 0.008025 0.036925 -0.002098 0.015286 1Cu 1dz2 -0.008341 -0.005329 -0.008228 0.002670 0.008894 0.000586 1Cu 1dxz 0.014236 -0.004241 0.004617 -0.007101 -0.014869 0.001634 1Cu 1dyz -0.004056 -0.001855 0.006105 0.004687 -0.009449 -0.001561 1Cu 1dx2y2 0.006147 0.007483 0.000618 0.005521 -0.005372 -0.001546 1Cu 1dxy -0.005209 0.005309 -0.003495 -0.019795 0.000165 0.001637 1Cu 2dz2 0.027580 0.021865 0.028394 -0.007889 -0.025410 -0.000804 1Cu 2dxz -0.045535 0.020749 -0.010030 0.022646 0.042707 -0.004871 1Cu 2dyz 0.013649 0.008911 0.001743 -0.017333 0.026323 0.007397 1Cu 2dx2y2 -0.018085 -0.033067 0.002018 -0.020364 0.015351 0.006656 1Cu 2dxy 0.016762 -0.018148 0.017934 0.058728 -0.001248 -0.013338 1Cu 3dz2 -0.062282 -0.075342 -0.091871 0.014101 0.026937 -0.001356 1Cu 3dxz 0.081168 -0.080038 0.017061 -0.039906 -0.053324 0.005874 1Cu 3dyz -0.073897 -0.038667 -0.124967 0.043378 -0.048345 -0.031024 1Cu 3dx2y2 0.020433 0.118802 -0.025995 0.039986 -0.017755 -0.025664 1Cu 3dxy -0.047251 0.047639 -0.078072 -0.075116 -0.000544 0.066290 1Cu 4pz -0.012846 -0.121526 -0.030951 -0.008938 0.094265 -0.028346 1Cu 4px 0.005998 0.316825 -0.028008 0.025730 0.008195 0.070823 1Cu 4py 0.018680 0.010496 -0.015573 -0.021957 -0.011129 -0.162192 1Cu 4dz2 0.272808 0.038682 0.056743 -0.028299 -0.171475 0.054469 1Cu 4dxz -0.267936 0.047058 0.022547 0.189852 0.258803 -0.058589 1Cu 4dyz 0.310020 0.004904 -0.003852 -0.134729 0.179639 0.021020 1Cu 4dx2y2 -0.078222 -0.032828 -0.035075 -0.200711 0.173259 0.033413 1Cu 4dxy 0.164988 0.016783 0.069193 0.342111 0.021928 0.092976 1Cu 1f0 0.011375 0.006644 -0.000098 0.012434 -0.004692 -0.031740 1Cu 1f+1 -0.007653 -0.003971 -0.006067 0.007478 0.009363 -0.004668 1Cu 1f-1 -0.009656 0.001698 0.007547 0.026236 0.014532 -0.044714 1Cu 1f+2 0.023378 -0.006822 0.005538 0.001592 -0.023793 -0.014139 1Cu 1f-2 -0.001305 -0.001855 0.000621 0.023812 -0.009081 -0.051731 1Cu 1f+3 -0.012567 -0.009412 -0.001675 -0.007424 0.014673 0.030683 1Cu 1f-3 0.006834 -0.002677 0.005491 0.013353 -0.000421 -0.028445 2C 1s -0.000856 0.000312 0.000788 0.000034 -0.000698 -0.002834 2C 2s -0.000961 0.000397 0.000596 0.000117 -0.000806 -0.003510 2C 3s -0.003663 -0.000368 0.023329 0.002015 0.006070 0.051542 2C 4s 0.076846 -0.031754 -0.204101 -0.005164 0.033766 0.156465 2C 5s -0.382083 -0.028454 0.098159 0.031902 -0.224321 0.356948 2C 1pz 0.007429 -0.005282 -0.002390 -0.005207 0.000507 0.014811 2C 1px -0.013564 0.014937 0.009240 0.016749 0.012834 0.003997 2C 1py -0.001963 0.002916 0.002099 0.003659 0.005298 0.014409 2C 2pz 0.003160 0.046123 -0.083021 0.066580 0.095136 0.149421 2C 2px 0.215673 -0.198105 -0.171531 -0.209957 -0.141135 0.029906 2C 2py 0.087768 -0.046730 -0.104300 -0.048383 -0.005417 0.020201 2C 3pz -0.112256 0.012867 0.029341 0.022204 -0.046972 0.080895 2C 3px 0.034406 -0.053643 -0.001628 -0.015047 -0.063155 -0.017833 2C 3py -0.047868 -0.026406 -0.018175 0.020416 -0.045575 0.125162 2C 1dz2 0.011951 -0.000585 -0.001173 -0.009313 -0.001041 -0.000552 2C 1dxz -0.008137 0.000016 -0.007324 0.013543 0.012149 -0.000113 2C 1dyz 0.005124 -0.001324 -0.006084 -0.004826 0.004030 0.010763 2C 1dx2y2 -0.003218 -0.000967 0.002954 -0.003276 -0.003095 -0.006753 2C 1dxy -0.008589 0.002292 -0.003904 0.019591 0.006404 0.002629 2C 2dz2 -0.025914 0.046592 0.015794 0.039882 0.039070 0.029967 2C 2dxz 0.054218 -0.073794 -0.060766 -0.057846 -0.048169 0.002804 2C 2dyz 0.063231 -0.024233 -0.068717 -0.012569 0.000945 0.055809 2C 2dx2y2 0.039467 -0.023457 -0.007590 -0.027871 -0.037013 -0.032082 2C 2dxy -0.025047 -0.019294 -0.018735 -0.012606 0.021220 0.003956 2C 1f0 0.012671 0.005003 0.008055 -0.011631 -0.003153 0.014227 2C 1f+1 -0.005270 -0.009310 -0.019693 0.012211 0.011289 0.037586 2C 1f-1 0.002474 0.001827 -0.002290 -0.002053 0.002350 0.000891 2C 1f+2 -0.006861 -0.004677 0.004392 -0.000864 -0.005277 -0.031036 2C 1f-2 -0.003689 -0.009381 -0.017074 0.010429 -0.000097 -0.003788 2C 1f+3 0.009175 -0.014434 -0.009612 -0.005950 -0.007211 -0.004363 2C 1f-3 0.012479 -0.010666 -0.010740 -0.008565 -0.000934 0.031405 3C 1s 0.000907 -0.000234 0.000644 0.000084 0.000665 0.003814 3C 2s 0.001081 -0.000420 0.000564 0.000192 0.000687 0.005009 3C 3s 0.002778 0.007066 0.025524 0.003033 -0.002881 -0.104224 3C 4s -0.068532 -0.024531 -0.190183 -0.007810 -0.045735 -0.109274 3C 5s 0.352492 0.065084 0.090321 -0.064457 0.226831 -0.840538 3C 1pz 0.003547 -0.003967 0.002513 0.006001 -0.006058 -0.013685 3C 1px -0.014239 0.013618 -0.011046 -0.016258 0.011094 -0.005554 3C 1py -0.000145 0.002360 -0.004172 -0.003854 0.006297 0.024072 3C 2pz -0.098357 0.042776 -0.100287 -0.073731 0.017405 -0.018303 3C 2px 0.160000 -0.177433 0.135168 0.219258 -0.163382 -0.051469 3C 2py 0.094813 -0.012668 0.154240 0.035532 0.025448 0.176314 3C 3pz 0.061080 0.027180 -0.019239 -0.023595 0.032193 -0.222365 3C 3px 0.044673 -0.048562 0.023022 0.058489 0.000335 -0.136374 3C 3py -0.082966 -0.018951 -0.019983 0.008167 -0.064821 0.161997 3C 1dz2 0.007648 -0.002723 -0.001683 0.007808 -0.007031 -0.001713 3C 1dxz -0.013141 0.003134 -0.000153 -0.009408 0.006754 0.001595 3C 1dyz -0.000479 0.002407 0.007498 -0.006476 0.008132 0.009581 3C 1dx2y2 -0.000134 0.002841 0.008046 -0.010111 0.012649 0.003110 3C 1dxy 0.008071 -0.001622 -0.000445 0.016170 -0.004522 -0.000841 3C 2dz2 0.003684 0.000413 0.022376 0.032849 0.003663 -0.033052 3C 2dxz 0.003235 -0.006732 -0.016263 -0.034814 -0.015780 -0.045456 3C 2dyz 0.057081 -0.023780 0.068108 0.018613 -0.002259 0.058130 3C 2dx2y2 0.026493 -0.019738 0.040457 0.002765 -0.011273 0.044224 3C 2dxy -0.049907 0.074714 -0.052994 -0.079845 0.065770 0.056012 3C 1f0 -0.008845 0.011271 -0.006393 -0.012776 0.005088 -0.025753 3C 1f+1 0.003800 -0.006487 -0.001481 0.010959 -0.008114 -0.029247 3C 1f-1 0.001058 -0.002075 0.006823 -0.002567 0.001693 0.011963 3C 1f+2 0.004123 -0.008023 0.019373 -0.002896 0.000861 -0.007783 3C 1f-2 0.009141 -0.001721 0.000048 0.006300 0.000525 0.034634 3C 1f+3 -0.006380 -0.004088 0.003298 -0.015397 -0.000995 -0.030832 3C 1f-3 0.002564 -0.005263 0.022970 -0.012808 0.008887 0.058897 4C 1s -0.004148 0.001261 0.005777 0.000089 -0.004645 -0.011473 4C 2s -0.011504 0.002242 0.013222 0.000492 -0.012629 -0.023202 4C 3s 0.139981 -0.021251 -0.080513 -0.016005 0.096880 0.100525 4C 4s -0.167576 0.005514 -0.213321 0.049430 0.131139 0.568342 4C 5s -0.299898 0.017454 -0.123943 0.005165 0.005238 0.035548 4C 1pz 0.078216 -0.088687 -0.058523 -0.066046 -0.017347 0.038766 4C 1px -0.175801 0.262634 0.125115 0.205570 0.131948 0.026732 4C 1py -0.020497 0.050690 0.014505 0.040474 0.042436 0.033202 4C 2pz 0.336766 -0.317087 -0.377422 -0.317983 -0.114907 -0.019040 4C 2px -0.841266 0.980798 0.506739 0.951483 0.651115 0.139583 4C 2py -0.158406 0.202714 -0.037537 0.203613 0.174272 0.108900 4C 3pz -0.403645 -0.148592 -0.002577 -0.074712 -0.331193 0.322410 4C 3px -0.464517 0.458197 0.197559 0.423816 0.226661 0.132244 4C 3py -0.425183 0.094744 0.090261 0.104516 -0.111861 0.195570 4C 1dz2 0.036703 -0.049232 -0.024334 -0.025805 -0.045651 -0.073718 4C 1dxz -0.090059 0.097284 0.099753 0.035772 0.028010 -0.066361 4C 1dyz -0.012861 0.004999 0.002468 -0.015281 0.007981 -0.035067 4C 1dx2y2 0.005985 -0.004492 -0.037549 -0.013102 0.047703 0.100591 4C 1dxy -0.001573 0.061852 0.027974 0.065867 0.027074 0.044240 4C 2dz2 -0.053912 0.057604 0.130465 0.098787 -0.026245 -0.308187 4C 2dxz 0.032321 -0.035402 0.024914 -0.194351 -0.056981 -0.260401 4C 2dyz -0.121092 0.033119 0.081543 -0.032646 -0.006762 -0.219772 4C 2dx2y2 -0.060564 -0.018962 -0.070572 -0.040435 0.080502 0.353171 4C 2dxy 0.154169 -0.065166 -0.088098 -0.028264 -0.116245 0.095112 4C 1f0 -0.044893 0.044163 -0.004980 0.149863 0.044555 0.018523 4C 1f+1 0.069862 -0.045806 -0.002631 -0.145366 -0.024875 0.027420 4C 1f-1 -0.040098 0.016850 -0.003028 0.013153 0.033847 -0.030913 4C 1f+2 0.023675 -0.029805 0.003388 -0.085925 -0.036937 -0.017341 4C 1f-2 0.133169 -0.059599 0.000014 -0.133452 -0.082284 -0.037274 4C 1f+3 0.113804 -0.045956 -0.011979 -0.072037 -0.085951 0.007262 4C 1f-3 0.047653 -0.016973 0.002230 -0.016430 -0.010722 -0.007342 5C 1s 0.003325 0.000097 0.005922 -0.000591 0.005820 0.012214 5C 2s 0.010010 0.000408 0.014605 -0.001039 0.015070 0.020371 5C 3s -0.148882 0.007644 -0.105986 -0.004386 -0.097308 -0.075626 5C 4s 0.280578 -0.056101 -0.166435 0.053727 -0.241601 -0.409882 5C 5s 0.352508 -0.057514 -0.140368 -0.012334 -0.002183 0.371861 5C 1pz 0.051281 -0.078026 0.039011 0.064143 -0.058625 -0.023783 5C 1px -0.206512 0.247123 -0.174927 -0.193567 0.118873 -0.021946 5C 1py -0.020920 0.048997 -0.012379 -0.040649 0.052866 0.039126 5C 2pz 0.292588 -0.326478 0.113128 0.289223 -0.281424 0.129683 5C 2px -0.869337 0.894753 -0.729647 -0.888949 0.591743 0.067920 5C 2py -0.154951 0.230619 0.069791 -0.196617 0.265449 -0.122242 5C 3pz 0.416333 -0.141615 0.109428 0.113369 0.057890 -0.268307 5C 3px -0.145935 0.436394 -0.223171 -0.421426 0.359872 -0.215449 5C 3py -0.604797 0.086527 -0.094520 -0.050401 -0.185863 0.570352 5C 1dz2 0.051219 -0.026439 0.042748 -0.000446 0.000068 0.055222 5C 1dxz -0.043105 0.037955 -0.000173 -0.002028 0.063790 0.090296 5C 1dyz -0.024979 0.038984 -0.026378 -0.024863 0.028177 -0.035408 5C 1dx2y2 -0.059429 0.049884 -0.091172 -0.024793 -0.016596 -0.148058 5C 1dxy 0.036298 -0.072914 0.073683 0.072922 -0.034030 -0.065972 5C 2dz2 -0.034346 0.021949 -0.027849 -0.112576 0.011406 0.177680 5C 2dxz -0.014289 -0.024048 0.142643 0.148479 0.043043 0.395057 5C 2dyz -0.016271 -0.020437 -0.016994 0.055331 -0.065368 -0.234801 5C 2dx2y2 0.055944 -0.037625 -0.025527 0.094005 -0.112085 -0.647487 5C 2dxy -0.195012 0.052458 -0.083921 -0.035412 0.101504 -0.338117 5C 1f0 -0.013604 0.027167 -0.015010 -0.072398 0.009143 -0.053628 5C 1f+1 -0.031416 -0.005103 0.004888 0.046572 -0.000887 -0.041134 5C 1f-1 0.025128 -0.028489 0.008101 0.081546 -0.025131 -0.028098 5C 1f+2 0.091275 -0.065777 0.027161 0.146800 -0.072336 -0.051629 5C 1f-2 -0.008360 0.023244 -0.004509 -0.072251 0.025443 -0.010139 5C 1f+3 0.105713 -0.063832 -0.014779 0.084977 -0.117964 -0.017898 5C 1f-3 0.128016 -0.070531 0.004921 0.125348 -0.088564 -0.012444 6C 1s 0.003287 -0.000087 -0.005865 0.001425 0.005726 -0.011220 6C 2s 0.009838 -0.000314 -0.014302 0.003993 0.014908 -0.017768 6C 3s -0.144723 -0.012370 0.099142 -0.043364 -0.097883 0.057353 6C 4s 0.268755 0.077431 0.180021 0.011179 -0.231987 0.370715 6C 5s 0.351527 0.065292 0.127391 -0.058184 0.000509 -0.385722 6C 1pz -0.050353 -0.077423 0.016874 -0.072611 0.058436 -0.021449 6C 1px 0.203692 0.247431 -0.106152 0.240157 -0.119168 -0.018910 6C 1py 0.021077 0.049160 0.000855 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0.002074 0.003724 -0.000170 -0.000718 32O 2s -0.002864 -0.010609 0.007245 0.013397 -0.000461 -0.002225 32O 3s 0.048777 0.135031 -0.113589 -0.217095 0.005119 0.027605 32O 4s -0.119454 -0.369897 0.272303 0.516138 -0.006397 -0.072411 32O 5s -0.039640 0.437767 0.039182 0.165942 -0.012222 0.114888 32O 1pz -0.144565 0.015293 0.211558 -0.049763 -0.194621 0.000593 32O 1px -0.061383 0.009343 0.094945 0.022921 -0.071912 -0.007485 32O 1py 0.012081 0.006287 -0.019245 -0.022617 0.004171 0.001295 32O 2pz 0.807027 -0.084723 -1.203122 0.285551 1.131562 -0.000817 32O 2px 0.343792 -0.061824 -0.538892 -0.120616 0.419578 0.019285 32O 2py -0.069521 -0.036946 0.125280 0.188623 -0.026392 -0.016513 32O 3pz 0.196308 -0.074232 -0.269456 0.060575 0.292094 -0.002764 32O 3px 0.089837 0.164724 -0.121937 0.013204 0.089392 -0.017802 32O 3py -0.019778 0.091256 0.032971 0.111914 -0.007260 0.105971 32O 1dz2 -0.086616 0.043276 0.176809 -0.123398 -0.226372 0.004704 32O 1dxz 0.156653 0.009988 -0.311760 0.008715 0.285353 -0.000057 32O 1dyz -0.319883 0.042002 0.418078 -0.099525 -0.360289 0.022874 32O 1dx2y2 0.042521 -0.063526 -0.109556 0.008885 0.125262 0.015735 32O 1dxy -0.119292 -0.012216 0.194677 0.082932 -0.147803 -0.074790 32O 2dz2 0.232494 -0.069767 -0.384923 0.240417 0.451936 -0.005974 32O 2dxz -0.376937 0.011146 0.644997 -0.004912 -0.568332 -0.002258 32O 2dyz 0.602589 -0.076467 -0.848079 0.190324 0.770835 -0.020642 32O 2dx2y2 -0.124516 0.062352 0.232171 -0.031244 -0.237932 -0.017442 32O 2dxy 0.247811 0.004397 -0.392964 -0.106811 0.306675 0.071142 32O 1f0 -0.013121 -0.020970 0.026730 0.090478 0.014136 -0.009653 32O 1f+1 0.040571 0.008517 -0.067627 -0.045766 0.042107 0.005602 32O 1f-1 0.131689 -0.036023 -0.198263 0.152912 0.230555 -0.006125 32O 1f+2 -0.026878 0.019304 0.021973 -0.069445 -0.042943 0.007470 32O 1f-2 -0.251585 0.021559 0.409783 0.002295 -0.347851 -0.011011 32O 1f+3 0.032153 0.003848 -0.050613 -0.018461 0.038302 0.004066 32O 1f-3 0.128499 -0.008547 -0.206527 0.017238 0.177689 -0.008792 33O 1s -0.002442 -0.003421 -0.001902 0.002507 -0.000096 0.001905 33O 2s -0.007970 -0.011066 -0.006695 0.007970 -0.000427 0.006757 33O 3s 0.091748 0.131974 0.084932 -0.092773 0.003404 -0.091944 33O 4s -0.013170 -0.086766 -0.116010 -0.039132 -0.114258 0.238871 33O 5s -0.865326 -1.136125 -0.435690 1.251181 0.739207 0.401374 33O 1pz 0.067605 0.070645 0.029599 -0.081558 -0.016331 -0.059903 33O 1px -0.051067 -0.056855 -0.034659 0.043078 0.009220 0.002197 33O 1py 0.035317 0.021601 0.003190 -0.021592 -0.016939 -0.033661 33O 2pz -0.257262 -0.293168 -0.112468 0.345910 0.106105 0.266984 33O 2px 0.149168 0.212784 0.143904 -0.123002 -0.040627 -0.046296 33O 2py -0.163403 -0.101363 -0.015196 0.119124 0.093367 0.112080 33O 3pz -0.353169 -0.335638 -0.107122 0.543280 0.159222 0.069398 33O 3px 0.301628 0.308340 0.183307 -0.492357 -0.300418 -0.047012 33O 3py -0.201701 -0.093238 -0.036326 0.067205 0.031825 0.063966 33O 1dz2 0.063800 0.176936 0.032394 -0.165032 -0.026914 -0.237581 33O 1dxz -0.282000 -0.350404 -0.093707 0.365404 0.100674 0.079311 33O 1dyz 0.140190 0.159901 0.084835 -0.109774 -0.096648 -0.082205 33O 1dx2y2 0.144770 0.101850 0.027110 -0.114807 -0.066575 0.073588 33O 1dxy -0.152970 -0.121211 -0.036441 0.021707 0.062304 0.109030 33O 2dz2 -0.122631 -0.229993 -0.021304 0.284102 0.061745 0.298493 33O 2dxz 0.359077 0.439040 0.146989 -0.469115 -0.136528 -0.143412 33O 2dyz -0.208365 -0.199990 -0.085662 0.165310 0.138875 0.104017 33O 2dx2y2 -0.140229 -0.120835 -0.074981 0.097607 0.056581 -0.078973 33O 2dxy 0.229299 0.160567 0.038919 -0.075878 -0.107451 -0.133151 33O 1f0 0.005151 0.020852 0.035276 0.021778 0.005516 0.028955 33O 1f+1 0.109621 0.119277 0.018761 -0.180847 -0.032909 -0.119755 33O 1f-1 -0.058813 -0.021280 0.004852 0.047834 0.019446 0.015631 33O 1f+2 -0.070833 -0.100977 -0.069020 0.079353 0.015003 0.017623 33O 1f-2 0.126687 0.074166 0.013646 -0.081087 -0.060587 -0.046023 33O 1f+3 -0.010554 -0.022429 -0.036620 -0.014836 -0.003693 -0.027921 33O 1f-3 0.075162 0.038573 0.016776 -0.023118 -0.032523 -0.040252 34O 1s 0.002254 0.003017 -0.002276 0.002391 0.000260 -0.001654 34O 2s 0.007290 0.009613 -0.007855 0.007636 0.001159 -0.006463 34O 3s -0.079613 -0.113516 0.094453 -0.088919 -0.015367 0.100069 34O 4s -0.032876 0.067450 -0.071897 -0.044048 0.146023 -0.345845 34O 5s 0.819267 1.001827 -0.657706 1.261162 -0.667007 -0.315402 34O 1pz -0.009597 -0.009304 0.000954 -0.028999 0.005917 0.048172 34O 1px -0.078266 -0.075956 0.064119 -0.083910 0.007664 0.017913 34O 1py 0.048436 0.032656 -0.011787 0.037473 -0.021876 -0.077818 34O 2pz 0.059666 0.051075 -0.008984 0.150070 -0.044118 -0.179077 34O 2px 0.240373 0.295057 -0.234744 0.305346 -0.045120 -0.180343 34O 2py -0.208090 -0.148397 0.042124 -0.188903 0.127243 0.297543 34O 3pz 0.034151 0.029745 0.026965 0.064857 0.070375 -0.070076 34O 3px 0.399510 0.368875 -0.266030 0.696971 -0.332387 -0.008447 34O 3py -0.247254 -0.153130 0.027399 -0.160511 0.074678 0.102768 34O 1dz2 0.168614 0.196161 -0.096467 0.236284 -0.074099 -0.004959 34O 1dxz 0.004779 -0.076471 0.046530 -0.119717 -0.026344 0.293193 34O 1dyz 0.005430 0.027452 -0.059138 0.064125 -0.027768 -0.019837 34O 1dx2y2 -0.238128 -0.231393 0.134244 -0.285279 0.065382 -0.079562 34O 1dxy 0.260367 0.268333 -0.116708 0.180807 -0.134084 -0.355877 34O 2dz2 -0.210059 -0.240019 0.137689 -0.291290 0.091018 0.042226 34O 2dxz 0.031737 0.110609 -0.039287 0.215731 -0.003578 -0.357892 34O 2dyz -0.005067 -0.033379 0.059551 -0.079327 0.029324 0.020414 34O 2dx2y2 0.260043 0.275463 -0.201032 0.337477 -0.055326 0.049731 34O 2dxy -0.375664 -0.348663 0.128790 -0.297579 0.219407 0.452802 34O 1f0 -0.018000 -0.013170 -0.007957 -0.062830 0.003749 0.079018 34O 1f+1 -0.079271 -0.083751 0.067782 -0.108806 0.010745 0.034065 34O 1f-1 0.052129 0.036804 -0.015316 0.047163 -0.025763 -0.042368 34O 1f+2 0.018183 0.032457 0.002127 0.088526 -0.015250 -0.097807 34O 1f-2 -0.017954 -0.009881 -0.003852 -0.044074 0.008757 -0.016427 34O 1f+3 -0.023965 -0.057879 0.085419 -0.049788 -0.025164 -0.022572 34O 1f-3 0.168674 0.118473 -0.035763 0.135787 -0.084498 -0.148897 35O 1s 0.000812 0.003073 -0.001194 -0.001431 -0.002066 0.002509 35O 2s 0.002657 0.009876 -0.003645 -0.004589 -0.006730 0.008757 35O 3s -0.038529 -0.117697 0.051916 0.054524 0.079921 -0.119559 35O 4s -0.054415 0.045338 -0.216778 0.106768 -0.030796 0.269886 35O 5s 1.096076 1.203191 0.218438 -1.264655 -0.781047 0.738816 35O 1pz -0.017859 -0.018362 0.014464 0.046191 0.028674 -0.057878 35O 1px -0.025830 -0.074356 -0.000040 0.056006 0.052406 -0.036868 35O 1py -0.036778 -0.040505 -0.000771 0.039603 0.047129 -0.045744 35O 2pz 0.117873 0.100510 -0.061777 -0.234208 -0.133008 0.241061 35O 2px 0.126773 0.291515 -0.027011 -0.205234 -0.188439 0.220216 35O 2py 0.186666 0.177665 -0.003438 -0.178223 -0.196676 0.194008 35O 3pz 0.001151 0.063633 -0.140329 -0.135852 -0.058993 0.013851 35O 3px 0.561857 0.374142 -0.006052 -0.612089 -0.330793 0.186875 35O 3py 0.286155 0.207780 -0.058495 -0.245688 -0.238849 0.158439 35O 1dz2 0.072270 0.143729 -0.004352 -0.137898 -0.110213 -0.021707 35O 1dxz -0.040691 -0.165943 0.056549 0.178152 0.084109 -0.284545 35O 1dyz -0.070130 -0.125017 -0.042995 0.135339 0.069524 -0.111252 35O 1dx2y2 -0.044522 -0.144412 0.018161 0.188552 0.064380 0.011478 35O 1dxy -0.233811 -0.301977 -0.040548 0.223555 0.254265 -0.154915 35O 2dz2 -0.095849 -0.179616 0.000060 0.155993 0.140932 -0.012109 35O 2dxz 0.112757 0.221537 -0.099900 -0.309981 -0.144681 0.373214 35O 2dyz 0.113515 0.156924 0.022226 -0.198452 -0.104881 0.152758 35O 2dx2y2 0.021895 0.171896 -0.014126 -0.196546 -0.058828 0.015586 35O 2dxy 0.322219 0.380040 0.037427 -0.301553 -0.340707 0.226645 35O 1f0 -0.044441 -0.045868 0.047809 0.105748 0.049380 -0.096438 35O 1f+1 -0.005221 -0.057385 -0.021657 0.018859 0.022990 -0.015477 35O 1f-1 -0.038044 -0.047312 -0.013855 0.024672 0.031636 -0.018094 35O 1f+2 0.026030 0.035039 -0.030156 -0.075812 -0.030242 0.081049 35O 1f-2 0.055865 0.051675 -0.048118 -0.122037 -0.065862 0.081305 35O 1f+3 0.064793 -0.008084 -0.009342 -0.003576 -0.050128 0.029172 35O 1f-3 -0.081006 -0.114724 -0.008133 0.085918 0.100846 -0.063177 714 715 716 717 718 719 7.17874 7.18285 7.19916 7.20034 7.21145 7.22265 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000287 0.005860 0.000281 -0.000235 -0.000186 -0.000207 0Cu 2s -0.000597 0.010628 0.000841 -0.000740 -0.000263 -0.000427 0Cu 3s -0.004953 0.098745 0.005272 -0.004477 -0.003011 -0.003576 0Cu 4s 0.010230 -0.190103 -0.013033 0.011033 0.005574 0.007172 0Cu 5s -0.022114 0.190577 0.039003 -0.032518 -0.001857 0.003984 0Cu 6s 0.031916 -0.207541 -0.066679 0.079578 0.036604 -0.003764 0Cu 1pz 0.005317 0.000539 -0.001360 -0.002361 0.001925 0.000951 0Cu 1px 0.002371 -0.000816 -0.000159 -0.001240 0.001077 0.000466 0Cu 1py -0.000415 0.000097 0.002674 -0.003542 -0.000683 -0.000761 0Cu 2pz -0.018021 -0.002943 0.007718 0.010659 -0.007663 -0.004018 0Cu 2px -0.008858 0.005563 0.001273 0.005615 -0.004413 -0.001983 0Cu 2py 0.002272 -0.000328 -0.011420 0.014473 0.003141 0.002930 0Cu 3pz -0.009129 0.011475 -0.037419 -0.029376 0.011544 0.008008 0Cu 3px 0.006019 -0.029511 -0.008866 -0.016259 0.008099 0.003824 0Cu 3py -0.010242 0.001090 0.025480 -0.025626 -0.009313 -0.001968 0Cu 1dz2 0.000804 -0.002023 -0.007062 -0.002625 -0.008944 0.009225 0Cu 1dxz 0.003821 -0.005042 0.002963 0.001537 0.000776 -0.002837 0Cu 1dyz 0.008318 0.000545 -0.015375 -0.008991 -0.025803 0.021982 0Cu 1dx2y2 0.001240 0.005620 -0.001417 -0.000519 -0.001743 0.001391 0Cu 1dxy 0.002601 0.001158 -0.005065 -0.005335 -0.009015 0.009249 0Cu 2dz2 -0.002417 0.005177 0.032577 0.015053 0.036415 -0.007377 0Cu 2dxz -0.016104 0.013496 -0.013874 -0.008210 -0.002663 0.005403 0Cu 2dyz -0.034319 -0.001381 0.068722 0.041226 0.103192 -0.014413 0Cu 2dx2y2 -0.006688 -0.014649 0.005436 0.003592 0.009153 0.001867 0Cu 2dxy -0.012778 -0.002727 0.027295 0.019168 0.036417 -0.007435 0Cu 3dz2 0.005621 0.001679 -0.130005 -0.060884 -0.168553 -0.051085 0Cu 3dxz 0.067275 -0.010529 0.041843 -0.002054 0.039237 -0.002217 0Cu 3dyz 0.142209 0.007251 -0.317743 -0.177839 -0.397408 -0.137234 0Cu 3dx2y2 0.038573 0.007205 -0.049882 -0.010378 -0.032533 -0.021733 0Cu 3dxy 0.049765 -0.002771 -0.102368 -0.107353 -0.155431 -0.051327 0Cu 4pz 0.123901 -0.055410 0.181926 0.115356 -0.053944 -0.013525 0Cu 4px 0.006074 0.172740 0.050033 0.060084 -0.039276 -0.008957 0Cu 4py 0.058268 -0.012346 -0.096632 0.086445 0.044957 -0.028787 0Cu 4dz2 -0.123992 -0.110192 0.390068 0.266639 0.155745 -0.359573 0Cu 4dxz 0.110861 -0.140382 -0.138491 -0.344740 0.197970 0.069085 0Cu 4dyz -0.084153 -0.035676 0.608504 0.509872 1.035078 -0.969715 0Cu 4dx2y2 0.055715 0.204663 -0.124974 0.142517 0.292214 -0.130514 0Cu 4dxy -0.079962 0.003066 0.526653 -0.177878 0.338158 -0.391636 0Cu 1f0 -0.003505 0.003387 -0.010724 -0.009393 -0.005041 0.002926 0Cu 1f+1 0.024117 -0.003951 0.010741 0.001142 0.010281 -0.007386 0Cu 1f-1 0.049468 -0.002032 0.009795 -0.004588 -0.005285 0.007514 0Cu 1f+2 -0.055402 -0.007665 -0.026689 -0.005555 -0.008476 0.003109 0Cu 1f-2 -0.010729 -0.005938 0.012665 0.002052 0.018241 -0.024883 0Cu 1f+3 0.029258 -0.005352 0.006912 0.006662 0.000158 0.005574 0Cu 1f-3 0.004342 -0.004705 -0.005475 -0.012152 -0.010859 0.009956 1Cu 1s 0.000256 0.005875 -0.000221 0.000221 0.000174 -0.000156 1Cu 2s 0.000527 0.010652 -0.000727 0.000712 0.000233 -0.000336 1Cu 3s 0.004416 0.098995 -0.004250 0.004232 0.002796 -0.002714 1Cu 4s -0.009062 -0.190525 0.011048 -0.010534 -0.005153 0.005549 1Cu 5s 0.018257 0.193797 -0.036806 0.031046 0.007690 0.009410 1Cu 6s -0.030089 -0.205989 0.064919 -0.077192 -0.040223 -0.008494 1Cu 1pz 0.005217 -0.000478 -0.001400 -0.002287 0.001894 -0.000936 1Cu 1px 0.002381 0.000797 -0.000116 -0.001174 0.001105 -0.000510 1Cu 1py -0.000481 -0.000312 0.002678 -0.003576 -0.000713 0.000723 1Cu 2pz -0.017601 0.002683 0.007911 0.010395 -0.007550 0.003926 1Cu 2px -0.008889 -0.005418 0.001044 0.005340 -0.004544 0.002192 1Cu 2py 0.002525 0.001067 -0.011451 0.014627 0.003265 -0.002761 1Cu 3pz -0.009895 -0.010926 -0.038024 -0.029559 0.011594 -0.007514 1Cu 3px 0.006008 0.028576 -0.007950 -0.015780 0.008548 -0.004458 1Cu 3py -0.010492 -0.000817 0.025679 -0.026065 -0.009532 0.001521 1Cu 1dz2 -0.000746 -0.002004 0.007071 0.002486 0.008979 0.009195 1Cu 1dxz -0.003878 -0.005020 -0.003093 -0.001354 -0.000862 -0.002811 1Cu 1dyz -0.008306 0.000440 0.015464 0.008897 0.025642 0.022008 1Cu 1dx2y2 -0.001227 0.005595 0.001699 0.000663 0.001906 0.001399 1Cu 1dxy -0.002601 0.001280 0.005157 0.005442 0.008840 0.009238 1Cu 2dz2 0.002307 0.005217 -0.032574 -0.014703 -0.036635 -0.007316 1Cu 2dxz 0.016353 0.013377 0.014220 0.007643 0.002918 0.005373 1Cu 2dyz 0.034333 -0.000788 -0.068691 -0.040991 -0.102808 -0.014941 1Cu 2dx2y2 0.006630 -0.014448 -0.006284 -0.004025 -0.009717 0.001873 1Cu 2dxy 0.012874 -0.003238 -0.027424 -0.019527 -0.035964 -0.007520 1Cu 3dz2 -0.005856 0.001487 0.130044 0.060265 0.169083 -0.050686 1Cu 3dxz -0.068054 -0.010210 -0.042309 0.003221 -0.039779 -0.002380 1Cu 3dyz -0.142225 0.004564 0.316727 0.177217 0.396438 -0.133380 1Cu 3dx2y2 -0.038155 0.005594 0.051543 0.011525 0.034375 -0.022121 1Cu 3dxy -0.050096 -0.000510 0.102169 0.107959 0.154782 -0.050134 1Cu 4pz 0.126157 0.053738 0.184460 0.124094 -0.057494 0.010864 1Cu 4px 0.006348 -0.168415 0.045961 0.060670 -0.039635 0.011677 1Cu 4py 0.057410 0.007532 -0.097692 0.089530 0.044626 0.030276 1Cu 4dz2 0.122762 -0.104127 -0.392387 -0.266904 -0.154172 -0.358982 1Cu 4dxz -0.108623 -0.145097 0.135959 0.344384 -0.194662 0.069421 1Cu 4dyz 0.080612 -0.029337 -0.613358 -0.503987 -1.028496 -0.968660 1Cu 4dx2y2 -0.053866 0.204496 0.126607 -0.140856 -0.297078 -0.135891 1Cu 4dxy 0.080357 0.014343 -0.526843 0.177100 -0.336021 -0.389038 1Cu 1f0 -0.003462 -0.004479 -0.010771 -0.009502 -0.004929 -0.003014 1Cu 1f+1 0.024003 0.003774 0.010842 0.001350 0.010147 0.007466 1Cu 1f-1 0.049174 0.000538 0.009825 -0.003693 -0.005547 -0.007766 1Cu 1f+2 -0.055009 0.007132 -0.026599 -0.006474 -0.008120 -0.002769 1Cu 1f-2 -0.010786 0.003922 0.012713 0.001857 0.017942 0.025126 1Cu 1f+3 0.029368 0.006529 0.006919 0.006996 -0.000134 -0.005594 1Cu 1f-3 0.003996 0.003742 -0.005632 -0.012210 -0.010983 -0.009988 2C 1s 0.003333 -0.002733 0.001271 0.003323 -0.000933 0.000881 2C 2s 0.004614 -0.002580 0.001646 0.002943 -0.000732 0.001553 2C 3s -0.111512 -0.089112 -0.042519 0.111578 -0.048041 -0.081228 2C 4s -0.018254 0.659761 -0.007379 -0.786610 0.270620 0.100486 2C 5s -0.799911 0.236193 -0.386484 0.671835 -0.280422 -0.624275 2C 1pz -0.022416 0.000621 -0.007239 -0.003499 0.003161 -0.007668 2C 1px -0.003721 -0.000663 -0.010885 -0.005963 -0.005204 -0.003305 2C 1py -0.015723 0.001051 -0.002487 -0.005849 -0.003515 -0.002347 2C 2pz -0.097099 0.400119 -0.102217 -0.476425 0.136447 -0.001556 2C 2px -0.066108 0.086969 0.076968 -0.036625 0.114166 0.000009 2C 2py 0.012787 0.250199 -0.017832 -0.294165 0.147973 0.035068 2C 3pz -0.179048 0.051296 -0.080422 0.183236 -0.134270 -0.182600 2C 3px -0.016187 -0.014562 0.092217 0.104958 0.077033 -0.047733 2C 3py -0.226023 0.108315 -0.092114 0.079545 -0.013340 -0.078448 2C 1dz2 0.007732 0.023075 -0.008872 -0.032834 0.005055 0.012462 2C 1dxz -0.005010 0.011443 0.006860 -0.014428 0.025863 0.008379 2C 1dyz -0.003587 0.028314 -0.003491 -0.035055 0.011472 0.004388 2C 1dx2y2 -0.000001 -0.013975 -0.001137 0.020264 -0.007591 -0.006903 2C 1dxy -0.009429 0.002518 0.006378 0.001860 0.015963 -0.003085 2C 2dz2 -0.010101 0.073382 -0.038909 -0.110695 -0.028122 -0.014795 2C 2dxz -0.041545 0.025238 0.070679 0.017288 0.083589 -0.022087 2C 2dyz -0.042142 0.146435 -0.041934 -0.159675 0.063424 0.010558 2C 2dx2y2 0.049771 -0.045926 0.044643 0.041268 -0.014596 0.030672 2C 2dxy -0.012475 0.021448 0.044127 0.002360 0.074197 0.009815 2C 1f0 -0.006718 0.016782 -0.022643 -0.030920 -0.033604 -0.002556 2C 1f+1 -0.064864 0.026494 0.004469 -0.011336 0.036097 -0.020726 2C 1f-1 0.010211 0.022551 -0.002457 -0.029180 0.000473 0.005295 2C 1f+2 0.030309 -0.028514 0.030361 0.029642 0.008208 0.014384 2C 1f-2 -0.000359 0.010816 0.033950 -0.001679 0.041553 0.009645 2C 1f+3 -0.007915 -0.006481 0.010364 0.016381 0.016545 -0.006134 2C 1f-3 -0.033484 0.026174 -0.015767 -0.024638 0.003598 -0.009597 3C 1s 0.001353 -0.002600 0.003850 -0.000137 -0.001549 -0.000667 3C 2s 0.002132 -0.002396 0.003708 0.000163 -0.001395 -0.001310 3C 3s -0.088603 -0.091785 0.072846 -0.041152 -0.063623 0.083834 3C 4s 0.144800 0.661591 -0.708201 0.152786 0.404701 -0.129661 3C 5s -0.588147 0.238499 0.392978 -0.166975 -0.409869 0.603247 3C 1pz -0.009337 0.000696 -0.011378 -0.008310 -0.000114 0.004186 3C 1px -0.006952 -0.001553 0.005669 0.001897 0.008429 -0.007040 3C 1py 0.011646 0.000472 0.011786 0.002038 -0.000269 -0.009321 3C 2pz 0.070294 0.220586 -0.201540 0.115041 0.168857 -0.060343 3C 2px 0.069950 0.149661 -0.255294 -0.006059 -0.016440 0.047832 3C 2py -0.028721 -0.398972 0.420370 -0.110050 -0.229008 0.028904 3C 3pz -0.135660 0.096113 0.027996 0.001637 -0.017783 0.061156 3C 3px -0.063425 0.055848 -0.073306 -0.073599 -0.147838 0.049561 3C 3py 0.143691 -0.045014 -0.160325 0.072973 0.084063 -0.184498 3C 1dz2 -0.007674 -0.002369 0.003312 -0.002102 0.006442 0.006188 3C 1dxz 0.006513 0.010979 -0.020461 0.000160 -0.000093 -0.012933 3C 1dyz 0.001649 -0.024264 0.024932 -0.007520 -0.020595 -0.001859 3C 1dx2y2 -0.007637 -0.025230 0.025651 -0.016315 -0.027671 0.008857 3C 1dxy -0.011418 -0.015570 0.026764 -0.001995 0.001509 0.017808 3C 2dz2 -0.027057 -0.015835 0.042060 0.019643 0.010398 0.028018 3C 2dxz 0.008130 0.054164 -0.085558 0.001670 -0.017276 0.000691 3C 2dyz 0.000914 -0.125170 0.105264 -0.069244 -0.098994 0.027897 3C 2dx2y2 0.016060 -0.065537 0.022147 -0.020726 -0.088970 -0.030383 3C 2dxy -0.022911 -0.081907 0.158949 0.024398 0.047489 -0.025862 3C 1f0 -0.018768 -0.000976 -0.002115 -0.002553 -0.001206 0.007559 3C 1f+1 -0.015166 0.021532 -0.026933 0.002356 0.011836 0.004177 3C 1f-1 0.010566 -0.000021 -0.010494 -0.013289 -0.008791 -0.009764 3C 1f+2 0.001347 -0.020284 -0.000927 -0.017626 -0.044792 0.004424 3C 1f-2 0.009342 -0.023952 0.040128 0.004267 0.010201 -0.008032 3C 1f+3 -0.000662 0.028752 -0.058517 -0.016015 -0.021015 -0.004042 3C 1f-3 0.036094 -0.025792 0.007989 -0.009032 -0.044654 -0.025878 4C 1s 0.008421 -0.028492 0.004368 0.034953 -0.013044 -0.012912 4C 2s 0.011303 -0.074635 0.007779 0.091678 -0.035394 -0.040111 4C 3s -0.027079 0.496195 -0.009424 -0.436793 0.180852 0.150920 4C 4s -0.197602 1.303375 -0.281469 -2.774295 1.057817 1.618703 4C 5s 0.434090 0.580332 0.116277 -1.160528 0.468067 1.568863 4C 1pz -0.045936 0.127064 0.028584 -0.122703 0.107281 0.067828 4C 1px 0.048894 0.029222 -0.121713 -0.093264 -0.162987 0.014768 4C 1py -0.006309 0.090057 -0.039575 -0.111522 0.009665 0.048952 4C 2pz 0.194266 0.932669 0.219691 -1.369061 1.043381 0.787375 4C 2px 0.317480 0.219595 -0.885896 -0.786897 -1.092887 0.198872 4C 2py 0.260960 0.630878 -0.099422 -1.116777 0.118518 0.541158 4C 3pz -0.555198 0.369788 -0.142241 0.361149 0.096795 -0.096896 4C 3px 0.017145 0.074345 -0.558676 -0.212349 -0.636900 -0.012117 4C 3py -0.299372 0.218190 -0.162689 0.100631 -0.264232 -0.068876 4C 1dz2 0.051122 -0.077360 0.076530 0.105688 0.062244 -0.003763 4C 1dxz 0.115160 -0.118441 -0.063098 0.099935 -0.187474 -0.031464 4C 1dyz 0.065148 0.006379 0.024301 -0.041540 0.024323 0.049145 4C 1dx2y2 -0.099686 0.184679 -0.055465 -0.231665 0.074231 0.058164 4C 1dxy 0.006953 0.093967 -0.086204 -0.159413 -0.061500 0.046195 4C 2dz2 0.362015 -0.204859 0.163272 0.207803 0.049047 0.190188 4C 2dxz 0.357396 -0.184594 0.089963 0.229074 -0.173455 0.127540 4C 2dyz 0.343182 -0.112523 0.129309 0.078092 0.014355 0.261816 4C 2dx2y2 -0.484448 0.249492 -0.199706 -0.304239 0.072127 -0.150163 4C 2dxy -0.091117 0.089598 -0.091712 -0.144644 -0.076654 0.027278 4C 1f0 -0.034171 0.021206 0.017872 -0.005738 0.074660 -0.002443 4C 1f+1 0.016598 0.037583 -0.031875 -0.022863 -0.057463 -0.008868 4C 1f-1 0.056682 0.063332 0.034866 -0.078613 0.076852 0.064536 4C 1f+2 0.006264 -0.044297 -0.021073 0.040940 -0.031675 -0.011852 4C 1f-2 0.053102 0.024156 -0.055753 -0.054032 -0.073647 0.028469 4C 1f+3 0.054067 0.011784 -0.001704 -0.020135 -0.046733 0.013174 4C 1f-3 -0.035830 0.016722 -0.004407 0.005528 0.012348 -0.018924 5C 1s -0.002352 -0.027212 0.033503 -0.006909 -0.017952 0.014300 5C 2s -0.012825 -0.071241 0.085086 -0.020487 -0.047586 0.043791 5C 3s 0.082902 0.491650 -0.405382 0.112962 0.239887 -0.179110 5C 4s 0.422059 1.141568 -2.495629 0.606448 1.399211 -1.666271 5C 5s 0.386563 0.487192 -0.984420 0.305421 0.597267 -1.593977 5C 1pz 0.028941 0.072325 -0.120200 0.001967 -0.010487 -0.055414 5C 1px -0.055694 0.057111 0.057314 0.090076 0.196279 -0.005001 5C 1py -0.024553 -0.119792 0.156438 -0.009741 -0.043692 0.079842 5C 2pz 0.354086 0.523423 -1.052138 0.005506 0.115945 -0.527339 5C 2px -0.144151 0.365827 0.352355 0.688232 1.470802 -0.210942 5C 2py -0.590535 -0.885054 1.438318 -0.372336 -0.522992 0.848951 5C 3pz -0.161444 0.172667 -0.090837 -0.244108 -0.269842 0.046887 5C 3px -0.285730 0.141494 0.485699 0.239119 0.592706 0.049910 5C 3py 0.393446 -0.339421 0.033375 0.103923 0.333948 -0.065529 5C 1dz2 -0.000639 -0.102408 0.101775 -0.054809 -0.118261 0.041642 5C 1dxz -0.009081 -0.107747 0.188107 0.007321 -0.002738 0.053823 5C 1dyz -0.061815 -0.049701 0.121704 -0.000795 0.007510 0.079179 5C 1dx2y2 -0.055776 0.170555 -0.164343 0.058003 0.185144 -0.031099 5C 1dxy 0.014674 0.052354 -0.150727 -0.053975 -0.097481 -0.031961 5C 2dz2 0.052473 -0.077755 0.133476 -0.026349 -0.087692 -0.029173 5C 2dxz 0.155165 -0.161649 0.287626 0.041712 -0.021374 -0.067742 5C 2dyz -0.114750 0.055987 -0.019248 -0.019186 0.021848 0.253268 5C 2dx2y2 -0.300749 0.304615 -0.445810 -0.009827 0.215886 0.268260 5C 2dxy -0.150191 0.127576 -0.231687 -0.054105 -0.034918 0.076583 5C 1f0 -0.030231 -0.035093 0.047800 -0.023880 -0.040082 0.032299 5C 1f+1 0.008384 0.012053 0.000423 -0.003052 -0.006999 0.024279 5C 1f-1 -0.006594 -0.000753 0.025027 0.029640 0.029401 0.029898 5C 1f+2 -0.085216 -0.027748 0.044938 -0.012922 0.035321 0.101239 5C 1f-2 -0.003339 -0.050566 0.010348 -0.032194 -0.081448 0.002417 5C 1f+3 -0.007786 0.061084 -0.031953 0.032306 0.078936 0.031836 5C 1f-3 0.001306 -0.023709 0.050707 0.022191 0.061739 0.048774 6C 1s 0.002534 -0.027199 -0.033677 0.006967 0.017952 0.014583 6C 2s 0.013304 -0.070769 -0.085535 0.020614 0.047534 0.044495 6C 3s -0.085682 0.487284 0.410685 -0.113303 -0.239637 -0.182116 6C 4s -0.432900 1.127062 2.489650 -0.610434 -1.396381 -1.688657 6C 5s -0.392093 0.458226 0.979525 -0.302839 -0.590936 -1.602521 6C 1pz 0.029278 -0.071956 -0.120851 0.001707 -0.010276 0.055980 6C 1px -0.055376 -0.057359 0.057450 0.091656 0.196067 0.005774 6C 1py -0.025431 0.119257 0.157473 -0.009513 -0.043426 -0.080857 6C 2pz 0.357536 -0.508120 -1.051667 0.009372 0.116410 0.532298 6C 2px -0.141137 -0.356601 0.353436 0.685822 1.475039 0.220751 6C 2py -0.598138 0.861487 1.442384 -0.374110 -0.517166 -0.859219 6C 3pz -0.160199 -0.184103 -0.091415 -0.242982 -0.268351 -0.047801 6C 3px -0.286230 -0.154984 0.485449 0.236974 0.593673 -0.049418 6C 3py 0.389677 0.363871 0.037700 0.104736 0.336160 0.065828 6C 1dz2 0.001301 -0.103043 -0.102855 0.055678 0.118433 0.042891 6C 1dxz 0.009899 -0.108453 -0.188026 -0.008018 0.002446 0.054859 6C 1dyz 0.062155 -0.047304 -0.121829 0.000105 -0.007678 0.079893 6C 1dx2y2 0.054680 0.173289 0.165369 -0.059602 -0.185529 -0.032769 6C 1dxy -0.014724 0.054775 0.152091 0.055391 0.096683 -0.032784 6C 2dz2 -0.051138 -0.082352 -0.135227 0.027522 0.087034 -0.027452 6C 2dxz -0.154104 -0.174222 -0.288510 -0.042878 0.021249 -0.064986 6C 2dyz 0.113592 0.062840 0.021943 0.017463 -0.022192 0.253116 6C 2dx2y2 0.297860 0.322477 0.448580 0.005088 -0.220083 0.263683 6C 2dxy 0.152014 0.141653 0.235229 0.057033 0.032798 0.073897 6C 1f0 -0.030428 0.032367 0.047773 -0.025693 -0.039756 -0.032374 6C 1f+1 0.008491 -0.013399 -0.000449 -0.002348 -0.007564 -0.024675 6C 1f-1 -0.006213 -0.000096 0.024441 0.031103 0.028849 -0.030108 6C 1f+2 -0.085142 0.025327 0.044669 -0.008538 0.035625 -0.102195 6C 1f-2 -0.004000 0.049256 0.011079 -0.033347 -0.081610 -0.002759 6C 1f+3 -0.006838 -0.060693 -0.033373 0.036449 0.078221 -0.032463 6C 1f-3 0.001956 0.023052 0.050362 0.026294 0.061016 -0.050032 7C 1s -0.008319 -0.028137 -0.004755 -0.034845 0.013127 -0.012913 7C 2s -0.011052 -0.073941 -0.008838 -0.091405 0.035599 -0.040156 7C 3s 0.024826 0.493072 0.017562 0.436493 -0.179946 0.151260 7C 4s 0.196782 1.288211 0.295577 2.760950 -1.074481 1.620885 7C 5s -0.433369 0.580245 -0.094275 1.157978 -0.464977 1.572140 7C 1pz -0.044931 -0.126721 0.027139 -0.123550 0.108328 -0.068242 7C 1px 0.047121 -0.026215 -0.122974 -0.089317 -0.164644 -0.014154 7C 1py -0.006204 -0.088405 -0.041152 -0.110424 0.009251 -0.048784 7C 2pz 0.198748 -0.936922 0.207668 -1.365970 1.051745 -0.789814 7C 2px 0.308305 -0.206307 -0.889090 -0.775441 -1.097685 -0.194548 7C 2py 0.261157 -0.626658 -0.111537 -1.111693 0.115844 -0.541773 7C 3pz -0.553967 -0.357449 -0.138479 0.369522 0.112030 0.100239 7C 3px 0.011677 -0.065633 -0.559528 -0.209286 -0.636911 0.015462 7C 3py -0.300927 -0.211394 -0.161833 0.105096 -0.257331 0.070811 7C 1dz2 -0.052018 -0.074038 -0.077954 -0.103071 -0.063578 -0.003093 7C 1dxz -0.112129 -0.117753 0.062172 -0.103307 0.189642 -0.032226 7C 1dyz -0.065281 0.007266 -0.024083 0.041061 -0.024316 0.049382 7C 1dx2y2 0.098701 0.180910 0.057573 0.230219 -0.074616 0.057922 7C 1dxy -0.004845 0.092679 0.087958 0.157222 0.062335 0.045737 7C 2dz2 -0.363075 -0.192683 -0.165548 -0.201227 -0.054777 0.194062 7C 2dxz -0.351230 -0.178033 -0.092964 -0.240353 0.179555 0.125203 7C 2dyz -0.342424 -0.105457 -0.130288 -0.079647 -0.015073 0.262789 7C 2dx2y2 0.483039 0.236854 0.200871 0.302005 -0.074047 -0.152497 7C 2dxy 0.096382 0.086031 0.092062 0.136591 0.079869 0.024808 7C 1f0 -0.030739 -0.020387 0.017915 -0.010211 0.077035 0.001921 7C 1f+1 0.013896 -0.036520 -0.033292 -0.019001 -0.060627 0.009416 7C 1f-1 0.057841 -0.064503 0.033863 -0.079462 0.077832 -0.064987 7C 1f+2 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2dz2 -0.369742 -0.082311 -0.011108 0.039788 0.045295 0.225955 33O 2dxz 0.198787 0.484346 -0.157518 0.519008 -0.567546 0.286291 33O 2dyz -0.272181 -0.102550 0.003917 -0.007937 0.143040 0.142598 33O 2dx2y2 0.215153 -0.282361 0.191650 -0.379210 0.416833 -0.381013 33O 2dxy 0.265839 0.045299 0.111322 0.009867 0.014678 -0.114048 33O 1f0 -0.025688 0.046577 -0.051820 0.061694 -0.110960 0.073001 33O 1f+1 0.132601 0.106657 0.015796 0.093350 -0.050023 -0.019301 33O 1f-1 -0.008526 -0.042042 -0.028360 -0.059131 -0.011152 -0.032174 33O 1f+2 -0.024613 -0.138046 0.068802 -0.147288 0.190258 -0.095721 33O 1f-2 0.083131 0.049750 0.039252 0.036734 0.001973 -0.036824 33O 1f+3 0.052365 -0.068761 0.058663 -0.088963 0.121816 -0.100402 33O 1f-3 0.085406 0.009795 0.036618 0.006204 0.004157 -0.036951 34O 1s 0.000530 -0.007252 -0.006094 0.003535 0.007821 0.004461 34O 2s 0.000947 -0.022871 -0.019425 0.011284 0.025398 0.012699 34O 3s -0.000047 0.269685 0.236831 -0.136548 -0.316283 -0.139201 34O 4s -0.057442 -0.412472 -0.454515 0.137339 0.395297 0.105361 34O 5s -0.189644 -1.123926 -0.964896 0.947128 2.141678 0.483417 34O 1pz 0.027718 -0.004933 0.000543 0.022626 0.019303 0.020725 34O 1px -0.019341 0.145705 0.136817 -0.078661 -0.170901 -0.082733 34O 1py -0.041071 -0.033575 -0.036484 -0.000251 0.016174 -0.011672 34O 2pz -0.083034 0.017484 0.009208 -0.080257 -0.068601 -0.063657 34O 2px 0.003769 -0.541429 -0.519245 0.317420 0.736625 0.261577 34O 2py 0.176614 0.125749 0.138193 -0.010676 -0.091259 0.037312 34O 3pz -0.076739 0.064748 0.009495 -0.054466 -0.226858 -0.067814 34O 3px 0.060404 -0.530703 -0.395469 0.642703 1.313450 0.763973 34O 3py 0.006756 0.051002 0.058980 0.000787 -0.106773 -0.106844 34O 1dz2 -0.039820 -0.202899 -0.150411 0.134832 0.281330 0.124509 34O 1dxz 0.151557 -0.019409 -0.053373 0.046747 0.056742 0.175920 34O 1dyz -0.000441 -0.027941 0.055446 0.049560 0.105902 -0.022270 34O 1dx2y2 -0.148455 0.302829 0.245660 -0.208327 -0.379618 -0.302737 34O 1dxy -0.255716 -0.168008 -0.080366 0.016587 0.200903 -0.124533 34O 2dz2 0.046711 0.286827 0.222607 -0.190636 -0.423115 -0.178150 34O 2dxz -0.172829 0.033706 0.067277 -0.072479 -0.111383 -0.202131 34O 2dyz -0.001870 0.029313 -0.062191 -0.058276 -0.115100 0.015386 34O 2dx2y2 0.158460 -0.432455 -0.358118 0.315929 0.605082 0.393299 34O 2dxy 0.318846 0.225764 0.138160 -0.025018 -0.263076 0.116563 34O 1f0 0.020060 -0.009163 0.017097 0.028394 0.055604 0.014235 34O 1f+1 -0.002746 0.123764 0.104574 -0.072606 -0.153959 -0.077514 34O 1f-1 -0.015599 -0.032809 -0.029864 0.002140 0.018620 0.003240 34O 1f+2 -0.045634 0.018188 0.018092 -0.034157 -0.059907 -0.064264 34O 1f-2 -0.031523 0.020423 0.031954 -0.003717 0.009129 -0.046629 34O 1f+3 -0.035815 0.115355 0.064870 -0.103463 -0.199710 -0.076566 34O 1f-3 -0.084003 -0.100388 -0.109424 0.001615 0.068303 0.003281 35O 1s -0.000042 -0.007630 -0.003176 -0.009998 -0.000239 -0.004877 35O 2s -0.000931 -0.023990 -0.010863 -0.032091 -0.001536 -0.014440 35O 3s 0.029984 0.282901 0.146046 0.394270 0.033670 0.167341 35O 4s -0.247432 -0.424493 -0.226108 -0.528961 -0.056208 -0.208753 35O 5s 0.098730 -1.200929 -1.092935 -2.470275 -0.437822 -0.528583 35O 1pz 0.080914 0.017877 0.029901 0.011370 -0.004299 -0.033018 35O 1px -0.033707 0.140028 0.054015 0.205662 -0.007343 0.090937 35O 1py 0.039034 0.064486 0.030670 0.088947 -0.003487 0.018285 35O 2pz -0.306872 -0.073257 -0.132367 -0.078142 0.010324 0.129998 35O 2px 0.045206 -0.523755 -0.294170 -0.835917 -0.063337 -0.323344 35O 2py -0.194489 -0.243674 -0.171493 -0.381873 -0.024697 -0.056171 35O 3pz -0.117748 0.033361 0.026833 0.037830 -0.041017 -0.039955 35O 3px 0.238192 -0.523799 -0.558459 -1.354945 -0.330979 -0.749192 35O 3py 0.068667 -0.189264 -0.258876 -0.445223 -0.087683 -0.312638 35O 1dz2 0.048827 -0.181341 -0.049684 -0.260776 0.032792 -0.186387 35O 1dxz 0.324894 0.074830 0.159135 0.041339 0.116022 -0.178690 35O 1dyz 0.138058 0.071623 0.159085 0.122752 0.114055 -0.119143 35O 1dx2y2 -0.257696 0.233807 0.004463 0.374113 -0.026090 0.286059 35O 1dxy 0.058209 0.276034 0.215543 0.398198 0.056366 0.102311 35O 2dz2 -0.059953 0.262557 0.113502 0.405856 -0.007827 0.255059 35O 2dxz -0.432702 -0.104770 -0.197857 -0.084533 -0.110841 0.232419 35O 2dyz -0.183429 -0.092411 -0.190751 -0.160122 -0.114864 0.140234 35O 2dx2y2 0.318886 -0.332338 -0.060936 -0.558134 -0.023020 -0.393619 35O 2dxy -0.104205 -0.391282 -0.321179 -0.605527 -0.084195 -0.160575 35O 1f0 0.112969 0.036435 0.028879 0.037371 -0.012806 -0.048910 35O 1f+1 -0.045058 0.091030 0.060126 0.150194 0.043592 0.082976 35O 1f-1 0.005600 0.039991 0.044677 0.060978 0.029610 -0.006146 35O 1f+2 -0.105741 -0.011479 -0.038018 -0.008012 -0.016564 0.065788 35O 1f-2 -0.106813 -0.058334 -0.020511 -0.065004 0.046332 0.023151 35O 1f+3 -0.125949 0.045592 -0.001469 0.084807 0.039853 0.086351 35O 1f-3 0.001776 0.160823 0.092032 0.241865 0.009190 0.097017 720 721 722 723 724 725 7.23075 7.23447 7.29029 7.30205 7.31099 7.38851 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000073 -0.000148 0.000629 -0.007641 0.014053 0.000107 0Cu 2s -0.000110 -0.000737 0.002069 -0.023145 0.033595 0.000212 0Cu 3s -0.001197 -0.003257 0.012099 -0.143771 0.250101 0.001825 0Cu 4s 0.001892 0.009894 -0.031728 0.359581 -0.542506 -0.003715 0Cu 5s 0.001255 -0.039874 0.111567 -1.207555 1.544309 0.026019 0Cu 6s -0.014436 -0.000079 0.028443 -0.300794 0.017431 -0.006673 0Cu 1pz -0.005369 -0.005415 0.000044 0.000424 -0.000793 0.000925 0Cu 1px -0.002654 -0.001305 0.000208 -0.001059 0.002084 0.000350 0Cu 1py 0.005657 -0.005768 0.000055 -0.000324 0.001111 -0.000141 0Cu 2pz 0.020516 0.020604 -0.000371 -0.002086 0.003462 -0.004118 0Cu 2px 0.010134 0.005276 -0.001022 0.005222 -0.009595 -0.001634 0Cu 2py -0.021760 0.021970 -0.000120 0.001371 -0.005165 0.000562 0Cu 3pz -0.010161 -0.008455 0.003544 0.006812 -0.007490 0.010635 0Cu 3px -0.004359 -0.007507 0.003775 -0.016439 0.027293 0.004878 0Cu 3py 0.012616 -0.009788 -0.001323 -0.001703 0.015558 -0.000651 0Cu 1dz2 -0.003431 -0.004548 0.004022 -0.002384 0.002061 0.013774 0Cu 1dxz 0.006136 0.007442 -0.000876 -0.003188 0.002381 -0.003724 0Cu 1dyz 0.007784 -0.001114 0.008900 -0.000454 0.001073 0.036000 0Cu 1dx2y2 0.006129 -0.000189 0.000632 0.004186 -0.002925 0.003244 0Cu 1dxy -0.005632 0.008458 0.003384 0.002009 -0.001747 0.013618 0Cu 2dz2 0.011507 0.013163 0.018446 0.030230 -0.022768 -0.069177 0Cu 2dxz -0.017154 -0.020229 -0.004342 0.035243 -0.030418 0.014412 0Cu 2dyz -0.017075 0.002493 0.055595 0.015651 -0.006144 -0.178821 0Cu 2dx2y2 -0.016888 -0.000492 0.012562 -0.050155 0.043329 -0.018957 0Cu 2dxy 0.017501 -0.024507 0.023696 -0.018139 0.019663 -0.068593 0Cu 3dz2 -0.019938 -0.021543 -0.205897 -0.193394 0.141653 0.335360 0Cu 3dxz 0.022398 0.020543 0.049944 -0.216644 0.191176 -0.055943 0Cu 3dyz 0.012927 -0.000612 -0.567062 -0.113456 0.031534 0.855107 0Cu 3dx2y2 0.021497 0.011884 -0.105109 0.314929 -0.280366 0.102399 0Cu 3dxy -0.027128 0.038336 -0.236779 0.109381 -0.121634 0.333320 0Cu 4pz -0.247506 -0.282065 -0.028208 -0.023605 -0.010710 -0.033949 0Cu 4px -0.136323 -0.015207 -0.018502 0.045544 -0.045672 -0.021774 0Cu 4py 0.256301 -0.288490 0.014954 -0.015929 -0.061196 -0.002006 0Cu 4dz2 0.022457 0.046703 -0.203702 -0.258260 0.165563 -0.304412 0Cu 4dxz -0.093848 -0.143328 0.101393 -0.322969 0.230211 0.034504 0Cu 4dyz -0.225728 0.020689 -0.563057 -0.089162 0.017896 -0.926663 0Cu 4dx2y2 -0.101840 0.017950 -0.102639 0.510132 -0.393918 -0.139986 0Cu 4dxy 0.050588 -0.155162 -0.242839 0.190216 -0.182111 -0.351497 0Cu 1f0 0.036179 -0.017206 -0.000235 -0.003171 -0.002918 0.008998 0Cu 1f+1 -0.011905 -0.018493 0.001741 0.001360 0.001157 -0.009855 0Cu 1f-1 0.001026 -0.072761 -0.004451 -0.002901 -0.002523 0.012143 0Cu 1f+2 0.055307 0.034461 0.001122 0.000699 0.005336 0.008624 0Cu 1f-2 0.038962 -0.031996 0.008071 0.000187 -0.000058 -0.026336 0Cu 1f+3 -0.043978 -0.001369 -0.002886 0.002528 0.003491 0.002326 0Cu 1f-3 0.018711 -0.016456 -0.003012 0.000422 0.002698 0.015226 1Cu 1s -0.000056 -0.000157 -0.000840 0.007009 0.014387 0.000197 1Cu 2s -0.000086 -0.000771 -0.002564 0.021624 0.034595 0.000433 1Cu 3s -0.000926 -0.003441 -0.015842 0.132506 0.256367 0.003434 1Cu 4s 0.001412 0.010379 0.039664 -0.335100 -0.558104 -0.007372 1Cu 5s 0.002209 -0.041608 -0.132984 1.139706 1.597099 0.040186 1Cu 6s -0.015599 -0.000912 -0.026927 0.299884 0.031596 -0.008034 1Cu 1pz 0.005377 0.005509 0.000045 0.000404 0.000814 -0.000929 1Cu 1px 0.002694 0.001358 0.000273 -0.000954 -0.002110 -0.000278 1Cu 1py -0.005612 0.005814 0.000072 -0.000260 -0.001104 0.000133 1Cu 2pz -0.020556 -0.020960 -0.000358 -0.001996 -0.003560 0.004143 1Cu 2px -0.010309 -0.005495 -0.001330 0.004735 0.009726 0.001297 1Cu 2py 0.021585 -0.022151 -0.000199 0.001087 0.005138 -0.000519 1Cu 3pz 0.010381 0.008741 0.003277 0.006555 0.007768 -0.010796 1Cu 3px 0.004842 0.007891 0.004737 -0.014998 -0.027677 -0.003805 1Cu 3py -0.012485 0.010035 -0.001094 -0.000999 -0.015468 0.000496 1Cu 1dz2 -0.003409 -0.004546 -0.004150 0.002223 0.002152 0.013809 1Cu 1dxz 0.006153 0.007422 0.000756 0.003113 0.002549 -0.003759 1Cu 1dyz 0.007757 -0.001067 -0.008958 0.000280 0.000980 0.036148 1Cu 1dx2y2 0.006071 -0.000169 -0.000438 -0.004055 -0.003153 0.003335 1Cu 1dxy -0.005679 0.008465 -0.003315 -0.002013 -0.001891 0.013610 1Cu 2dz2 0.011525 0.013192 -0.018091 -0.029006 -0.024646 -0.069624 1Cu 2dxz -0.017249 -0.020016 0.004937 -0.033951 -0.031930 0.014285 1Cu 2dyz -0.016905 0.002534 -0.055426 -0.014997 -0.008052 -0.179303 1Cu 2dx2y2 -0.016688 -0.000573 -0.013798 0.048116 0.045393 -0.019148 1Cu 2dxy 0.017766 -0.024413 -0.024193 0.017462 0.020001 -0.068539 1Cu 3dz2 -0.020229 -0.021433 0.205287 0.187041 0.154869 0.338452 1Cu 3dxz 0.022402 0.018653 -0.052439 0.207975 0.199812 -0.054097 1Cu 3dyz 0.012126 -0.001666 0.566610 0.112108 0.048044 0.856664 1Cu 3dx2y2 0.021122 0.012203 0.111160 -0.301616 -0.292572 0.101877 1Cu 3dxy -0.028709 0.037250 0.239344 -0.103815 -0.121870 0.332858 1Cu 4pz 0.245678 0.283125 -0.025791 -0.023844 0.009858 0.035577 1Cu 4px 0.134139 0.014452 -0.021539 0.042779 0.046030 0.016942 1Cu 4py -0.255420 0.287879 0.014065 -0.017557 0.060501 0.002372 1Cu 4dz2 0.025041 0.048504 0.202694 0.250641 0.181041 -0.305866 1Cu 4dxz -0.096919 -0.149237 -0.105224 0.313277 0.241743 0.033593 1Cu 4dyz -0.222323 0.016256 0.563570 0.083921 0.027917 -0.923965 1Cu 4dx2y2 -0.102909 0.017631 0.109844 -0.494731 -0.416309 -0.141855 1Cu 4dxy 0.047466 -0.160263 0.245439 -0.184962 -0.187765 -0.351458 1Cu 1f0 -0.035913 0.017548 -0.000134 -0.003112 0.002931 -0.008883 1Cu 1f+1 0.011852 0.018964 0.001659 0.001279 -0.001183 0.009847 1Cu 1f-1 -0.000508 0.073335 -0.004337 -0.002659 0.002585 -0.012051 1Cu 1f+2 -0.055075 -0.034771 0.000863 0.000911 -0.005258 -0.008697 1Cu 1f-2 -0.038547 0.032161 0.007827 -0.000056 -0.000083 0.026265 1Cu 1f+3 0.043841 0.001521 -0.002978 0.002647 -0.003426 -0.002519 1Cu 1f-3 -0.018669 0.016484 -0.003018 0.000684 -0.002583 -0.015272 2C 1s 0.000120 0.000371 -0.000221 -0.000151 -0.002268 -0.003154 2C 2s 0.000239 0.000443 -0.000240 -0.000148 -0.003939 -0.004073 2C 3s -0.014758 -0.000860 -0.004640 -0.008008 0.158897 0.067915 2C 4s 0.042119 -0.013900 0.036005 0.040507 -0.287927 0.150499 2C 5s -0.003472 0.020405 -0.061372 -0.009973 1.262808 0.849790 2C 1pz -0.006047 -0.022267 0.016469 0.017004 0.026265 0.026383 2C 1px 0.013241 0.065485 -0.049410 -0.055063 0.008860 0.005983 2C 1py 0.002172 0.012237 -0.009887 -0.010720 0.012927 0.017770 2C 2pz 0.049894 0.153479 -0.117076 -0.125988 -0.081198 0.071437 2C 2px -0.100579 -0.456928 0.408260 0.436992 -0.026849 0.018072 2C 2py -0.006302 -0.079226 0.089880 0.090087 -0.083806 0.006288 2C 3pz -0.004516 0.006487 -0.006762 0.012341 0.278496 0.161194 2C 3px -0.003551 -0.005414 -0.034794 -0.045936 0.042640 0.002479 2C 3py 0.006152 -0.002419 -0.012591 -0.008025 0.212721 0.179478 2C 1dz2 -0.008601 -0.051928 0.028159 0.036771 -0.010081 0.004900 2C 1dxz 0.019555 0.089505 -0.045805 -0.061995 -0.005471 0.003422 2C 1dyz 0.000289 -0.006387 0.005010 0.006092 -0.001614 0.013218 2C 1dx2y2 -0.000911 -0.001854 0.001149 0.001099 0.005007 -0.008656 2C 1dxy 0.014802 0.077843 -0.042148 -0.055418 0.004682 0.001485 2C 2dz2 0.021354 0.093838 -0.087424 -0.083466 -0.003202 0.012076 2C 2dxz -0.027848 -0.125241 0.128834 0.120638 0.022998 0.013979 2C 2dyz -0.009388 -0.050943 0.048461 0.055246 -0.046825 0.008183 2C 2dx2y2 -0.021837 -0.085194 0.067477 0.082823 -0.052696 -0.037972 2C 2dxy 0.016423 0.020970 0.003059 -0.022022 -0.033952 -0.013605 2C 1f0 -0.013857 -0.071832 0.031348 0.049132 0.009944 0.019101 2C 1f+1 0.011133 0.063240 -0.026035 -0.042779 0.038621 0.042810 2C 1f-1 -0.000402 -0.007030 -0.000313 0.002727 -0.014720 -0.001907 2C 1f+2 0.007895 0.036196 -0.017108 -0.024956 -0.022135 -0.029566 2C 1f-2 0.013725 0.054199 -0.016147 -0.031253 -0.013870 -0.003099 2C 1f+3 0.003563 0.018191 -0.000809 -0.008155 0.002158 -0.005955 2C 1f-3 -0.003052 -0.014835 0.009196 0.010668 0.023789 0.034189 3C 1s -0.000653 0.000122 -0.000500 0.000371 -0.002449 0.003178 3C 2s -0.000743 0.000177 -0.000567 0.000445 -0.004118 0.004043 3C 3s 0.000559 -0.004415 -0.008677 0.000378 0.159152 -0.062452 3C 4s 0.030828 0.003176 0.066900 -0.022267 -0.271359 -0.176583 3C 5s -0.030489 -0.063835 -0.069182 -0.062108 1.243354 -0.827028 3C 1pz -0.019804 0.004102 -0.018120 0.013209 0.011985 -0.015417 3C 1px 0.065532 -0.014015 0.060592 -0.043058 0.005667 -0.009308 3C 1py 0.011514 -0.001777 0.011146 -0.007701 -0.027874 0.026244 3C 2pz 0.134498 -0.028192 0.159520 -0.101751 -0.079286 -0.014399 3C 2px -0.457083 0.106304 -0.485208 0.337521 -0.014330 -0.016061 3C 2py -0.086747 0.013202 -0.113896 0.067405 0.073128 0.086118 3C 3pz -0.001619 -0.006494 -0.016163 0.000969 0.192085 -0.160413 3C 3px -0.010143 -0.006262 0.037261 -0.053140 0.124299 -0.101433 3C 3py -0.003791 0.019816 0.022000 0.003236 -0.261656 0.140887 3C 1dz2 -0.039530 0.007032 -0.027414 0.023804 0.000935 -0.002997 3C 1dxz 0.054539 -0.009944 0.038620 -0.032383 -0.005861 -0.006619 3C 1dyz 0.040339 -0.007921 0.025329 -0.023040 -0.001859 0.011969 3C 1dx2y2 0.060094 -0.012864 0.038226 -0.034399 0.009589 0.008192 3C 1dxy -0.083878 0.016965 -0.056243 0.048697 0.005685 0.008079 3C 2dz2 -0.046621 0.015396 -0.039595 0.038892 0.051814 -0.020654 3C 2dxz 0.036627 -0.017652 0.025913 -0.035564 0.017360 -0.028415 3C 2dyz -0.062094 0.008742 -0.079945 0.044467 0.051942 0.004329 3C 2dx2y2 -0.022624 0.003028 -0.041533 0.010189 -0.032954 0.025238 3C 2dxy 0.160435 -0.037942 0.182766 -0.114730 -0.005327 0.019295 3C 1f0 0.012904 -0.002656 0.013559 -0.010170 0.023880 -0.020842 3C 1f+1 -0.008861 0.000757 -0.005959 0.005192 0.016572 -0.027545 3C 1f-1 0.018315 -0.003924 0.006245 -0.008726 -0.005664 0.000600 3C 1f+2 0.046487 -0.010394 0.018676 -0.025630 0.015396 -0.001311 3C 1f-2 -0.029779 0.007195 -0.013082 0.015718 -0.018844 0.025107 3C 1f+3 0.083630 -0.016653 0.050997 -0.050618 0.016362 -0.030821 3C 1f-3 0.061380 -0.011114 0.028753 -0.033866 -0.038464 0.040028 4C 1s -0.002212 -0.000038 -0.001175 -0.000840 -0.005489 -0.025005 4C 2s -0.006317 -0.000056 -0.003010 -0.002488 -0.002086 -0.052724 4C 3s 0.021539 -0.004534 0.011827 0.010361 -0.316784 -0.140449 4C 4s 0.255357 0.017259 0.115033 0.099233 1.574188 3.498260 4C 5s 0.251197 0.031382 0.064173 0.059480 -0.834544 1.770347 4C 1pz 0.023923 0.071192 -0.016676 -0.038578 0.010654 0.079829 4C 1px -0.041535 -0.227753 0.067511 0.134815 -0.004739 0.015016 4C 1py -0.002071 -0.045381 0.016948 0.030433 0.003102 0.053918 4C 2pz 0.188020 0.292738 -0.046299 -0.033432 -0.113099 0.869211 4C 2px -0.147723 -0.840546 0.347219 0.282627 -0.064667 0.194256 4C 2py 0.057304 -0.154002 0.096450 0.085417 -0.083291 0.600211 4C 3pz 0.099773 0.106513 -0.129833 -0.138436 0.829294 1.524854 4C 3px -0.026433 -0.248380 0.308186 0.487916 0.152679 0.292036 4C 3py 0.045837 -0.028533 0.037024 0.106418 0.515439 1.014989 4C 1dz2 0.026287 0.163076 -0.077146 -0.105072 -0.063920 -0.105556 4C 1dxz -0.056034 -0.272084 0.122899 0.171500 -0.078360 -0.147590 4C 1dyz 0.010259 0.006205 -0.001133 -0.000999 -0.049486 -0.014968 4C 1dx2y2 0.012644 -0.017793 0.015807 0.015262 0.103467 0.224145 4C 1dxy -0.039701 -0.206020 0.102391 0.137039 0.027963 0.098265 4C 2dz2 0.108118 0.482743 -0.363256 -0.358069 -0.294955 -0.287336 4C 2dxz -0.154621 -0.809438 0.595042 0.607027 -0.372906 -0.408242 4C 2dyz 0.042985 0.037957 -0.028285 -0.026706 -0.161256 -0.028680 4C 2dx2y2 -0.000340 -0.032982 0.031339 0.021239 0.513787 0.614209 4C 2dxy -0.138873 -0.645894 0.493644 0.503065 0.173551 0.274386 4C 1f0 0.076988 0.397655 -0.234486 -0.306600 -0.009666 -0.010201 4C 1f+1 -0.077680 -0.389955 0.227591 0.294776 -0.037762 -0.030747 4C 1f-1 0.032520 0.111068 -0.060853 -0.072375 -0.063737 -0.008574 4C 1f+2 -0.050158 -0.252306 0.152322 0.207136 0.039650 0.023140 4C 1f-2 -0.090407 -0.468629 0.278363 0.350591 -0.029113 -0.002693 4C 1f+3 -0.074085 -0.382147 0.228661 0.307287 -0.011403 0.000425 4C 1f-3 -0.020267 -0.089740 0.055098 0.081928 -0.019001 -0.026059 5C 1s 0.000928 -0.000535 -0.001940 0.000703 -0.005762 0.025445 5C 2s 0.002390 -0.001815 -0.005197 0.001762 -0.002542 0.053931 5C 3s 0.020523 0.012229 0.030729 -0.005640 -0.305612 0.119354 5C 4s -0.250987 0.038487 0.136335 -0.065336 1.530869 -3.456045 5C 5s -0.200618 0.031388 0.080028 0.008085 -0.907866 -1.799799 5C 1pz 0.070566 -0.012690 0.035473 -0.041334 0.001907 -0.048702 5C 1px -0.225863 0.044509 -0.090284 0.120863 0.005731 -0.034495 5C 1py -0.042831 0.005757 -0.028930 0.029193 -0.009305 0.080360 5C 2pz 0.199012 -0.029323 0.165070 -0.082659 -0.056853 -0.534972 5C 2px -0.850052 0.190713 -0.368040 0.250518 -0.059329 -0.345967 5C 2py -0.070885 -0.003923 -0.139066 0.058272 0.130688 0.881638 5C 3pz 0.025802 -0.056761 0.120571 -0.170674 0.415939 -0.889183 5C 3px -0.272847 0.026718 -0.419505 0.427423 0.289882 -0.589240 5C 3py 0.047540 0.067713 -0.054618 0.141114 -0.771375 1.507641 5C 1dz2 0.097041 -0.024298 0.049037 -0.048024 -0.041352 0.116772 5C 1dxz -0.136286 0.035027 -0.094176 0.082780 -0.074632 0.150211 5C 1dyz -0.118362 0.019791 -0.079462 0.069197 0.019748 0.044775 5C 1dx2y2 -0.168412 0.032534 -0.085809 0.084465 0.116984 -0.219916 5C 1dxy 0.264632 -0.046305 0.163400 -0.149799 0.058796 -0.085462 5C 2dz2 0.317876 -0.069764 0.274503 -0.180397 -0.234535 0.316822 5C 2dxz -0.438608 0.115056 -0.414984 0.277753 -0.357988 0.403020 5C 2dyz -0.340241 0.069103 -0.332328 0.220762 0.037182 0.127757 5C 2dx2y2 -0.500495 0.088830 -0.436249 0.287406 0.563909 -0.602473 5C 2dxy 0.783765 -0.153216 0.705102 -0.469074 0.264662 -0.231694 5C 1f0 0.176091 -0.036811 0.128926 -0.117573 0.027977 0.008787 5C 1f+1 -0.073019 0.015532 -0.062569 0.058916 -0.008160 0.019525 5C 1f-1 -0.204297 0.040865 -0.151418 0.123476 0.009714 -0.001417 5C 1f+2 -0.467367 0.089140 -0.352420 0.300873 0.050509 -0.003625 5C 1f-2 0.166411 -0.035887 0.115864 -0.091296 0.045370 -0.021934 5C 1f+3 -0.451175 0.086698 -0.336060 0.295067 -0.040218 0.021943 5C 1f-3 -0.482906 0.092790 -0.356149 0.300623 0.033580 -0.022658 6C 1s 0.000915 -0.000500 0.001990 -0.000528 -0.005703 0.025492 6C 2s 0.002350 -0.001734 0.005043 -0.001852 -0.002403 0.054025 6C 3s 0.020378 0.013150 -0.023781 0.020611 -0.305236 0.119212 6C 4s -0.248811 0.030147 -0.157641 -0.000542 1.520618 -3.460001 6C 5s -0.197961 0.032431 -0.062582 0.025477 -0.911214 -1.800837 6C 1pz -0.070052 0.012664 0.035019 -0.041279 -0.003078 0.048788 6C 1px 0.225426 -0.044590 -0.090160 0.121008 -0.001811 0.034676 6C 1py 0.042897 -0.006009 -0.028623 0.029333 0.009954 -0.080494 6C 2pz -0.198820 0.030462 0.163097 -0.086731 0.057259 0.534794 6C 2px 0.844406 -0.189500 -0.369018 0.250688 0.068633 0.349815 6C 2py 0.077293 0.001558 -0.136636 0.067064 -0.133363 -0.881662 6C 3pz -0.022541 0.056429 0.133128 -0.145241 -0.421441 0.888977 6C 3px 0.273027 -0.025935 -0.410587 0.444594 -0.274944 0.594587 6C 3py -0.048687 -0.065351 -0.078234 0.097688 0.776414 -1.509327 6C 1dz2 0.096513 -0.023991 -0.048267 0.049395 -0.039857 0.117557 6C 1dxz -0.136025 0.035215 0.095092 -0.079729 -0.076255 0.149392 6C 1dyz -0.118348 0.020026 0.078728 -0.070238 0.017988 0.044677 6C 1dx2y2 -0.169524 0.032422 0.084535 -0.089859 0.113990 -0.220585 6C 1dxy 0.263828 -0.046287 -0.164059 0.147223 0.063402 -0.085912 6C 2dz2 0.316171 -0.068520 -0.268184 0.189660 -0.230667 0.319403 6C 2dxz -0.439320 0.115200 0.422941 -0.263528 -0.361532 0.400481 6C 2dyz -0.340495 0.069870 0.330833 -0.221813 0.032528 0.127214 6C 2dx2y2 -0.502568 0.089171 0.425302 -0.312396 0.555686 -0.604736 6C 2dxy 0.782221 -0.152489 -0.709645 0.457838 0.276219 -0.233483 6C 1f0 -0.175320 0.036645 0.128855 -0.115885 -0.031304 -0.009152 6C 1f+1 0.074796 -0.015745 -0.063985 0.059239 0.009667 -0.019435 6C 1f-1 0.203815 -0.040747 -0.150895 0.123536 -0.006377 0.001904 6C 1f+2 0.467228 -0.089183 -0.350320 0.302253 -0.042260 0.004531 6C 1f-2 -0.166344 0.035959 0.116723 -0.089152 -0.047919 0.021498 6C 1f+3 0.450354 -0.086728 -0.335963 0.292065 0.048517 -0.021483 6C 1f-3 0.485007 -0.092572 -0.356675 0.303370 -0.024906 0.023403 7C 1s -0.001915 0.000239 0.001228 0.001117 -0.005372 -0.025013 7C 2s -0.005478 0.000933 0.003113 0.002849 -0.001758 -0.052739 7C 3s 0.016282 -0.012805 -0.010143 -0.002964 -0.317880 -0.140394 7C 4s 0.233300 -0.003960 -0.130841 -0.153270 1.559758 3.498627 7C 5s 0.236876 0.011418 -0.059872 -0.026513 -0.841792 1.770727 7C 1pz -0.022660 -0.069238 -0.015932 -0.037064 -0.012335 -0.080071 7C 1px 0.041758 0.227457 0.067999 0.135242 0.012113 -0.014338 7C 1py 0.003066 0.047108 0.017634 0.031787 -0.001134 -0.053737 7C 2pz -0.173263 -0.279596 -0.056473 -0.050464 0.113742 -0.870913 7C 2px 0.151048 0.837651 0.346500 0.280927 0.080642 -0.190151 7C 2py -0.047233 0.163998 0.091234 0.076236 0.089840 -0.598995 7C 3pz -0.105702 -0.120664 -0.131387 -0.119115 -0.839108 -1.525687 7C 3px 0.026360 0.241883 0.308333 0.491941 -0.126782 -0.293050 7C 3py -0.048909 0.019908 0.036534 0.119351 -0.511721 -1.016280 7C 1dz2 0.026846 0.163891 0.079036 0.109371 -0.057767 -0.104956 7C 1dxz -0.054720 -0.269530 -0.121712 -0.167595 -0.087503 -0.148545 7C 1dyz 0.009707 0.004980 0.002046 0.003436 -0.049749 -0.015411 7C 1dx2y2 0.010760 -0.019526 -0.017589 -0.020529 0.101694 0.223556 7C 1dxy -0.040622 -0.206526 -0.103283 -0.138873 0.020627 0.098794 7C 2dz2 0.108630 0.477339 0.365722 0.370320 -0.272210 -0.283410 7C 2dxz -0.152807 -0.811462 -0.594862 -0.595994 -0.411548 -0.415165 7C 2dyz 0.042862 0.032154 0.028000 0.032718 -0.160643 -0.030261 7C 2dx2y2 -0.000473 -0.023684 -0.032018 -0.036664 0.511389 0.612877 7C 2dxy -0.137721 -0.639385 -0.494145 -0.507615 0.143791 0.273376 7C 1f0 -0.076545 -0.397409 -0.235685 -0.307874 -0.008512 0.009072 7C 1f+1 0.077321 0.388595 0.227456 0.293952 0.055198 0.031917 7C 1f-1 -0.031138 -0.108202 -0.061516 -0.074823 0.059825 0.008450 7C 1f+2 0.049137 0.249663 0.152397 0.207511 -0.027361 -0.022366 7C 1f-2 0.090557 0.468388 0.279170 0.350373 0.049723 0.003755 7C 1f+3 0.073458 0.380036 0.228010 0.305772 0.029353 0.000447 7C 1f-3 0.020681 0.091388 0.056509 0.083541 0.023775 0.026176 8C 1s -0.000608 0.000110 0.000523 -0.000258 -0.002449 0.003184 8C 2s -0.000698 0.000167 0.000618 -0.000267 -0.004118 0.004050 8C 3s 0.000417 -0.004546 0.005556 -0.006727 0.159266 -0.062556 8C 4s 0.030101 0.004509 -0.061853 0.032288 -0.272457 -0.177200 8C 5s -0.033177 -0.063092 0.036380 0.000954 1.246409 -0.829245 8C 1pz 0.019868 -0.004057 -0.017854 0.013608 -0.011577 0.015480 8C 1px -0.065534 0.014022 0.060616 -0.042802 -0.006821 0.009248 8C 1py -0.011705 0.001825 0.010764 -0.008864 0.027644 -0.026293 8C 2pz -0.136001 0.027752 0.158443 -0.105375 0.077323 0.013659 8C 2px 0.456252 -0.106252 -0.484064 0.335769 0.023445 0.017702 8C 2py 0.089836 -0.012848 -0.114839 0.072191 -0.072153 -0.086460 8C 3pz 0.002062 0.006364 -0.011528 0.010156 -0.192388 0.162429 8C 3px 0.010665 0.005795 0.040132 -0.046899 -0.126196 0.098991 8C 3py 0.002637 -0.019722 0.014686 -0.010339 0.261874 -0.141402 8C 1dz2 -0.039273 0.006985 0.027103 -0.023645 0.000195 -0.003017 8C 1dxz 0.054891 -0.009979 -0.038733 0.032832 -0.004889 -0.006622 8C 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-0.001775 -0.007944 -0.003663 -0.006383 0.024611 0.060616 35O 2pz -0.075412 -0.446201 -0.263751 -0.338207 -0.273635 -0.191878 35O 2px 0.090690 0.686583 0.406118 0.453306 -0.141559 -0.607399 35O 2py -0.009879 -0.008951 -0.009631 -0.039863 -0.214833 -0.356449 35O 3pz 0.018666 0.167757 0.237777 0.326533 0.274329 0.279517 35O 3px -0.027999 0.473983 0.332497 0.354590 0.001097 -0.977150 35O 3py 0.025422 0.264379 0.269142 0.338661 0.161646 -0.191027 35O 1dz2 -0.013753 0.220950 0.145977 0.180677 0.138843 -0.032100 35O 1dxz -0.030530 0.052582 0.085099 0.090581 0.280322 0.208642 35O 1dyz 0.039970 0.178127 0.221621 0.216544 0.230557 0.237127 35O 1dx2y2 -0.031904 -0.190276 -0.105782 -0.170206 -0.211448 0.048690 35O 1dxy 0.005067 -0.077720 0.039150 -0.008073 0.065745 0.264838 35O 2dz2 -0.009955 -0.389657 -0.256327 -0.306584 -0.128548 0.129159 35O 2dxz -0.024595 -0.367640 -0.293598 -0.348385 -0.409774 -0.321265 35O 2dyz -0.076141 -0.372597 -0.372241 -0.391320 -0.306067 -0.334666 35O 2dx2y2 0.078867 0.487084 0.287803 0.391511 0.233915 -0.157551 35O 2dxy -0.018260 0.072546 -0.064532 -0.025328 -0.155720 -0.475730 35O 1f0 0.025914 0.214785 0.129119 0.163918 0.102255 0.071618 35O 1f+1 -0.041067 -0.260290 -0.137039 -0.171953 -0.019810 0.072442 35O 1f-1 -0.006373 -0.044181 0.008922 -0.013113 0.028931 0.073641 35O 1f+2 -0.015313 -0.097488 -0.069891 -0.087627 -0.103459 -0.076850 35O 1f-2 -0.059470 -0.295144 -0.169541 -0.218490 -0.082124 -0.056617 35O 1f+3 -0.044789 -0.249626 -0.134004 -0.180527 -0.084553 -0.001018 35O 1f-3 -0.000836 -0.089043 -0.029733 -0.040552 0.018583 0.128023 726 727 728 729 730 731 22.36777 22.36875 22.37165 22.38014 23.40780 23.40884 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000060 -0.000052 -0.000234 -0.000050 0.000010 -0.000011 0Cu 2s -0.000158 -0.000132 -0.000290 -0.000113 0.000005 -0.000046 0Cu 3s -0.001090 -0.000936 -0.003780 -0.000885 0.000147 -0.000221 0Cu 4s 0.002600 0.002152 0.003008 0.001725 -0.000020 0.000795 0Cu 5s -0.009796 -0.010196 0.133100 -0.004706 -0.001312 -0.003805 0Cu 6s 0.011309 0.001639 -0.000758 0.003404 0.012037 0.013005 0Cu 1pz -0.000777 0.000436 0.000341 -0.000127 -0.001817 0.000952 0Cu 1px -0.000219 0.000277 -0.000991 -0.000081 -0.000424 0.000635 0Cu 1py -0.000477 -0.000789 -0.000207 -0.000026 -0.001042 -0.001829 0Cu 2pz 0.003612 -0.002045 -0.001549 0.000611 0.007991 -0.004173 0Cu 2px 0.001019 -0.001288 0.004483 0.000378 0.001882 -0.002776 0Cu 2py 0.002232 0.003669 0.000928 0.000119 0.004551 0.008052 0Cu 3pz -0.009597 0.005533 0.003801 -0.001925 -0.014649 0.007481 0Cu 3px -0.002824 0.003360 -0.010828 -0.001059 -0.003866 0.004736 0Cu 3py -0.006008 -0.009815 -0.002236 -0.000338 -0.007862 -0.014926 0Cu 1dz2 0.000607 -0.000774 -0.000080 0.000645 0.000840 -0.000515 0Cu 1dxz -0.001465 0.001178 -0.000105 0.000641 -0.001628 0.000586 0Cu 1dyz 0.000112 0.000950 0.000032 0.000483 -0.000017 0.000701 0Cu 1dx2y2 0.000357 0.001143 0.000125 0.000662 0.000059 0.001088 0Cu 1dxy -0.001601 -0.001106 -0.000078 0.000351 -0.001031 -0.001484 0Cu 2dz2 -0.001964 0.002580 0.000407 -0.001938 -0.001657 0.001140 0Cu 2dxz 0.005019 -0.003946 0.000574 -0.002259 0.003715 -0.000990 0Cu 2dyz -0.000305 -0.003360 -0.000130 -0.001099 0.000104 -0.001513 0Cu 2dx2y2 -0.001313 -0.003939 -0.000757 -0.002210 -0.000428 -0.002610 0Cu 2dxy 0.005390 0.003656 0.000154 -0.000972 0.002053 0.003146 0Cu 3dz2 0.002319 -0.004581 0.000499 -0.006947 0.001808 -0.001904 0Cu 3dxz -0.010905 0.007409 -0.000568 0.007778 -0.007381 -0.000559 0Cu 3dyz -0.000994 0.010098 0.002417 -0.029509 -0.000831 0.002813 0Cu 3dx2y2 0.004307 0.009386 0.000740 0.001483 0.002137 0.005866 0Cu 3dxy -0.011121 -0.005439 -0.000552 -0.010311 -0.001679 -0.004561 0Cu 4pz -0.007144 0.009819 0.000149 0.000747 -0.033368 0.024474 0Cu 4px 0.002308 0.005598 0.001029 0.001072 -0.000699 0.017218 0Cu 4py -0.011505 -0.004149 0.011411 0.004634 -0.032599 -0.031044 0Cu 4dz2 -0.010147 -0.015313 0.012261 0.112455 0.012110 -0.021849 0Cu 4dxz -0.022854 0.007363 0.025533 -0.012208 -0.046250 0.009948 0Cu 4dyz 0.003156 0.011798 -0.007433 0.268036 -0.003797 0.019903 0Cu 4dx2y2 0.031892 0.024703 -0.040014 0.047083 0.010675 0.037698 0Cu 4dxy -0.010485 0.008830 -0.017689 0.111371 -0.028755 -0.026439 0Cu 1f0 0.000269 0.000239 -0.000084 -0.000093 -0.000256 -0.001339 0Cu 1f+1 0.000118 0.000160 0.000085 -0.000057 -0.000806 0.000215 0Cu 1f-1 0.000251 -0.000217 0.000032 -0.000011 -0.002493 -0.000725 0Cu 1f+2 0.000082 0.000145 0.000129 -0.000017 0.001748 -0.001531 0Cu 1f-2 0.000126 -0.000034 0.000056 0.000154 -0.000716 -0.001818 0Cu 1f+3 0.000027 -0.000168 0.000131 0.000044 -0.000487 0.001521 0Cu 1f-3 -0.000177 0.000159 0.000113 -0.000071 -0.000455 -0.000812 1Cu 1s 0.000054 0.000050 -0.000256 -0.000039 -0.000009 0.000012 1Cu 2s 0.000154 0.000131 -0.000346 -0.000089 0.000003 0.000052 1Cu 3s 0.001000 0.000919 -0.004183 -0.000698 -0.000122 0.000254 1Cu 4s -0.002591 -0.002144 0.003924 0.001346 -0.000096 -0.000889 1Cu 5s 0.015221 0.010733 0.128193 -0.003223 0.003018 0.004054 1Cu 6s -0.011893 -0.001444 -0.004356 0.006132 -0.012026 -0.012652 1Cu 1pz -0.000809 0.000443 -0.000322 0.000119 -0.001835 0.000951 1Cu 1px -0.000187 0.000285 0.000994 0.000069 -0.000426 0.000638 1Cu 1py -0.000489 -0.000781 0.000227 0.000034 -0.001063 -0.001823 1Cu 2pz 0.003761 -0.002077 0.001461 -0.000575 0.008072 -0.004170 1Cu 2px 0.000874 -0.001324 -0.004500 -0.000321 0.001896 -0.002785 1Cu 2py 0.002291 0.003634 -0.001023 -0.000157 0.004648 0.008023 1Cu 3pz -0.010025 0.005632 -0.003576 0.001840 -0.014866 0.007498 1Cu 3px -0.002487 0.003451 0.010888 0.000870 -0.003929 0.004764 1Cu 3py -0.006203 -0.009711 0.002493 0.000439 -0.008159 -0.014848 1Cu 1dz2 -0.000641 0.000790 -0.000098 0.000655 -0.000849 0.000515 1Cu 1dxz 0.001485 -0.001181 -0.000163 0.000669 0.001652 -0.000588 1Cu 1dyz -0.000117 -0.000944 -0.000021 0.000559 0.000001 -0.000703 1Cu 1dx2y2 -0.000359 -0.001134 0.000156 0.000666 -0.000070 -0.001081 1Cu 1dxy 0.001624 0.001104 -0.000148 0.000372 0.001055 0.001461 1Cu 2dz2 0.002092 -0.002632 0.000497 -0.001996 0.001685 -0.001143 1Cu 2dxz -0.005096 0.003958 0.000777 -0.002356 -0.003816 0.000996 1Cu 2dyz 0.000317 0.003351 0.000104 -0.001412 -0.000059 0.001518 1Cu 2dx2y2 0.001307 0.003907 -0.000872 -0.002226 0.000482 0.002585 1Cu 2dxy -0.005486 -0.003642 0.000406 -0.001065 -0.002149 -0.003058 1Cu 3dz2 -0.002571 0.004561 -0.000235 -0.006397 -0.001854 0.001904 1Cu 3dxz 0.011270 -0.007436 -0.001141 0.007921 0.007760 0.000553 1Cu 3dyz 0.001341 -0.010520 0.000947 -0.027661 0.000780 -0.002773 1Cu 3dx2y2 -0.004281 -0.009389 0.001181 0.001534 -0.002348 -0.005776 1Cu 3dxy 0.011575 0.005215 -0.001299 -0.009673 0.001957 0.004295 1Cu 4pz -0.002259 0.008131 0.000235 -0.001403 -0.031650 0.023727 1Cu 4px 0.003307 0.004975 -0.001109 -0.000264 -0.000059 0.016902 1Cu 4py -0.008172 -0.004239 -0.010996 -0.004739 -0.030094 -0.031675 1Cu 4dz2 0.009378 0.016858 0.009159 0.114770 -0.011414 0.021641 1Cu 4dxz 0.023994 -0.007196 0.022313 -0.010636 0.047298 -0.009619 1Cu 4dyz -0.006629 -0.007869 -0.009918 0.270836 0.004746 -0.019559 1Cu 4dx2y2 -0.034514 -0.023855 -0.035312 0.045905 -0.011920 -0.037436 1Cu 4dxy 0.007686 -0.007546 -0.017147 0.111718 0.028771 0.025770 1Cu 1f0 0.000269 0.000241 0.000075 0.000092 -0.000262 -0.001342 1Cu 1f+1 0.000112 0.000160 -0.000091 0.000055 -0.000812 0.000209 1Cu 1f-1 0.000277 -0.000223 -0.000032 0.000004 -0.002487 -0.000723 1Cu 1f+2 0.000068 0.000148 -0.000124 0.000002 0.001742 -0.001523 1Cu 1f-2 0.000135 -0.000038 -0.000072 -0.000137 -0.000711 -0.001809 1Cu 1f+3 0.000029 -0.000169 -0.000126 -0.000043 -0.000487 0.001518 1Cu 1f-3 -0.000186 0.000159 -0.000101 0.000062 -0.000456 -0.000813 2C 1s -0.980026 0.197376 -0.712008 0.657390 0.042454 0.007670 2C 2s 1.243658 -0.250516 0.903714 -0.834830 -0.054142 -0.010050 2C 3s -1.095887 0.227377 -0.798900 0.754334 0.114694 0.020132 2C 4s 0.313575 -0.092969 0.240691 -0.315220 -0.962543 -0.096564 2C 5s -1.463864 0.268238 -1.094398 0.400006 0.868516 0.193803 2C 1pz -0.031346 0.007131 -0.022753 0.024794 -0.011584 -0.000823 2C 1px -0.006461 0.001467 -0.004738 0.005191 -0.004266 -0.000206 2C 1py -0.018542 0.004614 -0.013765 0.014524 -0.002413 -0.000602 2C 2pz 0.006418 -0.014255 0.008167 -0.053444 -0.494853 -0.027006 2C 2px 0.008262 -0.004560 0.006802 -0.013820 -0.069671 -0.001433 2C 2py -0.019978 -0.003613 -0.010702 -0.022786 -0.378247 -0.035399 2C 3pz -0.101002 0.011997 -0.079766 -0.070260 0.244153 0.009375 2C 3px -0.013037 0.000936 -0.009062 -0.020538 0.068152 -0.011012 2C 3py -0.099917 0.010109 -0.073637 -0.023716 0.095241 0.066392 2C 1dz2 0.000167 -0.000840 0.000414 -0.000599 -0.002005 0.002408 2C 1dxz 0.003604 -0.001050 0.002562 -0.002518 0.002104 0.000594 2C 1dyz -0.007797 0.001504 -0.005609 0.003237 -0.006867 -0.001551 2C 1dx2y2 -0.002292 0.000314 -0.001579 0.002605 -0.004398 0.002885 2C 1dxy -0.003567 0.000664 -0.002562 0.002202 -0.004472 0.000929 2C 2dz2 0.020300 -0.005756 0.015029 -0.025100 -0.088546 -0.014539 2C 2dxz -0.008134 0.000947 -0.004425 -0.004056 -0.079478 -0.010142 2C 2dyz 0.051166 -0.015582 0.038062 -0.041907 -0.049764 0.002538 2C 2dx2y2 0.012189 -0.001203 0.007517 -0.001577 0.083422 -0.001200 2C 2dxy 0.019351 -0.005359 0.014172 -0.013407 0.018961 0.001023 2C 1f0 -0.022463 0.003931 -0.016315 0.013499 0.013185 0.001197 2C 1f+1 0.001522 -0.000916 0.001230 -0.003443 0.023010 0.002604 2C 1f-1 -0.046421 0.008001 -0.033421 0.029115 0.058966 0.003239 2C 1f+2 0.011992 -0.001810 0.008567 -0.006678 -0.037465 -0.002810 2C 1f-2 -0.068933 0.013059 -0.049778 0.045096 0.014790 0.000310 2C 1f+3 0.057121 -0.011271 0.041473 -0.038161 0.012496 0.000790 2C 1f-3 -0.052402 0.010092 -0.037919 0.033904 0.007565 0.000997 3C 1s 0.186885 0.958420 -0.669231 -0.732904 0.007844 -0.042345 3C 2s -0.237191 -1.216287 0.849404 0.930716 -0.010278 0.053998 3C 3s 0.215333 1.071311 -0.749010 -0.839733 0.020087 -0.113848 3C 4s -0.088488 -0.302851 0.214952 0.342675 -0.095836 0.958580 3C 5s 0.251251 1.444547 -1.085722 -0.527505 0.179836 -0.860302 3C 1pz 0.003873 0.015969 -0.011247 -0.014178 -0.000526 0.002076 3C 1px 0.002660 0.010976 -0.007624 -0.009646 -0.000130 0.001219 3C 1py -0.006750 -0.030400 0.020936 0.027154 0.000852 -0.012430 3C 2pz -0.002920 0.018445 -0.012746 0.019954 -0.032790 0.335499 3C 2px -0.003912 0.009817 -0.006352 0.013518 -0.018663 0.224827 3C 2py 0.015151 0.007368 -0.004879 -0.057091 0.025013 -0.477395 3C 3pz 0.008450 0.090616 -0.068990 0.010887 0.062749 -0.082510 3C 3px 0.004245 0.050159 -0.043878 0.013633 0.020016 -0.057838 3C 3py -0.010712 -0.098466 0.085625 -0.060598 -0.002543 0.249269 3C 1dz2 0.000029 -0.002320 0.001324 0.002068 -0.003107 -0.004892 3C 1dxz 0.000037 -0.000387 0.000126 0.001246 -0.002268 -0.002201 3C 1dyz -0.001520 -0.008224 0.005862 0.004460 0.001259 -0.007795 3C 1dx2y2 0.001411 0.003553 -0.002503 -0.003444 -0.001056 0.001471 3C 1dxy -0.000258 -0.002265 0.001479 0.000614 -0.000181 -0.001546 3C 2dz2 0.005373 0.025110 -0.016129 -0.020835 0.007419 0.018071 3C 2dxz -0.002054 -0.002829 0.001866 0.007725 0.000322 0.057858 3C 2dyz 0.014528 0.048584 -0.034519 -0.043780 -0.004789 -0.025923 3C 2dx2y2 0.001282 -0.000504 -0.000163 -0.014624 0.015434 -0.127600 3C 2dxy 0.007238 0.020975 -0.014195 -0.023151 0.004485 -0.057689 3C 1f0 -0.000758 -0.007087 0.004849 0.004846 -0.001395 0.031674 3C 1f+1 0.012668 0.067250 -0.046838 -0.050465 0.000431 -0.000418 3C 1f-1 0.006064 0.032783 -0.022953 -0.024492 -0.000641 0.010076 3C 1f+2 -0.013249 -0.073306 0.050967 0.054211 -0.001626 0.034956 3C 1f-2 -0.000323 -0.005505 0.003814 0.002533 -0.003101 0.041065 3C 1f+3 0.007349 0.043107 -0.030240 -0.030498 0.002655 -0.037726 3C 1f-3 0.002568 0.010626 -0.007374 -0.010543 -0.002644 0.024000 4C 1s -0.040870 0.013116 -0.029006 0.038178 -0.995134 -0.071298 4C 2s 0.055886 -0.017499 0.039688 -0.051327 1.338237 0.095877 4C 3s -0.074253 0.005371 -0.066593 0.097461 -1.346677 -0.103493 4C 4s -0.217699 0.122385 -0.083312 -0.079678 -0.312894 0.021228 4C 5s 0.559997 -0.089029 0.401620 -0.744170 -1.141257 -0.138802 4C 1pz 0.036304 -0.007989 0.025055 -0.021104 -0.012051 0.002107 4C 1px 0.006857 -0.001621 0.004373 -0.003552 -0.002149 0.001965 4C 1py 0.024451 -0.004336 0.017148 -0.013591 -0.011601 -0.005510 4C 2pz -0.291338 0.068804 -0.185775 0.106572 -1.229329 -0.092765 4C 2px -0.048993 0.012911 -0.023958 0.003127 -0.228217 -0.027757 4C 2py -0.202900 0.041813 -0.129466 0.067868 -0.813403 -0.036132 4C 3pz -0.148668 0.001600 -0.115975 -0.598304 0.274486 0.106320 4C 3px 0.007372 -0.007385 -0.003907 -0.120290 0.054518 0.043711 4C 3py -0.106760 0.016808 -0.095500 -0.402931 0.203299 -0.034126 4C 1dz2 0.003303 -0.000773 0.001469 -0.002311 0.033136 0.000798 4C 1dxz 0.006560 -0.002506 0.003388 -0.005840 0.113737 0.007222 4C 1dyz 0.000158 0.000518 0.000554 0.002142 -0.085330 -0.004631 4C 1dx2y2 -0.010119 0.004694 -0.005236 0.007985 -0.187661 -0.014693 4C 1dxy -0.004322 0.002264 -0.001910 0.004123 -0.114434 -0.008110 4C 2dz2 0.183742 -0.034960 0.130238 -0.091663 0.370396 0.025655 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7C 5s -0.541266 0.081600 0.421048 -0.751730 1.133524 0.136477 7C 1pz 0.035305 -0.007851 -0.026239 0.021524 -0.012059 0.002113 7C 1px 0.006624 -0.001584 -0.004557 0.003619 -0.001948 0.001990 7C 1py 0.023719 -0.004247 -0.017920 0.013844 -0.011448 -0.005482 7C 2pz -0.285633 0.068721 0.196220 -0.110546 -1.225201 -0.090558 7C 2px -0.042596 0.011868 0.020569 -0.000471 -0.225489 -0.027425 7C 2py -0.196265 0.041305 0.134455 -0.069030 -0.809163 -0.034680 7C 3pz -0.156113 0.012053 0.125908 0.592338 0.274979 0.106576 7C 3px 0.016280 -0.007353 -0.009222 0.130885 0.054200 0.042768 7C 3py -0.106327 0.023121 0.096358 0.403370 0.202720 -0.034583 7C 1dz2 -0.003003 0.000698 0.001379 -0.002170 -0.032711 -0.000718 7C 1dxz -0.006713 0.002506 0.003849 -0.006126 -0.113576 -0.007033 7C 1dyz -0.000167 -0.000481 0.000567 0.002115 0.084485 0.004442 7C 1dx2y2 0.009773 -0.004588 -0.005446 0.008007 0.186323 0.014334 7C 1dxy 0.004031 -0.002183 -0.001872 0.004080 0.114878 0.008006 7C 2dz2 -0.178470 0.034472 0.136035 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8C 5s -0.284125 -1.455265 -1.068497 -0.509233 -0.177661 0.861480 8C 1pz 0.004132 0.016198 0.011025 0.013972 -0.000512 0.002017 8C 1px 0.002825 0.011197 0.007483 0.009575 -0.000139 0.001371 8C 1py -0.007197 -0.030872 -0.020540 -0.026788 0.000824 -0.012422 8C 2pz -0.002338 0.018577 0.012911 -0.019886 -0.032541 0.336544 8C 2px -0.003487 0.009118 0.005916 -0.014059 -0.018308 0.223301 8C 2py 0.014640 0.008137 0.004335 0.056949 0.024594 -0.477658 8C 3pz 0.011300 0.090739 0.068147 -0.012297 0.062485 -0.081763 8C 3px 0.005296 0.049815 0.043504 -0.013972 0.019981 -0.059508 8C 3py -0.014332 -0.097724 -0.084409 0.061948 -0.001827 0.249461 8C 1dz2 -0.000003 0.002378 0.001326 0.002054 0.003148 0.004924 8C 1dxz -0.000063 0.000339 0.000085 0.001189 0.002249 0.002157 8C 1dyz 0.001684 0.008311 0.005769 0.004368 -0.001245 0.007791 8C 1dx2y2 -0.001459 -0.003586 -0.002412 -0.003384 0.001044 -0.001501 8C 1dxy 0.000294 0.002225 0.001396 0.000540 0.000149 0.001548 8C 2dz2 -0.005759 -0.025178 -0.015547 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9C 5s 1.427949 -0.271011 -1.143369 0.418898 -0.864307 -0.191186 9C 1pz -0.030310 0.006917 0.023731 -0.025128 -0.011307 -0.000794 9C 1px -0.006355 0.001430 0.004990 -0.005323 -0.004781 -0.000257 9C 1py -0.017945 0.004487 0.014355 -0.014732 -0.002601 -0.000628 9C 2pz 0.005464 -0.013573 -0.008039 0.053457 -0.495561 -0.026195 9C 2px 0.009738 -0.004595 -0.008612 0.015322 -0.062620 -0.000618 9C 2py -0.018787 -0.003330 0.010483 0.023259 -0.374127 -0.034378 9C 3pz -0.100979 0.014109 0.083831 0.068619 0.240551 0.008989 9C 3px -0.011150 0.000628 0.009333 0.019968 0.073663 -0.011037 9C 3py -0.097073 0.010716 0.076567 0.022631 0.097029 0.066290 9C 1dz2 -0.000040 0.000808 0.000298 -0.000508 0.001952 -0.002468 9C 1dxz -0.003593 0.001054 0.002799 -0.002660 -0.001969 -0.000533 9C 1dyz 0.007464 -0.001475 -0.005762 0.003240 0.006830 0.001610 9C 1dx2y2 0.002207 -0.000292 -0.001631 0.002612 0.004326 -0.002794 9C 1dxy 0.003363 -0.000617 -0.002595 0.002172 0.004602 -0.001044 9C 2dz2 -0.020363 0.005663 0.016427 -0.025888 0.086798 0.014235 9C 2dxz 0.009144 -0.001260 -0.005778 -0.003119 0.081064 0.010078 9C 2dyz -0.050032 0.015280 0.040125 -0.043018 0.049504 -0.002636 9C 2dx2y2 -0.012264 0.001233 0.008252 -0.002134 -0.083512 0.001400 9C 2dxy -0.017835 0.005185 0.013731 -0.012624 -0.017344 -0.000919 9C 1f0 -0.022386 0.003979 0.017456 -0.014154 0.013205 0.001117 9C 1f+1 0.000799 -0.000763 -0.000723 0.002992 0.022744 0.002588 9C 1f-1 -0.042462 0.007286 0.032930 -0.027861 0.058897 0.003225 9C 1f+2 0.016837 -0.002798 -0.012990 0.010418 -0.036793 -0.002639 9C 1f-2 -0.068742 0.013105 0.053511 -0.047163 0.014336 0.000242 9C 1f+3 0.058932 -0.011677 -0.046084 0.041309 0.012707 0.000750 9C 1f-3 -0.044358 0.008591 0.034559 -0.029971 0.008020 0.001029 10H 1s 0.036350 -0.007224 0.026125 -0.024420 -0.014906 -0.000669 10H 2s 0.204234 -0.037941 0.149759 -0.141331 -0.051131 -0.006892 10H 3s 0.205657 -0.042970 0.152997 -0.119597 -0.052561 -0.007669 10H 1pz 0.059947 -0.011782 0.043427 -0.041351 0.025406 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-0.000600 0.000146 -0.000049 0.001946 -0.035111 30O 1f-3 0.000044 -0.002989 0.002597 0.002338 -0.005065 0.070400 31O 1s 0.000902 0.005259 0.003591 0.004498 -0.001130 0.015725 31O 2s 0.000087 0.000171 0.000044 0.000097 -0.000170 0.002660 31O 3s -0.013751 -0.065121 -0.041626 -0.052210 0.022966 -0.334821 31O 4s 0.047260 0.223710 0.142087 0.185616 -0.070485 1.049246 31O 5s 0.052062 0.055089 0.032620 -0.355248 -0.016819 0.542448 31O 1pz -0.002051 -0.012998 -0.008315 -0.007846 0.001660 -0.047385 31O 1px 0.002245 0.005252 0.002812 0.003679 -0.004559 0.064678 31O 1py 0.004849 0.013340 0.008425 0.008313 -0.004247 0.051908 31O 2pz 0.018264 0.077933 0.048551 0.035990 -0.021110 0.398443 31O 2px -0.016658 -0.039651 -0.019639 -0.015288 0.035061 -0.528061 31O 2py -0.029674 -0.090272 -0.055784 -0.041659 0.030234 -0.444848 31O 3pz 0.007828 0.008882 0.007247 -0.047407 -0.002041 0.146868 31O 3px -0.021330 -0.027437 -0.023244 0.173177 -0.002408 -0.102181 31O 3py -0.010397 -0.058181 -0.048935 -0.012534 0.010640 -0.185127 31O 1dz2 -0.000678 -0.000441 -0.000485 -0.002203 -0.000304 -0.002187 31O 1dxz -0.000409 0.001308 0.000177 0.000817 -0.001434 0.011134 31O 1dyz 0.000718 0.003707 0.002272 0.001667 -0.000038 0.007091 31O 1dx2y2 0.000521 0.005962 0.003734 0.005288 -0.000441 0.002135 31O 1dxy -0.001167 -0.005205 -0.003513 -0.004308 0.000832 -0.016968 31O 2dz2 0.000442 -0.000247 0.000582 0.006244 0.003297 -0.035949 31O 2dxz -0.002734 -0.009386 -0.002667 -0.001307 0.016001 -0.217815 31O 2dyz -0.007249 -0.027803 -0.016428 -0.012701 0.009890 -0.166645 31O 2dx2y2 -0.002441 -0.026399 -0.017752 -0.022453 -0.002518 0.040181 31O 2dxy 0.007784 0.023868 0.014288 0.012880 -0.016224 0.254830 31O 1f0 -0.000794 -0.001740 -0.000971 -0.001887 0.003444 -0.053519 31O 1f+1 0.000217 0.003535 0.002408 0.002298 0.001415 -0.015297 31O 1f-1 0.000122 -0.000790 -0.000433 -0.000411 0.000782 -0.006236 31O 1f+2 -0.000226 -0.001364 -0.001452 -0.001318 -0.002239 0.029319 31O 1f-2 0.001801 0.004170 0.002022 0.002730 -0.006910 0.096820 31O 1f+3 0.000150 -0.000606 -0.000169 0.000077 0.001930 -0.035458 31O 1f-3 -0.000014 -0.003041 -0.002557 -0.002331 -0.004988 0.070494 32O 1s -0.000122 -0.000065 -0.000668 -0.000125 -0.000267 -0.000153 32O 2s 0.000013 0.000014 0.000059 0.000015 0.000074 0.000053 32O 3s 0.000812 0.000051 0.006193 0.000757 0.000687 -0.000231 32O 4s -0.004275 -0.000906 -0.016149 -0.002219 -0.002856 -0.000035 32O 5s 0.022894 0.011964 0.015258 0.008811 0.027752 0.021296 32O 1pz -0.000828 0.000461 -0.000272 -0.000270 -0.000227 -0.000226 32O 1px 0.000352 0.000687 0.000709 -0.000102 0.000719 0.000691 32O 1py -0.000263 -0.000350 0.000023 0.000215 0.000262 0.000484 32O 2pz 0.004915 -0.003338 -0.000005 0.009699 0.007187 -0.002325 32O 2px -0.001873 -0.004252 -0.001305 0.002813 -0.002804 -0.006275 32O 2py 0.001617 0.002552 -0.001192 -0.000293 0.002098 0.002302 32O 3pz -0.008329 -0.007216 -0.001474 0.032051 0.003396 -0.007798 32O 3px 0.007972 0.004530 -0.000892 0.009169 0.008301 0.005087 32O 3py 0.005279 -0.001724 -0.003531 0.003457 0.010121 0.006663 32O 1dz2 -0.000145 -0.000214 -0.000334 0.000188 -0.001093 0.000220 32O 1dxz 0.000181 0.000267 -0.000637 0.000803 0.001026 -0.000600 32O 1dyz 0.000249 0.000363 -0.000040 -0.000042 -0.000348 -0.000076 32O 1dx2y2 -0.000016 -0.000062 0.000813 0.000851 0.000085 -0.000847 32O 1dxy -0.000481 0.000364 0.000126 0.000163 0.000506 0.001301 32O 2dz2 0.001033 0.000403 0.000301 0.002539 0.004612 -0.000009 32O 2dxz -0.000405 0.000620 0.001382 -0.004529 -0.002369 0.003176 32O 2dyz 0.000196 -0.002066 -0.000282 0.005283 0.003211 -0.001553 32O 2dx2y2 -0.000089 0.000436 -0.001912 -0.003057 -0.000879 0.002082 32O 2dxy 0.001091 -0.001552 0.000022 0.001414 -0.000932 -0.004207 32O 1f0 0.000109 0.000150 -0.000182 0.000761 0.000511 0.000219 32O 1f+1 -0.000137 0.000020 0.000062 0.000704 0.000303 -0.000488 32O 1f-1 0.000203 0.000054 -0.000223 0.000844 0.000806 0.000192 32O 1f+2 -0.000160 -0.000267 0.000304 -0.000504 -0.000709 -0.000213 32O 1f-2 -0.000161 0.000375 -0.000001 -0.000965 -0.000148 0.000966 32O 1f+3 -0.000108 0.000035 0.000391 0.000543 -0.000277 -0.000540 32O 1f-3 -0.000179 -0.000206 0.000073 0.000502 0.000504 -0.000037 33O 1s -0.005025 0.000911 0.004019 -0.004182 -0.015787 -0.001177 33O 2s -0.000201 0.000089 0.000090 -0.000123 -0.002643 -0.000158 33O 3s 0.063827 -0.014030 -0.048151 0.049942 0.335244 0.023152 33O 4s -0.219001 0.047887 0.164208 -0.177383 -1.054734 -0.071590 33O 5s -0.091020 0.053429 0.039873 0.316083 -0.536171 -0.004758 33O 1pz 0.014551 -0.004970 -0.010620 0.008563 0.061345 0.004629 33O 1px -0.009919 0.002411 0.007066 -0.006303 -0.072565 -0.004148 33O 1py 0.007498 -0.000261 -0.005635 0.003990 0.008359 -0.000859 33O 2pz -0.099197 0.031515 0.070471 -0.044582 -0.524037 -0.033699 33O 2px 0.064854 -0.020021 -0.043102 0.029152 0.595273 0.035806 33O 2py -0.042079 0.005655 0.032117 -0.019382 -0.079085 -0.000463 33O 3pz -0.100879 0.023541 0.078152 -0.008389 -0.224494 -0.010618 33O 3px 0.018140 -0.020652 -0.001294 -0.173458 0.139080 -0.004346 33O 3py -0.018755 0.003397 0.012833 -0.051772 -0.081362 -0.004476 33O 1dz2 0.006567 -0.000414 -0.004860 0.004752 0.004509 0.000650 33O 1dxz -0.005466 0.001299 0.004116 -0.003802 -0.019381 -0.000740 33O 1dyz 0.000630 -0.000096 -0.000422 -0.000109 -0.001543 -0.000480 33O 1dx2y2 -0.001507 0.000926 0.002065 -0.002440 0.005692 0.001146 33O 1dxy -0.003534 0.000508 0.002675 -0.004352 -0.008101 -0.000688 33O 2dz2 -0.032489 0.004379 0.024716 -0.021799 -0.052037 -0.003584 33O 2dxz 0.031353 -0.010416 -0.021220 0.014896 0.326813 0.019945 33O 2dyz -0.012904 0.002599 0.009444 -0.006795 -0.024377 -0.000547 33O 2dx2y2 0.002525 0.000492 -0.006120 0.009523 -0.172796 -0.013057 33O 2dxy 0.014505 -0.002443 -0.010886 0.014554 0.061370 0.004232 33O 1f0 -0.003113 0.000312 0.002870 -0.002294 0.044446 0.003523 33O 1f+1 0.002795 -0.000666 -0.002002 0.001925 0.068593 0.004154 33O 1f-1 -0.002492 0.000860 0.002237 -0.002360 0.002986 0.000132 33O 1f+2 -0.001418 0.001565 0.000488 -0.001010 -0.100055 -0.007052 33O 1f-2 0.003625 -0.000733 -0.002619 0.002371 0.020253 0.001783 33O 1f+3 -0.000648 0.000312 0.000107 -0.000644 -0.043264 -0.002862 33O 1f-3 -0.003756 0.000358 0.002795 -0.002114 0.020859 0.001616 34O 1s 0.000886 0.005176 0.003545 0.004430 -0.001042 0.015819 34O 2s 0.000098 0.000208 0.000071 0.000142 -0.000191 0.002647 34O 3s -0.014024 -0.065773 -0.042313 -0.053456 0.022561 -0.335990 34O 4s 0.048586 0.226146 0.143975 0.188992 -0.069874 1.057810 34O 5s 0.046663 0.090058 0.062634 -0.300981 -0.032077 0.534571 34O 1pz 0.000286 -0.005416 -0.003889 -0.002988 -0.001581 0.003563 34O 1px -0.004690 -0.016778 -0.010472 -0.011137 0.006129 -0.093461 34O 1py 0.003508 0.008438 0.005361 0.005113 -0.002251 0.019346 34O 2pz 0.001723 0.027976 0.021020 0.014383 0.005374 -0.020821 34O 2px 0.034228 0.110991 0.067304 0.056615 -0.051672 0.778128 34O 2py -0.019868 -0.058674 -0.038031 -0.029714 0.014252 -0.178169 34O 3pz 0.000723 0.008654 -0.003103 0.066809 0.002771 0.048078 34O 3px 0.031772 0.066947 0.049074 -0.135737 -0.006922 0.234166 34O 3py -0.013026 -0.083096 -0.058209 -0.094904 0.003491 -0.134310 34O 1dz2 -0.000377 0.002510 0.000764 0.001144 -0.001341 0.007756 34O 1dxz -0.000535 -0.002531 -0.001556 -0.003347 0.000087 -0.002404 34O 1dyz -0.000167 -0.002401 -0.001421 -0.003256 0.000717 -0.006552 34O 1dx2y2 -0.000833 -0.001487 -0.000773 -0.000715 0.000550 -0.016290 34O 1dxy 0.001517 0.008371 0.005808 0.006875 -0.000394 0.010911 34O 2dz2 -0.003644 -0.017753 -0.008382 -0.007277 0.013909 -0.180536 34O 2dxz 0.001933 0.013136 0.008695 0.014452 0.001186 -0.013420 34O 2dyz -0.000537 0.001551 0.000747 0.005022 -0.002237 0.025911 34O 2dx2y2 0.007446 0.012279 0.005162 0.002257 -0.019312 0.300232 34O 2dxy -0.009478 -0.043323 -0.029178 -0.030949 0.008537 -0.143187 34O 1f0 0.000167 0.002404 0.001305 0.001108 -0.000470 0.010170 34O 1f+1 -0.001141 -0.002485 -0.001226 -0.002168 0.005386 -0.078952 34O 1f-1 0.001256 0.002936 0.001947 0.002262 -0.001123 0.015653 34O 1f+2 -0.000176 0.000564 0.000388 0.000114 -0.000013 -0.005341 34O 1f-2 -0.000819 -0.004577 -0.003077 -0.003432 -0.000862 0.014648 34O 1f+3 -0.000562 0.001969 0.002124 0.001329 0.007143 -0.093421 34O 1f-3 0.000745 0.003360 0.002132 0.002521 -0.004026 0.062758 35O 1s -0.005145 0.000841 0.004139 -0.004117 -0.015714 -0.001096 35O 2s -0.000172 0.000092 0.000055 -0.000092 -0.002651 -0.000178 35O 3s 0.064052 -0.013270 -0.048110 0.047618 0.334340 0.022770 35O 4s -0.220442 0.045760 0.165301 -0.170565 -1.048520 -0.070074 35O 5s -0.065515 0.043473 -0.002370 0.361852 -0.539690 -0.023793 35O 1pz 0.007983 -0.003033 -0.005911 0.004563 0.010932 0.001440 35O 1px 0.011919 -0.004405 -0.008116 0.007130 0.085354 0.006279 35O 1py 0.012420 -0.001803 -0.009291 0.006938 0.040658 0.001255 35O 2pz -0.053209 0.016726 0.038965 -0.023853 -0.107178 -0.008286 35O 2px -0.084586 0.030163 0.053249 -0.030717 -0.708718 -0.048059 35O 2py -0.074514 0.016685 0.053215 -0.030576 -0.344446 -0.017967 35O 3pz -0.034759 -0.000160 0.041185 -0.092603 -0.103948 -0.006901 35O 3px -0.058040 0.025137 0.031275 0.153914 -0.192135 -0.005716 35O 3py -0.008446 0.007142 -0.000360 0.023004 -0.137803 -0.002251 35O 1dz2 -0.001489 0.001046 0.001562 -0.001471 -0.012352 -0.000032 35O 1dxz 0.007525 -0.001052 -0.005844 0.006189 0.009780 0.000629 35O 1dyz 0.001659 -0.000707 -0.001386 -0.000199 -0.001395 -0.000711 35O 1dx2y2 0.000597 0.000224 -0.000070 -0.000970 0.007028 0.000742 35O 1dxy 0.003406 -0.000288 -0.001723 0.002222 0.012924 0.001132 35O 2dz2 0.007533 -0.005495 -0.004655 0.001878 0.190235 0.011124 35O 2dxz -0.034138 0.006005 0.026114 -0.023783 -0.085847 -0.005213 35O 2dyz -0.015839 0.004387 0.011907 -0.006023 -0.020611 0.000140 35O 2dx2y2 -0.005887 0.003193 0.001365 0.005381 -0.193489 -0.013545 35O 2dxy -0.023504 0.006469 0.012841 -0.009132 -0.246922 -0.016936 35O 1f0 0.001437 0.000276 -0.001002 0.000575 0.022582 0.001225 35O 1f+1 -0.002922 -0.000252 0.002861 -0.002131 0.075851 0.005579 35O 1f-1 0.001924 -0.000549 -0.000794 0.000619 0.039229 0.003131 35O 1f+2 0.000926 0.000120 -0.000833 0.000965 -0.025543 -0.001455 35O 1f-2 -0.004288 0.001121 0.003401 -0.003090 -0.015054 -0.000979 35O 1f+3 0.002141 -0.000519 -0.001406 0.001168 0.026700 0.001380 35O 1f-3 0.002331 -0.001386 -0.001090 0.001626 0.100434 0.007039 732 733 734 735 736 737 23.43027 23.47561 43.57107 43.59470 43.86809 43.87202 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000456 -0.000014 -0.000281 -0.000697 -0.000092 0.000020 0Cu 2s -0.002632 -0.000017 -0.000627 -0.002228 -0.000236 0.000059 0Cu 3s -0.010553 -0.000220 -0.004936 -0.013422 -0.001676 0.000378 0Cu 4s 0.039648 0.000289 0.011601 0.032160 0.003990 -0.000868 0Cu 5s -0.445695 0.002348 0.279929 -0.000032 -0.025057 0.010350 0Cu 6s 0.002514 0.000092 -0.084733 -0.023157 0.023505 -0.003894 0Cu 1pz -0.000124 0.000012 -0.000153 0.000096 -0.000064 -0.000140 0Cu 1px 0.000363 0.000020 0.000494 -0.000208 0.000012 -0.000078 0Cu 1py -0.000051 -0.000021 -0.000049 0.000109 0.000015 0.000107 0Cu 2pz 0.000363 -0.000049 0.000731 -0.000440 0.000368 0.001596 0Cu 2px -0.001032 -0.000101 -0.002420 0.000972 -0.000230 0.000664 0Cu 2py 0.000362 0.000094 0.000155 -0.000490 0.000883 -0.000530 0Cu 3pz 0.001215 0.000221 -0.003469 0.002074 -0.001560 -0.010532 0Cu 3px -0.003857 0.000419 0.011519 -0.005338 0.001875 -0.003729 0Cu 3py -0.002203 -0.000291 0.000714 0.000893 -0.008451 0.001792 0Cu 1dz2 -0.000788 0.001640 -0.000956 -0.000238 -0.000038 0.000212 0Cu 1dxz -0.001047 -0.000321 -0.001289 0.000001 -0.000144 -0.000479 0Cu 1dyz -0.000235 0.004624 -0.000320 -0.000118 0.000225 -0.000296 0Cu 1dx2y2 0.001436 0.000411 0.001833 0.000093 0.000413 -0.000063 0Cu 1dxy 0.000735 0.001759 0.001000 0.000118 -0.000667 -0.000187 0Cu 2dz2 0.004224 -0.003937 0.002857 0.002640 0.000072 -0.000700 0Cu 2dxz 0.005586 0.000748 0.003787 0.002350 0.000384 0.001489 0Cu 2dyz 0.001276 -0.011414 0.000990 0.000990 -0.000690 0.000894 0Cu 2dx2y2 -0.007854 -0.000854 -0.005375 -0.003802 -0.001218 0.000168 0Cu 2dxy -0.003701 -0.004268 -0.003091 -0.001841 0.002220 0.000616 0Cu 3dz2 -0.021369 -0.003364 -0.002819 -0.024501 -0.000411 -0.001620 0Cu 3dxz -0.027635 0.000823 -0.001678 -0.030545 -0.000253 0.000120 0Cu 3dyz -0.006686 -0.006569 -0.001560 -0.007657 -0.000162 -0.004520 0Cu 3dx2y2 0.039670 -0.002242 0.002544 0.045594 0.000877 0.000671 0Cu 3dxy 0.017304 -0.003189 0.003490 0.019064 -0.001272 -0.002154 0Cu 4pz -0.027027 -0.004563 0.070504 -0.013768 0.002332 -0.050124 0Cu 4px 0.082502 -0.004112 -0.224404 0.037092 0.006818 -0.018698 0Cu 4py 0.017561 0.003254 -0.034477 -0.002507 -0.065559 -0.010536 0Cu 4dz2 -0.122051 -0.063926 0.174046 -0.231918 0.003503 0.067848 0Cu 4dxz -0.183339 0.015597 0.236202 -0.305921 -0.012619 -0.075784 0Cu 4dyz -0.021677 -0.189074 0.048092 -0.064364 0.029790 0.047635 0Cu 4dx2y2 0.280918 -0.023106 -0.326579 0.443781 0.032708 -0.031437 0Cu 4dxy 0.088387 -0.071274 -0.107765 0.175606 -0.070942 0.012520 0Cu 1f0 -0.000197 -0.000475 -0.000854 0.000515 0.000383 -0.000128 0Cu 1f+1 0.000165 0.000638 0.000585 -0.000342 0.000168 0.000525 0Cu 1f-1 -0.000018 -0.000747 0.000023 -0.000076 0.000675 0.000616 0Cu 1f+2 0.000220 -0.000405 0.001172 -0.000784 0.000108 -0.001024 0Cu 1f-2 0.000099 0.001465 0.000331 -0.000247 0.000810 -0.000171 0Cu 1f+3 0.000272 -0.000159 0.001281 -0.000846 -0.000438 0.000549 0Cu 1f-3 0.000120 -0.000867 0.000552 -0.000336 0.000657 -0.000050 1Cu 1s -0.000448 -0.000003 -0.000286 0.000697 -0.000096 0.000026 1Cu 2s -0.002612 0.000006 -0.000644 0.002232 -0.000248 0.000081 1Cu 3s -0.010404 -0.000036 -0.005044 0.013438 -0.001748 0.000504 1Cu 4s 0.039323 -0.000070 0.011849 -0.032211 0.004166 -0.001163 1Cu 5s -0.443627 0.004157 0.279769 0.002891 -0.025518 0.010965 1Cu 6s 0.003161 -0.000380 -0.084492 0.023215 0.023432 -0.004115 1Cu 1pz 0.000113 -0.000013 0.000153 0.000099 0.000070 0.000138 1Cu 1px -0.000364 -0.000028 -0.000492 -0.000208 -0.000009 0.000078 1Cu 1py 0.000046 0.000018 0.000048 0.000111 -0.000016 -0.000119 1Cu 2pz -0.000314 0.000056 -0.000731 -0.000454 -0.000399 -0.001586 1Cu 2px 0.001039 0.000139 0.002410 0.000977 0.000218 -0.000664 1Cu 2py -0.000342 -0.000083 -0.000153 -0.000501 -0.000877 0.000580 1Cu 3pz -0.001332 -0.000217 0.003465 0.002116 0.001650 0.010514 1Cu 3px 0.003824 -0.000536 -0.011468 -0.005396 -0.001846 0.003741 1Cu 3py 0.002184 0.000278 -0.000718 0.000922 0.008435 -0.001890 1Cu 1dz2 -0.000777 0.001643 -0.000933 0.000235 -0.000035 0.000223 1Cu 1dxz -0.001044 -0.000324 -0.001300 -0.000005 -0.000161 -0.000454 1Cu 1dyz -0.000200 0.004656 -0.000300 0.000107 0.000227 -0.000299 1Cu 1dx2y2 0.001435 0.000426 0.001821 -0.000081 0.000421 -0.000088 1Cu 1dxy 0.000762 0.001782 0.001019 -0.000108 -0.000651 -0.000192 1Cu 2dz2 0.004182 -0.003946 0.002768 -0.002638 0.000071 -0.000753 1Cu 2dxz 0.005580 0.000778 0.003841 -0.002349 0.000451 0.001367 1Cu 2dyz 0.001156 -0.011546 0.000875 -0.000957 -0.000714 0.000914 1Cu 2dx2y2 -0.007852 -0.000918 -0.005360 0.003771 -0.001273 0.000295 1Cu 2dxy -0.003782 -0.004355 -0.003185 0.001813 0.002148 0.000644 1Cu 3dz2 -0.021250 -0.003307 -0.002706 0.024439 -0.000454 -0.001511 1Cu 3dxz -0.027557 0.000699 -0.001952 0.030720 -0.000445 0.000442 1Cu 3dyz -0.006406 -0.005943 -0.001070 0.007422 -0.000122 -0.004630 1Cu 3dx2y2 0.039588 -0.002148 0.002863 -0.045627 0.001078 0.000322 1Cu 3dxy 0.017425 -0.002907 0.003890 -0.019157 -0.001058 -0.002275 1Cu 4pz 0.027227 0.004134 -0.070445 -0.014256 -0.002631 0.050356 1Cu 4px -0.082094 0.004778 0.223963 0.038584 -0.006900 0.018577 1Cu 4py -0.018022 -0.003473 0.034475 -0.002191 0.065827 0.010864 1Cu 4dz2 -0.121882 -0.064975 0.173372 0.235948 0.003587 0.067627 1Cu 4dxz -0.183926 0.014431 0.234141 0.308326 -0.013056 -0.075860 1Cu 4dyz -0.020457 -0.188663 0.051524 0.072628 0.029777 0.047208 1Cu 4dx2y2 0.281541 -0.021942 -0.322685 -0.445401 0.033235 -0.032123 1Cu 4dxy 0.089411 -0.070464 -0.105452 -0.174542 -0.070499 0.011823 1Cu 1f0 0.000187 0.000473 0.000854 0.000531 -0.000382 0.000115 1Cu 1f+1 -0.000165 -0.000641 -0.000572 -0.000345 -0.000172 -0.000525 1Cu 1f-1 -0.000001 0.000739 -0.000019 -0.000064 -0.000674 -0.000629 1Cu 1f+2 -0.000221 0.000406 -0.001171 -0.000800 -0.000111 0.001033 1Cu 1f-2 -0.000097 -0.001467 -0.000339 -0.000277 -0.000809 0.000163 1Cu 1f+3 -0.000270 0.000155 -0.001264 -0.000848 0.000433 -0.000533 1Cu 1f-3 -0.000128 0.000864 -0.000552 -0.000336 -0.000658 0.000049 2C 1s -0.028040 -0.040650 0.001309 -0.000292 0.000129 0.000234 2C 2s 0.035745 0.052737 -0.002590 0.000569 -0.000253 -0.000471 2C 3s -0.088139 -0.130834 0.007861 0.000485 -0.000192 0.001249 2C 4s 0.721610 0.881656 0.006308 -0.006929 0.008238 0.004309 2C 5s -0.686729 -0.219511 -0.162350 0.021260 -0.050416 -0.091338 2C 1pz 0.006789 0.002586 0.003307 -0.000696 0.000000 0.001185 2C 1px 0.002399 0.001703 0.001259 0.000578 0.000784 -0.001009 2C 1py 0.001583 -0.000777 0.001392 0.000041 0.000493 -0.000032 2C 2pz 0.373417 0.434962 -0.006848 0.008368 0.014518 0.006434 2C 2px 0.057428 0.065977 -0.000747 -0.016416 -0.028076 -0.015741 2C 2py 0.276566 0.320774 -0.000312 -0.002600 -0.005012 0.000275 2C 3pz -0.187725 -0.065459 -0.018392 0.036931 0.001757 0.016614 2C 3px -0.056791 -0.031338 -0.002023 -0.101732 -0.048158 -0.105050 2C 3py -0.064171 -0.000802 -0.018869 -0.020350 -0.014670 -0.035841 2C 1dz2 0.001687 0.002738 -0.000309 -0.002227 -0.001415 -0.002328 2C 1dxz -0.001605 -0.000262 -0.000582 0.003314 0.002396 0.003601 2C 1dyz 0.005524 0.007844 0.000452 0.000539 0.000587 0.001253 2C 1dx2y2 0.003468 0.000702 0.001330 0.000779 0.000578 0.001885 2C 1dxy 0.003523 0.003086 0.000787 0.000585 0.001250 0.000015 2C 2dz2 0.067036 0.081013 0.003126 0.014874 0.010457 0.016061 2C 2dxz 0.056875 0.063550 0.005039 -0.023417 -0.015290 -0.022711 2C 2dyz 0.044656 0.056149 -0.003173 0.001451 -0.000121 0.000289 2C 2dx2y2 -0.059631 -0.063819 -0.005963 -0.000971 -0.004435 -0.004618 2C 2dxy -0.010887 -0.009303 -0.004762 -0.014927 -0.006168 -0.014732 2C 1f0 -0.009117 -0.007016 0.000870 0.001252 -0.001455 -0.000970 2C 1f+1 -0.016592 -0.013018 0.000741 -0.001209 0.001622 0.001238 2C 1f-1 -0.040356 -0.038300 0.000389 -0.000249 0.000007 -0.000463 2C 1f+2 0.026270 0.023574 -0.000536 -0.000854 0.000471 0.000240 2C 1f-2 -0.009476 -0.009081 0.000145 -0.001399 0.001293 0.002005 2C 1f+3 -0.008885 -0.008991 -0.000182 -0.000176 0.000603 0.001440 2C 1f-3 -0.005367 -0.003218 0.000558 -0.000308 0.000045 0.000189 3C 1s -0.028312 0.041190 0.001154 0.000337 -0.000033 -0.000123 3C 2s 0.036130 -0.053414 -0.002282 -0.000655 0.000060 0.000250 3C 3s -0.086721 0.131903 0.007418 -0.000130 -0.001811 -0.000147 3C 4s 0.704727 -0.895170 0.004699 0.004102 0.015667 -0.005545 3C 5s -0.674350 0.227257 -0.138957 0.000521 -0.046477 0.089192 3C 1pz 0.001373 0.000653 0.001211 -0.000111 -0.000350 -0.000677 3C 1px 0.000847 0.000866 0.000369 0.000750 0.001292 0.000484 3C 1py -0.007180 0.003418 -0.003461 -0.000141 -0.000094 0.000349 3C 2pz 0.241502 -0.289956 -0.000509 0.005466 -0.001235 0.010707 3C 2px 0.159681 -0.194458 0.001655 -0.017520 0.017803 -0.029736 3C 2py -0.354335 0.430538 0.009379 0.000873 -0.001395 -0.000706 3C 3pz -0.055361 0.000097 -0.015158 0.029925 -0.040172 0.023008 3C 3px -0.039344 -0.002648 -0.010102 -0.102111 0.100639 -0.038942 3C 3py 0.189578 -0.077398 0.009817 -0.021494 0.026498 -0.029123 3C 1dz2 -0.003738 0.002750 -0.000577 0.000118 -0.000759 -0.000270 3C 1dxz -0.001559 -0.000293 -0.000731 0.000173 0.000653 0.000585 3C 1dyz -0.006100 0.007997 -0.000774 0.001259 -0.001760 0.001320 3C 1dx2y2 0.001216 0.001161 0.000989 0.001425 -0.001316 0.001085 3C 1dxy -0.001266 0.002738 0.000332 -0.003539 0.004237 -0.002444 3C 2dz2 0.009420 -0.005841 0.004503 0.007547 -0.006429 0.002285 3C 2dxz 0.043030 -0.048579 0.002747 -0.010553 0.009611 -0.003660 3C 2dyz -0.025932 0.036875 0.005635 -0.007406 0.009524 -0.004230 3C 2dx2y2 -0.091269 0.108189 -0.007314 -0.014150 0.011808 -0.007506 3C 2dxy -0.044098 0.055604 -0.001170 0.023730 -0.025643 0.017678 3C 1f0 0.021127 -0.022183 0.000116 -0.000072 0.000543 0.000155 3C 1f+1 -0.000295 -0.001267 0.000437 0.000375 -0.000171 -0.000338 3C 1f-1 0.007102 -0.007688 0.000110 0.000099 -0.000938 0.000706 3C 1f+2 0.023284 -0.022953 -0.000252 -0.001659 -0.001774 0.001387 3C 1f-2 0.028295 -0.026902 -0.000459 0.000527 0.000779 -0.000238 3C 1f+3 -0.025855 0.023558 0.000653 -0.001453 -0.000653 0.001456 3C 1f-3 0.017130 -0.014210 -0.000673 -0.000970 -0.001832 0.001556 4C 1s 0.709927 0.695048 0.003897 -0.001102 0.000540 0.000661 4C 2s -0.955796 -0.937214 -0.008630 0.002311 -0.001161 -0.001429 4C 3s 1.016630 0.984854 0.003411 -0.017642 0.005016 0.004640 4C 4s -0.058116 0.056229 0.029582 0.068445 -0.019815 -0.015044 4C 5s 0.840250 1.333967 -0.212818 0.021695 -0.006492 -0.053172 4C 1pz 0.010410 0.007643 0.000665 0.002288 0.007941 0.010814 4C 1px 0.001916 0.001126 0.003671 -0.011424 -0.024450 -0.032943 4C 1py 0.009691 0.008642 0.001363 -0.002814 -0.004782 -0.006088 4C 2pz 0.841131 0.912977 0.034226 0.090368 0.139495 0.193790 4C 2px 0.154525 0.174160 0.019210 -0.239820 -0.424379 -0.589990 4C 2py 0.554725 0.601046 0.031204 -0.040875 -0.082755 -0.116677 4C 3pz -0.254563 0.454494 -0.175967 -0.115901 -0.100981 -0.180794 4C 3px -0.047449 0.088766 -0.041208 0.420504 0.180286 0.250244 4C 3py -0.186766 0.306360 -0.124355 0.099622 0.010079 -0.007817 4C 1dz2 -0.022591 -0.021327 -0.004356 0.006427 0.013885 0.019287 4C 1dxz -0.079967 -0.074076 -0.005674 -0.010401 -0.023953 -0.033323 4C 1dyz 0.061076 0.056322 0.002613 0.000362 0.000856 0.001378 4C 1dx2y2 0.131221 0.122886 0.010443 -0.000759 -0.000623 -0.000637 4C 1dxy 0.080802 0.075186 0.006121 -0.007846 -0.017201 -0.024201 4C 2dz2 -0.259622 -0.297537 -0.005118 0.063381 0.098275 0.130755 4C 2dxz -0.255849 -0.310239 0.004292 -0.117443 -0.171384 -0.229271 4C 2dyz -0.177010 -0.183722 0.000467 0.002530 -0.002606 0.000228 4C 2dx2y2 0.357068 0.434972 0.007702 0.001527 -0.010790 -0.009552 4C 2dxy 0.103233 0.138683 0.010756 -0.082356 -0.124835 -0.176605 4C 1f0 -0.045454 -0.046985 -0.000856 -0.002991 0.003959 0.001819 4C 1f+1 -0.104199 -0.108496 0.000017 -0.001778 -0.006285 -0.005546 4C 1f-1 0.003851 0.006990 -0.000405 0.003966 0.008729 0.013822 4C 1f+2 0.080477 0.082295 0.000187 0.010184 0.010435 0.016368 4C 1f-2 0.007439 0.008962 0.001214 -0.005163 -0.014357 -0.021663 4C 1f+3 0.017561 0.018929 0.000170 0.008135 0.010796 0.010896 4C 1f-3 -0.092696 -0.096789 -0.000840 0.007596 0.016423 0.021020 5C 1s 0.697097 -0.711519 0.003697 0.000747 0.000514 -0.000284 5C 2s -0.938512 0.959424 -0.008202 -0.001564 -0.001109 0.000611 5C 3s 0.996357 -1.007292 -0.000273 0.012719 0.003098 -0.007938 5C 4s -0.047101 -0.062194 0.045264 -0.050700 -0.008374 0.038116 5C 5s 0.838953 -1.349935 -0.181374 -0.023937 0.018151 0.042954 5C 1pz 0.008859 -0.008046 0.001819 0.004109 -0.010602 0.007512 5C 1px 0.004557 -0.004236 -0.001851 -0.010182 0.033318 -0.024529 5C 1py -0.010035 0.007767 -0.001686 -0.002539 0.006531 -0.004548 5C 2pz 0.478972 -0.544718 0.024257 0.070736 -0.181152 0.143511 5C 2px 0.332280 -0.361528 0.012946 -0.247959 0.580033 -0.437789 5C 2py -0.814196 0.922622 -0.041045 -0.039735 0.108461 -0.090530 5C 3pz -0.158555 -0.266957 -0.085665 -0.132804 0.077601 -0.007392 5C 3px -0.095067 -0.173558 -0.049219 0.403866 -0.278974 0.223548 5C 3py 0.242230 0.450115 0.144624 0.094587 -0.037630 -0.050550 5C 1dz2 -0.093438 0.090306 -0.006076 0.003802 -0.011969 0.008585 5C 1dxz -0.074781 0.073401 -0.007115 -0.005467 0.016126 -0.012094 5C 1dyz -0.090996 0.088353 -0.004909 -0.004612 0.014403 -0.010630 5C 1dx2y2 0.101836 -0.098924 0.008797 -0.006446 0.020776 -0.014609 5C 1dxy 0.017251 -0.017198 0.003218 0.009922 -0.031127 0.023558 5C 2dz2 -0.125239 0.173255 -0.005048 0.042528 -0.082839 0.055688 5C 2dxz -0.249882 0.313016 -0.004736 -0.052122 0.114185 -0.084845 5C 2dyz 0.075495 -0.064859 -0.007901 -0.050684 0.107536 -0.086388 5C 2dx2y2 0.406579 -0.502480 0.003671 -0.076122 0.145579 -0.107156 5C 2dxy 0.201310 -0.244979 0.004724 0.107355 -0.213808 0.167996 5C 1f0 -0.053465 0.060525 -0.000344 -0.006854 0.013345 -0.013297 5C 1f+1 -0.073402 0.079243 -0.000614 0.008645 -0.015582 0.013740 5C 1f-1 0.004210 -0.004146 -0.000370 -0.003042 0.011651 -0.007103 5C 1f+2 -0.004686 0.007074 -0.000396 0.003259 0.000797 0.000945 5C 1f-2 0.064739 -0.068969 0.000878 0.008737 -0.028077 0.020464 5C 1f+3 -0.078356 0.083368 -0.001174 0.007462 -0.007400 0.002330 5C 1f-3 0.094014 -0.101905 0.000141 -0.001233 0.008462 -0.006255 6C 1s 0.695672 -0.712185 0.003762 -0.000683 0.000620 -0.000236 6C 2s -0.936592 0.960321 -0.008337 0.001428 -0.001334 0.000505 6C 3s 0.994088 -1.008272 0.000684 -0.013609 0.003040 -0.007959 6C 4s -0.045634 -0.062088 0.041708 0.057185 -0.005759 0.039448 6C 5s 0.837012 -1.350960 -0.181998 0.028419 0.016712 0.042451 6C 1pz -0.008890 0.008076 -0.001931 0.004154 0.010488 -0.007459 6C 1px -0.004481 0.004141 0.002042 -0.010340 -0.033188 0.024336 6C 1py 0.010010 -0.007816 0.001803 -0.002597 -0.006516 0.004580 6C 2pz -0.478499 0.545300 -0.024169 0.069656 0.178612 -0.141609 6C 2px -0.331361 0.362503 -0.011650 -0.249762 -0.578090 0.432828 6C 2py 0.812869 -0.923037 0.040601 -0.038803 -0.107715 0.091045 6C 3pz 0.157961 0.266557 0.088447 -0.140705 -0.077536 0.006330 6C 3px 0.094289 0.173995 0.044301 0.399155 0.276807 -0.221593 6C 3py -0.241447 -0.450481 -0.147527 0.107685 0.038881 0.050765 6C 1dz2 -0.093569 0.090663 -0.006063 -0.003916 -0.012015 0.008418 6C 1dxz -0.074093 0.072939 -0.007154 0.005394 0.015976 -0.012070 6C 1dyz -0.090891 0.088497 -0.004943 0.004636 0.014249 -0.010551 6C 1dx2y2 0.101633 -0.099021 0.008761 0.006613 0.020876 -0.014463 6C 1dxy 0.017737 -0.017674 0.003330 -0.009936 -0.030945 0.023339 6C 2dz2 -0.125437 0.174034 -0.004609 -0.043235 -0.082343 0.054424 6C 2dxz -0.248721 0.312071 -0.004796 0.051849 0.113329 -0.084261 6C 2dyz 0.074938 -0.064664 -0.008169 0.050003 0.106639 -0.085485 6C 2dx2y2 0.405458 -0.502536 0.002771 0.077955 0.146440 -0.105948 6C 2dxy 0.202502 -0.246795 0.005426 -0.107463 -0.212206 0.166308 6C 1f0 0.053666 -0.060836 0.000354 -0.006744 -0.013140 0.013161 6C 1f+1 0.073017 -0.079083 0.000494 0.008877 0.015694 -0.013621 6C 1f-1 -0.004288 0.004263 0.000395 -0.003015 -0.011487 0.006945 6C 1f+2 0.004614 -0.007071 0.000402 0.003162 -0.000958 -0.000798 6C 1f-2 -0.064489 0.068819 -0.000858 0.008707 0.027926 -0.020281 6C 1f+3 0.078705 -0.084026 0.001068 0.007621 0.007452 -0.002209 6C 1f-3 -0.093595 0.101682 -0.000029 -0.001378 -0.008434 0.006111 7C 1s 0.714108 0.697498 0.003922 0.001170 0.000554 0.000556 7C 2s -0.961423 -0.940518 -0.008680 -0.002461 -0.001195 -0.001208 7C 3s 1.022203 0.988155 0.003594 0.018773 0.004438 0.004627 7C 4s -0.055946 0.057546 0.029263 -0.072405 -0.016305 -0.017701 7C 5s 0.844917 1.336756 -0.212339 -0.040756 -0.003120 -0.046921 7C 1pz -0.010483 -0.007711 -0.000652 0.002367 -0.008009 -0.010752 7C 1px -0.001859 -0.001030 -0.003708 -0.011524 0.024443 0.032778 7C 1py -0.009685 -0.008619 -0.001398 -0.002840 0.004838 0.006139 7C 2pz -0.848069 -0.917500 -0.034772 0.091180 -0.141443 -0.192226 7C 2px 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-0.016152 32O 3s -0.029194 0.000284 1.146099 1.061191 0.072720 0.020033 32O 4s 0.110671 -0.001032 -1.409559 -1.330544 -0.102415 -0.031866 32O 5s -0.240589 0.007688 0.941993 0.958286 0.049382 -0.001901 32O 1pz -0.000531 0.000106 0.002855 0.003435 0.000615 0.002695 32O 1px 0.002144 0.000058 -0.006281 -0.008563 -0.001847 0.000294 32O 1py 0.002322 -0.000056 0.014718 0.013142 0.002787 0.000604 32O 2pz 0.000718 0.004101 -0.021656 -0.023048 -0.003861 -0.012619 32O 2px -0.001433 0.000596 0.050923 0.057892 0.011126 0.001781 32O 2py -0.004055 0.000758 -0.101072 -0.093916 -0.017058 -0.006834 32O 3pz 0.030810 0.000973 -0.049897 -0.053856 -0.000819 0.006301 32O 3px -0.070786 0.000956 0.150783 0.147751 0.002161 0.010374 32O 3py 0.007629 0.003103 0.044142 0.024844 -0.007718 -0.009516 32O 1dz2 -0.001250 0.000798 0.006006 0.005834 0.000850 0.000462 32O 1dxz -0.001977 -0.000240 0.006459 0.006382 0.000568 0.000563 32O 1dyz -0.000700 0.001135 0.001967 0.001799 0.000037 -0.001190 32O 1dx2y2 0.003097 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-0.121932 0.272961 -0.527889 -0.708201 33O 3s 0.244349 0.227194 0.119564 -0.276741 0.562371 0.755017 33O 4s -0.785818 -0.708977 -0.144572 0.390393 -0.835972 -1.120851 33O 5s -0.093033 -0.710941 0.092740 0.025880 0.311938 0.406378 33O 1pz 0.044739 0.042547 0.005674 -0.010440 0.013344 0.018291 33O 1px -0.048461 -0.051229 -0.008989 0.012640 -0.019536 -0.025769 33O 1py 0.008471 0.005846 0.000181 -0.002098 0.001016 0.000325 33O 2pz -0.361238 -0.374039 -0.023558 0.086043 -0.109321 -0.146836 33O 2px 0.399989 0.422572 0.037026 -0.100656 0.155884 0.209910 33O 2py -0.060964 -0.059114 -0.001131 0.015043 -0.004090 -0.005430 33O 3pz -0.178166 -0.201220 0.038838 -0.122628 -0.031160 -0.045378 33O 3px 0.058924 0.197823 -0.082481 -0.039250 0.035124 0.044543 33O 3py -0.077405 -0.037010 -0.005358 -0.098647 -0.008777 -0.009187 33O 1dz2 0.001053 0.002964 -0.000128 -0.000081 -0.000462 -0.002822 33O 1dxz -0.014947 -0.013812 0.000450 -0.000033 -0.003958 -0.008816 33O 1dyz -0.002767 -0.002204 -0.001052 0.001315 -0.005110 -0.006191 33O 1dx2y2 0.006372 0.003897 -0.001076 0.000848 0.004547 0.001989 33O 1dxy -0.004716 -0.006112 -0.000718 0.001046 -0.004014 -0.003342 33O 2dz2 -0.030042 -0.037751 -0.000185 0.002120 0.002823 0.005192 33O 2dxz 0.230304 0.230470 0.003448 -0.021542 0.047039 0.071941 33O 2dyz -0.010661 -0.015677 0.001954 -0.001691 0.011939 0.016435 33O 2dx2y2 -0.125860 -0.120000 -0.000393 0.011425 -0.035474 -0.038895 33O 2dxy 0.040767 0.045289 0.002190 -0.004787 0.014068 0.012332 33O 1f0 0.031324 0.030290 0.000995 -0.002206 0.004601 0.005026 33O 1f+1 0.048339 0.048249 0.001621 -0.003679 0.005019 0.006885 33O 1f-1 0.001489 0.001686 -0.001332 -0.002188 0.001611 0.001944 33O 1f+2 -0.070446 -0.069129 -0.002723 0.004707 -0.007336 -0.010655 33O 1f-2 0.014200 0.015039 0.001057 -0.000644 0.000665 0.000255 33O 1f+3 -0.030745 -0.029376 -0.001778 0.000995 -0.003111 -0.004066 33O 1f-3 0.014348 0.014566 -0.000533 -0.002522 0.003029 0.004159 34O 1s -0.011691 0.010779 0.103322 0.224834 0.573101 -0.415890 34O 2s -0.001735 0.001837 -0.126806 -0.276123 -0.708700 0.514340 34O 3s 0.239587 -0.232668 0.124551 0.279520 0.754977 -0.548199 34O 4s -0.771617 0.727180 -0.151657 -0.393115 -1.121177 0.815317 34O 5s -0.088555 0.716534 0.081514 -0.012454 0.405444 -0.299591 34O 1pz -0.000384 0.002556 -0.001461 -0.000043 -0.003114 0.001979 34O 1px 0.062621 -0.066796 0.010707 0.016430 0.031303 -0.022589 34O 1py -0.016535 0.013344 -0.001254 -0.003696 -0.003813 0.002127 34O 2pz 0.008757 -0.012299 0.006215 0.001663 0.024502 -0.019792 34O 2px -0.514955 0.564367 -0.046605 -0.130212 -0.253182 0.183597 34O 2py 0.127066 -0.130986 0.006076 0.029699 0.029069 -0.020589 34O 3pz -0.062570 0.003762 -0.016882 0.088184 0.005442 0.004670 34O 3px -0.152006 0.278287 0.076239 0.033382 -0.075342 0.036220 34O 3py 0.120497 -0.087605 -0.001773 -0.130546 0.020981 -0.006728 34O 1dz2 -0.005961 0.005289 0.000479 0.000786 0.000335 0.003686 34O 1dxz -0.000399 -0.001688 0.000433 0.000510 -0.001492 0.000189 34O 1dyz 0.005087 -0.005810 0.001361 0.001566 0.007028 -0.006272 34O 1dx2y2 0.013863 -0.012174 -0.000518 0.000139 0.009239 -0.004929 34O 1dxy -0.005462 0.007590 0.000180 -0.000263 -0.000856 -0.000531 34O 2dz2 0.123365 -0.128954 0.002082 0.010500 0.028446 -0.028581 34O 2dxz 0.014189 -0.007924 -0.000053 0.001397 0.013844 -0.005411 34O 2dyz -0.020802 0.020965 -0.003218 -0.004509 -0.022096 0.017835 34O 2dx2y2 -0.210962 0.215902 -0.003982 -0.021227 -0.072807 0.049797 34O 2dxy 0.090874 -0.103937 0.001307 0.008025 0.015746 -0.007534 34O 1f0 -0.006701 0.006799 -0.000567 -0.000226 -0.000464 0.000092 34O 1f+1 0.054376 -0.055817 0.002743 0.003144 0.007648 -0.005184 34O 1f-1 -0.010757 0.011536 -0.000622 -0.000623 -0.001219 0.000027 34O 1f+2 0.003911 -0.002928 0.000872 -0.000883 0.000772 -0.000022 34O 1f-2 -0.009420 0.009788 0.001235 -0.002954 -0.004536 0.003009 34O 1f+3 0.064202 -0.065502 0.002310 0.004674 0.010281 -0.007734 34O 1f-3 -0.042814 0.045176 -0.001486 -0.003357 -0.005924 0.004376 35O 1s -0.011887 -0.010509 0.165747 0.258739 -0.400664 -0.546103 35O 2s -0.001787 -0.001802 -0.203378 -0.317700 0.495476 0.675400 35O 3s 0.244234 0.227139 0.198646 0.316639 -0.528667 -0.721197 35O 4s -0.785067 -0.706570 -0.246253 -0.427962 0.787950 1.074768 35O 5s -0.079439 -0.711761 0.151031 0.096113 -0.243279 -0.337657 35O 1pz 0.011127 0.007312 0.000091 0.002185 -0.000057 -0.000706 35O 1px 0.058138 0.059849 0.012889 0.016001 -0.019962 -0.027519 35O 1py 0.029949 0.028469 0.005298 0.008441 -0.008770 -0.011328 35O 2pz -0.081204 -0.078943 -0.000328 -0.015746 0.002587 0.003825 35O 2px -0.478598 -0.503483 -0.059936 -0.113337 0.169926 0.230249 35O 2py -0.238570 -0.247288 -0.024636 -0.057621 0.069224 0.095600 35O 3pz -0.113728 -0.053727 -0.011242 0.135903 -0.007691 -0.001614 35O 3px -0.099159 -0.245085 0.093268 0.053488 0.062066 0.106574 35O 3py -0.108585 -0.124034 0.037136 0.116466 0.021808 0.030666 35O 1dz2 -0.010631 -0.009387 -0.000925 -0.001004 0.003310 0.009179 35O 1dxz 0.004655 0.007109 0.000695 0.000808 -0.001203 -0.001438 35O 1dyz -0.002842 -0.002017 -0.001469 -0.001049 0.006202 0.005348 35O 1dx2y2 0.007248 0.005036 -0.000557 -0.000512 -0.003273 -0.003717 35O 1dxy 0.009166 0.008960 -0.000113 -0.000199 -0.003535 -0.001907 35O 2dz2 0.137844 0.135263 0.006572 0.012991 -0.032391 -0.053227 35O 2dxz -0.053594 -0.062890 -0.001587 -0.003994 0.004101 0.007629 35O 2dyz -0.007419 -0.013113 0.003715 0.001806 -0.016074 -0.014848 35O 2dx2y2 -0.139788 -0.135186 -0.003934 -0.010921 0.033146 0.046693 35O 2dxy -0.170935 -0.174301 -0.004603 -0.012524 0.035659 0.040448 35O 1f0 0.015649 0.016248 0.000281 0.001332 -0.001611 -0.001585 35O 1f+1 0.053297 0.052038 0.002127 0.004007 -0.006894 -0.009023 35O 1f-1 0.027290 0.027493 0.000953 0.002461 -0.002958 -0.003552 35O 1f+2 -0.017282 -0.017943 0.000362 -0.003002 0.002716 0.004685 35O 1f-2 -0.010848 -0.011495 -0.000868 0.000334 -0.000993 -0.000755 35O 1f+3 0.018796 0.017855 0.001601 0.000729 -0.001360 -0.002598 35O 1f-3 0.070917 0.069739 0.003723 0.004068 -0.006520 -0.009211 738 739 740 741 742 743 43.92994 44.06007 44.08503 44.18975 44.19157 44.23811 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000429 0.000629 0.000013 -0.000014 -0.000014 -0.000015 0Cu 2s 0.001533 0.001108 0.000039 -0.000037 -0.000038 -0.000039 0Cu 3s 0.008563 0.010580 0.000245 -0.000257 -0.000266 -0.000275 0Cu 4s -0.017172 -0.026398 -0.000608 0.000724 0.000574 0.000676 0Cu 5s 0.117250 0.412628 -0.002228 -0.006464 0.001827 -0.011533 0Cu 6s 0.015176 -0.013801 -0.011542 0.040904 -0.023413 0.008519 0Cu 1pz -0.000028 -0.000127 0.000514 -0.000050 -0.000664 -0.000272 0Cu 1px 0.000189 0.000363 0.000141 -0.000263 -0.000052 -0.000113 0Cu 1py 0.000146 0.000064 -0.000014 0.000753 -0.000192 -0.000010 0Cu 2pz 0.000076 0.000566 -0.002326 -0.000096 0.001864 0.001280 0Cu 2px -0.000686 -0.001578 -0.000636 0.000874 -0.000072 0.000535 0Cu 2py -0.000638 -0.000271 0.000066 -0.002269 0.000498 0.000052 0Cu 3pz 0.001247 -0.001543 0.006141 0.002189 0.001554 -0.003612 0Cu 3px -0.002607 0.004008 0.001684 -0.000471 0.001880 -0.001547 0Cu 3py 0.000972 0.000716 -0.000151 -0.000393 0.000767 -0.000223 0Cu 1dz2 0.001377 -0.000453 0.002860 -0.000143 0.000142 -0.000737 0Cu 1dxz 0.002045 -0.000694 -0.001034 -0.000061 0.000252 0.000547 0Cu 1dyz 0.000298 -0.000100 0.005915 0.000277 0.000390 -0.001359 0Cu 1dx2y2 -0.002999 0.000976 0.000538 0.000316 -0.000105 0.000035 0Cu 1dxy -0.000969 0.000340 0.002284 -0.000239 0.000398 -0.000507 0Cu 2dz2 -0.006438 0.002654 -0.013824 0.000622 -0.000040 0.005744 0Cu 2dxz -0.009327 0.003844 0.004263 -0.000055 -0.001867 -0.002377 0Cu 2dyz -0.001424 0.000602 -0.030086 -0.001452 -0.001936 0.012738 0Cu 2dx2y2 0.013721 -0.005506 -0.003096 -0.001619 0.000085 0.000948 0Cu 2dxy 0.004722 -0.002125 -0.011680 0.001904 -0.002069 0.004933 0Cu 3dz2 0.008425 0.010428 0.031438 -0.003034 -0.005059 0.006682 0Cu 3dxz 0.012720 0.014094 -0.010652 0.002156 0.011527 0.002640 0Cu 3dyz 0.001140 0.002940 0.066855 0.006121 0.003536 0.021720 0Cu 3dx2y2 -0.019002 -0.021004 0.007017 0.007347 0.001340 0.004453 0Cu 3dxy -0.005270 -0.008408 0.025883 -0.012191 0.007569 0.008791 0Cu 4pz -0.012698 0.012693 -0.044014 0.053862 0.251244 0.014944 0Cu 4px 0.025423 -0.041349 -0.011721 0.072448 0.060456 0.008302 0Cu 4py -0.008148 -0.010396 0.000819 -0.261142 0.079666 0.001798 0Cu 4dz2 -0.173705 0.119728 -0.167914 -0.024081 -0.053298 0.066869 0Cu 4dxz -0.249973 0.172561 0.033433 0.008650 0.052128 -0.023800 0Cu 4dyz -0.037617 0.024984 -0.461378 -0.001510 -0.071998 0.169129 0Cu 4dx2y2 0.359701 -0.247371 -0.064014 0.029165 0.004320 0.025707 0Cu 4dxy 0.106870 -0.068947 -0.181077 -0.048193 0.000572 0.067153 0Cu 1f0 0.001074 -0.000531 0.000386 -0.000635 0.000250 -0.000394 0Cu 1f+1 -0.000800 0.000359 -0.000260 0.000165 0.000863 0.000398 0Cu 1f-1 -0.000104 0.000007 0.000217 -0.000754 0.001251 -0.000424 0Cu 1f+2 -0.001374 0.000623 0.000353 -0.000432 -0.001380 -0.000335 0Cu 1f-2 -0.000483 0.000177 -0.000811 -0.001274 -0.000045 0.001032 0Cu 1f+3 -0.001603 0.000753 -0.000006 0.001061 0.000479 -0.000111 0Cu 1f-3 -0.000913 0.000391 0.000478 -0.000859 0.000374 -0.000614 1Cu 1s -0.000424 0.000634 -0.000037 0.000015 0.000017 -0.000016 1Cu 2s -0.001522 0.001124 -0.000102 0.000041 0.000044 -0.000047 1Cu 3s -0.008474 0.010679 -0.000677 0.000281 0.000316 -0.000298 1Cu 4s 0.016954 -0.026613 0.001667 -0.000784 -0.000690 0.000773 1Cu 5s -0.114154 0.413337 -0.005696 0.007064 -0.000261 -0.011726 1Cu 6s -0.016154 -0.014045 0.013828 -0.040629 0.023574 0.009422 1Cu 1pz -0.000026 0.000138 0.000511 -0.000049 -0.000673 0.000267 1Cu 1px 0.000185 -0.000365 0.000135 -0.000259 -0.000053 0.000100 1Cu 1py 0.000143 -0.000070 -0.000003 0.000747 -0.000203 0.000009 1Cu 2pz 0.000061 -0.000614 -0.002312 -0.000101 0.001907 -0.001265 1Cu 2px -0.000666 0.001590 -0.000604 0.000860 -0.000069 -0.000470 1Cu 2py -0.000619 0.000296 0.000011 -0.002244 0.000551 -0.000053 1Cu 3pz 0.001337 0.001656 0.006119 0.002162 0.001455 0.003606 1Cu 3px -0.002665 -0.004044 0.001553 -0.000457 0.001869 0.001348 1Cu 3py 0.000901 -0.000780 0.000012 -0.000453 0.000607 0.000255 1Cu 1dz2 -0.001368 -0.000462 -0.002868 0.000137 -0.000146 -0.000742 1Cu 1dxz -0.002058 -0.000682 0.001029 0.000058 -0.000248 0.000530 1Cu 1dyz -0.000297 -0.000143 -0.005923 -0.000278 -0.000385 -0.001352 1Cu 1dx2y2 0.002993 0.000953 -0.000570 -0.000310 0.000103 0.000038 1Cu 1dxy 0.000973 0.000322 -0.002275 0.000244 -0.000372 -0.000489 1Cu 2dz2 0.006413 0.002726 0.013869 -0.000596 0.000049 0.005781 1Cu 2dxz 0.009371 0.003777 -0.004244 0.000061 0.001848 -0.002291 1Cu 2dyz 0.001429 0.000866 0.030113 0.001489 0.001895 0.012688 1Cu 2dx2y2 -0.013702 -0.005388 0.003234 0.001605 -0.000079 0.000926 1Cu 2dxy -0.004731 -0.002008 0.011658 -0.001914 0.001950 0.004859 1Cu 3dz2 -0.008354 0.010271 -0.031714 0.002980 0.005107 0.006812 1Cu 3dxz -0.012650 0.014303 0.010267 -0.001987 -0.011545 0.002487 1Cu 3dyz -0.001165 0.002392 -0.066792 -0.005932 -0.003635 0.021856 1Cu 3dx2y2 0.018840 -0.021264 -0.006791 -0.007289 -0.001524 0.004647 1Cu 3dxy 0.005156 -0.008668 -0.025518 0.012282 -0.007459 0.008981 1Cu 4pz -0.012629 -0.013920 -0.043898 0.054412 0.251340 -0.013790 1Cu 4px 0.026277 0.041006 -0.011262 0.072653 0.060439 -0.008030 1Cu 4py -0.008200 0.010721 0.000121 -0.259900 0.081569 -0.000743 1Cu 4dz2 0.174299 0.121395 0.166666 0.023622 0.054008 0.065782 1Cu 4dxz 0.251430 0.172768 -0.035037 -0.007435 -0.052079 -0.024328 1Cu 4dyz 0.038423 0.030683 0.458891 0.001245 0.071360 0.166948 1Cu 4dx2y2 -0.361070 -0.246389 0.067602 -0.029604 -0.005656 0.026421 1Cu 4dxy -0.107730 -0.067181 0.180926 0.047423 -0.001528 0.066269 1Cu 1f0 0.001077 0.000531 0.000382 -0.000639 0.000262 0.000395 1Cu 1f+1 -0.000798 -0.000357 -0.000265 0.000162 0.000865 -0.000396 1Cu 1f-1 -0.000109 -0.000007 0.000209 -0.000737 0.001252 0.000428 1Cu 1f+2 -0.001375 -0.000615 0.000353 -0.000448 -0.001374 0.000325 1Cu 1f-2 -0.000484 -0.000186 -0.000808 -0.001279 -0.000036 -0.001025 1Cu 1f+3 -0.001606 -0.000745 0.000002 0.001069 0.000474 0.000097 1Cu 1f-3 -0.000918 -0.000386 0.000484 -0.000864 0.000367 0.000612 2C 1s -0.000140 -0.006613 -0.000479 -0.002291 0.008991 -0.007460 2C 2s 0.000278 0.013115 0.000949 0.004610 -0.017967 0.014933 2C 3s 0.000885 -0.022564 -0.000322 -0.011227 0.040649 -0.039622 2C 4s -0.008747 -0.196787 -0.017660 -0.054461 0.187536 -0.082764 2C 5s 0.099680 0.844164 0.055030 0.251060 -0.882535 0.849172 2C 1pz -0.001852 -0.015561 -0.000837 -0.004854 0.018762 -0.015591 2C 1px 0.003063 -0.004372 0.000286 -0.001223 0.005704 -0.004683 2C 1py 0.000312 -0.006527 -0.000269 -0.002774 0.007070 -0.005623 2C 2pz 0.001377 -0.087920 -0.020062 -0.055746 0.116223 -0.064002 2C 2px 0.011858 -0.000911 0.031951 -0.013725 0.003316 0.003635 2C 2py 0.003796 -0.093326 -0.001044 -0.009668 0.130552 -0.075365 2C 3pz 0.015832 0.195760 -0.005754 0.087007 -0.192800 0.185363 2C 3px 0.012993 0.045433 0.048294 0.040442 -0.053613 0.045527 2C 3py 0.013774 0.096017 0.013333 -0.035346 -0.096290 0.081781 2C 1dz2 -0.000618 -0.003887 0.001139 -0.004091 0.003323 -0.003015 2C 1dxz 0.001098 -0.000126 -0.001687 -0.000355 -0.000472 0.000859 2C 1dyz -0.000266 -0.006944 -0.000981 -0.001562 0.008474 -0.005505 2C 1dx2y2 -0.000530 -0.001342 -0.000905 -0.004354 0.002088 -0.003930 2C 1dxy 0.001544 -0.003128 -0.000470 -0.002641 0.004007 -0.003885 2C 2dz2 0.000286 -0.035714 -0.014743 -0.010770 0.050000 -0.032627 2C 2dxz 0.001536 -0.039352 0.015152 -0.009943 0.052264 -0.037098 2C 2dyz 0.002287 -0.013841 -0.000259 -0.014065 0.025497 -0.016395 2C 2dx2y2 0.002386 0.047001 0.008950 0.019024 -0.064833 0.049764 2C 2dxy -0.001870 0.014825 0.006523 0.002752 -0.020543 0.014426 2C 1f0 0.002385 -0.005555 0.000956 -0.003103 0.006334 -0.004251 2C 1f+1 -0.002351 -0.009221 -0.001728 -0.005378 0.010896 -0.007433 2C 1f-1 0.000308 -0.001694 -0.000306 0.000570 0.001139 -0.002024 2C 1f+2 -0.001070 0.003997 -0.000113 0.001530 -0.005369 0.003437 2C 1f-2 -0.003123 -0.000680 -0.001284 0.000853 -0.000010 -0.000601 2C 1f+3 -0.001080 0.000292 -0.000309 -0.000055 -0.000468 0.000194 2C 1f-3 -0.000164 -0.004587 -0.000248 -0.002018 0.006046 -0.003604 3C 1s -0.000045 -0.006600 -0.000272 0.008981 0.002324 0.007529 3C 2s 0.000085 0.013087 0.000544 -0.017946 -0.004677 -0.015070 3C 3s -0.001776 -0.022365 -0.000908 0.039980 0.012376 0.039542 3C 4s 0.008793 -0.196685 -0.007213 0.190425 0.049631 0.087165 3C 5s -0.089877 0.854433 0.030393 -0.874044 -0.256925 -0.861196 3C 1pz -0.000610 -0.005703 -0.000152 0.006189 0.002622 0.004978 3C 1px 0.003432 -0.003804 -0.000758 0.004039 0.001407 0.003549 3C 1py 0.000177 0.016003 0.000193 -0.019339 -0.005207 -0.016226 3C 2pz -0.006946 -0.082523 0.010434 0.117156 0.004600 0.069241 3C 2px 0.008965 -0.056236 -0.033140 0.076500 0.014369 0.047931 3C 2py 0.006655 0.079671 0.000536 -0.107829 -0.052216 -0.059115 3C 3pz -0.012712 0.086448 0.011278 -0.086150 0.036013 -0.075759 3C 3px 0.002595 0.060596 -0.045170 -0.048973 -0.003850 -0.053252 3C 3py 0.015792 -0.199367 -0.017311 0.194902 0.095079 0.190622 3C 1dz2 -0.000772 0.003411 0.000581 -0.003803 -0.005189 -0.004811 3C 1dxz 0.001206 0.000169 0.000128 -0.000444 -0.002917 -0.001924 3C 1dyz 0.000669 0.007050 0.000962 -0.009049 -0.002026 -0.006580 3C 1dx2y2 0.001047 0.001965 0.000593 -0.000978 -0.001460 -0.000158 3C 1dxy -0.000754 0.002894 -0.001949 -0.002669 -0.001292 -0.001673 3C 2dz2 0.001432 -0.017522 0.000842 0.023734 0.009614 0.021228 3C 2dxz -0.003470 -0.030608 -0.003671 0.044005 0.011015 0.032012 3C 2dyz 0.001397 0.001937 -0.005686 -0.007731 -0.009241 -0.004306 3C 2dx2y2 0.000210 0.059615 -0.006276 -0.082671 -0.018365 -0.059263 3C 2dxy -0.001286 0.023766 0.020462 -0.036160 -0.009967 -0.025191 3C 1f0 0.000066 -0.001831 0.000102 0.003074 0.001705 0.000978 3C 1f+1 0.000431 -0.003223 -0.000382 0.004231 0.001162 0.002468 3C 1f-1 -0.000878 -0.001900 0.000359 0.001560 0.001416 0.001390 3C 1f+2 -0.002897 0.001287 0.001046 -0.000939 0.001142 -0.001451 3C 1f-2 0.001356 0.003940 -0.000242 -0.004797 -0.001704 -0.003515 3C 1f+3 -0.002437 -0.005910 0.001080 0.006944 0.002368 0.004820 3C 1f-3 -0.002553 0.009242 0.001744 -0.011143 -0.005266 -0.007632 4C 1s -0.000753 -0.024622 -0.001887 -0.010012 0.031714 -0.022372 4C 2s 0.001556 0.052907 0.004041 0.021648 -0.068593 0.048659 4C 3s -0.006895 -0.037990 -0.012203 -0.022548 0.059882 -0.062110 4C 4s 0.014328 -0.357830 0.027506 -0.104908 0.415486 -0.264742 4C 5s -0.020429 -0.529322 0.018363 0.032964 -0.060761 0.359885 4C 1pz -0.008806 -0.004206 -0.010646 -0.003705 0.012969 -0.011880 4C 1px 0.025083 -0.000678 0.029451 0.001036 0.004333 -0.002311 4C 1py 0.005350 -0.004573 0.005266 -0.006793 0.009810 -0.009081 4C 2pz -0.155458 -0.339069 -0.195883 -0.118891 0.377356 -0.248012 4C 2px 0.495305 -0.071062 0.567543 -0.023324 0.125599 -0.077187 4C 2py 0.097289 -0.222310 0.104151 -0.063645 0.270733 -0.172861 4C 3pz 0.060847 0.463876 0.088822 0.178517 -0.857849 0.934938 4C 3px 0.022013 0.092311 -0.097119 -0.008212 -0.140474 0.171024 4C 3py 0.042685 0.321741 0.011674 0.274464 -0.544347 0.654171 4C 1dz2 -0.015021 0.007412 -0.016611 0.010752 -0.007270 0.007070 4C 1dxz 0.025509 0.021355 0.029120 0.012806 -0.024117 0.019818 4C 1dyz -0.000326 -0.014322 -0.001018 -0.010711 0.018441 -0.015140 4C 1dx2y2 0.000711 -0.035240 -0.000335 -0.008005 0.048317 -0.034873 4C 1dxy 0.018770 -0.021747 0.019691 -0.007507 0.029771 -0.021929 4C 2dz2 -0.107158 0.120918 -0.120070 0.010566 -0.182270 0.099269 4C 2dxz 0.182362 0.131804 0.225545 0.036126 -0.160369 0.081113 4C 2dyz -0.004270 0.058889 0.001054 0.051425 -0.086719 0.069766 4C 2dx2y2 0.012637 -0.194161 0.004330 -0.101615 0.230417 -0.121227 4C 2dxy 0.140596 -0.068775 0.167096 -0.026027 0.090644 -0.037500 4C 1f0 -0.002247 0.005729 -0.000632 -0.001211 -0.007113 -0.000140 4C 1f+1 0.004875 0.014971 0.004281 0.006747 -0.016466 0.003749 4C 1f-1 -0.011870 -0.005727 -0.013393 -0.004103 0.007446 -0.007513 4C 1f+2 -0.014543 -0.010168 -0.016913 -0.007852 0.008857 -0.000164 4C 1f-2 0.018902 -0.002991 0.018588 -0.006074 0.004149 -0.003389 4C 1f+3 -0.011707 -0.002972 -0.014886 0.003292 0.004864 -0.001037 4C 1f-3 -0.020152 0.014606 -0.021629 0.002309 -0.019826 0.005974 5C 1s 0.000276 -0.024485 -0.001061 0.031800 0.009743 0.022690 5C 2s -0.000549 0.052609 0.002267 -0.068774 -0.021087 -0.049340 5C 3s 0.004160 -0.038621 -0.007516 0.063780 0.017365 0.065436 5C 4s -0.010804 -0.350262 0.018577 0.393545 0.126467 0.254357 5C 5s 0.025921 -0.524213 0.008833 -0.071188 -0.020978 -0.356646 5C 1pz -0.007260 -0.003980 0.008949 0.008577 0.006831 0.008198 5C 1px 0.025593 -0.002285 -0.030551 0.005469 0.000733 0.004881 5C 1py 0.005377 0.004034 -0.005368 -0.013571 -0.003141 -0.011974 5C 2pz -0.162902 -0.194699 0.178786 0.235881 0.071157 0.155222 5C 2px 0.488456 -0.131138 -0.565364 0.130901 -0.001082 0.081367 5C 2py 0.099191 0.334645 -0.106430 -0.389902 -0.128185 -0.259704 5C 3pz -0.031827 0.292569 -0.008723 -0.475126 -0.256490 -0.585066 5C 3px -0.010132 0.187100 0.119517 -0.340420 -0.116336 -0.375255 5C 3py 0.048425 -0.470912 -0.003383 0.834784 0.164150 0.934082 5C 1dz2 -0.008323 0.024678 0.009823 -0.034990 -0.001073 -0.024627 5C 1dxz 0.012617 0.020506 -0.013661 -0.028786 -0.005361 -0.020985 5C 1dyz 0.011616 0.023144 -0.012042 -0.029882 -0.015067 -0.024229 5C 1dx2y2 0.015935 -0.028264 -0.018532 0.033822 0.015942 0.026939 5C 1dxy -0.024505 -0.006039 0.027144 0.007377 0.004922 0.005811 5C 2dz2 -0.066304 0.081656 0.081995 -0.079402 -0.062572 -0.037065 5C 2dxz 0.094912 0.133444 -0.107271 -0.162541 -0.078816 -0.091130 5C 2dyz 0.085870 -0.008120 -0.105313 0.018798 0.021365 0.034949 5C 2dx2y2 0.109310 -0.208389 -0.138990 0.273151 0.046183 0.144051 5C 2dxy -0.176487 -0.093726 0.207160 0.135038 0.051440 0.082237 5C 1f0 0.014319 0.011392 -0.015863 -0.016062 -0.004386 -0.008240 5C 1f+1 -0.014857 0.011912 0.016765 -0.014517 -0.000558 -0.003788 5C 1f-1 0.010012 -0.000689 -0.010515 -0.001505 0.006047 0.000123 5C 1f+2 -0.000545 0.003940 0.002987 -0.004255 -0.006221 -0.004894 5C 1f-2 -0.025547 -0.007497 0.027036 0.007631 0.006715 -0.000095 5C 1f+3 -0.006302 0.008967 0.008438 -0.009498 -0.001791 0.001061 5C 1f-3 0.007055 -0.013695 -0.006588 0.014441 0.006886 0.003139 6C 1s -0.000418 -0.024405 0.001399 -0.031738 -0.009889 0.022758 6C 2s 0.000850 0.052440 -0.002995 0.068639 0.021403 -0.049489 6C 3s -0.004578 -0.038235 0.008519 -0.063606 -0.017779 0.065407 6C 4s 0.009853 -0.350537 -0.016496 -0.392973 -0.127942 0.256219 6C 5s -0.025976 -0.523783 -0.005492 0.067987 0.020144 -0.356431 6C 1pz -0.007233 0.004101 0.008885 0.008588 0.006935 -0.008238 6C 1px 0.025844 0.001794 -0.030609 0.005396 0.000582 -0.004822 6C 1py 0.005401 -0.004081 -0.005348 -0.013534 -0.003237 0.012018 6C 2pz -0.163105 0.197270 0.175825 0.235629 0.072204 -0.156672 6C 2px 0.494300 0.122481 -0.568592 0.130352 -0.000874 -0.079077 6C 2py 0.099813 -0.335901 -0.103655 -0.389346 -0.130019 0.261144 6C 3pz -0.032599 -0.291658 -0.000368 -0.472872 -0.259850 0.586017 6C 3px -0.013322 -0.183807 0.125447 -0.338199 -0.118209 0.376629 6C 3py 0.048941 0.468892 -0.017048 0.830300 0.169380 -0.936704 6C 1dz2 0.008502 0.024585 -0.010163 0.035016 0.001251 -0.024830 6C 1dxz -0.012690 0.020519 0.013438 0.028546 0.005431 -0.020951 6C 1dyz -0.011610 0.023283 0.011694 0.029814 0.015239 -0.024322 6C 1dx2y2 -0.016299 -0.027925 0.019020 -0.033743 -0.016072 0.026978 6C 1dxy 0.024725 -0.006544 -0.027108 -0.007504 -0.005075 0.005997 6C 2dz2 0.067019 0.080396 -0.082442 0.079527 0.062832 -0.036900 6C 2dxz -0.095402 0.134530 0.106188 0.161881 0.079518 -0.091624 6C 2dyz -0.086745 -0.006264 0.105915 -0.018279 -0.021235 0.034118 6C 2dx2y2 -0.112000 -0.205760 0.142241 -0.272294 -0.046722 0.143817 6C 2dxy 0.177868 -0.097602 -0.206167 -0.136109 -0.052690 0.084417 6C 1f0 0.014364 -0.011638 -0.015735 -0.016082 -0.004478 0.008423 6C 1f+1 -0.015177 -0.011643 0.017025 -0.014470 -0.000535 0.003694 6C 1f-1 0.010013 0.000513 -0.010418 -0.001509 0.006047 -0.000070 6C 1f+2 -0.000444 -0.003925 0.002926 -0.004283 -0.006275 0.004827 6C 1f-2 -0.025778 0.007892 0.027088 0.007633 0.006746 -0.000034 6C 1f+3 -0.006407 -0.008926 0.008562 -0.009614 -0.001873 -0.001015 6C 1f-3 0.007087 0.013533 -0.006591 0.014367 0.006875 -0.003144 7C 1s 0.000690 -0.024536 0.002131 0.009913 -0.031697 -0.022545 7C 2s -0.001422 0.052721 -0.004565 -0.021433 0.068551 0.049032 7C 3s 0.007100 -0.037678 0.012267 0.022161 -0.059809 -0.062400 7C 4s -0.016238 -0.357582 -0.022274 0.104428 -0.415125 -0.267145 7C 5s 0.019801 -0.529004 -0.009491 -0.032902 0.056791 0.360769 7C 1pz -0.008851 0.004122 -0.010723 -0.003725 0.012976 0.011978 7C 1px 0.025188 0.000836 0.029456 0.001249 0.004223 0.002263 7C 1py 0.005456 0.004533 0.005263 -0.006703 0.009717 0.009095 7C 2pz -0.156662 0.337185 -0.200552 -0.118334 0.377618 0.250586 7C 2px 0.498053 0.074316 0.566807 -0.021632 0.124594 0.076071 7C 2py 0.099138 0.222460 0.103060 -0.062618 0.270583 0.173957 7C 3pz 0.061431 -0.462155 0.090312 0.173687 -0.857073 -0.939799 7C 3px 0.020550 -0.089493 -0.097405 -0.011020 -0.135828 -0.169930 7C 3py 0.041304 -0.319172 0.012342 0.269922 -0.541209 -0.656748 7C 1dz2 0.015179 0.007539 0.016606 -0.010672 0.007272 0.007102 7C 1dxz -0.025604 0.021037 -0.029336 -0.012804 0.024036 0.020007 7C 1dyz 0.000210 -0.014199 0.001116 0.010611 -0.018316 -0.015180 7C 1dx2y2 -0.000776 -0.035027 0.000706 0.007821 -0.048117 -0.034986 7C 1dxy -0.018920 -0.022096 -0.019469 0.007446 -0.030065 -0.022288 7C 2dz2 0.108434 0.120433 0.119366 -0.009388 0.181050 0.099234 7C 2dxz -0.183098 0.131565 -0.227261 -0.037068 0.162579 0.083501 7C 2dyz 0.003981 0.059020 -0.002034 -0.051127 0.087009 0.070544 7C 2dx2y2 -0.012815 -0.193464 -0.001533 0.101041 -0.230096 -0.122351 7C 2dxy -0.141678 -0.069341 -0.166101 0.025087 -0.090147 -0.037546 7C 1f0 -0.002280 -0.005623 -0.000596 -0.001279 -0.006962 0.000271 7C 1f+1 0.004928 -0.015034 0.004576 0.006822 -0.016668 -0.004001 7C 1f-1 -0.011994 0.005636 -0.013437 -0.004100 0.007440 0.007558 7C 1f+2 -0.014654 0.010019 -0.017146 -0.007865 0.008824 0.000179 7C 1f-2 0.018875 0.003027 0.018432 -0.005966 0.004019 0.003302 7C 1f+3 -0.011634 0.002855 -0.014796 0.003287 0.004878 0.001048 7C 1f-3 -0.020400 -0.014688 -0.021596 0.002223 -0.019809 -0.006043 8C 1s 0.000005 -0.006581 0.000365 -0.008957 -0.002369 0.007553 8C 2s -0.000004 0.013050 -0.000728 0.017898 0.004765 -0.015119 8C 3s 0.001354 -0.022261 0.001156 -0.039807 -0.012622 0.039736 8C 4s -0.008373 -0.196409 0.010074 -0.190403 -0.050194 0.087160 8C 5s 0.090036 0.851007 -0.048947 0.870717 0.263137 -0.863686 8C 1pz -0.000595 0.005634 -0.000240 0.006107 0.002643 -0.004943 8C 1px 0.003429 0.003887 -0.000821 0.004182 0.001485 -0.003689 8C 1py 0.000107 -0.015944 0.000430 -0.019268 -0.005302 0.016271 8C 2pz -0.006535 0.083172 0.009239 0.117738 0.005240 -0.070275 8C 2px 0.009554 0.054637 -0.033902 0.074764 0.014090 -0.046488 8C 2py 0.006166 -0.079733 0.001572 -0.107806 -0.052676 0.059250 8C 3pz -0.012871 -0.085558 0.013401 -0.085050 0.035713 0.076065 8C 3px 0.003334 -0.062179 -0.043770 -0.050254 -0.004817 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-0.249330 0.990033 34O 1pz 0.003576 0.002005 -0.004588 0.003927 0.001898 -0.001920 34O 1px -0.022854 -0.030718 0.024151 -0.038631 -0.010657 0.023550 34O 1py 0.001564 0.005932 -0.000266 0.004311 0.001631 -0.004491 34O 2pz -0.024392 -0.007214 0.030878 -0.017883 -0.005844 0.009042 34O 2px 0.201878 0.200943 -0.221456 0.242882 0.063297 -0.132735 34O 2py -0.021018 -0.045944 0.015097 -0.039899 -0.011815 0.026478 34O 3pz 0.026370 0.098732 -0.000510 0.182653 0.080775 -0.131272 34O 3px 0.079070 0.079613 -0.156261 0.011743 -0.009633 0.041037 34O 3py -0.051296 -0.152627 0.047399 -0.273929 -0.069978 0.171965 34O 1dz2 0.002791 0.005841 -0.002839 0.006144 0.002486 -0.006310 34O 1dxz -0.000215 -0.000353 0.000343 -0.000164 -0.002594 0.000849 34O 1dyz -0.004067 -0.000315 0.004047 -0.002831 -0.000274 -0.000047 34O 1dx2y2 -0.006930 -0.008981 0.008427 -0.010921 -0.003170 0.009866 34O 1dxy 0.002838 0.005238 -0.002690 0.007201 0.000680 -0.006430 34O 2dz2 -0.031781 -0.042330 0.035214 -0.048594 -0.014091 0.035191 34O 2dxz -0.006129 0.001003 0.004958 0.000260 0.013786 -0.004707 34O 2dyz 0.012268 0.000226 -0.010743 0.007672 -0.001366 0.000343 34O 2dx2y2 0.059646 0.064085 -0.067840 0.074814 0.022949 -0.052352 34O 2dxy -0.019883 -0.036752 0.022836 -0.050506 -0.006937 0.036467 34O 1f0 -0.000103 0.000612 -0.001896 0.001886 -0.000985 -0.001509 34O 1f+1 -0.006055 -0.010956 0.007098 -0.014073 -0.004603 0.010063 34O 1f-1 0.000277 0.002262 -0.001446 0.003523 0.001761 -0.002487 34O 1f+2 -0.000846 -0.002703 -0.000925 -0.002802 0.000350 0.002102 34O 1f-2 0.003694 -0.002881 -0.004619 -0.004130 -0.001976 0.002751 34O 1f+3 -0.008548 -0.010270 0.010434 -0.012517 -0.003945 0.009326 34O 1f-3 0.004395 0.007340 -0.005478 0.011081 0.001712 -0.006752 35O 1s -0.425988 -0.486240 -0.447379 0.196685 -0.698086 -0.503931 35O 2s 0.527618 0.604167 0.556301 -0.245156 0.870176 0.628828 35O 3s -0.571324 -0.662839 -0.622070 0.274669 -0.976580 -0.705987 35O 4s 0.866391 0.966966 0.967557 -0.411620 1.469426 1.047224 35O 5s -0.253899 -0.443742 -0.333463 0.270239 -0.946625 -0.959733 35O 1pz 0.001043 -0.002950 0.002944 0.000433 -0.000398 -0.001868 35O 1px -0.021637 -0.029722 -0.019484 0.011232 -0.038002 -0.023171 35O 1py -0.007280 -0.012875 -0.005847 0.003887 -0.015198 -0.009853 35O 2pz -0.000050 0.027067 -0.009531 -0.005111 0.016848 0.013999 35O 2px 0.192843 0.193175 0.193322 -0.068422 0.245873 0.136770 35O 2py 0.073778 0.090090 0.070559 -0.028856 0.105753 0.060354 35O 3pz 0.041160 0.155973 -0.005846 -0.083640 0.297375 0.181271 35O 3px 0.065675 0.036925 0.165704 0.021100 0.002108 -0.062536 35O 3py 0.058984 0.121329 0.055288 -0.069286 0.178202 0.092166 35O 1dz2 0.005447 0.005840 0.005800 -0.002125 0.008690 0.006414 35O 1dxz -0.003179 -0.003516 -0.002972 0.000596 -0.006047 -0.004665 35O 1dyz 0.002744 -0.001096 0.002016 -0.000665 0.000005 -0.002247 35O 1dx2y2 -0.002976 -0.005344 -0.003188 0.000203 -0.007030 -0.005834 35O 1dxy -0.004067 -0.008198 -0.004880 0.004699 -0.009754 -0.009881 35O 2dz2 -0.040020 -0.040869 -0.041176 0.016144 -0.054249 -0.035159 35O 2dxz 0.012573 0.023277 0.012512 -0.004011 0.037567 0.026570 35O 2dyz -0.005969 0.010711 -0.002227 -0.001338 0.010841 0.013364 35O 2dx2y2 0.038262 0.041642 0.039457 -0.004316 0.054132 0.033748 35O 2dxy 0.042776 0.060193 0.046553 -0.029822 0.073611 0.055465 35O 1f0 -0.001367 -0.002544 -0.001402 -0.000162 -0.004693 -0.002514 35O 1f+1 -0.007752 -0.008174 -0.007922 0.002455 -0.010249 -0.007297 35O 1f-1 -0.002620 -0.002901 -0.005340 0.001781 -0.004917 -0.003440 35O 1f+2 0.003330 -0.000288 0.004766 0.000204 0.000428 -0.000040 35O 1f-2 -0.000943 0.004915 -0.001977 -0.002334 0.007436 0.004625 35O 1f+3 -0.001747 -0.003682 -0.002472 -0.000338 -0.005530 -0.003893 35O 1f-3 -0.007538 -0.014332 -0.007489 0.006346 -0.018857 -0.013265 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 Cu: 0.232919 0.621408 1 Cu: 0.233357 0.621282 2 C : -0.379051 0.016301 3 C : -0.371554 0.016357 4 C : 0.483173 -0.005519 5 C : 0.478299 -0.005526 6 C : 0.477990 -0.005538 7 C : 0.481450 -0.005523 8 C : -0.372046 0.016352 9 C : -0.378010 0.016317 10 H : 0.146094 0.001858 11 H : 0.159578 -0.000375 12 H : 0.152946 0.001545 13 H : 0.149470 0.001475 14 H : 0.146586 0.001943 15 H : 0.159710 -0.000380 16 H : 0.381976 -0.000148 17 H : 0.385329 -0.000151 18 H : 0.385235 -0.000149 19 H : 0.381665 -0.000150 20 H : 0.159979 -0.000386 21 H : 0.146485 0.001928 22 H : 0.149486 0.001497 23 H : 0.152934 0.001467 24 H : 0.160041 -0.000357 25 H : 0.145447 0.001922 26 O : -0.383320 0.087063 27 O : -0.378757 0.088424 28 O : -0.382583 0.088033 29 O : -0.605557 0.000304 30 O : -0.375043 0.087363 31 O : -0.375080 0.087512 32 O : -0.605153 0.000304 33 O : -0.382282 0.087886 34 O : -0.379065 0.088277 35 O : -0.382650 0.087386 Sum of atomic charges : -0.0000000 Sum of atomic spin populations: 2.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 Cus : 6.713990 s : 6.713990 pz : 4.200523 p : 12.553644 px : 4.154647 py : 4.198475 dz2 : 1.949688 d : 9.499089 dxz : 2.014369 dyz : 1.573232 dx2y2 : 1.993537 dxy : 1.968262 f0 : 0.000047 f : 0.000357 f+1 : 0.000019 f-1 : 0.000093 f+2 : 0.000077 f-2 : 0.000054 f+3 : 0.000043 f-3 : 0.000025 1 Cus : 6.713899 s : 6.713899 pz : 4.200489 p : 12.553303 px : 4.154440 py : 4.198374 dz2 : 1.948873 d : 9.499084 dxz : 2.014358 dyz : 1.573411 dx2y2 : 1.993457 dxy : 1.968984 f0 : 0.000047 f : 0.000357 f+1 : 0.000020 f-1 : 0.000093 f+2 : 0.000077 f-2 : 0.000053 f+3 : 0.000043 f-3 : 0.000025 2 C s : 3.249171 s : 3.249171 pz : 0.973165 p : 3.075227 px : 1.083858 py : 1.018205 dz2 : 0.009982 d : 0.050143 dxz : 0.009900 dyz : 0.011923 dx2y2 : 0.005222 dxy : 0.013116 f0 : 0.000693 f : 0.004509 f+1 : 0.000515 f-1 : 0.000898 f+2 : 0.000476 f-2 : 0.001047 f+3 : 0.000454 f-3 : 0.000427 3 C s : 3.226878 s : 3.226878 pz : 1.031352 p : 3.088827 px : 1.068091 py : 0.989384 dz2 : 0.009018 d : 0.051368 dxz : 0.009657 dyz : 0.013206 dx2y2 : 0.013640 dxy : 0.005846 f0 : 0.000266 f : 0.004481 f+1 : 0.000637 f-1 : 0.000583 f+2 : 0.001129 f-2 : 0.000472 f+3 : 0.000838 f-3 : 0.000556 4 C s : 3.083976 s : 3.083976 pz : 0.732947 p : 2.135263 px : 0.669778 py : 0.732539 dz2 : 0.056068 d : 0.271765 dxz : 0.067177 dyz : 0.033652 dx2y2 : 0.055984 dxy : 0.058884 f0 : 0.003833 f : 0.025823 f+1 : 0.005010 f-1 : 0.001366 f+2 : 0.002980 f-2 : 0.005134 f+3 : 0.004837 f-3 : 0.002662 5 C s : 3.088579 s : 3.088579 pz : 0.722607 p : 2.134984 px : 0.666015 py : 0.746362 dz2 : 0.033960 d : 0.272448 dxz : 0.068492 dyz : 0.022362 dx2y2 : 0.074690 dxy : 0.072943 f0 : 0.002166 f : 0.025690 f+1 : 0.002772 f-1 : 0.002325 f+2 : 0.004915 f-2 : 0.002494 f+3 : 0.005336 f-3 : 0.005682 6 C s : 3.088553 s : 3.088553 pz : 0.722941 p : 2.135330 px : 0.666032 py : 0.746358 dz2 : 0.033798 d : 0.272439 dxz : 0.068626 dyz : 0.022358 dx2y2 : 0.074671 dxy : 0.072986 f0 : 0.002158 f : 0.025688 f+1 : 0.002770 f-1 : 0.002324 f+2 : 0.004916 f-2 : 0.002491 f+3 : 0.005329 f-3 : 0.005699 7 C s : 3.083910 s : 3.083910 pz : 0.733376 p : 2.137089 px : 0.670577 py : 0.733136 dz2 : 0.056025 d : 0.271735 dxz : 0.067279 dyz : 0.033688 dx2y2 : 0.056152 dxy : 0.058592 f0 : 0.003832 f : 0.025817 f+1 : 0.005018 f-1 : 0.001369 f+2 : 0.002971 f-2 : 0.005141 f+3 : 0.004825 f-3 : 0.002662 8 C s : 3.227398 s : 3.227398 pz : 1.031092 p : 3.088811 px : 1.068506 py : 0.989213 dz2 : 0.008900 d : 0.051355 dxz : 0.009783 dyz : 0.013260 dx2y2 : 0.013591 dxy : 0.005821 f0 : 0.000261 f : 0.004482 f+1 : 0.000623 f-1 : 0.000590 f+2 : 0.001149 f-2 : 0.000472 f+3 : 0.000825 f-3 : 0.000562 9 C s : 3.248714 s : 3.248714 pz : 0.971661 p : 3.074877 px : 1.083996 py : 1.019220 dz2 : 0.009710 d : 0.049906 dxz : 0.010372 dyz : 0.011605 dx2y2 : 0.005311 dxy : 0.012908 f0 : 0.000707 f : 0.004512 f+1 : 0.000501 f-1 : 0.000866 f+2 : 0.000490 f-2 : 0.001083 f+3 : 0.000507 f-3 : 0.000359 10 H s : 0.834002 s : 0.834002 pz : 0.005420 p : 0.019905 px : 0.009280 py : 0.005204 11 H s : 0.820322 s : 0.820322 pz : 0.008043 p : 0.020101 px : 0.005590 py : 0.006468 12 H s : 0.827072 s : 0.827072 pz : 0.004340 p : 0.019982 px : 0.007397 py : 0.008245 13 H s : 0.830193 s : 0.830193 pz : 0.009263 p : 0.020336 px : 0.006374 py : 0.004700 14 H s : 0.833467 s : 0.833467 pz : 0.004585 p : 0.019948 px : 0.011183 py : 0.004179 15 H s : 0.820121 s : 0.820121 pz : 0.006651 p : 0.020169 px : 0.004458 py : 0.009060 16 H s : 0.574770 s : 0.574770 pz : 0.017332 p : 0.043254 px : 0.012106 py : 0.013815 17 H s : 0.571623 s : 0.571623 pz : 0.012336 p : 0.043047 px : 0.016372 py : 0.014339 18 H s : 0.571701 s : 0.571701 pz : 0.012387 p : 0.043064 px : 0.016417 py : 0.014261 19 H s : 0.575081 s : 0.575081 pz : 0.017292 p : 0.043254 px : 0.012070 py : 0.013892 20 H s : 0.819854 s : 0.819854 pz : 0.006673 p : 0.020167 px : 0.004450 py : 0.009044 21 H s : 0.833573 s : 0.833573 pz : 0.004614 p : 0.019942 px : 0.011150 py : 0.004178 22 H s : 0.830178 s : 0.830178 pz : 0.009196 p : 0.020336 px : 0.006425 py : 0.004714 23 H s : 0.827083 s : 0.827083 pz : 0.004374 p : 0.019983 px : 0.007192 py : 0.008417 24 H s : 0.819943 s : 0.819943 pz : 0.007903 p : 0.020016 px : 0.005732 py : 0.006382 25 H s : 0.834637 s : 0.834637 pz : 0.005538 p : 0.019916 px : 0.009314 py : 0.005064 26 O s : 3.821846 s : 3.821846 pz : 1.622066 p : 4.533111 px : 1.401425 py : 1.509620 dz2 : 0.003631 d : 0.026616 dxz : 0.005894 dyz : 0.002169 dx2y2 : 0.007633 dxy : 0.007289 f0 : 0.000170 f : 0.001748 f+1 : 0.000235 f-1 : 0.000123 f+2 : 0.000176 f-2 : 0.000198 f+3 : 0.000445 f-3 : 0.000400 27 O s : 3.845132 s : 3.845132 pz : 1.610213 p : 4.505585 px : 1.308897 py : 1.586476 dz2 : 0.002707 d : 0.026303 dxz : 0.007157 dyz : 0.001503 dx2y2 : 0.008064 dxy : 0.006872 f0 : 0.000213 f : 0.001737 f+1 : 0.000228 f-1 : 0.000058 f+2 : 0.000279 f-2 : 0.000109 f+3 : 0.000421 f-3 : 0.000428 28 O s : 3.844184 s : 3.844184 pz : 1.414765 p : 4.510206 px : 1.501839 py : 1.593602 dz2 : 0.005137 d : 0.026464 dxz : 0.007693 dyz : 0.003575 dx2y2 : 0.005020 dxy : 0.005039 f0 : 0.000211 f : 0.001729 f+1 : 0.000444 f-1 : 0.000102 f+2 : 0.000355 f-2 : 0.000303 f+3 : 0.000137 f-3 : 0.000178 29 O s : 3.775185 s : 3.775185 pz : 1.373432 p : 4.808444 px : 1.683030 py : 1.751982 dz2 : 0.002509 d : 0.020598 dxz : 0.003389 dyz : 0.007795 dx2y2 : 0.001867 dxy : 0.005038 f0 : 0.000206 f : 0.001331 f+1 : 0.000107 f-1 : 0.000401 f+2 : 0.000079 f-2 : 0.000328 f+3 : 0.000066 f-3 : 0.000144 30 O s : 3.826627 s : 3.826627 pz : 1.483349 p : 4.520228 px : 1.570415 py : 1.466464 dz2 : 0.004256 d : 0.026465 dxz : 0.006328 dyz : 0.003464 dx2y2 : 0.005681 dxy : 0.006735 f0 : 0.000137 f : 0.001723 f+1 : 0.000266 f-1 : 0.000218 f+2 : 0.000246 f-2 : 0.000347 f+3 : 0.000257 f-3 : 0.000251 31 O s : 3.826237 s : 3.826237 pz : 1.483847 p : 4.520652 px : 1.570902 py : 1.465903 dz2 : 0.004246 d : 0.026466 dxz : 0.006324 dyz : 0.003466 dx2y2 : 0.005687 dxy : 0.006744 f0 : 0.000137 f : 0.001724 f+1 : 0.000265 f-1 : 0.000219 f+2 : 0.000246 f-2 : 0.000347 f+3 : 0.000258 f-3 : 0.000252 32 O s : 3.775204 s : 3.775204 pz : 1.375118 p : 4.808031 px : 1.680629 py : 1.752285 dz2 : 0.002373 d : 0.020589 dxz : 0.003460 dyz : 0.007853 dx2y2 : 0.001918 dxy : 0.004985 f0 : 0.000193 f : 0.001329 f+1 : 0.000110 f-1 : 0.000408 f+2 : 0.000089 f-2 : 0.000322 f+3 : 0.000062 f-3 : 0.000145 33 O s : 3.844671 s : 3.844671 pz : 1.414191 p : 4.509415 px : 1.501561 py : 1.593663 dz2 : 0.005144 d : 0.026467 dxz : 0.007690 dyz : 0.003588 dx2y2 : 0.005018 dxy : 0.005027 f0 : 0.000211 f : 0.001729 f+1 : 0.000445 f-1 : 0.000102 f+2 : 0.000355 f-2 : 0.000303 f+3 : 0.000136 f-3 : 0.000177 34 O s : 3.845263 s : 3.845263 pz : 1.610090 p : 4.505775 px : 1.308774 py : 1.586911 dz2 : 0.002702 d : 0.026292 dxz : 0.007157 dyz : 0.001491 dx2y2 : 0.008069 dxy : 0.006873 f0 : 0.000213 f : 0.001736 f+1 : 0.000228 f-1 : 0.000058 f+2 : 0.000280 f-2 : 0.000108 f+3 : 0.000421 f-3 : 0.000428 35 O s : 3.821233 s : 3.821233 pz : 1.621856 p : 4.533031 px : 1.402223 py : 1.508952 dz2 : 0.003642 d : 0.026638 dxz : 0.005890 dyz : 0.002180 dx2y2 : 0.007635 dxy : 0.007291 f0 : 0.000170 f : 0.001748 f+1 : 0.000235 f-1 : 0.000123 f+2 : 0.000175 f-2 : 0.000198 f+3 : 0.000446 f-3 : 0.000400 SPIN 0 Cus : -0.011895 s : -0.011895 pz : -0.005836 p : -0.016504 px : -0.004829 py : -0.005840 dz2 : 0.074267 d : 0.649801 dxz : 0.002349 dyz : 0.487751 dx2y2 : 0.009889 dxy : 0.075544 f0 : -0.000003 f : 0.000006 f+1 : 0.000001 f-1 : -0.000003 f+2 : 0.000002 f-2 : 0.000004 f+3 : 0.000004 f-3 : 0.000002 1 Cus : -0.011910 s : -0.011910 pz : -0.005840 p : -0.016508 px : -0.004829 py : -0.005839 dz2 : 0.075308 d : 0.649695 dxz : 0.002231 dyz : 0.486875 dx2y2 : 0.009879 dxy : 0.075402 f0 : -0.000003 f : 0.000006 f+1 : 0.000001 f-1 : -0.000003 f+2 : 0.000002 f-2 : 0.000004 f+3 : 0.000004 f-3 : 0.000002 2 C s : 0.002493 s : 0.002493 pz : 0.009180 p : 0.013126 px : 0.001135 py : 0.002811 dz2 : 0.000067 d : 0.000645 dxz : 0.000206 dyz : 0.000089 dx2y2 : 0.000034 dxy : 0.000249 f0 : 0.000004 f : 0.000037 f+1 : 0.000013 f-1 : 0.000011 f+2 : 0.000001 f-2 : 0.000008 f+3 : 0.000000 f-3 : 0.000001 3 C s : 0.002471 s : 0.002471 pz : 0.002329 p : 0.013205 px : 0.001495 py : 0.009381 dz2 : 0.000089 d : 0.000644 dxz : 0.000141 dyz : 0.000094 dx2y2 : 0.000110 dxy : 0.000209 f0 : 0.000003 f : 0.000036 f+1 : -0.000001 f-1 : -0.000003 f+2 : 0.000006 f-2 : 0.000008 f+3 : 0.000010 f-3 : 0.000014 4 C s : -0.002891 s : -0.002891 pz : -0.003739 p : -0.007865 px : 0.000382 py : -0.004509 dz2 : 0.001219 d : 0.004847 dxz : 0.000919 dyz : 0.001311 dx2y2 : 0.001321 dxy : 0.000078 f0 : 0.000063 f : 0.000390 f+1 : 0.000066 f-1 : 0.000007 f+2 : 0.000042 f-2 : 0.000102 f+3 : 0.000090 f-3 : 0.000020 5 C s : -0.002914 s : -0.002914 pz : -0.004215 p : -0.007873 px : 0.000460 py : -0.004119 dz2 : 0.000092 d : 0.004874 dxz : 0.000806 dyz : 0.000745 dx2y2 : 0.002252 dxy : 0.000978 f0 : 0.000021 f : 0.000387 f+1 : 0.000012 f-1 : 0.000024 f+2 : 0.000118 f-2 : 0.000014 f+3 : 0.000093 f-3 : 0.000106 6 C s : -0.002914 s : -0.002914 pz : -0.004225 p : -0.007885 px : 0.000464 py : -0.004124 dz2 : 0.000094 d : 0.004875 dxz : 0.000796 dyz : 0.000746 dx2y2 : 0.002256 dxy : 0.000984 f0 : 0.000020 f : 0.000387 f+1 : 0.000012 f-1 : 0.000024 f+2 : 0.000118 f-2 : 0.000013 f+3 : 0.000092 f-3 : 0.000107 7 C s : -0.002895 s : -0.002895 pz : -0.003713 p : -0.007878 px : 0.000353 py : -0.004518 dz2 : 0.001218 d : 0.004858 dxz : 0.000928 dyz : 0.001317 dx2y2 : 0.001312 dxy : 0.000083 f0 : 0.000063 f : 0.000391 f+1 : 0.000066 f-1 : 0.000007 f+2 : 0.000042 f-2 : 0.000102 f+3 : 0.000090 f-3 : 0.000021 8 C s : 0.002475 s : 0.002475 pz : 0.002320 p : 0.013196 px : 0.001508 py : 0.009367 dz2 : 0.000088 d : 0.000644 dxz : 0.000143 dyz : 0.000095 dx2y2 : 0.000109 dxy : 0.000208 f0 : 0.000003 f : 0.000036 f+1 : -0.000001 f-1 : -0.000003 f+2 : 0.000006 f-2 : 0.000008 f+3 : 0.000010 f-3 : 0.000014 9 C s : 0.002493 s : 0.002493 pz : 0.009116 p : 0.013140 px : 0.001176 py : 0.002848 dz2 : 0.000070 d : 0.000647 dxz : 0.000212 dyz : 0.000092 dx2y2 : 0.000034 dxy : 0.000239 f0 : 0.000003 f : 0.000037 f+1 : 0.000013 f-1 : 0.000011 f+2 : 0.000001 f-2 : 0.000008 f+3 : 0.000000 f-3 : 0.000001 10 H s : 0.001804 s : 0.001804 pz : 0.000035 p : 0.000054 px : 0.000014 py : 0.000006 11 H s : -0.000425 s : -0.000425 pz : 0.000026 p : 0.000051 px : -0.000001 py : 0.000025 12 H s : 0.001491 s : 0.001491 pz : 0.000047 p : 0.000054 px : 0.000000 py : 0.000007 13 H s : 0.001419 s : 0.001419 pz : 0.000007 p : 0.000056 px : 0.000005 py : 0.000044 14 H s : 0.001887 s : 0.001887 pz : 0.000005 p : 0.000056 px : 0.000005 py : 0.000045 15 H s : -0.000431 s : -0.000431 pz : 0.000022 p : 0.000051 px : 0.000004 py : 0.000025 16 H s : -0.000143 s : -0.000143 pz : -0.000001 p : -0.000005 px : -0.000004 py : -0.000000 17 H s : -0.000146 s : -0.000146 pz : 0.000000 p : -0.000005 px : -0.000005 py : 0.000000 18 H s : -0.000144 s : -0.000144 pz : 0.000000 p : -0.000005 px : -0.000005 py : 0.000000 19 H s : -0.000145 s : -0.000145 pz : -0.000001 p : -0.000005 px : -0.000004 py : -0.000000 20 H s : -0.000437 s : -0.000437 pz : 0.000022 p : 0.000051 px : 0.000004 py : 0.000025 21 H s : 0.001872 s : 0.001872 pz : 0.000005 p : 0.000056 px : 0.000005 py : 0.000045 22 H s : 0.001441 s : 0.001441 pz : 0.000007 p : 0.000056 px : 0.000005 py : 0.000044 23 H s : 0.001413 s : 0.001413 pz : 0.000047 p : 0.000054 px : -0.000000 py : 0.000007 24 H s : -0.000408 s : -0.000408 pz : 0.000026 p : 0.000051 px : -0.000001 py : 0.000026 25 H s : 0.001867 s : 0.001867 pz : 0.000034 p : 0.000055 px : 0.000014 py : 0.000006 26 O s : 0.004953 s : 0.004953 pz : 0.055808 p : 0.081765 px : 0.003158 py : 0.022798 dz2 : -0.000038 d : 0.000355 dxz : 0.000156 dyz : 0.000182 dx2y2 : -0.000012 dxy : 0.000067 f0 : -0.000005 f : -0.000010 f+1 : -0.000012 f-1 : 0.000009 f+2 : 0.000008 f-2 : 0.000000 f+3 : -0.000007 f-3 : -0.000003 27 O s : 0.005005 s : 0.005005 pz : 0.025653 p : 0.083051 px : 0.004581 py : 0.052817 dz2 : 0.000024 d : 0.000378 dxz : 0.000101 dyz : 0.000018 dx2y2 : -0.000068 dxy : 0.000303 f0 : -0.000002 f : -0.000010 f+1 : -0.000002 f-1 : 0.000004 f+2 : 0.000002 f-2 : 0.000002 f+3 : -0.000014 f-3 : -0.000000 28 O s : 0.004931 s : 0.004931 pz : 0.043967 p : 0.082738 px : 0.010318 py : 0.028453 dz2 : 0.000189 d : 0.000373 dxz : -0.000052 dyz : 0.000188 dx2y2 : 0.000048 dxy : 0.000000 f0 : -0.000003 f : -0.000010 f+1 : -0.000002 f-1 : 0.000007 f+2 : -0.000006 f-2 : 0.000001 f+3 : -0.000003 f-3 : -0.000004 29 O s : 0.000163 s : 0.000163 pz : 0.000067 p : 0.000202 px : 0.000159 py : -0.000024 dz2 : -0.000009 d : -0.000060 dxz : -0.000020 dyz : -0.000003 dx2y2 : -0.000013 dxy : -0.000016 f0 : -0.000000 f : -0.000001 f+1 : -0.000000 f-1 : -0.000000 f+2 : -0.000000 f-2 : -0.000000 f+3 : -0.000000 f-3 : -0.000000 30 O s : 0.004930 s : 0.004930 pz : 0.016843 p : 0.082085 px : 0.020644 py : 0.044598 dz2 : -0.000055 d : 0.000356 dxz : -0.000015 dyz : 0.000268 dx2y2 : 0.000243 dxy : -0.000086 f0 : 0.000003 f : -0.000009 f+1 : -0.000007 f-1 : 0.000008 f+2 : -0.000004 f-2 : 0.000006 f+3 : 0.000001 f-3 : -0.000015 31 O s : 0.004945 s : 0.004945 pz : 0.016916 p : 0.082218 px : 0.020734 py : 0.044568 dz2 : -0.000055 d : 0.000357 dxz : -0.000015 dyz : 0.000269 dx2y2 : 0.000243 dxy : -0.000086 f0 : 0.000003 f : -0.000009 f+1 : -0.000007 f-1 : 0.000008 f+2 : -0.000004 f-2 : 0.000006 f+3 : 0.000001 f-3 : -0.000015 32 O s : 0.000163 s : 0.000163 pz : 0.000067 p : 0.000202 px : 0.000159 py : -0.000024 dz2 : -0.000009 d : -0.000060 dxz : -0.000020 dyz : -0.000003 dx2y2 : -0.000013 dxy : -0.000016 f0 : -0.000000 f : -0.000001 f+1 : -0.000000 f-1 : -0.000000 f+2 : -0.000000 f-2 : -0.000000 f+3 : -0.000000 f-3 : -0.000000 33 O s : 0.004918 s : 0.004918 pz : 0.043875 p : 0.082604 px : 0.010261 py : 0.028467 dz2 : 0.000189 d : 0.000374 dxz : -0.000051 dyz : 0.000187 dx2y2 : 0.000048 dxy : 0.000001 f0 : -0.000003 f : -0.000010 f+1 : -0.000002 f-1 : 0.000007 f+2 : -0.000006 f-2 : 0.000001 f+3 : -0.000003 f-3 : -0.000004 34 O s : 0.004990 s : 0.004990 pz : 0.025513 p : 0.082920 px : 0.004599 py : 0.052809 dz2 : 0.000024 d : 0.000376 dxz : 0.000100 dyz : 0.000017 dx2y2 : -0.000068 dxy : 0.000303 f0 : -0.000002 f : -0.000010 f+1 : -0.000002 f-1 : 0.000004 f+2 : 0.000002 f-2 : 0.000002 f+3 : -0.000014 f-3 : -0.000000 35 O s : 0.004965 s : 0.004965 pz : 0.056160 p : 0.082076 px : 0.003164 py : 0.022752 dz2 : -0.000038 d : 0.000355 dxz : 0.000156 dyz : 0.000182 dx2y2 : -0.000012 dxy : 0.000066 f0 : -0.000005 f : -0.000009 f+1 : -0.000012 f-1 : 0.000009 f+2 : 0.000008 f-2 : 0.000000 f+3 : -0.000007 f-3 : -0.000003 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 Cu: -0.046436 0.650587 1 Cu: -0.046609 0.650470 2 C : -0.249080 0.012547 3 C : -0.249339 0.012575 4 C : -0.511260 0.012249 5 C : -0.511904 0.012318 6 C : -0.511933 0.012320 7 C : -0.511390 0.012262 8 C : -0.249365 0.012574 9 C : -0.249138 0.012563 10 H : 0.133845 0.001368 11 H : 0.146663 -0.000031 12 H : 0.135589 0.001184 13 H : 0.135649 0.001146 14 H : 0.133486 0.001420 15 H : 0.146544 -0.000028 16 H : 0.198290 -0.000156 17 H : 0.198506 -0.000157 18 H : 0.198457 -0.000157 19 H : 0.198278 -0.000157 20 H : 0.146566 -0.000031 21 H : 0.133550 0.001411 22 H : 0.135554 0.001159 23 H : 0.136005 0.001137 24 H : 0.146629 -0.000021 25 H : 0.133466 0.001407 26 O : 0.119013 0.073519 27 O : 0.120705 0.074330 28 O : 0.119505 0.074104 29 O : -0.139022 -0.000806 30 O : 0.119224 0.073803 31 O : 0.119319 0.073895 32 O : -0.139030 -0.000807 33 O : 0.119829 0.073993 34 O : 0.120637 0.074242 35 O : 0.119199 0.073769 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 Cus : 6.301472 s : 6.301472 pz : 4.207465 p : 12.578679 px : 4.161109 py : 4.210105 dz2 : 2.066281 d : 10.165816 dxz : 2.113188 dyz : 1.786942 dx2y2 : 2.137426 dxy : 2.061978 f0 : 0.000061 f : 0.000470 f+1 : 0.000025 f-1 : 0.000121 f+2 : 0.000101 f-2 : 0.000071 f+3 : 0.000059 f-3 : 0.000032 1 Cus : 6.301537 s : 6.301537 pz : 4.207498 p : 12.578613 px : 4.161021 py : 4.210094 dz2 : 2.065487 d : 10.165989 dxz : 2.113478 dyz : 1.787518 dx2y2 : 2.137318 dxy : 2.062187 f0 : 0.000061 f : 0.000469 f+1 : 0.000025 f-1 : 0.000121 f+2 : 0.000101 f-2 : 0.000070 f+3 : 0.000059 f-3 : 0.000032 2 C s : 2.836868 s : 2.836868 pz : 1.034978 p : 3.163594 px : 1.073699 py : 1.054918 dz2 : 0.047021 d : 0.224334 dxz : 0.043777 dyz : 0.059881 dx2y2 : 0.018952 dxy : 0.054704 f0 : 0.004487 f : 0.024283 f+1 : 0.003470 f-1 : 0.004742 f+2 : 0.003885 f-2 : 0.003524 f+3 : 0.002050 f-3 : 0.002125 3 C s : 2.836546 s : 2.836546 pz : 1.058268 p : 3.163695 px : 1.068984 py : 1.036443 dz2 : 0.033252 d : 0.224805 dxz : 0.038781 dyz : 0.059757 dx2y2 : 0.064405 dxy : 0.028610 f0 : 0.002482 f : 0.024293 f+1 : 0.003162 f-1 : 0.003426 f+2 : 0.003761 f-2 : 0.003475 f+3 : 0.004691 f-3 : 0.003295 4 C s : 2.749751 s : 2.749751 pz : 0.925080 p : 2.636899 px : 0.909243 py : 0.802576 dz2 : 0.183467 d : 0.965306 dxz : 0.251912 dyz : 0.120750 dx2y2 : 0.208668 dxy : 0.200508 f0 : 0.024615 f : 0.159305 f+1 : 0.031778 f-1 : 0.008472 f+2 : 0.018767 f-2 : 0.030035 f+3 : 0.027883 f-3 : 0.017755 5 C s : 2.749756 s : 2.749756 pz : 0.796878 p : 2.637229 px : 0.931652 py : 0.908699 dz2 : 0.121241 d : 0.965640 dxz : 0.226398 dyz : 0.098631 dx2y2 : 0.264570 dxy : 0.254801 f0 : 0.014512 f : 0.159279 f+1 : 0.018203 f-1 : 0.011692 f+2 : 0.027163 f-2 : 0.017885 f+3 : 0.034795 f-3 : 0.035029 6 C s : 2.749761 s : 2.749761 pz : 0.796722 p : 2.637268 px : 0.931778 py : 0.908769 dz2 : 0.120953 d : 0.965624 dxz : 0.226384 dyz : 0.098568 dx2y2 : 0.264694 dxy : 0.255023 f0 : 0.014467 f : 0.159280 f+1 : 0.018219 f-1 : 0.011671 f+2 : 0.027151 f-2 : 0.017877 f+3 : 0.034749 f-3 : 0.035145 7 C s : 2.749783 s : 2.749783 pz : 0.925329 p : 2.637009 px : 0.909032 py : 0.802647 dz2 : 0.183664 d : 0.965302 dxz : 0.251771 dyz : 0.121011 dx2y2 : 0.208657 dxy : 0.200199 f0 : 0.024647 f : 0.159296 f+1 : 0.031770 f-1 : 0.008503 f+2 : 0.018762 f-2 : 0.030058 f+3 : 0.027783 f-3 : 0.017773 8 C s : 2.836548 s : 2.836548 pz : 1.058202 p : 3.163714 px : 1.069042 py : 1.036470 dz2 : 0.032576 d : 0.224809 dxz : 0.039385 dyz : 0.060105 dx2y2 : 0.064184 dxy : 0.028559 f0 : 0.002502 f : 0.024294 f+1 : 0.003117 f-1 : 0.003466 f+2 : 0.003780 f-2 : 0.003421 f+3 : 0.004665 f-3 : 0.003343 9 C s : 2.836915 s : 2.836915 pz : 1.034925 p : 3.163729 px : 1.073759 py : 1.055045 dz2 : 0.046057 d : 0.224216 dxz : 0.046223 dyz : 0.058936 dx2y2 : 0.019878 dxy : 0.053123 f0 : 0.004614 f : 0.024278 f+1 : 0.003307 f-1 : 0.004714 f+2 : 0.003769 f-2 : 0.003663 f+3 : 0.002241 f-3 : 0.001970 10 H s : 0.804636 s : 0.804636 pz : 0.015226 p : 0.061519 px : 0.030845 py : 0.015447 11 H s : 0.791646 s : 0.791646 pz : 0.023084 p : 0.061691 px : 0.016805 py : 0.021803 12 H s : 0.802872 s : 0.802872 pz : 0.013056 p : 0.061538 px : 0.023264 py : 0.025218 13 H s : 0.802722 s : 0.802722 pz : 0.028711 p : 0.061629 px : 0.019953 py : 0.012965 14 H s : 0.805001 s : 0.805001 pz : 0.013572 p : 0.061513 px : 0.035585 py : 0.012356 15 H s : 0.791823 s : 0.791823 pz : 0.021887 p : 0.061633 px : 0.013605 py : 0.026141 16 H s : 0.645593 s : 0.645593 pz : 0.070735 p : 0.156117 px : 0.036163 py : 0.049219 17 H s : 0.645360 s : 0.645360 pz : 0.044535 p : 0.156134 px : 0.059537 py : 0.052062 18 H s : 0.645380 s : 0.645380 pz : 0.044816 p : 0.156164 px : 0.059806 py : 0.051541 19 H s : 0.645635 s : 0.645635 pz : 0.070306 p : 0.156088 px : 0.036061 py : 0.049721 20 H s : 0.791796 s : 0.791796 pz : 0.021986 p : 0.061639 px : 0.013548 py : 0.026104 21 H s : 0.804932 s : 0.804932 pz : 0.013664 p : 0.061519 px : 0.035477 py : 0.012378 22 H s : 0.802835 s : 0.802835 pz : 0.028502 p : 0.061611 px : 0.020113 py : 0.012996 23 H s : 0.802429 s : 0.802429 pz : 0.013166 p : 0.061566 px : 0.022525 py : 0.025875 24 H s : 0.791687 s : 0.791687 pz : 0.022720 p : 0.061684 px : 0.017405 py : 0.021559 25 H s : 0.805015 s : 0.805015 pz : 0.015509 p : 0.061518 px : 0.030970 py : 0.015039 26 O s : 3.350839 s : 3.350839 pz : 1.527284 p : 4.455036 px : 1.476030 py : 1.451723 dz2 : 0.010410 d : 0.069763 dxz : 0.015407 dyz : 0.007544 dx2y2 : 0.017898 dxy : 0.018503 f0 : 0.000656 f : 0.005349 f+1 : 0.000784 f-1 : 0.000299 f+2 : 0.000492 f-2 : 0.000667 f+3 : 0.001094 f-3 : 0.001357 27 O s : 3.350776 s : 3.350776 pz : 1.500146 p : 4.453147 px : 1.447454 py : 1.505547 dz2 : 0.008550 d : 0.070009 dxz : 0.014783 dyz : 0.003979 dx2y2 : 0.023179 dxy : 0.019518 f0 : 0.000481 f : 0.005363 f+1 : 0.000835 f-1 : 0.000205 f+2 : 0.000787 f-2 : 0.000189 f+3 : 0.001364 f-3 : 0.001502 28 O s : 3.351137 s : 3.351137 pz : 1.437707 p : 4.454111 px : 1.525552 py : 1.490852 dz2 : 0.014696 d : 0.069907 dxz : 0.022935 dyz : 0.010301 dx2y2 : 0.012861 dxy : 0.009114 f0 : 0.000602 f : 0.005340 f+1 : 0.001439 f-1 : 0.000223 f+2 : 0.001243 f-2 : 0.000840 f+3 : 0.000541 f-3 : 0.000453 29 O s : 3.403363 s : 3.403363 pz : 1.352949 p : 4.700756 px : 1.631870 py : 1.715937 dz2 : 0.005495 d : 0.032542 dxz : 0.007005 dyz : 0.011488 dx2y2 : 0.002816 dxy : 0.005739 f0 : 0.000334 f : 0.002361 f+1 : 0.000142 f-1 : 0.000740 f+2 : 0.000157 f-2 : 0.000693 f+3 : 0.000069 f-3 : 0.000225 30 O s : 3.351575 s : 3.351575 pz : 1.444670 p : 4.454137 px : 1.557481 py : 1.451986 dz2 : 0.008608 d : 0.069733 dxz : 0.014506 dyz : 0.013542 dx2y2 : 0.016237 dxy : 0.016839 f0 : 0.000473 f : 0.005331 f+1 : 0.000615 f-1 : 0.000405 f+2 : 0.000794 f-2 : 0.001238 f+3 : 0.000916 f-3 : 0.000889 31 O s : 3.351478 s : 3.351478 pz : 1.444769 p : 4.454114 px : 1.557582 py : 1.451762 dz2 : 0.008604 d : 0.069756 dxz : 0.014474 dyz : 0.013542 dx2y2 : 0.016254 dxy : 0.016881 f0 : 0.000474 f : 0.005334 f+1 : 0.000614 f-1 : 0.000406 f+2 : 0.000791 f-2 : 0.001237 f+3 : 0.000919 f-3 : 0.000893 32 O s : 3.403419 s : 3.403419 pz : 1.354492 p : 4.700707 px : 1.629824 py : 1.716391 dz2 : 0.005272 d : 0.032544 dxz : 0.007130 dyz : 0.011589 dx2y2 : 0.002902 dxy : 0.005651 f0 : 0.000313 f : 0.002360 f+1 : 0.000147 f-1 : 0.000752 f+2 : 0.000173 f-2 : 0.000684 f+3 : 0.000064 f-3 : 0.000229 33 O s : 3.351041 s : 3.351041 pz : 1.437629 p : 4.453878 px : 1.525318 py : 1.490931 dz2 : 0.014718 d : 0.069911 dxz : 0.022953 dyz : 0.010306 dx2y2 : 0.012837 dxy : 0.009097 f0 : 0.000603 f : 0.005342 f+1 : 0.001442 f-1 : 0.000223 f+2 : 0.001244 f-2 : 0.000840 f+3 : 0.000539 f-3 : 0.000451 34 O s : 3.350907 s : 3.350907 pz : 1.499980 p : 4.453124 px : 1.447388 py : 1.505756 dz2 : 0.008539 d : 0.069972 dxz : 0.014772 dyz : 0.003957 dx2y2 : 0.023197 dxy : 0.019506 f0 : 0.000481 f : 0.005359 f+1 : 0.000835 f-1 : 0.000204 f+2 : 0.000786 f-2 : 0.000188 f+3 : 0.001365 f-3 : 0.001501 35 O s : 3.350908 s : 3.350908 pz : 1.527431 p : 4.454757 px : 1.475966 py : 1.451361 dz2 : 0.010432 d : 0.069787 dxz : 0.015391 dyz : 0.007572 dx2y2 : 0.017865 dxy : 0.018526 f0 : 0.000657 f : 0.005349 f+1 : 0.000783 f-1 : 0.000300 f+2 : 0.000489 f-2 : 0.000669 f+3 : 0.001093 f-3 : 0.001357 SPIN 0 Cus : -0.005071 s : -0.005071 pz : -0.003297 p : -0.009949 px : -0.003363 py : -0.003289 dz2 : 0.076266 d : 0.665598 dxz : 0.002734 dyz : 0.498815 dx2y2 : 0.010269 dxy : 0.077513 f0 : -0.000003 f : 0.000009 f+1 : 0.000002 f-1 : -0.000003 f+2 : 0.000002 f-2 : 0.000005 f+3 : 0.000003 f-3 : 0.000003 1 Cus : -0.005078 s : -0.005078 pz : -0.003300 p : -0.009956 px : -0.003365 py : -0.003291 dz2 : 0.077331 d : 0.665495 dxz : 0.002612 dyz : 0.497924 dx2y2 : 0.010260 dxy : 0.077368 f0 : -0.000003 f : 0.000009 f+1 : 0.000002 f-1 : -0.000003 f+2 : 0.000002 f-2 : 0.000005 f+3 : 0.000003 f-3 : 0.000003 2 C s : 0.001600 s : 0.001600 pz : 0.006794 p : 0.009864 px : 0.001096 py : 0.001974 dz2 : -0.000027 d : 0.001026 dxz : 0.000471 dyz : -0.000105 dx2y2 : 0.000038 dxy : 0.000648 f0 : 0.000013 f : 0.000058 f+1 : 0.000034 f-1 : -0.000013 f+2 : -0.000013 f-2 : 0.000033 f+3 : 0.000003 f-3 : 0.000001 3 C s : 0.001603 s : 0.001603 pz : 0.001624 p : 0.009875 px : 0.001370 py : 0.006881 dz2 : 0.000176 d : 0.001040 dxz : 0.000325 dyz : 0.000008 dx2y2 : 0.000155 dxy : 0.000377 f0 : -0.000002 f : 0.000058 f+1 : -0.000001 f-1 : -0.000018 f+2 : 0.000013 f-2 : 0.000004 f+3 : 0.000028 f-3 : 0.000034 4 C s : -0.001201 s : -0.001201 pz : -0.001581 p : -0.004325 px : 0.000307 py : -0.003051 dz2 : 0.003421 d : 0.014440 dxz : 0.003807 dyz : 0.003224 dx2y2 : 0.002491 dxy : 0.001497 f0 : 0.000584 f : 0.003336 f+1 : 0.000667 f-1 : 0.000122 f+2 : 0.000242 f-2 : 0.001054 f+3 : 0.000538 f-3 : 0.000129 5 C s : -0.001203 s : -0.001203 pz : -0.002914 p : -0.004329 px : 0.000437 py : -0.001852 dz2 : 0.000458 d : 0.014495 dxz : 0.002235 dyz : 0.002418 dx2y2 : 0.005248 dxy : 0.004136 f0 : 0.000132 f : 0.003355 f+1 : 0.000102 f-1 : 0.000239 f+2 : 0.000860 f-2 : 0.000303 f+3 : 0.000734 f-3 : 0.000986 6 C s : -0.001202 s : -0.001202 pz : -0.002920 p : -0.004329 px : 0.000444 py : -0.001853 dz2 : 0.000457 d : 0.014495 dxz : 0.002217 dyz : 0.002415 dx2y2 : 0.005257 dxy : 0.004148 f0 : 0.000131 f : 0.003355 f+1 : 0.000102 f-1 : 0.000237 f+2 : 0.000859 f-2 : 0.000303 f+3 : 0.000731 f-3 : 0.000992 7 C s : -0.001202 s : -0.001202 pz : -0.001569 p : -0.004331 px : 0.000293 py : -0.003054 dz2 : 0.003431 d : 0.014455 dxz : 0.003816 dyz : 0.003233 dx2y2 : 0.002474 dxy : 0.001502 f0 : 0.000590 f : 0.003340 f+1 : 0.000665 f-1 : 0.000122 f+2 : 0.000241 f-2 : 0.001056 f+3 : 0.000536 f-3 : 0.000130 8 C s : 0.001603 s : 0.001603 pz : 0.001619 p : 0.009873 px : 0.001380 py : 0.006874 dz2 : 0.000172 d : 0.001040 dxz : 0.000332 dyz : 0.000009 dx2y2 : 0.000153 dxy : 0.000375 f0 : -0.000002 f : 0.000058 f+1 : -0.000001 f-1 : -0.000018 f+2 : 0.000013 f-2 : 0.000004 f+3 : 0.000028 f-3 : 0.000035 9 C s : 0.001601 s : 0.001601 pz : 0.006750 p : 0.009879 px : 0.001124 py : 0.002004 dz2 : -0.000021 d : 0.001026 dxz : 0.000488 dyz : -0.000097 dx2y2 : 0.000041 dxy : 0.000616 f0 : 0.000013 f : 0.000058 f+1 : 0.000032 f-1 : -0.000013 f+2 : -0.000013 f-2 : 0.000034 f+3 : 0.000004 f-3 : 0.000001 10 H s : 0.001199 s : 0.001199 pz : 0.000133 p : 0.000169 px : 0.000011 py : 0.000026 11 H s : -0.000278 s : -0.000278 pz : 0.000146 p : 0.000247 px : 0.000023 py : 0.000077 12 H s : 0.001006 s : 0.001006 pz : 0.000119 p : 0.000178 px : 0.000018 py : 0.000041 13 H s : 0.000965 s : 0.000965 pz : 0.000039 p : 0.000181 px : 0.000002 py : 0.000140 14 H s : 0.001252 s : 0.001252 pz : 0.000017 p : 0.000168 px : 0.000029 py : 0.000121 15 H s : -0.000275 s : -0.000275 pz : 0.000068 p : 0.000247 px : 0.000028 py : 0.000150 16 H s : -0.000129 s : -0.000129 pz : -0.000012 p : -0.000027 px : -0.000015 py : -0.000001 17 H s : -0.000129 s : -0.000129 pz : 0.000003 p : -0.000028 px : -0.000031 py : -0.000000 18 H s : -0.000129 s : -0.000129 pz : 0.000003 p : -0.000028 px : -0.000031 py : -0.000000 19 H s : -0.000130 s : -0.000130 pz : -0.000013 p : -0.000027 px : -0.000014 py : -0.000001 20 H s : -0.000278 s : -0.000278 pz : 0.000068 p : 0.000247 px : 0.000029 py : 0.000150 21 H s : 0.001243 s : 0.001243 pz : 0.000017 p : 0.000168 px : 0.000029 py : 0.000122 22 H s : 0.000979 s : 0.000979 pz : 0.000038 p : 0.000180 px : 0.000002 py : 0.000140 23 H s : 0.000956 s : 0.000956 pz : 0.000120 p : 0.000181 px : 0.000018 py : 0.000043 24 H s : -0.000268 s : -0.000268 pz : 0.000145 p : 0.000247 px : 0.000024 py : 0.000078 25 H s : 0.001240 s : 0.001240 pz : 0.000131 p : 0.000167 px : 0.000011 py : 0.000025 26 O s : 0.004808 s : 0.004808 pz : 0.046215 p : 0.068263 px : 0.002419 py : 0.019630 dz2 : -0.000062 d : 0.000378 dxz : -0.000083 dyz : 0.000588 dx2y2 : -0.000136 dxy : 0.000071 f0 : -0.000004 f : 0.000069 f+1 : 0.000006 f-1 : 0.000041 f+2 : 0.000006 f-2 : 0.000020 f+3 : 0.000000 f-3 : -0.000001 27 O s : 0.004818 s : 0.004818 pz : 0.020920 p : 0.069063 px : 0.004210 py : 0.043933 dz2 : 0.000061 d : 0.000380 dxz : -0.000080 dyz : 0.000436 dx2y2 : -0.000189 dxy : 0.000153 f0 : 0.000018 f : 0.000069 f+1 : -0.000002 f-1 : 0.000001 f+2 : -0.000002 f-2 : 0.000025 f+3 : 0.000035 f-3 : -0.000005 28 O s : 0.004797 s : 0.004797 pz : 0.037864 p : 0.068860 px : 0.007436 py : 0.023560 dz2 : 0.000092 d : 0.000379 dxz : -0.000152 dyz : 0.000574 dx2y2 : -0.000065 dxy : -0.000070 f0 : 0.000007 f : 0.000068 f+1 : -0.000007 f-1 : 0.000052 f+2 : 0.000028 f-2 : -0.000003 f+3 : -0.000002 f-3 : -0.000006 29 O s : -0.000211 s : -0.000211 pz : -0.000076 p : -0.000399 px : -0.000178 py : -0.000144 dz2 : -0.000028 d : -0.000190 dxz : -0.000059 dyz : -0.000002 dx2y2 : -0.000055 dxy : -0.000046 f0 : -0.000001 f : -0.000006 f+1 : -0.000001 f-1 : -0.000000 f+2 : -0.000001 f-2 : -0.000001 f+3 : -0.000001 f-3 : -0.000001 30 O s : 0.004792 s : 0.004792 pz : 0.014724 p : 0.068572 px : 0.015539 py : 0.038308 dz2 : -0.000072 d : 0.000371 dxz : -0.000101 dyz : 0.000688 dx2y2 : -0.000006 dxy : -0.000139 f0 : 0.000003 f : 0.000069 f+1 : -0.000009 f-1 : 0.000006 f+2 : 0.000046 f-2 : 0.000017 f+3 : -0.000002 f-3 : 0.000009 31 O s : 0.004790 s : 0.004790 pz : 0.014778 p : 0.068666 px : 0.015611 py : 0.038277 dz2 : -0.000072 d : 0.000371 dxz : -0.000101 dyz : 0.000689 dx2y2 : -0.000008 dxy : -0.000138 f0 : 0.000003 f : 0.000069 f+1 : -0.000009 f-1 : 0.000006 f+2 : 0.000045 f-2 : 0.000017 f+3 : -0.000002 f-3 : 0.000009 32 O s : -0.000212 s : -0.000212 pz : -0.000077 p : -0.000400 px : -0.000178 py : -0.000145 dz2 : -0.000028 d : -0.000190 dxz : -0.000059 dyz : -0.000003 dx2y2 : -0.000055 dxy : -0.000046 f0 : -0.000001 f : -0.000006 f+1 : -0.000001 f-1 : -0.000000 f+2 : -0.000001 f-2 : -0.000001 f+3 : -0.000001 f-3 : -0.000001 33 O s : 0.004806 s : 0.004806 pz : 0.037792 p : 0.068737 px : 0.007388 py : 0.023557 dz2 : 0.000092 d : 0.000381 dxz : -0.000150 dyz : 0.000575 dx2y2 : -0.000065 dxy : -0.000070 f0 : 0.000007 f : 0.000068 f+1 : -0.000007 f-1 : 0.000052 f+2 : 0.000028 f-2 : -0.000003 f+3 : -0.000002 f-3 : -0.000006 34 O s : 0.004819 s : 0.004819 pz : 0.020813 p : 0.068974 px : 0.004231 py : 0.043930 dz2 : 0.000063 d : 0.000379 dxz : -0.000080 dyz : 0.000432 dx2y2 : -0.000189 dxy : 0.000154 f0 : 0.000018 f : 0.000069 f+1 : -0.000002 f-1 : 0.000001 f+2 : -0.000002 f-2 : 0.000025 f+3 : 0.000035 f-3 : -0.000005 35 O s : 0.004798 s : 0.004798 pz : 0.046513 p : 0.068528 px : 0.002424 py : 0.019591 dz2 : -0.000060 d : 0.000375 dxz : -0.000083 dyz : 0.000585 dx2y2 : -0.000136 dxy : 0.000069 f0 : -0.000004 f : 0.000069 f+1 : 0.000006 f-1 : 0.000041 f+2 : 0.000006 f-2 : 0.000020 f+3 : -0.000000 f-3 : -0.000001 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 Cu 28.7671 29.0000 0.2329 3.1866 2.7456 0.4410 1 Cu 28.7666 29.0000 0.2334 3.1856 2.7447 0.4409 2 C 6.3791 6.0000 -0.3791 3.8839 3.8837 0.0002 3 C 6.3716 6.0000 -0.3716 3.8918 3.8916 0.0002 4 C 5.5168 6.0000 0.4832 3.9630 3.9629 0.0001 5 C 5.5217 6.0000 0.4783 3.9762 3.9761 0.0001 6 C 5.5220 6.0000 0.4780 3.9771 3.9770 0.0001 7 C 5.5186 6.0000 0.4814 3.9661 3.9660 0.0001 8 C 6.3720 6.0000 -0.3720 3.8922 3.8920 0.0002 9 C 6.3780 6.0000 -0.3780 3.8839 3.8837 0.0002 10 H 0.8539 1.0000 0.1461 0.9771 0.9771 0.0000 11 H 0.8404 1.0000 0.1596 0.9688 0.9688 0.0000 12 H 0.8471 1.0000 0.1529 0.9736 0.9736 0.0000 13 H 0.8505 1.0000 0.1495 0.9742 0.9742 0.0000 14 H 0.8534 1.0000 0.1466 0.9792 0.9792 0.0000 15 H 0.8403 1.0000 0.1597 0.9685 0.9685 0.0000 16 H 0.6180 1.0000 0.3820 0.8682 0.8682 0.0000 17 H 0.6147 1.0000 0.3853 0.8654 0.8654 0.0000 18 H 0.6148 1.0000 0.3852 0.8655 0.8655 0.0000 19 H 0.6183 1.0000 0.3817 0.8685 0.8685 0.0000 20 H 0.8400 1.0000 0.1600 0.9683 0.9683 0.0000 21 H 0.8535 1.0000 0.1465 0.9792 0.9792 0.0000 22 H 0.8505 1.0000 0.1495 0.9742 0.9742 0.0000 23 H 0.8471 1.0000 0.1529 0.9737 0.9737 0.0000 24 H 0.8400 1.0000 0.1600 0.9688 0.9688 0.0000 25 H 0.8546 1.0000 0.1454 0.9776 0.9776 0.0000 26 O 8.3833 8.0000 -0.3833 2.0727 2.0658 0.0068 27 O 8.3788 8.0000 -0.3788 2.0769 2.0699 0.0070 28 O 8.3826 8.0000 -0.3826 2.0821 2.0751 0.0070 29 O 8.6056 8.0000 -0.6056 1.9371 1.9371 0.0000 30 O 8.3750 8.0000 -0.3750 2.0753 2.0684 0.0069 31 O 8.3751 8.0000 -0.3751 2.0755 2.0686 0.0069 32 O 8.6052 8.0000 -0.6052 1.9374 1.9374 0.0000 33 O 8.3823 8.0000 -0.3823 2.0814 2.0745 0.0070 34 O 8.3791 8.0000 -0.3791 2.0767 2.0697 0.0070 35 O 8.3826 8.0000 -0.3826 2.0750 2.0681 0.0069 Mayer bond orders larger than 0.1 B( 0-Cu, 1-Cu) : 0.1527 B( 0-Cu, 26-O ) : 0.5189 B( 0-Cu, 27-O ) : 0.5527 B( 0-Cu, 29-O ) : 0.2829 B( 0-Cu, 31-O ) : 0.5255 B( 0-Cu, 33-O ) : 0.5513 B( 1-Cu, 28-O ) : 0.5513 B( 1-Cu, 30-O ) : 0.5252 B( 1-Cu, 32-O ) : 0.2829 B( 1-Cu, 34-O ) : 0.5514 B( 1-Cu, 35-O ) : 0.5192 B( 2-C , 4-C ) : 0.9914 B( 2-C , 10-H ) : 0.9685 B( 2-C , 11-H ) : 0.9325 B( 2-C , 12-H ) : 0.9650 B( 3-C , 5-C ) : 1.0097 B( 3-C , 13-H ) : 0.9608 B( 3-C , 14-H ) : 0.9660 B( 3-C , 15-H ) : 0.9323 B( 4-C , 26-O ) : 1.4769 B( 4-C , 28-O ) : 1.4486 B( 5-C , 27-O ) : 1.4445 B( 5-C , 30-O ) : 1.4745 B( 6-C , 8-C ) : 1.0095 B( 6-C , 31-O ) : 1.4744 B( 6-C , 34-O ) : 1.4451 B( 7-C , 9-C ) : 0.9923 B( 7-C , 33-O ) : 1.4487 B( 7-C , 35-O ) : 1.4784 B( 8-C , 20-H ) : 0.9322 B( 8-C , 21-H ) : 0.9659 B( 8-C , 22-H ) : 0.9610 B( 9-C , 23-H ) : 0.9636 B( 9-C , 24-H ) : 0.9325 B( 9-C , 25-H ) : 0.9694 B( 16-H , 29-O ) : 0.8549 B( 17-H , 29-O ) : 0.8529 B( 18-H , 32-O ) : 0.8530 B( 19-H , 32-O ) : 0.8551 ------------------------- FLIP-SPIN BROKEN SYMMETRY ------------------------- Flipping spin on atom Cu 1 Before flipping the spin we have: Multiplicity ... 3 Number of unpaired electrons ... 2 Number of spin-up electrons ... 102 Number of spin-down electrons ... 100 HOMO spin-up ... 101 HOMO spin-down ... 99 After flipping the spin we have: Multiplicity ... 1 Number of unpaired electrons ... 0 Number of spin-up electrons ... 101 Number of spin-down electrons ... 101 HOMO spin-up ... 100 HOMO spin-down ... 100 -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-011 Integration weight cutoff WCut ... 1.0000e-014 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 17692 ( 0.0 sec) # of grid points (after weights+screening) ... 16129 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 1.0 sec Total number of grid points ... 16129 Total number of batches ... 268 Average number of points per batch ... 60 Average number of grid points per atom ... 448 Average number of shells per batch ... 142.14 (48.68%) Average number of basis functions per batch ... 353.47 (47.51%) Average number of large shells per batch ... 94.10 (66.20%) Average number of large basis fcns per batch ... 232.29 (65.72%) Maximum spatial batch extension ... 20.48, 17.91, 16.29 au Average spatial batch extension ... 4.46, 4.54, 4.42 au General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-011 Integration weight cutoff WCut ... 1.0000e-014 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 26724 ( 0.0 sec) # of grid points (after weights+screening) ... 24223 ( 0.4 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 1.4 sec Total number of grid points ... 24223 Total number of batches ... 401 Average number of points per batch ... 60 Average number of grid points per atom ... 673 Average number of shells per batch ... 135.26 (46.32%) Average number of basis functions per batch ... 333.54 (44.83%) Average number of large shells per batch ... 88.51 (65.44%) Average number of large basis fcns per batch ... 217.28 (65.14%) Maximum spatial batch extension ... 24.63, 19.42, 19.29 au Average spatial batch extension ... 3.87, 3.89, 3.86 au General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-194 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-011 Integration weight cutoff WCut ... 1.0000e-014 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 95064 ( 0.1 sec) # of grid points (after weights+screening) ... 84914 ( 1.5 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.2 sec Reduced shell lists constructed in 4.6 sec Total number of grid points ... 84914 Total number of batches ... 1349 Average number of points per batch ... 62 Average number of grid points per atom ... 2359 Average number of shells per batch ... 124.45 (42.62%) Average number of basis functions per batch ... 304.20 (40.89%) Average number of large shells per batch ... 80.67 (64.83%) Average number of large basis fcns per batch ... 196.65 (64.64%) Maximum spatial batch extension ... 21.98, 18.58, 18.85 au Average spatial batch extension ... 2.63, 2.66, 2.66 au Time for X-Grid setup = 9.344 sec Time for 1-center integral setup = 8.955 sec Time for 1-center integral setup = 9.422 sec -------------------- COSMO INITIALIZATION -------------------- Epsilon ... 80.4000 Refractive Index ... 1.3300 Potential Evaluation ... ANALYTIC Technical COSMO parameters: rsolv ... 1.3000 routf ... 0.8500 disex ... 10.0000 nppa ... 1082 nspa ... 92 Radii: Radius for Cu used is 4.2009 Bohr (= 2.2230 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Initializing COSMO package ... done Setting COSMO radii ... done Setting atoms and making cavity ... USING 1082 GRID done Cholesky decomposition of A ... done -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** *** Resetting DIIS *** 0 -4348.5402102600 0.000000000000 0.13614732 0.00063063 0.0148887 0.0000 1 -4348.4900964006 0.050113859480 0.05538197 0.00015861 0.0886358 0.0000 2 -4348.5130139725 -0.022917571919 0.03710264 0.00011589 0.0466518 0.0000 3 -4348.5256460293 -0.012632056825 0.01920294 0.00008090 0.0175781 0.0000 4 -4348.5320059736 -0.006359944283 0.00894150 0.00005509 0.0048940 0.0000 5 -4348.5353538342 -0.003347860583 0.00627746 0.00004019 0.0036815 0.0000 6 -4348.5372862435 -0.001932409359 0.00522859 0.00003236 0.0037551 0.0000 7 -4348.5385499780 -0.001263734493 0.00423216 0.00002533 0.0031355 0.0000 8 -4348.5393542622 -0.000804284210 0.00380140 0.00002233 0.0023328 0.0000 9 -4348.5399087810 -0.000554518816 0.00342154 0.00002024 0.0017689 0.0000 10 -4348.5402791290 -0.000370347915 0.00211390 0.00001225 0.0014356 0.0000 11 -4348.5404590011 -0.000179872121 0.00181845 0.00001024 0.0011318 0.0000 12 -4348.5405734495 -0.000114448439 0.00492558 0.00002833 0.0007014 0.0000 13 -4348.5407203649 -0.000146915336 0.00040761 0.00000169 0.0005809 0.0000 14 -4348.5407208190 -0.000000454166 0.00017270 0.00000102 0.0006250 0.0000 15 -4348.5407217126 -0.000000893541 0.00009380 0.00000033 0.0001457 0.0000 16 -4348.5407222109 -0.000000498374 0.00005531 0.00000018 0.0000622 0.0000 17 -4348.5407221855 0.000000025478 0.00001816 0.00000006 0.0000267 0.0000 18 -4348.5407221488 0.000000036679 0.00000900 0.00000003 0.0000199 0.0000 19 -4348.5407223575 -0.000000208677 0.00000536 0.00000002 0.0000137 0.0000 *** Restarting incremental Fock matrix formation *** *** Resetting DIIS *** 20 -4348.5407205997 0.000001757769 0.00028187 0.00000130 0.0000540 0.0000 21 -4348.5407207966 -0.000000196903 0.00001809 0.00000008 0.0000216 0.0000 22 -4348.5407210814 -0.000000284818 0.00001440 0.00000005 0.0000586 0.0000 23 -4348.5407210934 -0.000000012001 0.00000227 0.00000002 0.0000036 0.0000 24 -4348.5407211531 -0.000000059725 0.00000163 0.00000001 0.0000031 0.0000 25 -4348.5407212165 -0.000000063375 0.00000077 0.00000000 0.0000015 0.0000 26 -4348.5407212635 -0.000000046973 0.00000041 0.00000000 0.0000012 0.0000 ***DIIS convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 27 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-011 Integration weight cutoff WCut ... 1.0000e-014 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 185232 ( 0.3 sec) # of grid points (after weights+screening) ... 163781 ( 2.9 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.1 sec Grid point division into batches done ... 0.7 sec Reduced shell lists constructed in 8.1 sec Total number of grid points ... 163781 Total number of batches ... 2584 Average number of points per batch ... 63 Average number of grid points per atom ... 4549 Average number of shells per batch ... 117.27 (40.16%) Average number of basis functions per batch ... 284.27 (38.21%) Average number of large shells per batch ... 75.26 (64.18%) Average number of large basis fcns per batch ... 182.18 (64.09%) Maximum spatial batch extension ... 21.06, 18.88, 19.45 au Average spatial batch extension ... 2.16, 2.17, 2.15 au Final grid set up in 11.2 sec Final integration ... done ( 99.2 sec) Change in XC energy ... -0.000661172 Integrated number of electrons ... 201.999627298 Previous integrated no of electrons ... 201.995747263 Old exchange energy = -26.066188251 Eh New exchange energy = -26.065545311 Eh Exchange energy change after final integration = 0.000642941 Eh Total energy after final integration = -4348.540739682 Eh Final COS-X integration done in = 1052.066 sec otool_cosmo 2cu2acetate2aq_bs_tpssh_def2 tmp -0.468185488866079 -4.24917865593890 -3.47207892458311 7.335264378575413E-004 0.371648668816538 1.973709310444596E-003 Total Energy after outlying charge correction = -4348.541176133 Eh ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -4348.54073968 Eh -118329.80930 eV Components: Nuclear Repulsion : 3172.23435768 Eh 86320.88534 eV Electronic Energy : -7520.77509736 Eh -204650.69464 eV COSMO(ediel) : -0.04390267 Eh -1.19465 eV One Electron Energy: -12366.67446471 Eh -336514.32024 eV Two Electron Energy: 4845.89936735 Eh 131863.62560 eV Virial components: Potential Energy : -8687.77849472 Eh -236406.47151 eV Kinetic Energy : 4339.23775504 Eh 118076.66222 eV Virial Ratio : 2.00214392 DFT components: N(Alpha) : 100.999813670314 electrons N(Beta) : 100.999813627671 electrons N(Total) : 201.999627297986 electrons E(X) : -236.216170254582 Eh E(C) : -7.634495505101 Eh E(XC) : -243.850665759683 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.8750e-007 Tolerance : 1.0000e-008 Last MAX-Density change ... 0.0000e+000 Tolerance : 1.0000e-007 Last RMS-Density change ... 0.0000e+000 Tolerance : 5.0000e-009 Last DIIS Error ... 2.0369e-007 Tolerance : 5.0000e-007 **** THE GBW FILE WAS UPDATED (2cu2acetate2aq_bs_tpssh_def2.gbw) **** **** DENSITY FILE WAS UPDATED (2cu2acetate2aq_bs_tpssh_def2.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (2cu2acetate2aq_bs_tpssh_def2.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.974149 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.974149 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -322.845724 -8785.0788 1 1.0000 -322.845475 -8785.0720 2 1.0000 -38.734286 -1054.0135 3 1.0000 -38.717518 -1053.5572 4 1.0000 -33.912022 -922.7930 5 1.0000 -33.911963 -922.7914 6 1.0000 -33.901345 -922.5025 7 1.0000 -33.896302 -922.3653 8 1.0000 -33.893284 -922.2832 9 1.0000 -33.893245 -922.2821 10 1.0000 -19.078607 -519.1553 11 1.0000 -19.078561 -519.1540 12 1.0000 -19.056962 -518.5663 13 1.0000 -19.056888 -518.5643 14 1.0000 -19.056738 -518.5602 15 1.0000 -19.056421 -518.5516 16 1.0000 -19.054293 -518.4937 17 1.0000 -19.054111 -518.4887 18 1.0000 -19.053940 -518.4841 19 1.0000 -19.053520 -518.4726 20 1.0000 -10.237615 -278.5797 21 1.0000 -10.237544 -278.5777 22 1.0000 -10.237214 -278.5688 23 1.0000 -10.237167 -278.5675 24 1.0000 -10.114695 -275.2349 25 1.0000 -10.114695 -275.2348 26 1.0000 -10.114532 -275.2304 27 1.0000 -10.114526 -275.2303 28 1.0000 -4.346973 -118.2872 29 1.0000 -4.308742 -117.2468 30 1.0000 -2.851563 -77.5950 31 1.0000 -2.851284 -77.5874 32 1.0000 -2.806186 -76.3602 33 1.0000 -2.799147 -76.1687 34 1.0000 -2.798900 -76.1619 35 1.0000 -2.793516 -76.0154 36 1.0000 -1.060612 -28.8607 37 1.0000 -1.054459 -28.6933 38 1.0000 -1.054174 -28.6855 39 1.0000 -1.050337 -28.5811 40 1.0000 -1.012350 -27.5475 41 1.0000 -1.012159 -27.5422 42 1.0000 -0.973179 -26.4816 43 1.0000 -0.967329 -26.3224 44 1.0000 -0.966978 -26.3128 45 1.0000 -0.964183 -26.2367 46 1.0000 -0.722109 -19.6496 47 1.0000 -0.719192 -19.5702 48 1.0000 -0.719077 -19.5671 49 1.0000 -0.718275 -19.5453 50 1.0000 -0.553381 -15.0583 51 1.0000 -0.537969 -14.6389 52 1.0000 -0.534726 -14.5506 53 1.0000 -0.533163 -14.5081 54 1.0000 -0.528001 -14.3676 55 1.0000 -0.522736 -14.2244 56 1.0000 -0.503903 -13.7119 57 1.0000 -0.479290 -13.0421 58 1.0000 -0.471732 -12.8365 59 1.0000 -0.469910 -12.7869 60 1.0000 -0.460626 -12.5343 61 1.0000 -0.455762 -12.4019 62 1.0000 -0.452604 -12.3160 63 1.0000 -0.451934 -12.2977 64 1.0000 -0.442518 -12.0415 65 1.0000 -0.442331 -12.0364 66 1.0000 -0.442175 -12.0322 67 1.0000 -0.433304 -11.7908 68 1.0000 -0.415177 -11.2975 69 1.0000 -0.412229 -11.2173 70 1.0000 -0.389309 -10.5936 71 1.0000 -0.388672 -10.5763 72 1.0000 -0.387422 -10.5423 73 1.0000 -0.387034 -10.5317 74 1.0000 -0.381901 -10.3921 75 1.0000 -0.367808 -10.0086 76 1.0000 -0.367467 -9.9993 77 1.0000 -0.362802 -9.8724 78 1.0000 -0.361604 -9.8397 79 1.0000 -0.354484 -9.6460 80 1.0000 -0.348512 -9.4835 81 1.0000 -0.344359 -9.3705 82 1.0000 -0.339470 -9.2375 83 1.0000 -0.328167 -8.9299 84 1.0000 -0.325386 -8.8542 85 1.0000 -0.315595 -8.5878 86 1.0000 -0.312228 -8.4962 87 1.0000 -0.310706 -8.4547 88 1.0000 -0.302744 -8.2381 89 1.0000 -0.300247 -8.1701 90 1.0000 -0.294441 -8.0121 91 1.0000 -0.293322 -7.9817 92 1.0000 -0.289498 -7.8777 93 1.0000 -0.282211 -7.6794 94 1.0000 -0.280704 -7.6383 95 1.0000 -0.276658 -7.5282 96 1.0000 -0.271665 -7.3924 97 1.0000 -0.261632 -7.1194 98 1.0000 -0.261024 -7.1028 99 1.0000 -0.240534 -6.5453 100 1.0000 -0.232391 -6.3237 101 0.0000 -0.129950 -3.5361 102 0.0000 -0.015453 -0.4205 103 0.0000 -0.007803 -0.2123 104 0.0000 -0.007380 -0.2008 105 0.0000 0.004621 0.1257 106 0.0000 0.008216 0.2236 107 0.0000 0.020931 0.5695 108 0.0000 0.039011 1.0615 109 0.0000 0.055297 1.5047 110 0.0000 0.056180 1.5287 111 0.0000 0.061112 1.6629 112 0.0000 0.073055 1.9879 113 0.0000 0.106043 2.8856 114 0.0000 0.108676 2.9572 115 0.0000 0.110452 3.0056 116 0.0000 0.118301 3.2191 117 0.0000 0.120886 3.2895 118 0.0000 0.123733 3.3669 119 0.0000 0.123959 3.3731 120 0.0000 0.124109 3.3772 121 0.0000 0.126748 3.4490 122 0.0000 0.127630 3.4730 123 0.0000 0.130349 3.5470 124 0.0000 0.131486 3.5779 125 0.0000 0.146071 3.9748 126 0.0000 0.148058 4.0289 127 0.0000 0.149792 4.0760 128 0.0000 0.153308 4.1717 129 0.0000 0.168657 4.5894 130 0.0000 0.171389 4.6637 131 0.0000 0.172438 4.6923 132 0.0000 0.174576 4.7504 133 0.0000 0.185880 5.0581 134 0.0000 0.190393 5.1809 135 0.0000 0.205867 5.6019 136 0.0000 0.209521 5.7014 137 0.0000 0.214245 5.8299 138 0.0000 0.219263 5.9665 139 0.0000 0.219363 5.9692 140 0.0000 0.235700 6.4137 141 0.0000 0.238801 6.4981 142 0.0000 0.240628 6.5478 143 0.0000 0.242815 6.6073 144 0.0000 0.248905 6.7730 145 0.0000 0.251162 6.8345 146 0.0000 0.255180 6.9438 147 0.0000 0.266754 7.2587 148 0.0000 0.270868 7.3707 149 0.0000 0.288881 7.8609 150 0.0000 0.296522 8.0688 151 0.0000 0.301078 8.1928 152 0.0000 0.303817 8.2673 153 0.0000 0.306619 8.3435 154 0.0000 0.310967 8.4619 155 0.0000 0.327427 8.9097 156 0.0000 0.328416 8.9366 157 0.0000 0.338084 9.1997 158 0.0000 0.338542 9.2122 159 0.0000 0.341190 9.2842 160 0.0000 0.362321 9.8592 161 0.0000 0.367660 10.0045 162 0.0000 0.377493 10.2721 163 0.0000 0.381590 10.3836 164 0.0000 0.384474 10.4621 165 0.0000 0.388098 10.5607 166 0.0000 0.390366 10.6224 167 0.0000 0.396285 10.7835 168 0.0000 0.397772 10.8239 169 0.0000 0.404546 11.0082 170 0.0000 0.411253 11.1908 171 0.0000 0.411862 11.2073 172 0.0000 0.412894 11.2354 173 0.0000 0.414390 11.2761 174 0.0000 0.418006 11.3745 175 0.0000 0.427185 11.6243 176 0.0000 0.428718 11.6660 177 0.0000 0.438868 11.9422 178 0.0000 0.442271 12.0348 179 0.0000 0.445424 12.1206 180 0.0000 0.455495 12.3947 181 0.0000 0.456118 12.4116 182 0.0000 0.459954 12.5160 183 0.0000 0.463027 12.5996 184 0.0000 0.465511 12.6672 185 0.0000 0.467733 12.7277 186 0.0000 0.474802 12.9200 187 0.0000 0.482363 13.1258 188 0.0000 0.485942 13.2232 189 0.0000 0.487799 13.2737 190 0.0000 0.512212 13.9380 191 0.0000 0.516552 14.0561 192 0.0000 0.517465 14.0809 193 0.0000 0.519629 14.1398 194 0.0000 0.526865 14.3367 195 0.0000 0.529638 14.4122 196 0.0000 0.530539 14.4367 197 0.0000 0.543405 14.7868 198 0.0000 0.547768 14.9055 199 0.0000 0.548210 14.9176 200 0.0000 0.559163 15.2156 201 0.0000 0.571894 15.5620 202 0.0000 0.576952 15.6997 203 0.0000 0.577309 15.7094 204 0.0000 0.585499 15.9322 205 0.0000 0.593943 16.1620 206 0.0000 0.612162 16.6578 207 0.0000 0.613995 16.7077 208 0.0000 0.623324 16.9615 209 0.0000 0.628498 17.1023 210 0.0000 0.641241 17.4491 211 0.0000 0.645016 17.5518 212 0.0000 0.657554 17.8930 213 0.0000 0.665867 18.1192 214 0.0000 0.670653 18.2494 215 0.0000 0.676958 18.4210 216 0.0000 0.689682 18.7672 217 0.0000 0.694965 18.9109 218 0.0000 0.706587 19.2272 219 0.0000 0.707718 19.2580 220 0.0000 0.716307 19.4917 221 0.0000 0.722789 19.6681 222 0.0000 0.728641 19.8273 223 0.0000 0.741208 20.1693 224 0.0000 0.742866 20.2144 225 0.0000 0.747837 20.3497 226 0.0000 0.751452 20.4480 227 0.0000 0.755768 20.5655 228 0.0000 0.781762 21.2728 229 0.0000 0.787679 21.4338 230 0.0000 0.788790 21.4641 231 0.0000 0.796538 21.6749 232 0.0000 0.813376 22.1331 233 0.0000 0.814582 22.1659 234 0.0000 0.819446 22.2983 235 0.0000 0.820897 22.3377 236 0.0000 0.825875 22.4732 237 0.0000 0.828927 22.5563 238 0.0000 0.838951 22.8290 239 0.0000 0.868185 23.6245 240 0.0000 0.872130 23.7319 241 0.0000 0.878816 23.9138 242 0.0000 0.879790 23.9403 243 0.0000 0.893972 24.3262 244 0.0000 0.895164 24.3587 245 0.0000 0.911182 24.7945 246 0.0000 0.913699 24.8630 247 0.0000 0.916286 24.9334 248 0.0000 0.922471 25.1017 249 0.0000 0.939911 25.5763 250 0.0000 0.954540 25.9743 251 0.0000 0.957063 26.0430 252 0.0000 0.957971 26.0677 253 0.0000 0.973911 26.5015 254 0.0000 0.975996 26.5582 255 0.0000 0.988005 26.8850 256 0.0000 0.993272 27.0283 257 0.0000 1.002493 27.2792 258 0.0000 1.002846 27.2888 259 0.0000 1.005169 27.3520 260 0.0000 1.017912 27.6988 261 0.0000 1.019655 27.7462 262 0.0000 1.020526 27.7699 263 0.0000 1.024401 27.8754 264 0.0000 1.049168 28.5493 265 0.0000 1.053083 28.6558 266 0.0000 1.054850 28.7039 267 0.0000 1.057787 28.7838 268 0.0000 1.075751 29.2727 269 0.0000 1.092318 29.7235 270 0.0000 1.102223 29.9930 271 0.0000 1.104377 30.0516 272 0.0000 1.104946 30.0671 273 0.0000 1.108249 30.1570 274 0.0000 1.111846 30.2549 275 0.0000 1.137103 30.9422 276 0.0000 1.178503 32.0687 277 0.0000 1.185870 32.2692 278 0.0000 1.188760 32.3478 279 0.0000 1.205723 32.8094 280 0.0000 1.221870 33.2488 281 0.0000 1.228052 33.4170 282 0.0000 1.232572 33.5400 283 0.0000 1.305392 35.5215 284 0.0000 1.309514 35.6337 285 0.0000 1.317177 35.8422 286 0.0000 1.328444 36.1488 287 0.0000 1.328902 36.1613 288 0.0000 1.341184 36.4955 289 0.0000 1.356761 36.9193 290 0.0000 1.363010 37.0894 291 0.0000 1.406876 38.2830 292 0.0000 1.418023 38.5864 293 0.0000 1.436186 39.0806 294 0.0000 1.453699 39.5572 295 0.0000 1.457773 39.6680 296 0.0000 1.459640 39.7188 297 0.0000 1.469541 39.9882 298 0.0000 1.475352 40.1464 299 0.0000 1.493975 40.6531 300 0.0000 1.494747 40.6741 301 0.0000 1.506599 40.9967 302 0.0000 1.510942 41.1148 303 0.0000 1.512539 41.1583 304 0.0000 1.515218 41.2312 305 0.0000 1.518547 41.3218 306 0.0000 1.529063 41.6079 307 0.0000 1.537583 41.8398 308 0.0000 1.546734 42.0888 309 0.0000 1.549273 42.1579 310 0.0000 1.553572 42.2748 311 0.0000 1.555885 42.3378 312 0.0000 1.562325 42.5130 313 0.0000 1.573939 42.8290 314 0.0000 1.574966 42.8570 315 0.0000 1.576204 42.8907 316 0.0000 1.577790 42.9339 317 0.0000 1.582635 43.0657 318 0.0000 1.583651 43.0933 319 0.0000 1.586123 43.1606 320 0.0000 1.589127 43.2423 321 0.0000 1.589991 43.2658 322 0.0000 1.595939 43.4277 323 0.0000 1.610346 43.8198 324 0.0000 1.619629 44.0723 325 0.0000 1.631728 44.4016 326 0.0000 1.637860 44.5684 327 0.0000 1.645830 44.7853 328 0.0000 1.647075 44.8192 329 0.0000 1.659865 45.1672 330 0.0000 1.664437 45.2916 331 0.0000 1.665217 45.3128 332 0.0000 1.723067 46.8870 333 0.0000 1.750023 47.6205 334 0.0000 1.761227 47.9254 335 0.0000 1.776781 48.3487 336 0.0000 1.794213 48.8230 337 0.0000 1.796283 48.8793 338 0.0000 1.810641 49.2700 339 0.0000 1.810807 49.2746 340 0.0000 1.812994 49.3341 341 0.0000 1.824265 49.6408 342 0.0000 1.846446 50.2443 343 0.0000 1.870121 50.8886 344 0.0000 1.874116 50.9973 345 0.0000 1.883310 51.2475 346 0.0000 1.895315 51.5742 347 0.0000 1.908824 51.9417 348 0.0000 1.919918 52.2436 349 0.0000 1.921362 52.2829 350 0.0000 1.946377 52.9636 351 0.0000 1.947864 53.0041 352 0.0000 1.948150 53.0119 353 0.0000 1.954105 53.1739 354 0.0000 1.958534 53.2944 355 0.0000 1.971855 53.6569 356 0.0000 1.979690 53.8701 357 0.0000 2.020091 54.9695 358 0.0000 2.023038 55.0497 359 0.0000 2.027717 55.1770 360 0.0000 2.029894 55.2362 361 0.0000 2.046267 55.6818 362 0.0000 2.057894 55.9982 363 0.0000 2.066730 56.2386 364 0.0000 2.072844 56.4049 365 0.0000 2.074622 56.4533 366 0.0000 2.083676 56.6997 367 0.0000 2.084689 56.7273 368 0.0000 2.098974 57.1160 369 0.0000 2.102951 57.2242 370 0.0000 2.124655 57.8148 371 0.0000 2.128304 57.9141 372 0.0000 2.137946 58.1765 373 0.0000 2.140367 58.2423 374 0.0000 2.154124 58.6167 375 0.0000 2.163910 58.8830 376 0.0000 2.167594 58.9832 377 0.0000 2.194512 59.7157 378 0.0000 2.195019 59.7295 379 0.0000 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22.370866 608.7422 729 0.0000 22.379358 608.9733 730 0.0000 23.407808 636.9588 731 0.0000 23.408862 636.9875 732 0.0000 23.430284 637.5704 733 0.0000 23.475623 638.8042 734 0.0000 43.571111 1185.6302 735 0.0000 43.594450 1186.2653 736 0.0000 43.866375 1193.6647 737 0.0000 43.870301 1193.7716 738 0.0000 43.928660 1195.3596 739 0.0000 44.058516 1198.8932 740 0.0000 44.083303 1199.5677 741 0.0000 44.188056 1202.4181 742 0.0000 44.189866 1202.4674 743 0.0000 44.236424 1203.7343 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -322.845732 -8785.0790 1 1.0000 -322.845467 -8785.0718 2 1.0000 -38.734282 -1054.0134 3 1.0000 -38.717520 -1053.5573 4 1.0000 -33.911997 -922.7923 5 1.0000 -33.911977 -922.7918 6 1.0000 -33.901344 -922.5025 7 1.0000 -33.896302 -922.3653 8 1.0000 -33.893284 -922.2832 9 1.0000 -33.893251 -922.2823 10 1.0000 -19.078587 -519.1547 11 1.0000 -19.078581 -519.1546 12 1.0000 -19.057146 -518.5713 13 1.0000 -19.056951 -518.5660 14 1.0000 -19.056778 -518.5613 15 1.0000 -19.056376 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0.0000 7.227720 196.6763 721 0.0000 7.231384 196.7760 722 0.0000 7.286858 198.2855 723 0.0000 7.298168 198.5933 724 0.0000 7.307878 198.8575 725 0.0000 7.385119 200.9593 726 0.0000 22.366982 608.6365 727 0.0000 22.367964 608.6632 728 0.0000 22.370866 608.7422 729 0.0000 22.379358 608.9733 730 0.0000 23.407809 636.9589 731 0.0000 23.408862 636.9875 732 0.0000 23.430284 637.5705 733 0.0000 23.475623 638.8042 734 0.0000 43.571114 1185.6303 735 0.0000 43.594444 1186.2651 736 0.0000 43.866368 1193.6646 737 0.0000 43.870294 1193.7714 738 0.0000 43.928648 1195.3593 739 0.0000 44.058530 1198.8935 740 0.0000 44.083295 1199.5674 741 0.0000 44.188063 1202.4183 742 0.0000 44.189870 1202.4675 743 0.0000 44.236430 1203.7345 ------------------ MOLECULAR ORBITALS ------------------ 0 1 2 3 4 5 -322.84572 -322.84547 -38.73429 -38.71752 -33.91202 -33.91196 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.997774 -0.007924 0.318852 -0.000234 -0.000004 0.000006 0Cu 2s -0.006740 -0.000059 -1.038011 0.000684 0.000026 -0.000028 0Cu 3s 0.002633 -0.000015 -0.042318 -0.000205 0.000037 -0.000030 0Cu 4s -0.002138 0.000060 0.018137 0.000505 -0.000089 0.000070 0Cu 5s 0.002741 0.000019 -0.019140 -0.000116 0.000550 -0.000361 0Cu 6s -0.000077 -0.000082 0.000511 -0.000519 -0.000780 0.000469 0Cu 1pz -0.000001 0.000001 -0.000096 0.000006 0.383360 0.863196 0Cu 1px 0.000004 -0.000003 0.000258 -0.000018 0.294749 0.189754 0Cu 1py 0.000001 -0.000001 0.000019 -0.000003 -0.864570 0.447445 0Cu 2pz 0.000004 -0.000005 -0.000030 -0.000030 0.009833 0.022146 0Cu 2px -0.000015 0.000015 0.000109 0.000095 0.007567 0.004858 0Cu 2py -0.000006 0.000003 0.000043 0.000018 -0.022166 0.011469 0Cu 3pz -0.000012 0.000015 0.000085 0.000099 -0.002786 -0.006294 0Cu 3px 0.000047 -0.000047 -0.000317 -0.000310 -0.002158 -0.001357 0Cu 3py 0.000020 -0.000009 -0.000133 -0.000058 0.006259 -0.003235 0Cu 1dz2 0.000003 0.000004 -0.000143 0.000023 0.000010 0.000025 0Cu 1dxz 0.000003 0.000005 -0.000187 0.000029 -0.000015 -0.000037 0Cu 1dyz 0.000001 0.000001 -0.000038 0.000006 -0.000020 -0.000001 0Cu 1dx2y2 -0.000005 -0.000007 0.000278 -0.000042 -0.000021 -0.000008 0Cu 1dxy -0.000004 -0.000003 0.000125 -0.000019 0.000044 -0.000026 0Cu 2dz2 -0.000017 -0.000015 0.000162 -0.000097 -0.000027 -0.000078 0Cu 2dxz -0.000019 -0.000019 0.000196 -0.000123 0.000047 0.000116 0Cu 2dyz -0.000005 -0.000004 0.000049 -0.000027 0.000066 0.000012 0Cu 2dx2y2 0.000029 0.000029 -0.000293 0.000181 0.000069 0.000025 0Cu 2dxy 0.000018 0.000013 -0.000159 0.000080 -0.000140 0.000087 0Cu 3dz2 0.000089 0.000051 -0.000631 0.000335 0.000067 0.000193 0Cu 3dxz 0.000109 0.000064 -0.000777 0.000424 -0.000121 -0.000303 0Cu 3dyz 0.000026 0.000015 -0.000183 0.000099 -0.000192 -0.000066 0Cu 3dx2y2 -0.000161 -0.000095 0.001148 -0.000624 -0.000182 -0.000077 0Cu 3dxy -0.000082 -0.000040 0.000574 -0.000267 0.000363 -0.000239 0Cu 4pz 0.000057 -0.000071 -0.000382 -0.000492 0.002592 0.005989 0Cu 4px -0.000230 0.000223 0.001545 0.001542 0.001975 0.001271 0Cu 4py -0.000087 0.000039 0.000587 0.000280 -0.005855 0.002973 0Cu 4dz2 0.000221 -0.000024 -0.001500 -0.000153 0.000552 0.000891 0Cu 4dxz 0.000327 -0.000032 -0.002208 -0.000203 -0.000051 -0.000771 0Cu 4dyz 0.000040 -0.000008 -0.000277 -0.000052 0.000889 0.001756 0Cu 4dx2y2 -0.000549 0.000041 0.003711 0.000260 -0.000795 0.000408 0Cu 4dxy -0.000252 0.000011 0.001720 0.000070 0.000491 0.000619 0Cu 1f0 0.000001 0.000001 -0.000005 0.000005 -0.000036 0.000006 0Cu 1f+1 -0.000001 -0.000001 0.000004 -0.000004 0.000007 0.000028 0Cu 1f-1 -0.000000 -0.000000 0.000002 -0.000001 -0.000024 0.000067 0Cu 1f+2 -0.000001 -0.000001 0.000007 -0.000006 -0.000040 -0.000055 0Cu 1f-2 -0.000001 -0.000000 0.000003 -0.000003 -0.000053 0.000017 0Cu 1f+3 -0.000001 -0.000001 0.000009 -0.000007 0.000044 0.000016 0Cu 1f-3 -0.000001 -0.000001 0.000004 -0.000005 -0.000029 0.000013 1Cu 1s 0.007920 -0.997774 -0.000209 -0.318913 0.000000 -0.000000 1Cu 2s 0.000048 -0.006739 0.000756 1.038117 0.000001 -0.000000 1Cu 3s -0.000057 0.002632 0.000261 0.041706 0.000003 -0.000001 1Cu 4s 0.000094 -0.002136 -0.000524 -0.017677 -0.000010 0.000004 1Cu 5s -0.000027 0.002740 0.000097 0.018445 0.000446 -0.000241 1Cu 6s -0.000079 -0.000078 0.000550 -0.000467 -0.000033 0.000009 1Cu 1pz -0.000001 0.000001 0.000006 -0.000100 -0.000080 -0.000154 1Cu 1px 0.000003 -0.000004 -0.000018 0.000267 -0.000033 -0.000052 1Cu 1py 0.000001 -0.000001 -0.000003 0.000021 0.000158 -0.000080 1Cu 2pz 0.000005 -0.000004 -0.000030 -0.000028 -0.000023 -0.000044 1Cu 2px -0.000015 0.000015 0.000096 0.000103 -0.000011 -0.000014 1Cu 2py -0.000003 0.000006 0.000018 0.000042 0.000045 -0.000023 1Cu 3pz -0.000015 0.000012 0.000098 0.000080 0.000072 0.000146 1Cu 3px 0.000048 -0.000046 -0.000309 -0.000305 0.000037 0.000043 1Cu 3py 0.000009 -0.000020 -0.000058 -0.000130 -0.000148 0.000074 1Cu 1dz2 0.000004 0.000003 -0.000023 0.000007 0.000006 0.000012 1Cu 1dxz 0.000005 0.000004 -0.000029 0.000004 -0.000007 -0.000022 1Cu 1dyz 0.000001 0.000001 -0.000006 0.000003 -0.000011 -0.000003 1Cu 1dx2y2 -0.000007 -0.000006 0.000042 -0.000005 -0.000013 -0.000002 1Cu 1dxy -0.000003 -0.000004 0.000019 -0.000010 0.000021 -0.000014 1Cu 2dz2 -0.000015 -0.000017 0.000096 -0.000096 -0.000027 -0.000049 1Cu 2dxz -0.000019 -0.000020 0.000122 -0.000106 0.000031 0.000094 1Cu 2dyz -0.000004 -0.000006 0.000028 -0.000033 0.000047 0.000015 1Cu 2dx2y2 0.000028 0.000029 -0.000179 0.000159 0.000058 0.000008 1Cu 2dxy 0.000012 0.000018 -0.000079 0.000102 -0.000089 0.000061 1Cu 3dz2 0.000049 0.000091 -0.000329 0.000556 0.000080 0.000141 1Cu 3dxz 0.000063 0.000110 -0.000416 0.000670 -0.000096 -0.000293 1Cu 3dyz 0.000015 0.000028 -0.000097 0.000170 -0.000158 -0.000076 1Cu 3dx2y2 -0.000092 -0.000163 0.000612 -0.000991 -0.000182 -0.000027 1Cu 3dxy -0.000039 -0.000082 0.000262 -0.000503 0.000269 -0.000199 1Cu 4pz 0.000072 -0.000055 -0.000490 -0.000357 -0.000469 -0.000951 1Cu 4px -0.000227 0.000226 0.001536 0.001488 -0.000165 -0.000322 1Cu 4py -0.000041 0.000086 0.000277 0.000577 0.000984 -0.000465 1Cu 4dz2 -0.000026 0.000221 0.000166 0.001424 0.000179 0.000243 1Cu 4dxz -0.000037 0.000328 0.000235 0.002108 -0.000074 -0.000528 1Cu 4dyz -0.000005 0.000034 0.000034 0.000228 -0.000187 -0.000065 1Cu 4dx2y2 0.000050 -0.000551 -0.000307 -0.003555 -0.000328 -0.000044 1Cu 4dxy 0.000016 -0.000254 -0.000096 -0.001674 0.000427 -0.000240 1Cu 1f0 -0.000001 -0.000001 0.000005 -0.000005 0.000007 0.000002 1Cu 1f+1 0.000001 0.000001 -0.000004 0.000004 0.000003 0.000003 1Cu 1f-1 0.000000 0.000000 -0.000001 0.000002 0.000003 -0.000007 1Cu 1f+2 0.000001 0.000001 -0.000006 0.000008 0.000005 0.000002 1Cu 1f-2 0.000000 0.000001 -0.000002 0.000003 0.000002 -0.000002 1Cu 1f+3 0.000001 0.000002 -0.000007 0.000009 -0.000000 -0.000002 1Cu 1f-3 0.000001 0.000001 -0.000004 0.000004 -0.000003 0.000003 2C 1s 0.000000 0.000000 -0.000001 0.000001 -0.000001 -0.000002 2C 2s -0.000001 -0.000000 0.000004 -0.000002 0.000003 0.000006 2C 3s -0.000023 -0.000030 0.000175 -0.000210 -0.000078 0.000395 2C 4s 0.000165 0.000196 -0.001223 0.001373 0.000394 -0.002390 2C 5s 0.000181 0.000124 -0.001047 0.000574 -0.001109 0.002726 2C 1pz -0.000001 -0.000001 0.000006 -0.000006 0.000001 0.000039 2C 1px 0.000002 -0.000000 -0.000014 -0.000002 -0.000003 -0.000004 2C 1py -0.000003 -0.000003 0.000019 -0.000023 -0.000013 0.000013 2C 2pz 0.000060 0.000080 -0.000456 0.000572 0.000165 -0.001150 2C 2px 0.000005 0.000003 -0.000053 0.000025 0.000112 -0.000316 2C 2py 0.000067 0.000073 -0.000488 0.000504 0.000159 -0.000711 2C 3pz 0.000074 0.000066 -0.000475 0.000386 -0.000197 0.000295 2C 3px 0.000035 0.000034 -0.000238 0.000220 -0.000271 0.000401 2C 3py -0.000009 -0.000010 0.000091 -0.000098 0.000077 0.000445 2C 1dz2 0.000001 0.000004 -0.000005 0.000025 0.000016 -0.000007 2C 1dxz 0.000003 -0.000002 -0.000017 -0.000011 0.000008 -0.000031 2C 1dyz 0.000005 0.000005 -0.000035 0.000031 -0.000001 -0.000043 2C 1dx2y2 0.000001 -0.000001 -0.000005 -0.000005 0.000018 0.000004 2C 1dxy 0.000003 0.000001 -0.000017 0.000007 0.000005 -0.000016 2C 2dz2 0.000025 0.000023 -0.000179 0.000164 0.000001 -0.000344 2C 2dxz 0.000017 0.000025 -0.000121 0.000165 -0.000017 -0.000020 2C 2dyz 0.000004 0.000016 -0.000046 0.000127 0.000131 -0.000401 2C 2dx2y2 -0.000021 -0.000014 0.000142 -0.000095 -0.000078 0.000076 2C 2dxy -0.000002 -0.000006 0.000008 -0.000029 -0.000019 -0.000017 2C 1f0 0.000002 0.000002 -0.000015 0.000012 -0.000000 -0.000037 2C 1f+1 0.000001 0.000003 -0.000010 0.000018 -0.000002 -0.000000 2C 1f-1 0.000007 0.000007 -0.000051 0.000049 0.000012 -0.000084 2C 1f+2 -0.000002 -0.000003 0.000013 -0.000021 -0.000016 0.000040 2C 1f-2 0.000002 0.000004 -0.000017 0.000027 0.000004 -0.000019 2C 1f+3 0.000001 0.000000 -0.000005 0.000004 0.000006 -0.000001 2C 1f-3 0.000001 -0.000000 -0.000006 -0.000002 0.000007 -0.000013 3C 1s 0.000000 0.000000 -0.000001 0.000002 -0.000002 0.000000 3C 2s -0.000000 -0.000001 0.000002 -0.000006 0.000008 -0.000001 3C 3s -0.000028 -0.000023 0.000208 -0.000172 0.000415 0.000077 3C 4s 0.000189 0.000174 -0.001377 0.001236 -0.002558 -0.000439 3C 5s 0.000083 0.000169 -0.000357 0.000924 0.004431 0.001636 3C 1pz -0.000003 -0.000002 0.000021 -0.000017 0.000020 0.000006 3C 1px -0.000001 -0.000003 0.000005 -0.000016 -0.000003 0.000010 3C 1py 0.000001 -0.000000 -0.000007 0.000001 -0.000036 0.000001 3C 2pz 0.000060 0.000063 -0.000430 0.000435 -0.000719 -0.000098 3C 2px 0.000044 0.000036 -0.000323 0.000246 -0.000487 -0.000159 3C 2py -0.000074 -0.000066 0.000541 -0.000482 0.001312 0.000237 3C 3pz -0.000012 -0.000006 0.000113 -0.000065 0.000581 -0.000149 3C 3px -0.000005 -0.000006 0.000057 -0.000051 0.000659 0.000225 3C 3py -0.000061 -0.000074 0.000380 -0.000449 -0.000727 -0.000415 3C 1dz2 -0.000002 -0.000002 0.000014 -0.000013 0.000007 0.000019 3C 1dxz 0.000001 0.000000 -0.000004 0.000002 -0.000020 0.000014 3C 1dyz -0.000004 -0.000006 0.000027 -0.000037 0.000031 -0.000000 3C 1dx2y2 -0.000001 -0.000002 0.000005 -0.000016 0.000016 0.000012 3C 1dxy -0.000005 0.000000 0.000031 0.000001 0.000047 0.000008 3C 2dz2 -0.000003 0.000005 0.000027 0.000026 0.000121 -0.000065 3C 2dxz 0.000015 0.000008 -0.000106 0.000058 -0.000091 -0.000060 3C 2dyz -0.000011 -0.000002 0.000087 -0.000033 0.000455 0.000144 3C 2dx2y2 -0.000033 -0.000034 0.000232 -0.000227 0.000334 0.000022 3C 2dxy -0.000009 -0.000017 0.000077 -0.000120 0.000169 0.000043 3C 1f0 -0.000005 -0.000004 0.000034 -0.000026 0.000057 0.000009 3C 1f+1 0.000000 -0.000000 -0.000001 -0.000002 -0.000003 -0.000007 3C 1f-1 0.000000 0.000002 -0.000001 0.000010 0.000009 0.000009 3C 1f+2 -0.000006 -0.000005 0.000039 -0.000035 0.000074 0.000010 3C 1f-2 -0.000002 -0.000004 0.000018 -0.000026 0.000035 0.000016 3C 1f+3 0.000004 0.000004 -0.000030 0.000027 -0.000033 -0.000003 3C 1f-3 -0.000003 -0.000002 0.000020 -0.000011 0.000032 0.000004 4C 1s -0.000000 -0.000000 0.000001 -0.000001 0.000001 -0.000010 4C 2s 0.000001 0.000001 -0.000004 0.000002 -0.000003 0.000040 4C 3s -0.000006 -0.000000 -0.000015 0.000065 0.000161 -0.000893 4C 4s 0.000072 0.000056 -0.000265 0.000082 -0.000844 0.003520 4C 5s -0.000211 -0.000185 0.001394 -0.001163 -0.000474 -0.001200 4C 1pz -0.000007 -0.000013 0.000048 -0.000082 -0.000013 0.000054 4C 1px -0.000010 0.000006 0.000068 0.000037 -0.000002 0.000029 4C 1py -0.000007 -0.000004 0.000048 -0.000026 -0.000001 0.000043 4C 2pz 0.000062 0.000195 -0.000471 0.001263 0.000133 -0.000669 4C 2px 0.000210 -0.000150 -0.001368 -0.000916 0.000037 -0.001105 4C 2py 0.000114 0.000051 -0.000779 0.000351 0.000056 -0.000806 4C 3pz 0.000290 0.000162 -0.001883 0.000900 -0.000451 0.001249 4C 3px -0.000147 0.000197 0.001036 0.001268 -0.000028 -0.000439 4C 3py 0.000141 0.000196 -0.000900 0.001184 -0.001067 0.000405 4C 1dz2 -0.000001 -0.000001 0.000006 -0.000001 0.000005 -0.000011 4C 1dxz -0.000002 -0.000003 0.000015 -0.000017 -0.000013 -0.000041 4C 1dyz 0.000000 0.000001 -0.000005 0.000010 -0.000000 -0.000051 4C 1dx2y2 0.000004 0.000004 -0.000025 0.000022 -0.000018 0.000018 4C 1dxy 0.000003 0.000001 -0.000019 0.000007 0.000018 -0.000024 4C 2dz2 -0.000065 0.000016 0.000450 0.000094 -0.000090 0.000500 4C 2dxz 0.000063 -0.000082 -0.000439 -0.000515 0.000126 -0.000450 4C 2dyz -0.000029 -0.000037 0.000227 -0.000276 -0.000080 0.000727 4C 2dx2y2 0.000018 0.000009 -0.000102 0.000038 -0.000009 0.000165 4C 2dxy 0.000050 -0.000054 -0.000319 -0.000373 -0.000125 -0.000001 4C 1f0 0.000004 0.000003 -0.000027 0.000030 0.000001 0.000011 4C 1f+1 0.000007 0.000004 -0.000052 0.000030 0.000059 -0.000155 4C 1f-1 0.000003 0.000014 -0.000020 0.000090 0.000019 -0.000037 4C 1f+2 -0.000016 -0.000001 0.000104 -0.000018 0.000001 0.000075 4C 1f-2 0.000009 -0.000004 -0.000062 -0.000030 -0.000007 -0.000113 4C 1f+3 -0.000006 0.000006 0.000037 0.000028 -0.000004 -0.000044 4C 1f-3 -0.000005 0.000013 0.000026 0.000085 -0.000006 -0.000072 5C 1s -0.000000 -0.000000 0.000001 -0.000001 -0.000010 -0.000001 5C 2s 0.000001 0.000001 -0.000003 0.000002 0.000043 0.000005 5C 3s 0.000008 -0.000006 -0.000104 0.000028 -0.001146 -0.000182 5C 4s 0.000003 0.000083 0.000178 0.000248 0.004911 0.000903 5C 5s -0.000235 -0.000262 0.001545 -0.001683 -0.000105 0.000710 5C 1pz -0.000003 -0.000009 0.000023 -0.000055 0.000031 0.000005 5C 1px -0.000011 0.000005 0.000072 0.000028 0.000020 0.000000 5C 1py 0.000007 0.000011 -0.000050 0.000071 -0.000057 -0.000012 5C 2pz 0.000025 0.000139 -0.000200 0.000893 -0.000386 -0.000092 5C 2px 0.000198 -0.000137 -0.001306 -0.000824 -0.000529 -0.000027 5C 2py -0.000087 -0.000166 0.000633 -0.001079 0.000789 0.000166 5C 3pz 0.000165 0.000063 -0.001068 0.000348 0.001561 0.001299 5C 3px -0.000122 0.000273 0.000881 0.001759 0.000990 0.000858 5C 3py -0.000196 -0.000149 0.001225 -0.000858 -0.002943 -0.000928 5C 1dz2 -0.000001 -0.000002 0.000009 -0.000014 0.000005 0.000006 5C 1dxz -0.000002 -0.000003 0.000011 -0.000013 -0.000039 -0.000021 5C 1dyz -0.000002 -0.000003 0.000018 -0.000022 0.000046 0.000015 5C 1dx2y2 0.000003 0.000004 -0.000018 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-0.000402 0.000590 0.000116 34O 2py -0.000002 -0.000007 0.000012 -0.000047 0.000013 0.000078 34O 3pz -0.000003 0.000293 0.000016 0.001907 -0.000350 -0.000089 34O 3px 0.000010 0.000169 -0.000084 0.001183 0.000761 0.000114 34O 3py 0.000007 -0.000432 -0.000041 -0.002841 0.000297 -0.000062 34O 1dz2 -0.000001 -0.000004 0.000007 -0.000022 -0.000001 0.000017 34O 1dxz 0.000003 0.000005 -0.000016 0.000024 0.000012 0.000004 34O 1dyz 0.000002 -0.000015 -0.000014 -0.000084 0.000027 -0.000002 34O 1dx2y2 0.000002 -0.000007 -0.000015 -0.000039 0.000010 0.000010 34O 1dxy -0.000004 -0.000010 0.000028 -0.000052 -0.000012 -0.000004 34O 2dz2 -0.000003 0.000018 0.000021 0.000106 -0.000073 -0.000068 34O 2dxz -0.000011 -0.000018 0.000074 -0.000101 -0.000098 -0.000005 34O 2dyz -0.000005 0.000055 0.000033 0.000331 -0.000096 0.000003 34O 2dx2y2 0.000005 0.000020 -0.000037 0.000126 0.000101 -0.000004 34O 2dxy 0.000010 0.000039 -0.000070 0.000229 0.000034 0.000022 34O 1f0 0.000001 -0.000005 -0.000004 -0.000032 0.000012 -0.000002 34O 1f+1 -0.000000 0.000001 0.000003 0.000005 -0.000007 0.000001 34O 1f-1 0.000001 -0.000001 -0.000006 -0.000002 -0.000001 -0.000009 34O 1f+2 0.000001 -0.000004 -0.000004 -0.000020 -0.000014 0.000003 34O 1f-2 -0.000002 -0.000006 0.000009 -0.000036 0.000000 -0.000006 34O 1f+3 0.000001 0.000007 -0.000003 0.000041 -0.000016 -0.000008 34O 1f-3 0.000001 -0.000001 -0.000007 -0.000003 -0.000011 -0.000000 35O 1s -0.000001 -0.000000 0.000004 -0.000001 0.000000 -0.000002 35O 2s 0.000004 0.000001 -0.000021 0.000006 -0.000000 0.000009 35O 3s -0.000032 -0.000013 0.000215 -0.000105 0.000009 -0.000118 35O 4s 0.000130 0.000177 -0.000889 0.001199 -0.000013 0.000243 35O 5s -0.000073 -0.001048 0.000480 -0.006725 -0.000451 0.003227 35O 1pz 0.000002 -0.000012 -0.000016 -0.000069 -0.000020 0.000031 35O 1px -0.000005 0.000009 0.000031 0.000055 -0.000002 -0.000061 35O 1py -0.000000 -0.000005 0.000003 -0.000026 0.000027 0.000003 35O 2pz -0.000005 0.000008 0.000036 0.000054 0.000072 -0.000079 35O 2px 0.000053 -0.000080 -0.000364 -0.000490 -0.000047 0.000579 35O 2py 0.000018 -0.000023 -0.000125 -0.000135 -0.000128 0.000145 35O 3pz 0.000001 0.000473 -0.000007 0.003107 0.000010 -0.000632 35O 3px 0.000014 0.000038 -0.000110 0.000336 -0.000165 0.000854 35O 3py 0.000007 0.000291 -0.000054 0.001941 0.000073 -0.000043 35O 1dz2 -0.000002 0.000010 0.000015 0.000052 0.000019 -0.000018 35O 1dxz 0.000005 0.000005 -0.000030 0.000026 0.000000 0.000023 35O 1dyz -0.000000 0.000018 0.000001 0.000101 -0.000006 -0.000022 35O 1dx2y2 -0.000000 -0.000003 0.000002 -0.000017 0.000008 -0.000002 35O 1dxy 0.000003 0.000006 -0.000019 0.000032 0.000004 0.000011 35O 2dz2 -0.000001 -0.000028 0.000008 -0.000168 -0.000044 -0.000015 35O 2dxz -0.000014 -0.000021 0.000094 -0.000122 0.000015 -0.000112 35O 2dyz -0.000000 -0.000068 0.000006 -0.000406 0.000021 0.000072 35O 2dx2y2 0.000010 0.000006 -0.000070 0.000034 -0.000033 0.000129 35O 2dxy -0.000001 -0.000030 0.000006 -0.000175 -0.000039 0.000045 35O 1f0 -0.000001 -0.000000 0.000003 -0.000002 0.000003 0.000014 35O 1f+1 0.000001 0.000005 -0.000005 0.000030 0.000007 -0.000012 35O 1f-1 -0.000001 0.000008 0.000005 0.000048 0.000004 -0.000004 35O 1f+2 -0.000000 -0.000005 0.000003 -0.000025 0.000010 -0.000010 35O 1f-2 0.000002 0.000005 -0.000010 0.000029 0.000004 -0.000011 35O 1f+3 -0.000000 0.000003 0.000002 0.000017 -0.000003 -0.000020 35O 1f-3 -0.000001 0.000002 0.000004 0.000014 0.000001 -0.000009 6 7 8 9 10 11 -33.90135 -33.89630 -33.89328 -33.89325 -19.07861 -19.07856 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000102 0.000011 -0.000000 0.000000 -0.000002 0.000001 0Cu 2s -0.000287 0.000032 -0.000001 0.000000 -0.000007 0.000006 0Cu 3s 0.000141 0.000198 -0.000005 0.000002 -0.000041 0.000029 0Cu 4s -0.000299 -0.000479 0.000015 -0.000006 0.000114 -0.000088 0Cu 5s 0.000936 0.000598 -0.000461 0.000160 0.002264 0.001683 0Cu 6s -0.002993 -0.000510 0.000038 -0.000008 -0.000611 0.000001 0Cu 1pz 0.298777 -0.000058 0.000070 0.000176 -0.000001 -0.000002 0Cu 1px -0.926636 0.000161 0.000006 0.000072 0.000002 0.000005 0Cu 1py -0.183432 -0.000001 -0.000189 0.000064 0.000001 -0.000001 0Cu 2pz 0.007577 0.000007 -0.000012 -0.000035 0.000002 0.000008 0Cu 2px -0.023477 -0.000018 -0.000007 -0.000011 -0.000010 -0.000021 0Cu 2py -0.004633 0.000002 0.000036 -0.000012 -0.000004 0.000004 0Cu 3pz -0.002227 -0.000049 0.000046 0.000141 -0.000007 -0.000034 0Cu 3px 0.006843 0.000144 0.000026 0.000045 0.000031 0.000092 0Cu 3py 0.001307 0.000010 -0.000144 0.000048 0.000013 -0.000007 0Cu 1dz2 -0.000015 -0.000010 -0.000004 -0.000012 -0.000003 -0.000005 0Cu 1dxz -0.000018 -0.000013 0.000004 0.000021 -0.000002 -0.000007 0Cu 1dyz -0.000005 -0.000002 0.000010 0.000004 -0.000001 -0.000001 0Cu 1dx2y2 0.000029 0.000020 0.000012 0.000004 0.000003 0.000010 0Cu 1dxy 0.000015 0.000008 -0.000021 0.000010 0.000003 0.000004 0Cu 2dz2 0.000011 0.000054 0.000018 0.000049 0.000014 0.000019 0Cu 2dxz -0.000000 0.000073 -0.000017 -0.000090 0.000011 0.000029 0Cu 2dyz 0.000007 0.000014 -0.000041 -0.000020 0.000006 0.000003 0Cu 2dx2y2 -0.000011 -0.000110 -0.000051 -0.000016 -0.000015 -0.000039 0Cu 2dxy -0.000025 -0.000045 0.000091 -0.000045 -0.000015 -0.000013 0Cu 3dz2 -0.000047 -0.000280 -0.000052 -0.000145 -0.000097 0.000085 0Cu 3dxz -0.000020 -0.000379 0.000053 0.000280 -0.000099 0.000126 0Cu 3dyz -0.000021 -0.000071 0.000135 0.000091 -0.000040 0.000026 0Cu 3dx2y2 0.000060 0.000568 0.000157 0.000055 0.000143 -0.000194 0Cu 3dxy 0.000067 0.000233 -0.000279 0.000149 0.000090 -0.000071 0Cu 4pz 0.002307 0.000424 -0.000309 -0.000940 0.000286 0.000460 0Cu 4px -0.006702 -0.001239 -0.000092 -0.000332 -0.000932 -0.001434 0Cu 4py -0.000988 -0.000121 0.000977 -0.000292 -0.000209 -0.000235 0Cu 4dz2 0.000402 -0.000631 -0.000129 -0.000253 -0.000551 0.002682 0Cu 4dxz 0.000802 -0.000967 0.000012 0.000493 -0.000721 0.003561 0Cu 4dyz -0.000042 -0.000091 0.000170 0.000085 -0.000150 0.000702 0Cu 4dx2y2 -0.000940 0.001474 0.000284 0.000098 0.001113 -0.004938 0Cu 4dxy 0.000456 0.000467 -0.000439 0.000170 0.000504 -0.001569 0Cu 1f0 0.000015 -0.000008 0.000006 0.000003 0.000000 -0.000007 0Cu 1f+1 -0.000012 0.000007 0.000002 0.000004 0.000000 0.000005 0Cu 1f-1 -0.000001 0.000002 0.000004 -0.000006 0.000000 0.000000 0Cu 1f+2 -0.000018 0.000011 0.000004 0.000003 -0.000000 0.000009 0Cu 1f-2 -0.000007 0.000005 0.000002 -0.000002 -0.000000 0.000002 0Cu 1f+3 -0.000021 0.000013 -0.000000 -0.000002 -0.000001 0.000011 0Cu 1f-3 -0.000016 0.000009 -0.000003 0.000003 -0.000000 0.000004 1Cu 1s -0.000011 -0.000104 0.000006 -0.000006 0.000001 -0.000002 1Cu 2s -0.000032 0.000295 -0.000032 0.000028 0.000006 -0.000007 1Cu 3s -0.000201 -0.000133 -0.000038 0.000023 0.000031 -0.000040 1Cu 4s 0.000486 0.000289 0.000090 -0.000051 -0.000094 0.000111 1Cu 5s -0.000609 -0.000914 -0.000558 0.000252 0.001591 0.002325 1Cu 6s 0.000515 0.002951 0.000763 -0.000299 0.000031 -0.000609 1Cu 1pz 0.000058 0.292741 0.250591 0.912834 0.000002 0.000001 1Cu 1px -0.000159 -0.925939 0.274182 0.221705 -0.000005 -0.000002 1Cu 1py 0.000021 -0.196521 -0.918587 0.315198 0.000001 -0.000001 1Cu 2pz 0.000009 0.007376 0.006264 0.022832 -0.000008 -0.000003 1Cu 2px -0.000026 -0.023308 0.006863 0.005536 0.000020 0.000011 1Cu 2py 0.000002 -0.004932 -0.022958 0.007877 -0.000004 0.000004 1Cu 3pz -0.000050 -0.002157 -0.001738 -0.006367 0.000034 0.000008 1Cu 3px 0.000149 0.006747 -0.001925 -0.001519 -0.000091 -0.000035 1Cu 3py 0.000012 0.001382 0.006360 -0.002179 0.000007 -0.000013 1Cu 1dz2 0.000010 0.000015 -0.000007 -0.000025 -0.000005 -0.000003 1Cu 1dxz 0.000013 0.000016 0.000008 0.000038 -0.000007 -0.000002 1Cu 1dyz 0.000003 0.000005 0.000019 0.000004 -0.000001 -0.000001 1Cu 1dx2y2 -0.000020 -0.000026 0.000020 0.000010 0.000010 0.000003 1Cu 1dxy -0.000008 -0.000015 -0.000046 0.000019 0.000003 0.000003 1Cu 2dz2 -0.000055 -0.000013 0.000015 0.000076 0.000018 0.000014 1Cu 2dxz -0.000074 0.000002 -0.000028 -0.000114 0.000028 0.000012 1Cu 2dyz -0.000015 -0.000009 -0.000060 -0.000021 0.000003 0.000006 1Cu 2dx2y2 0.000111 0.000011 -0.000062 -0.000033 -0.000038 -0.000016 1Cu 2dxy 0.000047 0.000026 0.000142 -0.000061 -0.000013 -0.000016 1Cu 3dz2 0.000286 0.000054 -0.000040 -0.000187 0.000090 -0.000092 1Cu 3dxz 0.000383 0.000017 0.000071 0.000294 0.000131 -0.000094 1Cu 3dyz 0.000076 0.000030 0.000168 0.000090 0.000029 -0.000035 1Cu 3dx2y2 -0.000576 -0.000060 0.000161 0.000097 -0.000201 0.000135 1Cu 3dxy -0.000240 -0.000068 -0.000369 0.000170 -0.000074 0.000089 1Cu 4pz 0.000425 0.002243 0.001569 0.005925 -0.000447 -0.000306 1Cu 4px -0.001263 -0.006585 0.001722 0.001377 0.001393 0.000992 1Cu 4py -0.000134 -0.001062 -0.005821 0.001944 0.000225 0.000218 1Cu 4dz2 0.000637 -0.000384 -0.000377 -0.000906 0.002728 -0.000438 1Cu 4dxz 0.000978 -0.000796 -0.000066 0.000708 0.003596 -0.000568 1Cu 4dyz 0.000082 0.000045 -0.000553 -0.001757 0.000781 -0.000130 1Cu 4dx2y2 -0.001495 0.000925 0.000802 -0.000241 -0.004978 0.000898 1Cu 4dxy -0.000486 -0.000443 -0.000349 -0.000644 -0.001574 0.000436 1Cu 1f0 -0.000009 0.000004 0.000063 0.000026 0.000007 0.000000 1Cu 1f+1 0.000008 -0.000003 0.000016 0.000024 -0.000005 -0.000000 1Cu 1f-1 0.000002 0.000002 0.000041 -0.000079 -0.000000 -0.000000 1Cu 1f+2 0.000011 -0.000003 0.000048 0.000040 -0.000009 0.000000 1Cu 1f-2 0.000005 -0.000001 0.000038 -0.000017 -0.000002 -0.000000 1Cu 1f+3 0.000013 -0.000004 -0.000015 -0.000024 -0.000011 0.000000 1Cu 1f-3 0.000009 -0.000005 -0.000021 0.000017 -0.000004 -0.000000 2C 1s 0.000002 -0.000002 -0.000001 -0.000003 -0.000000 -0.000000 2C 2s -0.000008 0.000007 0.000003 0.000009 0.000002 0.000002 2C 3s -0.000303 0.000300 -0.000169 0.000371 0.000027 -0.000003 2C 4s 0.002032 -0.002000 0.000937 -0.002323 -0.000263 -0.000189 2C 5s -0.001246 0.000326 -0.001217 0.004304 0.000702 0.000094 2C 1pz -0.000031 0.000032 -0.000014 0.000026 -0.000010 0.000001 2C 1px -0.000006 0.000010 0.000001 0.000019 0.000012 -0.000011 2C 1py -0.000015 0.000018 -0.000013 0.000017 0.000000 -0.000003 2C 2pz 0.001209 -0.001148 0.000526 -0.001208 -0.000066 -0.000210 2C 2px 0.000187 -0.000299 0.000035 -0.000248 -0.000045 0.000037 2C 2py 0.000692 -0.000713 0.000267 -0.000734 -0.000100 -0.000143 2C 3pz -0.000103 -0.000039 -0.000435 0.000840 0.000382 -0.000003 2C 3px -0.000223 -0.000108 0.000142 -0.000081 -0.000468 0.000469 2C 3py -0.000013 -0.000150 0.000169 0.000703 -0.000034 0.000093 2C 1dz2 0.000025 -0.000016 0.000030 -0.000034 -0.000016 0.000003 2C 1dxz 0.000004 -0.000016 -0.000000 0.000007 0.000016 -0.000018 2C 1dyz 0.000028 -0.000028 0.000007 -0.000039 -0.000003 -0.000008 2C 1dx2y2 -0.000014 0.000012 0.000007 0.000020 0.000008 0.000003 2C 1dxy -0.000003 -0.000009 0.000009 -0.000001 0.000008 -0.000006 2C 2dz2 0.000319 -0.000242 0.000024 -0.000264 0.000051 -0.000105 2C 2dxz 0.000031 -0.000172 0.000058 -0.000189 -0.000132 0.000056 2C 2dyz 0.000449 -0.000408 0.000211 -0.000426 -0.000014 -0.000055 2C 2dx2y2 -0.000100 0.000110 -0.000093 0.000054 0.000025 0.000040 2C 2dxy 0.000025 -0.000143 0.000073 -0.000143 -0.000089 0.000062 2C 1f0 0.000047 0.000000 -0.000007 -0.000006 0.000009 -0.000014 2C 1f+1 0.000006 -0.000050 0.000015 -0.000027 -0.000016 0.000000 2C 1f-1 0.000071 -0.000056 0.000028 -0.000079 -0.000003 -0.000001 2C 1f+2 -0.000051 0.000029 -0.000017 0.000029 -0.000003 0.000010 2C 1f-2 -0.000003 -0.000050 0.000012 -0.000047 -0.000013 0.000013 2C 1f+3 -0.000013 -0.000010 0.000003 -0.000012 -0.000003 0.000002 2C 1f-3 0.000025 -0.000017 0.000005 0.000001 -0.000004 -0.000002 3C 1s 0.000002 -0.000002 -0.000002 0.000001 -0.000001 -0.000001 3C 2s -0.000007 0.000008 0.000007 -0.000003 0.000003 0.000003 3C 3s -0.000315 0.000295 0.000357 0.000160 -0.000002 0.000022 3C 4s 0.002089 -0.001985 -0.002177 -0.000883 -0.000202 -0.000262 3C 5s -0.000344 0.001185 0.002792 0.000641 0.000302 0.000771 3C 1pz -0.000017 0.000010 0.000008 0.000016 -0.000004 0.000000 3C 1px -0.000009 0.000013 0.000020 0.000003 0.000009 -0.000014 3C 1py 0.000034 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0.000002 -0.000001 34O 1f-3 -0.000002 0.000028 0.000034 0.000001 -0.000004 0.000005 35O 1s -0.000001 -0.000000 0.000001 -0.000001 -0.000042 0.000002 35O 2s 0.000005 0.000002 -0.000007 0.000007 -0.000030 0.000002 35O 3s -0.000011 -0.000035 0.000044 0.000007 -0.000258 0.000013 35O 4s -0.000182 0.000022 -0.000199 0.000202 0.000838 -0.000039 35O 5s -0.000113 0.002352 0.000527 -0.001653 -0.000379 0.000318 35O 1pz 0.000033 0.000028 0.000015 0.000009 0.000010 -0.000015 35O 1px -0.000017 -0.000031 -0.000001 0.000019 0.000026 0.000005 35O 1py 0.000014 0.000003 -0.000029 -0.000003 0.000024 -0.000010 35O 2pz -0.000173 -0.000074 -0.000091 0.000152 -0.000043 0.000103 35O 2px -0.000025 0.000178 -0.000030 0.000036 0.000018 0.000013 35O 2py -0.000117 0.000035 0.000018 0.000158 -0.000057 0.000078 35O 3pz 0.000127 0.000572 -0.000738 0.000991 0.000977 -0.000615 35O 3px 0.000108 0.001970 -0.000633 -0.000209 0.000927 0.000139 35O 3py 0.000095 0.001008 0.000105 0.000748 0.001169 -0.000344 35O 1dz2 -0.000012 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0.000004 0.000007 0.000013 0.000002 0.000003 35O 1f-3 -0.000005 -0.000019 0.000009 0.000002 -0.000006 0.000001 12 13 14 15 16 17 -19.05696 -19.05689 -19.05674 -19.05642 -19.05429 -19.05411 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000001 0.000001 -0.000001 0.000000 -0.000003 -0.000003 0Cu 2s -0.000007 0.000007 -0.000008 0.000006 -0.000010 -0.000010 0Cu 3s -0.000019 0.000022 -0.000025 0.000013 -0.000062 -0.000059 0Cu 4s 0.000054 -0.000062 0.000069 -0.000039 0.000151 0.000145 0Cu 5s 0.000411 -0.000292 0.000274 -0.000544 -0.001015 -0.000916 0Cu 6s -0.000216 -0.000109 0.000030 0.000345 -0.000169 -0.000051 0Cu 1pz -0.000006 -0.000003 -0.000001 -0.000004 -0.000003 0.000004 0Cu 1px -0.000001 0.000000 -0.000002 -0.000002 -0.000002 -0.000002 0Cu 1py -0.000004 -0.000003 0.000005 0.000005 -0.000002 0.000001 0Cu 2pz 0.000018 0.000005 -0.000001 0.000014 0.000014 -0.000016 0Cu 2px 0.000005 -0.000005 0.000005 0.000005 0.000011 0.000007 0Cu 2py 0.000011 0.000010 -0.000013 -0.000014 0.000009 -0.000005 0Cu 3pz 0.000015 0.000050 0.000047 0.000001 -0.000046 0.000044 0Cu 3px -0.000006 0.000030 0.000007 0.000015 -0.000021 -0.000011 0Cu 3py 0.000014 0.000017 -0.000027 -0.000025 -0.000023 0.000015 0Cu 1dz2 -0.000007 0.000005 0.000002 -0.000004 -0.000004 -0.000008 0Cu 1dxz 0.000002 0.000002 -0.000004 0.000006 -0.000003 0.000002 0Cu 1dyz -0.000008 0.000008 0.000009 -0.000005 -0.000011 -0.000010 0Cu 1dx2y2 0.000002 -0.000004 0.000005 -0.000002 0.000001 0.000002 0Cu 1dxy 0.000001 0.000005 0.000001 -0.000005 -0.000006 -0.000001 0Cu 2dz2 0.000061 -0.000047 -0.000014 0.000026 0.000023 0.000032 0Cu 2dxz -0.000005 -0.000024 0.000029 -0.000043 0.000012 0.000000 0Cu 2dyz 0.000085 -0.000086 -0.000085 0.000067 0.000048 0.000044 0Cu 2dx2y2 -0.000023 0.000028 -0.000052 0.000031 -0.000008 -0.000011 0Cu 2dxy 0.000005 -0.000036 -0.000028 0.000057 0.000019 0.000006 0Cu 3dz2 -0.000104 0.000056 0.000004 -0.000051 -0.000171 -0.000146 0Cu 3dxz 0.000043 0.000059 -0.000037 0.000090 -0.000046 -0.000090 0Cu 3dyz -0.000104 0.000109 0.000124 -0.000064 -0.000259 -0.000225 0Cu 3dx2y2 0.000040 -0.000052 0.000096 -0.000025 0.000093 0.000101 0Cu 3dxy 0.000027 0.000074 0.000004 -0.000101 -0.000032 -0.000051 0Cu 4pz 0.000957 0.000850 0.000409 0.000658 0.000750 -0.000664 0Cu 4px 0.000280 -0.000017 0.000468 0.000295 0.000078 -0.000197 0Cu 4py 0.000708 0.000639 -0.000886 -0.000947 0.000426 -0.000403 0Cu 4dz2 0.000549 -0.001008 -0.000490 0.000001 0.000294 0.000106 0Cu 4dxz 0.000664 0.000118 0.000679 -0.000437 -0.000164 0.000022 0Cu 4dyz 0.001096 -0.001735 -0.001394 0.001242 0.000734 0.000598 0Cu 4dx2y2 -0.000487 0.000315 -0.000531 0.001100 0.000109 0.000164 0Cu 4dxy 0.000545 -0.000337 -0.000920 0.000372 0.000281 0.000340 0Cu 1f0 -0.000003 0.000003 0.000002 0.000003 0.000001 -0.000002 0Cu 1f+1 0.000002 -0.000003 0.000001 -0.000000 0.000003 -0.000003 0Cu 1f-1 -0.000005 -0.000002 0.000002 -0.000001 0.000007 -0.000006 0Cu 1f+2 0.000003 0.000001 0.000005 -0.000000 -0.000004 0.000006 0Cu 1f-2 0.000002 -0.000005 -0.000000 0.000004 0.000002 -0.000002 0Cu 1f+3 0.000002 -0.000003 0.000001 -0.000005 0.000002 0.000000 0Cu 1f-3 -0.000000 0.000000 0.000004 -0.000002 0.000003 -0.000001 1Cu 1s 0.000003 -0.000003 0.000003 -0.000003 0.000000 0.000001 1Cu 2s 0.000010 -0.000010 0.000010 -0.000010 0.000006 0.000007 1Cu 3s 0.000064 -0.000061 0.000060 -0.000065 0.000015 0.000018 1Cu 4s -0.000155 0.000148 -0.000146 0.000157 -0.000044 -0.000051 1Cu 5s 0.001042 -0.000932 0.000953 -0.001143 -0.000445 -0.000332 1Cu 6s 0.000176 -0.000052 0.000124 -0.000160 0.000206 -0.000110 1Cu 1pz -0.000003 -0.000004 -0.000000 -0.000003 -0.000005 0.000003 1Cu 1px -0.000003 0.000002 -0.000003 0.000001 -0.000001 -0.000000 1Cu 1py -0.000002 -0.000001 0.000003 0.000004 -0.000003 0.000003 1Cu 2pz 0.000015 0.000017 0.000002 0.000011 0.000017 -0.000005 1Cu 2px 0.000011 -0.000007 0.000015 -0.000003 0.000004 0.000004 1Cu 2py 0.000009 0.000005 -0.000012 -0.000017 0.000010 -0.000010 1Cu 3pz -0.000047 -0.000046 -0.000008 -0.000030 0.000013 -0.000048 1Cu 3px -0.000022 0.000011 -0.000032 -0.000002 -0.000004 -0.000028 1Cu 3py -0.000024 -0.000016 0.000037 0.000047 0.000012 -0.000014 1Cu 1dz2 0.000004 -0.000008 -0.000004 0.000003 0.000007 0.000006 1Cu 1dxz 0.000003 0.000002 0.000004 -0.000001 -0.000002 0.000002 1Cu 1dyz 0.000011 -0.000010 -0.000008 0.000012 0.000010 0.000010 1Cu 1dx2y2 -0.000001 0.000002 -0.000002 0.000006 -0.000002 -0.000003 1Cu 1dxy 0.000006 -0.000001 -0.000008 0.000002 0.000001 0.000006 1Cu 2dz2 -0.000023 0.000033 0.000013 -0.000011 -0.000057 -0.000044 1Cu 2dxz -0.000013 -0.000001 -0.000018 0.000011 0.000004 -0.000023 1Cu 2dyz -0.000050 0.000045 0.000037 -0.000049 -0.000077 -0.000079 1Cu 2dx2y2 0.000008 -0.000010 0.000017 -0.000026 0.000022 0.000026 1Cu 2dxy -0.000020 0.000005 0.000031 -0.000015 -0.000003 -0.000033 1Cu 3dz2 0.000174 -0.000150 -0.000016 0.000048 0.000088 0.000043 1Cu 3dxz 0.000048 -0.000090 0.000094 -0.000114 -0.000044 0.000053 1Cu 3dyz 0.000266 -0.000230 -0.000208 0.000215 0.000077 0.000084 1Cu 3dx2y2 -0.000093 0.000101 -0.000174 0.000146 -0.000035 -0.000046 1Cu 3dxy 0.000035 -0.000052 -0.000120 0.000155 -0.000030 0.000064 1Cu 4pz 0.000767 0.000687 0.000389 0.000396 0.000973 -0.000861 1Cu 4px 0.000080 0.000199 0.000204 0.000301 0.000276 0.000009 1Cu 4py 0.000448 0.000421 -0.000682 -0.000731 0.000720 -0.000651 1Cu 4dz2 -0.000288 0.000103 0.000252 -0.000316 -0.000531 -0.000994 1Cu 4dxz 0.000160 0.000015 0.000040 0.000044 -0.000667 0.000111 1Cu 4dyz -0.000723 0.000589 0.000701 -0.000709 -0.001060 -0.001692 1Cu 4dx2y2 -0.000112 0.000172 0.000106 0.000028 0.000477 0.000323 1Cu 4dxy -0.000279 0.000337 0.000117 -0.000317 -0.000530 -0.000318 1Cu 1f0 0.000001 0.000002 -0.000004 -0.000002 -0.000003 -0.000003 1Cu 1f+1 0.000003 0.000003 0.000002 0.000001 0.000002 0.000003 1Cu 1f-1 0.000007 0.000006 -0.000001 -0.000001 -0.000005 0.000003 1Cu 1f+2 -0.000004 -0.000006 -0.000004 -0.000005 0.000003 -0.000001 1Cu 1f-2 0.000002 0.000002 -0.000005 -0.000006 0.000002 0.000005 1Cu 1f+3 0.000002 0.000000 0.000006 0.000004 0.000002 0.000003 1Cu 1f-3 0.000003 0.000001 -0.000003 -0.000004 -0.000000 -0.000000 2C 1s -0.000000 0.000013 0.000001 -0.000000 0.000013 0.000000 2C 2s 0.000002 -0.000065 -0.000003 0.000001 -0.000063 -0.000002 2C 3s -0.000010 0.000302 0.000026 -0.000030 0.000271 0.000003 2C 4s -0.000006 0.000980 -0.000192 0.000256 0.001101 0.000017 2C 5s 0.001125 -0.007594 0.000010 -0.000136 -0.008454 -0.001009 2C 1pz -0.000009 0.000145 -0.000000 0.000000 0.000144 0.000010 2C 1px -0.000008 0.000048 0.000001 0.000011 0.000039 -0.000002 2C 1py -0.000004 0.000057 -0.000005 0.000005 0.000056 0.000002 2C 2pz 0.000067 0.000487 -0.000068 0.000002 0.000725 -0.000073 2C 2px 0.000012 0.000257 -0.000067 -0.000124 -0.000338 -0.000042 2C 2py 0.000012 0.000781 0.000077 0.000088 0.000664 -0.000036 2C 3pz 0.000193 -0.001934 0.000117 0.000022 -0.001599 -0.000234 2C 3px 0.000126 0.000324 0.000149 0.000195 -0.001234 0.000111 2C 3py 0.000229 -0.000616 -0.000169 -0.000254 -0.001040 -0.000130 2C 1dz2 0.000003 0.000047 -0.000009 -0.000010 0.000012 0.000006 2C 1dxz -0.000007 -0.000030 -0.000007 0.000002 0.000024 -0.000008 2C 1dyz -0.000003 0.000052 0.000001 0.000005 0.000063 -0.000000 2C 1dx2y2 -0.000003 0.000014 -0.000009 -0.000019 0.000033 0.000000 2C 1dxy -0.000005 0.000027 -0.000003 0.000000 0.000037 -0.000002 2C 2dz2 -0.000010 0.000190 0.000004 0.000029 0.000463 -0.000022 2C 2dxz 0.000014 0.000577 0.000036 0.000008 0.000140 0.000027 2C 2dyz 0.000020 0.000136 -0.000003 -0.000041 0.000116 -0.000028 2C 2dx2y2 0.000004 -0.000420 -0.000008 0.000002 -0.000518 -0.000005 2C 2dxy 0.000026 -0.000077 0.000009 -0.000004 -0.000240 0.000016 2C 1f0 -0.000000 0.000065 -0.000011 -0.000002 0.000034 0.000000 2C 1f+1 0.000001 0.000076 -0.000007 -0.000002 0.000102 -0.000001 2C 1f-1 -0.000005 0.000023 0.000004 0.000004 0.000021 0.000007 2C 1f+2 -0.000000 -0.000055 0.000002 -0.000002 -0.000040 0.000001 2C 1f-2 -0.000004 -0.000017 0.000005 -0.000001 0.000019 0.000002 2C 1f+3 -0.000003 -0.000010 -0.000000 -0.000003 0.000015 -0.000001 2C 1f-3 0.000002 0.000041 -0.000003 0.000001 0.000046 -0.000002 3C 1s 0.000000 -0.000001 -0.000000 0.000013 -0.000001 -0.000000 3C 2s -0.000002 0.000003 0.000002 -0.000064 0.000003 0.000001 3C 3s 0.000037 -0.000023 -0.000009 0.000281 -0.000026 -0.000026 3C 4s -0.000271 0.000165 0.000007 0.001116 0.000162 0.000207 3C 5s 0.000334 -0.000472 0.001087 -0.008578 0.000291 -0.000171 3C 1pz 0.000002 0.000007 -0.000002 0.000050 0.000003 0.000005 3C 1px -0.000011 0.000003 -0.000008 0.000040 0.000001 -0.000008 3C 1py 0.000005 -0.000001 0.000010 -0.000151 0.000002 -0.000005 3C 2pz -0.000146 -0.000125 0.000035 0.000549 -0.000083 0.000060 3C 2px 0.000060 -0.000008 0.000009 0.000745 -0.000037 0.000104 3C 2py -0.000055 -0.000055 -0.000094 -0.000496 -0.000068 0.000070 3C 3pz 0.000352 0.000170 0.000119 -0.001044 0.000179 -0.000231 3C 3px -0.000018 -0.000084 0.000239 0.000234 0.000138 -0.000207 3C 3py 0.000056 0.000257 -0.000177 0.002044 0.000119 -0.000098 3C 1dz2 -0.000013 -0.000009 0.000003 -0.000038 -0.000010 0.000020 3C 1dxz -0.000017 -0.000006 -0.000001 -0.000010 -0.000005 0.000008 3C 1dyz 0.000001 0.000004 -0.000003 -0.000074 0.000001 -0.000004 3C 1dx2y2 -0.000003 -0.000006 -0.000004 -0.000019 -0.000009 -0.000001 3C 1dxy 0.000002 -0.000007 0.000008 0.000010 0.000002 0.000000 3C 2dz2 0.000026 0.000012 -0.000018 0.000168 -0.000006 -0.000012 3C 2dxz -0.000002 -0.000027 0.000020 0.000346 -0.000001 -0.000015 3C 2dyz -0.000041 -0.000018 -0.000017 0.000076 0.000009 0.000038 3C 2dx2y2 0.000022 0.000027 0.000015 -0.000469 0.000050 -0.000010 3C 2dxy -0.000027 0.000033 -0.000036 -0.000457 -0.000013 -0.000002 3C 1f0 -0.000002 0.000003 0.000006 0.000018 0.000006 -0.000003 3C 1f+1 -0.000000 0.000002 0.000001 0.000027 -0.000001 0.000003 3C 1f-1 0.000004 0.000003 -0.000002 0.000002 0.000005 -0.000001 3C 1f+2 0.000005 0.000004 0.000003 -0.000029 0.000008 -0.000001 3C 1f-2 -0.000003 -0.000000 0.000001 -0.000041 -0.000001 -0.000003 3C 1f+3 -0.000003 -0.000001 -0.000000 0.000043 0.000006 -0.000001 3C 1f-3 -0.000001 -0.000012 -0.000002 -0.000110 -0.000006 0.000005 4C 1s 0.000000 0.000033 -0.000001 0.000001 0.000033 -0.000000 4C 2s -0.000000 -0.000192 0.000004 -0.000003 -0.000190 0.000000 4C 3s -0.000008 0.000159 0.000060 -0.000070 0.000241 -0.000000 4C 4s -0.000081 0.002970 -0.000127 0.000202 0.002493 0.000162 4C 5s -0.000248 -0.000510 -0.001986 0.002322 -0.000627 0.000573 4C 1pz 0.000011 0.000008 0.000020 -0.000013 0.000197 -0.000009 4C 1px 0.000001 0.000312 0.000010 -0.000006 -0.000279 -0.000001 4C 1py 0.000004 0.000139 -0.000004 -0.000025 0.000019 -0.000008 4C 2pz -0.000032 0.000805 -0.000160 0.000184 0.004282 0.000119 4C 2px -0.000147 0.006097 -0.000055 0.000005 -0.004948 -0.000141 4C 2py -0.000063 0.002811 -0.000057 0.000156 0.000577 0.000026 4C 3pz 0.000793 -0.006045 -0.001416 0.000897 -0.008272 -0.000310 4C 3px -0.000160 -0.003596 -0.000179 -0.000161 0.001102 -0.000515 4C 3py 0.000391 -0.005221 -0.000287 0.001187 -0.004687 -0.000382 4C 1dz2 0.000001 -0.000156 0.000033 0.000024 0.000087 -0.000007 4C 1dxz 0.000011 0.000072 0.000019 0.000011 -0.000326 -0.000002 4C 1dyz -0.000004 0.000106 -0.000013 -0.000019 0.000113 -0.000000 4C 1dx2y2 -0.000009 0.000234 0.000019 0.000024 0.000203 0.000007 4C 1dxy -0.000001 0.000292 0.000000 0.000004 -0.000015 0.000009 4C 2dz2 -0.000023 -0.002296 -0.000093 -0.000153 0.000362 0.000094 4C 2dxz -0.000123 0.001182 -0.000014 -0.000178 -0.003279 0.000020 4C 2dyz -0.000005 -0.000537 0.000026 0.000116 -0.000482 0.000039 4C 2dx2y2 0.000090 0.001651 -0.000269 0.000027 0.001341 -0.000092 4C 2dxy -0.000003 0.002259 -0.000085 0.000074 -0.001223 -0.000087 4C 1f0 -0.000016 -0.000019 0.000009 -0.000017 0.000040 -0.000002 4C 1f+1 -0.000008 0.000045 0.000015 -0.000022 -0.000058 0.000020 4C 1f-1 0.000003 -0.000028 -0.000001 -0.000014 0.000176 0.000005 4C 1f+2 0.000027 -0.000132 -0.000036 0.000001 0.000096 0.000002 4C 1f-2 0.000002 0.000192 -0.000014 -0.000010 -0.000143 -0.000001 4C 1f+3 0.000019 -0.000079 0.000020 0.000029 0.000100 0.000011 4C 1f-3 -0.000002 -0.000191 0.000012 -0.000019 0.000142 0.000024 5C 1s -0.000000 0.000000 0.000000 0.000033 0.000000 0.000000 5C 2s 0.000002 -0.000001 -0.000001 -0.000192 -0.000001 -0.000001 5C 3s 0.000118 -0.000111 0.000014 0.000221 -0.000100 -0.000060 5C 4s -0.000476 0.000365 -0.000233 0.002589 0.000293 0.000096 5C 5s -0.002517 0.002175 -0.000592 -0.000473 0.002260 0.002013 5C 1pz 0.000020 0.000007 0.000005 -0.000022 -0.000002 -0.000026 5C 1px 0.000020 -0.000016 0.000004 0.000341 0.000005 -0.000001 5C 1py -0.000015 0.000025 -0.000011 -0.000040 0.000026 0.000015 5C 2pz -0.000160 0.000031 0.000014 -0.000272 0.000059 0.000084 5C 2px -0.000113 0.000126 -0.000204 0.006433 0.000037 0.000152 5C 2py 0.000213 -0.000171 0.000051 -0.001459 -0.000160 -0.000096 5C 3pz -0.001178 0.000111 0.000433 -0.003804 0.000426 0.000959 5C 3px -0.000358 0.000089 -0.000224 -0.005461 0.000564 0.000684 5C 3py 0.000800 -0.001133 -0.000590 0.006877 -0.001679 -0.000562 5C 1dz2 0.000030 0.000027 0.000002 -0.000230 0.000029 -0.000029 5C 1dxz 0.000018 0.000012 0.000008 -0.000025 0.000012 -0.000013 5C 1dyz -0.000017 -0.000016 0.000006 -0.000071 -0.000012 0.000020 5C 1dx2y2 0.000012 0.000028 -0.000007 0.000291 0.000026 -0.000016 5C 1dxy -0.000001 0.000007 -0.000007 -0.000168 0.000005 -0.000002 5C 2dz2 -0.000015 -0.000242 -0.000006 -0.001420 -0.000256 0.000062 5C 2dxz 0.000018 -0.000174 -0.000093 0.000089 -0.000134 0.000005 5C 2dyz 0.000181 -0.000001 -0.000021 0.001162 -0.000023 -0.000135 5C 2dx2y2 -0.000228 0.000025 0.000071 0.003067 0.000011 0.000205 5C 2dxy -0.000065 -0.000025 0.000110 -0.001371 0.000022 -0.000031 5C 1f0 0.000020 0.000008 -0.000019 0.000057 -0.000009 0.000003 5C 1f+1 0.000018 -0.000017 -0.000000 -0.000147 -0.000000 -0.000029 5C 1f-1 0.000016 0.000020 -0.000001 0.000086 0.000027 -0.000026 5C 1f+2 -0.000025 -0.000013 0.000011 -0.000040 -0.000008 0.000013 5C 1f-2 -0.000009 0.000030 0.000018 -0.000241 0.000023 0.000009 5C 1f+3 0.000034 -0.000013 0.000004 -0.000017 -0.000028 -0.000015 5C 1f-3 -0.000018 0.000034 0.000018 0.000076 0.000025 0.000013 6C 1s -0.000000 0.000000 -0.000033 -0.000000 0.000001 0.000000 6C 2s 0.000000 -0.000000 0.000192 0.000000 -0.000002 -0.000001 6C 3s 0.000099 -0.000057 -0.000170 0.000017 -0.000120 -0.000111 6C 4s -0.000271 0.000062 -0.002889 0.000035 0.000495 0.000373 6C 5s -0.002280 0.002023 0.000602 0.000379 0.002485 0.002173 6C 1pz -0.000003 0.000027 0.000165 0.000007 0.000020 -0.000007 6C 1px 0.000006 -0.000000 -0.000253 0.000006 0.000020 0.000016 6C 1py 0.000027 -0.000016 -0.000161 -0.000009 -0.000015 -0.000024 6C 2pz 0.000044 -0.000072 0.003280 -0.000080 -0.000159 -0.000029 6C 2px 0.000065 -0.000170 -0.004587 0.000078 -0.000124 -0.000142 6C 2py -0.000145 0.000081 -0.003677 0.000091 0.000214 0.000171 6C 3pz 0.000427 -0.000951 -0.005001 0.000240 -0.001195 -0.000131 6C 3px 0.000555 -0.000677 -0.000358 0.000587 -0.000375 -0.000098 6C 3py -0.001691 0.000526 0.007283 -0.000567 0.000849 0.001146 6C 1dz2 -0.000030 -0.000029 0.000094 -0.000009 -0.000030 0.000026 6C 1dxz -0.000013 -0.000012 0.000231 -0.000001 -0.000018 0.000012 6C 1dyz 0.000011 0.000021 0.000256 -0.000002 0.000017 -0.000016 6C 1dx2y2 -0.000026 -0.000017 -0.000043 0.000010 -0.000011 0.000028 6C 1dxy -0.000004 -0.000003 -0.000228 -0.000003 0.000001 0.000007 6C 2dz2 0.000260 0.000065 -0.000171 0.000072 0.000010 -0.000242 6C 2dxz 0.000125 0.000014 0.002198 0.000034 -0.000018 -0.000172 6C 2dyz 0.000016 -0.000129 0.000978 -0.000001 -0.000180 -0.000000 6C 2dx2y2 -0.000011 0.000205 -0.000255 -0.000121 0.000232 0.000032 6C 2dxy -0.000009 -0.000042 -0.002960 -0.000001 0.000061 -0.000029 6C 1f0 -0.000008 -0.000004 -0.000174 0.000003 0.000020 -0.000008 6C 1f+1 -0.000001 0.000030 0.000110 -0.000019 0.000019 0.000018 6C 1f-1 0.000027 0.000026 -0.000086 0.000002 0.000015 -0.000020 6C 1f+2 -0.000009 -0.000013 -0.000051 -0.000011 -0.000025 0.000013 6C 1f-2 0.000022 -0.000008 0.000194 0.000003 -0.000008 -0.000029 6C 1f+3 -0.000029 0.000015 0.000068 -0.000028 0.000034 0.000014 6C 1f-3 0.000025 -0.000013 -0.000063 0.000007 -0.000018 -0.000033 7C 1s -0.000033 -0.000000 -0.000001 0.000001 -0.000000 0.000033 7C 2s 0.000193 0.000001 0.000004 -0.000003 0.000001 -0.000189 7C 3s -0.000214 -0.000004 0.000124 -0.000101 0.000010 0.000187 7C 4s -0.002630 0.000178 -0.000534 0.000375 0.000057 0.002830 7C 5s 0.000591 0.000579 -0.002355 0.002389 0.000242 -0.000545 7C 1pz 0.000199 0.000010 -0.000019 0.000026 0.000011 -0.000008 7C 1px -0.000281 0.000000 0.000008 0.000001 0.000001 -0.000310 7C 1py 0.000018 0.000008 -0.000024 -0.000001 0.000004 -0.000138 7C 2pz 0.004329 -0.000114 0.000281 -0.000210 -0.000032 -0.000793 7C 2px -0.004986 0.000144 -0.000086 -0.000015 -0.000124 -0.006036 7C 2py 0.000573 -0.000021 0.000181 -0.000088 -0.000055 -0.002796 7C 3pz -0.008374 0.000233 0.000319 -0.001311 0.000830 0.006010 7C 3px 0.001169 0.000507 0.000171 -0.000469 -0.000162 0.003509 7C 3py -0.004715 0.000332 0.001013 -0.000346 0.000417 0.005164 7C 1dz2 -0.000087 -0.000007 -0.000026 -0.000034 -0.000000 -0.000153 7C 1dxz 0.000331 -0.000001 -0.000003 -0.000018 -0.000012 0.000073 7C 1dyz -0.000113 -0.000001 0.000017 0.000014 0.000004 0.000105 7C 1dx2y2 -0.000208 0.000007 -0.000030 -0.000015 0.000008 0.000227 7C 1dxy 0.000011 0.000009 -0.000005 -0.000001 0.000001 0.000289 7C 2dz2 -0.000358 0.000096 0.000177 0.000115 0.000029 -0.002275 7C 2dxz 0.003320 0.000023 0.000193 -0.000056 0.000118 0.001193 7C 2dyz 0.000488 0.000043 -0.000145 -0.000039 0.000004 -0.000537 7C 2dx2y2 -0.001386 -0.000095 -0.000083 0.000258 -0.000094 0.001601 7C 2dxy 0.001205 -0.000086 -0.000044 0.000118 -0.000005 0.002233 7C 1f0 0.000037 0.000002 -0.000032 -0.000006 -0.000016 0.000019 7C 1f+1 -0.000062 -0.000021 -0.000018 0.000038 -0.000008 -0.000052 7C 1f-1 0.000176 -0.000005 -0.000006 0.000007 0.000003 0.000025 7C 1f+2 0.000105 -0.000002 0.000015 -0.000034 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0.000165 35O 2dz2 0.000128 0.000005 0.000010 0.000047 -0.000019 0.000749 35O 2dxz 0.000086 0.000039 0.000020 0.000018 -0.000026 -0.000284 35O 2dyz 0.000198 0.000029 -0.000008 -0.000015 -0.000068 0.000031 35O 2dx2y2 -0.000086 -0.000011 0.000053 0.000010 0.000004 -0.000723 35O 2dxy 0.000044 0.000020 0.000017 -0.000034 -0.000039 -0.000874 35O 1f0 0.000004 -0.000003 -0.000005 -0.000006 -0.000002 0.000015 35O 1f+1 0.000028 0.000001 -0.000004 -0.000000 0.000003 0.000086 35O 1f-1 0.000022 -0.000006 -0.000003 0.000004 0.000004 0.000038 35O 1f+2 -0.000056 0.000004 -0.000002 -0.000002 -0.000002 -0.000016 35O 1f-2 0.000050 0.000001 -0.000001 -0.000000 0.000005 -0.000022 35O 1f+3 -0.000013 0.000001 -0.000006 -0.000002 0.000002 0.000041 35O 1f-3 -0.000023 -0.000000 -0.000000 0.000006 0.000001 0.000127 18 19 20 21 22 23 -19.05394 -19.05352 -10.23761 -10.23754 -10.23721 -10.23717 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000003 0.000003 -0.000003 0.000002 0.000002 0.000002 0Cu 2s -0.000010 0.000010 -0.000013 0.000012 0.000013 0.000013 0Cu 3s -0.000059 0.000064 -0.000057 0.000053 0.000054 0.000055 0Cu 4s 0.000144 -0.000156 0.000202 -0.000193 -0.000196 -0.000195 0Cu 5s -0.000938 0.001132 -0.002286 0.002223 0.002302 0.002193 0Cu 6s -0.000109 0.000148 0.000127 -0.000091 -0.000056 -0.000143 0Cu 1pz -0.000000 -0.000003 0.000007 0.000006 -0.000004 0.000003 0Cu 1px -0.000003 0.000001 0.000000 0.000002 -0.000001 0.000003 0Cu 1py 0.000003 0.000004 0.000004 0.000005 0.000007 -0.000006 0Cu 2pz 0.000002 0.000011 -0.000031 -0.000029 0.000020 -0.000015 0Cu 2px 0.000015 -0.000003 0.000000 -0.000013 0.000004 -0.000017 0Cu 2py -0.000012 -0.000016 -0.000016 -0.000024 -0.000034 0.000028 0Cu 3pz -0.000007 -0.000029 0.000065 0.000045 -0.000044 0.000015 0Cu 3px -0.000032 -0.000002 -0.000029 0.000055 0.000025 0.000056 0Cu 3py 0.000035 0.000046 0.000018 0.000051 0.000073 -0.000045 0Cu 1dz2 0.000004 -0.000003 -0.000001 -0.000000 0.000005 0.000003 0Cu 1dxz -0.000004 0.000001 -0.000001 0.000005 0.000003 0.000003 0Cu 1dyz 0.000008 -0.000012 0.000004 -0.000004 0.000005 0.000006 0Cu 1dx2y2 0.000002 -0.000006 0.000004 -0.000005 -0.000005 -0.000002 0Cu 1dxy 0.000008 -0.000002 0.000004 -0.000004 0.000001 -0.000001 0Cu 2dz2 -0.000013 0.000012 0.000013 -0.000015 -0.000015 -0.000013 0Cu 2dxz 0.000018 -0.000010 0.000014 -0.000018 -0.000021 -0.000016 0Cu 2dyz -0.000037 0.000048 0.000004 -0.000006 -0.000005 -0.000004 0Cu 2dx2y2 -0.000017 0.000025 -0.000023 0.000027 0.000027 0.000021 0Cu 2dxy -0.000030 0.000015 -0.000009 0.000016 0.000014 0.000011 0Cu 3dz2 0.000015 -0.000048 -0.000118 0.000213 -0.000059 -0.000010 0Cu 3dxz -0.000091 0.000114 -0.000122 -0.000000 0.000148 0.000047 0Cu 3dyz 0.000207 -0.000210 -0.000271 0.000279 -0.000207 -0.000259 0Cu 3dx2y2 0.000172 -0.000142 0.000067 -0.000095 -0.000117 -0.000177 0Cu 3dxy 0.000118 -0.000154 -0.000114 -0.000024 -0.000231 -0.000075 0Cu 4pz 0.000375 0.000382 0.000092 0.000541 -0.000037 0.000468 0Cu 4px 0.000196 0.000296 0.000701 -0.000621 -0.000847 -0.000479 0Cu 4py -0.000670 -0.000719 0.000444 0.000134 0.000142 -0.000447 0Cu 4dz2 -0.000248 0.000307 -0.000452 0.000837 0.000647 0.000818 0Cu 4dxz -0.000036 -0.000051 -0.001158 0.000837 0.001177 0.000860 0Cu 4dyz -0.000703 0.000708 0.000185 0.000265 0.000131 0.000312 0Cu 4dx2y2 -0.000107 -0.000016 0.001558 -0.001607 -0.001501 -0.001580 0Cu 4dxy -0.000119 0.000322 0.000513 -0.000652 -0.000731 -0.000256 0Cu 1f0 -0.000004 -0.000002 -0.000002 0.000003 0.000003 -0.000005 0Cu 1f+1 0.000002 0.000001 0.000004 -0.000002 0.000002 0.000001 0Cu 1f-1 -0.000002 -0.000001 0.000004 0.000009 -0.000002 -0.000004 0Cu 1f+2 -0.000004 -0.000005 -0.000004 -0.000003 0.000001 -0.000008 0Cu 1f-2 -0.000005 -0.000006 0.000009 -0.000004 0.000009 0.000001 0Cu 1f+3 0.000006 0.000004 0.000002 -0.000000 -0.000005 0.000001 0Cu 1f-3 -0.000003 -0.000004 -0.000002 0.000003 -0.000003 -0.000005 1Cu 1s 0.000001 0.000000 -0.000002 0.000002 0.000003 0.000002 1Cu 2s 0.000007 -0.000005 -0.000013 0.000013 0.000013 0.000012 1Cu 3s 0.000020 -0.000008 -0.000054 0.000055 0.000057 0.000051 1Cu 4s -0.000054 0.000024 0.000198 -0.000195 -0.000204 -0.000186 1Cu 5s -0.000325 0.000594 -0.002291 0.002206 0.002299 0.002186 1Cu 6s -0.000020 -0.000347 0.000099 -0.000122 -0.000153 -0.000046 1Cu 1pz -0.000001 -0.000004 0.000006 0.000007 -0.000003 0.000004 1Cu 1px -0.000001 -0.000002 0.000002 0.000000 -0.000003 0.000001 1Cu 1py 0.000004 0.000004 0.000005 0.000004 0.000006 -0.000007 1Cu 2pz -0.000001 0.000013 -0.000029 -0.000032 0.000014 -0.000020 1Cu 2px 0.000005 0.000005 -0.000013 -0.000000 0.000017 -0.000005 1Cu 2py -0.000012 -0.000012 -0.000024 -0.000017 -0.000026 0.000035 1Cu 3pz 0.000044 0.000000 0.000044 0.000068 -0.000012 0.000045 1Cu 3px 0.000007 0.000014 0.000055 -0.000026 -0.000058 -0.000023 1Cu 3py -0.000025 -0.000025 0.000052 0.000021 0.000041 -0.000075 1Cu 1dz2 -0.000003 0.000005 -0.000000 0.000001 0.000003 0.000004 1Cu 1dxz 0.000004 -0.000006 -0.000005 0.000001 0.000003 0.000002 1Cu 1dyz -0.000011 0.000008 0.000003 -0.000003 0.000005 0.000004 1Cu 1dx2y2 -0.000005 0.000002 0.000005 -0.000004 -0.000002 -0.000005 1Cu 1dxy -0.000002 0.000006 0.000003 -0.000004 -0.000002 0.000000 1Cu 2dz2 0.000013 -0.000025 0.000015 -0.000012 -0.000013 -0.000014 1Cu 2dxz -0.000027 0.000040 0.000019 -0.000014 -0.000017 -0.000020 1Cu 2dyz 0.000079 -0.000062 0.000005 -0.000003 -0.000005 -0.000005 1Cu 2dx2y2 0.000049 -0.000029 -0.000028 0.000022 0.000022 0.000026 1Cu 2dxy 0.000025 -0.000053 -0.000016 0.000010 0.000011 0.000014 1Cu 3dz2 -0.000002 0.000046 -0.000216 0.000113 -0.000013 -0.000060 1Cu 3dxz 0.000031 -0.000079 -0.000006 0.000122 0.000054 0.000145 1Cu 3dyz -0.000102 0.000045 -0.000286 0.000263 -0.000267 -0.000194 1Cu 3dx2y2 -0.000081 0.000014 0.000098 -0.000065 -0.000182 -0.000107 1Cu 3dxy 0.000007 0.000085 0.000020 0.000112 -0.000084 -0.000228 1Cu 4pz 0.000423 0.000663 0.000531 0.000102 -0.000466 0.000052 1Cu 4px 0.000467 0.000304 -0.000639 0.000673 0.000524 0.000821 1Cu 4py -0.000897 -0.000952 0.000109 0.000438 0.000446 -0.000166 1Cu 4dz2 0.000486 -0.000006 -0.000854 0.000425 0.000852 0.000610 1Cu 4dxz -0.000673 0.000448 -0.000882 0.001140 0.000918 0.001133 1Cu 4dyz 0.001379 -0.001244 -0.000255 -0.000199 0.000316 0.000123 1Cu 4dx2y2 0.000529 -0.001107 0.001676 -0.001517 -0.001654 -0.001413 1Cu 4dxy 0.000913 -0.000382 0.000676 -0.000503 -0.000283 -0.000721 1Cu 1f0 0.000002 0.000003 0.000003 -0.000002 0.000005 -0.000003 1Cu 1f+1 0.000001 -0.000000 -0.000002 0.000004 -0.000002 -0.000002 1Cu 1f-1 0.000002 -0.000001 0.000009 0.000004 0.000004 0.000002 1Cu 1f+2 0.000005 -0.000000 -0.000003 -0.000004 0.000008 -0.000002 1Cu 1f-2 -0.000000 0.000004 -0.000004 0.000008 -0.000001 -0.000009 1Cu 1f+3 0.000001 -0.000005 -0.000000 0.000002 -0.000001 0.000005 1Cu 1f-3 0.000004 -0.000003 0.000003 -0.000002 0.000005 0.000003 2C 1s -0.000000 0.000001 0.000335 0.000005 -0.000002 -0.000001 2C 2s 0.000000 -0.000003 0.000549 0.000007 0.000004 0.000001 2C 3s -0.000020 0.000028 -0.000455 0.000189 -0.000175 -0.000097 2C 4s 0.000222 -0.000199 0.005616 -0.001030 0.000934 0.000598 2C 5s -0.000614 0.000221 -0.006345 0.000393 0.000252 0.001669 2C 1pz 0.000013 -0.000001 0.000015 0.000020 -0.000015 -0.000020 2C 1px -0.000007 0.000002 0.000012 0.000006 -0.000002 -0.000004 2C 1py 0.000001 -0.000006 -0.000009 0.000007 -0.000011 -0.000009 2C 2pz -0.000105 -0.000075 0.002264 -0.000494 0.000332 0.000399 2C 2px 0.000037 -0.000031 0.000295 -0.000119 0.000036 0.000088 2C 2py 0.000127 0.000100 0.001747 -0.000286 0.000323 0.000156 2C 3pz 0.000026 0.000240 -0.002203 0.000037 0.000355 0.000202 2C 3px -0.000056 0.000016 -0.000581 0.000071 0.000154 -0.000031 2C 3py -0.000399 -0.000176 -0.000957 -0.000041 -0.000244 0.000481 2C 1dz2 -0.000008 -0.000014 -0.000110 -0.000011 -0.000006 0.000016 2C 1dxz -0.000002 0.000000 -0.000071 -0.000007 0.000005 0.000006 2C 1dyz 0.000007 0.000003 -0.000115 -0.000017 0.000013 0.000003 2C 1dx2y2 -0.000015 -0.000004 0.000077 0.000008 -0.000024 0.000006 2C 1dxy -0.000012 -0.000002 -0.000002 -0.000002 -0.000007 0.000005 2C 2dz2 0.000012 0.000040 0.000210 -0.000112 0.000118 0.000039 2C 2dxz 0.000030 -0.000002 0.000352 -0.000032 0.000046 0.000011 2C 2dyz -0.000040 -0.000002 -0.000224 -0.000179 0.000087 0.000119 2C 2dx2y2 0.000020 -0.000017 -0.000354 0.000030 0.000004 -0.000049 2C 2dxy -0.000027 -0.000027 -0.000206 -0.000036 0.000027 0.000020 2C 1f0 -0.000000 -0.000003 -0.000108 -0.000013 0.000001 0.000012 2C 1f+1 -0.000003 -0.000013 -0.000196 -0.000015 0.000004 0.000016 2C 1f-1 -0.000001 0.000005 -0.000451 -0.000034 0.000019 0.000007 2C 1f+2 -0.000002 -0.000001 0.000290 0.000021 -0.000016 -0.000007 2C 1f-2 0.000006 0.000001 -0.000090 -0.000014 0.000008 0.000003 2C 1f+3 0.000003 -0.000000 -0.000124 -0.000001 -0.000001 -0.000002 2C 1f-3 0.000002 -0.000002 -0.000038 -0.000010 0.000010 0.000008 3C 1s 0.000013 -0.000000 -0.000000 -0.000001 -0.000336 0.000008 3C 2s -0.000064 0.000002 -0.000002 0.000006 -0.000550 0.000011 3C 3s 0.000288 -0.000001 0.000101 -0.000172 0.000456 0.000185 3C 4s 0.000996 -0.000048 -0.000639 0.000924 -0.005630 -0.000979 3C 5s -0.007524 0.001156 -0.001519 0.000270 0.006259 0.000293 3C 1pz 0.000048 -0.000004 0.000007 -0.000010 0.000008 0.000006 3C 1px 0.000028 0.000002 0.000007 -0.000008 0.000007 0.000004 3C 1py -0.000148 0.000010 -0.000019 0.000014 0.000019 -0.000020 3C 2pz 0.000754 -0.000002 -0.000137 0.000287 -0.001554 -0.000244 3C 2px 0.000143 0.000015 -0.000127 0.000176 -0.001068 -0.000145 3C 2py -0.000578 -0.000050 0.000417 -0.000316 0.002188 0.000474 3C 3pz -0.000454 0.000228 -0.000432 -0.000245 0.000828 -0.000047 3C 3px -0.001225 -0.000003 -0.000184 -0.000017 0.000564 -0.000054 3C 3py 0.001552 -0.000250 0.000135 -0.000375 -0.002233 -0.000025 3C 1dz2 -0.000035 0.000001 0.000012 0.000019 -0.000005 0.000001 3C 1dxz -0.000008 0.000002 0.000005 0.000018 0.000067 -0.000008 3C 1dyz -0.000051 0.000006 0.000003 -0.000008 -0.000089 0.000015 3C 1dx2y2 0.000002 0.000004 0.000012 -0.000005 -0.000129 0.000014 3C 1dxy -0.000050 -0.000007 0.000006 -0.000004 -0.000085 0.000010 3C 2dz2 0.000225 0.000005 -0.000007 -0.000064 -0.000205 0.000054 3C 2dxz 0.000253 -0.000016 -0.000044 0.000007 -0.000168 -0.000054 3C 2dyz -0.000091 -0.000027 0.000114 -0.000071 -0.000302 0.000158 3C 2dx2y2 -0.000670 -0.000011 0.000040 -0.000096 0.000478 0.000082 3C 2dxy 0.000006 0.000018 0.000059 -0.000068 0.000062 0.000094 3C 1f0 0.000010 0.000004 -0.000001 -0.000006 -0.000248 0.000017 3C 1f+1 0.000029 0.000003 -0.000006 0.000009 -0.000028 -0.000007 3C 1f-1 0.000017 0.000000 -0.000006 -0.000005 -0.000086 0.000001 3C 1f+2 0.000005 0.000005 0.000005 -0.000015 -0.000250 0.000026 3C 1f-2 -0.000050 0.000001 0.000008 -0.000012 -0.000322 0.000024 3C 1f+3 0.000073 -0.000002 -0.000013 0.000012 0.000287 -0.000028 3C 1f-3 -0.000074 -0.000000 0.000016 -0.000003 -0.000211 0.000016 4C 1s 0.000001 -0.000001 0.467644 0.007063 -0.000561 -0.000490 4C 2s -0.000003 0.000003 0.608988 0.009223 -0.000741 -0.000648 4C 3s -0.000126 0.000099 0.031652 0.000017 0.000109 0.000068 4C 4s 0.000533 -0.000359 -0.013415 0.001590 -0.000628 -0.000369 4C 5s 0.002302 -0.002354 0.013250 -0.001917 0.001364 0.000641 4C 1pz -0.000020 0.000026 0.000634 0.000010 -0.000033 0.000013 4C 1px 0.000009 0.000000 0.000118 0.000004 -0.000018 0.000013 4C 1py -0.000024 -0.000001 0.000457 0.000006 0.000027 -0.000036 4C 2pz 0.000262 -0.000201 0.004889 -0.000136 0.000385 0.000143 4C 2px -0.000069 -0.000020 0.000846 -0.000093 0.000166 -0.000043 4C 2py 0.000177 -0.000084 0.003206 -0.000098 0.000000 0.000323 4C 3pz 0.000376 -0.001285 -0.001098 -0.000696 0.001156 0.001983 4C 3px 0.000172 -0.000457 -0.000343 -0.000273 0.000159 0.000456 4C 3py 0.001029 -0.000339 -0.000791 -0.000524 0.001412 0.000799 4C 1dz2 0.000025 0.000033 -0.000130 -0.000021 0.000020 -0.000004 4C 1dxz 0.000004 0.000017 -0.000676 -0.000037 0.000023 0.000009 4C 1dyz -0.000017 -0.000014 0.000655 0.000003 -0.000013 0.000006 4C 1dx2y2 0.000029 0.000015 0.001145 0.000058 -0.000012 -0.000033 4C 1dxy 0.000005 0.000001 0.000746 0.000026 -0.000012 -0.000012 4C 2dz2 -0.000176 -0.000111 -0.002141 0.000189 -0.000213 -0.000177 4C 2dxz -0.000178 0.000049 -0.002323 0.000055 -0.000190 -0.000199 4C 2dyz 0.000146 0.000038 -0.001233 0.000273 -0.000139 -0.000159 4C 2dx2y2 0.000079 -0.000250 0.003291 -0.000079 0.000224 0.000287 4C 2dxy 0.000049 -0.000118 0.001080 0.000045 0.000071 0.000073 4C 1f0 -0.000032 -0.000006 -0.000552 -0.000023 -0.000000 -0.000003 4C 1f+1 -0.000018 0.000037 -0.001205 -0.000046 -0.000006 -0.000012 4C 1f-1 -0.000007 0.000008 -0.000248 -0.000038 0.000018 0.000014 4C 1f+2 0.000014 -0.000033 0.001011 0.000047 -0.000002 0.000006 4C 1f-2 -0.000024 -0.000016 -0.000024 -0.000014 0.000007 0.000006 4C 1f+3 0.000009 0.000005 0.000155 0.000002 0.000006 0.000004 4C 1f-3 -0.000030 0.000009 -0.001027 -0.000033 -0.000011 -0.000010 5C 1s 0.000033 0.000000 -0.000563 0.000676 -0.467577 0.010576 5C 2s -0.000189 0.000000 -0.000722 0.000870 -0.608901 0.013797 5C 3s 0.000196 -0.000021 -0.000141 0.000202 -0.031650 0.000269 5C 4s 0.002760 -0.000018 0.000405 -0.000722 0.013389 0.001417 5C 5s -0.000608 -0.000374 -0.000695 0.001164 -0.013362 -0.001914 5C 1pz 0.000164 0.000006 0.000037 0.000030 -0.000403 0.000006 5C 1px -0.000252 0.000006 0.000004 0.000002 -0.000249 0.000005 5C 1py -0.000160 -0.000009 0.000015 0.000033 0.000624 -0.000017 5C 2pz 0.003263 -0.000078 -0.000364 -0.000038 -0.002813 -0.000056 5C 2px -0.004547 0.000069 -0.000036 0.000083 -0.002074 -0.000018 5C 2py -0.003640 0.000089 0.000167 -0.000388 0.004798 0.000137 5C 3pz -0.004945 0.000254 -0.000612 0.001223 0.000659 -0.000545 5C 3px -0.000385 0.000612 -0.000514 0.000612 0.000265 -0.000234 5C 3py 0.007208 -0.000590 0.001897 -0.001038 -0.001029 0.000849 5C 1dz2 -0.000091 0.000009 -0.000026 0.000001 0.000871 -0.000038 5C 1dxz -0.000227 0.000001 -0.000019 0.000005 0.000643 -0.000042 5C 1dyz -0.000253 0.000003 0.000004 0.000016 0.000925 -0.000025 5C 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-0.000086 -0.000025 0.000035 -0.000121 34O 2px 0.000017 0.004452 0.000083 -0.000115 -0.000018 0.004477 34O 2py 0.000021 -0.000399 -0.000010 -0.000076 -0.000048 -0.001028 34O 3pz 0.000174 0.001322 0.000008 0.000087 0.000092 0.000838 34O 3px -0.000163 0.000205 0.000032 0.000039 0.000387 -0.000188 34O 3py -0.000233 -0.001894 0.000075 0.000113 -0.000176 -0.001181 34O 1dz2 -0.000007 0.000104 0.000001 0.000011 0.000001 -0.000009 34O 1dxz 0.000005 0.000014 -0.000006 0.000003 0.000007 -0.000021 34O 1dyz -0.000015 -0.000080 -0.000008 0.000004 -0.000004 -0.000050 34O 1dx2y2 0.000001 -0.000242 0.000008 -0.000003 -0.000007 -0.000015 34O 1dxy -0.000011 0.000076 -0.000002 -0.000006 -0.000008 0.000024 34O 2dz2 0.000029 -0.000612 0.000000 -0.000029 -0.000006 -0.000945 34O 2dxz -0.000019 -0.000077 0.000031 -0.000015 -0.000015 -0.000025 34O 2dyz 0.000057 0.000185 0.000026 -0.000020 0.000021 0.000242 34O 2dx2y2 -0.000008 0.001112 -0.000023 0.000010 0.000034 0.001625 34O 2dxy 0.000043 -0.000440 -0.000006 0.000037 0.000017 -0.000812 34O 1f0 -0.000003 0.000014 -0.000001 -0.000002 -0.000004 0.000035 34O 1f+1 0.000001 -0.000091 0.000000 0.000001 -0.000000 -0.000243 34O 1f-1 0.000000 0.000012 0.000003 -0.000002 0.000002 0.000045 34O 1f+2 -0.000001 -0.000023 0.000005 -0.000002 0.000003 -0.000003 34O 1f-2 -0.000004 0.000001 -0.000004 0.000002 -0.000004 0.000084 34O 1f+3 0.000005 -0.000108 0.000001 -0.000005 0.000004 -0.000314 34O 1f-3 0.000002 0.000063 0.000002 -0.000005 0.000005 0.000201 35O 1s 0.003695 -0.000960 -0.000001 0.000041 -0.000000 -0.000000 35O 2s 0.005450 -0.001429 -0.000003 0.000173 0.000003 0.000002 35O 3s 0.000121 0.000067 0.000022 -0.001965 -0.000032 -0.000024 35O 4s 0.000239 -0.000356 -0.000156 0.006676 0.000144 0.000128 35O 5s -0.001607 0.001546 0.000155 0.000122 -0.001879 -0.001696 35O 1pz 0.000006 -0.000008 0.000012 -0.000047 -0.000022 -0.000006 35O 1px 0.000042 -0.000030 -0.000009 -0.000360 0.000007 0.000015 35O 1py 0.000019 -0.000016 0.000005 -0.000172 0.000008 -0.000018 35O 2pz -0.000069 0.000063 -0.000047 0.000611 0.000073 0.000000 35O 2px -0.000226 0.000177 0.000061 0.004053 -0.000081 -0.000105 35O 2py -0.000118 0.000120 -0.000011 0.001972 -0.000075 0.000054 35O 3pz 0.000242 -0.000105 -0.000231 0.001177 -0.000040 0.000082 35O 3px 0.000166 0.000059 -0.000378 -0.000679 -0.000108 -0.000089 35O 3py 0.000043 -0.000175 -0.000268 0.000423 0.000058 -0.000105 35O 1dz2 0.000011 0.000007 -0.000007 0.000027 -0.000004 0.000007 35O 1dxz -0.000004 -0.000000 -0.000008 -0.000041 0.000007 0.000004 35O 1dyz -0.000011 -0.000005 -0.000007 0.000031 0.000001 -0.000007 35O 1dx2y2 -0.000005 0.000000 0.000008 0.000017 -0.000007 -0.000006 35O 1dxy 0.000005 0.000015 -0.000001 -0.000003 -0.000008 0.000001 35O 2dz2 -0.000006 -0.000026 0.000026 -0.001060 0.000010 -0.000017 35O 2dxz 0.000034 0.000014 0.000018 0.000539 -0.000043 -0.000025 35O 2dyz 0.000035 0.000010 0.000031 0.000037 -0.000005 0.000017 35O 2dx2y2 0.000019 0.000046 -0.000019 0.000990 0.000023 0.000028 35O 2dxy -0.000048 -0.000045 0.000003 0.001311 0.000017 -0.000009 35O 1f0 -0.000002 -0.000003 0.000003 -0.000074 0.000005 0.000001 35O 1f+1 0.000004 -0.000004 -0.000006 -0.000260 -0.000005 -0.000003 35O 1f-1 -0.000003 0.000007 -0.000003 -0.000141 0.000001 0.000004 35O 1f+2 0.000004 0.000001 0.000000 0.000107 -0.000002 0.000001 35O 1f-2 0.000000 0.000003 -0.000006 0.000022 -0.000006 -0.000005 35O 1f+3 -0.000008 -0.000005 -0.000005 -0.000082 0.000000 -0.000004 35O 1f-3 0.000006 -0.000002 -0.000002 -0.000311 -0.000000 0.000001 24 25 26 27 28 29 -10.11470 -10.11469 -10.11453 -10.11453 -4.34697 -4.30874 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000000 0.000000 0.000000 0.000000 -0.120381 0.000198 0Cu 2s -0.000002 0.000000 0.000001 0.000000 0.462926 -0.000697 0Cu 3s -0.000005 0.000002 0.000003 0.000004 -0.659285 0.001210 0Cu 4s 0.000037 0.000004 -0.000028 0.000005 -0.451818 0.000202 0Cu 5s -0.000799 -0.000299 0.000610 -0.000453 -0.018603 0.002717 0Cu 6s 0.000036 -0.000083 -0.000012 -0.000059 -0.000241 -0.000070 0Cu 1pz -0.000004 0.000004 -0.000001 -0.000002 0.000076 0.000005 0Cu 1px 0.000002 0.000003 -0.000004 0.000002 -0.000193 -0.000015 0Cu 1py -0.000000 0.000002 0.000003 0.000004 -0.000009 -0.000003 0Cu 2pz 0.000018 -0.000018 0.000003 0.000007 -0.000200 -0.000009 0Cu 2px -0.000012 -0.000013 0.000017 -0.000008 0.000529 0.000026 0Cu 2py 0.000000 -0.000009 -0.000014 -0.000020 0.000043 0.000005 0Cu 3pz -0.000052 0.000050 -0.000010 -0.000020 0.000050 -0.000038 0Cu 3px 0.000033 0.000039 -0.000050 0.000025 -0.000250 0.000121 0Cu 3py -0.000000 0.000027 0.000039 0.000059 -0.000111 0.000027 0Cu 1dz2 0.000003 -0.000003 0.000003 0.000001 -0.002428 0.000008 0Cu 1dxz -0.000001 0.000008 -0.000001 -0.000005 -0.003232 0.000011 0Cu 1dyz -0.000001 -0.000000 -0.000003 -0.000003 -0.000618 0.000002 0Cu 1dx2y2 0.000002 0.000000 -0.000002 -0.000006 0.004809 -0.000017 0Cu 1dxy -0.000002 0.000006 0.000005 0.000005 0.002017 -0.000006 0Cu 2dz2 -0.000012 0.000012 -0.000014 -0.000007 -0.000976 0.000008 0Cu 2dxz 0.000003 -0.000037 0.000005 0.000021 -0.001293 0.000007 0Cu 2dyz 0.000010 0.000003 0.000020 0.000009 -0.000243 0.000004 0Cu 2dx2y2 -0.000009 -0.000001 0.000010 0.000026 0.001920 -0.000008 0Cu 2dxy 0.000011 -0.000026 -0.000018 -0.000023 0.000791 -0.000010 0Cu 3dz2 -0.000052 -0.000055 -0.000005 0.000050 0.000636 -0.000183 0Cu 3dxz -0.000012 0.000093 0.000020 -0.000076 0.000885 -0.000223 0Cu 3dyz -0.000217 -0.000080 -0.000203 0.000094 0.000149 -0.000058 0Cu 3dx2y2 0.000035 -0.000000 -0.000067 -0.000039 -0.001320 0.000328 0Cu 3dxy -0.000086 0.000044 -0.000031 0.000110 -0.000508 0.000164 0Cu 4pz -0.000048 0.000154 -0.000086 -0.000073 -0.000047 0.000642 0Cu 4px -0.000049 -0.000013 -0.000010 -0.000105 0.000601 -0.002036 0Cu 4py -0.000107 0.000099 0.000161 0.000038 0.000464 -0.000463 0Cu 4dz2 0.000507 0.000285 0.000570 -0.000405 0.000267 -0.000152 0Cu 4dxz -0.000207 0.000084 0.000015 0.000036 0.000599 -0.000216 0Cu 4dyz 0.001462 0.000692 0.001150 -0.001206 -0.000044 -0.000041 0Cu 4dx2y2 0.000404 0.000003 -0.000028 -0.000272 -0.000599 0.000382 0Cu 4dxy 0.000635 0.000334 0.000407 -0.000456 0.000516 0.000220 0Cu 1f0 0.000000 -0.000001 -0.000000 -0.000000 0.000064 -0.000004 0Cu 1f+1 -0.000000 -0.000000 -0.000001 -0.000000 -0.000039 0.000004 0Cu 1f-1 -0.000000 0.000000 0.000001 0.000001 -0.000007 0.000001 0Cu 1f+2 0.000000 -0.000001 0.000000 0.000000 -0.000086 0.000005 0Cu 1f-2 0.000000 -0.000000 0.000001 0.000001 -0.000036 0.000002 0Cu 1f+3 -0.000000 0.000000 0.000000 -0.000000 -0.000091 0.000006 0Cu 1f-3 -0.000001 0.000001 0.000000 -0.000000 -0.000051 0.000004 1Cu 1s 0.000000 -0.000000 -0.000000 -0.000000 -0.000173 -0.120132 1Cu 2s -0.000001 -0.000001 -0.000000 -0.000001 0.000734 0.462534 1Cu 3s 0.000000 -0.000004 -0.000005 -0.000003 -0.000817 -0.657246 1Cu 4s 0.000022 0.000024 -0.000006 0.000026 -0.001209 -0.453193 1Cu 5s -0.000717 -0.000412 0.000479 -0.000574 0.002879 -0.022277 1Cu 6s -0.000011 0.000101 0.000055 0.000018 -0.000254 -0.000025 1Cu 1pz -0.000000 0.000005 -0.000002 -0.000001 -0.000005 -0.000076 1Cu 1px -0.000004 -0.000000 0.000002 -0.000003 0.000015 0.000190 1Cu 1py -0.000001 0.000001 0.000004 0.000003 0.000003 0.000023 1Cu 2pz 0.000002 -0.000025 0.000007 0.000004 0.000008 0.000197 1Cu 2px 0.000018 0.000001 -0.000009 0.000017 -0.000024 -0.000520 1Cu 2py 0.000007 -0.000007 -0.000019 -0.000015 -0.000004 -0.000075 1Cu 3pz -0.000005 0.000074 -0.000020 -0.000011 0.000041 -0.000047 1Cu 3px -0.000053 -0.000000 0.000027 -0.000048 -0.000131 0.000253 1Cu 3py -0.000021 0.000019 0.000057 0.000042 -0.000032 0.000116 1Cu 1dz2 0.000000 0.000004 -0.000001 -0.000004 0.000003 -0.000518 1Cu 1dxz 0.000006 -0.000006 0.000005 0.000002 0.000004 -0.000673 1Cu 1dyz 0.000000 -0.000000 0.000003 0.000003 0.000000 -0.000130 1Cu 1dx2y2 0.000001 0.000001 0.000006 0.000002 -0.000007 0.000979 1Cu 1dxy 0.000004 -0.000006 -0.000004 -0.000005 -0.000002 0.000402 1Cu 2dz2 0.000001 -0.000018 0.000006 0.000014 0.000011 -0.000278 1Cu 2dxz -0.000027 0.000027 -0.000021 -0.000006 0.000011 -0.000361 1Cu 2dyz 0.000007 0.000005 -0.000008 -0.000021 0.000005 -0.000064 1Cu 2dx2y2 -0.000006 -0.000006 -0.000025 -0.000011 -0.000015 0.000527 1Cu 2dxy -0.000013 0.000026 0.000022 0.000019 -0.000013 0.000202 1Cu 3dz2 -0.000071 0.000000 -0.000051 0.000003 -0.000199 0.000289 1Cu 3dxz 0.000066 -0.000073 0.000076 -0.000014 -0.000245 0.000421 1Cu 3dyz -0.000188 -0.000109 -0.000104 0.000197 -0.000063 0.000069 1Cu 3dx2y2 0.000021 0.000026 0.000035 0.000069 0.000362 -0.000633 1Cu 3dxy -0.000017 -0.000095 -0.000111 0.000024 0.000179 -0.000212 1Cu 4pz -0.000076 0.000102 -0.000067 -0.000086 -0.000640 0.000118 1Cu 4px 0.000051 0.000024 -0.000100 -0.000017 0.002040 -0.000853 1Cu 4py 0.000004 0.000123 0.000025 0.000160 0.000485 -0.000508 1Cu 4dz2 0.000571 0.000215 0.000440 -0.000546 -0.000237 -0.000097 1Cu 4dxz -0.000051 -0.000207 -0.000040 -0.000015 -0.000342 0.000104 1Cu 4dyz 0.001498 0.000688 0.001275 -0.001082 -0.000053 -0.000125 1Cu 4dx2y2 0.000239 0.000305 0.000277 0.000035 0.000562 0.000195 1Cu 4dxy 0.000661 0.000276 0.000487 -0.000382 0.000288 0.000798 1Cu 1f0 0.000000 -0.000001 -0.000000 -0.000000 0.000004 -0.000055 1Cu 1f+1 0.000000 0.000000 -0.000000 -0.000001 -0.000004 0.000030 1Cu 1f-1 -0.000000 0.000000 0.000001 0.000001 -0.000001 0.000004 1Cu 1f+2 0.000001 -0.000001 -0.000000 0.000000 -0.000006 0.000072 1Cu 1f-2 0.000000 -0.000000 0.000000 0.000001 -0.000002 0.000028 1Cu 1f+3 0.000000 0.000000 -0.000000 -0.000000 -0.000007 0.000075 1Cu 1f-3 -0.000000 0.000001 -0.000000 0.000000 -0.000004 0.000041 2C 1s 0.161326 0.438825 -0.000268 0.000268 0.000000 0.000000 2C 2s 0.210248 0.571913 -0.000352 0.000352 0.000003 0.000004 2C 3s 0.010698 0.028886 0.000034 -0.000086 0.000282 0.000286 2C 4s -0.004867 -0.012042 -0.000321 0.000578 -0.001798 -0.001887 2C 5s 0.005135 0.021165 -0.002686 0.002720 0.002523 0.003459 2C 1pz 0.000135 0.000333 0.000013 -0.000017 0.000024 0.000011 2C 1px 0.000020 0.000045 0.000003 -0.000003 -0.000003 0.000012 2C 1py 0.000110 0.000276 0.000003 -0.000010 0.000009 0.000010 2C 2pz -0.000059 0.000367 -0.000170 0.000282 -0.000872 -0.000892 2C 2px -0.000033 0.000001 -0.000027 0.000054 -0.000219 -0.000130 2C 2py 0.000018 0.000457 -0.000121 0.000172 -0.000543 -0.000551 2C 3pz -0.000211 0.001118 -0.000630 0.000624 0.000399 0.000567 2C 3px -0.000094 0.000109 -0.000129 0.000119 0.000012 0.000040 2C 3py 0.000000 0.001147 -0.000355 0.000471 0.000402 0.000554 2C 1dz2 -0.000007 -0.000015 0.000003 0.000005 -0.000011 -0.000022 2C 1dxz -0.000010 -0.000028 0.000001 0.000002 -0.000012 0.000001 2C 1dyz 0.000011 0.000048 -0.000008 0.000006 -0.000024 -0.000025 2C 1dx2y2 0.000014 0.000032 0.000006 -0.000002 0.000007 0.000009 2C 1dxy 0.000011 0.000031 0.000000 0.000001 -0.000008 -0.000000 2C 2dz2 -0.000015 0.000068 -0.000043 0.000050 -0.000225 -0.000212 2C 2dxz 0.000027 0.000186 -0.000029 0.000033 -0.000065 -0.000111 2C 2dyz -0.000069 -0.000136 -0.000014 0.000058 -0.000319 -0.000307 2C 2dx2y2 -0.000052 -0.000221 0.000013 -0.000027 0.000043 0.000076 2C 2dxy -0.000043 -0.000125 0.000000 0.000011 -0.000049 -0.000103 2C 1f0 0.000089 0.000254 -0.000002 0.000008 -0.000012 -0.000010 2C 1f+1 -0.000004 0.000008 -0.000005 0.000010 -0.000006 -0.000011 2C 1f-1 0.000233 0.000643 -0.000001 0.000008 -0.000050 -0.000057 2C 1f+2 -0.000068 -0.000193 0.000003 -0.000005 0.000022 0.000024 2C 1f-2 0.000272 0.000748 0.000000 0.000006 -0.000022 -0.000021 2C 1f+3 -0.000199 -0.000543 0.000000 -0.000003 -0.000008 -0.000003 2C 1f-3 0.000186 0.000519 -0.000003 0.000007 -0.000003 -0.000001 3C 1s -0.000363 -0.000144 -0.467333 -0.013868 0.000000 0.000000 3C 2s -0.000469 -0.000186 -0.609066 -0.018079 0.000003 0.000005 3C 3s -0.000112 -0.000091 -0.030793 -0.000838 0.000277 0.000285 3C 4s 0.000537 0.000461 0.012978 -0.000039 -0.001783 -0.001888 3C 5s 0.003340 0.001713 -0.021659 -0.003124 0.003782 0.002376 3C 1pz -0.000007 -0.000008 -0.000265 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-0.000176 0.000252 0.000255 -0.001706 35O 3px 0.000530 0.000668 0.000823 -0.000789 -0.000404 -0.001702 35O 3py 0.000013 0.000131 0.000105 -0.000134 0.000005 -0.001587 35O 1dz2 -0.000009 0.000001 -0.000000 -0.000001 0.000007 0.000017 35O 1dxz 0.000040 -0.000013 0.000001 -0.000003 -0.000012 0.000010 35O 1dyz -0.000005 -0.000003 -0.000003 0.000003 0.000003 0.000040 35O 1dx2y2 -0.000009 -0.000001 -0.000004 0.000002 0.000002 -0.000010 35O 1dxy 0.000003 -0.000005 -0.000001 -0.000002 -0.000008 0.000013 35O 2dz2 0.000023 -0.000028 -0.000012 0.000023 0.000009 -0.000095 35O 2dxz -0.000255 0.000100 0.000009 -0.000001 0.000090 -0.000131 35O 2dyz -0.000052 0.000048 0.000017 -0.000017 -0.000004 -0.000357 35O 2dx2y2 0.000050 0.000027 0.000028 -0.000035 -0.000081 0.000005 35O 2dxy -0.000062 0.000076 0.000026 -0.000020 -0.000003 -0.000201 35O 1f0 0.000001 -0.000002 -0.000004 0.000000 -0.000008 0.000015 35O 1f+1 -0.000025 0.000005 0.000000 0.000003 0.000007 0.000051 35O 1f-1 0.000004 -0.000007 -0.000003 0.000002 0.000001 0.000134 35O 1f+2 0.000000 0.000002 0.000001 -0.000002 0.000008 -0.000082 35O 1f-2 -0.000009 0.000003 0.000000 -0.000001 0.000008 0.000049 35O 1f+3 0.000006 -0.000004 -0.000001 0.000002 0.000011 0.000028 35O 1f-3 -0.000016 0.000001 -0.000001 0.000002 0.000004 0.000035 30 31 32 33 34 35 -2.85156 -2.85128 -2.80619 -2.79915 -2.79890 -2.79352 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000001 -0.000009 -0.000034 0.000000 -0.000000 -0.000042 0Cu 2s 0.000002 0.000042 0.000245 0.000000 0.000002 0.000194 0Cu 3s 0.000016 -0.000031 0.000036 0.000001 -0.000001 -0.000191 0Cu 4s -0.000029 -0.000091 -0.000717 -0.000002 -0.000006 -0.000510 0Cu 5s 0.000111 0.000223 -0.000769 -0.000007 0.000024 -0.000264 0Cu 6s -0.000109 -0.000221 0.001520 0.000017 -0.000000 -0.000674 0Cu 1pz 0.321400 -0.177605 -0.115068 -0.000325 0.000120 0.005854 0Cu 1px 0.135676 0.011378 0.358743 -0.000094 -0.000365 -0.018257 0Cu 1py -0.162718 -0.341336 0.071841 0.000004 0.000271 -0.003673 0Cu 2pz -0.740854 0.409393 0.265176 0.000738 -0.000274 -0.013498 0Cu 2px -0.312747 -0.026223 -0.826739 0.000213 0.000839 0.042094 0Cu 2py 0.375086 0.786821 -0.165565 -0.000009 -0.000613 0.008467 0Cu 3pz -0.208377 0.115168 0.075447 0.000306 -0.000088 -0.003901 0Cu 3px -0.087954 -0.007412 -0.235150 0.000095 0.000257 0.012175 0Cu 3py 0.105466 0.221259 -0.047074 -0.000006 -0.000272 0.002458 0Cu 1dz2 -0.000060 0.000022 -0.000098 -0.000011 0.000000 -0.000032 0Cu 1dxz 0.000076 -0.000046 -0.000165 0.000018 -0.000003 -0.000041 0Cu 1dyz 0.000002 0.000041 -0.000029 0.000005 0.000006 -0.000008 0Cu 1dx2y2 0.000030 0.000007 0.000219 0.000007 0.000009 0.000064 0Cu 1dxy -0.000052 -0.000082 0.000065 0.000002 -0.000019 0.000028 0Cu 2dz2 0.000086 -0.000058 -0.000023 0.000032 -0.000001 0.000044 0Cu 2dxz -0.000141 0.000094 -0.000089 -0.000052 0.000010 0.000064 0Cu 2dyz -0.000058 -0.000051 -0.000009 -0.000015 -0.000019 0.000010 0Cu 2dx2y2 -0.000101 -0.000026 0.000091 -0.000020 -0.000026 -0.000095 0Cu 2dxy 0.000058 0.000176 0.000005 -0.000006 0.000057 -0.000036 0Cu 3dz2 0.000043 -0.000043 -0.000351 -0.000054 -0.000002 -0.000307 0Cu 3dxz -0.000084 0.000020 -0.000436 0.000093 -0.000027 -0.000415 0Cu 3dyz -0.000066 -0.000012 -0.000098 0.000048 0.000034 -0.000076 0Cu 3dx2y2 -0.000028 0.000027 0.000644 0.000041 0.000058 0.000631 0Cu 3dxy 0.000028 0.000107 0.000256 0.000019 -0.000103 0.000259 0Cu 4pz -0.002986 0.001579 0.001747 -0.000431 0.000053 0.000052 0Cu 4px -0.001287 0.000021 -0.005754 -0.000161 -0.000070 -0.000242 0Cu 4py 0.001555 0.003229 -0.001231 0.000036 0.000434 -0.000098 0Cu 4dz2 0.000293 -0.000148 -0.000154 -0.000102 -0.000006 -0.000057 0Cu 4dxz 0.000125 -0.000127 -0.000171 0.000169 -0.000053 -0.000050 0Cu 4dyz 0.001492 -0.000532 -0.000023 0.000125 0.000056 -0.000000 0Cu 4dx2y2 0.000177 -0.000155 0.000178 0.000108 0.000080 0.000056 0Cu 4dxy 0.000321 -0.000678 -0.000089 0.000032 -0.000203 0.000028 0Cu 1f0 0.000470 0.000889 0.000999 0.000001 -0.000001 -0.000059 0Cu 1f+1 -0.001069 0.000710 -0.000838 0.000001 0.000001 0.000050 0Cu 1f-1 -0.000655 0.002025 -0.000176 -0.000000 0.000000 0.000010 0Cu 1f+2 0.002044 -0.000841 -0.001253 -0.000001 0.000002 0.000075 0Cu 1f-2 0.001207 0.001435 -0.000519 -0.000000 -0.000000 0.000031 0Cu 1f+3 -0.001578 -0.000658 -0.001471 0.000000 0.000002 0.000087 0Cu 1f-3 0.000532 0.001284 -0.000999 0.000000 -0.000001 0.000059 1Cu 1s 0.000000 0.000000 -0.000046 -0.000005 0.000006 -0.000041 1Cu 2s -0.000000 -0.000001 0.000222 0.000018 -0.000025 0.000255 1Cu 3s -0.000001 0.000001 -0.000185 -0.000034 0.000023 -0.000030 1Cu 4s 0.000002 -0.000001 -0.000600 -0.000009 0.000054 -0.000697 1Cu 5s 0.000059 0.000128 -0.000229 -0.000013 -0.000129 -0.000361 1Cu 6s -0.000022 -0.000019 -0.000514 0.000020 -0.000050 0.001368 1Cu 1pz 0.000260 -0.000147 0.005713 0.365277 -0.022851 0.115068 1Cu 1px 0.000114 0.000021 -0.017853 0.117474 0.065649 -0.358803 1Cu 1py -0.000130 -0.000274 -0.003780 -0.001682 -0.377362 -0.069379 1Cu 2pz -0.000614 0.000347 -0.013156 -0.841922 0.052670 -0.265123 1Cu 2px -0.000269 -0.000048 0.041115 -0.270768 -0.151311 0.826708 1Cu 2py 0.000308 0.000649 0.008706 0.003877 0.869788 0.159857 1Cu 3pz -0.000044 0.000026 -0.003709 -0.240240 0.015034 -0.075889 1Cu 3px -0.000020 -0.000016 0.011574 -0.077238 -0.043201 0.236563 1Cu 3py 0.000020 0.000048 0.002443 0.001106 0.248144 0.045730 1Cu 1dz2 0.000012 -0.000006 -0.000037 0.000088 0.000007 -0.000031 1Cu 1dxz -0.000018 0.000012 -0.000050 -0.000143 0.000023 -0.000074 1Cu 1dyz -0.000009 -0.000004 -0.000010 -0.000028 -0.000066 -0.000012 1Cu 1dx2y2 -0.000011 -0.000006 0.000074 -0.000049 -0.000046 0.000083 1Cu 1dxy 0.000008 0.000022 0.000030 -0.000004 0.000154 0.000019 1Cu 2dz2 -0.000042 0.000022 0.000038 -0.000097 0.000017 -0.000029 1Cu 2dxz 0.000065 -0.000046 0.000048 0.000158 -0.000023 -0.000100 1Cu 2dyz 0.000033 0.000015 0.000009 0.000030 0.000066 -0.000011 1Cu 2dx2y2 0.000043 0.000021 -0.000077 0.000078 0.000061 0.000105 1Cu 2dxy -0.000029 -0.000082 -0.000031 0.000021 -0.000179 0.000010 1Cu 3dz2 0.000108 -0.000052 -0.000345 0.000028 0.000004 -0.000332 1Cu 3dxz -0.000171 0.000125 -0.000459 -0.000041 0.000027 -0.000418 1Cu 3dyz -0.000112 -0.000030 -0.000091 0.000029 -0.000010 -0.000091 1Cu 3dx2y2 -0.000120 -0.000061 0.000694 -0.000012 -0.000055 0.000612 1Cu 3dxy 0.000067 0.000222 0.000283 0.000016 0.000053 0.000239 1Cu 4pz -0.000666 0.000368 -0.000259 -0.006601 0.000365 -0.001909 1Cu 4px -0.000274 0.000055 0.000917 -0.002210 -0.001066 0.006280 1Cu 4py 0.000361 0.000684 0.000234 0.000069 0.006890 0.001283 1Cu 4dz2 0.000167 -0.000051 -0.000124 0.000025 0.000035 -0.000163 1Cu 4dxz -0.000223 0.000218 -0.000146 -0.000484 0.000186 -0.000154 1Cu 4dyz -0.000175 -0.000004 -0.000013 -0.001105 -0.000179 -0.000051 1Cu 4dx2y2 -0.000195 -0.000075 0.000196 -0.000273 -0.000259 0.000154 1Cu 4dxy 0.000103 0.000300 0.000060 -0.000386 0.000657 -0.000088 1Cu 1f0 0.000000 0.000000 -0.000018 -0.001400 -0.001410 -0.000517 1Cu 1f+1 0.000000 -0.000000 0.000015 -0.001059 -0.000194 0.000451 1Cu 1f-1 -0.000000 0.000000 0.000003 0.001645 -0.001693 0.000107 1Cu 1f+2 0.000000 -0.000000 0.000021 -0.001260 -0.001006 0.000659 1Cu 1f-2 0.000000 0.000000 0.000008 0.000255 -0.000986 0.000280 1Cu 1f+3 -0.000000 0.000000 0.000025 0.000650 -0.000058 0.000772 1Cu 1f-3 -0.000000 -0.000000 0.000018 -0.000327 0.000974 0.000520 2C 1s 0.000000 -0.000000 0.000000 -0.000001 0.000000 0.000000 2C 2s -0.000002 0.000004 0.000000 -0.000006 0.000005 -0.000000 2C 3s 0.000272 -0.000462 0.000186 0.000444 -0.000309 0.000168 2C 4s -0.001490 0.002489 -0.000951 -0.002347 0.001592 -0.000836 2C 5s 0.000605 -0.001375 -0.000321 0.001861 -0.000646 -0.000388 2C 1pz 0.000030 -0.000061 0.000026 0.000063 -0.000055 0.000023 2C 1px 0.000004 -0.000017 0.000005 0.000002 -0.000007 0.000007 2C 1py 0.000025 -0.000030 0.000015 0.000041 -0.000015 0.000015 2C 2pz -0.000737 0.001353 -0.000516 -0.001306 0.000976 -0.000442 2C 2px -0.000158 0.000342 -0.000115 -0.000207 0.000204 -0.000080 2C 2py -0.000557 0.000781 -0.000319 -0.000872 0.000431 -0.000269 2C 3pz -0.000109 -0.000066 -0.000251 0.000193 -0.000137 -0.000218 2C 3px 0.000077 -0.000306 0.000029 -0.000020 -0.000013 -0.000128 2C 3py 0.000236 -0.000045 -0.000131 0.000268 0.000179 -0.000154 2C 1dz2 -0.000005 0.000017 -0.000008 -0.000011 0.000010 -0.000004 2C 1dxz -0.000008 0.000012 0.000002 -0.000016 0.000008 -0.000004 2C 1dyz -0.000019 0.000030 -0.000011 -0.000023 0.000015 -0.000009 2C 1dx2y2 0.000011 -0.000003 0.000002 0.000014 -0.000004 0.000001 2C 1dxy -0.000000 0.000004 -0.000000 -0.000006 0.000009 -0.000005 2C 2dz2 -0.000198 0.000360 -0.000160 -0.000305 0.000247 -0.000099 2C 2dxz -0.000041 0.000091 -0.000029 -0.000101 0.000087 -0.000090 2C 2dyz -0.000285 0.000481 -0.000212 -0.000516 0.000325 -0.000159 2C 2dx2y2 0.000065 -0.000114 0.000046 0.000123 -0.000041 0.000062 2C 2dxy -0.000040 0.000087 0.000008 -0.000116 0.000074 -0.000083 2C 1f0 -0.000017 0.000035 -0.000027 0.000003 0.000014 0.000007 2C 1f+1 -0.000001 0.000011 0.000002 -0.000028 0.000023 -0.000025 2C 1f-1 -0.000048 0.000087 -0.000045 -0.000074 0.000048 -0.000032 2C 1f+2 0.000030 -0.000042 0.000027 0.000037 -0.000018 0.000011 2C 1f-2 -0.000010 0.000017 0.000000 -0.000041 0.000033 -0.000032 2C 1f+3 -0.000003 0.000000 0.000004 -0.000012 0.000010 -0.000007 2C 1f-3 -0.000010 0.000013 -0.000010 -0.000009 0.000003 -0.000003 3C 1s 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 3C 2s -0.000003 -0.000002 -0.000000 -0.000005 -0.000006 -0.000000 3C 3s 0.000489 0.000285 0.000209 0.000298 0.000436 0.000152 3C 4s -0.002688 -0.001565 -0.001066 -0.001515 -0.002275 -0.000755 3C 5s 0.002539 0.000937 -0.000481 0.000360 0.001190 -0.000317 3C 1pz 0.000026 0.000024 0.000016 0.000013 0.000041 0.000011 3C 1px 0.000023 0.000012 0.000009 0.000006 0.000014 0.000010 3C 1py -0.000063 -0.000031 -0.000028 -0.000055 -0.000062 -0.000021 3C 2pz -0.000750 -0.000526 -0.000315 -0.000342 -0.000776 -0.000226 3C 2px -0.000549 -0.000331 -0.000223 -0.000234 -0.000418 -0.000143 3C 2py 0.001500 0.000779 0.000557 0.000937 0.001239 0.000402 3C 3pz 0.000106 0.000253 -0.000167 -0.000187 0.000180 -0.000079 3C 3px 0.000322 0.000191 -0.000014 -0.000183 -0.000033 -0.000148 3C 3py -0.000383 0.000055 0.000320 -0.000102 -0.000044 0.000203 3C 1dz2 0.000005 -0.000004 0.000001 0.000007 0.000002 0.000003 3C 1dxz -0.000007 -0.000012 -0.000001 -0.000006 -0.000015 -0.000004 3C 1dyz 0.000027 0.000015 0.000012 0.000013 0.000016 0.000007 3C 1dx2y2 0.000021 0.000011 0.000007 0.000006 0.000013 0.000002 3C 1dxy 0.000022 0.000012 0.000003 0.000011 0.000018 0.000007 3C 2dz2 0.000144 0.000064 0.000016 0.000115 0.000105 0.000064 3C 2dxz -0.000153 -0.000074 -0.000037 -0.000066 -0.000154 -0.000091 3C 2dyz 0.000504 0.000286 0.000206 0.000272 0.000438 0.000125 3C 2dx2y2 0.000339 0.000187 0.000175 0.000191 0.000252 0.000072 3C 2dxy 0.000270 0.000144 0.000100 0.000178 0.000261 0.000123 3C 1f0 0.000050 0.000030 0.000024 0.000030 0.000040 0.000016 3C 1f+1 -0.000005 -0.000008 -0.000009 -0.000001 -0.000004 -0.000001 3C 1f-1 0.000009 0.000010 0.000008 -0.000013 0.000005 -0.000005 3C 1f+2 0.000074 0.000041 0.000045 0.000026 0.000042 0.000011 3C 1f-2 0.000039 0.000025 0.000015 0.000032 0.000050 0.000029 3C 1f+3 -0.000043 -0.000018 -0.000011 -0.000038 -0.000056 -0.000038 3C 1f-3 0.000039 0.000019 0.000028 0.000009 0.000001 -0.000007 4C 1s -0.000005 0.000010 -0.000004 -0.000010 0.000007 -0.000004 4C 2s 0.000005 -0.000008 -0.000015 0.000010 -0.000007 -0.000012 4C 3s -0.000324 0.000627 -0.000093 -0.000621 0.000432 -0.000178 4C 4s 0.001483 -0.003066 0.001160 0.003117 -0.002167 0.001574 4C 5s -0.000852 0.000329 0.000373 0.000180 -0.000106 0.000606 4C 1pz 0.000043 -0.000082 0.000048 0.000071 -0.000054 0.000060 4C 1px 0.000022 -0.000035 0.000052 0.000017 -0.000017 -0.000028 4C 1py 0.000047 -0.000056 0.000053 0.000060 -0.000023 0.000027 4C 2pz -0.000657 0.001082 -0.000570 -0.001124 0.000744 -0.000321 4C 2px -0.000480 0.000583 -0.000094 -0.000320 0.000177 -0.000180 4C 2py -0.000569 0.000839 -0.000388 -0.000765 0.000480 -0.000266 4C 3pz 0.000108 -0.000399 -0.000293 0.001378 -0.000170 -0.000550 4C 3px -0.000346 0.000411 -0.000545 0.000314 -0.000070 0.000279 4C 3py -0.000563 -0.000305 -0.000367 0.000661 -0.000518 -0.000198 4C 1dz2 -0.000019 -0.000009 -0.000001 -0.000051 -0.000014 -0.000008 4C 1dxz -0.000029 0.000008 -0.000016 0.000016 -0.000027 -0.000005 4C 1dyz -0.000012 0.000040 -0.000002 -0.000025 0.000045 0.000001 4C 1dx2y2 -0.000026 -0.000008 0.000015 -0.000018 -0.000015 0.000017 4C 1dxy -0.000010 0.000031 0.000003 -0.000005 -0.000011 0.000011 4C 2dz2 0.000409 -0.000402 0.000062 0.000463 -0.000056 0.000061 4C 2dxz 0.000005 0.000169 0.000021 0.000204 -0.000038 -0.000086 4C 2dyz 0.000316 -0.000698 0.000166 0.000598 -0.000539 0.000137 4C 2dx2y2 0.000049 0.000070 0.000037 0.000057 0.000131 0.000086 4C 2dxy -0.000010 -0.000073 0.000065 0.000262 -0.000165 0.000076 4C 1f0 0.000021 -0.000023 0.000033 -0.000074 0.000086 -0.000076 4C 1f+1 -0.000039 0.000127 -0.000083 0.000026 -0.000021 0.000011 4C 1f-1 -0.000026 0.000068 -0.000042 -0.000105 0.000069 -0.000060 4C 1f+2 0.000041 -0.000041 0.000010 0.000098 -0.000059 0.000086 4C 1f-2 -0.000076 0.000110 -0.000078 0.000059 -0.000029 0.000046 4C 1f+3 -0.000036 0.000047 -0.000057 0.000064 -0.000026 0.000056 4C 1f-3 -0.000030 0.000026 -0.000037 -0.000010 0.000004 -0.000014 5C 1s -0.000010 -0.000006 -0.000004 -0.000007 -0.000009 -0.000003 5C 2s 0.000010 0.000006 -0.000014 0.000005 0.000009 -0.000013 5C 3s -0.000756 -0.000408 -0.000164 -0.000350 -0.000574 -0.000124 5C 4s 0.003720 0.001924 0.001511 0.001757 0.002900 0.001285 5C 5s 0.000317 -0.000489 0.000469 -0.000331 -0.000047 0.000402 5C 1pz 0.000044 0.000034 0.000024 0.000021 0.000053 0.000041 5C 1px 0.000041 0.000029 0.000063 0.000013 0.000032 -0.000018 5C 1py -0.000088 -0.000044 -0.000053 -0.000059 -0.000068 -0.000057 5C 2pz -0.000672 -0.000367 -0.000326 -0.000494 -0.000656 -0.000190 5C 2px -0.000536 -0.000427 -0.000193 -0.000134 -0.000416 -0.000233 5C 2py 0.001203 0.000695 0.000551 0.000800 0.001103 0.000366 5C 3pz 0.001104 -0.000164 -0.000231 0.000118 0.000096 -0.000379 5C 3px 0.000646 -0.000260 -0.000677 0.000383 0.000411 0.000277 5C 3py -0.001491 -0.000457 0.000506 0.000309 -0.000657 0.000492 5C 1dz2 0.000008 0.000029 -0.000007 -0.000032 0.000030 -0.000011 5C 1dxz -0.000028 0.000009 -0.000016 0.000002 0.000014 -0.000004 5C 1dyz 0.000043 0.000004 -0.000006 0.000047 0.000032 -0.000003 5C 1dx2y2 -0.000008 0.000017 0.000015 -0.000013 0.000030 0.000014 5C 1dxy 0.000030 0.000030 0.000013 -0.000006 -0.000011 -0.000001 5C 2dz2 -0.000192 -0.000230 -0.000105 0.000016 -0.000354 -0.000076 5C 2dxz 0.000084 -0.000053 -0.000012 0.000221 0.000120 -0.000046 5C 2dyz -0.000857 -0.000372 -0.000188 -0.000411 -0.000471 -0.000143 5C 2dx2y2 -0.000262 -0.000293 -0.000022 0.000004 -0.000285 0.000005 5C 2dxy -0.000233 -0.000133 -0.000086 -0.000288 -0.000387 0.000011 5C 1f0 0.000048 0.000036 0.000045 0.000028 0.000007 -0.000012 5C 1f+1 -0.000024 -0.000042 -0.000032 -0.000000 0.000004 -0.000001 5C 1f-1 -0.000030 -0.000009 -0.000018 0.000012 0.000060 0.000032 5C 1f+2 -0.000007 -0.000006 -0.000025 0.000085 0.000134 0.000094 5C 1f-2 0.000116 0.000082 0.000071 0.000007 0.000020 0.000024 5C 1f+3 -0.000164 -0.000067 -0.000113 0.000019 0.000011 0.000019 5C 1f-3 -0.000001 -0.000017 -0.000021 0.000087 0.000107 0.000097 6C 1s 0.000010 0.000005 -0.000004 0.000007 0.000010 -0.000004 6C 2s -0.000008 -0.000006 -0.000014 -0.000006 -0.000010 -0.000012 6C 3s 0.000614 0.000399 -0.000132 0.000437 0.000597 -0.000164 6C 4s -0.002932 -0.001937 0.001334 -0.002234 -0.002966 0.001504 6C 5s 0.000684 -0.000102 0.000333 -0.000410 0.000144 0.000548 6C 1pz 0.000057 0.000038 -0.000050 0.000019 0.000054 -0.000018 6C 1px 0.000011 0.000016 0.000016 0.000012 0.000029 -0.000055 6C 1py -0.000095 -0.000044 0.000071 -0.000058 -0.000070 0.000041 6C 2pz -0.000898 -0.000412 0.000333 -0.000440 -0.000658 0.000236 6C 2px -0.000028 -0.000208 0.000229 -0.000180 -0.000455 0.000054 6C 2py 0.001362 0.000683 -0.000581 0.000756 0.001130 -0.000377 6C 3pz -0.000014 0.000028 0.000414 0.000820 0.000284 0.000220 6C 3px 0.000602 0.000197 -0.000308 0.000493 0.000041 0.000633 6C 3py 0.000241 -0.000830 -0.000540 -0.000793 -0.000849 -0.000470 6C 1dz2 0.000012 -0.000031 -0.000012 0.000011 -0.000041 -0.000006 6C 1dxz -0.000004 -0.000003 -0.000007 0.000032 -0.000003 -0.000013 6C 1dyz -0.000054 -0.000014 0.000000 -0.000038 -0.000014 -0.000009 6C 1dx2y2 -0.000009 -0.000028 0.000019 0.000028 -0.000005 0.000010 6C 1dxy 0.000004 0.000004 0.000002 -0.000015 -0.000040 0.000010 6C 2dz2 0.000221 0.000306 -0.000088 -0.000016 0.000285 -0.000110 6C 2dxz -0.000278 -0.000048 -0.000003 -0.000139 -0.000003 -0.000035 6C 2dyz 0.000590 0.000301 -0.000192 0.000554 0.000580 -0.000129 6C 2dx2y2 0.000098 0.000181 -0.000042 0.000073 0.000411 0.000043 6C 2dxy 0.000526 0.000241 -0.000053 0.000153 0.000227 -0.000059 6C 1f0 0.000035 -0.000010 0.000003 0.000039 0.000070 -0.000041 6C 1f+1 -0.000023 -0.000015 0.000003 -0.000001 -0.000031 0.000033 6C 1f-1 0.000038 0.000047 -0.000033 -0.000028 -0.000023 0.000020 6C 1f+2 0.000122 0.000085 -0.000099 -0.000012 -0.000027 0.000036 6C 1f-2 0.000025 0.000021 -0.000029 0.000051 0.000098 -0.000063 6C 1f+3 -0.000018 -0.000020 -0.000009 -0.000110 -0.000119 0.000110 6C 1f-3 0.000139 0.000060 -0.000099 -0.000024 -0.000048 0.000028 7C 1s 0.000006 -0.000010 -0.000004 0.000009 -0.000007 -0.000003 7C 2s -0.000006 0.000010 -0.000014 -0.000009 0.000006 -0.000013 7C 3s 0.000420 -0.000757 -0.000165 0.000523 -0.000394 -0.000096 7C 4s -0.002044 0.003708 0.001526 -0.002609 0.002031 0.001159 7C 5s -0.000197 0.000073 0.000500 0.000543 0.000156 0.000470 7C 1pz 0.000049 -0.000092 -0.000074 0.000070 -0.000054 -0.000036 7C 1px 0.000003 -0.000009 0.000028 0.000015 -0.000011 -0.000046 7C 1py 0.000039 -0.000052 -0.000035 0.000061 -0.000020 -0.000043 7C 2pz -0.000726 0.001261 0.000532 -0.001091 0.000699 0.000403 7C 2px -0.000136 0.000146 0.000145 -0.000379 0.000126 -0.000028 7C 2py -0.000453 0.000776 0.000377 -0.000784 0.000431 0.000243 7C 3pz 0.001523 -0.001004 0.000662 0.000448 -0.000249 0.000211 7C 3px 0.000266 -0.000252 -0.000303 -0.000304 0.000178 0.000470 7C 3py 0.000492 -0.000939 0.000254 -0.000128 -0.000452 0.000295 7C 1dz2 0.000044 -0.000016 -0.000011 0.000016 0.000028 0.000001 7C 1dxz -0.000002 0.000018 -0.000007 0.000032 0.000007 -0.000013 7C 1dyz 0.000011 -0.000053 -0.000002 0.000021 -0.000035 0.000002 7C 1dx2y2 0.000011 0.000010 0.000021 0.000030 0.000021 0.000012 7C 1dxy 0.000010 0.000005 0.000012 0.000027 -0.000026 0.000003 7C 2dz2 -0.000330 0.000279 0.000097 -0.000534 0.000101 0.000002 7C 2dxz -0.000133 0.000139 -0.000036 -0.000027 -0.000115 0.000011 7C 2dyz -0.000376 0.000820 0.000189 -0.000514 0.000486 0.000105 7C 2dx2y2 -0.000102 -0.000024 0.000048 -0.000024 -0.000134 0.000076 7C 2dxy -0.000206 0.000342 0.000088 -0.000060 0.000072 0.000079 7C 1f0 -0.000029 0.000115 0.000075 0.000049 -0.000028 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35O 1dyz -0.000012 0.000012 0.000006 -0.000187 0.000150 0.000009 35O 1dx2y2 0.000002 0.000008 0.000010 0.000059 -0.000055 -0.000005 35O 1dxy 0.000006 -0.000007 -0.000008 -0.000049 0.000030 0.000015 35O 2dz2 -0.000010 -0.000043 -0.000008 -0.000003 0.000306 0.000193 35O 2dxz -0.000085 0.000122 0.000118 -0.000008 0.000124 -0.000264 35O 2dyz 0.000045 -0.000047 -0.000001 -0.000369 0.000106 0.000058 35O 2dx2y2 0.000027 -0.000100 -0.000080 0.000151 0.000063 -0.000036 35O 2dxy -0.000007 -0.000006 0.000018 -0.000059 0.000079 -0.000218 35O 1f0 0.000011 -0.000008 -0.000007 -0.000069 -0.000051 -0.000038 35O 1f+1 0.000000 0.000007 -0.000001 0.000032 -0.000076 0.000039 35O 1f-1 -0.000001 0.000005 0.000002 0.000086 -0.000088 -0.000050 35O 1f+2 -0.000002 0.000014 0.000010 -0.000084 -0.000028 0.000020 35O 1f-2 -0.000003 0.000008 0.000002 0.000066 -0.000074 0.000058 35O 1f+3 -0.000009 0.000013 0.000009 0.000052 -0.000018 0.000020 35O 1f-3 -0.000004 0.000004 0.000001 0.000035 0.000019 -0.000015 36 37 38 39 40 41 -1.06061 -1.05446 -1.05417 -1.05034 -1.01235 -1.01216 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.002562 -0.000017 0.000005 -0.000037 0.000770 0.000812 0Cu 2s -0.008259 0.000045 -0.000007 0.000117 -0.002578 -0.002631 0Cu 3s 0.018979 -0.000138 0.000054 -0.000273 0.005542 0.006002 0Cu 4s 0.015245 -0.000015 -0.000055 -0.000213 0.005675 0.005234 0Cu 5s -0.056230 0.000035 0.000082 0.001030 -0.018806 -0.019709 0Cu 6s 0.000189 0.001325 -0.002412 -0.000006 -0.006359 -0.007027 0Cu 1pz -0.000637 0.007080 0.002506 -0.000064 0.000868 0.001295 0Cu 1px 0.002079 0.001641 0.002269 -0.000042 -0.002592 -0.003696 0Cu 1py 0.000378 0.002982 -0.007109 -0.000046 -0.000376 -0.000327 0Cu 2pz 0.001656 -0.018833 -0.006671 0.000173 -0.002290 -0.003389 0Cu 2px -0.005408 -0.004377 -0.006030 0.000112 0.006863 0.009676 0Cu 2py -0.000974 -0.007935 0.018920 0.000119 0.001037 0.000880 0Cu 3pz 0.000342 -0.001050 -0.000334 -0.000019 -0.000328 -0.000729 0Cu 3px -0.001125 -0.000166 -0.000380 0.000011 0.000761 0.001979 0Cu 3py -0.000265 -0.000428 0.000986 0.000042 -0.000253 -0.000061 0Cu 1dz2 -0.002330 0.001758 0.000610 -0.005174 0.001237 0.002123 0Cu 1dxz -0.003013 -0.002798 -0.000827 0.000789 0.002013 0.003286 0Cu 1dyz -0.000743 -0.000165 -0.001085 -0.013107 0.000162 0.000370 0Cu 1dx2y2 0.004413 -0.000511 -0.001541 -0.001795 -0.002890 -0.004754 0Cu 1dxy 0.001872 -0.001454 0.002961 -0.005172 -0.000504 -0.001070 0Cu 2dz2 -0.001544 0.001120 0.000391 -0.003417 0.000523 0.001243 0Cu 2dxz -0.002012 -0.001756 -0.000525 0.000486 0.000895 0.001858 0Cu 2dyz -0.000472 -0.000108 -0.000656 -0.008699 0.000058 0.000248 0Cu 2dx2y2 0.002951 -0.000323 -0.000957 -0.001200 -0.001278 -0.002675 0Cu 2dxy 0.001194 -0.000903 0.001840 -0.003452 -0.000186 -0.000689 0Cu 3dz2 -0.002904 0.001671 0.000597 -0.004265 0.001791 0.002212 0Cu 3dxz -0.003770 -0.002733 -0.000794 0.000754 0.002888 0.003772 0Cu 3dyz -0.000911 -0.000125 -0.001157 -0.010766 0.000273 0.000280 0Cu 3dx2y2 0.005489 -0.000484 -0.001565 -0.001472 -0.004168 -0.005540 0Cu 3dxy 0.002457 -0.001457 0.002981 -0.004194 -0.000793 -0.001062 0Cu 4pz -0.001825 0.012967 0.004402 0.000023 0.003581 0.005620 0Cu 4px 0.006599 0.002660 0.004370 -0.000201 -0.008408 -0.014268 0Cu 4py 0.001431 0.005361 -0.012768 -0.000342 0.001638 0.001029 0Cu 4dz2 -0.002782 0.001236 0.000538 0.000067 -0.001253 0.001059 0Cu 4dxz -0.003795 -0.000686 0.000245 0.000243 -0.002687 0.000614 0Cu 4dyz -0.000618 0.003157 0.001568 0.000368 -0.000291 -0.000017 0Cu 4dx2y2 0.006025 0.000885 -0.000931 -0.000382 0.006058 0.001683 0Cu 4dxy 0.003011 0.001452 0.000275 0.000104 0.004895 0.004733 0Cu 1f0 -0.000076 -0.000023 -0.000277 -0.000065 -0.000096 -0.000117 0Cu 1f+1 0.000059 0.000061 -0.000020 0.000086 0.000065 0.000082 0Cu 1f-1 0.000008 0.000424 -0.000178 -0.000103 0.000004 0.000015 0Cu 1f+2 0.000088 -0.000291 -0.000244 -0.000066 0.000129 0.000165 0Cu 1f-2 0.000036 0.000092 -0.000287 0.000193 0.000029 0.000041 0Cu 1f+3 0.000108 0.000121 0.000201 -0.000017 0.000153 0.000194 0Cu 1f-3 0.000068 0.000004 -0.000071 -0.000118 0.000056 0.000068 1Cu 1s 0.002401 -0.000004 -0.000012 -0.000027 -0.001009 0.000532 1Cu 2s -0.007830 0.000022 0.000032 0.000087 0.003384 -0.001715 1Cu 3s 0.017608 -0.000019 -0.000105 -0.000203 -0.007245 0.003949 1Cu 4s 0.014874 -0.000103 -0.000004 -0.000159 -0.007322 0.003242 1Cu 5s -0.053282 0.000345 0.000169 0.000819 0.024385 -0.012670 1Cu 6s 0.000494 -0.001276 0.002310 0.000016 0.008317 -0.004608 1Cu 1pz 0.000693 0.006760 0.002366 0.000031 0.001253 -0.000953 1Cu 1px -0.002032 0.001584 0.002160 0.000058 -0.003648 0.002665 1Cu 1py -0.000379 0.002855 -0.006763 -0.000051 -0.000456 0.000180 1Cu 2pz -0.001803 -0.017903 -0.006272 -0.000085 -0.003290 0.002483 1Cu 2px 0.005278 -0.004205 -0.005713 -0.000154 0.009612 -0.006943 1Cu 2py 0.000979 -0.007562 0.017920 0.000139 0.001252 -0.000480 1Cu 3pz -0.000358 -0.001331 -0.000435 0.000022 -0.000572 0.000608 1Cu 3px 0.001129 -0.000242 -0.000470 -0.000020 0.001411 -0.001669 1Cu 3py 0.000258 -0.000551 0.001273 -0.000024 -0.000258 -0.000019 1Cu 1dz2 -0.002162 -0.001656 -0.000517 -0.004059 -0.001717 0.001496 1Cu 1dxz -0.002745 0.002649 0.000777 0.000588 -0.002786 0.002317 1Cu 1dyz -0.000686 0.000091 0.001160 -0.010181 -0.000258 0.000276 1Cu 1dx2y2 0.004062 0.000437 0.001458 -0.001396 0.003978 -0.003335 1Cu 1dxy 0.001715 0.001315 -0.002736 -0.004063 0.000748 -0.000794 1Cu 2dz2 -0.001366 -0.001051 -0.000327 -0.002753 -0.000842 0.000955 1Cu 2dxz -0.001746 0.001652 0.000492 0.000365 -0.001376 0.001405 1Cu 2dyz -0.000420 0.000058 0.000708 -0.006951 -0.000136 0.000209 1Cu 2dx2y2 0.002584 0.000273 0.000901 -0.000957 0.001954 -0.002010 1Cu 2dxy 0.001035 0.000809 -0.001687 -0.002789 0.000374 -0.000569 1Cu 3dz2 -0.002826 -0.001678 -0.000552 -0.004143 -0.002376 0.001490 1Cu 3dxz -0.003608 0.002761 0.000794 0.000691 -0.003950 0.002637 1Cu 3dyz -0.000899 0.000049 0.001268 -0.010386 -0.000338 0.000165 1Cu 3dx2y2 0.005296 0.000430 0.001562 -0.001403 0.005695 -0.003872 1Cu 3dxy 0.002359 0.001393 -0.002942 -0.004085 0.001101 -0.000764 1Cu 4pz 0.001923 0.012428 0.004200 -0.000074 0.005291 -0.004236 1Cu 4px -0.006440 0.002571 0.004215 0.000263 -0.012585 0.010807 1Cu 4py -0.001352 0.005137 -0.012251 0.000146 0.001843 -0.000413 1Cu 4dz2 -0.002715 -0.001112 -0.000447 -0.000112 0.000858 0.001401 1Cu 4dxz -0.003661 0.000584 -0.000278 0.000225 0.002283 0.001501 1Cu 4dyz -0.000655 -0.003010 -0.001471 -0.000036 0.000163 0.000157 1Cu 4dx2y2 0.005790 -0.000873 0.000835 -0.000369 -0.006268 -0.000387 1Cu 4dxy 0.002805 -0.001430 -0.000151 -0.000029 -0.006162 0.002887 1Cu 1f0 0.000071 -0.000029 -0.000293 0.000059 -0.000125 0.000076 1Cu 1f+1 -0.000055 0.000053 -0.000025 -0.000083 0.000085 -0.000054 1Cu 1f-1 -0.000005 0.000445 -0.000186 0.000094 0.000011 -0.000015 1Cu 1f+2 -0.000087 -0.000296 -0.000255 0.000062 0.000172 -0.000112 1Cu 1f-2 -0.000034 0.000097 -0.000290 -0.000189 0.000042 -0.000031 1Cu 1f+3 -0.000100 0.000127 0.000202 0.000018 0.000202 -0.000129 1Cu 1f-3 -0.000065 -0.000001 -0.000065 0.000113 0.000073 -0.000045 2C 1s 0.004566 0.006473 -0.001484 0.004723 -0.000041 -0.000260 2C 2s 0.009504 0.013481 -0.003083 0.009833 -0.000084 -0.000551 2C 3s -0.014049 -0.019872 0.004476 -0.014715 0.000106 0.000562 2C 4s -0.010922 -0.014855 0.003705 -0.009582 0.000069 0.002717 2C 5s 0.017418 0.028976 -0.007155 -0.012065 -0.003851 -0.001649 2C 1pz -0.007366 -0.010295 0.002363 -0.007480 0.000125 0.000399 2C 1px -0.001509 -0.002079 0.000482 -0.001529 -0.000202 -0.000018 2C 1py -0.004878 -0.006903 0.001558 -0.004958 0.000006 0.000245 2C 2pz -0.001988 -0.003605 0.001179 -0.001943 0.000133 0.001741 2C 2px -0.000253 -0.000905 0.000418 -0.000298 -0.000140 0.000293 2C 2py -0.001423 -0.001728 0.000058 -0.001383 -0.000080 0.000903 2C 3pz 0.002262 0.004793 -0.002144 -0.004282 -0.000488 -0.000583 2C 3px -0.000309 0.001009 -0.000860 -0.001289 -0.001738 -0.000666 2C 3py 0.003443 0.004018 0.001153 -0.001485 -0.000840 0.000627 2C 1dz2 -0.000292 -0.000392 0.000143 -0.000294 0.000015 0.000050 2C 1dxz -0.000102 -0.000149 0.000044 -0.000095 -0.000021 -0.000003 2C 1dyz -0.000550 -0.000742 0.000151 -0.000557 0.000003 0.000043 2C 1dx2y2 0.000080 0.000139 0.000026 0.000075 -0.000006 -0.000020 2C 1dxy -0.000150 -0.000189 0.000064 -0.000154 -0.000025 -0.000006 2C 2dz2 -0.000143 -0.000268 -0.000059 0.000026 0.000146 0.000425 2C 2dxz -0.000030 0.000216 -0.000095 -0.000014 -0.000265 0.000121 2C 2dyz 0.000182 -0.000445 0.000242 0.000421 0.000105 0.000633 2C 2dx2y2 -0.000242 -0.000584 0.000020 -0.000259 0.000057 -0.000152 2C 2dxy -0.000124 -0.000444 0.000108 -0.000052 -0.000169 0.000055 2C 1f0 0.000093 0.000134 -0.000006 0.000100 0.000047 0.000057 2C 1f+1 0.000278 0.000394 -0.000063 0.000288 -0.000049 0.000021 2C 1f-1 -0.000194 -0.000277 0.000056 -0.000123 0.000023 0.000076 2C 1f+2 -0.000138 -0.000166 0.000047 -0.000171 -0.000024 -0.000048 2C 1f-2 -0.000160 -0.000232 0.000050 -0.000154 -0.000058 -0.000000 2C 1f+3 0.000024 0.000047 -0.000007 0.000054 -0.000029 -0.000024 2C 1f-3 0.000164 0.000202 -0.000047 0.000149 0.000002 0.000028 3C 1s 0.004446 0.001410 0.006501 -0.004841 0.000080 -0.000224 3C 2s 0.009253 0.002929 0.013537 -0.010078 0.000164 -0.000473 3C 3s -0.013702 -0.004277 -0.019966 0.015096 -0.000127 0.000465 3C 4s -0.010534 -0.003364 -0.014833 0.009742 -0.000883 0.002485 3C 5s 0.018523 0.006327 0.031230 0.010211 0.005228 0.001605 3C 1pz -0.004182 -0.001298 -0.006095 0.004464 -0.000006 0.000185 3C 1px -0.002859 -0.000894 -0.004163 0.003064 -0.000262 0.000146 3C 1py 0.007125 0.002230 0.010256 -0.007617 0.000063 -0.000315 3C 2pz -0.001165 0.000030 -0.001525 0.001254 -0.000105 0.000865 3C 2px -0.000831 -0.000201 -0.001011 0.000851 -0.000354 0.000569 3C 2py 0.001638 0.001083 0.003303 -0.001660 0.000528 -0.001406 3C 3pz 0.003131 -0.001310 0.003883 0.001146 0.000885 0.000631 3C 3px 0.001991 -0.000216 0.002111 0.000860 -0.001561 0.000351 3C 3py -0.002363 -0.002147 -0.005394 -0.003897 -0.001623 -0.000454 3C 1dz2 0.000150 0.000105 0.000183 -0.000166 0.000008 -0.000001 3C 1dxz -0.000134 -0.000000 -0.000209 0.000137 -0.000020 0.000027 3C 1dyz 0.000480 0.000129 0.000661 -0.000511 -0.000001 -0.000029 3C 1dx2y2 0.000224 0.000094 0.000329 -0.000235 -0.000000 -0.000023 3C 1dxy 0.000294 0.000092 0.000411 -0.000308 0.000029 -0.000034 3C 2dz2 0.000179 -0.000033 0.000523 -0.000033 0.000192 -0.000090 3C 2dxz 0.000178 -0.000042 0.000243 -0.000203 -0.000208 0.000178 3C 2dyz -0.000198 0.000227 0.000453 0.000406 0.000171 -0.000437 3C 2dx2y2 0.000008 -0.000160 -0.000279 0.000153 -0.000124 -0.000352 3C 2dxy -0.000131 0.000050 0.000039 0.000248 0.000373 -0.000305 3C 1f0 0.000222 0.000059 0.000309 -0.000179 0.000012 -0.000016 3C 1f+1 0.000093 0.000027 0.000097 -0.000066 0.000006 0.000021 3C 1f-1 -0.000049 -0.000030 -0.000044 0.000055 -0.000013 -0.000002 3C 1f+2 0.000172 0.000039 0.000259 -0.000146 -0.000036 -0.000036 3C 1f-2 -0.000090 -0.000022 -0.000108 0.000130 0.000052 -0.000045 3C 1f+3 0.000082 0.000017 0.000101 -0.000116 -0.000075 0.000054 3C 1f-3 -0.000280 -0.000070 -0.000420 0.000318 -0.000048 -0.000022 4C 1s 0.031364 0.043384 -0.009952 0.031150 -0.000235 -0.001508 4C 2s 0.066443 0.091988 -0.021100 0.066040 -0.000504 -0.003188 4C 3s -0.107531 -0.150208 0.034447 -0.107486 0.000892 0.003419 4C 4s -0.071070 -0.092800 0.021342 -0.069581 0.000563 0.015361 4C 5s -0.004200 -0.007532 0.001457 0.005303 0.000975 0.008485 4C 1pz -0.028934 -0.039450 0.009304 -0.028175 0.001537 0.001630 4C 1px -0.007510 -0.010265 0.002538 -0.007460 -0.004079 -0.001269 4C 1py -0.020591 -0.028184 0.006053 -0.020071 -0.000692 0.000457 4C 2pz -0.008330 -0.009587 0.002649 -0.005065 -0.000569 0.004356 4C 2px -0.002194 -0.003593 0.000872 -0.001519 0.002076 0.001675 4C 2py -0.006308 -0.008004 0.001256 -0.004121 0.000597 0.003554 4C 3pz 0.007585 0.020733 -0.001776 -0.010667 -0.005937 -0.000188 4C 3px 0.002163 0.002781 0.000430 -0.001700 0.006660 0.002587 4C 3py 0.004379 0.011999 -0.006740 -0.007502 -0.000489 0.000197 4C 1dz2 0.001567 0.002149 -0.000550 0.001568 0.000133 -0.000016 4C 1dxz 0.003309 0.004524 -0.001073 0.003229 -0.000248 -0.000232 4C 1dyz -0.001848 -0.002552 0.000616 -0.001726 0.000031 0.000191 4C 1dx2y2 -0.005508 -0.007568 0.001686 -0.005396 0.000043 0.000291 4C 1dxy -0.003294 -0.004538 0.001034 -0.003200 -0.000175 0.000118 4C 2dz2 -0.001102 -0.000992 0.001010 -0.001034 -0.000176 -0.001207 4C 2dxz 0.000435 0.000514 0.000269 0.000780 0.000266 -0.001536 4C 2dyz -0.002367 -0.002760 0.000170 -0.002699 -0.000074 -0.000687 4C 2dx2y2 -0.001289 -0.001667 0.001054 -0.001777 -0.000135 0.002155 4C 2dxy -0.001236 -0.001659 0.000407 -0.001577 0.000372 0.000976 4C 1f0 0.001262 0.001791 -0.000341 0.001268 -0.000017 -0.000175 4C 1f+1 0.002635 0.003715 -0.000829 0.002648 -0.000019 -0.000333 4C 1f-1 0.001398 0.001942 -0.000418 0.001340 -0.000039 -0.000035 4C 1f+2 -0.002392 -0.003339 0.000828 -0.002380 -0.000015 0.000295 4C 1f-2 0.000390 0.000524 -0.000084 0.000367 0.000052 0.000049 4C 1f+3 -0.000139 -0.000197 0.000014 -0.000151 -0.000022 0.000077 4C 1f-3 0.002160 0.003061 -0.000705 0.002167 -0.000055 -0.000298 5C 1s 0.030543 0.009468 0.043525 -0.031933 0.000455 -0.001302 5C 2s 0.064697 0.020071 0.092278 -0.067691 0.000967 -0.002743 5C 3s -0.104476 -0.032613 -0.150345 0.109841 -0.001383 0.002576 5C 4s -0.070010 -0.020932 -0.094335 0.072561 -0.002808 0.015322 5C 5s -0.004318 -0.000865 -0.008794 -0.004564 -0.003975 0.010462 5C 1pz -0.016898 -0.004767 -0.023809 0.017281 0.001160 0.000535 5C 1px -0.013105 -0.003970 -0.018514 0.013573 -0.004505 0.000603 5C 1py 0.028135 0.008896 0.039461 -0.028833 -0.000531 -0.000886 5C 2pz -0.005272 -0.001009 -0.006890 0.003646 -0.001426 0.002293 5C 2px -0.003724 -0.000683 -0.004088 0.002752 0.002362 0.002517 5C 2py 0.008186 0.002685 0.010176 -0.005416 0.001753 -0.004465 5C 3pz 0.004290 0.005809 0.011045 0.006023 -0.000775 0.002662 5C 3px 0.003250 0.003437 0.009038 0.003833 0.010396 0.002439 5C 3py -0.008351 -0.000893 -0.020889 -0.009711 -0.000939 -0.004262 5C 1dz2 0.003614 0.001062 0.005137 -0.003723 0.000123 -0.000198 5C 1dxz 0.003149 0.000951 0.004466 -0.003272 -0.000063 -0.000160 5C 1dyz 0.003072 0.000982 0.004344 -0.003070 -0.000046 -0.000183 5C 1dx2y2 -0.004655 -0.001469 -0.006571 0.004823 -0.000214 0.000201 5C 1dxy -0.000957 -0.000302 -0.001352 0.001008 0.000248 -0.000002 5C 2dz2 0.001698 0.001249 0.001886 -0.002085 0.000085 -0.001109 5C 2dxz 0.000505 0.000596 0.000792 -0.000750 0.000372 -0.001199 5C 2dyz 0.002625 0.000308 0.003457 -0.003343 0.000131 -0.000122 5C 2dx2y2 -0.000012 0.000425 -0.000248 0.000509 -0.000109 0.002432 5C 2dxy 0.000663 0.000160 0.000526 -0.000636 -0.000821 0.000720 5C 1f0 0.000308 0.000116 0.000493 -0.000377 0.000086 -0.000119 5C 1f+1 0.001565 0.000522 0.002285 -0.001685 0.000013 -0.000263 5C 1f-1 -0.000195 -0.000151 -0.000258 0.000202 0.000028 0.000018 5C 1f+2 -0.000833 -0.000223 -0.001196 0.000848 -0.000003 -0.000024 5C 1f-2 -0.002186 -0.000735 -0.003177 0.002294 -0.000115 0.000192 5C 1f+3 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-0.001848 32O 2dyz 0.000049 -0.000138 -0.000045 0.000066 0.001608 -0.001154 32O 2dx2y2 -0.000336 0.000048 0.000016 -0.000014 0.000433 -0.000323 32O 2dxy -0.000051 -0.000015 -0.000102 0.000028 -0.005296 0.003783 32O 1f0 -0.000054 -0.000004 -0.000010 0.000005 0.001845 -0.001322 32O 1f+1 0.000036 -0.000021 -0.000004 0.000006 -0.001136 0.000814 32O 1f-1 -0.000044 -0.000001 -0.000006 0.000008 0.002562 -0.001835 32O 1f+2 0.000058 0.000005 0.000003 -0.000006 -0.001511 0.001083 32O 1f-2 -0.000016 0.000011 0.000007 -0.000011 0.001280 -0.000916 32O 1f+3 0.000046 -0.000002 -0.000010 0.000004 -0.000745 0.000537 32O 1f-3 0.000035 -0.000012 0.000006 0.000007 -0.001000 0.000717 33O 1s 0.031466 -0.043316 0.009470 0.031354 0.002540 -0.001203 33O 2s 0.074340 -0.102409 0.022390 0.074138 0.005995 -0.002874 33O 3s -0.105986 0.147063 -0.032169 -0.106451 -0.008418 0.004617 33O 4s -0.144113 0.192742 -0.042013 -0.141407 -0.012096 0.003854 33O 5s -0.040285 0.077676 -0.017581 -0.045442 -0.006820 -0.004893 33O 1pz -0.019604 0.029030 -0.005762 -0.021434 -0.001090 0.001359 33O 1px 0.032415 -0.044862 0.010191 0.032572 0.001570 -0.001854 33O 1py 0.001215 -0.000787 -0.000784 0.000101 -0.000003 0.000151 33O 2pz -0.014517 0.022436 -0.004284 -0.016668 -0.000361 0.000645 33O 2px 0.026372 -0.037186 0.008533 0.026831 0.001645 -0.000556 33O 2py 0.001909 -0.001858 -0.000532 0.000821 0.000518 0.000083 33O 3pz -0.007380 0.003765 -0.001051 -0.004678 -0.002841 -0.003456 33O 3px 0.005455 -0.010876 0.001663 0.004179 0.001041 0.003276 33O 3py -0.002334 -0.001627 0.001491 -0.001381 -0.001080 -0.000327 33O 1dz2 -0.000219 0.000181 -0.000084 -0.000223 -0.000008 0.000026 33O 1dxz 0.001684 -0.002385 0.000484 0.001746 0.000112 -0.000081 33O 1dyz -0.000235 0.000144 -0.000018 -0.000221 -0.000005 0.000040 33O 1dx2y2 -0.001089 0.001556 -0.000397 -0.001122 -0.000056 0.000058 33O 1dxy 0.000077 -0.000136 0.000050 0.000097 0.000023 0.000017 33O 2dz2 -0.000471 0.001158 -0.000308 -0.000461 -0.000317 -0.000219 33O 2dxz 0.004358 -0.006289 0.001339 0.004649 0.000435 0.000254 33O 2dyz -0.001097 0.002343 -0.000476 -0.001127 -0.000300 -0.000277 33O 2dx2y2 -0.003002 0.004174 -0.000939 -0.003222 -0.000193 -0.000086 33O 2dxy -0.000007 0.000099 -0.000036 -0.000009 0.000034 0.000004 33O 1f0 0.000436 -0.000623 0.000141 0.000445 0.000028 -0.000004 33O 1f+1 0.000498 -0.000690 0.000164 0.000501 0.000069 0.000003 33O 1f-1 -0.000025 -0.000038 0.000015 0.000000 0.000020 0.000019 33O 1f+2 -0.000910 0.001316 -0.000281 -0.000949 -0.000072 0.000012 33O 1f-2 0.000170 -0.000252 0.000045 0.000189 0.000022 0.000006 33O 1f+3 -0.000504 0.000704 -0.000152 -0.000518 -0.000022 0.000019 33O 1f-3 -0.000004 0.000005 -0.000015 -0.000021 0.000021 0.000010 34O 1s 0.028816 -0.009320 -0.040480 -0.030032 -0.002063 -0.001750 34O 2s 0.068034 -0.022018 -0.095655 -0.070973 -0.004846 -0.004165 34O 3s -0.096605 0.031465 0.137001 0.101603 0.006438 0.006416 34O 4s -0.131966 0.041587 0.179229 0.135033 0.011076 0.006433 34O 5s -0.035795 0.015327 0.073326 0.043071 0.008776 -0.003651 34O 1pz 0.005189 -0.000628 -0.006647 -0.004560 -0.000113 -0.000256 34O 1px -0.035194 0.011833 0.050699 0.037958 0.001154 0.002605 34O 1py 0.002018 -0.000384 -0.004521 -0.003679 -0.000090 -0.000425 34O 2pz 0.004938 -0.000539 -0.006379 -0.004267 -0.000655 -0.000074 34O 2px -0.027554 0.009401 0.040718 0.030415 0.001502 0.001103 34O 2py 0.000276 0.000257 -0.002085 -0.002022 0.000422 -0.000010 34O 3pz -0.001150 -0.001710 -0.003296 0.000439 0.001166 0.000227 34O 3px -0.008089 0.002719 0.010011 0.006233 0.006133 -0.004883 34O 3py 0.003660 -0.000884 0.002161 -0.002096 -0.002531 0.000333 34O 1dz2 0.000949 -0.000373 -0.001304 -0.001022 -0.000036 -0.000074 34O 1dxz 0.000244 -0.000090 -0.000411 -0.000257 -0.000012 -0.000014 34O 1dyz -0.000123 0.000101 0.000326 0.000151 0.000048 -0.000023 34O 1dx2y2 -0.001692 0.000537 0.002504 0.001830 0.000071 0.000112 34O 1dxy 0.000514 -0.000131 -0.000627 -0.000563 -0.000030 -0.000039 34O 2dz2 0.002740 -0.000982 -0.004213 -0.003044 -0.000458 0.000145 34O 2dxz 0.000703 -0.000224 -0.000751 -0.000810 0.000132 -0.000027 34O 2dyz 0.000433 -0.000271 -0.001283 -0.000457 -0.000281 0.000159 34O 2dx2y2 -0.004077 0.001289 0.005730 0.004590 0.000547 -0.000098 34O 2dxy 0.001442 -0.000594 -0.002619 -0.001532 -0.000496 0.000154 34O 1f0 -0.000236 0.000099 0.000383 0.000277 0.000009 0.000002 34O 1f+1 0.000730 -0.000234 -0.001042 -0.000782 -0.000062 -0.000025 34O 1f-1 -0.000099 0.000028 0.000149 0.000113 0.000019 -0.000003 34O 1f+2 0.000099 -0.000037 -0.000106 -0.000093 0.000027 -0.000011 34O 1f-2 -0.000067 0.000032 0.000135 0.000064 0.000034 -0.000007 34O 1f+3 0.000840 -0.000280 -0.001246 -0.000914 -0.000076 -0.000027 34O 1f-3 -0.000388 0.000138 0.000545 0.000407 0.000061 0.000010 35O 1s 0.029641 -0.040783 0.008915 0.029450 -0.001755 -0.000806 35O 2s 0.069990 -0.096384 0.021064 0.069606 -0.004109 -0.001931 35O 3s -0.099449 0.138162 -0.030128 -0.099690 0.005216 0.003198 35O 4s -0.135720 0.180429 -0.039719 -0.132474 0.010687 0.002173 35O 5s -0.037201 0.072756 -0.015068 -0.042559 0.005565 -0.005236 35O 1pz 0.001608 -0.000664 0.000691 0.000135 -0.000049 0.000119 35O 1px -0.034387 0.048296 -0.010199 -0.035051 0.000073 0.001968 35O 1py -0.012413 0.018164 -0.004874 -0.013637 -0.000017 0.000828 35O 2pz 0.002648 -0.002137 0.001105 0.001030 -0.000733 0.000073 35O 2px -0.027318 0.039156 -0.008130 -0.028457 0.000562 0.000839 35O 2py -0.008970 0.013545 -0.003876 -0.010394 -0.000052 0.000225 35O 3pz -0.003117 -0.003737 -0.000328 -0.001614 0.005093 -0.001724 35O 3px -0.006966 0.007996 -0.002638 -0.005219 0.006534 -0.005973 35O 3py -0.004563 0.001131 0.000812 -0.003159 0.004061 -0.002495 35O 1dz2 0.001071 -0.001611 0.000287 0.001110 -0.000016 -0.000047 35O 1dxz -0.000232 0.000270 -0.000070 -0.000250 0.000066 -0.000033 35O 1dyz 0.000008 -0.000184 0.000081 0.000021 -0.000002 0.000014 35O 1dx2y2 -0.001258 0.001801 -0.000412 -0.001283 0.000013 0.000069 35O 1dxy -0.001305 0.001771 -0.000420 -0.001341 0.000047 0.000052 35O 2dz2 0.002424 -0.003057 0.000641 0.002603 -0.000388 0.000164 35O 2dxz -0.000313 0.000680 -0.000182 -0.000291 0.000140 0.000013 35O 2dyz -0.000694 0.001772 -0.000383 -0.000694 0.000251 -0.000160 35O 2dx2y2 -0.003195 0.004365 -0.001016 -0.003460 0.000411 -0.000232 35O 2dxy -0.003374 0.005053 -0.001091 -0.003606 0.000565 -0.000276 35O 1f0 0.000054 -0.000065 0.000029 0.000051 -0.000034 0.000011 35O 1f+1 0.000674 -0.000953 0.000212 0.000684 -0.000034 -0.000015 35O 1f-1 0.000400 -0.000625 0.000133 0.000438 -0.000040 0.000007 35O 1f+2 -0.000070 0.000123 -0.000029 -0.000065 0.000051 -0.000017 35O 1f-2 -0.000063 0.000051 -0.000014 -0.000063 0.000019 -0.000005 35O 1f+3 0.000356 -0.000516 0.000132 0.000379 -0.000002 -0.000007 35O 1f-3 0.000893 -0.001245 0.000264 0.000919 -0.000053 -0.000012 42 43 44 45 46 47 -0.97318 -0.96733 -0.96698 -0.96418 -0.72211 -0.71919 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.002601 -0.000028 -0.000018 -0.000050 -0.002465 0.000025 0Cu 2s 0.008508 0.000076 0.000040 0.000165 0.007843 -0.000068 0Cu 3s -0.019094 -0.000238 -0.000171 -0.000367 -0.018631 0.000204 0Cu 4s -0.017428 -0.000038 0.000065 -0.000350 -0.016397 0.000064 0Cu 5s 0.066147 -0.000839 -0.002114 0.001272 0.058880 -0.000213 0Cu 6s 0.003905 0.001711 0.002697 0.000215 -0.001228 -0.002648 0Cu 1pz 0.000253 0.007348 -0.003183 -0.000054 0.000395 -0.005163 0Cu 1px -0.000876 0.001650 -0.002472 -0.000012 -0.001351 -0.001116 0Cu 1py -0.000073 0.003690 0.007362 -0.000074 -0.000203 -0.002675 0Cu 2pz -0.000632 -0.019669 0.008522 0.000150 -0.001045 0.014022 0Cu 2px 0.002196 -0.004417 0.006619 0.000031 0.003576 0.003039 0Cu 2py 0.000159 -0.009884 -0.019716 0.000195 0.000524 0.007268 0Cu 3pz -0.000375 -0.001031 0.000435 -0.000033 -0.000238 0.000766 0Cu 3px 0.001281 -0.000233 0.000306 0.000009 0.000844 0.000116 0Cu 3py 0.000288 -0.000468 -0.000949 0.000031 0.000229 0.000383 0Cu 1dz2 0.004009 0.001037 -0.000509 -0.006681 0.003606 -0.001791 0Cu 1dxz 0.005205 -0.001598 0.000563 0.001043 0.004656 0.002859 0Cu 1dyz 0.001305 0.000018 0.000405 -0.017063 0.001194 0.000113 0Cu 1dx2y2 -0.007643 -0.000211 0.000934 -0.002401 -0.006807 0.000396 0Cu 1dxy -0.003089 -0.000945 -0.001735 -0.006778 -0.002804 0.001814 0Cu 2dz2 0.002709 0.000557 -0.000284 -0.004331 0.002221 -0.001037 0Cu 2dxz 0.003512 -0.000807 0.000287 0.000662 0.002883 0.001624 0Cu 2dyz 0.000869 0.000062 0.000124 -0.011058 0.000728 0.000063 0Cu 2dx2y2 -0.005175 -0.000102 0.000461 -0.001571 -0.004219 0.000235 0Cu 2dxy -0.002085 -0.000441 -0.000876 -0.004407 -0.001691 0.001022 0Cu 3dz2 0.003738 0.001168 -0.000546 -0.005058 0.003201 -0.001392 0Cu 3dxz 0.004913 -0.001962 0.000685 0.000835 0.004187 0.002348 0Cu 3dyz 0.001183 -0.000216 0.000778 -0.013013 0.000954 0.000082 0Cu 3dx2y2 -0.007146 -0.000304 0.001169 -0.001835 -0.006107 0.000276 0Cu 3dxy -0.002860 -0.001307 -0.002137 -0.005153 -0.002648 0.001519 0Cu 4pz 0.002771 0.016402 -0.007157 -0.000073 0.001050 -0.014332 0Cu 4px -0.009520 0.004080 -0.004637 -0.000122 -0.004818 -0.002870 0Cu 4py -0.001722 0.007780 0.015966 -0.000269 -0.001104 -0.007373 0Cu 4dz2 0.003038 0.002826 -0.001674 -0.001371 0.001517 -0.001559 0Cu 4dxz 0.003975 -0.003609 0.000210 0.000529 0.001517 0.001579 0Cu 4dyz 0.000488 0.003809 -0.000951 -0.003645 0.000736 -0.003224 0Cu 4dx2y2 -0.005916 0.000739 0.002891 -0.001034 -0.002757 -0.001362 0Cu 4dxy -0.003216 0.000426 -0.002483 -0.001418 -0.001564 -0.001085 0Cu 1f0 0.000063 0.000030 0.000317 -0.000042 0.000032 -0.000000 0Cu 1f+1 -0.000048 0.000148 -0.000018 0.000052 -0.000023 -0.000055 0Cu 1f-1 -0.000003 0.000539 0.000186 -0.000067 -0.000001 -0.000326 0Cu 1f+2 -0.000067 -0.000392 0.000314 -0.000041 -0.000031 0.000213 0Cu 1f-2 -0.000029 0.000127 0.000387 0.000118 -0.000012 -0.000083 0Cu 1f+3 -0.000086 0.000126 -0.000315 -0.000010 -0.000043 -0.000078 0Cu 1f-3 -0.000056 0.000059 0.000154 -0.000076 -0.000026 -0.000015 1Cu 1s 0.002685 -0.000012 -0.000039 0.000050 -0.002402 -0.000001 1Cu 2s -0.008892 0.000022 0.000108 -0.000166 0.007731 -0.000006 1Cu 3s 0.019503 -0.000118 -0.000318 0.000364 -0.017985 -0.000030 1Cu 4s 0.018761 0.000078 -0.000079 0.000356 -0.016593 0.000098 1Cu 5s -0.069532 -0.001311 -0.001560 -0.001244 0.058257 -0.000407 1Cu 6s -0.003925 0.001810 0.002850 -0.000316 -0.001186 0.002650 1Cu 1pz 0.000372 -0.007741 0.003329 -0.000095 -0.000463 -0.005130 1Cu 1px -0.000976 -0.001746 0.002603 -0.000080 0.001329 -0.001124 1Cu 1py -0.000135 -0.003881 -0.007741 0.000109 0.000218 -0.002655 1Cu 2pz -0.000946 0.020632 -0.008875 0.000261 0.001228 0.013869 1Cu 2px 0.002449 0.004656 -0.006939 0.000212 -0.003516 0.003047 1Cu 2py 0.000324 0.010350 0.020643 -0.000294 -0.000566 0.007181 1Cu 3pz -0.000423 0.001457 -0.000617 -0.000032 0.000254 0.001048 1Cu 3px 0.001390 0.000331 -0.000464 0.000025 -0.000844 0.000182 1Cu 3py 0.000311 0.000679 0.001375 0.000002 -0.000223 0.000531 1Cu 1dz2 -0.004031 0.001078 -0.000364 0.005667 0.003400 0.001741 1Cu 1dxz -0.005220 -0.001718 0.000630 -0.000865 0.004352 -0.002726 1Cu 1dyz -0.001275 0.000039 0.000846 0.014293 0.001064 0.000132 1Cu 1dx2y2 0.007693 -0.000172 0.000996 0.002033 -0.006423 -0.000280 1Cu 1dxy 0.003108 -0.000946 -0.001735 0.005742 -0.002650 -0.001564 1Cu 2dz2 -0.002661 0.000581 -0.000187 0.003790 0.002039 0.001013 1Cu 2dxz -0.003439 -0.000881 0.000330 -0.000559 0.002626 -0.001550 1Cu 2dyz -0.000840 0.000080 0.000409 0.009572 0.000637 0.000092 1Cu 2dx2y2 0.005079 -0.000072 0.000498 0.001372 -0.003873 -0.000165 1Cu 2dxy 0.002043 -0.000437 -0.000867 0.003847 -0.001549 -0.000873 1Cu 3dz2 -0.003984 0.001287 -0.000466 0.005427 0.003195 0.001427 1Cu 3dxz -0.005196 -0.002196 0.000786 -0.000875 0.004106 -0.002397 1Cu 3dyz -0.001261 -0.000184 0.001192 0.013802 0.000958 0.000078 1Cu 3dx2y2 0.007589 -0.000284 0.001287 0.001928 -0.006048 -0.000191 1Cu 3dxy 0.003025 -0.001375 -0.002287 0.005531 -0.002603 -0.001415 1Cu 4pz 0.003137 -0.017259 0.007520 -0.000136 -0.001238 -0.014624 1Cu 4px -0.010147 -0.004321 0.005034 -0.000292 0.004760 -0.002968 1Cu 4py -0.001908 -0.008198 -0.016838 0.000145 0.001119 -0.007515 1Cu 4dz2 -0.003337 0.002886 -0.001569 0.001402 0.001463 0.001607 1Cu 4dxz -0.004315 -0.003514 0.000137 -0.000538 0.001379 -0.001622 1Cu 4dyz -0.000536 0.004115 -0.000961 0.003605 0.000752 0.003530 1Cu 4dx2y2 0.006463 0.000762 0.002872 0.001008 -0.002565 0.001440 1Cu 4dxy 0.003375 0.000595 -0.002307 0.001461 -0.001451 0.001252 1Cu 1f0 0.000063 -0.000025 -0.000367 -0.000038 -0.000030 0.000002 1Cu 1f+1 -0.000048 -0.000149 0.000012 0.000057 0.000021 -0.000053 1Cu 1f-1 -0.000002 -0.000611 -0.000210 -0.000068 -0.000001 -0.000355 1Cu 1f+2 -0.000076 0.000429 -0.000356 -0.000040 0.000034 0.000225 1Cu 1f-2 -0.000031 -0.000146 -0.000422 0.000140 0.000012 -0.000090 1Cu 1f+3 -0.000086 -0.000144 0.000341 -0.000019 0.000040 -0.000085 1Cu 1f-3 -0.000060 -0.000054 -0.000158 -0.000080 0.000026 -0.000012 2C 1s 0.000225 -0.000330 -0.000051 -0.000252 0.043954 0.061396 2C 2s 0.000469 -0.000695 -0.000106 -0.000527 0.094161 0.131552 2C 3s -0.000733 0.001042 0.000149 0.000808 -0.144025 -0.201083 2C 4s -0.000255 0.000668 0.000159 0.000415 -0.163521 -0.231174 2C 5s 0.002758 -0.005329 -0.000192 0.000561 -0.029091 -0.044396 2C 1pz -0.001871 0.002652 0.000417 0.001908 -0.012987 -0.016623 2C 1px 0.004713 -0.006680 -0.001089 -0.004756 -0.002048 -0.002571 2C 1py 0.000725 -0.001027 -0.000163 -0.000719 -0.010303 -0.013380 2C 2pz -0.001234 0.001955 0.000584 0.001258 -0.009289 -0.012113 2C 2px 0.004358 -0.005641 -0.001228 -0.003927 -0.001554 -0.001667 2C 2py 0.000976 -0.001064 -0.000334 -0.000784 -0.007872 -0.011091 2C 3pz 0.000090 -0.000950 -0.000942 0.000488 -0.002946 -0.005308 2C 3px 0.001394 -0.001230 0.001213 -0.000874 -0.000179 -0.001575 2C 3py 0.000659 -0.001299 0.000473 -0.000125 -0.001212 -0.000862 2C 1dz2 -0.000489 0.000661 0.000123 0.000477 -0.000748 -0.000994 2C 1dxz 0.000786 -0.001045 -0.000184 -0.000762 -0.000327 -0.000423 2C 1dyz -0.000001 0.000018 -0.000003 0.000008 -0.001217 -0.001632 2C 1dx2y2 0.000098 -0.000129 -0.000033 -0.000095 0.000338 0.000431 2C 1dxy 0.000513 -0.000692 -0.000097 -0.000495 -0.000213 -0.000293 2C 2dz2 -0.000920 0.001285 0.000143 0.000866 -0.001182 -0.001710 2C 2dxz 0.001682 -0.002136 -0.000272 -0.001503 -0.000421 -0.000866 2C 2dyz 0.000023 0.000009 0.000034 -0.000005 -0.001896 -0.002221 2C 2dx2y2 0.000002 -0.000105 0.000025 0.000001 0.000653 0.001162 2C 2dxy 0.001302 -0.001488 -0.000210 -0.001214 -0.000273 -0.000208 2C 1f0 -0.000465 0.000587 0.000086 0.000453 -0.000777 -0.001109 2C 1f+1 0.000500 -0.000636 -0.000085 -0.000483 -0.000240 -0.000366 2C 1f-1 -0.000211 0.000304 0.000059 0.000212 -0.002383 -0.003367 2C 1f+2 0.000141 -0.000162 -0.000015 -0.000130 0.000964 0.001351 2C 1f-2 0.000645 -0.000825 -0.000152 -0.000622 -0.002007 -0.002824 2C 1f+3 0.000279 -0.000344 -0.000074 -0.000265 0.001126 0.001574 2C 1f-3 -0.000081 0.000116 0.000014 0.000088 -0.001279 -0.001791 3C 1s 0.000146 -0.000029 0.000218 0.000169 0.042743 0.008342 3C 2s 0.000312 -0.000058 0.000460 0.000356 0.091578 0.017883 3C 3s -0.000491 0.000041 -0.000720 -0.000512 -0.140523 -0.027529 3C 4s -0.000300 0.000305 -0.000456 -0.000677 -0.157067 -0.030517 3C 5s -0.001892 0.003225 -0.000604 -0.001849 -0.024361 -0.006406 3C 1pz -0.001594 0.000330 -0.002367 -0.001714 -0.008965 -0.001733 3C 1px 0.004539 -0.000983 0.006701 0.004859 -0.005829 -0.001077 3C 1py 0.001127 -0.000230 0.001667 0.001217 0.012303 0.002136 3C 2pz -0.001464 0.000551 -0.001844 -0.001512 -0.006412 -0.001566 3C 2px 0.004029 -0.001187 0.005599 0.003861 -0.003728 -0.000733 3C 2py 0.000877 -0.000354 0.001126 0.000986 0.008242 0.001148 3C 3pz -0.000526 -0.000164 -0.000689 -0.000546 -0.000516 0.001351 3C 3px 0.001226 0.001657 0.000725 0.000883 -0.001029 0.000432 3C 3py 0.000508 -0.000438 0.000406 0.000613 0.000882 0.001231 3C 1dz2 -0.000209 0.000032 -0.000298 -0.000212 0.000208 -0.000008 3C 1dxz 0.000315 -0.000051 0.000450 0.000324 -0.000447 -0.000115 3C 1dyz 0.000363 -0.000079 0.000499 0.000378 0.001086 0.000216 3C 1dx2y2 0.000447 -0.000097 0.000621 0.000462 0.000734 0.000115 3C 1dxy -0.000764 0.000174 -0.001066 -0.000784 0.000684 0.000127 3C 2dz2 -0.000632 0.000088 -0.000708 -0.000633 0.000427 0.000103 3C 2dxz 0.000846 -0.000146 0.000983 0.000825 -0.000553 -0.000066 3C 2dyz 0.000672 -0.000103 0.000929 0.000687 0.001015 0.000081 3C 2dx2y2 0.001023 -0.000192 0.001272 0.001068 0.000613 0.000182 3C 2dxy -0.001457 0.000219 -0.001977 -0.001392 0.001035 0.000134 3C 1f0 -0.000026 0.000021 -0.000029 -0.000017 0.000855 0.000168 3C 1f+1 -0.000067 -0.000001 -0.000098 -0.000072 -0.001492 -0.000300 3C 1f-1 0.000279 -0.000065 0.000383 0.000290 -0.000586 -0.000087 3C 1f+2 0.000482 -0.000101 0.000627 0.000495 0.002427 0.000480 3C 1f-2 -0.000391 0.000097 -0.000541 -0.000407 0.000829 0.000166 3C 1f+3 0.000442 -0.000065 0.000566 0.000451 -0.001694 -0.000322 3C 1f-3 0.000534 -0.000108 0.000713 0.000556 0.000045 -0.000004 4C 1s 0.000992 -0.001421 -0.000217 -0.001074 0.017021 0.021505 4C 2s 0.002112 -0.003035 -0.000466 -0.002287 0.036742 0.046411 4C 3s -0.003559 0.005620 0.000865 0.003822 -0.059639 -0.075211 4C 4s -0.002005 -0.000087 0.000099 0.002580 -0.066843 -0.085033 4C 5s -0.001064 -0.003166 0.001084 0.000086 -0.006896 -0.007678 4C 1pz -0.027821 0.038991 0.006522 0.027592 0.058232 0.082129 4C 1px 0.084389 -0.118289 -0.019773 -0.083608 0.010578 0.014959 4C 1py 0.016360 -0.022914 -0.003866 -0.016179 0.037179 0.052509 4C 2pz -0.010104 0.012963 0.002083 0.008841 0.038948 0.053472 4C 2px 0.032304 -0.042389 -0.006769 -0.027947 0.007689 0.011646 4C 2py 0.006480 -0.008729 -0.001331 -0.005543 0.025133 0.035054 4C 3pz 0.004219 -0.006069 0.000358 -0.000727 -0.002550 -0.011651 4C 3px -0.008354 -0.000525 -0.000501 0.004562 -0.000750 -0.000038 4C 3py -0.000852 -0.003643 -0.000415 0.001396 -0.001973 -0.007600 4C 1dz2 -0.003765 0.005313 0.000870 0.003659 -0.001773 -0.002654 4C 1dxz 0.006505 -0.009158 -0.001513 -0.006350 -0.001052 -0.001722 4C 1dyz -0.000176 0.000277 0.000059 0.000180 -0.002163 -0.003009 4C 1dx2y2 0.000212 -0.000312 -0.000051 -0.000190 0.001018 0.001842 4C 1dxy 0.004820 -0.006785 -0.001145 -0.004684 -0.000279 -0.000183 4C 2dz2 -0.002391 0.001832 0.000529 0.001074 -0.003247 -0.005016 4C 2dxz 0.003413 -0.002188 -0.000626 -0.001334 -0.001562 -0.002442 4C 2dyz -0.000379 0.000132 -0.000339 0.000266 -0.003927 -0.005480 4C 2dx2y2 0.000445 -0.000643 -0.000417 -0.000226 0.002033 0.003458 4C 2dxy 0.002878 -0.002490 0.000299 -0.001176 -0.000263 0.000067 4C 1f0 0.000223 -0.000122 0.000054 -0.000253 0.000249 0.000182 4C 1f+1 0.000058 -0.000164 -0.000097 -0.000014 0.000367 0.000176 4C 1f-1 -0.000406 0.000512 0.000039 0.000325 0.001204 0.001487 4C 1f+2 -0.000915 0.000958 0.000120 0.000822 -0.000581 -0.000512 4C 1f-2 0.000566 -0.000812 -0.000077 -0.000410 0.000460 0.000602 4C 1f+3 -0.000791 0.000786 0.000215 0.000732 0.000153 0.000222 4C 1f-3 -0.000920 0.001074 0.000205 0.000784 0.000073 -0.000192 5C 1s 0.000949 -0.000188 0.001376 0.001036 0.016591 0.002912 5C 2s 0.002031 -0.000404 0.002943 0.002217 0.035810 0.006282 5C 3s -0.003233 0.000595 -0.004456 -0.003541 -0.057765 -0.010050 5C 4s -0.003079 0.001091 -0.005927 -0.003497 -0.067054 -0.012315 5C 5s 0.000705 0.002717 -0.002048 0.000470 -0.008292 -0.001013 5C 1pz -0.026678 0.005869 -0.038940 -0.028068 0.032359 0.005442 5C 1px 0.081354 -0.017969 0.118823 0.085554 0.020714 0.003965 5C 1py 0.017119 -0.003765 0.024959 0.017995 -0.056000 -0.011689 5C 2pz -0.010086 0.002283 -0.014055 -0.009489 0.022251 0.003552 5C 2px 0.030271 -0.006706 0.041499 0.028326 0.013707 0.002282 5C 2py 0.006606 -0.001587 0.009356 0.006367 -0.038584 -0.008057 5C 3pz 0.002514 0.002322 -0.000302 0.001070 0.000258 -0.002973 5C 3px -0.009175 0.000772 -0.000835 -0.005679 0.000153 -0.002077 5C 3py -0.001443 -0.003811 0.000860 0.000116 -0.000430 -0.001578 5C 1dz2 -0.002097 0.000490 -0.003083 -0.002174 0.000319 0.000037 5C 1dxz 0.003253 -0.000731 0.004776 0.003365 -0.000954 -0.000228 5C 1dyz 0.002995 -0.000660 0.004388 0.003106 0.001761 0.000319 5C 1dx2y2 0.003788 -0.000847 0.005541 0.003911 0.001833 0.000417 5C 1dxy -0.006032 0.001333 -0.008867 -0.006250 0.001450 0.000306 5C 2dz2 -0.001084 -0.000322 -0.000669 -0.000371 0.000605 -0.000562 5C 2dxz 0.001701 0.000235 0.001441 0.000878 -0.002037 -0.000782 5C 2dyz 0.001576 -0.000313 0.001335 0.000696 0.003221 0.000977 5C 2dx2y2 0.001863 -0.000188 0.001228 0.000665 0.003369 0.000348 5C 2dxy -0.003204 0.001040 -0.002202 -0.001505 0.002996 0.000621 5C 1f0 0.000720 -0.000222 0.000828 0.000698 -0.000742 -0.000148 5C 1f+1 -0.000652 0.000191 -0.000727 -0.000602 0.000070 -0.000007 5C 1f-1 0.000268 -0.000012 0.000385 0.000207 -0.000027 0.000079 5C 1f+2 -0.000343 0.000080 -0.000277 -0.000388 -0.000765 -0.000184 5C 1f-2 -0.001081 0.000184 -0.001415 -0.000975 -0.000691 -0.000061 5C 1f+3 -0.000465 -0.000017 -0.000377 -0.000487 0.000773 0.000111 5C 1f-3 -0.000094 -0.000021 -0.000016 -0.000175 -0.000329 -0.000022 6C 1s 0.000995 0.000249 -0.001468 0.001170 0.016396 -0.003320 6C 2s 0.002115 0.000530 -0.003133 0.002492 0.035389 -0.007163 6C 3s -0.003632 -0.000988 0.005865 -0.004373 -0.057106 0.011465 6C 4s -0.001676 0.000204 -0.000242 -0.001464 -0.066160 0.014035 6C 5s -0.001131 0.002567 -0.000845 -0.000422 -0.008133 0.001574 6C 1pz -0.025256 -0.005925 0.036969 -0.027737 -0.031557 0.006238 6C 1px 0.080887 0.018948 -0.118384 0.088876 -0.021720 0.004798 6C 1py 0.015515 0.003613 -0.022719 0.017009 0.055020 -0.013159 6C 2pz -0.009583 -0.002325 0.013381 -0.009452 -0.021832 0.004060 6C 2px 0.030108 0.006993 -0.041336 0.029416 -0.014002 0.002771 6C 2py 0.006057 0.001500 -0.008638 0.006185 0.037975 -0.008997 6C 3pz 0.002256 -0.002835 0.001309 0.001966 -0.000318 -0.003282 6C 3px -0.009367 -0.001102 0.001517 -0.005110 -0.000369 -0.002271 6C 3py -0.000957 0.003835 -0.002691 -0.001343 0.000515 -0.001090 6C 1dz2 0.002244 0.000542 -0.003306 0.002443 0.000281 -0.000032 6C 1dxz -0.003069 -0.000738 0.004523 -0.003306 -0.000893 0.000246 6C 1dyz -0.002752 -0.000637 0.004043 -0.002980 0.001784 -0.000375 6C 1dx2y2 -0.003946 -0.000939 0.005779 -0.004279 0.001866 -0.000487 6C 1dxy 0.005918 0.001386 -0.008726 0.006404 0.001338 -0.000329 6C 2dz2 0.001081 -0.000242 -0.000575 0.000413 0.000585 0.000549 6C 2dxz -0.001747 0.000267 0.001517 -0.000913 -0.001988 0.000812 6C 2dyz -0.001502 -0.000379 0.001369 -0.000666 0.003184 -0.001069 6C 2dx2y2 -0.001757 -0.000120 0.001092 -0.000668 0.003345 -0.000435 6C 2dxy 0.003247 0.001065 -0.002230 0.001571 0.002924 -0.000663 6C 1f0 0.000705 0.000226 -0.000803 0.000700 0.000697 -0.000157 6C 1f+1 -0.000741 -0.000219 0.000854 -0.000725 -0.000048 -0.000012 6C 1f-1 0.000275 0.000025 -0.000396 0.000226 0.000049 0.000075 6C 1f+2 -0.000267 -0.000071 0.000169 -0.000319 0.000821 -0.000216 6C 1f-2 -0.000925 -0.000158 0.001199 -0.000852 0.000678 -0.000076 6C 1f+3 -0.000623 -0.000021 0.000593 -0.000668 -0.000698 0.000115 6C 1f-3 0.000046 0.000051 -0.000187 -0.000020 0.000386 -0.000041 7C 1s 0.000966 0.001356 0.000213 -0.001016 0.016840 -0.021405 7C 2s 0.002064 0.002899 0.000453 -0.002174 0.036352 -0.046198 7C 3s -0.003335 -0.004478 -0.000701 0.003657 -0.059104 0.075023 7C 4s -0.003026 -0.005668 -0.000742 0.002329 -0.065690 0.083884 7C 5s 0.000721 -0.004224 0.000891 -0.000257 -0.007002 0.007563 7C 1pz -0.026165 -0.037030 -0.005351 0.026362 -0.057156 0.081142 7C 1px 0.084011 0.118816 0.017215 -0.084714 -0.011713 0.016495 7C 1py 0.017486 0.024703 0.003583 -0.017637 -0.036989 0.052534 7C 2pz -0.009426 -0.012340 -0.001671 0.008506 -0.038223 0.052847 7C 2px 0.032209 0.042666 0.005948 -0.028319 -0.008117 0.012252 7C 2py 0.006971 0.009384 0.001196 -0.006001 -0.024880 0.034945 7C 3pz 0.003793 0.004192 -0.000576 -0.002458 0.002326 -0.010912 7C 3px -0.008419 0.000372 0.000723 0.004235 0.000597 0.000054 7C 3py -0.001093 0.002574 -0.000153 0.000192 0.001815 -0.007101 7C 1dz2 0.003787 0.005390 0.000774 -0.003756 -0.001799 0.002699 7C 1dxz -0.006299 -0.008953 -0.001279 0.006244 -0.000946 0.001590 7C 1dyz 0.000022 0.000060 0.000017 -0.000033 -0.002137 0.002991 7C 1dx2y2 -0.000455 -0.000655 -0.000086 0.000456 0.001009 -0.001834 7C 1dxy -0.004947 -0.007026 -0.001030 0.004904 -0.000209 0.000091 7C 2dz2 0.002357 0.001840 0.000410 -0.001090 -0.003264 0.005117 7C 2dxz -0.003439 -0.002306 -0.000637 0.001354 -0.001440 0.002255 7C 2dyz 0.000326 0.000179 -0.000284 -0.000222 -0.003830 0.005373 7C 2dx2y2 -0.000427 -0.000527 -0.000467 0.000281 0.002037 -0.003502 7C 2dxy -0.002877 -0.002454 0.000344 0.001216 -0.000151 -0.000279 7C 1f0 0.000142 0.000014 -0.000070 -0.000171 -0.000300 0.000247 7C 1f+1 -0.000098 -0.000048 0.000068 0.000142 -0.000309 0.000103 7C 1f-1 -0.000510 -0.000659 -0.000047 0.000428 -0.001187 0.001472 7C 1f+2 -0.000756 -0.000754 -0.000059 0.000674 0.000615 -0.000558 7C 1f-2 0.000527 0.000768 0.000061 -0.000383 -0.000398 0.000528 7C 1f+3 -0.000771 -0.000769 -0.000193 0.000723 -0.000084 0.000139 7C 1f-3 -0.001049 -0.001258 -0.000207 0.000929 -0.000038 -0.000238 8C 1s 0.000251 0.000063 -0.000379 0.000303 0.042205 -0.009495 8C 2s 0.000520 0.000134 -0.000792 0.000631 0.090426 -0.020353 8C 3s -0.000702 -0.000220 0.001011 -0.000872 -0.138757 0.031305 8C 4s -0.000997 -0.000060 0.001800 -0.001034 -0.155078 0.034872 8C 5s 0.003077 0.003793 -0.003658 0.000645 -0.023987 0.007433 8C 1pz -0.001227 -0.000267 0.001826 -0.001364 0.008931 -0.001975 8C 1px 0.004702 0.001083 -0.006959 0.005268 0.005523 -0.001173 8C 1py 0.000549 0.000112 -0.000823 0.000598 -0.012196 0.002447 8C 2pz -0.001230 -0.000539 0.001444 -0.001219 0.006390 -0.001770 8C 2px 0.004108 0.001259 -0.005772 0.004185 0.003505 -0.000800 8C 2py 0.000570 0.000221 -0.000447 0.000549 -0.008196 0.001407 8C 3pz -0.000744 0.000274 0.001043 -0.000434 0.000536 0.001293 8C 3px 0.001108 -0.001636 -0.000520 0.001012 0.001071 0.000353 8C 3py 0.000647 0.000622 -0.000910 0.000154 -0.000826 0.001339 8C 1dz2 0.000216 0.000042 -0.000307 0.000232 0.000206 0.000003 8C 1dxz -0.000323 -0.000053 0.000465 -0.000349 -0.000438 0.000126 8C 1dyz -0.000317 -0.000074 0.000433 -0.000337 0.001089 -0.000249 8C 1dx2y2 -0.000421 -0.000095 0.000581 -0.000450 0.000743 -0.000138 8C 1dxy 0.000778 0.000188 -0.001091 0.000837 0.000631 -0.000135 8C 2dz2 0.000652 0.000103 -0.000775 0.000674 0.000419 -0.000115 8C 2dxz -0.000844 -0.000163 0.000994 -0.000871 -0.000555 0.000084 8C 2dyz -0.000629 -0.000074 0.000746 -0.000655 0.001038 -0.000121 8C 2dx2y2 -0.000984 -0.000192 0.001207 -0.001033 0.000640 -0.000216 8C 2dxy 0.001459 0.000248 -0.002036 0.001473 0.000973 -0.000156 8C 1f0 -0.000049 -0.000027 0.000068 -0.000045 -0.000815 0.000185 8C 1f+1 -0.000072 -0.000002 0.000103 -0.000078 0.001446 -0.000334 8C 1f-1 0.000278 0.000071 -0.000379 0.000302 0.000608 -0.000110 8C 1f+2 0.000455 0.000101 -0.000580 0.000480 -0.002405 0.000549 8C 1f-2 -0.000381 -0.000100 0.000537 -0.000416 -0.000874 0.000202 8C 1f+3 0.000434 0.000071 -0.000561 0.000463 0.001658 -0.000366 8C 1f-3 0.000552 0.000115 -0.000738 0.000597 -0.000017 -0.000008 9C 1s 0.000168 0.000242 0.000039 -0.000186 0.043453 -0.061063 9C 2s 0.000355 0.000506 0.000081 -0.000389 0.093086 -0.130834 9C 3s -0.000444 -0.000619 -0.000105 0.000472 -0.142279 0.199849 9C 4s -0.001085 -0.001519 -0.000194 0.001213 -0.162025 0.230400 9C 5s -0.001938 -0.002527 0.000454 0.001097 -0.028530 0.043521 9C 1pz -0.001292 -0.001848 -0.000241 0.001313 0.012968 -0.016709 9C 1px 0.004781 0.006834 0.000964 -0.004916 0.001706 -0.002130 9C 1py 0.001103 0.001586 0.000216 -0.001142 0.010065 -0.013141 9C 2pz -0.000875 -0.001277 -0.000424 0.000822 0.009370 -0.012314 9C 2px 0.004378 0.005803 0.001125 -0.004037 0.001277 -0.001235 9C 2py 0.001257 0.001505 0.000365 -0.001170 0.007760 -0.010965 9C 3pz -0.000035 0.000488 0.000790 -0.000082 0.002835 -0.005030 9C 3px 0.001409 0.001089 -0.001259 -0.001023 0.000246 -0.001810 9C 3py 0.000445 0.000929 -0.000449 -0.000321 0.001251 -0.000945 9C 1dz2 0.000460 0.000626 0.000098 -0.000454 -0.000766 0.001026 9C 1dxz -0.000785 -0.001057 -0.000162 0.000775 -0.000296 0.000382 9C 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0.001182 -0.001705 33O 1f0 -0.000256 -0.000358 -0.000043 0.000253 -0.000315 0.000452 33O 1f+1 -0.000817 -0.001185 -0.000183 0.000818 0.000365 -0.000482 33O 1f-1 -0.000118 -0.000241 -0.000036 0.000140 -0.000305 0.000452 33O 1f+2 0.000745 0.001088 0.000167 -0.000763 0.000202 -0.000338 33O 1f-2 -0.000345 -0.000526 -0.000058 0.000360 0.000275 -0.000361 33O 1f+3 0.000172 0.000220 0.000021 -0.000171 0.000232 -0.000338 33O 1f-3 -0.000306 -0.000447 -0.000052 0.000294 0.000129 -0.000173 34O 1s 0.034675 0.007988 -0.049756 0.037129 -0.008768 0.002031 34O 2s 0.082142 0.018923 -0.117899 0.088026 -0.020890 0.004845 34O 3s -0.118433 -0.027285 0.170339 -0.127647 0.030738 -0.007243 34O 4s -0.163367 -0.037606 0.232758 -0.173218 0.045795 -0.009927 34O 5s -0.052428 -0.013328 0.090544 -0.068834 0.018029 -0.005573 34O 1pz 0.001908 -0.000765 -0.001807 0.001067 -0.010593 0.000471 34O 1px -0.030404 -0.007477 0.045276 -0.034178 -0.009345 0.001005 34O 1py 0.005603 0.000862 -0.010139 0.007821 0.018479 -0.004674 34O 2pz 0.002631 -0.000452 -0.003080 0.001804 -0.009628 0.000566 34O 2px -0.024940 -0.006304 0.039344 -0.030046 -0.007104 0.000751 34O 2py 0.002989 0.000362 -0.006576 0.005671 0.016320 -0.004085 34O 3pz -0.004059 0.001213 -0.000093 -0.001135 -0.000726 0.001102 34O 3px -0.009095 -0.001917 0.007451 -0.008558 0.001313 -0.000937 34O 3py 0.008494 0.001496 -0.001812 0.003696 0.001215 -0.000412 34O 1dz2 0.000930 0.000328 -0.001323 0.001045 0.000208 0.000039 34O 1dxz -0.000058 0.000010 -0.000020 -0.000056 -0.000362 0.000083 34O 1dyz -0.000093 -0.000096 0.000330 -0.000127 0.000031 -0.000061 34O 1dx2y2 -0.001496 -0.000315 0.002351 -0.001698 -0.000013 0.000006 34O 1dxy 0.000888 0.000168 -0.001154 0.000985 0.000647 -0.000166 34O 2dz2 0.002715 0.000503 -0.004358 0.003161 0.000088 0.000049 34O 2dxz -0.000601 -0.000072 0.001242 -0.000432 -0.001293 0.000261 34O 2dyz 0.000013 0.000173 -0.000901 0.000093 -0.000120 0.000105 34O 2dx2y2 -0.003671 -0.000853 0.005149 -0.004370 0.000432 -0.000143 34O 2dxy 0.003091 0.000933 -0.005224 0.003259 0.001892 -0.000391 34O 1f0 -0.000064 -0.000032 0.000132 -0.000089 0.000263 -0.000062 34O 1f+1 0.000683 0.000150 -0.000999 0.000749 -0.000009 0.000006 34O 1f-1 -0.000173 -0.000059 0.000272 -0.000198 -0.000133 0.000037 34O 1f+2 -0.000271 -0.000055 0.000466 -0.000308 -0.000179 0.000034 34O 1f-2 -0.000298 -0.000086 0.000482 -0.000318 0.000200 -0.000041 34O 1f+3 0.000710 0.000163 -0.001074 0.000788 -0.000356 0.000092 34O 1f-3 -0.000763 -0.000194 0.001146 -0.000833 -0.000411 0.000085 35O 1s 0.036031 0.049997 0.007248 -0.035383 -0.008937 0.012789 35O 2s 0.085374 0.118501 0.017173 -0.083906 -0.021304 0.030545 35O 3s -0.123343 -0.171616 -0.024787 0.121903 0.031524 -0.046256 35O 4s -0.168819 -0.232448 -0.034074 0.164249 0.045895 -0.059657 35O 5s -0.053656 -0.087336 -0.011779 0.065505 0.018288 -0.040599 35O 1pz -0.002893 -0.005949 -0.000219 0.004478 -0.018776 0.022825 35O 1px -0.029306 -0.041843 -0.005673 0.029859 -0.005638 0.003979 35O 1py -0.013081 -0.019592 -0.003906 0.014336 -0.013250 0.015068 35O 2pz -0.000542 -0.002603 0.000222 0.002654 -0.016677 0.020407 35O 2px -0.024046 -0.036193 -0.004872 0.026304 -0.004208 0.002809 35O 2py -0.009511 -0.015278 -0.003183 0.011771 -0.011582 0.013351 35O 3pz -0.007840 -0.001274 -0.001138 0.002520 -0.001609 0.008587 35O 3px -0.006218 -0.003118 -0.001595 0.006513 0.001137 0.000881 35O 3py -0.007391 -0.002333 0.000743 0.004144 -0.000372 0.005372 35O 1dz2 0.000982 0.001551 0.000119 -0.001021 0.000027 0.000161 35O 1dxz -0.000643 -0.000820 -0.000140 0.000656 -0.000596 0.000842 35O 1dyz -0.000190 -0.000045 0.000061 0.000173 -0.000321 0.000611 35O 1dx2y2 -0.001010 -0.001521 -0.000260 0.001041 0.000158 -0.000357 35O 1dxy -0.001418 -0.001959 -0.000323 0.001455 -0.000343 0.000406 35O 2dz2 0.002353 0.002868 0.000567 -0.002570 -0.000056 -0.000076 35O 2dxz -0.002152 -0.003391 -0.000558 0.001958 -0.001995 0.002630 35O 2dyz -0.001085 -0.002543 -0.000511 0.001075 -0.000753 0.000510 35O 2dx2y2 -0.002113 -0.002816 -0.000480 0.002525 0.000804 -0.001154 35O 2dxy -0.003829 -0.005856 -0.000730 0.004055 -0.000816 0.000832 35O 1f0 0.000359 0.000534 0.000076 -0.000362 0.000328 -0.000450 35O 1f+1 0.000649 0.000913 0.000136 -0.000647 -0.000246 0.000366 35O 1f-1 0.000531 0.000831 0.000117 -0.000557 -0.000113 0.000206 35O 1f+2 -0.000504 -0.000770 -0.000129 0.000506 -0.000161 0.000201 35O 1f-2 -0.000175 -0.000234 -0.000047 0.000181 -0.000451 0.000633 35O 1f+3 0.000043 0.000050 0.000032 -0.000054 -0.000304 0.000439 35O 1f-3 0.000834 0.001176 0.000161 -0.000846 0.000042 -0.000025 48 49 50 51 52 53 -0.71908 -0.71827 -0.55338 -0.53797 -0.53473 -0.53316 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000016 -0.000036 -0.007121 -0.000079 -0.000129 -0.000042 0Cu 2s -0.000041 0.000116 0.022429 0.000264 0.000400 0.000102 0Cu 3s 0.000136 -0.000265 -0.054475 -0.000576 -0.000997 -0.000383 0Cu 4s 0.000016 -0.000260 -0.049581 -0.000709 -0.000832 -0.000020 0Cu 5s -0.000556 0.001218 0.197356 0.002807 0.003007 0.001430 0Cu 6s -0.003225 -0.000349 0.014588 -0.001732 0.001165 0.014713 0Cu 1pz 0.002315 -0.000057 -0.000428 -0.013825 0.000207 0.000796 0Cu 1px 0.001775 -0.000018 0.000967 -0.004335 0.000050 -0.002920 0Cu 1py -0.005150 -0.000102 0.000208 -0.000167 0.000070 0.016443 0Cu 2pz -0.006288 0.000153 0.001181 0.038035 -0.000533 -0.002204 0Cu 2px -0.004818 0.000048 -0.002703 0.011936 -0.000126 0.008030 0Cu 2py 0.013994 0.000277 -0.000621 0.000459 -0.000196 -0.045362 0Cu 3pz -0.000338 0.000019 0.000041 0.001571 -0.000387 0.000043 0Cu 3px -0.000273 0.000015 0.000177 0.000423 -0.000117 0.000336 0Cu 3py 0.000713 0.000026 0.000365 0.000026 0.000026 -0.000855 0Cu 1dz2 0.000943 -0.007927 0.017686 0.011906 -0.050149 -0.000001 0Cu 1dxz -0.001135 0.001273 0.022381 -0.014470 0.010692 0.000383 0Cu 1dyz -0.000714 -0.020550 0.005456 0.004765 -0.123653 -0.003222 0Cu 1dx2y2 -0.001613 -0.002719 -0.033312 -0.004557 -0.015425 -0.003047 0Cu 1dxy 0.003173 -0.008030 -0.013588 0.002280 -0.049092 0.008260 0Cu 2dz2 0.000546 -0.004748 0.010592 0.006960 -0.028895 -0.000042 0Cu 2dxz -0.000660 0.000759 0.013514 -0.008501 0.006079 0.000243 0Cu 2dyz -0.000374 -0.012306 0.003218 0.002582 -0.071310 -0.002011 0Cu 2dx2y2 -0.000901 -0.001624 -0.020121 -0.002725 -0.008953 -0.001888 0Cu 2dxy 0.001799 -0.004822 -0.008060 0.001242 -0.028330 0.005120 0Cu 3dz2 0.000731 -0.004763 0.011334 0.006096 -0.023519 0.000022 0Cu 3dxz -0.000838 0.000781 0.014302 -0.007752 0.005491 0.000104 0Cu 3dyz -0.000759 -0.012426 0.003414 0.002120 -0.057671 -0.001349 0Cu 3dx2y2 -0.001404 -0.001715 -0.021150 -0.002450 -0.007080 -0.001326 0Cu 3dxy 0.002595 -0.004826 -0.008994 0.001070 -0.022937 0.003656 0Cu 4pz 0.006501 -0.000255 -0.002986 -0.052034 0.002872 0.001604 0Cu 4px 0.005106 -0.000143 0.005574 -0.016109 0.000888 -0.010224 0Cu 4py -0.014173 -0.000250 -0.000137 -0.000383 0.000215 0.054048 0Cu 4dz2 0.001474 -0.003361 0.005076 -0.000352 -0.002830 0.001039 0Cu 4dxz 0.000437 0.000607 0.005032 -0.003887 0.001654 -0.001311 0Cu 4dyz 0.002004 -0.008991 0.001633 -0.011419 -0.005788 -0.001031 0Cu 4dx2y2 -0.002269 -0.001502 -0.009046 -0.003796 0.000276 0.003652 0Cu 4dxy 0.000457 -0.003422 -0.009600 -0.004494 -0.002301 0.006084 0Cu 1f0 -0.000203 -0.000034 -0.000043 0.000176 0.000035 0.000498 0Cu 1f+1 -0.000005 0.000040 0.000048 -0.000114 -0.000130 0.000090 0Cu 1f-1 -0.000111 -0.000055 0.000012 -0.000543 0.000063 0.000699 0Cu 1f+2 -0.000195 -0.000032 0.000066 0.000606 0.000110 0.000153 0Cu 1f-2 -0.000216 0.000093 0.000030 0.000075 -0.000137 0.000694 0Cu 1f+3 0.000165 -0.000006 0.000072 -0.000312 -0.000016 -0.000401 0Cu 1f-3 -0.000060 -0.000059 0.000050 0.000008 0.000091 0.000318 1Cu 1s -0.000032 -0.000033 -0.006399 0.000110 -0.000081 0.000035 1Cu 2s 0.000092 0.000108 0.020348 -0.000365 0.000251 -0.000083 1Cu 3s -0.000252 -0.000248 -0.048600 0.000810 -0.000633 0.000315 1Cu 4s -0.000128 -0.000241 -0.045957 0.000945 -0.000509 0.000008 1Cu 5s 0.000916 0.001095 0.178224 -0.003552 0.001617 -0.001562 1Cu 6s 0.003216 -0.000179 0.013514 0.001573 0.001292 -0.014155 1Cu 1pz 0.002283 0.000054 0.000353 -0.012825 -0.001680 0.000892 1Cu 1px 0.001766 0.000073 -0.000880 -0.003997 -0.000491 -0.002650 1Cu 1py -0.005109 -0.000138 -0.000196 -0.000172 0.000032 0.015218 1Cu 2pz -0.006173 -0.000145 -0.000969 0.035127 0.004566 -0.002452 1Cu 2px -0.004773 -0.000196 0.002445 0.010956 0.001337 0.007253 1Cu 2py 0.013820 0.000375 0.000579 0.000469 -0.000087 -0.041795 1Cu 3pz -0.000458 -0.000021 -0.000083 0.002181 0.000614 -0.000049 1Cu 3px -0.000372 -0.000031 -0.000051 0.000609 0.000171 0.000456 1Cu 3py 0.000990 0.000014 -0.000303 0.000040 -0.000012 -0.001644 1Cu 1dz2 -0.000604 -0.005550 0.014417 -0.007449 -0.023089 0.000264 1Cu 1dxz 0.001064 0.000884 0.018338 0.012144 0.007213 -0.000879 1Cu 1dyz 0.001379 -0.014266 0.004138 0.003410 -0.051668 0.002477 1Cu 1dx2y2 0.001571 -0.001875 -0.027301 0.004998 -0.005811 0.002461 1Cu 1dxy -0.002743 -0.005725 -0.011219 0.001310 -0.020763 -0.007443 1Cu 2dz2 -0.000343 -0.003458 0.008547 -0.004399 -0.013915 0.000190 1Cu 2dxz 0.000621 0.000545 0.010957 0.007187 0.004199 -0.000532 1Cu 2dyz 0.000781 -0.008893 0.002432 0.002151 -0.031335 0.001564 1Cu 2dx2y2 0.000880 -0.001164 -0.016317 0.002990 -0.003581 0.001541 1Cu 2dxy -0.001545 -0.003574 -0.006558 0.000834 -0.012589 -0.004640 1Cu 3dz2 -0.000538 -0.004435 0.009927 -0.004127 -0.015196 0.000151 1Cu 3dxz 0.000838 0.000701 0.012511 0.006932 0.004627 -0.000393 1Cu 3dyz 0.001232 -0.011444 0.002924 0.001962 -0.034821 0.001122 1Cu 3dx2y2 0.001429 -0.001545 -0.018503 0.002808 -0.003938 0.001121 1Cu 3dxy -0.002441 -0.004573 -0.007893 0.000745 -0.013931 -0.003514 1Cu 4pz 0.006513 0.000245 0.003047 -0.048535 -0.008229 0.002197 1Cu 4px 0.005168 0.000307 -0.006227 -0.014863 -0.002494 -0.009366 1Cu 4py -0.014338 -0.000431 -0.000217 -0.000390 0.000073 0.050233 1Cu 4dz2 -0.001278 -0.003475 0.004190 0.000202 -0.001908 -0.001076 1Cu 4dxz -0.000517 0.000555 0.003759 0.003998 0.001841 0.001128 1Cu 4dyz -0.001570 -0.009150 0.001486 0.011219 -0.002658 0.000681 1Cu 4dx2y2 0.002296 -0.001415 -0.007041 0.003640 0.000732 -0.003343 1Cu 4dxy -0.000228 -0.003473 -0.008339 0.004331 -0.001234 -0.006404 1Cu 1f0 -0.000225 0.000025 0.000048 0.000188 0.000000 0.000497 1Cu 1f+1 -0.000008 -0.000041 -0.000053 -0.000104 0.000098 0.000086 1Cu 1f-1 -0.000121 0.000046 -0.000012 -0.000542 -0.000105 0.000694 1Cu 1f+2 -0.000213 0.000028 -0.000068 0.000604 -0.000017 0.000165 1Cu 1f-2 -0.000225 -0.000104 -0.000035 0.000056 0.000115 0.000678 1Cu 1f+3 0.000173 0.000012 -0.000079 -0.000310 -0.000023 -0.000381 1Cu 1f-3 -0.000060 0.000057 -0.000051 0.000022 -0.000064 0.000286 2C 1s 0.009914 -0.042533 -0.016635 -0.014179 0.012695 0.011898 2C 2s 0.021249 -0.091134 -0.035906 -0.030618 0.027411 0.025673 2C 3s -0.032577 0.138842 0.052942 0.044889 -0.040461 -0.037247 2C 4s -0.036936 0.163114 0.092408 0.080205 -0.070700 -0.069512 2C 5s -0.008713 0.026095 -0.013362 -0.011043 -0.014240 0.022929 2C 1pz -0.002620 0.011095 -0.047969 -0.051556 0.046443 0.044295 2C 1px -0.000372 0.001708 -0.011028 -0.012599 0.013418 0.009187 2C 1py -0.002259 0.009078 -0.030150 -0.031362 0.030880 0.031127 2C 2pz -0.001721 0.009628 -0.026758 -0.029666 0.026974 0.024431 2C 2px -0.000107 0.001586 -0.006608 -0.007257 0.008158 0.004431 2C 2py -0.002129 0.008139 -0.015280 -0.017407 0.017221 0.018795 2C 3pz -0.001715 0.002539 -0.015088 -0.013766 0.008324 0.017169 2C 3px -0.000545 0.000326 -0.002715 -0.005077 0.003439 0.006187 2C 3py 0.001307 0.000591 -0.011683 -0.009193 0.004892 0.005104 2C 1dz2 -0.000117 0.000668 -0.002040 -0.002281 0.001961 0.001838 2C 1dxz -0.000062 0.000297 -0.001008 -0.001121 0.001119 0.000927 2C 1dyz -0.000282 0.001114 -0.002830 -0.003060 0.002877 0.002795 2C 1dx2y2 0.000113 -0.000313 0.000909 0.000875 -0.000869 -0.001047 2C 1dxy -0.000033 0.000193 -0.000526 -0.000615 0.000541 0.000431 2C 2dz2 -0.000332 0.001487 0.000106 -0.000092 0.000084 0.000099 2C 2dxz -0.000129 0.000612 0.000196 -0.000518 0.000301 0.000468 2C 2dyz -0.000306 0.002171 -0.000577 0.000008 0.000529 -0.000414 2C 2dx2y2 0.000149 -0.000802 -0.000114 0.000537 -0.000211 -0.000524 2C 2dxy -0.000026 0.000311 -0.000263 -0.000049 0.000349 -0.000137 2C 1f0 -0.000151 0.000783 0.000433 0.000339 -0.000394 -0.000408 2C 1f+1 -0.000039 0.000278 0.000029 -0.000112 0.000086 -0.000023 2C 1f-1 -0.000543 0.002392 0.000979 0.000803 -0.000677 -0.000659 2C 1f+2 0.000236 -0.000984 -0.000301 -0.000273 0.000186 0.000141 2C 1f-2 -0.000450 0.001980 0.000956 0.000808 -0.000650 -0.000740 2C 1f+3 0.000254 -0.001088 -0.000651 -0.000649 0.000614 0.000546 2C 1f-3 -0.000295 0.001266 0.000641 0.000607 -0.000547 -0.000492 3C 1s -0.061935 0.043349 -0.016314 -0.008902 -0.014517 -0.016438 3C 2s -0.132723 0.092893 -0.035226 -0.019208 -0.031355 -0.035509 3C 3s 0.203472 -0.141941 0.052308 0.028028 0.046507 0.052173 3C 4s 0.230808 -0.164495 0.089154 0.051289 0.080202 0.093264 3C 5s 0.042295 -0.025343 -0.022092 -0.018485 0.005934 -0.029045 3C 1pz 0.012052 -0.008276 -0.025611 -0.019583 -0.029761 -0.033304 3C 1px 0.007815 -0.005384 -0.018488 -0.012593 -0.022487 -0.024330 3C 1py -0.016238 0.010977 0.046857 0.030791 0.053673 0.063785 3C 2pz 0.009428 -0.007045 -0.013435 -0.012151 -0.016781 -0.018793 3C 2px 0.005579 -0.004129 -0.010223 -0.007634 -0.013348 -0.014745 3C 2py -0.011187 0.009201 0.026966 0.017262 0.031638 0.037041 3C 3pz 0.000614 -0.000442 -0.011206 -0.002888 -0.006349 -0.012181 3C 3px 0.001347 -0.001090 -0.007584 -0.001885 -0.003754 -0.006633 3C 3py -0.003420 0.001139 0.017239 0.013116 0.013069 0.022354 3C 1dz2 -0.000306 0.000193 0.000570 0.000238 0.000655 0.000931 3C 1dxz 0.000605 -0.000435 -0.000944 -0.000771 -0.001099 -0.001163 3C 1dyz -0.001522 0.001048 0.002328 0.001656 0.002712 0.003199 3C 1dx2y2 -0.001003 0.000696 0.001911 0.001301 0.002213 0.002633 3C 1dxy -0.000943 0.000657 0.001703 0.001149 0.002044 0.002314 3C 2dz2 -0.000438 0.000538 -0.000091 -0.000258 -0.000214 -0.000754 3C 2dxz 0.000882 -0.000736 -0.000247 -0.000221 -0.000470 -0.000543 3C 2dyz -0.000998 0.001314 0.001150 0.000158 0.001035 0.000181 3C 2dx2y2 -0.001276 0.001049 0.000194 0.000766 0.000724 0.001279 3C 2dxy -0.001484 0.001323 0.000295 0.000017 0.000353 0.000161 3C 1f0 -0.001260 0.000907 -0.000286 -0.000122 -0.000154 -0.000223 3C 1f+1 0.002161 -0.001531 0.000770 0.000455 0.000762 0.000913 3C 1f-1 0.000884 -0.000607 0.000410 0.000322 0.000383 0.000360 3C 1f+2 -0.003548 0.002526 -0.001153 -0.000616 -0.001038 -0.001209 3C 1f-2 -0.001212 0.000895 -0.000173 -0.000067 -0.000036 -0.000140 3C 1f+3 0.002489 -0.001792 0.000710 0.000425 0.000574 0.000704 3C 1f-3 -0.000104 0.000095 0.000014 0.000037 0.000041 0.000175 4C 1s 0.003440 -0.014433 0.031327 0.031876 -0.027997 -0.026833 4C 2s 0.007425 -0.031176 0.068236 0.069433 -0.061111 -0.058448 4C 3s -0.011906 0.050605 -0.112296 -0.113233 0.104425 0.094880 4C 4s -0.014558 0.057744 -0.158112 -0.169024 0.122460 0.146070 4C 5s -0.001673 0.019388 -0.017849 -0.010460 0.017681 0.004794 4C 1pz 0.013851 -0.057214 -0.006721 -0.004036 -0.004903 -0.005367 4C 1px 0.002822 -0.010270 -0.006866 -0.009776 0.014555 0.000321 4C 1py 0.007559 -0.036328 -0.005435 0.000439 0.002896 0.007438 4C 2pz 0.008959 -0.035153 0.004753 0.001993 -0.013873 -0.009211 4C 2px 0.002123 -0.006634 -0.000913 0.000261 0.004323 -0.004696 4C 2py 0.004685 -0.022454 0.003305 0.006677 -0.006446 0.000936 4C 3pz -0.000166 0.009044 -0.012309 -0.018268 -0.005021 0.016089 4C 3px 0.000271 0.001512 -0.004362 0.001839 -0.000037 -0.003106 4C 3py -0.004664 0.006763 -0.008360 -0.004657 -0.001965 0.021020 4C 1dz2 -0.000440 0.001892 0.001361 0.000633 -0.000811 -0.000719 4C 1dxz -0.000292 0.001284 0.002037 0.001423 -0.000919 -0.001353 4C 1dyz -0.000484 0.002140 -0.000149 -0.000640 0.000490 0.000642 4C 1dx2y2 0.000292 -0.001379 -0.003358 -0.002615 0.002053 0.001962 4C 1dxy -0.000028 0.000114 -0.001632 -0.001491 0.001381 0.001132 4C 2dz2 -0.000143 0.002713 -0.000402 -0.002506 0.002158 0.000634 4C 2dxz 0.000009 0.001444 0.003740 0.002876 -0.001634 -0.003086 4C 2dyz -0.001254 0.003183 -0.003522 -0.004480 0.003002 0.005079 4C 2dx2y2 0.000978 -0.001906 -0.004665 -0.004059 0.000801 0.001624 4C 2dxy -0.000003 0.000140 -0.002990 -0.002324 0.000056 0.002143 4C 1f0 0.000086 -0.000137 0.001230 0.001058 -0.000756 -0.001050 4C 1f+1 0.000039 -0.000174 0.002711 0.002555 -0.001937 -0.002001 4C 1f-1 0.000261 -0.000996 0.001843 0.001645 -0.001605 -0.001506 4C 1f+2 -0.000035 0.000350 -0.002577 -0.002466 0.001693 0.001774 4C 1f-2 0.000144 -0.000398 0.000535 0.000434 -0.000599 -0.000688 4C 1f+3 -0.000012 -0.000155 -0.000017 0.000106 -0.000239 0.000253 4C 1f-3 -0.000005 0.000054 0.001981 0.001724 -0.001392 -0.001562 5C 1s -0.021663 0.014749 0.030618 0.019936 0.031919 0.037299 5C 2s -0.046748 0.031857 0.066695 0.043420 0.069662 0.081253 5C 3s 0.075207 -0.051425 -0.109383 -0.070269 -0.118002 -0.131680 5C 4s 0.088824 -0.060600 -0.156783 -0.109271 -0.145661 -0.203703 5C 5s 0.010608 -0.020982 -0.016555 -0.002248 -0.016456 -0.006189 5C 1pz -0.047426 0.033213 -0.002337 -0.006915 0.002504 0.006989 5C 1px -0.030438 0.021123 -0.007352 -0.002948 -0.007290 -0.002991 5C 1py 0.081929 -0.057641 0.007050 -0.001553 -0.001749 0.002660 5C 2pz -0.032010 0.020821 0.003408 -0.002457 0.008255 0.010224 5C 2px -0.018966 0.013031 -0.002483 -0.004529 -0.000912 -0.002087 5C 2py 0.055249 -0.036493 -0.003267 -0.005267 -0.012198 -0.005298 5C 3pz 0.005727 -0.005363 -0.010618 -0.012360 -0.000447 -0.011123 5C 3px 0.004307 -0.003111 -0.008427 -0.012103 -0.002985 -0.013276 5C 3py -0.009968 0.008424 0.018481 0.006019 0.000145 0.030255 5C 1dz2 -0.000193 0.000101 0.001927 0.000928 0.001553 0.002054 5C 1dxz 0.001682 -0.001254 0.002105 0.000872 0.001447 0.001832 5C 1dyz -0.002437 0.001733 0.000892 0.000902 0.001096 0.001354 5C 1dx2y2 -0.003063 0.002251 -0.003157 -0.001514 -0.002169 -0.002502 5C 1dxy -0.002251 0.001630 -0.000908 -0.000272 -0.000441 -0.000467 5C 2dz2 -0.000883 0.000462 0.003873 0.001652 0.001713 0.005521 5C 2dxz 0.003291 -0.001781 0.003099 0.000734 0.001313 0.002418 5C 2dyz -0.004287 0.002622 0.004853 0.003956 0.004072 0.006366 5C 2dx2y2 -0.005301 0.003088 -0.003885 -0.002319 0.000025 -0.001714 5C 2dxy -0.004675 0.002597 -0.000873 0.000523 0.000384 0.001253 5C 1f0 0.001112 -0.000714 -0.000069 0.000003 -0.000417 -0.000263 5C 1f+1 0.000117 -0.000048 0.001658 0.001089 0.001346 0.001651 5C 1f-1 0.000025 0.000002 -0.000256 0.000070 -0.000167 -0.000481 5C 1f+2 0.000972 -0.000656 -0.000940 -0.000713 -0.000856 -0.000921 5C 1f-2 0.000683 -0.000501 -0.002414 -0.001309 -0.002113 -0.002650 5C 1f+3 -0.000784 0.000561 0.002850 0.001702 0.002561 0.003089 5C 1f-3 0.000180 -0.000159 -0.002317 -0.001348 -0.001770 -0.002570 6C 1s 0.021193 0.015518 0.030571 -0.022606 0.029270 -0.037214 6C 2s 0.045734 0.033516 0.066593 -0.049247 0.063892 -0.081069 6C 3s -0.073589 -0.054104 -0.109266 0.080178 -0.108705 0.131493 6C 4s -0.086782 -0.063700 -0.156223 0.121074 -0.130684 0.202490 6C 5s -0.009667 -0.021328 -0.016899 0.002903 -0.016211 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0.000005 -0.000109 0.001144 0.000590 0.000016 32O 1f+3 -0.000010 -0.000001 0.000024 -0.000089 -0.000039 -0.000001 32O 1f-3 0.000000 -0.000002 0.000146 -0.000580 -0.000288 -0.000027 33O 1s 0.001664 0.009359 -0.013485 0.014566 0.015903 -0.013388 33O 2s 0.003981 0.022370 -0.032122 0.034810 0.038057 -0.032034 33O 3s -0.006091 -0.033909 0.045422 -0.051089 -0.056785 0.047636 33O 4s -0.007521 -0.045313 0.086353 -0.083267 -0.089827 0.073569 33O 5s -0.007657 -0.029765 0.044606 -0.080049 -0.064430 0.080522 33O 1pz 0.004213 0.017421 -0.079018 0.060671 0.076118 -0.066207 33O 1px 0.001289 0.003703 0.061355 -0.063084 -0.061513 0.050023 33O 1py 0.000481 0.011398 -0.024605 0.020649 0.021808 -0.006035 33O 2pz 0.003483 0.014264 -0.062235 0.046139 0.059253 -0.051283 33O 2px 0.001322 0.003983 0.044540 -0.045123 -0.045354 0.034916 33O 2py 0.000532 0.009757 -0.020921 0.017862 0.017930 -0.005058 33O 3pz 0.001074 0.002357 -0.004960 0.008899 0.018446 -0.015934 33O 3px 0.000715 0.005106 0.014365 -0.009918 -0.022427 0.007927 33O 3py 0.001401 0.003310 0.002665 0.003114 0.002992 -0.002622 33O 1dz2 0.000057 0.000461 -0.000087 0.000232 0.000125 -0.000234 33O 1dxz -0.000087 -0.000224 0.002351 -0.001910 -0.002201 0.001949 33O 1dyz 0.000081 0.000262 0.000052 0.000286 -0.000024 -0.000256 33O 1dx2y2 -0.000107 -0.000249 -0.001395 0.001293 0.001223 -0.000907 33O 1dxy -0.000035 -0.000325 0.000509 -0.000368 -0.000543 0.000199 33O 2dz2 0.000251 0.001770 0.000947 -0.001470 -0.000695 0.001217 33O 2dxz -0.000093 -0.000352 0.003352 -0.002258 -0.003853 0.002649 33O 2dyz 0.000032 0.000753 0.001432 -0.002143 -0.001539 0.002167 33O 2dx2y2 -0.000239 -0.001367 -0.002687 0.002236 0.002789 -0.001672 33O 2dxy -0.000192 -0.001193 0.000132 -0.000278 -0.000422 0.000027 33O 1f0 0.000073 0.000327 -0.000005 -0.000057 0.000016 -0.000134 33O 1f+1 -0.000059 -0.000335 0.000533 -0.000392 -0.000562 0.000501 33O 1f-1 0.000061 0.000317 -0.000386 0.000374 0.000580 -0.000357 33O 1f+2 -0.000038 -0.000255 -0.000419 0.000331 0.000355 -0.000334 33O 1f-2 -0.000041 -0.000245 0.000253 -0.000247 -0.000208 0.000108 33O 1f+3 -0.000046 -0.000250 -0.000178 0.000164 0.000207 -0.000135 33O 1f-3 -0.000023 -0.000131 0.000117 -0.000119 -0.000130 0.000042 34O 1s -0.012823 -0.009886 -0.012679 0.010875 -0.013587 0.017945 34O 2s -0.030610 -0.023605 -0.030153 0.025951 -0.032498 0.042884 34O 3s 0.046072 0.035540 0.042140 -0.037750 0.048321 -0.063272 34O 4s 0.060994 0.048049 0.081780 -0.062571 0.076989 -0.098971 34O 5s 0.043879 0.031457 0.044620 -0.057361 0.054989 -0.107388 34O 1pz -0.013566 -0.009726 -0.008084 -0.005977 -0.003459 0.010316 34O 1px -0.008490 -0.005576 -0.084277 0.060226 -0.069031 0.101149 34O 1py 0.022529 0.016471 0.032983 -0.023230 0.021031 -0.027188 34O 2pz -0.012288 -0.008530 -0.007970 -0.004351 -0.003524 0.010322 34O 2px -0.006020 -0.003697 -0.062981 0.044138 -0.051265 0.073997 34O 2py 0.019964 0.014097 0.027682 -0.019814 0.017023 -0.022467 34O 3pz -0.005437 -0.003218 0.003847 -0.001202 0.001954 0.005145 34O 3px 0.000960 0.003788 -0.011482 0.008228 -0.022342 0.021148 34O 3py 0.007801 0.004062 -0.003666 -0.001349 0.002590 -0.007532 34O 1dz2 0.000246 0.000126 0.001226 -0.000770 0.000953 -0.001617 34O 1dxz -0.000579 -0.000386 0.000195 -0.000188 0.000145 -0.000020 34O 1dyz 0.000210 0.000082 -0.000254 -0.000087 -0.000201 -0.000091 34O 1dx2y2 0.000212 0.000155 -0.002037 0.001374 -0.001521 0.002122 34O 1dxy 0.000956 0.000617 0.000705 -0.000648 0.000545 -0.000997 34O 2dz2 -0.000179 -0.000132 0.001199 -0.000346 0.001213 -0.001113 34O 2dxz -0.001721 -0.001536 0.001195 -0.001207 0.000830 -0.001406 34O 2dyz -0.000625 -0.000071 -0.001116 0.001305 -0.000812 0.002366 34O 2dx2y2 0.000742 0.000952 -0.003291 0.002163 -0.002901 0.003781 34O 2dxy 0.002274 0.002030 -0.000472 0.000612 0.000099 0.001284 34O 1f0 0.000402 0.000298 0.000083 -0.000003 0.000101 -0.000194 34O 1f+1 -0.000045 -0.000049 0.000422 -0.000309 0.000375 -0.000481 34O 1f-1 -0.000175 -0.000126 -0.000109 0.000101 -0.000084 0.000093 34O 1f+2 -0.000233 -0.000180 0.000133 -0.000212 0.000166 -0.000138 34O 1f-2 0.000305 0.000206 0.000168 -0.000078 0.000157 -0.000280 34O 1f+3 -0.000561 -0.000424 0.000299 -0.000142 0.000251 -0.000323 34O 1f-3 -0.000555 -0.000405 -0.000466 0.000354 -0.000392 0.000536 35O 1s 0.001678 0.009432 -0.013063 0.014529 0.015162 -0.013025 35O 2s 0.004006 0.022530 -0.031102 0.034738 0.036273 -0.031146 35O 3s -0.006035 -0.034060 0.043950 -0.051481 -0.054079 0.046276 35O 4s -0.007950 -0.045199 0.082727 -0.079749 -0.084903 0.070864 35O 5s -0.004973 -0.029948 0.042246 -0.075219 -0.058042 0.069674 35O 1pz 0.003918 0.015947 -0.026066 0.014536 0.018424 -0.021881 35O 1px 0.001087 0.002277 -0.076357 0.075829 0.074826 -0.069002 35O 1py 0.000264 0.009920 -0.047113 0.047130 0.041948 -0.027316 35O 2pz 0.003450 0.013717 -0.022763 0.012755 0.015758 -0.019336 35O 2px 0.000864 0.001240 -0.057287 0.055904 0.056548 -0.051624 35O 2py 0.000307 0.008352 -0.037230 0.037137 0.032836 -0.020462 35O 3pz 0.000545 0.004583 0.005270 0.004309 0.000286 -0.006802 35O 3px -0.000784 -0.003790 -0.013282 0.022910 0.026394 -0.018128 35O 3py 0.001067 0.001270 -0.003272 0.013149 0.011123 -0.010275 35O 1dz2 -0.000047 0.000080 0.001325 -0.000968 -0.001118 0.001016 35O 1dxz 0.000100 0.000545 -0.000347 0.000332 0.000334 -0.000410 35O 1dyz 0.000126 0.000345 0.000024 0.000253 0.000046 -0.000418 35O 1dx2y2 -0.000064 -0.000248 -0.001342 0.001200 0.001173 -0.001071 35O 1dxy 0.000015 0.000220 -0.001502 0.001542 0.001331 -0.001150 35O 2dz2 -0.000000 0.000381 0.002479 -0.002638 -0.002473 0.002653 35O 2dxz 0.000343 0.002047 0.000453 -0.000637 0.000073 0.000330 35O 2dyz 0.000047 0.000815 0.001254 -0.002033 -0.000930 0.001731 35O 2dx2y2 -0.000172 -0.001210 -0.002692 0.002555 0.002567 -0.002356 35O 2dxy 0.000054 0.000493 -0.001967 0.001670 0.002197 -0.001032 35O 1f0 -0.000051 -0.000314 0.000215 -0.000200 -0.000225 0.000208 35O 1f+1 0.000053 0.000272 0.000279 -0.000321 -0.000316 0.000190 35O 1f-1 0.000031 0.000150 0.000041 -0.000031 0.000008 -0.000072 35O 1f+2 0.000033 0.000152 -0.000048 -0.000011 0.000053 -0.000101 35O 1f-2 0.000085 0.000431 -0.000400 0.000396 0.000412 -0.000404 35O 1f+3 0.000057 0.000320 0.000039 0.000006 -0.000043 0.000121 35O 1f-3 -0.000003 0.000014 0.000684 -0.000718 -0.000717 0.000569 54 55 56 57 58 59 -0.52800 -0.52274 -0.50390 -0.47929 -0.47173 -0.46991 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000118 0.000182 -0.008047 -0.000052 -0.000159 -0.000021 0Cu 2s -0.000361 -0.000577 0.025477 0.000168 0.000425 0.000067 0Cu 3s 0.000916 0.001385 -0.061409 -0.000390 -0.001359 -0.000166 0Cu 4s 0.000737 0.001338 -0.058738 -0.000401 -0.000493 -0.000159 0Cu 5s -0.002284 -0.005228 0.239887 0.001892 -0.005240 -0.000144 0Cu 6s -0.000993 -0.000569 0.023773 0.000116 0.013209 0.000697 0Cu 1pz -0.004003 -0.007896 -0.000880 -0.000032 0.003316 -0.018622 0Cu 1px -0.001169 -0.002739 0.002517 0.000021 -0.002618 -0.006489 0Cu 1py -0.000137 0.000235 0.000564 0.000104 0.019787 0.002357 0Cu 2pz 0.010951 0.021888 0.002450 0.000095 -0.009186 0.051555 0Cu 2px 0.003199 0.007595 -0.007039 -0.000057 0.007246 0.017973 0Cu 2py 0.000383 -0.000662 -0.001624 -0.000292 -0.054790 -0.006529 0Cu 3pz 0.001139 -0.000469 -0.000048 -0.000067 -0.000158 0.001234 0Cu 3px 0.000330 -0.000176 0.000423 -0.000009 0.000118 0.000359 0Cu 3py -0.000055 0.000100 0.000509 0.000025 -0.001200 -0.000138 0Cu 1dz2 -0.006243 -0.007969 0.027228 -0.072077 -0.001040 0.002926 0Cu 1dxz -0.012621 0.010090 0.036287 0.009492 0.000930 -0.005576 0Cu 1dyz -0.040153 -0.000626 0.007951 -0.185598 -0.003449 -0.002079 0Cu 1dx2y2 -0.009105 0.004337 -0.052789 -0.024946 -0.001862 -0.002122 0Cu 1dxy -0.014709 -0.000323 -0.021786 -0.073241 0.012789 0.001009 0Cu 2dz2 -0.003665 -0.004463 0.016138 -0.041138 -0.000665 0.001921 0Cu 2dxz -0.007274 0.005654 0.021539 0.005368 0.000603 -0.003624 0Cu 2dyz -0.023284 -0.000283 0.004693 -0.105957 -0.002174 -0.001429 0Cu 2dx2y2 -0.005242 0.002446 -0.031380 -0.014261 -0.001210 -0.001428 0Cu 2dxy -0.008550 -0.000142 -0.012839 -0.041842 0.007987 0.000580 0Cu 3dz2 -0.002237 -0.004574 0.015227 -0.029917 -0.000432 0.000737 0Cu 3dxz -0.006991 0.005743 0.020384 0.003952 0.000242 -0.001511 0Cu 3dyz -0.018548 -0.000278 0.004261 -0.077134 -0.001213 -0.000103 0Cu 3dx2y2 -0.004404 0.002625 -0.029522 -0.010436 -0.000625 -0.000378 0Cu 3dxy -0.006623 -0.000116 -0.012328 -0.030436 0.004110 0.000539 0Cu 4pz -0.020662 -0.018160 -0.000793 -0.000372 0.010665 -0.065461 0Cu 4px -0.006449 -0.006313 -0.000324 -0.000236 -0.005871 -0.022345 0Cu 4py 0.000325 -0.000252 -0.002109 0.000448 0.069147 0.008977 0Cu 4dz2 0.001159 -0.004804 0.010022 -0.003374 0.001196 -0.007138 0Cu 4dxz -0.003692 0.002996 0.011897 0.000669 -0.004102 0.004738 0Cu 4dyz -0.004736 -0.007478 0.003215 -0.007855 0.002663 -0.012997 0Cu 4dx2y2 -0.002602 0.001935 -0.018204 -0.000917 0.008284 0.001259 0Cu 4dxy -0.001189 -0.002754 -0.012609 -0.002753 0.001979 -0.005417 0Cu 1f0 0.000105 0.000055 0.000033 0.000031 0.000578 0.000262 0Cu 1f+1 0.000143 -0.000343 -0.000021 -0.000028 0.000139 -0.000398 0Cu 1f-1 -0.000061 -0.000402 0.000001 0.000045 0.000937 -0.000715 0Cu 1f+2 -0.000012 0.000638 -0.000025 0.000026 0.000044 0.001099 0Cu 1f-2 -0.000065 0.000108 -0.000009 -0.000076 0.000820 0.000258 0Cu 1f+3 0.000020 -0.000335 -0.000044 0.000006 -0.000440 -0.000619 0Cu 1f-3 0.000025 0.000016 -0.000026 0.000044 0.000389 0.000065 1Cu 1s 0.000048 -0.000177 0.008373 0.000067 -0.000161 -0.000042 1Cu 2s -0.000143 0.000567 -0.026756 -0.000217 0.000438 0.000133 1Cu 3s 0.000384 -0.001334 0.063451 0.000507 -0.001365 -0.000315 1Cu 4s 0.000244 -0.001350 0.063169 0.000534 -0.000512 -0.000319 1Cu 5s -0.000246 0.005171 -0.251409 -0.002494 -0.005199 0.000519 1Cu 6s -0.000424 0.000556 -0.027555 -0.000348 0.014969 0.000872 1Cu 1pz 0.003778 -0.007308 -0.000976 -0.000109 -0.003375 0.018917 1Cu 1px 0.001144 -0.002581 0.003047 -0.000030 0.002618 0.006587 1Cu 1py -0.000345 0.000275 0.000666 -0.000046 -0.020160 -0.002434 1Cu 2pz -0.010274 0.020171 0.002705 0.000314 0.009312 -0.052156 1Cu 2px -0.003111 0.007127 -0.008480 0.000084 -0.007212 -0.018171 1Cu 2py 0.000941 -0.000765 -0.001906 0.000124 0.055589 0.006716 1Cu 3pz -0.001437 -0.000046 0.000017 -0.000097 0.000303 -0.002175 1Cu 3px -0.000429 -0.000021 0.000220 0.000001 -0.000265 -0.000678 1Cu 3py 0.000094 0.000062 0.000499 0.000017 0.002228 0.000248 1Cu 1dz2 0.002483 0.007435 -0.025335 0.038400 -0.002164 0.006079 1Cu 1dxz -0.013430 -0.008405 -0.034063 -0.004744 0.002414 -0.010486 1Cu 1dyz -0.017541 0.002654 -0.007038 0.101181 -0.005947 -0.003221 1Cu 1dx2y2 -0.006510 -0.003269 0.049329 0.013517 -0.003723 -0.004249 1Cu 1dxy -0.006023 0.001004 0.020416 0.039971 0.017367 0.001052 1Cu 2dz2 0.001221 0.004239 -0.014981 0.023204 -0.001335 0.003781 1Cu 2dxz -0.007747 -0.004743 -0.020169 -0.002830 0.001468 -0.006520 1Cu 2dyz -0.010706 0.001584 -0.004162 0.061095 -0.003651 -0.002122 1Cu 2dx2y2 -0.003823 -0.001823 0.029251 0.008170 -0.002298 -0.002688 1Cu 2dxy -0.003707 0.000595 0.011978 0.024148 0.010734 0.000598 1Cu 3dz2 0.000950 0.004771 -0.015148 0.023458 -0.001062 0.002342 1Cu 3dxz -0.007671 -0.005153 -0.020390 -0.003102 0.000970 -0.004128 1Cu 3dyz -0.011129 0.002099 -0.004137 0.061895 -0.002597 -0.000787 1Cu 3dx2y2 -0.003792 -0.002070 0.029408 0.008196 -0.001575 -0.001487 1Cu 3dxy -0.003837 0.000763 0.012288 0.024401 0.006775 0.000605 1Cu 4pz 0.020776 -0.016756 -0.001452 -0.000681 -0.010491 0.066125 1Cu 4px 0.006661 -0.005999 0.002357 -0.000503 0.005840 0.022538 1Cu 4py -0.001908 0.000069 -0.001729 0.000122 -0.070256 -0.009087 1Cu 4dz2 0.001860 0.004425 -0.010128 0.005076 0.001428 -0.006633 1Cu 4dxz -0.004042 -0.002446 -0.011554 -0.000868 -0.004097 0.003538 1Cu 4dyz -0.004025 0.007406 -0.003532 0.012378 0.002836 -0.014344 1Cu 4dx2y2 -0.002824 -0.001811 0.017699 0.001655 0.008314 0.000916 1Cu 4dxy -0.000786 0.002691 0.013087 0.004622 0.003990 -0.005567 1Cu 1f0 -0.000125 0.000069 0.000013 0.000054 -0.000647 -0.000305 1Cu 1f+1 -0.000171 -0.000311 -0.000005 -0.000064 -0.000154 0.000420 1Cu 1f-1 0.000043 -0.000389 0.000005 0.000071 -0.001045 0.000798 1Cu 1f+2 0.000026 0.000609 -0.000006 0.000045 -0.000058 -0.001214 1Cu 1f-2 0.000037 0.000092 0.000003 -0.000154 -0.000903 -0.000278 1Cu 1f+3 -0.000011 -0.000319 -0.000017 0.000015 0.000475 0.000683 1Cu 1f-3 -0.000032 0.000022 -0.000012 0.000086 -0.000409 -0.000074 2C 1s 0.003798 -0.009640 0.000346 -0.001191 -0.000029 -0.000082 2C 2s 0.008199 -0.020818 0.000743 -0.002570 -0.000062 -0.000173 2C 3s -0.012104 0.030141 -0.000985 0.003863 -0.000204 0.000462 2C 4s -0.021225 0.057516 -0.002715 0.006815 0.002138 -0.000925 2C 5s -0.005384 -0.024870 0.011051 -0.007314 -0.007284 0.012748 2C 1pz 0.016554 -0.043359 0.014178 -0.024525 -0.016369 0.017248 2C 1px 0.000004 -0.008168 -0.037546 0.043341 0.049303 -0.055628 2C 1py 0.009109 -0.025483 -0.006141 0.001392 0.009312 -0.010786 2C 2pz 0.010121 -0.024493 0.009624 -0.017410 -0.010405 0.012227 2C 2px -0.000036 -0.004390 -0.026011 0.031077 0.035953 -0.041375 2C 2py 0.005081 -0.014001 -0.004287 0.000908 0.007315 -0.008656 2C 3pz 0.002972 -0.016202 0.005192 -0.007793 -0.008673 0.006265 2C 3px -0.001154 -0.004666 -0.007820 0.011682 0.017916 -0.015096 2C 3py 0.001740 -0.009748 0.000251 0.000169 0.002484 -0.000221 2C 1dz2 0.000746 -0.001913 0.000976 -0.001325 -0.000876 0.000973 2C 1dxz 0.000198 -0.000764 -0.001265 0.000990 0.001204 -0.001355 2C 1dyz 0.000882 -0.002500 -0.000323 -0.000039 0.000621 -0.000783 2C 1dx2y2 -0.000356 0.000719 -0.000750 0.001118 0.000948 -0.001131 2C 1dxy 0.000152 -0.000498 0.000023 -0.000414 -0.000404 0.000603 2C 2dz2 0.000314 0.000015 0.001093 -0.001298 -0.001201 0.001200 2C 2dxz -0.000329 -0.000426 -0.001766 0.001615 0.002523 -0.002542 2C 2dyz 0.000408 0.000729 -0.000074 -0.000320 0.000320 -0.000212 2C 2dx2y2 -0.000031 0.000389 -0.000208 0.000441 0.000136 -0.000029 2C 2dxy -0.000234 0.000335 -0.001476 0.001473 0.002100 -0.002323 2C 1f0 -0.000023 0.000154 0.000659 -0.000650 -0.000745 0.000829 2C 1f+1 -0.000038 -0.000029 -0.000703 0.000700 0.000818 -0.000869 2C 1f-1 -0.000158 0.000541 0.000327 -0.000345 -0.000322 0.000366 2C 1f+2 0.000008 -0.000204 -0.000159 0.000219 0.000233 -0.000236 2C 1f-2 -0.000310 0.000646 -0.001019 0.001107 0.001111 -0.001240 2C 1f+3 0.000143 -0.000429 -0.000395 0.000375 0.000501 -0.000573 2C 1f-3 -0.000124 0.000440 0.000189 -0.000132 -0.000194 0.000205 3C 1s -0.003543 -0.006917 0.000136 0.001180 -0.000224 -0.000178 3C 2s -0.007652 -0.014943 0.000303 0.002556 -0.000478 -0.000388 3C 3s 0.011434 0.021811 -0.000397 -0.003907 0.000749 0.000768 3C 4s 0.019073 0.040543 -0.000916 -0.006185 0.001333 0.000260 3C 5s 0.003456 -0.021599 -0.011172 0.003679 0.003101 -0.009838 3C 1pz -0.006767 -0.018003 0.012848 0.021741 0.017336 0.016089 3C 1px -0.009507 -0.012320 -0.036957 -0.041311 -0.054103 -0.050837 3C 1py 0.013533 0.029181 -0.008635 -0.019438 -0.009562 -0.009594 3C 2pz -0.004092 -0.011143 0.008866 0.016086 0.013874 0.012035 3C 2px -0.005712 -0.007562 -0.025842 -0.029571 -0.040038 -0.036852 3C 2py 0.008520 0.015877 -0.005724 -0.013657 -0.007209 -0.006588 3C 3pz -0.000437 -0.004191 0.001516 0.005534 0.002827 0.003662 3C 3px -0.004066 -0.003055 -0.009389 -0.012432 -0.016476 -0.020976 3C 3py 0.002349 0.014883 0.000073 -0.006781 -0.003004 -0.001300 3C 1dz2 0.000166 0.000285 -0.000294 -0.000637 -0.000699 -0.000628 3C 1dxz -0.000313 -0.000679 0.000230 0.000737 0.000729 0.000590 3C 1dyz 0.000660 0.001542 -0.000677 -0.001144 -0.000627 -0.000590 3C 1dx2y2 0.000544 0.001190 -0.000443 -0.000713 -0.000185 -0.000159 3C 1dxy 0.000678 0.001105 0.001509 0.001209 0.001810 0.001618 3C 2dz2 0.000147 -0.000518 0.000412 0.000608 0.000960 0.000787 3C 2dxz -0.000345 -0.000208 -0.000732 -0.000467 -0.001315 -0.001028 3C 2dyz 0.000289 -0.000203 -0.000874 -0.001095 -0.001011 -0.000955 3C 2dx2y2 -0.000008 0.000454 -0.001295 -0.001789 -0.002000 -0.001771 3C 2dxy 0.000564 -0.000153 0.001735 0.001562 0.002425 0.002308 3C 1f0 -0.000047 -0.000087 0.000021 0.000038 0.000074 0.000052 3C 1f+1 0.000195 0.000359 0.000057 -0.000015 0.000063 0.000063 3C 1f-1 0.000066 0.000258 -0.000479 -0.000566 -0.000585 -0.000525 3C 1f+2 -0.000303 -0.000519 -0.000662 -0.000677 -0.000889 -0.000818 3C 1f-2 0.000068 -0.000017 0.000662 0.000653 0.000788 0.000714 3C 1f+3 0.000039 0.000320 -0.000618 -0.000680 -0.000804 -0.000743 3C 1f-3 -0.000050 -0.000007 -0.000854 -0.000933 -0.001046 -0.000959 4C 1s -0.008394 0.022046 -0.001390 0.005233 0.001014 -0.001105 4C 2s -0.018304 0.048033 -0.003045 0.011485 0.002204 -0.002427 4C 3s 0.029925 -0.078151 0.004581 -0.019876 -0.002143 0.002973 4C 4s 0.045247 -0.119833 0.010232 -0.025258 -0.015251 0.013795 4C 5s 0.011792 -0.001540 -0.000606 -0.004259 -0.007880 0.012821 4C 1pz 0.002534 0.004223 0.036004 -0.030939 -0.036301 0.040582 4C 1px -0.013668 0.003381 -0.110238 0.104000 0.106442 -0.115749 4C 1py -0.004084 0.008924 -0.021217 0.020173 0.019773 -0.020151 4C 2pz -0.000332 0.010175 0.022120 -0.016856 -0.025024 0.026951 4C 2px -0.007723 0.003404 -0.065720 0.060416 0.068454 -0.073739 4C 2py -0.003516 0.011209 -0.012693 0.011998 0.012324 -0.011854 4C 3pz -0.001050 -0.027415 0.016206 -0.008886 -0.007242 0.013522 4C 3px 0.000676 -0.001473 -0.026436 0.008707 -0.004450 0.004402 4C 3py -0.000458 -0.013740 -0.001373 -0.002531 -0.006850 0.008883 4C 1dz2 0.000210 0.000280 0.001619 -0.001400 -0.001082 0.001441 4C 1dxz -0.001019 0.001124 -0.002629 0.001565 0.001602 -0.002095 4C 1dyz 0.000145 -0.000303 0.000197 -0.000565 -0.000394 0.000026 4C 1dx2y2 0.000568 -0.001603 -0.000157 0.000323 -0.000197 -0.000508 4C 1dxy -0.000091 -0.000709 -0.001901 0.001250 0.001921 -0.000976 4C 2dz2 -0.000370 -0.002389 -0.004626 0.003679 0.002682 -0.001915 4C 2dxz 0.000051 0.000106 0.008027 -0.007556 -0.004899 0.003877 4C 2dyz 0.000693 -0.003992 -0.000073 -0.000423 -0.001786 -0.000077 4C 2dx2y2 0.000976 -0.001925 0.000593 0.000386 -0.001314 -0.000515 4C 2dxy 0.001887 -0.002133 0.007079 -0.006156 -0.002871 0.006599 4C 1f0 -0.000298 0.000689 -0.001236 0.001257 0.001531 -0.001298 4C 1f+1 -0.000678 0.001510 0.000767 -0.000617 -0.000902 0.000637 4C 1f-1 -0.000486 0.001300 0.000091 0.000066 -0.000393 0.000194 4C 1f+2 0.000724 -0.001620 0.001646 -0.001678 -0.002094 0.002037 4C 1f-2 -0.000180 0.000307 0.000662 -0.000545 -0.000314 0.000667 4C 1f+3 0.000104 0.000140 0.001777 -0.001667 -0.001764 0.002415 4C 1f-3 -0.000355 0.000889 0.001042 -0.000886 -0.001205 0.001466 5C 1s 0.007793 0.015647 -0.001418 -0.005623 -0.001288 -0.001281 5C 2s 0.016996 0.034090 -0.003098 -0.012326 -0.002826 -0.002804 5C 3s -0.027853 -0.055613 0.005665 0.021854 0.005721 0.005561 5C 4s -0.041775 -0.083906 0.004544 0.022881 0.000829 0.000790 5C 5s -0.010553 0.001519 0.004059 0.003151 -0.001347 -0.012008 5C 1pz 0.006164 0.000105 0.035710 0.033460 0.040063 0.035989 5C 1px -0.015373 -0.001642 -0.108500 -0.105038 -0.114932 -0.105409 5C 1py -0.004925 -0.008555 -0.022655 -0.017848 -0.026381 -0.024377 5C 2pz 0.004365 0.002516 0.021427 0.019164 0.025832 0.022572 5C 2px -0.008485 0.001202 -0.066471 -0.062108 -0.075757 -0.067817 5C 2py -0.004015 -0.010868 -0.013487 -0.008465 -0.016605 -0.014933 5C 3pz -0.000552 -0.015808 0.004973 0.006704 0.001113 -0.008702 5C 3px -0.000569 -0.010675 -0.030811 -0.007466 0.003249 -0.001199 5C 3py 0.000145 0.016588 0.000264 -0.006480 -0.000166 0.013956 5C 1dz2 0.000629 0.000671 0.000968 0.000618 0.000521 0.000935 5C 1dxz -0.000001 0.000638 -0.001203 -0.000635 -0.000415 -0.001257 5C 1dyz 0.000001 0.000494 -0.001374 -0.001289 -0.001207 -0.001048 5C 1dx2y2 -0.000879 -0.001075 -0.001758 -0.001543 -0.001612 -0.001416 5C 1dxy 0.000408 -0.000216 0.002461 0.001415 0.002240 0.001199 5C 2dz2 0.000627 0.000620 -0.003021 -0.002546 -0.002380 -0.000432 5C 2dxz 0.000970 -0.000241 0.004605 0.004775 0.004728 0.001877 5C 2dyz 0.001537 0.003704 0.003653 0.002777 0.002072 0.002534 5C 2dx2y2 -0.000212 -0.000296 0.004243 0.003587 0.002323 0.002046 5C 2dxy -0.001571 0.000777 -0.007898 -0.007537 -0.003115 -0.006143 5C 1f0 -0.000154 -0.000162 -0.001208 -0.001110 -0.001813 -0.001221 5C 1f+1 0.000423 0.000676 0.000917 0.000754 0.001443 0.000950 5C 1f-1 -0.000089 0.000062 0.000179 0.000159 0.000154 -0.000044 5C 1f+2 -0.000152 -0.000658 0.001599 0.001689 0.001925 0.001590 5C 1f-2 -0.000440 -0.000942 0.000695 0.000843 0.000985 0.001088 5C 1f+3 0.000828 0.001185 0.001650 0.001384 0.001896 0.002150 5C 1f-3 -0.000435 -0.000797 0.001206 0.001325 0.001211 0.001266 6C 1s 0.008437 -0.017207 -0.001585 -0.005273 0.001087 0.000999 6C 2s 0.018400 -0.037497 -0.003471 -0.011571 0.002370 0.002184 6C 3s -0.030117 0.061362 0.005171 0.019898 -0.002644 -0.002543 6C 4s -0.045445 0.091308 0.012242 0.026572 -0.014481 -0.013445 6C 5s -0.010845 -0.000681 -0.001497 0.004496 -0.002144 -0.012059 6C 1pz -0.004246 -0.000727 0.034094 0.033027 -0.035014 -0.032417 6C 1px 0.008990 0.001818 -0.108914 -0.103240 0.118255 0.108060 6C 1py 0.003271 -0.008250 -0.021233 -0.023003 0.021480 0.018701 6C 2pz -0.003400 0.002226 0.020547 0.019879 -0.022202 -0.020480 6C 2px 0.005167 0.003609 -0.066658 -0.060313 0.078048 0.069780 6C 2py 0.003123 -0.011099 -0.012957 -0.014268 0.013640 0.011286 6C 3pz 0.000289 -0.015605 0.004018 -0.000988 -0.000467 0.009943 6C 3px -0.000128 -0.010427 -0.031308 -0.012530 -0.002641 0.002432 6C 3py -0.000094 0.016216 0.001379 0.004292 -0.000649 -0.014945 6C 1dz2 0.000616 -0.000719 -0.001023 -0.000701 0.000495 0.000963 6C 1dxz 0.000069 -0.000717 0.001294 0.001112 -0.000684 -0.001486 6C 1dyz 0.000102 -0.000575 0.001093 0.000390 -0.000831 -0.000727 6C 1dx2y2 -0.000807 0.001127 0.001589 0.000751 -0.001235 -0.001012 6C 1dxy 0.000295 0.000256 -0.002626 -0.002060 0.002554 0.001504 6C 2dz2 0.000977 -0.000746 0.002813 0.002765 -0.002254 -0.000351 6C 2dxz 0.000724 0.000240 -0.004411 -0.003813 0.004274 0.001335 6C 2dyz 0.001368 -0.003808 -0.004328 -0.004044 0.003049 0.003409 6C 2dx2y2 -0.000542 0.000390 -0.004607 -0.005272 0.003195 0.002923 6C 2dxy -0.001031 -0.000944 0.007517 0.006476 -0.002469 -0.005428 6C 1f0 0.000063 -0.000105 -0.001189 -0.001169 0.001738 0.001162 6C 1f+1 -0.000384 0.000679 0.001082 0.001077 -0.001643 -0.001126 6C 1f-1 0.000137 0.000030 0.000164 0.000153 -0.000181 0.000057 6C 1f+2 0.000302 -0.000823 0.001475 0.001324 -0.001849 -0.001536 6C 1f-2 0.000514 -0.001069 0.000461 0.000306 -0.000798 -0.000910 6C 1f+3 -0.000740 0.001171 0.001909 0.001969 -0.002150 -0.002375 6C 1f-3 0.000609 -0.000981 0.000978 0.000853 -0.000995 -0.001070 7C 1s -0.009913 -0.020496 -0.001617 0.005532 -0.001203 0.001308 7C 2s -0.021611 -0.044648 -0.003531 0.012120 -0.002644 0.002853 7C 3s 0.035196 0.072376 0.006364 -0.021439 0.005713 -0.005625 7C 4s 0.054056 0.112801 0.005806 -0.023025 -0.001488 -0.001061 7C 5s 0.011793 0.000379 0.003285 -0.003466 -0.008159 0.012707 7C 1pz -0.004434 0.002446 0.034483 -0.035432 0.031284 -0.034869 7C 1px 0.021882 0.008131 -0.109953 0.101413 -0.108187 0.116428 7C 1py 0.006063 0.009745 -0.022731 0.020126 -0.024265 0.026163 7C 2pz -0.000114 0.008682 0.021719 -0.022423 0.021484 -0.023371 7C 2px 0.012440 0.006231 -0.065254 0.057579 -0.068980 0.073803 7C 2py 0.004982 0.011450 -0.013239 0.010424 -0.015120 0.016018 7C 3pz -0.001539 -0.028122 0.014380 0.001683 0.005728 -0.011455 7C 3px 0.000260 -0.001364 -0.026913 0.010158 0.004912 -0.004568 7C 3py -0.000986 -0.014004 -0.002978 0.005838 0.005331 -0.007433 7C 1dz2 0.000252 -0.000229 -0.001424 0.000635 -0.000748 0.001098 7C 1dxz -0.001297 -0.001151 0.002688 -0.001928 0.001814 -0.002300 7C 1dyz 0.000139 0.000241 0.000110 -0.000500 0.000020 -0.000456 7C 1dx2y2 0.000707 0.001509 0.000070 0.000201 -0.000456 -0.000181 7C 1dxy -0.000151 0.000628 0.001943 -0.001336 0.001934 -0.000981 7C 2dz2 -0.000677 0.002183 0.005155 -0.005099 0.003545 -0.002767 7C 2dxz 0.000573 0.000158 -0.007900 0.006652 -0.004729 0.003491 7C 2dyz 0.000984 0.003855 0.000820 -0.001184 -0.000804 -0.001189 7C 2dx2y2 0.001142 0.001856 -0.000753 0.000919 -0.001768 -0.000068 7C 2dxy 0.002591 0.002315 -0.006875 0.006249 -0.002875 0.006473 7C 1f0 0.000478 0.000748 -0.001108 0.000957 -0.001431 0.001162 7C 1f+1 0.000674 0.001316 0.001007 -0.001108 0.001134 -0.000889 7C 1f-1 0.000581 0.001218 0.000261 -0.000421 0.000470 -0.000277 7C 1f+2 -0.000970 -0.001644 0.001392 -0.001140 0.001898 -0.001832 7C 1f-2 0.000111 0.000191 0.000725 -0.000745 0.000365 -0.000725 7C 1f+3 -0.000277 -0.000018 0.001736 -0.001589 0.001721 -0.002348 7C 1f-3 0.000320 0.000728 0.001235 -0.001253 0.001410 -0.001699 8C 1s -0.003754 0.007570 0.000482 0.001269 -0.000065 -0.000018 8C 2s -0.008107 0.016352 0.001032 0.002741 -0.000132 -0.000043 8C 3s 0.012077 -0.023904 -0.001391 -0.004135 -0.000208 -0.000164 8C 4s 0.020408 -0.044154 -0.003683 -0.007155 0.002753 0.001555 8C 5s 0.003646 0.020788 0.012503 0.007154 0.000645 -0.012947 8C 1pz 0.007838 -0.020002 0.010224 0.007462 -0.016255 -0.015750 8C 1px 0.007891 -0.012218 -0.038413 -0.049610 0.054668 0.051100 8C 1py -0.014885 0.032285 -0.004773 0.001470 0.010336 0.009871 8C 2pz 0.004732 -0.012399 0.007306 0.005497 -0.013403 -0.012051 8C 2px 0.004621 -0.007384 -0.026664 -0.035671 0.040192 0.036823 8C 2py -0.009373 0.017832 -0.003698 0.001040 0.008888 0.007850 8C 3pz 0.000783 -0.004538 0.000939 0.001932 -0.003182 -0.004441 8C 3px 0.003557 -0.002947 -0.009720 -0.014474 0.016174 0.020500 8C 3py -0.002494 0.015519 0.001403 0.001628 0.003421 0.001078 8C 1dz2 0.000193 -0.000330 0.000247 0.000406 -0.000719 -0.000633 8C 1dxz -0.000329 0.000744 -0.000152 -0.000245 0.000722 0.000597 8C 1dyz 0.000743 -0.001706 0.000470 0.000047 -0.000641 -0.000592 8C 1dx2y2 0.000611 -0.001318 0.000281 -0.000238 -0.000168 -0.000154 8C 1dxy 0.000624 -0.001167 -0.001648 -0.001979 0.001826 0.001633 8C 2dz2 0.000110 0.000543 -0.000306 -0.000359 0.000689 0.000591 8C 2dxz -0.000305 0.000204 0.000795 0.001023 -0.001346 -0.001017 8C 2dyz 0.000338 0.000104 0.000907 0.000449 -0.001450 -0.001383 8C 2dx2y2 0.000091 -0.000545 0.001177 0.000798 -0.002032 -0.001773 8C 2dxy 0.000490 0.000157 -0.001734 -0.002003 0.002252 0.002144 8C 1f0 0.000047 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0.011559 -0.013962 9C 2px 0.001304 -0.002834 -0.026218 0.033033 -0.035780 0.040624 9C 2py -0.005805 -0.012629 -0.005953 0.012130 -0.007549 0.009124 9C 3pz -0.004523 -0.015820 0.003731 -0.000198 0.008712 -0.006543 9C 3px 0.001449 -0.004302 -0.008184 0.013770 -0.018486 0.015571 9C 3py -0.002350 -0.009551 -0.000466 0.003872 -0.002064 -0.000075 9C 1dz2 0.000939 0.001831 -0.000808 0.000391 -0.000886 0.000986 9C 1dxz 0.000165 0.000656 0.001295 -0.001391 0.001160 -0.001299 9C 1dyz 0.001036 0.002314 0.000586 -0.001255 0.000668 -0.000802 9C 1dx2y2 -0.000463 -0.000696 0.000724 -0.000700 0.001020 -0.001201 9C 1dxy 0.000168 0.000477 0.000070 0.000154 -0.000342 0.000541 9C 2dz2 0.000331 -0.000087 -0.001049 0.000717 -0.001305 0.001380 9C 2dxz -0.000429 0.000368 0.001839 -0.002104 0.002655 -0.002667 9C 2dyz 0.000331 -0.000815 0.000029 -0.000269 -0.000076 0.000247 9C 2dx2y2 -0.000058 -0.000389 0.000067 0.000240 -0.000037 0.000193 9C 2dxy -0.000349 -0.000385 0.001406 -0.001385 0.001956 -0.002109 9C 1f0 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2dz2 0.006082 -0.006029 -0.000876 0.000247 0.000853 -0.001426 29O 2dxz -0.007008 0.006990 -0.000343 -0.000367 0.000036 0.001832 29O 2dyz 0.013052 -0.012756 -0.001027 0.000343 0.000132 -0.002818 29O 2dx2y2 -0.002640 0.002582 0.000381 -0.000204 0.000723 0.000721 29O 2dxy 0.005004 -0.004938 0.001801 0.000146 0.000175 -0.001021 29O 1f0 -0.001268 0.001213 0.000257 -0.000081 -0.000014 0.000262 29O 1f+1 -0.001258 0.001240 -0.000113 -0.000058 -0.000011 0.000295 29O 1f-1 -0.001245 0.001178 0.000245 -0.000085 0.000063 0.000242 29O 1f+2 -0.000241 0.000202 -0.000105 -0.000002 0.000004 -0.000011 29O 1f-2 0.002072 -0.001975 0.000016 0.000138 0.000071 -0.000389 29O 1f+3 -0.000224 0.000222 -0.000009 -0.000026 -0.000067 0.000058 29O 1f-3 -0.001023 0.000974 -0.000170 -0.000080 -0.000102 0.000178 30O 1s -0.002835 -0.007337 0.008933 0.013600 0.012566 0.011721 30O 2s -0.006796 -0.017563 0.021179 0.032509 0.029933 0.027937 30O 3s 0.010188 0.026388 -0.029080 -0.048295 -0.043027 -0.040450 30O 4s 0.016669 0.038300 -0.056670 -0.075540 -0.073178 -0.067061 30O 5s 0.016328 0.047716 -0.015957 -0.054612 -0.052068 -0.048369 30O 1pz 0.003874 0.017208 -0.073246 -0.074280 -0.085359 -0.060945 30O 1px -0.002870 -0.021400 0.043132 0.052495 0.055958 0.053517 30O 1py -0.001150 -0.029515 0.094475 0.095648 0.089836 0.094757 30O 2pz 0.002374 0.013023 -0.061175 -0.059834 -0.068956 -0.048948 30O 2px -0.000975 -0.014550 0.034506 0.041336 0.042401 0.040766 30O 2py -0.000118 -0.023515 0.079404 0.077780 0.072866 0.077620 30O 3pz 0.000098 0.006201 -0.007969 -0.024274 -0.030933 -0.025809 30O 3px 0.000925 -0.002970 0.015956 0.022640 0.021506 0.024569 30O 3py -0.000113 -0.012245 0.008715 0.029568 0.034955 0.037548 30O 1dz2 0.000060 0.000223 -0.000317 -0.000274 -0.000506 -0.000267 30O 1dxz 0.000127 0.000462 -0.001695 -0.001638 -0.001785 -0.001340 30O 1dyz 0.000026 0.000661 -0.001522 -0.001592 -0.002002 -0.001989 30O 1dx2y2 -0.000002 -0.000018 0.000034 -0.000119 -0.000356 -0.000156 30O 1dxy -0.000136 -0.000731 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0.023112 -0.036700 -0.034130 31O 4s 0.021092 -0.044456 0.046523 0.038618 -0.062831 -0.057102 31O 5s 0.018998 -0.052416 0.007318 0.019637 -0.041306 -0.037405 31O 1pz -0.009613 0.021911 -0.070737 -0.065452 0.085705 0.059953 31O 1px 0.005845 -0.023876 0.032611 0.023907 -0.040737 -0.039006 31O 1py 0.007929 -0.036391 0.093269 0.086804 -0.092426 -0.097633 31O 2pz -0.006955 0.016658 -0.059253 -0.053169 0.069489 0.048335 31O 2px 0.003294 -0.016251 0.026538 0.019290 -0.030581 -0.029467 31O 2py 0.005549 -0.028909 0.078407 0.070861 -0.075141 -0.080097 31O 3pz -0.001635 0.007606 -0.007834 -0.020906 0.031248 0.025324 31O 3px 0.000347 -0.003816 0.012680 0.012463 -0.016056 -0.019085 31O 3py 0.001649 -0.014240 0.009303 0.026107 -0.036155 -0.038250 31O 1dz2 0.000068 -0.000227 0.000232 0.000041 -0.000356 -0.000136 31O 1dxz 0.000265 -0.000589 0.001583 0.001298 -0.001704 -0.001222 31O 1dyz 0.000097 -0.000713 0.001363 0.001142 -0.001863 -0.001858 31O 1dx2y2 -0.000018 0.000056 0.000027 0.000229 -0.000502 -0.000292 31O 1dxy -0.000308 0.000925 -0.002063 -0.001795 0.001898 0.001929 31O 2dz2 0.000064 0.000126 0.000037 -0.000170 0.000063 0.000162 31O 2dxz 0.000428 -0.001377 0.003260 0.003084 -0.003676 -0.003396 31O 2dyz -0.000183 0.000304 0.001618 0.001063 -0.000427 -0.000554 31O 2dx2y2 -0.000547 0.001161 -0.000624 -0.000512 0.001263 0.001313 31O 2dxy -0.000539 0.002240 -0.003935 -0.003863 0.004539 0.004308 31O 1f0 0.000087 -0.000245 0.000450 0.000602 -0.000532 -0.000548 31O 1f+1 0.000015 -0.000037 0.000259 0.000276 -0.000308 -0.000241 31O 1f-1 0.000069 -0.000090 0.000364 0.000426 -0.000509 -0.000307 31O 1f+2 0.000098 -0.000256 0.000534 0.000740 -0.000640 -0.000587 31O 1f-2 -0.000025 0.000285 -0.000816 -0.000587 0.000863 0.000784 31O 1f+3 -0.000041 -0.000146 0.000594 0.000413 -0.000568 -0.000570 31O 1f-3 0.000022 0.000024 -0.000140 -0.000034 0.000157 0.000106 32O 1s -0.000002 0.000004 -0.000489 0.000070 -0.002611 -0.000194 32O 2s 0.000016 0.000023 -0.001300 0.000167 -0.006266 -0.000461 32O 3s -0.000232 -0.000171 0.003509 -0.000233 0.009487 0.000622 32O 4s 0.000521 0.000181 -0.002431 -0.000380 0.014473 0.001541 32O 5s 0.000256 0.000786 0.013016 -0.000884 0.014590 -0.000331 32O 1pz 0.253555 0.203805 0.018766 -0.012488 0.001500 -0.043568 32O 1px 0.093183 0.075286 -0.030044 -0.005003 0.009410 -0.013788 32O 1py -0.005631 -0.004405 0.007404 0.000586 -0.026961 -0.001899 32O 2pz 0.207767 0.166694 0.016819 -0.010402 0.000952 -0.035448 32O 2px 0.076403 0.061698 -0.028543 -0.004176 0.008537 -0.011098 32O 2py -0.004632 -0.003588 0.006400 0.000510 -0.022415 -0.001591 32O 3pz 0.087885 0.075182 0.006343 -0.005882 0.003223 -0.022915 32O 3px 0.031926 0.027507 -0.006779 -0.002008 -0.001749 -0.008143 32O 3py -0.001624 -0.001403 0.007586 -0.000231 -0.010755 -0.001076 32O 1dz2 0.002996 0.002477 0.000145 -0.000116 0.000087 -0.000654 32O 1dxz -0.003746 -0.003105 -0.000080 0.000196 -0.000194 0.000834 32O 1dyz 0.005837 0.004649 0.000296 -0.000174 0.000081 -0.000877 32O 1dx2y2 -0.001524 -0.001269 -0.000003 0.000085 0.000225 0.000376 32O 1dxy 0.002247 0.001802 -0.000367 -0.000069 0.000068 -0.000327 32O 2dz2 0.006356 0.005378 0.000939 -0.000244 0.000978 -0.001540 32O 2dxz -0.007649 -0.006528 0.000332 0.000422 -0.000002 0.002075 32O 2dyz 0.014122 0.011806 0.001208 -0.000337 0.000218 -0.003159 32O 2dx2y2 -0.003069 -0.002582 -0.000368 0.000249 0.000782 0.000863 32O 2dxy 0.005360 0.004519 -0.001999 -0.000142 0.000230 -0.001112 32O 1f0 0.001315 0.001078 0.000289 -0.000098 0.000022 -0.000285 32O 1f+1 0.001399 0.001178 -0.000124 -0.000074 0.000022 -0.000337 32O 1f-1 0.001396 0.001132 0.000284 -0.000102 -0.000066 -0.000283 32O 1f+2 0.000277 0.000202 -0.000128 -0.000007 0.000001 0.000009 32O 1f-2 -0.002190 -0.001787 0.000007 0.000162 -0.000089 0.000428 32O 1f+3 0.000191 0.000163 -0.000010 -0.000027 0.000076 -0.000053 32O 1f-3 0.001106 0.000902 -0.000189 -0.000095 0.000121 -0.000200 33O 1s 0.006236 0.010432 -0.007241 0.006439 -0.009609 0.010536 33O 2s 0.014880 0.024985 -0.017177 0.015341 -0.022896 0.025106 33O 3s -0.021634 -0.037596 0.023639 -0.022243 0.032900 -0.036103 33O 4s -0.036612 -0.055351 0.045941 -0.037100 0.056096 -0.061922 33O 5s -0.025191 -0.062124 0.014561 -0.020443 0.046498 -0.047188 33O 1pz 0.040718 0.048993 -0.103280 0.092554 -0.106254 0.102733 33O 1px -0.031031 -0.040021 0.050228 -0.039727 0.049817 -0.061520 33O 1py 0.014478 0.019857 -0.043519 0.041685 -0.030307 0.052539 33O 2pz 0.032677 0.038107 -0.086537 0.075536 -0.086389 0.083345 33O 2px -0.023629 -0.028749 0.041143 -0.032199 0.037984 -0.047678 33O 2py 0.012106 0.016633 -0.036926 0.034016 -0.025348 0.043668 33O 3pz 0.005917 0.015414 -0.011915 0.027256 -0.036998 0.035906 33O 3px -0.007988 -0.007863 0.013462 -0.016276 0.014888 -0.018571 33O 3py 0.000470 0.009319 -0.000985 0.010442 -0.011387 0.019085 33O 1dz2 0.000185 0.000339 -0.000629 0.000578 -0.000820 0.001108 33O 1dxz -0.001080 -0.001496 0.002606 -0.002126 0.002574 -0.002569 33O 1dyz 0.000070 0.000354 -0.000308 0.000212 -0.000793 0.000818 33O 1dx2y2 0.000608 0.000800 -0.001166 0.000805 -0.000772 0.001176 33O 1dxy -0.000260 -0.000444 0.000815 -0.000848 0.000710 -0.000946 33O 2dz2 -0.000044 -0.000541 -0.000418 0.000390 0.000260 -0.000078 33O 2dxz -0.001863 -0.002351 0.004546 -0.004168 0.004213 -0.004568 33O 2dyz -0.000587 -0.001627 0.000698 -0.000958 0.001671 -0.001921 33O 2dx2y2 0.000926 0.001825 -0.002255 0.001950 -0.002028 0.002505 33O 2dxy -0.000403 -0.000776 0.001028 -0.001238 0.001244 -0.001247 33O 1f0 0.000031 0.000033 -0.000134 0.000168 -0.000235 0.000085 33O 1f+1 -0.000362 -0.000424 0.000938 -0.000822 0.000949 -0.000967 33O 1f-1 0.000262 0.000340 -0.000471 0.000761 -0.000537 0.000605 33O 1f+2 0.000183 0.000182 -0.000397 0.000175 -0.000363 0.000349 33O 1f-2 -0.000166 -0.000251 0.000461 -0.000348 0.000403 -0.000521 33O 1f+3 0.000049 0.000054 -0.000009 0.000041 -0.000036 -0.000001 33O 1f-3 -0.000132 -0.000130 0.000328 -0.000298 0.000320 -0.000362 34O 1s -0.004820 0.008306 0.008928 0.013358 -0.012385 -0.011504 34O 2s -0.011484 0.019881 0.021154 0.031915 -0.029483 -0.027380 34O 3s 0.016481 -0.029873 -0.028912 -0.047268 0.042173 0.039109 34O 4s 0.028933 -0.043550 -0.056466 -0.074329 0.071876 0.067276 34O 5s 0.020017 -0.048755 -0.023555 -0.056547 0.062601 0.053928 34O 1pz -0.001011 -0.000962 0.025567 0.020709 -0.029128 -0.009784 34O 1px -0.032835 0.043021 0.106243 0.113113 -0.120415 -0.106596 34O 1py 0.013296 -0.020297 -0.064568 -0.061090 0.055282 0.062700 34O 2pz -0.001190 -0.000252 0.021957 0.017119 -0.024934 -0.008604 34O 2px -0.025314 0.031850 0.087193 0.090614 -0.094607 -0.084259 34O 2py 0.011202 -0.016836 -0.055056 -0.050155 0.046209 0.052541 34O 3pz 0.001494 0.002391 -0.001800 0.002965 -0.010978 -0.005440 34O 3px -0.004908 0.012038 0.018575 0.037697 -0.041637 -0.034153 34O 3py -0.001277 -0.009502 -0.000870 -0.015198 0.019845 0.021151 34O 1dz2 0.000410 -0.000634 -0.001653 -0.001626 0.002017 0.001480 34O 1dxz 0.000011 -0.000047 0.000140 0.000214 -0.000344 -0.000298 34O 1dyz -0.000008 -0.000055 0.000217 0.000240 0.000136 0.000263 34O 1dx2y2 -0.000713 0.000932 0.002425 0.002335 -0.002216 -0.002195 34O 1dxy 0.000298 -0.000681 -0.001498 -0.001580 0.001829 0.001791 34O 2dz2 0.000489 -0.000332 -0.002031 -0.002267 0.001710 0.001527 34O 2dxz 0.000148 -0.000667 -0.000660 -0.000678 0.001359 0.001087 34O 2dyz -0.000460 0.001155 0.001395 0.001274 -0.002480 -0.002218 34O 2dx2y2 -0.000971 0.002197 0.004367 0.004678 -0.004692 -0.004649 34O 2dxy 0.000161 -0.000023 -0.001163 -0.001546 0.000328 0.000159 34O 1f0 0.000058 -0.000082 -0.000256 -0.000310 0.000322 0.000233 34O 1f+1 0.000176 -0.000239 -0.000588 -0.000665 0.000607 0.000639 34O 1f-1 -0.000048 0.000116 0.000232 0.000225 -0.000201 -0.000228 34O 1f+2 0.000041 -0.000087 0.000081 -0.000061 -0.000015 0.000052 34O 1f-2 0.000039 -0.000094 -0.000137 -0.000208 0.000219 0.000132 34O 1f+3 0.000092 -0.000056 -0.000287 -0.000289 0.000339 0.000227 34O 1f-3 -0.000252 0.000340 0.000992 0.001034 -0.001015 -0.000935 35O 1s 0.003461 0.009323 0.009117 -0.013372 0.011708 -0.012652 35O 2s 0.008296 0.022331 0.021627 -0.031972 0.027895 -0.030171 35O 3s -0.012414 -0.033698 -0.029889 0.047673 -0.040256 0.043864 35O 4s -0.020339 -0.048245 -0.057026 0.073546 -0.067508 0.071611 35O 5s -0.020864 -0.061968 -0.016400 0.053473 -0.046016 0.054458 35O 1pz 0.001401 0.011028 0.057181 -0.051840 0.053042 -0.046946 35O 1px 0.004335 0.037542 0.090430 -0.096364 0.099309 -0.098302 35O 1py 0.000536 0.027374 0.071360 -0.068771 0.056591 -0.080447 35O 2pz 0.001228 0.009931 0.049009 -0.042682 0.045073 -0.039685 35O 2px 0.001495 0.026785 0.074787 -0.077484 0.078971 -0.077448 35O 2py -0.000287 0.021463 0.059757 -0.055762 0.045631 -0.065598 35O 3pz 0.000832 0.009299 -0.000902 -0.013369 0.017932 -0.019034 35O 3px -0.001993 0.008958 0.019607 -0.036126 0.040357 -0.042803 35O 3py -0.000230 0.011443 0.008359 -0.021864 0.024221 -0.031845 35O 1dz2 -0.000171 -0.000512 -0.001560 0.001492 -0.001443 0.001164 35O 1dxz 0.000036 0.000331 0.000987 -0.001100 0.001074 -0.001232 35O 1dyz -0.000007 0.000290 0.000339 -0.000381 0.000910 -0.000764 35O 1dx2y2 0.000080 0.000553 0.001424 -0.001302 0.001201 -0.001361 35O 1dxy 0.000133 0.000993 0.002138 -0.002082 0.002063 -0.002441 35O 2dz2 -0.000157 -0.001697 -0.003318 0.003405 -0.003756 0.004031 35O 2dxz -0.000327 -0.000073 0.001022 -0.001155 0.000185 -0.000463 35O 2dyz -0.000359 -0.001678 -0.000858 0.000668 -0.002015 0.002151 35O 2dx2y2 0.000307 0.001535 0.003226 -0.003344 0.003379 -0.003926 35O 2dxy -0.000008 0.001080 0.003400 -0.003508 0.002719 -0.002961 35O 1f0 0.000011 -0.000167 -0.000550 0.000548 -0.000496 0.000538 35O 1f+1 0.000054 -0.000079 -0.000344 0.000373 -0.000332 0.000427 35O 1f-1 0.000070 0.000041 -0.000131 -0.000001 -0.000007 0.000077 35O 1f+2 -0.000059 -0.000005 0.000363 -0.000294 0.000323 -0.000259 35O 1f-2 0.000039 0.000287 0.000700 -0.000768 0.000677 -0.000750 35O 1f+3 -0.000008 0.000081 0.000166 -0.000135 0.000058 -0.000173 35O 1f-3 0.000020 -0.000320 -0.000921 0.000997 -0.000962 0.000984 60 61 62 63 64 65 -0.46063 -0.45576 -0.45260 -0.45193 -0.44252 -0.44233 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000027 0.001901 0.000087 0.000030 -0.000058 -0.000038 0Cu 2s 0.000086 -0.005960 -0.000260 -0.000091 0.000165 0.000100 0Cu 3s -0.000202 0.014662 0.000702 0.000230 -0.000478 -0.000326 0Cu 4s -0.000204 0.014031 0.000604 0.000197 -0.000293 -0.000126 0Cu 5s 0.000147 -0.054235 -0.002615 -0.000318 0.001630 0.000377 0Cu 6s -0.000369 0.035597 -0.008362 -0.000124 0.005876 0.005251 0Cu 1pz -0.000018 -0.003298 0.000535 -0.002668 -0.001438 0.001667 0Cu 1px -0.000078 0.010125 -0.000993 -0.000864 -0.000557 0.000430 0Cu 1py -0.000102 0.002127 0.002506 0.000214 0.001860 0.001689 0Cu 2pz 0.000048 0.008999 -0.001433 0.007154 0.003939 -0.004506 0Cu 2px 0.000215 -0.027632 0.002715 0.002317 0.001500 -0.001170 0Cu 2py 0.000286 -0.005837 -0.006707 -0.000553 -0.005044 -0.004625 0Cu 3pz 0.000011 0.001246 -0.000503 0.002441 0.000504 -0.001141 0Cu 3px 0.000009 -0.003805 0.000421 0.000814 0.000420 -0.000241 0Cu 3py -0.000020 -0.000534 -0.002418 -0.000402 -0.001151 -0.000639 0Cu 1dz2 0.064792 0.010323 0.008129 -0.038418 0.003863 -0.007097 0Cu 1dxz 0.029876 0.012578 -0.013594 0.061992 -0.009329 0.009185 0Cu 1dyz -0.029274 0.002017 0.023004 0.016446 -0.005052 -0.000356 0Cu 1dx2y2 0.045904 -0.018353 0.023381 0.025093 -0.005759 0.001289 0Cu 1dxy 0.007859 -0.007405 -0.075330 -0.003788 0.009905 0.009171 0Cu 2dz2 0.036992 0.006119 0.004693 -0.022183 0.002264 -0.004145 0Cu 2dxz 0.017028 0.007492 -0.007829 0.035772 -0.005424 0.005320 0Cu 2dyz -0.016690 0.001200 0.013264 0.009550 -0.002939 -0.000236 0Cu 2dx2y2 0.026213 -0.010974 0.013526 0.014501 -0.003385 0.000701 0Cu 2dxy 0.004459 -0.004395 -0.043496 -0.002149 0.005762 0.005370 0Cu 3dz2 0.030488 0.002817 0.003811 -0.017776 0.001710 -0.003284 0Cu 3dxz 0.014253 0.003134 -0.006309 0.028794 -0.004342 0.004520 0Cu 3dyz -0.014189 0.000446 0.010671 0.007447 -0.002532 0.000081 0Cu 3dx2y2 0.021651 -0.004430 0.010759 0.011587 -0.002636 0.000835 0Cu 3dxy 0.003619 -0.001663 -0.035029 -0.001942 0.004723 0.004196 0Cu 4pz -0.000344 -0.014811 0.005209 -0.021571 -0.005947 0.012097 0Cu 4px -0.000043 0.045934 -0.006087 -0.007497 -0.003889 0.003249 0Cu 4py 0.000636 0.007910 0.020966 0.003837 0.013063 0.007774 0Cu 4dz2 -0.000380 0.000211 -0.000990 -0.006087 -0.001746 0.002966 0Cu 4dxz 0.000195 -0.001795 -0.002490 0.009892 -0.000612 -0.002914 0Cu 4dyz -0.002633 0.001199 0.002080 0.004291 -0.003309 0.006598 0Cu 4dx2y2 0.000769 0.002251 0.002805 0.004525 0.004826 0.002427 0Cu 4dxy 0.000588 -0.003588 -0.013003 -0.000000 -0.000549 0.001989 0Cu 1f0 0.000103 -0.000175 -0.000122 -0.000056 -0.000440 0.000146 0Cu 1f+1 -0.000101 0.000146 -0.000021 0.000165 -0.000214 0.000188 0Cu 1f-1 -0.000055 0.000028 -0.000218 0.000166 -0.000164 -0.000480 0Cu 1f+2 -0.000042 0.000229 0.000047 -0.000323 -0.000307 0.000114 0Cu 1f-2 0.000046 0.000100 -0.000185 -0.000097 -0.000170 -0.000209 0Cu 1f+3 0.000112 0.000258 0.000138 0.000178 0.000025 -0.000150 0Cu 1f-3 0.000042 0.000176 -0.000129 -0.000007 0.000155 0.000221 1Cu 1s -0.000026 0.002163 -0.000067 -0.000001 0.000043 0.000030 1Cu 2s 0.000083 -0.006887 0.000213 0.000002 -0.000125 -0.000082 1Cu 3s -0.000192 0.016471 -0.000518 -0.000009 0.000350 0.000257 1Cu 4s -0.000193 0.016375 -0.000536 0.000014 0.000212 0.000094 1Cu 5s 0.000081 -0.062473 0.002862 -0.000489 -0.001402 -0.000298 1Cu 6s -0.000364 0.033082 0.006443 0.000544 -0.005463 -0.004786 1Cu 1pz 0.000001 0.003286 0.000732 -0.004147 -0.001291 0.001356 1Cu 1px 0.000077 -0.009918 -0.001076 -0.001502 -0.000475 0.000307 1Cu 1py 0.000094 -0.002067 0.004019 0.000275 0.001566 0.001590 1Cu 2pz -0.000002 -0.008953 -0.001976 0.011212 0.003516 -0.003631 1Cu 2px -0.000211 0.027036 0.002942 0.004064 0.001266 -0.000827 1Cu 2py -0.000261 0.005665 -0.010860 -0.000720 -0.004210 -0.004333 1Cu 3pz -0.000002 -0.001309 -0.000515 0.002666 0.000562 -0.001156 1Cu 3px -0.000005 0.003880 0.000420 0.000940 0.000449 -0.000221 1Cu 3py 0.000016 0.000559 -0.002643 -0.000400 -0.001204 -0.000700 1Cu 1dz2 0.061388 0.007444 -0.006532 0.032168 -0.003263 0.005970 1Cu 1dxz 0.027783 0.010413 0.011825 -0.051931 0.007543 -0.007625 1Cu 1dyz -0.025801 0.001181 -0.018984 -0.013680 0.004239 0.000881 1Cu 1dx2y2 0.043169 -0.013890 -0.019812 -0.021418 0.004832 -0.000870 1Cu 1dxy 0.007780 -0.005289 0.062535 0.002955 -0.007681 -0.007189 1Cu 2dz2 0.035173 0.004557 -0.003802 0.018715 -0.001931 0.003511 1Cu 2dxz 0.015864 0.006383 0.006855 -0.030171 0.004426 -0.004440 1Cu 2dyz -0.014632 0.000741 -0.011023 -0.007998 0.002476 0.000533 1Cu 2dx2y2 0.024724 -0.008602 -0.011539 -0.012468 0.002861 -0.000473 1Cu 2dxy 0.004476 -0.003261 0.036353 0.001688 -0.004503 -0.004251 1Cu 3dz2 0.029885 0.001706 -0.003304 0.015985 -0.001532 0.003075 1Cu 3dxz 0.013572 0.002470 0.005874 -0.025991 0.003797 -0.004115 1Cu 3dyz -0.012311 0.000074 -0.009529 -0.006684 0.002395 0.000386 1Cu 3dx2y2 0.020994 -0.002840 -0.009771 -0.010594 0.002365 -0.000652 1Cu 3dxy 0.003921 -0.000887 0.031331 0.001677 -0.004007 -0.003506 1Cu 4pz 0.000174 0.015009 0.005758 -0.027057 -0.005289 0.010515 1Cu 4px 0.000008 -0.045375 -0.005977 -0.009955 -0.003588 0.002584 1Cu 4py -0.000636 -0.007801 0.026612 0.004073 0.011749 0.007256 1Cu 4dz2 -0.000168 -0.000258 0.000852 0.006386 0.001671 -0.002868 1Cu 4dxz 0.000025 -0.002064 0.002754 -0.009763 0.000508 0.002909 1Cu 4dyz -0.002106 0.001052 -0.002097 -0.002781 0.002855 -0.006025 1Cu 4dx2y2 0.000932 0.002861 -0.003416 -0.004273 -0.004679 -0.002359 1Cu 4dxy 0.000784 -0.002941 0.012115 0.000482 0.000559 -0.001781 1Cu 1f0 -0.000103 0.000168 -0.000059 -0.000014 -0.000438 0.000116 1Cu 1f+1 0.000099 -0.000143 -0.000011 0.000136 -0.000199 0.000218 1Cu 1f-1 0.000058 -0.000027 -0.000114 0.000077 -0.000171 -0.000513 1Cu 1f+2 0.000042 -0.000217 0.000061 -0.000205 -0.000308 0.000090 1Cu 1f-2 -0.000050 -0.000097 -0.000106 -0.000078 -0.000150 -0.000108 1Cu 1f+3 -0.000112 -0.000248 0.000103 0.000112 0.000027 -0.000158 1Cu 1f-3 -0.000040 -0.000169 -0.000108 -0.000004 0.000138 0.000162 2C 1s 0.000495 0.007166 0.006120 -0.006147 0.001073 -0.004170 2C 2s 0.001081 0.015432 0.013171 -0.013219 0.002333 -0.008952 2C 3s -0.002141 -0.025309 -0.021624 0.021598 -0.003978 0.016002 2C 4s -0.000422 -0.030389 -0.026557 0.026809 -0.004924 0.008667 2C 5s -0.005745 -0.016210 -0.013501 0.015475 -0.015541 0.040308 2C 1pz -0.033190 0.076368 0.055849 -0.087949 -0.054214 -0.054464 2C 1px -0.022072 0.015716 0.003731 -0.023064 -0.038719 -0.008221 2C 1py 0.061808 0.042530 0.060332 -0.012767 0.111560 -0.044120 2C 2pz -0.026631 0.062010 0.044466 -0.070343 -0.043072 -0.046421 2C 2px -0.017870 0.013161 0.003697 -0.018861 -0.030283 -0.007345 2C 2py 0.050863 0.033497 0.046747 -0.009222 0.087068 -0.036580 2C 3pz -0.010088 0.020116 0.015974 -0.026876 -0.022544 -0.012126 2C 3px -0.006257 0.003008 -0.001832 -0.005577 -0.014644 -0.001292 2C 3py 0.015659 0.015934 0.023642 -0.007897 0.035560 -0.010795 2C 1dz2 -0.000409 0.003054 0.002597 -0.002972 0.000134 -0.002416 2C 1dxz 0.001024 0.001145 0.001384 -0.000548 0.002251 -0.001199 2C 1dyz -0.000431 0.004452 0.003651 -0.004407 -0.001041 -0.003267 2C 1dx2y2 -0.002122 -0.001116 -0.001751 0.000223 -0.003372 0.001269 2C 1dxy -0.001507 0.000975 0.000323 -0.001603 -0.002642 -0.000459 2C 2dz2 -0.003091 0.003017 0.001473 -0.003867 -0.003235 -0.003046 2C 2dxz -0.000666 0.000847 0.000183 -0.000649 -0.000406 -0.001181 2C 2dyz 0.001757 0.005444 0.005119 -0.004727 0.001417 -0.005247 2C 2dx2y2 -0.003741 -0.000628 -0.001568 -0.000921 -0.004435 0.001519 2C 2dxy -0.001420 0.001645 0.000748 -0.002118 -0.002192 -0.000873 2C 1f0 -0.001070 0.000057 -0.000216 -0.000437 -0.001229 -0.000073 2C 1f+1 -0.000673 0.000366 0.000078 -0.000551 -0.000865 -0.000332 2C 1f-1 0.000077 0.000475 0.000443 -0.000457 0.000120 -0.000661 2C 1f+2 -0.000770 -0.000373 -0.000565 0.000147 -0.000829 0.000545 2C 1f-2 -0.000099 -0.000292 -0.000290 0.000258 -0.000126 0.000087 2C 1f+3 0.000156 0.000580 0.000488 -0.000434 0.000225 -0.000411 2C 1f-3 0.000251 -0.000312 -0.000154 0.000312 0.000188 0.000080 3C 1s -0.000633 0.006966 -0.006505 -0.005822 0.003889 0.001255 3C 2s -0.001367 0.015021 -0.014016 -0.012536 0.008360 0.002703 3C 3s 0.002040 -0.025392 0.023715 0.020924 -0.015328 -0.003798 3C 4s 0.004273 -0.025857 0.024298 0.023966 -0.006319 -0.010388 3C 5s 0.004537 -0.010085 0.013654 0.012102 -0.031824 -0.014914 3C 1pz -0.061594 0.035954 -0.014997 -0.057874 0.040243 0.112943 3C 1px -0.013278 0.024285 -0.019648 -0.025167 0.021570 0.024576 3C 1py -0.036344 -0.074732 0.090178 0.048963 -0.047805 0.060263 3C 2pz -0.049652 0.028795 -0.011519 -0.044677 0.033399 0.086610 3C 2px -0.010008 0.019891 -0.015883 -0.019638 0.018206 0.017507 3C 2py -0.030909 -0.062208 0.073632 0.039802 -0.041482 0.050116 3C 3pz -0.015046 0.015129 -0.009574 -0.023486 0.010603 0.035228 3C 3px -0.003583 0.009261 -0.009076 -0.010796 0.005171 0.007423 3C 3py -0.011126 -0.021847 0.028560 0.013354 -0.013096 0.024953 3C 1dz2 -0.001593 -0.001079 0.001606 0.000336 -0.000470 0.002119 3C 1dxz -0.001858 0.001216 -0.000620 -0.001797 0.001311 0.003119 3C 1dyz -0.000956 -0.003873 0.004317 0.002832 -0.002503 0.002009 3C 1dx2y2 0.000998 -0.002602 0.002236 0.002678 -0.002308 -0.002504 3C 1dxy -0.000193 -0.002427 0.002508 0.001934 -0.001778 0.000193 3C 2dz2 -0.004403 -0.001423 0.002756 -0.000379 -0.000555 0.005160 3C 2dxz -0.002696 0.001280 -0.000381 -0.001942 0.001840 0.003414 3C 2dyz 0.000824 -0.005747 0.005588 0.004994 -0.004743 -0.000300 3C 2dx2y2 -0.001756 -0.003009 0.003226 0.001626 -0.003120 0.001734 3C 2dxy -0.000521 -0.002736 0.002857 0.001975 -0.002489 0.000794 3C 1f0 -0.000024 -0.000444 0.000434 0.000355 -0.000423 -0.000026 3C 1f+1 -0.000354 -0.000470 0.000524 0.000246 -0.000195 0.000324 3C 1f-1 0.001175 -0.000304 -0.000008 0.000622 -0.000341 -0.001374 3C 1f+2 0.000061 -0.000045 0.000049 0.000100 -0.000253 -0.000102 3C 1f-2 0.000335 -0.000507 0.000431 0.000504 -0.000568 -0.000335 3C 1f+3 0.000314 0.000177 -0.000285 -0.000056 0.000317 -0.000383 3C 1f-3 -0.000711 -0.000535 0.000738 0.000218 -0.000395 0.000897 4C 1s 0.000099 -0.000065 0.000094 -0.000476 0.000613 0.003627 4C 2s 0.000203 -0.000181 0.000137 -0.000982 0.001327 0.008043 4C 3s 0.000401 0.000441 0.001196 0.000769 -0.001676 -0.015124 4C 4s -0.003638 -0.006563 -0.012959 0.013856 -0.005220 -0.007552 4C 5s 0.008967 -0.009669 0.005053 0.000126 0.014129 -0.037689 4C 1pz -0.055397 -0.100056 -0.105809 0.073371 -0.080043 0.073569 4C 1px -0.035134 -0.020769 -0.033639 0.009087 -0.049093 0.018110 4C 1py 0.095094 -0.071448 -0.031370 0.106013 0.121642 0.037435 4C 2pz -0.045751 -0.071109 -0.081285 0.050954 -0.066712 0.048449 4C 2px -0.028797 -0.014144 -0.024103 0.003604 -0.041691 0.009717 4C 2py 0.079332 -0.051124 -0.019084 0.082527 0.101868 0.021500 4C 3pz -0.014122 -0.017064 -0.014666 0.009453 -0.021823 0.013906 4C 3px -0.007496 -0.004863 -0.000533 -0.000398 -0.007852 -0.000303 4C 3py 0.022112 -0.014187 -0.002632 0.017220 0.015282 0.005943 4C 1dz2 -0.001413 -0.000984 -0.001196 0.000230 -0.001306 -0.000356 4C 1dxz -0.000538 -0.000739 -0.000673 0.000355 -0.000466 -0.000576 4C 1dyz 0.000772 -0.001556 -0.000996 0.001711 0.000526 0.000001 4C 1dx2y2 -0.001300 0.000826 0.000022 -0.001061 -0.001214 0.000988 4C 1dxy -0.000139 -0.000197 -0.000394 0.000235 -0.000247 0.000455 4C 2dz2 -0.004675 -0.003902 -0.004202 0.002257 0.000183 0.002132 4C 2dxz -0.001854 -0.001495 -0.000940 0.000833 0.000199 -0.000631 4C 2dyz 0.002055 -0.004242 -0.002797 0.004130 -0.000603 0.003784 4C 2dx2y2 -0.004005 0.002234 0.000388 -0.002341 -0.001188 0.000396 4C 2dxy -0.000873 -0.000343 -0.000483 0.000073 -0.000935 0.000964 4C 1f0 -0.000979 0.000549 0.000056 -0.001036 -0.001439 -0.000375 4C 1f+1 0.000577 0.001245 0.001366 -0.001218 0.000613 -0.001138 4C 1f-1 -0.000163 -0.000835 -0.000832 0.000740 -0.000217 0.000594 4C 1f+2 -0.001716 -0.000680 -0.001242 -0.000013 -0.002276 0.000855 4C 1f-2 -0.001871 -0.000370 -0.000928 -0.000327 -0.002346 0.000413 4C 1f+3 0.002017 -0.000441 0.000252 0.001091 0.002525 0.000155 4C 1f-3 -0.001386 0.001208 0.000818 -0.001773 -0.001547 -0.000902 5C 1s -0.000189 0.000002 0.000226 -0.000743 -0.003717 0.000303 5C 2s -0.000418 -0.000035 0.000562 -0.001570 -0.008238 0.000684 5C 3s 0.000836 0.000989 -0.003081 0.001143 0.016136 -0.001675 5C 4s -0.000212 -0.011408 0.017297 0.017447 0.004268 0.001360 5C 5s -0.009357 -0.013561 0.002942 -0.000271 0.031464 0.012016 5C 1pz -0.092831 -0.062253 0.092850 0.017388 -0.025499 0.120878 5C 1px -0.018580 -0.042578 0.050486 0.032267 -0.023727 0.021047 5C 1py -0.064401 0.095373 -0.075903 -0.107528 0.069672 0.093009 5C 2pz -0.077343 -0.044626 0.072370 0.008421 -0.013844 0.101032 5C 2px -0.014140 -0.030483 0.038326 0.023644 -0.016289 0.016840 5C 2py -0.053928 0.066728 -0.051846 -0.081954 0.045375 0.078985 5C 3pz -0.020891 -0.009462 0.012921 0.003010 -0.001092 0.012657 5C 3px -0.004623 -0.005639 0.007945 0.005145 -0.002694 0.001581 5C 3py -0.016091 0.011965 -0.005320 -0.014994 0.008349 0.026204 5C 1dz2 -0.001549 0.000086 0.000294 -0.000858 0.000645 0.001464 5C 1dxz -0.000873 -0.000732 0.000844 0.000214 0.000692 0.000873 5C 1dyz 0.000679 0.001214 -0.001397 -0.000744 0.000150 -0.000499 5C 1dx2y2 -0.000953 0.001059 -0.000399 -0.001062 -0.000911 0.000762 5C 1dxy -0.000157 0.001034 -0.000907 -0.000887 -0.000254 0.000184 5C 2dz2 -0.004962 0.000613 0.000099 -0.001758 0.001803 0.000878 5C 2dxz -0.002606 -0.002734 0.002500 0.001134 -0.000636 0.001419 5C 2dyz 0.002916 0.004208 -0.004464 -0.002787 0.003798 -0.000257 5C 2dx2y2 -0.002255 0.004114 -0.002594 -0.003264 0.000210 -0.002066 5C 2dxy -0.000602 0.003733 -0.003099 -0.002821 0.002082 -0.000440 5C 1f0 0.000782 0.001126 -0.001449 -0.000791 0.000771 -0.000852 5C 1f+1 0.001347 0.001084 -0.001580 -0.000636 0.000751 -0.001540 5C 1f-1 0.002460 0.000153 -0.001005 0.000889 -0.000284 -0.003310 5C 1f+2 -0.001878 0.000513 -0.000024 -0.001157 0.000544 0.002340 5C 1f-2 0.000755 -0.000410 0.000192 0.000707 -0.000533 -0.001059 5C 1f+3 0.000137 0.000768 -0.000938 -0.000692 0.000669 -0.000187 5C 1f-3 0.000869 -0.001092 0.001067 0.001258 -0.001026 -0.000999 6C 1s -0.000181 0.000005 -0.000214 0.000746 0.003731 -0.000247 6C 2s -0.000400 -0.000027 -0.000534 0.001576 0.008270 -0.000553 6C 3s 0.000812 0.000922 0.002879 -0.001252 -0.016225 0.000902 6C 4s -0.000286 -0.011128 -0.016309 -0.016828 -0.004456 0.000301 6C 5s -0.009362 -0.013684 -0.002597 0.001362 -0.031079 -0.008484 6C 1pz 0.093573 0.064193 0.095783 0.021140 -0.024774 0.131069 6C 1px 0.015025 0.037578 0.039140 0.023090 -0.019303 0.025812 6C 1py 0.063463 -0.095651 -0.076867 -0.111110 0.066493 0.076231 6C 2pz 0.077806 0.046044 0.074370 0.010906 -0.013578 0.107225 6C 2px 0.011799 0.026986 0.030349 0.017379 -0.013266 0.019679 6C 2py 0.053226 -0.066840 -0.052474 -0.084356 0.043427 0.068809 6C 3pz 0.021016 0.009831 0.012906 0.002396 0.000473 0.018434 6C 3px 0.004262 0.003932 0.007501 0.004522 -0.001543 0.005199 6C 3py 0.015869 -0.011903 -0.004822 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-0.016097 -0.056454 0.004924 33O 1px 0.030513 0.098615 -0.099380 0.088819 -0.047661 0.036759 33O 1py -0.083254 0.044692 -0.013049 0.072114 0.095644 0.006785 33O 2pz 0.042359 0.008817 -0.018025 -0.010326 -0.048006 0.006307 33O 2px 0.025212 0.078499 -0.078629 0.069572 -0.039242 0.028862 33O 2py -0.069347 0.037513 -0.010855 0.060304 0.079730 0.006218 33O 3pz 0.022500 0.003536 -0.008612 -0.004741 -0.025722 0.006765 33O 3px 0.013969 0.038989 -0.036118 0.032694 -0.022391 0.014989 33O 3py -0.037936 0.018893 -0.005877 0.029168 0.047954 0.005293 33O 1dz2 0.001005 0.001386 -0.001568 0.000898 -0.001724 0.000794 33O 1dxz -0.000621 0.000874 -0.000647 0.001226 0.000424 0.000349 33O 1dyz -0.001080 0.000600 -0.000120 0.000999 0.001513 0.000266 33O 1dx2y2 -0.000739 -0.001862 0.001967 -0.001604 0.000864 -0.000877 33O 1dxy 0.001684 -0.000980 0.000266 -0.001618 -0.002061 -0.000222 33O 2dz2 0.002663 0.005246 -0.005896 0.003841 -0.004527 0.002035 33O 2dxz -0.002335 -0.000004 0.000865 0.000947 0.002351 -0.000142 33O 2dyz -0.003000 0.002521 -0.001451 0.004305 0.003815 -0.000209 33O 2dx2y2 -0.002407 -0.005060 0.004935 -0.003999 0.003307 -0.002139 33O 2dxy 0.004975 -0.004434 0.001829 -0.006118 -0.006090 -0.001405 33O 1f0 0.000751 0.000690 -0.000821 0.000434 -0.001039 0.000375 33O 1f+1 -0.000831 -0.000507 0.000669 -0.000141 0.001134 -0.000347 33O 1f-1 -0.000199 0.000340 -0.000241 0.000381 0.000288 0.000225 33O 1f+2 0.000285 -0.000825 0.000650 -0.000953 -0.000220 -0.000347 33O 1f-2 0.001055 -0.000498 0.000092 -0.000873 -0.001354 -0.000075 33O 1f+3 -0.000114 -0.000745 0.000746 -0.000656 0.000206 -0.000316 33O 1f-3 0.000787 -0.000358 0.000038 -0.000636 -0.001029 -0.000103 34O 1s 0.000323 -0.008579 -0.007659 -0.007484 -0.000168 -0.000340 34O 2s 0.000759 -0.020581 -0.018372 -0.017945 -0.000443 -0.000837 34O 3s -0.000899 0.031162 0.027669 0.026973 0.001673 0.001572 34O 4s -0.003321 0.047181 0.042501 0.042011 -0.003609 0.000193 34O 5s 0.000886 0.053727 0.055197 0.051012 0.004974 0.000802 34O 1pz 0.081205 0.052659 0.076422 0.016049 -0.010480 0.100783 34O 1px 0.017655 -0.071383 -0.062582 -0.067816 0.030485 0.013253 34O 1py 0.053140 -0.051524 -0.035444 -0.066122 0.025763 0.059617 34O 2pz 0.067460 0.043610 0.063176 0.012779 -0.008946 0.083916 34O 2px 0.013900 -0.054895 -0.047384 -0.051896 0.022631 0.010298 34O 2py 0.044806 -0.043972 -0.030012 -0.056083 0.022533 0.050537 34O 3pz 0.037356 0.020888 0.029995 0.004957 -0.005530 0.050158 34O 3px 0.009237 -0.028192 -0.021793 -0.025689 0.011507 0.008652 34O 3py 0.023079 -0.020634 -0.015154 -0.024749 0.014641 0.026121 34O 1dz2 -0.000556 0.000620 0.000378 0.000759 -0.000281 -0.000235 34O 1dxz 0.001880 0.001469 0.002115 0.000529 -0.000512 0.002672 34O 1dyz -0.000272 0.000101 -0.000017 0.000198 0.000064 -0.000558 34O 1dx2y2 0.000511 -0.001640 -0.001426 -0.001625 0.000947 0.000690 34O 1dxy 0.001280 -0.001245 -0.000859 -0.001666 0.000882 0.001543 34O 2dz2 -0.001901 0.000501 -0.000252 0.000822 -0.000750 -0.001724 34O 2dxz 0.005388 0.005247 0.006941 0.002090 -0.001372 0.007631 34O 2dyz -0.000750 0.000684 -0.000007 0.000603 -0.001223 -0.001205 34O 2dx2y2 0.000991 -0.002771 -0.002002 -0.002933 0.001441 0.001272 34O 2dxy 0.003954 -0.005724 -0.004289 -0.006777 0.002706 0.004793 34O 1f0 -0.000859 -0.000655 -0.000916 -0.000259 0.000287 -0.001219 34O 1f+1 -0.000121 0.000366 0.000287 0.000410 -0.000172 -0.000103 34O 1f-1 -0.000362 0.000245 0.000122 0.000378 -0.000154 -0.000414 34O 1f+2 0.000972 0.000790 0.001095 0.000326 -0.000174 0.001352 34O 1f-2 -0.000593 -0.000242 -0.000431 -0.000007 0.000071 -0.000809 34O 1f+3 -0.000584 0.001020 0.000866 0.001109 -0.000626 -0.000689 34O 1f-3 -0.000695 0.000680 0.000475 0.000892 -0.000481 -0.000890 35O 1s -0.000109 -0.008468 0.007190 -0.008114 0.001059 0.000517 35O 2s -0.000249 -0.020341 0.017260 -0.019491 0.002530 0.001267 35O 3s 0.000157 0.031150 -0.026161 0.029756 -0.003622 -0.002656 35O 4s 0.001694 0.045368 -0.039621 0.043735 -0.006933 0.000580 35O 5s -0.001565 0.053650 -0.046934 0.056436 -0.007925 -0.010260 35O 1pz 0.045782 0.064758 -0.071476 0.045948 -0.060758 0.024699 35O 1px 0.030775 -0.079816 0.059963 -0.089278 -0.028917 -0.024261 35O 1py -0.082417 0.008984 0.017683 0.039297 0.096096 -0.005300 35O 2pz 0.038403 0.054570 -0.060012 0.038378 -0.051345 0.021326 35O 2px 0.026029 -0.062696 0.045923 -0.070186 -0.025378 -0.018448 35O 2py -0.068515 0.009264 0.013122 0.034656 0.079898 -0.003350 35O 3pz 0.019856 0.026809 -0.027174 0.018057 -0.024807 0.013368 35O 3px 0.012989 -0.030809 0.024476 -0.034185 -0.013460 -0.013479 35O 3py -0.038141 0.004326 0.008314 0.016384 0.047973 -0.002075 35O 1dz2 -0.000142 0.000821 -0.000664 0.000870 -0.000253 0.000439 35O 1dxz 0.001035 0.001587 -0.001790 0.001132 -0.001621 0.000836 35O 1dyz 0.000427 0.000607 -0.000713 0.000438 -0.000393 0.000452 35O 1dx2y2 0.001415 -0.001774 0.001076 -0.002330 -0.001855 -0.000602 35O 1dxy -0.001677 -0.000238 0.000778 0.000457 0.002063 -0.000207 35O 2dz2 -0.000676 0.001183 -0.001059 0.001377 0.000163 0.000377 35O 2dxz 0.002874 0.006549 -0.006755 0.004905 -0.004617 0.002757 35O 2dyz 0.001707 0.001974 -0.002610 0.001693 -0.002173 0.000107 35O 2dx2y2 0.003822 -0.004614 0.002324 -0.006083 -0.004859 -0.001589 35O 2dxy -0.004838 0.001137 0.000594 0.003239 0.005951 -0.000636 35O 1f0 -0.000342 -0.000679 0.000700 -0.000545 0.000570 -0.000344 35O 1f+1 0.000128 0.000778 -0.000711 0.000756 -0.000256 0.000333 35O 1f-1 0.000469 0.000154 -0.000269 -0.000024 -0.000622 0.000221 35O 1f+2 0.000677 0.000530 -0.000682 0.000261 -0.000940 0.000274 35O 1f-2 0.000318 0.000722 -0.000776 0.000568 -0.000471 0.000384 35O 1f+3 -0.001327 0.000890 -0.000375 0.001388 0.001670 0.000271 35O 1f-3 0.000393 0.000451 -0.000558 0.000281 -0.000558 0.000213 66 67 68 69 70 71 -0.44217 -0.43330 -0.41518 -0.41223 -0.38931 -0.38867 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000001 0.000335 0.004439 -0.000962 0.000003 0.001530 0Cu 2s -0.000009 -0.001003 -0.013391 0.002973 -0.000009 -0.004800 0Cu 3s -0.000000 0.002665 0.035285 -0.007558 0.000026 0.011766 0Cu 4s 0.000069 0.001950 0.030229 -0.007896 0.000060 0.010827 0Cu 5s -0.000762 -0.006047 -0.112883 0.038630 -0.000837 -0.044867 0Cu 6s 0.000598 0.000812 -0.049751 0.048572 0.001198 -0.024419 0Cu 1pz -0.000171 0.000079 0.002759 -0.002586 -0.000260 0.000216 0Cu 1px 0.000082 -0.000190 -0.008324 0.007837 -0.000161 -0.000656 0Cu 1py -0.000100 -0.000006 -0.001129 0.002378 0.000174 -0.000392 0Cu 2pz 0.000486 -0.000218 -0.007590 0.007156 0.000729 -0.000584 0Cu 2px -0.000220 0.000532 0.022917 -0.021703 0.000449 0.001774 0Cu 2py 0.000279 0.000022 0.003171 -0.006618 -0.000487 0.001093 0Cu 3pz -0.000094 -0.000001 -0.000839 0.000317 -0.000049 -0.000214 0Cu 3px -0.000076 -0.000027 0.002346 -0.000807 -0.000012 0.000643 0Cu 3py -0.000006 -0.000046 -0.000140 -0.000055 0.000013 -0.000011 0Cu 1dz2 0.000562 0.000000 0.056738 -0.025894 -0.052054 -0.017911 0Cu 1dxz -0.002294 -0.000440 0.076232 -0.037343 0.013206 -0.023535 0Cu 1dyz 0.002017 -0.000128 0.023046 -0.008905 -0.167213 -0.007263 0Cu 1dx2y2 -0.000934 0.001263 -0.107783 0.055059 -0.016022 0.035533 0Cu 1dxy -0.000540 0.000297 -0.070705 0.027202 -0.062796 0.015723 0Cu 2dz2 0.000310 -0.000017 0.032673 -0.014649 -0.028814 -0.010156 0Cu 2dxz -0.001332 -0.000288 0.043898 -0.021085 0.007379 -0.013378 0Cu 2dyz 0.001033 -0.000082 0.013327 -0.005113 -0.093333 -0.004105 0Cu 2dx2y2 -0.000578 0.000782 -0.062090 0.031022 -0.008857 0.020192 0Cu 2dxy -0.000330 0.000199 -0.040883 0.015469 -0.035024 0.008943 0Cu 3dz2 0.000667 0.000087 0.022934 -0.012036 -0.017732 -0.008169 0Cu 3dxz -0.001105 -0.000014 0.030334 -0.017301 0.004756 -0.010745 0Cu 3dyz 0.002039 -0.000043 0.009406 -0.003860 -0.057727 -0.003092 0Cu 3dx2y2 -0.000165 0.000278 -0.042396 0.025543 -0.005412 0.016136 0Cu 3dxy 0.000089 -0.000002 -0.027980 0.012391 -0.021577 0.006949 0Cu 4pz 0.000082 -0.000131 0.014090 -0.009277 -0.000383 0.001954 0Cu 4px 0.000816 -0.000349 -0.041110 0.026733 -0.000279 -0.005549 0Cu 4py -0.000166 0.000352 -0.003744 0.007411 0.000548 -0.000304 0Cu 4dz2 -0.000721 0.000492 -0.004371 0.004227 -0.001278 -0.001064 0Cu 4dxz -0.000383 0.000335 0.009458 -0.004417 0.000625 -0.002899 0Cu 4dyz 0.000584 0.000949 -0.007911 0.005290 -0.005942 0.000441 0Cu 4dx2y2 -0.000457 -0.000357 -0.024339 0.014047 -0.000640 0.005849 0Cu 4dxy -0.000493 0.000480 0.000465 -0.000303 -0.002121 0.004413 0Cu 1f0 0.000207 -0.000003 -0.000197 0.000180 0.000049 0.000087 0Cu 1f+1 -0.000294 -0.000003 0.000228 -0.000154 -0.000062 -0.000094 0Cu 1f-1 0.000363 0.000007 0.000170 -0.000054 0.000058 -0.000044 0Cu 1f+2 0.000218 -0.000006 0.000333 -0.000218 0.000062 -0.000135 0Cu 1f-2 -0.000627 0.000001 0.000337 -0.000172 -0.000120 -0.000101 0Cu 1f+3 0.000060 0.000001 0.000257 -0.000219 0.000005 -0.000126 0Cu 1f-3 0.000368 0.000003 0.000480 -0.000299 0.000080 -0.000148 1Cu 1s -0.000003 0.000349 0.003314 0.003064 0.000044 -0.001437 1Cu 2s 0.000004 -0.001059 -0.010149 -0.009546 -0.000135 0.004512 1Cu 3s -0.000035 0.002755 0.026012 0.023777 0.000348 -0.011049 1Cu 4s 0.000041 0.002128 0.022053 0.022219 0.000288 -0.010570 1Cu 5s -0.000677 -0.006656 -0.073540 -0.084167 -0.000753 0.044128 1Cu 6s 0.001538 0.000779 -0.018523 -0.067364 -0.001209 0.024027 1Cu 1pz -0.000010 -0.000080 -0.001022 -0.003717 0.000045 0.000173 1Cu 1px -0.000093 0.000212 0.002969 0.011200 0.000005 -0.000781 1Cu 1py -0.000177 0.000022 -0.000209 0.002744 -0.000041 0.000283 1Cu 2pz 0.000002 0.000223 0.002782 0.010246 -0.000119 -0.000462 1Cu 2px 0.000249 -0.000591 -0.008085 -0.030893 -0.000013 0.002119 1Cu 2py 0.000477 -0.000066 0.000557 -0.007627 0.000115 -0.000780 1Cu 3pz 0.000228 0.000002 0.000610 0.000801 -0.000050 -0.000231 1Cu 3px 0.000086 0.000022 -0.001744 -0.002178 -0.000010 0.000671 1Cu 3py 0.000137 0.000037 0.000127 -0.000115 -0.000006 -0.000052 1Cu 1dz2 0.001739 -0.000130 0.030063 0.040003 0.005300 0.012179 1Cu 1dxz -0.001247 -0.000463 0.039532 0.056050 -0.001224 0.016483 1Cu 1dyz 0.007746 -0.000043 0.013276 0.016933 0.013409 0.005858 1Cu 1dx2y2 -0.000334 0.001099 -0.054485 -0.079649 0.001500 -0.022917 1Cu 1dxy 0.003500 0.000228 -0.040427 -0.049204 0.006549 -0.017140 1Cu 2dz2 0.001017 -0.000084 0.017751 0.023172 0.003032 0.006926 1Cu 2dxz -0.000736 -0.000293 0.023385 0.032426 -0.000719 0.009408 1Cu 2dyz 0.004438 -0.000027 0.007813 0.009877 0.007842 0.003354 1Cu 2dx2y2 -0.000229 0.000679 -0.032327 -0.046027 0.000849 -0.013051 1Cu 2dxy 0.002053 0.000153 -0.023851 -0.028637 0.003810 -0.009853 1Cu 3dz2 0.001497 0.000038 0.012359 0.019009 0.003389 0.006400 1Cu 3dxz -0.000626 -0.000034 0.015794 0.026335 -0.000597 0.008504 1Cu 3dyz 0.005434 0.000026 0.005683 0.007644 0.007945 0.002845 1Cu 3dx2y2 0.000215 0.000226 -0.021223 -0.037293 0.001074 -0.011901 1Cu 3dxy 0.002277 -0.000016 -0.016469 -0.022480 0.003729 -0.007928 1Cu 4pz -0.001533 0.000150 -0.007428 -0.015713 0.000676 0.001838 1Cu 4px -0.001024 0.000374 0.021554 0.045359 0.000207 -0.005688 1Cu 4py -0.001239 -0.000254 -0.000129 0.009297 -0.000175 0.002377 1Cu 4dz2 0.000030 0.000577 -0.001941 -0.006207 0.003349 0.000694 1Cu 4dxz -0.000810 0.000513 0.006045 0.009158 -0.000562 0.003037 1Cu 4dyz 0.002386 0.000967 -0.004963 -0.009843 0.009471 -0.000471 1Cu 4dx2y2 0.000106 -0.000645 -0.014349 -0.025703 0.001460 -0.006050 1Cu 4dxy 0.000146 0.000413 -0.000543 -0.001137 0.004359 -0.006274 1Cu 1f0 -0.000202 0.000002 0.000068 0.000264 0.000058 0.000111 1Cu 1f+1 0.000254 0.000004 -0.000108 -0.000248 -0.000082 -0.000101 1Cu 1f-1 -0.000266 -0.000008 -0.000119 -0.000129 0.000100 -0.000026 1Cu 1f+2 -0.000208 0.000004 -0.000167 -0.000367 0.000064 -0.000139 1Cu 1f-2 0.000616 -0.000003 -0.000202 -0.000327 -0.000201 -0.000090 1Cu 1f+3 -0.000034 -0.000002 -0.000095 -0.000323 0.000017 -0.000150 1Cu 1f-3 -0.000377 -0.000002 -0.000253 -0.000512 0.000118 -0.000152 2C 1s -0.005715 -0.000927 -0.000147 0.000129 0.000270 0.000145 2C 2s -0.012249 -0.002010 -0.000298 0.000268 0.000610 0.000317 2C 3s 0.020406 0.003421 0.000261 -0.000533 -0.000994 -0.000702 2C 4s 0.022356 0.004234 0.001657 0.000510 -0.002500 -0.000676 2C 5s 0.087297 0.016074 0.010024 0.020380 -0.003695 -0.000107 2C 1pz -0.078367 0.044755 -0.014632 -0.006389 0.034168 0.045758 2C 1px -0.014886 0.033937 0.006196 0.028171 -0.138176 -0.138710 2C 1py -0.047562 -0.099053 -0.000803 0.003221 -0.039858 -0.028218 2C 2pz -0.063801 0.035716 -0.011306 -0.002509 0.025967 0.035930 2C 2px -0.012801 0.026354 0.005307 0.021169 -0.107554 -0.107557 2C 2py -0.036830 -0.076750 -0.000335 0.003458 -0.031876 -0.022072 2C 3pz -0.006193 0.020824 0.001041 0.002293 0.010775 0.015068 2C 3px 0.000748 0.013000 0.000137 0.012173 -0.048861 -0.049812 2C 3py -0.009327 -0.032178 0.004439 0.006459 -0.012054 -0.009003 2C 1dz2 -0.003108 -0.000561 -0.000464 -0.000099 -0.000912 -0.000342 2C 1dxz -0.001255 -0.002210 -0.000088 -0.000115 0.001025 0.001502 2C 1dyz -0.004462 0.001027 -0.000490 0.000545 -0.002819 -0.002275 2C 1dx2y2 0.001288 0.002834 0.000291 0.000640 -0.002703 -0.003055 2C 1dxy -0.000901 0.002318 -0.000507 -0.000836 0.005975 0.006103 2C 2dz2 -0.003324 0.002310 -0.000272 0.000688 -0.001941 -0.001274 2C 2dxz -0.000684 0.000091 -0.000363 0.000069 0.001714 0.002407 2C 2dyz -0.006666 -0.000915 0.000216 0.000756 -0.001522 -0.000956 2C 2dx2y2 0.000799 0.003338 0.000290 -0.000054 -0.001143 -0.001582 2C 2dxy -0.001884 0.001765 -0.000460 0.000127 0.004390 0.004552 2C 1f0 -0.000106 0.000870 -0.000051 -0.000018 -0.000645 -0.000614 2C 1f+1 -0.000445 0.000635 -0.000065 0.000134 0.000396 0.000511 2C 1f-1 -0.000753 -0.000123 -0.000102 -0.000024 0.000075 0.000197 2C 1f+2 0.000586 0.000602 -0.000018 0.000004 0.000326 0.000263 2C 1f-2 0.000200 0.000081 0.000093 0.000129 0.000162 0.000192 2C 1f+3 -0.000565 -0.000180 -0.000038 0.000092 -0.000278 -0.000213 2C 1f-3 0.000199 -0.000117 0.000075 -0.000011 -0.000115 -0.000134 3C 1s 0.005940 -0.000925 0.000035 -0.000290 -0.000073 -0.000099 3C 2s 0.012750 -0.001983 0.000069 -0.000607 -0.000193 -0.000194 3C 3s -0.022038 0.002683 -0.000482 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0.011662 0.001028 5C 4s 0.010727 -0.001511 0.007093 0.006728 0.012647 0.001625 5C 5s 0.021447 -0.009094 0.007349 0.006276 0.004839 -0.003343 5C 1pz -0.074234 -0.089432 0.002564 0.005021 0.003067 -0.010164 5C 1px -0.048413 -0.015407 -0.009347 0.009583 -0.030050 0.036031 5C 1py 0.103411 -0.068157 0.002507 -0.012495 0.002156 0.004504 5C 2pz -0.046737 -0.075571 0.006236 0.005581 -0.001688 -0.004208 5C 2px -0.029886 -0.012302 0.000251 -0.004024 -0.011546 0.017883 5C 2py 0.060374 -0.059530 -0.004057 -0.009824 0.004386 0.001159 5C 3pz -0.041851 -0.007460 0.003901 -0.001458 0.004606 -0.001177 5C 3px -0.026970 0.000288 0.002491 -0.013770 -0.009133 0.015905 5C 3py 0.063405 -0.017730 -0.010815 0.001811 -0.005543 -0.002783 5C 1dz2 0.000186 -0.000579 -0.000456 0.000327 0.002274 -0.002381 5C 1dxz -0.000245 -0.000506 -0.000016 -0.000477 -0.002238 0.003210 5C 1dyz 0.000687 0.000124 0.000734 -0.000419 -0.003072 0.002953 5C 1dx2y2 0.000214 0.000030 0.001413 -0.000280 -0.004972 0.004106 5C 1dxy 0.000443 0.000020 -0.000555 0.000909 0.004434 -0.005996 5C 2dz2 0.000917 0.000254 -0.004229 0.001543 0.004088 -0.004041 5C 2dxz -0.001685 -0.000980 -0.001225 -0.002312 -0.003452 0.004763 5C 2dyz 0.004141 -0.000701 0.001697 -0.002568 -0.003737 0.003891 5C 2dx2y2 0.002964 0.003286 0.007816 -0.004082 -0.007821 0.005808 5C 2dxy 0.003038 0.000812 0.000023 0.002709 0.004698 -0.007480 5C 1f0 0.001289 0.000571 -0.000297 -0.000150 -0.000510 0.000700 5C 1f+1 0.001254 0.001005 -0.000288 0.000051 0.000380 -0.000390 5C 1f-1 0.000306 0.002601 0.000066 -0.000055 0.000709 -0.000631 5C 1f+2 0.000464 -0.001663 0.000185 -0.000071 0.001541 -0.001481 5C 1f-2 -0.000420 0.000843 0.000176 0.000334 -0.000600 0.000463 5C 1f+3 0.000814 0.000159 -0.000224 -0.000049 0.001445 -0.001345 5C 1f-3 -0.001161 0.000617 0.000534 0.000055 0.001523 -0.001307 6C 1s 0.000377 0.000339 0.002541 0.002851 -0.002905 0.000628 6C 2s 0.000872 0.000736 0.005633 0.006255 -0.006410 0.001376 6C 3s -0.005188 -0.001313 -0.013053 -0.012697 0.011373 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7C 4s -0.014994 0.000867 0.009955 0.003741 -0.009604 0.004572 7C 5s -0.029307 -0.018677 0.019188 0.010732 -0.003412 -0.001912 7C 1pz -0.116076 -0.060175 0.004230 -0.009892 -0.015516 -0.013503 7C 1px -0.017615 -0.037558 -0.005254 0.004624 0.023277 0.033962 7C 1py -0.077495 0.087906 -0.002403 -0.007209 -0.001186 0.005714 7C 2pz -0.071337 -0.050846 -0.005608 -0.002407 -0.008705 -0.007442 7C 2px -0.008802 -0.031800 -0.000965 -0.008443 0.007160 0.015731 7C 2py -0.047259 0.075213 -0.005016 -0.008146 -0.003299 0.002172 7C 3pz -0.067818 -0.014738 -0.022880 0.010083 -0.000038 -0.009635 7C 3px -0.010957 -0.006088 -0.002665 -0.016526 0.009578 0.011182 7C 3py -0.046790 0.008214 -0.014328 -0.003251 0.003462 -0.001810 7C 1dz2 0.000468 0.000279 -0.000126 -0.000508 0.001963 0.003605 7C 1dxz -0.000062 -0.000086 -0.001224 0.000829 -0.006046 -0.006352 7C 1dyz 0.000754 -0.000199 -0.000504 -0.000227 -0.000619 0.000088 7C 1dx2y2 -0.000058 0.000644 0.000705 0.000296 0.000874 -0.000011 7C 1dxy 0.000135 0.000268 -0.000585 0.000718 -0.003945 -0.004861 7C 2dz2 0.003128 -0.001677 -0.000675 -0.002806 0.001675 0.004298 7C 2dxz 0.000639 -0.001564 -0.006772 0.005116 -0.008209 -0.008037 7C 2dyz 0.003942 0.000800 -0.000696 0.000939 -0.000076 0.000940 7C 2dx2y2 -0.000860 0.000331 0.004457 -0.000283 0.002931 0.001267 7C 2dxy 0.000679 0.000865 0.000509 0.003386 -0.005387 -0.006763 7C 1f0 0.000588 -0.001228 0.000086 0.000157 0.001204 0.001177 7C 1f+1 0.001465 0.000352 0.000587 -0.000024 -0.001061 -0.000944 7C 1f-1 -0.000984 -0.000171 -0.000016 0.000078 0.000360 0.000371 7C 1f+2 -0.000825 -0.001769 -0.000303 0.000115 -0.000826 -0.000868 7C 1f-2 -0.000344 -0.001716 0.000134 -0.000153 -0.001497 -0.001395 7C 1f+3 -0.000484 0.001810 -0.000125 0.000057 -0.001304 -0.001303 7C 1f-3 0.001262 -0.000995 0.000411 0.000329 -0.000144 -0.000328 8C 1s 0.006194 -0.000932 -0.000189 0.000231 -0.000303 0.000178 8C 2s 0.013295 -0.001999 -0.000404 0.000479 -0.000667 0.000377 8C 3s -0.022852 0.002714 0.000509 -0.001305 0.000612 -0.000405 8C 4s -0.020805 0.008414 0.001769 0.002352 0.004344 -0.002170 8C 5s -0.088547 0.009295 0.003882 0.016362 0.009163 -0.006491 8C 1pz -0.052445 0.099799 0.000434 -0.013413 -0.053888 0.040461 8C 1px -0.033203 0.020897 0.018525 0.028319 0.131509 -0.130677 8C 1py 0.079071 0.052922 -0.007379 0.006692 0.036225 -0.024690 8C 2pz -0.041000 0.076215 0.000424 -0.012115 -0.043890 0.032472 8C 2px -0.026520 0.014949 0.014530 0.019686 0.101967 -0.101612 8C 2py 0.065914 0.043706 -0.004755 0.008068 0.029383 -0.019206 8C 3pz -0.012639 0.032196 -0.004363 -0.008390 -0.017966 0.014620 8C 3px -0.006435 0.006661 0.000965 0.007347 0.047324 -0.047422 8C 3py 0.006986 0.022133 -0.001505 0.006438 0.015367 -0.011173 8C 1dz2 -0.000905 -0.001654 -0.000256 -0.000762 -0.004267 0.003972 8C 1dxz 0.001694 -0.002567 0.000226 0.000996 0.005330 -0.004795 8C 1dyz -0.004042 -0.002042 0.000488 -0.000082 0.000241 -0.000647 8C 1dx2y2 -0.003187 0.002521 0.000597 0.000265 0.002225 -0.002823 8C 1dxy -0.002821 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-0.000274 0.000156 0.000050 0.000066 29O 1f+3 -0.000020 0.000011 0.000904 -0.000562 -0.000008 -0.000154 29O 1f-3 -0.000049 0.000031 0.001952 -0.001141 -0.000018 -0.000177 30O 1s -0.007314 -0.000010 -0.001612 0.000186 0.001025 0.000582 30O 2s -0.017565 -0.000036 -0.003918 0.000416 0.002422 0.001503 30O 3s 0.026809 0.000306 0.006931 0.000009 -0.003332 -0.003633 30O 4s 0.039140 -0.001308 0.005469 -0.002691 -0.005268 -0.000616 30O 5s 0.053390 -0.001852 0.000448 -0.019187 -0.009572 0.000412 30O 1pz 0.003662 -0.067239 -0.003391 0.000816 -0.015383 0.021618 30O 1px -0.102956 -0.009596 -0.018890 0.017369 0.042371 -0.041894 30O 1py 0.009054 -0.042358 0.012163 -0.005431 0.013396 -0.022752 30O 2pz 0.001380 -0.055902 -0.002394 0.000842 -0.012952 0.018136 30O 2px -0.083030 -0.008349 -0.016243 0.012681 0.035114 -0.034145 30O 2py 0.009467 -0.036330 0.010185 -0.004284 0.010856 -0.018310 30O 3pz 0.003317 -0.031733 0.004634 0.005905 -0.003603 0.001613 30O 3px -0.044219 -0.006099 -0.015408 -0.001240 0.020879 -0.018559 30O 3py 0.000400 -0.019110 -0.002259 -0.011144 0.001341 -0.001501 30O 1dz2 0.001089 0.001594 0.000126 -0.000122 -0.000222 0.000268 30O 1dxz 0.001080 -0.001172 0.000112 -0.000122 -0.000657 0.000764 30O 1dyz -0.000371 -0.000376 -0.000113 0.000075 -0.000218 0.000255 30O 1dx2y2 -0.002134 0.000509 -0.000342 0.000351 0.000399 -0.000449 30O 1dxy -0.000894 -0.001071 0.000010 0.000033 0.000765 -0.000902 30O 2dz2 0.003383 0.004221 0.000432 -0.000105 -0.000455 0.000297 30O 2dxz 0.002455 -0.003738 0.000436 0.000013 -0.001855 0.001679 30O 2dyz -0.001939 -0.000809 0.000284 0.000883 0.000222 -0.000329 30O 2dx2y2 -0.007537 0.001396 -0.001058 0.000899 0.001739 -0.001528 30O 2dxy -0.000992 -0.003283 0.000095 -0.000470 0.001610 -0.001739 30O 1f0 -0.000450 -0.000194 -0.000036 -0.000029 0.000133 -0.000123 30O 1f+1 0.000450 0.001031 0.000038 -0.000046 0.000012 -0.000045 30O 1f-1 0.000376 0.000946 -0.000006 -0.000074 -0.000040 0.000022 30O 1f+2 0.001093 -0.000409 0.000128 -0.000204 -0.000248 0.000175 30O 1f-2 0.000244 -0.000179 0.000024 -0.000025 -0.000351 0.000376 30O 1f+3 0.000727 -0.000603 0.000132 -0.000065 0.000071 -0.000151 30O 1f-3 0.001132 0.000247 0.000085 -0.000158 -0.000361 0.000351 31O 1s -0.008004 -0.000051 -0.000959 -0.001231 0.003266 -0.000963 31O 2s -0.019207 -0.000135 -0.002361 -0.002951 0.007951 -0.002403 31O 3s 0.029151 0.000443 0.004815 0.004415 -0.013368 0.004814 31O 4s 0.043378 -0.001067 0.000907 0.006392 -0.015915 0.003036 31O 5s 0.056155 -0.001669 -0.009235 0.017716 -0.016373 0.002761 31O 1pz -0.021438 0.068796 0.003855 0.002897 -0.015137 0.017678 31O 1px 0.108555 0.009925 0.005560 0.027440 0.018353 -0.031719 31O 1py -0.015345 0.043772 -0.008984 -0.012664 0.028556 -0.020591 31O 2pz -0.016018 0.057233 0.002724 0.002274 -0.012585 0.014935 31O 2px 0.087461 0.008615 0.006081 0.021541 0.015494 -0.026007 31O 2py -0.014989 0.037546 -0.007598 -0.010307 0.023163 -0.016689 31O 3pz -0.011127 0.032370 -0.007129 0.003109 -0.002074 0.000193 31O 3px 0.046581 0.006255 0.013052 0.007927 0.010602 -0.014045 31O 3py -0.004388 0.019688 0.007874 -0.009396 0.006682 -0.000751 31O 1dz2 0.000843 0.001561 0.000033 0.000186 0.000104 -0.000216 31O 1dxz 0.001439 -0.001214 -0.000002 0.000170 0.000472 -0.000609 31O 1dyz -0.000286 -0.000350 -0.000083 -0.000121 -0.000077 -0.000176 31O 1dx2y2 -0.002348 0.000486 -0.000098 -0.000505 -0.000373 0.000371 31O 1dxy -0.000787 -0.001100 0.000063 -0.000013 -0.000767 0.000740 31O 2dz2 0.002728 0.004220 0.000294 0.000309 0.000057 -0.000255 31O 2dxz 0.003518 -0.003849 0.000377 0.000244 0.001597 -0.001359 31O 2dyz -0.001891 -0.000805 0.000528 -0.000591 -0.001161 0.000271 31O 2dx2y2 -0.008150 0.001380 -0.000513 -0.001339 -0.001789 0.001237 31O 2dxy -0.000500 -0.003366 -0.000183 0.000448 -0.002120 0.001445 31O 1f0 0.000400 0.000195 0.000043 -0.000029 0.000287 -0.000098 31O 1f+1 -0.000261 -0.000994 -0.000018 -0.000059 -0.000003 -0.000023 31O 1f-1 -0.000126 -0.001030 0.000048 -0.000061 0.000013 0.000008 31O 1f+2 -0.001140 0.000425 0.000013 -0.000268 0.000116 0.000098 31O 1f-2 -0.000393 0.000148 0.000018 -0.000069 -0.000092 0.000299 31O 1f+3 -0.000768 0.000578 -0.000094 -0.000097 -0.000065 -0.000127 31O 1f-3 -0.001044 -0.000219 0.000034 -0.000189 -0.000160 0.000235 32O 1s -0.000161 0.000264 0.013257 0.023957 -0.000055 0.004350 32O 2s -0.000389 0.000628 0.031841 0.057569 -0.000133 0.010504 32O 3s 0.000619 -0.000883 -0.049046 -0.088956 0.000202 -0.016833 32O 4s 0.000756 -0.001749 -0.074186 -0.133058 0.000362 -0.022096 32O 5s 0.001397 -0.000457 -0.058257 -0.109684 -0.000072 -0.028306 32O 1pz 0.005008 0.001826 0.055925 0.099103 -0.002311 0.007647 32O 1px 0.002897 -0.004465 -0.145161 -0.256755 -0.000691 -0.019599 32O 1py -0.001386 0.002340 0.111612 0.203012 -0.000797 0.040809 32O 2pz 0.004023 0.001535 0.047319 0.083655 -0.001711 0.006136 32O 2px 0.002395 -0.003915 -0.123650 -0.218335 -0.000536 -0.016011 32O 2py -0.001154 0.001898 0.091463 0.166749 -0.000640 0.033245 32O 3pz 0.004443 0.000887 0.025877 0.045879 -0.001602 0.003798 32O 3px 0.001677 -0.001992 -0.067393 -0.119744 -0.000432 -0.010780 32O 3py -0.000583 0.001441 0.063142 0.113006 -0.000535 0.022246 32O 1dz2 0.000042 0.000006 0.000066 0.000104 -0.000014 -0.000041 32O 1dxz -0.000071 0.000002 0.000176 0.000311 0.000033 0.000060 32O 1dyz 0.000072 0.000027 0.000835 0.001501 -0.000015 0.000169 32O 1dx2y2 -0.000016 -0.000002 -0.000300 -0.000572 0.000022 -0.000198 32O 1dxy 0.000050 -0.000063 -0.002277 -0.004084 -0.000001 -0.000468 32O 2dz2 0.000102 -0.000003 -0.001307 -0.002662 0.000038 -0.000841 32O 2dxz -0.000240 0.000013 -0.000227 -0.000719 0.000045 -0.000045 32O 2dyz -0.000017 0.000084 0.003207 0.005670 0.000098 0.000555 32O 2dx2y2 -0.000157 -0.000041 -0.002365 -0.003921 0.000076 -0.001307 32O 2dxy 0.000011 -0.000264 -0.008403 -0.014886 0.000063 -0.001480 32O 1f0 0.000049 0.000029 0.000782 0.001386 -0.000021 0.000052 32O 1f+1 0.000043 -0.000017 -0.000452 -0.000799 -0.000014 -0.000008 32O 1f-1 0.000040 0.000024 0.000869 0.001541 -0.000019 0.000211 32O 1f+2 0.000002 -0.000018 -0.000516 -0.000944 -0.000001 -0.000070 32O 1f-2 -0.000078 0.000004 0.000150 0.000264 0.000023 0.000087 32O 1f+3 0.000025 -0.000011 -0.000500 -0.000956 -0.000002 -0.000192 32O 1f-3 0.000054 -0.000034 -0.001112 -0.001994 -0.000014 -0.000195 33O 1s 0.007892 -0.000037 -0.004083 0.001510 -0.003171 -0.000154 33O 2s 0.018932 -0.000121 -0.009913 0.003670 -0.007740 -0.000470 33O 3s -0.028555 0.000650 0.017102 -0.006406 0.013404 0.002050 33O 4s -0.043742 -0.001898 0.015788 -0.005691 0.013819 -0.001807 33O 5s -0.056739 0.001565 0.003355 0.007596 0.012768 -0.008518 33O 1pz 0.001454 -0.038134 -0.007134 0.009792 0.034003 0.031628 33O 1px -0.104414 -0.028692 0.008436 -0.002180 -0.022902 -0.046570 33O 1py -0.040534 0.066276 -0.003153 0.003266 0.004588 -0.001776 33O 2pz -0.001702 -0.032702 -0.006907 0.008777 0.026770 0.024853 33O 2px -0.083446 -0.023662 0.008533 -0.003120 -0.018491 -0.037539 33O 2py -0.034011 0.055347 -0.001529 0.001913 0.003519 -0.001312 33O 3pz 0.003005 -0.016212 -0.013347 0.010216 0.008807 0.006000 33O 3px -0.044705 -0.013424 0.017914 -0.008152 -0.009332 -0.017706 33O 3py -0.016128 0.032262 -0.009046 0.006311 -0.002494 -0.005298 33O 1dz2 -0.001421 -0.001280 -0.000023 0.000016 -0.000177 -0.000143 33O 1dxz -0.001200 0.000327 0.000351 -0.000238 -0.000834 -0.001138 33O 1dyz -0.000714 0.001104 -0.000112 -0.000048 -0.000397 -0.000182 33O 1dx2y2 0.002041 0.000517 -0.000148 0.000147 0.000511 0.000837 33O 1dxy 0.000828 -0.001498 0.000105 -0.000006 -0.000130 -0.000074 33O 2dz2 -0.005360 -0.003521 0.000202 0.000152 -0.001449 -0.001156 33O 2dxz -0.001615 0.001504 0.002168 -0.001800 -0.001660 -0.001920 33O 2dyz -0.002695 0.003032 0.000013 -0.000134 -0.002158 -0.001414 33O 2dx2y2 0.006120 0.001814 -0.001906 0.001090 0.001576 0.002007 33O 2dxy 0.004104 -0.004318 -0.000051 -0.000240 -0.000123 0.000121 33O 1f0 -0.000861 -0.000725 0.000027 -0.000027 -0.000044 -0.000154 33O 1f+1 0.000483 0.000812 -0.000009 -0.000038 -0.000121 -0.000211 33O 1f-1 -0.000390 0.000214 -0.000215 0.000103 0.000267 -0.000081 33O 1f+2 0.001071 -0.000180 -0.000013 0.000063 0.000142 0.000417 33O 1f-2 0.000519 -0.000964 0.000063 0.000016 0.000111 -0.000018 33O 1f+3 0.000910 0.000126 -0.000074 0.000077 0.000161 0.000163 33O 1f-3 0.000346 -0.000727 -0.000018 -0.000010 -0.000010 -0.000081 34O 1s -0.007376 -0.000025 -0.003278 -0.004543 0.000929 -0.000192 34O 2s -0.017698 -0.000092 -0.007937 -0.010984 0.002186 -0.000370 34O 3s 0.026790 0.000626 0.013356 0.018234 -0.002856 -0.000564 34O 4s 0.040521 -0.002307 0.013575 0.020316 -0.005693 0.003397 34O 5s 0.054103 -0.000491 0.008992 -0.002431 -0.009856 0.006861 34O 1pz 0.039944 0.066006 -0.001616 -0.003062 -0.010352 0.007906 34O 1px -0.079899 0.015586 -0.007100 -0.016403 0.039909 -0.047494 34O 1py -0.054794 0.044189 0.002279 0.004386 0.003786 0.002819 34O 2pz 0.032873 0.055028 -0.001289 -0.002161 -0.008597 0.006286 34O 2px -0.062505 0.011960 -0.006948 -0.015658 0.032599 -0.038374 34O 2py -0.046411 0.037814 0.001453 0.002584 0.003762 0.001776 34O 3pz 0.015025 0.032655 -0.000011 0.000805 -0.006953 0.006769 34O 3px -0.036724 0.007157 -0.010152 -0.017246 0.015578 -0.014657 34O 3py -0.020331 0.018962 0.005944 0.010676 0.005157 -0.003254 34O 1dz2 0.000760 -0.000171 0.000191 0.000334 -0.000451 0.000560 34O 1dxz 0.001216 0.001821 -0.000106 0.000009 -0.000197 0.000267 34O 1dyz -0.000031 -0.000410 0.000049 0.000013 0.000177 -0.000197 34O 1dx2y2 -0.002002 0.000720 -0.000132 -0.000467 0.000871 -0.001092 34O 1dxy -0.001381 0.001248 0.000228 0.000122 -0.000119 0.000131 34O 2dz2 0.001513 -0.000878 0.000704 0.001485 -0.000865 0.000877 34O 2dxz 0.004667 0.005155 0.000256 0.000543 -0.000939 0.001055 34O 2dyz 0.000478 -0.001179 0.000187 -0.000187 0.000613 -0.000900 34O 2dx2y2 -0.004657 0.001564 -0.001268 -0.002940 0.002106 -0.002336 34O 2dxy -0.005951 0.003929 0.000152 0.000593 0.000750 -0.000635 34O 1f0 -0.000627 -0.000814 0.000049 0.000019 0.000140 -0.000113 34O 1f+1 0.000535 -0.000109 0.000036 0.000123 -0.000256 0.000258 34O 1f-1 0.000301 -0.000324 -0.000027 0.000009 0.000021 -0.000021 34O 1f+2 0.000734 0.000898 0.000034 0.000164 -0.000073 0.000086 34O 1f-2 -0.000223 -0.000563 0.000126 0.000096 0.000140 -0.000152 34O 1f+3 0.001383 -0.000618 -0.000075 0.000092 -0.000393 0.000385 34O 1f-3 0.000796 -0.000711 -0.000067 -0.000046 0.000081 -0.000147 35O 1s 0.007187 0.000058 -0.001792 -0.000490 -0.000988 0.000484 35O 2s 0.017268 0.000118 -0.004350 -0.001220 -0.002344 0.001257 35O 3s -0.026430 0.000211 0.007594 0.002766 0.003357 -0.003049 35O 4s -0.038549 -0.002240 0.006511 -0.000630 0.004670 -0.000944 35O 5s -0.050156 0.001112 0.001467 -0.010346 0.007828 0.000763 35O 1pz -0.061506 -0.038471 0.016213 -0.011344 0.009390 0.001221 35O 1px 0.085508 -0.021894 -0.009177 0.008328 -0.041760 -0.049984 35O 1py -0.003347 0.066162 0.004263 -0.004037 -0.009427 -0.015130 35O 2pz -0.051565 -0.032758 0.013414 -0.008749 0.007980 0.000979 35O 2px 0.067921 -0.019087 -0.008225 0.005369 -0.034729 -0.041054 35O 2py -0.004162 0.055113 0.003635 -0.003130 -0.008145 -0.012849 35O 3pz -0.024016 -0.016002 0.005956 -0.007865 0.008873 0.008444 35O 3px 0.040057 -0.009933 -0.016253 -0.011991 -0.018935 -0.018969 35O 3py 0.000902 0.032381 -0.004692 -0.012366 -0.000832 -0.000257 35O 1dz2 -0.001063 -0.000231 0.000077 -0.000013 0.000582 0.000747 35O 1dxz -0.001528 -0.001151 0.000221 -0.000219 -0.000029 -0.000045 35O 1dyz -0.000769 -0.000258 0.000076 -0.000111 0.000155 0.000174 35O 1dx2y2 0.001914 -0.001406 -0.000154 0.000205 -0.000658 -0.000828 35O 1dxy 0.000410 0.001452 -0.000046 -0.000095 -0.000524 -0.000646 35O 2dz2 -0.002364 -0.000267 0.000093 0.000271 0.001552 0.001698 35O 2dxz -0.006476 -0.003327 0.000851 -0.000714 0.000773 0.000551 35O 2dyz -0.002217 -0.001182 -0.000059 -0.000379 0.001007 0.001191 35O 2dx2y2 0.005769 -0.003829 -0.000795 -0.000042 -0.001903 -0.001933 35O 2dxy 0.000140 0.004182 -0.000335 -0.000996 -0.001088 -0.001056 35O 1f0 0.000738 0.000396 -0.000076 0.000087 -0.000027 0.000040 35O 1f+1 -0.000992 -0.000170 0.000059 -0.000079 0.000339 0.000363 35O 1f-1 -0.000258 -0.000442 0.000014 -0.000095 0.000206 0.000207 35O 1f+2 -0.000547 -0.000667 0.000088 0.000006 -0.000079 -0.000155 35O 1f-2 -0.000814 -0.000316 0.000051 -0.000156 0.000081 0.000027 35O 1f+3 -0.001033 0.001215 0.000105 -0.000090 0.000192 0.000173 35O 1f-3 -0.000665 -0.000381 0.000058 0.000007 0.000356 0.000385 72 73 74 75 76 77 -0.38742 -0.38703 -0.38190 -0.36781 -0.36747 -0.36280 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000926 0.000086 0.000036 -0.000010 -0.000026 -0.000045 0Cu 2s 0.002830 -0.000257 -0.000096 0.000035 0.000074 0.000113 0Cu 3s -0.007303 0.000683 0.000309 -0.000068 -0.000220 -0.000396 0Cu 4s -0.006702 0.000558 0.000140 -0.000068 -0.000087 -0.000150 0Cu 5s 0.031517 -0.002470 0.000069 0.001052 0.000636 0.000255 0Cu 6s -0.002726 -0.000896 -0.000836 0.002654 0.003295 0.001449 0Cu 1pz -0.001067 -0.005167 -0.000088 -0.004143 0.004720 0.000081 0Cu 1px 0.001627 -0.001861 -0.000077 -0.002483 0.000415 0.000272 0Cu 1py -0.005123 0.000521 -0.000094 0.004503 0.004635 0.000319 0Cu 2pz 0.002955 0.014393 0.000244 0.011380 -0.012964 -0.000225 0Cu 2px -0.004512 0.005183 0.000218 0.006822 -0.001141 -0.000762 0Cu 2py 0.014274 -0.001448 0.000262 -0.012372 -0.012735 -0.000891 0Cu 3pz 0.000174 0.000131 -0.000002 0.001782 -0.001994 -0.000037 0Cu 3px -0.000226 0.000055 -0.000032 0.001006 -0.000168 0.000032 0Cu 3py 0.000100 -0.000032 -0.000010 -0.001885 -0.001962 0.000011 0Cu 1dz2 -0.009098 0.020441 0.118038 -0.014220 0.030305 -0.295826 0Cu 1dxz -0.025141 -0.034536 0.057641 0.033627 -0.028462 -0.097779 0Cu 1dyz 0.008604 -0.005605 -0.069418 0.019616 0.004469 -0.068971 0Cu 1dx2y2 0.036640 -0.017394 0.082363 0.024961 0.011114 -0.174259 0Cu 1dxy -0.035643 0.002132 0.007486 -0.027116 -0.038105 -0.096010 0Cu 2dz2 -0.005216 0.011772 0.067107 -0.008102 0.017126 -0.167376 0Cu 2dxz -0.014463 -0.019897 0.032723 0.019138 -0.016056 -0.055690 0Cu 2dyz 0.004989 -0.003380 -0.039434 0.011051 0.002497 -0.036900 0Cu 2dx2y2 0.021107 -0.010032 0.046793 0.014128 0.006364 -0.098809 0Cu 2dxy -0.020550 0.001179 0.004221 -0.015258 -0.021591 -0.053707 0Cu 3dz2 -0.002954 0.007961 0.046022 -0.005564 0.011641 -0.102667 0Cu 3dxz -0.009160 -0.013457 0.022266 0.012723 -0.011420 -0.035647 0Cu 3dyz 0.003574 -0.001717 -0.025344 0.007531 0.001576 -0.017034 0Cu 3dx2y2 0.013336 -0.006612 0.032027 0.009654 0.003847 -0.061140 0Cu 3dxy -0.013917 0.001057 0.003515 -0.011207 -0.015047 -0.031246 0Cu 4pz -0.004423 -0.019927 -0.000470 -0.026650 0.028032 0.000759 0Cu 4px 0.004701 -0.007035 -0.000076 -0.015180 0.002098 0.000399 0Cu 4py -0.019828 0.001718 -0.000007 0.026753 0.029684 0.000326 0Cu 4dz2 -0.000465 0.000878 0.005819 -0.001892 0.003832 -0.014562 0Cu 4dxz -0.000313 -0.004979 0.002559 0.001243 -0.002354 -0.007442 0Cu 4dyz 0.000975 -0.009065 -0.000882 -0.003588 0.003378 0.009738 0Cu 4dx2y2 -0.000242 -0.002847 0.002743 0.003204 0.002238 -0.006996 0Cu 4dxy -0.012990 -0.002552 0.001501 -0.002232 0.000513 -0.001667 0Cu 1f0 -0.000080 0.000047 0.000039 -0.000408 -0.000035 -0.000008 0Cu 1f+1 -0.000039 -0.000112 -0.000045 -0.000190 0.000129 0.000038 0Cu 1f-1 -0.000194 -0.000150 -0.000047 0.000045 -0.000478 -0.000126 0Cu 1f+2 -0.000024 0.000261 -0.000017 -0.000328 -0.000003 -0.000094 0Cu 1f-2 -0.000180 0.000074 0.000036 -0.000080 -0.000198 0.000182 0Cu 1f+3 0.000057 -0.000140 0.000053 0.000086 -0.000091 0.000029 0Cu 1f-3 -0.000107 0.000004 0.000015 0.000094 0.000203 -0.000076 1Cu 1s -0.000747 0.000048 0.000034 -0.000063 -0.000062 0.000055 1Cu 2s 0.002325 -0.000142 -0.000094 0.000193 0.000200 -0.000156 1Cu 3s -0.005804 0.000384 0.000283 -0.000491 -0.000469 0.000454 1Cu 4s -0.005447 0.000284 0.000139 -0.000447 -0.000534 0.000257 1Cu 5s 0.025062 -0.001161 0.000079 0.001031 0.001923 -0.000482 1Cu 6s -0.005489 -0.000397 -0.000525 -0.002718 -0.003382 -0.001541 1Cu 1pz 0.001039 0.005096 0.000125 -0.003967 0.004659 0.000059 1Cu 1px -0.001565 0.001863 0.000073 -0.002476 0.000386 0.000288 1Cu 1py 0.005053 -0.000573 0.000096 0.004401 0.004447 0.000311 1Cu 2pz -0.002867 -0.014131 -0.000347 0.010853 -0.012748 -0.000161 1Cu 2px 0.004329 -0.005166 -0.000206 0.006782 -0.001057 -0.000805 1Cu 2py -0.014015 0.001584 -0.000265 -0.012044 -0.012170 -0.000861 1Cu 3pz -0.000212 -0.000446 0.000005 0.001869 -0.002129 -0.000018 1Cu 3px 0.000233 -0.000151 0.000029 0.001078 -0.000176 0.000034 1Cu 3py -0.000397 0.000077 -0.000014 -0.002016 -0.002070 -0.000039 1Cu 1dz2 -0.008206 0.015998 0.093422 0.009189 -0.023007 0.192317 1Cu 1dxz -0.022981 -0.026957 0.045534 -0.025029 0.016284 0.103000 1Cu 1dyz 0.008399 -0.008102 -0.055257 -0.009953 0.000994 -0.147507 1Cu 1dx2y2 0.033239 -0.015216 0.065438 -0.015740 -0.007895 0.138972 1Cu 1dxy -0.024926 -0.000482 0.005737 0.019190 0.026817 0.004907 1Cu 2dz2 -0.004792 0.009322 0.053157 0.005284 -0.013091 0.109521 1Cu 2dxz -0.013382 -0.015689 0.025934 -0.014392 0.009239 0.058742 1Cu 2dyz 0.004878 -0.004841 -0.031762 -0.005662 0.000558 -0.085031 1Cu 2dx2y2 0.019388 -0.008858 0.037231 -0.008955 -0.004547 0.079225 1Cu 2dxy -0.014515 -0.000316 0.003128 0.010852 0.015320 0.002481 1Cu 3dz2 -0.003041 0.006696 0.037111 0.003943 -0.009357 0.067822 1Cu 3dxz -0.009302 -0.011242 0.018277 -0.010096 0.007350 0.038769 1Cu 3dyz 0.003702 -0.003094 -0.022311 -0.004321 0.000349 -0.061311 1Cu 3dx2y2 0.013446 -0.006314 0.026112 -0.006617 -0.002797 0.050005 1Cu 3dxy -0.010318 -0.000069 0.002270 0.008667 0.011460 -0.000929 1Cu 4pz 0.004227 0.019707 0.000517 -0.025548 0.027251 0.000404 1Cu 4px -0.004236 0.006972 0.000060 -0.014827 0.002035 0.000509 1Cu 4py 0.019297 -0.001914 0.000209 0.025933 0.028474 0.000402 1Cu 4dz2 -0.000359 0.000814 0.004073 0.001436 -0.003611 0.017056 1Cu 4dxz -0.000746 -0.004989 0.001956 -0.000823 0.001757 0.008096 1Cu 4dyz 0.001404 -0.009718 -0.001494 0.003767 -0.003587 -0.003147 1Cu 4dx2y2 0.001081 -0.003027 0.001929 -0.002888 -0.002293 0.008523 1Cu 4dxy -0.011999 -0.002847 0.000758 0.001276 -0.001707 0.004411 1Cu 1f0 0.000079 -0.000054 -0.000055 -0.000368 -0.000038 0.000027 1Cu 1f+1 0.000053 0.000111 0.000062 -0.000169 0.000119 -0.000025 1Cu 1f-1 0.000215 0.000153 0.000036 0.000043 -0.000423 -0.000032 1Cu 1f+2 0.000055 -0.000279 0.000010 -0.000290 -0.000010 -0.000038 1Cu 1f-2 0.000201 -0.000064 -0.000011 -0.000066 -0.000178 0.000010 1Cu 1f+3 -0.000042 0.000142 -0.000061 0.000080 -0.000071 0.000027 1Cu 1f-3 0.000137 -0.000021 -0.000033 0.000086 0.000178 0.000016 2C 1s -0.000147 -0.000122 -0.000480 -0.000743 0.000655 0.000879 2C 2s -0.000324 -0.000265 -0.001045 -0.001641 0.001489 0.001957 2C 3s 0.000833 0.000617 0.001551 0.002194 -0.001040 -0.003016 2C 4s -0.000034 0.000729 0.004323 0.007791 -0.012816 -0.005491 2C 5s -0.001352 0.005037 0.029381 0.023458 0.040124 -0.007758 2C 1pz -0.043455 -0.050425 0.055132 0.084723 -0.014585 -0.022043 2C 1px 0.135814 0.149357 0.054456 0.058617 0.003798 0.003041 2C 1py 0.029011 0.031837 -0.117589 -0.146502 -0.047763 -0.021679 2C 2pz -0.034754 -0.039105 0.044160 0.068323 -0.015670 -0.018153 2C 2px 0.105288 0.115615 0.042195 0.045822 0.002059 0.002093 2C 2py 0.022417 0.024809 -0.089516 -0.112280 -0.039867 -0.017875 2C 3pz -0.012975 -0.015761 0.028976 0.038593 0.003535 -0.004341 2C 3px 0.045567 0.053029 0.022394 0.023647 0.003294 -0.009263 2C 3py 0.008182 0.012012 -0.039742 -0.052390 -0.009239 -0.008505 2C 1dz2 0.000455 0.000483 -0.002824 -0.004187 -0.002056 -0.001109 2C 1dxz -0.001543 -0.001747 -0.004375 -0.005815 -0.001737 -0.000972 2C 1dyz 0.002313 0.002416 0.003503 0.005469 -0.000543 -0.000665 2C 1dx2y2 0.002993 0.003278 0.002476 0.002260 0.000962 0.000872 2C 1dxy -0.006139 -0.006762 0.002700 0.004289 0.000636 -0.000725 2C 2dz2 0.001571 0.001812 -0.003158 -0.005595 -0.003330 -0.000923 2C 2dxz -0.002975 -0.003194 -0.003557 -0.005092 -0.001981 -0.001697 2C 2dyz 0.000918 0.001247 0.003775 0.006401 -0.001618 -0.000429 2C 2dx2y2 0.001632 0.001864 0.000100 -0.001334 0.000900 0.000591 2C 2dxy -0.005109 -0.005687 0.001886 0.003060 0.000297 -0.000164 2C 1f0 0.000707 0.000813 -0.000236 -0.000743 -0.000335 -0.000124 2C 1f+1 -0.000594 -0.000668 0.000187 0.000241 -0.000281 -0.000194 2C 1f-1 -0.000178 -0.000199 -0.000213 -0.000155 -0.000575 -0.000105 2C 1f+2 -0.000316 -0.000345 -0.000534 -0.001083 0.000183 0.000090 2C 1f-2 -0.000291 -0.000334 -0.000235 -0.000324 -0.000140 -0.000251 2C 1f+3 0.000174 0.000183 -0.000064 -0.000026 -0.000154 -0.000271 2C 1f-3 0.000140 0.000162 0.000476 0.000784 0.000066 -0.000001 3C 1s -0.000100 0.000053 0.000458 -0.000650 -0.000719 -0.000908 3C 2s -0.000210 0.000097 0.000975 -0.001476 -0.001557 -0.002016 3C 3s 0.000042 0.000261 -0.001011 0.000958 0.001661 0.002937 3C 4s 0.001789 -0.002266 -0.006597 0.012974 0.009859 0.006815 3C 5s -0.003355 -0.007922 -0.017047 -0.035902 0.010032 0.013846 3C 1pz 0.042333 -0.041194 0.120818 0.045785 -0.148109 0.010281 3C 1px -0.133234 0.123782 0.018274 0.018110 -0.028113 0.000065 3C 1py -0.028427 0.022577 0.066737 -0.011909 -0.096957 -0.028136 3C 2pz 0.033705 -0.033254 0.091509 0.038072 -0.112999 0.009598 3C 2px -0.103266 0.096258 0.012597 0.015540 -0.020034 0.000742 3C 2py -0.022075 0.018115 0.053693 -0.013671 -0.077921 -0.023862 3C 3pz 0.014532 -0.014395 0.042246 0.009991 -0.053311 -0.002226 3C 3px -0.048154 0.040614 0.005841 0.001982 -0.011633 0.007195 3C 3py -0.010187 0.010039 0.030885 0.002979 -0.041069 -0.012502 3C 1dz2 -0.004226 0.003953 -0.000256 -0.000434 0.000774 -0.000780 3C 1dxz 0.004919 -0.004688 0.002671 0.001061 -0.002753 0.001093 3C 1dyz 0.000437 -0.000622 0.004571 0.000034 -0.007020 -0.001019 3C 1dx2y2 0.002975 -0.002742 -0.004816 -0.002619 0.006902 -0.000328 3C 1dxy -0.000136 0.000055 0.000243 -0.000856 -0.000618 -0.000802 3C 2dz2 -0.003780 0.003587 -0.001485 -0.001014 0.003400 -0.000221 3C 2dxz 0.004446 -0.004134 0.001033 0.001251 -0.000144 0.000995 3C 2dyz 0.001207 -0.001279 0.004563 -0.001233 -0.007350 -0.000965 3C 2dx2y2 0.002559 -0.002387 -0.003197 -0.003587 0.005438 -0.000938 3C 2dxy -0.002482 0.002450 0.000218 -0.001535 -0.000497 -0.001294 3C 1f0 0.000323 -0.000311 -0.000202 -0.000345 0.000294 -0.000186 3C 1f+1 -0.000319 0.000294 -0.000431 -0.000152 0.000732 0.000071 3C 1f-1 -0.000036 0.000010 0.000404 0.000090 -0.001016 0.000043 3C 1f+2 0.000215 -0.000226 -0.000181 -0.000350 0.000230 0.000089 3C 1f-2 -0.000062 0.000051 0.000394 -0.000273 -0.000793 -0.000365 3C 1f+3 0.000907 -0.000852 0.000095 0.000392 -0.000079 0.000191 3C 1f-3 0.000367 -0.000374 0.000268 -0.000342 -0.000203 -0.000122 4C 1s -0.000615 -0.000111 0.000245 -0.000639 0.002533 0.004079 4C 2s -0.001343 -0.000240 0.000543 -0.001429 0.005658 0.009030 4C 3s 0.001472 -0.000972 -0.001118 0.002991 -0.012034 -0.016336 4C 4s 0.007323 0.008387 -0.000827 -0.000052 0.003285 -0.018855 4C 5s 0.003198 0.008730 -0.020850 -0.017588 -0.037603 -0.007059 4C 1pz 0.013977 0.016113 -0.004295 -0.041958 0.017677 0.019600 4C 1px -0.041373 -0.046335 -0.010538 -0.025552 -0.001450 -0.021530 4C 1py -0.008841 -0.009239 0.017694 0.062221 0.033125 0.011631 4C 2pz 0.008162 0.010188 -0.002155 -0.031444 0.007684 0.012171 4C 2px -0.023150 -0.024626 -0.006074 -0.019205 -0.004055 -0.012191 4C 2py -0.005215 -0.003970 0.013008 0.050400 0.021674 0.009251 4C 3pz 0.004101 0.011547 0.012798 -0.000757 0.015811 -0.007828 4C 3px -0.002032 -0.001180 -0.001963 -0.006913 -0.000980 0.007952 4C 3py 0.002821 0.006111 0.022495 0.035071 0.015235 0.000903 4C 1dz2 0.003721 0.004194 -0.003856 -0.006187 -0.003229 -0.003092 4C 1dxz -0.005943 -0.006995 -0.003026 -0.003191 -0.002806 -0.000837 4C 1dyz 0.000426 0.000022 0.002197 0.004162 -0.000920 0.000737 4C 1dx2y2 -0.000079 -0.000354 -0.002620 -0.005027 0.001491 0.004837 4C 1dxy -0.005263 -0.005049 -0.000238 -0.000083 0.000759 -0.005421 4C 2dz2 0.005326 0.005540 -0.011284 -0.014296 -0.004176 -0.006147 4C 2dxz -0.007692 -0.009828 -0.007480 -0.007607 -0.005326 0.000283 4C 2dyz 0.001928 0.000696 0.005475 0.007444 0.001788 0.002551 4C 2dx2y2 0.000729 0.001261 -0.005746 -0.009307 0.002935 0.008989 4C 2dxy -0.008157 -0.006701 0.000339 0.000462 0.002727 -0.008932 4C 1f0 -0.001181 -0.001227 0.001074 0.001575 -0.000019 -0.001000 4C 1f+1 0.000906 0.000763 0.001209 0.002232 -0.000477 0.000883 4C 1f-1 -0.000195 -0.000336 -0.000240 -0.000418 -0.000067 0.000925 4C 1f+2 0.001020 0.001127 0.000471 -0.000075 0.000561 0.000727 4C 1f-2 0.001065 0.001371 -0.000667 -0.001789 -0.000375 -0.001075 4C 1f+3 0.001204 0.001590 0.001104 0.002076 0.000670 -0.001154 4C 1f-3 0.000493 0.000500 -0.001228 -0.002220 -0.001176 -0.000548 5C 1s -0.000408 -0.000006 -0.000247 -0.002599 -0.000603 -0.004021 5C 2s -0.000897 -0.000015 -0.000542 -0.005808 -0.001345 -0.008883 5C 3s 0.001576 0.000592 0.000986 0.012465 0.002415 0.015998 5C 4s 0.001043 -0.003015 0.002111 -0.003476 0.000803 0.019490 5C 5s -0.003712 -0.006115 0.012546 0.035966 -0.008378 0.003495 5C 1pz -0.014586 0.013460 -0.018583 -0.031132 0.063418 -0.017034 5C 1px 0.040345 -0.039552 -0.000875 -0.013104 0.010504 0.016800 5C 1py 0.009880 -0.008227 -0.006234 0.016070 0.046811 0.018996 5C 2pz -0.007721 0.006598 -0.013799 -0.020752 0.052098 -0.010251 5C 2px 0.022173 -0.022631 -0.001092 -0.008555 0.008759 0.007604 5C 2py 0.005107 -0.003134 -0.001909 0.005739 0.033489 0.010881 5C 3pz -0.002441 -0.005737 -0.019531 -0.012599 0.032184 0.007956 5C 3px 0.000880 -0.004652 -0.007246 -0.006931 0.010554 -0.002020 5C 3py 0.003342 0.009919 0.006676 0.011811 0.007285 -0.008119 5C 1dz2 -0.002063 0.002427 -0.003804 -0.000521 0.006620 -0.002675 5C 1dxz 0.003025 -0.003301 -0.001571 0.001293 0.003029 0.007291 5C 1dyz 0.002777 -0.002712 0.002510 0.000007 -0.004107 -0.000573 5C 1dx2y2 0.003789 -0.003661 -0.003173 -0.004051 0.004581 -0.001316 5C 1dxy -0.006187 0.005166 -0.000971 -0.001967 0.000126 0.000604 5C 2dz2 -0.003319 0.004807 -0.009550 0.000655 0.013607 -0.004236 5C 2dxz 0.004691 -0.004951 -0.002926 0.001728 0.004438 0.011794 5C 2dyz 0.003984 -0.003687 0.006362 0.003419 -0.008401 -0.000963 5C 2dx2y2 0.005325 -0.006097 -0.009662 -0.006766 0.011254 -0.002556 5C 2dxy -0.008353 0.006339 -0.002889 -0.001880 0.001653 0.004734 5C 1f0 0.000869 -0.000627 0.000667 0.000648 -0.000970 -0.000938 5C 1f+1 -0.000475 0.000390 0.001269 0.001128 -0.002490 0.001044 5C 1f-1 -0.000521 0.000398 -0.000579 0.000042 0.000031 0.000854 5C 1f+2 -0.001371 0.001269 -0.001166 -0.000430 0.002310 0.000650 5C 1f-2 0.000185 -0.000109 -0.000255 -0.000531 0.000136 -0.000966 5C 1f+3 -0.001155 0.001399 -0.000303 0.000648 0.000608 -0.001213 5C 1f-3 -0.001208 0.001076 0.001307 -0.000149 -0.002552 -0.000517 6C 1s -0.000757 0.000216 -0.000235 0.002679 0.000664 -0.004001 6C 2s -0.001662 0.000471 -0.000516 0.005986 0.001481 -0.008854 6C 3s 0.002880 -0.000198 0.001032 -0.012798 -0.002576 0.015922 6C 4s 0.003081 -0.004536 0.001658 0.003137 -0.001642 0.018647 6C 5s -0.003862 -0.005579 0.012661 -0.035989 0.008046 0.003582 6C 1pz 0.015331 -0.013800 0.016658 -0.031169 0.063030 0.005752 6C 1px -0.047199 0.043524 0.007604 -0.014352 0.010545 0.028596 6C 1py -0.008819 0.007505 0.007555 0.015953 0.046848 -0.005428 6C 2pz 0.007716 -0.006417 0.012998 -0.020771 0.051855 0.005993 6C 2px -0.025531 0.024478 0.004440 -0.009416 0.008753 0.015921 6C 2py -0.003934 0.002327 0.002468 0.005577 0.033454 -0.004564 6C 3pz 0.002363 0.005448 0.019227 -0.012337 0.032429 -0.000893 6C 3px -0.003619 0.005725 0.008552 -0.006749 0.010825 -0.009238 6C 3py -0.002748 -0.009744 -0.006632 0.011226 0.006486 0.009196 6C 1dz2 -0.002400 0.002649 -0.003811 0.000479 -0.006733 0.003442 6C 1dxz 0.003593 -0.003649 -0.001479 -0.001246 -0.002796 -0.004178 6C 1dyz 0.003184 -0.002947 0.002172 0.000110 0.004108 -0.001427 6C 1dx2y2 0.004361 -0.003940 -0.003633 0.004250 -0.004513 -0.003822 6C 1dxy -0.007167 0.005727 0.000073 0.001738 0.000063 -0.003711 6C 2dz2 -0.003855 0.005199 -0.009678 -0.000649 -0.013709 0.005931 6C 2dxz 0.005504 -0.005476 -0.002536 -0.001737 -0.004072 -0.007073 6C 2dyz 0.004404 -0.003943 0.006070 -0.003354 0.008421 -0.001001 6C 2dx2y2 0.005978 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-0.000028 -0.000003 0.000062 -0.000991 -0.000163 -0.000087 33O 1dxz -0.001106 -0.001273 -0.000386 0.000514 0.000545 0.000908 33O 1dyz 0.000006 0.000026 -0.000244 0.000956 0.000424 -0.000127 33O 1dx2y2 0.000736 0.000935 -0.000554 0.000785 -0.000123 0.000216 33O 1dxy -0.000028 -0.000127 0.000649 -0.001627 -0.000204 -0.000683 33O 2dz2 -0.001190 -0.001141 -0.000505 -0.001579 -0.000646 0.000090 33O 2dxz -0.001673 -0.001753 -0.001475 0.002453 0.001242 0.002023 33O 2dyz -0.001354 -0.001659 -0.000520 0.002460 0.000315 -0.001107 33O 2dx2y2 0.001655 0.002101 -0.001926 0.003055 0.000214 0.001164 33O 2dxy 0.000170 0.000076 0.001852 -0.004892 -0.001070 -0.002008 33O 1f0 -0.000053 -0.000197 0.000297 -0.000543 -0.000056 -0.000570 33O 1f+1 -0.000293 -0.000295 -0.000264 0.000818 0.000149 0.000462 33O 1f-1 -0.000046 -0.000071 0.000049 0.000067 0.000035 0.000553 33O 1f+2 0.000387 0.000459 0.000149 -0.000203 -0.000098 -0.000789 33O 1f-2 -0.000038 -0.000126 0.000456 -0.001013 -0.000249 -0.000307 33O 1f+3 0.000141 0.000133 -0.000092 0.000221 -0.000008 -0.000131 33O 1f-3 -0.000072 -0.000143 0.000325 -0.000839 -0.000227 -0.000086 34O 1s 0.001895 -0.001492 -0.000200 -0.002911 -0.000882 0.000231 34O 2s 0.004431 -0.003456 -0.000452 -0.007054 -0.002112 0.000645 34O 3s -0.005324 0.003644 0.000297 0.011973 0.003154 -0.002143 34O 4s -0.013021 0.011967 0.002781 0.012260 0.005816 0.002733 34O 5s -0.020293 0.018094 0.003598 0.015517 0.005453 -0.007659 34O 1pz -0.008815 0.015896 0.043115 -0.012116 0.091298 0.071397 34O 1px 0.073628 -0.063967 0.000409 0.007588 0.014780 -0.012893 34O 1py 0.000827 0.007927 0.034042 -0.033012 0.060366 0.075128 34O 2pz -0.007043 0.013056 0.036441 -0.010844 0.077083 0.060333 34O 2px 0.058506 -0.050310 0.001234 0.004048 0.012825 -0.009674 34O 2py 0.001611 0.005812 0.028027 -0.026619 0.050419 0.063003 34O 3pz -0.004359 0.007985 0.020502 -0.006646 0.045145 0.039885 34O 3px 0.030640 -0.022539 0.000553 -0.003752 0.006818 -0.005022 34O 3py 0.001817 0.002018 0.019322 -0.013238 0.034873 0.036749 34O 1dz2 -0.000882 0.000739 -0.000398 -0.000087 -0.000459 -0.000309 34O 1dxz -0.000278 0.000270 0.000547 -0.000541 0.001736 0.000692 34O 1dyz 0.000105 -0.000087 0.000051 0.000278 -0.000176 -0.000097 34O 1dx2y2 0.001467 -0.001317 -0.000184 0.000407 0.000485 -0.000587 34O 1dxy -0.000328 0.000371 0.000495 -0.000329 0.001268 0.000850 34O 2dz2 -0.001220 0.000767 -0.001775 0.000145 -0.002771 -0.001679 34O 2dxz -0.001506 0.001240 0.001493 -0.001248 0.004893 0.001614 34O 2dyz 0.001275 -0.001202 0.000304 -0.000155 -0.000206 -0.000327 34O 2dx2y2 0.003140 -0.002668 -0.000879 0.000617 0.000420 -0.001724 34O 2dxy 0.000981 -0.000852 0.001101 -0.001150 0.003415 0.001766 34O 1f0 0.000094 -0.000134 -0.000245 0.000249 -0.000751 -0.000308 34O 1f+1 -0.000375 0.000378 -0.000054 0.000012 -0.000260 0.000382 34O 1f-1 0.000047 -0.000068 -0.000178 0.000073 -0.000264 -0.000443 34O 1f+2 -0.000057 0.000095 0.000416 -0.000250 0.000988 0.000523 34O 1f-2 0.000148 -0.000197 -0.000156 0.000122 -0.000424 -0.000410 34O 1f+3 -0.000541 0.000415 -0.000105 -0.000004 -0.000435 -0.000407 34O 1f-3 0.000281 -0.000292 -0.000276 0.000168 -0.000747 -0.000483 35O 1s -0.000734 -0.001386 0.000164 -0.000823 0.002948 -0.000187 35O 2s -0.001660 -0.003229 0.000375 -0.001963 0.007139 -0.000547 35O 3s 0.001207 0.003792 -0.000316 0.002902 -0.012008 0.002124 35O 4s 0.006771 0.009026 -0.002228 0.005841 -0.012925 -0.003676 35O 5s 0.008077 0.011329 -0.003451 0.003869 -0.015769 0.008571 35O 1pz -0.001134 0.006513 0.030806 -0.057538 -0.032149 0.062924 35O 1px -0.057460 -0.062998 0.022711 -0.039933 -0.018258 0.053562 35O 1py -0.011203 -0.025167 -0.042373 0.096833 0.011301 -0.056140 35O 2pz -0.001073 0.005489 0.025185 -0.047887 -0.026034 0.052801 35O 2px -0.046041 -0.050713 0.018300 -0.033331 -0.013570 0.043557 35O 2py -0.008894 -0.020872 -0.036030 0.081836 0.010893 -0.048111 35O 3pz 0.002955 0.005930 0.018916 -0.033477 -0.014361 0.030974 35O 3px -0.023964 -0.030023 0.011242 -0.020688 -0.005438 0.028581 35O 3py -0.001284 -0.009529 -0.020378 0.047569 0.008654 -0.031774 35O 1dz2 0.000726 0.000791 -0.000419 0.000122 0.000423 -0.000864 35O 1dxz -0.000103 -0.000104 0.000280 -0.001061 -0.000261 0.000478 35O 1dyz 0.000002 0.000030 0.000313 -0.000517 0.000083 0.000299 35O 1dx2y2 -0.000846 -0.000966 0.000406 -0.001364 -0.000655 0.000691 35O 1dxy -0.000677 -0.000912 -0.000587 0.001611 0.000151 -0.000354 35O 2dz2 0.001852 0.002165 -0.001530 0.001367 0.000821 -0.002293 35O 2dxz 0.000616 0.000742 0.000391 -0.002310 -0.000640 0.000899 35O 2dyz 0.001289 0.001556 0.001162 -0.002141 -0.000772 0.000787 35O 2dx2y2 -0.001840 -0.002528 0.000673 -0.002975 -0.001475 0.000906 35O 2dxy -0.000828 -0.001364 -0.001690 0.004850 0.000400 -0.001139 35O 1f0 0.000075 0.000069 -0.000070 0.000384 0.000068 -0.000134 35O 1f+1 0.000366 0.000467 -0.000040 0.000007 0.000068 0.000226 35O 1f-1 0.000193 0.000268 0.000204 -0.000487 -0.000040 0.000378 35O 1f+2 -0.000212 -0.000151 0.000213 -0.000544 -0.000155 0.000634 35O 1f-2 -0.000000 -0.000022 0.000214 -0.000436 -0.000070 0.000308 35O 1f+3 0.000207 0.000136 -0.000458 0.001237 0.000389 -0.000530 35O 1f-3 0.000443 0.000512 0.000127 -0.000459 -0.000012 -0.000249 78 79 80 81 82 83 -0.36160 -0.35448 -0.34851 -0.34436 -0.33947 -0.32817 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000048 0.000279 0.006278 -0.006593 0.004290 0.000040 0Cu 2s 0.000134 -0.000849 -0.019038 0.020820 -0.013477 -0.000118 0Cu 3s -0.000407 0.002193 0.049801 -0.050538 0.033082 0.000321 0Cu 4s -0.000252 0.001729 0.045135 -0.048886 0.032572 0.000340 0Cu 5s 0.000765 -0.005215 -0.206494 0.221542 -0.135151 -0.001768 0Cu 6s 0.001691 -0.000127 0.018170 -0.052750 0.019339 -0.000556 0Cu 1pz 0.000003 -0.000034 -0.000314 0.003303 0.000530 0.011996 0Cu 1px 0.000091 0.000037 0.000845 -0.010116 -0.001477 0.003887 0Cu 1py 0.000137 -0.000028 -0.002261 -0.002108 -0.000041 -0.000462 0Cu 2pz 0.000008 0.000089 0.000830 -0.009094 -0.001518 -0.033147 0Cu 2px -0.000251 -0.000092 -0.002179 0.027861 0.004259 -0.010732 0Cu 2py -0.000377 0.000077 0.006318 0.005805 0.000156 0.001274 0Cu 3pz -0.000091 0.000053 0.000374 -0.001065 0.000356 -0.003796 0Cu 3px -0.000014 -0.000098 -0.001515 0.003212 -0.001285 -0.001340 0Cu 3py -0.000035 -0.000000 -0.000129 0.000560 -0.000528 0.000173 0Cu 1dz2 0.033359 -0.000872 0.068506 0.070346 -0.033531 0.271194 0Cu 1dxz -0.074708 -0.002925 0.135380 0.124055 -0.016395 -0.430009 0Cu 1dyz 0.406018 0.001528 -0.026672 -0.002951 -0.026891 -0.107723 0Cu 1dx2y2 -0.028980 0.006465 -0.225290 -0.199642 0.005825 -0.169607 0Cu 1dxy 0.127927 0.003602 0.094713 0.017078 0.098059 -0.010543 0Cu 2dz2 0.017113 -0.000521 0.039059 0.039913 -0.019125 0.153342 0Cu 2dxz -0.042152 -0.001695 0.076921 0.070460 -0.009411 -0.243078 0Cu 2dyz 0.226234 0.000844 -0.015061 -0.001704 -0.015343 -0.060952 0Cu 2dx2y2 -0.017127 0.003708 -0.127909 -0.113426 0.003385 -0.095851 0Cu 2dxy 0.070967 0.002037 0.053731 0.009919 0.055801 -0.005947 0Cu 3dz2 0.006538 -0.000366 0.021570 0.028174 -0.012732 0.094414 0Cu 3dxz -0.026088 -0.000894 0.045372 0.048060 -0.007298 -0.149844 0Cu 3dyz 0.130033 0.000347 -0.010475 0.000042 -0.009405 -0.037147 0Cu 3dx2y2 -0.012074 0.002120 -0.076788 -0.076573 0.004748 -0.059097 0Cu 3dxy 0.039825 0.001170 0.035572 0.002662 0.035065 -0.003606 0Cu 4pz 0.000119 -0.000615 -0.005833 0.014396 0.000523 0.067364 0Cu 4px 0.000303 0.000638 0.020545 -0.044827 0.000609 0.022684 0Cu 4py 0.000130 0.000041 -0.002596 -0.005920 0.005471 -0.003267 0Cu 4dz2 -0.012234 0.001229 0.004301 0.010272 -0.000279 0.014342 0Cu 4dxz -0.004544 0.000868 -0.002578 0.011230 -0.003513 -0.023097 0Cu 4dyz -0.010163 -0.000227 -0.001387 0.001382 -0.000004 -0.006768 0Cu 4dx2y2 -0.005968 -0.001681 0.011116 -0.014590 0.007776 -0.009085 0Cu 4dxy -0.007171 -0.000281 0.041578 0.012263 0.013057 -0.001335 0Cu 1f0 0.000137 -0.000002 -0.000213 0.000012 -0.000174 -0.000260 0Cu 1f+1 -0.000180 -0.000002 -0.000029 -0.000050 0.000123 -0.000013 0Cu 1f-1 0.000167 0.000002 -0.000323 -0.000084 -0.000001 0.000458 0Cu 1f+2 0.000096 0.000003 0.000057 -0.000060 0.000205 -0.000529 0Cu 1f-2 -0.000342 -0.000002 -0.000426 -0.000146 0.000056 -0.000030 0Cu 1f+3 0.000051 0.000003 0.000328 0.000000 0.000244 0.000302 0Cu 1f-3 0.000237 -0.000000 -0.000395 -0.000174 0.000145 -0.000026 1Cu 1s 0.000019 0.000286 0.005669 -0.007479 0.002229 0.000037 1Cu 2s -0.000045 -0.000873 -0.017600 0.023503 -0.007246 -0.000110 1Cu 3s 0.000179 0.002248 0.044131 -0.057677 0.016671 0.000299 1Cu 4s -0.000007 0.001854 0.041215 -0.057046 0.018689 0.000205 1Cu 5s 0.000390 -0.005446 -0.186491 0.241265 -0.091852 -0.000774 1Cu 6s -0.001391 -0.000605 0.024167 -0.025310 0.031626 0.000063 1Cu 1pz 0.000023 0.000031 0.001662 -0.000073 0.003373 0.005025 1Cu 1px 0.000131 0.000057 -0.004898 0.000316 -0.010244 0.001427 1Cu 1py 0.000078 0.000031 0.000367 0.000168 -0.002688 -0.000251 1Cu 2pz -0.000049 -0.000079 -0.004566 0.000153 -0.009314 -0.013945 1Cu 2px -0.000360 -0.000167 0.013439 -0.000690 0.028318 -0.003964 1Cu 2py -0.000223 -0.000087 -0.001032 -0.000388 0.007457 0.000702 1Cu 3pz -0.000115 -0.000053 -0.000552 0.000467 -0.000843 -0.000719 1Cu 3px -0.000023 0.000066 0.001801 -0.001771 0.002269 -0.000189 1Cu 3py 0.000045 0.000009 0.000049 -0.000890 0.000160 -0.000014 1Cu 1dz2 0.145906 -0.004983 0.037412 0.013413 -0.078675 -0.053721 1Cu 1dxz 0.047284 -0.003356 0.055721 -0.001806 -0.139402 0.083514 1Cu 1dyz 0.039571 0.001304 -0.005873 0.017483 0.010517 0.018382 1Cu 1dx2y2 0.088137 0.001328 -0.083508 0.018233 0.225643 0.031692 1Cu 1dxy 0.048196 0.002152 0.013262 -0.064601 -0.044872 -0.000519 1Cu 2dz2 0.083863 -0.002847 0.021865 0.007403 -0.045210 -0.030905 1Cu 2dxz 0.026913 -0.001944 0.032305 -0.001323 -0.079997 0.048034 1Cu 2dyz 0.024284 0.000761 -0.003158 0.009990 0.006012 0.010561 1Cu 2dx2y2 0.050482 0.000798 -0.048314 0.010886 0.129461 0.018237 1Cu 2dxy 0.028199 0.001238 0.007154 -0.036918 -0.025868 -0.000326 1Cu 3dz2 0.059397 -0.001828 0.011359 0.007832 -0.031649 -0.019791 1Cu 3dxz 0.016618 -0.001127 0.018395 0.002843 -0.055416 0.030622 1Cu 3dyz 0.029059 0.000471 -0.003284 0.007257 0.003244 0.006425 1Cu 3dx2y2 0.034286 0.000412 -0.028549 0.001594 0.089360 0.011577 1Cu 3dxy 0.023340 0.000802 0.007271 -0.026462 -0.014068 -0.000219 1Cu 4pz 0.000531 0.000611 0.010121 -0.002775 0.011594 0.024975 1Cu 4px 0.000354 -0.000171 -0.031731 0.011769 -0.034149 0.007382 1Cu 4py -0.000321 -0.000164 -0.000767 0.008693 -0.003024 -0.000963 1Cu 4dz2 0.008120 0.000997 -0.000112 -0.000043 -0.012293 -0.000338 1Cu 4dxz 0.003421 0.000694 -0.005038 0.006611 -0.008170 0.000582 1Cu 4dyz -0.003434 -0.000045 -0.001287 -0.000118 -0.000991 0.000093 1Cu 4dx2y2 0.003508 -0.001626 0.011006 -0.013923 0.008155 0.000197 1Cu 4dxy 0.001254 -0.000016 0.023527 -0.023665 -0.034022 0.000228 1Cu 1f0 0.000025 0.000003 0.000065 -0.000179 -0.000184 -0.000324 1Cu 1f+1 -0.000020 0.000002 0.000057 0.000086 0.000024 -0.000363 1Cu 1f-1 -0.000003 0.000002 0.000185 -0.000074 -0.000190 0.000222 1Cu 1f+2 -0.000008 0.000000 -0.000004 0.000175 0.000104 -0.000071 1Cu 1f-2 -0.000013 0.000003 0.000290 -0.000071 -0.000261 0.000106 1Cu 1f+3 0.000015 -0.000002 -0.000161 0.000274 0.000292 0.000046 1Cu 1f-3 0.000014 0.000006 0.000351 -0.000015 -0.000234 -0.000056 2C 1s -0.001813 -0.000249 0.001134 -0.003835 0.002265 0.002852 2C 2s -0.004027 -0.000545 0.002522 -0.008560 0.005025 0.006361 2C 3s 0.006135 0.000916 -0.004395 0.013952 -0.009093 -0.009317 2C 4s 0.011772 0.001312 -0.004798 0.022616 -0.008447 -0.021879 2C 5s 0.035860 0.023908 0.013738 -0.047849 -0.004859 0.014470 2C 1pz 0.058419 0.048273 -0.031065 0.079633 -0.040743 -0.039665 2C 1px -0.009295 0.035611 0.014358 0.027789 -0.006149 -0.023881 2C 1py 0.013257 -0.098369 -0.011492 0.042070 -0.021631 -0.046273 2C 2pz 0.048020 0.038096 -0.021555 0.064231 -0.029358 -0.037327 2C 2px -0.006982 0.027872 0.012079 0.022258 -0.003500 -0.020246 2C 2py 0.012764 -0.076855 -0.007948 0.034407 -0.016147 -0.040220 2C 3pz 0.028706 0.023095 -0.010994 0.016623 -0.015571 -0.010462 2C 3px -0.005332 0.014028 0.004339 0.010627 -0.005719 -0.008846 2C 3py 0.000948 -0.032233 0.002791 -0.001186 -0.000038 -0.011299 2C 1dz2 0.001109 -0.003510 -0.000656 0.002625 -0.001349 -0.002531 2C 1dxz 0.001267 -0.004249 -0.000987 0.000962 -0.000721 -0.001022 2C 1dyz 0.002216 0.003625 -0.000747 0.004067 -0.001712 -0.002132 2C 1dx2y2 -0.001112 0.001301 0.000890 -0.001066 0.000730 0.000551 2C 1dxy 0.001916 0.002853 -0.001300 0.000331 -0.000426 0.000998 2C 2dz2 0.000646 -0.005688 0.000244 0.002471 -0.000511 -0.004180 2C 2dxz 0.002329 -0.004456 -0.001181 0.001257 -0.000760 -0.000626 2C 2dyz 0.001327 0.004470 0.000542 0.003132 0.000532 -0.003020 2C 2dx2y2 -0.002145 -0.001376 0.000777 -0.002010 0.001045 0.000918 2C 2dxy 0.002098 0.002027 -0.000894 -0.000164 0.000531 0.001068 2C 1f0 -0.000322 -0.000789 0.000194 0.000317 -0.000123 -0.000676 2C 1f+1 0.000738 0.000000 -0.000413 0.000589 -0.000254 -0.000232 2C 1f-1 0.000354 -0.000248 -0.000115 0.000768 -0.000155 -0.000766 2C 1f+2 -0.000166 -0.000863 0.000111 -0.000709 0.000201 0.000468 2C 1f-2 0.000274 -0.000288 -0.000292 -0.000021 0.000028 0.000121 2C 1f+3 0.000145 -0.000035 -0.000133 0.000242 -0.000075 -0.000128 2C 1f-3 0.000030 0.000626 -0.000009 0.000242 -0.000065 -0.000175 3C 1s 0.001851 -0.000234 0.001653 -0.003387 0.002946 0.002236 3C 2s 0.004096 -0.000496 0.003714 -0.007524 0.006556 0.004964 3C 3s -0.006187 0.000651 -0.005621 0.013258 -0.009958 -0.006964 3C 4s -0.012285 0.002326 -0.012115 0.013894 -0.021166 -0.018368 3C 5s -0.031074 0.020344 0.047749 -0.001633 0.044975 0.009034 3C 1pz -0.025301 -0.099828 -0.017468 0.024129 -0.033595 0.000061 3C 1px 0.009157 -0.021034 -0.033636 0.027771 -0.006223 -0.024106 3C 1py 0.055689 -0.056923 0.034947 -0.068215 0.061658 0.047269 3C 2pz -0.022156 -0.077461 -0.014245 0.018073 -0.029091 -0.001637 3C 2px 0.005216 -0.015737 -0.026594 0.021870 -0.006372 -0.021092 3C 2py 0.045696 -0.045046 0.029298 -0.050122 0.052487 0.042791 3C 3pz -0.009321 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0.000269 4C 1f+2 -0.000100 -0.000215 0.000863 -0.000386 0.000027 0.000271 4C 1f-2 -0.000237 -0.001738 0.000862 0.000430 0.000322 -0.001711 4C 1f+3 -0.000848 0.001992 0.000862 0.000149 0.000224 -0.000661 4C 1f-3 -0.000312 -0.002137 -0.000183 0.000764 -0.000296 -0.001489 5C 1s 0.008164 0.000356 0.002243 -0.009836 0.003333 -0.000131 5C 2s 0.018052 0.000800 0.004970 -0.021679 0.007438 -0.000219 5C 3s -0.032226 -0.002244 -0.008458 0.037341 -0.012706 0.000700 5C 4s -0.039871 0.002986 -0.008532 0.050067 -0.016346 0.002867 5C 5s -0.006461 -0.017851 -0.013852 0.031713 -0.040055 0.001721 5C 1pz 0.031781 0.072746 0.018691 -0.023916 0.033825 0.002064 5C 1px -0.036705 0.014191 0.032558 -0.008619 0.009720 0.012165 5C 1py -0.038182 0.044585 -0.028123 0.040372 -0.049223 -0.050607 5C 2pz 0.019549 0.059952 0.011025 -0.018418 0.019523 -0.002843 5C 2px -0.019336 0.011182 0.019558 -0.005294 0.009104 0.004207 5C 2py -0.023838 0.035601 -0.015716 0.030196 -0.025808 -0.030934 5C 3pz -0.012503 0.028329 0.023769 0.004898 0.017514 0.006919 5C 3px -0.010175 0.008209 0.018588 0.005946 0.017069 0.006681 5C 3py 0.017849 0.002821 -0.037994 0.002174 -0.037125 -0.019079 5C 1dz2 -0.001311 0.004894 -0.000942 0.001616 -0.001597 -0.001904 5C 1dxz -0.002888 0.001933 -0.002409 0.005754 -0.003658 -0.003126 5C 1dyz 0.000608 -0.002952 0.001569 -0.002556 0.002517 0.001670 5C 1dx2y2 0.002731 0.004271 0.004305 -0.006789 0.006391 0.002432 5C 1dxy 0.008349 0.000634 0.002129 -0.005492 0.003597 0.004342 5C 2dz2 -0.004185 0.008145 -0.002444 0.003879 -0.003662 -0.002314 5C 2dxz -0.002441 0.002283 -0.003958 0.010954 -0.005246 -0.002841 5C 2dyz 0.001386 -0.006020 0.000935 -0.004728 0.002544 -0.000252 5C 2dx2y2 0.005675 0.008553 0.007722 -0.014165 0.009196 0.003374 5C 2dxy 0.010437 0.001637 0.002751 -0.010995 0.002289 0.006065 5C 1f0 -0.001000 -0.001009 0.000038 0.000480 -0.000685 0.000113 5C 1f+1 0.000644 -0.002329 -0.001024 0.000366 -0.000499 0.000177 5C 1f-1 0.000091 -0.000412 -0.000287 0.000419 0.000278 -0.000394 5C 1f+2 0.000153 0.002097 -0.000747 0.000850 0.000552 -0.001264 5C 1f-2 0.000094 0.000085 0.000606 -0.000463 0.000098 0.000777 5C 1f+3 -0.000649 0.000248 -0.001425 0.000615 0.000103 -0.001844 5C 1f-3 -0.000127 -0.002017 -0.000136 0.000002 0.001273 0.000118 6C 1s 0.008036 0.000326 0.003632 -0.006797 0.007089 -0.000121 6C 2s 0.017767 0.000734 0.007971 -0.015068 0.015610 -0.000341 6C 3s -0.032273 -0.002158 -0.013507 0.026106 -0.026687 0.000934 6C 4s -0.036854 0.003342 -0.017923 0.031835 -0.038676 -0.005055 6C 5s -0.003990 -0.017946 -0.006610 0.046238 -0.021420 -0.007121 6C 1pz -0.000357 -0.072572 -0.002089 0.036987 -0.008967 0.002502 6C 1px -0.057320 -0.015065 -0.020024 0.031475 -0.003264 0.010539 6C 1py 0.020162 -0.044681 0.011617 -0.060325 0.019010 -0.051185 6C 2pz -0.001883 -0.059851 -0.001889 0.022457 -0.008876 -0.003052 6C 2px -0.033688 -0.011659 -0.010631 0.022907 -0.002075 0.005822 6C 2py 0.014376 -0.035699 0.009699 -0.034853 0.016873 -0.031396 6C 3pz 0.014504 -0.028534 -0.007832 0.022553 0.017520 0.006064 6C 3px 0.007586 -0.008455 -0.005258 0.018765 0.016315 0.002516 6C 3py -0.017657 -0.002406 0.013920 -0.046813 -0.020220 -0.017545 6C 1dz2 -0.001402 0.004912 -0.000711 0.002672 -0.001188 0.002156 6C 1dxz -0.003905 0.001901 -0.002206 0.004768 -0.003379 0.003162 6C 1dyz 0.004090 -0.002910 0.001004 -0.003963 0.001764 -0.003103 6C 1dx2y2 0.006935 0.004318 0.002392 -0.009403 0.004369 -0.004322 6C 1dxy -0.002053 0.000483 0.001699 -0.004144 0.002975 -0.000556 6C 2dz2 -0.002041 0.008162 -0.001627 0.005883 -0.002219 0.002420 6C 2dxz -0.008100 0.002236 -0.004436 0.007928 -0.006971 0.004058 6C 2dyz 0.004308 -0.006013 0.001527 -0.004584 0.004013 -0.001882 6C 2dx2y2 0.008856 0.008575 0.006356 -0.015575 0.008961 -0.006471 6C 2dxy -0.002232 0.001473 0.004579 -0.004535 0.007361 0.000936 6C 1f0 -0.000642 0.001018 -0.000273 -0.000764 0.000347 -0.000130 6C 1f+1 0.000869 0.002322 0.000574 -0.000835 -0.000063 0.000035 6C 1f-1 0.000275 0.000403 0.000515 0.000253 0.000198 0.000275 6C 1f+2 0.000479 -0.002123 0.001229 0.000283 0.000378 0.000465 6C 1f-2 -0.000011 -0.000086 -0.000568 0.000078 -0.000022 0.000203 6C 1f+3 -0.000357 -0.000268 0.001340 -0.000286 -0.000092 0.000359 6C 1f-3 -0.000744 0.001993 0.000662 0.001446 -0.000058 0.002355 7C 1s -0.008133 0.000287 0.002372 -0.009533 0.003681 0.000034 7C 2s -0.017983 0.000641 0.005231 -0.021018 0.008203 -0.000024 7C 3s 0.031581 -0.001476 -0.007992 0.035908 -0.014419 -0.000568 7C 4s 0.043214 0.001561 -0.014986 0.050363 -0.015886 -0.001200 7C 5s 0.008227 -0.020252 -0.029226 0.041558 -0.030053 0.007887 7C 1pz 0.014991 0.038667 -0.039314 0.038709 -0.043463 0.038853 7C 1px 0.053252 0.027074 0.007876 0.013348 -0.016874 0.001304 7C 1py 0.028280 -0.072406 -0.015142 0.029819 -0.031887 0.048287 7C 2pz 0.011511 0.031938 -0.023031 0.028446 -0.026180 0.018809 7C 2px 0.029598 0.022061 0.004759 0.008116 -0.009958 0.000853 7C 2py 0.017620 -0.058955 -0.009201 0.022972 -0.018871 0.031407 7C 3pz -0.017676 0.001294 -0.019551 0.005706 -0.037420 0.023312 7C 3px 0.000951 0.006534 -0.004231 0.000500 -0.011474 0.001429 7C 3py -0.013143 -0.028342 -0.007015 -0.003810 -0.023461 0.016311 7C 1dz2 0.006355 -0.005345 -0.002238 0.005963 -0.003886 0.005464 7C 1dxz -0.001901 -0.002792 -0.002407 0.003452 -0.003875 0.001987 7C 1dyz 0.002664 0.002871 -0.002428 0.004912 -0.004087 0.003261 7C 1dx2y2 -0.006032 -0.003103 0.003462 -0.006748 0.005062 -0.003580 7C 1dxy -0.001331 -0.000156 0.000423 -0.002178 0.001111 -0.002826 7C 2dz2 0.007686 -0.009828 -0.003932 0.011118 -0.005047 0.005581 7C 2dxz -0.000550 -0.005461 -0.004133 0.007642 -0.006021 0.001951 7C 2dyz 0.002981 0.005209 -0.004092 0.009720 -0.003581 0.003472 7C 2dx2y2 -0.009797 -0.004759 0.006715 -0.013490 0.007906 -0.005624 7C 2dxy 0.000723 0.000554 0.000776 -0.004446 0.001731 -0.005483 7C 1f0 -0.000739 -0.000903 0.000954 -0.000644 -0.000136 -0.001044 7C 1f+1 0.000397 -0.001676 0.000285 -0.000113 0.001265 0.000420 7C 1f-1 0.000371 0.000291 -0.000001 0.000315 -0.000312 -0.000620 7C 1f+2 0.000086 0.000181 -0.000968 0.000420 -0.000062 0.001242 7C 1f-2 0.000030 0.001775 -0.000597 0.000805 0.000488 0.001170 7C 1f+3 -0.000817 -0.001963 -0.000575 0.000526 0.000362 0.001709 7C 1f-3 -0.000644 0.002139 0.000232 -0.000544 0.000708 -0.000956 8C 1s 0.001822 -0.000237 0.001087 -0.003886 0.002175 -0.002317 8C 2s 0.004043 -0.000502 0.002434 -0.008659 0.004814 -0.005141 8C 3s -0.006119 0.000676 -0.004368 0.013698 -0.008934 0.007121 8C 4s -0.012046 0.002271 -0.004166 0.024818 -0.006443 0.019291 8C 5s -0.033988 0.020785 0.020160 -0.056422 -0.026126 -0.002994 8C 1pz 0.006532 0.099809 0.000424 -0.041422 0.012615 -0.008291 8C 1px 0.035925 0.020957 0.031276 -0.018618 0.012323 0.002634 8C 1py -0.049033 0.056903 -0.021263 0.084848 -0.040215 0.053622 8C 2pz 0.007689 0.077476 -0.001000 -0.034664 0.008960 -0.008977 8C 2px 0.029349 0.015699 0.023933 -0.015610 0.009460 0.000447 8C 2py -0.040993 0.044971 -0.014642 0.069336 -0.027820 0.048189 8C 3pz -0.002187 0.032318 -0.004446 0.001041 0.000695 -0.002936 8C 3px 0.016786 0.006530 0.008588 0.002077 0.000615 -0.000725 8C 3py -0.023571 0.025913 -0.003830 0.018879 -0.022190 0.017999 8C 1dz2 -0.000384 0.000904 -0.000698 -0.000991 0.000233 -0.000637 8C 1dxz 0.000320 -0.001643 0.000828 0.001694 -0.000522 0.001124 8C 1dyz 0.002720 -0.004805 0.001394 -0.003287 0.001636 -0.002480 8C 1dx2y2 0.002007 0.005313 0.001354 -0.002444 0.000941 0.000189 8C 1dxy 0.000936 -0.000092 0.000335 -0.002343 0.001058 -0.001314 8C 2dz2 -0.001890 0.003608 -0.001439 -0.000051 -0.001102 0.000197 8C 2dxz 0.000415 0.000186 0.000738 0.002210 -0.000519 0.002258 8C 2dyz 0.002675 -0.005259 0.000457 -0.003227 -0.000803 -0.003561 8C 2dx2y2 0.003438 0.005431 0.001638 -0.003473 0.000942 -0.000438 8C 2dxy 0.000138 0.000211 -0.000839 -0.002507 -0.000059 -0.002592 8C 1f0 -0.000290 -0.000316 -0.000163 0.000357 -0.000025 0.000167 8C 1f+1 0.000160 -0.000642 0.000122 0.000030 0.000034 -0.000136 8C 1f-1 -0.000235 0.000944 -0.000138 0.000219 -0.000087 0.000277 8C 1f+2 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-0.001696 29O 2dx2y2 -0.000265 -0.000014 0.010724 0.005880 0.003051 0.001020 29O 2dxy -0.000176 -0.000002 -0.000834 -0.000610 -0.001519 -0.000832 29O 1f0 -0.000010 -0.000001 -0.000825 -0.000479 -0.000362 0.000143 29O 1f+1 0.000020 0.000001 0.000937 0.000499 0.000355 0.000271 29O 1f-1 0.000027 0.000000 0.001477 0.000663 0.000378 0.000181 29O 1f+2 -0.000005 0.000002 -0.000012 0.000075 0.000062 -0.000107 29O 1f-2 -0.000075 0.000006 0.001172 0.000564 0.000376 -0.000294 29O 1f+3 0.000001 -0.000001 -0.001735 -0.000725 -0.000484 0.000093 29O 1f-3 0.000004 0.000001 0.000158 0.000181 0.000200 0.000144 30O 1s -0.000711 -0.000165 -0.004238 0.007568 -0.002005 0.000135 30O 2s -0.001879 -0.000424 -0.010301 0.018472 -0.004917 0.000256 30O 3s 0.005136 0.001102 0.017676 -0.032697 0.008819 0.000555 30O 4s -0.003278 -0.001045 0.017217 -0.025063 0.008647 -0.002046 30O 5s 0.010698 -0.002313 0.028179 -0.065213 0.006719 -0.013641 30O 1pz -0.080887 0.083919 -0.001318 0.031673 -0.040613 -0.047210 30O 1px 0.016726 0.015431 -0.004850 0.025547 -0.024718 0.022639 30O 1py 0.030157 0.063680 0.012047 -0.049850 0.065666 -0.005044 30O 2pz -0.066508 0.071599 -0.001796 0.026913 -0.032480 -0.038547 30O 2px 0.012142 0.012396 -0.004326 0.022101 -0.021775 0.016721 30O 2py 0.023233 0.052956 0.010300 -0.041203 0.054118 -0.005195 30O 3pz -0.037811 0.043374 0.008644 -0.000438 -0.025191 -0.024313 30O 3px 0.009591 0.005770 -0.008727 0.015580 -0.014823 0.006039 30O 3py 0.008820 0.033705 -0.001531 -0.009635 0.033978 -0.006962 30O 1dz2 0.000011 -0.001549 -0.000094 -0.000183 0.000072 0.000345 30O 1dxz -0.001264 0.001198 -0.000029 0.000319 -0.000840 -0.000942 30O 1dyz -0.000351 0.000255 0.000375 -0.000138 -0.000325 -0.000269 30O 1dx2y2 0.000102 -0.000347 0.000317 0.000027 0.000054 0.000643 30O 1dxy 0.000853 0.001262 0.000197 -0.000572 0.001175 0.000276 30O 2dz2 0.000276 -0.003722 0.000246 -0.000495 0.000217 0.001558 30O 2dxz -0.002939 0.004172 0.000242 -0.000036 -0.003396 -0.002311 30O 2dyz 0.000203 0.000639 0.000375 -0.000344 0.000631 0.000437 30O 2dx2y2 0.000143 -0.000503 -0.000373 0.000162 0.001426 0.001191 30O 2dxy 0.001706 0.003170 0.000462 -0.000436 0.003920 0.000708 30O 1f0 0.000174 0.000190 0.000014 -0.000051 0.000353 0.000059 30O 1f+1 0.000408 -0.001123 0.000018 -0.000154 0.000037 0.000498 30O 1f-1 0.000584 -0.000873 -0.000101 -0.000136 0.000163 0.000263 30O 1f+2 0.000261 0.000484 -0.000163 -0.000248 0.000294 -0.000223 30O 1f-2 -0.000417 0.000194 -0.000029 0.000212 -0.000017 -0.000212 30O 1f+3 0.000189 0.000523 0.000043 -0.000214 -0.000120 -0.000233 30O 1f-3 -0.000181 -0.000390 -0.000215 -0.000131 -0.000023 -0.000246 31O 1s -0.011142 -0.000241 -0.004859 0.006770 -0.005302 0.000759 31O 2s -0.026874 -0.000606 -0.011821 0.016447 -0.012923 0.001879 31O 3s 0.042372 0.001346 0.020525 -0.027915 0.022598 -0.003855 31O 4s 0.059312 -0.000501 0.017214 -0.028700 0.017746 -0.001312 31O 5s 0.062147 -0.002189 0.043546 -0.043972 0.050823 -0.000955 31O 1pz -0.035553 -0.086178 -0.004267 -0.043836 0.021348 -0.040274 31O 1px 0.085011 -0.013988 0.002819 -0.055747 0.031331 -0.034652 31O 1py -0.039091 -0.064871 0.005644 0.075047 -0.034605 0.046238 31O 2pz -0.029556 -0.073546 -0.002100 -0.036200 0.018335 -0.033617 31O 2px 0.069266 -0.011237 0.002191 -0.046985 0.026311 -0.030388 31O 2py -0.032875 -0.053994 0.004223 0.062356 -0.028811 0.038181 31O 3pz -0.021600 -0.044214 -0.016262 -0.017425 0.000861 -0.019373 31O 3px 0.042034 -0.004913 0.004999 -0.033126 0.014480 -0.022492 31O 3py -0.016939 -0.034295 0.014106 0.030260 -0.007647 0.017563 31O 1dz2 0.000483 -0.001503 0.000032 -0.000248 0.000238 -0.000639 31O 1dxz 0.001012 0.001265 0.000285 0.000622 -0.000032 0.000658 31O 1dyz 0.000910 0.000246 0.000433 -0.000033 0.000081 0.000572 31O 1dx2y2 -0.000193 -0.000323 0.000173 0.000042 -0.000230 0.000046 31O 1dxy -0.000340 0.001273 -0.000300 -0.001010 0.000180 -0.000934 31O 2dz2 0.001524 -0.003690 0.000373 -0.000693 0.000364 -0.001684 31O 2dxz 0.001671 0.004323 0.001799 0.002618 0.000408 0.002750 31O 2dyz 0.002813 0.000659 -0.000287 -0.000895 0.000218 -0.000274 31O 2dx2y2 0.000034 -0.000478 -0.001244 -0.000618 -0.000239 -0.000372 31O 2dxy 0.000740 0.003243 -0.001674 -0.003442 -0.000212 -0.003090 31O 1f0 -0.000412 -0.000190 0.000182 0.000341 -0.000022 0.000216 31O 1f+1 0.000118 0.001081 -0.000114 0.000076 -0.000104 0.000427 31O 1f-1 0.000240 0.000968 0.000067 0.000171 -0.000150 0.000167 31O 1f+2 -0.000760 -0.000513 0.000185 0.000355 -0.000321 -0.000015 31O 1f-2 -0.000928 -0.000176 0.000158 0.000119 0.000067 0.000032 31O 1f+3 0.000516 -0.000470 -0.000206 -0.000193 -0.000100 -0.000463 31O 1f-3 -0.000636 0.000347 0.000063 0.000062 -0.000269 -0.000109 32O 1s 0.000026 -0.000180 -0.007343 0.006658 0.009217 -0.000009 32O 2s 0.000063 -0.000438 -0.017691 0.016066 0.022120 -0.000022 32O 3s -0.000087 0.000759 0.027498 -0.025263 -0.033041 0.000045 32O 4s -0.000056 0.000699 0.042099 -0.037814 -0.057075 0.000013 32O 5s -0.001426 0.002048 0.037448 -0.037002 -0.046234 -0.000236 32O 1pz -0.001518 0.000225 0.018486 -0.026973 -0.056225 -0.000832 32O 1px -0.003088 -0.000877 -0.058532 0.081494 0.167888 0.001762 32O 1py -0.002002 -0.002753 -0.144483 0.151409 0.261529 0.001030 32O 2pz -0.001581 0.000289 0.016157 -0.023659 -0.047578 -0.000326 32O 2px -0.002666 -0.000795 -0.050101 0.070329 0.140869 0.001644 32O 2py -0.001758 -0.002263 -0.120790 0.126689 0.217928 0.000814 32O 3pz -0.002400 -0.000119 0.014982 -0.020042 -0.040737 -0.001526 32O 3px -0.001776 -0.000404 -0.043003 0.056602 0.117102 0.000940 32O 3py -0.001872 -0.001668 -0.085126 0.089752 0.160704 0.000694 32O 1dz2 0.000029 0.000003 0.000265 -0.000246 -0.000517 0.000031 32O 1dxz 0.000046 -0.000007 -0.000290 0.000420 0.000596 -0.000030 32O 1dyz 0.000019 -0.000006 -0.000206 0.000144 0.000137 -0.000002 32O 1dx2y2 0.000055 0.000028 0.001260 -0.001525 -0.002559 -0.000037 32O 1dxy -0.000013 0.000010 0.000464 -0.000294 -0.000183 0.000008 32O 2dz2 0.000117 0.000066 0.003148 -0.003403 -0.005113 0.000183 32O 2dxz 0.000255 -0.000018 -0.000130 0.000250 0.001526 -0.000283 32O 2dyz -0.000117 0.000013 -0.000137 -0.000251 -0.000442 0.000160 32O 2dx2y2 0.000454 0.000079 0.005254 -0.005736 -0.011518 -0.000177 32O 2dxy -0.000029 0.000018 -0.000016 0.001006 0.002127 0.000169 32O 1f0 -0.000061 0.000008 0.000399 -0.000547 -0.001097 -0.000011 32O 1f+1 -0.000001 -0.000009 -0.000431 0.000542 0.001053 0.000030 32O 1f-1 -0.000052 -0.000014 -0.000775 0.000782 0.001401 0.000024 32O 1f+2 0.000016 -0.000001 0.000059 0.000004 0.000110 -0.000016 32O 1f-2 0.000038 -0.000015 -0.000624 0.000701 0.001305 -0.000017 32O 1f+3 -0.000032 0.000017 0.000908 -0.000964 -0.001606 0.000006 32O 1f-3 -0.000065 0.000001 -0.000019 0.000156 0.000453 0.000019 33O 1s 0.011261 -0.000131 -0.001008 0.008839 -0.003746 0.000775 33O 2s 0.027156 -0.000314 -0.002546 0.021464 -0.009135 0.001917 33O 3s -0.042776 0.000505 0.006076 -0.036321 0.016065 -0.003947 33O 4s -0.059690 0.000429 -0.003012 -0.035786 0.013951 -0.000932 33O 5s -0.065058 -0.001059 0.013834 -0.071255 0.020750 -0.004155 33O 1pz -0.029521 0.056783 0.044109 -0.064673 0.034086 -0.072536 33O 1px -0.098432 0.034207 -0.005439 -0.054888 0.001869 -0.029469 33O 1py -0.006563 -0.083600 0.028690 -0.058982 0.026972 -0.043648 33O 2pz -0.025072 0.047583 0.036700 -0.053944 0.027789 -0.060075 33O 2px -0.080572 0.029109 -0.002676 -0.045370 0.002685 -0.026100 33O 2py -0.004684 -0.071189 0.024472 -0.049074 0.022995 -0.036640 33O 3pz -0.013248 0.030101 0.015667 -0.017602 0.012237 -0.036280 33O 3px -0.049999 0.018998 -0.004342 -0.036328 0.004936 -0.020234 33O 3py -0.000340 -0.041522 0.013467 -0.021261 0.012365 -0.019330 33O 1dz2 0.000229 0.001127 0.000175 -0.000144 -0.000141 -0.000758 33O 1dxz -0.000871 -0.000520 -0.001102 0.000342 -0.000574 0.001360 33O 1dyz 0.000743 -0.001064 -0.000038 0.000415 -0.000355 0.000357 33O 1dx2y2 0.001050 -0.000566 0.000321 0.000129 0.000377 -0.000430 33O 1dxy -0.000094 0.001549 -0.000490 0.000561 -0.000238 0.000675 33O 2dz2 0.001149 0.002456 -0.000040 -0.000203 -0.000656 -0.000602 33O 2dxz -0.000584 -0.001944 -0.002164 0.000911 -0.001178 0.004535 33O 2dyz 0.002518 -0.002707 -0.000963 0.001220 -0.001029 0.002668 33O 2dx2y2 0.002166 -0.002122 0.001062 0.000234 0.000718 -0.001432 33O 2dxy 0.000689 0.004601 -0.001016 0.001317 -0.000459 0.001870 33O 1f0 -0.000666 0.000566 -0.000202 -0.000289 -0.000049 0.000076 33O 1f+1 -0.000329 -0.000834 -0.000126 0.000127 -0.000016 0.000160 33O 1f-1 -0.000954 -0.000129 -0.000025 -0.000546 0.000214 -0.000315 33O 1f+2 0.000844 0.000184 0.000339 0.000380 0.000006 -0.000003 33O 1f-2 -0.000572 0.001009 -0.000029 0.000025 -0.000004 -0.000565 33O 1f+3 0.000006 -0.000160 0.000151 0.000060 0.000053 -0.000329 33O 1f-3 -0.000263 0.000836 -0.000206 -0.000044 -0.000060 -0.000146 34O 1s -0.000688 -0.000071 -0.002585 0.004884 -0.006305 -0.000054 34O 2s -0.001838 -0.000183 -0.006353 0.012000 -0.015287 -0.000049 34O 3s 0.005259 0.000492 0.012008 -0.022411 0.025335 -0.001045 34O 4s -0.004276 -0.000423 0.005520 -0.012841 0.027799 0.002384 34O 5s 0.010073 -0.002569 0.028746 -0.033679 0.052334 0.012340 34O 1pz 0.056316 -0.081878 0.034668 -0.026820 0.040780 -0.027540 34O 1px 0.067256 -0.011516 0.008397 -0.038613 -0.010240 -0.041643 34O 1py -0.011487 -0.061222 -0.042008 0.055197 -0.045445 -0.015968 34O 2pz 0.047496 -0.069524 0.029777 -0.023168 0.033773 -0.023628 34O 2px 0.053014 -0.010531 0.006962 -0.029494 -0.007518 -0.032106 34O 2py -0.008506 -0.051346 -0.035248 0.046151 -0.037668 -0.013383 34O 3pz 0.025829 -0.040490 0.013175 -0.008643 0.018074 -0.017520 34O 3px 0.030809 -0.006504 -0.003164 -0.004425 -0.011606 -0.015468 34O 3py -0.000017 -0.033686 -0.016921 0.022310 -0.014799 -0.010622 34O 1dz2 -0.001024 0.000248 -0.000334 0.000544 0.000156 0.000449 34O 1dxz 0.000287 -0.001809 0.000346 0.000140 0.000139 -0.000335 34O 1dyz 0.000441 0.000329 0.000324 -0.000609 0.000367 -0.000031 34O 1dx2y2 0.001235 -0.000465 0.000392 -0.001225 -0.000047 -0.001125 34O 1dxy -0.000192 -0.001278 -0.000520 0.000287 0.000014 -0.000390 34O 2dz2 -0.001809 0.001681 -0.000395 0.000468 0.000135 0.000516 34O 2dxz 0.000580 -0.005058 0.000550 0.000697 0.000600 -0.001173 34O 2dyz 0.001611 0.000707 0.001223 -0.001775 0.000541 -0.001123 34O 2dx2y2 0.001881 -0.000851 0.001499 -0.002307 0.000026 -0.002135 34O 2dxy 0.000152 -0.003383 -0.000567 -0.000139 -0.000356 -0.001244 34O 1f0 -0.000480 0.000795 -0.000111 0.000080 -0.000320 0.000360 34O 1f+1 -0.000198 0.000201 -0.000084 0.000206 0.000112 0.000192 34O 1f-1 -0.000116 0.000250 0.000029 -0.000019 0.000072 0.000090 34O 1f+2 0.000232 -0.000991 0.000051 0.000124 0.000118 -0.000151 34O 1f-2 -0.000299 0.000456 -0.000053 0.000028 -0.000396 0.000043 34O 1f+3 -0.000299 0.000487 -0.000082 0.000110 0.000381 0.000500 34O 1f-3 0.000430 0.000760 0.000155 -0.000265 0.000109 0.000188 35O 1s 0.000749 -0.000120 -0.004113 0.007341 -0.002398 -0.000189 35O 2s 0.001965 -0.000304 -0.009994 0.017911 -0.005896 -0.000355 35O 3s -0.005174 0.000687 0.017160 -0.031599 0.010873 -0.000808 35O 4s 0.002581 -0.000411 0.016190 -0.024864 0.008163 0.003767 35O 5s -0.011969 -0.000507 0.031792 -0.062163 0.011908 0.013205 35O 1pz -0.011259 0.054107 0.010306 -0.053155 0.064880 -0.014194 35O 1px -0.036240 0.035227 -0.003117 -0.006528 0.010053 -0.053665 35O 1py -0.080318 -0.081413 0.014145 -0.036396 0.043146 0.007212 35O 2pz -0.008669 0.045256 0.009457 -0.044969 0.053092 -0.012181 35O 2px -0.027919 0.029311 -0.002535 -0.004776 0.006429 -0.041795 35O 2py -0.066495 -0.069272 0.011987 -0.030220 0.035932 0.006963 35O 3pz 0.000520 0.030049 -0.001628 -0.014270 0.037246 -0.009306 35O 3px -0.017141 0.017378 -0.007761 0.004505 -0.002037 -0.022456 35O 3py -0.037294 -0.040882 0.002243 -0.009642 0.015074 0.008444 35O 1dz2 0.000665 -0.000002 -0.000193 0.000493 -0.000873 0.000666 35O 1dxz -0.000229 0.001098 -0.000221 -0.000262 0.000470 -0.000160 35O 1dyz 0.000360 0.000334 -0.000378 0.000383 -0.000236 0.000182 35O 1dx2y2 -0.000571 0.001482 0.000039 -0.000157 0.000563 -0.001237 35O 1dxy -0.001291 -0.001455 0.000048 -0.000282 0.000750 -0.000244 35O 2dz2 0.001246 -0.000453 -0.000240 0.000322 -0.003151 0.001814 35O 2dxz -0.000435 0.002630 0.000243 -0.000355 0.000609 -0.000666 35O 2dyz 0.001795 0.001467 -0.000476 0.000698 -0.002063 0.001405 35O 2dx2y2 -0.001315 0.003584 -0.000424 -0.000129 0.002077 -0.002253 35O 2dxy -0.002494 -0.004262 0.000314 -0.000353 0.001413 0.000213 35O 1f0 0.000300 -0.000419 0.000062 0.000235 -0.000007 0.000126 35O 1f+1 0.000368 0.000021 -0.000184 -0.000048 0.000056 0.000371 35O 1f-1 0.000105 0.000466 -0.000089 0.000005 0.000334 -0.000177 35O 1f+2 0.000068 0.000535 0.000051 -0.000132 -0.000156 -0.000215 35O 1f-2 -0.000314 0.000382 -0.000150 -0.000273 0.000293 0.000066 35O 1f+3 -0.000458 -0.001245 -0.000011 -0.000144 0.000088 0.000470 35O 1f-3 0.000478 0.000430 -0.000106 0.000165 -0.000171 0.000248 84 85 86 87 88 89 -0.32539 -0.31559 -0.31223 -0.31071 -0.30274 -0.30025 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.001415 -0.000017 -0.000086 -0.001470 0.003797 0.000204 0Cu 2s -0.004159 0.000042 0.000253 0.004452 -0.012135 -0.000669 0Cu 3s 0.011530 -0.000144 -0.000690 -0.011694 0.028858 0.001517 0Cu 4s 0.010429 0.000015 -0.000569 -0.011094 0.029629 0.001687 0Cu 5s -0.051009 -0.001116 0.002211 0.060732 -0.122569 -0.006712 0Cu 6s 0.002653 0.000531 0.000013 -0.011921 0.089981 0.007302 0Cu 1pz 0.001169 0.000030 -0.000539 0.001590 0.001370 0.000214 0Cu 1px -0.002170 -0.000008 -0.000461 -0.004293 -0.003044 -0.000332 0Cu 1py 0.012966 0.000086 -0.000128 -0.000882 0.004121 0.000312 0Cu 2pz -0.003243 -0.000076 0.001344 -0.004414 -0.003949 -0.000590 0Cu 2px 0.006068 0.000022 0.001222 0.011887 0.008912 0.000962 0Cu 2py -0.035827 -0.000237 0.000371 0.002265 -0.011379 -0.000863 0Cu 3pz -0.000242 -0.000056 0.001599 -0.000286 0.000924 -0.000091 0Cu 3px -0.000004 0.000008 0.000643 0.001027 -0.003255 -0.000260 0Cu 3py -0.004328 -0.000026 -0.000128 0.001902 -0.001689 -0.000104 0Cu 1dz2 0.079261 -0.311017 -0.055107 -0.029536 -0.068016 0.027736 0Cu 1dxz 0.001000 -0.144799 0.083673 -0.022770 -0.091667 -0.009929 0Cu 1dyz 0.148679 0.154770 0.023803 -0.038504 -0.017529 0.092998 0Cu 1dx2y2 0.060894 -0.224262 0.034992 0.021567 0.135738 0.023772 0Cu 1dxy -0.475891 -0.031501 0.004190 0.117204 0.034234 0.038252 0Cu 2dz2 0.044887 -0.175479 -0.030764 -0.016545 -0.038609 0.015247 0Cu 2dxz 0.000661 -0.081645 0.046669 -0.012745 -0.052008 -0.005579 0Cu 2dyz 0.083908 0.087308 0.013283 -0.021507 -0.009990 0.051358 0Cu 2dx2y2 0.034316 -0.126514 0.019502 0.012131 0.077024 0.013298 0Cu 2dxy -0.268801 -0.017739 0.002336 0.065421 0.019781 0.021176 0Cu 3dz2 0.026282 -0.098411 -0.019402 -0.009605 -0.022071 0.005791 0Cu 3dxz -0.000929 -0.045925 0.029569 -0.007196 -0.030306 -0.002753 0Cu 3dyz 0.051635 0.049173 0.008100 -0.013195 -0.004700 0.022147 0Cu 3dx2y2 0.022605 -0.071073 0.012331 0.006281 0.044897 0.006598 0Cu 3dxy -0.164893 -0.010085 0.001317 0.040405 0.010343 0.009232 0Cu 4pz 0.005429 0.000124 -0.007380 0.007408 -0.002396 0.000539 0Cu 4px -0.005660 -0.000017 -0.003953 -0.022786 0.014978 0.000790 0Cu 4py 0.077505 0.000331 0.000849 -0.009568 0.029130 0.001963 0Cu 4dz2 0.001383 -0.008933 -0.006519 0.000088 -0.001913 -0.001096 0Cu 4dxz -0.007498 -0.004041 0.009365 0.004458 -0.007233 -0.000193 0Cu 4dyz 0.007126 0.001880 0.001620 -0.002526 -0.001231 -0.002756 0Cu 4dx2y2 0.018412 -0.005428 0.004072 -0.007521 0.012760 0.000882 0Cu 4dxy -0.008737 -0.001285 -0.000120 0.010753 0.015198 -0.000297 0Cu 1f0 0.000389 0.000101 -0.000330 0.000107 -0.000475 0.000085 0Cu 1f+1 0.000012 -0.000088 -0.000486 0.000072 0.000408 -0.000077 0Cu 1f-1 0.000464 -0.000072 0.000120 0.000186 0.000129 0.000152 0Cu 1f+2 0.000096 -0.000059 0.000118 0.000348 0.000712 0.000157 0Cu 1f-2 0.000295 0.000032 0.000153 -0.000002 0.000293 -0.000271 0Cu 1f+3 -0.000178 0.000123 -0.000055 0.000350 0.000780 0.000076 0Cu 1f-3 -0.000177 0.000034 -0.000079 -0.000400 0.000374 0.000209 1Cu 1s 0.001669 0.000018 -0.000052 -0.001171 -0.006405 -0.000460 1Cu 2s -0.005235 -0.000073 0.000160 0.003588 0.020332 0.001462 1Cu 3s 0.012890 0.000114 -0.000415 -0.009247 -0.049050 -0.003516 1Cu 4s 0.012668 0.000294 -0.000375 -0.008482 -0.051748 -0.003757 1Cu 5s -0.065427 -0.002295 0.001417 0.041783 0.229228 0.017261 1Cu 6s 0.015954 0.001004 0.001278 -0.003423 -0.110591 -0.010121 1Cu 1pz 0.002260 -0.000049 0.014593 0.000595 -0.001527 -0.000406 1Cu 1px -0.006223 -0.000052 0.004793 -0.000989 0.005615 0.000470 1Cu 1py 0.004975 0.000120 -0.000202 0.015791 0.004079 0.000354 1Cu 2pz -0.006244 0.000130 -0.040186 -0.001634 0.004069 0.001110 1Cu 2px 0.017189 0.000141 -0.013191 0.002740 -0.015049 -0.001264 1Cu 2py -0.013816 -0.000334 0.000539 -0.043491 -0.011226 -0.000966 1Cu 3pz -0.000563 0.000055 -0.005583 -0.000288 0.001739 0.000239 1Cu 3px 0.001579 0.000025 -0.001919 0.000258 -0.005666 -0.000438 1Cu 3py -0.000744 -0.000033 0.000222 -0.006120 -0.001678 -0.000203 1Cu 1dz2 -0.004949 -0.303272 -0.250645 -0.058573 0.041150 -0.090014 1Cu 1dxz 0.009191 -0.141799 0.388645 0.006669 0.051285 0.008640 1Cu 1dyz -0.027436 0.146134 0.086704 -0.139960 0.025093 -0.258666 1Cu 1dx2y2 -0.024497 -0.220038 0.149535 -0.075812 -0.073096 -0.038405 1Cu 1dxy 0.084839 -0.023256 0.014081 0.439847 -0.014083 -0.104628 1Cu 2dz2 -0.002876 -0.171813 -0.142523 -0.033464 0.023944 -0.052858 1Cu 2dxz 0.005208 -0.080279 0.220871 0.003553 0.029695 0.005209 1Cu 2dyz -0.015721 0.082817 0.049268 -0.079482 0.014724 -0.151596 1Cu 2dx2y2 -0.013990 -0.124662 0.084972 -0.042746 -0.042363 -0.022419 1Cu 2dxy 0.048736 -0.013132 0.007968 0.249898 -0.008218 -0.061324 1Cu 3dz2 -0.002410 -0.098877 -0.092159 -0.020715 0.015795 -0.041094 1Cu 3dxz 0.002758 -0.046395 0.143063 0.003198 0.018937 0.004330 1Cu 3dyz -0.010354 0.047725 0.031253 -0.051498 0.010426 -0.114714 1Cu 3dx2y2 -0.008149 -0.072002 0.055077 -0.028741 -0.026856 -0.016850 1Cu 3dxy 0.031794 -0.007458 0.004921 0.161489 -0.004856 -0.046133 1Cu 4pz 0.011149 -0.000207 0.083178 0.003776 -0.015897 -0.003079 1Cu 4px -0.030426 -0.000476 0.027909 -0.002728 0.054644 0.004482 1Cu 4py 0.026950 0.000915 -0.002966 0.092554 0.026605 0.002440 1Cu 4dz2 -0.002128 -0.011984 -0.018072 -0.000530 0.005614 0.005224 1Cu 4dxz -0.002697 -0.005351 0.027244 0.008602 0.012677 0.002170 1Cu 4dyz -0.000832 0.002057 0.005340 -0.008032 -0.000638 0.011183 1Cu 4dx2y2 0.002435 -0.007301 0.010941 -0.018995 -0.021071 0.000571 1Cu 4dxy -0.004623 -0.001636 0.000840 0.018809 -0.008154 0.005246 1Cu 1f0 0.000183 -0.000075 -0.000094 0.000377 -0.000264 0.000235 1Cu 1f+1 0.000056 0.000076 0.000233 -0.000008 0.000313 -0.000340 1Cu 1f-1 0.000281 0.000075 0.000461 0.000450 0.000178 0.000417 1Cu 1f+2 0.000296 0.000057 -0.000630 -0.000047 0.000516 0.000287 1Cu 1f-2 0.000104 -0.000024 -0.000127 0.000397 0.000315 -0.000763 1Cu 1f+3 0.000208 -0.000114 0.000346 -0.000392 0.000524 0.000094 1Cu 1f-3 -0.000330 -0.000036 0.000018 0.000113 0.000217 0.000492 2C 1s 0.002811 -0.000052 0.002444 0.001671 -0.000044 0.003374 2C 2s 0.006245 -0.000118 0.005430 0.003688 -0.000106 0.007465 2C 3s -0.009335 0.000050 -0.008419 -0.005837 0.000214 -0.013121 2C 4s -0.020204 0.000827 -0.016101 -0.009758 0.000401 -0.013807 2C 5s 0.005764 0.020536 0.008095 -0.005738 -0.009315 -0.030446 2C 1pz -0.054140 0.016384 -0.043221 -0.034053 0.009340 -0.048248 2C 1px -0.022745 0.012582 0.022416 0.012059 -0.028630 0.009170 2C 1py -0.012500 -0.031915 -0.020945 -0.001403 -0.001626 -0.017925 2C 2pz -0.046970 0.013545 -0.037933 -0.029335 0.008742 -0.038574 2C 2px -0.019067 0.009910 0.017395 0.010031 -0.025438 0.008920 2C 2py -0.011368 -0.024856 -0.018641 -0.001119 -0.001794 -0.014427 2C 3pz -0.019417 0.010383 -0.014041 -0.008004 0.000796 -0.021764 2C 3px -0.005454 0.007635 0.007999 -0.005923 -0.005984 -0.000345 2C 3py -0.002847 -0.008297 -0.002075 -0.003316 -0.000525 -0.002956 2C 1dz2 -0.000877 -0.001713 -0.001144 -0.000113 0.000053 -0.001104 2C 1dxz 0.000306 -0.001835 -0.001684 -0.000398 0.000657 -0.000945 2C 1dyz -0.003123 0.001686 -0.000819 -0.000972 -0.000635 -0.001416 2C 1dx2y2 0.000426 0.000143 0.001269 0.000955 -0.000744 0.001138 2C 1dxy -0.000435 0.001070 -0.001690 -0.001908 0.001415 -0.001319 2C 2dz2 -0.000938 -0.002816 -0.000650 0.001019 -0.000009 -0.000190 2C 2dxz 0.000801 -0.001808 -0.003570 -0.001693 0.001481 -0.001216 2C 2dyz -0.003708 0.002210 -0.001454 -0.001129 -0.000152 -0.000104 2C 2dx2y2 0.001750 -0.001452 0.001055 0.001191 -0.000251 0.001312 2C 2dxy 0.000126 0.000524 -0.002554 -0.002181 0.001544 0.000049 2C 1f0 -0.000127 -0.000500 0.000274 0.000303 -0.000138 -0.000026 2C 1f+1 -0.000275 -0.000141 -0.000878 -0.000446 0.000297 -0.000413 2C 1f-1 -0.000570 -0.000066 -0.000322 -0.000008 -0.000038 -0.000082 2C 1f+2 0.000753 -0.000517 0.000149 0.000260 -0.000005 0.000316 2C 1f-2 0.000139 -0.000112 -0.000596 -0.000423 0.000283 -0.000135 2C 1f+3 -0.000084 0.000018 -0.000140 -0.000210 -0.000041 -0.000052 2C 1f-3 -0.000367 0.000324 0.000109 -0.000022 -0.000208 -0.000019 3C 1s -0.002419 0.000005 0.001770 -0.002762 -0.001575 -0.003627 3C 2s -0.005373 0.000007 0.003920 -0.006139 -0.003500 -0.008026 3C 3s 0.008131 0.000241 -0.005632 0.009269 0.005678 0.013568 3C 4s 0.016587 -0.001223 -0.013540 0.019369 0.009070 0.017118 3C 5s 0.009191 -0.019473 -0.003013 -0.008615 0.001237 0.038484 3C 1pz 0.026831 0.033540 -0.010378 0.033895 0.019763 0.028329 3C 1px 0.036555 0.006204 0.011543 -0.006899 -0.015315 -0.008186 3C 1py -0.031055 0.018928 0.034856 -0.041598 -0.023969 -0.049610 3C 2pz 0.023559 0.025860 -0.010091 0.029161 0.017065 0.024445 3C 2px 0.030831 0.004471 0.008750 -0.003976 -0.013992 -0.007055 3C 2py -0.028677 0.015486 0.031461 -0.037074 -0.020191 -0.040481 3C 3pz 0.007485 0.010111 -0.000612 0.009577 0.003634 0.007672 3C 3px 0.010964 -0.000473 -0.003664 -0.005214 -0.004976 -0.003793 3C 3py -0.013845 0.012185 0.011976 -0.013319 -0.009042 -0.025034 3C 1dz2 0.000134 -0.000840 0.000927 -0.001304 -0.001068 -0.001157 3C 1dxz 0.000006 0.000456 -0.001420 0.001700 0.001383 0.001707 3C 1dyz -0.001080 0.002127 0.001316 -0.000917 -0.000418 -0.001433 3C 1dx2y2 -0.002715 -0.002299 -0.000471 -0.000995 -0.000164 -0.000734 3C 1dxy -0.000936 0.000032 0.000930 -0.001402 -0.000656 -0.001286 3C 2dz2 0.000053 -0.002417 0.000473 -0.001467 -0.000742 0.000528 3C 2dxz 0.000075 -0.000752 -0.002329 0.002453 0.001253 0.001407 3C 2dyz -0.001984 0.002389 0.001621 -0.000915 -0.000091 -0.000216 3C 2dx2y2 -0.003936 -0.002297 -0.000446 -0.001160 -0.000421 -0.001311 3C 2dxy -0.000325 -0.000052 0.002487 -0.003557 -0.001071 -0.001241 3C 1f0 -0.000342 -0.000102 0.000106 -0.000123 0.000017 -0.000004 3C 1f+1 0.000047 -0.000364 -0.000067 -0.000168 -0.000103 -0.000042 3C 1f-1 -0.000027 0.000612 0.000038 0.000139 0.000085 -0.000003 3C 1f+2 -0.000423 -0.000050 -0.000117 -0.000050 -0.000033 -0.000055 3C 1f-2 -0.000148 0.000314 0.000696 -0.000679 -0.000384 -0.000530 3C 1f+3 0.000142 0.000133 -0.000486 0.000873 0.000323 0.000324 3C 1f-3 -0.000669 -0.000151 -0.000096 -0.000028 -0.000022 -0.000204 4C 1s 0.000845 0.000020 0.000336 0.001067 0.000745 0.003966 4C 2s 0.001909 0.000040 0.000803 0.002415 0.001644 0.008783 4C 3s -0.002664 -0.000088 -0.000765 -0.004707 -0.004258 -0.014414 4C 4s -0.002923 0.000471 -0.001881 -0.001367 0.002092 -0.026995 4C 5s -0.003679 -0.007749 -0.005005 0.007223 0.011382 -0.001766 4C 1pz 0.052464 -0.027896 0.025339 0.023597 0.014114 0.013365 4C 1px 0.020236 -0.018464 0.005303 0.013442 -0.044985 0.039547 4C 1py 0.008409 0.048647 0.031320 -0.000132 -0.016492 0.021791 4C 2pz 0.033336 -0.023251 0.012255 0.017113 0.012280 0.015299 4C 2px 0.011516 -0.015423 0.003146 0.009484 -0.028847 0.014462 4C 2py 0.001186 0.040776 0.020143 -0.001179 -0.009757 0.013875 4C 3pz 0.014512 0.001638 0.019653 0.006439 -0.007865 -0.000118 4C 3px 0.002699 -0.007555 -0.002047 0.002115 0.013691 -0.020327 4C 3py 0.003538 0.028274 0.010154 0.002519 -0.000039 -0.011079 4C 1dz2 -0.001935 -0.001857 -0.004986 -0.004427 0.004766 -0.007087 4C 1dxz -0.003389 -0.001399 0.000040 0.003569 -0.007451 0.002031 4C 1dyz -0.004322 0.000836 -0.003616 -0.000922 -0.000073 -0.003846 4C 1dx2y2 0.004644 -0.001793 0.002257 0.004923 -0.000508 0.005231 4C 1dxy 0.001242 0.000666 0.005621 0.000021 -0.005444 0.004890 4C 2dz2 -0.003599 -0.002565 -0.005535 -0.008673 0.006912 -0.009726 4C 2dxz -0.006506 -0.002448 0.000010 0.004704 -0.012497 -0.000598 4C 2dyz -0.004876 0.000688 -0.005077 0.000533 -0.000134 -0.006550 4C 2dx2y2 0.005870 -0.001780 0.003481 0.007946 -0.000280 0.008299 4C 2dxy 0.002858 0.001732 0.009748 -0.000918 -0.007299 0.004531 4C 1f0 -0.000179 0.000597 -0.001643 -0.002574 0.002490 -0.001890 4C 1f+1 -0.001871 0.000627 0.001228 0.001682 -0.002794 0.001663 4C 1f-1 -0.000098 -0.000179 -0.001121 -0.000088 0.001143 -0.000551 4C 1f+2 0.000292 -0.000077 0.001357 0.001350 -0.001047 0.000994 4C 1f-2 0.000086 -0.000584 0.002731 0.001831 -0.003407 0.002383 4C 1f+3 -0.000478 0.001028 0.002758 0.000421 -0.002052 0.001607 4C 1f-3 -0.000191 -0.000908 -0.000275 0.000033 0.000309 0.000005 5C 1s -0.000816 -0.000038 0.000165 -0.000168 -0.000954 -0.003843 5C 2s -0.001887 -0.000083 0.000405 -0.000423 -0.002127 -0.008532 5C 3s 0.003899 0.000375 -0.001008 -0.000064 0.003279 0.015266 5C 4s -0.002526 -0.001609 0.003357 0.000257 0.005317 0.018520 5C 5s -0.003119 0.006728 0.005845 0.006270 0.010315 -0.003206 5C 1pz -0.040912 -0.049999 0.000555 -0.030169 -0.002256 -0.002998 5C 1px -0.009646 -0.009478 0.007273 -0.018580 -0.041984 -0.051204 5C 1py 0.027196 -0.031793 -0.030480 0.028114 0.004910 0.018461 5C 2pz -0.028786 -0.042245 -0.002721 -0.017780 -0.000861 -0.007282 5C 2px -0.004749 -0.007662 0.004826 -0.011699 -0.029242 -0.023949 5C 2py 0.015121 -0.025962 -0.018497 0.012838 0.001005 0.016787 5C 3pz -0.004497 -0.029261 0.002406 -0.012435 -0.005594 -0.000092 5C 3px -0.003457 -0.007976 0.001663 -0.002625 0.013769 0.026124 5C 3py 0.005741 0.000345 -0.009440 0.018419 0.006437 -0.003945 5C 1dz2 -0.001168 -0.001779 -0.000644 0.002964 0.002422 0.003666 5C 1dxz 0.004652 -0.001225 -0.003582 -0.000797 -0.001100 0.000846 5C 1dyz -0.000097 0.001181 0.002964 -0.003060 -0.003696 -0.005462 5C 1dx2y2 -0.003477 -0.001756 0.004188 -0.007200 -0.006558 -0.010133 5C 1dxy -0.005034 -0.000489 -0.003043 -0.001501 0.004276 0.002583 5C 2dz2 0.000515 -0.001574 0.000175 0.006739 0.004601 0.004876 5C 2dxz 0.007880 -0.000875 -0.005894 -0.001463 -0.001455 0.003799 5C 2dyz 0.000805 0.001725 0.002748 -0.003881 -0.006075 -0.007086 5C 2dx2y2 -0.004025 -0.003099 0.006828 -0.009752 -0.010415 -0.014349 5C 2dxy -0.006768 -0.001257 -0.006501 -0.002333 0.007307 0.001052 5C 1f0 -0.000075 0.000592 0.000109 0.001430 0.000574 0.000792 5C 1f+1 0.001225 0.000993 -0.000340 0.000105 0.000381 0.000130 5C 1f-1 0.000854 0.000006 0.000361 -0.001256 -0.001266 -0.001202 5C 1f+2 0.001173 -0.000950 0.001158 -0.002437 -0.002347 -0.002396 5C 1f-2 -0.001406 0.000001 -0.000044 0.000620 0.001360 0.001159 5C 1f+3 0.001629 -0.000087 0.001827 -0.000636 -0.001877 -0.002023 5C 1f-3 0.001356 0.000889 0.002822 -0.002221 -0.002773 -0.003048 6C 1s 0.001035 -0.000062 -0.000210 0.001258 0.001450 -0.003783 6C 2s 0.002361 -0.000133 -0.000507 0.002839 0.003222 -0.008375 6C 3s -0.003589 0.000494 0.000499 -0.005707 -0.006610 0.014279 6C 4s -0.002211 -0.001450 0.000255 -0.000195 -0.003431 0.021688 6C 5s -0.007534 0.006504 0.001108 -0.000373 0.011523 0.003400 6C 1pz -0.049752 0.048860 0.003648 -0.027044 0.008329 0.027409 6C 1px -0.019198 0.008727 0.005020 -0.004933 -0.042955 -0.031239 6C 1py 0.040789 0.032713 -0.032493 0.018810 -0.010099 -0.032357 6C 2pz -0.031656 0.041456 -0.000098 -0.019485 0.003441 0.016290 6C 2px -0.012212 0.007489 0.001009 -0.002831 -0.030310 -0.007843 6C 2py 0.020221 0.026457 -0.019706 0.010983 -0.004001 -0.021520 6C 3pz -0.014312 0.027910 0.008412 -0.002516 -0.001522 -0.012018 6C 3px -0.004092 0.009535 0.006576 -0.005105 0.018313 0.018403 6C 3py 0.019425 0.000474 -0.016486 0.007015 -0.003232 0.008852 6C 1dz2 -0.001208 -0.002437 0.001877 0.002285 -0.002711 -0.001005 6C 1dxz -0.002819 -0.000174 0.001052 -0.006622 0.003463 0.007210 6C 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-0.017673 33O 2pz -0.034904 0.022430 -0.020045 0.018470 0.000017 0.023929 33O 2px -0.035169 0.013512 0.034892 0.049180 0.091098 -0.064398 33O 2py -0.045294 -0.036294 0.051550 -0.039408 0.044591 -0.015072 33O 3pz -0.015966 0.014821 -0.012674 0.017414 -0.003985 0.017022 33O 3px -0.028056 0.009985 0.017887 0.028801 0.057095 -0.047597 33O 3py -0.028665 -0.023024 0.035143 -0.028773 0.026821 -0.012125 33O 1dz2 0.000002 0.001134 0.000136 0.000697 0.000324 -0.000077 33O 1dxz 0.000720 -0.000106 0.000684 0.000388 0.001372 -0.001299 33O 1dyz -0.000130 -0.000875 0.000471 -0.000358 -0.000119 -0.000006 33O 1dx2y2 0.000190 -0.000044 -0.000575 -0.000878 -0.001179 0.000949 33O 1dxy 0.000804 0.001010 -0.000803 0.000585 -0.000210 -0.000033 33O 2dz2 0.000539 0.003419 0.000099 0.001440 0.000186 0.000262 33O 2dxz 0.002313 -0.000497 0.000823 -0.000028 0.001392 -0.001843 33O 2dyz 0.001339 -0.002747 0.001913 -0.000153 -0.000814 0.000421 33O 2dx2y2 -0.000547 -0.000269 0.000045 -0.001292 -0.001323 0.001269 33O 2dxy 0.002648 0.003258 -0.001458 0.002121 -0.000901 0.000457 33O 1f0 0.000068 -0.000016 -0.000121 0.000559 0.000236 -0.000079 33O 1f+1 -0.000418 -0.000666 0.000506 -0.000121 0.000510 -0.000632 33O 1f-1 -0.000574 -0.000179 0.000203 0.000035 0.000494 -0.000257 33O 1f+2 0.000225 -0.000170 -0.000390 -0.000203 -0.000771 0.000553 33O 1f-2 -0.000066 0.000512 -0.000294 0.000437 0.000158 -0.000262 33O 1f+3 -0.000111 -0.000048 -0.000107 -0.000040 -0.000116 0.000007 33O 1f-3 0.000160 0.000618 0.000001 0.000499 0.000357 -0.000320 34O 1s -0.001582 0.000047 0.001552 -0.003061 0.005032 0.007719 34O 2s -0.003940 0.000110 0.003774 -0.007408 0.012078 0.018606 34O 3s 0.008012 -0.000163 -0.006529 0.012228 -0.018516 -0.029251 34O 4s 0.003993 -0.000364 -0.006432 0.014688 -0.027159 -0.042615 34O 5s 0.001613 0.004419 -0.013478 0.019188 -0.055845 -0.027541 34O 1pz -0.009324 0.025146 -0.022295 0.097517 -0.075591 -0.108747 34O 1px 0.031560 0.003638 0.017944 -0.023682 0.084143 0.071303 34O 1py -0.046612 0.015723 0.095580 -0.083832 0.062334 0.129247 34O 2pz -0.007026 0.021419 -0.019049 0.081611 -0.064019 -0.091204 34O 2px 0.023784 0.003495 0.014849 -0.019906 0.064932 0.059544 34O 2py -0.039228 0.013026 0.080376 -0.070351 0.054441 0.108172 34O 3pz -0.007015 0.012403 -0.011662 0.052622 -0.037138 -0.061773 34O 3px 0.005656 0.003392 0.014171 -0.018772 0.047436 0.053324 34O 3py -0.024151 0.009760 0.049570 -0.044182 0.027506 0.070543 34O 1dz2 -0.000514 0.000308 -0.000078 -0.000479 -0.000726 -0.000598 34O 1dxz -0.000667 0.001170 -0.000257 0.000781 -0.000646 -0.000664 34O 1dyz 0.000457 -0.000398 -0.000380 0.000639 -0.000262 -0.000664 34O 1dx2y2 0.000856 0.000584 -0.000475 0.000131 0.001120 0.000944 34O 1dxy -0.000494 0.000656 0.001106 -0.000862 -0.000090 0.000298 34O 2dz2 -0.000138 0.000689 0.000164 -0.000995 -0.000495 -0.001676 34O 2dxz -0.001503 0.003765 -0.000031 0.001240 -0.001497 -0.001948 34O 2dyz 0.002661 -0.001160 -0.002248 0.002839 -0.001201 -0.003702 34O 2dx2y2 0.002136 0.001880 -0.002694 0.002411 0.000351 0.000748 34O 2dxy -0.001035 0.002124 0.001945 -0.001222 0.000291 0.000564 34O 1f0 0.000128 -0.000456 0.000172 -0.000367 0.000249 0.000798 34O 1f+1 -0.000193 -0.000299 0.000019 0.000226 -0.000410 -0.000457 34O 1f-1 -0.000047 0.000296 -0.000104 -0.000173 0.000046 0.000034 34O 1f+2 -0.000491 0.000421 0.000320 -0.000257 -0.000021 0.000217 34O 1f-2 0.000237 -0.000068 0.000139 -0.000540 0.000536 0.000958 34O 1f+3 -0.000102 -0.000134 -0.000182 0.000367 -0.000520 -0.001160 34O 1f-3 0.000310 -0.000535 0.000100 -0.000120 0.000417 0.000070 35O 1s -0.000930 -0.000098 0.001831 0.001488 0.006955 -0.006944 35O 2s -0.002177 -0.000236 0.004478 0.003670 0.016806 -0.016756 35O 3s 0.002550 0.000377 -0.008124 -0.007153 -0.027161 0.026580 35O 4s 0.006444 0.000427 -0.006462 -0.002836 -0.034437 0.038041 35O 5s 0.019534 -0.002013 -0.013790 -0.019310 -0.058957 0.014914 35O 1pz 0.034130 0.017970 -0.085086 -0.088755 -0.116813 0.133701 35O 1px -0.030061 0.011335 0.037789 0.002045 0.101852 -0.084446 35O 1py -0.039576 -0.029633 -0.068992 -0.002636 -0.051996 0.052312 35O 2pz 0.028497 0.014975 -0.071665 -0.075102 -0.099718 0.111442 35O 2px -0.022390 0.009492 0.032083 0.002021 0.081998 -0.071812 35O 2py -0.032072 -0.025276 -0.058013 -0.002536 -0.046159 0.043381 35O 3pz 0.020107 0.010852 -0.045162 -0.043596 -0.056191 0.075282 35O 3px -0.010325 0.004654 0.025014 0.005235 0.061186 -0.062739 35O 3py -0.022530 -0.016205 -0.033204 0.001753 -0.023646 0.023222 35O 1dz2 0.000578 0.000491 0.000384 0.000821 -0.000295 0.000183 35O 1dxz 0.000529 0.000792 -0.001109 -0.000931 -0.000536 0.000646 35O 1dyz 0.000154 -0.000041 0.000114 -0.000202 0.000132 -0.000231 35O 1dx2y2 -0.000121 0.001102 0.000114 -0.000112 0.001274 -0.000960 35O 1dxy -0.000914 -0.000768 -0.001079 -0.000333 0.000272 -0.000357 35O 2dz2 0.000957 0.001409 0.002581 0.002452 0.000887 -0.000563 35O 2dxz 0.001367 0.002401 -0.002070 -0.002135 -0.001763 0.002273 35O 2dyz 0.001240 0.000101 0.002202 0.000788 0.002213 -0.002719 35O 2dx2y2 0.000480 0.003318 -0.000947 -0.000922 0.001719 -0.002342 35O 2dxy -0.001582 -0.002545 -0.002485 -0.000995 -0.000227 -0.001198 35O 1f0 -0.000171 -0.000558 0.000015 -0.000123 -0.000037 -0.000110 35O 1f+1 0.000387 -0.000147 -0.000026 -0.000004 -0.000635 0.000816 35O 1f-1 0.000218 0.000162 -0.000344 -0.000240 -0.000473 0.000937 35O 1f+2 0.000102 0.000013 0.000272 -0.000102 0.000385 -0.000392 35O 1f-2 0.000129 0.000097 -0.000088 -0.000049 -0.000351 0.000644 35O 1f+3 -0.000413 -0.000640 -0.000012 0.000125 -0.000415 0.000493 35O 1f-3 0.000391 0.000380 -0.000005 0.000138 -0.000381 0.000458 90 91 92 93 94 95 -0.29444 -0.29332 -0.28950 -0.28221 -0.28070 -0.27666 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.003432 -0.000458 0.003516 0.000047 0.000538 -0.000037 0Cu 2s 0.010464 0.001402 -0.010721 -0.000141 -0.001666 0.000119 0Cu 3s -0.027226 -0.003626 0.027926 0.000381 0.004206 -0.000288 0Cu 4s -0.027322 -0.003734 0.028750 0.000319 0.004243 -0.000335 0Cu 5s 0.141433 0.020951 -0.148889 -0.000778 -0.019391 0.001630 0Cu 6s -0.040702 -0.006040 0.038769 0.000868 0.021157 0.000370 0Cu 1pz 0.003790 0.008224 -0.004501 -0.021162 -0.000829 0.000251 0Cu 1px -0.013016 0.000799 0.014617 -0.007145 0.002418 -0.000041 0Cu 1py 0.004752 0.000154 0.005687 0.000235 -0.021518 0.000938 0Cu 2pz -0.010458 -0.022753 0.012516 0.059483 0.002305 -0.000699 0Cu 2px 0.035997 -0.002208 -0.040548 0.020094 -0.006727 0.000111 0Cu 2py -0.013155 -0.000473 -0.015748 -0.000645 0.060535 -0.002637 0Cu 3pz -0.001457 -0.003164 0.000830 -0.000177 0.000242 -0.000043 0Cu 3px 0.004251 -0.000463 -0.003720 -0.000188 -0.000718 0.000058 0Cu 3py -0.001976 0.000394 -0.001866 -0.000117 -0.000670 0.000013 0Cu 1dz2 -0.072912 -0.084317 0.089021 0.134896 0.003972 -0.220118 0Cu 1dxz -0.093730 0.107422 0.160963 -0.219840 -0.033597 -0.099963 0Cu 1dyz -0.052178 0.025732 -0.011126 -0.046907 0.085979 0.107607 0Cu 1dx2y2 0.121354 0.070721 -0.229265 -0.080896 0.090053 -0.158380 0Cu 1dxy 0.149515 0.007269 0.040287 -0.014733 -0.255405 -0.010233 0Cu 2dz2 -0.040538 -0.047673 0.049296 0.075728 0.002267 -0.123069 0Cu 2dxz -0.052004 0.061044 0.089611 -0.123501 -0.018881 -0.055916 0Cu 2dyz -0.029408 0.014676 -0.006430 -0.026477 0.048242 0.060204 0Cu 2dx2y2 0.067013 0.039819 -0.127592 -0.045468 0.050613 -0.088563 0Cu 2dxy 0.084407 0.004103 0.023278 -0.008267 -0.143364 -0.005698 0Cu 3dz2 -0.023846 -0.025500 0.029446 0.041293 0.000987 -0.063559 0Cu 3dxz -0.031077 0.031589 0.052085 -0.066963 -0.010230 -0.028472 0Cu 3dyz -0.015820 0.007403 -0.003091 -0.014024 0.026006 0.030360 0Cu 3dx2y2 0.040934 0.021776 -0.074611 -0.024498 0.027519 -0.045673 0Cu 3dxy 0.044774 0.002167 0.011567 -0.004689 -0.077831 -0.003057 0Cu 4pz 0.022705 0.049586 -0.017755 -0.080019 -0.005031 0.001065 0Cu 4px -0.069163 0.006528 0.069290 -0.026214 0.015899 -0.000840 0Cu 4py 0.030113 -0.004054 0.029666 0.002064 -0.076490 0.003646 0Cu 4dz2 0.006711 -0.001934 -0.003621 -0.002064 0.000815 0.015563 0Cu 4dxz 0.007368 0.011816 -0.005245 0.003757 -0.002897 0.005634 0Cu 4dyz -0.005425 0.011455 0.000248 0.001112 -0.002378 0.003143 0Cu 4dx2y2 -0.015119 0.000621 0.008342 0.000464 0.002815 0.007847 0Cu 4dxy 0.014687 0.005173 -0.009133 0.001838 0.012125 0.004432 0Cu 1f0 -0.000676 0.000557 0.000007 0.000473 -0.000880 0.000136 0Cu 1f+1 0.000052 0.000451 -0.000240 -0.000096 -0.000065 -0.000076 0Cu 1f-1 -0.000520 -0.000627 -0.000518 -0.001043 -0.001099 -0.000007 0Cu 1f+2 -0.000063 0.000562 -0.000610 0.001200 -0.000242 -0.000057 0Cu 1f-2 -0.000243 -0.000064 -0.000373 0.000096 -0.000945 0.000121 0Cu 1f+3 0.000280 -0.000249 -0.000520 -0.000592 0.000559 0.000105 0Cu 1f-3 0.000457 0.000149 0.000055 0.000098 -0.000153 0.000026 1Cu 1s -0.001312 -0.000177 0.001851 -0.000108 -0.000980 0.000054 1Cu 2s 0.004011 0.000552 -0.005753 0.000335 0.003070 -0.000170 1Cu 3s -0.010395 -0.001389 0.014493 -0.000842 -0.007610 0.000419 1Cu 4s -0.009582 -0.001404 0.014291 -0.000829 -0.007767 0.000450 1Cu 5s 0.054764 0.009661 -0.075012 0.003762 0.030936 -0.001654 1Cu 6s 0.007891 0.000416 -0.002943 -0.000536 -0.015551 -0.000837 1Cu 1pz -0.003021 -0.001536 0.004491 -0.014924 -0.000890 0.000140 1Cu 1px 0.009809 0.001078 -0.012820 -0.004792 0.002694 -0.000104 1Cu 1py -0.000755 -0.000436 -0.000575 0.000060 -0.014082 0.000563 1Cu 2pz 0.008379 0.004045 -0.012531 0.041669 0.002439 -0.000386 1Cu 2px -0.027248 -0.003075 0.035690 0.013398 -0.007424 0.000283 1Cu 2py 0.001895 0.001238 0.001510 -0.000145 0.039381 -0.001573 1Cu 3pz 0.000713 0.002506 -0.000357 0.001580 0.000515 -0.000055 1Cu 3px -0.001900 0.000576 0.001874 0.000333 -0.001187 0.000075 1Cu 3py 0.002206 -0.000191 0.000927 -0.000202 0.000912 -0.000049 1Cu 1dz2 -0.068191 -0.090288 0.064634 -0.095270 -0.007903 0.251668 1Cu 1dxz -0.086519 0.120013 0.142319 0.152577 0.013602 0.118941 1Cu 1dyz -0.049827 0.036642 -0.022845 0.032706 -0.063866 -0.126013 1Cu 1dx2y2 0.107385 0.074170 -0.201118 0.061503 -0.033852 0.178972 1Cu 1dxy 0.147131 0.003209 0.072691 0.010293 0.180412 0.020157 1Cu 2dz2 -0.038746 -0.051553 0.036463 -0.054118 -0.004554 0.141298 1Cu 2dxz -0.049089 0.068658 0.080604 0.086694 0.007766 0.066840 1Cu 2dyz -0.028482 0.021055 -0.013025 0.018673 -0.036226 -0.070976 1Cu 2dx2y2 0.060746 0.042297 -0.113950 0.034932 -0.019344 0.100519 1Cu 2dxy 0.084212 0.001916 0.041465 0.005821 0.102415 0.011258 1Cu 3dz2 -0.024168 -0.030008 0.023069 -0.031924 -0.002952 0.074750 1Cu 3dxz -0.030920 0.039437 0.049778 0.050673 0.003989 0.035129 1Cu 3dyz -0.016614 0.012344 -0.007780 0.010542 -0.021269 -0.037319 1Cu 3dx2y2 0.038927 0.025118 -0.070650 0.020411 -0.011297 0.053130 1Cu 3dxy 0.048597 0.001033 0.024011 0.003572 0.059981 0.005974 1Cu 4pz -0.015121 -0.019026 0.014952 -0.061286 -0.006929 0.000650 1Cu 4px 0.042292 0.000281 -0.051516 -0.018784 0.016389 -0.000943 1Cu 4py -0.014831 0.001646 -0.005143 0.002580 -0.052335 0.002327 1Cu 4dz2 0.005268 -0.004694 -0.002367 -0.002993 -0.000719 -0.014062 1Cu 4dxz 0.003540 0.014831 -0.000771 0.007587 0.002641 -0.004771 1Cu 4dyz -0.005916 0.011330 -0.001235 0.006947 -0.002196 -0.003518 1Cu 4dx2y2 -0.009839 0.002645 0.001632 0.002964 -0.005095 -0.007067 1Cu 4dxy 0.016980 0.004861 -0.003842 0.001371 0.003949 -0.004847 1Cu 1f0 0.000958 -0.000686 0.000027 0.000139 -0.000362 0.000127 1Cu 1f+1 -0.000153 -0.000476 0.000347 -0.000177 -0.000028 -0.000088 1Cu 1f-1 0.000653 0.000861 0.000759 -0.000466 -0.000459 -0.000031 1Cu 1f+2 -0.000049 -0.000860 0.000796 0.000592 -0.000051 -0.000059 1Cu 1f-2 0.000301 0.000061 0.000588 0.000076 -0.000458 0.000097 1Cu 1f+3 -0.000556 0.000357 0.000621 -0.000288 0.000337 0.000122 1Cu 1f-3 -0.000603 -0.000198 0.000067 0.000023 -0.000212 0.000034 2C 1s -0.000276 0.001022 0.001911 -0.006942 -0.004991 0.000371 2C 2s -0.000641 0.002260 0.004286 -0.015387 -0.011060 0.000824 2C 3s 0.000552 -0.003973 -0.006704 0.027213 0.019430 -0.001355 2C 4s 0.005265 -0.004268 -0.013664 0.029651 0.021587 -0.002098 2C 5s -0.021198 -0.005996 0.023626 -0.027633 -0.021194 -0.002247 2C 1pz 0.000671 -0.010418 -0.026999 0.068539 0.054482 -0.006029 2C 1px 0.010027 -0.001525 -0.004629 0.026034 0.022307 0.000488 2C 1py 0.009458 -0.009557 -0.012307 0.047657 0.023037 0.000947 2C 2pz 0.002494 -0.009195 -0.024922 0.053490 0.043634 -0.004024 2C 2px 0.008181 0.000753 -0.004792 0.021447 0.017781 -0.002226 2C 2py 0.008070 -0.007039 -0.011180 0.038047 0.017973 -0.000290 2C 3pz -0.011360 0.000039 -0.010623 0.013278 0.004955 -0.012914 2C 3px 0.025464 -0.007441 0.015499 0.012442 0.016217 0.026137 2C 3py 0.010611 -0.005502 0.001580 -0.008600 -0.001710 0.009184 2C 1dz2 0.000696 -0.000303 -0.000476 0.002765 0.001280 0.000142 2C 1dxz -0.000340 -0.000750 -0.000517 0.001085 -0.000016 -0.000071 2C 1dyz 0.000045 -0.000119 -0.001282 0.002824 0.002612 -0.000500 2C 1dx2y2 -0.000155 0.000454 0.000213 -0.001007 -0.000779 -0.000206 2C 1dxy -0.000284 -0.000835 -0.000118 -0.000742 0.000150 0.000365 2C 2dz2 0.001142 -0.001332 -0.001327 0.001725 -0.000566 0.000096 2C 2dxz 0.000341 0.000878 0.000211 0.000986 -0.000334 0.000383 2C 2dyz 0.000774 0.000716 -0.002525 0.000130 0.001435 -0.000754 2C 2dx2y2 -0.000125 0.000970 0.000718 -0.000954 -0.002089 -0.000292 2C 2dxy 0.000362 -0.000360 0.000507 -0.001313 -0.000208 0.001341 2C 1f0 0.000498 -0.000173 -0.000007 0.000425 0.000132 0.000129 2C 1f+1 -0.000175 -0.000025 -0.000431 0.000411 0.000210 -0.000107 2C 1f-1 0.000127 0.000088 -0.000506 0.000472 0.000270 -0.000119 2C 1f+2 -0.000245 0.000064 0.000327 -0.000431 -0.000569 0.000038 2C 1f-2 0.000074 -0.000212 0.000029 -0.000265 -0.000173 0.000127 2C 1f+3 0.000216 -0.000277 0.000077 0.000058 0.000133 0.000158 2C 1f-3 0.000144 -0.000057 -0.000158 0.000264 0.000333 -0.000009 3C 1s -0.001682 0.000908 0.000313 -0.005122 0.006641 -0.000320 3C 2s -0.003751 0.001997 0.000730 -0.011333 0.014705 -0.000706 3C 3s 0.005660 -0.003170 -0.000703 0.020086 -0.026238 0.001229 3C 4s 0.013006 -0.005342 -0.005636 0.020715 -0.026981 0.001392 3C 5s -0.024702 0.013278 0.013432 -0.009493 0.033259 0.001038 3C 1pz 0.009184 -0.006805 -0.000527 0.014769 -0.034477 0.002408 3C 1px 0.016696 0.005377 -0.012490 0.025050 -0.037824 -0.000723 3C 1py -0.021111 0.012871 0.004689 -0.058821 0.065402 -0.003569 3C 2pz 0.009091 -0.004966 -0.000252 0.011334 -0.026853 0.000203 3C 2px 0.012770 0.003188 -0.012781 0.020095 -0.031324 0.002325 3C 2py -0.019650 0.010460 0.005857 -0.046270 0.050956 -0.002499 3C 3pz -0.003229 -0.013261 -0.007228 -0.006545 0.009159 0.012963 3C 3px 0.007163 0.031829 -0.000153 0.006966 0.000073 -0.024206 3C 3py -0.005683 0.003991 0.000051 -0.014001 0.013145 -0.002971 3C 1dz2 -0.000211 0.000031 -0.000702 0.000292 -0.000172 0.000319 3C 1dxz 0.000484 -0.000089 0.000881 0.000376 -0.000383 -0.000394 3C 1dyz -0.000619 0.000329 0.000578 -0.002532 0.002042 -0.000193 3C 1dx2y2 -0.000719 -0.000159 0.000695 -0.001323 0.003211 -0.000116 3C 1dxy -0.000721 0.000949 -0.000112 -0.001104 0.001410 -0.000302 3C 2dz2 -0.000142 -0.000713 -0.000776 0.002293 -0.000938 0.000973 3C 2dxz 0.000661 0.000346 0.000733 0.001270 -0.000108 -0.001137 3C 2dyz -0.002355 0.000721 0.001456 -0.001551 0.000285 -0.000283 3C 2dx2y2 -0.002168 0.000243 0.000969 -0.000537 0.002975 -0.000285 3C 2dxy 0.000926 0.000263 0.001155 -0.000003 0.000286 -0.000211 3C 1f0 -0.000328 -0.000196 0.000027 -0.000089 0.000130 0.000107 3C 1f+1 0.000242 0.000199 -0.000034 0.000261 -0.000063 -0.000070 3C 1f-1 -0.000008 0.000174 0.000210 -0.000393 0.000209 -0.000110 3C 1f+2 -0.000173 0.000049 0.000347 -0.000083 0.000231 -0.000079 3C 1f-2 -0.000340 0.000022 -0.000024 -0.000401 0.000209 0.000057 3C 1f+3 0.000140 -0.000463 -0.000170 0.000083 -0.000246 0.000107 3C 1f-3 -0.000396 -0.000152 0.000306 -0.000505 0.000778 0.000004 4C 1s 0.002326 0.001007 -0.002110 -0.007140 -0.004751 0.000260 4C 2s 0.005134 0.002259 -0.004671 -0.015843 -0.010539 0.000565 4C 3s -0.011270 -0.003658 0.010583 0.029668 0.019749 -0.001401 4C 4s -0.003163 -0.008096 0.003770 0.028145 0.018279 0.001354 4C 5s 0.019737 -0.011798 -0.020527 0.034142 0.012304 0.000255 4C 1pz -0.004794 0.011367 0.031135 -0.032314 -0.038012 0.005011 4C 1px -0.009654 -0.022802 -0.003712 0.004795 -0.009022 0.001390 4C 1py -0.014528 0.005057 0.011518 -0.037303 -0.001228 -0.003099 4C 2pz 0.002606 0.006870 0.015088 -0.026911 -0.031125 0.004646 4C 2px -0.004094 -0.013678 -0.004671 0.001673 -0.011007 0.000609 4C 2py -0.006121 0.004414 0.002578 -0.033230 -0.002253 -0.002372 4C 3pz -0.000120 0.000832 0.028960 -0.053492 -0.043020 0.008475 4C 3px -0.022144 -0.012665 -0.012751 -0.025841 -0.024810 -0.018089 4C 3py -0.012888 -0.002314 0.010601 -0.032628 -0.030639 -0.006724 4C 1dz2 0.003289 -0.003439 0.000496 0.006240 0.004788 0.002619 4C 1dxz -0.003647 0.001768 -0.005269 0.010361 0.004724 -0.004459 4C 1dyz -0.003800 0.002494 -0.004413 0.007634 0.004600 -0.003924 4C 1dx2y2 -0.005322 0.005847 -0.000662 -0.008228 -0.008449 -0.004018 4C 1dxy 0.008158 -0.007692 0.004909 -0.001261 0.001768 0.007056 4C 2dz2 0.003723 -0.006799 0.001652 0.009934 0.009895 0.004886 4C 2dxz -0.007005 0.005477 -0.006207 0.017576 0.008800 -0.008426 4C 2dyz -0.007114 0.004206 -0.005359 0.011755 0.005238 -0.007277 4C 2dx2y2 -0.007518 0.010315 -0.003353 -0.016884 -0.015066 -0.008222 4C 2dxy 0.015948 -0.012146 0.008179 -0.004597 0.001083 0.014437 4C 1f0 0.001153 -0.001290 0.000694 -0.001175 0.000024 0.001354 4C 1f+1 -0.000882 0.001336 -0.001578 0.001486 0.000789 -0.001488 4C 1f-1 -0.000963 0.001105 -0.000759 -0.000571 -0.000728 -0.000919 4C 1f+2 -0.000736 0.000815 0.000030 0.000599 0.000023 -0.000687 4C 1f-2 0.001739 -0.001186 0.000434 0.001185 0.000649 0.000960 4C 1f+3 0.002291 -0.001520 0.001112 0.000305 0.001254 0.001648 4C 1f-3 0.000994 -0.000406 0.000045 0.000558 0.000189 0.000520 5C 1s 0.001282 0.000956 -0.002965 -0.005233 0.006849 -0.000251 5C 2s 0.002859 0.002155 -0.006569 -0.011585 0.015205 -0.000572 5C 3s -0.007141 -0.004951 0.014612 0.021215 -0.028204 0.000995 5C 4s -0.000024 0.001858 0.003259 0.022119 -0.029050 0.001387 5C 5s 0.022077 0.006853 -0.022112 0.010596 -0.036697 0.001635 5C 1pz -0.024114 0.003276 0.004095 0.000171 0.037201 0.001021 5C 1px 0.017707 -0.014252 0.007804 -0.002264 0.005185 0.000412 5C 1py 0.025499 -0.012457 -0.014073 0.040788 -0.028670 0.003441 5C 2pz -0.012662 0.002014 -0.002283 0.000602 0.030574 0.000772 5C 2px 0.010970 -0.008456 0.003258 -0.006681 0.009743 0.001501 5C 2py 0.010199 -0.010262 -0.002590 0.033626 -0.022859 0.003301 5C 3pz -0.011118 0.018761 -0.002276 -0.013956 0.025124 -0.004962 5C 3px 0.000433 -0.018093 0.015751 -0.024819 0.035301 0.014336 5C 3py 0.019746 -0.021051 0.001255 0.036724 -0.057544 0.003134 5C 1dz2 -0.003716 -0.006036 -0.002499 0.000951 -0.001527 0.004038 5C 1dxz 0.008751 0.008527 0.003913 0.008374 -0.007341 -0.006391 5C 1dyz 0.000229 0.000286 -0.000861 -0.002959 0.002416 0.000115 5C 1dx2y2 -0.000738 0.001472 -0.000602 -0.006440 0.009007 -0.000525 5C 1dxy -0.000098 0.008903 0.005946 -0.005232 0.010638 -0.005970 5C 2dz2 -0.006018 -0.011417 -0.002485 0.002324 -0.005799 0.008058 5C 2dxz 0.013017 0.014886 0.007846 0.013739 -0.013375 -0.012599 5C 2dyz -0.000208 -0.000169 -0.001815 -0.003264 0.003234 0.000277 5C 2dx2y2 -0.000442 0.004333 -0.004460 -0.014407 0.016778 -0.000990 5C 2dxy 0.003932 0.014590 0.009594 -0.008190 0.016435 -0.011947 5C 1f0 -0.001106 -0.002086 -0.000542 -0.000468 -0.000193 0.001321 5C 1f+1 0.001301 0.001857 0.000629 0.000281 -0.000457 -0.001269 5C 1f-1 0.001244 0.001267 0.000147 0.000626 -0.000814 -0.000806 5C 1f+2 0.001247 0.001123 -0.000478 0.001576 -0.001538 -0.000550 5C 1f-2 -0.001788 -0.001121 0.000142 -0.000612 0.000573 0.000819 5C 1f+3 -0.000106 -0.001973 -0.002370 0.000574 -0.001644 0.001601 5C 1f-3 0.000245 -0.000246 -0.001188 0.000253 -0.001735 0.000594 6C 1s 0.002522 -0.000230 -0.002121 0.005260 -0.006622 0.000184 6C 2s 0.005612 -0.000484 -0.004674 0.011663 -0.014712 0.000424 6C 3s -0.012046 -0.000188 0.010965 -0.021851 0.027568 -0.000755 6C 4s -0.004871 0.006108 0.001061 -0.019824 0.026107 -0.000894 6C 5s 0.016866 0.006240 -0.028682 -0.005711 0.036456 -0.003143 6C 1pz 0.006553 -0.006690 -0.016357 0.003561 0.032943 -0.005294 6C 1px -0.012798 0.020446 -0.020545 -0.012840 0.021803 -0.001292 6C 1py -0.014084 -0.009989 0.020788 0.038090 -0.028477 -0.001915 6C 2pz -0.000303 -0.005892 -0.007095 0.001361 0.029030 -0.004769 6C 2px -0.008387 0.012160 -0.011828 -0.009467 0.015108 0.000358 6C 2py -0.002918 -0.006081 0.005777 0.032864 -0.022954 -0.001357 6C 3pz 0.006733 -0.012997 -0.009591 -0.024928 0.033308 -0.009500 6C 3px -0.010447 0.020996 -0.016204 -0.001014 0.006689 0.014272 6C 3py -0.010036 0.005326 0.015965 0.044504 -0.064681 0.002395 6C 1dz2 -0.002991 -0.004601 -0.003701 -0.004528 0.002066 -0.003826 6C 1dxz 0.005420 0.010355 0.003618 -0.002464 0.007355 0.006644 6C 1dyz -0.000158 -0.001504 0.001277 0.004653 -0.005293 -0.000180 6C 1dx2y2 0.000336 -0.001661 0.003763 0.008985 -0.012786 0.000624 6C 1dxy 0.004424 0.007590 0.004922 0.004449 -0.003166 0.005640 6C 2dz2 -0.005807 -0.009150 -0.005284 -0.007909 0.006087 -0.007816 6C 2dxz 0.007420 0.017817 0.006819 -0.005156 0.014379 0.012922 6C 2dyz -0.001041 -0.001904 0.001065 0.005111 -0.006811 -0.000401 6C 2dx2y2 0.001395 -0.001526 0.002363 0.017852 -0.021491 0.001034 6C 2dxy 0.010842 0.012505 0.007690 0.008087 -0.005100 0.011445 6C 1f0 0.000896 0.001984 0.001003 0.000772 -0.000495 0.001371 6C 1f+1 -0.000963 -0.001782 -0.000402 -0.000541 -0.000669 -0.001182 6C 1f-1 -0.000497 -0.001131 -0.000730 -0.000690 0.000135 -0.000839 6C 1f+2 0.000014 -0.001086 -0.000811 -0.000585 0.000840 -0.000724 6C 1f-2 0.000905 0.001104 0.000366 0.000684 -0.000266 0.000858 6C 1f+3 0.001380 0.001961 0.001400 -0.000292 0.001235 0.001486 6C 1f-3 0.001147 0.000955 -0.000172 -0.001434 0.001338 0.000591 7C 1s 0.001528 -0.000681 -0.002836 0.007200 0.005013 -0.000222 7C 2s 0.003366 -0.001501 -0.006294 0.015979 0.011099 -0.000479 7C 3s -0.008418 0.003160 0.013744 -0.029028 -0.020198 0.001194 7C 4s 0.001367 -0.001614 0.005430 -0.033533 -0.023000 -0.001288 7C 5s 0.019378 -0.002468 -0.018511 -0.040850 -0.012544 0.001413 7C 1pz 0.015048 0.002208 -0.013549 -0.027449 -0.032987 -0.000336 7C 1px 0.025550 0.023074 0.003142 -0.009394 -0.019635 -0.000501 7C 1py 0.013868 0.017097 -0.011612 -0.039908 -0.001291 0.003521 7C 2pz 0.005618 0.001857 -0.002776 -0.025276 -0.029716 0.000170 7C 2px 0.015306 0.013308 0.004689 -0.002209 -0.013613 -0.001712 7C 2py 0.004856 0.012638 -0.003907 -0.033502 -0.001725 0.003309 7C 3pz 0.008226 0.017154 -0.014164 -0.056904 -0.047080 0.008106 7C 3px 0.017796 0.016538 0.021172 0.001370 0.002300 -0.020176 7C 3py 0.013674 0.013676 -0.001056 -0.025358 -0.021245 -0.003338 7C 1dz2 0.005978 -0.000198 0.000471 -0.010345 -0.005636 -0.002446 7C 1dxz -0.005774 0.004086 -0.001590 -0.003553 -0.002448 0.004205 7C 1dyz -0.002388 0.004928 -0.002760 -0.006402 -0.006263 0.003753 7C 1dx2y2 -0.007249 0.002739 -0.002726 0.010151 0.006148 0.004399 7C 1dxy 0.005526 -0.008491 0.006359 0.002667 0.004848 -0.007301 7C 2dz2 0.008776 -0.002212 0.001814 -0.016012 -0.011021 -0.004728 7C 2dxz -0.009839 0.009263 0.000003 -0.007975 -0.006531 0.008147 7C 2dyz -0.005243 0.007775 -0.003675 -0.010256 -0.008599 0.007099 7C 2dx2y2 -0.010613 0.004284 -0.006802 0.019769 0.011393 0.008790 7C 2dxy 0.011813 -0.014071 0.009969 0.004894 0.008353 -0.014743 7C 1f0 -0.002422 0.001164 0.000085 0.001298 0.000958 0.001328 7C 1f+1 0.001867 -0.001386 0.000253 -0.001185 -0.000362 -0.001312 7C 1f-1 0.000535 -0.001117 0.001150 -0.000213 0.000213 -0.000977 7C 1f+2 0.001343 -0.000608 -0.000339 -0.000686 -0.000428 -0.000671 7C 1f-2 -0.000031 0.001197 -0.001620 -0.001129 -0.001891 0.001027 7C 1f+3 -0.001400 0.001796 -0.002060 -0.001019 -0.001021 0.001834 7C 1f-3 -0.000907 0.000018 -0.000164 0.000385 -0.000351 0.000480 8C 1s 0.000002 -0.000997 0.001898 0.005097 -0.006849 0.000210 8C 2s -0.000020 -0.002219 0.004243 0.011275 -0.015169 0.000463 8C 3s -0.000696 0.003793 -0.006488 -0.019800 0.026679 -0.000790 8C 4s 0.004740 0.004749 -0.014331 -0.021419 0.029815 -0.001049 8C 5s -0.020822 0.009910 0.024026 0.011834 -0.032010 0.002148 8C 1pz -0.000838 0.000623 0.016697 0.021031 -0.042225 0.004933 8C 1px 0.004494 -0.009382 0.006775 0.006714 -0.015577 -0.001376 8C 1py 0.004864 0.014044 -0.023991 -0.061498 0.072756 -0.000870 8C 2pz -0.002258 -0.000397 0.013988 0.016599 -0.034623 0.002285 8C 2px 0.005155 -0.006666 0.007973 0.005197 -0.011700 0.001733 8C 2py 0.006216 0.012157 -0.022358 -0.048645 0.058163 -0.000363 8C 3pz 0.002366 0.012724 0.007716 0.000792 0.009051 0.013351 8C 3px -0.002774 -0.031422 -0.003787 -0.011736 0.006563 -0.024804 8C 3py 0.000454 0.003596 -0.004063 -0.015728 0.016433 -0.001444 8C 1dz2 -0.000556 -0.000035 0.000070 0.000392 -0.001023 -0.000155 8C 1dxz 0.000816 0.000325 -0.000127 -0.001164 0.001934 0.000346 8C 1dyz 0.000024 -0.000874 0.000807 0.002219 -0.001751 -0.000105 8C 1dx2y2 0.000613 -0.000309 0.001063 0.000642 -0.002217 0.000312 8C 1dxy -0.000390 0.000323 0.000572 0.001628 -0.002042 0.000292 8C 2dz2 -0.000702 0.000043 0.000185 -0.001981 -0.000051 -0.000569 8C 2dxz 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0.000011 -0.000762 0.000116 0.000144 -0.000000 30O 1s -0.004587 0.001763 0.000739 0.002998 -0.003277 0.000144 30O 2s -0.010966 0.004233 0.001779 0.007345 -0.008060 0.000351 30O 3s 0.016153 -0.006516 -0.002580 -0.012992 0.014553 -0.000607 30O 4s 0.026800 -0.007979 -0.005666 -0.014094 0.015270 -0.000865 30O 5s 0.034063 -0.036019 0.011935 0.001362 -0.007995 0.004390 30O 1pz -0.061074 -0.162847 -0.068901 0.023997 -0.055410 0.102780 30O 1px -0.077130 -0.024460 0.036522 0.011746 -0.001147 0.015272 30O 1py -0.072740 -0.074798 -0.072897 -0.067029 0.063980 0.066604 30O 2pz -0.051817 -0.136564 -0.057268 0.018933 -0.044595 0.086525 30O 2px -0.061890 -0.022363 0.030488 0.011062 -0.002882 0.013037 30O 2py -0.061555 -0.063201 -0.061790 -0.054823 0.050963 0.056459 30O 3pz -0.036440 -0.101722 -0.049636 0.010133 -0.032399 0.061805 30O 3px -0.047480 -0.020309 0.022784 0.017428 -0.016683 0.011707 30O 3py -0.046633 -0.049391 -0.041160 -0.040625 0.041658 0.043083 30O 1dz2 0.001045 0.001524 0.000533 -0.000270 -0.000195 -0.001236 30O 1dxz 0.000251 -0.001321 -0.000913 0.000319 -0.000470 0.000740 30O 1dyz 0.000593 -0.000761 -0.000078 0.000468 -0.000488 0.000326 30O 1dx2y2 0.000031 0.000129 0.000853 0.000138 -0.000231 -0.000431 30O 1dxy -0.001657 -0.000690 -0.000291 -0.000465 0.000754 0.000727 30O 2dz2 0.001279 0.003485 0.000671 -0.001508 -0.000186 -0.003162 30O 2dxz 0.000129 -0.004916 -0.002729 0.000465 -0.000556 0.002202 30O 2dyz -0.000457 0.001182 -0.002033 -0.000379 0.001176 0.000656 30O 2dx2y2 -0.000794 0.000587 0.000536 -0.000303 -0.000159 -0.001126 30O 2dxy -0.004590 -0.001235 -0.001410 -0.000605 0.001413 0.001983 30O 1f0 -0.000504 -0.000263 -0.000335 -0.000148 0.000090 0.000227 30O 1f+1 0.000380 0.001125 0.000567 -0.000251 0.000176 -0.000798 30O 1f-1 0.000764 0.001355 0.000497 -0.000153 0.000383 -0.000509 30O 1f+2 0.000114 -0.000052 -0.000655 -0.000425 0.000665 0.000112 30O 1f-2 0.000290 -0.000249 -0.000436 0.000314 -0.000402 0.000269 30O 1f+3 -0.000576 -0.000655 -0.000203 -0.000413 0.000551 0.000484 30O 1f-3 0.000668 0.000038 -0.000435 -0.000317 0.000198 -0.000182 31O 1s -0.003961 0.002953 -0.000697 -0.003425 0.003860 -0.000154 31O 2s -0.009524 0.007135 -0.001696 -0.008298 0.009381 -0.000370 31O 3s 0.014559 -0.011575 0.003279 0.013664 -0.015755 0.000581 31O 4s 0.023277 -0.013803 0.000501 0.019080 -0.021205 0.001132 31O 5s 0.015802 -0.034971 0.020842 -0.012285 0.017462 -0.004939 31O 1pz 0.064832 0.136817 0.083866 0.090094 -0.034325 0.098673 31O 1px 0.029299 -0.002317 0.023358 0.094647 -0.100761 0.017326 31O 1py 0.067931 0.100439 0.022196 -0.065130 0.145063 0.063587 31O 2pz 0.053644 0.114902 0.070323 0.075230 -0.028230 0.083112 31O 2px 0.023241 -0.000769 0.019969 0.080838 -0.086803 0.014736 31O 2py 0.059158 0.084492 0.018585 -0.054020 0.120885 0.053822 31O 3pz 0.038334 0.087721 0.055304 0.052363 -0.015928 0.059314 31O 3px 0.025036 0.000882 0.013513 0.069287 -0.075393 0.012913 31O 3py 0.041016 0.061874 0.013847 -0.035276 0.089780 0.041060 31O 1dz2 0.000613 0.001020 0.000597 0.001181 0.000118 0.000997 31O 1dxz -0.000137 -0.001166 -0.000828 -0.000261 -0.000341 -0.000688 31O 1dyz 0.000411 -0.000430 -0.000206 -0.000759 0.000656 -0.000235 31O 1dx2y2 0.000258 0.000208 0.000177 -0.000727 0.001469 0.000283 31O 1dxy -0.001208 -0.000839 -0.000021 -0.000165 -0.000749 -0.000691 31O 2dz2 0.000604 0.002062 0.000998 0.003537 -0.000565 0.002556 31O 2dxz -0.000171 -0.004129 -0.002954 -0.001749 -0.000868 -0.002017 31O 2dyz -0.000078 0.000922 -0.001595 0.001327 -0.002479 -0.000409 31O 2dx2y2 -0.000136 0.000516 -0.000619 -0.000767 0.001849 0.000830 31O 2dxy -0.003990 -0.001827 0.000078 -0.000186 -0.003099 -0.001761 31O 1f0 0.000391 0.000309 0.000254 -0.000055 0.000296 0.000217 31O 1f+1 -0.000315 -0.000779 -0.000470 -0.000618 -0.000026 -0.000629 31O 1f-1 -0.000781 -0.001293 -0.000603 -0.000761 0.000158 -0.000577 31O 1f+2 -0.000094 0.000210 0.000340 -0.000679 0.001214 0.000088 31O 1f-2 -0.000164 0.000131 0.000346 0.000140 -0.000077 0.000184 31O 1f+3 0.000331 0.000522 0.000083 -0.000057 0.000541 0.000390 31O 1f-3 -0.000384 0.000152 0.000259 -0.000654 0.000634 -0.000113 32O 1s 0.003622 0.000251 -0.002229 0.000001 0.002199 -0.000095 32O 2s 0.008802 0.000607 -0.005472 -0.000001 0.005307 -0.000231 32O 3s -0.014835 -0.000953 0.009848 0.000056 -0.008491 0.000440 32O 4s -0.015808 -0.001373 0.006181 -0.000328 -0.012360 0.000366 32O 5s -0.027348 -0.001186 0.026075 0.000987 -0.010129 -0.000284 32O 1pz 0.031051 0.010921 -0.041720 0.011111 -0.004027 0.000035 32O 1px -0.089539 -0.010531 0.122562 0.004759 0.013499 -0.000438 32O 1py -0.043809 -0.010472 0.099685 0.000939 0.048356 -0.001543 32O 2pz 0.026585 0.008978 -0.035420 0.009736 -0.003450 -0.000110 32O 2px -0.076125 -0.009061 0.103779 0.004089 0.011248 -0.000290 32O 2py -0.038211 -0.008982 0.084129 0.000812 0.040297 -0.001417 32O 3pz 0.021483 0.012276 -0.031181 0.007131 -0.003868 -0.000484 32O 3px -0.064681 -0.005285 0.090837 0.003760 0.012423 -0.000686 32O 3py -0.027258 -0.007237 0.069639 0.000479 0.032872 -0.001444 32O 1dz2 -0.000073 0.000207 0.000080 0.000360 -0.000058 -0.000012 32O 1dxz -0.000459 -0.000338 0.000640 -0.000485 0.000074 -0.000017 32O 1dyz 0.000159 0.000096 0.000012 0.000217 0.000203 -0.000002 32O 1dx2y2 0.001152 0.000063 -0.001725 -0.000216 -0.000326 -0.000004 32O 1dxy -0.000542 0.000020 0.000086 0.000085 -0.000571 0.000013 32O 2dz2 0.000661 0.000978 -0.001198 0.001371 -0.000563 -0.000034 32O 2dxz -0.000787 -0.001333 0.001380 -0.001874 0.000244 0.000048 32O 2dyz 0.001000 0.001167 -0.000575 0.001344 0.000678 -0.000112 32O 2dx2y2 0.002980 0.000125 -0.005177 -0.000749 -0.001371 0.000106 32O 2dxy -0.003211 0.000172 0.002238 0.000494 -0.001817 0.000044 32O 1f0 0.000499 0.000134 -0.000664 0.000109 -0.000062 -0.000014 32O 1f+1 -0.000422 0.000054 0.000628 0.000207 0.000104 0.000000 32O 1f-1 -0.000249 0.000028 0.000728 0.000149 0.000388 -0.000027 32O 1f+2 -0.000167 -0.000061 0.000116 -0.000083 -0.000106 0.000016 32O 1f-2 -0.000408 -0.000212 0.000791 -0.000203 0.000294 -0.000009 32O 1f+3 0.000294 0.000114 -0.000739 0.000052 -0.000408 0.000007 32O 1f-3 -0.000496 -0.000005 0.000596 0.000104 0.000021 0.000006 33O 1s 0.002379 0.004267 0.002234 -0.004612 -0.003403 0.000248 33O 2s 0.005735 0.010302 0.005390 -0.011218 -0.008250 0.000603 33O 3s -0.009484 -0.016633 -0.008284 0.019029 0.013606 -0.000959 33O 4s -0.008831 -0.021268 -0.013380 0.022833 0.018434 -0.002217 33O 5s -0.041683 -0.029952 -0.007046 -0.004149 -0.007544 0.007320 33O 1pz -0.097117 0.054205 -0.015999 0.139234 0.069050 0.061788 33O 1px -0.090655 0.009382 -0.019660 0.099523 0.061092 0.041762 33O 1py 0.086034 -0.123117 0.092395 0.080846 0.117208 -0.110625 33O 2pz -0.083148 0.046830 -0.011823 0.116041 0.057638 0.052390 33O 2px -0.074812 0.008977 -0.016470 0.085268 0.052288 0.035247 33O 2py 0.072409 -0.102595 0.078903 0.068577 0.098902 -0.093493 33O 3pz -0.055290 0.038874 -0.015086 0.082128 0.038322 0.041394 33O 3px -0.056130 -0.001950 -0.013828 0.075340 0.045508 0.022865 33O 3py 0.057553 -0.076676 0.056402 0.048546 0.075005 -0.066900 33O 1dz2 -0.000917 0.000774 -0.000102 0.001530 0.000232 0.000899 33O 1dxz 0.000355 -0.000545 -0.000547 -0.000468 -0.000152 -0.000142 33O 1dyz 0.000895 -0.000453 0.000571 0.000093 0.000797 -0.000836 33O 1dx2y2 0.000638 -0.000232 0.000311 -0.000725 -0.000573 -0.000285 33O 1dxy -0.000801 0.000953 -0.001096 -0.000476 -0.001218 0.001100 33O 2dz2 -0.002340 0.000246 0.000027 0.001408 -0.001095 0.002378 33O 2dxz 0.002733 -0.002412 -0.001569 -0.000663 0.000657 -0.001163 33O 2dyz 0.000598 -0.002553 0.000291 -0.003513 -0.000546 -0.001880 33O 2dx2y2 0.002427 -0.000918 0.001701 -0.002243 -0.000708 -0.000939 33O 2dxy -0.002045 0.002249 -0.003479 -0.001048 -0.003677 0.002878 33O 1f0 -0.000876 0.000687 -0.000771 0.000857 0.000273 0.000500 33O 1f+1 0.000594 -0.000573 0.000307 -0.000839 -0.000122 -0.000637 33O 1f-1 0.000281 -0.000102 0.000002 0.000885 0.000779 -0.000224 33O 1f+2 -0.000332 0.000386 0.000132 -0.000568 -0.000563 0.000061 33O 1f-2 -0.000815 0.000799 -0.000367 -0.000193 -0.000698 0.000648 33O 1f+3 -0.000142 0.000236 0.000096 -0.000406 -0.000264 0.000129 33O 1f-3 -0.000481 0.000360 -0.000410 0.000089 -0.000346 0.000532 34O 1s 0.001450 -0.002446 0.002423 -0.002918 0.004007 -0.000056 34O 2s 0.003483 -0.005859 0.005776 -0.007178 0.009852 -0.000146 34O 3s -0.005614 0.008911 -0.008143 0.013130 -0.017971 0.000372 34O 4s -0.005903 0.012356 -0.015261 0.011753 -0.015978 -0.000466 34O 5s -0.025466 0.030150 -0.014388 -0.001662 -0.005747 0.005888 34O 1pz -0.068230 -0.148750 -0.072146 0.013406 -0.061436 -0.098704 34O 1px -0.013022 -0.056796 0.023015 0.028504 -0.042200 -0.019095 34O 1py -0.077295 -0.088418 -0.065839 -0.063686 0.064511 -0.074262 34O 2pz -0.056607 -0.126350 -0.059561 0.010997 -0.051780 -0.083385 34O 2px -0.011312 -0.046263 0.018732 0.021282 -0.032435 -0.015794 34O 2py -0.065837 -0.073894 -0.056972 -0.052821 0.053199 -0.062962 34O 3pz -0.044787 -0.093371 -0.047208 0.010997 -0.042151 -0.060120 34O 3px -0.006251 -0.037592 0.010793 0.002638 -0.012807 -0.009775 34O 3py -0.047201 -0.054389 -0.040327 -0.041456 0.044407 -0.046280 34O 1dz2 0.000042 0.000616 -0.000530 -0.000250 0.000529 -0.000052 34O 1dxz -0.000706 -0.001877 -0.000785 0.000298 -0.000271 -0.001335 34O 1dyz 0.000092 0.000320 0.000345 0.000039 -0.000208 0.000342 34O 1dx2y2 -0.000477 -0.001194 0.000552 0.000536 -0.000544 -0.000605 34O 1dxy -0.001068 -0.000648 -0.001223 -0.000442 0.000694 -0.000937 34O 2dz2 0.001780 0.002334 -0.000048 0.000860 -0.000090 0.000105 34O 2dxz -0.002713 -0.004129 -0.002230 0.000804 0.000070 -0.003687 34O 2dyz 0.002186 -0.001573 0.002181 0.000849 -0.001820 0.001030 34O 2dx2y2 0.000141 -0.002475 0.002488 0.000653 -0.000206 -0.001145 34O 2dxy -0.000932 -0.003200 -0.002779 0.000303 0.000255 -0.002598 34O 1f0 0.000228 0.001066 0.000542 -0.000259 0.000403 0.000668 34O 1f+1 -0.000089 -0.000058 -0.000410 -0.000214 0.000045 -0.000017 34O 1f-1 0.000244 0.000435 0.000157 0.000221 -0.000183 -0.000042 34O 1f+2 -0.000666 -0.000848 -0.000673 0.000249 -0.000363 -0.000593 34O 1f-2 0.000082 0.000730 0.000681 -0.000124 0.000327 0.000363 34O 1f+3 0.000815 0.000952 -0.000087 0.000323 -0.000267 0.000441 34O 1f-3 0.000468 0.000475 0.000477 0.000519 -0.000770 0.000596 35O 1s -0.003555 -0.003174 0.000619 -0.004083 -0.002293 0.000001 35O 2s -0.008527 -0.007564 0.001461 -0.010016 -0.005638 0.000026 35O 3s 0.012830 0.010891 -0.001692 0.017896 0.010136 -0.000362 35O 4s 0.019453 0.019130 -0.006917 0.018120 0.011035 0.001689 35O 5s 0.031160 0.034378 0.018404 0.004630 -0.010112 -0.006028 35O 1pz 0.095692 -0.080945 0.009971 0.065865 0.045708 -0.070153 35O 1px -0.009050 -0.075364 0.059151 0.022914 0.031745 -0.042798 35O 1py -0.131150 0.088359 -0.087126 0.066466 0.025259 0.106787 35O 2pz 0.079697 -0.069590 0.008158 0.054183 0.037320 -0.059247 35O 2px -0.005580 -0.061205 0.049466 0.016578 0.024178 -0.035817 35O 2py -0.110414 0.074311 -0.073469 0.054751 0.019786 0.090399 35O 3pz 0.056453 -0.049975 0.010590 0.047518 0.035942 -0.044806 35O 3px -0.004233 -0.042965 0.039579 0.003322 0.008463 -0.027985 35O 3py -0.083204 0.058453 -0.054405 0.039392 0.013043 0.064104 35O 1dz2 0.000713 0.000369 -0.000223 -0.000358 -0.000480 -0.000253 35O 1dxz 0.000658 -0.001331 0.000231 0.000648 0.000190 -0.000942 35O 1dyz 0.000116 -0.000424 -0.000132 0.000143 0.000141 -0.000114 35O 1dx2y2 0.000421 -0.001420 0.001287 0.000295 0.000078 -0.001232 35O 1dxy -0.002015 0.000298 -0.000582 0.000634 0.000591 0.001060 35O 2dz2 0.001225 0.002664 -0.000517 -0.000674 -0.001190 -0.000486 35O 2dxz 0.001601 -0.002391 0.001141 0.001050 -0.000351 -0.002499 35O 2dyz 0.002461 0.001130 0.002313 -0.001449 -0.000789 -0.000585 35O 2dx2y2 0.000574 -0.002830 0.002347 0.000648 -0.000703 -0.002845 35O 2dxy -0.004723 0.002438 -0.000887 -0.000061 0.000384 0.002828 35O 1f0 -0.000232 0.000344 -0.000116 -0.000564 -0.000290 0.000518 35O 1f+1 0.000960 -0.000105 -0.000193 0.000145 0.000217 -0.000191 35O 1f-1 0.000730 -0.000634 -0.000063 -0.000001 0.000038 -0.000396 35O 1f+2 0.000489 -0.000692 0.000669 0.000269 0.000276 -0.000389 35O 1f-2 0.000354 -0.000283 -0.000228 0.000742 0.000451 -0.000111 35O 1f+3 -0.000931 0.000971 -0.000940 0.000436 0.000349 0.000882 35O 1f-3 0.000618 0.000175 -0.000153 -0.000229 -0.000302 -0.000219 96 97 98 99 100 101 -0.27167 -0.26163 -0.26102 -0.24053 -0.23239 -0.12995 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000058 0.000104 -0.000252 -0.001678 -0.000048 0.000007 0Cu 2s 0.000162 -0.000320 0.000766 0.005193 0.000153 -0.000018 0Cu 3s -0.000478 0.000829 -0.002012 -0.013367 -0.000367 0.000060 0Cu 4s -0.000258 0.000909 -0.002139 -0.018915 -0.000492 0.000019 0Cu 5s -0.004683 -0.002179 0.001158 0.088733 0.003067 -0.000337 0Cu 6s 0.012121 -0.001763 0.004438 -0.056644 -0.002619 -0.000614 0Cu 1pz -0.000092 0.005524 0.001215 0.000092 -0.000214 0.000017 0Cu 1px -0.000017 0.001864 0.000777 -0.000310 -0.000087 0.000019 0Cu 1py 0.000056 0.001347 -0.005485 -0.000122 0.000053 0.000002 0Cu 2pz 0.000261 -0.015630 -0.003425 -0.000219 0.000589 -0.000052 0Cu 2px 0.000063 -0.005262 -0.002214 0.000731 0.000235 -0.000055 0Cu 2py -0.000156 -0.003802 0.015502 0.000338 -0.000148 -0.000005 0Cu 3pz -0.000014 0.000684 0.000013 -0.000791 0.000142 0.000043 0Cu 3px -0.000141 0.000128 0.000229 0.002605 0.000108 0.000006 0Cu 3py -0.000026 0.000085 -0.000541 0.000256 0.000001 0.000008 0Cu 1dz2 0.008264 -0.067764 -0.021559 -0.125469 0.135276 -0.011349 0Cu 1dxz 0.002622 0.121392 0.002623 -0.170078 -0.019825 0.002223 0Cu 1dyz -0.002958 0.014735 0.042707 -0.032922 0.341821 -0.033042 0Cu 1dx2y2 0.002802 0.020579 0.075864 0.253186 0.046686 -0.003216 0Cu 1dxy 0.000562 0.037293 -0.113321 0.094755 0.135586 -0.012477 0Cu 2dz2 0.004603 -0.037874 -0.011953 -0.068779 0.072314 -0.006018 0Cu 2dxz 0.001454 0.067779 0.001612 -0.093258 -0.010550 0.001185 0Cu 2dyz -0.001635 0.008267 0.023892 -0.018069 0.182557 -0.017417 0Cu 2dx2y2 0.001564 0.011586 0.042225 0.138776 0.025000 -0.001706 0Cu 2dxy 0.000322 0.020875 -0.063319 0.052104 0.072459 -0.006574 0Cu 3dz2 0.002377 -0.019371 -0.006608 -0.040225 0.030855 -0.001153 0Cu 3dxz 0.000835 0.035094 0.000052 -0.054692 -0.004741 0.000331 0Cu 3dyz -0.001033 0.004232 0.012017 -0.010246 0.078151 -0.004356 0Cu 3dx2y2 0.000678 0.005539 0.022333 0.081754 0.010572 -0.000180 0Cu 3dxy -0.000010 0.010573 -0.032438 0.029619 0.031000 -0.001609 0Cu 4pz -0.000502 0.019113 0.004976 0.005438 -0.001956 -0.000208 0Cu 4px 0.002367 0.005946 0.005320 -0.017787 -0.001190 0.000027 0Cu 4py 0.000900 0.005649 -0.019682 0.000812 0.000096 0.000018 0Cu 4dz2 0.005773 0.003862 -0.000353 -0.003013 0.006546 -0.001638 0Cu 4dxz 0.007809 -0.007713 -0.004376 -0.001808 0.001321 -0.001044 0Cu 4dyz 0.001940 -0.006779 -0.005528 -0.003508 0.015117 -0.002263 0Cu 4dx2y2 -0.012165 -0.003604 0.000439 0.000681 0.002219 -0.001456 0Cu 4dxy -0.003865 -0.006786 0.013632 0.011641 0.007134 -0.001026 0Cu 1f0 0.000001 -0.000156 -0.000406 0.000163 -0.000320 0.000002 0Cu 1f+1 0.000021 -0.000042 -0.000064 -0.000189 0.000417 -0.000005 0Cu 1f-1 -0.000011 0.000563 -0.000324 -0.000084 -0.000481 0.000005 0Cu 1f+2 0.000038 -0.000403 -0.000289 -0.000196 -0.000325 0.000002 0Cu 1f-2 0.000009 0.000082 -0.000350 -0.000168 0.000953 -0.000011 0Cu 1f+3 0.000007 0.000201 0.000174 -0.000232 -0.000074 0.000001 0Cu 1f-3 0.000013 -0.000064 0.000013 -0.000278 -0.000561 0.000003 1Cu 1s -0.000027 -0.000101 0.000273 0.004248 0.000020 0.000008 1Cu 2s 0.000103 0.000314 -0.000865 -0.013669 -0.000072 -0.000032 1Cu 3s -0.000175 -0.000785 0.002105 0.032498 0.000139 0.000049 1Cu 4s -0.000411 -0.000819 0.002351 0.039430 0.000263 0.000126 1Cu 5s 0.008076 0.005438 -0.018436 -0.174342 -0.000983 -0.001144 1Cu 6s -0.012462 -0.006869 0.019642 0.063036 0.001527 0.001804 1Cu 1pz -0.000081 -0.017327 -0.003577 0.002327 -0.000023 -0.000265 1Cu 1px 0.000257 -0.005136 -0.003869 -0.007468 -0.000040 -0.000132 1Cu 1py 0.000058 -0.004449 0.017832 -0.001930 0.000004 0.000060 1Cu 2pz 0.000225 0.048609 0.010054 -0.006444 0.000057 0.000722 1Cu 2px -0.000701 0.014434 0.010792 0.020675 0.000108 0.000360 1Cu 2py -0.000158 0.012497 -0.050045 0.005387 -0.000011 -0.000159 1Cu 3pz 0.000007 0.000516 -0.000064 -0.001328 0.000055 0.000234 1Cu 3px -0.000193 -0.000125 0.000741 0.004294 0.000053 0.000113 1Cu 3py -0.000060 -0.000014 -0.000303 0.000585 0.000007 -0.000058 1Cu 1dz2 -0.009457 -0.163273 -0.024531 0.168961 -0.024679 -0.195339 1Cu 1dxz -0.006906 0.259583 0.035483 0.235857 0.003344 0.027834 1Cu 1dyz 0.002456 0.032166 0.108060 0.039527 -0.053929 -0.498638 1Cu 1dx2y2 -0.000624 0.065043 0.130585 -0.350448 -0.010877 -0.064323 1Cu 1dxy 0.000852 0.093096 -0.287563 -0.119045 -0.022954 -0.195662 1Cu 2dz2 -0.005309 -0.092244 -0.013820 0.094180 -0.013942 -0.109953 1Cu 2dxz -0.003878 0.146694 0.020113 0.131492 0.001865 0.015611 1Cu 2dyz 0.001344 0.018270 0.061094 0.022097 -0.030704 -0.280902 1Cu 2dx2y2 -0.000347 0.036817 0.073741 -0.195334 -0.006116 -0.036212 1Cu 2dxy 0.000464 0.052599 -0.162456 -0.066528 -0.013057 -0.110258 1Cu 3dz2 -0.002885 -0.051763 -0.008092 0.058337 -0.010569 -0.066605 1Cu 3dxz -0.002257 0.082128 0.011010 0.081265 0.001626 0.009843 1Cu 3dyz 0.000800 0.009775 0.034025 0.013598 -0.024208 -0.170812 1Cu 3dx2y2 0.000125 0.020476 0.041062 -0.121183 -0.004391 -0.021722 1Cu 3dxy 0.000468 0.029499 -0.091045 -0.040505 -0.009973 -0.066869 1Cu 4pz -0.000558 -0.067173 -0.012613 0.017090 -0.000186 -0.002519 1Cu 4px 0.003688 -0.017238 -0.022191 -0.055474 -0.000412 -0.001161 1Cu 4py 0.001122 -0.016117 0.066546 -0.008122 -0.000038 0.000368 1Cu 4dz2 -0.005750 0.001862 -0.001158 0.002142 -0.001931 -0.011253 1Cu 4dxz -0.007645 -0.003194 -0.006245 0.000522 0.000900 -0.000121 1Cu 4dyz -0.001813 -0.005416 -0.004252 0.004659 -0.006074 -0.024519 1Cu 4dx2y2 0.011708 -0.002625 0.005066 0.002293 0.000285 -0.004080 1Cu 4dxy 0.003964 -0.006386 0.012974 -0.016302 -0.002554 -0.010865 1Cu 1f0 -0.000001 0.000243 0.000907 -0.000034 -0.000067 -0.000232 1Cu 1f+1 0.000016 -0.000069 0.000077 -0.000059 0.000085 0.000298 1Cu 1f-1 -0.000013 -0.001223 0.000749 -0.000097 -0.000100 -0.000346 1Cu 1f+2 0.000021 0.000984 0.000571 0.000036 -0.000064 -0.000234 1Cu 1f-2 -0.000002 -0.000161 0.000874 -0.000102 0.000194 0.000684 1Cu 1f+3 -0.000003 -0.000422 -0.000556 0.000039 -0.000020 -0.000059 1Cu 1f-3 0.000009 0.000072 0.000130 -0.000139 -0.000119 -0.000397 2C 1s -0.000020 -0.002522 0.001005 -0.000175 0.005524 -0.005692 2C 2s -0.000037 -0.005574 0.002220 -0.000390 0.012276 -0.012689 2C 3s 0.000007 0.010239 -0.004145 0.000771 -0.022915 0.025231 2C 4s 0.000488 0.008838 -0.002808 0.000541 -0.018357 0.015640 2C 5s -0.004038 -0.007831 0.000274 -0.012852 -0.037123 0.066292 2C 1pz -0.001547 0.034256 -0.015732 -0.004461 -0.040566 0.039546 2C 1px 0.002379 -0.027624 0.011456 0.016564 -0.032877 -0.000739 2C 1py 0.002292 0.007352 0.000741 0.003438 -0.030492 0.018110 2C 2pz -0.001152 0.027274 -0.011748 -0.003888 -0.029541 0.028450 2C 2px 0.001483 -0.025396 0.009891 0.013175 -0.026050 -0.001280 2C 2py 0.001717 0.004217 0.001384 0.002904 -0.023106 0.012465 2C 3pz -0.009822 0.009266 -0.008591 -0.005745 -0.019631 0.026795 2C 3px 0.022195 -0.010899 0.013030 0.003991 -0.017061 0.008736 2C 3py 0.007031 -0.005912 0.004279 -0.002681 -0.006744 0.004073 2C 1dz2 0.000189 0.000052 0.000275 0.000532 -0.001891 -0.000061 2C 1dxz -0.000081 0.001857 -0.000583 -0.000949 0.000792 0.001571 2C 1dyz -0.000269 0.000044 -0.000278 0.000432 -0.002062 0.000205 2C 1dx2y2 -0.000280 -0.001308 0.000418 0.000437 0.000081 -0.000881 2C 1dxy 0.000435 0.002635 -0.001038 -0.001556 0.002023 0.001551 2C 2dz2 0.000363 -0.000814 0.001220 0.001633 -0.001229 -0.003658 2C 2dxz -0.000025 0.002012 -0.000647 -0.003248 0.003339 0.003462 2C 2dyz -0.000631 -0.000806 -0.000171 0.000466 0.000978 -0.002952 2C 2dx2y2 -0.000528 -0.000938 0.000478 0.000369 0.000792 -0.001380 2C 2dxy 0.001048 0.002074 -0.000475 -0.003398 0.004554 0.002444 2C 1f0 0.000259 -0.000428 0.000355 0.000558 -0.000761 -0.000521 2C 1f+1 -0.000206 0.000710 -0.000348 -0.000604 0.000330 0.000816 2C 1f-1 -0.000165 -0.000250 0.000068 0.000158 -0.000255 -0.000417 2C 1f+2 -0.000090 -0.000086 0.000053 -0.000164 0.000430 -0.000000 2C 1f-2 0.000188 0.000686 -0.000219 -0.000660 0.000869 0.000414 2C 1f+3 0.000288 0.000187 0.000029 -0.000136 0.000139 0.000197 2C 1f-3 0.000053 -0.000214 0.000068 0.000196 -0.000467 -0.000044 3C 1s -0.000055 -0.001016 -0.002827 0.000498 -0.005490 0.005727 3C 2s -0.000125 -0.002245 -0.006257 0.001112 -0.012190 0.012760 3C 3s 0.000231 0.003874 0.010713 -0.001675 0.023015 -0.025181 3C 4s 0.000347 0.004471 0.014026 -0.003906 0.016953 -0.016268 3C 5s 0.000268 -0.000247 -0.002336 0.029688 0.033515 -0.069976 3C 1pz -0.001503 0.007019 0.023270 -0.007970 0.015987 -0.020474 3C 1px 0.003035 -0.011915 -0.022473 0.015104 0.038025 -0.003015 3C 1py -0.000533 -0.013614 -0.032555 0.008200 -0.043542 0.038582 3C 2pz -0.000600 0.005583 0.020600 -0.006315 0.011319 -0.014885 3C 2px 0.001625 -0.009749 -0.019944 0.012015 0.029923 -0.001737 3C 2py -0.000763 -0.010805 -0.027544 0.007354 -0.031582 0.027979 3C 3pz -0.012972 0.005876 -0.000457 0.001181 0.001502 -0.005244 3C 3px 0.023710 -0.014916 -0.016696 0.006452 0.011017 -0.001234 3C 3py 0.001365 -0.004526 -0.009815 -0.004441 -0.022622 0.029305 3C 1dz2 -0.000339 -0.000513 -0.001719 0.001011 0.001209 0.000910 3C 1dxz 0.000507 0.000766 0.002405 -0.001316 -0.001064 -0.001567 3C 1dyz 0.000028 -0.000258 -0.000157 -0.000285 -0.001802 -0.000112 3C 1dx2y2 0.000025 0.000525 0.000524 -0.000831 -0.002612 -0.000308 3C 1dxy 0.000258 -0.000684 -0.001526 0.000826 0.000078 0.001355 3C 2dz2 -0.000823 0.000483 -0.000870 0.002067 0.003636 0.000078 3C 2dxz 0.001219 0.000518 0.001858 -0.002438 -0.001968 -0.002744 3C 2dyz 0.000015 -0.000025 0.000279 -0.000750 -0.000213 -0.003670 3C 2dx2y2 0.000150 0.000681 0.000266 -0.002268 -0.003051 -0.002894 3C 2dxy 0.000480 -0.000964 -0.001649 0.003167 0.003828 0.002185 3C 1f0 -0.000236 0.000123 0.000048 -0.000078 -0.000024 -0.000311 3C 1f+1 0.000219 -0.000097 -0.000152 0.000164 0.000326 0.000102 3C 1f-1 0.000157 -0.000009 0.000245 -0.000238 -0.000431 -0.000136 3C 1f+2 0.000130 0.000115 0.000334 -0.000397 -0.000425 -0.000683 3C 1f-2 -0.000197 -0.000271 -0.000753 0.000537 0.000302 0.000537 3C 1f+3 -0.000263 0.000288 0.000518 -0.000659 -0.000449 -0.000541 3C 1f-3 -0.000092 0.000230 0.000342 -0.000532 -0.001060 -0.000300 4C 1s 0.000006 -0.002608 0.001134 -0.000719 0.000212 0.002315 4C 2s -0.000015 -0.005788 0.002488 -0.001612 0.000456 0.005196 4C 3s -0.000089 0.009886 -0.003813 0.004140 0.000042 -0.011708 4C 4s 0.000989 0.015914 -0.009226 0.000095 -0.001144 -0.006068 4C 5s 0.004046 0.020541 -0.002644 0.000316 0.008580 -0.019021 4C 1pz 0.000989 -0.000212 0.004798 0.006094 0.022262 -0.022237 4C 1px 0.000723 -0.025943 0.012805 -0.014231 0.020364 0.018667 4C 1py -0.002105 -0.014069 -0.003097 -0.002055 0.019907 -0.004120 4C 2pz 0.000842 -0.006404 0.006246 0.003062 0.019400 -0.028483 4C 2px 0.001627 -0.004266 0.004671 -0.013173 0.031624 0.024316 4C 2py -0.001281 -0.009064 -0.003509 -0.002634 0.023175 -0.006030 4C 3pz 0.005569 -0.030585 0.013021 -0.013182 0.004393 -0.014801 4C 3px -0.016727 0.042418 -0.020058 -0.007880 0.027673 0.016973 4C 3py -0.005593 0.001266 -0.002378 -0.009469 0.010158 0.003165 4C 1dz2 0.003713 0.008310 -0.001828 -0.001609 -0.002401 0.006248 4C 1dxz -0.005186 -0.006890 0.001241 0.003284 -0.009276 0.000874 4C 1dyz -0.004521 0.002190 -0.002543 0.000031 -0.004686 0.004409 4C 1dx2y2 -0.005971 -0.004391 -0.000133 -0.000084 0.006282 -0.005540 4C 1dxy 0.009162 -0.006338 0.005701 0.002589 -0.002537 -0.003384 4C 2dz2 0.006408 0.012177 -0.003474 -0.002460 -0.007544 0.010656 4C 2dxz -0.009173 -0.007090 0.000166 0.004212 -0.012386 0.004916 4C 2dyz -0.008262 0.003991 -0.004230 -0.000323 -0.009555 0.010008 4C 2dx2y2 -0.011055 -0.008135 0.000075 -0.001074 0.011306 -0.009648 4C 2dxy 0.017762 -0.007607 0.008067 0.002694 -0.001283 -0.003012 4C 1f0 0.001814 0.003527 -0.000963 -0.001537 0.001870 0.001085 4C 1f+1 -0.001816 -0.003723 0.000964 0.001478 -0.002381 -0.001063 4C 1f-1 -0.001236 0.000904 -0.000700 -0.000573 0.000764 -0.000035 4C 1f+2 -0.000945 -0.001872 0.000486 0.001044 -0.001210 -0.000698 4C 1f-2 0.001277 -0.004289 0.002250 0.001830 -0.002346 -0.001361 4C 1f+3 0.002189 -0.003087 0.001792 0.001605 -0.002110 -0.001330 4C 1f-3 0.000616 -0.000400 0.000487 0.000344 -0.000895 -0.000431 5C 1s -0.000019 -0.001038 -0.002415 -0.000598 -0.000228 -0.002345 5C 2s -0.000023 -0.002308 -0.005398 -0.001316 -0.000474 -0.005254 5C 3s 0.000077 0.004478 0.011066 0.002893 -0.000909 0.011048 5C 4s -0.000583 0.003504 0.005174 -0.000038 0.005338 0.010205 5C 5s 0.001862 -0.005457 0.008343 -0.013765 -0.005435 0.022869 5C 1pz -0.002016 0.007873 -0.001972 0.007144 -0.010335 0.014531 5C 1px -0.000312 -0.010286 -0.029613 -0.012192 -0.025399 -0.016367 5C 1py -0.000716 0.006342 0.005382 -0.007500 0.023642 -0.019528 5C 2pz -0.002559 0.004241 -0.007363 0.004569 -0.007080 0.019532 5C 2px 0.001723 -0.001991 -0.009176 -0.011506 -0.036142 -0.020819 5C 2py -0.000631 0.007249 0.007472 -0.002726 0.021101 -0.025077 5C 3pz 0.006996 -0.012284 -0.023927 0.015380 0.001884 0.008003 5C 3px -0.016648 0.018719 0.039583 0.004141 -0.025695 -0.020900 5C 3py -0.002726 0.013506 0.031263 -0.023387 0.009132 -0.012880 5C 1dz2 -0.005806 0.003508 0.003355 -0.001477 -0.000008 -0.002550 5C 1dxz 0.010065 -0.003593 -0.000536 0.001474 0.007501 -0.002583 5C 1dyz -0.000365 -0.002345 -0.005690 0.001895 -0.000689 0.004126 5C 1dx2y2 0.000176 -0.003693 -0.009712 0.002793 -0.004488 0.008346 5C 1dxy 0.007962 0.000243 0.006292 -0.002721 -0.009061 0.001076 5C 2dz2 -0.011230 0.005091 0.005577 -0.001722 0.001172 -0.002961 5C 2dxz 0.018909 -0.004483 0.001783 0.002098 0.011043 -0.006682 5C 2dyz -0.000352 -0.002511 -0.006490 0.002017 -0.004840 0.007788 5C 2dx2y2 0.001023 -0.006233 -0.014051 0.003518 -0.011074 0.014176 5C 2dxy 0.014447 -0.000888 0.008001 -0.003639 -0.012675 0.005632 5C 1f0 -0.001867 0.000977 0.001161 -0.000776 -0.000789 -0.000852 5C 1f+1 0.001777 -0.000700 -0.000146 0.000293 0.000785 0.000264 5C 1f-1 0.001267 -0.001111 -0.001697 0.000864 0.001129 0.000438 5C 1f+2 0.000855 -0.001727 -0.003734 0.001985 0.002677 0.001190 5C 1f-2 -0.001352 0.001085 0.001673 -0.000620 -0.000869 -0.000400 5C 1f+3 -0.002378 -0.000948 -0.003719 0.001686 0.002481 0.001404 5C 1f-3 -0.000846 -0.001692 -0.004273 0.002058 0.002280 0.001379 6C 1s 0.000028 0.000931 0.002736 -0.000703 -0.000225 -0.002355 6C 2s 0.000045 0.002053 0.006056 -0.001581 -0.000486 -0.005284 6C 3s -0.000163 -0.003746 -0.010817 0.003845 -0.000352 0.011385 6C 4s 0.000693 -0.003737 -0.013776 0.002112 0.003463 0.009598 6C 5s -0.001394 -0.003386 -0.016912 0.003262 -0.009811 0.020080 6C 1pz 0.002194 0.001395 -0.016627 0.003483 0.020230 -0.000162 6C 1px 0.000277 0.009759 0.020507 -0.015001 -0.004752 -0.027443 6C 1py 0.001545 0.011052 0.012945 -0.001194 -0.029602 0.011063 6C 2pz 0.001033 0.003216 -0.009681 0.004529 0.023778 -0.000965 6C 2px 0.002444 0.000541 0.000272 -0.012131 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0.002941 -0.000791 0.010125 -0.022110 -0.004687 33O 4s -0.001260 -0.006285 0.002735 0.019145 -0.033684 -0.003501 33O 5s 0.003235 0.013536 -0.002665 0.005559 -0.073463 -0.012104 33O 1pz 0.087000 -0.033581 -0.014516 -0.038684 0.138112 -0.028373 33O 1px 0.059886 -0.127829 0.029307 -0.046066 0.082331 0.014512 33O 1py -0.137091 -0.051372 0.055393 -0.046189 0.121099 -0.009186 33O 2pz 0.073704 -0.031498 -0.011087 -0.033420 0.114022 -0.023619 33O 2px 0.050962 -0.106135 0.023998 -0.039357 0.073879 0.013060 33O 2py -0.116206 -0.044705 0.047033 -0.039409 0.102778 -0.007415 33O 3pz 0.056464 -0.020657 -0.011541 -0.021862 0.085937 -0.022803 33O 3px 0.035989 -0.075163 0.014452 -0.027431 0.070259 0.009544 33O 3py -0.083688 -0.028768 0.036907 -0.028411 0.082235 -0.007253 33O 1dz2 0.001154 -0.000791 -0.000055 -0.000694 0.001523 -0.000006 33O 1dxz -0.000274 -0.001047 0.000432 0.000239 -0.001196 0.000374 33O 1dyz -0.001021 -0.000274 0.000346 -0.000436 0.000952 0.000096 33O 1dx2y2 -0.000498 0.001262 -0.000420 0.000438 -0.000468 -0.000142 33O 1dxy 0.001382 0.000219 -0.000345 0.000538 -0.001204 0.000205 33O 2dz2 0.002056 -0.000405 -0.000144 -0.001763 0.004560 -0.000034 33O 2dxz -0.001768 -0.001029 0.001113 0.000234 -0.001758 0.000554 33O 2dyz -0.002060 0.001146 -0.000072 -0.001473 0.002404 -0.000054 33O 2dx2y2 -0.002039 0.002084 0.000079 0.000981 -0.002928 -0.000198 33O 2dxy 0.003556 0.001144 -0.001239 0.000936 -0.003540 0.000097 33O 1f0 0.001073 -0.000362 -0.000163 -0.000123 0.000396 -0.000068 33O 1f+1 -0.000733 -0.000270 0.000277 0.000170 -0.000757 0.000251 33O 1f-1 -0.000172 -0.000449 0.000212 0.000019 0.000105 0.000014 33O 1f+2 0.000312 0.000554 -0.000300 -0.000003 -0.000008 -0.000059 33O 1f-2 0.000974 -0.000158 -0.000156 0.000245 -0.000584 0.000145 33O 1f+3 0.000094 0.000084 -0.000062 0.000121 -0.000373 0.000083 33O 1f-3 0.000614 -0.000302 -0.000004 0.000034 -0.000326 0.000149 34O 1s -0.000143 -0.001232 -0.003082 0.002600 0.002590 0.008893 34O 2s -0.000351 -0.002961 -0.007427 0.006268 0.006374 0.021582 34O 3s 0.000532 0.004493 0.011632 -0.009146 -0.011464 -0.034601 34O 4s 0.001218 0.009243 0.020448 -0.020374 -0.009674 -0.052153 34O 5s -0.000251 -0.012384 -0.013368 0.001077 -0.027573 -0.105434 34O 1pz 0.146041 0.094033 0.116163 0.041732 0.018752 0.077348 34O 1px 0.029582 -0.020484 -0.079924 -0.007898 -0.046928 0.028321 34O 1py 0.105504 -0.032535 -0.180345 -0.052016 -0.010274 -0.117350 34O 2pz 0.123708 0.079752 0.099641 0.036361 0.016633 0.067463 34O 2px 0.025434 -0.017226 -0.066147 -0.006274 -0.039504 0.018489 34O 2py 0.089437 -0.028137 -0.154028 -0.045258 -0.009922 -0.100684 34O 3pz 0.089618 0.063249 0.071642 0.023256 0.013600 0.066125 34O 3px 0.017487 -0.016917 -0.059359 -0.007369 -0.029586 0.008486 34O 3py 0.066679 -0.018724 -0.114265 -0.029692 -0.007678 -0.096734 34O 1dz2 -0.000117 0.000294 0.000359 -0.000273 0.000245 -0.000974 34O 1dxz 0.001801 0.001153 0.000923 0.000615 0.000322 0.001178 34O 1dyz -0.000388 -0.000294 -0.000095 -0.000002 -0.000374 -0.000725 34O 1dx2y2 0.000744 -0.000239 -0.001771 0.000041 -0.000809 0.000225 34O 1dxy 0.001300 0.000015 -0.001361 -0.000942 -0.000216 -0.002206 34O 2dz2 -0.001584 0.000346 0.002537 -0.000653 0.000291 -0.001106 34O 2dxz 0.004446 0.002858 0.001051 0.001641 0.001080 0.004147 34O 2dyz -0.000721 0.001047 0.003586 -0.000282 -0.000276 -0.002021 34O 2dx2y2 0.000944 -0.000276 -0.002091 0.000033 -0.001285 -0.001789 34O 2dxy 0.003246 0.001463 -0.000765 -0.002466 -0.000830 -0.006001 34O 1f0 -0.000920 -0.000544 -0.000508 0.000102 0.000075 0.000153 34O 1f+1 0.000199 0.000168 0.000396 -0.000072 0.000181 -0.000139 34O 1f-1 -0.000442 -0.000041 0.000300 0.000123 0.000005 0.000412 34O 1f+2 0.000983 0.000451 0.000209 0.000292 0.000036 0.001013 34O 1f-2 -0.000729 -0.000585 -0.000875 0.000128 -0.000106 0.000361 34O 1f+3 -0.000783 0.000230 0.001266 -0.000197 0.000128 -0.000200 34O 1f-3 -0.000616 -0.000078 0.000538 0.000257 -0.000223 0.001004 35O 1s -0.000120 -0.002946 0.001028 0.002821 -0.002591 -0.008876 35O 2s -0.000274 -0.007111 0.002458 0.006807 -0.006364 -0.021548 35O 3s 0.000213 0.011293 -0.003589 -0.010089 0.011226 0.034589 35O 4s 0.001979 0.019789 -0.009146 -0.020081 0.010481 0.051411 35O 5s -0.001851 -0.021761 0.020152 -0.014665 0.030114 0.110816 35O 1pz -0.088540 0.193718 -0.042986 0.069304 -0.014655 -0.120844 35O 1px -0.052545 -0.097901 0.052783 -0.021705 0.047863 -0.003395 35O 1py 0.139108 0.055027 -0.068708 0.037360 0.006309 -0.076595 35O 2pz -0.074990 0.164997 -0.036681 0.059772 -0.013622 -0.104059 35O 2px -0.043927 -0.082884 0.045079 -0.019321 0.041070 0.002914 35O 2py 0.118021 0.047935 -0.058171 0.032299 0.005005 -0.063944 35O 3pz -0.056145 0.124272 -0.028537 0.045617 -0.010750 -0.101727 35O 3px -0.033541 -0.072942 0.040694 -0.013387 0.032703 0.012362 35O 3py 0.085558 0.028539 -0.044961 0.023296 0.003103 -0.058456 35O 1dz2 -0.000177 0.000943 -0.000062 -0.000080 -0.000572 0.000048 35O 1dxz -0.001119 0.001399 0.000009 0.000961 -0.000163 -0.001683 35O 1dyz -0.000199 0.000850 -0.000351 0.000523 -0.000451 -0.001598 35O 1dx2y2 -0.001424 -0.001282 0.001160 -0.000322 0.000565 0.000282 35O 1dxy 0.001396 -0.000366 -0.000415 0.000648 0.000213 -0.001549 35O 2dz2 0.000332 0.000010 -0.000003 -0.000154 -0.000961 -0.001475 35O 2dxz -0.002473 0.002783 0.000316 0.002303 -0.000976 -0.005053 35O 2dyz -0.001420 -0.002645 0.001770 0.000887 -0.000569 -0.004058 35O 2dx2y2 -0.002672 -0.002403 0.002496 -0.000689 0.001408 0.002669 35O 2dxy 0.003606 -0.002688 -0.000883 0.001323 0.000409 -0.002677 35O 1f0 0.000260 -0.000478 0.000062 -0.000213 -0.000108 0.000622 35O 1f+1 -0.000418 0.001100 -0.000319 0.000020 -0.000212 -0.000049 35O 1f-1 -0.000596 0.000544 -0.000012 -0.000331 0.000009 0.000957 35O 1f+2 -0.000806 0.000015 0.000266 0.000285 0.000126 -0.000897 35O 1f-2 -0.000233 0.001024 -0.000283 0.000151 0.000067 -0.000376 35O 1f+3 0.001230 0.000472 -0.000657 0.000074 0.000034 -0.000344 35O 1f-3 -0.000177 0.000405 -0.000039 -0.000171 -0.000240 0.000378 102 103 104 105 106 107 -0.01545 -0.00780 -0.00738 0.00462 0.00822 0.02093 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000102 0.000034 -0.000035 -0.005038 0.002461 -0.004845 0Cu 2s 0.000360 -0.000133 0.000104 0.015476 -0.007454 0.015981 0Cu 3s -0.000729 0.000222 -0.000280 -0.039853 0.019653 -0.036469 0Cu 4s -0.001340 0.000600 -0.000323 -0.041516 0.019000 -0.053837 0Cu 5s 0.005242 0.000698 -0.000704 -0.215151 0.127021 0.043061 0Cu 6s 0.020230 0.015362 0.005585 1.221901 -0.599309 1.516332 0Cu 1pz -0.000094 -0.005833 0.002977 0.000653 -0.000554 -0.002341 0Cu 1px 0.000153 -0.002465 -0.000188 -0.001904 0.001572 0.007117 0Cu 1py 0.000035 0.002654 0.006137 -0.000296 0.000247 0.001656 0Cu 2pz 0.000275 0.016355 -0.008315 -0.001964 0.001607 0.006468 0Cu 2px -0.000430 0.006912 0.000495 0.005688 -0.004570 -0.019724 0Cu 2py -0.000085 -0.007432 -0.017245 0.000924 -0.000727 -0.004711 0Cu 3pz -0.000058 0.003188 -0.001912 0.001196 -0.000390 0.002209 0Cu 3px -0.000050 0.001335 0.000381 -0.003147 0.001227 -0.006128 0Cu 3py -0.000131 -0.001558 -0.003019 -0.000904 0.000287 -0.000227 0Cu 1dz2 -0.057830 -0.002667 0.000772 0.017839 -0.009529 0.006365 0Cu 1dxz -0.026396 0.004149 -0.000776 0.021612 -0.012074 0.007784 0Cu 1dyz 0.026952 0.000536 0.001329 0.004240 -0.002759 0.002828 0Cu 1dx2y2 -0.041397 0.001881 0.000977 -0.030943 0.017984 -0.013127 0Cu 1dxy -0.006712 -0.000138 -0.004307 -0.015610 0.008855 -0.009028 0Cu 2dz2 -0.029531 -0.000998 -0.000059 0.010094 -0.005351 0.003412 0Cu 2dxz -0.013486 0.001577 0.000059 0.012241 -0.006779 0.004132 0Cu 2dyz 0.013689 -0.000014 0.000525 0.002429 -0.001517 0.001388 0Cu 2dx2y2 -0.021251 0.000502 0.000377 -0.017364 0.009978 -0.006836 0Cu 2dxy -0.003466 0.000400 -0.001351 -0.008677 0.004873 -0.004627 0Cu 3dz2 -0.010301 -0.003698 0.002916 -0.000118 -0.000055 0.004491 0Cu 3dxz -0.004705 0.005051 -0.003510 0.000719 -0.000397 0.006727 0Cu 3dyz 0.006069 0.002052 0.001625 -0.000381 -0.000056 0.001697 0Cu 3dx2y2 -0.006997 0.003699 0.001150 -0.001953 0.001124 -0.010696 0Cu 3dxy -0.000847 -0.003155 -0.006947 -0.000588 0.000364 -0.004131 0Cu 4pz -0.000178 -0.072490 0.035303 -0.010178 0.003166 -0.026068 0Cu 4px -0.001177 -0.031048 -0.003491 0.030114 -0.012245 0.075338 0Cu 4py 0.001694 0.030433 0.073355 0.013465 -0.005150 0.006880 0Cu 4dz2 0.103509 0.040756 -0.008148 -0.007422 0.012957 0.082523 0Cu 4dxz 0.047831 -0.080365 0.047198 -0.038909 0.032249 0.084332 0Cu 4dyz -0.054053 -0.047070 -0.004072 0.012980 -0.002986 0.028926 0Cu 4dx2y2 0.061667 -0.029463 -0.029272 0.062858 -0.049499 -0.114204 0Cu 4dxy 0.005736 0.026579 0.088965 -0.010960 -0.004154 -0.057519 0Cu 1f0 -0.000030 -0.000980 -0.000385 -0.000205 0.000098 -0.000166 0Cu 1f+1 0.000027 -0.000424 0.000070 0.000152 -0.000068 0.000100 0Cu 1f-1 -0.000003 0.000397 -0.001315 0.000014 -0.000007 0.000008 0Cu 1f+2 0.000000 -0.000965 -0.000079 0.000258 -0.000113 0.000166 0Cu 1f-2 -0.000002 -0.000226 -0.000621 0.000068 -0.000027 0.000012 0Cu 1f+3 -0.000009 0.000423 -0.000139 0.000289 -0.000131 0.000184 0Cu 1f-3 -0.000013 0.000016 0.000398 0.000134 -0.000056 0.000041 1Cu 1s -0.000091 -0.000021 0.000024 -0.004540 0.002229 0.004373 1Cu 2s 0.000328 0.000096 -0.000071 0.013997 -0.006760 -0.014629 1Cu 3s -0.000635 -0.000109 0.000201 -0.035811 0.017776 0.032543 1Cu 4s -0.001270 -0.000535 0.000226 -0.037642 0.017187 0.050390 1Cu 5s 0.004857 -0.000720 0.001112 -0.235365 0.135251 0.000453 1Cu 6s 0.020014 -0.014472 -0.004010 1.194879 -0.584343 -1.569575 1Cu 1pz 0.000071 -0.005649 0.002900 -0.000748 0.000610 -0.002792 1Cu 1px -0.000162 -0.002442 -0.000176 0.002230 -0.001689 0.008559 1Cu 1py 0.000003 0.002621 0.005964 0.000358 -0.000297 0.001953 1Cu 2pz -0.000212 0.015760 -0.008060 0.002232 -0.001763 0.007721 1Cu 2px 0.000454 0.006814 0.000459 -0.006598 0.004893 -0.023732 1Cu 2py -0.000019 -0.007301 -0.016677 -0.001106 0.000868 -0.005536 1Cu 3pz 0.000072 0.003501 -0.002081 -0.001181 0.000374 0.002499 1Cu 3px 0.000068 0.001471 0.000388 0.003019 -0.001173 -0.007025 1Cu 3py 0.000104 -0.001725 -0.003351 0.000949 -0.000288 -0.000411 1Cu 1dz2 -0.059808 0.003451 -0.000668 0.019743 -0.010661 -0.005223 1Cu 1dxz -0.027126 -0.004325 0.001028 0.024061 -0.013438 -0.006009 1Cu 1dyz 0.026981 -0.000519 -0.001434 0.004770 -0.002999 -0.002559 1Cu 1dx2y2 -0.042823 -0.001736 -0.000978 -0.034612 0.019908 0.010642 1Cu 1dxy -0.007263 0.000713 0.004667 -0.017132 0.009653 0.008336 1Cu 2dz2 -0.030789 0.001436 0.000099 0.011136 -0.005981 -0.002784 1Cu 2dxz -0.013960 -0.001711 0.000092 0.013555 -0.007530 -0.003152 1Cu 2dyz 0.013719 0.000039 -0.000600 0.002739 -0.001659 -0.001254 1Cu 2dx2y2 -0.022142 -0.000439 -0.000390 -0.019345 0.011033 0.005459 1Cu 2dxy -0.003825 -0.000090 0.001573 -0.009530 0.005327 0.004246 1Cu 3dz2 -0.011110 0.003969 -0.002894 0.000305 -0.000307 -0.003933 1Cu 3dxz -0.004973 -0.005214 0.003529 0.001402 -0.000783 -0.006048 1Cu 3dyz 0.006068 -0.001958 -0.001636 -0.000439 -0.000089 -0.001340 1Cu 3dx2y2 -0.007594 -0.003717 -0.001170 -0.002888 0.001742 0.009801 1Cu 3dxy -0.001019 0.003344 0.007171 -0.001067 0.000642 0.004020 1Cu 4pz -0.000223 -0.071360 0.034720 0.009711 -0.002765 -0.030241 1Cu 4px 0.000931 -0.030716 -0.003272 -0.027443 0.011062 0.088597 1Cu 4py -0.001248 0.030498 0.072194 -0.013577 0.004773 0.009746 1Cu 4dz2 0.104131 -0.041645 0.008647 -0.007257 0.013586 -0.084647 1Cu 4dxz 0.048912 0.081039 -0.047901 -0.042257 0.034904 -0.081437 1Cu 4dyz -0.054476 0.047731 0.003683 0.016819 -0.004288 -0.034703 1Cu 4dx2y2 0.062597 0.028338 0.028528 0.066694 -0.053316 0.110611 1Cu 4dxy 0.005282 -0.027730 -0.090025 -0.006923 -0.006223 0.053469 1Cu 1f0 0.000022 -0.000964 -0.000381 0.000205 -0.000093 -0.000155 1Cu 1f+1 -0.000029 -0.000424 0.000069 -0.000149 0.000068 0.000090 1Cu 1f-1 -0.000000 0.000394 -0.001285 -0.000014 0.000011 0.000008 1Cu 1f+2 -0.000009 -0.000941 -0.000088 -0.000253 0.000116 0.000156 1Cu 1f-2 0.000003 -0.000215 -0.000607 -0.000064 0.000031 0.000005 1Cu 1f+3 0.000013 0.000410 -0.000140 -0.000285 0.000132 0.000168 1Cu 1f-3 0.000013 0.000019 0.000399 -0.000139 0.000059 0.000029 2C 1s 0.000316 0.001892 -0.001597 0.011891 -0.004645 0.000909 2C 2s 0.000532 0.004158 -0.003729 0.026648 -0.010531 0.002036 2C 3s 0.001986 -0.008867 0.011457 -0.069355 0.029500 -0.005816 2C 4s -0.020136 -0.002448 -0.020676 0.042302 -0.027765 0.004974 2C 5s 0.175771 0.037160 0.112511 -1.131439 0.566917 -0.111356 2C 1pz -0.004845 -0.007823 0.006465 -0.000523 0.000526 0.004375 2C 1px -0.001712 -0.001396 0.002224 0.001201 0.001966 -0.010635 2C 1py -0.000296 -0.005941 -0.000325 -0.008072 -0.006549 -0.000143 2C 2pz -0.002406 -0.007068 0.005928 -0.015627 0.006006 -0.004444 2C 2px -0.000960 -0.003146 0.000491 -0.003693 0.000765 -0.000683 2C 2py -0.002384 -0.002617 0.004440 -0.010908 -0.000436 -0.005388 2C 3pz 0.032261 0.031755 0.035054 -0.010156 0.042172 -0.027633 2C 3px 0.011095 0.016070 0.025173 0.018805 0.020077 0.092946 2C 3py -0.015608 -0.052574 -0.040836 -0.096949 -0.017056 0.035796 2C 1dz2 0.006361 0.008168 0.004251 0.002019 0.006593 0.000156 2C 1dxz 0.005093 0.006560 0.003567 0.002000 0.005157 -0.000092 2C 1dyz -0.005248 -0.006612 -0.003843 -0.003401 -0.004743 -0.000800 2C 1dx2y2 0.001827 0.002281 0.001026 0.000940 0.001636 -0.000431 2C 1dxy -0.002031 -0.002618 -0.001551 -0.001176 -0.001886 0.000843 2C 2dz2 0.021801 0.025190 0.014709 0.002978 0.021844 -0.007325 2C 2dxz 0.016245 0.019143 0.011731 0.003578 0.017567 0.006887 2C 2dyz -0.018626 -0.022142 -0.010173 -0.014091 -0.013935 0.000014 2C 2dx2y2 0.008014 0.008111 0.003057 0.004735 0.002963 0.004571 2C 2dxy -0.005352 -0.007006 -0.003639 -0.004568 -0.005272 0.001550 2C 1f0 0.002875 0.003182 0.001484 0.001786 0.002104 -0.000097 2C 1f+1 0.000560 0.000472 0.000135 -0.000426 0.000612 0.000384 2C 1f-1 0.000361 0.000815 0.000178 0.002026 -0.000252 -0.000316 2C 1f+2 0.003038 0.003271 0.001900 0.000872 0.002787 0.000059 2C 1f-2 0.000730 0.001103 0.000288 0.002924 -0.000357 0.001217 2C 1f+3 0.000134 0.000000 0.000337 -0.001921 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0.001710 -0.000257 -0.000193 3C 1f-3 0.000917 0.000346 -0.000803 0.000657 -0.001020 0.000376 4C 1s -0.000446 -0.001500 0.001579 -0.003519 0.001286 -0.000262 4C 2s -0.000950 -0.003568 0.003857 -0.008115 0.002972 -0.000645 4C 3s 0.000196 0.014210 -0.019490 0.041513 -0.021624 0.002356 4C 4s 0.010706 -0.047856 0.076311 -0.173409 0.102868 -0.007534 4C 5s -0.094945 0.064162 -0.218691 -0.045045 0.026196 0.066796 4C 1pz 0.098544 0.123946 0.060561 0.050584 0.081458 -0.006906 4C 1px 0.064841 0.080278 0.041717 0.028227 0.056233 0.034841 4C 1py -0.166091 -0.205429 -0.110600 -0.054091 -0.153757 0.003721 4C 2pz 0.098028 0.120267 0.079051 0.019540 0.105529 0.017675 4C 2px 0.065532 0.084328 0.045404 0.019741 0.064062 -0.054282 4C 2py -0.171157 -0.220151 -0.109981 -0.078926 -0.145144 -0.014423 4C 3pz 0.154543 0.204809 -0.031419 -0.294983 0.286343 0.122844 4C 3px 0.078694 0.108804 0.007117 -0.031257 0.098026 -0.319955 4C 3py -0.140707 -0.153616 -0.160884 -0.293280 -0.053699 -0.077084 4C 1dz2 -0.004111 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1dz2 -0.004202 -0.001998 0.005380 0.004898 0.003218 0.000266 5C 1dxz -0.002066 -0.001481 0.002303 0.002258 0.001511 -0.001019 5C 1dyz 0.002067 0.002628 -0.000973 0.003117 -0.003491 -0.001198 5C 1dx2y2 -0.002638 -0.000951 0.003298 0.000644 0.003063 -0.000456 5C 1dxy -0.000266 0.000646 0.000916 0.001286 0.000000 0.001541 5C 2dz2 -0.002895 -0.004647 0.011453 0.023055 -0.005133 0.000449 5C 2dxz -0.000490 -0.002189 0.005538 0.015944 -0.006779 -0.007389 5C 2dyz 0.000663 0.000631 -0.003504 0.021299 -0.014702 -0.003402 5C 2dx2y2 -0.004665 -0.007945 0.008018 -0.018759 0.019536 -0.001422 5C 2dxy -0.001135 -0.000855 -0.000110 -0.005133 0.004140 0.012401 5C 1f0 0.000441 0.000611 -0.000504 0.001035 -0.001442 -0.000979 5C 1f+1 0.001053 0.001757 -0.001342 0.001658 -0.003078 0.000710 5C 1f-1 0.001012 0.000316 -0.001107 -0.000483 -0.000476 -0.000849 5C 1f+2 -0.001043 -0.000976 0.001455 -0.000181 0.001813 -0.000152 5C 1f-2 0.000117 -0.000790 -0.000784 -0.002995 0.001751 0.002129 5C 1f+3 0.000132 0.001144 0.000803 0.003524 -0.001890 0.000059 5C 1f-3 0.000328 -0.000512 -0.001812 -0.004231 0.001102 -0.000447 6C 1s 0.000162 0.001602 0.001433 -0.003491 0.001241 -0.000226 6C 2s 0.000351 0.003897 0.003436 -0.008037 0.002847 -0.000559 6C 3s 0.001122 -0.019720 -0.013869 0.040401 -0.021257 0.002699 6C 4s -0.011833 0.077035 0.047267 -0.167969 0.101905 -0.009524 6C 5s 0.065479 -0.207796 -0.083393 -0.005289 0.029028 0.044921 6C 1pz -0.164231 0.111616 -0.206613 0.065459 0.152364 -0.010891 6C 1px -0.030459 0.021715 -0.037608 0.009768 0.029272 0.031720 6C 1py -0.109136 0.070036 -0.140493 0.062349 0.092745 0.008083 6C 2pz -0.168398 0.113456 -0.222409 0.093152 0.143727 0.017556 6C 2px -0.030046 0.011821 -0.039310 0.016511 0.024757 -0.051314 6C 2py -0.110822 0.087996 -0.138371 0.030875 0.118067 -0.010870 6C 3pz -0.140883 0.157698 -0.168380 0.269534 0.075340 0.094383 6C 3px -0.008075 0.048097 -0.013784 0.139130 -0.031284 -0.309650 6C 3py -0.168929 -0.036128 -0.215851 -0.273557 0.285325 -0.067614 6C 1dz2 -0.004157 0.002004 -0.005298 0.004897 0.003177 -0.000392 6C 1dxz -0.002138 0.001607 -0.002384 0.002293 0.001608 0.000847 6C 1dyz 0.002049 -0.002615 0.000994 0.003115 -0.003489 0.001204 6C 1dx2y2 -0.002645 0.001013 -0.003261 0.000643 0.003070 0.000702 6C 1dxy -0.000331 -0.000665 -0.001052 0.001342 0.000080 -0.001448 6C 2dz2 -0.002739 0.004644 -0.011239 0.023052 -0.005289 -0.001359 6C 2dxz -0.000719 0.002325 -0.005618 0.015903 -0.006555 0.006751 6C 2dyz 0.000618 -0.000675 0.003472 0.021365 -0.014693 0.002566 6C 2dx2y2 -0.004732 0.007923 -0.008173 -0.018633 0.019617 0.002587 6C 2dxy -0.001211 0.000966 -0.000030 -0.005399 0.004435 -0.012280 6C 1f0 -0.000484 0.000668 -0.000548 -0.001056 0.001509 -0.000951 6C 1f+1 -0.001012 0.001729 -0.001308 -0.001633 0.003021 0.000772 6C 1f-1 -0.000984 0.000293 -0.001079 0.000476 0.000451 -0.000847 6C 1f+2 0.001068 -0.001051 0.001454 0.000206 -0.001853 -0.000170 6C 1f-2 -0.000151 -0.000775 -0.000800 0.003034 -0.001742 0.002086 6C 1f+3 -0.000168 0.001132 0.000728 -0.003482 0.001909 0.000136 6C 1f-3 -0.000341 -0.000540 -0.001822 0.004251 -0.001100 -0.000533 7C 1s -0.000439 0.001489 -0.001587 -0.003510 0.001283 0.000542 7C 2s -0.000930 0.003543 -0.003874 -0.008092 0.002967 0.001288 7C 3s 0.000143 -0.014281 0.019471 0.041392 -0.021593 -0.005389 7C 4s 0.010717 0.048697 -0.076073 -0.173178 0.102824 0.015409 7C 5s -0.093565 -0.065434 0.218188 -0.044888 0.026676 -0.051059 7C 1pz -0.097294 0.124017 0.060389 -0.051256 -0.081644 -0.005931 7C 1px -0.064443 0.081128 0.041684 -0.027812 -0.057236 0.034907 7C 1py 0.164304 -0.206082 -0.110499 0.055155 0.154465 0.004927 7C 2pz -0.096738 0.120067 0.078943 -0.019800 -0.105985 0.016244 7C 2px -0.065235 0.085762 0.045075 -0.021195 -0.064356 -0.054891 7C 2py 0.169150 -0.220594 -0.109950 0.079584 0.145980 -0.015335 7C 3pz -0.152524 0.203580 -0.031408 0.297307 -0.287926 0.100576 7C 3px -0.076636 0.110135 0.003736 0.025161 -0.093751 -0.323728 7C 3py 0.140230 -0.155169 -0.162065 0.292967 0.056317 -0.090952 7C 1dz2 -0.004051 0.005199 0.001490 -0.003095 -0.003665 -0.000696 7C 1dxz -0.001756 0.001940 0.000876 0.000255 -0.002284 0.001178 7C 1dyz 0.002077 -0.001129 -0.002866 -0.002581 0.003421 0.000031 7C 1dx2y2 -0.003218 0.003730 0.001976 -0.004108 -0.002094 0.000646 7C 1dxy -0.000465 0.000974 -0.000169 -0.002387 0.000364 0.001741 7C 2dz2 -0.003830 0.010444 0.007239 0.001562 -0.010845 -0.009861 7C 2dxz -0.001623 0.004422 0.004352 0.015823 -0.014488 0.008026 7C 2dyz 0.000310 -0.003772 -0.000568 -0.015896 0.010388 -0.001281 7C 2dx2y2 -0.002557 0.009225 0.002685 -0.027511 0.011336 0.005706 7C 2dxy -0.000828 0.001729 0.000614 -0.019187 0.009779 0.008082 7C 1f0 0.000256 0.000523 -0.000411 -0.002014 0.000684 0.000399 7C 1f+1 -0.000226 0.001490 -0.000775 -0.004399 0.001596 -0.000141 7C 1f-1 0.000230 0.000005 -0.000499 -0.001081 0.000803 0.000986 7C 1f+2 0.000607 -0.001365 0.000822 0.003420 -0.001590 0.000742 7C 1f-2 0.000971 -0.001365 -0.000786 0.000233 0.001334 -0.001731 7C 1f+3 -0.001159 0.001710 0.001062 -0.000172 -0.001801 0.000725 7C 1f-3 0.000905 -0.000992 -0.001783 -0.002727 0.003450 0.001592 8C 1s 0.000062 -0.001639 -0.001822 0.011961 -0.004688 0.000835 8C 2s 0.000316 -0.003823 -0.003994 0.026815 -0.010636 0.001867 8C 3s -0.004174 0.011958 0.008123 -0.070186 0.030471 -0.005824 8C 4s 0.020508 -0.021820 0.003520 0.045270 -0.030988 0.006025 8C 5s -0.192088 0.104138 -0.023735 -1.156349 0.560296 -0.108460 8C 1pz 0.000167 0.000506 -0.005579 0.007687 0.006649 0.002757 8C 1px -0.000668 -0.000841 -0.002909 0.002825 0.001849 -0.011405 8C 1py 0.004755 0.006763 0.007526 -0.000026 0.001143 -0.000491 8C 2pz -0.001403 -0.003986 -0.002351 0.012105 0.000156 0.002929 8C 2px -0.000366 -0.003250 -0.001564 0.006411 -0.001623 0.003558 8C 2py 0.000535 0.005571 0.007115 -0.017681 0.005945 -0.004790 8C 3pz -0.017327 0.043097 -0.057375 0.097243 0.021902 -0.035406 8C 3px 0.003155 0.011404 -0.006293 0.043944 -0.005845 0.077405 8C 3py -0.026250 0.036875 -0.025175 -0.003815 0.037821 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32O 1py -0.000947 -0.006199 -0.011394 -0.030542 0.016756 0.060958 32O 2pz 0.000168 0.003605 -0.001294 -0.010322 0.005891 0.014513 32O 2px 0.001777 0.000841 -0.001590 0.025875 -0.015225 -0.037425 32O 2py -0.000629 -0.003689 -0.006374 -0.029737 0.015550 0.049541 32O 3pz 0.001786 0.035993 -0.020145 0.015317 -0.006236 0.007498 32O 3px 0.006970 0.022893 -0.003985 -0.051563 0.021746 -0.006326 32O 3py -0.005691 -0.017940 -0.034228 -0.052488 0.029864 0.116681 32O 1dz2 0.000198 0.000282 -0.000115 0.000497 -0.000299 -0.000957 32O 1dxz 0.000149 -0.000313 0.000148 0.000191 -0.000147 -0.000418 32O 1dyz -0.000065 -0.000100 -0.000151 -0.000063 0.000029 0.000090 32O 1dx2y2 0.000092 -0.000160 0.000029 0.000415 -0.000163 -0.000667 32O 1dxy -0.000059 0.000136 0.000426 0.000180 -0.000081 -0.000221 32O 2dz2 0.000744 0.000726 -0.000110 0.002551 -0.001593 -0.005119 32O 2dxz 0.000533 -0.001136 0.000249 0.002756 -0.001623 -0.004181 32O 2dyz -0.000651 0.001531 -0.000622 0.000102 -0.000026 0.000006 32O 2dx2y2 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0.020528 0.036200 -0.027806 33O 1py -0.084805 0.106104 0.067830 -0.026219 -0.097609 0.005700 33O 2pz 0.045563 -0.065175 -0.012297 0.043919 0.032592 0.006223 33O 2px 0.032407 -0.039085 -0.021511 0.017121 0.033523 -0.023708 33O 2py -0.077209 0.089761 0.059594 -0.019449 -0.086551 0.000392 33O 3pz 0.055140 -0.122598 -0.002746 0.119057 0.021510 0.145479 33O 3px 0.033432 -0.043512 -0.043656 -0.088108 0.099358 -0.104668 33O 3py -0.074805 0.125771 0.089905 -0.030039 -0.110976 0.065700 33O 1dz2 -0.001806 0.001804 0.001307 -0.000561 -0.001213 0.000411 33O 1dxz 0.000233 -0.000429 -0.000326 0.000408 0.000110 -0.000147 33O 1dyz 0.001391 -0.001727 -0.000500 0.000325 0.001016 0.000343 33O 1dx2y2 -0.000046 -0.000111 -0.000242 -0.000311 0.000254 -0.000236 33O 1dxy -0.001547 0.002022 0.000930 -0.000719 -0.001167 -0.000244 33O 2dz2 -0.006198 0.008624 0.004298 -0.001967 -0.005087 0.000731 33O 2dxz -0.000043 0.002511 -0.001897 -0.006609 0.003846 -0.008667 33O 2dyz 0.004399 -0.005165 -0.004781 0.001196 0.003302 0.000461 33O 2dx2y2 0.000169 0.000407 0.001536 0.004522 -0.002694 0.005931 33O 2dxy -0.005774 0.007382 0.002153 -0.002122 -0.004340 -0.001320 33O 1f0 -0.000201 0.000154 0.000013 -0.000180 -0.000025 -0.000138 33O 1f+1 0.000515 -0.000542 -0.000630 -0.000111 0.000605 -0.000530 33O 1f-1 0.000215 -0.000427 0.000125 0.000060 0.000176 0.000222 33O 1f+2 0.000075 -0.000313 0.000014 0.000401 -0.000080 0.000512 33O 1f-2 -0.000620 0.000798 0.000369 -0.000269 -0.000447 -0.000288 33O 1f+3 0.000025 -0.000053 0.000104 0.000070 -0.000110 0.000216 33O 1f-3 -0.000503 0.000765 0.000244 -0.000269 -0.000371 -0.000074 34O 1s 0.000307 -0.003341 -0.001866 0.009407 -0.004458 -0.006410 34O 2s 0.000790 -0.008266 -0.004559 0.023237 -0.011014 -0.015999 34O 3s -0.002070 0.016580 0.008051 -0.044163 0.021333 0.032463 34O 4s 0.001581 0.005024 0.009217 -0.042434 0.018707 0.020286 34O 5s -0.000575 0.075236 0.032504 0.019811 -0.035550 -0.015559 34O 1pz 0.085634 -0.067711 0.108022 -0.033311 -0.096302 0.006410 34O 1px 0.017619 -0.020829 0.018267 -0.002908 -0.021510 -0.029310 34O 1py 0.058741 -0.025294 0.087401 -0.051890 -0.053007 0.002184 34O 2pz 0.077913 -0.059647 0.091268 -0.024064 -0.085522 0.007684 34O 2px 0.016738 -0.021241 0.015425 0.001139 -0.024136 -0.021961 34O 2py 0.052234 -0.019078 0.073804 -0.049044 -0.041772 -0.003798 34O 3pz 0.077074 -0.081627 0.133656 -0.064178 -0.097297 -0.020914 34O 3px 0.021118 -0.049348 0.007467 0.114413 -0.084031 -0.161189 34O 3py 0.056679 -0.019492 0.119863 -0.070885 -0.060655 0.084502 34O 1dz2 -0.000392 0.000210 -0.000095 0.000298 -0.000008 0.000153 34O 1dxz -0.002104 0.001136 -0.002655 0.001002 0.001516 -0.000292 34O 1dyz 0.000732 -0.000158 0.000822 -0.000158 -0.000473 0.000056 34O 1dx2y2 -0.000865 0.000577 -0.000784 -0.000081 0.000704 0.000131 34O 1dxy -0.001213 0.001170 -0.001325 0.000477 0.000880 0.000581 34O 2dz2 -0.001409 0.002223 -0.002741 -0.002607 0.003117 0.004886 34O 2dxz -0.007210 0.004879 -0.008959 0.000953 0.006401 0.001242 34O 2dyz 0.001825 -0.003688 0.001832 -0.000038 -0.001350 -0.000538 34O 2dx2y2 -0.003093 0.000108 -0.006244 0.007122 -0.000838 -0.008832 34O 2dxy -0.004296 0.003094 -0.004384 -0.000220 0.004385 0.002901 34O 1f0 0.000476 -0.000157 0.000724 -0.000122 -0.000423 -0.000022 34O 1f+1 0.000131 0.000118 0.000339 -0.000230 0.000036 0.000513 34O 1f-1 0.000011 0.000050 -0.000185 0.000122 0.000038 -0.000162 34O 1f+2 -0.000569 0.000500 -0.000672 0.000192 0.000471 0.000090 34O 1f-2 0.000238 -0.000033 0.000275 0.000025 -0.000188 0.000100 34O 1f+3 0.000351 -0.000128 0.000480 -0.000365 -0.000136 0.000419 34O 1f-3 0.000399 -0.000573 0.000408 0.000157 -0.000480 -0.000484 35O 1s 0.000129 -0.001853 0.003360 0.009777 -0.004715 -0.008078 35O 2s 0.000301 -0.004519 0.008287 0.024193 -0.011676 -0.020165 35O 3s -0.000293 0.008018 -0.016073 -0.046678 0.022905 0.041291 35O 4s -0.001741 0.008637 -0.007631 -0.040085 0.018051 0.020232 35O 5s -0.000995 0.029195 -0.080819 0.008166 -0.024406 0.013292 35O 1pz 0.053802 -0.079346 -0.021296 0.043010 0.048675 0.006030 35O 1px 0.033311 -0.045991 -0.016499 0.020688 0.031913 -0.031190 35O 1py -0.087620 0.109332 0.071054 -0.029034 -0.099656 -0.005573 35O 2pz 0.047154 -0.066982 -0.015381 0.042970 0.037170 0.009393 35O 2px 0.029440 -0.039792 -0.012253 0.019741 0.023681 -0.026829 35O 2py -0.079737 0.092006 0.063118 -0.019112 -0.090301 -0.002937 35O 3pz 0.057056 -0.103529 -0.023213 0.037633 0.066348 -0.073738 35O 3px 0.034312 -0.071564 -0.010481 0.157504 -0.028947 -0.159756 35O 3py -0.077144 0.126685 0.090585 0.008289 -0.134751 -0.105745 35O 1dz2 -0.000756 0.000585 0.000388 -0.000104 -0.000464 0.000027 35O 1dxz -0.001308 0.001334 0.001047 -0.000299 -0.000913 -0.000281 35O 1dyz -0.000045 0.000064 0.000487 -0.000109 -0.000142 -0.000254 35O 1dx2y2 -0.001818 0.002127 0.001000 -0.000939 -0.001133 0.000046 35O 1dxy 0.001265 -0.001747 -0.000639 0.000192 0.001142 -0.000255 35O 2dz2 -0.002859 0.005835 0.000764 -0.004769 -0.000152 0.006345 35O 2dxz -0.004491 0.005390 0.003824 -0.001439 -0.003639 -0.000637 35O 2dyz -0.000414 0.000445 -0.001986 -0.000302 -0.000471 0.000476 35O 2dx2y2 -0.006345 0.008020 0.005196 0.003315 -0.008240 -0.006645 35O 2dxy 0.004807 -0.005807 -0.002063 0.005723 0.000991 -0.007569 35O 1f0 0.000350 -0.000522 -0.000418 -0.000000 0.000431 0.000181 35O 1f+1 -0.000041 0.000085 -0.000138 -0.000290 0.000133 0.000450 35O 1f-1 -0.000206 0.000206 0.000262 -0.000253 -0.000061 0.000209 35O 1f+2 -0.000327 0.000285 0.000180 0.000101 -0.000311 -0.000093 35O 1f-2 -0.000150 0.000039 0.000276 0.000074 -0.000156 -0.000291 35O 1f+3 0.000852 -0.001134 -0.000518 0.000180 0.000781 0.000080 35O 1f-3 -0.000245 0.000512 -0.000100 -0.000441 0.000066 0.000764 108 109 110 111 112 113 0.03901 0.05530 0.05618 0.06111 0.07306 0.10604 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.008384 -0.000092 0.000488 0.011952 0.000247 -0.000087 0Cu 2s 0.026082 0.000291 -0.001515 -0.038009 -0.000806 0.000324 0Cu 3s -0.065802 -0.000714 0.003847 0.092447 0.001875 -0.000595 0Cu 4s -0.073160 -0.000885 0.004544 0.115885 0.002637 -0.001346 0Cu 5s 0.413084 0.009869 0.005579 -0.878906 -0.014247 0.037979 0Cu 6s -0.134761 -0.050137 -0.504520 0.592495 -0.001015 -0.078330 0Cu 1pz 0.010813 0.003900 -0.000809 -0.007410 0.000031 -0.000122 0Cu 1px -0.033826 0.001280 -0.000139 0.023222 0.000214 0.000078 0Cu 1py -0.007151 -0.000884 -0.004314 0.004715 0.000073 -0.000547 0Cu 2pz -0.030437 -0.010759 0.002366 0.020878 -0.000036 0.000629 0Cu 2px 0.095328 -0.003578 0.000390 -0.065379 -0.000600 -0.000161 0Cu 2py 0.020348 0.002555 0.012019 -0.013137 -0.000187 0.001709 0Cu 3pz -0.004366 -0.004668 -0.000458 0.003054 -0.000482 -0.001875 0Cu 3px 0.012667 -0.001073 0.000156 -0.010211 -0.000088 -0.000285 0Cu 3py 0.000792 -0.000145 0.004047 -0.003537 -0.000234 -0.001459 0Cu 1dz2 0.035720 -0.000370 0.000327 -0.041301 -0.005919 -0.000151 0Cu 1dxz 0.048733 0.001593 -0.001847 -0.054916 -0.001725 -0.000462 0Cu 1dyz 0.008973 0.001462 0.000049 -0.010910 -0.011089 0.000025 0Cu 1dx2y2 -0.072190 0.000492 0.001097 0.082029 -0.001523 -0.000673 0Cu 1dxy -0.027312 -0.000950 -0.000939 0.035913 -0.004139 0.001323 0Cu 2dz2 0.018430 -0.002514 0.001034 -0.021166 -0.002797 0.000314 0Cu 2dxz 0.024934 0.004115 -0.002561 -0.028253 -0.000954 -0.001409 0Cu 2dyz 0.004781 0.001571 0.001243 -0.005466 -0.005593 -0.001202 0Cu 2dx2y2 -0.036989 0.002073 0.001932 0.042181 -0.000695 -0.001133 0Cu 2dxy -0.014539 -0.001664 -0.004826 0.018228 -0.002065 0.000363 0Cu 3dz2 0.006366 0.015698 -0.005226 -0.009832 -0.000234 -0.002374 0Cu 3dxz 0.009925 -0.021174 0.008871 -0.012808 -0.000275 0.007711 0Cu 3dyz 0.001008 -0.003190 -0.007948 -0.003144 0.000626 0.011156 0Cu 3dx2y2 -0.014225 -0.010997 -0.007610 0.018800 0.000262 0.005918 0Cu 3dxy -0.003681 0.007386 0.027327 0.008825 0.000435 0.002959 0Cu 4pz 0.085278 0.090015 -0.000033 -0.062899 0.011872 0.032407 0Cu 4px -0.257396 0.026532 0.015140 0.214986 0.003831 0.002130 0Cu 4py -0.038295 0.000305 -0.084861 0.061286 0.001695 0.020003 0Cu 4dz2 -0.016612 -0.025859 0.019121 -0.028607 0.121560 -0.031260 0Cu 4dxz -0.041696 0.104990 0.004873 -0.059289 -0.010088 -0.031472 0Cu 4dyz 0.004323 0.150434 0.017699 -0.004437 0.419283 -0.190802 0Cu 4dx2y2 0.066184 0.045137 -0.023433 0.092839 0.042095 -0.028162 0Cu 4dxy -0.034093 0.028449 -0.163663 -0.028631 0.150403 -0.091318 0Cu 1f0 -0.000228 -0.000042 0.000076 0.000392 0.000013 -0.000101 0Cu 1f+1 0.000199 -0.000148 0.000038 -0.000320 -0.000038 -0.000049 0Cu 1f-1 0.000042 -0.000066 0.000108 -0.000061 -0.000014 -0.000027 0Cu 1f+2 0.000287 0.000158 -0.000081 -0.000487 -0.000006 -0.000046 0Cu 1f-2 0.000170 0.000079 0.000122 -0.000179 0.000006 0.000038 0Cu 1f+3 0.000355 -0.000106 -0.000138 -0.000555 -0.000003 0.000009 0Cu 1f-3 0.000330 0.000020 0.000171 -0.000340 -0.000001 -0.000026 1Cu 1s -0.007805 -0.000046 -0.000443 0.010917 0.000227 0.000100 1Cu 2s 0.024481 0.000148 0.001378 -0.035120 -0.000772 -0.000234 1Cu 3s -0.060892 -0.000355 -0.003483 0.083716 0.001669 0.000922 1Cu 4s -0.070119 -0.000441 -0.004115 0.109655 0.002756 0.000120 1Cu 5s 0.378196 0.000487 -0.012132 -0.825962 -0.013536 0.027292 1Cu 6s -0.054997 0.041512 0.511044 0.513595 -0.010230 -0.069229 1Cu 1pz -0.010848 0.003759 -0.000826 0.007611 -0.000009 0.000141 1Cu 1px 0.033936 0.001589 -0.000105 -0.023663 -0.000209 0.000169 1Cu 1py 0.007161 -0.000787 -0.004265 -0.004807 -0.000081 0.000596 1Cu 2pz 0.030506 -0.010318 0.002408 -0.021423 -0.000026 -0.000686 1Cu 2px -0.095535 -0.004433 0.000295 0.066567 0.000590 -0.000551 1Cu 2py -0.020350 0.002271 0.011825 0.013386 0.000205 -0.001842 1Cu 3pz 0.004479 -0.004783 -0.000455 -0.003212 0.000468 0.001868 1Cu 3px -0.013081 -0.001262 0.000168 0.010478 0.000049 0.000296 1Cu 3py -0.000933 -0.000127 0.004274 0.003579 0.000268 0.001416 1Cu 1dz2 0.039614 0.000876 -0.000413 -0.045278 -0.008722 0.000291 1Cu 1dxz 0.054113 -0.001053 0.001932 -0.060360 -0.001530 -0.000714 1Cu 1dyz 0.010023 -0.001782 -0.000119 -0.011945 -0.017926 0.000624 1Cu 1dx2y2 -0.080180 -0.001734 -0.001023 0.090138 -0.002341 -0.000538 1Cu 1dxy -0.030536 0.000382 0.001228 0.039314 -0.006832 0.001354 1Cu 2dz2 0.020606 0.002753 -0.001062 -0.023234 -0.004450 0.000510 1Cu 2dxz 0.027906 -0.003798 0.002576 -0.031200 -0.000830 -0.001590 1Cu 2dyz 0.005397 -0.001767 -0.001253 -0.005967 -0.009650 -0.000882 1Cu 2dx2y2 -0.041383 -0.002722 -0.001877 0.046476 -0.001226 -0.001086 1Cu 2dxy -0.016337 0.001383 0.004955 0.020124 -0.003650 0.000311 1Cu 3dz2 0.007631 -0.015545 0.004984 -0.011647 -0.002094 -0.001964 1Cu 3dxz 0.011913 0.020986 -0.008678 -0.014511 -0.000121 0.007976 1Cu 3dyz 0.001136 0.002930 0.007710 -0.003833 -0.004063 0.011683 1Cu 3dx2y2 -0.017305 0.010659 0.007649 0.022004 -0.000046 0.006046 1Cu 3dxy -0.004578 -0.007642 -0.027050 0.009714 -0.001456 0.003658 1Cu 4pz -0.085614 0.086216 0.001889 0.065694 -0.011551 -0.031738 1Cu 4px 0.258851 0.028673 0.014840 -0.219081 -0.003252 -0.000504 1Cu 4py 0.039413 0.000436 -0.082765 -0.062080 -0.002147 -0.020114 1Cu 4dz2 -0.013341 0.025996 -0.018267 -0.027813 0.118705 -0.034770 1Cu 4dxz -0.039771 -0.103234 -0.007831 -0.060455 -0.011247 -0.030613 1Cu 4dyz 0.006483 -0.151111 -0.014251 -0.004846 0.414297 -0.198634 1Cu 4dx2y2 0.064338 -0.045196 0.025368 0.089973 0.043149 -0.031557 1Cu 4dxy -0.037753 -0.027967 0.163657 -0.025820 0.150576 -0.096984 1Cu 1f0 0.000229 -0.000048 0.000065 -0.000389 -0.000019 0.000094 1Cu 1f+1 -0.000201 -0.000152 0.000038 0.000317 0.000044 0.000057 1Cu 1f-1 -0.000045 -0.000057 0.000090 0.000064 0.000007 0.000034 1Cu 1f+2 -0.000288 0.000135 -0.000082 0.000488 0.000003 0.000055 1Cu 1f-2 -0.000169 0.000075 0.000110 0.000175 0.000007 -0.000038 1Cu 1f+3 -0.000356 -0.000104 -0.000133 0.000552 0.000000 -0.000004 1Cu 1f-3 -0.000332 0.000014 0.000170 0.000342 -0.000006 0.000023 2C 1s 0.010684 -0.019838 0.022719 0.008423 0.023217 -0.003727 2C 2s 0.023833 -0.044842 0.050855 0.018979 0.052165 -0.008316 2C 3s -0.055069 0.126502 -0.128153 -0.064840 -0.138455 0.020032 2C 4s -0.002064 -0.131923 0.055526 0.135252 0.107839 -0.014279 2C 5s -0.949325 2.545718 -2.861109 -1.899535 -3.683919 0.798872 2C 1pz -0.003790 -0.042476 0.031593 0.047227 0.052544 -0.002321 2C 1px 0.002827 -0.013537 0.010300 0.021069 0.008452 -0.042128 2C 1py -0.002804 0.001293 0.022583 0.007157 0.026259 0.006243 2C 2pz -0.026575 0.033076 -0.060569 0.016622 -0.035504 0.001153 2C 2px -0.010768 0.008338 -0.007550 -0.002502 -0.003897 -0.007741 2C 2py -0.009785 0.015574 -0.045098 0.014036 -0.033532 -0.004821 2C 3pz -0.029297 -0.048382 -0.034778 0.019426 -0.237383 0.197021 2C 3px 0.031595 -0.031784 0.013420 0.147838 -0.062408 -0.241549 2C 3py -0.060897 0.147933 -0.125153 -0.281609 -0.193214 0.181289 2C 1dz2 -0.000459 0.001438 -0.001339 -0.000498 -0.000212 -0.001724 2C 1dxz -0.000151 0.000258 0.000084 0.001101 -0.000059 -0.000473 2C 1dyz -0.000854 0.001700 -0.002751 -0.002390 -0.000425 -0.000091 2C 1dx2y2 -0.000058 -0.000085 -0.000116 -0.002108 0.000321 0.001724 2C 1dxy -0.000175 0.000433 -0.001031 -0.001316 -0.000115 -0.000748 2C 2dz2 -0.007030 0.019497 -0.037670 -0.011269 -0.038248 0.003644 2C 2dxz -0.003536 0.002043 -0.023580 -0.002279 -0.018776 -0.014347 2C 2dyz -0.009882 0.041096 -0.038079 -0.017106 -0.050324 0.021877 2C 2dx2y2 0.003307 0.000163 0.016447 -0.001679 0.016000 0.014469 2C 2dxy 0.001616 0.019275 -0.003623 -0.001760 -0.013670 -0.018036 2C 1f0 0.000297 -0.001474 0.001436 0.000751 0.001570 0.001781 2C 1f+1 -0.000314 0.002667 -0.000664 -0.000384 -0.002243 -0.000361 2C 1f-1 0.001145 -0.003218 0.001465 0.002713 0.002093 -0.001843 2C 1f+2 0.000189 -0.000443 -0.000390 -0.000327 0.000187 -0.002451 2C 1f-2 0.001855 -0.006504 0.005553 0.003874 0.006744 -0.000788 2C 1f+3 -0.001909 0.005446 -0.006655 -0.003529 -0.006820 0.001829 2C 1f-3 0.001226 -0.003753 0.005779 0.002750 0.005442 0.001149 3C 1s 0.011129 -0.022588 -0.020170 0.009510 -0.022634 0.004383 3C 2s 0.024813 -0.050589 -0.045609 0.021417 -0.050842 0.009743 3C 3s -0.057879 0.128909 0.128971 -0.071192 0.134744 -0.022316 3C 4s 0.001346 -0.065029 -0.137962 0.139901 -0.105209 0.013003 3C 5s -1.015241 2.890274 2.632486 -2.084064 3.611665 -0.958136 3C 1pz -0.001995 -0.020818 0.002350 0.007696 -0.022838 0.010790 3C 1px -0.003053 -0.009938 -0.001363 0.002365 -0.019075 -0.060187 3C 1py 0.001374 0.033117 0.045508 -0.054708 0.048595 -0.023977 3C 2pz -0.009060 0.043862 0.013803 0.010051 0.032458 -0.005120 3C 2px -0.005365 0.026751 0.012571 0.007361 0.020083 0.007349 3C 2py 0.029398 -0.059565 -0.033768 -0.011352 -0.034699 0.002776 3C 3pz -0.054212 0.117730 0.168665 -0.266128 0.178445 -0.026238 3C 3px -0.048970 0.053513 0.058317 -0.177374 0.068433 -0.604441 3C 3py 0.020087 -0.041247 0.031217 -0.061800 -0.280179 0.096778 3C 1dz2 0.000525 -0.001030 -0.000783 0.002260 0.000382 0.002958 3C 1dxz -0.000150 0.000298 0.000070 0.000779 -0.000022 -0.003071 3C 1dyz 0.000521 -0.002519 -0.001323 0.002448 0.000116 -0.001231 3C 1dx2y2 0.000634 -0.000417 -0.000717 -0.000922 -0.000208 -0.003563 3C 1dxy 0.000319 -0.001380 -0.000946 0.000498 -0.000189 -0.001873 3C 2dz2 0.002818 -0.010075 -0.013841 0.009841 -0.010514 0.028352 3C 2dxz -0.006162 0.019574 0.004002 -0.006850 0.015632 -0.029343 3C 2dyz 0.007674 -0.032027 -0.043677 0.017160 -0.046659 0.011646 3C 2dx2y2 0.008073 -0.043613 -0.012477 0.008971 -0.040339 -0.017538 3C 2dxy 0.006838 -0.025144 -0.020413 0.010576 -0.029579 0.007547 3C 1f0 -0.000252 -0.001496 0.000689 -0.000649 -0.000974 -0.002938 3C 1f+1 0.002243 -0.008148 -0.005811 0.004473 -0.007542 0.001706 3C 1f-1 0.001172 -0.003451 -0.003439 0.002147 -0.003661 0.002258 3C 1f+2 -0.002169 0.005172 0.006639 -0.004469 0.006103 -0.001207 3C 1f-2 0.000099 -0.000464 -0.001311 -0.000186 -0.001362 -0.000069 3C 1f+3 0.000806 -0.003050 -0.002621 0.001976 -0.003038 -0.004023 3C 1f-3 0.000821 -0.001984 -0.003453 0.001345 -0.003365 0.000262 4C 1s 0.005250 0.002540 -0.002469 0.000093 -0.003004 0.000071 4C 2s 0.011476 0.006158 -0.005991 -0.000542 -0.006842 0.000078 4C 3s -0.029691 -0.013231 0.011169 0.017376 0.017546 0.001216 4C 4s -0.036694 0.027968 -0.020911 -0.094142 -0.029350 0.011166 4C 5s 0.576352 -1.067791 1.326853 0.710555 0.886425 -0.073501 4C 1pz -0.020480 -0.000731 -0.001128 -0.002118 -0.002110 0.011080 4C 1px -0.006132 0.000652 -0.007335 -0.006661 0.001486 0.011611 4C 1py -0.009927 -0.006292 0.013192 0.024622 -0.005655 0.003127 4C 2pz -0.003513 0.012841 -0.062740 -0.004057 -0.063536 0.008478 4C 2px -0.009827 -0.015171 0.019806 -0.017486 -0.004103 0.035530 4C 2py 0.000410 0.017154 0.009040 0.014530 -0.047598 0.018777 4C 3pz -0.090735 0.284844 -0.317554 -0.453292 -0.947276 0.341428 4C 3px -0.040468 0.004871 0.039901 -0.153151 -0.134117 0.436482 4C 3py -0.060216 -0.005169 -0.267029 -0.203589 -0.617633 0.307830 4C 1dz2 -0.003134 -0.000071 -0.003198 0.002649 -0.000171 -0.000445 4C 1dxz -0.001640 -0.003100 0.001883 0.003392 0.001755 0.001503 4C 1dyz -0.004469 0.005399 -0.004917 0.001262 -0.001689 -0.000029 4C 1dx2y2 0.001484 0.003125 -0.005669 -0.006774 -0.003085 0.000549 4C 1dxy -0.000723 0.003277 -0.003655 -0.002734 -0.001988 -0.000411 4C 2dz2 -0.001572 -0.005689 0.026294 0.001848 0.024698 -0.009635 4C 2dxz -0.011403 -0.004795 0.029503 -0.000403 0.025647 0.017976 4C 2dyz 0.003991 -0.020767 0.023032 -0.011046 0.018192 0.004818 4C 2dx2y2 0.014104 0.013351 -0.015530 -0.003384 -0.035591 0.002357 4C 2dxy 0.002640 -0.004594 0.004612 -0.011786 -0.008490 0.020972 4C 1f0 0.000198 -0.000664 0.000514 0.000237 0.000926 -0.001043 4C 1f+1 0.000367 -0.000563 0.001583 -0.000026 0.002237 0.000774 4C 1f-1 0.000409 -0.000261 -0.000995 0.000222 -0.000599 -0.000122 4C 1f+2 -0.000113 0.000017 -0.001513 0.000905 -0.001415 -0.000362 4C 1f-2 -0.000026 -0.001255 -0.000192 0.000022 -0.000124 0.001067 4C 1f+3 -0.000007 0.001028 -0.000240 -0.000020 -0.000438 0.000847 4C 1f-3 0.000480 -0.001101 -0.000239 -0.000085 0.001993 -0.000627 5C 1s 0.004992 0.002699 0.002568 -0.000187 0.003397 -0.000419 5C 2s 0.010906 0.006437 0.006217 -0.001151 0.007655 -0.000916 5C 3s -0.028875 -0.009966 -0.012283 0.019157 -0.018343 -0.001153 5C 4s -0.033253 0.005451 0.022074 -0.097393 0.019656 -0.003392 5C 5s 0.598627 -1.341033 -1.144011 0.754052 -0.860031 0.235928 5C 1pz -0.003287 -0.011172 -0.002849 0.025930 0.008011 -0.005791 5C 1px -0.005373 -0.003231 -0.004960 0.007940 0.002566 -0.004199 5C 1py 0.023760 -0.002051 -0.001925 0.005432 -0.001500 0.014721 5C 2pz -0.000817 -0.006512 0.014525 0.007492 0.046879 -0.029590 5C 2px 0.017680 0.030542 0.038414 0.012166 0.036683 0.027074 5C 2py 0.011397 -0.047827 -0.004381 0.016675 -0.063287 0.031863 5C 3pz -0.059619 0.233347 -0.016646 -0.199938 0.541710 -0.342312 5C 3px 0.004909 0.212583 0.112814 -0.105538 0.413509 0.121338 5C 3py 0.123363 -0.267718 -0.282060 0.532924 -0.910111 0.530418 5C 1dz2 0.000543 -0.006182 -0.002905 0.003724 -0.002393 -0.000517 5C 1dxz -0.001485 -0.002624 -0.001330 0.004733 -0.001404 0.000795 5C 1dyz 0.004149 -0.005554 -0.006245 0.000702 -0.002132 0.000680 5C 1dx2y2 0.003136 0.001030 0.003172 -0.005724 0.001943 0.001511 5C 1dxy 0.002384 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-0.000753 -0.000042 0.000122 0.000834 -0.000128 0.000068 31O 1f-2 -0.000104 -0.000386 -0.000433 -0.000346 -0.000050 -0.000016 31O 1f+3 -0.000563 -0.000220 -0.000022 0.000420 0.000097 -0.000079 31O 1f-3 -0.000844 0.000033 -0.000066 0.001001 -0.000124 0.000034 32O 1s -0.018058 0.000195 0.001349 -0.008875 -0.000339 0.000162 32O 2s -0.045073 0.000517 0.003277 -0.022348 -0.000855 0.000477 32O 3s 0.091395 -0.001485 -0.005220 0.048840 0.001786 -0.002242 32O 4s 0.048522 0.002058 -0.009980 0.014448 0.000444 0.005175 32O 5s 0.431894 -0.012219 -0.005057 0.237516 0.011957 -0.016376 32O 1pz 0.010486 -0.032281 0.008465 0.013628 -0.022423 -0.151193 32O 1px -0.029415 -0.011148 -0.002527 -0.036945 -0.008535 -0.051182 32O 1py 0.049427 0.002977 0.017072 0.032977 0.001241 0.000033 32O 2pz 0.005949 -0.008570 -0.000332 0.007479 -0.004944 -0.071338 32O 2px -0.014855 -0.001491 0.005934 -0.019815 -0.002681 -0.023920 32O 2py 0.033328 0.000954 0.005202 0.016564 0.001195 0.000574 32O 3pz 0.022817 -0.127543 0.046495 0.035844 -0.032908 -0.414971 32O 3px -0.062640 -0.054838 -0.061419 -0.101752 -0.010718 -0.143577 32O 3py 0.097003 0.010124 0.071147 0.068460 0.001131 0.000562 32O 1dz2 -0.000594 -0.000226 -0.000126 -0.000584 0.000092 0.000452 32O 1dxz -0.000108 0.000275 -0.000182 -0.000423 0.000015 -0.000597 32O 1dyz 0.000053 0.000173 0.000178 0.000031 0.000272 0.000763 32O 1dx2y2 -0.000720 0.000113 0.000196 0.000063 0.000056 -0.000234 32O 1dxy -0.000077 0.000043 -0.000395 -0.000020 0.000133 0.000383 32O 2dz2 -0.005125 0.000686 -0.000224 -0.004617 0.003183 0.009099 32O 2dxz -0.003554 -0.000661 0.000731 -0.002814 -0.004001 -0.010405 32O 2dyz -0.000249 0.000186 -0.000004 -0.000231 0.005712 0.012507 32O 2dx2y2 -0.000570 -0.000508 -0.001820 -0.001293 -0.001687 -0.004234 32O 2dxy 0.002014 -0.000357 -0.001340 0.001174 0.001991 0.004673 32O 1f0 -0.000146 -0.000287 -0.000003 -0.000258 -0.000002 -0.000907 32O 1f+1 0.000108 -0.000243 0.000112 0.000154 0.000065 -0.000849 32O 1f-1 -0.000032 0.000080 0.000025 -0.000415 0.000424 0.000891 32O 1f+2 0.000001 -0.000146 -0.000016 0.000165 -0.000188 -0.000632 32O 1f-2 -0.000022 -0.000060 -0.000000 -0.000279 -0.000544 -0.001071 32O 1f+3 -0.000170 -0.000013 -0.000190 0.000033 0.000095 0.000132 32O 1f-3 -0.000007 0.000042 -0.000164 -0.000053 0.000287 0.000583 33O 1s 0.004957 0.005611 -0.007683 -0.003925 0.003375 -0.001913 33O 2s 0.012053 0.013917 -0.019073 -0.009421 0.008380 -0.005068 33O 3s -0.019278 -0.026919 0.037481 0.014282 -0.016906 0.013395 33O 4s -0.037207 -0.017201 0.023500 0.028227 -0.012124 -0.007522 33O 5s -0.140968 -0.155184 0.105943 0.045971 0.071413 0.165834 33O 1pz 0.043490 -0.024849 0.002799 -0.068792 -0.020367 0.004857 33O 1px 0.030014 -0.005771 -0.007046 -0.023802 -0.000374 0.025395 33O 1py 0.038191 0.019494 0.021441 -0.043705 -0.014148 -0.001880 33O 2pz 0.034878 -0.024176 -0.005342 -0.056776 -0.012890 0.010923 33O 2px 0.031433 -0.004185 -0.002308 -0.018168 -0.005142 0.010937 33O 2py 0.034023 0.016329 0.012311 -0.036211 -0.006610 -0.005413 33O 3pz 0.018155 0.032266 -0.027554 -0.118674 0.067573 0.026152 33O 3px 0.053822 -0.021886 0.032712 -0.060056 -0.114924 0.074220 33O 3py 0.033467 0.045604 0.031171 -0.073717 -0.034758 0.031198 33O 1dz2 0.000632 -0.000512 0.000142 -0.000759 -0.000275 0.000224 33O 1dxz 0.001029 0.000375 -0.000343 -0.000272 0.000482 0.000448 33O 1dyz 0.000893 0.000136 0.000373 -0.001647 -0.000028 0.000295 33O 1dx2y2 -0.000879 -0.000031 0.000202 0.000270 -0.000168 0.000029 33O 1dxy 0.000251 0.000010 -0.000514 -0.000009 0.000055 0.000266 33O 2dz2 0.000683 -0.000110 -0.001074 -0.002851 0.000294 0.000739 33O 2dxz 0.009072 -0.001072 0.002867 -0.001281 -0.004132 -0.003327 33O 2dyz 0.001673 -0.002486 0.002865 -0.006182 0.000063 -0.000402 33O 2dx2y2 -0.006436 -0.000520 -0.000072 0.000790 0.001740 0.000705 33O 2dxy 0.001994 -0.001086 0.001320 0.000074 0.000525 -0.000406 33O 1f0 0.000746 -0.000099 0.000011 -0.000653 -0.000095 0.000026 33O 1f+1 -0.000306 0.000065 0.000220 0.000522 -0.000026 0.000339 33O 1f-1 0.000191 -0.000177 0.000296 -0.000493 -0.000174 0.000027 33O 1f+2 -0.000766 -0.000151 -0.000059 0.000392 0.000122 -0.000004 33O 1f-2 -0.000526 0.000055 -0.000275 0.000875 0.000055 0.000238 33O 1f+3 -0.000754 -0.000053 0.000229 0.000423 0.000008 0.000145 33O 1f-3 -0.000111 -0.000211 0.000133 0.000105 -0.000078 0.000014 34O 1s 0.005319 0.006722 0.006484 -0.003469 -0.003288 0.000312 34O 2s 0.012950 0.016753 0.015998 -0.008263 -0.008175 0.000962 34O 3s -0.020999 -0.033852 -0.029684 0.011767 0.016788 -0.003469 34O 4s -0.036847 -0.011900 -0.029820 0.027553 0.010714 0.003724 34O 5s -0.157961 -0.158207 -0.100201 0.028883 -0.080739 -0.116155 34O 1pz 0.042500 -0.019775 0.018947 -0.036407 0.012069 -0.015634 34O 1px 0.000534 -0.013735 0.000146 -0.015701 0.009091 0.014199 34O 1py -0.049392 -0.001732 0.025946 0.077532 -0.017640 -0.003467 34O 2pz 0.040232 -0.010916 0.017460 -0.027454 0.005831 -0.011836 34O 2px -0.006501 -0.007361 0.000722 -0.013683 -0.000320 -0.001615 34O 2py -0.041782 -0.004828 0.022947 0.063836 -0.012364 -0.001676 34O 3pz 0.036871 -0.036911 0.023451 -0.077526 0.050127 -0.027251 34O 3px -0.036807 0.018125 0.041983 -0.015861 -0.133388 0.043921 34O 3py -0.044810 -0.023797 0.002289 0.139161 0.002368 0.020429 34O 1dz2 0.000297 0.000254 0.000278 0.000471 -0.000328 0.000013 34O 1dxz 0.000456 -0.000502 0.000139 -0.000627 -0.000024 -0.000433 34O 1dyz -0.000961 -0.000031 -0.000159 0.001342 0.000083 0.000460 34O 1dx2y2 -0.001307 -0.000316 -0.000103 0.000802 0.000303 0.000181 34O 1dxy -0.000389 0.000250 0.000543 0.000771 -0.000390 -0.000220 34O 2dz2 0.004621 0.001083 0.000285 0.000978 0.002115 0.003635 34O 2dxz 0.001046 -0.000382 -0.000106 -0.003309 0.000677 0.000165 34O 2dyz -0.002131 0.003229 0.002450 0.005164 0.000427 -0.001223 34O 2dx2y2 -0.010441 0.000039 0.001835 0.001671 -0.004070 -0.002159 34O 2dxy 0.001734 -0.001551 -0.001030 0.002170 0.001791 0.001062 34O 1f0 -0.000256 0.000043 -0.000114 0.000403 -0.000018 -0.000013 34O 1f+1 0.000513 0.000289 0.000026 0.000058 0.000069 -0.000002 34O 1f-1 0.000221 0.000006 -0.000112 -0.000384 -0.000001 0.000051 34O 1f+2 0.000666 -0.000064 0.000147 -0.000812 -0.000049 0.000077 34O 1f-2 -0.000237 0.000439 0.000244 0.000613 -0.000155 -0.000015 34O 1f+3 0.001049 0.000141 -0.000089 -0.000620 0.000167 0.000047 34O 1f-3 0.000561 0.000124 0.000034 -0.000639 -0.000060 0.000178 35O 1s 0.004333 0.006031 -0.005943 -0.004486 0.003617 0.004629 35O 2s 0.010492 0.014844 -0.014716 -0.010881 0.009103 0.011963 35O 3s -0.016470 -0.026766 0.027840 0.017977 -0.020002 -0.029694 35O 4s -0.034223 -0.027097 0.016301 0.023660 -0.002641 0.024147 35O 5s -0.082714 -0.163261 0.209932 0.113144 0.002738 -0.375503 35O 1pz 0.060613 -0.024353 0.000160 -0.073839 -0.022667 -0.012394 35O 1px -0.018991 -0.013006 0.005921 -0.013527 -0.001119 0.030187 35O 1py 0.032737 0.015569 0.024521 -0.038061 -0.016335 -0.002569 35O 2pz 0.053645 -0.020078 -0.005083 -0.058243 -0.015291 -0.010850 35O 2px -0.018971 -0.014659 0.008335 -0.009701 0.001303 0.018233 35O 2py 0.029713 0.014205 0.015675 -0.028193 -0.005970 -0.000743 35O 3pz 0.048732 -0.031452 0.018822 -0.156914 -0.041301 -0.008183 35O 3px -0.021329 -0.033682 0.045280 0.019031 0.121070 -0.082862 35O 3py 0.019798 0.009858 0.075486 -0.069256 -0.004005 -0.050443 35O 1dz2 0.001186 -0.000137 0.000033 -0.000792 0.000048 -0.000826 35O 1dxz 0.000236 -0.000481 0.000169 -0.000161 -0.000329 -0.000716 35O 1dyz 0.001093 -0.000030 0.000076 -0.001450 -0.000147 -0.000229 35O 1dx2y2 -0.001224 -0.000106 -0.000393 0.000201 -0.000148 0.000945 35O 1dxy -0.000597 0.000034 0.000392 -0.000636 -0.000318 0.000546 35O 2dz2 0.006056 0.000055 -0.001778 -0.002696 -0.001987 0.001882 35O 2dxz 0.000345 0.000031 -0.001557 0.000069 -0.000498 -0.002850 35O 2dyz 0.002363 -0.001784 0.001736 -0.004702 0.000595 -0.001135 35O 2dx2y2 -0.004954 -0.001597 0.002574 0.003250 0.002275 -0.002715 35O 2dxy -0.005048 -0.002230 0.004739 -0.001415 0.001603 -0.001527 35O 1f0 -0.000514 -0.000002 -0.000010 0.000491 -0.000000 -0.000126 35O 1f+1 0.000795 -0.000008 -0.000135 -0.000739 -0.000157 -0.000115 35O 1f-1 -0.000070 -0.000071 -0.000126 0.000152 -0.000102 -0.000097 35O 1f+2 0.000366 0.000101 -0.000329 -0.000149 0.000106 0.000004 35O 1f-2 0.000606 -0.000296 0.000270 -0.000931 -0.000156 0.000093 35O 1f+3 0.000596 0.000233 0.000045 -0.000769 -0.000020 0.000256 35O 1f-3 0.000489 0.000253 -0.000709 0.000156 0.000005 -0.000161 114 115 116 117 118 119 0.10868 0.11045 0.11830 0.12089 0.12373 0.12396 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000438 0.005648 0.001632 0.000898 0.002804 -0.004888 0Cu 2s 0.001341 -0.017143 -0.005664 -0.002577 -0.008049 0.014596 0Cu 3s -0.003489 0.045200 0.011828 0.007459 0.023269 -0.039570 0Cu 4s -0.003757 0.047662 0.021647 0.006128 0.019446 -0.039626 0Cu 5s 0.051237 -0.554791 -0.529213 0.019187 0.081333 0.181528 0Cu 6s -0.284918 2.374943 0.867103 -0.484159 -1.285990 0.894317 0Cu 1pz -0.000164 0.002893 -0.000879 -0.000509 -0.003022 -0.002389 0Cu 1px 0.000499 -0.007791 -0.001146 -0.000598 -0.002752 0.004177 0Cu 1py 0.000644 -0.001695 -0.002338 -0.001063 -0.001874 0.002196 0Cu 2pz 0.000614 -0.008320 0.002602 0.001327 0.008608 0.006750 0Cu 2px -0.001372 0.022401 0.003729 0.001589 0.007760 -0.011775 0Cu 2py -0.001805 0.004804 0.006341 0.003028 0.005206 -0.006768 0Cu 3pz -0.000795 0.000331 -0.000696 0.000984 0.000774 0.000947 0Cu 3px -0.000313 -0.000784 -0.004434 0.001275 0.001724 -0.002491 0Cu 3py -0.000570 0.000450 0.003104 0.000512 0.002095 0.003860 0Cu 1dz2 0.001259 0.000752 0.000250 0.001089 -0.003625 -0.004005 0Cu 1dxz -0.001793 -0.000790 0.004351 -0.001639 0.004639 -0.003430 0Cu 1dyz 0.001885 0.000408 0.000608 0.011500 -0.001363 0.001854 0Cu 1dx2y2 -0.000496 0.001472 -0.002798 -0.002607 -0.002007 0.002431 0Cu 1dxy -0.000365 -0.000143 -0.001157 0.002600 -0.004288 0.000687 0Cu 2dz2 -0.000205 0.000447 -0.000292 -0.002686 -0.001702 -0.003142 0Cu 2dxz -0.001694 -0.000651 0.002186 -0.000912 0.002795 -0.001784 0Cu 2dyz 0.000750 0.000381 0.000058 0.006877 0.000298 0.001790 0Cu 2dx2y2 -0.001068 0.000545 -0.001604 -0.002144 0.000387 -0.000919 0Cu 2dxy -0.000872 -0.001088 0.001080 0.000708 -0.002862 0.002219 0Cu 3dz2 0.005793 0.000170 0.002778 0.021152 -0.001202 0.007701 0Cu 3dxz 0.005226 0.002595 0.000876 -0.000837 -0.003861 0.000991 0Cu 3dyz 0.005024 -0.000207 0.001224 -0.004696 -0.006069 -0.003875 0Cu 3dx2y2 0.006016 -0.000272 -0.000342 0.005659 -0.007653 0.010942 0Cu 3dxy 0.005394 0.005990 -0.011016 0.004519 0.003513 -0.010880 0Cu 4pz -0.014172 0.024983 0.000755 -0.014920 -0.041770 -0.005121 0Cu 4px 0.003245 -0.078954 0.080030 -0.002964 -0.007777 0.026806 0Cu 4py 0.016232 -0.018808 -0.048573 -0.015135 -0.042367 -0.034586 0Cu 4dz2 -0.057959 -0.037212 0.031371 -0.103930 0.047955 -0.134738 0Cu 4dxz -0.064145 -0.105563 -0.027451 0.098331 0.145264 -0.195345 0Cu 4dyz -0.111099 0.011942 -0.009765 0.293416 -0.042162 0.098339 0Cu 4dx2y2 -0.086472 0.130262 -0.047756 -0.127181 -0.122265 0.130545 0Cu 4dxy -0.073149 0.012907 0.069217 0.036238 -0.060063 0.273289 0Cu 1f0 -0.000008 0.000096 0.000029 0.000063 -0.000002 -0.000069 0Cu 1f+1 -0.000017 -0.000106 0.000004 -0.000229 -0.000035 0.000075 0Cu 1f-1 -0.000009 -0.000080 -0.000139 -0.000086 0.000065 0.000046 0Cu 1f+2 -0.000115 -0.000137 0.000073 0.000085 0.000047 0.000250 0Cu 1f-2 0.000052 -0.000074 -0.000071 0.000013 0.000055 -0.000064 0Cu 1f+3 0.000082 -0.000088 0.000009 -0.000021 -0.000300 0.000224 0Cu 1f-3 0.000043 -0.000106 -0.000080 0.000048 0.000009 -0.000103 1Cu 1s 0.000421 -0.005794 0.001374 -0.001101 -0.005940 0.003974 1Cu 2s -0.001317 0.017906 -0.004965 0.003321 0.018192 -0.011939 1Cu 3s 0.003297 -0.045788 0.009607 -0.008843 -0.047262 0.032034 1Cu 4s 0.003851 -0.051350 0.020012 -0.009051 -0.051762 0.032324 1Cu 5s -0.058084 0.586438 -0.527167 0.039212 0.352588 -0.083757 1Cu 6s 0.298696 -2.405519 0.990388 0.385645 0.571463 -1.043648 1Cu 1pz 0.000036 0.002476 0.000846 -0.000647 0.002859 0.002455 1Cu 1px 0.000439 -0.006636 0.000981 -0.000653 -0.004853 0.003485 1Cu 1py 0.000732 -0.001513 0.002041 -0.001151 -0.001005 0.000398 1Cu 2pz 0.000021 -0.007131 -0.002504 0.001725 -0.008216 -0.006792 1Cu 2px -0.001213 0.019114 -0.003277 0.001788 0.013678 -0.009815 1Cu 2py -0.002055 0.004269 -0.005466 0.003242 0.003370 -0.001037 1Cu 3pz -0.000655 0.000461 0.000685 0.000946 0.000248 -0.002332 1Cu 3px -0.000199 -0.001211 0.004676 0.000829 0.002756 -0.002032 1Cu 3py -0.000518 0.000524 -0.003153 0.000756 -0.004087 -0.001434 1Cu 1dz2 -0.001891 0.000738 0.000233 -0.002946 -0.002549 -0.005041 1Cu 1dxz 0.001990 0.002795 0.004434 0.001720 -0.001598 0.002444 1Cu 1dyz -0.002757 -0.000112 -0.000081 -0.016148 0.004109 -0.002577 1Cu 1dx2y2 0.000260 -0.004637 -0.002879 0.001477 0.001240 -0.001261 1Cu 1dxy 0.000241 -0.001092 -0.001147 -0.004529 0.002944 -0.005817 1Cu 2dz2 -0.000154 0.000131 -0.000105 0.001484 -0.002319 -0.002756 1Cu 2dxz 0.001752 0.001433 0.002289 0.000924 -0.000909 0.001652 1Cu 2dyz -0.001391 -0.000396 -0.000398 -0.009675 0.002403 0.000197 1Cu 2dx2y2 0.000864 -0.001875 -0.001882 0.001533 -0.001229 0.000525 1Cu 2dxy 0.000777 0.000486 0.001081 -0.002007 0.003662 -0.003993 1Cu 3dz2 -0.005838 -0.000039 0.001898 -0.022079 0.006704 0.000350 1Cu 3dxz -0.004649 -0.002234 0.001493 0.000894 -0.000258 -0.002663 1Cu 3dyz -0.004451 0.000870 0.001805 0.001597 0.000741 -0.011204 1Cu 3dx2y2 -0.005744 0.000247 -0.000032 -0.005365 0.011852 -0.007910 1Cu 3dxy -0.005504 -0.005395 -0.011344 -0.004444 -0.011277 0.004488 1Cu 4pz -0.016149 0.020094 -0.003385 -0.014523 -0.012678 0.056719 1Cu 4px 0.000382 -0.064835 -0.080094 0.006072 -0.030276 0.011058 1Cu 4py 0.014742 -0.018179 0.045429 -0.017171 0.041023 0.029720 1Cu 4dz2 0.056715 0.036592 0.032676 0.098766 -0.124450 0.035618 1Cu 4dxz 0.060145 0.114714 -0.050504 -0.092450 -0.237109 0.184580 1Cu 4dyz 0.101908 -0.023555 -0.014875 -0.288529 0.075244 0.017795 1Cu 4dx2y2 0.085286 -0.142339 -0.026916 0.122403 0.170000 -0.151550 1Cu 4dxy 0.068493 -0.027212 0.072315 -0.042388 0.295146 -0.090304 1Cu 1f0 0.000008 0.000113 -0.000029 0.000073 0.000051 -0.000018 1Cu 1f+1 -0.000018 -0.000118 -0.000024 -0.000234 -0.000105 0.000062 1Cu 1f-1 -0.000004 -0.000083 0.000135 -0.000110 0.000006 -0.000118 1Cu 1f+2 -0.000115 -0.000147 -0.000073 0.000075 -0.000304 -0.000017 1Cu 1f-2 0.000052 -0.000084 0.000071 0.000011 0.000043 -0.000048 1Cu 1f+3 0.000083 -0.000104 -0.000025 -0.000018 -0.000283 0.000386 1Cu 1f-3 0.000046 -0.000118 0.000073 0.000038 0.000070 -0.000003 2C 1s -0.008188 0.001392 -0.010178 0.007016 0.005340 0.000983 2C 2s -0.018497 0.002922 -0.023100 0.015953 0.012318 0.002007 2C 3s 0.050914 -0.001421 0.065183 -0.046816 -0.039035 -0.000859 2C 4s -0.073181 -0.030919 -0.087980 0.080452 0.064860 -0.015893 2C 5s 1.309616 -0.007157 1.836058 -1.369972 -1.028472 -0.273371 2C 1pz -0.016928 0.039236 -0.051028 0.043354 -0.063083 -0.022576 2C 1px -0.048313 -0.100718 0.095523 -0.104158 0.044912 0.037366 2C 1py 0.020483 -0.024469 -0.008471 0.014105 0.135432 0.021954 2C 2pz -0.015872 0.005857 0.020372 0.002612 -0.040401 -0.014667 2C 2px 0.004008 -0.035612 0.017012 -0.014090 0.012136 0.006318 2C 2py -0.012402 -0.009515 0.020980 -0.001217 0.003493 0.010518 2C 3pz 0.235737 0.187171 0.138842 -0.097706 -0.729153 -0.188875 2C 3px -0.371156 -0.438837 0.825252 -0.924559 0.270831 0.369536 2C 3py 0.393027 -0.158650 0.261078 -0.204779 0.742675 -0.047961 2C 1dz2 -0.003570 0.001618 -0.003128 0.002871 -0.000748 -0.000713 2C 1dxz -0.003031 -0.003139 0.001345 -0.002138 -0.003593 0.002187 2C 1dyz -0.000376 0.002473 -0.008029 0.008266 0.004085 -0.001358 2C 1dx2y2 0.003999 0.002576 -0.003613 0.004686 -0.000178 -0.003694 2C 1dxy -0.001524 -0.008176 0.006952 -0.008322 0.010456 0.005074 2C 2dz2 0.004387 -0.001178 0.030526 -0.022351 -0.048455 -0.012441 2C 2dxz -0.013551 -0.011074 0.030257 -0.029000 -0.041424 -0.004850 2C 2dyz 0.032294 0.012833 0.022880 -0.008900 -0.016310 0.001517 2C 2dx2y2 0.013405 0.027172 -0.042593 0.040305 0.022782 -0.004278 2C 2dxy -0.006268 -0.050998 0.051232 -0.044677 0.063078 0.033449 2C 1f0 0.000992 0.004722 -0.004709 0.004539 -0.004209 -0.002721 2C 1f+1 0.000651 -0.003945 0.004813 -0.003721 0.005159 0.002452 2C 1f-1 -0.002179 -0.002502 0.002572 -0.002892 -0.001068 0.000013 2C 1f+2 -0.002804 -0.002291 0.001761 -0.002504 -0.001199 -0.000277 2C 1f-2 -0.002248 0.000629 -0.004393 0.002943 -0.000436 -0.000587 2C 1f+3 0.002982 0.002432 0.002407 -0.000999 -0.006647 -0.001050 2C 1f-3 0.000427 0.001525 -0.004939 0.004386 0.006084 0.000974 3C 1s -0.003534 -0.004308 -0.011009 0.003150 0.009533 -0.002570 3C 2s -0.007576 -0.009566 -0.024865 0.007089 0.021878 -0.005755 3C 3s 0.009814 0.022417 0.065642 -0.019742 -0.067501 0.014782 3C 4s 0.033991 -0.007379 -0.072936 0.037650 0.149543 -0.028944 3C 5s 0.453207 0.514832 2.109253 -0.631911 -2.015780 0.644936 3C 1pz -0.003402 0.029323 -0.029026 -0.083515 -0.038163 -0.070850 3C 1px 0.052249 -0.090502 -0.071489 0.078971 -0.030286 0.091459 3C 1py 0.018913 -0.003521 -0.001907 -0.021836 -0.046249 0.001339 3C 2pz -0.006052 0.008382 0.025301 -0.004088 -0.010513 -0.015053 3C 2px -0.001961 -0.034472 0.001083 0.020342 -0.003952 0.013643 3C 2py -0.001729 -0.005969 -0.038470 -0.015631 -0.016574 -0.006529 3C 3pz 0.119292 0.230184 0.179887 -0.707350 -0.510601 -0.286341 3C 3px 0.476406 -0.285817 -0.302498 0.514653 -0.485398 0.846706 3C 3py 0.023411 -0.101470 -0.630483 0.075813 0.433357 -0.150249 3C 1dz2 -0.003529 0.004209 0.004320 -0.005087 0.000338 -0.007808 3C 1dxz 0.001874 -0.005914 -0.004061 0.008957 0.000657 0.009172 3C 1dyz 0.000553 -0.000931 0.005894 0.001197 -0.005832 0.004831 3C 1dx2y2 0.003545 -0.002366 0.000013 -0.000545 -0.009217 0.006310 3C 1dxy 0.000969 0.002503 0.002345 -0.000581 -0.003946 0.000494 3C 2dz2 -0.020694 0.028612 0.015801 -0.026342 0.016900 -0.032887 3C 2dxz 0.020631 -0.033337 0.002329 0.046978 -0.008690 0.055003 3C 2dyz -0.004563 -0.014806 -0.035474 0.033657 0.058201 0.011246 3C 2dx2y2 0.012398 -0.028540 -0.069252 -0.002854 -0.015529 -0.006340 3C 2dxy -0.002626 -0.009220 -0.025186 0.004000 0.023342 -0.004396 3C 1f0 0.002028 -0.003572 -0.004801 0.001239 -0.001847 0.001052 3C 1f+1 -0.000924 0.000583 -0.005581 -0.003855 0.001066 -0.005095 3C 1f-1 -0.001336 0.000556 -0.001387 0.000077 0.004155 -0.000757 3C 1f+2 0.000230 0.000525 0.001683 -0.002037 -0.004363 -0.000306 3C 1f-2 0.000162 -0.001428 -0.001874 0.003549 0.004001 0.002124 3C 1f+3 0.003220 -0.005329 -0.004207 0.004823 -0.001232 0.004954 3C 1f-3 -0.000026 -0.002309 -0.002942 0.003601 0.003627 0.002075 4C 1s 0.000544 0.000542 0.004601 -0.002524 -0.004722 0.000001 4C 2s 0.001023 0.001336 0.009926 -0.005116 -0.010315 -0.000300 4C 3s 0.022675 -0.008576 -0.002552 -0.015519 0.018248 0.005507 4C 4s -0.143788 0.022779 -0.144018 0.211742 0.096352 -0.024570 4C 5s -0.592658 0.038033 -0.925206 0.413737 0.387321 0.313096 4C 1pz 0.029580 0.001276 0.021564 -0.011328 0.013312 -0.018362 4C 1px 0.009630 -0.028948 0.014467 -0.017368 0.008475 0.021096 4C 1py 0.010839 -0.002549 0.030928 -0.031795 -0.044670 0.012716 4C 2pz 0.001165 0.029887 0.095376 -0.042263 -0.074932 -0.012950 4C 2px 0.045830 -0.137155 0.008683 -0.018741 0.020634 -0.020245 4C 2py 0.018090 -0.035369 0.074053 -0.049937 -0.070522 0.007706 4C 3pz 0.323099 0.085527 0.307497 -0.334200 0.141767 -0.115154 4C 3px 0.335116 -0.213274 -0.166444 0.085352 -0.100921 -0.142623 4C 3py 0.184011 0.012028 0.160711 -0.252042 -0.365905 -0.096933 4C 1dz2 0.000112 -0.002968 0.002634 -0.001683 0.003252 0.002902 4C 1dxz 0.002039 0.003750 -0.002591 0.002640 -0.001876 -0.003476 4C 1dyz -0.000793 0.000586 -0.001653 0.002898 0.001184 -0.000858 4C 1dx2y2 -0.000135 0.000928 -0.003100 0.002549 0.002945 -0.000550 4C 1dxy 0.000571 0.001822 -0.003639 0.005091 0.001330 -0.002266 4C 2dz2 0.009021 0.006139 -0.007909 -0.007610 0.031199 0.006710 4C 2dxz 0.042048 -0.001151 -0.029180 0.019723 0.017702 -0.017867 4C 2dyz 0.006296 -0.001572 -0.026312 0.012860 0.025966 -0.000571 4C 2dx2y2 -0.025834 -0.001283 0.006331 0.011595 -0.013853 0.003828 4C 2dxy 0.005451 0.011214 -0.031531 0.018959 -0.007205 -0.019152 4C 1f0 0.001089 0.000535 -0.000385 0.000398 -0.002665 -0.001092 4C 1f+1 0.002700 -0.001657 0.003026 -0.003577 0.001719 0.000761 4C 1f-1 -0.000185 0.000518 0.001795 -0.000895 -0.000688 0.000423 4C 1f+2 -0.004213 0.001838 -0.000180 0.000055 -0.002644 0.000928 4C 1f-2 0.000375 -0.001313 0.000618 -0.001674 -0.001007 -0.000834 4C 1f+3 -0.001068 0.001370 0.000412 -0.000262 0.000748 0.000844 4C 1f-3 0.002084 0.001943 0.001314 -0.002177 -0.000473 0.000162 5C 1s -0.000615 0.000211 0.005523 -0.000706 -0.007293 0.001076 5C 2s -0.001457 0.000348 0.011938 -0.001453 -0.015886 0.002355 5C 3s 0.014378 0.008447 -0.002248 -0.010201 0.001819 0.008518 5C 4s -0.048434 -0.054903 -0.182597 0.081268 0.230925 -0.114973 5C 5s -0.283452 -0.240083 -1.096157 0.263545 0.974751 -0.342031 5C 1pz -0.010606 0.011648 0.034031 0.001604 -0.024549 0.004547 5C 1px 0.004318 -0.021869 0.011196 0.002383 -0.036707 0.042561 5C 1py -0.023295 -0.016480 -0.025465 0.026242 0.038867 0.000726 5C 2pz -0.004882 0.048937 0.070653 -0.022086 -0.068621 0.020093 5C 2px -0.015832 -0.121351 0.056259 0.033268 -0.041187 0.000531 5C 2py -0.020263 -0.050687 -0.106304 0.007326 0.062535 -0.014528 5C 3pz 0.117389 0.090213 0.218842 0.096528 -0.211370 0.179936 5C 3px -0.086125 -0.202710 0.467049 -0.175358 -0.172427 0.090921 5C 3py -0.299662 -0.141991 -0.277069 0.349398 0.631590 -0.186579 5C 1dz2 0.000263 -0.000120 0.001956 0.000656 -0.001751 0.003274 5C 1dxz -0.000774 0.000863 0.002073 -0.001357 0.000476 -0.001696 5C 1dyz -0.001044 0.002035 0.003157 -0.002136 -0.001661 -0.002003 5C 1dx2y2 -0.001431 0.001822 -0.000581 -0.000665 0.003449 -0.003108 5C 1dxy 0.001586 -0.003694 -0.002535 0.002510 -0.001820 0.006737 5C 2dz2 0.014595 -0.001133 0.003959 -0.000718 -0.013447 0.018711 5C 2dxz -0.001416 0.007568 0.000456 -0.011226 -0.003877 -0.013221 5C 2dyz -0.013033 0.004128 0.037576 -0.005112 -0.008957 -0.011071 5C 2dx2y2 -0.021670 -0.007618 0.032773 0.016703 0.026634 -0.028560 5C 2dxy 0.011319 0.003149 0.009985 0.018422 -0.007466 0.027328 5C 1f0 -0.000393 -0.001241 -0.000684 0.000080 -0.000371 -0.000023 5C 1f+1 0.000752 0.002593 0.001048 -0.001205 -0.001780 0.002156 5C 1f-1 -0.000902 -0.000806 0.001065 0.002234 0.001818 0.001059 5C 1f+2 0.000529 0.000129 -0.001262 -0.000068 -0.000241 0.000633 5C 1f-2 -0.000775 0.001316 -0.001884 0.001215 0.002755 0.000467 5C 1f+3 0.002243 0.001195 0.001915 -0.000190 -0.003567 0.004711 5C 1f-3 -0.001221 -0.001378 -0.001587 0.003106 0.003219 0.001064 6C 1s 0.000593 0.000023 0.005471 0.000059 -0.001855 -0.004739 6C 2s 0.001408 0.000180 0.011850 0.000041 -0.004089 -0.010157 6C 3s -0.014609 -0.010241 -0.002269 0.010191 0.013926 -0.007879 6C 4s 0.048718 0.054561 -0.177198 -0.062054 -0.032946 0.193769 6C 5s 0.289844 0.226462 -1.108424 -0.160572 0.155539 0.548025 6C 1pz -0.010650 0.011711 -0.032077 0.003718 0.012665 0.013067 6C 1px 0.004268 -0.021541 -0.012565 0.003647 -0.030709 0.025677 6C 1py -0.024145 -0.017350 0.027746 0.022874 -0.008982 -0.033916 6C 2pz -0.004338 0.047789 -0.071691 -0.017515 0.013126 0.043301 6C 2px -0.019230 -0.122305 -0.051542 0.037129 0.021792 0.018722 6C 2py -0.020005 -0.049845 0.103366 0.001989 -0.036669 -0.024589 6C 3pz 0.136083 0.086922 -0.196053 0.099513 0.047002 0.053978 6C 3px -0.099115 -0.204594 -0.465638 -0.137783 -0.047341 0.169532 6C 3py -0.338073 -0.141594 0.315511 0.316375 0.028652 -0.521373 6C 1dz2 -0.000210 0.000115 0.001863 -0.000651 0.001564 -0.000521 6C 1dxz 0.000824 -0.000918 0.001860 0.001245 -0.002507 0.000796 6C 1dyz 0.001095 -0.001839 0.002942 0.002003 -0.002434 -0.002081 6C 1dx2y2 0.001578 -0.001636 -0.000717 0.001000 -0.002229 0.002439 6C 1dxy -0.001696 0.003787 -0.002423 -0.002149 0.005547 -0.000308 6C 2dz2 -0.015557 0.000510 0.003973 -0.000110 0.010334 -0.006766 6C 2dxz 0.002594 -0.007827 0.001141 0.009625 -0.003343 -0.014510 6C 2dyz 0.014696 -0.004488 0.035666 0.002053 -0.019376 -0.004226 6C 2dx2y2 0.024127 0.008859 0.028118 -0.016665 -0.037127 0.031727 6C 2dxy -0.012208 -0.003210 0.009488 -0.018354 0.016377 0.004086 6C 1f0 -0.000414 -0.001256 0.000713 0.000015 -0.000020 0.000418 6C 1f+1 0.000788 0.002626 -0.001156 -0.001084 -0.001869 0.001764 6C 1f-1 -0.001055 -0.000844 -0.000726 0.002090 -0.000100 -0.002573 6C 1f+2 0.000516 0.000107 0.001058 -0.000034 -0.001587 0.000765 6C 1f-2 -0.000735 0.001278 0.001941 0.000849 -0.000489 -0.002842 6C 1f+3 0.002329 0.001276 -0.002053 0.000090 -0.003458 0.002536 6C 1f-3 -0.001297 -0.001400 0.001726 0.002813 -0.001208 -0.003632 7C 1s -0.000536 -0.000359 0.004905 0.002112 -0.002689 -0.001739 7C 2s -0.001016 -0.000908 0.010522 0.004208 -0.006215 -0.003816 7C 3s -0.022457 0.006105 -0.000851 0.015568 0.011599 0.013638 7C 4s 0.144326 -0.017973 -0.169561 -0.196714 0.023655 0.026654 7C 5s 0.566238 -0.051621 -0.958193 -0.306863 0.625505 0.056632 7C 1pz 0.028384 0.001627 -0.022068 -0.010354 0.032276 -0.028321 7C 1px 0.008074 -0.028690 -0.016225 -0.017100 -0.025017 -0.001959 7C 1py 0.010499 -0.002309 -0.034464 -0.027728 -0.002412 0.032253 7C 2pz -0.000869 0.026939 -0.100615 -0.033195 0.038660 0.046722 7C 2px 0.043562 -0.138422 -0.005322 -0.018716 0.024677 -0.020578 7C 2py 0.016445 -0.038404 -0.080913 -0.043243 0.017185 0.037502 7C 3pz 0.284382 0.049685 -0.348269 -0.325061 0.222484 -0.265248 7C 3px 0.312906 -0.239734 0.172445 0.068721 0.151568 0.058632 7C 3py 0.162993 -0.018365 -0.175003 -0.221897 0.151614 0.313013 7C 1dz2 0.000048 0.002730 0.002777 0.001736 0.003115 0.002639 7C 1dxz -0.002036 -0.003641 -0.002733 -0.002353 -0.005226 0.000538 7C 1dyz 0.000716 -0.000893 -0.002136 -0.002947 -0.000723 0.000669 7C 1dx2y2 0.000119 -0.000798 -0.003475 -0.002301 -0.000259 0.002267 7C 1dxy -0.000786 -0.001835 -0.004284 -0.004956 -0.002650 0.001999 7C 2dz2 -0.008856 -0.007553 -0.007593 0.009211 0.010676 0.024966 7C 2dxz -0.042238 0.000848 -0.030994 -0.016482 -0.026481 0.028854 7C 2dyz -0.006653 0.001921 -0.028530 -0.009957 0.002876 0.020307 7C 2dx2y2 0.025911 0.003199 0.005939 -0.012403 0.007046 -0.015919 7C 2dxy -0.005302 -0.008855 -0.033389 -0.016235 -0.021849 -0.005050 7C 1f0 0.001246 0.000587 0.000382 0.000523 0.001876 0.001633 7C 1f+1 0.002568 -0.001456 -0.003271 -0.003321 -0.000431 -0.002083 7C 1f-1 -0.000198 0.000566 -0.001879 -0.000657 -0.000317 0.000497 7C 1f+2 -0.004178 0.001745 0.000199 0.000191 -0.002268 0.004302 7C 1f-2 0.000273 -0.001311 -0.000633 -0.001484 0.000336 0.001762 7C 1f+3 -0.001219 0.001307 -0.000497 -0.000349 -0.000944 -0.000719 7C 1f-3 0.002049 0.002118 -0.001558 -0.001964 -0.000107 0.000403 8C 1s 0.003553 0.004160 -0.010984 -0.002412 0.001430 0.006838 8C 2s 0.007621 0.009228 -0.024818 -0.005403 0.003248 0.015772 8C 3s -0.009896 -0.020819 0.066010 0.015271 -0.008268 -0.051041 8C 4s -0.032910 0.002234 -0.077311 -0.030916 -0.002515 0.125655 8C 5s -0.485331 -0.474438 2.118059 0.482907 -0.211792 -1.393965 8C 1pz -0.001502 0.030892 0.018595 -0.077230 0.021722 0.078665 8C 1px 0.056982 -0.088638 0.068679 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-0.000838 0.000231 0.000006 -0.000380 0.000387 34O 1dxz -0.000012 0.000827 -0.000814 -0.000523 0.000653 0.000427 34O 1dyz 0.000290 -0.000501 0.000738 0.000031 -0.000538 0.000277 34O 1dx2y2 0.000046 0.000349 0.000498 0.000153 -0.000012 -0.000291 34O 1dxy -0.000240 -0.001628 0.000587 0.000448 -0.000675 -0.000372 34O 2dz2 0.003757 0.002196 0.002753 0.001388 -0.007097 -0.000222 34O 2dxz -0.000933 0.001578 -0.001677 -0.000043 0.001022 -0.002373 34O 2dyz 0.000313 -0.001302 0.002365 -0.001172 -0.000417 0.000036 34O 2dx2y2 -0.003922 -0.009175 -0.000381 0.005418 0.003121 -0.003425 34O 2dxy 0.001819 -0.001870 0.005913 -0.000606 -0.006155 -0.001132 34O 1f0 0.000070 -0.000136 0.000206 0.000125 -0.000162 -0.000003 34O 1f+1 0.000327 0.000522 0.000068 -0.000334 -0.000352 0.000218 34O 1f-1 -0.000095 -0.000036 -0.000139 -0.000005 0.000236 -0.000028 34O 1f+2 -0.000095 0.000101 -0.000103 -0.000168 0.000223 0.000036 34O 1f-2 0.000019 -0.000029 0.000066 0.000123 0.000004 -0.000181 34O 1f+3 0.000285 0.000736 -0.000233 -0.000421 -0.000240 0.000420 34O 1f-3 0.000077 -0.000419 -0.000095 0.000245 0.000567 0.000078 35O 1s -0.004016 0.002900 0.004163 0.004523 0.004093 -0.002219 35O 2s -0.010154 0.006677 0.010488 0.011024 0.009795 -0.005457 35O 3s 0.023323 -0.004844 -0.022812 -0.018893 -0.013703 0.008481 35O 4s -0.007551 -0.038061 -0.004323 -0.032106 -0.045186 0.026680 35O 5s 0.121003 -0.137674 -0.018207 0.063787 0.077046 0.052588 35O 1pz -0.001908 0.013160 -0.005183 -0.017646 -0.008546 0.003328 35O 1px -0.021777 -0.022223 -0.029479 -0.024516 -0.010678 0.010204 35O 1py 0.002825 0.005378 0.011386 0.014446 0.008874 -0.038097 35O 2pz -0.000867 0.008685 -0.003428 -0.010021 -0.004022 -0.001639 35O 2px -0.024990 -0.020200 -0.020155 -0.010176 -0.004673 0.018268 35O 2py -0.002569 -0.000928 0.008449 0.013347 0.015259 -0.022217 35O 3pz -0.050084 -0.003193 -0.002501 -0.065848 -0.041683 0.081619 35O 3px 0.013151 -0.179890 0.008185 -0.035393 0.048875 -0.026168 35O 3py 0.017720 -0.073349 0.037090 0.045287 -0.025927 -0.083658 35O 1dz2 0.000497 -0.000227 0.000262 0.000042 0.000511 0.000158 35O 1dxz 0.001008 0.000779 0.000144 -0.000036 0.001083 -0.001008 35O 1dyz 0.000278 0.000900 -0.000143 0.000041 0.000937 -0.000179 35O 1dx2y2 -0.001026 0.000310 -0.000272 -0.000029 -0.000535 0.000255 35O 1dxy -0.000389 0.001545 -0.000035 0.000187 0.000887 0.000648 35O 2dz2 0.001745 0.004980 -0.000351 0.000205 -0.001386 0.000988 35O 2dxz 0.001018 0.002823 -0.000009 0.002112 0.004771 -0.001867 35O 2dyz -0.000232 0.001450 -0.005109 -0.003592 0.001853 0.001654 35O 2dx2y2 -0.000939 -0.003727 0.002851 0.001892 0.002587 -0.000856 35O 2dxy -0.000957 -0.002331 -0.000222 0.002963 0.003699 0.002777 35O 1f0 0.000050 0.000150 0.000118 0.000028 -0.000248 0.000420 35O 1f+1 0.000221 0.000585 0.000082 -0.000032 -0.000073 0.000153 35O 1f-1 0.000034 0.000233 -0.000036 -0.000163 -0.000078 0.000112 35O 1f+2 -0.000016 0.000024 0.000022 0.000159 0.000331 -0.000087 35O 1f-2 -0.000024 -0.000065 -0.000126 -0.000016 0.000323 -0.000231 35O 1f+3 0.000043 0.000262 -0.000125 0.000201 0.000034 0.000196 35O 1f-3 0.000263 0.000526 0.000082 -0.000051 -0.000356 -0.000160 120 121 122 123 124 125 0.12411 0.12675 0.12763 0.13035 0.13149 0.14607 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.004779 0.001331 0.001365 -0.005892 0.003901 0.003487 0Cu 2s 0.014782 -0.003960 -0.004500 0.017646 -0.013049 -0.010665 0Cu 3s -0.037788 0.010805 0.010309 -0.047623 0.029137 0.027813 0Cu 4s -0.043870 0.010676 0.015375 -0.048821 0.046294 0.031612 0Cu 5s 0.443727 -0.004087 -0.267030 0.118905 -0.888410 -0.043713 0Cu 6s -0.220313 -0.685442 0.477271 1.415651 1.394831 -0.926315 0Cu 1pz -0.001647 0.000420 -0.003584 -0.001959 0.003015 0.001543 0Cu 1px 0.005282 -0.000297 -0.003481 0.004380 -0.004926 -0.002255 0Cu 1py -0.002166 -0.001590 0.001621 0.002152 -0.000061 0.001615 0Cu 2pz 0.005084 -0.001055 0.010197 0.005367 -0.008714 -0.004207 0Cu 2px -0.014949 0.000813 0.010099 -0.012513 0.014687 0.006611 0Cu 2py 0.005939 0.004316 -0.004844 -0.006465 0.000161 -0.005317 0Cu 3pz -0.003384 -0.001151 0.001397 0.002636 0.000649 -0.002074 0Cu 3px -0.002184 0.000623 -0.001043 -0.000957 -0.006007 -0.000838 0Cu 3py 0.002418 0.002609 0.001625 0.001841 -0.000267 0.005138 0Cu 1dz2 0.000588 -0.002618 -0.000544 -0.000599 -0.002688 0.005450 0Cu 1dxz 0.002463 0.005729 0.003093 -0.003649 -0.005079 -0.002983 0Cu 1dyz 0.001139 -0.002264 0.003101 -0.002796 -0.001289 -0.001403 0Cu 1dx2y2 0.000214 -0.000978 0.006508 0.007312 0.006229 -0.009599 0Cu 1dxy 0.004340 -0.001169 -0.000923 -0.004124 0.000562 0.004213 0Cu 2dz2 0.000568 -0.002007 -0.000222 -0.000205 -0.001827 0.003523 0Cu 2dxz 0.001708 0.003544 0.001828 -0.000680 -0.003182 -0.001912 0Cu 2dyz -0.000955 -0.001336 -0.000655 -0.001505 -0.000397 -0.001888 0Cu 2dx2y2 -0.000807 -0.000295 0.003819 0.003889 0.003509 -0.005470 0Cu 2dxy 0.003473 0.000675 -0.001094 -0.001642 0.001494 0.004516 0Cu 3dz2 -0.000607 0.002930 0.001285 0.000351 0.005969 -0.005830 0Cu 3dxz -0.001761 -0.003247 -0.000788 -0.006021 0.009560 0.000298 0Cu 3dyz 0.010282 0.001840 0.014872 0.000769 -0.002352 0.007361 0Cu 3dx2y2 0.004789 0.000502 -0.004705 -0.003621 -0.010879 0.006306 0Cu 3dxy -0.008527 -0.008128 0.003663 -0.004522 -0.011031 -0.015560 0Cu 4pz 0.044788 -0.014143 -0.036487 -0.046460 -0.008598 0.016774 0Cu 4px 0.039676 0.008431 0.008335 0.000978 0.106993 0.004470 0Cu 4py -0.032967 -0.054684 -0.011330 0.016691 0.010279 -0.020136 0Cu 4dz2 -0.009069 0.073816 0.012618 -0.145429 -0.117813 0.093001 0Cu 4dxz -0.174438 0.018872 -0.007130 0.002574 -0.212677 0.086859 0Cu 4dyz -0.075670 -0.081572 -0.117997 -0.099630 -0.020280 -0.115061 0Cu 4dx2y2 0.115854 -0.188889 0.049720 0.205036 0.246829 -0.183407 0Cu 4dxy 0.167654 0.092565 0.033623 0.197703 0.086097 0.261374 0Cu 1f0 -0.000030 -0.000165 0.000095 -0.000360 0.000178 -0.000166 0Cu 1f+1 0.000109 -0.000053 -0.000161 -0.000121 -0.000109 0.000050 0Cu 1f-1 -0.000157 0.000090 -0.000034 -0.000383 -0.000078 -0.000447 0Cu 1f+2 0.000170 -0.000250 -0.000075 0.000254 -0.000237 -0.000131 0Cu 1f-2 -0.000037 -0.000148 0.000196 -0.000154 -0.000138 -0.000571 0Cu 1f+3 0.000320 0.000194 -0.000026 0.000233 -0.000230 0.000180 0Cu 1f-3 0.000004 -0.000241 -0.000123 -0.000056 -0.000161 -0.000355 1Cu 1s -0.000909 -0.000820 0.001666 0.006049 0.003127 -0.003348 1Cu 2s 0.003262 0.002400 -0.005436 -0.018429 -0.010780 0.010417 1Cu 3s -0.006385 -0.006720 0.012668 0.048316 0.022782 -0.026378 1Cu 4s -0.012715 -0.006069 0.018000 0.052342 0.040040 -0.031632 1Cu 5s 0.324680 -0.050023 -0.266393 -0.165580 -0.836192 0.058934 1Cu 6s -1.024906 0.768700 0.351949 -1.334946 1.332365 0.890443 1Cu 1pz 0.001699 -0.000372 0.003511 -0.002347 -0.002788 0.001263 1Cu 1px -0.001903 0.000363 0.003760 0.003604 0.004319 -0.001499 1Cu 1py 0.003042 -0.002146 -0.001619 0.001797 -0.000032 0.001786 1Cu 2pz -0.005155 0.001250 -0.009934 0.006489 0.008046 -0.003404 1Cu 2px 0.005392 -0.001034 -0.010856 -0.010303 -0.012926 0.004476 1Cu 2py -0.008609 0.005811 0.004766 -0.005486 0.000113 -0.005824 1Cu 3pz 0.002670 -0.001453 -0.001649 0.002516 -0.000604 -0.001983 1Cu 3px 0.000449 0.000171 0.000715 -0.000653 0.005879 -0.001292 1Cu 3py -0.001144 0.003443 -0.001085 0.002327 0.000192 0.005352 1Cu 1dz2 0.000709 0.003579 -0.000250 0.000422 -0.003127 -0.005466 1Cu 1dxz 0.004588 -0.007079 0.003287 0.001911 -0.005215 0.003693 1Cu 1dyz -0.000293 0.003336 0.003622 0.003271 -0.001984 0.000676 1Cu 1dx2y2 -0.001428 0.001156 0.006545 -0.005850 0.006797 0.008838 1Cu 1dxy 0.001939 0.001361 -0.000585 0.005345 0.000341 -0.004507 1Cu 2dz2 0.001134 0.002545 0.000040 0.000321 -0.001903 -0.003710 1Cu 2dxz 0.002782 -0.004433 0.001923 -0.000022 -0.003071 0.002176 1Cu 2dyz -0.001311 0.002233 -0.000203 0.002021 -0.000861 0.001552 1Cu 2dx2y2 -0.000099 0.000524 0.003893 -0.003453 0.003770 0.005313 1Cu 2dxy 0.000977 -0.000673 -0.001138 0.002265 0.001378 -0.004769 1Cu 3dz2 -0.004579 -0.002760 0.001118 0.000268 0.005316 0.005236 1Cu 3dxz -0.002789 0.003639 -0.000179 0.006874 0.009037 -0.000471 1Cu 3dyz 0.007046 -0.002610 0.014948 -0.000788 -0.002092 -0.008795 1Cu 3dx2y2 -0.003013 -0.000675 -0.005057 0.002555 -0.011655 -0.005595 1Cu 3dxy -0.000558 0.009629 0.005079 0.004343 -0.011838 0.016066 1Cu 4pz -0.025222 -0.013205 0.035541 -0.043827 0.011946 0.012722 1Cu 4px -0.022443 0.017609 -0.007721 -0.010088 -0.109840 0.017427 1Cu 4py 0.022913 -0.064694 0.007904 0.007476 -0.009937 -0.022545 1Cu 4dz2 0.054949 -0.073300 0.018111 0.140841 -0.113713 -0.096619 1Cu 4dxz -0.017922 -0.003818 -0.002081 -0.003940 -0.211357 -0.083335 1Cu 4dyz -0.113716 0.097973 -0.120431 0.114430 -0.025490 0.108061 1Cu 4dx2y2 0.014788 0.179899 0.039626 -0.191274 0.257660 0.173140 1Cu 4dxy -0.011471 -0.113004 0.001130 -0.201794 0.101237 -0.280267 1Cu 1f0 -0.000025 -0.000168 -0.000132 -0.000355 -0.000153 -0.000160 1Cu 1f+1 -0.000067 -0.000043 0.000151 -0.000114 0.000107 0.000048 1Cu 1f-1 0.000126 0.000061 0.000016 -0.000372 0.000080 -0.000429 1Cu 1f+2 -0.000077 -0.000206 0.000079 0.000285 0.000223 -0.000124 1Cu 1f-2 -0.000032 -0.000146 -0.000223 -0.000125 0.000143 -0.000568 1Cu 1f+3 -0.000031 0.000221 0.000066 0.000241 0.000218 0.000188 1Cu 1f-3 -0.000082 -0.000241 0.000102 -0.000054 0.000165 -0.000352 2C 1s 0.008519 0.000324 -0.002545 0.008581 -0.003357 0.001785 2C 2s 0.019510 0.001142 -0.005466 0.019371 -0.007302 0.004131 2C 3s -0.059003 -0.016000 0.003844 -0.051268 0.000401 -0.015403 2C 4s 0.113151 0.085554 0.039310 0.070604 0.066420 0.060127 2C 5s -1.499681 -0.026055 0.634754 -1.875976 0.362004 -1.183147 2C 1pz 0.006404 0.027925 0.017083 -0.024108 -0.005380 -0.001812 2C 1px 0.093590 0.025718 0.058020 0.016369 -0.037350 -0.018411 2C 1py -0.032983 -0.050837 -0.043116 0.109022 0.109012 0.038743 2C 2pz 0.007193 0.035139 0.044872 -0.021452 0.048644 -0.017674 2C 2px 0.018961 0.018285 0.025286 0.002857 -0.001565 -0.010924 2C 2py -0.011542 -0.002589 0.005712 0.012477 0.049367 -0.001523 2C 3pz -0.495963 0.127376 0.216152 -0.884535 0.033501 -0.453051 2C 3px 0.551153 0.042050 0.404479 0.084288 -0.270710 -0.288897 2C 3py -0.375911 -0.203145 0.046379 0.356182 0.912448 -0.041661 2C 1dz2 0.004319 0.001271 -0.000359 0.000637 -0.004238 0.002019 2C 1dxz 0.005746 0.001113 0.001960 -0.000322 -0.006558 -0.002083 2C 1dyz 0.001898 0.000602 -0.004359 0.006802 0.000358 0.006368 2C 1dx2y2 -0.005887 -0.000430 -0.001331 -0.001560 0.005978 0.001226 2C 1dxy 0.008088 -0.000988 0.003107 0.011330 0.001989 -0.000757 2C 2dz2 -0.000132 0.021607 0.027296 -0.047586 -0.012590 -0.016267 2C 2dxz 0.025307 0.029152 0.038635 -0.033817 -0.028784 -0.017005 2C 2dyz -0.056084 -0.021806 -0.013622 -0.034512 0.021645 -0.018255 2C 2dx2y2 -0.025729 -0.016548 -0.029747 0.028046 0.026206 0.020373 2C 2dxy 0.009167 -0.019449 -0.002425 0.034062 0.020657 0.000324 2C 1f0 -0.001719 0.000571 -0.000372 -0.001903 0.000268 0.000243 2C 1f+1 -0.001268 -0.002629 -0.000720 0.002055 0.002404 -0.000400 2C 1f-1 0.003203 0.002547 0.003265 -0.002204 -0.000085 -0.000895 2C 1f+2 0.005410 0.002667 0.003486 0.000025 -0.003239 0.000323 2C 1f-2 0.003806 0.002294 0.001521 0.001558 -0.000567 0.000873 2C 1f+3 -0.003990 0.000213 0.000986 -0.005731 -0.001285 -0.002664 2C 1f-3 -0.001906 -0.002870 -0.004234 0.005370 0.003629 0.002027 3C 1s 0.004304 -0.009823 -0.002096 -0.002055 -0.004152 -0.005346 3C 2s 0.009711 -0.022124 -0.004940 -0.004277 -0.008970 -0.012131 3C 3s -0.024404 0.058157 0.013745 0.000866 -0.002396 0.028093 3C 4s 0.024713 -0.073973 -0.034260 0.041955 0.090144 -0.118304 3C 5s -1.005836 2.063029 0.309690 0.593428 0.976226 2.909070 3C 1pz 0.084250 -0.120056 0.046818 -0.035785 0.099118 0.071740 3C 1px -0.038773 -0.057274 0.125832 -0.015592 0.000057 0.023948 3C 1py 0.026972 -0.031548 0.047432 -0.022399 -0.000077 0.007201 3C 2pz -0.001743 -0.003241 0.011958 -0.005049 0.055828 0.043156 3C 2px -0.028157 0.004168 0.034500 0.000447 0.020211 0.027094 3C 2py 0.044706 -0.031334 0.014053 -0.034008 -0.075823 -0.041078 3C 3pz 0.291871 -0.388251 0.250016 0.003475 1.057028 1.385305 3C 3px -0.411882 -0.229585 0.896735 0.135487 0.213943 0.557062 3C 3py 0.433623 -0.997165 0.130311 -0.254833 -0.243431 -1.296161 3C 1dz2 0.001991 0.004915 -0.006594 -0.001534 0.000099 0.004289 3C 1dxz -0.003477 -0.000809 0.005997 0.001511 -0.007446 -0.010447 3C 1dyz -0.005821 0.011416 0.001273 0.001917 -0.000291 0.010851 3C 1dx2y2 -0.001208 -0.003798 0.010726 0.002184 0.007980 0.014810 3C 1dxy -0.002587 0.004051 0.000750 0.000208 0.002590 0.009765 3C 2dz2 0.019817 0.005083 -0.037601 -0.000000 0.001355 -0.015356 3C 2dxz -0.051684 0.042182 0.016274 0.014052 -0.024226 0.002681 3C 2dyz -0.013099 -0.014878 -0.033993 0.014385 -0.030733 -0.055743 3C 2dx2y2 0.040572 -0.087586 0.061325 -0.034489 0.001169 -0.013935 3C 2dxy 0.014273 -0.030296 0.000165 -0.008285 -0.007632 -0.022248 3C 1f0 0.001541 -0.005660 0.005482 -0.002903 -0.001264 -0.000845 3C 1f+1 0.007009 -0.009489 0.002259 -0.002603 0.003037 -0.000685 3C 1f-1 0.000399 -0.001368 -0.003401 0.001009 0.000207 -0.002538 3C 1f+2 0.000432 -0.000012 0.002348 -0.001317 -0.001239 0.000280 3C 1f-2 -0.002068 0.000223 -0.002375 0.000741 -0.002983 -0.003958 3C 1f+3 -0.002623 -0.001618 0.005641 -0.000511 -0.000066 0.001796 3C 1f-3 -0.001481 -0.000504 -0.001129 0.001248 -0.002370 -0.003719 4C 1s -0.006914 -0.002024 0.002179 -0.003228 0.008048 -0.001679 4C 2s -0.015236 -0.004463 0.005096 -0.006152 0.018082 -0.003037 4C 3s 0.012461 0.010066 -0.003787 -0.033300 0.004972 -0.021270 4C 4s 0.141453 0.011917 -0.067062 0.353038 -0.245111 0.202656 4C 5s 0.852761 -0.216374 -0.762576 0.452251 -1.525781 0.276101 4C 1pz -0.043573 0.004700 0.007439 -0.028607 0.051377 -0.008853 4C 1px 0.015013 -0.001095 0.016160 0.035149 0.013420 -0.012447 4C 1py -0.016075 -0.010299 0.007368 -0.049646 -0.035648 -0.042264 4C 2pz -0.050740 0.025940 0.039903 -0.065634 0.007562 -0.028746 4C 2px -0.015337 0.049615 0.025010 -0.005662 -0.014643 -0.016146 4C 2py -0.056082 -0.038246 0.009577 -0.085208 -0.060053 -0.060514 4C 3pz -0.382168 -0.060372 0.154068 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0.015428 -0.026019 0.015849 -0.016104 0.020457 -0.017483 30O 1px -0.002932 -0.020840 0.015475 -0.008039 0.024433 0.014317 30O 1py -0.000199 -0.012442 0.027886 -0.015860 0.002246 0.014616 30O 2pz 0.000973 -0.020732 0.001611 -0.004437 0.010080 -0.018702 30O 2px 0.005385 -0.015681 0.014638 0.003345 0.041003 0.020191 30O 2py 0.004234 -0.004823 0.028650 -0.019111 0.009782 0.020623 30O 3pz 0.075064 -0.094988 0.036927 -0.072416 -0.061590 -0.064862 30O 3px -0.009186 0.018906 0.028055 -0.082582 0.104492 -0.044255 30O 3py 0.021625 -0.012496 0.071755 0.016306 0.143425 0.085900 30O 1dz2 0.000040 -0.000522 -0.000111 0.000014 0.000090 -0.000061 30O 1dxz -0.000533 0.000638 -0.000079 -0.000317 -0.000116 -0.000558 30O 1dyz -0.000777 0.000824 0.000859 0.000710 0.000353 0.000271 30O 1dx2y2 -0.000319 0.000079 0.000953 0.001126 0.000738 0.001521 30O 1dxy -0.000301 0.000449 -0.000392 -0.000227 -0.001372 -0.001072 30O 2dz2 -0.000460 -0.000464 0.002841 -0.000299 -0.003704 0.002278 30O 2dxz -0.001607 -0.002757 0.001118 -0.001315 -0.007488 -0.001262 30O 2dyz -0.004554 0.003447 -0.000925 0.000036 -0.005884 -0.000149 30O 2dx2y2 -0.002124 0.001639 0.004395 0.002354 0.005723 0.001595 30O 2dxy 0.002053 0.006512 -0.003524 0.000838 0.002839 -0.003453 30O 1f0 0.000113 -0.000054 0.000156 0.000015 0.000869 0.000241 30O 1f+1 0.000217 -0.000084 -0.000026 0.000005 0.000089 0.000244 30O 1f-1 -0.000119 -0.000049 -0.000059 0.000073 0.000156 0.000081 30O 1f+2 0.000059 -0.000138 -0.000531 -0.000188 -0.000582 -0.000666 30O 1f-2 -0.000110 -0.000248 0.000014 0.000113 -0.000698 -0.000294 30O 1f+3 0.000108 0.000285 -0.000495 -0.000207 -0.000658 -0.000541 30O 1f-3 0.000114 -0.000446 -0.000337 -0.000063 -0.000449 -0.000337 31O 1s 0.001201 -0.005371 -0.004379 0.004631 -0.003079 -0.008007 31O 2s 0.002321 -0.013362 -0.010420 0.011497 -0.007428 -0.020410 31O 3s 0.005120 0.026634 0.012450 -0.021684 0.008536 0.048967 31O 4s -0.051380 0.025364 0.055429 -0.022125 0.030229 -0.019050 31O 5s 0.193225 0.060674 0.034552 -0.048091 0.354852 0.312102 31O 1pz -0.014163 -0.025808 -0.018706 -0.017073 -0.019751 -0.016095 31O 1px -0.000004 -0.021995 -0.016243 -0.008594 -0.024444 0.013694 31O 1py 0.007839 -0.011954 -0.027849 -0.013197 0.000203 0.014913 31O 2pz -0.002991 -0.021540 -0.003686 -0.005436 -0.009796 -0.017697 31O 2px -0.004432 -0.015902 -0.014571 0.002458 -0.041496 0.019812 31O 2py 0.005008 -0.004272 -0.028384 -0.016941 -0.007875 0.020995 31O 3pz -0.086000 -0.087380 -0.046669 -0.070020 0.071917 -0.060921 31O 3px -0.017515 0.018750 -0.033522 -0.087669 -0.107670 -0.041781 31O 3py 0.021224 -0.010957 -0.067058 0.018465 -0.146062 0.082973 31O 1dz2 0.000380 0.000470 -0.000068 -0.000002 0.000091 0.000047 31O 1dxz -0.000585 -0.000542 -0.000032 0.000295 -0.000048 0.000590 31O 1dyz -0.001763 -0.000684 0.000713 -0.000656 0.000448 -0.000312 31O 1dx2y2 -0.001371 0.000046 0.000805 -0.001114 0.000820 -0.001514 31O 1dxy -0.000301 -0.000466 -0.000427 0.000275 -0.001448 0.000977 31O 2dz2 -0.000960 0.000491 0.002852 0.000024 -0.003785 -0.002397 31O 2dxz -0.002116 0.002996 0.001316 0.000948 -0.007792 0.001213 31O 2dyz -0.006040 -0.002870 -0.001096 0.000039 -0.005803 0.000192 31O 2dx2y2 -0.004789 -0.001139 0.004106 -0.002248 0.006131 -0.001671 31O 2dxy 0.001404 -0.006888 -0.003840 -0.000456 0.002998 0.003347 31O 1f0 -0.000182 -0.000035 -0.000153 -0.000011 -0.000865 0.000235 31O 1f+1 -0.000321 -0.000071 0.000006 -0.000001 -0.000098 0.000241 31O 1f-1 0.000018 -0.000057 0.000071 0.000088 -0.000163 0.000079 31O 1f+2 -0.000287 -0.000129 0.000480 -0.000174 0.000588 -0.000654 31O 1f-2 0.000267 -0.000245 -0.000008 0.000139 0.000737 -0.000271 31O 1f+3 -0.000250 0.000316 0.000499 -0.000187 0.000662 -0.000550 31O 1f-3 -0.000353 -0.000453 0.000269 -0.000047 0.000447 -0.000327 32O 1s 0.003896 -0.001934 -0.001614 0.001407 -0.004204 -0.003187 32O 2s 0.009832 -0.004836 -0.003816 0.003850 -0.009726 -0.008003 32O 3s -0.022608 0.010840 0.004730 -0.013819 0.009168 0.018378 32O 4s -0.003250 0.009391 0.022150 0.019532 0.079251 0.009323 32O 5s -0.134683 0.010719 -0.006803 -0.125752 -0.122185 0.056553 32O 1pz -0.002744 0.053358 -0.075008 -0.004470 0.022030 -0.010600 32O 1px 0.026594 -0.005286 -0.024241 0.075219 0.002065 -0.055274 32O 1py -0.027627 0.008673 0.011868 -0.046935 0.031900 0.003925 32O 2pz 0.001312 0.031655 -0.048502 -0.001524 0.007637 -0.010207 32O 2px 0.008785 0.003436 -0.010278 0.043415 0.018796 -0.037215 32O 2py -0.015100 0.006175 0.007253 -0.024173 0.017197 0.002389 32O 3pz -0.021795 0.153870 -0.165669 -0.049668 0.089754 -0.011434 32O 3px 0.078185 -0.025597 -0.086296 0.215855 -0.128434 -0.097758 32O 3py -0.045251 -0.024889 0.023168 -0.130438 0.054188 -0.050195 32O 1dz2 0.000126 -0.000157 0.000316 0.000689 -0.000137 -0.000256 32O 1dxz 0.000267 -0.000004 -0.000127 0.001150 0.000185 -0.000411 32O 1dyz -0.000331 -0.000448 0.000290 -0.000139 0.000041 -0.000048 32O 1dx2y2 0.000353 -0.000073 -0.000251 -0.000511 -0.000378 -0.000097 32O 1dxy 0.000191 -0.000046 -0.000005 0.000699 -0.000268 0.000529 32O 2dz2 0.002790 -0.004598 0.002714 0.003390 -0.003419 -0.004174 32O 2dxz 0.003264 -0.000223 -0.003781 0.006406 0.001724 -0.006340 32O 2dyz -0.001485 -0.001809 0.005437 -0.004071 -0.002100 0.001911 32O 2dx2y2 0.002711 -0.000006 -0.003297 0.002697 -0.004725 -0.000356 32O 2dxy -0.001875 0.001373 0.001981 -0.002325 0.000076 0.005144 32O 1f0 0.000319 0.000050 -0.000537 0.000286 -0.000222 -0.000441 32O 1f+1 -0.000205 0.000412 -0.000401 -0.000021 0.000332 -0.000012 32O 1f-1 0.000395 -0.000620 0.000252 0.000294 -0.000470 -0.000794 32O 1f+2 -0.000158 0.000423 -0.000242 -0.000086 0.000187 0.000246 32O 1f-2 0.000424 -0.000185 -0.000364 0.000796 -0.000038 -0.000690 32O 1f+3 -0.000020 0.000124 -0.000021 0.000096 -0.000139 0.000394 32O 1f-3 -0.000144 0.000095 0.000246 0.000260 0.000037 0.000316 33O 1s -0.000936 -0.000733 -0.002175 0.011441 -0.001363 -0.001269 33O 2s -0.002904 -0.001688 -0.005410 0.028504 -0.003097 -0.002974 33O 3s 0.014524 0.001203 0.010429 -0.057482 -0.000105 0.002283 33O 4s -0.045533 0.019366 0.002343 -0.037786 0.025613 0.023807 33O 5s 0.134390 -0.058681 0.119565 -0.170960 0.269162 -0.066004 33O 1pz 0.023510 0.004685 0.004052 -0.006376 0.007026 0.008049 33O 1px -0.004869 0.015664 -0.000552 -0.000732 -0.020351 0.016206 33O 1py -0.004078 -0.025227 0.007810 0.029326 -0.048870 0.005979 33O 2pz 0.015313 0.009533 0.003793 0.005084 0.016675 0.006168 33O 2px -0.002930 0.012185 0.001021 -0.004288 -0.032970 0.004826 33O 2py -0.006346 -0.010965 -0.003620 0.024692 -0.038828 0.007664 33O 3pz 0.042280 -0.058149 0.035843 0.007830 0.104261 0.032229 33O 3px -0.000474 0.057184 -0.048944 -0.070009 -0.103269 0.050244 33O 3py 0.010052 -0.088220 0.072997 0.061847 -0.063599 0.025578 33O 1dz2 0.000032 0.000282 -0.000498 0.000628 -0.000929 -0.000310 33O 1dxz -0.000435 -0.000127 0.000366 -0.000238 0.000728 0.000152 33O 1dyz 0.000622 -0.000205 -0.000589 -0.000294 0.000254 -0.000912 33O 1dx2y2 -0.000146 -0.000081 -0.000218 -0.000091 0.000539 0.000153 33O 1dxy -0.000058 0.000252 0.000407 0.000352 0.000204 0.000598 33O 2dz2 0.001544 -0.000735 -0.000585 0.003125 -0.003297 -0.001035 33O 2dxz -0.003033 0.004469 -0.002150 -0.006899 -0.004569 -0.001166 33O 2dyz 0.003120 -0.000689 -0.002263 -0.004791 0.005579 -0.003135 33O 2dx2y2 -0.001045 -0.002022 0.002716 0.004438 0.006078 0.002417 33O 2dxy -0.001073 0.000689 0.001423 -0.002149 0.001983 -0.000565 33O 1f0 -0.000039 0.000162 -0.000250 -0.000204 -0.000407 -0.000181 33O 1f+1 -0.000285 0.000323 0.000072 -0.000467 0.000120 0.000055 33O 1f-1 0.000253 -0.000141 0.000031 -0.000147 0.000397 -0.000282 33O 1f+2 0.000085 -0.000293 0.000104 0.000560 0.000822 0.000111 33O 1f-2 -0.000127 0.000235 0.000059 0.000014 -0.000389 0.000319 33O 1f+3 0.000083 -0.000232 0.000193 0.000110 0.000722 0.000155 33O 1f-3 -0.000064 0.000041 0.000181 -0.000125 -0.000059 0.000096 34O 1s -0.005334 -0.001004 0.002956 -0.008465 -0.001471 -0.000290 34O 2s -0.013220 -0.002721 0.007825 -0.021001 -0.003243 -0.001301 34O 3s 0.025686 0.009151 -0.023331 0.040686 -0.001721 0.013499 34O 4s 0.019939 -0.014063 0.032770 0.034550 0.036716 -0.060484 34O 5s 0.034140 0.156912 -0.068639 0.130072 0.170411 0.186602 34O 1pz -0.037592 -0.040887 -0.033321 -0.024150 -0.037629 0.005345 34O 1px 0.008832 0.007029 -0.005632 -0.020535 0.023627 -0.011019 34O 1py -0.025210 0.006528 0.012648 -0.010527 0.003526 0.013746 34O 2pz -0.023881 -0.030487 -0.020441 -0.017064 -0.033064 0.010668 34O 2px 0.005412 0.005660 0.009418 -0.016858 0.035832 -0.028360 34O 2py -0.018357 0.009010 0.007285 -0.010649 0.003679 0.013433 34O 3pz -0.085128 -0.080363 -0.098116 -0.046132 -0.044402 -0.044653 34O 3px -0.024135 -0.007944 0.009719 -0.088048 0.125928 0.024405 34O 3py -0.013234 -0.009149 0.012596 0.035729 -0.065063 0.104402 34O 1dz2 -0.000145 -0.000455 -0.000578 0.000440 0.000137 0.000031 34O 1dxz -0.000001 0.000979 0.000155 -0.000476 -0.000123 0.000675 34O 1dyz 0.000161 -0.000846 -0.000207 0.000445 -0.000470 0.000256 34O 1dx2y2 0.000291 0.000065 -0.000225 -0.000231 0.000263 -0.000506 34O 1dxy -0.000220 -0.000188 -0.000064 0.000051 0.001601 -0.002383 34O 2dz2 0.001868 -0.000626 -0.002445 0.003038 -0.003636 -0.001907 34O 2dxz 0.003611 0.003328 0.000071 -0.000592 -0.000630 0.000396 34O 2dyz -0.005289 -0.005362 -0.002823 -0.000468 -0.005113 0.002289 34O 2dx2y2 0.000096 -0.002356 0.000637 -0.004641 0.007435 -0.002444 34O 2dxy -0.001188 -0.000365 -0.000159 0.003871 0.003229 -0.004191 34O 1f0 -0.000155 -0.000295 -0.000012 0.000010 0.000112 -0.000206 34O 1f+1 -0.000112 -0.000189 -0.000358 0.000474 -0.000896 0.000216 34O 1f-1 -0.000043 0.000135 0.000197 -0.000126 -0.000026 0.000262 34O 1f+2 0.000198 0.000173 0.000081 -0.000011 -0.000319 0.000280 34O 1f-2 -0.000073 -0.000332 0.000020 0.000079 -0.000382 -0.000126 34O 1f+3 -0.000134 0.000239 -0.000196 0.000329 -0.000991 0.000624 34O 1f-3 0.000083 -0.000008 -0.000000 -0.000522 -0.000208 0.000756 35O 1s -0.000986 0.000784 0.001819 -0.003028 -0.004479 0.008006 35O 2s -0.002975 0.002157 0.004278 -0.007156 -0.010832 0.020103 35O 3s 0.013485 -0.007652 -0.004793 0.007583 0.014281 -0.042421 35O 4s -0.036325 0.013898 -0.028364 0.042109 0.038542 -0.010920 35O 5s 0.172267 -0.013669 0.080565 -0.097561 0.392735 -0.301528 35O 1pz -0.013120 0.017238 -0.019736 0.016744 -0.003760 0.009516 35O 1px -0.012646 0.011960 -0.008021 -0.013623 0.025518 0.003247 35O 1py -0.001134 -0.023669 0.018291 0.011076 -0.026813 -0.001513 35O 2pz -0.012632 0.023782 -0.021443 0.012863 -0.002217 0.005479 35O 2px -0.005790 0.012422 -0.005200 -0.005904 0.043091 -0.002214 35O 2py -0.003186 -0.006410 0.007186 0.007620 -0.011470 0.006989 35O 3pz -0.042808 -0.019698 0.012681 0.053031 0.031876 0.042286 35O 3px -0.020630 0.050202 0.012656 -0.035450 0.196172 0.017468 35O 3py -0.011822 -0.071514 0.080427 0.054306 0.013860 -0.024787 35O 1dz2 0.000105 0.000122 -0.000127 -0.000413 0.000447 0.000133 35O 1dxz 0.000454 0.000205 -0.000439 -0.000787 -0.001298 0.000482 35O 1dyz 0.000581 -0.000042 0.000149 -0.001135 -0.000431 0.000073 35O 1dx2y2 -0.000533 0.000091 -0.000205 0.001008 -0.000635 0.000585 35O 1dxy 0.000789 -0.000589 0.000075 -0.001444 -0.000200 -0.000214 35O 2dz2 0.001918 0.000307 -0.001096 -0.004074 -0.002790 -0.000889 35O 2dxz 0.003750 -0.000706 -0.000010 -0.001888 -0.005073 0.001789 35O 2dyz 0.002578 -0.000504 -0.002033 -0.003644 0.003335 -0.002241 35O 2dx2y2 0.002513 -0.001114 0.003286 0.002137 0.005489 0.001390 35O 2dxy 0.004499 -0.001184 0.001443 -0.002581 0.007546 -0.000642 35O 1f0 -0.000167 0.000088 -0.000077 0.000065 0.000452 -0.000156 35O 1f+1 0.000119 -0.000096 -0.000030 -0.000325 -0.000527 -0.000143 35O 1f-1 -0.000045 -0.000031 0.000039 -0.000061 -0.000192 -0.000064 35O 1f+2 0.000144 0.000099 -0.000090 -0.000032 -0.000528 0.000210 35O 1f-2 0.000237 -0.000095 0.000193 -0.000433 -0.000130 0.000013 35O 1f+3 0.000262 -0.000063 -0.000051 -0.000447 -0.000242 -0.000320 35O 1f-3 -0.000111 0.000050 -0.000171 0.000243 -0.001078 -0.000160 126 127 128 129 130 131 0.14806 0.14979 0.15331 0.16866 0.17139 0.17244 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000669 0.001404 -0.005852 0.002805 -0.003312 0.001025 0Cu 2s -0.002180 -0.004355 0.015851 -0.008478 0.010164 -0.003299 0Cu 3s 0.005103 0.011092 -0.050237 0.022547 -0.026362 0.007901 0Cu 4s 0.007440 0.013444 -0.029425 0.023886 -0.030446 0.010977 0Cu 5s -0.104208 -0.025526 -0.490366 -0.385090 0.266720 -0.581701 0Cu 6s 0.141469 -0.381438 0.980398 0.795536 -0.411729 1.187362 0Cu 1pz 0.001774 0.002378 -0.005685 -0.000316 0.012931 0.006449 0Cu 1px -0.000641 0.000124 0.022774 -0.003434 0.008993 -0.010505 0Cu 1py 0.000109 -0.000888 0.011302 -0.013472 -0.001506 0.008985 0Cu 2pz -0.005274 -0.007446 0.015892 0.000856 -0.036645 -0.018972 0Cu 2px 0.001783 -0.000507 -0.064284 0.009809 -0.025697 0.031179 0Cu 2py -0.000351 0.002297 -0.033017 0.038242 0.004290 -0.027014 0Cu 3pz 0.001414 0.004541 0.004463 0.000600 -0.007382 0.003507 0Cu 3px 0.000451 0.001094 -0.012773 0.000834 -0.002495 -0.009684 0Cu 3py 0.000309 0.002171 0.003320 0.006758 0.000756 0.008866 0Cu 1dz2 0.002270 -0.003471 -0.002715 -0.004557 0.011240 0.009434 0Cu 1dxz -0.005127 0.008054 -0.013183 0.001763 -0.015680 0.001167 0Cu 1dyz 0.009566 -0.002926 0.001397 -0.005732 -0.008186 0.007452 0Cu 1dx2y2 -0.001733 -0.002040 0.017916 -0.000687 -0.008680 -0.008694 0Cu 1dxy 0.002450 0.005104 -0.008742 0.020039 0.001281 -0.028095 0Cu 2dz2 0.001898 -0.002692 -0.002279 -0.002086 0.002061 0.004264 0Cu 2dxz -0.001594 0.005880 -0.006529 -0.000640 -0.002930 0.001659 0Cu 2dyz 0.003960 -0.001635 -0.000205 -0.000934 -0.002867 0.001610 0Cu 2dx2y2 0.000267 -0.000686 0.008022 0.001623 -0.001966 -0.004977 0Cu 2dxy 0.001495 0.004034 -0.000693 0.004060 -0.000198 -0.007730 0Cu 3dz2 0.002063 0.006958 0.004878 -0.000789 0.023705 0.010646 0Cu 3dxz -0.006654 -0.013148 -0.000145 0.010255 -0.030761 0.004354 0Cu 3dyz 0.021871 0.002622 0.004579 -0.012841 -0.005419 0.014889 0Cu 3dx2y2 -0.005234 -0.001399 0.004546 -0.013106 -0.014582 -0.013388 0Cu 3dxy 0.004756 -0.007980 -0.020741 0.036827 0.006227 -0.043748 0Cu 4pz -0.014535 -0.020065 -0.110976 -0.010881 0.145216 -0.026840 0Cu 4px -0.005820 -0.000057 0.367988 -0.011568 0.075208 0.134880 0Cu 4py -0.000729 -0.016161 0.036190 -0.140165 -0.017538 -0.060310 0Cu 4dz2 0.183200 -0.092427 -0.209430 0.063441 -0.175126 -0.122820 0Cu 4dxz 0.075542 0.270062 -0.196167 -0.004101 0.266541 -0.098652 0Cu 4dyz 0.293546 0.143237 -0.089842 0.032120 0.296629 -0.055515 0Cu 4dx2y2 0.136939 0.054531 0.276005 -0.091206 0.194454 0.255417 0Cu 4dxy 0.165417 0.117106 0.427451 -0.451768 0.000550 0.709202 0Cu 1f0 0.000126 0.000060 -0.000375 0.000467 0.000164 -0.000151 0Cu 1f+1 -0.000182 -0.000357 0.000141 0.000061 -0.000432 -0.000151 0Cu 1f-1 0.000128 -0.000435 -0.000143 0.000749 -0.000532 -0.000358 0Cu 1f+2 0.000131 0.000633 0.000337 -0.000174 0.001089 -0.000043 0Cu 1f-2 -0.000368 0.000140 0.000006 0.000603 0.000510 -0.000293 0Cu 1f+3 -0.000024 -0.000315 0.000545 -0.000389 -0.000536 0.000108 0Cu 1f-3 0.000177 -0.000159 0.000147 0.000349 0.000112 -0.000278 1Cu 1s 0.000466 -0.001432 -0.005111 -0.002955 0.003388 -0.004367 1Cu 2s -0.001569 0.004459 0.013744 0.009001 -0.010496 0.013406 1Cu 3s 0.003459 -0.011284 -0.044011 -0.023613 0.026781 -0.034742 1Cu 4s 0.005632 -0.013571 -0.023386 -0.025513 0.031629 -0.039879 1Cu 5s -0.093779 0.009701 -0.557088 0.350904 -0.237728 -0.177808 1Cu 6s 0.150814 0.405530 1.112201 -0.719067 0.349190 0.648128 1Cu 1pz -0.001728 0.002035 0.005480 -0.000436 0.012323 -0.002908 1Cu 1px 0.000496 -0.000037 -0.022196 -0.003028 0.008259 0.004664 1Cu 1py -0.000055 -0.001070 -0.011026 -0.013360 -0.001139 -0.008190 1Cu 2pz 0.005157 -0.006441 -0.015283 0.001209 -0.034769 0.008844 1Cu 2px -0.001363 -0.000066 0.062536 0.008578 -0.023483 -0.014382 1Cu 2py 0.000185 0.002835 0.032119 0.037851 0.003174 0.024659 1Cu 3pz -0.001594 0.004502 -0.004610 0.000460 -0.007719 -0.004504 1Cu 3px -0.000493 0.001358 0.013259 0.001512 -0.003141 0.010021 1Cu 3py -0.000231 0.002005 -0.002789 0.006725 0.001155 -0.008985 1Cu 1dz2 0.003499 0.004220 -0.003170 0.005537 -0.011768 0.009719 1Cu 1dxz -0.004958 -0.008815 -0.013908 -0.001127 0.014821 0.005430 1Cu 1dyz 0.013121 0.004490 0.001476 0.006248 0.008905 0.007673 1Cu 1dx2y2 -0.000914 0.002104 0.019210 -0.000450 0.009668 -0.011558 1Cu 1dxy 0.003799 -0.005340 -0.008319 -0.022222 0.000209 -0.028084 1Cu 2dz2 0.002655 0.003172 -0.002679 0.002502 -0.002153 0.004557 1Cu 2dxz -0.001496 -0.006319 -0.007157 0.000864 0.002793 0.002722 1Cu 2dyz 0.006245 0.002485 -0.000144 0.001096 0.003465 0.001860 1Cu 2dx2y2 0.000741 0.000857 0.009100 -0.002081 0.002449 -0.006025 1Cu 2dxy 0.002320 -0.004014 -0.000475 -0.004888 0.000671 -0.008574 1Cu 3dz2 0.003526 -0.006895 0.004431 0.001544 -0.024826 0.009839 1Cu 3dxz -0.007036 0.012414 -0.001183 -0.009858 0.030614 0.011220 1Cu 3dyz 0.024083 -0.001001 0.004274 0.013705 0.006041 0.013542 1Cu 3dx2y2 -0.005375 0.001516 0.005713 0.012476 0.015044 -0.016055 1Cu 3dxy 0.005767 0.007678 -0.020320 -0.040106 -0.004382 -0.040555 1Cu 4pz 0.017349 -0.021580 0.110797 -0.007093 0.134115 0.060358 1Cu 4px 0.005391 -0.005880 -0.364876 -0.023687 0.078502 -0.173850 1Cu 4py 0.000428 -0.013956 -0.033930 -0.129157 -0.018908 0.075038 1Cu 4dz2 0.177869 0.098134 -0.207975 -0.073921 0.192215 -0.165236 1Cu 4dxz 0.082446 -0.271503 -0.193638 -0.010942 -0.249479 -0.202981 1Cu 4dyz 0.299455 -0.134538 -0.080668 -0.032875 -0.285512 -0.106441 1Cu 4dx2y2 0.144771 -0.042650 0.277491 0.114337 -0.206007 0.323024 1Cu 4dxy 0.161900 -0.097612 0.421261 0.497041 -0.023665 0.685584 1Cu 1f0 -0.000122 0.000050 0.000350 0.000455 0.000117 0.000189 1Cu 1f+1 0.000188 -0.000355 -0.000128 0.000057 -0.000436 0.000015 1Cu 1f-1 -0.000123 -0.000428 0.000116 0.000717 -0.000504 0.000168 1Cu 1f+2 -0.000148 0.000604 -0.000348 -0.000194 0.001037 0.000009 1Cu 1f-2 0.000331 0.000146 -0.000036 0.000576 0.000485 0.000169 1Cu 1f+3 0.000039 -0.000310 -0.000521 -0.000401 -0.000487 -0.000257 1Cu 1f-3 -0.000173 -0.000164 -0.000144 0.000354 0.000107 0.000122 2C 1s -0.005062 0.005851 0.001017 0.001560 -0.001537 -0.002068 2C 2s -0.011532 0.013505 0.002341 0.003290 -0.003290 -0.003996 2C 3s 0.012423 -0.039331 -0.002089 0.013739 -0.015268 -0.028223 2C 4s -0.019147 0.162584 0.018924 -0.115926 0.096762 0.215266 2C 5s 3.458842 -3.006817 -0.428533 0.287544 0.157037 0.084028 2C 1pz 0.034682 -0.004313 -0.063549 -0.072564 0.098730 0.072121 2C 1px 0.009964 0.018577 -0.045484 -0.004879 0.032047 0.030508 2C 1py 0.019024 -0.069188 -0.019918 -0.028472 -0.004698 -0.037561 2C 2pz 0.134674 -0.041481 -0.013711 -0.087009 0.107119 0.124600 2C 2px 0.027318 -0.001192 -0.024874 -0.014904 0.036340 0.006893 2C 2py 0.086476 -0.050874 -0.016590 -0.051109 0.037279 0.027539 2C 3pz 1.620817 -1.405256 -0.754304 -0.476995 0.952127 0.249542 2C 3px 0.269545 -0.142555 -0.316199 0.240670 0.139186 0.225880 2C 3py 1.171066 -1.362420 -0.349192 -0.375063 0.172802 0.115972 2C 1dz2 -0.010974 0.014394 0.006391 0.004766 -0.004498 0.003177 2C 1dxz -0.006498 0.008254 -0.000554 0.002806 0.001432 -0.002929 2C 1dyz -0.014055 0.015502 0.010398 0.003114 -0.010940 -0.000230 2C 1dx2y2 0.006369 -0.007406 -0.000809 -0.004729 0.001755 0.001712 2C 1dxy -0.002455 0.000787 -0.001980 0.001698 -0.003393 -0.003868 2C 2dz2 0.047148 -0.023292 0.005981 0.000572 0.006073 0.016129 2C 2dxz 0.027746 0.002469 -0.001187 -0.002487 0.013031 0.032430 2C 2dyz 0.046266 -0.051955 0.025259 0.009379 -0.013444 -0.025813 2C 2dx2y2 -0.021502 -0.003202 0.002350 -0.000573 -0.003145 -0.016176 2C 2dxy 0.007076 -0.018988 0.005034 0.007589 -0.009546 -0.013023 2C 1f0 0.001411 -0.000458 -0.000293 -0.000171 0.001723 0.000787 2C 1f+1 0.001880 -0.003176 0.001347 0.001716 -0.001425 -0.003133 2C 1f-1 0.005515 -0.001572 -0.001088 -0.002896 0.003802 0.005893 2C 1f+2 -0.001680 0.003568 -0.001641 -0.000279 0.001548 0.003933 2C 1f-2 0.000357 0.002482 -0.002474 -0.003084 0.004174 0.004361 2C 1f+3 0.002632 -0.003007 0.001093 0.001454 -0.000942 -0.001994 2C 1f-3 -0.002052 0.000089 0.000407 -0.000189 -0.001011 -0.002871 3C 1s 0.002828 0.001082 0.000881 -0.000932 -0.001572 -0.001291 3C 2s 0.006301 0.002534 0.001856 -0.001854 -0.003170 -0.002381 3C 3s 0.004225 -0.009057 0.004009 -0.021079 -0.019602 -0.024554 3C 4s -0.015528 0.052809 -0.009453 0.101637 0.153853 0.168743 3C 5s -2.997150 -1.152543 -0.268603 0.337066 -0.542847 0.437915 3C 1pz -0.003373 0.034624 -0.001256 -0.008653 0.032414 -0.031515 3C 1px -0.006922 0.000328 -0.013017 0.017401 0.002644 -0.016029 3C 1py 0.036657 0.014385 0.078754 -0.106600 -0.078498 -0.067558 3C 2pz -0.063052 -0.006302 -0.005514 0.041598 0.048074 0.039245 3C 2px -0.049742 -0.012248 -0.010447 0.030108 0.026090 0.011337 3C 2py 0.126497 0.030879 0.026708 -0.129090 -0.093511 -0.107400 3C 3pz -0.923475 -0.036319 -0.214019 0.125271 0.434023 -0.099749 3C 3px -0.569059 -0.266969 -0.166139 0.636809 -0.063752 0.285811 3C 3py 1.470993 0.585554 0.832004 -0.990917 -0.358458 -0.356499 3C 1dz2 -0.001685 0.000371 -0.003288 -0.000569 0.001640 -0.003658 3C 1dxz 0.005242 -0.001067 0.004174 0.000139 -0.004732 0.003754 3C 1dyz -0.010976 -0.006826 -0.008468 0.011413 0.002657 0.001937 3C 1dx2y2 -0.010414 -0.002493 -0.002169 0.004205 0.003950 0.000300 3C 1dxy -0.007440 -0.002882 -0.006164 0.007470 0.001908 -0.000204 3C 2dz2 0.008266 -0.002013 -0.000307 0.002140 0.004774 0.018129 3C 2dxz -0.022371 -0.019305 -0.006646 0.004591 -0.004397 -0.004874 3C 2dyz 0.033429 0.014895 -0.023123 0.011964 0.013460 0.016117 3C 2dx2y2 0.054329 0.022675 -0.001695 -0.022518 -0.005004 -0.035118 3C 2dxy 0.028153 0.014167 -0.009569 -0.000742 0.005553 0.004612 3C 1f0 0.004254 0.001664 0.000803 -0.004067 -0.002137 -0.004862 3C 1f+1 0.002485 0.002413 0.000019 -0.000365 0.001313 -0.000238 3C 1f-1 0.000035 0.001030 -0.001180 0.002692 0.001459 0.002759 3C 1f+2 0.003204 -0.000212 0.002769 -0.004775 -0.004386 -0.004534 3C 1f-2 0.002367 0.001062 -0.001670 0.000719 0.000499 0.001089 3C 1f+3 -0.002229 -0.000301 -0.000936 0.001028 0.000681 -0.001644 3C 1f-3 0.001852 0.000539 -0.001685 0.001151 0.002000 0.002319 4C 1s 0.017592 -0.018732 -0.018673 -0.014612 0.017878 0.005914 4C 2s 0.038617 -0.041277 -0.042191 -0.033261 0.040609 0.013317 4C 3s -0.010661 0.029887 0.087394 0.075556 -0.074645 0.016516 4C 4s -0.468413 0.457408 0.142728 -0.036483 -0.074812 -0.235093 4C 5s -2.883187 2.135173 0.976831 1.331453 -1.968296 -1.874300 4C 1pz 0.090155 -0.107210 -0.001295 -0.016399 0.004077 0.002558 4C 1px 0.013815 -0.030744 -0.022194 -0.020770 0.009743 -0.044520 4C 1py 0.037620 -0.025673 -0.022559 0.011112 0.051951 0.005494 4C 2pz 0.174344 -0.164888 -0.000181 -0.074533 0.020149 -0.038252 4C 2px 0.030430 -0.057419 -0.005550 -0.016598 0.019657 -0.080280 4C 2py 0.077650 -0.054797 -0.020012 0.006739 0.094788 -0.027895 4C 3pz 1.836491 -1.536974 -0.491621 0.127360 0.154258 0.187694 4C 3px 0.248354 -0.349639 -0.359722 -0.108482 0.223740 -0.613942 4C 3py 1.181257 -0.971301 -0.434338 -0.055567 0.024865 -0.187164 4C 1dz2 0.002228 -0.001340 -0.001435 -0.004324 -0.000840 -0.000713 4C 1dxz 0.002012 -0.001105 0.005686 0.002019 -0.006422 0.001471 4C 1dyz 0.002163 0.001813 -0.002634 -0.007124 0.010405 0.009068 4C 1dx2y2 -0.001589 0.000111 -0.002715 -0.009064 0.003981 0.005563 4C 1dxy 0.000639 0.000690 -0.001334 -0.005848 0.004718 0.006466 4C 2dz2 -0.033165 -0.000223 -0.021422 0.019414 -0.006866 -0.013108 4C 2dxz -0.018597 -0.006232 0.005179 0.034209 -0.004026 -0.004458 4C 2dyz -0.050092 0.010998 -0.037949 -0.007243 -0.012737 -0.011987 4C 2dx2y2 0.013429 0.009263 0.000976 -0.013871 0.014263 -0.008148 4C 2dxy -0.013376 0.008829 -0.017138 -0.003449 0.002733 -0.024039 4C 1f0 0.003005 -0.001228 0.001633 0.000171 0.000621 0.003745 4C 1f+1 0.003926 -0.003634 0.000239 0.004051 -0.000658 0.001880 4C 1f-1 0.007273 -0.003948 0.000266 -0.000881 0.001774 0.004090 4C 1f+2 -0.005809 0.005399 -0.002909 -0.002592 0.000717 -0.003153 4C 1f-2 0.002557 -0.001310 -0.001439 -0.000992 0.000253 0.000007 4C 1f+3 -0.000413 0.000590 -0.001434 0.000492 0.001454 -0.002275 4C 1f-3 0.003703 -0.004053 0.000540 0.001265 -0.003091 0.002043 5C 1s -0.014231 -0.004089 -0.018534 0.019401 0.014743 0.004652 5C 2s -0.031164 -0.008529 -0.041899 0.044053 0.033600 0.010362 5C 3s 0.006042 -0.008722 0.084812 -0.082949 -0.077904 0.016151 5C 4s 0.386049 0.199013 0.154427 -0.073001 0.055379 -0.188923 5C 5s 2.481825 0.499640 0.992662 -2.215047 -1.316638 -1.523209 5C 1pz -0.030838 -0.036423 -0.024927 0.050469 -0.018357 0.016478 5C 1px -0.027398 -0.025731 0.013297 0.007169 0.001395 0.017824 5C 1py 0.072474 0.012136 0.010513 -0.013330 -0.015597 0.020254 5C 2pz -0.065297 -0.063521 -0.029458 0.098132 -0.024655 0.001585 5C 2px -0.061440 -0.031158 0.007877 0.031703 0.052491 -0.005473 5C 2py 0.158069 0.043619 0.007123 -0.052840 -0.058042 0.061196 5C 3pz -0.997273 -0.323668 -0.393058 0.126655 -0.087880 0.033489 5C 3px -0.724223 -0.230979 0.090161 -0.136161 0.103948 0.406877 5C 3py 1.666892 0.602089 0.532084 -0.367848 0.223698 -0.201588 5C 1dz2 0.000075 -0.003032 0.003671 -0.003674 -0.010032 -0.002993 5C 1dxz -0.001363 -0.000922 -0.000252 -0.002098 -0.004777 -0.004014 5C 1dyz 0.001152 -0.001948 0.003159 -0.012275 -0.009193 -0.008276 5C 1dx2y2 0.002244 0.001992 -0.004251 0.005708 0.002424 0.000572 5C 1dxy 0.000953 -0.001711 0.000943 -0.001138 -0.002933 -0.000961 5C 2dz2 -0.006695 -0.005254 0.006834 -0.013637 -0.002134 0.010168 5C 2dxz 0.018878 0.003996 -0.003663 -0.006707 -0.009308 0.009129 5C 2dyz -0.040776 -0.013656 0.038973 0.018438 -0.012697 0.016577 5C 2dx2y2 -0.040151 -0.013065 0.008648 0.029764 0.039930 0.021670 5C 2dxy -0.030670 -0.010657 0.009344 0.005834 0.008357 -0.006110 5C 1f0 0.002786 0.001083 0.000442 -0.003020 -0.001325 -0.001831 5C 1f+1 -0.002078 0.000254 0.001336 -0.003132 -0.001632 0.000681 5C 1f-1 -0.000166 -0.000694 -0.000468 0.000638 0.001365 0.001504 5C 1f+2 0.004867 0.000319 0.001425 -0.000370 -0.002355 -0.000129 5C 1f-2 0.005052 0.001448 -0.001234 0.000324 0.001738 -0.002418 5C 1f+3 -0.005460 -0.003311 0.002565 0.001057 -0.003831 0.006550 5C 1f-3 0.002805 0.002344 0.000495 0.001441 0.003147 0.000188 6C 1s -0.014970 0.003413 -0.018794 -0.019437 -0.014549 0.005938 6C 2s -0.032779 0.007028 -0.042463 -0.044140 -0.033166 0.013246 6C 3s 0.006768 0.010221 0.084582 0.084981 0.075375 0.013012 6C 4s 0.406895 -0.186437 0.165750 0.065178 -0.048093 -0.212236 6C 5s 2.564893 -0.398575 1.034704 2.147604 1.370124 -1.645869 6C 1pz 0.032543 -0.035132 0.024529 0.049814 -0.019574 -0.016516 6C 1px 0.029169 -0.025057 -0.011064 0.006545 0.003001 -0.038125 6C 1py -0.076085 0.009160 -0.012362 -0.015274 -0.013979 -0.022902 6C 2pz 0.068813 -0.060668 0.027819 0.098767 -0.027536 0.005020 6C 2px 0.064423 -0.029395 -0.000499 0.030567 0.052373 -0.051463 6C 2py -0.164729 0.037134 -0.009267 -0.057194 -0.054070 -0.071443 6C 3pz 1.031664 -0.281718 0.403506 0.128378 -0.099311 0.042321 6C 3px 0.750534 -0.217994 -0.050451 -0.169730 0.111036 -0.642194 6C 3py -1.732125 0.536961 -0.562023 -0.360872 0.236097 0.192718 6C 1dz2 0.000014 0.003135 0.003667 0.003636 0.010172 -0.002160 6C 1dxz 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-0.001016 -0.005756 -0.003652 -0.005429 32O 1f0 0.000147 0.000033 -0.000324 0.000111 -0.000011 -0.000100 32O 1f+1 0.000251 0.000191 0.000171 0.000060 -0.000077 0.000149 32O 1f-1 0.000160 -0.000800 -0.000652 0.000675 -0.000223 0.000335 32O 1f+2 0.000023 0.000265 0.000250 -0.000212 0.000194 -0.000164 32O 1f-2 -0.000216 0.000528 -0.000783 0.000072 0.000745 -0.000039 32O 1f+3 -0.000022 0.000011 0.000037 -0.000441 -0.000289 -0.000585 32O 1f-3 0.000092 -0.000330 -0.000529 -0.000281 -0.000231 -0.000392 33O 1s 0.002889 0.003245 0.013857 -0.010293 0.013724 0.002361 33O 2s 0.008098 0.008735 0.034158 -0.025468 0.034188 0.006205 33O 3s -0.031606 -0.029260 -0.061539 0.048738 -0.067145 -0.018182 33O 4s 0.079735 0.055035 -0.082158 0.037611 -0.038113 0.002118 33O 5s -0.500096 -0.275949 -0.203214 0.264172 -0.553681 0.157159 33O 1pz 0.009950 0.018289 0.000867 -0.025193 -0.017574 0.006569 33O 1px -0.025176 -0.011759 0.002854 -0.049251 0.019422 -0.041556 33O 1py 0.005451 -0.001809 -0.020013 0.014351 0.032206 -0.013289 33O 2pz 0.006219 0.026913 0.006799 -0.042013 -0.011978 0.004582 33O 2px -0.027847 -0.023652 0.004886 -0.040219 0.028064 -0.043585 33O 2py -0.006568 -0.005171 -0.014101 0.011493 0.036677 -0.015413 33O 3pz 0.128816 0.095386 -0.110936 0.030463 -0.059058 0.155497 33O 3px 0.058862 0.041934 -0.021573 -0.024617 0.038194 -0.239529 33O 3py 0.156679 0.073153 -0.082922 0.004993 -0.004404 0.025233 33O 1dz2 -0.001539 -0.001857 0.001224 -0.001087 0.000372 0.000387 33O 1dxz 0.000655 0.000821 -0.002290 0.001111 -0.000883 0.000015 33O 1dyz 0.000152 -0.000208 0.000005 0.000203 0.001149 -0.000011 33O 1dx2y2 0.000931 0.001181 0.000552 0.000224 0.000133 -0.000151 33O 1dxy 0.001145 0.000757 -0.000823 -0.000032 -0.001593 0.000992 33O 2dz2 -0.002996 -0.004863 0.002842 -0.002941 -0.004336 0.007008 33O 2dxz -0.000472 0.000099 -0.007513 0.008378 -0.004366 -0.010899 33O 2dyz -0.002041 0.000962 -0.002181 0.005548 -0.001001 0.004562 33O 2dx2y2 0.004037 0.001590 0.001926 -0.003128 -0.002458 0.010857 33O 2dxy 0.000029 0.000613 -0.003755 0.003816 -0.006410 0.004372 33O 1f0 -0.000650 -0.000476 -0.000252 0.000070 0.000005 -0.000144 33O 1f+1 0.000293 0.000513 -0.000421 0.000633 0.000104 -0.001261 33O 1f-1 0.000084 -0.000096 0.000021 0.000267 0.000010 0.000593 33O 1f+2 0.000752 0.000430 0.000535 -0.000118 -0.000289 0.001228 33O 1f-2 0.000295 0.000182 0.000073 -0.000422 -0.000272 -0.000752 33O 1f+3 0.000854 0.000541 0.000207 0.000239 -0.000243 0.000516 33O 1f-3 0.000210 -0.000010 -0.000372 0.000125 -0.000820 0.000105 34O 1s -0.002608 0.005505 0.013352 0.010705 0.010566 0.003314 34O 2s -0.007293 0.013955 0.032854 0.026345 0.026574 0.008237 34O 3s 0.028210 -0.031592 -0.058308 -0.047776 -0.057228 -0.016518 34O 4s -0.074269 0.003215 -0.083031 -0.050588 -0.007653 -0.024996 34O 5s 0.521208 -0.255582 -0.193815 -0.275064 -0.359520 0.077721 34O 1pz -0.002742 0.000098 0.000904 0.035953 -0.024223 0.013237 34O 1px -0.022890 0.003929 0.004701 -0.028277 -0.036469 0.056381 34O 1py 0.003723 -0.005381 0.017797 -0.006314 -0.022551 0.017642 34O 2pz 0.009965 0.007727 0.006676 0.038205 -0.017572 0.019319 34O 2px -0.019769 0.004044 0.005099 -0.016480 -0.026459 0.052804 34O 2py -0.002863 0.000652 0.009282 -0.017103 -0.031756 0.024689 34O 3pz -0.156330 -0.006446 -0.071308 -0.019862 -0.018515 -0.044688 34O 3px 0.001780 0.010362 -0.055986 -0.092611 0.040321 0.136028 34O 3py 0.146485 -0.051364 0.124995 0.066406 -0.033512 -0.012323 34O 1dz2 0.000027 -0.000186 -0.001098 -0.000642 0.000027 -0.000610 34O 1dxz 0.000943 -0.000645 0.000900 0.001570 -0.000733 0.000016 34O 1dyz 0.000908 0.000117 0.000344 -0.000093 0.000569 -0.000722 34O 1dx2y2 -0.000278 -0.000117 0.001889 0.000740 -0.000422 0.000512 34O 1dxy -0.001312 -0.000177 -0.001065 -0.000736 -0.000475 -0.000417 34O 2dz2 0.000997 -0.001237 -0.002161 0.001288 -0.003624 -0.006596 34O 2dxz 0.002049 -0.001575 0.004041 0.004850 -0.004086 0.000882 34O 2dyz -0.001870 0.002540 0.003181 0.003102 0.009120 -0.007947 34O 2dx2y2 -0.001123 0.000579 0.005712 0.008343 0.006442 0.004245 34O 2dxy -0.002887 0.000685 -0.002025 -0.002529 -0.002207 -0.004231 34O 1f0 -0.000349 0.000207 -0.000236 -0.000604 0.000088 0.000100 34O 1f+1 0.000458 -0.000146 -0.000409 -0.000012 0.000128 -0.001028 34O 1f-1 0.000202 0.000019 0.000019 -0.000086 0.000096 0.000415 34O 1f+2 0.000656 -0.000185 -0.000051 0.000522 -0.000215 0.000033 34O 1f-2 0.000023 0.000147 0.000242 0.000325 0.000555 -0.000589 34O 1f+3 0.000802 -0.000130 -0.000515 -0.000086 0.000060 -0.000644 34O 1f-3 0.000436 0.000153 0.000291 0.000031 0.000691 0.001035 35O 1s -0.000039 0.004773 0.003354 -0.009908 0.007994 -0.009655 35O 2s 0.000658 0.012324 0.007537 -0.024815 0.019826 -0.024693 35O 3s -0.015104 -0.032910 -0.002798 0.051032 -0.037656 0.055757 35O 4s 0.081124 0.033140 -0.079040 0.019321 -0.032518 -0.017728 35O 5s -0.362504 -0.258699 0.214521 0.353875 -0.235185 0.753738 35O 1pz 0.006068 0.015779 0.011900 -0.021579 -0.008780 0.011815 35O 1px 0.012972 0.017108 -0.022854 0.015733 -0.044549 -0.004352 35O 1py 0.012376 0.012010 0.004334 0.040195 0.021019 0.045918 35O 2pz -0.004157 0.015678 0.013577 -0.031774 0.002425 -0.003857 35O 2px 0.022951 0.030434 -0.014074 0.018390 -0.043409 0.015761 35O 2py 0.001065 0.013244 0.007095 0.034504 0.024309 0.040370 35O 3pz 0.195503 0.102520 -0.035948 0.000848 -0.053000 0.137458 35O 3px -0.033039 -0.030746 -0.041505 0.004958 -0.054678 0.173971 35O 3py 0.158072 0.045122 -0.038361 0.030547 -0.010779 0.178700 35O 1dz2 0.000433 0.000120 -0.000786 0.000060 -0.000276 0.000790 35O 1dxz -0.002069 -0.002014 0.000662 -0.000802 -0.000151 -0.000646 35O 1dyz 0.000126 -0.000459 -0.000023 0.000352 -0.000379 0.001057 35O 1dx2y2 0.000382 0.000241 -0.000100 -0.000457 -0.001114 -0.000976 35O 1dxy -0.000658 -0.000097 0.001277 0.000698 0.000862 0.000027 35O 2dz2 -0.001693 0.000467 -0.005601 0.001816 -0.005213 -0.005457 35O 2dxz -0.002749 -0.003787 0.001626 -0.004264 -0.000599 -0.001551 35O 2dyz -0.003513 -0.000457 -0.004051 0.006724 -0.004946 0.004530 35O 2dx2y2 0.003242 -0.002823 0.000003 -0.002983 -0.004325 0.009740 35O 2dxy 0.001016 -0.001440 0.003158 0.002124 0.001417 0.010105 35O 1f0 0.000590 0.000593 0.000385 0.000341 0.000113 0.000099 35O 1f+1 -0.000639 -0.000321 -0.000436 0.000026 0.000052 -0.000439 35O 1f-1 0.000069 -0.000118 0.000152 -0.000088 -0.000154 -0.000069 35O 1f+2 -0.000631 -0.000419 -0.000171 -0.000570 0.000267 -0.000541 35O 1f-2 -0.000521 -0.000579 -0.000550 -0.000080 -0.000300 0.000237 35O 1f+3 -0.000739 -0.000287 -0.000197 0.000239 0.000833 -0.000562 35O 1f-3 -0.000596 -0.000269 -0.000119 -0.000447 0.000065 -0.000955 132 133 134 135 136 137 0.17458 0.18588 0.19039 0.20587 0.20952 0.21424 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.017324 -0.000696 -0.000717 -0.006009 -0.000002 -0.000243 0Cu 2s -0.053247 0.002115 0.002155 0.018443 0.000102 0.001324 0Cu 3s 0.137794 -0.005580 -0.005796 -0.047889 0.000145 -0.000942 0Cu 4s 0.160524 -0.006259 -0.006212 -0.056755 -0.001141 -0.009366 0Cu 5s -1.268658 -0.071990 -0.031283 -0.403211 0.017468 -0.144203 0Cu 6s 1.762589 0.219107 0.148948 1.611282 -0.088151 -0.227136 0Cu 1pz 0.008808 -0.005328 0.016146 -0.008162 -0.006350 0.003340 0Cu 1px -0.018574 -0.001858 0.007209 0.016167 -0.001593 -0.000193 0Cu 1py -0.001756 0.000750 -0.003351 -0.008637 -0.001109 -0.009854 0Cu 2pz -0.025107 0.015601 -0.047766 0.023391 0.017716 -0.008926 0Cu 2px 0.053113 0.005683 -0.021145 -0.045747 0.004579 0.000479 0Cu 2py 0.005270 -0.002060 0.009912 0.025961 0.002851 0.027721 0Cu 3pz -0.002870 -0.001443 0.009150 0.002648 0.007934 -0.006217 0Cu 3px 0.003866 -0.003076 0.002359 -0.009913 0.000878 0.001280 0Cu 3py -0.002209 -0.001126 -0.001618 -0.008400 0.002813 0.009907 0Cu 1dz2 -0.003126 0.010929 0.026934 -0.005851 0.001385 -0.005491 0Cu 1dxz -0.008977 0.017741 -0.027612 0.004800 0.007540 0.001398 0Cu 1dyz -0.002441 0.002511 -0.014292 -0.004556 0.009727 0.000077 0Cu 1dx2y2 0.008572 0.012440 -0.010189 -0.003818 0.005052 0.003952 0Cu 1dxy 0.004498 0.002845 0.004176 0.020263 0.002374 0.007638 0Cu 2dz2 -0.001771 0.000840 0.007724 -0.003595 -0.001941 -0.001605 0Cu 2dxz -0.002586 0.004765 -0.010059 -0.000213 -0.000089 -0.000128 0Cu 2dyz -0.001143 0.004363 -0.003326 -0.002106 0.004092 0.001761 0Cu 2dx2y2 0.003504 0.001656 -0.004129 0.002457 -0.001461 0.005113 0Cu 2dxy 0.002381 0.001235 0.001846 0.007017 -0.000128 -0.001019 0Cu 3dz2 -0.001253 0.026216 0.034598 0.015478 0.009748 -0.008550 0Cu 3dxz -0.015845 0.027099 -0.020453 0.030022 0.026012 0.009543 0Cu 3dyz -0.000103 -0.022197 -0.023561 0.003002 -0.007289 -0.010759 0Cu 3dx2y2 0.010670 0.023103 -0.008642 -0.046692 0.024180 -0.019716 0Cu 3dxy 0.001385 -0.001706 0.000210 0.011324 0.000679 0.030742 0Cu 4pz 0.086536 -0.005395 -0.056879 -0.117202 -0.243507 0.000463 0Cu 4px -0.169213 0.044550 0.014400 0.311467 -0.056931 0.047620 0Cu 4py 0.022362 0.020459 0.000196 0.111240 -0.003708 -0.305404 0Cu 4dz2 0.145324 -0.585959 -0.349449 -0.090764 -0.706522 0.297547 0Cu 4dxz 0.262307 -0.380155 0.481861 -0.348842 -0.193039 0.173910 0Cu 4dyz 0.129552 -0.689920 0.852277 0.028049 -1.516535 0.123125 0Cu 4dx2y2 -0.249428 -0.348181 0.275999 0.501420 -0.494099 -0.250652 0Cu 4dxy -0.112760 -0.334641 0.154998 -0.430851 -0.624848 -0.479937 0Cu 1f0 0.000261 -0.000024 -0.000024 0.000019 0.000422 0.000264 0Cu 1f+1 -0.000326 0.000098 -0.000264 0.000187 0.000233 -0.000062 0Cu 1f-1 -0.000259 0.000104 -0.000543 0.000403 0.000279 0.000057 0Cu 1f+2 -0.000178 -0.000185 0.000617 0.000317 -0.000365 0.000201 0Cu 1f-2 -0.000188 -0.000012 0.000440 0.000318 -0.000051 0.000423 0Cu 1f+3 -0.000483 0.000141 -0.000352 0.000215 0.000285 -0.000703 0Cu 1f-3 -0.000368 0.000011 -0.000095 0.000387 0.000224 0.000507 1Cu 1s -0.016564 -0.000497 -0.000538 -0.005975 0.000024 0.000737 1Cu 2s 0.051474 0.001526 0.001620 0.018501 -0.000161 -0.002877 1Cu 3s -0.130690 -0.003961 -0.004342 -0.047310 0.000034 0.004821 1Cu 4s -0.156568 -0.004588 -0.004620 -0.056993 0.001278 0.014208 1Cu 5s 1.330573 -0.085425 -0.043402 -0.391544 -0.016387 0.145402 1Cu 6s -1.979445 0.242785 0.155261 1.625239 0.084998 0.167953 1Cu 1pz 0.009460 0.005402 -0.015617 0.008215 -0.006962 0.002832 1Cu 1px -0.019558 0.002126 -0.006874 -0.016505 -0.001642 0.001189 1Cu 1py 0.001095 -0.000749 0.003299 0.007758 -0.001081 -0.010296 1Cu 2pz -0.027072 -0.015738 0.046070 -0.023455 0.019419 -0.007432 1Cu 2px 0.056203 -0.006428 0.020118 0.046628 0.004713 -0.003426 1Cu 2py -0.003251 0.002046 -0.009718 -0.023359 0.002741 0.028899 1Cu 3pz -0.001738 0.000982 -0.008519 -0.003146 0.008249 -0.006275 1Cu 3px 0.000818 0.002935 -0.002184 0.010575 0.000881 0.000531 1Cu 3py 0.000414 0.001185 0.001390 0.008518 0.002997 0.010379 1Cu 1dz2 0.002279 0.011717 0.027446 -0.005408 -0.001277 0.005636 1Cu 1dxz 0.009656 0.017891 -0.027979 0.004849 -0.008741 -0.001457 1Cu 1dyz 0.000603 0.004665 -0.014460 -0.004193 -0.012878 0.000007 1Cu 1dx2y2 -0.008316 0.012923 -0.010266 -0.004182 -0.005873 -0.003497 1Cu 1dxy 0.003168 0.003644 0.004080 0.020200 -0.003660 -0.009580 1Cu 2dz2 0.000921 0.001148 0.007971 -0.003665 0.001686 0.001800 1Cu 2dxz 0.002228 0.004748 -0.010687 -0.000329 -0.000419 0.000120 1Cu 2dyz 0.000828 0.005875 -0.003534 -0.002134 -0.005931 -0.001848 1Cu 2dx2y2 -0.002455 0.001780 -0.004426 0.002466 0.000995 -0.005272 1Cu 2dxy -0.000027 0.001739 0.001825 0.007602 -0.000606 0.000178 1Cu 3dz2 -0.002087 0.027837 0.035867 0.015527 -0.009431 0.007638 1Cu 3dxz 0.012422 0.028487 -0.020081 0.029237 -0.026860 -0.010111 1Cu 3dyz -0.004712 -0.021474 -0.024601 0.003334 0.003861 0.011057 1Cu 3dx2y2 -0.004106 0.024820 -0.007844 -0.045462 -0.024756 0.022298 1Cu 3dxy 0.012786 -0.000941 0.000074 0.010077 -0.001946 -0.032121 1Cu 4pz 0.066280 0.006327 0.070183 0.110917 -0.244110 -0.007334 1Cu 4px -0.110083 -0.042267 -0.008065 -0.310702 -0.055446 0.067322 1Cu 4py 0.001780 -0.019540 -0.001047 -0.133193 -0.004498 -0.301849 1Cu 4dz2 -0.119652 -0.601034 -0.374646 -0.133953 0.683859 -0.278953 1Cu 4dxz -0.223605 -0.394944 0.471154 -0.370738 0.217693 -0.167590 1Cu 4dyz -0.105128 -0.687526 0.809557 -0.018193 1.506710 -0.100881 1Cu 4dx2y2 0.173976 -0.358925 0.254827 0.537199 0.497142 0.223195 1Cu 4dxy -0.103288 -0.336966 0.138097 -0.404496 0.621038 0.522994 1Cu 1f0 0.000226 0.000007 0.000045 0.000032 0.000431 0.000237 1Cu 1f+1 -0.000360 -0.000101 0.000265 -0.000181 0.000248 -0.000054 1Cu 1f-1 -0.000324 -0.000093 0.000503 -0.000354 0.000277 0.000049 1Cu 1f+2 -0.000225 0.000193 -0.000538 -0.000324 -0.000357 0.000214 1Cu 1f-2 -0.000262 0.000009 -0.000415 -0.000270 -0.000058 0.000424 1Cu 1f+3 -0.000448 -0.000146 0.000303 -0.000269 0.000282 -0.000676 1Cu 1f-3 -0.000454 -0.000013 0.000095 -0.000367 0.000233 0.000532 2C 1s 0.000258 0.002499 -0.000624 -0.001878 0.001570 -0.003881 2C 2s 0.000450 0.005252 -0.001350 -0.003564 0.003465 -0.007325 2C 3s -0.001193 0.000323 -0.001950 -0.018870 -0.004292 -0.023270 2C 4s -0.006398 -0.107045 0.030779 0.157771 -0.051748 0.262070 2C 5s -0.037773 1.303669 -0.278214 0.890135 1.280155 0.361673 2C 1pz 0.005119 0.017186 -0.016244 0.026490 0.011400 0.038845 2C 1px 0.056978 0.002723 0.034798 0.018207 0.048149 0.003541 2C 1py 0.019773 -0.023517 -0.016666 -0.037588 -0.029621 -0.027874 2C 2pz 0.023700 0.025610 -0.013094 0.089162 0.021222 0.049761 2C 2px 0.011240 0.002058 0.033144 0.044543 0.049984 -0.002759 2C 2py 0.015820 0.013967 0.005323 0.029569 -0.001164 -0.003114 2C 3pz -0.099725 0.919810 0.045571 -0.011598 0.473258 -0.487657 2C 3px 0.969875 0.419223 -0.002592 -0.310818 -0.980498 -0.113236 2C 3py 0.275624 -0.540566 -0.426837 0.715214 0.265615 1.223918 2C 1dz2 0.000513 0.000038 0.003365 -0.001130 -0.001733 -0.000275 2C 1dxz -0.002960 0.007310 0.000346 0.000127 0.000042 -0.007340 2C 1dyz -0.005881 -0.009177 0.000566 0.003075 0.004934 0.005827 2C 1dx2y2 -0.003806 -0.006000 -0.000744 0.004690 0.007568 0.007234 2C 1dxy 0.004252 -0.005606 -0.006813 0.008618 -0.003524 0.010579 2C 2dz2 0.002195 -0.023170 -0.002950 0.038768 0.015012 0.036726 2C 2dxz -0.004518 -0.028481 0.002856 0.043272 0.027846 0.055868 2C 2dyz -0.003809 0.039213 0.006887 -0.019634 -0.038652 -0.061956 2C 2dx2y2 -0.006476 0.000221 -0.018406 -0.020555 -0.035212 -0.008795 2C 2dxy 0.007928 0.009838 0.030092 -0.028722 0.009360 -0.052271 2C 1f0 -0.000197 -0.001668 -0.002934 0.002472 -0.002713 0.003538 2C 1f+1 0.000026 0.002105 0.001875 -0.004300 -0.001317 -0.007154 2C 1f-1 0.001093 -0.002471 0.002148 0.003787 0.003129 0.003668 2C 1f+2 0.000384 -0.004670 -0.000203 0.003814 0.005233 0.006403 2C 1f-2 -0.000439 -0.002354 -0.001076 0.004558 0.000543 0.006078 2C 1f+3 -0.000521 0.000639 -0.001310 0.001639 -0.002120 0.000431 2C 1f-3 0.000234 0.003536 -0.000055 -0.004514 -0.004674 -0.005345 3C 1s 0.000015 -0.003288 0.000299 -0.000991 -0.002534 -0.004006 3C 2s -0.000089 -0.006909 0.000783 -0.001880 -0.004903 -0.008494 3C 3s 0.008316 -0.006870 -0.004436 -0.014366 -0.012474 0.000174 3C 4s -0.032565 0.164390 0.008599 0.102102 0.155783 0.172528 3C 5s -0.156453 -1.133213 0.402492 0.875677 0.420521 -2.087985 3C 1pz -0.017104 0.006007 0.022170 -0.057264 0.002039 0.056162 3C 1px 0.051384 0.003479 0.009458 0.005671 -0.032536 0.016392 3C 1py 0.028457 -0.005450 -0.009626 -0.017595 -0.024424 0.020435 3C 2pz -0.015940 -0.015066 0.023966 -0.005524 0.018878 0.023871 3C 2px -0.005321 0.016834 -0.016285 0.042010 -0.023100 0.011703 3C 2py 0.027453 -0.011929 -0.018850 -0.082793 -0.029179 0.043917 3C 3pz -0.313789 0.601082 0.426367 0.447218 0.368379 -0.733301 3C 3px 0.817063 0.037484 0.207972 0.059714 1.171623 -0.213939 3C 3py 0.444286 0.920047 -0.001551 0.029649 0.450021 0.122061 3C 1dz2 -0.003891 -0.005627 0.002878 -0.000834 -0.008585 0.001898 3C 1dxz 0.003662 -0.003697 -0.007208 -0.005422 0.000656 0.005590 3C 1dyz -0.004558 -0.010554 -0.003904 -0.004191 -0.007526 0.004848 3C 1dx2y2 0.000163 0.006558 0.000009 -0.002033 0.005751 -0.002124 3C 1dxy 0.003484 -0.003592 0.003872 0.000284 0.003324 -0.000045 3C 2dz2 -0.007958 -0.007871 -0.013028 -0.010982 0.023528 -0.005682 3C 2dxz 0.010844 0.001672 0.005707 0.038837 -0.020318 -0.025973 3C 2dyz 0.000225 0.050807 0.021149 0.017778 0.048447 -0.038484 3C 2dx2y2 0.008021 -0.045842 0.000426 -0.042908 -0.052627 0.049327 3C 2dxy 0.008087 0.005549 0.003268 -0.009919 -0.000368 -0.002814 3C 1f0 0.001636 -0.004740 0.001214 -0.002699 -0.006085 0.002676 3C 1f+1 -0.000332 -0.003463 -0.001537 -0.004578 -0.000994 0.005966 3C 1f-1 -0.001416 0.005082 0.000881 0.001187 0.004765 -0.001110 3C 1f+2 0.000781 -0.004329 -0.001290 -0.003434 -0.003225 0.001682 3C 1f-2 0.001103 0.003850 0.002813 0.002544 0.002556 -0.004380 3C 1f+3 0.000552 -0.000562 0.001902 0.002154 -0.004240 0.001381 3C 1f-3 -0.000357 0.003071 0.000748 0.002232 0.002807 -0.003559 4C 1s 0.005953 0.003821 -0.005101 -0.004500 -0.004019 -0.001265 4C 2s 0.013517 0.008381 -0.011672 -0.009418 -0.008149 -0.002804 4C 3s -0.033600 -0.023312 0.050900 0.014460 0.011401 0.001392 4C 4s 0.016981 0.075005 -0.115471 0.154400 0.033291 -0.005169 4C 5s -0.356913 0.097794 -0.301820 -1.954928 -1.188878 -0.569928 4C 1pz 0.018970 -0.024536 0.005191 0.002872 0.002795 0.023311 4C 1px -0.047879 -0.008304 -0.041306 0.034975 -0.015109 0.009068 4C 1py -0.003238 0.075879 0.022073 -0.002545 0.013320 -0.050207 4C 2pz 0.081131 -0.023663 -0.009059 0.017462 -0.061061 0.002503 4C 2px -0.172867 -0.011935 -0.065464 0.055571 0.076529 0.116417 4C 2py -0.012582 0.139316 0.023203 0.014076 0.021177 -0.088672 4C 3pz 0.229000 0.892227 -0.259941 0.212952 0.474130 0.877836 4C 3px -0.710447 0.395794 -0.655464 0.734414 0.928334 0.222696 4C 3py -0.155967 0.752423 -0.387837 0.024747 0.439427 0.153760 4C 1dz2 0.000169 -0.002090 -0.000774 0.005780 0.000586 0.004477 4C 1dxz -0.000923 -0.001880 0.002918 -0.005723 0.002904 0.001218 4C 1dyz 0.001740 -0.000113 -0.001321 0.003982 -0.001570 0.000286 4C 1dx2y2 0.001410 -0.001353 -0.003824 0.004734 0.000375 0.004972 4C 1dxy 0.002580 -0.002671 0.003948 0.002200 0.005096 0.000982 4C 2dz2 0.000584 -0.031893 0.005643 -0.035578 0.006594 -0.019886 4C 2dxz -0.020263 -0.014087 -0.003014 -0.019728 0.004798 0.008747 4C 2dyz -0.005147 -0.005683 -0.014431 -0.020174 0.023655 0.043400 4C 2dx2y2 0.007338 0.016827 -0.034505 0.007086 -0.016957 0.010767 4C 2dxy -0.000827 0.010645 -0.034587 0.014501 -0.040076 0.055430 4C 1f0 -0.003522 -0.000190 0.004936 -0.000511 0.003936 -0.000753 4C 1f+1 0.001076 0.000092 0.001996 0.001033 0.000210 0.000011 4C 1f-1 0.000945 0.001955 0.001499 0.002094 0.000108 -0.001226 4C 1f+2 0.004580 0.001791 -0.004740 0.000973 -0.003606 0.000390 4C 1f-2 0.000878 -0.000108 -0.002362 0.002665 -0.001011 0.000861 4C 1f+3 0.002745 0.003985 -0.000275 0.001130 -0.002624 -0.001594 4C 1f-3 0.000689 -0.005544 0.001378 0.000355 0.000899 -0.002454 5C 1s -0.003875 -0.003196 0.004824 -0.007693 -0.001681 0.007615 5C 2s -0.008658 -0.007039 0.011165 -0.016887 -0.003741 0.015818 5C 3s 0.004967 0.035881 -0.045951 0.038808 0.000698 -0.023114 5C 4s 0.088550 -0.139967 0.121835 0.134599 0.033425 -0.056074 5C 5s 0.519243 -0.764283 -0.132445 -1.739976 -0.481174 1.583683 5C 1pz 0.004515 -0.070776 -0.012930 0.022656 -0.039976 -0.015004 5C 1px -0.063823 -0.003526 -0.050885 -0.016425 0.001654 -0.005047 5C 1py -0.008820 -0.017356 -0.018639 -0.007551 -0.015651 0.001081 5C 2pz 0.033535 -0.140539 -0.012714 0.060755 -0.038832 -0.033116 5C 2px -0.179205 -0.016517 -0.066830 -0.019806 -0.115295 0.104908 5C 2py -0.037804 0.004937 -0.037492 -0.020056 -0.046526 -0.011761 5C 3pz 0.223295 -0.722425 0.472931 -0.038399 0.420985 -0.378022 5C 3px -0.830218 -0.214396 -0.561289 -0.489028 -0.707830 -0.117964 5C 3py -0.020845 0.957846 -0.622700 -0.363160 -0.795565 1.051028 5C 1dz2 -0.001253 -0.004377 -0.003827 -0.005635 -0.001268 0.002181 5C 1dxz 0.001789 -0.001664 -0.000970 0.002395 -0.005613 0.000365 5C 1dyz 0.002979 -0.004280 0.000151 -0.002765 -0.002147 -0.003657 5C 1dx2y2 -0.000193 -0.001748 0.004985 0.001847 -0.003009 0.002156 5C 1dxy -0.000689 0.000826 -0.005926 -0.002085 0.000980 0.001218 5C 2dz2 0.003626 0.002225 -0.014412 0.024270 -0.027761 -0.047058 5C 2dxz -0.004707 0.017709 -0.039263 -0.015839 0.022347 -0.013168 5C 2dyz -0.016643 0.008520 -0.023011 0.018938 -0.031441 0.011924 5C 2dx2y2 -0.008624 -0.027606 0.010321 0.023473 0.025264 0.042854 5C 2dxy 0.008563 -0.017904 0.004765 0.027986 -0.006207 -0.013237 5C 1f0 -0.000214 0.003734 0.000488 -0.001390 -0.001068 -0.000208 5C 1f+1 0.001411 0.006097 -0.001274 -0.000056 0.000367 -0.004232 5C 1f-1 -0.000038 0.001058 -0.000738 0.000299 0.000646 -0.000374 5C 1f+2 0.002174 -0.000776 -0.003092 -0.003502 0.002620 0.000301 5C 1f-2 0.002472 -0.002536 0.002949 -0.001201 0.001446 0.001054 5C 1f+3 0.002488 0.002240 -0.005383 -0.000314 0.002012 -0.003653 5C 1f-3 0.002696 -0.000081 0.001759 -0.003287 0.002969 0.004301 6C 1s 0.001073 -0.003360 0.004565 -0.008182 0.001915 -0.007244 6C 2s 0.002366 -0.007417 0.010608 -0.017899 0.004277 -0.015013 6C 3s -0.004109 0.036690 -0.044944 0.040407 -0.002303 0.021381 6C 4s -0.027121 -0.140330 0.122715 0.137096 -0.035016 0.047378 6C 5s 0.114174 -0.737564 -0.177213 -1.831464 0.443068 -1.460343 6C 1pz 0.012679 0.070104 0.014097 -0.023907 -0.039051 -0.012996 6C 1px -0.053022 0.004223 0.050967 0.014237 0.003591 -0.006985 6C 1py -0.006075 0.017138 0.019895 0.006883 -0.015834 -0.000371 6C 2pz 0.038905 0.138895 0.014075 -0.064588 -0.039028 -0.027823 6C 2px -0.168652 0.020243 0.070809 0.027006 -0.113034 0.103032 6C 2py -0.023823 -0.005421 0.040294 0.018729 -0.046827 -0.014202 6C 3pz 0.250865 0.714720 -0.495984 0.019835 0.430082 -0.389277 6C 3px -0.644783 0.231991 0.580474 0.464540 -0.675848 -0.164609 6C 3py -0.145428 -0.952534 0.659485 0.410093 -0.793230 1.033446 6C 1dz2 0.002499 -0.004150 -0.003849 -0.005582 0.001037 -0.001634 6C 1dxz -0.000262 -0.001653 -0.001157 0.002354 0.005426 -0.000540 6C 1dyz 0.000390 -0.004091 0.000169 -0.002625 0.002121 0.003766 6C 1dx2y2 -0.000253 -0.001735 0.004962 0.001697 0.003224 -0.002434 6C 1dxy 0.000989 0.000665 -0.005980 -0.001956 -0.001150 -0.000924 6C 2dz2 -0.005207 0.001404 -0.014965 0.027517 0.027448 0.045316 6C 2dxz 0.001973 0.018882 -0.037679 -0.015094 -0.023838 0.014301 6C 2dyz 0.012541 0.008839 -0.023116 0.018589 0.030155 -0.012422 6C 2dx2y2 0.000434 -0.028363 0.011024 0.019677 -0.024361 -0.044192 6C 2dxy -0.006282 -0.017221 0.004884 0.029779 0.005732 0.011732 6C 1f0 -0.001030 -0.003739 -0.000453 0.001433 -0.001121 -0.000316 6C 1f+1 0.001298 -0.006111 0.001209 -0.000253 0.000370 -0.004238 6C 1f-1 0.000418 -0.001018 0.000695 -0.000293 0.000618 -0.000343 6C 1f+2 0.001938 0.000680 0.003041 0.003452 0.002610 0.000140 6C 1f-2 0.001716 0.002557 -0.002907 0.001201 0.001382 0.000976 6C 1f+3 0.004266 -0.002354 0.005256 -0.000058 0.002166 -0.003739 6C 1f-3 0.002844 0.000101 -0.001769 0.003513 0.002974 0.004101 7C 1s -0.008331 0.003747 -0.005227 -0.004242 0.003901 0.001523 7C 2s -0.018885 0.008201 -0.011925 -0.008867 0.007888 0.003335 7C 3s 0.030794 -0.023135 0.051496 0.013422 -0.011349 -0.000410 7C 4s 0.055132 0.074763 -0.116927 0.155366 -0.024962 -0.017929 7C 5s 1.056438 0.126192 -0.354064 -1.872834 1.205083 0.662318 7C 1pz 0.023731 0.024093 -0.005247 -0.001012 0.001626 0.024081 7C 1px -0.056630 0.008074 0.042131 -0.035444 -0.012836 0.011667 7C 1py 0.000589 -0.075313 -0.022384 -0.000256 0.012897 -0.050286 7C 2pz 0.074199 0.022542 0.010683 -0.015616 -0.062736 0.006192 7C 2px -0.186796 0.013857 0.063101 -0.051359 0.080203 0.119746 7C 2py -0.017212 -0.137795 -0.024740 -0.019056 0.020856 -0.086331 7C 3pz 0.340815 -0.896903 0.247544 -0.127320 0.436869 0.921176 7C 3px -0.839847 -0.406425 0.625800 -0.762379 0.953202 0.274619 7C 3py -0.168729 -0.761952 0.367964 -0.016858 0.442647 0.171173 7C 1dz2 -0.000127 -0.001933 -0.000749 0.005477 -0.000603 -0.004712 7C 1dxz 0.000621 -0.001990 0.002894 -0.005765 -0.002568 -0.000890 7C 1dyz -0.004815 -0.000325 -0.001315 0.003958 0.001440 -0.000339 7C 1dx2y2 -0.003383 -0.001511 -0.003832 0.004416 -0.000598 -0.005340 7C 1dxy -0.004630 -0.002722 0.004176 0.002120 -0.004872 -0.001142 7C 2dz2 0.003057 -0.031605 0.005964 -0.032359 -0.007427 0.021261 7C 2dxz 0.021833 -0.014373 -0.002921 -0.021752 -0.004755 -0.005081 7C 2dyz 0.008009 -0.004214 -0.013910 -0.022578 -0.023468 -0.041988 7C 2dx2y2 -0.005429 0.017852 -0.033827 0.006560 0.016326 -0.011036 7C 2dxy 0.007689 0.008625 -0.036553 0.011080 0.038597 -0.057914 7C 1f0 -0.002308 0.000140 -0.005006 0.000517 0.003777 -0.000924 7C 1f+1 0.001358 -0.000005 -0.002019 -0.000924 0.000335 -0.000104 7C 1f-1 0.002333 -0.001862 -0.001515 -0.002156 0.000086 -0.000987 7C 1f+2 0.003509 -0.001789 0.004874 -0.001033 -0.003552 0.000713 7C 1f-2 0.000981 0.000063 0.002367 -0.002483 -0.001039 0.000847 7C 1f+3 0.001959 -0.004147 0.000269 -0.001178 -0.002656 -0.001694 7C 1f-3 0.001203 0.005371 -0.001407 -0.000436 0.000905 -0.002646 8C 1s 0.000531 -0.003265 0.000347 -0.000689 0.002532 0.004056 8C 2s 0.001116 -0.006877 0.000902 -0.001247 0.004910 0.008580 8C 3s 0.001085 -0.006223 -0.004969 -0.014157 0.012358 0.000927 8C 4s -0.029457 0.160254 0.009425 0.088636 -0.154740 -0.179234 8C 5s -0.019679 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-0.000292 -0.000040 -0.000340 0.000085 34O 1f+2 -0.000170 0.000055 -0.000150 -0.000848 -0.000578 -0.000015 34O 1f-2 0.000051 -0.000383 -0.000217 -0.000254 0.000459 -0.000109 34O 1f+3 0.000391 -0.000372 0.000185 -0.000616 0.000584 -0.000389 34O 1f-3 -0.000275 0.000482 -0.000916 -0.000209 -0.000712 0.000547 35O 1s 0.016177 0.002162 -0.007176 0.009098 -0.000366 -0.003341 35O 2s 0.039606 0.005571 -0.017829 0.022428 0.000198 -0.008374 35O 3s -0.066933 -0.012726 0.032017 -0.039967 -0.015634 0.015103 35O 4s -0.091573 0.008105 0.040178 -0.058386 0.073415 0.016744 35O 5s -0.622157 -0.277832 0.400674 -0.157942 -0.360997 0.368354 35O 1pz 0.054884 0.012981 0.042586 -0.008757 -0.032703 0.004992 35O 1px -0.003646 0.009482 -0.014978 0.044490 0.013637 -0.033836 35O 1py 0.005819 -0.010707 -0.038272 0.000204 -0.006197 0.004964 35O 2pz 0.059453 0.003655 0.027249 -0.024753 -0.011185 0.039028 35O 2px -0.012144 -0.001473 0.006685 0.023588 -0.003976 0.011371 35O 2py 0.002114 0.010134 -0.029235 -0.005298 -0.005433 0.024767 35O 3pz -0.044512 0.024222 0.177024 0.040318 -0.101876 -0.240332 35O 3px -0.249017 -0.180955 0.132930 0.110390 0.142257 -0.064634 35O 3py -0.130718 -0.233714 0.061174 0.007718 0.108255 -0.067538 35O 1dz2 -0.000949 -0.000009 0.001018 -0.000373 -0.000008 -0.000576 35O 1dxz 0.002204 0.001175 0.000258 0.001086 0.000072 0.000865 35O 1dyz 0.001705 -0.000185 -0.000181 0.001040 -0.000242 0.000281 35O 1dx2y2 0.000759 0.001666 0.001058 0.000975 0.000134 -0.000116 35O 1dxy 0.002555 -0.000202 -0.001614 0.001303 -0.000508 -0.000329 35O 2dz2 0.002044 0.000031 -0.008590 0.001966 0.001335 -0.009698 35O 2dxz 0.005555 0.000527 0.002700 0.003102 -0.003414 -0.000470 35O 2dyz 0.002277 0.003119 -0.000325 0.002615 -0.000748 0.000808 35O 2dx2y2 -0.009152 -0.006327 0.013082 0.004373 -0.004924 0.003503 35O 2dxy -0.003138 -0.008167 0.002992 0.004823 0.001878 -0.002414 35O 1f0 -0.000032 -0.000119 0.000203 0.000008 -0.000152 -0.000188 35O 1f+1 0.000328 0.000086 -0.000333 -0.000250 -0.000373 -0.000526 35O 1f-1 0.000237 -0.000194 0.000187 0.000024 -0.000522 -0.000178 35O 1f+2 0.000112 0.000161 -0.000071 -0.000376 0.000212 0.000206 35O 1f-2 -0.000183 0.000088 -0.000278 0.000445 0.000263 0.000016 35O 1f+3 0.000347 -0.000185 -0.000770 -0.000185 0.000533 -0.000381 35O 1f-3 0.000612 0.000427 -0.000008 -0.001054 -0.000433 0.000428 138 139 140 141 142 143 0.21926 0.21936 0.23570 0.23880 0.24063 0.24282 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.005627 -0.011482 -0.000399 0.003612 0.000710 0.000304 0Cu 2s -0.017597 0.035886 -0.001858 -0.012357 -0.003265 -0.000013 0Cu 3s 0.044297 -0.090423 -0.008506 0.026639 0.003797 0.004013 0Cu 4s 0.057388 -0.116510 0.031785 0.050754 0.019687 -0.007706 0Cu 5s -0.549695 1.232713 -1.310796 0.068472 -0.258478 0.551189 0Cu 6s 0.737738 -1.516915 1.982712 1.540723 0.668298 -1.019436 0Cu 1pz 0.013242 -0.005339 0.000218 -0.001665 0.006007 -0.000922 0Cu 1px -0.010572 0.030822 -0.011211 0.004268 -0.000034 0.000642 0Cu 1py -0.000472 0.008579 -0.004245 -0.009990 -0.001884 0.012677 0Cu 2pz -0.037510 0.015646 -0.001211 0.004317 -0.016374 0.002807 0Cu 2px 0.030591 -0.088592 0.033034 -0.011581 0.000761 -0.002217 0Cu 2py 0.001909 -0.024541 0.012949 0.027788 0.005445 -0.035664 0Cu 3pz -0.008692 -0.002868 0.006853 0.005706 -0.010638 -0.000627 0Cu 3px -0.001251 -0.004768 -0.006858 -0.008757 -0.007184 0.004452 0Cu 3py -0.004470 -0.002326 -0.006600 0.010880 -0.001019 -0.012082 0Cu 1dz2 0.003260 0.005282 0.003002 0.009266 0.011701 -0.002878 0Cu 1dxz 0.004411 0.005352 0.017350 -0.001419 -0.013104 0.005570 0Cu 1dyz -0.001849 0.001388 0.004092 0.008160 -0.002007 0.008667 0Cu 1dx2y2 0.004253 -0.004765 -0.008832 0.012336 -0.002623 0.016602 0Cu 1dxy 0.008981 -0.002335 -0.004411 -0.041796 -0.024308 -0.022396 0Cu 2dz2 -0.005307 -0.000210 0.001198 0.002070 0.006146 -0.002262 0Cu 2dxz 0.002576 0.003029 0.008650 -0.000155 -0.006297 0.004121 0Cu 2dyz 0.000148 0.000995 0.001521 0.002535 0.000924 0.003287 0Cu 2dx2y2 -0.000346 -0.004217 -0.004553 0.002745 -0.001516 0.006765 0Cu 2dxy 0.002977 -0.001656 -0.002636 -0.016104 -0.010810 -0.010028 0Cu 3dz2 0.040294 0.017250 0.007199 0.013961 -0.004941 0.002628 0Cu 3dxz -0.001999 -0.001512 0.005787 -0.002660 0.002695 -0.012474 0Cu 3dyz -0.012863 -0.004585 0.004770 0.011584 -0.012426 0.008217 0Cu 3dx2y2 0.014076 0.009551 -0.009441 0.024450 0.001551 0.014819 0Cu 3dxy 0.010759 0.002911 0.001320 -0.025074 -0.007540 -0.001117 0Cu 4pz 0.245756 0.018367 -0.128215 -0.027267 0.203645 -0.023191 0Cu 4px -0.046179 0.290328 0.112035 -0.090248 0.064305 -0.110028 0Cu 4py -0.015116 0.052456 0.115931 -0.162860 0.054274 0.220047 0Cu 4dz2 -0.757248 -0.258860 -0.357822 -0.699400 0.095905 0.146950 0Cu 4dxz -0.109193 0.145791 -0.600882 -0.883185 -0.280249 0.029403 0Cu 4dyz -0.445655 -0.272344 -0.219071 -0.029773 0.856299 -0.073593 0Cu 4dx2y2 -0.074178 -0.320244 0.696619 0.947689 0.495722 -0.418810 0Cu 4dxy -0.357134 -0.130800 0.098752 0.826016 0.756302 0.276264 0Cu 1f0 0.000123 -0.000363 -0.000111 0.000312 -0.000079 -0.000233 0Cu 1f+1 -0.000760 -0.000060 0.000084 -0.000020 -0.000014 -0.000004 0Cu 1f-1 -0.000708 -0.000333 0.000172 0.000549 -0.000464 -0.000267 0Cu 1f+2 0.000274 0.000592 0.000017 0.000271 0.000393 -0.000360 0Cu 1f-2 0.000015 0.000119 -0.000142 0.000792 0.000410 -0.000632 0Cu 1f+3 -0.000144 0.000508 0.000329 0.000020 -0.000105 0.000182 0Cu 1f-3 -0.000164 0.000237 0.000097 0.000473 -0.000174 -0.000106 1Cu 1s 0.004700 -0.012349 0.000110 -0.003955 -0.000968 -0.000156 1Cu 2s -0.014790 0.038961 -0.003473 0.013681 0.002496 0.001466 1Cu 3s 0.036820 -0.096570 -0.004557 -0.028894 -0.008548 0.000466 1Cu 4s 0.047809 -0.127171 0.037040 -0.056231 -0.004003 -0.012924 1Cu 5s -0.544882 1.288133 -1.337740 -0.023147 -0.275591 0.568904 1Cu 6s 0.634762 -1.617104 2.048130 -1.557240 -0.044005 -1.106883 1Cu 1pz 0.004582 0.013712 -0.000204 0.001447 -0.006393 0.000810 1Cu 1px 0.015705 -0.030237 0.011774 0.003574 0.001697 -0.000882 1Cu 1py 0.005884 -0.006236 0.004912 -0.008735 -0.002291 -0.013226 1Cu 2pz -0.012473 -0.039106 0.001211 -0.004119 0.017279 -0.002512 1Cu 2px -0.044914 0.086925 -0.034573 -0.009395 -0.005223 0.002924 1Cu 2py -0.016405 0.018240 -0.014786 0.024174 0.006142 0.037007 1Cu 3pz -0.008446 -0.005102 -0.007194 -0.000191 0.012779 0.000897 1Cu 3px -0.004894 0.003455 0.006214 -0.010442 0.003177 -0.004546 1Cu 3py -0.004922 -0.001702 0.005793 0.009531 0.005638 0.013730 1Cu 1dz2 -0.006595 0.002323 0.002750 -0.012902 0.008603 -0.004503 1Cu 1dxz -0.007325 0.000669 0.017267 0.008212 -0.012962 0.007188 1Cu 1dyz -0.000499 0.002321 0.004208 -0.005874 -0.007520 0.009814 1Cu 1dx2y2 0.001185 -0.007547 -0.008639 -0.012103 -0.008942 0.016437 1Cu 1dxy -0.004086 -0.009542 -0.005825 0.050286 -0.004865 -0.020810 1Cu 2dz2 0.003579 0.003860 0.001315 -0.004114 0.004963 -0.002658 1Cu 2dxz -0.004014 -0.000231 0.008660 0.003249 -0.006263 0.004969 1Cu 2dyz -0.001164 0.000538 0.001642 -0.002219 -0.001459 0.003849 1Cu 2dx2y2 0.003356 -0.002487 -0.004519 -0.002623 -0.003402 0.006951 1Cu 2dxy -0.000877 -0.003709 -0.003345 0.020783 -0.003305 -0.009383 1Cu 3dz2 -0.040298 -0.017667 0.005990 -0.012114 -0.005841 -0.000373 1Cu 3dxz 0.002710 0.000339 0.007174 0.002628 0.001080 -0.012389 1Cu 3dyz 0.010600 0.005612 0.005252 -0.005141 -0.016946 0.008952 1Cu 3dx2y2 -0.017083 -0.003438 -0.010002 -0.023657 -0.008022 0.014264 1Cu 3dxy -0.009871 -0.006128 0.001117 0.027235 0.003119 -0.002118 1Cu 4pz 0.178839 0.170380 0.131685 0.074794 -0.212844 0.026974 1Cu 4px 0.182193 -0.240907 -0.094364 -0.074832 -0.107262 0.098107 1Cu 4py 0.025933 -0.045707 -0.101304 -0.113260 -0.124909 -0.235202 1Cu 4dz2 0.698321 0.341373 -0.347318 0.572980 0.352255 0.198549 1Cu 4dxz -0.008635 0.141049 -0.649853 0.886069 0.136009 0.086810 1Cu 4dyz 0.457416 0.131274 -0.178910 -0.345635 0.868647 -0.137145 1Cu 4dx2y2 0.253611 -0.105481 0.762718 -0.998918 0.049835 -0.484147 1Cu 4dxy 0.302323 0.195167 0.141956 -1.068618 0.367606 0.225036 1Cu 1f0 -0.000206 0.000353 0.000097 0.000247 0.000198 0.000226 1Cu 1f+1 -0.000554 -0.000542 -0.000102 -0.000058 0.000051 -0.000014 1Cu 1f-1 -0.000673 -0.000302 -0.000189 0.000262 0.000643 0.000264 1Cu 1f+2 0.000602 -0.000258 -0.000011 0.000360 -0.000252 0.000325 1Cu 1f-2 0.000107 -0.000108 0.000114 0.000818 -0.000086 0.000660 1Cu 1f+3 0.000308 -0.000489 -0.000298 -0.000045 0.000086 -0.000162 1Cu 1f-3 0.000076 -0.000321 -0.000120 0.000348 0.000371 0.000141 2C 1s -0.006497 0.003540 -0.006930 0.002599 0.000483 0.001973 2C 2s -0.013826 0.007941 -0.014688 0.005509 0.000860 0.004217 2C 3s -0.000305 -0.011558 -0.012272 -0.004076 -0.000638 0.002279 2C 4s 0.258999 -0.078797 0.304142 -0.052113 -0.008249 -0.074333 2C 5s -1.789885 0.176247 -0.941747 0.135385 -0.278806 0.070932 2C 1pz -0.009552 -0.003117 -0.001680 -0.024566 -0.008645 0.015254 2C 1px 0.028079 0.006015 0.004366 0.052056 -0.052718 0.016192 2C 1py 0.037925 0.041818 0.028449 0.003456 -0.032431 0.000015 2C 2pz -0.029177 -0.039253 0.019809 -0.010480 0.024151 0.007902 2C 2px 0.041224 -0.000482 0.023345 0.043143 -0.070710 -0.013807 2C 2py 0.026777 0.031509 0.044596 0.054991 -0.023398 -0.002394 2C 3pz -0.237104 1.070878 0.297904 0.018001 -0.702429 -0.036878 2C 3px -0.820688 0.098291 -0.092078 -1.295357 1.417383 -0.283030 2C 3py -0.763317 -0.100936 -1.166233 0.179937 0.150439 0.448304 2C 1dz2 0.001240 -0.006607 0.001910 -0.003618 0.004070 -0.001399 2C 1dxz 0.005334 0.000659 0.008730 -0.001012 -0.002453 -0.004050 2C 1dyz 0.005044 -0.010720 0.000415 0.007446 -0.003469 0.000913 2C 1dx2y2 0.000327 -0.000298 -0.006659 0.008641 -0.007950 0.005231 2C 1dxy -0.004636 -0.006913 -0.005690 -0.002426 0.009662 -0.000926 2C 2dz2 -0.018959 -0.014572 -0.029968 0.020613 0.031424 0.007532 2C 2dxz -0.017143 -0.026249 -0.034575 0.033385 -0.021657 0.014801 2C 2dyz -0.013194 0.021943 0.027357 -0.026201 0.041187 -0.026617 2C 2dx2y2 -0.001062 0.009863 0.022115 -0.041313 0.011998 -0.011990 2C 2dxy 0.039000 0.030585 0.042933 0.030265 -0.059566 -0.006944 2C 1f0 -0.002275 -0.000986 -0.001873 -0.004247 0.007025 -0.001093 2C 1f+1 0.003227 0.003583 0.003390 0.001873 -0.004677 -0.000746 2C 1f-1 0.001019 -0.000002 0.001457 0.003884 -0.001337 0.001056 2C 1f+2 -0.000188 -0.002797 -0.003838 0.004943 -0.005129 0.003321 2C 1f-2 0.000356 -0.001220 0.001364 -0.000489 -0.000682 -0.000426 2C 1f+3 -0.003943 -0.001635 -0.003509 -0.001371 0.005180 -0.000694 2C 1f-3 0.002368 0.003143 0.005320 -0.005036 0.001241 -0.002961 3C 1s -0.000731 0.006258 -0.005335 -0.003798 -0.003064 0.004104 3C 2s -0.002456 0.013531 -0.011443 -0.008136 -0.006300 0.009112 3C 3s 0.026531 -0.006021 -0.006401 0.002309 -0.003111 -0.005530 3C 4s -0.106957 -0.208673 0.214515 0.108201 0.120927 -0.113110 3C 5s -0.587183 0.559870 -0.675199 -0.236892 -0.143641 0.024386 3C 1pz 0.028297 0.036652 0.002844 -0.004343 0.012763 -0.028948 3C 1px -0.024778 -0.007427 0.026094 0.029124 0.036549 0.050410 3C 1py 0.022885 0.010838 0.023123 -0.023709 -0.028159 0.015305 3C 2pz 0.011645 0.030931 0.003749 -0.002762 0.008531 -0.051117 3C 2px -0.056737 -0.025295 0.037580 -0.013689 0.019598 0.065704 3C 2py 0.020635 0.034298 -0.012134 0.011166 -0.014226 0.025568 3C 3pz -1.189557 -0.391225 -0.938324 -0.065463 0.134766 1.079554 3C 3px 0.306291 0.442480 -0.965600 -0.573362 -0.583575 -1.745414 3C 3py 0.121432 -1.147961 -0.392687 -0.350720 -0.328758 -0.185661 3C 1dz2 0.000617 0.004214 0.008293 0.005080 0.004138 0.006882 3C 1dxz 0.008977 0.003682 0.003357 -0.002821 -0.002874 -0.011765 3C 1dyz 0.002287 0.013224 0.003846 0.002945 0.002604 0.001908 3C 1dx2y2 -0.007397 0.001893 -0.011436 -0.003939 -0.001629 0.002253 3C 1dxy 0.002013 0.007307 -0.003484 -0.001041 -0.001965 -0.008612 3C 2dz2 0.020146 0.006876 -0.029385 -0.007678 -0.016493 -0.050663 3C 2dxz -0.033658 -0.024001 0.007529 0.012172 0.005503 0.065558 3C 2dyz -0.048255 -0.055244 -0.051576 0.007995 0.012416 0.024231 3C 2dx2y2 0.041220 0.030556 0.064817 0.031886 0.037777 0.018722 3C 2dxy -0.003935 -0.007880 -0.012769 0.023582 0.015390 -0.026837 3C 1f0 0.002597 0.001724 0.004453 0.003423 0.003388 0.004966 3C 1f+1 0.004686 0.004007 0.004382 0.000843 0.000959 -0.006301 3C 1f-1 -0.002692 -0.002441 -0.003155 -0.001056 -0.000307 -0.001867 3C 1f+2 0.004502 0.002642 0.000556 -0.001812 -0.000963 0.001690 3C 1f-2 -0.004150 -0.004343 -0.004043 0.001888 0.001684 0.002210 3C 1f+3 -0.002363 -0.000520 0.006421 0.003721 0.003555 0.009457 3C 1f-3 -0.003807 -0.003899 -0.001290 0.001553 0.001748 0.003229 4C 1s 0.005312 0.001194 0.003952 0.005188 -0.007282 0.004068 4C 2s 0.010731 0.002944 0.008331 0.011120 -0.017103 0.009172 4C 3s 0.012905 -0.054206 0.052895 -0.041470 0.072686 -0.037341 4C 4s -0.245890 0.417883 -0.361282 0.010055 -0.166547 0.026069 4C 5s 1.094660 -0.102703 -0.590925 0.605827 -0.141694 0.269630 4C 1pz -0.024150 0.045429 -0.031546 -0.030579 0.013908 0.007008 4C 1px -0.000403 0.001537 0.003346 0.020870 -0.032442 -0.015988 4C 1py -0.017895 0.034033 0.014597 -0.008040 0.007065 -0.006305 4C 2pz -0.082922 0.146227 -0.122913 0.141880 -0.007234 0.036390 4C 2px 0.011126 0.043317 -0.007919 -0.245509 0.049691 -0.059789 4C 2py -0.038528 0.107955 -0.054546 -0.028242 0.028172 0.007699 4C 3pz -1.056405 0.371542 -1.033541 0.020686 -0.456358 0.378335 4C 3px 0.426881 0.193917 0.104771 0.476048 -0.438175 0.024796 4C 3py -0.380835 0.596749 -0.011762 -0.020560 -0.450817 -0.076539 4C 1dz2 0.000957 -0.005403 0.000056 0.003855 0.000772 -0.001386 4C 1dxz -0.000931 -0.004585 -0.005560 0.001213 0.004168 0.003846 4C 1dyz 0.002647 -0.000687 0.008520 -0.005044 -0.001304 -0.001228 4C 1dx2y2 -0.003672 0.004356 0.001937 0.000357 -0.003842 0.002616 4C 1dxy 0.004394 0.004091 0.003061 0.000863 -0.003009 0.000167 4C 2dz2 0.014990 -0.012368 0.014485 0.025734 -0.023678 0.002069 4C 2dxz -0.004417 -0.033319 0.028115 -0.122356 0.047876 -0.027411 4C 2dyz 0.016816 0.010832 -0.028422 0.000688 -0.046340 0.024563 4C 2dx2y2 0.020291 0.072040 -0.030057 0.057739 -0.040060 0.020906 4C 2dxy -0.034262 0.018221 -0.035118 -0.072294 0.031076 -0.002681 4C 1f0 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0.037232 6C 1f0 -0.002300 0.003589 0.001795 -0.005460 0.001108 0.002834 6C 1f+1 -0.000409 0.004825 -0.005081 0.002511 0.002003 -0.003715 6C 1f-1 -0.000570 -0.000094 0.002595 -0.001537 -0.000284 0.000923 6C 1f+2 0.000680 0.000758 0.004540 0.002340 0.000283 0.001708 6C 1f-2 0.001491 -0.003873 0.003823 0.005706 -0.002152 -0.004819 6C 1f+3 0.000764 0.005286 -0.004988 -0.000054 0.004022 0.004615 6C 1f-3 0.003399 -0.005122 0.008435 -0.001927 -0.003044 0.002866 7C 1s -0.004640 -0.003157 0.003942 -0.002398 -0.008609 0.003908 7C 2s -0.009784 -0.006038 0.008326 -0.004609 -0.019829 0.008826 7C 3s 0.030231 -0.046747 0.051346 0.013728 0.083764 -0.035968 7C 4s -0.124602 0.469447 -0.357202 0.061200 -0.154218 0.028952 7C 5s -0.656099 -0.844558 -0.618967 -0.559975 -0.328847 0.243316 7C 1pz 0.015885 -0.047205 0.031656 -0.021838 -0.026642 -0.007750 7C 1px 0.002505 -0.005890 -0.004095 0.004121 0.035916 0.017633 7C 1py 0.012952 -0.037290 -0.013811 -0.007820 -0.007527 0.003955 7C 2pz 0.048737 -0.160437 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0.055120 0.002403 7C 1f0 -0.001625 0.002641 -0.002524 -0.000076 0.002092 0.000125 7C 1f+1 -0.006838 0.004684 -0.003665 0.001073 -0.010220 0.002404 7C 1f-1 -0.000217 -0.000503 -0.003873 0.001231 -0.000663 0.001820 7C 1f+2 0.003047 -0.003874 0.005073 0.004151 0.005819 -0.002279 7C 1f-2 -0.001213 -0.001483 -0.000650 -0.002946 -0.006384 0.001698 7C 1f+3 0.000792 -0.001104 -0.001710 0.004407 0.002693 -0.000054 7C 1f-3 -0.005327 0.004432 -0.003681 0.003331 -0.000232 0.001271 8C 1s -0.004141 0.004737 -0.005424 0.004215 -0.001342 0.004305 8C 2s -0.008363 0.010891 -0.011585 0.008906 -0.002658 0.009543 8C 3s -0.013553 -0.023804 -0.007423 -0.000890 -0.003607 -0.005169 8C 4s 0.227865 -0.060361 0.223153 -0.131302 0.070682 -0.122574 8C 5s -0.014527 0.793675 -0.729077 0.218002 -0.071056 0.109334 8C 1pz 0.047282 -0.003287 -0.001635 -0.001867 -0.015040 0.028433 8C 1px -0.023024 -0.013165 -0.030549 0.042454 -0.018497 -0.047117 8C 1py 0.023802 0.010521 -0.024179 -0.031173 0.017595 -0.017255 8C 2pz 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-0.011170 -0.026583 0.004799 -0.027962 8C 1f0 0.003423 0.000726 -0.004831 0.004591 -0.001441 -0.004517 8C 1f+1 0.006386 0.001000 -0.004095 0.000391 -0.000493 0.006230 8C 1f-1 -0.003896 -0.000375 0.003353 -0.001082 -0.000238 0.001761 8C 1f+2 0.005144 0.001647 -0.000318 -0.002047 0.000309 -0.001866 8C 1f-2 -0.006068 -0.000244 0.003808 0.002710 -0.000782 -0.002103 8C 1f+3 -0.001693 -0.001600 -0.006973 0.005000 -0.001403 -0.008893 8C 1f-3 -0.005651 -0.000367 0.001130 0.002397 -0.000954 -0.003264 9C 1s 0.001990 0.007318 -0.006853 -0.002548 -0.000443 0.001758 9C 2s 0.003921 0.015840 -0.014522 -0.005368 -0.001212 0.003759 9C 3s 0.008734 -0.007296 -0.011934 0.004197 0.003654 0.002494 9C 4s -0.125476 -0.250891 0.299591 0.046252 -0.006479 -0.068226 9C 5s 1.149175 1.467866 -0.854857 0.078765 -0.350975 0.038157 9C 1pz -0.009663 -0.004526 0.003074 -0.023260 -0.001452 -0.018592 9C 1px 0.021169 0.016608 -0.006777 0.025471 0.067930 -0.012616 9C 1py 0.059032 0.000992 -0.029109 -0.010225 0.031970 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-0.005640 0.045086 0.003082 -0.060931 -0.010305 9C 1f0 -0.002575 -0.000798 0.002263 -0.000732 -0.008190 0.000819 9C 1f+1 0.004779 -0.000339 -0.003426 -0.000839 0.004121 0.001024 9C 1f-1 0.000951 0.000724 -0.001685 0.003045 0.003044 -0.000780 9C 1f+2 -0.002054 0.001603 0.003510 0.002857 0.006966 -0.002987 9C 1f-2 -0.000741 0.001212 -0.001181 -0.000407 0.000932 0.000239 9C 1f+3 -0.004209 -0.001787 0.003990 0.001319 -0.005342 0.000525 9C 1f-3 0.003544 -0.000479 -0.004633 -0.004363 -0.003709 0.002618 10H 1s -0.002859 0.011864 -0.017449 0.023976 -0.025056 0.018998 10H 2s 0.084433 0.028236 -0.136976 0.418226 -0.368340 0.200828 10H 3s 0.334221 0.318012 -0.055252 0.374677 -0.775274 0.180669 10H 1pz 0.005842 0.007202 0.003805 0.014120 -0.017795 0.003650 10H 1px -0.003683 0.006296 0.005880 -0.020734 0.013708 -0.008055 10H 1py -0.005391 -0.006351 -0.016244 0.014776 -0.002897 0.008588 11H 1s -0.001315 0.025824 0.017230 -0.020439 -0.002270 -0.007400 11H 2s 0.077101 0.235094 0.264754 -0.236441 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0.002408 0.008639 -0.003424 0.002004 -0.015634 -0.009204 31O 3s -0.006783 -0.012626 0.003231 0.002859 0.047786 0.035354 31O 4s -0.014607 -0.018221 0.000723 -0.052135 -0.077196 -0.080190 31O 5s 0.089213 -0.403128 0.421500 0.487719 0.601615 0.130677 31O 1pz 0.003562 0.024689 0.015205 0.010937 0.011306 0.000127 31O 1px -0.025094 -0.014317 -0.011239 0.046891 -0.009592 0.008965 31O 1py 0.019352 -0.036465 0.014416 0.002356 -0.017955 0.029170 31O 2pz 0.002549 0.002183 0.031853 0.022273 0.019972 0.021305 31O 2px -0.021281 -0.000630 -0.008461 -0.000358 -0.014163 0.036227 31O 2py 0.040664 -0.009884 -0.025551 -0.032392 -0.022780 0.033706 31O 3pz 0.224876 0.024979 0.049584 0.028236 -0.102921 -0.227981 31O 3px -0.178620 0.225845 -0.202362 -0.027283 0.046811 0.161664 31O 3py -0.251841 -0.025215 0.156191 0.132600 0.110304 0.196835 31O 1dz2 0.000167 -0.000846 -0.000361 0.001258 -0.000390 -0.000826 31O 1dxz 0.000548 -0.001499 0.000118 0.000682 0.000394 -0.000634 31O 1dyz 0.001275 -0.002143 -0.000075 -0.000530 -0.000426 0.000828 31O 1dx2y2 0.000636 0.000273 0.000528 0.000290 -0.000971 0.001112 31O 1dxy -0.001935 0.001323 0.000488 -0.001120 -0.000645 0.000087 31O 2dz2 -0.002054 0.002857 -0.001978 0.001584 0.000115 0.003553 31O 2dxz -0.016353 0.001873 -0.001540 -0.007823 0.005858 0.011051 31O 2dyz -0.002715 0.000448 -0.009215 0.000400 -0.000131 0.010697 31O 2dx2y2 -0.001818 -0.007764 0.001509 0.008196 -0.001714 -0.009335 31O 2dxy -0.002188 -0.007350 -0.001184 0.009871 -0.004071 -0.019442 31O 1f0 -0.000761 0.000261 -0.000270 -0.000242 -0.000071 0.001277 31O 1f+1 -0.000927 -0.000023 0.000351 -0.000729 -0.000074 -0.000448 31O 1f-1 -0.000659 0.000049 -0.000350 -0.000328 -0.000148 0.000097 31O 1f+2 0.000110 0.000111 -0.000061 0.000201 -0.000562 0.000092 31O 1f-2 0.001149 -0.000489 0.001331 0.000191 0.000051 -0.000778 31O 1f+3 -0.000311 0.000305 -0.000468 0.000071 -0.000019 -0.000072 31O 1f-3 -0.000118 -0.000288 0.000516 0.000445 -0.000488 -0.000650 32O 1s -0.004246 0.010486 -0.000618 -0.005067 -0.000612 0.002225 32O 2s -0.010120 0.024284 -0.000508 -0.013726 -0.001503 0.005237 32O 3s 0.013357 -0.020139 -0.013723 0.043971 0.002806 -0.006893 32O 4s 0.059994 -0.201578 0.108246 -0.096457 0.003593 -0.041642 32O 5s -0.051643 0.272835 -0.456673 0.690658 0.034506 0.130499 32O 1pz -0.003358 0.033052 -0.000755 -0.007613 0.013890 -0.011917 32O 1px 0.033994 -0.078173 -0.012614 0.002259 0.005760 0.018705 32O 1py 0.008519 -0.016875 0.035049 -0.068684 0.008164 0.020085 32O 2pz 0.003086 0.039257 -0.009892 0.016344 0.005294 -0.006169 32O 2px 0.036428 -0.079875 0.017848 -0.035853 -0.000336 0.012184 32O 2py 0.003102 -0.017375 0.030091 -0.064966 0.012877 0.029873 32O 3pz 0.023450 0.016592 0.100554 -0.107655 -0.028436 -0.024334 32O 3px 0.048249 0.000271 -0.265383 0.411758 0.035161 0.087253 32O 3py 0.005839 0.030049 -0.002709 -0.087324 -0.009852 0.038637 32O 1dz2 0.000714 -0.001357 -0.000663 -0.000441 0.001837 -0.000982 32O 1dxz 0.002470 -0.001091 0.000848 0.001345 -0.001376 0.000829 32O 1dyz -0.000071 -0.000153 -0.000491 -0.002445 0.002627 -0.000333 32O 1dx2y2 0.000026 0.002680 -0.000022 0.000432 -0.000448 0.000671 32O 1dxy -0.000502 -0.000064 -0.000587 0.000552 0.000302 -0.001451 32O 2dz2 0.002752 -0.002421 -0.002951 0.002491 -0.000826 0.003429 32O 2dxz 0.004087 -0.006806 0.002569 -0.005748 0.002214 0.000103 32O 2dyz 0.000476 0.001067 -0.001970 0.000284 0.000780 0.001696 32O 2dx2y2 -0.002855 0.013311 -0.011320 0.012055 0.001925 0.003909 32O 2dxy 0.003845 -0.001030 0.004343 0.000257 0.001481 -0.007478 32O 1f0 -0.000198 0.000331 -0.000482 0.000326 -0.000064 0.000368 32O 1f+1 0.000512 -0.000137 0.000320 -0.000235 0.000123 -0.000038 32O 1f-1 0.000149 0.000089 -0.000845 0.000405 -0.000014 0.001078 32O 1f+2 0.000106 0.000024 0.000342 -0.000094 0.000041 -0.000406 32O 1f-2 -0.000215 -0.000552 -0.000463 0.000019 0.000209 0.000431 32O 1f+3 -0.000205 0.000238 0.000145 0.000209 -0.000074 -0.000413 32O 1f-3 0.000237 -0.000722 0.000243 0.000417 -0.000230 -0.000276 33O 1s 0.003406 0.006253 -0.009053 -0.006439 0.003937 0.003486 33O 2s 0.007811 0.015207 -0.022937 -0.015874 0.011211 0.008357 33O 3s -0.007650 -0.023197 0.048346 0.024784 -0.048111 -0.010555 33O 4s -0.054704 -0.030632 -0.011356 0.044291 0.125516 -0.033805 33O 5s 0.230067 -0.422320 0.976691 0.699060 -0.107008 -0.294864 33O 1pz -0.004387 0.043885 0.019062 -0.012238 0.011937 0.008993 33O 1px 0.039047 0.007517 -0.017493 -0.024539 0.028970 0.001282 33O 1py -0.000206 0.018768 0.008890 -0.007902 -0.001557 -0.026675 33O 2pz 0.002653 0.027676 0.049180 0.038545 0.043067 -0.006611 33O 2px 0.009126 0.014126 -0.038902 -0.067346 -0.012419 0.011727 33O 2py 0.002744 0.010187 0.013024 -0.000502 -0.026471 -0.016199 33O 3pz 0.100342 -0.085410 0.033815 -0.007612 0.275535 0.010859 33O 3px 0.059916 0.291710 -0.219215 -0.231184 -0.246123 0.095955 33O 3py -0.096701 0.028217 0.008221 -0.095160 0.113230 -0.067024 33O 1dz2 -0.000284 0.001300 0.000289 -0.000798 -0.000097 0.001446 33O 1dxz 0.001401 -0.002679 0.000640 -0.000886 -0.000592 0.000075 33O 1dyz 0.000072 0.001307 -0.000136 -0.000793 0.000202 0.000021 33O 1dx2y2 -0.000334 0.001258 -0.000205 0.000381 -0.000173 0.000298 33O 1dxy -0.000301 -0.000365 0.000930 0.000838 -0.000263 0.000362 33O 2dz2 0.000970 0.002904 0.001280 0.000034 -0.002677 0.002559 33O 2dxz -0.007901 0.004979 -0.012344 -0.032509 -0.039467 0.006654 33O 2dyz -0.007115 -0.001325 0.007251 0.003478 -0.004083 -0.002514 33O 2dx2y2 0.003131 -0.008779 0.007799 0.010511 0.018985 -0.006651 33O 2dxy 0.004314 0.000405 0.003870 0.003110 0.000636 0.001664 33O 1f0 0.000362 0.000314 -0.000278 -0.001005 -0.000936 0.000551 33O 1f+1 -0.000190 0.000542 -0.000956 -0.001130 -0.000799 0.000104 33O 1f-1 0.000176 -0.000258 0.000436 0.000145 0.000066 0.000136 33O 1f+2 -0.000183 -0.000749 0.001138 0.001765 0.001614 -0.000381 33O 1f-2 0.000461 0.000792 -0.000426 -0.000293 0.000431 0.000192 33O 1f+3 0.000252 -0.000176 0.000365 0.000515 0.001145 -0.000273 33O 1f-3 0.000148 0.000447 0.000372 -0.000197 0.000129 -0.000080 34O 1s -0.001752 0.004826 -0.004352 0.011340 -0.005593 0.008441 34O 2s -0.004585 0.011818 -0.010323 0.028113 -0.013922 0.022154 34O 3s 0.012536 -0.018179 0.007869 -0.049464 0.028988 -0.061367 34O 4s -0.017012 -0.017020 0.062274 -0.048773 0.008602 0.082598 34O 5s 0.104640 -0.501913 0.661715 -1.013695 0.117640 -0.757624 34O 1pz -0.036126 0.000116 -0.000367 0.015973 0.011981 0.005534 34O 1px -0.012730 0.029029 0.003902 -0.020893 0.018159 -0.018066 34O 1py -0.019254 -0.041125 -0.025260 -0.006257 -0.010038 -0.017668 34O 2pz -0.037785 -0.006787 -0.020038 0.030728 0.003998 -0.022022 34O 2px -0.019427 0.000038 0.057131 -0.084857 0.003002 -0.016964 34O 2py 0.006949 -0.024760 -0.042769 0.010907 -0.004409 -0.010915 34O 3pz -0.137623 0.039688 0.041715 0.076611 0.011389 0.076856 34O 3px 0.006435 -0.270541 0.302278 -0.214497 -0.108766 0.031781 34O 3py -0.183702 -0.071798 0.007800 -0.149876 0.055981 -0.096588 34O 1dz2 -0.000122 -0.002248 0.000270 -0.000356 0.001015 0.000186 34O 1dxz 0.000396 0.000320 -0.000689 0.000614 0.001121 0.001856 34O 1dyz 0.000212 -0.000690 -0.000022 -0.000724 -0.000032 0.000033 34O 1dx2y2 -0.001320 0.002042 -0.000609 -0.000466 -0.000491 0.000448 34O 1dxy 0.001116 -0.001945 -0.000467 -0.001007 -0.000177 -0.000713 34O 2dz2 -0.002854 0.005182 -0.013483 0.021084 0.004560 -0.000794 34O 2dxz -0.007148 0.002668 -0.008572 0.002182 0.002709 -0.002511 34O 2dyz 0.001275 -0.000875 -0.002826 -0.000089 -0.003497 0.005104 34O 2dx2y2 -0.001281 -0.010087 0.027981 -0.027719 -0.010128 0.013865 34O 2dxy -0.002483 -0.002432 -0.010215 0.009631 0.003213 -0.003650 34O 1f0 0.000212 0.000306 0.000694 -0.000501 -0.000106 -0.000055 34O 1f+1 -0.000519 0.000535 -0.001156 0.001617 0.000375 -0.000178 34O 1f-1 -0.000058 -0.000283 0.000348 -0.000070 -0.000104 -0.000329 34O 1f+2 -0.000488 -0.000341 -0.000859 0.000441 0.000182 -0.000278 34O 1f-2 0.000111 0.000191 -0.000221 -0.000357 -0.000440 0.000148 34O 1f+3 0.000655 0.000644 -0.001357 0.001796 0.000613 -0.000143 34O 1f-3 -0.000036 -0.000686 0.001242 -0.001096 -0.000152 -0.000271 35O 1s 0.007183 0.007100 -0.002967 0.000193 0.003150 -0.004866 35O 2s 0.017482 0.017236 -0.006940 0.000715 0.007730 -0.011961 35O 3s -0.029571 -0.025587 0.004521 -0.002832 -0.012268 0.021791 35O 4s -0.067026 -0.046299 0.038289 0.018762 -0.033543 0.026487 35O 5s 0.082026 -0.444484 0.446606 -0.221190 -0.130265 0.051860 35O 1pz -0.023381 0.022137 0.007445 -0.015862 -0.039462 -0.000422 35O 1px -0.025145 0.014063 0.025421 0.009517 -0.016420 -0.006445 35O 1py 0.019757 0.039071 0.000391 0.029183 0.002217 0.021004 35O 2pz -0.027455 0.016207 0.027992 -0.014707 -0.014203 -0.013294 35O 2px -0.022892 -0.003293 0.054429 -0.021560 -0.040133 -0.011407 35O 2py 0.026304 0.021875 0.001623 0.008094 0.029459 0.014871 35O 3pz 0.107168 0.086486 -0.150924 0.039336 -0.144110 0.050169 35O 3px 0.211508 -0.270993 0.215769 -0.136841 -0.034626 -0.009106 35O 3py 0.246008 0.044961 0.108426 0.108111 -0.092753 0.011673 35O 1dz2 0.000702 -0.001132 0.000113 -0.001641 -0.000773 -0.000389 35O 1dxz -0.001319 0.000458 0.000648 0.000285 -0.000823 -0.000874 35O 1dyz 0.000018 0.001520 0.000588 0.000189 -0.000517 -0.000405 35O 1dx2y2 -0.001033 0.001510 -0.000269 0.000506 0.001882 -0.001236 35O 1dxy -0.001096 0.002439 -0.000585 0.000165 0.000013 -0.000266 35O 2dz2 0.000660 0.006122 -0.006696 0.001803 0.011575 0.002241 35O 2dxz -0.000701 0.002282 0.000294 0.000290 -0.002508 -0.002106 35O 2dyz -0.005936 0.000145 0.007855 0.007466 0.001970 -0.002980 35O 2dx2y2 0.001744 -0.010766 0.010644 -0.008962 -0.010645 -0.003099 35O 2dxy 0.011064 -0.002326 0.009777 -0.003579 -0.005422 0.001224 35O 1f0 -0.000186 0.000295 -0.000586 0.000387 0.000080 0.000140 35O 1f+1 -0.000110 0.000362 -0.000657 0.000204 -0.000030 0.000079 35O 1f-1 -0.000278 0.000089 -0.000326 -0.000377 -0.000787 0.000030 35O 1f+2 -0.000023 -0.000259 -0.000074 -0.000550 0.000184 -0.000156 35O 1f-2 0.000496 -0.000322 0.000970 0.000072 -0.000118 -0.000455 35O 1f+3 0.000875 0.000323 -0.000754 0.000300 0.000384 0.000332 35O 1f-3 -0.000840 0.000710 -0.001249 0.000729 0.000325 0.000239 144 145 146 147 148 149 0.24890 0.25116 0.25518 0.26675 0.27087 0.28888 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.001535 -0.000035 -0.005639 -0.000037 -0.000356 -0.000131 0Cu 2s 0.004984 0.000026 0.017005 0.000160 0.001104 0.000712 0Cu 3s -0.011780 -0.000417 -0.045533 -0.000222 -0.002825 -0.000515 0Cu 4s -0.018698 0.000777 -0.052423 -0.000962 -0.003771 -0.004735 0Cu 5s 0.035078 -0.061522 0.483746 0.055044 0.052110 -0.036186 0Cu 6s -0.404844 0.165280 0.170441 -0.048551 0.231730 -0.899017 0Cu 1pz -0.006888 -0.011678 0.000837 -0.002710 -0.001416 -0.004367 0Cu 1px -0.000705 -0.003205 0.010572 -0.000054 0.000232 -0.006299 0Cu 1py -0.000614 0.001878 0.001494 -0.000747 0.002410 0.005961 0Cu 2pz 0.019240 0.033213 -0.002502 0.007846 0.004031 0.012307 0Cu 2px 0.001878 0.009002 -0.029183 0.000199 -0.000381 0.017643 0Cu 2py 0.001840 -0.005162 -0.004249 0.002070 -0.006626 -0.017131 0Cu 3pz 0.006510 0.007933 0.000687 0.000443 0.002324 0.005252 0Cu 3px 0.001705 0.003366 -0.014405 -0.000342 -0.002707 0.007510 0Cu 3py -0.000553 -0.002511 -0.002294 0.001048 -0.003751 -0.002801 0Cu 1dz2 0.034925 -0.022223 -0.001514 0.031868 -0.013302 -0.039419 0Cu 1dxz -0.026429 0.022229 0.006691 0.019183 0.060273 0.018986 0Cu 1dyz -0.033377 -0.002888 0.016604 -0.016382 -0.008283 -0.003258 0Cu 1dx2y2 -0.006098 0.006258 0.003975 0.023337 0.026458 0.007075 0Cu 1dxy 0.000108 -0.000315 -0.034176 0.007490 0.008113 -0.018614 0Cu 2dz2 0.006990 -0.007058 0.001311 0.013593 -0.007698 -0.017067 0Cu 2dxz -0.012317 0.009259 0.005413 0.007564 0.021331 0.006934 0Cu 2dyz -0.013761 0.000155 0.005872 -0.008854 0.001264 -0.007517 0Cu 2dx2y2 -0.006469 0.004492 -0.001209 0.009351 0.006690 0.001043 0Cu 2dxy -0.002433 0.001915 -0.011265 0.002356 0.003497 -0.009014 0Cu 3dz2 0.069792 -0.024586 -0.014714 0.013236 0.010650 -0.012161 0Cu 3dxz -0.003018 0.012532 -0.012253 0.008789 0.053546 0.016627 0Cu 3dyz -0.006205 -0.010174 0.014064 0.014327 -0.032126 0.053971 0Cu 3dx2y2 0.025713 -0.011514 0.020377 0.013470 0.041688 0.016252 0Cu 3dxy 0.016261 -0.012236 -0.037597 0.010463 0.004101 0.006863 0Cu 4pz -0.053853 -0.151191 -0.018463 -0.003077 -0.147887 -0.191136 0Cu 4px 0.072310 -0.053559 0.234575 0.007777 -0.002141 -0.117835 0Cu 4py 0.010090 0.034566 0.142321 -0.028161 0.043247 0.120255 0Cu 4dz2 -0.224114 1.021578 0.373735 0.094068 -0.637506 1.008525 0Cu 4dxz 0.157214 -0.444036 0.382676 -0.281730 -0.896692 -0.187266 0Cu 4dyz 1.736425 1.587960 -0.236155 1.282241 -0.334582 0.412906 0Cu 4dx2y2 -0.652148 0.328323 -0.590121 -0.137775 -0.797816 -0.076948 0Cu 4dxy 0.254446 0.611905 0.301001 0.361748 -0.394753 0.409049 0Cu 1f0 0.000199 -0.000447 -0.000007 -0.000195 0.000655 -0.000322 0Cu 1f+1 -0.000277 0.000365 -0.000058 0.000106 -0.000296 0.000570 0Cu 1f-1 -0.000080 0.000087 0.000023 0.000356 -0.000393 -0.000106 0Cu 1f+2 -0.000777 -0.000427 0.000414 0.000226 -0.000231 -0.000371 0Cu 1f-2 0.000648 0.000442 0.000066 -0.000334 -0.000002 -0.000286 0Cu 1f+3 0.000532 0.000070 -0.000173 -0.000380 0.000687 -0.000014 0Cu 1f-3 0.000018 -0.000370 -0.000082 0.000045 0.000269 -0.000685 1Cu 1s 0.001496 -0.000558 0.005966 -0.000087 0.000433 0.000116 1Cu 2s -0.004949 0.001712 -0.017971 0.000324 -0.001324 -0.000718 1Cu 3s 0.011316 -0.004445 0.048185 -0.000598 0.003466 0.000305 1Cu 4s 0.019033 -0.005299 0.054125 -0.001565 0.004298 0.005080 1Cu 5s -0.055077 -0.042413 -0.410442 0.048792 -0.052520 0.028675 1Cu 6s 0.441317 0.048924 -0.283404 -0.096521 -0.233626 0.918488 1Cu 1pz -0.002989 0.013368 0.000791 0.002365 -0.001854 -0.004269 1Cu 1px 0.000373 0.003111 0.010240 0.000090 0.000238 -0.005934 1Cu 1py -0.000939 -0.001106 0.000923 0.001043 0.002147 0.005693 1Cu 2pz 0.008091 -0.037712 -0.002372 -0.006827 0.005262 0.011955 1Cu 2px -0.001184 -0.008653 -0.028114 -0.000247 -0.000392 0.016529 1Cu 2py 0.002704 0.002946 -0.002620 -0.002860 -0.005851 -0.016283 1Cu 3pz 0.004416 -0.010857 0.000912 -0.000225 0.002667 0.005663 1Cu 3px 0.000929 -0.003862 -0.015308 -0.000172 -0.002803 0.007852 1Cu 3py 0.000076 0.002194 -0.002006 -0.001643 -0.003727 -0.003093 1Cu 1dz2 -0.038315 -0.010742 0.000147 0.033310 0.009245 0.043057 1Cu 1dxz 0.031769 0.012032 -0.008409 0.009438 -0.063625 -0.017733 1Cu 1dyz 0.033641 -0.015521 -0.017911 -0.015348 0.013045 0.007021 1Cu 1dx2y2 0.008948 0.004102 -0.001619 0.018953 -0.029601 -0.005679 1Cu 1dxy 0.000522 -0.003339 0.034988 0.005987 -0.008238 0.020686 1Cu 2dz2 -0.007997 -0.005043 -0.001886 0.014815 0.006104 0.019518 1Cu 2dxz 0.014740 0.004656 -0.006145 0.004189 -0.023353 -0.006372 1Cu 2dyz 0.015291 -0.005974 -0.006783 -0.009303 0.001542 0.010069 1Cu 2dx2y2 0.008100 0.002181 0.002049 0.008373 -0.008199 -0.000345 1Cu 2dxy 0.003401 -0.000509 0.011791 0.001782 -0.003393 0.010353 1Cu 3dz2 -0.073814 -0.003067 0.014672 0.010816 -0.009770 0.013682 1Cu 3dxz 0.007705 0.011489 0.012105 -0.000143 -0.055153 -0.018594 1Cu 3dyz 0.005078 -0.013470 -0.013753 0.020032 0.031982 -0.048898 1Cu 3dx2y2 -0.026495 -0.002358 -0.020306 0.006405 -0.043066 -0.016242 1Cu 3dxy -0.018428 -0.008068 0.038318 0.009751 -0.004542 -0.004110 1Cu 4pz -0.014288 0.168504 -0.027703 -0.021140 -0.146809 -0.187494 1Cu 4px 0.081893 0.029196 0.249336 -0.010617 0.002433 -0.115444 1Cu 4py 0.003360 -0.027278 0.139382 0.031669 0.038864 0.117262 1Cu 4dz2 0.538885 0.905837 -0.321531 0.231723 0.606842 -1.050677 1Cu 4dxz -0.284129 -0.383463 -0.347502 -0.122728 0.929822 0.164851 1Cu 4dyz -1.092400 2.064561 0.298702 1.352552 0.113010 -0.528053 1Cu 4dx2y2 0.727174 0.124329 0.534128 -0.021996 0.799619 0.052867 1Cu 4dxy -0.014657 0.685565 -0.287405 0.427931 0.318718 -0.450766 1Cu 1f0 0.000337 0.000319 -0.000029 0.000304 0.000601 -0.000264 1Cu 1f+1 -0.000372 -0.000275 -0.000036 -0.000153 -0.000282 0.000515 1Cu 1f-1 -0.000083 -0.000072 0.000049 -0.000396 -0.000343 -0.000113 1Cu 1f+2 -0.000614 0.000619 0.000440 -0.000260 -0.000161 -0.000304 1Cu 1f-2 0.000440 -0.000628 0.000103 0.000323 -0.000040 -0.000275 1Cu 1f+3 0.000510 -0.000208 -0.000127 0.000496 0.000605 -0.000021 1Cu 1f-3 0.000153 0.000308 -0.000057 0.000014 0.000262 -0.000661 2C 1s 0.003187 0.002337 0.000108 -0.006812 -0.001571 -0.000583 2C 2s 0.006867 0.004789 -0.000140 -0.014434 -0.003288 -0.001361 2C 3s -0.005276 -0.005102 0.006289 -0.006577 0.002875 0.005580 2C 4s -0.074325 -0.062944 -0.018716 0.287228 0.015922 -0.021289 2C 5s -0.171311 -0.053367 -0.802482 -1.515862 1.053378 0.802982 2C 1pz -0.039249 -0.053133 0.018090 0.060254 0.016125 0.007795 2C 1px 0.005276 0.011100 -0.040557 0.017721 0.001712 0.014526 2C 1py -0.009055 -0.036763 -0.010770 -0.013657 0.002063 -0.001904 2C 2pz -0.020966 -0.028127 0.016288 0.022821 -0.031220 -0.027504 2C 2px 0.072977 0.022023 -0.053256 -0.002370 0.042747 0.036895 2C 2py 0.014980 -0.014181 0.002037 0.035574 0.006771 0.027540 2C 3pz -0.329210 0.135740 -0.811254 -0.437024 0.371316 0.609056 2C 3px -0.266816 -1.133612 1.286093 -0.183137 0.690718 -1.183625 2C 3py 0.143600 -0.430880 0.287007 0.228970 0.136309 -0.109178 2C 1dz2 -0.001151 -0.001491 0.004153 -0.000579 -0.000124 -0.005440 2C 1dxz 0.001074 0.005689 -0.008567 -0.001227 0.001557 0.007891 2C 1dyz 0.001904 0.005104 -0.001671 0.001529 -0.004964 0.001395 2C 1dx2y2 0.000775 0.003601 -0.003683 0.002775 -0.004589 0.003156 2C 1dxy 0.005970 -0.003090 0.002656 0.004484 0.004900 0.002537 2C 2dz2 0.025266 0.017750 0.004575 0.003671 -0.014496 -0.028540 2C 2dxz 0.027806 0.039717 -0.003380 0.020124 -0.022955 0.040964 2C 2dyz 0.017778 0.025100 0.013721 -0.048135 -0.006557 -0.019007 2C 2dx2y2 -0.006405 -0.033673 0.007788 0.003553 0.009043 -0.009601 2C 2dxy 0.010558 0.036771 -0.040557 -0.022715 -0.025147 0.026810 2C 1f0 0.001190 -0.003799 0.003436 0.000464 0.003399 -0.003644 2C 1f+1 0.000695 0.004664 -0.003320 -0.006072 -0.004127 0.001377 2C 1f-1 -0.000167 0.004030 -0.001177 0.003830 -0.003091 0.000097 2C 1f+2 -0.000660 0.000773 -0.001940 0.003354 -0.001863 0.002987 2C 1f-2 0.000789 -0.000688 0.000585 0.005124 0.002125 0.002160 2C 1f+3 0.004243 0.000060 0.003441 -0.000566 0.001466 -0.000909 2C 1f-3 -0.001563 -0.002490 0.000107 -0.002995 0.002395 -0.001850 3C 1s 0.001472 -0.002743 -0.002340 0.006349 -0.001484 -0.001127 3C 2s 0.002823 -0.005553 -0.005250 0.013557 -0.002645 -0.001916 3C 3s 0.004215 0.002466 0.011358 0.005886 -0.008072 -0.007790 3C 4s -0.054101 0.085742 0.003602 -0.264731 0.080369 0.062738 3C 5s -0.090570 0.259265 0.911219 1.504232 0.521606 1.390339 3C 1pz 0.020672 0.031962 0.014811 0.019765 0.002394 0.005862 3C 1px -0.038800 0.030027 -0.030904 -0.010474 0.005281 -0.023733 3C 1py -0.002699 -0.050868 -0.028861 0.057520 -0.000927 -0.008826 3C 2pz 0.079828 -0.000214 0.005803 -0.029765 0.001183 0.007583 3C 2px -0.063305 0.058293 -0.026077 -0.028067 -0.055171 -0.061981 3C 2py -0.009788 -0.023192 0.005446 0.022337 -0.001062 -0.012054 3C 3pz -0.001327 0.258855 -0.522449 -0.276475 0.247416 -0.231363 3C 3px 0.794591 -0.283554 1.346496 0.101784 -0.228767 1.107963 3C 3py 0.500621 -0.446708 -0.217697 -0.531524 -0.349925 -0.453313 3C 1dz2 -0.001763 0.000215 -0.002692 0.001497 0.004520 -0.000931 3C 1dxz -0.001967 0.000821 0.004523 0.004096 -0.006134 0.001530 3C 1dyz -0.006172 0.004415 -0.000249 0.003896 0.000309 -0.000221 3C 1dx2y2 0.001695 0.002903 -0.002391 -0.001485 -0.004077 -0.003461 3C 1dxy 0.004621 -0.001956 0.008227 0.000409 0.000721 0.006851 3C 2dz2 0.022522 -0.005812 0.035870 0.003988 -0.023888 0.022705 3C 2dxz -0.013505 -0.011885 -0.030305 -0.005682 0.005207 -0.034803 3C 2dyz 0.008166 0.029492 0.012494 -0.049661 0.014528 -0.007401 3C 2dx2y2 -0.035471 0.045410 0.006987 0.018566 0.015571 -0.017098 3C 2dxy 0.000581 0.015774 0.014910 -0.014208 -0.001832 0.039748 3C 1f0 -0.002283 0.001883 -0.002131 0.004032 0.003694 -0.000975 3C 1f+1 -0.002428 0.002904 0.003976 0.002653 -0.001127 0.003406 3C 1f-1 0.000287 0.001726 0.002029 -0.001802 -0.000539 0.001004 3C 1f+2 -0.001124 0.000890 0.000520 0.005485 -0.001031 -0.001687 3C 1f-2 0.001626 0.001160 -0.000472 -0.003506 0.002353 0.000988 3C 1f+3 -0.002704 -0.000514 -0.005530 -0.000457 0.005067 -0.004505 3C 1f-3 -0.000325 0.002290 0.000473 -0.005433 0.001564 -0.001821 4C 1s -0.002403 -0.019344 0.004775 0.007614 -0.006614 -0.001805 4C 2s -0.005674 -0.044348 0.010109 0.017233 -0.014360 -0.003879 4C 3s 0.008859 0.140412 -0.016010 0.002417 0.039547 -0.000447 4C 4s 0.009885 -0.139217 -0.073954 -0.338698 0.012904 0.053069 4C 5s 0.402669 -0.701602 0.679277 -1.303635 -1.024459 -0.518138 4C 1pz 0.001783 0.010733 -0.019244 -0.034534 0.009305 -0.026162 4C 1px 0.042375 0.030883 -0.003922 -0.016265 -0.001549 0.021505 4C 1py -0.037091 0.042200 0.009218 0.059054 0.044163 0.049059 4C 2pz 0.076729 0.023464 0.037429 -0.127995 -0.109190 -0.132691 4C 2px 0.103776 0.028228 -0.088411 -0.020074 -0.001802 0.173210 4C 2py -0.006100 0.068704 0.020134 0.057903 0.019735 0.113865 4C 3pz -0.447031 -1.080008 0.073033 -0.876820 0.804474 0.019192 4C 3px 0.055283 0.776998 -1.947941 0.186892 0.158013 2.018528 4C 3py -0.230465 -0.391732 -0.818730 -1.087953 0.533339 0.562379 4C 1dz2 0.004797 0.002578 0.001534 0.005659 0.003774 0.004169 4C 1dxz -0.004607 0.004322 0.003720 -0.002341 -0.006773 -0.005609 4C 1dyz -0.005441 -0.002755 -0.001098 0.004318 -0.001083 0.000733 4C 1dx2y2 -0.007397 -0.009359 0.002103 0.007516 -0.000837 0.003737 4C 1dxy -0.001810 -0.009046 -0.000401 0.003669 0.003530 -0.006115 4C 2dz2 -0.047142 0.006210 -0.002472 0.007076 0.017097 -0.022838 4C 2dxz 0.020995 0.022870 -0.025615 0.020702 0.043963 0.051764 4C 2dyz -0.025079 -0.047766 -0.015936 0.028124 0.032876 0.024359 4C 2dx2y2 0.017762 -0.052066 0.007854 -0.051338 -0.028120 0.001446 4C 2dxy -0.011584 -0.065635 0.013554 -0.004274 0.000016 0.045583 4C 1f0 -0.000684 0.006244 -0.000014 0.001959 -0.002471 0.000301 4C 1f+1 0.002487 0.006335 0.000716 0.007266 0.003461 -0.001379 4C 1f-1 0.001030 0.003318 -0.000406 -0.001655 0.000611 -0.002386 4C 1f+2 -0.001839 -0.007912 0.000609 -0.003598 0.000544 -0.000880 4C 1f-2 0.001105 -0.000701 -0.002096 -0.004092 0.001163 0.001476 4C 1f+3 -0.002793 0.000559 -0.001850 0.003621 -0.000335 0.001148 4C 1f-3 0.001731 0.007972 -0.002046 -0.000812 -0.001223 -0.002952 5C 1s 0.007962 0.017114 -0.002727 -0.007726 -0.005635 -0.007750 5C 2s 0.017330 0.039641 -0.005815 -0.017401 -0.011956 -0.016492 5C 3s -0.057354 -0.138914 0.018379 -0.001216 0.023017 0.016229 5C 4s 0.025992 0.241301 -0.020753 0.326680 0.069949 0.195218 5C 5s 0.774605 0.324190 -0.822803 1.255083 -0.829533 -1.308224 5C 1pz -0.005412 -0.032831 0.034945 -0.056238 -0.014795 0.028035 5C 1px -0.036378 0.019056 0.024432 -0.010335 0.001506 -0.038523 5C 1py 0.018790 0.022968 0.004197 -0.041997 -0.031557 -0.029169 5C 2pz 0.002759 -0.061793 0.043200 -0.072535 -0.003211 0.002478 5C 2px 0.055329 0.044415 -0.077176 0.029088 -0.168934 -0.042711 5C 2py -0.043539 0.041186 0.096678 -0.110183 -0.012960 0.026987 5C 3pz 0.103679 0.435033 0.920638 1.078479 0.462947 0.964146 5C 3px -0.750105 0.873661 -1.418923 0.696992 -0.315795 -0.579583 5C 3py -0.137973 -0.781745 -0.989208 -0.820080 -0.587444 -1.230777 5C 1dz2 -0.001345 -0.007723 -0.001668 0.009124 0.002809 -0.002626 5C 1dxz -0.004845 -0.005574 -0.000170 0.003139 -0.003077 0.004719 5C 1dyz 0.004303 -0.009546 -0.002543 0.004887 -0.001041 -0.000345 5C 1dx2y2 -0.000307 0.006779 0.001028 0.000098 0.004474 0.006464 5C 1dxy -0.007116 0.007214 0.000437 0.001882 -0.006328 -0.003409 5C 2dz2 -0.053354 -0.050761 -0.000614 -0.039588 0.025586 0.000313 5C 2dxz -0.001000 -0.030057 0.028707 -0.019795 0.006159 0.015530 5C 2dyz 0.001457 -0.064742 -0.030491 0.016179 -0.034226 -0.022818 5C 2dx2y2 0.066630 0.043715 -0.032966 0.028910 -0.052987 -0.019037 5C 2dxy 0.021371 -0.010706 -0.017474 0.015540 0.034551 -0.010989 5C 1f0 0.000338 -0.002460 0.002041 -0.000309 -0.002691 0.000438 5C 1f+1 -0.003564 -0.005891 -0.002561 0.001408 0.003850 -0.002051 5C 1f-1 0.001197 0.000725 -0.001011 0.002242 -0.001733 -0.000677 5C 1f+2 0.001173 0.001544 -0.000438 -0.004689 -0.001841 -0.001201 5C 1f-2 0.000722 0.006947 0.000690 0.002142 0.002003 -0.000235 5C 1f+3 -0.004581 -0.008435 0.000530 -0.002541 -0.001862 0.000779 5C 1f-3 0.001681 0.008967 -0.000243 0.008070 -0.002605 0.001643 6C 1s -0.001412 0.018657 0.002785 -0.006677 0.006743 0.008878 6C 2s -0.002256 0.042869 0.005988 -0.015167 0.014462 0.019021 6C 3s 0.006563 -0.148077 -0.024343 -0.005337 -0.023010 -0.016728 6C 4s 0.048021 0.229439 0.045622 0.312155 -0.115378 -0.231449 6C 5s -0.597811 0.541629 0.915126 1.380041 0.633951 1.268233 6C 1pz 0.006263 0.031590 0.037478 0.052274 -0.023913 0.029880 6C 1px -0.039019 -0.008613 0.023354 0.011854 -0.000712 -0.038932 6C 1py 0.010555 -0.028553 0.005027 0.036726 -0.037225 -0.027102 6C 2pz 0.027056 0.058078 0.044683 0.071094 -0.016074 0.009502 6C 2px 0.038067 -0.060246 -0.083608 -0.059006 -0.161473 -0.030560 6C 2py -0.057884 -0.029754 0.102299 0.105406 -0.029950 0.019798 6C 3pz -0.040299 -0.439968 0.901554 -1.001268 0.636323 1.019174 6C 3px -0.990473 -0.612042 -1.503378 -0.694335 -0.180925 -0.479769 6C 3py 0.103078 0.778247 -0.916585 0.728547 -0.718157 -1.402715 6C 1dz2 -0.001263 -0.007793 0.001945 0.008478 -0.004102 0.002254 6C 1dxz 0.002758 -0.006761 0.000122 0.003677 0.002644 -0.004735 6C 1dyz -0.007451 -0.007706 0.003073 0.005037 0.000322 -0.000829 6C 1dx2y2 0.002580 0.006307 -0.001479 -0.000525 -0.004632 -0.006012 6C 1dxy 0.008913 0.004665 -0.000235 0.002722 0.005775 0.002947 6C 2dz2 0.032021 -0.064229 -0.001515 -0.043950 -0.019271 0.001507 6C 2dxz -0.008183 -0.028209 -0.030956 -0.020083 -0.002394 -0.012667 6C 2dyz -0.023384 -0.061187 0.027008 0.021438 0.031146 0.020755 6C 2dx2y2 -0.049615 0.059474 0.036040 0.038262 0.046399 0.011370 6C 2dxy -0.025798 -0.003376 0.017038 0.007986 -0.036277 0.010390 6C 1f0 0.001005 0.002270 0.002020 -0.000284 -0.002749 0.000155 6C 1f+1 -0.001437 0.006713 -0.002393 -0.000574 0.003994 -0.002560 6C 1f-1 0.000809 -0.001030 -0.001130 -0.002506 -0.001305 -0.000704 6C 1f+2 0.000473 -0.001897 -0.000625 0.004394 -0.002629 -0.001094 6C 1f-2 -0.001590 -0.006753 0.000280 -0.001690 0.002264 -0.000252 6C 1f+3 -0.001542 0.009397 0.001095 0.002392 -0.002220 0.000599 6C 1f-3 -0.001606 -0.008758 -0.000612 -0.008435 -0.001295 0.001845 7C 1s -0.004342 -0.018789 -0.004537 0.008512 0.005338 0.000872 7C 2s -0.009828 -0.043160 -0.009556 0.019161 0.011489 0.001744 7C 3s 0.041494 0.132448 0.012240 -0.003740 -0.040188 0.004283 7C 4s -0.071547 -0.124082 0.074857 -0.336113 0.041883 -0.043948 7C 5s -0.610081 -0.518165 -0.682381 -1.106544 1.213301 0.549534 7C 1pz -0.001547 -0.009559 -0.020539 0.035855 0.004868 -0.023056 7C 1px 0.033070 -0.041926 -0.003071 0.014310 -0.003888 0.022438 7C 1py -0.050566 -0.027116 0.009605 -0.050997 0.052591 0.048054 7C 2pz 0.069362 -0.050490 0.036594 0.109077 -0.130816 -0.139539 7C 2px 0.083409 -0.055627 -0.089176 0.016106 0.001382 0.184673 7C 2py -0.031497 -0.062814 0.018879 -0.053736 0.028919 0.110238 7C 3pz -0.083243 1.137841 0.066399 0.999400 0.626051 -0.148540 7C 3px -0.157704 -0.754976 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0.014738 0.055873 -0.007818 -0.042089 33O 1px -0.017520 0.033341 0.001406 -0.001938 0.037275 -0.003986 33O 1py -0.054284 0.002620 0.037963 -0.052593 -0.030008 -0.031917 33O 2pz -0.021969 -0.022243 0.006896 0.038937 -0.019839 -0.043581 33O 2px -0.008049 0.017479 -0.011624 -0.016764 0.039779 0.035918 33O 2py -0.032886 0.013527 0.038096 -0.038205 -0.006729 -0.039963 33O 3pz 0.381334 0.146546 0.320217 0.452731 -0.173297 -0.333341 33O 3px -0.084918 -0.091943 -0.118814 -0.265578 0.287067 0.117172 33O 3py -0.137130 0.081998 0.193917 -0.094910 -0.301618 0.007129 33O 1dz2 0.001484 -0.001097 -0.000068 0.001290 0.001576 0.000051 33O 1dxz -0.000554 -0.000057 -0.000548 0.001925 0.001250 -0.001142 33O 1dyz -0.001043 -0.000829 0.000622 -0.000891 -0.000342 0.000603 33O 1dx2y2 0.001524 0.001672 0.000097 -0.000007 -0.000194 -0.000396 33O 1dxy 0.000658 0.001559 0.000726 0.001471 0.000439 -0.000861 33O 2dz2 0.006179 -0.001219 0.005040 0.005426 0.001209 -0.006263 33O 2dxz -0.013956 -0.007353 -0.015586 -0.009059 0.017219 0.020497 33O 2dyz -0.001787 -0.004240 0.009723 -0.000155 -0.003185 0.000132 33O 2dx2y2 0.003387 0.009958 0.007047 0.010788 -0.022142 -0.009818 33O 2dxy 0.008268 -0.002137 -0.002178 0.001588 0.011174 0.002421 33O 1f0 0.000449 -0.000684 -0.000589 0.000769 0.001002 0.000138 33O 1f+1 -0.001200 0.000062 -0.000358 -0.000883 0.000070 0.000856 33O 1f-1 -0.000031 -0.000599 0.000209 0.000563 -0.000265 0.000347 33O 1f+2 0.000806 0.000781 0.000817 0.000748 -0.000948 -0.001311 33O 1f-2 0.000813 0.000247 -0.000446 0.000213 0.000412 -0.000123 33O 1f+3 0.000398 0.000166 0.000009 0.000679 -0.000959 -0.000424 33O 1f-3 0.000757 -0.000317 -0.000329 0.000080 0.000215 0.000087 34O 1s 0.002153 -0.006725 0.003241 0.003229 0.000636 0.001571 34O 2s 0.006454 -0.017929 0.008841 0.008011 0.001194 0.005151 34O 3s -0.030604 0.056522 -0.028521 -0.012387 0.006442 -0.028606 34O 4s 0.097884 -0.086552 0.070325 -0.017094 -0.055600 0.097914 34O 5s -0.421049 0.360730 -0.841481 -0.462252 -0.105447 -0.677404 34O 1pz -0.052552 -0.016261 -0.012049 0.046776 -0.044126 -0.016657 34O 1px 0.015008 0.038449 -0.025926 -0.026471 -0.021616 -0.009395 34O 1py 0.011270 -0.027612 0.004535 0.041898 -0.004703 0.048264 34O 2pz -0.039394 -0.017122 -0.020573 0.039916 -0.012515 -0.023951 34O 2px 0.026590 0.011433 -0.031411 -0.038883 -0.037014 -0.010559 34O 2py 0.009477 -0.017775 -0.010974 0.022557 0.007317 0.026800 34O 3pz -0.213989 -0.029284 -0.048206 0.094335 -0.318130 -0.003215 34O 3px 0.114842 -0.322528 -0.378589 -0.512172 -0.314471 0.023258 34O 3py -0.104912 0.113262 0.265068 0.282242 0.015503 0.239710 34O 1dz2 -0.000882 -0.000356 0.000737 0.000152 -0.001311 0.000710 34O 1dxz -0.001193 0.000942 0.000931 0.001258 -0.000738 0.001676 34O 1dyz 0.000556 0.000006 0.000323 0.000089 0.000726 -0.000295 34O 1dx2y2 0.000464 -0.001390 -0.000386 0.001965 -0.001598 0.000251 34O 1dxy -0.001002 -0.001798 0.000240 -0.000064 -0.000105 0.000059 34O 2dz2 0.002929 0.010000 0.016025 0.015043 0.012043 -0.002256 34O 2dxz -0.012888 0.004910 0.000012 0.004338 -0.003112 0.001315 34O 2dyz -0.003228 -0.003473 0.006328 -0.000689 -0.000070 -0.000400 34O 2dx2y2 0.016729 -0.022614 -0.015362 -0.015023 -0.024500 -0.002973 34O 2dxy -0.014894 0.001977 0.014031 0.005016 0.000897 0.008895 34O 1f0 0.000369 -0.000246 -0.000244 -0.000049 0.000659 -0.000417 34O 1f+1 -0.000575 0.000661 0.000930 0.001465 0.000563 -0.000105 34O 1f-1 0.000418 0.000129 -0.000416 -0.000460 0.000246 -0.000351 34O 1f+2 -0.000946 0.000166 0.000215 0.000616 -0.000384 -0.000022 34O 1f-2 -0.000094 -0.000560 -0.000107 0.000154 0.000610 -0.000202 34O 1f+3 -0.000263 0.001538 0.001103 0.000135 0.001738 0.000148 34O 1f-3 0.001046 -0.000177 -0.000948 -0.000683 0.000055 -0.000133 35O 1s -0.004541 0.019853 0.005687 -0.000306 -0.001437 -0.009689 35O 2s -0.011554 0.051120 0.015417 -0.000656 -0.003473 -0.025883 35O 3s 0.024621 -0.127515 -0.049684 -0.002117 0.005025 0.074881 35O 4s -0.003771 0.089687 0.109358 0.012653 0.028716 -0.128740 35O 5s 0.593530 -1.310492 -0.985022 0.114144 -0.251264 1.694174 35O 1pz -0.013572 -0.012651 -0.022899 0.024542 0.007413 0.062324 35O 1px 0.000143 -0.039566 0.011019 0.048818 -0.032400 -0.013114 35O 1py 0.031450 -0.023805 -0.027495 -0.036326 0.038031 0.005931 35O 2pz -0.000525 -0.010176 -0.016643 0.009599 0.015222 0.056509 35O 2px 0.030503 -0.039210 0.006445 0.036668 -0.020297 0.031681 35O 2py 0.027947 -0.033798 -0.040126 -0.017795 0.012200 0.035035 35O 3pz -0.193509 0.112420 -0.066101 0.147247 -0.126158 0.079046 35O 3px -0.013148 0.212844 -0.117885 0.437181 -0.211289 0.112694 35O 3py 0.178071 0.160361 -0.099210 0.054410 0.177329 -0.057559 35O 1dz2 -0.001368 -0.001087 -0.000878 0.001905 -0.000486 0.001736 35O 1dxz -0.000921 -0.000154 -0.000106 0.000607 -0.000680 -0.000154 35O 1dyz -0.000459 0.000478 -0.000387 0.000147 0.000730 -0.000740 35O 1dx2y2 0.000191 0.000609 0.000623 0.000674 -0.002440 -0.000111 35O 1dxy 0.000003 0.001240 -0.000410 -0.001448 -0.000204 -0.001508 35O 2dz2 -0.002206 -0.013373 -0.006197 0.001219 0.004073 -0.010269 35O 2dxz -0.000492 0.000189 -0.002276 0.001258 -0.009791 0.007222 35O 2dyz -0.004176 -0.004218 -0.001084 -0.000507 -0.010160 0.002126 35O 2dx2y2 0.002801 0.009796 -0.001897 0.007248 -0.009707 0.011157 35O 2dxy 0.019213 0.005502 -0.011012 0.008464 -0.004006 0.006293 35O 1f0 0.000051 0.000162 0.000157 -0.000079 0.000411 -0.000085 35O 1f+1 -0.000914 -0.000680 0.000164 0.000222 0.000214 -0.000584 35O 1f-1 -0.000824 0.000055 0.000311 0.000476 0.000162 -0.000618 35O 1f+2 -0.000207 -0.000078 -0.000383 0.000228 -0.000675 0.000699 35O 1f-2 -0.000413 -0.000421 0.000094 0.000547 -0.000580 -0.000181 35O 1f+3 -0.000058 -0.000546 -0.000035 -0.000262 0.001150 -0.000370 35O 1f-3 -0.000864 -0.000511 0.000356 -0.001035 0.000853 -0.000515 150 151 152 153 154 155 0.29652 0.30108 0.30382 0.30662 0.31097 0.32743 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000020 -0.000237 -0.000281 0.000070 -0.000703 -0.000108 0Cu 2s 0.001393 0.000800 0.001080 -0.001174 0.002114 0.000668 0Cu 3s 0.002659 -0.001769 -0.001870 -0.001086 -0.005686 -0.000287 0Cu 4s -0.017197 -0.003364 -0.005348 0.011989 -0.006258 -0.005211 0Cu 5s -0.081742 0.009738 0.069619 -0.022398 -0.178905 0.124173 0Cu 6s -2.483131 0.332532 0.068780 1.916344 0.658057 -0.065018 0Cu 1pz 0.012703 -0.031853 0.002313 0.010936 0.005034 0.016394 0Cu 1px -0.000133 -0.004431 0.001781 0.014038 -0.000299 0.005045 0Cu 1py -0.020032 -0.020110 -0.001411 -0.023800 -0.001816 0.004194 0Cu 2pz -0.035877 0.091391 -0.006009 -0.031097 -0.013596 -0.047692 0Cu 2px 0.000080 0.012979 -0.004802 -0.040008 0.000136 -0.014583 0Cu 2py 0.057528 0.057032 0.003712 0.068282 0.006651 -0.011568 0Cu 3pz -0.011761 0.014734 -0.008752 -0.008180 -0.010943 -0.000293 0Cu 3px 0.002638 -0.000519 -0.004252 -0.009106 0.008027 -0.001136 0Cu 3py 0.007539 0.016584 0.003870 0.012534 -0.015294 -0.006725 0Cu 1dz2 -0.006189 0.023860 -0.014693 -0.029780 0.001904 0.036934 0Cu 1dxz 0.004001 -0.041697 0.041667 0.037497 -0.003048 -0.043071 0Cu 1dyz 0.027787 -0.001480 -0.005266 0.003898 -0.014057 -0.020854 0Cu 1dx2y2 0.044489 -0.003080 0.016817 -0.000238 -0.018183 -0.011600 0Cu 1dxy -0.069159 -0.034142 0.009027 0.008557 0.040647 -0.007797 0Cu 2dz2 -0.003422 0.009139 -0.004392 -0.013967 0.001031 0.018051 0Cu 2dxz 0.004385 -0.014999 0.020777 0.015457 -0.002608 -0.019070 0Cu 2dyz 0.012089 0.000058 -0.005747 -0.000123 -0.006596 -0.011917 0Cu 2dx2y2 0.015008 0.001215 0.009000 0.002475 -0.005295 -0.006414 0Cu 2dxy -0.025595 -0.016159 0.003420 0.004150 0.017300 -0.004259 0Cu 3dz2 0.002650 0.020441 -0.013629 -0.002144 0.002527 0.001297 0Cu 3dxz -0.017054 -0.039524 -0.006453 0.016777 0.012223 -0.013404 0Cu 3dyz 0.009285 -0.002876 0.029104 0.017252 0.001591 0.022169 0Cu 3dx2y2 0.043901 -0.020097 -0.004292 -0.016319 -0.025937 0.008570 0Cu 3dxy -0.059300 -0.000219 0.007823 0.000720 0.011624 0.007822 0Cu 4pz 0.211704 -0.392588 0.032308 0.237085 0.164802 0.204993 0Cu 4px 0.158488 -0.019028 0.019642 0.110410 -0.078472 0.062143 0Cu 4py -0.095185 -0.403571 -0.047815 -0.403797 0.054642 0.122835 0Cu 4dz2 0.193919 -0.281329 0.004956 0.255071 0.087161 -1.748203 0Cu 4dxz 0.536771 0.422152 -0.542174 -0.519451 -0.116659 1.195989 0Cu 4dyz -0.282955 -0.441839 -1.315067 0.105133 0.299221 -2.520777 0Cu 4dx2y2 -1.247000 0.029118 -0.391551 0.632154 0.447592 -0.099750 0Cu 4dxy 0.551170 -0.073788 -0.451496 -0.149261 -1.286131 -0.998559 0Cu 1f0 0.000971 0.000688 -0.000154 0.000214 0.000171 -0.000036 0Cu 1f+1 -0.000697 0.001848 0.000600 -0.000260 0.000196 -0.000576 0Cu 1f-1 0.000416 0.002346 0.000104 0.000340 0.000477 -0.000604 0Cu 1f+2 0.000390 -0.002200 -0.000299 0.001355 0.000136 0.000962 0Cu 1f-2 0.001259 0.000462 -0.000158 0.001673 0.000691 -0.000051 0Cu 1f+3 -0.001674 0.000333 0.000043 -0.001398 -0.000437 -0.000643 0Cu 1f-3 0.000836 0.001088 -0.000223 0.001330 0.000859 -0.000039 1Cu 1s -0.000033 0.000109 -0.000321 -0.000171 -0.000663 -0.000060 1Cu 2s -0.001405 -0.000324 0.001289 0.001423 0.001935 0.000398 1Cu 3s -0.002847 0.000886 -0.002043 0.000172 -0.005464 -0.000107 1Cu 4s 0.017534 0.001125 -0.006690 -0.012122 -0.005075 -0.003243 1Cu 5s 0.061327 0.003992 0.067959 -0.020397 -0.184163 0.114095 1Cu 6s 2.525795 -0.285413 0.017126 -1.794422 0.860580 -0.096286 1Cu 1pz 0.011747 -0.028571 0.009697 0.009003 -0.006251 -0.014875 1Cu 1px -0.000325 -0.004183 0.001155 0.013315 -0.001756 -0.004496 1Cu 1py -0.018788 -0.017584 0.005465 -0.021981 0.006646 -0.004010 1Cu 2pz -0.033022 0.081358 -0.028243 -0.025514 0.016908 0.043166 1Cu 2px 0.000708 0.012091 -0.003640 -0.037693 0.005667 0.013027 1Cu 2py 0.053671 0.049666 -0.015041 0.062498 -0.020411 0.011027 1Cu 3pz -0.011905 0.018197 0.001456 -0.007142 0.013026 -0.000163 1Cu 3px 0.002235 0.000920 0.003115 -0.010741 -0.006272 0.000255 1Cu 3py 0.008857 0.015645 -0.008542 0.016234 0.012156 0.006438 1Cu 1dz2 0.006829 -0.029859 -0.006441 0.032240 -0.003023 0.029547 1Cu 1dxz -0.005000 0.056615 0.023910 -0.041511 0.001948 -0.024303 1Cu 1dyz -0.029786 -0.000656 -0.008187 -0.004928 -0.013059 -0.014612 1Cu 1dx2y2 -0.047206 0.008595 0.014471 -0.004081 -0.017127 -0.001747 1Cu 1dxy 0.072312 0.038597 -0.004452 -0.001086 0.038552 -0.007333 1Cu 2dz2 0.003752 -0.011653 -0.001759 0.015305 -0.001580 0.014300 1Cu 2dxz -0.004968 0.023232 0.014246 -0.017990 -0.000015 -0.011578 1Cu 2dyz -0.013389 -0.001975 -0.007186 0.000072 -0.006576 -0.010796 1Cu 2dx2y2 -0.016619 0.002020 0.008642 -0.004230 -0.004657 -0.002411 1Cu 2dxy 0.027671 0.018259 -0.003390 -0.000579 0.017350 -0.005289 1Cu 3dz2 -0.002562 -0.023276 -0.005474 0.004073 0.004153 0.002332 1Cu 3dxz 0.018053 0.035736 -0.019938 -0.015302 0.010081 -0.003752 1Cu 3dyz -0.010713 0.011751 0.026585 -0.018064 0.004089 0.031050 1Cu 3dx2y2 -0.045742 0.017059 -0.009719 0.013966 -0.027701 0.013405 1Cu 3dxy 0.060016 0.003657 0.009431 -0.000667 0.007468 0.015480 1Cu 4pz 0.195367 -0.354314 0.130842 0.195298 -0.207746 -0.156098 1Cu 4px 0.154892 -0.017106 0.003259 0.110232 0.050910 -0.037020 1Cu 4py -0.083831 -0.356419 0.144264 -0.396802 0.017932 -0.104533 1Cu 4dz2 -0.193575 0.315646 -0.077909 -0.261117 0.096571 -1.176561 1Cu 4dxz -0.535797 -0.625772 -0.344792 0.534772 -0.128296 0.798237 1Cu 4dyz 0.323984 0.042297 -1.359094 0.015523 0.206016 -1.280087 1Cu 4dx2y2 1.284527 -0.149327 -0.382473 -0.525399 0.482512 -0.060821 1Cu 4dxy -0.585159 -0.110319 -0.426442 -0.034933 -1.291244 -0.529456 1Cu 1f0 0.000888 0.000692 -0.000050 0.000070 -0.000243 0.000072 1Cu 1f+1 -0.000687 0.001493 -0.001261 -0.000226 -0.000181 0.000587 1Cu 1f-1 0.000374 0.001931 -0.000818 0.000244 -0.000609 0.000738 1Cu 1f+2 0.000284 -0.001812 0.001133 0.001157 -0.000278 -0.000956 1Cu 1f-2 0.001154 0.000421 0.000174 0.001430 -0.000974 -0.000243 1Cu 1f+3 -0.001599 0.000233 -0.000291 -0.001222 0.000703 0.000653 1Cu 1f-3 0.000796 0.001093 -0.000015 0.001151 -0.001127 0.000138 2C 1s 0.003326 0.005781 0.009612 0.003755 -0.002989 0.011864 2C 2s 0.006160 0.012962 0.020930 0.008238 -0.006500 0.026129 2C 3s 0.015262 -0.023921 -0.014367 -0.007044 0.002846 -0.022897 2C 4s -0.203202 -0.103412 -0.300125 -0.125711 0.086694 -0.339812 2C 5s 0.094009 3.875626 1.868739 1.784299 -0.018981 2.594655 2C 1pz -0.004164 0.000304 -0.052353 -0.025589 0.001957 -0.059834 2C 1px -0.018203 0.002548 -0.017581 0.006530 -0.009813 -0.001240 2C 1py 0.006951 -0.021804 -0.044187 0.002387 -0.006816 -0.029782 2C 2pz 0.015056 0.086464 -0.039198 -0.006066 0.011658 -0.032269 2C 2px -0.007225 0.013258 -0.032863 0.025926 -0.083412 0.001922 2C 2py 0.011420 0.049232 -0.023515 -0.032861 -0.026372 0.007521 2C 3pz 0.141698 0.906732 -0.133371 0.934443 -0.302750 0.700034 2C 3px 0.018399 0.528390 0.652650 0.262107 0.795546 -0.934209 2C 3py -0.635858 0.510953 0.838173 -0.274384 0.129132 0.542937 2C 1dz2 -0.002773 0.003396 0.001337 -0.001066 0.004782 -0.005293 2C 1dxz 0.003234 0.000916 -0.008687 0.000711 -0.005299 0.002265 2C 1dyz -0.000141 -0.000944 0.001724 -0.001165 0.000629 0.002329 2C 1dx2y2 -0.004377 -0.001583 0.001316 -0.002791 -0.000867 0.003164 2C 1dxy 0.000906 -0.001275 -0.000134 -0.005079 -0.004349 0.004356 2C 2dz2 -0.025907 0.021738 0.051617 -0.029258 0.019103 0.029464 2C 2dxz -0.028658 0.010157 0.011706 -0.017684 -0.029682 0.045518 2C 2dyz 0.041790 -0.000170 0.024709 0.033055 -0.007099 0.027431 2C 2dx2y2 -0.003995 0.001770 -0.024784 -0.004890 -0.002405 -0.027316 2C 2dxy 0.004634 -0.007572 -0.030893 0.031457 -0.019457 0.017386 2C 1f0 -0.000804 0.001418 0.001894 -0.003137 0.000723 -0.000841 2C 1f+1 0.001258 0.000068 -0.001176 0.003777 -0.000910 0.001788 2C 1f-1 -0.002179 -0.000996 0.000522 -0.001274 0.001048 0.000868 2C 1f+2 -0.004519 0.001081 -0.000030 -0.002797 0.000559 0.000574 2C 1f-2 -0.002698 0.000213 -0.001492 -0.001652 0.000015 -0.002426 2C 1f+3 0.001711 0.000106 0.003777 -0.001729 -0.001738 0.002291 2C 1f-3 0.002558 -0.000276 -0.002790 0.003370 0.000503 -0.003325 3C 1s -0.002722 0.002404 -0.012185 -0.004339 -0.003751 -0.013314 3C 2s -0.006020 0.004475 -0.026550 -0.009554 -0.007577 -0.029527 3C 3s 0.011373 0.010689 0.021768 0.012051 -0.013380 0.033257 3C 4s 0.030921 -0.150852 0.357543 0.120312 0.211009 0.342422 3C 5s -1.095326 0.504077 -2.874599 -3.756580 -0.397812 -3.426963 3C 1pz 0.011493 0.017763 0.044767 0.008578 -0.008902 0.028249 3C 1px -0.009994 0.002100 0.017467 0.011921 0.008990 0.038324 3C 1py 0.000248 0.012543 -0.056127 0.014461 0.004246 -0.062907 3C 2pz -0.020017 -0.004706 0.026072 -0.055112 -0.020056 -0.034287 3C 2px -0.027390 -0.020403 -0.050469 -0.022620 0.035361 0.049357 3C 2py 0.069084 -0.020283 -0.020848 0.063492 0.010259 -0.020904 3C 3pz -0.011969 -0.850629 -0.792855 -0.463825 0.267345 -0.713605 3C 3px -0.470588 0.084095 0.158597 0.304004 -1.237634 -0.850874 3C 3py 0.037337 -0.543400 0.479001 1.234004 -0.278796 0.563485 3C 1dz2 -0.000272 0.005615 0.001885 -0.000178 -0.001035 0.000459 3C 1dxz 0.001850 0.003468 -0.001073 -0.001936 0.002916 0.002292 3C 1dyz 0.002001 0.001399 0.000611 -0.003656 0.003684 0.003380 3C 1dx2y2 0.004988 -0.003079 -0.005625 0.000728 0.002131 -0.002628 3C 1dxy -0.003271 0.002527 0.003972 0.004262 -0.008668 -0.002168 3C 2dz2 0.015957 0.017830 0.004159 0.000706 -0.021398 0.001631 3C 2dxz 0.001700 -0.004756 -0.032726 -0.008922 0.019962 -0.023265 3C 2dyz 0.002135 -0.057367 0.014446 -0.010316 0.007653 0.029518 3C 2dx2y2 0.020082 0.052327 0.042397 -0.004077 0.025082 0.066933 3C 2dxy -0.006127 0.001806 0.048376 0.011147 -0.031246 0.016042 3C 1f0 -0.000451 0.003626 0.001794 -0.001153 0.000889 0.001542 3C 1f+1 0.001172 0.004531 0.003590 0.000145 0.001302 0.003919 3C 1f-1 -0.000488 -0.004183 0.000627 -0.000645 0.000456 0.000749 3C 1f+2 -0.000332 0.003092 -0.001871 -0.000780 -0.001847 -0.000713 3C 1f-2 -0.000649 -0.004052 0.001297 -0.001063 -0.000534 0.000203 3C 1f+3 -0.000411 0.000537 0.000427 -0.000337 0.003282 0.000272 3C 1f-3 0.001601 -0.002701 0.001296 -0.001307 0.001335 0.001806 4C 1s 0.003620 -0.002602 -0.013835 -0.014882 -0.000020 -0.006547 4C 2s 0.007845 -0.004118 -0.031643 -0.032591 0.000472 -0.015057 4C 3s -0.021466 -0.086433 0.051370 0.049527 -0.018274 -0.002753 4C 4s 0.076641 0.751239 0.150581 0.314078 0.136280 0.221569 4C 5s 0.386345 -2.033677 0.991994 -1.173498 -0.382547 1.337284 4C 1pz 0.008804 -0.029138 -0.013583 0.051509 -0.016079 -0.006310 4C 1px -0.019359 -0.007780 0.016342 0.050072 -0.008714 -0.056827 4C 1py -0.024433 0.033817 0.012486 -0.031331 0.008403 -0.043550 4C 2pz 0.058488 0.042840 0.127031 0.140480 0.058793 0.021937 4C 2px 0.206137 -0.063890 -0.183751 0.004906 -0.283464 0.230236 4C 2py -0.059462 0.151006 0.012380 -0.212377 -0.012044 0.039560 4C 3pz -0.978526 2.647720 1.800609 0.716131 0.465257 1.263909 4C 3px 0.472507 0.074416 -1.330763 -0.459781 -1.493903 2.458236 4C 3py 0.492463 1.250182 0.291225 1.353680 -0.454917 1.657927 4C 1dz2 0.006005 -0.002186 -0.001041 -0.000252 -0.003993 -0.000292 4C 1dxz 0.001091 -0.000463 0.008600 0.001761 0.003214 0.002716 4C 1dyz -0.002200 0.003305 -0.011611 -0.000649 0.001314 -0.011489 4C 1dx2y2 0.000394 -0.001635 -0.006657 0.000058 0.001871 -0.004450 4C 1dxy -0.001162 0.000210 -0.004578 -0.001020 0.006380 -0.006382 4C 2dz2 -0.024191 -0.042650 0.013831 0.044663 0.042459 -0.076895 4C 2dxz 0.051203 -0.072686 -0.065544 -0.002035 -0.071410 0.022933 4C 2dyz -0.045553 -0.004908 -0.024629 -0.024956 0.008255 -0.029957 4C 2dx2y2 0.036774 0.075674 0.020813 -0.000897 -0.006995 0.064270 4C 2dxy 0.037617 0.028077 -0.043050 -0.032322 -0.031832 0.081570 4C 1f0 0.002404 -0.002298 -0.000137 0.003286 -0.000855 -0.001384 4C 1f+1 0.002662 -0.004261 0.000034 -0.000810 -0.002790 -0.002510 4C 1f-1 -0.000415 0.004282 0.003007 0.003059 0.001449 -0.000939 4C 1f+2 0.000411 0.001387 0.001606 0.001929 0.003266 0.000498 4C 1f-2 0.002440 0.000139 -0.003667 0.001059 -0.002562 0.004455 4C 1f+3 -0.000714 0.002247 0.000806 0.000295 0.002774 0.001871 4C 1f-3 -0.002897 -0.004598 -0.000043 0.000113 0.001559 -0.005499 5C 1s -0.007061 -0.002409 0.015724 0.005596 -0.001736 0.014688 5C 2s -0.016553 -0.005118 0.035471 0.010980 -0.003153 0.032713 5C 3s 0.094600 0.004417 -0.031699 0.045316 -0.012299 -0.000541 5C 4s -0.408776 0.168733 -0.393516 -0.574897 0.184314 -0.549118 5C 5s 0.392646 -0.338252 -0.591555 2.380436 -0.633997 -0.700072 5C 1pz 0.013185 -0.052548 -0.011843 -0.056353 0.012957 0.028319 5C 1px -0.006438 -0.005753 -0.000948 -0.015581 -0.032538 -0.009742 5C 1py -0.025161 -0.047746 -0.008421 -0.024617 0.005073 -0.017502 5C 2pz -0.150872 -0.207172 -0.005547 -0.100520 -0.078323 -0.052469 5C 2px 0.147049 -0.109081 -0.235596 -0.152175 0.324016 0.031018 5C 2py 0.103841 -0.184964 0.072577 -0.072509 0.061516 0.142979 5C 3pz -0.532704 1.154500 -0.619831 -0.828261 -0.866271 -1.549254 5C 3px 0.980307 -0.415724 -1.712574 -1.919110 2.319923 -0.365073 5C 3py 0.926399 0.547206 1.606928 2.107168 0.640368 2.586222 5C 1dz2 -0.000905 -0.003274 -0.007498 -0.000219 -0.000640 -0.004013 5C 1dxz -0.004604 0.000891 -0.001792 0.003331 -0.003532 -0.003061 5C 1dyz 0.001840 0.001154 -0.011110 0.004129 -0.004890 -0.012675 5C 1dx2y2 -0.003632 -0.002090 0.009277 0.001447 0.000504 0.002769 5C 1dxy 0.003207 -0.002547 -0.004889 -0.001177 0.004037 -0.001872 5C 2dz2 0.000419 -0.021767 0.029955 0.035526 -0.031210 0.028628 5C 2dxz 0.078435 -0.023500 0.023230 0.008538 0.043827 0.056498 5C 2dyz 0.032890 0.039821 -0.049043 0.003920 0.032648 0.002419 5C 2dx2y2 -0.042236 -0.035683 -0.079312 -0.068964 0.057464 -0.066588 5C 2dxy -0.088213 0.026927 0.021726 0.016826 -0.077151 -0.078573 5C 1f0 0.003363 -0.001054 0.001570 0.004346 -0.000736 0.005657 5C 1f+1 0.000595 -0.000632 0.005069 0.004210 -0.003085 0.003930 5C 1f-1 0.002445 0.003381 -0.000862 0.000248 0.002175 0.000231 5C 1f+2 0.001547 -0.002341 0.000670 0.000774 0.000195 0.001167 5C 1f-2 -0.003344 0.001810 0.002570 0.000879 -0.004709 -0.003427 5C 1f+3 0.000937 0.002119 0.000579 0.001930 -0.003279 0.003956 5C 1f-3 -0.001948 -0.002642 -0.001547 -0.002137 0.002442 -0.004190 6C 1s 0.006914 0.007097 0.012384 -0.006923 -0.000448 0.008264 6C 2s 0.016232 0.015772 0.028256 -0.013912 -0.000550 0.018443 6C 3s -0.094013 -0.016224 -0.030542 -0.042332 -0.003672 0.021931 6C 4s 0.411803 -0.261658 -0.225608 0.611062 0.068429 -0.436603 6C 5s -0.389622 0.070543 -0.965618 -2.393669 -0.206045 -1.041807 6C 1pz 0.012918 -0.046169 0.024557 -0.060186 -0.000895 -0.022643 6C 1px -0.004679 -0.004509 0.003153 -0.009622 0.035138 0.010056 6C 1py -0.026171 -0.043024 0.024836 -0.025386 0.003297 0.030156 6C 2pz -0.145456 -0.194515 0.067537 -0.087645 0.111628 0.101513 6C 2px 0.126284 -0.030699 0.250074 -0.224405 -0.285041 -0.163806 6C 2py 0.100461 -0.197456 -0.000841 -0.081408 -0.044248 -0.140117 6C 3pz -0.485774 1.252948 0.018209 -0.683257 0.929174 1.635853 6C 3px 0.835305 0.106106 1.632973 -2.431494 -1.913855 -0.676066 6C 3py 0.905289 0.064984 -1.417383 2.054868 -1.067536 -2.444980 6C 1dz2 0.000999 0.000522 -0.008086 0.000787 -0.001336 -0.001546 6C 1dxz 0.004418 -0.001347 -0.001186 -0.003694 -0.003123 -0.003787 6C 1dyz -0.001972 -0.004744 -0.010120 -0.004206 -0.004215 -0.012830 6C 1dx2y2 0.003578 0.005103 0.008172 -0.002259 0.000519 0.001934 6C 1dxy -0.002810 0.000892 -0.005648 0.002279 0.003623 -0.000540 6C 2dz2 -0.002714 0.027489 0.018211 -0.041941 -0.025392 0.022460 6C 2dxz -0.076331 0.030263 0.010488 -0.000503 0.046196 0.071824 6C 2dyz -0.030055 -0.053586 -0.032736 0.006316 0.032806 0.022082 6C 2dx2y2 0.046435 0.010591 -0.080044 0.083156 0.040002 -0.043505 6C 2dxy 0.083778 -0.016534 0.031182 -0.033421 -0.074931 -0.097197 6C 1f0 0.003399 -0.001258 -0.000573 0.004375 -0.000142 -0.005829 6C 1f+1 0.000804 -0.002095 -0.004070 0.004902 0.002249 -0.002632 6C 1f-1 0.002321 0.003441 -0.000351 -0.000184 -0.002472 -0.001110 6C 1f+2 0.001608 -0.002358 0.000503 0.000719 -0.000354 -0.000643 6C 1f-2 -0.003000 0.000832 -0.003042 0.002055 0.004279 0.005778 6C 1f+3 0.001097 0.002084 -0.001185 0.002384 0.002835 -0.003540 6C 1f-3 -0.002050 -0.002131 0.001968 -0.002508 -0.001854 0.002657 7C 1s -0.003773 -0.002134 -0.013693 0.015891 -0.003345 -0.011629 7C 2s -0.008182 -0.006606 -0.030718 0.034963 -0.006832 -0.026266 7C 3s 0.022970 0.099103 0.017523 -0.055244 -0.010528 0.012432 7C 4s -0.079486 -0.660854 0.394306 -0.307033 0.237515 0.316340 7C 5s -0.401871 2.206153 0.261397 1.055383 -0.615697 0.792568 7C 1pz 0.009141 -0.021171 0.029442 0.052201 0.007791 0.003521 7C 1px -0.018376 -0.014403 -0.008481 0.051329 0.001107 0.059014 7C 1py -0.024107 0.025463 -0.030635 -0.030276 -0.002780 0.026398 7C 2pz 0.056804 -0.005725 -0.114668 0.138666 -0.092708 -0.043272 7C 2px 0.208975 0.025559 0.187832 0.035189 0.259332 -0.106925 7C 2py -0.059760 0.137337 -0.097448 -0.201848 0.039326 -0.041681 7C 3pz -0.938743 1.900723 -2.593915 0.792617 -0.611578 -2.022848 7C 3px 0.475735 0.633625 1.000287 -0.322516 1.469102 -1.720236 7C 3py 0.516393 1.148930 -0.630139 1.424862 0.142067 -1.767050 7C 1dz2 -0.006145 0.001383 -0.001770 -0.000287 -0.003785 -0.000781 7C 1dxz -0.001080 0.003628 0.007372 -0.001824 0.003495 0.004680 7C 1dyz 0.002362 -0.006762 -0.009798 0.001587 0.000954 -0.012377 7C 1dx2y2 -0.000398 -0.000584 -0.006803 0.000891 0.001430 -0.004475 7C 1dxy 0.001410 -0.001318 -0.004662 0.002424 0.005574 -0.004401 7C 2dz2 0.024434 0.048569 -0.008648 -0.037181 0.041993 -0.061394 7C 2dxz -0.052609 0.039847 -0.084898 -0.005319 -0.070653 0.002123 7C 2dyz 0.043481 -0.002885 -0.023225 0.026694 -0.003304 -0.026350 7C 2dx2y2 -0.037524 -0.066066 0.045778 -0.003466 -0.000487 0.062604 7C 2dxy -0.036939 -0.046910 -0.025392 0.030942 -0.032738 0.060495 7C 1f0 0.002373 -0.002182 0.001282 0.003285 0.000288 0.001271 7C 1f+1 0.002695 -0.003952 0.001587 -0.000354 0.002949 0.003340 7C 1f-1 -0.000590 0.002808 -0.004183 0.003011 -0.002221 -0.000205 7C 1f+2 0.000426 0.000659 -0.001713 0.001452 -0.003564 -0.001733 7C 1f-2 0.002383 0.001760 0.003389 0.001300 0.001880 -0.002585 7C 1f+3 -0.000753 0.001733 -0.001683 -0.000033 -0.002808 -0.002746 7C 1f-3 -0.002955 -0.004666 0.001875 -0.000167 -0.001128 0.005136 8C 1s 0.002628 -0.006105 -0.009860 0.004436 -0.004775 -0.011808 8C 2s 0.005873 -0.012558 -0.021691 0.009847 -0.009915 -0.025871 8C 3s -0.013022 -0.003940 0.021328 -0.015199 -0.008303 0.020403 8C 4s -0.018428 0.258010 0.268026 -0.108307 0.225557 0.356238 8C 5s 1.076739 -1.295800 -2.053189 3.806961 -1.084297 -3.025847 8C 1pz 0.012638 0.002384 -0.045825 0.013197 0.004375 -0.023870 8C 1px -0.010678 -0.002789 -0.013789 0.010435 -0.011748 -0.028453 8C 1py -0.001023 0.029570 0.048361 0.010084 -0.004422 0.052760 8C 2pz -0.018574 -0.015627 -0.026263 -0.048444 0.028484 0.042565 8C 2px -0.031284 -0.000315 0.057280 -0.033829 -0.028952 -0.056193 8C 2py 0.068222 -0.011056 0.035995 0.059194 -0.021688 0.020702 8C 3pz -0.034504 -0.561445 1.012182 -0.558161 -0.114405 0.505187 8C 3px -0.398019 0.034498 -0.236613 0.533300 1.167201 1.009653 8C 3py 0.051968 -0.629135 -0.115740 1.287348 0.083056 -0.323432 8C 1dz2 0.000175 -0.004678 0.003782 -0.000200 -0.000679 -0.000995 8C 1dxz -0.001682 -0.003558 0.000328 0.002470 0.002690 0.003769 8C 1dyz -0.001796 -0.001108 0.001348 0.004237 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0.020185 -0.017690 35O 2dxy 0.016347 0.016574 0.009873 -0.016908 0.018913 -0.022217 35O 1f0 0.000343 -0.000001 0.000099 0.000350 -0.000675 0.000423 35O 1f+1 -0.001696 -0.001495 -0.000092 0.000463 -0.000905 0.001223 35O 1f-1 -0.000443 -0.000874 0.000102 -0.000041 -0.000670 0.000358 35O 1f+2 -0.000118 0.000849 0.000708 0.000221 -0.000001 -0.000153 35O 1f-2 0.000679 -0.001016 0.000057 0.000454 0.000163 -0.001162 35O 1f+3 0.000348 -0.000806 -0.000371 0.000758 0.000063 0.000213 35O 1f-3 -0.001494 -0.001327 -0.000163 0.000848 -0.001385 0.001861 156 157 158 159 160 161 0.32842 0.33808 0.33854 0.34119 0.36232 0.36766 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000168 -0.001742 0.000062 -0.000000 -0.007256 -0.000229 0Cu 2s 0.000338 0.006280 -0.000394 0.000057 0.026156 0.000005 0Cu 3s -0.001656 -0.012346 0.000149 0.000093 -0.051439 -0.003050 0Cu 4s 0.000402 -0.029656 0.003108 -0.000610 -0.122815 0.005150 0Cu 5s 0.045428 0.426536 -0.101658 -0.007406 1.834154 -0.177394 0Cu 6s -0.003214 0.187933 0.309982 -0.135004 0.518332 -0.008051 0Cu 1pz 0.000582 -0.006770 0.005862 0.022289 -0.002062 0.000138 0Cu 1px -0.000060 0.004519 0.006336 0.006214 0.010654 0.009462 0Cu 1py 0.000656 -0.011176 -0.019905 0.005821 0.007304 -0.042929 0Cu 2pz -0.001631 0.019132 -0.017055 -0.062054 0.005988 -0.000988 0Cu 2px 0.000117 -0.012218 -0.017932 -0.017213 -0.030663 -0.025601 0Cu 2py -0.002006 0.031920 0.055367 -0.016871 -0.020815 0.121532 0Cu 3pz 0.000689 0.006141 -0.000868 -0.031147 -0.000027 0.006549 0Cu 3px 0.001003 -0.010233 -0.005618 -0.009520 -0.003638 -0.021727 0Cu 3py 0.001171 0.006849 0.028097 -0.001532 -0.005063 0.040608 0Cu 1dz2 -0.008444 0.020063 -0.005770 -0.016269 -0.018316 -0.007721 0Cu 1dxz 0.037029 0.019844 -0.005277 0.022713 -0.018129 -0.005494 0Cu 1dyz 0.012396 -0.014032 0.015704 0.001820 0.005629 -0.008706 0Cu 1dx2y2 0.022421 0.019207 0.011804 0.004942 0.009296 -0.024101 0Cu 1dxy 0.002249 0.010622 -0.041254 0.003782 0.000168 0.038311 0Cu 2dz2 -0.006165 0.000758 0.000379 -0.015288 -0.000267 0.001108 0Cu 2dxz 0.017395 0.007562 -0.004790 0.023082 -0.000762 0.001230 0Cu 2dyz 0.003032 0.001103 0.009857 0.005293 0.001869 -0.008894 0Cu 2dx2y2 0.009858 -0.003277 0.013639 0.006677 -0.001948 -0.015990 0Cu 2dxy -0.002051 0.001246 -0.032209 0.002324 -0.004123 0.025524 0Cu 3dz2 0.012057 0.045828 -0.017984 0.055157 -0.058978 -0.028174 0Cu 3dxz 0.004116 0.009239 0.018035 -0.091265 -0.062640 -0.026243 0Cu 3dyz 0.017512 -0.060165 -0.016779 -0.031626 0.007771 0.038361 0Cu 3dx2y2 0.007373 0.088964 -0.057639 -0.032131 0.060096 0.035544 0Cu 3dxy 0.022755 0.019844 0.092494 -0.003246 0.034931 -0.049872 0Cu 4pz -0.007564 -0.126026 0.030856 0.684438 0.079388 -0.069084 0Cu 4px -0.024847 0.116264 0.135090 0.219707 -0.171969 0.410287 0Cu 4py -0.041795 -0.235463 -0.622871 0.046949 0.074762 -0.962337 0Cu 4dz2 0.857840 -0.546676 0.075998 -0.735140 0.898239 0.091309 0Cu 4dxz -0.583902 -0.612716 0.084874 0.639762 0.908788 0.067727 0Cu 4dyz 2.363822 0.636000 -0.225690 -1.013233 0.108007 -0.207906 0Cu 4dx2y2 0.086723 -0.897079 0.286069 0.000205 -0.890999 0.341323 0Cu 4dxy 0.848864 -0.057390 -0.496712 -0.439039 -0.264989 0.502057 0Cu 1f0 0.000022 0.000595 0.000752 0.000095 0.000225 0.000358 0Cu 1f+1 -0.000105 -0.000226 -0.000118 -0.000872 -0.000201 -0.000101 0Cu 1f-1 -0.000576 0.000401 0.001075 -0.001464 -0.000019 0.000508 0Cu 1f+2 0.000259 -0.000575 0.000881 0.001812 -0.000301 0.000144 0Cu 1f-2 0.000630 0.000942 0.001447 -0.000267 -0.000342 0.000157 0Cu 1f+3 -0.000165 -0.000074 -0.001203 -0.000631 -0.000528 -0.000291 0Cu 1f-3 -0.000242 0.000278 0.000911 -0.000256 -0.000205 -0.000065 1Cu 1s 0.000134 -0.001621 0.000568 -0.000200 -0.007135 -0.000133 1Cu 2s -0.000015 0.005958 -0.001931 0.000655 0.026051 -0.000328 1Cu 3s 0.001753 -0.011274 0.004223 -0.001532 -0.049971 -0.002349 1Cu 4s -0.003462 -0.028600 0.008114 -0.002579 -0.122784 0.006628 1Cu 5s 0.048269 0.426016 -0.061460 0.039735 1.803178 -0.197232 1Cu 6s -0.067629 0.055948 -0.370594 0.175887 0.498628 0.009752 1Cu 1pz -0.005477 0.006673 0.003381 0.023067 0.002261 -0.000683 1Cu 1px -0.002057 -0.002618 0.007258 0.005844 -0.011152 -0.009736 1Cu 1py -0.001179 0.003181 -0.021328 0.006825 -0.007458 0.041819 1Cu 2pz 0.015975 -0.019039 -0.009890 -0.064011 -0.006566 0.002517 1Cu 2px 0.005864 0.006858 -0.020283 -0.016136 0.032040 0.026304 1Cu 2py 0.003092 -0.009525 0.059223 -0.019667 0.021162 -0.117746 1Cu 3pz 0.000520 -0.004009 0.000085 -0.032701 0.000002 -0.005870 1Cu 3px 0.001608 0.008300 -0.008797 -0.009068 0.004178 0.022087 1Cu 3py 0.003636 0.002989 0.029547 -0.002408 0.005732 -0.043497 1Cu 1dz2 0.022269 0.019017 -0.001541 0.016213 -0.018260 -0.007286 1Cu 1dxz -0.050749 0.023760 -0.002588 -0.018097 -0.018252 -0.006012 1Cu 1dyz -0.022730 -0.017948 -0.009628 -0.001788 0.005881 -0.008134 1Cu 1dx2y2 -0.024697 0.015073 -0.018056 -0.002743 0.009376 -0.023583 1Cu 1dxy -0.007061 0.024784 0.034921 -0.000247 0.000171 0.035859 1Cu 2dz2 0.012652 -0.001029 -0.000275 0.014567 -0.000631 0.001138 1Cu 2dxz -0.023884 0.011586 0.001488 -0.021288 -0.001304 0.000739 1Cu 2dyz -0.009546 -0.001816 -0.009823 -0.004356 0.001919 -0.008605 1Cu 2dx2y2 -0.012207 -0.006631 -0.012097 -0.006762 -0.001284 -0.015589 1Cu 2dxy -0.001023 0.012930 0.030224 -0.000729 -0.003901 0.024406 1Cu 3dz2 -0.010270 0.054109 -0.000744 -0.050243 -0.059180 -0.027184 1Cu 3dxz -0.009690 -0.005614 -0.019544 0.092318 -0.063691 -0.025160 1Cu 3dyz -0.010017 -0.053657 0.038524 0.025677 0.008370 0.037146 1Cu 3dx2y2 0.000547 0.100283 0.023713 0.039878 0.061460 0.032824 1Cu 3dxy -0.018189 -0.013425 -0.093932 0.003563 0.035373 -0.046321 1Cu 4pz -0.074983 0.075830 0.003138 0.696841 -0.075780 0.054919 1Cu 4px -0.042894 -0.079282 0.159553 0.211374 0.158514 -0.410180 1Cu 4py -0.086028 0.004199 -0.652996 0.068601 -0.080917 0.952626 1Cu 4dz2 -1.491382 -0.569185 0.113656 0.795325 0.920588 0.089033 1Cu 4dxz 0.995509 -0.576717 0.138256 -0.784174 0.929830 0.080521 1Cu 4dyz -3.163182 0.652024 -0.041173 1.194353 0.135764 -0.212329 1Cu 4dx2y2 -0.189702 -0.939707 0.052125 -0.082296 -0.914372 0.331450 1Cu 4dxy -1.138759 0.112227 0.519717 0.457591 -0.259501 0.496450 1Cu 1f0 0.000039 -0.000316 0.000828 0.000001 -0.000213 -0.000293 1Cu 1f+1 0.000137 0.000236 -0.000211 -0.000924 0.000186 0.000111 1Cu 1f-1 -0.000289 0.000136 0.001050 -0.001423 0.000013 -0.000442 1Cu 1f+2 -0.000098 0.000675 0.000588 0.001857 0.000284 -0.000133 1Cu 1f-2 0.000592 -0.000371 0.001629 -0.000316 0.000329 -0.000140 1Cu 1f+3 0.000090 -0.000295 -0.001131 -0.000636 0.000505 0.000291 1Cu 1f-3 -0.000183 0.000068 0.000980 -0.000300 0.000203 0.000015 2C 1s 0.008290 -0.006746 -0.011107 0.012331 -0.002326 0.004752 2C 2s 0.018338 -0.012655 -0.024795 0.027514 -0.005910 0.009575 2C 3s -0.021486 -0.048905 0.044233 -0.052015 0.031345 0.014336 2C 4s -0.220373 0.560015 0.162919 -0.174797 -0.094512 -0.280822 2C 5s 2.933597 -3.259561 -0.890443 -0.240913 -1.206113 0.921763 2C 1pz -0.037342 -0.012091 0.058431 -0.075003 -0.032351 0.002761 2C 1px 0.006943 -0.012400 0.012108 -0.015013 -0.012347 -0.008579 2C 1py -0.028567 -0.001345 0.040660 -0.072799 0.006309 -0.006427 2C 2pz -0.007870 -0.032468 -0.030114 0.000598 -0.154164 0.014086 2C 2px -0.028823 -0.019760 -0.010289 0.022901 -0.071399 0.047955 2C 2py 0.013196 -0.029529 0.004799 -0.055201 0.002330 0.007915 2C 3pz 0.591902 -0.289894 -0.432591 -0.280809 -0.495004 0.077816 2C 3px 0.590117 0.200168 -0.150977 -0.548129 -0.064164 -0.429095 2C 3py 0.806027 -0.489771 -0.118785 0.762293 -0.364629 0.015692 2C 1dz2 0.002181 -0.000020 0.000760 -0.001202 0.000531 -0.001823 2C 1dxz -0.006341 -0.000720 0.000380 0.000202 -0.000607 0.003162 2C 1dyz 0.000443 0.000223 -0.000149 0.001224 0.001020 0.000291 2C 1dx2y2 0.001536 -0.001031 0.000977 0.003025 0.000670 0.000886 2C 1dxy -0.004156 -0.000993 0.000389 0.004324 0.000492 0.001574 2C 2dz2 0.040479 -0.014677 -0.024511 0.096520 0.010271 -0.018535 2C 2dxz 0.015873 -0.023651 -0.005000 0.067746 -0.000534 0.050702 2C 2dyz 0.009093 0.027412 -0.091462 0.059906 -0.015113 0.003386 2C 2dx2y2 -0.026231 0.008618 0.048309 -0.034775 0.013008 0.001914 2C 2dxy -0.008902 0.011414 -0.007299 -0.001977 -0.004827 0.038197 2C 1f0 -0.000140 -0.001257 0.001305 0.003413 0.000697 -0.002048 2C 1f+1 -0.000037 -0.000029 -0.003035 0.002618 -0.001840 0.002337 2C 1f-1 0.001887 0.003979 -0.002394 0.005407 0.000311 -0.001556 2C 1f+2 0.001950 -0.004432 0.006356 -0.001820 0.002931 0.001187 2C 1f-2 -0.000707 0.002957 0.002435 -0.000077 -0.000106 -0.000043 2C 1f+3 0.000461 -0.002457 -0.002885 0.004881 0.000396 0.002828 2C 1f-3 -0.002315 0.004475 -0.001908 -0.003430 -0.002967 -0.002180 3C 1s 0.003543 0.005577 0.013816 0.011168 -0.003150 0.001856 3C 2s 0.008396 0.010601 0.031075 0.024317 -0.005536 0.005358 3C 3s -0.027064 0.034866 -0.064315 -0.027386 -0.037580 -0.049749 3C 4s 0.020492 -0.436610 -0.163651 -0.266032 0.363602 0.232148 3C 5s 0.681385 1.750846 0.208046 1.260282 -2.791018 -1.064507 3C 1pz -0.010844 -0.007463 -0.070342 -0.030924 -0.009072 -0.007611 3C 1px -0.018698 -0.001439 -0.037508 -0.020706 -0.009246 -0.019736 3C 1py 0.020390 0.005693 0.083184 0.047373 0.067089 0.023916 3C 2pz -0.030097 0.010807 -0.051184 0.014240 -0.005549 0.077429 3C 2px 0.026507 -0.013014 -0.017926 -0.025296 0.014527 -0.217913 3C 2py -0.018360 0.017034 -0.004271 -0.042201 0.177431 -0.054999 3C 3pz 0.327930 0.459478 0.790497 -0.006017 -0.380399 0.006571 3C 3px -0.612909 0.064834 0.527280 0.424134 -0.136591 -0.006657 3C 3py -0.602489 0.150845 0.243484 -0.320839 0.274195 -0.056965 3C 1dz2 -0.002653 -0.001181 -0.001946 0.002225 -0.000885 0.004258 3C 1dxz 0.004463 -0.001911 -0.002966 -0.000823 0.000606 -0.004807 3C 1dyz 0.004520 -0.000668 -0.002727 -0.001455 -0.001650 -0.002334 3C 1dx2y2 0.003560 0.000431 0.001558 -0.001233 0.001339 -0.002886 3C 1dxy -0.005906 -0.000241 0.001260 0.002272 -0.000444 0.002187 3C 2dz2 -0.003171 -0.018196 -0.021252 0.021900 -0.007693 -0.007412 3C 2dxz 0.007903 0.007154 0.041951 0.039763 0.002865 0.015505 3C 2dyz -0.023141 0.031404 -0.049112 -0.073581 -0.028124 -0.056981 3C 2dx2y2 -0.005755 -0.034700 -0.114231 -0.030180 -0.012961 -0.029995 3C 2dxy -0.036382 -0.000382 -0.059133 -0.030673 -0.017427 0.027230 3C 1f0 -0.000937 -0.000569 -0.004914 0.000223 -0.003713 0.002176 3C 1f+1 0.001694 -0.006660 -0.004839 -0.000683 0.001444 -0.000652 3C 1f-1 0.000027 0.002446 -0.000497 -0.004908 0.001052 -0.003656 3C 1f+2 -0.000407 0.002304 -0.002304 0.001383 -0.004664 -0.005162 3C 1f-2 -0.003015 0.003868 -0.003361 -0.004415 -0.001751 0.000033 3C 1f+3 0.000005 -0.000964 0.003332 0.001933 0.001677 0.006461 3C 1f-3 -0.001443 -0.000091 -0.003941 -0.003171 0.000667 -0.002144 4C 1s -0.019181 0.004965 0.023975 -0.027504 0.023537 0.000941 4C 2s -0.042611 0.010521 0.054299 -0.062954 0.051291 0.001049 4C 3s 0.051903 0.049715 -0.091585 0.122398 -0.020586 0.047657 4C 4s 0.419123 -0.591159 -0.501057 0.438600 -0.983075 -0.354648 4C 5s -1.184673 0.728436 0.177526 0.616964 0.225307 -0.069930 4C 1pz 0.001318 0.012112 -0.043242 0.000273 -0.102981 -0.037863 4C 1px -0.017889 0.048011 -0.022459 -0.004582 -0.044714 0.078847 4C 1py 0.041305 -0.075221 0.028520 0.037400 -0.047314 0.029540 4C 2pz 0.079204 0.062780 -0.267392 0.134065 -0.259834 -0.130637 4C 2px -0.256823 0.014612 -0.066762 0.116416 -0.103046 0.127843 4C 2py 0.070858 -0.272529 0.035283 0.277148 -0.078231 0.040447 4C 3pz 2.469405 -1.399427 -0.093188 -0.431256 -1.220576 0.162431 4C 3px -1.321624 -0.930165 0.235301 0.894925 -0.012664 -0.036160 4C 3py 0.567609 -0.301382 -0.708867 -0.812258 -1.055399 -0.122742 4C 1dz2 -0.001648 0.001102 -0.005907 0.000159 -0.009600 0.004294 4C 1dxz 0.006063 -0.001015 -0.008081 0.006654 -0.008368 -0.007121 4C 1dyz -0.005765 -0.002370 0.007500 -0.006731 -0.004120 -0.000952 4C 1dx2y2 -0.004038 0.006172 0.006752 -0.015986 0.012905 -0.003752 4C 1dxy 0.001664 0.000070 0.005839 -0.011227 0.005013 -0.006958 4C 2dz2 0.005405 0.016076 0.075988 -0.081922 0.029619 0.012637 4C 2dxz -0.057196 -0.015517 0.043201 -0.002596 0.008438 -0.001548 4C 2dyz -0.015264 -0.005391 0.084047 -0.114235 0.041190 -0.020393 4C 2dx2y2 0.014364 -0.053907 -0.013207 0.008720 0.006013 -0.026047 4C 2dxy -0.039080 -0.037259 0.024798 -0.013677 0.017523 -0.016971 4C 1f0 -0.000470 0.004712 -0.001390 0.000020 -0.001764 0.003780 4C 1f+1 -0.002393 0.004937 0.000520 0.002636 -0.000077 0.001782 4C 1f-1 0.003766 0.002442 -0.004986 0.002595 -0.003426 0.000911 4C 1f+2 0.002307 -0.002342 -0.000819 -0.004796 0.000583 -0.005494 4C 1f-2 -0.003414 -0.001201 -0.003292 0.001074 -0.001190 -0.001872 4C 1f+3 0.002999 0.000355 0.000742 0.001102 0.000032 -0.002892 4C 1f-3 -0.000554 0.003611 -0.000839 -0.001167 0.001451 0.003749 5C 1s -0.015470 0.003202 -0.033286 -0.020377 0.016764 -0.004018 5C 2s -0.034457 0.006159 -0.075616 -0.046227 0.036301 -0.009846 5C 3s 0.061940 0.030324 0.133001 0.070212 0.001021 0.066933 5C 4s 0.261899 -0.363398 0.595872 0.511552 -0.835275 -0.251682 5C 5s -1.036941 -0.394881 0.308479 -0.081129 0.719805 0.413742 5C 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0.028063 0.033992 -0.020812 0.013771 6C 2dyz -0.058944 -0.015692 -0.103245 -0.060654 -0.012772 0.085681 6C 2dx2y2 -0.080952 -0.041215 -0.047999 -0.057409 0.021807 0.049671 6C 2dxy 0.014101 -0.019477 -0.063996 -0.064508 0.019032 -0.036363 6C 1f0 -0.001605 -0.002718 -0.002647 -0.002502 0.000549 0.001655 6C 1f+1 -0.003931 -0.004249 0.000064 0.000941 0.001594 -0.001847 6C 1f-1 0.002698 0.001097 -0.002843 0.001510 -0.000092 -0.001957 6C 1f+2 -0.002514 -0.001559 -0.000887 -0.004488 -0.000390 -0.000407 6C 1f-2 -0.004351 0.001641 -0.002981 0.000937 -0.001160 0.005229 6C 1f+3 -0.001618 -0.000191 0.002160 0.001784 0.001059 -0.007318 6C 1f-3 0.004356 0.000814 -0.002264 0.000409 -0.000299 0.000993 7C 1s 0.015385 -0.007124 -0.023548 0.027643 0.023496 0.001699 7C 2s 0.033946 -0.016834 -0.053122 0.063236 0.051191 0.002754 7C 3s -0.047630 0.091852 0.066953 -0.115372 -0.019961 0.043223 7C 4s -0.325217 -0.316227 0.657335 -0.489135 -0.984731 -0.358028 7C 5s 1.680205 0.551683 -0.390343 -0.653467 0.240003 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0.000231 0.000326 -0.000447 -0.000891 0.001421 0.000050 30O 1f-3 -0.001636 -0.000753 -0.000513 0.000262 0.000208 -0.000080 31O 1s -0.002817 -0.002563 -0.005152 -0.004442 -0.008719 0.010742 31O 2s -0.007779 -0.006232 -0.013009 -0.011144 -0.020595 0.025157 31O 3s 0.028260 0.008008 0.024862 0.019158 0.022018 -0.024118 31O 4s -0.068859 0.021328 0.027006 0.030898 0.121937 -0.205204 31O 5s 0.341775 0.264127 0.327831 0.337005 0.012691 0.726060 31O 1pz 0.007942 0.070132 0.087032 0.009634 0.017467 -0.039982 31O 1px -0.018353 -0.012039 -0.037611 -0.054665 -0.097346 0.064786 31O 1py 0.007329 0.009582 -0.091080 -0.087308 -0.045687 0.011959 31O 2pz 0.014846 0.060613 0.091476 0.010391 0.020097 -0.032689 31O 2px -0.007396 -0.021734 -0.033198 -0.058487 -0.067448 0.052105 31O 2py -0.013426 -0.007073 -0.095423 -0.092591 -0.047122 0.005626 31O 3pz -0.286950 0.294922 0.328886 0.348934 0.097304 0.097218 31O 3px 0.063882 -0.070650 -0.250332 -0.374041 -0.497822 0.006209 31O 3py 0.526244 -0.028785 -0.384762 -0.496923 -0.154876 -0.170217 31O 1dz2 0.000371 0.001924 0.000542 -0.001451 0.001826 0.000537 31O 1dxz 0.001449 0.002249 0.001443 0.002888 0.002398 -0.000436 31O 1dyz 0.000003 -0.000937 -0.000637 0.000571 0.000920 -0.005435 31O 1dx2y2 -0.000315 -0.000354 -0.001357 -0.001518 -0.004848 -0.003807 31O 1dxy -0.000950 -0.001571 -0.004091 -0.001772 -0.001670 0.001021 31O 2dz2 0.004025 0.001864 -0.000033 -0.005653 0.002099 0.002119 31O 2dxz 0.013568 -0.008059 -0.002175 -0.008123 0.004596 -0.013185 31O 2dyz 0.006029 -0.006561 -0.003384 -0.001976 -0.005698 -0.024378 31O 2dx2y2 -0.012372 -0.003320 0.001530 -0.001518 -0.012342 -0.004449 31O 2dxy -0.024324 0.003293 0.003543 0.013033 -0.000869 0.014620 31O 1f0 0.000632 -0.000163 -0.001120 -0.001075 0.000162 -0.001030 31O 1f+1 0.000140 0.000150 -0.000326 0.000207 -0.000393 -0.000325 31O 1f-1 -0.000330 0.000117 -0.000956 -0.000515 -0.000271 0.000006 31O 1f+2 -0.000581 -0.000511 -0.001622 -0.001172 -0.000251 -0.000064 31O 1f-2 -0.000944 0.000817 0.000645 0.000738 0.001076 0.000740 31O 1f+3 -0.000019 -0.000422 -0.000258 -0.000868 -0.001445 -0.000079 31O 1f-3 -0.001088 0.000552 -0.000822 0.000174 -0.000275 0.000169 32O 1s -0.001753 -0.005438 0.002342 -0.000212 -0.004618 0.000693 32O 2s -0.003884 -0.011563 0.005299 -0.000410 -0.010248 0.002318 32O 3s -0.001113 -0.016493 -0.000412 -0.001840 -0.002282 -0.017209 32O 4s 0.040618 0.162003 -0.051128 0.008551 0.103194 0.043214 32O 5s 0.058890 0.256341 -0.037239 0.013084 0.400404 -0.022106 32O 1pz 0.047184 -0.013603 -0.008248 -0.023072 0.003202 0.000855 32O 1px 0.020097 0.010848 0.005722 -0.008114 -0.002386 0.020694 32O 1py 0.010551 0.023974 0.014022 -0.008198 0.023112 0.025535 32O 2pz 0.107187 -0.036778 -0.011916 -0.031312 0.003846 -0.006184 32O 2px 0.041149 0.011155 0.011578 -0.010088 0.017084 0.054848 32O 2py 0.018066 0.080511 -0.004599 -0.006704 0.057413 0.061535 32O 3pz 0.156818 0.024961 0.039597 -0.154275 0.034934 0.130690 32O 3px 0.009840 -0.383045 0.060833 -0.116505 -0.060186 -0.308698 32O 3py 0.051375 0.192944 0.067056 0.036897 0.019020 0.069334 32O 1dz2 -0.002716 -0.005224 0.001131 -0.000717 -0.002033 -0.001627 32O 1dxz 0.000029 -0.004796 0.001141 0.000739 -0.001619 -0.001682 32O 1dyz -0.007225 0.001287 0.000231 0.002577 -0.000825 -0.000861 32O 1dx2y2 -0.000038 0.000355 0.000347 0.000762 0.001589 0.000764 32O 1dxy -0.002468 0.004602 -0.002443 0.001706 0.001393 0.002115 32O 2dz2 0.019112 -0.010007 0.000359 -0.007263 0.006274 0.008020 32O 2dxz -0.025426 0.014495 -0.000050 0.012831 -0.005566 0.002787 32O 2dyz 0.005724 0.001667 0.001783 -0.004624 0.003351 -0.002351 32O 2dx2y2 -0.010792 -0.004550 0.001028 0.003070 0.012976 -0.002951 32O 2dxy -0.000421 -0.020359 0.003778 -0.001023 -0.007390 0.006363 32O 1f0 0.000818 0.002650 -0.000572 0.000066 0.000861 0.000558 32O 1f+1 0.000671 -0.002482 0.000433 -0.000453 -0.000165 -0.000124 32O 1f-1 0.001748 0.002396 -0.000158 -0.000378 0.001830 0.001142 32O 1f+2 -0.000663 -0.001491 0.000393 -0.000167 -0.000801 -0.000268 32O 1f-2 -0.001470 0.003025 -0.000537 0.000853 0.000534 -0.000133 32O 1f+3 0.000156 -0.000183 -0.000238 0.000000 -0.000599 0.000097 32O 1f-3 0.000564 -0.001537 -0.000100 -0.000456 -0.000589 -0.001147 33O 1s -0.006519 -0.001238 0.005334 -0.003356 -0.006386 -0.008154 33O 2s -0.016221 -0.002319 0.013463 -0.008659 -0.014972 -0.019342 33O 3s 0.026658 -0.007103 -0.025947 0.020014 0.012890 0.020047 33O 4s 0.042932 0.056443 -0.016861 0.004157 0.103049 0.114484 33O 5s 0.593675 -0.157498 -0.399291 0.124929 0.151096 0.194999 33O 1pz 0.056275 -0.003872 -0.085019 0.075278 0.036972 -0.002651 33O 1px -0.010984 0.016365 0.033801 -0.065445 -0.104020 -0.029196 33O 1py 0.024598 -0.045382 0.035883 0.054403 0.004670 0.012174 33O 2pz 0.070071 -0.006520 -0.098666 0.079446 0.039847 0.029577 33O 2px -0.041378 0.014447 0.035481 -0.049315 -0.084101 -0.042237 33O 2py 0.030805 -0.017521 0.030104 0.063478 0.011453 0.005786 33O 3pz 0.601625 0.035086 -0.331300 0.092356 0.319227 -0.091241 33O 3px -0.391201 -0.035904 0.336907 -0.165201 -0.573563 -0.219195 33O 3py 0.118766 -0.287663 0.032401 0.074480 0.035801 -0.001896 33O 1dz2 0.000205 0.000553 -0.001614 0.000311 0.002206 -0.003285 33O 1dxz 0.003232 0.000840 -0.003111 0.002644 0.002567 0.001555 33O 1dyz 0.000560 -0.001607 0.000178 0.002834 0.001684 -0.001813 33O 1dx2y2 -0.001121 0.000757 0.001951 -0.001597 -0.004745 -0.000991 33O 1dxy 0.000101 -0.001341 -0.001584 -0.000664 -0.001466 0.000414 33O 2dz2 -0.000998 -0.001320 -0.007751 0.001019 0.012225 -0.010189 33O 2dxz -0.025882 -0.002743 0.003874 0.008448 -0.004915 -0.003515 33O 2dyz -0.006833 0.004562 0.001915 0.004912 0.008471 0.000509 33O 2dx2y2 0.013546 -0.003129 -0.001828 -0.006331 -0.005335 0.002590 33O 2dxy -0.000859 0.004801 0.000182 -0.001838 -0.007939 0.001265 33O 1f0 -0.000203 0.000114 -0.000503 0.000893 0.000154 -0.000114 33O 1f+1 -0.001289 0.000018 0.001544 -0.000451 -0.001535 -0.000367 33O 1f-1 0.000441 -0.000695 -0.000853 0.001670 -0.000126 -0.000563 33O 1f+2 0.001098 0.000403 0.000206 -0.000868 0.000685 0.001286 33O 1f-2 -0.000106 -0.000164 0.000353 -0.000879 -0.001115 0.000185 33O 1f+3 0.000324 0.000408 -0.000080 -0.000273 -0.000501 0.000072 33O 1f-3 -0.000579 -0.000292 -0.000065 -0.000029 -0.000584 -0.000323 34O 1s -0.007493 -0.003285 -0.003838 -0.003401 -0.006591 -0.011918 34O 2s -0.017842 -0.007554 -0.009788 -0.009226 -0.015767 -0.027948 34O 3s 0.016443 0.003020 0.020076 0.028352 0.020195 0.026309 34O 4s 0.123259 0.066796 0.019920 -0.048586 0.066794 0.191117 34O 5s 0.344961 0.072248 0.127882 0.493598 0.235114 -0.285378 34O 1pz 0.008878 0.031561 0.041882 -0.038029 -0.038317 -0.030909 34O 1px 0.062676 0.044516 0.098891 0.049519 0.086498 0.038093 34O 1py -0.039431 0.020650 -0.047527 -0.040024 -0.006022 -0.003166 34O 2pz 0.002147 0.013496 0.053651 -0.037151 -0.021333 -0.017260 34O 2px 0.088132 0.046943 0.096865 0.052209 0.067139 0.051199 34O 2py -0.038285 0.000100 -0.052560 -0.052987 -0.015926 -0.018511 34O 3pz 0.072602 0.193345 0.049809 -0.069413 -0.181448 -0.290138 34O 3px 0.918105 0.327208 0.308319 0.148399 0.544247 -0.041105 34O 3py -0.428555 0.111009 -0.136370 0.038422 -0.006412 0.269260 34O 1dz2 0.001490 0.002927 0.000294 0.001012 0.001154 0.000955 34O 1dxz 0.000045 0.000635 0.002247 -0.000757 0.003617 -0.001485 34O 1dyz -0.000675 -0.000656 -0.002266 -0.000807 0.000597 0.003922 34O 1dx2y2 -0.003530 -0.001569 -0.003002 -0.003015 -0.004229 -0.000727 34O 1dxy 0.001693 -0.000292 0.000708 -0.001281 -0.002827 0.004296 34O 2dz2 -0.014450 -0.008212 0.002455 -0.000727 -0.001663 0.003648 34O 2dxz -0.007968 0.002505 0.003150 0.001792 0.009312 -0.011761 34O 2dyz 0.006567 0.001093 -0.002140 0.001032 -0.003044 0.003346 34O 2dx2y2 0.026791 0.000695 -0.001466 -0.008913 -0.002158 -0.009959 34O 2dxy -0.005035 -0.002296 0.000158 -0.005350 -0.014515 0.013753 34O 1f0 -0.000121 -0.000061 -0.001055 -0.000305 -0.000116 0.000721 34O 1f+1 -0.001437 -0.000262 -0.000407 -0.000018 -0.000758 -0.000164 34O 1f-1 0.000390 0.000239 0.000335 -0.000112 0.000505 -0.000280 34O 1f+2 -0.000549 0.000058 0.000096 -0.000079 0.001125 0.000196 34O 1f-2 0.000083 -0.000112 -0.001334 -0.000672 0.000332 0.000909 34O 1f+3 -0.000726 -0.000827 0.001132 0.000867 -0.000121 -0.000644 34O 1f-3 0.001558 0.000876 0.000822 0.001050 0.001369 -0.000033 35O 1s -0.002915 0.002631 0.004764 -0.004363 -0.009424 0.007730 35O 2s -0.007508 0.006540 0.012395 -0.010832 -0.022017 0.018872 35O 3s 0.021904 -0.014065 -0.029207 0.015829 0.018329 -0.031458 35O 4s -0.030264 -0.028596 0.019528 0.048863 0.160761 -0.067740 35O 5s -0.114676 0.398053 -0.636470 0.341630 0.034990 0.032245 35O 1pz -0.027206 0.028000 -0.046946 0.052752 -0.031386 -0.005429 35O 1px -0.015490 -0.001109 -0.082684 0.092042 0.105968 -0.040433 35O 1py -0.016344 -0.029208 0.002604 0.097330 0.046158 0.002167 35O 2pz -0.004668 0.031912 -0.057112 0.058014 -0.010641 -0.012024 35O 2px -0.024012 0.009582 -0.093909 0.095683 0.092829 -0.033449 35O 2py -0.012459 0.002349 -0.007201 0.101107 0.046530 0.008709 35O 3pz -0.496763 0.044167 -0.071533 0.304044 -0.122194 0.096858 35O 3px -0.703569 0.345311 -0.451029 0.696212 0.577334 -0.008811 35O 3py -0.495080 -0.091061 -0.137190 0.509578 0.241655 0.083582 35O 1dz2 0.000577 0.001206 -0.002756 0.002892 0.002010 0.001006 35O 1dxz 0.000083 0.001762 -0.000974 -0.000649 0.002231 0.001912 35O 1dyz 0.000022 -0.001031 -0.001056 0.001979 0.000838 0.002359 35O 1dx2y2 -0.001767 -0.000324 0.000890 -0.003152 -0.004811 -0.000244 35O 1dxy -0.000781 0.001462 0.002386 -0.000202 -0.002468 0.001424 35O 2dz2 0.024262 -0.012789 0.000486 -0.011489 0.000710 0.002294 35O 2dxz -0.004063 0.004202 -0.007466 0.002810 0.009819 0.009511 35O 2dyz 0.003704 0.006659 -0.000308 0.000315 0.006051 0.001995 35O 2dx2y2 -0.029414 0.010553 -0.006191 0.011168 -0.006787 0.005377 35O 2dxy -0.025205 0.012116 -0.006035 0.013500 0.005357 0.009542 35O 1f0 0.000284 -0.000171 0.001137 -0.000871 -0.000862 -0.000300 35O 1f+1 0.001478 -0.000660 -0.000002 -0.000137 -0.000483 -0.000512 35O 1f-1 0.000284 -0.000728 -0.000445 0.000494 -0.001032 0.000005 35O 1f+2 -0.000391 0.000296 -0.000107 -0.000003 0.001110 -0.000519 35O 1f-2 -0.000298 -0.000300 -0.001075 0.001925 0.000809 0.000026 35O 1f+3 0.001060 0.000198 -0.000157 0.000561 0.000472 -0.000005 35O 1f-3 0.001998 -0.001457 0.000823 -0.001840 -0.000774 -0.000233 162 163 164 165 166 167 0.37749 0.38159 0.38447 0.38810 0.39037 0.39629 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000509 0.005146 -0.000590 -0.002113 -0.000308 0.001502 0Cu 2s 0.001749 -0.018764 0.002331 0.007156 0.000707 -0.006442 0Cu 3s -0.003763 0.036127 -0.003786 -0.015769 -0.002863 0.008920 0Cu 4s -0.007507 0.089261 -0.009461 -0.029154 0.000258 0.039254 0Cu 5s 0.116145 -0.273378 0.256755 -0.695372 -0.295692 -0.650082 0Cu 6s 0.013320 -0.973193 -0.394799 0.406476 -0.187515 -1.066215 0Cu 1pz -0.033432 0.003614 -0.000439 -0.003249 0.017904 -0.013361 0Cu 1px -0.009809 -0.000819 0.011698 0.004523 0.010382 0.003818 0Cu 1py -0.002650 0.014212 -0.000208 0.020444 -0.007320 -0.005979 0Cu 2pz 0.094132 -0.009667 0.001957 0.009371 -0.051870 0.039479 0Cu 2px 0.027534 -0.000086 -0.035386 -0.012761 -0.030421 -0.012893 0Cu 2py 0.007862 -0.041283 0.000103 -0.058540 0.021204 0.017567 0Cu 3pz 0.038550 -0.009744 -0.007544 0.000832 -0.004847 -0.004383 0Cu 3px 0.012331 0.026697 0.013658 -0.003792 0.001290 0.019591 0Cu 3py -0.001504 -0.001992 0.005688 -0.012949 0.002466 -0.000980 0Cu 1dz2 -0.013041 0.008016 0.006228 0.004350 0.002733 0.007094 0Cu 1dxz 0.017806 -0.005206 0.004093 0.005894 0.004863 0.008420 0Cu 1dyz 0.001168 0.002436 -0.001189 0.005747 0.000172 0.005653 0Cu 1dx2y2 0.003095 0.014471 -0.006260 -0.009664 -0.002144 0.003002 0Cu 1dxy 0.007294 -0.023951 -0.003179 -0.014261 -0.002607 -0.021789 0Cu 2dz2 -0.008686 -0.001139 0.001047 0.001484 0.003164 -0.001304 0Cu 2dxz 0.014925 -0.008485 -0.001559 0.002330 -0.002613 0.002798 0Cu 2dyz 0.000674 0.003674 -0.000304 0.002673 -0.001482 0.003036 0Cu 2dx2y2 0.002673 0.012004 -0.001104 -0.001816 -0.002318 0.003936 0Cu 2dxy 0.005415 -0.014243 -0.000484 -0.007487 -0.000284 -0.007315 0Cu 3dz2 0.022429 0.026474 0.001122 -0.000378 -0.018527 0.022419 0Cu 3dxz -0.051357 0.034405 0.010824 -0.005628 0.031632 -0.007685 0Cu 3dyz 0.000999 -0.018890 -0.005808 0.000217 0.009999 -0.003488 0Cu 3dx2y2 -0.008726 -0.034889 0.005418 -0.005235 0.016996 -0.002120 0Cu 3dxy -0.011604 0.028511 -0.001374 0.008620 -0.005493 -0.014757 0Cu 4pz -0.905767 0.198165 0.115342 -0.117407 0.190146 -0.110834 0Cu 4px -0.292537 -0.455797 -0.084626 0.325414 0.162744 -0.093566 0Cu 4py -0.042885 0.127153 -0.096950 0.413257 -0.088121 -0.000284 0Cu 4dz2 -0.548446 -0.758875 0.115686 0.854704 0.355526 0.102020 0Cu 4dxz 0.806009 -0.537722 0.163392 1.200311 0.304330 0.438037 0Cu 4dyz -0.250729 -0.238114 0.037140 0.124546 0.345347 -0.059411 0Cu 4dx2y2 0.243033 0.841393 -0.393305 -1.743350 -0.556558 -0.686777 0Cu 4dxy -0.256602 0.227066 -0.002817 -0.409726 -0.057249 -0.176124 0Cu 1f0 -0.000025 -0.000257 0.000012 -0.000243 0.000029 -0.000044 0Cu 1f+1 -0.000234 0.000144 -0.000056 0.000030 0.000088 0.000081 0Cu 1f-1 -0.000247 -0.000137 -0.000152 -0.000151 -0.000195 -0.000002 0Cu 1f+2 0.000283 0.000276 -0.000250 -0.000086 0.000073 0.000120 0Cu 1f-2 -0.000063 0.000017 -0.000074 -0.000148 0.000080 0.000007 0Cu 1f+3 -0.000252 0.000581 -0.000059 0.000074 -0.000011 0.000265 0Cu 1f-3 0.000034 0.000272 -0.000191 0.000099 0.000039 0.000137 1Cu 1s -0.000008 -0.005162 -0.000673 0.002241 0.000376 -0.001445 1Cu 2s -0.000076 0.019012 0.002849 -0.007604 -0.000803 0.006460 1Cu 3s -0.000238 -0.035899 -0.004004 0.016687 0.003607 -0.008107 1Cu 4s 0.001217 -0.091011 -0.013710 0.030639 -0.000915 -0.040360 1Cu 5s 0.039297 0.258813 0.407797 0.683680 0.319232 0.671804 1Cu 6s -0.075471 1.002797 -0.310258 -0.364891 0.186861 1.057538 1Cu 1pz 0.031667 0.007012 0.001562 -0.001666 0.018346 -0.013237 1Cu 1px 0.008881 0.001329 -0.010971 0.006117 0.010811 0.003574 1Cu 1py 0.000090 0.014986 0.004264 0.020350 -0.007803 -0.006346 1Cu 2pz -0.088713 -0.019040 -0.005060 0.005047 -0.052776 0.038911 1Cu 2px -0.024431 -0.006363 0.032886 -0.017566 -0.031546 -0.012240 1Cu 2py -0.000480 -0.043316 -0.011690 -0.058040 0.022431 0.018476 1Cu 3pz -0.039046 -0.015272 0.005475 -0.002464 -0.007738 -0.002994 1Cu 3px -0.015930 0.026706 -0.009693 -0.002172 0.000540 0.020188 1Cu 3py 0.002442 -0.003366 -0.008036 -0.014000 0.003871 0.000342 1Cu 1dz2 -0.011306 -0.009342 0.004273 -0.006582 -0.003365 -0.007178 1Cu 1dxz 0.016848 0.007034 0.003986 -0.007015 -0.004960 -0.008765 1Cu 1dyz 0.001440 -0.002340 -0.002379 -0.005640 0.000150 -0.005448 1Cu 1dx2y2 0.004154 -0.014781 -0.006928 0.011211 0.002913 -0.002864 1Cu 1dxy 0.002795 0.025859 0.002426 0.015936 0.002830 0.022200 1Cu 2dz2 -0.008515 0.000111 0.000844 -0.002055 -0.003264 0.001299 1Cu 2dxz 0.013509 0.010138 -0.000429 -0.001678 0.002888 -0.002597 1Cu 2dyz 0.000984 -0.003723 -0.001126 -0.002754 0.001594 -0.003030 1Cu 2dx2y2 0.004020 -0.011995 -0.002488 0.002042 0.002550 -0.003926 1Cu 2dxy 0.002808 0.015660 0.002573 0.008166 0.000215 0.007612 1Cu 3dz2 0.024278 -0.023388 -0.001644 -0.001480 0.017536 -0.023271 1Cu 3dxz -0.044307 -0.040090 0.005226 -0.001955 -0.034017 0.003558 1Cu 3dyz -0.000913 0.020203 -0.004197 0.001102 -0.009070 0.004011 1Cu 3dx2y2 -0.013065 0.033232 0.009596 0.007712 -0.015761 0.004289 1Cu 3dxy -0.007141 -0.029051 -0.005429 -0.006976 0.006840 0.016544 1Cu 4pz 0.864195 0.308483 -0.086630 -0.054371 0.219785 -0.116625 1Cu 4px 0.317692 -0.436545 0.076848 0.324889 0.174117 -0.098212 1Cu 4py 0.007767 0.143602 0.167035 0.411968 -0.100863 -0.017289 1Cu 4dz2 -0.571284 0.700397 0.041824 -0.881110 -0.356856 -0.079710 1Cu 4dxz 0.810397 0.617043 0.024228 -1.130423 -0.264570 -0.439852 1Cu 4dyz -0.244615 0.233503 0.022821 -0.159480 -0.346428 0.066148 1Cu 4dx2y2 0.223691 -0.787985 -0.169679 1.767575 0.542867 0.665900 1Cu 4dxy -0.251226 -0.237588 0.037779 0.396097 0.048117 0.174008 1Cu 1f0 0.000034 -0.000223 -0.000049 -0.000215 -0.000008 -0.000069 1Cu 1f+1 0.000192 0.000170 0.000074 0.000057 0.000085 0.000098 1Cu 1f-1 0.000319 -0.000078 0.000105 -0.000110 -0.000144 -0.000065 1Cu 1f+2 -0.000357 0.000196 0.000244 -0.000113 0.000004 0.000121 1Cu 1f-2 0.000055 0.000039 0.000062 -0.000110 0.000081 0.000003 1Cu 1f+3 0.000201 0.000580 0.000108 0.000094 0.000026 0.000272 1Cu 1f-3 -0.000082 0.000226 0.000213 0.000060 0.000013 0.000118 2C 1s 0.002212 -0.005107 -0.011909 -0.002655 -0.004846 0.005555 2C 2s 0.004952 -0.013339 -0.029472 -0.007452 -0.014629 0.016104 2C 3s -0.008066 0.092259 0.153717 0.065716 0.156815 -0.166740 2C 4s -0.043388 -0.353416 -0.415903 -0.288365 -0.779046 0.803203 2C 5s 0.336852 1.067356 -0.171881 0.269236 2.173365 -2.012190 2C 1pz -0.025663 0.072867 0.145768 0.066588 0.112697 -0.126769 2C 1px 0.029246 0.023097 0.025773 -0.003964 0.018869 -0.066580 2C 1py 0.003991 0.043163 0.086150 0.022038 0.040876 -0.055309 2C 2pz -0.128942 0.005743 0.088179 0.102511 0.065364 -0.043594 2C 2px 0.316819 0.110553 0.007670 -0.129723 -0.028405 -0.205727 2C 2py 0.073896 0.016168 0.002282 -0.047595 -0.080592 0.065844 2C 3pz 0.213727 -0.376995 -1.039936 -0.655286 -0.921931 0.823463 2C 3px -0.244737 -0.191951 -0.173893 0.472852 0.000163 0.662048 2C 3py 0.044213 -0.378719 -0.844863 -0.263768 -0.066473 0.390722 2C 1dz2 -0.003219 -0.002126 -0.001546 0.002414 0.001667 0.002085 2C 1dxz 0.004741 0.002340 -0.000583 -0.006384 -0.001883 -0.003983 2C 1dyz -0.001801 -0.001351 -0.001988 0.000892 -0.002098 0.003918 2C 1dx2y2 -0.002249 -0.002219 -0.000329 0.000609 0.001056 0.000246 2C 1dxy 0.008788 0.004178 -0.001815 -0.007934 -0.003083 -0.002167 2C 2dz2 -0.030342 -0.067563 -0.122173 -0.042809 -0.063360 0.121255 2C 2dxz 0.057827 -0.032773 -0.059249 -0.050469 -0.041015 0.017093 2C 2dyz 0.023130 -0.070760 -0.130195 -0.049196 -0.127963 0.135873 2C 2dx2y2 0.020727 0.019653 0.043418 -0.004722 0.037523 -0.047152 2C 2dxy 0.009922 -0.023516 -0.013490 -0.018296 -0.027072 0.015979 2C 1f0 0.003951 0.000328 -0.004956 -0.005146 -0.004164 0.004505 2C 1f+1 -0.002086 -0.003740 -0.002365 0.000780 -0.001992 0.002549 2C 1f-1 -0.003278 -0.011070 -0.014977 -0.004919 -0.014009 0.019204 2C 1f+2 -0.002755 0.001523 0.005776 0.002987 0.006819 -0.004855 2C 1f-2 0.004543 -0.004153 -0.007087 -0.005947 -0.008859 0.008029 2C 1f+3 0.005549 0.001663 -0.001024 -0.002152 0.000288 -0.002984 2C 1f-3 0.001411 -0.000140 -0.001166 -0.001045 -0.003555 0.001472 3C 1s -0.002668 0.003666 -0.008619 0.006607 -0.007277 0.001501 3C 2s -0.006424 0.010052 -0.023664 0.017972 -0.020778 0.000921 3C 3s 0.027464 -0.081690 0.197749 -0.142681 0.201990 0.083168 3C 4s -0.048101 0.355177 -0.828559 0.604027 -0.939701 -0.589336 3C 5s -0.405805 -1.479491 1.108539 -0.884046 2.341516 1.607480 3C 1pz 0.019098 -0.012506 0.088712 -0.032768 0.067102 0.025230 3C 1px 0.008377 -0.031378 0.046480 -0.049322 0.029645 -0.027397 3C 1py -0.023172 0.059239 -0.153244 0.111034 -0.165695 -0.046146 3C 2pz -0.003327 0.054284 0.041997 0.113179 -0.032193 0.032382 3C 2px 0.089559 -0.023544 -0.075138 -0.123164 -0.116711 -0.212075 3C 2py 0.011128 0.043680 -0.080806 0.050849 -0.125355 -0.028150 3C 3pz -0.025313 0.019307 -0.814081 0.068121 -0.546973 -0.066840 3C 3px -0.711603 -0.160375 -0.346125 0.840700 -0.161664 0.297101 3C 3py 0.127356 -0.455610 1.117563 -0.977310 1.070671 0.411101 3C 1dz2 -0.000758 0.000205 0.003185 0.004181 0.002927 0.002451 3C 1dxz 0.001490 0.001443 -0.001773 -0.004711 -0.001866 -0.003997 3C 1dyz 0.002073 -0.000092 0.001721 -0.004930 0.002145 0.000050 3C 1dx2y2 0.002700 0.002448 0.000113 -0.004531 -0.001081 -0.002594 3C 1dxy -0.004262 -0.001947 0.002839 0.004402 0.002953 0.003355 3C 2dz2 -0.016923 -0.011472 0.034100 -0.018298 0.048445 -0.004607 3C 2dxz 0.021123 0.031363 -0.060100 0.039655 -0.049712 -0.017815 3C 2dyz 0.047859 -0.059815 0.120876 -0.120870 0.139016 0.039746 3C 2dx2y2 0.055987 -0.026118 0.124304 -0.085600 0.124145 0.021043 3C 2dxy -0.048465 -0.045222 0.110169 -0.035025 0.104781 0.047647 3C 1f0 0.000683 -0.004255 0.011378 -0.005296 0.013415 0.005977 3C 1f+1 -0.000775 0.000787 -0.004334 0.000873 -0.003405 -0.005081 3C 1f-1 0.001193 0.000230 -0.002415 -0.000890 -0.003580 -0.002477 3C 1f+2 0.003906 -0.006562 0.015070 -0.012347 0.017074 0.005903 3C 1f-2 -0.000371 -0.003825 0.009454 -0.004188 0.009031 0.004995 3C 1f+3 0.000304 0.004931 -0.010151 0.010632 -0.010327 -0.001669 3C 1f-3 0.003058 -0.000655 0.003307 -0.002154 0.003289 0.000763 4C 1s 0.000429 0.010303 0.029839 0.005832 0.011092 -0.010082 4C 2s 0.000891 0.023641 0.067571 0.012970 0.025195 -0.022904 4C 3s 0.002096 -0.095808 -0.201630 -0.034245 -0.111434 0.098446 4C 4s -0.034793 0.166777 0.012308 -0.033981 0.234299 -0.138810 4C 5s 0.127659 0.959120 2.220535 1.002119 1.028929 -1.479169 4C 1pz -0.067783 0.050566 0.090275 0.078507 0.090961 -0.115755 4C 1px 0.159152 0.045004 0.019060 -0.049959 -0.011045 -0.080941 4C 1py 0.015433 0.044413 0.036943 0.023751 0.078921 -0.100209 4C 2pz -0.083683 -0.070208 0.001617 0.001537 -0.061058 -0.076915 4C 2px 0.218519 0.321314 0.076070 0.097832 0.037890 0.268305 4C 2py 0.019222 0.010294 -0.074175 -0.019713 0.092424 0.048473 4C 3pz 0.558651 -0.129659 -0.844890 -0.099441 0.352151 -0.082209 4C 3px -0.854329 0.703277 -0.219555 -1.138734 -0.248939 0.189598 4C 3py 0.024209 0.432705 -0.170288 -0.178076 -0.372476 0.026749 4C 1dz2 0.008829 0.004788 0.003040 -0.001567 -0.000451 -0.011227 4C 1dxz -0.017676 0.002407 -0.000972 0.016127 0.006870 0.006956 4C 1dyz -0.000884 0.003596 0.009106 0.000977 0.005249 -0.006209 4C 1dx2y2 0.001598 -0.003791 0.005031 -0.003831 -0.004651 0.007128 4C 1dxy -0.014901 -0.000428 0.006523 0.008249 0.004284 0.011175 4C 2dz2 0.036740 0.043913 0.073075 0.003896 0.069887 -0.148268 4C 2dxz -0.070172 0.061880 0.025830 0.087902 0.062446 0.045903 4C 2dyz -0.017863 0.068039 0.142005 0.051856 0.142597 -0.160222 4C 2dx2y2 -0.006076 -0.007127 0.030152 -0.015531 -0.033804 0.079620 4C 2dxy -0.015496 0.074685 0.064308 0.032071 0.047383 0.049483 4C 1f0 0.002276 -0.002703 -0.004031 0.002421 -0.002478 0.002907 4C 1f+1 -0.002748 -0.001380 -0.008575 -0.001099 -0.004359 0.003629 4C 1f-1 0.001125 -0.008765 -0.012346 -0.005141 -0.010624 0.007269 4C 1f+2 -0.000585 0.002096 0.010360 -0.002608 0.003837 -0.010444 4C 1f-2 -0.002009 0.003829 -0.002894 -0.001146 -0.003014 0.008064 4C 1f+3 -0.000598 -0.002696 -0.002357 -0.006108 -0.002785 -0.003319 4C 1f-3 0.000280 -0.006157 -0.006822 -0.002968 -0.004404 -0.005651 5C 1s 0.004567 -0.009855 0.033171 -0.013537 0.014137 0.002513 5C 2s 0.010285 -0.022292 0.074866 -0.030429 0.032247 0.005612 5C 3s -0.024291 0.080765 -0.210222 0.111939 -0.134589 -0.033236 5C 4s -0.046621 -0.070516 -0.102902 -0.145527 0.203163 0.113579 5C 5s 0.117071 -0.650592 2.073665 -1.831451 1.753190 0.049838 5C 1pz -0.026263 -0.029200 0.053382 -0.047029 0.099746 0.058721 5C 1px 0.092654 -0.001837 -0.009449 -0.100167 0.027196 -0.037595 5C 1py -0.006340 0.040395 -0.098029 0.081346 -0.160630 -0.035151 5C 2pz -0.092459 -0.120278 -0.086042 -0.071377 -0.072792 -0.027019 5C 2px 0.207288 0.277872 -0.055008 0.062774 0.095249 0.274082 5C 2py 0.030192 0.007029 0.026338 0.023554 0.002092 0.102934 5C 3pz -0.257124 -0.395798 -0.209752 0.758152 0.161986 -0.399006 5C 3px -0.018672 0.878559 -0.034911 -0.843335 0.115127 0.187174 5C 3py 0.541576 0.724344 0.803467 -0.515020 0.106995 -0.049672 5C 1dz2 0.002036 -0.002075 -0.008313 -0.007987 -0.000589 -0.004722 5C 1dxz -0.005379 -0.002500 0.000475 0.001796 0.008806 0.005966 5C 1dyz -0.006829 0.003885 -0.007248 0.009620 -0.001689 0.004030 5C 1dx2y2 -0.006389 0.003551 0.004769 0.013065 -0.006831 0.008636 5C 1dxy 0.008918 -0.000468 -0.006857 -0.006728 -0.011375 -0.011425 5C 2dz2 -0.002596 -0.006997 -0.082016 0.013911 -0.039634 -0.038671 5C 2dxz 0.000239 0.010557 0.023821 -0.022050 0.085545 0.063594 5C 2dyz -0.016718 0.109366 -0.145223 0.136432 -0.130096 -0.010064 5C 2dx2y2 -0.013878 0.056288 -0.059214 0.099435 -0.095591 0.011070 5C 2dxy -0.021137 -0.035521 -0.109545 0.014095 -0.153817 -0.148663 5C 1f0 0.002717 0.001590 0.007029 -0.001338 0.009583 0.007785 5C 1f+1 -0.001275 -0.002251 -0.003380 -0.002402 -0.002589 -0.005481 5C 1f-1 -0.000556 0.002627 0.002628 -0.000222 0.002349 0.002304 5C 1f+2 -0.001328 -0.003058 0.008536 -0.009566 0.006815 0.001499 5C 1f-2 0.001597 -0.009795 0.009932 -0.008722 0.005036 -0.004412 5C 1f+3 -0.003222 0.003686 -0.011167 0.002463 -0.009587 -0.006206 5C 1f-3 -0.001318 -0.000977 0.008317 -0.005394 0.004032 0.002059 6C 1s 0.003144 0.006274 0.034950 0.008207 -0.016022 -0.003888 6C 2s 0.007108 0.014229 0.078874 0.018447 -0.036421 -0.008630 6C 3s -0.015533 -0.059967 -0.225654 -0.075825 0.145175 0.040375 6C 4s -0.040326 0.094051 -0.078789 0.146287 -0.189923 -0.096162 6C 5s 0.041265 0.378603 2.287080 1.497204 -1.907206 -0.122543 6C 1pz 0.027507 -0.020921 -0.055945 -0.037523 0.103207 0.061007 6C 1px -0.089306 -0.005862 -0.009273 -0.101112 0.022638 -0.041100 6C 1py 0.004051 0.028740 0.104536 0.067499 -0.165969 -0.038594 6C 2pz 0.112415 -0.120992 0.057439 -0.074647 -0.073971 -0.031471 6C 2px -0.244491 0.255093 0.098845 0.046192 0.082006 0.274819 6C 2py -0.028396 0.010196 -0.019597 0.026751 0.000369 0.106697 6C 3pz 0.224237 -0.413317 0.280932 0.746960 0.148657 -0.427481 6C 3px -0.035731 0.811952 0.015015 -0.861799 0.110218 0.211881 6C 3py -0.586678 0.800569 -0.789003 -0.461586 0.155633 -0.002235 6C 1dz2 0.001450 0.002866 -0.006608 0.009099 0.001108 0.005068 6C 1dxz -0.005167 0.002039 -0.000133 -0.001817 -0.009039 -0.006211 6C 1dyz -0.005890 -0.003263 -0.009164 -0.008738 0.001691 -0.004318 6C 1dx2y2 -0.005822 -0.004141 0.002401 -0.013951 0.006275 -0.009132 6C 1dxy 0.008017 0.001859 -0.004751 0.007534 0.012023 0.011792 6C 2dz2 -0.005280 0.014182 -0.078760 0.001369 0.044741 0.042391 6C 2dxz 0.002942 -0.015714 0.020067 0.019318 -0.085990 -0.065473 6C 2dyz -0.002908 -0.092778 -0.169400 -0.108398 0.139325 0.015894 6C 2dx2y2 -0.006821 -0.047954 -0.075337 -0.090422 0.098738 -0.009101 6C 2dxy -0.029292 0.044085 -0.094674 0.000772 0.157917 0.158502 6C 1f0 -0.003097 0.002203 -0.006322 -0.000401 0.009868 0.008343 6C 1f+1 0.001824 -0.002364 0.002495 -0.002888 -0.002662 -0.005632 6C 1f-1 0.000149 0.002926 -0.002133 0.000142 0.002507 0.002387 6C 1f+2 0.001874 -0.001900 -0.009761 -0.007920 0.007342 0.001840 6C 1f-2 -0.000330 -0.008907 -0.012072 -0.006894 0.005624 -0.004202 6C 1f+3 0.003090 0.002795 0.011274 0.000562 -0.010122 -0.006640 6C 1f-3 0.001523 -0.000148 -0.008802 -0.003766 0.004479 0.002254 7C 1s 0.002826 -0.013614 0.026826 -0.009482 -0.012052 0.010656 7C 2s 0.006334 -0.031137 0.060754 -0.021245 -0.027323 0.024181 7C 3s -0.016701 0.118118 -0.178200 0.062585 0.117804 -0.099025 7C 4s -0.014774 -0.169829 -0.008782 0.004314 -0.237539 0.110857 7C 5s 0.415102 -1.227100 1.895573 -1.240039 -1.130727 1.490910 7C 1pz 0.056481 0.069131 -0.068184 0.091636 0.092874 -0.120873 7C 1px -0.160289 0.026841 -0.027772 -0.056498 -0.015254 -0.079066 7C 1py -0.023371 0.045327 -0.026981 0.024884 0.076290 -0.103402 7C 2pz 0.098403 -0.056718 -0.011302 0.019218 -0.050065 -0.071931 7C 2px 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0.002343 33O 2s -0.024989 -0.003883 -0.006554 -0.003075 -0.003389 0.005384 33O 3s 0.026797 0.027884 0.023903 0.007036 0.010710 -0.001559 33O 4s 0.168682 -0.105396 -0.026729 0.012431 -0.030320 -0.002328 33O 5s -0.308538 0.283453 -0.135287 -0.219951 0.143555 -0.790006 33O 1pz 0.044069 -0.019376 0.062240 0.072111 0.028204 0.021656 33O 1px -0.071516 -0.007046 -0.043094 -0.036114 -0.013090 -0.009874 33O 1py 0.014709 -0.040913 0.011012 0.021876 0.014952 0.012232 33O 2pz 0.056593 -0.007527 0.063086 0.036061 0.031065 0.004955 33O 2px -0.073368 0.010466 -0.027564 -0.009589 0.006311 0.018656 33O 2py 0.027806 -0.026044 0.010242 0.017876 0.006886 0.013847 33O 3pz -0.162506 -0.386430 -0.078761 0.311402 0.077391 -0.251785 33O 3px -0.090591 0.112707 0.028948 -0.047470 -0.188457 0.428322 33O 3py -0.209203 -0.206373 0.008446 0.105924 0.051389 0.010482 33O 1dz2 -0.003452 0.002412 -0.000869 0.001153 0.001762 -0.003192 33O 1dxz 0.002991 -0.003052 0.000701 -0.000585 -0.000265 -0.001631 33O 1dyz -0.003485 0.000808 -0.000218 -0.000184 0.000832 -0.002809 33O 1dx2y2 0.000976 0.000560 0.000435 -0.001042 -0.001911 0.004151 33O 1dxy -0.000515 0.000066 0.000508 -0.001251 -0.002065 0.002267 33O 2dz2 -0.008276 0.005972 -0.003554 -0.000908 -0.001768 -0.012300 33O 2dxz 0.017374 0.004228 0.013798 0.008799 -0.003112 0.024360 33O 2dyz -0.017090 0.005076 -0.008382 -0.010206 0.001788 -0.018884 33O 2dx2y2 -0.000556 -0.008873 -0.007073 -0.004382 -0.001431 -0.014870 33O 2dxy 0.005718 0.001257 -0.000947 0.001429 -0.001622 0.003729 33O 1f0 -0.000068 0.000138 0.000387 0.000007 0.000557 -0.000090 33O 1f+1 -0.000153 0.000244 0.000688 0.000084 -0.000313 0.002517 33O 1f-1 -0.000951 0.000339 0.000193 -0.000197 0.000272 -0.000796 33O 1f+2 0.000198 -0.000771 -0.000793 -0.000662 0.000381 -0.001418 33O 1f-2 0.000283 -0.000428 0.000605 0.000044 -0.000182 0.001420 33O 1f+3 -0.000091 -0.000510 -0.000180 -0.000254 -0.000019 -0.000517 33O 1f-3 -0.000101 -0.000012 0.000170 0.000338 -0.000162 0.000421 34O 1s 0.007808 0.000530 -0.003088 0.002061 -0.001841 -0.000576 34O 2s 0.018935 0.002260 -0.007946 0.005417 -0.004760 -0.000978 34O 3s -0.027061 -0.020406 0.019230 -0.014712 0.010687 -0.006737 34O 4s -0.072824 0.075108 0.019833 0.009237 -0.041912 -0.000598 34O 5s -0.352324 0.032184 -0.237991 0.009156 0.650753 0.718992 34O 1pz 0.010968 0.003220 0.009097 -0.025469 -0.025906 -0.007677 34O 1px -0.028212 -0.012059 0.078337 -0.080084 -0.007470 -0.061971 34O 1py 0.014869 -0.035031 -0.022419 0.049370 0.004862 0.002977 34O 2pz 0.020742 -0.011408 0.012779 -0.017453 -0.022797 -0.028985 34O 2px -0.047656 -0.000882 0.079221 -0.040710 0.007485 -0.026948 34O 2py 0.033439 -0.017654 -0.030629 0.045193 0.001473 -0.006004 34O 3pz 0.030632 0.111071 -0.011793 -0.120658 -0.106589 0.036442 34O 3px -0.123697 0.339894 -0.080045 -0.309707 0.334277 0.394691 34O 3py -0.153974 -0.299228 0.066343 0.179534 0.018865 -0.001018 34O 1dz2 -0.002189 0.001673 0.000546 -0.000310 0.000285 0.001576 34O 1dxz 0.001492 -0.000839 -0.001033 -0.002697 0.003017 0.001084 34O 1dyz -0.001442 0.000595 -0.000197 -0.000652 -0.000697 -0.000101 34O 1dx2y2 0.000293 -0.002926 -0.000383 0.000730 -0.002608 -0.003153 34O 1dxy -0.001564 0.000757 0.003126 0.002009 -0.004747 -0.001421 34O 2dz2 -0.003028 -0.003688 0.009008 -0.003697 -0.014214 -0.014121 34O 2dxz 0.003468 -0.006246 -0.001465 -0.000082 0.003342 0.001024 34O 2dyz -0.001740 0.002021 0.008929 -0.006606 -0.009820 -0.010236 34O 2dx2y2 -0.007550 0.009377 -0.013623 0.003992 0.010479 0.026635 34O 2dxy -0.005533 -0.003915 0.010457 -0.004151 -0.016972 -0.013601 34O 1f0 -0.000147 0.000169 0.000070 -0.000162 -0.000421 -0.000392 34O 1f+1 0.000485 -0.000375 0.000693 0.000006 -0.001177 -0.001718 34O 1f-1 -0.000453 -0.000066 -0.000274 -0.000215 0.000363 0.000860 34O 1f+2 -0.000225 0.000206 -0.000455 -0.000020 0.000612 0.000115 34O 1f-2 -0.000612 0.000092 0.000258 0.000023 -0.000716 -0.000272 34O 1f+3 0.000750 -0.001196 0.000576 -0.000486 -0.000293 -0.001268 34O 1f-3 -0.000444 0.000443 -0.000691 0.000041 0.002068 0.001411 35O 1s 0.008415 0.001886 -0.001112 0.001397 -0.000721 0.004083 35O 2s 0.019741 0.005594 -0.003447 0.003305 -0.001790 0.011217 35O 3s -0.017802 -0.027898 0.018185 -0.004712 0.002438 -0.040593 35O 4s -0.148586 0.044818 -0.037256 -0.041563 -0.030139 0.075251 35O 5s 0.310997 0.397094 -0.146251 0.437831 0.528607 0.122557 35O 1pz -0.002874 0.017693 0.016116 -0.034639 -0.012746 -0.017582 35O 1px -0.062634 0.005855 0.051849 -0.029253 -0.018799 -0.061728 35O 1py -0.039557 0.023967 0.031734 -0.060733 -0.012684 -0.017372 35O 2pz -0.010046 0.010272 0.020729 -0.024904 0.003848 -0.021651 35O 2px -0.061883 0.025603 0.042406 -0.002767 0.002236 -0.015598 35O 2py -0.053919 0.022077 0.031443 -0.036166 -0.014817 -0.001965 35O 3pz 0.151443 0.180224 -0.038391 -0.182853 -0.177379 0.111479 35O 3px -0.205753 0.594987 -0.079908 0.075008 0.178265 0.204084 35O 3py 0.117063 0.381003 -0.054982 -0.122425 0.082760 0.179637 35O 1dz2 0.000077 0.001364 0.000380 0.000972 0.000790 0.000499 35O 1dxz 0.002821 0.002970 -0.001183 0.002553 0.002802 -0.002822 35O 1dyz 0.004418 0.001523 -0.000259 0.002633 0.001689 -0.000658 35O 1dx2y2 -0.000239 -0.003558 -0.000029 -0.000054 -0.002631 0.000917 35O 1dxy 0.001912 -0.000660 0.000090 0.000390 0.000425 -0.001654 35O 2dz2 -0.002876 -0.013662 0.007308 -0.001587 -0.007350 -0.017444 35O 2dxz 0.011807 0.005169 0.000022 0.008654 0.002414 -0.000111 35O 2dyz 0.013151 0.005673 -0.006584 0.016931 0.012286 0.001867 35O 2dx2y2 -0.004243 0.014773 -0.006885 0.005310 0.003138 0.015272 35O 2dxy 0.015926 0.019715 -0.009489 0.014868 0.015307 0.016537 35O 1f0 0.000062 -0.000850 0.000243 -0.001147 -0.000400 0.000238 35O 1f+1 0.000543 -0.001259 0.000432 -0.000419 -0.000231 -0.001390 35O 1f-1 0.000481 -0.001017 0.000621 -0.000227 -0.000186 -0.000555 35O 1f+2 -0.000255 0.000215 -0.000340 0.000138 0.000560 -0.000095 35O 1f-2 0.000479 0.000817 -0.000201 0.001206 0.001081 -0.000110 35O 1f+3 0.000443 0.000130 0.000005 0.000596 0.000219 -0.000280 35O 1f-3 0.000114 -0.002196 0.000691 -0.001071 -0.001470 -0.001462 168 169 170 171 172 173 0.39777 0.40455 0.41125 0.41186 0.41289 0.41439 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000664 0.000360 0.000011 -0.000289 0.000147 -0.000033 0Cu 2s 0.001189 0.002629 0.000465 0.000551 -0.000843 -0.000344 0Cu 3s -0.006807 0.009348 0.000937 -0.002895 0.000496 -0.001039 0Cu 4s 0.001968 -0.038856 -0.006155 0.001421 0.005854 0.004098 0Cu 5s -0.006438 1.000342 -0.031480 -0.071574 0.247281 -0.040900 0Cu 6s 0.019186 -0.613894 0.061946 -0.141150 -0.327769 -0.033169 0Cu 1pz 0.002107 -0.002340 0.008282 0.009333 0.004954 -0.006175 0Cu 1px -0.001922 0.003814 0.000309 0.006353 -0.005164 -0.004633 0Cu 1py -0.002438 0.002527 0.009845 -0.009269 0.009093 0.000762 0Cu 2pz -0.006169 0.007088 -0.025108 -0.028054 -0.014355 0.018185 0Cu 2px 0.005102 -0.012135 -0.000837 -0.018741 0.012774 0.012948 0Cu 2py 0.006678 -0.007619 -0.029587 0.027935 -0.026555 -0.002383 0Cu 3pz 0.000130 -0.002312 0.007146 0.005043 -0.002057 -0.001628 0Cu 3px 0.005971 0.010430 -0.000896 0.000380 0.025402 0.006645 0Cu 3py 0.005312 0.002834 0.005128 -0.006891 0.000379 0.002019 0Cu 1dz2 -0.007496 -0.003284 -0.006536 0.006813 0.022722 -0.002038 0Cu 1dxz -0.007700 -0.003257 0.003345 -0.009338 0.002337 0.007064 0Cu 1dyz -0.002901 0.001291 0.006274 -0.000668 0.002491 -0.019624 0Cu 1dx2y2 0.003676 0.001604 0.004860 -0.005195 0.027362 0.011361 0Cu 1dxy -0.002493 -0.002161 -0.009057 -0.005349 -0.005951 -0.006913 0Cu 2dz2 -0.004766 -0.001351 -0.002589 0.004082 0.005410 -0.001189 0Cu 2dxz -0.007288 -0.001287 0.001750 -0.004425 -0.006307 0.001835 0Cu 2dyz -0.000235 0.000524 0.002930 -0.000635 0.002524 -0.005622 0Cu 2dx2y2 0.002475 0.001182 0.002682 -0.004057 0.016670 0.009390 0Cu 2dxy -0.000954 -0.001935 -0.004163 -0.001646 -0.006341 -0.001907 0Cu 3dz2 0.003869 -0.002395 0.002517 -0.004079 0.029013 0.009879 0Cu 3dxz 0.026803 -0.006086 -0.004974 -0.006220 0.045989 0.017030 0Cu 3dyz -0.014951 0.002101 0.002273 0.001548 -0.021038 -0.001682 0Cu 3dx2y2 -0.012409 0.003771 -0.004607 0.010560 -0.032479 -0.027833 0Cu 3dxy -0.005981 0.005759 -0.005420 0.001412 0.016612 -0.002459 0Cu 4pz 0.030227 0.021343 0.079901 0.135033 0.105303 0.010093 0Cu 4px -0.106294 -0.190159 0.041862 0.123342 -0.399044 -0.099712 0Cu 4py -0.130125 -0.076108 0.170265 -0.073884 -0.020504 -0.041363 0Cu 4dz2 0.139688 0.334421 0.066465 -0.062126 -0.515896 0.239462 0Cu 4dxz 0.205086 0.584389 0.191555 0.195369 0.385839 -0.448744 0Cu 4dyz 0.053227 0.063126 0.126517 0.168528 -0.114508 0.283534 0Cu 4dx2y2 -0.055343 -0.699260 -0.032946 0.151807 -0.711884 -0.290665 0Cu 4dxy 0.008605 -0.016689 0.264949 -0.122091 -0.218923 0.097707 0Cu 1f0 -0.000372 -0.000180 0.000293 -0.000112 -0.000590 -0.000260 0Cu 1f+1 0.000253 -0.000059 0.000197 0.000086 0.000041 -0.000528 0Cu 1f-1 -0.000505 -0.000340 0.000608 0.000192 -0.001042 0.000362 0Cu 1f+2 -0.000195 -0.000150 -0.000193 -0.000367 -0.000360 -0.000120 0Cu 1f-2 0.000114 -0.000242 0.000303 -0.000221 -0.000619 -0.000714 0Cu 1f+3 0.000100 -0.000031 -0.000087 0.000282 0.000529 0.000287 0Cu 1f-3 -0.000385 -0.000018 0.000125 -0.000191 -0.000038 0.000216 1Cu 1s -0.000684 0.000419 -0.000060 0.000244 0.000150 -0.000000 1Cu 2s 0.001398 0.002415 -0.000344 -0.000342 -0.000962 -0.000512 1Cu 3s -0.006708 0.009760 -0.001391 0.002647 0.000336 -0.000897 1Cu 4s 0.000151 -0.037769 0.005936 -0.002577 0.007318 0.005332 1Cu 5s 0.060164 0.983463 -0.065369 0.035117 0.266697 -0.024972 1Cu 6s 0.055576 -0.640782 0.015993 0.183067 -0.316487 -0.040166 1Cu 1pz -0.003116 0.002119 0.009421 0.010564 -0.001164 0.006080 1Cu 1px 0.002875 -0.004365 -0.001096 0.005283 0.006588 0.004903 1Cu 1py 0.001989 -0.002824 0.012794 -0.007782 -0.007900 -0.000724 1Cu 2pz 0.009091 -0.006399 -0.028248 -0.031423 0.002936 -0.017795 1Cu 2px -0.007911 0.013739 0.002669 -0.015940 -0.016988 -0.013714 1Cu 2py -0.005320 0.008455 -0.038000 0.023503 0.022896 0.002324 1Cu 3pz 0.000086 0.002004 0.005724 0.003285 0.004514 0.000834 1Cu 3px -0.005563 -0.010397 0.005657 0.004340 -0.024891 -0.006695 1Cu 3py -0.005644 -0.002586 0.004031 -0.006352 0.000420 -0.002570 1Cu 1dz2 -0.008405 -0.002922 0.000452 -0.011495 0.022383 -0.003205 1Cu 1dxz -0.008976 -0.002639 -0.003985 0.008915 0.002900 0.006641 1Cu 1dyz -0.003714 0.001397 -0.007372 0.000405 0.002128 -0.022337 1Cu 1dx2y2 0.004496 0.001617 -0.011624 0.000133 0.026385 0.011347 1Cu 1dxy -0.001070 -0.002491 0.010405 0.006255 -0.000886 -0.007405 1Cu 2dz2 -0.005206 -0.001178 0.000766 -0.005470 0.005459 -0.001949 1Cu 2dxz -0.007719 -0.001105 -0.000176 0.005937 -0.005651 0.001794 1Cu 2dyz -0.000724 0.000541 -0.004008 0.000255 0.002791 -0.007527 1Cu 2dx2y2 0.002783 0.001246 -0.006721 0.001006 0.016353 0.009250 1Cu 2dxy -0.000489 -0.002117 0.006235 0.002672 -0.003683 -0.002535 1Cu 3dz2 0.003869 -0.002664 -0.007771 -0.001286 0.028258 0.008002 1Cu 3dxz 0.025572 -0.006064 -0.006806 -0.004670 0.044941 0.016934 1Cu 3dyz -0.015949 0.002367 0.002352 0.001501 -0.019851 -0.005833 1Cu 3dx2y2 -0.012898 0.004106 0.010065 -0.004229 -0.030801 -0.027180 1Cu 3dxy -0.005534 0.005672 -0.002506 -0.003745 0.015877 -0.003100 1Cu 4pz -0.049319 -0.023187 0.101702 0.157649 -0.060579 -0.007079 1Cu 4px 0.124004 0.181246 -0.069654 0.052076 0.424655 0.108845 1Cu 4py 0.129900 0.066863 0.166239 -0.074290 0.042416 0.046081 1Cu 4dz2 0.073532 0.341424 0.045774 0.148932 -0.537416 0.197205 1Cu 4dxz 0.163236 0.599470 -0.287617 -0.221966 0.275964 -0.484398 1Cu 4dyz 0.026469 0.083116 -0.107214 -0.151053 -0.208131 0.245578 1Cu 4dx2y2 0.048024 -0.720420 0.238289 -0.020131 -0.660340 -0.236953 1Cu 4dxy 0.031965 -0.007520 -0.196158 0.160172 -0.245145 0.102752 1Cu 1f0 0.000350 0.000180 0.000138 -0.000211 0.000599 0.000222 1Cu 1f+1 -0.000231 0.000048 0.000205 0.000091 0.000040 0.000519 1Cu 1f-1 0.000496 0.000326 0.000333 0.000005 0.001175 -0.000375 1Cu 1f+2 0.000200 0.000149 -0.000270 -0.000427 0.000226 0.000109 1Cu 1f-2 -0.000085 0.000234 0.000148 -0.000333 0.000636 0.000710 1Cu 1f+3 -0.000085 0.000011 0.000045 0.000381 -0.000472 -0.000283 1Cu 1f-3 0.000398 0.000013 0.000145 -0.000195 0.000081 -0.000216 2C 1s -0.003358 -0.007313 -0.038669 -0.012521 -0.009592 0.028196 2C 2s -0.001018 -0.015504 -0.079398 -0.024213 -0.021206 0.059541 2C 3s -0.234954 0.002644 -0.137561 -0.091879 0.044351 0.017062 2C 4s 1.608569 0.261628 2.505134 1.113513 0.142694 -1.289175 2C 5s -4.410683 0.072684 -8.174949 -3.707437 -2.220991 5.882611 2C 1pz -0.145780 0.019919 0.035526 0.003034 0.039256 -0.082411 2C 1px -0.034409 0.014344 0.009000 -0.001377 0.024760 -0.035101 2C 1py -0.071155 0.001489 0.016375 -0.030431 0.029504 -0.017512 2C 2pz -0.093158 -0.042176 -0.003589 0.073528 -0.088286 0.015664 2C 2px -0.030077 0.038227 -0.000069 -0.001317 0.085546 -0.063129 2C 2py 0.044956 -0.007545 -0.014126 -0.111358 -0.043974 0.154179 2C 3pz 1.037175 -0.098023 -0.230800 -0.111813 -0.579473 0.833482 2C 3px 0.097983 -0.321832 -0.006243 0.047301 -0.472560 0.268403 2C 3py 0.485658 0.712269 -0.169764 0.219376 -0.530537 0.329535 2C 1dz2 0.001432 0.002883 0.000127 0.003043 -0.002732 0.000621 2C 1dxz 0.000908 0.002964 -0.000511 0.001040 0.000656 -0.000222 2C 1dyz 0.003488 -0.002722 0.001161 -0.000474 -0.001639 0.003373 2C 1dx2y2 0.000426 0.002422 -0.000058 0.000589 0.000322 -0.000077 2C 1dxy 0.001145 0.000869 -0.000258 -0.001308 0.001032 0.001064 2C 2dz2 0.106565 0.037572 -0.036948 0.013985 -0.086275 0.088525 2C 2dxz 0.073487 0.054470 -0.011181 -0.007567 0.003563 0.050619 2C 2dyz 0.142048 -0.091631 -0.059573 0.007105 -0.066457 0.110646 2C 2dx2y2 -0.049975 0.040398 0.002813 -0.010008 0.019977 -0.033028 2C 2dxy 0.036371 -0.014067 -0.017729 -0.006449 0.007651 0.025113 2C 1f0 0.006352 0.001437 0.005659 0.002272 -0.001717 -0.000822 2C 1f+1 0.003698 -0.003566 -0.001908 0.001467 -0.000732 0.003380 2C 1f-1 0.023160 -0.000312 0.013069 0.007240 -0.006828 0.000766 2C 1f+2 -0.007955 0.004573 -0.002469 -0.004112 0.002084 0.000177 2C 1f-2 0.017044 0.004373 0.020350 0.007103 0.001106 -0.008158 2C 1f+3 -0.005628 -0.001974 -0.017326 -0.007240 -0.001527 0.011376 2C 1f-3 0.007393 -0.001210 0.014915 0.007846 0.001998 -0.010022 3C 1s 0.010397 -0.005611 0.012708 -0.041056 0.001071 -0.017406 3C 2s 0.018171 -0.012332 0.024384 -0.084881 0.005046 -0.036828 3C 3s 0.152474 0.024250 0.100619 -0.120949 -0.119090 0.000557 3C 4s -1.385094 0.064113 -1.171244 2.494901 0.697720 0.724242 3C 5s 3.467157 0.490921 3.836785 -8.510902 -0.957912 -4.086618 3C 1pz 0.035419 0.011684 0.026215 0.021138 -0.013955 0.010169 3C 1px -0.000488 -0.002126 0.027701 0.005980 -0.066909 -0.008264 3C 1py -0.037248 -0.037807 -0.004244 -0.053160 0.101629 -0.054833 3C 2pz 0.049677 0.012452 0.079113 -0.028850 0.170499 -0.085909 3C 2px -0.124939 -0.066893 0.111182 -0.051360 -0.191211 -0.147963 3C 2py 0.027220 0.001743 0.061851 0.003664 0.089757 0.029612 3C 3pz -0.348999 0.652604 -0.161693 -0.259063 0.291571 -0.154406 3C 3px -0.052907 0.200157 -0.171309 -0.107361 0.527834 0.038757 3C 3py 0.648909 0.339033 -0.057071 0.427371 -0.829297 0.836425 3C 1dz2 0.002387 -0.002608 0.000963 0.000324 0.001391 0.000564 3C 1dxz -0.002566 -0.002829 0.000923 -0.000212 -0.002963 -0.001999 3C 1dyz -0.000414 0.002400 -0.000198 -0.000768 -0.004368 0.002293 3C 1dx2y2 -0.000150 -0.002822 0.003404 0.000292 -0.003313 -0.000912 3C 1dxy 0.002022 0.000660 0.000132 0.000018 -0.000263 0.001913 3C 2dz2 0.004125 -0.042129 -0.000754 0.028038 -0.042947 0.011234 3C 2dxz -0.021037 -0.026276 -0.009504 -0.017986 0.039016 -0.028634 3C 2dyz 0.043947 0.102367 0.016304 0.068587 -0.080536 0.075964 3C 2dx2y2 0.035514 -0.036098 0.015806 0.042970 -0.099942 0.041314 3C 2dxy 0.048714 0.031592 -0.000776 0.047817 -0.037937 0.064434 3C 1f0 0.006918 0.001509 0.000342 -0.000571 -0.005344 0.003991 3C 1f+1 -0.010962 -0.002134 -0.009746 0.020561 0.000413 0.006954 3C 1f-1 -0.004641 0.002730 -0.002248 0.009725 0.001888 0.002365 3C 1f+2 0.014751 -0.000134 0.010522 -0.020951 -0.013744 -0.003831 3C 1f-2 0.006096 0.005798 0.003110 0.000475 -0.002231 0.003336 3C 1f+3 -0.008026 -0.001027 -0.008277 0.011326 0.011627 0.001821 3C 1f-3 -0.000008 0.003513 0.000301 0.005354 -0.000687 0.003470 4C 1s -0.019490 0.000566 -0.012724 -0.004766 0.006702 0.007109 4C 2s -0.043556 0.002699 -0.026681 -0.010173 0.016432 0.014968 4C 3s 0.098898 -0.044878 -0.032567 0.025524 -0.136911 -0.004297 4C 4s 0.301207 0.197966 0.839485 0.045860 0.503109 -0.208880 4C 5s -0.871222 -0.814572 2.018978 0.678119 2.421669 -2.355808 4C 1pz -0.125425 -0.036132 0.116432 0.027277 0.065031 -0.162504 4C 1px -0.017497 -0.018289 0.016643 -0.008431 0.041427 -0.002071 4C 1py -0.071590 0.115534 0.091145 -0.004913 0.006780 -0.110604 4C 2pz 0.067975 -0.232673 0.240722 0.038669 0.106648 -0.053937 4C 2px 0.105543 -0.104312 0.010396 -0.007612 0.192369 0.001348 4C 2py 0.132111 0.362270 0.173602 0.034566 0.013322 -0.060263 4C 3pz 0.128298 1.133725 -0.419433 -0.192413 -0.942185 1.182501 4C 3px 0.179231 0.595328 -0.208698 -0.005954 -0.025802 0.002693 4C 3py 0.002349 -0.890480 -0.355943 -0.189896 -0.188253 0.730935 4C 1dz2 -0.003477 -0.001317 0.009251 -0.000883 0.002835 -0.005662 4C 1dxz -0.004432 -0.003745 0.007176 0.003647 -0.003572 -0.007017 4C 1dyz -0.004351 0.003880 0.009820 0.003299 -0.000142 -0.005042 4C 1dx2y2 0.005030 -0.002488 -0.009471 -0.005554 0.001313 0.010445 4C 1dxy 0.000993 -0.002107 -0.000935 0.000781 -0.001753 0.001744 4C 2dz2 -0.161408 -0.030695 -0.014017 -0.049925 0.017123 -0.070117 4C 2dxz -0.050914 -0.007320 -0.021584 -0.011833 0.047028 -0.071288 4C 2dyz -0.155245 0.078856 -0.015143 -0.032141 0.103330 -0.085349 4C 2dx2y2 0.100733 -0.062728 0.034441 -0.014975 0.043129 0.106845 4C 2dxy 0.003225 -0.002284 0.012365 -0.012747 0.052086 -0.009370 4C 1f0 0.000171 -0.005157 -0.001938 0.001120 -0.004132 -0.000555 4C 1f+1 -0.001686 -0.001110 -0.005502 0.001410 -0.007731 -0.002054 4C 1f-1 0.012082 -0.003059 0.001317 0.003444 -0.007325 0.005745 4C 1f+2 -0.004141 -0.002825 0.003822 -0.002240 0.008933 0.000280 4C 1f-2 0.004590 -0.004703 0.000006 0.001533 -0.001172 0.000777 4C 1f+3 0.001479 0.002748 0.001799 0.000321 -0.001620 0.000278 4C 1f-3 -0.006069 -0.001728 -0.005289 0.000226 -0.009812 -0.002385 5C 1s 0.016518 0.002922 0.004251 -0.010309 -0.005616 -0.005566 5C 2s 0.036387 0.007878 0.008982 -0.021201 -0.012067 -0.011478 5C 3s -0.087310 -0.068335 -0.015476 -0.051234 -0.001530 -0.036070 5C 4s -0.234481 0.235272 -0.097677 0.839986 0.364775 0.416241 5C 5s 0.806163 -0.371891 -0.747141 2.539032 -1.463648 2.055385 5C 1pz 0.004651 0.111904 0.007153 0.087984 -0.027356 0.088042 5C 1px -0.044388 0.019109 0.021265 0.044185 -0.083972 0.036132 5C 1py -0.017081 0.023020 0.012499 -0.133810 0.136472 -0.086914 5C 2pz -0.069459 0.352276 -0.041188 0.141069 0.148603 0.158224 5C 2px -0.041038 0.035526 0.008430 0.109705 0.012048 -0.002940 5C 2py 0.052876 0.218697 0.046999 -0.236122 -0.002770 -0.051323 5C 3pz -0.205944 -0.888026 0.160515 -0.384809 -0.056748 -0.807982 5C 3px 0.122790 -0.001164 -0.046866 -0.156362 0.308045 -0.536121 5C 3py 0.347275 -1.210987 -0.152411 0.675220 -0.707908 0.782576 5C 1dz2 -0.003294 0.002282 -0.002044 0.001233 -0.007260 0.001300 5C 1dxz 0.001301 0.002906 -0.004500 0.008270 -0.001995 0.006283 5C 1dyz 0.005079 -0.002503 0.000666 -0.006223 0.002592 0.000631 5C 1dx2y2 0.006244 0.002350 -0.000487 -0.011784 0.013412 -0.002699 5C 1dxy -0.002578 -0.002419 0.003919 -0.009336 -0.001794 -0.004150 5C 2dz2 -0.036305 0.049556 -0.031100 -0.025371 -0.003138 0.019111 5C 2dxz 0.016015 0.031717 0.008584 -0.011897 -0.106573 0.042408 5C 2dyz -0.073352 -0.083350 -0.026758 -0.016372 0.058188 -0.088387 5C 2dx2y2 -0.039117 0.013449 -0.046015 0.014752 0.136011 -0.064906 5C 2dxy -0.093969 -0.033277 -0.017296 -0.005173 0.031768 -0.042584 5C 1f0 0.005823 0.000671 0.002598 -0.002882 -0.005788 0.001832 5C 1f+1 -0.001112 -0.002517 0.001103 -0.005154 -0.006408 -0.000522 5C 1f-1 0.001154 -0.006222 0.000147 0.000409 -0.002930 -0.001198 5C 1f+2 0.004024 0.005495 0.002736 0.000699 -0.006326 0.003788 5C 1f-2 0.003469 0.001414 0.001549 0.003643 0.000174 0.003597 5C 1f+3 -0.004490 -0.004720 -0.001699 -0.004751 -0.002032 -0.003900 5C 1f-3 0.003030 0.002308 0.000149 0.005119 0.004972 0.001745 6C 1s 0.016292 0.002990 -0.002384 0.011535 -0.004429 -0.005056 6C 2s 0.035886 0.008039 -0.004999 0.023870 -0.009600 -0.010406 6C 3s -0.084983 -0.069580 0.013460 0.049482 0.009720 -0.035040 6C 4s -0.236728 0.240231 0.003461 -0.901076 0.229305 0.389870 6C 5s 0.789398 -0.381489 1.185875 -2.192734 -1.697913 2.039408 6C 1pz 0.000014 -0.113689 -0.004251 0.081992 0.042378 -0.083428 6C 1px 0.038047 -0.018843 -0.000052 0.028711 0.094893 -0.041134 6C 1py 0.011891 -0.021822 0.045770 -0.106876 -0.152630 0.080954 6C 2pz 0.062860 -0.350396 -0.017409 0.168075 -0.134149 -0.156865 6C 2px 0.056304 -0.042796 0.007014 0.107476 0.017656 0.010427 6C 2py -0.045811 -0.220459 0.042252 -0.232208 -0.028482 0.048058 6C 3pz 0.212797 0.881398 0.198927 -0.375836 0.028168 0.785705 6C 3px -0.125527 -0.021884 0.055006 -0.107442 -0.370984 0.582615 6C 3py -0.374720 1.223584 -0.324381 0.511590 0.784436 -0.763152 6C 1dz2 -0.002923 0.002156 0.003868 -0.000160 -0.006757 0.001577 6C 1dxz 0.000475 0.003009 0.005054 -0.007766 -0.002382 0.005603 6C 1dyz 0.004562 -0.002446 -0.001319 0.005620 0.003309 0.000470 6C 1dx2y2 0.005492 0.002456 -0.002904 0.009295 0.015267 -0.002856 6C 1dxy -0.001312 -0.002664 -0.003514 0.009365 -0.000920 -0.003272 6C 2dz2 -0.033401 0.048118 0.030585 0.024385 0.009260 0.020706 6C 2dxz 0.009920 0.032844 0.019153 0.029762 -0.101617 0.038666 6C 2dyz -0.072512 -0.084282 0.008961 0.005897 0.063181 -0.091813 6C 2dx2y2 -0.039033 0.013337 0.014264 -0.037925 0.140539 -0.069090 6C 2dxy -0.081000 -0.036558 0.008548 -0.001131 0.036261 -0.032799 6C 1f0 -0.005114 -0.000872 0.001104 -0.003885 0.005872 -0.001560 6C 1f+1 0.000681 0.002648 -0.000400 -0.006119 0.005412 0.000205 6C 1f-1 -0.000936 0.006213 -0.000421 -0.000142 0.002983 0.001337 6C 1f+2 -0.003991 -0.005485 0.000892 -0.000482 0.006691 -0.003795 6C 1f-2 -0.003860 -0.001386 0.001611 0.003512 0.000830 -0.003808 6C 1f+3 0.003973 0.004896 -0.001927 -0.005004 0.000580 0.003585 6C 1f-3 -0.002937 -0.002363 0.001254 0.005812 -0.003989 -0.001544 7C 1s -0.019511 0.000360 0.010745 0.003308 0.009947 0.006905 7C 2s -0.043550 0.002304 0.021874 0.006703 0.023126 0.014557 7C 3s 0.095168 -0.047378 0.067002 -0.001003 -0.127926 -0.005751 7C 4s 0.325439 0.224158 -0.949006 -0.124586 0.289364 -0.189707 7C 5s -0.725445 -0.721367 -2.500592 -0.940128 1.749102 -2.354535 7C 1pz 0.118859 0.030993 0.135540 0.036471 -0.030626 0.161124 7C 1px 0.012652 0.019086 0.026141 -0.003516 -0.039204 0.007227 7C 1py 0.066898 -0.118470 0.089188 -0.007439 0.012624 0.110213 7C 2pz -0.081735 0.227462 0.263648 0.053749 -0.041365 0.051985 7C 2px -0.088513 0.099189 0.061704 0.022291 -0.183507 0.000104 7C 2py -0.130642 -0.368401 0.154875 0.027314 0.029752 0.056158 7C 3pz -0.053642 -1.100898 -0.669911 -0.316348 0.815183 -1.163108 7C 3px -0.222689 -0.577565 -0.215875 -0.004029 -0.048564 -0.133326 7C 3py 0.014633 0.919612 -0.339803 -0.178268 0.089396 -0.762330 7C 1dz2 -0.002602 -0.001214 -0.009934 0.000686 0.000748 -0.005999 7C 1dxz -0.005188 -0.003254 -0.006182 -0.002947 -0.005942 -0.006786 7C 1dyz -0.003917 0.004185 -0.009632 -0.002935 -0.002995 -0.004947 7C 1dx2y2 0.004440 -0.002798 0.008798 0.004952 0.004306 0.010386 7C 1dxy -0.000018 -0.001856 0.001373 -0.000650 -0.001769 0.002085 7C 2dz2 -0.155380 -0.031140 0.003901 0.044852 0.030136 -0.073881 7C 2dxz -0.055235 -0.005504 0.001310 0.001513 0.049282 -0.067104 7C 2dyz -0.151055 0.080040 -0.014612 0.012543 0.108671 -0.083953 7C 2dx2y2 0.097019 -0.062930 -0.041221 0.007882 0.033720 0.107488 7C 2dxy 0.000712 -0.000037 -0.026125 0.002598 0.046827 -0.005276 7C 1f0 0.000092 0.005304 -0.002705 0.000430 0.003757 0.000766 7C 1f+1 0.001795 0.001247 -0.007175 0.000156 0.006490 0.002117 7C 1f-1 -0.011923 0.003158 -0.000914 0.001910 0.008006 -0.005684 7C 1f+2 0.003449 0.002692 0.006009 -0.000691 -0.008193 -0.000362 7C 1f-2 -0.004399 0.004714 -0.000155 0.001387 0.001462 -0.001021 7C 1f+3 -0.001933 -0.002553 0.001063 -0.000020 0.001930 -0.000408 7C 1f-3 0.005693 0.002046 -0.007504 -0.001382 0.008048 0.002567 8C 1s 0.010283 -0.005668 -0.012897 0.039879 0.005039 -0.016993 8C 2s 0.018109 -0.012514 -0.025594 0.081913 0.013606 -0.035954 8C 3s 0.145386 0.026414 -0.066928 0.140068 -0.118096 0.000416 8C 4s -1.335238 0.052846 0.968928 -2.563599 0.523645 0.706221 8C 5s 3.306136 0.550726 -3.550416 8.466578 -0.334633 -4.007869 8C 1pz -0.033587 -0.012826 0.021611 0.016966 0.023517 -0.008246 8C 1px -0.001527 0.002576 0.008847 -0.005379 0.072272 0.005548 8C 1py 0.032906 0.039354 0.022081 -0.033389 -0.107627 0.051731 8C 2pz -0.048543 -0.015181 0.118550 -0.001902 -0.150351 0.090974 8C 2px 0.104582 0.071348 0.056339 -0.081002 0.203652 0.129090 8C 2py -0.031602 -0.000872 0.081537 0.019931 -0.069356 -0.035593 8C 3pz 0.336771 -0.645528 -0.094289 -0.189574 -0.369017 0.150616 8C 3px 0.099611 -0.202404 -0.030239 -0.009513 -0.565475 -0.020158 8C 3py -0.615534 -0.338888 -0.307394 0.261119 0.867455 -0.822953 8C 1dz2 0.002040 -0.002531 -0.001355 -0.000497 0.000946 0.000315 8C 1dxz -0.002131 -0.002900 -0.000273 0.000699 -0.003023 -0.001695 8C 1dyz -0.000362 0.002388 0.001254 0.001497 -0.003978 0.002299 8C 1dx2y2 0.000262 -0.002821 -0.002577 0.000375 -0.004109 -0.000734 8C 1dxy 0.001567 0.000671 -0.000038 -0.000017 -0.000351 0.001695 8C 2dz2 0.003514 -0.041692 0.009918 -0.019789 -0.046485 0.011272 8C 2dxz -0.018790 -0.026915 -0.001695 0.010434 0.042621 -0.028963 8C 2dyz 0.041249 0.103940 0.007361 -0.053022 -0.092495 0.073936 8C 2dx2y2 0.033678 -0.035190 0.007325 -0.023919 -0.107788 0.039397 8C 2dxy 0.042819 0.032344 0.011503 -0.039343 -0.044611 0.063079 8C 1f0 -0.006017 -0.001612 -0.001159 -0.001046 0.005146 -0.003757 8C 1f+1 0.010496 0.002265 -0.009125 0.019897 0.000910 -0.006796 8C 1f-1 0.004460 -0.002756 -0.001850 0.010116 -0.000743 -0.002484 8C 1f+2 -0.014335 0.000035 0.006974 -0.023287 0.012211 0.003941 8C 1f-2 -0.005904 -0.005899 0.002456 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35O 5s -0.178538 -0.197528 0.451574 0.091815 -0.375564 -0.273557 35O 1pz -0.023616 -0.006063 -0.048824 -0.025361 -0.023006 -0.045599 35O 1px -0.001399 -0.012966 0.075540 0.019093 0.008921 0.068665 35O 1py -0.017048 -0.000229 0.017495 0.002445 -0.025695 0.004950 35O 2pz -0.038123 -0.036633 -0.038079 -0.029692 -0.036068 -0.058493 35O 2px -0.041623 -0.031501 0.119185 0.029639 -0.023335 0.059481 35O 2py -0.040194 0.005642 0.049286 0.006621 -0.032922 0.001925 35O 3pz -0.040433 0.282095 -0.097850 0.036295 0.027986 0.054686 35O 3px -0.094767 0.034028 0.318461 0.064769 -0.311293 0.064580 35O 3py -0.055883 -0.002214 0.058230 0.029301 -0.276007 -0.051650 35O 1dz2 -0.001125 -0.000122 0.002824 0.000756 0.000211 0.002212 35O 1dxz 0.002652 0.000146 0.002542 0.000115 -0.001009 0.002496 35O 1dyz 0.001051 0.000220 0.002307 0.000662 -0.000490 0.002100 35O 1dx2y2 -0.000490 0.001909 -0.003238 -0.000711 0.000554 -0.002809 35O 1dxy 0.001563 -0.002423 -0.001006 0.000894 0.001189 0.001197 35O 2dz2 0.006386 -0.012371 -0.000120 0.000434 0.013782 0.007785 35O 2dxz -0.000747 -0.001153 0.018842 0.005944 0.001343 0.010495 35O 2dyz 0.005785 0.007528 0.011842 0.003446 0.003303 0.003959 35O 2dx2y2 -0.006505 -0.004215 -0.006001 -0.002387 -0.014853 -0.016250 35O 2dxy -0.003683 -0.003730 0.010440 0.006457 -0.015425 -0.006732 35O 1f0 -0.000396 0.000207 -0.000915 -0.000043 0.000148 -0.000572 35O 1f+1 0.000613 -0.000143 -0.000773 0.000098 0.001901 0.000558 35O 1f-1 0.000401 0.000145 -0.001441 -0.000189 0.000524 -0.000123 35O 1f+2 -0.000103 -0.000696 0.001007 0.000602 0.000048 0.000640 35O 1f-2 0.000525 0.000065 0.000676 0.000275 -0.000291 0.000578 35O 1f+3 0.000386 0.000702 0.000631 -0.000251 0.000478 0.000516 35O 1f-3 0.000297 0.000330 -0.000999 -0.000297 0.001891 0.000116 174 175 176 177 178 179 0.41801 0.42719 0.42872 0.43887 0.44227 0.44542 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000109 -0.001551 0.000251 0.001223 -0.000323 0.000326 0Cu 2s -0.001320 0.005006 -0.006512 -0.001819 0.001737 -0.001099 0Cu 3s -0.003658 -0.012023 -0.007884 0.013132 -0.001304 0.002453 0Cu 4s 0.022159 -0.019823 0.070017 -0.010900 -0.012172 0.004903 0Cu 5s -0.262583 0.040222 -1.830964 -0.410044 0.290617 -0.071145 0Cu 6s -0.353560 0.280129 0.397781 0.616072 -0.078528 -0.100716 0Cu 1pz -0.003384 -0.000058 0.000517 -0.002084 -0.003206 0.008779 0Cu 1px 0.005101 -0.003023 0.005446 -0.000602 -0.000545 0.003440 0Cu 1py -0.000404 -0.001621 -0.020911 0.010242 0.002307 0.002395 0Cu 2pz 0.009602 -0.000012 -0.001959 0.006195 0.009573 -0.024037 0Cu 2px -0.014452 0.009354 -0.013272 0.001727 0.001532 -0.009529 0Cu 2py 0.001004 0.004505 0.060542 -0.027426 -0.006710 -0.007058 0Cu 3pz 0.003339 0.001885 0.004693 -0.001790 -0.002048 -0.015750 0Cu 3px -0.005364 -0.005316 -0.028701 0.000972 0.000623 -0.005191 0Cu 3py 0.002114 0.002262 0.006509 -0.024959 -0.000535 0.001195 0Cu 1dz2 0.002494 -0.019229 0.009527 -0.011294 -0.004220 0.005234 0Cu 1dxz 0.007054 -0.005461 0.006122 0.005139 -0.005680 -0.004634 0Cu 1dyz -0.001686 -0.021025 -0.001271 0.009373 0.011856 0.004644 0Cu 1dx2y2 -0.009380 -0.009668 -0.005116 0.015164 -0.003473 0.007088 0Cu 1dxy -0.005093 -0.006584 0.014308 -0.018619 0.002738 -0.017952 0Cu 2dz2 0.002591 -0.007696 0.001210 -0.009617 0.001378 0.003559 0Cu 2dxz 0.004539 -0.002525 0.001368 0.001022 -0.000025 -0.005463 0Cu 2dyz 0.000348 -0.013427 -0.002269 0.005196 0.004923 0.002367 0Cu 2dx2y2 -0.006171 -0.005625 -0.001026 0.014430 -0.001122 0.003993 0Cu 2dxy -0.003568 -0.003186 0.014923 -0.009151 0.001443 -0.012657 0Cu 3dz2 -0.019218 -0.004747 0.020701 0.035229 -0.041665 -0.014132 0Cu 3dxz -0.021624 0.004705 0.021262 0.011882 -0.010936 0.031499 0Cu 3dyz -0.007358 0.024941 -0.001793 -0.008791 -0.046386 -0.000622 0Cu 3dx2y2 0.033247 0.005112 -0.027217 -0.060618 -0.001480 -0.003645 0Cu 3dxy 0.017478 0.000327 -0.062199 0.006380 -0.017958 0.034830 0Cu 4pz -0.069985 -0.016112 -0.141444 0.011828 0.034124 0.188515 0Cu 4px 0.129176 0.056396 0.654717 0.096407 -0.049206 0.079799 0Cu 4py -0.030733 -0.027775 -0.087706 0.337137 0.001368 -0.045302 0Cu 4dz2 -0.122755 0.337250 -0.946604 0.531294 0.030546 0.284698 0Cu 4dxz -0.296464 -0.009265 -1.209358 0.677778 -0.027979 -0.276587 0Cu 4dyz -0.015415 0.193005 -0.404924 0.155304 -1.103038 0.321431 0Cu 4dx2y2 0.331770 0.094538 1.612024 -0.984688 -0.329064 -0.082191 0Cu 4dxy 0.229625 0.078482 0.303134 -0.507922 -0.466257 0.139088 0Cu 1f0 -0.000004 -0.000197 0.001071 -0.000559 -0.000661 -0.000171 0Cu 1f+1 -0.000103 0.000248 -0.000031 0.000245 0.000179 -0.000364 0Cu 1f-1 0.000063 -0.000084 0.000850 -0.000396 -0.000401 -0.000538 0Cu 1f+2 -0.000065 -0.000265 0.000370 0.000045 -0.000276 0.000616 0Cu 1f-2 -0.000096 0.000567 0.000830 -0.000425 0.000777 0.000217 0Cu 1f+3 0.000003 -0.000330 -0.000511 0.000677 -0.000152 -0.000190 0Cu 1f-3 -0.000024 -0.000531 -0.000584 -0.000168 -0.000555 -0.000171 1Cu 1s 0.000002 0.001628 0.000113 -0.001227 -0.000264 -0.000354 1Cu 2s -0.001608 -0.005699 -0.005988 0.001747 0.001686 0.001061 1Cu 3s -0.002683 0.011848 -0.008830 -0.013303 -0.000601 -0.002885 1Cu 4s 0.022518 0.025469 0.067036 0.011925 -0.013014 -0.003669 1Cu 5s -0.281284 -0.197152 -1.793119 0.344002 0.268384 0.034936 1Cu 6s -0.420191 -0.224057 0.467156 -0.579060 -0.069577 0.106032 1Cu 1pz 0.003474 -0.000384 -0.001006 -0.001921 0.002921 0.008106 1Cu 1px -0.006137 -0.003289 -0.004483 -0.000751 0.000421 0.002932 1Cu 1py 0.000431 0.000356 0.020553 0.010852 -0.002859 0.002828 1Cu 2pz -0.009878 0.000959 0.003380 0.005732 -0.008790 -0.021894 1Cu 2px 0.017493 0.009851 0.010331 0.001958 -0.001185 -0.008083 1Cu 2py -0.001123 -0.001226 -0.059182 -0.028974 0.008173 -0.008298 1Cu 3pz -0.003059 0.001651 -0.004627 -0.002061 0.002714 -0.016955 1Cu 3px 0.005171 -0.002393 0.029661 0.003025 -0.000430 -0.004549 1Cu 3py -0.001686 0.001809 -0.008367 -0.026711 0.001853 0.001109 1Cu 1dz2 0.003748 0.021598 0.006947 0.011607 -0.004825 -0.006133 1Cu 1dxz 0.007413 0.005164 0.004804 -0.005426 -0.006277 0.005336 1Cu 1dyz -0.001139 0.025867 -0.002150 -0.008750 0.014288 -0.004477 1Cu 1dx2y2 -0.010513 0.010099 -0.004533 -0.017405 -0.003049 -0.007530 1Cu 1dxy -0.005790 0.009985 0.012256 0.020566 0.001465 0.018818 1Cu 2dz2 0.003147 0.008930 0.000253 0.009924 0.001071 -0.003645 1Cu 2dxz 0.004848 0.002267 0.000804 -0.001026 -0.000514 0.005654 1Cu 2dyz 0.000568 0.016314 -0.002819 -0.005117 0.006215 -0.002557 1Cu 2dx2y2 -0.006774 0.006092 -0.000762 -0.015533 -0.000630 -0.004413 1Cu 2dxy -0.003899 0.006017 0.013819 0.010507 0.000632 0.013506 1Cu 3dz2 -0.019129 0.009343 0.020970 -0.036193 -0.039607 0.010482 1Cu 3dxz -0.022042 -0.001825 0.022633 -0.012374 -0.009646 -0.029415 1Cu 3dyz -0.008062 -0.019483 0.000266 0.006810 -0.041888 -0.000189 1Cu 3dx2y2 0.033082 -0.009136 -0.029330 0.058863 -0.002845 0.004902 1Cu 3dxy 0.016729 -0.006108 -0.059696 -0.008633 -0.013913 -0.036800 1Cu 4pz 0.070003 -0.006736 0.130374 0.021028 -0.043787 0.197687 1Cu 4px -0.145358 -0.003094 -0.647314 0.059599 0.038165 0.061844 1Cu 4py 0.025857 -0.022864 0.093495 0.353978 -0.017057 -0.043634 1Cu 4dz2 -0.111632 -0.430838 -0.926049 -0.572362 0.094031 -0.283614 1Cu 4dxz -0.259890 -0.082406 -1.228139 -0.721159 -0.000554 0.216545 1Cu 4dyz -0.024260 -0.264834 -0.406983 -0.238905 -1.062373 -0.366238 1Cu 4dx2y2 0.278795 0.049082 1.647671 1.058895 -0.385733 0.108030 1Cu 4dxy 0.213023 -0.073013 0.303033 0.487238 -0.477644 -0.149893 1Cu 1f0 0.000021 -0.000287 -0.001025 -0.000537 0.000698 -0.000204 1Cu 1f+1 0.000105 0.000220 0.000010 0.000236 -0.000186 -0.000402 1Cu 1f-1 -0.000050 -0.000134 -0.000827 -0.000381 0.000433 -0.000493 1Cu 1f+2 0.000035 -0.000283 -0.000327 0.000049 0.000241 0.000593 1Cu 1f-2 0.000123 0.000425 -0.000877 -0.000499 -0.000763 0.000180 1Cu 1f+3 -0.000035 -0.000265 0.000561 0.000710 0.000139 -0.000149 1Cu 1f-3 -0.000005 -0.000442 0.000596 -0.000141 0.000589 -0.000141 2C 1s -0.029840 -0.002317 0.001987 0.001634 0.003584 -0.016368 2C 2s -0.060601 -0.004746 0.004127 0.004183 0.007285 -0.033769 2C 3s -0.142538 -0.009355 -0.005881 -0.033384 0.022925 -0.070812 2C 4s 2.192973 0.160828 -0.002741 0.148801 -0.187845 1.043594 2C 5s -8.084569 -0.402308 -1.805567 -0.696143 2.169013 -3.980399 2C 1pz -0.004566 -0.018546 0.002747 -0.043254 0.043400 -0.034585 2C 1px -0.012647 0.073085 -0.038845 0.041156 -0.002379 0.022591 2C 1py 0.025254 0.013563 0.047854 0.002323 0.090892 -0.135408 2C 2pz -0.024535 -0.119731 0.077239 -0.067770 0.093435 -0.065372 2C 2px -0.043888 0.378898 -0.158778 0.221645 -0.021639 0.105905 2C 2py 0.098183 0.062462 0.226518 0.068434 0.313080 -0.489838 2C 3pz -0.337502 0.147812 -1.007554 0.107508 0.682670 -0.774342 2C 3px -0.071071 -0.340883 -0.011286 -0.051949 0.154918 -0.322894 2C 3py -0.430397 -0.012133 -0.247231 -0.377721 0.077930 0.571348 2C 1dz2 -0.000974 -0.001867 -0.000578 -0.000579 -0.004376 0.006448 2C 1dxz -0.001128 0.003992 -0.003258 -0.000818 -0.002513 0.003891 2C 1dyz 0.002756 -0.001580 0.002112 0.002558 -0.000836 0.000879 2C 1dx2y2 0.000557 -0.001517 0.001891 -0.001376 0.000816 -0.000567 2C 1dxy 0.001279 0.005505 0.000419 0.001488 0.001021 -0.001146 2C 2dz2 -0.012343 -0.010551 0.067047 -0.022459 -0.005136 0.014890 2C 2dxz 0.003812 0.000642 0.017618 -0.003445 0.011975 -0.000077 2C 2dyz -0.005840 0.003031 -0.013474 0.068858 -0.033766 0.004404 2C 2dx2y2 0.000477 0.015283 -0.002877 -0.026004 -0.010011 0.004130 2C 2dxy 0.005852 -0.015995 -0.011298 0.001276 -0.017876 -0.001979 2C 1f0 0.005242 0.006468 0.001067 0.002604 0.001391 0.002012 2C 1f+1 -0.000952 -0.004756 -0.000156 0.000667 -0.002208 0.003402 2C 1f-1 0.015219 -0.002705 0.003971 0.001128 -0.002742 0.005871 2C 1f+2 -0.002911 -0.004053 0.002921 -0.004713 0.005370 -0.007678 2C 1f-2 0.018177 0.003092 -0.001860 0.002487 -0.001300 0.008247 2C 1f+3 -0.012741 0.002988 0.002597 0.002614 0.002247 -0.009025 2C 1f-3 0.010768 0.003862 -0.006152 0.003054 -0.005161 0.012952 3C 1s -0.036292 0.001900 0.002971 0.008311 -0.004842 -0.000148 3C 2s -0.074521 0.004151 0.007092 0.016346 -0.010031 0.000128 3C 3s -0.133505 -0.004801 -0.052343 0.071299 -0.016919 -0.020500 3C 4s 2.399469 -0.057931 0.208956 -0.719875 0.202860 0.153981 3C 5s -9.401093 0.252996 -1.328439 2.776595 -1.998257 -0.887053 3C 1pz 0.033419 0.015093 -0.006641 0.090487 -0.103158 -0.009786 3C 1px 0.013983 -0.068618 0.057437 0.088480 -0.048668 -0.011288 3C 1py -0.016333 -0.001792 0.063264 -0.029536 0.018782 0.009505 3C 2pz 0.065027 0.106850 0.099194 0.282901 -0.396129 -0.021269 3C 2px 0.006009 -0.359541 0.350772 0.330142 -0.188228 -0.020981 3C 2py 0.052236 -0.060063 0.045759 0.023124 0.039521 -0.035155 3C 3pz -0.522580 -0.036739 0.116509 -0.460806 0.103929 -0.360963 3C 3px -0.226678 0.380242 -0.467067 -0.183531 -0.048432 -0.162754 3C 3py 0.659596 0.042800 0.434601 -0.609966 0.623597 0.047128 3C 1dz2 0.000202 0.003669 -0.004003 0.002377 -0.001654 0.000559 3C 1dxz -0.000687 -0.004467 0.002360 -0.000656 0.001233 0.000987 3C 1dyz -0.002196 -0.002068 -0.002631 0.000551 0.001309 -0.001918 3C 1dx2y2 0.001953 -0.004161 0.001629 0.005569 -0.005564 0.000929 3C 1dxy -0.000004 0.003006 -0.002564 0.002465 -0.001276 -0.001124 3C 2dz2 0.014354 -0.022564 -0.038508 0.022586 -0.003731 0.034553 3C 2dxz -0.016989 0.014014 0.004341 -0.013830 -0.006553 0.027127 3C 2dyz 0.032148 -0.011197 -0.023281 0.027656 -0.030568 -0.051532 3C 2dx2y2 0.027506 -0.005384 -0.088758 0.025744 0.031361 0.029110 3C 2dxy 0.035219 0.000368 -0.053837 0.011576 -0.001596 -0.015568 3C 1f0 -0.003747 0.004980 -0.010031 -0.002273 0.002834 0.000759 3C 1f+1 0.017078 -0.003557 -0.002954 -0.009290 0.008398 0.002645 3C 1f-1 0.009014 -0.002619 0.002537 0.000665 -0.002884 -0.001651 3C 1f+2 -0.021350 -0.000391 -0.004785 0.008395 -0.001689 -0.000330 3C 1f-2 -0.000627 0.001425 -0.003742 0.004482 -0.004800 -0.003232 3C 1f+3 0.011023 0.008160 -0.001026 -0.009439 0.003140 0.002052 3C 1f-3 0.004651 0.001106 -0.001906 0.002121 -0.001129 -0.002084 4C 1s 0.006712 -0.001848 0.008219 0.010280 -0.017761 0.022251 4C 2s 0.014412 -0.003921 0.015345 0.021342 -0.037295 0.047052 4C 3s -0.001236 0.000639 0.031701 0.024211 -0.070913 0.003949 4C 4s -0.265370 0.076012 -0.536444 -0.525955 1.198436 -0.880494 4C 5s 3.125704 0.033339 3.261620 1.136008 -1.343239 3.434816 4C 1pz 0.032506 -0.034255 0.011263 -0.060192 0.099381 -0.137559 4C 1px 0.019935 0.140135 -0.007620 0.051097 0.032969 -0.031226 4C 1py -0.004220 0.034862 0.024108 -0.067393 0.065170 -0.027097 4C 2pz 0.109203 -0.002292 0.063299 -0.023460 0.206942 -0.199955 4C 2px 0.057955 0.001629 -0.035629 0.147671 0.009778 -0.041917 4C 2py 0.027590 0.009885 0.170221 -0.156555 0.125019 0.013005 4C 3pz -0.957346 0.535011 -0.711997 0.042507 1.375804 0.000470 4C 3px -0.158160 -1.326354 -0.089694 -1.258096 0.233705 -0.156786 4C 3py -0.487308 -0.230729 -1.102565 0.257800 0.811876 -0.555241 4C 1dz2 0.005590 0.007433 0.002081 0.002125 0.008739 -0.011393 4C 1dxz 0.001749 -0.011410 0.006849 -0.003394 0.004489 -0.005888 4C 1dyz 0.004708 0.002021 -0.000521 -0.003449 0.008339 -0.006000 4C 1dx2y2 -0.000526 0.000367 -0.004995 0.003297 -0.004654 0.001996 4C 1dxy 0.000758 -0.011323 0.001357 -0.002945 -0.001139 0.000215 4C 2dz2 -0.057571 0.078729 -0.052078 -0.009932 -0.007733 -0.025771 4C 2dxz -0.044615 -0.139113 -0.090359 -0.023350 -0.050713 -0.021247 4C 2dyz -0.056933 -0.006000 -0.061892 -0.057617 -0.053239 0.059745 4C 2dx2y2 0.080172 -0.022169 0.053268 0.061409 0.094000 0.000014 4C 2dxy 0.015587 -0.081607 0.028524 0.016578 0.008116 0.027645 4C 1f0 -0.000281 -0.000561 0.000121 0.003922 -0.005474 0.000278 4C 1f+1 -0.002695 -0.000660 -0.001372 0.000704 -0.010475 0.000723 4C 1f-1 0.003062 0.002750 0.000504 0.003345 -0.003482 0.003980 4C 1f+2 0.001351 0.004167 -0.003256 -0.001092 0.009812 -0.003093 4C 1f-2 0.001116 -0.003529 -0.001231 0.001421 -0.000747 0.001384 4C 1f+3 0.000592 0.003143 0.001886 -0.002160 0.000472 0.000584 4C 1f-3 -0.003564 0.004238 0.000041 -0.001354 -0.006482 -0.000747 5C 1s 0.006246 0.001854 0.009436 -0.019641 0.016678 0.011869 5C 2s 0.013580 0.003910 0.017348 -0.041433 0.035773 0.024796 5C 3s -0.009808 0.003612 0.086123 -0.022732 0.055341 0.009889 5C 4s -0.217514 -0.083254 -0.865062 0.902111 -1.074350 -0.498523 5C 5s 3.910766 0.018389 2.016076 -2.550691 0.741809 1.530683 5C 1pz 0.021240 0.036659 -0.003912 0.029631 -0.053230 -0.078420 5C 1px 0.016876 -0.150373 0.004487 0.080422 -0.029242 -0.030260 5C 1py -0.078028 -0.001675 0.079412 -0.134265 0.098230 0.020976 5C 2pz 0.043821 0.038836 0.146230 -0.026519 -0.145229 -0.211941 5C 2px -0.010239 -0.131861 0.074630 0.150289 -0.097371 -0.012698 5C 2py -0.142562 0.008819 0.066236 -0.177822 0.222589 -0.045152 5C 3pz -0.649631 -0.342625 -0.835238 0.710990 -0.588682 0.491072 5C 3px -0.548711 1.038302 -0.421682 -0.843682 -0.446819 0.337593 5C 3py 1.297509 0.091364 0.174349 -0.198910 1.249053 0.488969 5C 1dz2 -0.001900 -0.005018 0.002961 -0.003267 0.001155 -0.002422 5C 1dxz 0.003272 0.006737 -0.001723 0.000457 -0.004182 -0.003308 5C 1dyz -0.003920 0.005021 -0.000473 -0.005721 0.005258 0.002216 5C 1dx2y2 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-0.097358 -0.052022 -0.220201 0.121132 0.258760 -0.128683 31O 3px -0.031303 0.031440 -0.144324 0.015402 -0.240889 0.045969 31O 3py 0.183405 0.020040 0.128191 -0.251806 -0.324008 -0.064005 31O 1dz2 0.000716 -0.000155 0.000854 -0.000351 -0.000408 -0.001231 31O 1dxz -0.000720 0.000349 0.000584 0.002589 0.002706 -0.000282 31O 1dyz 0.001203 0.002445 -0.002619 0.001391 0.000965 -0.000140 31O 1dx2y2 0.001247 0.001472 -0.002262 -0.002055 -0.001295 0.000963 31O 1dxy 0.001008 -0.001270 -0.001046 -0.001249 -0.003177 0.000357 31O 2dz2 -0.001187 -0.003521 0.007847 0.007828 0.002249 -0.002795 31O 2dxz -0.000608 0.016777 0.007608 0.010016 -0.001328 0.002393 31O 2dyz 0.006689 0.017749 0.005598 -0.002543 -0.010978 -0.003908 31O 2dx2y2 0.009955 0.003444 0.005042 -0.010902 -0.010125 0.005231 31O 2dxy -0.003958 -0.014645 -0.000218 0.001035 0.010082 0.003149 31O 1f0 -0.000514 0.000429 -0.000385 0.000478 -0.000145 0.000216 31O 1f+1 -0.000123 0.000257 -0.000367 -0.000378 -0.000712 0.000264 31O 1f-1 0.000150 0.000357 0.000123 -0.000563 -0.000704 -0.000450 31O 1f+2 0.000174 0.000250 0.000252 -0.000502 -0.000708 -0.000126 31O 1f-2 -0.000718 -0.000309 0.000213 0.000781 0.001563 -0.000639 31O 1f+3 0.000893 0.000012 0.000182 -0.001164 -0.001649 0.000543 31O 1f-3 0.000114 0.000011 0.000624 -0.000025 0.000028 -0.000051 32O 1s 0.003746 0.002487 0.020535 0.011910 -0.003096 0.000978 32O 2s 0.008909 0.005583 0.048055 0.028162 -0.007087 0.002127 32O 3s -0.011117 -0.000811 -0.040747 -0.031415 0.003630 0.000478 32O 4s -0.052491 -0.067785 -0.341293 -0.193413 0.068781 -0.039900 32O 5s -0.064758 0.020785 -0.527563 -0.167216 0.020721 0.097754 32O 1pz -0.008817 0.027081 -0.014711 0.007480 -0.077514 -0.042952 32O 1px -0.008021 0.007293 0.034412 0.044703 -0.034925 -0.004399 32O 1py -0.002862 -0.015031 0.000004 0.006770 0.011583 -0.019940 32O 2pz -0.025038 0.063490 -0.052947 -0.001008 -0.194467 -0.095590 32O 2px -0.007282 0.015454 0.128470 0.125871 -0.087294 -0.007765 32O 2py -0.006403 -0.029561 0.002111 0.019918 0.024222 -0.032850 32O 3pz -0.009288 0.046711 0.132393 0.066317 -0.237388 0.174421 32O 3px -0.091117 0.038007 -0.480735 -0.493208 -0.024489 -0.047858 32O 3py 0.026511 0.035092 -0.231886 -0.006009 -0.017384 0.090796 32O 1dz2 0.000177 -0.000846 0.002359 0.000134 0.002624 0.000184 32O 1dxz -0.001098 0.001429 0.001223 -0.000676 -0.004315 -0.001145 32O 1dyz 0.001031 -0.001979 0.000421 0.000299 0.005780 -0.000478 32O 1dx2y2 0.000495 0.000429 0.000004 0.000124 -0.001739 -0.000048 32O 1dxy 0.000574 -0.000992 -0.000944 0.001055 0.002349 0.000724 32O 2dz2 -0.001529 0.001425 -0.000760 0.003722 -0.012862 0.002732 32O 2dxz 0.003327 -0.005470 0.004545 0.002787 0.017929 -0.001625 32O 2dyz -0.001817 0.004475 -0.008403 -0.003948 -0.020455 0.001772 32O 2dx2y2 0.001942 -0.005844 -0.012924 -0.004713 0.012492 -0.002043 32O 2dxy -0.001737 0.000412 0.018262 0.004387 -0.008824 0.002042 32O 1f0 -0.000188 0.000389 -0.001553 -0.000046 -0.001249 -0.000067 32O 1f+1 -0.000169 0.000218 0.000791 0.000147 -0.001413 -0.000287 32O 1f-1 -0.000136 0.000259 -0.002649 -0.000040 -0.001752 -0.000038 32O 1f+2 0.000182 0.000072 0.001073 0.000111 0.000134 -0.000080 32O 1f-2 0.000342 -0.000766 -0.001386 -0.000300 0.003163 0.000193 32O 1f+3 0.000107 0.000268 0.000696 0.000216 -0.000608 0.000060 32O 1f-3 -0.000270 0.000520 0.000133 -0.000481 -0.001659 -0.000322 33O 1s -0.002364 0.004079 -0.005980 0.006815 0.002102 0.006301 33O 2s -0.006766 0.009317 -0.015162 0.016095 0.003885 0.014225 33O 3s 0.029180 -0.006392 0.035989 -0.014982 0.020922 -0.000248 33O 4s -0.101851 -0.098943 -0.031027 -0.113581 -0.160656 -0.194099 33O 5s 0.255096 0.772374 0.245551 0.173785 -0.091148 0.450878 33O 1pz 0.033749 -0.056193 -0.024051 -0.024068 0.000290 0.003173 33O 1px 0.020997 0.055226 0.001549 0.062657 0.074087 0.104958 33O 1py 0.016781 0.002454 -0.003128 0.012105 0.025972 0.021197 33O 2pz 0.035100 -0.046667 -0.037173 -0.066449 -0.025945 -0.001479 33O 2px 0.038634 0.028576 -0.001737 0.071393 0.119811 0.139185 33O 2py 0.020652 0.007285 -0.001258 0.012496 0.017799 0.013614 33O 3pz -0.136869 0.210565 -0.320980 0.351067 -0.347583 0.016091 33O 3px -0.097034 -0.151304 0.194438 0.118302 0.346908 -0.028280 33O 3py -0.101462 0.087938 -0.270313 0.143184 -0.041434 0.068900 33O 1dz2 -0.000601 0.001660 -0.001098 0.000592 -0.001004 -0.000527 33O 1dxz -0.000041 -0.000533 -0.000123 -0.002138 -0.003241 -0.002867 33O 1dyz -0.001155 0.001911 0.000253 -0.000212 -0.001074 0.000648 33O 1dx2y2 -0.000598 -0.001245 0.000548 0.001669 0.002083 0.002072 33O 1dxy -0.000918 -0.000582 -0.000139 0.001143 -0.001076 -0.001048 33O 2dz2 -0.006205 0.007352 -0.011984 -0.005533 -0.008837 -0.005968 33O 2dxz 0.001251 -0.029104 0.007930 -0.012380 0.015074 -0.010003 33O 2dyz -0.003439 0.010800 0.004016 -0.001424 -0.006540 -0.002613 33O 2dx2y2 0.004748 0.013656 -0.007221 0.002806 0.004333 0.021468 33O 2dxy 0.001357 -0.011672 0.008395 0.003369 0.006749 0.004414 33O 1f0 -0.000222 -0.000376 0.000044 -0.000472 0.000015 -0.000046 33O 1f+1 0.000313 -0.000602 0.000982 0.000803 0.001766 0.001364 33O 1f-1 0.000464 0.000498 -0.000163 0.000881 -0.000175 0.000762 33O 1f+2 0.000034 0.000692 -0.000094 -0.000696 -0.000901 -0.000037 33O 1f-2 0.000364 -0.000471 0.000470 0.000180 0.001470 0.000976 33O 1f+3 0.000533 0.000386 0.000287 0.000020 0.000273 0.000898 33O 1f-3 -0.000137 -0.000249 0.000010 0.000578 0.001047 0.000680 34O 1s 0.000516 0.003798 -0.009577 -0.008588 -0.001133 0.004846 34O 2s 0.000024 0.008409 -0.023172 -0.019843 -0.001346 0.011398 34O 3s 0.022116 -0.000723 0.034419 0.009146 -0.028055 -0.011364 34O 4s -0.147217 -0.106699 0.071418 0.199656 0.176040 -0.086347 34O 5s 0.309196 0.620741 0.306844 -0.346150 -0.109670 0.264838 34O 1pz 0.026666 0.008051 -0.051058 -0.031987 -0.037013 0.018750 34O 1px -0.014356 -0.077422 -0.006899 0.091734 0.077497 -0.047798 34O 1py -0.052554 0.037771 0.032100 0.041948 0.021686 -0.016706 34O 2pz 0.035609 0.014422 -0.062398 -0.021410 -0.034956 0.032537 34O 2px -0.026640 -0.058908 0.002078 0.145573 0.128373 -0.043019 34O 2py -0.062935 0.040628 0.052487 0.028749 0.012687 -0.004096 34O 3pz -0.110942 0.042475 -0.072835 -0.218721 0.018059 -0.020452 34O 3px -0.008969 0.078273 -0.099119 -0.078198 0.484273 0.095457 34O 3py 0.150431 -0.048183 0.127289 0.230696 -0.132307 -0.205884 34O 1dz2 0.000375 -0.000870 0.000792 0.002107 0.001551 -0.000611 34O 1dxz -0.000176 0.000945 -0.001901 -0.000255 -0.000122 -0.001917 34O 1dyz 0.001616 -0.001011 -0.000189 0.000395 -0.000872 -0.000416 34O 1dx2y2 0.001055 0.000927 -0.001281 -0.003851 -0.003888 0.000387 34O 1dxy 0.001096 -0.002163 -0.000921 0.000891 -0.000401 0.000304 34O 2dz2 -0.001484 -0.015163 -0.000842 0.012964 -0.002770 -0.000507 34O 2dxz -0.006535 0.008869 0.001114 0.007074 0.006259 -0.007226 34O 2dyz 0.002994 -0.000984 -0.009902 -0.002836 0.003004 -0.003610 34O 2dx2y2 0.005683 0.023219 0.000037 -0.016296 0.002978 0.010492 34O 2dxy 0.009545 -0.012790 -0.001401 -0.007702 -0.016199 -0.002158 34O 1f0 -0.000188 -0.000533 -0.000315 -0.000010 -0.000413 -0.000245 34O 1f+1 -0.000237 -0.000479 -0.000296 -0.000126 -0.000846 0.000338 34O 1f-1 -0.000287 0.000064 -0.000080 0.000232 0.000382 -0.000341 34O 1f+2 -0.000767 0.000020 0.000149 0.001380 0.001076 -0.000224 34O 1f-2 -0.000091 -0.000544 -0.000267 0.001075 0.000264 -0.000595 34O 1f+3 -0.000165 -0.000333 -0.000686 -0.000543 -0.000530 -0.000069 34O 1f-3 -0.000616 0.000052 0.000197 0.001678 0.001999 0.000034 35O 1s -0.000404 -0.004640 -0.001116 0.004141 0.004424 0.006105 35O 2s -0.001956 -0.010829 -0.004034 0.009429 0.009357 0.013639 35O 3s 0.021579 0.011540 0.027995 -0.004131 0.014648 0.002130 35O 4s -0.112478 0.083428 -0.126920 -0.095368 -0.203062 -0.207176 35O 5s 0.020542 -0.678850 0.553148 0.146094 0.139125 0.644017 35O 1pz 0.038648 0.010831 0.051799 0.027461 0.037104 0.061968 35O 1px 0.002765 0.073494 0.001420 -0.036921 -0.084427 -0.097003 35O 1py 0.016580 0.013776 -0.024558 0.003951 0.004192 -0.020688 35O 2pz 0.045599 0.010242 0.070280 0.039331 0.039884 0.081797 35O 2px -0.021576 0.051804 0.015135 -0.032167 -0.123031 -0.112846 35O 2py 0.009220 -0.006083 -0.012369 0.031019 -0.013891 -0.033325 35O 3pz -0.145128 -0.099695 -0.342108 -0.099591 -0.083351 -0.082520 35O 3px -0.032405 -0.241520 -0.109136 -0.087493 -0.275885 -0.038409 35O 3py -0.109323 -0.175661 -0.248865 -0.215654 -0.157695 0.028482 35O 1dz2 -0.000817 -0.000223 0.000386 -0.000210 -0.002819 -0.001581 35O 1dxz 0.000169 -0.001974 0.002737 -0.001116 0.000169 -0.000206 35O 1dyz -0.001039 -0.001949 0.001284 -0.000060 -0.001293 0.000227 35O 1dx2y2 -0.000573 0.001038 0.001259 0.002397 0.001074 0.000611 35O 1dxy 0.000321 -0.001279 -0.000144 -0.000073 0.002823 0.002310 35O 2dz2 0.001681 0.017260 0.003614 -0.001565 0.000277 -0.005256 35O 2dxz -0.007741 -0.009119 -0.005129 -0.004952 -0.012281 -0.010374 35O 2dyz -0.004579 -0.005974 -0.006584 0.002928 -0.004076 -0.001864 35O 2dx2y2 -0.000987 -0.010464 0.001663 0.002741 0.001091 0.014853 35O 2dxy -0.005935 -0.028665 -0.005416 -0.008590 -0.002225 0.013393 35O 1f0 0.000466 0.000305 0.000427 0.000159 0.001116 0.001242 35O 1f+1 0.000011 0.000474 -0.000666 -0.000169 0.000372 0.000372 35O 1f-1 0.000740 0.000050 -0.000026 0.000071 0.000644 0.000813 35O 1f+2 -0.000460 0.000068 -0.000509 -0.000526 -0.000870 -0.001233 35O 1f-2 -0.000282 -0.000624 -0.000761 -0.000195 -0.000846 -0.000455 35O 1f+3 -0.000087 -0.000266 -0.000009 0.000184 -0.000843 -0.000603 35O 1f-3 -0.000063 0.001170 -0.000003 0.000527 0.000763 -0.000021 180 181 182 183 184 185 0.45550 0.45612 0.45995 0.46303 0.46551 0.46773 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.006117 -0.001030 0.015136 -0.005995 -0.002675 -0.000427 0Cu 2s -0.015596 0.006159 -0.047789 0.018746 0.009040 0.001061 0Cu 3s 0.054600 -0.003099 0.119336 -0.047589 -0.020085 -0.003857 0Cu 4s 0.028115 -0.046198 0.183229 -0.070457 -0.040245 -0.001675 0Cu 5s -0.809018 0.901519 -1.324907 0.578471 -0.057101 -0.055535 0Cu 6s -0.069365 0.020251 -1.934053 0.651438 0.388781 0.100585 0Cu 1pz -0.003433 -0.002236 -0.019096 -0.004347 0.000433 0.026305 0Cu 1px 0.011985 -0.009101 0.043402 -0.022177 -0.010413 0.006878 0Cu 1py 0.008023 0.003037 0.006904 0.001346 -0.008929 0.006327 0Cu 2pz 0.009733 0.006285 0.055326 0.012272 -0.001128 -0.075711 0Cu 2px -0.034715 0.026036 -0.126028 0.064015 0.030101 -0.019717 0Cu 2py -0.022809 -0.008947 -0.019898 -0.004012 0.025874 -0.017439 0Cu 3pz 0.003656 0.003022 0.007151 0.003317 -0.002297 -0.016691 0Cu 3px -0.002876 0.006627 -0.015773 0.011183 0.006615 -0.005250 0Cu 3py -0.008207 0.000726 -0.004738 0.001421 0.001643 -0.012582 0Cu 1dz2 0.008319 -0.006017 0.007970 0.000797 -0.001421 -0.003344 0Cu 1dxz -0.011252 0.006566 0.020563 -0.008035 -0.003878 -0.004022 0Cu 1dyz 0.003890 0.001162 0.002738 -0.000721 0.002470 -0.000619 0Cu 1dx2y2 -0.000694 -0.005971 -0.031891 0.016139 0.019895 -0.003425 0Cu 1dxy -0.019449 0.006416 -0.008973 -0.002565 -0.008910 -0.004080 0Cu 2dz2 0.001822 -0.002119 0.005296 -0.000031 -0.004497 -0.001290 0Cu 2dxz -0.013080 0.005000 0.010910 -0.004449 -0.003701 -0.006414 0Cu 2dyz -0.000415 0.000864 0.000374 0.000272 0.001173 -0.005551 0Cu 2dx2y2 0.006340 -0.003039 -0.014677 0.008171 0.013931 -0.005880 0Cu 2dxy -0.006041 0.000406 -0.004192 -0.003756 -0.003905 -0.002026 0Cu 3dz2 0.014341 0.005869 -0.021892 0.012737 0.032373 0.011941 0Cu 3dxz 0.056175 -0.004531 -0.032755 0.006532 0.011444 0.036611 0Cu 3dyz 0.018826 -0.001430 0.001671 -0.000886 0.007008 0.064861 0Cu 3dx2y2 -0.042588 -0.013737 0.035110 -0.023169 -0.039505 0.034439 0Cu 3dxy -0.026450 0.012397 0.008071 0.019540 -0.008987 0.015828 0Cu 4pz -0.172586 -0.004876 -0.242016 0.064048 0.046041 0.412177 0Cu 4px 0.309862 -0.260205 0.717905 -0.349855 -0.133593 0.121932 0Cu 4py 0.212317 -0.027936 0.178196 -0.065265 0.050623 0.215466 0Cu 4dz2 0.812830 -0.191510 -0.143581 -0.219393 0.389130 0.352867 0Cu 4dxz 1.260139 -0.176456 -0.118636 0.165486 0.697046 -0.623535 0Cu 4dyz 0.181295 -0.080182 -0.194280 0.081366 0.257198 0.828289 0Cu 4dx2y2 -1.821877 0.455406 0.118667 0.182384 -0.924566 0.098314 0Cu 4dxy -0.350477 -0.010710 0.243959 -0.057351 -0.061231 0.123790 0Cu 1f0 -0.000756 -0.000128 -0.000935 0.000209 0.000624 0.000753 0Cu 1f+1 0.000386 -0.000088 0.000781 -0.000410 0.000112 0.000229 0Cu 1f-1 -0.000152 -0.000023 0.000501 0.000428 0.000126 -0.000768 0Cu 1f+2 0.000336 -0.000337 0.001165 -0.000899 -0.000033 0.000570 0Cu 1f-2 0.000308 -0.000182 0.000658 -0.000214 0.000180 -0.000653 0Cu 1f+3 0.000562 -0.000017 0.001494 -0.000255 -0.000373 -0.000092 0Cu 1f-3 0.000950 -0.000121 0.000945 -0.000582 -0.000068 0.000261 1Cu 1s -0.005128 0.003224 -0.015222 0.005982 0.002658 0.000139 1Cu 2s 0.016186 -0.005617 0.048695 -0.019048 -0.009154 -0.000655 1Cu 3s -0.040381 0.033242 -0.118834 0.046862 0.019642 0.000725 1Cu 4s -0.059139 -0.016564 -0.187789 0.072824 0.041187 0.004239 1Cu 5s 1.253902 0.049387 1.345100 -0.606795 0.059632 -0.149527 1Cu 6s 0.097646 0.062377 1.883385 -0.621565 -0.386023 0.063846 1Cu 1pz -0.002146 0.004143 -0.017976 -0.000995 -0.000818 -0.025422 1Cu 1px 0.015073 -0.000772 0.043165 -0.020793 -0.010723 -0.008714 1Cu 1py 0.003061 -0.007769 0.006878 0.000830 -0.009290 -0.005562 1Cu 2pz 0.006206 -0.011640 0.051980 0.002535 0.002461 0.072747 1Cu 2px -0.043374 0.002452 -0.125108 0.059850 0.030991 0.024870 1Cu 2py -0.008495 0.022163 -0.019859 -0.002459 0.026635 0.015150 1Cu 3pz 0.001039 -0.005357 0.007243 0.001818 -0.001653 0.018775 1Cu 3px -0.007162 -0.002993 -0.017457 0.011738 0.006607 0.007115 1Cu 3py -0.005660 0.006217 -0.004303 0.001269 0.004409 0.012883 1Cu 1dz2 -0.010239 0.001065 -0.007208 -0.001092 0.000995 -0.004374 1Cu 1dxz 0.012506 -0.005196 -0.019368 0.007672 0.003492 -0.002653 1Cu 1dyz -0.001818 0.003818 -0.002084 0.000786 -0.002779 -0.000309 1Cu 1dx2y2 -0.004612 -0.003196 0.029801 -0.015697 -0.019227 -0.004176 1Cu 1dxy 0.017808 -0.009692 0.008024 0.003278 0.008301 -0.004431 1Cu 2dz2 -0.003087 -0.000516 -0.005490 -0.000240 0.004524 -0.002160 1Cu 2dxz 0.012301 -0.006949 -0.010875 0.005300 0.003268 -0.006012 1Cu 2dyz 0.000654 0.000580 -0.000203 0.000094 -0.001934 -0.005473 1Cu 2dx2y2 -0.006654 0.003174 0.014575 -0.008089 -0.014409 -0.006021 1Cu 2dxy 0.004556 -0.004167 0.004269 0.003945 0.003863 -0.002020 1Cu 3dz2 -0.005389 0.015596 0.020849 -0.010009 -0.031910 0.013782 1Cu 3dxz -0.039329 0.040295 0.027376 -0.010999 -0.008169 0.036744 1Cu 3dyz -0.011761 0.011237 -0.000938 -0.002390 -0.001230 0.063802 1Cu 3dx2y2 0.019098 -0.043321 -0.028518 0.018546 0.042227 0.033897 1Cu 3dxy 0.028108 -0.011944 -0.006332 -0.020248 0.008328 0.013018 1Cu 4pz -0.133665 0.135142 -0.229637 0.111657 0.030235 -0.400158 1Cu 4px 0.408297 -0.026108 0.728479 -0.343153 -0.130168 -0.167374 1Cu 4py 0.157534 -0.133579 0.172131 -0.071003 0.014601 -0.225264 1Cu 4dz2 -0.653415 0.481756 0.127138 0.158758 -0.361159 0.420642 1Cu 4dxz -0.993350 0.833219 0.151462 -0.111812 -0.724364 -0.537712 1Cu 4dyz -0.168673 0.086566 0.224171 -0.124153 -0.197168 0.868410 1Cu 4dx2y2 1.539174 -1.042667 -0.102362 -0.133364 0.914442 0.002123 1Cu 4dxy 0.224078 -0.284015 -0.229801 0.029620 0.056716 0.129283 1Cu 1f0 -0.000441 0.000622 -0.000909 0.000317 0.000559 -0.000710 1Cu 1f+1 0.000319 -0.000200 0.000773 -0.000353 0.000090 -0.000248 1Cu 1f-1 -0.000023 0.000114 0.000443 0.000327 0.000148 0.000741 1Cu 1f+2 0.000440 0.000039 0.001154 -0.000770 -0.000056 -0.000658 1Cu 1f-2 0.000376 -0.000075 0.000655 -0.000233 0.000222 0.000579 1Cu 1f+3 0.000415 -0.000360 0.001432 -0.000285 -0.000375 0.000066 1Cu 1f-3 0.000729 -0.000554 0.000917 -0.000552 -0.000051 -0.000299 2C 1s -0.002980 0.003007 0.002788 -0.005642 0.019736 -0.007635 2C 2s -0.007117 0.005124 0.006169 -0.011837 0.042459 -0.016602 2C 3s 0.007531 0.044640 0.004882 -0.005829 0.032417 -0.015360 2C 4s 0.019804 -0.429116 -0.109461 0.316400 -0.992391 0.356876 2C 5s 1.099707 3.553082 -0.831678 -3.017380 2.741232 -0.184752 2C 1pz -0.071648 -0.015746 0.051360 0.031827 0.069553 -0.105220 2C 1px 0.021313 -0.067131 0.001980 0.021065 0.088363 0.045381 2C 1py 0.098294 0.101176 -0.068859 -0.052446 -0.101964 0.119383 2C 2pz -0.325566 -0.122248 0.186407 0.072112 0.305729 -0.383075 2C 2px 0.102181 -0.303454 0.022734 0.076381 0.376670 0.186464 2C 2py 0.408687 0.387924 -0.299894 -0.271728 -0.404922 0.481810 2C 3pz 0.658971 0.931770 -0.372767 -0.634249 -0.218682 0.783725 2C 3px 0.171049 0.561350 -0.303192 -0.125581 -0.374738 -0.031400 2C 3py -0.466748 -0.452720 0.330058 -0.109992 1.219720 -1.145533 2C 1dz2 -0.002089 -0.003083 -0.000286 0.000167 0.003214 -0.002139 2C 1dxz -0.002484 -0.003264 0.003635 -0.000685 0.002785 -0.001486 2C 1dyz 0.002406 0.002358 -0.003007 -0.001292 -0.006190 0.003816 2C 1dx2y2 -0.000587 0.000406 -0.000026 -0.000060 -0.000578 -0.001970 2C 1dxy 0.002426 0.000496 0.000239 -0.001435 -0.003207 0.004982 2C 2dz2 0.024077 0.003238 -0.029739 -0.078321 0.020695 0.020806 2C 2dxz 0.020145 0.021486 -0.024111 -0.045850 -0.011496 -0.028466 2C 2dyz -0.033734 -0.039113 0.026501 0.030571 0.052229 -0.005845 2C 2dx2y2 0.023816 0.008862 -0.010975 -0.018020 0.009248 -0.001106 2C 2dxy -0.024300 0.005010 0.016319 0.007394 0.005034 -0.042126 2C 1f0 0.005629 -0.001331 -0.002951 -0.002118 -0.002608 0.009654 2C 1f+1 -0.008180 -0.003784 0.004388 0.003968 0.005787 -0.010034 2C 1f-1 0.001998 0.000424 -0.003023 -0.002002 -0.009812 0.003661 2C 1f+2 0.005441 0.009855 -0.004820 -0.005281 -0.007548 0.002496 2C 1f-2 0.007184 -0.000000 -0.004557 -0.000585 -0.011675 0.008006 2C 1f+3 0.002683 0.001219 -0.000419 -0.003699 0.007673 0.002181 2C 1f-3 -0.004725 -0.009753 0.004365 0.007441 0.001925 -0.002580 3C 1s -0.012122 0.007181 0.009618 0.017657 0.000233 0.005537 3C 2s -0.026487 0.014099 0.020560 0.037878 0.000318 0.011924 3C 3s 0.004485 0.046633 0.017573 0.035872 -0.000788 0.012374 3C 4s 0.425523 -0.620232 -0.499227 -0.916077 -0.061667 -0.252149 3C 5s -1.332247 3.853590 2.767505 2.007541 1.494857 -0.073379 3C 1pz -0.053234 0.170859 -0.011840 -0.124593 0.027092 -0.094852 3C 1px 0.028725 -0.010782 -0.017756 -0.023239 0.030626 0.004291 3C 1py 0.011048 0.055719 -0.034162 -0.106132 0.045490 -0.077293 3C 2pz -0.261843 0.692340 -0.034150 -0.516927 0.147576 -0.392969 3C 2px 0.114471 -0.063987 -0.052076 -0.105292 0.156340 0.010479 3C 2py 0.141886 0.255287 -0.156845 -0.433764 0.156623 -0.268522 3C 3pz 0.116359 -0.912169 0.509090 1.166016 0.074256 0.914205 3C 3px -0.143092 0.083133 0.210626 0.357272 -0.044732 0.205234 3C 3py 0.195414 -1.166411 -0.291545 0.529168 -0.321505 0.687444 3C 1dz2 -0.001021 0.003672 -0.001191 -0.000846 -0.000575 -0.001211 3C 1dxz 0.001078 -0.002339 0.000985 0.000133 0.000045 -0.000012 3C 1dyz 0.000472 -0.004413 0.002529 0.007181 -0.001464 0.004017 3C 1dx2y2 -0.001533 0.005008 -0.000600 -0.004610 -0.000614 -0.002223 3C 1dxy -0.000286 0.000345 -0.000675 0.001844 -0.000370 0.002209 3C 2dz2 0.019154 -0.034826 -0.014749 -0.002643 -0.045409 0.009049 3C 2dxz -0.020212 0.005926 -0.004877 0.002683 -0.010771 -0.015384 3C 2dyz 0.033263 0.038222 -0.012128 -0.049931 0.052934 -0.014273 3C 2dx2y2 0.030528 -0.019935 -0.028836 0.016098 -0.058460 0.009623 3C 2dxy 0.017509 0.000404 0.003018 -0.020443 -0.010956 -0.007611 3C 1f0 -0.000303 -0.002700 0.001324 0.007299 -0.004757 0.004163 3C 1f+1 0.008902 -0.016425 -0.003268 0.000963 -0.004662 0.005056 3C 1f-1 0.003569 0.002646 -0.002852 -0.009227 0.003646 -0.004255 3C 1f+2 -0.002889 0.000206 0.004876 0.013471 -0.002301 0.006849 3C 1f-2 -0.000806 0.010577 -0.000265 -0.007139 0.003332 -0.005848 3C 1f+3 -0.000791 -0.000725 -0.002632 -0.003395 -0.001581 -0.001858 3C 1f-3 0.001580 0.006046 -0.002252 -0.007781 0.002776 -0.003998 4C 1s -0.004956 -0.008954 -0.002833 0.002715 -0.013223 0.005631 4C 2s -0.010455 -0.019314 -0.005848 0.006414 -0.027582 0.011872 4C 3s 0.004386 -0.013826 0.004512 -0.021268 0.012296 0.036648 4C 4s 0.166140 0.485532 0.091164 -0.024379 0.505373 -0.493712 4C 5s -1.460325 -2.359485 0.213978 1.701881 -2.344962 -0.779144 4C 1pz -0.008532 0.057626 -0.000631 0.043923 -0.027374 0.012133 4C 1px 0.049169 -0.019023 0.044825 -0.001460 -0.009978 0.002694 4C 1py 0.040865 0.001519 0.004486 -0.038251 0.034243 -0.042480 4C 2pz -0.117624 0.080933 -0.123665 0.151378 -0.058101 0.007857 4C 2px 0.266966 -0.079050 0.448890 -0.117096 -0.036425 -0.078952 4C 2py 0.135793 -0.018319 0.048722 -0.174356 0.043938 -0.121331 4C 3pz 0.823898 0.996381 -1.103473 -1.276374 0.316337 -0.056545 4C 3px -0.882145 0.763304 1.038431 -0.710251 -0.870601 -0.274858 4C 3py -0.249192 0.995877 -0.003149 -0.357201 -0.438929 0.210673 4C 1dz2 0.005093 0.004650 -0.005228 0.000580 -0.004787 0.004302 4C 1dxz 0.004482 0.004353 0.004074 -0.003002 -0.006092 0.001217 4C 1dyz -0.001345 -0.000073 0.001340 -0.000745 0.006536 -0.002010 4C 1dx2y2 -0.001116 0.000460 0.000279 0.000471 -0.002171 0.002572 4C 1dxy -0.002431 0.000492 0.005566 -0.001290 0.000397 -0.002303 4C 2dz2 0.025608 0.034948 -0.070659 0.041839 -0.023097 0.073793 4C 2dxz 0.071298 0.022866 0.102269 -0.012550 0.006892 0.005197 4C 2dyz 0.004227 0.035052 -0.005751 -0.001981 -0.043213 -0.027058 4C 2dx2y2 -0.023008 0.028464 -0.013752 -0.002406 -0.070698 -0.029619 4C 2dxy 0.044009 0.009923 0.043198 -0.025107 -0.034086 0.028994 4C 1f0 0.000235 -0.002661 -0.000166 0.003731 0.002217 0.000439 4C 1f+1 0.001658 -0.002543 0.003610 -0.000772 0.001007 0.006121 4C 1f-1 -0.002622 -0.002419 -0.003352 0.000510 -0.000181 0.001376 4C 1f+2 -0.006667 0.002681 -0.002098 0.004805 -0.002180 -0.003175 4C 1f-2 0.000781 -0.001703 0.006582 -0.000741 0.000083 0.003419 4C 1f+3 -0.003821 0.000905 -0.003543 -0.000408 -0.002175 0.002271 4C 1f-3 -0.001778 -0.000902 -0.004545 0.001302 0.002114 0.005985 5C 1s 0.006161 -0.010160 -0.007293 -0.012590 0.001343 -0.005703 5C 2s 0.013135 -0.021729 -0.015575 -0.026374 0.002115 -0.012364 5C 3s -0.026119 -0.001766 0.011366 0.010559 0.009275 -0.020967 5C 4s -0.073089 0.424319 0.229529 0.496298 -0.057656 0.411674 5C 5s 1.150364 -2.845015 -1.742167 -1.817127 -0.476222 0.865938 5C 1pz -0.002732 0.003465 0.011453 0.030741 0.042394 0.046869 5C 1px 0.050661 -0.015471 0.026967 -0.005924 0.015959 -0.015451 5C 1py 0.024841 -0.057121 0.014209 0.008061 0.051459 -0.007246 5C 2pz -0.089755 0.034460 -0.087565 0.068780 0.148429 0.061808 5C 2px 0.279629 -0.100093 0.407990 -0.149807 0.068946 0.084889 5C 2py 0.105152 -0.075812 0.138801 0.001233 0.108206 -0.015352 5C 3pz 0.243259 0.417735 0.037940 -0.191746 0.119750 -0.233007 5C 3px -0.877783 0.886958 1.385568 -0.439524 -0.496485 -0.031136 5C 3py -0.245828 -0.717479 -0.719819 0.268995 -1.172989 -0.047514 5C 1dz2 0.000811 -0.004588 -0.001564 0.004769 0.001257 0.002924 5C 1dxz -0.002754 0.002089 0.005185 -0.000549 -0.001690 0.001809 5C 1dyz 0.002017 0.002708 0.000583 -0.008200 -0.000122 -0.001788 5C 1dx2y2 0.004284 -0.007425 0.005285 0.005284 -0.000483 0.002398 5C 1dxy 0.002237 -0.002985 -0.008053 0.001746 0.002684 -0.003316 5C 2dz2 -0.045840 -0.014336 -0.012142 0.079287 0.001286 0.004411 5C 2dxz 0.048415 -0.037352 0.071699 0.020929 -0.010284 0.019791 5C 2dyz -0.055898 -0.006227 0.056941 0.021086 -0.032989 0.027194 5C 2dx2y2 -0.008711 -0.052701 0.077243 -0.035175 0.018009 0.088637 5C 2dxy -0.072446 -0.023115 -0.083370 0.050072 -0.001712 -0.045942 5C 1f0 0.003275 0.000713 0.003366 0.000218 0.000167 0.001207 5C 1f+1 -0.004497 0.001364 -0.003645 0.003420 -0.000858 -0.005579 5C 1f-1 0.001604 -0.002559 0.002451 0.000205 -0.004667 0.001979 5C 1f+2 -0.001196 0.002228 0.001235 -0.000766 -0.000569 0.001299 5C 1f-2 -0.001764 0.002197 -0.008428 0.002965 -0.001325 -0.000102 5C 1f+3 -0.005035 -0.000537 -0.000986 0.001417 -0.002476 -0.004227 5C 1f-3 0.001415 -0.000056 0.003444 -0.002417 0.000211 0.004035 6C 1s -0.011672 -0.002581 0.007856 0.012587 -0.001488 -0.004314 6C 2s -0.024890 -0.005534 0.016859 0.026298 -0.002412 -0.009487 6C 3s 0.013654 -0.020213 -0.016816 -0.006052 -0.010618 -0.021788 6C 4s 0.377245 0.241891 -0.215070 -0.526104 0.072544 0.360649 6C 5s -2.854672 -1.116803 1.961181 1.729879 0.571561 1.059310 6C 1pz -0.004823 -0.000454 0.009321 0.032884 0.039603 -0.045898 6C 1px 0.044699 -0.026575 0.027403 -0.004842 0.017096 0.012810 6C 1py 0.061675 0.021628 0.013621 0.007912 0.050769 0.003122 6C 2pz -0.086866 0.040506 -0.087746 0.072107 0.148880 -0.062150 6C 2px 0.270495 -0.125798 0.396118 -0.147091 0.048877 -0.112824 6C 2py 0.133393 -0.021409 0.139007 0.000297 0.103275 0.004533 6C 3pz -0.146182 -0.490811 0.073416 -0.186936 0.168887 0.245573 6C 3px -1.193126 0.092256 1.384328 -0.462099 -0.489371 0.042431 6C 3py 0.330364 0.678686 -0.755785 0.248630 -1.211149 0.089005 6C 1dz2 -0.003737 -0.002379 0.001514 -0.004975 -0.001133 0.002798 6C 1dxz 0.003095 -0.000708 -0.005276 0.000740 0.001940 0.001773 6C 1dyz 0.000470 0.003090 -0.000786 0.008430 0.000127 -0.001154 6C 1dx2y2 -0.008487 -0.002064 -0.004513 -0.005407 0.000823 0.002409 6C 1dxy -0.003427 -0.000150 0.007978 -0.001951 -0.002849 -0.003118 6C 2dz2 0.018556 -0.042481 0.009653 -0.078979 -0.000650 -0.000155 6C 2dxz -0.060346 0.010411 -0.070492 -0.020930 0.014536 0.019649 6C 2dyz 0.030861 -0.046047 -0.058398 -0.019847 0.038425 0.021936 6C 2dx2y2 -0.035296 -0.044659 -0.069603 0.031073 -0.008138 0.093964 6C 2dxy 0.032845 -0.065083 0.081059 -0.045087 -0.010615 -0.051249 6C 1f0 0.001621 -0.002798 0.003395 0.000293 -0.000270 -0.001310 6C 1f+1 -0.004043 0.002224 -0.003077 0.002990 -0.000268 0.005900 6C 1f-1 0.002886 0.000622 0.002260 0.000380 -0.004831 -0.001692 6C 1f+2 -0.002559 -0.000487 0.001322 -0.000545 -0.000418 -0.001230 6C 1f-2 -0.003152 -0.000407 -0.008639 0.003077 -0.000886 0.000519 6C 1f+3 -0.002845 0.004079 -0.000312 0.001155 -0.001893 0.004669 6C 1f-3 0.000835 -0.000732 0.003056 -0.001878 0.000159 -0.004313 7C 1s -0.003295 -0.009230 0.003866 -0.003118 0.013369 0.005181 7C 2s -0.007275 -0.019743 0.008168 -0.007340 0.027883 0.010905 7C 3s -0.013642 -0.006049 -0.007603 0.023046 -0.009615 0.038334 7C 4s 0.252893 0.426749 -0.123749 0.032220 -0.525616 -0.481086 7C 5s -0.860817 -2.580398 0.007871 -1.645204 2.203391 -0.775645 7C 1pz -0.048443 -0.031835 -0.000530 0.042517 -0.027963 -0.007056 7C 1px 0.045312 -0.023332 0.046635 0.000551 -0.007096 -0.002121 7C 1py 0.026863 -0.029388 0.005880 -0.040737 0.038088 0.036734 7C 2pz -0.143542 0.029010 -0.121661 0.151599 -0.056921 0.009976 7C 2px 0.249378 -0.128941 0.445974 -0.113756 -0.030133 0.064283 7C 2py 0.111521 -0.081737 0.050766 -0.179304 0.052707 0.101832 7C 3pz -0.275402 -1.276928 -0.988352 -1.277820 0.263286 0.120430 7C 3px -1.117804 0.219793 1.049758 -0.729239 -0.865474 0.346965 7C 3py -0.957362 -0.457331 0.068240 -0.343498 -0.490990 -0.056584 7C 1dz2 0.000307 0.006977 0.004700 -0.000757 0.004697 0.003384 7C 1dxz -0.000205 0.006099 -0.004065 0.003436 0.006624 0.001254 7C 1dyz 0.000918 -0.001198 -0.001463 0.000808 -0.006431 -0.001770 7C 1dx2y2 0.001200 -0.000249 0.000204 -0.000792 0.002488 0.002773 7C 1dxy 0.001600 -0.001978 -0.005313 0.001367 -0.000405 -0.002081 7C 2dz2 0.013176 0.047591 0.072068 -0.043138 0.027906 0.070730 7C 2dxz -0.037106 0.061914 -0.103235 0.010717 -0.008478 0.009851 7C 2dyz 0.023309 0.025402 0.006486 0.002865 0.037797 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-0.000400 -0.000451 0.000254 33O 1f+3 -0.000034 0.000177 -0.000470 0.000171 0.000031 0.000328 33O 1f-3 0.000425 0.000087 0.000648 -0.000060 -0.000639 -0.000163 34O 1s 0.001290 0.005077 0.002181 -0.001794 -0.001501 -0.003753 34O 2s 0.002825 0.012562 0.005700 -0.004198 -0.003830 -0.009480 34O 3s 0.000060 -0.022069 -0.018223 0.005317 0.009133 0.024553 34O 4s -0.072979 -0.012505 -0.010010 0.037228 -0.007391 -0.009509 34O 5s 0.547175 -0.435929 0.604340 -0.620768 0.143763 -0.061036 34O 1pz 0.009229 -0.006272 0.045450 -0.045905 0.006381 0.011189 34O 1px -0.039947 -0.003441 0.011369 0.026468 -0.009867 -0.003589 34O 1py -0.043990 0.004949 -0.046060 0.029489 -0.010993 0.017308 34O 2pz 0.000573 -0.014956 0.040131 -0.061280 0.015177 0.014600 34O 2px -0.010549 -0.032726 0.055047 -0.003177 -0.001111 -0.034617 34O 2py -0.063169 0.036735 -0.034065 0.063171 -0.057818 0.018482 34O 3pz -0.083890 0.163820 0.034914 0.047315 -0.120676 -0.026403 34O 3px 0.104982 0.014145 0.495234 -0.156687 -0.105347 -0.370093 34O 3py 0.084671 -0.356316 -0.291308 -0.132359 0.391454 0.216919 34O 1dz2 0.000754 -0.000922 0.002238 0.000221 -0.000519 -0.000200 34O 1dxz 0.000517 0.000315 0.002171 -0.000313 0.000271 -0.001206 34O 1dyz -0.000983 -0.000763 -0.002240 0.000870 0.000553 0.001049 34O 1dx2y2 -0.001442 0.001119 -0.005729 0.001223 0.000924 0.002855 34O 1dxy 0.001722 0.000850 0.001230 0.002438 -0.000179 -0.000300 34O 2dz2 -0.012461 0.000554 -0.007926 0.005742 -0.001440 0.017017 34O 2dxz -0.007384 0.002098 0.002810 0.004974 -0.002991 -0.000642 34O 2dyz -0.007867 0.006759 -0.004932 0.007658 0.000044 -0.007809 34O 2dx2y2 0.010055 -0.003825 0.008406 -0.009081 -0.000511 -0.009629 34O 2dxy -0.002792 -0.000095 -0.006612 0.003305 0.006764 0.010266 34O 1f0 0.000092 0.000003 -0.000355 -0.000004 -0.000090 0.000218 34O 1f+1 -0.000753 0.000299 -0.001355 0.000138 -0.000037 0.000809 34O 1f-1 0.000332 0.000036 0.000605 0.000231 0.000154 -0.000065 34O 1f+2 -0.000196 -0.000103 0.000446 0.000258 -0.000018 -0.000004 34O 1f-2 0.000159 -0.000234 0.000122 0.000357 0.000158 0.000217 34O 1f+3 -0.000706 0.000779 -0.000591 0.000455 0.000002 0.000544 34O 1f-3 0.000307 -0.000461 0.001571 -0.000866 -0.000456 -0.001111 35O 1s -0.000243 0.004120 0.001639 -0.000898 -0.002589 -0.005372 35O 2s -0.000275 0.009971 0.004571 -0.002344 -0.006091 -0.012357 35O 3s -0.005907 -0.012475 -0.019595 0.007155 0.006067 0.005147 35O 4s 0.028948 -0.046127 0.013967 0.006188 0.050156 0.112981 35O 5s -0.037173 -0.202116 0.464241 -0.305628 -0.459874 0.188171 35O 1pz 0.014325 -0.006807 0.062912 -0.038300 -0.035800 -0.022492 35O 1px 0.019673 -0.036481 0.008716 0.004985 0.041151 0.027082 35O 1py 0.014588 -0.016539 0.018005 -0.021489 -0.009281 -0.038870 35O 2pz 0.031881 -0.055970 0.026519 -0.061362 -0.050769 -0.047162 35O 2px 0.046786 -0.072909 0.044067 -0.014836 0.039074 0.040077 35O 2py 0.015852 -0.038565 0.012964 -0.024532 -0.014990 -0.047905 35O 3pz -0.166498 0.477067 0.441495 0.079763 -0.049997 0.191562 35O 3px 0.001807 -0.031004 0.518566 -0.165077 -0.115822 0.359071 35O 3py -0.018635 0.157190 0.448256 -0.113379 -0.129531 0.273871 35O 1dz2 0.000739 -0.000851 0.004259 -0.001772 -0.000462 0.000478 35O 1dxz -0.000803 -0.002459 -0.000988 0.000072 -0.002163 -0.002030 35O 1dyz 0.000633 -0.000388 0.001565 -0.000787 -0.001466 -0.001574 35O 1dx2y2 -0.000676 0.000764 -0.003420 0.001907 -0.000445 0.000365 35O 1dxy -0.000385 0.000893 -0.004252 0.000624 -0.000119 -0.002272 35O 2dz2 0.002327 -0.004843 -0.005630 -0.001662 0.002072 -0.006800 35O 2dxz -0.001487 -0.002805 0.001762 0.002289 -0.000397 0.000719 35O 2dyz 0.003741 -0.001231 0.007597 0.001304 -0.003412 -0.000147 35O 2dx2y2 0.000378 0.000057 0.007627 -0.002647 -0.011691 0.009077 35O 2dxy -0.000535 0.005281 0.012089 -0.002290 -0.002514 0.017382 35O 1f0 -0.000085 0.000621 -0.000922 0.000185 0.000633 -0.000478 35O 1f+1 -0.000558 0.000829 -0.000873 -0.000059 0.000139 -0.000544 35O 1f-1 -0.000364 0.000508 -0.000540 -0.000065 -0.000453 -0.000417 35O 1f+2 0.000468 -0.000564 0.000841 -0.000489 0.000380 0.000067 35O 1f-2 0.000176 -0.000021 0.001072 -0.000500 -0.000548 0.000681 35O 1f+3 -0.000072 0.000050 0.000214 -0.000176 0.000417 0.000364 35O 1f-3 -0.000794 0.000432 -0.001746 0.000646 -0.000254 -0.001278 186 187 188 189 190 191 0.47480 0.48236 0.48594 0.48780 0.51221 0.51655 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000014 -0.002084 0.001594 0.000917 0.001536 -0.002787 0Cu 2s 0.000574 0.006501 -0.001247 -0.001025 -0.004761 0.009093 0Cu 3s 0.000806 -0.016582 0.019091 0.010453 0.012276 -0.021503 0Cu 4s -0.006378 -0.024646 -0.025468 -0.010979 0.018015 -0.038084 0Cu 5s 0.114196 0.164623 1.216717 0.598652 0.091722 -0.057964 0Cu 6s 0.009831 0.067067 -0.711490 -0.358795 -0.025800 0.172482 0Cu 1pz 0.038893 0.004396 0.006329 0.000797 0.008884 0.016891 0Cu 1px 0.012303 -0.008492 0.006049 0.002463 0.008267 0.000610 0Cu 1py 0.004483 -0.000059 -0.031303 -0.013155 -0.013110 0.008364 0Cu 2pz -0.111276 -0.012113 -0.017826 -0.001054 -0.028540 -0.050870 0Cu 2px -0.035262 0.024222 -0.019081 -0.007558 -0.025004 -0.001639 0Cu 2py -0.012597 0.000197 0.088808 0.037121 0.039094 -0.026619 0Cu 3pz -0.032963 -0.007707 -0.008689 -0.014456 0.028420 0.014316 0Cu 3px -0.009671 0.008785 0.014637 0.003602 0.008840 -0.002605 0Cu 3py -0.006345 -0.000357 0.036541 0.017793 -0.006594 0.024021 0Cu 1dz2 0.009287 0.002096 0.002276 -0.006027 -0.010387 -0.002595 0Cu 1dxz -0.005340 -0.014871 -0.002775 -0.010915 0.007572 0.013643 0Cu 1dyz -0.003283 -0.000283 -0.011068 0.012265 0.001800 0.001305 0Cu 1dx2y2 0.002406 0.004840 0.013500 -0.002588 0.019040 -0.018368 0Cu 1dxy -0.001748 -0.008914 0.006742 0.006569 0.000553 0.005248 0Cu 2dz2 0.011468 0.005868 -0.000487 -0.003238 0.003947 0.004295 0Cu 2dxz -0.008160 -0.013402 -0.001836 -0.005554 -0.009129 -0.002775 0Cu 2dyz 0.000458 0.002567 -0.007770 0.010741 -0.003784 0.002545 0Cu 2dx2y2 -0.000464 0.003304 0.008013 -0.000125 0.002012 -0.010197 0Cu 2dxy 0.001726 -0.003605 0.003845 0.005111 0.007127 -0.011432 0Cu 3dz2 -0.067878 -0.047696 0.015222 -0.014855 -0.067841 -0.032226 0Cu 3dxz 0.052726 0.061453 -0.002621 0.004566 0.080721 0.070991 0Cu 3dyz -0.034564 -0.049068 0.045603 -0.079150 0.017437 -0.012027 0Cu 3dx2y2 0.009179 -0.011352 0.000821 -0.005797 0.049944 0.002463 0Cu 3dxy -0.026024 -0.017612 -0.006177 -0.036917 -0.046403 0.089983 0Cu 4pz 0.759171 0.101425 0.205195 0.253650 -0.403167 -0.164520 0Cu 4px 0.210704 -0.210994 -0.313148 -0.098857 -0.166022 0.122388 0Cu 4py 0.116535 0.014163 -0.826065 -0.393179 0.027694 -0.354594 0Cu 4dz2 0.657885 -0.407982 0.554583 0.403409 0.284044 -0.198917 0Cu 4dxz -0.924722 -0.353597 0.931730 0.316880 0.329459 -0.679803 0Cu 4dyz -0.406363 -1.922864 0.021813 -0.456994 0.202756 -0.044233 0Cu 4dx2y2 -0.388467 -0.560068 -1.685460 -0.909029 -0.479918 0.635952 0Cu 4dxy -0.228630 -0.722438 0.498635 0.079801 -0.058667 0.246965 0Cu 1f0 0.000410 0.000112 0.000661 -0.000070 0.002295 -0.000218 0Cu 1f+1 0.000492 -0.000775 0.000099 -0.000307 0.001084 0.000829 0Cu 1f-1 -0.001365 0.000280 0.000001 0.000130 -0.000278 -0.002186 0Cu 1f+2 0.000873 0.000095 0.000472 0.000204 0.001114 0.000705 0Cu 1f-2 -0.000036 -0.000534 0.000306 -0.000019 0.000300 -0.000423 0Cu 1f+3 -0.000517 -0.000261 -0.000246 -0.000105 -0.000865 -0.000164 0Cu 1f-3 -0.000086 0.000234 -0.000121 -0.000011 -0.000545 0.001538 1Cu 1s -0.000070 0.002005 0.001736 0.000744 0.001512 -0.002558 1Cu 2s 0.000773 -0.006416 -0.001690 -0.000493 -0.004605 0.008160 1Cu 3s 0.000405 0.015656 0.020215 0.009070 0.012222 -0.020047 1Cu 4s -0.007307 0.025090 -0.023891 -0.012916 0.016627 -0.032359 1Cu 5s 0.099911 -0.187889 1.200626 0.628041 0.099886 -0.130913 1Cu 6s 0.033699 -0.032561 -0.683419 -0.378785 -0.026350 0.221538 1Cu 1pz -0.038392 0.006739 -0.005895 -0.001300 -0.009182 -0.014781 1Cu 1px -0.011831 -0.007655 -0.006867 -0.001724 -0.008278 -0.001070 1Cu 1py -0.004272 -0.000448 0.030193 0.012656 0.012511 -0.008451 1Cu 2pz 0.109266 -0.018821 0.016527 0.002437 0.029154 0.044688 1Cu 2px 0.033711 0.021739 0.021296 0.005464 0.024913 0.002823 1Cu 2py 0.011894 0.001292 -0.085175 -0.035496 -0.037148 0.026552 1Cu 3pz 0.035955 -0.009316 0.008477 0.015302 -0.026053 -0.015549 1Cu 3px 0.010517 0.008938 -0.013081 -0.004672 -0.007914 0.004296 1Cu 3py 0.006940 0.000282 -0.038389 -0.018663 0.005456 -0.020516 1Cu 1dz2 0.008256 -0.002077 0.001662 -0.005802 -0.012127 -0.006093 1Cu 1dxz -0.003218 0.014852 -0.001636 -0.012555 0.009384 0.021415 1Cu 1dyz -0.003322 0.001956 -0.010872 0.014054 0.003509 0.000254 1Cu 1dx2y2 0.003850 -0.005129 0.013622 -0.002178 0.021922 -0.020771 1Cu 1dxy -0.001119 0.009612 0.005784 0.005801 -0.002462 0.012749 1Cu 2dz2 0.010799 -0.005918 -0.001137 -0.002464 0.002661 0.002293 1Cu 2dxz -0.007154 0.013850 -0.000912 -0.006775 -0.007674 0.002121 1Cu 2dyz 0.000212 -0.000889 -0.008016 0.012180 -0.002743 0.001671 1Cu 2dx2y2 0.000383 -0.003652 0.007888 0.000170 0.003919 -0.012194 1Cu 2dxy 0.002107 0.004323 0.003471 0.004929 0.005233 -0.005956 1Cu 3dz2 -0.065079 0.046934 0.017966 -0.018561 -0.064197 -0.030305 1Cu 3dxz 0.050923 -0.062525 -0.006044 0.008095 0.077369 0.058365 1Cu 3dyz -0.031702 0.038089 0.046885 -0.080446 0.016141 -0.010499 1Cu 3dx2y2 0.007776 0.010015 0.001940 -0.006337 0.045465 0.010893 1Cu 3dxy -0.026540 0.013256 -0.005489 -0.036440 -0.042071 0.075602 1Cu 4pz -0.757734 0.136383 -0.188115 -0.264043 0.371580 0.191375 1Cu 4px -0.209408 -0.208546 0.291064 0.125706 0.153456 -0.153606 1Cu 4py -0.121608 -0.000958 0.818264 0.391714 -0.016200 0.281345 1Cu 4dz2 0.674574 0.377006 0.579186 0.363127 0.288785 -0.221579 1Cu 4dxz -0.873140 0.364790 0.960842 0.280463 0.340734 -0.630888 1Cu 4dyz -0.344946 1.913165 0.143117 -0.604356 0.199687 -0.020417 1Cu 4dx2y2 -0.416343 0.608257 -1.649182 -0.917258 -0.499047 0.659861 1Cu 4dxy -0.224649 0.712429 0.519649 0.025818 -0.092847 0.258745 1Cu 1f0 -0.000362 0.000168 -0.000606 0.000079 -0.002221 0.000187 1Cu 1f+1 -0.000444 -0.000719 -0.000142 0.000353 -0.001003 -0.000813 1Cu 1f-1 0.001357 0.000182 0.000073 -0.000124 0.000302 0.002107 1Cu 1f+2 -0.000855 0.000149 -0.000456 -0.000185 -0.001148 -0.000756 1Cu 1f-2 0.000011 -0.000534 -0.000308 0.000079 -0.000310 0.000425 1Cu 1f+3 0.000509 -0.000286 0.000232 0.000127 0.000888 0.000081 1Cu 1f-3 0.000109 0.000235 0.000091 -0.000016 0.000495 -0.001368 2C 1s 0.005579 -0.003833 0.010102 -0.018132 0.004188 -0.006724 2C 2s 0.012003 -0.008423 0.020985 -0.037831 0.009943 -0.015519 2C 3s 0.007555 -0.006495 0.032525 -0.033153 -0.017224 0.024926 2C 4s -0.248929 0.176160 -0.652393 1.034946 -0.001382 0.030783 2C 5s 0.646972 1.142613 7.191000 -8.738280 0.267110 -1.705313 2C 1pz -0.001684 0.015841 0.029291 -0.022098 0.027877 0.005825 2C 1px 0.148906 -0.042029 -0.066102 -0.035470 -0.046016 -0.075402 2C 1py -0.029997 -0.039950 0.011602 0.001878 -0.004479 -0.032338 2C 2pz -0.004096 0.058858 0.138218 -0.218397 0.148001 -0.095421 2C 2px 0.582391 -0.161911 -0.252110 -0.169628 -0.103642 -0.255321 2C 2py -0.113679 -0.140452 0.062913 -0.074874 0.039738 -0.173951 2C 3pz 0.083422 0.446022 1.835065 -1.529341 -0.044512 -0.709913 2C 3px -1.012149 0.028061 0.748846 -0.342990 0.659656 0.175628 2C 3py 0.435051 0.471327 0.560789 -0.940146 0.162103 -0.107292 2C 1dz2 0.000144 0.000975 0.000237 -0.002887 0.002043 0.000042 2C 1dxz 0.003538 0.002850 0.001593 -0.001054 -0.002824 -0.000707 2C 1dyz -0.003374 0.000110 0.001142 0.000164 -0.000056 -0.000598 2C 1dx2y2 -0.001465 -0.000409 -0.000049 0.002225 -0.000749 0.001213 2C 1dxy 0.002789 0.000857 -0.001986 0.000240 -0.000676 -0.002394 2C 2dz2 0.024226 -0.019855 -0.026127 -0.056405 -0.018124 -0.114652 2C 2dxz -0.043199 0.030866 0.051694 0.007270 0.065239 0.126900 2C 2dyz 0.022372 -0.007958 0.030878 -0.086864 0.044713 -0.034496 2C 2dx2y2 0.003337 -0.004517 -0.005787 0.000413 0.016576 0.046134 2C 2dxy -0.023905 0.031568 0.059166 -0.000598 -0.003577 0.071990 2C 1f0 0.005847 -0.001979 -0.005895 -0.000324 -0.004363 -0.010854 2C 1f+1 -0.002232 0.001595 0.004306 -0.002103 0.004883 0.007064 2C 1f-1 -0.006742 0.002645 -0.000919 0.002807 0.000774 -0.000425 2C 1f+2 -0.008163 0.000282 0.005066 0.003336 0.001810 0.005362 2C 1f-2 -0.002794 0.000932 -0.002904 0.007151 0.000036 0.007180 2C 1f+3 0.005663 -0.005227 0.000602 -0.008066 0.001200 -0.003594 2C 1f-3 0.005236 0.002289 -0.005289 0.003521 -0.003194 -0.000629 3C 1s -0.004999 -0.001889 -0.006704 0.019895 0.004385 -0.004654 3C 2s -0.010943 -0.004420 -0.013862 0.041604 0.009567 -0.010829 3C 3s -0.002175 0.003878 -0.005809 0.046571 -0.006596 0.022240 3C 4s 0.183459 0.034897 0.352935 -1.176416 -0.130373 -0.000885 3C 5s 0.431343 1.788569 -2.169649 10.945499 3.487771 -2.117588 3C 1pz 0.051864 -0.030448 -0.052675 -0.021032 0.032420 -0.028001 3C 1px 0.077599 0.044716 0.132826 0.072400 -0.063133 0.013176 3C 1py 0.062242 0.004887 0.027340 -0.021663 -0.024541 0.004613 3C 2pz 0.194394 -0.117347 -0.224582 -0.005512 0.158446 -0.153013 3C 2px 0.306769 0.183314 0.468033 0.308040 -0.177292 -0.028126 3C 2py 0.253549 0.019385 0.200958 -0.184406 -0.136672 0.092681 3C 3pz -0.548886 0.284377 0.224755 1.107081 0.332559 0.081621 3C 3px -0.409809 0.244918 -0.952651 0.228505 0.460678 -0.554331 3C 3py -0.685443 -0.512176 -0.030102 -2.460459 -0.971461 0.832980 3C 1dz2 -0.000322 0.000710 -0.002401 -0.000939 0.001390 0.000319 3C 1dxz 0.001366 -0.000514 0.001982 0.002888 -0.001401 -0.001008 3C 1dyz -0.002882 -0.001040 0.001691 0.001058 -0.000836 0.001825 3C 1dx2y2 0.002410 -0.002703 0.002348 -0.002371 -0.002368 0.002080 3C 1dxy 0.000114 0.001428 -0.000891 -0.001571 -0.001078 -0.001845 3C 2dz2 0.016003 0.015653 0.030002 -0.012646 -0.053277 -0.005627 3C 2dxz -0.023983 -0.022175 -0.036490 -0.005229 0.058742 0.022095 3C 2dyz 0.009864 -0.011552 0.010489 -0.096422 0.039861 0.036440 3C 2dx2y2 -0.013951 -0.012171 -0.018868 -0.050163 0.060122 0.021246 3C 2dxy 0.028581 0.021724 0.091684 0.010131 -0.161010 0.046333 3C 1f0 -0.006662 -0.001693 -0.005492 -0.002873 0.003150 0.000875 3C 1f+1 -0.000914 0.003172 0.007291 -0.005447 -0.004679 0.002934 3C 1f-1 0.005459 0.002197 0.004449 -0.003375 0.000049 0.001082 3C 1f+2 -0.004094 0.000269 -0.002764 0.007055 0.004907 0.000127 3C 1f-2 0.002903 -0.001691 0.000584 -0.001523 -0.002830 0.000945 3C 1f+3 -0.004733 -0.001814 -0.011129 -0.009689 0.011310 -0.001558 3C 1f-3 0.003073 0.000446 -0.000654 -0.006031 0.006587 -0.000373 4C 1s -0.003967 0.000388 -0.010985 0.017476 0.003707 -0.004083 4C 2s -0.008435 0.001210 -0.021827 0.039767 0.009450 -0.010597 4C 3s -0.023328 -0.011607 -0.060316 -0.099990 -0.040522 0.055132 4C 4s 0.383405 0.051329 1.004569 -0.436473 0.043367 -0.199516 4C 5s -0.171142 -0.827887 -5.431267 4.934325 -1.029641 1.676683 4C 1pz -0.015645 -0.016106 -0.036152 0.004611 -0.032099 0.024253 4C 1px 0.001353 -0.036651 0.037791 0.036198 -0.005594 0.089984 4C 1py 0.013226 -0.003954 -0.030379 0.016677 -0.026738 0.058261 4C 2pz 0.055915 -0.106413 -0.045867 0.036364 -0.113578 -0.152372 4C 2px -0.110937 0.073657 0.135863 0.004348 0.310772 0.533269 4C 2py 0.020123 0.006263 -0.043807 0.033892 0.048741 0.125784 4C 3pz 0.244313 0.776486 3.003462 -3.296628 0.126496 -1.086413 4C 3px -0.149532 1.371528 0.678596 -0.567798 -0.085112 -0.171484 4C 3py -0.037531 0.891582 2.415093 -2.276218 0.110333 -0.837544 4C 1dz2 -0.000485 0.000293 0.002644 -0.001237 -0.002147 0.001015 4C 1dxz -0.004422 -0.000677 -0.006191 -0.002762 0.001965 -0.001762 4C 1dyz 0.003218 0.000374 0.004557 -0.007925 0.002738 -0.004658 4C 1dx2y2 0.000624 -0.000541 0.003630 0.000643 0.003134 -0.003373 4C 1dxy -0.002304 0.000863 0.003240 -0.003321 0.002926 -0.003818 4C 2dz2 -0.009187 -0.008697 0.008092 0.049331 -0.091886 -0.076870 4C 2dxz -0.064835 -0.001169 0.007575 -0.011126 0.093449 0.250231 4C 2dyz -0.030807 0.022787 0.017458 0.048647 -0.079919 0.093273 4C 2dx2y2 -0.008544 0.009551 0.041734 -0.007448 -0.012611 -0.024007 4C 2dxy 0.030345 -0.017168 0.005289 -0.036519 0.163125 0.111053 4C 1f0 -0.004048 0.000082 -0.000337 -0.002821 0.004990 0.002834 4C 1f+1 -0.000664 -0.001381 -0.005973 -0.003462 -0.004652 0.001746 4C 1f-1 -0.001003 0.000926 0.000521 -0.003786 -0.006005 -0.005154 4C 1f+2 0.006012 0.000314 0.003882 0.005836 -0.007841 -0.010689 4C 1f-2 0.002900 -0.000382 -0.001607 -0.004488 0.006809 0.003446 4C 1f+3 0.004339 -0.000717 -0.001877 -0.000119 -0.002285 -0.009585 4C 1f-3 -0.001799 -0.000983 -0.004316 -0.000490 -0.007614 -0.007599 5C 1s 0.001340 -0.001663 0.005120 -0.019820 -0.001301 -0.002637 5C 2s 0.003090 -0.003784 0.013750 -0.042447 -0.001677 -0.007743 5C 3s 0.021814 0.002282 -0.109880 0.010708 -0.016854 0.061793 5C 4s -0.254226 0.097394 0.309835 1.088050 0.243240 -0.282324 5C 5s -0.891024 -1.005751 0.244573 -7.313537 -2.851036 2.426635 5C 1pz -0.005845 -0.006216 0.004172 -0.024276 -0.044935 0.030306 5C 1px -0.020261 0.018068 -0.011839 -0.022414 0.069589 0.041262 5C 1py -0.023519 0.012449 0.009757 0.031736 0.050842 -0.046765 5C 2pz -0.048389 -0.010899 0.070568 -0.009606 -0.198182 0.067303 5C 2px -0.053924 -0.120021 -0.180688 -0.164557 0.509541 -0.134041 5C 2py 0.025955 0.010292 -0.039496 -0.003075 0.170817 -0.046695 5C 3pz 0.357996 1.240142 -0.290900 2.860834 1.065165 -0.884153 5C 3px 0.038053 -0.959366 -0.481240 1.729203 0.898159 -0.441176 5C 3py -0.273305 -1.497418 0.513920 -4.323814 -1.817368 1.202897 5C 1dz2 -0.001183 0.001192 0.000066 -0.003683 -0.002319 0.004589 5C 1dxz -0.000308 -0.001021 -0.004179 -0.001135 -0.000428 0.002040 5C 1dyz 0.002890 -0.002437 0.000911 -0.009642 -0.005497 0.002808 5C 1dx2y2 -0.002838 0.000513 0.002412 0.001552 -0.002152 -0.002967 5C 1dxy -0.001864 0.000359 0.002783 -0.002637 0.002365 0.004838 5C 2dz2 -0.010768 -0.030952 -0.003882 -0.007525 -0.010702 0.058183 5C 2dxz 0.025175 0.013990 0.016450 -0.025508 0.030596 -0.086653 5C 2dyz 0.013366 -0.008524 -0.065447 -0.017744 0.115581 -0.068247 5C 2dx2y2 -0.036976 0.006229 -0.043250 -0.000995 0.139462 -0.109241 5C 2dxy -0.066997 0.002869 0.033983 0.075687 -0.201818 -0.013136 5C 1f0 0.002768 -0.000751 -0.001231 -0.005089 0.007947 0.001376 5C 1f+1 0.001925 -0.001478 -0.001713 0.000206 -0.008131 0.002159 5C 1f-1 0.000721 0.000501 0.000650 0.000582 0.001074 -0.003644 5C 1f+2 0.001169 -0.000575 0.006586 0.000015 -0.005434 0.000206 5C 1f-2 -0.005487 0.000089 0.006719 0.002364 -0.009463 0.006183 5C 1f+3 0.004422 -0.001627 -0.000605 0.002799 -0.004076 0.008340 5C 1f-3 -0.001080 0.000541 0.008359 0.003075 -0.001172 -0.000592 6C 1s 0.002496 -0.000501 0.005818 -0.019863 0.000035 -0.002662 6C 2s 0.005526 -0.001068 0.015253 -0.042544 0.001041 -0.007566 6C 3s 0.019538 0.007040 -0.113354 0.010443 -0.017677 0.047490 6C 4s -0.292148 -0.024218 0.299434 1.090699 0.187430 -0.175107 6C 5s -0.557208 0.356311 0.555277 -7.292147 -2.295306 2.322615 6C 1pz 0.007770 -0.005465 -0.004373 0.023643 0.046763 -0.022937 6C 1px 0.021062 0.017092 0.011599 0.020829 -0.073134 -0.034839 6C 1py 0.027118 0.010124 -0.006966 -0.030816 -0.051297 0.055682 6C 2pz 0.051348 -0.004881 -0.073105 0.008875 0.187963 -0.045709 6C 2px 0.048742 -0.126623 0.170152 0.172968 -0.520245 0.144095 6C 2py -0.017192 0.003413 0.048591 0.005837 -0.157611 0.071108 6C 3pz -0.273223 0.960595 0.454322 -2.888572 -0.943452 0.783416 6C 3px 0.021167 -1.156004 0.490054 -1.635076 -0.770703 0.386474 6C 3py 0.100612 -1.043180 -0.759105 4.334531 1.601219 -1.273434 6C 1dz2 -0.001241 -0.001418 -0.000209 -0.003711 -0.002131 0.003858 6C 1dxz -0.000502 0.001316 -0.004387 -0.001215 -0.000378 0.001447 6C 1dyz 0.003391 0.001616 0.001304 -0.009767 -0.005209 0.003251 6C 1dx2y2 -0.002830 -0.000810 0.002532 0.001510 -0.002608 -0.001736 6C 1dxy -0.001734 -0.000759 0.002924 -0.002512 0.002538 0.004899 6C 2dz2 -0.013336 0.030357 -0.005060 -0.010028 -0.014477 0.049707 6C 2dxz 0.023865 -0.014566 0.015121 -0.023819 0.018651 -0.079519 6C 2dyz 0.008584 0.011345 -0.068164 -0.017636 0.119653 -0.086638 6C 2dx2y2 -0.037162 -0.002624 -0.044184 -0.001766 0.157079 -0.127758 6C 2dxy -0.068027 0.000074 0.032148 0.075411 -0.191965 -0.022752 6C 1f0 -0.002871 -0.000449 0.001244 0.005126 -0.007441 -0.001488 6C 1f+1 -0.001847 -0.001607 0.001843 -0.000131 0.008725 -0.001928 6C 1f-1 -0.000718 0.000556 -0.000684 -0.000692 -0.000965 0.002882 6C 1f+2 -0.001131 -0.000003 -0.006699 -0.000121 0.005476 -0.000363 6C 1f-2 0.005268 0.000516 -0.007041 -0.002392 0.009015 -0.007016 6C 1f+3 -0.004195 -0.001753 0.000923 -0.002693 0.004595 -0.007909 6C 1f-3 0.000802 0.001026 -0.008582 -0.003186 0.000638 -0.000212 7C 1s -0.003084 0.001610 -0.011115 0.017254 0.003614 -0.001328 7C 2s -0.006603 0.003119 -0.022162 0.039307 0.009180 -0.004859 7C 3s -0.025184 0.009957 -0.057409 -0.100412 -0.033821 0.045459 7C 4s 0.358410 -0.167969 0.990449 -0.419146 -0.006249 -0.269882 7C 5s 0.149546 1.573449 -5.484236 4.753628 -1.050117 2.942211 7C 1pz 0.017585 -0.020881 0.037081 -0.003509 0.037485 -0.030485 7C 1px -0.003561 -0.036617 -0.038812 -0.031999 0.006480 -0.087274 7C 1py -0.016675 -0.006302 0.029329 -0.015387 0.021346 -0.056992 7C 2pz -0.059203 -0.112193 0.042955 -0.028847 0.128400 0.102118 7C 2px 0.111700 0.079940 -0.128110 -0.011251 -0.306646 -0.532202 7C 2py -0.032387 0.004095 0.043404 -0.031422 -0.060826 -0.154272 7C 3pz -0.088868 1.327885 -3.040351 3.178299 -0.173431 1.661068 7C 3px 0.245921 1.462059 -0.569926 0.418968 0.072064 0.240264 7C 3py 0.212379 1.271964 -2.395509 2.134461 -0.042895 1.168139 7C 1dz2 -0.000382 -0.000734 0.002787 -0.001144 -0.002071 0.000799 7C 1dxz -0.004740 0.000953 -0.005919 -0.002500 0.001837 -0.001035 7C 1dyz 0.002748 -0.001396 0.004369 -0.007831 0.002891 -0.005181 7C 1dx2y2 0.000854 0.000377 0.003594 0.000699 0.002526 -0.003345 7C 1dxy -0.002428 -0.001219 0.003087 -0.003216 0.002623 -0.003731 7C 2dz2 -0.007312 0.014940 0.011993 0.049614 -0.098401 -0.098133 7C 2dxz -0.066062 0.003080 0.009055 -0.008211 0.094581 0.219848 7C 2dyz -0.029649 -0.019455 0.016113 0.050486 -0.084529 0.075993 7C 2dx2y2 -0.005328 -0.015086 0.040563 -0.006181 -0.015130 0.009268 7C 2dxy 0.031240 0.011642 0.006402 -0.035615 0.160298 0.120762 7C 1f0 0.004310 0.000003 0.000277 0.002693 -0.005092 -0.001878 7C 1f+1 0.001046 -0.001505 0.005563 0.003513 0.004173 0.000080 7C 1f-1 0.001174 0.001296 -0.000523 0.003727 0.005829 0.005011 7C 1f+2 -0.006076 0.000322 -0.003654 -0.005769 0.008586 0.008864 7C 1f-2 -0.002719 0.000030 0.001613 0.004474 -0.006584 -0.003493 7C 1f+3 -0.004459 -0.000632 0.001684 0.000240 0.002226 0.008821 7C 1f-3 0.002091 -0.001400 0.004146 0.000643 0.007369 0.009489 8C 1s -0.006184 0.003461 -0.007347 0.019510 0.004411 -0.006376 8C 2s -0.013510 0.007624 -0.015263 0.040753 0.009820 -0.014929 8C 3s -0.002811 -0.000260 -0.005203 0.046860 -0.011895 0.031281 8C 4s 0.234970 -0.133026 0.376351 -1.161269 -0.081696 -0.011265 8C 5s 0.017928 -0.704586 -2.605746 10.885723 2.899790 -1.991027 8C 1pz -0.055362 -0.032395 0.049034 0.021729 -0.035238 0.033927 8C 1px -0.078226 0.051472 -0.128854 -0.074852 0.065038 -0.018606 8C 1py -0.066284 0.008124 -0.029012 0.021217 0.025413 -0.011462 8C 2pz -0.204316 -0.133388 0.215118 0.010530 -0.175084 0.194778 8C 2px -0.306867 0.202987 -0.448456 -0.317361 0.178972 0.022818 8C 2py -0.276169 0.045446 -0.213897 0.179467 0.150675 -0.140844 8C 3pz 0.630573 0.190405 -0.150198 -1.093713 -0.254684 -0.055748 8C 3px 0.446861 0.137676 0.981614 -0.250755 -0.448330 0.621056 8C 3py 0.607448 -0.289431 -0.073765 2.458498 0.802381 -0.744306 8C 1dz2 -0.000338 -0.000598 -0.002313 -0.000849 0.001356 0.000347 8C 1dxz 0.001383 0.000576 0.001985 0.002867 -0.001604 -0.000874 8C 1dyz -0.003036 0.000949 0.001727 0.001041 -0.001064 0.001940 8C 1dx2y2 0.002650 0.002243 0.002623 -0.002417 -0.001980 0.002026 8C 1dxy 0.000134 -0.001538 -0.000896 -0.001486 -0.001053 -0.001865 8C 2dz2 0.017950 -0.019640 0.030692 -0.011313 -0.051227 0.007205 8C 2dxz -0.024584 0.025482 -0.036035 -0.006500 0.062524 0.020655 8C 2dyz 0.013451 0.005840 0.013559 -0.096207 0.040731 0.031863 8C 2dx2y2 -0.012025 0.010980 -0.015255 -0.049572 0.056405 0.035305 8C 2dxy 0.030731 -0.028939 0.090790 0.011886 -0.164937 0.060272 8C 1f0 0.006788 -0.001864 0.005045 0.003049 -0.002920 -0.001275 8C 1f+1 0.000548 0.003932 -0.007411 0.004993 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-0.001051 35O 3s 0.024068 -0.011416 -0.035448 0.011171 0.013862 -0.006899 35O 4s 0.091234 0.028226 0.045431 -0.133170 -0.089427 0.089579 35O 5s 0.199014 0.158651 -1.008652 0.500742 -0.387241 -0.787338 35O 1pz -0.031617 0.008074 0.000929 -0.006293 0.032464 -0.088402 35O 1px -0.008631 0.021360 -0.001380 -0.013674 0.066223 -0.021036 35O 1py -0.038070 -0.007652 -0.010290 0.015798 -0.067998 -0.040608 35O 2pz -0.037364 0.000611 -0.040244 0.013340 0.031224 -0.143044 35O 2px -0.019759 0.021153 -0.028807 -0.016873 0.041609 -0.091440 35O 2py -0.033507 -0.021461 -0.038382 0.046710 -0.168061 -0.092334 35O 3pz -0.176816 0.109884 0.571445 -0.319819 0.017081 0.225016 35O 3px 0.078407 0.301465 -0.265133 0.218315 -0.364930 -0.476879 35O 3py -0.037535 0.269944 0.173749 -0.229635 0.382981 -0.161380 35O 1dz2 -0.001562 -0.000663 0.001085 0.000821 -0.001264 -0.003063 35O 1dxz 0.000419 0.000333 -0.000229 0.001016 0.001637 -0.002151 35O 1dyz -0.002997 0.000416 0.001199 -0.001527 0.000603 0.000508 35O 1dx2y2 0.002433 0.001175 0.000633 -0.003403 0.003392 0.004929 35O 1dxy -0.000702 0.000326 0.002392 -0.000791 -0.001346 0.005014 35O 2dz2 0.005844 -0.014541 0.014355 0.004613 0.024122 0.015513 35O 2dxz -0.003306 -0.001652 0.011187 0.002913 -0.005403 -0.008044 35O 2dyz -0.000307 -0.005738 -0.005491 -0.002473 -0.006199 0.020458 35O 2dx2y2 0.006040 0.013391 0.002558 -0.007432 -0.012871 -0.002251 35O 2dxy 0.005987 0.013340 -0.000163 -0.004532 -0.015477 -0.008368 35O 1f0 -0.000448 -0.000280 -0.000499 -0.000120 -0.000187 0.000727 35O 1f+1 -0.000380 -0.000703 0.000702 0.000721 0.000725 0.001252 35O 1f-1 -0.000661 -0.000087 0.001201 -0.000539 0.001071 -0.000186 35O 1f+2 -0.000009 0.000293 -0.000690 0.000507 -0.001246 -0.000737 35O 1f-2 0.000109 0.000494 0.000598 -0.000468 0.000125 -0.000650 35O 1f+3 0.000064 0.000188 0.000094 0.000237 0.000675 -0.000383 35O 1f-3 -0.000116 -0.001138 0.000833 0.001135 0.001834 0.001673 192 193 194 195 196 197 0.51747 0.51963 0.52687 0.52964 0.53054 0.54341 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000363 0.000264 -0.002024 0.002904 -0.000321 -0.000562 0Cu 2s -0.001583 -0.000714 0.011089 -0.014355 0.001389 0.001889 0Cu 3s 0.002123 0.002281 -0.007957 0.014031 -0.001897 -0.004236 0Cu 4s 0.009974 0.001749 -0.084348 0.098752 -0.008695 -0.008180 0Cu 5s -0.177710 -0.066164 1.250666 -1.698996 0.132540 0.175723 0Cu 6s -0.197564 -0.067993 -0.521718 0.944320 -0.041389 0.219222 0Cu 1pz 0.004471 0.011402 0.005711 0.002011 0.002054 0.038309 0Cu 1px 0.005062 0.003038 -0.019818 0.000292 -0.001089 0.011295 0Cu 1py -0.010604 0.008899 0.007455 0.017382 -0.000548 0.007757 0Cu 2pz -0.012825 -0.031375 -0.015788 -0.006569 -0.005918 -0.109336 0Cu 2px -0.014018 -0.008257 0.054536 0.001421 0.002877 -0.032564 0Cu 2py 0.029195 -0.025316 -0.021401 -0.052673 0.001712 -0.021533 0Cu 3pz -0.001949 -0.028252 -0.010691 0.006884 -0.001859 -0.039019 0Cu 3px -0.009418 -0.008911 0.042615 -0.024635 0.003494 -0.007867 0Cu 3py 0.026504 -0.007978 -0.006051 0.017347 -0.000798 -0.016831 0Cu 1dz2 0.021844 -0.013227 -0.004779 -0.006042 0.000295 0.035331 0Cu 1dxz -0.034271 0.019360 -0.024389 -0.005875 0.009314 -0.054185 0Cu 1dyz 0.003179 0.018557 0.006860 -0.007963 -0.038880 -0.017463 0Cu 1dx2y2 0.004508 0.025027 0.021203 0.004957 0.009724 -0.033475 0Cu 1dxy -0.030485 -0.032797 -0.018159 0.017723 -0.016926 0.012685 0Cu 2dz2 0.012717 -0.013904 -0.002544 -0.003850 -0.000603 0.019683 0Cu 2dxz -0.022154 0.018367 -0.016191 -0.005597 0.006606 -0.026708 0Cu 2dyz 0.004526 0.011990 0.001967 -0.002197 -0.018867 -0.012164 0Cu 2dx2y2 0.005935 0.017928 0.015073 0.009479 0.006437 -0.020681 0Cu 2dxy -0.025855 -0.019884 -0.007286 -0.000595 -0.008980 0.013522 0Cu 3dz2 -0.029868 0.060914 0.023586 0.007276 0.004706 -0.046825 0Cu 3dxz 0.056185 -0.071283 0.069030 0.018772 -0.018916 0.052523 0Cu 3dyz -0.022639 -0.022507 0.010494 -0.007316 0.020317 0.037955 0Cu 3dx2y2 -0.024906 -0.054035 -0.075567 -0.046303 -0.019477 0.056277 0Cu 3dxy 0.093233 0.049505 -0.016117 0.078044 0.010917 -0.058119 0Cu 4pz -0.143325 0.671962 0.170568 -0.106556 0.052238 0.712442 0Cu 4px 0.153590 0.250034 -0.891197 0.437997 -0.062685 0.102394 0Cu 4py -0.654809 -0.011329 0.071428 -0.152396 -0.015906 0.441510 0Cu 4dz2 0.186140 0.214418 -0.152905 -0.359355 -0.080476 0.420929 0Cu 4dxz 0.033792 -0.086767 -0.265412 -0.575276 0.084570 -1.067536 0Cu 4dyz -0.143424 0.121993 0.056907 -0.030115 -0.032079 -0.177473 0Cu 4dx2y2 -0.393082 -0.127676 0.251184 0.815830 -0.014433 -0.029250 0Cu 4dxy -0.007721 -0.261794 0.074868 -0.300321 0.013040 0.008289 0Cu 1f0 -0.000263 -0.000985 -0.000050 -0.000251 -0.000356 0.000197 0Cu 1f+1 -0.000010 -0.000969 0.000041 -0.000549 0.000576 -0.000408 0Cu 1f-1 -0.000537 0.000160 -0.000161 -0.001057 -0.000681 -0.000201 0Cu 1f+2 -0.000219 -0.000065 -0.000047 -0.001156 -0.000420 0.000521 0Cu 1f-2 -0.000053 -0.000003 -0.000039 -0.000799 0.001247 0.000181 0Cu 1f+3 -0.000515 0.000038 0.000057 -0.000900 -0.000044 -0.000251 0Cu 1f-3 0.000965 0.000009 0.000104 0.000191 -0.000663 -0.000404 1Cu 1s 0.000055 -0.000055 0.001887 0.003036 0.000024 0.000626 1Cu 2s 0.000146 0.000027 -0.010435 -0.015167 -0.000098 -0.002163 1Cu 3s 0.000985 -0.000682 0.007239 0.014390 0.000160 0.004613 1Cu 4s -0.003400 0.001176 0.079024 0.104779 0.000681 0.009747 1Cu 5s 0.161875 0.056515 -1.082396 -1.791200 0.011080 -0.189191 1Cu 6s 0.179696 0.070392 0.409254 0.959066 -0.045692 -0.228641 1Cu 1pz 0.007454 0.011397 0.007132 -0.001753 0.002248 0.038550 1Cu 1px 0.005300 0.002443 -0.019850 -0.002268 -0.000840 0.011374 1Cu 1py -0.009401 0.009920 0.009950 -0.014351 0.000944 0.007432 1Cu 2pz -0.021592 -0.031150 -0.020002 0.005778 -0.006533 -0.109699 1Cu 2px -0.014665 -0.006493 0.054771 0.004102 0.002376 -0.032685 1Cu 2py 0.025377 -0.028286 -0.028827 0.043820 -0.002809 -0.020571 1Cu 3pz -0.001372 -0.029656 -0.010157 -0.006676 -0.001250 -0.039727 1Cu 3px -0.009756 -0.008985 0.040500 0.027991 0.000955 -0.008246 1Cu 3py 0.028923 -0.007511 -0.004049 -0.019214 0.000765 -0.016132 1Cu 1dz2 -0.021410 0.012622 0.005771 -0.006145 0.001644 -0.035406 1Cu 1dxz 0.031973 -0.019454 0.024158 -0.004190 -0.009299 0.055288 1Cu 1dyz -0.003579 -0.018866 -0.006423 -0.005930 0.043262 0.017622 1Cu 1dx2y2 -0.001637 -0.023537 -0.020385 0.002096 -0.009545 0.034743 1Cu 1dxy 0.029863 0.033105 0.016113 0.023625 0.016554 -0.012938 1Cu 2dz2 -0.013532 0.013790 0.003266 -0.004051 0.002130 -0.020550 1Cu 2dxz 0.022586 -0.018628 0.017238 -0.004250 -0.006477 0.029227 1Cu 2dyz -0.004951 -0.012791 -0.001982 -0.001029 0.022744 0.012082 1Cu 2dx2y2 -0.004016 -0.017654 -0.015687 0.007595 -0.006919 0.022255 1Cu 2dxy 0.027042 0.021289 0.008403 0.002265 0.010376 -0.013321 1Cu 3dz2 0.034241 -0.061348 -0.025809 0.007639 -0.004162 0.051011 1Cu 3dxz -0.064491 0.070487 -0.074580 0.012875 0.016859 -0.061745 1Cu 3dyz 0.023479 0.024651 -0.011543 -0.009172 -0.018461 -0.032761 1Cu 3dx2y2 0.021899 0.055167 0.079762 -0.040058 0.024299 -0.059928 1Cu 3dxy -0.099661 -0.055028 0.001195 0.076893 -0.016944 0.055702 1Cu 4pz -0.143028 0.671693 0.165645 0.107563 0.040302 0.676470 1Cu 4px 0.164811 0.248005 -0.837210 -0.518522 -0.015796 0.093733 1Cu 4py -0.668299 -0.024683 0.041938 0.207745 -0.031120 0.411061 1Cu 4dz2 -0.184990 -0.198340 0.193993 -0.312176 0.121270 -0.467952 1Cu 4dxz 0.062699 0.121339 0.383156 -0.521587 -0.037159 1.082034 1Cu 4dyz 0.133327 -0.122048 -0.070194 -0.029038 0.053743 0.107407 1Cu 4dx2y2 0.312957 0.089134 -0.381293 0.738652 -0.039294 0.019773 1Cu 4dxy -0.029901 0.242984 -0.068989 -0.263385 0.021197 -0.032353 1Cu 1f0 -0.000283 -0.001138 -0.000105 0.000241 -0.000361 0.000214 1Cu 1f+1 0.000145 -0.000990 0.000035 0.000615 0.000502 -0.000323 1Cu 1f-1 -0.000865 0.000120 -0.000385 0.000976 -0.000754 -0.000227 1Cu 1f+2 -0.000100 -0.000114 -0.000111 0.001113 -0.000503 0.000476 1Cu 1f-2 -0.000112 -0.000018 -0.000145 0.000885 0.001100 0.000214 1Cu 1f+3 -0.000511 0.000104 -0.000014 0.000896 -0.000133 -0.000226 1Cu 1f-3 0.001159 0.000093 0.000250 -0.000233 -0.000604 -0.000388 2C 1s -0.006960 0.011291 0.003533 0.014093 0.000389 0.008973 2C 2s -0.018642 0.026481 0.007490 0.032697 0.000904 0.019354 2C 3s 0.084422 -0.063040 0.007890 -0.060701 -0.000393 -0.030819 2C 4s -0.572196 0.080627 -0.264514 -0.068861 -0.012827 -0.201153 2C 5s 6.600622 1.044747 2.462501 1.954966 -0.238559 8.419327 2C 1pz -0.062205 0.022717 0.033316 0.031776 0.044332 0.005598 2C 1px -0.005754 0.000833 -0.100514 -0.004138 -0.143879 0.009636 2C 1py -0.017535 0.044052 -0.030368 0.026471 -0.024596 0.023044 2C 2pz -0.435208 0.279642 0.116860 0.374394 0.154416 0.207354 2C 2px -0.059768 0.031859 -0.322591 0.046489 -0.498990 0.058544 2C 2py -0.196725 0.346913 -0.109094 0.270383 -0.078844 0.212351 2C 3pz 1.902781 0.257993 0.338684 0.401320 -0.436925 2.424516 2C 3px 0.552144 -0.011026 0.811799 0.045438 1.066516 0.535662 2C 3py 0.695188 0.392420 0.357555 0.131621 0.171953 0.976649 2C 1dz2 0.003004 0.000807 0.000173 0.000885 -0.001622 0.003833 2C 1dxz 0.003168 -0.000413 0.000479 -0.000030 0.002209 0.001325 2C 1dyz -0.001297 0.001818 0.001158 0.003258 0.000626 0.004926 2C 1dx2y2 -0.002389 0.000635 0.000007 0.000326 0.001482 -0.001361 2C 1dxy -0.001243 0.000765 -0.001357 -0.000573 -0.000165 0.000856 2C 2dz2 -0.022514 0.132971 -0.085196 0.056656 -0.044962 0.050321 2C 2dxz -0.062451 0.077216 0.110184 0.086811 0.095327 0.008214 2C 2dyz -0.053593 0.021935 0.032225 0.101567 0.003834 0.105459 2C 2dx2y2 0.078587 0.012995 0.011665 -0.028173 0.028625 -0.049882 2C 2dxy 0.006445 0.012303 0.066787 0.058281 0.036272 0.010076 2C 1f0 0.000719 0.000725 -0.009826 -0.003338 -0.008673 0.002204 2C 1f+1 -0.007182 0.000767 0.008035 0.007033 0.006513 0.001262 2C 1f-1 -0.001056 0.005033 0.000628 0.003247 0.002941 0.005802 2C 1f+2 0.003169 0.000240 0.004443 -0.001788 0.005448 -0.002765 2C 1f-2 0.004869 -0.001411 0.002215 -0.001500 0.000765 0.000590 2C 1f+3 -0.006151 0.007036 -0.001012 0.008707 -0.002916 0.002792 2C 1f-3 0.002665 -0.006955 -0.003178 -0.005737 -0.003358 -0.001391 3C 1s 0.011740 0.007767 -0.006081 0.015762 -0.000718 0.008498 3C 2s 0.027652 0.020577 -0.013948 0.037110 -0.001421 0.017939 3C 3s -0.063729 -0.088078 0.020322 -0.066700 -0.007151 0.031604 3C 4s 0.071620 0.566834 0.091153 -0.049723 0.104031 -0.753945 3C 5s 0.632461 -6.377126 -1.085829 -0.819960 -0.568037 7.068444 3C 1pz 0.045948 0.019000 0.031999 0.023239 -0.040432 -0.029687 3C 1px 0.013322 0.000912 -0.125206 0.021204 0.133113 0.004736 3C 1py -0.022821 -0.067124 -0.014045 -0.030195 0.020588 0.000701 3C 2pz 0.332329 0.186999 0.041621 0.249066 -0.129378 -0.144973 3C 2px 0.145047 0.087359 -0.443176 0.131086 0.473777 -0.006783 3C 2py -0.267826 -0.459517 0.045349 -0.373993 0.057386 0.010589 3C 3pz 0.277385 -0.609641 -0.338800 -0.104504 0.282621 0.564572 3C 3px 0.212787 -0.277270 0.744722 -0.300845 -1.026809 0.258871 3C 3py -0.103814 1.912955 0.352826 0.370151 -0.052068 -1.677350 3C 1dz2 -0.001092 -0.000110 0.001369 -0.000804 -0.000672 0.001098 3C 1dxz -0.000349 -0.001476 -0.000738 0.000389 0.000141 0.002194 3C 1dyz -0.001566 -0.001857 0.001156 -0.001133 -0.001442 -0.000884 3C 1dx2y2 0.000165 0.004706 -0.000366 0.001603 -0.000118 -0.002528 3C 1dxy -0.000470 0.000420 0.000180 -0.002104 0.002839 -0.000727 3C 2dz2 -0.079453 0.042552 -0.023423 -0.033974 0.016335 0.027444 3C 2dxz -0.005045 0.065844 0.016738 0.039922 -0.012237 0.013412 3C 2dyz -0.007890 -0.037737 0.095390 -0.105438 -0.033882 -0.069335 3C 2dx2y2 -0.127259 -0.069668 0.101029 -0.110748 -0.041974 0.042162 3C 2dxy -0.048074 -0.045464 -0.123886 -0.006475 0.080296 -0.001013 3C 1f0 -0.005618 -0.000601 0.007015 -0.004487 -0.005298 0.001284 3C 1f+1 -0.009836 -0.005382 -0.000587 -0.009122 0.003227 -0.000978 3C 1f-1 -0.002050 -0.003850 0.001135 -0.006429 0.001760 -0.002848 3C 1f+2 0.000055 0.004329 0.002565 0.001815 -0.002025 0.004287 3C 1f-2 -0.001049 -0.004763 0.000343 -0.002593 -0.001232 -0.000727 3C 1f+3 0.000063 0.001818 0.012292 -0.003567 -0.009023 -0.003568 3C 1f-3 -0.002064 -0.006993 0.008229 -0.009088 -0.003735 -0.000879 4C 1s -0.015104 -0.001751 -0.002783 0.005280 -0.000546 -0.002626 4C 2s -0.031179 -0.005270 -0.006062 0.011563 -0.001251 -0.007339 4C 3s 0.000863 0.124069 0.046777 0.022503 0.004710 0.165165 4C 4s 0.725567 -0.777220 -0.207860 -0.356481 -0.027155 -0.774759 4C 5s -6.232016 -1.065299 -1.826633 -1.153382 0.042470 -5.534301 4C 1pz 0.000920 -0.047624 -0.047878 -0.088712 -0.064804 -0.069354 4C 1px -0.014132 -0.027730 0.082352 0.023112 0.206675 -0.022998 4C 1py 0.005740 0.027279 0.014810 -0.039301 0.048560 -0.084936 4C 2pz -0.158345 -0.180488 -0.140946 -0.112844 -0.097283 -0.299469 4C 2px -0.039892 -0.078605 0.089474 0.224228 0.309304 -0.079029 4C 2py -0.118713 0.075941 -0.067472 0.054109 0.082591 -0.289923 4C 3pz 2.215174 1.377823 0.990127 1.280134 0.012020 4.785713 4C 3px 0.348455 0.377212 -0.148446 0.141339 -0.654477 0.912052 4C 3py 1.302744 -0.007856 0.638585 0.804611 -0.320065 3.486227 4C 1dz2 -0.004605 0.006328 0.006285 0.005430 0.005046 0.008781 4C 1dxz -0.002872 0.006067 -0.007590 0.000172 -0.008572 0.009530 4C 1dyz 0.000460 0.005183 -0.001123 0.005687 -0.000462 0.005713 4C 1dx2y2 0.003890 -0.009552 -0.003142 -0.000882 -0.001894 -0.009611 4C 1dxy 0.002647 -0.002773 -0.006756 0.002221 -0.005535 -0.001972 4C 2dz2 0.192092 -0.140097 0.026216 -0.205865 0.030932 -0.027485 4C 2dxz 0.136246 -0.039578 0.105647 0.044906 -0.057920 0.029769 4C 2dyz 0.181046 -0.154596 0.020742 -0.137947 0.009966 -0.113805 4C 2dx2y2 -0.216860 -0.000488 -0.028857 0.103635 -0.003527 -0.051967 4C 2dxy -0.034978 -0.032899 -0.040148 0.024418 -0.062399 -0.065394 4C 1f0 0.001876 0.001730 0.005320 0.001156 0.001505 0.007693 4C 1f+1 0.006291 0.006805 0.004721 0.003364 -0.001986 0.014926 4C 1f-1 -0.003582 0.004444 0.002037 0.004098 0.001169 0.007700 4C 1f+2 -0.004875 -0.010638 -0.005551 -0.007978 0.000232 -0.012496 4C 1f-2 -0.001005 0.000219 -0.002093 0.003617 -0.003426 0.003068 4C 1f+3 -0.002382 0.000251 -0.002999 -0.004937 0.000926 -0.002515 4C 1f-3 0.008334 0.006107 0.004354 -0.005137 0.002772 0.012929 5C 1s -0.002534 0.015173 -0.000515 0.007028 0.000610 -0.007057 5C 2s -0.007049 0.031504 -0.000743 0.015431 0.001024 -0.015073 5C 3s 0.121032 -0.002032 -0.041200 0.017499 0.004394 0.089508 5C 4s -0.733852 -0.714120 0.311935 -0.498506 -0.057945 -0.314825 5C 5s -0.827618 5.957184 0.578705 0.328562 0.463322 -4.901921 5C 1pz 0.032059 -0.018398 -0.005570 -0.030942 0.068399 -0.004043 5C 1px 0.009309 0.021327 0.112281 -0.052010 -0.193907 -0.043035 5C 1py 0.049492 0.009165 0.002389 0.067496 -0.044871 0.051891 5C 2pz 0.089581 0.073683 -0.003932 0.152665 0.112480 -0.176998 5C 2px 0.042648 0.128414 0.190392 -0.316707 -0.287875 -0.212241 5C 2py 0.183879 -0.138402 -0.005326 -0.057420 -0.081317 0.243409 5C 3pz -0.197047 -1.026454 -0.341148 -0.358857 -0.282315 1.927185 5C 3px 0.036249 -0.892656 -0.481097 0.061177 0.511983 1.387552 5C 3py -1.186825 2.006393 0.504166 0.408461 0.222037 -2.563813 5C 1dz2 0.003444 0.000638 0.001677 -0.002578 -0.001670 0.000551 5C 1dxz 0.006893 0.002022 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0.059367 31O 2px -0.025279 -0.003557 -0.026120 -0.033613 -0.037368 0.056315 31O 2py -0.024041 0.091828 0.066604 0.015114 -0.036119 -0.006299 31O 3pz 0.119647 0.091984 0.156559 0.172752 0.078081 -0.494481 31O 3px 0.366402 0.175662 0.218645 0.191416 -0.080958 -0.099519 31O 3py 0.120595 -0.684184 -0.152612 0.100262 -0.193595 0.503583 31O 1dz2 -0.000068 -0.002540 -0.000120 -0.000658 0.000117 0.000841 31O 1dxz -0.001480 -0.001564 0.000075 -0.000295 0.002408 -0.001255 31O 1dyz -0.003240 -0.000036 -0.001071 -0.000189 0.003964 -0.001897 31O 1dx2y2 0.002175 0.003793 0.000319 0.000138 0.002141 -0.003266 31O 1dxy -0.000232 -0.002753 -0.001349 0.002794 -0.003047 0.001925 31O 2dz2 -0.009028 -0.005451 -0.012444 0.000259 0.004013 0.003214 31O 2dxz 0.008922 -0.001875 -0.006481 0.010112 0.010613 0.016422 31O 2dyz 0.010856 -0.026332 -0.018891 0.016023 0.008243 0.015099 31O 2dx2y2 -0.019083 -0.007752 -0.000549 0.004793 0.004988 0.007037 31O 2dxy -0.017696 0.007171 0.005441 -0.021212 -0.015696 -0.008142 31O 1f0 0.001489 0.000413 -0.000747 -0.000530 0.000283 0.001541 31O 1f+1 0.000190 -0.000398 0.000296 0.000251 -0.000151 0.000069 31O 1f-1 0.000197 -0.000886 -0.000361 -0.000871 -0.000115 -0.000831 31O 1f+2 -0.001085 -0.001255 -0.000447 -0.001261 0.000102 0.000581 31O 1f-2 -0.001159 0.000583 0.000638 -0.001268 0.000089 -0.001361 31O 1f+3 -0.000473 -0.000716 0.000060 0.000840 -0.000022 0.001685 31O 1f-3 -0.001971 -0.000881 0.000363 -0.000424 -0.000248 0.000340 32O 1s 0.001646 0.001708 0.017656 0.003684 0.000640 -0.001544 32O 2s 0.003793 0.003820 0.039182 0.008142 0.001450 -0.003773 32O 3s -0.004271 -0.000453 0.002764 0.000153 -0.000321 0.006684 32O 4s -0.055577 -0.062998 -0.549178 -0.073456 -0.018207 0.030865 32O 5s 0.186676 0.138848 0.853954 -0.223905 0.033374 -0.051101 32O 1pz -0.039277 0.021350 -0.032816 0.011601 -0.020165 -0.077281 32O 1px 0.001744 0.016641 0.035603 -0.024125 -0.005961 -0.035645 32O 1py -0.023895 -0.023192 -0.020551 0.051947 0.000348 0.021085 32O 2pz -0.079287 0.037327 -0.085297 0.015666 -0.038335 -0.151632 32O 2px 0.003385 0.040564 0.120896 -0.024004 -0.007688 -0.080726 32O 2py -0.038009 -0.039031 -0.023659 0.126409 0.002007 0.037345 32O 3pz 0.301462 -0.104312 0.197428 0.011829 -0.055407 0.579841 32O 3px -0.087014 -0.187145 -0.259068 -0.095256 -0.030013 0.417587 32O 3py 0.167094 0.169988 -0.043045 -0.381853 -0.005982 -0.157693 32O 1dz2 -0.001039 0.000204 0.000705 -0.000276 0.001054 0.000534 32O 1dxz -0.000678 -0.000881 -0.000418 0.000174 -0.001295 0.000787 32O 1dyz -0.001450 0.001016 -0.000578 -0.000030 0.002148 -0.003260 32O 1dx2y2 0.000465 0.000316 0.002177 -0.000795 -0.000342 -0.000413 32O 1dxy 0.000811 0.000687 0.000299 0.000018 0.000832 -0.002241 32O 2dz2 0.000334 -0.003644 0.004318 -0.004507 0.000149 -0.003176 32O 2dxz 0.010328 0.005419 0.000590 0.001574 0.000413 0.003663 32O 2dyz 0.008189 -0.006148 -0.002296 -0.008755 -0.004008 0.017272 32O 2dx2y2 0.001013 -0.002246 0.006907 -0.015277 0.001619 0.004130 32O 2dxy -0.007033 0.008300 0.010067 0.024393 -0.000361 0.009294 32O 1f0 0.000563 0.000135 -0.000875 -0.000487 -0.000129 -0.000718 32O 1f+1 -0.000992 -0.000343 0.000417 0.000312 0.000030 -0.000704 32O 1f-1 0.000794 -0.000172 -0.000568 -0.001602 0.000152 -0.000273 32O 1f+2 -0.000157 0.000302 0.000863 0.000535 0.000021 0.000884 32O 1f-2 0.000820 0.000035 -0.000532 -0.000909 -0.000314 -0.000119 32O 1f+3 -0.000440 0.000251 0.000626 0.000690 0.000029 -0.000345 32O 1f-3 -0.000301 -0.000896 -0.000476 0.000406 0.000083 0.000069 33O 1s -0.006209 0.003086 0.003996 -0.000695 0.010045 0.003481 33O 2s -0.015593 0.007860 0.009820 -0.002849 0.024241 0.007151 33O 3s 0.037233 -0.017019 -0.012322 0.021170 -0.032997 0.016367 33O 4s -0.014436 0.046567 -0.046830 -0.121391 -0.121196 -0.147749 33O 5s -0.467832 -0.519789 -0.316819 0.559303 0.106322 -0.022529 33O 1pz 0.061450 0.017793 -0.035083 0.067055 -0.055038 0.036076 33O 1px -0.013870 -0.018322 -0.008530 0.029677 0.046934 -0.011359 33O 1py -0.027738 -0.025697 -0.011276 -0.004529 -0.033523 0.020404 33O 2pz 0.070427 0.022486 -0.084600 0.128381 -0.044467 0.026493 33O 2px 0.067032 0.001105 0.002228 0.022023 0.050997 0.044398 33O 2py -0.056477 -0.066555 -0.034758 -0.010049 -0.046372 0.042066 33O 3pz -0.711297 -0.124096 -0.065243 -0.268743 -0.187838 -0.471811 33O 3px -0.169491 0.258472 0.392104 -0.303535 0.135069 0.208248 33O 3py -0.154048 0.341152 0.008022 -0.025867 0.010520 -0.250768 33O 1dz2 0.002967 -0.001163 0.001240 0.002546 0.002924 0.003032 33O 1dxz -0.002126 -0.001776 -0.002576 0.002234 -0.004515 -0.003746 33O 1dyz -0.001150 0.002853 0.002936 -0.000702 0.002659 0.002909 33O 1dx2y2 -0.003944 0.001807 0.002026 -0.004611 0.001647 0.001524 33O 1dxy -0.003049 0.001365 -0.000273 -0.000567 -0.001294 0.000636 33O 2dz2 -0.015595 0.016522 0.002804 -0.003812 0.014357 -0.008946 33O 2dxz 0.017385 0.027936 0.004542 -0.002799 -0.016599 0.023055 33O 2dyz -0.021133 -0.001187 0.009156 -0.010227 0.002429 0.008047 33O 2dx2y2 -0.001450 -0.004473 -0.005986 0.006853 0.006474 -0.020072 33O 2dxy -0.003812 0.003243 0.011053 -0.008458 -0.003728 0.003997 33O 1f0 -0.000438 0.001636 0.000162 -0.000991 0.000030 0.001768 33O 1f+1 0.001137 0.000410 0.000406 -0.000705 -0.000409 0.001608 33O 1f-1 -0.000790 -0.000126 0.000563 0.000923 0.000135 -0.000635 33O 1f+2 0.000217 -0.001836 -0.000750 0.000129 0.000094 -0.002466 33O 1f-2 0.001298 -0.000341 -0.000021 0.000291 0.000025 0.000428 33O 1f+3 0.000930 -0.001543 -0.000220 0.000495 -0.000103 -0.001075 33O 1f-3 0.000291 0.000271 0.000612 -0.000335 0.000132 0.000563 34O 1s 0.002122 0.004705 -0.006390 -0.001544 0.010011 0.000139 34O 2s 0.005345 0.011908 -0.015737 -0.005067 0.024102 -0.000733 34O 3s -0.011329 -0.030034 0.025568 0.025530 -0.032439 0.025730 34O 4s 0.044186 0.024759 0.051778 -0.137734 -0.121229 -0.120359 34O 5s -0.394097 0.328441 0.058981 0.982338 0.141887 -0.264865 34O 1pz -0.035188 0.025204 0.017510 0.053370 -0.028462 0.036263 34O 1px 0.022528 -0.029009 0.029434 0.006789 -0.074088 0.021141 34O 1py -0.011982 0.040140 -0.029328 -0.038861 0.024828 -0.000152 34O 2pz -0.079206 0.037625 0.048420 0.086292 -0.042893 0.084268 34O 2px 0.016855 0.023424 0.036955 0.072307 -0.069127 -0.042431 34O 2py -0.035432 0.088490 -0.045115 -0.089362 0.015297 0.001779 34O 3pz 0.376801 0.171635 -0.153448 -0.417869 0.074271 -0.393369 34O 3px -0.254948 0.170171 0.242093 0.357549 -0.192191 -0.452302 34O 3py 0.058329 -0.706952 0.102555 0.389753 0.055853 0.398451 34O 1dz2 -0.000824 -0.001290 0.002359 0.003176 -0.003026 -0.002600 34O 1dxz -0.000615 -0.003078 -0.000296 0.003312 0.000426 0.002991 34O 1dyz -0.003057 -0.002561 0.003106 0.002207 -0.001180 0.000780 34O 1dx2y2 0.002035 0.000233 -0.001671 -0.005646 0.002778 0.002003 34O 1dxy 0.000302 0.004884 0.001680 -0.001587 -0.003532 -0.004574 34O 2dz2 -0.005746 -0.006102 0.004024 0.005315 -0.012936 0.018874 34O 2dxz 0.000309 0.003212 -0.001437 0.000547 0.000087 -0.006043 34O 2dyz -0.000098 -0.017746 0.014883 0.010419 0.001899 0.005183 34O 2dx2y2 -0.032429 0.001606 0.002616 0.025245 0.008590 -0.011006 34O 2dxy 0.001022 -0.017757 0.008751 -0.001261 -0.017807 0.009539 34O 1f0 -0.000141 -0.000965 -0.000147 -0.000782 -0.000079 -0.000084 34O 1f+1 0.001440 0.000387 -0.000027 -0.001462 0.000162 0.002124 34O 1f-1 0.000320 0.000488 -0.000184 0.000092 0.000096 -0.001124 34O 1f+2 0.001051 0.000922 0.000292 -0.000374 -0.000090 0.000065 34O 1f-2 -0.000055 -0.001000 0.000556 0.000261 -0.000117 -0.000505 34O 1f+3 0.002098 0.000785 -0.000838 -0.001066 0.000179 -0.000248 34O 1f-3 0.000053 0.001122 -0.000277 0.000481 0.000482 -0.001900 35O 1s -0.004945 0.003206 -0.003818 -0.003122 -0.009662 0.005960 35O 2s -0.012392 0.007758 -0.010070 -0.008301 -0.023108 0.013358 35O 3s 0.029265 -0.011427 0.029216 0.027910 0.027710 0.003970 35O 4s -0.024174 0.018970 -0.017992 -0.060084 0.146765 -0.161049 35O 5s -0.355825 -0.365222 -0.118934 -0.166058 -0.236051 -0.011601 35O 1pz 0.038381 0.008124 0.049852 -0.025052 0.023619 0.022312 35O 1px 0.053034 0.026676 0.040133 0.017477 0.066103 -0.000770 35O 1py -0.007829 -0.016501 0.032914 0.038624 0.058315 0.006011 35O 2pz 0.089014 0.036996 0.100201 -0.072939 0.025940 0.055491 35O 2px 0.027619 0.040993 0.017246 -0.026375 0.061863 -0.054024 35O 2py -0.050859 -0.053202 0.061105 0.015796 0.073071 0.002320 35O 3pz -0.687898 -0.056704 -0.467031 0.193745 0.013382 -0.333808 35O 3px -0.137152 -0.417673 0.010509 -0.124267 0.175831 -0.308057 35O 3py -0.163018 0.138848 -0.206793 -0.129762 0.042548 -0.331510 35O 1dz2 -0.001291 -0.001103 -0.000788 -0.000709 0.001017 -0.000400 35O 1dxz 0.005189 -0.001686 0.002863 0.000614 -0.002556 0.003168 35O 1dyz -0.000073 0.002582 -0.001224 -0.000824 -0.002113 0.003857 35O 1dx2y2 -0.002940 0.001450 -0.000219 0.000444 -0.001794 0.002141 35O 1dxy -0.000507 0.002399 -0.001085 0.001343 -0.003810 0.003490 35O 2dz2 -0.001733 0.027679 -0.000382 -0.003622 0.008051 0.006475 35O 2dxz -0.009400 0.007065 -0.003246 -0.014800 -0.013036 -0.003827 35O 2dyz -0.021506 -0.000770 -0.019207 -0.000860 -0.005668 0.005759 35O 2dx2y2 -0.003378 -0.005608 -0.013807 -0.013589 -0.012735 -0.018411 35O 2dxy -0.010981 -0.009698 -0.016377 -0.020219 -0.014372 -0.011387 35O 1f0 0.000775 -0.000308 0.000750 0.000605 0.000256 0.000410 35O 1f+1 -0.000718 0.001792 -0.000192 0.000651 0.000065 0.002367 35O 1f-1 0.000293 -0.000080 -0.000440 0.001561 -0.000383 0.000578 35O 1f+2 -0.000232 0.000545 -0.000263 -0.000746 0.000082 -0.000064 35O 1f-2 -0.001340 0.000337 -0.001087 0.000348 -0.000331 -0.000453 35O 1f+3 -0.001114 0.000903 0.000648 0.000531 0.000190 0.000262 35O 1f-3 -0.000437 0.001904 0.000978 -0.000173 -0.000020 0.002417 198 199 200 201 202 203 0.54777 0.54821 0.55916 0.57189 0.57695 0.57731 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000029 -0.000140 -0.003250 0.003713 0.001240 -0.000186 0Cu 2s -0.000741 0.001219 0.008504 -0.014989 -0.004232 -0.000503 0Cu 3s -0.001647 0.000211 -0.028673 0.023741 0.009267 -0.003344 0Cu 4s 0.010632 -0.011938 -0.017563 0.084950 0.019637 0.010823 0Cu 5s -0.076999 -0.027461 0.564328 -1.598495 -0.188148 -0.308054 0Cu 6s 0.303826 0.120461 -0.600492 2.175541 -0.220252 0.393877 0Cu 1pz -0.011430 0.002050 0.004488 0.002899 0.025618 0.016295 0Cu 1px 0.000061 -0.000494 -0.015108 0.015035 0.008324 -0.002004 0Cu 1py 0.033180 -0.023764 -0.016704 0.004743 -0.014861 0.029630 0Cu 2pz 0.031573 -0.006209 -0.012312 -0.009838 -0.071139 -0.045283 0Cu 2px 0.000269 0.001432 0.041158 -0.037883 -0.023433 0.005777 0Cu 2py -0.094844 0.067448 0.047983 -0.012979 0.041435 -0.082107 0Cu 3pz 0.025908 0.001238 -0.010403 0.013845 -0.052983 -0.032740 0Cu 3px -0.004885 0.000604 0.038446 -0.071047 -0.013787 0.001912 0Cu 3py -0.032893 0.028730 0.015812 -0.011768 0.028114 -0.063457 0Cu 1dz2 0.003734 -0.020413 0.010587 0.007666 -0.012272 -0.007607 0Cu 1dxz -0.016218 0.000943 0.009787 -0.011505 -0.005812 0.003231 0Cu 1dyz 0.015390 -0.006474 0.006787 -0.011352 0.006319 0.004073 0Cu 1dx2y2 -0.000310 -0.013832 -0.014483 0.015180 -0.009784 -0.006511 0Cu 1dxy -0.045452 0.042453 -0.019789 0.017370 -0.008406 -0.003054 0Cu 2dz2 0.001744 -0.019068 0.006691 0.001687 -0.024060 -0.010925 0Cu 2dxz -0.015755 -0.000939 0.005239 -0.006269 -0.001427 0.006798 0Cu 2dyz 0.014443 0.005199 0.003616 -0.005221 0.006513 -0.000181 0Cu 2dx2y2 -0.009311 -0.009687 -0.009808 0.001265 -0.004067 -0.008753 0Cu 2dxy -0.025208 0.022616 -0.009583 0.011841 -0.012512 0.008533 0Cu 3dz2 -0.028205 0.050695 -0.024681 -0.009765 0.129721 0.050706 0Cu 3dxz 0.061905 0.010572 -0.019510 -0.004245 -0.010918 -0.039762 0Cu 3dyz -0.095066 -0.083937 -0.009507 0.002340 -0.003394 0.018445 0Cu 3dx2y2 0.052065 0.019306 0.043634 0.039160 0.002006 0.044690 0Cu 3dxy 0.049310 -0.066203 0.011344 -0.016884 0.060295 -0.066236 0Cu 4pz -0.597962 0.027627 0.225436 -0.154945 1.030336 0.616511 0Cu 4px 0.006127 0.001158 -0.823434 1.140385 0.347686 -0.051474 0Cu 4py 0.627191 -0.491595 -0.472769 0.252110 -0.523583 1.259712 0Cu 4dz2 0.243047 0.698681 0.043204 0.770527 0.111667 0.127943 0Cu 4dxz -0.189759 0.195513 0.107449 0.679415 -0.463227 -0.428052 0Cu 4dyz 1.161452 1.160379 -0.004823 0.083888 -0.010348 0.226729 0Cu 4dx2y2 0.801502 -0.188346 -0.210348 -0.659120 -0.264704 0.233955 0Cu 4dxy -0.294544 0.999311 0.333905 -0.643792 0.522568 -0.189505 0Cu 1f0 -0.000193 -0.000234 -0.000769 -0.000247 0.001182 -0.000463 0Cu 1f+1 0.000239 -0.000008 0.001082 0.000701 -0.000737 -0.000388 0Cu 1f-1 -0.000511 -0.000085 0.000718 0.000146 -0.000211 -0.002002 0Cu 1f+2 -0.000468 -0.000701 0.001719 0.000976 0.001350 0.000624 0Cu 1f-2 0.000128 0.000976 0.000926 -0.000120 0.000928 -0.001095 0Cu 1f+3 0.000298 -0.000116 0.001750 0.000595 -0.000894 0.000274 0Cu 1f-3 -0.000523 -0.000051 0.000819 0.000064 0.000596 -0.000469 1Cu 1s -0.000140 -0.000088 -0.003332 -0.003449 0.001485 -0.000053 1Cu 2s 0.001797 -0.000545 0.009180 0.014416 -0.005319 -0.001040 1Cu 3s 0.001215 -0.002094 -0.028597 -0.021190 0.010659 -0.002494 1Cu 4s -0.018801 0.009550 -0.023245 -0.084392 0.026008 0.013768 1Cu 5s 0.080491 -0.113144 0.678613 1.557755 -0.301787 -0.363645 1Cu 6s -0.004301 0.303202 -0.800544 -2.103934 0.006736 0.541346 1Cu 1pz -0.002346 0.012068 -0.004147 0.000770 -0.026423 -0.017161 1Cu 1px 0.000719 0.000575 0.016244 0.013396 -0.009545 0.001109 1Cu 1py 0.029974 -0.027964 0.018143 0.003100 0.015155 -0.031898 1Cu 2pz 0.006798 -0.033215 0.011189 -0.003844 0.073094 0.047491 1Cu 2px -0.001887 -0.001969 -0.043997 -0.033305 0.026391 -0.003461 1Cu 2py -0.084936 0.079851 -0.051796 -0.008313 -0.042149 0.088007 1Cu 3pz 0.002195 -0.027541 0.011760 0.017566 0.055680 0.035300 1Cu 3px -0.003216 0.003473 -0.043826 -0.067673 0.020111 0.001793 1Cu 3py -0.035472 0.026515 -0.019463 -0.009398 -0.028606 0.069970 1Cu 1dz2 -0.021755 -0.001471 0.009623 -0.008888 -0.012597 -0.007083 1Cu 1dxz 0.005850 -0.013727 0.011983 0.011442 -0.006219 0.002592 1Cu 1dyz -0.009839 0.013807 0.006875 0.011128 0.004712 0.003277 1Cu 1dx2y2 -0.012610 -0.002732 -0.016154 -0.014937 -0.009713 -0.006743 1Cu 1dxy 0.050333 -0.037894 -0.019559 -0.016875 -0.005608 -0.002348 1Cu 2dz2 -0.019362 -0.002593 0.006162 -0.003644 -0.024261 -0.010850 1Cu 2dxz 0.002971 -0.014809 0.006477 0.006816 -0.000926 0.007029 1Cu 2dyz 0.001539 0.015378 0.003405 0.004835 0.005741 -0.000757 1Cu 2dx2y2 -0.007678 -0.010381 -0.010199 -0.001033 -0.004236 -0.009421 1Cu 2dxy 0.028318 -0.022746 -0.009679 -0.011705 -0.010591 0.009598 1Cu 3dz2 0.053791 -0.015574 -0.021521 0.019552 0.128075 0.050399 1Cu 3dxz -0.002077 0.060712 -0.021342 0.000816 -0.015284 -0.042617 1Cu 3dyz -0.061034 -0.108964 -0.005388 0.003521 -0.004536 0.019894 1Cu 3dx2y2 0.010030 0.051065 0.041734 -0.039346 0.003819 0.048404 1Cu 3dxy -0.079260 0.045447 0.010634 0.017229 0.052912 -0.070986 1Cu 4pz -0.102379 0.599299 -0.244366 -0.231215 -1.050637 -0.644802 1Cu 4px 0.032949 -0.001578 0.905505 1.062346 -0.434489 -0.005877 1Cu 4py 0.586131 -0.480956 0.515644 0.187839 0.502255 -1.344633 1Cu 4dz2 0.630267 0.320907 -0.019359 -0.756587 0.164271 0.169074 1Cu 4dxz 0.304121 -0.152562 0.072266 -0.732184 -0.456839 -0.449527 1Cu 4dyz 0.910711 1.327006 -0.040841 -0.113792 -0.014956 0.241692 1Cu 4dx2y2 -0.372996 0.798781 -0.173164 0.637176 -0.338976 0.231718 1Cu 4dxy 1.033876 -0.108247 0.399031 0.620954 0.515635 -0.246942 1Cu 1f0 0.000175 0.000208 0.000746 -0.000366 -0.001092 0.000493 1Cu 1f+1 0.000036 -0.000242 -0.001031 0.000840 0.000763 0.000400 1Cu 1f-1 -0.000024 0.000525 -0.000698 0.000280 0.000195 0.001929 1Cu 1f+2 0.000620 0.000598 -0.001630 0.000944 -0.001343 -0.000666 1Cu 1f-2 -0.000891 -0.000314 -0.000945 -0.000045 -0.000960 0.001064 1Cu 1f+3 0.000131 -0.000250 -0.001677 0.000760 0.000855 -0.000322 1Cu 1f-3 0.000009 0.000452 -0.000825 0.000090 -0.000645 0.000501 2C 1s 0.016229 0.009584 0.008086 0.000088 0.003078 0.004632 2C 2s 0.037921 0.025102 0.020731 -0.000431 0.007937 0.011377 2C 3s -0.014744 -0.067328 -0.011011 0.007538 -0.017867 -0.017703 2C 4s -0.578409 0.348338 -0.006156 -0.063301 -0.040430 -0.014529 2C 5s -1.302584-12.224783 -8.280289 2.341164 -0.386834 -1.898449 2C 1pz -0.005437 0.002804 0.013283 0.026892 -0.012739 0.044486 2C 1px 0.028598 -0.008970 0.009342 -0.066536 -0.013303 -0.115999 2C 1py 0.005318 0.045848 0.020365 -0.009631 0.007353 -0.014126 2C 2pz 0.028756 0.094549 0.004110 0.119178 -0.017622 0.181253 2C 2px 0.109782 -0.000787 0.017360 -0.255076 -0.126276 -0.392047 2C 2py 0.033788 0.271110 0.048594 -0.028940 0.066564 0.003399 2C 3pz -0.436553 -3.071178 -2.237270 0.384703 0.144861 -0.912489 2C 3px -0.186289 -0.625554 -0.660699 0.905607 -0.217357 0.970978 2C 3py -0.715771 -1.841099 -1.112538 0.419820 -0.391141 -0.135785 2C 1dz2 -0.000327 -0.002549 -0.004938 -0.001157 0.000130 -0.003516 2C 1dxz -0.000588 -0.003086 -0.004068 0.004289 0.004825 0.005384 2C 1dyz -0.001809 -0.003933 -0.003471 0.001462 -0.000605 -0.001156 2C 1dx2y2 -0.000871 0.003620 0.002964 0.000957 0.001439 0.001022 2C 1dxy -0.000911 -0.000934 -0.000088 0.001408 -0.001054 0.004134 2C 2dz2 0.028304 0.070162 0.011833 -0.008189 0.042704 0.000303 2C 2dxz -0.039766 0.071470 0.016643 0.001068 -0.003698 0.055940 2C 2dyz 0.070537 -0.003539 -0.017654 0.039354 -0.022239 0.035194 2C 2dx2y2 -0.017025 0.016322 -0.036891 0.013133 0.034792 0.048815 2C 2dxy 0.002644 0.019307 -0.016660 -0.027733 0.107730 -0.020421 2C 1f0 -0.002138 -0.003511 -0.002586 -0.000961 -0.005951 -0.004742 2C 1f+1 -0.001366 0.001725 0.000776 0.001222 -0.001039 0.001743 2C 1f-1 -0.004508 -0.000505 -0.006566 0.002640 0.001108 0.001758 2C 1f+2 -0.002276 0.000961 0.000779 0.000882 -0.000118 0.001625 2C 1f-2 -0.010065 -0.004563 -0.009147 -0.001747 -0.002290 -0.004373 2C 1f+3 0.009475 0.009907 0.006982 -0.001941 0.000887 0.001369 2C 1f-3 -0.006137 -0.008921 -0.005637 0.000691 -0.001470 -0.003096 3C 1s -0.016616 -0.006665 0.006438 0.001118 -0.001914 0.001100 3C 2s -0.039126 -0.018506 0.016738 0.002138 -0.005014 0.002192 3C 3s 0.059541 0.027907 -0.007356 0.012621 0.012024 -0.001195 3C 4s 0.160278 -0.103490 0.003697 -0.182131 0.038693 0.005846 3C 5s 0.938835 14.066339 -7.383409 0.680742 0.439192 0.085676 3C 1pz -0.042630 -0.005319 0.013169 0.008100 0.026702 0.001624 3C 1px 0.022112 -0.014135 0.006873 -0.075314 -0.108591 0.029357 3C 1py 0.011911 -0.014291 -0.015419 -0.010983 -0.026701 -0.005003 3C 2pz -0.276795 0.009609 0.022503 0.029284 0.033522 -0.034610 3C 2px -0.011989 -0.012109 0.003889 -0.330312 -0.376434 0.191857 3C 2py 0.220087 -0.115152 0.003426 -0.028512 -0.125700 -0.047042 3C 3pz 0.502374 1.857745 -0.810155 -0.019581 -0.123579 -0.116711 3C 3px -0.119960 1.303699 -0.523867 0.604781 1.128120 0.223740 3C 3py -0.058877 -3.718860 2.110918 0.040813 0.103512 0.078683 3C 1dz2 0.000937 -0.000217 0.000488 0.001239 -0.000372 -0.000194 3C 1dxz 0.000138 0.002255 -0.002465 -0.000669 0.002848 0.000781 3C 1dyz 0.000541 -0.005864 0.002484 0.001657 0.000238 -0.002412 3C 1dx2y2 0.000053 -0.005387 0.005945 0.001094 0.004695 -0.000381 3C 1dxy 0.001189 -0.004096 0.002472 -0.005244 -0.005336 0.004738 3C 2dz2 0.023362 0.014225 0.022636 0.005584 0.085483 0.068722 3C 2dxz -0.036916 0.045742 0.012915 0.020327 0.024856 -0.048983 3C 2dyz 0.074776 -0.031754 0.032754 -0.007562 0.006575 -0.024959 3C 2dx2y2 0.060942 0.024599 -0.027426 0.018443 0.008164 -0.036869 3C 2dxy 0.096370 -0.038149 -0.002120 -0.005954 -0.058965 -0.015333 3C 1f0 0.003572 -0.000425 0.002016 0.002632 0.002878 -0.002430 3C 1f+1 0.011256 0.007638 -0.006466 -0.000461 -0.000124 0.000682 3C 1f-1 0.005612 0.005323 -0.003567 -0.002336 0.002324 0.001801 3C 1f+2 -0.004571 -0.008006 0.008741 0.001406 0.000103 -0.000024 3C 1f-2 0.003521 -0.001674 0.000659 0.001187 0.001335 -0.002243 3C 1f+3 -0.000950 0.008497 -0.004500 0.003374 0.006574 -0.003029 3C 1f-3 0.002312 0.001261 -0.001311 0.000191 -0.002238 -0.002512 4C 1s -0.002841 0.006648 -0.006530 -0.000201 -0.001753 -0.001892 4C 2s -0.005996 0.014263 -0.015132 -0.000361 -0.003370 -0.004517 4C 3s 0.111782 0.014666 -0.021963 -0.015674 0.009067 0.033601 4C 4s -0.917893 -0.763921 0.174340 0.223424 -0.086001 -0.247863 4C 5s -1.118782 5.941108 6.766298 -1.367951 -0.316456 0.801875 4C 1pz -0.037866 0.013643 0.045765 -0.060489 -0.031912 -0.074764 4C 1px -0.067353 0.013395 -0.017857 0.165846 0.054262 0.228441 4C 1py -0.032603 -0.007558 0.016837 0.003340 0.005947 0.048743 4C 2pz -0.168788 0.111544 0.222727 0.033790 0.011151 0.016958 4C 2px -0.121126 0.126849 -0.089812 -0.069140 -0.086717 -0.047688 4C 2py -0.135242 0.209642 0.156999 -0.052940 0.004556 0.020968 4C 3pz -2.229703 -6.645113 -3.657898 1.565762 -0.460660 -0.972795 4C 3px -0.191919 -1.542915 -0.680931 -0.840463 0.069372 -0.714173 4C 3py -1.004895 -4.749641 -2.510929 0.789179 -0.046328 -0.841219 4C 1dz2 -0.003709 -0.003876 -0.003546 0.005785 0.003808 0.007215 4C 1dxz 0.002640 -0.003598 -0.002498 -0.008328 -0.005042 -0.011138 4C 1dyz -0.006989 -0.005652 -0.009999 0.003360 -0.004514 -0.001251 4C 1dx2y2 0.003058 0.004014 0.004382 0.000523 0.000780 0.000600 4C 1dxy 0.000881 -0.000592 -0.001717 -0.005469 0.000085 -0.010874 4C 2dz2 0.070408 -0.176855 -0.006619 0.100897 -0.012799 0.085351 4C 2dxz 0.132806 0.006877 -0.072935 -0.217707 -0.102360 -0.225874 4C 2dyz 0.023315 -0.047837 0.073146 -0.006532 0.089492 0.025354 4C 2dx2y2 -0.194645 -0.017077 0.046640 0.005554 -0.115666 -0.039199 4C 2dxy -0.063529 0.014683 0.053837 -0.130014 -0.083228 -0.197753 4C 1f0 0.006558 -0.002683 -0.005986 0.000069 -0.003135 -0.002349 4C 1f+1 0.015396 -0.003218 -0.012676 -0.003006 0.004409 0.001658 4C 1f-1 0.000646 -0.003049 -0.002188 0.004721 0.004247 0.006121 4C 1f+2 -0.011151 -0.003612 0.010083 0.009227 0.001841 0.009079 4C 1f-2 -0.000590 0.001132 -0.001712 -0.006550 -0.005912 -0.006112 4C 1f+3 -0.000308 -0.004678 0.003485 0.008350 0.004364 0.012417 4C 1f-3 0.008368 -0.002912 -0.009802 0.008014 0.005918 0.013923 5C 1s -0.001052 -0.004608 -0.006684 0.000652 0.004174 -0.000174 5C 2s -0.001319 -0.011368 -0.015403 0.002372 0.009570 -0.000910 5C 3s -0.146266 0.078091 -0.033808 -0.024029 -0.064924 0.008521 5C 4s 1.149282 0.201876 0.296289 0.130622 0.392316 -0.003364 5C 5s 1.034699 -7.349817 6.432748 -0.656362 0.589599 0.374188 5C 1pz 0.085605 -0.035712 0.011578 -0.060193 -0.087538 0.027962 5C 1px -0.020663 -0.001286 0.047978 0.172371 0.213558 -0.098867 5C 1py -0.084378 0.034533 -0.035669 0.055718 0.059501 -0.023320 5C 2pz 0.159862 -0.249316 0.128784 -0.012212 0.017004 -0.016879 5C 2px -0.048496 -0.082353 0.219725 -0.051298 -0.035461 0.075579 5C 2py -0.226391 0.233059 -0.160544 0.004925 -0.078417 -0.009480 5C 3pz 0.196494 5.102047 -1.908866 0.243948 0.486249 0.131072 5C 3px 0.483487 3.029070 -1.310342 -0.981744 -0.419546 -0.076067 5C 3py -0.715268 -8.286436 3.082369 -0.175414 -0.727471 -0.152301 5C 1dz2 -0.001198 0.002914 -0.000804 0.000570 0.005357 0.001109 5C 1dxz -0.000493 0.008500 -0.003250 -0.003388 -0.007007 0.000560 5C 1dyz -0.001240 -0.009740 0.008360 -0.003954 -0.009826 0.000964 5C 1dx2y2 0.006166 -0.015814 0.004568 -0.004602 -0.004671 0.001717 5C 1dxy -0.001259 -0.006511 0.003934 0.010695 0.010995 -0.009496 5C 2dz2 -0.130496 -0.051563 -0.055433 0.085081 -0.054615 -0.085156 5C 2dxz -0.039749 -0.041029 -0.015910 -0.125458 -0.210722 0.025229 5C 2dyz -0.103557 0.082983 -0.096441 -0.085068 -0.032785 0.095515 5C 2dx2y2 0.025807 0.002753 0.085024 -0.155140 -0.115677 0.104489 5C 2dxy -0.025289 0.008657 -0.012648 0.122665 0.211305 -0.084689 5C 1f0 -0.003615 0.001021 -0.004403 -0.004423 -0.011527 0.003274 5C 1f+1 -0.009359 0.003578 -0.010290 0.004978 0.006334 -0.005062 5C 1f-1 0.001302 0.001705 -0.000110 -0.004639 0.000281 0.004447 5C 1f+2 0.003898 -0.006218 0.002289 0.000963 0.003019 -0.002594 5C 1f-2 0.009645 -0.006655 0.007391 0.012085 0.016476 -0.008334 5C 1f+3 -0.011008 0.007102 -0.011869 0.007044 0.002561 -0.007504 5C 1f-3 0.012107 -0.007504 0.012365 -0.002681 0.006429 0.000936 6C 1s -0.004461 -0.001501 -0.006754 0.000317 0.003824 -0.000101 6C 2s -0.011143 -0.002575 -0.015666 -0.000177 0.008690 -0.000667 6C 3s 0.098723 -0.132487 -0.027079 0.024408 -0.053169 0.005805 6C 4s 0.032642 1.167371 0.257750 -0.164689 0.326677 -0.008817 6C 5s -7.506491 -0.068149 6.349516 0.365802 0.419534 0.518782 6C 1pz 0.045737 -0.076829 -0.014474 -0.054449 0.092285 -0.027300 6C 1px 0.008265 0.019119 -0.034432 0.164129 -0.223983 0.091979 6C 1py -0.044028 0.077668 0.038254 0.050951 -0.064553 0.024747 6C 2pz 0.277821 -0.125652 -0.123896 -0.005439 -0.003837 0.015783 6C 2px 0.054740 0.073092 -0.219619 -0.035308 0.047855 -0.064566 6C 2py -0.268919 0.193891 0.151500 -0.001634 0.062600 0.013293 6C 3pz -4.991151 -1.023311 1.881212 0.177022 -0.575894 -0.063150 6C 3px -2.921812 -0.971388 1.196166 -0.952921 0.460616 0.161706 6C 3py 8.044190 2.080279 -3.012261 -0.089783 0.847718 0.015609 6C 1dz2 0.002869 -0.000723 -0.000803 -0.000181 0.005740 0.001055 6C 1dxz 0.008714 0.001072 -0.002694 0.002900 -0.006847 0.000090 6C 1dyz -0.009104 -0.003233 0.008620 0.002928 -0.009736 0.001359 6C 1dx2y2 -0.016088 0.003271 0.004559 0.004249 -0.005899 0.001951 6C 1dxy -0.007159 -0.002271 0.002950 -0.010296 0.011375 -0.008712 6C 2dz2 -0.034820 -0.135683 -0.058776 -0.082625 -0.045283 -0.083666 6C 2dxz -0.020599 -0.059045 -0.004544 0.116955 -0.213017 0.022164 6C 2dyz 0.104688 -0.087916 -0.086983 0.093597 -0.032644 0.086511 6C 2dx2y2 0.011368 0.031418 0.094329 0.145099 -0.136005 0.090120 6C 2dxy -0.005145 -0.008822 -0.021209 -0.111283 0.217039 -0.082115 6C 1f0 -0.002418 0.003922 0.003944 -0.004176 0.011518 -0.002969 6C 1f+1 -0.004397 0.008432 0.010283 0.003912 -0.007397 0.004952 6C 1f-1 -0.001934 -0.001306 -0.000209 -0.004656 -0.000150 -0.004318 6C 1f+2 0.006775 -0.002682 -0.002156 0.000919 -0.002859 0.002302 6C 1f-2 0.009309 -0.009234 -0.006130 0.012004 -0.016431 0.007604 6C 1f+3 -0.008150 0.009629 0.011900 0.006223 -0.003847 0.007181 6C 1f-3 0.008939 -0.011084 -0.012185 -0.001982 -0.005233 -0.000703 7C 1s 0.007140 -0.001264 -0.006296 0.000458 -0.001691 -0.002087 7C 2s 0.015427 -0.002558 -0.014598 0.000995 -0.003339 -0.005165 7C 3s -0.014777 0.105350 -0.025349 0.019390 0.011221 0.045971 7C 4s -0.532776 -1.020398 0.179071 -0.243762 -0.078735 -0.289197 7C 5s 6.121310 0.368117 7.003290 0.784451 -0.467633 0.359527 7C 1pz -0.022754 0.031499 -0.050752 -0.052319 0.037351 0.080648 7C 1px -0.031200 0.065757 0.025366 0.148465 -0.066251 -0.234103 7C 1py -0.002162 0.031695 -0.018396 0.001533 -0.008873 -0.049533 7C 2pz -0.151740 0.131407 -0.227906 0.051195 -0.012568 -0.002757 7C 2px -0.147179 0.084735 0.073408 -0.065234 0.097509 0.063833 7C 2py -0.234264 0.077372 -0.168916 -0.038693 0.000275 -0.001831 7C 3pz 6.246158 3.666070 3.877122 1.222963 0.289510 0.611942 7C 3px 1.504845 0.498733 0.622211 -0.876872 -0.017896 0.686324 7C 3py 4.559997 2.030187 2.634116 0.546039 -0.029305 0.643661 7C 1dz2 -0.003364 -0.004664 -0.003923 -0.005010 0.004921 0.008788 7C 1dxz -0.004901 0.001522 -0.002391 0.007504 -0.005321 -0.010621 7C 1dyz -0.004455 -0.008264 -0.010228 -0.002872 -0.003907 -0.000420 7C 1dx2y2 0.003773 0.004229 0.004554 -0.000777 0.000365 -0.000410 7C 1dxy -0.001123 0.001029 -0.001364 0.005017 -0.000305 -0.011410 7C 2dz2 -0.174656 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-0.624889 0.114223 0.108667 0.339563 33O 3px -0.756144 -0.888952 -0.066482 -0.674152 0.089151 0.311075 33O 3py -0.569015 0.136585 -0.318649 -0.020389 0.471218 0.131580 33O 1dz2 0.003399 -0.000177 0.001330 0.003009 -0.000485 -0.000382 33O 1dxz -0.000958 0.001537 -0.004287 -0.000347 -0.000318 0.002640 33O 1dyz -0.001029 -0.001984 -0.000333 0.000943 0.000648 0.000536 33O 1dx2y2 -0.003225 -0.002902 0.001291 -0.003199 -0.000998 0.000528 33O 1dxy -0.002995 0.000840 -0.000875 -0.002482 0.003721 0.002823 33O 2dz2 -0.011116 0.004637 -0.011596 0.009488 -0.025191 -0.015806 33O 2dxz -0.012524 -0.032514 -0.002010 -0.038692 0.001504 0.042361 33O 2dyz -0.002913 0.014291 0.007213 -0.005578 0.012429 -0.006024 33O 2dx2y2 -0.003904 0.012858 -0.008706 0.019205 -0.027978 -0.014526 33O 2dxy 0.001412 -0.008653 0.001026 -0.018678 0.009087 0.013212 33O 1f0 -0.001711 0.000357 0.000548 -0.001110 0.000182 0.000464 33O 1f+1 0.000767 -0.002096 0.000940 -0.001438 0.001059 0.001963 33O 1f-1 -0.000952 -0.000037 -0.001485 -0.000234 0.001420 0.000850 33O 1f+2 -0.000220 0.001234 -0.000368 0.001756 -0.001163 -0.002163 33O 1f-2 -0.000658 -0.001299 -0.000929 -0.000141 -0.000542 0.000371 33O 1f+3 -0.000635 0.000131 -0.000708 0.000568 -0.000794 -0.000131 33O 1f-3 -0.000209 -0.000813 0.000248 -0.000096 -0.000329 0.000085 34O 1s -0.000471 0.002643 -0.004350 -0.004287 0.000863 -0.003283 34O 2s 0.000440 0.006610 -0.011041 -0.011370 0.003090 -0.007992 34O 3s -0.030049 -0.009913 0.031168 0.033788 -0.019320 0.014279 34O 4s 0.169945 0.020733 0.002464 -0.028664 0.042206 0.046187 34O 5s -0.888160 -0.894488 -0.376261 -0.361906 0.391028 -0.411961 34O 1pz 0.007478 0.036170 -0.030969 -0.034566 -0.047678 -0.020182 34O 1px -0.021153 0.016834 -0.009678 0.086984 -0.108532 0.047021 34O 1py 0.018235 -0.035213 0.012403 -0.043716 0.045930 -0.062331 34O 2pz -0.020168 0.058342 -0.027601 -0.096605 -0.079121 -0.081619 34O 2px 0.006088 -0.013720 -0.085845 0.061530 -0.086575 -0.007322 34O 2py 0.083954 -0.022244 -0.009631 -0.046811 -0.004489 -0.092175 34O 3pz 0.383910 0.029030 -0.147204 0.433815 -0.178175 0.388923 34O 3px -0.265081 -0.715132 -0.404333 -0.334126 0.016394 -0.100790 34O 3py -0.767982 -0.165849 0.539237 0.101641 0.502558 0.067149 34O 1dz2 0.000176 -0.003121 -0.002143 0.000799 -0.000856 0.000620 34O 1dxz -0.000632 -0.000461 -0.001664 -0.003792 0.003007 -0.000264 34O 1dyz -0.000036 -0.002570 0.001168 -0.000855 0.002210 -0.001869 34O 1dx2y2 -0.000397 0.001021 0.003720 0.000426 0.002909 0.000629 34O 1dxy 0.004889 -0.000717 -0.002207 0.001807 -0.001758 -0.000628 34O 2dz2 -0.013607 0.010186 0.004990 0.016307 -0.025599 0.023296 34O 2dxz -0.008167 0.001752 0.003021 0.000391 0.001789 0.000968 34O 2dyz 0.009490 0.001047 -0.005995 -0.013360 0.010365 -0.010050 34O 2dx2y2 -0.004419 -0.024956 -0.005553 -0.027611 0.022081 -0.010266 34O 2dxy -0.000691 0.011306 0.007702 0.020131 -0.018148 0.016275 34O 1f0 -0.000176 0.000284 0.000839 -0.000246 0.001229 0.000122 34O 1f+1 -0.001432 0.000802 0.001063 0.001134 -0.001243 0.000740 34O 1f-1 0.000062 -0.000140 -0.000128 -0.000541 0.000876 0.000075 34O 1f+2 -0.001589 -0.000701 0.001531 -0.000133 -0.000118 -0.000599 34O 1f-2 -0.000334 0.000160 0.000026 -0.000559 0.001140 -0.000054 34O 1f+3 -0.001391 0.001626 0.000487 0.000429 -0.001055 0.000779 34O 1f-3 0.000487 -0.001632 -0.000863 -0.000992 0.002140 -0.000856 35O 1s 0.000801 -0.002245 -0.003168 -0.002990 0.003014 0.002818 35O 2s 0.000578 -0.005923 -0.008162 -0.008257 0.006948 0.007544 35O 3s 0.026974 0.011994 0.024776 0.029605 -0.006412 -0.023120 35O 4s -0.186799 -0.040367 -0.017302 -0.056032 -0.085273 -0.035687 35O 5s 0.573106 1.185787 -0.125472 -0.071463 0.628648 1.138420 35O 1pz -0.007783 -0.000207 0.017173 -0.009171 -0.051140 -0.043657 35O 1px 0.015508 0.030725 0.016530 0.055031 -0.056447 -0.115109 35O 1py 0.030835 -0.016170 -0.008583 0.063721 0.001862 -0.101443 35O 2pz -0.001063 0.027934 0.054958 -0.050140 -0.085162 0.009173 35O 2px -0.042489 0.079300 -0.028502 0.038365 -0.043195 -0.062975 35O 2py 0.031010 -0.017076 -0.024066 0.082583 0.084963 -0.097258 35O 3pz -0.404082 -0.203676 -0.467669 0.235722 0.035204 -0.628136 35O 3px 0.290846 0.763678 -0.132598 -0.292016 0.320890 0.460204 35O 3py -0.150640 0.465152 -0.220547 -0.307109 -0.204984 0.039315 35O 1dz2 -0.000847 0.000172 -0.000195 0.001024 0.001040 -0.002306 35O 1dxz 0.003992 -0.000562 0.001721 -0.004271 0.000368 0.003086 35O 1dyz 0.001221 -0.000846 0.000752 -0.000548 -0.001393 -0.001181 35O 1dx2y2 -0.001058 -0.001310 0.001349 0.001195 -0.000044 -0.001082 35O 1dxy 0.001687 -0.004297 0.000313 -0.000574 -0.001355 0.000098 35O 2dz2 -0.008045 -0.013135 0.003138 0.014543 -0.010191 -0.041700 35O 2dxz -0.006941 0.000353 -0.005166 -0.015671 0.013601 0.017885 35O 2dyz 0.005492 0.010097 0.002692 0.014825 -0.000250 0.013606 35O 2dx2y2 -0.004854 0.002002 -0.007290 -0.013198 0.014005 0.025053 35O 2dxy -0.011107 0.015617 0.000342 -0.019424 0.018100 0.043065 35O 1f0 0.000121 -0.000945 -0.000216 0.000355 -0.000482 -0.000851 35O 1f+1 -0.000243 -0.000106 0.000783 0.001210 -0.000522 -0.001823 35O 1f-1 -0.000342 -0.000466 -0.001112 0.000549 -0.000474 -0.001537 35O 1f+2 -0.001199 0.001276 0.000048 -0.000325 -0.000309 0.001016 35O 1f-2 -0.000172 0.000868 -0.000419 -0.000294 0.000404 0.000760 35O 1f+3 0.001208 0.000483 0.000484 0.000257 0.001088 -0.000497 35O 1f-3 0.001137 -0.001473 0.000711 0.000908 -0.001051 -0.002338 204 205 206 207 208 209 0.58550 0.59394 0.61216 0.61400 0.62332 0.62850 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.001714 0.000652 -0.006341 -0.001680 0.001198 -0.003486 0Cu 2s 0.006398 -0.001103 0.022156 0.007394 -0.006244 0.007432 0Cu 3s -0.011874 0.006822 -0.046562 -0.009737 0.005272 -0.033798 0Cu 4s -0.033917 -0.001430 -0.108145 -0.047737 0.045785 -0.004384 0Cu 5s 0.573759 0.123606 0.821629 0.481311 -0.571113 -0.026064 0Cu 6s -0.270471 -2.176783 2.885029 1.047494 0.145015 0.474331 0Cu 1pz 0.011206 0.009962 -0.002124 0.010469 0.005617 -0.000893 0Cu 1px 0.008745 0.005020 0.008112 0.006600 -0.002989 0.015121 0Cu 1py -0.004771 -0.011789 0.000378 0.011554 -0.001139 -0.002910 0Cu 2pz -0.031126 -0.028930 0.005282 -0.028907 -0.018856 0.003345 0Cu 2px -0.024436 -0.015883 -0.021100 -0.018056 0.008805 -0.042677 0Cu 2py 0.012664 0.031747 -0.000412 -0.035189 0.002825 0.007938 0Cu 3pz -0.023485 -0.006298 0.010978 -0.025070 0.025259 -0.008990 0Cu 3px -0.016221 0.011971 -0.033190 -0.018552 0.001505 -0.025203 0Cu 3py 0.016753 0.035804 -0.008398 0.011104 0.007954 0.008273 0Cu 1dz2 0.022404 0.022686 0.002992 -0.016042 -0.014223 0.012523 0Cu 1dxz 0.008036 0.005815 -0.004455 0.028143 -0.014067 0.007049 0Cu 1dyz -0.006955 -0.008186 -0.003988 0.006813 0.016027 -0.014369 0Cu 1dx2y2 0.024731 0.012401 0.007618 0.003533 0.011743 0.038266 0Cu 1dxy 0.004800 -0.000595 0.005302 -0.000717 -0.037077 0.000097 0Cu 2dz2 0.027703 0.008136 0.014574 -0.012162 0.002630 0.002785 0Cu 2dxz 0.018813 -0.002551 0.011502 0.030832 -0.011667 0.005747 0Cu 2dyz 0.000363 -0.001412 0.001715 0.008948 0.008851 -0.012095 0Cu 2dx2y2 0.024932 0.005713 -0.014123 0.005766 0.016156 0.012614 0Cu 2dxy 0.007106 -0.002820 -0.006490 -0.005638 -0.034239 -0.003371 0Cu 3dz2 -0.132319 -0.007139 -0.108500 0.053361 -0.045107 0.028095 0Cu 3dxz -0.091383 0.025934 -0.111533 -0.141504 0.043469 -0.036661 0Cu 3dyz -0.065166 -0.013006 -0.028831 -0.047550 -0.033005 0.075953 0Cu 3dx2y2 -0.108377 -0.025096 0.147467 -0.036208 -0.054234 -0.003803 0Cu 3dxy -0.037300 0.031007 0.064049 0.029978 0.144152 0.044497 0Cu 4pz 0.495913 0.200474 -0.076389 0.801891 -0.318620 0.263121 0Cu 4px 0.232702 -0.019436 0.251503 0.383897 0.010724 0.431650 0Cu 4py -0.329440 -0.763755 0.108072 -0.037636 -0.386937 -0.185469 0Cu 4dz2 0.633583 0.667388 0.488969 -0.117201 -0.877074 -0.029511 0Cu 4dxz 0.126108 0.487430 0.594605 -0.068585 0.010637 0.530271 0Cu 4dyz 0.306718 0.073065 0.003242 0.342204 0.118167 0.342012 0Cu 4dx2y2 0.047853 0.125719 -0.720044 0.093776 -0.645765 0.349384 0Cu 4dxy -0.241921 -0.111211 -0.307794 0.322912 -0.164079 -0.329858 0Cu 1f0 -0.000346 0.000263 -0.000103 -0.000019 0.000971 0.001079 0Cu 1f+1 0.000217 0.001065 0.000035 0.000906 0.000345 -0.000084 0Cu 1f-1 -0.000339 0.000122 0.000070 -0.000937 -0.000953 0.000154 0Cu 1f+2 0.001035 0.000654 0.000050 -0.001029 -0.000187 -0.000252 0Cu 1f-2 0.000532 -0.000526 0.000187 0.000150 0.000057 -0.000915 0Cu 1f+3 -0.000821 -0.000029 -0.000125 -0.000150 0.000589 -0.000069 0Cu 1f-3 -0.000741 -0.000728 0.000225 0.000784 0.000149 -0.000632 1Cu 1s -0.001803 -0.000697 -0.006766 0.000372 -0.000900 -0.003685 1Cu 2s 0.006935 0.001309 0.024279 -0.002813 0.005575 0.008240 1Cu 3s -0.012126 -0.007074 -0.048558 0.000141 -0.002440 -0.035039 1Cu 4s -0.037534 0.000269 -0.121764 0.025271 -0.044957 -0.008153 1Cu 5s 0.614964 -0.091918 0.934557 -0.315824 0.573194 0.010420 1Cu 6s -0.372496 2.092361 3.145289 -0.423746 -0.213473 0.473424 1Cu 1pz -0.013052 0.010942 0.000052 0.010374 0.005338 0.001096 1Cu 1px -0.009247 0.004954 -0.009306 0.004755 -0.002218 -0.015165 1Cu 1py 0.005170 -0.011369 -0.002963 0.011325 -0.000762 0.003124 1Cu 2pz 0.036167 -0.031492 0.000387 -0.028370 -0.018004 -0.004026 1Cu 2px 0.025862 -0.015565 0.024277 -0.013198 0.006632 0.042751 1Cu 2py -0.013560 0.030501 0.008142 -0.034496 0.001820 -0.008591 1Cu 3pz 0.027029 -0.009246 -0.005584 -0.027019 0.025433 0.009680 1Cu 3px 0.016342 0.011032 0.037299 -0.011454 0.000293 0.025352 1Cu 3py -0.019470 0.034842 0.007428 0.011813 0.006686 -0.007572 1Cu 1dz2 0.023757 -0.020639 -0.000378 0.015782 0.013276 0.013704 1Cu 1dxz 0.007365 -0.004914 0.001459 -0.029747 0.015430 0.007540 1Cu 1dyz -0.006719 0.007479 -0.002383 -0.006745 -0.015854 -0.015488 1Cu 1dx2y2 0.024507 -0.010303 0.007376 -0.003118 -0.013231 0.038522 1Cu 1dxy 0.005143 0.001113 0.005335 0.001457 0.038076 0.000233 1Cu 2dz2 0.027786 -0.005676 0.011422 0.014802 -0.003194 0.003262 1Cu 2dxz 0.017941 0.003522 0.017317 -0.028517 0.012155 0.005690 1Cu 2dyz 0.000521 0.001217 0.003390 -0.007710 -0.008869 -0.012838 1Cu 2dx2y2 0.024611 -0.003279 -0.012749 -0.008921 -0.016298 0.013025 1Cu 2dxy 0.007103 0.003604 -0.006969 0.004328 0.035063 -0.002685 1Cu 3dz2 -0.127593 -0.005563 -0.094048 -0.074644 0.048762 0.025397 1Cu 3dxz -0.088544 -0.028228 -0.138170 0.115447 -0.043621 -0.035939 1Cu 3dyz -0.060502 0.008228 -0.036461 0.035635 0.033725 0.073790 1Cu 3dx2y2 -0.106047 0.012779 0.138873 0.064794 0.049938 -0.003403 1Cu 3dxy -0.033342 -0.034962 0.067246 -0.018861 -0.143572 0.039001 1Cu 4pz -0.549435 0.238275 -0.088448 0.797814 -0.341013 -0.266205 1Cu 4px -0.235144 -0.011314 -0.332154 0.321252 0.019596 -0.423881 1Cu 4py 0.372373 -0.728164 -0.125322 -0.053583 -0.370038 0.167558 1Cu 4dz2 0.676790 -0.626500 0.462634 0.224228 0.863717 -0.015217 1Cu 4dxz 0.142604 -0.476223 0.578638 0.160123 0.018558 0.537143 1Cu 4dyz 0.287845 -0.047783 0.089614 -0.342026 -0.087148 0.353314 1Cu 4dx2y2 0.070004 -0.091317 -0.694234 -0.246186 0.662311 0.387443 1Cu 4dxy -0.244281 0.087425 -0.232823 -0.369310 0.217546 -0.329403 1Cu 1f0 0.000339 0.000309 0.000094 0.000005 0.000960 -0.001067 1Cu 1f+1 -0.000283 0.001008 -0.000203 0.000908 0.000251 0.000105 1Cu 1f-1 0.000354 0.000064 0.000104 -0.000884 -0.000994 -0.000207 1Cu 1f+2 -0.001049 0.000660 0.000181 -0.001073 -0.000143 0.000242 1Cu 1f-2 -0.000471 -0.000576 -0.000207 0.000052 0.000028 0.000924 1Cu 1f+3 0.000842 -0.000001 0.000164 -0.000077 0.000572 0.000083 1Cu 1f-3 0.000759 -0.000640 -0.000383 0.000754 0.000081 0.000659 2C 1s -0.003409 0.007220 0.003647 -0.001999 0.009727 -0.001813 2C 2s -0.008297 0.017989 0.007866 -0.008793 0.025868 -0.004530 2C 3s 0.012653 -0.010975 0.015287 0.059979 -0.018048 -0.005115 2C 4s 0.147742 -0.162727 -0.193816 -0.337569 -0.168023 -0.051427 2C 5s -2.068756 -0.736696 -0.671190 6.557861 -3.099543 1.877794 2C 1pz 0.020276 -0.006195 0.040194 0.031943 -0.004539 -0.013181 2C 1px -0.028756 0.013851 0.015506 0.025200 -0.025860 -0.011745 2C 1py -0.011572 0.040427 0.033548 0.005368 0.025986 0.011193 2C 2pz 0.103117 -0.009789 0.137412 0.106918 0.025532 -0.021980 2C 2px -0.100325 0.121636 0.037327 0.065025 -0.142444 -0.070482 2C 2py -0.168668 0.161787 0.092729 0.049746 0.052003 0.028011 2C 3pz -0.568555 -0.220363 -0.636358 1.366344 -0.496864 0.460933 2C 3px -0.066401 0.129092 -0.325227 0.065715 -0.178197 0.001606 2C 3py -0.057538 -0.589099 -0.436810 1.240183 -1.289377 -0.008482 2C 1dz2 -0.006050 0.001144 -0.002904 0.002906 -0.001052 0.001321 2C 1dxz -0.000877 -0.001702 -0.002024 0.000362 0.002871 0.002040 2C 1dyz 0.002879 -0.002701 -0.001804 0.002336 -0.002637 -0.000508 2C 1dx2y2 0.001324 -0.000594 0.001131 -0.000477 0.002430 0.000601 2C 1dxy 0.000835 0.001501 0.000129 -0.000617 -0.003341 -0.001346 2C 2dz2 -0.086932 0.049141 -0.006982 0.049707 0.094790 0.065396 2C 2dxz 0.016384 0.010124 0.011717 0.025460 -0.020835 -0.014961 2C 2dyz -0.005514 0.037515 -0.019114 0.035449 -0.001789 -0.068952 2C 2dx2y2 -0.133280 0.034086 -0.048151 -0.012956 0.008319 0.047196 2C 2dxy -0.026120 -0.022325 -0.007389 0.003068 0.136081 0.040986 2C 1f0 0.003747 0.001132 0.000120 0.002098 -0.005271 0.000866 2C 1f+1 0.006877 -0.000612 -0.000234 0.002274 0.001676 -0.002387 2C 1f-1 0.000297 -0.003921 -0.001409 0.005171 -0.006895 0.003218 2C 1f+2 0.005126 0.001444 0.002029 -0.003438 0.005129 0.002464 2C 1f-2 0.002134 -0.005055 -0.003603 0.004153 -0.010631 0.002225 2C 1f+3 -0.002958 0.006388 0.002336 -0.000650 0.007640 -0.002516 2C 1f-3 -0.000017 -0.005857 -0.003532 0.002726 -0.009206 -0.000747 3C 1s -0.002392 -0.003155 0.005830 -0.009616 0.000134 -0.004926 3C 2s -0.005361 -0.010110 0.013312 -0.025562 -0.001861 -0.013307 3C 3s 0.002731 0.036826 0.010543 0.023763 0.032529 0.000978 3C 4s -0.083795 -0.190592 -0.253378 0.155687 -0.142397 0.140732 3C 5s 2.400893 5.143224 -0.908958 2.567264 2.692851 0.989778 3C 1pz 0.018458 -0.016723 0.035084 -0.038864 0.002795 -0.019059 3C 1px -0.054062 -0.000174 0.010139 -0.011045 0.011543 0.012360 3C 1py 0.012279 -0.011044 -0.042105 -0.019671 -0.035490 -0.011397 3C 2pz 0.117803 -0.026853 0.140416 -0.131329 0.025446 -0.045664 3C 2px -0.183771 0.005342 0.031526 -0.021044 0.091068 0.039783 3C 2py 0.151276 -0.027962 -0.122105 -0.038321 -0.114380 -0.045598 3C 3pz -0.095439 1.132717 -0.534747 1.051836 0.389824 0.625134 3C 3px 0.590371 0.214863 -0.234987 0.656330 0.602133 0.076535 3C 3py -0.676746 -1.216821 0.708409 -0.352006 -0.417510 0.025259 3C 1dz2 -0.003069 -0.000065 0.000166 0.000397 -0.001690 0.000198 3C 1dxz 0.001839 0.000119 -0.001298 0.001713 0.002069 0.000145 3C 1dyz 0.004349 -0.002091 0.003126 -0.003817 0.000059 -0.003049 3C 1dx2y2 -0.003350 -0.003206 0.002270 0.000788 0.000079 0.002598 3C 1dxy -0.002253 -0.001765 0.000695 -0.000190 -0.000350 0.000515 3C 2dz2 -0.097589 -0.057225 -0.022671 0.115756 0.035414 0.081308 3C 2dxz -0.139522 0.068149 -0.011272 0.023979 -0.065985 0.045312 3C 2dyz 0.027509 -0.015589 0.010822 0.044247 -0.036239 0.027242 3C 2dx2y2 0.034966 0.002666 -0.023266 0.036351 -0.069872 0.020134 3C 2dxy -0.003541 0.003090 0.001956 -0.012276 -0.028911 0.026758 3C 1f0 0.001673 -0.000792 -0.000578 -0.001017 -0.002465 -0.001114 3C 1f+1 0.003752 0.003630 -0.005762 0.012014 0.001415 0.007498 3C 1f-1 -0.006102 0.001065 -0.002937 0.002671 -0.001200 0.002129 3C 1f+2 -0.002835 -0.004105 0.004703 -0.010316 -0.002805 -0.008062 3C 1f-2 0.001330 -0.002860 0.000640 -0.003384 -0.002149 -0.001089 3C 1f+3 -0.001534 0.005601 -0.003371 0.006261 -0.000954 0.003428 3C 1f-3 0.006294 0.000967 0.000951 0.000990 -0.003792 -0.001299 4C 1s 0.005530 -0.001062 -0.012440 0.000299 -0.002987 0.000317 4C 2s 0.011930 -0.001756 -0.030089 0.001151 -0.004422 0.000140 4C 3s -0.021212 -0.032197 0.207468 -0.102131 -0.107217 0.120407 4C 4s -0.051920 0.197946 -1.003885 1.274524 0.580572 -1.023226 4C 5s 1.442797 0.862225 -1.549466 -3.907030 2.379426 -2.367718 4C 1pz -0.018743 0.018528 0.099068 -0.038325 -0.036128 0.031310 4C 1px 0.105914 -0.035946 -0.005351 -0.014366 0.043937 0.017692 4C 1py 0.014742 -0.073346 0.051150 -0.018388 -0.059853 0.019645 4C 2pz 0.022415 0.031726 -0.166536 0.147146 0.094279 -0.234179 4C 2px 0.023552 0.147994 0.005969 0.008693 0.138420 0.019428 4C 2py -0.029019 0.055673 -0.080725 0.073745 0.147285 -0.065764 4C 3pz -0.823184 -0.352395 -1.773913 2.858907 -1.323800 -0.099620 4C 3px -0.382857 -0.119101 0.005370 0.512620 -0.108359 0.264169 4C 3py -0.808984 0.247668 -1.065865 1.531169 0.096419 0.292113 4C 1dz2 -0.000642 -0.010177 0.002720 0.005699 -0.012221 -0.001580 4C 1dxz -0.008831 0.000290 0.008253 -0.000041 -0.011013 0.003477 4C 1dyz 0.002016 -0.000134 -0.000769 0.015127 -0.008247 0.000634 4C 1dx2y2 -0.004494 0.004069 -0.009906 0.002208 0.003608 -0.010685 4C 1dxy -0.001500 0.001265 -0.002643 0.007176 0.006238 0.000142 4C 2dz2 0.172925 -0.041341 0.032398 -0.137395 0.030071 0.012596 4C 2dxz 0.001782 0.045326 0.087446 -0.093257 -0.013762 0.025348 4C 2dyz -0.141398 0.061559 -0.067707 -0.101029 0.246848 -0.024283 4C 2dx2y2 0.169974 -0.053329 -0.087782 0.172043 -0.051282 -0.158705 4C 2dxy -0.038876 0.132164 -0.066974 0.055264 0.012801 -0.053617 4C 1f0 0.000011 -0.000385 0.004986 -0.004764 -0.009278 0.004726 4C 1f+1 -0.002908 -0.005984 0.011570 -0.009459 -0.009202 0.013400 4C 1f-1 0.001315 -0.004029 0.000569 -0.003350 0.001678 0.002052 4C 1f+2 0.009290 -0.003411 -0.009116 0.008297 0.007452 -0.013365 4C 1f-2 0.000779 0.006122 -0.000183 -0.000720 -0.001919 -0.001302 4C 1f+3 -0.001986 0.000078 -0.003179 0.000285 -0.002826 -0.000574 4C 1f-3 0.002985 -0.006237 0.009721 -0.009053 -0.008259 0.013187 5C 1s -0.005992 0.002354 -0.014230 0.002385 -0.000911 0.004785 5C 2s -0.013140 0.006219 -0.033760 0.003574 -0.002069 0.009572 5C 3s 0.048713 -0.075819 0.211556 0.082714 -0.083681 0.050815 5C 4s -0.171655 0.764372 -1.002122 -0.408878 1.048577 -0.503635 5C 5s -1.988532 -3.295749 -1.741128 -2.234152 -1.155578 -0.723537 5C 1pz 0.004518 -0.002273 0.038850 0.096032 -0.002984 0.043985 5C 1px 0.100482 -0.045644 0.061994 0.005090 0.015643 -0.020634 5C 1py -0.009041 0.042142 -0.076560 -0.002804 0.034789 -0.028540 5C 2pz -0.032706 -0.053899 -0.070246 -0.029007 0.116512 -0.128216 5C 2px 0.003929 0.193926 -0.068482 -0.205751 0.021994 0.098427 5C 2py 0.097145 0.006223 0.148755 0.081756 -0.185409 0.056455 5C 3pz 0.710523 0.956744 -1.006413 -0.303611 0.735661 -0.631720 5C 3px 0.389579 1.349566 -0.845225 0.012379 0.017351 0.388417 5C 3py -0.891458 -2.233536 1.883932 -1.044373 -1.527229 -0.188886 5C 1dz2 -0.000430 -0.006830 0.005123 -0.002611 -0.003319 -0.002941 5C 1dxz -0.002914 0.005055 0.004748 0.001924 -0.006187 0.005549 5C 1dyz 0.003683 -0.008132 0.003359 -0.003710 -0.010256 0.000651 5C 1dx2y2 -0.006830 -0.000973 -0.009298 -0.017490 0.001005 -0.005916 5C 1dxy 0.002895 -0.005914 -0.000386 -0.006170 -0.003778 -0.008460 5C 2dz2 0.236952 -0.037711 0.138437 -0.035471 -0.061688 -0.031691 5C 2dxz 0.095004 -0.050640 0.075789 -0.091083 -0.101700 -0.060493 5C 2dyz -0.178575 0.082560 0.034349 0.206185 -0.012099 0.180636 5C 2dx2y2 -0.051388 0.156861 -0.102665 0.000194 0.125848 0.026407 5C 2dxy 0.029521 -0.054105 -0.017330 0.106258 0.153012 0.045707 5C 1f0 -0.002948 0.004316 0.005488 0.001446 -0.007016 0.003694 5C 1f+1 0.007484 -0.009476 0.009066 0.005335 -0.002713 0.002892 5C 1f-1 -0.006099 0.000552 -0.002603 0.002368 0.001703 0.002967 5C 1f+2 0.006247 -0.001172 0.000914 0.001709 0.003893 -0.001253 5C 1f-2 -0.001137 -0.000390 -0.007095 -0.002234 0.008087 -0.003603 5C 1f+3 0.007265 -0.004223 0.010915 0.006768 -0.009611 0.004715 5C 1f-3 -0.007208 0.004687 -0.010963 -0.009862 0.009386 -0.004032 6C 1s -0.005982 -0.002666 -0.013529 -0.005420 0.000912 0.004603 6C 2s -0.013068 -0.006880 -0.032489 -0.010768 0.002154 0.009248 6C 3s 0.046879 0.077580 0.223321 -0.037182 0.075523 0.045344 6C 4s -0.133592 -0.770953 -1.066170 0.197087 -0.985766 -0.463616 6C 5s -2.298725 3.155478 -2.073976 1.760944 1.208428 -0.598431 6C 1pz -0.005441 -0.004345 -0.057451 0.087646 -0.001929 -0.042005 6C 1px -0.097770 -0.044041 -0.062614 -0.011327 0.015861 0.024416 6C 1py 0.004467 0.043083 0.075312 0.012047 0.033473 0.027757 6C 2pz 0.034670 -0.052954 0.068947 -0.014424 0.104906 0.119790 6C 2px 0.001314 0.199542 0.122888 -0.186725 0.031187 -0.101641 6C 2py -0.100220 0.001937 -0.158210 0.046752 -0.174430 -0.047776 6C 3pz -0.786379 0.885054 1.055099 -0.148542 0.695779 0.637454 6C 3px -0.490470 1.271872 0.884053 0.183631 -0.027220 -0.384231 6C 3py 1.080517 -2.130044 -1.671544 -1.358818 -1.485661 0.125028 6C 1dz2 -0.000853 0.006408 0.004631 0.003942 0.003193 -0.003082 6C 1dxz -0.002533 -0.004958 0.004731 -0.001047 0.005936 0.005260 6C 1dyz 0.003105 0.008597 0.002640 0.004201 0.010125 0.000792 6C 1dx2y2 -0.007406 0.000682 -0.012688 0.015152 -0.000711 -0.005151 6C 1dxy 0.002529 0.006018 -0.001209 0.006177 0.004105 -0.008201 6C 2dz2 0.235932 0.055594 0.130336 0.063506 0.065186 -0.032070 6C 2dxz 0.090596 0.061965 0.053651 0.109792 0.095450 -0.059666 6C 2dyz -0.172196 -0.096744 0.070411 -0.199469 0.000470 0.172920 6C 2dx2y2 -0.049099 -0.155378 -0.106235 -0.024014 -0.124934 0.029292 6C 2dxy 0.031196 0.051640 0.006372 -0.105735 -0.149587 0.037899 6C 1f0 0.002871 0.004264 -0.005496 0.000547 -0.006537 -0.003674 6C 1f+1 -0.007372 -0.009659 -0.010089 0.003069 -0.002355 -0.002279 6C 1f-1 0.006104 0.001104 0.002210 0.002817 0.002066 -0.002860 6C 1f+2 -0.006280 -0.001398 -0.001186 0.001315 0.003735 0.001449 6C 1f-2 0.000882 -0.000172 0.006952 -0.000532 0.007047 0.003292 6C 1f+3 -0.007568 -0.004570 -0.012138 0.004426 -0.009466 -0.004111 6C 1f-3 0.007247 0.005291 0.012731 -0.007300 0.008736 0.003499 7C 1s 0.005363 0.001697 -0.012010 -0.002601 0.003074 0.000392 7C 2s 0.011590 0.003154 -0.028979 -0.006761 0.004670 0.000260 7C 3s -0.022257 0.026914 0.182138 0.140087 0.102461 0.124480 7C 4s -0.028720 -0.181634 -0.723957 -1.445434 -0.548607 -1.057754 7C 5s 1.293134 -0.705875 -2.364814 3.600421 -2.249894 -2.391972 7C 1pz 0.019765 0.018021 -0.089548 -0.054943 -0.033724 -0.034721 7C 1px -0.102028 -0.035061 0.008305 -0.017659 0.049717 -0.015205 7C 1py -0.008189 -0.071550 -0.047248 -0.029432 -0.055718 -0.020025 7C 2pz -0.021051 0.025566 0.130250 0.168365 0.092889 0.235103 7C 2px -0.037884 0.144483 0.008939 0.021296 0.121947 0.001165 7C 2py 0.028710 0.055866 0.067957 0.090312 0.141742 0.073843 7C 3pz 0.702637 -0.308378 1.116609 3.179432 -1.297827 0.130064 7C 3px 0.379596 -0.094756 -0.065755 0.571815 -0.197493 -0.250608 7C 3py 0.695289 0.281934 0.730293 1.779228 0.088887 -0.274670 7C 1dz2 -0.000972 0.009686 0.004206 -0.004421 0.011476 -0.001497 7C 1dxz -0.008555 -0.000485 0.007891 0.001056 0.011372 0.003641 7C 1dyz 0.002452 0.000453 0.002529 -0.014938 0.007907 0.000819 7C 1dx2y2 -0.004434 -0.004247 -0.009350 -0.004090 -0.002865 -0.011046 7C 1dxy -0.001525 -0.001163 -0.001462 -0.008043 -0.005559 -0.000285 7C 2dz2 0.164658 0.049543 0.004111 0.142308 -0.026853 0.015879 7C 2dxz 0.011550 -0.036958 0.063006 0.103242 0.018391 0.020415 7C 2dyz -0.138881 -0.072884 -0.088883 0.081067 -0.240392 -0.029756 7C 2dx2y2 0.170402 0.072674 -0.048085 -0.179964 0.055585 -0.162667 7C 2dxy -0.030824 -0.127600 -0.060935 -0.073117 -0.009184 -0.058153 7C 1f0 -0.000244 -0.000507 -0.003970 -0.005578 -0.009252 -0.004936 7C 1f+1 0.003260 -0.005339 -0.009425 -0.011390 -0.008701 -0.013729 7C 1f-1 -0.000968 -0.003850 -0.000064 -0.003560 0.001612 -0.002218 7C 1f+2 -0.008702 -0.003916 0.007054 0.009392 0.007249 0.013419 7C 1f-2 -0.001322 0.005745 0.000706 -0.000406 -0.001961 0.001462 7C 1f+3 0.002303 0.000733 0.003015 0.000805 -0.002584 0.000291 7C 1f-3 -0.002356 -0.005714 -0.007914 -0.010940 -0.007699 -0.013961 8C 1s -0.002624 0.002976 0.003922 0.010676 -0.000230 -0.004469 8C 2s -0.006134 0.009732 0.008315 0.027932 0.001659 -0.012104 8C 3s 0.005600 -0.037608 0.014295 -0.020880 -0.031475 0.000054 8C 4s -0.101051 0.188175 -0.214977 -0.213105 0.137073 0.135661 8C 5s 2.835691 -4.928878 -0.492399 -2.586488 -2.646054 0.825567 8C 1pz -0.015850 -0.016199 -0.026637 -0.046080 0.003052 0.017616 8C 1px 0.054518 0.001063 -0.007139 -0.011442 0.012220 -0.013040 8C 1py -0.011214 -0.013165 0.045278 -0.010962 -0.036766 0.011107 8C 2pz -0.111550 -0.033544 -0.110514 -0.157884 0.025493 0.041562 8C 2px 0.186832 0.011812 -0.024379 -0.023714 0.097928 -0.042511 8C 2py -0.147727 -0.043815 0.127233 -0.013498 -0.120415 0.046652 8C 3pz -0.006119 1.108361 0.337452 1.158493 0.387560 -0.582451 8C 3px -0.623102 0.213807 0.097739 0.654742 0.610617 -0.035472 8C 3py 0.778255 -1.140792 -0.652117 -0.459390 -0.390214 -0.052858 8C 1dz2 -0.002999 -0.000097 0.000303 -0.000444 0.001628 0.000246 8C 1dxz 0.001827 -0.000141 -0.000997 -0.001810 -0.002075 0.000077 8C 1dyz 0.004148 0.002346 0.002325 0.004498 0.000044 -0.002950 8C 1dx2y2 -0.003572 0.002742 0.002413 -0.000392 -0.000183 0.002530 8C 1dxy -0.002470 0.001666 0.000713 0.000242 0.000183 0.000702 8C 2dz2 -0.100511 0.042925 0.002474 -0.119720 -0.039764 0.078274 8C 2dxz -0.131638 -0.075718 -0.007341 -0.029473 0.065756 0.045649 8C 2dyz 0.024442 0.016372 0.019560 -0.041840 0.036666 0.024835 8C 2dx2y2 0.036245 0.002202 -0.014691 -0.041157 0.069397 0.019215 8C 2dxy -0.002124 -0.000482 -0.002151 0.011179 0.030280 0.024532 8C 1f0 -0.001632 -0.000860 0.000778 -0.000577 -0.002554 0.000870 8C 1f+1 -0.004047 0.003201 0.003285 0.012859 0.001474 -0.006887 8C 1f-1 0.006025 0.001634 0.002440 0.003336 -0.001041 -0.002007 8C 1f+2 0.003322 -0.003880 -0.002788 -0.011386 -0.002799 0.007613 8C 1f-2 -0.001022 -0.002951 -0.000041 -0.003705 -0.002320 0.001225 8C 1f+3 0.001215 0.005602 0.002158 0.006779 -0.000817 -0.003137 8C 1f-3 -0.006341 0.000462 -0.001092 0.000778 -0.003852 0.001333 9C 1s -0.002796 -0.007699 0.002844 0.002705 -0.009348 -0.002112 9C 2s -0.006908 -0.019128 0.005109 0.010199 -0.024828 -0.005260 9C 3s 0.012515 0.011669 0.027861 -0.056041 0.016214 -0.005378 9C 4s 0.121920 0.185084 -0.251922 0.300182 0.170567 -0.042044 9C 5s -1.800306 0.565705 0.734512 -6.678027 2.959978 1.863403 9C 1pz -0.020561 -0.005535 -0.045506 0.020751 -0.003374 0.014505 9C 1px 0.028985 0.012318 -0.019887 0.025847 -0.028303 0.011255 9C 1py 0.009053 0.041173 -0.033001 -0.000071 0.026259 -0.010910 9C 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0.008280 0.003441 -0.005504 34O 2s 0.013105 0.011365 0.004520 0.018989 0.008039 -0.012924 34O 3s -0.025006 -0.031938 -0.032194 -0.009737 -0.008926 0.014586 34O 4s -0.061107 -0.006065 0.035300 -0.163830 -0.107096 0.067230 34O 5s 0.611221 0.758888 1.119364 -0.288986 0.725685 -0.011188 34O 1pz 0.003069 -0.042183 0.040233 -0.031784 0.020628 0.054130 34O 1px -0.085435 -0.046069 -0.083279 0.012152 -0.012275 -0.001042 34O 1py 0.038013 -0.049814 -0.023087 0.021642 0.020122 -0.007691 34O 2pz 0.023341 -0.102575 0.084442 -0.110082 0.049240 0.145740 34O 2px -0.038578 -0.024997 -0.073172 -0.011546 0.028530 -0.008384 34O 2py 0.043717 -0.116595 -0.056458 0.036794 0.044318 -0.024276 34O 3pz -0.034421 0.374564 -0.348510 0.616615 -0.250917 -0.705028 34O 3px 0.183578 0.888406 1.205518 -0.059765 0.338662 -0.173689 34O 3py -0.063377 0.240187 0.012659 -0.174284 -0.283879 0.266180 34O 1dz2 0.001532 0.002318 0.001757 0.000091 0.001831 0.000078 34O 1dxz -0.002316 -0.000466 0.002215 -0.005728 -0.000640 0.004255 34O 1dyz 0.000297 -0.001442 0.001905 -0.001095 -0.000512 0.002249 34O 1dx2y2 -0.000979 -0.002843 -0.002361 0.001418 -0.002732 0.000238 34O 1dxy -0.000526 -0.002393 -0.000723 -0.000397 0.003416 0.000837 34O 2dz2 0.007453 -0.022598 -0.030596 0.021680 -0.008718 -0.005610 34O 2dxz 0.007224 0.006515 -0.003530 0.006799 -0.007832 -0.000203 34O 2dyz -0.014495 0.005973 -0.003843 -0.004457 -0.006813 0.002479 34O 2dx2y2 0.040534 0.027743 0.051713 -0.004686 0.006321 0.001889 34O 2dxy -0.027098 -0.014888 -0.020738 -0.007868 -0.020552 0.004777 34O 1f0 -0.001244 -0.000079 0.001308 -0.001778 0.000192 0.001196 34O 1f+1 -0.000617 -0.001212 -0.003023 0.001245 -0.001344 0.000442 34O 1f-1 0.000263 0.000117 0.000550 -0.000452 -0.000026 -0.000168 34O 1f+2 0.000757 0.000338 -0.000718 0.002148 0.000435 -0.001142 34O 1f-2 -0.000753 -0.000259 0.000544 -0.001063 -0.000087 0.001470 34O 1f+3 -0.001689 -0.002110 -0.004426 0.001403 -0.000362 -0.000507 34O 1f-3 -0.000130 0.002429 0.001328 0.001069 0.000393 -0.001832 35O 1s -0.000665 -0.001358 -0.001008 0.008178 -0.006741 0.002513 35O 2s -0.000644 -0.002233 -0.001358 0.018904 -0.015153 0.006699 35O 3s -0.013031 -0.014483 -0.016098 -0.016709 0.000668 -0.023716 35O 4s 0.074961 0.074636 0.058988 -0.223258 0.157405 -0.007381 35O 5s -0.127472 0.428733 0.430770 1.292743 0.288724 0.685075 35O 1pz -0.006899 -0.015265 0.038797 0.030376 0.057053 0.039311 35O 1px -0.013724 -0.072827 -0.054733 -0.038686 0.008754 -0.035648 35O 1py -0.020994 0.053668 0.005658 -0.038867 -0.022954 -0.020044 35O 2pz 0.016465 -0.024151 0.092139 0.078301 0.113188 0.082190 35O 2px -0.017743 -0.096070 -0.075530 0.015279 0.026830 -0.009010 35O 2py -0.035545 0.167572 0.026295 -0.034313 -0.015176 -0.000794 35O 3pz -0.225039 0.006635 -0.279129 -0.227837 -0.385962 -0.206677 35O 3px 0.151466 0.595652 0.800800 0.669202 0.326304 0.544122 35O 3py -0.133178 -0.618164 0.136625 0.456280 0.080115 0.359388 35O 1dz2 -0.000985 0.001231 -0.000402 0.002062 0.000113 0.001812 35O 1dxz 0.001640 0.000520 0.001798 -0.000973 0.001642 0.002206 35O 1dyz -0.001480 -0.000923 -0.001907 0.001148 -0.000620 0.000691 35O 1dx2y2 -0.001127 -0.004898 -0.002523 -0.003095 -0.003699 -0.000785 35O 1dxy 0.004066 0.003274 -0.000432 -0.003951 0.000752 -0.004270 35O 2dz2 0.020635 -0.010641 -0.014421 -0.009159 -0.000145 -0.010441 35O 2dxz 0.013075 0.007173 0.002027 0.020836 -0.008080 0.011968 35O 2dyz -0.018820 -0.001941 0.001711 0.001346 -0.013053 0.002758 35O 2dx2y2 0.018519 0.022803 0.025598 0.013091 0.019990 0.031573 35O 2dxy 0.011990 0.014343 0.025759 0.026252 0.023786 0.023258 35O 1f0 -0.001207 0.000340 0.000694 -0.001388 0.001272 -0.000108 35O 1f+1 -0.000535 -0.000504 -0.002151 -0.001226 -0.002397 -0.001693 35O 1f-1 -0.000501 -0.000232 -0.001680 -0.000609 -0.000493 -0.000215 35O 1f+2 0.001609 0.000900 0.000015 0.000361 -0.000411 -0.000471 35O 1f-2 -0.000307 -0.000696 -0.001190 0.000762 -0.000770 -0.000406 35O 1f+3 -0.002304 -0.002181 -0.002260 -0.000349 -0.002764 -0.000540 35O 1f-3 -0.000541 -0.001782 -0.002160 -0.001909 -0.001462 -0.001454 210 211 212 213 214 215 0.64124 0.64502 0.65755 0.66587 0.67065 0.67696 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000457 -0.003643 -0.000226 -0.002963 -0.002003 0.001819 0Cu 2s -0.006542 0.018222 0.002057 0.015294 0.011388 -0.008658 0Cu 3s -0.017363 -0.017432 0.000491 -0.013322 -0.007249 0.009485 0Cu 4s 0.087805 -0.133765 -0.020416 -0.110458 -0.089997 0.062885 0Cu 5s -1.819456 1.249864 0.019702 2.031515 0.986903 -0.691251 0Cu 6s 1.281876 2.115150 0.589988 -0.608337 0.914306 -1.223777 0Cu 1pz -0.011044 -0.003953 -0.016878 -0.006142 -0.003711 0.004983 0Cu 1px 0.013160 0.028044 0.008384 -0.005665 0.000331 -0.020004 0Cu 1py 0.000532 0.008058 -0.001114 -0.001211 0.007241 -0.002872 0Cu 2pz 0.030477 0.010728 0.048047 0.017105 0.009600 -0.015575 0Cu 2px -0.037716 -0.081972 -0.023754 0.015848 -0.002118 0.057614 0Cu 2py -0.000741 -0.022669 0.001100 0.003045 -0.021237 0.009082 0Cu 3pz 0.027930 0.013383 0.024262 0.014016 0.018226 0.009374 0Cu 3px -0.015560 -0.018086 -0.014499 0.011937 0.011276 0.024296 0Cu 3py -0.009587 -0.015133 0.027059 0.006984 -0.003374 -0.005051 0Cu 1dz2 -0.014564 0.017891 -0.004183 0.025336 -0.007824 -0.000864 0Cu 1dxz -0.020634 0.005708 0.009724 -0.002649 -0.003354 -0.017792 0Cu 1dyz 0.010467 0.006045 0.007796 -0.014050 0.007291 -0.021050 0Cu 1dx2y2 -0.008749 -0.014815 -0.002972 0.030071 -0.020624 -0.010979 0Cu 1dxy -0.007025 -0.027970 -0.007652 -0.002625 -0.002701 0.052938 0Cu 2dz2 -0.009265 0.010849 -0.005535 0.016726 -0.006303 0.005777 0Cu 2dxz -0.015251 -0.004297 0.004647 0.001026 -0.009786 -0.014713 0Cu 2dyz 0.009084 0.004144 0.008455 -0.004869 0.004802 -0.021189 0Cu 2dx2y2 -0.004458 -0.010616 0.002978 0.009890 -0.021053 -0.019271 0Cu 2dxy -0.002653 -0.021636 -0.014616 -0.003456 -0.005710 0.044911 0Cu 3dz2 0.012963 -0.005702 0.017959 -0.078275 0.035903 -0.044805 0Cu 3dxz 0.074866 0.061641 0.011293 -0.001323 0.067673 0.032012 0Cu 3dyz -0.053319 0.005067 -0.036843 -0.023089 0.009854 0.103786 0Cu 3dx2y2 0.008929 -0.012391 -0.031183 -0.002636 0.068638 0.136434 0Cu 3dxy -0.016846 0.056279 0.071404 0.019818 0.014182 -0.166295 0Cu 4pz -0.646986 -0.248153 -0.618547 -0.213045 -0.341753 -0.079111 0Cu 4px 0.449329 0.548561 0.321624 -0.453354 -0.201666 -0.574587 0Cu 4py 0.151744 0.245090 -0.427739 -0.222836 0.191616 0.313462 0Cu 4dz2 -0.539489 0.185561 0.340393 0.694360 0.094637 -0.244111 0Cu 4dxz -1.135629 0.363400 -0.034798 0.404545 0.177984 0.573519 0Cu 4dyz -0.526944 0.148995 -0.418930 -0.250101 -0.095572 -0.042732 0Cu 4dx2y2 0.416473 0.426454 -0.526614 -0.798032 0.674957 -0.291830 0Cu 4dxy 0.121374 -0.009002 0.346677 -0.951203 0.615308 0.305848 0Cu 1f0 0.000422 0.000288 -0.001256 -0.000651 -0.000068 0.000616 0Cu 1f+1 -0.001378 0.001047 -0.001575 -0.000737 0.000510 0.000905 0Cu 1f-1 0.000031 -0.000315 0.000283 0.000394 -0.000385 -0.000445 0Cu 1f+2 -0.000809 0.000070 -0.000018 0.001042 -0.000319 -0.000199 0Cu 1f-2 0.000050 -0.000150 -0.000323 0.000092 -0.000399 -0.000217 0Cu 1f+3 -0.001201 -0.000238 -0.000422 0.000817 -0.000859 0.000056 0Cu 1f-3 -0.000846 0.000320 0.001048 -0.000231 0.000969 0.000332 1Cu 1s -0.000421 0.003447 0.000372 -0.002872 0.002347 -0.001747 1Cu 2s -0.007032 -0.017010 -0.002809 0.014760 -0.013146 0.008371 1Cu 3s -0.017719 0.016883 0.000170 -0.012995 0.008817 -0.009012 1Cu 4s 0.093118 0.123719 0.025802 -0.105259 0.102267 -0.061075 1Cu 5s -1.853400 -1.065560 -0.123663 1.959649 -1.179505 0.648459 1Cu 6s 1.118659 -2.162975 -0.559830 -0.666708 -0.883351 1.233684 1Cu 1pz 0.011134 -0.004397 -0.016895 0.005783 -0.004774 0.004863 1Cu 1px -0.011287 0.028278 0.007993 0.004301 0.000348 -0.020014 1Cu 1py 0.000315 0.008291 -0.001235 0.002096 0.007219 -0.002935 1Cu 2pz -0.030776 0.011954 0.047959 -0.016143 0.012558 -0.015231 1Cu 2px 0.032204 -0.082548 -0.022629 -0.011994 -0.002247 0.057561 1Cu 2py -0.001498 -0.023192 0.001382 -0.005613 -0.021080 0.009236 1Cu 3pz -0.026681 0.014760 0.024949 -0.012035 0.020623 0.009673 1Cu 3px 0.014718 -0.018751 -0.014017 -0.009499 0.012104 0.024815 1Cu 3py 0.006561 -0.016758 0.027882 -0.007493 -0.003811 -0.004645 1Cu 1dz2 -0.015714 -0.016033 0.003236 0.027258 0.004625 -0.000228 1Cu 1dxz -0.019897 -0.003907 -0.008979 -0.002667 0.005051 0.018327 1Cu 1dyz 0.009954 -0.007374 -0.007505 -0.014935 -0.005274 0.021990 1Cu 1dx2y2 -0.008277 0.017585 0.001845 0.030691 0.017300 0.010887 1Cu 1dxy -0.003043 0.028773 0.008843 -0.002208 0.003279 -0.053506 1Cu 2dz2 -0.010481 -0.009392 0.004733 0.017748 0.004196 -0.006523 1Cu 2dxz -0.014027 0.006214 -0.004259 0.001325 0.011063 0.015162 1Cu 2dyz 0.009316 -0.005064 -0.008197 -0.005192 -0.003641 0.022087 1Cu 2dx2y2 -0.004124 0.011913 -0.003300 0.011552 0.019686 0.019748 1Cu 2dxy 0.000496 0.021874 0.015904 -0.002276 0.006248 -0.045369 1Cu 3dz2 0.015512 0.000811 -0.014879 -0.082472 -0.026881 0.047380 1Cu 3dxz 0.066737 -0.071090 -0.012500 -0.005969 -0.074242 -0.032728 1Cu 3dyz -0.057313 -0.001579 0.033466 -0.028739 -0.011808 -0.105849 1Cu 3dx2y2 0.009138 0.009602 0.030300 -0.008927 -0.065614 -0.138342 1Cu 3dxy -0.027862 -0.052232 -0.078456 0.013849 -0.017001 0.162590 1Cu 4pz 0.614675 -0.291616 -0.640827 0.163511 -0.405741 -0.095190 1Cu 4px -0.411450 0.563609 0.291084 0.398266 -0.236862 -0.585433 1Cu 4py -0.116581 0.274106 -0.459071 0.240062 0.175979 0.303760 1Cu 4dz2 -0.505136 -0.134974 -0.366699 0.721972 -0.160050 0.232757 1Cu 4dxz -1.177215 -0.240268 -0.035085 0.382536 -0.173543 -0.593834 1Cu 4dyz -0.554740 -0.128888 0.399434 -0.216302 0.115090 0.064163 1Cu 4dx2y2 0.413052 -0.469329 0.561573 -0.822243 -0.598894 0.321085 1Cu 4dxy 0.153399 -0.042869 -0.330082 -1.008923 -0.527572 -0.290344 1Cu 1f0 -0.000325 0.000311 -0.001276 0.000634 -0.000104 0.000609 1Cu 1f+1 0.001476 0.000935 -0.001555 0.000737 0.000361 0.000863 1Cu 1f-1 -0.000072 -0.000322 0.000257 -0.000445 -0.000340 -0.000435 1Cu 1f+2 0.000815 0.000036 0.000036 -0.001061 -0.000217 -0.000158 1Cu 1f-2 -0.000075 -0.000138 -0.000358 -0.000124 -0.000440 -0.000251 1Cu 1f+3 0.001229 -0.000328 -0.000344 -0.000890 -0.000821 0.000071 1Cu 1f-3 0.000845 0.000299 0.001014 0.000349 0.000909 0.000353 2C 1s -0.002862 0.001395 0.006277 -0.003492 0.003830 0.002219 2C 2s -0.009310 0.004178 0.017803 -0.008319 0.009988 0.004349 2C 3s -0.002505 0.007197 -0.044251 0.022662 0.014548 0.043044 2C 4s -0.015942 -0.107214 0.316647 -0.093096 -0.125127 -0.243537 2C 5s 2.953999 -0.435564 -6.400023 0.330447 -1.783647 0.256732 2C 1pz 0.002421 -0.019054 0.023449 -0.020880 0.006502 0.034484 2C 1px 0.001603 0.012148 0.000051 -0.010121 0.023949 0.005947 2C 1py -0.003798 0.008334 -0.009206 0.009969 -0.001701 -0.008685 2C 2pz 0.039908 -0.117984 0.066119 -0.155391 0.025487 0.049221 2C 2px 0.014567 0.144718 0.044204 -0.007067 0.015981 0.114755 2C 2py 0.070473 0.039405 0.005193 0.016543 -0.073528 -0.057125 2C 3pz 0.328685 -0.273251 -1.560813 0.140977 -0.302776 -0.264052 2C 3px 0.022490 0.625595 0.126961 0.331243 -0.354317 0.210141 2C 3py 0.811105 -0.096420 -0.810145 -0.187406 -0.431980 0.329792 2C 1dz2 0.000605 0.003106 -0.002838 0.000916 -0.000736 -0.001915 2C 1dxz -0.000397 -0.003215 -0.001816 0.001604 -0.000955 -0.001236 2C 1dyz 0.002776 -0.002657 -0.003384 -0.002362 -0.000649 -0.000697 2C 1dx2y2 0.000534 -0.002291 -0.001069 0.000872 0.000573 -0.001616 2C 1dxy 0.000977 0.001510 0.001416 -0.001348 -0.004012 0.002321 2C 2dz2 0.012133 -0.018152 -0.048868 0.054886 -0.046456 -0.036033 2C 2dxz 0.027050 0.077813 0.023013 -0.022959 0.050651 -0.045524 2C 2dyz -0.015293 0.078718 0.067033 -0.067553 0.044809 0.124766 2C 2dx2y2 0.008549 0.142550 0.033383 0.124106 -0.035672 -0.079199 2C 2dxy -0.027579 -0.148739 -0.077017 -0.019911 0.125896 -0.104680 2C 1f0 0.001158 0.004337 -0.000555 -0.000379 -0.007097 0.000996 2C 1f+1 0.000130 -0.003850 -0.001767 -0.003514 0.006050 0.001398 2C 1f-1 0.007538 -0.005626 -0.005658 -0.003136 -0.005199 -0.004132 2C 1f+2 -0.004455 0.000237 -0.001596 0.002313 0.001292 -0.005074 2C 1f-2 0.008354 -0.001644 -0.007517 0.003538 -0.004192 -0.005356 2C 1f+3 -0.003270 0.005043 0.004818 0.000066 0.003724 0.004601 2C 1f-3 0.005162 -0.002450 -0.002083 -0.000674 -0.003424 0.000701 3C 1s 0.001182 0.004531 -0.005778 0.002901 0.002746 0.006157 3C 2s 0.002000 0.011401 -0.014804 0.009805 0.008026 0.018934 3C 3s -0.016701 -0.000791 -0.023973 -0.032740 -0.026097 -0.059663 3C 4s -0.003075 -0.048071 0.244409 0.264465 0.181369 0.373098 3C 5s 1.298963 -1.204454 1.938281 -3.501669 -3.437551 -7.890272 3C 1pz 0.013674 0.009627 0.000206 -0.013448 -0.008503 -0.027791 3C 1px -0.001138 0.007959 0.009067 -0.004354 0.002670 -0.013696 3C 1py 0.000111 -0.016380 0.015415 -0.020369 -0.008693 0.003694 3C 2pz 0.069025 0.005720 0.025524 -0.068325 0.079614 -0.151678 3C 2px 0.024994 0.072225 0.099381 -0.059970 -0.174940 0.014861 3C 2py -0.104164 -0.071785 0.026532 -0.084775 -0.024203 0.047371 3C 3pz 0.206401 -0.491637 0.300817 -0.473344 0.087207 -1.058600 3C 3px 0.120683 0.156825 0.440955 -0.555401 -1.127971 -0.425537 3C 3py -0.055682 0.273713 -0.450001 0.537182 0.693500 1.594402 3C 1dz2 0.001052 -0.000034 -0.001139 0.002514 0.004896 0.000167 3C 1dxz -0.001017 0.001177 0.000232 -0.001137 -0.006134 0.002128 3C 1dyz -0.001900 0.000439 -0.002569 0.000828 0.000027 0.002338 3C 1dx2y2 -0.000315 -0.000639 -0.001024 0.001597 0.000492 0.003443 3C 1dxy -0.001079 0.003911 0.000568 0.000696 -0.000760 0.001563 3C 2dz2 -0.018623 0.044776 0.054121 0.070302 -0.137810 0.123319 3C 2dxz 0.055454 -0.093597 -0.068892 0.079762 0.246903 -0.071247 3C 2dyz 0.009531 -0.036198 0.060335 -0.078870 0.054049 -0.057711 3C 2dx2y2 -0.057263 -0.022587 -0.005464 0.086834 0.081598 0.019087 3C 2dxy -0.009725 -0.115478 0.018725 0.049499 0.046067 0.064685 3C 1f0 -0.003345 -0.001082 -0.004459 0.004451 0.005057 0.002777 3C 1f+1 -0.002932 -0.002499 0.007875 -0.001639 -0.006037 -0.000096 3C 1f-1 0.004257 -0.002489 0.005427 -0.003146 -0.001795 -0.004321 3C 1f+2 -0.002266 0.004927 -0.009729 0.006936 0.004700 0.007561 3C 1f-2 -0.001606 -0.002146 -0.001275 0.000693 0.001672 0.002034 3C 1f+3 0.005599 -0.005439 0.002882 -0.002790 0.008352 -0.011416 3C 1f-3 0.000360 -0.003520 0.002818 -0.001362 0.005517 -0.001602 4C 1s 0.007508 0.000847 -0.004024 -0.008089 -0.002287 -0.002348 4C 2s 0.016046 0.003601 -0.009070 -0.018052 -0.003150 -0.003764 4C 3s 0.031691 -0.074720 -0.020658 0.017097 -0.141046 -0.192905 4C 4s -0.521487 0.289492 0.177677 0.199195 1.081842 1.826117 4C 5s -1.585216 0.423299 4.250308 -0.968496 1.568786 0.804872 4C 1pz -0.008118 0.011899 -0.026231 0.046169 -0.037868 -0.069390 4C 1px 0.007956 -0.059857 -0.047809 0.072463 -0.047360 0.020817 4C 1py 0.018069 -0.045047 0.030284 0.047997 -0.014996 0.001764 4C 2pz 0.003343 0.145113 0.194434 -0.015048 0.254047 0.204566 4C 2px -0.146519 -0.363596 -0.240699 0.064117 -0.153192 0.419000 4C 2py -0.082365 -0.030306 0.018424 0.084323 0.106046 0.302826 4C 3pz 0.928498 0.034068 -1.591492 -0.454172 -0.288401 0.610426 4C 3px -0.177648 -0.931561 -0.549248 -0.806304 -0.342711 0.066513 4C 3py 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0.000471 -0.000210 0.000175 -0.003743 0.004254 4C 1f+3 -0.000206 0.005580 0.004807 0.000128 -0.002450 0.002486 4C 1f-3 0.005564 0.000249 0.000492 -0.003418 -0.012275 -0.025155 5C 1s 0.007045 -0.002879 0.001673 -0.005256 -0.002007 0.003338 5C 2s 0.015076 -0.005802 0.000461 -0.012191 -0.004782 0.009842 5C 3s 0.075735 -0.085746 0.231134 0.057058 0.024717 -0.035691 5C 4s -0.907864 0.871895 -1.650801 -0.210781 -0.217751 -0.666543 5C 5s -1.278539 1.199285 -1.977134 1.705933 2.006274 4.642318 5C 1pz -0.024269 0.012433 0.017036 -0.001473 0.026804 0.004626 5C 1px 0.035393 -0.065574 0.025620 0.015566 0.003184 0.035439 5C 1py 0.029905 0.026097 -0.072231 -0.007402 0.012866 0.068409 5C 2pz -0.074195 0.233026 -0.219743 -0.126860 0.010166 -0.200074 5C 2px 0.069130 -0.303211 -0.099228 0.105935 -0.061169 0.283375 5C 2py 0.167829 -0.260880 0.276422 0.034982 0.003677 0.197633 5C 3pz -0.006462 0.087064 0.279572 -0.500024 -1.160838 -1.687303 5C 3px -0.340360 -0.325412 -0.300696 0.120688 0.058713 -0.815279 5C 3py -0.224282 0.028829 -0.507107 0.683296 1.011021 2.297564 5C 1dz2 0.004682 -0.001079 0.008102 -0.003838 -0.006898 -0.000920 5C 1dxz 0.006176 -0.009701 0.008661 -0.001117 0.004830 -0.006405 5C 1dyz -0.004141 -0.003701 0.001392 0.010657 0.005877 0.019617 5C 1dx2y2 -0.003674 0.005614 -0.013573 0.003392 0.001038 0.004935 5C 1dxy -0.000624 0.004797 -0.007481 0.003020 0.010035 -0.000554 5C 2dz2 -0.028556 -0.041861 0.111915 -0.089186 -0.043441 -0.046255 5C 2dxz 0.033915 -0.074566 0.065636 0.095018 0.060110 0.109541 5C 2dyz 0.156201 -0.096102 0.207689 -0.042233 -0.009124 -0.087087 5C 2dx2y2 0.011902 0.022709 -0.017073 -0.140117 -0.048920 -0.200058 5C 2dxy 0.008616 0.008204 0.009200 -0.059850 -0.049732 -0.124983 5C 1f0 0.005951 -0.008249 0.008025 0.000414 0.004334 -0.000480 5C 1f+1 0.005798 -0.001344 0.013655 0.000765 -0.002400 -0.000954 5C 1f-1 0.000676 -0.000197 -0.000401 0.004901 -0.003478 0.005584 5C 1f+2 -0.004008 0.001000 -0.001779 -0.002417 -0.004641 0.000703 5C 1f-2 -0.011973 0.011892 -0.017982 -0.002001 0.003850 -0.006657 5C 1f+3 0.006439 -0.008371 0.016349 0.000591 0.004199 -0.000624 5C 1f-3 -0.008370 0.008792 -0.019276 -0.002975 -0.001554 -0.000917 6C 1s 0.007438 0.002066 -0.001268 -0.004846 0.002289 -0.003215 6C 2s 0.015790 0.004035 0.000479 -0.011150 0.005505 -0.009576 6C 3s 0.095376 0.086212 -0.230975 0.051420 -0.033189 0.035650 6C 4s -1.085649 -0.839787 1.626391 -0.188827 0.265259 0.658777 6C 5s -1.485240 -1.238306 1.923927 1.489076 -2.175761 -4.668311 6C 1pz 0.022805 0.009002 0.020448 0.004161 0.026843 0.005969 6C 1px -0.038697 -0.063925 0.021680 -0.011171 0.002586 0.034156 6C 1py -0.024213 0.029776 -0.075534 0.008696 0.011499 0.067401 6C 2pz 0.106027 0.234150 -0.214135 0.124388 0.000591 -0.195303 6C 2px -0.078135 -0.295691 -0.111020 -0.099824 -0.063549 0.268968 6C 2py -0.208488 -0.253976 0.268087 -0.034791 0.005214 0.193921 6C 3pz 0.013298 0.116565 0.256293 0.376789 -1.169814 -1.725896 6C 3px 0.319801 -0.364050 -0.319968 -0.124049 0.036160 -0.857914 6C 3py 0.233907 -0.049732 -0.482626 -0.590379 1.068047 2.334418 6C 1dz2 0.005293 0.000617 -0.008206 -0.002940 0.007037 0.000874 6C 1dxz 0.007454 0.009367 -0.008277 -0.001355 -0.004575 0.006668 6C 1dyz -0.003520 0.004265 -0.001540 0.009896 -0.006794 -0.019573 6C 1dx2y2 -0.005071 -0.005577 0.013557 0.003249 -0.001020 -0.004846 6C 1dxy -0.001183 -0.004916 0.007698 0.002395 -0.010430 0.000336 6C 2dz2 -0.018873 0.050954 -0.111534 -0.083059 0.051304 0.047404 6C 2dxz 0.045642 0.076318 -0.062825 0.089841 -0.069584 -0.106463 6C 2dyz 0.174701 0.085467 -0.204355 -0.040764 0.008886 0.085854 6C 2dx2y2 0.001964 -0.032108 0.018152 -0.134083 0.060730 0.204365 6C 2dxy 0.003054 -0.008041 -0.011952 -0.060370 0.054828 0.124624 6C 1f0 -0.007223 -0.008000 0.007637 -0.000198 0.004309 -0.000587 6C 1f+1 -0.006634 -0.001453 0.013685 -0.000859 -0.002079 -0.000820 6C 1f-1 -0.000636 -0.000078 -0.000348 -0.005046 -0.002856 0.005646 6C 1f+2 0.004333 0.000655 -0.001595 0.002199 -0.005047 0.000783 6C 1f-2 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-0.515208 0.046331 7C 3py 0.088789 -0.102904 -1.641702 0.027459 -0.302195 0.009583 7C 1dz2 0.011598 0.004548 0.002219 -0.001931 0.000998 -0.000060 7C 1dxz 0.003554 0.004137 0.006271 -0.001770 0.011299 0.000037 7C 1dyz 0.007070 -0.002286 0.009822 0.001388 0.003984 -0.001127 7C 1dx2y2 -0.004433 -0.003787 -0.011120 -0.003485 -0.008574 -0.019729 7C 1dxy -0.003373 0.008924 0.005469 -0.003981 -0.002974 -0.007943 7C 2dz2 -0.119379 -0.003710 -0.127118 -0.044970 -0.030762 0.007724 7C 2dxz -0.055898 0.007853 0.022040 0.007005 -0.035361 0.014366 7C 2dyz -0.178960 -0.089647 -0.100326 0.062866 -0.137218 -0.046720 7C 2dx2y2 0.049375 0.014790 -0.030715 -0.108730 -0.085708 -0.200913 7C 2dxy -0.072814 -0.011691 0.023722 0.008779 -0.059668 -0.149238 7C 1f0 -0.002310 -0.000426 -0.000726 0.001887 -0.005826 -0.004477 7C 1f+1 -0.007248 -0.008680 -0.007218 -0.000939 -0.011670 -0.017572 7C 1f-1 -0.002297 -0.001166 0.001306 0.003351 -0.000373 -0.009282 7C 1f+2 0.004338 0.003553 0.008130 0.005202 0.011869 0.013399 7C 1f-2 0.001475 0.000374 -0.000052 -0.000201 -0.003485 0.004372 7C 1f+3 0.000209 0.005710 0.004410 -0.000857 -0.002610 0.002392 7C 1f-3 -0.005973 0.000528 0.000377 0.001352 -0.011974 -0.025373 8C 1s 0.000447 -0.004558 0.005855 0.002610 -0.002992 -0.006147 8C 2s 0.000196 -0.011401 0.014985 0.008988 -0.008896 -0.018930 8C 3s -0.018046 0.001619 0.023254 -0.030316 0.030424 0.059622 8C 4s 0.012373 0.045813 -0.245847 0.244871 -0.213405 -0.377904 8C 5s 1.472096 1.110402 -1.866887 -3.148690 3.744997 7.993974 8C 1pz -0.012224 0.011020 -0.000152 0.012362 -0.009699 -0.027953 8C 1px 0.003256 0.007823 0.009594 0.005361 0.001833 -0.014095 8C 1py -0.003212 -0.015648 0.015085 0.018294 -0.010677 0.002980 8C 2pz -0.063967 0.012365 0.022218 0.074720 0.068377 -0.153220 8C 2px -0.016670 0.077543 0.104591 0.047174 -0.178370 0.015520 8C 2py 0.092750 -0.076409 0.030215 0.078632 -0.040303 0.047416 8C 3pz -0.258600 -0.461665 0.290000 0.486282 0.014141 -1.065923 8C 3px -0.125652 0.187924 0.454362 0.444046 -1.165212 -0.411468 8C 3py 0.104230 0.279237 -0.427576 -0.456955 0.734510 1.625729 8C 1dz2 0.001030 -0.000026 0.001299 0.002036 -0.005038 -0.000182 8C 1dxz -0.001069 -0.001087 -0.000433 -0.000586 0.006149 -0.002194 8C 1dyz -0.002133 -0.000201 0.002529 0.000770 -0.000010 -0.002336 8C 1dx2y2 -0.000334 0.000660 0.000918 0.001418 -0.000654 -0.003559 8C 1dxy -0.001326 -0.003857 -0.000822 0.000801 0.000585 -0.001647 8C 2dz2 -0.018645 -0.042236 -0.059121 0.078130 0.125845 -0.127528 8C 2dxz 0.061362 0.089511 0.076223 0.058368 -0.254543 0.071234 8C 2dyz 0.016449 0.033314 -0.061579 -0.080006 -0.044871 0.055997 8C 2dx2y2 -0.051005 0.029402 0.004601 0.080577 -0.092472 -0.020016 8C 2dxy -0.002159 0.118382 -0.015777 0.041422 -0.045247 -0.062773 8C 1f0 0.003304 -0.001509 -0.004216 -0.004030 0.005406 0.002790 8C 1f+1 0.002284 -0.002801 0.007975 0.001189 -0.006013 -0.000030 8C 1f-1 -0.004735 -0.001912 0.005482 0.002919 -0.002214 -0.004278 8C 1f+2 0.003058 0.004915 -0.009915 -0.006652 0.005327 0.007727 8C 1f-2 0.001527 -0.002104 -0.001412 -0.000704 0.001508 0.002176 8C 1f+3 -0.006202 -0.004799 0.002381 0.003230 0.008254 -0.011349 8C 1f-3 -0.000935 -0.003543 0.002663 0.001696 0.005539 -0.001747 9C 1s -0.003108 -0.001271 -0.006313 -0.004085 -0.003515 -0.002132 9C 2s -0.010044 -0.003740 -0.017998 -0.009925 -0.009281 -0.004150 9C 3s -0.003291 -0.005973 0.044253 0.022385 -0.014976 -0.044161 9C 4s -0.001079 0.100438 -0.318550 -0.089357 0.135487 0.250537 9C 5s 3.068834 0.427550 6.524741 0.678217 1.687383 -0.382056 9C 1pz -0.005220 -0.019569 0.024220 0.021850 0.002804 0.034412 9C 1px -0.002459 0.012844 -0.002742 0.011583 0.022257 0.006117 9C 1py 0.005194 0.006756 -0.009680 -0.009867 -0.000716 -0.008294 9C 2pz -0.052239 -0.123589 0.061495 0.163704 0.009806 0.043024 9C 2px -0.010358 0.141269 0.039165 0.008363 0.025144 0.115285 9C 2py -0.067186 0.052070 0.006438 -0.022171 -0.076284 -0.048631 9C 3pz -0.365477 -0.313339 -1.612079 -0.192114 -0.274196 -0.249536 9C 3px 0.054476 0.591284 0.164984 -0.366591 -0.259040 0.218543 9C 3py -0.852322 -0.010617 -0.807251 0.091974 -0.476669 0.364692 9C 1dz2 0.000395 -0.003131 0.002800 0.000917 0.000537 0.001790 9C 1dxz -0.000416 0.003196 0.001933 0.001620 0.000812 0.001288 9C 1dyz 0.003022 0.002481 0.003558 -0.002119 0.000862 0.000798 9C 1dx2y2 0.000567 0.002294 0.001117 0.000902 -0.000538 0.001701 9C 1dxy 0.001069 -0.001584 -0.001232 -0.000779 0.004177 -0.002322 9C 2dz2 0.009543 0.015312 0.053667 0.056372 0.046879 0.033836 9C 2dxz 0.019973 -0.078274 -0.031940 -0.028691 -0.047651 0.038268 9C 2dyz -0.017792 -0.077775 -0.064958 -0.073806 -0.043481 -0.123885 9C 2dx2y2 -0.001979 -0.149343 -0.037082 0.127609 0.017182 0.072490 9C 2dxy -0.026248 0.145485 0.066518 -0.035298 -0.129641 0.108363 9C 1f0 -0.001344 0.004552 -0.001298 -0.000933 -0.007663 0.000798 9C 1f+1 -0.000288 -0.003634 -0.001225 0.004244 0.005725 0.001605 9C 1f-1 -0.007929 -0.005087 -0.005742 0.002744 -0.005275 -0.004034 9C 1f+2 0.005403 0.000088 -0.000441 -0.001694 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-0.023938 0.028715 -0.070536 0.036143 0.001018 -0.002349 30O 1py 0.037063 -0.027204 -0.012370 -0.026918 0.042288 -0.045972 30O 2pz 0.012679 -0.081802 -0.119032 -0.017848 0.143420 -0.134945 30O 2px -0.030383 0.018085 -0.068091 0.093950 0.014743 0.016897 30O 2py 0.114977 -0.097638 0.053809 -0.047082 0.133797 -0.125479 30O 3pz -0.206137 0.625309 -0.008963 -0.168267 -0.394121 -0.016205 30O 3px 0.524963 -0.818829 0.994429 -0.030928 0.096483 0.496125 30O 3py -0.177612 -0.332989 0.122155 0.644862 -0.247657 1.037105 30O 1dz2 0.003170 -0.001094 0.002799 0.002153 -0.000052 0.001653 30O 1dxz 0.002994 -0.004551 0.002561 -0.001335 -0.000142 0.001773 30O 1dyz 0.001759 -0.002904 0.001589 0.001008 -0.000657 0.003653 30O 1dx2y2 -0.001979 0.003400 -0.003944 0.002196 -0.000827 -0.000033 30O 1dxy -0.003256 0.003275 -0.002421 -0.003907 -0.000797 -0.008789 30O 2dz2 -0.012098 0.005568 -0.012064 0.016175 0.042201 -0.014211 30O 2dxz -0.018875 0.016786 -0.035952 -0.008281 0.014526 -0.024077 30O 2dyz -0.006587 0.037977 -0.008589 -0.014825 -0.009004 -0.013941 30O 2dx2y2 0.006599 -0.020919 0.004368 -0.003991 0.017579 -0.015286 30O 2dxy 0.015969 -0.031983 0.035655 0.010155 0.008244 0.001703 30O 1f0 0.000420 -0.001323 0.002396 0.000849 -0.000231 0.000422 30O 1f+1 -0.000871 0.000278 0.000194 0.000159 0.000221 -0.000488 30O 1f-1 -0.000589 -0.000086 -0.000216 -0.000478 0.000291 -0.000342 30O 1f+2 0.000017 0.002233 -0.002285 0.000406 0.001234 0.001270 30O 1f-2 0.000262 0.002267 -0.002934 -0.001756 -0.000136 -0.001033 30O 1f+3 -0.000111 0.000811 -0.001003 0.001536 0.000544 0.001711 30O 1f-3 -0.001495 0.002136 -0.003650 -0.000565 -0.000265 0.000998 31O 1s -0.004697 -0.008797 0.000372 0.005519 -0.004308 0.000028 31O 2s -0.010486 -0.018757 0.000702 0.013508 -0.009346 -0.000457 31O 3s -0.003136 -0.019529 0.008702 -0.025669 -0.003081 0.012410 31O 4s 0.098423 0.303445 0.025470 -0.042900 0.146187 -0.027026 31O 5s 0.660382 0.648432 -1.181992 -0.029135 -0.409993 -0.629683 31O 1pz -0.016280 -0.042114 -0.017304 0.016252 0.050442 -0.041454 31O 1px 0.029926 0.028318 -0.071289 -0.035245 0.003706 -0.001851 31O 1py -0.038789 -0.023124 -0.016693 0.030081 0.038833 -0.046795 31O 2pz -0.015204 -0.078503 -0.127649 0.026600 0.138525 -0.138461 31O 2px 0.034292 0.015962 -0.071034 -0.091914 0.021408 0.015984 31O 2py -0.128140 -0.086141 0.042788 0.054357 0.129406 -0.128186 31O 3pz 0.269284 0.632330 0.032053 0.144132 -0.396902 0.006484 31O 3px -0.648623 -0.803513 0.988409 0.049125 0.098151 0.490715 31O 3py 0.153937 -0.393921 0.140275 -0.633888 -0.208104 1.038832 31O 1dz2 0.003508 0.000927 -0.002867 0.002093 -0.000354 -0.001673 31O 1dxz 0.003523 0.004397 -0.002177 -0.001214 0.000315 -0.001541 31O 1dyz 0.002147 0.002732 -0.001429 0.001164 0.000619 -0.003586 31O 1dx2y2 -0.002295 -0.003247 0.003909 0.002423 0.000555 -0.000002 31O 1dxy -0.003644 -0.003221 0.002229 -0.003699 0.001026 0.008734 31O 2dz2 -0.013689 -0.004382 0.012779 0.012452 -0.043658 0.014527 31O 2dxz -0.023407 -0.015554 0.035952 -0.009433 -0.013137 0.024312 31O 2dyz -0.009983 -0.039185 0.007764 -0.013384 0.010100 0.013085 31O 2dx2y2 0.007670 0.020872 -0.003180 -0.005532 -0.017029 0.015671 31O 2dxy 0.020678 0.031679 -0.035477 0.009150 -0.009639 -0.001104 31O 1f0 -0.000664 -0.001390 0.002422 -0.000792 -0.000178 0.000381 31O 1f+1 0.000888 0.000155 0.000199 -0.000139 0.000279 -0.000535 31O 1f-1 0.000617 -0.000093 -0.000242 0.000442 0.000157 -0.000349 31O 1f+2 0.000256 0.002224 -0.002332 -0.000311 0.001234 0.001220 31O 1f-2 0.000088 0.002398 -0.002964 0.001717 -0.000315 -0.000995 31O 1f+3 0.000170 0.000824 -0.000946 -0.001563 0.000688 0.001769 31O 1f-3 0.001881 0.002094 -0.003719 0.000495 -0.000353 0.001019 32O 1s -0.006164 0.001419 -0.000232 -0.000113 0.000598 0.000260 32O 2s -0.011051 -0.000744 -0.001401 -0.000837 0.000201 0.003657 32O 3s -0.047375 0.065974 0.012364 0.011751 0.018689 -0.053940 32O 4s 0.458978 -0.357924 -0.075552 0.012934 -0.071783 0.269712 32O 5s -1.226672 0.715123 0.216608 -0.147954 -0.022516 -0.750414 32O 1pz 0.127615 0.021217 -0.080147 0.084238 -0.003513 0.014070 32O 1px -0.042866 0.025827 -0.014591 0.058146 -0.029032 -0.017881 32O 1py -0.045450 0.070578 0.001907 0.071384 0.046491 -0.028480 32O 2pz 0.269764 0.094216 -0.170108 0.184995 0.018680 0.027888 32O 2px -0.075023 -0.039901 -0.074369 0.119899 -0.112348 0.012790 32O 2py -0.122512 0.173448 0.030175 0.171796 0.113836 -0.079509 32O 3pz -1.157800 -0.503697 0.906975 -1.158327 -0.103962 -0.117130 32O 3px -0.248852 0.408115 0.354575 -0.062490 0.630030 -0.249004 32O 3py 0.276196 -0.376481 -0.059290 -0.815708 -0.498253 0.031832 32O 1dz2 0.001818 0.000899 -0.003883 0.006796 0.000158 -0.000187 32O 1dxz -0.004233 0.000996 0.002861 -0.000450 0.002339 -0.000350 32O 1dyz 0.006949 0.001917 -0.006195 0.007251 -0.000612 0.000197 32O 1dx2y2 0.000493 -0.003683 -0.000101 -0.002609 -0.001106 0.001859 32O 1dxy 0.001795 -0.001136 -0.000548 -0.000085 -0.002577 0.001062 32O 2dz2 -0.029138 0.001745 0.017056 -0.009816 0.007332 0.002674 32O 2dxz 0.028019 0.020757 -0.007441 0.021905 0.003646 -0.008184 32O 2dyz -0.009760 -0.008637 0.013950 -0.019970 0.000055 0.007891 32O 2dx2y2 -0.008265 -0.027632 -0.013862 0.025335 -0.019015 0.017674 32O 2dxy -0.016532 0.017649 -0.010392 0.018445 0.004374 -0.031312 32O 1f0 0.000007 0.000010 0.000735 -0.001073 0.000057 0.000170 32O 1f+1 -0.000835 -0.000188 -0.000329 0.000123 0.000317 0.000218 32O 1f-1 -0.001817 -0.000074 0.001350 -0.001812 -0.000428 0.000266 32O 1f+2 0.000605 0.000250 -0.000860 0.000991 -0.000199 -0.001018 32O 1f-2 0.001120 0.000187 0.000504 0.000874 0.000039 0.000414 32O 1f+3 -0.000219 0.000675 -0.000161 -0.000507 0.000381 -0.000945 32O 1f-3 -0.000476 0.000118 0.000756 -0.000106 0.000783 0.001005 33O 1s -0.007629 -0.008520 -0.008494 -0.000144 -0.004130 0.007037 33O 2s -0.018295 -0.017805 -0.019459 -0.001011 -0.008748 0.015151 33O 3s 0.026618 -0.024502 0.007981 0.011779 -0.011650 0.007446 33O 4s 0.056699 0.354920 0.173948 -0.068311 0.112795 -0.338099 33O 5s 0.368623 0.039391 0.543632 0.360305 0.726407 1.473026 33O 1pz -0.005362 0.043474 0.019727 -0.011979 -0.014465 -0.014998 33O 1px 0.033953 0.005820 0.063224 0.030405 0.004713 0.048034 33O 1py 0.055598 -0.036576 -0.054455 -0.016981 0.039316 0.005876 33O 2pz -0.002238 0.072922 0.118512 0.027426 -0.027585 0.073125 33O 2px 0.061525 0.025054 0.103293 0.039588 -0.047033 0.047913 33O 2py 0.158048 -0.119364 -0.128811 -0.021080 0.087595 -0.023894 33O 3pz -0.322172 0.442933 -0.170766 -0.173815 0.580308 -0.001713 33O 3px -0.117366 -0.595354 -0.701596 -0.285162 -0.526536 -0.660961 33O 3py -0.784757 0.421382 0.402677 0.111861 -0.086374 0.103151 33O 1dz2 0.001897 0.001280 0.000315 -0.000024 -0.001797 0.000797 33O 1dxz 0.000447 0.002057 0.002467 0.001111 0.002997 0.001863 33O 1dyz -0.001037 0.000683 -0.002002 -0.002182 0.000953 -0.001959 33O 1dx2y2 -0.001245 -0.001748 -0.005679 -0.002056 -0.003317 -0.002520 33O 1dxy -0.003085 -0.001040 0.001487 0.001354 -0.001591 0.001509 33O 2dz2 -0.009813 -0.014408 -0.002021 0.013821 0.019165 -0.020232 33O 2dxz -0.004398 -0.032923 -0.026337 -0.010283 -0.016822 -0.039576 33O 2dyz -0.001871 0.017669 0.005146 0.002960 -0.000220 0.004713 33O 2dx2y2 0.003014 0.009311 0.007216 0.003993 0.038013 -0.010238 33O 2dxy 0.006319 -0.002862 0.007627 0.002475 -0.000382 -0.000865 33O 1f0 -0.000601 -0.001629 -0.002083 -0.001299 -0.001989 -0.002199 33O 1f+1 0.002400 -0.000660 0.000906 0.001385 -0.000942 -0.000824 33O 1f-1 -0.000320 0.000040 0.000085 -0.000900 0.000348 0.000809 33O 1f+2 0.000068 0.002787 0.001109 0.000206 0.003139 0.001782 33O 1f-2 0.001442 0.000123 0.000275 0.000337 0.000580 -0.000236 33O 1f+3 0.000729 0.001274 0.001292 0.000430 0.001956 0.001004 33O 1f-3 0.000018 0.000465 0.000505 0.000813 0.000710 -0.000265 34O 1s -0.000463 0.008196 0.000432 0.006617 -0.001361 -0.009328 34O 2s -0.000100 0.017485 0.000109 0.016278 -0.004107 -0.020038 34O 3s -0.016942 0.014376 0.019881 -0.031227 0.021839 -0.012983 34O 4s 0.046414 -0.363204 -0.022915 -0.010229 -0.072524 0.341802 34O 5s 0.457040 0.837495 -0.994782 -0.629278 0.201843 -0.443529 34O 1pz 0.009095 0.025971 -0.016047 -0.005455 -0.092598 0.013916 34O 1px -0.013607 -0.039931 0.027387 0.027966 -0.032626 0.011602 34O 1py -0.025389 -0.008835 0.024412 0.026212 -0.074054 0.004636 34O 2pz 0.011289 0.096447 -0.025164 -0.014233 -0.246768 0.017460 34O 2px -0.023069 0.000683 -0.013642 0.047427 -0.075390 -0.004249 34O 2py -0.028163 -0.037636 0.072375 0.063856 -0.222691 0.026690 34O 3pz 0.013132 -0.311313 0.249975 0.108129 0.711055 0.070829 34O 3px 0.504452 -0.061115 -0.938135 -0.038401 -0.018190 0.051157 34O 3py -0.047450 0.373248 -0.059752 -0.422989 0.836202 -0.016528 34O 1dz2 0.000336 0.001195 -0.001121 -0.001324 0.002459 0.001063 34O 1dxz 0.000245 0.000413 -0.001611 -0.001310 -0.001692 0.000668 34O 1dyz -0.000276 0.000634 -0.002176 -0.000080 0.000409 0.000339 34O 1dx2y2 -0.001559 0.000617 0.003347 0.000368 0.000294 0.001695 34O 1dxy -0.001504 -0.000082 0.001365 0.000820 -0.002384 -0.003435 34O 2dz2 -0.025888 -0.022478 0.014504 0.001897 0.038199 -0.018973 34O 2dxz -0.014585 -0.005904 0.005454 0.012574 0.006724 -0.016903 34O 2dyz 0.005599 0.022989 -0.006146 0.002420 -0.006152 0.003688 34O 2dx2y2 0.006708 -0.009620 -0.051571 0.004373 0.015866 0.004086 34O 2dxy -0.000895 0.003917 0.014108 -0.004722 0.004894 -0.006082 34O 1f0 -0.000331 -0.000331 -0.000578 0.000008 -0.000457 0.000616 34O 1f+1 -0.001324 -0.000389 0.002861 -0.001023 0.001479 -0.000963 34O 1f-1 -0.000299 -0.000116 -0.000135 0.000421 -0.000953 -0.000819 34O 1f+2 -0.001185 -0.000497 0.001566 0.000986 -0.000430 -0.001914 34O 1f-2 -0.000243 0.000132 -0.000172 0.000657 -0.000407 -0.000146 34O 1f+3 -0.000866 -0.000553 0.005117 -0.000093 -0.000106 -0.002358 34O 1f-3 0.001057 -0.000230 -0.000232 0.000614 -0.000385 -0.001557 35O 1s -0.005588 0.007706 -0.000443 0.005562 0.001673 -0.003906 35O 2s -0.012447 0.016708 -0.001442 0.012961 0.003549 -0.007913 35O 3s 0.000474 0.008231 0.010999 -0.010255 0.000801 -0.022695 35O 4s 0.114652 -0.266874 -0.064814 -0.126835 -0.095354 0.128768 35O 5s 0.602610 0.086369 0.070516 0.476026 0.576302 1.365023 35O 1pz 0.034033 -0.026815 0.014941 0.022282 0.043304 -0.016115 35O 1px -0.050813 -0.044246 -0.009554 -0.027739 -0.029941 -0.071749 35O 1py 0.043987 0.069618 -0.007504 -0.044123 -0.022410 0.036417 35O 2pz 0.040949 -0.057296 0.038030 0.038160 0.149245 0.001260 35O 2px -0.087288 -0.077463 -0.017978 -0.011285 0.004713 -0.028312 35O 2py 0.125115 0.225386 0.002508 -0.097303 -0.016372 0.127590 35O 3pz -0.104628 -0.059855 -0.333348 -0.049530 -0.662762 -0.051453 35O 3px 0.622142 -0.124455 -0.303115 0.152652 0.314820 1.504017 35O 3py -0.349871 -1.005505 -0.129693 0.581994 -0.090255 0.400427 35O 1dz2 0.001198 -0.001067 -0.002878 -0.001240 0.001138 0.004002 35O 1dxz 0.001747 0.001021 0.000954 0.002113 0.004644 0.000436 35O 1dyz 0.000591 -0.001073 -0.000201 0.002134 -0.000963 -0.000481 35O 1dx2y2 -0.004504 0.000327 0.001984 0.003193 0.000074 -0.006715 35O 1dxy 0.001647 0.005063 -0.001254 -0.000467 -0.001800 -0.006734 35O 2dz2 -0.008925 0.018681 0.014136 -0.005390 -0.044018 -0.033883 35O 2dxz -0.008378 0.011600 -0.001976 0.005434 0.001705 0.016386 35O 2dyz -0.001721 -0.031074 -0.010261 0.008504 -0.004685 0.005966 35O 2dx2y2 0.016696 0.003955 0.018884 0.004336 0.002667 0.045943 35O 2dxy 0.010427 -0.006760 -0.006867 0.003049 0.000788 0.049183 35O 1f0 0.000733 0.000630 0.000887 -0.000424 0.001008 -0.000007 35O 1f+1 -0.001454 0.000053 -0.000221 -0.001514 -0.002003 -0.003626 35O 1f-1 0.000286 0.000552 0.000087 -0.000939 -0.000739 -0.001542 35O 1f+2 -0.000209 0.000878 -0.001009 -0.000396 -0.000499 -0.000544 35O 1f-2 -0.000178 -0.000468 -0.001166 0.000392 -0.001126 -0.000118 35O 1f+3 -0.001056 -0.000473 0.000088 0.000237 0.000023 -0.002189 35O 1f-3 -0.001335 -0.000625 0.000102 -0.001694 -0.001782 -0.003793 216 217 218 219 220 221 0.68968 0.69496 0.70659 0.70772 0.71631 0.72279 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000530 0.000474 -0.000614 0.000238 -0.001484 0.002785 0Cu 2s 0.001653 -0.003241 0.002061 -0.000612 0.011950 -0.011192 0Cu 3s 0.009932 0.000781 -0.004678 0.002123 0.000630 0.018056 0Cu 4s -0.030818 0.028298 -0.010365 0.001268 -0.109447 0.069664 0Cu 5s -0.090938 -0.245365 -0.046071 -0.531926 0.734410 -0.613236 0Cu 6s 0.107833 -0.317627 0.257699 0.559858 0.314419 -0.513656 0Cu 1pz 0.012452 -0.010965 -0.001459 0.004925 -0.003698 0.008483 0Cu 1px -0.027826 -0.007174 0.005052 0.007133 -0.004586 -0.010652 0Cu 1py 0.003348 0.001218 -0.004770 0.002429 0.003479 -0.001168 0Cu 2pz -0.036205 0.032676 0.004457 -0.014684 0.011461 -0.024977 0Cu 2px 0.080442 0.021066 -0.014762 -0.020453 0.012708 0.031336 0Cu 2py -0.010114 -0.002958 0.014171 -0.006659 -0.010210 0.003482 0Cu 3pz -0.011232 0.002120 0.003627 -0.005148 -0.003643 -0.007674 0Cu 3px 0.028930 0.004928 -0.003680 -0.012765 0.010655 0.007426 0Cu 3py 0.001133 -0.008530 0.005764 -0.002498 -0.002975 -0.000760 0Cu 1dz2 -0.031432 -0.065610 0.033569 -0.005650 0.097643 0.025379 0Cu 1dxz -0.030334 0.046732 -0.031727 0.008863 0.072412 0.025709 0Cu 1dyz 0.021010 0.025622 -0.013171 0.014200 -0.048640 -0.008834 0Cu 1dx2y2 0.006152 -0.000042 0.005291 0.016882 0.079588 -0.002911 0Cu 1dxy -0.027621 0.014598 -0.010282 -0.030136 0.019537 0.010952 0Cu 2dz2 -0.020275 -0.056808 0.022368 -0.008188 0.078336 0.018510 0Cu 2dxz -0.016815 0.044067 -0.020769 0.008760 0.063294 0.023443 0Cu 2dyz 0.020779 0.020026 -0.010709 0.011580 -0.037719 0.005007 0Cu 2dx2y2 -0.008589 0.000946 0.007767 0.015521 0.055672 0.000133 0Cu 2dxy -0.032050 0.015094 -0.012140 -0.016516 0.015127 0.011106 0Cu 3dz2 0.053117 0.223194 -0.075251 0.059404 -0.315645 -0.117764 0Cu 3dxz 0.029873 -0.190099 0.092598 -0.038617 -0.260105 -0.137023 0Cu 3dyz -0.083404 -0.087173 0.054882 -0.056836 0.144435 -0.122534 0Cu 3dx2y2 0.088605 0.001010 -0.055004 -0.099864 -0.224912 0.025113 0Cu 3dxy 0.152503 -0.065850 0.071975 0.043073 -0.074901 -0.064283 0Cu 4pz 0.188071 0.008130 -0.642504 0.556591 -0.028358 0.455405 0Cu 4px -0.581120 -0.102674 0.071906 0.657650 -0.080841 -0.299910 0Cu 4py -0.093210 0.079685 -0.586374 -0.443888 0.137801 0.132827 0Cu 4dz2 0.767867 -0.162297 1.167000 -0.280908 0.865771 0.631660 0Cu 4dxz 0.398705 0.176214 -1.614046 -0.481149 0.964496 0.167964 0Cu 4dyz 0.184855 0.286790 -0.396185 0.392366 -0.113680 -0.371536 0Cu 4dx2y2 -0.490648 0.287280 -0.184886 1.324217 -0.231129 -0.478516 0Cu 4dxy -0.090709 -0.061108 -0.021452 -1.389246 -0.152294 0.321076 0Cu 1f0 -0.000343 -0.000165 0.000082 0.000260 -0.000741 -0.001596 0Cu 1f+1 0.000140 -0.001520 -0.000485 0.000242 -0.000332 0.002684 0Cu 1f-1 -0.000083 0.000735 0.000460 -0.000014 0.000499 -0.001868 0Cu 1f+2 -0.000109 0.000889 -0.000316 -0.000578 0.000800 -0.000965 0Cu 1f-2 0.000048 -0.000750 -0.000756 0.000552 -0.000269 0.003940 0Cu 1f+3 -0.000426 0.000173 -0.000221 -0.000504 -0.000230 0.000571 0Cu 1f-3 0.000297 -0.000254 0.000172 -0.000528 0.000063 -0.001295 1Cu 1s -0.000520 -0.000481 -0.000540 0.000207 0.001777 0.002436 1Cu 2s -0.001765 0.003235 0.001478 -0.000276 -0.013240 -0.009444 1Cu 3s -0.010003 -0.000892 -0.004685 0.002283 0.001065 0.016374 1Cu 4s 0.031652 -0.028020 -0.004852 -0.002161 0.117515 0.055789 1Cu 5s 0.072543 0.225891 -0.085957 -0.507589 -0.828615 -0.483656 1Cu 6s -0.105603 0.343994 0.215539 0.576198 -0.341620 -0.487489 1Cu 1pz 0.012259 -0.010804 0.001927 -0.004814 -0.004386 -0.008006 1Cu 1px -0.027700 -0.007617 -0.005271 -0.007390 -0.003504 0.010702 1Cu 1py 0.003477 0.001232 0.004903 -0.002439 0.003355 0.001132 1Cu 2pz -0.035561 0.031941 -0.006037 0.014335 0.013405 0.023486 1Cu 2px 0.079942 0.022261 0.015293 0.021201 0.009473 -0.031333 1Cu 2py -0.010335 -0.002975 -0.014583 0.006649 -0.009777 -0.003362 1Cu 3pz -0.011448 0.003473 -0.001588 0.004902 -0.002607 0.007916 1Cu 3px 0.029785 0.005877 0.004800 0.012811 0.010304 -0.008856 1Cu 3py -0.000077 -0.008961 -0.005110 0.002734 -0.003390 0.000593 1Cu 1dz2 0.029844 0.069602 0.029293 -0.004109 -0.093720 0.031569 1Cu 1dxz 0.030950 -0.048843 -0.026547 0.007666 -0.069395 0.029141 1Cu 1dyz -0.020374 -0.027610 -0.012174 0.013505 0.047620 -0.011720 1Cu 1dx2y2 -0.006768 0.000897 0.005853 0.016435 -0.079638 0.000480 1Cu 1dxy 0.028284 -0.015167 -0.008090 -0.030091 -0.018900 0.012089 1Cu 2dz2 0.019557 0.060117 0.018336 -0.006796 -0.075587 0.024168 1Cu 2dxz 0.017329 -0.046352 -0.016227 0.007529 -0.061368 0.026567 1Cu 2dyz -0.020354 -0.022173 -0.010050 0.010867 0.037361 0.003505 1Cu 2dx2y2 0.008192 0.000018 0.008812 0.015069 -0.055879 0.002067 1Cu 2dxy 0.032861 -0.016334 -0.009759 -0.016927 -0.014674 0.012048 1Cu 3dz2 -0.050184 -0.231203 -0.055660 0.054587 0.300120 -0.140730 1Cu 3dxz -0.029852 0.197001 0.068991 -0.032022 0.247845 -0.145253 1Cu 3dyz 0.079616 0.097073 0.050549 -0.049281 -0.146092 -0.121344 1Cu 3dx2y2 -0.089553 -0.007165 -0.060216 -0.096562 0.224512 0.012494 1Cu 3dxy -0.154490 0.072316 0.060126 0.042979 0.070941 -0.071683 1Cu 4pz 0.172706 0.068594 0.609817 -0.535650 -0.050517 -0.443271 1Cu 4px -0.590475 -0.106840 -0.086127 -0.660683 -0.059162 0.314595 1Cu 4py -0.085332 0.114317 0.585161 0.439432 0.135011 -0.135054 1Cu 4dz2 -0.818146 0.204606 1.119637 -0.263270 -0.818513 0.666070 1Cu 4dxz -0.359672 -0.235399 -1.588168 -0.465888 -0.922132 0.227399 1Cu 4dyz -0.163347 -0.327337 -0.373136 0.379571 0.088672 -0.436957 1Cu 4dx2y2 0.519809 -0.294515 -0.129978 1.271938 0.245097 -0.500333 1Cu 4dxy 0.114698 0.121008 -0.024105 -1.357815 0.190414 0.328259 1Cu 1f0 -0.000339 -0.000179 -0.000046 -0.000217 -0.000613 0.001643 1Cu 1f+1 0.000089 -0.001407 0.000624 -0.000251 -0.000506 -0.002643 1Cu 1f-1 -0.000059 0.000697 -0.000414 0.000047 0.000600 0.001788 1Cu 1f+2 -0.000087 0.000871 0.000179 0.000624 0.000826 0.000902 1Cu 1f-2 -0.000002 -0.000578 0.000792 -0.000509 -0.000490 -0.003864 1Cu 1f+3 -0.000419 0.000205 0.000191 0.000476 -0.000261 -0.000564 1Cu 1f-3 0.000299 -0.000302 -0.000047 0.000506 0.000069 0.001255 2C 1s 0.000719 -0.003935 0.000568 0.001005 -0.000918 -0.004555 2C 2s 0.003236 -0.012358 0.002399 0.002868 -0.002455 -0.015606 2C 3s -0.026111 0.029822 -0.018716 -0.020526 -0.006768 0.112338 2C 4s 0.084886 -0.193895 0.091744 0.106810 0.038471 -0.500712 2C 5s -0.950032 5.258420 -0.204600 -0.321811 0.819590 0.263235 2C 1pz -0.028758 0.012519 -0.003278 0.009000 -0.005064 -0.010223 2C 1px 0.013274 -0.013066 -0.015667 -0.022865 0.009152 -0.000887 2C 1py -0.003517 0.032298 -0.000461 -0.000249 0.007182 0.037570 2C 2pz -0.140492 0.093724 -0.010458 0.120494 0.096113 -0.222678 2C 2px 0.209552 0.014900 0.121593 -0.120208 -0.070513 -0.083576 2C 2py 0.055585 0.167192 0.039661 0.026718 0.007048 0.110358 2C 3pz -0.244052 0.914069 -0.379485 -0.160705 0.361453 -0.397451 2C 3px 0.668505 0.524210 1.129810 0.126631 -0.280563 -0.357598 2C 3py -0.168755 0.630194 0.129559 -0.103120 -0.131564 0.524659 2C 1dz2 0.002511 0.001453 0.001595 -0.001005 0.001600 -0.003429 2C 1dxz -0.000286 0.001852 -0.001753 0.002241 -0.000599 -0.001403 2C 1dyz -0.001419 -0.000181 -0.001972 -0.000299 0.000596 -0.000952 2C 1dx2y2 -0.001566 -0.000637 -0.003623 -0.000486 0.000051 0.001195 2C 1dxy 0.000565 0.002789 0.003779 0.002987 -0.002688 0.003081 2C 2dz2 0.031778 0.085627 -0.163713 0.020016 0.019366 0.116379 2C 2dxz -0.016967 0.065176 0.287264 0.012054 0.028872 0.098158 2C 2dyz 0.045849 0.030347 0.108703 0.034541 -0.030374 -0.157417 2C 2dx2y2 0.155060 0.101214 0.154916 -0.011436 -0.030465 -0.013502 2C 2dxy -0.165891 -0.062604 -0.051807 0.010006 0.191206 -0.199519 2C 1f0 0.004222 0.008163 -0.000237 0.001227 -0.006530 0.010086 2C 1f+1 -0.005895 -0.001741 0.001647 -0.000568 0.007947 -0.007505 2C 1f-1 -0.004866 0.008741 -0.002302 0.003970 0.004690 0.004406 2C 1f+2 -0.001618 -0.002919 0.002393 -0.000651 0.002104 0.003530 2C 1f-2 0.002434 0.004083 0.003858 -0.004524 0.002078 0.001654 2C 1f+3 0.004592 -0.000139 0.002839 -0.000998 -0.003122 -0.000523 2C 1f-3 -0.000841 0.001537 -0.003060 0.000107 -0.001197 -0.002235 3C 1s -0.002277 0.000186 0.000363 0.001472 0.000533 0.001500 3C 2s -0.007082 -0.001188 0.001052 0.004240 0.000946 0.003010 3C 3s 0.020243 0.038767 -0.017575 -0.025859 0.008412 0.035387 3C 4s -0.102749 -0.176927 0.060884 0.046629 -0.045764 -0.225433 3C 5s 2.465079 1.037202 -0.394449 0.237142 -0.380689 3.240090 3C 1pz 0.019622 -0.006524 0.001706 -0.008020 -0.005367 -0.001903 3C 1px 0.003162 0.013061 -0.025122 0.012057 0.015183 -0.015105 3C 1py -0.003077 -0.036947 -0.003378 0.004902 -0.005590 -0.041922 3C 2pz 0.087632 -0.059333 0.047222 0.067334 -0.132126 -0.051393 3C 2px 0.042471 0.018917 -0.119825 -0.097138 0.221527 -0.148682 3C 2py -0.000794 -0.104274 -0.047489 -0.072474 0.015223 -0.011745 3C 3pz 0.264074 0.499289 -0.128716 0.334952 -0.270445 0.739715 3C 3px 0.245412 -0.057884 0.136360 -1.146938 0.534535 0.343153 3C 3py -0.414546 0.051842 0.182529 -0.224309 0.213679 -0.833375 3C 1dz2 0.000064 0.002067 -0.001500 0.003084 0.000979 0.000344 3C 1dxz -0.001483 -0.000582 0.001899 -0.003490 -0.000829 0.000634 3C 1dyz -0.000554 -0.001215 0.000969 0.000405 -0.000772 -0.001075 3C 1dx2y2 -0.001052 0.002352 0.001816 -0.001341 -0.000325 0.000045 3C 1dxy 0.000067 0.000829 -0.001820 -0.003992 0.002703 -0.002555 3C 2dz2 -0.054029 0.116642 -0.001700 -0.090680 0.167649 0.039053 3C 2dxz 0.000831 0.134085 -0.009907 0.089914 -0.138230 0.104254 3C 2dyz 0.029816 -0.092988 -0.017786 -0.161512 -0.035702 -0.018310 3C 2dx2y2 -0.056159 0.021508 0.029950 -0.083849 -0.009402 0.058651 3C 2dxy 0.039424 0.038696 -0.008699 0.322133 -0.074780 -0.006145 3C 1f0 -0.001784 0.001392 0.001035 -0.000616 -0.004034 0.003840 3C 1f+1 -0.000396 0.001194 0.002208 -0.001007 0.005429 -0.001056 3C 1f-1 0.002872 -0.002922 -0.004130 -0.003218 0.002278 -0.002333 3C 1f+2 -0.003116 0.001923 -0.002739 -0.002830 0.003480 0.003455 3C 1f-2 -0.001152 -0.004294 0.000404 0.001976 -0.006894 0.002474 3C 1f+3 0.003985 0.002632 0.000793 -0.000970 -0.006940 -0.000093 3C 1f-3 0.002447 -0.002523 -0.002020 -0.003411 -0.000518 -0.001261 4C 1s 0.001907 -0.008471 0.002126 0.001559 -0.003428 -0.006531 4C 2s 0.005021 -0.022683 0.005029 0.002799 -0.008872 -0.014227 4C 3s 0.050158 0.083075 0.030320 0.030176 0.025272 -0.227443 4C 4s -0.797008 0.662957 -0.524631 -0.218337 0.280597 2.543144 4C 5s -0.129417 -2.972369 -0.179068 0.608487 -0.557459 1.198509 4C 1pz -0.026763 0.073122 0.040192 -0.001141 0.011403 0.019249 4C 1px 0.070670 -0.003165 -0.146575 -0.023724 0.010450 -0.011480 4C 1py 0.010231 0.008678 -0.029572 -0.014204 0.011601 0.027626 4C 2pz -0.318989 0.283574 0.295306 0.238734 0.112000 0.429157 4C 2px 0.458035 -0.159862 -1.236401 -0.665094 0.045521 0.029351 4C 2py 0.008538 0.130913 -0.268647 -0.107799 0.083405 0.367465 4C 3pz -0.201717 1.367730 0.904841 0.000164 0.213815 -1.207093 4C 3px -1.259940 0.104783 -2.622282 0.038864 -0.374157 0.713129 4C 3py -0.281884 1.171986 -0.440145 0.125745 0.163331 -1.074605 4C 1dz2 -0.006089 0.000391 0.009086 0.004137 0.000480 -0.007746 4C 1dxz 0.007046 -0.004080 -0.017843 -0.006617 -0.004201 -0.006897 4C 1dyz -0.000889 0.016333 0.001443 0.000341 0.003523 0.010725 4C 1dx2y2 -0.002182 -0.002168 -0.003179 -0.000670 -0.001857 0.015105 4C 1dxy -0.006030 -0.000215 -0.021722 -0.004851 0.003114 0.009641 4C 2dz2 -0.054097 -0.149236 0.077195 0.127158 0.005085 -0.115938 4C 2dxz 0.192393 -0.172541 -0.017612 -0.270876 -0.098559 -0.249817 4C 2dyz 0.076721 -0.077908 0.062706 -0.036114 -0.132304 -0.028095 4C 2dx2y2 -0.108126 0.146652 0.041805 -0.039595 -0.079463 0.303337 4C 2dxy -0.018967 -0.108615 -0.238141 -0.127682 0.232112 0.023571 4C 1f0 0.002912 -0.004786 0.002240 0.001245 0.003775 -0.019260 4C 1f+1 0.008364 -0.002734 0.002013 -0.001156 -0.006405 -0.031990 4C 1f-1 -0.002882 0.001875 0.008402 0.008370 -0.001265 -0.010895 4C 1f+2 -0.015782 0.003759 0.003815 0.009704 -0.002437 0.028116 4C 1f-2 0.008377 -0.001453 -0.007777 -0.007266 0.001662 -0.005110 4C 1f+3 -0.005726 0.002833 0.006352 0.014476 0.002207 0.006599 4C 1f-3 -0.000268 0.004420 0.015711 0.016696 -0.000007 -0.019968 5C 1s -0.002517 -0.005287 0.000297 0.001130 -0.003071 0.004882 5C 2s -0.007256 -0.012468 0.000181 0.002050 -0.007307 0.012735 5C 3s 0.038286 -0.098778 0.042206 0.061120 -0.008597 -0.079425 5C 4s 0.115325 1.512337 -0.270789 -0.579098 0.348305 0.084781 5C 5s -1.234882 0.281839 0.288921 -0.500823 0.347054 -1.910300 5C 1pz -0.017855 0.000810 0.008781 -0.052889 -0.001359 -0.019592 5C 1px 0.092996 0.024148 -0.010555 0.143767 0.030610 -0.044000 5C 1py -0.019661 0.020343 -0.010449 0.036310 0.003348 0.053539 5C 2pz -0.107805 0.103270 0.184050 -0.422260 -0.047001 -0.016421 5C 2px 0.528379 0.369280 -0.693974 1.182543 0.327181 -0.547252 5C 2py 0.065803 -0.249828 -0.147486 0.284157 -0.003460 0.087362 5C 3pz 0.635655 -0.117632 -0.171381 -0.813674 0.229337 1.077387 5C 3px -0.070637 0.402089 -0.312799 2.664104 -1.176915 0.813588 5C 3py -0.686642 -0.719467 0.260007 0.531901 -0.005898 -2.638739 5C 1dz2 -0.000067 -0.017658 0.001117 -0.008569 -0.003612 0.000285 5C 1dxz 0.005593 -0.007700 -0.004215 0.015512 -0.005716 0.000452 5C 1dyz -0.003986 -0.001279 -0.002171 0.010900 0.001276 -0.000044 5C 1dx2y2 0.000972 0.004276 -0.006826 0.009967 0.000681 -0.010804 5C 1dxy -0.004986 -0.002811 0.007767 -0.017921 -0.001909 0.003658 5C 2dz2 -0.038135 -0.224600 0.085814 -0.080374 0.048328 -0.012955 5C 2dxz 0.072553 -0.021497 -0.048605 0.213776 -0.160972 -0.070055 5C 2dyz 0.068906 0.007211 -0.077721 0.066281 0.045886 -0.096404 5C 2dx2y2 0.172591 0.149159 -0.131964 0.041551 0.086822 -0.189410 5C 2dxy 0.013301 0.034077 0.262964 -0.039229 -0.293027 0.064681 5C 1f0 0.005287 -0.004594 -0.012940 0.009124 0.008502 -0.003100 5C 1f+1 -0.004000 -0.016615 0.015008 -0.004719 -0.013642 0.006534 5C 1f-1 0.001465 0.006363 -0.003749 0.004217 0.001527 -0.001069 5C 1f+2 -0.000928 0.004340 0.004346 -0.003180 -0.001936 0.002416 5C 1f-2 -0.009453 0.006616 0.011853 -0.018361 -0.003730 0.013038 5C 1f+3 -0.005759 -0.015799 0.009379 0.003035 -0.001564 0.005738 5C 1f-3 0.001934 0.009668 -0.006026 -0.003545 0.003955 -0.002241 6C 1s 0.002491 0.005391 0.000145 0.001312 0.003632 0.004915 6C 2s 0.007191 0.012651 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-0.000640 -0.001119 0.000804 -0.000896 0.001092 -0.000123 31O 1f+2 -0.001127 0.000253 -0.001154 -0.001637 -0.001244 -0.001443 31O 1f-2 -0.000293 0.000561 -0.001897 0.002750 -0.000148 -0.001265 31O 1f+3 -0.000929 0.000168 0.000672 -0.000189 -0.000458 0.000169 31O 1f-3 -0.002152 0.000669 -0.000626 0.002424 -0.000017 -0.002491 32O 1s -0.006058 0.000716 -0.000169 0.002497 -0.000064 0.000382 32O 2s -0.009459 0.001818 0.000362 0.006476 0.000428 -0.000965 32O 3s -0.070239 -0.002520 -0.013346 -0.017678 -0.012001 0.031347 32O 4s 0.655811 -0.009016 0.088326 0.009567 0.085468 -0.226243 32O 5s -2.098923 0.012719 -0.359676 -0.259685 -0.534251 0.926391 32O 1pz 0.052528 -0.087159 -0.008835 -0.013123 -0.006962 -0.021571 32O 1px -0.122220 -0.022046 -0.014394 -0.000457 -0.063464 0.006283 32O 1py 0.022392 -0.001396 -0.005235 -0.015086 0.005285 0.000377 32O 2pz 0.086263 -0.197528 0.022419 -0.031942 -0.006742 -0.037025 32O 2px -0.209413 -0.032971 -0.019292 0.008273 -0.162390 -0.004959 32O 2py 0.036761 -0.012159 -0.014932 0.018468 0.005079 0.002014 32O 3pz -0.199759 0.835178 -0.551985 0.292685 0.159987 0.147956 32O 3px 0.499484 0.179006 -0.170708 -0.136709 0.406350 0.077234 32O 3py -0.439945 0.048564 -0.014908 -0.366790 -0.041361 0.296724 32O 1dz2 0.002765 -0.003014 -0.000876 -0.001555 -0.002604 -0.003326 32O 1dxz 0.000109 0.004391 0.002496 0.000242 0.001122 0.001802 32O 1dyz 0.001616 -0.005434 0.002973 -0.002964 -0.001482 -0.002818 32O 1dx2y2 0.001564 0.002015 0.001367 -0.000842 0.000139 0.001040 32O 1dxy -0.004287 -0.002716 0.001064 0.003953 -0.001927 -0.000131 32O 2dz2 -0.016558 0.030514 0.006888 0.006392 0.001171 0.005535 32O 2dxz -0.000682 -0.047927 0.002986 -0.003025 0.000803 0.014962 32O 2dyz -0.010686 0.001606 -0.016424 0.004827 0.003855 0.005580 32O 2dx2y2 -0.010483 -0.012242 -0.000740 0.004109 -0.034167 0.006503 32O 2dxy 0.034236 0.008287 -0.006477 -0.009567 -0.004342 0.003486 32O 1f0 -0.001193 -0.000078 0.000027 0.000359 0.000281 -0.000458 32O 1f+1 0.000326 0.001829 0.000802 -0.000364 0.000162 -0.000377 32O 1f-1 -0.003040 0.000772 -0.000206 -0.000418 -0.000181 0.000319 32O 1f+2 0.001179 -0.001596 -0.001113 -0.000764 -0.000416 0.000304 32O 1f-2 -0.001646 -0.001993 -0.000634 0.000907 -0.000437 0.001566 32O 1f+3 0.000502 0.000781 0.000068 -0.000480 0.000092 0.000109 32O 1f-3 -0.000444 0.000638 0.000755 0.001821 0.000470 -0.001347 33O 1s 0.004415 -0.000256 0.008297 0.004266 -0.001231 -0.005559 33O 2s 0.009828 -0.001439 0.018697 0.008856 -0.002282 -0.014520 33O 3s 0.006447 0.011311 -0.001622 0.019138 -0.008952 0.054096 33O 4s -0.108041 -0.066292 -0.140088 -0.208817 0.097149 -0.040587 33O 5s -0.919300 0.764790 -1.680538 -0.541483 -0.302918 -0.802771 33O 1pz 0.048346 -0.013023 -0.019272 0.016979 0.006956 0.027204 33O 1px -0.010931 0.038248 0.007940 -0.043116 0.005207 -0.065775 33O 1py -0.037360 -0.006953 0.025073 -0.000981 -0.016155 0.000669 33O 2pz 0.023109 0.045336 -0.030636 -0.071934 -0.039454 -0.065515 33O 2px 0.041964 0.027334 0.065164 -0.023227 -0.009761 0.007980 33O 2py -0.121937 0.025272 0.104702 -0.033244 0.005574 0.011165 33O 3pz -0.554012 0.378784 -1.296452 -0.296982 0.200228 -1.024090 33O 3px 0.803370 -0.576066 0.857896 0.960331 -0.094996 0.897423 33O 3py 0.275225 -0.234735 -0.420589 0.132395 0.365361 -0.314927 33O 1dz2 -0.000428 -0.002861 0.003133 -0.002808 0.003570 0.001904 33O 1dxz -0.008309 0.009421 -0.011454 -0.005222 0.000647 -0.011514 33O 1dyz 0.002302 0.000359 -0.001755 0.001500 -0.003512 0.000391 33O 1dx2y2 0.005020 -0.002809 0.004387 0.005330 -0.000369 0.005201 33O 1dxy -0.002019 -0.000550 -0.000306 -0.000654 0.004179 -0.001795 33O 2dz2 -0.023029 -0.004942 0.002596 0.000943 0.034677 0.008633 33O 2dxz 0.034670 -0.012373 0.039680 0.046101 0.032964 0.058850 33O 2dyz 0.001639 0.007045 -0.031670 0.001581 -0.005971 -0.021414 33O 2dx2y2 -0.028445 -0.000291 0.002296 -0.017075 0.042399 -0.022871 33O 2dxy 0.008338 -0.005528 -0.003760 0.005421 -0.003528 0.005479 33O 1f0 0.000779 0.001667 0.000918 0.000905 -0.000412 0.000953 33O 1f+1 -0.000183 -0.001307 0.002299 0.000415 0.000915 0.001584 33O 1f-1 -0.000159 -0.000153 -0.002140 0.000318 -0.000232 -0.000533 33O 1f+2 -0.001103 -0.000695 -0.002015 -0.001919 -0.000281 -0.002636 33O 1f-2 0.000263 -0.000767 0.000214 0.001200 -0.002278 0.000843 33O 1f+3 -0.001297 -0.001415 -0.000733 -0.001762 0.000232 -0.001145 33O 1f-3 0.000487 0.000239 -0.000660 0.000336 -0.000470 0.000408 34O 1s -0.004861 -0.002679 -0.004975 0.007236 -0.002572 -0.000404 34O 2s -0.011083 -0.006325 -0.010415 0.016178 -0.006142 0.000608 34O 3s 0.000816 -0.000527 -0.021247 -0.000103 0.003667 -0.031985 34O 4s 0.114878 -0.003665 0.232990 -0.117994 0.037358 0.155097 34O 5s 0.514323 1.509501 0.702313 -1.491453 0.385124 -0.034535 34O 1pz -0.005764 0.039126 0.004279 0.044243 0.012387 0.054855 34O 1px 0.003070 -0.055769 -0.030851 -0.019374 -0.031895 -0.026571 34O 1py 0.003015 0.024614 0.003974 0.020952 -0.010336 0.002868 34O 2pz 0.009591 0.039368 0.031177 0.160339 0.087824 0.126359 34O 2px 0.038758 0.009828 0.053863 -0.052415 0.018916 0.023527 34O 2py -0.009720 -0.029231 -0.040871 0.007681 -0.054808 0.035726 34O 3pz -0.170903 -0.141660 -0.299894 -0.453812 -0.162773 -0.380657 34O 3px 0.607694 1.334708 0.920964 -1.346055 0.449851 0.613360 34O 3py -0.104041 -0.056303 0.080288 0.676032 0.532952 -0.651359 34O 1dz2 0.003916 0.007111 0.002730 -0.005070 0.002690 0.003598 34O 1dxz 0.003012 0.001973 0.000091 -0.002361 -0.003759 0.003698 34O 1dyz -0.001023 -0.000348 0.000732 0.002233 0.002446 -0.000906 34O 1dx2y2 -0.004901 -0.008153 -0.006776 0.008665 -0.007068 -0.006497 34O 1dxy 0.004894 0.003685 -0.001362 -0.005761 -0.002399 0.005489 34O 2dz2 -0.016898 -0.001309 -0.015804 0.005582 -0.047414 -0.010835 34O 2dxz 0.004995 -0.000504 -0.001536 -0.004182 -0.003714 -0.005274 34O 2dyz 0.004228 -0.013403 0.000792 0.022135 0.031061 0.005063 34O 2dx2y2 0.014735 0.057182 0.053305 -0.025468 -0.003068 0.008943 34O 2dxy -0.010088 -0.027269 -0.019987 0.023895 0.001258 0.006395 34O 1f0 0.000302 0.000884 -0.000058 -0.000170 -0.000936 0.000483 34O 1f+1 0.000285 -0.001348 -0.002953 0.001427 -0.000523 -0.000877 34O 1f-1 0.000170 0.000065 0.000113 -0.000381 -0.000990 0.001208 34O 1f+2 -0.000608 -0.001114 0.000648 0.002002 0.001001 -0.000003 34O 1f-2 0.000234 -0.000403 0.000150 0.001219 -0.000453 -0.000858 34O 1f+3 0.000507 -0.002458 -0.002604 0.001551 -0.001193 0.000657 34O 1f-3 0.001027 0.001759 0.000483 -0.002548 -0.001008 0.000855 35O 1s -0.008857 0.004548 -0.004490 -0.004992 -0.001440 -0.012201 35O 2s -0.019273 0.009838 -0.009741 -0.010684 -0.004099 -0.029336 35O 3s -0.009547 0.006955 -0.010909 -0.017366 0.016859 0.048002 35O 4s 0.349948 -0.208366 0.039849 0.223833 -0.050092 0.261127 35O 5s -0.774019 0.566354 2.316097 0.524381 0.407197 -1.619333 35O 1pz 0.000048 -0.020174 0.022022 0.003715 0.013817 0.019773 35O 1px 0.002255 0.002442 0.013480 -0.014044 -0.015430 0.046421 35O 1py 0.043407 0.004204 -0.050980 -0.025980 0.010818 -0.006198 35O 2pz -0.014789 -0.087635 -0.002674 0.057756 0.086253 0.126160 35O 2px -0.051927 -0.015110 0.146160 0.067625 -0.017556 -0.059233 35O 2py 0.138631 0.051494 -0.150747 -0.007869 0.008394 -0.022629 35O 3pz -0.112106 0.461495 0.742923 -0.288580 -0.256748 -1.272446 35O 3px 0.226399 0.274352 1.537663 0.722123 0.276848 -1.001703 35O 3py -0.551862 -0.021905 1.497042 0.392948 -0.422682 -0.948690 35O 1dz2 0.001701 0.003777 0.008590 0.003815 -0.000058 -0.007030 35O 1dxz 0.003266 -0.003908 -0.006112 0.002379 -0.002858 0.006608 35O 1dyz 0.000273 -0.002476 0.000318 0.000510 -0.000272 -0.000029 35O 1dx2y2 -0.001647 -0.000383 -0.009936 -0.002443 -0.005674 0.003737 35O 1dxy 0.001061 -0.003071 -0.009238 -0.005854 0.002420 0.008570 35O 2dz2 0.018646 0.031423 -0.024667 -0.036209 -0.048678 0.012416 35O 2dxz 0.014028 0.001391 0.009003 0.005972 -0.008947 -0.001914 35O 2dyz -0.022087 -0.008208 0.038183 0.003878 0.015889 -0.027838 35O 2dx2y2 0.020003 0.005494 0.027417 0.023746 -0.016955 -0.020518 35O 2dxy 0.008157 0.006888 0.039404 0.028037 -0.018381 -0.036992 35O 1f0 0.001167 -0.000847 -0.001662 -0.000317 -0.000372 0.000893 35O 1f+1 0.000073 0.002117 -0.002945 -0.001063 0.000653 0.001129 35O 1f-1 0.000072 0.000002 0.000902 -0.001032 0.000860 -0.000589 35O 1f+2 -0.000161 0.000709 -0.000596 0.000081 0.001281 -0.000410 35O 1f-2 -0.001564 0.001184 0.002811 -0.000474 0.000821 -0.001842 35O 1f+3 -0.000502 0.001449 -0.002082 0.000007 -0.000779 -0.000383 35O 1f-3 -0.000210 0.000833 -0.003017 -0.002693 0.001420 0.004428 222 223 224 225 226 227 0.72864 0.74121 0.74287 0.74784 0.75145 0.75577 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.002986 0.000761 -0.001444 -0.000661 -0.000285 -0.001990 0Cu 2s 0.011285 -0.003154 0.004920 0.006040 -0.001184 0.006193 0Cu 3s -0.020616 0.004784 -0.010882 0.001486 -0.005830 -0.015966 0Cu 4s -0.067756 0.021040 -0.025545 -0.058816 0.022215 -0.025151 0Cu 5s 0.229395 0.167840 0.516185 0.333902 -0.186830 1.369375 0Cu 6s 0.810102 -0.442962 -0.155815 -0.036541 0.260746 -0.772339 0Cu 1pz -0.006052 0.002529 0.004509 -0.003492 0.002285 0.004890 0Cu 1px 0.022260 -0.005977 0.005242 0.007568 -0.006567 -0.009779 0Cu 1py 0.002268 -0.008557 0.000240 -0.004558 0.001468 -0.006181 0Cu 2pz 0.017901 -0.006969 -0.012909 0.008215 -0.008938 -0.014462 0Cu 2px -0.065470 0.017450 -0.015752 -0.023848 0.019272 0.028263 0Cu 2py -0.006603 0.025195 -0.000497 0.015262 -0.006832 0.018171 0Cu 3pz 0.003647 -0.010365 -0.014042 0.025673 0.023363 -0.002030 0Cu 3px -0.017202 0.003894 -0.001967 0.012587 0.004597 0.014945 0Cu 3py -0.001233 0.013356 -0.006333 -0.017948 0.028068 0.005813 0Cu 1dz2 -0.029360 -0.030836 -0.034115 0.029051 0.042137 -0.067123 0Cu 1dxz -0.011448 0.012958 -0.002445 -0.049223 -0.030731 -0.060011 0Cu 1dyz 0.010319 0.019229 0.004813 -0.022964 0.003364 0.037935 0Cu 1dx2y2 0.011028 -0.004937 -0.007930 -0.044441 0.032201 -0.019511 0Cu 1dxy 0.004806 -0.013731 0.021211 0.038642 -0.062396 -0.034129 0Cu 2dz2 -0.025701 -0.023593 -0.033427 0.028902 0.036494 -0.054691 0Cu 2dxz -0.014750 0.008234 0.007009 -0.047050 -0.028311 -0.039690 0Cu 2dyz 0.014673 0.018151 0.005771 -0.018428 0.006564 0.032793 0Cu 2dx2y2 0.013520 -0.005697 -0.004663 -0.038440 0.028065 -0.031918 0Cu 2dxy 0.003956 -0.021185 0.014257 0.034902 -0.062382 -0.031811 0Cu 3dz2 0.133757 0.084190 0.178674 -0.149871 -0.181537 0.211488 0Cu 3dxz 0.128388 -0.058561 -0.063981 0.249855 0.144154 0.125504 0Cu 3dyz -0.104607 -0.084255 -0.014063 0.058028 -0.052418 -0.150769 0Cu 3dx2y2 -0.152733 0.048970 -0.001027 0.158738 -0.122235 0.216723 0Cu 3dxy -0.059669 0.152168 -0.059201 -0.186506 0.310502 0.169921 0Cu 4pz -0.216685 0.590985 0.951035 -0.344655 -0.037606 0.058491 0Cu 4px 0.836032 -0.008100 0.222076 0.109528 -0.138401 -0.738965 0Cu 4py -0.042249 -1.091007 0.523680 0.043098 -0.371922 -0.387458 0Cu 4dz2 -1.146307 -0.364025 0.127972 0.972330 0.534461 -0.256674 0Cu 4dxz -0.515902 1.257844 -0.581000 -0.581406 -1.241635 -0.063584 0Cu 4dyz -0.267863 0.085963 -0.316211 -0.363693 0.261710 0.571360 0Cu 4dx2y2 0.918106 -0.739491 -0.652839 -1.448559 1.065909 -2.036367 0Cu 4dxy 0.704518 0.460738 0.757646 0.420998 -0.721620 -1.510676 0Cu 1f0 0.000471 -0.000334 0.000543 0.001435 0.000506 -0.000272 0Cu 1f+1 0.000632 -0.000077 -0.000871 0.001803 0.001550 0.001249 0Cu 1f-1 -0.001884 -0.000018 0.000823 0.000015 0.000147 -0.000503 0Cu 1f+2 -0.002445 0.000616 -0.000038 0.000074 -0.001627 0.000441 0Cu 1f-2 0.002052 -0.000489 -0.001319 -0.001618 -0.000403 0.001430 0Cu 1f+3 -0.001545 0.000899 0.000071 0.001894 -0.001179 0.001549 0Cu 1f-3 -0.002926 0.000293 0.000293 -0.001635 0.002888 -0.001235 1Cu 1s -0.002951 0.000659 -0.001480 0.000635 0.000528 -0.001910 1Cu 2s 0.011279 -0.002819 0.005572 -0.005886 0.000403 0.005944 1Cu 3s -0.020129 0.003985 -0.010235 -0.001574 0.007723 -0.015316 1Cu 4s -0.067272 0.019185 -0.032178 0.057166 -0.019025 -0.023243 1Cu 5s 0.203595 0.193538 0.547475 -0.355546 0.034551 1.355141 1Cu 6s 0.808233 -0.427891 -0.129150 0.064442 -0.180142 -0.802449 1Cu 1pz 0.005795 -0.002544 -0.004178 -0.003791 0.002651 -0.005478 1Cu 1px -0.021922 0.006476 -0.006684 0.006314 -0.007799 0.009348 1Cu 1py -0.002302 0.008505 0.000893 -0.004876 0.000842 0.005837 1Cu 2pz -0.017145 0.007103 0.012289 0.009011 -0.010063 0.015695 1Cu 2px 0.064376 -0.018871 0.020123 -0.020136 0.022825 -0.027120 1Cu 2py 0.006736 -0.024833 -0.002882 0.016095 -0.004996 -0.017314 1Cu 3pz -0.003416 0.009286 0.009524 0.027687 0.024402 0.007960 1Cu 3px 0.017647 -0.004634 0.001225 0.013838 0.006620 -0.013139 1Cu 3py 0.000949 -0.015180 0.006089 -0.016413 0.028891 -0.003387 1Cu 1dz2 -0.032812 -0.029717 -0.029817 -0.028151 -0.036406 -0.076732 1Cu 1dxz -0.013236 0.011565 -0.012601 0.053321 0.040045 -0.053466 1Cu 1dyz 0.011868 0.020023 0.003331 0.020827 -0.007830 0.039883 1Cu 1dx2y2 0.009799 -0.003886 -0.013548 0.044503 -0.029589 -0.022374 1Cu 1dxy 0.003796 -0.016793 0.021510 -0.034038 0.068199 -0.028370 1Cu 2dz2 -0.028531 -0.022535 -0.029619 -0.029235 -0.032080 -0.063423 1Cu 2dxz -0.016168 0.007215 -0.002493 0.051080 0.035054 -0.033728 1Cu 2dyz 0.016139 0.019532 0.004218 0.017110 -0.010435 0.034632 1Cu 2dx2y2 0.012717 -0.004798 -0.008988 0.040007 -0.024060 -0.033792 1Cu 2dxy 0.003192 -0.024395 0.013951 -0.031748 0.067394 -0.025393 1Cu 3dz2 0.142471 0.076186 0.158969 0.154920 0.164803 0.249581 1Cu 3dxz 0.131421 -0.051219 -0.017159 -0.264003 -0.165232 0.089514 1Cu 3dyz -0.110414 -0.093619 -0.005862 -0.049593 0.069603 -0.159085 1Cu 3dx2y2 -0.145425 0.044171 0.017037 -0.170214 0.092795 0.225046 1Cu 3dxy -0.054443 0.165341 -0.055491 0.168474 -0.328710 0.134069 1Cu 4pz 0.207595 -0.586960 -0.900598 -0.491113 -0.130060 -0.116701 1Cu 4px -0.835893 0.022047 -0.252883 0.020128 -0.251587 0.720620 1Cu 4py 0.046653 1.123317 -0.484149 -0.035986 -0.433039 0.320899 1Cu 4dz2 -1.158053 -0.352487 0.266930 -0.924576 -0.523351 -0.429836 1Cu 4dxz -0.513377 1.205393 -0.690942 0.521964 1.291540 0.143542 1Cu 4dyz -0.250479 0.088150 -0.315680 0.254172 -0.304677 0.529106 1Cu 4dx2y2 0.897596 -0.691218 -0.838748 1.480740 -0.843787 -2.056859 1Cu 4dxy 0.679130 0.410292 0.788353 -0.205338 0.999357 -1.429372 1Cu 1f0 -0.000487 0.000365 -0.000760 0.001334 0.000425 0.000396 1Cu 1f+1 -0.000614 -0.000016 0.000535 0.001963 0.001719 -0.000933 1Cu 1f-1 0.001861 0.000046 -0.000900 -0.000130 0.000045 0.000553 1Cu 1f+2 0.002435 -0.000484 0.000183 0.000094 -0.001570 -0.000629 1Cu 1f-2 -0.002000 0.000538 0.001505 -0.001356 -0.000087 -0.001586 1Cu 1f+3 0.001524 -0.000898 -0.000312 0.001963 -0.000998 -0.001520 1Cu 1f-3 0.002861 -0.000376 -0.000225 -0.001759 0.002669 0.001476 2C 1s 0.001596 -0.000809 0.000912 -0.000430 0.000916 -0.000235 2C 2s 0.007053 -0.003121 0.004069 -0.002137 -0.000888 -0.001157 2C 3s -0.111958 0.030047 -0.055661 0.062417 0.146339 0.007837 2C 4s 0.528652 -0.145615 0.326552 -0.463154 -0.815359 -0.060888 2C 5s -3.890280 1.143395 -0.267577 1.346852 1.941754 -1.272099 2C 1pz -0.038106 -0.003827 -0.012715 -0.000064 0.029486 0.019996 2C 1px 0.001720 0.046446 0.044729 0.009492 0.006287 -0.020872 2C 1py -0.025360 0.013000 -0.006541 0.000150 0.045847 -0.041970 2C 2pz 0.109661 -0.185699 0.036531 -0.156399 -0.348440 -0.079231 2C 2px 0.102449 0.311514 0.193992 0.002414 -0.163725 -0.159194 2C 2py 0.055203 0.096511 0.040156 -0.090655 -0.022785 -0.153073 2C 3pz -0.819996 0.028645 0.174900 0.022194 0.038814 -0.355938 2C 3px 0.031868 0.380305 -0.045297 -0.051995 -0.438289 0.018519 2C 3py -1.081169 0.537260 -0.101100 0.365258 0.688612 -0.044960 2C 1dz2 0.002667 0.002517 -0.000571 -0.001588 -0.004635 0.000252 2C 1dxz -0.000467 -0.004019 0.004324 -0.001715 -0.003550 0.001273 2C 1dyz -0.002028 -0.001297 0.000212 -0.001084 -0.001099 -0.002221 2C 1dx2y2 -0.000022 -0.001825 -0.000872 0.000802 0.004529 0.002230 2C 1dxy -0.000754 0.001746 0.004436 -0.000200 0.002751 -0.000078 2C 2dz2 -0.047896 -0.041609 0.076130 -0.086322 0.031748 -0.207142 2C 2dxz -0.064179 0.042722 -0.309418 0.003133 0.081440 -0.069887 2C 2dyz 0.104710 0.055186 0.144425 0.009936 -0.195166 -0.053525 2C 2dx2y2 0.106750 0.096718 0.070544 -0.094348 -0.142728 -0.019748 2C 2dxy 0.094964 -0.273578 -0.339211 -0.090173 -0.153721 0.161460 2C 1f0 -0.005770 0.005989 0.015428 -0.003085 0.000757 -0.013764 2C 1f+1 0.001903 -0.005957 -0.015372 -0.004814 -0.006837 0.003526 2C 1f-1 0.001890 -0.004769 -0.002182 -0.004971 -0.008891 -0.002816 2C 1f+2 -0.008708 -0.004094 -0.011988 -0.000487 0.010299 -0.004661 2C 1f-2 0.001136 0.005063 -0.008927 -0.003182 -0.005872 -0.000093 2C 1f+3 -0.000141 0.004478 0.002630 0.001467 0.000363 -0.007373 2C 1f-3 0.005555 0.000911 0.008946 -0.000093 -0.006864 0.008413 3C 1s 0.003690 -0.002117 -0.000874 0.000898 -0.000098 -0.003675 3C 2s 0.014097 -0.006783 -0.001274 -0.000691 0.000254 -0.010104 3C 3s -0.135889 0.056193 -0.018165 0.134851 -0.052608 0.054619 3C 4s 0.641449 -0.275801 0.070212 -0.725043 0.417189 -0.127074 3C 5s -1.195531 0.979714 -1.408071 1.464055 -0.524320 1.601173 3C 1pz -0.023983 -0.005570 0.013833 0.032599 0.006208 0.048273 3C 1px -0.002404 0.046802 -0.051504 0.028563 0.005426 0.005239 3C 1py 0.021448 0.007896 0.019195 -0.026797 -0.005928 0.011087 3C 2pz -0.064468 -0.097043 0.133685 -0.031690 0.078989 0.137820 3C 2px 0.068506 0.128697 -0.357402 0.039346 0.080519 -0.075008 3C 2py -0.266045 0.106515 -0.038389 0.374622 -0.161483 0.081138 3C 3pz -0.862872 0.286436 -0.106944 0.605527 -0.123219 0.418689 3C 3px -0.269196 -0.039339 -0.548912 0.561419 -0.169417 0.029823 3C 3py -0.294166 -0.130533 0.278915 0.253329 -0.073212 -0.392801 3C 1dz2 -0.001410 -0.001334 0.002123 -0.000818 0.000022 0.001571 3C 1dxz 0.003326 0.003707 -0.001323 -0.004129 0.000113 0.000476 3C 1dyz 0.000485 0.001770 0.001525 -0.001416 -0.001112 -0.001780 3C 1dx2y2 -0.002917 0.003971 0.002066 0.005590 -0.000857 0.001405 3C 1dxy -0.001404 -0.002539 -0.004208 0.003350 -0.001409 0.001442 3C 2dz2 -0.009679 0.198483 -0.191897 0.157967 -0.055464 -0.134781 3C 2dxz -0.145154 -0.284387 0.208685 0.077799 -0.084956 0.128281 3C 2dyz -0.201209 -0.051366 0.037885 0.234542 -0.054007 0.246979 3C 2dx2y2 0.055872 -0.263957 0.074292 -0.093784 -0.035503 -0.151779 3C 2dxy -0.054721 0.214751 0.073500 -0.017602 0.030755 -0.007289 3C 1f0 -0.001105 -0.009285 0.004725 0.002380 -0.003422 -0.001906 3C 1f+1 0.002200 0.004492 -0.005143 -0.005707 0.002957 -0.014025 3C 1f-1 -0.002281 0.003277 -0.002295 0.004400 0.003921 0.012740 3C 1f+2 0.000970 -0.007726 -0.001631 0.008449 -0.004520 -0.002929 3C 1f-2 -0.002328 0.007585 0.006181 0.006956 -0.002776 0.013310 3C 1f+3 -0.005190 -0.020611 0.009274 -0.007305 0.002615 0.004996 3C 1f-3 -0.005732 -0.013189 0.001283 0.006349 -0.005029 0.002237 4C 1s -0.000472 -0.001074 0.003863 -0.001400 0.009438 -0.011156 4C 2s -0.003049 -0.001999 0.008422 -0.002410 0.024653 -0.025411 4C 3s 0.190838 -0.057528 0.074339 -0.002527 -0.199001 -0.034872 4C 4s -1.317617 0.540124 -0.868970 -0.238495 0.165094 0.944575 4C 5s 2.174751 -0.620337 -0.151896 -0.663487 1.325254 0.576760 4C 1pz 0.051326 -0.010846 -0.031557 0.001133 -0.034972 0.061388 4C 1px -0.000180 0.009831 0.085581 -0.009928 0.008325 0.000539 4C 1py 0.001053 0.012008 0.003762 0.030763 -0.038759 0.020763 4C 2pz -0.026990 -0.223415 -0.225666 -0.212779 -0.346542 0.323776 4C 2px 0.285492 0.800259 0.295707 -0.048279 0.027882 -0.428513 4C 2py 0.030645 0.155287 -0.064661 0.051015 -0.162056 -0.152577 4C 3pz -2.297882 0.732063 -0.096944 -0.008734 1.393052 -0.600917 4C 3px -0.717100 -0.100804 2.071610 -0.146904 1.236781 -0.971193 4C 3py -0.782883 -0.051088 0.910097 0.164930 0.744701 -0.941789 4C 1dz2 -0.001310 -0.003506 -0.003241 0.008076 -0.005671 0.012976 4C 1dxz 0.004136 0.011937 0.019481 0.006472 0.003443 -0.009036 4C 1dyz -0.006715 0.002626 -0.001943 -0.010390 -0.006740 -0.009612 4C 1dx2y2 0.002850 0.006810 0.001358 0.007861 -0.002135 0.011875 4C 1dxy 0.000455 0.002000 0.000505 -0.000038 -0.001766 -0.001731 4C 2dz2 -0.165245 -0.186379 0.063984 -0.000595 0.101217 0.010031 4C 2dxz 0.104301 0.256503 -0.077427 0.029637 -0.047787 -0.198495 4C 2dyz -0.013551 0.022260 0.028773 0.146899 0.186494 0.056183 4C 2dx2y2 -0.173438 0.083325 -0.075334 -0.091175 -0.011619 -0.063820 4C 2dxy 0.014247 0.166078 -0.219641 -0.029561 0.066206 0.030915 4C 1f0 0.010574 0.000433 0.002423 -0.000324 -0.007766 0.000888 4C 1f+1 0.015744 -0.004838 0.015761 0.005315 -0.012852 -0.009039 4C 1f-1 0.006409 -0.014475 0.006193 -0.002426 -0.011434 -0.002222 4C 1f+2 -0.020701 -0.010217 -0.001676 -0.001221 0.010834 0.016006 4C 1f-2 0.005447 0.013395 0.003268 -0.006594 -0.002398 -0.007708 4C 1f+3 -0.003086 -0.009166 0.008405 0.004948 0.000864 0.008900 4C 1f-3 0.002640 -0.021017 0.012389 -0.003903 -0.005692 -0.004756 5C 1s 0.010468 -0.003035 -0.003873 0.011422 -0.000217 -0.000960 5C 2s 0.022721 -0.006292 -0.009237 0.029701 -0.002175 -0.002001 5C 3s 0.272122 -0.084799 0.064921 -0.226201 0.012398 -0.032371 5C 4s -3.102312 0.833374 -0.210527 0.260418 0.409235 0.228621 5C 5s -0.603472 -0.474003 0.206494 1.527186 0.627501 -1.571532 5C 1pz -0.024737 -0.004888 0.029948 -0.048700 -0.041632 0.045380 5C 1px -0.024806 0.082863 -0.009386 -0.029918 0.023947 -0.038892 5C 1py 0.005020 0.011246 -0.038166 0.032237 -0.012733 -0.022877 5C 2pz -0.240806 -0.020944 0.340712 -0.145664 -0.102493 0.069649 5C 2px -0.237796 0.339939 -0.834627 -0.175550 0.232441 0.012351 5C 2py 0.427899 -0.024538 -0.189316 0.269849 -0.217736 0.128886 5C 3pz 0.852631 -0.981648 -0.713406 0.696425 -0.256160 0.008833 5C 3px 0.700461 2.112262 -0.237287 -0.687303 0.663413 0.567187 5C 3py 0.065335 0.308229 1.331932 -1.790886 -0.388885 -0.642309 5C 1dz2 0.017259 0.000375 0.000930 0.003110 0.005971 0.013005 5C 1dxz 0.009525 0.000781 0.000054 -0.002424 0.005435 0.013136 5C 1dyz 0.010095 0.000648 -0.003918 0.005886 -0.009490 -0.007077 5C 1dx2y2 -0.009559 0.012698 -0.002054 -0.001572 0.007756 0.006397 5C 1dxy -0.004967 -0.015261 0.014901 0.006194 -0.003790 -0.001601 5C 2dz2 0.218086 -0.027995 0.086933 -0.069231 -0.081526 -0.174481 5C 2dxz 0.105622 -0.227274 -0.061625 0.040158 -0.128496 -0.015505 5C 2dyz 0.068061 -0.069751 -0.100313 -0.152049 0.133309 0.083607 5C 2dx2y2 -0.309685 -0.086274 -0.201419 0.005130 0.089778 -0.028668 5C 2dxy -0.092431 0.124252 0.294108 -0.114873 0.030467 0.033425 5C 1f0 0.004409 -0.006990 -0.011652 0.003324 0.002624 0.002938 5C 1f+1 0.024736 0.001619 0.015126 -0.007522 -0.000305 0.005319 5C 1f-1 -0.001908 0.000989 -0.010653 0.000520 0.004843 -0.003269 5C 1f+2 -0.009849 0.008731 0.001303 0.006161 -0.006847 -0.003717 5C 1f-2 -0.026222 0.012630 0.018955 0.010491 -0.000289 0.001431 5C 1f+3 0.035327 -0.002476 0.014474 -0.014614 -0.001038 -0.009257 5C 1f-3 -0.032516 0.016089 -0.006306 0.011679 0.007421 0.007281 6C 1s 0.010439 -0.002926 -0.001649 -0.011762 0.000437 -0.001669 6C 2s 0.022646 -0.006047 -0.003845 -0.030489 0.002639 -0.003602 6C 3s 0.270459 -0.093924 0.039450 0.234318 -0.012528 -0.016979 6C 4s -3.079020 0.921441 -0.221277 -0.296955 -0.401138 0.125206 6C 5s -0.594597 -0.375713 0.371464 -1.404642 -0.356165 -1.702546 6C 1pz 0.024681 0.007072 -0.021203 -0.047897 -0.035446 -0.055906 6C 1px 0.025408 -0.083021 0.012697 -0.034558 0.017384 0.041854 6C 1py -0.004990 -0.011633 0.032794 0.034288 -0.015555 0.022942 6C 2pz 0.238231 0.017708 -0.308103 -0.174034 -0.104428 -0.099258 6C 2px 0.233924 -0.356750 0.845509 -0.081134 0.246239 0.032206 6C 2py -0.421813 0.039277 0.156580 0.296384 -0.189535 -0.135793 6C 3pz -0.858668 0.983719 0.571201 0.832300 -0.249430 0.023116 6C 3px -0.685781 -2.104612 0.215505 -0.655183 0.629104 -0.450026 6C 3py -0.059477 -0.240620 -1.009139 -2.024995 -0.417661 0.383525 6C 1dz2 0.017278 0.000251 0.002194 -0.003882 -0.007512 0.012289 6C 1dxz 0.009412 0.000780 0.000810 0.001636 -0.007024 0.012397 6C 1dyz 0.009874 0.000057 -0.003822 -0.005792 0.010196 -0.006283 6C 1dx2y2 -0.009453 0.012902 -0.002240 0.000999 -0.008111 0.005300 6C 1dxy -0.005055 -0.015305 0.014948 -0.004347 0.003836 -0.000938 6C 2dz2 0.213411 -0.039280 0.079655 0.089502 0.105328 -0.155531 6C 2dxz 0.107668 -0.235046 -0.059997 -0.048483 0.112634 0.003172 6C 2dyz 0.069057 -0.063518 -0.103583 0.134814 -0.148887 0.074316 6C 2dx2y2 -0.305093 -0.071579 -0.190297 -0.033927 -0.089094 -0.046941 6C 2dxy -0.088459 0.125932 0.289838 0.150222 -0.022630 0.043293 6C 1f0 -0.004272 0.006932 0.010996 0.004831 0.003607 -0.002214 6C 1f+1 -0.024626 -0.000777 -0.015000 -0.009167 0.000145 -0.006344 6C 1f-1 0.001791 -0.001266 0.010410 0.001478 0.004786 0.004133 6C 1f+2 0.009790 -0.008532 -0.001494 0.005587 -0.007462 0.003482 6C 1f-2 0.026224 -0.013071 -0.019772 0.008050 -0.001441 -0.000839 6C 1f+3 -0.035057 0.003634 -0.012976 -0.017230 -0.002468 0.007986 6C 1f-3 0.032206 -0.017095 0.004617 0.012673 0.007479 -0.005067 7C 1s -0.000329 -0.001018 0.004345 0.002796 -0.008016 -0.011657 7C 2s -0.002698 -0.001730 0.009986 0.005602 -0.021383 -0.026966 7C 3s 0.190019 -0.063404 0.051615 0.008188 0.207160 -0.009940 7C 4s -1.323804 0.545410 -0.824398 0.098170 -0.333119 0.907392 7C 5s 2.146864 -0.661004 0.092714 0.631661 -1.455648 0.374685 7C 1pz -0.050926 0.009894 0.034546 0.011420 -0.024716 -0.062544 7C 1px -0.001379 -0.012351 -0.080463 -0.023734 -0.000013 -0.002407 7C 1py -0.000688 -0.011280 -0.003153 0.031181 -0.038098 -0.022925 7C 2pz 0.031163 0.240828 0.260167 -0.152210 -0.259667 -0.374874 7C 2px -0.288353 -0.803936 -0.253849 -0.137269 -0.121131 0.403572 7C 2py -0.030419 -0.154384 0.069612 0.040790 -0.189823 0.134193 7C 3pz 2.266499 -0.776215 0.072061 -0.104541 1.418773 0.762430 7C 3px 0.739982 -0.007418 -1.960648 -0.531347 0.947306 1.023581 7C 3py 0.781683 0.034847 -0.826628 -0.062334 0.637497 0.991513 7C 1dz2 -0.001388 -0.003741 -0.001748 -0.009540 0.003048 0.012852 7C 1dxz 0.004170 0.012269 0.019559 -0.002959 -0.000225 -0.009188 7C 1dyz -0.006603 0.002273 -0.004297 0.010765 0.007732 -0.007693 7C 1dx2y2 0.002749 0.006826 0.003026 -0.008185 0.000868 0.011264 7C 1dxy 0.000324 0.002088 0.000078 0.000387 0.002679 -0.001138 7C 2dz2 -0.167085 -0.182761 0.068654 0.005654 -0.104341 -0.002858 7C 2dxz 0.104983 0.252756 -0.073929 -0.027059 0.088419 -0.191825 7C 2dyz 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0.243829 -1.012029 33O 1dz2 0.001674 0.000050 -0.003216 -0.002228 -0.000952 -0.000210 33O 1dxz 0.002136 0.005373 0.008299 0.001261 -0.000591 -0.006779 33O 1dyz 0.000542 0.000884 -0.001118 -0.000336 -0.002047 0.001529 33O 1dx2y2 -0.002684 -0.005511 -0.002016 0.001287 0.000994 0.005517 33O 1dxy 0.001310 -0.002474 0.006151 -0.002039 0.000761 -0.005467 33O 2dz2 0.002792 0.022176 0.020945 0.001486 0.035978 -0.027533 33O 2dxz -0.066650 -0.025472 0.010510 -0.000051 -0.010390 0.007057 33O 2dyz 0.023423 -0.020457 0.031155 -0.001346 0.007539 0.003601 33O 2dx2y2 0.018225 0.042529 0.008746 -0.013575 0.014261 -0.045715 33O 2dxy -0.008772 -0.013776 0.009795 0.005018 -0.019878 -0.012682 33O 1f0 -0.001960 -0.000292 0.000835 -0.000562 -0.002035 0.000562 33O 1f+1 -0.001065 -0.000337 0.000476 -0.000257 -0.001114 0.002681 33O 1f-1 0.000249 -0.000412 0.002611 -0.000411 0.000447 -0.000394 33O 1f+2 0.003072 0.002611 0.000264 -0.000147 0.002114 -0.000385 33O 1f-2 -0.000753 -0.000659 -0.000886 0.001133 0.001509 0.000530 33O 1f+3 0.001631 0.001041 0.001865 0.000300 0.002005 -0.000774 33O 1f-3 -0.002068 0.000091 -0.001250 0.000719 -0.000749 -0.000622 34O 1s 0.004868 -0.003843 -0.003922 0.009280 -0.002216 -0.000710 34O 2s 0.012333 -0.008848 -0.008016 0.020419 -0.005127 -0.001686 34O 3s -0.042491 0.002930 -0.024600 0.001437 0.000264 0.004600 34O 4s -0.030756 0.240670 0.209325 -0.369934 0.049705 -0.011576 34O 5s 1.428721 -1.651109 0.992758 1.287401 0.594165 -0.321067 34O 1pz -0.033095 -0.013323 0.024225 -0.026435 -0.059731 -0.015123 34O 1px -0.064136 -0.030640 -0.034537 -0.004910 -0.042529 -0.011022 34O 1py -0.025567 -0.054189 0.031502 0.043592 -0.048709 -0.039234 34O 2pz -0.152342 0.044478 0.096660 -0.060430 -0.128494 -0.064663 34O 2px 0.038508 -0.072673 0.072846 0.111798 -0.048059 -0.055887 34O 2py -0.104858 -0.245394 0.013853 0.045215 -0.135273 -0.102959 34O 3pz 0.669908 -0.697970 -0.370131 -0.036138 0.537384 0.443831 34O 3px 1.569785 -0.702369 1.319805 -0.284132 0.920976 0.292920 34O 3py -0.276026 1.476574 0.006131 0.239432 0.239821 0.463622 34O 1dz2 0.006777 -0.004057 0.004979 -0.000750 0.003646 0.003019 34O 1dxz -0.000569 0.005112 0.002187 -0.000361 -0.002294 -0.001187 34O 1dyz -0.002094 0.003008 -0.000106 0.001326 -0.000719 0.001511 34O 1dx2y2 -0.010787 0.005893 -0.007556 0.002321 -0.004869 -0.002308 34O 1dxy 0.004794 -0.005446 -0.000552 0.000458 0.000266 -0.001218 34O 2dz2 -0.028843 0.021542 -0.068856 -0.017875 -0.027802 -0.031574 34O 2dxz -0.002578 -0.004331 -0.012473 0.016053 0.002789 -0.016192 34O 2dyz -0.021679 0.035196 0.022572 0.007257 -0.004019 0.025660 34O 2dx2y2 0.061509 0.011184 0.040004 0.013721 0.011411 -0.029651 34O 2dxy -0.026215 0.016330 -0.026968 -0.032111 -0.001201 0.001611 34O 1f0 0.000167 0.002333 0.000966 -0.000204 -0.000207 0.002487 34O 1f+1 -0.002195 0.002853 -0.002763 -0.002170 -0.000646 0.000896 34O 1f-1 0.000010 -0.000136 0.000350 -0.000387 0.000655 -0.001410 34O 1f+2 -0.001083 0.000564 -0.000303 -0.002136 0.000957 -0.001482 34O 1f-2 -0.000159 0.001639 0.000398 0.001447 -0.000681 0.000099 34O 1f+3 -0.002682 -0.000077 -0.003125 -0.002844 -0.000274 0.000004 34O 1f-3 0.002687 0.000282 0.001176 0.000398 0.000122 -0.000354 35O 1s 0.001791 0.002249 0.001765 0.002853 0.011618 0.003611 35O 2s 0.002949 0.004170 0.004939 0.006043 0.025297 0.008135 35O 3s 0.016692 0.027799 -0.029082 0.006864 0.011426 -0.000256 35O 4s -0.181635 -0.170871 0.168938 -0.133978 -0.523066 -0.154045 35O 5s 0.999808 -0.960080 -0.828107 0.007743 1.592163 0.880496 35O 1pz -0.035372 0.028499 0.057514 -0.047481 -0.063493 -0.055498 35O 1px 0.025619 0.045611 -0.029794 0.001028 0.047753 -0.026657 35O 1py -0.017188 -0.008791 -0.044066 0.052222 -0.026664 0.042031 35O 2pz -0.064340 0.026130 0.233236 -0.107458 -0.165538 -0.152924 35O 2px 0.068579 -0.033534 0.019793 0.002586 0.165165 -0.041554 35O 2py -0.049465 -0.113099 -0.024401 0.116666 -0.061801 0.169659 35O 3pz 0.103838 0.036129 -0.953866 0.139840 0.501580 0.519100 35O 3px -0.084740 -1.209589 0.116557 -0.357425 -0.507848 0.635926 35O 3py 0.251442 -0.364414 -0.207160 -0.625150 0.129149 -0.500636 35O 1dz2 -0.000168 -0.004383 -0.000478 -0.000682 -0.001931 0.001822 35O 1dxz 0.000029 -0.000611 0.003235 -0.000359 -0.002980 0.001060 35O 1dyz 0.000894 -0.000933 -0.000120 -0.001313 -0.002354 -0.000372 35O 1dx2y2 0.003180 0.006020 -0.002090 0.000211 0.001938 -0.000682 35O 1dxy -0.001080 0.005806 0.001732 0.002003 0.001074 0.000030 35O 2dz2 -0.022049 0.006067 -0.056062 -0.008610 -0.000937 -0.020691 35O 2dxz 0.002883 -0.023893 -0.009994 0.002312 0.025202 0.013077 35O 2dyz 0.033457 0.012995 -0.008991 -0.005680 0.009812 0.007603 35O 2dx2y2 -0.005690 -0.055247 -0.005928 -0.007228 -0.000649 -0.008921 35O 2dxy 0.017171 -0.052915 0.005842 -0.012940 0.017141 0.014724 35O 1f0 0.000811 0.000449 -0.000096 -0.000598 0.000259 0.001527 35O 1f+1 -0.001307 0.001921 -0.000975 -0.000635 -0.002719 -0.000708 35O 1f-1 0.000573 0.001126 -0.002237 0.000824 0.001637 -0.000332 35O 1f+2 -0.000153 -0.000502 0.001391 0.000003 0.000024 -0.000016 35O 1f-2 -0.000875 -0.000098 -0.000192 -0.000318 -0.000435 0.000017 35O 1f+3 0.001377 0.001270 0.000034 -0.000282 -0.001490 0.001291 35O 1f-3 -0.001208 0.003222 -0.000005 0.000721 -0.001989 -0.003230 228 229 230 231 232 233 0.78176 0.78768 0.78879 0.79654 0.81338 0.81458 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.002713 -0.000257 0.000514 0.000656 -0.000020 -0.001473 0Cu 2s 0.019918 0.000216 -0.001061 -0.005776 -0.000625 0.005511 0Cu 3s -0.002261 -0.003066 0.005053 -0.001091 -0.001336 -0.010293 0Cu 4s -0.180884 0.003355 0.000655 0.056148 0.008205 -0.032583 0Cu 5s 1.192075 -0.059037 -0.108461 -0.369693 0.012822 0.417798 0Cu 6s 0.298869 -0.007865 -0.013745 -0.060301 0.075918 -0.348914 0Cu 1pz -0.003908 -0.001104 -0.001629 -0.004859 -0.001268 0.001183 0Cu 1px 0.017909 0.001638 -0.001438 -0.009878 -0.000761 -0.001683 0Cu 1py -0.004325 0.000365 0.000836 0.001066 0.001276 0.007441 0Cu 2pz 0.012875 0.003032 0.004656 0.014363 0.003577 -0.004308 0Cu 2px -0.052954 -0.004702 0.004304 0.029570 0.002142 0.004170 0Cu 2py 0.012316 -0.001064 -0.002503 -0.003582 -0.003993 -0.020720 0Cu 3pz -0.014378 0.004778 0.003427 0.004859 0.003626 0.008305 0Cu 3px -0.011525 -0.002521 0.000937 0.002342 0.001811 0.010654 0Cu 3py 0.008645 -0.000336 -0.000865 0.005008 0.002885 -0.025558 0Cu 1dz2 -0.064478 -0.036658 -0.043647 -0.001014 0.044896 -0.002239 0Cu 1dxz -0.008818 -0.027590 -0.022912 -0.011682 0.034337 0.011082 0Cu 1dyz 0.037758 0.022956 0.028059 0.001719 -0.013885 -0.011087 0Cu 1dx2y2 -0.031630 -0.029482 -0.040169 -0.003135 0.062608 -0.009710 0Cu 1dxy -0.022743 -0.004263 -0.002428 -0.004674 -0.029417 0.040729 0Cu 2dz2 -0.050712 -0.037351 -0.045575 0.007593 0.045618 0.001444 0Cu 2dxz 0.003371 -0.027149 -0.023395 -0.017155 0.031467 0.014838 0Cu 2dyz 0.042487 0.021286 0.029885 0.028181 0.000244 -0.005553 0Cu 2dx2y2 -0.024817 -0.030787 -0.037869 -0.001791 0.058700 -0.015229 0Cu 2dxy -0.018042 -0.004217 -0.000919 0.002377 -0.023172 0.054801 0Cu 3dz2 0.220731 0.174534 0.207271 -0.151610 -0.237155 -0.039489 0Cu 3dxz -0.012023 0.128698 0.112496 0.093724 -0.140844 -0.062171 0Cu 3dyz -0.292930 -0.075087 -0.140274 -0.383370 -0.079480 -0.041417 0Cu 3dx2y2 0.044385 0.146979 0.166972 -0.010250 -0.277088 0.078228 0Cu 3dxy 0.043279 0.027116 -0.004098 -0.099741 0.087864 -0.346245 0Cu 4pz 0.274033 -0.247043 -0.135187 -0.268076 -0.101380 -0.013846 0Cu 4px 0.708990 0.039206 -0.053742 -0.297186 -0.001622 -0.265198 0Cu 4py -0.056614 -0.003749 0.099075 -0.168180 -0.307430 0.895157 0Cu 4dz2 -0.232965 -0.293167 -0.152579 -1.000268 -0.305795 0.020910 0Cu 4dxz 1.375401 0.078932 0.007681 -0.095719 -0.173696 -0.371710 0Cu 4dyz 0.049888 -0.810246 -1.337447 -3.027064 0.032879 -0.260143 0Cu 4dx2y2 -1.876210 0.068288 0.008560 0.699632 -0.378294 -0.172698 0Cu 4dxy -1.633446 -0.371002 -0.428675 -0.667127 -0.116960 0.675936 0Cu 1f0 -0.000562 0.000438 0.000524 -0.001351 0.000967 0.001008 0Cu 1f+1 -0.000327 -0.000553 -0.000673 0.000550 -0.000205 0.000795 0Cu 1f-1 0.000045 0.000146 0.000457 -0.001266 0.000666 0.000709 0Cu 1f+2 0.000359 0.000124 0.000435 -0.000745 0.000553 0.000529 0Cu 1f-2 0.001199 -0.000477 -0.000953 0.002166 -0.002039 -0.000258 0Cu 1f+3 0.001040 0.000134 0.000403 -0.001073 0.000340 0.000441 0Cu 1f-3 -0.000125 0.000288 0.001011 -0.001157 0.000211 -0.000245 1Cu 1s 0.002559 -0.000510 0.000511 -0.000623 -0.000870 0.001088 1Cu 2s -0.019615 0.001773 -0.001639 0.005684 0.003076 -0.004347 1Cu 3s 0.000699 -0.003790 0.004030 0.001374 -0.006382 0.007130 1Cu 4s 0.180128 -0.009577 0.007677 -0.055685 -0.016823 0.027106 1Cu 5s -1.169056 0.035839 -0.132859 0.327691 0.272948 -0.297979 1Cu 6s -0.304065 -0.000579 -0.037169 0.058874 -0.072398 0.347517 1Cu 1pz -0.003804 0.002099 0.002031 -0.003826 0.001782 0.001836 1Cu 1px 0.017753 -0.001788 0.002979 -0.009832 0.000800 -0.001430 1Cu 1py -0.004462 -0.000123 -0.001150 0.000926 -0.004586 0.005663 1Cu 2pz 0.012568 -0.006156 -0.005770 0.011285 -0.004592 -0.006027 1Cu 2px -0.052419 0.005122 -0.008844 0.029319 -0.001808 0.003555 1Cu 2py 0.012561 0.000418 0.003401 -0.003093 0.013179 -0.015394 1Cu 3pz -0.014488 -0.003198 -0.004555 0.003416 -0.010119 0.005054 1Cu 3px -0.011760 0.003009 -0.001921 0.003174 -0.007187 0.008776 1Cu 3py 0.010059 -0.000767 0.001354 0.004312 0.008539 -0.024305 1Cu 1dz2 0.059384 -0.043888 -0.043036 -0.015097 0.038902 0.021229 1Cu 1dxz 0.004865 -0.028950 -0.024362 0.003672 0.029077 0.001309 1Cu 1dyz -0.034855 0.027943 0.028821 0.005960 -0.016332 0.004510 1Cu 1dx2y2 0.027660 -0.033169 -0.041073 -0.008658 0.046983 0.034253 1Cu 1dxy 0.021708 -0.005905 -0.001018 0.001995 -0.008796 -0.049596 1Cu 2dz2 0.045988 -0.041026 -0.043829 -0.023342 0.042626 0.018337 1Cu 2dxz -0.007101 -0.027878 -0.025670 0.008684 0.027593 -0.003324 1Cu 2dyz -0.039502 0.032827 0.034235 -0.018373 -0.002785 0.005515 1Cu 2dx2y2 0.020418 -0.033402 -0.038812 -0.009802 0.041123 0.037470 1Cu 2dxy 0.017179 -0.003554 0.001601 -0.003968 0.002905 -0.059636 1Cu 3dz2 -0.196870 0.164564 0.183467 0.217493 -0.234931 -0.065110 1Cu 3dxz 0.029403 0.132700 0.124522 -0.049640 -0.112427 0.014970 1Cu 3dyz 0.275896 -0.194170 -0.190237 0.324587 -0.078378 0.001409 1Cu 3dx2y2 -0.024910 0.145272 0.167153 0.061628 -0.189213 -0.183214 1Cu 3dxy -0.039479 -0.002041 -0.028882 0.101387 -0.069925 0.343539 1Cu 4pz 0.286314 0.236645 0.167018 -0.169521 0.204460 0.067336 1Cu 4px 0.706122 -0.061050 0.114154 -0.302891 0.132440 -0.230826 1Cu 4py -0.077276 0.023861 -0.101763 -0.150237 -0.126810 0.895603 1Cu 4dz2 0.158052 -0.513809 -0.267630 0.890804 -0.242101 -0.244614 1Cu 4dxz -1.347575 0.236740 -0.051017 0.108450 -0.367274 0.260645 1Cu 4dyz -0.240531 -1.342666 -1.676550 2.637314 -0.112823 0.080525 1Cu 4dx2y2 1.841807 -0.025144 0.150243 -0.663727 -0.487640 -0.030577 1Cu 4dxy 1.555555 -0.643993 -0.416458 0.512179 0.114664 -0.746515 1Cu 1f0 -0.000521 -0.000090 -0.000366 -0.001486 -0.001338 0.000511 1Cu 1f+1 -0.000315 0.000464 0.000553 0.000658 -0.000259 0.000797 1Cu 1f-1 0.000130 0.000097 -0.000307 -0.001262 -0.000816 0.000418 1Cu 1f+2 0.000366 -0.000041 -0.000353 -0.000775 -0.000791 0.000244 1Cu 1f-2 0.001055 -0.000107 0.000694 0.002252 0.001880 0.000541 1Cu 1f+3 0.000994 -0.000055 -0.000251 -0.001138 -0.000492 0.000266 1Cu 1f-3 -0.000019 0.000020 -0.000823 -0.001287 -0.000144 -0.000241 2C 1s -0.001844 -0.003725 -0.003667 0.001667 -0.001642 -0.004610 2C 2s -0.005850 -0.009544 -0.009675 0.004418 -0.004750 -0.011823 2C 3s 0.019870 0.016110 0.018320 0.014258 0.000332 -0.048018 2C 4s -0.037568 -0.019075 0.149936 -0.131051 0.261438 0.689890 2C 5s 2.290904 6.650371 6.229894 -1.424189 1.707759 3.307739 2C 1pz 0.019752 0.044146 0.039377 -0.004817 0.038325 0.029436 2C 1px -0.000343 -0.001437 -0.007083 0.020399 -0.023126 -0.023702 2C 1py 0.022601 0.012087 0.056180 -0.005744 0.014124 0.046672 2C 2pz 0.042378 0.192846 0.151635 -0.050612 0.130658 0.311103 2C 2px 0.034801 0.006334 -0.087997 -0.066948 -0.191534 -0.173618 2C 2py 0.073736 0.091669 0.389951 -0.103860 0.107139 0.504647 2C 3pz 0.308656 1.065294 1.484582 0.038174 0.553308 1.252759 2C 3px -0.100683 0.172053 0.263003 -1.290466 -0.104741 -0.161810 2C 3py 0.689433 1.674390 0.912077 -0.435249 0.449831 0.152716 2C 1dz2 -0.000713 -0.000193 0.007576 -0.001776 -0.001303 0.004327 2C 1dxz -0.003145 -0.002137 0.003067 0.000852 -0.001815 0.003366 2C 1dyz 0.003402 0.004681 -0.000642 -0.001419 0.003970 0.001988 2C 1dx2y2 0.001118 -0.000537 0.005059 0.000361 -0.001700 0.000472 2C 1dxy -0.001914 0.000941 0.001273 0.000809 0.001342 0.001009 2C 2dz2 -0.039793 -0.221118 0.156881 0.152266 0.122411 0.453782 2C 2dxz -0.010321 0.068472 0.156178 -0.325548 0.130884 0.139479 2C 2dyz 0.016902 0.174717 0.006901 -0.041588 -0.168482 -0.215238 2C 2dx2y2 -0.154572 -0.344313 -0.072541 -0.104687 -0.090691 0.026131 2C 2dxy -0.078823 -0.020835 0.026855 -0.081866 0.173978 0.061213 2C 1f0 0.002329 -0.010900 -0.003546 0.004943 -0.003414 0.005068 2C 1f+1 0.001259 0.004115 0.000565 -0.007017 0.007533 -0.002429 2C 1f-1 0.001969 0.003054 0.007724 -0.002258 0.007728 0.019816 2C 1f+2 -0.001906 -0.008585 -0.002118 -0.002256 0.008741 0.004997 2C 1f-2 0.004382 0.001188 0.002399 -0.011517 0.004779 0.008137 2C 1f+3 0.000931 0.000500 0.002684 -0.000716 -0.005112 -0.001225 2C 1f-3 0.001618 0.004375 -0.002430 0.002605 -0.005229 -0.006725 3C 1s -0.000248 0.002312 0.004838 0.001021 0.001114 0.005976 3C 2s 0.000932 0.006063 0.012499 0.002164 0.004088 0.015338 3C 3s -0.079856 -0.008612 -0.023391 0.007853 -0.032045 0.033792 3C 4s 0.565653 -0.150648 -0.026205 -0.084353 -0.099880 -0.472264 3C 5s -1.306863 -3.539331 -8.311174 -1.077737 -1.310524 -5.295448 3C 1pz -0.025634 -0.040191 -0.033604 0.011165 -0.031334 -0.035181 3C 1px 0.027576 -0.013905 -0.024182 -0.031466 -0.004733 -0.030862 3C 1py 0.017270 0.019802 0.048387 -0.007001 0.030758 0.020426 3C 2pz 0.025915 -0.316953 -0.219271 -0.064211 -0.186917 -0.254616 3C 2px 0.252428 -0.102685 -0.135540 -0.063699 -0.117320 -0.211875 3C 2py -0.153123 0.050666 0.203636 0.037902 -0.059521 0.345594 3C 3pz -0.568810 -0.191870 -1.722513 -0.231055 -0.018841 -1.186278 3C 3px 0.534958 -0.378395 -0.900787 0.858841 -0.361666 -0.686943 3C 3py 0.047916 0.953530 1.436550 0.559184 0.485920 1.080127 3C 1dz2 0.000184 0.007628 0.001699 0.001984 0.001552 -0.001340 3C 1dxz 0.000351 0.003361 -0.000055 0.000867 0.000820 -0.002541 3C 1dyz -0.002234 -0.002911 0.004324 -0.000808 0.001280 0.006116 3C 1dx2y2 -0.005923 0.005472 -0.000386 0.002815 0.000371 0.000248 3C 1dxy 0.002216 0.001512 0.001998 0.000583 0.000750 0.004152 3C 2dz2 -0.055658 0.133829 -0.308872 0.070453 0.209881 -0.245297 3C 2dxz -0.091348 0.033391 -0.269184 0.120925 0.092051 -0.142943 3C 2dyz 0.049675 -0.035177 0.113208 0.117539 -0.156734 0.096638 3C 2dx2y2 0.056776 0.139419 0.083499 0.162102 0.215453 0.130667 3C 2dxy -0.259017 0.067282 0.039113 -0.219041 0.003386 0.049260 3C 1f0 -0.002761 0.003321 0.002836 0.003609 0.003918 0.010371 3C 1f+1 0.000456 0.002150 -0.002902 -0.001251 0.006505 -0.003136 3C 1f-1 0.004419 0.002777 0.009101 0.002172 -0.007091 0.000172 3C 1f+2 -0.000120 0.003407 0.003847 0.004194 0.001246 0.012658 3C 1f-2 -0.008028 0.002021 0.007260 -0.002073 -0.002204 0.006335 3C 1f+3 0.007734 -0.001836 -0.000564 0.006501 -0.002920 -0.003642 3C 1f-3 0.005471 -0.000947 0.000195 0.005501 -0.003183 0.005364 4C 1s 0.003865 0.011247 0.011156 -0.005428 0.012873 0.018945 4C 2s 0.008588 0.025972 0.024565 -0.012585 0.029644 0.043377 4C 3s -0.061212 -0.080564 -0.114026 -0.000258 -0.078681 -0.080826 4C 4s 0.628423 0.301989 0.515614 0.235736 -0.124025 -0.103713 4C 5s -0.533739 -1.051861 0.746649 1.284294 0.552962 -0.893008 4C 1pz -0.004918 -0.034871 -0.030807 -0.026494 -0.048770 -0.094358 4C 1px 0.045061 -0.029967 -0.012439 0.088036 -0.026384 -0.010740 4C 1py -0.034263 -0.010102 -0.052289 0.030109 -0.029601 0.033844 4C 2pz 0.042091 0.067012 0.210280 -0.261952 -0.026805 0.090962 4C 2px 0.203794 -0.138808 -0.072585 0.885540 -0.194083 0.058817 4C 2py 0.057816 0.090051 0.063411 0.191696 -0.147302 0.111321 4C 3pz 1.555868 4.874667 5.189368 -1.949943 2.608267 2.262182 4C 3px 0.091362 0.098043 0.600855 4.527362 0.166537 1.528447 4C 3py 0.341842 2.454232 3.758598 0.576766 1.120596 2.492077 4C 1dz2 0.003392 0.027576 0.007435 -0.014130 0.004088 0.001645 4C 1dxz 0.001338 0.007814 0.001975 0.019587 -0.001096 0.004803 4C 1dyz 0.003481 -0.006687 0.008288 -0.004728 0.006665 0.016202 4C 1dx2y2 0.003332 0.010832 -0.007304 0.005177 -0.010780 -0.011392 4C 1dxy 0.005069 -0.000305 -0.001583 0.014174 -0.002489 0.003570 4C 2dz2 -0.120181 -0.200479 -0.328723 0.061214 0.070154 -0.230900 4C 2dxz 0.056539 -0.093044 -0.267344 0.019912 -0.102543 -0.226094 4C 2dyz -0.064851 -0.033989 0.024137 0.087986 -0.209421 -0.347143 4C 2dx2y2 0.139316 0.012801 0.084588 -0.036708 0.038031 0.060272 4C 2dxy -0.012785 0.021645 0.063023 0.123305 0.123966 -0.011138 4C 1f0 -0.003095 0.005921 -0.007158 -0.004072 0.001845 -0.006984 4C 1f+1 0.000040 0.002712 -0.014125 0.000367 -0.008126 -0.004537 4C 1f-1 -0.001313 0.002850 0.002569 -0.005288 0.000221 0.003186 4C 1f+2 0.006362 0.001298 0.007268 0.002055 0.000115 -0.004198 4C 1f-2 -0.000209 -0.006834 -0.001076 0.009402 -0.000862 0.000057 4C 1f+3 -0.002803 0.007661 0.002374 0.003029 0.002097 0.004401 4C 1f-3 -0.008056 -0.015318 -0.009370 -0.006052 0.002991 0.007031 5C 1s 0.005843 -0.004478 -0.014366 -0.004063 -0.010478 -0.018467 5C 2s 0.013873 -0.009181 -0.032645 -0.009718 -0.023930 -0.042884 5C 3s -0.014039 0.076101 0.097580 0.032141 0.109951 0.065134 5C 4s -0.034857 -0.537306 -0.298194 0.131270 -0.123648 -0.223484 5C 5s -0.309031 -1.165131 1.090883 0.081551 -1.512422 3.274217 5C 1pz 0.009900 0.036941 0.019777 0.023582 0.037544 0.067550 5C 1px -0.044576 0.021139 0.011952 -0.078358 -0.030822 0.019609 5C 1py 0.021667 -0.001853 -0.046512 -0.032492 -0.067831 -0.033663 5C 2pz 0.124465 -0.093438 -0.124024 0.241254 0.074221 -0.127355 5C 2px -0.187196 0.090156 -0.056485 -0.790762 0.047113 0.014491 5C 2py -0.147128 0.232235 0.040343 -0.110143 -0.035972 0.138491 5C 3pz 1.048049 -2.537846 -3.186824 0.280473 -1.772117 -1.308232 5C 3px -3.230802 -1.034066 -2.235433 -3.576937 0.152494 -1.089039 5C 3py -0.121951 3.102093 5.850414 0.002787 2.335629 3.093685 5C 1dz2 0.004619 -0.005207 0.017867 0.001194 -0.011526 0.011574 5C 1dxz -0.003833 -0.004743 0.003498 -0.010568 -0.006987 0.000417 5C 1dyz -0.010363 0.007976 -0.004957 -0.005114 0.009208 0.010812 5C 1dx2y2 -0.006341 0.002696 0.021792 -0.009467 0.002860 0.012299 5C 1dxy 0.005334 0.000456 0.007380 0.018952 -0.000451 0.009618 5C 2dz2 0.003068 -0.108080 -0.102845 0.012724 0.088871 -0.168097 5C 2dxz 0.042796 0.068896 0.018719 -0.040510 0.056904 0.134143 5C 2dyz 0.194378 0.122290 0.011379 -0.029628 -0.005203 -0.295849 5C 2dx2y2 0.135679 -0.310228 -0.276946 -0.132117 -0.127692 -0.142664 5C 2dxy -0.032609 -0.127964 -0.145422 0.031416 -0.055966 -0.225541 5C 1f0 0.001601 0.005708 0.011108 0.000177 0.000580 0.004770 5C 1f+1 -0.000990 0.003911 0.014141 0.002933 0.000701 -0.000697 5C 1f-1 0.000002 0.003478 0.000515 -0.002940 0.002113 -0.000438 5C 1f+2 -0.006011 0.002428 -0.005526 -0.002883 -0.001003 -0.002702 5C 1f-2 -0.007725 -0.008979 -0.002506 0.007531 -0.003266 0.000941 5C 1f+3 -0.002655 0.008222 0.001196 -0.000477 0.007724 -0.011334 5C 1f-3 -0.005774 -0.012932 0.002955 -0.008653 -0.012965 0.006771 6C 1s -0.006105 -0.004122 -0.014934 0.001252 -0.019303 0.011099 6C 2s -0.014290 -0.008395 -0.034019 0.003582 -0.044286 0.026025 6C 3s 0.024015 0.076623 0.101555 -0.006303 0.127877 0.003535 6C 4s -0.059671 -0.512700 -0.296619 -0.263396 -0.166217 0.039673 6C 5s 0.024140 -1.147300 1.149148 -0.088976 0.274929 -3.589018 6C 1pz 0.004666 -0.043540 -0.022991 0.008777 -0.058500 0.040005 6C 1px -0.045282 0.002106 -0.003282 -0.079250 0.020343 0.030508 6C 1py 0.020829 0.004163 0.050547 -0.029190 0.085102 0.000637 6C 2pz 0.130567 0.028435 0.102835 0.277819 -0.004537 -0.124881 6C 2px -0.167451 0.085034 0.139356 -0.796592 -0.028327 0.006205 6C 2py -0.183770 -0.189819 -0.035770 -0.170979 -0.035283 0.107824 6C 3pz 1.340184 2.196309 3.117507 1.223156 2.326589 -0.049145 6C 3px -3.040866 2.143173 2.601650 -2.983294 0.461068 -0.789064 6C 3py -0.476161 -2.934277 -5.803707 -1.291825 -3.669999 1.364402 6C 1dz2 -0.005188 -0.004209 0.018091 0.000595 -0.005877 -0.014861 6C 1dxz 0.003397 -0.007223 0.002355 0.009790 -0.007382 -0.003391 6C 1dyz 0.011226 0.005404 -0.005312 0.006128 0.014545 -0.004862 6C 1dx2y2 0.005808 -0.000435 0.020458 0.012876 0.008607 -0.009398 6C 1dxy -0.005052 0.005070 0.010015 -0.017651 0.004884 -0.008102 6C 2dz2 -0.016165 -0.097357 -0.105836 -0.063651 -0.005239 0.165096 6C 2dxz -0.030943 0.065924 0.027355 0.043232 0.127023 -0.080442 6C 2dyz -0.174572 0.138943 0.001344 0.066163 -0.171415 0.274217 6C 2dx2y2 -0.182424 -0.298707 -0.285656 0.017230 -0.205577 0.027771 6C 2dxy 0.023468 -0.133509 -0.145028 -0.093960 -0.165151 0.161379 6C 1f0 0.000951 -0.006186 -0.011381 -0.003163 -0.001996 0.003010 6C 1f+1 -0.002046 -0.003626 -0.014140 0.000407 0.000245 -0.002360 6C 1f-1 -0.000295 -0.002600 -0.000169 -0.003879 -0.002583 -0.001806 6C 1f+2 -0.006268 -0.000828 0.005984 -0.002187 0.001345 -0.001358 6C 1f-2 -0.006718 0.008657 0.001955 0.009886 0.001286 0.003408 6C 1f+3 -0.004103 -0.007224 -0.000477 -0.001905 -0.001659 -0.014389 6C 1f-3 -0.003385 0.015035 -0.001932 -0.006629 0.008708 0.013085 7C 1s -0.002810 0.010674 0.010485 0.009161 0.017911 -0.011356 7C 2s -0.006143 0.024585 0.023051 0.021009 0.041078 -0.025995 7C 3s 0.048320 -0.082775 -0.113259 -0.033573 -0.104435 0.033469 7C 4s -0.532950 0.391377 0.532951 -0.071787 -0.140004 0.075197 7C 5s 0.507881 -0.948818 0.917366 -1.453770 0.451512 1.368130 7C 1pz -0.000386 0.040985 0.036016 -0.013821 0.083024 -0.059315 7C 1px 0.043298 0.005221 0.000055 0.099016 0.025469 -0.000095 7C 1py -0.034833 0.007809 0.046375 0.036953 0.004969 0.038247 7C 2pz 0.031809 -0.022174 -0.179577 -0.318416 -0.007903 0.081383 7C 2px 0.192254 -0.063590 -0.028388 0.898146 0.139158 0.128081 7C 2py 0.033745 -0.136060 -0.086339 0.153895 0.091042 0.160062 7C 3pz 0.967203 -4.504049 -4.802952 -3.592211 -3.009053 0.603308 7C 3px 0.000312 -1.070761 -1.241173 4.274633 -0.714719 1.246702 7C 3py 0.031621 -2.562083 -3.817517 -0.340684 -1.995857 1.645454 7C 1dz2 -0.000164 0.024466 0.005138 0.020601 0.002191 0.000163 7C 1dxz 0.000004 0.012251 0.004566 -0.017357 0.000087 -0.005094 7C 1dyz -0.004600 -0.006673 0.007868 0.004686 0.012273 -0.011963 7C 1dx2y2 -0.001034 0.011930 -0.006711 -0.003419 -0.015272 0.005187 7C 1dxy -0.004662 0.003560 0.000293 -0.013585 -0.001202 -0.004226 7C 2dz2 0.092570 -0.200262 -0.312109 -0.138132 -0.019137 0.247744 7C 2dxz -0.069344 -0.081707 -0.275241 -0.073743 -0.183219 0.157431 7C 2dyz 0.063042 -0.033163 0.030394 -0.102377 -0.301766 0.219055 7C 2dx2y2 -0.134031 0.025645 0.073964 0.061238 0.059261 -0.018088 7C 2dxy 0.017260 0.025404 0.073092 -0.095212 0.132670 0.075837 7C 1f0 -0.003374 -0.004631 0.007710 -0.004506 0.002163 -0.006317 7C 1f+1 -0.000225 -0.003582 0.014066 0.002351 0.011201 0.000571 7C 1f-1 -0.001308 -0.002164 -0.002148 -0.006120 -0.000734 0.002676 7C 1f+2 0.005586 -0.002496 -0.007725 0.000682 0.001184 -0.004606 7C 1f-2 0.000354 0.005017 0.000034 0.010710 0.000650 0.000067 7C 1f+3 -0.004113 -0.008051 -0.003283 0.001308 -0.003157 0.003069 7C 1f-3 -0.005414 0.016278 0.009174 -0.001149 -0.004957 0.005664 8C 1s 0.000532 0.002352 0.004984 0.000303 0.004075 -0.004234 8C 2s -0.000210 0.006266 0.012776 0.001309 0.011568 -0.010251 8C 3s 0.078809 -0.016079 -0.019817 -0.014764 -0.006880 -0.049625 8C 4s -0.579023 -0.093202 -0.053780 0.068924 -0.374539 0.386747 8C 5s 0.908019 -3.723603 -8.363967 -0.851180 -3.848914 3.457704 8C 1pz -0.021111 0.039726 0.031033 0.025167 0.049709 -0.013805 8C 1px 0.030508 0.015481 0.029225 -0.028016 0.017482 -0.021328 8C 1py 0.016578 -0.019792 -0.046583 -0.015982 -0.038447 0.001617 8C 2pz 0.063400 0.312564 0.222040 0.043952 0.337584 -0.116041 8C 2px 0.271986 0.072026 0.151293 -0.040340 0.216793 -0.115203 8C 2py -0.153980 -0.039660 -0.215561 0.001586 -0.128165 0.323400 8C 3pz -0.569306 0.309842 1.741331 0.039569 0.563668 -0.994712 8C 3px 0.572334 0.098387 0.800573 1.000187 0.632729 -0.395530 8C 3py -0.059072 -1.023827 -1.490267 0.140805 -1.026430 0.588789 8C 1dz2 0.000870 0.007662 0.001791 0.000232 0.001059 0.002603 8C 1dxz 0.000096 0.003378 -0.000081 0.000084 -0.000411 0.002884 8C 1dyz 0.001699 -0.003255 0.004358 0.000564 0.004011 -0.005102 8C 1dx2y2 0.006635 0.004968 -0.000040 -0.001508 0.000940 0.000288 8C 1dxy -0.002033 0.001984 0.002117 0.000147 0.002771 -0.003070 8C 2dz2 0.075914 0.134405 -0.311156 -0.070141 0.116925 0.312989 8C 2dxz 0.109485 0.041703 -0.242886 -0.159082 0.020103 0.176922 8C 2dyz -0.048750 0.001132 0.131632 -0.097368 -0.115413 -0.145632 8C 2dx2y2 -0.039564 0.173254 0.105271 -0.125253 0.287537 -0.000521 8C 2dxy 0.265617 -0.021643 0.016327 0.222813 0.026548 -0.038089 8C 1f0 -0.003286 -0.003631 -0.003607 0.002866 -0.009520 0.006703 8C 1f+1 0.000381 -0.001695 0.003428 -0.001435 -0.005375 -0.005398 8C 1f-1 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-0.013408 -0.001633 34O 3s -0.009283 0.006296 0.011817 0.009987 -0.011763 0.020299 34O 4s 0.216519 -0.159613 -0.173654 0.014317 0.281190 -0.099639 34O 5s -0.700189 1.768904 1.984767 -1.277835 0.385867 0.354342 34O 1pz 0.060530 -0.065533 0.040187 0.002223 -0.022632 -0.041769 34O 1px -0.058888 -0.016794 -0.025838 -0.010886 -0.047936 0.040136 34O 1py -0.037592 -0.011873 0.075177 -0.008138 0.014314 -0.023781 34O 2pz 0.172360 -0.135422 0.109888 0.061600 -0.040233 -0.080868 34O 2px -0.077666 0.027579 -0.002137 -0.064976 -0.105131 0.138643 34O 2py -0.211423 -0.023561 0.137323 -0.088491 -0.037231 -0.092898 34O 3pz -1.046305 0.120677 -0.685642 -0.362132 0.093324 0.022745 34O 3px -0.152082 0.871078 0.985450 -1.050628 0.867915 -0.261031 34O 3py 1.176785 -0.300456 -0.481959 1.014106 0.233280 0.400190 34O 1dz2 -0.001993 -0.001171 -0.002055 -0.002680 0.000681 0.001428 34O 1dxz 0.002567 0.000340 0.002924 -0.000028 0.001189 0.001398 34O 1dyz -0.000111 -0.000291 -0.001081 0.003040 -0.002791 0.002921 34O 1dx2y2 0.001209 -0.003271 -0.002228 0.007699 0.000277 0.000994 34O 1dxy -0.003020 0.002020 0.001818 -0.002054 -0.001916 -0.000157 34O 2dz2 0.027984 -0.037557 -0.048849 -0.001129 -0.015752 0.022722 34O 2dxz 0.001902 0.003310 -0.012607 0.005594 0.019008 0.015993 34O 2dyz 0.003028 -0.005683 -0.004577 0.010888 -0.027911 0.021692 34O 2dx2y2 0.030280 0.006284 0.005513 -0.019743 0.030177 0.015660 34O 2dxy -0.005538 -0.012700 -0.032403 0.009976 -0.027523 0.005332 34O 1f0 0.000040 0.000144 0.000476 0.001928 -0.000077 -0.000446 34O 1f+1 -0.000157 -0.002465 -0.000136 0.002500 -0.000876 -0.001116 34O 1f-1 0.001402 -0.000010 -0.001151 -0.000477 0.000823 0.000413 34O 1f+2 0.001898 -0.000787 -0.001720 0.001377 -0.000624 -0.000287 34O 1f-2 0.001442 0.000267 -0.000848 0.001865 -0.000361 0.001511 34O 1f+3 0.000532 0.000399 -0.000179 0.000840 -0.000221 -0.001474 34O 1f-3 -0.000308 0.001209 0.002769 -0.000212 -0.000415 -0.001361 35O 1s 0.000507 -0.000450 -0.002246 -0.001658 -0.000223 0.003032 35O 2s 0.000471 -0.000438 -0.004160 -0.003560 0.000293 0.006868 35O 3s 0.012795 -0.009806 -0.011922 -0.004486 -0.013867 0.001445 35O 4s -0.146049 0.114769 0.198607 -0.029128 0.081063 -0.151836 35O 5s 1.226141 -1.366258 -2.201273 1.318525 -1.161125 1.052158 35O 1pz 0.022606 0.048876 0.015851 -0.030515 0.018247 -0.011301 35O 1px -0.020891 0.057484 0.009268 0.034235 0.009472 -0.019682 35O 1py -0.045169 -0.029151 0.052241 0.002855 0.049974 -0.009855 35O 2pz 0.077710 0.059226 0.002737 -0.204217 -0.031259 -0.050735 35O 2px 0.005810 0.085243 -0.045112 0.091455 -0.015893 -0.021160 35O 2py -0.070811 -0.098082 0.039740 -0.046421 0.104357 -0.001738 35O 3pz -0.475034 0.019331 -0.072953 1.641145 0.201617 0.539617 35O 3px 0.331895 -1.050835 -1.062123 1.052506 -0.116230 0.367579 35O 3py 0.563126 0.115301 -0.167418 1.128020 -0.239978 0.082786 35O 1dz2 0.003221 -0.002655 -0.003451 0.006485 0.002669 0.003057 35O 1dxz -0.000186 -0.000276 0.000547 -0.003299 0.002822 -0.004286 35O 1dyz 0.001468 0.000169 0.001168 0.000506 -0.002061 0.000286 35O 1dx2y2 -0.000545 0.002481 0.001274 -0.006350 -0.000252 0.000142 35O 1dxy -0.005469 -0.000697 -0.001583 -0.006753 -0.003803 -0.000162 35O 2dz2 0.010433 -0.004630 -0.005105 -0.003288 0.035149 0.012010 35O 2dxz 0.004871 -0.022250 -0.022270 -0.003568 0.000672 0.001297 35O 2dyz -0.007754 -0.002081 -0.005666 0.009319 -0.038340 0.022898 35O 2dx2y2 0.015567 -0.036701 -0.028118 0.020034 0.014810 0.002244 35O 2dxy 0.026013 -0.022655 -0.041616 0.003131 -0.015688 0.015318 35O 1f0 -0.000853 0.002360 0.001519 0.000829 0.000010 -0.000174 35O 1f+1 -0.000100 0.001618 0.000364 -0.001083 0.000454 0.000936 35O 1f-1 0.001410 -0.000269 -0.000853 0.002314 -0.000945 0.000440 35O 1f+2 -0.000799 0.000932 -0.000725 -0.002201 -0.000639 -0.000117 35O 1f-2 0.000584 -0.000984 -0.000314 0.001329 -0.001701 0.001351 35O 1f+3 0.000801 0.001521 0.001165 -0.000774 -0.000518 0.001234 35O 1f-3 0.000050 -0.000571 0.002219 -0.002349 0.000775 -0.001168 234 235 236 237 238 239 0.81945 0.82090 0.82588 0.82893 0.83895 0.86818 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000310 -0.001595 0.002728 -0.007066 0.002184 -0.002563 0Cu 2s 0.004608 0.006450 -0.011716 0.027734 -0.004735 0.007846 0Cu 3s 0.003718 -0.010329 0.016519 -0.047198 0.021110 -0.020918 0Cu 4s -0.050276 -0.042521 0.081512 -0.173154 0.005581 -0.034732 0Cu 5s 0.339299 0.394511 -0.362673 1.632841 -0.506986 0.017782 0Cu 6s 0.243936 0.026023 -0.218838 -0.837078 0.102277 -1.055109 0Cu 1pz -0.008201 0.004387 0.006607 0.001457 -0.001866 -0.000379 0Cu 1px 0.007549 0.003858 -0.006946 -0.003864 0.002379 -0.010210 0Cu 1py 0.000686 0.003396 -0.003426 -0.007284 0.011104 -0.005666 0Cu 2pz 0.022961 -0.012615 -0.019129 -0.003646 0.005496 0.002694 0Cu 2px -0.022663 -0.011228 0.020649 0.009835 -0.006818 0.030186 0Cu 2py -0.002717 -0.009973 0.010309 0.021401 -0.032706 0.016631 0Cu 3pz 0.025352 -0.008514 -0.011621 -0.007754 0.001774 -0.019078 0Cu 3px 0.000918 -0.005946 0.005029 0.018292 -0.003939 0.007539 0Cu 3py 0.007251 -0.004645 0.001528 0.008082 -0.013111 0.005846 0Cu 1dz2 0.009509 0.049262 0.035724 -0.007086 0.017222 -0.011613 0Cu 1dxz -0.050149 -0.032801 -0.019953 -0.012434 -0.004592 -0.034216 0Cu 1dyz -0.002034 -0.005169 -0.012835 0.006740 0.021665 -0.004033 0Cu 1dx2y2 -0.027526 -0.005983 0.015385 -0.002298 -0.025661 -0.029349 0Cu 1dxy -0.006578 -0.002008 0.019377 -0.008218 -0.061248 0.019933 0Cu 2dz2 0.018590 0.036785 0.032671 -0.000386 0.007140 -0.007348 0Cu 2dxz -0.056576 -0.027310 -0.009453 -0.004466 -0.006767 -0.028475 0Cu 2dyz -0.007962 -0.012227 -0.010540 0.005797 0.011460 -0.013208 0Cu 2dx2y2 -0.028974 -0.000212 0.007909 -0.010294 -0.014911 -0.035046 0Cu 2dxy -0.005316 -0.004984 0.011684 -0.015504 -0.047206 0.017136 0Cu 3dz2 -0.102001 -0.126559 -0.180437 0.023459 -0.012023 0.067704 0Cu 3dxz 0.318810 0.132895 -0.015349 0.038713 0.030768 0.118700 0Cu 3dyz 0.065775 0.103599 0.031519 -0.006732 -0.009319 0.152291 0Cu 3dx2y2 0.138736 -0.034603 0.029639 0.020695 0.060381 0.186472 0Cu 3dxy 0.038070 0.025756 -0.018961 0.081214 0.206179 -0.050652 0Cu 4pz -0.892321 -0.016284 0.267389 0.107562 -0.202033 0.557361 0Cu 4px 0.032721 0.126979 -0.402810 -0.368654 0.177147 -0.098500 0Cu 4py 0.058211 0.221064 -0.091605 -0.316761 0.221582 -0.415909 0Cu 4dz2 0.272543 -0.954561 -0.588918 -0.329263 0.682385 -0.722774 0Cu 4dxz -0.091360 0.191246 0.826432 -0.307879 -0.261337 0.557855 0Cu 4dyz 0.010845 -1.947518 -1.602873 0.223145 -0.055238 -0.925111 0Cu 4dx2y2 -1.062296 0.050168 -1.034647 0.219145 0.200636 0.311617 0Cu 4dxy -0.966735 -0.138747 -0.786125 0.130472 0.810713 -0.691580 0Cu 1f0 0.000454 -0.001114 -0.001053 -0.000408 0.000118 -0.001374 0Cu 1f+1 0.000472 -0.000641 -0.000330 0.000082 0.000139 -0.000675 0Cu 1f-1 -0.000605 -0.000489 -0.000286 0.000138 0.000203 0.000189 0Cu 1f+2 0.000346 -0.000070 0.000003 0.000963 0.000768 0.000109 0Cu 1f-2 0.000312 0.001877 0.001329 -0.000018 -0.000104 0.000216 0Cu 1f+3 -0.000031 -0.000242 -0.000129 0.001183 0.000770 0.000252 0Cu 1f-3 0.000721 -0.001662 -0.000523 0.000257 -0.001103 0.000161 1Cu 1s 0.000374 -0.000989 0.000551 0.007601 0.002224 0.002508 1Cu 2s -0.005015 0.004305 -0.002560 -0.030588 -0.005141 -0.007873 1Cu 3s -0.003557 -0.005884 0.003017 0.049459 0.020941 0.020122 1Cu 4s 0.053816 -0.030528 0.020527 0.194538 0.008438 0.035741 1Cu 5s -0.322069 0.290597 0.161942 -1.692465 -0.542870 -0.041348 1Cu 6s -0.268038 0.083682 -0.384828 0.730849 0.056502 1.062251 1Cu 1pz -0.008201 -0.004431 -0.006467 0.000373 0.001622 0.001023 1Cu 1px 0.008424 -0.004496 0.006227 -0.001050 -0.002165 -0.009656 1Cu 1py 0.000894 -0.004468 0.005438 -0.005346 -0.010943 -0.005813 1Cu 2pz 0.022883 0.012679 0.018556 -0.000568 -0.004807 -0.001672 1Cu 2px -0.025189 0.012967 -0.018086 0.001614 0.006224 0.028450 1Cu 2py -0.003354 0.012957 -0.016057 0.015580 0.031992 0.016981 1Cu 3pz 0.025609 0.009023 0.012262 -0.005239 -0.001195 -0.017997 1Cu 3px -0.000497 0.007635 -0.008849 0.014719 0.003393 0.007966 1Cu 3py 0.007138 0.007774 -0.005325 0.006680 0.014746 0.006793 1Cu 1dz2 0.000135 0.048742 0.031994 0.013227 0.019008 0.015719 1Cu 1dxz 0.053688 -0.031264 -0.028248 0.008928 -0.003155 0.032812 1Cu 1dyz -0.001427 -0.006443 -0.009429 -0.010395 0.021016 0.005462 1Cu 1dx2y2 0.036825 -0.007685 0.010131 0.010165 -0.023120 0.032930 1Cu 1dxy 0.005717 0.002142 0.014960 0.014408 -0.062784 -0.018948 1Cu 2dz2 -0.008679 0.036174 0.031581 0.007742 0.008860 0.010835 1Cu 2dxz 0.060691 -0.026298 -0.016292 0.004291 -0.005240 0.028037 1Cu 2dyz 0.006356 -0.013007 -0.009464 -0.007887 0.011324 0.013013 1Cu 2dx2y2 0.036905 -0.001228 0.000790 0.013899 -0.013025 0.037648 1Cu 2dxy 0.004973 0.000852 0.005064 0.018957 -0.049454 -0.016824 1Cu 3dz2 0.048127 -0.121625 -0.158322 -0.068113 -0.017194 -0.080962 1Cu 3dxz -0.336131 0.122236 0.025039 -0.051348 0.022843 -0.114424 1Cu 3dyz -0.068015 0.106067 0.054430 0.007617 -0.007442 -0.140445 1Cu 3dx2y2 -0.168185 -0.028050 0.053319 -0.018869 0.049845 -0.197125 1Cu 3dxy -0.037046 -0.006164 0.023875 -0.086168 0.211723 0.049138 1Cu 4pz -0.870525 -0.010040 -0.222911 0.042760 0.188926 0.556991 1Cu 4px 0.090270 -0.161992 0.444493 -0.212076 -0.173135 -0.102298 1Cu 4py 0.090157 -0.313813 0.187878 -0.233154 -0.230482 -0.428400 1Cu 4dz2 -0.373325 -0.954591 -0.577336 0.224669 0.678830 0.607771 1Cu 4dxz 0.136171 0.249113 0.744826 0.504303 -0.227099 -0.581939 1Cu 4dyz -0.106641 -2.015026 -1.299315 -0.549573 -0.044875 0.526863 1Cu 4dx2y2 0.915154 -0.014539 -1.061933 -0.560423 0.164815 -0.334884 1Cu 4dxy 0.865999 -0.142483 -0.800779 -0.386566 0.826197 0.534978 1Cu 1f0 0.000440 0.001034 0.001047 -0.000207 -0.000129 -0.001250 1Cu 1f+1 0.000467 0.000626 0.000344 0.000089 -0.000135 -0.000715 1Cu 1f-1 -0.000652 0.000404 0.000216 0.000196 -0.000211 0.000352 1Cu 1f+2 0.000262 0.000110 -0.000342 0.000917 -0.000798 0.000146 1Cu 1f-2 0.000406 -0.001867 -0.001158 -0.000208 0.000078 -0.000054 1Cu 1f+3 -0.000087 0.000295 -0.000249 0.001155 -0.000831 0.000296 1Cu 1f-3 0.000722 0.001739 0.000296 0.000223 0.001154 0.000328 2C 1s 0.004148 -0.000706 -0.005125 0.000217 -0.000057 -0.000170 2C 2s 0.009705 0.000117 -0.013728 0.000272 -0.001059 -0.001157 2C 3s 0.067694 -0.025594 0.049258 0.024467 0.067110 0.026998 2C 4s -0.540447 0.393928 -0.074603 -0.185783 -0.555582 -0.098540 2C 5s -3.505330 -0.572897 5.003926 -0.197944 1.472987 -0.503846 2C 1pz -0.005313 0.015101 0.015437 0.016786 0.023769 0.001303 2C 1px -0.006085 -0.004482 0.018953 -0.041320 -0.057649 -0.010760 2C 1py -0.021788 -0.000497 0.043870 -0.017833 0.007054 0.040073 2C 2pz -0.373564 0.031157 -0.026691 0.003027 0.010018 -0.115805 2C 2px -0.057561 0.148193 0.160494 -0.197591 -0.207522 -0.040440 2C 2py -0.170315 0.041594 0.298948 -0.137995 -0.102925 0.168423 2C 3pz -0.810684 -0.160743 1.120011 0.173819 0.292995 -0.140784 2C 3px 0.184122 0.223751 0.691633 -0.803633 -0.177849 -0.520656 2C 3py -0.983873 0.217908 0.572431 -0.206430 0.041403 0.170171 2C 1dz2 0.000492 -0.004455 0.004641 0.000238 0.000208 -0.001968 2C 1dxz -0.001162 -0.000505 0.002228 -0.001204 0.001923 -0.000808 2C 1dyz -0.006238 0.001453 -0.001176 -0.000965 -0.002805 0.000034 2C 1dx2y2 0.004228 -0.002400 0.003959 0.000707 0.001187 -0.001322 2C 1dxy -0.002120 -0.000611 0.001039 -0.000279 0.001693 -0.001213 2C 2dz2 0.104990 0.076837 0.093596 0.076614 0.082235 0.182351 2C 2dxz 0.065582 -0.007116 0.085610 -0.229710 -0.096532 0.094360 2C 2dyz -0.184169 -0.039747 0.083990 -0.102588 -0.011344 -0.174770 2C 2dx2y2 0.268051 0.014801 0.156175 -0.185873 -0.254445 -0.164684 2C 2dxy 0.116951 -0.122935 -0.165887 0.184099 0.247151 -0.130762 2C 1f0 -0.004259 0.005920 0.004159 -0.008182 -0.014428 0.003125 2C 1f+1 0.000259 -0.000273 -0.005136 0.005816 0.010706 -0.002948 2C 1f-1 -0.012825 -0.003625 -0.000187 -0.001120 0.001252 0.003778 2C 1f+2 0.008613 0.005590 -0.007407 0.002081 0.004117 0.010292 2C 1f-2 -0.002423 0.004831 0.002403 -0.003115 -0.004890 0.006301 2C 1f+3 0.001459 0.002515 0.006413 -0.003355 0.000476 0.003039 2C 1f-3 -0.005649 -0.004718 0.001587 0.000337 -0.005859 -0.011134 3C 1s 0.004665 0.003657 0.000682 -0.000878 -0.002086 0.000135 3C 2s 0.012463 0.009454 0.000004 -0.002084 -0.006872 -0.002524 3C 3s 0.027772 -0.054786 0.038049 -0.012441 0.070098 0.160795 3C 4s -0.520474 0.189784 -0.518057 0.015144 -0.321743 -1.044750 3C 5s -3.764305 -3.666316 -0.318584 1.332941 3.558481 -1.166721 3C 1pz -0.061619 -0.003756 0.005383 0.013166 0.032761 0.020458 3C 1px -0.011681 -0.057245 -0.035879 -0.023512 0.014861 0.103143 3C 1py 0.021347 0.012504 0.026007 0.002838 -0.039604 0.012441 3C 2pz -0.517098 0.030576 -0.025805 0.087894 0.235043 -0.000891 3C 2px -0.165157 -0.267260 -0.130608 -0.133305 -0.157924 0.209713 3C 2py 0.196998 0.000204 0.144889 -0.081765 -0.009935 0.400141 3C 3pz -0.359862 -0.062527 -0.412889 0.547874 0.547414 0.069638 3C 3px -0.157228 -0.576750 -0.054831 -0.836320 -0.107275 0.068998 3C 3py 1.110580 0.852144 0.152060 -0.431328 -0.871178 0.744624 3C 1dz2 0.003066 0.002496 -0.005367 -0.000429 -0.003211 -0.000136 3C 1dxz -0.000252 0.002524 -0.001807 0.000541 -0.001414 -0.002880 3C 1dyz 0.000897 -0.001545 0.003703 -0.001129 0.000461 0.003435 3C 1dx2y2 0.003402 0.001685 -0.002003 -0.001382 -0.001498 0.002169 3C 1dxy 0.002196 -0.000585 -0.001428 0.000505 0.000874 0.001424 3C 2dz2 0.263105 -0.135834 -0.047678 -0.058710 -0.191278 0.281962 3C 2dxz -0.004577 0.275912 0.058196 0.184137 0.152586 -0.145723 3C 2dyz -0.170344 0.067478 -0.059816 -0.146753 -0.011488 0.085417 3C 2dx2y2 0.359086 0.094068 0.132934 -0.004115 -0.075713 -0.398934 3C 2dxy 0.009565 0.165965 0.074369 0.281540 -0.038323 -0.169658 3C 1f0 0.012518 0.005689 0.006276 0.002515 0.001183 -0.012718 3C 1f+1 0.008513 -0.005520 0.002238 -0.000907 -0.007035 -0.008670 3C 1f-1 -0.004980 0.002154 -0.007266 -0.003625 -0.007772 -0.001914 3C 1f+2 0.014823 -0.001328 0.002937 -0.001549 -0.000882 0.003299 3C 1f-2 -0.002035 0.005421 -0.003725 -0.000627 0.000711 0.003140 3C 1f+3 -0.007564 0.014240 0.004436 0.006417 0.005819 -0.023758 3C 1f-3 -0.002424 0.007016 0.004425 0.001098 -0.001712 -0.007246 4C 1s -0.014078 0.000199 0.002219 -0.004576 -0.003606 0.000510 4C 2s -0.032950 0.000523 0.004880 -0.010786 -0.007974 0.001617 4C 3s -0.010965 -0.022133 -0.121592 -0.004853 -0.000461 -0.054333 4C 4s 0.210275 0.264213 1.131593 0.294399 0.226130 0.605443 4C 5s 3.658703 2.936929 0.250458 0.513195 -1.417294 0.412778 4C 1pz 0.022551 -0.043196 0.016279 -0.002835 -0.013420 -0.038986 4C 1px -0.010468 0.063437 0.030693 0.088147 0.065184 0.038997 4C 1py 0.044404 0.045608 -0.034038 0.005729 -0.010680 0.013645 4C 2pz -0.020590 0.035401 0.220723 -0.100133 0.196256 -0.072652 4C 2px -0.086457 0.054481 0.123013 0.380642 -0.382686 0.491865 4C 2py -0.103628 0.025323 0.189852 0.081837 0.038661 0.116943 4C 3pz -1.396570 2.752166 3.172905 -0.708589 -0.240546 -0.200531 4C 3px -1.612720 -0.487198 -0.292929 1.371634 -1.317146 0.859492 4C 3py -0.833913 0.485075 2.943956 0.264469 -0.178237 -0.551764 4C 1dz2 -0.015087 -0.004474 0.000997 -0.001464 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4C 1f-3 -0.007176 -0.000266 -0.018212 -0.007320 0.007768 -0.007741 5C 1s -0.015920 0.002507 -0.008023 0.003497 0.005874 -0.010662 5C 2s -0.035867 0.005918 -0.018668 0.008606 0.013721 -0.025020 5C 3s 0.049426 0.093545 0.041096 0.000712 -0.098641 -0.127753 5C 4s 0.090867 -1.131057 0.014803 -0.232394 0.604687 1.873684 5C 5s 1.210282 -1.063666 -2.701104 -1.546903 -0.050879 2.534408 5C 1pz -0.034598 0.012479 -0.030187 -0.051064 -0.030296 -0.011598 5C 1px -0.008208 0.029950 0.032058 0.088318 -0.069519 -0.004028 5C 1py -0.081611 0.031670 -0.059606 0.009270 0.022181 0.018124 5C 2pz -0.052491 -0.079403 0.129516 -0.172112 0.086144 0.080899 5C 2px -0.212580 -0.411448 -0.304946 0.576582 -0.039613 0.675757 5C 2py 0.060995 0.181119 -0.034588 0.126815 -0.180365 -0.252410 5C 3pz -1.648310 -2.133974 -0.552504 -0.575687 1.209560 -1.591949 5C 3px -1.830563 -1.705769 -1.956607 2.267153 2.050450 0.955855 5C 3py 2.333166 2.172172 3.226166 0.346487 -1.741626 1.907793 5C 1dz2 -0.002227 0.002118 -0.001674 -0.006271 -0.004504 -0.008601 5C 1dxz -0.010278 0.001635 -0.004132 0.004868 0.003146 -0.006685 5C 1dyz 0.011955 0.000999 -0.003042 0.002059 -0.005296 0.002444 5C 1dx2y2 0.004474 -0.007800 -0.003365 -0.000101 0.001084 0.015035 5C 1dxy 0.008072 0.005806 0.005083 -0.006885 -0.002524 -0.004279 5C 2dz2 -0.087460 -0.119658 0.215551 -0.069259 -0.020817 -0.063123 5C 2dxz 0.098146 0.193019 0.120564 0.278937 0.120052 -0.105530 5C 2dyz -0.249117 0.113794 -0.161013 0.091665 -0.115550 -0.302642 5C 2dx2y2 -0.279304 -0.266235 0.087099 0.119240 0.155138 0.168952 5C 2dxy -0.170908 0.188731 0.144372 0.082897 0.174159 -0.229390 5C 1f0 -0.002943 -0.001591 -0.005544 0.000142 -0.004775 -0.000264 5C 1f+1 -0.002170 0.020229 0.003557 -0.001301 -0.003112 -0.020977 5C 1f-1 0.007789 0.000356 -0.002179 0.004535 -0.001975 0.000679 5C 1f+2 0.003087 -0.001310 0.007440 0.001618 0.002691 0.006813 5C 1f-2 0.006784 -0.005833 0.005596 -0.011308 0.008284 0.010789 5C 1f+3 0.001107 0.011236 0.002470 -0.002591 -0.012230 -0.019808 5C 1f-3 -0.003616 -0.015910 -0.004530 -0.005046 0.003262 0.028290 6C 1s 0.013287 0.001149 -0.007444 -0.006817 0.006590 0.010372 6C 2s 0.029794 0.002742 -0.017040 -0.016345 0.015431 0.024281 6C 3s -0.032044 0.089694 0.040126 0.011490 -0.099119 0.141370 6C 4s -0.092612 -1.061259 -0.040411 0.303313 0.568634 -1.990488 6C 5s -1.577179 -0.705221 -3.001187 0.744758 -0.171217 -2.820416 6C 1pz -0.035778 -0.021064 0.048584 -0.039557 0.030428 -0.011139 6C 1px -0.009805 -0.023257 -0.058038 0.077208 0.068778 -0.004803 6C 1py -0.066028 -0.031248 0.057783 0.032489 -0.023962 0.017220 6C 2pz -0.063055 0.056548 -0.063968 -0.203134 -0.081931 0.108213 6C 2px -0.225964 0.474996 0.111004 0.597655 0.031397 0.651193 6C 2py 0.062619 -0.161781 -0.008574 0.145849 0.171965 -0.279953 6C 3pz -1.401983 2.082851 0.850343 -0.403912 -1.267685 -1.252487 6C 3px -1.696683 2.038507 1.262735 2.631130 -2.106756 1.101192 6C 3py 1.724803 -2.298643 -3.355645 -0.619942 1.816759 1.370247 6C 1dz2 0.000897 0.003345 -0.003966 0.005361 -0.004840 0.008302 6C 1dxz 0.009036 0.000888 -0.003099 -0.006235 0.003128 0.006559 6C 1dyz -0.010632 0.000993 -0.001295 -0.002557 -0.005286 -0.001977 6C 1dx2y2 -0.004047 -0.007114 -0.002731 0.000319 0.000640 -0.015303 6C 1dxy -0.007976 0.007267 0.002624 0.007488 -0.003098 0.003965 6C 2dz2 0.115686 -0.121624 0.177548 0.137304 -0.007475 0.070400 6C 2dxz -0.074291 0.171435 0.204545 -0.255898 0.111007 0.113090 6C 2dyz 0.222930 0.079836 -0.139260 -0.147665 -0.102517 0.308068 6C 2dx2y2 0.280362 -0.276308 0.096586 -0.079889 0.157654 -0.180233 6C 2dxy 0.159949 0.171792 0.149431 -0.067418 0.172426 0.206437 6C 1f0 -0.002879 0.001723 0.005708 0.001275 0.004594 -0.001478 6C 1f+1 -0.001715 -0.019962 -0.002841 -0.000759 0.003129 -0.021194 6C 1f-1 0.007406 0.000286 -0.000127 0.004657 0.001961 0.000374 6C 1f+2 0.002579 0.001287 -0.008042 -0.000519 -0.002757 0.006914 6C 1f-2 0.007154 0.003884 -0.002300 -0.012767 -0.007868 0.012524 6C 1f+3 0.000734 -0.010258 -0.001998 -0.002876 0.011445 -0.021320 6C 1f-3 -0.002120 0.014190 0.005875 -0.004681 -0.002721 0.029659 7C 1s 0.015855 0.001762 -0.000629 0.005057 -0.003976 -0.000309 7C 2s 0.037024 0.004092 -0.001788 0.011760 -0.008875 -0.001190 7C 3s -0.012377 -0.026429 -0.113889 -0.034444 0.001291 0.044141 7C 4s -0.108507 0.269077 1.157753 0.057914 0.257798 -0.495145 7C 5s -3.488594 2.640574 0.646942 -0.502238 -1.482291 -0.086832 7C 1pz 0.028005 0.047339 -0.020582 -0.010988 0.011141 -0.037899 7C 1px -0.009805 -0.056008 -0.049835 0.084187 -0.062126 0.037830 7C 1py 0.050171 -0.046011 0.028969 0.018570 0.012685 0.011472 7C 2pz -0.034816 -0.070160 -0.199899 -0.170779 -0.204047 -0.098165 7C 2px -0.080405 -0.028858 -0.151198 0.340303 0.356778 0.479745 7C 2py -0.101778 -0.040648 -0.178737 0.024891 -0.053229 0.096332 7C 3pz -1.921516 -3.040013 -2.831270 -1.511148 0.240270 -0.736221 7C 3px -1.610438 0.505930 0.381576 1.337638 1.335247 0.713928 7C 3py -1.243156 -0.667480 -2.708975 -0.611470 0.177540 -0.912347 7C 1dz2 0.015005 -0.003935 0.000085 0.001653 0.003351 0.006049 7C 1dxz 0.009877 -0.005215 -0.002710 -0.000127 -0.009706 0.000148 7C 1dyz 0.008958 -0.000234 0.005815 0.006833 -0.000534 -0.002751 7C 1dx2y2 0.004282 -0.001069 0.001200 -0.001025 0.003196 -0.002309 7C 1dxy 0.005733 -0.004966 -0.000560 -0.004706 -0.001529 -0.002536 7C 2dz2 -0.167526 0.144990 -0.344602 -0.158304 0.107281 0.024251 7C 2dxz -0.069526 0.095613 -0.146209 -0.032679 -0.206676 -0.203719 7C 2dyz -0.350403 -0.043914 0.146187 0.030189 0.071628 0.000134 7C 2dx2y2 -0.048087 0.188740 0.104769 0.150049 -0.192724 -0.085968 7C 2dxy -0.143308 -0.030466 0.028141 -0.255100 0.099512 -0.044189 7C 1f0 -0.009230 0.007224 0.011352 0.006151 -0.001665 -0.005128 7C 1f+1 -0.014218 0.003421 0.013700 -0.000328 0.003661 -0.005077 7C 1f-1 -0.005739 -0.001460 0.005051 -0.003419 0.000912 -0.006450 7C 1f+2 0.007098 -0.004798 -0.011183 -0.003440 -0.007178 -0.005498 7C 1f-2 0.000076 -0.006087 0.000346 0.002939 0.004182 0.004903 7C 1f+3 -0.004735 0.001316 -0.002636 0.000003 -0.010694 -0.010472 7C 1f-3 -0.005858 -0.000426 0.019438 -0.001353 -0.006778 -0.006700 8C 1s -0.004372 0.004020 0.000700 0.000992 -0.002247 0.000426 8C 2s -0.011737 0.010265 0.000239 0.001901 -0.007236 0.003773 8C 3s -0.025320 -0.047268 0.034160 0.026200 0.066775 -0.160713 8C 4s 0.437534 0.136783 -0.527675 -0.196234 -0.290948 0.991515 8C 5s 3.559602 -4.006874 -0.142815 -1.273498 3.683377 0.795604 8C 1pz -0.057178 0.006242 -0.002568 0.014128 -0.031747 0.026193 8C 1px -0.008674 0.056286 0.039133 -0.018134 -0.015703 0.099285 8C 1py 0.015248 -0.012439 -0.027808 -0.005980 0.040244 0.009046 8C 2pz -0.480241 -0.009072 0.042955 0.117693 -0.234078 0.030152 8C 2px -0.143646 0.264332 0.166751 -0.115674 0.150619 0.199823 8C 2py 0.181814 -0.031104 -0.122964 -0.124773 0.025669 0.383644 8C 3pz -0.299700 0.197164 0.241214 0.665803 -0.565413 0.140877 8C 3px -0.098845 0.516282 0.318750 -0.815761 0.108913 0.077164 8C 3py 1.037817 -0.934597 -0.087634 -0.444057 0.915572 0.633621 8C 1dz2 -0.003523 0.002264 -0.004912 -0.001184 -0.003182 0.000279 8C 1dxz -0.000026 0.002261 -0.001512 -0.001255 -0.001369 0.002667 8C 1dyz -0.000190 -0.000973 0.003100 0.002386 0.000317 -0.003484 8C 1dx2y2 -0.003733 0.001798 -0.002081 0.000661 -0.001584 -0.002140 8C 1dxy -0.002015 -0.000402 -0.001089 -0.000810 0.000688 -0.001367 8C 2dz2 -0.237166 -0.146898 -0.032064 0.065460 -0.184585 -0.259100 8C 2dxz 0.009836 0.248891 0.107517 -0.199569 0.150079 0.133132 8C 2dyz 0.140979 0.090165 -0.119589 0.103428 -0.017571 -0.088852 8C 2dx2y2 -0.319177 0.092363 0.144959 0.046816 -0.074279 0.400575 8C 2dxy -0.004560 0.137355 0.156423 -0.262456 -0.035031 0.161962 8C 1f0 0.011462 -0.005937 -0.007343 0.001090 -0.000848 -0.012559 8C 1f+1 0.007256 0.005985 -0.002591 -0.002562 0.006396 -0.009108 8C 1f-1 -0.003430 -0.002316 0.008556 -0.001195 0.007945 -0.001686 8C 1f+2 0.013841 0.000408 -0.003281 -0.002756 0.001236 0.003471 8C 1f-2 -0.000993 -0.005617 0.003894 0.001098 -0.000505 0.003817 8C 1f+3 -0.006765 -0.013260 -0.005173 0.006864 -0.005833 -0.022473 8C 1f-3 -0.002499 -0.007518 -0.004005 0.001029 0.001752 -0.007138 9C 1s -0.004753 -0.001247 -0.004415 -0.001657 -0.000071 -0.000252 9C 2s -0.011430 -0.001274 -0.011974 -0.004312 -0.001114 0.000271 9C 3s -0.063860 -0.028455 0.058446 -0.007720 0.069128 -0.030002 9C 4s 0.582154 0.427026 -0.177744 0.136184 -0.584780 0.157706 9C 5s 4.002130 0.009790 4.462848 1.741903 1.609485 0.881950 9C 1pz -0.012303 -0.015977 -0.018686 0.013236 -0.022428 -0.002019 9C 1px -0.001597 0.003859 -0.003901 -0.043284 0.050762 -0.016418 9C 1py -0.027417 -0.006663 -0.033370 -0.033512 -0.007358 0.037999 9C 2pz -0.387970 -0.055775 0.060648 0.017232 -0.009056 -0.137473 9C 2px -0.030713 -0.150784 -0.094364 -0.206507 0.175201 -0.060662 9C 2py -0.215857 -0.102343 -0.228514 -0.237214 0.113264 0.153914 9C 3pz -0.975793 0.043885 -1.021515 -0.181190 -0.304569 -0.238415 9C 3px 0.149885 -0.292451 -0.509849 -0.940048 0.129687 -0.555553 9C 3py -1.028408 -0.310008 -0.438786 -0.361347 -0.056681 0.102265 9C 1dz2 -0.000002 -0.004155 0.004486 0.001546 0.000122 0.001866 9C 1dxz 0.001054 -0.000202 0.001595 0.001738 0.001777 0.000782 9C 1dyz 0.006459 0.001728 -0.001865 0.000441 -0.002769 0.000072 9C 1dx2y2 -0.004070 -0.002330 0.004312 0.000636 0.001176 0.001135 9C 1dxy 0.002248 -0.000543 0.000663 0.000534 0.001675 0.001226 9C 2dz2 -0.068766 0.106189 0.103159 -0.041024 0.067951 -0.170584 9C 2dxz -0.034433 0.031364 0.034518 0.250245 -0.081793 -0.106536 9C 2dyz 0.154496 -0.034322 0.042346 0.119350 0.012931 0.176808 9C 2dx2y2 -0.251346 0.028502 0.121933 0.244262 -0.253185 0.170304 9C 2dxy -0.102790 -0.139102 -0.083700 -0.196258 0.216704 0.138519 9C 1f0 -0.003905 -0.007175 -0.000951 -0.009066 0.014127 0.002576 9C 1f+1 -0.000576 0.000570 0.002370 0.006601 -0.009738 -0.003080 9C 1f-1 -0.014017 0.002110 0.001991 -0.001401 -0.001339 0.003204 9C 1f+2 0.007663 -0.005292 0.005525 0.004205 -0.003805 0.010190 9C 1f-2 -0.003689 -0.005774 -0.001531 -0.003612 0.005227 0.006562 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0.003964 30O 2pz 0.030559 -0.097439 0.115665 -0.045496 0.010214 0.027580 30O 2px -0.070951 -0.106981 -0.181811 0.080463 0.072408 0.098456 30O 2py -0.016516 -0.015054 0.117600 0.066580 -0.014871 -0.012257 30O 3pz 0.129133 0.466988 -0.475071 -0.221299 0.532499 0.019703 30O 3px 0.252488 0.933405 0.721715 0.584382 -0.943588 -0.751973 30O 3py 0.008797 0.581804 -0.732734 0.510596 -0.171501 -0.407555 30O 1dz2 -0.001938 0.006968 -0.001021 0.004886 -0.001451 -0.005329 30O 1dxz -0.001320 -0.004398 0.001252 0.003090 -0.003827 0.000888 30O 1dyz -0.001521 -0.000761 -0.002961 0.004133 0.001282 -0.001091 30O 1dx2y2 0.001959 -0.000542 -0.002766 0.000986 0.004032 0.003389 30O 1dxy -0.001890 -0.005367 0.005493 -0.006783 0.000678 0.001914 30O 2dz2 0.007696 -0.010818 0.024993 0.016054 0.018438 0.004425 30O 2dxz 0.011829 -0.005505 0.033114 -0.004135 0.044671 0.025416 30O 2dyz -0.041545 -0.014423 -0.028086 0.003237 0.016260 0.014122 30O 2dx2y2 0.004516 0.001366 0.023712 0.005192 0.024057 0.013477 30O 2dxy -0.001782 0.003124 0.001838 0.018604 -0.007513 -0.016606 30O 1f0 0.000274 -0.000265 -0.000311 0.001787 -0.001560 0.000101 30O 1f+1 0.001618 -0.002660 0.000598 -0.000353 0.000642 0.001245 30O 1f-1 -0.000096 -0.001439 0.000832 -0.000170 0.000661 0.000802 30O 1f+2 0.001005 0.000881 -0.000776 0.001738 0.001718 0.001770 30O 1f-2 -0.000748 0.000078 0.000359 0.000951 0.000914 0.000442 30O 1f+3 0.000138 0.000850 -0.002511 -0.000847 0.000435 -0.000472 30O 1f-3 0.002235 -0.001232 0.001338 -0.001319 0.001130 0.002231 31O 1s -0.001485 -0.006480 -0.006207 -0.005272 0.005280 -0.005972 31O 2s -0.003730 -0.014227 -0.014290 -0.008320 0.010692 -0.011394 31O 3s 0.004393 -0.007403 0.011598 -0.061146 0.025622 -0.044706 31O 4s 0.030193 0.258244 0.127298 0.601146 -0.311019 0.438201 31O 5s -0.450690 -0.182862 0.207663 -2.548365 0.081440 -0.988540 31O 1pz 0.017138 0.023030 -0.020049 -0.005361 -0.000402 -0.003500 31O 1px -0.033229 0.042678 0.044000 0.030618 -0.031774 0.039286 31O 1py -0.028970 0.004762 -0.030973 -0.005947 -0.006839 0.005039 31O 2pz 0.009082 0.091737 -0.100989 -0.084519 -0.013899 0.028207 31O 2px -0.069105 0.130744 0.151094 0.119318 -0.076608 0.102173 31O 2py -0.026370 0.020686 -0.125218 0.035719 0.011707 -0.018683 31O 3pz 0.284626 -0.507856 0.528931 -0.004400 -0.489516 0.109708 31O 3px 0.166422 -0.900709 -0.883043 0.401710 0.935486 -0.911495 31O 3py 0.045845 -0.487098 0.494933 0.707824 0.162212 -0.475938 31O 1dz2 0.001742 0.006432 0.000347 -0.005646 -0.001677 0.005360 31O 1dxz 0.001910 -0.004774 0.002236 -0.002023 -0.003559 -0.000354 31O 1dyz 0.001153 -0.001475 -0.001677 -0.004825 0.001531 0.001206 31O 1dx2y2 -0.001819 -0.000646 -0.002293 -0.001704 0.003832 -0.003781 31O 1dxy 0.002237 -0.004641 0.002737 0.008326 0.000756 -0.002440 31O 2dz2 -0.004124 -0.012603 0.029094 -0.008376 0.017959 -0.005209 31O 2dxz -0.011536 -0.004120 0.032472 0.012427 0.044249 -0.028298 31O 2dyz 0.034550 -0.015230 -0.030319 -0.011961 0.016288 -0.018245 31O 2dx2y2 -0.001569 0.000393 0.025434 0.001214 0.024558 -0.010534 31O 2dxy 0.004772 -0.000050 0.007496 -0.017118 -0.006419 0.019306 31O 1f0 -0.000043 0.000562 -0.000348 0.001616 0.001519 -0.000098 31O 1f+1 0.001290 0.002761 -0.000631 -0.000809 -0.000752 0.001156 31O 1f-1 -0.000176 0.001415 -0.000686 -0.000518 -0.000699 0.000852 31O 1f+2 0.000923 -0.000831 0.000075 0.001896 -0.001633 0.001815 31O 1f-2 -0.000451 -0.000158 -0.000620 0.000905 -0.000913 0.000654 31O 1f+3 0.000319 -0.000989 0.002783 0.000040 -0.000342 -0.000413 31O 1f-3 0.002214 0.000966 -0.001091 -0.001744 -0.001146 0.002231 32O 1s -0.000947 -0.001124 0.000746 0.007743 -0.001577 0.001674 32O 2s -0.002360 -0.001681 -0.000180 0.014357 -0.002580 0.004109 32O 3s 0.003375 -0.013423 0.033181 0.052109 -0.014610 -0.008111 32O 4s -0.025323 0.118982 -0.202646 -0.584624 0.106757 -0.019924 32O 5s 0.123701 -0.368045 0.665995 1.465374 -0.087755 0.025964 32O 1pz 0.015754 0.009494 -0.001052 0.011970 0.003620 -0.014465 32O 1px 0.000278 -0.000724 0.015765 -0.014020 -0.003695 -0.012913 32O 1py -0.024725 -0.008494 0.014543 -0.009989 0.000143 -0.009368 32O 2pz 0.018880 -0.031894 -0.021986 0.044430 0.002910 -0.006462 32O 2px -0.020370 0.004507 -0.015036 -0.101309 0.045082 -0.025026 32O 2py -0.080913 -0.048500 0.045008 -0.002338 -0.073731 -0.028407 32O 3pz 0.134803 0.117150 0.000853 -0.204510 -0.070675 -0.050173 32O 3px -0.121555 -0.103957 0.323311 0.250597 -0.303893 -0.074625 32O 3py 0.533304 0.205250 -0.142279 0.240556 0.418259 0.186365 32O 1dz2 -0.001217 0.000501 0.000421 -0.001908 -0.001455 -0.002188 32O 1dxz -0.003072 -0.001545 0.000136 -0.002009 -0.001623 0.001853 32O 1dyz -0.000655 -0.000672 -0.000986 0.000002 0.001180 0.000555 32O 1dx2y2 -0.000331 0.000138 -0.001532 -0.000451 0.001641 0.002373 32O 1dxy 0.001351 -0.001768 -0.001275 0.001562 0.000562 -0.000781 32O 2dz2 -0.020427 0.016331 0.017704 -0.000739 -0.003597 -0.023972 32O 2dxz 0.017793 -0.050430 -0.020561 0.020523 -0.027887 0.028410 32O 2dyz 0.014329 -0.010871 -0.011254 -0.000569 0.015474 0.018716 32O 2dx2y2 -0.007951 -0.010406 -0.028795 -0.029128 0.035398 0.010925 32O 2dxy -0.028700 -0.015253 0.003860 0.000339 -0.051081 -0.016045 32O 1f0 0.000015 -0.000668 0.000218 0.000410 -0.000682 0.000787 32O 1f+1 -0.001214 0.000920 0.000351 -0.000868 0.001305 -0.001111 32O 1f-1 -0.000289 -0.000157 -0.000141 0.000102 0.001117 0.000281 32O 1f+2 0.000924 -0.000844 -0.000608 0.000047 0.000135 0.000085 32O 1f-2 0.001537 -0.000374 0.000638 0.000921 -0.000627 0.001008 32O 1f+3 -0.000251 0.000419 0.000736 0.000249 -0.000200 -0.000712 32O 1f-3 -0.000754 -0.000690 -0.000363 -0.000344 0.000774 -0.000233 33O 1s 0.004646 -0.009396 -0.002838 -0.004276 -0.014653 0.001138 33O 2s 0.009156 -0.020031 -0.006318 -0.006287 -0.032162 0.004237 33O 3s 0.018018 -0.020875 0.005007 -0.059452 -0.009407 -0.026797 33O 4s -0.287128 0.505880 0.124961 0.522287 0.627881 0.110327 33O 5s 0.843482 -1.821505 -1.514426 -2.228007 -1.747651 -0.689822 33O 1pz 0.034786 0.000442 0.031719 -0.005848 0.033507 -0.010254 33O 1px -0.070070 -0.047271 -0.008587 0.006591 0.018504 0.022872 33O 1py -0.039081 0.026018 0.008404 0.012839 -0.002835 -0.036092 33O 2pz 0.057900 -0.081848 0.053421 -0.079203 0.045389 -0.077627 33O 2px -0.194321 -0.046608 0.070621 0.060142 0.174241 0.073327 33O 2py -0.127341 0.086923 0.002884 -0.027559 -0.026463 -0.115712 33O 3pz 0.187038 0.081531 -1.057498 -0.281950 -0.538418 -0.104161 33O 3px 0.574578 0.599301 0.365989 0.304527 -0.095918 0.335305 33O 3py 0.421723 -0.328487 0.143476 0.320063 -0.005938 0.483940 33O 1dz2 -0.001184 -0.000359 0.004413 0.006130 -0.000549 -0.000177 33O 1dxz 0.000849 -0.000239 -0.004893 -0.004951 -0.004830 -0.002286 33O 1dyz -0.003023 0.001110 -0.004072 -0.001944 0.001405 0.001576 33O 1dx2y2 -0.000173 0.000964 -0.001359 0.000012 0.002126 0.000713 33O 1dxy -0.000564 -0.002639 0.003109 0.002800 -0.001683 0.000270 33O 2dz2 -0.026343 0.037240 -0.015357 -0.010847 -0.015975 -0.013027 33O 2dxz -0.006478 0.026613 0.017852 -0.002281 0.003468 0.009765 33O 2dyz -0.011186 -0.012965 -0.018974 0.003071 0.021208 0.016915 33O 2dx2y2 -0.024264 0.020778 -0.030133 -0.008589 -0.034251 -0.007323 33O 2dxy -0.006758 -0.013442 -0.007785 0.017716 0.015317 0.006736 33O 1f0 -0.000256 0.000236 -0.000683 0.000271 0.000696 0.000544 33O 1f+1 0.001337 0.000450 0.003592 0.002363 0.001498 0.001109 33O 1f-1 0.000409 -0.001896 -0.000144 -0.001357 -0.000037 0.000454 33O 1f+2 0.001709 -0.000951 -0.001790 0.000532 -0.002235 -0.000597 33O 1f-2 0.000776 0.001670 -0.001067 -0.001730 0.000490 0.000387 33O 1f+3 0.001463 -0.000040 0.000210 0.000462 -0.001364 -0.000240 33O 1f-3 -0.001528 0.001423 -0.000758 -0.000660 0.001379 0.000594 34O 1s -0.001433 0.004988 0.005949 0.005226 -0.012859 0.011530 34O 2s -0.003769 0.011556 0.013020 0.008728 -0.026753 0.025509 34O 3s 0.010996 -0.014155 0.006426 0.054728 -0.036893 -0.002135 34O 4s 0.009088 -0.191545 -0.298207 -0.540387 0.705710 -0.574072 34O 5s -0.680127 1.935405 1.487534 2.243916 -2.416599 3.453147 34O 1pz 0.026363 0.025706 -0.033812 0.011694 0.043342 -0.035426 34O 1px 0.038802 -0.039638 -0.062385 0.008848 0.023115 -0.022563 34O 1py -0.011338 0.028797 -0.022483 0.018543 -0.028882 0.061855 34O 2pz 0.037775 0.066179 -0.124060 0.033465 0.112969 -0.157712 34O 2px 0.032082 0.061212 -0.054212 0.089533 -0.055109 0.121194 34O 2py -0.014199 0.086611 -0.134691 -0.002503 -0.048328 0.149032 34O 3pz -0.120613 -0.176483 0.607414 -0.333397 -0.119580 0.668173 34O 3px -0.595725 1.456823 0.900947 0.563656 -0.234938 1.807338 34O 3py 0.372084 -0.590655 0.824636 -0.259912 0.320599 -1.116083 34O 1dz2 0.000303 0.004093 0.002918 0.003053 0.000040 0.006789 34O 1dxz 0.001257 0.000341 -0.006139 0.004171 -0.003236 0.000186 34O 1dyz 0.002071 -0.001341 0.000656 -0.001700 0.002477 0.000413 34O 1dx2y2 0.002005 -0.007158 -0.002757 -0.002368 -0.000309 -0.012016 34O 1dxy -0.003323 0.002283 -0.005767 0.005714 -0.004782 0.002877 34O 2dz2 0.023427 -0.068117 0.020321 0.003534 0.004442 -0.026806 34O 2dxz -0.013201 -0.007132 0.005034 0.006021 0.001870 -0.000008 34O 2dyz 0.026518 0.000485 -0.017997 0.011465 0.000194 0.001793 34O 2dx2y2 -0.010585 0.020267 0.043283 0.010593 -0.016257 0.063243 34O 2dxy 0.019721 -0.006075 -0.006451 -0.006543 0.011473 -0.029478 34O 1f0 0.000569 0.000304 -0.001947 -0.000652 0.000066 -0.000545 34O 1f+1 0.001190 -0.002705 -0.002318 -0.000015 0.001140 -0.004146 34O 1f-1 -0.000768 0.000978 0.000519 -0.000311 -0.000633 0.000314 34O 1f+2 -0.001381 -0.000076 0.001788 -0.002645 0.002385 -0.002560 34O 1f-2 0.000770 0.000112 -0.001565 -0.000442 -0.000709 0.000803 34O 1f+3 0.000273 -0.001697 -0.002029 0.000386 0.000922 -0.003511 34O 1f-3 -0.000955 0.001811 -0.001103 0.001926 -0.003377 -0.000753 35O 1s 0.000718 0.012272 0.004761 0.003689 0.006815 -0.002870 35O 2s 0.000814 0.026108 0.010379 0.004639 0.015007 -0.006677 35O 3s 0.008839 0.024514 0.014160 0.067746 0.002186 0.000221 35O 4s -0.068992 -0.544427 -0.203839 -0.541851 -0.286525 0.056457 35O 5s 0.004168 0.860671 -0.842390 1.658709 1.486826 0.388191 35O 1pz 0.031708 -0.066813 0.011064 -0.001936 -0.017199 0.014676 35O 1px 0.060782 0.038705 0.035794 0.031947 -0.003737 -0.013059 35O 1py -0.020208 -0.006494 -0.009194 0.011001 -0.056998 -0.051336 35O 2pz 0.081204 -0.205273 0.015188 0.031422 -0.019655 0.083123 35O 2px 0.170462 0.127993 0.029806 0.089472 0.112569 0.020374 35O 2py -0.021442 0.020166 -0.099962 0.057532 -0.137102 -0.053292 35O 3pz -0.482975 0.944839 -0.103434 -0.078075 -0.024959 -0.272918 35O 3px -0.606629 -0.915272 -1.344862 0.090113 -0.087328 0.753389 35O 3py -0.115553 -0.465363 -0.131817 -0.215180 1.109164 0.709431 35O 1dz2 -0.001426 -0.000590 -0.002472 -0.000277 0.000138 0.003644 35O 1dxz 0.002560 -0.006792 0.001485 -0.003676 -0.000489 0.001934 35O 1dyz -0.002280 -0.002349 -0.000253 -0.002526 0.001891 -0.000822 35O 1dx2y2 0.000409 -0.000052 0.006160 -0.005443 0.004151 -0.000960 35O 1dxy -0.001185 0.003979 0.000991 -0.001084 -0.007003 -0.006083 35O 2dz2 -0.014660 0.019866 -0.022564 -0.003798 -0.015134 -0.017365 35O 2dxz -0.001878 0.012353 -0.012252 0.003884 -0.010975 0.017218 35O 2dyz -0.028501 -0.025099 0.008927 -0.025778 0.003382 0.005544 35O 2dx2y2 -0.014996 0.005349 -0.038472 -0.011656 0.010861 0.019487 35O 2dxy -0.007650 -0.005223 -0.055396 -0.008912 0.016422 0.021084 35O 1f0 0.001327 -0.002459 0.000549 -0.000827 -0.000183 0.000508 35O 1f+1 -0.000934 -0.001626 0.000495 -0.001044 -0.000199 -0.001040 35O 1f-1 -0.000147 0.000674 0.000192 0.002348 -0.000527 0.000037 35O 1f+2 0.000306 0.002299 -0.001142 -0.000696 0.000454 -0.000776 35O 1f-2 -0.001762 0.001350 -0.000134 0.000465 0.000884 -0.000832 35O 1f+3 0.000763 -0.001175 0.002349 -0.000994 0.002189 0.000581 35O 1f-3 -0.000840 0.000342 0.000885 0.001596 -0.002407 -0.001494 240 241 242 243 244 245 0.87213 0.87882 0.87979 0.89397 0.89516 0.91118 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.003826 -0.000773 -0.002115 -0.002271 -0.000050 0.000291 0Cu 2s 0.011207 0.003355 0.006794 0.011038 -0.007646 -0.003521 0Cu 3s -0.032081 -0.004636 -0.016721 -0.011609 -0.013657 -0.002084 0Cu 4s -0.045591 -0.023251 -0.033244 -0.084616 0.098871 0.037706 0Cu 5s -0.032503 0.001464 0.209885 0.520722 -1.028772 -0.468530 0Cu 6s -1.746115 -0.690040 -0.899711 -0.268341 0.380951 0.332640 0Cu 1pz 0.005621 0.017975 -0.004934 -0.006104 0.002806 0.008857 0Cu 1px -0.014172 0.003097 -0.008224 0.006041 -0.018639 -0.005003 0Cu 1py -0.005705 0.000613 -0.003492 -0.005822 0.007515 0.007342 0Cu 2pz -0.017337 -0.055296 0.016212 0.018907 -0.008324 -0.029487 0Cu 2px 0.040700 -0.010064 0.023980 -0.018555 0.057006 0.014577 0Cu 2py 0.016913 -0.001834 0.011754 0.017324 -0.024721 -0.021528 0Cu 3pz 0.005274 0.007202 -0.012388 -0.005289 -0.002268 0.034649 0Cu 3px 0.025281 0.006357 0.011188 0.002202 -0.005158 0.010052 0Cu 3py 0.006568 -0.000624 -0.016103 0.005622 0.022988 -0.016521 0Cu 1dz2 -0.024840 -0.023000 0.039751 0.028401 -0.018548 -0.021158 0Cu 1dxz 0.007578 0.025323 -0.013421 0.017362 -0.042814 0.040296 0Cu 1dyz 0.010614 -0.028023 0.005048 -0.026174 -0.025249 0.037288 0Cu 1dx2y2 0.002715 -0.010535 0.029773 0.003552 0.042734 0.046248 0Cu 1dxy 0.013601 -0.005701 -0.031141 0.016139 0.069554 -0.002820 0Cu 2dz2 -0.017075 -0.011603 0.033001 0.020841 -0.009658 -0.009352 0Cu 2dxz 0.014783 0.016960 -0.009634 0.016280 -0.021562 0.022258 0Cu 2dyz 0.014116 -0.002647 -0.005849 -0.028469 -0.022343 0.019501 0Cu 2dx2y2 -0.003704 -0.006240 0.019821 0.002173 0.022866 0.027957 0Cu 2dxy 0.011297 -0.003821 -0.034413 0.019464 0.044768 -0.000942 0Cu 3dz2 0.054705 0.024679 -0.139906 -0.078832 0.026051 0.024834 0Cu 3dxz -0.069906 -0.067534 0.039040 -0.058960 0.057116 -0.086571 0Cu 3dyz -0.114398 -0.084597 0.083997 0.141336 0.123315 -0.049504 0Cu 3dx2y2 0.026788 0.012724 -0.080451 -0.037260 -0.061919 -0.097030 0Cu 3dxy -0.065834 -0.013244 0.169830 -0.103390 -0.161279 -0.001713 0Cu 4pz -0.343544 0.227525 0.274891 -0.064019 -0.016840 -0.330803 0Cu 4px -0.638627 -0.020039 -0.280487 0.242499 -0.297550 -0.282167 0Cu 4py -0.316160 0.258116 0.478903 -0.462805 -0.304929 0.676619 0Cu 4dz2 0.693816 0.303302 -1.101191 -0.954585 0.528831 -0.457620 0Cu 4dxz -0.721012 0.526286 0.158054 0.281543 -0.406115 0.925494 0Cu 4dyz 1.341601 2.907141 -3.210130 -1.598330 -0.104326 0.569870 0Cu 4dx2y2 0.035048 0.283372 -0.563588 -0.895411 0.177405 0.814932 0Cu 4dxy 0.398476 1.974221 -0.456791 -2.076837 0.867588 0.381491 0Cu 1f0 0.000525 0.000887 -0.000949 -0.001179 0.000811 -0.000390 0Cu 1f+1 0.000692 -0.000346 0.000229 0.000505 0.000095 -0.000501 0Cu 1f-1 -0.000183 0.001806 -0.000505 -0.001821 -0.000142 0.001107 0Cu 1f+2 0.000891 0.000923 -0.000005 -0.000596 -0.000250 -0.001015 0Cu 1f-2 -0.000798 -0.001655 0.002566 0.002332 0.000184 -0.000206 0Cu 1f+3 0.000742 0.001054 0.000442 0.000464 -0.000940 0.000442 0Cu 1f-3 0.000870 0.000771 -0.002357 -0.000699 0.000332 -0.000522 1Cu 1s 0.003802 0.001684 0.001765 0.002041 0.000499 0.000198 1Cu 2s -0.011474 -0.004979 -0.005771 -0.008610 -0.009968 -0.002938 1Cu 3s 0.031293 0.014026 0.013782 0.012646 -0.010238 -0.002339 1Cu 4s 0.048639 0.020393 0.028569 0.058524 0.116190 0.032732 1Cu 5s 0.012650 -0.213654 -0.112185 -0.299832 -1.130538 -0.413506 1Cu 6s 1.754840 0.372807 1.022390 0.210530 0.510655 0.373581 1Cu 1pz 0.006841 -0.015738 0.010262 -0.005028 -0.003887 -0.005711 1Cu 1px -0.013559 -0.009635 -0.003896 0.001282 0.019323 0.005160 1Cu 1py -0.005239 -0.004329 -0.001895 -0.003844 -0.008798 -0.007822 1Cu 2pz -0.021030 0.048968 -0.030712 0.015517 0.011759 0.019779 1Cu 2px 0.038821 0.028641 0.010743 -0.004093 -0.059053 -0.015096 1Cu 2py 0.015469 0.013776 0.006432 0.010775 0.028327 0.022823 1Cu 3pz 0.005224 -0.012838 -0.004210 -0.004078 0.000305 -0.033711 1Cu 3px 0.025293 0.007010 0.011511 0.002109 0.005262 -0.009535 1Cu 3py 0.006505 -0.008983 -0.009673 0.011941 -0.020175 0.017694 1Cu 1dz2 0.024726 -0.042195 -0.009914 -0.022482 -0.025194 -0.029195 1Cu 1dxz -0.011934 0.029942 -0.007441 -0.009524 -0.044713 0.044762 1Cu 1dyz -0.009442 -0.020562 0.017951 0.030535 -0.018842 0.035890 1Cu 1dx2y2 -0.000175 -0.027574 -0.016467 -0.012937 0.040836 0.045370 1Cu 1dxy -0.014350 0.013933 0.021236 -0.033736 0.066200 -0.004430 1Cu 2dz2 0.016948 -0.031028 -0.013619 -0.017566 -0.014968 -0.018325 1Cu 2dxz -0.017480 0.020466 -0.005023 -0.012702 -0.024059 0.027818 1Cu 2dyz -0.014405 0.003318 0.006848 0.031984 -0.015142 0.016645 1Cu 2dx2y2 0.004444 -0.016463 -0.012111 -0.007324 0.022326 0.027621 1Cu 2dxy -0.012725 0.018113 0.024068 -0.030796 0.042058 -0.003205 1Cu 3dz2 -0.051882 0.107243 0.081116 0.072976 0.044970 0.080069 1Cu 3dxz 0.080219 -0.079443 0.022925 0.054049 0.062101 -0.110249 1Cu 3dyz 0.119435 -0.137742 0.010578 -0.152468 0.084625 0.003632 1Cu 3dx2y2 -0.028559 0.051887 0.056264 0.047481 -0.050933 -0.088819 1Cu 3dxy 0.073464 -0.116800 -0.095720 0.142105 -0.141932 0.021465 1Cu 4pz -0.310659 0.042970 0.368551 -0.085540 0.039603 0.424024 1Cu 4px -0.627503 -0.241287 -0.228355 0.122401 0.340575 0.288506 1Cu 4py -0.274420 0.076064 0.480030 -0.524438 0.207179 -0.706170 1Cu 4dz2 -0.686057 1.020012 0.510393 0.790403 0.812105 -0.659134 1Cu 4dxz 0.675624 0.224016 -0.472707 -0.245865 -0.511463 0.850119 1Cu 4dyz -1.531146 4.373698 0.045270 1.551867 0.426884 -0.516560 1Cu 4dx2y2 -0.061698 0.665770 0.197069 0.902602 0.410767 0.621895 1Cu 4dxy -0.509310 1.788299 -1.166715 1.773163 1.315279 -0.016456 1Cu 1f0 0.000559 -0.001346 0.000092 -0.000885 -0.001110 0.000541 1Cu 1f+1 0.000665 0.000423 -0.000107 0.000523 0.000027 0.000389 1Cu 1f-1 -0.000100 -0.001581 0.000954 -0.001705 -0.000214 -0.000872 1Cu 1f+2 0.000935 -0.000576 0.000587 -0.000600 0.000143 0.000863 1Cu 1f-2 -0.000877 0.002928 0.000523 0.002192 0.000520 -0.000328 1Cu 1f+3 0.000787 -0.000344 0.000912 0.000271 0.001035 -0.000250 1Cu 1f-3 0.000906 -0.002140 -0.000976 -0.000571 -0.000565 0.000911 2C 1s 0.000955 0.004206 -0.002100 -0.000292 0.003453 0.000315 2C 2s 0.004550 0.007373 -0.006528 -0.000196 0.010589 0.001806 2C 3s -0.111695 0.074350 0.119414 -0.056515 -0.141710 -0.061931 2C 4s 0.631486 -0.793168 -0.585879 0.420851 0.623881 0.388501 2C 5s 0.123628 -3.565523 0.064884 1.251258 -3.548486 -0.336583 2C 1pz -0.023671 -0.037146 -0.010780 -0.020035 -0.089110 -0.079035 2C 1px 0.064989 0.024896 0.054524 0.090987 -0.081389 0.056805 2C 1py -0.051224 0.021623 0.078492 0.008880 -0.035000 0.049737 2C 2pz 0.186654 -0.382173 -0.237608 0.028172 -0.035910 -0.069441 2C 2px 0.278438 0.030078 0.091239 0.296097 -0.235160 -0.002321 2C 2py -0.151161 -0.002510 0.248693 0.053494 0.021793 0.250208 2C 3pz 0.405599 -1.200827 -0.228556 0.298953 -0.883436 -0.214687 2C 3px 0.040287 -0.141189 -0.347140 0.488821 -0.518809 0.130556 2C 3py -0.439997 -0.360100 0.273198 0.206258 -0.553615 0.109058 2C 1dz2 0.000057 0.001239 -0.000436 0.002268 0.002150 0.003453 2C 1dxz 0.002596 -0.003161 -0.001767 -0.004773 -0.001033 -0.000969 2C 1dyz 0.002278 -0.001207 -0.003456 0.002240 0.001367 0.001092 2C 1dx2y2 0.000562 0.001475 0.001875 -0.001204 -0.002966 0.000193 2C 1dxy 0.000041 -0.000996 -0.002318 -0.004175 0.002054 -0.003901 2C 2dz2 -0.125959 -0.051512 0.145267 -0.185404 -0.134892 -0.150131 2C 2dxz -0.317469 0.212153 0.218707 0.155530 -0.031191 0.326623 2C 2dyz 0.178297 -0.011596 0.101832 0.075374 -0.429890 -0.130394 2C 2dx2y2 0.321878 0.003647 -0.079039 0.297289 -0.191965 -0.014647 2C 2dxy -0.091375 -0.136373 -0.335590 -0.184593 0.093915 -0.195820 2C 1f0 0.010978 -0.001161 0.006058 0.011372 -0.007134 0.003749 2C 1f+1 -0.005221 -0.003642 -0.009435 -0.005348 -0.001724 -0.009173 2C 1f-1 -0.004682 -0.002428 -0.003183 -0.002795 0.004070 0.002719 2C 1f+2 -0.013938 0.000038 -0.000847 -0.003780 0.014791 0.007588 2C 1f-2 -0.002184 0.001146 -0.004206 0.009747 0.011674 0.010083 2C 1f+3 -0.003534 0.005624 0.014775 0.000278 -0.016626 -0.001295 2C 1f-3 0.017797 -0.004902 -0.010388 0.003980 0.000141 -0.004980 3C 1s 0.000577 -0.004952 0.001458 0.000667 0.001631 0.002242 3C 2s 0.002359 -0.010495 0.004078 0.000139 0.005586 0.006100 3C 3s -0.047381 0.001410 -0.061828 0.101768 -0.133766 -0.045783 3C 4s 0.249558 0.347851 0.185741 -0.618011 0.780626 0.172784 3C 5s 0.326968 4.299189 0.053903 -1.681341 -2.105680 -2.176066 3C 1pz -0.053867 0.022041 -0.061518 0.073834 -0.028105 0.005656 3C 1px 0.064928 -0.065373 -0.006367 -0.039501 -0.050104 -0.017212 3C 1py 0.006865 -0.060733 0.001031 -0.006133 0.068412 0.061058 3C 2pz -0.208547 0.104703 -0.221274 0.202331 0.045057 0.135384 3C 2px 0.240802 -0.189315 0.003836 -0.112076 0.024165 -0.240927 3C 2py -0.059442 -0.331220 -0.177696 0.269441 0.022444 0.151022 3C 3pz 0.134318 0.600315 -0.380576 0.278859 -0.304950 -0.136639 3C 3px -0.206404 -0.091721 -0.341907 -0.264631 -0.327198 -0.503588 3C 3py -0.250151 -1.310830 -0.227901 0.668020 0.467468 0.528507 3C 1dz2 0.002693 -0.002046 -0.001745 -0.000084 -0.002663 -0.001608 3C 1dxz 0.000125 0.003046 -0.001908 0.001672 0.001298 -0.000648 3C 1dyz -0.002554 0.001769 -0.000567 0.004021 -0.001512 -0.003469 3C 1dx2y2 -0.001274 0.001190 0.000031 0.003071 0.000223 -0.004836 3C 1dxy 0.000684 -0.001276 -0.003454 -0.002123 -0.005822 0.008090 3C 2dz2 0.174124 -0.286580 0.012439 -0.048914 0.078921 -0.146618 3C 2dxz -0.261535 0.191426 -0.261749 0.296244 -0.165498 0.307771 3C 2dyz -0.050935 -0.239579 -0.267032 0.082550 0.152089 0.292212 3C 2dx2y2 0.017668 0.089554 0.210121 -0.345557 0.087304 0.238896 3C 2dxy -0.034341 0.175782 0.082098 0.227031 0.342501 -0.018862 3C 1f0 -0.004453 0.009157 0.003580 -0.004074 0.001900 0.011038 3C 1f+1 0.008609 -0.004407 0.018369 -0.020297 0.016860 -0.002273 3C 1f-1 0.006279 -0.006808 -0.006599 0.000447 0.005956 0.002102 3C 1f+2 -0.001173 0.004090 -0.000187 0.002850 -0.010300 -0.000302 3C 1f-2 -0.003118 -0.001219 -0.009604 0.010561 0.006021 0.006200 3C 1f+3 -0.009079 0.014232 -0.002962 0.000350 -0.001709 0.013583 3C 1f-3 -0.003257 -0.001976 -0.007714 0.003506 0.004588 0.014704 4C 1s 0.001476 -0.003127 -0.011921 0.006153 0.001837 0.003689 4C 2s 0.002496 -0.007650 -0.028976 0.014580 0.005234 0.009321 4C 3s 0.139694 0.013624 -0.087025 0.036996 0.026688 0.010916 4C 4s -1.395945 -0.046986 1.942444 -0.731548 -0.575593 -0.273598 4C 5s -0.941501 -1.240494 3.596529 -1.570413 -0.337847 -0.634086 4C 1pz 0.024852 -0.019512 -0.005369 0.006273 0.043637 0.020676 4C 1px 0.031425 -0.023131 0.026281 -0.015072 -0.003264 -0.013830 4C 1py 0.025605 -0.027080 0.013372 0.002134 0.030417 -0.003038 4C 2pz -0.377394 -0.281745 0.255765 -0.489540 -0.343871 -0.316454 4C 2px 0.413267 0.604185 0.744931 0.857009 -0.122787 0.502113 4C 2py -0.069404 0.063609 0.511662 -0.006536 -0.216461 0.017224 4C 3pz -0.026997 -4.908162 -0.008911 0.965270 -2.403527 -0.059487 4C 3px 1.653797 -0.507194 1.783458 1.263943 -0.400614 0.525561 4C 3py 1.173557 -3.215021 0.632312 0.766015 -1.715472 -0.005209 4C 1dz2 -0.001507 -0.002356 -0.007372 -0.005153 -0.001250 -0.003776 4C 1dxz 0.012500 0.006326 0.002733 0.010068 0.001607 0.008434 4C 1dyz -0.001039 0.000144 -0.001656 0.002885 -0.006610 -0.001831 4C 1dx2y2 -0.006505 0.005471 0.013954 -0.005666 -0.004968 -0.003134 4C 1dxy -0.002103 0.006859 0.006455 0.003370 -0.001613 0.000990 4C 2dz2 -0.065143 -0.167224 -0.241207 -0.145870 -0.041453 -0.226110 4C 2dxz 0.175943 0.266573 0.072740 0.441000 -0.018731 0.243345 4C 2dyz -0.057812 0.170093 0.315414 -0.171630 -0.226472 -0.086036 4C 2dx2y2 0.039087 -0.011437 0.205700 0.033349 -0.153558 -0.086912 4C 2dxy -0.194793 0.123000 0.170050 0.122198 0.021897 0.043726 4C 1f0 0.005397 0.000870 -0.015297 0.006591 0.006872 0.002155 4C 1f+1 0.023536 0.002735 -0.021618 0.011596 0.004030 0.005255 4C 1f-1 0.006593 -0.010361 -0.010699 -0.007928 0.006226 -0.001133 4C 1f+2 -0.011227 -0.012702 0.009222 -0.025130 -0.011843 -0.016652 4C 1f-2 0.005134 0.003884 0.006112 0.012217 0.000235 0.006937 4C 1f+3 -0.003972 -0.012474 -0.005807 -0.020388 -0.000382 -0.010339 4C 1f-3 0.006182 -0.012062 -0.032229 -0.008981 0.008440 -0.004454 5C 1s 0.006612 -0.002166 0.001043 -0.004653 0.006386 0.003873 5C 2s 0.016836 -0.005897 0.000921 -0.010058 0.016114 0.010900 5C 3s -0.011127 -0.021606 0.153638 -0.117986 -0.083058 -0.100210 5C 4s -0.624234 0.639594 -1.482745 1.263660 0.127792 0.206621 5C 5s -1.442926 2.458470 -1.908207 1.672660 1.523405 0.743445 5C 1pz -0.015036 0.010315 -0.002035 -0.028658 -0.017323 -0.011534 5C 1px 0.031601 0.026267 0.036444 0.024842 0.045491 -0.036821 5C 1py 0.021929 -0.017131 -0.021019 0.035053 -0.022632 -0.013285 5C 2pz -0.466032 0.315130 -0.137633 0.321470 -0.020403 -0.357329 5C 2px 0.979235 -0.228814 -0.032538 -0.477701 -0.603163 0.698985 5C 2py 0.367546 -0.337247 0.243718 -0.369013 0.126214 0.315208 5C 3pz -0.673406 3.378270 -0.138259 -0.842831 -0.053107 -1.082057 5C 3px 2.019702 1.694003 0.407932 -1.925156 -0.447827 0.668554 5C 3py -0.002806 -4.957911 1.363247 0.781067 0.287946 1.390008 5C 1dz2 0.001220 0.001550 0.002700 -0.000755 0.004339 -0.005887 5C 1dxz 0.004038 -0.000749 0.002356 -0.007590 -0.003712 0.006009 5C 1dyz 0.004275 -0.002162 0.003693 -0.006084 -0.000133 0.005768 5C 1dx2y2 0.004331 -0.000285 -0.010301 0.004474 -0.005716 0.005861 5C 1dxy -0.013544 0.003740 -0.005080 0.010627 0.004699 -0.001648 5C 2dz2 -0.029220 -0.078727 0.201672 -0.068136 0.180139 -0.169678 5C 2dxz -0.015817 -0.063996 -0.096628 -0.075435 -0.171467 0.427268 5C 2dyz 0.281389 -0.105308 0.062730 -0.291926 0.071490 0.123144 5C 2dx2y2 0.028033 0.038735 -0.016757 -0.122411 0.005630 0.287554 5C 2dxy -0.422846 0.229133 -0.025224 0.191149 0.322978 -0.141951 5C 1f0 0.019205 -0.014258 0.001057 -0.013860 -0.013705 0.012509 5C 1f+1 -0.011262 0.000273 0.004525 0.005948 0.007449 -0.015567 5C 1f-1 0.007461 -0.001431 0.000327 -0.005161 -0.003449 0.005141 5C 1f+2 -0.006898 0.001150 0.000800 0.008786 0.004231 -0.009109 5C 1f-2 -0.024273 0.015672 -0.008357 0.025672 0.011478 -0.018455 5C 1f+3 0.000082 -0.005092 0.021645 -0.007321 0.010944 -0.022439 5C 1f-3 -0.002571 0.006035 -0.016214 0.018564 0.002082 -0.001997 6C 1s -0.006248 -0.001691 0.000845 0.004167 0.007958 0.004645 6C 2s -0.016009 -0.003609 0.003631 0.008689 0.019838 0.012452 6C 3s 0.014696 -0.111189 -0.098832 0.131729 -0.065233 -0.079841 6C 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30O 1f-2 -0.002337 0.002990 -0.000040 0.004236 0.003268 -0.002519 30O 1f+3 0.000061 0.000244 -0.002356 -0.000421 -0.003079 0.003037 30O 1f-3 -0.001374 -0.000402 -0.000492 0.002869 0.000101 -0.001575 31O 1s -0.005613 -0.004099 0.002676 0.005702 0.002361 0.018227 31O 2s -0.011210 -0.008440 0.006348 0.016230 0.002856 0.037953 31O 3s -0.015580 -0.010174 -0.009303 -0.077310 0.050402 0.049890 31O 4s 0.399764 0.333671 -0.036564 0.123488 -0.381261 -1.006849 31O 5s -2.624472 -2.533639 0.262085 0.735765 0.587787 3.416401 31O 1pz 0.013790 0.037750 0.041495 -0.072619 0.020125 0.007808 31O 1px 0.001405 -0.044543 0.031283 0.023870 -0.041542 0.003815 31O 1py -0.045917 -0.000103 0.012554 0.035845 0.000679 0.017172 31O 2pz -0.049388 0.033939 0.104775 -0.131386 0.041212 0.138269 31O 2px 0.125202 -0.020300 0.039748 -0.094274 -0.046382 -0.083202 31O 2py 0.021706 0.076742 -0.003836 -0.004371 0.038652 -0.073460 31O 3pz -1.045604 -1.203673 -0.207730 1.893793 -0.430374 -0.281342 31O 3px 1.166978 1.560003 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0.003477 0.000685 0.000155 31O 1f-2 -0.002201 -0.001889 0.002156 0.005029 -0.002067 0.001857 31O 1f+3 0.000171 -0.002110 -0.001635 -0.001089 0.002719 -0.002549 31O 1f-3 -0.001420 0.000081 -0.000762 0.002981 0.000606 0.001576 32O 1s 0.002502 -0.000565 0.004207 -0.001314 -0.001624 0.000124 32O 2s 0.005832 -0.000891 0.009108 -0.002757 -0.006802 -0.000463 32O 3s -0.003727 -0.007441 0.005879 -0.004000 0.053499 0.012630 32O 4s -0.066107 0.058087 -0.179509 0.041199 -0.252056 -0.085637 32O 5s 0.091069 -0.108825 0.278315 -0.040056 0.733617 0.249306 32O 1pz 0.023543 -0.026591 0.004945 -0.005385 -0.014521 -0.009451 32O 1px -0.000439 -0.016401 -0.003758 -0.010194 0.033774 0.011447 32O 1py -0.023042 -0.012596 -0.013506 -0.009880 -0.036206 -0.002135 32O 2pz 0.018467 -0.064726 0.032085 0.000090 0.024272 -0.006649 32O 2px 0.001393 -0.020800 -0.010804 -0.007031 -0.024133 0.003551 32O 2py -0.057185 -0.014265 0.018654 -0.064743 -0.076574 -0.023744 32O 3pz -0.035734 1.009766 -0.333008 0.285529 -0.073542 0.147740 32O 3px -0.182946 0.265695 -0.116004 -0.161117 -0.102808 -0.086021 32O 3py 0.212307 0.065351 -0.259617 0.530485 0.669638 0.221708 32O 1dz2 0.001103 -0.002647 0.000256 -0.002183 -0.001871 0.000152 32O 1dxz -0.003901 0.003962 -0.000252 -0.001083 -0.000071 -0.002659 32O 1dyz 0.000291 -0.005316 0.001525 -0.000229 0.000651 -0.000291 32O 1dx2y2 -0.000077 0.002964 -0.000701 0.001520 -0.000543 -0.000964 32O 1dxy -0.000148 -0.001233 0.003707 -0.000066 0.001633 0.000127 32O 2dz2 0.003007 0.010999 0.002863 0.002564 0.009428 -0.006016 32O 2dxz -0.028407 0.000980 0.020333 -0.007584 0.035049 0.000509 32O 2dyz -0.003374 0.007348 -0.017134 0.007796 0.004543 0.009822 32O 2dx2y2 -0.006375 0.013407 -0.001251 0.008381 -0.053145 -0.008751 32O 2dxy -0.009771 0.020646 0.028544 -0.033221 -0.008979 -0.027195 32O 1f0 -0.000054 0.000531 0.000290 0.000153 0.001054 -0.000060 32O 1f+1 0.000025 0.000813 -0.000116 0.001053 -0.000074 -0.000748 32O 1f-1 -0.000230 0.000663 -0.000841 0.001749 0.001267 0.000405 32O 1f+2 -0.000481 0.000508 -0.000072 0.000192 -0.000302 0.000300 32O 1f-2 0.000369 -0.001256 -0.000565 -0.001524 -0.000862 0.000702 32O 1f+3 0.000064 0.000358 -0.000124 -0.000112 0.000369 -0.000519 32O 1f-3 -0.000737 0.000152 0.001068 0.000804 0.000036 0.000095 33O 1s -0.008746 -0.003634 -0.001512 -0.010505 0.003112 0.006332 33O 2s -0.018587 -0.005141 -0.003666 -0.024080 0.004768 0.014278 33O 3s -0.014899 -0.060225 0.006851 0.021047 0.041282 -0.011716 33O 4s 0.546234 0.400108 0.024163 0.386322 -0.363789 -0.240902 33O 5s -3.123345 -0.050367 -0.451718 -2.329531 1.344120 1.826367 33O 1pz 0.044308 0.018779 -0.013448 0.044755 0.015011 -0.012203 33O 1px 0.000333 0.075949 -0.034288 -0.024279 0.004565 0.027000 33O 1py 0.064244 0.065200 -0.019854 0.003538 0.012924 -0.034657 33O 2pz 0.037564 0.061761 -0.095378 -0.043472 0.064885 0.086799 33O 2px 0.130467 0.137724 -0.035103 0.101725 -0.002448 -0.067207 33O 2py 0.165910 0.156761 -0.047913 0.011949 0.055033 -0.108697 33O 3pz -1.204473 0.653052 0.108004 -1.296416 -0.347430 0.705651 33O 3px 0.804715 -1.601298 0.920677 1.593632 -0.377924 -1.215911 33O 3py -0.987615 -0.593613 0.008654 -0.159807 -0.457572 0.405460 33O 1dz2 -0.001773 0.002140 -0.003353 0.000642 -0.000415 0.003795 33O 1dxz -0.008510 0.002958 -0.000880 -0.011031 -0.001572 0.008749 33O 1dyz 0.003209 0.003178 0.000712 -0.000157 0.002998 -0.002120 33O 1dx2y2 0.005108 -0.004334 0.003092 0.009792 -0.002300 -0.005869 33O 1dxy -0.004480 -0.003459 -0.004081 0.001801 -0.003067 0.000867 33O 2dz2 -0.021323 0.001229 0.015520 -0.005894 0.007901 -0.016973 33O 2dxz 0.046980 -0.023229 0.024652 0.069902 0.007728 -0.082920 33O 2dyz -0.009039 0.033222 -0.002175 0.017401 -0.001144 -0.009439 33O 2dx2y2 -0.029889 0.035948 0.000267 -0.035699 0.010650 -0.015972 33O 2dxy 0.003581 0.012621 -0.003349 0.037788 -0.011338 0.001827 33O 1f0 0.002021 0.000342 -0.000458 0.001417 -0.001429 -0.002204 33O 1f+1 -0.000219 -0.000954 0.000720 0.002725 -0.002382 -0.001844 33O 1f-1 -0.001621 -0.000375 -0.000290 0.001607 0.000820 -0.001640 33O 1f+2 -0.002240 0.001428 -0.001631 -0.005114 0.000459 0.005279 33O 1f-2 -0.000799 -0.001736 0.002872 -0.000306 0.000761 -0.001130 33O 1f+3 -0.003253 0.000181 0.000110 -0.001942 0.001086 0.000551 33O 1f-3 0.001490 0.000690 0.001361 0.000926 0.000474 -0.001761 34O 1s 0.002318 0.007690 -0.002801 -0.006893 0.012727 -0.010146 34O 2s 0.004471 0.014738 -0.008645 -0.016191 0.027151 -0.021909 34O 3s 0.007614 0.048211 0.048847 0.015644 0.023003 -0.008276 34O 4s -0.175939 -0.499461 -0.140663 0.155790 -0.649975 0.444036 34O 5s 1.227636 0.745910 0.514630 -0.331342 2.096780 -1.793269 34O 1pz -0.016926 -0.060439 0.054478 -0.009058 0.018404 0.021798 34O 1px -0.014092 0.055058 0.055237 0.014511 0.006942 0.030403 34O 1py 0.006381 0.064109 -0.017949 -0.022599 -0.002885 -0.010497 34O 2pz -0.039118 -0.186068 0.145417 0.006049 0.043427 0.029663 34O 2px 0.086275 0.130208 0.057366 -0.026958 0.134508 -0.098026 34O 2py -0.033791 0.147462 -0.013915 -0.043927 -0.031190 0.028344 34O 3pz 0.251764 0.944747 -0.634475 -0.057655 -0.566996 0.208217 34O 3px 1.014177 -1.460329 -0.647358 -0.529550 0.356141 -0.334548 34O 3py 0.076776 -0.326871 0.169846 0.200836 0.307312 0.072535 34O 1dz2 0.003353 -0.000617 -0.003269 -0.003083 0.002157 -0.003530 34O 1dxz -0.004114 -0.006472 -0.001151 -0.000312 0.004272 -0.004076 34O 1dyz 0.001016 0.000991 -0.000020 0.001493 0.000891 0.001645 34O 1dx2y2 -0.007099 0.001381 0.004207 0.003542 -0.006054 0.001073 34O 1dxy -0.001354 0.001915 -0.000070 -0.000568 -0.002304 -0.006063 34O 2dz2 -0.004224 0.028498 0.010627 -0.000720 0.009281 0.021100 34O 2dxz -0.005583 0.001867 -0.009515 -0.004159 0.003421 -0.007247 34O 2dyz 0.011762 0.027933 -0.009527 -0.014945 0.016330 -0.030295 34O 2dx2y2 0.043867 -0.016774 -0.042009 -0.020619 0.030552 -0.030468 34O 2dxy -0.026171 0.004118 0.016207 -0.002950 -0.009387 -0.012754 34O 1f0 -0.000977 -0.001412 -0.001067 -0.000968 -0.000379 -0.001661 34O 1f+1 -0.002729 0.000632 0.001389 0.000696 -0.001920 0.000926 34O 1f-1 0.000329 -0.000104 -0.000655 -0.001694 0.000401 0.000056 34O 1f+2 0.000660 -0.000161 0.000591 -0.002188 0.000245 -0.000054 34O 1f-2 0.000248 0.001073 -0.001303 -0.000594 0.000665 -0.001931 34O 1f+3 -0.002936 0.000634 0.002657 0.000811 -0.002965 0.000918 34O 1f-3 0.000239 -0.001578 0.000057 -0.001816 0.000764 -0.004254 35O 1s 0.006816 -0.001528 0.008502 0.005522 0.007347 -0.007169 35O 2s 0.011990 -0.004338 0.019847 0.012725 0.014563 -0.017530 35O 3s 0.065108 0.014358 -0.027704 -0.009589 0.032169 0.028495 35O 4s -0.610901 -0.135173 -0.269471 -0.173482 -0.525202 0.135721 35O 5s 1.938149 1.732131 2.104399 0.748776 2.440947 -0.618378 35O 1pz -0.018570 0.003071 -0.049075 -0.000177 -0.014108 -0.031884 35O 1px 0.057139 -0.035005 -0.028913 -0.023430 0.000246 0.029299 35O 1py 0.014145 -0.004801 -0.030203 -0.043404 -0.039978 0.027745 35O 2pz -0.069293 0.036459 -0.094830 0.048783 0.001676 -0.090312 35O 2px 0.153319 -0.036021 0.133887 0.053424 0.109505 -0.005721 35O 2py 0.010183 0.032319 -0.021602 -0.054190 -0.088750 0.040731 35O 3pz 0.111413 0.041467 0.705934 -0.319734 -0.336836 0.156225 35O 3px -0.777705 1.736492 1.616753 0.465671 0.811746 -0.833225 35O 3py 0.039018 0.576746 1.283941 0.602449 0.887300 -0.329160 35O 1dz2 0.000142 0.004891 0.007878 0.002123 0.004537 -0.006933 35O 1dxz -0.000969 0.000425 0.000554 -0.001515 0.003892 -0.001302 35O 1dyz 0.000163 -0.001244 -0.001172 0.000956 0.001653 0.000682 35O 1dx2y2 0.005472 -0.004412 -0.008686 -0.002257 -0.003136 0.002299 35O 1dxy -0.003068 -0.005324 -0.010959 -0.005797 -0.006198 0.002487 35O 2dz2 0.003386 -0.022575 -0.045319 -0.036453 -0.047258 0.034248 35O 2dxz -0.010819 -0.001468 0.033189 -0.003286 0.011311 0.000292 35O 2dyz -0.007984 0.012936 -0.011615 -0.010065 0.002964 -0.028954 35O 2dx2y2 -0.008921 0.033727 0.034993 0.003342 0.017422 -0.012910 35O 2dxy -0.029394 0.020082 0.051828 0.018409 0.013059 0.006547 35O 1f0 0.000262 0.001183 0.000746 -0.000628 0.001818 -0.000187 35O 1f+1 0.000813 0.000328 -0.002971 -0.000181 -0.002458 -0.001189 35O 1f-1 0.001298 0.000718 -0.001016 -0.001463 -0.000040 0.001739 35O 1f+2 -0.000644 -0.001112 0.001462 0.001626 -0.000227 -0.001468 35O 1f-2 0.000519 0.000014 -0.001140 0.001015 -0.000251 -0.001071 35O 1f+3 0.002299 -0.000251 -0.001606 0.000563 -0.000672 -0.000643 35O 1f-3 -0.000314 -0.000962 -0.004601 -0.001391 -0.003088 0.000234 246 247 248 249 250 251 0.91370 0.91629 0.92247 0.93991 0.95454 0.95706 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.001376 -0.000453 0.003001 0.000082 0.000174 -0.004015 0Cu 2s -0.004744 0.001952 -0.013155 -0.003212 -0.001463 0.003753 0Cu 3s 0.010342 -0.002744 0.017807 -0.004367 -0.000149 -0.047419 0Cu 4s 0.027173 -0.013877 0.095263 0.039062 0.014799 0.049704 0Cu 5s -0.126928 0.059949 -0.840305 -0.945797 -0.295442 -2.510429 0Cu 6s -0.478725 0.025747 0.123404 0.132156 0.014056 0.070355 0Cu 1pz -0.009625 -0.013043 0.010929 -0.004506 0.005434 0.001570 0Cu 1px -0.006866 -0.003537 -0.007070 -0.006422 -0.000739 0.002504 0Cu 1py 0.004592 0.003361 0.000103 0.006859 0.004161 0.004477 0Cu 2pz 0.028529 0.039499 -0.032796 0.013580 -0.015383 -0.005717 0Cu 2px 0.020329 0.010753 0.020079 0.020789 0.002970 -0.005471 0Cu 2py -0.015598 -0.010114 0.001206 -0.021543 -0.013373 -0.013688 0Cu 3pz 0.016828 0.005797 -0.010714 0.005061 -0.019578 0.010661 0Cu 3px 0.009194 0.001361 0.017355 -0.013674 -0.010677 -0.030903 0Cu 3py 0.021496 -0.001893 -0.024098 0.004778 0.009427 -0.003744 0Cu 1dz2 -0.003566 -0.038428 -0.019310 -0.045408 -0.024756 -0.051759 0Cu 1dxz 0.013830 0.022333 -0.030248 -0.021949 0.004399 -0.080920 0Cu 1dyz 0.021938 0.001190 -0.002497 -0.103038 0.008377 -0.000834 0Cu 1dx2y2 0.011271 -0.001798 0.056335 0.009251 0.002745 0.116320 0Cu 1dxy 0.052225 -0.003688 -0.017650 -0.012021 0.006294 0.069804 0Cu 2dz2 0.000053 -0.040596 -0.009760 -0.017143 -0.022233 -0.026431 0Cu 2dxz 0.008767 0.023474 -0.012613 -0.013715 0.007353 -0.038440 0Cu 2dyz 0.004654 -0.012076 -0.001338 -0.054541 0.004637 0.000764 0Cu 2dx2y2 0.002142 -0.002760 0.030231 0.001515 0.000935 0.055262 0Cu 2dxy 0.025203 -0.008086 -0.009272 -0.001555 0.001421 0.044230 0Cu 3dz2 -0.006884 0.239150 0.021866 -0.003115 0.128834 0.134528 0Cu 3dxz -0.038158 -0.109046 0.003117 0.068737 -0.062505 0.171388 0Cu 3dyz 0.051555 0.182047 0.002437 0.094868 -0.008185 0.019273 0Cu 3dx2y2 0.031253 0.026838 -0.079166 -0.010633 -0.001927 -0.246949 0Cu 3dxy -0.053929 0.077843 0.034368 -0.055877 0.006772 -0.207274 0Cu 4pz -0.709089 -0.646863 0.589573 -0.252543 0.968691 -0.237083 0Cu 4px -0.441363 -0.175807 -0.435922 0.132210 0.361373 1.027609 0Cu 4py -0.187281 0.202752 0.475925 0.190427 -0.067432 0.425450 0Cu 4dz2 -0.177328 -0.837696 0.504724 -0.937196 -0.233360 -1.188064 0Cu 4dxz 0.389111 -0.310618 0.206292 -0.016259 0.330326 -1.743564 0Cu 4dyz -1.388451 -4.647742 1.154392 -2.272517 0.031606 0.159792 0Cu 4dx2y2 -0.695009 -0.765375 0.322830 0.582204 0.329834 2.450180 0Cu 4dxy 0.400199 -1.644536 -0.016786 -0.277010 0.034114 0.829969 0Cu 1f0 0.000301 -0.000849 -0.000053 -0.000802 -0.000216 -0.000698 0Cu 1f+1 0.000635 0.000638 -0.000636 0.000168 -0.000258 0.000306 0Cu 1f-1 0.000453 -0.000854 -0.000310 -0.000223 0.000160 0.000152 0Cu 1f+2 0.000283 0.000223 -0.000809 0.000106 0.000342 0.000933 0Cu 1f-2 0.001237 0.002120 -0.001145 0.001696 0.000614 -0.000049 0Cu 1f+3 0.000300 -0.000558 -0.000555 0.000105 -0.000278 0.001131 0Cu 1f-3 -0.000740 -0.001785 0.000246 -0.000605 -0.000279 0.000833 1Cu 1s 0.001351 0.000441 0.002972 -0.000056 -0.000615 -0.004319 1Cu 2s -0.004855 -0.002550 -0.013221 -0.002574 0.001969 0.005902 1Cu 3s 0.009811 0.001565 0.017309 -0.005130 -0.004887 -0.047781 1Cu 4s 0.029301 0.021658 0.097274 0.035067 -0.010214 0.033160 1Cu 5s -0.159818 -0.217166 -0.880604 -0.942757 0.038641 -2.375301 1Cu 6s -0.541838 0.065688 0.080008 0.078824 -0.011647 0.294047 1Cu 1pz 0.009100 -0.014007 -0.011512 0.004662 0.005106 -0.003119 1Cu 1px 0.007620 -0.002164 0.007648 0.007016 -0.001179 -0.003406 1Cu 1py -0.004556 0.001078 0.000179 -0.006590 0.003584 -0.003318 1Cu 2pz -0.026860 0.042886 0.034442 -0.014039 -0.014098 0.010489 1Cu 2px -0.022498 0.006539 -0.021759 -0.022432 0.004156 0.008352 1Cu 2py 0.015334 -0.003219 -0.002049 0.020614 -0.011441 0.010776 1Cu 3pz -0.016774 -0.002204 0.011435 -0.004869 -0.023063 -0.011724 1Cu 3px -0.010200 0.000823 -0.018229 0.012021 -0.008326 0.029668 1Cu 3py -0.019883 0.000343 0.023668 -0.004143 0.007900 -0.006553 1Cu 1dz2 -0.005905 0.033006 -0.019357 -0.045279 0.017646 -0.055650 1Cu 1dxz 0.012151 -0.010997 -0.030832 -0.022417 -0.011290 -0.078898 1Cu 1dyz 0.022177 0.004122 -0.001361 -0.097719 -0.009223 0.002642 1Cu 1dx2y2 0.010089 0.012065 0.056791 0.007882 0.009935 0.112597 1Cu 1dxy 0.050666 0.005265 -0.017271 -0.010538 0.002216 0.062013 1Cu 2dz2 -0.001205 0.038831 -0.009409 -0.019564 0.018635 -0.031272 1Cu 2dxz 0.007449 -0.016989 -0.013444 -0.014093 -0.010704 -0.039829 1Cu 2dyz 0.006797 0.015141 0.000141 -0.056370 -0.005325 0.004230 1Cu 2dx2y2 0.001125 0.009177 0.030845 0.000069 0.005146 0.056681 1Cu 2dxy 0.024653 0.009898 -0.009035 -0.002397 0.003906 0.038054 1Cu 3dz2 0.002720 -0.231301 0.014559 -0.005475 -0.111613 0.161623 1Cu 3dxz -0.032835 0.083612 0.004775 0.070699 0.077394 0.177912 1Cu 3dyz 0.053979 -0.180420 -0.013228 0.069368 0.013083 0.007693 1Cu 3dx2y2 0.039906 -0.051003 -0.077595 -0.007189 -0.024229 -0.255461 1Cu 3dxy -0.043235 -0.085507 0.029039 -0.063849 -0.031023 -0.161785 1Cu 4pz 0.663153 -0.507263 -0.595889 0.243562 1.042418 0.204601 1Cu 4px 0.459040 -0.135654 0.453382 -0.115153 0.264705 -1.104247 1Cu 4py 0.147752 0.054041 -0.452647 -0.177965 -0.073948 0.010473 1Cu 4dz2 -0.172827 0.609295 0.563467 -0.944255 0.071385 -1.101967 1Cu 4dxz 0.428655 0.471621 0.214005 0.018400 -0.476968 -1.671954 1Cu 4dyz -1.416427 4.485067 1.342352 -2.441131 -0.080252 0.176856 1Cu 4dx2y2 -0.676655 0.961104 0.333274 0.507584 -0.079572 2.417842 1Cu 4dxy 0.466534 1.660906 0.048119 -0.348155 0.035194 0.609904 1Cu 1f0 -0.000296 -0.000666 -0.000022 0.000811 -0.000159 0.000629 1Cu 1f+1 -0.000594 0.000670 0.000656 -0.000159 -0.000283 -0.000124 1Cu 1f-1 -0.000481 -0.001024 0.000204 0.000237 0.000123 -0.000222 1Cu 1f+2 -0.000369 0.000468 0.000827 -0.000082 0.000247 -0.000483 1Cu 1f-2 -0.001130 0.001866 0.001177 -0.001721 0.000517 -0.000060 1Cu 1f+3 -0.000286 -0.000653 0.000560 -0.000029 -0.000352 -0.000620 1Cu 1f-3 0.000780 -0.001593 -0.000321 0.000722 -0.000305 -0.000797 2C 1s -0.002123 -0.001985 0.004140 -0.000018 -0.004258 -0.002158 2C 2s -0.005288 -0.003891 0.009596 -0.000895 -0.011137 -0.004736 2C 3s 0.021990 -0.088501 -0.021737 0.104844 0.062816 -0.045378 2C 4s -0.047997 0.591955 -0.195744 -0.580408 -0.286085 0.328180 2C 5s 1.910511 2.968406 -3.023467 -2.859711 0.193670 0.800325 2C 1pz 0.060109 0.011251 -0.011769 0.000836 0.153684 0.020675 2C 1px 0.041965 -0.001345 0.031409 0.043475 0.068928 0.001122 2C 1py -0.042687 -0.027286 -0.076421 -0.068908 -0.046459 0.032297 2C 2pz 0.319314 0.330761 -0.067867 -0.066180 0.664858 0.257514 2C 2px -0.023979 0.063528 0.244215 0.106780 0.196716 0.054455 2C 2py -0.262588 -0.011386 -0.341012 -0.518345 -0.218667 0.265658 2C 3pz 0.670587 0.949306 -0.865911 -0.713492 0.245305 0.191341 2C 3px -0.070069 -0.086285 0.085364 -0.118938 0.143769 0.082809 2C 3py 0.082166 -0.042760 -0.631691 -0.554075 -0.134793 0.241158 2C 1dz2 0.000952 0.005428 -0.006588 -0.003585 -0.009112 0.001093 2C 1dxz -0.007852 -0.005544 0.001807 -0.006072 -0.008487 0.002456 2C 1dyz -0.000201 0.000471 0.003138 0.001483 0.002476 -0.001094 2C 1dx2y2 -0.003208 -0.000374 0.000439 0.002558 -0.000618 0.000944 2C 1dxy -0.002033 -0.000209 0.001326 0.001420 0.001670 0.000371 2C 2dz2 -0.070460 -0.120909 -0.075383 -0.168188 0.289788 0.164309 2C 2dxz -0.007305 -0.111798 -0.304564 -0.226886 -0.058367 0.095338 2C 2dyz 0.210978 -0.000676 0.135756 0.216730 0.765791 0.166603 2C 2dx2y2 0.100651 0.025416 0.319306 0.301483 0.239370 -0.055896 2C 2dxy 0.478211 0.365078 -0.049478 0.261741 0.540758 -0.025838 2C 1f0 -0.009841 -0.014234 0.006889 -0.005064 -0.001330 0.003025 2C 1f+1 0.019853 0.016234 0.000650 0.012046 0.031673 0.001970 2C 1f-1 0.001396 0.005060 -0.007601 -0.020004 0.008224 0.013253 2C 1f+2 -0.006966 -0.005776 -0.011556 -0.009151 -0.026775 -0.007057 2C 1f-2 -0.004941 0.009422 -0.003548 -0.014341 -0.018054 0.001942 2C 1f+3 -0.001339 -0.009925 -0.001808 -0.000742 0.014402 0.005525 2C 1f-3 0.003474 0.007473 0.014495 0.011551 0.006360 -0.001475 3C 1s 0.002082 0.000126 0.001087 0.000935 -0.006186 0.000013 3C 2s 0.003149 0.000900 0.002757 0.003141 -0.016630 0.001200 3C 3s 0.062748 -0.073609 -0.037720 -0.139694 0.096078 0.002416 3C 4s -0.554372 0.492611 0.156550 0.727111 -0.293107 -0.081218 3C 5s -1.819579 1.263900 -0.470787 1.982266 1.089065 -2.087561 3C 1pz -0.033223 -0.029168 -0.117976 0.039085 0.023701 0.028565 3C 1px -0.094160 0.005230 -0.001353 0.017658 0.024748 0.029672 3C 1py -0.050182 0.001647 -0.037238 0.030429 -0.078594 0.022998 3C 2pz -0.338026 -0.065702 -0.403619 0.402214 0.075125 0.147146 3C 2px -0.287884 0.040364 -0.205426 0.179881 0.128858 0.091094 3C 2py -0.008656 -0.108566 -0.255741 -0.074658 -0.324357 0.002279 3C 3pz -0.292823 -0.153055 -0.367226 0.318973 -0.164179 -0.008186 3C 3px -0.504377 0.363074 -0.230106 0.090096 0.187231 0.037294 3C 3py 0.378774 -0.400471 -0.054421 -0.467349 -0.608710 0.717237 3C 1dz2 0.000179 0.001297 0.002805 0.000261 -0.005593 0.000511 3C 1dxz 0.001909 0.000914 -0.001041 0.001589 -0.003963 -0.001380 3C 1dyz -0.001319 -0.000623 -0.005049 0.000326 0.002344 0.002702 3C 1dx2y2 0.004919 0.002092 0.001989 -0.006567 -0.000240 -0.000246 3C 1dxy 0.000300 -0.005418 0.002700 -0.000394 -0.000824 0.001756 3C 2dz2 -0.245563 0.072963 -0.260343 0.107932 -0.179789 0.077403 3C 2dxz -0.066458 -0.309133 -0.221090 0.120902 -0.087917 0.124710 3C 2dyz -0.309647 0.076234 -0.241421 0.275955 -0.455625 -0.012732 3C 2dx2y2 0.231030 0.031561 0.523722 -0.214092 -0.173445 -0.222297 3C 2dxy 0.201984 0.057586 -0.101168 0.030341 -0.224609 -0.150795 3C 1f0 0.012165 -0.005810 0.016271 -0.015294 -0.005057 -0.007047 3C 1f+1 0.007012 0.013308 0.018717 -0.001759 -0.005374 -0.010058 3C 1f-1 -0.008914 0.007152 -0.004966 0.008067 -0.012518 -0.001937 3C 1f+2 0.008683 -0.009384 0.006474 -0.020295 0.006260 0.000777 3C 1f-2 -0.006906 0.005251 -0.012159 0.002727 -0.017584 -0.000776 3C 1f+3 0.006710 -0.008485 0.012222 0.004700 0.001909 -0.003819 3C 1f-3 -0.007909 -0.006451 -0.006958 0.008574 -0.016273 0.000003 4C 1s -0.009431 0.001440 -0.009952 0.000351 -0.003109 0.004366 4C 2s -0.024678 0.000638 -0.025021 0.002857 -0.013018 0.006454 4C 3s 0.099146 0.187789 0.076908 -0.266266 0.204738 0.152768 4C 4s 0.188589 -1.174167 -0.168121 1.478370 -0.739082 -0.648759 4C 5s 0.831466 -1.754740 0.761648 6.124749 2.482396 0.877826 4C 1pz 0.018466 0.039051 -0.001306 -0.023700 -0.020569 0.003170 4C 1px -0.020224 0.026315 0.003390 0.001896 -0.023150 -0.006071 4C 1py 0.037466 0.038988 0.047582 -0.025778 0.013156 -0.020818 4C 2pz 0.036834 -0.426396 0.043607 0.066007 0.673460 0.245322 4C 2px 0.690419 0.764436 -0.415634 0.228476 0.237719 -0.042568 4C 2py 0.310344 0.081665 -0.118642 0.195508 0.524813 0.098872 4C 3pz 1.237270 1.442760 -2.671121 -0.865413 -0.536127 0.781181 4C 3px 1.247138 0.913828 -1.286936 0.038070 0.048695 -0.065891 4C 3py 1.377960 1.940208 -1.963326 -0.321039 -0.169876 0.463564 4C 1dz2 -0.001582 0.001836 -0.000383 -0.010343 0.004147 0.001382 4C 1dxz 0.002767 0.013203 -0.001933 -0.010147 -0.000665 -0.000016 4C 1dyz 0.000835 0.000017 0.000639 0.002309 0.012590 0.008020 4C 1dx2y2 -0.001481 -0.007811 0.002918 0.011316 -0.002122 0.000240 4C 1dxy 0.008330 0.002467 -0.004232 0.007647 0.005685 0.002463 4C 2dz2 -0.002898 -0.346747 0.183287 0.065958 0.107070 -0.151593 4C 2dxz 0.187181 0.278451 -0.093371 -0.078852 0.003581 -0.074742 4C 2dyz -0.117559 -0.226369 0.065141 0.206656 -0.189352 -0.126288 4C 2dx2y2 0.076792 -0.058706 0.234246 0.339171 0.346007 0.019370 4C 2dxy 0.444487 0.177156 -0.182438 0.340312 0.190697 -0.105686 4C 1f0 0.008295 0.018231 -0.004572 -0.010035 0.005415 0.005035 4C 1f+1 -0.006448 0.015465 0.003391 -0.028216 -0.002101 0.011556 4C 1f-1 -0.007173 -0.001160 0.004832 -0.011333 0.007452 0.010107 4C 1f+2 -0.012264 -0.033961 0.013589 0.022172 -0.003203 -0.009824 4C 1f-2 0.007815 0.008712 -0.004364 0.003188 0.004948 0.002040 4C 1f+3 -0.011692 -0.016407 0.009793 -0.001518 -0.001651 0.000248 4C 1f-3 -0.019332 -0.008566 0.007267 -0.027242 -0.006809 0.011028 5C 1s -0.006672 0.005344 -0.007419 -0.000477 0.005455 -0.000293 5C 2s -0.016569 0.012448 -0.018761 -0.004257 0.010902 -0.003222 5C 3s -0.016006 0.061279 0.002632 0.273536 0.050726 0.080081 5C 4s 0.371078 -0.852602 0.416174 -1.290422 -0.359056 -0.274935 5C 5s 1.130955 -1.751420 2.144379 -4.595412 -0.052504 3.576630 5C 1pz 0.007027 0.010619 0.034830 0.021011 -0.049728 -0.003352 5C 1px 0.009952 -0.007508 -0.000013 0.033757 -0.018187 0.003457 5C 1py 0.025539 -0.019270 -0.014630 -0.016331 0.012006 -0.001082 5C 2pz 0.154460 -0.016579 -0.093949 -0.208693 0.249152 0.082812 5C 2px -0.396317 -0.793320 0.398350 0.083068 0.112319 0.210053 5C 2py -0.133914 0.167285 0.020083 0.184404 -0.444282 -0.173181 5C 3pz -1.109301 0.804579 0.232854 0.078070 0.512555 -0.644678 5C 3px -0.881280 -0.332745 0.649677 0.592428 -0.147243 -0.162598 5C 3py 2.037366 -1.327313 -0.091229 -0.365326 0.545592 0.613455 5C 1dz2 -0.003124 0.009967 -0.002202 0.002239 0.001175 -0.003157 5C 1dxz -0.004107 0.002277 0.000330 0.006945 0.003535 -0.002829 5C 1dyz -0.006078 -0.003457 -0.000394 0.003004 -0.015313 -0.001162 5C 1dx2y2 0.001251 -0.006691 0.004137 -0.013592 0.002790 0.006735 5C 1dxy 0.005413 0.004721 -0.004389 -0.002601 -0.004641 0.001867 5C 2dz2 -0.192170 0.071499 -0.303594 0.251873 0.071351 -0.051543 5C 2dxz -0.140317 -0.153445 -0.077250 0.224645 -0.031142 0.024450 5C 2dyz -0.196489 0.130243 0.101221 0.361860 0.015830 -0.114232 5C 2dx2y2 -0.094231 -0.284859 0.147934 -0.031086 0.121870 0.130676 5C 2dxy 0.151307 0.275676 -0.113397 0.070959 0.107232 -0.029136 5C 1f0 -0.007315 -0.006457 0.002052 0.008224 -0.002570 -0.001776 5C 1f+1 0.000193 0.022999 -0.016068 0.014809 0.002221 0.000012 5C 1f-1 -0.000157 -0.004337 0.006225 -0.002371 0.001900 -0.000344 5C 1f+2 0.006270 0.006002 -0.003659 -0.004672 -0.001489 -0.005613 5C 1f-2 0.017395 0.007308 -0.000928 -0.027540 0.000917 -0.006444 5C 1f+3 -0.004527 0.024932 -0.013286 0.023092 0.003694 0.001384 5C 1f-3 0.003913 -0.008112 0.003427 -0.025511 0.000255 0.001193 6C 1s -0.006366 -0.004539 -0.007758 -0.000516 -0.005478 -0.001094 6C 2s -0.015872 -0.010322 -0.019651 -0.004476 -0.011371 -0.007613 6C 3s -0.011481 -0.068141 0.004683 0.277579 -0.035592 0.167024 6C 4s 0.315262 0.804491 0.426571 -1.307160 0.296401 -0.601677 6C 5s 1.036227 1.750292 2.232245 -4.554483 0.363455 4.555896 6C 1pz -0.007002 0.012423 -0.035770 -0.022770 -0.049693 0.001902 6C 1px -0.009700 -0.001652 0.000491 -0.027066 -0.018754 -0.008951 6C 1py -0.024585 -0.016877 0.014331 0.017536 0.010970 -0.012074 6C 2pz -0.136307 0.057869 0.102915 0.196438 0.237349 -0.309392 6C 2px 0.354466 -0.932737 -0.460005 -0.056958 0.082638 -0.278415 6C 2py 0.117135 0.096738 -0.020174 -0.173210 -0.419653 0.513171 6C 3pz 1.047555 1.113512 -0.199296 -0.143663 0.582790 0.594465 6C 3px 0.769065 -0.437012 -0.706045 -0.528487 -0.112261 0.464494 6C 3py -2.023749 -1.751630 0.051355 0.407609 0.462183 -0.789928 6C 1dz2 -0.003058 -0.010894 -0.002650 0.002569 -0.001607 -0.003279 6C 1dxz -0.003634 -0.000682 0.000558 0.006973 -0.003520 -0.002567 6C 1dyz -0.005949 0.004718 -0.000200 0.002572 0.014771 -0.008396 6C 1dx2y2 0.001201 0.007527 0.004396 -0.013616 -0.002388 0.005272 6C 1dxy 0.004954 -0.004805 -0.004660 -0.002690 0.004833 -0.000030 6C 2dz2 -0.190271 -0.096641 -0.319161 0.250143 -0.087021 -0.169174 6C 2dxz -0.128970 0.254455 -0.064428 0.208242 0.040503 -0.105924 6C 2dyz -0.183693 -0.101321 0.103456 0.357881 -0.017884 -0.075514 6C 2dx2y2 -0.085719 0.338606 0.165004 -0.041583 -0.105389 0.144545 6C 2dxy 0.140305 -0.299785 -0.128247 0.084874 -0.105121 0.023899 6C 1f0 0.006628 -0.009149 -0.002691 -0.008010 -0.002518 0.005722 6C 1f+1 0.000205 0.025207 0.017427 -0.015135 0.002142 0.000626 6C 1f-1 -0.000292 -0.005061 -0.006674 0.002541 0.001869 -0.000570 6C 1f+2 -0.006018 0.007987 0.004146 0.004658 -0.000656 0.007823 6C 1f-2 -0.015960 0.012277 0.002045 0.026808 0.002086 0.005369 6C 1f+3 0.004175 0.028248 0.014659 -0.023514 0.003548 -0.003680 6C 1f-3 -0.003239 -0.006575 -0.003484 0.025658 0.000725 -0.001312 7C 1s -0.010105 -0.000011 -0.009995 0.000001 0.003187 0.002038 7C 2s -0.026398 0.002931 -0.025047 0.001856 0.012702 0.001257 7C 3s 0.096490 -0.198673 0.075571 -0.258186 -0.184224 0.151265 7C 4s 0.290968 1.197376 -0.170847 1.465875 0.659712 -0.587801 7C 5s 1.054562 1.790838 0.771022 6.164846 -2.199868 1.080490 7C 1pz -0.017429 0.034650 0.001927 0.025588 -0.021510 -0.005281 7C 1px 0.020519 0.029260 -0.003127 -0.009430 -0.022455 0.009392 7C 1py -0.036771 0.042942 -0.047921 0.021038 0.013461 -0.004717 7C 2pz -0.066581 -0.333996 -0.045132 -0.045013 0.639592 -0.129000 7C 2px -0.697353 0.616513 0.428738 -0.297776 0.218481 0.085684 7C 2py -0.334689 0.080077 0.124505 -0.213237 0.498070 -0.029778 7C 3pz -1.112931 1.221083 2.682409 0.873670 -0.604814 -1.026465 7C 3px -1.245027 0.653889 1.295681 -0.132305 0.022989 0.074463 7C 3py -1.326361 1.742449 2.009520 0.286408 -0.204638 -0.267837 7C 1dz2 -0.001645 -0.002878 -0.000191 -0.009991 -0.004324 0.002785 7C 1dxz 0.002351 -0.011159 -0.002200 -0.009984 0.000915 0.000769 7C 1dyz 0.000922 -0.000155 0.000290 0.002010 -0.011927 0.002756 7C 1dx2y2 -0.000953 0.007335 0.002910 0.011154 0.002356 0.001342 7C 1dxy 0.008854 -0.001696 -0.004311 0.007912 -0.005203 0.000660 7C 2dz2 -0.002370 0.278492 0.193194 0.050189 -0.119530 -0.071680 7C 2dxz 0.172068 -0.216442 -0.103266 -0.058130 -0.001859 -0.048055 7C 2dyz -0.108723 0.196966 0.068961 0.199142 0.182624 -0.125885 7C 2dx2y2 0.084510 0.045518 0.225663 0.340420 -0.335833 0.045940 7C 2dxy 0.457388 -0.147788 -0.182748 0.368454 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33O 2s 0.024247 0.009685 -0.011568 0.032005 -0.004895 0.008406 33O 3s 0.016030 0.072480 -0.017828 0.030161 0.010840 -0.043244 33O 4s -0.536999 -0.549081 0.299338 -0.709312 0.033141 0.111261 33O 5s 1.693307 0.994406 -1.126075 0.718326 0.449433 -0.327186 33O 1pz -0.033276 0.003841 0.020712 0.069060 -0.014655 0.045675 33O 1px 0.015741 -0.062481 0.048072 -0.011149 -0.027850 -0.024617 33O 1py -0.042428 0.001625 0.001958 0.008219 0.004439 0.028060 33O 2pz 0.060035 -0.097524 -0.010509 0.133802 -0.070474 0.050925 33O 2px -0.060320 -0.083852 0.187781 0.070735 -0.073949 -0.079099 33O 2py -0.042126 -0.050982 -0.012755 0.025132 -0.017224 0.033212 33O 3pz 0.026426 -0.972078 -0.403406 -1.317442 0.652130 -0.295771 33O 3px -0.118973 1.890311 -0.321490 0.330822 -0.191176 0.529504 33O 3py -0.227077 0.007656 -0.012024 -0.444024 0.463223 -0.122162 33O 1dz2 -0.004108 -0.003078 0.005329 0.003039 0.000832 0.001715 33O 1dxz 0.004417 -0.006313 -0.003494 -0.001900 0.000861 -0.003279 33O 1dyz 0.001433 0.001157 0.001308 0.003721 0.000212 0.002041 33O 1dx2y2 -0.000278 0.007197 0.002369 -0.000187 -0.004297 0.002311 33O 1dxy -0.003138 0.002713 0.000086 -0.002617 0.002948 0.000301 33O 2dz2 -0.004346 -0.020528 0.021381 -0.007036 0.000824 0.009464 33O 2dxz -0.023044 0.084181 0.019156 0.032139 -0.022043 -0.003670 33O 2dyz -0.026319 0.004649 0.027075 0.015141 0.009158 0.014686 33O 2dx2y2 0.014977 -0.026644 -0.005860 -0.007376 -0.013961 0.008598 33O 2dxy -0.029362 0.032795 0.024501 0.018898 0.004513 0.004005 33O 1f0 -0.000436 0.003169 0.001359 0.002804 -0.001354 -0.001149 33O 1f+1 -0.003532 0.002267 0.001748 0.001813 0.000236 -0.001752 33O 1f-1 -0.000951 0.001979 0.002884 0.001131 -0.000403 0.001534 33O 1f+2 0.001497 -0.005308 -0.001252 -0.004911 0.001326 0.001518 33O 1f-2 0.001071 0.000609 0.001084 0.000353 -0.001035 0.000517 33O 1f+3 0.000678 -0.002636 0.001171 -0.001754 -0.001112 0.001397 33O 1f-3 0.000126 0.000766 0.001114 0.002717 -0.001321 -0.001751 34O 1s 0.003827 0.001110 -0.001043 -0.010263 -0.004201 0.007674 34O 2s 0.010866 0.000018 -0.002523 -0.020801 -0.008937 0.018380 34O 3s -0.038579 0.060895 0.015091 -0.054037 -0.010886 -0.018768 34O 4s 0.029504 -0.310733 -0.026131 0.647479 0.244669 -0.197337 34O 5s -0.041858 0.115705 -1.081618 -0.537646 -0.522832 -0.001070 34O 1pz 0.000687 -0.029460 0.004848 0.001194 -0.017173 0.039341 34O 1px -0.041699 0.044684 0.003384 -0.029420 -0.017606 0.053102 34O 1py -0.052511 -0.005115 0.004654 0.018215 0.027891 -0.057159 34O 2pz -0.000531 -0.117422 0.053566 -0.021932 -0.055447 0.075321 34O 2px -0.086493 -0.038957 -0.088794 0.037522 -0.062257 0.078143 34O 2py -0.130873 0.036465 0.011975 0.086338 0.084351 -0.104182 34O 3pz -0.242093 0.703680 -0.195784 0.152812 0.167512 -0.272679 34O 3px 0.755709 -2.284734 -1.162750 0.855229 0.349194 -1.138740 34O 3py 0.415663 0.541896 0.372292 -0.658086 -0.572032 0.635346 34O 1dz2 -0.002650 -0.005402 -0.003048 0.000280 -0.000513 -0.004621 34O 1dxz 0.001579 -0.006890 0.001587 -0.002179 0.001544 -0.000506 34O 1dyz 0.000075 -0.001931 -0.000511 0.001099 -0.001947 -0.002690 34O 1dx2y2 -0.005314 0.010391 0.006622 -0.001680 -0.001367 0.005071 34O 1dxy -0.002729 -0.002295 -0.001696 0.000410 -0.000187 -0.003038 34O 2dz2 0.004676 0.061549 -0.021497 -0.015137 -0.014752 -0.006089 34O 2dxz -0.015053 0.001211 0.016745 -0.000472 0.010677 -0.008476 34O 2dyz -0.029453 -0.044964 0.007341 0.013882 -0.015468 -0.029933 34O 2dx2y2 0.014993 -0.056179 -0.057600 0.028022 0.013919 -0.016492 34O 2dxy -0.016786 0.043811 0.019170 -0.027437 -0.010080 0.013379 34O 1f0 0.000434 -0.002572 -0.000800 -0.000810 0.000335 -0.001642 34O 1f+1 -0.000194 0.002787 0.000551 -0.004287 -0.001469 -0.000497 34O 1f-1 0.001231 0.000002 -0.001392 0.000410 0.000588 -0.000281 34O 1f+2 0.000302 -0.000815 -0.002880 -0.000379 -0.000387 -0.001351 34O 1f-2 -0.001028 -0.002233 -0.001533 0.002143 0.001100 -0.001642 34O 1f+3 0.001155 0.005115 0.003159 -0.005543 -0.000480 0.001307 34O 1f-3 -0.000527 -0.003283 -0.002332 0.002341 0.000158 0.001420 35O 1s -0.012130 -0.005552 0.012615 0.009329 0.003599 0.005470 35O 2s -0.024818 -0.012639 0.026407 0.020289 0.007373 0.013060 35O 3s -0.035351 0.000995 0.036199 0.029774 0.008469 -0.019872 35O 4s 0.701117 0.226338 -0.740511 -0.463193 -0.175307 -0.118813 35O 5s -3.046491 -0.776097 2.432401 -0.644988 1.157030 0.531180 35O 1pz 0.007568 -0.000356 0.011440 0.051408 -0.042719 0.006277 35O 1px 0.013292 -0.038756 -0.037992 0.041213 0.007621 0.031931 35O 1py -0.012738 0.037031 -0.026766 0.041678 -0.003472 0.030668 35O 2pz -0.016459 0.067665 0.116105 0.148082 -0.154996 -0.020657 35O 2px -0.110996 -0.099399 0.005801 -0.060692 0.048146 0.102007 35O 2py -0.122295 0.166268 0.050749 0.016061 0.002123 0.063934 35O 3pz 0.027318 -0.218538 -0.741525 -1.027177 0.755961 0.170084 35O 3px -1.433530 1.074264 0.883241 -1.602296 0.650051 -0.151369 35O 3py -0.029617 -0.511205 -0.241989 -0.894694 0.569322 -0.231954 35O 1dz2 -0.004367 0.002574 0.001514 -0.003732 0.001613 0.000179 35O 1dxz 0.001401 -0.002050 -0.001115 0.003550 -0.000208 0.000266 35O 1dyz 0.000423 -0.001792 0.000619 0.003347 0.002070 0.001993 35O 1dx2y2 0.009665 -0.004141 -0.006943 0.004061 -0.003831 -0.000153 35O 1dxy 0.004999 -0.002338 0.000143 0.006437 -0.004334 0.002652 35O 2dz2 0.051811 0.000482 -0.000129 0.054301 -0.025303 -0.010725 35O 2dxz 0.007667 0.016622 0.004710 -0.027705 0.012783 0.000281 35O 2dyz 0.013213 -0.022767 -0.033405 0.021377 0.006698 0.000579 35O 2dx2y2 -0.019272 0.010321 0.019560 -0.028627 0.008208 0.002504 35O 2dxy -0.017843 0.005455 0.035146 -0.035934 0.011115 0.006871 35O 1f0 0.001844 -0.002341 -0.001916 0.000633 -0.000588 -0.000088 35O 1f+1 0.001616 0.001027 -0.000229 0.005434 -0.002904 -0.002528 35O 1f-1 0.003073 -0.001810 0.000853 0.002762 -0.003040 0.001157 35O 1f+2 -0.001332 0.000924 0.000494 -0.002299 0.000913 0.000505 35O 1f-2 -0.000479 0.001150 0.001053 0.001531 -0.000287 0.000132 35O 1f+3 0.000137 0.001235 -0.001953 0.001774 0.000673 -0.000275 35O 1f-3 0.000806 0.001271 -0.001060 0.004559 -0.000318 -0.002479 252 253 254 255 256 257 0.95797 0.97391 0.97600 0.98801 0.99327 1.00249 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000930 0.000435 0.002407 -0.001851 -0.002010 -0.000342 0Cu 2s 0.002297 0.000809 -0.010541 0.007970 0.006786 0.001447 0Cu 3s -0.008558 0.007172 0.014357 -0.011293 -0.015498 -0.002128 0Cu 4s -0.007929 -0.022876 0.079102 -0.062124 -0.044194 -0.010834 0Cu 5s -0.337238 0.145306 -0.647598 1.124775 -0.909548 -0.012420 0Cu 6s 0.611764 0.086078 0.170577 0.398111 0.447017 -0.016158 0Cu 1pz 0.002985 0.001232 0.005457 -0.000905 0.006770 0.010191 0Cu 1px 0.005119 -0.003735 -0.003404 0.005277 -0.003707 0.003550 0Cu 1py -0.002309 0.005471 0.001740 0.000603 -0.002056 -0.004995 0Cu 2pz -0.009963 -0.003763 -0.018120 0.002612 -0.022435 -0.030474 0Cu 2px -0.015297 0.012505 0.011501 -0.017121 0.016526 -0.010529 0Cu 2py 0.005597 -0.017233 -0.005560 -0.002476 0.007330 0.013958 0Cu 3pz 0.011897 -0.001920 0.017150 0.001404 0.015499 -0.009356 0Cu 3px -0.005264 -0.011523 -0.012438 0.010240 -0.061427 -0.004487 0Cu 3py 0.022384 0.003941 0.001639 0.007038 -0.011879 0.018483 0Cu 1dz2 -0.013764 0.016736 -0.054506 -0.007983 0.027502 0.025705 0Cu 1dxz -0.017133 0.023787 -0.032236 0.021464 0.019007 -0.039340 0Cu 1dyz 0.007345 -0.028465 0.005128 0.013143 0.059522 -0.025260 0Cu 1dx2y2 0.022276 -0.041524 -0.034711 -0.034162 -0.025021 -0.037141 0Cu 1dxy -0.003601 -0.004308 -0.003516 0.007793 -0.011430 0.038137 0Cu 2dz2 -0.008635 0.015025 -0.046475 -0.015599 0.011411 0.022692 0Cu 2dxz -0.013198 0.012706 -0.022353 0.010547 0.014369 -0.035672 0Cu 2dyz 0.007898 -0.003523 -0.007186 0.002053 0.036379 -0.017373 0Cu 2dx2y2 0.015198 -0.021269 -0.036183 -0.017023 -0.013518 -0.028030 0Cu 2dxy -0.006816 0.009608 -0.010184 0.007760 -0.008689 0.033341 0Cu 3dz2 0.045751 -0.085032 0.248675 0.133461 -0.009291 -0.122733 0Cu 3dxz 0.083930 -0.049161 0.079281 -0.011219 -0.044143 0.199328 0Cu 3dyz -0.049552 -0.030433 0.117578 0.035298 -0.158899 0.075265 0Cu 3dx2y2 -0.099421 0.075772 0.248631 0.021519 0.012274 0.137528 0Cu 3dxy 0.046721 -0.084346 0.106061 -0.056247 0.034116 -0.191107 0Cu 4pz -0.199471 0.134819 -0.130301 -0.086033 0.090778 0.722145 0Cu 4px 0.423481 0.047247 -0.057408 -0.035143 0.987935 0.379617 0Cu 4py -0.925507 0.149145 -0.006663 -0.163840 0.172346 -0.780834 0Cu 4dz2 -0.038207 0.096739 0.140916 0.177431 -0.360085 -0.055538 0Cu 4dxz -0.338816 0.278116 -0.250053 -0.215304 -0.871652 0.389275 0Cu 4dyz 0.182039 -0.470241 0.478317 0.557163 0.626034 0.653131 0Cu 4dx2y2 0.504763 -0.226682 1.092119 0.561714 1.002550 0.123316 0Cu 4dxy -0.281672 -0.160121 0.780851 0.295580 0.211840 -0.189521 0Cu 1f0 -0.000099 0.000050 -0.000908 0.000801 -0.001422 0.000403 0Cu 1f+1 -0.000155 -0.000239 0.001097 -0.000270 0.001547 -0.000676 0Cu 1f-1 0.000322 0.000262 0.000170 -0.000031 0.000220 0.000725 0Cu 1f+2 -0.000611 0.000552 -0.000208 -0.001403 0.002392 0.000556 0Cu 1f-2 0.000124 -0.000054 0.000749 -0.000343 0.000698 0.000528 0Cu 1f+3 -0.000502 0.000251 0.000250 -0.001544 0.002673 -0.000431 0Cu 1f-3 0.000490 0.000622 0.000283 -0.000513 0.001471 0.000099 1Cu 1s -0.000852 0.001536 -0.001812 0.001248 -0.002310 0.000076 1Cu 2s -0.000306 -0.004429 0.009233 -0.006369 0.008289 -0.000664 1Cu 3s -0.011909 0.013019 -0.008599 0.005924 -0.016971 -0.000115 1Cu 4s 0.026639 0.017746 -0.076759 0.055667 -0.057614 0.006828 1Cu 5s -0.744211 -0.240347 0.672534 -1.307674 -0.676562 -0.036606 1Cu 6s -0.524785 0.158609 -0.168543 -0.330778 0.499796 0.056847 1Cu 1pz 0.001623 -0.003197 0.005438 -0.002458 -0.005658 0.011758 1Cu 1px 0.003876 0.005050 -0.002013 0.005113 0.002460 0.003780 1Cu 1py -0.003815 -0.005597 -0.000249 0.001271 0.002046 -0.002577 1Cu 2pz -0.005294 0.010366 -0.018087 0.007709 0.018850 -0.035110 1Cu 2px -0.012395 -0.017082 0.007050 -0.017302 -0.012500 -0.011437 1Cu 2py 0.010245 0.017527 0.000737 -0.004698 -0.007222 0.006165 1Cu 3pz 0.006138 -0.005668 0.018178 -0.001951 -0.013698 -0.011549 1Cu 3px 0.007782 0.018008 -0.010565 0.018780 0.059043 -0.001920 1Cu 3py 0.022767 -0.003070 -0.000110 0.008950 0.011114 0.021524 1Cu 1dz2 -0.010833 -0.006971 0.054248 0.009919 0.029705 -0.024299 1Cu 1dxz -0.017156 0.005769 0.035295 -0.019739 0.026127 0.034292 1Cu 1dyz -0.008947 -0.021421 -0.024257 -0.000029 0.055736 0.017506 1Cu 1dx2y2 0.027609 -0.051711 0.018604 0.038658 -0.027429 0.038838 1Cu 1dxy 0.031038 -0.005018 -0.001926 -0.004981 -0.012222 -0.052272 1Cu 2dz2 -0.004476 -0.005120 0.048143 0.015900 0.013735 -0.021339 1Cu 2dxz -0.003552 0.000973 0.023246 -0.008151 0.018862 0.030970 1Cu 2dyz -0.007740 -0.005451 0.000205 0.005812 0.037692 0.012026 1Cu 2dx2y2 0.009199 -0.035617 0.026621 0.020173 -0.012797 0.029807 1Cu 2dxy 0.024379 0.004101 0.010297 -0.006603 -0.006987 -0.045513 1Cu 3dz2 0.019153 0.017895 -0.263112 -0.125467 -0.009229 0.112640 1Cu 3dxz -0.008985 -0.005338 -0.083148 0.000740 -0.057600 -0.165891 1Cu 3dyz 0.054745 0.005788 -0.098789 -0.066558 -0.152707 -0.048664 1Cu 3dx2y2 -0.010385 0.177158 -0.201361 -0.043256 -0.006504 -0.148950 1Cu 3dxy -0.126767 -0.032676 -0.114683 0.050430 0.021414 0.248971 1Cu 4pz -0.113356 -0.053530 -0.177128 -0.092351 -0.075454 0.817830 1Cu 4px -0.041749 -0.050676 -0.019386 -0.215206 -0.980006 0.334799 1Cu 4py -1.032078 -0.136089 -0.057789 -0.176739 -0.155389 -0.732414 1Cu 4dz2 -0.495416 0.112120 -0.112502 -0.278225 -0.370437 -0.045279 1Cu 4dxz -0.376010 0.132407 0.388679 0.033643 -0.878156 -0.435214 1Cu 4dyz -0.164075 -0.352145 -0.783254 -0.418884 0.584126 -0.750435 1Cu 4dx2y2 0.572818 0.221201 -1.165618 -0.327281 0.982552 -0.066424 1Cu 4dxy 0.567028 0.122023 -0.829230 -0.243671 0.167871 0.134290 1Cu 1f0 0.000227 0.000471 -0.000911 0.001011 0.001264 0.000529 1Cu 1f+1 -0.000235 -0.000285 0.001157 -0.000510 -0.001372 -0.000645 1Cu 1f-1 0.000163 -0.000315 0.000088 -0.000043 -0.000199 0.000611 1Cu 1f+2 -0.000878 -0.000572 -0.000305 -0.001652 -0.002157 0.000354 1Cu 1f-2 0.000042 -0.000327 0.000684 -0.000445 -0.000606 0.000447 1Cu 1f+3 -0.000890 -0.000491 0.000245 -0.001912 -0.002405 -0.000612 1Cu 1f-3 0.000147 -0.000754 0.000192 -0.000710 -0.001369 0.000184 2C 1s 0.006054 0.002662 0.002050 -0.002366 -0.003507 0.003047 2C 2s 0.016316 0.003773 0.005056 -0.003884 -0.010587 0.006913 2C 3s -0.104045 -0.051857 -0.003658 -0.039800 -0.007621 0.001233 2C 4s 0.333277 0.361891 -0.024681 0.269647 0.353315 -0.151173 2C 5s -0.832980 4.008575 -0.023452 0.815072 3.439336 -1.482254 2C 1pz -0.069391 -0.065388 -0.043859 0.069257 0.049695 -0.024037 2C 1px -0.034929 0.009674 -0.030579 -0.070214 0.047086 0.012158 2C 1py -0.033160 -0.095481 -0.003339 0.014472 -0.033446 -0.039843 2C 2pz -0.281748 -0.320459 -0.068229 0.360783 0.256857 -0.160574 2C 2px -0.103535 0.134221 -0.572457 -0.000564 0.172779 0.064089 2C 2py -0.107476 -0.474944 -0.139469 0.217061 -0.137123 -0.251184 2C 3pz -0.558719 0.860987 -0.107516 0.632788 0.811424 -0.603108 2C 3px -0.224854 0.401974 0.017633 -0.628007 0.706816 -0.017204 2C 3py 0.135979 0.080703 0.117610 0.079892 0.029095 -0.163357 2C 1dz2 -0.003448 0.003436 0.006955 -0.001622 -0.002347 -0.002708 2C 1dxz 0.000672 0.002618 -0.002380 0.001844 -0.001654 -0.001147 2C 1dyz 0.002637 0.008358 -0.002067 -0.002109 0.004695 0.002954 2C 1dx2y2 -0.005471 -0.000630 -0.003973 -0.001348 0.002577 0.000575 2C 1dxy -0.001313 0.002320 0.000525 0.001236 0.002923 0.000536 2C 2dz2 -0.255726 -0.595759 -0.350278 0.408693 -0.156583 -0.199948 2C 2dxz -0.056414 -0.502769 0.350311 -0.137705 -0.170039 -0.156822 2C 2dyz -0.443623 -0.517363 -0.384048 0.169918 0.131898 -0.022447 2C 2dx2y2 -0.108814 0.473935 -0.251152 -0.298924 0.386735 0.128396 2C 2dxy -0.173344 -0.084920 0.484880 0.146700 0.138239 -0.042676 2C 1f0 -0.000076 0.004874 -0.021017 -0.005918 0.005762 0.003129 2C 1f+1 -0.012163 -0.008216 0.006979 0.011013 0.008707 -0.000791 2C 1f-1 -0.004325 -0.015077 0.002761 0.012233 0.002391 -0.008485 2C 1f+2 0.014832 -0.000277 0.019902 -0.000936 -0.017666 -0.002999 2C 1f-2 0.012367 0.015644 0.001386 -0.003436 0.001919 0.000114 2C 1f+3 -0.014581 -0.028498 -0.017214 0.006699 -0.006106 -0.004322 2C 1f-3 0.001660 0.029864 -0.007907 -0.008366 0.020050 0.009012 3C 1s -0.004306 -0.001822 0.000622 0.001503 0.003073 0.005561 3C 2s -0.011123 -0.003720 0.002005 0.002817 0.003762 0.005780 3C 3s 0.063317 0.056480 -0.000046 0.013753 0.058500 0.211361 3C 4s -0.288978 -0.327602 -0.071255 -0.105503 -0.296287 -1.243365 3C 5s -0.281984 -2.515158 -0.702134 -0.062960 2.470979 -2.044140 3C 1pz -0.042309 0.037756 -0.020320 0.018252 -0.060099 -0.132026 3C 1px -0.004423 0.018204 0.036046 -0.059390 -0.010898 -0.072626 3C 1py -0.168393 -0.050976 0.005163 0.021023 0.073067 0.088402 3C 2pz -0.206382 0.196179 -0.153655 -0.146107 -0.442209 -0.860397 3C 2px 0.024013 0.024350 0.340423 0.175496 -0.218237 -0.519974 3C 2py -0.695817 -0.157718 0.033179 0.240978 0.597431 1.044707 3C 3pz -0.176745 -0.235868 -0.175784 0.303700 -0.089021 -0.948016 3C 3px 0.021441 -0.216531 0.116490 -0.646556 0.167301 -0.582612 3C 3py -0.116130 0.525655 0.257846 0.082382 -0.300526 0.873432 3C 1dz2 0.005163 0.000491 0.001904 -0.000672 -0.000550 -0.002586 3C 1dxz -0.001031 -0.001538 -0.001665 0.000239 0.000768 -0.000564 3C 1dyz -0.003751 0.002756 0.001242 0.001240 -0.004226 -0.010188 3C 1dx2y2 0.011101 0.003804 0.002433 -0.000164 -0.002622 0.002970 3C 1dxy 0.002392 0.003588 -0.003708 -0.004876 -0.003647 -0.001754 3C 2dz2 -0.404999 -0.174417 0.323118 0.227785 0.160324 -0.074875 3C 2dxz -0.115119 0.215338 -0.373758 -0.160438 -0.355292 -0.550508 3C 2dyz -0.864403 -0.271199 -0.148116 -0.007280 0.567519 0.668029 3C 2dx2y2 -0.039507 -0.326685 -0.219003 -0.111681 0.545566 0.846025 3C 2dxy -0.339127 -0.240263 0.017308 0.505235 0.356242 0.579358 3C 1f0 0.000292 -0.005639 -0.011109 -0.001893 0.015160 0.033648 3C 1f+1 -0.002258 -0.019751 0.008252 0.006446 0.026536 0.034794 3C 1f-1 -0.017372 -0.009010 0.000620 0.004997 0.011734 0.011685 3C 1f+2 0.012359 0.007788 0.000525 -0.000935 -0.003010 0.010127 3C 1f-2 -0.031397 -0.007819 -0.004342 0.004411 0.015375 0.017526 3C 1f+3 0.013785 0.003565 -0.021434 -0.008879 -0.008242 -0.006108 3C 1f-3 -0.028934 -0.007281 -0.009181 0.004432 0.013609 0.014038 4C 1s -0.004283 0.008086 0.002773 0.005601 0.003342 -0.008225 4C 2s -0.008712 0.025003 0.009866 0.012023 0.007392 -0.020016 4C 3s -0.036829 -0.368600 -0.181338 0.114322 0.000141 -0.014962 4C 4s 0.332234 2.056281 0.790459 -1.188762 0.764692 0.712496 4C 5s 0.333914 -3.080639 -0.653617 -1.112764 -1.355774 1.942255 4C 1pz 0.009775 -0.036759 0.013180 -0.009565 0.002070 0.013567 4C 1px -0.006833 0.000239 -0.083596 0.040656 -0.022299 0.010739 4C 1py 0.051323 -0.024255 -0.039661 0.007612 -0.016874 -0.009253 4C 2pz -0.384984 -0.780990 -0.243924 0.394687 0.089273 -0.082473 4C 2px -0.229951 -0.209826 0.123712 -0.216148 -0.045400 -0.044521 4C 2py -0.290205 -0.503016 -0.105366 0.134866 0.037805 -0.058943 4C 3pz 0.905548 2.932278 0.116039 0.306879 2.223122 -0.287979 4C 3px -0.136623 0.129447 0.655385 -0.043966 -0.048693 -0.223634 4C 3py -0.361827 2.173074 0.161121 0.138841 1.821141 -0.719872 4C 1dz2 0.002337 -0.002596 -0.001477 0.005246 0.000120 -0.000253 4C 1dxz 0.001306 -0.002534 -0.000542 0.000507 -0.002885 -0.003075 4C 1dyz -0.014295 0.001988 -0.005782 0.006487 0.006130 -0.004459 4C 1dx2y2 0.003818 0.004039 -0.000029 -0.001991 0.001297 0.003288 4C 1dxy -0.004694 0.001265 0.008006 -0.008754 0.004976 -0.000633 4C 2dz2 0.150360 -0.011082 -0.021879 -0.060036 -0.025522 0.110277 4C 2dxz 0.021516 0.011379 0.026166 0.022240 -0.008154 -0.047432 4C 2dyz 0.030651 -0.162690 0.008797 -0.024376 -0.316544 0.091682 4C 2dx2y2 -0.016008 0.017351 -0.180812 0.103347 -0.024516 0.100141 4C 2dxy -0.036245 -0.107088 0.266141 -0.356990 -0.071357 0.108780 4C 1f0 -0.000974 -0.004580 0.008553 0.002486 0.005728 -0.003528 4C 1f+1 0.001007 -0.002269 -0.018070 0.009492 0.009264 -0.005412 4C 1f-1 -0.000418 -0.018927 -0.009413 0.014345 -0.002117 -0.003586 4C 1f+2 0.000468 0.015416 -0.006074 -0.004500 -0.003462 0.008633 4C 1f-2 -0.003827 -0.007650 -0.006183 -0.000776 -0.001919 0.000150 4C 1f+3 0.003039 0.002064 -0.011926 0.001104 0.000294 0.002020 4C 1f-3 0.002878 -0.003215 -0.014324 0.011044 0.006490 -0.004970 5C 1s -0.003286 -0.006420 -0.003807 -0.001238 0.002415 -0.012838 5C 2s -0.013959 -0.018314 -0.009788 -0.001777 0.012057 -0.024461 5C 3s 0.222884 0.197405 0.050511 -0.090409 -0.419993 -0.503025 5C 4s -0.807968 -0.837243 -0.067600 0.748435 3.003087 4.607276 5C 5s 3.193723 1.999529 0.688638 0.108784 -0.751405 3.439435 5C 1pz 0.017998 0.015359 0.011368 -0.030582 -0.010283 -0.032163 5C 1px 0.006943 0.016060 0.036970 0.066134 -0.034437 -0.012609 5C 1py 0.026123 -0.011969 -0.002122 0.020509 0.054749 0.061248 5C 2pz 0.497880 0.244856 0.111436 -0.014356 -0.370426 -0.520225 5C 2px 0.207931 0.272941 -0.141293 -0.343429 -0.287591 -0.216741 5C 2py -0.749673 -0.490742 -0.110202 0.115160 0.667332 0.938117 5C 3pz -0.173291 -1.150948 -0.344589 -0.081171 1.499632 -0.172858 5C 3px -0.698163 -0.788747 0.031306 -0.039666 0.824527 -0.067187 5C 3py 0.523390 1.975520 0.531897 -0.213846 -2.026605 1.246549 5C 1dz2 -0.001842 0.001058 -0.000503 0.003011 -0.006331 -0.004682 5C 1dxz 0.000357 0.000086 -0.002518 -0.011538 -0.008533 -0.011425 5C 1dyz -0.013863 -0.000450 0.004359 0.000229 0.000109 -0.000007 5C 1dx2y2 -0.002205 -0.000501 0.000231 -0.000612 0.015883 0.025909 5C 1dxy -0.003503 0.001774 -0.002437 0.000406 0.005627 0.010764 5C 2dz2 -0.334931 -0.083587 0.057947 0.240885 -0.050315 -0.334258 5C 2dxz -0.266316 0.048822 -0.106581 -0.340670 0.046718 -0.002736 5C 2dyz 0.079282 -0.082845 -0.094429 -0.133643 -0.115882 -0.360038 5C 2dx2y2 0.046407 -0.004685 -0.071159 -0.091088 -0.073108 -0.115944 5C 2dxy 0.095146 -0.046468 0.054376 -0.104121 -0.037069 -0.183851 5C 1f0 -0.008303 -0.002673 -0.010280 -0.002667 0.010143 0.012792 5C 1f+1 -0.002574 -0.000407 0.004731 0.002184 -0.005072 -0.019600 5C 1f-1 0.001803 -0.000766 0.000076 -0.001702 0.001891 0.004596 5C 1f+2 -0.007731 -0.008410 0.008259 0.010645 0.020171 0.025599 5C 1f-2 -0.000548 -0.007965 0.005622 0.014240 0.020215 0.034650 5C 1f+3 0.003563 0.001468 0.013548 0.007355 -0.018995 -0.042492 5C 1f-3 -0.001309 -0.002321 0.006813 0.010186 0.012031 0.029535 6C 1s 0.002713 -0.007610 0.000664 0.002051 0.002230 0.013748 6C 2s 0.010860 -0.021097 0.000150 0.004930 0.011476 0.026105 6C 3s -0.161477 0.195411 0.087963 0.006368 -0.414265 0.532378 6C 4s 0.589181 -0.738680 -0.619086 -0.210303 2.988872 -4.732582 6C 5s -1.485411 2.163284 0.202888 -0.245289 -0.732265 -3.721988 6C 1pz 0.018191 -0.021995 0.002220 -0.026073 0.015778 -0.033148 6C 1px 0.003922 -0.023955 0.028572 0.072480 0.023126 -0.010649 6C 1py 0.024645 0.012628 0.009497 0.011418 -0.055294 0.065143 6C 2pz 0.418430 -0.257793 -0.049420 0.064479 0.358115 -0.559913 6C 2px 0.083999 -0.191686 -0.257603 -0.284437 0.314403 -0.233582 6C 2py -0.602006 0.474468 0.178696 -0.026496 -0.651385 0.990734 6C 3pz 0.122514 1.170121 0.235063 -0.313454 -1.473313 -0.415589 6C 3px -0.554054 0.665093 0.421800 -0.169486 -0.773040 -0.182791 6C 3py 0.175419 -1.985524 -0.462871 0.188690 2.043620 1.539424 6C 1dz2 0.000389 0.000456 0.001525 -0.004208 -0.005596 0.004718 6C 1dxz -0.001265 -0.000519 0.003603 0.009888 -0.009818 0.012678 6C 1dyz 0.011956 0.001620 -0.004622 0.000017 -0.000332 -0.001388 6C 1dx2y2 0.004718 0.000175 -0.001988 0.003358 0.014976 -0.026635 6C 1dxy 0.003750 0.000916 0.002062 0.000566 0.005838 -0.011794 6C 2dz2 0.284327 -0.077775 -0.084628 -0.238678 -0.016343 0.338588 6C 2dxz 0.260594 0.019683 0.108772 0.347054 0.002875 -0.006709 6C 2dyz -0.113747 -0.113233 0.077218 0.104368 -0.121384 0.434903 6C 2dx2y2 0.017487 -0.035016 0.063706 0.089825 -0.071745 0.122990 6C 2dxy -0.100984 -0.010373 -0.053295 0.092644 -0.059676 0.218175 6C 1f0 -0.007109 0.006377 -0.007220 -0.004551 -0.010072 0.012717 6C 1f+1 -0.002403 -0.001371 0.003298 0.003229 0.004791 -0.020983 6C 1f-1 0.001773 0.000560 0.000576 -0.001940 -0.001556 0.004457 6C 1f+2 -0.004399 0.004204 0.013169 0.007001 -0.020087 0.026996 6C 1f-2 0.002777 0.004963 0.010660 0.010345 -0.020873 0.036743 6C 1f+3 0.002551 -0.005829 0.009031 0.011129 0.018077 -0.045217 6C 1f-3 -0.001194 -0.000556 0.009406 0.007534 -0.012164 0.032200 7C 1s 0.005718 0.008081 0.000003 -0.005242 0.004170 0.007606 7C 2s 0.010620 0.025918 -0.000337 -0.012063 0.009014 0.019262 7C 3s 0.090933 -0.417415 0.001097 -0.068342 0.025298 -0.029328 7C 4s -0.527429 2.303957 0.175307 1.035597 0.539157 -0.416633 7C 5s 0.199980 -3.094728 -0.402104 1.136294 -1.559008 -1.786567 7C 1pz 0.009155 0.025434 0.028881 -0.014934 0.000069 0.023449 7C 1px -0.003708 0.037892 -0.077334 0.043470 0.013508 0.000215 7C 1py 0.055473 0.037976 -0.028119 0.008012 0.013191 -0.010662 7C 2pz -0.453952 0.855806 0.140463 0.282034 -0.155488 0.012394 7C 2px -0.209578 0.135351 0.180456 -0.211996 0.099739 -0.094582 7C 2py -0.315546 0.523673 0.130123 0.073317 -0.053824 -0.016389 7C 3pz 0.483440 -2.819959 -0.929931 0.080692 -2.312843 -0.196964 7C 3px -0.126103 -0.317165 0.548873 -0.008342 0.106221 -0.361528 7C 3py -0.554916 -2.075513 -0.578816 0.013807 -1.839826 -0.698632 7C 1dz2 -0.001717 -0.003275 -0.000052 -0.004438 0.000957 -0.000746 7C 1dxz -0.001324 -0.002363 -0.000928 -0.000126 -0.002279 0.001645 7C 1dyz 0.016803 -0.001375 0.004782 -0.004889 0.007565 0.003059 7C 1dx2y2 -0.003056 0.003689 0.002244 0.001513 0.001170 -0.001410 7C 1dxy 0.005433 0.005192 -0.006701 0.009057 0.003051 0.000419 7C 2dz2 -0.202486 -0.021389 0.024667 0.032938 -0.037001 -0.101467 7C 2dxz -0.046757 0.021332 -0.020671 -0.031652 -0.007516 0.065183 7C 2dyz -0.078930 -0.152512 -0.028020 -0.026857 -0.314359 -0.028533 7C 2dx2y2 0.044903 -0.075065 0.159965 -0.100210 0.009643 -0.106609 7C 2dxy -0.009016 0.035495 -0.253719 0.325964 -0.163895 -0.081819 7C 1f0 -0.002644 0.000512 0.010799 0.001173 -0.004986 -0.002119 7C 1f+1 -0.003396 0.009745 -0.013969 0.006686 -0.012239 -0.003172 7C 1f-1 -0.004106 0.022267 0.000425 0.011827 -0.000533 0.000087 7C 1f+2 0.004006 -0.011550 -0.012548 -0.002216 0.003168 0.007305 7C 1f-2 -0.004582 0.009657 -0.002754 -0.001326 0.001668 0.000527 7C 1f+3 0.002900 0.003051 -0.011596 0.000937 -0.001600 0.003014 7C 1f-3 -0.000936 0.009104 -0.010422 0.008424 -0.009489 -0.002018 8C 1s 0.003813 -0.001289 -0.001861 -0.000738 0.003045 -0.006555 8C 2s 0.010315 -0.002347 -0.004390 -0.001522 0.003688 -0.008252 8C 3s -0.055612 0.051554 0.018503 -0.007571 0.057997 -0.219568 8C 4s 0.228623 -0.331898 -0.034546 0.066768 -0.288873 1.350154 8C 5s -0.608956 -2.564262 -0.472182 0.460645 2.439044 2.600236 8C 1pz -0.052143 -0.021371 -0.036705 0.024350 0.052046 -0.127393 8C 1px -0.016860 -0.034999 0.023857 -0.056936 0.022327 -0.071518 8C 1py -0.161221 0.043016 0.038296 0.001059 -0.071548 0.105846 8C 2pz -0.260360 -0.104914 -0.250893 -0.083344 0.429358 -0.851630 8C 2px -0.013316 -0.139380 0.282351 0.211190 0.213763 -0.538253 8C 2py -0.625928 0.121352 0.186124 0.112919 -0.595268 1.163823 8C 3pz -0.152271 0.317253 -0.055829 0.270159 0.025158 -0.942405 8C 3px 0.001639 0.106562 0.189594 -0.683320 -0.056854 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0.010223 0.025959 0.031870 -0.026949 0.017738 34O 1px 0.030217 -0.026916 -0.004496 0.047108 0.049313 -0.024816 34O 1py 0.013353 0.001692 -0.002212 -0.036667 0.009491 0.007413 34O 2pz 0.003939 0.047721 0.007945 0.076174 -0.065882 0.006342 34O 2px 0.045223 -0.028398 -0.065578 0.017739 0.031264 0.033541 34O 2py 0.067602 -0.013239 0.024836 -0.096799 0.051481 0.055768 34O 3pz 0.223471 -0.248296 0.316249 0.171930 0.403336 0.059541 34O 3px 0.222966 -0.048600 0.214670 -0.392013 -0.732329 1.711114 34O 3py -0.285339 0.143329 -0.285832 0.585433 -0.128538 -0.918448 34O 1dz2 0.002799 -0.002248 0.000091 -0.002093 -0.000649 0.005312 34O 1dxz -0.001103 -0.002468 -0.000207 -0.006498 0.001751 -0.000355 34O 1dyz -0.001613 0.000516 -0.001908 0.002815 -0.000592 0.001017 34O 1dx2y2 -0.000812 0.002414 0.001398 0.001098 0.002203 -0.005768 34O 1dxy -0.001912 0.001056 -0.001484 -0.004798 -0.003625 0.005244 34O 2dz2 0.008306 -0.015448 -0.003961 0.004510 0.003724 -0.019599 34O 2dxz 0.000660 -0.009357 -0.006289 -0.011392 0.009378 -0.000094 34O 2dyz -0.007465 -0.011621 -0.039443 -0.001572 0.014710 -0.009888 34O 2dx2y2 0.011074 0.000734 -0.007770 -0.028543 -0.016368 0.058804 34O 2dxy -0.016374 0.002695 0.008323 -0.010523 -0.003090 -0.019822 34O 1f0 -0.000799 0.000304 -0.000382 -0.001809 -0.000222 0.001017 34O 1f+1 0.000582 -0.001049 -0.000224 -0.000580 0.002926 -0.003325 34O 1f-1 0.000541 0.000212 0.000794 -0.000787 -0.000403 -0.000015 34O 1f+2 0.001383 0.001224 -0.001963 -0.001020 0.001343 -0.002178 34O 1f-2 0.000452 -0.000395 -0.001470 -0.002093 0.001391 0.000598 34O 1f+3 -0.001964 -0.000489 0.001419 0.001711 0.002803 -0.006062 34O 1f-3 0.000934 0.001796 -0.002083 -0.002608 -0.000809 0.000441 35O 1s 0.002891 0.001619 0.013380 -0.000904 -0.008098 0.001209 35O 2s 0.006520 0.002603 0.030833 -0.002881 -0.016929 0.002839 35O 3s 0.001767 0.024162 -0.014742 0.019355 -0.033644 -0.003129 35O 4s -0.138629 -0.163175 -0.469700 -0.026619 0.538401 -0.041326 35O 5s 0.018425 -0.016463 1.158373 -0.523536 -1.125526 0.413756 35O 1pz 0.042208 -0.019274 -0.018463 0.017086 -0.025663 0.019019 35O 1px 0.025907 0.045051 -0.009030 0.036540 0.020117 0.016928 35O 1py 0.044715 -0.005410 -0.046406 0.039867 -0.021294 0.007566 35O 2pz 0.108855 -0.033384 -0.051066 0.074252 -0.056055 0.004265 35O 2px 0.041740 0.056139 0.038459 0.010528 0.080281 0.046514 35O 2py 0.101927 -0.055016 -0.039812 0.097197 -0.030807 -0.001426 35O 3pz -0.678047 0.009309 0.261897 -0.632714 0.336583 0.058964 35O 3px -0.665067 -0.502225 0.241567 -0.920057 -0.303662 -0.006902 35O 3py -0.586401 0.253001 -0.044139 -0.597269 0.076730 0.220732 35O 1dz2 -0.003487 -0.000452 0.001572 -0.002079 -0.001705 -0.000501 35O 1dxz 0.000339 0.003672 -0.000778 0.004439 0.001077 -0.000499 35O 1dyz -0.000681 0.000200 -0.001913 -0.001097 -0.002815 0.000278 35O 1dx2y2 0.002820 -0.001277 -0.004605 0.008097 0.001607 -0.000620 35O 1dxy 0.001931 -0.001617 0.000798 0.000659 0.002023 -0.000708 35O 2dz2 0.008548 -0.004425 -0.005812 0.015362 -0.015466 0.004213 35O 2dxz -0.006418 0.017105 0.023516 0.024782 0.021046 -0.008500 35O 2dyz -0.008786 -0.018940 -0.031367 -0.010554 -0.021311 0.003911 35O 2dx2y2 -0.006900 -0.025602 0.007976 -0.008502 -0.004168 -0.003090 35O 2dxy -0.027525 -0.027362 0.019599 -0.031997 -0.003054 0.001785 35O 1f0 -0.000056 0.002243 -0.002697 -0.000056 -0.000207 -0.000458 35O 1f+1 0.000077 0.001488 -0.001890 0.000890 -0.001129 -0.000072 35O 1f-1 0.001150 0.001393 -0.003790 0.000288 -0.000682 0.000323 35O 1f+2 -0.001362 0.000006 0.002023 -0.001072 0.001914 0.000292 35O 1f-2 0.000947 -0.001616 -0.000709 -0.000292 -0.001902 0.000148 35O 1f+3 0.000855 0.001232 -0.001131 0.002221 0.000165 -0.000963 35O 1f-3 0.000879 0.002874 -0.000311 -0.000111 -0.000213 0.000448 258 259 260 261 262 263 1.00285 1.00517 1.01791 1.01966 1.02053 1.02440 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.001933 0.000351 -0.001138 -0.000234 0.002958 -0.002383 0Cu 2s 0.005408 -0.001128 0.003091 0.001920 -0.016609 0.008172 0Cu 3s -0.016766 0.002788 -0.010026 0.000131 0.011481 -0.018091 0Cu 4s -0.025873 0.005792 -0.013680 -0.019132 0.147428 -0.050650 0Cu 5s -0.518282 0.178729 0.047073 0.435174 -0.147389 0.809649 0Cu 6s 0.355074 0.100165 0.156286 -0.412689 0.789832 -0.388060 0Cu 1pz -0.015303 0.007459 0.006649 0.012930 -0.004893 -0.010088 0Cu 1px -0.004170 -0.002037 0.005899 -0.000432 0.012884 -0.007587 0Cu 1py -0.012332 0.011337 -0.018232 0.012303 0.003077 0.021952 0Cu 2pz 0.048483 -0.021439 -0.024156 -0.040186 0.014277 0.031560 0Cu 2px 0.015297 0.006164 -0.018107 0.001176 -0.034291 0.025318 0Cu 2py 0.040354 -0.034353 0.057604 -0.041943 -0.009764 -0.069669 0Cu 3pz -0.012980 -0.019461 0.051533 -0.001644 0.006956 -0.000214 0Cu 3px -0.029094 -0.000524 0.000183 -0.000782 -0.063758 -0.017919 0Cu 3py -0.026014 -0.006307 -0.008192 0.053592 0.004487 0.011989 0Cu 1dz2 0.023245 0.026417 -0.032610 0.015086 -0.018803 0.033535 0Cu 1dxz -0.050642 -0.043610 0.044384 0.013877 -0.032374 -0.011894 0Cu 1dyz -0.042323 0.010954 0.001023 -0.031895 -0.010247 -0.051292 0Cu 1dx2y2 0.017907 -0.010352 0.021981 -0.046973 0.044700 -0.078149 0Cu 1dxy -0.101443 -0.044900 -0.023253 0.061357 0.022099 0.099372 0Cu 2dz2 0.019723 0.020069 -0.020442 0.006993 -0.001394 0.021559 0Cu 2dxz -0.042657 -0.036528 0.026545 0.008244 -0.004732 -0.016723 0Cu 2dyz -0.029525 0.006855 0.003430 -0.023895 0.001112 -0.047402 0Cu 2dx2y2 0.013728 -0.006989 0.016396 -0.029382 0.009887 -0.064133 0Cu 2dxy -0.082126 -0.038318 -0.022026 0.043149 0.009806 0.089223 0Cu 3dz2 -0.089662 -0.100113 0.099568 -0.022756 -0.058550 -0.097540 0Cu 3dxz 0.254062 0.193968 -0.107892 -0.054921 -0.051246 0.119692 0Cu 3dyz 0.162791 -0.020440 -0.027412 0.129727 -0.060407 0.282265 0Cu 3dx2y2 -0.109220 0.035991 -0.104792 0.143324 0.044391 0.335862 0Cu 3dxy 0.424853 0.208498 0.132635 -0.210723 -0.004150 -0.507649 0Cu 4pz -0.390090 0.909144 -0.955679 0.797655 0.124655 -0.479214 0Cu 4px 0.402542 -0.002657 0.110172 0.161874 0.678380 -0.211348 0Cu 4py 0.119492 0.766406 -0.913155 -0.746523 -0.257188 0.844356 0Cu 4dz2 -0.549796 0.045061 -0.684582 0.156082 -1.849071 -0.359029 0Cu 4dxz -0.711933 0.362906 0.076321 0.623742 -2.444490 -0.134252 0Cu 4dyz -0.549133 0.558117 -0.308727 0.254031 -0.689493 0.291233 0Cu 4dx2y2 0.498755 0.371876 0.551932 -0.943052 3.437657 -0.350635 0Cu 4dxy -0.211674 0.841237 -0.261546 0.318772 0.820435 -0.323726 0Cu 1f0 -0.000533 0.000832 -0.002161 0.000662 -0.001995 -0.001719 0Cu 1f+1 0.000192 -0.000170 -0.000100 -0.000671 0.001515 -0.000016 0Cu 1f-1 -0.000193 -0.000657 0.000848 0.002193 -0.000057 -0.000453 0Cu 1f+2 0.001808 0.000362 -0.001098 0.000219 0.003203 0.000151 0Cu 1f-2 0.000145 -0.000659 0.000273 0.001173 0.001381 0.000448 0Cu 1f+3 0.001184 -0.000777 0.001428 -0.000323 0.002928 0.000412 0Cu 1f-3 -0.000590 -0.000823 0.000581 -0.000529 0.002422 0.002144 1Cu 1s -0.001825 -0.000048 -0.001625 0.000348 -0.002398 -0.002610 1Cu 2s 0.004990 0.000208 0.006035 -0.001425 0.015037 0.009663 1Cu 3s -0.016016 -0.000277 -0.011552 0.002250 -0.006649 -0.018605 1Cu 4s -0.022254 -0.000534 -0.040481 0.010523 -0.140802 -0.064817 1Cu 5s -0.583453 -0.137027 0.069828 0.389324 0.178777 0.820953 1Cu 6s 0.350087 -0.143243 0.030585 -0.251472 -0.825841 -0.461172 1Cu 1pz 0.013844 0.006325 -0.007028 -0.011835 -0.007554 0.009809 1Cu 1px 0.003150 -0.002268 -0.003808 -0.002166 0.012655 0.008485 1Cu 1py 0.013881 0.009502 0.018500 -0.012127 -0.000220 -0.021526 1Cu 2pz -0.043593 -0.017866 0.024973 0.036711 0.021951 -0.030568 1Cu 2px -0.012311 0.007140 0.012397 0.005694 -0.033592 -0.027494 1Cu 2py -0.044655 -0.028190 -0.057775 0.041114 0.001154 0.068060 1Cu 3pz 0.008885 -0.019228 -0.047724 0.002281 0.016171 -0.000711 1Cu 3px 0.030760 -0.003545 -0.009083 0.013913 -0.062313 0.011462 1Cu 3py 0.021353 -0.011475 0.001384 -0.050918 -0.005497 -0.010096 1Cu 1dz2 0.024424 -0.028126 -0.028856 0.012101 0.025587 0.036904 1Cu 1dxz -0.054117 0.046723 0.051316 0.005957 0.031661 -0.007795 1Cu 1dyz -0.041908 -0.006359 0.002886 -0.033696 0.009370 -0.051336 1Cu 1dx2y2 0.015201 0.008782 0.013546 -0.038041 -0.051492 -0.081791 1Cu 1dxy -0.088584 0.055774 -0.021876 0.066523 -0.016972 0.100047 1Cu 2dz2 0.020006 -0.021677 -0.020632 0.007156 0.005215 0.022994 1Cu 2dxz -0.045489 0.040243 0.029136 0.006298 0.005968 -0.015549 1Cu 2dyz -0.033422 -0.003165 0.002978 -0.024759 -0.001199 -0.049636 1Cu 2dx2y2 0.010246 0.005914 0.014854 -0.028161 -0.013733 -0.065465 1Cu 2dxy -0.074139 0.047259 -0.020718 0.046293 -0.007164 0.091179 1Cu 3dz2 -0.097095 0.103662 0.107559 -0.035551 0.043516 -0.096492 1Cu 3dxz 0.261646 -0.215686 -0.105066 -0.059058 0.034545 0.118872 1Cu 3dyz 0.167082 -0.000728 -0.022025 0.121129 0.063344 0.295121 1Cu 3dx2y2 -0.085542 -0.023922 -0.113326 0.152550 -0.024839 0.327607 1Cu 3dxy 0.372074 -0.248883 0.114666 -0.212540 -0.004678 -0.513152 1Cu 4pz 0.380670 0.832555 0.961240 -0.839938 -0.273277 0.510435 1Cu 4px -0.467134 0.043969 -0.033685 -0.307953 0.608244 0.266675 1Cu 4py 0.063935 0.777321 1.012685 0.784335 -0.183035 -0.848079 1Cu 4dz2 -0.584150 0.047290 -0.348063 -0.235365 1.963489 -0.207213 1Cu 4dxz -0.730355 -0.292813 0.497276 0.157927 2.488759 0.084070 1Cu 4dyz -0.479369 -0.509419 -0.183654 0.121620 0.760350 0.287116 1Cu 4dx2y2 0.551218 -0.436071 -0.089567 -0.242631 -3.568743 -0.709852 1Cu 4dxy -0.275399 -0.777694 -0.484595 0.465000 -0.661948 -0.453534 1Cu 1f0 0.000643 0.000608 0.001617 -0.000121 -0.002541 0.001471 1Cu 1f+1 -0.000199 -0.000153 0.000363 0.000375 0.001501 0.000136 1Cu 1f-1 0.000010 -0.000632 -0.000883 -0.001990 -0.000358 0.000365 1Cu 1f+2 -0.001850 0.000433 0.001371 -0.000794 0.002783 0.000060 1Cu 1f-2 -0.000324 -0.000631 -0.000172 -0.001328 0.001210 -0.000417 1Cu 1f+3 -0.001308 -0.000569 -0.000840 -0.000321 0.003057 -0.000190 1Cu 1f-3 0.000380 -0.000784 -0.000185 0.000031 0.002671 -0.001867 2C 1s 0.005175 0.005726 0.000342 0.000579 0.000556 -0.000351 2C 2s 0.010989 0.006420 -0.000134 0.001631 0.000748 -0.001502 2C 3s 0.063642 0.215561 0.029732 0.013617 0.001962 0.035164 2C 4s -0.568277 -1.293839 -0.154610 -0.145208 -0.025215 -0.160625 2C 5s -1.256296 -2.427716 0.891804 -0.950636 1.091213 0.436793 2C 1pz -0.103932 -0.090716 0.037896 -0.015618 0.017203 0.008538 2C 1px -0.006416 -0.021720 -0.113152 0.015246 -0.005669 -0.023226 2C 1py 0.028008 -0.145280 -0.046603 0.023076 -0.015046 0.021016 2C 2pz -0.799813 -1.050958 -0.082568 -0.124300 -0.003051 -0.121636 2C 2px -0.139562 -0.241428 -0.208510 -0.062740 -0.075119 -0.209169 2C 2py -0.071245 -0.955129 -0.200449 0.120114 -0.160336 0.006403 2C 3pz -0.679043 -0.951925 0.602610 -0.335637 0.348125 0.223247 2C 3px -0.183878 -0.239675 -1.210196 0.286094 -0.334974 -0.233460 2C 3py -0.008558 -1.104465 -0.289836 0.041919 0.126555 0.074134 2C 1dz2 0.005234 0.000206 0.003185 0.001805 0.001546 0.002143 2C 1dxz 0.003678 -0.002821 -0.004263 0.000757 -0.002245 0.003059 2C 1dyz -0.001230 0.008344 -0.001070 -0.002350 0.000505 -0.002826 2C 1dx2y2 -0.000458 0.001481 -0.003001 -0.000735 -0.001493 -0.000762 2C 1dxy -0.005280 0.005685 0.002190 -0.000328 0.000325 0.001980 2C 2dz2 -0.237910 -0.601000 0.088448 0.021994 -0.126761 0.010995 2C 2dxz 0.093162 -0.449038 -0.368481 0.259490 -0.146468 0.028646 2C 2dyz -0.564367 -0.903014 -0.357375 -0.027422 -0.042567 -0.163490 2C 2dx2y2 -0.022714 0.524144 -0.237119 -0.036108 -0.025620 -0.178159 2C 2dxy -0.469854 0.139157 0.364476 -0.089363 0.121161 0.098839 2C 1f0 0.003200 -0.008011 -0.019112 0.001265 -0.002834 -0.009200 2C 1f+1 -0.026011 -0.003229 0.013634 -0.006145 0.002243 0.001428 2C 1f-1 -0.015539 -0.033226 0.001079 0.000639 0.001030 0.003647 2C 1f+2 0.018284 0.013900 0.009776 0.004779 -0.000370 0.007136 2C 1f-2 0.011639 0.002165 -0.000146 0.000709 -0.003942 -0.002417 2C 1f+3 -0.005052 -0.031642 -0.015138 0.005114 -0.008368 -0.005137 2C 1f-3 -0.006054 0.022432 -0.000317 -0.007852 0.006082 -0.004555 3C 1s -0.006327 -0.001720 -0.001877 -0.002381 -0.000764 -0.004393 3C 2s -0.015608 -0.003967 -0.004719 -0.005573 -0.002392 -0.011312 3C 3s -0.057326 0.017333 -0.012349 -0.003357 0.010377 0.003482 3C 4s 0.718089 -0.017828 0.185900 0.128674 -0.036446 0.254342 3C 5s 3.894858 0.812019 1.077203 1.460680 -0.826451 2.873777 3C 1pz -0.017493 0.045190 -0.009399 -0.079921 0.011561 -0.002576 3C 1px -0.019734 0.009484 0.019946 0.112629 -0.039038 -0.010468 3C 1py -0.106968 0.007219 -0.024123 -0.023080 -0.010322 -0.047809 3C 2pz -0.032552 0.179806 -0.007830 -0.161646 0.017562 -0.026116 3C 2px 0.120886 0.183066 0.040481 0.229683 -0.304267 0.057005 3C 2py -0.760351 0.068349 -0.201178 -0.222947 -0.130559 -0.322658 3C 3pz 0.138513 0.192668 -0.157158 -0.458339 0.167300 0.467040 3C 3px 0.124490 -0.039440 0.352034 1.265588 -0.644281 -0.535484 3C 3py -1.258788 -0.338667 -0.319232 -0.377898 0.175911 -0.980919 3C 1dz2 0.000430 -0.001474 -0.000014 0.004543 -0.003206 0.002764 3C 1dxz -0.002038 -0.000547 0.000173 -0.002705 0.000171 -0.001681 3C 1dyz -0.004955 0.004038 -0.001466 -0.001768 -0.001892 -0.005100 3C 1dx2y2 0.006108 -0.004155 0.001659 0.003053 0.001455 -0.000002 3C 1dxy -0.000480 -0.001396 0.001425 -0.004672 0.004198 0.005094 3C 2dz2 -0.231436 0.096828 -0.052170 0.170006 -0.206869 -0.142289 3C 2dxz -0.162402 0.018906 -0.078792 -0.498499 0.271687 -0.042570 3C 2dyz -0.557342 0.049998 -0.083219 -0.099706 -0.159350 -0.246476 3C 2dx2y2 0.171743 -0.291362 0.070764 0.000510 0.250363 0.029457 3C 2dxy -0.090862 0.059828 -0.173585 -0.464643 0.069645 0.119134 3C 1f0 0.001300 -0.008685 -0.001162 -0.011180 0.012924 0.001172 3C 1f+1 0.014122 -0.008050 0.005050 0.013108 -0.000308 0.001684 3C 1f-1 -0.008478 0.000698 -0.002154 0.002908 -0.010177 0.000903 3C 1f+2 -0.003592 -0.001637 -0.001456 0.002062 0.000465 0.002062 3C 1f-2 -0.024085 0.003069 -0.006684 -0.011767 -0.000672 -0.011937 3C 1f+3 0.016616 -0.007680 0.002179 -0.018850 0.017423 0.009818 3C 1f-3 -0.019448 0.004020 -0.006421 -0.015306 -0.002768 -0.002876 4C 1s -0.003797 -0.011948 -0.000272 -0.002413 0.001402 -0.001970 4C 2s -0.004887 -0.022021 0.000930 -0.005986 0.003501 -0.004096 4C 3s -0.262430 -0.518054 -0.106815 0.030550 -0.032466 -0.031629 4C 4s 1.864966 4.562394 0.852426 -0.137278 0.039772 0.488768 4C 5s 0.974301 3.485192 0.061259 0.239682 -0.836923 -0.259313 4C 1pz -0.059852 -0.062119 -0.026243 0.002888 0.004381 0.018270 4C 1px 0.056996 -0.021043 0.049827 -0.012297 -0.016512 -0.035267 4C 1py 0.004490 -0.045160 0.000109 0.007665 -0.025186 -0.026394 4C 2pz -0.567284 -0.840785 -0.141881 -0.011017 0.013356 0.087430 4C 2px 0.254482 -0.289746 0.008261 0.175400 -0.548559 -0.205500 4C 2py -0.288330 -0.544967 -0.084343 0.025800 -0.218476 -0.091390 4C 3pz -0.489832 -1.443288 0.419932 -0.663260 0.270946 0.466541 4C 3px 0.595411 -0.511371 1.065880 -0.424004 1.752614 -0.013607 4C 3py -0.243407 -0.443631 0.826120 -0.528461 0.603801 0.244570 4C 1dz2 -0.004297 -0.017266 -0.005135 0.000116 -0.003151 -0.002697 4C 1dxz -0.011338 -0.017532 0.000411 0.001145 0.008516 0.003504 4C 1dyz -0.009343 -0.004071 0.001662 -0.004101 0.000662 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-0.040612 -0.051226 -0.169476 0.101456 30O 3pz -0.180180 -0.458481 -0.225396 -0.416240 0.002796 -0.523767 30O 3px -0.383308 0.131300 0.049734 -0.270597 -0.680512 0.301602 30O 3py -0.208913 0.093601 0.414637 0.748673 0.325610 -0.059297 30O 1dz2 0.000366 -0.001418 0.005481 0.008495 -0.003982 0.001756 30O 1dxz -0.001864 0.003063 0.000513 -0.003999 0.000412 0.003216 30O 1dyz 0.000631 0.001439 -0.002334 -0.002783 0.000077 0.006184 30O 1dx2y2 0.001192 -0.000468 0.001428 0.002314 -0.001010 -0.001848 30O 1dxy 0.003709 0.000555 -0.001457 -0.005136 0.003010 0.000147 30O 2dz2 0.016690 0.002168 -0.013257 0.029717 -0.006896 0.040016 30O 2dxz 0.009724 0.005743 -0.030925 -0.027491 0.042844 -0.032460 30O 2dyz 0.002732 -0.005314 -0.017323 -0.017123 0.001795 0.053162 30O 2dx2y2 -0.001701 0.002883 -0.016173 0.005415 -0.000553 -0.022490 30O 2dxy 0.015056 -0.001335 -0.041473 0.001607 -0.025767 0.074373 30O 1f0 0.000496 0.000189 -0.000581 0.001477 -0.002558 -0.000821 30O 1f+1 0.001866 -0.000463 -0.001174 -0.003158 0.000319 -0.000830 30O 1f-1 -0.000920 -0.000151 -0.000503 -0.003136 0.001507 -0.002066 30O 1f+2 -0.000630 0.000321 -0.000508 -0.001116 -0.000314 -0.003198 30O 1f-2 -0.001174 0.000494 -0.001031 0.001153 0.000307 0.002816 30O 1f+3 -0.000030 -0.000433 0.002335 -0.000195 -0.000891 -0.001600 30O 1f-3 -0.001968 0.000421 -0.000848 -0.002533 0.002623 -0.001845 31O 1s -0.007913 0.002499 -0.001032 -0.006277 0.002120 0.003813 31O 2s -0.015545 0.005335 0.000224 -0.012246 0.004224 0.004412 31O 3s -0.048003 0.007441 -0.050062 -0.037150 0.007646 0.071824 31O 4s 0.591747 -0.129029 0.308811 0.467207 -0.182038 -0.580458 31O 5s -1.742548 0.028565 -0.640451 -1.267237 1.250527 2.195622 31O 1pz -0.005567 -0.017908 -0.008193 -0.068915 -0.012199 -0.009632 31O 1px -0.000254 0.004127 0.021137 -0.026147 -0.021804 -0.091361 31O 1py 0.005479 0.028314 -0.014671 0.019761 -0.042247 -0.004454 31O 2pz -0.035486 -0.013611 -0.016015 -0.203751 -0.006443 0.008243 31O 2px -0.040538 0.016833 -0.013911 -0.086455 -0.079353 -0.133431 31O 2py -0.026430 0.042104 0.005117 0.085160 -0.146996 -0.114834 31O 3pz 0.042401 -0.490979 0.139615 0.383182 0.010689 0.500556 31O 3px 0.515731 0.098001 -0.127033 0.422887 -0.543843 -0.341081 31O 3py 0.353473 0.068016 -0.283005 -0.772490 0.223015 0.087469 31O 1dz2 0.000442 0.001203 0.006381 0.007692 0.004401 0.002237 31O 1dxz -0.002976 -0.002929 -0.000072 -0.003870 -0.001596 0.002862 31O 1dyz -0.000247 -0.001610 -0.002303 -0.003074 -0.000878 0.006115 31O 1dx2y2 0.001260 0.000408 0.001689 0.002184 0.001422 -0.001616 31O 1dxy 0.004222 -0.000896 -0.001903 -0.004303 -0.003478 -0.000265 31O 2dz2 0.017264 -0.003816 -0.011459 0.029251 0.012159 0.039695 31O 2dxz 0.013027 -0.005796 -0.036127 -0.017900 -0.037111 -0.036793 31O 2dyz 0.007606 0.004179 -0.013580 -0.016599 -0.008003 0.054628 31O 2dx2y2 -0.003183 -0.001261 -0.017375 0.006025 0.007039 -0.022927 31O 2dxy 0.010941 0.000269 -0.040146 -0.004207 0.025027 0.075041 31O 1f0 -0.000174 0.000147 0.000384 -0.000852 -0.002844 0.000573 31O 1f+1 -0.001917 -0.000305 0.001215 0.003045 0.000642 0.000907 31O 1f-1 0.000959 -0.000328 0.000810 0.002800 0.001817 0.002201 31O 1f+2 0.000230 0.000231 0.000297 0.001081 -0.000484 0.003092 31O 1f-2 0.000893 0.000406 0.000824 -0.001239 0.000166 -0.002903 31O 1f+3 -0.000267 -0.000308 -0.002669 0.000343 -0.000617 0.001434 31O 1f-3 0.001426 0.000226 0.000920 0.001945 0.002647 0.002016 32O 1s -0.006289 -0.000024 0.001294 -0.001710 0.025729 -0.000848 32O 2s -0.012934 0.000084 0.003404 -0.003377 0.055181 -0.001207 32O 3s -0.023752 -0.004475 -0.009700 -0.011120 0.060376 -0.013172 32O 4s 0.419286 0.028845 -0.007866 0.137170 -1.539888 0.142644 32O 5s -1.128243 -0.042650 0.066488 -0.306561 4.441327 -0.387366 32O 1pz -0.012788 -0.025479 -0.016580 0.011120 0.024879 -0.004104 32O 1px 0.035859 0.001002 -0.001243 0.000296 -0.073711 -0.026174 32O 1py 0.002307 -0.016141 -0.007098 -0.021644 0.033583 0.012063 32O 2pz -0.031053 0.001920 -0.018786 0.004643 0.085907 -0.011663 32O 2px 0.105412 -0.003210 -0.000038 -0.003146 -0.249165 -0.006822 32O 2py -0.009638 0.020180 0.012055 -0.022480 0.075194 0.050343 32O 3pz 0.046470 -0.291415 0.081577 0.124325 -0.375139 0.025556 32O 3px -0.430340 0.038723 0.034931 0.117049 1.305004 0.207370 32O 3py -0.204981 -0.214855 -0.156387 0.062342 0.193994 -0.328877 32O 1dz2 0.000635 0.000756 0.000132 0.000772 -0.004566 0.002106 32O 1dxz 0.000784 0.001328 0.000531 -0.000790 -0.001527 0.002637 32O 1dyz 0.000420 0.000805 -0.001297 -0.000934 -0.000464 0.000449 32O 1dx2y2 -0.000236 0.000175 -0.000285 0.000868 -0.001721 0.002329 32O 1dxy -0.000261 0.001187 0.001020 -0.000251 0.000852 -0.002462 32O 2dz2 -0.003562 0.004218 0.011826 0.022768 -0.013461 0.035533 32O 2dxz -0.041191 0.040147 -0.003568 -0.026349 0.004420 -0.012358 32O 2dyz 0.011619 -0.008123 -0.010737 -0.011848 0.015140 -0.040125 32O 2dx2y2 0.006184 -0.000543 0.002376 -0.012501 -0.028935 -0.001478 32O 2dxy -0.035588 0.034830 0.010496 0.003137 -0.029033 0.078873 32O 1f0 0.000149 0.000410 0.000238 0.000350 0.001801 0.000067 32O 1f+1 0.000641 -0.001210 -0.000663 0.000366 -0.000769 0.000852 32O 1f-1 0.000623 0.000084 -0.000195 0.000900 0.001137 0.000274 32O 1f+2 -0.001187 -0.000029 -0.000592 -0.000516 -0.001111 0.000026 32O 1f-2 -0.000016 0.000210 0.000773 -0.000447 0.000293 -0.002353 32O 1f+3 0.000128 0.000219 -0.000153 0.001131 -0.001136 0.001670 32O 1f-3 0.001682 -0.000459 0.000249 -0.001336 -0.000259 -0.001704 33O 1s 0.005880 -0.002414 0.007481 0.001467 0.006137 -0.003317 33O 2s 0.010689 -0.004124 0.014131 0.004740 0.012409 -0.005983 33O 3s 0.047191 -0.036391 0.051024 -0.026385 0.023827 -0.029383 33O 4s -0.452203 0.150597 -0.578122 0.079217 -0.446001 0.336533 33O 5s 1.451129 0.965178 1.489600 -0.130254 2.001135 -1.078880 33O 1pz 0.005390 -0.024943 0.029752 0.002113 0.037476 0.004077 33O 1px -0.063710 0.038358 -0.032238 0.023799 -0.029278 0.007367 33O 1py -0.022531 0.005625 0.043186 0.012508 -0.009319 0.003003 33O 2pz -0.015233 -0.049824 0.131486 -0.043234 0.173073 -0.043163 33O 2px -0.084261 -0.025306 -0.037559 0.009758 -0.103056 -0.001386 33O 2py -0.033798 -0.028603 0.156202 0.035529 0.019079 0.019385 33O 3pz 0.342465 1.703627 -0.931368 0.493673 -0.696890 0.094623 33O 3px 0.191213 -1.176802 -0.122342 -0.238528 -0.173729 0.440030 33O 3py 0.026719 0.433619 -0.286618 -0.150386 -0.669430 -0.008174 33O 1dz2 -0.000371 -0.003795 0.005247 -0.003102 -0.005153 0.004306 33O 1dxz 0.001739 0.007395 -0.000752 0.001398 0.000125 -0.001399 33O 1dyz 0.003136 -0.000696 -0.006741 0.003143 0.002144 -0.002122 33O 1dx2y2 -0.001551 -0.004760 -0.000461 -0.002680 0.000664 0.004089 33O 1dxy -0.000806 0.000563 0.004363 -0.001755 -0.003525 0.002881 33O 2dz2 -0.007830 -0.012723 0.022550 0.017625 0.000435 0.011872 33O 2dxz -0.023833 -0.056704 0.004485 0.029666 -0.041910 0.005846 33O 2dyz -0.017394 0.029887 -0.042561 0.029243 -0.006674 0.005764 33O 2dx2y2 -0.004502 0.029073 -0.005221 0.040986 0.027629 0.002053 33O 2dxy -0.015065 -0.002731 0.004384 -0.005772 -0.031742 0.019398 33O 1f0 0.000545 -0.003572 0.000119 0.000564 -0.001272 0.000431 33O 1f+1 0.002034 -0.000836 0.001005 -0.001713 -0.002995 -0.001113 33O 1f-1 -0.000217 0.000006 0.000130 -0.001704 -0.000010 -0.000384 33O 1f+2 -0.001401 0.005579 -0.001236 0.000085 0.002340 -0.000405 33O 1f-2 0.001407 0.001346 -0.002135 -0.001022 0.002221 -0.001945 33O 1f+3 -0.001248 0.003210 -0.000873 -0.000175 0.001102 0.000575 33O 1f-3 0.000760 0.000364 -0.002289 0.001110 -0.000255 -0.001276 34O 1s -0.006335 -0.003830 -0.005104 0.004901 -0.001642 -0.009894 34O 2s -0.012496 -0.008202 -0.012456 0.009276 -0.003679 -0.015883 34O 3s -0.040116 -0.007510 0.014617 0.034271 0.003758 -0.117111 34O 4s 0.464381 0.215351 0.152434 -0.404139 0.099054 1.096670 34O 5s -1.074566 -0.913981 -0.427441 0.890613 -0.950325 -3.912193 34O 1pz -0.040019 0.007630 -0.026571 0.039325 0.002672 0.011160 34O 1px 0.007746 -0.003155 0.009160 0.016928 -0.042577 -0.059906 34O 1py 0.006062 0.002884 0.017689 -0.021353 0.022932 -0.033544 34O 2pz -0.094946 0.030422 -0.061122 0.126749 -0.019603 -0.098327 34O 2px 0.053984 -0.032084 0.001943 0.075997 -0.175812 -0.165924 34O 2py 0.011238 -0.012175 -0.006997 -0.129996 0.108334 0.047996 34O 3pz 0.295159 -0.107941 0.386545 -0.160512 0.696661 0.732444 34O 3px -0.178344 -0.150613 -0.202942 -0.348351 0.389707 -0.669540 34O 3py -0.125618 0.108719 0.039123 1.097852 -0.681602 -0.313952 34O 1dz2 -0.000526 -0.001932 -0.003999 -0.000471 0.000491 -0.003419 34O 1dxz 0.001272 -0.000665 -0.005117 -0.007643 -0.004214 0.000773 34O 1dyz 0.002699 -0.000240 0.003532 0.005180 0.001118 -0.002539 34O 1dx2y2 0.001727 0.000597 -0.000911 -0.001656 -0.004325 0.006045 34O 1dxy 0.000268 -0.002082 -0.001808 -0.003305 -0.001487 -0.002065 34O 2dz2 -0.008704 -0.009426 0.040860 0.004253 0.012043 0.004184 34O 2dxz 0.018205 -0.005536 -0.017439 -0.021150 -0.018402 -0.002467 34O 2dyz 0.030510 -0.001583 0.033481 0.024220 -0.008867 -0.075859 34O 2dx2y2 0.012052 -0.005858 0.014520 -0.022990 -0.052814 -0.040099 34O 2dxy -0.009800 -0.007417 -0.019720 -0.004869 0.013791 0.011206 34O 1f0 0.000998 -0.000995 -0.001208 -0.001771 0.001230 0.000151 34O 1f+1 -0.000933 -0.000856 -0.000295 -0.000428 0.001620 -0.000460 34O 1f-1 -0.001620 -0.000149 -0.000445 -0.000151 -0.000326 0.001244 34O 1f+2 -0.001298 -0.000233 -0.000447 0.002348 0.003275 0.001089 34O 1f-2 0.002658 -0.001208 0.000285 -0.000535 -0.000743 0.000261 34O 1f+3 -0.001346 -0.000174 -0.000109 -0.000063 0.002207 0.000757 34O 1f-3 -0.000202 -0.001135 -0.001847 0.000057 -0.001406 0.003087 35O 1s 0.001563 0.000525 -0.007455 -0.001858 -0.009184 -0.002220 35O 2s 0.005953 0.001934 -0.013055 -0.005889 -0.020130 -0.004957 35O 3s -0.040749 -0.024796 -0.071075 0.031657 -0.008286 -0.005061 35O 4s 0.237089 -0.016810 0.736445 -0.090983 0.478981 0.147860 35O 5s -1.169028 1.252641 -2.116260 0.274289 -1.952395 -0.213430 35O 1pz 0.036618 -0.006866 -0.006793 -0.014358 -0.020309 -0.031327 35O 1px -0.012249 -0.030878 0.001828 0.012459 -0.040643 0.004931 35O 1py 0.047312 0.011286 -0.056855 0.004674 -0.018278 0.019187 35O 2pz -0.022951 -0.071696 -0.129525 0.022155 -0.091220 -0.087200 35O 2px -0.083987 0.009865 -0.018597 0.010343 -0.161737 -0.004004 35O 2py 0.062855 0.037196 -0.209323 0.018105 -0.100375 0.042615 35O 3pz 0.141576 0.689226 1.130677 -0.175418 0.580445 0.558994 35O 3px -0.514311 1.235212 -0.142496 -0.174731 -0.208863 0.242525 35O 3py -0.341427 0.712814 0.371308 -0.142278 0.654446 -0.035661 35O 1dz2 0.000321 0.002714 -0.001050 0.001867 0.001506 -0.001921 35O 1dxz 0.002824 -0.001434 -0.003841 0.001510 0.002903 -0.002491 35O 1dyz 0.004879 -0.002134 0.002706 -0.001934 0.001125 0.000710 35O 1dx2y2 0.005065 -0.001550 -0.005090 0.005340 0.004642 -0.003532 35O 1dxy 0.002511 -0.006484 0.007625 -0.000575 -0.002823 0.000798 35O 2dz2 0.054134 -0.039125 0.007630 -0.041769 0.034608 -0.009726 35O 2dxz -0.022653 0.007230 -0.019019 0.014778 -0.011074 0.004127 35O 2dyz 0.048601 0.016699 0.028104 -0.004738 0.015126 -0.004931 35O 2dx2y2 0.005604 0.026388 -0.012812 0.008330 0.003732 -0.002235 35O 2dxy -0.015084 0.030592 0.027553 -0.031419 -0.030329 0.009252 35O 1f0 -0.002234 0.001232 -0.000522 0.001590 0.000047 0.001621 35O 1f+1 0.002101 -0.004943 0.000194 -0.000093 0.002457 -0.000775 35O 1f-1 -0.000992 -0.001338 0.000844 0.000794 -0.000588 -0.001224 35O 1f+2 0.000436 -0.001318 0.000629 -0.000934 -0.001301 -0.000076 35O 1f-2 0.002445 -0.001249 -0.000290 0.000178 -0.000026 -0.000275 35O 1f+3 0.003185 -0.002158 -0.003075 0.001336 0.000940 0.000574 35O 1f-3 0.000354 -0.004551 0.000798 -0.000661 0.001472 0.000888 264 265 266 267 268 269 1.04917 1.05308 1.05485 1.05779 1.07575 1.09232 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.001897 0.002126 -0.000234 -0.000441 0.000121 0.007614 0Cu 2s 0.005916 -0.006371 0.000680 0.002620 -0.000061 -0.016987 0Cu 3s -0.015413 0.017718 -0.001980 -0.001475 0.001516 0.073352 0Cu 4s -0.033065 0.033521 -0.003539 -0.023959 -0.002009 0.045504 0Cu 5s 0.370382 -0.450107 0.133877 0.034011 -0.010101 -0.726227 0Cu 6s -0.157408 0.181928 -0.118003 -0.394605 -0.085096 -0.178159 0Cu 1pz 0.014902 -0.009676 0.011833 -0.001741 -0.002178 -0.005320 0Cu 1px 0.002689 -0.000217 0.003877 -0.002567 -0.002451 0.017134 0Cu 1py 0.003658 -0.003329 0.000252 -0.011167 0.000765 0.002970 0Cu 2pz -0.048141 0.031261 -0.039610 0.008326 0.007259 0.016687 0Cu 2px -0.008585 0.000562 -0.013513 0.006916 0.007475 -0.054615 0Cu 2py -0.011503 0.010524 0.001292 0.037564 -0.002545 -0.009694 0Cu 3pz 0.017464 -0.011314 0.039439 -0.036029 -0.006067 -0.002868 0Cu 3px 0.001123 0.002629 0.019269 0.011410 0.000913 0.022179 0Cu 3py -0.000667 0.000093 -0.026113 -0.040606 0.002151 0.007529 0Cu 1dz2 -0.018579 0.124750 0.003349 -0.001302 -0.040268 -0.002296 0Cu 1dxz 0.134981 -0.041521 -0.008078 0.015053 -0.002350 0.032090 0Cu 1dyz -0.029121 -0.012897 -0.006058 0.002693 -0.056458 -0.002321 0Cu 1dx2y2 0.072513 0.038038 -0.010704 -0.019836 -0.026181 -0.030332 0Cu 1dxy 0.015363 -0.004051 0.004519 0.007515 -0.031837 0.008503 0Cu 2dz2 -0.025080 0.090047 0.007298 -0.006866 -0.010179 0.001019 0Cu 2dxz 0.106121 -0.037484 -0.012484 0.014821 -0.003967 0.028057 0Cu 2dyz -0.021986 -0.012252 -0.006782 0.000764 0.014854 -0.000979 0Cu 2dx2y2 0.054961 0.020230 -0.012823 -0.012060 -0.010916 -0.029684 0Cu 2dxy 0.013684 -0.009559 0.010153 0.016480 -0.001574 0.002527 0Cu 3dz2 0.153522 -0.510753 -0.049350 0.052114 -0.078981 -0.038322 0Cu 3dxz -0.589708 0.192062 0.081526 -0.082963 0.040618 -0.204959 0Cu 3dyz 0.147368 0.119627 0.030035 -0.005102 -0.442647 -0.005510 0Cu 3dx2y2 -0.334836 -0.091542 0.073878 0.051776 0.012438 0.240124 0Cu 3dxy -0.085443 0.085733 -0.074130 -0.116864 -0.134572 0.014871 0Cu 4pz 0.418525 -0.271973 -0.203429 0.589960 -0.019263 -0.163551 0Cu 4px 0.131076 -0.067385 -0.210706 -0.053379 -0.071942 0.084499 0Cu 4py 0.276402 -0.226542 0.600174 0.356977 0.027567 -0.122432 0Cu 4dz2 -0.569348 0.562145 0.029406 0.207853 -0.301029 -0.324834 0Cu 4dxz 0.072990 -0.051551 -0.152738 0.605170 0.279972 -0.111773 0Cu 4dyz -2.097838 1.386368 -0.078177 -0.194396 -1.075771 -0.279222 0Cu 4dx2y2 -0.364328 0.434968 -0.031145 -0.690500 -0.132334 -0.133218 0Cu 4dxy -0.880119 0.691981 0.208804 -0.042225 -0.337084 -0.242599 0Cu 1f0 0.000326 0.000432 -0.001921 -0.000032 -0.000135 0.000361 0Cu 1f+1 0.001346 -0.001384 -0.000746 -0.000330 -0.000155 -0.000145 0Cu 1f-1 -0.001124 0.000856 0.000475 -0.002845 -0.000231 -0.000107 0Cu 1f+2 -0.000052 -0.000120 -0.002078 -0.000519 -0.000216 -0.000641 0Cu 1f-2 0.000637 -0.000816 -0.000679 -0.001477 0.000582 -0.000001 0Cu 1f+3 0.000316 0.000017 0.000806 -0.001320 -0.000661 -0.000579 0Cu 1f-3 0.000043 0.000196 -0.000020 -0.000009 -0.000615 -0.000433 1Cu 1s -0.001875 0.002105 0.000097 0.000665 0.000222 0.007619 1Cu 2s 0.005833 -0.006354 -0.000261 -0.003347 -0.000822 -0.017709 1Cu 3s -0.015257 0.017449 0.000860 0.003249 0.001589 0.072153 1Cu 4s -0.031931 0.033297 0.001274 0.028501 0.005642 0.052336 1Cu 5s 0.382176 -0.453853 -0.099995 -0.092118 -0.046603 -0.693574 1Cu 6s -0.150201 0.169474 0.097857 0.407837 0.110767 -0.172394 1Cu 1pz -0.014994 0.010452 0.010721 -0.001742 -0.001636 0.005706 1Cu 1px -0.003207 0.000799 0.003921 -0.002693 -0.002712 -0.017677 1Cu 1py -0.003345 0.003219 -0.001088 -0.011438 0.001019 -0.003308 1Cu 2pz 0.048391 -0.033795 -0.035940 0.008148 0.005469 -0.017859 1Cu 2px 0.010099 -0.002377 -0.013612 0.007300 0.008285 0.056114 1Cu 2py 0.010365 -0.010037 0.005496 0.038275 -0.003339 0.010749 1Cu 3pz -0.018206 0.013855 0.038395 -0.033530 -0.005144 0.002767 1Cu 3px -0.000435 -0.002182 0.019274 0.011645 0.000643 -0.020390 1Cu 3py 0.002540 -0.001560 -0.025967 -0.039852 0.002070 -0.007662 1Cu 1dz2 -0.018396 0.120501 -0.009311 0.004586 0.048977 -0.004197 1Cu 1dxz 0.134552 -0.040896 0.013427 -0.018387 -0.000948 0.030513 1Cu 1dyz -0.026463 -0.019097 0.005647 -0.003057 0.059282 -0.001342 1Cu 1dx2y2 0.073604 0.036002 0.011283 0.019787 0.027888 -0.029952 1Cu 1dxy 0.016919 -0.007569 -0.003473 -0.007603 0.032302 0.009012 1Cu 2dz2 -0.025882 0.089329 -0.012243 0.009387 0.017518 0.000024 1Cu 2dxz 0.107244 -0.037514 0.017550 -0.016996 0.000956 0.027892 1Cu 2dyz -0.022142 -0.011378 0.006485 -0.000844 -0.009838 -0.000249 1Cu 2dx2y2 0.055456 0.019954 0.013623 0.011864 0.012026 -0.030789 1Cu 2dxy 0.014415 -0.010428 -0.008825 -0.016931 0.002595 0.002554 1Cu 3dz2 0.149804 -0.503705 0.077662 -0.067381 0.053643 -0.032757 1Cu 3dxz -0.586343 0.188037 -0.109371 0.089345 -0.027511 -0.199603 1Cu 3dyz 0.142940 0.099878 -0.028034 0.004236 0.457231 -0.012504 1Cu 3dx2y2 -0.330778 -0.093769 -0.078210 -0.046205 -0.009284 0.241222 1Cu 3dxy -0.089160 0.083153 0.063885 0.119557 0.148077 0.013853 1Cu 4pz -0.394462 0.249321 -0.279741 0.524191 -0.003277 0.167878 1Cu 4px -0.135483 0.067418 -0.218043 -0.069987 -0.072395 -0.095210 1Cu 4py -0.292336 0.244056 0.507568 0.350714 0.047542 0.117235 1Cu 4dz2 -0.592379 0.533815 -0.069811 -0.182193 0.376069 -0.384441 1Cu 4dxz 0.012603 -0.010711 0.146177 -0.623768 -0.288585 -0.204125 1Cu 4dyz -2.104543 1.276794 -0.079598 0.234137 1.272526 -0.334836 1Cu 4dx2y2 -0.287014 0.390415 -0.009517 0.712423 0.179272 0.008032 1Cu 4dxy -0.859423 0.642853 -0.267645 0.086156 0.417737 -0.204660 1Cu 1f0 -0.000162 -0.000538 -0.001896 -0.000109 -0.000172 -0.000290 1Cu 1f+1 -0.001317 0.001327 -0.000875 -0.000279 -0.000083 0.000112 1Cu 1f-1 0.001008 -0.000679 0.000587 -0.002737 -0.000262 0.000121 1Cu 1f+2 0.000087 0.000040 -0.002053 -0.000605 -0.000175 0.000545 1Cu 1f-2 -0.000628 0.000735 -0.000690 -0.001412 0.000612 -0.000012 1Cu 1f+3 -0.000438 0.000122 0.000767 -0.001254 -0.000633 0.000532 1Cu 1f-3 -0.000066 -0.000140 0.000023 0.000048 -0.000616 0.000390 2C 1s -0.002112 -0.000518 -0.001019 -0.000304 -0.000589 0.007179 2C 2s -0.005931 -0.002614 -0.003115 -0.003718 -0.001276 0.012854 2C 3s 0.058679 0.012107 0.024528 0.050861 -0.010091 0.171807 2C 4s -0.115154 0.025438 -0.014894 -0.284848 0.097300 -1.280190 2C 5s 1.065329 -0.703113 -1.462401 2.711352 -0.273930 -2.585480 2C 1pz -0.012960 -0.007710 -0.013354 0.010702 -0.002446 -0.100328 2C 1px -0.018499 0.000169 -0.002508 0.024978 0.022765 -0.039795 2C 1py 0.035393 0.004922 -0.000084 0.007781 0.011612 -0.022769 2C 2pz -0.070681 0.082336 0.196209 -0.111732 0.135892 -0.911796 2C 2px -0.120644 0.185510 0.170041 0.159458 -0.187961 -0.089297 2C 2py -0.118242 -0.263566 -0.378660 -0.397322 0.025701 -0.736377 2C 3pz 0.044014 -0.208528 -0.562803 0.441877 -0.161957 -1.185932 2C 3px 0.292932 -0.329264 -0.172924 0.195076 0.439867 -0.458137 2C 3py 0.573538 -0.044341 -0.041781 0.662862 0.046335 -0.075657 2C 1dz2 0.004478 0.006088 0.004425 0.003771 -0.003128 0.007515 2C 1dxz 0.006001 -0.002528 -0.001481 0.002123 0.004947 0.003157 2C 1dyz -0.004254 -0.000909 -0.002405 0.002603 -0.000932 0.003116 2C 1dx2y2 0.003184 0.008160 0.011447 0.001849 -0.000222 0.001954 2C 1dxy 0.002462 0.001556 0.004783 0.000854 0.004450 0.001421 2C 2dz2 -0.345523 -0.410706 -0.551604 -0.530402 -0.039799 -0.686716 2C 2dxz -0.050770 -0.482146 -0.540196 -0.418168 0.201244 -0.442177 2C 2dyz 0.073045 0.379642 0.561056 0.189656 0.030757 -0.305535 2C 2dx2y2 -0.161523 -0.012180 -0.031195 0.119748 -0.011085 0.011007 2C 2dxy 0.098286 0.098250 0.246210 0.020628 0.131937 -0.117654 2C 1f0 -0.008999 -0.007873 -0.012988 -0.003191 0.001600 -0.008443 2C 1f+1 -0.000676 0.012429 0.015312 0.003634 -0.001969 -0.009381 2C 1f-1 -0.004301 -0.009232 -0.012038 -0.009363 0.008157 -0.026476 2C 1f+2 -0.002791 -0.024934 -0.030331 -0.018446 0.001078 0.003167 2C 1f-2 -0.008699 -0.002995 -0.013717 0.000354 -0.008652 -0.003056 2C 1f+3 -0.006271 -0.004043 -0.004888 -0.007589 -0.003853 -0.014805 2C 1f-3 0.006283 0.024347 0.029269 0.023644 -0.000358 0.014177 3C 1s -0.000442 0.003915 -0.000186 -0.000798 -0.000004 0.006504 3C 2s -0.000836 0.010908 0.002661 -0.002125 0.000049 0.010867 3C 3s -0.042127 -0.007226 -0.054371 0.002625 -0.004887 0.171817 3C 4s 0.196724 -0.258009 0.322743 0.079984 0.043674 -1.240760 3C 5s 0.651603 -1.298849 -2.824702 -1.199172 -0.212541 -2.275193 3C 1pz -0.015635 -0.024214 0.009196 0.001036 0.015155 -0.024141 3C 1px -0.014405 -0.001017 -0.002766 0.006663 -0.014884 -0.022497 3C 1py -0.045799 0.033563 0.018091 0.013103 -0.000223 0.101554 3C 2pz 0.164215 0.147880 0.435756 -0.375285 -0.038000 -0.775871 3C 2px -0.006351 0.040907 0.203681 0.003386 0.278105 -0.368831 3C 2py -0.205846 0.335935 -0.094329 -0.257383 0.046109 0.762830 3C 3pz -0.193904 -0.309716 -0.578122 -0.030197 0.130146 -0.060783 3C 3px -0.161108 0.014082 -0.357744 0.049763 -0.406075 -0.147569 3C 3py -0.353233 0.343845 0.467984 0.518026 -0.052356 1.194961 3C 1dz2 0.003720 0.008027 0.001752 -0.009360 0.002905 -0.004418 3C 1dxz 0.004246 0.004796 0.000313 -0.008826 -0.003533 -0.001490 3C 1dyz -0.003104 -0.000843 0.002713 0.001532 -0.001306 -0.004566 3C 1dx2y2 0.005570 -0.000688 0.002478 0.001796 -0.004444 -0.003236 3C 1dxy 0.000272 0.000107 0.002481 -0.001094 0.003725 -0.003400 3C 2dz2 -0.336651 -0.156088 -0.230547 0.379969 0.121964 0.422207 3C 2dxz 0.024960 -0.039015 0.107955 -0.112271 -0.122047 -0.178829 3C 2dyz 0.062360 0.525499 0.184915 -0.658524 -0.061128 0.108382 3C 2dx2y2 -0.211704 -0.464081 -0.654760 0.606355 -0.195052 0.771875 3C 2dxy -0.019618 0.004429 -0.106541 -0.048666 0.153756 0.300436 3C 1f0 -0.004343 -0.011333 -0.014234 0.013883 -0.007508 0.021500 3C 1f+1 -0.011055 -0.022151 -0.026951 0.031231 -0.000417 0.026680 3C 1f-1 0.003082 0.016178 0.007186 -0.018936 0.007418 -0.001904 3C 1f+2 -0.007790 -0.002644 -0.002242 0.011040 0.003912 0.012430 3C 1f-2 0.002578 0.020899 0.009430 -0.025108 -0.007286 0.004179 3C 1f+3 0.011512 -0.010933 -0.002546 -0.001795 -0.004001 -0.011649 3C 1f-3 -0.003439 0.011679 0.002549 -0.012600 0.006729 0.006655 4C 1s -0.002471 -0.000861 -0.008763 0.011499 -0.000091 -0.013009 4C 2s -0.004694 -0.004138 -0.022627 0.030228 -0.000724 -0.030485 4C 3s -0.098623 0.121535 0.098491 -0.229764 0.030654 -0.131437 4C 4s 0.937241 -0.617934 0.168172 0.885765 -0.114323 1.372197 4C 5s 1.671946 0.042846 2.923228 -2.836900 -0.034184 3.099051 4C 1pz 0.071015 0.021092 0.061224 -0.065173 0.052912 -0.049523 4C 1px -0.092607 0.118500 0.020527 0.010123 -0.155116 -0.009467 4C 1py -0.068573 -0.072558 -0.031224 -0.083660 -0.024379 -0.077242 4C 2pz 0.201216 -0.236692 0.195116 -0.359604 0.112836 -0.763807 4C 2px -0.466284 0.337501 0.032131 0.106263 -0.054931 -0.234952 4C 2py -0.133208 -0.080554 0.009183 -0.200617 0.042260 -0.631589 4C 3pz 2.360490 -0.547040 0.011974 1.081831 -0.207203 -0.742094 4C 3px -0.474389 0.678113 0.164866 0.092037 -0.141732 -0.103146 4C 3py 0.779581 -0.518281 -0.550216 0.074138 -0.128969 -1.478765 4C 1dz2 -0.003249 0.006555 -0.000041 0.006529 -0.005036 -0.004112 4C 1dxz 0.002704 -0.001135 -0.001250 -0.002883 0.009547 -0.004159 4C 1dyz -0.004171 -0.000479 -0.002633 0.006022 -0.000689 -0.002835 4C 1dx2y2 0.005372 -0.000902 0.005163 0.006508 -0.001475 0.006728 4C 1dxy 0.008040 -0.005273 0.002134 0.006236 0.010887 0.001916 4C 2dz2 -0.109218 -0.325341 -0.366249 -0.164975 0.088278 0.158449 4C 2dxz -0.265528 0.010651 -0.243087 -0.014837 -0.182782 -0.067236 4C 2dyz 0.279227 0.151210 0.292606 0.039884 -0.082561 0.785698 4C 2dx2y2 -0.141132 -0.278122 -0.168736 -0.286009 -0.046841 -0.182678 4C 2dxy -0.036827 -0.004243 0.025561 0.032953 -0.041419 0.153756 4C 1f0 0.001572 0.014030 0.005770 0.001848 0.000967 -0.007738 4C 1f+1 -0.006432 0.017746 0.002671 0.002830 -0.000328 -0.011757 4C 1f-1 -0.000542 -0.001250 0.004355 -0.019960 0.005624 -0.026549 4C 1f+2 0.019407 -0.007712 0.005553 0.007294 0.003787 0.022137 4C 1f-2 -0.010634 0.004978 0.002274 -0.003524 -0.004292 -0.008538 4C 1f+3 0.008568 -0.003603 0.001114 -0.002326 0.005680 -0.001238 4C 1f-3 -0.001857 -0.004940 -0.002865 -0.003591 0.007827 -0.005915 5C 1s 0.003363 -0.001499 -0.011276 -0.008522 0.000083 -0.011954 5C 2s 0.007030 -0.001509 -0.030074 -0.022529 -0.000173 -0.028273 5C 3s 0.088264 -0.136097 0.261623 0.139369 0.012725 -0.102613 5C 4s -0.622435 0.536195 -1.070069 -0.157699 -0.116143 1.170323 5C 5s -2.615074 1.334556 2.778192 2.551796 0.004874 2.327066 5C 1pz 0.065934 0.074009 0.085622 -0.027502 -0.045008 -0.067446 5C 1px -0.037362 0.029307 0.048872 0.009911 0.167002 -0.027957 5C 1py 0.025654 0.070273 -0.055586 -0.067412 0.037425 0.053071 5C 2pz 0.197867 -0.024736 0.236073 -0.047390 -0.040728 -0.558569 5C 2px -0.235764 0.113682 0.130178 0.141522 0.157572 -0.276346 5C 2py -0.124609 0.101024 -0.355294 -0.144889 0.019392 0.820732 5C 3pz -0.061711 -0.206680 -0.108306 -0.344875 -0.041761 -1.458390 5C 3px -0.566544 -0.097554 -0.247539 -0.411980 0.027245 -0.662289 5C 3py 0.894806 0.876077 1.258536 -0.263386 0.115103 0.866620 5C 1dz2 0.003500 0.000972 0.010376 -0.002181 0.005649 -0.002008 5C 1dxz 0.002207 0.001045 0.004063 -0.003253 -0.007772 -0.004031 5C 1dyz -0.002521 -0.000220 0.006810 0.002169 -0.005171 0.000621 5C 1dx2y2 -0.000871 0.004673 -0.000703 -0.000028 -0.008700 0.006480 5C 1dxy -0.007177 0.005197 0.002086 0.002151 0.009175 0.003083 5C 2dz2 -0.057302 -0.416074 -0.205487 0.272842 -0.017055 0.014943 5C 2dxz -0.230135 -0.118848 -0.179332 0.200046 0.020349 0.253985 5C 2dyz 0.319451 -0.015435 0.063481 -0.269738 0.073286 -0.665294 5C 2dx2y2 -0.202086 -0.141502 -0.024870 0.341519 0.109711 -0.080105 5C 2dxy 0.074347 -0.073122 -0.003011 0.054036 -0.192664 -0.267679 5C 1f0 -0.000486 0.000625 -0.011377 -0.002388 0.006476 0.014365 5C 1f+1 0.016028 -0.003437 0.002568 -0.003559 -0.006815 -0.002613 5C 1f-1 -0.007908 -0.006585 -0.005439 0.007662 0.002835 0.005658 5C 1f+2 -0.004116 -0.000540 -0.014302 -0.003598 -0.001149 0.016537 5C 1f-2 -0.004028 0.004421 -0.011710 -0.003794 -0.010216 0.016089 5C 1f+3 0.011276 -0.015818 0.009515 0.004188 -0.002442 -0.017081 5C 1f-3 -0.006361 0.021097 0.000472 -0.004762 0.002293 0.009107 6C 1s 0.002860 -0.000891 0.011329 0.008435 -0.000844 -0.011926 6C 2s 0.005702 0.000006 0.030040 0.022346 -0.001182 -0.028261 6C 3s 0.099113 -0.143305 -0.251312 -0.142050 -0.053697 -0.098522 6C 4s -0.665816 0.555974 1.024339 0.157210 0.354498 1.146066 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-0.001796 -0.001787 0.001371 0.000000 31O 1f+3 -0.003453 0.000454 0.001208 -0.002407 -0.001151 0.001263 31O 1f-3 -0.000786 -0.001572 -0.001912 -0.002280 0.001023 -0.001132 32O 1s -0.001493 0.001087 0.000281 -0.004176 -0.001042 -0.001043 32O 2s -0.003213 0.002227 0.000541 -0.008778 -0.002178 -0.000907 32O 3s -0.001864 0.003666 0.001910 -0.016210 -0.004996 -0.028357 32O 4s 0.096191 -0.085847 -0.024889 0.279418 0.075655 0.215510 32O 5s -0.303881 0.259421 0.085141 -0.753188 -0.185264 -0.567871 32O 1pz 0.019342 -0.015289 0.005940 -0.016387 -0.019034 0.003138 32O 1px 0.007025 -0.004275 0.009809 0.021416 0.004087 -0.014160 32O 1py 0.005754 -0.005620 -0.002922 -0.007590 -0.002102 0.004181 32O 2pz 0.051739 -0.029326 0.005705 -0.026818 0.016474 -0.001872 32O 2px 0.040159 -0.023565 0.008706 0.040313 0.020020 0.019639 32O 2py 0.004827 -0.009625 -0.001097 -0.000215 0.005191 0.015778 32O 3pz -0.580792 0.398594 -0.023950 0.133938 0.138483 -0.082858 32O 3px -0.215471 0.101426 -0.001152 -0.262272 0.000183 -0.026768 32O 3py -0.102341 0.133804 -0.056080 -0.087452 -0.054352 -0.159746 32O 1dz2 0.003636 -0.002178 0.000728 0.000040 0.000968 0.001241 32O 1dxz -0.002990 0.002143 -0.001130 0.001578 0.000607 -0.000334 32O 1dyz 0.002397 -0.001702 -0.000436 -0.000378 0.001347 0.000340 32O 1dx2y2 -0.001383 0.001186 -0.000980 0.000389 0.000736 0.001619 32O 1dxy -0.000262 0.000687 0.000785 0.000922 0.000506 -0.000289 32O 2dz2 -0.037231 0.018912 -0.003219 0.012884 0.002363 0.008934 32O 2dxz 0.039540 -0.031890 0.001776 0.006291 -0.019782 -0.010081 32O 2dyz 0.030918 -0.015756 -0.000897 -0.001892 -0.005821 -0.005790 32O 2dx2y2 0.015062 -0.012363 -0.000225 0.000947 -0.017699 0.057926 32O 2dxy 0.023435 -0.015313 -0.008123 -0.004908 -0.009255 0.018964 32O 1f0 -0.000892 0.000828 -0.000062 0.000836 0.001810 -0.000373 32O 1f+1 -0.001802 0.001023 -0.000363 -0.000249 0.000434 -0.000149 32O 1f-1 -0.001690 0.000923 -0.000488 0.000772 0.002586 0.000928 32O 1f+2 0.001495 -0.001067 -0.000106 -0.000868 -0.000480 0.000294 32O 1f-2 0.001121 -0.001028 0.001033 0.000538 -0.003210 0.000362 32O 1f+3 -0.000191 0.000567 -0.000157 -0.000280 0.000633 0.000126 32O 1f-3 -0.001130 0.001375 0.000040 0.000941 0.002249 -0.000838 33O 1s 0.000113 -0.002771 0.004966 -0.007194 0.012345 0.003183 33O 2s 0.003771 -0.007276 0.010639 -0.017124 0.025435 0.006279 33O 3s -0.060888 0.011947 0.014067 0.011673 0.045809 0.024895 33O 4s 0.410324 0.008667 -0.322570 0.287435 -0.780391 -0.254299 33O 5s -2.193372 0.715210 1.142762 -1.051386 1.955539 0.269344 33O 1pz -0.009029 -0.006202 0.044289 -0.047240 0.066150 -0.025086 33O 1px 0.032887 -0.012243 0.005618 0.023951 -0.043699 -0.001383 33O 1py 0.023408 -0.017970 -0.025962 -0.030738 0.032955 0.042344 33O 2pz -0.134604 0.043400 0.068086 -0.108939 0.210603 -0.008780 33O 2px 0.026518 -0.063447 0.009350 0.072034 -0.038871 0.034422 33O 2py 0.029162 0.084926 -0.110897 -0.086056 0.126789 0.152575 33O 3pz -0.298830 0.335546 0.191279 0.336868 -0.829074 -0.415441 33O 3px 1.234313 -0.621656 -0.323866 -0.021218 -0.289529 0.241096 33O 3py 0.094205 -0.185838 0.266906 0.404102 -0.481991 -0.729923 33O 1dz2 0.001689 -0.000074 -0.000744 0.001868 -0.000234 -0.002352 33O 1dxz -0.005567 0.001661 0.004969 0.000007 0.002924 -0.001531 33O 1dyz 0.002894 -0.003731 -0.000480 0.001693 -0.004217 0.000243 33O 1dx2y2 0.002686 -0.002729 0.000667 0.002003 -0.003282 0.001428 33O 1dxy 0.003175 0.001975 -0.002486 0.000838 0.000101 0.002580 33O 2dz2 0.003018 0.020523 0.035058 0.020365 0.002603 -0.025488 33O 2dxz 0.044125 -0.035268 0.035241 -0.001866 -0.006588 0.005114 33O 2dyz 0.042095 -0.036391 -0.024797 -0.009017 -0.027115 0.023557 33O 2dx2y2 -0.016970 0.007782 0.036160 0.039057 -0.025973 -0.015738 33O 2dxy 0.060021 -0.027257 -0.005882 0.002857 -0.023802 0.021437 33O 1f0 -0.001432 -0.004322 0.002896 0.000139 0.001173 0.000702 33O 1f+1 -0.000298 0.001904 -0.001656 -0.001994 0.003463 0.001214 33O 1f-1 0.001704 0.000555 -0.002677 -0.001118 -0.002971 0.002640 33O 1f+2 -0.001165 0.000063 -0.000501 0.002300 -0.001531 -0.001887 33O 1f-2 -0.003946 -0.000620 0.001155 -0.000030 0.000383 -0.001889 33O 1f+3 -0.003240 0.000210 0.001750 0.002652 -0.001517 -0.002874 33O 1f-3 -0.001043 -0.000883 0.000407 0.000603 0.000790 0.000698 34O 1s -0.004268 0.006425 0.006430 0.005716 0.012695 0.001370 34O 2s -0.009608 0.012554 0.015349 0.011698 0.025905 0.002675 34O 3s -0.007684 0.046479 -0.009793 0.026383 0.052643 0.012950 34O 4s 0.181309 -0.522230 -0.245716 -0.428491 -0.816010 -0.122408 34O 5s 0.246579 1.011042 0.689117 1.589746 1.956761 0.154211 34O 1pz -0.002123 0.002002 0.032453 -0.029267 0.025349 0.034052 34O 1px 0.010393 0.009109 0.039962 0.032083 0.084949 -0.015653 34O 1py 0.015731 -0.009981 -0.022380 -0.048311 -0.042502 0.024852 34O 2pz -0.062278 -0.048809 0.088280 -0.105538 0.104189 0.124032 34O 2px 0.028744 -0.046977 0.087622 0.061031 0.161199 -0.024416 34O 2py -0.018382 -0.047440 -0.040235 -0.099068 -0.190949 -0.014567 34O 3pz 0.044051 -0.031220 -0.290817 0.097438 -0.503194 -0.475081 34O 3px 0.949511 -0.399043 -0.232714 0.166897 -0.441717 -0.090248 34O 3py -0.208093 0.379851 0.205273 0.234958 1.003869 0.261606 34O 1dz2 0.002512 -0.002274 0.002693 -0.000802 0.002461 0.000931 34O 1dxz 0.005508 0.001115 -0.000734 0.002432 -0.000383 -0.002761 34O 1dyz 0.000385 -0.000407 0.001997 0.001366 0.002893 -0.001424 34O 1dx2y2 -0.000605 -0.000287 0.000155 -0.002263 -0.002450 0.001228 34O 1dxy 0.003097 0.000661 -0.000021 0.003937 0.001018 0.000804 34O 2dz2 0.001257 0.005750 0.045511 -0.044473 0.022384 0.033744 34O 2dxz 0.021323 0.003770 0.014997 -0.007233 0.013925 -0.001976 34O 2dyz 0.026349 -0.019087 -0.009303 0.034268 0.032407 -0.028798 34O 2dx2y2 0.046683 -0.017166 -0.015882 -0.032460 -0.001675 0.015299 34O 2dxy -0.012086 0.027814 0.001974 0.013794 -0.008743 -0.005901 34O 1f0 0.001701 0.001991 -0.002202 0.002032 0.001783 -0.001949 34O 1f+1 -0.001246 -0.001156 0.003577 -0.001794 0.002857 0.002785 34O 1f-1 0.001143 0.000847 0.000032 -0.000448 0.000265 0.000941 34O 1f+2 -0.002210 -0.001236 0.001619 -0.000765 0.001253 0.000969 34O 1f-2 0.002707 0.000687 -0.001041 0.002258 0.001094 -0.002658 34O 1f+3 -0.001089 0.004813 0.001668 0.002981 0.002280 0.000604 34O 1f-3 -0.000578 0.000607 -0.001993 0.000390 -0.003472 0.000258 35O 1s 0.005428 -0.005680 0.004493 -0.006841 -0.013313 0.003045 35O 2s 0.009515 -0.009558 0.009178 -0.016387 -0.027220 0.006140 35O 3s 0.048981 -0.063082 0.021231 0.010213 -0.054569 0.019386 35O 4s -0.473398 0.583085 -0.344833 0.257882 0.860452 -0.231396 35O 5s 1.385234 -1.705716 1.347605 -0.574570 -2.034464 0.582351 35O 1pz -0.030615 0.024397 0.034382 -0.012359 -0.036673 -0.040417 35O 1px 0.073375 -0.062744 0.039770 -0.013579 -0.064889 -0.022194 35O 1py -0.000616 -0.008757 -0.011697 -0.035827 -0.058136 0.028198 35O 2pz -0.040940 -0.003070 0.041896 -0.008438 -0.167659 -0.024937 35O 2px 0.096457 -0.092147 0.087279 -0.012267 -0.110454 -0.066252 35O 2py 0.077670 0.047761 -0.070647 -0.074429 -0.147835 0.106831 35O 3pz 0.113814 0.058249 0.000813 0.077227 0.948141 -0.032907 35O 3px -0.268003 0.095989 0.184994 0.247589 0.272430 0.185275 35O 3py -0.158548 -0.085734 0.372933 0.202284 0.523335 -0.519611 35O 1dz2 -0.000078 -0.001006 0.003619 0.001858 -0.000525 -0.000331 35O 1dxz 0.001402 0.000025 -0.000710 -0.000760 -0.001177 -0.002382 35O 1dyz -0.000207 0.001611 -0.003099 0.001213 0.002832 0.001379 35O 1dx2y2 0.000537 0.003038 -0.001708 -0.000463 0.001309 0.000998 35O 1dxy -0.003287 -0.000744 -0.000670 0.003203 0.003996 -0.001473 35O 2dz2 -0.017115 0.022825 0.050218 0.003571 0.012313 -0.023478 35O 2dxz 0.043715 -0.010335 0.012683 0.010510 -0.022205 -0.007886 35O 2dyz -0.043288 0.036491 -0.039513 -0.016774 0.023441 0.026961 35O 2dx2y2 0.004030 0.015338 0.022453 0.037914 0.020937 -0.009392 35O 2dxy 0.005048 -0.013908 0.005490 0.037444 0.015142 -0.004845 35O 1f0 0.001534 -0.001013 -0.001403 -0.001175 -0.001971 0.000985 35O 1f+1 -0.001281 -0.001975 0.002095 -0.001748 -0.002569 0.000617 35O 1f-1 0.000064 -0.001900 0.000713 0.000319 0.001544 -0.000364 35O 1f+2 -0.002648 -0.001116 0.001205 0.000333 -0.000363 -0.001416 35O 1f-2 -0.002255 0.002149 -0.001903 -0.000404 0.002328 0.002128 35O 1f+3 0.000635 0.003960 -0.002000 -0.003233 0.000422 0.002009 35O 1f-3 0.001842 -0.000676 -0.000623 -0.003574 -0.003120 0.001723 270 271 272 273 274 275 1.10222 1.10438 1.10495 1.10825 1.11185 1.13710 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.008647 -0.000040 -0.001208 0.004165 0.000141 -0.005873 0Cu 2s 0.025495 -0.000438 0.002665 -0.011945 -0.007574 0.026996 0Cu 3s -0.072910 -0.001271 -0.011692 0.035688 -0.010942 -0.033282 0Cu 4s -0.137427 0.006889 -0.007156 0.062207 0.094535 -0.224453 0Cu 5s 2.017866 -0.058114 0.195505 -1.061348 0.698262 3.412375 0Cu 6s -0.531485 0.005638 -0.049535 0.252689 -0.161768 -1.031626 0Cu 1pz 0.003042 -0.000061 -0.005497 -0.007788 -0.003744 -0.002214 0Cu 1px -0.014398 0.005260 -0.011164 0.008001 0.008952 0.006618 0Cu 1py -0.007035 -0.000464 0.007115 -0.004936 0.004060 0.003562 0Cu 2pz -0.009382 -0.001310 0.016967 0.024340 0.011070 0.008006 0Cu 2px 0.044970 -0.016429 0.034761 -0.024516 -0.026339 -0.024270 0Cu 2py 0.021444 0.002101 -0.023228 0.015085 -0.012889 -0.012214 0Cu 3pz 0.001394 0.022800 0.009211 0.001166 0.007156 -0.013604 0Cu 3px -0.006417 0.005101 -0.000207 -0.002556 -0.018959 0.046490 0Cu 3py 0.009766 -0.010995 0.011128 0.011378 0.003441 0.013007 0Cu 1dz2 -0.011226 0.016007 -0.042092 0.001693 0.000212 -0.034354 0Cu 1dxz -0.022167 0.045023 0.023655 0.040444 -0.002023 -0.043750 0Cu 1dyz -0.027387 -0.056392 0.045980 -0.015709 0.001836 -0.010112 0Cu 1dx2y2 0.036898 0.050077 -0.009830 -0.032699 0.006685 0.061466 0Cu 1dxy 0.041772 -0.011367 0.007471 0.031298 0.001123 0.036300 0Cu 2dz2 -0.012665 0.016139 -0.031714 0.003650 0.005600 -0.028570 0Cu 2dxz -0.023906 0.035592 0.011956 0.031712 0.006274 -0.038020 0Cu 2dyz -0.020322 -0.035247 0.031500 -0.010220 0.001376 -0.008441 0Cu 2dx2y2 0.040412 0.036552 -0.006626 -0.028208 -0.007104 0.053686 0Cu 2dxy 0.034391 -0.004499 0.006414 0.018838 -0.005148 0.029761 0Cu 3dz2 0.136734 -0.113312 0.180847 -0.059581 -0.047609 0.257507 0Cu 3dxz 0.232263 -0.207712 -0.046598 -0.217316 -0.058098 0.343715 0Cu 3dyz 0.133202 0.184165 -0.180590 0.043419 -0.004951 0.074332 0Cu 3dx2y2 -0.371784 -0.200895 0.032074 0.222750 0.072813 -0.490349 0Cu 3dxy -0.247237 0.016680 -0.051875 -0.070804 0.056191 -0.254556 0Cu 4pz -0.041935 -0.643939 -0.950084 -0.533531 -0.094821 0.072170 0Cu 4px -0.190545 -0.110219 -0.555152 0.269350 0.073459 -0.420808 0Cu 4py -0.776165 0.301937 0.285071 -0.964421 -0.014102 -0.005459 0Cu 4dz2 0.551417 -0.479715 0.430573 -0.466943 -1.404540 0.742902 0Cu 4dxz 0.761609 -0.054262 0.083024 -0.482024 -2.157933 1.017257 0Cu 4dyz 0.215822 0.350468 -0.368404 -0.423141 -0.177807 0.159484 0Cu 4dx2y2 -1.000019 -0.087223 -0.143665 0.377681 3.184676 -1.436858 0Cu 4dxy -0.178695 -0.188461 0.154636 -0.251785 1.060653 -0.199043 0Cu 1f0 0.000208 -0.000397 0.000694 0.000332 -0.000491 0.001115 0Cu 1f+1 0.000411 0.000821 0.000426 0.000733 0.000353 -0.000823 0Cu 1f-1 0.000259 0.000319 0.000750 -0.000234 0.000082 0.000112 0Cu 1f+2 0.000393 -0.000267 -0.000350 0.000050 0.000642 -0.001293 0Cu 1f-2 0.000458 0.000283 -0.000029 0.000671 0.000127 -0.000497 0Cu 1f+3 0.000136 0.001785 -0.000415 -0.000290 0.000774 -0.001440 0Cu 1f-3 0.000684 -0.000174 -0.000402 0.000605 0.000419 -0.001177 1Cu 1s -0.008450 0.000803 -0.001727 0.004237 -0.000378 -0.005944 1Cu 2s 0.024872 -0.003052 0.004129 -0.012407 0.007946 0.028218 1Cu 3s -0.071277 0.005608 -0.016172 0.035843 0.008392 -0.032105 1Cu 4s -0.130645 0.021258 -0.013877 0.064787 -0.093800 -0.234885 1Cu 5s 2.050129 -0.231975 0.323574 -1.081348 -0.695934 3.390192 1Cu 6s -0.514395 0.068153 -0.088720 0.261868 0.173550 -0.998578 1Cu 1pz -0.001958 0.004670 0.002379 0.008128 -0.003639 0.001705 1Cu 1px 0.016834 0.008569 0.002068 -0.007125 0.009845 -0.005670 1Cu 1py 0.004761 -0.008839 -0.001243 0.004071 0.004360 -0.002965 1Cu 2pz 0.005672 -0.014886 -0.006070 -0.025554 0.010739 -0.006433 1Cu 2px -0.052605 -0.026564 -0.006457 0.021742 -0.029198 0.021455 1Cu 2py -0.013985 0.028381 0.003839 -0.012262 -0.013761 0.010295 1Cu 3pz 0.002942 0.000889 -0.023726 0.001426 0.006720 0.013643 1Cu 3px 0.008732 -0.000207 -0.002733 0.003300 -0.017639 -0.047914 1Cu 3py -0.014163 -0.008473 0.002491 -0.012444 0.002658 -0.012379 1Cu 1dz2 -0.021883 -0.039354 -0.007193 -0.003034 -0.000542 -0.033222 1Cu 1dxz -0.030002 0.005474 0.049136 0.037262 0.003895 -0.041413 1Cu 1dyz 0.000283 0.071086 -0.033928 -0.006073 -0.002010 -0.012325 1Cu 1dx2y2 0.018692 -0.034368 0.044161 -0.038472 -0.007968 0.058850 1Cu 1dxy 0.043090 -0.003663 0.001743 0.032536 0.000789 0.034274 1Cu 2dz2 -0.021620 -0.029953 -0.002963 -0.000223 -0.006136 -0.028422 1Cu 2dxz -0.031043 0.000141 0.035399 0.029655 -0.005230 -0.037522 1Cu 2dyz -0.001959 0.050150 -0.021942 -0.003908 -0.002072 -0.009865 1Cu 2dx2y2 0.026305 -0.027800 0.034563 -0.033194 0.006548 0.053553 1Cu 2dxy 0.034432 -0.003227 0.004699 0.019649 0.006530 0.029251 1Cu 3dz2 0.188423 0.172412 -0.000913 -0.035283 0.050696 0.251897 1Cu 3dxz 0.265696 -0.000456 -0.180073 -0.200675 0.052872 0.334870 1Cu 3dyz 0.037971 -0.259832 0.098550 0.006270 0.010009 0.080794 1Cu 3dx2y2 -0.277918 0.182074 -0.209912 0.245976 -0.069902 -0.480757 1Cu 3dxy -0.234941 0.024268 -0.050908 -0.074091 -0.063084 -0.247351 1Cu 4pz 0.011802 0.504727 1.003814 0.495354 -0.057773 -0.078312 1Cu 4px 0.254734 0.413989 0.354643 -0.257603 0.083129 0.436589 1Cu 4py 0.737808 -0.470206 -0.190488 0.928641 0.030566 0.017630 1Cu 4dz2 0.631464 0.469824 -0.198264 -0.380040 1.408180 0.806511 1Cu 4dxz 0.554902 -0.080699 0.035447 -0.467856 2.166620 1.129852 1Cu 4dyz 0.067172 -0.412230 0.140185 -0.490883 0.159830 0.180979 1Cu 4dx2y2 -0.663276 0.142721 -0.193582 0.377199 -3.185005 -1.604732 1Cu 4dxy 0.013612 0.292660 -0.119893 -0.230325 -1.075634 -0.271622 1Cu 1f0 -0.000374 -0.000644 -0.000104 -0.000343 -0.000492 -0.001226 1Cu 1f+1 -0.000218 0.000103 -0.000981 -0.000655 0.000286 0.000908 1Cu 1f-1 -0.000207 -0.000413 -0.000533 0.000412 0.000060 -0.000107 1Cu 1f+2 -0.000396 0.000241 0.000142 -0.000140 0.000586 0.001424 1Cu 1f-2 -0.000247 0.000284 -0.000324 -0.000532 0.000114 0.000555 1Cu 1f+3 0.000397 0.001044 -0.001306 0.000469 0.000731 0.001565 1Cu 1f-3 -0.000579 0.000560 0.000182 -0.000544 0.000340 0.001260 2C 1s -0.006835 -0.000082 -0.002321 0.002974 0.000217 -0.000085 2C 2s -0.016232 0.000791 -0.004926 0.007219 0.000386 -0.007279 2C 3s -0.037499 -0.041803 -0.035896 0.020135 -0.005950 0.302846 2C 4s 0.674613 0.218519 0.310701 -0.319826 0.039764 -1.409389 2C 5s 3.569787 -0.085368 0.817579 -1.375291 0.084871 3.125426 2C 1pz 0.076212 0.033707 -0.004766 -0.032819 -0.009361 -0.056735 2C 1px -0.003893 -0.039247 0.059559 -0.021053 0.033235 -0.017630 2C 1py 0.060241 -0.015222 0.037859 -0.032081 0.011070 0.009144 2C 2pz 0.505362 0.156171 0.019645 -0.486616 -0.233244 -0.973019 2C 2px 0.410734 -0.015582 0.714944 0.421103 0.595759 -0.238770 2C 2py 0.094612 0.034769 0.287756 0.177791 0.168553 -0.376454 2C 3pz 1.005694 0.208990 0.187298 -0.342826 0.065477 0.403124 2C 3px 0.074350 -0.439572 0.283368 -0.161572 -0.197408 0.095489 2C 3py 0.751703 -0.071900 0.242891 -0.342348 0.008179 0.170651 2C 1dz2 -0.001308 -0.002530 -0.000540 0.001050 0.001346 0.005995 2C 1dxz -0.003259 -0.001303 0.000779 0.000969 -0.001835 0.005088 2C 1dyz -0.003012 0.000139 0.002205 0.003880 0.002890 0.001018 2C 1dx2y2 0.004316 -0.001586 0.007237 0.000753 0.004552 -0.004771 2C 1dxy -0.001860 0.000649 -0.009810 -0.007802 -0.009902 -0.002406 2C 2dz2 -0.076404 0.152583 0.167825 0.313128 0.161094 -0.227450 2C 2dxz -0.364022 -0.117956 -0.259667 -0.124309 -0.275707 0.058168 2C 2dyz 0.568543 0.018292 0.450157 -0.133191 0.208080 -0.804225 2C 2dx2y2 -0.014308 -0.101169 0.325992 0.267101 0.309042 0.079434 2C 2dxy -0.078510 0.111187 -0.840260 -0.797025 -0.832700 -0.285381 2C 1f0 0.007125 -0.002421 0.031685 0.025973 0.030403 -0.001449 2C 1f+1 0.008042 0.006394 -0.021307 -0.028255 -0.023738 -0.020193 2C 1f-1 0.003105 0.006510 -0.011281 -0.014507 -0.011715 -0.016286 2C 1f+2 -0.026009 0.000830 -0.024521 0.000175 -0.013482 0.026278 2C 1f-2 -0.000889 -0.004098 0.009495 0.007900 0.008170 0.004220 2C 1f+3 0.006605 -0.005192 0.025951 0.015974 0.019465 -0.005790 2C 1f-3 0.015562 -0.001250 0.010471 -0.004713 0.008337 -0.012072 3C 1s -0.006243 0.001285 -0.001394 0.002885 -0.000513 0.000197 3C 2s -0.014797 0.002537 -0.002166 0.005895 -0.000481 -0.006444 3C 3s -0.035148 0.055000 -0.057185 0.051296 -0.019924 0.297008 3C 4s 0.621065 -0.348482 0.374285 -0.470842 0.109173 -1.396368 3C 5s 3.193892 -1.333530 0.648496 -1.396020 0.006577 3.081259 3C 1pz 0.061458 -0.052218 0.036026 -0.025647 -0.020283 0.007443 3C 1px 0.036360 0.044668 -0.034510 -0.036383 0.034853 0.001731 3C 1py -0.057288 0.026841 -0.037799 0.039640 -0.010614 0.057026 3C 2pz 0.150038 -0.376225 0.013692 0.111360 -0.178118 -0.334799 3C 2px -0.190418 0.586775 0.418640 -0.498228 0.620097 -0.183903 3C 2py -0.564804 0.269188 -0.171578 0.282499 -0.004215 1.021810 3C 3pz 0.624561 -0.464509 0.241566 -0.434303 -0.003630 0.166559 3C 3px 0.540337 0.175153 -0.235097 -0.165205 -0.189076 0.135258 3C 3py -0.831479 0.355913 -0.334414 0.436250 -0.153986 -0.409099 3C 1dz2 -0.004673 0.006382 0.002928 -0.003201 0.007475 0.001583 3C 1dxz 0.000437 -0.008511 -0.002997 0.007749 -0.007859 0.003141 3C 1dyz 0.004251 -0.003134 0.000943 -0.002960 -0.001642 0.000779 3C 1dx2y2 0.003091 -0.003632 -0.000613 0.001754 -0.003111 -0.009535 3C 1dxy 0.002598 -0.001909 0.000961 0.001413 0.000396 -0.003046 3C 2dz2 -0.087813 0.556775 0.206874 -0.476609 0.467258 0.200416 3C 2dxz 0.367005 -0.788812 -0.232819 0.379833 -0.642767 -0.196873 3C 2dyz -0.360533 -0.100747 -0.249336 0.473499 -0.219933 0.786999 3C 2dx2y2 0.386777 -0.311356 -0.323441 0.167445 -0.423176 0.015698 3C 2dxy -0.266012 0.073106 0.141909 -0.033396 0.088750 0.370395 3C 1f0 0.009049 -0.019733 -0.013548 0.015959 -0.023304 -0.000216 3C 1f+1 0.004572 0.019644 0.003550 -0.016760 0.014444 -0.005915 3C 1f-1 -0.014047 0.011689 0.003230 -0.000611 0.009052 0.014274 3C 1f+2 -0.001928 0.010045 -0.004951 0.000943 0.001522 0.003499 3C 1f-2 -0.013237 -0.011737 -0.008181 0.018063 -0.009921 0.025397 3C 1f+3 0.022712 -0.044402 -0.011189 0.019575 -0.032629 -0.021913 3C 1f-3 -0.007357 -0.008833 -0.006954 0.013244 -0.012051 0.018593 4C 1s 0.001251 0.002858 0.002326 -0.000313 -0.001759 -0.017707 4C 2s 0.003232 0.006927 0.005191 -0.000212 -0.005150 -0.039996 4C 3s 0.020772 -0.006532 0.052781 -0.051311 0.040003 -0.262160 4C 4s 0.371387 -0.190669 -0.367501 0.046363 -0.160490 3.043560 4C 5s -2.477150 -0.134736 -0.730986 1.261224 0.218740 -0.774833 4C 1pz 0.062022 0.027781 -0.015571 -0.042910 -0.014262 -0.052153 4C 1px 0.038253 -0.026959 0.079272 0.020679 0.079571 -0.011812 4C 1py 0.016075 -0.027445 0.044892 0.002128 0.012041 -0.002277 4C 2pz 0.581954 0.176883 0.226550 -0.168242 0.082683 -0.556414 4C 2px 0.103912 -0.161325 -0.034964 -0.252690 -0.358674 -0.118250 4C 2py 0.327830 0.062763 0.092420 -0.153780 -0.097030 -0.320252 4C 3pz 2.702721 0.006079 0.467698 -0.948090 -0.217729 2.224899 4C 3px 0.567458 0.208051 -0.368754 -0.533320 1.456529 0.360710 4C 3py 1.141947 -0.095067 0.202272 -0.308447 0.408504 1.860641 4C 1dz2 0.000721 -0.002954 0.006546 0.002901 0.001587 -0.006150 4C 1dxz -0.004015 0.006321 -0.007451 -0.004300 -0.002252 -0.006896 4C 1dyz 0.002587 0.004009 -0.000495 -0.001380 -0.001129 -0.004195 4C 1dx2y2 0.002980 0.004360 -0.004971 -0.000675 -0.004190 0.010674 4C 1dxy 0.001177 -0.005045 0.000312 -0.002869 0.000806 0.004950 4C 2dz2 -0.300876 -0.022508 -0.010248 0.290572 0.129073 0.390699 4C 2dxz -0.162764 0.030576 -0.240597 -0.109462 -0.186536 0.048863 4C 2dyz -0.234890 0.028818 -0.312573 0.020789 -0.092936 0.575938 4C 2dx2y2 -0.074126 0.218814 -0.254353 -0.020415 -0.109022 0.073977 4C 2dxy -0.072511 -0.394853 0.306491 0.131919 0.166514 0.273090 4C 1f0 0.002220 -0.001246 -0.006193 -0.010901 -0.008158 -0.012682 4C 1f+1 0.008339 -0.000187 0.013143 -0.000208 0.006937 -0.017251 4C 1f-1 0.004149 0.007279 0.003454 -0.004595 0.001707 -0.039020 4C 1f+2 -0.002933 0.002804 0.001960 0.010233 0.011185 0.023576 4C 1f-2 0.006610 -0.003478 0.013961 0.005736 0.004432 -0.014174 4C 1f+3 0.000480 -0.000530 0.013378 0.010589 0.014890 -0.002632 4C 1f-3 0.004536 0.001675 0.007388 -0.001565 0.011875 -0.009008 5C 1s 0.000045 -0.000222 0.000859 -0.000358 0.003214 -0.017945 5C 2s 0.000561 0.001307 0.000495 -0.000660 0.008234 -0.040587 5C 3s 0.006754 -0.130211 0.122850 -0.027923 -0.008895 -0.263209 5C 4s 0.530214 0.731465 -0.746349 -0.020651 -0.124973 3.064866 5C 5s -2.027948 1.161644 -0.847587 0.909870 -0.525479 -0.700448 5C 1pz 0.013003 -0.041077 0.007912 0.012879 -0.039133 -0.010112 5C 1px -0.013777 0.080883 0.019651 -0.044534 0.065926 -0.001875 5C 1py -0.073705 0.042952 -0.031071 0.044120 0.000779 0.049601 5C 2pz 0.244497 0.019887 0.105856 -0.201913 0.160163 -0.279770 5C 2px 0.277075 -0.106315 -0.053189 0.009878 -0.292818 -0.216813 5C 2py -0.563906 0.017698 -0.151433 0.398031 -0.143732 0.547670 5C 3pz 0.940845 -0.153609 0.177601 -0.394777 -0.573188 1.676177 5C 3px 0.772284 -0.670208 0.124384 -0.192839 1.424550 1.053572 5C 3py -2.543454 0.715581 -0.430059 1.434136 0.445668 -2.242921 5C 1dz2 -0.004904 -0.003443 0.004669 0.000166 -0.000702 -0.005777 5C 1dxz -0.000316 0.001916 -0.001550 0.001881 0.003537 -0.007601 5C 1dyz -0.002584 -0.003982 0.000481 0.002810 -0.000847 0.000453 5C 1dx2y2 0.004190 0.000672 -0.005901 0.001730 0.000338 0.009331 5C 1dxy 0.000075 0.014088 -0.000816 -0.002961 0.002792 0.007837 5C 2dz2 0.209082 -0.350995 0.126450 -0.106198 -0.091503 -0.329082 5C 2dxz 0.036055 0.489162 -0.113594 -0.105360 0.171270 0.065881 5C 2dyz 0.155555 -0.136947 0.108749 -0.029351 0.061430 -0.601879 5C 2dx2y2 0.293037 -0.010970 -0.027171 -0.149216 -0.066830 -0.224143 5C 2dxy 0.112620 0.277025 0.110638 -0.268964 0.244138 -0.247731 5C 1f0 0.001377 -0.009525 -0.001652 0.007042 -0.011713 0.017813 5C 1f+1 -0.000216 -0.001440 0.005186 -0.003600 0.009448 -0.006038 5C 1f-1 0.001122 0.007971 0.000528 -0.004240 0.001541 0.002343 5C 1f+2 -0.008248 0.016827 -0.001439 -0.004386 0.009537 0.028891 5C 1f-2 -0.003223 0.003326 -0.009393 0.001721 0.003827 0.025442 5C 1f+3 -0.001395 0.000377 0.013369 -0.012109 0.014958 -0.026601 5C 1f-3 -0.008606 0.019584 -0.003803 -0.004500 0.006535 0.018768 6C 1s 0.000606 0.000372 0.000639 -0.000104 -0.002280 -0.018084 6C 2s 0.001206 -0.001201 0.002493 -0.000297 -0.006141 -0.040889 6C 3s 0.057078 0.143409 -0.053861 -0.012173 0.025187 -0.266723 6C 4s 0.192044 -0.953551 0.324632 -0.131886 -0.012352 3.091072 6C 5s -2.425272 -0.554594 0.215171 0.768255 0.389727 -0.643139 6C 1pz -0.020513 -0.014006 0.029839 -0.015509 -0.038274 0.009523 6C 1px 0.026858 0.005573 -0.075467 0.051771 0.066301 0.002601 6C 1py 0.087036 0.022449 -0.012663 -0.038271 0.008256 -0.050996 6C 2pz -0.259489 -0.015772 -0.105227 0.198384 0.137711 0.287848 6C 2px -0.258837 0.097020 0.069393 -0.010710 -0.317909 0.198022 6C 2py 0.576412 -0.025175 0.146464 -0.393632 -0.086086 -0.553622 6C 3pz -0.930061 -0.007212 -0.038899 0.364402 -0.525920 -1.694142 6C 3px -1.085352 -0.183270 0.380857 0.132689 1.415453 -0.952577 6C 3py 2.680929 0.079158 -0.099268 -1.341591 0.503286 2.242633 6C 1dz2 -0.002913 0.006758 -0.001751 0.001054 0.000760 -0.005858 6C 1dxz -0.000988 -0.002558 0.001463 0.001474 -0.003232 -0.007756 6C 1dyz -0.001392 0.002387 -0.003626 0.003127 0.000574 0.000358 6C 1dx2y2 0.002942 -0.006320 -0.001535 0.001293 -0.000597 0.009352 6C 1dxy -0.003886 -0.005529 0.011609 -0.004442 -0.003171 0.007925 6C 2dz2 0.308521 0.174499 -0.213637 -0.066338 0.132488 -0.333531 6C 2dxz -0.119674 -0.283316 0.381609 -0.166006 -0.166791 0.067196 6C 2dyz 0.206339 0.078722 -0.027888 -0.013155 -0.028998 -0.605604 6C 2dx2y2 0.266003 -0.106747 0.023677 -0.152836 0.099089 -0.217612 6C 2dxy 0.064595 -0.030534 0.307905 -0.288931 -0.224401 -0.260486 6C 1f0 -0.002842 -0.001806 0.008868 -0.007840 -0.011124 -0.018204 6C 1f+1 -0.001662 -0.005097 -0.001494 0.003310 0.009135 0.006595 6C 1f-1 0.001001 0.002390 -0.007081 0.004933 0.001385 -0.002345 6C 1f+2 0.011815 0.003759 -0.011963 0.005824 0.011133 -0.028521 6C 1f-2 0.004850 0.007597 0.002286 -0.001115 0.005432 -0.025443 6C 1f+3 -0.001760 -0.011867 -0.006298 0.011448 0.013414 0.027709 6C 1f-3 0.013398 0.006796 -0.013470 0.006244 0.008362 -0.018694 7C 1s 0.000615 0.000949 0.003082 -0.000621 0.002419 -0.017574 7C 2s 0.001436 0.001603 0.007288 -0.001129 0.006732 -0.039630 7C 3s 0.041666 0.065511 0.018531 -0.040614 -0.033725 -0.262804 7C 4s 0.287425 -0.466175 -0.228061 0.008682 0.099382 3.038201 7C 5s -2.481064 -0.253440 -0.615620 1.254320 -0.345510 -0.787412 7C 1pz -0.047468 0.033699 -0.022201 0.047877 -0.018517 0.049756 7C 1px -0.065867 -0.064869 -0.022349 -0.024876 0.074388 0.016413 7C 1py -0.033598 -0.050046 0.002077 -0.007521 0.013054 0.003628 7C 2pz -0.550923 -0.030056 -0.310825 0.187828 0.049327 0.556978 7C 2px -0.113397 -0.033879 0.172286 0.241378 -0.357442 0.099902 7C 2py -0.305107 -0.005349 -0.116350 0.164421 -0.108238 0.312188 7C 3pz -2.639902 0.195982 -0.546108 0.977800 -0.306254 -2.252897 7C 3px -0.545658 0.492466 -0.104435 0.596224 1.447590 -0.272587 7C 3py -1.179343 0.037715 -0.139074 0.331840 0.429029 -1.832679 7C 1dz2 0.003029 0.006866 0.000469 0.003800 -0.001363 -0.006408 7C 1dxz -0.006860 -0.006781 0.000834 -0.005051 0.001946 -0.006557 7C 1dyz 0.001132 -0.002288 0.003594 -0.001680 0.001198 -0.004109 7C 1dx2y2 0.000208 -0.007070 0.002000 -0.001516 0.003837 0.010966 7C 1dxy 0.002593 0.002066 -0.004269 -0.002205 -0.001015 0.004822 7C 2dz2 -0.277192 0.033446 -0.040605 0.296836 -0.155411 0.387603 7C 2dxz -0.213621 -0.170595 -0.118471 -0.127167 0.168968 0.054919 7C 2dyz -0.299450 -0.257108 -0.132706 -0.004299 0.073950 0.577425 7C 2dx2y2 -0.179542 -0.283988 0.062461 -0.057411 0.082376 0.079151 7C 2dxy 0.100482 0.410350 -0.201101 0.195757 -0.172614 0.260243 7C 1f0 -0.000917 0.003880 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0.016397 -0.004880 33O 3s -0.057278 0.001783 0.026931 0.072567 0.011298 -0.075716 33O 4s 0.590685 -0.041799 -0.116225 -0.590727 -0.442518 0.764393 33O 5s -2.031797 0.301707 -0.084791 1.320181 1.559260 -3.346235 33O 1pz 0.025305 0.082213 0.019262 0.067306 -0.029429 0.018628 33O 1px -0.002969 -0.001864 -0.000114 -0.002383 -0.007113 0.048658 33O 1py 0.021994 -0.028952 0.021496 -0.024361 0.013896 -0.001884 33O 2pz -0.011067 0.190460 0.068277 0.202725 -0.003719 -0.118348 33O 2px -0.023169 -0.021232 0.044046 0.037890 -0.034846 0.150164 33O 2py 0.022639 -0.050863 0.025725 0.015628 0.070810 -0.086647 33O 3pz 0.274031 -0.286744 -0.709539 -1.209495 -0.314107 0.556044 33O 3px 0.578364 -0.002157 0.198101 0.106282 -0.363381 0.533776 33O 3py 0.018477 -0.441125 -0.127722 -0.599203 -0.294880 0.816078 33O 1dz2 -0.001474 -0.002823 -0.000347 -0.005669 0.002389 0.002774 33O 1dxz -0.003655 0.002023 -0.002584 -0.000680 0.000533 -0.001318 33O 1dyz 0.004882 0.004695 -0.004035 -0.000178 -0.003754 0.006541 33O 1dx2y2 -0.001327 0.000263 0.002056 0.002280 -0.000376 0.002452 33O 1dxy -0.003514 -0.006445 -0.000087 -0.003603 0.003554 0.002466 33O 2dz2 -0.009372 -0.006884 -0.029381 -0.007575 0.006780 0.025301 33O 2dxz 0.002949 -0.008871 -0.006195 0.034040 -0.035271 0.032465 33O 2dyz 0.013193 0.012418 -0.006767 -0.030693 -0.015615 0.028859 33O 2dx2y2 -0.013138 0.013740 -0.042415 0.037317 0.011116 -0.009620 33O 2dxy -0.027330 -0.006895 0.020387 -0.015064 0.000754 0.017846 33O 1f0 -0.001255 -0.000159 0.001253 0.003113 -0.001965 0.002690 33O 1f+1 0.000650 0.000614 0.001126 0.000104 -0.002481 -0.000731 33O 1f-1 0.000409 0.000492 0.001201 0.001187 -0.001493 -0.000629 33O 1f+2 -0.000029 -0.000395 0.000003 -0.001646 0.000658 -0.002697 33O 1f-2 0.002147 0.002717 0.000144 0.001817 -0.001620 -0.000430 33O 1f+3 -0.001026 0.000974 -0.000544 0.000900 -0.000606 -0.001519 33O 1f-3 0.000463 0.002821 -0.000675 0.002050 -0.003220 -0.000707 34O 1s -0.003217 0.001196 -0.002243 -0.000375 -0.009169 -0.004000 34O 2s -0.004903 0.004094 -0.003463 -0.003154 -0.020011 -0.004989 34O 3s -0.051147 -0.030973 -0.029906 0.046648 -0.015281 -0.077473 34O 4s 0.487367 0.094179 0.261677 -0.262618 0.539382 0.779723 34O 5s -1.788064 0.295906 -0.554832 0.679890 -1.852783 -3.391853 34O 1pz 0.031580 -0.017851 0.020777 -0.029234 -0.019786 0.001283 34O 1px 0.020510 -0.011927 -0.031330 0.019003 0.000021 -0.039137 34O 1py -0.022649 -0.006150 0.067391 -0.060538 -0.030802 -0.033252 34O 2pz 0.029287 -0.054074 -0.013132 -0.052400 -0.070050 -0.061928 34O 2px 0.015140 0.023551 -0.086296 0.039314 -0.047224 -0.208064 34O 2py 0.010939 0.038604 0.174929 -0.208527 -0.022732 0.059116 34O 3pz -0.051464 -0.176471 0.636542 -0.249275 0.327252 0.889835 34O 3px -0.475945 0.682419 0.424434 -0.265739 -0.127626 -0.097055 34O 3py -0.448575 -0.565300 -0.538846 0.874055 -0.421214 -0.853785 34O 1dz2 -0.001177 0.000827 -0.001734 -0.001249 -0.000071 -0.004070 34O 1dxz 0.003361 0.006392 -0.008117 0.001950 0.004572 -0.000976 34O 1dyz -0.001027 -0.002378 0.001207 0.001920 -0.001794 -0.006397 34O 1dx2y2 0.002809 -0.003408 -0.004249 0.001682 0.002698 -0.000180 34O 1dxy -0.002327 0.001258 -0.004452 0.004141 0.000620 -0.002943 34O 2dz2 0.032184 -0.045135 0.040585 0.013598 0.022390 -0.008643 34O 2dxz 0.015780 0.004482 -0.018672 -0.015301 0.016861 -0.005359 34O 2dyz -0.016967 -0.010992 -0.027015 -0.001615 -0.023596 -0.033698 34O 2dx2y2 0.006848 0.001596 0.008848 0.009545 -0.020914 -0.049902 34O 2dxy -0.010254 -0.007168 -0.036067 0.008238 0.015500 -0.008341 34O 1f0 -0.001120 0.002079 -0.001844 0.000820 0.001367 -0.000772 34O 1f+1 0.001468 -0.000105 -0.001103 -0.000167 0.001074 0.000945 34O 1f-1 0.000275 -0.001348 0.000469 0.000505 0.000897 0.000247 34O 1f+2 -0.000772 -0.000281 0.003206 -0.001498 -0.002901 0.002110 34O 1f-2 0.000286 0.000420 0.000386 -0.000485 -0.002206 0.000574 34O 1f+3 -0.001141 -0.002503 -0.001985 0.002612 0.002170 0.003493 34O 1f-3 -0.001053 0.000216 0.000754 -0.000675 -0.002321 0.000685 35O 1s -0.004502 0.001766 0.000217 0.002376 -0.008210 -0.004009 35O 2s -0.005946 0.003588 0.002373 0.004985 -0.018144 -0.005256 35O 3s -0.085886 0.010087 -0.040229 0.010936 -0.009177 -0.073351 35O 4s 0.721220 -0.188708 0.218731 -0.210255 0.459330 0.756723 35O 5s -2.290625 0.704261 -0.282835 1.092392 -1.390111 -3.340508 35O 1pz -0.035444 -0.052328 -0.030368 -0.043196 0.028691 0.038720 35O 1px -0.046326 -0.039914 -0.009351 -0.012403 0.029691 -0.017886 35O 1py 0.016490 -0.000538 -0.010281 -0.024496 -0.009465 -0.016891 35O 2pz -0.171472 -0.083068 -0.134220 -0.092240 0.008450 -0.036856 35O 2px -0.099464 -0.066792 -0.007286 -0.017065 0.029398 -0.136763 35O 2py -0.048195 0.009079 0.000234 -0.060574 -0.073726 -0.147579 35O 3pz 1.002942 -0.158077 0.725509 0.124377 0.522886 0.900391 35O 3px -0.096999 0.110576 0.471520 0.443036 -0.361109 -0.553922 35O 3py 0.596536 0.569038 0.190056 0.529850 0.174816 0.679223 35O 1dz2 0.000720 0.000532 0.001077 0.005061 -0.002114 0.002024 35O 1dxz 0.004660 0.003672 0.000254 0.002330 -0.001957 -0.000510 35O 1dyz 0.003579 -0.000842 0.003112 -0.000512 0.000082 0.006093 35O 1dx2y2 0.003589 0.006416 -0.004440 0.002371 -0.002887 0.003127 35O 1dxy -0.000588 -0.007028 0.000682 -0.004159 0.003348 0.003564 35O 2dz2 -0.031984 -0.024543 0.036936 0.002147 0.017172 0.042213 35O 2dxz 0.015661 0.015748 0.018589 0.017686 -0.020790 0.002052 35O 2dyz 0.048212 -0.005189 -0.022309 0.020148 0.017187 0.026533 35O 2dx2y2 -0.017775 0.008784 0.006625 0.022384 -0.036892 -0.004017 35O 2dxy -0.017032 -0.012122 0.039722 -0.005678 -0.014538 -0.008345 35O 1f0 0.000315 -0.000630 -0.000925 -0.000721 0.002057 -0.001145 35O 1f+1 -0.002883 -0.000764 -0.001988 0.000288 0.002326 0.002527 35O 1f-1 -0.001567 -0.001885 -0.000904 -0.001758 0.001871 0.001099 35O 1f+2 0.001371 0.002126 -0.000748 -0.000051 -0.001852 0.001480 35O 1f-2 -0.000272 0.000246 -0.001540 -0.001179 0.000713 0.000066 35O 1f+3 0.002014 0.000858 -0.000583 0.000684 -0.001741 0.001289 35O 1f-3 -0.000218 -0.002683 0.000436 -0.001339 0.002215 0.002144 276 277 278 279 280 281 1.17850 1.18587 1.18876 1.20572 1.22187 1.22805 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000028 0.000310 0.000301 -0.000118 -0.001223 0.000156 0Cu 2s 0.000355 -0.001578 -0.001506 0.000258 0.001828 0.000128 0Cu 3s 0.000225 0.001527 0.001524 -0.001115 -0.013158 0.002281 0Cu 4s -0.004198 0.015485 0.014844 0.001934 0.015691 -0.007120 0Cu 5s 0.046224 -0.066333 -0.138957 -0.096718 -0.172254 0.026435 0Cu 6s -0.135341 0.339732 0.253093 0.046779 0.169440 -0.145885 0Cu 1pz 0.004790 0.002601 0.000358 -0.010469 0.006920 -0.018110 0Cu 1px -0.001234 -0.000746 -0.001969 -0.010313 -0.022268 -0.006306 0Cu 1py 0.009243 -0.020878 -0.012722 0.000447 0.000062 0.014636 0Cu 2pz -0.015559 -0.008688 -0.000939 0.037534 -0.021676 0.057531 0Cu 2px 0.004068 0.000726 0.005266 0.033025 0.067273 0.020650 0Cu 2py -0.031275 0.070233 0.042661 -0.000795 -0.002220 -0.047364 0Cu 3pz 0.007551 0.008839 0.001199 -0.072812 0.010420 -0.002626 0Cu 3px -0.003126 0.017703 0.009330 -0.017679 0.013636 -0.004215 0Cu 3py 0.033031 -0.071234 -0.041984 -0.011435 0.024672 0.010860 0Cu 1dz2 -0.075250 -0.006976 -0.020313 0.046516 0.071482 0.021463 0Cu 1dxz 0.012264 -0.001637 0.021829 -0.032881 0.094072 -0.059512 0Cu 1dyz -0.205489 -0.043236 -0.001561 -0.035387 0.024871 -0.029566 0Cu 1dx2y2 -0.033116 -0.013210 -0.014250 -0.049211 -0.115083 -0.017967 0Cu 1dxy -0.057822 -0.087496 -0.050447 -0.014805 -0.022156 0.038453 0Cu 2dz2 -0.044857 0.002726 -0.016330 0.042971 0.052474 0.012145 0Cu 2dxz 0.007798 0.000694 0.018211 -0.033876 0.075466 -0.040304 0Cu 2dyz -0.117862 -0.006996 -0.011384 -0.021759 0.016637 -0.018346 0Cu 2dx2y2 -0.019730 -0.007391 -0.011921 -0.040188 -0.091353 -0.007383 0Cu 2dxy -0.026073 -0.064107 -0.047101 -0.012126 -0.021939 0.024553 0Cu 3dz2 0.321320 -0.040669 0.149003 -0.265109 -0.372581 -0.075375 0Cu 3dxz -0.053295 -0.009460 -0.130700 0.204121 -0.515809 0.273401 0Cu 3dyz 0.844124 0.007570 0.198269 0.158367 -0.137546 0.127155 0Cu 3dx2y2 0.131133 0.053132 0.106539 0.266821 0.632611 0.043741 0Cu 3dxy 0.205253 0.387329 0.349324 0.086787 0.156358 -0.167491 0Cu 4pz 0.120517 -0.057998 -0.112143 1.024441 -0.176213 -1.025704 0Cu 4px 0.042277 -0.276471 -0.207711 0.084440 -0.674483 -0.411205 0Cu 4py -0.184049 0.412918 0.232153 0.327636 -0.397361 0.766307 0Cu 4dz2 0.070642 0.173156 -0.269696 0.701307 -0.958773 -0.028735 0Cu 4dxz 0.213933 -0.181806 -0.204651 -0.880069 -0.535451 0.433964 0Cu 4dyz 0.330931 0.978412 -0.881850 1.219306 -0.467333 0.209723 0Cu 4dx2y2 -0.140598 0.934442 0.541653 -0.064450 0.666280 -0.147500 0Cu 4dxy 0.464126 -0.189601 -0.613287 0.298158 0.003037 -0.067848 0Cu 1f0 0.000636 -0.001532 -0.000032 0.000617 0.003601 -0.002394 0Cu 1f+1 0.000323 -0.000122 -0.000625 -0.003197 -0.002025 0.001210 0Cu 1f-1 0.000669 -0.001864 -0.000582 -0.004646 0.000988 0.001055 0Cu 1f+2 -0.000251 -0.002004 -0.000915 0.003490 -0.005510 -0.003507 0Cu 1f-2 0.001714 -0.002478 -0.002998 -0.000958 -0.000716 -0.002159 0Cu 1f+3 -0.000978 0.001050 0.000498 -0.002691 -0.004292 0.003470 0Cu 1f-3 0.000595 -0.003269 -0.001254 -0.001072 -0.002526 -0.000357 1Cu 1s -0.000018 -0.000474 -0.000277 0.000072 0.000946 -0.000127 1Cu 2s -0.000033 0.002345 0.001415 -0.000004 -0.000507 -0.000276 1Cu 3s -0.000291 -0.002420 -0.001339 0.000924 0.011713 -0.002156 1Cu 4s 0.000894 -0.021293 -0.013304 -0.003433 -0.023454 0.007961 1Cu 5s 0.019497 0.176797 0.062983 0.101968 0.236033 -0.027659 1Cu 6s 0.118988 -0.381373 -0.222373 -0.050207 -0.186492 0.144000 1Cu 1pz 0.002304 -0.001830 0.005422 -0.010146 0.006609 -0.018102 1Cu 1px -0.001704 -0.001181 -0.001447 -0.010251 -0.021884 -0.006372 1Cu 1py 0.009157 -0.020660 -0.012572 0.000395 0.000068 0.014677 1Cu 2pz -0.007212 0.006119 -0.017950 0.036301 -0.020609 0.057266 1Cu 2px 0.005778 0.002485 0.003201 0.032711 0.065969 0.020773 1Cu 2py -0.030856 0.069270 0.041971 -0.000599 -0.002188 -0.047313 1Cu 3pz 0.000979 -0.002489 0.015127 -0.070706 0.009367 -0.000996 1Cu 3px -0.006014 0.013192 0.014337 -0.016540 0.014427 -0.003749 1Cu 3py 0.031833 -0.068961 -0.040071 -0.011804 0.024223 0.009654 1Cu 1dz2 0.061632 -0.016921 0.047380 -0.046201 -0.073369 -0.021601 1Cu 1dxz -0.020380 -0.008663 -0.009601 0.034586 -0.097464 0.059877 1Cu 1dyz 0.126622 -0.082552 0.149337 0.040999 -0.027801 0.028925 1Cu 1dx2y2 0.025321 0.001305 0.029660 0.050371 0.118224 0.017599 1Cu 1dxy 0.027581 0.041718 0.107947 0.018674 0.021915 -0.039073 1Cu 2dz2 0.044162 -0.009721 0.024778 -0.043543 -0.054575 -0.012457 1Cu 2dxz -0.014775 -0.008794 -0.009070 0.035579 -0.079066 0.041237 1Cu 2dyz 0.091057 -0.045921 0.076425 0.025088 -0.018446 0.018365 1Cu 2dx2y2 0.017936 0.003702 0.018091 0.041592 0.095300 0.007339 1Cu 2dxy 0.015707 0.046597 0.072999 0.014721 0.022354 -0.025499 1Cu 3dz2 -0.302035 0.033397 -0.114306 0.272899 0.373930 0.076662 1Cu 3dxz 0.095378 0.068664 0.058265 -0.212594 0.532516 -0.274198 1Cu 3dyz -0.633731 0.202934 -0.396202 -0.154589 0.130052 -0.121320 1Cu 3dx2y2 -0.118786 -0.052759 -0.110125 -0.267632 -0.650331 -0.041450 1Cu 3dxy -0.128219 -0.321267 -0.421407 -0.093168 -0.164205 0.171720 1Cu 4pz 0.070311 -0.132534 -0.037731 1.035488 -0.179539 -1.040272 1Cu 4px 0.051699 -0.256317 -0.234679 0.078320 -0.673219 -0.415196 1Cu 4py -0.187338 0.409833 0.232414 0.342658 -0.400188 0.776108 1Cu 4dz2 0.163686 0.142548 -0.101112 -0.706686 0.981630 0.030097 1Cu 4dxz -0.119774 0.365715 -0.010432 0.870409 0.555541 -0.429108 1Cu 4dyz 0.691347 0.495951 -0.890293 -1.285807 0.532981 -0.201680 1Cu 4dx2y2 0.232100 -0.804471 -0.718597 0.063947 -0.672480 0.146265 1Cu 4dxy -0.089103 0.735006 -0.051524 -0.328014 0.020517 0.074018 1Cu 1f0 0.001036 -0.000677 -0.000883 0.000515 0.003588 -0.002244 1Cu 1f+1 -0.000080 -0.000777 0.000180 -0.003150 -0.002011 0.001238 1Cu 1f-1 0.000876 -0.001330 -0.000967 -0.004435 0.000888 0.001029 1Cu 1f+2 0.000365 -0.000943 -0.002050 0.003239 -0.005378 -0.003338 1Cu 1f-2 0.000700 -0.003948 -0.001047 -0.000834 -0.000772 -0.002068 1Cu 1f+3 -0.000889 0.001080 0.000390 -0.002594 -0.004258 0.003371 1Cu 1f-3 0.001238 -0.002201 -0.002451 -0.001142 -0.002466 -0.000354 2C 1s 0.000702 -0.001300 -0.001620 0.000904 0.000151 -0.004394 2C 2s 0.004349 0.006332 -0.011331 0.007407 -0.001106 -0.010115 2C 3s -0.098556 -0.440289 0.307331 -0.263782 0.075779 0.027144 2C 4s 0.449753 2.186142 -1.378481 1.080145 -0.323925 0.158460 2C 5s -0.107059 -0.173848 0.531093 -1.291503 0.682566 0.637911 2C 1pz 0.000928 0.119373 0.002524 0.038545 -0.019139 0.084809 2C 1px -0.050417 0.041853 0.003990 -0.003363 0.030978 0.033653 2C 1py 0.024876 0.047169 -0.077100 0.026913 -0.002191 -0.054083 2C 2pz 0.172715 1.230281 -0.811620 0.606773 -0.182232 0.128408 2C 2px 0.274766 0.214970 0.011864 0.020811 -0.156747 0.047517 2C 2py 0.260389 0.730706 -0.527344 0.440827 -0.141863 0.157667 2C 3pz 0.209317 0.446911 -0.269985 0.040242 0.081275 0.370110 2C 3px -0.278670 0.034476 -0.158330 0.008446 0.114147 0.179268 2C 3py 0.001808 0.668495 -0.177095 0.004366 -0.017048 -0.086308 2C 1dz2 0.005273 -0.015957 -0.005758 0.006657 0.000673 -0.013950 2C 1dxz -0.000473 -0.006678 -0.007170 0.005100 -0.000518 -0.006528 2C 1dyz -0.004335 -0.005821 0.013514 -0.008372 0.000559 0.000868 2C 1dx2y2 0.003180 -0.007086 -0.004154 0.007238 -0.002217 -0.003787 2C 1dxy -0.006120 -0.004097 -0.000452 0.001175 0.000534 -0.001303 2C 2dz2 0.204672 0.461968 -0.204244 0.200926 -0.141450 0.261482 2C 2dxz -0.144694 0.271821 -0.268199 0.118420 0.168674 0.085676 2C 2dyz 0.219052 0.678946 -0.406957 0.371958 -0.218461 0.026226 2C 2dx2y2 -0.024922 -0.251887 0.321651 -0.178317 -0.015646 0.124239 2C 2dxy -0.328631 0.162803 -0.256060 0.179766 0.201151 -0.019203 2C 1f0 0.011808 0.009324 0.010533 -0.002409 -0.013114 0.009181 2C 1f+1 -0.011446 0.012820 -0.008826 0.006471 0.008650 0.002624 2C 1f-1 0.000019 0.035877 -0.022526 0.023266 -0.003472 -0.003459 2C 1f+2 -0.009887 -0.009464 0.002830 -0.009426 0.013049 0.003097 2C 1f-2 -0.000045 0.012380 -0.002155 0.004301 0.003989 -0.003248 2C 1f+3 0.008653 0.009940 -0.004453 0.003688 -0.003350 0.003286 2C 1f-3 -0.000799 -0.006458 0.007560 -0.001001 -0.003402 -0.003520 3C 1s -0.000668 0.001637 0.001919 -0.001316 -0.001814 -0.009855 3C 2s -0.004587 -0.007178 0.009710 0.000334 -0.003898 -0.021518 3C 3s 0.116176 0.511426 -0.202937 -0.162972 -0.011645 -0.032418 3C 4s -0.561346 -2.474375 0.912761 0.817962 0.163512 0.803247 3C 5s 0.239835 0.094866 -0.586786 -0.614819 0.330602 3.405050 3C 1pz -0.028051 -0.080278 0.034123 -0.054319 0.000563 0.043685 3C 1px 0.029847 -0.046421 0.033776 0.026193 0.046230 0.021583 3C 1py 0.020374 0.094683 0.008461 -0.104396 0.000807 -0.129943 3C 2pz -0.083881 -0.843171 0.348395 0.235755 0.108258 0.159100 3C 2px -0.343718 -0.614202 0.049274 0.152961 -0.051113 0.123150 3C 2py 0.253092 1.387784 -0.507280 -0.464336 -0.158194 -0.620162 3C 3pz -0.243380 -0.328914 0.186265 0.287018 -0.100503 0.224353 3C 3px 0.231291 -0.309919 0.229062 0.140042 0.139298 0.129270 3C 3py 0.125223 0.689446 -0.013845 0.019337 -0.167037 -1.261297 3C 1dz2 -0.007803 0.003061 0.002047 0.018397 -0.005254 0.002415 3C 1dxz 0.002385 0.006074 0.003248 0.007373 -0.002130 -0.005081 3C 1dyz -0.000165 -0.016058 0.006203 -0.006653 0.003766 0.009355 3C 1dx2y2 0.000846 0.001169 0.001854 0.015607 -0.000839 0.014712 3C 1dxy -0.004390 -0.004976 0.000610 0.005173 0.001858 0.008084 3C 2dz2 -0.185244 0.031150 -0.120456 -0.177430 -0.118769 -0.152352 3C 2dxz 0.160107 -0.225285 0.340853 0.077304 0.132653 0.001588 3C 2dyz 0.219747 0.771919 -0.131132 -0.167484 -0.038556 -0.450496 3C 2dx2y2 0.346230 0.573672 -0.121203 -0.225052 0.106076 0.035002 3C 2dxy -0.060534 0.457491 -0.265048 -0.221409 -0.164896 -0.141304 3C 1f0 0.013136 0.029767 -0.004853 -0.009373 0.002683 0.009626 3C 1f+1 -0.000294 0.006422 -0.011924 -0.007403 0.000010 0.009994 3C 1f-1 -0.004218 0.008324 -0.001821 0.008128 -0.003076 -0.012245 3C 1f+2 0.006800 0.024261 -0.004049 -0.006386 0.007038 0.005484 3C 1f-2 0.003920 0.025694 -0.000167 -0.004770 -0.005839 -0.015455 3C 1f+3 0.014694 -0.013019 0.014197 0.012815 0.011681 0.007922 3C 1f-3 0.008395 0.014027 0.002875 -0.005496 0.004174 -0.014410 4C 1s 0.006199 0.010839 -0.013214 0.000914 -0.000157 0.007197 4C 2s 0.017957 0.024362 -0.035714 -0.003615 0.001367 0.020777 4C 3s -0.168620 0.292110 0.155820 0.462738 -0.148344 -0.117549 4C 4s 0.303642 -2.776123 0.563050 -3.156491 0.913229 0.527537 4C 5s -1.196792 -4.489058 3.178860 -1.728605 0.385916 -0.788661 4C 1pz -0.002436 0.173117 0.001022 0.063277 -0.046657 0.089226 4C 1px -0.050151 0.081053 -0.009268 -0.011870 0.091843 0.027465 4C 1py 0.024574 0.009570 -0.088614 0.101561 -0.019864 -0.079912 4C 2pz 0.437262 0.815298 -0.936783 0.195107 -0.169618 0.147188 4C 2px 0.139111 0.214364 -0.340920 0.022912 0.280072 -0.024699 4C 2py 0.219393 0.720637 -0.474672 -0.067761 0.047243 0.326155 4C 3pz -0.644799 -1.012963 1.425854 -2.202262 0.786915 0.576442 4C 3px 0.431570 0.148904 0.623911 -0.752020 0.582960 0.015455 4C 3py 0.022586 -1.624570 0.641191 -1.128064 0.725388 0.249075 4C 1dz2 -0.000388 0.012679 0.003797 0.002874 -0.003034 -0.004021 4C 1dxz -0.005307 0.007465 0.000509 0.007479 -0.001424 -0.002527 4C 1dyz 0.003991 -0.004990 -0.009241 0.005263 0.000769 -0.010359 4C 1dx2y2 0.003872 -0.003253 -0.002699 -0.019156 0.005900 0.007040 4C 1dxy 0.001728 -0.002481 -0.002319 -0.011411 -0.001251 -0.000694 4C 2dz2 -0.105246 -0.416619 0.667011 -0.447091 -0.087847 0.226008 4C 2dxz -0.343683 -0.046499 0.139770 -0.115878 0.420442 0.147766 4C 2dyz -0.113328 -0.975331 0.336736 -0.350789 0.187051 -0.343490 4C 2dx2y2 0.042402 0.229789 -0.208511 -0.024518 0.096280 0.025582 4C 2dxy -0.056447 -0.115626 0.042014 -0.220183 0.195971 -0.140624 4C 1f0 0.000790 0.010945 -0.001277 0.018592 -0.002955 -0.008563 4C 1f+1 -0.011444 0.016203 0.006163 0.027411 -0.010036 -0.007383 4C 1f-1 0.002918 0.037790 -0.021474 0.029752 -0.010904 0.002677 4C 1f+2 0.001434 -0.030959 -0.003412 -0.027422 0.004647 -0.003374 4C 1f-2 0.003276 0.013156 -0.008227 0.006461 -0.003129 0.003445 4C 1f+3 -0.003319 0.001919 -0.004950 -0.000901 -0.005813 -0.001277 4C 1f-3 -0.016418 0.010830 0.013238 0.016902 -0.009554 0.002587 5C 1s -0.006524 -0.012630 0.011194 0.002570 0.001800 0.010167 5C 2s -0.018637 -0.027191 0.032302 0.003830 0.004955 0.029380 5C 3s 0.147207 -0.419143 -0.295315 0.259421 -0.005761 -0.049547 5C 4s -0.193841 3.774930 0.527343 -1.715323 0.101058 0.646660 5C 5s 1.227372 5.342784 -2.131932 -1.461856 -0.326818 -2.465218 5C 1pz 0.006600 -0.142338 -0.020913 -0.093150 0.010805 0.097863 5C 1px 0.046324 -0.049047 0.028716 0.046873 0.079935 0.030514 5C 1py 0.036385 0.124608 -0.009167 -0.148043 0.011423 -0.089819 5C 2pz -0.323147 -0.460078 0.461512 0.295233 -0.040078 0.326095 5C 2px -0.058467 -0.276201 0.285922 0.279123 0.251901 0.211641 5C 2py 0.428083 1.045000 -0.764933 0.000779 -0.149430 -0.591826 5C 3pz 0.555985 0.849665 -0.655730 -1.465011 0.255234 1.690893 5C 3px -0.299835 0.935889 -0.625453 -0.289336 0.256795 1.054304 5C 3py -0.211955 -2.088042 0.656264 0.517353 0.061376 -2.353406 5C 1dz2 0.004538 -0.007725 -0.008056 -0.006774 0.002122 -0.000593 5C 1dxz 0.005175 -0.010962 -0.008617 0.001751 0.001373 -0.010705 5C 1dyz 0.002185 -0.000196 -0.006075 0.012820 -0.002642 0.016974 5C 1dx2y2 0.000209 0.011501 0.005140 -0.012719 0.003523 0.017240 5C 1dxy -0.002435 0.003515 -0.002486 -0.001195 0.007060 0.012097 5C 2dz2 0.005460 -0.416488 -0.028949 -0.207112 -0.001022 0.409367 5C 2dxz 0.178273 0.150825 -0.245574 -0.066144 0.204898 0.115623 5C 2dyz -0.059727 -0.842093 0.253141 0.620787 0.193180 0.578130 5C 2dx2y2 -0.004250 -0.582728 0.410050 -0.055821 0.234310 -0.119745 5C 2dxy -0.353321 -0.659830 0.018534 0.058606 -0.151485 0.195429 5C 1f0 0.006443 0.022944 -0.017786 -0.002681 0.000089 -0.005648 5C 1f+1 0.008757 -0.010114 -0.012089 0.011925 -0.004398 0.001993 5C 1f-1 0.000587 0.001105 -0.000822 -0.008046 0.002886 0.000391 5C 1f+2 0.007068 0.029405 -0.004938 -0.013222 -0.005179 -0.008262 5C 1f-2 -0.000379 0.036422 0.010966 -0.023667 -0.004117 -0.009314 5C 1f+3 0.007688 -0.041190 -0.007375 0.016310 -0.002404 0.011393 5C 1f-3 -0.006097 0.027729 0.017097 -0.010354 -0.004617 -0.010353 6C 1s -0.007082 -0.008995 0.014145 -0.001562 -0.002665 -0.010191 6C 2s -0.015973 -0.028329 0.032908 -0.001183 -0.007188 -0.029461 6C 3s -0.171049 0.425987 0.275209 -0.264431 0.008689 0.049939 6C 4s 1.708213 -1.530262 -3.120107 1.625237 -0.013324 -0.647653 6C 5s 2.840482 0.856855 -5.189206 1.167533 0.456891 2.482225 6C 1pz 0.061488 -0.063839 -0.111822 -0.095768 0.011312 0.097803 6C 1px 0.070053 -0.014580 -0.008890 0.046140 0.079765 0.032179 6C 1py -0.048340 0.004688 0.128233 -0.142367 0.010734 -0.090534 6C 2pz 0.236972 0.414428 -0.567882 0.249630 -0.021676 0.327990 6C 2px 0.242484 0.191811 -0.269275 0.255177 0.260176 0.216207 6C 2py -0.581440 -0.537022 1.101874 0.082647 -0.182260 -0.595263 6C 3pz -0.097271 -0.627501 1.253816 -1.345888 0.113424 1.713427 6C 3px -0.777603 -0.115115 0.707465 -0.211691 0.163604 1.064126 6C 3py 0.707658 0.073753 -2.149806 0.342049 0.284848 -2.382719 6C 1dz2 -0.002820 0.011259 0.003545 0.006301 -0.002150 0.000630 6C 1dxz -0.004450 0.012471 0.006467 -0.001806 -0.001574 0.010748 6C 1dyz -0.000053 0.005495 -0.000892 -0.013271 0.002908 -0.017027 6C 1dx2y2 0.002853 -0.007158 -0.010015 0.012655 -0.003092 -0.017281 6C 1dxy 0.004790 0.000610 -0.002525 0.001002 -0.006756 -0.012292 6C 2dz2 -0.194308 0.145691 0.341640 0.214819 -0.008068 -0.408480 6C 2dxz 0.074562 0.259241 -0.249249 0.043399 -0.196040 -0.114288 6C 2dyz -0.513521 -0.016679 0.742309 -0.583780 -0.214135 -0.582023 6C 2dx2y2 -0.457292 -0.170149 0.484183 0.096400 -0.249430 0.115606 6C 2dxy -0.069497 0.005694 0.760842 -0.022953 0.134755 -0.192918 6C 1f0 -0.014979 -0.011688 0.023001 -0.000673 -0.001056 -0.005638 6C 1f+1 0.006158 -0.016464 -0.003942 0.012433 -0.004595 0.001856 6C 1f-1 -0.001062 -0.001050 0.001684 -0.007978 0.002822 0.000467 6C 1f+2 -0.012034 0.000405 0.028890 -0.011955 -0.006076 -0.008296 6C 1f-2 -0.013087 0.019202 0.030375 -0.023264 -0.004590 -0.009519 6C 1f+3 0.022625 -0.020920 -0.030416 0.015734 -0.001843 0.011438 6C 1f-3 -0.010141 0.024530 0.019919 -0.010563 -0.004645 -0.010261 7C 1s 0.007364 0.010690 -0.012742 -0.002000 0.000487 -0.007126 7C 2s 0.016721 0.031127 -0.031372 0.000783 -0.000473 -0.020584 7C 3s 0.180236 -0.311090 -0.115969 -0.458857 0.145967 0.117185 7C 4s -1.758776 0.606510 1.989395 3.258679 -0.931392 -0.533729 7C 5s -2.952102 -1.853558 4.263868 2.017559 -0.604386 0.782819 7C 1pz -0.085639 0.050743 0.138887 0.068072 -0.049543 0.088117 7C 1px -0.077370 0.043682 0.038616 -0.009420 0.090179 0.028737 7C 1py -0.035051 -0.076996 0.011324 0.103875 -0.022465 -0.079561 7C 2pz -0.542229 -0.749944 0.909677 0.263859 -0.217133 0.147698 7C 2px -0.180120 -0.288899 0.270050 0.053397 0.260139 -0.022087 7C 2py -0.423028 -0.300232 0.735032 -0.019592 0.015119 0.326644 7C 3pz 0.256567 1.083494 -1.420777 -2.427657 0.856995 0.572936 7C 3px 0.446171 0.304820 0.392408 -0.751309 0.577680 -0.001832 7C 3py 0.730195 -0.012225 -1.515079 -1.275608 0.775035 0.238974 7C 1dz2 0.003587 -0.007604 -0.010105 -0.003221 0.003075 0.003881 7C 1dxz 0.007325 -0.004691 -0.003463 -0.007590 0.001216 0.002709 7C 1dyz -0.001400 0.010899 0.001581 -0.005743 -0.000505 0.010257 7C 1dx2y2 -0.002743 0.005988 -0.000760 0.018966 -0.005402 -0.007057 7C 1dxy -0.001482 0.004289 0.000297 0.011443 0.001438 0.000725 7C 2dz2 -0.447911 -0.466937 0.388915 0.487148 0.060554 -0.223218 7C 2dxz 0.165365 -0.265189 0.222080 0.130753 -0.429254 -0.150342 7C 2dyz -0.541953 -0.037099 0.854336 0.394400 -0.214162 0.344213 7C 2dx2y2 0.170284 0.136499 -0.237161 0.005713 -0.079042 -0.025557 7C 2dxy -0.054300 -0.033856 0.124045 0.228177 -0.196993 0.133880 7C 1f0 -0.005440 0.002227 0.008490 0.019002 -0.003105 -0.008717 7C 1f+1 -0.013232 0.016602 0.004652 0.027169 -0.009815 -0.007263 7C 1f-1 -0.026258 -0.007429 0.031996 0.031992 -0.011821 0.002482 7C 1f+2 0.014093 -0.013732 -0.023330 -0.028105 0.005065 -0.003398 7C 1f-2 -0.007588 -0.003967 0.012193 0.007138 -0.003447 0.003685 7C 1f+3 -0.005498 -0.002254 -0.000447 -0.000833 -0.005699 -0.001261 7C 1f-3 -0.010727 0.022265 -0.001801 0.015967 -0.009076 0.002430 8C 1s 0.001267 -0.002397 -0.000416 0.001550 0.001431 0.009891 8C 2s -0.002502 -0.008395 0.010224 0.000972 0.002495 0.021566 8C 3s 0.254042 0.084753 -0.506458 0.130853 0.032595 0.033547 8C 4s -1.272180 -0.347784 2.401035 -0.679662 -0.233229 -0.812253 8C 5s -0.321977 0.611650 -0.509305 0.496746 -0.119723 -3.439050 8C 1pz 0.037588 0.017467 -0.080933 -0.059266 0.001310 0.043881 8C 1px 0.061061 -0.001028 -0.018049 0.025182 0.046280 0.022590 8C 1py -0.037361 0.020238 0.090007 -0.102405 0.000188 -0.130238 8C 2pz 0.530231 0.101281 -0.758535 0.189060 0.126881 0.157683 8C 2px 0.069865 0.021961 -0.699748 0.122513 -0.036863 0.134691 8C 2py -0.766516 -0.161877 1.302880 -0.392055 -0.192555 -0.623477 8C 3pz 0.127663 0.189958 -0.409186 0.267091 -0.109982 0.221762 8C 3px 0.452966 -0.006129 -0.113161 0.128623 0.133543 0.142059 8C 3py -0.373792 0.130755 0.571304 0.026148 -0.135345 -1.271655 8C 1dz2 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0.009576 0.015101 34O 2dx2y2 -0.036047 0.062363 0.035082 -0.022408 0.004158 -0.002184 34O 2dxy 0.011497 -0.035230 -0.060298 -0.021601 -0.019367 0.040694 34O 1f0 -0.001498 0.002489 0.002349 -0.000740 -0.000362 0.000379 34O 1f+1 0.001932 -0.004758 -0.001879 0.003656 -0.000750 0.000740 34O 1f-1 -0.001014 0.002110 -0.000596 -0.000562 -0.001552 0.000737 34O 1f+2 0.000275 -0.000253 -0.003661 -0.002157 -0.002882 -0.002354 34O 1f-2 -0.002332 0.001364 -0.000967 -0.000793 -0.001580 -0.004548 34O 1f+3 0.003882 -0.005871 -0.004928 0.004734 -0.001406 0.001643 34O 1f-3 -0.001362 0.003516 -0.003197 -0.001384 -0.002072 -0.003091 35O 1s 0.002249 0.001391 -0.010994 -0.013937 0.002845 0.006095 35O 2s 0.001616 0.002225 -0.024842 -0.030416 0.008357 0.013259 35O 3s 0.074515 0.029123 -0.006617 -0.025205 -0.049403 0.018185 35O 4s -0.679798 -0.186925 0.604660 0.988685 0.161713 -0.458659 35O 5s 2.000066 -0.451071 -1.802074 -3.694849 0.637070 0.965081 35O 1pz -0.036434 0.011394 -0.024040 -0.031776 0.007788 0.025697 35O 1px -0.012065 0.011878 -0.006549 -0.011202 0.055037 -0.010901 35O 1py -0.027912 -0.006864 -0.045972 -0.012500 0.030408 -0.028522 35O 2pz -0.023060 -0.044543 0.017594 -0.128560 0.007258 0.060699 35O 2px -0.060392 -0.145484 0.023263 -0.108064 0.201075 -0.056966 35O 2py -0.032844 -0.109353 -0.043296 -0.113240 0.091189 -0.015580 35O 3pz -0.204594 0.190739 0.293487 1.142763 -0.169652 -0.490403 35O 3px 0.565755 -0.066473 -0.714855 -1.315104 0.439463 0.280352 35O 3py -0.099136 0.102005 0.087789 0.258420 0.306132 -0.128089 35O 1dz2 -0.005818 0.002237 -0.002342 -0.002373 0.005615 0.001589 35O 1dxz -0.002523 0.003393 -0.007269 -0.004644 0.007361 0.001010 35O 1dyz -0.008816 0.002624 -0.005434 0.001908 0.007671 -0.000796 35O 1dx2y2 -0.001404 0.000107 0.007049 0.006451 -0.004734 0.002191 35O 1dxy -0.001534 0.001375 -0.001214 0.003575 -0.001373 -0.002279 35O 2dz2 -0.030480 0.005481 -0.020613 0.062558 -0.024270 -0.013670 35O 2dxz 0.025962 -0.007891 -0.005374 -0.017747 0.046198 -0.000682 35O 2dyz -0.068792 0.024255 -0.010984 0.005233 0.018747 0.001779 35O 2dx2y2 -0.003326 -0.029090 0.001052 -0.034300 0.001790 0.023015 35O 2dxy 0.019828 -0.057888 -0.020936 -0.025316 0.035084 -0.011528 35O 1f0 -0.000283 0.002057 -0.002212 -0.001134 0.001659 -0.001098 35O 1f+1 -0.003471 0.003021 0.000728 0.003787 -0.002330 0.000306 35O 1f-1 -0.002474 0.004370 -0.000404 0.003657 0.001291 0.000974 35O 1f+2 0.001828 -0.002419 0.003035 0.000827 -0.002590 -0.001633 35O 1f-2 -0.000876 -0.000331 0.001792 -0.000807 -0.000762 0.000083 35O 1f+3 -0.001101 -0.000065 0.000671 0.004361 -0.003072 -0.002500 35O 1f-3 -0.003373 0.005577 0.000293 0.005134 -0.002447 -0.000570 282 283 284 285 286 287 1.23257 1.30539 1.30951 1.31718 1.32844 1.32890 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000071 0.001945 -0.000796 0.000481 -0.000538 0.006066 0Cu 2s 0.000606 -0.003532 0.001980 -0.001119 0.001486 -0.017494 0Cu 3s 0.000067 0.020188 -0.007353 0.004567 -0.004718 0.051987 0Cu 4s -0.006958 0.002742 -0.007181 0.003550 -0.007334 0.090544 0Cu 5s -0.001574 -0.089135 0.004616 -0.099817 0.182531 -2.347420 0Cu 6s -0.109175 -0.099199 0.259647 -0.013289 -0.048110 0.155900 0Cu 1pz 0.016534 0.000314 -0.004011 0.009666 -0.001435 0.004150 0Cu 1px 0.001692 -0.011285 0.002477 0.002123 0.001267 -0.012388 0Cu 1py 0.016819 0.014737 -0.007135 -0.000611 -0.001705 -0.005543 0Cu 2pz -0.054241 -0.000449 0.013926 -0.035038 -0.000446 -0.015299 0Cu 2px -0.006028 0.038098 -0.009099 -0.007842 -0.006236 0.044606 0Cu 2py -0.053074 -0.052781 0.027454 0.002240 0.005851 0.020077 0Cu 3pz 0.026365 -0.006351 -0.013477 0.053501 0.050691 0.027031 0Cu 3px 0.010440 -0.030190 0.011221 0.013112 0.023697 -0.069311 0Cu 3py -0.006290 0.074783 -0.043887 -0.003726 -0.003787 -0.031449 0Cu 1dz2 -0.034568 -0.001300 0.000237 0.060763 -0.023562 0.010140 0Cu 1dxz 0.056583 -0.005257 -0.004356 -0.022031 0.032071 0.026248 0Cu 1dyz 0.002192 0.031960 -0.010791 0.108930 0.008066 -0.008857 0Cu 1dx2y2 0.004840 0.025479 -0.026813 0.008345 0.015037 -0.034614 0Cu 1dxy 0.054206 -0.046987 0.015245 0.044814 0.000410 -0.014381 0Cu 2dz2 -0.024985 -0.001805 0.001345 0.039803 -0.001312 0.006338 0Cu 2dxz 0.037747 -0.007014 0.002823 -0.008558 -0.001994 0.015654 0Cu 2dyz 0.001181 0.021354 -0.011333 0.085454 0.000542 -0.008386 0Cu 2dx2y2 0.005842 0.012763 -0.025994 0.009648 0.001522 -0.021972 0Cu 2dxy 0.033582 -0.020750 0.028683 0.034616 0.001034 -0.010952 0Cu 3dz2 0.164467 -0.003553 -0.004849 -0.437473 0.006614 -0.029946 0Cu 3dxz -0.247315 0.056902 -0.022203 0.092826 0.013092 -0.117246 0Cu 3dyz -0.016436 -0.209095 0.089704 -0.969268 -0.011436 0.106919 0Cu 3dx2y2 -0.042163 -0.122082 0.187295 -0.113213 -0.012569 0.169577 0Cu 3dxy -0.234718 0.140671 -0.194208 -0.390727 -0.012107 0.098057 0Cu 4pz 0.458932 0.069888 -0.020011 -0.282125 -0.667384 -0.245137 0Cu 4px -0.096950 -0.044857 0.084678 -0.069129 -0.244118 0.598573 0Cu 4py 1.223090 -0.319904 -0.220372 0.032749 -0.065040 0.262865 0Cu 4dz2 -0.116180 -0.031183 0.227022 -0.172010 -0.139493 -0.543442 0Cu 4dxz 0.165155 -0.116955 0.197339 0.515401 0.205097 -0.720777 0Cu 4dyz -0.396104 -0.060160 0.252991 0.353852 -0.358095 -0.234287 0Cu 4dx2y2 -0.112854 -0.634871 0.331938 0.291423 -0.110497 1.146996 0Cu 4dxy -0.609263 0.848075 -0.369216 0.123269 -0.048653 0.094259 0Cu 1f0 -0.002110 0.002455 0.000457 -0.001259 -0.000473 -0.001727 0Cu 1f+1 -0.000300 0.000202 0.000392 0.000419 -0.000311 0.000716 0Cu 1f-1 -0.004144 0.002142 0.000815 0.001473 0.001042 -0.000441 0Cu 1f+2 0.000280 0.000821 0.000260 -0.002116 -0.000849 0.001207 0Cu 1f-2 -0.003070 0.002773 0.000431 0.000340 0.000398 -0.000229 0Cu 1f+3 0.001641 -0.001796 -0.000977 0.001006 0.000055 0.002071 0Cu 1f-3 -0.001679 0.000844 0.000473 -0.000521 0.000045 0.000836 1Cu 1s 0.000099 0.001878 0.000934 0.000502 -0.000238 0.005971 1Cu 2s -0.000733 -0.003385 -0.002348 -0.001197 0.000783 -0.017561 1Cu 3s 0.000094 0.019540 0.008581 0.004724 -0.001871 0.050572 1Cu 4s 0.007853 0.002067 0.008933 0.004033 -0.004557 0.091224 1Cu 5s -0.014157 -0.087318 -0.046906 -0.102357 0.128700 -2.339647 1Cu 6s 0.114102 -0.078708 -0.259620 -0.019672 0.024811 0.180068 1Cu 1pz 0.016547 -0.000012 -0.003406 -0.009562 -0.001223 -0.004398 1Cu 1px 0.001815 0.011090 0.003347 -0.001822 -0.000366 0.012040 1Cu 1py 0.016773 -0.014271 -0.007528 0.000396 -0.002296 0.005513 1Cu 2pz -0.054060 -0.000545 0.011721 0.034718 -0.001239 0.015395 1Cu 2px -0.006424 -0.037312 -0.012101 0.006893 -0.000315 -0.043620 1Cu 2py -0.052684 0.050809 0.028760 -0.001454 0.007995 -0.019854 1Cu 3pz 0.024801 0.006519 -0.010213 -0.053975 0.052004 -0.019779 1Cu 3px 0.010641 0.028499 0.014397 -0.013221 0.014002 0.070586 1Cu 3py -0.007967 -0.070206 -0.045150 0.002690 -0.007363 0.030065 1Cu 1dz2 0.035147 -0.001371 -0.001257 0.066449 0.023898 0.013807 1Cu 1dxz -0.057395 -0.003634 0.005701 -0.019829 -0.036009 0.021206 1Cu 1dyz -0.001789 0.034406 0.011367 0.124600 -0.003095 -0.011330 1Cu 1dx2y2 -0.004927 0.025752 0.027678 0.011551 -0.009629 -0.038685 1Cu 1dxy -0.055078 -0.044894 -0.017319 0.050305 0.002303 -0.013226 1Cu 2dz2 0.025723 -0.001677 -0.001879 0.046467 0.002122 0.007032 1Cu 2dxz -0.038925 -0.005788 -0.002309 -0.008359 -0.000978 0.016073 1Cu 2dyz -0.001001 0.023390 0.011941 0.101089 0.003671 -0.009909 1Cu 2dx2y2 -0.006062 0.012898 0.026580 0.012074 0.001866 -0.024388 1Cu 2dxy -0.034847 -0.019228 -0.030000 0.040106 0.001236 -0.011004 1Cu 3dz2 -0.167353 -0.001894 0.009981 -0.455462 -0.015854 -0.033905 1Cu 3dxz 0.249329 0.048438 0.019013 0.085247 0.005865 -0.114137 1Cu 3dyz 0.010084 -0.213519 -0.088056 -1.005920 -0.033516 0.109791 1Cu 3dx2y2 0.042088 -0.120166 -0.189094 -0.121894 -0.015276 0.177276 1Cu 3dxy 0.235952 0.126835 0.203254 -0.400413 -0.009889 0.092431 1Cu 4pz 0.471025 -0.042408 -0.028968 0.309918 -0.679174 0.133445 1Cu 4px -0.097552 0.052886 0.074915 0.090617 -0.155322 -0.640835 1Cu 4py 1.235874 0.312983 -0.217206 -0.038250 -0.032137 -0.239064 1Cu 4dz2 0.110892 -0.018754 -0.227206 -0.143798 0.212473 -0.516023 1Cu 4dxz -0.176109 -0.108989 -0.237558 0.491331 -0.094151 -0.707677 1Cu 4dyz 0.400874 -0.077931 -0.263247 0.410208 0.404149 -0.200982 1Cu 4dx2y2 0.117532 -0.645371 -0.344205 0.295440 -0.040000 1.139831 1Cu 4dxy 0.611419 0.808854 0.399770 0.159527 0.054899 0.071945 1Cu 1f0 -0.002027 -0.002369 0.000291 0.001196 -0.000654 0.001589 1Cu 1f+1 -0.000307 -0.000246 0.000356 -0.000376 -0.000228 -0.000721 1Cu 1f-1 -0.003967 -0.002078 0.000792 -0.001477 0.000904 0.000572 1Cu 1f+2 0.000293 -0.000729 0.000070 0.002114 -0.000576 -0.001370 1Cu 1f-2 -0.002973 -0.002676 0.000290 -0.000278 0.000351 0.000186 1Cu 1f+3 0.001612 0.001731 -0.000873 -0.001017 0.000279 -0.001913 1Cu 1f-3 -0.001686 -0.000834 0.000420 0.000513 0.000179 -0.000788 2C 1s 0.009712 0.004044 0.002101 0.008730 -0.006506 0.008506 2C 2s 0.019965 0.013737 0.007989 0.025337 -0.024187 0.031668 2C 3s 0.077647 -0.181790 -0.234877 -0.225528 0.484155 -0.538478 2C 4s -0.973125 0.644470 1.251017 0.355605 -2.232035 2.301249 2C 5s -2.930786 -1.189002 1.587145 -5.416923 -1.754329 0.709122 2C 1pz -0.127725 -0.024201 -0.032593 -0.098320 -0.015276 -0.034223 2C 1px -0.034904 0.036768 -0.023581 -0.002668 0.034524 -0.063694 2C 1py -0.055387 0.014521 0.139295 -0.027175 -0.037648 0.087424 2C 2pz -0.691486 0.235778 0.439146 0.297205 -0.855651 0.935438 2C 2px -0.200678 -0.003808 0.043326 0.044030 -0.145689 0.197728 2C 2py -0.271586 0.222801 0.168997 0.173763 -0.683290 0.583752 2C 3pz -1.187351 -0.173411 0.533344 -1.254625 -0.414973 0.380940 2C 3px -0.449459 -0.005067 0.183413 -0.360748 0.141920 -0.131390 2C 3py -0.158325 0.058478 0.315600 -0.437241 -0.901202 0.673451 2C 1dz2 0.009184 0.002559 0.017460 0.009044 0.013334 -0.000804 2C 1dxz 0.006313 -0.001265 0.008457 0.001455 0.000972 0.004633 2C 1dyz 0.014842 -0.002422 -0.015961 0.007471 -0.000348 -0.009813 2C 1dx2y2 -0.010128 -0.001260 0.014275 -0.005232 0.010212 0.001848 2C 1dxy 0.001054 -0.002504 0.001484 -0.001157 0.003315 -0.001795 2C 2dz2 -0.141817 0.100795 -0.035944 0.070882 -0.369059 0.295123 2C 2dxz 0.090442 0.162662 0.031982 0.135146 -0.304430 0.183793 2C 2dyz -0.527098 0.087835 0.139162 0.208665 -0.126364 0.305674 2C 2dx2y2 -0.066211 -0.101259 -0.147464 -0.149018 0.282627 -0.282031 2C 2dxy -0.197710 0.012776 0.053733 0.117294 0.121228 -0.056960 2C 1f0 0.002059 -0.002128 0.003755 -0.004494 -0.007806 0.005451 2C 1f+1 -0.015379 0.001367 0.001445 0.007936 0.014765 -0.010475 2C 1f-1 0.001572 0.006936 0.023327 0.013184 -0.043604 0.031968 2C 1f+2 0.022553 0.004352 -0.003850 0.000328 -0.005924 0.001360 2C 1f-2 0.009156 0.009882 0.016855 0.004301 -0.023859 0.015133 2C 1f+3 -0.004548 0.004014 -0.005675 0.007638 -0.003434 0.001359 2C 1f-3 -0.015275 -0.006093 0.002325 -0.009129 0.016837 -0.010069 3C 1s -0.004328 0.001025 -0.001012 -0.006812 -0.005144 0.010949 3C 2s -0.012024 0.005301 -0.001324 -0.018295 -0.020230 0.038694 3C 3s 0.119274 -0.098529 0.076280 0.112232 0.453561 -0.606934 3C 4s -0.246966 0.494707 -0.552269 0.116324 -2.159934 2.424332 3C 5s 1.227686 1.210985 -3.405336 5.357394 -0.836912 -0.805068 3C 1pz -0.038641 0.039516 -0.029952 0.024385 -0.152470 0.066892 3C 1px -0.013751 -0.030703 -0.030161 0.069461 -0.064383 0.048014 3C 1py -0.058906 0.005660 -0.019963 -0.078380 -0.060526 0.070196 3C 2pz 0.012291 0.090511 -0.084120 -0.022672 -0.362251 0.566296 3C 2px -0.054984 0.102019 -0.098355 -0.079608 -0.292625 0.384254 3C 2py 0.090269 -0.254518 0.131709 0.094883 0.883614 -0.989016 3C 3pz -0.145748 0.271027 -0.664256 0.466553 -0.397505 0.492272 3C 3px -0.025216 0.158381 -0.352622 0.432058 -0.316223 0.321573 3C 3py -0.451954 -0.303242 0.439854 -1.302704 0.429896 0.063380 3C 1dz2 0.005028 0.000413 -0.013022 0.001032 0.017492 0.002347 3C 1dxz 0.001718 -0.000095 -0.008941 -0.004930 0.013138 -0.001186 3C 1dyz -0.000090 0.004859 0.005908 0.006713 -0.016980 0.006400 3C 1dx2y2 0.007978 0.004453 0.000362 0.006998 0.009920 -0.004359 3C 1dxy 0.001664 -0.002923 0.001352 0.009290 -0.003590 0.004079 3C 2dz2 -0.180703 0.104557 -0.121880 -0.063228 -0.112946 0.031041 3C 2dxz -0.055168 -0.060026 0.006872 0.008198 -0.171226 0.273877 3C 2dyz 0.119705 -0.122425 -0.237507 0.172635 0.321538 -0.232365 3C 2dx2y2 -0.070655 -0.168534 0.175950 0.116348 0.167340 -0.403309 3C 2dxy 0.029991 0.042912 -0.057192 0.010886 0.207031 -0.295703 3C 1f0 0.006460 -0.005592 0.025569 0.008076 0.021842 -0.029352 3C 1f+1 -0.004766 0.000066 0.005519 0.005996 -0.003636 -0.010995 3C 1f-1 0.004262 -0.001972 -0.008391 0.004797 -0.004649 0.005808 3C 1f+2 0.006739 -0.007268 0.024756 0.004323 0.026694 -0.027052 3C 1f-2 0.006935 0.004685 -0.000289 0.003227 0.010197 -0.005831 3C 1f+3 -0.001340 -0.015082 -0.001773 0.004541 -0.012403 0.010745 3C 1f-3 -0.002992 -0.006649 -0.009377 0.009968 -0.001198 0.008392 4C 1s -0.012011 0.001358 -0.010532 -0.000227 0.019574 -0.004581 4C 2s -0.033969 0.004296 -0.031243 -0.002901 0.056482 -0.011914 4C 3s 0.025356 -0.095594 0.211509 0.063582 -0.327574 -0.053890 4C 4s -0.295303 0.174868 -0.279790 -0.774795 0.588785 0.243256 4C 5s 2.733944 -0.312705 0.613303 -1.502784 -0.814933 0.926607 4C 1pz -0.092160 0.020412 0.051100 -0.083131 -0.156270 0.080894 4C 1px -0.002524 0.078640 0.021714 0.035087 -0.018242 -0.022888 4C 1py -0.130108 -0.021258 0.048584 -0.037966 -0.036904 0.086382 4C 2pz -0.708338 0.314503 0.535963 0.319867 -0.813779 1.150302 4C 2px -0.099287 0.267345 0.076458 0.412393 -0.119218 0.204514 4C 2py -0.330859 0.338233 0.067370 0.328042 -0.738043 0.674554 4C 3pz -1.762591 -0.833627 2.339129 -5.934658 -2.870938 1.999565 4C 3px -0.110526 -0.098238 0.143697 -1.016637 -0.643314 0.508096 4C 3py -1.689003 -0.666219 1.847691 -4.184905 -1.210049 1.200227 4C 1dz2 0.016930 0.007336 -0.015076 0.011559 -0.023344 -0.000240 4C 1dxz 0.010863 -0.004919 -0.011614 0.005337 -0.012554 -0.001952 4C 1dyz 0.019186 0.000371 0.013169 0.023407 0.003500 0.008558 4C 1dx2y2 -0.008719 -0.001160 -0.016343 -0.002302 -0.012971 0.009880 4C 1dxy 0.002811 0.007489 0.001494 0.001619 -0.002878 0.005790 4C 2dz2 0.296044 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7C 2dz2 -0.305312 -0.280501 0.470184 -0.333950 -0.370553 -0.660098 7C 2dxz 0.101016 -0.028721 0.384736 0.208867 -0.556389 -0.824076 7C 2dyz -0.591729 -0.150335 0.046026 -0.096424 -0.441107 -0.456842 7C 2dx2y2 -0.375502 0.209445 -0.213818 0.126600 0.988214 1.027878 7C 2dxy -0.366164 0.298457 -0.170264 0.176215 0.272388 0.230772 7C 1f0 -0.009824 0.001101 0.008822 -0.004405 0.007213 0.008507 7C 1f+1 -0.013045 0.010569 0.004436 0.005594 0.009894 0.024662 7C 1f-1 -0.019013 -0.005414 0.004303 -0.003512 -0.013847 -0.022839 7C 1f+2 0.009488 -0.003142 0.005872 0.007080 0.005649 -0.011689 7C 1f-2 -0.006021 -0.002229 0.002151 -0.005049 -0.002109 -0.008480 7C 1f+3 -0.003160 0.002668 0.000609 0.006146 -0.004406 -0.008907 7C 1f-3 -0.003717 0.017472 -0.002012 0.012270 0.006592 0.023234 8C 1s 0.004260 0.000952 0.001304 -0.006980 0.003410 0.011682 8C 2s 0.011836 0.005082 0.002393 -0.019053 0.014245 0.041701 8C 3s -0.117767 -0.091964 -0.092418 0.127742 -0.364447 -0.673073 8C 4s 0.245004 0.457843 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0.003141 0.004586 8C 2dz2 0.177080 0.097431 0.128539 -0.040561 0.107110 0.034348 8C 2dxz 0.056806 -0.062718 -0.008746 -0.026924 0.132805 0.310650 8C 2dyz -0.119918 -0.127989 0.224722 0.180455 -0.283255 -0.278552 8C 2dx2y2 0.072688 -0.157174 -0.193577 0.099301 -0.107941 -0.426412 8C 2dxy -0.027451 0.045000 0.053625 0.041267 -0.162166 -0.337295 8C 1f0 0.006142 0.004376 0.026351 -0.007444 0.017333 0.031764 8C 1f+1 -0.004672 -0.000536 0.005701 -0.006367 -0.005172 0.011136 8C 1f-1 0.004369 0.002204 -0.008526 -0.005024 -0.004127 -0.006474 8C 1f+2 0.006772 0.006176 0.025608 -0.003858 0.022924 0.030077 8C 1f-2 0.006859 -0.004725 -0.000051 -0.003490 0.009470 0.007425 8C 1f+3 -0.001450 0.015055 -0.000943 -0.001963 -0.010899 -0.012975 8C 1f-3 -0.002921 0.007203 -0.009018 -0.009161 -0.000481 -0.009053 9C 1s -0.009566 0.004083 -0.002005 0.008588 0.005591 0.009312 9C 2s -0.019492 0.013796 -0.007596 0.024702 0.020570 0.034637 9C 3s -0.083898 -0.184308 0.225074 -0.207613 -0.415832 -0.597834 9C 4s 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-0.001891 -0.000864 -0.003039 -0.001832 9C 2dz2 0.152957 0.090276 0.041995 0.043541 0.325752 0.340779 9C 2dxz -0.096882 0.170150 -0.027844 0.148418 0.285635 0.223792 9C 2dyz 0.531380 0.082445 -0.129113 0.188663 0.094975 0.321245 9C 2dx2y2 0.065180 -0.106385 0.150280 -0.152627 -0.240854 -0.315491 9C 2dxy 0.187738 0.016511 -0.063903 0.152478 -0.115106 -0.070886 9C 1f0 0.001690 0.002558 0.002953 0.006857 -0.007255 -0.006406 9C 1f+1 -0.015167 -0.001274 0.002051 -0.009261 0.013084 0.011934 9C 1f-1 0.000884 -0.007634 0.022431 -0.012343 -0.038671 -0.036961 9C 1f+2 0.021983 -0.004400 -0.004296 -0.001901 -0.004877 -0.001717 9C 1f-2 0.009302 -0.010793 0.016586 -0.003869 -0.022578 -0.018705 9C 1f+3 -0.004899 -0.003775 -0.006589 -0.007647 -0.003806 -0.001678 9C 1f-3 -0.016019 0.006521 0.001076 0.008747 0.015987 0.012759 10H 1s -0.010947 -0.008655 -0.009410 -0.026609 0.032924 -0.041719 10H 2s 0.207938 0.115524 0.010447 0.110937 -0.183638 0.092924 10H 3s 0.189433 0.123806 -0.007765 0.365110 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0.314037 0.028928 30O 3py 0.287907 -0.088274 -0.490256 0.629888 0.052824 -0.483179 30O 1dz2 0.000736 -0.000103 -0.002395 -0.000484 -0.002243 0.002681 30O 1dxz -0.002621 -0.003251 0.003940 0.000896 -0.000144 -0.001575 30O 1dyz -0.000741 -0.004657 0.003566 -0.010410 0.006232 -0.004727 30O 1dx2y2 0.004236 0.001179 0.000848 -0.005445 0.005135 -0.007113 30O 1dxy 0.000904 0.002159 0.000409 -0.004107 -0.005951 0.004662 30O 2dz2 0.005888 0.010764 -0.016762 -0.001661 0.014608 -0.002208 30O 2dxz 0.007007 0.063683 0.037443 0.006020 0.003270 0.003725 30O 2dyz 0.005217 0.053651 0.042729 -0.100530 -0.009385 0.016150 30O 2dx2y2 -0.008815 0.039441 0.007780 -0.035163 0.038768 -0.010924 30O 2dxy -0.026634 -0.058592 -0.027113 0.012545 0.005088 -0.012971 30O 1f0 -0.002778 -0.001019 -0.003475 -0.000296 -0.001017 0.001383 30O 1f+1 0.002937 -0.000727 -0.001338 0.001306 0.003174 -0.001893 30O 1f-1 -0.000536 -0.000373 0.000773 0.000054 0.001851 -0.001086 30O 1f+2 0.001645 0.003709 0.003669 -0.000435 0.000428 -0.000848 30O 1f-2 0.000677 0.004077 0.002893 -0.000123 -0.001332 0.004226 30O 1f+3 0.001116 -0.000446 0.001349 0.000085 0.001881 -0.005372 30O 1f-3 0.001114 0.001809 0.003956 -0.001084 0.003392 0.000482 31O 1s 0.007866 0.001382 -0.000872 -0.005674 0.000507 0.004227 31O 2s 0.017433 0.000490 -0.000103 -0.007333 0.001774 0.007074 31O 3s 0.012394 0.067805 -0.035355 -0.125486 -0.001098 0.076016 31O 4s -0.532075 -0.361547 0.201358 1.164767 -0.035792 -0.726896 31O 5s 1.562216 -1.614886 -1.777156 -4.149575 -1.925224 -0.166192 31O 1pz -0.018988 -0.040118 -0.046145 0.032538 0.001782 -0.028119 31O 1px 0.008670 0.050767 0.028909 0.007243 0.015846 -0.029192 31O 1py -0.025822 0.027216 0.020966 -0.027225 0.052686 0.046262 31O 2pz 0.016705 -0.203356 -0.159111 -0.002949 -0.111468 -0.211485 31O 2px 0.029766 0.243200 0.031957 -0.070606 0.088004 0.114612 31O 2py -0.067803 0.188912 0.148834 0.039490 0.245228 0.289329 31O 3pz -0.026821 -0.096681 0.232448 0.170518 -0.240840 -0.407101 31O 3px -0.852241 0.779472 0.255372 1.109029 0.361638 0.013639 31O 3py 0.281756 0.094830 -0.467100 -0.690196 -0.025961 0.547602 31O 1dz2 -0.000709 -0.000245 0.002410 -0.000499 0.001853 0.003007 31O 1dxz 0.002558 -0.003127 -0.004092 0.000555 0.000332 -0.001523 31O 1dyz 0.000745 -0.004361 -0.003806 -0.009627 -0.005944 -0.005829 31O 1dx2y2 -0.004164 0.001398 -0.000919 -0.004464 -0.004383 -0.008244 31O 1dxy -0.000840 0.002229 -0.000136 -0.004115 0.005207 0.005542 31O 2dz2 -0.005829 0.009773 0.016580 0.001362 -0.013949 -0.003946 31O 2dxz -0.006700 0.065283 -0.036112 0.003948 -0.002892 0.004543 31O 2dyz -0.005294 0.056143 -0.037989 -0.098306 0.003791 0.018389 31O 2dx2y2 0.008860 0.040096 -0.007372 -0.034813 -0.038762 -0.017281 31O 2dxy 0.026620 -0.058735 0.023929 0.018120 -0.003453 -0.016038 31O 1f0 -0.002773 0.001249 -0.003523 0.000175 -0.000792 -0.001459 31O 1f+1 0.002936 0.000649 -0.001244 -0.001679 0.002855 0.002421 31O 1f-1 -0.000532 0.000324 0.000897 -0.000134 0.001660 0.001349 31O 1f+2 0.001564 -0.003819 0.003526 0.000479 0.000303 0.000874 31O 1f-2 0.000669 -0.004189 0.002677 0.000674 -0.000753 -0.004568 31O 1f+3 0.001108 0.000356 0.001357 -0.000572 0.001081 0.005728 31O 1f-3 0.001134 -0.001962 0.003885 0.001279 0.003509 -0.000136 32O 1s -0.000473 0.001392 0.000045 -0.000188 0.000295 -0.005289 32O 2s -0.000985 0.002378 -0.000312 -0.000609 0.000586 -0.012635 32O 3s -0.001304 0.013793 0.004690 0.004343 0.001923 0.008308 32O 4s 0.034552 -0.234992 -0.090002 -0.004858 -0.031159 0.317715 32O 5s -0.137992 1.077750 0.555497 -0.030460 0.106353 -1.245484 32O 1pz 0.001364 0.014055 0.007717 -0.000173 0.006287 -0.002719 32O 1px 0.001123 -0.033533 -0.023596 -0.001062 0.001931 0.007665 32O 1py -0.012989 -0.016084 0.012741 0.001157 0.001435 -0.001498 32O 2pz -0.017989 0.037855 0.026416 -0.072056 -0.023947 -0.022394 32O 2px 0.004420 -0.043669 -0.035124 -0.020578 -0.012777 0.056679 32O 2py -0.023289 -0.033839 -0.003872 -0.003370 0.001702 -0.020566 32O 3pz 0.134542 0.008524 -0.019106 0.181745 0.038317 0.085424 32O 3px -0.060065 -0.262678 -0.179478 0.065374 0.024950 -0.246333 32O 3py 0.091646 0.879167 0.550381 -0.018233 0.005521 -0.219604 32O 1dz2 -0.000594 0.005924 0.004608 -0.002100 -0.000587 -0.001563 32O 1dxz 0.001097 0.002268 0.001920 0.002558 0.000966 -0.001782 32O 1dyz -0.000864 -0.003667 -0.001973 0.001937 0.000090 0.000782 32O 1dx2y2 0.000326 0.000664 0.000911 0.001105 0.000153 0.002564 32O 1dxy 0.000666 0.006925 0.003287 0.000525 0.000222 -0.001172 32O 2dz2 0.023832 0.253283 0.181331 -0.111544 0.020622 -0.059171 32O 2dxz -0.049859 0.074416 0.069630 0.137854 -0.028326 -0.042082 32O 2dyz -0.035937 -0.116553 -0.061418 0.054457 -0.049365 0.017582 32O 2dx2y2 -0.015861 0.071242 0.056289 0.059039 -0.015513 0.020610 32O 2dxy 0.002121 0.194051 0.100726 0.013181 -0.014801 -0.031255 32O 1f0 0.000035 0.000261 0.000920 -0.000216 0.000113 -0.001945 32O 1f+1 0.001040 0.000269 -0.000411 -0.001122 0.000377 0.001136 32O 1f-1 -0.000264 0.001485 0.002343 -0.002698 -0.000371 -0.001610 32O 1f+2 -0.000803 0.000062 -0.000464 0.002116 -0.000382 0.001598 32O 1f-2 -0.000928 0.000688 0.001524 0.002879 0.000602 -0.001098 32O 1f+3 0.000643 0.002005 0.000682 -0.000676 0.000081 0.000998 32O 1f-3 0.000839 0.001535 0.000645 -0.001513 -0.000076 0.000313 33O 1s -0.012457 0.000395 0.001508 0.003806 0.005132 0.004936 33O 2s -0.026725 0.000170 0.002140 0.005197 0.011426 0.009036 33O 3s -0.047730 0.020884 0.020659 0.079706 0.022007 0.071084 33O 4s 0.948393 -0.172731 -0.193142 -0.865743 -0.446368 -0.694088 33O 5s -1.707401 0.446881 1.847722 4.465945 -1.078655 -1.190019 33O 1pz 0.005384 -0.012880 0.049908 -0.010364 -0.036864 -0.053292 33O 1px -0.032370 -0.032902 -0.002231 -0.038536 0.034406 0.010433 33O 1py -0.037259 0.014891 -0.017730 -0.029212 -0.033683 -0.040790 33O 2pz 0.021840 -0.073842 0.218165 0.091078 -0.255694 -0.377651 33O 2px -0.177803 -0.013235 -0.044313 -0.087977 0.176077 0.261546 33O 2py -0.095570 0.007881 0.017017 0.020777 -0.135032 -0.141087 33O 3pz 0.312196 0.057778 -0.290822 -0.595856 -0.308719 -0.429984 33O 3px 0.913076 -0.147162 -0.513033 -1.359869 0.225433 0.559357 33O 3py 0.711214 -0.435784 0.050831 -0.835935 -0.018225 0.030692 33O 1dz2 0.002298 0.000333 -0.003093 -0.002406 0.005830 0.006876 33O 1dxz -0.003662 0.000582 0.004477 0.002773 -0.004650 -0.007175 33O 1dyz -0.002445 0.001813 -0.002115 -0.009088 0.004170 0.003972 33O 1dx2y2 0.002265 -0.002011 0.001132 -0.002999 -0.000400 -0.001054 33O 1dxy -0.000718 -0.003727 0.000830 -0.001750 -0.005849 -0.004264 33O 2dz2 0.017308 0.003368 -0.063465 -0.010870 0.007521 0.010768 33O 2dxz -0.028031 -0.007315 -0.010969 0.004605 -0.008634 0.032601 33O 2dyz 0.017256 0.012059 0.006468 -0.030667 0.003495 -0.009611 33O 2dx2y2 -0.030880 -0.034376 -0.004050 0.022688 -0.014983 -0.007810 33O 2dxy -0.005722 0.007144 -0.013398 -0.000119 -0.023399 -0.001065 33O 1f0 -0.000893 -0.001143 0.003051 0.000238 -0.001948 -0.000022 33O 1f+1 -0.003796 0.004560 -0.001055 0.002090 0.002510 0.003297 33O 1f-1 -0.003848 0.000619 0.000189 -0.000441 0.000693 0.002261 33O 1f+2 0.001803 -0.000900 -0.000902 0.000010 0.003599 -0.001887 33O 1f-2 -0.000474 -0.000537 -0.001807 0.000380 0.000262 0.003703 33O 1f+3 -0.000984 -0.000276 -0.000186 0.001220 0.003895 0.001700 33O 1f-3 -0.003163 0.000343 -0.000452 0.003420 -0.000750 0.001411 34O 1s 0.010312 -0.002362 -0.001409 -0.003374 0.002344 0.006332 34O 2s 0.022163 -0.003603 -0.001160 -0.004168 0.006073 0.010976 34O 3s 0.030921 -0.035264 -0.038151 -0.078258 -0.001699 0.099717 34O 4s -0.768426 0.312424 0.265376 0.837733 -0.133501 -0.978647 34O 5s 2.219881 -0.591068 -2.113004 -4.569186 -1.597782 -0.125114 34O 1pz -0.016111 -0.021383 -0.013315 0.014077 0.016626 -0.027337 34O 1px -0.011517 0.038088 -0.054826 -0.025071 -0.027834 -0.038449 34O 1py -0.020802 -0.008937 0.001339 -0.034752 0.045032 0.056941 34O 2pz 0.030739 -0.071033 -0.094499 -0.031302 -0.011217 -0.053930 34O 2px 0.004680 0.051891 -0.195912 -0.147857 -0.212416 -0.428700 34O 2py -0.073091 0.037575 0.105027 0.054679 0.182583 0.212713 34O 3pz -0.515528 0.157886 0.472723 0.998603 0.032019 -0.209735 34O 3px 0.256869 0.200598 0.226544 -0.795052 -0.549585 -0.522127 34O 3py 0.725671 0.095005 -0.298617 -1.061771 -0.110603 0.275403 34O 1dz2 0.000278 0.000946 -0.002318 -0.005003 -0.000377 -0.002516 34O 1dxz -0.001455 0.002420 0.002748 0.000689 0.001812 0.004594 34O 1dyz 0.002021 -0.001001 -0.002166 -0.008318 -0.000464 0.001640 34O 1dx2y2 -0.002916 -0.004408 0.000073 0.000035 0.002962 0.003981 34O 1dxy -0.001390 -0.004582 -0.004533 -0.006514 -0.008400 -0.007754 34O 2dz2 -0.001703 -0.031233 -0.013454 -0.024654 -0.015333 0.020890 34O 2dxz -0.017214 0.036718 0.032433 0.018545 0.001106 -0.006635 34O 2dyz 0.013860 -0.021912 -0.012607 -0.023182 0.009574 0.018352 34O 2dx2y2 0.025071 -0.006080 0.019072 -0.031963 -0.033151 -0.029972 34O 2dxy -0.007530 -0.048134 -0.036801 -0.019040 -0.021811 0.020345 34O 1f0 0.002411 0.002600 0.000573 -0.001978 0.001871 -0.000720 34O 1f+1 -0.002129 0.000924 -0.003385 -0.000332 0.000587 0.001198 34O 1f-1 -0.001249 -0.000810 0.000109 -0.000234 -0.000370 -0.001082 34O 1f+2 -0.002062 -0.001885 -0.002297 -0.000015 -0.003965 -0.004194 34O 1f-2 -0.001247 0.000396 0.001411 0.001706 0.000669 -0.001619 34O 1f+3 -0.001468 0.000883 -0.003297 0.001360 -0.001593 0.001469 34O 1f-3 0.000659 -0.001598 -0.001562 0.001317 0.000340 -0.004257 35O 1s -0.012353 0.002729 0.001115 0.005955 0.003156 0.003032 35O 2s -0.026188 0.004086 0.000791 0.006916 0.006794 0.005089 35O 3s -0.052728 0.055049 0.028913 0.152334 0.023087 0.059328 35O 4s 0.954077 -0.457591 -0.193098 -1.336016 -0.338494 -0.515355 35O 5s -1.774584 0.072057 1.785018 3.959713 -1.409415 -1.290401 35O 1pz -0.012385 -0.007223 0.025951 -0.040434 -0.015470 -0.046478 35O 1px 0.029159 -0.035030 0.040813 -0.027699 -0.033115 -0.006111 35O 1py -0.021302 -0.025282 -0.009164 -0.029097 -0.047961 -0.031853 35O 2pz -0.079950 -0.037370 0.142037 0.033667 -0.139256 -0.198189 35O 2px 0.150005 -0.197316 0.146884 -0.144784 -0.222875 -0.284347 35O 2py -0.025281 -0.089366 0.069779 -0.026171 -0.217797 -0.231578 35O 3pz 0.823714 -0.065879 -0.460831 -0.996519 -0.098988 -0.097033 35O 3px -0.434934 -0.094340 0.140072 0.592550 -0.212943 -0.596503 35O 3py 0.468900 -0.054198 -0.142193 -0.482291 -0.106246 -0.354304 35O 1dz2 -0.001135 -0.000565 0.002407 -0.005693 -0.000295 -0.001629 35O 1dxz 0.002997 0.002093 -0.004080 -0.003264 0.007512 0.009268 35O 1dyz -0.001842 -0.000262 -0.002663 -0.009659 0.002868 0.004869 35O 1dx2y2 0.002913 0.002861 -0.002383 0.001008 -0.002454 -0.002035 35O 1dxy 0.001390 -0.000127 -0.000334 -0.002270 0.007223 0.007388 35O 2dz2 -0.018123 0.051785 -0.027123 -0.016939 -0.008209 0.016686 35O 2dxz 0.035530 -0.027632 -0.045346 -0.055118 0.010450 0.003234 35O 2dyz 0.032202 -0.043600 -0.010078 -0.072676 -0.003053 0.006811 35O 2dx2y2 -0.007085 0.004996 -0.027574 -0.016719 -0.020553 -0.020648 35O 2dxy 0.006070 -0.024681 -0.003884 -0.073460 0.006965 -0.015931 35O 1f0 -0.003118 0.000396 -0.000587 0.000910 0.003717 0.003778 35O 1f+1 -0.002532 0.002438 0.003127 0.001353 -0.001524 0.000717 35O 1f-1 -0.002492 0.001704 -0.000011 0.000791 0.000110 0.003889 35O 1f+2 0.005170 -0.000500 -0.000303 -0.001927 -0.002609 -0.004153 35O 1f-2 -0.001115 -0.000305 0.000304 0.000779 -0.002606 -0.002103 35O 1f+3 0.001029 0.000546 0.002120 0.000331 -0.001007 -0.001843 35O 1f-3 -0.000980 0.000508 0.000825 0.001305 -0.003029 0.002390 288 289 290 291 292 293 1.34118 1.35676 1.36301 1.40688 1.41802 1.43619 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.001505 -0.000029 -0.000558 -0.005668 -0.000693 0.000190 0Cu 2s -0.003258 0.000734 0.001207 0.014863 0.000188 0.000868 0Cu 3s 0.014744 0.000865 -0.005470 -0.051274 -0.009003 0.004027 0Cu 4s 0.009989 -0.008396 -0.003996 -0.077361 0.012550 -0.015441 0Cu 5s -0.119157 0.163542 0.030048 1.497415 -0.356873 0.358832 0Cu 6s 0.018274 -0.042444 0.082657 0.650234 0.123452 -0.112540 0Cu 1pz -0.001193 0.011717 -0.017040 -0.006247 0.001170 0.012176 0Cu 1px -0.008644 0.004858 -0.002070 0.022754 0.008166 0.000525 0Cu 1py 0.010802 0.003346 -0.002752 0.014377 -0.000819 0.004901 0Cu 2pz 0.004195 -0.044493 0.057286 0.020137 -0.002952 -0.037205 0Cu 2px 0.028261 -0.017768 0.007058 -0.073647 -0.024112 -0.001609 0Cu 2py -0.032536 -0.012623 0.008645 -0.048161 -0.003110 -0.014906 0Cu 3pz -0.000900 0.088155 -0.029252 -0.006440 -0.009819 -0.018740 0Cu 3px -0.009125 0.029437 -0.002561 0.026933 -0.020422 -0.000965 0Cu 3py -0.021031 0.024453 0.002828 0.029005 0.069028 -0.008732 0Cu 1dz2 -0.002505 -0.012502 -0.030636 -0.013575 0.016423 0.009732 0Cu 1dxz 0.003102 -0.011323 0.041731 -0.015756 0.003021 -0.024128 0Cu 1dyz 0.020793 -0.051717 -0.010563 0.000121 0.001925 0.001479 0Cu 1dx2y2 0.040291 -0.010459 0.003922 0.023630 -0.022484 0.006723 0Cu 1dxy -0.068164 -0.027863 0.022163 0.001046 0.008694 -0.010294 0Cu 2dz2 -0.003228 -0.019704 -0.013351 -0.015427 0.008872 -0.001950 0Cu 2dxz 0.003864 0.002413 0.021738 -0.020224 0.005692 -0.006011 0Cu 2dyz 0.009234 -0.053587 0.003990 -0.000907 0.000944 -0.006875 0Cu 2dx2y2 0.018303 -0.006441 0.004629 0.031396 -0.010941 0.003912 0Cu 2dxy -0.026921 -0.023892 0.014507 0.006504 0.003149 -0.005019 0Cu 3dz2 0.019191 0.225350 0.104607 0.139316 -0.075766 0.022346 0Cu 3dxz -0.031111 -0.008208 -0.159489 0.183409 -0.044800 0.057086 0Cu 3dyz -0.067466 0.629346 -0.023920 0.013445 -0.014312 0.085799 0Cu 3dx2y2 -0.132402 0.085794 -0.036325 -0.279820 0.099237 -0.029252 0Cu 3dxy 0.197795 0.276008 -0.108457 -0.058421 -0.009516 0.054948 0Cu 4pz -0.226427 -0.742129 -1.066834 -0.096012 0.368053 1.266139 0Cu 4px -0.415448 -0.234547 -0.246341 0.373118 0.749728 0.117643 0Cu 4py 1.161560 -0.214538 -0.324502 0.497553 -1.349127 0.561536 0Cu 4dz2 -0.098231 -1.096655 1.105466 0.407478 -0.441689 -0.918959 0Cu 4dxz -0.329863 0.779244 -0.777869 0.366348 0.148524 1.347343 0Cu 4dyz 0.072835 -2.080098 1.506792 0.111899 0.127806 -0.898716 0Cu 4dx2y2 -0.137577 -0.212751 -0.172505 -0.474482 0.746691 -0.193122 0Cu 4dxy 0.478473 -0.753823 0.262810 0.090457 -0.629096 0.074425 0Cu 1f0 -0.001289 -0.000679 0.000014 -0.002041 0.002610 -0.000172 0Cu 1f+1 -0.000069 0.000517 0.001124 0.000847 0.000215 -0.002185 0Cu 1f-1 -0.001136 0.004561 0.003139 -0.001066 0.003026 -0.003932 0Cu 1f+2 -0.002295 -0.003747 -0.002407 0.001075 0.003865 0.003118 0Cu 1f-2 -0.001606 0.000635 0.000126 -0.000617 0.004714 -0.000690 0Cu 1f+3 0.001259 0.001723 0.001444 0.002031 -0.002314 -0.001433 0Cu 1f-3 -0.000041 0.000215 -0.000025 0.000909 0.002416 -0.001048 1Cu 1s -0.001639 0.000087 0.000514 0.005658 -0.000651 0.000262 1Cu 2s 0.003793 0.000471 -0.001133 -0.015296 0.000015 0.000686 1Cu 3s -0.015636 0.001972 0.005004 0.050379 -0.008737 0.004688 1Cu 4s -0.013671 -0.007529 0.003844 0.081416 0.013629 -0.014279 1Cu 5s 0.196738 0.156983 -0.021151 -1.525908 -0.376122 0.332783 1Cu 6s -0.028125 -0.069575 -0.083099 -0.649768 0.112717 -0.139604 1Cu 1pz -0.001505 -0.013047 -0.015718 -0.005987 -0.000839 -0.012317 1Cu 1px -0.009113 -0.004546 -0.001852 0.022883 -0.007720 -0.000114 1Cu 1py 0.010234 -0.004333 -0.002734 0.014256 0.000819 -0.004338 1Cu 2pz 0.005336 0.048718 0.052219 0.019281 0.001760 0.037549 1Cu 2px 0.029882 0.016660 0.006126 -0.074033 0.022618 0.000294 1Cu 2py -0.030313 0.015784 0.008609 -0.047623 0.003133 0.012873 1Cu 3pz -0.002916 -0.088016 -0.019882 -0.006109 0.010980 0.019158 1Cu 3px -0.011321 -0.027876 0.000017 0.027029 0.021216 0.001296 1Cu 3py -0.025149 -0.024555 0.002332 0.027917 -0.068687 0.011249 1Cu 1dz2 0.002295 -0.012341 0.032828 0.013908 0.016860 0.010217 1Cu 1dxz -0.004560 -0.014560 -0.040647 0.016494 0.003745 -0.025342 1Cu 1dyz -0.021352 -0.054355 0.018179 0.000031 0.002070 -0.000403 1Cu 1dx2y2 -0.039481 -0.010694 -0.002270 -0.024145 -0.023952 0.004473 1Cu 1dxy 0.067167 -0.034235 -0.019169 -0.001473 0.009225 -0.011829 1Cu 2dz2 0.002735 -0.021095 0.016909 0.016136 0.009581 -0.001626 1Cu 2dxz -0.004387 0.000818 -0.022654 0.021045 0.006722 -0.006217 1Cu 2dyz -0.010315 -0.058894 0.003970 0.001275 0.001824 -0.008015 1Cu 2dx2y2 -0.018196 -0.007504 -0.003747 -0.032538 -0.012229 0.002355 1Cu 2dxy 0.027356 -0.028925 -0.011737 -0.006806 0.003261 -0.006626 1Cu 3dz2 -0.014030 0.223282 -0.133353 -0.141743 -0.077966 0.022070 1Cu 3dxz 0.035006 0.003517 0.160193 -0.186529 -0.052786 0.055629 1Cu 3dyz 0.076914 0.632997 -0.052118 -0.015790 -0.016760 0.099330 1Cu 3dx2y2 0.128695 0.088921 0.026006 0.282537 0.107675 -0.014197 1Cu 3dxy -0.190709 0.298384 0.078841 0.059775 -0.007520 0.069095 1Cu 4pz -0.210083 0.632424 -1.125991 -0.082710 -0.350157 -1.272392 1Cu 4px -0.391968 0.219796 -0.267768 0.374222 -0.737201 -0.110449 1Cu 4py 1.177989 0.132775 -0.312871 0.494240 1.332938 -0.566224 1Cu 4dz2 0.076482 -1.206359 -0.971589 -0.400990 -0.423286 -0.939622 1Cu 4dxz 0.390987 0.827229 0.699587 -0.400606 0.127542 1.343286 1Cu 4dyz -0.125058 -2.229970 -1.278681 -0.108768 0.158154 -0.903601 1Cu 4dx2y2 0.094712 -0.196481 0.177045 0.485714 0.750727 -0.169732 1Cu 4dxy -0.488277 -0.746886 -0.173361 -0.075817 -0.616777 0.090156 1Cu 1f0 -0.001295 0.000705 -0.000072 -0.001996 -0.002443 0.000330 1Cu 1f+1 -0.000076 -0.000395 0.001140 0.000795 -0.000201 0.002255 1Cu 1f-1 -0.001275 -0.004017 0.003257 -0.001028 -0.002860 0.003854 1Cu 1f+2 -0.002106 0.003414 -0.002632 0.001074 -0.003657 -0.002909 1Cu 1f-2 -0.001601 -0.000517 0.000053 -0.000579 -0.004463 0.000849 1Cu 1f+3 0.001243 -0.001526 0.001590 0.001962 0.002213 0.001381 1Cu 1f-3 -0.000029 -0.000171 -0.000041 0.000879 -0.002339 0.001039 2C 1s 0.002600 -0.009403 -0.011498 0.005981 0.000084 -0.002052 2C 2s 0.011664 -0.029792 -0.041637 0.020471 0.000187 -0.006946 2C 3s -0.272029 0.361395 0.515788 -0.199807 -0.020446 0.104027 2C 4s 1.299809 -0.956454 -1.731683 0.533003 0.129632 -0.278999 2C 5s 0.577233 4.980178 3.922019 -0.735228 0.236467 1.159339 2C 1pz -0.017201 0.004939 0.011391 -0.093703 -0.039123 0.083754 2C 1px -0.067032 0.110090 0.007178 0.173499 0.031795 -0.208982 2C 1py 0.082446 0.024111 0.035193 0.036139 0.035946 -0.058084 2C 2pz 0.602114 -0.391958 -0.622734 0.322095 0.145264 -0.247488 2C 2px 0.201517 -0.181459 -0.164770 -0.298910 -0.039819 0.255475 2C 2py 0.290681 -0.242133 -0.591487 0.042619 -0.042735 0.045924 2C 3pz 0.309147 0.942902 0.439614 -0.179956 0.007953 0.404222 2C 3px -0.091141 0.402759 0.315605 0.334723 -0.019129 -0.395545 2C 3py 0.303254 0.520198 0.133694 0.105977 0.058911 0.076741 2C 1dz2 0.002424 0.006100 0.004077 0.008861 0.004885 -0.014463 2C 1dxz 0.004274 -0.009977 0.006283 -0.021272 -0.004392 0.025824 2C 1dyz -0.009091 -0.002797 0.008738 -0.003488 -0.000587 0.001771 2C 1dx2y2 0.008745 -0.001260 -0.008989 -0.002053 -0.000788 0.003613 2C 1dxy 0.000908 -0.006227 0.000224 -0.008568 -0.000135 0.014581 2C 2dz2 0.125637 -0.266659 -0.353576 -0.059161 -0.049092 0.143644 2C 2dxz -0.000603 0.160747 -0.158880 0.342329 0.060172 -0.324474 2C 2dyz 0.282035 -0.343070 -0.409054 0.006398 0.002102 -0.004098 2C 2dx2y2 -0.139339 0.045839 0.157840 -0.155193 -0.053149 0.097423 2C 2dxy -0.013314 0.193542 0.026539 0.424901 0.156379 -0.453012 2C 1f0 0.001687 -0.021562 -0.002945 -0.025501 -0.011574 0.021408 2C 1f+1 -0.003787 0.009384 0.002860 0.014177 0.010304 -0.024499 2C 1f-1 0.015803 -0.019265 0.003779 -0.004439 0.006986 -0.007870 2C 1f+2 -0.006155 0.016718 -0.006206 0.009833 0.002260 -0.001100 2C 1f-2 0.005036 0.003754 -0.000753 0.006440 0.003235 -0.015898 2C 1f+3 0.000909 -0.001842 -0.001728 -0.006123 -0.003831 0.004790 2C 1f-3 0.000826 -0.006567 0.004833 -0.010724 -0.002970 0.008604 3C 1s -0.010392 0.009265 -0.001728 -0.008033 -0.000918 0.003446 3C 2s -0.039486 0.028933 -0.006808 -0.026979 -0.002796 0.011148 3C 3s 0.627482 -0.326562 0.031078 0.271065 0.016652 -0.111114 3C 4s -2.507634 0.788261 0.051585 -0.726299 -0.047923 0.203518 3C 5s 1.760262 -4.898458 1.359048 1.380716 0.105461 -1.418782 3C 1pz 0.016753 -0.029107 0.017228 -0.034931 0.070917 -0.000978 3C 1px -0.036577 0.044794 0.032929 0.189207 -0.215706 -0.026908 3C 1py 0.001233 0.045589 -0.047550 0.022787 -0.030965 -0.010740 3C 2pz -0.778623 0.189005 -0.062891 -0.060540 -0.074478 -0.010874 3C 2px -0.384104 0.046231 -0.062862 -0.411281 0.281290 0.055734 3C 2py 1.006462 -0.345095 0.190728 0.099596 0.011613 -0.009360 3C 3pz -0.376541 -0.485656 0.160739 -0.134287 0.130192 -0.202143 3C 3px -0.306127 -0.222498 0.054904 0.347893 -0.437902 -0.065872 3C 3py -0.184996 0.990461 -0.351167 -0.099899 -0.034621 0.218525 3C 1dz2 -0.008545 -0.000245 -0.001737 0.003764 -0.005386 0.001076 3C 1dxz 0.000465 0.000262 -0.001177 -0.004391 0.009917 -0.000072 3C 1dyz -0.002915 -0.003547 0.002134 -0.010619 0.011489 0.001829 3C 1dx2y2 -0.009403 -0.002347 -0.006033 -0.014638 0.011860 0.004802 3C 1dxy -0.008607 0.002901 0.002302 0.018316 -0.025881 -0.004466 3C 2dz2 0.120852 -0.072074 0.029572 -0.237584 0.262354 0.048638 3C 2dxz -0.338384 0.146158 -0.025257 0.256724 -0.332930 -0.079379 3C 2dyz 0.247806 -0.206909 0.125745 0.205095 -0.160118 -0.080564 3C 2dx2y2 0.510491 -0.061175 0.081320 0.390824 -0.314224 -0.061952 3C 2dxy 0.363534 -0.195142 0.063233 -0.152642 0.290782 0.004945 3C 1f0 0.019430 -0.006744 -0.005934 0.012140 -0.016898 -0.004922 3C 1f+1 0.016489 -0.001680 0.002877 -0.008574 0.007701 0.008122 3C 1f-1 -0.004731 0.001312 0.009789 -0.003586 -0.004771 0.002514 3C 1f+2 0.018650 -0.006296 -0.012878 0.003895 -0.012334 -0.000338 3C 1f-2 -0.001242 -0.011376 -0.000360 -0.012038 0.007169 -0.003304 3C 1f+3 -0.008854 0.016622 0.010053 0.025819 -0.026135 -0.007236 3C 1f-3 -0.008529 0.000186 0.000329 0.011565 -0.021308 -0.005382 4C 1s -0.005259 -0.003300 -0.017330 0.009825 -0.002781 0.001564 4C 2s -0.014913 -0.006289 -0.053766 0.030907 -0.008703 0.005989 4C 3s 0.075090 -0.168080 0.715930 -0.419738 0.097178 -0.206117 4C 4s -0.095175 1.473615 -2.123591 1.245633 -0.321918 1.000018 4C 5s 0.544447 2.632156 -1.617523 0.509180 0.455369 1.111449 4C 1pz 0.013690 -0.025233 -0.112962 -0.114247 -0.045878 0.098269 4C 1px -0.075873 0.146530 -0.045097 0.172940 0.030846 -0.254388 4C 1py 0.183880 0.071331 0.013327 0.141790 0.053241 -0.052939 4C 2pz 0.673471 -0.517723 -1.134065 0.727882 0.018625 -0.256333 4C 2px 0.301721 0.341042 -0.478772 -0.536944 0.173120 0.763173 4C 2py 0.212901 -0.180352 -0.921402 0.058970 -0.024025 0.170560 4C 3pz 1.002079 5.646869 2.041744 0.173587 0.367212 1.154518 4C 3px 0.303687 0.599189 -0.286313 -1.245346 -0.156665 1.712706 4C 3py 1.011675 3.744404 1.330578 -0.253882 0.216809 1.319454 4C 1dz2 -0.010254 -0.005564 0.010514 0.005496 -0.002845 -0.006331 4C 1dxz -0.001350 -0.004202 0.007326 -0.013917 0.003815 0.010678 4C 1dyz 0.006441 -0.008259 -0.003105 0.000347 0.007161 0.002411 4C 1dx2y2 -0.001663 0.004977 -0.013476 0.007973 0.002717 0.005054 4C 1dxy -0.001289 -0.006895 -0.011406 -0.001987 -0.006796 0.004881 4C 2dz2 -0.472910 -0.174096 0.588090 -0.455432 -0.236022 0.471800 4C 2dxz -0.457667 0.707726 0.464861 0.316387 0.256156 -0.808604 4C 2dyz -0.213343 0.316963 0.369946 -0.082725 0.022923 0.123937 4C 2dx2y2 0.444563 0.035642 -0.682779 0.338204 0.134157 0.043242 4C 2dxy 0.035925 0.527114 -0.260169 0.481736 0.129486 -0.495276 4C 1f0 -0.001322 -0.001666 0.015961 -0.016234 0.004309 -0.003775 4C 1f+1 -0.009363 -0.016728 0.052447 -0.026643 -0.000071 -0.014636 4C 1f-1 0.012796 -0.021978 -0.028500 0.014429 -0.001089 -0.014516 4C 1f+2 0.000125 0.001325 -0.030556 0.024627 -0.006690 -0.000737 4C 1f-2 0.006049 -0.004166 -0.017098 -0.000668 0.000710 0.008636 4C 1f+3 -0.000484 -0.013236 -0.010931 0.013458 -0.003138 -0.009690 4C 1f-3 -0.009899 -0.018072 0.057054 -0.011782 0.000028 -0.025522 5C 1s 0.000158 0.005112 -0.008504 -0.010945 -0.003424 0.004085 5C 2s -0.001381 0.011894 -0.025961 -0.034312 -0.010634 0.011743 5C 3s 0.204167 0.089884 0.312272 0.459916 0.159778 -0.051185 5C 4s -0.656042 -1.251623 -0.815988 -1.360193 -0.572971 -0.128326 5C 5s -1.088708 -2.735370 -0.206500 -0.590651 -0.279400 -1.185547 5C 1pz -0.018763 -0.067514 -0.179508 0.005365 0.057414 -0.003321 5C 1px -0.083417 0.031185 0.005954 0.228278 -0.284816 -0.052735 5C 1py 0.157313 0.036433 -0.111938 0.112483 -0.065682 -0.009168 5C 2pz -0.966174 0.157268 -0.054546 -0.184246 -0.158908 -0.007558 5C 2px -0.383551 0.317283 -0.076780 -0.884207 0.452229 0.220658 5C 2py 1.315860 -0.302434 0.421819 0.284010 0.180852 -0.007118 5C 3pz 0.414270 -3.318390 0.581217 0.800693 -0.596125 -1.030038 5C 3px 0.499535 -2.328585 0.777623 -0.873666 1.268176 -0.458456 5C 3py 0.054793 5.388630 -1.492927 -0.589038 0.506519 1.631683 5C 1dz2 0.015659 -0.004826 0.006212 0.009413 -0.002851 -0.006962 5C 1dxz 0.015425 0.008662 0.006397 -0.001848 0.006065 0.010713 5C 1dyz -0.000564 -0.008705 0.001795 -0.000361 0.004726 0.001963 5C 1dx2y2 0.004737 -0.005880 -0.000577 -0.012446 0.003808 0.001767 5C 1dxy 0.000217 -0.000944 -0.001971 0.005148 -0.008986 0.008017 5C 2dz2 0.444233 0.013370 0.053244 -0.018714 0.333200 0.031003 5C 2dxz 0.813796 0.113146 0.136037 0.431768 -0.408791 0.085796 5C 2dyz -0.374677 0.344611 -0.006035 0.246555 -0.385018 0.014221 5C 2dx2y2 -1.145931 0.255699 -0.118044 -0.009754 -0.590263 -0.112907 5C 2dxy -0.506860 -0.061661 -0.123118 -0.690965 0.873533 0.199885 5C 1f0 0.043400 -0.001944 0.013219 0.015580 0.008030 0.003230 5C 1f+1 0.028164 -0.002793 0.010429 0.032051 -0.001601 -0.005777 5C 1f-1 0.006785 0.000262 0.006257 -0.005197 0.004035 -0.000267 5C 1f+2 0.020569 -0.012600 0.008871 0.011377 0.000788 -0.004879 5C 1f-2 -0.011450 -0.014489 -0.007331 -0.002066 -0.015316 -0.006837 5C 1f+3 0.014492 0.009517 0.013978 0.024690 0.003888 0.004224 5C 1f-3 -0.034725 -0.009854 -0.021260 -0.023380 -0.005805 0.000481 6C 1s 0.000232 0.005231 0.008309 0.011038 -0.004681 0.002660 6C 2s 0.002468 0.012244 0.025750 0.034506 -0.014584 0.007316 6C 3s -0.207878 0.087072 -0.333926 -0.458205 0.208616 0.003791 6C 4s 0.647223 -1.243339 0.980866 1.341550 -0.716314 -0.298399 6C 5s 0.994114 -2.755459 0.516996 0.618653 -0.313649 -1.251360 6C 1pz -0.015508 0.049732 -0.184659 0.007121 -0.055566 -0.002762 6C 1px -0.083493 -0.030689 0.012315 0.225270 0.287689 0.063478 6C 1py 0.154673 -0.052752 -0.104601 0.111881 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0.000562 -0.003838 -0.003916 -0.006371 -0.000739 32O 3s -0.015638 -0.005048 0.019881 0.019938 -0.012804 0.029726 32O 4s 0.128884 -0.000681 -0.033557 -0.012586 0.298157 -0.178671 32O 5s -0.547893 0.142280 0.057269 -0.141000 -1.090949 0.512578 32O 1pz -0.000954 -0.020662 0.024369 -0.005769 0.004502 0.012158 32O 1px 0.019623 -0.016674 -0.006468 0.011146 0.010488 -0.009653 32O 1py -0.026939 -0.005308 0.006436 0.016681 -0.031566 0.010619 32O 2pz -0.013564 0.011888 0.004782 -0.006878 -0.042141 -0.027579 32O 2px 0.014154 -0.005696 0.017184 0.029614 0.026102 -0.000755 32O 2py 0.017994 -0.000043 -0.028431 -0.013074 0.017182 -0.037501 32O 3pz 0.017554 0.147211 0.324472 -0.023421 0.223901 0.497714 32O 3px 0.283679 0.003843 -0.032686 0.071682 0.068160 0.139985 32O 3py -0.514903 0.132672 0.210388 -0.026554 -0.583987 0.310815 32O 1dz2 -0.004583 -0.001287 -0.000777 -0.001093 -0.002215 -0.000557 32O 1dxz -0.000788 0.005826 0.005471 -0.001744 0.000320 0.004878 32O 1dyz 0.003317 0.003881 0.003501 -0.000211 0.002081 0.002100 32O 1dx2y2 0.000109 0.002157 0.001635 0.003436 -0.000285 0.001041 32O 1dxy -0.003703 0.003096 0.002891 0.001502 -0.001783 0.002201 32O 2dz2 -0.177544 -0.078133 -0.052889 0.013540 -0.151929 -0.031479 32O 2dxz -0.012964 0.215131 0.153403 -0.053493 -0.016842 0.109126 32O 2dyz 0.093211 0.164726 0.176760 0.011350 0.011373 0.113392 32O 2dx2y2 -0.065779 0.088536 0.089923 0.168771 -0.090491 0.078547 32O 2dxy -0.054270 0.122242 0.132567 -0.024907 0.043606 0.092347 32O 1f0 0.000603 0.001428 -0.000271 -0.003700 0.001310 -0.001799 32O 1f+1 -0.000383 -0.001382 0.000956 0.002295 -0.001153 0.001390 32O 1f-1 -0.000576 0.001661 0.000081 -0.001017 -0.002069 -0.001677 32O 1f+2 -0.000111 0.000991 0.001939 0.003153 -0.001032 0.002114 32O 1f-2 -0.001447 -0.000267 -0.001765 -0.001117 0.000813 -0.000091 32O 1f+3 -0.000526 -0.000247 0.000674 0.002327 -0.000397 0.001238 32O 1f-3 -0.002226 0.000365 0.001284 0.000227 -0.001057 0.000036 33O 1s -0.003074 -0.005976 0.007709 0.003920 -0.001489 0.006356 33O 2s -0.006729 -0.009591 0.014422 0.011180 -0.002677 0.015111 33O 3s -0.017426 -0.093389 0.095150 -0.054114 -0.018757 0.003971 33O 4s 0.299770 0.991868 -0.948914 -0.029107 0.164345 -0.477447 33O 5s 0.692005 -2.563932 0.342944 1.020197 0.090179 0.118124 33O 1pz 0.034943 0.040248 0.004212 -0.007515 -0.000801 -0.033704 33O 1px -0.010557 -0.049062 -0.025761 0.052676 -0.029706 0.088901 33O 1py 0.012168 -0.006381 0.013242 0.012313 -0.000861 0.005877 33O 2pz 0.170519 0.079380 -0.187963 0.060326 0.054497 -0.203827 33O 2px -0.111030 -0.209754 0.208917 0.000323 -0.112242 0.303916 33O 2py 0.062929 -0.053883 0.009458 0.037059 0.002526 -0.021412 33O 3pz 0.299578 -0.325133 -0.889608 1.320887 -0.360387 1.441875 33O 3px -0.209013 0.976216 0.138559 -0.628467 -0.002457 -0.416668 33O 3py -0.140658 0.328720 -0.715543 0.598445 -0.072942 0.803270 33O 1dz2 -0.002558 0.006009 0.004434 -0.006222 0.001887 -0.007513 33O 1dxz 0.005135 0.001356 -0.003044 0.002376 0.000199 0.001597 33O 1dyz -0.000870 0.006704 0.001042 -0.004961 -0.000155 -0.005275 33O 1dx2y2 0.001987 -0.002752 -0.002471 0.002462 -0.001485 0.004368 33O 1dxy 0.001528 0.001308 -0.003797 0.003963 -0.000022 0.003727 33O 2dz2 0.014162 0.060985 -0.018626 0.050027 0.002263 0.002208 33O 2dxz 0.008559 0.001011 0.101367 -0.129287 -0.039540 -0.053464 33O 2dyz -0.006828 0.082679 -0.027228 -0.022658 0.021422 -0.040232 33O 2dx2y2 0.010298 -0.002224 -0.024060 0.058387 -0.000706 0.002661 33O 2dxy 0.024626 0.017161 0.022357 -0.057855 0.013216 -0.052301 33O 1f0 -0.000399 0.000404 0.002972 -0.005023 0.000826 -0.000623 33O 1f+1 0.003122 0.001839 0.005745 -0.009015 -0.000603 -0.006737 33O 1f-1 0.000124 -0.001720 0.002737 -0.000850 0.000132 -0.001023 33O 1f+2 -0.002068 -0.001108 -0.007267 0.010982 0.001973 0.005617 33O 1f-2 -0.003922 0.000867 -0.000631 -0.003514 0.002521 -0.001485 33O 1f+3 -0.000882 -0.000060 -0.002171 0.003569 0.000238 0.000110 33O 1f-3 -0.002805 0.001942 0.002082 -0.006348 0.002179 -0.003764 34O 1s 0.009055 0.003805 0.001220 -0.003776 -0.006813 -0.001812 34O 2s 0.017805 0.005468 0.001769 -0.011129 -0.014778 -0.004685 34O 3s 0.087216 0.074849 0.029574 0.061164 -0.033582 0.007259 34O 4s -1.014322 -0.770144 -0.203772 -0.021997 0.653369 0.072132 34O 5s -0.038370 2.613191 -0.163704 -0.920445 -0.205876 0.308370 34O 1pz -0.025062 -0.015783 -0.008237 -0.006867 -0.024837 0.002276 34O 1px -0.020409 -0.026512 0.015395 0.053441 0.105124 0.017827 34O 1py 0.019029 -0.008914 -0.027977 0.025387 0.011934 -0.005390 34O 2pz -0.044828 0.032591 -0.010377 -0.003944 -0.048293 0.016000 34O 2px -0.348783 -0.102304 -0.082658 -0.033823 0.436033 0.078663 34O 2py 0.127598 -0.055136 -0.041952 0.071511 -0.022146 -0.021811 34O 3pz -0.417284 -0.450354 -0.079314 -0.472896 -0.536343 -0.080013 34O 3px -0.725578 1.015207 -0.033666 -1.198804 -1.167440 0.089807 34O 3py 0.578135 0.583720 0.464048 0.939232 1.032118 0.378167 34O 1dz2 -0.003308 0.002229 0.000478 -0.001576 -0.001052 0.000221 34O 1dxz 0.006904 -0.003131 0.003033 0.003602 0.005089 -0.000781 34O 1dyz 0.001706 0.006168 -0.000853 -0.000873 -0.001639 0.000725 34O 1dx2y2 0.002349 0.000515 -0.000898 -0.001747 -0.004166 -0.001855 34O 1dxy -0.006900 0.002502 -0.001004 -0.009149 -0.008795 -0.002619 34O 2dz2 0.029137 -0.013444 0.056498 0.052074 -0.017455 0.005429 34O 2dxz 0.005688 -0.007893 0.042023 -0.033151 -0.018319 0.002267 34O 2dyz 0.016681 0.062346 -0.029805 -0.039921 -0.067306 -0.011061 34O 2dx2y2 -0.035325 -0.009553 -0.006648 -0.135770 -0.043566 -0.020832 34O 2dxy 0.031868 0.040767 0.042089 0.073275 -0.011995 0.005435 34O 1f0 -0.000886 0.000582 0.002308 0.000083 0.002055 0.001217 34O 1f+1 0.000020 -0.000361 0.003717 0.009094 0.003328 0.001256 34O 1f-1 -0.000285 -0.000209 0.000435 -0.002889 -0.002036 0.001458 34O 1f+2 -0.000313 -0.000366 -0.002876 0.000514 -0.001227 -0.001613 34O 1f-2 -0.002654 -0.000251 -0.000001 -0.005036 -0.002539 0.000316 34O 1f+3 0.000609 0.001452 0.006327 0.009586 0.001997 0.002610 34O 1f-3 -0.004126 0.000432 -0.000248 -0.010433 -0.006667 -0.000619 35O 1s -0.001097 0.001132 0.008114 -0.006885 0.001674 -0.007374 35O 2s -0.001989 0.001378 0.013107 -0.014943 0.002843 -0.018017 35O 3s -0.019697 0.030336 0.140560 -0.035647 0.025025 0.014323 35O 4s 0.172170 -0.030370 -1.180420 0.642569 -0.253161 0.546652 35O 5s 0.950650 -2.980046 0.888600 -0.220683 -0.041578 -1.756279 35O 1pz 0.028392 -0.000507 -0.038763 -0.027302 0.002263 -0.037409 35O 1px 0.009277 -0.067153 0.010264 0.027566 -0.018610 0.068634 35O 1py 0.010390 -0.021550 0.007247 0.019377 -0.028722 0.022223 35O 2pz 0.099119 -0.045082 -0.067293 -0.021250 -0.000226 -0.049979 35O 2px 0.123967 -0.306754 -0.276811 0.267119 -0.112195 0.222704 35O 2py 0.094939 -0.155670 -0.104556 0.142578 -0.082289 0.076935 35O 3pz 0.172380 1.199810 -0.967673 -0.354351 0.211294 -0.698143 35O 3px 0.328117 -1.315944 -1.118944 -0.250417 0.051670 -1.697264 35O 3py 0.311448 0.200544 -1.197780 -0.507000 0.070042 -1.199529 35O 1dz2 0.002049 -0.002029 -0.002933 0.002007 -0.002020 0.001976 35O 1dxz -0.005724 -0.004204 0.006871 0.004305 -0.001978 0.007846 35O 1dyz -0.003682 0.003546 0.000683 0.003230 -0.001591 0.007233 35O 1dx2y2 0.003100 0.005239 0.001288 -0.001491 0.000739 -0.002191 35O 1dxy -0.004040 0.005580 0.003944 0.000390 0.001601 0.005379 35O 2dz2 -0.001671 0.022373 0.086042 0.039670 0.004110 0.098063 35O 2dxz 0.008820 -0.042095 -0.055014 0.002316 0.005929 -0.077319 35O 2dyz 0.001884 -0.015116 -0.030854 0.000841 -0.045521 0.061724 35O 2dx2y2 0.033642 -0.041730 -0.053520 0.011625 -0.005962 -0.051629 35O 2dxy -0.000761 -0.064220 -0.118068 -0.020025 0.000049 -0.081254 35O 1f0 -0.000376 -0.001286 0.002626 0.002207 -0.001307 0.004127 35O 1f+1 0.000114 0.000357 0.007028 0.000847 -0.001021 0.006437 35O 1f-1 -0.002042 0.002123 0.003410 -0.001219 0.000121 0.003218 35O 1f+2 0.000921 0.002235 -0.005263 -0.003852 -0.000251 -0.006649 35O 1f-2 0.000273 0.000753 -0.000797 -0.002501 -0.000943 -0.002709 35O 1f+3 0.004734 0.002627 0.003103 0.001097 0.000408 0.000944 35O 1f-3 -0.002691 0.001492 0.007749 0.001987 -0.000457 0.008902 294 295 296 297 298 299 1.45370 1.45777 1.45964 1.46954 1.47535 1.49398 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000096 -0.000511 0.000006 0.000625 -0.000316 0.000908 0Cu 2s 0.000946 0.002137 0.000081 -0.000557 -0.000443 0.000830 0Cu 3s 0.000292 -0.003289 0.000219 0.007455 -0.004977 0.013605 0Cu 4s -0.011913 -0.018704 -0.001338 -0.007106 0.014126 -0.031556 0Cu 5s 0.266253 0.312645 0.020871 0.132965 -0.232844 0.758342 0Cu 6s 0.188557 0.121751 0.030446 -0.055579 0.172873 -0.324663 0Cu 1pz 0.001932 -0.005455 -0.001596 0.002578 -0.001315 -0.001436 0Cu 1px 0.004185 0.002313 -0.000113 -0.000792 -0.002129 -0.002157 0Cu 1py -0.002839 -0.001645 -0.001449 -0.007780 -0.000162 -0.010277 0Cu 2pz -0.006225 0.017476 0.006195 -0.008443 0.004702 0.005967 0Cu 2px -0.013058 -0.007053 0.000771 0.001500 0.007505 0.004573 0Cu 2py 0.009224 0.005365 0.004969 0.026688 0.000963 0.035997 0Cu 3pz 0.002173 -0.007464 -0.010449 0.003275 -0.006214 -0.016499 0Cu 3px 0.001360 -0.001238 -0.003508 0.010724 -0.008998 0.027014 0Cu 3py -0.004658 -0.002322 -0.005010 -0.022913 -0.005531 -0.038149 0Cu 1dz2 -0.033747 0.023757 0.018708 -0.010053 0.002053 0.001230 0Cu 1dxz 0.007294 -0.034724 0.018815 -0.005294 -0.002098 -0.010849 0Cu 1dyz -0.028421 0.027844 0.072274 -0.025261 -0.006036 0.018779 0Cu 1dx2y2 0.022840 0.017431 0.024572 0.004318 -0.002320 0.018901 0Cu 1dxy -0.033677 -0.010213 0.022901 0.001498 -0.006311 0.026923 0Cu 2dz2 -0.014730 0.000480 0.016216 -0.008557 -0.001030 -0.002718 0Cu 2dxz -0.009802 -0.009352 0.000512 -0.004592 -0.000223 -0.004107 0Cu 2dyz -0.020883 0.009418 0.037800 -0.010111 -0.002494 0.000446 0Cu 2dx2y2 0.009629 0.013825 0.009113 0.000900 -0.001309 0.005978 0Cu 2dxy -0.004735 0.009534 0.015837 -0.001145 -0.002288 0.004737 0Cu 3dz2 0.165642 -0.030913 -0.192429 0.050898 -0.009083 0.027675 0Cu 3dxz 0.071541 0.099988 -0.009211 0.036968 -0.003104 0.037716 0Cu 3dyz 0.251287 -0.137106 -0.472452 0.078594 0.019913 0.011683 0Cu 3dx2y2 -0.084223 -0.137571 -0.104260 -0.026145 0.021557 -0.064403 0Cu 3dxy 0.074497 -0.096699 -0.191962 -0.010042 0.026427 -0.064455 0Cu 4pz 0.081490 -0.063423 -0.013377 0.092532 0.030283 0.160529 0Cu 4px 0.093695 0.075299 0.008536 -0.125564 0.027057 -0.510636 0Cu 4py -0.116936 -0.116378 0.003489 -0.155612 0.093549 -0.120761 0Cu 4dz2 0.388394 -0.233167 -0.316729 0.563853 0.076832 -0.048234 0Cu 4dxz -0.057483 0.265616 0.050027 0.222739 -0.001025 0.601724 0Cu 4dyz 0.970620 -0.787966 -0.928633 0.710654 0.158869 -0.893616 0Cu 4dx2y2 -0.025384 -0.270557 -0.134908 0.184071 0.233232 -0.712849 0Cu 4dxy 0.282515 -0.381950 -0.356956 0.082845 0.187312 -0.796426 0Cu 1f0 0.002441 0.000360 0.000387 -0.000449 -0.000145 -0.000292 0Cu 1f+1 0.000415 0.000363 0.000769 0.000196 0.000281 -0.000341 0Cu 1f-1 0.000895 0.002990 -0.002008 -0.000600 -0.000739 -0.001288 0Cu 1f+2 0.002537 -0.000522 0.000839 -0.001035 0.000353 -0.001171 0Cu 1f-2 0.000912 0.002616 0.002088 0.000150 -0.000231 -0.000838 0Cu 1f+3 -0.001107 0.000054 -0.000754 -0.000912 0.000000 -0.000714 0Cu 1f-3 0.001280 0.000303 -0.000752 -0.000585 -0.000010 -0.000438 1Cu 1s 0.000125 0.000547 -0.000019 0.000602 -0.000239 0.000821 1Cu 2s -0.001028 -0.002336 -0.000067 -0.000465 -0.000669 0.001141 1Cu 3s -0.000043 0.003434 -0.000367 0.007312 -0.004321 0.012965 1Cu 4s 0.011971 0.020058 0.001430 -0.007714 0.015498 -0.033450 1Cu 5s -0.248809 -0.334375 -0.021573 0.141323 -0.248539 0.769082 1Cu 6s -0.198188 -0.113609 -0.030008 -0.048196 0.171856 -0.340507 1Cu 1pz 0.002061 -0.005161 -0.000555 -0.002727 0.001144 0.001635 1Cu 1px 0.004423 0.002570 0.000184 0.000581 0.002224 0.002302 1Cu 1py -0.002691 -0.001486 -0.001681 0.007487 0.000132 0.009696 1Cu 2pz -0.006586 0.016430 0.002808 0.009007 -0.004095 -0.006656 1Cu 2px -0.013724 -0.007895 -0.000242 -0.000803 -0.007792 -0.005074 1Cu 2py 0.008641 0.004733 0.005753 -0.025559 -0.000860 -0.033804 1Cu 3pz 0.001814 -0.006564 -0.009553 -0.004123 0.005492 0.017311 1Cu 3px 0.000469 -0.000840 -0.002799 -0.011150 0.009004 -0.026509 1Cu 3py -0.003630 -0.001037 -0.005695 0.020937 0.005393 0.034566 1Cu 1dz2 0.033987 -0.024750 -0.020017 -0.014853 0.001947 0.003345 1Cu 1dxz -0.007055 0.035316 -0.017438 -0.006604 -0.001993 -0.010780 1Cu 1dyz 0.028796 -0.028369 -0.071194 -0.039712 -0.006445 0.023846 1Cu 1dx2y2 -0.021991 -0.017519 -0.025099 0.002351 -0.002633 0.020111 1Cu 1dxy 0.034811 0.010171 -0.023266 -0.004004 -0.006468 0.028433 1Cu 2dz2 0.016416 -0.001731 -0.018156 -0.012394 -0.001054 -0.001126 1Cu 2dxz 0.009374 0.009936 0.000142 -0.004964 -0.000057 -0.004507 1Cu 2dyz 0.024677 -0.011747 -0.042800 -0.020107 -0.003019 0.004361 1Cu 2dx2y2 -0.009252 -0.014361 -0.010069 0.000148 -0.001687 0.006847 1Cu 2dxy 0.006705 -0.010330 -0.017928 -0.004651 -0.002689 0.006806 1Cu 3dz2 -0.170542 0.035110 0.198692 0.084911 -0.010352 0.017285 1Cu 3dxz -0.070001 -0.100123 0.004095 0.039704 -0.004869 0.038774 1Cu 3dyz -0.263705 0.141412 0.475864 0.166436 0.019803 -0.011625 1Cu 3dx2y2 0.078782 0.137885 0.107289 -0.017904 0.024566 -0.069333 1Cu 3dxy -0.082754 0.098614 0.196247 0.022565 0.027801 -0.075106 1Cu 4pz 0.098470 -0.048466 0.049578 -0.095438 -0.030674 -0.161421 1Cu 4px 0.119514 0.080125 0.024470 0.121992 -0.024525 0.509183 1Cu 4py -0.119951 -0.125925 0.002641 0.162042 -0.092921 0.128157 1Cu 4dz2 -0.301491 0.219306 0.252562 0.639342 0.066333 -0.059728 1Cu 4dxz 0.033698 -0.285866 -0.104936 0.218294 -0.008085 0.611081 1Cu 4dyz -0.837866 0.738628 0.737372 0.884551 0.155765 -0.954693 1Cu 4dx2y2 0.021342 0.273573 0.068264 0.189210 0.251021 -0.747009 1Cu 4dxy -0.231803 0.362016 0.281912 0.146953 0.192975 -0.811160 1Cu 1f0 0.002398 0.000360 0.000318 0.000303 0.000146 0.000157 1Cu 1f+1 0.000354 0.000379 0.000720 -0.000093 -0.000267 0.000265 1Cu 1f-1 0.000842 0.002952 -0.002128 0.000296 0.000705 0.001207 1Cu 1f+2 0.002606 -0.000481 0.000891 0.000976 -0.000312 0.001057 1Cu 1f-2 0.000913 0.002647 0.002131 0.000111 0.000221 0.000639 1Cu 1f+3 -0.001097 0.000029 -0.000868 0.000840 -0.000003 0.000768 1Cu 1f-3 0.001347 0.000299 -0.000826 0.000376 0.000024 0.000452 2C 1s -0.001331 -0.041780 0.014372 -0.002329 -0.020772 0.060677 2C 2s -0.004084 -0.132669 0.045232 -0.006036 -0.063992 0.188344 2C 3s 0.041073 1.272064 -0.445971 0.102964 0.678351 -1.902181 2C 4s -0.100453 -2.992543 1.099715 -0.518109 -1.797134 4.644640 2C 5s -0.162923 3.757514 -1.264071 -1.176064 1.187868 -5.245007 2C 1pz -0.069275 -0.030912 0.088861 0.141497 -0.173577 0.192063 2C 1px 0.147846 -0.034835 -0.225458 0.077150 -0.071531 0.076788 2C 1py 0.054135 -0.036951 0.006757 -0.290347 0.106597 0.092753 2C 2pz 0.160496 0.183622 -0.242885 -0.458786 0.474301 -0.879639 2C 2px -0.298960 0.123973 0.471146 -0.215339 0.196843 -0.266556 2C 2py -0.157843 0.151050 -0.085784 0.761400 -0.314103 -0.437468 2C 3pz -0.218337 -0.067795 0.178229 -0.162993 -0.165113 0.368083 2C 3px 0.267447 -0.090363 -0.426569 0.001074 0.000509 0.147669 2C 3py 0.185760 -0.102437 0.036916 -0.408557 -0.195730 0.030139 2C 1dz2 0.005747 0.013010 -0.013311 -0.009570 0.013430 -0.001488 2C 1dxz -0.013803 0.008296 0.010993 0.002289 0.004062 -0.008022 2C 1dyz 0.000460 0.008023 -0.001770 0.001835 -0.001089 -0.012408 2C 1dx2y2 -0.002253 -0.007555 0.008635 -0.019690 0.012106 0.013450 2C 1dxy -0.005138 -0.000799 0.008639 -0.010087 0.005967 -0.000213 2C 2dz2 -0.157483 0.007655 0.054314 0.261775 -0.033168 -0.251436 2C 2dxz 0.147603 -0.048433 -0.314389 0.280848 -0.128315 -0.070090 2C 2dyz -0.009620 0.063922 0.096078 -0.193332 0.261245 -0.368343 2C 2dx2y2 -0.096946 0.008461 0.128375 -0.070676 0.046538 0.091611 2C 2dxy 0.336211 -0.036089 -0.367914 -0.206710 0.156586 -0.022440 2C 1f0 -0.011887 0.001449 0.025131 0.010718 -0.015259 0.017654 2C 1f+1 0.019188 0.013394 -0.021467 -0.010072 0.015454 -0.012682 2C 1f-1 -0.002760 0.003184 -0.001358 -0.003768 -0.029797 0.032134 2C 1f+2 0.007524 -0.009186 -0.005970 0.022925 -0.011727 0.000621 2C 1f-2 0.004689 -0.030477 0.002718 -0.003211 -0.039244 0.074381 2C 1f+3 -0.006297 0.038635 -0.010192 0.011638 0.022445 -0.074015 2C 1f-3 -0.009385 -0.027628 0.025787 -0.023618 -0.003908 0.056290 3C 1s 0.039661 0.001906 0.019464 0.019598 -0.013529 -0.009194 3C 2s 0.126252 0.006024 0.061488 0.059899 -0.042303 -0.029198 3C 3s -1.220747 -0.034269 -0.593303 -0.652019 0.436724 0.326310 3C 4s 2.939016 0.006322 1.389432 1.881429 -1.076615 -0.999375 3C 5s -3.622145 -1.112068 -2.154140 -0.174800 1.220379 -0.154069 3C 1pz 0.071395 -0.035407 -0.107954 0.203366 0.269812 0.097142 3C 1px -0.056912 0.115967 0.235509 0.027362 0.034508 -0.036203 3C 1py -0.042553 0.039166 -0.012491 0.009835 0.235838 0.050205 3C 2pz -0.193579 0.007386 0.224777 -0.534224 -0.778983 -0.332971 3C 2px 0.125577 -0.277278 -0.512708 -0.061671 -0.086191 0.047899 3C 2py 0.164586 -0.046122 0.136517 -0.067633 -0.647569 -0.080268 3C 3pz 0.173154 -0.081399 -0.260734 0.425116 0.019177 -0.091402 3C 3px -0.096819 0.229998 0.414160 0.187485 0.000453 -0.178858 3C 3py -0.105779 0.302062 0.056802 -0.264514 0.072172 0.203358 3C 1dz2 -0.001099 0.000776 0.003112 -0.008454 -0.023588 -0.005424 3C 1dxz -0.007081 -0.004455 -0.006439 -0.009069 -0.017273 -0.002131 3C 1dyz 0.007933 -0.006645 -0.003587 0.001673 -0.000631 0.003876 3C 1dx2y2 0.015838 0.000473 -0.003472 0.008701 -0.004603 -0.000318 3C 1dxy 0.005158 0.009793 0.021173 0.000153 -0.001828 -0.003996 3C 2dz2 0.094421 -0.121792 -0.281727 0.118481 0.028230 0.049520 3C 2dxz -0.115389 0.177681 0.327610 -0.130844 -0.130570 -0.092923 3C 2dyz -0.033250 -0.012965 0.211210 -0.073242 -0.401075 -0.136515 3C 2dx2y2 -0.092727 0.205494 0.206567 0.234901 0.345606 0.084636 3C 2dxy 0.063186 -0.124150 -0.185608 0.072199 -0.064883 0.008116 3C 1f0 0.007853 0.016012 0.019864 -0.003471 0.018790 0.004212 3C 1f+1 0.043193 -0.002779 0.006671 0.041749 0.012536 0.000439 3C 1f-1 0.018652 0.006198 0.012986 0.007559 -0.026100 -0.010267 3C 1f+2 -0.023517 0.010085 -0.008999 -0.031813 0.031412 0.017921 3C 1f-2 0.015553 -0.000269 0.000159 -0.007318 -0.021004 -0.004985 3C 1f+3 -0.003764 0.011313 0.029086 0.014401 -0.008461 -0.007984 3C 1f-3 0.014539 0.004559 0.027629 0.006821 -0.016531 -0.010681 4C 1s 0.001247 -0.043206 0.014890 0.002575 -0.001880 0.026749 4C 2s 0.003790 -0.134057 0.046022 0.007957 -0.006317 0.083190 4C 3s 0.000653 1.580142 -0.529383 -0.008709 0.160284 -1.031077 4C 4s -0.172555 -4.579450 1.581533 -0.244073 -0.791723 3.613382 4C 5s -0.128275 -1.633888 0.915874 -2.968642 -0.916928 3.182902 4C 1pz 0.058260 0.063909 0.054124 0.281462 -0.159297 -0.025760 4C 1px 0.186013 0.020774 -0.150542 0.182633 -0.118697 -0.007523 4C 1py -0.134561 -0.050054 -0.052036 -0.489350 0.266630 0.103141 4C 2pz -0.102136 -0.936244 0.192407 -0.508268 0.093536 0.412975 4C 2px -0.374150 -0.178981 0.149480 -0.330029 0.282422 -0.037063 4C 2py 0.141155 -0.529991 0.209941 0.722440 -0.514907 0.013364 4C 3pz 0.280074 -0.482208 0.270735 -2.250267 -1.280424 1.514685 4C 3px -0.772173 0.064758 1.008380 -0.273794 -0.308440 0.162028 4C 3py -0.636075 -0.292308 0.391624 -2.117006 -0.080707 1.227725 4C 1dz2 -0.000338 0.003517 -0.010441 0.012371 -0.015846 -0.009273 4C 1dxz -0.007587 0.016612 -0.000779 0.009182 -0.005121 -0.010211 4C 1dyz 0.004484 -0.003386 0.002369 -0.017170 0.007095 0.008613 4C 1dx2y2 -0.002172 -0.029193 0.004648 0.011080 -0.013059 0.007468 4C 1dxy -0.010421 -0.010896 0.015466 -0.001649 -0.003567 0.004267 4C 2dz2 -0.276565 0.181534 0.242305 0.155968 0.016567 -0.086787 4C 2dxz 0.388952 0.277151 -0.658237 0.197963 0.131785 -0.139475 4C 2dyz 0.035617 -0.022345 0.044428 -0.041021 -0.000566 0.176661 4C 2dx2y2 -0.031529 -0.538523 0.087666 -0.239495 -0.244188 0.287482 4C 2dxy 0.237329 -0.274729 -0.307628 -0.129600 -0.105180 0.209845 4C 1f0 0.004525 0.030865 -0.006610 0.005990 0.007235 -0.012539 4C 1f+1 0.006661 0.069481 -0.020113 0.003324 0.012035 -0.036915 4C 1f-1 0.002893 -0.026617 0.006287 0.002333 -0.006148 0.031671 4C 1f+2 0.002363 -0.042534 0.016750 -0.001165 -0.004920 0.026869 4C 1f-2 -0.004446 -0.011300 0.004071 -0.000891 0.000588 0.007933 4C 1f+3 0.001073 -0.016383 0.010762 0.006168 -0.008022 0.022606 4C 1f-3 -0.000355 0.065313 -0.018334 -0.000333 0.007655 -0.042705 5C 1s 0.042235 0.007469 0.019210 0.004578 -0.000771 0.000804 5C 2s 0.131135 0.022738 0.059239 0.014544 -0.002816 0.002412 5C 3s -1.574567 -0.248656 -0.667804 -0.308816 0.072128 -0.017580 5C 4s 4.649850 0.664430 1.896797 1.416007 -0.312308 0.015319 5C 5s 1.897762 0.442182 0.598293 3.017953 0.723302 -2.293531 5C 1pz 0.035460 -0.159512 -0.053867 0.293417 0.517798 0.124648 5C 1px -0.041051 0.063565 0.169346 0.042495 0.101103 -0.012333 5C 1py 0.025546 -0.067646 0.058823 0.170987 0.349174 0.094970 5C 2pz 0.519677 0.319420 0.261243 -0.342855 -0.910532 -0.346904 5C 2px 0.364998 -0.144194 -0.043152 0.157696 -0.134022 0.210601 5C 2py -0.956834 0.002755 -0.400496 -0.488589 -0.475677 -0.022806 5C 3pz 0.216003 -0.418345 0.294392 1.699775 0.954772 -0.966850 5C 3px 0.544797 -1.078357 -1.041113 1.124309 0.222641 -0.540474 5C 3py -0.556771 0.259895 0.025628 -2.569096 0.129395 2.023587 5C 1dz2 -0.019459 0.005474 -0.003513 0.001444 0.021745 0.007919 5C 1dxz -0.011330 -0.004449 -0.017545 0.000989 0.013708 0.004332 5C 1dyz -0.009866 -0.008282 -0.007950 -0.010984 -0.013957 0.000840 5C 1dx2y2 0.026244 0.002745 0.002080 0.007945 0.016643 0.009519 5C 1dxy 0.005600 0.005917 0.009166 -0.000813 0.001834 0.001276 5C 2dz2 -0.279262 -0.048803 -0.306142 -0.212855 0.073060 0.123993 5C 2dxz -0.432714 0.157793 0.152870 -0.256270 0.126719 0.146506 5C 2dyz -0.238432 0.075110 0.214593 -0.155453 0.012603 0.020707 5C 2dx2y2 0.424192 0.226938 0.483171 0.361040 0.022717 -0.189791 5C 2dxy 0.362395 -0.288680 -0.533040 0.161463 -0.052050 -0.064848 5C 1f0 -0.056353 -0.009261 -0.018473 -0.008271 0.007507 0.011563 5C 1f+1 -0.054136 -0.010654 -0.023829 -0.012561 0.008467 0.000955 5C 1f-1 -0.000068 0.002146 -0.001731 -0.001990 0.004486 0.004533 5C 1f+2 -0.016385 -0.001585 -0.011392 -0.006500 0.000619 0.002723 5C 1f-2 0.035808 0.009656 0.013416 0.002924 -0.001970 -0.003750 5C 1f+3 -0.046024 -0.004197 -0.016933 -0.018153 0.000508 -0.008040 5C 1f-3 0.064041 0.005980 0.025111 0.017504 -0.005330 -0.004782 6C 1s -0.041367 -0.007872 -0.020461 0.003813 -0.000846 0.001141 6C 2s -0.128293 -0.024076 -0.063306 0.012214 -0.003050 0.003460 6C 3s 1.523106 0.273217 0.741683 -0.284214 0.074882 -0.026671 6C 4s -4.442071 -0.758795 -2.199742 1.341218 -0.318751 0.013920 6C 5s -1.604156 -0.579547 -1.167704 2.985467 0.712929 -2.279124 6C 1pz 0.023032 -0.155104 -0.013752 -0.301102 -0.517419 -0.122557 6C 1px -0.050185 0.062438 0.170389 -0.014964 -0.098850 0.007497 6C 1py 0.020575 -0.068922 0.073235 -0.163286 -0.348173 -0.095109 6C 2pz 0.525684 0.323006 0.225728 0.356902 0.911586 0.349614 6C 2px 0.360582 -0.141508 -0.007668 -0.187075 0.130058 -0.213899 6C 2py -0.927264 -0.012106 -0.469195 0.468551 0.472608 0.015054 6C 3pz -0.036749 -0.295016 0.708581 -1.637916 -0.949077 0.952390 6C 3px 0.411153 -0.986607 -0.728479 -1.282904 -0.230828 0.577011 6C 3py -0.149049 0.051983 -0.657933 2.543163 -0.136276 -2.009699 6C 1dz2 0.019511 -0.005250 0.004033 0.001029 0.021873 0.008306 6C 1dxz 0.010422 0.004406 0.017185 0.002548 0.013722 0.003808 6C 1dyz 0.009381 0.008486 0.009027 -0.010110 -0.013959 0.000519 6C 1dx2y2 -0.025780 -0.002967 -0.003480 0.008755 0.016628 0.009423 6C 1dxy -0.005602 -0.006149 -0.009489 -0.002131 0.001864 0.001529 6C 2dz2 0.249816 0.060445 0.348179 -0.181200 0.076545 0.116403 6C 2dxz 0.412998 -0.138383 -0.094893 -0.293106 0.125677 0.159507 6C 2dyz 0.229290 -0.060900 -0.177017 -0.195978 0.012058 0.029449 6C 2dx2y2 -0.375402 -0.244406 -0.551557 0.303471 0.020300 -0.175588 6C 2dxy -0.374535 0.268744 0.479069 0.253516 -0.051059 -0.094055 6C 1f0 -0.055156 -0.010152 -0.020694 0.008015 -0.007802 -0.011947 6C 1f+1 -0.051961 -0.011765 -0.027088 0.011585 -0.008364 -0.000602 6C 1f-1 0.000183 0.002152 -0.002179 0.001824 -0.004511 -0.004648 6C 1f+2 -0.016015 -0.001672 -0.012443 0.005524 -0.000622 -0.002627 6C 1f-2 0.034145 0.010319 0.014603 -0.002639 0.001994 0.003589 6C 1f+3 -0.043927 -0.005133 -0.020297 0.017479 -0.000680 0.008370 6C 1f-3 0.061156 0.007220 0.029118 -0.016942 0.005493 0.004473 7C 1s -0.001805 0.043648 -0.013551 0.001290 -0.001677 0.026518 7C 2s -0.005738 0.135461 -0.041618 0.004000 -0.005694 0.082439 7C 3s 0.041704 -1.603774 0.450771 0.037813 0.152434 -1.022021 7C 4s -0.010735 4.670543 -1.267476 -0.386542 -0.765375 3.588006 7C 5s -0.132226 1.797336 -0.381427 -3.037281 -0.900925 3.189742 7C 1pz 0.049437 0.061448 0.089950 -0.274648 0.159863 0.013644 7C 1px 0.173335 0.022762 -0.136987 -0.215621 0.120361 0.012029 7C 1py -0.107897 -0.053214 -0.124809 0.486558 -0.268419 -0.087254 7C 2pz -0.064346 -0.959891 0.069356 0.520607 -0.102127 -0.389408 7C 2px -0.328336 -0.176003 0.136819 0.378280 -0.282827 0.018217 7C 2py 0.123207 -0.537757 0.288635 -0.703586 0.513945 -0.035526 7C 3pz 0.700513 -0.688231 -0.429664 2.210554 1.287911 -1.496797 7C 3px -0.676930 0.021385 0.955680 0.465845 0.294523 -0.201778 7C 3py -0.312293 -0.433536 -0.140773 2.169302 0.077222 -1.212323 7C 1dz2 0.001545 -0.003633 0.008220 0.013557 -0.015761 -0.009750 7C 1dxz 0.008085 -0.016789 -0.001517 0.008242 -0.005331 -0.009692 7C 1dyz -0.005287 0.003360 -0.000439 -0.017316 0.007160 0.008479 7C 1dx2y2 0.001985 0.029465 -0.005306 0.010382 -0.012947 0.006891 7C 1dxy 0.010178 0.011445 -0.014890 -0.003752 -0.003627 0.005129 7C 2dz2 0.294401 -0.193634 -0.302360 0.100730 0.014678 -0.075613 7C 2dxz -0.352893 -0.302169 0.624647 0.304958 0.128030 -0.166266 7C 2dyz -0.041404 0.018337 -0.039415 -0.044630 0.000553 0.177041 7C 2dx2y2 -0.013065 0.567049 -0.004376 -0.245774 -0.238286 0.280545 7C 2dxy -0.254450 0.288741 0.369286 -0.064193 -0.107997 0.194355 7C 1f0 0.003496 0.031305 -0.004062 -0.007211 -0.007006 0.011833 7C 1f+1 0.003977 0.071034 -0.015998 -0.004967 -0.011784 0.036488 7C 1f-1 0.002801 -0.027295 0.004834 -0.001794 0.005887 -0.031658 7C 1f+2 0.003597 -0.043701 0.013260 0.002699 0.004740 -0.026911 7C 1f-2 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0.149125 -0.069128 0.000269 -0.025416 0.166869 33O 2dyz 0.021621 0.094476 -0.047441 0.010613 -0.031888 0.030564 33O 2dx2y2 -0.048492 -0.037575 -0.023351 0.012180 0.033378 0.027449 33O 2dxy -0.028686 0.114288 0.023726 -0.006478 -0.015697 0.109096 33O 1f0 0.001945 0.008205 -0.001961 -0.002449 0.000060 0.005581 33O 1f+1 -0.004447 0.010268 0.001362 0.005275 -0.006078 0.005568 33O 1f-1 0.000452 0.002389 -0.001075 0.001160 -0.001303 0.002583 33O 1f+2 0.003989 -0.016256 0.002043 0.000447 0.002198 -0.009484 33O 1f-2 0.000517 0.003299 0.002316 -0.007170 0.004330 0.001835 33O 1f+3 -0.000154 -0.006599 0.001969 0.001076 0.000014 -0.003444 33O 1f-3 -0.002035 0.004634 0.002528 -0.006075 0.003154 0.004273 34O 1s 0.003974 -0.004580 -0.006830 -0.002978 0.000258 0.001319 34O 2s 0.012754 -0.011155 -0.016548 -0.007805 0.001130 0.003228 34O 3s -0.107055 0.002304 -0.011552 0.027140 -0.012880 -0.006383 34O 4s 0.293103 0.262490 0.457739 0.101647 0.055133 0.011692 34O 5s 1.742105 0.033090 1.106243 -2.308488 -0.135542 0.313818 34O 1pz 0.011235 -0.034156 -0.032600 -0.004090 0.000362 0.022024 34O 1px -0.054554 0.011072 0.033265 -0.009208 -0.007197 -0.002389 34O 1py -0.019750 0.023959 0.054552 0.034348 -0.001285 -0.023350 34O 2pz 0.005176 -0.064085 -0.027234 -0.035655 -0.021351 0.025562 34O 2px 0.345788 0.147421 0.427678 -0.135448 0.012929 0.008811 34O 2py -0.107778 -0.003848 -0.032108 0.057179 -0.044247 -0.046930 34O 3pz 0.060172 -0.046714 -0.337491 -0.051118 -0.010983 -0.120101 34O 3px 1.245633 -0.322922 -0.080308 -1.155777 -0.108304 0.328207 34O 3py -0.395722 0.237470 0.482355 0.102153 0.077998 0.060118 34O 1dz2 0.000951 -0.002397 0.001104 -0.002477 0.000356 0.000150 34O 1dxz -0.000103 0.002707 0.001022 0.003664 0.002292 0.001227 34O 1dyz -0.001122 0.000571 0.001383 -0.001346 -0.000201 -0.001453 34O 1dx2y2 -0.001483 -0.000632 -0.002268 0.002676 0.002052 -0.000833 34O 1dxy 0.001297 -0.000723 -0.003510 -0.002484 0.002148 -0.000310 34O 2dz2 -0.039759 0.067419 -0.014811 0.042370 -0.025328 0.038871 34O 2dxz 0.041318 -0.021642 -0.035546 -0.024421 -0.015473 -0.005921 34O 2dyz 0.130243 -0.011828 0.071607 -0.031882 0.031090 0.019262 34O 2dx2y2 0.130196 0.047923 0.064736 -0.050364 -0.017477 -0.035799 34O 2dxy -0.065375 -0.014358 -0.025865 0.043879 -0.011379 -0.008677 34O 1f0 0.001400 0.001659 0.002654 0.002641 0.006305 0.001526 34O 1f+1 -0.011992 -0.000244 -0.002110 0.004310 0.002280 0.002554 34O 1f-1 0.002569 0.001059 -0.001830 -0.000650 0.000703 -0.000119 34O 1f+2 0.000370 -0.002258 -0.001334 -0.004663 -0.007746 -0.000995 34O 1f-2 0.004167 0.001020 0.000444 -0.000740 0.003839 0.000079 34O 1f+3 -0.015456 -0.000263 -0.006585 0.006245 0.003490 0.002667 34O 1f-3 0.009989 -0.001258 -0.000306 -0.001476 0.006810 0.000870 35O 1s -0.005180 -0.000508 0.008858 0.002691 0.000734 -0.002267 35O 2s -0.013272 -0.002705 0.022499 0.006321 0.002146 -0.006024 35O 3s 0.020589 0.072765 -0.042017 -0.004958 -0.013805 0.037253 35O 4s 0.223048 -0.314694 -0.326264 -0.160834 0.021333 -0.024957 35O 5s -0.025031 -2.411140 0.582233 1.762630 0.742942 -2.027765 35O 1pz -0.029233 0.028918 0.055427 0.023641 0.016865 -0.006281 35O 1px 0.035115 0.030921 -0.065258 0.003645 0.008875 0.013054 35O 1py -0.014174 0.025144 -0.015203 0.027130 -0.006090 0.005538 35O 2pz -0.008779 -0.046099 0.049151 0.015108 0.054683 -0.036212 35O 2px 0.154976 -0.435666 -0.115150 0.025944 0.085290 -0.214888 35O 2py 0.017922 -0.217213 -0.056023 0.083802 0.030520 -0.108607 35O 3pz -0.444986 -0.091391 0.516657 0.049569 -0.225682 0.131871 35O 3px -0.512182 -0.795917 0.675166 0.764321 0.151306 -0.915371 35O 3py -0.376974 -0.364218 0.650448 0.400633 0.065425 -0.281763 35O 1dz2 0.001011 -0.000571 0.000246 0.002081 -0.000789 -0.001660 35O 1dxz 0.002203 -0.000251 -0.003649 0.000410 -0.001392 -0.001906 35O 1dyz -0.000939 0.000323 -0.000316 -0.000324 -0.000554 -0.000561 35O 1dx2y2 -0.000264 0.000132 0.000268 0.001994 -0.001872 0.001467 35O 1dxy 0.002678 0.002008 0.001068 -0.005016 0.000138 0.000661 35O 2dz2 -0.058401 0.135423 -0.047192 -0.051068 0.040606 0.107190 35O 2dxz -0.031092 -0.107437 0.035284 0.005434 0.030770 -0.073813 35O 2dyz 0.040846 0.097166 -0.035242 0.030878 -0.035789 0.065454 35O 2dx2y2 -0.025063 -0.064977 -0.026516 -0.003070 0.018424 0.005051 35O 2dxy -0.066514 -0.068383 0.032520 -0.003915 0.022543 -0.063736 35O 1f0 0.002071 0.002823 -0.002493 0.002080 -0.002979 0.001085 35O 1f+1 0.002126 0.013796 -0.004636 -0.001501 -0.000985 0.006727 35O 1f-1 0.001592 0.007181 -0.002098 -0.004519 0.001109 0.002732 35O 1f+2 -0.000540 -0.003908 0.005763 -0.002562 0.003275 -0.002543 35O 1f-2 -0.000665 0.000636 0.002866 -0.001771 0.001604 0.000765 35O 1f+3 -0.002638 0.004015 -0.001483 0.010298 -0.006056 0.001402 35O 1f-3 0.003279 0.014947 -0.007805 -0.005007 0.001738 0.007327 300 301 302 303 304 305 1.49475 1.50660 1.51094 1.51254 1.51522 1.51855 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000745 -0.000360 0.000598 0.000123 0.000082 -0.000102 0Cu 2s 0.001180 -0.000218 -0.001483 -0.000025 -0.000285 -0.000156 0Cu 3s 0.012005 -0.005196 0.005557 0.001613 0.000620 -0.001635 0Cu 4s -0.032612 0.012216 0.006806 -0.002627 0.002036 0.004106 0Cu 5s 0.787603 -0.151828 -0.204242 0.022976 -0.028684 -0.091745 0Cu 6s -0.353800 0.108873 0.088774 -0.078231 0.023002 0.068716 0Cu 1pz 0.001463 0.004251 0.004844 0.022067 0.027952 0.005052 0Cu 1px -0.000262 0.003961 0.001945 0.005581 0.008911 -0.003643 0Cu 1py -0.008425 -0.013031 -0.019362 0.003486 -0.002562 0.027851 0Cu 2pz -0.004010 -0.014990 -0.018084 -0.078818 -0.098911 -0.017302 0Cu 2px -0.001728 -0.014430 -0.007620 -0.019990 -0.031545 0.013120 0Cu 2py 0.029386 0.046076 0.068581 -0.012351 0.007831 -0.098897 0Cu 3pz -0.008132 0.016501 0.031301 0.099520 0.115428 0.014418 0Cu 3px 0.030552 0.018989 0.015680 0.026431 0.036788 -0.018025 0Cu 3py -0.029422 -0.056697 -0.081059 0.013598 0.003917 0.118465 0Cu 1dz2 -0.016856 0.006474 0.006178 0.003987 -0.019259 -0.002584 0Cu 1dxz -0.013106 0.005059 -0.005179 -0.008372 0.026114 0.008470 0Cu 1dyz -0.016433 0.005740 0.040454 -0.006982 -0.001735 0.018834 0Cu 1dx2y2 0.006194 -0.017371 0.013006 0.002469 0.010656 -0.007371 0Cu 1dxy 0.012660 -0.004353 -0.000793 -0.005552 -0.003896 0.030736 0Cu 2dz2 -0.001952 0.007482 0.004584 -0.003665 -0.000898 0.002952 0Cu 2dxz -0.005509 0.004696 -0.005478 0.001974 -0.001134 -0.000246 0Cu 2dyz 0.005089 0.006334 0.024548 -0.005188 -0.005324 0.016996 0Cu 2dx2y2 0.003348 -0.012253 0.005540 0.004504 -0.000043 -0.000244 0Cu 2dxy 0.005538 -0.008337 0.010298 -0.003838 -0.002672 0.005055 0Cu 3dz2 0.035844 -0.063190 -0.029204 0.032817 0.046708 -0.005141 0Cu 3dxz 0.058111 -0.047964 0.040150 -0.018752 -0.051925 -0.027637 0Cu 3dyz -0.031453 -0.056558 -0.185278 0.041240 0.019189 -0.107022 0Cu 3dx2y2 -0.030740 0.113242 -0.064971 -0.041608 -0.027534 0.021521 0Cu 3dxy -0.072959 0.082473 -0.038648 0.026872 0.024112 -0.095863 0Cu 4pz 0.229318 0.094626 -0.183864 -0.060382 -0.058053 0.048282 0Cu 4px -0.470293 0.021731 -0.038561 -0.045241 -0.006004 0.045971 0Cu 4py -0.151839 0.130285 0.054170 0.103149 -0.211875 -0.068240 0Cu 4dz2 0.378854 -0.220703 -0.367694 -0.419678 0.396041 -0.101392 0Cu 4dxz 0.378641 -0.161373 0.074373 0.592137 -0.467631 -0.063862 0Cu 4dyz 0.700596 0.054579 -1.290180 -0.223935 0.367196 -0.677744 0Cu 4dx2y2 -0.680718 0.504988 -0.033528 0.056200 -0.115394 0.133301 0Cu 4dxy -0.255592 -0.471086 -0.241316 0.008006 0.094426 -0.502635 0Cu 1f0 0.000247 -0.003552 -0.002175 -0.003033 -0.002810 0.003668 0Cu 1f+1 -0.000912 -0.001037 -0.001838 -0.001307 -0.001360 -0.000750 0Cu 1f-1 -0.000290 -0.003199 0.000052 0.005514 0.004430 0.005739 0Cu 1f+2 -0.000470 -0.002290 -0.002543 -0.004697 -0.003853 0.003036 0Cu 1f-2 -0.001557 -0.003270 -0.004728 0.000819 0.001876 0.001535 0Cu 1f+3 -0.000505 0.000949 0.000942 0.002513 0.001340 -0.000449 0Cu 1f-3 0.000298 0.000104 0.002295 -0.000915 -0.000642 -0.000671 1Cu 1s 0.000729 0.000436 0.000370 -0.000064 0.000165 -0.000041 1Cu 2s 0.001288 -0.000062 -0.001217 -0.000234 -0.000409 -0.000102 1Cu 3s 0.011970 0.005755 0.002933 -0.001248 0.001536 -0.000733 1Cu 4s -0.033319 -0.009672 0.008423 0.004747 0.001837 0.001913 1Cu 5s 0.791286 0.076805 -0.217282 -0.058200 -0.024593 -0.066201 1Cu 6s -0.361004 -0.074774 0.117397 0.090336 -0.017147 0.059309 1Cu 1pz -0.001394 0.000310 -0.003638 0.004372 -0.034256 -0.004891 1Cu 1px 0.000596 0.001800 -0.002158 0.000794 -0.010693 0.003780 1Cu 1py 0.007977 -0.005636 0.020632 0.000936 0.002976 -0.027562 1Cu 2pz 0.003725 -0.000711 0.013677 -0.016259 0.121294 0.016703 1Cu 2px 0.000569 -0.006725 0.008351 -0.003047 0.037934 -0.013628 1Cu 2py -0.027685 0.019981 -0.072856 -0.002730 -0.009502 0.097565 1Cu 3pz 0.008801 -0.003708 -0.024562 0.027075 -0.143639 -0.013792 1Cu 3px -0.029474 0.009665 -0.015873 0.006642 -0.045740 0.018673 1Cu 3py 0.026566 -0.026888 0.085195 -0.003725 0.001037 -0.115141 1Cu 1dz2 -0.018018 -0.006329 0.007354 -0.014702 -0.014156 -0.002271 1Cu 1dxz -0.013247 -0.003832 -0.002288 0.021814 0.018367 0.006400 1Cu 1dyz -0.017095 0.001079 0.045320 -0.000115 -0.004680 0.019495 1Cu 1dx2y2 0.006043 0.020981 0.008612 0.001494 0.009431 -0.004764 1Cu 1dxy 0.012521 -0.000794 0.000016 0.004636 -0.006558 0.031255 1Cu 2dz2 -0.002862 -0.006798 0.007775 0.001684 -0.002700 0.002242 1Cu 2dxz -0.005987 -0.005533 -0.004717 -0.001335 0.000972 -0.000971 1Cu 2dyz 0.004064 -0.003341 0.030142 -0.001014 -0.007038 0.018147 1Cu 2dx2y2 0.003429 0.013239 0.002312 -0.004171 0.001658 0.001901 1Cu 2dxy 0.005638 0.009045 0.009856 0.000707 -0.005072 0.007153 1Cu 3dz2 0.039655 0.060180 -0.046958 0.002026 0.053667 0.005038 1Cu 3dxz 0.060577 0.049677 0.029923 -0.017236 -0.060050 -0.019235 1Cu 3dyz -0.031636 0.029761 -0.210914 -0.004744 0.031559 -0.101316 1Cu 3dx2y2 -0.030874 -0.126621 -0.032538 0.027544 -0.038755 0.002579 1Cu 3dxy -0.074487 -0.070077 -0.026762 -0.010982 0.041516 -0.105860 1Cu 4pz -0.230912 0.154629 0.150408 -0.045194 0.075049 -0.036562 1Cu 4px 0.473169 0.011194 0.022604 -0.044589 0.034408 -0.042337 1Cu 4py 0.159950 0.125746 -0.067795 0.194725 0.106712 0.069567 1Cu 4dz2 0.389261 0.156098 -0.335948 0.597900 0.094186 -0.111171 1Cu 4dxz 0.375097 0.125172 -0.048283 -0.785687 -0.102927 -0.004650 1Cu 4dyz 0.708799 -0.239420 -1.221224 0.524209 0.172381 -0.704574 1Cu 4dx2y2 -0.687593 -0.493406 0.050326 -0.062800 -0.032145 0.087040 1Cu 4dxy -0.245846 0.487563 -0.338683 0.046066 0.046827 -0.443810 1Cu 1f0 -0.000353 -0.002204 0.002444 -0.001465 0.004353 -0.003752 1Cu 1f+1 0.000847 -0.000558 0.001851 -0.000562 0.001957 0.000660 1Cu 1f-1 0.000213 -0.003006 0.000971 0.002190 -0.005839 -0.005910 1Cu 1f+2 0.000376 -0.000907 0.002336 -0.002304 0.005828 -0.003042 1Cu 1f-2 0.001442 -0.002207 0.005156 -0.000817 -0.001438 -0.001603 1Cu 1f+3 0.000552 0.000447 -0.000741 0.001525 -0.002454 0.000405 1Cu 1f-3 -0.000297 -0.000393 -0.002306 -0.000101 0.000845 0.000652 2C 1s -0.003163 -0.035387 -0.000551 0.032367 -0.006824 0.000275 2C 2s -0.011287 -0.108613 -0.003162 0.100066 -0.020605 0.000102 2C 3s 0.101560 1.209653 -0.116542 -1.100143 0.265253 -0.075215 2C 4s -0.203428 -3.214756 1.146687 2.800557 -0.903400 0.666045 2C 5s 0.369983 3.927874 4.153988 -4.453040 -0.197259 2.564881 2C 1pz -0.046907 -0.238385 0.098610 0.130631 0.038691 0.031738 2C 1px -0.040224 -0.133713 -0.058189 -0.027046 -0.239954 0.016996 2C 1py 0.162125 0.012856 -0.002640 0.102218 -0.088746 0.010239 2C 2pz 0.117510 0.733718 0.077445 -0.371180 -0.222225 0.154137 2C 2px 0.099541 0.385154 0.269256 0.113627 0.671239 -0.152439 2C 2py -0.448089 -0.052719 0.469631 -0.345629 0.156437 0.198270 2C 3pz 0.015806 -0.076362 0.922930 -0.189881 -0.072965 0.540189 2C 3px -0.035101 -0.149406 -0.046631 -0.071819 -0.286218 0.070154 2C 3py 0.113320 0.112203 0.789109 -0.279192 -0.283492 0.521460 2C 1dz2 0.008226 -0.000035 0.006777 -0.001786 0.000463 -0.003229 2C 1dxz -0.001386 -0.002162 -0.004185 -0.003373 0.002568 0.007040 2C 1dyz -0.004774 0.012157 -0.002860 -0.002851 0.000864 0.000479 2C 1dx2y2 0.010542 0.003939 0.002807 0.003446 0.002984 0.005104 2C 1dxy 0.003795 0.007459 -0.002815 -0.000400 -0.001455 0.001441 2C 2dz2 -0.145593 0.128922 0.044135 -0.152860 0.066874 0.116275 2C 2dxz -0.143955 -0.051557 0.183619 -0.158253 -0.128301 -0.003035 2C 2dyz 0.062686 0.352319 -0.113900 -0.066650 0.160795 -0.094652 2C 2dx2y2 0.041978 0.013984 -0.075708 0.129073 0.137170 -0.074269 2C 2dxy 0.097501 0.074652 -0.156001 -0.041245 -0.286988 -0.139699 2C 1f0 -0.003152 -0.028664 0.013086 0.014808 0.018638 0.004832 2C 1f+1 0.007070 0.001955 -0.020821 -0.000676 -0.013035 -0.011135 2C 1f-1 0.001556 -0.057653 0.037381 0.041709 -0.026036 0.019116 2C 1f+2 -0.011122 -0.003670 0.007065 -0.028487 -0.010571 0.001910 2C 1f-2 -0.002251 -0.071641 0.029436 0.048110 -0.023607 0.012634 2C 1f+3 -0.005462 0.049977 0.000722 -0.039397 0.010915 -0.009931 2C 1f-3 0.008378 -0.024122 -0.010769 0.042282 -0.004522 -0.014313 3C 1s 0.058100 0.033093 -0.014383 0.031456 -0.013222 -0.003262 3C 2s 0.181011 0.102178 -0.042703 0.095913 -0.040902 -0.009239 3C 3s -1.787345 -1.123391 0.569700 -1.100560 0.421121 0.174936 3C 4s 4.108158 2.888512 -2.158169 3.078642 -0.920520 -0.930025 3C 5s -6.213129 -3.834023 -2.450369 -3.167721 2.465295 -2.239564 3C 1pz 0.029707 0.166952 -0.033475 -0.065995 -0.002149 -0.089566 3C 1px -0.011782 -0.014557 -0.186368 0.071695 0.040065 0.177983 3C 1py -0.222634 -0.121113 0.069270 -0.255970 0.083610 0.082136 3C 2pz -0.330338 -0.534093 -0.195096 0.300534 0.150620 0.041824 3C 2px -0.155814 -0.001766 0.342075 -0.217879 -0.188846 -0.647745 3C 2py 1.032359 0.331973 0.014774 0.716461 -0.348802 -0.046487 3C 3pz -0.211194 -0.021588 -0.620898 -0.096727 0.181065 -0.584419 3C 3px -0.165572 -0.179503 -0.635823 0.095840 0.211205 -0.072075 3C 3py -0.177858 0.060907 0.773905 -0.165241 -0.191022 0.559012 3C 1dz2 -0.002981 0.002060 0.009732 0.000606 -0.006185 -0.000367 3C 1dxz -0.005205 -0.002234 0.004892 0.002113 -0.002017 0.001273 3C 1dyz 0.011250 0.002543 -0.001137 0.013936 0.001719 -0.001418 3C 1dx2y2 0.009756 0.005971 -0.000236 -0.003353 0.003018 0.000653 3C 1dxy 0.002724 -0.000174 -0.005169 -0.000580 -0.010105 0.000845 3C 2dz2 0.079571 0.100752 0.045427 0.052932 0.007819 -0.214042 3C 2dxz -0.155564 -0.190247 -0.156764 0.044585 0.012788 0.179613 3C 2dyz 0.301082 0.036994 -0.256314 0.337139 -0.123605 -0.093109 3C 2dx2y2 0.153322 0.199243 -0.079571 0.010030 -0.099940 0.232079 3C 2dxy 0.212831 0.131474 -0.025044 0.165505 0.056913 -0.055664 3C 1f0 0.004942 -0.013408 0.024828 -0.026193 0.009150 0.025058 3C 1f+1 0.075565 0.060597 -0.015485 0.033302 -0.023681 -0.004383 3C 1f-1 0.038979 0.012313 -0.018069 0.043618 -0.012302 -0.012233 3C 1f+2 -0.060949 -0.062236 0.047533 -0.078080 0.014959 0.032718 3C 1f-2 0.012543 -0.016928 -0.001904 0.004612 0.001570 -0.001428 3C 1f+3 0.029244 0.031736 -0.035582 0.045380 -0.013380 0.016536 3C 1f-3 0.020755 0.002834 -0.024326 0.013088 -0.000627 -0.000870 4C 1s -0.001515 0.002197 -0.016334 -0.002868 0.005753 -0.006885 4C 2s -0.004690 0.007769 -0.049810 -0.009489 0.017661 -0.020890 4C 3s -0.024947 -0.140573 0.225109 0.165782 -0.104319 0.034889 4C 4s 0.289410 0.059394 0.124129 0.080515 -0.056987 0.285698 4C 5s -0.280336 -0.138877 4.231744 0.155862 -1.216028 2.680161 4C 1pz -0.119045 -0.191575 0.129401 -0.178249 -0.019952 0.089002 4C 1px -0.058657 -0.156321 0.066871 -0.079395 0.016870 0.085281 4C 1py 0.182414 0.338114 -0.128356 0.249975 0.012367 -0.103095 4C 2pz 0.260014 0.336036 0.053498 0.372710 0.169560 0.358550 4C 2px -0.110276 0.282415 0.257942 -0.052602 -0.788700 -0.964944 4C 2py -0.379929 -0.402676 0.470477 -0.380203 -0.247237 0.121883 4C 3pz -0.091175 0.170793 5.992895 -1.723835 -1.239391 3.799197 4C 3px -0.138398 0.159749 1.151759 -0.396240 -0.533164 0.613558 4C 3py 0.289480 0.504316 3.798348 -0.835745 -0.859158 2.356391 4C 1dz2 -0.011796 0.005354 0.013161 0.002831 -0.001056 0.006902 4C 1dxz -0.006925 0.003083 0.003394 -0.001214 -0.011186 0.001705 4C 1dyz 0.008014 -0.002888 0.005822 -0.004368 -0.008122 0.010263 4C 1dx2y2 -0.006513 0.004142 -0.004136 -0.000287 -0.011945 0.005686 4C 1dxy -0.002032 0.003634 0.014095 0.004657 0.012376 -0.009235 4C 2dz2 -0.021421 0.075698 -0.547488 0.105653 0.295403 0.016459 4C 2dxz -0.082885 -0.073114 -0.356917 0.048033 -0.217396 -0.820615 4C 2dyz 0.064236 -0.047337 -0.067539 -0.099087 0.024021 -0.000123 4C 2dx2y2 0.030470 0.134145 0.842883 -0.121505 -0.274758 0.531323 4C 2dxy -0.015700 0.027479 0.579615 -0.131276 -0.312227 -0.127596 4C 1f0 -0.000241 -0.015113 0.008240 0.004195 0.013744 -0.016522 4C 1f+1 -0.000156 -0.021451 -0.017645 0.006061 -0.011807 0.002533 4C 1f-1 -0.008340 -0.012465 -0.017055 0.014770 0.000375 0.006106 4C 1f+2 0.010035 0.004523 0.000745 -0.016207 0.006046 0.027537 4C 1f-2 -0.004528 0.002698 -0.001704 0.002271 -0.002234 -0.012510 4C 1f+3 0.003850 -0.007077 0.005174 0.006793 0.021815 0.008816 4C 1f-3 0.004807 0.003283 -0.010660 0.014411 0.017818 0.002386 5C 1s 0.029751 -0.001265 0.010029 -0.007708 -0.001145 0.007951 5C 2s 0.092255 -0.004514 0.030611 -0.024823 -0.002894 0.024060 5C 3s -1.030305 0.113902 -0.041933 0.246902 -0.066916 -0.054234 5C 4s 3.349608 0.181160 -0.670559 -0.192996 0.223422 -0.296240 5C 5s 1.309823 0.268237 -4.759916 0.951005 0.881239 -2.740979 5C 1pz 0.045827 0.212150 0.015165 -0.321352 0.098746 0.150701 5C 1px -0.013554 0.025989 0.015639 -0.063597 0.049428 0.005467 5C 1py 0.000227 0.170840 0.056817 -0.228924 0.061252 0.133835 5C 2pz -0.017140 -0.254848 -0.000666 0.501595 0.176424 -0.521218 5C 2px 0.295361 -0.181551 -0.645759 -0.125820 -0.838040 0.430927 5C 2py -0.172200 -0.286409 0.095452 0.301927 -0.378244 0.104499 5C 3pz -0.159450 -0.381069 -3.340034 0.035691 1.079107 -2.138151 5C 3px 0.027461 -0.206556 -2.352533 -0.000716 0.573159 -1.237901 5C 3py 0.505548 0.952019 5.628667 -0.523819 -1.538717 3.820781 5C 1dz2 -0.000731 -0.006115 0.002063 0.011873 0.006858 0.014493 5C 1dxz -0.006284 -0.000824 0.002698 -0.001988 -0.014088 -0.015219 5C 1dyz -0.003905 0.002404 0.013032 -0.005600 -0.005450 0.006452 5C 1dx2y2 0.014736 -0.001049 0.005292 -0.001290 -0.003672 0.005609 5C 1dxy 0.001601 0.000633 0.010591 -0.002836 -0.005145 -0.007268 5C 2dz2 -0.048158 0.072555 0.520402 0.126110 0.056123 0.232952 5C 2dxz -0.000544 -0.009661 0.407130 -0.077857 -0.442828 0.450313 5C 2dyz -0.176616 0.055208 0.107987 -0.115208 -0.283304 0.255162 5C 2dx2y2 -0.050774 -0.199446 -0.936354 0.055071 -0.074693 -0.390238 5C 2dxy -0.039592 0.086784 -0.020866 0.146648 0.533251 -0.464532 5C 1f0 -0.038496 -0.005810 -0.006366 -0.004862 0.000030 0.019743 5C 1f+1 -0.042271 0.010068 0.023623 -0.010108 0.001015 -0.008499 5C 1f-1 0.000615 -0.008716 -0.001297 0.003412 -0.008103 -0.003770 5C 1f+2 -0.021266 -0.005538 -0.002812 0.002466 0.007264 -0.010558 5C 1f-2 0.005064 -0.013172 -0.001440 -0.001636 0.026561 -0.011907 5C 1f+3 -0.021052 0.011080 0.009831 0.022580 0.014259 0.018052 5C 1f-3 0.024907 -0.010464 -0.012433 -0.016724 0.018272 0.001113 6C 1s 0.029845 0.001545 0.010016 0.004544 -0.006012 0.008149 6C 2s 0.092560 0.005332 0.030487 0.015223 -0.018774 0.024763 6C 3s -1.033890 -0.085802 -0.022617 -0.221051 0.130569 -0.074221 6C 4s 3.350162 -0.376211 -0.681036 0.291318 -0.056189 -0.267778 6C 5s 1.321285 -0.876384 -4.636604 0.143741 1.256523 -2.830592 6C 1pz -0.046664 0.218922 -0.104048 -0.329189 0.061523 -0.107268 6C 1px 0.015401 0.017760 -0.030138 -0.076094 -0.012227 0.003435 6C 1py 0.000881 0.167532 -0.123753 -0.224001 0.047735 -0.100187 6C 2pz 0.021238 -0.338986 0.141019 0.363710 -0.369584 0.442942 6C 2px -0.303956 0.117029 0.673780 0.208437 0.832929 -0.453670 6C 2py 0.167863 -0.259666 -0.015289 0.451638 0.163161 -0.136556 6C 3pz 0.150227 0.014907 3.333314 -0.863560 -0.821797 2.118212 6C 3px -0.029953 0.117374 2.356906 -0.552366 -0.413628 1.232558 6C 3py -0.493942 0.294538 -5.757331 0.898302 1.315647 -3.737047 6C 1dz2 -0.000897 0.005530 0.000275 -0.006029 0.011334 0.014816 6C 1dxz -0.005902 0.001696 0.002525 -0.007012 -0.012313 -0.015597 6C 1dyz -0.003909 -0.000743 0.013662 0.000916 -0.006783 0.006256 6C 1dx2y2 0.015166 0.000376 0.004727 -0.001641 -0.005046 0.005427 6C 1dxy 0.001767 0.001928 0.010504 -0.002476 -0.005842 -0.007111 6C 2dz2 -0.049789 0.026860 0.517667 -0.132952 0.133195 0.228800 6C 2dxz 0.000574 -0.000570 0.410645 -0.195001 -0.402194 0.436355 6C 2dyz -0.177800 -0.085371 0.130201 -0.043550 -0.295941 0.247071 6C 2dx2y2 -0.048886 0.023623 -0.978559 0.016693 -0.097852 -0.357527 6C 2dxy -0.041538 0.025346 -0.038846 0.129133 0.536828 -0.461944 6C 1f0 0.038627 -0.002587 0.005710 -0.006719 0.002959 -0.019320 6C 1f+1 0.042250 0.002638 -0.027119 -0.006017 0.000898 0.010384 6C 1f-1 -0.000787 -0.007627 0.003547 0.007288 0.006339 0.002539 6C 1f+2 0.021039 -0.006998 0.004198 -0.000882 -0.006083 0.010317 6C 1f-2 -0.005155 -0.016021 0.005029 -0.013891 -0.018746 0.010299 6C 1f+3 0.021651 0.007469 -0.010611 0.011720 -0.027204 -0.016844 6C 1f-3 -0.024935 -0.008089 0.013500 -0.024607 -0.003866 -0.002815 7C 1s -0.001427 -0.004863 -0.014898 0.006615 0.003319 -0.008037 7C 2s -0.004436 -0.015865 -0.045063 0.020856 0.010015 -0.024557 7C 3s -0.026217 0.191008 0.159015 -0.200431 -0.017607 0.080642 7C 4s 0.291831 -0.132752 0.141423 -0.171204 0.034915 0.254350 7C 5s -0.260243 0.584166 4.034548 -1.224725 -0.890966 2.754972 7C 1pz 0.112789 -0.200101 -0.112105 -0.125745 0.121795 -0.098161 7C 1px 0.056058 -0.156460 -0.047993 -0.073303 0.039199 -0.099789 7C 1py -0.173128 0.341328 0.090631 0.191586 -0.162432 0.125009 7C 2pz -0.250834 0.345402 -0.096078 0.208985 -0.360697 -0.331660 7C 2px 0.110683 0.174592 -0.269339 0.476769 0.651026 0.984645 7C 2py 0.367364 -0.452367 -0.427282 -0.127182 0.423671 -0.142847 7C 3pz 0.083107 -0.579195 -6.084521 -0.240836 1.729454 -3.793957 7C 3px 0.123435 0.024667 -1.194652 0.063794 0.604964 -0.581571 7C 3py -0.284477 0.020163 -3.895332 0.107740 0.986806 -2.331262 7C 1dz2 -0.012007 -0.003186 0.013420 -0.003907 0.001481 0.006210 7C 1dxz -0.006925 -0.002995 0.004264 -0.005272 -0.010010 0.001331 7C 1dyz 0.008291 0.001790 0.005686 -0.001056 -0.009714 0.010139 7C 1dx2y2 -0.006474 -0.006840 -0.003321 -0.004834 -0.009452 0.005779 7C 1dxy -0.002411 0.002086 0.013994 -0.000332 0.013927 -0.009003 7C 2dz2 -0.022902 -0.158547 -0.525033 0.141552 0.296475 0.013131 7C 2dxz -0.086067 0.061501 -0.404470 -0.151829 -0.164279 -0.792700 7C 2dyz 0.066110 0.027370 -0.066268 0.099234 -0.031370 -0.007501 7C 2dx2y2 0.031423 -0.043854 0.861734 -0.126750 -0.264578 0.513836 7C 2dxy -0.017305 0.079186 0.580327 -0.141086 -0.312918 -0.119427 7C 1f0 0.000159 -0.019912 -0.004452 -0.001559 -0.012420 0.014333 7C 1f+1 -0.000407 -0.015950 0.023016 0.008133 0.009746 -0.005136 7C 1f-1 0.007774 -0.007222 0.020531 0.010657 -0.005360 -0.007090 7C 1f+2 -0.010131 0.007406 -0.004947 -0.018067 0.002535 -0.025574 7C 1f-2 0.004660 0.002000 0.001901 0.003723 0.000508 0.013239 7C 1f+3 -0.003919 -0.008763 -0.003564 -0.005198 -0.021208 -0.009318 7C 1f-3 -0.004379 0.002919 0.011280 0.000013 -0.022230 -0.003552 8C 1s 0.057612 -0.036411 -0.010743 -0.031857 0.009952 -0.005353 8C 2s 0.179518 -0.112186 -0.031468 -0.097532 0.029942 -0.015616 8C 3s -1.770676 1.238701 0.449164 1.084565 -0.375372 0.245219 8C 4s 4.064395 -3.249227 -1.865680 -2.841412 1.217095 -1.105025 8C 5s -6.167832 3.697823 -2.862985 4.180636 -0.224211 -1.955176 8C 1pz -0.030486 0.165263 -0.009796 -0.052990 0.024566 0.121452 8C 1px 0.013077 0.035531 0.184205 0.012705 -0.063427 -0.183378 8C 1py 0.220183 -0.130715 -0.072790 -0.252573 0.087719 -0.082041 8C 2pz 0.333457 -0.511768 0.346315 0.140211 -0.235260 -0.149295 8C 2px 0.151123 -0.111297 -0.330075 -0.029935 0.264184 0.655021 8C 2py -1.026417 0.356116 -0.009558 0.791097 -0.162873 0.052671 8C 3pz 0.210529 0.035995 0.616504 -0.223205 -0.055800 0.598382 8C 3px 0.163669 -0.074350 0.656804 -0.095470 -0.177195 0.041625 8C 3py 0.176731 -0.033793 -0.797901 0.036284 0.225929 -0.536281 8C 1dz2 -0.003066 -0.000364 0.009448 -0.004779 -0.004364 -0.000105 8C 1dxz -0.005328 0.003321 0.003868 -0.003306 -0.000495 0.002381 8C 1dyz 0.011249 -0.002435 -0.002596 -0.010892 0.009130 -0.000815 8C 1dx2y2 0.009856 -0.005763 0.001446 0.004373 0.001075 -0.000502 8C 1dxy 0.002711 -0.002050 -0.004707 -0.004065 -0.009196 0.001085 8C 2dz2 0.081077 -0.066778 0.050391 -0.059366 0.048993 -0.225306 8C 2dxz -0.159504 0.139891 -0.194889 -0.000222 0.003831 0.215167 8C 2dyz 0.297205 -0.089535 -0.280681 -0.319569 0.095326 -0.073918 8C 2dx2y2 0.151248 -0.250661 -0.018888 -0.045747 -0.067927 0.190610 8C 2dxy 0.211101 -0.123924 -0.011668 -0.108366 0.157204 -0.064424 8C 1f0 -0.006956 -0.014282 -0.025042 -0.023050 0.008173 -0.025057 8C 1f+1 -0.074010 0.063925 0.005556 0.038038 -0.004971 0.011110 8C 1f-1 -0.039516 0.016205 0.020651 0.042478 -0.014867 0.011961 8C 1f+2 0.061242 -0.068759 -0.042330 -0.069828 0.038088 -0.036249 8C 1f-2 -0.010836 -0.017625 0.005798 0.001424 -0.000887 -0.001868 8C 1f+3 -0.027239 0.039711 0.031296 0.038838 -0.016214 -0.014600 8C 1f-3 -0.020845 0.008155 0.025000 0.008649 -0.006983 -0.000380 9C 1s -0.002399 0.032222 -0.012716 -0.032651 0.007143 0.005489 9C 2s -0.008936 0.098697 -0.040523 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0.047739 -0.083920 35O 2px -0.007856 -0.029834 -0.373963 0.045012 0.282227 0.118428 35O 2py -0.002677 0.014918 -0.211532 0.057123 0.135021 0.005414 35O 3pz 0.016285 0.393041 0.172133 -0.063805 0.113641 0.143901 35O 3px 0.224358 -0.066785 -1.086274 0.674482 0.471192 -0.401296 35O 3py 0.011844 0.243989 -0.296978 0.207209 0.149212 0.060531 35O 1dz2 0.000436 0.000121 -0.002597 0.003193 0.002426 0.002573 35O 1dxz -0.000870 0.001910 0.005891 0.001414 -0.001142 0.003767 35O 1dyz 0.000646 0.001084 0.002354 0.000403 0.001452 0.004755 35O 1dx2y2 -0.002316 0.004505 0.003122 -0.000558 -0.001228 -0.002010 35O 1dxy 0.000369 -0.002521 0.003042 -0.005268 -0.002258 0.001492 35O 2dz2 0.009084 0.004354 -0.136255 -0.006141 -0.254808 0.091263 35O 2dxz 0.056756 0.044535 0.012735 0.047370 -0.021276 0.021233 35O 2dyz -0.008234 0.000022 0.055571 0.035262 0.084819 -0.132053 35O 2dx2y2 0.004531 0.073574 -0.075222 0.053655 0.075498 0.080847 35O 2dxy 0.002201 -0.046356 -0.148908 0.019835 -0.075063 0.140337 35O 1f0 -0.001271 0.001120 0.003187 0.000644 -0.001671 0.002595 35O 1f+1 0.000092 -0.002711 0.000423 -0.000646 -0.004491 -0.002299 35O 1f-1 -0.000436 -0.001846 -0.001646 -0.002107 0.003028 0.000242 35O 1f+2 0.001307 -0.002626 -0.002587 -0.002597 -0.001672 -0.003170 35O 1f-2 0.001430 -0.001307 -0.001783 -0.001317 0.002289 -0.000385 35O 1f+3 -0.003542 0.006060 0.001394 0.002050 -0.003672 -0.000972 35O 1f-3 0.000694 -0.003674 0.001813 -0.000377 -0.002476 -0.006738 306 307 308 309 310 311 1.52906 1.53758 1.54673 1.54927 1.55357 1.55589 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.003601 0.000018 0.001899 -0.001568 0.003069 -0.000692 0Cu 2s -0.006086 -0.000027 -0.003971 0.002810 -0.006017 0.000721 0Cu 3s 0.038262 0.000191 0.018918 -0.016417 0.031279 -0.008106 0Cu 4s 0.003804 -0.000079 0.012564 -0.004942 0.018377 0.005052 0Cu 5s -0.358717 -0.013824 -0.142203 0.122736 -0.368184 -0.067553 0Cu 6s 0.215452 -0.033642 -0.081380 0.132352 -0.150092 0.013515 0Cu 1pz 0.003856 -0.000236 -0.011536 -0.004129 0.000645 0.005755 0Cu 1px -0.013900 0.000934 -0.007926 0.000722 -0.011561 0.003949 0Cu 1py -0.017761 -0.005677 -0.007246 0.017176 -0.004783 0.005448 0Cu 2pz -0.011481 0.001500 0.043488 0.013453 -0.002636 -0.024433 0Cu 2px 0.044337 -0.003329 0.028266 -0.001538 0.038735 -0.014295 0Cu 2py 0.063761 0.021001 0.025022 -0.063515 0.016505 -0.019563 0Cu 3pz -0.008315 -0.007225 -0.073553 -0.005339 0.006174 0.072778 0Cu 3px -0.005078 0.003914 -0.034039 -0.007311 -0.025301 0.021010 0Cu 3py -0.084439 -0.032385 -0.023885 0.096639 -0.014418 0.025682 0Cu 1dz2 -0.014836 0.021616 0.000257 0.014407 0.000865 -0.008623 0Cu 1dxz -0.017792 0.014107 -0.015925 0.000488 0.001119 0.018099 0Cu 1dyz -0.013981 -0.015536 -0.003716 0.005951 -0.000781 -0.001377 0Cu 1dx2y2 0.018859 0.019172 0.003937 -0.003543 -0.001057 0.000117 0Cu 1dxy 0.023272 -0.003958 0.003435 0.001400 0.022168 -0.003387 0Cu 2dz2 -0.010720 0.006468 -0.004602 0.008291 -0.000434 0.000059 0Cu 2dxz -0.012224 0.008002 -0.003569 -0.000029 -0.004590 0.004783 0Cu 2dyz -0.005348 -0.015607 0.000792 -0.000220 -0.000328 0.003414 0Cu 2dx2y2 0.015295 0.007026 0.007303 -0.003719 0.003516 -0.000456 0Cu 2dxy 0.003914 -0.002773 -0.004173 -0.004875 0.003683 -0.000546 0Cu 3dz2 0.100271 -0.077025 0.030530 -0.087556 -0.015615 0.003583 0Cu 3dxz 0.114000 -0.078038 0.040858 0.009627 0.020061 -0.045999 0Cu 3dyz 0.061988 0.134060 0.001108 -0.031706 -0.016387 -0.019461 0Cu 3dx2y2 -0.137326 -0.075223 -0.052673 0.023551 -0.009299 0.007170 0Cu 3dxy -0.095597 0.027969 0.029761 0.020372 -0.059579 0.007307 0Cu 4pz 0.250927 0.043137 0.288446 -0.080952 -0.075646 -0.848481 0Cu 4px -0.393260 0.002672 -0.002841 0.093159 -0.191039 -0.149356 0Cu 4py 0.092844 0.108493 -0.065222 -0.209913 -0.173677 -0.022820 0Cu 4dz2 -0.036516 0.120776 -0.448799 -0.069961 -0.188114 0.255750 0Cu 4dxz 0.091152 -0.004018 0.250709 0.133414 -0.428057 -0.456801 0Cu 4dyz 0.286918 0.090439 0.044236 -0.034023 -0.060725 0.058526 0Cu 4dx2y2 -0.038580 -0.045414 0.447980 0.071498 0.444435 -0.046534 0Cu 4dxy -0.476971 0.199542 0.068923 -0.403764 -0.270718 0.126393 0Cu 1f0 -0.000233 -0.000432 0.002000 0.002581 -0.000222 -0.000761 0Cu 1f+1 -0.000998 -0.000075 0.001124 0.000470 -0.000086 0.001065 0Cu 1f-1 -0.003101 -0.002645 -0.003621 0.003368 0.000008 0.005306 0Cu 1f+2 -0.002287 -0.000861 0.002790 0.001825 -0.000658 -0.004033 0Cu 1f-2 -0.002084 -0.000295 -0.001088 0.004011 0.000459 -0.000065 0Cu 1f+3 -0.001641 0.000621 -0.001140 -0.000442 -0.000097 0.002559 0Cu 1f-3 -0.001256 0.000331 0.000084 -0.001560 -0.000566 0.000221 1Cu 1s 0.003533 -0.000075 -0.001927 0.001543 -0.003036 -0.000299 1Cu 2s -0.005988 0.000119 0.004001 -0.002868 0.006005 -0.000087 1Cu 3s 0.037507 -0.000813 -0.019227 0.015973 -0.030854 -0.004171 1Cu 4s 0.004100 0.000124 -0.012216 0.006146 -0.018492 0.007783 1Cu 5s -0.358535 0.014319 0.137951 -0.135510 0.350715 -0.107335 1Cu 6s 0.210223 0.033034 0.080209 -0.130748 0.158951 0.027304 1Cu 1pz -0.004215 -0.000904 -0.009901 -0.003143 0.000056 -0.004867 1Cu 1px 0.013867 0.000444 -0.007413 0.001278 -0.011542 -0.002288 1Cu 1py 0.016384 -0.005956 -0.008649 0.015429 -0.006158 -0.005554 1Cu 2pz 0.012819 0.003817 0.037602 0.010640 0.000153 0.021408 1Cu 2px -0.044194 -0.001714 0.026276 -0.003351 0.038790 0.008587 1Cu 2py -0.058680 0.021954 0.030221 -0.056968 0.021529 0.020307 1Cu 3pz 0.006192 -0.009395 -0.066099 -0.009523 -0.004888 -0.069827 1Cu 3px 0.004823 0.003265 -0.030167 -0.006999 -0.026921 -0.015895 1Cu 3py 0.077039 -0.033306 -0.032683 0.085738 -0.022097 -0.029928 1Cu 1dz2 -0.014589 -0.021418 0.000007 -0.015190 -0.002641 -0.006588 1Cu 1dxz -0.018165 -0.013506 0.016183 0.000618 0.001692 0.016930 1Cu 1dyz -0.013578 0.016074 0.003506 -0.007377 0.000531 -0.000702 1Cu 1dx2y2 0.018232 -0.019449 -0.005016 0.003066 0.000821 -0.000151 1Cu 1dxy 0.022748 0.003479 -0.002500 -0.000261 -0.020572 0.002526 1Cu 2dz2 -0.010660 -0.006324 0.004572 -0.008882 -0.000095 0.000576 1Cu 2dxz -0.012347 -0.008009 0.004200 0.000627 0.004962 0.003394 1Cu 2dyz -0.005637 0.016147 -0.000434 -0.000411 0.000724 0.003078 1Cu 2dx2y2 0.014896 -0.007468 -0.007470 0.003831 -0.003143 0.000235 1Cu 2dxy 0.003814 0.002850 0.004263 0.004538 -0.003815 0.000057 1Cu 3dz2 0.097182 0.075777 -0.031604 0.086971 0.018603 -0.008377 1Cu 3dxz 0.113502 0.075118 -0.043424 -0.010633 -0.024172 -0.033650 1Cu 3dyz 0.057728 -0.136111 -0.002462 0.032537 0.012101 -0.027814 1Cu 3dx2y2 -0.132771 0.077521 0.055936 -0.022282 0.008530 0.002652 1Cu 3dxy -0.093212 -0.025989 -0.031618 -0.023135 0.053866 -0.008850 1Cu 4pz -0.248531 0.029928 0.294050 0.063947 0.081025 0.841719 1Cu 4px 0.391554 -0.012963 -0.017281 0.131295 -0.157466 0.162543 1Cu 4py -0.092275 0.106979 -0.013920 -0.166506 -0.136606 0.092422 1Cu 4dz2 -0.044257 -0.109237 0.453052 0.105315 0.225407 0.185518 1Cu 4dxz 0.099209 0.002525 -0.262486 -0.197713 0.340539 -0.493267 1Cu 4dyz 0.272045 -0.070751 -0.033715 0.058246 0.062945 0.039404 1Cu 4dx2y2 -0.041079 0.056842 -0.432775 -0.074253 -0.447277 0.073452 1Cu 4dxy -0.477440 -0.173745 -0.083899 0.384359 0.240042 -0.016644 1Cu 1f0 0.000136 -0.000326 0.001471 0.002216 -0.000325 0.000539 1Cu 1f+1 0.000975 -0.000046 0.000974 0.000081 -0.000294 -0.001069 1Cu 1f-1 0.002754 -0.002682 -0.003756 0.002484 -0.001080 -0.005332 1Cu 1f+2 0.002283 -0.000881 0.002277 0.002161 -0.000056 0.003706 1Cu 1f-2 0.001882 -0.000366 -0.001422 0.003683 0.000294 -0.000539 1Cu 1f+3 0.001634 0.000591 -0.000870 -0.000599 -0.000393 -0.002381 1Cu 1f-3 0.001301 0.000361 -0.000012 -0.001556 -0.000558 0.000118 2C 1s -0.024245 -0.013798 -0.013957 0.015002 0.008652 0.002748 2C 2s -0.073827 -0.041013 -0.042603 0.043590 0.024820 0.008515 2C 3s 0.816520 0.447050 0.445149 -0.474086 -0.264407 -0.127285 2C 4s -2.148160 -1.105395 -1.130996 1.118444 0.595969 0.423949 2C 5s 2.703876 2.589006 1.728119 -3.976698 -1.934502 -0.235697 2C 1pz -0.146743 0.063374 -0.211479 -0.026784 0.124711 0.085947 2C 1px 0.002878 -0.222884 -0.116265 -0.142320 -0.225450 -0.109287 2C 1py -0.019016 -0.171993 0.414703 0.248099 -0.006865 -0.036510 2C 2pz 0.528717 -0.095132 0.724964 -0.127857 -0.579550 -0.234390 2C 2px -0.000845 0.761909 0.402629 0.417556 0.698876 0.459384 2C 2py 0.079865 0.638753 -1.315670 -0.948279 -0.110186 0.194298 2C 3pz -0.043852 0.450252 -0.184865 -0.663377 -0.051226 0.051917 2C 3px 0.011129 -0.322447 -0.216509 -0.319213 -0.488964 -0.063299 2C 3py 0.103450 0.024145 0.731000 -0.140539 -0.362010 -0.044640 2C 1dz2 -0.001493 0.002646 -0.013805 0.000449 0.003496 0.004480 2C 1dxz -0.005947 -0.004293 -0.017751 -0.007360 -0.002001 -0.006196 2C 1dyz 0.003560 0.000658 0.005241 0.006097 0.005269 -0.000238 2C 1dx2y2 -0.001493 -0.002025 0.009354 0.013476 0.010283 0.001615 2C 1dxy -0.000978 -0.012146 0.008724 0.007952 -0.009537 -0.011386 2C 2dz2 0.118399 0.184268 -0.241988 -0.308668 -0.070187 -0.030820 2C 2dxz 0.036512 0.102476 -0.371453 -0.349215 -0.209543 0.066949 2C 2dyz 0.202455 0.125367 0.327388 0.109881 -0.009468 0.006645 2C 2dx2y2 -0.058505 0.041657 0.163251 0.194708 0.216227 0.056197 2C 2dxy 0.106386 -0.291058 0.298378 0.079772 -0.334725 -0.099985 2C 1f0 -0.017681 0.009063 -0.024158 0.014830 0.029726 0.011241 2C 1f+1 0.004626 -0.020116 0.022962 0.017199 -0.011393 -0.010317 2C 1f-1 -0.040179 -0.026308 -0.030026 0.014781 0.004857 0.017193 2C 1f+2 0.002548 -0.000430 -0.032037 -0.032402 -0.031959 0.009053 2C 1f-2 -0.047627 -0.025379 -0.031348 0.020340 0.021009 0.008098 2C 1f+3 0.024525 0.021590 0.002807 -0.028844 -0.019716 0.016313 2C 1f-3 -0.030021 -0.033248 0.018935 0.051291 0.012738 0.023183 3C 1s -0.025332 0.005192 -0.017434 -0.016028 0.002782 -0.000379 3C 2s -0.076473 0.015983 -0.050373 -0.048724 0.008285 -0.001122 3C 3s 0.828841 -0.164530 0.530770 0.518437 -0.106980 0.024600 3C 4s -2.021146 0.409806 -1.194643 -1.307977 0.284173 -0.089628 3C 5s 4.104218 -0.453925 4.269327 2.292948 -0.932780 0.003575 3C 1pz -0.106284 -0.277268 -0.280947 0.233289 0.239897 -0.069925 3C 1px -0.086713 0.199226 -0.023544 0.218328 -0.067228 0.005960 3C 1py 0.093483 -0.074062 -0.044464 0.215452 0.058982 -0.010349 3C 2pz 0.461956 0.889099 1.105085 -0.731445 -0.778103 0.202215 3C 2px 0.335043 -0.683730 0.211734 -0.667274 0.236688 0.006309 3C 2py -0.490652 0.244257 -0.175962 -0.754303 -0.204077 0.075577 3C 3pz 0.252851 -0.479910 0.112957 0.540977 0.253883 -0.096391 3C 3px 0.107218 0.320370 0.222383 0.536601 -0.266451 0.000132 3C 3py -0.271015 -0.114486 -0.707421 0.148589 0.240660 -0.046375 3C 1dz2 0.003537 -0.007193 0.008210 -0.001070 0.003295 -0.001233 3C 1dxz 0.007140 0.011012 0.011446 -0.001225 -0.011767 0.002230 3C 1dyz -0.000163 0.008026 0.009246 -0.006733 -0.006662 -0.000140 3C 1dx2y2 0.006015 -0.002713 -0.006790 0.020395 0.005176 -0.006552 3C 1dxy -0.006098 -0.006561 0.001348 0.004535 0.001964 0.004932 3C 2dz2 -0.039982 -0.183358 -0.086052 -0.160703 0.125384 -0.062779 3C 2dxz 0.099661 0.279572 0.221877 0.069902 -0.240236 0.104193 3C 2dyz -0.115721 0.233538 0.104080 -0.294793 -0.209791 0.071085 3C 2dx2y2 -0.301073 -0.102715 -0.484435 0.411201 0.156835 -0.015903 3C 2dxy -0.143438 0.038710 -0.098043 -0.093192 0.022969 -0.034944 3C 1f0 -0.003938 -0.009156 -0.004467 0.019008 0.009253 -0.007053 3C 1f+1 -0.043559 -0.012668 -0.066464 0.005565 0.024347 -0.003852 3C 1f-1 -0.021740 0.007173 -0.007010 -0.031495 -0.004316 -0.003541 3C 1f+2 0.059465 -0.004809 0.029034 0.049152 -0.009534 0.010690 3C 1f-2 0.020175 0.017656 0.019776 -0.004165 -0.025839 0.016911 3C 1f+3 -0.031915 0.025431 -0.032176 0.007891 -0.006979 0.012249 3C 1f-3 -0.001549 0.015712 0.014868 -0.008234 -0.010437 0.003517 4C 1s 0.004227 0.004036 0.006881 -0.004790 -0.004305 -0.005010 4C 2s 0.014654 0.014185 0.023154 -0.017609 -0.015327 -0.015752 4C 3s -0.250675 -0.280954 -0.372862 0.380822 0.345351 0.207751 4C 4s 0.797425 1.009888 1.761961 -1.407760 -1.479949 -0.621310 4C 5s -1.371773 -0.757664 -0.281409 1.243382 0.872302 0.229580 4C 1pz -0.006068 0.043451 -0.118439 -0.109061 -0.048329 -0.014074 4C 1px 0.031550 0.030176 -0.072558 -0.100309 -0.065401 0.063210 4C 1py 0.025435 -0.065082 0.153930 0.170340 0.079921 -0.003619 4C 2pz 0.406386 0.198405 0.354202 -0.238786 -0.369524 -0.034083 4C 2px -0.562681 0.028173 0.184009 0.151270 -0.009849 -0.093737 4C 2py 0.030537 0.323605 -0.088198 -0.578657 -0.468499 -0.029851 4C 3pz -0.129205 0.908980 0.344372 -1.880397 -0.856347 0.344118 4C 3px -0.056970 0.144624 0.340181 -0.337175 0.435275 -0.792932 4C 3py -0.171002 0.570519 0.190025 -1.243941 -0.164103 -0.091731 4C 1dz2 -0.000799 0.004820 -0.012484 -0.008502 0.001892 -0.002758 4C 1dxz -0.002213 -0.007671 -0.013011 0.002597 0.002596 0.005744 4C 1dyz -0.004587 -0.010655 -0.005588 0.006737 0.000615 -0.002038 4C 1dx2y2 0.011410 0.003495 0.022318 -0.023041 -0.017087 -0.001750 4C 1dxy -0.008782 0.019221 0.004335 -0.001223 0.002349 0.007914 4C 2dz2 0.045941 -0.185904 0.054282 0.164802 0.228224 -0.162372 4C 2dxz -0.167129 -0.000854 0.055168 0.252332 0.109180 0.228798 4C 2dyz -0.055766 -0.034381 -0.073245 0.077494 0.093751 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0.302407 0.215362 -0.028795 8C 2dx2y2 -0.276019 0.110028 0.507359 -0.405078 -0.153203 0.077901 8C 2dxy -0.133871 -0.029121 0.105515 0.073791 -0.035616 -0.053483 8C 1f0 0.005671 -0.009578 -0.008287 0.020114 0.009988 0.001492 8C 1f+1 0.038153 -0.012289 -0.064657 0.005636 0.024356 -0.001789 8C 1f-1 0.020209 0.007280 -0.007512 -0.031083 -0.003277 0.010270 8C 1f+2 -0.055689 -0.004273 0.030675 0.046905 -0.011893 -0.017812 8C 1f-2 -0.020063 0.017776 0.020396 -0.005078 -0.028019 -0.011314 8C 1f+3 0.028791 0.024506 -0.036323 0.006988 -0.008889 -0.011840 8C 1f-3 0.001605 0.016129 0.012755 -0.008426 -0.011603 -0.000401 9C 1s -0.022854 0.014378 0.014326 -0.014517 -0.008357 0.007290 9C 2s -0.069585 0.042856 0.043749 -0.042086 -0.023872 0.021662 9C 3s 0.770003 -0.465430 -0.459259 0.456266 0.249179 -0.269821 9C 4s -2.026581 1.144253 1.169758 -1.076109 -0.542858 0.746072 9C 5s 2.467743 -2.728952 -1.772829 3.873719 2.009337 -1.305715 9C 1pz 0.140624 0.071401 -0.217791 -0.043793 0.117153 -0.104511 9C 1px -0.002549 -0.219843 -0.114320 -0.099515 -0.187888 0.159511 9C 1py 0.020214 -0.184761 0.419326 0.255576 -0.013164 -0.013051 9C 2pz -0.508508 -0.120508 0.746158 -0.065781 -0.562164 0.373307 9C 2px 0.001339 0.755531 0.389724 0.258048 0.559038 -0.606292 9C 2py -0.082313 0.682683 -1.331928 -0.974246 -0.102513 0.025678 9C 3pz 0.061261 0.488659 -0.188395 -0.668634 -0.068684 0.080650 9C 3px -0.005399 -0.313613 -0.214910 -0.259842 -0.442363 0.188447 9C 3py -0.086191 0.006052 0.743736 -0.116327 -0.388272 0.139854 9C 1dz2 -0.001379 -0.003506 0.013837 0.000300 -0.002989 0.005100 9C 1dxz -0.005847 0.004486 0.017689 0.005568 0.000254 -0.007989 9C 1dyz 0.003468 -0.000490 -0.004384 -0.004838 -0.004696 0.001608 9C 1dx2y2 -0.001463 0.000438 -0.007716 -0.011525 -0.010023 0.006146 9C 1dxy -0.000909 0.012586 -0.011034 -0.012323 0.006563 -0.010508 9C 2dz2 0.116423 -0.182246 0.227389 0.289684 0.054808 -0.107954 9C 2dxz 0.034805 -0.108066 0.389789 0.362974 0.215431 -0.048580 9C 2dyz 0.195562 -0.129676 -0.309937 -0.082708 0.023184 0.012328 9C 2dx2y2 -0.063384 -0.061327 -0.129158 -0.152354 -0.210000 0.138738 9C 2dxy 0.102437 0.289750 -0.333907 -0.132395 0.301605 -0.122125 9C 1f0 0.017233 0.009826 -0.027196 0.010949 0.028446 -0.019048 9C 1f+1 -0.004228 -0.019226 0.024089 0.020720 -0.007071 0.007488 9C 1f-1 0.036679 -0.026385 -0.028595 0.013848 0.001832 -0.021263 9C 1f+2 -0.005651 0.001578 -0.029219 -0.034283 -0.034873 0.005055 9C 1f-2 0.046777 -0.027004 -0.034573 0.019254 0.019109 -0.017975 9C 1f+3 -0.025450 0.025175 0.001596 -0.035445 -0.022916 -0.003087 9C 1f-3 0.025285 -0.030878 0.018413 0.042535 0.005155 -0.035233 10H 1s -0.018577 -0.006990 0.026211 0.057221 0.058053 0.019680 10H 2s 0.496212 -0.138006 -0.412864 -0.893464 -0.923992 -0.339338 10H 3s -0.633324 -0.052661 0.089956 0.820031 0.702843 0.249067 10H 1pz 0.038034 -0.021569 0.021268 -0.061962 -0.167722 0.166667 10H 1px -0.068198 0.107534 0.051534 0.135819 0.193124 0.039636 10H 1py 0.103880 0.207344 -0.033066 -0.063773 0.193557 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30O 1dyz 0.000589 0.001354 -0.002221 -0.001182 -0.000643 -0.000129 30O 1dx2y2 -0.003253 0.000177 -0.001909 -0.000549 0.001683 -0.001486 30O 1dxy -0.001179 -0.000447 0.003903 0.002270 -0.000141 0.000432 30O 2dz2 0.023938 0.031044 0.099217 -0.069632 0.003481 0.036473 30O 2dxz -0.003948 0.128481 0.104584 0.015270 -0.038428 0.065781 30O 2dyz -0.061628 -0.015318 -0.059773 -0.031253 0.032116 -0.047741 30O 2dx2y2 -0.029171 0.068321 0.083405 -0.109154 -0.021011 0.023600 30O 2dxy 0.028772 0.140844 -0.033087 -0.023279 -0.025789 0.029828 30O 1f0 0.000096 0.000071 -0.002771 -0.003703 0.000355 0.000019 30O 1f+1 0.000998 -0.001385 0.003178 -0.000352 -0.001222 -0.000543 30O 1f-1 0.000874 0.002559 0.001084 -0.000230 -0.002269 -0.000311 30O 1f+2 -0.000380 -0.000454 0.000243 0.002569 0.001031 0.001045 30O 1f-2 -0.001673 0.000126 0.003912 0.006098 -0.000337 -0.000102 30O 1f+3 0.000952 -0.000825 -0.002401 0.000969 0.002236 -0.000747 30O 1f-3 0.000383 -0.002669 0.003633 0.002731 -0.000671 0.000544 31O 1s 0.000171 -0.000749 -0.001167 0.003230 -0.000902 -0.003021 31O 2s 0.001442 -0.001067 -0.001953 0.007639 -0.002271 -0.007661 31O 3s -0.015246 -0.013380 -0.035595 -0.014550 0.005781 0.013287 31O 4s 0.031052 0.143874 0.232022 -0.164926 0.005713 0.126923 31O 5s -0.297679 -0.259064 1.318659 1.258171 -0.136612 -0.152895 31O 1pz -0.010307 -0.012370 0.003384 -0.020905 0.019557 0.033855 31O 1px 0.018724 -0.014090 0.009428 0.009206 0.015093 -0.017358 31O 1py -0.020683 0.002265 -0.008321 0.027161 -0.000425 0.004518 31O 2pz -0.044300 0.004763 0.162301 0.063170 0.013842 0.047666 31O 2px 0.006663 -0.039105 -0.121761 -0.048146 0.014680 -0.058139 31O 2py 0.049712 -0.016153 -0.221873 -0.066352 0.029948 -0.036084 31O 3pz 0.208720 -0.124588 0.120462 0.404112 0.019217 -0.333111 31O 3px -0.130130 0.193130 -0.709012 -0.571884 -0.138942 0.163681 31O 3py -0.084252 0.260140 -0.091983 -0.412485 -0.007976 0.458959 31O 1dz2 -0.000228 0.001326 0.001198 -0.000564 -0.002319 -0.000027 31O 1dxz 0.002555 -0.000984 0.001953 0.002254 0.003024 0.000900 31O 1dyz 0.000625 -0.001437 0.002366 0.000955 0.000584 -0.000689 31O 1dx2y2 -0.003175 -0.000143 0.001965 0.000137 -0.001929 -0.001290 31O 1dxy -0.001175 0.000520 -0.004015 -0.002438 0.000102 0.000915 31O 2dz2 0.020468 -0.029584 -0.104553 0.071941 0.005300 0.028830 31O 2dxz -0.008674 -0.122181 -0.114487 -0.019222 0.048311 0.061560 31O 2dyz -0.063696 0.015332 0.066529 0.027630 -0.043203 -0.041664 31O 2dx2y2 -0.033461 -0.065614 -0.076817 0.110997 0.029456 0.003351 31O 2dxy 0.031014 -0.139801 0.038560 0.027035 0.034332 0.015730 31O 1f0 -0.000221 0.000150 -0.003129 -0.004019 0.000200 0.000621 31O 1f+1 -0.001047 -0.001254 0.003408 -0.000230 -0.001112 0.000827 31O 1f-1 -0.000870 0.002594 0.001127 -0.000020 -0.002177 0.000741 31O 1f+2 0.000495 -0.000444 0.000272 0.002403 0.000764 -0.001877 31O 1f-2 0.002028 -0.000008 0.003767 0.006195 -0.000245 -0.001194 31O 1f+3 -0.001105 -0.000906 -0.002272 0.001242 0.002358 0.000309 31O 1f-3 -0.000140 -0.002652 0.003973 0.002713 -0.000634 -0.001203 32O 1s 0.006122 0.000565 -0.000140 0.000255 -0.000874 -0.000025 32O 2s 0.015371 0.001972 0.000152 -0.000031 -0.002059 0.000682 32O 3s -0.021308 -0.016021 -0.012410 0.015214 0.000033 -0.019243 32O 4s -0.328405 0.034606 0.081403 -0.091507 0.054045 0.097137 32O 5s 1.207517 0.020886 -0.144840 0.160519 -0.045051 -0.197575 32O 1pz -0.012279 -0.006728 -0.006981 0.004465 0.013332 -0.006598 32O 1px 0.031365 0.000947 -0.010396 0.003454 -0.015092 -0.001818 32O 1py 0.050771 -0.005873 -0.010490 0.016688 -0.024331 -0.007575 32O 2pz 0.037680 0.013936 0.016970 0.000614 -0.020205 0.018869 32O 2px -0.066206 -0.008397 0.011683 -0.005467 0.014470 -0.004404 32O 2py 0.027020 0.015515 0.013933 -0.014188 -0.008769 0.019800 32O 3pz 0.011507 0.053262 -0.209040 -0.138943 -0.012694 -0.231829 32O 3px 0.268947 0.004973 -0.040647 -0.004737 -0.090504 -0.123326 32O 3py 0.203937 -0.012666 -0.129861 0.133106 0.037576 -0.043208 32O 1dz2 -0.001487 -0.000711 0.000083 0.000706 0.001691 0.001139 32O 1dxz -0.001785 0.000679 0.000163 -0.001615 0.000965 -0.002139 32O 1dyz -0.000622 0.000195 -0.000325 -0.000341 0.000011 -0.000902 32O 1dx2y2 0.003686 0.000298 -0.001037 0.000818 -0.002683 -0.000531 32O 1dxy 0.002367 0.000552 -0.001230 -0.000402 -0.000084 -0.000465 32O 2dz2 0.165470 0.021904 -0.037336 0.024978 -0.047327 0.009565 32O 2dxz 0.009168 0.021509 -0.012067 -0.005970 0.018187 0.011056 32O 2dyz 0.097943 0.021822 -0.023246 -0.009969 -0.054555 -0.031821 32O 2dx2y2 0.243223 0.006700 -0.078528 0.051872 -0.098239 -0.022141 32O 2dxy -0.221629 -0.006925 0.041006 -0.056639 0.086694 -0.024857 32O 1f0 -0.001845 0.001142 0.001803 -0.001688 0.001633 0.001770 32O 1f+1 0.001790 -0.000419 -0.001229 0.000859 -0.001289 -0.001618 32O 1f-1 0.003362 0.002070 0.001353 -0.000920 -0.000938 0.001576 32O 1f+2 0.001192 -0.001069 -0.001654 0.001901 -0.000735 -0.000730 32O 1f-2 0.000311 0.000123 -0.000837 -0.000697 0.001297 0.000598 32O 1f+3 0.000561 -0.000402 -0.000741 0.000509 -0.000761 -0.001021 32O 1f-3 -0.000994 -0.000020 0.000409 -0.000470 0.000164 -0.000190 33O 1s -0.000245 0.000206 0.001321 -0.001207 -0.002864 -0.000630 33O 2s -0.003428 0.000434 0.002146 -0.003544 -0.008716 0.000950 33O 3s 0.064273 -0.007505 0.009306 0.031001 0.051303 -0.057451 33O 4s -0.233962 0.000561 -0.168315 -0.078587 -0.058357 0.323468 33O 5s -0.541006 0.691666 0.973062 -1.244756 -0.941264 0.136692 33O 1pz -0.003835 0.001816 -0.014365 0.011709 -0.005202 0.040331 33O 1px 0.015267 0.007174 0.016479 -0.019303 -0.019472 -0.004753 33O 1py -0.003995 0.024137 -0.018245 -0.014206 0.017580 0.005743 33O 2pz -0.113128 0.085307 0.058429 -0.179034 -0.094640 0.171532 33O 2px 0.142511 -0.042513 -0.050885 0.108814 0.044763 -0.168885 33O 2py -0.018667 0.043927 0.033453 -0.068238 -0.016212 0.018873 33O 3pz -0.193513 0.292261 0.247824 -0.238157 -0.604044 -0.499300 33O 3px 0.311773 -0.279429 -0.560119 0.478558 0.549480 -0.047906 33O 3py 0.008722 -0.081114 -0.014619 0.145811 -0.223421 -0.350635 33O 1dz2 0.003617 -0.001503 0.001917 0.003269 0.004222 0.000189 33O 1dxz -0.002481 0.001517 0.002801 -0.002047 -0.003070 0.001000 33O 1dyz 0.002339 -0.001576 0.000333 -0.000055 0.001100 0.000953 33O 1dx2y2 0.000534 0.000555 -0.002338 -0.000041 -0.000989 -0.001500 33O 1dxy -0.000642 0.001262 0.002179 -0.000717 -0.000740 -0.001940 33O 2dz2 -0.036277 0.039522 -0.099288 -0.076994 -0.004253 0.079359 33O 2dxz 0.097144 -0.090750 -0.054276 -0.057775 0.007687 -0.031716 33O 2dyz -0.026173 -0.097328 -0.041150 0.081787 -0.006877 0.035799 33O 2dx2y2 -0.045958 -0.036328 -0.025813 -0.144175 -0.066595 -0.015772 33O 2dxy 0.023062 0.057019 -0.017815 0.033052 0.012535 -0.038837 33O 1f0 0.002908 -0.004235 -0.002378 0.000884 0.000449 -0.000415 33O 1f+1 0.002554 -0.003170 0.001157 0.005141 0.003458 -0.003455 33O 1f-1 -0.000043 0.000283 0.001991 -0.000636 0.001586 -0.000436 33O 1f+2 -0.006059 0.001375 0.004479 -0.004153 -0.005752 0.003259 33O 1f-2 0.002171 0.000451 -0.001914 -0.001086 0.000148 -0.002312 33O 1f+3 -0.002680 0.001218 0.003387 -0.002221 -0.001755 0.000503 33O 1f-3 0.000846 0.001556 0.000170 -0.001284 0.000106 0.000248 34O 1s 0.000507 0.000365 0.000371 -0.000642 0.000804 0.001514 34O 2s -0.001919 0.000718 0.002508 -0.002786 0.001970 0.003040 34O 3s 0.076704 0.007567 -0.053375 0.013712 0.001280 0.014157 34O 4s -0.322209 -0.051252 0.216353 -0.075669 -0.077218 -0.176117 34O 5s -1.528079 -0.319143 1.491264 0.944386 -0.017346 0.215278 34O 1pz 0.006783 0.024904 0.020999 0.005108 -0.035309 -0.031176 34O 1px -0.018809 0.006720 -0.005445 -0.010329 -0.002428 -0.017504 34O 1py 0.014216 -0.012851 0.002299 0.018892 -0.006153 -0.004647 34O 2pz 0.002076 0.012341 0.044246 0.020788 -0.006369 -0.010604 34O 2px -0.286546 -0.073742 0.260121 0.127910 -0.066529 -0.112696 34O 2py 0.093363 0.011510 -0.126580 -0.044179 0.033680 0.019368 34O 3pz 0.102626 -0.020809 -0.235708 -0.191072 0.181049 0.171395 34O 3px -0.836461 -0.161409 0.767546 0.513080 0.274017 0.203591 34O 3py 0.109410 -0.095883 -0.067000 0.050917 -0.200609 -0.301515 34O 1dz2 -0.002983 -0.000709 0.002927 0.001290 0.000351 -0.000624 34O 1dxz 0.002659 -0.001040 -0.001260 -0.000410 -0.001623 -0.000161 34O 1dyz -0.001972 0.000992 -0.000104 -0.000680 0.000483 0.000204 34O 1dx2y2 0.002085 0.001192 -0.000973 -0.003575 -0.001290 0.001801 34O 1dxy -0.006135 0.000088 0.005767 -0.000286 0.000565 0.002583 34O 2dz2 0.126182 0.036525 -0.135652 0.107199 0.001249 -0.073437 34O 2dxz 0.010241 -0.081898 -0.049679 -0.022881 0.003655 -0.022688 34O 2dyz -0.036459 0.028585 0.076593 0.060937 -0.019124 0.016809 34O 2dx2y2 -0.073717 -0.022848 0.001691 0.117984 0.009515 -0.040002 34O 2dxy 0.106014 -0.097161 -0.000823 -0.010299 0.012634 0.057428 34O 1f0 -0.002734 -0.000042 0.003131 0.001352 -0.000291 -0.000654 34O 1f+1 0.005865 0.003363 -0.004054 -0.003416 -0.000225 0.000600 34O 1f-1 -0.001669 -0.003120 0.000884 0.000078 0.000012 -0.001293 34O 1f+2 0.001912 -0.000308 -0.002514 -0.002432 0.001919 0.000252 34O 1f-2 -0.001845 -0.000072 0.000364 -0.002378 -0.000274 0.000970 34O 1f+3 0.006055 0.000356 -0.004981 -0.005187 -0.001250 0.000501 34O 1f-3 -0.006437 0.001343 0.005075 0.000153 -0.002402 -0.000525 35O 1s 0.000580 -0.000859 0.001364 0.002039 0.002705 0.001790 35O 2s 0.002683 -0.001449 0.002542 0.005164 0.005707 0.004057 35O 3s -0.026958 -0.024586 0.002867 0.008031 0.024325 -0.007449 35O 4s 0.090381 0.173522 -0.150314 -0.157137 -0.269110 -0.092150 35O 5s 0.425461 0.811429 1.004088 -1.053555 -0.571426 0.669007 35O 1pz 0.008440 -0.017871 -0.020698 0.009956 -0.005185 -0.023661 35O 1px 0.000066 0.000091 -0.018907 -0.002462 0.002619 -0.030461 35O 1py 0.029932 -0.015214 -0.008401 -0.002926 -0.039201 -0.002326 35O 2pz 0.001075 0.049359 0.002478 -0.091618 -0.063097 0.014145 35O 2px 0.052767 0.171202 0.056009 -0.194194 -0.180801 -0.018664 35O 2py 0.030913 0.089834 0.061611 -0.123551 -0.120831 0.012449 35O 3pz -0.030943 -0.164603 0.095471 0.246884 0.267134 0.418551 35O 3px 0.265118 0.250596 0.688486 -0.319578 -0.327404 0.602122 35O 3py -0.073432 0.045859 0.320257 0.118927 0.198232 0.473668 35O 1dz2 0.001468 0.000262 0.002312 0.000130 -0.001457 -0.000585 35O 1dxz -0.000228 -0.001532 0.000351 0.002659 0.001171 -0.002511 35O 1dyz 0.000493 0.000341 0.000445 0.000789 0.000443 -0.001198 35O 1dx2y2 -0.003440 -0.001632 0.000892 0.001602 0.001917 0.001678 35O 1dxy -0.000425 -0.000624 -0.004330 0.001224 0.002060 -0.001408 35O 2dz2 -0.031912 0.092952 -0.150595 -0.045423 0.047213 -0.053094 35O 2dxz 0.005692 -0.046986 -0.041430 -0.068821 -0.063334 -0.020055 35O 2dyz 0.048525 -0.086923 -0.020368 0.104810 -0.009003 -0.075923 35O 2dx2y2 -0.021601 0.004045 0.004854 -0.081145 -0.045839 0.062472 35O 2dxy 0.050150 0.110070 -0.048000 -0.004769 -0.014393 0.021640 35O 1f0 -0.000644 0.001261 0.001364 0.002167 0.000726 -0.000057 35O 1f+1 -0.000307 -0.000265 -0.003794 0.002511 0.002305 -0.003684 35O 1f-1 -0.001212 -0.000708 -0.002493 0.000253 0.001145 0.000173 35O 1f+2 0.000675 0.002078 -0.003353 -0.000339 0.000645 0.000853 35O 1f-2 0.000779 0.001105 0.000265 -0.001481 -0.000655 -0.000538 35O 1f+3 0.001482 -0.001727 -0.000763 0.004478 0.002452 -0.002995 35O 1f-3 -0.001582 -0.004583 -0.005828 0.001514 0.002315 -0.003043 312 313 314 315 316 317 1.56233 1.57394 1.57497 1.57620 1.57779 1.58264 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.001798 0.002668 -0.000149 -0.001490 -0.001025 -0.002038 0Cu 2s 0.002353 -0.005956 -0.000115 0.002282 0.002347 0.005587 0Cu 3s -0.020256 0.025903 -0.002201 -0.016238 -0.009854 -0.018083 0Cu 4s 0.007955 0.019352 0.004913 0.002068 -0.008372 -0.032397 0Cu 5s -0.021706 -0.065291 -0.067503 -0.028746 0.034075 0.393758 0Cu 6s -0.008320 0.155212 0.023396 -0.001190 -0.157635 0.321640 0Cu 1pz 0.002643 -0.017253 0.015129 -0.009234 -0.001086 -0.021154 0Cu 1px 0.007243 -0.002061 0.007380 0.002886 -0.004932 0.001751 0Cu 1py 0.004137 -0.015464 -0.009458 -0.009488 0.019011 -0.003164 0Cu 2pz -0.010783 0.061176 -0.053500 0.033604 0.004464 0.075342 0Cu 2px -0.023865 0.007530 -0.025992 -0.008423 0.017479 -0.004402 0Cu 2py -0.010862 0.056784 0.034971 0.033720 -0.067868 0.011755 0Cu 3pz 0.026388 -0.072446 0.061530 -0.047544 -0.010499 -0.091361 0Cu 3px 0.011039 -0.009902 0.028606 -0.007940 -0.020691 -0.009569 0Cu 3py -0.028935 -0.082793 -0.054908 -0.041793 0.082827 -0.019236 0Cu 1dz2 0.011021 -0.015981 -0.008494 0.008089 -0.001225 -0.000721 0Cu 1dxz 0.008134 -0.015450 0.016081 0.006670 0.000160 0.000631 0Cu 1dyz 0.011648 0.011906 0.006239 0.019225 0.049680 -0.006941 0Cu 1dx2y2 -0.002144 0.018912 0.001629 0.001161 -0.013092 0.002709 0Cu 1dxy -0.026958 0.038889 0.004283 -0.028390 -0.002700 0.002583 0Cu 2dz2 0.005553 -0.011691 -0.000234 0.001705 0.001322 -0.006035 0Cu 2dxz 0.004309 -0.009921 0.001175 0.006522 0.001694 0.000300 0Cu 2dyz 0.001508 0.006218 0.001538 0.004885 0.023212 -0.002609 0Cu 2dx2y2 -0.004895 0.014726 -0.002028 -0.003248 -0.007186 0.008837 0Cu 2dxy -0.005771 0.012675 0.003619 -0.003336 -0.001348 0.001218 0Cu 3dz2 -0.055123 0.096707 0.023458 -0.025948 -0.040289 0.062630 0Cu 3dxz -0.048389 0.094456 -0.046420 -0.051813 -0.013010 0.003045 0Cu 3dyz -0.024760 -0.101453 -0.018416 -0.060135 -0.332795 0.045075 0Cu 3dx2y2 0.043787 -0.153731 0.004644 0.016416 0.059943 -0.087261 0Cu 3dxy 0.082575 -0.174656 -0.027653 0.091736 -0.014744 -0.021462 0Cu 4pz -0.135113 -0.071866 -0.008095 0.062276 0.036172 -0.063492 0Cu 4px 0.124694 -0.113396 0.035645 0.205234 0.020738 0.092798 0Cu 4py 0.864543 -0.009124 0.106007 0.179327 0.173068 0.076082 0Cu 4dz2 -0.185596 -0.175273 0.013798 -0.135905 -0.261054 0.343091 0Cu 4dxz -0.132528 -0.442862 -0.216681 -0.013253 0.294491 0.296876 0Cu 4dyz -0.352765 -0.360251 -0.186032 -0.445583 -0.852882 0.089913 0Cu 4dx2y2 0.115517 0.280358 0.073235 -0.032145 -0.392536 -0.508071 0Cu 4dxy 0.619033 -0.241735 -0.069401 0.284678 -0.004717 -0.158189 0Cu 1f0 -0.003351 -0.001412 -0.004067 -0.001330 0.000948 0.001242 0Cu 1f+1 -0.000128 0.001042 -0.001711 -0.000156 0.001837 0.000855 0Cu 1f-1 -0.001803 -0.005307 0.000588 -0.004662 0.000764 -0.003515 0Cu 1f+2 -0.001165 0.000170 -0.003148 0.001284 0.000925 0.002921 0Cu 1f-2 -0.002648 -0.001119 -0.001553 -0.001622 0.003998 -0.001038 0Cu 1f+3 0.003323 -0.000817 0.001919 -0.000526 -0.001145 -0.000708 0Cu 1f-3 -0.000911 0.000207 -0.000371 0.001351 -0.002466 0.000977 1Cu 1s -0.002014 -0.002841 -0.000329 -0.000300 0.001190 0.002053 1Cu 2s 0.002781 0.006052 0.000319 -0.000421 -0.002458 -0.005528 1Cu 3s -0.022449 -0.028079 -0.003895 -0.004746 0.011883 0.018380 1Cu 4s 0.006630 -0.017253 0.002890 0.011731 0.006193 0.030423 1Cu 5s -0.003109 0.043869 -0.048490 -0.092790 -0.012979 -0.368660 1Cu 6s 0.000043 -0.147626 0.018462 0.014654 0.158447 -0.325526 1Cu 1pz -0.002532 -0.015834 -0.010822 0.009677 -0.002976 -0.023523 1Cu 1px -0.007865 -0.002817 -0.005649 -0.002690 -0.004730 0.000821 1Cu 1py -0.004740 -0.013042 0.005557 0.013617 0.017925 -0.004086 1Cu 2pz 0.010454 0.055912 0.038072 -0.035061 0.011232 0.083693 1Cu 2px 0.025968 0.009825 0.019725 0.007895 0.016977 -0.001111 1Cu 2py 0.012856 0.047941 -0.021179 -0.048769 -0.063867 0.014755 1Cu 3pz -0.026664 -0.064793 -0.042437 0.048621 -0.019081 -0.101423 1Cu 3px -0.012594 -0.008944 -0.020292 0.006789 -0.022319 -0.013552 1Cu 3py 0.027469 -0.070010 0.039159 0.062956 0.077142 -0.020302 1Cu 1dz2 0.010665 0.016856 -0.009040 0.003618 0.000264 -0.000873 1Cu 1dxz 0.009168 0.018611 0.017755 0.001641 0.000293 0.001834 1Cu 1dyz 0.012618 -0.006183 0.005110 0.014493 -0.048651 0.006829 1Cu 1dx2y2 -0.002609 -0.017602 0.001749 0.008152 0.013242 -0.003369 1Cu 1dxy -0.027877 -0.042391 0.003520 -0.017457 0.006860 -0.000285 1Cu 2dz2 0.005801 0.011453 -0.001278 -0.000853 -0.002530 0.006265 1Cu 2dxz 0.004953 0.011536 0.002944 0.003014 -0.002213 -0.000028 1Cu 2dyz 0.002313 -0.006188 0.001446 0.003681 -0.026016 0.002912 1Cu 2dx2y2 -0.005481 -0.015298 -0.001131 0.001427 0.007143 -0.009704 1Cu 2dxy -0.005993 -0.013964 0.002941 -0.000832 0.001152 -0.000775 1Cu 3dz2 -0.054468 -0.095408 0.034022 0.001804 0.047441 -0.057848 1Cu 3dxz -0.052781 -0.108926 -0.060265 -0.019554 0.014914 -0.009911 1Cu 3dyz -0.028247 0.089722 -0.011337 -0.035421 0.334925 -0.043805 1Cu 3dx2y2 0.047970 0.151860 -0.003018 -0.027666 -0.061709 0.091144 1Cu 3dxy 0.083304 0.187358 -0.018852 0.056329 0.003417 0.012574 1Cu 4pz 0.150736 -0.057457 0.035841 -0.065679 0.042879 -0.044894 1Cu 4px -0.131781 -0.148162 -0.031363 -0.157124 0.045936 0.101411 1Cu 4py -0.875404 -0.056299 -0.145638 -0.156965 0.190866 0.055058 1Cu 4dz2 -0.156378 0.120074 0.084999 -0.183681 0.238452 -0.305981 1Cu 4dxz -0.134051 0.381843 -0.234256 -0.173472 -0.287597 -0.311006 1Cu 4dyz -0.368328 0.179406 -0.193626 -0.393150 0.762048 -0.097152 1Cu 4dx2y2 0.068683 -0.285456 -0.019959 0.151465 0.333779 0.479251 1Cu 4dxy 0.622539 0.252505 -0.022405 0.263221 -0.100240 0.123056 1Cu 1f0 0.003360 -0.000899 0.003270 0.001727 0.000945 0.001596 1Cu 1f+1 0.000181 0.001157 0.001515 0.000245 0.001931 0.000992 1Cu 1f-1 0.001628 -0.004356 -0.000404 0.005211 0.000110 -0.004049 1Cu 1f+2 0.001163 0.000129 0.002307 -0.000894 0.001242 0.003231 1Cu 1f-2 0.002539 -0.000750 0.001415 0.002247 0.003710 -0.001088 1Cu 1f+3 -0.003273 -0.000819 -0.001562 0.000436 -0.001244 -0.001093 1Cu 1f-3 0.000858 0.000011 0.000267 -0.001535 -0.002202 0.001194 2C 1s 0.004084 0.007123 0.000812 0.000119 -0.010928 0.006225 2C 2s 0.011808 0.019671 0.002580 0.000430 -0.032104 0.017066 2C 3s -0.155722 -0.245789 -0.035529 -0.019456 0.367285 -0.233493 2C 4s 0.476868 0.636015 0.136124 0.148666 -0.904124 0.632364 2C 5s -0.757230 -1.349572 0.226958 0.501815 1.805099 -1.715658 2C 1pz 0.045365 0.050612 -0.210826 0.018807 -0.133153 0.148550 2C 1px -0.043482 0.288120 0.530141 0.009136 -0.004165 -0.111157 2C 1py 0.021953 0.106759 0.176629 -0.040315 -0.006089 0.124460 2C 2pz -0.135580 -0.315512 0.745843 -0.030354 0.594388 -0.606643 2C 2px 0.089094 -0.993735 -1.824202 0.010557 -0.104242 0.414792 2C 2py -0.080339 -0.497821 -0.569845 0.198328 0.092993 -0.498884 2C 3pz -0.047058 -0.131379 -0.290402 0.187537 0.048943 -0.163746 2C 3px -0.076926 0.388794 0.907709 -0.014102 -0.113939 -0.155348 2C 3py -0.018009 -0.133517 0.354528 0.029622 0.359764 -0.096624 2C 1dz2 -0.003015 -0.000781 -0.006442 0.006305 -0.012551 -0.001198 2C 1dxz 0.009341 0.005009 0.009635 -0.000097 0.010296 -0.011236 2C 1dyz 0.001511 -0.005860 -0.009760 -0.002980 0.003633 -0.001207 2C 1dx2y2 0.002922 -0.004762 -0.014159 -0.001943 0.000425 0.001836 2C 1dxy 0.001691 0.009051 0.036456 -0.001721 0.008314 -0.003815 2C 2dz2 -0.025554 -0.161327 -0.063953 0.016189 0.190381 -0.273745 2C 2dxz -0.102508 -0.060062 0.080119 0.079530 -0.089786 -0.110851 2C 2dyz -0.009118 -0.369820 -0.188689 -0.024612 0.227166 -0.138140 2C 2dx2y2 0.061378 -0.030707 -0.289147 -0.026901 -0.080664 0.185512 2C 2dxy -0.128802 0.185976 0.635489 -0.023479 -0.050451 -0.031824 2C 1f0 0.016892 -0.006738 -0.045905 0.002737 -0.004176 0.018002 2C 1f+1 -0.003694 0.014187 0.035599 -0.003782 -0.001384 -0.001191 2C 1f-1 0.007044 0.034968 0.017216 0.001956 -0.033818 0.029419 2C 1f+2 -0.018256 -0.001653 0.023719 0.002571 0.003273 -0.018088 2C 1f-2 0.017124 0.036322 0.001404 0.005417 -0.030967 0.026104 2C 1f+3 -0.011387 -0.030279 -0.017923 0.000564 0.013731 -0.016684 2C 1f-3 -0.001500 0.014122 -0.004143 -0.008556 -0.028342 0.036880 3C 1s 0.005594 0.012450 -0.002563 0.005149 0.005154 0.004279 3C 2s 0.016160 0.037349 -0.007658 0.015151 0.013566 0.013178 3C 3s -0.217911 -0.438130 0.077800 -0.197267 -0.187760 -0.153369 3C 4s 0.650443 1.161691 -0.197586 0.528441 0.527856 0.416095 3C 5s -1.656079 -2.643598 -0.019535 -1.683700 -1.336301 0.062410 3C 1pz 0.168373 -0.107909 0.025564 -0.191158 0.066067 -0.026870 3C 1px -0.190411 0.255113 -0.025416 0.459921 -0.217256 -0.195539 3C 1py -0.055287 -0.077747 0.033114 -0.010028 -0.201509 -0.168541 3C 2pz -0.588118 0.322549 -0.048904 0.619378 -0.348332 0.070815 3C 2px 0.736265 -0.777404 0.039617 -1.584505 0.768322 0.681217 3C 2py 0.199045 0.270287 -0.148833 0.031019 0.786472 0.530216 3C 3pz 0.039510 -0.624501 0.015019 -0.584122 -0.112721 -0.140846 3C 3px -0.329771 0.219810 0.001853 0.675746 -0.371754 -0.285746 3C 3py 0.197601 0.209297 0.115819 0.285729 -0.012081 -0.359510 3C 1dz2 0.010611 -0.011381 0.000563 -0.020217 0.013140 0.008934 3C 1dxz -0.015987 0.004909 -0.000823 0.024631 -0.006627 -0.002915 3C 1dyz -0.007418 0.002050 0.001158 0.009037 -0.001629 0.004870 3C 1dx2y2 -0.011455 -0.004235 0.003541 0.009044 -0.013781 -0.012093 3C 1dxy 0.009744 0.008980 -0.006971 -0.000750 0.010637 0.004680 3C 2dz2 0.166087 -0.234075 0.029694 -0.367579 0.156117 0.105103 3C 2dxz -0.225557 0.243494 -0.033492 0.421328 -0.177887 -0.129547 3C 2dyz -0.007058 0.216495 -0.104666 0.169311 0.291177 0.239676 3C 2dx2y2 0.066420 0.187148 -0.027773 0.244972 0.046664 -0.163205 3C 2dxy -0.034855 0.007055 0.008200 0.047319 0.019369 0.013069 3C 1f0 -0.029935 -0.003830 0.000204 0.008936 -0.029777 -0.024832 3C 1f+1 0.035746 0.017691 -0.001900 -0.002010 0.025947 0.009194 3C 1f-1 0.004891 0.002326 -0.003461 -0.001030 0.016237 0.002986 3C 1f+2 -0.015815 -0.027333 0.005705 -0.013370 -0.036805 -0.023348 3C 1f-2 -0.003072 -0.003400 -0.000038 0.006037 0.002303 0.004059 3C 1f+3 0.002343 0.052232 -0.004030 0.061399 0.009824 -0.013147 3C 1f-3 -0.014403 0.015239 -0.005856 0.013711 -0.001298 0.003955 4C 1s -0.004697 -0.011602 -0.000370 -0.001010 0.011671 -0.012725 4C 2s -0.015605 -0.037885 -0.001170 -0.003058 0.038040 -0.040599 4C 3s 0.238153 0.621486 0.010387 0.002349 -0.582483 0.545152 4C 4s -0.798739 -2.219411 -0.017696 0.059198 2.015138 -1.464131 4C 5s 0.651678 1.089950 0.223906 0.436405 -0.555714 1.040505 4C 1pz 0.018330 0.030283 0.013000 0.005427 0.131452 -0.014314 4C 1px -0.056194 -0.027058 0.016963 -0.014512 -0.031235 0.048857 4C 1py -0.028652 -0.024729 -0.016858 0.012734 -0.186262 0.001143 4C 2pz -0.242222 -0.768101 0.131115 -0.062186 0.420077 -0.520858 4C 2px 0.253102 -0.161159 -0.461808 0.398702 -0.033440 -0.227018 4C 2py -0.053033 -0.498565 -0.054306 0.084364 0.622955 -0.390426 4C 3pz -0.128174 0.035501 0.475973 0.625785 0.334186 -0.080778 4C 3px 0.524252 0.411021 -0.117623 0.372125 1.017049 -0.756647 4C 3py 0.090739 0.300656 0.183431 0.577199 0.169901 -0.374280 4C 1dz2 0.003280 0.000564 0.003491 0.003641 -0.005202 -0.003272 4C 1dxz -0.005626 0.004759 -0.004129 -0.004859 -0.004914 -0.000346 4C 1dyz 0.000808 0.002772 0.003827 0.000150 0.004431 -0.006227 4C 1dx2y2 -0.011153 -0.004975 0.004149 -0.006121 0.013130 -0.002700 4C 1dxy 0.004483 -0.013740 -0.013156 0.007802 -0.000720 0.002920 4C 2dz2 0.140756 0.341553 0.157312 -0.152045 0.045286 0.128563 4C 2dxz -0.121683 0.129644 -0.318453 0.071201 -0.655593 0.392848 4C 2dyz -0.011758 0.159119 -0.000347 -0.020932 -0.103988 0.112440 4C 2dx2y2 -0.123222 -0.366826 0.041296 0.090345 0.236831 -0.321307 4C 2dxy -0.089959 -0.210782 -0.242977 0.166863 -0.157173 0.030690 4C 1f0 0.008899 0.002972 -0.014466 0.007015 -0.020595 0.026674 4C 1f+1 0.013033 0.048714 0.012633 -0.007240 -0.017537 0.013444 4C 1f-1 -0.005450 -0.002649 0.000313 -0.008033 0.000060 -0.020620 4C 1f+2 -0.015078 -0.017584 0.013860 -0.008573 0.032114 -0.021990 4C 1f-2 0.004759 -0.004203 0.012054 0.010297 0.004693 -0.006612 4C 1f+3 -0.003629 -0.008414 0.018830 0.001318 0.010263 0.011887 4C 1f-3 -0.001297 0.028521 0.009681 -0.009712 -0.027523 0.028710 5C 1s -0.007490 -0.012515 0.000624 -0.006675 -0.013149 -0.006668 5C 2s -0.024715 -0.040133 0.001870 -0.021899 -0.042610 -0.020420 5C 3s 0.386397 0.500230 -0.004734 0.375410 0.623615 0.202476 5C 4s -1.305341 -1.328483 -0.048718 -1.330922 -2.126321 -0.415609 5C 5s 0.472503 0.665501 -0.342291 0.110478 0.608635 -0.144864 5C 1pz -0.068649 0.230834 -0.011350 0.013030 -0.166301 0.109516 5C 1px 0.067613 0.100857 -0.007167 0.037524 0.080579 0.044849 5C 1py 0.000641 0.172045 0.002213 0.045471 -0.080734 0.066331 5C 2pz 0.019487 -0.478372 0.129878 -0.001785 -0.162386 -0.182958 5C 2px -0.474970 -0.249499 -0.233427 -0.735078 -0.261641 -0.195877 5C 2py 0.171748 -0.050970 -0.123849 0.070415 0.785576 0.064591 5C 3pz -0.172435 -0.193948 -0.258093 -0.347415 0.148988 0.686666 5C 3px -1.062937 -0.744067 -0.334480 -0.824227 -0.912202 -0.230596 5C 3py 0.513504 1.320481 0.367767 0.962144 -0.068887 -0.318904 5C 1dz2 -0.000094 0.006107 0.004019 0.010936 -0.000850 -0.010527 5C 1dxz 0.016132 -0.000612 -0.005178 -0.003940 0.015388 -0.002313 5C 1dyz 0.000582 0.003199 0.000299 -0.002634 0.004889 0.007600 5C 1dx2y2 0.003114 -0.008971 0.001779 -0.004937 -0.005422 -0.004307 5C 1dxy -0.002242 -0.000251 -0.004659 0.003005 0.000876 -0.000837 5C 2dz2 -0.022574 0.016370 0.084424 0.225648 0.035938 -0.085261 5C 2dxz 0.285147 0.146402 -0.083059 0.002679 0.370153 0.080646 5C 2dyz 0.149056 0.133222 -0.041882 -0.080210 0.103979 0.033464 5C 2dx2y2 -0.005268 -0.084813 -0.104695 -0.368793 -0.117135 -0.003088 5C 2dxy -0.255037 -0.255082 0.173722 0.161978 -0.551612 -0.107358 5C 1f0 -0.000307 0.010421 -0.000086 -0.006696 0.015737 -0.002882 5C 1f+1 0.016594 0.014392 -0.000731 0.025282 0.022451 0.025747 5C 1f-1 -0.007629 -0.006415 -0.005289 0.003964 -0.000678 0.000563 5C 1f+2 -0.000621 -0.006676 -0.000983 0.019881 0.000843 0.001187 5C 1f-2 0.005548 -0.012158 0.010848 -0.007349 -0.017889 -0.006223 5C 1f+3 0.013993 0.021259 0.009827 0.033281 0.004237 -0.014205 5C 1f-3 -0.030736 -0.009690 0.000535 -0.008429 -0.045779 -0.006115 6C 1s -0.008268 0.009014 -0.005702 -0.007975 0.011873 0.007199 6C 2s -0.027378 0.028772 -0.018536 -0.025995 0.038536 0.022236 6C 3s 0.435294 -0.325538 0.279345 0.410141 -0.569135 -0.240662 6C 4s -1.497749 0.750286 -0.940848 -1.358766 1.961417 0.556349 6C 5s 0.543900 -0.640984 0.035054 0.219126 -0.767625 0.044962 6C 1pz 0.064558 0.218301 -0.011677 -0.064788 -0.163915 0.084057 6C 1px -0.069693 0.090079 0.002835 -0.039208 0.083569 0.039896 6C 1py -0.005710 0.152939 -0.012131 -0.075617 -0.081648 0.049504 6C 2pz 0.024357 -0.440454 0.054311 0.061140 -0.155885 -0.176498 6C 2px 0.503797 -0.062698 0.360858 0.714729 -0.287230 -0.211253 6C 2py -0.219645 -0.089984 -0.112225 0.028737 0.761068 0.114396 6C 3pz 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32O 5s -0.505290 -0.559826 -0.065879 -0.197415 0.202978 -0.610324 32O 1pz 0.010081 0.027423 0.001475 0.008093 0.001720 0.010696 32O 1px -0.035197 -0.019106 -0.004331 -0.011180 0.019528 -0.001551 32O 1py -0.027692 -0.020739 -0.005132 -0.008493 0.001653 0.016945 32O 2pz -0.015889 -0.070233 -0.015759 -0.024253 -0.033867 -0.013781 32O 2px 0.038051 0.052891 -0.012973 -0.004691 -0.049813 0.055166 32O 2py -0.035539 -0.044064 0.011337 -0.007592 0.030123 -0.054512 32O 3pz 0.052040 -0.015707 -0.143852 -0.016911 -0.060894 -0.010246 32O 3px -0.312636 -0.056418 -0.087207 -0.165381 0.000872 0.021591 32O 3py 0.187750 -0.173855 0.011174 0.127407 0.003430 -0.132920 32O 1dz2 0.001982 0.001929 0.000386 0.000623 -0.000008 0.000232 32O 1dxz 0.002197 0.000629 -0.000746 0.000452 -0.001356 -0.001423 32O 1dyz -0.000711 0.000682 -0.000173 -0.000281 0.000112 0.000442 32O 1dx2y2 -0.002330 -0.002872 -0.000409 -0.000592 0.000912 0.000745 32O 1dxy 0.000348 -0.000686 -0.000155 0.000300 0.001083 -0.000799 32O 2dz2 -0.030891 -0.177903 -0.006343 0.004484 0.029062 -0.068677 32O 2dxz 0.030899 -0.037209 0.033826 0.039229 0.054750 -0.099202 32O 2dyz -0.038973 -0.125887 -0.039217 -0.023436 -0.050673 -0.021465 32O 2dx2y2 -0.110756 -0.131264 -0.006302 -0.014426 0.060988 0.026236 32O 2dxy 0.125869 0.205054 -0.023336 -0.003980 -0.109558 0.078428 32O 1f0 0.000828 -0.000771 0.000955 0.000568 0.001382 -0.004899 32O 1f+1 -0.000820 -0.000128 -0.001035 -0.000644 -0.000623 0.002821 32O 1f-1 -0.001378 -0.006280 0.000080 -0.000358 0.000078 -0.005698 32O 1f+2 -0.000536 0.001460 -0.000386 -0.000357 -0.000198 0.003967 32O 1f-2 0.000086 0.001290 0.001844 0.001719 0.003715 -0.003306 32O 1f+3 -0.000376 0.000360 -0.000815 -0.000663 -0.000540 0.002246 32O 1f-3 0.001698 0.001074 -0.000934 -0.000530 -0.001912 0.001575 33O 1s 0.002345 -0.002565 0.003204 -0.002648 -0.006268 0.001497 33O 2s 0.006605 -0.010540 0.007624 -0.007144 -0.014044 0.000416 33O 3s -0.025918 0.105522 0.008438 0.010399 -0.027970 0.079565 33O 4s -0.071503 -0.332787 -0.256034 0.108688 0.516460 -0.516429 33O 5s 0.713646 -0.708498 -0.450416 0.179731 0.203196 -0.393175 33O 1pz -0.001834 -0.008756 0.024609 -0.030224 -0.009389 -0.050898 33O 1px 0.017462 -0.019598 0.016215 -0.013045 -0.042522 -0.017498 33O 1py -0.033360 -0.062862 0.029655 -0.037197 -0.000478 0.047293 33O 2pz 0.000730 -0.122260 -0.116598 0.043484 0.201803 -0.209826 33O 2px -0.001767 0.131111 0.123301 -0.080081 -0.233819 0.218438 33O 2py -0.008644 -0.039500 0.009358 -0.007976 0.006092 -0.022803 33O 3pz 0.583116 -0.774173 -0.112222 0.238911 -0.238634 0.215212 33O 3px -0.318714 0.538572 0.249726 -0.090540 -0.165782 0.250808 33O 3py 0.223025 -0.110093 -0.032890 0.137155 -0.157140 0.063799 33O 1dz2 -0.003247 0.003576 0.000530 -0.000323 -0.001619 -0.000574 33O 1dxz 0.001367 -0.001984 -0.002017 0.001784 0.001912 -0.001777 33O 1dyz -0.002088 0.004655 -0.003469 0.001326 0.000952 0.000342 33O 1dx2y2 0.001603 -0.001309 0.002330 -0.000568 -0.002185 -0.000791 33O 1dxy 0.000408 -0.002667 0.000477 -0.000369 -0.001948 0.001112 33O 2dz2 0.049602 -0.023487 0.119116 0.002347 -0.026423 -0.233087 33O 2dxz -0.017369 0.168316 0.107134 -0.002943 -0.068129 -0.066582 33O 2dyz -0.040723 -0.037188 -0.073774 -0.043639 0.048203 0.008171 33O 2dx2y2 0.084845 0.050825 0.124735 0.124068 0.007836 -0.183257 33O 2dxy -0.004352 -0.067977 -0.028445 -0.044246 -0.130398 0.109128 33O 1f0 -0.003372 0.005716 -0.000347 -0.001181 0.000974 -0.000462 33O 1f+1 -0.001616 0.004215 0.002219 0.000563 -0.002367 0.004412 33O 1f-1 -0.001155 0.002632 -0.001456 0.000847 -0.001302 0.002735 33O 1f+2 0.003409 -0.008835 -0.002764 0.002167 0.005519 -0.005613 33O 1f-2 -0.001033 0.003652 0.000178 0.001279 0.001196 0.001211 33O 1f+3 0.002296 -0.002898 0.000917 0.002537 0.002262 -0.002689 33O 1f-3 -0.001939 0.001883 -0.000546 0.000293 0.001999 0.001617 34O 1s 0.002874 -0.005825 -0.002399 -0.002163 -0.006820 -0.001127 34O 2s 0.007667 -0.014657 -0.006026 -0.003976 -0.020263 -0.003926 34O 3s -0.030334 0.025363 -0.008231 -0.044014 0.095742 0.029227 34O 4s -0.094341 0.217310 0.202623 0.336895 -0.032569 -0.061482 34O 5s 1.410427 -0.669104 0.762676 1.373573 -0.734336 -0.145930 34O 1pz 0.005523 0.003540 -0.030086 -0.035953 -0.037178 -0.056385 34O 1px -0.021224 0.032201 -0.004147 -0.003133 0.042642 -0.004819 34O 1py 0.018323 0.025833 0.014670 0.028602 0.042980 -0.033476 34O 2pz 0.026096 0.008297 -0.002232 -0.026409 -0.025524 0.012463 34O 2px 0.045707 0.021084 0.191604 0.299596 -0.030727 -0.025533 34O 2py -0.015975 0.055754 -0.047849 -0.084084 0.016015 -0.008853 34O 3pz 0.198148 -0.068030 -0.017376 -0.020391 -0.184690 -0.108527 34O 3px 1.085695 -0.294636 0.433081 0.718849 -1.012971 -0.307220 34O 3py -0.575934 0.062121 -0.073702 -0.037576 0.624201 0.384978 34O 1dz2 0.001321 0.000333 0.000278 0.002174 -0.000762 -0.002033 34O 1dxz -0.005180 -0.003218 0.001112 0.001818 0.005302 0.000485 34O 1dyz 0.002076 0.001900 -0.001070 -0.002076 -0.001330 0.000182 34O 1dx2y2 -0.000236 -0.001773 -0.002017 -0.002463 0.000086 -0.001924 34O 1dxy 0.004209 -0.002426 0.000809 0.001268 -0.003810 -0.001371 34O 2dz2 -0.090453 -0.048950 -0.122919 0.097789 -0.026668 -0.251404 34O 2dxz -0.062611 -0.044153 0.003349 0.023587 0.101214 -0.044600 34O 2dyz 0.084775 0.000705 0.083468 -0.036689 0.054081 0.114174 34O 2dx2y2 0.080483 -0.020929 0.028846 0.148378 -0.055992 -0.188071 34O 2dxy -0.007706 -0.041923 0.035094 -0.069084 0.103247 0.069086 34O 1f0 0.000615 -0.002067 0.000323 0.000506 -0.000497 -0.000283 34O 1f+1 -0.004978 0.001936 -0.003463 -0.004751 0.004595 0.001362 34O 1f-1 -0.000157 -0.001515 0.000175 0.003288 0.000420 -0.000937 34O 1f+2 -0.001958 0.002757 -0.001733 -0.001686 -0.002423 0.000076 34O 1f-2 0.002366 -0.002470 0.000174 0.001076 -0.000966 -0.000938 34O 1f+3 -0.006633 0.000556 -0.002948 -0.005454 0.010059 0.005223 34O 1f-3 0.002221 -0.005123 0.000582 0.005362 -0.004258 -0.002342 35O 1s -0.002396 0.000139 -0.002840 0.002782 0.007620 -0.003602 35O 2s -0.006175 -0.003275 -0.006452 0.007682 0.020926 -0.012017 35O 3s 0.006831 0.092647 -0.014442 -0.013124 -0.069832 0.083508 35O 4s 0.123135 -0.465508 0.257666 -0.131850 -0.135096 -0.191390 35O 5s -0.045846 -0.825455 0.183641 -0.457134 0.870730 -0.547311 35O 1pz -0.015064 -0.028087 -0.039262 0.015176 0.041154 -0.006259 35O 1px 0.012049 -0.022945 0.009648 -0.004831 -0.047975 0.037395 35O 1py 0.010817 0.013787 -0.033367 0.020393 0.004514 -0.066557 35O 2pz 0.008323 -0.065565 -0.004844 -0.020279 0.049891 -0.024152 35O 2px 0.107147 -0.263658 0.150373 -0.093484 -0.022607 -0.082667 35O 2py 0.064426 -0.128340 0.045608 -0.053058 -0.010831 -0.071692 35O 3pz -0.315179 0.101296 0.018646 -0.062675 0.463474 -0.424458 35O 3px -0.318387 -0.585257 0.115756 -0.301405 0.856760 -0.513838 35O 3py -0.255598 -0.269036 0.143867 -0.140098 0.575902 -0.288683 35O 1dz2 0.000215 -0.002757 0.001573 -0.001855 -0.000559 0.002387 35O 1dxz 0.002419 0.001891 0.000975 0.000451 -0.005596 0.003127 35O 1dyz 0.000891 0.001036 0.002489 -0.000902 -0.001319 0.002520 35O 1dx2y2 0.000986 0.002452 -0.001899 0.001384 -0.001289 -0.002980 35O 1dxy -0.000653 0.001952 -0.000849 0.000086 -0.000281 0.002953 35O 2dz2 -0.025944 -0.033316 -0.121148 -0.038212 -0.089865 0.132662 35O 2dxz 0.030100 -0.088522 -0.007201 0.011374 -0.037339 -0.068474 35O 2dyz 0.009591 -0.000676 0.099158 0.105852 0.071846 -0.123931 35O 2dx2y2 0.005572 -0.029182 -0.016437 -0.049306 0.007383 -0.042070 35O 2dxy -0.035979 -0.159395 -0.040845 -0.069097 -0.013270 0.040840 35O 1f0 0.000531 -0.000395 0.000993 -0.000800 -0.003470 0.001760 35O 1f+1 -0.000104 0.003796 -0.001947 0.000177 -0.005440 0.007176 35O 1f-1 0.000395 0.004605 -0.001365 -0.001032 -0.002391 0.005509 35O 1f+2 -0.000180 -0.003784 0.000290 0.001306 0.002944 -0.001983 35O 1f-2 0.000600 0.000803 0.001810 0.000343 0.001439 0.000199 35O 1f+3 -0.000909 0.001555 0.001212 0.000001 -0.004205 -0.000971 35O 1f-3 -0.000126 0.007921 -0.003389 0.001584 -0.003815 0.005708 318 319 320 321 322 323 1.58365 1.58612 1.58913 1.58999 1.59594 1.61035 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000049 0.000822 0.001918 -0.001477 -0.000927 0.000168 0Cu 2s -0.000706 -0.001377 -0.004721 0.003520 0.000415 0.000778 0Cu 3s -0.001835 0.008721 0.017898 -0.014002 -0.011762 0.003585 0Cu 4s 0.011975 -0.002199 0.020872 -0.016271 0.017194 -0.013329 0Cu 5s -0.177140 0.046495 -0.191428 0.161919 -0.268530 0.215887 0Cu 6s -0.211550 -0.130520 -0.175107 0.106825 -0.479527 -0.068646 0Cu 1pz -0.016247 0.001560 0.011464 -0.004142 -0.012304 0.001404 0Cu 1px -0.013450 -0.002237 -0.000797 0.003927 -0.009624 0.000723 0Cu 1py 0.025512 0.008954 0.007326 -0.005666 -0.004919 0.000991 0Cu 2pz 0.058340 -0.006024 -0.040718 0.014974 0.045006 -0.005240 0Cu 2px 0.047320 0.007683 0.002243 -0.012834 0.032663 -0.003021 0Cu 2py -0.092058 -0.031708 -0.025661 0.020510 0.015621 -0.003713 0Cu 3pz -0.075179 0.012185 0.047170 -0.019836 -0.062831 0.008075 0Cu 3px -0.052922 -0.007444 0.001885 0.004509 -0.026785 0.009032 0Cu 3py 0.120788 0.036212 0.027480 -0.029108 -0.003267 0.006620 0Cu 1dz2 0.004310 0.005548 -0.013210 -0.005037 0.013875 0.016093 0Cu 1dxz 0.010713 0.003888 -0.008279 0.004258 0.020331 0.002380 0Cu 1dyz -0.020480 0.013157 -0.036376 -0.033897 0.017176 -0.005325 0Cu 1dx2y2 -0.002977 0.002781 0.004858 -0.012582 -0.020615 0.009214 0Cu 1dxy -0.018536 0.004968 -0.006234 -0.028232 -0.036159 0.004705 0Cu 2dz2 0.003383 0.002806 -0.000675 0.000776 0.011549 0.010940 0Cu 2dxz 0.009291 0.002177 -0.005749 0.004178 0.023013 0.004126 0Cu 2dyz -0.007212 0.001005 -0.007194 -0.004166 0.008071 0.013038 0Cu 2dx2y2 -0.002598 -0.001872 0.001893 -0.004318 -0.023562 0.006094 0Cu 2dxy -0.013029 -0.001702 -0.002069 -0.002299 -0.008818 0.005925 0Cu 3dz2 -0.014931 -0.011804 0.010383 -0.008489 -0.119494 -0.092331 0Cu 3dxz -0.095742 -0.017143 0.056140 -0.025371 -0.215460 -0.027285 0Cu 3dyz 0.118951 0.000427 0.083351 0.047510 -0.099649 -0.047281 0Cu 3dx2y2 0.036851 0.003691 -0.020049 0.038526 0.233578 -0.046397 0Cu 3dxy 0.153864 0.015306 0.025355 0.043491 0.134603 -0.037325 0Cu 4pz 0.005371 -0.063831 0.134909 -0.000349 -0.071641 0.047505 0Cu 4px -0.037927 -0.026962 -0.052728 0.139089 -0.094492 -0.106776 0Cu 4py 0.094834 0.073100 0.043292 0.117183 -0.055767 -0.050459 0Cu 4dz2 0.184084 -0.186375 0.103824 0.541417 -0.205261 0.041323 0Cu 4dxz -0.235606 -0.112832 -0.202351 0.179787 -0.410120 -0.041490 0Cu 4dyz 0.337605 -0.550409 0.966272 1.178587 -0.285730 -0.142247 0Cu 4dx2y2 0.055304 -0.081743 0.544819 -0.051353 0.300742 -0.383193 0Cu 4dxy 0.376809 -0.161207 0.591434 0.493124 0.125613 -0.195076 0Cu 1f0 0.005575 0.000723 0.000206 -0.000551 0.000695 0.000899 0Cu 1f+1 0.000051 -0.000247 -0.000459 0.000098 0.000210 -0.001713 0Cu 1f-1 0.001216 0.001398 0.002106 -0.001931 -0.002872 0.001328 0Cu 1f+2 0.005034 0.000327 -0.000415 0.000254 0.001371 0.001353 0Cu 1f-2 0.001006 0.000573 -0.000014 -0.001653 -0.000240 -0.001558 0Cu 1f+3 -0.001868 0.000223 0.000550 0.000267 -0.001188 0.000429 0Cu 1f-3 0.000180 -0.000631 -0.000172 0.000693 0.000258 0.001530 1Cu 1s 0.000104 -0.000709 -0.002308 0.001055 0.000981 0.000166 1Cu 2s 0.000371 0.002760 0.005248 -0.002398 -0.000146 0.000780 1Cu 3s 0.002016 -0.004957 -0.022267 0.010154 0.012955 0.003549 1Cu 4s -0.007515 -0.024545 -0.019194 0.006813 -0.020658 -0.013389 1Cu 5s 0.113812 0.295374 0.171541 -0.040575 0.313065 0.219833 1Cu 6s 0.212759 0.147642 0.172562 -0.073047 0.460625 -0.068740 1Cu 1pz -0.018239 0.002776 0.008853 -0.008367 -0.012327 -0.001530 1Cu 1px -0.013644 -0.004782 -0.004007 -0.001263 -0.009582 -0.000773 1Cu 1py 0.028092 0.005105 0.009208 -0.006385 -0.005389 -0.000747 1Cu 2pz 0.064830 -0.009314 -0.031824 0.029677 0.044793 0.005661 1Cu 2px 0.048054 0.016037 0.012940 0.004374 0.032563 0.003197 1Cu 2py -0.100979 -0.018879 -0.032662 0.022020 0.017332 0.002839 1Cu 3pz -0.077511 0.005261 0.040996 -0.034339 -0.059785 -0.008367 1Cu 3px -0.054526 -0.010717 -0.003777 -0.003275 -0.027557 -0.009221 1Cu 3py 0.129856 0.029727 0.039792 -0.019949 -0.005980 -0.005537 1Cu 1dz2 -0.008255 0.005168 -0.001387 -0.013020 -0.013493 0.015275 1Cu 1dxz -0.010245 0.002111 0.007335 -0.004315 -0.021515 0.001562 1Cu 1dyz 0.012956 0.027068 -0.029087 -0.049852 -0.016949 -0.003409 1Cu 1dx2y2 0.003639 -0.000310 -0.013057 0.000513 0.020982 0.008849 1Cu 1dxy 0.015888 0.009070 -0.029463 -0.016243 0.037365 0.005210 1Cu 2dz2 -0.003857 0.000094 -0.000172 -0.001315 -0.011718 0.010895 1Cu 2dxz -0.010003 0.000344 0.006287 -0.003186 -0.023505 0.003736 1Cu 2dyz 0.006710 0.008363 -0.006248 -0.013405 -0.008506 0.014481 1Cu 2dx2y2 0.003252 0.000545 -0.004207 0.000949 0.023871 0.005954 1Cu 2dxy 0.013713 0.005158 -0.003655 -0.004339 0.009266 0.006549 1Cu 3dz2 0.022220 0.008445 -0.011455 0.011976 0.117335 -0.090079 1Cu 3dxz 0.093472 0.005551 -0.049736 0.040213 0.215223 -0.023328 1Cu 3dyz -0.105637 -0.081893 0.048224 0.125424 0.098560 -0.060334 1Cu 3dx2y2 -0.039296 -0.021198 0.043083 -0.018411 -0.230887 -0.044817 1Cu 3dxy -0.149855 -0.056693 0.052191 0.041950 -0.136001 -0.042072 1Cu 4pz -0.058335 0.111937 0.020600 -0.102045 -0.116954 -0.049736 1Cu 4px -0.035057 -0.072276 -0.140668 -0.026767 -0.069877 0.106192 1Cu 4py 0.109933 -0.076527 -0.070695 -0.108614 -0.037686 0.052504 1Cu 4dz2 -0.103592 -0.059938 0.548580 0.339295 0.203140 0.037134 1Cu 4dxz 0.209675 0.189890 0.242382 -0.070264 0.467270 -0.041107 1Cu 4dyz -0.072331 -0.676883 0.994603 1.275875 0.286662 -0.159361 1Cu 4dx2y2 0.041059 -0.444136 -0.183928 0.366603 -0.349350 -0.374753 1Cu 4dxy -0.264160 -0.392877 0.371140 0.664347 -0.159505 -0.201033 1Cu 1f0 0.005944 0.001395 0.000446 -0.000325 0.000568 -0.000781 1Cu 1f+1 0.000396 -0.000286 -0.000183 0.000541 0.000200 0.001653 1Cu 1f-1 0.001411 0.001243 0.002730 -0.001466 -0.002870 -0.001272 1Cu 1f+2 0.005276 0.000695 -0.000627 0.000079 0.001109 -0.001300 1Cu 1f-2 0.001352 0.000236 0.001809 0.000748 -0.000365 0.001504 1Cu 1f+3 -0.001785 -0.000423 -0.000023 -0.000676 -0.001150 -0.000397 1Cu 1f-3 -0.000007 0.000341 -0.001223 -0.000118 0.000251 -0.001450 2C 1s -0.000974 -0.006182 0.005479 0.019707 0.005762 -0.007751 2C 2s -0.004760 -0.016757 0.016703 0.058412 0.015453 -0.024301 2C 3s 0.025340 0.253028 -0.218877 -0.749937 -0.215470 0.259017 2C 4s -0.037799 -0.671655 0.545464 1.998730 0.636610 -0.515302 2C 5s -1.638854 3.507272 -2.974071 -5.657455 -1.454176 2.725118 2C 1pz -0.045761 -0.063734 -0.059468 0.330084 0.121397 0.142352 2C 1px -0.062468 0.161266 0.177197 0.054526 0.249146 0.139936 2C 1py 0.165773 -0.227666 0.081497 -0.023593 0.038280 -0.309676 2C 2pz 0.060642 0.266077 0.240794 -1.060278 -0.425581 -0.428993 2C 2px 0.222158 -0.543328 -0.572293 -0.177456 -0.917657 -0.495106 2C 2py -0.597554 0.858756 -0.271604 0.001881 -0.194564 1.117377 2C 3pz -0.566390 0.732285 -0.666245 -0.536272 -0.093088 0.780641 2C 3px -0.187610 0.407528 0.097214 0.006026 0.275901 0.338469 2C 3py 0.181173 0.131993 -0.287415 -0.981579 -0.229438 -0.154568 2C 1dz2 -0.004659 0.008608 -0.003923 -0.004419 -0.006747 0.016479 2C 1dxz -0.010753 0.011720 0.000956 0.009936 0.017051 0.021876 2C 1dyz 0.005145 -0.007490 -0.002417 -0.007804 -0.009782 -0.013767 2C 1dx2y2 0.004255 -0.007692 -0.006316 -0.004601 -0.007821 -0.007322 2C 1dxy 0.004035 0.001063 0.013697 -0.009046 0.014343 -0.007642 2C 2dz2 -0.203760 0.270824 -0.039222 -0.120710 -0.084160 0.176483 2C 2dxz -0.161038 0.311654 -0.017063 -0.040837 -0.043591 0.292734 2C 2dyz 0.116791 -0.075116 0.021256 -0.366024 -0.352968 -0.267462 2C 2dx2y2 0.064822 -0.223096 -0.077716 0.109402 -0.051158 -0.195211 2C 2dxy 0.130969 -0.001456 0.225803 -0.198209 0.023484 -0.202988 2C 1f0 0.008641 -0.025962 -0.006691 0.027705 -0.001376 0.004097 2C 1f+1 0.020624 -0.016766 0.021592 -0.005632 0.007387 -0.024241 2C 1f-1 0.002131 -0.026313 0.020339 0.077382 0.038604 0.003605 2C 1f+2 -0.006054 0.035576 -0.006614 -0.028827 -0.000152 0.043063 2C 1f-2 0.003040 -0.023790 0.014526 0.071546 0.036602 0.003944 2C 1f+3 -0.010219 0.020638 -0.013875 -0.033949 -0.028015 0.013646 2C 1f-3 0.018938 -0.042891 0.006780 0.035153 0.003406 -0.046418 3C 1s 0.010004 0.011774 -0.007302 -0.013756 -0.000704 0.007629 3C 2s 0.027362 0.035690 -0.022189 -0.039415 -0.001114 0.024184 3C 3s -0.365677 -0.427642 0.287379 0.536274 0.048574 -0.195683 3C 4s 0.972143 1.103381 -0.729653 -1.396586 -0.241102 0.178616 3C 5s -2.007362 -2.414020 2.463079 6.236291 1.552447 -2.288395 3C 1pz 0.120926 -0.114410 -0.049820 -0.178771 -0.100597 0.326368 3C 1px 0.134360 0.002044 0.258277 -0.235049 0.053829 0.133536 3C 1py -0.212551 -0.217774 0.174658 0.077848 0.000028 0.252910 3C 2pz -0.529358 0.359406 0.182004 0.702683 0.317541 -1.222687 3C 2px -0.641819 -0.025818 -0.867543 0.864460 -0.247319 -0.548940 3C 2py 0.856233 0.700465 -0.522340 -0.290844 0.014171 -0.718100 3C 3pz -0.203535 -0.585475 0.341809 0.469327 -0.014674 0.318104 3C 3px -0.094504 -0.272321 0.585849 0.259681 0.152295 0.043229 3C 3py 0.050796 -0.028841 -0.181180 -1.191760 -0.367501 0.862697 3C 1dz2 -0.000575 0.004139 -0.017502 0.002567 -0.002992 0.001726 3C 1dxz 0.001976 0.005223 0.010599 -0.004560 0.012178 -0.004506 3C 1dyz 0.008719 0.010960 -0.002725 0.003959 0.006927 -0.022794 3C 1dx2y2 0.009319 -0.007448 0.010711 -0.018081 0.002959 0.034706 3C 1dxy -0.008207 0.000978 -0.000701 -0.001688 -0.008483 -0.001063 3C 2dz2 0.074161 0.014709 -0.190155 0.059098 -0.055091 -0.095104 3C 2dxz -0.206550 -0.007313 0.221706 0.050718 0.052671 -0.132220 3C 2dyz 0.284827 0.299332 -0.101837 0.019602 0.077646 -0.391452 3C 2dx2y2 0.307199 -0.100876 0.134671 -0.468440 -0.089535 0.413119 3C 2dxy 0.352804 0.121150 -0.032519 -0.146239 0.046640 -0.027448 3C 1f0 -0.009728 -0.020826 0.030007 0.001758 0.006191 0.036320 3C 1f+1 0.044984 0.014670 -0.021425 -0.053716 -0.015124 0.043217 3C 1f-1 0.018023 0.009426 -0.007947 -0.014100 -0.006443 -0.026281 3C 1f+2 -0.065465 -0.048219 0.037613 0.059329 0.006054 0.019435 3C 1f-2 -0.022369 -0.004924 0.009632 0.034689 0.003350 -0.031186 3C 1f+3 0.040032 0.020027 0.004494 -0.068969 -0.004124 0.014546 3C 1f-3 0.003805 0.013876 0.005631 0.012888 0.010624 -0.017475 4C 1s -0.003653 0.015354 -0.006364 -0.031548 -0.017273 -0.001405 4C 2s -0.012466 0.050406 -0.021399 -0.100743 -0.054545 -0.002658 4C 3s 0.191825 -0.795848 0.428426 1.399049 0.576114 -0.125960 4C 4s -0.632923 2.587958 -1.726212 -4.280482 -1.320608 0.555037 4C 5s 0.841635 -0.479083 -1.006880 -0.530772 0.752180 -0.260568 4C 1pz 0.123808 -0.063482 0.004930 -0.108084 0.026201 -0.012513 4C 1px 0.130116 -0.051188 -0.032886 -0.088493 -0.093806 -0.042500 4C 1py -0.218281 0.169063 -0.062798 0.134608 0.035943 0.188015 4C 2pz -0.342429 0.648445 -0.224005 -0.760408 -0.549427 0.062599 4C 2px -0.160331 0.191712 0.302622 0.109497 0.237383 0.103398 4C 2py 0.162301 0.196638 0.034954 -0.704751 -0.293152 -0.305082 4C 3pz -0.699135 2.178299 -2.887775 -3.748960 -0.529770 2.039103 4C 3px -0.232118 0.381257 -0.026256 -0.724146 0.728836 0.325658 4C 3py -1.205757 1.880855 -1.853149 -2.038544 0.119918 1.547407 4C 1dz2 -0.012215 0.012792 -0.000322 0.008229 0.000272 0.002367 4C 1dxz -0.006698 0.000473 0.003064 0.009742 0.002683 -0.000569 4C 1dyz 0.004202 0.001203 -0.001826 -0.018386 -0.004233 0.008079 4C 1dx2y2 -0.013452 0.015628 -0.005352 -0.004840 0.000647 -0.002796 4C 1dxy 0.000493 0.004875 -0.009964 -0.006221 -0.006735 0.002002 4C 2dz2 -0.030326 -0.252159 0.073629 0.372229 0.272121 -0.147464 4C 2dxz 0.196381 -0.349386 0.173790 0.415750 -0.071267 -0.253434 4C 2dyz 0.086010 -0.038018 -0.057266 0.067068 0.136483 0.057090 4C 2dx2y2 -0.164120 0.508649 -0.271926 -0.653508 -0.211139 0.292323 4C 2dxy -0.026968 0.216329 -0.135840 -0.293760 -0.211487 0.137968 4C 1f0 0.015257 -0.025608 0.018613 0.017460 0.002092 -0.004678 4C 1f+1 0.020655 -0.047304 0.021029 0.064213 0.024085 -0.009247 4C 1f-1 -0.001471 0.004409 -0.000054 -0.004494 -0.019029 -0.002373 4C 1f+2 -0.003439 0.026637 -0.029280 -0.053485 -0.012537 0.008332 4C 1f-2 -0.012466 0.013301 0.013597 -0.006761 0.003370 0.001677 4C 1f+3 0.002634 0.003121 0.006023 -0.021386 0.001245 -0.000473 4C 1f-3 -0.007759 -0.026788 0.014535 0.053652 0.012633 -0.008379 5C 1s -0.022310 -0.013858 0.012216 0.025804 0.006965 0.010278 5C 2s -0.071281 -0.043655 0.039189 0.083862 0.021918 0.031152 5C 3s 0.966567 0.581237 -0.599499 -1.271932 -0.187947 -0.284679 5C 4s -2.795424 -1.723908 2.045354 4.107508 0.256087 0.811365 5C 5s 1.561828 -0.586942 1.369895 -0.167130 -0.928207 0.027700 5C 1pz 0.069202 0.194313 -0.040288 0.132473 0.070270 -0.217847 5C 1px -0.053004 0.014544 -0.032552 0.053456 -0.055798 -0.066782 5C 1py 0.013429 0.130722 -0.066689 0.044837 0.049639 -0.034881 5C 2pz -0.681457 -0.433559 0.196560 0.332048 -0.167561 0.457785 5C 2px -0.451171 -0.184473 0.241174 0.221568 0.309712 0.222230 5C 2py 0.980277 0.180846 -0.219715 -0.842407 0.049917 -0.032502 5C 3pz -0.016809 -0.546320 1.058121 2.956555 0.496977 -1.398374 5C 3px 0.740433 -0.213327 1.157398 1.410549 0.884223 -0.750391 5C 3py 0.075956 1.683024 -2.248860 -4.212104 -0.614460 1.856832 5C 1dz2 0.008179 -0.008886 0.005368 -0.022613 -0.007366 -0.005146 5C 1dxz -0.001884 -0.006777 -0.002630 -0.004291 -0.005353 -0.006916 5C 1dyz 0.007209 0.013912 -0.013579 -0.009950 0.001409 0.007439 5C 1dx2y2 -0.003147 -0.011207 0.006784 0.002887 -0.005029 0.001404 5C 1dxy 0.000604 -0.001570 0.000887 -0.000820 -0.003075 0.004081 5C 2dz2 0.284659 0.115073 -0.140906 -0.408854 0.007467 0.080431 5C 2dxz 0.240949 0.140961 -0.216265 -0.455627 -0.056433 0.110638 5C 2dyz -0.211799 0.002089 -0.126448 -0.112109 -0.042536 0.060892 5C 2dx2y2 -0.808463 -0.295308 0.272370 0.773423 -0.088192 -0.285524 5C 2dxy 0.000068 -0.062762 0.176478 0.224647 0.075411 -0.061303 5C 1f0 0.042621 0.015838 -0.023648 -0.023481 0.003563 -0.003903 5C 1f+1 0.026975 0.027450 -0.019838 -0.036279 0.004992 -0.006411 5C 1f-1 -0.004701 -0.007745 0.013126 -0.004430 0.002159 -0.001057 5C 1f+2 0.021198 -0.001401 0.011529 -0.016977 -0.001733 -0.000188 5C 1f-2 -0.018876 -0.018466 0.011951 0.044028 -0.010144 0.000876 5C 1f+3 0.042901 0.018596 -0.026596 -0.046132 -0.004139 -0.006044 5C 1f-3 -0.036485 -0.015522 0.025533 0.063859 0.009305 0.010032 6C 1s 0.026697 -0.005128 0.022529 0.018161 -0.005937 0.010573 6C 2s 0.085190 -0.015509 0.072775 0.059093 -0.018737 0.032082 6C 3s -1.156757 0.179946 -1.067459 -0.936098 0.152270 -0.295619 6C 4s 3.378455 -0.548488 3.363732 3.176167 -0.150125 0.840272 6C 5s -1.266339 -1.424975 -0.153794 0.870909 0.937801 0.019692 6C 1pz 0.123818 -0.193320 -0.042478 -0.083453 0.099303 0.219688 6C 1px -0.040507 -0.080857 -0.035278 0.002251 -0.049517 0.064759 6C 1py 0.059568 -0.149540 -0.002569 0.004328 0.065127 0.035409 6C 2pz -0.809304 0.166591 -0.370141 -0.206222 -0.205313 -0.462843 6C 2px -0.448656 0.174920 -0.118126 -0.268405 0.296084 -0.233836 6C 2py 1.022285 0.237254 0.645781 0.537024 0.028487 0.038715 6C 3pz -0.268841 0.008534 -2.333068 -2.125077 0.635404 1.391184 6C 3px 0.508093 0.733048 -0.992949 -1.595735 0.921338 0.774982 6C 3py 0.796270 -1.174519 3.501370 3.408106 -0.705782 -1.849013 6C 1dz2 -0.003411 -0.018376 -0.015763 -0.008763 0.008417 -0.005314 6C 1dxz 0.002508 -0.003304 -0.000470 -0.005801 0.006202 -0.006698 6C 1dyz -0.012296 0.013138 -0.009808 -0.011960 -0.001967 0.007382 6C 1dx2y2 0.007478 -0.011056 0.004960 0.004375 0.006115 0.001596 6C 1dxy -0.000390 -0.001499 -0.000376 -0.000384 0.003557 0.003968 6C 2dz2 -0.295487 -0.046724 -0.311582 -0.286387 -0.005399 0.075449 6C 2dxz -0.315554 0.047944 -0.370145 -0.355765 0.071121 0.110621 6C 2dyz 0.161140 0.104330 -0.095752 -0.161879 0.037158 0.070266 6C 2dx2y2 0.849344 0.088353 0.587523 0.524547 0.068118 -0.269059 6C 2dxy 0.098296 -0.131746 0.209697 0.255413 -0.078485 -0.080236 6C 1f0 0.047889 -0.003727 0.016833 0.026995 0.004187 0.004429 6C 1f+1 0.035620 -0.017857 0.033616 0.026283 0.006983 0.006614 6C 1f-1 -0.007851 0.011950 0.004770 -0.006879 0.001676 0.000945 6C 1f+2 0.017766 0.016643 0.014044 -0.000964 -0.002154 0.000674 6C 1f-2 -0.026152 0.003238 -0.040670 -0.026043 -0.011029 -0.000796 6C 1f+3 0.046930 -0.000755 0.032968 0.039936 -0.003338 0.007182 6C 1f-3 -0.042318 -0.000190 -0.050957 -0.046943 0.009423 -0.009885 7C 1s -0.001483 0.007049 -0.030872 -0.015189 0.018774 -0.001399 7C 2s -0.004490 0.024240 -0.098958 -0.048945 0.059292 -0.002630 7C 3s 0.081695 -0.461433 1.377150 0.764658 -0.638997 -0.126913 7C 4s -0.286698 1.716232 -4.154984 -2.652632 1.526133 0.559190 7C 5s -0.756164 -0.237127 0.195040 -1.316157 -0.703677 -0.263780 7C 1pz 0.091644 0.110752 0.059916 0.067923 0.018219 0.011351 7C 1px 0.105950 0.079657 0.025783 0.067522 -0.101883 0.046187 7C 1py -0.143374 -0.242359 -0.042561 -0.062744 0.055226 -0.188219 7C 2pz -0.141252 -0.466801 0.871393 0.328486 -0.571279 -0.062833 7C 2px -0.051854 -0.031872 0.046847 -0.315174 0.277524 -0.107232 7C 2py 0.199703 0.108538 0.648671 0.244424 -0.320892 0.303274 7C 3pz 0.224028 -2.168304 3.207820 3.449991 -0.596863 -2.037224 7C 3px -0.100284 -0.125074 0.843212 0.393241 0.684851 -0.354236 7C 3py -0.409224 -2.034153 2.050015 1.966610 0.131157 -1.559518 7C 1dz2 0.008340 0.015676 0.001144 0.007044 -0.002157 0.002658 7C 1dxz 0.005578 0.003165 0.006085 0.006922 -0.003753 -0.000742 7C 1dyz -0.003965 -0.004626 -0.015204 -0.009924 0.005309 0.008098 7C 1dx2y2 0.008061 0.017241 -0.010716 -0.002109 -0.001282 -0.002608 7C 1dxy -0.004470 0.006491 -0.003132 -0.009177 0.006679 0.001757 7C 2dz2 0.127287 -0.094108 0.360912 0.130042 -0.264228 -0.134464 7C 2dxz -0.115691 -0.289120 0.509141 0.271888 0.050742 -0.275212 7C 2dyz -0.075406 -0.010044 0.098699 -0.029636 -0.127374 0.053003 7C 2dx2y2 -0.005890 0.356059 -0.675816 -0.371147 0.217806 0.290108 7C 2dxy -0.090419 0.149296 -0.267158 -0.166085 0.202355 0.131780 7C 1f0 0.007125 0.026180 -0.021648 -0.017603 0.002013 0.005685 7C 1f+1 0.002921 0.033121 -0.067277 -0.031686 0.025785 0.008529 7C 1f-1 0.000089 -0.001474 0.005963 0.000812 -0.019173 0.002287 7C 1f+2 0.004991 -0.019375 0.048228 0.041478 -0.015314 -0.008829 7C 1f-2 -0.011425 -0.006178 0.016105 -0.011085 0.004117 -0.002378 7C 1f+3 -0.000734 0.004687 0.021390 0.003191 0.000271 0.000244 7C 1f-3 -0.017350 0.007754 -0.049666 -0.030025 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32O 2dxy -0.065489 0.009734 0.080302 0.017335 -0.328452 -0.121209 32O 1f0 0.001542 0.001055 0.003759 -0.001423 0.005052 0.002089 32O 1f+1 -0.000929 -0.001463 -0.001278 0.002117 -0.002482 -0.002281 32O 1f-1 0.003519 -0.000187 0.003206 -0.000566 0.010731 -0.006962 32O 1f+2 -0.001518 -0.000799 -0.002613 0.001507 -0.004486 0.002017 32O 1f-2 0.000851 0.002991 -0.000662 -0.004291 0.002931 0.013925 32O 1f+3 -0.000810 -0.000947 -0.000717 0.001507 -0.002857 -0.001515 32O 1f-3 -0.000683 -0.001287 0.001671 0.002191 -0.004095 -0.006766 33O 1s 0.002138 0.000572 0.003305 0.002236 -0.005702 0.003506 33O 2s 0.005674 0.000648 0.012553 0.007393 -0.016602 0.009058 33O 3s -0.012120 0.032471 -0.133346 -0.067097 0.079045 -0.007870 33O 4s -0.088304 -0.189069 0.455582 0.151164 -0.046974 -0.186085 33O 5s 0.205858 -1.389917 2.366161 2.221169 -0.903126 -0.811021 33O 1pz 0.014415 -0.021873 0.012752 0.025121 -0.010129 -0.021021 33O 1px 0.024876 -0.009862 0.017783 0.015522 -0.056306 0.017468 33O 1py -0.010900 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-0.148374 -0.110229 0.096931 -0.042723 -0.037822 33O 2dxy -0.007685 0.008526 -0.080529 -0.135846 0.062226 0.013260 33O 1f0 0.001091 0.003057 -0.006284 -0.002289 0.004077 -0.000640 33O 1f+1 -0.003434 0.001671 -0.009188 -0.006691 0.007323 -0.000041 33O 1f-1 -0.000635 -0.000246 -0.002003 -0.000668 0.002079 -0.001339 33O 1f+2 0.000803 -0.003781 0.013481 0.008919 -0.008927 0.000735 33O 1f-2 0.002644 0.003501 -0.003906 -0.000201 0.000071 0.001435 33O 1f+3 0.000273 -0.003157 0.003694 0.004895 -0.004068 -0.000230 33O 1f-3 0.001724 0.003164 -0.003707 -0.000431 0.001916 0.003666 34O 1s 0.001624 0.003442 -0.002913 -0.003093 0.003083 -0.003880 34O 2s -0.001841 0.008665 -0.010066 -0.010381 0.007513 -0.010573 34O 3s 0.142405 -0.014577 0.094423 0.090279 -0.012276 0.030530 34O 4s -0.811716 -0.165403 -0.301254 -0.240281 -0.110769 0.117209 34O 5s -0.862884 0.741470 -1.998471 -2.230510 0.575604 0.128340 34O 1pz 0.009457 0.018365 -0.050907 -0.000314 0.006843 0.019040 34O 1px -0.011062 -0.011702 -0.003141 0.007710 -0.018410 0.028889 34O 1py 0.044970 -0.004636 0.019038 0.061860 -0.003551 -0.021517 34O 2pz 0.035147 -0.027461 -0.045457 -0.034290 0.028633 0.040118 34O 2px -0.452207 -0.040101 -0.354666 -0.317065 0.042338 0.023265 34O 2py 0.117868 -0.010574 0.142695 0.125456 -0.019813 -0.050384 34O 3pz -0.003018 0.145692 0.373980 0.148436 -0.016118 -0.077854 34O 3px -0.654079 0.683201 -0.914661 -1.259427 0.181100 -0.084767 34O 3py -0.083238 -0.326688 -0.147035 0.067968 -0.121457 0.223996 34O 1dz2 -0.001513 0.001086 -0.001931 -0.000927 -0.001363 -0.000414 34O 1dxz -0.000298 0.002496 0.000763 0.001610 -0.001597 -0.002864 34O 1dyz -0.001371 -0.001307 0.000037 -0.001223 0.000420 0.000688 34O 1dx2y2 0.000514 0.001376 0.001526 0.002104 -0.000672 0.000356 34O 1dxy -0.004119 0.002942 -0.000815 -0.003398 -0.000689 0.000845 34O 2dz2 0.159731 0.107105 -0.060929 0.160663 -0.128458 -0.009029 34O 2dxz -0.140411 0.113304 -0.013481 -0.000917 -0.063859 -0.001881 34O 2dyz -0.017533 -0.049919 -0.053178 -0.119764 0.121661 -0.005466 34O 2dx2y2 -0.062573 0.146606 -0.093605 -0.023901 -0.078392 -0.036086 34O 2dxy 0.119358 0.057183 0.138279 0.064896 -0.006390 0.025090 34O 1f0 -0.004698 0.002322 0.000691 -0.001203 -0.001226 -0.004002 34O 1f+1 0.009184 -0.001811 0.006183 0.007923 -0.003732 0.001564 34O 1f-1 -0.003436 0.001246 -0.001708 -0.000517 -0.000193 -0.000636 34O 1f+2 -0.000929 -0.003209 -0.003072 -0.000996 0.000345 0.002934 34O 1f-2 -0.005352 0.001465 -0.000492 -0.001407 -0.000056 -0.001115 34O 1f+3 0.009654 -0.001408 0.009630 0.008243 -0.003343 0.004284 34O 1f-3 -0.007214 0.003003 -0.005633 -0.006061 0.001499 -0.002649 35O 1s -0.002932 -0.001651 0.002968 0.002778 0.000883 0.002690 35O 2s -0.007384 -0.005040 0.011516 0.007782 0.000634 0.006785 35O 3s 0.007117 0.037271 -0.125658 -0.044670 0.040927 -0.003503 35O 4s 0.129965 -0.079060 0.441510 0.053662 -0.295145 -0.127449 35O 5s 0.090842 -1.266061 2.123243 1.680297 -0.195781 -0.906629 35O 1pz -0.033201 -0.033733 0.066582 0.011173 -0.000256 -0.017217 35O 1px 0.015036 0.001036 -0.005536 -0.015609 0.005255 -0.015716 35O 1py 0.020331 -0.006204 -0.013076 0.037190 0.011461 -0.024965 35O 2pz 0.003312 -0.069618 0.105727 0.083370 -0.012929 -0.061535 35O 2px 0.075473 -0.127219 0.369803 0.168452 -0.185938 -0.085943 35O 2py 0.002843 -0.139020 0.190773 0.106518 -0.067299 -0.077185 35O 3pz -0.015699 0.242076 -0.026427 -0.198990 0.310296 0.149116 35O 3px 0.013350 -0.537608 1.103157 0.838269 0.059708 -0.220381 35O 3py 0.044688 0.048174 0.570647 0.151009 0.121513 -0.067001 35O 1dz2 -0.001016 -0.001849 0.000336 0.000094 0.001644 0.000394 35O 1dxz -0.000884 -0.000703 -0.003261 -0.000751 -0.001107 0.001910 35O 1dyz 0.000850 0.001024 -0.003036 0.001440 -0.000475 0.002027 35O 1dx2y2 -0.003546 -0.002236 0.000219 -0.002798 0.000324 -0.002233 35O 1dxy 0.000457 0.003359 -0.001463 -0.000698 -0.000995 0.002393 35O 2dz2 -0.209289 -0.089929 0.015215 -0.206603 0.080697 0.009944 35O 2dxz -0.063004 -0.140045 0.120361 0.005228 -0.035515 -0.008399 35O 2dyz 0.093540 0.076189 -0.087423 0.056119 -0.045873 0.004061 35O 2dx2y2 -0.137700 -0.166409 0.056643 -0.091793 0.104315 -0.033593 35O 2dxy 0.019434 0.035535 0.157023 -0.018266 0.011396 -0.029105 35O 1f0 0.000374 0.000804 -0.004372 -0.001249 0.001133 -0.000382 35O 1f+1 -0.000403 0.002574 -0.008421 -0.003620 0.002257 -0.000063 35O 1f-1 0.000673 0.002720 -0.006056 -0.002440 0.004180 -0.000859 35O 1f+2 0.001351 0.001091 0.005581 0.001451 -0.002198 -0.001233 35O 1f-2 0.000739 0.000255 0.000949 0.002393 -0.000696 0.000327 35O 1f+3 -0.001863 -0.003510 -0.005436 -0.000616 0.001622 -0.003743 35O 1f-3 0.000259 0.004289 -0.012049 -0.004115 0.002366 0.001312 324 325 326 327 328 329 1.61963 1.63173 1.63786 1.64583 1.64708 1.65986 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000721 0.000357 0.001779 -0.000381 -0.000870 0.000573 0Cu 2s -0.007256 -0.001000 0.001704 0.000968 0.001234 -0.001200 0Cu 3s -0.002549 0.003145 0.026738 -0.003522 -0.009637 0.005708 0Cu 4s 0.075448 0.006196 -0.067291 -0.005108 0.002946 0.003843 0Cu 5s -1.173982 -0.083756 1.067856 0.035374 -0.045035 -0.029192 0Cu 6s 0.351672 -0.018383 -0.255135 -0.056907 -0.066776 0.065084 0Cu 1pz 0.002807 0.002527 0.000528 -0.006291 0.010825 -0.005794 0Cu 1px -0.010937 -0.000394 -0.000363 0.001417 0.002938 -0.001772 0Cu 1py -0.002814 -0.000006 0.004040 -0.011879 -0.002347 0.003538 0Cu 2pz -0.009599 -0.008909 -0.001807 0.021535 -0.042783 0.023444 0Cu 2px 0.038687 0.001410 -0.001172 -0.006043 -0.011570 0.007493 0Cu 2py 0.010003 -0.000218 -0.015314 0.046804 0.006063 -0.013541 0Cu 3pz 0.009303 0.009489 0.002077 -0.017744 0.088841 -0.054159 0Cu 3px -0.050471 -0.001595 0.027474 0.016060 0.023088 -0.020061 0Cu 3py -0.012747 0.002603 0.028414 -0.096131 0.013641 0.024822 0Cu 1dz2 0.000433 0.052359 -0.009477 0.007533 0.000909 -0.009536 0Cu 1dxz -0.004721 0.024188 -0.005133 0.004837 0.006980 0.014591 0Cu 1dyz -0.003093 -0.020708 0.002745 -0.004503 0.002993 -0.003645 0Cu 1dx2y2 0.002118 0.036317 0.012528 0.004778 -0.007020 0.011843 0Cu 1dxy 0.007740 0.011815 -0.006063 -0.001330 -0.012397 0.001055 0Cu 2dz2 -0.005266 0.024558 0.001626 0.005071 0.007246 -0.004826 0Cu 2dxz -0.007052 0.009872 0.000650 -0.001954 -0.006475 0.002598 0Cu 2dyz -0.000382 -0.003727 0.000196 -0.009485 -0.001114 -0.010725 0Cu 2dx2y2 0.011077 0.018167 -0.002350 -0.004486 -0.006406 0.003641 0Cu 2dxy 0.003792 0.003768 0.000095 0.009022 -0.010849 -0.004454 0Cu 3dz2 0.047733 -0.259549 0.006231 -0.034175 -0.049078 0.091741 0Cu 3dxz 0.073173 -0.102583 0.003368 -0.005509 0.028710 -0.071027 0Cu 3dyz 0.018465 0.039782 -0.011903 0.086841 0.015766 0.126273 0Cu 3dx2y2 -0.103198 -0.186278 0.003019 0.023318 0.066154 -0.049452 0Cu 3dxy -0.053255 -0.054345 0.026964 -0.059687 0.103215 0.052100 0Cu 4pz -0.074089 0.019390 0.015144 -0.056086 -0.325307 0.135090 0Cu 4px 0.463815 0.004491 -0.567952 -0.043257 -0.056399 0.044710 0Cu 4py 0.015757 -0.035628 -0.091131 0.334915 -0.116800 -0.089998 0Cu 4dz2 -0.582391 -0.176992 0.633358 -0.000839 0.271065 0.201480 0Cu 4dxz -0.721388 -0.135982 0.789660 0.301763 -0.371104 0.103651 0Cu 4dyz -0.094415 -0.065144 0.084911 0.173008 0.187908 1.393442 0Cu 4dx2y2 1.160592 0.011255 -1.501101 -0.190143 -0.036118 0.341283 0Cu 4dxy 0.180484 -0.108045 -0.352675 0.420096 0.257949 0.377265 0Cu 1f0 0.002379 0.001228 -0.000123 -0.002933 -0.001892 0.002242 0Cu 1f+1 -0.001560 -0.001190 0.000088 -0.000277 -0.000280 0.001001 0Cu 1f-1 -0.000265 -0.000454 0.001053 -0.004447 0.004863 0.000388 0Cu 1f+2 -0.001814 -0.000816 -0.000649 -0.002297 -0.004098 0.000760 0Cu 1f-2 -0.000741 0.001623 0.000146 -0.003662 0.000579 0.000045 0Cu 1f+3 -0.003242 0.001414 0.000588 0.001580 0.001927 -0.000166 0Cu 1f-3 -0.001358 0.000010 -0.000305 0.000573 -0.000091 0.000603 1Cu 1s 0.000826 -0.000410 0.001784 0.000351 0.000752 -0.000651 1Cu 2s -0.007509 0.000749 0.001673 -0.000938 -0.001407 0.001403 1Cu 3s -0.001573 -0.004272 0.026762 0.003160 0.007768 -0.006423 1Cu 4s 0.076359 -0.001558 -0.066988 0.005414 0.002475 -0.004671 1Cu 5s -1.180935 0.009981 1.067447 -0.040936 -0.041093 0.040081 1Cu 6s 0.367066 0.037916 -0.259019 0.058724 0.086495 -0.065389 1Cu 1pz -0.003285 0.002451 0.000813 -0.006389 0.011236 -0.005502 1Cu 1px 0.010286 -0.000164 0.001231 0.001269 0.003286 -0.002403 1Cu 1py 0.002993 0.000256 -0.004380 -0.012072 -0.002093 0.003679 1Cu 2pz 0.011377 -0.008602 -0.003307 0.021774 -0.044286 0.022428 1Cu 2px -0.036388 0.000503 -0.001916 -0.005598 -0.012947 0.009529 1Cu 2py -0.010644 -0.001192 0.016372 0.047414 0.005051 -0.014048 1Cu 3pz -0.012061 0.008821 0.006945 -0.017141 0.091255 -0.053176 1Cu 3px 0.047960 0.000582 -0.023766 0.016265 0.026375 -0.020695 1Cu 3py 0.013562 0.004258 -0.028380 -0.096230 0.015853 0.025453 1Cu 1dz2 0.001331 -0.051635 -0.011494 -0.007336 -0.000143 0.010946 1Cu 1dxz -0.005317 -0.023693 -0.005744 -0.004085 -0.006855 -0.014113 1Cu 1dyz -0.003607 0.017282 0.004070 0.004440 -0.003075 0.003480 1Cu 1dx2y2 0.003862 -0.036409 0.011132 -0.004826 0.006200 -0.012622 1Cu 1dxy 0.009211 -0.012370 -0.006260 0.001723 0.013943 -0.001106 1Cu 2dz2 -0.004690 -0.025171 0.000239 -0.005019 -0.007542 0.005513 1Cu 2dxz -0.007549 -0.010073 0.001249 0.002170 0.006270 -0.002284 1Cu 2dyz -0.000309 0.002074 0.001087 0.009546 0.001246 0.010924 1Cu 2dx2y2 0.011893 -0.017887 -0.002892 0.004463 0.006999 -0.004323 1Cu 2dxy 0.004281 -0.004326 0.000562 -0.009083 0.011267 0.004268 1Cu 3dz2 0.042546 0.257383 0.016979 0.033659 0.049955 -0.097566 1Cu 3dxz 0.077671 0.103600 -0.000068 0.001736 -0.028319 0.066786 1Cu 3dyz 0.017202 -0.029737 -0.021441 -0.086678 -0.014909 -0.124263 1Cu 3dx2y2 -0.112953 0.181406 0.010158 -0.023575 -0.068522 0.053623 1Cu 3dxy -0.059551 0.054078 0.023250 0.058331 -0.109372 -0.050153 1Cu 4pz 0.073857 0.025116 -0.031009 -0.063689 -0.333901 0.130924 1Cu 4px -0.465991 -0.029675 0.569470 -0.052098 -0.101390 0.028922 1Cu 4py -0.012106 -0.040945 0.082141 0.331242 -0.120866 -0.087584 1Cu 4dz2 -0.587008 0.164028 0.612626 0.008387 -0.322154 -0.196554 1Cu 4dxz -0.716537 0.077915 0.790736 -0.313776 0.307772 -0.095295 1Cu 4dyz -0.086895 0.153816 0.035496 -0.154420 -0.187796 -1.414859 1Cu 4dx2y2 1.164069 0.086609 -1.487206 0.205249 0.160813 -0.329152 1Cu 4dxy 0.176526 0.161925 -0.370701 -0.415523 -0.244795 -0.381156 1Cu 1f0 -0.002323 0.001176 -0.000022 -0.002932 -0.002020 0.002345 1Cu 1f+1 0.001561 -0.001204 -0.000143 -0.000292 -0.000294 0.000936 1Cu 1f-1 0.000186 -0.000363 -0.000644 -0.004405 0.004990 0.000436 1Cu 1f+2 0.001977 -0.000714 0.000209 -0.002371 -0.004187 0.000618 1Cu 1f-2 0.000718 0.001555 -0.000110 -0.003671 0.000592 -0.000044 1Cu 1f+3 0.003111 0.001498 -0.000307 0.001543 0.002055 -0.000262 1Cu 1f-3 0.001367 0.000078 0.000318 0.000608 -0.000081 0.000544 2C 1s -0.007981 0.000278 -0.012361 0.001957 0.020692 -0.004247 2C 2s -0.025725 0.000907 -0.037485 0.006696 0.064441 -0.013616 2C 3s 0.095764 -0.008699 0.569342 -0.094415 -0.694741 0.113247 2C 4s 0.313270 0.011780 -1.861542 0.270563 1.670437 -0.200372 2C 5s 0.192898 -0.148291 3.549364 -0.410398 -4.191142 0.577921 2C 1pz 0.214932 -0.123047 -0.081530 0.018014 -0.143873 0.065269 2C 1px 0.148327 0.257775 0.036832 -0.023112 -0.165856 0.039107 2C 1py -0.207284 0.079433 -0.182490 0.164085 0.283362 -0.091976 2C 2pz -0.437768 0.442588 -0.003926 0.038831 0.505333 -0.224085 2C 2px -0.462993 -0.964461 -0.179315 0.121782 0.595285 -0.090329 2C 2py 0.927302 -0.294810 0.509385 -0.551166 -1.031836 0.343176 2C 3pz 0.302609 -0.145642 0.553034 -0.138028 -0.958021 0.156292 2C 3px 0.247114 0.244911 0.195268 -0.044280 -0.363657 0.225855 2C 3py -0.488895 0.059077 0.239738 0.177550 0.024025 -0.125705 2C 1dz2 0.022284 -0.001996 0.010164 -0.013481 -0.024679 0.007946 2C 1dxz 0.024401 0.003149 0.011340 -0.010150 -0.027449 0.011656 2C 1dyz -0.027187 -0.008882 -0.005576 -0.000931 0.030710 -0.006337 2C 1dx2y2 -0.006467 -0.015228 -0.000180 0.001111 0.011381 -0.005855 2C 1dxy -0.014474 0.034439 0.000063 0.004981 0.015243 -0.007234 2C 2dz2 0.105908 -0.003932 0.098263 -0.099399 -0.113722 -0.016998 2C 2dxz 0.209500 0.014825 0.159267 -0.092957 -0.256281 0.138382 2C 2dyz -0.226113 -0.083165 -0.019994 -0.007395 0.300551 -0.107145 2C 2dx2y2 -0.151408 -0.172094 -0.129334 0.103003 0.197433 -0.052482 2C 2dxy -0.156727 0.360988 -0.044560 0.102722 0.180070 -0.004084 2C 1f0 0.026982 -0.036303 -0.010534 -0.009854 -0.004711 0.004893 2C 1f+1 -0.006021 0.030238 -0.010585 0.006658 0.022180 -0.005378 2C 1f-1 0.049091 0.013103 -0.060870 0.010315 0.011054 0.010101 2C 1f+2 0.025404 0.016147 0.047426 -0.019664 -0.061491 0.011054 2C 1f-2 0.034317 -0.007525 -0.040020 0.004010 0.008782 0.010214 2C 1f+3 -0.003399 -0.021114 0.027376 -0.007908 -0.018870 0.007343 2C 1f-3 -0.025128 -0.006784 -0.047019 0.020491 0.063655 -0.011055 3C 1s -0.005592 -0.002624 -0.012446 0.019389 -0.002065 -0.005654 3C 2s -0.018071 -0.008179 -0.038030 0.060508 -0.006903 -0.017564 3C 3s 0.015633 0.079806 0.568147 -0.644682 0.078067 0.157319 3C 4s 0.479965 -0.147102 -1.815352 1.519504 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0.090451 0.252504 0.036195 -0.082295 0.044752 0.053012 3C 2dxz 0.025681 -0.275681 0.130579 -0.143807 0.078254 -0.030792 3C 2dyz 0.184181 -0.040628 0.106430 -0.358969 0.058293 0.057839 3C 2dx2y2 -0.205651 -0.146808 -0.220288 0.290062 -0.173412 -0.073172 3C 2dxy 0.027578 -0.047836 -0.033406 -0.037460 0.001361 0.087521 3C 1f0 -0.037610 -0.024983 0.012532 0.021510 -0.005746 -0.006826 3C 1f+1 -0.010174 0.013445 -0.055324 0.060271 -0.021434 -0.013623 3C 1f-1 0.031128 0.012852 0.006115 -0.025617 0.012325 0.006455 3C 1f+2 -0.043847 0.002934 0.055918 -0.013322 0.002376 -0.008315 3C 1f-2 0.002479 -0.007395 0.046539 -0.044085 0.015599 0.006916 3C 1f+3 0.014560 -0.045268 -0.047295 0.029858 -0.006214 -0.002035 3C 1f-3 -0.000968 -0.013052 0.007186 -0.017382 0.001619 -0.000527 4C 1s -0.025120 0.000698 0.025617 -0.002337 -0.006970 -0.003537 4C 2s -0.079186 0.001709 0.084037 -0.006294 -0.026094 -0.011129 4C 3s 1.048306 0.025463 -1.311731 0.022881 0.530809 0.232200 4C 4s -3.325391 -0.263756 4.488506 0.450151 -2.167631 -1.004873 4C 5s -0.004835 -0.097240 -2.056504 0.333496 1.961360 -0.694428 4C 1pz 0.016698 -0.003981 0.068452 0.062416 0.002197 -0.053129 4C 1px -0.004575 -0.033655 -0.008260 0.065984 0.029588 -0.053570 4C 1py 0.135846 0.010028 0.012546 -0.203517 -0.221494 0.114705 4C 2pz -0.323989 0.008051 0.341777 -0.130245 -0.125605 -0.259415 4C 2px -0.207020 0.002568 0.529712 -0.035244 -0.005074 0.409330 4C 2py -0.647739 -0.037873 0.371747 0.389180 0.419753 -0.294930 4C 3pz 0.216131 -0.298138 1.333751 -0.053640 -2.039733 0.320434 4C 3px -0.070436 0.303859 0.313710 -0.240105 -0.465464 -0.581741 4C 3py 0.320628 -0.055528 0.729964 -0.067078 -1.397117 0.041921 4C 1dz2 -0.022693 0.006246 -0.012651 -0.005823 0.023163 0.003801 4C 1dxz -0.005626 -0.003046 -0.017045 -0.007312 0.022733 0.001495 4C 1dyz 0.009419 -0.002227 0.010357 -0.010456 -0.012952 0.004464 4C 1dx2y2 -0.018648 -0.005756 0.000586 0.015600 -0.008587 -0.001627 4C 1dxy -0.008877 0.003032 0.011786 0.003394 -0.011997 -0.005185 4C 2dz2 -0.044183 0.030462 -0.235146 0.003528 0.136810 -0.107294 4C 2dxz 0.005962 -0.026244 -0.161622 0.131446 0.244843 0.307397 4C 2dyz -0.074245 0.077350 0.156956 0.000353 -0.101918 0.008399 4C 2dx2y2 -0.209077 0.103143 0.396511 -0.038691 -0.230732 -0.076822 4C 2dxy -0.169028 -0.320908 0.342347 -0.017369 -0.104057 0.116529 4C 1f0 0.029601 0.005981 -0.015598 -0.004185 0.000863 0.011767 4C 1f+1 0.053813 -0.002330 -0.051775 -0.008237 0.011058 0.016621 4C 1f-1 -0.002209 -0.005183 -0.006991 -0.020116 0.024011 -0.006823 4C 1f+2 -0.021451 -0.006079 0.039831 0.003904 -0.029263 -0.020958 4C 1f-2 -0.009338 0.017333 0.005965 -0.000101 0.011576 -0.001301 4C 1f+3 0.000596 0.019983 0.004189 -0.007191 -0.007623 -0.007153 4C 1f-3 0.033179 0.008260 -0.061978 0.005912 0.021997 0.002791 5C 1s -0.024391 0.000007 0.024863 -0.004716 0.000137 -0.001680 5C 2s -0.077238 0.000510 0.081738 -0.018824 -0.000823 -0.004443 5C 3s 1.058903 -0.042053 -1.311732 0.460269 0.138730 0.093755 5C 4s -3.413053 0.206055 4.541710 -2.006232 -1.109702 -0.297153 5C 5s 0.047898 -0.094599 -2.100509 1.725558 -0.540010 -0.745709 5C 1pz 0.075670 0.030206 0.012499 -0.239858 0.219013 -0.033437 5C 1px 0.003515 0.035566 0.051091 -0.058441 0.039514 0.017962 5C 1py -0.031345 0.001120 -0.054162 -0.026536 0.093278 -0.019364 5C 2pz -0.547760 -0.055355 0.392812 0.469029 -0.470269 0.072678 5C 2px 0.089778 0.002740 -0.292180 -0.064707 -0.145264 -0.511394 5C 2py 0.436156 -0.043455 -0.582976 0.131545 -0.018654 0.086441 5C 3pz -0.060456 0.266359 0.740208 -1.158559 -0.028916 -0.037399 5C 3px 0.203494 -0.114712 0.220919 -0.701311 0.282615 0.728353 5C 3py 0.255448 -0.370748 -1.515045 1.899393 -0.054444 -0.160308 5C 1dz2 0.026109 0.004174 0.000132 -0.002418 0.008312 0.003486 5C 1dxz 0.008486 -0.005366 0.000620 0.007140 0.010684 0.003512 5C 1dyz -0.003495 -0.002148 -0.015538 0.016737 -0.005441 -0.004703 5C 1dx2y2 0.011098 0.004021 0.019420 -0.028701 -0.013389 0.010919 5C 1dxy 0.000063 -0.006698 0.003731 -0.006260 -0.010748 0.001153 5C 2dz2 0.208902 -0.193502 -0.236128 0.123636 0.052816 0.139501 5C 2dxz 0.169115 0.226290 -0.288679 0.124350 -0.018025 -0.049008 5C 2dyz 0.167136 0.044846 -0.301845 0.116465 -0.028845 -0.105027 5C 2dx2y2 -0.077680 0.166977 0.401112 -0.351961 -0.044974 -0.186040 5C 2dxy -0.052196 0.052357 0.147864 0.034755 0.057275 0.226890 5C 1f0 0.026692 0.013108 -0.035934 -0.003293 -0.009941 0.003662 5C 1f+1 0.016467 -0.016762 -0.036989 0.022415 0.000093 0.013010 5C 1f-1 0.009341 -0.010178 0.003360 -0.009241 -0.001348 0.002347 5C 1f+2 0.005057 -0.012091 0.008021 -0.020556 -0.005638 0.011208 5C 1f-2 -0.031491 0.013330 0.052678 -0.021256 -0.014679 0.009919 5C 1f+3 0.030544 0.004588 -0.036250 0.026231 0.018130 0.011505 5C 1f-3 -0.053420 -0.002480 0.047087 -0.005717 -0.016981 -0.008791 6C 1s -0.024300 -0.000958 0.024575 0.004591 -0.002301 0.001747 6C 2s -0.076922 -0.003496 0.080861 0.018440 -0.006260 0.004674 6C 3s 1.052511 0.075183 -1.306898 -0.455103 -0.025761 -0.096357 6C 4s -3.389454 -0.296793 4.566039 1.989807 0.720418 0.292065 6C 5s 0.049105 0.325928 -2.053954 -1.696205 0.691425 0.713527 6C 1pz -0.076343 0.026783 0.000139 -0.240639 0.219344 -0.037887 6C 1px -0.006859 0.036382 -0.045829 -0.058891 0.043718 0.017327 6C 1py 0.031698 0.006030 0.058425 -0.026528 0.089603 -0.021915 6C 2pz 0.544185 -0.031201 -0.407562 0.471356 -0.428419 0.084790 6C 2px -0.095344 -0.028562 0.278694 -0.054319 -0.184349 -0.517459 6C 2py -0.424713 -0.067557 0.564937 0.126692 -0.074439 0.088756 6C 3pz 0.066432 0.077915 -0.749544 -1.176644 0.050902 -0.060364 6C 3px -0.177086 -0.255280 -0.212134 -0.717123 0.292624 0.707248 6C 3py -0.263956 -0.076364 1.513586 1.924671 -0.198820 -0.134562 6C 1dz2 0.026319 -0.003534 -0.000730 0.002637 -0.008035 -0.003064 6C 1dxz 0.008528 0.005603 0.000233 -0.007312 -0.010669 -0.003259 6C 1dyz -0.003680 0.001360 -0.014939 -0.016919 0.006786 0.004242 6C 1dx2y2 0.011277 -0.003847 0.019916 0.028507 0.011932 -0.010708 6C 1dxy 0.000022 0.006335 0.004782 0.006252 0.010413 -0.001214 6C 2dz2 0.201634 0.182605 -0.231749 -0.122574 -0.033606 -0.140342 6C 2dxz 0.173184 -0.237528 -0.288828 -0.124016 0.049271 0.047282 6C 2dyz 0.172554 -0.042256 -0.303486 -0.121239 0.057698 0.102301 6C 2dx2y2 -0.061315 -0.135363 0.387530 0.347004 0.012926 0.193117 6C 2dxy -0.054986 -0.048876 0.138616 -0.025112 -0.078097 -0.224687 6C 1f0 -0.027442 0.011800 0.034807 -0.003513 -0.013203 0.003581 6C 1f+1 -0.014582 -0.016564 0.035871 0.022429 -0.002721 0.013401 6C 1f-1 -0.008477 -0.010699 -0.003814 -0.009203 -0.001235 0.001976 6C 1f+2 -0.004017 -0.012327 -0.009094 -0.020834 -0.004815 0.011072 6C 1f-2 0.030375 0.014729 -0.052759 -0.021278 -0.009849 0.010084 6C 1f+3 -0.031602 0.004288 0.037429 0.025561 0.015365 0.011951 6C 1f-3 0.052971 -0.000718 -0.047810 -0.005647 -0.012666 -0.008419 7C 1s -0.025000 -0.003060 0.025784 0.002188 0.004891 0.003734 7C 2s -0.078857 -0.009443 0.084850 0.005772 0.019276 0.011723 7C 3s 1.050634 0.104274 -1.340747 -0.012711 -0.425379 -0.236328 7C 4s -3.348398 -0.194731 4.621701 -0.492309 1.807073 1.007660 7C 5s 0.011254 0.040256 -2.194869 -0.332036 -1.783984 0.739458 7C 1pz -0.015729 0.006474 -0.070819 0.064990 0.007381 -0.052905 7C 1px 0.004537 -0.030219 0.010455 0.062812 0.026172 -0.054115 7C 1py -0.134073 0.006474 -0.025926 -0.203116 -0.219575 0.119307 7C 2pz 0.317259 0.045487 -0.343120 -0.149068 -0.113432 -0.256379 7C 2px 0.213762 0.013858 -0.520349 0.016077 0.067410 0.406757 7C 2py 0.642965 0.010109 -0.340454 0.397806 0.449531 -0.301833 7C 3pz -0.191985 0.124937 -1.493052 -0.012408 -1.957920 0.361663 7C 3px 0.079490 0.386153 -0.376802 -0.218131 -0.433195 -0.586309 7C 3py -0.300791 0.211820 -0.847733 -0.033933 -1.347377 0.071334 7C 1dz2 -0.022066 -0.006709 -0.014396 0.006211 -0.022167 -0.003538 7C 1dxz -0.005819 0.003810 -0.018809 0.007035 -0.021782 -0.001085 7C 1dyz 0.009119 0.001211 0.011333 0.010156 0.012037 -0.004175 7C 1dx2y2 -0.019024 0.004603 0.000916 -0.015879 0.008219 0.001838 7C 1dxy -0.008800 -0.004402 0.012587 -0.003299 0.011239 0.004949 7C 2dz2 -0.036468 -0.003084 -0.234304 0.008925 -0.111063 0.109722 7C 2dxz -0.000655 0.071633 -0.197323 -0.148009 -0.251083 -0.300956 7C 2dyz -0.076972 -0.089135 0.163758 -0.003076 0.086493 -0.006432 7C 2dx2y2 -0.206665 -0.174529 0.402629 0.034839 0.202021 0.074635 7C 2dxy -0.185391 0.282106 0.352612 0.000191 0.067053 -0.114252 7C 1f0 -0.028333 0.003499 0.016272 -0.003951 0.000211 0.011721 7C 1f+1 -0.055114 -0.008162 0.051629 -0.008728 0.006410 0.017040 7C 1f-1 0.001078 -0.005970 0.008730 -0.020568 0.023122 -0.006876 7C 1f+2 0.021144 -0.001641 -0.042619 0.003385 -0.027033 -0.020729 7C 1f-2 0.008943 0.017373 -0.004638 -0.000081 0.011681 -0.001211 7C 1f+3 -0.000201 0.020889 -0.004320 -0.008071 -0.008156 -0.006929 7C 1f-3 -0.033494 0.002858 0.063622 0.004627 0.016545 0.002879 8C 1s -0.005697 0.002411 -0.012294 -0.019428 0.002996 0.005331 8C 2s -0.018373 0.007447 -0.037595 -0.060655 0.009754 0.016557 8C 3s 0.018657 -0.081330 0.562599 0.645681 -0.122029 -0.146687 8C 4s 0.475821 0.197232 -1.802526 -1.519351 0.341343 0.291834 8C 5s -0.371216 -0.279610 3.563708 3.846165 -0.748325 -0.785796 8C 1pz 0.119069 0.084220 0.208120 0.281621 -0.181481 -0.042020 8C 1px 0.095831 -0.271185 0.060183 0.094289 -0.060328 0.001539 8C 1py 0.216235 -0.037556 -0.028324 0.200245 -0.012372 -0.065153 8C 2pz -0.602071 -0.306076 -0.610034 -1.030901 0.618316 0.176886 8C 2px -0.440754 1.009335 -0.150372 -0.366670 0.163960 -0.027902 8C 2py -0.445568 0.145640 -0.163773 -0.695870 0.142918 0.169444 8C 3pz 0.367925 0.092808 -0.152088 0.092967 -0.186621 0.017052 8C 3px 0.263281 -0.260861 -0.215700 -0.096459 -0.061215 -0.119178 8C 3py 0.198171 -0.100705 0.611707 0.957131 -0.253690 -0.223106 8C 1dz2 -0.000616 -0.020558 -0.003232 -0.002375 0.005380 -0.001138 8C 1dxz -0.001105 0.028906 0.001278 0.006203 -0.006353 -0.001718 8C 1dyz 0.027181 0.003680 0.006538 0.034466 -0.005911 -0.009166 8C 1dx2y2 -0.025260 0.014598 -0.016128 -0.036278 0.017325 0.010623 8C 1dxy -0.001480 0.002797 0.004196 0.001707 0.005976 -0.003779 8C 2dz2 0.099860 -0.244026 0.026257 0.086440 -0.048064 -0.050090 8C 2dxz 0.015126 0.278675 0.131254 0.137242 -0.086902 0.032048 8C 2dyz 0.178269 0.049633 0.111476 0.361407 -0.065880 -0.055242 8C 2dx2y2 -0.212330 0.141737 -0.199669 -0.289516 0.190480 0.066315 8C 2dxy 0.018212 0.049952 -0.030668 0.033237 0.003554 -0.087199 8C 1f0 0.038142 -0.023185 -0.012524 0.022437 -0.004957 -0.006396 8C 1f+1 0.010165 0.013693 0.053356 0.059636 -0.025697 -0.012606 8C 1f-1 -0.032041 0.011976 -0.004758 -0.025948 0.012607 0.006092 8C 1f+2 0.043121 0.005287 -0.055605 -0.013796 0.007191 -0.008469 8C 1f-2 -0.001714 -0.007316 -0.046112 -0.043825 0.019380 0.006370 8C 1f+3 -0.012663 -0.045497 0.044318 0.029872 -0.009912 -0.001274 8C 1f-3 0.001369 -0.014296 -0.007790 -0.017502 0.002409 -0.000485 9C 1s -0.007585 0.000764 -0.013960 -0.001684 -0.019633 0.004705 9C 2s -0.024425 0.002319 -0.042506 -0.005834 -0.061181 0.014964 9C 3s 0.082352 -0.038765 0.622962 0.083814 0.645881 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34O 2py -0.019706 -0.012753 0.111502 0.113812 0.023774 0.015537 34O 3pz -0.040243 -0.205583 0.182053 0.098826 0.130387 -0.007487 34O 3px 0.295791 -0.108882 -0.300186 -0.478412 -0.333932 0.141379 34O 3py -0.056186 -0.005164 -0.200894 -0.265629 -0.014117 -0.113178 34O 1dz2 -0.000778 0.000936 -0.000861 -0.002002 -0.001426 -0.001601 34O 1dxz 0.001053 0.002028 -0.000808 0.002880 -0.002383 0.000708 34O 1dyz 0.000372 -0.000834 -0.001269 -0.001277 0.000819 -0.000251 34O 1dx2y2 0.000252 0.000277 -0.001200 0.002856 0.002232 0.001633 34O 1dxy -0.003319 0.000319 -0.001756 -0.003300 -0.001851 -0.000258 34O 2dz2 -0.120513 0.229284 -0.027736 -0.077459 0.096826 0.096901 34O 2dxz -0.044759 -0.116857 -0.066080 -0.031843 0.040999 0.010766 34O 2dyz 0.082064 -0.049715 -0.027203 -0.066516 -0.074789 0.041795 34O 2dx2y2 -0.013284 0.076738 -0.156638 -0.144808 0.021776 -0.057897 34O 2dxy -0.067771 -0.146749 -0.002937 -0.050479 -0.036300 0.077611 34O 1f0 0.000258 0.000135 0.001156 0.000990 -0.003486 -0.000830 34O 1f+1 -0.005585 0.004119 0.007439 0.005218 0.000115 0.003251 34O 1f-1 0.000669 -0.002889 -0.001328 -0.000862 0.000527 -0.000297 34O 1f+2 -0.001481 0.000888 0.000107 -0.001130 0.003502 0.000651 34O 1f-2 0.002857 -0.002315 -0.002678 0.001273 0.001357 -0.001101 34O 1f+3 -0.008004 -0.003092 0.007334 0.002567 0.001673 0.004209 34O 1f-3 0.006192 0.002870 -0.005118 -0.000064 -0.000611 -0.001382 35O 1s 0.003704 0.002029 -0.000512 0.001470 0.003513 -0.000574 35O 2s 0.011719 0.005281 -0.004253 0.003177 0.010126 -0.001839 35O 3s -0.084575 -0.010459 0.094130 0.001817 -0.027829 0.007660 35O 4s 0.147997 -0.080495 -0.349762 -0.127174 -0.055097 0.039164 35O 5s 1.652275 0.231551 -2.411822 0.628382 -0.628545 0.088876 35O 1pz -0.024562 0.002494 0.001555 -0.022453 -0.036227 -0.005020 35O 1px -0.009081 -0.021778 -0.018089 -0.009850 0.002310 0.020761 35O 1py -0.033207 0.028731 -0.008195 -0.004479 -0.003461 0.008550 35O 2pz -0.010773 0.002150 -0.091994 0.027433 -0.091567 0.015097 35O 2px 0.261462 -0.028990 -0.415084 0.045142 -0.076865 0.090302 35O 2py 0.109291 -0.004316 -0.197691 0.018815 -0.081346 0.048295 35O 3pz 0.192801 0.033621 0.157088 -0.152190 0.286843 -0.395123 35O 3px 0.658161 0.046503 -0.853842 0.322064 -0.391250 -0.522900 35O 3py 0.300263 0.298240 -0.309947 0.007778 -0.129689 -0.331150 35O 1dz2 0.001215 0.000051 0.000312 0.002017 -0.000455 -0.000348 35O 1dxz 0.002031 0.000394 0.003459 -0.000302 0.002344 0.001430 35O 1dyz 0.001241 -0.001076 0.002947 0.000632 0.002518 0.000303 35O 1dx2y2 -0.001995 0.003118 0.002517 -0.003278 -0.000808 0.001138 35O 1dxy 0.000419 -0.001140 0.002128 -0.000375 0.003296 -0.000479 35O 2dz2 0.040999 0.148244 0.207223 0.090762 0.174395 -0.030399 35O 2dxz 0.110286 -0.053065 -0.013689 0.007160 0.048925 -0.007755 35O 2dyz -0.053944 -0.134456 0.011147 -0.139433 0.081997 -0.008808 35O 2dx2y2 0.151060 -0.040818 -0.038238 0.058622 0.069840 -0.003686 35O 2dxy 0.085183 0.188891 -0.152252 0.037603 0.042447 -0.013971 35O 1f0 -0.003486 0.002875 0.002275 0.000158 -0.001021 0.000769 35O 1f+1 -0.010123 0.002438 0.010090 -0.000511 -0.000914 0.001475 35O 1f-1 -0.003778 0.001113 0.004296 0.000499 0.000215 -0.000145 35O 1f+2 0.003552 0.003941 -0.003689 -0.001823 0.000913 -0.001309 35O 1f-2 0.000917 -0.001200 -0.000593 0.000646 -0.000443 0.000285 35O 1f+3 -0.004566 -0.000870 0.001673 -0.004635 -0.002117 0.000578 35O 1f-3 -0.009715 -0.004022 0.013709 -0.000881 0.003085 -0.001147 330 331 332 333 334 335 1.66444 1.66522 1.72307 1.75002 1.76123 1.77678 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.002041 0.000196 -0.012736 -0.000248 -0.008139 -0.000914 0Cu 2s 0.007545 -0.000675 0.023654 0.000285 0.021711 0.001380 0Cu 3s -0.014723 0.001489 -0.132073 -0.002877 -0.073745 -0.009999 0Cu 4s -0.051485 0.003867 -0.044812 0.000839 -0.141416 0.002031 0Cu 5s 0.509685 0.021187 1.059631 0.077734 1.998991 0.033613 0Cu 6s 0.124360 -0.035803 -0.547726 -0.050771 -0.342167 -0.057165 0Cu 1pz -0.008589 0.006749 0.004444 -0.013022 0.006939 0.011655 0Cu 1px 0.026457 -0.002197 -0.018337 -0.005461 -0.022750 0.000312 0Cu 1py 0.000005 -0.000533 -0.008765 0.002834 -0.006154 0.001541 0Cu 2pz 0.028576 -0.025677 -0.014706 0.051882 -0.023400 -0.048456 0Cu 2px -0.087558 0.006045 0.064194 0.021600 0.076531 -0.003353 0Cu 2py 0.002213 0.001892 0.032858 -0.012594 0.020602 -0.006347 0Cu 3pz -0.018292 0.048010 0.004307 -0.121473 0.013305 0.125642 0Cu 3px 0.047632 0.009437 -0.058432 -0.048870 -0.041448 0.026838 0Cu 3py -0.024514 -0.002703 -0.053550 0.043191 -0.009791 0.015640 0Cu 1dz2 0.023614 -0.003362 0.040407 -0.007865 -0.011953 0.008815 0Cu 1dxz 0.025236 -0.019994 0.060482 0.012801 -0.016486 -0.001266 0Cu 1dyz -0.002181 -0.011058 0.008806 -0.003001 -0.004063 -0.019565 0Cu 1dx2y2 -0.038811 -0.003582 -0.090117 0.004937 0.026250 -0.012861 0Cu 1dxy -0.004983 -0.004981 -0.026927 -0.003187 0.010413 -0.012444 0Cu 2dz2 0.012756 -0.005524 0.014866 -0.008090 -0.018968 0.004146 0Cu 2dxz 0.019738 -0.001268 0.024782 0.012893 -0.026530 -0.007831 0Cu 2dyz 0.001720 0.000112 0.003036 -0.000386 -0.005197 -0.014842 0Cu 2dx2y2 -0.025539 0.003126 -0.035963 0.006378 0.039359 -0.007822 0Cu 2dxy -0.009596 0.001202 -0.011797 -0.007226 0.016230 -0.006797 0Cu 3dz2 -0.121408 0.030223 -0.194397 0.109802 0.186479 0.005959 0Cu 3dxz -0.162295 0.064007 -0.306514 -0.171130 0.254051 0.040547 0Cu 3dyz 0.003533 0.055607 -0.031355 -0.001361 0.050273 0.290304 0Cu 3dx2y2 0.217234 0.004384 0.448181 -0.082714 -0.379351 0.109999 0Cu 3dxy 0.043964 0.015955 0.150813 0.075472 -0.165606 0.132253 0Cu 4pz -0.022034 -0.116698 0.170269 0.786926 0.181201 -0.827451 0Cu 4px 0.359554 -0.131466 -0.229090 0.293125 -0.640362 -0.292896 0Cu 4py 0.179291 0.033212 0.145483 -0.415005 -0.192232 -0.069811 0Cu 4dz2 0.277862 -0.289506 -0.093563 -0.013191 0.467746 0.288429 0Cu 4dxz 0.275597 -0.029084 -0.206762 -0.216410 0.709651 -0.195648 0Cu 4dyz -0.063836 -1.554598 -0.001242 -0.937455 0.105743 1.020187 0Cu 4dx2y2 -0.194027 -0.210530 0.484408 -0.259015 -1.198813 0.230079 0Cu 4dxy -0.207610 -0.490419 0.214743 -0.256181 -0.497184 0.445739 0Cu 1f0 -0.004339 -0.000817 -0.003455 0.003626 -0.001652 -0.000366 0Cu 1f+1 0.002510 -0.000851 0.001096 -0.002244 0.001806 0.007147 0Cu 1f-1 -0.001098 0.000346 -0.001564 -0.003759 0.000605 0.004628 0Cu 1f+2 0.004907 -0.001468 0.003720 0.008723 0.002398 -0.009299 0Cu 1f-2 0.001002 0.000391 -0.000686 0.003621 0.001777 0.002580 0Cu 1f+3 0.005424 -0.000724 0.004087 -0.005330 0.002777 0.004092 0Cu 1f-3 0.002875 -0.001191 0.000647 0.000445 0.002350 -0.001153 1Cu 1s -0.001910 0.000083 0.012586 -0.000039 0.008034 0.000971 1Cu 2s 0.007248 -0.000383 -0.023419 -0.000010 -0.021934 -0.001496 1Cu 3s -0.013464 0.000462 0.130425 -0.000559 0.071916 0.010572 1Cu 4s -0.051006 0.002480 0.044879 0.000153 0.144134 -0.001479 1Cu 5s 0.508556 0.038357 -1.042613 0.072274 -1.996429 -0.046276 1Cu 6s 0.131534 -0.044901 0.543130 -0.049126 0.335160 0.046704 1Cu 1pz 0.008611 -0.006674 0.004071 0.012997 0.007048 0.011017 1Cu 1px -0.026183 0.002253 -0.018206 0.004850 -0.022853 0.000236 1Cu 1py 0.000029 0.000439 -0.008516 -0.002751 -0.006150 0.001203 1Cu 2pz -0.028727 0.025270 -0.013271 -0.051509 -0.023822 -0.045763 1Cu 2px 0.086506 -0.006309 0.063827 -0.019360 0.076794 -0.003116 1Cu 2py -0.002281 -0.001529 0.031848 0.012340 0.020599 -0.004673 1Cu 3pz 0.019228 -0.046320 0.001418 0.118216 0.014356 0.118137 1Cu 3px -0.045854 -0.008622 -0.059253 0.045694 -0.041140 0.026678 1Cu 3py 0.024124 0.001991 -0.051144 -0.043256 -0.010139 0.008447 1Cu 1dz2 0.023277 -0.003102 -0.040811 -0.009283 0.012012 -0.007158 1Cu 1dxz 0.025149 -0.019296 -0.061660 0.011270 0.016762 0.001304 1Cu 1dyz -0.002621 -0.012127 -0.009004 -0.003592 0.003925 0.019754 1Cu 1dx2y2 -0.037702 -0.003759 0.090877 0.007203 -0.026236 0.013470 1Cu 1dxy -0.004815 -0.005033 0.027222 -0.002522 -0.010382 0.012980 1Cu 2dz2 0.012673 -0.005915 -0.015250 -0.008770 0.019462 -0.002977 1Cu 2dxz 0.019834 -0.001253 -0.026093 0.012247 0.027643 0.007524 1Cu 2dyz 0.001192 -0.001452 -0.003100 -0.001037 0.005281 0.016332 1Cu 2dx2y2 -0.025435 0.002974 0.037105 0.007353 -0.040563 0.008120 1Cu 2dxy -0.009637 0.000655 0.012516 -0.007166 -0.016942 0.006043 1Cu 3dz2 -0.116584 0.031330 0.194169 0.116953 -0.186461 -0.017316 1Cu 3dxz -0.160933 0.061030 0.314683 -0.161700 -0.258177 -0.037218 1Cu 3dyz 0.009994 0.064299 0.032615 0.002414 -0.050418 -0.292291 1Cu 3dx2y2 0.210283 0.004476 -0.450145 -0.095289 0.380234 -0.112094 1Cu 3dxy 0.044161 0.018327 -0.154919 0.071608 0.167371 -0.121035 1Cu 4pz 0.013331 0.106193 0.188741 -0.755790 0.169987 -0.783794 1Cu 4px -0.360772 0.126737 -0.214105 -0.287383 -0.640693 -0.291713 1Cu 4py -0.172110 -0.029545 0.128370 0.417768 -0.184618 0.003808 1Cu 4dz2 0.284810 -0.279340 0.087140 0.008650 -0.462364 -0.299714 1Cu 4dxz 0.279780 -0.018134 0.218125 -0.197738 -0.712365 0.210463 1Cu 4dyz 0.001067 -1.536109 -0.011646 -0.924695 -0.098171 -1.027212 1Cu 4dx2y2 -0.177130 -0.208293 -0.490694 -0.289508 1.196006 -0.224430 1Cu 4dxy -0.191383 -0.494777 -0.220064 -0.260512 0.499388 -0.423622 1Cu 1f0 0.004227 0.000751 -0.003341 -0.003589 -0.001641 -0.000461 1Cu 1f+1 -0.002490 0.000859 0.001059 0.002096 0.001757 0.006975 1Cu 1f-1 0.001087 -0.000370 -0.001541 0.003527 0.000621 0.003759 1Cu 1f+2 -0.004843 0.001307 0.003965 -0.008255 0.002253 -0.008887 1Cu 1f-2 -0.001026 -0.000387 -0.000504 -0.003461 0.001625 0.002062 1Cu 1f+3 -0.005328 0.000709 0.003960 0.005158 0.002766 0.003968 1Cu 1f-3 -0.002890 0.001156 0.000726 -0.000425 0.002307 -0.001142 2C 1s -0.000699 0.004671 -0.003476 0.000908 0.001736 0.007707 2C 2s -0.001249 0.013250 -0.011404 0.001447 0.006390 0.026233 2C 3s 0.090482 -0.100291 0.139886 0.008069 -0.086575 -0.365496 2C 4s -0.400512 0.074393 -0.413185 -0.112212 0.256230 1.248526 2C 5s 1.463281 -0.795338 0.545883 -0.515843 -0.009922 -0.681324 2C 1pz -0.043462 -0.010391 -0.002633 0.001648 -0.017197 -0.017309 2C 1px 0.013727 -0.112725 -0.006319 0.066671 0.009946 0.023585 2C 1py -0.144646 0.189366 -0.001887 0.078644 -0.014399 -0.058474 2C 2pz 0.057519 -0.185397 -0.052538 -0.099088 0.052576 0.316356 2C 2px -0.100997 0.356275 -0.016064 -0.314758 0.191493 0.015273 2C 2py 0.466479 -0.834370 -0.051239 -0.395533 0.132317 0.455094 2C 3pz 0.292146 -0.179170 0.075595 -0.131389 -0.038268 -0.021668 2C 3px 0.056969 -0.227467 0.009866 0.009717 0.159862 0.187961 2C 3py 0.082270 0.302999 0.038877 0.058143 0.021600 -0.126123 2C 1dz2 0.006806 -0.011670 -0.008123 0.002384 0.004077 0.007258 2C 1dxz 0.005153 -0.005379 0.019074 -0.010658 -0.009218 0.002334 2C 1dyz -0.002743 0.014786 0.001235 0.001737 0.000175 -0.016550 2C 1dx2y2 -0.004155 0.005492 0.000882 -0.009885 0.001888 0.004911 2C 1dxy -0.005387 0.007868 0.013630 0.011131 -0.012509 -0.008481 2C 2dz2 0.112271 -0.215622 -0.001511 -0.074372 -0.029550 0.111789 2C 2dxz 0.102917 -0.223746 -0.046098 -0.096652 0.140264 0.128419 2C 2dyz 0.017369 -0.027135 -0.035785 -0.134109 0.055106 0.196110 2C 2dx2y2 -0.105786 0.196384 0.032405 0.013416 -0.013924 -0.128754 2C 2dxy -0.068827 0.017629 -0.050106 0.068818 0.096952 0.059231 2C 1f0 0.000397 -0.001126 -0.004011 -0.013757 0.002237 0.015739 2C 1f+1 -0.013477 0.008172 0.001232 0.012413 -0.000293 -0.002370 2C 1f-1 -0.019240 -0.009502 -0.008174 0.014364 0.003626 0.023733 2C 1f+2 0.026581 -0.025108 0.004937 -0.002271 0.002874 0.009381 2C 1f-2 -0.017038 0.003625 -0.001719 -0.012306 0.001376 0.015347 2C 1f+3 0.009973 -0.009106 0.007438 -0.026676 0.007105 -0.001214 2C 1f-3 -0.028404 0.030670 0.000266 0.005478 0.005643 -0.006037 3C 1s -0.004237 -0.003382 0.003137 -0.001804 -0.001156 0.003349 3C 2s -0.012338 -0.009756 0.010609 -0.004502 -0.004623 0.010636 3C 3s 0.205426 0.053192 -0.126177 0.035138 0.071671 -0.165412 3C 4s -0.661336 0.051920 0.353916 -0.036717 -0.226138 0.629975 3C 5s 2.059169 0.204767 -0.297969 0.567434 -0.104727 -0.732470 3C 1pz -0.152098 -0.131548 -0.005828 -0.038981 0.016908 -0.020202 3C 1px -0.114895 -0.076005 0.007054 -0.032590 0.009896 -0.020277 3C 1py 0.023637 -0.059198 0.012020 0.025458 -0.011307 -0.070418 3C 2pz 0.530882 0.597853 0.075947 0.222689 -0.172082 0.212063 3C 2px 0.397099 0.354713 -0.049081 0.087556 0.163498 0.054470 3C 2py 0.023871 -0.007127 -0.104175 -0.185662 0.151448 0.048117 3C 3pz 0.024245 -0.296083 -0.041701 -0.052290 -0.027509 -0.034217 3C 3px 0.003982 -0.150670 -0.006974 0.034112 0.140488 -0.229061 3C 3py -0.434794 -0.127605 0.004261 -0.102198 0.064782 0.058727 3C 1dz2 -0.004441 -0.001384 -0.009263 0.003146 0.006650 0.003858 3C 1dxz 0.000380 0.002330 0.006735 -0.009005 -0.008160 0.007879 3C 1dyz 0.011234 0.013510 0.010737 0.000143 -0.007197 0.012882 3C 1dx2y2 -0.016244 -0.007456 0.011952 -0.009175 -0.006441 0.006800 3C 1dxy -0.006113 -0.001529 -0.017043 0.009459 0.006671 -0.004103 3C 2dz2 0.059828 0.013734 0.010786 0.014311 -0.021179 0.073356 3C 2dxz 0.066969 0.091247 -0.010194 0.006602 0.028502 0.000593 3C 2dyz 0.036456 0.010352 -0.066748 -0.082565 0.101008 -0.051675 3C 2dx2y2 -0.234401 -0.245167 -0.057567 -0.127900 0.117788 -0.116557 3C 2dxy -0.063495 -0.080904 0.014836 -0.019722 -0.088703 0.026609 3C 1f0 -0.005417 -0.015916 -0.002726 0.002160 -0.005685 -0.015680 3C 1f+1 -0.036561 -0.020120 0.002687 -0.012391 0.007173 0.001429 3C 1f-1 0.011749 0.007895 0.002931 -0.004679 0.000571 0.006469 3C 1f+2 0.026540 -0.004856 0.001235 -0.005134 0.006550 -0.023789 3C 1f-2 0.024485 0.006936 0.000155 0.009533 0.003163 -0.005797 3C 1f+3 -0.031068 -0.003320 0.007179 -0.019425 -0.001949 0.009940 3C 1f-3 0.007933 0.004431 0.000392 -0.012059 0.002240 0.007792 4C 1s 0.016972 -0.000735 0.004092 -0.003227 -0.001312 -0.007639 4C 2s 0.055112 -0.001660 0.012546 -0.009801 -0.004262 -0.023329 4C 3s -0.702171 0.023314 -0.138254 0.039646 0.091370 0.252363 4C 4s 1.889716 0.266282 0.409575 0.239339 -0.405372 -0.831226 4C 5s -1.026395 1.818859 -0.205985 0.812791 -0.076178 0.306873 4C 1pz -0.021628 0.065629 0.081196 -0.031533 0.040394 -0.056461 4C 1px 0.038171 -0.008469 -0.216944 0.152172 -0.151204 -0.059152 4C 1py -0.037124 -0.087084 -0.029665 0.009997 -0.047688 -0.049188 4C 2pz 0.506841 -0.634468 -0.560391 0.334013 -0.448832 0.638300 4C 2px -0.401057 0.505778 1.388359 -1.699930 1.704458 0.196043 4C 2py 0.177834 0.072073 0.193940 -0.392900 0.416634 0.370166 4C 3pz 0.745631 0.459744 0.024037 0.103088 0.298451 0.309892 4C 3px 0.132101 0.327542 0.547825 -0.350595 -0.886871 -0.814097 4C 3py 0.323722 0.275788 0.242970 -0.103320 -0.185862 -0.083031 4C 1dz2 -0.002963 0.004079 -0.003657 0.009329 -0.005669 -0.012438 4C 1dxz -0.004472 0.002576 0.007230 -0.005215 0.006360 -0.006265 4C 1dyz 0.011933 0.000485 0.005049 -0.002488 -0.001066 -0.005940 4C 1dx2y2 0.004677 -0.000155 0.000566 -0.006019 -0.000307 -0.006727 4C 1dxy 0.002646 -0.000247 0.010936 0.005245 0.002700 -0.013375 4C 2dz2 -0.025154 0.125762 -0.107403 0.361835 -0.497038 -0.256772 4C 2dxz -0.330827 0.275563 0.242997 -0.360868 0.810923 0.033713 4C 2dyz 0.061580 0.106555 0.009287 0.153694 -0.045960 -0.100317 4C 2dx2y2 0.227958 -0.181332 0.004586 -0.012703 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0.195180 -0.032281 0.008089 0.015275 0.133059 9C 2dxy -0.065141 0.015288 0.048604 0.070303 -0.098098 -0.059364 9C 1f0 0.000118 0.000366 -0.004695 0.013429 0.002560 0.017112 9C 1f+1 0.013367 -0.008057 0.001079 -0.011882 -0.000040 -0.002238 9C 1f-1 0.018589 0.010013 -0.008240 -0.015845 0.003815 0.024001 9C 1f+2 -0.027759 0.024999 0.005900 0.003552 0.002182 0.007747 9C 1f-2 0.016398 -0.002213 -0.002662 0.011290 0.001719 0.015916 9C 1f+3 -0.011228 0.009725 0.007286 0.027555 0.007387 -0.002027 9C 1f-3 0.027188 -0.029086 -0.000050 -0.005421 0.006080 -0.006851 10H 1s -0.042949 0.051772 -0.017346 -0.021758 0.022557 -0.010307 10H 2s 0.355869 -0.608876 0.014414 0.106737 -0.012392 0.084043 10H 3s -0.234856 0.518270 -0.104986 0.066580 -0.003993 -0.004899 10H 1pz 0.022673 -0.015908 -0.061944 0.034375 0.061570 0.083289 10H 1px -0.043709 0.092146 -0.028316 0.014527 0.034308 0.028735 10H 1py 0.032611 -0.042929 -0.008739 0.006767 0.011428 0.022534 11H 1s 0.012047 -0.054622 -0.002017 -0.016738 -0.000474 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-0.002162 -0.002776 -0.000346 -0.000516 30O 1dx2y2 0.000355 -0.000840 -0.000767 -0.000878 0.001266 -0.001391 30O 1dxy -0.001345 -0.001401 -0.003840 0.003926 -0.005802 -0.000589 30O 2dz2 -0.065398 0.028877 -0.088127 0.021219 -0.169273 0.189534 30O 2dxz -0.035791 -0.026272 -0.033514 0.129952 -0.086329 0.041613 30O 2dyz 0.000457 -0.011868 -0.088132 0.215301 -0.166897 0.060661 30O 2dx2y2 -0.038834 -0.007614 0.016479 -0.020787 0.212593 -0.116641 30O 2dxy 0.023005 0.030035 -0.006076 -0.107184 -0.004079 0.122783 30O 1f0 -0.001483 0.001159 0.009811 -0.011404 0.010663 -0.000744 30O 1f+1 -0.003133 -0.000343 0.002392 -0.001711 -0.000312 0.001531 30O 1f-1 -0.000925 -0.000356 0.001398 -0.001568 0.003239 0.000891 30O 1f+2 0.000349 -0.000200 0.001769 0.003727 0.001803 0.000804 30O 1f-2 0.003597 -0.001934 -0.008064 0.016590 -0.006869 0.001208 30O 1f+3 -0.002796 0.001281 0.002299 -0.003188 -0.002726 0.002732 30O 1f-3 0.002040 -0.001640 -0.006795 0.010334 -0.004852 -0.000712 31O 1s -0.000335 0.000938 -0.002924 -0.003570 -0.001350 0.004942 31O 2s -0.000872 0.003162 -0.009771 -0.015078 -0.009134 0.013816 31O 3s 0.016188 -0.021900 0.072335 0.162740 0.139237 -0.047792 31O 4s -0.111327 0.008197 -0.183138 -0.537970 -0.590002 -0.058269 31O 5s -0.385877 0.360549 -0.862148 -2.642055 -1.753354 0.447240 31O 1pz 0.000857 -0.002144 0.000819 -0.040468 -0.006804 0.011587 31O 1px -0.036275 0.020048 -0.045943 0.032314 0.007958 -0.003115 31O 1py 0.006749 0.006102 0.003161 0.010413 0.006731 -0.002977 31O 2pz -0.078871 0.008104 -0.107692 -0.302381 -0.270135 0.070773 31O 2px 0.075825 -0.025450 0.144961 0.422072 0.361205 -0.040957 31O 2py 0.104001 -0.000955 0.123803 0.316898 0.291366 -0.094929 31O 3pz 0.017577 0.230699 -0.372177 -0.238057 0.231191 -0.462099 31O 3px 0.026344 -0.504268 0.325035 0.686216 0.871116 -0.127235 31O 3py -0.198014 -0.301068 0.390575 0.121137 -0.449924 0.899828 31O 1dz2 -0.000756 0.001672 0.001440 -0.000117 0.002064 -0.002246 31O 1dxz 0.001086 0.000621 -0.002459 -0.004425 -0.003437 -0.000581 31O 1dyz 0.002496 0.000499 0.002296 -0.002721 0.000367 0.000421 31O 1dx2y2 0.000408 -0.000856 0.000848 -0.000885 -0.001370 0.001406 31O 1dxy -0.001257 -0.001331 0.003799 0.003964 0.005965 0.000745 31O 2dz2 -0.063992 0.024469 0.087770 0.025735 0.169933 -0.178107 31O 2dxz -0.031287 -0.024158 0.029682 0.128697 0.088350 -0.039048 31O 2dyz -0.001700 -0.013323 0.083055 0.215021 0.171711 -0.055712 31O 2dx2y2 -0.036709 -0.008308 -0.016416 -0.016460 -0.213761 0.115960 31O 2dxy 0.023000 0.029181 0.009094 -0.104190 0.002016 -0.131150 31O 1f0 0.001624 -0.001163 0.009480 0.011570 0.010949 -0.000299 31O 1f+1 0.003093 0.000345 0.002257 0.001699 -0.000319 0.001511 31O 1f-1 0.000862 0.000332 0.001290 0.001519 0.003282 0.001265 31O 1f+2 -0.000418 0.000130 0.001856 -0.003704 0.001838 0.000786 31O 1f-2 -0.003757 0.001884 -0.007547 -0.016748 -0.007251 0.000723 31O 1f+3 0.002849 -0.001329 0.002171 0.003248 -0.002594 0.002938 31O 1f-3 -0.002127 0.001701 -0.006490 -0.010456 -0.005122 -0.001302 32O 1s 0.001596 0.000076 0.001934 0.000829 0.000371 0.000509 32O 2s 0.011344 -0.000766 -0.001692 0.002570 0.006410 0.000827 32O 3s -0.208769 0.027589 0.178123 -0.014491 -0.151034 0.012435 32O 4s 0.763310 -0.123127 -0.893716 0.016041 0.692881 -0.089575 32O 5s 0.307821 0.052551 0.506237 0.046270 -0.887397 0.139904 32O 1pz 0.005174 0.115434 0.006462 -0.024447 0.016897 -0.010328 32O 1px 0.025500 0.036048 0.011981 -0.004936 -0.057392 -0.004591 32O 1py -0.099944 0.009164 0.104757 -0.001264 -0.100813 0.007116 32O 2pz -0.001926 -0.445254 -0.049401 0.004682 0.018124 -0.031490 32O 2px -0.136051 -0.141446 0.050414 -0.011001 -0.048086 -0.005040 32O 2py 0.253053 -0.029286 -0.229823 0.017077 0.166078 -0.019077 32O 3pz 0.195511 -0.971495 -0.313021 -0.571523 0.246727 -0.486905 32O 3px -0.714705 -0.269407 0.793946 -0.145132 -0.509556 -0.108575 32O 3py 0.170296 0.044232 -0.057370 -0.005796 0.094193 0.022860 32O 1dz2 0.001963 0.003896 -0.001503 -0.003449 0.000511 -0.002458 32O 1dxz 0.003153 -0.005612 -0.004049 0.004293 0.001323 0.003274 32O 1dyz -0.000238 0.002340 0.000626 -0.003464 0.000119 -0.003717 32O 1dx2y2 -0.006043 -0.001977 0.005550 0.002559 -0.001953 0.001393 32O 1dxy 0.001609 0.000871 -0.000131 -0.002410 0.000136 -0.001440 32O 2dz2 0.283291 -0.352231 -0.271564 -0.042058 0.142413 -0.027610 32O 2dxz 0.351341 0.374506 -0.215211 0.082844 0.119664 0.020811 32O 2dyz 0.042228 -0.577727 -0.111619 0.027932 0.045886 0.006068 32O 2dx2y2 -0.200789 0.203829 0.180507 0.041491 -0.067707 0.041725 32O 2dxy -0.335134 -0.183755 0.232590 -0.023597 -0.109137 0.010071 32O 1f0 0.022805 -0.001628 -0.020461 0.001453 0.014555 -0.001712 32O 1f+1 -0.013657 0.000837 0.012577 0.001121 -0.008914 0.001957 32O 1f-1 0.024712 -0.021453 -0.025577 0.003236 0.016863 -0.000916 32O 1f+2 -0.017538 0.008415 0.016907 -0.001883 -0.011847 0.000548 32O 1f-2 0.017593 0.024431 -0.011407 -0.002877 0.009120 -0.001959 32O 1f+3 -0.010817 -0.001864 0.009505 0.000832 -0.006849 0.001286 32O 1f-3 -0.009111 -0.012438 0.006645 0.000354 -0.005849 0.000686 33O 1s -0.002105 0.000057 -0.004815 -0.001368 0.000040 0.001845 33O 2s -0.008045 0.002222 -0.015757 -0.007503 -0.005101 0.006432 33O 3s 0.085630 -0.052131 0.102727 0.103667 0.124687 -0.039340 33O 4s -0.311216 0.245802 -0.209348 -0.373944 -0.592276 0.031963 33O 5s -1.185245 0.853080 -1.130328 -1.285899 -1.665995 0.367091 33O 1pz -0.003073 0.012854 -0.009301 -0.033069 -0.010357 0.028195 33O 1px -0.008707 -0.018975 -0.020876 0.018467 -0.003391 -0.034980 33O 1py -0.021945 -0.009070 -0.022500 0.014763 -0.007377 -0.002181 33O 2pz -0.222524 0.146510 -0.176294 -0.215588 -0.337494 -0.004165 33O 2px 0.243106 -0.156153 0.198558 0.275228 0.395878 -0.014944 33O 2py -0.033982 0.020746 -0.029319 0.007776 -0.046725 -0.010891 33O 3pz -0.145755 -0.018027 -0.335894 -0.430810 0.306655 0.184000 33O 3px 0.341273 0.019829 0.382876 0.619908 0.779576 -0.033649 33O 3py 0.107775 0.085466 0.022027 0.114619 0.472526 0.051079 33O 1dz2 -0.000049 -0.001572 -0.000396 -0.000710 0.001338 0.000728 33O 1dxz -0.000631 0.003208 -0.003851 -0.004296 -0.004968 0.000860 33O 1dyz -0.001342 -0.001618 -0.004055 0.000179 -0.001730 0.001844 33O 1dx2y2 0.000700 -0.000214 0.001014 0.001628 0.000678 -0.001150 33O 1dxy 0.001181 0.002539 -0.002364 0.001050 -0.004306 -0.001154 33O 2dz2 0.008027 0.034069 -0.047701 -0.156077 0.066881 0.054335 33O 2dxz 0.075158 -0.080682 0.053572 0.154055 0.107048 -0.078438 33O 2dyz -0.040314 0.057108 -0.152178 -0.007811 -0.112066 0.143465 33O 2dx2y2 -0.008091 0.066750 -0.077020 -0.075497 -0.220834 -0.099920 33O 2dxy 0.043489 0.023707 -0.094932 -0.010397 -0.181758 -0.059827 33O 1f0 0.003337 -0.002372 0.004561 0.005633 0.003808 -0.002124 33O 1f+1 0.007195 -0.002042 0.006476 0.008620 0.006120 -0.000409 33O 1f-1 -0.000034 -0.000551 -0.005347 -0.001473 -0.008427 -0.001941 33O 1f+2 -0.009462 0.004741 -0.008552 -0.009620 -0.007282 0.001874 33O 1f-2 0.002607 -0.001609 0.000795 0.002893 0.000598 -0.001207 33O 1f+3 -0.003926 0.002440 -0.005566 -0.004946 -0.006702 0.001684 33O 1f-3 0.003734 -0.001804 0.002644 0.000296 -0.000496 -0.001665 34O 1s -0.001183 0.000138 0.004328 0.002646 0.000247 0.000947 34O 2s -0.005555 -0.001065 0.013940 0.012875 0.006130 0.004073 34O 3s 0.079986 0.031927 -0.086499 -0.158359 -0.133015 -0.038376 34O 4s -0.329667 -0.156627 0.161159 0.544378 0.614337 0.083512 34O 5s -1.331320 -0.502657 0.919331 1.987532 1.817886 0.199671 34O 1pz -0.000840 0.005488 0.020961 0.022868 0.005612 -0.011438 34O 1px 0.008429 -0.031507 -0.027415 0.040803 0.009650 0.037818 34O 1py 0.024154 -0.007425 -0.029770 -0.004222 -0.003448 -0.007613 34O 2pz 0.014243 0.001270 -0.004333 -0.026315 -0.019441 -0.011566 34O 2px -0.320215 -0.128219 0.195687 0.517856 0.544589 0.022945 34O 2py 0.091591 0.031813 -0.050708 -0.078383 -0.112594 0.016059 34O 3pz -0.007146 -0.113092 0.043974 -0.269454 -0.589739 0.228577 34O 3px -0.519362 0.205378 0.570813 0.993172 0.438258 0.289944 34O 3py -0.042409 -0.059205 -0.143933 0.066946 0.628501 -0.356693 34O 1dz2 -0.000647 -0.001395 0.000451 0.004045 0.001345 0.000025 34O 1dxz -0.000369 0.001819 -0.000465 0.000141 -0.001223 0.001057 34O 1dyz 0.000299 0.000206 -0.004499 -0.000359 -0.003799 -0.000680 34O 1dx2y2 0.001287 0.001458 -0.003354 -0.005018 -0.004331 -0.002133 34O 1dxy -0.000359 -0.002564 0.000228 0.001913 0.003481 -0.001807 34O 2dz2 0.014946 0.079528 -0.054613 -0.137644 -0.149363 -0.089797 34O 2dxz -0.030717 0.013213 -0.015756 0.034524 -0.155259 0.042158 34O 2dyz 0.007218 0.050884 -0.158655 -0.080116 -0.182873 0.014443 34O 2dx2y2 -0.086350 -0.051469 0.027477 0.186385 0.167515 -0.036828 34O 2dxy 0.055721 0.022908 -0.031613 -0.136070 0.050730 -0.151756 34O 1f0 0.000200 0.000123 -0.002482 0.001005 -0.002222 -0.000387 34O 1f+1 0.007974 0.002293 -0.008014 -0.013635 -0.009461 -0.003208 34O 1f-1 -0.001202 -0.000316 0.000327 0.003920 0.001180 0.001267 34O 1f+2 -0.000759 -0.000408 -0.003929 -0.002809 -0.006346 -0.000765 34O 1f-2 -0.002425 -0.000216 -0.000984 -0.001257 -0.005430 0.001391 34O 1f+3 0.008301 0.002240 -0.006150 -0.012844 -0.007149 -0.004275 34O 1f-3 -0.007047 0.000382 0.006167 0.009761 0.005371 0.002370 35O 1s -0.000633 -0.000788 0.002177 0.001948 0.001698 0.006910 35O 2s -0.001605 -0.002846 0.008150 0.008748 0.009718 0.018924 35O 3s 0.015163 0.020747 -0.078511 -0.105171 -0.131207 -0.055604 35O 4s -0.068172 0.013823 0.258015 0.389599 0.532780 -0.133723 35O 5s -0.406829 -0.453554 1.094794 1.792471 1.549000 0.682198 35O 1pz -0.014670 0.003098 0.022384 0.018885 0.002907 0.025651 35O 1px 0.035383 0.009237 -0.036174 0.040276 0.003698 -0.006937 35O 1py 0.003188 0.007530 0.007118 -0.023235 0.002196 -0.006436 35O 2pz -0.037406 0.023502 0.035586 0.042862 0.061857 0.061546 35O 2px -0.091866 -0.008432 0.251832 0.396673 0.437001 0.083105 35O 2py -0.048531 0.009842 0.125271 0.154643 0.207320 0.065482 35O 3pz 0.035458 -0.109982 0.184867 -0.052928 -0.838319 -0.801381 35O 3px -0.095585 -0.732726 0.628111 0.432538 0.439645 -0.307650 35O 3py 0.011143 -0.214256 0.283403 0.122372 -0.307043 -0.598214 35O 1dz2 0.000276 -0.000989 0.003723 0.003188 0.004034 0.000070 35O 1dxz -0.001324 0.000608 -0.001330 -0.001403 -0.003467 -0.002046 35O 1dyz -0.000969 0.000934 0.003593 -0.000877 0.002945 0.000444 35O 1dx2y2 0.000032 0.002205 -0.002076 -0.001614 -0.000581 0.001744 35O 1dxy -0.001702 0.001254 -0.001560 -0.001811 -0.002524 0.001003 35O 2dz2 0.028225 0.044907 -0.031225 -0.017254 0.002231 0.082452 35O 2dxz 0.021661 -0.037402 -0.023764 0.130398 -0.193040 -0.196496 35O 2dyz -0.001417 -0.001766 0.072149 0.064022 0.132302 0.205599 35O 2dx2y2 0.042231 -0.019277 0.058463 0.129922 0.218065 0.056748 35O 2dxy 0.024331 -0.041855 0.071003 0.063521 0.086416 -0.016030 35O 1f0 0.001631 0.001033 -0.003053 -0.004016 -0.000374 0.000758 35O 1f+1 0.002647 0.001909 -0.008271 -0.009241 -0.004750 0.000808 35O 1f-1 0.001171 0.000510 0.001194 -0.004538 0.003264 -0.000938 35O 1f+2 -0.003381 -0.000286 0.000443 0.000663 -0.004008 -0.002052 35O 1f-2 -0.000530 -0.000734 0.004586 0.002193 0.004973 -0.001216 35O 1f+3 -0.000029 0.001862 -0.001115 -0.003671 -0.002890 -0.001436 35O 1f-3 0.003610 0.001043 -0.012074 -0.012117 -0.009804 -0.000610 336 337 338 339 340 341 1.79421 1.79628 1.81064 1.81081 1.81299 1.82427 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000752 -0.001491 0.003646 0.002625 0.000349 0.000762 0Cu 2s 0.001192 0.002797 -0.006486 -0.003707 -0.001642 -0.001482 0Cu 3s -0.008147 -0.015467 0.038426 0.029243 0.001995 0.007820 0Cu 4s 0.000354 -0.007884 0.016497 -0.003487 0.017351 0.004356 0Cu 5s 0.059015 0.159553 -0.579435 -0.273846 -0.192283 -0.055480 0Cu 6s -0.086862 0.094911 -0.112868 0.035823 -0.039405 -0.023402 0Cu 1pz 0.007228 -0.004979 -0.004033 0.000472 0.000220 -0.004369 0Cu 1px -0.001682 -0.000228 0.002393 0.006569 -0.000367 -0.001548 0Cu 1py 0.002005 -0.010801 -0.000385 -0.003008 -0.001260 0.005776 0Cu 2pz -0.026770 0.021854 0.018872 -0.006221 -0.006295 0.022103 0Cu 2px 0.006062 -0.000339 -0.005643 -0.025428 0.000788 0.008467 0Cu 2py -0.010533 0.047643 0.000372 0.018347 -0.001315 -0.023905 0Cu 3pz 0.041071 -0.068785 -0.069229 0.052315 0.062410 -0.097513 0Cu 3px -0.007530 0.010635 -0.018771 0.052337 0.004654 -0.041467 0Cu 3py 0.046860 -0.155933 0.007742 -0.099315 0.060966 0.061656 0Cu 1dz2 0.015527 -0.003904 0.002052 0.001513 0.003731 -0.016778 0Cu 1dxz -0.002726 0.011557 0.009556 -0.001002 0.011354 0.015605 0Cu 1dyz 0.016123 -0.005137 -0.010094 0.008004 0.007103 0.012945 0Cu 1dx2y2 -0.004714 -0.000845 -0.011380 0.004062 -0.010568 0.005562 0Cu 1dxy 0.002367 0.017804 0.004763 0.008708 0.008220 -0.010782 0Cu 2dz2 0.013111 -0.007024 0.001428 0.009310 0.007158 -0.011111 0Cu 2dxz -0.006138 0.005274 0.015652 0.000822 0.000153 0.017223 0Cu 2dyz 0.022146 -0.005738 -0.006008 0.006366 0.007171 0.007392 0Cu 2dx2y2 0.001690 -0.000066 -0.015008 -0.010718 -0.004654 0.005428 0Cu 2dxy 0.003942 0.025970 -0.004979 0.013131 -0.005566 -0.004873 0Cu 3dz2 -0.210823 0.071486 -0.003052 -0.104735 -0.071456 0.140155 0Cu 3dxz 0.072035 -0.089535 -0.147327 -0.018860 -0.066723 -0.191539 0Cu 3dyz -0.370306 0.054771 0.147894 -0.178283 -0.138068 -0.089771 0Cu 3dx2y2 -0.011748 0.016484 0.181130 0.050068 0.056412 -0.066362 0Cu 3dxy -0.110216 -0.294953 0.028692 -0.134242 -0.035277 0.079042 0Cu 4pz -0.113227 0.429823 0.602771 -0.520116 -0.631726 0.862869 0Cu 4px -0.001312 -0.081288 0.151268 -0.374131 -0.079480 0.328340 0Cu 4py -0.398739 1.237893 -0.110103 0.932877 -0.780175 -0.274398 0Cu 4dz2 0.048921 0.135277 -0.100506 0.032251 -0.243589 0.504291 0Cu 4dxz -0.017742 -0.328113 -0.231739 -0.110144 -0.121744 -0.556296 0Cu 4dyz 0.329018 0.199391 0.103899 -0.007703 -0.320052 0.256517 0Cu 4dx2y2 0.070971 0.124534 0.357808 0.006205 0.328512 -0.260090 0Cu 4dxy 0.251291 -0.641086 -0.065460 -0.188394 -0.208240 0.316834 0Cu 1f0 0.003266 -0.004822 -0.001059 -0.003416 0.003563 0.006369 0Cu 1f+1 -0.001426 -0.001567 -0.001415 0.001470 0.003418 0.001689 0Cu 1f-1 0.006517 -0.012330 -0.004707 -0.000281 0.007902 -0.003061 0Cu 1f+2 0.000849 0.000359 0.004843 -0.004532 -0.003826 0.007456 0Cu 1f-2 -0.003128 -0.008402 0.003896 -0.009369 0.002903 0.002188 0Cu 1f+3 -0.000328 0.001474 -0.003342 0.007835 -0.001433 -0.004438 0Cu 1f-3 0.005480 -0.001030 0.001876 -0.002385 0.005332 0.001216 1Cu 1s 0.000692 -0.001314 0.003638 0.002536 0.000587 0.000700 1Cu 2s -0.001096 0.002412 -0.005786 -0.005012 0.000108 -0.001364 1Cu 3s 0.007496 -0.013710 0.039450 0.025887 0.008077 0.007164 1Cu 4s -0.000422 -0.005942 0.004225 0.018256 -0.015027 0.003842 1Cu 5s -0.026197 0.127644 -0.463281 -0.453414 0.061665 -0.046105 1Cu 6s 0.068700 0.096937 0.003106 -0.120440 0.028599 -0.027351 1Cu 1pz 0.005727 0.007362 0.001860 0.003901 0.000615 0.004412 1Cu 1px -0.001372 0.000676 -0.007319 -0.000380 -0.002009 0.001866 1Cu 1py -0.000456 0.010780 0.002861 -0.000762 -0.000200 -0.005717 1Cu 2pz -0.020566 -0.030863 -0.003219 -0.018499 -0.007623 -0.023053 1Cu 2px 0.004860 -0.001534 0.026980 -0.001912 0.006610 -0.009768 1Cu 2py 0.000250 -0.047253 -0.016108 0.007339 -0.006369 0.023492 1Cu 3pz 0.024858 0.084338 -0.028907 0.068993 0.063478 0.106297 1Cu 3px -0.005014 -0.005560 -0.043924 0.032210 -0.002786 0.044559 1Cu 3py 0.012202 0.151889 0.079752 -0.054072 0.080306 -0.058983 1Cu 1dz2 -0.015200 -0.006566 0.000825 0.000764 -0.003777 -0.016724 1Cu 1dxz -0.000329 0.013359 0.004078 0.008250 -0.008144 0.015386 1Cu 1dyz -0.015779 -0.007250 0.004075 -0.012938 -0.009330 0.012650 1Cu 1dx2y2 0.005658 -0.001093 0.000828 -0.012291 0.008736 0.005502 1Cu 1dxy -0.006596 0.017291 0.011460 0.002157 -0.003292 -0.011755 1Cu 2dz2 -0.012815 -0.009483 0.009112 -0.001310 -0.006201 -0.012011 1Cu 2dxz 0.004070 0.007305 0.006386 0.013313 0.002908 0.018053 1Cu 2dyz -0.022357 -0.009430 0.004193 -0.008640 -0.008948 0.007243 1Cu 2dx2y2 -0.000212 -0.000483 -0.014805 -0.010808 0.000307 0.005882 1Cu 2dxy -0.009670 0.023785 0.010139 -0.011425 0.008104 -0.004906 1Cu 3dz2 0.201496 0.106674 -0.087532 0.032569 0.061884 0.145366 1Cu 3dxz -0.042199 -0.111579 -0.081371 -0.121968 0.031217 -0.191724 1Cu 3dyz 0.359137 0.113021 -0.113313 0.202011 0.152405 -0.079987 1Cu 3dx2y2 -0.006168 0.022806 0.101448 0.151131 -0.013261 -0.066203 1Cu 3dxy 0.170269 -0.264756 -0.121034 0.084746 -0.002911 0.081997 1Cu 4pz -0.018762 -0.493231 0.360650 -0.604966 -0.651132 -0.952216 1Cu 4px -0.020000 0.042422 0.300874 -0.250758 -0.037736 -0.347313 1Cu 4py -0.129658 -1.188375 -0.717123 0.572234 -0.940125 0.244846 1Cu 4dz2 -0.061029 0.085011 -0.005922 -0.144134 0.202671 0.506619 1Cu 4dxz 0.099481 -0.325736 -0.199368 -0.135064 0.073436 -0.549747 1Cu 4dyz -0.362871 0.047271 -0.009888 0.030777 0.294317 0.259905 1Cu 4dx2y2 -0.125743 0.131110 0.135708 0.336664 -0.250830 -0.277521 1Cu 4dxy -0.112001 -0.695682 -0.258658 -0.014069 0.087972 0.330621 1Cu 1f0 0.001987 0.004883 0.002788 -0.000482 0.004592 -0.005986 1Cu 1f+1 -0.001680 0.001637 -0.001674 0.001303 0.003476 -0.001229 1Cu 1f-1 0.003679 0.012901 0.001041 0.002678 0.008664 0.003788 1Cu 1f+2 0.000916 -0.000885 0.002991 -0.005075 -0.003440 -0.007911 1Cu 1f-2 -0.004650 0.006803 0.006483 -0.007569 0.003617 -0.002195 1Cu 1f+3 0.000062 -0.000641 -0.005675 0.005838 -0.002022 0.004608 1Cu 1f-3 0.005180 0.001495 0.000922 -0.003091 0.005147 -0.001056 2C 1s -0.001275 0.006822 -0.021029 -0.013610 0.021996 0.001221 2C 2s -0.005269 0.024069 -0.076027 -0.049570 0.079144 0.005153 2C 3s 0.050790 -0.325915 1.028973 0.672429 -1.077079 -0.072801 2C 4s -0.048929 1.009717 -3.162164 -2.068392 3.458924 0.241375 2C 5s -0.649864 -0.246697 -0.440194 -0.048335 0.392534 0.535576 2C 1pz 0.057515 -0.048793 0.260875 0.138095 -0.186594 -0.082738 2C 1px -0.026188 -0.014603 0.052862 -0.005973 -0.009765 0.136501 2C 1py -0.005024 -0.043892 0.147964 0.101122 -0.214367 0.033576 2C 2pz -0.151185 0.400966 -1.600013 -0.981719 1.520195 0.392866 2C 2px -0.020899 0.077425 -0.280530 -0.136700 0.097199 -0.545338 2C 2py 0.004277 0.299002 -1.004291 -0.662962 1.352479 -0.066448 2C 3pz -0.103233 0.017973 -0.499047 -0.207589 0.512169 0.136491 2C 3px -0.174628 0.164563 -0.106717 -0.104124 0.113124 0.111160 2C 3py -0.119672 0.009565 -0.052958 -0.099883 0.022941 0.058040 2C 1dz2 -0.012463 0.006847 0.008846 0.014130 -0.012565 0.004503 2C 1dxz 0.021601 -0.018951 -0.009393 0.012178 0.009836 -0.006303 2C 1dyz -0.002076 -0.001353 0.020747 0.009674 -0.034909 -0.018537 2C 1dx2y2 0.001363 0.005579 -0.004572 0.006674 -0.000081 -0.015232 2C 1dxy 0.014100 -0.026406 -0.007249 0.004311 -0.006171 0.032273 2C 2dz2 -0.006808 0.142862 -0.518130 -0.315758 0.573154 0.096874 2C 2dxz -0.066316 0.048397 -0.213968 -0.168594 0.229750 -0.027627 2C 2dyz -0.013002 0.207930 -0.695344 -0.440696 0.746269 0.019311 2C 2dx2y2 0.000335 -0.044521 0.200084 0.142058 -0.311128 -0.086368 2C 2dxy -0.085955 -0.001089 -0.131944 -0.121041 0.056335 0.101741 2C 1f0 0.001354 0.023919 -0.007051 0.005210 0.010825 -0.039817 2C 1f+1 -0.001899 -0.014714 -0.023409 -0.008639 -0.002034 0.033807 2C 1f-1 0.004368 0.008251 -0.008232 -0.012263 0.028022 0.021970 2C 1f+2 0.002012 -0.016560 0.000567 0.006903 0.009175 0.023535 2C 1f-2 0.017144 -0.006200 -0.007930 -0.003615 0.018872 -0.023057 2C 1f+3 0.004033 -0.009337 -0.001290 0.004306 -0.000520 -0.039530 2C 1f-3 -0.000404 0.002133 -0.003699 -0.008354 -0.013824 -0.016357 3C 1s -0.011292 0.007159 -0.031636 0.005945 -0.004392 -0.003397 3C 2s -0.041247 0.025270 -0.113973 0.020453 -0.015179 -0.012365 3C 3s 0.530809 -0.340829 1.547410 -0.287824 0.222377 0.188450 3C 4s -1.571680 1.062064 -4.852613 1.060034 -0.745219 -0.662438 3C 5s -0.700784 -0.076122 -0.147066 -0.174169 -0.088142 -0.322526 3C 1pz 0.056518 0.047005 0.252283 -0.075498 0.018559 0.043200 3C 1px 0.100506 -0.164888 0.116590 -0.044814 0.034431 0.007009 3C 1py -0.103612 0.051890 -0.310619 -0.004403 -0.040832 -0.010124 3C 2pz -0.449019 -0.059308 -1.577228 0.461746 -0.207765 -0.301364 3C 2px -0.402664 0.771271 -0.881545 0.390857 -0.170802 -0.069183 3C 2py 0.740207 -0.407454 2.194255 -0.236379 0.275118 0.238834 3C 3pz -0.125317 0.056502 -0.021956 -0.101123 0.055978 -0.033391 3C 3px 0.053019 -0.074951 -0.127757 0.036975 0.046119 0.119124 3C 3py 0.371685 -0.113151 0.615486 -0.100235 0.161223 0.202237 3C 1dz2 0.003694 0.022144 -0.007061 0.006087 0.006986 0.019813 3C 1dxz -0.000802 -0.028796 0.003011 -0.010859 0.003924 -0.018973 3C 1dyz -0.019165 0.002590 -0.030067 0.017125 -0.011693 -0.022838 3C 1dx2y2 -0.012355 0.001682 -0.004391 -0.013404 0.009562 -0.014098 3C 1dxy 0.011945 -0.011553 -0.025862 0.013464 0.000408 0.010795 3C 2dz2 0.036366 0.021486 0.226036 0.008976 0.002313 0.025708 3C 2dxz -0.067417 -0.044325 -0.432491 0.154139 -0.035853 -0.068463 3C 2dyz 0.317360 -0.172610 0.902317 -0.138779 0.116546 0.117853 3C 2dx2y2 0.284787 -0.154354 0.728908 -0.155590 0.116772 0.116773 3C 2dxy 0.180296 -0.213682 0.635847 -0.191865 0.071535 0.048274 3C 1f0 0.009148 -0.037251 0.008476 -0.026410 0.009564 0.004784 3C 1f+1 0.000748 0.037844 0.007744 -0.009887 0.003817 0.010286 3C 1f-1 -0.009259 0.021093 -0.006535 0.015857 -0.011372 -0.007732 3C 1f+2 -0.004939 0.009499 0.027499 -0.019659 0.009155 0.000372 3C 1f-2 0.008108 -0.029334 -0.000689 0.009436 -0.000787 -0.005227 3C 1f+3 0.002405 -0.035340 -0.024962 -0.004583 -0.004844 -0.028831 3C 1f-3 0.001897 -0.012189 0.011750 0.006727 0.007895 -0.015411 4C 1s -0.002119 -0.003710 0.008494 0.004663 -0.004583 0.001483 4C 2s -0.006185 -0.012225 0.028166 0.015389 -0.014497 0.004969 4C 3s -0.019255 0.267751 -0.815524 -0.494923 0.451733 0.012124 4C 4s 0.242257 -1.078558 3.648408 2.223117 -2.276229 -0.290566 4C 5s 0.519816 -0.165107 1.184985 0.617200 -0.567903 -0.397368 4C 1pz 0.016014 -0.123949 0.016891 0.011486 -0.182973 -0.048032 4C 1px -0.052297 0.304927 0.085579 0.038518 -0.028972 0.156865 4C 1py -0.056275 0.044851 0.031438 0.076766 -0.055479 0.027896 4C 2pz -0.135927 1.324672 -0.795241 -0.579197 1.902993 0.537946 4C 2px 0.600611 -2.999238 -1.042166 -0.486563 0.035905 -1.485405 4C 2py 0.204329 -0.386710 -0.869777 -0.641420 0.971858 -0.232453 4C 3pz -0.652868 0.365481 -1.002168 -0.690692 1.257314 0.468783 4C 3px 0.974903 -0.788018 -0.728424 0.083829 0.811276 -0.102878 4C 3py -0.015304 -0.101561 -0.845870 -0.215941 1.000433 0.268372 4C 1dz2 -0.009254 0.000017 0.008170 0.001306 -0.012843 0.001749 4C 1dxz 0.005794 -0.003497 0.003681 0.006226 -0.004302 -0.014079 4C 1dyz -0.000924 -0.000808 0.001225 0.008326 -0.020800 -0.014631 4C 1dx2y2 -0.001286 -0.000143 0.008476 -0.002415 0.003986 -0.015430 4C 1dxy -0.001740 -0.010512 -0.001172 -0.000681 -0.000855 0.028286 4C 2dz2 0.019767 0.396494 0.389307 0.315451 -0.301138 0.158268 4C 2dxz -0.126050 -0.818531 -0.126149 -0.178507 -0.470198 -0.396136 4C 2dyz 0.056329 -0.189801 0.524786 0.346351 -0.484007 0.066192 4C 2dx2y2 0.028495 -0.137813 0.023318 0.025220 0.167544 0.155710 4C 2dxy -0.034152 -0.537239 0.128840 0.021620 -0.251512 -0.621762 4C 1f0 -0.004118 -0.006592 -0.040804 -0.008525 0.007531 0.013284 4C 1f+1 -0.014649 0.014881 -0.041991 -0.007748 0.003890 0.001227 4C 1f-1 -0.017358 0.035438 -0.077608 -0.048020 0.055662 0.004098 4C 1f+2 -0.002283 0.021551 0.055145 0.031990 -0.011045 0.004843 4C 1f-2 0.003081 -0.001557 -0.031851 -0.029310 0.023914 0.008941 4C 1f+3 -0.016378 0.033239 -0.001403 0.009425 0.008238 0.031533 4C 1f-3 -0.012179 0.040070 0.000334 -0.024483 0.000116 0.020181 5C 1s 0.000523 -0.003490 0.010668 -0.000191 0.004574 0.000311 5C 2s 0.001695 -0.011466 0.034826 0.000393 0.015165 0.001678 5C 3s -0.250923 0.254728 -1.001854 -0.102134 -0.221710 -0.089211 5C 4s 1.353836 -1.060072 4.584558 0.297979 0.847308 0.505881 5C 5s 0.556700 -0.248455 1.210122 0.383777 0.275798 0.317568 5C 1pz 0.034766 0.038604 0.096468 -0.013483 -0.024919 -0.064609 5C 1px 0.037751 -0.220025 -0.008518 -0.070180 -0.032957 0.239693 5C 1py -0.025644 -0.029144 -0.140221 0.127284 -0.067965 0.006995 5C 2pz -0.252980 -0.406782 -1.332462 0.254494 -0.149006 0.534265 5C 2px -0.640159 2.245852 -0.192345 0.782039 0.111897 -2.184715 5C 2py 0.506339 0.078744 2.076310 -0.845153 0.408295 -0.092770 5C 3pz -0.281976 0.033116 -0.989359 0.447662 -0.187931 -0.009060 5C 3px -1.170885 0.368870 0.024584 -0.372095 -0.238253 -0.892182 5C 3py 0.778587 -0.193722 1.670816 -0.505964 0.190673 0.192820 5C 1dz2 -0.006080 0.015629 -0.005518 0.006347 -0.005609 -0.001095 5C 1dxz 0.001277 -0.021532 -0.004861 -0.006868 -0.005596 -0.011234 5C 1dyz -0.002783 0.004326 -0.013204 0.012111 -0.002296 -0.002703 5C 1dx2y2 -0.012961 0.002484 -0.012300 0.005421 0.001660 -0.007470 5C 1dxy 0.001190 -0.017912 -0.011314 0.009089 0.003807 -0.008494 5C 2dz2 -0.115140 -0.345041 -0.356393 -0.179025 -0.050966 0.048384 5C 2dxz 0.085617 0.560318 0.216554 0.023552 0.053686 -0.039618 5C 2dyz -0.201866 0.473403 -0.683206 0.134862 -0.035342 -0.273929 5C 2dx2y2 -0.095485 0.493250 -0.362055 0.510050 0.008581 -0.352708 5C 2dxy -0.224823 -0.382580 -0.418796 -0.139631 -0.145285 0.391939 5C 1f0 0.007977 0.019124 0.063020 -0.003735 0.014888 -0.007799 5C 1f+1 0.007328 -0.025667 -0.018668 -0.019926 0.016594 0.014842 5C 1f-1 -0.004001 -0.000906 -0.000555 0.002020 -0.003631 -0.008695 5C 1f+2 0.032682 -0.036018 0.070845 0.002416 -0.005407 0.013646 5C 1f-2 0.031136 -0.028319 0.051183 0.015582 0.002678 0.025779 5C 1f+3 -0.014833 0.005774 -0.067670 -0.021234 -0.012739 0.012035 5C 1f-3 0.015039 -0.013652 0.030333 0.016096 0.021224 0.014187 6C 1s -0.000202 -0.002686 0.003883 0.010755 -0.002547 0.000503 6C 2s -0.000712 -0.009031 0.013680 0.034714 -0.008470 0.002217 6C 3s 0.247749 0.269945 -0.436260 -0.923198 0.039015 -0.116784 6C 4s -1.364778 -1.201504 1.811926 4.240843 -0.060349 0.646020 6C 5s -0.597791 -0.375413 0.771556 0.992749 -0.076912 0.364567 6C 1pz 0.046259 -0.035700 -0.011231 -0.089383 -0.045208 0.058658 6C 1px -0.011218 0.218724 0.077057 -0.014776 0.003131 -0.242867 6C 1py -0.033859 0.037961 -0.060168 0.180242 -0.055284 -0.002774 6C 2pz -0.396401 0.401095 0.215960 1.323797 0.106149 -0.473585 6C 2px -0.161075 -2.255201 -0.756107 0.464945 -0.191311 2.229647 6C 2py 0.596905 -0.100952 0.053005 -2.246894 0.129935 0.005806 6C 3pz -0.255142 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-0.002447 32O 5s 0.108889 -0.174281 -0.179313 -0.246920 0.129743 -0.038732 32O 1pz -0.028928 -0.002315 -0.012574 0.001246 0.023460 0.039013 32O 1px -0.013839 0.000097 -0.000545 0.013028 -0.000403 0.012600 32O 1py 0.006029 0.027575 0.007194 -0.026477 0.032216 -0.001743 32O 2pz 0.054314 -0.004377 0.020046 -0.002038 -0.048061 -0.038835 32O 2px 0.026955 0.015055 0.029221 -0.037466 0.032423 -0.011410 32O 2py -0.016602 -0.044018 -0.009443 0.079150 -0.083913 0.000002 32O 3pz -0.375929 -0.148753 -0.104762 0.089008 0.230687 0.246242 32O 3px -0.117447 0.038111 -0.106373 -0.044857 0.130514 0.134053 32O 3py 0.044172 -0.129431 -0.063234 -0.075192 0.054954 0.003822 32O 1dz2 -0.000462 -0.001569 0.000683 -0.001687 0.000200 0.000117 32O 1dxz 0.001631 0.001376 -0.000523 0.001441 0.001575 -0.000848 32O 1dyz -0.003224 -0.001278 -0.001890 0.001548 0.002454 0.004143 32O 1dx2y2 0.000613 0.000061 -0.001492 0.001541 -0.000777 0.000130 32O 1dxy -0.000999 0.002794 0.000536 -0.000634 0.002983 0.000892 32O 2dz2 -0.023098 -0.086220 -0.009949 0.044985 -0.043724 -0.038539 32O 2dxz 0.027066 -0.010776 0.005420 0.043261 -0.060479 0.027282 32O 2dyz 0.046792 -0.066094 0.002844 0.003544 -0.069782 -0.063032 32O 2dx2y2 0.032945 -0.021829 -0.023588 -0.031350 -0.010039 -0.007043 32O 2dxy 0.020760 0.146841 0.048691 -0.062100 0.076774 -0.013010 32O 1f0 -0.000342 -0.001256 -0.000022 0.005791 -0.005210 0.000010 32O 1f+1 0.001397 0.001758 -0.000592 -0.002440 0.003862 0.000442 32O 1f-1 0.002153 -0.003409 0.000212 0.006897 -0.007642 -0.002504 32O 1f+2 0.000672 0.000706 0.000373 -0.005012 0.003257 0.000075 32O 1f-2 -0.005639 -0.000940 -0.000352 0.002843 -0.000490 0.002701 32O 1f+3 0.001008 0.001074 -0.000511 -0.000998 0.001896 -0.000285 32O 1f-3 0.003256 0.004390 0.002184 -0.003423 0.003324 -0.001466 33O 1s 0.004183 -0.006593 0.001882 0.004151 0.008517 -0.002719 33O 2s 0.012583 -0.023931 0.003083 0.009918 0.023721 -0.009637 33O 3s -0.061134 0.193336 0.051128 0.013813 -0.072044 0.080864 33O 4s 0.051273 -0.434952 -0.329504 -0.274145 -0.140684 -0.207836 33O 5s 0.166551 -3.179499 -1.020004 -0.632875 1.157665 -1.831095 33O 1pz 0.021236 0.014164 -0.019418 -0.002171 -0.019307 -0.018710 33O 1px 0.031284 0.024401 0.001896 0.017623 0.019976 -0.021656 33O 1py 0.023413 -0.024476 -0.040165 -0.006697 -0.036638 0.036610 33O 2pz 0.117477 -0.365375 -0.198085 -0.088713 0.127371 -0.201958 33O 2px -0.067151 0.454646 0.241283 0.153148 -0.065570 0.237317 33O 2py 0.042850 -0.056227 -0.032402 0.011882 0.057213 -0.008143 33O 3pz -0.574702 -0.485516 -0.375612 -0.646824 -1.041722 -0.331094 33O 3px -0.446470 1.215166 0.488280 0.240137 -0.275576 0.655428 33O 3py -0.477065 0.112567 0.082856 -0.477056 -0.666453 0.287170 33O 1dz2 -0.002355 0.001992 0.003535 -0.000492 0.002948 0.000792 33O 1dxz 0.001037 -0.007460 -0.001068 -0.001240 0.002299 -0.004502 33O 1dyz -0.001230 0.000105 0.001873 0.001981 0.004194 -0.000339 33O 1dx2y2 0.002641 0.004484 -0.001081 -0.000474 -0.002676 0.001137 33O 1dxy 0.001263 -0.003485 -0.001808 0.000154 0.001919 -0.003101 33O 2dz2 -0.081477 -0.065701 0.095329 -0.131016 0.020709 -0.139971 33O 2dxz 0.065882 0.214786 0.125442 0.039768 0.062022 0.100231 33O 2dyz 0.099433 -0.225946 -0.149509 0.044832 0.121629 0.031619 33O 2dx2y2 0.187574 -0.107455 -0.115636 -0.117717 -0.032693 -0.069035 33O 2dxy 0.200335 0.027809 -0.066961 0.109303 0.161167 -0.238683 33O 1f0 0.000855 0.005490 0.004784 0.002350 0.000464 0.007760 33O 1f+1 0.001154 0.010254 0.008527 0.005927 0.004395 0.007087 33O 1f-1 0.000929 -0.003688 -0.002700 -0.002125 -0.003056 -0.000421 33O 1f+2 0.000631 -0.019463 -0.009163 -0.009477 0.000426 -0.006119 33O 1f-2 -0.001413 0.003979 0.002180 -0.000029 -0.000930 0.000444 33O 1f+3 0.000981 -0.010122 -0.005368 -0.004221 0.000483 -0.003098 33O 1f-3 0.001256 0.001880 0.002305 0.003391 0.004081 -0.003096 34O 1s 0.001233 -0.004139 -0.001072 0.010798 -0.000016 0.005707 34O 2s 0.004233 -0.015169 -0.005414 0.029440 -0.000707 0.019148 34O 3s -0.033947 0.127997 0.083916 -0.067151 0.014976 -0.130194 34O 4s 0.102950 -0.351575 -0.325401 -0.293542 -0.049336 0.177639 34O 5s -0.244582 -2.099211 -1.495797 0.523713 -0.304545 2.771633 34O 1pz 0.029891 0.046612 -0.005480 -0.018773 -0.003600 0.023862 34O 1px -0.008097 -0.002645 -0.000629 -0.030212 -0.029329 -0.004900 34O 1py -0.039037 0.018829 0.025810 0.008983 0.000882 0.019351 34O 2pz 0.020913 0.049389 0.009398 0.057989 0.002806 0.005838 34O 2px 0.089719 -0.417179 -0.377328 -0.016442 -0.048044 0.380283 34O 2py -0.049533 0.087784 0.100715 -0.065247 -0.003424 -0.086084 34O 3pz -0.363207 0.385229 0.341579 -0.683856 0.170603 -0.235255 34O 3px 0.114795 -0.758869 -0.523682 -0.612371 0.034023 1.058102 34O 3py 0.388702 -0.055101 -0.330435 1.242624 0.108266 0.137443 34O 1dz2 -0.000355 -0.001668 0.000129 0.000119 -0.000975 0.003661 34O 1dxz -0.002956 -0.000684 0.001767 0.001864 -0.000990 -0.001600 34O 1dyz 0.000781 0.001980 0.000820 -0.004273 0.001227 -0.002109 34O 1dx2y2 0.001933 0.006440 0.001850 -0.002528 -0.000640 -0.003639 34O 1dxy 0.003176 -0.001507 -0.002518 -0.002345 0.000973 0.005457 34O 2dz2 -0.088858 0.114766 0.141276 0.078295 -0.093826 -0.103939 34O 2dxz -0.192471 0.176705 0.126993 -0.033709 -0.039678 0.069004 34O 2dyz -0.148592 0.034242 0.182602 -0.223858 0.106806 -0.219552 34O 2dx2y2 0.043856 -0.028031 -0.064906 -0.099167 -0.105461 0.143104 34O 2dxy 0.147734 0.215107 0.003900 0.043918 0.072823 -0.037180 34O 1f0 -0.000412 -0.003617 -0.001725 0.004335 0.000159 0.000611 34O 1f+1 0.000179 0.006644 0.008380 0.005025 0.000767 -0.012337 34O 1f-1 0.000282 0.000761 -0.000746 0.000376 0.001848 0.003381 34O 1f+2 -0.001480 0.002446 0.002172 0.002773 -0.000135 -0.002276 34O 1f-2 -0.002505 0.002163 0.000607 -0.001489 0.000398 -0.000472 34O 1f+3 0.000586 0.011501 0.009568 0.004169 0.002375 -0.011468 34O 1f-3 0.002141 -0.008522 -0.006249 -0.008391 -0.002961 0.005067 35O 1s -0.002075 0.002434 0.007183 0.002996 0.008985 0.002866 35O 2s -0.005556 0.012845 0.020507 0.008509 0.024666 0.011158 35O 3s 0.011798 -0.178752 -0.067040 -0.019826 -0.064758 -0.107292 35O 4s 0.035492 0.602143 -0.104793 -0.104070 -0.241759 0.331533 35O 5s 0.160786 3.331713 0.710768 0.467730 1.064183 1.300957 35O 1pz -0.013875 0.000009 -0.010769 -0.020623 -0.012738 0.018504 35O 1px 0.041587 0.008397 -0.013752 0.022016 -0.014879 -0.000202 35O 1py -0.008164 0.056513 -0.017585 -0.002964 -0.031120 -0.020458 35O 2pz -0.045895 0.048064 0.033552 -0.023206 0.037493 0.037824 35O 2px -0.004127 0.622578 0.034416 -0.043465 -0.013399 0.299593 35O 2py -0.046106 0.290348 0.041754 -0.016759 0.028552 0.105506 35O 3pz 0.668088 -0.034124 -0.530677 0.082961 -0.447501 -0.091851 35O 3px -0.198342 1.368843 0.189095 -0.013039 0.056888 0.881757 35O 3py 0.417805 0.513993 -0.127049 -0.084904 -0.164729 0.094475 35O 1dz2 0.000755 0.002665 0.002353 -0.000169 0.002945 0.004519 35O 1dxz 0.002453 -0.004703 -0.001109 0.000390 0.001141 -0.000971 35O 1dyz 0.000207 -0.001488 0.001219 0.002341 0.004671 0.001365 35O 1dx2y2 -0.000721 -0.002736 -0.001505 -0.002501 -0.001904 -0.001000 35O 1dxy 0.001888 -0.006809 -0.001784 -0.000429 -0.000233 -0.003102 35O 2dz2 0.021768 -0.107772 0.066292 -0.138031 0.064129 0.041210 35O 2dxz 0.251139 0.013549 -0.043821 0.058141 0.000877 0.066796 35O 2dyz -0.045885 0.187913 0.001057 0.096012 0.170240 0.123094 35O 2dx2y2 -0.063198 0.104308 0.045726 -0.139725 -0.085657 0.278233 35O 2dxy 0.058452 0.305295 -0.002069 0.001997 -0.023019 0.000165 35O 1f0 -0.001133 -0.003662 0.004024 0.000013 0.003190 -0.005025 35O 1f+1 -0.003795 -0.015216 0.002678 0.000649 0.000673 -0.007745 35O 1f-1 -0.000150 -0.005009 -0.000925 -0.000736 -0.003848 -0.002582 35O 1f+2 0.003042 0.004256 -0.001639 -0.000937 -0.000614 -0.001701 35O 1f-2 -0.000779 0.006465 -0.000198 -0.001793 -0.002927 0.002935 35O 1f+3 -0.000748 -0.006132 -0.001417 0.000781 -0.001304 -0.004760 35O 1f-3 -0.004036 -0.025066 0.000721 0.001901 -0.000252 -0.006956 342 343 344 345 346 347 1.84645 1.87012 1.87412 1.88331 1.89532 1.90882 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.001045 -0.000076 0.000817 0.000702 -0.007732 0.000999 0Cu 2s 0.002370 0.000230 -0.002631 0.000456 0.016477 -0.000397 0Cu 3s -0.010138 -0.000641 0.006629 0.010237 -0.076920 0.012842 0Cu 4s -0.009945 -0.001194 0.017855 -0.021053 -0.064098 -0.014321 0Cu 5s 0.063552 0.003010 -0.129926 -0.077171 1.088749 -0.029361 0Cu 6s 0.055071 0.008605 0.061358 -0.289358 -0.531445 0.110284 0Cu 1pz -0.000920 -0.012675 0.001054 -0.005076 0.003619 -0.011939 0Cu 1px 0.002237 -0.005527 0.001751 0.005811 -0.003210 0.012141 0Cu 1py -0.001482 0.001861 0.013238 0.003045 0.001637 -0.025914 0Cu 2pz 0.002947 0.046715 -0.003254 0.018550 -0.011681 0.046405 0Cu 2px -0.007905 0.020132 -0.005565 -0.019551 0.010279 -0.043640 0Cu 2py 0.006487 -0.006317 -0.048281 -0.011947 -0.006407 0.103057 0Cu 3pz 0.000124 -0.058807 -0.004028 -0.026038 -0.003904 -0.090708 0Cu 3px 0.008915 -0.023406 -0.000277 0.013097 0.005071 0.053623 0Cu 3py -0.019994 0.001514 0.055310 0.025087 0.011816 -0.221892 0Cu 1dz2 -0.074850 0.017210 -0.013046 -0.006304 -0.002896 -0.007210 0Cu 1dxz -0.035869 -0.034203 0.006820 -0.006151 0.001206 -0.004498 0Cu 1dyz 0.036747 -0.014081 -0.007056 -0.000542 -0.005830 -0.004416 0Cu 1dx2y2 -0.055074 -0.014205 -0.027181 0.014018 0.010243 0.006335 0Cu 1dxy -0.010053 -0.001697 0.041388 0.003427 0.012713 0.011543 0Cu 2dz2 -0.008900 0.009641 -0.002765 -0.001064 -0.009734 -0.005953 0Cu 2dxz -0.008485 -0.020104 0.007017 -0.002421 -0.004134 0.009408 0Cu 2dyz 0.019553 -0.010707 -0.003666 0.000850 -0.004248 -0.003927 0Cu 2dx2y2 -0.009350 -0.009818 -0.010312 0.004772 0.013910 -0.004194 0Cu 2dxy 0.004492 0.000746 0.022846 -0.001000 0.009892 0.017345 0Cu 3dz2 0.248553 -0.096142 0.062564 0.031645 0.099446 0.073960 0Cu 3dxz 0.146147 0.223877 -0.070210 0.037050 0.033246 -0.056606 0Cu 3dyz -0.227941 0.148914 0.043546 -0.010940 0.052870 0.065631 0Cu 3dx2y2 0.208132 0.108765 0.136647 -0.083910 -0.150735 0.016338 0Cu 3dxy -0.016770 0.004755 -0.269287 -0.010632 -0.118753 -0.178230 0Cu 4pz -0.057964 -0.618606 0.239531 0.013264 0.359412 0.318449 0Cu 4px 0.013600 -0.240725 -0.004401 0.064038 -0.280010 -0.038882 0Cu 4py 0.105635 0.198497 0.682155 -0.098319 0.088627 0.793485 0Cu 4dz2 0.391097 -0.175759 0.132045 0.173728 0.115386 0.110736 0Cu 4dxz 0.091274 0.119571 -0.054620 0.293262 -0.050204 -0.244080 0Cu 4dyz 0.186450 -0.130105 0.016148 -0.017200 -0.002011 0.084319 0Cu 4dx2y2 0.341092 0.065341 0.069273 -0.481722 -0.279372 0.091567 0Cu 4dxy 0.092887 -0.130340 -0.192135 -0.082966 -0.182734 -0.438084 0Cu 1f0 -0.001848 -0.001564 0.000687 0.000856 -0.001769 -0.005488 0Cu 1f+1 0.000281 -0.003173 -0.000110 0.000059 0.002000 -0.002023 0Cu 1f-1 0.000315 -0.001406 0.000428 0.000166 0.000056 -0.010701 0Cu 1f+2 0.001055 0.002439 -0.000472 0.001770 0.003680 0.001147 0Cu 1f-2 -0.002903 0.001059 0.001567 0.001243 0.001919 -0.007887 0Cu 1f+3 0.000767 -0.001444 -0.003215 -0.000680 0.002831 0.003529 0Cu 1f-3 0.000210 -0.000306 0.003426 0.000755 0.002763 -0.004110 1Cu 1s -0.001042 -0.000042 0.000781 -0.000163 -0.007604 -0.000997 1Cu 2s 0.002381 0.000225 -0.002724 -0.001517 0.016286 0.000424 1Cu 3s -0.010074 -0.000185 0.005987 -0.004736 -0.075476 -0.012772 1Cu 4s -0.010014 -0.001793 0.019636 0.024088 -0.062248 0.013804 1Cu 5s 0.065445 0.003939 -0.133917 0.006483 1.082624 0.033708 1Cu 6s 0.064580 0.005408 0.064551 0.311581 -0.498484 -0.118305 1Cu 1pz 0.001219 0.013091 -0.001567 -0.004521 -0.004392 -0.012330 1Cu 1px -0.002089 0.005774 -0.001385 0.005655 0.005092 0.011691 1Cu 1py 0.001392 -0.002145 -0.013722 0.003628 -0.001033 -0.024211 1Cu 2pz -0.004097 -0.048593 0.005420 0.016791 0.014450 0.047378 1Cu 2px 0.007363 -0.021117 0.004313 -0.018977 -0.016846 -0.042104 1Cu 2py -0.006246 0.007120 0.050431 -0.014170 0.004159 0.096832 1Cu 3pz 0.001998 0.065391 -0.001917 -0.026935 0.000306 -0.087140 1Cu 3px -0.008143 0.025696 0.001261 0.012372 0.001427 0.053083 1Cu 3py 0.020540 -0.000249 -0.062535 0.028656 -0.008302 -0.214762 1Cu 1dz2 -0.075088 0.017256 -0.012515 0.009660 -0.000706 0.006325 1Cu 1dxz -0.036014 -0.034537 0.006963 0.006327 0.003364 0.004770 1Cu 1dyz 0.037468 -0.014239 -0.006791 -0.000099 -0.005461 0.004481 1Cu 1dx2y2 -0.055278 -0.013975 -0.028081 -0.012236 0.007457 -0.005954 1Cu 1dxy -0.010005 -0.001646 0.041539 -0.005351 0.011847 -0.013232 1Cu 2dz2 -0.009750 0.009524 -0.002462 0.002654 -0.009364 0.004786 1Cu 2dxz -0.008740 -0.020149 0.006927 0.002380 -0.003861 -0.008416 1Cu 2dyz 0.019671 -0.011045 -0.003466 -0.001193 -0.003784 0.003908 1Cu 2dx2y2 -0.009810 -0.009857 -0.010763 -0.005803 0.013635 0.004850 1Cu 2dxy 0.004352 0.000678 0.022634 -0.000659 0.010326 -0.019230 1Cu 3dz2 0.252133 -0.094986 0.057018 -0.052542 0.086125 -0.059490 1Cu 3dxz 0.146553 0.222958 -0.068787 -0.035732 0.022067 0.046008 1Cu 3dyz -0.227767 0.147139 0.037242 0.015751 0.045452 -0.060908 1Cu 3dx2y2 0.209858 0.106431 0.139430 0.087195 -0.134968 -0.024017 1Cu 3dxy -0.015194 0.003668 -0.265115 0.027204 -0.116670 0.199766 1Cu 4pz 0.049265 0.566055 -0.207787 0.072428 -0.352387 0.252265 1Cu 4px -0.014842 0.228187 0.005978 0.064034 0.285939 -0.069358 1Cu 4py -0.116914 -0.228661 -0.625201 -0.075446 -0.092849 0.856534 1Cu 4dz2 0.388928 -0.165835 0.117796 -0.215942 0.089402 -0.104389 1Cu 4dxz 0.088002 0.111972 -0.056551 -0.276581 -0.098757 0.209814 1Cu 4dyz 0.156800 -0.121809 0.005513 -0.003776 0.004365 -0.155014 1Cu 4dx2y2 0.343421 0.052948 0.089430 0.497440 -0.204487 -0.131162 1Cu 4dxy 0.085399 -0.126077 -0.179066 0.081972 -0.158737 0.454509 1Cu 1f0 0.001908 0.001639 -0.000953 0.000916 0.001773 -0.005491 1Cu 1f+1 -0.000226 0.003444 -0.000066 0.000179 -0.001927 -0.001997 1Cu 1f-1 -0.000197 0.001915 -0.001107 0.000129 -0.000107 -0.010141 1Cu 1f+2 -0.001141 -0.002906 0.000727 0.002036 -0.003447 0.000746 1Cu 1f-2 0.002862 -0.000913 -0.001925 0.001361 -0.001698 -0.007802 1Cu 1f+3 -0.000717 0.001543 0.003343 -0.000804 -0.002851 0.003602 1Cu 1f-3 -0.000083 0.000432 -0.003667 0.001036 -0.002714 -0.003996 2C 1s -0.003365 0.004418 0.000701 0.000505 0.003406 0.009078 2C 2s -0.012129 0.016443 0.003286 0.002017 0.010246 0.037263 2C 3s 0.158331 -0.262251 -0.019003 -0.040372 -0.317585 -0.538149 2C 4s -0.531752 0.952421 -0.063882 0.162216 1.684748 1.494415 2C 5s 0.061675 0.791453 0.328694 -0.068977 -0.632690 2.319813 2C 1pz -0.056875 -0.048119 -0.019954 0.082118 0.114350 -0.240368 2C 1px -0.026334 0.095456 -0.136268 -0.174448 0.060009 -0.128383 2C 1py 0.121439 -0.017569 -0.004151 -0.087261 -0.137909 0.062315 2C 2pz -0.025380 0.435156 0.020903 -0.247485 0.332332 1.156160 2C 2px 0.030084 -0.166899 0.332948 0.701482 -0.147018 0.567598 2C 2py -0.458502 0.288922 -0.059088 0.353057 0.946329 0.017365 2C 3pz -0.043760 0.257034 0.113251 0.005436 0.060264 0.660528 2C 3px 0.019161 0.150798 -0.051501 0.034318 0.016062 0.153820 2C 3py -0.058797 0.128294 0.028117 -0.014664 -0.068517 0.430062 2C 1dz2 0.026044 0.012813 -0.012076 -0.002857 -0.000015 -0.005798 2C 1dxz 0.004538 -0.025020 0.021035 0.003233 0.023702 -0.011364 2C 1dyz -0.011782 -0.016067 0.008435 0.013175 -0.036729 0.002875 2C 1dx2y2 0.020099 0.000262 0.012215 0.022763 -0.005030 0.014103 2C 1dxy 0.003954 -0.023617 0.006162 -0.051701 -0.010711 0.000244 2C 2dz2 -0.055453 0.126338 0.010185 -0.055101 0.185572 0.284859 2C 2dxz -0.067486 0.087460 -0.019008 0.113157 0.083773 0.135852 2C 2dyz -0.090086 0.164250 0.020848 0.094813 0.349936 0.344136 2C 2dx2y2 0.091585 -0.104212 0.062666 0.036502 -0.228665 0.062948 2C 2dxy 0.029167 0.103419 -0.031666 -0.045125 -0.015140 0.160045 2C 1f0 0.022635 0.002651 0.014609 0.064138 0.020411 0.013737 2C 1f+1 0.020739 -0.000770 -0.003483 -0.058007 -0.026976 0.040411 2C 1f-1 -0.010203 0.023368 -0.027379 -0.028903 0.081163 -0.031296 2C 1f+2 0.013514 0.003038 -0.008961 -0.030655 0.018157 -0.036566 2C 1f-2 -0.006239 0.002687 -0.004091 0.028992 0.057054 -0.020266 2C 1f+3 -0.008859 -0.013618 0.015386 0.053608 -0.005739 0.006192 2C 1f-3 -0.001273 -0.005324 0.009986 0.013830 -0.026708 0.039675 3C 1s 0.003607 -0.003755 0.001079 0.001760 0.001900 -0.010491 3C 2s 0.012057 -0.014279 0.004302 0.007235 0.004539 -0.040764 3C 3s -0.181228 0.220593 -0.040211 -0.089596 -0.221686 0.576990 3C 4s 0.714547 -0.777629 0.043921 0.202188 1.308961 -1.668193 3C 5s -0.240949 -0.926018 -0.098789 0.483860 -0.953374 -1.387119 3C 1pz -0.133553 -0.019819 -0.043594 0.129952 -0.117877 0.061480 3C 1px -0.033051 0.120287 0.069077 -0.182604 0.009460 0.007014 3C 1py -0.094306 0.005568 0.055527 0.035234 -0.120859 -0.170471 3C 2pz 0.549042 -0.126670 0.078125 -0.473555 0.764218 -0.378865 3C 2px 0.206341 -0.382110 -0.155502 0.729596 0.214849 -0.133314 3C 2py 0.019552 0.264572 -0.129431 -0.158813 -0.135320 1.025074 3C 3pz 0.026962 -0.144430 -0.040006 0.102865 -0.122188 -0.275900 3C 3px 0.005536 0.001727 0.053643 0.076568 -0.009255 -0.174166 3C 3py 0.008619 0.309026 -0.001266 -0.107203 0.064423 0.561155 3C 1dz2 0.023329 0.000037 0.012616 0.035732 -0.001420 -0.013742 3C 1dxz 0.019895 0.002071 -0.011699 -0.044984 0.004319 -0.009957 3C 1dyz -0.000845 -0.022210 -0.018352 -0.010848 0.033932 0.003361 3C 1dx2y2 0.014189 -0.014190 -0.012512 -0.003351 -0.018785 -0.017067 3C 1dxy 0.000263 0.021209 0.022636 -0.011991 0.014012 -0.007193 3C 2dz2 0.048103 -0.005178 -0.060683 -0.022389 0.049290 0.152704 3C 2dxz 0.118230 -0.003108 0.055840 -0.079999 0.179433 -0.082561 3C 2dyz -0.068762 0.136019 -0.011558 -0.000976 -0.216450 0.346095 3C 2dx2y2 -0.123048 0.145444 0.014871 -0.008699 -0.161393 0.251348 3C 2dxy -0.075856 0.084318 -0.018915 -0.163944 -0.141201 0.181441 3C 1f0 -0.019901 0.021210 0.016106 -0.040772 -0.049873 -0.028095 3C 1f+1 -0.002340 -0.009884 -0.000293 0.058012 -0.025725 -0.015002 3C 1f-1 -0.017732 -0.010569 -0.011753 0.019155 0.025707 0.029805 3C 1f+2 -0.024176 0.006195 0.004249 0.022422 -0.072816 -0.013675 3C 1f-2 -0.006551 0.010465 0.003844 -0.043050 0.013973 0.019137 3C 1f+3 0.002832 0.009790 -0.003994 -0.075005 0.032223 -0.015495 3C 1f-3 0.028233 0.002307 -0.005469 -0.030659 0.020845 0.012864 4C 1s -0.001395 -0.002193 -0.000707 0.000757 0.002446 -0.014679 4C 2s -0.004266 -0.007317 -0.001413 0.002324 0.003877 -0.050551 4C 3s 0.014309 0.125108 0.181236 -0.001337 -0.347946 1.270685 4C 4s 0.098865 -0.492123 -0.932408 -0.067520 1.607858 -5.333773 4C 5s -0.587443 0.188349 -0.422397 -0.052488 1.107245 -2.078102 4C 1pz 0.097301 -0.090922 0.098154 -0.009847 -0.347623 0.209352 4C 1px 0.072560 0.059806 -0.005825 -0.072331 -0.068181 0.035440 4C 1py -0.033271 -0.020321 0.011754 -0.000098 -0.112767 -0.057036 4C 2pz -0.344812 0.682356 -0.403539 -0.053147 2.174333 -0.868142 4C 2px -0.444730 -0.363477 -0.212367 0.669123 0.045751 0.268522 4C 2py -0.086470 0.225875 -0.179263 0.120643 0.839231 0.250265 4C 3pz -0.364820 1.217420 0.118534 -0.003160 -0.006775 1.814400 4C 3px -0.186495 -0.391141 0.501899 -0.138582 0.087839 0.395784 4C 3py -0.250959 0.587030 0.253254 -0.049020 0.073275 1.079596 4C 1dz2 -0.030996 0.003232 -0.015096 -0.010950 -0.003551 -0.014496 4C 1dxz -0.019418 -0.020876 0.012664 0.019378 0.012663 -0.006155 4C 1dyz 0.018689 -0.008572 0.007151 0.013059 -0.001915 0.017150 4C 1dx2y2 -0.024482 -0.003569 0.006207 0.026741 -0.017312 -0.013562 4C 1dxy -0.000511 -0.007822 0.005807 -0.035355 -0.004628 -0.003178 4C 2dz2 0.118223 -0.164496 0.150509 -0.142098 -0.334478 -0.091862 4C 2dxz -0.029480 -0.039390 -0.052411 0.188280 -0.626761 0.534636 4C 2dyz 0.088324 -0.114906 -0.029587 -0.187801 -0.173931 -0.397202 4C 2dx2y2 -0.084828 0.099575 -0.162140 -0.194890 0.499247 -0.497926 4C 2dxy -0.061893 -0.008953 -0.165528 0.585998 0.021220 -0.153522 4C 1f0 0.041781 0.005744 0.012034 -0.019162 -0.034929 0.064055 4C 1f+1 0.036022 -0.003480 0.028455 0.014801 -0.042019 0.077443 4C 1f-1 0.000643 0.014949 0.015515 0.009320 -0.035355 0.081550 4C 1f+2 0.023346 0.010162 -0.016318 -0.002964 0.037755 -0.062893 4C 1f-2 -0.015009 -0.007249 0.012031 -0.012309 -0.014650 0.046286 4C 1f+3 0.021792 0.012828 -0.004951 -0.032145 0.008548 -0.024168 4C 1f-3 -0.024927 0.015167 0.000251 -0.018319 -0.027501 0.046029 5C 1s 0.002396 0.002227 0.000398 -0.002040 0.001993 0.007305 5C 2s 0.006603 0.007224 0.001896 -0.006709 0.002629 0.026685 5C 3s -0.139785 -0.117525 0.118469 0.195170 -0.367391 -0.915385 5C 4s 0.465867 0.430691 -0.730526 -0.856486 1.788253 4.178858 5C 5s 0.819479 -0.117151 -0.252459 -0.444199 0.958815 1.908015 5C 1pz 0.035504 0.015964 0.005383 -0.004767 -0.106737 -0.039183 5C 1px -0.073075 0.052858 0.088669 -0.072208 -0.057049 -0.045131 5C 1py 0.169468 -0.042734 -0.023875 -0.063112 0.309683 0.041697 5C 2pz 0.008418 -0.256232 0.013842 -0.172282 0.791014 -0.037556 5C 2px 0.645823 -0.079091 -0.489126 0.749752 0.366396 0.255777 5C 2py -0.720679 0.416760 0.124857 0.352598 -1.846723 -0.057023 5C 3pz 0.099002 -0.477431 0.175542 0.233307 -0.198962 -0.736300 5C 3px 0.219067 -0.920946 -0.558676 -0.005777 -0.289293 -0.389796 5C 3py -0.255515 0.934355 -0.105477 -0.355690 0.399809 1.184402 5C 1dz2 -0.032283 -0.001856 -0.002716 0.021792 0.012408 0.019536 5C 1dxz -0.009103 0.000675 -0.009675 -0.038258 0.019503 0.004504 5C 1dyz 0.020976 -0.011086 -0.008172 0.001210 0.001110 -0.008804 5C 1dx2y2 -0.025482 -0.014388 -0.012093 0.001610 -0.009385 0.017945 5C 1dxy -0.001891 0.012100 0.017691 -0.027936 0.005089 0.000798 5C 2dz2 -0.100777 -0.060899 0.058448 -0.310975 -0.105328 -0.345556 5C 2dxz -0.093150 0.139876 0.066359 0.580176 -0.389927 -0.084634 5C 2dyz 0.079763 -0.010664 0.073333 0.282034 -0.039053 -0.458110 5C 2dx2y2 0.289650 -0.008961 -0.087571 0.158005 0.568425 0.341226 5C 2dxy -0.002999 -0.252040 -0.069852 -0.166729 0.255888 -0.127207 5C 1f0 0.016114 -0.003179 -0.013315 0.029393 -0.003397 0.025365 5C 1f+1 0.024619 0.007677 0.022334 -0.019928 -0.021074 -0.037063 5C 1f-1 -0.028876 -0.005462 -0.009586 -0.005104 -0.003783 0.009289 5C 1f+2 -0.015759 0.005263 -0.011272 -0.029769 0.034358 0.047503 5C 1f-2 -0.005747 0.011438 0.002097 -0.009641 0.039504 0.058054 5C 1f+3 -0.032701 -0.006172 0.017271 0.029538 -0.050908 -0.066382 5C 1f-3 0.052347 -0.002261 -0.011014 -0.006390 0.035713 0.047397 6C 1s 0.002388 0.001666 0.000174 0.002111 0.002129 -0.007140 6C 2s 0.006536 0.005385 0.001150 0.007204 0.003098 -0.026090 6C 3s -0.133224 -0.091056 0.137921 -0.203221 -0.382574 0.888738 6C 4s 0.430193 0.345184 -0.809819 0.896546 1.854645 -4.043102 6C 5s 0.804123 -0.154890 -0.294057 0.392864 0.999859 -1.931202 6C 1pz -0.035497 -0.016615 -0.006357 -0.010430 0.108165 -0.037685 6C 1px 0.069770 -0.053076 -0.091518 -0.065773 0.048301 -0.068428 6C 1py -0.171065 0.043738 0.023148 -0.038511 -0.313549 0.048241 6C 2pz -0.021579 0.254762 -0.013139 -0.091950 -0.814925 -0.064971 6C 2px -0.622060 0.077451 0.509623 0.690643 -0.268800 0.527066 6C 2py 0.736986 -0.420737 -0.120048 0.186298 1.870667 -0.099221 6C 3pz -0.114298 0.448237 -0.175322 0.282350 0.225507 -0.601229 6C 3px -0.221937 0.912245 0.556096 -0.023499 0.295529 -0.306463 6C 3py 0.277527 -0.890160 0.116429 -0.425182 -0.438964 0.964265 6C 1dz2 -0.032801 -0.000902 -0.004417 -0.021414 0.011511 -0.020597 6C 1dxz -0.008062 0.000817 -0.008249 0.037461 0.021422 -0.003094 6C 1dyz 0.020880 -0.011045 -0.007531 -0.001389 0.000780 0.008443 6C 1dx2y2 -0.025538 -0.014422 -0.012594 -0.000386 -0.009829 -0.018724 6C 1dxy -0.001188 0.011718 0.019234 0.026791 0.006795 -0.001783 6C 2dz2 -0.085845 -0.060428 0.081006 0.296599 -0.084041 0.370457 6C 2dxz -0.111937 0.145259 0.044501 -0.545569 -0.429454 0.049493 6C 2dyz 0.078254 0.000973 0.082027 -0.291199 -0.068866 0.390523 6C 2dx2y2 0.282725 -0.007075 -0.094203 -0.184701 0.547820 -0.424998 6C 2dxy 0.003478 -0.249804 -0.067146 0.125441 0.287854 0.191996 6C 1f0 -0.014547 0.003230 0.014377 0.027157 0.005412 0.025988 6C 1f+1 -0.025394 -0.007342 -0.024769 -0.018010 0.019266 -0.038493 6C 1f-1 0.028419 0.004971 0.009753 -0.007341 0.003695 0.009697 6C 1f+2 0.015662 -0.005069 0.011504 -0.030044 -0.036353 0.044328 6C 1f-2 0.006546 -0.011014 -0.000501 -0.008719 -0.041340 0.055051 6C 1f+3 0.032831 0.004629 -0.017279 0.028693 0.052873 -0.066557 6C 1f-3 -0.051429 0.003987 0.011376 -0.003957 -0.035881 0.045169 7C 1s -0.001346 -0.002606 0.000016 -0.000828 0.002367 0.014441 7C 2s -0.004141 -0.008620 0.000924 -0.002256 0.003617 0.049748 7C 3s 0.010551 0.136453 0.145019 -0.008109 -0.341769 -1.259847 7C 4s 0.118487 -0.500480 -0.820100 0.126562 1.582538 5.296561 7C 5s -0.584334 0.169515 -0.366077 0.082102 1.095099 2.129082 7C 1pz -0.099061 0.085282 -0.088111 -0.027000 0.346946 0.224527 7C 1px -0.072133 -0.060809 0.005835 -0.074181 0.054141 0.029798 7C 1py 0.033249 0.018769 -0.012688 0.001168 0.112407 -0.051774 7C 2pz 0.364559 -0.601515 0.309760 0.078028 -2.202853 -0.985899 7C 2px 0.437404 0.369316 0.235712 0.631432 0.088223 0.323069 7C 2py 0.092192 -0.181163 0.156980 0.135657 -0.821653 0.209420 7C 3pz 0.374870 -1.169603 -0.102397 -0.040375 -0.016588 1.585955 7C 3px 0.184807 0.399041 -0.520754 -0.114542 -0.120543 0.392257 7C 3py 0.256261 -0.551271 -0.254334 -0.060125 -0.099859 0.939082 7C 1dz2 -0.030403 0.003471 -0.013976 0.012357 -0.002804 0.012396 7C 1dxz -0.019775 -0.020513 0.011833 -0.020456 0.011101 0.006398 7C 1dyz 0.018222 -0.008682 0.006160 -0.014009 -0.002073 -0.017046 7C 1dx2y2 -0.025299 -0.003342 0.005483 -0.025221 -0.018269 0.015133 7C 1dxy 0.000706 -0.008447 0.008000 0.035398 -0.003753 0.000738 7C 2dz2 0.119815 -0.147723 0.144689 0.156796 -0.294296 0.083682 7C 2dxz -0.021036 -0.022590 -0.087808 -0.136877 -0.683099 -0.581519 7C 2dyz 0.092865 -0.107985 -0.021811 0.204167 -0.167509 0.366665 7C 2dx2y2 -0.082751 0.084690 -0.132838 0.194533 0.503597 0.507153 7C 2dxy -0.062766 -0.006791 -0.190917 -0.554367 -0.042602 0.159568 7C 1f0 -0.041824 -0.005539 -0.011042 -0.019455 0.033098 0.064823 7C 1f+1 -0.036021 0.002592 -0.025518 0.015750 0.042548 0.076314 7C 1f-1 -0.000165 -0.012911 -0.015219 0.010443 0.034455 0.079666 7C 1f+2 -0.023529 -0.009428 0.014688 -0.002738 -0.038434 -0.064918 7C 1f-2 0.015039 0.007993 -0.012321 -0.012686 0.013881 0.047727 7C 1f+3 -0.021994 -0.011862 0.002437 -0.030104 -0.010974 -0.023446 7C 1f-3 0.024804 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-0.016358 0.205185 -0.216853 -0.158744 -0.061688 0.081258 33O 1f0 0.004566 0.002216 -0.000529 0.005129 0.006663 0.009849 33O 1f+1 0.003416 0.006027 -0.007604 0.005372 0.008568 0.014840 33O 1f-1 -0.000404 0.001237 -0.001904 0.000420 -0.003824 0.000285 33O 1f+2 0.001574 -0.008173 0.005873 -0.002303 -0.013189 -0.020589 33O 1f-2 0.000589 0.004058 -0.003665 -0.000092 0.003395 0.003107 33O 1f+3 0.001203 -0.000860 0.002578 0.001802 -0.010248 -0.010896 33O 1f-3 -0.001600 0.001482 -0.002763 -0.002756 0.001029 0.002704 34O 1s -0.002500 -0.002570 -0.005018 -0.001118 0.000063 -0.001533 34O 2s -0.009033 -0.007081 -0.012346 -0.002263 -0.001450 -0.000724 34O 3s 0.078012 0.023101 0.000001 -0.014843 0.057237 -0.089838 34O 4s -0.215902 0.003233 0.266501 0.189380 -0.289164 0.458441 34O 5s -0.967382 0.270882 0.521918 0.372816 -1.106120 1.899888 34O 1pz -0.019955 -0.026164 -0.009710 -0.021345 0.025133 -0.030238 34O 1px 0.006321 0.001103 0.030439 0.001269 -0.003758 0.022812 34O 1py -0.036517 0.027724 0.033469 0.020839 -0.017483 -0.047212 34O 2pz 0.035213 -0.041390 -0.030722 -0.034300 -0.015977 -0.026290 34O 2px -0.210492 0.013059 0.196412 0.153584 -0.287321 0.436481 34O 2py 0.079610 0.028802 0.016900 -0.002937 0.105130 -0.069542 34O 3pz -0.208967 0.329740 0.203969 -0.336491 0.012006 -0.058837 34O 3px -0.488310 -0.021112 0.103404 -0.002430 -0.488194 0.874398 34O 3py -0.188396 -0.335714 -0.595588 -0.104078 -0.102242 -0.157171 34O 1dz2 0.002904 0.000798 0.002944 0.001764 0.003236 -0.000378 34O 1dxz 0.003450 0.003377 0.005696 0.001161 -0.001363 -0.000434 34O 1dyz -0.002341 0.003268 0.001720 -0.001069 0.002951 0.000413 34O 1dx2y2 0.005168 -0.002684 -0.001699 -0.002887 0.000470 -0.002420 34O 1dxy 0.002614 -0.004244 -0.004125 -0.003473 0.001099 0.002612 34O 2dz2 0.246870 0.035339 0.046143 -0.026034 0.106175 -0.111030 34O 2dxz -0.006237 0.177179 0.202389 -0.237218 -0.067343 -0.026518 34O 2dyz -0.064513 0.153305 0.109681 0.138864 0.170341 -0.161554 34O 2dx2y2 0.098377 -0.107596 0.020093 -0.081375 -0.166545 0.111231 34O 2dxy 0.038771 -0.189779 -0.265779 -0.156723 -0.023225 -0.134146 34O 1f0 -0.000147 0.001945 -0.000030 0.002443 0.000416 0.001074 34O 1f+1 0.009904 -0.003826 -0.007184 0.002746 0.010456 -0.013371 34O 1f-1 -0.004748 0.000518 0.003020 -0.000746 0.000433 0.000099 34O 1f+2 0.000163 0.003485 0.002351 -0.002023 0.001234 -0.001028 34O 1f-2 -0.001450 0.002094 0.000984 -0.001872 0.001257 0.001589 34O 1f+3 0.004545 -0.002981 -0.008896 -0.003472 0.007697 -0.014439 34O 1f-3 -0.001238 0.004383 0.009426 0.004099 -0.004937 0.009365 35O 1s 0.002590 -0.004691 0.003268 -0.000536 0.000495 -0.002597 35O 2s 0.008490 -0.012155 0.009900 -0.000017 -0.000145 -0.009697 35O 3s -0.054991 0.018237 -0.055065 -0.037746 0.047113 0.099697 35O 4s 0.105475 0.176004 0.074375 0.259115 -0.248877 -0.230229 35O 5s 0.550781 -0.257295 0.674680 0.497585 -1.030625 -1.438918 35O 1pz -0.034172 -0.021815 0.007111 -0.025510 0.040507 -0.011607 35O 1px -0.026513 0.007757 -0.004387 -0.003676 -0.003089 0.038515 35O 1py 0.024240 0.019511 0.015715 -0.013043 0.012612 -0.065599 35O 2pz 0.038670 -0.063140 0.072779 -0.006678 -0.067829 -0.064642 35O 2px 0.118247 0.077444 0.092427 0.194077 -0.226483 -0.260560 35O 2py 0.011339 -0.002725 0.091296 0.058009 -0.110468 -0.111617 35O 3pz -0.178670 0.680589 -0.488635 0.137777 -0.050942 -0.005998 35O 3px 0.127791 -0.202826 0.504646 0.268051 -0.219471 -0.701631 35O 3py 0.346028 0.213814 -0.103342 -0.183068 -0.294132 -0.388123 35O 1dz2 0.004255 -0.001130 0.000568 0.001500 -0.001488 0.000066 35O 1dxz 0.004288 0.005070 -0.005773 0.003045 -0.003217 0.003372 35O 1dyz -0.001480 -0.000279 0.000785 0.002819 -0.002209 0.002152 35O 1dx2y2 0.003456 -0.004223 0.003253 -0.002512 -0.000164 -0.001958 35O 1dxy -0.002640 -0.000127 -0.000673 -0.001210 -0.003263 0.000504 35O 2dz2 0.200381 -0.044404 -0.011138 0.032648 0.006188 -0.091920 35O 2dxz 0.129525 0.308721 -0.272642 0.189017 -0.038523 0.102444 35O 2dyz -0.121759 -0.005679 0.056111 -0.002722 -0.087337 -0.163098 35O 2dx2y2 0.073337 -0.164453 0.217999 0.158150 0.036712 0.026264 35O 2dxy 0.063563 0.042491 0.062053 -0.124878 -0.163507 -0.231240 35O 1f0 0.003131 -0.003580 0.003779 -0.004281 0.003376 0.003473 35O 1f+1 0.000877 -0.004439 -0.001149 -0.005620 0.006029 0.010653 35O 1f-1 -0.000938 -0.004446 0.002984 -0.002611 0.002529 0.004045 35O 1f+2 0.003849 0.005758 -0.003507 -0.001103 -0.001762 -0.004235 35O 1f-2 0.000278 0.003466 0.000388 0.002540 -0.001860 -0.000467 35O 1f+3 -0.002282 0.000586 -0.001285 -0.003639 0.001374 0.004604 35O 1f-3 -0.006459 -0.005289 -0.001340 -0.001377 0.013237 0.013120 348 349 350 351 352 353 1.91992 1.92136 1.94638 1.94786 1.94815 1.95410 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000347 0.000096 0.002524 0.002252 0.001204 -0.000720 0Cu 2s 0.000279 -0.000205 -0.007166 -0.004091 -0.002718 0.001578 0Cu 3s 0.005151 0.000937 0.022223 0.023625 0.011744 -0.007104 0Cu 4s -0.011403 -0.000265 0.050876 0.011057 0.013610 -0.007508 0Cu 5s 0.005522 0.009503 -0.200104 -0.281595 -0.294142 0.096283 0Cu 6s -0.018783 -0.032524 0.408752 0.237276 0.212334 -0.069879 0Cu 1pz 0.026864 0.010095 0.013616 -0.007755 0.019109 -0.009690 0Cu 1px 0.017070 0.005019 -0.029285 -0.006369 0.003180 -0.003427 0Cu 1py -0.005783 -0.003983 -0.025001 0.002677 0.010391 0.006044 0Cu 2pz -0.106558 -0.038479 -0.049393 0.031419 -0.073071 0.029541 0Cu 2px -0.064727 -0.018787 0.101982 0.023133 -0.013277 0.010481 0Cu 2py 0.023683 0.014566 0.095562 -0.004880 -0.034667 -0.022063 0Cu 3pz 0.225890 0.064331 0.066416 -0.073670 0.123346 0.028330 0Cu 3px 0.111718 0.028051 -0.096994 -0.031320 0.031816 0.011369 0Cu 3py -0.057016 -0.016946 -0.168895 -0.049171 0.005061 0.023343 0Cu 1dz2 0.010949 -0.026540 0.011733 0.011026 0.006696 -0.002277 0Cu 1dxz -0.012181 -0.006717 0.019585 0.002138 0.011484 -0.003189 0Cu 1dyz -0.003755 -0.007653 0.007474 -0.001932 -0.001497 -0.004278 0Cu 1dx2y2 0.008929 -0.011035 -0.033518 0.005422 0.004037 -0.005384 0Cu 1dxy 0.006391 -0.006835 -0.016256 -0.004141 -0.005911 0.008296 0Cu 2dz2 0.010034 -0.015531 0.003403 0.002536 -0.004280 0.003048 0Cu 2dxz -0.011686 0.000862 0.002684 0.003900 0.010279 -0.010844 0Cu 2dyz -0.002869 -0.017742 0.001179 -0.002163 -0.002598 -0.010863 0Cu 2dx2y2 -0.005541 -0.004107 -0.008723 -0.007944 -0.000847 -0.007290 0Cu 2dxy 0.008292 -0.011047 -0.003790 0.010780 0.006243 0.003652 0Cu 3dz2 -0.121598 0.217426 -0.084426 -0.057894 0.037623 -0.042713 0Cu 3dxz 0.139305 -0.004047 -0.109186 -0.026551 -0.155149 0.138134 0Cu 3dyz -0.004044 0.252876 -0.043406 0.049180 0.037472 0.125833 0Cu 3dx2y2 0.010342 0.062135 0.191417 0.069805 0.012685 0.093322 0Cu 3dxy -0.099625 0.146789 0.127288 -0.088213 -0.071758 -0.063140 0Cu 4pz -0.788367 0.079956 -0.161433 0.599036 -0.075962 -0.969404 0Cu 4px -0.298869 0.060554 -0.093259 0.125038 -0.074720 -0.430093 0Cu 4py 0.266014 -0.168388 0.507032 0.825651 0.674971 0.378891 0Cu 4dz2 -0.153100 -0.433391 -0.375347 -0.278725 0.165190 -0.626592 0Cu 4dxz 0.439375 0.125487 -0.419162 -0.150428 -0.535634 0.729856 0Cu 4dyz 0.260260 -1.453484 -0.089524 -0.295048 0.147341 -0.241993 0Cu 4dx2y2 0.154180 -0.255616 0.670132 0.347178 0.207010 0.317480 0Cu 4dxy -0.144239 -0.454369 0.373343 -0.636068 -0.438483 -0.466541 0Cu 1f0 -0.003289 -0.001245 -0.002592 -0.002981 -0.001738 -0.000875 0Cu 1f+1 0.003794 0.001416 -0.000157 -0.005435 0.002974 0.002945 0Cu 1f-1 0.006505 0.000563 -0.004697 -0.006568 0.001840 0.004978 0Cu 1f+2 -0.011165 -0.003136 -0.003253 0.004249 -0.007720 -0.005113 0Cu 1f-2 -0.003799 0.001011 -0.007488 -0.002788 -0.004203 0.000524 0Cu 1f+3 0.007067 0.000646 0.004031 -0.000771 0.004445 0.003476 0Cu 1f-3 -0.000966 -0.001295 -0.005652 -0.003774 -0.001781 -0.000477 1Cu 1s -0.000280 0.000157 -0.003092 0.000156 0.002007 -0.000608 1Cu 2s -0.000361 -0.000711 0.008588 -0.000374 -0.003338 0.001296 1Cu 3s -0.004368 0.000923 -0.027505 0.001486 0.021552 -0.006065 1Cu 4s 0.011317 0.005794 -0.057381 0.001882 0.004827 -0.005723 1Cu 5s -0.024991 -0.010826 0.322728 -0.172154 -0.302830 0.089245 1Cu 6s 0.038521 -0.011342 -0.473550 0.077201 0.196772 -0.080837 1Cu 1pz 0.027184 0.001205 0.014605 -0.017500 0.003147 0.010551 1Cu 1px 0.017181 0.002312 -0.028998 -0.008713 -0.001091 0.006467 1Cu 1py -0.007835 0.003643 -0.021469 -0.013204 -0.008012 -0.009258 1Cu 2pz -0.107350 -0.006271 -0.053425 0.068664 -0.013752 -0.033104 1Cu 2px -0.065008 -0.008759 0.100660 0.033001 0.003564 -0.021721 1Cu 2py 0.030830 -0.012941 0.083511 0.046571 0.024374 0.034959 1Cu 3pz 0.222957 0.029471 0.075653 -0.133483 0.044777 -0.019219 1Cu 3px 0.110437 0.017164 -0.093058 -0.055907 0.000291 0.005500 1Cu 3py -0.061765 0.011515 -0.164110 -0.039001 0.023521 -0.052275 1Cu 1dz2 0.000448 -0.027460 -0.013861 0.000560 0.009469 -0.001638 1Cu 1dxz 0.013813 -0.000395 -0.021329 0.006554 0.000026 -0.004094 1Cu 1dyz 0.006208 -0.005313 -0.007209 -0.002150 -0.002658 -0.003749 1Cu 1dx2y2 -0.003667 -0.014107 0.031700 0.005993 0.012450 -0.007744 1Cu 1dxy -0.003433 -0.008410 0.017133 -0.001693 -0.002847 0.009378 1Cu 2dz2 -0.003418 -0.018463 -0.004195 -0.004640 0.001433 0.004030 1Cu 2dxz 0.011126 0.006163 -0.004598 0.006587 0.005644 -0.012051 1Cu 2dyz 0.009416 -0.016107 -0.000185 -0.003515 -0.001357 -0.009484 1Cu 2dx2y2 0.006654 -0.002916 0.011264 0.001263 -0.005717 -0.007129 1Cu 2dxy -0.003355 -0.012471 0.001575 0.004302 0.011720 0.003235 1Cu 3dz2 0.030232 0.238596 0.093523 0.058151 -0.032590 -0.057833 1Cu 3dxz -0.130818 -0.066334 0.126960 -0.102757 -0.041142 0.154441 1Cu 3dyz -0.088726 0.225980 0.030224 0.042923 0.044033 0.111619 1Cu 3dx2y2 -0.033557 0.062996 -0.207461 -0.017290 0.027492 0.102379 1Cu 3dxy 0.033946 0.159302 -0.098917 -0.071757 -0.115957 -0.065972 1Cu 4pz -0.703946 -0.387245 -0.161550 0.325395 -0.634802 0.908468 1Cu 4px -0.250591 -0.162989 -0.104345 0.146358 -0.144678 0.384123 1Cu 4py 0.143505 0.185780 0.720666 -0.440860 -0.831926 -0.232697 1Cu 4dz2 0.303317 -0.365065 0.409077 0.192369 -0.109120 -0.664767 1Cu 4dxz -0.457437 -0.087740 0.467317 -0.316733 -0.230910 0.754553 1Cu 4dyz 0.307763 -1.447771 0.077739 0.175379 -0.197125 -0.271674 1Cu 4dx2y2 -0.045648 -0.246667 -0.770433 0.045374 0.218390 0.336085 1Cu 4dxy 0.284599 -0.388102 -0.208828 -0.372709 -0.711680 -0.469247 1Cu 1f0 -0.003298 0.000274 -0.002973 0.000776 0.002845 0.000053 1Cu 1f+1 0.003930 0.000357 -0.000228 -0.004526 0.004594 -0.002174 1Cu 1f-1 0.005983 0.002522 -0.004601 -0.004573 0.004983 -0.005531 1Cu 1f+2 -0.010961 -0.001273 -0.004052 0.008616 -0.002827 0.003697 1Cu 1f-2 -0.003014 -0.001543 -0.008041 0.002406 0.002583 -0.002044 1Cu 1f+3 0.006501 0.001754 0.004494 -0.004428 0.000314 -0.001830 1Cu 1f-3 -0.001286 0.001139 -0.006239 0.000172 0.003130 -0.000495 2C 1s -0.010437 0.008918 -0.001356 -0.002627 0.003868 0.001277 2C 2s -0.041475 0.033518 -0.003203 -0.005830 0.012254 0.005157 2C 3s 0.709364 -0.644412 -0.109395 -0.261952 0.070733 -0.144535 2C 4s -2.463897 2.697958 0.760800 1.776444 -0.909754 0.704482 2C 5s -1.756329 2.931335 0.103956 0.305261 0.805148 0.801870 2C 1pz 0.117934 0.011008 0.042683 0.081270 -0.150635 -0.060624 2C 1px 0.007119 -0.050810 0.045989 0.124054 0.019947 0.146159 2C 1py 0.060225 -0.134733 0.016678 0.010823 0.048714 0.040833 2C 2pz -1.232314 0.919005 0.325525 0.795654 -0.053863 0.495734 2C 2px -0.207350 0.339163 -0.128773 -0.341800 -0.392714 -0.419456 2C 2py -0.653062 1.123211 0.210356 0.557955 -0.588315 0.066864 2C 3pz -0.717624 0.992251 0.094134 0.205502 0.082916 0.270793 2C 3px -0.180575 0.233798 0.044620 0.042876 0.076540 -0.044154 2C 3py -0.374235 0.445274 0.032492 0.145416 0.099925 0.146964 2C 1dz2 0.025185 -0.004393 0.002406 -0.031828 0.003293 -0.015677 2C 1dxz 0.006832 0.017219 -0.015574 -0.002779 0.005638 0.022999 2C 1dyz 0.024154 -0.054745 -0.029782 -0.066307 0.030580 -0.035357 2C 1dx2y2 0.009042 0.022128 0.008044 -0.004586 -0.013688 -0.024558 2C 1dxy 0.005850 -0.030577 -0.028913 0.004830 0.044290 0.066987 2C 2dz2 -0.405369 0.338565 0.182361 0.405322 -0.032675 0.156597 2C 2dxz -0.146772 0.190054 -0.003591 0.005814 -0.221819 -0.014408 2C 2dyz -0.539405 0.596811 0.190754 0.479008 -0.285266 0.153301 2C 2dx2y2 0.101880 -0.200366 -0.065760 -0.145517 0.088120 -0.041904 2C 2dxy -0.125785 0.079839 0.022753 0.011665 -0.158179 -0.020101 2C 1f0 0.006174 0.048577 0.027318 -0.001990 -0.044842 -0.077932 2C 1f+1 -0.017771 -0.038208 -0.015526 0.006882 0.029921 0.067162 2C 1f-1 -0.025464 0.049595 0.034822 0.095084 -0.047070 0.053051 2C 1f+2 0.027666 0.006514 -0.013824 -0.000420 0.009814 0.043602 2C 1f-2 -0.011041 0.061968 0.027485 0.054177 -0.072868 0.006375 2C 1f+3 0.011283 0.007613 -0.014460 -0.060179 -0.014996 -0.048313 2C 1f-3 -0.024273 -0.009813 0.005245 0.012901 -0.009260 -0.015406 3C 1s -0.005717 -0.011709 0.001119 -0.004293 0.000907 -0.001149 3C 2s -0.024863 -0.045104 0.000528 -0.014491 0.002073 -0.005586 3C 3s 0.395357 0.869180 0.274218 0.025433 0.182513 0.156986 3C 4s -1.121082 -3.519627 -1.591102 0.403217 -1.234209 -0.721563 3C 5s -1.328041 -3.469697 -0.219161 -0.918482 0.083709 -0.777988 3C 1pz -0.095543 0.097203 0.041917 -0.085480 -0.028797 0.103138 3C 1px -0.022544 0.042709 -0.008107 0.091376 0.139922 -0.087140 3C 1py -0.216429 -0.065058 0.096881 -0.117127 0.114666 0.008587 3C 2pz 0.130570 -1.059570 -0.555695 0.456438 -0.256123 -0.566661 3C 2px 0.055136 -0.706895 -0.386483 -0.172391 -0.733499 0.391069 3C 2py 1.055898 1.433778 0.534770 0.023053 0.286043 0.334517 3C 3pz -0.258970 -0.490064 -0.099867 -0.171592 -0.009391 -0.058618 3C 3px -0.109153 -0.384646 -0.070222 -0.113936 -0.134289 -0.149728 3C 3py 0.395389 1.198719 0.206737 0.130832 0.099266 0.260825 3C 1dz2 0.005078 -0.004706 0.002307 -0.020789 -0.050334 0.019308 3C 1dxz 0.004325 0.023698 -0.016563 0.030195 0.054839 -0.027703 3C 1dyz 0.002983 -0.062713 -0.055641 0.044208 -0.023305 -0.024547 3C 1dx2y2 -0.015922 0.008578 -0.029772 0.016502 0.014911 -0.010445 3C 1dxy -0.002082 -0.038438 -0.010146 0.011349 -0.022118 -0.008391 3C 2dz2 0.194708 0.158631 0.092017 0.013946 0.069898 -0.044235 3C 2dxz 0.029033 -0.289299 -0.150500 0.059178 -0.144994 0.005211 3C 2dyz 0.267427 0.660150 0.357778 -0.164984 0.229541 0.259459 3C 2dx2y2 0.213074 0.453423 0.214987 -0.082648 0.162155 0.191270 3C 2dxy 0.093707 0.476895 0.309611 -0.045290 0.254001 -0.088974 3C 1f0 -0.039782 0.048522 0.024933 -0.000853 0.083853 -0.021480 3C 1f+1 -0.029224 -0.005681 -0.013007 -0.020345 -0.052706 0.031765 3C 1f-1 0.015824 -0.034773 -0.016147 0.007187 -0.034968 0.014530 3C 1f+2 -0.017632 0.071860 0.060256 -0.048020 0.061903 0.036007 3C 1f-2 0.027370 0.001020 0.006169 0.021173 0.031167 -0.025633 3C 1f+3 -0.025013 -0.031411 -0.071964 0.076839 0.061200 -0.046125 3C 1f-3 0.041963 -0.008130 -0.027556 0.039180 0.016478 -0.007616 4C 1s 0.010594 -0.001958 -0.003568 -0.006768 0.002355 -0.000577 4C 2s 0.037938 -0.006345 -0.012704 -0.024639 0.010405 -0.002182 4C 3s -0.975607 0.112943 0.076702 0.260468 0.037491 0.003974 4C 4s 4.186580 -0.473679 0.019026 -0.667391 -0.515677 0.027644 4C 5s 1.498749 1.424716 -0.089953 0.155000 -0.257926 0.453222 4C 1pz 0.060985 -0.225892 -0.182088 -0.268891 0.145461 -0.016811 4C 1px 0.011036 -0.054481 0.151694 0.113334 0.220706 -0.201533 4C 1py 0.028061 -0.122628 -0.006292 -0.117660 0.148318 -0.093186 4C 2pz -0.594788 1.761083 1.355375 2.051232 -0.483915 -0.141714 4C 2px -0.124541 0.384500 -1.583095 -1.395135 -2.651551 2.252052 4C 2py -0.421599 1.017948 0.072267 0.646613 -1.152535 0.808944 4C 3pz -1.680697 3.840907 -0.107035 0.016136 1.020923 0.758132 4C 3px -0.347413 0.742961 -0.158233 0.137933 0.016262 0.832022 4C 3py -1.141364 2.623657 -0.058704 -0.017637 0.665510 0.786471 4C 1dz2 -0.010496 -0.032459 -0.007085 -0.026898 0.021266 0.005998 4C 1dxz -0.001968 -0.008429 -0.014511 -0.017860 0.003253 -0.014327 4C 1dyz 0.016868 -0.004672 -0.011967 -0.034376 0.003411 -0.018080 4C 1dx2y2 -0.006083 0.009110 0.007612 -0.004137 0.000036 -0.019339 4C 1dxy 0.002096 -0.015463 -0.022322 0.004642 0.025263 0.034963 4C 2dz2 0.158817 -0.488456 0.221580 0.007410 0.859980 -0.452430 4C 2dxz -0.111430 -0.391141 -0.699218 -0.940584 -0.744544 0.420936 4C 2dyz 0.530410 -0.433040 -0.221925 -0.390370 0.237232 0.003257 4C 2dx2y2 0.205312 0.301927 0.036795 0.209101 -0.240864 0.350036 4C 2dxy 0.308406 0.170685 -0.320100 -0.606166 -0.819336 0.033137 4C 1f0 -0.026749 0.000915 -0.005084 -0.005085 0.009822 0.031448 4C 1f+1 -0.042039 0.014226 0.005498 -0.015385 0.014913 -0.023583 4C 1f-1 -0.057378 0.012125 0.004265 -0.008106 0.032173 -0.030717 4C 1f+2 0.052970 0.010620 0.026230 0.020206 0.005790 -0.026200 4C 1f-2 -0.025148 -0.003010 -0.026272 0.005987 0.006357 0.030363 4C 1f+3 0.002511 -0.005171 0.012184 0.013691 0.038963 0.014616 4C 1f-3 -0.036422 -0.023178 0.002535 0.029738 0.042978 -0.015806 5C 1s 0.016237 0.006392 0.006962 0.000659 0.000049 0.001667 5C 2s 0.055677 0.022239 0.026032 0.001151 0.001849 0.005724 5C 3s -1.184720 -0.500766 -0.377293 -0.103886 0.134305 -0.152071 5C 4s 4.699526 2.152164 1.233117 0.522963 -0.757097 0.666561 5C 5s 2.089789 -0.783826 0.433696 -0.015930 -0.547410 -0.189965 5C 1pz 0.065820 0.132513 0.017677 0.039327 0.105858 0.068093 5C 1px -0.081238 0.113453 0.284903 -0.128014 -0.057135 -0.198263 5C 1py 0.164824 -0.228584 -0.129154 0.149597 -0.262069 -0.113073 5C 2pz -0.433319 -0.965928 0.153334 -0.231707 -1.072098 -0.973501 5C 2px 0.923947 -1.137690 -2.788424 1.308893 0.954771 2.621152 5C 2py -0.498567 1.801799 0.703303 -0.650250 1.727247 0.994272 5C 3pz -0.305351 -2.617741 0.221287 -0.687797 -0.277760 -0.583531 5C 3px -0.210525 -1.449298 -0.091949 -0.167430 0.583754 -0.156904 5C 3py 0.707025 4.259071 -0.193162 1.254739 0.126932 0.882239 5C 1dz2 -0.013148 -0.017725 0.000068 -0.010458 -0.019598 0.012847 5C 1dxz -0.009145 0.004371 -0.018780 0.015658 0.039723 -0.021756 5C 1dyz 0.007842 -0.009580 -0.025596 0.019478 -0.017196 -0.007715 5C 1dx2y2 -0.006431 -0.025738 -0.025059 0.011906 -0.001369 -0.013675 5C 1dxy 0.003490 -0.015339 -0.012098 0.026226 0.007259 -0.006048 5C 2dz2 -0.466227 -0.034156 0.048696 0.007005 0.187317 -0.475996 5C 2dxz -0.061053 0.132569 -0.113279 -0.175689 0.107284 0.642472 5C 2dyz -0.271006 -0.575158 -0.699027 0.208122 -0.071325 0.365783 5C 2dx2y2 0.604989 -0.744077 -0.724277 0.275265 -0.289874 0.555541 5C 2dxy -0.291198 -0.167825 0.585453 -0.219568 -0.601894 -1.108507 5C 1f0 0.023635 0.014314 -0.015652 -0.009017 -0.017189 0.041238 5C 1f+1 -0.046172 0.007110 0.001000 -0.014098 0.020692 -0.036962 5C 1f-1 -0.025023 -0.014639 -0.011877 -0.001958 0.030387 0.007010 5C 1f+2 0.049472 0.021335 0.008629 0.034586 -0.011667 -0.022993 5C 1f-2 0.040975 0.010971 0.038313 -0.011145 -0.049012 -0.015839 5C 1f+3 -0.084430 -0.021666 0.021332 -0.044077 -0.011217 -0.018913 5C 1f-3 0.059649 0.028726 0.000310 -0.004272 -0.025922 0.003528 6C 1s -0.017710 0.000384 -0.006885 -0.000349 -0.000055 -0.000040 6C 2s -0.060788 0.001722 -0.025948 0.000395 -0.001178 -0.000804 6C 3s 1.306410 -0.079191 0.354375 0.156186 -0.032618 -0.064906 6C 4s -5.246509 0.492872 -1.116452 -0.830799 0.210107 0.389183 6C 5s -1.681721 -1.390631 -0.338124 -0.578521 -0.120162 -0.261079 6C 1pz 0.106618 -0.093967 0.045080 -0.103008 -0.055831 -0.051225 6C 1px -0.025240 -0.137732 0.241232 0.087941 0.166393 0.214219 6C 1py 0.072860 0.268660 -0.155435 0.288180 -0.113613 0.043674 6C 2pz -0.728986 0.711334 -0.121619 1.141914 0.426982 0.782033 6C 2px 0.349297 1.441222 -2.225759 -1.300619 -1.720725 -2.697722 6C 2py 0.178146 -1.830561 0.936618 -1.882365 0.407330 -0.540491 6C 3pz -1.271331 2.346463 0.130213 0.235218 0.701446 0.624071 6C 3px -0.783512 1.321500 0.004828 -0.558805 0.001441 0.245473 6C 3py 2.275222 -3.753529 -0.081988 -0.023537 -1.189587 -0.978391 6C 1dz2 0.017774 -0.010383 0.003562 -0.015853 -0.016539 0.015154 6C 1dxz 0.008280 0.007362 0.012652 0.033467 0.027989 -0.025801 6C 1dyz -0.003259 -0.012316 0.025383 -0.018392 0.019690 0.000398 6C 1dx2y2 0.016043 -0.020331 0.023455 -0.003656 0.015113 -0.010871 6C 1dxy 0.003434 -0.014835 0.007601 0.000232 0.028152 -0.003296 6C 2dz2 0.453819 0.126658 -0.043094 0.094704 0.061245 -0.468977 6C 2dxz 0.005033 0.133016 0.065772 0.248588 -0.177664 0.595194 6C 2dyz 0.483091 -0.464926 0.624410 0.009317 0.251300 0.480723 6C 2dx2y2 -0.280231 -0.903140 0.668704 -0.180447 0.275259 0.654962 6C 2dxy 0.301751 -0.042969 -0.372937 -0.757643 -0.364117 -1.013372 6C 1f0 0.027872 -0.005012 -0.016371 0.006657 0.013019 -0.041143 6C 1f+1 -0.040539 -0.022142 0.000329 -0.017744 0.007427 0.036647 6C 1f-1 -0.030155 0.003706 -0.007145 -0.030804 -0.005910 -0.000333 6C 1f+2 0.054423 -0.004436 0.008500 0.022360 -0.032606 0.021023 6C 1f-2 0.045383 0.000343 0.026335 0.050806 0.025938 0.015011 6C 1f+3 -0.086125 -0.007976 0.013810 0.006238 0.048579 0.018689 6C 1f-3 0.067645 -0.006918 -0.005236 0.022299 0.009151 -0.003975 7C 1s -0.008817 -0.006856 0.003945 0.004864 -0.004644 -0.000155 7C 2s -0.031804 -0.023886 0.013626 0.019276 -0.016692 -0.000723 7C 3s 0.844180 0.557853 -0.101273 -0.089403 0.179761 -0.081128 7C 4s -3.636346 -2.364472 0.078373 -0.104001 -0.471307 0.432543 7C 5s -1.904332 0.627745 0.103688 -0.112139 0.167343 0.654860 7C 1pz -0.029565 0.228269 -0.174888 -0.213368 0.199488 0.044415 7C 1px -0.015967 0.046701 0.188017 -0.143011 -0.148378 0.193256 7C 1py -0.021845 0.126532 0.003487 -0.152385 0.077309 0.121122 7C 2pz 0.115248 -1.871888 1.378019 1.066127 -1.678101 -0.046638 7C 2px 0.111446 -0.350794 -2.013881 1.752817 1.841067 -2.187765 7C 2py 0.020980 -1.116821 -0.046287 1.131002 -0.312678 -0.942296 7C 3pz -0.071955 -4.275688 -0.046221 -1.056337 -0.081812 -0.592777 7C 3px -0.055616 -0.902205 -0.107547 -0.077629 -0.080064 -0.831481 7C 3py -0.052170 -2.934667 -0.009766 -0.722403 -0.004240 -0.666013 7C 1dz2 0.022794 -0.026706 0.005811 0.027201 -0.020997 0.002938 7C 1dxz 0.004576 -0.008383 0.016757 0.006827 -0.013459 -0.016570 7C 1dyz -0.014708 -0.009947 0.016272 0.009980 -0.029383 -0.020893 7C 1dx2y2 0.001815 0.009884 -0.005855 -0.002477 -0.003673 -0.018686 7C 1dxy 0.005627 -0.016327 0.014869 0.030656 0.011227 0.033857 7C 2dz2 0.065091 -0.501695 -0.353749 0.734072 0.204256 -0.457148 7C 2dxz 0.219804 -0.341583 0.867453 -0.370464 -1.005239 0.335223 7C 2dyz -0.315874 -0.635894 0.201989 0.352660 -0.269760 0.002516 7C 2dx2y2 -0.297542 0.169293 -0.029643 -0.211341 0.142915 0.411734 7C 2dxy -0.383356 -0.000651 0.513381 -0.578743 -0.697249 0.049121 7C 1f0 -0.023807 -0.014345 -0.001894 -0.013397 0.006053 -0.026931 7C 1f+1 -0.032734 -0.033860 0.003925 -0.011829 0.013258 0.031363 7C 1f-1 -0.047170 -0.037862 0.004843 -0.025509 0.003241 0.038174 7C 1f+2 0.052409 0.013917 0.027525 0.001374 -0.022367 0.017592 7C 1f-2 -0.024837 -0.009657 -0.022002 -0.010457 -0.008206 -0.029443 7C 1f+3 -0.000526 0.006681 0.020403 -0.034217 -0.017939 -0.011079 7C 1f-3 -0.043104 0.005343 0.012021 -0.030106 -0.035858 0.016762 8C 1s 0.009823 -0.009309 -0.000715 0.001508 -0.003942 -0.001559 8C 2s 0.040532 -0.034839 0.000853 0.004151 -0.013086 -0.006106 8C 3s -0.699301 0.690072 -0.299713 0.169217 0.019266 0.071489 8C 4s 2.373369 -2.933578 1.700947 -1.236529 0.369282 -0.202453 8C 5s 2.574888 -2.815118 0.243853 0.151189 -0.804182 -0.805564 8C 1pz -0.051357 -0.129654 0.030917 -0.004979 0.100546 -0.088207 8C 1px -0.007277 -0.048780 0.017330 -0.097876 -0.126233 0.098972 8C 1py -0.228145 -0.012046 0.098944 -0.125890 0.101736 0.026984 8C 2pz -0.279863 1.052311 -0.549015 0.389066 -0.488290 0.376286 8C 2px -0.206616 0.685212 -0.469252 0.559160 0.304297 -0.528956 8C 2py 1.530077 -0.988522 0.571464 -0.274272 -0.000577 -0.167952 8C 3pz -0.429222 0.377496 -0.108917 -0.026721 0.149967 0.045972 8C 3px -0.244653 0.323860 -0.099144 0.117335 0.120775 0.130063 8C 3py 0.828680 -0.998785 0.218374 -0.095184 -0.106819 -0.207603 8C 1dz2 -0.004630 -0.007070 0.006264 -0.039920 -0.032310 0.026734 8C 1dxz -0.010656 0.019723 0.006818 0.044566 0.046684 -0.032296 8C 1dyz 0.021414 -0.059011 0.053655 -0.030749 0.046732 -0.011483 8C 1dx2y2 0.012894 0.012342 0.025720 0.013152 0.024587 -0.006346 8C 1dxy 0.016114 -0.033872 0.011323 -0.024669 0.006745 -0.000416 8C 2dz2 -0.243907 0.081403 -0.096769 0.048888 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-0.001074 -0.002637 34O 1f+2 -0.001681 -0.002708 0.004397 -0.000872 0.003033 0.007192 34O 1f-2 0.003995 -0.003939 0.005886 -0.001088 0.002909 0.003069 34O 1f+3 -0.015450 -0.010874 0.011118 -0.000221 0.010609 0.013280 34O 1f-3 0.011295 0.003130 -0.005119 -0.000973 -0.005529 -0.006523 35O 1s -0.000668 -0.003933 0.002417 -0.002476 0.002870 -0.001373 35O 2s 0.000673 -0.011264 0.003301 -0.002650 0.009963 -0.007621 35O 3s -0.065697 0.038395 0.070968 -0.105290 -0.089906 0.113610 35O 4s 0.271260 0.073443 -0.481883 0.786834 0.279719 -0.355299 35O 5s 1.676053 -1.453207 -1.818122 1.144550 1.905334 -2.777837 35O 1pz 0.048891 0.034244 0.034075 -0.044895 -0.014837 -0.023383 35O 1px 0.012667 0.013404 -0.007659 0.023154 -0.004156 -0.030825 35O 1py -0.011357 0.029892 -0.007815 -0.014311 0.042300 0.022091 35O 2pz 0.018731 -0.038182 -0.028076 0.081091 0.043687 -0.091617 35O 2px 0.275717 -0.044358 -0.472656 0.487232 0.392250 -0.432140 35O 2py 0.125863 -0.062280 -0.175931 0.234650 0.176374 -0.237022 35O 3pz -0.027946 0.274077 0.299497 0.083543 -0.555426 0.337235 35O 3px 0.786824 -0.696928 -0.362600 1.049515 0.648110 -1.188655 35O 3py 0.209781 0.114931 -0.132828 0.451617 -0.231228 -0.655424 35O 1dz2 0.001499 -0.000084 -0.004459 0.005295 0.001861 -0.004329 35O 1dxz -0.002068 -0.000976 -0.003910 -0.000236 -0.000439 0.003109 35O 1dyz -0.001716 -0.001734 -0.000874 0.003794 0.004352 0.001789 35O 1dx2y2 -0.000160 0.004626 0.004061 -0.002245 -0.002815 0.003444 35O 1dxy -0.001577 0.002383 0.000916 -0.002432 -0.002633 0.002137 35O 2dz2 0.011268 0.086779 -0.018043 -0.177819 -0.015377 0.158540 35O 2dxz 0.023737 -0.076877 -0.134939 -0.012412 -0.065661 0.023140 35O 2dyz 0.204275 0.017572 -0.034952 -0.099365 0.128155 -0.106467 35O 2dx2y2 0.069348 0.038557 0.004017 0.259826 0.105562 0.050401 35O 2dxy 0.069734 0.094428 -0.153050 0.117621 0.102230 -0.330117 35O 1f0 -0.004851 -0.000028 0.001790 -0.000381 -0.003935 0.000162 35O 1f+1 -0.008945 0.000685 0.006126 -0.008537 -0.005890 0.008770 35O 1f-1 -0.004032 0.003697 0.001630 -0.001713 -0.001726 0.003344 35O 1f+2 0.002372 0.004648 -0.003799 -0.004864 0.000495 -0.001104 35O 1f-2 0.000240 0.000742 -0.005387 0.003049 0.003760 -0.003717 35O 1f+3 -0.002306 0.002966 0.001924 -0.008060 -0.003834 0.004471 35O 1f-3 -0.010328 -0.000272 0.015141 -0.016411 -0.006897 0.020711 354 355 356 357 358 359 1.95853 1.97185 1.97969 2.02009 2.02304 2.02772 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.001458 0.000439 -0.000046 -0.000636 -0.001082 -0.001209 0Cu 2s 0.005667 -0.000921 -0.000031 0.002842 0.001322 0.001509 0Cu 3s -0.010322 0.004415 -0.000683 -0.003903 -0.012443 -0.013839 0Cu 4s -0.052562 0.004623 0.000843 -0.030094 0.003025 0.003341 0Cu 5s 0.176285 -0.022285 -0.009548 0.402613 0.026056 0.046380 0Cu 6s -0.276073 0.065417 0.034629 -0.469814 -0.030027 -0.004276 0Cu 1pz -0.011609 -0.005154 0.001057 -0.002135 0.002869 0.023271 0Cu 1px 0.037898 -0.005578 0.000132 0.008884 -0.005304 0.008694 0Cu 1py -0.005100 -0.003579 0.000714 0.001262 0.022647 -0.002749 0Cu 2pz 0.041642 0.020237 -0.003398 0.007431 -0.009925 -0.088380 0Cu 2px -0.135580 0.020275 -0.000398 -0.032218 0.020402 -0.032486 0Cu 2py 0.024309 0.013873 -0.002169 -0.004899 -0.086707 0.009049 0Cu 3pz -0.050920 -0.040694 -0.001171 -0.009023 0.008688 0.150214 0Cu 3px 0.159624 -0.026967 -0.000909 0.043399 -0.036618 0.050717 0Cu 3py -0.085843 -0.025897 -0.003021 0.011207 0.155037 -0.002272 0Cu 1dz2 -0.015624 0.045582 -0.029329 0.003410 -0.001541 0.008734 0Cu 1dxz -0.021860 0.023527 -0.013403 0.000159 0.001142 0.004118 0Cu 1dyz -0.001683 -0.030628 0.011929 -0.001022 -0.003539 -0.006999 0Cu 1dx2y2 0.036275 0.028699 -0.021765 -0.005676 -0.002806 0.000108 0Cu 1dxy 0.003458 -0.001590 -0.003303 0.000129 0.003440 0.000593 0Cu 2dz2 -0.000312 -0.010520 -0.002940 0.001847 -0.003451 0.006121 0Cu 2dxz -0.002070 0.007415 0.004601 0.003254 -0.000725 -0.012725 0Cu 2dyz 0.000034 -0.027218 -0.017020 0.002621 0.000515 -0.006867 0Cu 2dx2y2 0.002377 -0.001428 0.000638 -0.002378 0.008636 -0.001139 0Cu 2dxy -0.001358 -0.009120 -0.003519 -0.002963 -0.015547 -0.004584 0Cu 3dz2 0.069237 -0.018456 0.099576 -0.003008 0.037193 -0.077827 0Cu 3dxz 0.104813 -0.135448 0.000550 -0.015698 0.006135 0.088120 0Cu 3dyz -0.003469 0.404932 0.067308 -0.013750 0.032802 0.079089 0Cu 3dx2y2 -0.174626 -0.061417 0.060239 0.005505 -0.049211 0.015924 0Cu 3dxy 0.012553 0.126545 0.017439 0.008779 0.117606 0.029615 0Cu 4pz 0.047378 0.154238 0.096264 0.085855 -0.016359 -0.364830 0Cu 4px -0.073650 0.037856 0.030937 -0.117709 0.111431 -0.095528 0Cu 4py 0.607708 0.075547 0.115751 -0.115262 -0.488960 -0.077095 0Cu 4dz2 0.316399 -0.153775 0.167314 0.136976 0.073045 -0.187554 0Cu 4dxz 0.383172 -0.082325 -0.167747 -0.052221 0.002789 0.406565 0Cu 4dyz 0.123501 -0.832407 0.511972 -0.021702 -0.252472 -0.011063 0Cu 4dx2y2 -0.688251 0.042355 0.056747 -0.238611 -0.292733 0.043614 0Cu 4dxy -0.024578 -0.245590 0.046637 -0.012324 0.261686 0.141385 0Cu 1f0 -0.003783 -0.000893 -0.000607 -0.001818 0.003212 0.000998 0Cu 1f+1 -0.000109 0.000208 0.000744 0.001206 0.001212 0.001256 0Cu 1f-1 -0.005630 -0.003587 -0.002624 0.000902 0.001371 0.004684 0Cu 1f+2 0.000841 0.000252 -0.001248 0.002261 0.002114 -0.001976 0Cu 1f-2 -0.006128 0.002823 0.003330 0.001127 0.004096 0.001183 0Cu 1f+3 0.005596 -0.000199 0.000661 0.002647 -0.002973 0.001552 0Cu 1f-3 -0.004704 -0.002477 -0.002054 0.001866 0.001939 0.000041 1Cu 1s 0.001768 -0.000564 -0.000189 -0.000637 0.001140 0.001273 1Cu 2s -0.006579 0.001272 0.000261 0.002858 -0.001689 -0.001590 1Cu 3s 0.012980 -0.005509 -0.002131 -0.003884 0.012609 0.014567 1Cu 4s 0.057561 -0.006581 -0.000456 -0.029981 0.001094 -0.003557 1Cu 5s -0.245947 0.047476 -0.001063 0.412536 -0.081401 -0.045487 1Cu 6s 0.308810 -0.090160 0.020694 -0.431497 0.086571 -0.001751 1Cu 1pz -0.012580 -0.004664 -0.002212 0.001904 0.002581 0.022890 1Cu 1px 0.037210 -0.005610 -0.001681 -0.008629 -0.003843 0.008280 1Cu 1py -0.004243 -0.002474 -0.001543 0.002248 0.021195 -0.003065 1Cu 2pz 0.044697 0.018266 0.007922 -0.006464 -0.008901 -0.086542 1Cu 2px -0.133132 0.020312 0.006007 0.031473 0.015079 -0.030845 1Cu 2py 0.020823 0.009985 0.005352 -0.008540 -0.081216 0.010167 1Cu 3pz -0.049294 -0.036355 -0.007909 0.006648 0.007080 0.144273 1Cu 3px 0.158133 -0.026468 -0.006401 -0.044141 -0.029544 0.047443 1Cu 3py -0.077847 -0.023192 -0.002822 0.013089 0.147130 -0.003526 1Cu 1dz2 0.016085 -0.038290 -0.037049 0.005211 0.000424 -0.007189 1Cu 1dxz 0.021743 -0.020103 -0.017643 0.001193 -0.000107 -0.004815 1Cu 1dyz 0.002262 0.027708 0.018023 -0.001671 0.003858 0.004467 1Cu 1dx2y2 -0.036177 -0.023729 -0.026380 -0.004839 0.004055 0.000589 1Cu 1dxy -0.004019 0.002545 -0.002665 -0.000962 -0.003118 -0.003019 1Cu 2dz2 0.000498 0.011060 -0.000557 0.001443 0.003601 -0.002807 1Cu 2dxz 0.004059 -0.008063 0.002735 0.002755 0.000265 0.013369 1Cu 2dyz 0.000829 0.030856 -0.010530 0.000708 -0.000794 0.009997 1Cu 2dx2y2 -0.002986 0.002032 0.000881 -0.003079 -0.008335 0.002585 1Cu 2dxy 0.001032 0.009498 -0.001681 -0.000667 0.016171 0.006233 1Cu 3dz2 -0.067662 -0.001133 0.094668 -0.005283 -0.037936 0.055468 1Cu 3dxz -0.122255 0.128604 0.028910 -0.017069 -0.004853 -0.090634 1Cu 3dyz -0.009171 -0.408146 -0.023178 0.003791 -0.028612 -0.082771 1Cu 3dx2y2 0.172669 0.040652 0.067416 0.009156 0.048818 -0.027721 1Cu 3dxy -0.010686 -0.121417 -0.009208 -0.003673 -0.122494 -0.030206 1Cu 4pz -0.038557 0.143568 -0.061863 -0.081242 0.001912 -0.346435 1Cu 4px -0.118634 0.034838 -0.021312 0.131586 0.100962 -0.083415 1Cu 4py 0.597850 0.138403 -0.095514 0.030597 -0.514269 -0.080162 1Cu 4dz2 -0.248289 0.129375 0.200709 0.118142 -0.120148 0.135138 1Cu 4dxz -0.477184 0.097544 -0.137673 -0.046144 0.028730 -0.414401 1Cu 4dyz -0.072364 0.689566 0.670332 -0.012017 0.249712 -0.083400 1Cu 4dx2y2 0.685729 -0.077635 0.039957 -0.189289 0.340245 -0.075360 1Cu 4dxy 0.059442 0.259706 0.104458 -0.059357 -0.289211 -0.181658 1Cu 1f0 -0.003588 -0.000924 0.000385 0.002304 0.002735 0.000594 1Cu 1f+1 0.000217 0.000313 -0.000629 -0.001114 0.001297 0.001843 1Cu 1f-1 -0.004787 -0.003734 0.001766 -0.000598 0.001330 0.003793 1Cu 1f+2 0.000696 -0.000296 0.001219 -0.001868 0.002276 -0.002154 1Cu 1f-2 -0.005634 0.003145 -0.002574 -0.000665 0.004067 0.002343 1Cu 1f+3 0.005711 -0.000042 -0.000752 -0.003111 -0.002557 0.001145 1Cu 1f-3 -0.004443 -0.002920 0.001450 -0.001432 0.002115 -0.000716 2C 1s -0.003187 0.002632 -0.004471 -0.003928 -0.003153 -0.007628 2C 2s -0.009111 0.010215 -0.017928 -0.012738 -0.011541 -0.027291 2C 3s -0.130035 -0.147183 0.210934 0.123186 0.200892 0.354240 2C 4s 1.115567 0.443146 -0.621766 -0.166318 -0.679760 -0.887875 2C 5s -0.370146 0.714181 -3.066535 0.786185 0.098674 0.101171 2C 1pz 0.107410 0.044716 0.075091 0.030671 0.014542 0.155464 2C 1px 0.026254 -0.232511 0.033059 -0.062415 -0.061025 -0.007947 2C 1py -0.019571 -0.087778 -0.078056 0.223778 0.215423 0.074872 2C 2pz 0.309029 -0.053231 -0.435667 0.041938 -0.232710 -0.538359 2C 2px 0.163307 0.872666 -0.152639 0.157368 0.143652 -0.048409 2C 2py 0.484630 0.372795 0.014884 -0.482863 -0.653930 -0.183085 2C 3pz 0.040842 0.279487 -0.696587 0.041719 -0.162245 -0.136735 2C 3px 0.027336 -0.084460 -0.108463 -0.045928 -0.085768 -0.078793 2C 3py -0.018906 0.074885 -0.590535 0.314230 0.154877 -0.019935 2C 1dz2 -0.028370 0.004858 0.008956 -0.006833 -0.014866 0.010346 2C 1dxz 0.010972 -0.012803 0.006120 -0.000761 -0.008892 0.017868 2C 1dyz -0.046680 0.021894 0.011805 -0.032325 -0.013935 -0.042443 2C 1dx2y2 0.001301 0.027811 -0.009748 0.017153 0.012149 0.016388 2C 1dxy -0.000773 -0.064106 -0.004194 -0.008000 0.001707 -0.014789 2C 2dz2 0.164100 -0.066767 -0.111464 0.110657 0.021251 -0.152591 2C 2dxz 0.162236 0.229309 -0.071746 0.066274 0.079820 -0.075172 2C 2dyz 0.335763 0.083280 -0.091051 -0.067968 -0.221549 -0.077398 2C 2dx2y2 -0.069524 -0.024657 0.014290 0.047228 0.082933 -0.004823 2C 2dxy 0.092917 0.189833 -0.018540 0.005345 -0.031057 0.008468 2C 1f0 0.003129 0.069712 0.013165 0.019307 -0.003680 0.022043 2C 1f+1 -0.000643 -0.053248 -0.008970 0.000155 0.006192 -0.030082 2C 1f-1 0.060178 -0.038024 0.013030 0.020170 -0.006966 0.026834 2C 1f+2 0.000325 -0.040652 0.009065 -0.008643 -0.013691 0.027664 2C 1f-2 0.056614 0.016211 0.009100 0.021090 0.006132 0.032775 2C 1f+3 -0.019969 0.059110 0.000216 -0.011396 -0.014299 -0.007019 2C 1f-3 0.013664 0.023064 -0.012838 0.017597 0.029997 -0.014871 3C 1s 0.004306 0.000010 0.005251 -0.003444 0.008198 -0.005916 3C 2s 0.012505 0.000125 0.020747 -0.010866 0.029659 -0.021050 3C 3s 0.149855 0.014067 -0.237193 0.090088 -0.399210 0.284713 3C 4s -1.378520 -0.115896 0.655886 -0.058505 1.063087 -0.807855 3C 5s 0.415658 -0.105703 3.220507 0.719588 0.361574 -0.316393 3C 1pz 0.012949 -0.148552 0.037371 0.201327 -0.092113 0.198409 3C 1px -0.006986 0.195601 0.069267 0.070617 -0.033140 0.118692 3C 1py 0.135188 0.020964 0.103501 -0.000293 0.151769 -0.042139 3C 2pz -0.547849 0.465704 0.089320 -0.400248 0.261856 -0.555582 3C 2px -0.198833 -0.779062 -0.130567 -0.169880 0.105718 -0.380115 3C 2py 0.455468 -0.017701 -0.513398 -0.152106 -0.631566 0.267433 3C 3pz -0.017833 -0.163660 0.536430 0.287892 0.064247 0.107915 3C 3px -0.026821 0.102598 0.328446 0.092302 0.084869 -0.003778 3C 3py 0.013669 0.015641 -0.723281 -0.031522 -0.281389 0.293407 3C 1dz2 -0.026360 -0.041151 -0.014676 -0.007956 0.011681 -0.008074 3C 1dxz 0.025481 0.049827 0.005653 -0.008058 0.011628 0.000155 3C 1dyz -0.041979 0.010448 0.009522 0.028559 -0.041419 0.024773 3C 1dx2y2 -0.006102 0.007012 0.015613 0.010223 0.022910 0.023957 3C 1dxy -0.038024 0.000519 0.008735 0.011531 -0.012903 0.012648 3C 2dz2 0.074226 0.133829 -0.026678 -0.081389 -0.080147 -0.017249 3C 2dxz -0.133908 -0.097062 0.006442 -0.042460 0.016791 -0.099349 3C 2dyz 0.397043 -0.117273 -0.105983 0.030474 -0.110292 0.170986 3C 2dx2y2 0.266951 -0.067495 -0.139533 -0.125288 -0.197291 -0.058433 3C 2dxy 0.163206 0.216242 -0.026790 0.015252 -0.071726 0.103349 3C 1f0 0.047041 0.048161 0.032276 -0.001098 0.030155 0.017480 3C 1f+1 -0.034721 -0.059266 -0.005737 0.011373 0.015518 0.023747 3C 1f-1 -0.026884 -0.019403 -0.018718 0.008940 -0.032454 0.000543 3C 1f+2 0.089450 -0.006342 0.013880 -0.026492 0.036045 -0.019504 3C 1f-2 0.013387 0.035661 0.000125 -0.005769 -0.021381 -0.003519 3C 1f+3 -0.016383 0.067759 0.018442 0.024590 0.000619 0.030125 3C 1f-3 -0.003545 0.020749 0.003664 -0.004816 -0.021448 0.012657 4C 1s -0.003380 -0.003522 0.005928 -0.000685 -0.000920 0.009665 4C 2s -0.012662 -0.012638 0.017792 0.000245 0.001678 0.034706 4C 3s 0.081259 0.281481 -0.270668 -0.395793 -0.390206 -0.874738 4C 4s -0.054475 -1.122367 0.862211 2.164461 2.025078 3.796817 4C 5s -0.054277 -0.288170 -0.265850 0.259538 0.344780 0.597880 4C 1pz -0.149768 0.061293 -0.090006 -0.059257 0.038361 -0.111807 4C 1px -0.202595 -0.111129 -0.012945 0.042575 -0.008596 -0.013451 4C 1py -0.086219 0.005707 0.055514 -0.209041 -0.134697 -0.130997 4C 2pz 0.676776 -0.361455 0.410460 0.524866 -0.231138 0.529102 4C 2px 2.006091 0.971933 -0.189374 -0.462571 0.178279 -0.244074 4C 2py 0.887372 0.134277 -0.531134 0.994659 0.728437 0.648507 4C 3pz -0.671065 0.735097 -3.097911 0.397961 -0.115099 -0.435284 4C 3px -0.086808 0.042466 -0.664764 0.027039 -0.017913 -0.237049 4C 3py -0.345086 0.451384 -2.010010 0.048092 -0.188824 -0.319153 4C 1dz2 -0.017823 -0.009368 -0.004777 -0.019063 -0.007170 -0.030918 4C 1dxz 0.000523 0.025735 0.005625 -0.008372 -0.006106 -0.005967 4C 1dyz -0.030275 0.019478 0.018356 -0.023021 -0.034630 -0.024136 4C 1dx2y2 0.005215 0.021982 -0.018859 0.016538 0.035530 0.011363 4C 1dxy 0.004724 -0.032015 -0.002536 0.000866 0.006242 -0.002835 4C 2dz2 -0.589458 -0.399587 0.324271 -0.054564 -0.056338 -0.250590 4C 2dxz 0.473618 0.634983 0.041003 -0.336876 0.013543 -0.371459 4C 2dyz -0.285627 -0.166246 0.011123 0.125437 0.258317 0.284920 4C 2dx2y2 0.290968 -0.106373 0.004635 0.240776 0.173812 0.179282 4C 2dxy 0.353829 0.570082 -0.086289 0.126028 0.286552 0.147336 4C 1f0 -0.004181 0.002106 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0.690299 5C 2px 1.297853 -1.580955 0.096396 -0.035756 -0.471678 0.382614 5C 2py 1.843708 -0.244184 0.384426 -0.425132 0.360097 0.034320 5C 3pz 0.422111 -0.073366 1.826867 0.030842 0.534238 -0.606135 5C 3px 0.459577 -0.010074 1.290244 0.054718 0.274868 -0.213637 5C 3py -0.652363 0.183377 -3.210410 -0.362101 -0.901878 0.783996 5C 1dz2 -0.023712 -0.011908 -0.020086 -0.001859 -0.005188 -0.024889 5C 1dxz 0.019042 0.034875 -0.006427 -0.008299 0.008630 -0.024955 5C 1dyz -0.019528 -0.011576 0.011721 0.016347 -0.019232 0.033797 5C 1dx2y2 -0.016412 -0.004496 0.004189 0.018833 -0.021592 0.020573 5C 1dxy -0.017709 0.028674 0.012972 0.012670 -0.018231 0.028126 5C 2dz2 -0.167557 0.408672 0.222918 -0.050592 0.041857 -0.100564 5C 2dxz 0.414619 -0.431338 -0.076015 -0.281687 0.038882 -0.158850 5C 2dyz 0.011069 -0.384630 -0.045350 -0.242104 0.371134 -0.345109 5C 2dx2y2 -0.090033 -0.548833 0.182358 0.151144 -0.476511 0.169205 5C 2dxy -0.906845 0.697386 0.124123 0.195930 0.092083 -0.012225 5C 1f0 -0.001182 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0.633348 6C 2px 1.501846 -1.355781 -0.423891 0.061601 -0.641091 0.357545 6C 2py 1.873686 -0.104877 -0.444903 0.486226 0.266550 0.073788 6C 3pz 0.325364 0.303359 -1.805925 0.052258 0.582358 -0.004725 6C 3px 0.382953 0.285844 -1.267977 0.003142 0.289253 0.166021 6C 3py -0.486251 -0.486436 3.183645 0.216282 -1.015391 -0.202432 6C 1dz2 0.021408 0.015698 -0.018263 -0.001578 0.005594 0.021420 6C 1dxz -0.016075 -0.033611 -0.012773 -0.009620 -0.007994 0.025130 6C 1dyz 0.020264 0.009937 0.013901 0.019026 0.016787 -0.032395 6C 1dx2y2 0.018322 0.003557 0.004715 0.022211 0.018076 -0.025030 6C 1dxy 0.019184 -0.030969 0.006948 0.016147 0.016740 -0.029899 6C 2dz2 0.222436 -0.420463 0.135441 -0.050745 -0.051795 0.137651 6C 2dxz -0.473888 0.416112 0.011098 -0.300880 0.030107 0.187634 6C 2dyz -0.040425 0.349631 0.032354 -0.324971 -0.313816 0.269300 6C 2dx2y2 0.027316 0.484467 0.288999 0.193993 0.490501 -0.151337 6C 2dxy 0.997195 -0.639190 -0.032675 0.222991 -0.175169 -0.016863 6C 1f0 0.003381 -0.023102 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0.549347 7C 2px 2.327841 0.912126 0.383437 0.501649 0.019102 -0.149127 7C 2py 1.054910 -0.029327 0.524578 -0.885107 0.825603 0.691652 7C 3pz -0.532003 0.049260 3.203387 -0.424248 -0.126008 -1.435900 7C 3px 0.032344 -0.073565 0.665293 -0.002828 -0.068255 -0.422347 7C 3py -0.212746 0.028785 2.075614 -0.072476 -0.239995 -0.984692 7C 1dz2 0.017742 0.009608 -0.003583 -0.019173 0.009778 0.025216 7C 1dxz 0.000977 -0.025520 0.000246 -0.005750 0.005944 0.001415 7C 1dyz 0.032147 -0.021181 0.013520 -0.017209 0.036620 0.023177 7C 1dx2y2 -0.003678 -0.016716 -0.022094 0.012387 -0.038122 -0.011565 7C 1dxy -0.007155 0.030087 0.003514 -0.001299 -0.004802 0.003064 7C 2dz2 0.671042 0.331333 0.402758 -0.061315 0.057860 0.279347 7C 2dxz -0.519714 -0.613470 -0.103228 -0.332635 0.042896 0.373418 7C 2dyz 0.297831 0.149321 0.046622 0.084392 -0.270704 -0.355831 7C 2dx2y2 -0.349121 0.125208 0.038635 0.199123 -0.176195 -0.134772 7C 2dxy -0.387309 -0.493930 -0.197926 0.108466 -0.315120 -0.170805 7C 1f0 -0.001434 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-0.000463 0.001725 -0.000980 30O 2dz2 0.111320 0.114610 0.280167 0.205482 -0.208015 0.280951 30O 2dxz -0.231659 0.076190 -0.231944 -0.055262 0.196410 -0.115170 30O 2dyz -0.042053 0.003483 -0.089001 0.056745 -0.096575 0.041065 30O 2dx2y2 -0.021576 0.049293 0.061874 -0.109171 0.011885 -0.073315 30O 2dxy 0.260737 -0.010253 -0.181149 -0.244098 0.215494 -0.154211 30O 1f0 0.017359 -0.007479 0.001316 -0.006078 0.007737 -0.004870 30O 1f+1 0.001749 0.002195 -0.002434 -0.000969 0.003224 -0.001314 30O 1f-1 0.001746 0.000910 0.004241 -0.001238 -0.000209 0.001838 30O 1f+2 -0.005378 0.001352 0.001175 0.000546 -0.006931 0.002269 30O 1f-2 -0.017429 0.009796 -0.003256 0.010919 -0.013201 0.009493 30O 1f+3 -0.001108 -0.003144 0.003324 0.000814 0.001644 0.000557 30O 1f-3 -0.009046 0.001684 -0.005715 0.008142 -0.006542 0.007561 31O 1s 0.006343 0.000539 0.001204 0.003811 -0.002467 -0.006417 31O 2s 0.011977 0.003955 0.005109 0.008456 -0.008371 -0.016732 31O 3s 0.097887 -0.071949 -0.060292 0.032607 0.069150 0.026251 31O 4s -0.910288 0.382221 0.249781 -0.362327 -0.096371 0.227998 31O 5s -1.724300 0.863812 -0.639744 -1.553383 -1.062778 0.602558 31O 1pz 0.016321 0.022918 -0.005271 -0.010110 0.012835 0.050596 31O 1px 0.060683 -0.000670 0.012237 0.034637 -0.018564 -0.005332 31O 1py -0.030523 0.045756 0.017566 0.043480 0.038467 -0.014223 31O 2pz -0.317519 0.112203 0.064038 -0.207280 -0.105959 0.063588 31O 2px 0.460670 -0.262253 -0.105549 0.239500 0.125923 -0.130165 31O 2py 0.351442 -0.208009 -0.058687 0.168531 0.096529 -0.064734 31O 3pz -0.739490 -0.000097 0.210296 -0.051452 -0.049818 -0.057271 31O 3px 0.652937 -0.625213 0.259767 0.732846 0.467777 -0.351858 31O 3py 0.620585 0.074832 0.042836 0.514798 0.396603 -0.303896 31O 1dz2 -0.001259 -0.003160 0.004606 0.000208 0.001961 -0.002445 31O 1dxz -0.003199 0.003612 -0.003504 -0.005610 -0.002553 0.004776 31O 1dyz -0.001635 0.001380 -0.002402 0.000069 -0.002356 0.002344 31O 1dx2y2 0.005826 -0.007725 -0.000521 -0.002768 -0.001134 0.004637 31O 1dxy 0.004670 -0.004062 -0.001880 -0.000470 -0.002024 0.000201 31O 2dz2 -0.095613 -0.163128 0.255706 0.238589 0.177652 -0.262268 31O 2dxz 0.236617 -0.020022 -0.244473 -0.076353 -0.202119 0.082377 31O 2dyz 0.036813 0.029670 -0.089860 0.074269 0.081645 -0.029543 31O 2dx2y2 0.014213 -0.069857 0.052482 -0.112241 0.009468 0.059600 31O 2dxy -0.274232 0.028262 -0.175850 -0.276660 -0.171828 0.114693 31O 1f0 0.017851 -0.005826 -0.003050 0.007760 0.006126 -0.003316 31O 1f+1 0.001156 0.001813 0.002821 0.001490 0.003155 -0.001330 31O 1f-1 0.001730 0.001800 -0.004015 0.001054 -0.000496 0.002312 31O 1f+2 -0.005681 0.001189 -0.000739 -0.001664 -0.006508 0.001634 31O 1f-2 -0.017795 0.007689 0.005328 -0.013612 -0.011017 0.007290 31O 1f+3 -0.001371 -0.002389 -0.003986 -0.000464 0.001819 0.001598 31O 1f-3 -0.009445 -0.000182 0.005896 -0.009421 -0.004967 0.006626 32O 1s 0.006117 -0.000674 -0.000924 -0.004157 0.000007 0.000279 32O 2s 0.020880 -0.002169 -0.003010 -0.013075 0.000584 0.001079 32O 3s -0.158010 0.013383 0.019848 0.074966 -0.016416 -0.011613 32O 4s 0.362569 -0.025135 -0.030686 -0.084697 0.064895 0.032580 32O 5s -0.376318 0.042064 -0.046315 -0.011550 -0.064076 -0.019821 32O 1pz 0.017161 -0.009651 0.004220 -0.005192 -0.003032 -0.002176 32O 1px -0.048201 0.007050 -0.001858 0.023351 -0.003969 -0.001037 32O 1py -0.079089 0.007583 0.006445 0.032913 -0.004947 -0.001841 32O 2pz 0.016941 0.006644 -0.018667 -0.000255 0.000764 0.032324 32O 2px -0.062867 0.002084 0.005933 0.032946 -0.015878 -0.003494 32O 2py 0.141417 -0.007384 -0.018988 -0.047438 0.012215 0.008941 32O 3pz -0.012590 0.093022 0.067315 -0.024395 0.061102 0.027915 32O 3px -0.026517 0.080334 0.017769 -0.039710 -0.031309 0.000715 32O 3py -0.021792 -0.013153 -0.065911 -0.036254 -0.061315 -0.058862 32O 1dz2 -0.002900 0.000112 -0.001172 0.000298 -0.000021 -0.001934 32O 1dxz -0.002632 -0.000851 -0.000815 0.001814 -0.000603 0.002232 32O 1dyz 0.000353 0.000793 0.000159 0.000213 -0.001261 0.001347 32O 1dx2y2 0.004568 -0.000598 -0.001711 -0.001223 -0.001420 0.000543 32O 1dxy -0.000097 -0.000109 0.000155 -0.000261 0.002447 0.001008 32O 2dz2 0.065907 0.030851 0.012290 0.006900 -0.022464 0.036507 32O 2dxz 0.005190 -0.037759 -0.026472 0.006613 0.033098 -0.066762 32O 2dyz -0.011983 0.007698 0.002442 -0.016488 0.045474 -0.067705 32O 2dx2y2 0.041121 -0.036421 0.009407 -0.059838 0.057587 0.024995 32O 2dxy -0.032567 0.014572 0.014207 -0.009394 0.051833 -0.024971 32O 1f0 0.008223 -0.000844 -0.002373 -0.001979 0.001310 0.000749 32O 1f+1 -0.004757 -0.000222 0.001091 0.001986 -0.001096 0.000922 32O 1f-1 0.009617 -0.000016 -0.001850 -0.002942 0.001818 0.003061 32O 1f+2 -0.006003 0.000710 0.000822 0.001222 -0.000835 -0.001856 32O 1f-2 0.004195 -0.001177 0.000540 -0.002572 0.002578 -0.000710 32O 1f+3 -0.001480 -0.000278 -0.001173 0.000841 -0.001042 0.000202 32O 1f-3 -0.005839 0.000269 -0.000220 0.002115 0.001159 0.000988 33O 1s 0.001609 -0.000462 -0.001388 0.003711 -0.005585 0.001080 33O 2s 0.002302 -0.003978 -0.006004 0.008869 -0.014810 0.005758 33O 3s 0.042142 0.081364 0.075371 0.013921 0.027790 -0.095845 33O 4s -0.244935 -0.407215 -0.327191 -0.254627 0.134136 0.344416 33O 5s -1.689394 -1.031058 0.325590 -1.394551 0.624153 1.415549 33O 1pz -0.013709 0.025540 0.025756 -0.044980 0.036958 0.040865 33O 1px 0.025073 0.015256 -0.004891 0.028357 -0.034067 0.017181 33O 1py 0.017873 -0.036912 -0.002023 0.009692 0.043852 -0.019783 33O 2pz -0.202198 -0.258403 -0.113553 -0.169558 0.057848 0.207330 33O 2px 0.282636 0.281719 0.175748 0.216882 -0.095658 -0.279749 33O 2py -0.001337 0.029118 -0.008387 -0.052595 -0.000863 0.049289 33O 3pz 0.174749 -0.140350 -0.064704 -0.486719 0.353026 0.782146 33O 3px 0.375033 0.679155 0.032780 0.562975 -0.189918 -0.652454 33O 3py 0.058590 0.300770 -0.203523 0.156775 -0.141121 -0.102366 33O 1dz2 -0.003489 -0.005713 0.001240 0.002514 -0.004262 -0.000778 33O 1dxz -0.002767 -0.005788 -0.000954 0.000428 -0.001703 0.000291 33O 1dyz 0.000534 0.000468 -0.004511 0.000965 -0.002802 -0.003545 33O 1dx2y2 0.003009 0.002008 0.000718 0.002206 -0.000961 -0.001936 33O 1dxy 0.001919 -0.002519 0.003871 -0.002925 0.005749 0.003691 33O 2dz2 -0.145616 -0.170402 0.146202 -0.025106 0.070113 0.102459 33O 2dxz 0.092694 -0.010671 -0.027371 0.244005 -0.156436 -0.257958 33O 2dyz -0.063342 0.045623 -0.182230 0.068360 -0.049633 -0.067357 33O 2dx2y2 -0.000462 -0.132375 -0.137090 -0.050281 0.054978 -0.067298 33O 2dxy 0.058414 -0.155974 0.218117 -0.168617 0.260351 0.245179 33O 1f0 -0.001304 -0.000469 0.006306 0.004244 -0.003054 -0.006108 33O 1f+1 0.005894 0.005804 0.008844 0.004379 -0.001546 -0.005117 33O 1f-1 -0.002782 0.000142 -0.000768 -0.002931 0.000626 -0.001758 33O 1f+2 -0.008227 -0.012090 -0.004677 -0.012752 0.010667 0.017106 33O 1f-2 0.002281 0.002231 0.001969 0.001057 0.001471 -0.004313 33O 1f+3 -0.002948 -0.004843 -0.001943 -0.004395 0.002143 0.010091 33O 1f-3 0.004416 -0.000864 -0.003377 0.001715 -0.002454 -0.003117 34O 1s -0.000436 0.001183 0.001188 0.003280 -0.001901 -0.006026 34O 2s 0.000835 -0.000133 0.003877 0.008683 -0.008270 -0.015770 34O 3s -0.049064 0.085049 -0.028518 -0.012729 0.107340 0.024165 34O 4s 0.197900 -0.550990 0.109703 -0.072894 -0.353733 0.180819 34O 5s 1.746511 -0.929672 -1.222457 -0.809224 -1.619582 0.914213 34O 1pz 0.018405 -0.041728 0.002042 0.002547 0.005597 0.035132 34O 1px 0.034897 -0.013824 -0.024343 -0.039641 -0.003252 0.042419 34O 1py 0.018100 -0.053008 0.013135 0.027239 0.027009 -0.017349 34O 2pz -0.040095 0.085076 -0.003148 -0.022002 0.009759 -0.005426 34O 2px 0.335088 -0.435466 -0.016680 -0.121925 -0.387990 0.164741 34O 2py -0.037423 0.097945 0.039907 0.013273 0.071343 -0.018721 34O 3pz -0.309363 0.286604 0.333575 0.235921 0.323987 -0.169318 34O 3px 0.172751 -0.599633 -0.400849 -0.338773 -0.923218 0.512241 34O 3py 0.334804 -0.157460 -0.164169 0.195659 0.160367 -0.223811 34O 1dz2 0.003149 -0.000148 -0.000799 -0.003426 -0.002618 0.005221 34O 1dxz 0.003815 -0.000343 0.005967 0.002854 0.003188 -0.005381 34O 1dyz 0.000255 0.000733 -0.001719 0.000630 -0.000951 -0.000957 34O 1dx2y2 -0.002359 0.008406 0.003249 -0.002125 0.002835 0.001797 34O 1dxy -0.001985 0.002449 -0.000021 -0.000068 0.000218 0.003401 34O 2dz2 -0.031954 0.196022 -0.037762 -0.032996 -0.035253 -0.027405 34O 2dxz 0.139432 0.098775 0.277967 0.232909 0.225847 -0.207318 34O 2dyz -0.073289 -0.019488 -0.056342 0.049813 0.058028 -0.063046 34O 2dx2y2 0.075009 0.019488 0.045861 -0.098216 -0.086220 0.101570 34O 2dxy -0.108855 0.031866 0.176274 0.128185 0.201593 -0.104575 34O 1f0 -0.001524 -0.004206 0.001617 0.000906 -0.003418 -0.000283 34O 1f+1 -0.005626 0.009917 0.002885 0.005629 0.015310 -0.005971 34O 1f-1 0.002175 -0.005533 -0.003565 -0.004285 -0.003509 0.003232 34O 1f+2 0.000184 0.002904 -0.000013 0.001502 -0.000516 -0.003955 34O 1f-2 0.000455 0.001079 -0.001613 -0.000843 -0.000982 0.001507 34O 1f+3 -0.004362 0.007509 -0.002486 0.008105 0.014624 -0.010069 34O 1f-3 0.007356 -0.007449 0.006527 -0.002841 -0.004007 0.001336 35O 1s -0.004996 0.000354 -0.000933 0.002870 -0.005047 0.001688 35O 2s -0.008600 0.002688 -0.002879 0.007630 -0.012521 0.007328 35O 3s -0.099913 -0.048867 0.015534 -0.011568 0.000308 -0.092556 35O 4s 0.814931 0.310950 -0.030549 -0.086882 0.249453 0.279439 35O 5s 1.839040 0.047957 1.360627 -0.651934 1.012033 1.117594 35O 1pz -0.066296 -0.048784 0.001360 -0.016397 0.010242 0.034566 35O 1px 0.025626 -0.024246 0.021393 -0.033450 0.028568 -0.006436 35O 1py 0.005097 0.029776 0.008019 -0.004134 0.044442 -0.001718 35O 2pz 0.062572 0.035554 0.035267 0.003033 0.005446 0.029113 35O 2px 0.582199 0.215564 0.069476 -0.090851 0.225792 0.281241 35O 2py 0.262500 0.032528 0.029771 -0.076669 0.106726 0.132418 35O 3pz 0.094234 -0.236604 -0.225765 -0.116475 0.024904 0.118884 35O 3px 0.852386 0.253323 0.611344 -0.364743 0.574905 0.736186 35O 3py 0.483599 -0.072078 -0.132736 0.159939 -0.158219 0.049142 35O 1dz2 0.002652 0.006362 0.003216 0.002549 -0.001609 0.000852 35O 1dxz 0.001745 0.003583 0.000964 0.000304 -0.002421 0.001510 35O 1dyz 0.001398 0.001397 0.000496 -0.002534 0.002398 -0.000483 35O 1dx2y2 -0.006661 -0.001682 0.002868 -0.000547 0.001002 0.001596 35O 1dxy -0.002172 -0.001714 -0.005975 0.003205 -0.006529 -0.004894 35O 2dz2 -0.270557 0.100321 -0.003643 0.067228 -0.025967 -0.060403 35O 2dxz 0.054146 0.011787 0.159016 -0.057129 0.044252 0.141504 35O 2dyz -0.072956 -0.068083 0.050026 -0.094486 0.151477 0.174104 35O 2dx2y2 -0.049773 0.082059 0.271343 -0.228135 0.318921 0.208416 35O 2dxy 0.276961 0.021477 -0.220388 0.145014 -0.115573 -0.163401 35O 1f0 -0.002707 -0.001072 0.005780 -0.000708 0.001859 0.000363 35O 1f+1 -0.011709 0.001806 0.003507 0.005923 -0.009183 -0.006815 35O 1f-1 -0.003111 -0.001095 0.001466 0.002181 -0.003245 -0.006488 35O 1f+2 -0.003150 0.001104 0.000952 -0.000827 0.001842 0.003367 35O 1f-2 0.004820 0.003054 -0.001626 -0.003150 0.003591 0.000838 35O 1f+3 -0.007461 -0.004018 0.000118 0.000808 -0.003623 -0.003682 35O 1f-3 -0.021539 -0.003107 -0.002141 0.005802 -0.010062 -0.018026 360 361 362 363 364 365 2.02989 2.04627 2.05789 2.06673 2.07284 2.07462 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000741 -0.009432 0.009439 0.006601 0.007105 -0.002206 0Cu 2s 0.001105 0.012191 -0.014997 -0.008857 -0.009218 0.002927 0Cu 3s -0.008194 -0.107219 0.102721 0.074728 0.080934 -0.025017 0Cu 4s -0.000995 0.025321 0.017696 0.000245 -0.005279 0.000840 0Cu 5s 0.046275 0.669803 -0.431612 -0.290385 -0.216402 0.042441 0Cu 6s 0.016334 1.317302 -0.513604 0.258697 0.139318 -0.003984 0Cu 1pz 0.004177 0.010563 0.007945 -0.020983 0.010135 0.006646 0Cu 1px 0.001348 -0.027749 -0.016869 0.004661 0.011909 0.000910 0Cu 1py -0.001793 0.001911 -0.011242 0.006586 0.018352 -0.007339 0Cu 2pz -0.014265 -0.037948 -0.025813 0.069795 -0.036676 -0.023980 0Cu 2px -0.004459 0.101281 0.061044 -0.017173 -0.043876 -0.003019 0Cu 2py 0.006166 -0.005342 0.038921 -0.028108 -0.059335 0.024231 0Cu 3pz 0.008935 0.042992 0.003096 -0.023960 0.041722 0.027727 0Cu 3px 0.001092 -0.134919 -0.074322 0.025511 0.060471 0.000282 0Cu 3py -0.004440 -0.011774 -0.029334 0.073827 0.004076 -0.006850 0Cu 1dz2 -0.007065 0.015200 -0.009736 0.017645 -0.001125 -0.010662 0Cu 1dxz 0.001145 0.011260 0.012051 -0.036735 0.006212 -0.009046 0Cu 1dyz 0.017038 0.006385 0.001467 0.008012 -0.012172 -0.015464 0Cu 1dx2y2 -0.003131 -0.020582 0.014368 -0.013487 -0.032076 0.002368 0Cu 1dxy 0.003967 -0.021540 0.002041 -0.048084 0.033721 -0.023981 0Cu 2dz2 -0.019224 -0.013511 0.011617 0.007313 0.001277 -0.022958 0Cu 2dxz -0.003561 -0.019056 0.013775 0.007467 0.015606 -0.003070 0Cu 2dyz -0.020309 0.001761 0.006071 -0.002852 -0.010426 -0.031754 0Cu 2dx2y2 -0.007836 0.032400 -0.019827 -0.018317 -0.018051 -0.001227 0Cu 2dxy -0.010598 0.022563 -0.011927 -0.004689 -0.010697 -0.012004 0Cu 3dz2 0.132151 0.011773 -0.076522 -0.099363 -0.015991 0.210415 0Cu 3dxz 0.023243 0.083381 -0.170153 0.051094 -0.126271 0.055275 0Cu 3dyz 0.042830 -0.092051 -0.050948 -0.005131 0.119897 0.364449 0Cu 3dx2y2 0.059536 -0.140172 0.147084 0.171963 0.245248 0.005600 0Cu 3dxy 0.037790 -0.072837 0.077133 0.204863 0.002457 0.180305 0Cu 4pz 0.083529 0.046533 0.292011 -0.619449 0.251352 0.067063 0Cu 4px 0.058991 0.169445 -0.194219 -0.238471 -0.149150 0.122821 0Cu 4py -0.033262 0.250616 -0.236271 -0.264098 0.585933 -0.239405 0Cu 4dz2 0.307017 0.164763 0.201938 0.333076 0.222431 -0.122123 0Cu 4dxz 0.008739 -0.129821 0.425297 0.010543 0.382857 -0.004696 0Cu 4dyz 0.515201 0.456576 0.103196 -0.020358 0.031144 0.102928 0Cu 4dx2y2 0.171607 0.229418 -0.504084 -0.285936 -0.467356 0.259023 0Cu 4dxy 0.190905 0.200536 -0.176603 -0.093382 0.430047 -0.139118 0Cu 1f0 -0.002480 -0.002148 0.004134 0.000060 -0.004870 0.002549 0Cu 1f+1 0.004039 0.000031 -0.001640 0.001523 -0.000446 -0.000618 0Cu 1f-1 -0.003904 -0.001102 -0.000895 0.008804 -0.006465 0.002697 0Cu 1f+2 -0.001298 0.002486 0.000986 -0.004525 -0.001774 0.001775 0Cu 1f-2 0.007731 -0.001723 0.000316 0.003662 -0.005677 -0.000489 0Cu 1f+3 -0.001452 0.002644 -0.004680 0.001684 0.002951 -0.000996 0Cu 1f-3 -0.004642 0.001790 -0.001248 0.000351 -0.000742 0.001712 1Cu 1s -0.000386 0.008266 0.010102 0.007016 0.007181 -0.002130 1Cu 2s 0.000637 -0.010451 -0.016074 -0.009700 -0.009599 0.002856 1Cu 3s -0.004172 0.094317 0.109858 0.078905 0.081307 -0.024102 1Cu 4s -0.001807 -0.027051 0.017175 0.001946 -0.003152 0.000935 1Cu 5s 0.025892 -0.595846 -0.482890 -0.331436 -0.231243 0.029377 1Cu 6s -0.001098 -1.277963 -0.637639 0.190866 0.124286 -0.016839 1Cu 1pz 0.000315 0.010441 -0.006494 0.018828 -0.008185 -0.004787 1Cu 1px -0.000718 -0.028326 0.014297 -0.006733 -0.012221 -0.000318 1Cu 1py 0.001091 0.001365 0.011348 -0.006341 -0.017347 0.006284 1Cu 2pz -0.002709 -0.037551 0.020499 -0.061562 0.029341 0.017170 1Cu 2px 0.001992 0.103243 -0.051601 0.024828 0.045002 0.000781 1Cu 2py -0.003740 -0.003493 -0.038966 0.027331 0.055287 -0.020286 1Cu 3pz 0.019052 0.043254 0.003458 0.010912 -0.030670 -0.018931 1Cu 3px 0.003689 -0.136388 0.061282 -0.036242 -0.061859 0.003104 1Cu 3py 0.002612 -0.012531 0.026241 -0.074085 0.003804 0.001242 1Cu 1dz2 -0.007953 -0.015585 -0.012715 0.017489 -0.001007 -0.007844 1Cu 1dxz 0.000563 -0.010461 0.010406 -0.037308 0.005898 -0.006878 1Cu 1dyz 0.018510 -0.007285 0.000979 0.007513 -0.012008 -0.013647 1Cu 1dx2y2 -0.002156 0.021035 0.016962 -0.012553 -0.030583 0.003306 1Cu 1dxy 0.004340 0.021950 0.004762 -0.046446 0.033833 -0.023608 1Cu 2dz2 -0.018195 0.012348 0.012255 0.009145 0.002171 -0.020633 1Cu 2dxz -0.000999 0.017668 0.015759 0.008045 0.016373 -0.003541 1Cu 2dyz -0.014906 -0.002248 0.004633 -0.001680 -0.009275 -0.026112 1Cu 2dx2y2 -0.007862 -0.029685 -0.022874 -0.020509 -0.019482 -0.000840 1Cu 2dxy -0.008621 -0.020893 -0.014717 -0.006602 -0.009916 -0.010142 1Cu 3dz2 0.128019 0.001553 -0.064166 -0.112095 -0.023344 0.174759 1Cu 3dxz 0.005608 -0.072359 -0.174281 0.049363 -0.127926 0.049404 1Cu 3dyz -0.001958 0.100404 -0.025403 -0.020213 0.103849 0.289539 1Cu 3dx2y2 0.053707 0.113814 0.156611 0.178365 0.243359 -0.003534 1Cu 3dxy 0.021409 0.061523 0.087664 0.201363 -0.003584 0.154734 1Cu 4pz -0.144713 0.040508 -0.284165 0.624670 -0.257992 -0.053741 1Cu 4px -0.069124 0.142697 0.211303 0.247678 0.151461 -0.118874 1Cu 4py 0.024127 0.233506 0.272589 0.278933 -0.602720 0.231633 1Cu 4dz2 0.362036 -0.195613 0.147290 0.358146 0.229243 -0.107847 1Cu 4dxz -0.059385 0.086162 0.445914 0.024852 0.368053 -0.032786 1Cu 4dyz 0.568562 -0.480229 -0.038577 0.094446 0.049955 0.089724 1Cu 4dx2y2 0.163957 -0.187858 -0.545772 -0.262960 -0.459813 0.262220 1Cu 4dxy 0.182021 -0.192412 -0.240783 -0.035027 0.427759 -0.109521 1Cu 1f0 0.002449 -0.001927 -0.004217 -0.000260 0.004816 -0.002869 1Cu 1f+1 -0.003544 0.000019 0.001480 -0.001483 0.000614 0.000861 1Cu 1f-1 0.004372 -0.000874 0.000868 -0.009012 0.006538 -0.003041 1Cu 1f+2 0.000849 0.002224 -0.000648 0.004712 0.001659 -0.002084 1Cu 1f-2 -0.006986 -0.001477 -0.000726 -0.003452 0.005874 0.000920 1Cu 1f+3 0.001687 0.002378 0.004910 -0.001601 -0.002927 0.001008 1Cu 1f-3 0.004334 0.001590 0.001471 -0.000430 0.000842 -0.001982 2C 1s -0.012204 -0.001058 -0.006151 -0.004144 -0.001754 0.014178 2C 2s -0.045805 -0.003038 -0.020496 -0.014445 -0.005679 0.051012 2C 3s 0.590682 -0.024688 0.057750 0.132686 0.067218 -0.408486 2C 4s -1.721113 0.260105 0.416150 -0.309872 -0.249471 0.454640 2C 5s -5.384335 0.170115 1.215868 0.159631 0.957882 1.945964 2C 1pz 0.230850 0.063426 0.130667 0.109399 -0.023826 -0.150199 2C 1px 0.099123 -0.121326 -0.024220 -0.099150 0.188804 -0.061819 2C 1py -0.002298 -0.014300 0.046286 -0.040668 0.022931 -0.206501 2C 2pz -1.155384 0.063878 0.079655 -0.258525 -0.067498 0.140881 2C 2px -0.388639 0.120588 0.215794 -0.005498 -0.331469 0.054504 2C 2py -0.199451 0.070154 0.099285 -0.009553 -0.092482 0.472378 2C 3pz -1.457212 0.102316 0.398278 0.096111 0.189717 0.537035 2C 3px -0.289398 -0.019426 0.004145 -0.100155 0.237440 0.129490 2C 3py -0.895188 0.065713 0.335942 -0.063212 0.119387 0.049157 2C 1dz2 0.033879 -0.019263 -0.046710 -0.035251 -0.006246 0.040646 2C 1dxz 0.028056 0.019321 -0.028322 0.025832 -0.019688 0.030629 2C 1dyz -0.003069 -0.011545 -0.041935 -0.027019 -0.021365 0.041637 2C 1dx2y2 -0.021378 -0.001289 0.018105 -0.007262 0.001124 -0.004186 2C 1dxy -0.018210 0.017610 -0.022853 0.031590 -0.011764 0.008851 2C 2dz2 -0.430010 0.092936 0.176705 0.037245 -0.014930 -0.201880 2C 2dxz -0.223734 -0.055492 0.160320 -0.152290 -0.043429 -0.097274 2C 2dyz -0.239077 0.045726 0.229354 0.031278 0.078260 -0.026707 2C 2dx2y2 0.015770 -0.050819 -0.034973 -0.025832 0.055087 -0.089876 2C 2dxy -0.053893 0.035126 0.144862 -0.030604 -0.083382 -0.014259 2C 1f0 0.015468 0.005979 0.022669 -0.017280 -0.003123 -0.014770 2C 1f+1 -0.023886 -0.004378 -0.021324 0.002246 -0.007024 -0.001656 2C 1f-1 0.052545 0.019319 0.027030 0.019903 -0.011376 -0.057704 2C 1f+2 0.020327 -0.001739 -0.026768 0.014991 0.003943 0.027367 2C 1f-2 0.032166 -0.004404 0.058240 0.017907 0.028091 -0.078307 2C 1f+3 0.005884 -0.018230 -0.047734 -0.041143 -0.015530 0.075088 2C 1f-3 -0.031606 0.008080 0.059765 0.017932 0.010408 -0.075526 3C 1s 0.011607 0.001556 -0.006376 -0.004116 -0.007748 -0.011816 3C 2s 0.043546 0.004808 -0.021089 -0.014405 -0.027085 -0.042830 3C 3s -0.548311 0.011233 0.065854 0.094874 0.210086 0.342701 3C 4s 1.590136 -0.245807 0.388553 -0.067334 -0.256865 -0.339256 3C 5s 5.391083 -0.548039 1.044302 0.848049 0.425396 -2.223754 3C 1pz 0.017665 -0.008247 0.012196 0.092699 0.082508 0.151729 3C 1px 0.041524 -0.151325 0.098797 -0.090132 -0.000179 0.154496 3C 1py 0.250455 -0.016877 -0.107140 -0.055439 -0.116541 -0.101278 3C 2pz 0.133386 0.003444 0.125122 -0.271397 -0.129446 -0.367279 3C 2px 0.047876 0.200515 -0.036377 0.237634 -0.213667 -0.239401 3C 2py -1.178920 0.207299 -0.125997 0.030415 0.108616 0.033285 3C 3pz 0.796639 -0.104976 0.243227 0.188365 0.111396 -0.091945 3C 3px 0.560795 -0.164108 0.234083 -0.031961 0.066436 -0.075790 3C 3py -1.398967 0.133220 -0.318931 -0.235982 -0.104928 0.642276 3C 1dz2 -0.006055 -0.017263 0.026290 0.024473 -0.009116 0.018046 3C 1dxz -0.015261 0.019521 -0.024802 -0.025555 0.020328 -0.013600 3C 1dyz -0.008459 -0.000460 0.033476 0.015044 0.050269 0.017387 3C 1dx2y2 0.042519 -0.007257 0.027905 0.028640 0.063534 0.026005 3C 1dxy 0.015917 -0.025417 0.043845 0.020547 -0.000193 0.021804 3C 2dz2 -0.189532 0.022567 -0.088093 -0.185317 -0.019422 -0.115658 3C 2dxz 0.021837 0.044578 0.056233 0.097429 -0.091343 -0.077811 3C 2dyz -0.179385 0.047026 -0.214851 -0.000491 -0.164063 0.033462 3C 2dx2y2 -0.412285 0.130844 -0.141687 -0.029539 -0.190602 -0.174758 3C 2dxy -0.169776 0.066885 -0.166082 -0.129440 0.100872 -0.051828 3C 1f0 0.051003 -0.003465 -0.008323 0.006470 0.027230 -0.009984 3C 1f+1 0.020140 -0.033833 0.064814 0.071769 0.060422 0.073049 3C 1f-1 -0.020249 -0.005987 0.023788 0.010612 0.012680 0.025741 3C 1f+2 0.042728 0.011563 -0.060332 -0.034234 -0.053237 -0.066877 3C 1f-2 -0.006466 0.019832 -0.009492 -0.002342 0.005868 -0.029120 3C 1f+3 0.001497 -0.007021 0.025178 0.000083 0.059890 0.044172 3C 1f-3 -0.013643 -0.002675 0.020289 0.002137 0.025682 0.008762 4C 1s 0.012876 -0.001869 -0.004210 0.006583 0.007126 -0.000216 4C 2s 0.041326 -0.005949 -0.012870 0.022976 0.025083 -0.002194 4C 3s -0.922239 0.153443 0.042203 -0.039355 -0.026663 0.383664 4C 4s 3.678960 -0.716062 0.270522 -0.807536 -0.914439 -1.979824 4C 5s 0.139694 -0.263514 -0.681606 -1.031762 -0.963116 1.186759 4C 1pz -0.197816 -0.052230 -0.066860 -0.067427 0.016668 0.108814 4C 1px -0.049332 0.112020 -0.013414 0.087782 -0.062792 0.066537 4C 1py -0.110412 0.012305 -0.025156 0.028730 0.000600 0.148812 4C 2pz 0.317562 0.879694 0.656772 0.363907 -0.877936 -0.687137 4C 2px 0.073903 -2.623053 0.165528 -1.943104 1.479403 -0.500996 4C 2py 0.347705 -0.522080 0.353029 -0.668397 0.000045 -0.780446 4C 3pz -5.795465 0.328626 0.221223 -0.509315 0.245898 3.525609 4C 3px -1.130828 -0.839052 -0.050625 -0.307738 0.430604 0.579548 4C 3py -3.906646 -0.153242 0.064356 -0.376120 0.357639 2.470802 4C 1dz2 0.028122 -0.017489 -0.035434 -0.016899 -0.000094 0.034731 4C 1dxz 0.022437 0.017886 -0.011474 0.000435 -0.038093 0.013637 4C 1dyz 0.001830 -0.006385 -0.043202 -0.027282 -0.027533 0.034141 4C 1dx2y2 0.002213 0.000093 0.016454 0.012187 0.009017 -0.002154 4C 1dxy 0.000210 0.017747 -0.015375 0.016196 -0.007925 -0.000765 4C 2dz2 -0.148827 0.431935 -0.214444 0.483971 -0.099454 0.063229 4C 2dxz -0.106383 -0.810236 0.066424 -0.592180 0.454981 -0.013189 4C 2dyz 0.474582 -0.052672 -0.237875 0.056203 -0.038266 0.217444 4C 2dx2y2 -0.191595 0.003046 0.204513 -0.224818 -0.289575 -0.305252 4C 2dxy 0.102934 -0.776990 0.059760 -0.743117 0.307265 -0.201192 4C 1f0 -0.015236 -0.011980 -0.013412 -0.011151 0.005363 0.014757 4C 1f+1 -0.042267 0.015809 -0.012157 0.011412 0.020867 0.034034 4C 1f-1 -0.082356 0.016966 0.000056 0.014978 0.007799 0.038359 4C 1f+2 0.070268 0.030376 -0.009537 0.011826 -0.045022 -0.038733 4C 1f-2 -0.032333 -0.009129 0.008113 -0.013292 0.003532 0.004436 4C 1f+3 0.000436 0.044154 -0.000454 0.044095 -0.040735 0.022186 4C 1f-3 -0.042282 0.046746 0.003200 0.041686 -0.022569 0.010754 5C 1s -0.011977 0.004677 -0.001887 0.002519 0.002102 -0.003171 5C 2s -0.037885 0.014239 -0.005561 0.010403 0.009307 -0.009675 5C 3s 0.773830 -0.118310 0.007231 0.041670 -0.089499 -0.367882 5C 4s -2.948869 0.182458 0.185700 -0.788659 0.006158 2.428991 5C 5s -0.010934 0.320889 -0.762734 -1.037854 -1.235492 -0.547332 5C 1pz 0.071658 0.019850 -0.012660 0.013781 -0.074386 -0.124490 5C 1px 0.058855 -0.007787 -0.058352 -0.035946 0.119570 -0.068970 5C 1py -0.187196 0.000053 0.079475 0.003503 0.075585 0.096387 5C 2pz -0.201807 0.210480 0.038049 -0.051917 0.679971 0.479450 5C 2px 0.044591 -1.211561 0.927661 -0.286662 -1.802315 1.213140 5C 2py 0.273604 -0.053800 -0.501774 0.040196 -0.499320 -0.725228 5C 3pz 3.429791 0.021121 -0.039625 0.097998 -0.451381 -2.198400 5C 3px 2.245126 -0.551622 0.063324 -0.242337 -0.508849 -1.063466 5C 3py -5.710330 0.148027 -0.017845 -0.053386 0.804479 3.314441 5C 1dz2 0.013981 -0.011503 0.010643 0.006533 -0.003765 0.023371 5C 1dxz -0.002082 0.023262 -0.017325 -0.016475 0.000787 -0.013757 5C 1dyz -0.000957 -0.004074 0.035262 0.030463 0.035922 0.006354 5C 1dx2y2 0.031039 0.003850 0.025393 0.040048 0.038580 0.007584 5C 1dxy 0.014715 -0.027596 0.030651 -0.003990 0.029547 0.025000 5C 2dz2 -0.193167 0.248202 -0.130156 -0.018802 0.295809 -0.383338 5C 2dxz -0.217750 -0.205267 0.060446 -0.017503 -0.416027 -0.166504 5C 2dyz 0.372679 -0.234448 0.322747 0.217184 -0.266801 0.171505 5C 2dx2y2 -0.052506 -0.251683 0.327077 -0.105041 -0.555192 0.360049 5C 2dxy 0.145953 0.167178 -0.078884 -0.205414 0.811206 -0.028272 5C 1f0 -0.022902 -0.025308 0.015074 -0.017413 -0.015725 0.032373 5C 1f+1 0.028762 0.017142 -0.007529 0.034229 0.028738 -0.019684 5C 1f-1 -0.004658 -0.003244 -0.013852 -0.006782 -0.005673 0.025341 5C 1f+2 -0.059865 0.023974 -0.012559 -0.004058 0.009416 0.011510 5C 1f-2 -0.058214 0.021805 -0.010863 -0.009354 0.026749 0.025361 5C 1f+3 0.054531 0.016137 -0.011400 0.007008 0.025329 -0.058377 5C 1f-3 -0.033196 0.002501 0.002623 -0.001590 0.020526 0.035948 6C 1s -0.011983 -0.004046 -0.002443 0.002537 0.001975 -0.003094 6C 2s -0.038764 -0.012326 -0.007299 0.010665 0.008883 -0.009660 6C 3s 0.851723 0.090853 0.018063 0.031384 -0.084670 -0.329459 6C 4s -3.333604 -0.098579 0.188451 -0.741846 -0.001923 2.190957 6C 5s -0.057277 -0.236432 -0.790841 -1.082538 -1.221345 -0.530599 6C 1pz -0.099083 0.024241 0.018622 -0.011582 0.069214 0.109902 6C 1px -0.051493 -0.011606 0.045527 0.049035 -0.116265 0.093826 6C 1py 0.190151 0.004265 -0.079271 -0.003257 -0.074111 -0.086796 6C 2pz 0.368043 0.200740 -0.074330 0.094993 -0.641828 -0.377763 6C 2px -0.145698 -1.146175 -0.890060 0.058802 1.738814 -1.338454 6C 2py -0.304571 -0.117272 0.529021 -0.078884 0.494862 0.616845 6C 3pz -3.465817 0.102890 0.024324 -0.061771 0.448114 2.192690 6C 3px -2.289218 -0.495649 -0.068254 0.156199 0.491137 1.099118 6C 3py 5.744563 0.012376 0.048561 0.028173 -0.800264 -3.331347 6C 1dz2 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-0.003143 -0.016183 32O 1py -0.002655 -0.088787 -0.117026 0.039624 0.035117 -0.005986 32O 2pz -0.099209 0.040978 0.056730 0.044663 -0.004687 0.159315 32O 2px -0.017494 -0.094741 -0.172282 -0.005894 0.030602 0.053318 32O 2py -0.012443 0.211871 0.297713 -0.029909 -0.043791 0.001674 32O 3pz 0.085881 -0.030307 -0.061175 -0.078044 0.009911 0.000483 32O 3px -0.003533 -0.127841 0.120509 0.188397 0.120171 -0.062483 32O 3py -0.053951 -0.225362 -0.175523 0.142791 0.207425 -0.049951 32O 1dz2 -0.000054 0.000484 -0.001900 -0.002789 0.002092 -0.000116 32O 1dxz -0.001463 0.000752 -0.002394 0.002429 -0.001175 0.000875 32O 1dyz -0.000036 -0.000177 -0.000959 0.000408 0.000590 -0.001176 32O 1dx2y2 -0.001923 -0.004625 -0.001368 0.002593 0.000685 -0.000158 32O 1dxy -0.000299 -0.000857 0.002020 0.002277 -0.002474 0.000959 32O 2dz2 0.009125 0.052736 0.040877 0.029345 -0.069522 -0.047982 32O 2dxz -0.024736 -0.055515 -0.078394 0.035945 0.138614 0.057470 32O 2dyz 0.004532 0.003513 -0.001228 -0.088984 0.089291 0.089626 32O 2dx2y2 0.018523 0.232095 0.270731 -0.261677 -0.149044 0.081625 32O 2dxy -0.004210 -0.046524 -0.006899 0.043455 0.024741 0.030654 32O 1f0 -0.003640 0.012289 0.018595 0.003411 -0.000109 0.001406 32O 1f+1 0.000133 -0.008257 -0.012198 0.000804 -0.001007 0.001374 32O 1f-1 -0.005767 0.022848 0.031151 -0.001332 -0.003979 0.006791 32O 1f+2 0.001582 -0.007955 -0.011888 -0.004369 0.000989 -0.000068 32O 1f-2 0.005461 0.012793 0.018373 -0.004391 -0.003609 -0.008130 32O 1f+3 -0.001373 -0.003262 -0.004307 -0.000354 -0.000555 0.000859 32O 1f-3 -0.002877 -0.008210 -0.009973 0.004452 -0.000869 0.005701 33O 1s -0.002411 -0.005256 0.002801 0.006486 -0.005177 -0.004869 33O 2s -0.009415 -0.009843 0.007923 0.013268 -0.011743 -0.012539 33O 3s 0.102851 -0.084038 -0.032851 0.071563 -0.039295 0.003444 33O 4s -0.406385 0.795786 0.020096 -0.912694 0.528244 0.396826 33O 5s 1.265871 1.517730 0.154292 0.078565 1.395072 -1.548081 33O 1pz 0.022692 0.044387 -0.026401 -0.012354 0.071201 0.044392 33O 1px -0.028046 -0.032396 -0.009003 0.003927 -0.036046 0.015316 33O 1py 0.007285 -0.021004 0.001957 -0.012774 -0.012008 0.068828 33O 2pz -0.103820 0.292145 0.059535 -0.216719 0.212373 0.014733 33O 2px 0.171704 -0.422731 -0.042556 0.390961 -0.294367 -0.073639 33O 2py 0.010222 0.030144 -0.003662 0.035398 0.058219 -0.049098 33O 3pz -0.344178 1.001704 -0.349068 -0.591438 1.026612 0.574261 33O 3px -0.412374 -0.916086 -0.016764 0.136048 -0.822097 0.206542 33O 3py -0.117453 0.165608 -0.234957 -0.225979 0.097621 0.616119 33O 1dz2 -0.003183 -0.005255 0.004979 0.001916 -0.004266 0.000070 33O 1dxz 0.002753 0.002015 0.000096 -0.000470 -0.002435 0.000440 33O 1dyz -0.002661 -0.005254 0.005677 0.005478 -0.003047 -0.002770 33O 1dx2y2 0.003236 0.000172 -0.001685 0.001612 0.000083 0.003526 33O 1dxy 0.000478 0.000504 0.000135 0.002786 0.001159 -0.000219 33O 2dz2 -0.023585 -0.018074 0.038068 0.097803 0.059664 0.000942 33O 2dxz 0.137857 -0.344644 0.064741 0.164794 -0.414803 -0.081115 33O 2dyz -0.009336 -0.177905 0.096094 0.293914 -0.074795 -0.074923 33O 2dx2y2 0.111498 0.171679 -0.015741 -0.052449 0.169029 0.168728 33O 2dxy -0.151250 -0.085978 0.098174 0.131214 -0.027312 -0.146102 33O 1f0 0.002595 -0.009455 0.003416 0.007869 -0.008753 -0.002268 33O 1f+1 0.009977 -0.005871 -0.001791 0.007299 -0.006338 -0.000536 33O 1f-1 0.000653 0.002654 0.001291 -0.001298 0.002019 -0.001545 33O 1f+2 -0.009714 0.013454 0.000132 -0.013330 0.008859 0.008929 33O 1f-2 0.005892 0.000607 -0.001181 0.001159 -0.003454 -0.000667 33O 1f+3 -0.005891 0.008868 -0.001588 -0.008735 0.004605 0.002093 33O 1f-3 0.000737 0.001727 -0.000398 -0.002117 0.000515 0.000792 34O 1s 0.002086 0.005051 0.005726 0.001477 -0.001836 0.007052 34O 2s 0.008416 0.012021 0.013665 0.003383 -0.002131 0.016120 34O 3s -0.097695 0.010612 0.010613 0.001702 -0.073317 0.048839 34O 4s 0.405602 -0.374561 -0.466842 -0.192668 0.529723 -0.798012 34O 5s -1.447389 -0.870696 -0.222525 0.832753 1.910342 0.321968 34O 1pz 0.007965 0.019634 -0.000660 -0.052281 -0.016568 -0.033437 34O 1px -0.036815 -0.063311 -0.025580 0.016298 0.042705 -0.043678 34O 1py 0.006838 0.020523 0.017208 -0.025347 0.045734 0.060961 34O 2pz -0.047457 0.021879 0.033258 0.076411 -0.040827 0.049328 34O 2px 0.177925 -0.189351 -0.202008 -0.033243 0.442801 -0.390996 34O 2py -0.001032 0.000226 -0.001349 0.004028 -0.116170 0.035035 34O 3pz 0.152956 -0.071250 -0.222045 -0.285035 -0.233806 -0.415397 34O 3px -0.272896 -0.613693 -0.570061 0.346072 0.869842 -0.860236 34O 3py -0.542104 0.442730 0.484823 -0.192086 0.138725 0.727697 34O 1dz2 0.000301 -0.000738 -0.002166 0.003247 -0.000375 0.000396 34O 1dxz 0.001255 0.003825 0.002449 -0.001342 0.001174 0.001378 34O 1dyz -0.001038 -0.003652 -0.005789 -0.001916 -0.000738 -0.002318 34O 1dx2y2 0.000028 -0.004020 -0.001649 0.005775 -0.003894 -0.000004 34O 1dxy -0.005550 -0.003788 -0.005044 -0.000091 -0.001430 -0.002444 34O 2dz2 0.111503 0.120976 0.031657 0.039535 -0.116642 0.220256 34O 2dxz -0.154898 0.126823 0.012259 -0.086375 -0.072259 0.013683 34O 2dyz -0.055685 -0.182698 -0.270764 -0.119035 0.053414 -0.179855 34O 2dx2y2 0.022197 -0.241534 -0.222815 0.131234 0.189885 -0.303547 34O 2dxy -0.144487 0.061275 -0.020580 -0.185619 -0.047526 0.072983 34O 1f0 0.003441 -0.000313 -0.002788 -0.000571 0.001379 -0.003073 34O 1f+1 -0.010912 0.001656 0.004606 0.003429 -0.008750 0.011024 34O 1f-1 0.002137 0.000758 0.001575 -0.004924 0.004279 -0.005091 34O 1f+2 0.001728 0.005247 0.003194 0.001491 -0.003572 0.002289 34O 1f-2 0.000262 -0.001001 0.000602 -0.000517 -0.001818 0.002147 34O 1f+3 -0.008086 0.007276 0.008775 -0.000572 -0.005312 0.014275 34O 1f-3 0.008086 -0.000330 -0.000444 0.002422 0.006641 -0.006756 35O 1s -0.001091 0.002615 0.004970 -0.006396 0.002878 -0.007441 35O 2s -0.006210 0.002689 0.012235 -0.013803 0.005776 -0.016958 35O 3s 0.100824 0.106683 0.001960 -0.062501 0.032008 -0.044478 35O 4s -0.488691 -0.673403 -0.374543 0.782384 -0.374781 0.835488 35O 5s 1.514136 -2.441801 -0.293297 1.759699 -0.294714 -1.138513 35O 1pz -0.005139 0.008628 0.014938 -0.007866 -0.029647 0.072981 35O 1px 0.025240 -0.073912 -0.010494 0.079565 -0.005032 0.003270 35O 1py 0.006994 -0.000262 -0.030358 0.024058 0.017842 0.031158 35O 2pz 0.009497 -0.042060 0.001675 0.041371 0.069034 -0.041548 35O 2px -0.199854 -0.505621 -0.177495 0.488355 -0.157693 0.335328 35O 2py -0.056128 -0.240101 -0.033238 0.214457 -0.071747 0.138344 35O 3pz -0.589608 -0.094312 -0.245471 0.148865 -0.422222 0.694537 35O 3px 0.262048 -1.464217 -0.445583 1.093969 -0.398137 0.169839 35O 3py -0.024748 -0.507899 -0.500356 0.475650 -0.127591 0.507768 35O 1dz2 0.002105 -0.000152 -0.001917 0.000352 0.007331 -0.000170 35O 1dxz -0.003719 0.002248 0.000327 0.001695 0.003373 -0.000203 35O 1dyz -0.001711 0.001765 0.004806 -0.000981 0.005306 -0.002225 35O 1dx2y2 0.000257 0.000886 0.000829 -0.000880 -0.000677 -0.001490 35O 1dxy -0.001162 0.003723 0.002205 -0.002421 0.002687 -0.001487 35O 2dz2 0.136022 0.239488 0.131084 -0.257250 0.194704 -0.138982 35O 2dxz -0.080129 -0.064107 -0.018095 0.140227 -0.050371 0.069182 35O 2dyz -0.080427 0.048954 0.219000 -0.126959 0.146262 -0.195592 35O 2dx2y2 -0.098645 -0.329699 -0.054223 0.294465 -0.063552 0.077624 35O 2dxy 0.104156 -0.181491 -0.125945 0.189913 0.071371 0.138422 35O 1f0 0.005552 0.000973 -0.003169 -0.001456 0.001333 -0.002290 35O 1f+1 0.004560 0.011943 0.002585 -0.007712 0.009595 -0.010835 35O 1f-1 0.004723 0.002908 0.001760 -0.003246 0.003082 -0.007181 35O 1f+2 -0.003287 0.000436 0.001070 -0.000033 0.003734 -0.001730 35O 1f-2 -0.004215 -0.003224 0.001843 0.006096 0.002942 0.006000 35O 1f+3 0.003231 0.006149 0.004431 -0.004486 0.003028 -0.004164 35O 1f-3 0.013382 0.014491 0.005518 -0.013135 0.005187 -0.015768 366 367 368 369 370 371 2.08368 2.08469 2.09897 2.10295 2.12466 2.12830 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.001354 0.002598 -0.001643 0.000548 -0.000040 -0.000634 0Cu 2s -0.000316 -0.002895 0.002832 -0.000553 0.000018 0.003186 0Cu 3s 0.017886 0.030449 -0.017543 0.006484 -0.000505 -0.003350 0Cu 4s -0.017259 -0.004769 -0.007692 -0.003866 0.000947 -0.035031 0Cu 5s 0.092049 -0.133346 0.186595 -0.073708 -0.014986 0.329359 0Cu 6s 0.350181 0.241419 0.127970 -0.323879 0.062984 -0.169479 0Cu 1pz 0.018681 -0.011181 -0.012174 -0.005813 -0.011178 -0.008596 0Cu 1px 0.022102 0.017799 -0.002801 -0.005201 0.001459 0.001722 0Cu 1py -0.005319 -0.001742 -0.010650 0.015821 0.009751 -0.013289 0Cu 2pz -0.065900 0.044522 0.044690 0.021983 0.047020 0.031599 0Cu 2px -0.078316 -0.061676 0.009838 0.019853 -0.002801 -0.006974 0Cu 2py 0.016160 0.004239 0.040073 -0.060979 -0.034960 0.048014 0Cu 3pz 0.064263 -0.092680 -0.058184 -0.034907 -0.117419 -0.037968 0Cu 3px 0.078131 0.049213 -0.009422 -0.033020 -0.019313 0.014508 0Cu 3py 0.012303 0.016080 -0.063446 0.114457 0.036371 -0.053393 0Cu 1dz2 -0.012077 0.004819 -0.017520 -0.001309 -0.040897 0.014113 0Cu 1dxz 0.006847 0.027640 -0.011945 -0.003411 0.053260 0.010051 0Cu 1dyz 0.016541 0.025596 0.007388 -0.000925 -0.002728 0.009675 0Cu 1dx2y2 0.005403 0.011372 0.000083 -0.008587 0.006563 0.049495 0Cu 1dxy -0.026209 -0.040185 -0.002036 0.022666 -0.005917 0.038817 0Cu 2dz2 -0.005823 0.017111 -0.018399 -0.002285 0.005626 0.015603 0Cu 2dxz 0.002856 0.007108 -0.003073 0.003807 -0.007792 -0.015928 0Cu 2dyz -0.019590 0.026931 -0.042353 -0.000105 0.001500 0.055015 0Cu 2dx2y2 -0.000062 -0.005975 0.000390 0.003301 -0.007537 0.012576 0Cu 2dxy -0.009043 0.010699 -0.008536 -0.013070 0.002473 0.017092 0Cu 3dz2 0.089824 -0.164016 0.286236 0.043151 0.127105 -0.180480 0Cu 3dxz -0.004476 -0.123931 0.046535 -0.001382 -0.165273 0.078306 0Cu 3dyz 0.140878 -0.362452 0.497923 0.063489 0.017162 -0.471927 0Cu 3dx2y2 -0.001127 -0.019648 0.024565 0.008967 0.014601 -0.292077 0Cu 3dxy 0.169644 0.039766 0.159163 0.033378 0.009507 -0.299933 0Cu 4pz 0.255085 0.240938 -0.066380 0.137795 0.401447 -0.102090 0Cu 4px 0.207063 0.165854 -0.025263 0.083944 0.150232 -0.005191 0Cu 4py -0.475248 -0.266201 0.139439 -0.344122 0.169834 -0.147077 0Cu 4dz2 -0.386978 0.092892 -0.950330 -0.393888 -0.163117 -0.456599 0Cu 4dxz 0.582036 0.066186 0.098653 0.325239 0.061082 0.525628 0Cu 4dyz -0.233257 0.288286 -2.915298 -1.231149 -0.369677 -1.415618 0Cu 4dx2y2 0.002242 0.116064 -0.613744 -0.461335 0.066221 -0.561500 0Cu 4dxy -0.302406 0.166931 -1.303755 0.094924 -0.141230 -0.631897 0Cu 1f0 0.000248 0.004252 -0.002482 0.001756 0.000850 0.001403 0Cu 1f+1 0.001878 -0.001077 0.002666 -0.000221 -0.003238 -0.001483 0Cu 1f-1 -0.000992 -0.000209 -0.005180 0.005966 -0.004562 0.003159 0Cu 1f+2 0.002264 0.008645 -0.000201 0.000265 0.007849 0.000637 0Cu 1f-2 0.004831 0.000446 0.006261 0.007085 -0.001385 -0.002448 0Cu 1f+3 -0.001137 -0.001900 -0.000482 -0.002470 -0.002401 0.000796 0Cu 1f-3 0.001362 0.002771 -0.004931 0.000475 0.001130 0.002167 1Cu 1s 0.002659 0.001282 0.001889 -0.000803 -0.000081 0.000046 1Cu 2s -0.003350 -0.000101 -0.003309 0.000855 0.000540 -0.002699 1Cu 3s 0.030506 0.017266 0.020069 -0.009443 -0.000194 -0.003830 1Cu 4s -0.001093 -0.018647 0.009089 0.004460 -0.005936 0.037685 1Cu 5s -0.158481 0.106418 -0.225262 0.070490 0.047307 -0.327892 1Cu 6s 0.192322 0.387812 -0.117735 0.316719 0.029218 0.139064 1Cu 1pz 0.014099 -0.017186 -0.012973 -0.004829 0.011958 -0.006117 1Cu 1px -0.013790 -0.025028 -0.002563 -0.004323 -0.001453 0.000683 1Cu 1py 0.001058 0.006586 -0.009500 0.014774 -0.007037 -0.014306 1Cu 2pz -0.054545 0.059402 0.046852 0.018318 -0.049814 0.021514 1Cu 2px 0.047408 0.088373 0.008818 0.016578 0.002880 -0.003583 1Cu 2py -0.001886 -0.020588 0.035585 -0.056854 0.025221 0.051322 1Cu 3pz 0.099801 -0.046559 -0.054219 -0.029795 0.119806 -0.015856 1Cu 3px -0.034607 -0.085520 -0.006648 -0.028347 0.018512 0.013798 1Cu 3py -0.016965 -0.008447 -0.055460 0.106799 -0.026586 -0.054000 1Cu 1dz2 0.006315 -0.013539 0.015859 0.000113 -0.037694 -0.021140 1Cu 1dxz 0.024837 0.009757 0.015469 0.003867 0.053300 -0.000279 1Cu 1dyz 0.023724 0.017846 -0.006994 0.000460 -0.000550 -0.010916 1Cu 1dx2y2 0.011042 0.006174 0.001760 0.008921 0.015207 -0.048907 1Cu 1dxy -0.035971 -0.031026 0.002640 -0.023265 0.002269 -0.038028 1Cu 2dz2 0.019439 -0.006781 0.020060 0.001672 0.007543 -0.016942 1Cu 2dxz 0.007524 0.003612 0.003553 -0.004575 -0.009230 0.013816 1Cu 2dyz 0.031128 -0.020054 0.044746 -0.000292 0.011312 -0.058231 1Cu 2dx2y2 -0.005884 -0.000364 -0.000606 -0.003128 -0.004617 -0.014320 1Cu 2dxy 0.011707 -0.009651 0.008970 0.013002 0.004883 -0.018745 1Cu 3dz2 -0.182203 0.099739 -0.293253 -0.035271 0.093105 0.213882 1Cu 3dxz -0.120890 -0.015970 -0.060856 0.004072 -0.147906 -0.100792 1Cu 3dyz -0.385123 0.138166 -0.517617 -0.059973 -0.072864 0.487412 1Cu 3dx2y2 -0.019751 -0.004199 -0.029204 -0.011860 -0.040509 0.290800 1Cu 3dxy 0.013943 0.187004 -0.163986 -0.035213 -0.045745 0.298152 1Cu 4pz -0.179172 -0.319047 -0.118014 0.142181 -0.380929 -0.167308 1Cu 4px -0.120667 -0.250774 -0.044095 0.079168 -0.154355 -0.044896 1Cu 4py 0.200643 0.513669 0.143533 -0.350164 -0.125224 -0.192354 1Cu 4dz2 0.158282 -0.360461 0.934811 0.387367 -0.248117 0.419753 1Cu 4dxz -0.012717 0.566776 -0.075409 -0.341211 0.159110 -0.527600 1Cu 4dyz 0.296999 -0.166520 2.898372 1.218940 -0.667731 1.356316 1Cu 4dx2y2 0.082438 0.012947 0.619689 0.485729 -0.057075 0.595818 1Cu 4dxy 0.191331 -0.275377 1.306365 -0.110838 -0.252163 0.616153 1Cu 1f0 -0.004219 -0.000758 -0.002676 0.001501 -0.001129 0.001476 1Cu 1f+1 0.001188 -0.001728 0.002969 -0.000165 0.003448 -0.000990 1Cu 1f-1 -0.000162 0.001609 -0.004400 0.005571 0.003704 0.003849 1Cu 1f+2 -0.007915 -0.003814 -0.000728 0.000102 -0.007803 -0.000602 1Cu 1f-2 -0.000289 -0.004798 0.006527 0.006844 0.001560 -0.002173 1Cu 1f+3 0.001814 0.001516 -0.000224 -0.002351 0.002302 0.000963 1Cu 1f-3 -0.002371 -0.001724 -0.004974 0.000368 -0.001504 0.001959 2C 1s -0.006337 0.000155 0.003246 -0.002072 0.003195 0.002815 2C 2s -0.023803 0.001469 0.013112 -0.008743 0.011520 0.009030 2C 3s 0.202391 0.011450 -0.111096 0.094250 -0.142791 -0.063623 2C 4s -0.294579 -0.170115 0.132251 -0.105082 0.381947 0.043505 2C 5s 1.391892 -0.460000 -0.906251 0.809934 0.860667 -0.123674 2C 1pz 0.012812 0.034731 0.008262 -0.015158 -0.054467 -0.050328 2C 1px -0.094200 0.044574 0.045337 0.050179 0.089106 -0.032059 2C 1py 0.156512 -0.055995 -0.114435 0.093411 -0.029171 -0.006627 2C 2pz 0.010075 -0.219844 -0.121529 0.078226 0.157298 0.009624 2C 2px 0.389448 -0.067585 0.064086 -0.033494 -0.127008 0.205166 2C 2py -0.423787 0.100488 0.340813 -0.133669 0.138827 0.020904 2C 3pz 0.263914 -0.047077 -0.106928 0.087754 0.250707 -0.012464 2C 3px -0.073371 -0.010735 -0.167413 -0.035773 0.115371 -0.183668 2C 3py 0.288925 -0.183110 -0.278987 0.228389 0.158330 -0.092935 2C 1dz2 -0.047903 0.026037 0.038764 -0.005228 0.015081 0.014330 2C 1dxz -0.045364 0.001396 0.008046 -0.015255 -0.032066 -0.011307 2C 1dyz -0.021435 0.002242 0.006341 -0.011566 0.003201 0.027126 2C 1dx2y2 0.019866 0.004696 -0.015712 0.005274 -0.006716 0.020263 2C 1dxy -0.007637 -0.037914 -0.001709 -0.004130 -0.012578 -0.043163 2C 2dz2 0.214486 -0.185377 -0.276490 0.076225 -0.042110 -0.045728 2C 2dxz 0.324308 -0.087564 0.013515 0.091771 0.066010 0.124333 2C 2dyz -0.078280 0.023010 0.076102 -0.018736 0.076542 -0.074972 2C 2dx2y2 0.058184 -0.006800 -0.011659 0.030912 -0.024920 -0.009252 2C 2dxy 0.109845 0.055413 0.100565 -0.053286 0.039938 0.074511 2C 1f0 0.003947 0.029976 -0.027034 -0.008554 -0.009298 0.037146 2C 1f+1 0.000440 -0.026198 0.024734 0.001256 0.000611 -0.025297 2C 1f-1 -0.003200 -0.010643 0.001450 0.005837 0.000013 -0.035162 2C 1f+2 -0.024286 -0.002585 0.034095 -0.001169 0.004823 -0.029242 2C 1f-2 0.046036 0.002250 -0.012792 0.025302 -0.021670 0.004208 2C 1f+3 -0.057408 0.023874 0.045473 -0.009817 -0.004685 0.039901 2C 1f-3 0.079529 -0.017305 -0.046532 0.015017 0.002229 -0.000496 3C 1s -0.003913 0.002400 0.000216 0.004326 -0.003376 -0.000474 3C 2s -0.014390 0.008053 0.000576 0.019002 -0.013291 -0.003489 3C 3s 0.152460 -0.009197 0.024504 -0.194180 0.157957 0.040284 3C 4s -0.328239 -0.347553 -0.185767 0.372812 -0.438014 -0.102589 3C 5s 0.917201 -0.547013 -0.205033 -1.520116 -0.585099 0.513622 3C 1pz 0.010705 -0.125544 0.051909 -0.171699 0.059685 0.110895 3C 1px 0.108438 0.134368 -0.103319 -0.079423 0.044833 -0.146968 3C 1py -0.025989 0.043317 0.006183 -0.087285 0.005631 -0.009542 3C 2pz -0.071982 0.067835 -0.136368 0.528690 -0.252555 -0.283058 3C 2px -0.161943 -0.252739 0.018487 0.190244 -0.091852 0.264353 3C 2py 0.108440 0.250329 0.039614 0.155380 0.114324 0.036779 3C 3pz 0.092687 -0.300635 -0.090868 -0.356467 -0.104827 0.121334 3C 3px 0.165064 0.003387 0.087463 -0.044011 -0.038484 0.116345 3C 3py -0.126531 0.105132 0.105658 0.205523 0.203121 -0.093143 3C 1dz2 0.017135 -0.001512 0.000701 -0.013556 0.012676 -0.026120 3C 1dxz -0.020181 0.006333 -0.002167 0.017075 -0.017082 0.023534 3C 1dyz 0.011396 -0.016022 0.004938 0.003583 -0.008841 0.013415 3C 1dx2y2 0.010060 -0.027485 0.016340 -0.053709 -0.004881 0.036603 3C 1dxy 0.020906 0.008217 -0.028194 -0.025094 0.023747 -0.009806 3C 2dz2 0.012748 0.134675 -0.031055 0.197459 -0.112886 -0.130296 3C 2dxz -0.040427 -0.088212 -0.004397 0.036479 0.042439 0.087338 3C 2dyz 0.016669 0.081745 0.017281 -0.218636 0.154983 0.074636 3C 2dx2y2 -0.055886 0.163158 -0.062016 0.340402 0.012787 -0.008926 3C 2dxy -0.021441 0.009177 0.132635 0.041593 -0.047046 -0.057892 3C 1f0 -0.004507 0.004717 0.001642 -0.032160 -0.000460 0.037633 3C 1f+1 0.040642 -0.019107 0.008654 -0.083911 0.030618 0.022685 3C 1f-1 0.016811 0.003868 -0.008355 -0.014532 0.006902 -0.019032 3C 1f+2 -0.022621 0.028658 -0.010577 0.024948 -0.017384 -0.016669 3C 1f-2 -0.007018 0.003858 0.003894 0.005259 0.002028 0.025772 3C 1f+3 -0.014465 -0.002911 -0.037847 -0.033312 0.003479 0.050398 3C 1f-3 0.010270 0.008492 -0.024938 -0.021035 -0.000101 0.009013 4C 1s 0.001227 0.005494 0.000441 0.001276 -0.004202 -0.001594 4C 2s 0.008519 0.017506 -0.001216 0.005074 -0.013841 -0.005659 4C 3s -0.321144 0.176058 0.230390 -0.507639 0.320378 -0.177239 4C 4s 1.449438 -1.859622 -1.325612 3.052072 -1.277645 1.436606 4C 5s -1.115017 -0.516598 0.501819 0.363429 0.308145 0.672417 4C 1pz 0.054266 -0.036554 0.112863 0.052058 0.144196 -0.026042 4C 1px -0.152254 0.086133 -0.411806 -0.105817 -0.309915 0.129193 4C 1py -0.055052 0.007812 -0.056732 -0.127522 -0.007088 0.034102 4C 2pz -0.081931 -0.601959 -1.610371 0.051757 -0.711452 0.120001 4C 2px 1.555070 -0.317884 4.059867 1.660805 1.512756 0.714724 4C 2py 0.518692 -0.385464 0.556843 1.105705 0.059567 0.346376 4C 3pz 0.166031 -0.538967 -0.649297 0.352884 1.213767 0.022662 4C 3px 0.119936 0.006760 1.010165 0.715949 0.225846 0.931408 4C 3py -0.005182 -0.188739 0.145596 0.355608 0.833559 0.364918 4C 1dz2 -0.045077 0.012449 0.011599 0.002856 -0.014999 0.026574 4C 1dxz -0.018347 -0.012313 0.017484 -0.004133 0.040848 -0.023183 4C 1dyz -0.035218 0.015018 0.017252 -0.016738 0.001598 0.017492 4C 1dx2y2 0.024311 0.010600 -0.020054 0.003904 0.008157 0.006343 4C 1dxy -0.002021 -0.029463 0.022192 -0.005763 0.024132 -0.050273 4C 2dz2 -0.134746 -0.036450 -0.964836 -0.423318 -0.348023 -0.124760 4C 2dxz 0.709421 0.092593 1.428375 0.164535 0.584442 0.237836 4C 2dyz -0.126141 0.064375 0.099230 0.004383 -0.057101 0.087090 4C 2dx2y2 0.495369 -0.463691 -0.183096 0.363452 -0.083745 0.187670 4C 2dxy 0.546553 -0.119244 0.818158 0.607583 0.351866 0.318280 4C 1f0 0.001134 0.026291 0.026373 0.012412 0.015882 0.000325 4C 1f+1 -0.025970 0.018414 -0.006283 -0.027132 -0.009896 -0.012423 4C 1f-1 -0.008890 0.001014 -0.010701 -0.022294 0.020125 -0.019013 4C 1f+2 -0.011536 -0.022657 -0.042146 0.025590 -0.027377 -0.013195 4C 1f-2 0.002647 0.009632 0.003434 0.010186 -0.009295 0.013907 4C 1f+3 -0.004139 -0.016657 -0.027864 -0.035721 0.019552 -0.025933 4C 1f-3 -0.013510 0.008098 -0.020261 -0.027990 0.013984 -0.050887 5C 1s 0.005050 0.005336 0.002683 -0.002749 0.006088 -0.000841 5C 2s 0.018829 0.017746 0.009559 -0.013447 0.020774 -0.001852 5C 3s -0.348470 0.105018 -0.133498 0.684634 -0.354949 -0.054795 5C 4s 1.340682 -1.502084 0.327119 -3.570516 1.179905 0.449810 5C 5s -0.463798 -0.365670 0.097055 0.413696 -0.631628 -0.296549 5C 1pz -0.054160 0.127402 -0.112132 -0.011096 0.024962 0.037645 5C 1px 0.022678 -0.198893 0.410700 0.085966 -0.224000 -0.151552 5C 1py 0.016906 -0.046536 0.103868 0.016688 -0.010456 -0.089048 5C 2pz 0.109081 -1.376668 1.299868 -0.034702 -0.242638 0.203317 5C 2px 0.433150 2.296680 -4.377841 -1.365239 1.270081 -0.252154 5C 2py -0.061960 1.148598 -0.928785 0.610571 0.085579 0.007473 5C 3pz 0.078991 -0.236334 0.393980 0.001657 -0.714125 0.510881 5C 3px 0.174549 0.372381 -1.485837 -0.736642 -0.369021 -1.191421 5C 3py -0.197997 0.449799 -0.129968 0.603800 1.103504 -0.426291 5C 1dz2 0.003287 -0.008267 0.004118 -0.005286 -0.013875 -0.035211 5C 1dxz -0.025562 0.004200 -0.014581 0.013690 0.020793 0.045150 5C 1dyz 0.016219 -0.015427 -0.001712 -0.019230 0.010643 0.034424 5C 1dx2y2 0.006155 -0.007502 0.003413 -0.033943 0.024826 0.040723 5C 1dxy 0.029555 0.006421 -0.000138 -0.028408 -0.003337 -0.031562 5C 2dz2 -0.141011 -0.150404 0.374571 0.791647 -0.295485 0.007427 5C 2dxz 0.065789 0.776151 -0.719408 0.367198 0.092337 -0.213059 5C 2dyz -0.040949 0.276661 -0.659322 -0.095554 0.177731 0.050326 5C 2dx2y2 0.163071 0.135069 -0.959172 -0.184543 0.228885 0.059546 5C 2dxy 0.003822 -0.883459 1.240944 0.302449 -0.584816 -0.273389 5C 1f0 0.022317 0.026339 -0.031939 0.004008 0.017702 -0.040490 5C 1f+1 -0.017918 -0.023531 0.021743 0.031879 -0.006447 0.037397 5C 1f-1 0.010258 -0.005652 -0.012098 0.010861 -0.002162 0.007623 5C 1f+2 -0.007012 -0.022418 0.037361 -0.010856 -0.005060 0.009378 5C 1f-2 -0.006712 -0.041941 0.029674 -0.009428 0.021887 0.031506 5C 1f+3 -0.012455 -0.011760 0.036404 0.045548 -0.006218 0.022392 5C 1f-3 0.011589 -0.017778 0.024052 -0.020374 0.003803 0.005353 6C 1s 0.005124 0.005669 -0.001922 0.002801 0.005654 0.000950 6C 2s 0.016696 0.021012 -0.007116 0.013574 0.019394 0.002434 6C 3s 0.176413 -0.350483 0.103056 -0.701969 -0.322862 -0.013746 6C 4s -1.887215 1.222050 -0.247728 3.667238 1.048144 -0.073204 6C 5s -0.295888 -0.572428 -0.079479 -0.395543 -0.701693 0.184612 6C 1pz -0.139914 0.050009 -0.106752 -0.009022 -0.031486 0.033938 6C 1px 0.194024 -0.009005 0.417254 0.097200 0.242496 -0.113754 6C 1py 0.050775 -0.018984 0.098747 0.016888 0.025941 -0.080986 6C 2pz 1.425044 0.015969 1.306640 -0.041715 0.206025 0.183454 6C 2px -2.151416 -0.692838 -4.453088 -1.451722 -1.131862 -0.476099 6C 2py -1.210233 -0.034702 -0.953433 0.627581 -0.111996 0.086634 6C 3pz 0.150827 0.054039 0.464084 0.037160 0.606681 0.575818 6C 3px -0.383456 -0.190360 -1.470302 -0.697687 0.618921 -1.156719 6C 3py -0.339045 -0.000639 -0.253540 0.545836 -1.025659 -0.485586 6C 1dz2 -0.008968 0.003573 -0.003712 0.006039 -0.019833 0.032011 6C 1dxz 0.006177 -0.026667 0.016015 -0.012824 0.028877 -0.041455 6C 1dyz -0.017851 0.013541 0.000125 0.018267 0.016618 -0.031949 6C 1dx2y2 -0.008354 0.006086 -0.003698 0.034667 0.031528 -0.035622 6C 1dxy 0.000686 0.034108 0.001771 0.027582 -0.009837 0.030916 6C 2dz2 -0.105657 -0.179810 -0.366193 -0.823712 -0.257102 -0.112111 6C 2dxz 0.783593 0.134612 0.749818 -0.362872 0.065379 0.158630 6C 2dyz 0.287482 -0.011324 0.644171 0.116514 0.189209 -0.007887 6C 2dx2y2 0.090122 0.155484 0.966818 0.218427 0.225278 -0.011771 6C 2dxy -0.910437 -0.057601 -1.241066 -0.342508 -0.621149 0.209946 6C 1f0 -0.021765 -0.027508 -0.035310 0.003659 -0.009621 -0.040720 6C 1f+1 0.019928 0.022257 0.024761 0.031682 -0.001994 0.038551 6C 1f-1 0.009012 -0.010596 -0.014073 0.009539 0.000816 0.010251 6C 1f+2 0.021658 0.009084 0.036780 -0.011330 0.003646 0.010221 6C 1f-2 0.043642 0.011393 0.028279 -0.010517 -0.025926 0.027019 6C 1f+3 0.006965 0.015097 0.037167 0.047420 -0.000274 0.024195 6C 1f-3 0.022614 -0.011483 0.023823 -0.020828 -0.003543 0.002408 7C 1s 0.005050 0.002030 -0.001169 -0.001854 -0.004153 0.000585 7C 2s 0.015529 0.010916 -0.001108 -0.007040 -0.013809 0.002267 7C 3s 0.216739 -0.268091 -0.198570 0.531364 0.270956 0.234652 7C 4s -2.021974 1.026367 1.243583 -3.102898 -0.955518 -1.617674 7C 5s -0.460296 -1.087598 -0.599649 -0.307318 0.409667 -0.508926 7C 1pz 0.044981 -0.056359 0.098173 0.049546 -0.139834 -0.046494 7C 1px -0.098031 0.146544 -0.402467 -0.106460 0.285016 0.183612 7C 1py -0.006957 0.046367 -0.060720 -0.134619 0.005020 0.034993 7C 2pz 0.559483 0.263853 -1.531136 0.039242 0.686233 0.186055 7C 2px 0.530583 -1.546846 3.912460 1.698132 -1.659028 0.410707 7C 2py 0.420783 -0.415862 0.544718 1.132905 -0.152797 0.314416 7C 3pz 0.731640 -0.231747 -0.787375 0.250979 -1.196060 -0.244746 7C 3px 0.050294 -0.097629 0.982824 0.697764 -0.411240 0.853909 7C 3py 0.310610 -0.069349 0.064184 0.284630 -0.897657 0.187819 7C 1dz2 0.015129 -0.040016 -0.011786 -0.001558 -0.009618 -0.025668 7C 1dxz -0.008831 -0.017763 -0.018190 0.006258 0.036141 0.030756 7C 1dyz 0.016696 -0.030110 -0.019200 0.017426 0.004321 -0.016190 7C 1dx2y2 0.007314 0.024687 0.021449 -0.003787 0.009109 -0.003821 7C 1dxy -0.026372 -0.004561 -0.023846 0.006414 0.015034 0.054860 7C 2dz2 -0.018461 -0.182517 0.916478 0.420189 -0.384110 0.088495 7C 2dxz -0.021498 0.770808 -1.349886 -0.181005 0.627194 -0.135963 7C 2dyz 0.071475 -0.082073 -0.122189 0.003134 -0.036481 -0.110327 7C 2dx2y2 -0.510221 0.380913 0.186413 -0.357493 -0.045057 -0.170204 7C 2dxy -0.224073 0.555182 -0.750129 -0.633573 0.412377 -0.245382 7C 1f0 -0.025805 -0.005727 0.024581 0.012480 -0.017043 0.000644 7C 1f+1 -0.019916 0.020705 -0.006553 -0.026656 0.012820 -0.011377 7C 1f-1 -0.001482 0.007300 -0.013016 -0.023052 -0.016475 -0.021584 7C 1f+2 0.017683 0.016312 -0.038888 0.026694 0.029026 -0.005020 7C 1f-2 -0.010391 -0.003913 0.000917 0.010308 0.005915 0.017297 7C 1f+3 0.014671 0.006646 -0.024499 -0.039146 -0.013423 -0.030690 7C 1f-3 -0.012816 0.012468 -0.018846 -0.029131 -0.004351 -0.052370 8C 1s 0.003448 -0.004234 -0.000393 -0.004435 -0.003331 -0.000253 8C 2s 0.011978 -0.015632 -0.001120 -0.019464 -0.013242 0.000216 8C 3s -0.045387 0.168003 -0.012723 0.197182 0.155595 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-0.014896 -0.010860 33O 1f-1 -0.003082 0.003925 -0.007506 -0.003858 0.008541 0.008112 33O 1f+2 0.002632 0.005759 -0.028784 0.000164 0.020819 0.004440 33O 1f-2 0.004954 -0.003348 0.010109 -0.000180 -0.006491 -0.008547 33O 1f+3 -0.001797 0.005009 -0.014159 -0.002772 0.009866 -0.000704 33O 1f-3 0.001541 -0.000277 -0.003444 -0.000500 -0.000665 -0.001423 34O 1s 0.002094 0.005002 0.000402 0.002058 0.003760 0.001186 34O 2s 0.001773 0.012221 -0.006700 0.002755 0.006610 0.004496 34O 3s 0.086256 0.007835 0.209633 0.071017 0.067053 -0.013487 34O 4s -0.624480 -0.386580 -1.087399 -0.370432 -0.648471 -0.127082 34O 5s -0.311315 -0.480817 -2.741190 -2.655652 -0.308609 0.227993 34O 1pz 0.032998 -0.014047 0.015121 -0.036386 -0.026185 -0.013146 34O 1px 0.027527 -0.033538 -0.020870 -0.089127 -0.002148 -0.007996 34O 1py 0.000930 0.028562 0.049023 0.053961 -0.025014 0.060797 34O 2pz 0.027517 0.048756 0.002257 0.011450 0.035178 0.030533 34O 2px -0.406837 -0.181117 -0.895601 -0.459097 -0.428485 0.022916 34O 2py 0.020541 -0.017826 0.170400 0.111185 0.060743 -0.031758 34O 3pz 0.165145 -0.128747 0.441897 0.076552 -0.059711 -0.286904 34O 3px -0.191159 -0.566308 -2.386966 -1.750616 -0.067663 -0.880542 34O 3py 0.018421 0.542811 0.223834 -0.225822 -0.065876 0.821352 34O 1dz2 -0.002823 -0.001804 -0.008858 -0.000342 -0.003935 0.004306 34O 1dxz -0.001935 0.002058 0.000160 -0.000516 -0.003599 0.004980 34O 1dyz -0.001001 -0.005262 0.000023 -0.000841 0.000741 -0.000942 34O 1dx2y2 0.001418 -0.003754 0.007298 0.003265 0.005795 -0.005410 34O 1dxy 0.000643 -0.002434 -0.005457 -0.008965 0.000604 -0.000369 34O 2dz2 -0.063187 0.051273 0.105923 0.374117 -0.032314 0.119731 34O 2dxz 0.061347 0.101018 0.093486 -0.178952 -0.088016 0.155076 34O 2dyz -0.084456 -0.213353 -0.064960 0.092417 -0.043725 -0.168133 34O 2dx2y2 -0.078586 -0.159986 -0.357256 -0.324299 -0.071390 -0.169249 34O 2dxy 0.000146 0.049999 0.202952 -0.141861 -0.124470 0.055385 34O 1f0 0.000633 -0.002854 -0.003764 -0.005136 0.000887 -0.002990 34O 1f+1 0.010872 0.003988 0.023884 0.008832 0.013869 -0.002963 34O 1f-1 -0.000916 0.000177 -0.005947 -0.002985 -0.002564 0.002056 34O 1f+2 0.002714 0.002246 0.004096 0.002993 -0.000058 0.003300 34O 1f-2 0.004361 -0.001646 0.008777 0.001981 0.007141 -0.005070 34O 1f+3 0.010311 0.010524 0.023029 0.018430 0.012152 0.003831 34O 1f-3 -0.008728 -0.001348 -0.015718 -0.011935 -0.011435 0.003517 35O 1s -0.000555 0.002774 0.002684 0.000928 0.005995 0.001072 35O 2s 0.000213 0.003904 0.014335 0.006245 0.012757 0.002029 35O 3s -0.037098 0.078290 -0.206073 -0.118290 0.044972 -0.012697 35O 4s 0.077150 -0.579752 0.871063 0.452403 -0.692937 0.006705 35O 5s 1.843776 -1.401609 2.067489 3.019407 -0.494180 1.446755 35O 1pz 0.010712 -0.015684 -0.024174 0.036370 0.006058 -0.032608 35O 1px 0.058467 -0.020744 -0.016052 0.067332 0.015794 0.057117 35O 1py 0.006136 -0.052935 -0.027939 0.042684 0.019959 0.069104 35O 2pz 0.052162 -0.032205 0.110285 0.080210 -0.016224 0.043923 35O 2px 0.204641 -0.439337 0.689474 0.468123 -0.373703 0.075882 35O 2py 0.155114 -0.162556 0.352339 0.246679 -0.139473 -0.017816 35O 3pz -0.415205 0.400153 -0.341991 -0.006194 -0.059632 0.160979 35O 3px 0.725927 -0.774015 1.663775 1.887919 -0.390785 1.240627 35O 3py 0.197817 -0.383925 0.402025 0.579874 -0.266296 0.682451 35O 1dz2 0.001574 -0.005417 0.006871 0.000002 -0.003988 0.002169 35O 1dxz -0.002314 0.003487 -0.000237 -0.002822 -0.002036 0.000986 35O 1dyz -0.000811 0.004133 0.004115 -0.001801 0.001665 0.002148 35O 1dx2y2 -0.004421 0.001909 -0.009248 -0.001699 0.005767 0.005043 35O 1dxy -0.002528 0.002631 -0.007060 -0.005678 0.002840 0.002826 35O 2dz2 -0.037927 -0.012946 -0.193454 -0.170712 0.081088 -0.144004 35O 2dxz -0.057148 0.132633 0.037610 0.127925 -0.044212 -0.022665 35O 2dyz 0.096835 0.122035 0.126515 0.018667 0.183389 -0.047021 35O 2dx2y2 -0.007228 -0.052175 0.060533 0.326346 0.023156 0.302960 35O 2dxy 0.284192 -0.254397 0.100058 0.183605 0.021044 0.255086 35O 1f0 -0.005604 -0.000762 -0.004758 -0.001145 0.004164 0.004921 35O 1f+1 -0.006487 0.010921 -0.007542 -0.012367 0.004289 0.000964 35O 1f-1 -0.004599 0.005711 -0.004497 -0.008450 -0.001629 -0.000724 35O 1f+2 -0.002376 0.000377 -0.002425 0.000422 -0.000847 0.001343 35O 1f-2 0.005053 -0.005109 0.010381 0.005852 -0.009432 -0.006030 35O 1f+3 -0.001437 0.007669 -0.005056 -0.006874 0.003599 -0.004725 35O 1f-3 -0.006858 0.013594 -0.027674 -0.017365 0.014837 0.003062 372 373 374 375 376 377 2.13795 2.14037 2.15412 2.16391 2.16759 2.19451 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.005995 -0.000003 -0.007522 0.006214 -0.003060 0.000900 0Cu 2s -0.006208 -0.003399 0.008197 -0.005509 0.001791 -0.001012 0Cu 3s 0.070988 -0.005615 -0.088238 0.074992 -0.038537 0.010517 0Cu 4s -0.020267 0.051729 0.032551 -0.044593 0.029334 -0.003131 0Cu 5s -0.002095 -0.410185 0.270585 -0.088642 -0.101036 -0.055535 0Cu 6s 0.168878 0.388189 0.340289 -0.444031 -0.450597 0.126903 0Cu 1pz 0.005628 0.023131 -0.008310 0.038376 0.015495 -0.044138 0Cu 1px -0.023535 -0.001978 0.033966 -0.004087 -0.008276 -0.025706 0Cu 1py -0.002358 0.018741 -0.043894 0.000505 -0.003938 0.013838 0Cu 2pz -0.019066 -0.085411 0.032667 -0.138310 -0.057803 0.165213 0Cu 2px 0.085299 0.008055 -0.123329 0.014657 0.030566 0.095622 0Cu 2py 0.005737 -0.068042 0.162447 -0.001656 0.008534 -0.051107 0Cu 3pz 0.011156 0.113227 -0.068138 0.145670 0.080485 -0.244133 0Cu 3px -0.102825 -0.016308 0.146119 -0.020032 -0.040116 -0.136196 0Cu 3py 0.019695 0.076882 -0.219462 0.000659 0.046349 0.068779 0Cu 1dz2 -0.019870 0.043051 0.020882 0.010479 -0.009043 0.014093 0Cu 1dxz -0.006325 0.013531 -0.007520 -0.052448 -0.000080 -0.022418 0Cu 1dyz 0.001502 0.024474 -0.005041 -0.009877 0.003660 -0.006092 0Cu 1dx2y2 0.023392 -0.022310 -0.025315 0.003864 0.002886 -0.000907 0Cu 1dxy 0.000995 -0.030533 0.002380 0.008457 0.003506 -0.008737 0Cu 2dz2 0.006187 0.009112 -0.012718 -0.008546 -0.003095 -0.012156 0Cu 2dxz 0.003195 0.009538 0.008683 0.022937 -0.003147 0.015455 0Cu 2dyz 0.002071 0.020777 0.003663 0.005152 -0.005240 -0.009531 0Cu 2dx2y2 -0.008045 -0.007136 0.010960 0.003240 0.009980 0.005906 0Cu 2dxy -0.003318 0.015089 0.004088 -0.000571 -0.002881 -0.004840 0Cu 3dz2 0.017110 -0.232341 -0.041886 0.012359 0.077953 -0.002181 0Cu 3dxz -0.012310 -0.126535 -0.032921 0.080603 0.037700 0.051761 0Cu 3dyz -0.028123 -0.244507 -0.045858 -0.029409 0.028373 0.124003 0Cu 3dx2y2 -0.014515 0.153225 0.052276 -0.066142 -0.113251 -0.008838 0Cu 3dxy 0.028149 0.024835 -0.000483 -0.054776 0.015057 0.061883 0Cu 4pz 0.153285 0.054685 0.399395 0.496304 0.177665 0.558440 0Cu 4px -0.203278 -0.006182 0.195540 0.059430 0.034486 0.251664 0Cu 4py -0.169958 0.179759 0.049468 0.097547 -0.370703 -0.210269 0Cu 4dz2 0.163709 -0.478262 0.179199 0.942274 0.041639 -0.083789 0Cu 4dxz 0.410324 -0.461838 -0.420999 -0.393139 -0.071654 0.337976 0Cu 4dyz -0.031014 -1.205868 0.580408 0.981381 -0.106271 0.386921 0Cu 4dx2y2 -0.370031 0.528509 0.094610 -0.527366 0.120333 0.181010 0Cu 4dxy 0.030821 -0.531155 0.561916 0.439390 0.470429 -0.112397 0Cu 1f0 0.003792 -0.000649 0.002112 0.004554 0.003324 -0.001026 0Cu 1f+1 -0.001817 -0.000147 -0.000351 -0.000233 0.000594 -0.001047 0Cu 1f-1 0.001732 -0.002851 -0.001445 -0.003405 0.005395 -0.002906 0Cu 1f+2 -0.000408 -0.000155 0.005523 0.005305 -0.000742 0.001567 0Cu 1f-2 0.001255 -0.002387 -0.000091 -0.000873 0.006329 0.002105 0Cu 1f+3 -0.004550 0.000046 0.000028 -0.003326 -0.003898 -0.001397 0Cu 1f-3 -0.000278 0.000417 -0.000208 0.000428 0.002034 -0.000990 1Cu 1s 0.005424 0.000946 0.007661 -0.005783 -0.003292 -0.000781 1Cu 2s -0.006765 0.002432 -0.008558 0.005359 0.002240 0.000766 1Cu 3s 0.062334 0.016800 0.089510 -0.069371 -0.040922 -0.009311 1Cu 4s -0.000962 -0.053625 -0.030825 0.039608 0.028188 0.004355 1Cu 5s -0.114505 0.394105 -0.281193 0.117507 -0.078192 0.035775 1Cu 6s 0.298060 -0.348512 -0.325984 0.478456 -0.429693 -0.151098 1Cu 1pz -0.011473 0.019754 -0.007794 0.037865 -0.013711 -0.031023 1Cu 1px 0.022034 0.003629 0.032925 -0.005175 0.008030 -0.021045 1Cu 1py -0.001781 0.018063 -0.041082 0.001608 0.004076 0.016405 1Cu 2pz 0.040494 -0.073021 0.030886 -0.136134 0.051264 0.116767 1Cu 2px -0.080078 -0.012252 -0.119364 0.018675 -0.029650 0.078588 1Cu 2py 0.009054 -0.064640 0.151753 -0.005744 -0.008899 -0.061346 1Cu 3pz -0.037894 0.097806 -0.066825 0.141061 -0.072876 -0.181078 1Cu 3px 0.098474 0.008007 0.140187 -0.025075 0.038648 -0.115765 1Cu 3py -0.034081 0.064708 -0.203571 0.006172 -0.046937 0.088860 1Cu 1dz2 -0.010341 -0.047072 -0.020975 -0.009138 -0.008062 -0.009255 1Cu 1dxz -0.004103 -0.016432 0.007529 0.051170 0.001638 0.027598 1Cu 1dyz 0.006313 -0.023827 0.005246 0.009813 0.003846 0.000052 1Cu 1dx2y2 0.012040 0.025691 0.025143 -0.003632 0.004811 0.009317 1Cu 1dxy -0.009407 0.029154 -0.001890 -0.009861 0.004406 0.002280 1Cu 2dz2 0.005940 -0.010023 0.013170 0.008359 -0.002768 0.009274 1Cu 2dxz 0.006829 -0.008950 -0.008090 -0.021314 -0.004651 -0.015433 1Cu 2dyz 0.001286 -0.022119 -0.002762 -0.004973 -0.003480 -0.009630 1Cu 2dx2y2 -0.009986 0.005860 -0.011353 -0.003693 0.010786 -0.007847 1Cu 2dxy -0.001678 -0.015322 -0.004786 0.000312 -0.002712 -0.000818 1Cu 3dz2 -0.017815 0.242005 0.036596 -0.018929 0.070265 0.039788 1Cu 3dxz -0.048162 0.128069 0.030533 -0.082632 0.040591 -0.073734 1Cu 3dyz -0.036332 0.237003 0.037184 0.029188 0.016662 0.116531 1Cu 3dx2y2 0.049657 -0.151610 -0.047948 0.070581 -0.123608 -0.001444 1Cu 3dxy 0.062576 -0.015717 0.001385 0.061431 0.010201 0.045829 1Cu 4pz -0.187855 0.028833 0.405691 0.518944 -0.158818 0.628951 1Cu 4px 0.190423 0.035532 0.200718 0.061777 -0.035792 0.278098 1Cu 4py 0.111122 0.220967 0.055245 0.117108 0.403235 -0.172291 1Cu 4dz2 0.082100 0.515639 -0.170678 -0.933305 -0.007538 -0.079200 1Cu 4dxz 0.224189 0.507288 0.432202 0.403401 -0.033843 -0.252796 1Cu 4dyz -0.184476 1.188959 -0.577243 -0.974966 -0.175975 -0.716766 1Cu 4dx2y2 -0.174059 -0.569069 -0.108402 0.505704 0.124739 -0.220124 1Cu 4dxy -0.030021 0.544186 -0.554013 -0.457449 0.422716 0.073655 1Cu 1f0 -0.003335 -0.001498 0.002010 0.004458 -0.002950 0.001140 1Cu 1f+1 0.001628 0.000257 -0.000357 -0.000181 -0.000487 -0.002938 1Cu 1f-1 -0.000491 -0.003267 -0.001618 -0.003236 -0.005434 0.000173 1Cu 1f+2 0.000285 0.000074 0.005453 0.004964 0.001039 0.004042 1Cu 1f-2 -0.000936 -0.002513 -0.000068 -0.000801 -0.006084 -0.001705 1Cu 1f+3 0.004426 0.001044 0.000046 -0.003263 0.003619 -0.001588 1Cu 1f-3 0.000411 0.000445 -0.000320 0.000396 -0.002068 0.002026 2C 1s -0.001018 -0.003451 0.004665 -0.002855 0.000972 0.001211 2C 2s -0.001192 -0.012608 0.020376 -0.009747 0.005353 0.018241 2C 3s 0.081865 0.120502 -0.274903 0.101111 -0.111744 -0.274894 2C 4s -0.427843 -0.275370 0.858737 -0.278716 0.525467 1.085823 2C 5s -0.816000 0.732157 -1.068635 0.757366 -0.898653 -3.400032 2C 1pz 0.097275 -0.012307 -0.033306 0.134182 -0.074054 0.009683 2C 1px 0.059792 0.215481 0.050474 -0.031137 0.063930 -0.009839 2C 1py -0.091040 0.063080 -0.057868 -0.052401 0.089283 0.032965 2C 2pz -0.357937 -0.046447 0.455318 -0.346352 0.396990 0.718303 2C 2px -0.143592 -0.469814 -0.085914 0.105832 -0.051823 0.120510 2C 2py 0.180470 -0.191409 0.330767 0.053986 -0.018189 0.465999 2C 3pz -0.218381 0.203169 -0.192750 0.299216 -0.201701 -0.872266 2C 3px -0.050624 0.059862 0.082872 0.040636 -0.010854 -0.188722 2C 3py -0.261493 0.172805 -0.148124 0.099644 0.018706 -0.314669 2C 1dz2 0.027766 -0.009852 0.008360 -0.008600 -0.023999 0.010450 2C 1dxz 0.037846 -0.027299 0.044803 -0.016891 0.039319 0.021034 2C 1dyz -0.017307 -0.016013 0.006891 -0.012379 0.005550 0.001643 2C 1dx2y2 -0.004448 0.003167 -0.004225 0.012083 -0.003706 -0.020530 2C 1dxy -0.007751 -0.017579 0.044580 -0.024323 0.046227 0.003461 2C 2dz2 -0.294902 0.063742 0.060865 -0.161738 0.241987 0.125074 2C 2dxz -0.245824 -0.129369 -0.188975 0.007130 -0.074353 0.026970 2C 2dyz 0.097353 0.093582 0.195160 0.062897 0.072211 0.160216 2C 2dx2y2 0.010308 0.074807 0.013282 -0.054489 0.092519 -0.042963 2C 2dxy 0.021442 -0.191275 -0.168705 0.228808 -0.360750 0.007329 2C 1f0 0.012795 0.012176 -0.028077 0.012682 -0.015775 -0.010143 2C 1f+1 -0.004960 -0.013364 0.039249 -0.012781 0.021017 0.033533 2C 1f-1 0.003917 -0.012396 0.000472 -0.005873 -0.001467 0.023843 2C 1f+2 0.033914 -0.005287 -0.011949 -0.017287 -0.012284 0.013684 2C 1f-2 -0.008447 0.048840 -0.045415 0.005994 0.008930 -0.100431 2C 1f+3 0.033478 -0.019282 0.047793 -0.029012 0.036534 0.135113 2C 1f-3 -0.052344 0.023469 -0.036460 0.039570 -0.021053 -0.133639 3C 1s -0.002001 -0.000467 -0.005132 -0.001019 0.001045 0.002852 3C 2s -0.004741 -0.002502 -0.021105 -0.002769 0.006235 0.015226 3C 3s 0.121788 0.036298 0.226766 -0.013142 -0.136133 -0.264853 3C 4s -0.547200 -0.099009 -0.625525 0.090455 0.642914 1.093568 3C 5s -1.060871 0.383819 1.376078 0.240919 -0.487342 -1.124662 3C 1pz -0.077270 -0.025779 -0.017195 -0.002992 0.009179 -0.098350 3C 1px -0.028648 0.056081 0.065612 -0.062013 0.070632 0.012233 3C 1py -0.118452 0.022811 -0.078390 -0.038909 0.037371 -0.009390 3C 2pz 0.084378 0.120516 -0.166701 -0.010380 0.177407 0.580414 3C 2px 0.071993 -0.287357 -0.267736 0.181741 -0.107089 0.244200 3C 2py 0.440139 -0.048221 0.381870 0.098157 -0.416277 -0.580680 3C 3pz -0.286098 -0.021921 0.106994 0.126361 0.030373 -0.155170 3C 3px -0.144442 0.199117 0.134571 -0.086929 0.048203 0.009631 3C 3py 0.270931 0.006239 -0.420337 -0.177643 0.074629 0.257575 3C 1dz2 -0.001890 -0.015563 -0.012000 0.039815 0.014974 -0.017386 3C 1dxz -0.010013 0.027551 0.007465 -0.027473 -0.021371 -0.004926 3C 1dyz 0.016312 0.003263 0.028915 -0.015116 -0.030011 -0.019852 3C 1dx2y2 -0.056053 0.017185 0.045028 -0.011647 -0.018493 0.002561 3C 1dxy 0.014388 0.003066 -0.001250 0.027030 0.035941 -0.003785 3C 2dz2 0.071127 0.055806 0.115268 -0.145059 -0.106401 0.032626 3C 2dxz 0.050374 -0.089337 -0.170277 0.195922 0.099232 0.033155 3C 2dyz -0.063883 -0.036118 -0.078725 0.013382 -0.009271 -0.202070 3C 2dx2y2 0.424124 -0.128750 -0.054181 0.160811 -0.105596 -0.123197 3C 2dxy -0.027414 0.114562 0.087683 -0.154242 -0.072904 -0.100837 3C 1f0 -0.027272 0.021320 0.032518 -0.004639 -0.002631 -0.015163 3C 1f+1 -0.048052 -0.016482 0.084829 0.024263 -0.017610 -0.054683 3C 1f-1 0.015408 -0.005439 0.027914 0.011596 -0.036487 -0.049091 3C 1f+2 0.003484 -0.011290 -0.029094 -0.011797 0.001130 0.053716 3C 1f-2 0.021858 0.025648 0.000583 0.005476 -0.003193 -0.039508 3C 1f+3 -0.024216 0.032485 0.037176 -0.010906 -0.005241 -0.012073 3C 1f-3 -0.009727 0.005983 0.036484 -0.006377 -0.032481 -0.038566 4C 1s 0.002938 0.002782 -0.016455 -0.004036 -0.005698 -0.014303 4C 2s 0.008148 0.011018 -0.057541 -0.011679 -0.019154 -0.049030 4C 3s 0.083092 0.214311 0.605754 0.537995 0.087447 0.293141 4C 4s -0.839914 -1.944167 -1.095218 -2.942110 0.221918 0.177667 4C 5s 0.090029 -1.250880 1.270878 -1.353750 1.016196 3.052264 4C 1pz -0.023979 0.021508 -0.003551 0.079454 -0.094059 -0.158867 4C 1px 0.024969 -0.020356 0.141054 0.038066 0.197503 -0.051266 4C 1py -0.011816 0.032240 0.061142 0.047708 -0.016805 -0.140230 4C 2pz -0.561227 -0.902432 0.483423 -0.904108 0.569071 1.194832 4C 2px -0.066083 0.788204 -0.857792 -0.590020 -0.227175 -0.043753 4C 2py -0.178782 -0.316629 -0.012964 -0.628067 0.306069 0.779792 4C 3pz -0.893460 -0.413730 -0.011494 -0.047629 -0.170977 -0.838718 4C 3px -0.110958 1.022930 -0.207109 -0.610994 0.440454 -0.347953 4C 3py -0.409851 0.130849 0.186840 -0.019212 -0.086398 -1.081550 4C 1dz2 -0.001828 -0.001585 0.031538 -0.011548 0.030615 -0.005643 4C 1dxz -0.001546 -0.042207 0.014087 -0.004601 -0.030056 0.014251 4C 1dyz 0.004112 -0.014573 0.015738 -0.022770 0.016279 0.006767 4C 1dx2y2 -0.012093 0.015601 -0.022201 0.012760 0.005371 -0.021848 4C 1dxy -0.019391 -0.033718 -0.014760 -0.000615 -0.046654 0.004945 4C 2dz2 -0.226132 0.168392 0.057168 -0.268552 0.355055 -0.238927 4C 2dxz -0.039723 0.020942 -0.683454 0.283862 -0.652836 -0.340140 4C 2dyz 0.157219 -0.196477 -0.171316 0.057976 -0.269190 -0.307398 4C 2dx2y2 -0.453816 -0.387411 -0.135921 -0.371098 0.106782 0.356162 4C 2dxy -0.166607 0.084656 -0.323486 -0.288491 -0.020605 0.012985 4C 1f0 0.024127 0.008876 -0.010021 0.019793 -0.013835 -0.004902 4C 1f+1 0.005240 0.019414 0.014180 0.009210 0.020197 -0.008147 4C 1f-1 -0.014173 0.012483 0.007773 0.032435 -0.028799 -0.046956 4C 1f+2 0.016482 -0.049769 0.015437 -0.027886 -0.004463 0.038166 4C 1f-2 0.016803 0.000455 0.024438 0.019251 0.021157 -0.019328 4C 1f+3 -0.008192 -0.033186 0.013340 -0.011908 -0.000945 0.000881 4C 1f-3 -0.000369 -0.008018 0.003844 0.039599 -0.025120 0.001895 5C 1s 0.004505 0.002075 0.004074 -0.002187 -0.010976 -0.026214 5C 2s 0.013448 0.006933 0.016709 -0.006670 -0.036541 -0.089777 5C 3s 0.063856 -0.256631 0.193326 0.575293 0.304062 0.525838 5C 4s -0.995847 1.325612 -2.087567 -3.454509 -0.346874 0.941060 5C 5s -0.167143 0.092000 -1.971598 -1.204142 1.061265 2.172824 5C 1pz 0.027444 0.017831 0.072588 0.109267 0.078643 0.126489 5C 1px -0.143998 -0.019009 0.061525 -0.094225 -0.230613 -0.051669 5C 1py -0.001724 0.016606 -0.042012 -0.040828 -0.028439 -0.047171 5C 2pz -0.444319 0.487981 -0.784222 -1.029949 0.064718 0.211738 5C 2px 0.557477 -1.120194 -0.130905 0.773816 0.465737 0.825576 5C 2py 0.760037 -0.589247 0.913647 0.924536 -0.370693 -0.912052 5C 3pz -0.534053 0.222050 0.001243 -0.245216 0.179033 0.172339 5C 3px -0.509315 -0.550440 0.421039 0.253991 -0.062173 0.083789 5C 3py 1.257284 -0.413332 0.276375 0.153479 -0.346205 0.097831 5C 1dz2 0.010905 -0.006108 -0.000866 0.005174 -0.007376 0.011996 5C 1dxz 0.017862 0.022297 -0.016966 -0.000046 0.011751 0.026010 5C 1dyz 0.008684 0.010102 0.014526 0.003709 0.016513 0.011626 5C 1dx2y2 0.010186 0.020703 0.028505 0.017860 0.011813 -0.037090 5C 1dxy -0.014498 -0.017379 0.030681 -0.004995 -0.055455 -0.022130 5C 2dz2 0.334665 -0.023150 0.145488 0.091549 -0.189827 -0.163085 5C 2dxz 0.514830 -0.311432 0.288590 0.376451 -0.131711 -0.234081 5C 2dyz 0.105167 -0.291254 0.019238 0.525457 0.206447 0.187305 5C 2dx2y2 0.221629 -0.255675 -0.380001 0.007939 0.264289 0.738748 5C 2dxy -0.481127 0.568791 0.138344 -0.750002 -0.018655 0.298305 5C 1f0 0.014113 -0.025326 -0.002751 -0.001149 -0.018186 -0.016276 5C 1f+1 0.009644 0.010712 0.010729 0.010541 0.020465 -0.033735 5C 1f-1 0.031897 -0.016716 -0.014586 -0.038765 -0.024956 -0.029145 5C 1f+2 -0.012440 0.021460 -0.010972 -0.021400 -0.000378 0.010056 5C 1f-2 0.019085 0.034719 -0.041282 -0.042365 0.029732 0.015430 5C 1f+3 -0.001971 0.004135 0.039254 0.006490 -0.018110 -0.022996 5C 1f-3 -0.012371 0.009592 -0.005658 -0.041334 -0.023504 0.021285 6C 1s 0.005088 -0.001245 -0.003817 0.003191 -0.011166 0.019556 6C 2s 0.015502 -0.004559 -0.015788 0.009981 -0.037213 0.067637 6C 3s 0.009549 0.259115 -0.200928 -0.595545 0.276782 -0.196507 6C 4s -0.750291 -1.452956 2.090172 3.438529 -0.131159 -1.889002 6C 5s -0.190064 -0.066537 1.963973 1.118522 1.108071 -3.461541 6C 1pz -0.025947 0.019942 0.072790 0.109747 -0.077097 0.001083 6C 1px 0.121187 0.006502 0.062211 -0.103895 0.233273 -0.121987 6C 1py -0.011926 0.011940 -0.043639 -0.041844 0.030477 0.073101 6C 2pz 0.333908 0.516603 -0.777942 -0.997703 -0.126803 0.636397 6C 2px -0.235975 -1.165172 -0.122407 0.794775 -0.442337 1.114411 6C 2py -0.607452 -0.691718 0.898541 0.876485 0.431984 -1.402663 6C 3pz 0.526954 0.326900 0.011338 -0.219591 -0.223341 -0.189766 6C 3px 0.515274 -0.431876 0.420339 0.258004 0.102003 -0.164031 6C 3py -1.185244 -0.663435 0.250232 0.103235 0.403379 0.562391 6C 1dz2 0.012194 0.010441 0.001517 -0.005256 -0.008963 -0.011703 6C 1dxz 0.017547 -0.017673 0.016347 -0.001425 0.013922 -0.022341 6C 1dyz 0.008912 -0.009778 -0.014460 -0.004050 0.018068 0.005782 6C 1dx2y2 0.012395 -0.017453 -0.027997 -0.018806 0.011954 0.027475 6C 1dxy -0.013852 0.012725 -0.030266 0.007708 -0.056692 0.025458 6C 2dz2 0.333616 0.090922 -0.135347 -0.078349 -0.200734 0.331812 6C 2dxz 0.426960 0.383371 -0.272298 -0.348076 -0.160396 0.348001 6C 2dyz 0.028180 0.305224 -0.032355 -0.535635 0.190034 -0.221520 6C 2dx2y2 0.130795 0.303999 0.374940 -0.033238 0.291096 -0.740710 6C 2dxy -0.299330 -0.641851 -0.127865 0.733995 0.025411 -0.059326 6C 1f0 -0.011125 -0.028013 -0.004006 -0.002712 0.019550 0.003811 6C 1f+1 -0.009047 0.007433 0.011419 0.012084 -0.020998 -0.029857 6C 1f-1 -0.025939 -0.025513 -0.014960 -0.038505 0.022943 0.004620 6C 1f+2 0.007315 0.023201 -0.010026 -0.020065 -0.000807 0.025031 6C 1f-2 -0.022612 0.028279 -0.042319 -0.040709 -0.033000 0.037528 6C 1f+3 0.001346 0.005734 0.039378 0.006086 0.017676 -0.046857 6C 1f-3 0.010023 0.011689 -0.005309 -0.041580 0.021294 0.009259 7C 1s 0.003492 -0.003192 0.016452 0.005041 -0.004813 0.019514 7C 2s 0.010382 -0.012729 0.057651 0.014953 -0.016374 0.066488 7C 3s 0.161962 -0.155077 -0.601380 -0.547519 0.045790 -0.587192 7C 4s -1.464011 1.653661 1.057929 2.864803 0.368193 0.726815 7C 5s -0.244780 1.324595 -1.341406 1.271648 1.082985 -1.589381 7C 1pz 0.013627 0.032159 -0.007143 0.070173 0.101401 -0.053797 7C 1px -0.003206 -0.030509 0.144841 0.057254 -0.200114 0.055743 7C 1py 0.008392 0.026744 0.059781 0.051026 0.025015 0.017637 7C 2pz 0.768109 -0.803741 0.525098 -0.827985 -0.600948 0.795899 7C 2px -0.064337 0.850496 -0.879892 -0.609602 0.189398 -0.581452 7C 2py 0.273045 -0.243034 -0.001035 -0.598018 -0.349979 0.190422 7C 3pz 0.966588 -0.186427 0.006689 -0.029135 0.195976 -0.292609 7C 3px -0.055189 1.037076 -0.196078 -0.574189 -0.488049 -0.211905 7C 3py 0.389122 0.223809 0.192126 0.000155 0.114492 -0.629780 7C 1dz2 -0.004770 0.002724 -0.033249 0.008803 0.032080 -0.006303 7C 1dxz -0.007483 0.042168 -0.014813 0.007538 -0.030894 -0.014299 7C 1dyz -0.000695 0.014777 -0.016995 0.022713 0.017584 0.005502 7C 1dx2y2 -0.008822 -0.018606 0.021897 -0.012546 0.006508 0.022595 7C 1dxy -0.020891 0.028076 0.015101 0.003929 -0.048265 0.013357 7C 2dz2 -0.162781 -0.220282 -0.066213 0.273626 0.391471 0.261207 7C 2dxz -0.064214 -0.083924 0.674647 -0.235937 -0.644130 0.517634 7C 2dyz 0.099694 0.227349 0.172744 -0.047771 -0.284230 0.320656 7C 2dx2y2 -0.543493 0.268804 0.111249 0.337110 0.119915 -0.217142 7C 2dxy -0.204217 -0.145604 0.331574 0.298025 0.009444 0.180686 7C 1f0 -0.026043 0.005585 -0.009417 0.018160 0.013659 -0.021931 7C 1f+1 -0.011076 0.018025 0.012904 0.009375 -0.021829 -0.011005 7C 1f-1 0.008428 0.015854 0.006898 0.029450 0.031391 -0.013229 7C 1f+2 -0.005891 -0.051505 0.014536 -0.028911 0.002879 0.001117 7C 1f-2 -0.015690 -0.001092 0.023764 0.021381 -0.020684 -0.012178 7C 1f+3 0.011908 -0.032683 0.013631 -0.011120 0.001969 0.010985 7C 1f-3 -0.004038 -0.007716 0.003797 0.036237 0.027818 -0.002066 8C 1s -0.002347 0.000044 0.005038 0.000923 0.000898 -0.003939 8C 2s -0.006103 0.001589 0.020861 0.002160 0.005612 -0.022584 8C 3s 0.134673 -0.013669 -0.220315 0.026093 -0.131676 0.340827 8C 4s -0.568129 0.006666 0.595722 -0.153012 0.650147 -1.292875 8C 5s -0.941654 -0.622662 -1.384435 -0.227729 -0.414224 2.760509 8C 1pz 0.086113 -0.014023 -0.011732 0.000461 -0.011129 -0.005959 8C 1px 0.004756 0.063869 0.061269 -0.061325 -0.070354 -0.004012 8C 1py 0.113230 0.046418 -0.074353 -0.036482 -0.037514 0.042509 8C 2pz -0.122337 0.104720 -0.174038 0.000953 -0.185547 0.382259 8C 2px 0.017890 -0.305217 -0.250694 0.190178 0.103531 0.308950 8C 2py -0.423480 -0.117625 0.364336 0.056146 0.431300 -0.805402 8C 3pz 0.281149 0.035622 0.118181 0.133632 -0.039755 -0.329080 8C 3px 0.109554 0.234586 0.134966 -0.082956 -0.067815 -0.209087 8C 3py -0.261138 -0.055271 -0.424183 -0.178501 -0.069168 0.641746 8C 1dz2 -0.002373 0.014304 0.012196 -0.038043 0.011621 0.017963 8C 1dxz -0.006583 -0.030758 -0.008167 0.026574 -0.018405 0.014937 8C 1dyz 0.016849 0.000066 -0.028199 0.015501 -0.028420 0.017334 8C 1dx2y2 -0.051468 -0.030114 -0.046623 0.010843 -0.016146 0.032850 8C 1dxy 0.014693 0.000203 0.001599 -0.027277 0.034895 -0.000409 8C 2dz2 0.087977 -0.049702 -0.105826 0.146987 -0.099609 0.093213 8C 2dxz 0.025372 0.103504 0.166800 -0.198389 0.091939 -0.089519 8C 2dyz -0.078507 0.021166 0.075297 -0.008362 -0.014297 0.102912 8C 2dx2y2 0.379048 0.213549 0.063399 -0.143647 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-0.005564 -0.000837 -0.012063 0.006564 35O 1s -0.001021 -0.004444 0.003919 -0.003902 -0.001650 -0.001005 35O 2s -0.002248 -0.012487 0.007955 -0.011512 -0.001494 -0.003824 35O 3s -0.005682 0.035305 0.042849 0.066442 -0.054312 0.030802 35O 4s 0.046305 0.221225 -0.524555 0.031438 0.505510 -0.049551 35O 5s 1.144082 -1.190341 -0.181409 -2.032805 -1.072307 -0.254244 35O 1pz -0.006544 0.109012 -0.001440 -0.037074 -0.062704 0.011100 35O 1px 0.062425 -0.036201 0.058095 -0.058468 -0.064626 0.024397 35O 1py 0.041886 -0.000887 -0.013963 0.043663 0.017276 -0.012428 35O 2pz 0.055979 -0.105686 0.004552 -0.078298 0.009860 0.005304 35O 2px 0.110465 -0.010551 -0.339490 -0.171332 0.176915 -0.120169 35O 2py 0.052906 -0.041241 -0.103362 -0.182740 0.039063 -0.028850 35O 3pz -0.515061 0.754920 0.272726 0.242395 -0.182220 0.394997 35O 3px 0.287641 0.110693 -0.208992 -1.277147 -0.540460 -0.127356 35O 3py 0.219334 0.305612 -0.094184 -0.320906 -0.182531 0.209752 35O 1dz2 0.004821 -0.004399 -0.004181 -0.003554 0.003583 -0.003988 35O 1dxz -0.000684 -0.005435 0.004758 -0.001364 0.000731 0.000115 35O 1dyz -0.000060 -0.007118 0.003905 -0.005294 0.001275 0.001008 35O 1dx2y2 -0.001600 0.005775 0.002809 0.003580 -0.006162 0.001919 35O 1dxy 0.002059 -0.001071 0.004401 -0.002127 -0.005082 0.002201 35O 2dz2 0.061763 -0.003803 -0.065647 -0.006667 -0.050476 -0.139438 35O 2dxz -0.163157 0.096627 0.186473 0.017721 -0.177465 0.157171 35O 2dyz -0.065638 -0.149977 0.073801 -0.087368 -0.103568 0.018893 35O 2dx2y2 0.023548 0.065861 0.113022 -0.165944 -0.229168 0.005720 35O 2dxy 0.283747 -0.063130 0.012583 -0.202290 -0.204581 0.041014 35O 1f0 -0.004730 0.001897 0.002594 0.006505 -0.001920 0.002179 35O 1f+1 -0.003982 -0.008730 0.010368 0.009582 0.001959 0.006874 35O 1f-1 -0.001868 -0.002146 0.006515 0.005004 0.001141 0.006020 35O 1f+2 -0.000924 -0.000409 -0.001024 0.001213 -0.000787 -0.002247 35O 1f-2 0.004632 -0.004195 -0.002216 -0.009327 0.003616 -0.001944 35O 1f+3 -0.000322 -0.003323 0.003654 0.002478 0.003812 0.001294 35O 1f-3 -0.000130 0.001198 0.014419 0.005988 -0.011676 0.006636 378 379 380 381 382 383 2.19502 2.20729 2.21415 2.22433 2.22764 2.23342 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000095 -0.007937 -0.000018 0.000928 0.001281 0.000577 0Cu 2s -0.000299 0.009962 0.000242 -0.004461 0.002227 -0.002103 0Cu 3s 0.000796 -0.091001 0.000150 0.005227 0.021105 0.004373 0Cu 4s 0.002824 0.014921 -0.003741 0.045310 -0.051691 0.020983 0Cu 5s -0.020491 0.625597 -0.013477 -0.378473 0.546595 -0.183854 0Cu 6s -0.037484 -0.311501 -0.008430 -0.095697 -0.023321 -0.292047 0Cu 1pz -0.005991 0.002152 0.023295 -0.018240 0.032081 0.009603 0Cu 1px 0.002357 0.043246 0.001823 0.017944 0.015906 0.022218 0Cu 1py -0.011098 0.040099 0.025834 0.001635 -0.014773 0.003463 0Cu 2pz 0.021252 -0.007138 -0.080182 0.067423 -0.118157 -0.036996 0Cu 2px -0.009185 -0.160603 -0.004698 -0.065050 -0.058406 -0.082741 0Cu 2py 0.042158 -0.149941 -0.096068 -0.005728 0.050030 -0.012568 0Cu 3pz -0.017596 -0.000086 0.051922 -0.090966 0.149824 0.064684 0Cu 3px 0.017783 0.225803 -0.012101 0.079330 0.071331 0.119464 0Cu 3py -0.065721 0.220283 0.129487 0.004273 -0.025552 0.019049 0Cu 1dz2 0.007186 0.004610 0.027795 0.031204 -0.015548 0.022276 0Cu 1dxz 0.014685 -0.014553 -0.039374 0.036346 0.035427 0.002039 0Cu 1dyz -0.009429 -0.012229 -0.021005 0.003246 -0.001852 0.005756 0Cu 1dx2y2 0.011536 0.000613 -0.023545 -0.058135 0.019661 -0.016547 0Cu 1dxy -0.008151 0.022585 0.019325 -0.011313 0.017099 -0.023827 0Cu 2dz2 -0.001807 -0.011593 -0.017099 0.007674 0.002917 0.004558 0Cu 2dxz -0.003237 -0.009837 0.018400 0.011656 -0.007725 -0.000209 0Cu 2dyz -0.031506 0.002545 -0.009598 0.001334 0.002526 0.003301 0Cu 2dx2y2 -0.005478 0.020425 0.007173 -0.017552 0.000244 -0.004577 0Cu 2dxy -0.009894 -0.005491 -0.005441 -0.003008 -0.006383 -0.005379 0Cu 3dz2 0.061972 0.043942 0.011587 -0.209668 0.079293 -0.140716 0Cu 3dxz -0.064656 0.092046 0.064603 -0.240454 -0.121005 -0.013202 0Cu 3dyz 0.403438 0.045432 0.215794 -0.030802 0.025166 -0.068303 0Cu 3dx2y2 0.005637 -0.090390 0.065959 0.403062 -0.086040 0.110855 0Cu 3dxy 0.180001 -0.097101 -0.042619 0.081266 -0.043058 0.163309 0Cu 4pz -0.285121 0.009283 0.285491 0.069572 0.338077 -0.360012 0Cu 4px -0.109808 -0.239007 0.063897 -0.042893 0.141046 -0.215826 0Cu 4py -0.005917 -0.530229 0.323864 0.177936 -0.185640 -0.309910 0Cu 4dz2 -0.269117 -0.068933 -0.002034 -0.397650 0.131851 -0.092898 0Cu 4dxz 0.017765 -0.631782 -0.216604 -0.362117 -0.077884 -0.443002 0Cu 4dyz -0.717371 0.207444 -0.173891 -0.092756 -0.004675 -0.046798 0Cu 4dx2y2 -0.129396 0.463795 -0.005430 0.746763 -0.347909 0.480285 0Cu 4dxy -0.083319 -0.183357 -0.287475 0.296263 -0.359984 0.300844 0Cu 1f0 -0.003351 0.001445 0.001800 0.000849 0.002120 -0.001925 0Cu 1f+1 0.003849 0.000006 -0.000927 -0.000419 0.000934 -0.001541 0Cu 1f-1 -0.004549 -0.000365 -0.006651 -0.000837 0.003221 -0.000448 0Cu 1f+2 -0.004524 0.001247 0.007571 0.000501 0.003002 -0.002304 0Cu 1f-2 0.007085 0.001186 0.003096 0.000368 0.006885 -0.002225 0Cu 1f+3 0.000529 -0.001642 -0.003739 -0.001701 -0.001764 0.000896 0Cu 1f-3 -0.005195 0.001285 -0.001138 0.000768 0.000579 -0.001376 1Cu 1s 0.000579 0.007720 -0.000773 -0.000802 0.001337 -0.000839 1Cu 2s -0.000534 -0.010236 0.001139 0.004705 0.001906 0.001461 1Cu 3s 0.006964 0.087579 -0.008598 -0.003082 0.021332 -0.008992 1Cu 4s -0.003307 -0.008894 -0.001612 -0.048929 -0.048352 -0.007000 1Cu 5s -0.009583 -0.671438 0.044239 0.398033 0.521539 0.019307 1Cu 6s 0.028747 0.305979 -0.039156 0.129790 -0.022978 0.335627 1Cu 1pz 0.027280 -0.000276 -0.021102 -0.022105 -0.027314 0.015484 1Cu 1px 0.011435 0.042724 -0.005436 0.016700 -0.014948 0.025509 1Cu 1py 0.002074 0.035647 -0.030021 0.001436 0.011582 0.001818 1Cu 2pz -0.101075 0.001299 0.071884 0.081092 0.100059 -0.057749 1Cu 2px -0.042064 -0.158825 0.018118 -0.060644 0.054551 -0.094601 1Cu 2py -0.008508 -0.133185 0.111437 -0.004691 -0.038065 -0.007324 1Cu 3pz 0.138168 -0.006225 -0.039764 -0.103486 -0.121191 0.082919 1Cu 3px 0.055318 0.225001 -0.007134 0.075603 -0.063715 0.132242 1Cu 3py 0.017768 0.196044 -0.149788 0.000426 0.008815 0.019385 1Cu 1dz2 0.014034 -0.001214 0.026243 -0.030840 -0.016947 -0.023789 1Cu 1dxz -0.001916 0.009870 -0.036265 -0.036914 0.041539 -0.001073 1Cu 1dyz -0.013633 0.010802 -0.021899 -0.005227 -0.000557 -0.000280 1Cu 1dx2y2 0.012856 -0.002895 -0.024196 0.057285 0.016409 0.017628 1Cu 1dxy -0.009689 -0.021809 0.022676 0.012000 0.015646 0.016814 1Cu 2dz2 -0.009276 0.009951 -0.017120 -0.009359 0.002459 -0.002695 1Cu 2dxz 0.005265 0.012283 0.016241 -0.011177 -0.004868 -0.001395 1Cu 2dyz -0.032201 -0.004014 -0.010062 -0.001521 0.002047 -0.003352 1Cu 2dx2y2 -0.000509 -0.020117 0.007951 0.018908 -0.000491 0.003167 1Cu 2dxy -0.011578 0.004772 -0.005133 0.002853 -0.005547 0.008571 1Cu 3dz2 0.056326 -0.044774 0.020258 0.216002 0.087093 0.123059 1Cu 3dxz -0.013655 -0.082924 0.056697 0.231811 -0.165684 0.019096 1Cu 3dyz 0.413559 -0.021163 0.221818 0.042823 0.023574 0.029542 1Cu 3dx2y2 -0.022062 0.097264 0.066691 -0.397245 -0.064412 -0.102951 1Cu 3dxy 0.175872 0.097328 -0.062760 -0.082069 -0.040686 -0.149991 1Cu 4pz -0.061259 -0.010572 -0.314292 0.006773 -0.460472 -0.255454 1Cu 4px -0.039879 -0.245052 -0.040388 -0.061597 -0.179374 -0.183517 1Cu 4py 0.127848 -0.547145 -0.316837 0.171375 0.173999 -0.327982 1Cu 4dz2 -0.230863 0.061838 -0.038897 0.409443 0.093458 0.075574 1Cu 4dxz 0.209681 0.613058 -0.255944 0.330194 -0.067064 0.479127 1Cu 4dyz -0.347041 -0.216086 -0.172994 0.062751 0.029970 0.114806 1Cu 4dx2y2 -0.049910 -0.442047 0.054481 -0.775701 -0.279660 -0.380382 1Cu 4dxy -0.136894 0.170998 -0.312043 -0.358648 -0.337910 -0.201161 1Cu 1f0 0.003137 0.001237 -0.002048 0.000447 -0.002375 -0.001369 1Cu 1f+1 -0.002567 0.000080 0.000642 -0.000264 -0.001161 -0.001454 1Cu 1f-1 0.005230 0.000390 0.006186 -0.000680 -0.003460 -0.000615 1Cu 1f+2 0.002664 0.000479 -0.007235 -0.000300 -0.002909 -0.000783 1Cu 1f-2 -0.006970 0.000743 -0.003257 0.000004 -0.006898 -0.000740 1Cu 1f+3 0.000380 -0.001153 0.003803 -0.001275 0.001735 0.000217 1Cu 1f-3 0.004698 0.001401 0.000845 0.000730 -0.000566 -0.001183 2C 1s 0.001493 -0.001578 0.002094 0.002859 0.000624 -0.003806 2C 2s 0.008824 -0.010558 0.010736 0.006334 0.001013 0.006299 2C 3s -0.059285 0.187804 -0.118365 -0.068427 0.039362 -0.069425 2C 4s 0.036967 -0.826600 0.347719 0.142912 -0.335783 0.344688 2C 5s -2.201252 1.603633 -0.818741 0.788615 -0.789055 -5.137071 2C 1pz -0.067131 0.031370 -0.008466 -0.016027 -0.052898 0.066767 2C 1px -0.051223 -0.065475 -0.070388 -0.002990 0.049708 -0.065189 2C 1py 0.122424 -0.002885 0.023472 -0.081443 0.050518 0.237548 2C 2pz 0.160068 -0.574608 0.200267 -0.008636 -0.113641 0.434143 2C 2px 0.168180 0.064079 0.119434 -0.023034 -0.133669 0.277753 2C 2py -0.395348 -0.308845 0.004337 0.155246 -0.314645 -0.248493 2C 3pz -0.516917 0.418940 -0.125166 0.245817 -0.201771 -1.075775 2C 3px -0.058145 -0.016710 -0.136651 -0.158532 0.029784 -0.376863 2C 3py -0.378628 0.179856 -0.149810 0.055140 -0.165956 -0.671420 2C 1dz2 0.041654 -0.035258 0.042599 0.018393 0.003487 0.019142 2C 1dxz 0.026596 0.033867 -0.043548 -0.044980 0.037613 0.010955 2C 1dyz -0.017874 -0.010840 0.010388 0.034733 -0.004034 -0.049324 2C 1dx2y2 -0.004074 -0.014371 0.017191 0.022813 0.007904 0.017236 2C 1dxy -0.000150 0.026236 -0.075012 -0.062782 0.002478 -0.043603 2C 2dz2 0.013588 -0.081717 -0.060037 -0.084206 0.024627 0.095926 2C 2dxz 0.045303 -0.128196 0.218829 0.127203 -0.173456 0.143412 2C 2dyz -0.132995 -0.088806 -0.103519 -0.046802 -0.055832 -0.006018 2C 2dx2y2 0.100120 0.061773 -0.126194 -0.094904 0.099228 -0.038192 2C 2dxy 0.000016 -0.116081 0.361095 0.263179 -0.189842 0.109676 2C 1f0 -0.006075 -0.004260 0.033259 0.048072 0.026801 -0.004441 2C 1f+1 0.013804 -0.005924 -0.023967 -0.027820 -0.022775 0.010057 2C 1f-1 0.019125 -0.008189 0.001172 -0.028037 -0.016564 -0.004251 2C 1f+2 0.021557 0.026085 -0.017631 -0.033660 -0.001185 -0.006523 2C 1f-2 -0.026670 0.064454 -0.053876 0.009477 0.027404 -0.105906 2C 1f+3 0.042610 -0.062844 0.035195 -0.003589 0.010858 0.163116 2C 1f-3 -0.050290 0.038299 -0.029516 0.031397 -0.004424 -0.138235 3C 1s -0.002899 -0.000615 -0.001125 -0.000984 0.001467 -0.002491 3C 2s -0.018805 0.008620 -0.007829 0.006165 -0.005461 -0.011330 3C 3s 0.231142 -0.160951 0.090586 -0.101901 0.111347 0.091475 3C 4s -0.744059 0.746297 -0.297812 0.451148 -0.576247 -0.106462 3C 5s 3.454125 -2.315906 0.760101 -3.233053 2.688252 1.403076 3C 1pz -0.138850 0.028788 0.024185 0.135602 -0.003050 0.018793 3C 1px 0.016812 -0.044585 -0.093536 0.000150 -0.135551 -0.043147 3C 1py -0.092171 -0.048669 -0.015276 0.010217 0.030393 -0.014127 3C 2pz 0.171031 0.340390 -0.103617 -0.130093 -0.246596 -0.006924 3C 2px -0.183459 0.344800 0.074701 0.133395 0.208487 0.086034 3C 2py 0.617173 -0.450132 0.199105 -0.384826 0.509765 0.068084 3C 3pz 0.387777 -0.126577 0.145977 -0.270720 0.396799 0.255181 3C 3px 0.379983 -0.260728 0.018404 -0.455045 0.013831 -0.017530 3C 3py -0.804204 0.581262 -0.166153 0.684705 -0.619176 -0.312842 3C 1dz2 0.011150 -0.008486 0.020123 0.030224 0.046410 0.022319 3C 1dxz 0.012484 0.030321 -0.022593 -0.062081 -0.051534 -0.010780 3C 1dyz -0.002445 0.013464 -0.027638 0.001366 -0.031567 -0.004931 3C 1dx2y2 0.058596 0.021074 -0.016846 -0.056087 -0.028747 -0.005030 3C 1dxy -0.000630 -0.025326 0.048584 0.027559 0.016203 0.004221 3C 2dz2 0.190242 0.040185 -0.212869 -0.247569 -0.199138 -0.070947 3C 2dxz -0.076165 -0.017873 0.261202 0.246955 0.303194 0.103250 3C 2dyz -0.098964 -0.159434 0.124951 0.090374 0.244604 0.019687 3C 2dx2y2 0.028877 -0.161367 0.203355 0.065043 0.322935 0.058318 3C 2dxy 0.093809 -0.033171 -0.136151 -0.157345 -0.144929 -0.043889 3C 1f0 0.049040 -0.036121 0.031660 -0.060239 0.004582 -0.008186 3C 1f+1 0.128032 -0.124904 0.039966 -0.085882 0.106164 0.035796 3C 1f-1 0.039229 -0.035778 -0.006344 -0.025742 0.050410 0.019099 3C 1f+2 -0.042959 0.067717 -0.040052 0.036204 -0.074222 -0.036246 3C 1f-2 0.013901 -0.025315 0.036367 -0.026999 0.027440 0.000015 3C 1f+3 0.029898 -0.006663 0.028593 -0.079059 -0.040057 -0.001365 3C 1f-3 0.044647 -0.025511 0.007188 -0.045269 0.025584 0.020440 4C 1s 0.014736 0.014837 -0.001568 -0.006482 0.011450 0.001516 4C 2s 0.049624 0.050933 -0.004458 -0.022308 0.038258 0.009068 4C 3s -0.650293 -0.110785 -0.082173 0.028976 -0.389063 -0.004647 4C 4s 1.637839 -1.698691 0.605317 1.007836 0.735100 -1.104376 4C 5s 1.651865 -2.212826 1.405213 0.085799 0.014295 2.565883 4C 1pz -0.142146 -0.034528 -0.058712 0.060278 -0.140056 -0.336736 4C 1px -0.179866 0.255402 -0.032345 0.138611 0.258571 0.042636 4C 1py -0.242678 0.043473 -0.063217 0.087136 -0.007224 -0.254759 4C 2pz 0.373810 -0.884939 0.554660 0.204602 0.360783 0.606845 4C 2px 0.904262 -0.862995 -0.274161 -0.137674 -1.188789 0.087189 4C 2py 0.801550 -0.754568 0.244035 0.040711 -0.185748 0.534446 4C 3pz -0.730337 0.255819 0.384043 0.462554 -0.670530 -2.481196 4C 3px -0.116185 0.532197 -0.159753 0.635809 0.078212 0.059313 4C 3py -0.473796 0.220311 0.148505 0.524213 -0.358409 -1.572530 4C 1dz2 -0.021179 -0.001667 -0.014371 0.015816 0.005683 -0.019973 4C 1dxz -0.002545 -0.040408 0.019336 -0.022885 -0.038537 -0.046606 4C 1dyz 0.021521 -0.001622 0.013376 0.020923 0.014614 -0.050595 4C 1dx2y2 0.009392 0.020760 0.018036 -0.021744 0.015382 0.048510 4C 1dxy 0.031771 -0.014069 -0.013549 -0.041995 -0.025163 -0.015894 4C 2dz2 0.153826 0.463429 -0.175543 -0.235751 0.620995 0.065406 4C 2dxz 0.387154 0.058413 0.275634 0.105486 -0.486914 0.214634 4C 2dyz 0.126486 0.209217 0.104083 0.137859 0.114041 -0.177400 4C 2dx2y2 0.132631 -0.529353 0.312794 0.216689 -0.219744 0.188728 4C 2dxy 0.312261 -0.339667 0.014325 -0.008495 -0.295747 -0.009592 4C 1f0 0.034169 -0.003726 0.036665 -0.005650 -0.005902 0.042845 4C 1f+1 0.006564 0.037437 -0.030485 -0.037239 0.031713 0.042013 4C 1f-1 -0.045126 0.010787 -0.015173 0.009165 -0.019581 -0.075036 4C 1f+2 0.056788 -0.022578 0.005391 -0.018897 0.020364 0.024145 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0.497393 -0.069662 -0.633774 0.636328 6C 3py 0.700850 0.840048 -0.261074 1.444548 1.347900 -0.499782 6C 1dz2 0.003483 -0.017731 -0.025814 -0.014595 0.013105 0.017613 6C 1dxz 0.014162 -0.000992 0.038079 0.034175 -0.031953 0.021526 6C 1dyz 0.031111 0.000698 0.024995 0.009663 -0.029038 0.006654 6C 1dx2y2 -0.024134 0.017639 0.028899 0.003713 -0.033756 0.032859 6C 1dxy -0.003472 -0.027024 -0.035426 -0.038698 0.003430 -0.011388 6C 2dz2 0.207717 0.022844 -0.046662 0.073361 0.159412 -0.154607 6C 2dxz 0.131959 0.298465 0.137237 0.251728 0.074927 -0.004723 6C 2dyz 0.039910 -0.066260 0.339037 -0.205190 0.027193 -0.117251 6C 2dx2y2 0.246948 -0.220380 0.330556 -0.111155 0.011592 0.032292 6C 2dxy 0.339347 -0.524084 -0.800630 0.225909 -0.810716 0.275991 6C 1f0 0.036961 0.015391 0.026685 0.042899 0.013847 0.000266 6C 1f+1 0.014753 -0.011984 -0.027432 -0.019807 0.009861 0.002188 6C 1f-1 0.060708 0.003636 0.023238 0.027347 0.000934 -0.004553 6C 1f+2 0.024310 0.043503 0.021892 0.020841 0.035312 -0.018786 6C 1f-2 0.029856 -0.000722 -0.020442 0.007621 0.053414 -0.032969 6C 1f+3 -0.024725 -0.004755 0.018943 -0.029579 0.018799 0.005055 6C 1f-3 -0.019889 0.031036 0.037285 -0.026599 0.008843 -0.019820 7C 1s 0.004564 -0.015045 0.000177 0.006451 0.011256 -0.003891 7C 2s 0.014955 -0.051482 0.001302 0.022020 0.036706 -0.017028 7C 3s -0.376680 0.102378 -0.136236 -0.021458 -0.392044 0.110524 7C 4s 1.401675 1.766313 0.753828 -1.029707 0.996433 0.759956 7C 5s 3.071008 2.296854 0.736101 -0.012067 -0.640889 -2.584130 7C 1pz 0.213322 -0.035643 0.018516 0.062858 0.073995 -0.339528 7C 1px 0.168333 0.264430 0.000495 0.128567 -0.274060 0.067083 7C 1py 0.281039 0.050919 0.019425 0.083468 -0.060741 -0.248428 7C 2pz -0.982816 -0.913402 -0.382563 0.164705 -0.240483 0.655851 7C 2px -0.641638 -0.874420 0.351676 -0.013841 1.240748 -0.108352 7C 2py -1.075559 -0.786690 -0.095177 0.067593 0.319491 0.493546 7C 3pz 1.115261 0.195093 -0.774580 0.411422 0.098967 -2.237648 7C 3px 0.329528 0.526183 0.035576 0.638750 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0.017584 0.046538 0.020869 0.006701 -0.028981 -0.027663 7C 1f+3 0.015289 0.001073 0.006432 -0.016857 0.019183 -0.020172 7C 1f-3 -0.009955 0.025157 0.002023 -0.029174 0.011973 -0.013227 8C 1s -0.000872 0.000446 -0.000925 0.000716 0.002258 0.002382 8C 2s -0.007414 -0.009461 -0.005529 -0.007501 -0.004946 0.013691 8C 3s 0.048890 0.167304 0.060625 0.116789 0.105240 -0.135575 8C 4s -0.028234 -0.751597 -0.189714 -0.499598 -0.576005 0.317255 8C 5s 2.285457 2.391746 0.281101 3.247769 3.131834 -1.958719 8C 1pz 0.168708 0.028811 -0.028417 0.127116 0.030990 0.014173 8C 1px -0.021880 -0.037537 0.095294 0.014204 0.149798 -0.065521 8C 1py 0.081805 -0.044912 0.018482 0.009269 -0.037425 -0.009627 8C 2pz -0.457101 0.335494 0.068324 -0.100359 0.216402 -0.067613 8C 2px 0.021848 0.332846 -0.108340 0.108065 -0.223838 0.066753 8C 2py -0.201365 -0.456359 -0.132599 -0.411136 -0.547105 0.215564 8C 3pz -0.245516 -0.142729 -0.101018 -0.282488 -0.444242 0.324117 8C 3px -0.324269 -0.271062 0.029412 -0.435660 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8C 1f-2 0.009421 -0.025859 -0.032090 -0.028311 -0.024382 0.009401 8C 1f+3 -0.020032 -0.007920 -0.024126 -0.074083 0.041363 -0.003178 8C 1f-3 -0.017231 -0.025607 -0.001476 -0.047031 -0.026454 0.027386 9C 1s 0.001829 0.001723 0.002116 -0.002651 0.001171 0.002914 9C 2s 0.017422 0.011224 0.007245 -0.005658 -0.001591 -0.007954 9C 3s -0.199645 -0.195468 -0.067783 0.058709 0.065133 0.070712 9C 4s 0.618664 0.852784 0.155456 -0.113291 -0.423885 -0.272882 9C 5s -3.789138 -1.608844 0.205647 -0.792684 0.490195 4.875500 9C 1pz 0.044599 0.032594 0.006496 -0.010543 0.066644 0.052561 9C 1px 0.060224 -0.058397 0.070994 -0.003460 -0.051783 -0.069015 9C 1py -0.119181 -0.005648 0.009864 -0.080241 -0.004001 0.233210 9C 2pz -0.516178 -0.595609 -0.050648 -0.021807 0.205436 0.382564 9C 2px -0.230128 0.055507 -0.093917 -0.004790 0.171697 0.258006 9C 2py 0.074216 -0.303013 0.004696 0.148060 0.266057 -0.310609 9C 3pz 0.930827 0.407946 -0.108594 0.253181 -0.074826 -1.013188 9C 3px 0.153994 0.006310 0.094487 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0.005772 9C 1f-2 0.080047 0.070018 0.029185 0.009436 -0.054628 -0.101651 9C 1f+3 -0.120211 -0.067911 -0.004706 -0.006408 0.027291 0.164451 9C 1f-3 0.105662 0.033367 0.001308 0.031902 -0.025250 -0.116810 10H 1s -0.145041 0.043639 0.034258 0.211998 0.041595 -0.214508 10H 2s 0.208571 -0.334831 0.276265 -0.136803 -0.212687 0.591783 10H 3s 0.014402 -0.077767 0.229661 0.201177 -0.003136 0.351110 10H 1pz -0.149659 -0.015392 -0.030808 0.026177 -0.033960 -0.096451 10H 1px -0.062117 0.030454 -0.137064 -0.031627 0.090034 -0.132861 10H 1py 0.040838 -0.022497 -0.001305 -0.046933 0.043078 0.127535 11H 1s 0.040020 0.100452 -0.022506 -0.037132 0.058093 -0.056466 11H 2s 0.183696 -0.182815 0.124878 -0.036870 -0.000431 0.532073 11H 3s 0.231361 0.015280 0.102331 -0.069990 0.123945 0.327133 11H 1pz 0.065808 0.002004 0.045239 -0.022348 -0.009242 0.131260 11H 1px 0.009054 -0.051744 -0.057482 -0.013842 0.058117 0.014179 11H 1py 0.051204 0.008229 0.000611 -0.024690 0.022600 0.045512 12H 1s -0.077272 0.139142 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-0.078359 30O 2dx2y2 -0.042308 0.007239 0.157164 0.195656 0.134240 0.120701 30O 2dxy -0.003057 -0.121386 -0.136347 0.106678 0.085865 0.028918 30O 1f0 0.000552 -0.009467 0.015890 -0.004246 0.001111 -0.000790 30O 1f+1 -0.001179 0.001182 0.000706 0.003375 -0.003422 0.000588 30O 1f-1 0.004512 -0.000913 0.005840 -0.006228 -0.007418 -0.001706 30O 1f+2 0.002385 -0.001369 0.002042 -0.007167 -0.008138 -0.003849 30O 1f-2 -0.013281 0.007560 -0.017277 0.007885 -0.001077 0.003613 30O 1f+3 -0.000633 -0.001244 0.002157 0.002441 0.000186 -0.002725 30O 1f-3 -0.005754 0.002471 -0.003346 0.006609 0.003298 0.000235 31O 1s 0.003269 -0.004344 -0.000103 -0.001757 -0.004883 0.000461 31O 2s 0.011077 -0.009387 0.004098 -0.003782 -0.012562 0.001253 31O 3s -0.072998 -0.040611 -0.110570 -0.004618 0.001335 0.008608 31O 4s 0.065722 0.615883 0.640061 0.082970 0.479817 -0.095882 31O 5s 0.369581 0.053012 0.746848 0.073660 -0.364737 -0.505904 31O 1pz -0.041281 -0.016562 -0.013766 -0.113290 0.091906 -0.026537 31O 1px 0.023585 0.034325 0.000895 0.009173 -0.015006 0.051821 31O 1py 0.017597 0.005310 0.071235 0.004430 0.024666 -0.003074 31O 2pz 0.117472 0.164258 0.245910 0.162851 -0.027566 0.001798 31O 2px -0.111545 -0.234206 -0.289008 -0.058569 -0.162717 0.028739 31O 2py -0.096490 -0.182835 -0.297038 -0.090744 -0.067726 0.043818 31O 3pz -0.195061 0.314118 0.062234 -0.366729 0.657811 -0.572480 31O 3px -0.276454 0.039218 -0.505380 0.093213 0.085022 0.353095 31O 3py 0.282725 -0.196846 0.325175 0.280851 -0.140894 0.236905 31O 1dz2 0.000218 0.001448 0.002435 0.002423 -0.001873 0.002815 31O 1dxz 0.003771 0.002452 0.006702 0.005057 -0.005764 0.005614 31O 1dyz 0.002290 0.005064 0.003583 0.001211 0.003093 0.002091 31O 1dx2y2 -0.004151 0.001470 -0.001613 -0.003390 0.000118 0.000015 31O 1dxy -0.003289 -0.002295 -0.010911 -0.006231 0.002223 0.001616 31O 2dz2 -0.135331 0.123622 0.132686 -0.055818 0.175422 0.003209 31O 2dxz 0.041795 -0.034352 0.016688 0.111956 -0.287273 0.233581 31O 2dyz 0.091575 0.118571 0.116163 0.055683 0.031858 0.058056 31O 2dx2y2 -0.055225 0.010073 0.157332 -0.166953 0.138214 -0.141299 31O 2dxy -0.170868 0.097974 -0.145805 -0.104469 0.067546 -0.034418 31O 1f0 -0.001503 -0.011343 -0.014429 -0.004790 -0.000810 0.000956 31O 1f+1 -0.000187 0.001058 -0.000644 0.003480 0.004316 0.000180 31O 1f-1 -0.004406 -0.001608 -0.005424 -0.005869 0.008190 -0.001920 31O 1f+2 -0.001061 -0.001750 -0.001935 -0.006689 0.009101 -0.004470 31O 1f-2 0.017528 0.009680 0.015883 0.008108 0.001264 0.001683 31O 1f+3 -0.000937 -0.001543 -0.002291 0.002239 0.000229 -0.002483 31O 1f-3 0.008931 0.003164 0.002851 0.006376 -0.002067 0.000441 32O 1s 0.001315 0.010989 -0.000848 0.009357 -0.005172 0.004836 32O 2s 0.004547 0.035573 -0.003229 0.030349 -0.019140 0.014438 32O 3s -0.036829 -0.221477 0.032807 -0.199672 0.172517 -0.061047 32O 4s 0.070414 0.311093 -0.077339 0.198388 -0.426255 -0.050902 32O 5s 0.071688 0.300451 -0.069952 0.710769 0.067796 0.349641 32O 1pz -0.004190 0.009211 0.105992 -0.020269 -0.026600 -0.022552 32O 1px 0.007907 0.028271 0.041906 0.050959 -0.075533 -0.000877 32O 1py -0.000047 -0.032620 -0.007000 -0.019885 0.065727 0.000484 32O 2pz 0.062907 -0.043628 -0.384232 0.117510 0.111337 0.027095 32O 2px -0.015202 -0.114507 -0.117041 -0.215641 0.188129 -0.033116 32O 2py 0.016558 0.109425 -0.001562 0.106075 -0.169211 -0.002696 32O 3pz -0.039557 -0.020614 0.126882 -0.205441 -0.124646 -0.072236 32O 3px 0.015379 0.100264 0.035234 0.396801 -0.103141 0.140953 32O 3py 0.045386 0.197490 -0.110970 -0.042679 -0.157686 -0.029907 32O 1dz2 -0.000950 0.000534 0.001420 -0.005413 0.001166 0.000278 32O 1dxz 0.001257 -0.003283 -0.000569 -0.004125 -0.000331 -0.003826 32O 1dyz -0.001547 0.000728 0.004985 -0.002538 -0.001385 0.000034 32O 1dx2y2 0.001027 0.003020 -0.000046 0.004844 -0.001815 0.001493 32O 1dxy 0.001482 0.000708 -0.000971 0.005378 -0.003283 -0.000368 32O 2dz2 -0.003470 0.013581 -0.122207 0.006360 0.021488 0.010724 32O 2dxz -0.000359 0.026132 0.190328 -0.107536 -0.132768 -0.065962 32O 2dyz -0.011517 -0.047865 0.162313 -0.037563 -0.028176 -0.025017 32O 2dx2y2 0.002531 -0.158733 0.113828 0.253912 0.061954 0.071379 32O 2dxy 0.016427 0.014276 0.021430 0.072576 -0.098066 -0.012904 32O 1f0 0.003559 0.009349 -0.003738 0.006261 -0.013178 -0.002771 32O 1f+1 -0.000127 -0.007285 -0.000605 -0.002141 0.008227 0.000538 32O 1f-1 0.005323 0.006815 -0.013767 0.016969 -0.008972 -0.000213 32O 1f+2 -0.002720 -0.005313 0.004798 -0.002206 0.007898 0.003127 32O 1f-2 -0.000519 0.009444 0.013244 0.008071 -0.013766 0.000911 32O 1f+3 0.000875 -0.000659 -0.001362 0.002352 0.001462 0.001471 32O 1f-3 0.001711 -0.005618 -0.009589 -0.000791 0.006914 -0.001500 33O 1s -0.003232 -0.002631 -0.004571 -0.001513 -0.001785 -0.002077 33O 2s -0.010146 -0.004655 -0.011839 -0.005032 -0.007811 -0.003302 33O 3s 0.060759 -0.026589 0.022178 0.035546 0.091216 -0.033249 33O 4s -0.031298 0.421485 0.340802 -0.204664 -0.363551 0.300707 33O 5s -0.484061 -1.970672 -1.664304 0.996304 -0.919605 -0.593982 33O 1pz 0.000977 -0.056545 -0.045748 0.021039 0.065923 -0.017981 33O 1px 0.013422 0.088102 -0.001196 0.006156 -0.007756 0.080952 33O 1py -0.003799 0.028295 0.051895 -0.101049 0.054909 -0.037978 33O 2pz -0.052115 0.012644 -0.048183 0.062349 -0.280480 0.108741 33O 2px 0.051852 -0.117878 0.013700 -0.023027 0.267260 -0.179756 33O 2py -0.007124 -0.060997 -0.102747 0.121257 -0.100150 0.062844 33O 3pz -0.117548 -0.875678 -0.165641 -0.065002 0.202790 -0.603936 33O 3px 0.393888 0.935284 0.556781 -0.236131 0.632388 0.402503 33O 3py -0.060332 -0.124974 0.426507 -0.325984 0.256617 -0.191220 33O 1dz2 -0.001709 -0.004543 -0.001193 0.001814 -0.000368 -0.004851 33O 1dxz 0.000650 0.006619 0.001328 0.001629 -0.011452 0.008494 33O 1dyz 0.001385 -0.006773 -0.005269 0.001854 -0.003958 0.000482 33O 1dx2y2 -0.000906 -0.001774 0.003732 -0.003391 0.006446 -0.005514 33O 1dxy 0.001342 0.000532 0.000573 -0.000356 -0.002436 -0.000401 33O 2dz2 -0.012694 -0.158051 -0.180602 0.155200 0.168204 -0.022581 33O 2dxz 0.002110 0.396670 0.116373 -0.085618 -0.140403 0.293794 33O 2dyz -0.009680 -0.180447 -0.091615 0.032957 0.004104 -0.015269 33O 2dx2y2 -0.131747 -0.198776 -0.024016 -0.020845 -0.023743 -0.104308 33O 2dxy 0.021666 0.046812 -0.104619 0.082562 -0.063466 -0.031246 33O 1f0 0.001692 -0.001357 0.007272 0.000883 0.002246 -0.010758 33O 1f+1 0.001251 -0.007923 -0.000979 -0.003371 0.009895 -0.007015 33O 1f-1 0.002674 0.001350 -0.004140 0.006930 -0.007363 0.006160 33O 1f+2 -0.009796 0.008938 -0.000923 -0.002291 -0.010801 0.011946 33O 1f-2 0.003089 -0.003873 0.003326 -0.004730 0.006235 0.000354 33O 1f+3 0.000880 0.003679 0.003447 -0.001871 -0.006933 0.002074 33O 1f-3 -0.001914 -0.005489 -0.000919 -0.000144 0.000258 0.005781 34O 1s 0.003370 0.001342 0.003418 0.000299 0.000539 0.002524 34O 2s 0.011205 0.002071 0.006591 0.001724 0.002083 0.006978 34O 3s -0.073245 0.022879 0.046271 -0.036880 -0.014768 -0.016417 34O 4s 0.120519 -0.257960 -0.608192 0.284229 -0.032339 -0.019365 34O 5s 0.147369 0.622356 0.300155 -0.372754 0.026893 -0.655081 34O 1pz 0.005755 -0.050895 -0.002177 0.065214 -0.054267 0.064578 34O 1px -0.023170 0.047723 0.047699 0.018806 -0.046693 0.024168 34O 1py 0.040045 -0.024929 -0.056204 0.011778 -0.098688 0.024282 34O 2pz -0.018724 0.065423 0.005511 -0.082720 0.109627 -0.054081 34O 2px 0.146173 -0.127654 -0.349013 0.046686 0.094081 -0.145947 34O 2py -0.040292 0.009797 0.101197 0.001767 -0.014816 0.052179 34O 3pz -0.056400 0.090746 -0.018352 0.429613 -0.201590 0.148829 34O 3px -0.052557 0.631086 0.017732 0.316015 -0.137444 -0.178445 34O 3py 0.592102 -0.381269 -0.266066 -0.137758 -0.160696 -0.088178 34O 1dz2 -0.001412 -0.002355 -0.004145 -0.004691 0.004930 0.000899 34O 1dxz 0.002026 0.001653 -0.003212 -0.000121 0.000833 -0.001543 34O 1dyz 0.000425 -0.003554 0.004407 -0.000984 -0.001628 0.000295 34O 1dx2y2 -0.005589 0.003837 0.009267 0.001168 -0.002206 0.003995 34O 1dxy 0.001019 -0.004638 -0.005740 0.002300 -0.000141 -0.000704 34O 2dz2 -0.049457 -0.133372 -0.147814 -0.089460 -0.012156 0.090510 34O 2dxz 0.040383 0.025649 -0.080141 0.097214 -0.067017 0.061490 34O 2dyz -0.061038 -0.048541 -0.006417 0.036272 0.033841 -0.019214 34O 2dx2y2 -0.116597 0.177870 0.022186 0.101891 -0.162328 0.033394 34O 2dxy 0.258132 -0.241508 -0.246513 0.180902 -0.217388 0.062151 34O 1f0 0.004671 0.001242 0.002632 0.004377 -0.004749 0.003193 34O 1f+1 -0.006061 0.008733 0.012055 -0.000993 -0.000424 0.004436 34O 1f-1 0.007044 -0.002551 -0.001488 -0.000833 0.002214 -0.001674 34O 1f+2 0.001366 -0.002188 0.002405 -0.003710 -0.002605 0.002201 34O 1f-2 0.000884 -0.001673 0.006751 0.003314 -0.009865 0.005502 34O 1f+3 -0.008749 0.005205 0.003969 -0.004646 -0.007749 0.004252 34O 1f-3 0.005386 -0.009766 -0.007816 -0.003038 0.006424 -0.004680 35O 1s -0.002818 0.004315 0.001515 0.000578 -0.003012 0.000471 35O 2s -0.010982 0.009249 0.002347 0.000932 -0.006171 0.003417 35O 3s 0.108713 0.051061 0.028775 -0.007131 -0.040424 -0.051443 35O 4s -0.331363 -0.611506 -0.273042 0.056141 0.523441 0.278050 35O 5s -1.090632 -1.381802 -0.003840 0.675502 0.567164 -0.693837 35O 1pz 0.035898 -0.007708 0.038916 -0.004283 -0.006832 -0.006027 35O 1px 0.017776 0.005549 -0.001065 0.046556 -0.022161 -0.023683 35O 1py 0.054298 -0.032893 -0.051879 0.085590 -0.039640 0.025767 35O 2pz -0.095718 -0.079844 -0.007862 0.001434 0.072339 -0.030420 35O 2px -0.333514 -0.409600 -0.095920 0.017316 0.337097 0.068036 35O 2py -0.224104 -0.187060 0.034702 -0.073424 0.214509 -0.025467 35O 3pz 0.400556 -0.172855 0.237969 0.175595 -0.179825 0.055877 35O 3px -0.486228 -0.936855 0.059113 0.672398 0.321664 -0.352339 35O 3py -0.001372 -0.471442 -0.233721 0.681647 0.025051 0.098390 35O 1dz2 -0.007214 -0.001716 -0.001991 -0.000675 0.004060 0.001681 35O 1dxz -0.002491 0.002475 0.001531 -0.000435 -0.004800 -0.003465 35O 1dyz -0.003343 0.002948 0.005842 -0.001146 0.002230 -0.002242 35O 1dx2y2 0.007135 0.002771 -0.003433 0.006662 -0.006853 -0.000034 35O 1dxy 0.003961 0.003364 0.001293 0.006472 -0.004108 -0.000497 35O 2dz2 -0.096714 0.174342 0.015253 -0.177236 -0.081604 0.115801 35O 2dxz 0.054217 -0.030911 0.180629 -0.089147 -0.055817 -0.119027 35O 2dyz 0.038154 0.133443 0.132253 -0.063697 -0.020610 -0.131681 35O 2dx2y2 -0.018369 -0.061784 0.042359 0.155995 -0.100129 -0.092731 35O 2dxy 0.008183 -0.141086 -0.051565 0.240995 -0.007212 0.004346 35O 1f0 0.001308 0.006398 0.001902 0.002397 -0.003415 0.003614 35O 1f+1 0.008465 0.005815 -0.002874 0.004371 -0.003009 -0.010342 35O 1f-1 0.006658 0.001708 0.001119 0.000889 0.002809 -0.003551 35O 1f+2 0.002147 0.000487 -0.006144 0.002698 -0.004967 -0.002780 35O 1f-2 -0.012694 -0.010053 0.000212 -0.007354 0.005676 -0.001919 35O 1f+3 0.003582 0.002124 0.004184 -0.000071 -0.003392 -0.009403 35O 1f-3 0.015692 0.015823 0.005328 0.000613 -0.012062 -0.001068 384 385 386 387 388 389 2.23450 2.23892 2.24589 2.24859 2.25306 2.26450 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000270 -0.001308 -0.000700 -0.008918 0.001482 0.000650 0Cu 2s -0.000532 0.000045 -0.002702 -0.001783 -0.003131 -0.000553 0Cu 3s -0.004491 -0.017684 -0.014000 -0.123983 0.014887 0.007862 0Cu 4s 0.016002 0.021407 0.048059 0.182292 0.015035 -0.006688 0Cu 5s -0.002684 -0.286140 -0.472237 -1.987887 -0.214859 -0.039491 0Cu 6s -0.312800 0.057807 0.275707 0.601309 0.246671 0.201961 0Cu 1pz -0.013510 -0.018854 0.025333 0.004163 0.015716 0.000591 0Cu 1px 0.016842 -0.003352 -0.002198 0.019006 -0.008666 -0.006968 0Cu 1py 0.027721 0.025137 -0.003817 -0.002109 0.032006 -0.000520 0Cu 2pz 0.050493 0.069079 -0.093590 -0.016962 -0.055476 -0.001973 0Cu 2px -0.062098 0.013142 0.008478 -0.064300 0.032253 0.026308 0Cu 2py -0.103955 -0.091230 0.014343 0.006942 -0.117155 0.002259 0Cu 3pz -0.076927 -0.084739 0.122104 0.035893 0.048852 -0.001974 0Cu 3px 0.083859 -0.022776 -0.015327 0.031105 -0.044317 -0.043380 0Cu 3py 0.154156 0.103381 -0.020532 -0.001554 0.142126 -0.003877 0Cu 1dz2 -0.003872 -0.018225 0.001602 0.021240 -0.018385 0.052365 0Cu 1dxz 0.031250 0.046276 -0.014598 0.024156 0.023754 0.004089 0Cu 1dyz 0.013813 0.010291 0.018828 0.004517 0.027232 0.003846 0Cu 1dx2y2 -0.011865 -0.003804 0.014298 -0.035719 0.026668 0.023502 0Cu 1dxy -0.016894 0.038768 -0.046229 -0.016304 -0.019391 0.027472 0Cu 2dz2 0.001587 0.019026 0.009122 -0.009178 0.002814 -0.011771 0Cu 2dxz 0.005402 -0.021476 0.008491 -0.003270 -0.000535 0.003565 0Cu 2dyz 0.002547 0.027632 0.025009 -0.008893 -0.029014 0.014693 0Cu 2dx2y2 -0.000814 0.000445 -0.004298 0.009577 -0.017497 -0.002707 0Cu 2dxy -0.000134 0.004863 0.025197 0.002339 0.003109 -0.009224 0Cu 3dz2 -0.000711 -0.101668 -0.116178 -0.067795 0.085922 -0.214257 0Cu 3dxz -0.189767 -0.055783 -0.003519 -0.154444 -0.101954 -0.026107 0Cu 3dyz -0.088453 -0.338787 -0.342033 0.050907 0.126904 -0.276858 0Cu 3dx2y2 0.071771 0.004693 -0.034923 0.196400 0.010385 -0.094239 0Cu 3dxy 0.078670 -0.247783 0.013999 0.106902 0.083166 -0.134912 0Cu 4pz 0.467130 -0.199633 0.154853 -0.104509 0.257346 0.117105 0Cu 4px 0.003637 0.017171 0.044197 0.650684 -0.081664 0.210593 0Cu 4py -0.301277 0.317552 -0.042962 0.002407 0.296538 -0.181607 0Cu 4dz2 -0.306751 0.037531 0.291269 -0.284857 -0.105444 0.935569 0Cu 4dxz -0.245677 0.211573 -0.232988 -0.542705 0.145469 -0.064129 0Cu 4dyz 0.172022 0.883295 0.473371 -0.070373 0.053221 1.783817 0Cu 4dx2y2 0.724826 0.311540 0.179585 0.640509 0.244927 0.036490 0Cu 4dxy 0.107590 0.334424 0.174106 -0.070827 -0.121304 0.651575 0Cu 1f0 0.001235 -0.000149 0.002076 0.001675 -0.000900 0.001061 0Cu 1f+1 0.000419 -0.000639 -0.002750 -0.000291 0.000147 -0.000839 0Cu 1f-1 0.002690 0.000337 0.000958 0.000837 -0.006420 -0.000019 0Cu 1f+2 -0.001141 0.000199 0.001093 0.000161 0.000924 0.001462 0Cu 1f-2 0.000566 -0.005656 -0.004189 0.002711 0.001692 -0.002780 0Cu 1f+3 0.000111 0.001997 -0.001342 -0.002101 -0.001510 0.000754 0Cu 1f-3 -0.000991 0.001846 0.001313 -0.000952 -0.003625 0.001410 1Cu 1s 0.000310 -0.001313 -0.000550 -0.008910 0.001623 -0.000408 1Cu 2s 0.000927 -0.000188 -0.003092 -0.001881 -0.003301 0.000154 1Cu 3s 0.005689 -0.018121 -0.012611 -0.124023 0.016526 -0.005254 1Cu 4s -0.021313 0.025488 0.050946 0.183219 0.015282 0.007458 1Cu 5s 0.046193 -0.304233 -0.501009 -2.000663 -0.209864 0.023345 1Cu 6s 0.310603 0.012830 0.249352 0.631459 0.189238 -0.175419 1Cu 1pz -0.017107 0.019793 -0.022762 -0.004443 -0.015098 0.000113 1Cu 1px 0.015446 0.000376 0.000873 -0.019702 0.006131 -0.010962 1Cu 1py 0.022746 -0.029672 0.003101 0.002187 -0.032686 0.002233 1Cu 2pz 0.063368 -0.072311 0.083931 0.017958 0.053174 -0.000115 1Cu 2px -0.057141 -0.002065 -0.003623 0.066716 -0.022709 0.040804 1Cu 2py -0.084880 0.107978 -0.011616 -0.007260 0.119486 -0.007641 1Cu 3pz -0.089981 0.087275 -0.108083 -0.036999 -0.046315 -0.005110 1Cu 3px 0.079375 0.006871 0.008770 -0.033006 0.029470 -0.060290 1Cu 3py 0.123551 -0.127034 0.016261 0.002117 -0.144661 0.006628 1Cu 1dz2 -0.003042 -0.019819 0.003090 0.024589 -0.017254 -0.047921 1Cu 1dxz -0.017557 0.051307 -0.013149 0.025067 0.024790 -0.007449 1Cu 1dyz -0.011758 0.013189 0.019437 0.004601 0.027511 -0.002035 1Cu 1dx2y2 0.015225 -0.006740 0.010630 -0.037336 0.027072 -0.028401 1Cu 1dxy 0.022984 0.034267 -0.048940 -0.015555 -0.021826 -0.023236 1Cu 2dz2 0.001726 0.020521 0.010043 -0.008954 0.002975 0.008700 1Cu 2dxz -0.010123 -0.020648 0.009483 -0.002404 -0.000708 -0.001053 1Cu 2dyz 0.001587 0.029159 0.026087 -0.007669 -0.028321 -0.018419 1Cu 2dx2y2 0.000927 0.000185 -0.004931 0.008601 -0.017522 0.002384 1Cu 2dxy 0.001497 0.005635 0.024743 0.000995 0.002924 0.004932 1Cu 3dz2 0.005373 -0.104594 -0.127619 -0.084697 0.079512 0.205970 1Cu 3dxz 0.156736 -0.082472 -0.019087 -0.163569 -0.102575 0.022517 1Cu 3dyz 0.040586 -0.351708 -0.345313 0.037520 0.125878 0.279672 1Cu 3dx2y2 -0.087092 0.022827 -0.011264 0.208534 0.011784 0.120813 1Cu 3dxy -0.120895 -0.224569 0.028374 0.108777 0.095864 0.138437 1Cu 4pz 0.399069 0.184233 -0.179818 0.114766 -0.247380 0.110608 1Cu 4px -0.022452 -0.000772 -0.034527 -0.669512 0.121725 0.193975 1Cu 4py -0.323633 -0.249133 0.047684 0.022831 -0.287693 -0.151427 1Cu 4dz2 0.318876 -0.084297 0.222282 -0.243900 -0.134425 -0.886357 1Cu 4dxz 0.261565 0.190860 -0.277839 -0.570234 0.114639 0.032574 1Cu 4dyz -0.056946 0.776483 0.358139 0.006677 0.052820 -1.672403 1Cu 4dx2y2 -0.709408 0.443207 0.243485 0.643150 0.327931 -0.051291 1Cu 4dxy -0.133109 0.310940 0.144939 -0.045230 -0.091541 -0.619399 1Cu 1f0 0.000752 0.000072 -0.001931 -0.001598 0.001010 0.000903 1Cu 1f+1 0.000475 0.000589 0.002776 0.000422 -0.000074 -0.000933 1Cu 1f-1 0.002348 -0.000932 -0.000998 -0.000682 0.006043 -0.000371 1Cu 1f+2 -0.001938 0.000180 -0.000836 -0.000180 -0.000517 0.001215 1Cu 1f-2 0.000334 0.005347 0.004098 -0.002446 -0.001665 -0.003165 1Cu 1f+3 0.000310 -0.002063 0.001333 0.002008 0.001470 0.000889 1Cu 1f-3 -0.001312 -0.001517 -0.001215 0.000969 0.003664 0.001238 2C 1s -0.001966 -0.004777 -0.005113 -0.002714 -0.001446 0.000493 2C 2s -0.011273 -0.004974 0.003053 -0.011494 -0.003002 0.000067 2C 3s 0.106895 0.019194 -0.147728 -0.016406 0.046974 -0.011091 2C 4s -0.203514 0.130541 0.954610 0.656099 -0.173679 0.003283 2C 5s 1.975802 -3.378624 -5.468080 2.228597 -0.425247 0.175737 2C 1pz 0.029662 0.179355 0.101903 -0.004625 -0.009041 -0.090243 2C 1px -0.020425 -0.105968 0.098279 0.034880 -0.050603 0.186120 2C 1py -0.061728 -0.010585 0.117619 -0.055152 0.055955 0.045086 2C 2pz -0.139801 -0.012714 0.785113 0.541102 -0.012958 0.183074 2C 2px -0.008973 0.542601 -0.158419 -0.035630 0.184131 -0.629412 2C 2py 0.159109 0.302768 0.342774 0.414954 -0.125835 -0.189799 2C 3pz 0.434020 -0.677114 -1.265550 0.413126 -0.090834 -0.055118 2C 3px -0.101004 -0.366919 -0.189459 0.038354 -0.114325 0.329954 2C 3py 0.254556 -0.491911 -0.596768 0.418349 -0.120056 0.110181 2C 1dz2 -0.010324 -0.033460 -0.016907 -0.006233 0.017663 0.025228 2C 1dxz -0.024675 -0.002963 -0.025216 -0.008670 -0.016390 -0.020747 2C 1dyz 0.021066 -0.000781 -0.023657 0.009147 -0.000351 0.002150 2C 1dx2y2 0.003148 0.015719 -0.002588 0.005315 0.017056 -0.007584 2C 1dxy -0.030711 -0.023583 -0.007298 0.008671 -0.062605 -0.025327 2C 2dz2 -0.049423 -0.075823 0.271026 0.166495 -0.091768 0.092046 2C 2dxz 0.062633 0.237245 0.005187 -0.025641 0.211331 -0.230430 2C 2dyz -0.016485 0.086169 0.217112 0.215727 -0.090011 0.016290 2C 2dx2y2 -0.068184 -0.046243 -0.063782 -0.010814 -0.069414 0.012906 2C 2dxy 0.147019 0.302810 -0.053637 0.024292 0.244859 -0.187441 2C 1f0 0.021824 0.008607 -0.031339 0.006360 0.044491 0.030494 2C 1f+1 -0.029370 0.023343 0.053653 0.012806 -0.043147 -0.032578 2C 1f-1 -0.000127 -0.027883 0.005640 0.022934 -0.010142 0.013171 2C 1f+2 -0.015387 -0.052275 -0.034742 -0.014353 -0.015641 0.002153 2C 1f-2 0.040643 -0.066714 -0.142091 0.019004 -0.003227 -0.012218 2C 1f+3 -0.033699 0.089531 0.155248 -0.025819 0.029267 -0.019654 2C 1f-3 0.037321 -0.039014 -0.111227 0.028225 -0.014010 0.016254 3C 1s 0.004987 0.004592 0.000511 -0.003292 -0.001921 -0.001462 3C 2s -0.001740 0.007358 -0.002509 -0.008571 0.010343 -0.003507 3C 3s 0.011994 -0.049809 -0.010569 -0.063108 -0.198138 -0.049987 3C 4s -0.167086 0.012522 0.165564 0.863007 0.945702 0.509930 3C 5s 4.687380 3.273320 1.931218 0.768988 -4.212917 -0.100002 3C 1pz -0.195352 -0.030422 0.048679 -0.050112 0.106136 0.090598 3C 1px -0.170530 -0.025174 -0.070126 -0.021301 -0.069355 -0.151919 3C 1py 0.046747 0.088503 0.079246 -0.057307 -0.098048 -0.017576 3C 2pz 0.203611 -0.103558 -0.119513 0.507208 0.163087 -0.055176 3C 2px 0.235825 0.021706 0.234522 0.346401 0.632982 0.702816 3C 2py 0.419842 0.064897 -0.142981 -0.559293 -0.503985 -0.210545 3C 3pz 0.590231 0.370696 0.303435 0.246529 -0.378793 0.177908 3C 3px 0.149754 0.306946 0.030407 0.124061 -0.392313 -0.159140 3C 3py -1.060882 -0.740755 -0.410012 -0.070682 0.904723 -0.003637 3C 1dz2 0.016431 -0.043194 0.004866 0.020506 0.009111 -0.014230 3C 1dxz -0.015832 0.038336 -0.018570 -0.023097 -0.012611 0.010927 3C 1dyz -0.062279 0.007607 0.001006 -0.020799 0.018720 0.012009 3C 1dx2y2 0.006269 0.010612 -0.020935 0.011890 0.018883 0.015914 3C 1dxy -0.016689 -0.023235 -0.011891 0.012003 -0.003844 -0.023174 3C 2dz2 -0.049981 0.134641 -0.104411 -0.144938 -0.143982 -0.127564 3C 2dxz 0.111602 -0.158384 0.120907 0.141779 0.195910 0.154944 3C 2dyz 0.055897 0.011187 0.074830 -0.196547 -0.049749 0.030722 3C 2dx2y2 0.195818 -0.053335 0.023094 -0.059255 -0.055456 0.021769 3C 2dxy -0.032562 0.061785 -0.097318 -0.208204 -0.274498 -0.268307 3C 1f0 0.046355 0.028807 -0.020753 -0.014292 -0.042702 -0.015816 3C 1f+1 0.181193 0.038865 0.027807 0.005421 -0.138589 -0.027673 3C 1f-1 0.070279 0.033234 0.035524 -0.017909 -0.073381 0.011218 3C 1f+2 -0.083008 -0.031156 -0.041894 0.001420 0.100290 0.007050 3C 1f-2 0.007420 0.032218 0.007439 -0.035800 -0.054899 -0.016754 3C 1f+3 0.024739 0.056627 -0.019591 -0.008460 -0.050046 0.019871 3C 1f-3 0.042280 0.047816 0.018983 -0.034979 -0.062869 0.022142 4C 1s -0.001036 -0.016355 -0.025956 -0.016431 0.011432 0.001026 4C 2s -0.004073 -0.052198 -0.084231 -0.056707 0.037657 0.002524 4C 3s 0.022342 0.613844 0.908085 0.498388 -0.347083 0.111068 4C 4s 0.241257 -1.732680 -2.418824 -0.353230 0.272338 -0.780373 4C 5s -1.031094 0.393566 2.502132 -0.721985 -0.338495 -0.605749 4C 1pz 0.002541 -0.141052 -0.116733 0.110536 -0.120276 0.117598 4C 1px 0.140839 0.261590 -0.153669 0.044661 0.053321 -0.240423 4C 1py 0.143216 0.042580 -0.125041 0.093898 -0.082582 -0.050686 4C 2pz -0.005137 0.092010 0.732131 0.363273 0.117531 -0.029657 4C 2px -0.335083 -0.023879 -0.046644 -0.302896 0.071457 -0.882455 4C 2py -0.280454 -0.022057 0.376192 0.121189 0.151027 -0.269187 4C 3pz 0.588390 -2.778123 -3.020242 0.997457 -0.444217 0.277365 4C 3px 0.557203 -0.357037 -0.652144 0.169237 0.051024 -1.062137 4C 3py 0.555220 -1.769765 -2.159688 0.651218 -0.334731 -0.291371 4C 1dz2 0.038385 0.004393 -0.028627 0.006708 0.010353 -0.037203 4C 1dxz -0.007344 -0.054576 0.017505 0.027034 -0.028761 0.080563 4C 1dyz -0.001127 -0.033078 -0.055944 0.025155 -0.007358 0.014021 4C 1dx2y2 0.002621 0.008461 0.003019 -0.039212 0.015083 0.014785 4C 1dxy -0.022794 -0.049200 0.009081 -0.015175 -0.018710 0.032885 4C 2dz2 -0.173429 -0.516120 -0.162921 -0.357670 -0.085041 0.491267 4C 2dxz -0.016919 0.455201 -0.463201 -0.531579 0.453735 -0.642417 4C 2dyz 0.022858 -0.127325 -0.571703 -0.451365 0.133512 -0.085664 4C 2dx2y2 0.102457 0.169540 0.164375 0.292906 0.143204 -0.328096 4C 2dxy -0.102292 -0.062452 -0.132234 -0.081641 -0.010979 -0.314665 4C 1f0 -0.009275 -0.013233 -0.006268 -0.005827 0.025785 0.016363 4C 1f+1 -0.007708 0.014010 -0.001267 -0.016239 0.001830 -0.006412 4C 1f-1 0.012418 -0.047031 -0.018486 0.030835 -0.025396 0.047556 4C 1f+2 -0.028935 -0.044940 0.007870 0.001416 -0.014026 0.040556 4C 1f-2 0.008657 0.041843 -0.061885 0.012422 0.001837 -0.051253 4C 1f+3 -0.002982 0.002877 0.005073 0.001558 -0.016676 0.017298 4C 1f-3 -0.007706 -0.024434 0.011510 0.003163 -0.013372 0.050824 5C 1s -0.002401 0.007084 0.009901 -0.025556 -0.022819 -0.008196 5C 2s -0.012505 0.022845 0.030585 -0.086223 -0.074073 -0.027778 5C 3s -0.049038 -0.389158 -0.305584 0.810614 0.781697 0.346119 5C 4s 1.633648 1.587124 0.550727 -1.073600 -2.003507 -0.983445 5C 5s -2.054109 0.007514 -0.465393 0.053706 2.879124 0.260411 5C 1pz 0.163401 0.060353 -0.103227 0.079285 -0.095775 -0.044717 5C 1px 0.316391 -0.086472 0.211336 0.036188 0.082659 0.138527 5C 1py -0.264902 -0.092460 0.060422 -0.107967 0.142816 0.011559 5C 2pz -0.246078 -0.143830 0.284238 0.158327 0.121297 -0.260015 5C 2px -0.392680 0.676231 -0.396659 0.261308 0.623702 1.117312 5C 2py 0.350223 0.100303 -0.247057 -0.281251 -0.477041 0.112508 5C 3pz 1.278318 1.683030 0.722606 0.115267 -1.040324 -0.277594 5C 3px 1.548009 1.089280 0.698522 0.077104 -0.663174 0.651897 5C 3py -2.082245 -2.792265 -1.367590 -0.222267 1.650670 0.070099 5C 1dz2 0.035873 -0.001621 0.011092 0.033091 0.019407 0.012478 5C 1dxz 0.016523 0.019315 -0.005115 0.013035 -0.014202 0.001346 5C 1dyz -0.057993 -0.018408 -0.031884 0.001799 0.030014 -0.026546 5C 1dx2y2 -0.071133 -0.004303 -0.035409 -0.034411 -0.006977 -0.040795 5C 1dxy -0.008837 -0.028116 0.020997 -0.014488 0.045089 0.056348 5C 2dz2 0.131240 -0.236632 -0.034300 0.076134 -0.047367 -0.143790 5C 2dxz -0.011431 0.130440 -0.211902 -0.306824 -0.160292 -0.022742 5C 2dyz -0.153928 -0.151723 0.045503 0.471920 0.528885 0.555528 5C 2dx2y2 0.242187 0.083824 0.021383 0.755991 0.528466 0.616191 5C 2dxy -0.193733 -0.059303 -0.135777 0.210306 -0.318661 -0.642648 5C 1f0 -0.034835 -0.024512 0.008460 -0.015451 0.018310 0.022544 5C 1f+1 -0.014771 -0.000985 -0.013731 -0.004060 -0.017462 -0.033436 5C 1f-1 -0.023752 0.019332 0.032098 -0.015371 0.007200 0.031450 5C 1f+2 -0.058276 -0.004185 -0.001156 -0.022516 0.041896 0.004055 5C 1f-2 -0.047016 0.007739 -0.030142 -0.013295 -0.033357 -0.063351 5C 1f+3 -0.010180 0.010590 -0.006419 -0.013133 -0.019628 -0.014898 5C 1f-3 0.049806 0.018929 0.009689 0.010629 0.017836 0.013135 6C 1s 0.005677 0.006458 0.010221 -0.025973 -0.022717 0.005632 6C 2s 0.022911 0.020028 0.031489 -0.087529 -0.073870 0.019582 6C 3s -0.054042 -0.405291 -0.321831 0.830585 0.772683 -0.291699 6C 4s -1.361874 1.951420 0.628687 -1.159323 -1.927735 0.988623 6C 5s 1.682423 -0.278698 -0.500386 0.052968 2.835244 0.140954 6C 1pz 0.150370 -0.091351 0.099629 -0.075499 0.095128 -0.048264 6C 1px 0.289457 0.043352 -0.213188 -0.041526 -0.104784 0.157579 6C 1py -0.231708 0.136529 -0.059654 0.102804 -0.142218 0.009376 6C 2pz -0.158488 0.148632 -0.306958 -0.150266 -0.125735 -0.302665 6C 2px -0.428681 -0.540061 0.456653 -0.305935 -0.589919 1.097067 6C 2py 0.207323 -0.131207 0.277765 0.280458 0.479462 0.187548 6C 3pz 0.914958 -1.892950 -0.767848 -0.085664 1.011462 -0.286236 6C 3px 1.297588 -1.259634 -0.704095 -0.098187 0.555872 0.669561 6C 3py -1.473499 3.097424 1.426917 0.204741 -1.595142 0.078012 6C 1dz2 -0.034699 0.002671 0.010806 0.033604 0.019867 -0.011035 6C 1dxz -0.018134 0.023204 -0.004859 0.011883 -0.015402 -0.001583 6C 1dyz 0.050001 -0.024284 -0.033005 0.001031 0.028281 0.031738 6C 1dx2y2 0.064304 -0.014915 -0.036014 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0.089091 -0.193589 0.095232 0.023535 32O 3pz -0.045328 0.098296 0.058846 0.123191 -0.093405 -0.167448 32O 3px 0.164417 -0.103729 0.048984 -0.486791 0.048742 0.009340 32O 3py -0.033949 -0.039429 0.103295 -0.101145 0.104856 0.003716 32O 1dz2 -0.002502 0.002278 0.001571 0.003601 -0.001954 -0.001534 32O 1dxz 0.000201 0.000268 -0.004409 0.006117 0.000968 0.001163 32O 1dyz 0.000319 -0.000431 0.002712 0.000600 -0.004999 -0.002481 32O 1dx2y2 0.003245 -0.001737 -0.001174 -0.005820 0.002401 0.000905 32O 1dxy -0.001113 -0.004233 0.005727 -0.005132 0.001383 -0.001122 32O 2dz2 -0.036393 0.075563 -0.022758 -0.021791 0.039308 0.047387 32O 2dxz -0.031738 -0.090461 0.075022 0.049380 -0.026623 0.067321 32O 2dyz 0.019155 -0.066653 0.002219 0.047288 -0.048391 -0.046183 32O 2dx2y2 0.123733 -0.097341 -0.066239 -0.153792 -0.089257 -0.032950 32O 2dxy -0.004876 -0.068396 0.060920 -0.085843 0.028611 0.044733 32O 1f0 -0.003870 -0.003843 0.007956 -0.013220 0.012547 0.002586 32O 1f+1 0.004231 0.002146 -0.009889 0.009303 -0.004503 -0.001079 32O 1f-1 -0.001136 -0.001336 -0.001027 -0.019779 0.021640 0.002372 32O 1f+2 0.003504 0.001501 -0.004490 0.006725 -0.008978 -0.002638 32O 1f-2 -0.001160 -0.011673 0.021932 -0.017199 -0.008859 0.000399 32O 1f+3 0.002551 0.000997 -0.004256 -0.000656 0.000541 -0.000736 32O 1f-3 -0.000241 0.003304 -0.008227 0.008852 0.006071 -0.002614 33O 1s -0.000692 0.004028 0.003219 0.000841 -0.001403 0.002655 33O 2s -0.002452 0.009122 0.008749 0.003130 -0.004086 0.005483 33O 3s 0.018885 -0.005813 -0.008881 -0.007200 0.012732 -0.003564 33O 4s -0.079230 -0.261671 -0.346427 -0.124459 0.063820 -0.097882 33O 5s 0.503282 1.978646 0.903649 -0.559122 0.292919 0.856131 33O 1pz 0.008466 -0.056505 -0.043431 -0.050006 -0.014183 -0.047843 33O 1px 0.012541 -0.128897 0.001146 -0.010633 -0.064094 -0.088115 33O 1py -0.000851 0.004133 -0.020445 -0.048468 0.070949 -0.042214 33O 2pz 0.015337 0.054903 -0.013531 -0.048050 -0.045024 0.061516 33O 2px -0.020634 0.026877 0.066873 0.082362 0.042436 -0.006031 33O 2py 0.027969 -0.024556 0.021295 0.000292 -0.112049 0.070124 33O 3pz 0.066601 0.004065 -0.267145 -0.646880 0.385106 0.430982 33O 3px -0.041874 -1.137640 -0.333176 0.365316 -0.267706 -0.991720 33O 3py -0.208489 -0.102643 -0.472338 -0.202540 0.376690 -0.043541 33O 1dz2 -0.001026 0.007062 -0.001213 -0.001315 -0.001159 -0.000329 33O 1dxz -0.001961 -0.004948 0.002420 0.003910 -0.004129 -0.005779 33O 1dyz -0.002382 0.006860 -0.002805 0.000266 -0.002825 0.009917 33O 1dx2y2 -0.004355 0.003620 -0.000205 0.000954 0.005043 0.000704 33O 1dxy 0.000522 -0.003775 0.003332 0.002257 -0.002124 0.000407 33O 2dz2 0.078102 -0.143593 -0.005084 -0.107199 -0.105378 -0.110982 33O 2dxz -0.081485 -0.152117 0.198386 0.283404 -0.194559 -0.264810 33O 2dyz -0.008632 0.196874 0.020898 -0.005676 -0.010006 0.195251 33O 2dx2y2 -0.115171 0.268161 -0.008139 0.023425 0.097209 0.177845 33O 2dxy 0.024628 -0.041186 0.240520 0.158060 -0.125000 -0.011161 33O 1f0 0.002032 0.003481 -0.002418 -0.004237 0.006006 -0.001954 33O 1f+1 -0.002324 0.006577 -0.007429 -0.004884 0.007476 0.012176 33O 1f-1 -0.000101 -0.009800 0.000300 0.001833 -0.005920 -0.006603 33O 1f+2 -0.000958 -0.003048 0.004490 0.004331 -0.004707 -0.006098 33O 1f-2 -0.001818 0.001988 -0.006402 0.004446 0.001837 0.003154 33O 1f+3 -0.001928 -0.001352 -0.003526 0.001392 0.000436 -0.000762 33O 1f-3 -0.000082 0.000974 -0.008711 -0.001054 -0.002060 0.005361 34O 1s 0.002502 -0.004545 0.000114 0.003688 0.002037 -0.000926 34O 2s 0.003854 -0.012096 0.002151 0.010761 0.005756 -0.003938 34O 3s 0.038504 0.034745 -0.034310 -0.026342 0.000822 0.008505 34O 4s -0.379767 0.266325 0.133217 -0.267343 -0.284271 0.139523 34O 5s 1.077364 -2.445264 -0.341656 0.106658 -0.132146 0.998384 34O 1pz 0.011791 0.078862 -0.028530 -0.082795 -0.001645 -0.032803 34O 1px 0.099699 -0.014448 -0.036275 -0.025261 -0.054050 0.022909 34O 1py 0.029492 0.001406 -0.037546 0.061618 -0.015467 0.041202 34O 2pz -0.014325 -0.112154 0.047562 0.068219 0.022463 0.050751 34O 2px -0.207960 -0.152817 0.074662 -0.052222 -0.107356 0.202415 34O 2py -0.011774 0.090762 -0.006263 -0.023985 0.020522 -0.056616 34O 3pz 0.095364 0.659640 -0.143581 -0.398738 -0.311462 -0.049909 34O 3px 1.033208 -0.973078 -0.231153 -0.526390 -0.431243 1.098028 34O 3py -0.341687 -0.405826 -0.174824 0.682359 0.133405 -0.003509 34O 1dz2 -0.008047 -0.000987 0.006556 0.000104 0.003173 -0.000403 34O 1dxz -0.002482 -0.001094 -0.001899 0.000616 -0.004931 0.004048 34O 1dyz -0.001199 0.003953 -0.001594 -0.004258 0.002899 -0.006570 34O 1dx2y2 0.006098 0.004341 -0.004112 -0.004783 -0.002072 0.002690 34O 1dxy -0.006217 0.005125 0.003210 0.001185 0.003454 -0.001848 34O 2dz2 -0.179855 0.095572 0.116322 0.030018 0.099920 -0.116667 34O 2dxz -0.081559 0.122319 -0.098056 -0.139087 -0.155659 0.141232 34O 2dyz -0.053279 0.136557 0.044676 -0.178446 -0.064173 -0.105463 34O 2dx2y2 0.325449 -0.041398 -0.093891 -0.247876 -0.310510 0.318620 34O 2dxy -0.147202 0.110065 -0.045343 0.255516 0.030442 -0.077425 34O 1f0 -0.001930 0.001672 -0.002715 -0.003098 -0.005295 0.005068 34O 1f+1 0.005260 0.003594 -0.004637 -0.002169 -0.002718 0.005731 34O 1f-1 -0.002353 -0.001018 -0.000750 -0.000553 0.003132 -0.003842 34O 1f+2 0.007304 -0.000813 -0.004724 -0.003785 0.005432 -0.000472 34O 1f-2 0.004962 0.003236 -0.004828 -0.000071 0.002459 -0.001728 34O 1f+3 0.013456 -0.000405 -0.001640 -0.008379 -0.004526 -0.000284 34O 1f-3 -0.009731 -0.006079 0.003841 0.006030 0.010824 -0.009424 35O 1s 0.002053 0.001851 0.005367 0.000713 0.005028 -0.001213 35O 2s 0.005369 0.006102 0.013606 0.003230 0.013737 -0.001815 35O 3s -0.010846 -0.022020 -0.018602 -0.031365 -0.025962 0.003647 35O 4s -0.071981 -0.182590 -0.389452 0.063849 -0.321716 0.039015 35O 5s 0.344068 0.729834 1.753213 0.158261 0.443949 -1.714416 35O 1pz 0.007911 0.008857 -0.079285 -0.097322 0.050175 0.060013 35O 1px 0.013537 -0.059425 0.044739 0.000330 0.039865 -0.073296 35O 1py 0.065974 -0.089938 -0.002514 -0.047020 -0.057151 0.008651 35O 2pz -0.014878 0.060553 0.058396 0.045501 0.013494 -0.055331 35O 2px -0.058663 0.033655 -0.015948 0.075097 -0.155452 -0.110827 35O 2py -0.057397 0.112029 0.014182 0.050270 0.046330 -0.118609 35O 3pz 0.164868 -0.370578 -0.828148 -0.460225 0.015800 0.218422 35O 3px 0.312576 0.077243 0.671244 -0.026478 0.104976 -1.404721 35O 3py 0.178091 -0.520040 -0.153162 -0.213830 -0.303228 -0.565619 35O 1dz2 -0.004503 0.003891 0.003953 0.004553 -0.000533 0.001542 35O 1dxz -0.000172 -0.001735 0.005049 -0.003772 0.002119 0.002800 35O 1dyz 0.000524 -0.001341 0.005920 0.002892 0.004746 -0.006351 35O 1dx2y2 0.002576 -0.001743 0.000132 -0.002852 -0.001183 -0.000496 35O 1dxy 0.000143 -0.008018 0.002345 -0.000876 -0.002831 -0.005714 35O 2dz2 -0.121108 0.300065 0.040154 0.105969 0.003085 0.226354 35O 2dxz 0.012567 0.014238 -0.193337 -0.305932 0.182113 0.119682 35O 2dyz 0.051398 0.070017 0.135561 -0.015313 0.121840 -0.152321 35O 2dx2y2 0.008129 -0.006449 0.110798 -0.010737 0.079918 -0.139239 35O 2dxy 0.049658 -0.275055 0.053392 -0.083759 -0.089392 -0.334303 35O 1f0 0.000019 -0.009123 -0.000960 0.000405 -0.002179 -0.006071 35O 1f+1 0.004298 -0.009948 0.003119 -0.009046 0.004989 -0.001571 35O 1f-1 -0.000029 -0.000420 -0.001640 0.000816 0.005785 0.003563 35O 1f+2 0.002219 0.002691 0.004621 -0.002953 -0.002455 0.006099 35O 1f-2 -0.003802 0.014581 -0.002815 -0.000567 0.003170 0.011078 35O 1f+3 0.000828 0.006453 0.001557 -0.004122 0.004878 0.004288 35O 1f-3 0.003356 -0.010293 -0.000106 -0.006416 0.004688 -0.004366 390 391 392 393 394 395 2.27100 2.27423 2.29193 2.30832 2.30933 2.30990 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000314 -0.006251 -0.001274 0.002447 -0.001677 0.008594 0Cu 2s -0.003363 0.006251 0.000562 -0.000808 0.001232 -0.003927 0Cu 3s -0.001433 -0.074393 -0.016346 0.031900 -0.020697 0.110142 0Cu 4s 0.030361 0.031594 0.015515 -0.029982 0.014646 -0.098792 0Cu 5s -0.516262 -0.419017 -0.132717 0.078815 -0.016546 0.215904 0Cu 6s 0.922740 -0.424624 -0.037628 -0.297785 0.012833 -0.681925 0Cu 1pz 0.018685 0.011882 -0.022194 0.033164 -0.036628 -0.022141 0Cu 1px -0.018251 -0.022949 -0.007792 0.015276 -0.031524 0.047527 0Cu 1py -0.000387 0.017656 0.013942 0.046542 0.036041 0.010826 0Cu 2pz -0.069566 -0.043002 0.081801 -0.119847 0.133238 0.080988 0Cu 2px 0.070022 0.084893 0.028985 -0.056449 0.115627 -0.177740 0Cu 2py 0.002714 -0.064067 -0.051063 -0.170326 -0.130696 -0.040684 0Cu 3pz 0.099433 0.049424 -0.106286 0.140318 -0.162081 -0.104261 0Cu 3px -0.122676 -0.113402 -0.039109 0.077469 -0.148270 0.256941 0Cu 3py -0.009625 0.073792 0.063238 0.216371 0.156657 0.060905 0Cu 1dz2 0.004945 0.000190 -0.051162 -0.009367 -0.000920 0.007265 0Cu 1dxz 0.021960 -0.014052 0.052660 0.013128 -0.014955 -0.009938 0Cu 1dyz -0.006057 0.034322 -0.058051 0.005425 -0.013004 0.005983 0Cu 1dx2y2 -0.040904 0.020917 0.013513 -0.000735 -0.010263 -0.002016 0Cu 1dxy 0.007908 -0.042404 -0.037274 0.011702 0.012478 -0.018692 0Cu 2dz2 0.008315 -0.010232 0.007030 0.009698 -0.008066 -0.005939 0Cu 2dxz 0.005747 -0.012684 -0.021306 -0.018339 0.009816 0.009664 0Cu 2dyz 0.007602 -0.009728 -0.011501 -0.003132 0.004111 -0.001653 0Cu 2dx2y2 -0.005909 0.017657 -0.007415 0.001657 0.014071 0.001504 0Cu 2dxy -0.024740 0.030989 0.004129 -0.012337 -0.017061 0.006508 0Cu 3dz2 -0.065157 0.057021 0.306970 -0.020806 0.060260 0.040355 0Cu 3dxz -0.163415 0.188622 -0.126358 0.074927 0.002765 0.028297 0Cu 3dyz 0.018765 -0.144513 0.624868 -0.021138 0.067008 -0.001389 0Cu 3dx2y2 0.243811 -0.262619 0.009613 -0.026404 -0.029789 -0.067560 0Cu 3dxy 0.113693 -0.037480 0.258176 0.007949 0.077095 0.022019 0Cu 4pz -0.288901 -0.052237 0.005857 -0.421383 0.344219 0.268461 0Cu 4px 0.582418 0.211596 0.018298 -0.158053 0.198506 -0.107550 0Cu 4py -0.493631 0.136842 0.048204 -0.385894 -0.402933 -0.031911 0Cu 4dz2 0.066094 0.065790 -1.187058 -0.189897 0.059751 -0.013427 0Cu 4dxz 0.163923 -0.139769 0.227285 0.306172 -0.112015 -0.334725 0Cu 4dyz -0.215554 0.559632 -3.239461 0.073997 -0.512964 -0.072840 0Cu 4dx2y2 -0.614625 0.606405 -0.280403 0.142036 -0.356590 0.214627 0Cu 4dxy -0.502585 0.445136 -1.210953 0.402472 0.205266 0.125416 0Cu 1f0 -0.001100 0.000129 -0.003805 -0.001195 -0.004445 -0.001876 0Cu 1f+1 -0.000130 -0.001370 0.002899 -0.002489 0.001509 0.002001 0Cu 1f-1 -0.001017 -0.002677 -0.003767 -0.008362 -0.002075 0.002044 0Cu 1f+2 0.001437 0.000010 -0.003975 0.006479 -0.006679 -0.000808 0Cu 1f-2 -0.000293 -0.003223 0.006592 -0.002795 -0.005673 0.000613 0Cu 1f+3 0.002012 -0.000828 0.000581 -0.000940 0.005026 0.003082 0Cu 1f-3 -0.001488 -0.000548 -0.004971 -0.001257 -0.003150 0.001226 1Cu 1s -0.000738 -0.006423 -0.001488 0.001871 -0.001712 0.008661 1Cu 2s 0.003565 0.006765 0.000684 -0.001205 0.000333 -0.004184 1Cu 3s -0.003975 -0.075844 -0.019043 0.023367 -0.022711 0.110616 1Cu 4s -0.024729 0.029135 0.017867 -0.019387 0.024021 -0.096956 1Cu 5s 0.466639 -0.377477 -0.118994 0.052575 -0.057660 0.206287 1Cu 6s -0.881881 -0.447662 -0.055788 -0.044949 0.275768 -0.702730 1Cu 1pz 0.017638 -0.010387 0.018705 0.036646 -0.039807 -0.009689 1Cu 1px -0.018287 0.021471 0.005104 -0.009828 -0.009849 -0.056537 1Cu 1py 0.001585 -0.017291 -0.013266 0.037596 0.040539 -0.014734 1Cu 2pz -0.065369 0.037465 -0.068866 -0.132421 0.144660 0.034249 1Cu 2px 0.069927 -0.079193 -0.019034 0.037161 0.034614 0.210071 1Cu 2py -0.004422 0.062723 0.048639 -0.136440 -0.147000 0.055162 1Cu 3pz 0.091180 -0.042151 0.088400 0.155891 -0.175691 -0.032267 1Cu 3px -0.120365 0.103553 0.025431 -0.055888 -0.031537 -0.293326 1Cu 3py -0.001547 -0.072293 -0.060643 0.164374 0.176677 -0.080519 1Cu 1dz2 -0.003811 -0.003333 -0.055120 0.009790 0.002826 0.004311 1Cu 1dxz -0.020646 -0.014966 0.053764 -0.012206 0.012876 0.000471 1Cu 1dyz 0.005469 0.033844 -0.054236 -0.003492 0.011984 0.014818 1Cu 1dx2y2 0.038592 0.021268 0.010831 0.001081 0.009168 0.003427 1Cu 1dxy -0.004650 -0.044145 -0.039165 -0.019016 -0.003334 -0.013740 1Cu 2dz2 -0.008011 -0.010112 0.006625 -0.009729 0.008320 0.002403 1Cu 2dxz -0.006543 -0.013809 -0.021413 0.018710 -0.008916 -0.002689 1Cu 2dyz -0.005223 -0.009707 -0.017914 0.001761 -0.001037 -0.002593 1Cu 2dx2y2 0.007432 0.019437 -0.007722 -0.002810 -0.012985 -0.003159 1Cu 2dxy 0.023967 0.031750 0.003565 0.014342 0.014056 0.006750 1Cu 3dz2 0.051692 0.077250 0.313961 0.036722 -0.089085 -0.012352 1Cu 3dxz 0.156560 0.196770 -0.124338 -0.059972 -0.017151 0.062338 1Cu 3dyz -0.037693 -0.123388 0.623554 0.029367 -0.097853 -0.070969 1Cu 3dx2y2 -0.234022 -0.270195 0.021564 -0.000041 0.055203 -0.066636 1Cu 3dxy -0.123395 -0.031408 0.258534 0.001823 -0.093429 -0.022539 1Cu 4pz -0.273310 0.036623 0.041663 -0.426245 0.339901 0.064610 1Cu 4px 0.555089 -0.181162 0.014872 -0.065420 0.110799 0.217608 1Cu 4py -0.475515 -0.150911 -0.073556 -0.329354 -0.373499 0.034181 1Cu 4dz2 -0.050997 0.014427 -1.268229 0.115418 0.058999 -0.058026 1Cu 4dxz -0.178382 -0.139144 0.244811 -0.379814 0.171196 -0.131946 1Cu 4dyz 0.267776 0.471789 -3.269435 -0.156738 0.698004 0.309852 1Cu 4dx2y2 0.618838 0.622434 -0.232167 -0.029298 0.232623 0.406387 1Cu 4dxy 0.515883 0.396189 -1.239240 -0.358491 -0.197184 0.262780 1Cu 1f0 -0.001324 -0.000098 0.003456 -0.000531 -0.005115 0.000237 1Cu 1f+1 -0.000008 0.001225 -0.002701 -0.003108 0.002120 0.000213 1Cu 1f-1 -0.001454 0.002287 0.003494 -0.008370 -0.002148 0.001089 1Cu 1f+2 0.001428 0.000319 0.003479 0.005567 -0.006117 -0.004768 1Cu 1f-2 -0.000160 0.002818 -0.006730 -0.003475 -0.004864 -0.001044 1Cu 1f+3 0.002059 0.000861 -0.000158 -0.001792 0.005739 -0.000166 1Cu 1f-3 -0.001695 0.000580 0.004695 -0.001820 -0.002960 -0.001852 2C 1s 0.002005 0.000771 0.012146 0.006887 -0.001520 0.002513 2C 2s 0.003944 -0.011341 0.035129 0.032813 -0.009267 0.010468 2C 3s 0.041566 0.077358 -0.438713 0.038762 0.025270 0.037473 2C 4s -0.591352 -0.071372 1.412276 -1.968212 0.264466 -0.707405 2C 5s 0.507147 2.467648 3.346066 -2.815917 0.653288 -0.616573 2C 1pz -0.049702 -0.093558 -0.133030 0.149123 -0.036148 0.098466 2C 1px 0.021322 0.006801 -0.057063 0.087539 -0.061945 0.080787 2C 1py 0.002027 -0.051822 -0.096479 -0.164864 0.018136 -0.072267 2C 2pz -0.393965 -0.090979 0.444569 -1.365952 0.192129 -0.588100 2C 2px -0.009793 -0.103036 0.235851 -0.378788 0.158864 -0.211635 2C 2py -0.339641 -0.019230 0.357126 -0.566881 0.108186 -0.154408 2C 3pz 0.099082 0.523506 0.782001 -0.538985 0.064554 -0.036738 2C 3px 0.191501 0.097719 0.044044 0.073546 -0.098462 0.042906 2C 3py -0.030408 0.377108 0.580231 -0.869821 0.199914 -0.151237 2C 1dz2 0.024819 0.032020 0.036440 -0.056749 0.013671 -0.035636 2C 1dxz 0.002275 -0.017619 0.025698 -0.030955 0.023543 -0.028895 2C 1dyz 0.000112 0.040513 0.039200 -0.010715 0.001679 0.011688 2C 1dx2y2 -0.007686 -0.002554 0.014655 -0.021627 -0.008272 -0.000346 2C 1dxy -0.044186 -0.024704 0.013076 -0.003741 0.012319 0.005675 2C 2dz2 -0.262824 -0.090167 0.000556 -0.331060 0.023516 -0.081425 2C 2dxz 0.016960 0.063981 0.080821 -0.269529 0.008777 -0.074086 2C 2dyz -0.105078 -0.077325 0.047050 -0.321113 0.067198 -0.121673 2C 2dx2y2 0.024358 -0.032081 -0.008770 0.187841 -0.026015 0.128037 2C 2dxy 0.110514 0.099459 0.050881 -0.015518 0.000923 -0.015443 2C 1f0 0.038033 0.039863 0.013149 -0.046898 -0.001639 -0.013517 2C 1f+1 -0.039136 -0.049267 -0.009542 0.077427 -0.010991 0.038248 2C 1f-1 -0.015741 0.024387 0.013687 -0.136644 0.038901 -0.064239 2C 1f+2 0.004999 0.005868 -0.005407 -0.044690 0.027631 -0.036311 2C 1f-2 0.020381 0.096425 0.020824 -0.142191 0.049892 -0.047914 2C 1f+3 -0.020105 -0.097860 0.005495 0.043148 -0.024359 0.010031 2C 1f-3 0.017938 0.080071 -0.001366 0.021232 -0.008422 0.036241 3C 1s -0.003455 0.005485 -0.012195 0.001649 -0.005785 0.004038 3C 2s -0.010723 0.002546 -0.037751 0.002079 -0.030077 0.016599 3C 3s 0.078714 -0.111306 0.424685 -0.006777 -0.064964 -0.020953 3C 4s 0.074746 0.568784 -1.190261 -0.100208 2.024082 -0.603884 3C 5s 0.749985 3.768041 -2.683629 0.229330 2.999916 -0.482268 3C 1pz -0.075369 -0.058917 0.084039 -0.010942 0.143971 -0.094316 3C 1px 0.108910 -0.113412 0.014082 -0.021526 0.068019 -0.030692 3C 1py -0.056400 0.142984 -0.130466 0.022481 0.184292 -0.121080 3C 2pz 0.397286 -0.012246 -0.280794 -0.106036 0.503012 -0.098777 3C 2px -0.096416 0.315257 0.009716 0.015528 0.322895 -0.148368 3C 2py -0.104128 -0.109747 0.396714 0.131430 -1.402734 0.600247 3C 3pz 0.135436 0.539587 -0.395898 0.072856 0.787181 -0.152534 3C 3px 0.327408 0.283125 -0.306356 0.001500 0.541298 -0.088837 3C 3py -0.007471 -0.844778 0.582222 -0.035440 -0.507529 -0.058002 3C 1dz2 0.039679 -0.037133 0.018494 -0.007230 -0.049151 0.026930 3C 1dxz -0.036004 0.021338 0.010809 0.016191 0.000838 -0.021300 3C 1dyz -0.033426 -0.028502 0.035565 0.001045 -0.009081 -0.023566 3C 1dx2y2 0.008750 -0.024511 0.041002 -0.012552 -0.047100 0.032840 3C 1dxy 0.032782 -0.045298 -0.001837 -0.013826 -0.019770 0.012521 3C 2dz2 -0.056295 0.012777 0.019673 0.045272 -0.006902 -0.099834 3C 2dxz 0.055654 -0.028995 -0.034238 -0.049787 0.130056 -0.040739 3C 2dyz -0.054321 0.021302 0.019936 -0.000369 -0.259182 0.123978 3C 2dx2y2 -0.050068 0.038589 0.008137 0.090558 -0.455431 0.164134 3C 2dxy -0.086837 -0.042978 -0.018687 0.019135 -0.175104 0.060058 3C 1f0 -0.023595 0.006205 0.012096 0.002794 -0.099480 0.057182 3C 1f+1 0.022126 0.103731 0.020551 0.014323 0.008441 0.030752 3C 1f-1 -0.005129 0.075009 0.008628 0.020904 0.075142 -0.040625 3C 1f+2 -0.010395 -0.095512 0.004768 -0.013259 -0.167135 0.070860 3C 1f-2 -0.011440 0.024640 -0.003972 0.008988 0.037468 -0.030981 3C 1f+3 -0.048962 0.045292 0.006568 0.013863 0.047786 -0.027312 3C 1f-3 -0.037284 0.056387 0.008242 0.016774 0.072072 -0.053588 4C 1s 0.014219 0.001925 -0.009890 0.007207 0.001202 -0.006866 4C 2s 0.046579 0.003971 -0.034569 0.030382 0.001334 -0.018206 4C 3s -0.202635 0.037297 -0.283952 -0.604528 -0.028515 0.058437 4C 4s -0.729444 -0.003423 3.655320 2.700038 0.173883 0.434658 4C 5s -1.217160 -2.076170 5.386489 1.630185 -0.800862 0.857963 4C 1pz 0.050696 0.217596 0.009744 -0.027107 0.015744 0.073440 4C 1px -0.135829 -0.074487 0.095153 -0.003107 0.054244 -0.026754 4C 1py -0.042389 0.075727 0.029803 0.069476 -0.021124 0.065170 4C 2pz -0.863421 -0.588397 1.292315 -0.440891 0.057550 -0.486054 4C 2px 0.470467 0.297293 0.311726 -0.320781 0.207649 0.033193 4C 2py -0.270303 -0.133664 0.946952 -0.597441 0.288160 -0.306301 4C 3pz 0.267740 0.677046 5.655116 -1.197096 -0.179326 -0.117845 4C 3px -0.465406 0.086345 1.188302 -0.345628 0.203027 0.033264 4C 3py -0.030672 0.383594 3.817756 -0.432766 -0.150875 0.139824 4C 1dz2 -0.001778 0.039823 0.060179 -0.092245 0.040160 -0.035333 4C 1dxz 0.002131 0.017088 0.015607 -0.046696 0.012365 -0.027406 4C 1dyz 0.004697 0.052171 0.064842 -0.104998 0.019412 -0.031010 4C 1dx2y2 0.026654 -0.011712 -0.051625 0.042527 -0.016241 0.007837 4C 1dxy 0.002202 0.014334 -0.009858 -0.002610 0.000080 -0.006314 4C 2dz2 0.140761 -0.201402 -0.302320 0.906541 -0.256506 0.182510 4C 2dxz 0.722874 0.168290 -0.257277 0.472208 -0.048152 0.089553 4C 2dyz 0.368408 0.017252 0.160049 1.176008 -0.192497 0.358047 4C 2dx2y2 -0.431178 0.067262 0.640980 -0.954962 0.165252 -0.252504 4C 2dxy -0.002845 0.050277 0.342856 -0.100132 0.095529 0.022971 4C 1f0 0.032655 0.028087 -0.016394 -0.049761 0.016538 -0.024359 4C 1f+1 0.017954 -0.009356 -0.037525 -0.030074 0.015510 -0.020280 4C 1f-1 0.009395 0.029154 -0.023634 0.001064 -0.006983 0.004827 4C 1f+2 -0.019146 -0.013623 0.048244 -0.029896 0.014596 -0.017807 4C 1f-2 0.006468 -0.006201 0.025177 -0.017464 0.002358 -0.007272 4C 1f+3 -0.012864 -0.009560 0.012210 0.014432 0.007303 0.002814 4C 1f-3 0.005624 0.006688 -0.056334 0.007708 -0.030475 -0.000763 5C 1s -0.011492 -0.002572 0.005917 0.000861 -0.007036 -0.008277 5C 2s -0.037481 -0.011958 0.021117 0.001915 -0.029946 -0.022415 5C 3s 0.264409 0.024020 0.432537 -0.053281 0.557446 0.074482 5C 4s -0.013908 0.924385 -3.938180 0.364058 -2.414123 0.555574 5C 5s 0.073190 -0.101729 -5.563152 -0.273006 -1.483896 1.588090 5C 1pz 0.120889 0.070476 -0.017574 -0.010577 -0.053102 0.070588 5C 1px -0.206034 0.190522 0.088834 0.037912 -0.046220 0.082807 5C 1py -0.088313 -0.168951 0.007402 -0.054428 -0.035296 -0.038522 5C 2pz -0.003684 0.021331 -0.833204 -0.005819 0.632975 -0.247915 5C 2px 0.236182 0.085655 -0.440945 0.112619 -0.003897 -0.410647 5C 2py -0.059600 0.021521 1.333910 0.191805 -0.634247 0.300807 5C 3pz 0.299502 1.663186 -3.178739 -0.075597 0.573061 0.558948 5C 3px -0.809567 1.248972 -1.957543 0.168129 0.300890 0.175499 5C 3py -0.368141 -2.814560 5.270423 0.045608 -1.511842 -0.503213 5C 1dz2 0.008883 -0.001545 -0.001439 0.000400 -0.024108 0.024240 5C 1dxz 0.018108 0.037590 -0.039508 -0.000083 0.051694 -0.012837 5C 1dyz 0.021837 -0.081597 0.033084 -0.010985 -0.084755 0.021793 5C 1dx2y2 0.011474 -0.062110 0.042288 -0.023700 -0.094955 0.046533 5C 1dxy -0.030936 -0.025659 0.043969 -0.001246 -0.083311 0.022530 5C 2dz2 0.009524 -0.140800 0.329269 0.022510 -0.178847 0.078462 5C 2dxz -0.170890 -0.113962 0.324252 0.127330 -0.825590 0.139413 5C 2dyz 0.137116 0.029550 0.393713 -0.060873 0.786715 -0.343645 5C 2dx2y2 0.450717 0.321666 -0.372713 -0.010933 0.992383 -0.273241 5C 2dxy 0.206191 -0.054856 -0.147175 -0.096412 1.017889 -0.275899 5C 1f0 -0.006393 -0.013354 0.015878 -0.010770 -0.006859 -0.002087 5C 1f+1 0.008304 -0.015248 0.033775 -0.026987 -0.002162 0.011327 5C 1f-1 -0.037921 0.041551 0.000171 0.016689 0.052400 -0.032602 5C 1f+2 -0.017512 -0.010813 0.004249 0.010879 -0.002362 -0.009544 5C 1f-2 0.022598 -0.020912 -0.063030 -0.000453 0.030292 -0.010811 5C 1f+3 -0.013343 0.010973 0.057560 -0.000904 0.019172 -0.016205 5C 1f-3 0.005066 0.028453 -0.020247 -0.004980 -0.024844 0.024815 6C 1s 0.011806 -0.002539 0.006493 -0.003323 0.009484 -0.003850 6C 2s 0.038248 -0.011857 0.023329 -0.007220 0.035649 -0.006671 6C 3s -0.278879 0.002339 0.374810 0.034541 -0.577509 -0.178569 6C 4s 0.084391 1.079380 -3.645919 0.015665 2.267741 1.591238 6C 5s -0.103509 -0.056995 -5.430481 0.871848 1.131679 1.845463 6C 1pz 0.118318 -0.074225 0.015745 -0.044872 -0.025106 -0.071468 6C 1px -0.196698 -0.194795 -0.091523 -0.003502 -0.000438 -0.107532 6C 1py -0.085895 0.169660 -0.010732 -0.036812 -0.051707 0.041147 6C 2pz -0.023130 -0.054307 0.824728 0.199851 0.428334 0.440271 6C 2px 0.219268 0.007250 0.503629 0.283253 -0.139884 0.228574 6C 2py -0.033058 0.014681 -1.323953 -0.070315 -0.368383 -0.545728 6C 3pz 0.234916 -1.703049 3.210392 -0.136245 0.512415 -0.275281 6C 3px -0.855916 -1.244396 1.993380 0.170358 0.234683 -0.209308 6C 3py -0.255619 2.848799 -5.373266 -0.081865 -1.221632 -0.048572 6C 1dz2 -0.008152 -0.000928 0.000694 0.012218 0.013100 0.029449 6C 1dxz -0.017323 0.037749 -0.043594 -0.013172 -0.040422 -0.029226 6C 1dyz -0.023902 -0.079844 0.038947 0.029884 0.069064 0.041928 6C 1dx2y2 -0.014191 -0.060442 0.047492 0.052795 0.070068 0.060174 6C 1dxy 0.027212 -0.028397 0.045456 0.020364 0.064866 0.051065 6C 2dz2 -0.010520 -0.129460 0.343995 0.038137 0.125455 0.126258 6C 2dxz 0.157906 -0.119219 0.369816 0.047896 0.663193 0.478608 6C 2dyz -0.134804 -0.017952 0.304804 -0.165515 -0.628076 -0.599019 6C 2dx2y2 -0.433331 0.286673 -0.460294 -0.225565 -0.801160 -0.579988 6C 2dxy -0.193383 -0.010497 -0.141898 -0.119789 -0.816298 -0.666188 6C 1f0 -0.005648 0.015009 -0.014799 -0.009546 -0.006034 0.004078 6C 1f+1 0.008182 0.013247 -0.034106 -0.030308 0.000564 0.003639 6C 1f-1 -0.036976 -0.038618 0.003291 0.034731 0.038922 0.037072 6C 1f+2 -0.015524 0.011364 -0.005700 0.012756 -0.004798 0.001079 6C 1f-2 0.020303 0.018090 0.060743 0.008661 0.018371 0.021719 6C 1f+3 -0.012178 -0.010867 -0.057229 0.004933 0.014974 0.021935 6C 1f-3 0.006260 -0.030160 0.017008 -0.017271 -0.014556 -0.028337 7C 1s -0.015100 0.001712 -0.010194 -0.009613 0.001273 -0.002902 7C 2s -0.049740 0.003352 -0.035102 -0.035473 0.004508 -0.002184 7C 3s 0.250522 0.034390 -0.305867 0.547337 0.083954 -0.182729 7C 4s 0.574726 0.022631 3.809826 -2.083870 -0.823289 1.322631 7C 5s 1.133985 -2.070300 5.534053 -0.821001 -0.060372 1.587219 7C 1pz 0.051504 -0.206128 0.003530 -0.051178 0.040832 -0.044837 7C 1px -0.144011 0.056674 -0.105206 0.004036 0.045542 0.049234 7C 1py -0.046928 -0.076856 -0.035800 0.029518 0.014267 -0.088763 7C 2pz -0.876701 0.557506 -1.326073 -0.214676 -0.092286 0.605461 7C 2px 0.495892 -0.339444 -0.312981 -0.299147 0.213073 0.270715 7C 2py -0.264804 0.102443 -0.936705 -0.401354 0.160986 0.642296 7C 3pz 0.366657 -0.695713 -5.602089 -1.223980 0.074094 0.664376 7C 3px -0.461910 -0.147806 -1.221188 -0.340161 0.249105 0.230676 7C 3py 0.030857 -0.404006 -3.816635 -0.592355 0.140432 0.107229 7C 1dz2 0.003354 0.042448 0.056845 0.064323 -0.020142 -0.084545 7C 1dxz -0.001565 0.012909 0.008712 0.029265 0.002507 -0.045584 7C 1dyz -0.004537 0.052474 0.058845 0.080726 -0.001358 -0.079064 7C 1dx2y2 -0.028450 -0.012487 -0.051200 -0.034188 0.012231 0.031489 7C 1dxy -0.003538 0.012419 -0.011148 -0.001398 0.002283 -0.004271 7C 2dz2 -0.151782 -0.245852 -0.307949 -0.722016 0.120215 0.673853 7C 2dxz -0.761998 0.174294 -0.216441 -0.362937 -0.033150 0.241062 7C 2dyz -0.418110 -0.006509 0.201982 -0.862613 -0.081237 0.851450 7C 2dx2y2 0.432191 0.115116 0.650591 0.743077 -0.018795 -0.699037 7C 2dxy -0.003503 0.071984 0.349058 0.116376 -0.111334 -0.097215 7C 1f0 0.034539 -0.027413 0.019517 -0.032399 0.000366 0.046755 7C 1f+1 0.016778 0.007961 0.040903 -0.015268 0.001022 0.034371 7C 1f-1 0.008818 -0.025747 0.026766 -0.000125 -0.006497 -0.009206 7C 1f+2 -0.017751 0.014846 -0.043494 -0.018290 0.006246 0.031839 7C 1f-2 0.004441 0.003601 -0.025244 -0.013722 -0.000372 0.016078 7C 1f+3 -0.013087 0.010030 -0.011229 0.013025 0.010456 -0.007314 7C 1f-3 0.004822 -0.003837 0.057462 0.007734 -0.031047 -0.017801 8C 1s 0.003527 0.005821 -0.011627 0.000385 0.004441 0.006482 8C 2s 0.010547 0.003661 -0.035241 0.006977 0.023616 0.026565 8C 3s -0.082249 -0.115921 0.423703 0.019942 0.044851 -0.006907 8C 4s -0.043254 0.545354 -1.312432 -0.421140 -1.574485 -1.259568 8C 5s -0.576312 3.781252 -2.904742 -0.815285 -2.387157 -1.328129 8C 1pz -0.071164 0.068970 -0.068920 0.041467 0.105169 0.136592 8C 1px 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-0.000595 -0.008817 33O 1f-3 -0.000143 -0.000343 0.000903 -0.000486 0.000478 0.002252 34O 1s -0.006395 -0.005227 0.000349 0.000676 -0.002964 -0.003300 34O 2s -0.016601 -0.012729 0.001080 0.001248 -0.009369 -0.010110 34O 3s 0.020003 0.011584 -0.023040 -0.005882 0.033339 0.030856 34O 4s 0.443354 0.388677 -0.115681 0.057282 0.277449 0.302924 34O 5s -0.522378 -2.153238 3.860869 0.153172 -0.625426 -0.704969 34O 1pz 0.100220 0.016238 -0.024696 -0.027836 0.096947 0.055286 34O 1px -0.044589 -0.082961 0.020582 -0.032545 -0.064340 -0.112523 34O 1py -0.067229 -0.016142 0.057283 -0.000407 -0.125870 -0.065154 34O 2pz -0.096006 -0.048063 0.050120 0.058056 -0.043635 -0.014675 34O 2px 0.184388 0.031331 0.280253 0.096064 0.108712 0.191337 34O 2py 0.022452 0.059364 -0.170604 -0.019840 0.034848 -0.023217 34O 3pz 0.247411 0.346091 -0.608747 -0.069344 0.523600 0.379136 34O 3px -0.197336 -0.926671 2.207591 0.112574 -0.648079 -0.630170 34O 3py -0.432238 -0.269163 0.266141 -0.184585 -0.547626 -0.355780 34O 1dz2 0.004659 0.004639 0.000204 0.002271 -0.003053 -0.000457 34O 1dxz -0.001223 -0.002622 0.000054 0.003968 0.002610 0.002221 34O 1dyz 0.006150 0.004911 0.002011 -0.004549 -0.000260 0.001609 34O 1dx2y2 -0.000774 -0.001068 0.000387 0.002615 -0.000894 -0.004995 34O 1dxy 0.003981 0.008653 0.002031 -0.003836 -0.006686 -0.003344 34O 2dz2 0.117423 0.193662 -0.188636 -0.006975 -0.011487 0.039564 34O 2dxz 0.067273 0.001719 -0.063400 0.025545 0.291433 0.238066 34O 2dyz 0.175793 0.126121 -0.072546 -0.009728 0.107368 0.131428 34O 2dx2y2 -0.023030 -0.182862 0.255075 0.000883 -0.190279 -0.257627 34O 2dxy -0.097393 0.180853 -0.045340 -0.106069 -0.348597 -0.212346 34O 1f0 -0.002592 0.001797 -0.002393 0.000365 -0.006386 -0.001759 34O 1f+1 -0.009187 -0.007134 -0.006427 0.004776 0.006751 0.003482 34O 1f-1 0.001625 -0.001344 0.004668 -0.000773 0.001275 0.002054 34O 1f+2 0.000858 -0.007114 0.004742 -0.000554 0.001899 0.001521 34O 1f-2 -0.000677 0.002058 -0.004438 -0.003311 -0.005409 -0.004900 34O 1f+3 -0.001884 -0.007727 -0.003250 -0.000177 0.008677 -0.000057 34O 1f-3 0.004240 0.002246 0.012161 0.005497 0.004384 0.007628 35O 1s 0.002490 0.000440 -0.003107 0.004109 0.000436 -0.002445 35O 2s 0.009012 0.001738 -0.007609 0.012450 0.000798 -0.008104 35O 3s -0.065432 -0.010378 0.029851 -0.032133 -0.003022 0.019389 35O 4s 0.202142 -0.012869 0.269635 -0.369376 -0.041894 0.326217 35O 5s -0.775174 -0.411865 -4.726111 0.088530 0.676711 0.023469 35O 1pz -0.066745 0.005350 0.070164 -0.115860 -0.008695 0.039576 35O 1px -0.046786 0.032318 -0.092796 0.094603 0.025710 -0.091900 35O 1py 0.000149 -0.055672 -0.032858 -0.062541 -0.014939 0.015353 35O 2pz 0.014036 -0.032151 -0.148997 0.017885 0.010079 0.052782 35O 2px 0.083545 -0.083704 -0.213885 -0.226932 0.028875 0.241371 35O 2py 0.002940 0.003885 -0.142991 -0.048963 0.074168 0.108786 35O 3pz -0.561940 0.054985 0.600769 -0.549089 0.054090 0.280070 35O 3px -0.415711 -0.156597 -2.614730 0.254811 0.598770 -0.168455 35O 3py -0.361192 0.000399 -0.695211 -0.307136 0.041361 0.213642 35O 1dz2 0.001841 -0.000697 0.001634 -0.001931 -0.005142 0.003187 35O 1dxz -0.000785 0.004419 -0.005384 -0.004699 -0.002196 0.007233 35O 1dyz -0.000388 -0.000660 -0.004088 -0.002569 0.005242 0.004460 35O 1dx2y2 -0.004534 -0.000686 0.000467 0.000476 -0.002606 -0.003487 35O 1dxy -0.005114 0.000549 -0.008267 -0.002598 0.002133 0.003357 35O 2dz2 0.055049 0.004688 0.255248 -0.034634 -0.100889 0.042525 35O 2dxz -0.269843 0.014819 0.005173 -0.383841 0.006098 0.314116 35O 2dyz -0.121156 -0.076132 -0.125974 -0.066174 0.102319 0.019843 35O 2dx2y2 -0.102956 0.040133 -0.322749 0.193919 0.087115 -0.195522 35O 2dxy -0.204895 -0.040628 -0.423139 -0.145611 0.074029 0.143156 35O 1f0 -0.002853 0.001560 0.002705 0.002531 -0.002118 -0.005143 35O 1f+1 -0.004833 -0.000764 -0.004456 -0.003467 -0.000987 0.002230 35O 1f-1 -0.003139 0.002015 0.003501 -0.003474 0.000025 -0.001192 35O 1f+2 0.003821 -0.001907 -0.000192 0.001035 -0.002655 -0.001749 35O 1f-2 0.002087 -0.000977 -0.005514 -0.006748 0.000530 0.008785 35O 1f+3 -0.003180 -0.002870 -0.002565 -0.003890 -0.000087 0.001409 35O 1f-3 -0.007992 0.000617 0.002875 -0.004349 0.001903 0.005961 396 397 398 399 400 401 2.32808 2.34246 2.36127 2.36660 2.37324 2.38433 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000160 0.000029 0.000254 -0.001343 -0.000223 0.009434 0Cu 2s -0.000077 0.000001 0.000161 0.000331 0.000109 -0.006259 0Cu 3s 0.002052 0.000386 0.003747 -0.017735 -0.002861 0.117887 0Cu 4s -0.001309 -0.000891 -0.003876 0.015648 0.001827 -0.069393 0Cu 5s -0.005748 -0.011144 0.034748 -0.038659 0.008263 -0.524951 0Cu 6s -0.003859 0.003748 -0.106969 0.126024 0.067600 -0.358794 0Cu 1pz 0.021454 -0.003935 0.000687 -0.000477 -0.016126 -0.020309 0Cu 1px 0.001362 -0.001637 0.002773 0.002748 -0.002869 0.054591 0Cu 1py 0.011075 0.003343 -0.008476 -0.003107 -0.005998 0.003030 0Cu 2pz -0.082691 0.013993 -0.005052 -0.001878 0.057342 0.075422 0Cu 2px -0.006135 0.005969 -0.012365 -0.010571 0.009943 -0.202965 0Cu 2py -0.040437 -0.012400 0.037052 0.007777 0.021680 -0.012112 0Cu 3pz 0.140368 -0.013680 0.030609 0.037013 -0.052232 -0.102592 0Cu 3px 0.017769 -0.007325 0.037493 0.016806 -0.006765 0.279356 0Cu 3py 0.049968 0.016384 -0.102504 0.024975 -0.023828 0.025387 0Cu 1dz2 0.003685 -0.011417 -0.027896 -0.029316 0.026716 0.010868 0Cu 1dxz 0.001593 0.021526 -0.006521 -0.006412 0.024625 0.002778 0Cu 1dyz -0.010738 -0.001603 0.049711 0.050224 -0.037638 0.004588 0Cu 1dx2y2 0.000253 0.008091 -0.006504 -0.026234 0.026334 -0.014891 0Cu 1dxy 0.004187 0.001754 -0.005993 0.016727 -0.000831 -0.011638 0Cu 2dz2 0.002127 0.003127 0.023234 0.027550 -0.020042 -0.004452 0Cu 2dxz -0.003388 -0.008324 -0.003263 0.002980 -0.011856 -0.000457 0Cu 2dyz 0.016324 -0.007697 0.006065 0.014752 -0.012760 0.001773 0Cu 2dx2y2 0.002505 -0.004614 0.008293 0.013313 -0.015446 0.002780 0Cu 2dxy 0.001725 -0.003654 0.017786 0.001923 -0.014806 0.003777 0Cu 3dz2 -0.026288 -0.019525 -0.047244 -0.076683 0.038365 -0.024934 0Cu 3dxz 0.018978 -0.042150 0.052584 -0.003220 -0.058135 -0.016191 0Cu 3dyz -0.026708 -0.089135 -0.367405 -0.429929 0.320569 -0.018208 0Cu 3dx2y2 -0.011160 -0.026513 -0.052795 0.029832 -0.016291 0.061641 0Cu 3dxy -0.021721 -0.043643 -0.107869 -0.144607 0.121137 0.036531 0Cu 4pz -0.057497 -0.043575 -0.215610 -0.313062 -0.299211 0.018220 0Cu 4px 0.002742 0.004093 -0.241246 0.027403 -0.064458 -0.084728 0Cu 4py -0.060641 0.014070 0.449510 -0.306260 -0.070113 -0.062258 0Cu 4dz2 -0.017650 0.253078 -0.011288 0.005676 -0.026259 -0.187561 0Cu 4dxz 0.091222 -0.029976 -0.157501 -0.189037 -0.095692 -0.163607 0Cu 4dyz 0.143962 0.735303 -0.024262 0.199046 -0.762942 -0.159146 0Cu 4dx2y2 0.005520 0.124908 -0.078903 -0.156460 0.002534 0.173042 0Cu 4dxy 0.135143 0.270989 0.276186 -0.284523 -0.346056 -0.032154 0Cu 1f0 -0.000714 0.001516 -0.004439 0.002792 -0.002151 0.000541 0Cu 1f+1 0.002151 -0.002580 -0.000203 0.001373 0.002109 0.000949 0Cu 1f-1 0.001633 0.003655 -0.002113 0.010634 0.003179 0.001231 0Cu 1f+2 -0.004031 0.001361 -0.004876 -0.003543 -0.005966 0.000215 0Cu 1f-2 -0.001047 -0.006149 -0.009666 0.001241 0.001895 0.002147 0Cu 1f+3 0.002570 0.000940 0.005942 0.000628 0.002358 -0.000199 0Cu 1f-3 -0.000726 0.003488 -0.002310 0.003930 -0.001048 0.000137 1Cu 1s -0.000361 -0.000046 -0.000286 0.001252 0.000393 0.009137 1Cu 2s 0.000218 0.000063 -0.000117 -0.000301 -0.000239 -0.006304 1Cu 3s -0.004542 -0.000521 -0.004108 0.016544 0.004950 0.113759 1Cu 4s 0.002788 -0.000313 0.003972 -0.014586 -0.002976 -0.064838 1Cu 5s 0.014948 -0.010503 -0.034657 0.038719 -0.019225 -0.525196 1Cu 6s 0.010380 0.006713 0.107054 -0.121510 -0.067642 -0.372632 1Cu 1pz 0.021735 0.004671 0.000451 0.003138 -0.013322 0.020852 1Cu 1px 0.002582 0.001629 0.002842 0.003852 -0.002456 -0.053718 1Cu 1py 0.009272 -0.003161 -0.009247 -0.003348 -0.005334 -0.003328 1Cu 2pz -0.083436 -0.016616 -0.004204 -0.015161 0.046876 -0.077408 1Cu 2px -0.010628 -0.005894 -0.012595 -0.014633 0.008407 0.199517 1Cu 2py -0.033626 0.011637 0.039748 0.008727 0.019281 0.013317 1Cu 3pz 0.138737 0.016396 0.029612 0.053420 -0.038108 0.105212 1Cu 3px 0.023543 0.006837 0.037455 0.021945 -0.004811 -0.273218 1Cu 3py 0.039991 -0.014680 -0.104375 0.022965 -0.021237 -0.027702 1Cu 1dz2 -0.004333 -0.012048 0.026748 0.028465 -0.024518 0.012063 1Cu 1dxz -0.001583 0.021395 0.007494 0.007037 -0.026861 0.002552 1Cu 1dyz 0.009567 -0.003134 -0.050661 -0.050874 0.037995 0.000973 1Cu 1dx2y2 -0.000793 0.008058 0.006495 0.026606 -0.026416 -0.011748 1Cu 1dxy -0.003475 0.000928 0.005356 -0.018145 0.000184 -0.011919 1Cu 2dz2 -0.001684 0.002163 -0.023620 -0.027378 0.019522 -0.006238 1Cu 2dxz 0.003234 -0.007804 0.002893 -0.003481 0.012126 -0.000627 1Cu 2dyz -0.015833 -0.009195 -0.008777 -0.018008 0.015385 0.000424 1Cu 2dx2y2 -0.002366 -0.004628 -0.008419 -0.013450 0.015118 0.001339 1Cu 2dxy -0.001929 -0.004104 -0.018147 -0.002546 0.015709 0.002745 1Cu 3dz2 0.027097 -0.009652 0.054196 0.076504 -0.043494 -0.015043 1Cu 3dxz -0.018000 -0.043591 -0.054621 0.003923 0.064544 -0.012359 1Cu 3dyz 0.033127 -0.067460 0.379062 0.437165 -0.329014 0.013137 1Cu 3dx2y2 0.014239 -0.025013 0.052258 -0.030837 0.018245 0.053353 1Cu 3dxy 0.021100 -0.034493 0.110983 0.148038 -0.122016 0.045238 1Cu 4pz -0.029286 0.042666 -0.219458 -0.302617 -0.305906 -0.015145 1Cu 4px 0.006127 -0.002679 -0.238661 0.031423 -0.064723 0.079037 1Cu 4py -0.052972 -0.014363 0.436292 -0.310617 -0.073468 0.064597 1Cu 4dz2 0.006678 0.236643 -0.009835 -0.013721 0.027674 -0.191936 1Cu 4dxz -0.074220 -0.028449 0.158279 0.194772 0.079055 -0.170302 1Cu 4dyz -0.173124 0.671911 -0.036852 -0.211170 0.783264 -0.184531 1Cu 4dx2y2 -0.010249 0.126691 0.071681 0.162342 0.002209 0.195188 1Cu 4dxy -0.154670 0.250195 -0.300869 0.269368 0.345057 -0.033827 1Cu 1f0 -0.000577 -0.001336 -0.004132 0.002721 -0.002142 -0.000417 1Cu 1f+1 0.002057 0.002436 -0.000159 0.001334 0.001924 -0.000956 1Cu 1f-1 0.001511 -0.003542 -0.001784 0.009814 0.002746 -0.001063 1Cu 1f+2 -0.003693 -0.001112 -0.004670 -0.003153 -0.005562 -0.000152 1Cu 1f-2 -0.001024 0.005940 -0.009288 0.001328 0.001645 -0.002282 1Cu 1f+3 0.002408 -0.001019 0.005766 0.000456 0.002199 0.000255 1Cu 1f-3 -0.000627 -0.003247 -0.002177 0.003768 -0.001006 -0.000070 2C 1s -0.003185 -0.003064 0.000750 -0.001602 0.000679 -0.000859 2C 2s -0.003394 -0.012764 0.001695 -0.001639 0.003092 -0.001580 2C 3s 0.139189 0.073173 -0.026726 0.014806 -0.064101 0.187720 2C 4s -0.574558 0.179916 0.041470 0.204899 0.329278 -1.078204 2C 5s -1.028321 0.276304 0.025765 -0.349178 -0.272133 0.117455 2C 1pz 0.138900 -0.046755 -0.016917 0.099640 0.041586 0.037380 2C 1px 0.109420 -0.077108 -0.016086 0.050398 -0.003156 0.037582 2C 1py -0.015512 0.135786 -0.016612 -0.018009 -0.070224 0.096833 2C 2pz -0.275076 0.123261 0.136786 0.205724 0.221869 -0.744394 2C 2px -0.014906 0.050778 -0.148375 -0.164581 0.162112 -0.257777 2C 2py 0.068663 0.042783 -0.177595 0.060723 -0.040553 -0.134053 2C 3pz -0.268896 0.038631 0.016991 0.026558 0.048447 -0.032620 2C 3px 0.002953 -0.094010 -0.028404 0.056610 -0.044669 0.003383 2C 3py -0.190894 0.219699 -0.039558 -0.059761 -0.131911 0.118825 2C 1dz2 -0.064431 0.024135 0.051868 -0.010809 -0.015629 -0.033341 2C 1dxz -0.030331 0.025111 -0.025353 -0.086816 0.016525 -0.003042 2C 1dyz -0.007458 -0.017896 -0.002112 0.025674 0.001194 -0.020733 2C 1dx2y2 0.020292 -0.001061 0.020117 0.025526 -0.003606 -0.009975 2C 1dxy 0.017443 -0.009329 -0.056168 -0.062563 0.060090 -0.017539 2C 2dz2 0.067948 -0.075897 -0.097050 0.148602 0.314033 -0.316415 2C 2dxz 0.069868 0.063839 0.004436 0.241565 -0.216630 0.054842 2C 2dyz -0.005970 0.061181 -0.034929 -0.117664 0.010505 -0.070872 2C 2dx2y2 0.217571 -0.358707 -0.074827 0.140924 0.425522 -0.410174 2C 2dxy -0.047087 -0.132105 0.317980 0.449819 0.020552 -0.351815 2C 1f0 -0.005330 0.004496 0.031032 0.041455 -0.035531 -0.017842 2C 1f+1 0.045106 -0.071028 -0.012812 0.027148 0.116247 -0.087784 2C 1f-1 -0.068367 0.055994 0.003782 -0.030707 -0.017807 -0.015045 2C 1f+2 -0.053574 0.066455 -0.008621 -0.080538 -0.027391 0.034552 2C 1f-2 -0.064988 0.059341 -0.021832 -0.081032 -0.024846 0.011939 2C 1f+3 0.066738 -0.010590 -0.016936 0.012170 -0.020401 0.035185 2C 1f-3 0.010193 -0.060751 0.007862 0.047362 0.049536 -0.052833 3C 1s -0.003420 0.003146 -0.002698 -0.000333 0.001049 0.000230 3C 2s -0.008027 0.013224 -0.002325 -0.001552 0.003342 0.000871 3C 3s 0.077999 -0.070406 0.065311 0.011280 -0.038845 0.162852 3C 4s 0.020662 -0.219337 -0.012141 -0.003978 0.125880 -1.057635 3C 5s -0.512298 -0.298106 -1.029730 0.099929 0.279057 0.038765 3C 1pz 0.038557 -0.132843 -0.032668 0.038535 -0.057706 0.077762 3C 1px -0.025706 -0.057310 0.013635 0.034170 0.031496 0.000414 3C 1py -0.083248 -0.075846 -0.177697 0.034387 -0.012080 -0.042145 3C 2pz 0.168782 -0.049617 -0.011225 0.070048 0.103379 -0.321721 3C 2px -0.022729 -0.020980 0.151012 0.259891 -0.036623 -0.176662 3C 2py -0.090618 0.164220 -0.031292 0.129524 -0.043310 0.668927 3C 3pz 0.012633 -0.200200 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0.001387 0.007895 3C 1f+2 0.015266 0.071541 0.113352 -0.006584 -0.000243 -0.003382 3C 1f-2 -0.005484 -0.057345 -0.088226 0.014023 -0.026625 0.060572 3C 1f+3 0.017357 0.014044 0.049685 0.013250 -0.056777 -0.016532 3C 1f-3 -0.019406 -0.064816 -0.065763 0.075495 -0.051521 0.050993 4C 1s -0.006327 -0.007304 0.000453 -0.003100 0.002799 -0.007877 4C 2s -0.015742 -0.024713 0.000416 -0.005972 0.009437 -0.021281 4C 3s -0.089182 0.453633 -0.015874 0.166383 0.060011 -0.104675 4C 4s 1.042437 -1.908639 0.171219 -1.193152 -0.920700 1.477854 4C 5s 1.102648 -1.312939 0.099560 0.066529 -0.126933 0.935024 4C 1pz -0.029372 0.073976 0.013325 -0.078241 -0.077519 0.112706 4C 1px -0.064275 0.096532 0.025642 -0.052428 -0.004070 -0.022088 4C 1py -0.022852 0.045701 0.000268 -0.056466 -0.053304 0.100023 4C 2pz -0.006147 -0.388628 0.155452 0.079771 -0.114138 -0.333255 4C 2px 0.356925 -0.251343 -0.422617 -0.307775 0.383539 -0.060352 4C 2py 0.150201 -0.371055 -0.046559 0.015559 0.243061 -0.471088 4C 3pz -0.618601 -0.348598 -0.008135 0.089004 -0.177528 0.306014 4C 3px -0.068093 0.007825 0.013238 -0.144070 0.290054 -0.010655 4C 3py -0.284254 -0.350203 0.095431 0.022118 0.051751 0.285561 4C 1dz2 -0.050330 0.036409 -0.008581 -0.042262 -0.030549 0.011893 4C 1dxz -0.048589 0.024543 0.011427 -0.012366 -0.021348 0.018953 4C 1dyz -0.043663 -0.012728 0.004129 0.013730 0.045218 -0.096454 4C 1dx2y2 0.009361 -0.001128 -0.016214 0.004496 -0.015383 0.040122 4C 1dxy -0.031291 -0.005820 0.016399 0.022771 0.005896 -0.022545 4C 2dz2 -0.106158 -0.213452 0.008739 -0.167599 0.196422 0.017420 4C 2dxz -0.017419 -0.120682 0.065506 0.132626 -0.028336 -0.138801 4C 2dyz 0.036850 -0.248663 0.111696 -0.110166 -0.289364 0.465764 4C 2dx2y2 0.142049 0.057056 0.087950 0.343607 -0.057160 -0.195594 4C 2dxy 0.193426 -0.104748 -0.230273 -0.195423 0.151796 0.052654 4C 1f0 -0.031214 -0.001246 0.038991 0.022814 0.029979 -0.072920 4C 1f+1 -0.006639 -0.006690 0.001812 -0.008346 0.043100 -0.064452 4C 1f-1 -0.022876 0.016241 0.010323 -0.003457 -0.017006 0.018108 4C 1f+2 -0.009684 -0.000061 0.010253 -0.013108 0.018654 -0.016107 4C 1f-2 0.002651 0.015987 -0.037622 -0.027119 0.003256 -0.002392 4C 1f+3 0.007854 0.003370 0.003380 -0.019451 -0.002247 0.024053 4C 1f-3 -0.006934 -0.012586 -0.024415 0.021934 0.000691 -0.012910 5C 1s -0.005219 0.006926 -0.005304 -0.001183 0.001157 -0.007755 5C 2s -0.014765 0.023642 -0.011029 -0.003888 0.004347 -0.021748 5C 3s 0.025906 -0.460836 0.130706 -0.024101 0.027212 0.083113 5C 4s 0.244529 2.002120 -0.909070 0.312049 -0.306123 0.424186 5C 5s 0.510014 1.366723 0.471371 -0.030880 -0.138064 0.121463 5C 1pz -0.030691 -0.035358 -0.072259 0.029595 -0.000153 0.103011 5C 1px 0.024306 0.015908 -0.000577 -0.011761 -0.025657 0.070030 5C 1py 0.055331 0.103404 0.122924 -0.017615 0.014711 -0.131551 5C 2pz 0.263026 0.293622 0.044943 -0.190657 0.176900 -0.615576 5C 2px -0.239932 0.172474 0.231919 0.442335 -0.411202 -0.243855 5C 2py -0.303158 -0.434693 0.032453 -0.024440 -0.033067 0.706594 5C 3pz -0.197689 0.315066 -0.139149 -0.031748 0.255129 0.054436 5C 3px -0.228912 0.245684 0.008049 -0.015622 -0.218163 -0.003530 5C 3py 0.344573 -0.321554 0.382742 -0.120976 -0.380571 0.045182 5C 1dz2 -0.009763 0.020110 0.038203 -0.017449 0.003144 0.002533 5C 1dxz 0.009759 -0.005729 -0.021103 -0.024290 0.004651 -0.017425 5C 1dyz 0.027967 -0.014677 -0.012468 0.011860 -0.024105 0.069380 5C 1dx2y2 0.028143 0.037799 0.052865 -0.035989 0.014413 0.008108 5C 1dxy -0.009407 0.008454 0.030539 0.013462 0.002134 0.027552 5C 2dz2 -0.050315 -0.098357 -0.223832 -0.097438 0.088054 0.113611 5C 2dxz -0.288177 0.077293 -0.024936 0.245629 -0.223659 0.293376 5C 2dyz 0.036966 -0.256205 0.107849 -0.084304 0.078210 -0.267422 5C 2dx2y2 0.238086 -0.210780 0.090195 0.147930 -0.065755 -0.120027 5C 2dxy 0.277187 -0.157446 0.306874 0.180873 -0.162826 -0.261139 5C 1f0 0.006487 0.018410 0.011981 -0.001286 0.013804 -0.023176 5C 1f+1 0.012964 0.005829 0.006811 0.014493 0.023623 -0.013011 5C 1f-1 -0.016944 -0.001411 0.009965 -0.013356 0.001786 -0.018530 5C 1f+2 -0.001241 0.016793 0.030755 0.005803 -0.009997 -0.026152 5C 1f-2 0.019671 -0.002922 -0.013765 -0.026915 -0.002908 -0.001566 5C 1f+3 -0.014898 -0.000739 0.011923 0.010611 0.003384 -0.021338 5C 1f-3 0.003627 -0.001817 0.012189 0.062323 -0.011987 0.038033 6C 1s 0.005461 0.006829 0.005390 0.001441 -0.001244 -0.007433 6C 2s 0.015507 0.023338 0.011426 0.004899 -0.004700 -0.020815 6C 3s -0.023913 -0.460008 -0.129094 0.002680 -0.016104 0.080750 6C 4s -0.291822 2.009299 0.861635 -0.250885 0.271600 0.412278 6C 5s -0.597659 1.366032 -0.535937 0.048734 0.129945 0.093331 6C 1pz -0.032329 0.034524 -0.069142 0.034011 -0.003602 -0.102628 6C 1px 0.032047 -0.014038 -0.001032 -0.007611 -0.025922 -0.071513 6C 1py 0.056034 -0.103180 0.118331 -0.026426 0.021222 0.130907 6C 2pz 0.276371 -0.315175 0.044444 -0.202869 0.196653 0.602728 6C 2px -0.266890 -0.121159 0.236458 0.401524 -0.409768 0.279175 6C 2py -0.316059 0.450754 0.032025 0.013494 -0.074548 -0.701842 6C 3pz -0.176105 -0.332943 -0.067521 0.014234 0.224045 -0.066082 6C 3px -0.216278 -0.227584 0.050968 0.013862 -0.235521 -0.019884 6C 3py 0.312530 0.340725 0.262907 -0.196039 -0.331448 -0.022564 6C 1dz2 0.008974 0.020247 -0.038778 0.013794 0.000823 0.002397 6C 1dxz -0.010590 -0.005304 0.020123 0.021541 -0.002242 -0.017168 6C 1dyz -0.027779 -0.014756 0.013824 -0.008887 0.021685 0.067261 6C 1dx2y2 -0.028169 0.038450 -0.051087 0.035442 -0.012474 0.007969 6C 1dxy 0.008061 0.006955 -0.030122 -0.012682 -0.002666 0.026696 6C 2dz2 0.051614 -0.091875 0.230126 0.087546 -0.089623 0.127283 6C 2dxz 0.294339 0.055799 0.013416 -0.247592 0.239710 0.275323 6C 2dyz -0.031599 -0.260870 -0.104034 0.078864 -0.074446 -0.269590 6C 2dx2y2 -0.240052 -0.212768 -0.089215 -0.123216 0.042231 -0.138117 6C 2dxy -0.268087 -0.136435 -0.303469 -0.172581 0.155453 -0.265748 6C 1f0 0.006741 -0.017925 0.011565 -0.001205 0.014374 0.022906 6C 1f+1 0.011979 -0.007061 0.006431 0.014422 0.023468 0.012227 6C 1f-1 -0.016534 0.002463 0.010738 -0.009342 -0.003068 0.018106 6C 1f+2 -0.001551 -0.016338 0.030089 0.002519 -0.008692 0.026203 6C 1f-2 0.019368 0.001088 -0.013336 -0.025702 -0.004248 0.001648 6C 1f+3 -0.016704 0.000675 0.011765 0.010245 0.002414 0.021041 6C 1f-3 0.003929 0.002314 0.013117 0.060412 -0.011132 -0.036018 7C 1s 0.006274 -0.007289 -0.000593 0.002811 -0.002910 -0.007836 7C 2s 0.015503 -0.024743 -0.001013 0.004800 -0.009622 -0.021317 7C 3s 0.083925 0.455108 0.019825 -0.137257 -0.070502 -0.092921 7C 4s -1.001851 -1.911699 -0.141476 1.104801 0.970070 1.425065 7C 5s -1.068086 -1.318412 -0.039113 -0.080160 0.169399 0.951033 7C 1pz -0.026480 -0.072277 0.007929 -0.087414 -0.073447 -0.110479 7C 1px -0.070473 -0.100685 0.022211 -0.054851 0.004679 0.018300 7C 1py -0.022356 -0.046207 -0.003796 -0.061649 -0.049191 -0.099349 7C 2pz -0.029047 0.398788 0.165113 0.122453 -0.164957 0.331848 7C 2px 0.356091 0.205593 -0.415778 -0.277297 0.404333 0.060321 7C 2py 0.133446 0.356261 -0.045007 0.038358 0.241791 0.464382 7C 3pz -0.668752 0.347618 -0.124618 0.026579 -0.124372 -0.278374 7C 3px -0.072696 -0.043986 -0.009173 -0.160244 0.306175 -0.021553 7C 3py -0.310286 0.335828 0.015208 -0.023801 0.094322 -0.276919 7C 1dz2 0.050817 0.036958 0.009175 0.038294 0.033953 0.011775 7C 1dxz 0.050070 0.023975 -0.011564 0.011622 0.024189 0.017810 7C 1dyz 0.046013 -0.011067 -0.001765 -0.008442 -0.050767 -0.094740 7C 1dx2y2 -0.010197 -0.001866 0.013558 -0.008735 0.021736 0.039327 7C 1dxy 0.030586 -0.006660 -0.016265 -0.024227 -0.007042 -0.023725 7C 2dz2 0.089540 -0.219211 -0.007248 0.201949 -0.195168 0.051642 7C 2dxz 0.021703 -0.114308 -0.049988 -0.128701 -0.025437 -0.162493 7C 2dyz -0.038466 -0.256684 -0.106121 0.105632 0.297534 0.447004 7C 2dx2y2 -0.116226 0.060537 -0.090717 -0.356183 0.060728 -0.217343 7C 2dxy -0.194087 -0.094823 0.230245 0.154770 -0.167493 0.047001 7C 1f0 -0.032750 0.000698 0.038754 0.019560 0.034245 0.071461 7C 1f+1 -0.005805 0.005323 0.002648 -0.010157 0.044547 0.060658 7C 1f-1 -0.022145 -0.015219 0.010226 -0.004572 -0.016928 -0.016453 7C 1f+2 -0.010408 0.000342 0.010102 -0.016319 0.019905 0.014075 7C 1f-2 0.002931 -0.016859 -0.038568 -0.029489 0.005534 -0.000768 7C 1f+3 0.008581 -0.003080 0.004484 -0.019114 -0.006392 -0.026060 7C 1f-3 -0.005500 0.013994 -0.024030 0.019555 -0.000697 0.011864 8C 1s 0.003287 0.003097 0.002400 -0.000021 -0.000694 0.000370 8C 2s 0.007545 0.013018 0.001553 0.000689 -0.002368 0.001187 8C 3s -0.075152 -0.069092 -0.057297 -0.003839 0.032969 0.157811 8C 4s -0.020235 -0.213735 -0.001273 -0.000252 -0.133071 -1.045539 8C 5s 0.525332 -0.270525 0.930827 -0.186749 -0.235287 0.079574 8C 1pz 0.037831 0.135827 -0.034452 0.035584 -0.054338 -0.072983 8C 1px -0.028831 0.051345 0.013688 0.033305 0.033301 -0.003719 8C 1py -0.085263 0.076266 -0.173120 0.038389 -0.012959 0.038932 8C 2pz 0.167428 0.037530 -0.016059 0.052344 0.130026 0.315787 8C 2px -0.022339 0.036688 0.154377 0.244033 -0.030468 0.192460 8C 2py -0.084290 -0.156234 -0.030434 0.126642 -0.046617 -0.661166 8C 3pz 0.012075 0.198951 -0.164139 0.083176 -0.029401 -0.059428 8C 3px -0.050587 0.125579 -0.085072 0.061467 0.103789 -0.014227 8C 3py 0.136390 0.000489 0.063214 -0.003481 -0.076448 0.015392 8C 1dz2 -0.008329 0.010995 0.018181 0.021322 -0.044081 0.001260 8C 1dxz 0.012191 -0.001971 -0.025805 -0.060674 0.040502 0.002438 8C 1dyz 0.010487 -0.021595 -0.008913 -0.026089 0.038771 0.038434 8C 1dx2y2 -0.030061 0.034489 -0.103062 -0.035817 0.003093 -0.015287 8C 1dxy -0.026440 -0.000606 0.020680 0.042234 -0.018291 0.015523 8C 2dz2 0.156471 -0.268933 0.187458 -0.450154 0.278049 0.339699 8C 2dxz -0.080291 -0.263274 0.465421 0.063281 -0.010252 0.246895 8C 2dyz 0.012853 -0.001138 0.071477 0.015186 -0.132289 0.082564 8C 2dx2y2 0.117228 0.078703 0.253339 0.217639 -0.055539 0.207010 8C 2dxy -0.041148 0.056839 -0.052115 -0.050460 0.187540 0.101364 8C 1f0 0.023451 -0.064254 0.068115 -0.038679 -0.010473 0.003612 8C 1f+1 -0.026613 -0.045933 0.018785 -0.035234 0.048152 0.049053 8C 1f-1 -0.044315 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-0.004006 0.000930 -0.000951 34O 2dz2 -0.012272 0.050735 -0.071091 -0.111609 0.135975 -0.005149 34O 2dxz 0.085718 0.112160 0.018238 -0.146372 0.121541 0.077313 34O 2dyz 0.007391 0.041855 -0.065092 -0.010861 0.002288 -0.013723 34O 2dx2y2 -0.010526 -0.139528 -0.148896 -0.041325 -0.003757 -0.099456 34O 2dxy -0.110538 -0.077699 -0.215842 -0.148856 0.132318 -0.023443 34O 1f0 -0.001306 -0.003633 0.000652 -0.000610 0.001691 -0.000111 34O 1f+1 -0.000927 0.004678 -0.001742 -0.002234 -0.001473 -0.001215 34O 1f-1 0.000084 -0.002733 0.003596 0.002822 0.000143 0.003093 34O 1f+2 0.001368 -0.003148 -0.001403 -0.003291 0.002786 0.002239 34O 1f-2 -0.000439 -0.000697 -0.000418 0.000167 0.002964 -0.002644 34O 1f+3 0.000958 0.003597 -0.003199 0.001442 -0.000021 -0.002128 34O 1f-3 0.000170 -0.001635 -0.002902 -0.004081 -0.000950 0.006607 35O 1s -0.005737 -0.001699 -0.001346 -0.003558 0.001184 -0.003608 35O 2s -0.017175 -0.005626 -0.003982 -0.008854 0.003094 -0.011740 35O 3s 0.066761 0.033499 0.016845 0.006295 -0.001808 0.068479 35O 4s 0.056981 -0.113538 0.057939 0.348462 -0.118237 0.014330 35O 5s 0.789428 0.894097 -0.583636 -0.935345 0.211716 -0.353159 35O 1pz 0.063850 -0.009285 0.007164 0.132642 0.062390 0.022126 35O 1px -0.007349 0.010935 -0.009089 -0.050618 0.008989 -0.025955 35O 1py -0.006050 -0.009637 0.033344 0.104573 -0.023093 -0.014661 35O 2pz -0.067990 0.004567 -0.054601 -0.168309 -0.023652 -0.033587 35O 2px 0.148751 0.077556 -0.051156 0.097351 0.003959 0.031530 35O 2py 0.054516 0.048742 -0.041262 -0.058651 0.033290 0.034685 35O 3pz 0.249793 -0.186534 0.204122 0.127874 -0.155466 -0.049418 35O 3px 0.351386 0.648748 -0.166979 -0.760878 0.066011 -0.418268 35O 3py 0.212321 0.090388 0.108460 0.027805 -0.283374 -0.117217 35O 1dz2 -0.003060 0.001041 -0.004403 -0.002024 0.005634 0.003831 35O 1dxz -0.003412 -0.002199 -0.004092 -0.003195 0.001933 0.000776 35O 1dyz -0.003410 0.000069 0.000383 -0.001781 0.003115 0.002267 35O 1dx2y2 -0.000545 -0.002298 -0.003935 -0.005868 0.000185 -0.003023 35O 1dxy -0.002305 -0.004103 0.002535 -0.003915 -0.000404 0.000339 35O 2dz2 -0.074239 -0.029535 -0.085876 -0.022914 0.168414 0.101452 35O 2dxz 0.067762 -0.142718 -0.125537 -0.030133 0.126351 0.027075 35O 2dyz 0.027751 -0.029923 -0.069082 -0.059952 0.070414 -0.044990 35O 2dx2y2 0.041818 0.110097 -0.117188 -0.280549 0.073175 -0.103427 35O 2dxy 0.040104 -0.039594 0.023171 -0.041359 -0.016277 -0.001785 35O 1f0 0.004647 -0.000758 -0.005489 -0.002544 0.001229 -0.001756 35O 1f+1 -0.004856 -0.003813 -0.002088 -0.001766 -0.002045 -0.001524 35O 1f-1 -0.002621 -0.006534 -0.001825 -0.004160 -0.001913 -0.005300 35O 1f+2 -0.001211 0.001301 -0.001438 0.002935 -0.001896 -0.000872 35O 1f-2 -0.006012 0.001215 -0.000121 -0.000841 0.006863 0.005949 35O 1f+3 -0.006516 -0.002389 0.002617 0.000474 0.003143 0.004729 35O 1f-3 -0.006227 -0.009211 0.002706 -0.004822 -0.000489 0.000747 402 403 404 405 406 407 2.38679 2.40557 2.40671 2.40764 2.41614 2.41792 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.001806 0.002009 -0.000119 0.002764 -0.000733 -0.004551 0Cu 2s 0.001147 -0.001009 -0.000828 -0.002074 0.000599 0.004714 0Cu 3s -0.022655 0.025653 -0.002975 0.034151 -0.008953 -0.053954 0Cu 4s 0.013632 -0.018738 0.013530 -0.017108 0.005205 0.019912 0Cu 5s 0.154413 -0.067120 -0.075304 -0.139575 0.030941 0.409104 0Cu 6s 0.066556 -0.109010 0.235203 0.047025 -0.065473 -0.370177 0Cu 1pz 0.003875 0.017203 -0.005867 -0.001348 0.033879 0.002367 0Cu 1px -0.009404 0.011506 0.008314 0.004677 0.010411 -0.003558 0Cu 1py -0.006307 -0.004814 -0.062551 -0.007656 -0.002114 -0.016167 0Cu 2pz -0.014327 -0.060849 0.025052 0.005248 -0.130562 -0.007082 0Cu 2px 0.034924 -0.042361 -0.029742 -0.018098 -0.040696 0.012675 0Cu 2py 0.023870 0.020762 0.234197 0.033516 0.010440 0.062328 0Cu 3pz 0.019358 0.053044 -0.063890 -0.010632 0.220237 -0.006489 0Cu 3px -0.047513 0.053800 0.030311 0.032178 0.074238 -0.013304 0Cu 3py -0.036342 -0.053696 -0.331943 -0.092020 -0.038912 -0.105370 0Cu 1dz2 0.004024 -0.025125 -0.000053 0.020217 -0.005180 -0.004329 0Cu 1dxz -0.020771 0.033644 0.005585 -0.020279 0.042908 -0.024897 0Cu 1dyz -0.000219 0.024008 0.010417 -0.008799 0.009109 -0.005762 0Cu 1dx2y2 -0.011875 0.007228 0.006899 -0.011816 0.033081 0.029161 0Cu 1dxy 0.009167 0.006481 -0.040477 -0.027821 -0.007522 -0.013280 0Cu 2dz2 -0.010937 0.001538 -0.004019 -0.006238 0.003583 -0.015684 0Cu 2dxz 0.004488 -0.013181 0.003864 0.019625 -0.022038 -0.003254 0Cu 2dyz 0.008685 -0.023742 -0.009425 0.007494 -0.002864 -0.005199 0Cu 2dx2y2 -0.001238 -0.007454 -0.007064 0.002460 -0.015604 0.013466 0Cu 2dxy -0.005029 -0.008602 0.010234 0.015186 0.014345 0.016265 0Cu 3dz2 0.084530 0.144084 0.026487 -0.067655 0.017898 0.121265 0Cu 3dxz 0.057559 -0.077734 -0.049174 -0.020919 -0.090979 0.156491 0Cu 3dyz 0.068526 0.121956 0.038708 -0.049135 -0.040465 0.058376 0Cu 3dx2y2 0.075071 0.010348 0.024382 0.024906 -0.076000 -0.245007 0Cu 3dxy 0.031063 0.077217 0.140119 0.052654 -0.056004 -0.027564 0Cu 4pz -0.004682 0.222638 0.261512 0.153714 -0.319901 0.202717 0Cu 4px -0.008211 0.038791 0.035336 -0.045365 -0.180305 -0.078471 0Cu 4py 0.023313 0.129006 0.140041 0.325706 0.307586 0.200229 0Cu 4dz2 -0.470570 -0.393381 -0.157565 0.172024 -0.235131 -0.059292 0Cu 4dxz 0.019421 0.217466 0.196483 -0.058750 0.147722 -0.037747 0Cu 4dyz -1.092774 -0.679117 0.083918 0.410249 -0.867939 0.199876 0Cu 4dx2y2 -0.359919 0.010452 0.181227 0.156569 -0.092736 0.256682 0Cu 4dxy -0.470257 0.032314 -0.116052 0.393264 -0.141435 0.289886 0Cu 1f0 -0.001745 -0.002581 0.001123 -0.004840 -0.000960 -0.002508 0Cu 1f+1 0.002454 -0.001100 -0.001247 -0.002378 0.002408 -0.000832 0Cu 1f-1 -0.002786 -0.008488 -0.000952 -0.002862 0.004743 -0.002794 0Cu 1f+2 -0.001926 0.002751 0.003144 -0.003150 -0.005294 0.001383 0Cu 1f-2 0.005404 0.000794 0.002260 -0.007373 -0.001340 -0.001815 0Cu 1f+3 -0.000252 -0.001235 -0.002021 0.004239 0.004392 0.001610 0Cu 1f-3 -0.003315 -0.002969 -0.001253 -0.003179 -0.002472 -0.000792 1Cu 1s -0.001708 0.001264 -0.003089 -0.001402 0.000499 0.004531 1Cu 2s 0.001133 -0.000368 0.001988 0.001841 -0.000468 -0.004844 1Cu 3s -0.021352 0.016567 -0.038697 -0.016009 0.005987 0.053456 1Cu 4s 0.012240 -0.016139 0.023934 -0.001462 -0.003145 -0.018713 1Cu 5s 0.159343 -0.020133 0.122343 0.136557 -0.021975 -0.404782 1Cu 6s 0.060570 -0.150711 0.063220 -0.194601 0.074627 0.351230 1Cu 1pz -0.002753 -0.016876 0.001083 -0.002519 0.029502 0.001068 1Cu 1px 0.009821 -0.006736 0.003605 0.011917 0.010103 -0.006996 1Cu 1py 0.005999 -0.015201 0.010000 -0.056359 -0.002077 -0.016749 1Cu 2pz 0.010168 0.060338 -0.003711 0.013296 -0.113936 -0.002042 1Cu 2px -0.036427 0.024542 -0.014198 -0.043061 -0.039450 0.025685 1Cu 2py -0.022682 0.055804 -0.032259 0.211992 0.010430 0.064159 1Cu 3pz -0.013916 -0.060020 0.000743 -0.054613 0.194518 -0.015089 1Cu 3px 0.049193 -0.028529 0.027262 0.048256 0.071620 -0.033273 1Cu 3py 0.034459 -0.070137 -0.000712 -0.310396 -0.039972 -0.104969 1Cu 1dz2 0.007774 -0.028571 -0.011693 0.004522 0.006976 0.007292 1Cu 1dxz -0.018311 0.035677 0.014114 -0.014617 -0.045320 0.020924 1Cu 1dyz -0.004657 0.020581 0.004291 -0.018108 -0.012944 0.001416 1Cu 1dx2y2 -0.009576 0.005331 0.011085 -0.006643 -0.032800 -0.030984 1Cu 1dxy 0.008644 0.026710 0.013067 0.040946 0.004509 0.012858 1Cu 2dz2 -0.013398 0.005222 0.004369 0.003773 -0.003500 0.015023 1Cu 2dxz 0.003047 -0.017748 -0.013755 -0.002773 0.022583 0.005702 1Cu 2dyz 0.007610 -0.019532 -0.002220 0.016175 0.005961 0.008762 1Cu 2dx2y2 -0.002992 -0.005999 -0.002604 0.010423 0.015766 -0.012380 1Cu 2dxy -0.005932 -0.015928 -0.007944 -0.008756 -0.012015 -0.014909 1Cu 3dz2 0.087564 0.136329 0.027710 -0.057635 -0.031147 -0.133488 1Cu 3dxz 0.052880 -0.056968 0.013800 0.084716 0.100264 -0.148284 1Cu 3dyz 0.105106 0.116520 0.017400 -0.066526 0.030121 -0.068568 1Cu 3dx2y2 0.075956 0.015511 -0.015944 -0.042485 0.071481 0.241692 1Cu 3dxy 0.044039 0.015910 -0.037438 -0.169996 0.052326 0.017305 1Cu 4pz 0.013902 -0.099075 0.142900 0.330831 -0.284068 0.214171 1Cu 4px 0.013213 -0.053288 -0.030404 0.046609 -0.167210 -0.051209 1Cu 4py -0.024541 0.022582 0.266709 0.185927 0.311932 0.179252 1Cu 4dz2 -0.471616 -0.345045 -0.098855 0.258844 0.230686 0.109492 1Cu 4dxz 0.022124 0.175430 0.055227 -0.251525 -0.124070 0.019371 1Cu 4dyz -1.156794 -0.710004 -0.205083 0.111073 0.898120 -0.119935 1Cu 4dx2y2 -0.367807 -0.096388 -0.102152 -0.189936 0.103912 -0.270207 1Cu 4dxy -0.488507 -0.052509 -0.425161 0.048301 0.128792 -0.267495 1Cu 1f0 0.001885 0.000817 -0.005356 -0.000576 -0.001049 -0.002375 1Cu 1f+1 -0.002519 0.000084 -0.002105 -0.001774 0.002418 -0.000758 1Cu 1f-1 0.002859 0.006964 -0.004553 -0.003451 0.004546 -0.002731 1Cu 1f+2 0.002047 -0.003276 -0.002905 0.002820 -0.005226 0.001488 1Cu 1f-2 -0.005480 -0.002478 -0.006916 0.001472 -0.001243 -0.001143 1Cu 1f+3 0.000222 0.002350 0.004043 -0.001523 0.004376 0.001337 1Cu 1f-3 0.003393 0.001297 -0.003367 -0.002650 -0.002590 -0.000833 2C 1s -0.001654 0.002605 0.003344 0.004090 -0.002509 0.002147 2C 2s -0.002624 0.007582 0.007581 0.008075 -0.005276 0.004637 2C 3s -0.020246 -0.056130 -0.192853 -0.186131 0.129019 -0.107652 2C 4s 0.272694 -0.067519 0.665060 0.558538 -0.424842 0.304401 2C 5s 0.593593 1.399670 0.770279 0.283814 0.347409 0.136699 2C 1pz -0.015221 0.041168 -0.118101 -0.121697 0.099313 -0.119350 2C 1px 0.029139 -0.205379 -0.000741 -0.031806 -0.020916 0.122756 2C 1py 0.026399 -0.085688 -0.067865 -0.071252 0.026523 -0.008988 2C 2pz -0.066490 -0.208937 0.468431 0.523511 -0.315061 0.264122 2C 2px -0.159813 0.149074 0.218934 0.137009 -0.287682 0.161403 2C 2py 0.667411 0.094260 -0.120148 -0.426140 0.329989 -0.206751 2C 3pz 0.019506 0.405066 0.139024 0.038658 0.134091 -0.034137 2C 3px 0.036211 -0.089096 0.083032 0.002786 -0.109244 0.070432 2C 3py 0.195701 0.131240 0.074049 0.005638 0.010172 0.030054 2C 1dz2 -0.090514 -0.023173 0.055403 0.122045 -0.069603 0.047163 2C 1dxz -0.061615 -0.011281 0.055655 0.063340 -0.056770 0.060050 2C 1dyz 0.052333 0.002843 -0.001727 -0.024628 0.000859 -0.004945 2C 1dx2y2 -0.030863 -0.049595 0.006073 0.020405 -0.007203 0.027352 2C 1dxy 0.000806 0.047417 0.007052 -0.019178 0.015604 -0.016681 2C 2dz2 0.146236 0.191629 0.015105 -0.124298 0.138666 -0.255050 2C 2dxz 0.416859 -0.174501 -0.186240 -0.348894 0.076847 0.037085 2C 2dyz -0.110584 -0.244489 0.167072 0.191093 -0.162004 0.305058 2C 2dx2y2 -0.294292 -0.209434 0.291564 0.235344 -0.402718 0.403119 2C 2dxy -0.301535 0.137709 0.124297 0.348468 -0.209545 -0.090691 2C 1f0 -0.044254 -0.126572 0.030885 0.048380 -0.078494 0.098601 2C 1f+1 -0.062147 0.074936 0.013706 0.013033 0.001195 -0.049959 2C 1f-1 0.010222 0.049437 0.011148 0.028206 0.014208 -0.045582 2C 1f+2 -0.058371 0.041635 0.003674 0.043286 0.010357 -0.030214 2C 1f-2 -0.006978 -0.036256 0.034373 0.040843 -0.032539 0.070924 2C 1f+3 0.046853 -0.096024 -0.024538 -0.050264 0.008217 0.055595 2C 1f-3 -0.003889 -0.004616 0.025332 0.004983 -0.034777 0.027884 3C 1s 0.001359 -0.001654 -0.001478 -0.001815 -0.005447 -0.000618 3C 2s 0.001569 -0.005659 -0.002111 -0.003108 -0.011891 -0.001314 3C 3s -0.036722 0.085696 0.053033 0.135365 0.277131 0.051014 3C 4s 0.118848 -0.227459 -0.179305 -0.585468 -0.857177 -0.213674 3C 5s -0.578202 -0.915487 -0.392945 0.795568 -0.795022 0.363377 3C 1pz -0.054086 0.046198 0.096647 0.003829 0.068081 -0.025251 3C 1px 0.023806 -0.001901 -0.204049 0.105185 0.112362 0.115144 3C 1py 0.017703 -0.031154 -0.090737 -0.068956 -0.159238 -0.013966 3C 2pz -0.576152 -0.133416 0.059155 0.405522 0.505433 0.084048 3C 2px -0.149726 -0.006308 0.049015 -0.211044 0.066818 -0.047054 3C 2py -0.400785 0.079227 0.103441 0.502726 0.769442 0.179868 3C 3pz -0.216095 -0.082701 0.014426 0.093494 -0.108632 0.024743 3C 3px -0.006720 -0.071968 -0.241647 0.102869 0.065526 0.036573 3C 3py 0.023915 0.239000 0.040312 -0.196370 0.169667 -0.114599 3C 1dz2 -0.070243 -0.022951 -0.019811 0.077421 0.092298 0.033567 3C 1dxz -0.027822 -0.020047 0.023777 -0.024444 -0.010643 -0.020761 3C 1dyz 0.046753 0.019475 0.006862 -0.028854 -0.040293 -0.003180 3C 1dx2y2 -0.089649 -0.026958 0.031170 0.067634 0.137582 0.017710 3C 1dxy -0.014340 0.012443 0.039690 0.024588 0.019374 -0.005511 3C 2dz2 -0.247186 0.073989 -0.157034 0.254806 0.264206 0.213620 3C 2dxz -0.458384 0.120901 0.396903 0.285367 0.311454 -0.051442 3C 2dyz -0.289450 -0.032125 -0.122424 0.284244 0.487294 0.176409 3C 2dx2y2 0.396462 0.137245 -0.003686 -0.245607 -0.451078 -0.065843 3C 2dxy -0.107032 -0.038363 0.407276 -0.017588 -0.110845 -0.266967 3C 1f0 0.009433 -0.022053 0.108296 -0.025449 -0.023379 -0.057387 3C 1f+1 0.038639 -0.034465 -0.092916 0.002372 -0.017329 0.035343 3C 1f-1 0.092273 0.025088 -0.081014 -0.048795 -0.068401 0.017569 3C 1f+2 0.007177 -0.011514 0.005261 0.017148 0.046944 0.020748 3C 1f-2 -0.000080 0.024404 0.052157 -0.016595 -0.035095 -0.040925 3C 1f+3 0.007061 -0.017422 0.141860 -0.069058 -0.079608 -0.082760 3C 1f-3 -0.065841 0.003403 0.022929 0.017865 0.005705 0.002580 4C 1s 0.004407 0.009071 0.007162 0.001828 -0.007502 0.002240 4C 2s 0.015706 0.030172 0.018251 -0.000537 -0.019260 0.003674 4C 3s -0.552137 -0.314654 -0.012821 0.202220 0.019053 0.030407 4C 4s 2.561381 0.765313 -0.179803 -0.468143 0.567677 0.122057 4C 5s 1.961674 0.023259 -0.255646 -0.332769 0.530998 0.063807 4C 1pz -0.118318 -0.056611 0.007467 0.088052 0.023767 0.019320 4C 1px -0.072822 0.064500 -0.003717 0.035972 -0.013830 0.065000 4C 1py -0.073940 -0.003832 -0.023512 0.035318 0.040478 0.021260 4C 2pz 1.114508 -0.179701 0.208871 -0.013342 -0.153270 0.306785 4C 2px 0.209086 0.804925 -0.076721 -0.313066 0.501040 -0.796330 4C 2py 0.638508 0.231566 0.222589 -0.013166 -0.057570 -0.072051 4C 3pz 1.316719 1.275530 0.624615 0.026226 0.248775 0.028281 4C 3px 0.127886 0.508881 -0.007365 -0.076125 0.510854 0.094297 4C 3py 0.864489 0.995452 0.223764 -0.201429 0.604988 -0.062286 4C 1dz2 0.081702 0.021463 0.013581 -0.000398 -0.005338 0.020110 4C 1dxz 0.035334 0.004528 0.005082 -0.000910 0.002734 -0.022823 4C 1dyz -0.050783 -0.007743 0.060367 0.067674 -0.055207 0.029282 4C 1dx2y2 0.070188 0.033837 -0.010888 -0.047797 0.040213 -0.017605 4C 1dxy 0.008889 0.035025 0.007455 0.012949 0.002518 -0.016368 4C 2dz2 -0.275967 -0.067788 0.171473 0.210030 -0.193597 0.242407 4C 2dxz -0.329011 0.414344 0.067400 0.124635 -0.205017 -0.159879 4C 2dyz 0.209358 0.212696 -0.167863 -0.166702 0.099512 -0.082798 4C 2dx2y2 0.287720 -0.146923 -0.078064 -0.082192 0.042268 -0.079958 4C 2dxy 0.238996 0.311628 -0.089259 -0.255241 0.191182 -0.228273 4C 1f0 -0.102707 0.001272 0.068005 0.117113 -0.064465 0.031816 4C 1f+1 -0.042845 -0.003182 0.071821 0.072901 -0.045784 0.072441 4C 1f-1 -0.021092 -0.007804 -0.007416 0.007651 0.021150 -0.013137 4C 1f+2 -0.062881 -0.053878 0.033287 0.055244 -0.073145 0.047601 4C 1f-2 -0.046884 -0.022155 0.006516 -0.002516 -0.033385 0.038062 4C 1f+3 0.037187 -0.013700 0.010348 -0.026473 0.012398 0.026709 4C 1f-3 0.002560 -0.012203 0.002231 -0.017268 0.004080 -0.001288 5C 1s -0.000605 -0.011913 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-0.005962 -0.002331 0.000661 0.001588 -0.004644 -0.001162 30O 1f-1 -0.003281 0.003133 0.005656 0.001165 0.005163 -0.002852 30O 1f+2 -0.003853 -0.001823 0.003483 0.008114 0.007624 0.000400 30O 1f-2 -0.004415 -0.003291 -0.007601 0.000501 0.005067 0.003216 30O 1f+3 0.007541 0.004909 0.001344 -0.001850 -0.003317 -0.002629 30O 1f-3 -0.005175 -0.002643 -0.002561 0.002115 0.001145 0.003390 31O 1s -0.001386 -0.000215 -0.001563 0.002298 -0.006662 0.000614 31O 2s -0.002811 0.000246 -0.001375 0.004777 -0.017079 0.005185 31O 3s -0.023877 -0.011334 -0.052590 0.025539 0.004826 -0.078626 31O 4s 0.155483 0.038300 0.280121 -0.314718 0.455679 0.314537 31O 5s 1.525322 0.266051 1.135575 -0.261130 0.425238 0.096885 31O 1pz 0.007307 0.002888 -0.018026 0.022787 0.033719 0.017934 31O 1px -0.029001 -0.011234 -0.093356 0.088120 0.052432 -0.041210 31O 1py -0.006027 -0.025953 -0.020843 -0.044874 -0.072058 -0.020221 31O 2pz 0.092386 0.018697 0.127020 -0.136263 0.109546 0.052092 31O 2px -0.118672 -0.026813 -0.048554 0.021825 -0.249682 -0.023358 31O 2py -0.171908 0.023389 -0.095213 0.142718 -0.141068 -0.055223 31O 3pz 0.388806 -0.166728 0.071225 -0.258673 0.116994 -0.083838 31O 3px -0.917346 -0.270802 -0.615161 0.490261 -0.163811 -0.084082 31O 3py -0.380895 0.138452 -0.279214 0.176935 -0.325285 -0.018875 31O 1dz2 0.002284 0.005066 0.002088 0.004435 -0.003624 0.001163 31O 1dxz 0.001566 0.003589 -0.001189 -0.001144 -0.002030 -0.000378 31O 1dyz 0.002109 0.000934 0.007457 -0.002301 0.007684 0.008562 31O 1dx2y2 0.004915 0.002730 0.007282 -0.002379 0.003311 0.004870 31O 1dxy 0.000535 -0.000591 0.003776 0.000192 0.003037 0.001014 31O 2dz2 -0.043202 0.036685 -0.026677 0.065953 -0.053684 0.015472 31O 2dxz -0.007305 0.075543 -0.050836 0.112305 0.011109 -0.024654 31O 2dyz -0.080709 0.004644 -0.049591 -0.068345 -0.091174 0.065047 31O 2dx2y2 0.176645 0.105673 0.090018 -0.114755 -0.067850 0.039090 31O 2dxy 0.127033 -0.035906 0.196941 -0.070324 0.167262 0.080149 31O 1f0 -0.008722 -0.000711 -0.002548 0.002319 -0.013726 -0.003169 31O 1f+1 0.006033 0.002550 0.000807 -0.000323 -0.004780 -0.001387 31O 1f-1 0.003297 -0.000815 -0.000210 0.006696 0.004839 -0.002836 31O 1f+2 0.004245 0.005611 0.005787 0.004582 0.007207 -0.000177 31O 1f-2 0.004172 0.001570 0.001527 -0.008027 0.005378 0.002998 31O 1f+3 -0.007906 -0.005129 -0.000726 0.002385 -0.003118 -0.002557 31O 1f-3 0.005272 0.002419 0.002092 -0.003040 0.001095 0.002993 32O 1s -0.001158 0.000089 -0.004118 -0.001926 -0.002653 -0.008244 32O 2s -0.003735 0.000522 -0.013738 -0.006292 -0.008352 -0.027813 32O 3s 0.019545 -0.010919 0.090171 0.034373 0.039562 0.187452 32O 4s -0.025641 0.045440 -0.166265 -0.044087 -0.022884 -0.281759 32O 5s 0.050699 0.017751 0.075635 0.039582 0.053302 0.100626 32O 1pz -0.108683 0.138577 0.045359 0.016498 -0.055956 0.039333 32O 1px -0.062393 0.030900 -0.036500 -0.046699 -0.049322 -0.058523 32O 1py 0.041854 -0.011229 0.037169 -0.006035 0.037931 0.049304 32O 2pz 0.422993 -0.349126 -0.060592 0.039024 0.134541 -0.046477 32O 2px 0.170347 -0.114673 0.042151 0.053824 0.066853 0.148615 32O 2py -0.050083 0.038918 -0.055455 0.030761 -0.024435 -0.091239 32O 3pz -0.133603 -0.007689 -0.062239 -0.055204 0.192056 0.030187 32O 3px -0.040473 -0.046415 -0.001715 0.007399 -0.012069 -0.272227 32O 3py 0.014761 0.067631 -0.128187 -0.100416 -0.027503 -0.031601 32O 1dz2 -0.004511 0.003890 -0.001097 -0.001956 -0.003576 0.001536 32O 1dxz 0.004684 -0.002755 -0.001886 -0.001185 0.003628 0.002512 32O 1dyz -0.007051 0.004314 -0.000345 0.000128 0.001527 0.000563 32O 1dx2y2 0.002925 -0.000393 0.000477 0.002109 0.000923 -0.004539 32O 1dxy -0.002285 -0.000533 -0.000970 -0.005080 -0.000896 -0.005219 32O 2dz2 -0.014765 -0.023455 0.039917 -0.013177 -0.101923 -0.072943 32O 2dxz 0.031287 -0.054122 -0.020247 -0.061392 0.054303 -0.054778 32O 2dyz 0.037206 -0.013875 -0.001494 0.028592 0.108670 0.050870 32O 2dx2y2 0.025679 -0.025545 0.055641 0.054223 0.039905 -0.078929 32O 2dxy 0.004579 -0.056659 -0.029644 -0.071537 -0.044533 -0.135187 32O 1f0 0.001226 0.001882 -0.005205 -0.001348 0.001777 -0.003735 32O 1f+1 0.003259 -0.003522 0.003643 0.001513 0.001428 0.002358 32O 1f-1 0.013346 -0.005684 -0.005198 0.003161 0.006420 -0.005558 32O 1f+2 -0.002049 0.000741 0.003259 0.001420 -0.001619 0.001410 32O 1f-2 -0.019108 0.014664 -0.001674 -0.004438 -0.006409 -0.005217 32O 1f+3 0.002187 0.000382 -0.000287 0.001578 0.000475 -0.001641 32O 1f-3 0.009794 -0.009401 0.000068 -0.002046 0.004086 0.002522 33O 1s 0.001591 -0.002635 0.004800 0.003800 0.001598 0.000225 33O 2s 0.003546 -0.006693 0.012701 0.009832 0.006106 0.002811 33O 3s 0.017008 0.000620 -0.021716 -0.004034 -0.040836 -0.047919 33O 4s -0.132629 0.237767 -0.237806 -0.288042 0.030799 0.213142 33O 5s -1.666300 0.288482 0.190929 0.282959 0.426307 0.266583 33O 1pz -0.015340 0.008102 -0.033135 -0.034640 0.044298 -0.008697 33O 1px 0.050784 -0.058301 -0.015556 -0.014072 -0.018502 -0.061591 33O 1py -0.002937 -0.093447 -0.039977 -0.040772 0.023264 -0.041783 33O 2pz -0.193313 0.041650 -0.041671 -0.082009 -0.042149 0.055643 33O 2px 0.109838 -0.053730 0.103257 0.115752 0.005530 -0.006669 33O 2py -0.027217 0.110990 0.020129 0.032246 -0.020553 0.068339 33O 3pz -0.461410 0.537002 0.150648 0.056176 -0.214364 0.427488 33O 3px 0.972043 -0.178506 -0.260954 -0.338232 0.088839 -0.492105 33O 3py 0.039833 0.218791 -0.026494 -0.100357 -0.133632 0.044236 33O 1dz2 0.002552 0.001795 0.004960 -0.002243 -0.007086 -0.004505 33O 1dxz 0.000631 -0.003558 0.001483 0.001410 -0.000846 0.003186 33O 1dyz 0.001395 -0.002118 0.007114 0.005202 -0.003474 -0.004356 33O 1dx2y2 0.000163 0.003524 -0.002233 -0.004299 -0.001706 0.000701 33O 1dxy 0.000402 -0.000973 -0.000092 0.000084 -0.003076 0.002071 33O 2dz2 0.070686 0.073291 -0.000035 -0.102144 -0.087665 -0.093485 33O 2dxz 0.192201 -0.194474 0.036632 0.087124 -0.043470 -0.057501 33O 2dyz -0.020264 -0.113520 -0.028960 0.000215 0.053492 -0.136789 33O 2dx2y2 -0.090802 0.145134 0.062030 0.021243 -0.086340 0.118563 33O 2dxy -0.034157 -0.106379 0.038138 0.031525 -0.022995 -0.020981 33O 1f0 0.000199 -0.004045 0.000412 -0.002606 0.001272 -0.005646 33O 1f+1 0.012076 0.003588 0.004016 -0.001964 0.001234 -0.005796 33O 1f-1 0.002630 0.004507 0.003602 -0.002504 -0.007401 0.003115 33O 1f+2 -0.004754 -0.001206 -0.002343 -0.002325 -0.001946 0.002581 33O 1f-2 -0.000587 -0.004518 0.001134 -0.002345 0.003851 -0.003489 33O 1f+3 -0.006264 -0.006127 -0.007000 -0.007408 0.005657 -0.002619 33O 1f-3 -0.003307 0.003328 0.003612 0.003817 -0.000205 0.002104 34O 1s -0.000221 0.001229 0.003456 -0.002355 -0.004856 0.001815 34O 2s 0.001201 0.004794 0.010051 -0.003359 -0.013971 0.003622 34O 3s -0.051179 -0.034138 -0.030822 -0.048804 0.038682 0.019255 34O 4s 0.175596 0.016316 -0.149941 0.367288 0.192514 -0.244069 34O 5s 1.858565 0.376827 -0.089827 0.318403 -0.177121 0.053531 34O 1pz -0.013100 0.024776 0.087239 -0.030973 0.081617 0.018686 34O 1px 0.074656 0.009316 0.001983 0.089122 -0.018401 -0.014588 34O 1py 0.018049 -0.011236 -0.050412 -0.017217 -0.047280 -0.023203 34O 2pz 0.009591 -0.028984 -0.086822 0.039864 -0.093513 -0.029259 34O 2px 0.198319 0.037673 -0.113210 0.059564 0.150848 -0.098138 34O 2py -0.131234 -0.051169 0.046256 0.002825 0.011703 0.054420 34O 3pz -0.250312 -0.255304 0.020258 0.036682 0.114537 0.006247 34O 3px 1.296166 0.155304 -0.168257 0.440255 -0.679664 -0.115905 34O 3py 0.024887 0.319454 0.047958 -0.354688 0.177032 0.005014 34O 1dz2 0.001182 0.002692 0.001569 0.001209 -0.000066 -0.000748 34O 1dxz -0.001876 -0.000766 0.001308 -0.006026 -0.000252 0.003944 34O 1dyz 0.001909 0.001047 0.001031 0.009301 0.003080 -0.002097 34O 1dx2y2 0.002715 -0.004404 0.001075 0.006354 0.002950 0.002543 34O 1dxy 0.000513 0.005296 0.001293 0.007685 -0.000540 -0.003175 34O 2dz2 -0.054708 0.052046 0.080948 -0.047206 0.085991 0.017222 34O 2dxz -0.101347 -0.053401 0.057852 -0.014495 0.088699 0.052722 34O 2dyz -0.043237 -0.038492 -0.077236 0.129848 -0.083681 -0.076707 34O 2dx2y2 0.285230 -0.064252 -0.042435 0.226593 -0.011962 -0.018789 34O 2dxy -0.042623 0.055233 -0.021242 -0.069440 -0.079349 -0.049425 34O 1f0 0.007381 0.003263 0.002187 0.001971 0.001163 0.002959 34O 1f+1 -0.008978 -0.005183 -0.002208 -0.001691 -0.012907 0.003675 34O 1f-1 -0.003693 0.001417 -0.003199 -0.003788 -0.002674 -0.001167 34O 1f+2 -0.004855 -0.002550 -0.001590 0.001758 -0.001859 0.000937 34O 1f-2 0.002118 0.002754 0.006550 0.000571 0.007044 0.003386 34O 1f+3 -0.000642 -0.002207 0.004654 -0.003119 0.002541 0.004393 34O 1f-3 0.007702 0.004561 -0.002911 -0.000762 -0.004709 -0.005637 35O 1s 0.002197 0.002196 0.002658 0.005521 0.001307 0.002980 35O 2s 0.005520 0.002632 0.007521 0.016245 0.006373 0.004642 35O 3s 0.008823 0.063889 -0.014530 -0.056164 -0.065403 0.066266 35O 4s -0.177154 -0.414441 -0.164975 -0.154959 0.124590 -0.577201 35O 5s -1.572690 -0.946778 -0.010414 0.399632 0.847708 0.040455 35O 1pz -0.005077 0.044037 -0.077436 -0.077795 0.063441 -0.031390 35O 1px -0.019632 -0.098102 0.042267 0.050553 0.055067 -0.026780 35O 1py 0.011515 0.026161 -0.020267 -0.027228 0.034048 -0.025662 35O 2pz -0.079096 -0.082423 0.036148 0.086058 -0.011718 -0.021107 35O 2px -0.238359 -0.164051 -0.173149 -0.118900 0.029549 -0.205884 35O 2py -0.120805 -0.150865 -0.010430 0.006638 0.007803 -0.105328 35O 3pz 0.179465 0.266426 0.034064 -0.234820 0.138918 -0.061327 35O 3px -0.967229 -0.806389 0.184721 0.462942 0.656717 -0.055911 35O 3py -0.243129 0.022626 0.053917 0.019305 0.095735 -0.031358 35O 1dz2 0.001046 0.002918 -0.003098 0.003746 -0.003258 0.001544 35O 1dxz 0.001703 0.003896 -0.002690 0.000401 -0.003950 0.003969 35O 1dyz -0.000539 0.004315 -0.000401 0.003254 -0.007280 0.008045 35O 1dx2y2 0.002584 -0.001074 0.001150 -0.002011 0.000982 -0.002503 35O 1dxy 0.003136 0.004532 0.000207 0.000145 -0.002885 0.005777 35O 2dz2 0.118743 0.153401 -0.038153 0.026835 -0.104798 0.093677 35O 2dxz 0.052995 0.068451 -0.084001 -0.093963 0.092979 -0.035329 35O 2dyz -0.047402 0.029112 -0.067271 -0.077913 0.041019 0.069581 35O 2dx2y2 -0.116256 -0.186885 0.029531 0.082501 0.081606 -0.029378 35O 2dxy -0.006115 0.009518 0.033676 -0.009607 0.031277 0.006360 35O 1f0 0.008133 0.003362 -0.002615 -0.001661 -0.000211 0.003327 35O 1f+1 0.003439 0.003258 -0.001248 -0.001888 0.000313 0.004114 35O 1f-1 0.001255 0.002523 -0.003528 -0.002092 -0.000505 -0.000855 35O 1f+2 -0.002966 -0.000145 -0.002776 -0.003150 0.001575 -0.001886 35O 1f-2 -0.001475 0.000396 0.001281 0.007283 -0.005207 -0.000859 35O 1f+3 0.010119 0.004226 0.004529 0.001265 -0.003150 0.000869 35O 1f-3 0.009365 0.009208 0.007181 0.006162 -0.003408 0.011949 408 409 410 411 412 413 2.42458 2.43961 2.46294 2.46918 2.48381 2.50920 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000426 0.000365 0.007111 -0.005608 0.012418 -0.002511 0Cu 2s -0.000313 0.000031 -0.003200 0.000787 -0.009514 0.001155 0Cu 3s 0.005263 0.005009 0.091375 -0.074993 0.153169 -0.032273 0Cu 4s -0.003587 -0.007004 -0.075113 0.078547 -0.073017 0.023404 0Cu 5s -0.070936 0.035753 -0.521501 -0.337631 -0.700300 -0.038972 0Cu 6s 0.072858 0.013901 0.093530 -0.010131 -0.050120 -0.171220 0Cu 1pz -0.037825 -0.003965 0.009548 -0.013530 -0.025778 0.014286 0Cu 1px -0.015292 -0.003391 -0.030951 0.016237 0.016929 -0.016190 0Cu 1py -0.008626 0.007081 0.008481 -0.014953 -0.005796 0.099595 0Cu 2pz 0.139879 0.012840 -0.036331 0.050872 0.097235 -0.053910 0Cu 2px 0.057046 0.012016 0.117317 -0.060948 -0.061842 0.062055 0Cu 2py 0.032006 -0.026194 -0.034566 0.055209 0.020983 -0.380806 0Cu 3pz -0.182778 0.001456 0.057768 -0.074038 -0.142921 0.077272 0Cu 3px -0.079957 -0.010690 -0.182242 0.089454 0.073474 -0.100244 0Cu 3py -0.043386 0.033331 0.072497 -0.067480 -0.022548 0.602854 0Cu 1dz2 -0.011162 -0.019357 -0.019724 0.036966 0.011791 0.006150 0Cu 1dxz 0.015545 0.024646 -0.021573 0.026803 0.013893 -0.005998 0Cu 1dyz 0.035492 -0.034569 -0.004982 -0.013403 0.006725 -0.010319 0Cu 1dx2y2 0.007390 0.012872 0.002646 -0.012527 -0.012281 -0.002753 0Cu 1dxy 0.012101 -0.007648 -0.016252 -0.012985 -0.015553 0.028909 0Cu 2dz2 0.000937 -0.005834 0.021589 -0.024365 0.002569 -0.009205 0Cu 2dxz -0.010253 -0.012961 0.018053 -0.012556 0.003018 0.007722 0Cu 2dyz -0.032495 -0.028676 0.012765 -0.002154 -0.001722 0.007015 0Cu 2dx2y2 -0.009658 -0.015397 -0.004224 -0.003681 -0.011368 0.002940 0Cu 2dxy -0.013981 -0.010987 0.009242 -0.000914 0.002072 -0.010060 0Cu 3dz2 0.086245 0.176157 -0.017557 -0.052436 -0.099074 0.019944 0Cu 3dxz -0.044559 -0.060140 0.011945 -0.060916 -0.112364 -0.022014 0Cu 3dyz 0.085294 0.425204 -0.044237 0.076588 -0.039222 0.003556 0Cu 3dx2y2 0.026703 0.040138 0.005705 0.081134 0.165059 -0.004094 0Cu 3dxy 0.043334 0.131309 0.027038 0.071685 0.079821 -0.092697 0Cu 4pz 0.005444 -0.230831 -0.110107 0.008749 0.089455 0.096424 0Cu 4px 0.079893 -0.065026 0.437276 -0.045506 0.025493 0.189041 0Cu 4py 0.039838 0.058974 -0.114421 -0.034570 0.040733 -0.589442 0Cu 4dz2 -0.046390 0.180668 -0.258377 0.314167 -0.100407 0.031093 0Cu 4dxz -0.156541 -0.034449 -0.302383 0.199860 -0.124615 0.181324 0Cu 4dyz -0.312774 0.086140 -0.364270 0.495241 0.114548 0.173554 0Cu 4dx2y2 0.018675 0.042919 0.626662 -0.464766 0.270714 -0.204156 0Cu 4dxy -0.099581 0.137469 0.349636 -0.311417 0.074750 -0.294765 0Cu 1f0 -0.001080 -0.001180 0.002127 0.001709 0.001274 -0.000614 0Cu 1f+1 0.001215 0.002410 0.000042 0.000454 0.000298 -0.000737 0Cu 1f-1 0.003577 0.002564 0.002407 0.001522 0.001921 0.003162 0Cu 1f+2 -0.003965 -0.004032 -0.000493 0.001205 0.001027 -0.000775 0Cu 1f-2 0.001901 0.002350 0.003109 0.001365 0.001414 0.002977 0Cu 1f+3 0.001619 0.001633 -0.001930 -0.000436 -0.000513 -0.001443 0Cu 1f-3 -0.000876 -0.001946 0.001306 -0.000224 0.000743 0.003467 1Cu 1s 0.000656 -0.000118 0.006816 0.005430 0.011734 0.003756 1Cu 2s -0.000501 -0.000171 -0.003298 -0.000637 -0.009427 -0.002393 1Cu 3s 0.008066 -0.001880 0.087185 0.072810 0.143983 0.047147 1Cu 4s -0.005645 0.004714 -0.069704 -0.077594 -0.064407 -0.028486 1Cu 5s -0.075651 -0.045411 -0.543813 0.336169 -0.703748 0.003720 1Cu 6s 0.098978 -0.022833 0.098420 0.015253 -0.073275 0.163977 1Cu 1pz 0.040083 -0.001395 -0.009059 -0.012113 0.022256 0.005511 1Cu 1px 0.015830 -0.002608 0.030599 0.017504 -0.016128 -0.010450 1Cu 1py 0.006158 0.005963 -0.008500 -0.013383 -0.000881 0.071308 1Cu 2pz -0.147810 0.003196 0.034614 0.045341 -0.083693 -0.019589 1Cu 2px -0.059028 0.009046 -0.115862 -0.065665 0.058775 0.040252 1Cu 2py -0.022058 -0.021819 0.034628 0.049224 0.004534 -0.272814 1Cu 3pz 0.190403 0.015166 -0.056565 -0.064357 0.121181 0.016066 1Cu 3px 0.082992 -0.006217 0.179074 0.096057 -0.068619 -0.066650 1Cu 3py 0.022934 0.025521 -0.072652 -0.058272 -0.017578 0.432786 1Cu 1dz2 -0.011909 0.018199 -0.019164 -0.038247 0.007981 -0.001251 1Cu 1dxz 0.012869 -0.023965 -0.019188 -0.027431 0.012847 0.003844 1Cu 1dyz 0.032997 0.035972 -0.006211 0.011477 0.005172 0.012384 1Cu 1dx2y2 0.003370 -0.012319 0.002778 0.012853 -0.010605 0.002823 1Cu 1dxy 0.015650 0.007051 -0.015779 0.012768 -0.011850 -0.036618 1Cu 2dz2 0.002227 0.006876 0.020932 0.025169 0.003725 0.007632 1Cu 2dxz -0.007790 0.011976 0.016621 0.012385 0.003685 -0.003382 1Cu 2dyz -0.029946 0.029096 0.011931 0.004553 -0.002063 -0.007515 1Cu 2dx2y2 -0.008618 0.014653 -0.005160 0.004308 -0.011551 -0.007315 1Cu 2dxy -0.016836 0.011469 0.007914 0.001913 0.000074 0.012884 1Cu 3dz2 0.084363 -0.166900 -0.016612 0.054147 -0.083570 -0.037655 1Cu 3dxz -0.044944 0.059589 0.007410 0.064555 -0.109435 0.003618 1Cu 3dyz 0.093921 -0.412283 -0.033160 -0.077924 -0.026198 -0.011441 1Cu 3dx2y2 0.044434 -0.037526 0.010253 -0.085792 0.154604 0.032364 1Cu 3dxy 0.046280 -0.123015 0.030635 -0.075936 0.071207 0.124435 1Cu 4pz 0.020726 -0.242681 0.126266 -0.012173 -0.069711 0.165665 1Cu 4px -0.095346 -0.071929 -0.429557 -0.052762 -0.032117 0.132309 1Cu 4py 0.029567 0.069559 0.114827 -0.060464 -0.004030 -0.290774 1Cu 4dz2 -0.007614 -0.202093 -0.261012 -0.322493 -0.123217 -0.036755 1Cu 4dxz -0.186077 0.030793 -0.300101 -0.204409 -0.131481 -0.203700 1Cu 4dyz -0.267709 -0.115579 -0.396944 -0.516912 0.090765 -0.188916 1Cu 4dx2y2 0.007459 -0.042240 0.603480 0.472662 0.279769 0.173910 1Cu 4dxy -0.121551 -0.144205 0.325127 0.318199 0.057391 0.239397 1Cu 1f0 0.000731 -0.001072 -0.002131 0.001586 -0.001133 -0.000050 1Cu 1f+1 -0.001380 0.002234 -0.000196 0.000466 -0.000446 -0.001121 1Cu 1f-1 -0.003845 0.002384 -0.002531 0.001465 -0.002049 0.002350 1Cu 1f+2 0.003931 -0.003708 0.000630 0.001120 -0.000765 0.000277 1Cu 1f-2 -0.002440 0.001940 -0.003223 0.001194 -0.001685 0.003056 1Cu 1f+3 -0.001139 0.001583 0.001849 -0.000290 0.000556 -0.002235 1Cu 1f-3 0.000400 -0.001822 -0.001256 -0.000253 -0.001007 0.003608 2C 1s 0.001832 -0.000198 0.002395 -0.001102 0.001108 -0.000360 2C 2s 0.007126 0.000714 0.006862 -0.003644 0.003832 0.000245 2C 3s -0.026127 0.000422 -0.107262 0.019733 -0.015602 0.090063 2C 4s -0.246407 0.057534 0.289846 0.093550 -0.348843 -0.596886 2C 5s 0.947575 0.008206 -0.258840 0.477529 -1.031375 -0.517947 2C 1pz -0.026240 0.006809 -0.042288 -0.008623 -0.036510 0.048555 2C 1px 0.095549 0.093189 0.010452 0.026407 0.010243 0.041927 2C 1py -0.014706 0.023238 -0.024565 0.016498 -0.005807 0.014294 2C 2pz -0.218971 -0.201946 0.168701 0.013068 0.179299 0.097300 2C 2px -0.060592 0.151307 -0.172799 -0.122918 0.273237 0.149584 2C 2py -0.008537 0.346194 -0.094152 0.284090 -1.176603 -1.069535 2C 3pz 0.269897 0.016534 -0.091415 0.076117 -0.312894 -0.158370 2C 3px 0.187420 0.183162 -0.091393 0.124150 -0.138187 -0.086339 2C 3py 0.077238 0.013106 -0.012558 0.073609 -0.053772 0.060769 2C 1dz2 -0.048947 -0.069078 0.033372 -0.035019 0.116005 0.074255 2C 1dxz -0.009816 -0.001083 0.008440 -0.019120 0.113731 0.078711 2C 1dyz 0.023385 0.023749 0.008362 0.025506 -0.091541 -0.100659 2C 1dx2y2 -0.013446 -0.009163 0.002888 0.004333 0.020569 0.027766 2C 1dxy -0.021138 0.031081 -0.016871 0.009650 -0.034514 -0.043596 2C 2dz2 -0.100957 -0.076059 -0.034789 0.196389 -0.338001 -0.348718 2C 2dxz 0.186804 0.364375 -0.137918 0.069537 -0.679299 -0.542458 2C 2dyz 0.003029 0.101012 0.027387 -0.093629 0.290981 0.290196 2C 2dx2y2 0.179385 0.147989 -0.033119 -0.072084 0.294926 0.119376 2C 2dxy -0.161498 -0.416676 0.048922 -0.117939 0.304299 0.227122 2C 1f0 0.036684 0.027272 0.000084 -0.003932 0.047563 0.025570 2C 1f+1 -0.031878 -0.036525 0.002047 -0.025833 0.047938 0.042600 2C 1f-1 -0.066300 -0.045921 0.013225 0.012313 -0.028452 -0.039987 2C 1f+2 -0.072397 -0.062163 0.008216 -0.012332 0.033824 0.012146 2C 1f-2 0.002857 0.026696 0.002646 -0.007568 -0.008665 -0.034415 2C 1f+3 0.037107 0.070690 -0.001507 -0.000818 -0.017247 0.001405 2C 1f-3 0.056003 0.024895 -0.008340 -0.000314 0.007048 0.005802 3C 1s -0.001654 -0.000482 0.001206 0.000651 0.001218 0.004559 3C 2s -0.006249 -0.000594 0.004399 0.002068 0.004570 0.012618 3C 3s 0.023543 0.038663 -0.021189 -0.040313 -0.021212 -0.457415 3C 4s 0.205108 -0.103068 -0.146863 0.080190 -0.333539 2.121407 3C 5s -0.945672 -0.264485 -0.310087 -0.684375 -0.909243 0.203317 3C 1pz 0.017239 0.043074 -0.018959 -0.002180 0.005892 -0.071514 3C 1px 0.044655 -0.072217 -0.024705 -0.032612 -0.031788 -0.016066 3C 1py 0.011088 -0.051366 -0.004834 0.008083 0.025236 0.185118 3C 2pz -0.020366 0.334838 -0.225859 -0.236017 -1.190122 1.360626 3C 2px 0.118874 -0.182271 0.101058 -0.126404 -0.124897 0.603018 3C 2py -0.178751 0.169642 0.117061 -0.109429 -0.208041 -0.520726 3C 3pz -0.077788 0.016896 -0.080590 -0.076955 -0.034962 -0.045389 3C 3px 0.001397 -0.175830 -0.070771 -0.049747 0.037393 -0.092284 3C 3py 0.337560 0.015702 0.043123 0.150502 0.318473 -0.240310 3C 1dz2 -0.038949 0.039296 -0.010748 -0.001887 -0.078077 0.039035 3C 1dxz -0.014699 -0.008075 0.025394 -0.005474 0.004449 0.035205 3C 1dyz 0.019066 -0.045625 0.017288 0.012264 0.110318 -0.131872 3C 1dx2y2 -0.024572 0.030655 0.001052 -0.049519 -0.128416 0.079795 3C 1dxy -0.013826 0.032896 -0.015585 0.003529 -0.000911 -0.054656 3C 2dz2 0.143482 -0.221841 0.099780 -0.103841 0.001645 -0.167644 3C 2dxz -0.045498 0.360489 -0.037377 0.057293 -0.332322 0.060030 3C 2dyz -0.080647 0.076191 -0.057418 -0.118297 -0.370732 0.171388 3C 2dx2y2 0.015403 -0.133811 0.072830 0.228008 0.739947 -0.805127 3C 2dxy -0.121566 0.347913 0.096456 0.063226 -0.171155 0.119279 3C 1f0 -0.059327 0.060190 0.021391 0.026774 0.017382 -0.076665 3C 1f+1 -0.029054 -0.035955 0.009357 0.011252 0.001315 0.000451 3C 1f-1 0.041273 -0.060494 -0.010230 -0.005131 0.057463 -0.001823 3C 1f+2 -0.016642 -0.008686 0.016059 -0.005050 0.026532 -0.086901 3C 1f-2 0.007280 0.026577 -0.002686 0.003461 0.014174 -0.001233 3C 1f+3 -0.032902 0.063859 0.009395 0.017773 -0.002624 0.007912 3C 1f-3 0.004760 0.001804 -0.006736 -0.024488 -0.045083 0.059820 4C 1s 0.011022 -0.001457 -0.004837 0.003216 -0.004468 -0.011397 4C 2s 0.037787 -0.002339 -0.018440 0.010382 -0.016844 -0.033836 4C 3s -0.206072 0.028298 0.118856 -0.144807 0.298001 0.363563 4C 4s -0.387319 -0.259913 0.357601 0.296354 -0.708506 -0.604904 4C 5s -1.041244 0.075427 1.288810 -0.134739 0.597812 0.778040 4C 1pz -0.071627 -0.042010 0.051955 -0.037224 0.135787 0.126371 4C 1px 0.046047 0.020005 0.010754 -0.047099 0.003505 -0.005386 4C 1py -0.019857 0.000299 0.022557 -0.026798 0.024041 0.086743 4C 2pz -0.029846 0.252878 0.174378 0.284863 -0.682880 -0.671026 4C 2px -0.775236 -0.564149 -0.106618 -0.164146 0.009073 -0.067890 4C 2py -0.311805 -0.138683 0.088805 0.088000 -0.290701 -0.520652 4C 3pz 0.741040 0.326661 0.316393 0.418106 -0.552285 0.048179 4C 3px 0.001104 -0.375570 0.172996 -0.491258 0.029563 0.041066 4C 3py 0.517791 0.219517 0.183621 0.133188 -0.807415 -0.334243 4C 1dz2 0.007099 0.019562 0.011146 0.001142 -0.051821 -0.063793 4C 1dxz -0.018481 -0.015343 0.022690 0.030063 0.002379 -0.005932 4C 1dyz -0.011852 -0.012935 0.016984 0.007875 -0.002514 -0.028371 4C 1dx2y2 0.055338 0.017248 -0.014018 0.025863 -0.033571 -0.004691 4C 1dxy 0.014016 0.007234 -0.006174 -0.004013 -0.031230 -0.026580 4C 2dz2 0.336984 -0.008640 0.106398 -0.014911 0.486014 0.300059 4C 2dxz -0.007187 -0.202824 -0.198029 -0.274980 0.316020 0.094858 4C 2dyz 0.233793 -0.006210 0.029356 -0.055922 0.054174 0.038027 4C 2dx2y2 -0.349201 -0.064321 -0.017959 0.117625 -0.342177 -0.163323 4C 2dxy -0.225159 0.072290 -0.098702 -0.030396 -0.235426 -0.168614 4C 1f0 -0.040339 -0.082096 0.020993 -0.026613 0.122640 0.083924 4C 1f+1 0.036300 0.008928 -0.000483 -0.009894 0.071835 0.030619 4C 1f-1 0.000814 -0.009995 0.000651 -0.007739 0.022661 0.043150 4C 1f+2 -0.030700 -0.023877 0.010689 -0.015981 0.096503 0.063681 4C 1f-2 0.015957 0.033819 -0.018613 -0.009703 0.007626 0.026947 4C 1f+3 0.038413 0.050688 -0.002146 0.002359 0.009337 -0.003910 4C 1f-3 0.033741 0.023046 -0.009677 0.022834 -0.055792 -0.030512 5C 1s -0.011351 0.000343 0.000069 -0.002624 -0.005333 0.011661 5C 2s -0.039050 0.002662 -0.000045 -0.009340 -0.019257 0.029611 5C 3s 0.204173 -0.081313 0.084103 0.175141 0.292102 -0.006866 5C 4s 0.495804 0.115882 -0.461679 -0.608713 -0.568083 -0.803000 5C 5s 1.110882 -0.029387 -0.019477 -0.028173 0.917784 -0.259628 5C 1pz 0.025907 -0.010232 0.035696 0.036757 0.015343 -0.062579 5C 1px 0.043233 -0.044318 -0.028828 -0.054311 0.046124 -0.096874 5C 1py -0.057048 0.036674 -0.024294 -0.031538 -0.126655 0.138390 5C 2pz 0.203725 -0.175218 -0.318943 -0.234322 -0.249649 0.598598 5C 2px -0.137711 0.652210 0.271166 0.410889 -0.181008 0.713787 5C 2py -0.303423 0.051141 0.297314 0.210598 0.606829 -1.071572 5C 3pz -0.438118 -0.165896 -0.043585 -0.291862 -0.548507 0.390995 5C 3px -0.338849 0.344559 -0.036285 -0.323597 -0.399260 0.352437 5C 3py 0.666761 0.282093 0.158752 0.460440 0.188425 -0.452016 5C 1dz2 0.044380 -0.002810 0.002746 0.000891 0.048371 -0.067402 5C 1dxz 0.031210 -0.005502 -0.010641 0.014889 0.031414 -0.007318 5C 1dyz 0.000380 0.012682 -0.000730 0.001151 0.015729 -0.099604 5C 1dx2y2 -0.024311 0.003415 0.010259 -0.007444 0.016879 -0.052411 5C 1dxy -0.008854 -0.013812 0.001529 -0.002566 0.023749 -0.062183 5C 2dz2 -0.107948 0.035515 0.032096 0.040328 -0.090975 0.105621 5C 2dxz -0.214864 -0.086978 0.239574 0.113570 0.393953 -0.244173 5C 2dyz 0.080849 -0.027630 -0.026025 0.105861 0.164311 0.248382 5C 2dx2y2 0.305551 0.159498 -0.125362 -0.077414 -0.448079 0.202965 5C 2dxy 0.268836 -0.140742 -0.228344 -0.261473 -0.421839 0.354352 5C 1f0 -0.013240 0.028036 -0.001154 0.000114 -0.037423 0.080927 5C 1f+1 -0.016043 0.014171 0.012010 -0.027869 -0.074339 0.103066 5C 1f-1 0.039730 -0.064664 -0.001403 0.020228 0.139542 -0.089245 5C 1f+2 0.011239 -0.048082 -0.002989 -0.017674 0.016763 0.027310 5C 1f-2 0.025054 0.008813 -0.007934 0.017013 0.030995 -0.044336 5C 1f+3 0.002262 -0.055095 0.013018 -0.012071 0.033932 0.026962 5C 1f-3 0.031752 0.004022 0.006597 -0.020466 -0.071071 0.010627 6C 1s -0.010520 -0.001139 0.000110 0.002975 -0.004540 -0.011726 6C 2s -0.037469 -0.005492 0.000013 0.010624 -0.017196 -0.030601 6C 3s 0.227979 0.115822 0.082176 -0.179909 0.288084 0.045789 6C 4s 0.383707 -0.170705 -0.458531 0.565911 -0.599477 0.677011 6C 5s 1.073753 0.057395 -0.037474 -0.043534 0.900361 0.227565 6C 1pz -0.026462 -0.016371 -0.036020 0.036074 -0.012534 -0.065901 6C 1px -0.038943 -0.049402 0.031440 -0.050588 -0.041447 -0.094227 6C 1py 0.062160 0.048453 0.024003 -0.034809 0.119439 0.151159 6C 2pz -0.203948 -0.146406 0.309718 -0.216489 0.217070 0.629033 6C 2px 0.039112 0.663681 -0.253744 0.397263 0.154197 0.711884 6C 2py 0.300989 0.010657 -0.290863 0.195052 -0.546989 -1.122336 6C 3pz 0.466073 -0.113201 0.047947 -0.293013 0.535667 0.519467 6C 3px 0.309850 0.378047 0.070260 -0.303847 0.354913 0.260474 6C 3py -0.617028 0.212012 -0.172087 0.436230 -0.151179 -0.526623 6C 1dz2 0.046597 0.008105 0.002925 -0.003968 0.046362 0.085691 6C 1dxz 0.036590 0.008898 -0.009415 -0.015464 0.030765 -0.005322 6C 1dyz -0.009733 -0.014070 0.000049 -0.000739 0.009612 0.096136 6C 1dx2y2 -0.026302 -0.002856 0.010047 0.008589 0.014442 0.049888 6C 1dxy -0.014674 0.013330 -0.000447 0.004245 0.018357 0.043686 6C 2dz2 -0.124232 -0.032611 0.039052 -0.039340 -0.072152 -0.033642 6C 2dxz -0.191259 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-0.047813 0.519918 0.618275 -0.086381 0.253310 32O 1dz2 0.005126 -0.002971 -0.001655 -0.000964 0.000567 0.001066 32O 1dxz -0.005051 0.003183 0.001700 -0.000043 0.001032 0.002771 32O 1dyz 0.012788 -0.004707 -0.001156 -0.000151 0.000938 -0.003048 32O 1dx2y2 -0.002337 0.001208 -0.001977 -0.000899 -0.001323 -0.002669 32O 1dxy 0.004606 -0.001167 -0.004492 -0.002002 -0.000824 0.005102 32O 2dz2 -0.072903 0.006945 -0.479657 -0.512163 0.073188 -0.063396 32O 2dxz -0.078895 0.098343 -0.244413 -0.295504 0.074812 -0.046706 32O 2dyz 0.012700 0.007767 0.175346 0.159590 -0.010623 0.013002 32O 2dx2y2 -0.030370 0.036377 -0.236204 -0.194878 -0.015940 -0.101669 32O 2dxy -0.117405 0.054913 -0.390402 -0.382092 0.025924 0.027524 32O 1f0 0.000396 0.000840 0.021920 0.023644 -0.001222 0.005999 32O 1f+1 -0.004762 0.001968 -0.014821 -0.016454 0.000605 -0.003603 32O 1f-1 -0.020633 0.012263 0.026449 0.027810 -0.003857 0.004046 32O 1f+2 0.001369 -0.001407 -0.010710 -0.010171 -0.001128 -0.003903 32O 1f-2 0.037320 -0.019949 0.009954 0.017318 -0.002420 0.003763 32O 1f+3 -0.001605 0.000386 0.007058 0.008923 -0.003067 0.000188 32O 1f-3 -0.016404 0.009523 0.003088 0.001151 -0.001391 0.005923 33O 1s 0.002001 0.000195 0.002280 -0.004045 -0.003217 0.001411 33O 2s 0.003678 0.002928 0.007550 -0.013083 -0.009432 0.004526 33O 3s 0.012931 -0.058577 -0.040375 0.064814 0.028362 -0.012441 33O 4s -0.145595 0.289332 0.009626 0.033482 0.108696 -0.126695 33O 5s 0.154400 0.147763 -0.464681 0.400436 0.963084 -0.153980 33O 1pz 0.022804 0.046275 0.028997 -0.016410 -0.016809 0.047195 33O 1px 0.029595 -0.018026 0.040366 -0.001565 0.015477 -0.008350 33O 1py 0.023384 0.072793 0.061038 -0.012322 0.131422 -0.028163 33O 2pz -0.048789 0.035812 -0.049732 0.085248 0.240990 -0.189797 33O 2px 0.009516 -0.057898 0.017823 -0.078956 -0.128960 0.079389 33O 2py -0.027337 -0.041326 -0.072671 0.040182 -0.065992 -0.019700 33O 3pz 0.267261 0.279730 -0.327101 0.260008 -0.046211 0.031459 33O 3px 0.156152 -0.097828 0.375994 -0.162287 -0.140463 0.103863 33O 3py 0.288873 0.211666 0.066782 0.038556 -0.167417 0.161765 33O 1dz2 0.008915 -0.005455 0.001357 -0.000581 0.002736 -0.002830 33O 1dxz -0.007059 0.000810 0.004186 -0.000559 0.004307 -0.003846 33O 1dyz 0.007858 -0.006776 -0.003599 0.004055 0.000821 -0.008379 33O 1dx2y2 -0.000108 0.002815 0.000297 -0.000536 -0.004534 0.004588 33O 1dxy -0.004299 0.000905 0.000433 0.001208 0.004256 -0.001643 33O 2dz2 0.126135 -0.078222 0.086428 0.001699 0.074074 0.063743 33O 2dxz -0.107441 -0.075392 0.142073 -0.068976 -0.035896 -0.029908 33O 2dyz 0.078690 -0.055019 0.025200 0.048893 0.110539 -0.026733 33O 2dx2y2 0.004092 0.005446 -0.098862 0.002493 -0.149541 0.056540 33O 2dxy -0.090952 -0.085532 -0.020153 -0.008888 0.012360 -0.050902 33O 1f0 0.003950 -0.000588 0.000280 -0.002051 0.007527 -0.003178 33O 1f+1 0.005959 -0.006441 -0.000589 0.001337 -0.005484 0.007658 33O 1f-1 0.003675 -0.001855 -0.001509 0.001183 0.004577 -0.009781 33O 1f+2 -0.006849 0.002665 0.002767 0.000322 0.002770 -0.000203 33O 1f-2 0.001040 -0.001159 0.001445 -0.000701 0.000344 0.001698 33O 1f+3 -0.003633 0.005380 0.000251 0.002895 0.013012 -0.006960 33O 1f-3 0.000655 -0.001346 -0.002542 -0.000122 -0.004677 0.001580 34O 1s 0.000479 -0.003377 0.001333 0.001696 -0.004240 0.004514 34O 2s 0.002899 -0.008342 0.003370 0.006060 -0.012454 0.014658 34O 3s -0.024883 -0.008890 -0.009103 -0.051756 0.045466 -0.081120 34O 4s 0.034184 0.340350 -0.044521 0.167306 0.074321 0.127354 34O 5s -0.442730 0.147641 0.309873 -0.298363 0.637731 0.636281 34O 1pz 0.014858 0.065881 0.013187 0.026413 0.137521 -0.008328 34O 1px 0.007110 0.018704 -0.009637 0.001015 -0.005132 0.024815 34O 1py 0.004158 -0.017978 -0.044837 0.005507 -0.001878 0.075201 34O 2pz -0.015034 -0.047991 0.008739 -0.026360 -0.103164 0.054999 34O 2px -0.041069 0.165635 0.011961 0.039482 0.157415 0.056582 34O 2py 0.011640 -0.036646 0.041554 0.007076 -0.105749 -0.184920 34O 3pz -0.235942 0.206699 -0.021801 0.013085 -0.096154 -0.211235 34O 3px -0.322223 0.243285 0.006006 0.113277 -0.174336 0.353563 34O 3py 0.390408 -0.209525 -0.128530 -0.021259 0.053247 0.256319 34O 1dz2 0.006556 0.000278 0.001170 0.001002 0.003430 0.000262 34O 1dxz -0.001024 -0.005252 0.002777 0.000346 -0.003468 0.000274 34O 1dyz 0.000219 0.003016 -0.000144 0.001215 -0.000065 -0.004953 34O 1dx2y2 -0.001998 0.000924 0.002949 0.002171 -0.002886 -0.011626 34O 1dxy 0.007718 0.004429 -0.001665 0.001812 0.000796 -0.001740 34O 2dz2 0.132618 0.017996 0.016426 0.017344 0.089448 0.052845 34O 2dxz -0.034484 0.028648 0.078233 0.001741 0.085443 -0.027161 34O 2dyz -0.055785 0.063263 -0.017491 0.048057 -0.090756 -0.008735 34O 2dx2y2 -0.097175 0.099361 -0.013277 0.052406 -0.055966 -0.039021 34O 2dxy 0.151447 0.010232 -0.080736 0.085376 -0.151794 0.049375 34O 1f0 0.003642 0.000023 0.000884 0.000447 -0.001523 -0.001918 34O 1f+1 -0.003526 -0.010591 0.002645 -0.000214 -0.014609 -0.009546 34O 1f-1 -0.002158 -0.000473 -0.000720 -0.000083 -0.000889 0.001115 34O 1f+2 0.000180 -0.000708 0.002679 0.001521 -0.000197 0.001348 34O 1f-2 0.004102 0.001143 0.000670 -0.001617 0.003697 -0.005673 34O 1f+3 -0.004100 -0.003250 -0.000427 -0.003901 0.002510 0.007129 34O 1f-3 0.002996 0.004934 0.001847 0.003769 0.001561 0.002293 35O 1s -0.005310 0.003224 0.001331 0.000956 -0.005161 0.001968 35O 2s -0.014709 0.008904 0.005436 0.003645 -0.014770 0.006193 35O 3s 0.025974 -0.016310 -0.053744 -0.028056 0.040414 -0.016132 35O 4s 0.262758 -0.185348 0.245577 0.073602 0.252095 -0.197422 35O 5s 1.072368 -0.069381 -0.492938 -0.093086 0.692822 0.103344 35O 1pz -0.038400 0.028616 0.019226 0.030921 0.007902 0.045885 35O 1px 0.015552 0.010896 0.003593 -0.018000 -0.010903 0.002574 35O 1py -0.025649 -0.033377 -0.008493 0.043779 0.020278 0.034671 35O 2pz 0.081773 -0.033280 -0.035316 0.009727 0.062640 -0.101430 35O 2px 0.183318 -0.073471 0.057401 0.041580 0.221640 -0.113037 35O 2py 0.144344 -0.019266 0.033886 -0.044344 0.111365 -0.116408 35O 3pz 0.395975 -0.344289 -0.081837 -0.142716 -0.124078 0.038586 35O 3px 0.636115 -0.352546 -0.414987 -0.324722 0.084416 -0.132032 35O 3py 0.513369 -0.528709 -0.148866 -0.114187 -0.337089 0.266988 35O 1dz2 -0.003125 0.001724 0.001846 0.003234 -0.000729 -0.001218 35O 1dxz -0.002319 0.003917 0.001488 0.001769 -0.001620 0.003110 35O 1dyz -0.007582 0.004883 0.001721 -0.001309 0.003818 -0.008116 35O 1dx2y2 0.007636 -0.004608 -0.003543 0.000267 -0.002606 0.003115 35O 1dxy 0.000242 0.002051 -0.001681 -0.002655 -0.005507 -0.000223 35O 2dz2 -0.129243 0.094557 0.037025 0.073158 -0.057650 0.026225 35O 2dxz 0.139034 0.020381 -0.007935 0.035186 0.053555 0.074500 35O 2dyz -0.053022 0.132238 -0.009028 0.005249 0.143222 -0.054276 35O 2dx2y2 0.119294 -0.030809 -0.088387 -0.045630 -0.033800 -0.024557 35O 2dxy 0.189141 -0.089401 -0.065853 -0.062739 -0.088956 0.099451 35O 1f0 -0.000267 0.002128 0.002389 -0.001433 -0.001071 0.003998 35O 1f+1 -0.002666 0.005563 -0.001386 0.000431 0.004369 -0.000393 35O 1f-1 -0.001192 0.001506 0.000049 0.003128 0.000302 -0.001388 35O 1f+2 -0.001520 0.000817 -0.002030 0.003862 0.004071 -0.000584 35O 1f-2 0.002691 -0.002128 -0.001790 0.001919 -0.003327 -0.003909 35O 1f+3 0.000861 0.001415 -0.001720 -0.002385 0.000003 -0.001811 35O 1f-3 -0.003957 0.001903 -0.002434 -0.004016 -0.012442 0.007626 414 415 416 417 418 419 2.52125 2.52416 2.52550 2.52955 2.55245 2.56898 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.001002 -0.001442 -0.001557 0.002980 0.006483 0.006201 0Cu 2s -0.000973 0.000899 0.001661 -0.002023 -0.004381 -0.004482 0Cu 3s 0.012018 -0.018138 -0.018398 0.037195 0.080865 0.076885 0Cu 4s -0.003251 0.011118 0.006172 -0.021336 -0.055454 -0.048802 0Cu 5s -0.133091 0.058401 -0.058912 -0.205678 -0.248894 -0.078860 0Cu 6s 0.077383 0.005858 -0.014762 0.061110 0.421914 0.220889 0Cu 1pz 0.110787 -0.003016 -0.010380 0.052157 0.027830 -0.008839 0Cu 1px 0.038414 0.005792 0.027211 0.001538 -0.098812 0.032278 0Cu 1py -0.015931 -0.013679 -0.085398 0.008291 -0.013776 -0.002383 0Cu 2pz -0.422941 0.010351 0.044561 -0.196836 -0.104656 0.033891 0Cu 2px -0.146687 -0.022246 -0.101988 -0.005784 0.377658 -0.123584 0Cu 2py 0.061949 0.050272 0.324718 -0.027418 0.049583 0.008017 0Cu 3pz 0.665201 -0.007395 -0.112573 0.291449 0.152383 -0.055429 0Cu 3px 0.230400 0.035902 0.144955 0.007781 -0.600618 0.198200 0Cu 3py -0.105395 -0.061597 -0.501687 0.006598 -0.050577 -0.001845 0Cu 1dz2 -0.029460 0.005182 -0.010831 0.021218 0.001402 0.019376 0Cu 1dxz 0.038969 0.026658 0.002367 -0.008615 0.002470 0.027705 0Cu 1dyz -0.024654 0.042548 -0.009809 0.021594 0.009143 0.005297 0Cu 1dx2y2 0.002319 0.021784 -0.005545 -0.006495 0.016416 -0.036617 0Cu 1dxy 0.001884 0.019269 0.023930 0.015029 -0.034535 -0.014335 0Cu 2dz2 0.009519 0.004781 0.004524 -0.001514 0.013122 0.002136 0Cu 2dxz -0.017736 -0.020277 -0.007729 0.009057 0.020123 0.002364 0Cu 2dyz -0.006321 -0.000163 0.006642 0.012776 -0.006311 0.001448 0Cu 2dx2y2 -0.004867 -0.007617 0.013790 -0.000221 -0.044347 -0.006036 0Cu 2dxy -0.017274 -0.003568 -0.012368 -0.001890 0.008951 -0.004063 0Cu 3dz2 0.112489 -0.055119 0.020504 -0.124027 -0.091888 -0.119979 0Cu 3dxz -0.103037 -0.032066 0.049614 -0.002545 -0.125230 -0.167028 0Cu 3dyz 0.200562 -0.230249 0.004956 -0.196380 -0.018951 -0.036177 0Cu 3dx2y2 0.024992 -0.081875 -0.050987 0.038136 0.165067 0.238013 0Cu 3dxy 0.115078 -0.090721 -0.083348 -0.055804 0.142751 0.102188 0Cu 4pz -0.830400 0.088215 0.041620 -0.448719 -0.242261 0.110205 0Cu 4px -0.218999 -0.015023 -0.193009 0.018428 0.778805 -0.250870 0Cu 4py -0.060179 0.023572 0.766657 -0.078386 -0.005422 -0.050710 0Cu 4dz2 -0.111205 -0.218016 0.031182 -0.159672 -0.127652 0.113644 0Cu 4dxz -0.039927 0.053677 0.081806 -0.033984 -0.216252 0.181380 0Cu 4dyz -0.369507 -0.676013 0.142199 -0.395396 0.137461 0.045159 0Cu 4dx2y2 0.064534 -0.053800 0.100755 0.040377 0.440383 -0.278038 0Cu 4dxy -0.139241 -0.306628 0.262006 -0.006000 -0.094230 -0.151034 0Cu 1f0 -0.001608 0.000273 0.003138 -0.003093 0.002865 0.002496 0Cu 1f+1 0.002250 0.002892 -0.002762 -0.001699 -0.000057 -0.001054 0Cu 1f-1 -0.001774 0.001522 -0.004085 -0.007712 0.002072 0.000922 0Cu 1f+2 -0.003587 -0.003437 0.007768 0.001991 0.004156 -0.001250 0Cu 1f-2 -0.002624 0.003744 0.001411 -0.002703 0.003611 0.000450 0Cu 1f+3 0.001825 0.000026 -0.004769 0.000800 -0.002396 -0.002755 0Cu 1f-3 0.000143 -0.000311 0.001358 -0.002618 0.001886 -0.001235 1Cu 1s 0.001708 -0.000751 -0.001095 0.002289 0.006655 -0.005588 1Cu 2s -0.000881 0.000799 0.001328 -0.001822 -0.004898 0.004416 1Cu 3s 0.021788 -0.008885 -0.012659 0.028116 0.082322 -0.068642 1Cu 4s -0.014837 0.002004 0.003393 -0.013129 -0.052955 0.040787 1Cu 5s -0.114871 0.062733 -0.058214 -0.207533 -0.271611 0.087066 1Cu 6s -0.011033 -0.036748 0.045148 0.069991 0.425804 -0.220224 1Cu 1pz 0.013889 0.072125 -0.011633 -0.091340 -0.027536 -0.009273 1Cu 1px 0.008948 0.019230 -0.040038 -0.013880 0.097034 0.034988 1Cu 1py 0.004403 0.010802 0.105870 -0.010270 0.012436 -0.004561 1Cu 2pz -0.056232 -0.275564 0.040184 0.346815 0.103389 0.035364 1Cu 2px -0.034804 -0.073565 0.150946 0.053007 -0.370563 -0.133939 1Cu 2py -0.019515 -0.040135 -0.402118 0.035361 -0.044379 0.016472 1Cu 3pz 0.114036 0.436197 -0.027316 -0.531202 -0.149343 -0.056266 1Cu 3px 0.059795 0.116761 -0.222369 -0.082734 0.587364 0.214957 1Cu 3py 0.055793 0.055149 0.617641 -0.023786 0.041890 -0.016651 1Cu 1dz2 0.013101 0.029940 -0.019057 0.005940 0.003248 -0.019129 1Cu 1dxz -0.039020 -0.016191 0.018727 0.015065 0.004095 -0.026822 1Cu 1dyz -0.017735 0.045525 -0.008135 0.017939 0.008923 -0.003149 1Cu 1dx2y2 -0.021747 0.007188 0.000398 0.003461 0.014226 0.037688 1Cu 1dxy -0.002688 0.014750 0.014061 0.018378 -0.034404 0.013005 1Cu 2dz2 -0.006494 -0.002708 0.008316 0.004629 0.013085 -0.001662 1Cu 2dxz 0.023329 0.002889 -0.016924 -0.004559 0.020907 -0.002888 1Cu 2dyz 0.008920 0.013278 0.000134 0.009822 -0.005495 -0.001643 1Cu 2dx2y2 0.010829 0.001893 0.008593 -0.005026 -0.045152 0.005007 1Cu 2dxy 0.004666 0.011142 -0.011408 -0.008503 0.007353 0.005333 1Cu 3dz2 -0.047491 -0.153073 0.045760 -0.066289 -0.100885 0.114568 1Cu 3dxz 0.082534 0.066825 0.016197 -0.053853 -0.137809 0.163256 1Cu 3dyz 0.027665 -0.333712 0.042103 -0.140144 -0.022050 0.026415 1Cu 3dx2y2 0.057303 -0.058145 -0.051579 0.013403 0.181569 -0.234790 1Cu 3dxy -0.016209 -0.161369 -0.028579 -0.023910 0.148285 -0.099289 1Cu 4pz 0.011841 -0.509332 0.138109 0.654783 0.232249 0.114551 1Cu 4px -0.026296 -0.101580 0.273766 0.028731 -0.756324 -0.274452 1Cu 4py -0.187541 -0.183878 -0.790554 0.184839 0.017366 -0.026112 1Cu 4dz2 0.127310 -0.081118 -0.016493 -0.250745 -0.127872 -0.135640 1Cu 4dxz -0.010326 0.061732 0.033991 -0.033094 -0.204747 -0.184072 1Cu 4dyz 0.513131 -0.203859 -0.045716 -0.656611 0.133796 -0.078136 1Cu 4dx2y2 0.084016 -0.055709 0.139519 0.060929 0.437770 0.283216 1Cu 4dxy 0.360212 -0.026249 0.209625 -0.162240 -0.105409 0.138083 1Cu 1f0 0.000372 -0.001044 -0.002792 0.003666 -0.002791 0.002234 1Cu 1f+1 0.004553 0.000874 0.001236 -0.000362 0.000146 -0.001044 1Cu 1f-1 0.004942 0.000473 0.004095 0.006432 -0.001956 0.000874 1Cu 1f+2 -0.006669 -0.002396 -0.005536 0.001269 -0.004048 -0.001561 1Cu 1f-2 0.002743 -0.003423 -0.000644 0.002381 -0.003606 0.000082 1Cu 1f+3 0.001455 0.001732 0.003615 -0.001812 0.002481 -0.002448 1Cu 1f-3 0.000632 0.000907 -0.000694 0.002082 -0.001850 -0.001294 2C 1s -0.002850 -0.003334 0.000711 0.001614 0.000919 0.000184 2C 2s -0.008724 -0.008471 0.001545 0.004902 0.002947 0.000094 2C 3s 0.289386 0.382569 -0.016949 -0.122771 -0.290836 -0.022971 2C 4s -1.238965 -2.077394 0.102627 0.309595 1.450648 0.135218 2C 5s 0.389519 -1.337622 0.095511 -0.563640 -0.190806 -0.008241 2C 1pz 0.128456 0.172384 -0.004786 0.017535 -0.065308 0.057356 2C 1px -0.038379 0.113508 -0.030692 -0.111879 0.000173 -0.137956 2C 1py 0.030332 -0.008991 0.002043 -0.098290 -0.089140 -0.059804 2C 2pz -0.291653 -0.548768 -0.214714 0.236924 0.632231 0.259244 2C 2px 0.243640 0.394856 0.686618 0.191342 0.031600 -0.181114 2C 2py -0.988437 -1.776297 0.294907 -0.361497 0.395963 -0.241221 2C 3pz -0.093702 -0.411076 -0.034656 -0.216979 0.043479 -0.124153 2C 3px 0.035943 -0.232834 0.157969 0.191346 0.035406 0.284657 2C 3py 0.187577 -0.116747 0.050661 0.006511 -0.092801 0.105664 2C 1dz2 0.063464 0.055221 -0.023511 0.069863 0.004499 0.042383 2C 1dxz 0.037514 0.120769 0.031636 0.003762 0.008172 -0.019164 2C 1dyz -0.095515 -0.154676 -0.005288 -0.014927 0.057348 0.001435 2C 1dx2y2 0.019462 0.010656 -0.007161 -0.022735 -0.038636 0.010409 2C 1dxy -0.028805 -0.033057 0.071581 -0.039228 -0.012221 -0.057210 2C 2dz2 -0.608364 -0.656727 -0.028982 -0.605315 0.074897 -0.465362 2C 2dxz -0.031423 -0.937118 0.164370 0.351714 0.048567 0.484632 2C 2dyz 0.213239 0.370813 0.073603 0.262964 0.152067 0.097003 2C 2dx2y2 0.194000 -0.001367 0.166064 0.082817 -0.138175 -0.022067 2C 2dxy 0.267673 0.015634 -0.194027 0.394858 0.005969 0.507661 2C 1f0 -0.008788 0.006921 0.033134 -0.053881 -0.024320 -0.078875 2C 1f+1 0.076994 0.073941 -0.034329 0.063310 0.030785 0.074689 2C 1f-1 -0.054128 -0.107755 -0.007012 0.019582 0.049794 0.038042 2C 1f+2 0.009701 -0.065981 -0.000501 -0.015476 -0.060484 0.017547 2C 1f-2 -0.029827 -0.077622 0.016685 -0.004116 0.004783 -0.024451 2C 1f+3 -0.008790 0.013490 0.019065 -0.045215 -0.013575 -0.064216 2C 1f-3 0.008639 0.079826 -0.006679 0.018582 0.044144 -0.007411 3C 1s -0.000834 0.000889 -0.000461 0.000263 0.000621 0.000723 3C 2s -0.000851 0.002314 -0.000793 -0.000592 0.002595 0.003101 3C 3s 0.161729 -0.097362 -0.019518 -0.095696 -0.277860 -0.036391 3C 4s -1.032879 0.735697 0.169368 0.658648 1.361242 0.092513 3C 5s -1.198057 0.989127 -0.013162 0.652518 -0.451543 -0.342057 3C 1pz -0.007284 0.056747 0.061185 0.012492 -0.052973 0.098808 3C 1px -0.001802 0.001329 -0.113307 0.017546 -0.100565 -0.138605 3C 1py -0.103204 0.057957 0.000686 0.079883 0.043401 0.007808 3C 2pz -1.208753 0.660988 0.529678 0.779462 0.305454 0.547604 3C 2px -0.723134 0.545762 0.084462 -0.248427 0.557943 -0.111094 3C 2py -0.071270 -0.070327 0.169040 -0.190936 -0.432081 0.208335 3C 3pz -0.019992 0.099402 -0.158368 0.089132 -0.151004 -0.210212 3C 3px -0.042662 0.167237 0.211608 -0.120118 0.023603 0.257063 3C 3py 0.379252 -0.274919 -0.031271 -0.179143 0.012113 0.058102 3C 1dz2 -0.027966 -0.005526 0.048261 0.034016 0.019003 0.042612 3C 1dxz -0.030585 0.007429 -0.014382 -0.027730 0.054588 -0.042061 3C 1dyz 0.121189 -0.053329 -0.069272 -0.076202 -0.039491 -0.053592 3C 1dx2y2 -0.124607 0.069700 0.031710 0.009835 0.006908 0.015687 3C 1dxy 0.049659 -0.010074 0.052852 0.002633 -0.034283 0.031264 3C 2dz2 0.114137 -0.191045 -0.248302 -0.264983 0.070695 -0.387725 3C 2dxz -0.000207 -0.055327 0.241411 0.112867 0.088782 0.290016 3C 2dyz -0.435076 0.242954 0.534792 0.129981 0.029612 0.507154 3C 2dx2y2 0.835229 -0.471422 -0.017470 -0.339387 -0.064241 0.082278 3C 2dxy -0.009493 -0.079882 -0.655557 0.176896 -0.371169 -0.563991 3C 1f0 0.065273 -0.047467 0.022151 -0.020910 0.000885 0.033213 3C 1f+1 0.010077 -0.050559 -0.045062 -0.028918 0.023304 -0.096390 3C 1f-1 -0.004430 0.029937 -0.021256 0.017496 -0.041476 -0.010046 3C 1f+2 0.058340 -0.035137 -0.007851 -0.040194 -0.026809 -0.024514 3C 1f-2 -0.009046 0.037398 0.011650 0.028205 -0.055598 0.059806 3C 1f+3 0.007595 -0.018332 0.049035 0.030378 0.049896 0.073972 3C 1f-3 -0.061571 0.025540 0.052572 0.030698 -0.001384 0.050629 4C 1s -0.010977 -0.001629 -0.001769 0.004994 0.002166 -0.000131 4C 2s -0.030483 0.001832 -0.005557 0.013178 0.000234 -0.000523 4C 3s 0.129701 -0.295844 0.066661 -0.046318 0.258047 0.024198 4C 4s 0.202377 1.643362 -0.151724 0.064232 -1.407082 -0.079732 4C 5s 0.078744 0.780371 0.061750 0.514786 -0.335628 0.145257 4C 1pz 0.115172 0.079558 0.021220 -0.041993 -0.064305 0.001570 4C 1px 0.043017 -0.026989 -0.016548 0.045146 -0.050710 -0.018788 4C 1py 0.067423 0.071626 0.008219 0.003449 -0.038719 -0.001312 4C 2pz -0.833873 -0.830763 -0.126304 0.267161 0.598824 0.059603 4C 2px -0.005310 0.129272 0.307115 -0.099991 0.317947 0.050450 4C 2py -0.479596 -0.656448 0.052657 0.031345 0.396157 0.013257 4C 3pz 0.137934 -1.360285 0.230733 -0.108590 0.000813 0.250096 4C 3px 0.006563 -0.007683 -0.343044 -0.454608 -0.072890 -0.598692 4C 3py -0.097884 -0.896307 -0.014245 -0.277620 0.163878 -0.113634 4C 1dz2 -0.033022 -0.080823 0.009334 0.037279 0.055171 0.013789 4C 1dxz -0.031400 -0.023489 -0.022992 -0.030102 0.050240 -0.014884 4C 1dyz -0.074420 -0.075902 -0.010746 0.009267 0.090811 0.006653 4C 1dx2y2 -0.060125 0.019401 -0.024919 -0.024564 0.005538 -0.015286 4C 1dxy -0.002006 -0.032384 0.041307 0.057248 -0.012306 0.030934 4C 2dz2 -0.091115 0.453840 -0.309300 -0.230992 -0.200103 -0.325227 4C 2dxz 0.418398 0.092974 0.399835 0.614646 -0.077182 0.427880 4C 2dyz 0.124823 0.602526 -0.073953 0.072804 -0.213702 -0.069507 4C 2dx2y2 -0.017166 -0.421689 0.117677 -0.233077 -0.101364 -0.028347 4C 2dxy 0.351917 -0.092845 0.304583 0.365285 -0.025250 0.462348 4C 1f0 0.066003 0.034081 -0.031153 0.055142 -0.016341 0.062196 4C 1f+1 -0.012348 0.022597 0.029757 -0.002853 -0.013075 -0.039140 4C 1f-1 0.014000 0.062058 -0.019715 -0.030625 -0.000442 -0.024741 4C 1f+2 0.059445 0.078910 0.018152 -0.048600 -0.056964 -0.040910 4C 1f-2 0.034093 0.024546 0.046508 0.028752 -0.004824 0.010895 4C 1f+3 0.034013 0.032344 0.019996 0.000633 0.007734 0.007840 4C 1f-3 -0.103791 -0.063131 0.010727 -0.002580 0.050359 -0.005293 5C 1s -0.008971 -0.008653 0.002931 0.000037 0.002506 -0.002525 5C 2s -0.024855 -0.028097 0.009897 -0.003362 0.001700 -0.008388 5C 3s 0.173908 0.356383 -0.133409 0.144523 0.198455 0.093566 5C 4s 0.162536 -1.105317 0.291542 -0.810417 -1.097272 -0.179949 5C 5s 1.023407 -0.205340 0.072587 -0.754714 -0.041192 0.197301 5C 1pz 0.068144 0.001630 -0.039046 -0.036624 -0.046145 0.006317 5C 1px 0.072041 -0.003381 0.027081 0.007245 0.014032 -0.013335 5C 1py -0.101474 -0.033422 0.052105 0.010988 0.087416 -0.018155 5C 2pz -0.398405 0.131207 0.209284 0.262598 0.347056 0.039437 5C 2px -0.618593 0.096006 -0.023595 -0.067989 0.250230 0.044644 5C 2py 0.571669 -0.025205 -0.242658 -0.187271 -0.690086 0.048277 5C 3pz -0.619228 0.649152 0.283456 0.055230 0.164583 0.180454 5C 3px -0.469929 0.202818 -0.289897 0.522950 -0.148707 -0.630667 5C 3py 0.550208 -1.139597 -0.133289 -0.189984 0.094178 -0.030747 5C 1dz2 0.051248 -0.005416 -0.063827 0.016294 -0.031806 -0.021618 5C 1dxz -0.011028 0.034297 0.044592 -0.005272 0.019153 0.029035 5C 1dyz 0.043130 -0.008465 0.000442 -0.024910 -0.061509 0.015036 5C 1dx2y2 0.050269 -0.014710 -0.003055 -0.037852 -0.062649 -0.005046 5C 1dxy 0.028328 0.002295 0.058402 -0.037073 -0.035838 0.027245 5C 2dz2 0.067198 -0.163631 -0.256954 0.086828 0.010124 -0.271132 5C 2dxz 0.181183 -0.241080 0.225005 -0.307780 0.245414 0.337151 5C 2dyz -0.181405 0.342677 0.225185 0.046190 0.291430 0.275300 5C 2dx2y2 -0.433026 0.382197 0.423985 -0.038490 0.331957 0.275981 5C 2dxy -0.144954 0.118030 -0.473129 0.486928 -0.221285 -0.438621 5C 1f0 -0.029760 0.010796 0.015674 0.026111 0.000167 -0.007449 5C 1f+1 -0.049823 0.018782 0.019949 0.004396 0.047303 0.029244 5C 1f-1 0.080434 -0.000011 -0.027101 -0.033669 -0.029943 0.006388 5C 1f+2 -0.063236 0.008862 -0.002679 -0.007249 0.024358 -0.014690 5C 1f-2 0.029551 -0.004786 -0.058509 0.016904 -0.077744 -0.037745 5C 1f+3 -0.000995 -0.002801 -0.070808 -0.027145 0.002676 -0.071311 5C 1f-3 -0.046647 0.027114 0.001442 -0.019827 0.023326 -0.019224 6C 1s 0.010773 0.001929 -0.003021 -0.005540 0.002706 0.002208 6C 2s 0.032167 0.002471 -0.005647 -0.019453 0.002136 0.007061 6C 3s -0.317228 0.085152 -0.070365 0.293193 0.198523 -0.069989 6C 4s 0.555320 -0.878644 0.515250 -0.941915 -1.094432 0.086204 6C 5s -0.485970 -1.096117 0.470021 -0.209844 -0.035707 -0.233798 6C 1pz 0.053054 0.063990 -0.003914 0.003697 0.046076 0.006599 6C 1px 0.010447 0.045358 -0.065972 -0.030349 -0.011150 -0.013757 6C 1py -0.079481 -0.061692 0.017597 0.035494 -0.087821 -0.022174 6C 2pz -0.212144 -0.447615 0.101356 -0.122293 -0.358105 0.019345 6C 2px -0.091456 -0.459539 0.345092 0.264947 -0.260516 0.031612 6C 2py 0.325392 0.473079 -0.228329 -0.005066 0.706331 0.075166 6C 3pz 0.216504 -0.856703 -0.087469 0.027405 -0.175354 0.157231 6C 3px -0.153091 -0.491595 0.487682 -0.378680 0.166964 -0.616062 6C 3py -0.611251 1.079769 0.038339 0.258754 -0.081581 -0.051699 6C 1dz2 -0.024034 -0.042872 -0.030838 0.032773 -0.033487 0.019312 6C 1dxz -0.014557 0.034725 0.043400 -0.007606 0.020785 -0.027664 6C 1dyz -0.019401 -0.037718 0.035966 -0.012813 -0.063459 -0.014379 6C 1dx2y2 -0.021665 -0.054272 0.029626 -0.015673 -0.064018 0.000423 6C 1dxy -0.012064 -0.017369 0.081328 -0.028491 -0.035538 -0.028232 6C 2dz2 0.066326 -0.180872 -0.266453 0.098331 0.006550 0.257469 6C 2dxz 0.060989 -0.279265 0.324115 -0.302768 0.257879 -0.335396 6C 2dyz -0.127364 0.377340 0.114796 0.032982 0.304514 -0.247689 6C 2dx2y2 -0.050638 0.592659 0.266741 -0.137239 0.344838 -0.251088 6C 2dxy 0.052715 0.190208 -0.605307 0.465737 -0.238004 0.433326 6C 1f0 -0.017334 -0.033631 0.015292 -0.016818 -0.002281 -0.008429 6C 1f+1 -0.009265 -0.046461 0.019187 0.006355 -0.049319 0.024102 6C 1f-1 0.050089 0.066608 -0.022765 0.002300 0.030118 0.009353 6C 1f+2 -0.012086 -0.049464 0.025689 0.028742 -0.023840 -0.017812 6C 1f-2 0.015871 0.027843 0.037556 -0.025510 0.079424 -0.033425 6C 1f+3 0.027402 0.021307 0.067622 0.014551 -0.000483 -0.072147 6C 1f-3 0.015920 -0.045248 0.011771 0.029729 -0.021564 -0.026815 7C 1s 0.007493 0.008626 -0.002652 -0.000921 0.002078 0.000092 7C 2s 0.015614 0.026925 -0.006973 -0.001123 -0.000035 0.000167 7C 3s 0.166513 -0.260541 -0.009257 -0.069923 0.261254 -0.014824 7C 4s -1.318002 0.715219 0.234311 0.640884 -1.407442 0.047522 7C 5s -0.381432 0.488289 -0.083131 0.714388 -0.339231 -0.091882 7C 1pz 0.113367 0.055806 -0.042313 -0.043553 0.061580 0.005348 7C 1px -0.025041 0.038772 0.010510 -0.049933 0.052244 -0.017633 7C 1py 0.071497 0.015202 -0.019150 -0.060512 0.037338 0.000271 7C 2pz -1.001766 -0.263814 0.342479 0.417271 -0.582638 0.035233 7C 2px 0.074339 -0.109051 -0.313975 0.076301 -0.325937 0.038868 7C 2py -0.671034 -0.063454 0.071658 0.432483 -0.388147 -0.016677 7C 3pz -1.087712 0.834836 -0.053031 0.422084 -0.012712 0.257047 7C 3px 0.304802 0.173575 0.295437 0.292938 0.096838 -0.581483 7C 3py -0.601292 0.462561 0.095935 0.544953 -0.155596 -0.140672 7C 1dz2 0.091836 -0.003590 -0.000065 -0.012694 0.054393 -0.010120 7C 1dxz 0.006278 0.000831 -0.026453 -0.046497 0.049081 0.018874 7C 1dyz 0.089797 0.016117 -0.031248 -0.043599 0.089973 -0.007913 7C 1dx2y2 -0.014056 0.045006 -0.037509 -0.040656 0.004081 0.019926 7C 1dxy 0.064397 0.006702 0.031702 0.034395 -0.010961 -0.034041 7C 2dz2 -0.512408 0.200983 -0.279154 -0.041200 -0.207870 0.330292 7C 2dxz 0.206413 -0.046436 0.425891 0.662872 -0.048080 -0.412479 7C 2dyz -0.480389 0.228294 0.027583 0.314610 -0.215257 0.060717 7C 2dx2y2 0.242098 -0.247145 0.082960 -0.362067 -0.109057 0.023432 7C 2dxy 0.201122 -0.171988 0.356372 0.363307 0.000054 -0.444494 7C 1f0 0.025006 0.026259 0.023591 -0.098017 0.012054 0.067231 7C 1f+1 -0.000177 -0.022860 -0.022343 -0.002807 0.014679 -0.033122 7C 1f-1 0.070631 -0.010049 0.013986 -0.002777 0.001103 -0.023862 7C 1f+2 0.093798 0.014488 -0.039964 -0.012784 0.058173 -0.032831 7C 1f-2 0.005066 -0.000483 -0.048619 -0.044406 0.004399 0.011105 7C 1f+3 0.033379 0.005143 -0.032593 -0.023825 -0.007466 0.008575 7C 1f-3 -0.083237 -0.047410 0.022236 0.068277 -0.049603 -0.010751 8C 1s -0.000463 0.000851 -0.001629 0.000439 0.000766 -0.000511 8C 2s -0.002163 0.000910 -0.003653 0.000656 0.003002 -0.002352 8C 3s -0.023654 -0.181530 0.143306 -0.065920 -0.288061 0.019825 8C 4s 0.102108 1.281684 -0.670550 0.438920 1.398636 -0.014858 8C 5s -0.104357 1.593107 -0.268583 0.315745 -0.453238 0.301432 8C 1pz 0.020758 -0.055954 -0.070336 -0.009511 0.053515 0.091361 8C 1px 0.022444 0.014535 0.104953 -0.025616 0.105869 -0.139465 8C 1py -0.024499 -0.123004 0.080263 -0.048198 -0.046632 -0.000813 8C 2pz -0.378656 -1.490454 0.235972 -0.382840 -0.321108 0.446335 8C 2px 0.261681 -0.780769 0.207451 0.357882 -0.571444 -0.222687 8C 2py 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-0.037473 0.108182 33O 4s 0.116377 -0.040351 0.361723 0.371691 -0.003943 -0.505885 33O 5s -0.359206 0.362804 -0.154254 0.564285 0.572289 0.427610 33O 1pz 0.063537 0.030319 0.005614 -0.008884 0.043045 -0.017928 33O 1px 0.006453 0.080005 -0.031961 -0.036987 0.035349 0.044507 33O 1py -0.112078 0.058400 -0.119139 -0.206858 0.007527 0.175441 33O 2pz -0.118753 -0.003420 0.069649 0.141555 0.013942 -0.027681 33O 2px -0.135536 -0.088394 -0.091344 -0.135174 -0.080215 0.075413 33O 2py 0.085537 -0.048275 0.143288 0.282984 -0.016738 -0.209232 33O 3pz -0.108618 -0.189168 0.032801 -0.312765 0.098427 0.001629 33O 3px 0.270223 0.339180 -0.348930 -0.041395 -0.215492 0.085920 33O 3py -0.157987 0.086112 -0.161288 -0.520781 0.067352 0.327356 33O 1dz2 -0.011242 0.002823 0.004499 -0.003173 0.001602 0.006177 33O 1dxz -0.007022 -0.002989 0.003968 0.001700 0.005121 -0.001795 33O 1dyz -0.003224 0.001345 0.006969 0.002779 0.000182 -0.000313 33O 1dx2y2 0.000443 0.000288 -0.005425 -0.003211 0.000917 0.001076 33O 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0.021752 -0.021843 -0.026658 -0.014285 -0.128161 34O 4s 0.055347 -0.240104 -0.257183 0.267075 -0.278013 0.494842 34O 5s 0.204177 -0.654041 -0.083510 -0.178434 0.533435 -0.332725 34O 1pz 0.016968 0.053087 0.227395 -0.066833 0.132828 -0.171154 34O 1px 0.007008 0.047969 -0.031077 0.012726 -0.021567 0.039095 34O 1py -0.041734 0.000799 0.005764 0.018837 -0.075195 0.016590 34O 2pz -0.027968 -0.108757 -0.234695 0.061846 -0.124033 0.183834 34O 2px -0.004130 -0.256721 -0.112138 0.149762 -0.054264 0.070449 34O 2py 0.061559 0.097167 -0.075662 -0.041189 0.068849 0.004721 34O 3pz 0.168395 0.320502 0.407311 -0.265888 0.222141 -0.311197 34O 3px -0.103774 0.165916 0.104236 0.340071 -0.041890 0.110002 34O 3py 0.056945 -0.220122 -0.210744 0.098405 -0.081181 0.005575 34O 1dz2 -0.001731 -0.001220 -0.007001 0.002662 -0.001226 0.003645 34O 1dxz -0.000088 -0.004665 0.000840 0.004049 -0.001517 -0.001617 34O 1dyz 0.004187 0.007610 -0.001176 -0.006644 0.001418 -0.001083 34O 1dx2y2 -0.000860 0.004941 -0.006673 -0.006006 -0.001918 0.001333 34O 1dxy -0.002004 0.004117 -0.007610 -0.001966 0.003640 0.004918 34O 2dz2 -0.042092 -0.047711 -0.053372 0.043267 -0.064714 0.043911 34O 2dxz 0.066117 -0.062797 0.106274 -0.123317 0.191926 -0.158585 34O 2dyz 0.057239 0.064508 0.019780 -0.007655 -0.087257 0.062750 34O 2dx2y2 0.004666 0.069814 -0.077145 0.075846 -0.140428 0.045797 34O 2dxy -0.030945 0.110744 -0.052932 0.126729 -0.138898 0.080588 34O 1f0 -0.000732 0.005938 -0.007380 0.000230 -0.001877 0.002402 34O 1f+1 0.002781 0.004474 -0.002154 -0.005067 0.004264 0.001112 34O 1f-1 0.000259 0.000167 -0.000240 0.000120 -0.003498 0.001655 34O 1f+2 -0.001413 0.003205 -0.010754 -0.002642 -0.005022 0.002067 34O 1f-2 -0.002397 0.011260 -0.006193 -0.004134 0.000683 0.000416 34O 1f+3 0.001946 -0.004483 0.012842 -0.002796 -0.007218 -0.006041 34O 1f-3 -0.006821 -0.001740 0.002158 -0.004229 -0.004368 -0.000183 35O 1s -0.003048 -0.002575 -0.000061 0.004514 0.001708 0.002535 35O 2s -0.010629 -0.008085 -0.000992 0.013402 0.005306 0.010674 35O 3s 0.075019 0.034140 0.039108 -0.055043 -0.031561 -0.111890 35O 4s -0.309750 0.015138 -0.323104 -0.077086 -0.029528 0.495770 35O 5s -0.095282 0.579740 -0.051445 0.321694 0.240466 -0.278243 35O 1pz 0.109648 0.034955 -0.012977 0.030319 0.051538 0.000868 35O 1px -0.077234 0.003959 -0.030833 -0.128159 0.002166 0.114373 35O 1py 0.114470 -0.083789 0.081719 0.187310 -0.004339 -0.125268 35O 2pz -0.149040 -0.051645 0.021224 0.088943 -0.086539 -0.029746 35O 2px 0.014556 0.058525 -0.150110 0.108033 -0.007750 -0.007901 35O 2py -0.187250 0.134692 -0.189783 -0.194262 0.026843 0.199736 35O 3pz 0.339293 -0.140880 0.064569 0.024449 0.106523 -0.005211 35O 3px -0.014786 -0.201690 -0.239050 -0.329816 0.088986 0.206180 35O 3py 0.269300 -0.305780 0.115398 0.213867 0.100269 -0.209365 35O 1dz2 -0.005117 -0.005565 -0.003184 0.009131 -0.000171 -0.001282 35O 1dxz 0.000745 -0.001024 -0.002730 0.005150 -0.000931 -0.005127 35O 1dyz -0.004607 -0.001346 -0.009530 0.002587 0.002854 0.001659 35O 1dx2y2 0.003344 -0.000129 0.006409 0.001655 -0.002924 -0.002486 35O 1dxy 0.002964 0.002802 -0.002499 -0.000439 0.002040 -0.003174 35O 2dz2 0.024169 0.024761 0.057692 0.118238 0.045958 -0.050257 35O 2dxz 0.075952 0.126986 0.050319 0.139665 0.037280 -0.057172 35O 2dyz 0.060477 0.103996 -0.003526 0.068919 0.080021 -0.051156 35O 2dx2y2 -0.002255 -0.055373 -0.039078 -0.163579 -0.073907 0.093798 35O 2dxy 0.110615 0.053529 -0.003800 0.069235 0.079207 -0.119704 35O 1f0 0.001522 -0.001619 -0.006284 0.000503 0.005789 -0.000208 35O 1f+1 -0.009586 -0.002109 -0.000553 0.005846 -0.006965 -0.003350 35O 1f-1 0.002596 -0.004389 -0.003301 0.016925 -0.000835 -0.005695 35O 1f+2 0.000689 -0.000282 0.011795 -0.002654 -0.009948 0.000552 35O 1f-2 -0.003551 0.002180 -0.001430 0.005402 -0.005063 0.000463 35O 1f+3 -0.003858 0.002404 -0.002258 -0.001303 0.000247 -0.000373 35O 1f-3 0.002067 0.003949 0.003321 -0.003103 0.004275 -0.002379 420 421 422 423 424 425 2.57755 2.58229 2.58736 2.60415 2.60778 2.61068 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000178 -0.001645 0.000501 0.016411 0.007290 -0.002643 0Cu 2s -0.000114 0.000270 -0.000206 -0.008166 -0.004276 0.000339 0Cu 3s 0.002234 -0.021947 0.006474 0.209872 0.092039 -0.035344 0Cu 4s -0.001404 0.022411 -0.005391 -0.155304 -0.070157 0.044451 0Cu 5s 0.013450 -0.321155 0.034836 -0.268926 0.361202 -0.201226 0Cu 6s 0.033431 0.315179 -0.022377 -0.046948 -0.147439 -0.022876 0Cu 1pz 0.002737 0.004025 0.006045 0.007785 0.000452 0.009555 0Cu 1px -0.000807 -0.031159 0.004154 0.001539 -0.007464 0.019131 0Cu 1py -0.003525 -0.013843 0.005614 0.039272 -0.036895 -0.068644 0Cu 2pz -0.010577 -0.015418 -0.016820 -0.029629 -0.001602 -0.036915 0Cu 2px 0.003023 0.117838 -0.013885 -0.005085 0.027943 -0.072379 0Cu 2py 0.013541 0.058865 -0.021463 -0.147544 0.140500 0.261417 0Cu 3pz 0.017501 0.023755 -0.030104 0.046589 0.001590 0.061147 0Cu 3px -0.004343 -0.175496 0.003739 -0.001046 -0.039318 0.106111 0Cu 3py -0.022055 -0.147130 0.034931 0.209803 -0.215702 -0.399256 0Cu 1dz2 -0.032489 0.003233 -0.005668 0.003100 0.002755 -0.005482 0Cu 1dxz -0.003594 0.002346 0.008762 -0.000531 -0.001459 0.003947 0Cu 1dyz -0.004747 -0.004100 0.000881 0.003371 0.004940 0.006489 0Cu 1dx2y2 -0.013425 -0.013447 0.002496 0.002952 0.002704 -0.000072 0Cu 1dxy -0.006571 0.017159 0.002407 -0.015572 -0.015418 -0.013354 0Cu 2dz2 0.019370 0.000753 0.002661 0.010187 0.010164 -0.000571 0Cu 2dxz 0.001363 0.001843 -0.004547 0.017600 0.018214 -0.011644 0Cu 2dyz -0.003711 0.003817 -0.004886 0.001309 -0.001758 -0.005271 0Cu 2dx2y2 0.007148 0.004771 -0.001736 -0.027227 -0.026546 0.013076 0Cu 2dxy 0.000551 -0.013476 -0.002657 0.001817 -0.002019 0.006918 0Cu 3dz2 0.058655 -0.015979 0.017862 -0.076940 -0.063322 0.026688 0Cu 3dxz 0.005063 -0.033862 -0.027120 -0.098751 -0.080496 0.043222 0Cu 3dyz 0.071810 0.005083 0.009060 -0.025863 -0.013819 -0.000949 0Cu 3dx2y2 0.022393 0.050260 -0.009628 0.137553 0.114917 -0.063318 0Cu 3dxy 0.037032 -0.024849 0.006505 0.086940 0.094487 0.041988 0Cu 4pz -0.004764 0.032222 0.093553 -0.149320 0.062106 -0.095594 0Cu 4px 0.003576 0.264505 0.017231 0.141282 -0.057016 -0.096614 0Cu 4py 0.034538 0.319793 -0.104309 -0.329762 0.322923 0.396771 0Cu 4dz2 -0.187667 -0.060743 0.191416 -0.157425 -0.078209 -0.164128 0Cu 4dxz -0.026869 -0.220067 -0.212722 -0.155223 -0.119760 -0.248852 0Cu 4dyz 0.016223 -0.008177 0.041761 -0.091187 -0.041535 -0.072084 0Cu 4dx2y2 -0.018938 0.278473 -0.107355 0.326877 0.232480 0.343158 0Cu 4dxy 0.007041 -0.143467 0.045825 -0.030002 0.157407 0.197729 0Cu 1f0 -0.000291 -0.005733 0.002808 -0.001903 0.001220 0.002249 0Cu 1f+1 0.000770 -0.000813 -0.002824 -0.001217 -0.000307 0.001013 0Cu 1f-1 -0.000449 -0.007242 -0.007488 -0.003826 0.000588 0.000521 0Cu 1f+2 -0.001130 -0.002022 0.009926 -0.000672 0.000042 0.002746 0Cu 1f-2 0.001064 -0.007012 0.000970 -0.003105 0.000481 0.001352 0Cu 1f+3 0.000454 0.004242 -0.005333 0.000478 -0.001159 -0.000256 0Cu 1f-3 -0.000470 -0.002800 0.000721 -0.001460 -0.000786 -0.000318 1Cu 1s -0.000411 -0.001930 0.000398 0.008877 -0.013988 0.008418 1Cu 2s 0.000222 0.000442 -0.000146 -0.004701 0.007933 -0.003429 1Cu 3s -0.005219 -0.025535 0.005175 0.113119 -0.177166 0.108850 1Cu 4s 0.003710 0.025127 -0.004384 -0.074638 0.128782 -0.095352 1Cu 5s -0.020804 -0.312440 0.030512 -0.467195 -0.165347 0.007254 1Cu 6s -0.017533 0.291730 -0.019567 0.047401 0.172726 0.037782 1Cu 1pz 0.002620 -0.004771 -0.001629 -0.001483 0.002434 0.003603 1Cu 1px 0.000421 0.032708 -0.003051 -0.010442 -0.002180 0.016184 1Cu 1py -0.002838 0.014205 -0.003910 -0.021503 -0.018940 -0.081259 1Cu 2pz -0.009971 0.018271 -0.000096 0.005830 -0.009033 -0.013815 1Cu 2px -0.001534 -0.123645 0.009620 0.038742 0.008379 -0.061244 1Cu 2py 0.010601 -0.060315 0.014996 0.080215 0.072599 0.307576 1Cu 3pz 0.015248 -0.028286 0.056567 -0.011547 0.012605 0.021340 1Cu 3px 0.001676 0.184065 0.003208 -0.049000 -0.014923 0.090852 1Cu 3py -0.014611 0.149889 -0.025216 -0.110496 -0.115031 -0.455180 1Cu 1dz2 0.032345 0.001135 -0.004211 0.000588 -0.002902 0.006652 1Cu 1dxz 0.003121 0.000509 0.006324 -0.000066 0.001897 -0.005294 1Cu 1dyz 0.002949 -0.004212 0.000736 0.003147 -0.005604 -0.007442 1Cu 1dx2y2 0.012447 -0.011629 0.001698 -0.001096 -0.004254 -0.001537 1Cu 1dxy 0.006855 0.016070 0.001633 -0.010446 0.024088 0.010329 1Cu 2dz2 -0.019267 0.001518 0.001656 0.003357 -0.014149 0.003587 1Cu 2dxz -0.001190 0.002126 -0.003376 0.003234 -0.024147 0.017619 1Cu 2dyz 0.004688 0.003539 -0.004650 0.000030 0.001283 0.006897 1Cu 2dx2y2 -0.006419 0.004682 -0.000753 -0.004694 0.035862 -0.019669 1Cu 2dxy -0.000732 -0.011908 -0.001989 0.004057 0.000014 -0.007389 1Cu 3dz2 -0.055893 -0.008872 0.014803 -0.030540 0.089256 -0.051806 1Cu 3dxz -0.004537 -0.025229 -0.019553 -0.025713 0.113278 -0.071729 1Cu 3dyz -0.063178 0.008184 0.008085 -0.017131 0.020534 -0.002110 1Cu 3dx2y2 -0.020595 0.039329 -0.010282 0.044421 -0.161261 0.110978 1Cu 3dxy -0.036417 -0.025722 0.006453 0.045136 -0.135247 -0.017285 1Cu 4pz -0.004623 -0.031245 -0.134860 0.119284 -0.008825 0.009302 1Cu 4px -0.003120 -0.271452 -0.029814 -0.116897 -0.006034 -0.137185 1Cu 4py 0.015341 -0.330718 0.093934 0.255056 0.119835 0.451410 1Cu 4dz2 0.203875 -0.082564 0.195249 -0.136119 0.149170 0.087502 1Cu 4dxz 0.018503 -0.233699 -0.207275 -0.143816 0.189883 0.173287 1Cu 4dyz 0.029008 -0.015311 0.062917 -0.058216 0.088799 0.021044 1Cu 4dx2y2 0.033269 0.301833 -0.104732 0.258160 -0.369053 -0.192464 1Cu 4dxy 0.000960 -0.124165 0.051703 -0.021578 -0.145278 -0.217204 1Cu 1f0 0.000034 0.005802 -0.002713 0.001116 0.000708 0.003510 1Cu 1f+1 0.000772 0.000726 0.002910 0.000610 -0.000848 0.001434 1Cu 1f-1 -0.000288 0.007123 0.007173 0.002681 -0.000983 0.002285 1Cu 1f+2 -0.000789 0.001964 -0.009761 -0.000322 0.000373 0.003354 1Cu 1f-2 0.001481 0.006856 -0.001018 0.001978 -0.000489 0.003104 1Cu 1f+3 0.000116 -0.004397 0.005234 -0.000681 -0.001140 -0.001021 1Cu 1f-3 -0.000340 0.002779 -0.000700 0.001036 -0.001282 0.000458 2C 1s 0.000003 -0.001367 0.000469 0.004155 -0.000998 -0.000484 2C 2s -0.000020 -0.004594 0.001164 0.013476 -0.004160 -0.002039 2C 3s -0.002103 -0.071150 0.030839 -0.066875 -0.042816 -0.063806 2C 4s 0.024193 0.566918 -0.202025 -0.247773 0.418035 0.465520 2C 5s -0.212370 -0.022105 0.079991 -0.404793 0.214044 -0.372552 2C 1pz -0.047581 -0.028985 0.003379 -0.093006 0.002537 -0.008787 2C 1px 0.144550 0.100503 -0.017501 -0.015822 0.012978 0.058109 2C 1py 0.035735 -0.041687 0.016353 0.099532 -0.054850 -0.034940 2C 2pz -0.396147 -0.070881 -0.516297 -1.018780 -0.031231 0.320555 2C 2px 1.161760 1.666200 1.096794 0.904832 1.290421 -0.076549 2C 2py 0.260312 0.162489 0.272056 0.804083 0.139703 -0.016487 2C 3pz 0.002607 -0.030478 -0.034693 -0.059069 0.018606 -0.047471 2C 3px -0.166776 -0.040138 0.119306 0.040684 -0.008351 -0.129819 2C 3py -0.056741 0.039234 0.014888 -0.174411 0.080914 -0.048979 2C 1dz2 -0.024743 -0.000682 -0.022354 -0.026784 0.012252 0.012946 2C 1dxz 0.051439 0.079871 0.041564 -0.005170 0.041171 0.004468 2C 1dyz -0.039373 -0.051962 -0.031753 0.005941 -0.040096 0.012637 2C 1dx2y2 -0.053654 -0.082752 -0.035367 -0.034843 -0.056045 -0.001197 2C 1dxy 0.128647 0.130945 0.119427 0.156512 0.097806 -0.010757 2C 2dz2 0.303717 0.026472 -0.073015 0.272108 -0.124977 0.060295 2C 2dxz -0.521576 -0.421881 0.102641 0.155931 -0.075007 -0.182627 2C 2dyz 0.147350 0.431578 0.148232 -0.220100 0.351529 0.092796 2C 2dx2y2 0.183739 0.194516 0.335714 0.459635 0.156685 -0.144898 2C 2dxy -0.719645 -0.614096 -0.468544 -0.635708 -0.348796 -0.037895 2C 1f0 0.119643 0.116833 0.054522 0.108509 0.042052 -0.010050 2C 1f+1 -0.091961 -0.063750 -0.038390 -0.124193 -0.025371 0.003777 2C 1f-1 -0.057369 -0.048170 -0.026429 -0.015543 -0.023885 0.006947 2C 1f+2 -0.070549 -0.131593 -0.009136 0.072795 -0.088851 -0.054556 2C 1f-2 0.025636 0.004305 0.018710 0.061431 0.011401 -0.000273 2C 1f+3 0.083752 0.059884 0.027562 0.063733 0.023181 0.008786 2C 1f-3 0.037210 0.086037 -0.007236 -0.088988 0.056642 0.037875 3C 1s -0.000046 -0.001238 0.000109 0.002893 -0.000486 0.003937 3C 2s 0.000043 -0.004688 0.000869 0.009817 -0.000601 0.013379 3C 3s 0.020029 -0.085871 -0.007935 -0.027167 0.061809 0.125592 3C 4s -0.113966 0.654361 -0.007592 -0.315132 -0.281427 -1.245575 3C 5s -0.076567 0.009601 -0.038754 -0.613422 0.026770 -0.439654 3C 1pz 0.071249 -0.083850 -0.046838 0.078673 0.011488 0.147796 3C 1px -0.122075 0.000179 0.098712 -0.001336 0.043513 0.118296 3C 1py -0.017786 0.000331 0.009950 0.054113 -0.019240 0.064556 3C 2pz 0.465915 0.069595 -0.677495 0.460553 -0.509101 0.600870 3C 2px -1.032976 -0.974586 1.793282 -0.023165 1.663637 -0.183672 3C 2py -0.028210 -0.736450 0.276713 0.577360 0.439743 1.151267 3C 3pz -0.059580 0.091824 -0.000471 -0.180121 -0.043251 -0.162806 3C 3px 0.119339 -0.082993 -0.015757 -0.113630 -0.005498 -0.245080 3C 3py 0.034632 0.033411 -0.007431 0.084520 -0.033535 0.081045 3C 1dz2 0.081680 0.058193 -0.115605 0.006064 -0.101070 -0.010581 3C 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0.075626 5C 1dxz 0.000876 -0.005163 0.033857 -0.000815 0.027875 0.003390 5C 1dyz 0.011208 -0.042626 0.007437 0.033222 0.013869 0.100260 5C 1dx2y2 0.004953 -0.020933 0.002401 -0.014023 -0.002637 -0.014974 5C 1dxy -0.006327 -0.031142 0.033145 0.009108 0.062714 0.010936 5C 2dz2 -0.131078 0.265086 0.024447 -0.018396 -0.159562 0.067879 5C 2dxz 0.159927 -0.343297 0.003577 0.182160 0.211271 0.039944 5C 2dyz 0.009569 -0.065908 0.076995 -0.002155 0.201354 -0.250196 5C 2dx2y2 0.024219 -0.029536 0.105172 -0.314062 0.291738 -0.766785 5C 2dxy 0.009027 0.376064 -0.328493 -0.200578 -0.554559 0.051480 5C 1f0 -0.027185 0.012083 0.016639 0.006568 -0.003626 -0.014287 5C 1f+1 0.027853 -0.007130 -0.022608 0.014986 -0.030734 -0.032162 5C 1f-1 0.007107 -0.040615 0.010765 0.014506 0.020946 0.044561 5C 1f+2 -0.026397 -0.043746 0.048736 -0.001047 0.028849 -0.018257 5C 1f-2 -0.008462 0.037884 -0.024929 0.005220 -0.051920 0.054879 5C 1f+3 -0.084303 -0.019940 0.089967 -0.012889 0.031480 -0.005915 5C 1f-3 -0.037882 -0.046636 0.064664 -0.001688 0.049774 0.013692 6C 1s 0.000821 0.000268 0.000641 -0.005401 0.005151 0.010900 6C 2s 0.002183 -0.001044 0.002021 -0.019584 0.015420 0.033340 6C 3s 0.012982 0.083174 -0.010495 0.220822 -0.143507 -0.252703 6C 4s -0.142327 -0.448903 0.016585 -0.324785 0.260449 0.182847 6C 5s -0.057313 -0.047320 0.083942 0.287963 -0.065215 0.023450 6C 1pz -0.012305 0.001708 0.004766 -0.051084 0.022363 0.051904 6C 1px 0.039711 0.042786 0.002835 -0.025423 0.043682 0.064133 6C 1py -0.004249 -0.023115 -0.010171 0.090754 -0.055272 -0.128177 6C 2pz 0.063702 -0.082859 -0.064349 0.245388 -0.268233 -0.286930 6C 2px -0.209764 -0.278326 0.107632 0.158660 0.002261 -0.456515 6C 2py 0.028149 0.318309 0.077301 -0.581451 0.511243 0.798852 6C 3pz 0.031434 0.140595 -0.087295 0.302097 -0.113576 -0.216423 6C 3px -0.191777 -0.411028 0.241450 -0.130960 -0.050481 0.234694 6C 3py 0.018146 -0.094176 0.053150 -0.420027 0.271709 0.216640 6C 1dz2 -0.005120 0.000112 -0.036811 0.050463 -0.005479 -0.054315 6C 1dxz -0.001897 -0.007589 0.034346 -0.010968 -0.024443 -0.007193 6C 1dyz -0.013176 -0.041057 0.005008 0.050769 -0.040789 -0.081397 6C 1dx2y2 -0.004061 -0.019389 0.000533 -0.018447 0.008367 0.008712 6C 1dxy 0.004889 -0.031193 0.031266 -0.020949 -0.062809 -0.014813 6C 2dz2 0.142388 0.268040 0.027476 0.077528 0.157686 -0.033444 6C 2dxz -0.175657 -0.357453 -0.002617 0.052310 -0.306688 -0.000330 6C 2dyz -0.024284 -0.082893 0.080504 -0.154982 -0.151319 0.190521 6C 2dx2y2 -0.039902 -0.039855 0.114379 -0.608038 -0.031689 0.525005 6C 2dxy 0.011364 0.400613 -0.317125 0.120685 0.613774 -0.042185 6C 1f0 -0.027278 -0.010157 -0.017620 -0.003796 -0.003372 -0.018205 6C 1f+1 0.028117 0.007924 0.022380 -0.018330 -0.024210 -0.036740 6C 1f-1 0.010033 0.040928 -0.009673 -0.014234 0.033755 0.038535 6C 1f+2 -0.023384 0.044708 -0.049845 0.019807 0.024582 -0.013300 6C 1f-2 -0.010524 -0.038597 0.024279 -0.044577 -0.038593 0.039153 6C 1f+3 -0.083124 0.019669 -0.089778 0.031412 0.019929 -0.001508 6C 1f-3 -0.035370 0.046124 -0.063595 0.022909 0.043559 0.018728 7C 1s 0.001115 0.000591 0.000016 -0.003403 -0.001770 -0.004852 7C 2s 0.003158 0.000215 -0.000032 -0.013017 -0.003761 -0.016234 7C 3s 0.006922 0.048492 0.000024 0.190241 0.035532 0.201547 7C 4s -0.187214 -0.294818 0.014686 -0.427696 -0.248577 -0.437443 7C 5s -0.252439 0.094900 -0.118745 0.392042 -0.271414 -0.267955 7C 1pz 0.014428 0.033085 -0.006493 -0.063942 -0.009909 -0.089386 7C 1px -0.028888 -0.001600 -0.030921 0.005331 0.021119 0.002348 7C 1py -0.003906 0.021860 -0.014942 -0.032042 0.002339 -0.055037 7C 2pz -0.036019 -0.389919 0.047581 0.377395 0.098994 0.643172 7C 2px 0.184762 0.033575 0.247689 0.129661 0.162400 -0.025428 7C 2py 0.067545 -0.182693 0.124663 0.185224 0.129801 0.322081 7C 3pz -0.131819 -0.037264 -0.138127 0.096094 0.111591 -0.288208 7C 3px 0.202088 0.101201 0.489998 0.159518 -0.068945 0.300535 7C 3py 0.001860 0.033602 0.117746 0.106828 0.067783 0.056746 7C 1dz2 -0.009918 0.035123 -0.006221 0.001261 -0.044756 -0.018951 7C 1dxz 0.007273 -0.014658 -0.007161 0.025523 0.034763 0.000222 7C 1dyz 0.005637 0.019648 -0.001913 -0.020413 -0.000334 -0.051369 7C 1dx2y2 0.002664 -0.028538 -0.022053 -0.010733 0.030038 -0.037152 7C 1dxy 0.004177 0.049264 0.016025 -0.019587 -0.032531 -0.009803 7C 2dz2 -0.026860 -0.277703 -0.160962 0.233963 0.345061 0.111901 7C 2dxz 0.019258 0.090978 0.351652 0.215961 -0.520202 0.565599 7C 2dyz -0.074797 -0.039428 -0.046375 0.082741 0.025243 0.066778 7C 2dx2y2 -0.099357 0.160130 -0.056547 -0.187842 -0.045201 -0.165683 7C 2dxy 0.176972 -0.055729 0.368543 -0.084472 -0.360651 0.174963 7C 1f0 -0.076659 0.080267 0.028876 0.010288 -0.032333 -0.012004 7C 1f+1 0.059685 -0.070940 -0.031849 -0.016287 0.052458 -0.001025 7C 1f-1 0.018238 -0.006298 0.028518 0.010363 -0.039206 0.009246 7C 1f+2 0.042382 -0.030578 -0.012795 -0.021107 0.000280 -0.021371 7C 1f-2 0.012968 -0.038696 -0.067790 -0.010769 0.050202 -0.030531 7C 1f+3 -0.010633 -0.011361 -0.030774 0.015578 0.005118 -0.002203 7C 1f-3 -0.015387 0.011599 0.008892 -0.007164 -0.018927 0.013194 8C 1s -0.000013 -0.001353 0.000157 0.003904 -0.001313 -0.002468 8C 2s -0.000227 -0.004990 0.000938 0.012703 -0.005386 -0.008506 8C 3s -0.020526 -0.076720 -0.016656 -0.025549 -0.065743 -0.131849 8C 4s 0.117561 0.620331 0.038038 -0.436789 0.592210 1.043893 8C 5s 0.109710 0.049921 -0.070046 -0.653080 0.361735 0.100583 8C 1pz 0.073675 0.083853 0.047485 -0.110230 0.068101 0.114606 8C 1px -0.123817 -0.004906 -0.097662 -0.008291 0.042556 0.098652 8C 1py -0.018327 0.002628 -0.013535 -0.078672 0.011424 0.034409 8C 2pz 0.458008 -0.062805 0.648687 -0.888886 -0.192071 0.359419 8C 2px -0.969907 0.996629 -1.789222 0.878373 1.425461 -0.028348 8C 2py -0.009810 0.738100 -0.265914 -0.610444 0.811747 0.876401 8C 3pz -0.069687 -0.101418 0.004589 0.189851 -0.147097 -0.083110 8C 3px 0.122686 0.092271 0.017931 0.157712 -0.072389 -0.156546 8C 3py 0.036817 -0.022668 -0.000881 -0.104521 0.037972 0.019844 8C 1dz2 -0.076477 0.059028 -0.113711 0.050051 0.087158 0.017733 8C 1dxz 0.093741 -0.056643 0.151371 -0.103887 -0.087078 0.032605 8C 1dyz 0.032677 -0.001969 0.038547 -0.073937 0.000048 0.025085 8C 1dx2y2 0.039146 -0.100425 0.085598 0.005785 -0.104142 -0.053999 8C 1dxy -0.023114 0.014281 -0.021020 -0.008593 -0.007764 -0.006435 8C 2dz2 0.427910 -0.138524 0.570918 -0.521360 -0.235011 0.159494 8C 2dxz -0.461596 0.387357 -0.677413 0.220447 0.493613 0.192336 8C 2dyz -0.330059 -0.339613 -0.203161 0.494042 -0.257409 -0.356819 8C 2dx2y2 -0.305779 0.302197 -0.402391 -0.146756 0.398792 0.328949 8C 2dxy 0.378811 0.181169 0.143464 0.203984 0.030596 -0.300258 8C 1f0 0.072323 -0.045664 0.094558 0.024209 -0.079086 -0.062784 8C 1f+1 -0.079971 -0.054089 -0.081527 0.142258 -0.033648 -0.103324 8C 1f-1 -0.027316 0.047510 -0.031249 -0.058448 0.059924 0.085090 8C 1f+2 -0.007697 -0.003985 0.001486 0.033410 -0.003806 -0.007887 8C 1f-2 0.051561 0.045638 0.052716 -0.127189 0.027523 0.095577 8C 1f+3 0.121373 -0.068123 0.176401 -0.032860 -0.124420 -0.065461 8C 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0.084200 0.078428 -0.106197 0.120526 35O 2dx2y2 -0.072911 0.052838 -0.093674 -0.012870 0.101327 -0.056938 35O 2dxy 0.060096 0.020321 0.104754 0.018021 -0.051398 0.030190 35O 1f0 0.001131 -0.000629 -0.005900 -0.001912 0.005722 -0.004068 35O 1f+1 -0.001334 -0.001419 -0.003226 -0.002976 0.000042 -0.000687 35O 1f-1 0.003069 -0.001448 -0.000663 0.000054 -0.000776 0.002824 35O 1f+2 -0.004637 0.006339 0.003667 0.000876 -0.006212 0.002683 35O 1f-2 -0.000304 0.000107 -0.000644 -0.001717 -0.000575 0.000027 35O 1f+3 0.000443 -0.003751 0.000642 -0.000910 0.000404 0.000697 35O 1f-3 -0.001884 0.004815 0.001112 -0.005217 -0.003662 -0.004537 426 427 428 429 430 431 2.61189 2.64464 2.64618 2.66983 2.67152 2.68534 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000297 0.008135 -0.002262 0.003679 0.004162 0.009246 0Cu 2s 0.000303 0.003018 0.002787 0.000672 -0.000684 -0.008288 0Cu 3s -0.003544 0.115965 -0.026147 0.051287 0.055661 0.112176 0Cu 4s 0.000206 -0.156029 0.001349 -0.063169 -0.049407 -0.039165 0Cu 5s 0.038633 0.051032 0.239713 -0.062778 -0.566802 -0.805017 0Cu 6s 0.065567 0.738702 0.013221 0.158555 0.383993 0.306746 0Cu 1pz 0.082002 0.013298 0.026327 0.023343 0.036367 -0.049538 0Cu 1px 0.025963 -0.081781 0.004794 -0.018019 0.023828 -0.012171 0Cu 1py 0.009369 -0.039117 0.009168 -0.017214 -0.077148 -0.078909 0Cu 2pz -0.312668 -0.051830 -0.102871 -0.088216 -0.144008 0.189184 0Cu 2px -0.099111 0.316206 -0.018976 0.070303 -0.093406 0.047822 0Cu 2py -0.036119 0.151683 -0.036434 0.066745 0.299308 0.308543 0Cu 3pz 0.481317 0.091735 0.182500 0.127654 0.271321 -0.296050 0Cu 3px 0.154118 -0.529310 0.037066 -0.123501 0.168399 -0.089613 0Cu 3py 0.058617 -0.256591 0.069664 -0.114232 -0.510589 -0.546746 0Cu 1dz2 -0.024736 -0.032976 -0.010689 0.014938 0.003517 0.003620 0Cu 1dxz 0.022159 -0.046988 -0.024852 -0.027526 -0.022719 0.025239 0Cu 1dyz 0.000465 -0.007014 -0.033418 0.024290 -0.015808 -0.024339 0Cu 1dx2y2 0.004272 0.064196 0.003473 0.023954 -0.018562 -0.044710 0Cu 1dxy 0.003257 0.007417 -0.013813 0.015367 0.041835 0.033616 0Cu 2dz2 0.009692 0.009030 0.000698 0.004319 -0.001986 0.007552 0Cu 2dxz -0.009228 0.018168 0.014198 0.008714 0.017694 0.000786 0Cu 2dyz -0.009924 -0.010165 0.041135 0.016411 0.013781 0.026062 0Cu 2dx2y2 -0.002026 -0.022824 0.009678 -0.011590 0.015545 0.010348 0Cu 2dxy -0.008302 -0.004226 0.018095 0.006241 -0.036516 -0.032031 0Cu 3dz2 0.091149 0.148446 0.046132 -0.129628 -0.010544 -0.067943 0Cu 3dxz -0.075530 0.181235 0.061574 0.132790 0.054184 -0.182990 0Cu 3dyz 0.072345 0.112315 -0.047835 -0.281339 0.023729 -0.017611 0Cu 3dx2y2 -0.018616 -0.259592 -0.096867 -0.085525 -0.015874 0.222823 0Cu 3dxy 0.041243 -0.012557 -0.031418 -0.148144 -0.055763 -0.026416 0Cu 4pz -0.527732 -0.193870 -0.401609 -0.069284 -0.548061 0.702483 0Cu 4px -0.193480 0.901883 -0.142212 0.268122 -0.234486 0.355295 0Cu 4py -0.041773 0.426250 -0.104479 0.310321 1.173741 1.144831 0Cu 4dz2 -0.076454 0.189305 0.139358 0.194004 -0.335085 -0.000331 0Cu 4dxz 0.035079 0.265889 -0.003712 0.318356 -0.094763 -0.562581 0Cu 4dyz -0.220838 -0.093439 -0.361617 1.287397 -0.511078 0.242625 0Cu 4dx2y2 -0.067642 -0.239795 -0.300532 0.284102 0.529877 0.463594 0Cu 4dxy -0.098501 -0.021859 -0.027807 0.417254 0.327671 -0.051113 0Cu 1f0 0.000021 -0.003606 0.000553 0.001481 -0.003845 -0.005018 0Cu 1f+1 0.001405 0.002186 -0.002906 0.001648 0.000600 -0.000634 0Cu 1f-1 -0.003201 -0.001246 0.004397 0.000424 0.002395 -0.004429 0Cu 1f+2 -0.000126 0.003493 0.001349 0.000618 -0.008851 -0.001986 0Cu 1f-2 -0.000319 0.001894 -0.000583 -0.003234 -0.001903 -0.007586 0Cu 1f+3 -0.000706 0.003345 -0.000437 0.001696 0.002615 0.004992 0Cu 1f-3 0.000530 0.002072 0.002714 0.002715 -0.000092 -0.001440 1Cu 1s -0.000985 -0.006841 -0.004351 -0.002081 0.005587 0.008909 1Cu 2s 0.000383 -0.003830 0.002280 -0.000427 -0.000631 -0.008730 1Cu 3s -0.012767 -0.099686 -0.055473 -0.029048 0.075160 0.106827 1Cu 4s 0.010975 0.145915 0.038916 0.038428 -0.071913 -0.029950 1Cu 5s 0.011029 -0.123861 0.219300 -0.144917 -0.548695 -0.831522 1Cu 6s -0.073687 -0.721657 -0.155973 0.018001 0.434339 0.309042 1Cu 1pz 0.085431 0.018880 -0.023631 0.001903 -0.041100 0.050068 1Cu 1px 0.026770 -0.079573 -0.023296 -0.028468 -0.013548 0.010597 1Cu 1py 0.012249 -0.035634 -0.017133 0.017840 0.077818 0.077895 1Cu 2pz -0.324078 -0.073602 0.092105 -0.003990 0.160808 -0.190687 1Cu 2px -0.101662 0.307347 0.090361 0.111164 0.053105 -0.041577 1Cu 2py -0.046242 0.137506 0.067299 -0.068874 -0.301453 -0.304276 1Cu 3pz 0.485626 0.130181 -0.161467 -0.025039 -0.285838 0.294375 1Cu 3px 0.153487 -0.511822 -0.155353 -0.196714 -0.096231 0.077870 1Cu 3py 0.067149 -0.227012 -0.121862 0.114217 0.511648 0.537498 1Cu 1dz2 0.026480 0.033985 -0.002876 -0.010593 0.006681 0.006228 1Cu 1dxz -0.025529 0.051214 -0.011445 0.013034 -0.030509 0.023319 1Cu 1dyz -0.000902 0.012356 -0.029753 -0.021967 -0.003199 -0.023339 1Cu 1dx2y2 -0.003855 -0.064307 -0.009846 -0.027713 -0.005616 -0.043405 1Cu 1dxy -0.004789 -0.003515 -0.012799 0.005458 0.038685 0.027521 1Cu 2dz2 -0.010994 -0.008300 -0.001932 -0.004532 0.003040 0.005733 1Cu 2dxz 0.009476 -0.019597 0.006971 0.000265 0.017731 0.003934 1Cu 2dyz 0.010466 0.001208 0.040895 -0.010090 0.017647 0.024085 1Cu 2dx2y2 0.003262 0.019299 0.014728 0.017391 0.006858 0.007024 1Cu 2dxy 0.010199 -0.000997 0.017103 -0.019902 -0.026178 -0.027188 1Cu 3dz2 -0.089951 -0.152402 0.011985 0.097757 -0.063907 -0.073038 1Cu 3dxz 0.091602 -0.194225 0.021088 -0.084643 0.106297 -0.185988 1Cu 3dyz -0.069015 -0.087054 -0.077959 0.220159 -0.089602 -0.014769 1Cu 3dx2y2 0.008647 0.280657 -0.043750 0.053607 -0.044994 0.230043 1Cu 3dxy -0.045049 0.022939 -0.035291 0.089519 -0.099392 -0.016536 1Cu 4pz -0.493093 -0.283038 0.345479 0.227596 0.493780 -0.663464 1Cu 4px -0.156844 0.843168 0.333598 0.377609 0.092509 -0.326579 1Cu 4py -0.065205 0.364997 0.194715 -0.218935 -1.179127 -1.118008 1Cu 4dz2 0.069502 -0.214387 0.092891 -0.328560 -0.209159 -0.006277 1Cu 4dxz 0.009424 -0.278216 -0.054046 -0.297460 0.038281 -0.592196 1Cu 4dyz 0.215122 0.181761 -0.339721 -1.441045 0.218457 0.144134 1Cu 4dx2y2 0.037641 0.316687 -0.231177 -0.043450 0.652049 0.451543 1Cu 4dxy 0.086128 0.038786 -0.031129 -0.237582 0.538548 -0.078950 1Cu 1f0 -0.000148 -0.003132 -0.001321 0.002712 0.002557 0.004893 1Cu 1f+1 0.000723 0.001488 0.003202 0.001284 -0.001338 0.000672 1Cu 1f-1 -0.005560 0.000193 -0.004432 -0.001142 -0.002082 0.004242 1Cu 1f+2 0.001462 0.003890 -0.000572 0.004388 0.007434 0.002060 1Cu 1f-2 -0.001113 0.002073 0.000979 -0.002256 0.003122 0.007272 1Cu 1f+3 -0.001185 0.002997 0.001116 0.000605 -0.002917 -0.004804 1Cu 1f-3 0.000233 0.002806 -0.002178 0.002337 -0.001160 0.001633 2C 1s 0.002851 0.000077 -0.000770 -0.000093 0.001428 -0.003846 2C 2s 0.010333 -0.000213 -0.004094 -0.000434 0.005366 -0.012614 2C 3s 0.182670 -0.013564 -0.368836 -0.149688 0.034482 -0.325109 2C 4s -1.406783 0.060768 2.211676 0.728191 -0.391787 2.037272 2C 5s -0.419936 -0.040425 1.099766 -1.158396 -0.076605 -1.587773 2C 1pz -0.004276 0.016245 -0.109808 -0.041127 -0.015952 -0.071415 2C 1px -0.048044 -0.034413 0.022847 -0.043722 0.018103 -0.074706 2C 1py 0.172695 -0.034890 -0.091635 -0.027687 0.025096 -0.055038 2C 2pz -0.970768 0.221931 1.045363 0.119761 -0.008276 0.398221 2C 2px -0.743221 -0.562798 0.138270 -0.101202 -0.296066 -0.517772 2C 2py 0.315231 -0.113160 0.122581 -0.050370 -0.021036 0.107188 2C 3pz -0.114430 -0.013427 0.384154 -0.275266 -0.075164 -0.274587 2C 3px -0.012713 -0.002070 0.014287 0.073008 -0.103344 0.087714 2C 3py -0.214271 -0.023715 0.317336 -0.133077 -0.026162 -0.184395 2C 1dz2 -0.036275 -0.002919 0.058415 0.039932 0.017228 0.057479 2C 1dxz -0.057500 -0.007051 0.029265 0.008337 -0.058923 0.047394 2C 1dyz 0.014440 0.024836 0.056842 0.050636 -0.031946 0.160112 2C 1dx2y2 0.061473 0.026315 -0.061463 -0.022468 0.016740 -0.017065 2C 1dxy 0.011944 -0.043481 -0.025645 -0.024808 -0.034783 -0.044714 2C 2dz2 0.252478 -0.037112 0.084159 -0.074008 0.080080 -0.044363 2C 2dxz 0.264018 0.064659 -0.180546 0.049133 -0.076125 0.124485 2C 2dyz -0.583388 -0.070645 0.273147 -0.087216 -0.128853 -0.212607 2C 2dx2y2 0.156315 -0.175040 -0.048338 0.008927 -0.147305 -0.110664 2C 2dxy -0.036992 0.221882 0.108265 0.236552 0.233179 0.392085 2C 1f0 0.031714 -0.049846 -0.036269 -0.008748 0.045964 -0.011252 2C 1f+1 -0.049164 0.024569 -0.000108 -0.009373 -0.044108 -0.006641 2C 1f-1 -0.001970 0.028047 0.043679 0.037681 -0.027349 0.103736 2C 1f+2 0.166583 0.010976 -0.103667 -0.007864 0.018006 -0.022986 2C 1f-2 0.025613 -0.019682 0.029622 -0.010786 -0.014051 0.016801 2C 1f+3 0.033329 -0.025603 -0.025257 -0.035828 0.030071 -0.049899 2C 1f-3 -0.146240 0.007231 0.092220 0.009661 -0.017187 0.025112 3C 1s 0.001214 -0.000581 0.000372 0.000294 -0.000339 -0.000924 3C 2s 0.005077 -0.001806 0.002811 0.000660 -0.000766 -0.003045 3C 3s 0.094120 0.048360 0.490240 -0.065150 -0.047969 -0.096746 3C 4s -0.748769 -0.192162 -2.739380 0.334788 0.314054 0.428495 3C 5s 0.234123 0.230752 -0.412187 -0.914684 0.160061 -1.532657 3C 1pz 0.075777 0.038168 0.096728 -0.022373 -0.044542 -0.027260 3C 1px 0.024393 -0.024443 0.049590 0.032525 0.075951 0.080813 3C 1py 0.009022 -0.009372 -0.137813 0.018781 0.039973 0.042552 3C 2pz 0.045303 0.218294 -0.222077 0.041738 0.115623 0.017894 3C 2px 0.086084 -0.414324 -0.261478 0.072582 0.128212 -0.218143 3C 2py 0.523246 0.075015 1.010717 0.070648 -0.068178 0.304725 3C 3pz -0.026292 -0.012037 -0.185742 -0.106273 -0.028677 -0.239959 3C 3px 0.023730 0.055088 -0.081677 -0.215139 -0.056889 -0.180872 3C 3py -0.065472 -0.033822 0.250069 0.154763 -0.040587 0.316453 3C 1dz2 -0.002079 0.020088 -0.014723 -0.007719 -0.022491 0.005212 3C 1dxz -0.007455 -0.044737 -0.077165 0.030821 0.013776 0.020372 3C 1dyz 0.006641 -0.009513 0.080821 -0.033696 -0.031093 -0.093803 3C 1dx2y2 0.038042 -0.010806 0.096962 -0.005899 -0.000238 -0.067793 3C 1dxy 0.014220 0.003587 0.043982 -0.010115 0.044983 0.026399 3C 2dz2 -0.103782 -0.189986 0.093182 0.110419 0.116135 -0.087682 3C 2dxz -0.120260 0.189237 -0.014279 -0.107558 -0.114191 0.003370 3C 2dyz 0.218725 0.109584 0.256199 0.024053 -0.048233 0.101812 3C 2dx2y2 -0.101217 0.069341 -0.042125 -0.120204 -0.211586 0.033233 3C 2dxy 0.045261 -0.003006 0.059004 0.127064 0.168513 0.328520 3C 1f0 -0.011196 0.016263 0.027582 -0.026693 -0.025658 -0.056946 3C 1f+1 -0.065644 -0.029830 -0.106212 0.024252 0.017548 0.023950 3C 1f-1 0.048216 -0.020418 0.047399 0.011912 0.023194 0.015617 3C 1f+2 0.003929 -0.016907 0.071654 0.005905 0.006575 -0.044078 3C 1f-2 0.068353 0.041043 0.082826 -0.022254 -0.015464 -0.003681 3C 1f+3 -0.031367 0.026336 -0.029155 -0.009462 -0.033196 -0.057972 3C 1f-3 0.008776 -0.003187 -0.008069 -0.002318 -0.004308 -0.027411 4C 1s -0.013925 0.004474 0.000438 -0.002180 -0.003965 -0.004040 4C 2s -0.041952 0.013930 -0.004290 -0.010277 -0.011568 -0.022352 4C 3s 0.291366 -0.234418 0.389814 0.113624 0.098541 0.505196 4C 4s -0.073026 0.950265 -1.862518 0.013302 -0.155485 -1.783021 4C 5s 0.177566 0.222663 -0.445021 0.600097 0.248237 0.356594 4C 1pz 0.164112 -0.049934 -0.035155 -0.004601 0.042600 -0.010027 4C 1px 0.028728 0.050494 -0.026607 0.011851 0.027516 0.044374 4C 1py 0.086744 -0.009937 -0.042114 0.015267 0.022447 0.012437 4C 2pz -1.060315 0.301960 0.601565 0.255278 -0.367400 0.322171 4C 2px -0.161322 0.008171 0.106274 -0.028110 0.326150 -0.205579 4C 2py -0.505132 0.163464 0.427742 0.113551 -0.024819 0.118115 4C 3pz -0.403342 -0.015145 1.344105 -0.317038 -0.246664 -0.509626 4C 3px 0.019350 -0.184877 0.295376 -0.505493 0.673632 -0.134940 4C 3py -0.235713 0.036547 0.860797 -0.422374 -0.006027 -0.285244 4C 1dz2 -0.037347 -0.018193 0.123443 0.051089 0.031312 0.104294 4C 1dxz 0.021246 0.029527 0.037658 0.028426 -0.070930 0.048090 4C 1dyz -0.099597 0.010689 0.077236 0.003456 -0.092043 0.076192 4C 1dx2y2 -0.041142 0.006680 0.061916 -0.008231 -0.053369 -0.039557 4C 1dxy -0.063155 0.028184 0.063993 0.017055 0.063652 0.062759 4C 2dz2 0.461319 0.058154 -0.341955 -0.058337 -0.010468 -0.163772 4C 2dxz 0.230446 -0.247755 -0.352415 0.106709 0.153413 -0.061957 4C 2dyz 0.233731 0.041616 -0.444921 -0.006658 0.234059 -0.238386 4C 2dx2y2 -0.193992 0.026875 0.102337 0.025953 0.146567 0.011912 4C 2dxy -0.090238 -0.047162 -0.244591 -0.050419 -0.370146 -0.324512 4C 1f0 0.024082 -0.017438 -0.000682 0.014255 0.028619 -0.024360 4C 1f+1 -0.024785 0.006356 0.039703 -0.024502 -0.002397 -0.002297 4C 1f-1 0.026515 0.003116 -0.025855 -0.050279 0.041139 -0.065614 4C 1f+2 0.062472 0.011146 -0.023886 -0.001502 0.023719 0.012558 4C 1f-2 0.002906 -0.035835 -0.055011 -0.025409 -0.033942 -0.041791 4C 1f+3 -0.001218 0.034130 -0.016390 -0.000086 -0.046857 0.001068 4C 1f-3 -0.049390 0.036498 0.023166 0.001212 -0.018348 0.045773 5C 1s -0.005419 -0.002211 0.002167 -0.001606 -0.002847 -0.002700 5C 2s -0.015927 -0.006659 0.016430 -0.006140 -0.009726 -0.013612 5C 3s 0.155515 0.095609 -0.626337 -0.012785 0.134878 0.176117 5C 4s -0.306734 -0.377542 2.627642 0.368041 -0.494230 -0.268010 5C 5s 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-0.007998 0.001199 30O 1f+3 0.002586 0.003384 0.010044 -0.001348 0.009774 -0.000465 30O 1f-3 -0.000274 0.006090 0.009634 0.001169 -0.005456 -0.007350 31O 1s 0.003183 0.002419 -0.002191 0.002063 -0.003100 -0.001959 31O 2s 0.009332 0.008823 -0.006745 0.007059 -0.010266 -0.007510 31O 3s -0.032203 -0.080764 0.042503 -0.060223 0.080961 0.071298 31O 4s -0.148409 0.286857 0.016885 0.207366 -0.328965 -0.347707 31O 5s -0.212080 -0.381958 -0.635282 -0.214698 0.681971 1.238445 31O 1pz -0.012096 -0.051911 0.074677 -0.038035 0.061068 -0.022802 31O 1px -0.005221 0.009373 0.031782 -0.039004 0.016266 0.083849 31O 1py 0.040810 0.015708 0.102849 0.023028 0.047389 -0.156581 31O 2pz -0.052005 0.090043 -0.170931 0.062870 -0.102653 0.098768 31O 2px 0.076796 -0.039215 0.021636 0.018810 0.043793 -0.061902 31O 2py 0.036584 -0.012370 -0.142880 -0.048855 -0.033926 0.195908 31O 3pz -0.028754 -0.028129 -0.182937 -0.145537 -0.088829 0.004038 31O 3px 0.029880 0.040288 0.234663 0.132192 -0.079646 -0.007286 31O 3py 0.252849 -0.120104 0.264595 0.088018 0.222639 0.060050 31O 1dz2 -0.001962 0.000975 -0.000601 -0.000339 0.001564 0.006385 31O 1dxz -0.004274 -0.000624 0.004712 -0.002762 0.001406 0.001952 31O 1dyz 0.002637 0.002773 0.005143 0.004821 0.011574 0.001352 31O 1dx2y2 -0.000227 0.006267 -0.003183 0.006827 0.004353 0.005762 31O 1dxy 0.003824 -0.000321 -0.001322 0.002095 0.001935 -0.004345 31O 2dz2 -0.010895 0.007274 -0.004528 -0.013089 0.052368 0.174878 31O 2dxz -0.051555 0.038650 0.079037 0.008287 0.033334 0.043759 31O 2dyz 0.002616 0.035706 0.133180 0.110256 -0.043744 -0.204616 31O 2dx2y2 -0.030462 0.028938 -0.034529 0.096587 -0.079266 -0.128774 31O 2dxy -0.032663 -0.080545 0.012261 -0.001205 -0.062825 -0.104131 31O 1f0 0.006215 0.001338 0.002642 0.001244 0.008307 0.001380 31O 1f+1 0.001072 -0.001172 0.010109 0.000165 -0.004359 -0.005728 31O 1f-1 0.001522 -0.000151 0.002347 0.001970 0.001388 -0.004485 31O 1f+2 0.000580 0.006632 -0.010802 0.003938 0.006630 0.010077 31O 1f-2 -0.002699 0.000532 -0.000089 0.006219 0.007060 -0.000981 31O 1f+3 0.002841 0.005116 -0.009373 -0.005907 -0.009040 -0.000541 31O 1f-3 -0.000832 0.008167 -0.008017 0.002514 0.003077 0.006797 32O 1s 0.003531 0.022570 -0.000439 0.002446 -0.009165 0.013124 32O 2s 0.010120 0.065217 -0.000503 0.010409 -0.020072 0.038841 32O 3s -0.023218 -0.154983 -0.021940 -0.119827 -0.134680 -0.112360 32O 4s -0.069056 -0.430396 0.061956 0.295406 0.860500 -0.094030 32O 5s -0.131585 -0.938033 0.257870 0.128580 0.648251 -1.054110 32O 1pz -0.052858 0.003877 -0.339165 -0.456408 0.266558 -0.172018 32O 1px 0.036470 0.441226 -0.076254 -0.074064 -0.084467 0.099139 32O 1py -0.052526 -0.089693 0.106991 0.236257 0.361341 -0.079761 32O 2pz 0.050295 0.160481 -0.251675 -0.293264 0.188536 -0.052620 32O 2px -0.002057 -0.204957 -0.226026 -0.340556 -0.049949 0.001124 32O 2py 0.007847 -0.288756 -0.087843 -0.241849 -0.131011 -0.135605 32O 3pz 0.076089 0.099907 -0.804789 -1.136492 0.634586 -0.243034 32O 3px 0.091036 0.642180 -0.186753 -0.423619 -0.303197 -0.091154 32O 3py -0.049226 -0.334766 0.141635 0.395237 0.761363 -0.216227 32O 1dz2 -0.000935 0.007021 0.011025 0.014266 -0.012383 0.009414 32O 1dxz 0.004717 0.013841 -0.016280 -0.018824 0.001779 0.002782 32O 1dyz 0.002068 -0.002136 0.014903 0.016253 -0.013478 0.004991 32O 1dx2y2 0.001181 -0.000325 -0.005472 -0.008968 -0.000057 -0.005029 32O 1dxy 0.000397 -0.012060 0.006482 0.010009 0.007843 0.000956 32O 2dz2 -0.098931 -0.203787 -0.141054 -0.189148 0.370367 -0.179683 32O 2dxz 0.031890 -0.314507 0.180067 0.260367 0.039009 0.035474 32O 2dyz 0.029825 0.130429 -0.384363 -0.525211 0.222734 -0.146356 32O 2dx2y2 0.025042 0.019566 0.121986 0.121455 -0.108777 -0.029020 32O 2dxy 0.032093 0.148712 -0.173375 -0.228576 0.007321 0.080769 32O 1f0 -0.003098 -0.024173 0.001194 0.006348 0.032715 -0.012413 32O 1f+1 0.004150 0.016657 -0.006585 -0.010495 -0.018296 0.007116 32O 1f-1 -0.003048 -0.023881 -0.018558 -0.021030 0.054605 -0.025956 32O 1f+2 0.001917 0.012880 0.004421 0.000092 -0.024060 0.007503 32O 1f-2 -0.005552 -0.032025 0.039203 0.057209 0.004663 -0.001209 32O 1f+3 0.002327 0.003049 -0.004239 -0.006997 -0.004905 -0.002734 32O 1f-3 0.004165 0.015760 -0.019739 -0.026200 0.001507 0.005322 33O 1s 0.005065 0.001513 0.000808 0.002705 -0.002268 0.001994 33O 2s 0.015886 0.006378 0.002730 0.008027 -0.008268 0.005696 33O 3s -0.081228 -0.077901 -0.019471 -0.038564 0.061318 -0.019965 33O 4s -0.058775 0.415704 -0.055482 -0.051203 -0.146683 -0.081858 33O 5s -0.478288 -0.057738 0.151110 0.297416 0.672627 0.157083 33O 1pz -0.056496 0.006427 0.000785 0.005966 0.134470 0.117455 33O 1px 0.010955 0.014905 -0.001377 0.042667 0.119024 0.043691 33O 1py -0.036494 -0.081785 -0.042333 0.028609 -0.054128 0.004391 33O 2pz -0.080285 0.070008 -0.036158 -0.006237 -0.212455 -0.194362 33O 2px 0.067990 -0.112008 -0.008774 -0.038808 -0.183388 -0.069777 33O 2py -0.000032 0.116992 0.061014 -0.007801 0.145865 0.027099 33O 3pz -0.183226 0.312591 0.078535 0.348078 0.322621 0.435584 33O 3px 0.291377 -0.285482 -0.070239 -0.492666 -0.020833 -0.049920 33O 3py -0.024091 0.038868 0.041041 0.074565 0.157033 0.150472 33O 1dz2 -0.002896 -0.006683 -0.002546 -0.000391 -0.007386 0.002615 33O 1dxz -0.009276 0.004150 -0.001539 -0.003449 -0.003957 0.001222 33O 1dyz -0.008381 -0.000240 -0.006133 0.002185 0.002717 0.013818 33O 1dx2y2 0.006308 -0.000377 0.006127 0.002771 -0.000944 -0.006751 33O 1dxy -0.004869 0.003911 0.000296 0.000990 -0.003551 -0.001393 33O 2dz2 -0.011585 -0.133721 -0.005777 -0.015952 -0.082313 0.007075 33O 2dxz -0.023613 0.060783 0.003318 -0.032451 -0.057454 -0.029020 33O 2dyz -0.054618 -0.077697 0.040496 0.071912 0.128933 0.135141 33O 2dx2y2 0.064718 0.009473 0.073282 0.020052 -0.075021 -0.027968 33O 2dxy -0.042964 0.068164 0.007646 -0.013953 -0.130483 -0.039639 33O 1f0 -0.003497 -0.001673 -0.006457 0.000046 -0.007605 -0.012660 33O 1f+1 0.007056 -0.001073 0.003053 -0.003004 0.002644 0.010697 33O 1f-1 -0.002910 -0.003248 -0.004455 0.003634 -0.001277 0.006982 33O 1f+2 -0.004112 0.006036 0.006733 -0.002100 -0.004303 -0.005921 33O 1f-2 0.001829 0.003358 -0.001699 -0.005691 -0.007231 0.008651 33O 1f+3 -0.009823 0.007001 0.002406 0.000311 0.005349 0.005220 33O 1f-3 0.003005 0.002346 -0.007818 -0.000339 -0.009390 -0.001325 34O 1s 0.002924 -0.004759 -0.001480 0.000803 0.001511 0.000727 34O 2s 0.009342 -0.015984 -0.005440 0.001968 0.005022 0.003684 34O 3s -0.047797 0.113279 0.046424 -0.002594 -0.039770 -0.045242 34O 4s -0.009923 -0.297738 -0.040855 -0.080677 0.242963 0.232509 34O 5s -0.435636 0.236822 -0.286190 0.135875 -0.563975 0.301879 34O 1pz -0.051508 -0.020895 0.036813 0.026305 0.015326 -0.019129 34O 1px -0.013280 0.008052 -0.025629 0.000530 0.013198 0.060026 34O 1py 0.011988 -0.051056 -0.013913 -0.005783 0.006233 0.063820 34O 2pz 0.047134 0.019986 -0.021745 -0.020811 -0.053100 -0.026587 34O 2px -0.081157 -0.037909 -0.031388 0.009451 0.006496 0.058570 34O 2py 0.047645 0.075562 0.026657 0.009299 0.016077 -0.155958 34O 3pz 0.047201 -0.019880 0.041260 -0.140743 0.189671 -0.223808 34O 3px -0.296803 -0.284016 -0.084965 0.581963 0.125841 -0.010046 34O 3py 0.141009 0.040062 -0.087530 -0.123279 -0.404979 0.211347 34O 1dz2 -0.002366 -0.000566 0.003938 -0.002209 -0.000037 -0.001065 34O 1dxz -0.002233 0.004355 0.002803 0.003331 0.005375 0.002704 34O 1dyz 0.006436 0.000945 -0.001535 -0.005561 -0.005649 -0.005412 34O 1dx2y2 0.002654 -0.000027 0.003589 0.002937 -0.001816 -0.012837 34O 1dxy 0.001848 -0.004551 -0.001281 -0.006455 -0.007522 -0.006450 34O 2dz2 -0.026443 -0.055563 0.098738 -0.045511 0.033704 -0.055968 34O 2dxz -0.012922 0.046414 0.055415 -0.024265 -0.065401 -0.113205 34O 2dyz 0.059638 0.005420 0.047876 -0.040670 0.080736 0.027680 34O 2dx2y2 -0.018070 0.024005 0.053413 0.099994 0.067418 -0.114970 34O 2dxy 0.058678 -0.121399 0.013874 -0.017580 0.041518 -0.069009 34O 1f0 0.001823 -0.001512 -0.000365 -0.006150 -0.001036 0.003973 34O 1f+1 0.005341 0.004574 0.003914 0.000700 0.003221 0.002505 34O 1f-1 0.000514 0.000411 -0.001229 0.000078 -0.001734 0.002869 34O 1f+2 0.001098 -0.000297 0.006602 0.000209 -0.009623 -0.015145 34O 1f-2 0.001350 -0.000522 -0.005983 -0.008038 -0.004568 -0.003034 34O 1f+3 -0.000634 0.004823 0.009201 0.004440 0.005257 0.000680 34O 1f-3 -0.004889 0.003878 0.005277 0.003719 -0.003673 -0.002839 35O 1s 0.004694 -0.005023 0.003219 0.002005 0.001274 0.000996 35O 2s 0.014410 -0.017907 0.010415 0.007265 0.005796 0.003341 35O 3s -0.069144 0.146917 -0.070328 -0.060120 -0.053321 -0.015525 35O 4s -0.090481 -0.477559 0.125636 0.200395 0.176546 -0.170789 35O 5s -0.364780 0.954012 -0.123230 -0.040713 -0.469235 1.586221 35O 1pz -0.107550 0.029423 -0.001659 -0.037176 -0.083877 -0.050517 35O 1px -0.021536 0.000426 0.067437 0.049073 0.031985 0.073672 35O 1py -0.046290 0.053020 -0.080731 -0.041543 0.002721 -0.022431 35O 2pz 0.054677 0.004769 -0.041509 0.062587 0.154736 0.095898 35O 2px -0.092183 -0.029057 -0.037967 0.008874 -0.003321 -0.001706 35O 2py -0.019012 -0.059845 0.113530 0.043789 -0.063070 0.047733 35O 3pz -0.149780 -0.055505 0.108921 -0.123583 -0.309457 -0.627551 35O 3px -0.129464 0.263279 0.248156 -0.248094 -0.311609 0.386107 35O 3py -0.153937 -0.076409 0.118021 -0.109046 -0.314557 -0.199969 35O 1dz2 -0.008999 0.001868 -0.000628 0.001446 0.010621 0.004535 35O 1dxz 0.000844 0.004082 0.001446 0.001208 0.006122 -0.002949 35O 1dyz -0.005231 0.005413 0.003308 -0.003472 -0.002604 -0.004796 35O 1dx2y2 0.005260 -0.003116 0.003752 0.002627 -0.001206 0.002415 35O 1dxy 0.005780 0.001928 0.006531 -0.000854 -0.006587 -0.003742 35O 2dz2 -0.025302 -0.029856 -0.031802 -0.029348 0.159537 0.153054 35O 2dxz -0.016762 0.106801 -0.065128 -0.020693 0.063294 0.033124 35O 2dyz -0.032945 0.090249 -0.012783 -0.118268 -0.046260 0.118050 35O 2dx2y2 0.036005 0.025817 0.127837 0.090189 0.081873 0.032703 35O 2dxy 0.074523 0.083266 0.052712 -0.061759 -0.158733 0.025126 35O 1f0 0.003543 -0.006735 0.006681 -0.004926 -0.000371 0.008971 35O 1f+1 -0.000728 0.003293 -0.002988 0.004695 0.003123 -0.012682 35O 1f-1 -0.003240 0.003258 0.004003 -0.000869 0.002085 -0.008285 35O 1f+2 -0.002491 -0.000085 -0.002513 0.005668 0.008519 0.006964 35O 1f-2 0.000365 0.006653 -0.003007 0.005792 0.005840 -0.010586 35O 1f+3 0.002153 0.004302 0.000159 -0.006505 -0.008934 -0.010574 35O 1f-3 0.013137 0.002388 -0.003459 -0.000871 0.000780 -0.003119 432 433 434 435 436 437 2.70006 2.70602 2.70949 2.71790 2.72321 2.73008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000133 0.001728 -0.000045 -0.000974 0.002195 -0.001269 0Cu 2s -0.002048 0.000444 -0.003544 -0.000107 -0.003860 0.001035 0Cu 3s -0.005285 0.024243 -0.006554 -0.013403 0.023458 -0.015634 0Cu 4s 0.023643 -0.036093 0.042615 0.019681 0.013578 0.002267 0Cu 5s 0.031081 -0.019543 -0.043261 0.032687 -0.263674 0.075318 0Cu 6s -0.112993 -0.177778 0.032405 0.180370 0.087243 -0.215789 0Cu 1pz 0.062463 0.043827 0.048468 -0.027013 0.019737 0.046156 0Cu 1px 0.024282 -0.012525 0.035296 0.000257 0.020746 0.009578 0Cu 1py 0.001900 -0.033413 0.006909 0.029489 0.029536 0.022323 0Cu 2pz -0.243127 -0.170954 -0.189555 0.104665 -0.076695 -0.177808 0Cu 2px -0.093360 0.049339 -0.136109 -0.001808 -0.078606 -0.037953 0Cu 2py -0.010164 0.126141 -0.028471 -0.111731 -0.115394 -0.085014 0Cu 3pz 0.419922 0.298740 0.336877 -0.175318 0.131586 0.288538 0Cu 3px 0.150409 -0.092434 0.224500 0.012219 0.116678 0.070033 0Cu 3py 0.040823 -0.181464 0.060253 0.164741 0.202075 0.128542 0Cu 1dz2 0.007945 0.047614 0.034283 0.067765 -0.002071 0.007941 0Cu 1dxz -0.024235 0.004499 -0.006398 0.033228 0.013831 -0.024648 0Cu 1dyz -0.039843 0.038076 0.064781 0.029336 -0.043602 -0.009090 0Cu 1dx2y2 -0.019525 0.056025 -0.020907 0.035044 -0.004559 0.010460 0Cu 1dxy -0.038230 0.019702 0.007194 0.017380 -0.024295 -0.028374 0Cu 2dz2 -0.006440 -0.019932 0.005606 -0.030649 -0.027821 -0.016222 0Cu 2dxz 0.017522 -0.006111 0.011292 -0.035299 -0.002432 0.029031 0Cu 2dyz 0.020905 0.031217 0.006769 0.043894 -0.042514 -0.008415 0Cu 2dx2y2 0.001972 -0.035013 0.015080 -0.023104 -0.015335 -0.012390 0Cu 2dxy 0.027337 0.012459 0.016310 0.008738 -0.016154 0.025509 0Cu 3dz2 -0.043585 -0.173736 -0.244765 -0.246706 0.215333 0.051286 0Cu 3dxz 0.053071 0.002198 -0.025044 0.024006 -0.074360 -0.016042 0Cu 3dyz 0.068588 -0.450527 -0.427333 -0.517939 0.626851 0.131607 0Cu 3dx2y2 0.122029 -0.112170 0.056570 -0.094091 0.131500 0.020841 0Cu 3dxy 0.046676 -0.200587 -0.143155 -0.178167 0.291877 0.043185 0Cu 4pz -0.899806 -0.631577 -0.796132 0.308780 -0.354238 -0.435430 0Cu 4px -0.339093 0.263307 -0.542949 -0.123799 -0.185233 -0.094709 0Cu 4py 0.010279 0.197211 0.117622 -0.220945 -0.342605 -0.122380 0Cu 4dz2 0.197574 -0.085719 -0.432778 0.003776 -0.304676 0.012485 0Cu 4dxz 0.228650 0.286593 0.039902 -0.055758 0.060985 -0.090827 0Cu 4dyz 1.423612 -1.055913 -0.905360 -0.156137 -1.027916 -0.559897 0Cu 4dx2y2 0.166573 -0.560333 0.081663 0.461864 -0.172486 -0.329929 0Cu 4dxy 0.222216 -1.102679 -0.227296 0.419841 -0.169846 -0.612708 0Cu 1f0 0.002934 -0.000580 0.000283 0.000390 -0.000591 -0.000781 0Cu 1f+1 0.002199 0.000295 -0.000098 -0.002165 0.001486 0.000627 0Cu 1f-1 0.009276 0.004399 0.005902 -0.000572 -0.000352 -0.002605 0Cu 1f+2 -0.003056 0.001570 -0.002289 0.000029 0.000243 -0.001084 0Cu 1f-2 -0.000665 0.000682 0.003438 -0.005818 0.008078 0.000047 0Cu 1f+3 0.002210 0.002734 -0.000651 -0.001210 -0.001747 -0.000189 0Cu 1f-3 0.002667 0.000681 0.000377 0.002681 -0.001465 -0.001354 1Cu 1s -0.000073 -0.001913 0.001619 0.000589 0.002234 0.000242 1Cu 2s -0.002062 -0.002317 -0.002506 0.001316 -0.003907 0.000519 1Cu 3s -0.004492 -0.029926 0.017825 0.010195 0.023915 0.004226 1Cu 4s 0.023006 0.058789 0.001582 -0.027639 0.013059 -0.006191 1Cu 5s 0.022668 0.044569 -0.083155 -0.008231 -0.259123 0.047829 1Cu 6s -0.095505 0.110287 -0.114097 -0.163622 0.081357 0.158611 1Cu 1pz -0.059356 -0.000038 -0.061841 -0.007507 -0.017611 0.050715 1Cu 1px -0.021807 -0.030065 -0.015554 0.010334 -0.021830 0.019390 1Cu 1py 0.001954 -0.030978 0.024739 0.032102 -0.013330 0.048993 1Cu 2pz 0.231032 0.000364 0.241405 0.028296 0.068355 -0.193919 1Cu 2px 0.083664 0.116675 0.058944 -0.040452 0.082489 -0.074571 1Cu 2py -0.004516 0.118787 -0.091717 -0.122646 0.053372 -0.188430 1Cu 3pz -0.400062 -0.003384 -0.425092 -0.039311 -0.116815 0.303130 1Cu 3px -0.133416 -0.200570 -0.086829 0.073731 -0.120341 0.119880 1Cu 3py -0.018467 -0.186579 0.119062 0.190070 -0.105044 0.304021 1Cu 1dz2 0.012498 -0.017226 0.038726 -0.067928 -0.028383 -0.009863 1Cu 1dxz -0.014367 -0.010167 -0.003393 -0.034775 0.006601 0.021644 1Cu 1dyz -0.034940 0.013157 0.066979 -0.023344 -0.051990 -0.004678 1Cu 1dx2y2 -0.010803 -0.057060 0.014260 -0.030966 -0.024258 -0.011160 1Cu 1dxy -0.033036 -0.014045 0.016006 -0.009378 -0.021219 0.025632 1Cu 2dz2 -0.008273 0.023045 0.004234 0.037993 -0.014182 0.009521 1Cu 2dxz 0.008137 0.012565 0.006078 0.031059 0.005330 -0.024559 1Cu 2dyz 0.022136 -0.015477 0.022395 -0.023741 -0.058955 0.001548 1Cu 2dx2y2 -0.004178 0.036749 -0.007163 0.025189 -0.000981 0.012397 1Cu 2dxy 0.023882 0.006379 0.018980 -0.005166 -0.029000 -0.026493 1Cu 3dz2 -0.060398 -0.040104 -0.253965 0.171552 0.291078 0.016878 1Cu 3dxz 0.046812 -0.006327 -0.023567 0.016030 -0.079085 0.001255 1Cu 3dyz 0.017195 0.024530 -0.524886 0.279897 0.774593 0.027818 1Cu 3dx2y2 0.103119 0.123600 -0.013618 0.038827 0.164057 -0.005541 1Cu 3dxy 0.030920 0.043268 -0.206196 0.076728 0.340444 -0.007121 1Cu 4pz 0.868805 0.061864 0.957283 -0.006202 0.309172 -0.519005 1Cu 4px 0.305213 0.534477 0.162044 -0.258460 0.170930 -0.162111 1Cu 4py -0.022589 0.100861 -0.266706 -0.214877 0.201527 -0.472291 1Cu 4dz2 0.163846 -0.138943 -0.343831 0.244938 -0.300899 -0.072089 1Cu 4dxz 0.243238 -0.160051 0.243336 0.010824 0.047021 0.026840 1Cu 4dyz 1.269939 0.532634 -1.149635 0.970409 -0.778064 0.319529 1Cu 4dx2y2 0.174789 0.451940 -0.352896 -0.326945 -0.181573 0.357422 1Cu 4dxy 0.170883 0.695922 -0.897263 -0.090119 -0.070119 0.319415 1Cu 1f0 -0.002684 -0.001132 0.000188 -0.000713 0.000377 0.001298 1Cu 1f+1 -0.002083 0.000247 -0.000559 -0.001291 -0.001884 0.000090 1Cu 1f-1 -0.009219 -0.001312 -0.007069 0.000112 -0.000046 -0.002091 1Cu 1f+2 0.002959 0.002565 0.000546 -0.000993 -0.000090 0.001703 1Cu 1f-2 0.000839 -0.001005 -0.003841 -0.000969 -0.009049 0.000239 1Cu 1f+3 -0.002305 0.002099 -0.001564 -0.001599 0.001570 -0.001593 1Cu 1f-3 -0.002814 -0.000089 -0.000366 0.000992 0.002055 0.000449 2C 1s -0.006947 0.000095 -0.001733 -0.001026 0.001223 -0.012053 2C 2s -0.023519 0.000269 -0.006221 -0.003365 0.003105 -0.042227 2C 3s -0.314990 0.141703 0.092869 -0.047165 -0.008015 0.128757 2C 4s 2.565756 -0.920720 -0.842750 0.320750 0.283092 0.457008 2C 5s -0.712057 0.746019 -2.315754 -1.304517 1.302721 -1.717421 2C 1pz -0.105124 0.021926 0.017353 0.004516 0.016984 0.079570 2C 1px 0.073906 -0.015922 0.067330 -0.045257 0.024204 0.016752 2C 1py -0.062489 0.044627 0.081540 -0.013283 -0.009059 0.050472 2C 2pz 0.705231 -0.570778 -1.351179 -0.272354 0.174788 -1.530942 2C 2px 0.266511 0.343913 -0.663679 0.633971 0.242918 -0.362778 2C 2py 0.229507 0.083617 -0.595829 0.060897 0.007082 -1.014878 2C 3pz -0.006598 0.090992 -0.442681 -0.322781 0.293875 -0.280164 2C 3px -0.060382 0.128514 -0.150262 0.027287 0.003007 -0.050175 2C 3py -0.028350 0.084166 -0.376118 -0.124566 0.228208 -0.225890 2C 1dz2 0.103317 0.024218 0.076493 0.046333 0.014275 0.143942 2C 1dxz 0.001592 -0.052077 -0.024011 -0.017929 -0.011739 0.072239 2C 1dyz 0.097862 -0.045421 0.111848 -0.000894 -0.020293 0.232771 2C 1dx2y2 -0.084258 0.003289 -0.042173 -0.063484 -0.019954 -0.079952 2C 1dxy 0.009809 0.044413 0.005626 0.048010 0.012424 0.024202 2C 2dz2 0.123040 -0.078916 -0.138539 -0.188807 0.005057 -0.461818 2C 2dxz -0.194110 0.133809 -0.256770 0.141222 -0.015982 -0.206097 2C 2dyz 0.127225 -0.054390 -0.615414 0.053992 0.088505 -0.772924 2C 2dx2y2 -0.013009 0.110012 0.103869 0.174185 -0.005200 0.215879 2C 2dxy -0.075720 -0.082947 -0.143367 -0.080933 -0.108837 -0.078896 2C 1f0 0.013936 0.082842 0.061629 0.043937 -0.020173 0.000744 2C 1f+1 -0.037708 -0.063179 -0.020744 -0.030729 0.004883 -0.010884 2C 1f-1 0.060019 0.001039 0.017074 0.005203 -0.024303 0.061410 2C 1f+2 -0.119350 0.029007 0.054633 -0.023667 -0.051017 -0.043599 2C 1f-2 0.050133 -0.031454 0.048708 -0.011734 -0.015033 0.041062 2C 1f+3 -0.012149 0.003154 0.021884 -0.014555 0.014431 -0.031097 2C 1f-3 0.090546 -0.034977 -0.041759 0.006756 0.032054 0.050760 3C 1s 0.003387 -0.002064 -0.002942 0.009268 -0.011708 0.003453 3C 2s 0.011429 -0.006854 -0.009533 0.031269 -0.039048 0.013010 3C 3s 0.190080 -0.119922 -0.241195 0.069069 0.017878 -0.054692 3C 4s -1.582324 0.983852 2.044556 -1.164289 0.570214 -0.058982 3C 5s -0.329328 -0.588715 0.673840 2.621390 -3.704679 -0.123939 3C 1pz 0.067458 -0.009341 -0.073658 -0.019750 0.042730 -0.009447 3C 1px 0.035153 -0.009495 -0.033527 0.050610 0.005781 -0.003530 3C 1py -0.056510 0.034789 0.050122 0.012548 -0.007437 0.027916 3C 2pz -0.392842 0.175401 0.247053 0.762000 -0.550081 0.198351 3C 2px 0.405923 -0.427894 0.760502 -0.334222 -0.443855 0.066811 3C 2py 0.963341 -0.344566 -1.174949 -0.773241 1.354864 -0.555878 3C 3pz -0.042608 -0.009844 0.209066 0.368285 -0.438588 0.017139 3C 3px -0.122114 -0.040963 0.024109 0.038143 -0.320640 0.026080 3C 3py 0.081269 0.112030 -0.233634 -0.502410 0.731803 0.068513 3C 1dz2 -0.046996 0.017275 -0.034057 0.030199 -0.032185 0.031947 3C 1dxz 0.026508 -0.011537 0.053992 -0.142341 0.066488 -0.020297 3C 1dyz 0.023121 -0.007166 0.011877 0.146778 -0.160088 0.077121 3C 1dx2y2 0.063180 -0.041306 0.007743 0.112270 -0.111683 0.033108 3C 1dxy 0.015866 -0.092063 -0.013095 0.065708 -0.171844 0.035887 3C 2dz2 0.256029 -0.068198 0.225085 -0.109550 0.101886 -0.089201 3C 2dxz -0.338416 0.002287 -0.151094 0.325321 -0.311761 0.059198 3C 2dyz 0.227554 -0.083129 -0.372894 -0.401475 0.518488 -0.271454 3C 2dx2y2 -0.085341 0.034895 -0.279077 -0.358206 0.345667 -0.058779 3C 2dxy 0.008580 0.099278 -0.274017 0.035397 0.341798 -0.110613 3C 1f0 -0.012949 0.014309 0.009000 0.014356 -0.037210 0.019500 3C 1f+1 -0.072530 0.008327 0.062641 -0.075701 -0.004285 -0.017735 3C 1f-1 0.062970 -0.009337 -0.043292 0.043178 0.058353 0.002746 3C 1f+2 0.042308 0.004672 -0.000779 0.091965 -0.076646 0.027211 3C 1f-2 0.032456 -0.020678 -0.090552 0.032384 0.008648 0.012791 3C 1f+3 -0.025440 0.085091 0.053834 0.000866 0.082553 -0.008423 3C 1f-3 0.010941 0.037397 0.037747 0.014966 0.055200 -0.009438 4C 1s -0.002064 0.002371 0.004931 -0.001482 -0.001006 0.001628 4C 2s -0.015304 0.008419 0.012717 -0.006888 -0.000185 0.000135 4C 3s 0.410595 0.018642 -0.191038 0.025706 -0.338810 -0.275206 4C 4s -1.634640 -0.429954 1.221320 0.222847 1.591826 1.837081 4C 5s -0.587282 -0.692496 0.840811 0.096783 1.737873 1.014381 4C 1pz -0.042991 0.044162 0.091037 0.002966 -0.055751 0.096892 4C 1px -0.009149 -0.011639 0.002948 0.012875 -0.025289 -0.000216 4C 1py -0.025581 0.030367 0.043839 0.004914 -0.037642 0.043062 4C 2pz 0.697727 -0.725429 -0.919087 0.066594 0.558520 -1.053470 4C 2px 0.023528 0.320005 -0.379420 0.029409 0.174365 0.038491 4C 2py 0.399222 -0.316054 -0.640405 0.061598 0.384996 -0.530059 4C 3pz -0.276907 -0.077870 -1.379519 -0.907154 2.095664 -0.006453 4C 3px 0.044113 0.116166 -0.098270 -0.050889 0.469293 0.151268 4C 3py -0.052194 0.026896 -0.854145 -0.637551 1.449497 0.156420 4C 1dz2 0.125646 -0.029777 -0.018007 0.037599 0.035614 0.093133 4C 1dxz 0.044404 -0.019064 -0.026881 -0.019989 0.022798 0.041665 4C 1dyz 0.095617 -0.042766 0.067372 -0.031138 -0.019362 0.114383 4C 1dx2y2 0.012637 -0.031241 -0.053039 -0.072715 -0.032169 -0.032564 4C 1dxy 0.040278 0.096671 0.010147 0.076074 0.001847 0.028497 4C 2dz2 -0.444418 0.042307 0.780612 -0.239450 -0.267707 0.102517 4C 2dxz -0.460350 0.573168 0.209409 0.341996 -0.333016 0.070262 4C 2dyz -0.506528 0.161883 0.549221 -0.011694 0.000674 0.270350 4C 2dx2y2 0.337253 -0.196550 -0.533741 0.045212 0.465468 0.015001 4C 2dxy -0.314162 0.042138 -0.467741 0.264648 0.269562 0.061433 4C 1f0 -0.016024 0.066537 -0.004302 0.024652 -0.034627 -0.054612 4C 1f+1 -0.003256 0.018127 -0.012940 -0.046833 -0.061708 -0.048893 4C 1f-1 -0.072717 0.022374 -0.027779 -0.051318 -0.021594 -0.159455 4C 1f+2 -0.024742 -0.030670 0.001691 -0.006968 0.041218 0.064228 4C 1f-2 -0.079523 0.003794 -0.036763 0.028245 -0.004242 -0.075851 4C 1f+3 -0.029252 0.042748 -0.070368 -0.018660 -0.008865 -0.005951 4C 1f-3 0.012392 -0.001816 0.031950 -0.011871 -0.048626 -0.000721 5C 1s 0.003954 -0.006004 -0.002095 0.001892 0.002099 -0.003562 5C 2s 0.016551 -0.021451 -0.009742 0.012799 -0.003343 -0.010148 5C 3s -0.364769 0.179560 0.196745 -0.066179 0.226059 0.193083 5C 4s 1.518383 -0.200456 -1.151653 -0.491443 -0.503985 -0.901283 5C 5s 0.854569 0.492942 -0.350052 -0.560291 -0.842721 -0.177635 5C 1pz 0.009955 0.014157 -0.054992 -0.032308 0.075596 0.014420 5C 1px 0.006861 -0.010419 -0.069682 0.010470 0.015152 -0.025191 5C 1py -0.023776 0.003850 0.100281 0.054237 -0.124016 0.031317 5C 2pz -0.312209 0.196367 0.636663 0.250011 -0.647916 0.096994 5C 2px -0.073371 0.042480 0.473968 -0.217265 -0.477665 0.096615 5C 2py 0.536127 -0.349632 -1.097058 -0.377334 1.167513 -0.305933 5C 3pz -0.070287 0.186700 0.482776 0.600615 -1.674005 -0.320715 5C 3px -0.114095 -0.530633 0.263252 0.617875 -1.363438 -0.415644 5C 3py 0.045526 -0.220677 -0.797929 -1.146407 2.830771 0.237585 5C 1dz2 0.082876 0.028169 -0.015887 0.115898 0.010790 0.016807 5C 1dxz -0.035765 -0.066644 -0.076377 -0.102986 -0.043669 -0.019898 5C 1dyz 0.021752 0.006161 -0.020923 0.042469 -0.105582 0.061055 5C 1dx2y2 0.034628 -0.068661 -0.080002 0.084459 -0.047440 0.005516 5C 1dxy 0.008438 -0.090232 -0.067527 0.034175 -0.101172 0.018127 5C 2dz2 -0.259026 -0.069398 -0.230357 0.139175 0.113104 0.021950 5C 2dxz 0.581132 -0.135294 -0.174986 -0.274330 0.537019 -0.017362 5C 2dyz -0.256361 0.020085 0.449418 -0.192259 0.040063 0.079662 5C 2dx2y2 -0.361188 0.160918 1.001062 -0.274578 -0.546427 -0.022448 5C 2dxy -0.429635 0.483734 0.548074 0.417193 -0.120322 0.066770 5C 1f0 -0.018272 0.002883 0.013449 -0.058260 0.095347 -0.022333 5C 1f+1 -0.007954 -0.026494 -0.008035 -0.021615 0.039643 0.013853 5C 1f-1 0.044429 -0.000718 0.011930 0.008011 0.019866 0.030538 5C 1f+2 -0.018988 0.053039 0.036792 -0.106369 0.097640 -0.073319 5C 1f-2 -0.028493 0.058914 -0.023156 -0.016253 0.024510 -0.005345 5C 1f+3 0.009664 0.009813 -0.020288 0.109209 0.001389 0.015700 5C 1f-3 0.026489 0.036929 0.024335 -0.026336 0.007402 0.016024 6C 1s 0.003675 0.003846 -0.005798 -0.000970 0.002768 0.002165 6C 2s 0.016259 0.013570 -0.023176 -0.004234 -0.003104 0.005800 6C 3s -0.348244 -0.104300 0.279192 -0.192608 0.159411 0.000610 6C 4s 1.433163 -0.233284 -0.923873 1.424395 0.007648 -0.042853 6C 5s 0.740366 -0.435553 0.120229 1.232925 -0.554344 -0.398143 6C 1pz -0.014743 0.050945 0.024176 -0.014455 -0.080813 0.019088 6C 1px -0.014827 0.038342 0.062142 -0.000054 -0.021971 -0.026940 6C 1py 0.033709 -0.069284 -0.062532 0.023254 0.148015 0.026086 6C 2pz 0.348133 -0.254003 -0.530043 0.166794 0.764456 0.039194 6C 2px 0.159169 -0.337759 -0.464208 -0.238735 0.465718 0.024044 6C 2py -0.617464 0.449394 0.941536 -0.207836 -1.391049 -0.201187 6C 3pz 0.019125 -0.296985 -0.385218 -0.086457 1.722795 0.024946 6C 3px 0.102217 -0.669289 0.202146 0.068428 1.355360 -0.389714 6C 3py 0.034478 0.554171 0.532078 0.001794 -3.004387 -0.202334 6C 1dz2 0.094400 -0.024712 -0.019522 -0.092328 -0.032034 -0.031697 6C 1dxz -0.049530 0.007906 -0.076707 0.143094 0.002995 0.011683 6C 1dyz 0.026724 -0.009603 -0.016051 -0.006387 -0.131211 -0.027275 6C 1dx2y2 0.042457 0.011692 -0.113859 -0.034271 -0.071604 0.002265 6C 1dxy 0.008595 0.034923 -0.108907 0.023307 -0.104326 0.008089 6C 2dz2 -0.226903 -0.160573 -0.244303 -0.185065 0.078282 0.130018 6C 2dxz 0.569861 0.031079 -0.141279 0.108042 0.596987 -0.028432 6C 2dyz -0.295447 0.244097 0.392005 -0.000952 0.047198 -0.006656 6C 2dx2y2 -0.452058 0.558967 0.901059 0.243278 -0.479150 -0.082431 6C 2dxy -0.383050 -0.095185 0.595953 -0.516315 -0.303963 -0.042697 6C 1f0 0.024626 0.006384 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-0.002499 0.000734 -0.001574 0.000276 32O 1dxy -0.010342 0.002048 -0.002520 -0.004239 -0.000102 0.003175 32O 2dz2 0.099411 0.130144 -0.180620 -0.076210 -0.042486 0.053549 32O 2dxz -0.304000 -0.023425 -0.024563 -0.110412 -0.005924 0.011153 32O 2dyz 0.301721 0.114506 -0.240760 0.047729 -0.092785 0.108979 32O 2dx2y2 -0.092128 0.027775 0.019168 -0.056830 0.038563 -0.031310 32O 2dxy 0.175827 -0.014339 0.014814 0.080658 -0.059600 0.040399 32O 1f0 -0.014274 0.013723 -0.020222 -0.014304 -0.001225 0.006548 32O 1f+1 0.010169 -0.007425 0.010913 0.008397 -0.000304 -0.002374 32O 1f-1 -0.000063 0.025826 -0.040909 -0.017364 -0.004219 0.013772 32O 1f+2 0.005761 -0.010959 0.016657 0.009688 -0.000326 -0.006897 32O 1f-2 -0.038468 0.003455 0.002367 -0.015695 0.014513 -0.001532 32O 1f+3 0.003112 -0.003862 0.001314 0.004285 -0.001678 0.000181 32O 1f-3 0.018115 -0.001372 -0.001716 0.008455 -0.006823 0.004154 33O 1s 0.003677 0.001011 -0.003449 0.001307 0.000838 -0.005679 33O 2s 0.011329 0.000745 -0.011014 0.002307 0.001815 -0.018142 33O 3s -0.044620 0.046187 0.054423 0.016806 0.028598 0.086849 33O 4s -0.231456 -0.400775 -0.121587 -0.313314 -0.218840 -0.041280 33O 5s 0.114292 0.477087 2.291427 1.051154 -1.560908 -0.345059 33O 1pz 0.042915 -0.083232 0.082195 -0.119131 -0.070756 0.033321 33O 1px -0.007626 0.001676 0.056143 -0.033574 -0.051254 0.128142 33O 1py -0.026780 0.124956 0.052795 0.182923 0.003852 0.031921 33O 2pz -0.163511 0.074391 0.086891 0.190661 -0.100813 -0.046896 33O 2px 0.082397 0.141274 -0.211465 0.068455 0.271755 -0.194294 33O 2py 0.041105 -0.148064 0.000236 -0.229834 -0.055299 -0.040771 33O 3pz -0.027319 -0.603378 -0.195028 -0.209521 -0.312470 -0.149098 33O 3px -0.385885 0.561177 -0.097773 -0.419001 0.597630 0.614595 33O 3py -0.153950 -0.026702 -0.072670 0.009538 0.141595 0.069040 33O 1dz2 -0.007792 0.000376 -0.000814 0.006421 -0.001868 -0.008180 33O 1dxz -0.000510 -0.002118 0.000586 -0.006626 0.000889 -0.004759 33O 1dyz -0.005153 0.003035 0.003376 0.004731 -0.008645 -0.008931 33O 1dx2y2 0.004810 -0.001163 -0.002728 0.000275 0.003207 0.003705 33O 1dxy 0.000783 0.000815 -0.001132 0.001604 -0.000348 -0.001631 33O 2dz2 -0.075056 0.179284 0.186075 0.057755 -0.061744 -0.048062 33O 2dxz 0.035354 0.102501 -0.084401 -0.037413 0.085687 -0.031841 33O 2dyz 0.087146 0.248769 0.269137 0.154050 -0.125209 -0.069004 33O 2dx2y2 0.044214 -0.168484 -0.151020 0.026129 0.017463 -0.023729 33O 2dxy 0.025385 -0.071091 -0.124496 -0.016949 -0.002961 -0.028323 33O 1f0 -0.004526 -0.009819 0.001092 0.001717 -0.000097 0.006415 33O 1f+1 0.004900 -0.002767 -0.007566 -0.008662 0.005856 -0.013017 33O 1f-1 -0.012374 -0.002455 0.001627 0.008194 -0.010977 0.002010 33O 1f+2 0.005785 -0.004187 0.005761 -0.003455 -0.003471 -0.000920 33O 1f-2 -0.000958 0.011903 -0.005928 0.005110 0.000098 -0.011474 33O 1f+3 0.000387 -0.003291 0.006326 -0.000186 -0.007337 -0.003891 33O 1f-3 -0.009124 0.005395 -0.002291 0.002268 0.001113 -0.001519 34O 1s -0.004294 0.004216 0.001870 0.002335 0.003088 0.000280 34O 2s -0.014418 0.011854 0.004736 0.004761 0.009110 0.001363 34O 3s 0.087442 -0.023762 0.008627 0.041319 -0.037494 -0.025291 34O 4s -0.056077 -0.358743 -0.183564 -0.436881 -0.186722 0.145015 34O 5s 0.236888 -0.112007 -1.643609 -0.384903 2.476692 0.067442 34O 1pz 0.037472 0.092774 -0.096352 0.181735 0.008030 0.079724 34O 1px -0.052937 -0.005745 -0.022925 0.013846 0.033600 0.011962 34O 1py -0.133727 0.024645 -0.140900 0.163337 -0.071070 0.105478 34O 2pz 0.004572 -0.106191 0.180209 -0.229747 0.046028 -0.125143 34O 2px 0.116970 -0.191391 -0.224321 -0.274999 0.097476 0.056771 34O 2py 0.147721 0.020776 0.345680 -0.222090 0.041748 -0.164697 34O 3pz 0.339695 0.078770 0.231984 0.253194 -0.303904 0.088903 34O 3px -0.372582 -0.254928 0.305055 -0.530072 0.667741 -0.101884 34O 3py -0.362410 0.105758 -0.547728 0.241959 0.343242 0.207420 34O 1dz2 0.004492 -0.001161 0.002543 -0.001213 0.000562 -0.002046 34O 1dxz 0.006521 0.000579 0.002716 -0.000122 0.006413 -0.002650 34O 1dyz -0.005151 0.002218 -0.002788 -0.003627 -0.010493 0.000801 34O 1dx2y2 -0.000880 0.006276 0.003558 -0.002462 -0.000025 -0.003254 34O 1dxy -0.002337 -0.002968 0.005167 -0.006636 -0.005432 -0.003325 34O 2dz2 0.069087 -0.017155 0.064386 -0.006513 -0.066876 -0.018666 34O 2dxz 0.199023 0.060997 -0.004081 0.126465 0.209443 -0.020474 34O 2dyz -0.024472 -0.008818 0.005307 -0.097945 -0.252988 0.013829 34O 2dx2y2 0.007579 0.044698 0.099859 -0.155735 -0.024845 -0.023010 34O 2dxy -0.137893 0.002202 0.208158 -0.076910 -0.209271 0.016172 34O 1f0 -0.003082 -0.001758 -0.007497 0.003247 -0.004282 -0.001343 34O 1f+1 -0.002524 0.010011 0.004698 0.011899 -0.003886 -0.003504 34O 1f-1 -0.005844 -0.004092 -0.008573 -0.006316 -0.005973 0.002610 34O 1f+2 0.000144 0.000771 0.007302 -0.013363 -0.005716 -0.003052 34O 1f-2 -0.008052 -0.002735 0.003880 0.003820 0.001819 -0.000422 34O 1f+3 0.005050 0.005574 -0.004015 0.004666 -0.009123 -0.000530 34O 1f-3 0.002162 0.006092 -0.017511 -0.002217 -0.005249 -0.000685 35O 1s 0.003615 -0.002178 0.000154 -0.002373 0.001149 -0.005057 35O 2s 0.011900 -0.004391 0.000807 -0.005953 0.003729 -0.015460 35O 3s -0.074478 -0.024650 -0.037653 -0.018897 -0.008331 0.060414 35O 4s 0.114797 0.373948 0.292942 0.381151 0.067889 0.019990 35O 5s -0.565947 0.501831 1.401734 0.025483 -2.152077 0.162252 35O 1pz -0.098262 0.125135 -0.039722 0.048628 0.021165 0.019775 35O 1px 0.027479 0.122031 -0.053876 0.057790 0.040446 -0.100443 35O 1py 0.000660 -0.163077 0.109553 -0.130069 -0.081450 0.026815 35O 2pz 0.076184 -0.176961 0.154997 -0.090045 -0.111534 -0.007977 35O 2px -0.049774 0.053379 0.356333 0.090184 -0.241596 0.220982 35O 2py -0.035732 0.309139 -0.025474 0.259197 0.007455 -0.025252 35O 3pz -0.010430 0.134617 -0.136666 0.174648 0.464622 -0.043829 35O 3px 0.467239 0.327038 -0.007006 0.507343 -0.521272 -0.087484 35O 3py 0.081460 -0.071894 -0.076380 0.124005 0.022554 -0.056913 35O 1dz2 0.003495 0.003312 0.005417 0.000161 -0.001245 -0.004908 35O 1dxz 0.002712 0.001609 0.005398 -0.004200 -0.002903 -0.002639 35O 1dyz 0.005916 0.004167 0.013388 -0.004882 -0.003287 -0.010125 35O 1dx2y2 -0.000265 -0.010335 0.000194 0.002435 -0.001237 0.006320 35O 1dxy 0.002301 -0.000992 0.002683 0.000178 -0.001275 -0.002290 35O 2dz2 0.004988 -0.042250 0.053616 -0.050678 -0.072426 -0.041978 35O 2dxz -0.109850 0.081139 0.161697 -0.080223 -0.107296 0.009710 35O 2dyz -0.055526 -0.006946 0.155028 -0.088849 -0.194678 -0.067549 35O 2dx2y2 0.131045 0.044277 0.007585 0.109029 0.027684 0.058569 35O 2dxy -0.027201 0.004201 0.048806 -0.031273 -0.100114 -0.021815 35O 1f0 0.008337 0.005281 -0.000544 0.007819 0.005102 -0.010682 35O 1f+1 -0.004062 -0.001578 -0.002012 -0.000615 0.005697 0.005245 35O 1f-1 0.004645 0.001626 0.011461 -0.010962 -0.000901 -0.002520 35O 1f+2 -0.005953 -0.006377 -0.008503 0.002578 -0.002007 0.006084 35O 1f-2 -0.002638 0.001729 0.008296 -0.002841 -0.005495 0.013045 35O 1f+3 -0.000456 -0.001338 -0.011020 0.010103 0.001305 -0.000108 35O 1f-3 0.002508 -0.002077 -0.005170 -0.014270 0.009230 -0.004510 438 439 440 441 442 443 2.73144 2.73200 2.76494 2.77539 2.78153 2.80182 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.002187 0.000648 0.004962 0.004064 -0.002903 0.002691 0Cu 2s 0.001787 -0.001352 -0.001930 -0.005108 0.002182 0.000050 0Cu 3s -0.026825 0.006640 0.064196 0.046970 -0.036013 0.036756 0Cu 4s 0.011693 0.011276 -0.069545 0.007202 0.012105 -0.043671 0Cu 5s 0.276629 -0.100108 0.703706 -0.625052 0.370376 0.232451 0Cu 6s -0.012326 0.239659 -0.220167 -0.014392 -0.054507 0.201234 0Cu 1pz 0.027013 0.022373 -0.019616 0.010589 -0.005557 0.061666 0Cu 1px 0.003861 0.025528 0.049420 0.005021 -0.007095 0.026690 0Cu 1py -0.059257 -0.007003 0.009288 -0.004820 -0.014996 -0.026572 0Cu 2pz -0.106899 -0.083788 0.076756 -0.040721 0.021979 -0.237678 0Cu 2px -0.016571 -0.097230 -0.194332 -0.018291 0.026939 -0.103553 0Cu 2py 0.228428 0.026941 -0.036743 0.019162 0.058265 0.103982 0Cu 3pz 0.198915 0.114219 -0.133495 0.066422 -0.040841 0.379949 0Cu 3px 0.041987 0.149427 0.349070 0.019836 -0.040187 0.171318 0Cu 3py -0.374412 -0.042421 0.067403 -0.037216 -0.099637 -0.182758 0Cu 1dz2 0.015522 0.032481 -0.001267 0.015367 -0.002386 0.024791 0Cu 1dxz -0.000514 0.004804 -0.012102 0.016849 -0.009888 -0.043153 0Cu 1dyz -0.039330 0.008553 0.003841 0.022080 0.040645 -0.009838 0Cu 1dx2y2 -0.010794 -0.011284 0.021055 -0.037356 0.005599 -0.013865 0Cu 1dxy 0.000617 0.035067 -0.013742 0.011725 0.015601 0.020156 0Cu 2dz2 -0.033067 -0.016252 0.017395 0.005070 0.024798 -0.020987 0Cu 2dxz 0.005136 -0.002716 0.027482 -0.009797 0.001331 0.049367 0Cu 2dyz -0.012876 0.031349 0.001142 0.018282 0.036345 0.016730 0Cu 2dx2y2 0.004930 0.017182 -0.047503 0.022117 0.004497 0.010132 0Cu 2dxy -0.016494 -0.024048 -0.000515 -0.001608 0.018025 -0.013204 0Cu 3dz2 0.144200 -0.122963 -0.084979 -0.171915 -0.182986 -0.027979 0Cu 3dxz -0.040121 0.005319 -0.063350 -0.060998 0.053926 -0.012631 0Cu 3dyz 0.417958 -0.278433 -0.027853 -0.307492 -0.576046 -0.021147 0Cu 3dx2y2 0.069554 -0.043248 0.123527 0.117035 -0.084093 0.032017 0Cu 3dxy 0.119810 -0.100898 0.081117 -0.086712 -0.257624 -0.071948 0Cu 4pz -0.268960 -0.115112 0.210223 -0.242098 0.121300 -0.371238 0Cu 4px -0.184111 -0.253941 -0.739589 -0.008793 0.012341 -0.256261 0Cu 4py 0.809361 -0.011861 -0.100239 0.143394 0.238937 0.382840 0Cu 4dz2 -0.349596 -0.034870 -0.050671 -0.221494 -0.033273 -0.088189 0Cu 4dxz -0.046580 -0.118676 0.015973 -0.240926 -0.049828 -0.251910 0Cu 4dyz -1.003482 -0.219978 -0.026465 0.202599 0.391044 -0.361733 0Cu 4dx2y2 0.162817 0.234808 0.088233 0.213072 -0.230334 0.186640 0Cu 4dxy -0.461347 0.654349 0.104942 0.111463 -0.239528 -0.107675 0Cu 1f0 -0.003086 0.002999 0.003173 0.000103 0.001868 0.001561 0Cu 1f+1 0.001603 -0.000571 -0.002311 -0.000918 -0.002422 -0.000953 0Cu 1f-1 0.001836 -0.000306 -0.001202 0.000233 0.001080 -0.001363 0Cu 1f+2 -0.005572 0.003503 -0.003179 0.002261 0.001507 0.002788 0Cu 1f-2 0.003217 -0.001163 -0.001899 -0.003097 -0.006124 0.000714 0Cu 1f+3 0.001695 -0.002173 -0.004518 0.001530 0.000513 -0.001950 0Cu 1f-3 -0.003553 0.001798 -0.003018 0.001792 0.002059 -0.000827 1Cu 1s -0.002497 0.001203 -0.004885 0.004034 -0.002821 -0.002915 1Cu 2s 0.002671 -0.000446 0.001666 -0.005497 0.002264 0.000342 1Cu 3s -0.029648 0.015615 -0.063579 0.045906 -0.034745 -0.039155 1Cu 4s 0.000537 -0.015367 0.071807 0.011411 0.010959 0.042103 1Cu 5s 0.269230 -0.118724 -0.736151 -0.634039 0.349363 -0.198649 1Cu 6s -0.291668 -0.112918 0.219385 -0.024453 -0.042320 -0.192777 1Cu 1pz -0.021482 0.048266 -0.019158 -0.008535 0.004862 0.062733 1Cu 1px 0.012066 0.023700 0.048640 -0.005689 0.009147 0.027694 1Cu 1py 0.023890 -0.050329 0.007082 0.004142 0.014679 -0.028097 1Cu 2pz 0.086092 -0.186253 0.074904 0.032728 -0.019252 -0.241221 1Cu 2px -0.044467 -0.091705 -0.191294 0.020921 -0.034966 -0.107060 1Cu 2py -0.092017 0.193591 -0.028175 -0.016470 -0.056993 0.109275 1Cu 3pz -0.169957 0.305797 -0.129857 -0.053112 0.036126 0.381355 1Cu 3px 0.055991 0.153587 0.344280 -0.024796 0.054235 0.174118 1Cu 3py 0.151659 -0.313715 0.052814 0.032223 0.097344 -0.186730 1Cu 1dz2 -0.024249 -0.032254 0.001296 0.017217 0.000811 -0.025437 1Cu 1dxz -0.016894 0.004832 0.013143 0.019842 -0.008344 0.041575 1Cu 1dyz -0.038422 0.019181 -0.005061 0.021971 0.037887 0.007019 1Cu 1dx2y2 0.000740 0.016009 -0.021918 -0.035669 0.006123 0.014410 1Cu 1dxy -0.040064 -0.020344 0.012600 0.010934 0.014216 -0.018298 1Cu 2dz2 -0.011202 0.032532 -0.017467 0.005689 0.022701 0.019653 1Cu 2dxz 0.019331 -0.009615 -0.027900 -0.011722 -0.000925 -0.047946 1Cu 2dyz -0.047919 -0.011855 -0.000857 0.021801 0.041790 -0.017324 1Cu 2dx2y2 -0.010832 -0.015819 0.047735 0.018962 0.005127 -0.009743 1Cu 2dxy 0.013760 0.021727 0.001049 -0.000431 0.020802 0.010361 1Cu 3dz2 0.253424 -0.011085 0.085522 -0.184191 -0.188303 0.040058 1Cu 3dxz -0.033208 0.023187 0.060289 -0.066307 0.055984 0.018351 1Cu 3dyz 0.617040 -0.089532 0.033791 -0.323017 -0.581570 0.046515 1Cu 3dx2y2 0.092162 -0.021592 -0.121062 0.122118 -0.088002 -0.037084 1Cu 3dxy 0.205159 -0.004314 -0.075394 -0.086693 -0.260655 0.076869 1Cu 4pz 0.294463 -0.402569 0.204762 0.226847 -0.113232 -0.327925 1Cu 4px -0.050177 -0.324646 -0.740962 0.024875 -0.036705 -0.246028 1Cu 4py -0.432392 0.615758 -0.063767 -0.134654 -0.235047 0.400207 1Cu 4dz2 -0.178463 0.259137 0.059700 -0.232259 -0.026325 0.084543 1Cu 4dxz 0.036516 0.127900 -0.023026 -0.239422 -0.043523 0.267484 1Cu 4dyz -0.612541 0.881060 0.035672 0.183439 0.400445 0.327186 1Cu 4dx2y2 -0.267371 -0.225233 -0.078602 0.225248 -0.222010 -0.191524 1Cu 4dxy -1.010400 -0.014801 -0.069835 0.123247 -0.234515 0.080205 1Cu 1f0 0.004128 -0.000071 0.003091 -0.000174 -0.001733 0.002174 1Cu 1f+1 -0.001998 0.000946 -0.002319 0.000912 0.002263 -0.001027 1Cu 1f-1 -0.000387 0.001315 -0.001237 -0.000221 -0.000995 -0.000996 1Cu 1f+2 0.005901 -0.001706 -0.003337 -0.002078 -0.001635 0.003540 1Cu 1f-2 -0.003764 0.001547 -0.002004 0.003077 0.005897 0.001165 1Cu 1f+3 -0.002540 -0.000200 -0.004455 -0.001452 -0.000705 -0.002401 1Cu 1f-3 0.004196 -0.001289 -0.003121 -0.001699 -0.002103 -0.000437 2C 1s 0.012363 -0.007954 0.001464 0.009455 0.004735 0.006690 2C 2s 0.041232 -0.027984 0.005545 0.037873 0.017252 0.025208 2C 3s -0.094693 0.085936 -0.091063 -0.824775 -0.279653 -0.704910 2C 4s -0.347201 0.156323 0.396541 3.315062 0.828996 3.169984 2C 5s 3.224284 -1.887610 -0.257192 -1.281250 0.590800 1.135750 2C 1pz -0.038237 0.044163 -0.029534 -0.291302 -0.140959 -0.239959 2C 1px 0.027134 -0.021118 -0.018193 -0.060909 -0.042323 -0.060893 2C 1py -0.036837 0.030128 -0.035180 -0.162653 -0.041948 -0.166149 2C 2pz 1.354077 -1.258318 0.494232 3.019566 1.094676 2.402647 2C 2px 0.064162 0.113274 0.241425 0.735371 0.169915 0.655953 2C 2py 0.862241 -0.546333 0.189978 1.385829 0.786307 1.309597 2C 3pz 0.654778 -0.382884 -0.012535 -0.184171 0.154715 0.383077 2C 3px 0.200205 -0.101091 -0.173486 -0.104680 0.061523 0.018474 2C 3py 0.458262 -0.284636 -0.095919 -0.024008 0.069479 0.194027 2C 1dz2 -0.084123 0.107000 -0.075905 -0.123337 -0.059563 -0.064114 2C 1dxz -0.131164 0.043817 0.077229 0.021823 -0.002286 -0.001719 2C 1dyz -0.185345 0.137475 -0.011704 -0.152124 -0.076438 -0.069699 2C 1dx2y2 0.076522 -0.071405 0.012947 -0.041944 0.018652 -0.036745 2C 1dxy -0.041163 0.066704 -0.001518 -0.078341 -0.029989 -0.028286 2C 2dz2 0.448267 -0.376624 0.118228 0.607784 0.304099 0.482077 2C 2dxz 0.245054 -0.062962 -0.027855 0.027400 0.091960 0.165815 2C 2dyz 0.488057 -0.446412 0.249103 1.197297 0.451421 0.852242 2C 2dx2y2 -0.424928 0.290299 0.056264 -0.018948 -0.048246 -0.096521 2C 2dxy 0.197602 -0.238499 -0.084256 0.339485 0.166044 0.184870 2C 1f0 0.058953 -0.003596 -0.106217 -0.060973 -0.041294 -0.056780 2C 1f+1 -0.018935 -0.013384 0.076953 0.006672 -0.051197 0.005157 2C 1f-1 -0.048411 0.036921 -0.019441 -0.006227 0.017753 0.017434 2C 1f+2 -0.005337 -0.017816 0.001411 -0.037431 -0.009764 -0.059125 2C 1f-2 -0.093687 0.057520 0.066206 0.016244 0.000688 0.031214 2C 1f+3 0.036011 -0.017526 0.013829 -0.006070 -0.008329 -0.014317 2C 1f-3 -0.021310 0.014208 -0.001804 0.034546 -0.009270 0.049254 3C 1s -0.004792 -0.012432 -0.003004 0.003242 -0.007646 0.003857 3C 2s -0.015717 -0.044139 -0.011152 0.013360 -0.031595 0.018870 3C 3s -0.014831 0.164611 0.208518 -0.336938 0.765890 -0.755627 3C 4s 0.282103 0.323840 -0.835069 1.604472 -3.052872 3.834588 3C 5s -1.773965 -1.618278 -0.248093 -0.898406 1.276948 -2.326600 3C 1pz -0.002945 0.043823 0.059628 -0.074093 0.125442 -0.149918 3C 1px 0.061447 0.040173 0.021027 -0.038222 0.098836 -0.083773 3C 1py 0.024344 -0.101266 -0.071224 0.073647 -0.292874 0.247471 3C 2pz -0.201941 -0.937197 -0.293830 0.378001 -1.095895 0.954270 3C 2px -0.129484 -0.918673 -0.175340 0.437297 -0.798546 0.631410 3C 2py 0.447926 1.742773 0.929916 -1.216056 2.704342 -2.748830 3C 3pz -0.163125 -0.171632 0.038774 -0.024297 0.012955 -0.205116 3C 3px -0.286177 -0.099683 -0.194368 -0.033241 0.009986 -0.170748 3C 3py 0.314375 0.259079 0.053124 0.148165 -0.224194 0.391117 3C 1dz2 -0.016193 -0.018363 -0.042466 0.024968 -0.089583 0.115628 3C 1dxz 0.036500 0.073452 -0.023505 0.020661 -0.021013 0.062718 3C 1dyz -0.069668 -0.213537 -0.007401 0.038648 -0.152212 0.089588 3C 1dx2y2 -0.055560 -0.162870 0.012897 0.021997 -0.037621 -0.003564 3C 1dxy -0.023233 -0.160430 -0.122278 0.014513 -0.065584 0.022245 3C 2dz2 0.066300 0.099511 0.193693 -0.022485 0.334385 -0.308502 3C 2dxz -0.223970 -0.200024 -0.155443 0.038888 -0.092133 0.100259 3C 2dyz 0.076327 0.745495 0.293929 -0.394304 1.026576 -0.892809 3C 2dx2y2 0.060052 0.526158 0.033400 -0.197772 0.277706 -0.297225 3C 2dxy 0.258106 0.547521 0.191623 -0.241084 0.535889 -0.403251 3C 1f0 -0.034566 -0.009612 0.005706 0.011633 -0.016367 0.041768 3C 1f+1 0.010872 0.053050 -0.059104 0.010934 -0.042949 0.098528 3C 1f-1 0.030793 -0.004497 0.065494 0.022046 0.052152 -0.070299 3C 1f+2 -0.031049 -0.060193 0.052926 0.013945 0.019963 0.000359 3C 1f-2 -0.007049 -0.030828 -0.014089 -0.035757 0.008744 -0.070778 3C 1f+3 0.010673 0.053046 0.092250 0.027372 0.010265 0.032282 3C 1f-3 0.035783 0.021332 0.069681 -0.028063 -0.038650 0.037131 4C 1s 0.000344 0.000797 -0.000230 -0.015226 -0.005116 -0.011710 4C 2s 0.009043 -0.002052 -0.001470 -0.056660 -0.019929 -0.043802 4C 3s -0.156734 -0.115686 0.007867 1.360738 0.721684 1.083939 4C 4s 0.128269 1.199472 -0.041935 -5.659785 -3.103304 -4.471448 4C 5s 0.589639 0.182977 0.277312 0.225913 -1.614872 -0.605563 4C 1pz -0.125537 0.099391 -0.025320 -0.145204 -0.004913 -0.081141 4C 1px -0.013430 0.039885 -0.087395 -0.027781 0.006318 -0.013344 4C 1py -0.081895 0.040264 -0.051633 -0.090306 0.004118 -0.083446 4C 2pz 1.273743 -0.806237 0.501925 2.180526 0.495040 1.643941 4C 2px 0.123274 -0.158666 0.340627 0.300623 -0.026920 0.424753 4C 2py 0.754441 -0.409381 0.425677 1.341799 0.279071 1.187911 4C 3pz 2.332758 -1.135311 -0.292875 -0.955646 -0.810277 0.710742 4C 3px 0.673162 -0.112225 -0.161786 -0.192460 -0.249770 0.278105 4C 3py 1.714151 -0.573940 -0.175676 -1.117634 -0.347968 0.557268 4C 1dz2 -0.083293 0.073226 0.023618 0.072440 0.080753 0.068985 4C 1dxz -0.071274 0.009921 -0.000099 0.078382 0.054614 0.016788 4C 1dyz -0.078352 0.053825 0.017427 -0.115697 -0.089443 -0.016322 4C 1dx2y2 -0.075692 -0.022991 0.060479 0.070699 0.121235 0.037392 4C 1dxy 0.071923 0.026020 -0.157010 -0.058558 -0.000195 -0.010365 4C 2dz2 -0.200515 0.048420 -0.179098 -0.540068 -0.194686 -0.704584 4C 2dxz -0.293230 0.242675 -0.016302 -0.176508 0.058298 -0.156599 4C 2dyz -0.039516 0.161500 -0.226237 -0.918087 -0.306990 -0.858742 4C 2dx2y2 0.525464 -0.198696 -0.010375 -0.072051 -0.368688 0.113184 4C 2dxy -0.220985 0.228947 0.391440 -0.264613 -0.287448 -0.079720 4C 1f0 0.047823 -0.026031 -0.054582 -0.001631 0.058854 -0.017281 4C 1f+1 -0.025109 0.005083 0.025505 0.024838 0.097671 0.041144 4C 1f-1 0.133396 -0.121755 -0.008822 0.082888 0.056054 0.018893 4C 1f+2 -0.055660 0.017836 -0.012859 -0.024403 -0.074265 -0.065434 4C 1f-2 0.004496 -0.044635 0.023869 0.093304 -0.017780 0.006657 4C 1f+3 0.007184 0.004731 -0.005852 -0.060885 0.065716 -0.014882 4C 1f-3 -0.019768 -0.031738 -0.032973 0.084610 -0.005515 0.043274 5C 1s 0.000532 0.003459 0.002398 -0.004487 0.015043 -0.015961 5C 2s -0.003808 0.006365 0.009035 -0.016567 0.056478 -0.059139 5C 3s 0.277637 -0.456825 -0.280227 0.290686 -1.368159 0.790838 5C 4s -1.082515 2.659747 1.247767 -1.288635 5.530586 -2.681168 5C 5s -1.187964 1.447888 0.047526 1.287468 0.328927 1.625552 5C 1pz 0.022829 0.035506 0.053879 -0.061596 0.049740 -0.119344 5C 1px 0.022998 0.053560 -0.058522 -0.057891 0.044325 -0.071850 5C 1py -0.068463 -0.090268 -0.060426 0.108838 -0.096836 0.196701 5C 2pz -0.287008 -0.482794 -0.428214 0.660275 -1.013980 1.605763 5C 2px -0.277606 -0.663479 -0.024807 0.502768 -0.606370 0.923739 5C 2py 0.617788 1.015734 0.664079 -1.198073 1.755374 -2.724553 5C 3pz -1.206769 0.348134 0.010285 -0.155865 1.124920 -0.694804 5C 3px -0.486953 0.160936 -0.112770 -0.149269 0.684117 -0.427138 5C 3py 1.838455 -0.448129 0.060340 -0.261226 -1.258434 0.921593 5C 1dz2 -0.003970 -0.004783 0.119165 0.083059 0.111030 0.006672 5C 1dxz -0.075444 0.031260 -0.128765 0.043958 0.075882 -0.010776 5C 1dyz -0.030844 -0.124024 -0.053990 -0.027807 -0.156468 0.130767 5C 1dx2y2 -0.037401 -0.078104 -0.034963 0.006209 0.081972 -0.153176 5C 1dxy -0.043009 -0.078747 -0.026554 -0.008700 -0.009641 -0.002868 5C 2dz2 0.253717 -0.063703 -0.292216 -0.138543 -0.448887 0.021490 5C 2dxz 0.198675 -0.093371 0.389935 -0.206897 -0.046617 -0.559745 5C 2dyz 0.037274 -0.413113 -0.148952 0.340254 -0.774402 0.588398 5C 2dx2y2 -0.418568 -0.163794 -0.043566 0.367129 -0.241199 0.914843 5C 2dxy 0.070904 -0.009683 -0.149362 0.229372 -0.421592 0.719957 5C 1f0 0.051834 0.115878 0.012367 0.034166 0.003587 0.027605 5C 1f+1 0.022534 0.019451 -0.071977 0.057571 -0.072950 0.034325 5C 1f-1 0.013602 -0.009411 0.032676 0.018425 -0.035325 -0.018416 5C 1f+2 0.020851 0.110285 0.044614 -0.075549 0.078606 -0.014366 5C 1f-2 -0.006939 0.101127 -0.000562 0.003686 0.048558 0.041602 5C 1f+3 0.010606 -0.104217 0.017726 -0.006751 -0.060844 -0.085397 5C 1f-3 -0.044239 0.077728 0.021497 0.085872 0.019513 0.131097 6C 1s -0.003140 -0.001635 -0.002748 -0.003815 0.015286 0.016221 6C 2s -0.010225 0.001384 -0.010344 -0.014087 0.057339 0.060087 6C 3s 0.523084 0.092215 0.298650 0.244477 -1.385306 -0.811321 6C 4s -2.575851 -0.966850 -1.291869 -1.108035 5.599685 2.779299 6C 5s -1.735324 -0.250525 0.017741 1.247448 0.331880 -1.709084 6C 1pz -0.006825 0.040405 0.054747 0.055255 -0.050837 -0.124242 6C 1px 0.027248 0.045376 -0.059208 0.055641 -0.046087 -0.075132 6C 1py -0.011589 -0.100330 -0.061350 -0.098235 0.098862 0.205191 6C 2pz -0.058213 -0.482425 -0.445039 -0.581276 1.031337 1.666175 6C 2px -0.295577 -0.590984 -0.023089 -0.448654 0.634901 0.940554 6C 2py 0.213456 1.017348 0.689103 1.058984 -1.789784 -2.823504 6C 3pz 1.240516 -0.544214 0.043830 0.137287 -1.119572 -0.667070 6C 3px 0.690415 -0.228760 -0.098086 0.142504 -0.675008 -0.422350 6C 3py -1.774482 0.835546 0.058281 0.280517 1.251917 0.856271 6C 1dz2 -0.006339 0.010351 -0.119118 0.088959 0.112750 -0.017443 6C 1dxz -0.056175 0.032784 0.130074 0.038135 0.074059 0.019798 6C 1dyz 0.083658 0.089753 0.056295 -0.033824 -0.157562 -0.127803 6C 1dx2y2 0.030792 0.085274 0.034236 0.009212 0.083983 0.154437 6C 1dxy 0.032801 0.080642 0.025608 -0.010608 -0.012730 0.010891 6C 2dz2 0.181659 -0.111438 0.293376 -0.148466 -0.455338 0.002151 6C 2dxz 0.263476 -0.057756 -0.394552 -0.176680 -0.034329 0.548408 6C 2dyz 0.321713 0.235306 0.157024 0.301056 -0.790085 -0.616675 6C 2dx2y2 -0.185760 0.339749 0.046858 0.321962 -0.256964 -0.950118 6C 2dxy -0.051062 -0.056928 0.157384 0.203215 -0.419089 -0.746719 6C 1f0 0.050278 0.109568 0.011164 -0.035491 -0.004370 0.028842 6C 1f+1 -0.010387 0.026363 -0.074293 -0.052476 0.072991 0.033654 6C 1f-1 -0.028944 0.006928 0.028573 -0.020051 0.034390 -0.015124 6C 1f+2 0.076236 0.078962 0.046013 0.073221 -0.079514 -0.014851 6C 1f-2 0.073552 0.063403 -0.002470 -0.003325 -0.050155 0.037408 6C 1f+3 -0.068536 -0.070028 0.017874 0.005153 0.059279 -0.082630 6C 1f-3 0.070583 0.026339 0.020730 -0.083769 -0.020475 0.137243 7C 1s 0.000264 -0.001365 -0.000254 -0.014810 -0.005494 0.012436 7C 2s 0.007404 -0.005453 -0.000472 -0.055088 -0.021327 0.046635 7C 3s -0.119694 0.221440 0.028970 1.318353 0.749563 -1.149895 7C 4s -0.123911 -1.164133 -0.108116 -5.475801 -3.222807 4.738740 7C 5s 0.613285 -0.633008 -0.242161 0.252401 -1.606851 0.604158 7C 1pz 0.117339 0.004294 -0.015087 0.141366 0.014172 -0.088947 7C 1px 0.042388 0.020750 -0.084993 0.026209 -0.010474 -0.007797 7C 1py 0.067974 -0.016603 -0.045648 0.087455 -0.000960 -0.085385 7C 2pz -1.010596 0.062812 0.381671 -2.117172 -0.590940 1.731995 7C 2px -0.207571 -0.036820 0.314498 -0.298453 0.020968 0.434151 7C 2py -0.585992 0.092149 0.350651 -1.304430 -0.334169 1.240398 7C 3pz -2.427767 0.636120 -0.299492 0.997650 0.820858 0.581595 7C 3px -0.564883 0.403796 -0.166126 0.189552 0.249789 0.296342 7C 3py -1.647569 0.698336 -0.140216 1.137416 0.358996 0.468063 7C 1dz2 -0.069080 -0.004176 -0.026931 0.072520 0.080951 -0.072144 7C 1dxz -0.027363 0.042388 -0.002702 0.077915 0.055906 -0.019977 7C 1dyz -0.038152 -0.009568 -0.012325 -0.118044 -0.094613 0.025110 7C 1dx2y2 -0.024037 0.079384 -0.067795 0.067503 0.113912 -0.033637 7C 1dxy 0.018022 -0.077593 0.156924 -0.054977 0.011074 0.001272 7C 2dz2 -0.108197 0.028844 0.141196 -0.531191 -0.225122 0.729286 7C 2dxz -0.423720 0.018276 -0.008506 -0.142347 0.052038 0.157435 7C 2dyz -0.067625 -0.157021 0.172888 -0.879773 -0.328246 0.890211 7C 2dx2y2 0.486732 -0.196683 0.048313 -0.069966 -0.338157 -0.116890 7C 2dxy -0.286750 0.060224 -0.385615 -0.253375 -0.310501 0.117285 7C 1f0 -0.020582 0.011472 -0.058317 0.001857 -0.062164 -0.009113 7C 1f+1 0.027676 -0.017479 0.024560 -0.021009 -0.094152 0.035592 7C 1f-1 -0.113900 -0.017168 -0.007053 -0.081015 -0.057386 0.021110 7C 1f+2 0.017996 -0.014636 -0.017758 0.025142 0.073942 -0.068130 7C 1f-2 -0.002786 -0.048541 0.020291 -0.093709 0.018882 0.005058 7C 1f+3 -0.002788 0.004595 -0.001996 0.062283 -0.066793 -0.016525 7C 1f-3 -0.008052 -0.032522 -0.034434 -0.081405 0.003230 0.048259 8C 1s 0.005265 0.011185 0.002893 0.002863 -0.007793 -0.004219 8C 2s 0.020006 0.038720 0.010942 0.011833 -0.032143 -0.020200 8C 3s -0.106523 -0.085533 -0.220975 -0.296723 0.777339 0.781880 8C 4s -0.157730 -0.473841 0.904673 1.417688 -3.103338 -3.951300 8C 5s -0.463186 2.244763 0.166126 -0.852244 1.259739 2.320081 8C 1pz 0.020426 0.024682 0.060023 0.065930 -0.127412 -0.153662 8C 1px -0.004035 0.069322 0.023368 0.031987 -0.102213 -0.089738 8C 1py -0.078878 -0.046176 -0.074709 -0.060632 0.296617 0.253691 8C 2pz -0.410756 -0.765000 -0.294637 -0.318975 1.117399 0.992214 8C 2px -0.580008 -0.640087 -0.176871 -0.389420 0.814911 0.692800 8C 2py 0.835435 1.367723 0.956745 1.058560 -2.752677 -2.836799 8C 3pz 0.046483 -0.211717 0.034212 0.019404 -0.011307 -0.190885 8C 3px 0.102540 -0.249656 -0.197114 0.039082 -0.007071 -0.181705 8C 3py 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0.479099 34O 1pz 0.037483 0.119655 0.031952 -0.129297 0.171934 0.154889 34O 1px -0.060767 -0.051459 -0.019709 -0.033380 0.012819 -0.100173 34O 1py -0.097865 0.038888 0.218789 -0.136727 0.240838 0.208736 34O 2pz -0.002819 -0.175662 -0.095500 0.181830 -0.317968 -0.262100 34O 2px 0.275304 -0.037664 0.111579 -0.066909 -0.252455 0.372045 34O 2py 0.069386 -0.046314 -0.364063 0.227898 -0.266259 -0.367144 34O 3pz -0.177546 0.227633 -0.186501 -0.101661 0.731125 0.346079 34O 3px 0.307807 -0.583658 0.018177 -0.141262 -0.317396 -0.070688 34O 3py 0.005216 0.146580 0.340446 -0.296997 -0.133150 0.173157 34O 1dz2 0.000533 -0.000813 -0.004637 0.005188 -0.000632 -0.007499 34O 1dxz 0.002496 -0.006981 -0.006284 0.004284 -0.003761 -0.003584 34O 1dyz -0.005029 0.008569 0.000031 -0.002560 0.003820 0.003240 34O 1dx2y2 0.001198 0.006529 -0.001086 0.002776 -0.001629 0.003138 34O 1dxy -0.002461 0.004912 0.002938 0.002434 -0.004156 -0.007008 34O 2dz2 -0.020455 0.020900 -0.030637 0.025753 0.062763 -0.023215 34O 2dxz 0.050847 0.029584 -0.112098 -0.021427 -0.029403 0.066137 34O 2dyz -0.085601 0.022858 0.001770 0.011833 0.155866 0.030404 34O 2dx2y2 0.023962 -0.026323 -0.089681 -0.014123 0.048425 0.076826 34O 2dxy -0.082345 0.003530 0.091373 -0.026603 0.099668 -0.059165 34O 1f0 -0.009907 0.004453 0.004269 0.004079 0.014238 0.012112 34O 1f+1 -0.009160 -0.000923 0.003558 0.013810 0.010155 -0.012036 34O 1f-1 -0.001375 0.004109 -0.001918 -0.004993 0.002004 0.008848 34O 1f+2 -0.000412 0.004699 -0.017081 -0.010060 0.000225 0.003874 34O 1f-2 -0.010946 0.004406 0.001345 0.002183 0.002122 -0.002996 34O 1f+3 0.002618 0.006093 -0.005814 -0.000265 0.009615 0.005418 34O 1f-3 0.008826 0.009331 0.005864 0.003144 -0.010988 0.004360 35O 1s 0.000957 -0.001782 0.000616 -0.004906 -0.000771 -0.000715 35O 2s 0.003579 -0.005511 0.002340 -0.016074 -0.001815 -0.001654 35O 3s -0.040027 0.022683 -0.040647 0.087301 -0.024542 0.011038 35O 4s 0.284195 -0.018478 0.305449 -0.240813 0.093171 0.107544 35O 5s -1.719760 0.632905 0.096320 1.701215 1.638123 -0.463381 35O 1pz -0.129050 0.164474 -0.264083 0.321251 0.023869 -0.129067 35O 1px -0.002520 0.046454 -0.073673 0.099874 -0.032018 -0.044988 35O 1py -0.003137 -0.133087 0.051373 -0.238918 0.081541 0.054404 35O 2pz 0.143009 -0.228822 0.418292 -0.407850 0.024895 0.170389 35O 2px -0.013794 -0.023843 0.236541 -0.013972 0.263371 0.020672 35O 2py -0.080594 0.251697 -0.078643 0.483230 0.033116 -0.131801 35O 3pz 0.248222 0.190835 -0.290212 0.037013 -0.343597 0.044172 35O 3px -0.297397 0.518751 0.217565 0.547507 0.416368 -0.155201 35O 3py -0.065987 -0.031059 0.033604 -0.490795 0.042187 -0.002983 35O 1dz2 -0.000309 -0.004281 0.006309 -0.001779 0.004457 -0.002779 35O 1dxz -0.000041 -0.006390 -0.000530 -0.007744 0.001128 -0.000872 35O 1dyz -0.003854 -0.002170 0.000338 0.002017 -0.000497 -0.002622 35O 1dx2y2 0.006998 -0.002723 0.007015 -0.007012 0.005386 0.001378 35O 1dxy -0.000189 0.002566 -0.001228 0.000932 0.001730 -0.001662 35O 2dz2 -0.031474 -0.050212 0.070748 0.067209 0.062813 -0.081790 35O 2dxz -0.079778 -0.012173 -0.058953 0.065302 0.026597 0.032687 35O 2dyz -0.201277 0.035180 -0.041660 0.154545 0.118812 -0.051277 35O 2dx2y2 0.167456 0.003435 0.066977 0.018400 0.003217 -0.018875 35O 2dxy -0.136346 0.039378 -0.070948 0.029034 0.095102 -0.029536 35O 1f0 0.002283 -0.001496 -0.000170 -0.003015 0.002583 0.000433 35O 1f+1 0.003134 -0.001712 -0.007421 -0.012711 -0.001767 0.010459 35O 1f-1 -0.003619 -0.006436 0.004422 0.005810 -0.000422 -0.005926 35O 1f+2 -0.000295 -0.001404 -0.001996 -0.000383 0.001783 -0.004756 35O 1f-2 0.003257 -0.000690 -0.000278 0.004902 0.002436 -0.002730 35O 1f+3 -0.005149 0.011132 -0.017732 0.006498 0.013179 -0.002875 35O 1f-3 0.005673 -0.005874 0.000781 -0.007798 -0.024048 0.005521 444 445 446 447 448 449 2.80378 2.81474 2.84352 2.85329 2.85523 2.85835 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.003259 -0.007483 0.003643 -0.000501 -0.005131 -0.001275 0Cu 2s 0.000479 0.006052 -0.003638 0.002237 -0.000463 -0.000097 0Cu 3s -0.043622 -0.092079 0.043719 -0.003117 -0.070748 -0.017550 0Cu 4s 0.046061 0.030895 -0.004023 -0.020901 0.084593 0.020545 0Cu 5s -0.204127 1.065804 -0.401627 -0.006608 -0.225229 -0.004933 0Cu 6s -0.098552 -0.340972 -0.031054 0.191068 -0.403911 -0.131363 0Cu 1pz 0.035127 -0.002793 0.015521 0.071667 0.023547 0.002038 0Cu 1px -0.005850 0.020225 0.012299 0.019913 0.022198 0.016045 0Cu 1py 0.066189 0.022670 0.047473 -0.041462 0.010680 -0.027042 0Cu 2pz -0.137411 0.009096 -0.063892 -0.281368 -0.089631 -0.010080 0Cu 2px 0.022481 -0.080633 -0.047455 -0.079872 -0.085533 -0.062842 0Cu 2py -0.255330 -0.089444 -0.186816 0.167177 -0.044188 0.102792 0Cu 3pz 0.240234 -0.000539 0.140299 0.506736 0.131860 0.035445 0Cu 3px -0.033989 0.155935 0.076803 0.158438 0.138789 0.110167 0Cu 3py 0.409947 0.166203 0.339767 -0.336460 0.098319 -0.151256 0Cu 1dz2 0.014815 -0.006615 0.033401 0.012367 0.018145 0.001392 0Cu 1dxz -0.015278 -0.042376 -0.006943 -0.030994 -0.033841 0.012079 0Cu 1dyz 0.005573 0.005890 -0.003046 -0.038211 0.006086 -0.036994 0Cu 1dx2y2 0.013835 0.040843 -0.010918 -0.017201 -0.026626 -0.012883 0Cu 1dxy -0.052747 -0.008707 -0.028457 0.043615 -0.007767 0.029197 0Cu 2dz2 -0.018008 0.006751 -0.004084 -0.009458 -0.020669 -0.008732 0Cu 2dxz 0.007097 0.023572 0.008742 0.022917 0.031704 -0.015423 0Cu 2dyz -0.013107 0.020970 0.058363 0.036363 -0.001817 0.012373 0Cu 2dx2y2 -0.010058 -0.011689 0.013378 0.019248 0.034038 0.009163 0Cu 2dxy 0.056962 0.026820 0.040935 -0.038122 0.005624 -0.040630 0Cu 3dz2 -0.003518 -0.003654 -0.212335 -0.023474 -0.000355 0.034256 0Cu 3dxz 0.067218 0.139764 0.004710 0.097018 0.031782 0.017964 0Cu 3dyz 0.044193 -0.190205 -0.384779 0.065875 -0.019460 0.169604 0Cu 3dx2y2 -0.013143 -0.204076 -0.002201 0.009511 -0.023863 0.035196 0Cu 3dxy 0.008087 -0.105470 -0.052244 -0.066212 0.035966 0.043839 0Cu 4pz -0.481679 0.085849 -0.353617 -1.588555 -0.121357 -0.044510 0Cu 4px 0.017469 -0.414310 -0.038707 -0.479871 -0.208113 -0.178861 0Cu 4py -0.444991 -0.570794 -1.014148 0.767364 -0.205746 0.184032 0Cu 4dz2 -0.075951 0.267946 0.181115 -0.225882 0.204760 -0.322513 0Cu 4dxz 0.170795 0.502208 0.265627 0.179462 -0.006207 0.645319 0Cu 4dyz -0.245981 0.137478 0.171579 -0.252982 -0.390110 -0.042820 0Cu 4dx2y2 -0.169739 -0.591966 0.154939 0.364083 -0.684946 -0.023101 0Cu 4dxy -0.411160 -0.176673 0.495825 -0.378812 0.451361 0.325479 0Cu 1f0 -0.001730 0.001471 0.002087 -0.009973 0.004795 0.002013 0Cu 1f+1 0.000863 0.000135 0.000800 -0.000366 -0.000681 0.001771 0Cu 1f-1 -0.002881 0.006478 0.012037 -0.004492 0.000240 0.007314 0Cu 1f+2 0.000258 -0.003919 -0.002936 -0.010524 0.005603 -0.003420 0Cu 1f-2 -0.001371 -0.000184 0.000809 -0.009408 0.004655 0.005282 0Cu 1f+3 0.001671 0.000224 0.001522 0.007661 -0.004976 -0.000526 0Cu 1f-3 -0.000624 0.000844 0.003774 -0.004148 0.001176 0.000277 1Cu 1s 0.002519 -0.007547 0.003771 0.000317 0.004799 0.001237 1Cu 2s -0.000037 0.006431 -0.003937 0.002348 -0.000027 -0.000135 1Cu 3s 0.034246 -0.092314 0.044954 0.008228 0.065393 0.016643 1Cu 4s -0.040943 0.028699 -0.002828 -0.034616 -0.073852 -0.017037 1Cu 5s 0.309113 1.068188 -0.415962 0.033370 0.239830 0.035741 1Cu 6s 0.052915 -0.343134 -0.013908 0.259249 0.355181 0.080140 1Cu 1pz 0.037301 -0.002657 -0.018001 -0.072104 0.029748 0.008207 1Cu 1px -0.008378 -0.019402 -0.010509 -0.017353 0.023270 0.015891 1Cu 1py 0.061936 -0.032048 -0.052851 0.044790 0.003265 -0.035034 1Cu 2pz -0.144985 0.012110 0.073514 0.282528 -0.113493 -0.034125 1Cu 2px 0.032540 0.077436 0.040535 0.069719 -0.089767 -0.062334 1Cu 2py -0.238029 0.125359 0.207100 -0.180289 -0.014638 0.134355 1Cu 3pz 0.245912 -0.035426 -0.156423 -0.504775 0.171173 0.077223 1Cu 3px -0.053347 -0.150791 -0.065515 -0.139430 0.146937 0.110361 1Cu 3py 0.374139 -0.221852 -0.368697 0.360530 0.041444 -0.209743 1Cu 1dz2 -0.012930 -0.003710 0.032532 0.009166 -0.021868 -0.002261 1Cu 1dxz 0.009613 -0.043213 -0.005818 -0.028440 0.034992 -0.011327 1Cu 1dyz -0.002934 0.003979 -0.004284 -0.029975 -0.001205 0.041999 1Cu 1dx2y2 -0.010095 0.042732 -0.010362 -0.013502 0.024279 0.014610 1Cu 1dxy 0.050116 -0.015713 -0.031816 0.044936 0.000424 -0.034429 1Cu 2dz2 0.018186 0.002504 -0.002757 -0.003960 0.018946 0.009163 1Cu 2dxz -0.003421 0.022646 0.008273 0.020700 -0.031017 0.014705 1Cu 2dyz 0.018654 0.019824 0.057916 0.032851 -0.013835 -0.016400 1Cu 2dx2y2 0.009749 -0.012442 0.011259 0.015346 -0.033991 -0.010391 1Cu 2dxy -0.050369 0.033765 0.043500 -0.035569 -0.003674 0.044866 1Cu 3dz2 -0.012927 0.000404 -0.213291 -0.033110 0.033844 -0.029533 1Cu 3dxz -0.051473 0.149058 0.001129 0.089881 -0.047732 -0.023457 1Cu 3dyz -0.100067 -0.169799 -0.374535 0.031457 0.090895 -0.170608 1Cu 3dx2y2 -0.010317 -0.206064 0.005865 0.008119 0.040838 -0.037728 1Cu 3dxy -0.026019 -0.100969 -0.048024 -0.091223 0.007778 -0.031283 1Cu 4pz -0.492439 -0.019186 0.381509 1.565919 -0.235703 -0.178729 1Cu 4px 0.059493 0.413217 0.023999 0.442154 -0.228585 -0.186856 1Cu 4py -0.289162 0.621277 1.034044 -0.819986 -0.052057 0.310346 1Cu 4dz2 0.093342 0.254153 0.178260 -0.230426 -0.264848 0.320860 1Cu 4dxz -0.101870 0.516287 0.260031 0.082582 -0.003938 -0.631214 1Cu 4dyz 0.245736 0.129080 0.200689 -0.285079 0.315572 0.018261 1Cu 4dx2y2 0.083608 -0.581045 0.193159 0.429947 0.560232 -0.074328 1Cu 4dxy 0.393888 -0.232613 0.443626 -0.484622 -0.493812 -0.305883 1Cu 1f0 -0.002035 -0.001123 -0.001573 0.009827 0.003916 0.001093 1Cu 1f+1 0.000648 -0.000244 -0.000886 0.000487 -0.001160 0.001580 1Cu 1f-1 -0.004674 -0.005592 -0.011053 0.004867 -0.000509 0.006270 1Cu 1f+2 0.001174 0.003809 0.003042 0.009660 0.005084 -0.003965 1Cu 1f-2 -0.001521 0.000523 -0.000327 0.009734 0.002564 0.003872 1Cu 1f+3 0.001405 -0.000435 -0.001848 -0.007702 -0.004287 0.000072 1Cu 1f-3 -0.000977 -0.000659 -0.003523 0.004129 0.001231 0.000033 2C 1s 0.003978 -0.004499 0.008606 0.002985 0.002820 -0.007100 2C 2s 0.019597 -0.015694 0.031500 0.007886 0.010018 -0.022579 2C 3s -0.796781 0.278248 -0.859843 0.058300 -0.281378 0.379710 2C 4s 4.032876 -1.212610 3.870902 -0.500635 1.524808 -1.508766 2C 5s -2.247858 -0.365560 0.160607 1.055213 -0.140063 -2.951662 2C 1pz -0.264620 0.099194 -0.291678 0.012474 -0.118144 0.125691 2C 1px -0.042500 0.044143 -0.022514 0.041714 -0.024098 0.043451 2C 1py -0.168644 0.058251 -0.194180 0.009957 -0.066795 0.086731 2C 2pz 2.836911 -1.113196 2.930616 -0.026602 1.234714 -1.371065 2C 2px 0.697478 -0.187118 0.642022 -0.208573 0.361943 -0.412537 2C 2py 1.126845 -0.884278 1.908811 -0.073205 0.775358 -1.096046 2C 3pz -0.380759 -0.106277 0.154762 0.245654 -0.051442 -0.751151 2C 3px -0.042510 0.005122 0.113819 -0.127278 0.073838 -0.148195 2C 3py -0.206104 0.138539 -0.023227 0.044398 -0.190925 -0.375810 2C 1dz2 -0.050207 0.067435 -0.002171 -0.058233 -0.015188 0.060034 2C 1dxz -0.006910 -0.034308 -0.115776 0.058000 0.000896 0.001284 2C 1dyz -0.079578 0.016228 -0.065139 0.029710 -0.008409 0.032254 2C 1dx2y2 -0.112774 -0.018366 -0.043883 0.038360 -0.031732 -0.026749 2C 1dxy -0.088026 0.004111 0.002587 0.003035 -0.009851 -0.015021 2C 2dz2 0.504296 -0.338557 0.729445 0.124381 0.319013 -0.387431 2C 2dxz 0.055873 -0.185531 0.351209 -0.127017 0.185986 -0.285984 2C 2dyz 0.936801 -0.360174 0.963323 -0.052495 0.367484 -0.487334 2C 2dx2y2 -0.035610 0.110100 -0.280229 -0.038944 -0.061689 0.163293 2C 2dxy 0.395527 -0.008483 0.081167 -0.159920 0.025428 0.055367 2C 1f0 -0.031915 0.061416 0.040996 -0.072703 -0.041578 -0.014261 2C 1f+1 -0.034045 -0.014976 -0.011106 0.089561 -0.033130 -0.053352 2C 1f-1 0.000845 -0.032081 0.062030 -0.032211 0.030666 -0.035468 2C 1f+2 -0.105333 0.040799 -0.062716 0.016595 -0.090019 0.001977 2C 1f-2 -0.023170 -0.012558 0.047425 0.101444 -0.009292 -0.013424 2C 1f+3 -0.035118 -0.010675 0.010293 0.062019 -0.011548 0.006541 2C 1f-3 0.106229 -0.004603 0.035463 -0.031224 0.043168 0.012217 3C 1s -0.007131 -0.009057 -0.002764 -0.004302 0.007519 0.002814 3C 2s -0.026924 -0.032901 -0.009728 -0.014329 0.024400 0.010871 3C 3s 0.753944 0.705215 0.248584 0.244870 -0.463296 -0.388498 3C 4s -3.388245 -2.973921 -1.051084 -1.000110 1.906792 2.096529 3C 5s -1.155416 -0.388743 -0.290350 -0.296088 2.897191 -0.190908 3C 1pz 0.154030 0.132283 0.071411 0.027193 -0.097751 -0.080470 3C 1px 0.094209 0.080273 0.011082 0.082963 -0.042489 -0.065166 3C 1py -0.261261 -0.251935 -0.063231 -0.051084 0.162513 0.149805 3C 2pz -1.286768 -1.730264 -0.632299 -0.451832 1.096068 0.812570 3C 2px -0.899760 -1.012710 -0.330592 -0.213249 0.569719 0.672111 3C 2py 2.588717 2.470701 0.756383 0.843431 -1.704579 -1.582028 3C 3pz -0.213739 0.063883 -0.174674 -0.137987 0.313873 -0.193767 3C 3px -0.038556 0.035907 0.044993 0.038760 0.292980 -0.035947 3C 3py 0.396042 0.178872 0.117575 0.110285 -0.739667 0.016335 3C 1dz2 -0.049701 -0.020811 0.031850 -0.035910 0.026055 0.032457 3C 1dxz -0.008514 0.041554 0.054108 0.034465 -0.029393 0.018272 3C 1dyz -0.077419 -0.075291 -0.002296 -0.063008 0.031195 0.026432 3C 1dx2y2 -0.044359 -0.088459 -0.059401 -0.047540 0.045315 0.020424 3C 1dxy -0.022722 -0.000790 0.026917 0.149879 0.024589 -0.027005 3C 2dz2 0.189781 0.145625 -0.094092 0.126068 -0.151638 -0.118962 3C 2dxz -0.187603 -0.315494 -0.168379 -0.204045 0.293989 0.128491 3C 2dyz 0.818661 0.721058 0.198843 0.225043 -0.454778 -0.368733 3C 2dx2y2 0.491003 0.763339 0.393262 0.132808 -0.486529 -0.407161 3C 2dxy 0.457915 0.487438 0.093542 0.163383 -0.296464 -0.325054 3C 1f0 0.001912 0.038867 0.026143 -0.021093 -0.024980 0.002205 3C 1f+1 -0.052464 0.008706 0.053091 0.028791 0.008098 0.050124 3C 1f-1 0.029530 0.004595 -0.138063 0.010097 0.010106 -0.071753 3C 1f+2 0.010422 0.011990 -0.026237 0.019764 -0.030498 -0.024824 3C 1f-2 0.060099 0.058602 0.020511 -0.006678 -0.014576 -0.055436 3C 1f+3 -0.042958 -0.065025 -0.074436 -0.069458 0.014891 0.036786 3C 1f-3 -0.045865 -0.037929 0.006212 0.006387 -0.047565 0.033819 4C 1s -0.016626 0.007595 -0.009481 0.002380 -0.004431 0.005325 4C 2s -0.061615 0.026976 -0.040389 0.009295 -0.018118 0.020015 4C 3s 0.877400 -0.457747 1.219898 -0.159756 0.117284 -0.805704 4C 4s -3.098750 1.835308 -5.432934 0.622301 -0.267544 4.094868 4C 5s 1.532510 -0.367681 -1.193095 0.004239 0.532777 2.194625 4C 1pz -0.206982 0.055667 -0.141481 0.038651 -0.078598 0.012695 4C 1px -0.028320 -0.007718 -0.050843 -0.057475 -0.028878 0.017142 4C 1py -0.134342 0.033045 -0.120244 -0.009718 -0.115679 0.020006 4C 2pz 2.758801 -1.094582 2.296892 -0.101391 1.525856 -0.589424 4C 2px 0.636679 -0.019077 0.717845 -0.007045 0.326853 -0.130521 4C 2py 1.829029 -0.670369 1.636533 -0.032194 1.209470 -0.392506 4C 3pz -0.936286 0.121709 -0.878488 0.825884 -0.668324 -1.496540 4C 3px 0.027592 0.174012 -0.262842 -0.268820 -0.370931 -0.101750 4C 3py -0.722448 -0.496604 -0.145208 0.495473 0.304925 -1.133076 4C 1dz2 0.100040 -0.067253 0.008690 -0.019779 0.062392 0.048000 4C 1dxz 0.111811 -0.076996 -0.029116 -0.041734 0.097276 -0.000157 4C 1dyz -0.134794 0.015626 0.084585 0.085909 -0.032525 -0.137545 4C 1dx2y2 -0.052546 -0.004012 -0.089863 0.017655 -0.046669 0.000482 4C 1dxy -0.009935 0.054792 0.063637 -0.090055 -0.028903 0.031701 4C 2dz2 -0.832204 0.371423 -0.725021 0.081946 -0.541746 0.311053 4C 2dxz -0.536321 0.257219 -0.242054 0.009133 -0.406072 -0.029001 4C 2dyz -0.847901 0.364656 -1.141955 0.033058 -0.389990 0.686016 4C 2dx2y2 0.662929 -0.103474 0.291271 0.018540 0.454401 0.035823 4C 2dxy -0.117688 -0.063343 -0.338253 0.053861 0.140420 -0.016944 4C 1f0 -0.071909 0.059148 -0.008520 -0.118964 -0.067983 -0.008531 4C 1f+1 -0.128951 -0.042761 0.033273 0.104470 -0.010279 -0.070459 4C 1f-1 -0.032331 -0.013929 0.023950 0.034218 -0.061413 -0.055932 4C 1f+2 0.043298 0.026830 -0.129137 0.010809 -0.040020 0.084277 4C 1f-2 0.002292 0.038754 -0.095910 -0.001334 -0.144055 -0.019063 4C 1f+3 -0.036135 -0.100737 0.003030 -0.060043 0.132866 -0.035927 4C 1f-3 0.029294 0.078463 0.020365 -0.041595 -0.145673 -0.000768 5C 1s 0.012290 0.011512 -0.000173 0.001232 -0.006365 -0.005641 5C 2s 0.046308 0.044223 0.001828 0.005790 -0.024509 -0.023259 5C 3s -1.189962 -1.129822 -0.391032 -0.211018 0.925403 0.234909 5C 4s 5.010897 4.880968 2.010250 0.986189 -4.590345 -0.755600 5C 5s 0.783293 0.508992 1.338358 -0.329627 -2.262968 0.493419 5C 1pz 0.077653 0.056436 0.012338 0.057233 -0.026221 -0.109846 5C 1px 0.053801 0.085421 0.047381 -0.036758 -0.022150 -0.089196 5C 1py -0.085392 -0.112439 -0.031410 -0.069404 0.025478 0.099683 5C 2pz -1.070719 -1.191501 -0.256540 -0.590259 0.508801 1.261527 5C 2px -0.802255 -0.827272 -0.212145 0.122182 0.239528 0.798001 5C 2py 1.743247 2.062455 0.503156 0.859429 -0.806110 -1.839408 5C 3pz -0.389840 -0.300250 0.288882 -0.149309 1.034774 0.396484 5C 3px -0.458656 0.311262 0.338697 -0.246838 0.510585 -0.195119 5C 3py 0.609287 -0.622493 -0.076881 0.398362 -1.338150 0.710500 5C 1dz2 0.034812 -0.021657 -0.156832 -0.061773 0.010832 0.041453 5C 1dxz 0.057491 0.022470 -0.003735 0.026782 0.065121 0.010962 5C 1dyz 0.000843 0.017936 0.187219 0.057749 -0.101229 0.041754 5C 1dx2y2 0.062204 0.070021 -0.123629 0.003720 0.029055 -0.106152 5C 1dxy 0.001557 0.033165 0.006642 0.055680 -0.020409 -0.042000 5C 2dz2 -0.297622 -0.257990 0.015093 0.061980 0.279888 -0.135204 5C 2dxz 0.149640 0.135585 0.071683 0.027300 -0.253686 -0.325327 5C 2dyz -0.845885 -0.810709 -0.484209 -0.283753 0.652150 0.392605 5C 2dx2y2 -0.605750 -0.573210 0.023258 -0.216849 0.167210 0.872633 5C 2dxy -0.494276 -0.481130 -0.110534 -0.204892 0.375887 0.404259 5C 1f0 -0.014568 0.030649 -0.075392 0.032946 -0.041150 -0.042466 5C 1f+1 -0.030973 0.081606 -0.016751 -0.045029 0.011019 -0.133180 5C 1f-1 0.030521 0.089344 -0.015590 -0.029566 -0.050108 -0.126751 5C 1f+2 0.005169 -0.039317 0.056930 -0.052513 -0.014736 0.167253 5C 1f-2 0.065726 0.079994 0.043256 0.042921 -0.070887 -0.020794 5C 1f+3 -0.055882 -0.088740 -0.117312 -0.045077 0.056506 -0.075529 5C 1f-3 0.029769 0.055936 -0.002390 -0.055313 -0.075310 -0.009144 6C 1s -0.010684 0.012991 0.000740 0.001249 0.005389 0.005248 6C 2s -0.040213 0.049760 0.005207 0.006343 0.019757 0.021373 6C 3s 1.023724 -1.280811 -0.487125 -0.314627 -0.733493 -0.171374 6C 4s -4.295949 5.531218 2.445841 1.548108 3.694592 0.457738 6C 5s -0.671978 0.665299 1.502788 0.042075 1.961429 -0.552193 6C 1pz 0.073563 -0.065261 -0.017541 -0.062994 -0.006717 -0.097998 6C 1px 0.037898 -0.088352 -0.047501 0.023864 -0.019452 -0.090360 6C 1py -0.073246 0.118720 0.031731 0.071808 0.004129 0.085259 6C 2pz -0.927963 1.304252 0.316917 0.678735 0.294529 1.140071 6C 2px -0.697621 0.903620 0.243068 -0.037931 0.135792 0.770370 6C 2py 1.488274 -2.234760 -0.582394 -0.988258 -0.470622 -1.652310 6C 3pz -0.370688 0.377597 -0.203536 0.374371 1.112108 0.378732 6C 3px -0.545111 -0.230184 -0.278604 0.322177 0.525445 -0.220759 6C 3py 0.677030 0.506965 -0.024129 -0.570308 -1.522340 0.723364 6C 1dz2 -0.046070 -0.010892 -0.151241 -0.063364 0.001569 -0.031269 6C 1dxz -0.039866 0.024240 -0.005534 0.026505 -0.053286 -0.011341 6C 1dyz 0.002698 0.016690 0.188971 0.081652 0.071520 -0.054213 6C 1dx2y2 -0.056070 0.076868 -0.118482 -0.004997 -0.021689 0.107325 6C 1dxy 0.006685 0.032097 0.005174 0.064955 0.015062 0.035391 6C 2dz2 0.271694 -0.310124 -0.025178 0.043835 -0.238573 0.132581 6C 2dxz -0.170790 0.160277 0.097031 0.017070 0.201902 0.292081 6C 2dyz 0.730944 -0.906398 -0.536259 -0.401415 -0.463616 -0.313648 6C 2dx2y2 0.547250 -0.624580 0.007802 -0.279835 -0.097020 -0.809932 6C 2dxy 0.429072 -0.539665 -0.151349 -0.234918 -0.290530 -0.350512 6C 1f0 -0.015465 -0.031832 0.071087 -0.038934 -0.037673 -0.039053 6C 1f+1 -0.042330 -0.075393 0.016700 0.032820 -0.003118 -0.142004 6C 1f-1 0.025705 -0.096292 0.007795 0.013123 -0.037896 -0.125939 6C 1f+2 0.008031 0.038203 -0.056352 0.066681 -0.024657 0.156861 6C 1f-2 0.053047 -0.087438 -0.048542 -0.065205 -0.051686 -0.011469 6C 1f+3 -0.032862 0.094336 0.119933 0.057939 0.047896 -0.076451 6C 1f-3 0.024968 -0.062835 -0.003972 0.029169 -0.066186 -0.013357 7C 1s 0.016806 0.005181 -0.010679 0.002504 0.005443 -0.005015 7C 2s 0.061917 0.018081 -0.044579 0.010145 0.022288 -0.018845 7C 3s -0.852912 -0.340749 1.267492 -0.085186 -0.254419 0.757333 7C 4s 2.984413 1.438691 -5.575284 0.206450 0.869228 -3.857253 7C 5s -1.596903 -0.137247 -1.081697 -0.368214 -0.265035 -2.083400 7C 1pz -0.206941 -0.026247 0.150229 -0.066810 -0.084156 0.008814 7C 1px -0.022914 0.009907 0.046583 0.053713 -0.030468 0.012669 7C 1py -0.132610 -0.016230 0.120194 -0.007687 -0.124769 0.014391 7C 2pz 2.773773 0.709858 -2.387222 0.397458 1.703759 -0.483745 7C 2px 0.586511 -0.053311 -0.714172 0.041137 0.361805 -0.120547 7C 2py 1.821859 0.425310 -1.675244 0.220058 1.336518 -0.325008 7C 3pz -0.865825 -0.004739 0.892917 -1.109897 -0.758950 -1.403494 7C 3px 0.033285 -0.192801 0.248700 0.194447 -0.402155 -0.114449 7C 3py -0.624240 0.600872 0.210291 -0.643820 0.250517 -1.071855 7C 1dz2 -0.095495 -0.051926 0.005910 -0.015444 -0.038744 -0.040187 7C 1dxz -0.120878 -0.064878 -0.018303 -0.045065 -0.084414 0.013050 7C 1dyz 0.126366 -0.003497 0.078605 0.093674 0.000624 0.117452 7C 1dx2y2 0.050465 -0.014571 -0.090856 0.041095 0.057471 0.006286 7C 1dxy 0.024464 0.052149 0.057415 -0.087482 0.036152 -0.026059 7C 2dz2 0.838711 0.262321 -0.739293 0.131499 0.581226 -0.281006 7C 2dxz 0.564427 0.167555 -0.275261 0.121296 0.399003 0.040316 7C 2dyz 0.848530 0.254998 -1.175888 0.043176 0.529397 -0.624593 7C 2dx2y2 -0.678783 0.000325 0.307790 -0.111093 -0.469196 -0.072936 7C 2dxy 0.069741 -0.090914 -0.327513 0.055638 -0.135830 0.029259 7C 1f0 -0.079802 -0.049925 0.010071 0.116241 -0.080959 -0.022100 7C 1f+1 -0.123896 0.061829 -0.020887 -0.114588 0.006516 -0.054662 7C 1f-1 -0.033800 0.019902 -0.022889 -0.050726 -0.056090 -0.049865 7C 1f+2 0.046312 -0.037746 0.117756 0.006224 -0.050588 0.081943 7C 1f-2 0.001224 -0.041048 0.088295 -0.017489 -0.146951 -0.016721 7C 1f+3 -0.026970 0.107598 0.005269 0.070183 0.128527 -0.040842 7C 1f-3 0.016628 -0.081494 -0.026186 0.023267 -0.139484 -0.002094 8C 1s 0.005851 -0.010019 -0.003520 -0.005490 -0.006106 -0.002297 8C 2s 0.022200 -0.036371 -0.012247 -0.017939 -0.019417 -0.009022 8C 3s -0.657189 0.791668 0.296451 0.304877 0.333179 0.329442 8C 4s 3.002247 -3.346917 -1.241821 -1.241508 -1.329693 -1.805460 8C 5s 1.101827 -0.628301 -0.534179 -0.829297 -2.866368 0.240875 8C 1pz 0.136529 -0.150294 -0.081805 -0.040260 -0.071224 -0.069072 8C 1px 0.084955 -0.091248 -0.014585 -0.094165 -0.020833 -0.052193 8C 1py -0.225185 0.283089 0.082022 0.072912 0.123810 0.134264 8C 2pz -1.050974 1.873442 0.725842 0.630534 0.849366 0.706518 8C 2px -0.759479 1.109028 0.364878 0.371624 0.422785 0.617367 8C 2py 2.261981 -2.775599 -0.939100 -1.071041 -1.247858 -1.369568 8C 3pz -0.202998 -0.034710 0.196549 0.180092 0.311308 -0.207909 8C 3px -0.055003 -0.017494 -0.025696 0.006268 0.294334 -0.037485 8C 3py 0.371063 -0.247087 -0.179560 -0.238814 -0.708606 0.042765 8C 1dz2 0.049814 -0.028206 0.025713 -0.028412 -0.016565 -0.026598 8C 1dxz 0.016141 0.038839 0.052611 0.042627 0.025267 -0.021835 8C 1dyz 0.061319 -0.082879 -0.006092 -0.063544 -0.025540 -0.020305 8C 1dx2y2 0.027468 -0.092240 -0.061085 -0.062856 -0.035515 -0.014561 8C 1dxy 0.029366 -0.008416 0.021300 0.149544 -0.033341 0.010684 8C 2dz2 -0.188790 0.176089 -0.068705 0.118971 0.097410 0.093214 8C 2dxz 0.164400 -0.335809 -0.185537 -0.243304 -0.217265 -0.087235 8C 2dyz -0.712197 0.816930 0.254836 0.270299 0.332432 0.316036 8C 2dx2y2 -0.376798 0.812835 0.425898 0.236454 0.389999 0.367247 8C 2dxy -0.395817 0.543671 0.119483 0.233937 0.213508 0.291352 8C 1f0 -0.003371 -0.039236 -0.027589 0.013396 -0.019546 0.001500 8C 1f+1 -0.058364 -0.000056 -0.047714 -0.033585 0.006962 0.048676 8C 1f-1 0.037245 -0.011605 0.133046 -0.011133 0.008839 -0.069357 8C 1f+2 0.015347 -0.015504 0.025050 -0.027635 -0.017530 -0.019868 8C 1f-2 0.052279 -0.065108 -0.024181 0.002854 -0.011478 -0.055275 8C 1f+3 -0.027867 0.065360 0.074799 0.074673 0.002963 0.026762 8C 1f-3 -0.034271 0.040889 -0.006392 -0.007305 -0.040743 0.035077 9C 1s -0.003939 -0.004216 0.008381 0.003787 -0.003864 0.006648 9C 2s 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0.111643 -0.014854 -0.049225 34O 1f0 -0.008201 0.012948 -0.001283 -0.003714 -0.005239 0.015545 34O 1f+1 -0.002372 0.015434 0.003395 0.002508 0.004571 0.001429 34O 1f-1 0.000865 -0.003048 -0.005606 -0.002738 -0.001558 0.003029 34O 1f+2 -0.001930 0.002970 0.012646 -0.008543 0.002751 -0.001863 34O 1f-2 0.002664 -0.003902 -0.001810 -0.009474 -0.000690 -0.004171 34O 1f+3 -0.006799 0.004497 -0.002478 0.013007 0.005252 -0.004658 34O 1f-3 0.005881 0.010471 -0.010065 -0.001624 -0.001789 0.021356 35O 1s -0.000192 0.003926 -0.000143 0.002262 0.004820 0.005880 35O 2s 0.000241 0.013899 -0.000585 0.008649 0.017492 0.018052 35O 3s -0.049019 -0.106178 -0.002463 -0.077648 -0.166767 -0.107132 35O 4s 0.373481 0.339691 -0.108157 0.208002 0.577626 -0.051269 35O 5s 0.610861 -0.750947 0.651758 -0.183223 0.390514 1.189722 35O 1pz -0.046908 -0.015104 -0.096174 0.311788 0.184949 0.043316 35O 1px -0.144625 0.072065 -0.048215 0.065312 0.093937 -0.059233 35O 1py 0.076094 -0.145011 0.217191 -0.154116 -0.353888 0.123465 35O 2pz 0.098761 0.012028 0.134943 -0.481866 -0.215999 -0.044634 35O 2px 0.435865 -0.085945 0.137602 -0.063966 0.088419 0.156410 35O 2py -0.012398 0.185294 -0.354325 0.222245 0.641947 -0.118473 35O 3pz 0.062165 0.269336 -0.304108 0.805921 0.405518 -0.017786 35O 3px -0.001479 0.046599 0.095074 0.150885 0.501342 0.674985 35O 3py 0.355662 -0.356990 0.400229 0.342372 -0.501264 0.469434 35O 1dz2 -0.001299 -0.006156 0.004373 0.000137 -0.003868 -0.000436 35O 1dxz 0.006832 0.001548 0.002898 -0.000363 -0.002507 0.001087 35O 1dyz -0.001327 0.003762 0.006685 -0.002324 -0.000668 0.003571 35O 1dx2y2 0.004308 -0.001623 0.001207 0.000906 -0.005990 0.000352 35O 1dxy 0.003224 0.005243 0.002362 0.001728 0.003029 0.002421 35O 2dz2 -0.111738 -0.038112 0.055605 -0.035180 -0.030932 -0.034185 35O 2dxz 0.085296 -0.009851 -0.076641 0.116248 0.080809 -0.017010 35O 2dyz -0.002907 -0.047102 0.079794 -0.028763 -0.036212 0.096899 35O 2dx2y2 -0.014504 0.093749 0.003170 0.103059 0.102344 -0.016054 35O 2dxy 0.115178 -0.072646 0.050276 -0.001084 -0.040031 0.109781 35O 1f0 -0.004633 -0.011893 0.002355 0.009044 -0.015579 0.002183 35O 1f+1 0.014146 -0.003398 -0.014343 0.010067 -0.002149 -0.002558 35O 1f-1 -0.009217 0.003273 0.016967 0.005024 -0.009143 -0.003184 35O 1f+2 0.002314 -0.001103 -0.002628 0.005644 -0.000601 -0.002839 35O 1f-2 0.008453 0.011014 -0.000600 0.004139 0.014680 -0.002643 35O 1f+3 -0.003051 -0.007803 -0.007042 0.000442 -0.010146 0.002759 35O 1f-3 -0.010708 0.010109 -0.002149 -0.007010 0.001633 -0.007791 450 451 452 453 454 455 2.86758 2.88176 2.88448 2.91033 2.91600 2.96887 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.001226 -0.000562 0.002658 -0.002982 0.001954 0.006314 0Cu 2s 0.001497 0.000069 -0.002002 -0.003196 0.002649 0.004487 0Cu 3s 0.019240 -0.007568 0.033322 -0.046103 0.031098 0.094114 0Cu 4s -0.036225 0.006234 0.009375 0.078153 -0.060573 -0.124305 0Cu 5s -0.220591 -0.032456 -0.442212 -0.611052 0.475382 0.371773 0Cu 6s 0.237203 -0.015287 -0.050710 0.394287 -0.277959 0.044929 0Cu 1pz -0.033419 0.001630 0.023073 0.020392 -0.024274 0.011432 0Cu 1px -0.026753 0.001106 -0.060177 -0.045991 0.032772 -0.056947 0Cu 1py -0.038253 -0.004397 -0.015278 0.003685 -0.013956 -0.021230 0Cu 2pz 0.134964 -0.007802 -0.091497 -0.080735 0.096976 -0.043724 0Cu 2px 0.105459 -0.004794 0.238192 0.180253 -0.128282 0.223100 0Cu 2py 0.150165 0.016927 0.060383 -0.015084 0.055297 0.083813 0Cu 3pz -0.274695 0.028293 0.168416 0.148522 -0.186623 0.063075 0Cu 3px -0.191403 0.012738 -0.433663 -0.317158 0.223256 -0.376736 0Cu 3py -0.269737 -0.027507 -0.109467 0.032533 -0.104534 -0.148630 0Cu 1dz2 0.007732 -0.020324 0.017021 -0.026345 -0.088835 0.000294 0Cu 1dxz 0.034602 -0.001986 0.034196 -0.000757 -0.042714 0.023880 0Cu 1dyz -0.012130 0.107960 0.005067 0.008111 0.011097 0.001695 0Cu 1dx2y2 0.029040 -0.009784 -0.053889 -0.077510 -0.012220 -0.030527 0Cu 1dxy 0.028545 0.040234 -0.001871 -0.014919 0.001194 0.004642 0Cu 2dz2 0.011868 0.055972 -0.022810 0.037883 0.087543 0.001272 0Cu 2dxz -0.033966 -0.001723 -0.043067 0.013276 0.035187 -0.024519 0Cu 2dyz 0.057077 -0.023204 -0.005039 -0.003932 -0.008387 -0.000451 0Cu 2dx2y2 -0.019716 0.021866 0.067615 0.060744 0.027341 0.031622 0Cu 2dxy -0.007456 -0.005749 0.009422 0.006861 0.009033 -0.004264 0Cu 3dz2 -0.118372 -0.184152 0.026437 -0.056119 0.057057 -0.014747 0Cu 3dxz -0.008894 0.021041 0.036882 -0.071275 0.057662 -0.016802 0Cu 3dyz -0.354693 -0.539173 0.002414 -0.014536 -0.012536 -0.016449 0Cu 3dx2y2 -0.092382 -0.057664 -0.054335 0.132883 -0.084019 0.020609 0Cu 3dxy -0.196704 -0.221449 -0.044844 0.056401 -0.068374 -0.001207 0Cu 4pz 0.738010 -0.154224 -0.314936 -0.321239 0.432808 0.067032 0Cu 4px 0.441972 -0.029802 0.778087 0.693582 -0.467922 0.179044 0Cu 4py 0.873798 0.067017 0.189159 -0.166746 0.436540 0.177919 0Cu 4dz2 0.684436 -0.691270 -0.090199 -0.411829 0.188106 0.184060 0Cu 4dxz -0.355005 0.254606 -0.050446 -0.426065 -0.011087 0.219705 0Cu 4dyz 0.771449 -1.757593 -0.053122 0.278583 0.629564 0.122394 0Cu 4dx2y2 0.597673 -0.203383 0.133997 0.411099 -0.496433 -0.228912 0Cu 4dxy 0.608736 -0.707879 0.010928 0.335535 -0.029203 -0.092704 0Cu 1f0 0.003227 -0.000402 -0.003345 -0.000020 0.000008 -0.000400 0Cu 1f+1 -0.003513 -0.001006 0.002769 0.001167 -0.000079 -0.001204 0Cu 1f-1 -0.008068 0.003870 0.001368 0.003109 -0.005038 -0.002821 0Cu 1f+2 0.010051 -0.001177 0.003179 -0.000484 0.002844 0.001139 0Cu 1f-2 -0.006491 -0.002329 0.001742 0.001182 -0.002280 -0.001298 0Cu 1f+3 -0.003816 0.000898 0.005020 0.000693 -0.001989 -0.000882 0Cu 1f-3 0.003088 0.001042 0.003166 -0.000324 -0.000448 -0.000454 1Cu 1s 0.001871 0.000424 -0.003066 -0.003070 0.002242 0.004741 1Cu 2s 0.001580 -0.000222 0.001897 -0.003417 0.002717 0.004282 1Cu 3s 0.028148 0.005418 -0.039060 -0.047634 0.035130 0.072303 1Cu 4s -0.048353 -0.003039 -0.000911 0.083460 -0.065746 -0.097946 1Cu 5s -0.162709 -0.017165 0.403214 -0.640252 0.488571 0.291429 1Cu 6s 0.297684 0.051242 0.062001 0.384531 -0.264483 -0.008435 1Cu 1pz 0.041397 -0.002033 0.019319 -0.021243 0.025166 -0.007987 1Cu 1px 0.027880 0.001905 -0.057265 0.048523 -0.031825 0.050906 1Cu 1py 0.039410 -0.002237 -0.019055 -0.002774 0.014659 0.017764 1Cu 2pz -0.165623 0.006512 -0.076467 0.084077 -0.100286 0.030189 1Cu 2px -0.109459 -0.007873 0.226724 -0.190130 0.124481 -0.199027 1Cu 2py -0.154677 0.008188 0.075183 0.011369 -0.057879 -0.070121 1Cu 3pz 0.323073 0.002985 0.139309 -0.154459 0.190903 -0.038734 1Cu 3px 0.195315 0.017845 -0.413575 0.333918 -0.215850 0.330981 1Cu 3py 0.277699 -0.009671 -0.135972 -0.024800 0.107623 0.124344 1Cu 1dz2 0.002841 0.017394 -0.017079 -0.028190 -0.090011 0.001886 1Cu 1dxz 0.037274 0.001191 -0.034896 -0.000106 -0.042778 0.025227 1Cu 1dyz -0.010448 -0.113000 -0.004416 0.014744 0.013030 0.002843 1Cu 1dx2y2 0.034507 0.005010 0.045848 -0.081126 -0.013576 -0.024569 1Cu 1dxy 0.027721 -0.039574 -0.000988 -0.014600 0.002135 0.001091 1Cu 2dz2 0.018088 -0.058020 0.022855 0.040453 0.088137 -0.001810 1Cu 2dxz -0.035023 0.003457 0.043789 0.012012 0.035251 -0.026585 1Cu 2dyz 0.056710 0.012898 0.003776 -0.007721 -0.010503 -0.002404 1Cu 2dx2y2 -0.026395 -0.020141 -0.060030 0.065215 0.028253 0.027031 1Cu 2dxy -0.006248 -0.001384 -0.007660 0.008222 0.007724 0.000847 1Cu 3dz2 -0.121827 0.210790 -0.029114 -0.058535 0.057152 -0.007265 1Cu 3dxz -0.019791 -0.023753 -0.040050 -0.066553 0.055621 -0.015392 1Cu 3dyz -0.364067 0.616459 0.004471 -0.035704 -0.016506 -0.009949 1Cu 3dx2y2 -0.088302 0.075061 0.065789 0.125574 -0.080179 0.007244 1Cu 3dxy -0.197488 0.250526 0.056682 0.045071 -0.067796 -0.006601 1Cu 4pz -0.802068 -0.070434 -0.245568 0.329589 -0.438095 -0.129940 1Cu 4px -0.438811 -0.044390 0.743694 -0.714332 0.448529 -0.086169 1Cu 4py -0.866349 0.019828 0.276795 0.144394 -0.431223 -0.151709 1Cu 4dz2 0.674445 0.659454 0.029387 -0.422340 0.180098 0.228181 1Cu 4dxz -0.378286 -0.285440 0.043886 -0.424085 -0.010654 0.274645 1Cu 4dyz 0.825882 1.742014 0.022953 0.232383 0.638813 0.185434 1Cu 4dx2y2 0.675310 0.255723 -0.129173 0.412069 -0.477452 -0.319054 1Cu 4dxy 0.558251 0.711054 -0.003634 0.320397 -0.020144 -0.070181 1Cu 1f0 -0.002650 0.000214 -0.003273 0.000303 -0.000034 -0.000113 1Cu 1f+1 0.003533 -0.001082 0.002533 -0.001248 0.000053 0.001411 1Cu 1f-1 0.007668 0.004303 0.000579 -0.003068 0.004544 0.002384 1Cu 1f+2 -0.008816 -0.000677 0.003746 0.000274 -0.002637 -0.000522 1Cu 1f-2 0.006944 -0.002175 0.001341 -0.000968 0.002206 0.001313 1Cu 1f+3 0.003287 0.000541 0.004803 -0.000984 0.001901 0.001266 1Cu 1f-3 -0.002805 0.001417 0.003309 0.000101 0.000387 0.000472 2C 1s 0.001988 -0.002132 0.000560 0.002833 -0.005305 0.002054 2C 2s 0.008709 -0.007801 0.001147 0.010347 -0.013181 0.003710 2C 3s -0.409843 0.237439 0.073398 -0.261585 -0.223586 0.405271 2C 4s 1.995955 -1.090476 -0.442528 1.280513 1.589216 -1.916786 2C 5s -0.377691 -0.568379 0.072906 -0.118574 -1.221574 -0.626625 2C 1pz -0.124041 0.102833 0.034199 -0.019387 -0.062808 0.152793 2C 1px -0.072228 -0.059234 -0.012954 0.017778 -0.021365 0.005026 2C 1py -0.121776 0.035562 0.015147 -0.047487 -0.078343 0.136979 2C 2pz 1.388939 -1.069574 -0.424170 0.713121 0.409902 -0.728671 2C 2px 0.358912 0.767491 0.477405 -0.056769 0.096500 -0.143792 2C 2py 0.904676 -0.438910 -0.044962 1.290672 0.436805 -0.711782 2C 3pz -0.051484 -0.156102 -0.009445 0.029190 -0.112838 -0.142056 2C 3px -0.058177 -0.122534 0.032682 0.006350 -0.060150 -0.005967 2C 3py -0.079652 -0.103611 0.013249 0.154611 -0.138059 -0.288543 2C 1dz2 -0.086789 -0.016264 -0.030243 -0.003588 -0.048825 -0.010103 2C 1dxz 0.055490 0.069828 0.055942 -0.093367 0.030789 0.059686 2C 1dyz 0.019689 -0.003718 -0.002267 0.001977 0.032456 0.022250 2C 1dx2y2 0.043908 -0.041308 -0.013244 0.112199 0.040229 -0.136995 2C 1dxy 0.007023 0.065662 0.050650 0.083519 0.010622 -0.072048 2C 2dz2 0.324103 -0.381642 -0.118945 0.379734 0.092363 -0.141179 2C 2dxz 0.271314 0.053017 0.019248 0.443210 0.133267 -0.137398 2C 2dyz 0.399358 -0.044309 0.089767 0.225307 0.039041 -0.229311 2C 2dx2y2 -0.190231 0.434120 0.263793 -0.528467 -0.153806 0.234222 2C 2dxy 0.082495 -0.320157 -0.368065 -0.329488 -0.049358 0.150341 2C 1f0 0.052660 -0.052622 0.018985 0.179341 -0.006472 -0.003874 2C 1f+1 0.056282 0.025521 -0.006131 0.116281 -0.012969 0.082069 2C 1f-1 0.055546 -0.022330 0.007288 0.070880 -0.002529 -0.026876 2C 1f+2 0.036194 0.006615 -0.005772 0.081734 0.025789 -0.046338 2C 1f-2 -0.003026 0.000570 -0.044601 0.029166 0.002257 -0.032372 2C 1f+3 -0.047663 -0.028039 -0.035008 0.041160 -0.069669 0.041868 2C 1f-3 -0.003611 -0.030797 -0.016845 -0.069399 0.031842 0.021662 3C 1s -0.002676 0.000932 -0.001706 0.005642 -0.001425 0.002910 3C 2s -0.010748 0.001438 -0.003653 0.014891 -0.006734 0.006161 3C 3s 0.509309 0.168721 -0.127829 0.120239 0.333954 0.414258 3C 4s -2.493256 -0.917798 0.816770 -1.056158 -1.783936 -2.053028 3C 5s 0.423445 -0.256355 -0.579737 1.205173 0.610455 -0.333935 3C 1pz 0.115755 0.006708 -0.020645 0.048331 0.063572 0.129710 3C 1px 0.076783 0.096978 -0.031485 0.012965 0.047390 0.077760 3C 1py -0.168814 -0.031094 0.036129 -0.051956 -0.032453 -0.143394 3C 2pz -0.722685 0.016425 0.042754 -0.056124 -1.208421 -0.674432 3C 2px -0.661307 -1.137697 0.636805 0.080363 -0.683005 -0.316612 3C 2py 1.852426 0.254613 -0.271706 0.164727 0.831189 0.765795 3C 3pz 0.184421 -0.155981 -0.048064 0.163339 -0.033805 -0.214376 3C 3px -0.043662 0.035126 0.010253 0.093706 -0.053099 -0.141732 3C 3py 0.009317 0.142907 0.095104 -0.133676 -0.037200 0.065118 3C 1dz2 -0.043269 0.058053 -0.028076 -0.018763 0.062725 0.103024 3C 1dxz -0.049683 -0.042539 0.026654 -0.016697 0.084133 0.101259 3C 1dyz 0.028591 -0.032781 0.028752 0.006272 0.059497 0.034167 3C 1dx2y2 0.011997 -0.065987 0.043213 0.008418 -0.081877 -0.058127 3C 1dxy -0.085003 0.030358 -0.048459 0.007983 -0.031355 -0.063833 3C 2dz2 0.248675 -0.294659 0.241422 0.002953 -0.118766 -0.079370 3C 2dxz -0.151245 0.254106 -0.251036 0.023406 -0.522013 -0.278878 3C 2dyz 0.481924 0.052840 -0.084603 0.001716 0.031789 0.110015 3C 2dx2y2 0.271963 0.174881 -0.200022 -0.019983 0.628674 0.234757 3C 2dxy 0.395181 0.442394 -0.213899 -0.071759 0.308885 0.163012 3C 1f0 0.026604 -0.035942 0.025962 -0.035487 0.044051 0.034821 3C 1f+1 -0.063764 0.036105 -0.004114 -0.077891 0.077644 -0.006969 3C 1f-1 0.046783 -0.022827 -0.020591 0.009030 -0.116866 -0.048851 3C 1f+2 0.087941 0.020310 -0.054631 -0.014087 0.069362 0.041163 3C 1f-2 0.006474 0.007034 0.023654 0.009518 -0.035522 -0.041730 3C 1f+3 0.010800 -0.045122 -0.012117 0.015380 -0.046167 0.020969 3C 1f-3 0.036883 -0.016707 -0.024061 -0.085520 0.151271 -0.067545 4C 1s -0.007361 0.001681 -0.000176 -0.001717 -0.001393 0.000071 4C 2s -0.028973 0.007561 0.000386 -0.005847 -0.007677 0.004759 4C 3s 0.750421 -0.345092 -0.050779 0.438283 0.063549 -0.485282 4C 4s -3.196254 1.718292 0.274525 -2.385810 -0.138204 1.538189 4C 5s -1.469119 0.703793 0.037519 -0.664447 0.051765 -0.146841 4C 1pz -0.047451 0.073723 0.010293 -0.081744 -0.115806 0.041540 4C 1px 0.048950 -0.086839 0.057018 -0.033955 -0.004372 0.015491 4C 1py -0.040794 0.014394 0.031138 -0.011659 -0.036915 0.034878 4C 2pz 1.016606 -0.824038 -0.085712 0.884405 0.879019 -0.670952 4C 2px -0.025574 0.564100 -0.651754 0.156106 0.087516 -0.024660 4C 2py 0.658622 -0.268829 -0.313508 0.390672 0.429489 -0.394203 4C 3pz -1.136186 -0.213355 0.223801 0.157358 -0.662775 -0.720452 4C 3px -0.047189 0.247750 -0.323411 0.034888 -0.040193 -0.042563 4C 3py -0.698643 -0.159857 -0.070254 -0.345802 -0.349723 -0.331686 4C 1dz2 -0.135008 -0.028571 -0.099915 -0.196014 -0.100760 0.124697 4C 1dxz -0.043481 0.074451 0.147127 -0.118404 -0.007480 0.059903 4C 1dyz 0.136306 -0.001366 0.048377 0.279857 0.007411 -0.036808 4C 1dx2y2 -0.070874 0.074755 0.057890 -0.148721 -0.005523 -0.081349 4C 1dxy -0.031693 -0.106471 -0.027500 0.039098 -0.064112 -0.039232 4C 2dz2 -0.240847 -0.111437 0.196994 -0.053298 -0.243510 0.039155 4C 2dxz -0.009918 0.593930 -0.110699 -0.099771 -0.215473 0.038803 4C 2dyz -0.754888 0.160581 -0.041292 -0.561472 -0.248572 0.333576 4C 2dx2y2 0.155866 -0.208810 -0.226838 0.157638 0.230974 0.249870 4C 2dxy 0.034746 0.921221 0.277925 -0.115990 0.171112 0.215866 4C 1f0 -0.019718 -0.033364 -0.030770 0.077241 -0.033208 -0.084127 4C 1f+1 0.033871 -0.007088 0.016782 0.023155 -0.061594 -0.151704 4C 1f-1 -0.024017 -0.044970 -0.009300 0.107383 -0.082047 0.060616 4C 1f+2 -0.044962 0.006270 0.018329 0.009917 0.030444 0.105860 4C 1f-2 0.024500 0.079105 0.075346 0.106248 0.054892 0.050103 4C 1f+3 0.075884 -0.039501 0.008571 -0.078783 -0.034216 0.014329 4C 1f-3 0.039396 -0.050848 0.001637 0.087581 0.078741 -0.129564 5C 1s 0.004422 0.001060 -0.001008 0.000491 0.002058 0.000394 5C 2s 0.022229 0.004269 -0.004649 0.004248 0.008372 0.006289 5C 3s -0.822750 -0.283040 0.089145 0.106787 -0.491514 -0.494164 5C 4s 3.746807 1.398886 -0.360518 -0.678470 2.616733 1.592264 5C 5s 1.750147 0.401773 0.281229 -0.402370 0.731882 -0.056238 5C 1pz 0.081617 -0.015944 -0.049126 0.024406 0.024088 0.036887 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0.003660 0.012601 0.007585 31O 1s 0.000978 0.001995 -0.013137 0.002055 -0.004498 -0.013527 31O 2s 0.003801 0.010993 -0.046582 0.007811 -0.014030 -0.045395 31O 3s -0.027643 -0.185431 0.324424 -0.082867 0.086257 0.359236 31O 4s 0.272928 1.000829 -0.491602 0.260031 0.033548 -0.848538 31O 5s -1.553190 -0.241255 1.330691 0.489605 -0.733018 0.470355 31O 1pz -0.090137 0.043900 -0.183259 0.094849 0.251041 0.016787 31O 1px -0.074912 -0.127834 0.116513 0.065053 0.002945 -0.016936 31O 1py 0.106652 0.124528 0.042142 0.025880 0.219614 0.032620 31O 2pz 0.112309 0.054128 0.381853 -0.070018 -0.342402 -0.142770 31O 2px 0.170810 -0.124679 -0.188013 -0.203028 0.033634 0.191705 31O 2py -0.110888 -0.407395 -0.095298 -0.135373 -0.342526 0.062430 31O 3pz -0.644350 0.277842 0.214409 0.201558 0.094459 0.069586 31O 3px 0.675894 -0.738230 -0.308037 -0.003441 0.396224 -0.361860 31O 3py 0.155836 -0.491621 -0.201581 -0.126664 0.699211 -0.110579 31O 1dz2 0.004494 -0.001173 -0.001779 -0.001470 0.001223 -0.000944 31O 1dxz 0.001057 0.005364 -0.003697 0.006398 -0.000237 0.005025 31O 1dyz 0.001884 0.009615 -0.004370 -0.000589 0.003670 0.005695 31O 1dx2y2 -0.002835 0.001115 0.008726 -0.000273 -0.000372 0.006376 31O 1dxy -0.000276 -0.000822 -0.000451 -0.001846 0.002497 -0.005565 31O 2dz2 0.093148 -0.125085 0.076733 0.017340 0.081358 -0.013914 31O 2dxz 0.041844 -0.033876 -0.018260 0.033068 -0.018146 0.012290 31O 2dyz 0.142246 0.202196 -0.095514 -0.050908 0.048363 0.013877 31O 2dx2y2 0.002304 0.158946 -0.021744 -0.030679 0.026559 0.002264 31O 2dxy -0.005455 0.112941 -0.021928 0.047813 -0.045310 0.044803 31O 1f0 0.007683 0.000887 -0.006512 -0.012743 0.002034 0.003325 31O 1f+1 0.011785 0.016957 -0.007726 0.007882 -0.022632 0.010465 31O 1f-1 -0.009824 0.004796 -0.003479 0.006041 -0.013945 -0.000676 31O 1f+2 0.000455 0.001041 0.011784 0.003675 0.007151 0.006509 31O 1f-2 -0.004952 0.016982 -0.004733 0.001353 0.003563 -0.014172 31O 1f+3 0.000028 -0.010019 0.013535 0.005050 0.002526 0.016306 31O 1f-3 -0.003460 0.012285 0.001976 -0.004278 -0.013003 -0.009236 32O 1s 0.006495 0.000483 0.027676 0.006571 -0.002127 -0.036681 32O 2s 0.024172 0.002281 0.092160 0.021332 -0.007328 -0.123006 32O 3s -0.208530 -0.030023 -0.559755 -0.106790 0.044403 0.763673 32O 4s 0.468077 0.085469 0.612022 0.207533 -0.139862 -0.992841 32O 5s -0.320917 -0.029778 -0.396674 -1.088112 0.602272 1.315765 32O 1pz 0.041467 0.024803 0.099946 -0.039049 0.057649 -0.097198 32O 1px -0.050452 0.021593 -0.292307 0.164281 -0.132248 0.285829 32O 1py 0.079876 0.019600 -0.017090 0.165724 -0.131925 -0.060698 32O 2pz -0.006516 0.224796 -0.196749 0.064321 -0.041051 0.245256 32O 2px 0.066724 0.042638 0.539680 -0.145372 0.189230 -0.618005 32O 2py -0.078052 -0.016646 -0.060059 -0.383126 0.255257 0.253126 32O 3pz 0.313401 0.347750 0.005140 0.136232 0.076703 -0.011464 32O 3px -0.201945 0.091026 -0.056512 -0.137258 0.120545 0.289995 32O 3py 0.184173 0.029107 -0.110458 0.064235 -0.076551 0.146162 32O 1dz2 -0.004240 -0.004426 0.001228 0.003987 -0.001983 -0.005053 32O 1dxz 0.005119 0.002862 0.000943 0.004429 -0.000515 -0.002477 32O 1dyz 0.001709 -0.007384 0.000244 0.000123 -0.000570 -0.000480 32O 1dx2y2 -0.002825 0.000280 0.000202 -0.003818 0.003077 0.004219 32O 1dxy 0.004447 -0.002682 -0.000402 -0.002268 0.002681 0.002392 32O 2dz2 0.036649 0.071374 -0.011397 -0.018436 0.003530 0.037998 32O 2dxz 0.084524 -0.076608 -0.005084 -0.033413 -0.003462 0.022797 32O 2dyz 0.053270 0.130955 -0.037346 0.017299 0.027827 0.065606 32O 2dx2y2 -0.036260 -0.037861 0.019834 -0.034581 0.010678 -0.002829 32O 2dxy 0.045829 0.038019 0.084265 0.029594 0.021670 -0.110962 32O 1f0 0.006556 -0.001259 -0.005336 -0.004666 0.002870 0.007484 32O 1f+1 -0.002925 -0.002160 0.003305 0.002470 -0.002468 -0.004037 32O 1f-1 0.011712 0.007161 -0.011889 -0.002586 0.002945 0.012849 32O 1f+2 -0.005708 -0.001731 0.001657 0.001096 0.000380 -0.003590 32O 1f-2 -0.002394 -0.007000 -0.008823 -0.003168 -0.002285 0.007853 32O 1f+3 -0.003364 -0.001223 -0.002335 -0.003707 0.003763 0.003311 32O 1f-3 0.003648 0.004070 -0.001107 0.003564 0.001852 0.001404 33O 1s 0.002505 0.001398 -0.012166 0.009722 -0.000114 -0.015472 33O 2s 0.009052 -0.000702 -0.044586 0.031676 -0.000738 -0.053299 33O 3s -0.086367 0.108850 0.334223 -0.206605 0.019364 0.414312 33O 4s 0.239545 -0.919025 -0.658713 0.164240 -0.070307 -0.881605 33O 5s 0.387579 0.934877 1.270082 0.558651 -0.713262 0.695389 33O 1pz -0.071476 0.092877 -0.072730 0.077667 0.077484 -0.047795 33O 1px -0.043388 0.175734 0.179411 0.036723 0.047526 0.021439 33O 1py 0.136963 0.038041 -0.095507 -0.141265 -0.135951 -0.050018 33O 2pz 0.165996 -0.329770 0.090905 -0.085036 -0.208442 -0.050864 33O 2px -0.020404 -0.038746 -0.267264 -0.067844 0.019621 0.092971 33O 2py -0.279883 -0.016311 0.215374 0.163209 0.120896 0.085810 33O 3pz 0.398544 -0.356190 0.149088 0.338204 0.250828 0.184671 33O 3px -0.495663 0.456404 -0.263832 -0.133705 0.180693 -0.418489 33O 3py 0.287523 0.141012 0.040738 -0.409703 -0.118849 -0.037336 33O 1dz2 0.004443 0.005552 -0.004527 0.001133 0.001750 -0.003186 33O 1dxz -0.005282 -0.009376 -0.006408 0.000079 -0.002057 0.001952 33O 1dyz 0.005104 0.009946 0.005640 0.003896 0.000160 0.001716 33O 1dx2y2 -0.002710 0.004178 0.007383 -0.002703 0.004649 0.002280 33O 1dxy 0.001115 -0.003457 0.002667 0.002956 -0.003841 0.003961 33O 2dz2 -0.035945 0.114182 -0.007440 0.093434 -0.018508 -0.002767 33O 2dxz -0.047466 -0.000724 -0.011283 -0.009891 0.025277 -0.035395 33O 2dyz -0.026843 0.290631 0.137899 0.026996 -0.097981 -0.003315 33O 2dx2y2 0.045412 -0.092593 -0.029567 -0.043104 0.067068 0.013309 33O 2dxy 0.075349 -0.090140 -0.056614 0.069998 0.058806 -0.008946 33O 1f0 0.001085 0.003057 -0.008020 -0.001168 0.001432 -0.005672 33O 1f+1 -0.011005 0.008005 0.014147 -0.013245 -0.010517 0.024402 33O 1f-1 0.010673 0.006375 0.002194 -0.005289 -0.000627 0.001623 33O 1f+2 0.000407 -0.010705 -0.001455 0.006545 -0.004619 -0.010765 33O 1f-2 0.017364 0.001388 0.002487 0.020162 0.013846 -0.001307 33O 1f+3 0.001818 0.001113 0.010293 -0.002665 -0.012401 0.006525 33O 1f-3 0.008734 -0.012343 -0.009312 0.023541 0.005181 0.006056 34O 1s -0.000422 0.000188 0.012877 0.002815 -0.006142 -0.018152 34O 2s -0.001122 -0.004504 0.046633 0.009840 -0.018642 -0.062177 34O 3s 0.012343 0.118398 -0.346268 -0.089283 0.107483 0.478192 34O 4s 0.100850 -0.825912 0.642432 0.241409 0.012021 -1.008450 34O 5s -0.863513 1.320005 -0.989684 0.509222 -0.554685 0.697219 34O 1pz -0.369018 -0.117825 0.133868 0.125219 0.127906 -0.050251 34O 1px -0.092987 -0.162250 0.201045 0.007454 0.046881 -0.048110 34O 1py -0.321258 -0.270323 0.049116 0.129096 -0.001057 0.003950 34O 2pz 0.565754 0.280769 -0.273923 -0.158741 -0.146327 0.103814 34O 2px 0.058142 0.061550 -0.276103 0.135481 -0.065873 -0.119760 34O 2py 0.513811 0.431973 -0.097414 -0.227943 0.004424 0.043212 34O 3pz -0.151337 -0.049551 0.066975 0.106711 0.451787 -0.091355 34O 3px -0.445206 -0.532093 -0.248535 0.082827 -0.169922 0.314147 34O 3py -0.899730 -0.027849 0.101988 0.184514 0.004937 -0.008475 34O 1dz2 -0.000221 -0.008814 0.003197 0.005462 0.001452 -0.001130 34O 1dxz 0.003221 0.008097 0.000044 -0.000066 -0.001014 -0.003332 34O 1dyz 0.005326 -0.007080 0.006833 -0.003955 0.006479 -0.002755 34O 1dx2y2 -0.001109 0.008645 -0.009451 -0.001595 -0.002328 -0.000586 34O 1dxy 0.002854 -0.007982 -0.003676 -0.003034 0.003129 0.006003 34O 2dz2 0.035528 -0.052756 -0.002955 0.047797 0.008249 -0.023954 34O 2dxz -0.055507 0.203748 -0.089066 0.084657 0.017600 -0.012138 34O 2dyz 0.166605 -0.182345 0.070455 -0.050346 0.073410 0.020823 34O 2dx2y2 -0.030537 -0.062776 -0.002978 0.010475 0.036325 0.023512 34O 2dxy -0.090546 -0.194203 0.016208 -0.041038 0.030502 -0.051107 34O 1f0 0.006173 -0.017818 0.009681 0.004754 -0.016373 0.001018 34O 1f+1 -0.003729 -0.003008 0.001671 -0.008562 -0.014143 0.004307 34O 1f-1 0.008540 -0.004725 0.008849 -0.003401 0.003740 -0.006749 34O 1f+2 0.008598 0.004526 0.001788 -0.001859 0.022140 0.003468 34O 1f-2 0.001186 -0.003578 -0.000265 -0.007103 -0.003397 -0.009370 34O 1f+3 0.013004 0.007376 0.007655 -0.005166 0.005813 0.002223 34O 1f-3 -0.007627 -0.004223 0.015221 -0.005640 -0.011483 -0.027760 35O 1s 0.005924 0.003332 0.013366 0.003812 0.002603 -0.014780 35O 2s 0.018900 0.015014 0.047431 0.011488 0.007439 -0.049972 35O 3s -0.117156 -0.193290 -0.339307 -0.077291 -0.016561 0.389460 35O 4s -0.092327 0.883341 0.562647 0.058665 -0.196906 -0.920809 35O 5s 1.633727 -0.491956 -1.128168 0.727238 -0.139598 0.695249 35O 1pz -0.033733 -0.228637 -0.064605 0.122737 0.090055 -0.011070 35O 1px -0.020752 0.026180 0.107354 0.020718 0.101545 -0.005299 35O 1py 0.133558 0.153792 0.222905 -0.203994 -0.169363 -0.004061 35O 2pz 0.092810 0.343732 0.086354 -0.207475 -0.158745 0.014703 35O 2px 0.097031 0.264877 -0.145235 0.040875 -0.282112 -0.178250 35O 2py -0.130046 -0.190383 -0.414106 0.311716 0.205270 -0.106549 35O 3pz -0.635337 0.003629 -0.033949 0.345771 -0.061978 -0.088655 35O 3px 0.571830 0.806032 -0.294168 0.458424 0.157147 0.416179 35O 3py 0.138949 0.442197 -0.053264 -0.138683 -0.283578 0.038118 35O 1dz2 -0.006289 0.001961 0.003689 -0.000385 -0.001598 0.003214 35O 1dxz -0.004314 -0.000642 0.008711 -0.001443 -0.001760 -0.007769 35O 1dyz 0.001602 -0.006040 -0.002509 0.007039 -0.003280 -0.002001 35O 1dx2y2 0.000034 -0.000506 -0.002866 -0.000907 0.001589 0.001464 35O 1dxy -0.005501 -0.011420 -0.004715 0.003608 0.003996 -0.005643 35O 2dz2 0.027352 -0.082371 -0.000701 -0.012325 0.055929 -0.007122 35O 2dxz -0.007805 -0.119381 -0.015764 0.030136 -0.021700 0.041270 35O 2dyz 0.174009 -0.187764 -0.069395 0.070926 -0.000357 0.011528 35O 2dx2y2 -0.070119 0.152497 0.079338 0.008585 0.019193 0.062446 35O 2dxy 0.069575 -0.098959 -0.059977 0.016310 0.004699 -0.014901 35O 1f0 -0.009371 -0.002324 -0.008353 -0.003745 -0.005536 0.008120 35O 1f+1 -0.013141 -0.008494 0.004387 -0.007737 -0.009079 0.011122 35O 1f-1 -0.010073 -0.012593 -0.004509 0.007426 -0.008080 0.003566 35O 1f+2 0.009430 0.004522 0.010115 -0.005491 0.008464 -0.009639 35O 1f-2 0.001432 0.001958 0.010903 0.002269 0.001829 -0.006593 35O 1f+3 -0.004664 -0.018220 -0.004407 -0.025501 0.005421 -0.006318 35O 1f-3 -0.003227 -0.002275 0.003284 0.008216 0.009522 0.010530 456 457 458 459 460 461 2.97346 2.97963 2.98317 2.98431 2.99269 3.00677 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.010185 -0.000352 -0.009212 0.002961 -0.001035 -0.006753 0Cu 2s 0.000726 -0.000177 -0.001072 -0.002336 -0.000539 -0.005600 0Cu 3s 0.140205 -0.005164 -0.127382 0.036663 -0.015077 -0.101256 0Cu 4s -0.163468 0.003604 0.160894 -0.007204 0.019272 0.190294 0Cu 5s 0.341102 -0.009527 -0.289800 0.172364 -0.128094 -0.634931 0Cu 6s 0.380364 0.012030 -0.326063 -0.147836 0.130253 -0.040755 0Cu 1pz 0.018112 0.022788 -0.015901 0.003475 -0.031867 -0.003844 0Cu 1px -0.042086 0.007713 0.054902 -0.015358 -0.009117 0.010186 0Cu 1py -0.029114 0.002318 0.005858 0.020846 -0.003717 -0.017016 0Cu 2pz -0.070903 -0.090220 0.064351 -0.012548 0.127327 0.014881 0Cu 2px 0.167314 -0.030816 -0.217066 0.061801 0.036076 -0.040018 0Cu 2py 0.114231 -0.008138 -0.021929 -0.082881 0.017146 0.068558 0Cu 3pz 0.127638 0.161901 -0.129053 0.014443 -0.245943 -0.026910 0Cu 3px -0.315750 0.055765 0.401147 -0.117520 -0.069832 0.075628 0Cu 3py -0.197561 0.009455 0.033943 0.157882 -0.047205 -0.136871 0Cu 1dz2 0.000017 -0.013712 0.000848 -0.004119 -0.016779 0.025368 0Cu 1dxz -0.015628 -0.013036 -0.019298 0.033572 0.024777 0.024256 0Cu 1dyz -0.020827 0.012591 0.016163 0.005594 0.008083 -0.000532 0Cu 1dx2y2 -0.036249 0.003147 0.013114 -0.015747 -0.003597 -0.050416 0Cu 1dxy 0.024237 -0.027563 -0.035766 -0.018593 0.031171 -0.010563 0Cu 2dz2 0.004805 0.015155 -0.005179 0.005056 0.016857 -0.025722 0Cu 2dxz 0.019445 0.017451 0.008205 -0.030178 -0.025018 -0.028799 0Cu 2dyz 0.016543 -0.008020 -0.015588 -0.007266 -0.010316 0.004438 0Cu 2dx2y2 0.025816 -0.001555 0.002958 0.010582 0.003762 0.058282 0Cu 2dxy -0.036585 0.024381 0.044904 0.015713 -0.033022 0.014682 0Cu 3dz2 -0.032736 0.010053 0.010149 -0.012734 0.015330 -0.061443 0Cu 3dxz 0.018456 -0.016979 0.082075 -0.059591 -0.030242 -0.041514 0Cu 3dyz 0.033241 -0.056177 -0.014303 -0.002783 -0.009341 -0.037426 0Cu 3dx2y2 0.089579 -0.024215 -0.091986 0.060290 -0.002238 0.070071 0Cu 3dxy 0.044809 0.059109 0.005967 0.046946 -0.017667 0.012362 0Cu 4pz -0.455491 -0.167028 0.182861 -0.113794 0.659174 0.145747 0Cu 4px 0.655753 0.015905 -0.953890 -0.024882 0.336865 -0.325793 0Cu 4py 0.246872 -0.193423 -0.234395 -0.470140 -0.145557 0.339748 0Cu 4dz2 -0.079553 -0.237032 0.379702 0.264693 -0.293316 -0.013806 0Cu 4dxz -0.427610 0.236661 0.385513 -0.299060 0.132154 0.137003 0Cu 4dyz -0.045177 -0.261797 0.213587 0.069389 0.243828 0.079446 0Cu 4dx2y2 0.502814 0.174911 -0.593000 -0.138000 0.435012 0.178476 0Cu 4dxy -0.094794 -0.117556 -0.404348 -0.238597 -0.416173 0.427593 0Cu 1f0 -0.002807 -0.003593 0.001679 0.002097 -0.003855 0.001041 0Cu 1f+1 0.001462 0.000726 -0.002909 0.001622 -0.003661 -0.003021 0Cu 1f-1 -0.003177 0.000312 -0.005964 -0.000864 -0.007343 -0.001736 0Cu 1f+2 0.006242 -0.004273 -0.002563 0.003133 0.002479 -0.004577 0Cu 1f-2 0.000914 -0.002733 -0.004060 0.002697 -0.003244 -0.004103 0Cu 1f+3 0.002578 0.003108 -0.005004 -0.002382 -0.001120 -0.002343 0Cu 1f-3 0.001116 -0.001762 -0.002004 0.002937 0.000044 -0.003649 1Cu 1s -0.010833 -0.000051 0.008258 -0.005425 -0.001909 -0.007025 1Cu 2s -0.000931 0.000085 -0.001294 -0.002357 -0.000541 -0.005790 1Cu 3s -0.149453 -0.000544 0.110585 -0.077775 -0.027006 -0.105274 1Cu 4s 0.172890 0.000423 -0.107328 0.123150 0.032747 0.196309 1Cu 5s -0.357109 -0.039229 0.307736 -0.127415 -0.153800 -0.642266 1Cu 6s -0.383122 0.033693 0.087464 -0.348584 0.104865 -0.051144 1Cu 1pz 0.018336 0.030231 -0.008879 0.012886 0.030611 0.003055 1Cu 1px -0.049459 0.008260 0.049195 -0.033359 0.003140 -0.010355 1Cu 1py -0.034726 0.003266 -0.011130 -0.018550 0.002304 0.016015 1Cu 2pz -0.071529 -0.119240 0.035148 -0.052848 -0.122182 -0.011758 1Cu 2px 0.196083 -0.032953 -0.195063 0.131040 -0.012284 0.040672 1Cu 2py 0.136253 -0.011823 0.044825 0.072869 -0.011830 -0.064575 1Cu 3pz 0.126064 0.212331 -0.064751 0.110010 0.235533 0.021402 1Cu 3px -0.363424 0.061509 0.360498 -0.239017 0.025091 -0.076949 1Cu 3py -0.236292 0.016043 -0.088295 -0.133449 0.039178 0.129404 1Cu 1dz2 0.000945 0.010895 -0.003655 -0.001158 -0.018344 0.026039 1Cu 1dxz 0.011110 0.013013 0.039965 0.006892 0.019215 0.024413 1Cu 1dyz 0.020567 -0.011833 -0.006948 0.014161 0.010741 0.000908 1Cu 1dx2y2 0.039730 0.000261 -0.021217 -0.001530 -0.001306 -0.048943 1Cu 1dxy -0.026131 0.029907 0.013378 -0.036805 0.022468 -0.014597 1Cu 2dz2 -0.005741 -0.011691 0.006884 -0.001565 0.018138 -0.026044 1Cu 2dxz -0.015228 -0.016947 -0.029355 -0.013809 -0.019596 -0.028531 1Cu 2dyz -0.014560 0.008186 0.004082 -0.015131 -0.011646 0.003286 1Cu 2dx2y2 -0.028107 -0.002104 0.005909 0.010579 0.003265 0.056041 1Cu 2dxy 0.038809 -0.026011 -0.021675 0.041951 -0.022871 0.019041 1Cu 3dz2 0.032066 -0.008157 -0.014963 -0.002411 0.017922 -0.061755 1Cu 3dxz -0.011351 0.013277 -0.103641 0.028765 -0.023245 -0.042162 1Cu 3dyz -0.039546 0.046443 0.014422 -0.006527 -0.020499 -0.039579 1Cu 3dx2y2 -0.096952 0.018256 0.110691 -0.028097 -0.015301 0.069009 1Cu 3dxy -0.045654 -0.066367 0.029742 0.027662 -0.013266 0.013987 1Cu 4pz -0.416195 -0.320741 0.117274 -0.076589 -0.635143 -0.139466 1Cu 4px 0.670776 -0.095382 -0.604081 0.767921 -0.248587 0.331227 1Cu 4py 0.317826 -0.217059 0.194577 0.449404 0.184008 -0.315484 1Cu 4dz2 0.061315 0.167667 -0.054044 0.514207 -0.286685 -0.018844 1Cu 4dxz 0.397399 -0.227623 -0.439161 0.045410 0.202565 0.156796 1Cu 4dyz 0.041879 0.305141 -0.071121 0.251784 0.218380 0.079785 1Cu 4dx2y2 -0.477618 -0.066109 0.278850 -0.567364 0.402452 0.174186 1Cu 4dxy 0.112581 0.175406 0.051793 -0.422711 -0.460292 0.430504 1Cu 1f0 -0.003019 -0.003352 -0.000071 -0.003346 0.004114 -0.001063 1Cu 1f+1 0.001206 0.000983 -0.002666 0.001194 0.003725 0.002941 1Cu 1f-1 -0.003717 0.000111 -0.002467 0.004897 0.007266 0.001546 1Cu 1f+2 0.006274 -0.004452 -0.004105 -0.000501 -0.001331 0.004681 1Cu 1f-2 0.000671 -0.002655 -0.004336 0.000932 0.003811 0.003995 1Cu 1f+3 0.002472 0.002961 -0.001390 0.005929 0.001087 0.002300 1Cu 1f-3 0.001034 -0.001807 -0.003400 -0.000538 0.000432 0.003608 2C 1s 0.000471 -0.008969 0.000055 -0.009290 -0.005940 -0.006535 2C 2s 0.000071 -0.019483 0.001948 -0.023703 -0.016386 -0.017934 2C 3s 0.233490 -0.618958 -0.212959 -0.313560 -0.040973 -0.212470 2C 4s -0.950558 3.939600 1.254766 2.367875 0.496657 1.590171 2C 5s -0.388807 -1.647176 -0.684191 -1.486263 -0.482801 -2.070902 2C 1pz 0.090224 -0.174754 -0.042920 -0.089326 -0.013224 -0.014430 2C 1px -0.012885 -0.035576 0.030577 -0.011603 -0.045101 -0.006310 2C 1py 0.062346 -0.180834 -0.048660 -0.069668 -0.037732 -0.036130 2C 2pz -0.418636 1.217408 0.758792 0.670318 0.008256 0.453586 2C 2px 0.137715 0.278529 -0.347322 0.053009 -0.310640 0.188575 2C 2py -0.217088 1.832235 0.686210 0.691830 -0.168110 0.351331 2C 3pz -0.113471 -0.212369 -0.181296 -0.127715 -0.120730 -0.277071 2C 3px -0.168528 -0.141174 0.117290 -0.121719 0.106181 -0.131286 2C 3py -0.129263 0.024772 0.071402 -0.098330 -0.022064 -0.234046 2C 1dz2 -0.002097 -0.022663 0.055710 0.031871 0.024489 -0.023953 2C 1dxz 0.027048 -0.066061 -0.109457 -0.073014 -0.043234 0.082287 2C 1dyz -0.005336 0.008531 -0.013751 -0.009533 -0.038000 0.047317 2C 1dx2y2 -0.048157 0.172653 0.039035 0.019359 -0.012215 0.123850 2C 1dxy -0.014262 0.113043 0.044653 0.024239 0.048782 0.030278 2C 2dz2 -0.087013 0.405960 0.257427 0.176961 -0.084448 0.078468 2C 2dxz 0.025502 0.624338 0.192635 0.212849 0.003341 -0.009397 2C 2dyz -0.071802 0.268597 0.123423 0.118145 -0.093369 0.195604 2C 2dx2y2 0.091857 -0.642901 -0.396792 -0.227099 -0.025938 -0.088176 2C 2dxy -0.062624 -0.458955 -0.052142 -0.065251 0.135657 0.080386 2C 1f0 0.002970 0.154499 0.080270 0.029779 -0.024560 -0.028218 2C 1f+1 0.057165 0.060652 0.048693 0.034017 -0.037319 -0.027542 2C 1f-1 -0.000826 0.037036 -0.018380 0.002065 -0.085475 0.118356 2C 1f+2 -0.009733 0.115143 -0.001471 0.037040 -0.002922 -0.011850 2C 1f-2 -0.062117 0.018562 0.107068 0.078778 0.143359 0.013318 2C 1f+3 -0.011238 -0.107710 0.084716 -0.031596 0.085102 -0.019148 2C 1f-3 0.013240 0.005720 -0.002653 0.018243 0.029892 -0.029440 3C 1s -0.003214 -0.002609 -0.010872 -0.002904 0.002597 -0.008518 3C 2s -0.003926 -0.006703 -0.026954 -0.007273 0.006798 -0.023165 3C 3s -0.592238 -0.164803 -0.394691 -0.135263 -0.012893 -0.204665 3C 4s 3.413388 0.709947 2.872500 0.958300 -0.110402 1.650490 3C 5s -0.879327 0.492350 -1.859027 -0.624332 0.594272 -2.165260 3C 1pz -0.135803 -0.049622 -0.101595 0.002375 0.007885 -0.044250 3C 1px -0.117639 -0.023373 -0.025304 -0.050640 -0.033686 0.005914 3C 1py 0.150610 0.077972 0.118824 0.028746 -0.012673 0.017930 3C 2pz 1.621248 0.027107 1.077562 0.288463 -0.052176 0.237951 3C 2px 0.846630 -0.090996 0.044814 0.024678 0.373085 0.202334 3C 2py -1.318454 -0.135813 -0.718458 -0.365709 -0.093826 -0.319736 3C 3pz 0.110723 0.055087 -0.104170 -0.065593 0.096785 -0.172280 3C 3px -0.035483 0.064005 0.102749 0.013359 0.041250 -0.173121 3C 3py 0.085437 -0.185289 0.288212 0.042251 -0.092731 0.287643 3C 1dz2 -0.117104 -0.006955 -0.047952 -0.013355 -0.017182 -0.084209 3C 1dxz -0.115508 -0.035303 -0.065418 0.042299 -0.027924 -0.090396 3C 1dyz -0.055111 0.002065 -0.035875 -0.007725 0.051294 -0.028902 3C 1dx2y2 0.101623 0.009276 0.039177 0.002002 0.042616 -0.002163 3C 1dxy 0.020668 -0.011066 0.045049 0.023546 -0.125762 0.003857 3C 2dz2 0.167234 -0.087570 0.056536 -0.079108 0.084167 0.057977 3C 2dxz 0.669412 0.012693 0.456632 0.104917 -0.077397 0.037346 3C 2dyz -0.035539 -0.046090 0.001382 -0.051722 -0.083414 -0.152332 3C 2dx2y2 -0.774856 0.098790 -0.421502 -0.049798 -0.037285 -0.052808 3C 2dxy -0.352503 0.048126 -0.005871 -0.105175 -0.127714 -0.044837 3C 1f0 -0.020102 -0.006693 -0.031058 -0.049223 0.011505 -0.038078 3C 1f+1 -0.014143 0.015421 0.065544 0.034460 -0.040678 -0.019698 3C 1f-1 0.185538 -0.014997 0.182738 0.079067 -0.092468 -0.058065 3C 1f+2 -0.013554 -0.025259 0.022027 0.042852 -0.080702 -0.098620 3C 1f-2 0.008735 0.029349 -0.008795 -0.058937 0.049665 0.011542 3C 1f+3 0.075863 -0.018676 0.003352 0.018326 -0.001545 0.016629 3C 1f-3 -0.042497 0.090328 -0.012586 0.027270 -0.052537 0.044368 4C 1s 0.001952 -0.007632 0.001563 -0.003418 -0.001405 0.004154 4C 2s 0.007573 -0.030129 0.002930 -0.014736 -0.005770 0.009417 4C 3s -0.570522 0.421597 0.044558 0.415029 0.134618 0.768400 4C 4s 2.195519 -1.439708 -0.541767 -1.963721 -0.360077 -4.271969 4C 5s 0.821079 0.877891 0.158626 0.123177 0.220566 -0.315230 4C 1pz -0.056032 -0.240923 -0.092983 -0.152646 -0.004666 -0.047244 4C 1px 0.073635 -0.039568 -0.086188 0.072448 -0.010519 -0.036790 4C 1py 0.003859 -0.116188 -0.070974 -0.062549 -0.010902 -0.046189 4C 2pz 0.197421 2.340392 1.097805 0.936887 -0.111811 -0.288894 4C 2px 0.009799 0.592305 0.042287 0.041030 0.033281 0.214127 4C 2py 0.104320 1.484530 0.599662 0.570096 -0.047262 -0.099051 4C 3pz -0.237340 -0.449881 -0.057449 -0.845793 -0.149235 -1.503617 4C 3px 0.440823 0.258796 -0.642823 0.172127 -0.280382 -0.186962 4C 3py -0.004189 -0.355227 -0.502768 -0.411558 -0.169832 -0.973327 4C 1dz2 0.010639 -0.346784 0.032588 -0.089641 0.129632 0.008759 4C 1dxz 0.132052 -0.054726 -0.180270 -0.106830 -0.254135 -0.032796 4C 1dyz 0.002263 0.167676 -0.003135 0.041779 -0.240691 0.124922 4C 1dx2y2 -0.074723 -0.136547 -0.244895 -0.027340 -0.202816 0.221737 4C 1dxy -0.148631 -0.131047 0.206560 -0.061085 0.326962 0.029107 4C 2dz2 -0.048564 -0.422915 -0.229714 -0.278491 -0.207819 -0.185383 4C 2dxz -0.232725 -0.449843 -0.215993 -0.075578 0.423858 0.404718 4C 2dyz 0.155761 -0.776571 -0.163557 -0.447423 0.302380 -0.576384 4C 2dx2y2 0.358784 0.605675 0.513114 0.194953 0.227678 -0.655444 4C 2dxy 0.502053 0.400205 -0.468013 0.014337 -0.493048 -0.230680 4C 1f0 -0.034586 0.054702 -0.025514 0.017606 -0.157697 0.094772 4C 1f+1 -0.143565 -0.037666 0.050249 0.011048 0.160782 0.179839 4C 1f-1 0.000264 -0.095739 0.059739 -0.049380 0.071622 -0.005605 4C 1f+2 0.097353 0.065201 0.047295 -0.017148 0.060118 -0.137080 4C 1f-2 0.066686 0.015676 -0.060304 -0.000308 -0.102912 0.019913 4C 1f+3 0.066477 0.025074 -0.136101 0.005919 -0.163898 0.039842 4C 1f-3 -0.085363 0.017598 -0.034383 -0.011966 -0.023016 0.147155 5C 1s -0.004812 -0.003423 -0.006134 0.000364 0.002891 0.003403 5C 2s -0.020538 -0.012026 -0.023679 -0.000899 0.009407 0.007537 5C 3s 0.438825 0.549422 0.355675 0.238147 0.045015 0.702163 5C 4s -1.808140 -1.904189 -1.314528 -1.387635 -0.400146 -3.860254 5C 5s 0.295837 -0.657239 0.842389 -0.114032 -0.342983 0.283407 5C 1pz -0.097143 0.022202 -0.054511 -0.040843 0.022228 -0.035218 5C 1px -0.022601 0.011816 -0.147673 -0.006325 -0.051989 -0.024887 5C 1py 0.216971 -0.060580 0.140144 0.053514 -0.021470 0.075652 5C 2pz 1.127934 -0.246678 0.827703 0.150677 -0.123181 -0.144970 5C 2px 0.884731 -0.163069 0.397626 0.195226 0.268604 -0.136692 5C 2py -2.149439 0.480247 -1.387296 -0.242568 0.102399 0.142002 5C 3pz -0.273941 0.290563 -0.260919 -0.210797 0.110000 -0.717762 5C 3px 0.085865 0.018419 -0.845050 -0.163144 0.204894 -0.373034 5C 3py 0.148622 -0.174143 0.468112 0.405291 -0.254542 1.204434 5C 1dz2 0.200153 -0.073727 0.032649 -0.113758 -0.020675 -0.058029 5C 1dxz 0.205023 -0.139773 0.314337 0.203561 -0.117280 -0.266967 5C 1dyz -0.182290 -0.015720 -0.037857 -0.058635 -0.003549 -0.071498 5C 1dx2y2 0.165046 0.089122 0.153801 0.018178 0.021787 0.075476 5C 1dxy 0.110972 0.042302 0.235355 0.207103 -0.196662 -0.130364 5C 2dz2 -0.169043 0.332811 0.196027 0.210016 -0.043164 0.445983 5C 2dxz -0.556588 0.321350 -0.874845 -0.268135 0.378806 0.492344 5C 2dyz 0.667608 0.221270 0.203152 0.332327 0.142215 0.487341 5C 2dx2y2 0.740020 -0.369079 0.261094 0.118203 0.037030 -0.328556 5C 2dxy 0.132007 -0.099284 0.191497 -0.300282 0.083317 0.277663 5C 1f0 0.090475 0.063478 0.107993 0.100221 -0.053029 0.021955 5C 1f+1 -0.022757 0.071265 -0.092487 -0.090367 0.065305 0.144168 5C 1f-1 0.043932 -0.032449 -0.024546 -0.056667 0.016516 0.021978 5C 1f+2 0.018021 0.055677 -0.022509 -0.015685 0.028756 0.023280 5C 1f-2 0.025026 -0.083771 0.117011 0.036856 -0.037965 -0.137592 5C 1f+3 0.045828 0.060212 0.056908 0.144772 0.037526 0.054558 5C 1f-3 0.019254 -0.116020 0.015752 0.023929 -0.049733 -0.181743 6C 1s 0.004898 0.004090 0.004372 -0.003800 0.002281 0.003115 6C 2s 0.020341 0.014537 0.015026 -0.016376 0.007288 0.006552 6C 3s -0.396870 -0.571737 -0.071903 0.353109 0.108101 0.708699 6C 4s 1.709244 2.052236 -0.168528 -1.651589 -0.592855 -3.849007 6C 5s -0.280305 0.661227 -0.615253 0.644496 -0.341257 0.307673 6C 1pz -0.093134 0.011563 -0.003078 0.069457 -0.024697 0.036565 6C 1px -0.024731 0.006523 -0.081939 0.115875 0.061909 0.025173 6C 1py 0.213401 -0.042231 0.042777 -0.147197 0.024709 -0.074482 6C 2pz 1.092185 -0.165958 0.388897 -0.756606 0.132413 0.159007 6C 2px 0.854989 -0.125708 0.062730 -0.428387 -0.240363 0.143804 6C 2py -2.088476 0.350965 -0.643364 1.269783 -0.133509 -0.176800 6C 3pz -0.327702 0.193458 0.048402 0.344338 -0.133609 0.716720 6C 3px 0.028476 -0.104204 -0.415074 0.739330 -0.114307 0.375190 6C 3py 0.261079 0.008690 -0.064758 -0.584813 0.261457 -1.218069 6C 1dz2 -0.208242 0.077589 -0.086792 -0.043412 -0.035130 -0.058010 6C 1dxz -0.194746 0.078902 -0.056345 0.389389 -0.106651 -0.274831 6C 1dyz 0.175303 0.021617 -0.019662 -0.067422 -0.005120 -0.059482 6C 1dx2y2 -0.148692 -0.095122 -0.085380 0.113076 0.042127 0.078715 6C 1dxy -0.090724 -0.091513 -0.029087 0.309449 -0.165946 -0.126463 6C 2dz2 0.202820 -0.349840 -0.014968 0.252739 0.019956 0.445877 6C 2dxz 0.543143 -0.182867 0.367424 -0.880619 0.348522 0.507572 6C 2dyz -0.628573 -0.247623 0.126621 0.334471 0.154090 0.474436 6C 2dx2y2 -0.739341 0.325917 -0.035965 0.307612 -0.015369 -0.334860 6C 2dxy -0.154181 0.114961 -0.307044 -0.028352 0.067769 0.261298 6C 1f0 0.073529 0.080894 0.010172 -0.142058 0.035283 -0.020696 6C 1f+1 -0.033968 0.042269 0.004526 0.136533 -0.064118 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32O 2dz2 0.060463 -0.014570 -0.053676 0.045249 -0.012411 0.048033 32O 2dxz -0.002399 0.022471 -0.021694 0.021611 0.022652 0.014719 32O 2dyz 0.052118 0.014875 -0.028067 0.034596 0.054988 0.058697 32O 2dx2y2 0.054810 0.013696 -0.024208 0.064260 0.004173 -0.011152 32O 2dxy -0.082769 0.003509 0.046894 -0.158482 0.015242 -0.066533 32O 1f0 0.009447 0.001451 -0.010055 0.010295 -0.001405 0.011747 32O 1f+1 -0.007458 0.000017 0.007119 -0.007434 0.003368 -0.007898 32O 1f-1 0.011309 0.004128 -0.009783 0.009421 -0.003619 0.014306 32O 1f+2 -0.003486 -0.000242 0.004173 -0.001656 -0.004440 -0.007348 32O 1f-2 0.004559 -0.002600 -0.004528 0.004022 -0.004156 0.007925 32O 1f+3 0.007658 0.001129 -0.005667 0.005010 0.000955 0.002131 32O 1f-3 -0.005642 0.001143 0.000745 -0.003276 0.000990 0.000207 33O 1s 0.008302 0.004438 -0.026465 -0.005748 0.002564 -0.006397 33O 2s 0.028253 0.018070 -0.091489 -0.023630 0.007910 -0.022366 33O 3s -0.260690 -0.197437 0.635723 0.218256 -0.062222 0.082088 33O 4s 0.808700 0.739787 -0.972903 -0.669914 0.243662 0.207677 33O 5s 0.212625 0.309028 1.430559 0.518602 -0.265317 2.582573 33O 1pz -0.064598 0.004298 -0.125810 -0.090432 -0.091196 -0.055963 33O 1px 0.037723 0.001238 0.112503 0.089506 -0.015174 0.183450 33O 1py 0.012605 0.014477 0.020932 -0.065128 -0.029357 0.043916 33O 2pz 0.341165 0.181639 0.265837 0.056083 0.116192 0.438451 33O 2px -0.290948 -0.244921 -0.254381 -0.054227 -0.068564 -0.691721 33O 2py 0.078976 0.129635 -0.076415 0.145179 0.188844 -0.038401 33O 3pz -0.114838 -0.107038 0.042053 -0.500727 -0.178279 0.331274 33O 3px -0.062659 -0.154778 -0.122381 0.075454 -0.139543 -0.835575 33O 3py 0.062029 0.076911 -0.031050 -0.143614 0.202633 -0.156434 33O 1dz2 0.000428 -0.005732 0.003995 0.003119 0.002345 0.002187 33O 1dxz -0.000357 0.002622 -0.014272 -0.004957 -0.006124 -0.009287 33O 1dyz 0.003617 -0.003837 0.006905 0.006455 0.004869 0.007153 33O 1dx2y2 0.000322 -0.000249 0.006263 0.007199 -0.002239 0.006514 33O 1dxy 0.001266 -0.002291 0.001457 0.003155 -0.001799 0.000747 33O 2dz2 -0.038526 -0.017491 -0.021655 0.032697 -0.091748 -0.063408 33O 2dxz 0.068983 -0.035777 -0.135886 0.051709 0.045117 -0.141167 33O 2dyz 0.071407 0.001810 -0.001433 0.133792 0.035767 0.017802 33O 2dx2y2 -0.010280 0.011651 0.100330 -0.000672 0.041849 0.166017 33O 2dxy -0.000434 -0.082878 0.045879 -0.011632 -0.089674 0.065359 33O 1f0 -0.008542 -0.015016 0.014860 -0.010585 -0.034522 0.002835 33O 1f+1 -0.013994 0.018547 -0.016003 0.013261 0.024535 -0.021808 33O 1f-1 0.008892 0.009785 0.002318 -0.003700 0.016447 0.012681 33O 1f+2 0.011803 0.004927 -0.001232 -0.002839 -0.007341 0.010633 33O 1f-2 -0.012689 -0.040291 0.011235 -0.002626 -0.037488 -0.001123 33O 1f+3 0.003642 0.014250 -0.004315 -0.002869 -0.005485 0.007065 33O 1f-3 -0.015433 -0.016448 0.001235 -0.011349 -0.024884 -0.000078 34O 1s -0.010117 0.006489 0.010133 -0.016512 -0.008411 -0.011139 34O 2s -0.031586 0.021693 0.034667 -0.058272 -0.031000 -0.039605 34O 3s 0.149789 -0.095336 -0.242144 0.444393 0.212466 0.223624 34O 4s 0.235328 -0.187124 0.297925 -1.017919 -0.263682 -0.091634 34O 5s 0.428141 -0.715557 0.245471 1.193204 0.339993 2.282788 34O 1pz 0.007536 -0.101994 0.034359 0.026314 -0.065238 0.024979 34O 1px -0.032311 0.061952 0.025126 -0.078305 -0.165700 -0.215289 34O 1py 0.061169 -0.072911 -0.052679 -0.049146 0.053194 -0.011899 34O 2pz 0.046592 0.170732 -0.010226 -0.196051 0.146142 0.017934 34O 2px 0.350136 -0.374625 -0.012502 0.009115 0.360957 0.779229 34O 2py -0.126194 0.207258 0.030971 0.041882 -0.094347 -0.049724 34O 3pz 0.044833 -0.114392 -0.054935 -0.267826 0.082366 -0.125121 34O 3px 0.045710 -0.274948 0.111123 0.060272 -0.583243 0.553886 34O 3py 0.145911 0.007020 0.154141 -0.123983 0.286698 0.183749 34O 1dz2 -0.000824 0.004417 0.001963 -0.005654 -0.012477 -0.010280 34O 1dxz -0.000536 -0.001605 -0.000075 -0.003225 -0.000407 0.000665 34O 1dyz 0.003522 0.004469 0.000198 -0.002247 -0.004204 -0.006839 34O 1dx2y2 0.005292 -0.003328 -0.005139 0.003620 0.006702 0.009770 34O 1dxy 0.000725 0.004388 0.007855 -0.003342 -0.004906 -0.006672 34O 2dz2 -0.042073 0.025897 0.005672 -0.037153 -0.054609 -0.122886 34O 2dxz -0.002064 0.031020 0.051413 -0.132854 0.068550 -0.029340 34O 2dyz 0.075310 0.035662 -0.049793 -0.032976 -0.060512 -0.049554 34O 2dx2y2 0.126078 -0.064443 -0.063500 0.046808 -0.029847 0.154407 34O 2dxy 0.017869 -0.035304 -0.037926 -0.076402 -0.033134 0.036210 34O 1f0 -0.013251 0.012726 0.000337 0.027513 -0.011507 -0.026705 34O 1f+1 -0.012912 0.012267 -0.008352 0.004276 -0.007955 -0.011526 34O 1f-1 -0.001914 -0.004300 -0.000964 0.014488 -0.000868 0.000007 34O 1f+2 0.024964 -0.003108 0.006797 -0.035453 0.010416 0.018690 34O 1f-2 -0.018101 0.002077 -0.002926 0.030971 0.002022 -0.016957 34O 1f+3 -0.012049 0.000606 -0.004522 0.034127 -0.009894 -0.015976 34O 1f-3 -0.007545 -0.020170 -0.007130 0.025553 -0.009174 0.004758 35O 1s -0.012219 -0.004483 0.007923 -0.000574 -0.000374 -0.014374 35O 2s -0.041736 -0.011833 0.026575 -0.001734 -0.001163 -0.051560 35O 3s 0.220825 0.004882 -0.175766 0.019578 0.003047 0.320879 35O 4s 0.085790 0.413813 0.207316 -0.182958 -0.072467 -0.421068 35O 5s 1.039991 0.810997 0.089852 0.618374 0.528073 2.613146 35O 1pz -0.036560 0.009474 -0.050661 0.065753 0.113551 0.036534 35O 1px -0.148313 -0.078041 0.008057 0.034117 0.012400 -0.219229 35O 1py -0.008769 0.093023 0.088625 0.035168 -0.003996 -0.069089 35O 2pz 0.101032 0.075989 0.114179 -0.128763 -0.093702 0.009840 35O 2px 0.590470 0.425809 -0.050596 -0.043016 0.065277 0.674590 35O 2py 0.134771 -0.012782 -0.070667 -0.139490 -0.107987 0.315862 35O 3pz 0.152207 0.072442 -0.328415 0.177586 0.206908 -0.339605 35O 3px -0.037934 0.344436 0.263117 0.613286 0.065635 0.346838 35O 3py 0.101863 0.082181 0.178355 0.108583 -0.274736 0.101144 35O 1dz2 -0.004345 -0.002201 0.002335 -0.002315 0.002274 -0.000175 35O 1dxz 0.008939 -0.003365 -0.006278 0.001822 0.000528 0.000932 35O 1dyz 0.008428 -0.004281 -0.000367 0.001107 -0.004140 0.008846 35O 1dx2y2 0.005986 -0.000282 -0.002754 -0.000952 -0.000005 0.011540 35O 1dxy 0.014429 -0.004518 -0.004653 -0.002258 0.000388 0.012711 35O 2dz2 -0.060230 -0.068168 0.034208 -0.074413 0.018935 -0.000835 35O 2dxz -0.011840 0.082725 -0.085829 -0.029564 0.069821 -0.017926 35O 2dyz 0.022184 -0.030999 0.013597 -0.008864 0.049378 0.103127 35O 2dx2y2 0.100149 0.124362 -0.073628 0.105564 0.078221 0.106368 35O 2dxy 0.075495 -0.001994 -0.005909 0.003952 -0.054530 0.161610 35O 1f0 -0.015781 0.000691 0.000047 -0.009940 -0.018286 -0.006309 35O 1f+1 -0.005776 0.008547 -0.005310 0.004408 0.010220 -0.008859 35O 1f-1 0.007830 -0.005028 -0.007909 0.009373 0.014587 -0.004003 35O 1f+2 0.014339 -0.005410 -0.007408 0.013067 0.041214 0.006194 35O 1f-2 0.017055 0.008355 -0.001136 0.009203 0.013223 0.008357 35O 1f+3 0.000125 -0.000950 0.023061 -0.025934 -0.046347 0.019368 35O 1f-3 -0.013704 -0.015129 -0.009094 0.010747 0.007508 -0.018536 462 463 464 465 466 467 3.00838 3.01121 3.02503 3.03140 3.03331 3.03747 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.006865 0.009698 0.003412 -0.002992 0.000640 0.004872 0Cu 2s 0.004405 0.001458 0.000429 -0.000498 0.000515 0.000476 0Cu 3s 0.101240 0.134986 0.047338 -0.041693 0.009636 0.067275 0Cu 4s -0.148199 -0.152352 -0.053359 0.050210 -0.013685 -0.081451 0Cu 5s 0.793514 0.114307 -0.013454 -0.113763 0.104427 0.137076 0Cu 6s -0.475071 0.315237 0.157151 -0.030123 -0.080573 -0.002443 0Cu 1pz 0.003731 0.008765 0.019469 -0.038809 0.014516 0.002398 0Cu 1px 0.003179 -0.036914 0.003508 0.010762 0.002471 -0.035614 0Cu 1py -0.015530 0.000148 -0.025420 -0.014226 -0.005049 0.009584 0Cu 2pz -0.015882 -0.035631 -0.075884 0.152698 -0.058010 -0.010638 0Cu 2px -0.013859 0.146860 -0.013091 -0.042780 -0.010138 0.141032 0Cu 2py 0.062567 -0.001154 0.099588 0.054503 0.020258 -0.037573 0Cu 3pz 0.034371 0.072201 0.129669 -0.269141 0.112889 0.028280 0Cu 3px 0.041071 -0.276635 0.015664 0.080567 0.023773 -0.260194 0Cu 3py -0.123410 0.005667 -0.170791 -0.085311 -0.039453 0.065177 0Cu 1dz2 -0.005244 -0.018996 0.053580 -0.038898 0.008122 0.027993 0Cu 1dxz -0.030024 0.032406 -0.015425 0.053429 0.019489 0.042317 0Cu 1dyz -0.012299 -0.008678 -0.009330 -0.007020 0.013208 0.029239 0Cu 1dx2y2 0.011462 -0.023889 -0.024554 0.003664 0.016065 0.034457 0Cu 1dxy 0.025027 0.002074 0.063448 0.047152 0.015956 -0.011345 0Cu 2dz2 0.005310 0.017572 -0.053193 0.046373 -0.020926 -0.020128 0Cu 2dxz 0.028443 -0.030829 0.019506 -0.064289 -0.019837 -0.041989 0Cu 2dyz 0.017254 0.002681 0.020269 0.011742 -0.049995 -0.013182 0Cu 2dx2y2 -0.007237 0.020411 0.026495 -0.002144 -0.020525 -0.042955 0Cu 2dxy -0.021883 -0.006944 -0.070983 -0.049200 -0.031238 0.018166 0Cu 3dz2 0.010815 0.026685 -0.057169 -0.012883 0.080690 -0.066899 0Cu 3dxz 0.044196 -0.048588 -0.016880 0.006315 -0.014969 -0.059468 0Cu 3dyz -0.012163 0.018372 -0.009407 -0.025992 0.243759 -0.079691 0Cu 3dx2y2 -0.045690 0.051120 0.023657 -0.005369 0.021878 0.004071 0Cu 3dxy -0.046256 0.016437 0.001537 -0.044738 0.087336 -0.016988 0Cu 4pz 0.129883 -0.123280 -0.317161 0.449351 -0.322318 -0.035451 0Cu 4px -0.370650 0.642966 0.024211 -0.199134 -0.139298 0.592249 0Cu 4py 0.269225 0.037171 0.243673 0.231604 0.021067 -0.105788 0Cu 4dz2 0.104038 0.081440 -0.261586 0.293784 -0.439735 -0.343377 0Cu 4dxz 0.693993 -0.107984 -0.181165 -0.231805 0.192725 -0.225457 0Cu 4dyz 0.114434 -0.091656 0.038270 0.428815 -1.799842 0.343487 0Cu 4dx2y2 -0.545518 0.216580 -0.058184 -0.109900 -0.276485 -0.179834 0Cu 4dxy 0.002772 0.108810 -0.331422 0.199229 -0.517848 0.009683 0Cu 1f0 -0.003829 -0.001079 0.000169 0.002886 -0.002610 0.000809 0Cu 1f+1 0.000179 0.002619 -0.001309 -0.001298 0.000279 0.000113 0Cu 1f-1 0.001107 0.002626 -0.001415 -0.000760 -0.000524 0.002654 0Cu 1f+2 -0.002510 0.001638 0.000672 0.001618 -0.001934 0.001709 0Cu 1f-2 -0.002244 0.002666 -0.001540 0.000162 0.003652 0.000018 0Cu 1f+3 0.004817 0.001606 0.001873 -0.003153 0.000813 0.004700 0Cu 1f-3 -0.001405 0.001233 0.000154 0.000620 -0.002963 0.002879 1Cu 1s 0.005085 -0.009844 -0.003326 0.002850 0.000776 -0.005153 1Cu 2s 0.004290 -0.001226 -0.000248 0.000222 0.000609 -0.000503 1Cu 3s 0.076725 -0.136605 -0.045863 0.039269 0.011667 -0.071171 1Cu 4s -0.120411 0.151656 0.049648 -0.046366 -0.015327 0.085488 1Cu 5s 0.732585 -0.130732 0.035607 0.096684 0.068128 -0.152325 1Cu 6s -0.531491 -0.276970 -0.158632 0.047247 -0.068516 0.021434 1Cu 1pz -0.000042 0.009835 0.018420 -0.035427 -0.023781 0.006105 1Cu 1px -0.012515 -0.036234 0.003398 0.011457 -0.009736 -0.034971 1Cu 1py 0.014199 -0.000844 -0.027843 -0.017409 0.004959 0.008321 1Cu 2pz 0.001179 -0.039996 -0.071647 0.139179 0.093911 -0.025480 1Cu 2px 0.050901 0.143960 -0.012667 -0.045645 0.038687 0.138240 1Cu 2py -0.057329 0.002924 0.109221 0.067328 -0.020111 -0.032351 1Cu 3pz -0.006622 0.080968 0.120925 -0.243482 -0.171830 0.056720 1Cu 3px -0.109881 -0.269232 0.015032 0.087419 -0.073959 -0.252840 1Cu 3py 0.114097 -0.003176 -0.188965 -0.110827 0.040466 0.054029 1Cu 1dz2 -0.007035 0.018891 -0.051385 0.036110 0.015248 -0.028202 1Cu 1dxz -0.034211 -0.029127 0.017456 -0.054946 -0.005356 -0.040961 1Cu 1dyz -0.010438 0.009328 0.011037 0.003717 0.006345 -0.031251 1Cu 1dx2y2 0.015453 0.024586 0.028029 -0.004027 0.003962 -0.034555 1Cu 1dxy 0.019935 -0.002647 -0.063678 -0.052223 0.009654 0.007748 1Cu 2dz2 0.006521 -0.017060 0.047822 -0.039176 -0.030400 0.021639 1Cu 2dxz 0.031258 0.026473 -0.021141 0.064728 0.008064 0.039292 1Cu 2dyz 0.014371 -0.002256 -0.027991 0.001431 -0.044326 0.019713 1Cu 2dx2y2 -0.009677 -0.020299 -0.030361 0.002649 -0.006628 0.043055 1Cu 2dxy -0.015231 0.007939 0.067872 0.057376 -0.025318 -0.012118 1Cu 3dz2 0.013718 -0.027058 0.072289 -0.009847 0.085234 0.053887 1Cu 3dxz 0.053313 0.049273 0.015061 -0.001169 -0.008182 0.063690 1Cu 3dyz -0.008935 -0.023224 0.044860 -0.036370 0.250882 0.041246 1Cu 3dx2y2 -0.055017 -0.054531 -0.023263 -0.000427 0.028597 -0.007953 1Cu 3dxy -0.047664 -0.018036 0.015062 0.024507 0.098427 0.002114 1Cu 4pz -0.183158 -0.123871 -0.278290 0.401994 0.419921 -0.072454 1Cu 4px 0.512989 0.598299 0.027251 -0.231592 0.222550 0.562810 1Cu 4py -0.246560 0.062625 0.285956 0.267485 0.000020 -0.093961 1Cu 4dz2 0.123561 -0.079784 0.224054 -0.161703 -0.440198 0.436491 1Cu 4dxz 0.748779 0.057505 0.178735 0.158489 0.263808 0.169787 1Cu 4dyz 0.143423 0.097651 -0.242072 0.035759 -1.853508 0.019711 1Cu 4dx2y2 -0.585582 -0.175949 0.019227 0.154073 -0.202917 0.225938 1Cu 4dxy 0.000745 -0.122522 0.263204 -0.061986 -0.563786 0.110879 1Cu 1f0 0.003309 -0.001471 0.000078 0.001854 0.002999 -0.000028 1Cu 1f+1 0.000240 0.002627 -0.001466 -0.001516 -0.000318 0.000244 1Cu 1f-1 -0.000790 0.002709 -0.001545 -0.001533 0.000973 0.002369 1Cu 1f+2 0.002993 0.001243 0.000561 0.000996 0.002453 0.001127 1Cu 1f-2 0.002544 0.002384 -0.002406 0.000516 -0.003153 0.000478 1Cu 1f+3 -0.003951 0.002051 0.002072 -0.002929 -0.000426 0.004962 1Cu 1f-3 0.001771 0.001010 0.000237 -0.000512 0.003608 0.002257 2C 1s -0.008306 -0.007695 -0.005777 -0.033470 -0.023916 0.002493 2C 2s -0.021150 -0.021498 -0.014848 -0.096113 -0.065288 0.006756 2C 3s -0.143059 -0.034900 -0.141031 0.113924 -0.050070 0.082116 2C 4s 1.459430 0.597720 1.217950 1.496481 1.618407 -0.486245 2C 5s -0.672651 -0.263248 -0.220612 -1.017050 -1.008594 -0.015727 2C 1pz -0.058616 -0.025044 -0.038697 -0.030375 -0.084651 0.036686 2C 1px -0.041839 -0.024846 -0.016332 0.002868 0.001241 -0.026896 2C 1py -0.046778 -0.023573 -0.045800 -0.006676 -0.047031 0.020819 2C 2pz 0.166242 -0.151788 0.285174 -0.935451 -0.809398 0.024735 2C 2px 0.145125 0.006363 -0.165390 -0.258618 -0.203673 -0.122155 2C 2py 0.516525 -0.114120 0.479221 -0.603407 -0.452493 -0.228630 2C 3pz -0.063738 0.037341 -0.042372 -0.021357 -0.035634 -0.062372 2C 3px -0.013472 -0.022963 0.117678 0.101173 -0.060520 0.132070 2C 3py 0.020129 -0.049992 0.117921 -0.027549 -0.039249 -0.080708 2C 1dz2 -0.059348 0.035782 0.057318 -0.009567 -0.028849 0.023980 2C 1dxz 0.022162 -0.058323 -0.106598 -0.011830 -0.017613 -0.019906 2C 1dyz 0.005720 -0.048916 -0.057085 -0.107720 -0.049939 0.002790 2C 1dx2y2 -0.004070 -0.042262 0.015364 0.049728 0.023990 -0.094868 2C 1dxy 0.015724 0.038649 0.063943 -0.016640 -0.025757 0.012336 2C 2dz2 0.092780 -0.085678 0.071493 -0.358961 -0.257025 -0.022689 2C 2dxz 0.273446 -0.041896 0.222774 -0.251252 -0.124715 0.024260 2C 2dyz -0.049604 -0.016426 0.036185 -0.284879 -0.451971 -0.061628 2C 2dx2y2 -0.152417 0.145931 -0.209962 0.165578 0.065072 0.089535 2C 2dxy -0.229370 -0.129663 -0.155805 0.008524 -0.111194 0.115601 2C 1f0 0.088911 -0.006241 0.051755 -0.032361 -0.024124 -0.035592 2C 1f+1 0.043087 -0.058785 0.039042 -0.089613 -0.055259 0.012492 2C 1f-1 -0.047298 -0.038891 -0.064172 -0.085748 -0.149766 -0.066899 2C 1f+2 0.065353 0.007376 0.017854 0.025649 0.100925 -0.042546 2C 1f-2 -0.013430 0.039918 0.104887 0.049891 0.039326 0.114095 2C 1f+3 -0.096934 -0.004248 0.038350 -0.125472 -0.153575 0.093213 2C 1f-3 0.047775 0.038799 0.018566 0.086922 0.082219 0.004903 3C 1s -0.012481 0.001456 0.031630 -0.006354 0.010325 -0.022303 3C 2s -0.032337 0.002336 0.090630 -0.016497 0.027783 -0.062788 3C 3s -0.185789 0.155442 -0.160510 -0.151932 -0.019304 -0.048903 3C 4s 1.931460 -0.981788 -1.221790 1.273274 -0.327750 1.465740 3C 5s -0.966742 0.601615 1.105843 -0.230975 0.197475 -0.652757 3C 1pz -0.069061 0.063493 -0.001733 -0.048968 0.024113 -0.038287 3C 1px -0.006735 -0.013079 -0.012326 -0.007835 0.008020 -0.043282 3C 1py 0.091187 -0.038755 -0.015796 0.046384 -0.035353 0.055392 3C 2pz 0.407807 -0.408131 0.487636 0.492392 0.424831 -0.348752 3C 2px 0.301318 -0.320788 0.560451 0.199790 0.439070 0.051502 3C 2py -0.154078 0.324098 -1.023718 -0.167124 -0.688298 0.557088 3C 3pz 0.035775 -0.034360 0.093535 0.132388 -0.050533 0.096458 3C 3px -0.089093 0.132347 -0.031555 0.019850 0.040455 -0.246155 3C 3py 0.082473 -0.110322 -0.050007 0.005854 0.005307 -0.071533 3C 1dz2 0.045744 -0.033076 -0.019166 -0.037372 -0.040307 -0.043801 3C 1dxz -0.052457 0.121458 0.034211 -0.087302 0.036980 -0.089484 3C 1dyz 0.020915 -0.016918 -0.091551 0.014007 -0.066287 0.078741 3C 1dx2y2 0.044642 -0.043262 -0.007945 0.038138 -0.027224 0.049276 3C 1dxy -0.061579 0.150928 -0.027844 -0.003519 0.095748 -0.049381 3C 2dz2 0.109070 0.009075 0.022361 0.105640 0.055013 0.108837 3C 2dxz 0.192934 -0.299757 0.043311 0.257748 -0.007763 -0.113855 3C 2dyz 0.188030 -0.013871 -0.283741 0.046999 -0.269038 0.140559 3C 2dx2y2 -0.303964 0.241385 -0.435382 -0.226108 -0.286937 0.230001 3C 2dxy 0.058498 -0.035153 -0.307990 -0.015033 -0.320980 0.143745 3C 1f0 0.129940 -0.075379 -0.085138 0.032504 -0.089330 0.082043 3C 1f+1 0.050443 0.044226 -0.137833 0.004442 -0.063701 0.079757 3C 1f-1 0.083772 0.035858 -0.098657 0.073699 -0.064171 -0.050356 3C 1f+2 -0.034098 0.094032 -0.055406 -0.006623 -0.059640 -0.078186 3C 1f-2 0.110639 -0.097531 -0.010874 0.034221 -0.045874 0.144090 3C 1f+3 0.026247 -0.044830 0.015153 0.027535 0.031958 -0.020145 3C 1f-3 -0.042992 0.058321 -0.129890 -0.038970 -0.106526 0.069677 4C 1s -0.005848 -0.003205 -0.003548 -0.003778 -0.008438 -0.000182 4C 2s -0.020318 -0.011066 -0.012480 -0.014528 -0.027953 -0.000307 4C 3s -0.186629 0.223151 0.038305 0.298133 -0.151873 -0.109264 4C 4s 1.118585 -0.701035 -0.103479 -0.973036 1.806988 0.398228 4C 5s 0.454913 -0.048843 0.371362 -0.367512 3.296288 -0.078901 4C 1pz -0.108525 -0.013212 -0.082087 -0.042078 -0.093384 0.028051 4C 1px -0.048587 0.056672 -0.047073 -0.012254 -0.022898 -0.007978 4C 1py -0.086539 0.003371 -0.035406 -0.044422 -0.090777 -0.000694 4C 2pz 1.043974 -0.087953 0.787288 -0.689894 0.132907 -0.158864 4C 2px 0.444063 -0.490932 0.100850 -0.298716 0.088524 0.096284 4C 2py 0.836804 -0.207286 0.416806 -0.455997 0.245334 -0.024959 4C 3pz -0.129897 -0.151283 0.392810 -0.493278 1.134747 -0.133693 4C 3px 0.021525 -0.003207 -0.271133 -0.391390 0.197026 -0.447690 4C 3py -0.074833 0.045790 0.008429 -0.317165 0.874381 -0.086520 4C 1dz2 -0.203763 -0.015333 -0.014287 -0.071308 -0.241207 0.130844 4C 1dxz 0.018575 -0.058870 -0.118284 -0.006145 -0.002159 -0.151818 4C 1dyz -0.026053 -0.146522 -0.087802 -0.313783 -0.259125 -0.107310 4C 1dx2y2 -0.169115 -0.042719 -0.198700 0.154781 0.010889 -0.192466 4C 1dxy -0.096387 0.186776 0.123255 -0.032751 -0.207411 0.196582 4C 2dz2 -0.210501 0.136545 -0.226282 0.179133 0.243185 -0.270838 4C 2dxz -0.307456 -0.092807 -0.106109 0.024875 -0.170678 0.339254 4C 2dyz -0.109629 0.094383 0.011224 0.379580 0.511483 0.175754 4C 2dx2y2 0.678910 -0.077444 0.503576 -0.392028 0.205733 0.390573 4C 2dxy 0.485034 -0.351932 -0.136704 -0.148424 0.369529 -0.177906 4C 1f0 -0.064241 -0.060342 -0.081544 0.036246 -0.045192 -0.173209 4C 1f+1 -0.119144 0.064123 0.029449 0.036262 -0.095600 0.061935 4C 1f-1 -0.046256 0.024318 0.056326 0.055312 -0.107519 0.042829 4C 1f+2 0.139343 0.020895 0.091617 -0.037713 0.069455 0.056524 4C 1f-2 -0.022423 -0.064418 -0.057197 -0.045425 -0.055934 -0.046880 4C 1f+3 0.027548 -0.020935 -0.111029 0.054103 0.065896 -0.152868 4C 1f-3 -0.110620 0.016324 -0.090595 -0.054696 -0.077859 -0.073957 5C 1s -0.007490 0.002131 0.004806 -0.003428 0.004904 -0.003759 5C 2s -0.026063 0.008195 0.017113 -0.011945 0.014962 -0.014270 5C 3s -0.153795 -0.012037 -0.038511 0.040437 0.257840 0.406027 5C 4s 1.147193 -0.070622 -0.284342 -0.084741 -2.127646 -1.316461 5C 5s 0.819502 -0.513157 -0.633875 0.549284 -3.062496 -0.106296 5C 1pz -0.084835 0.036323 0.024751 -0.016442 0.018125 -0.048496 5C 1px -0.065419 0.038458 0.086497 -0.052323 0.059881 0.044983 5C 1py 0.136599 -0.064989 -0.040982 0.088294 -0.013459 0.045461 5C 2pz 0.765801 -0.354889 0.342184 0.340380 0.036599 -0.283301 5C 2px 0.508815 -0.598577 -0.132129 0.382316 -0.129828 -0.102003 5C 2py -1.211496 0.703456 -0.585978 -0.738161 -0.151041 0.492134 5C 3pz -0.075463 0.262717 -0.052577 0.028275 -0.946222 -0.269559 5C 3px 0.061998 -0.259815 0.334380 0.209905 -0.367267 0.636395 5C 3py 0.091353 -0.233408 -0.163122 -0.424954 1.494127 0.376460 5C 1dz2 0.371716 -0.336286 -0.006939 0.142603 -0.092944 0.018533 5C 1dxz -0.068297 0.291604 0.042146 -0.004539 -0.018434 -0.234430 5C 1dyz 0.105480 0.034876 -0.266457 0.016146 -0.172112 0.183913 5C 1dx2y2 0.103661 -0.027287 -0.020401 0.034757 -0.045331 0.128021 5C 1dxy -0.093823 0.256176 -0.267113 -0.009980 -0.183689 -0.003818 5C 2dz2 -0.640437 0.443920 -0.001547 -0.193429 0.257217 0.066296 5C 2dxz -0.297046 -0.222858 -0.033277 -0.178356 0.047838 0.598643 5C 2dyz -0.151343 -0.132893 0.326174 0.002764 0.448301 -0.082608 5C 2dx2y2 0.582235 -0.371450 -0.058642 0.290806 -0.004294 -0.270354 5C 2dxy 0.399359 -0.361427 0.569828 0.117979 0.490887 -0.040430 5C 1f0 -0.092851 0.132552 -0.004159 -0.048133 -0.049284 -0.092686 5C 1f+1 -0.031854 -0.123971 0.167148 -0.032917 0.060231 0.096736 5C 1f-1 0.061066 -0.102337 0.022024 0.052768 0.004666 0.021153 5C 1f+2 0.093973 -0.084066 0.008994 -0.002147 -0.079509 0.111019 5C 1f-2 0.054231 0.069874 -0.004978 0.024948 -0.031421 -0.091089 5C 1f+3 -0.230289 0.208559 -0.009071 -0.056003 0.045010 -0.018174 5C 1f-3 0.105143 0.015513 -0.037657 0.013128 -0.091181 -0.086155 6C 1s -0.007999 -0.001338 -0.004084 0.001772 0.006714 0.002710 6C 2s -0.027852 -0.005167 -0.014731 0.006720 0.021705 0.010950 6C 3s -0.171866 -0.017108 0.043756 -0.102341 0.130674 -0.443767 6C 4s 1.274927 0.169727 0.163034 0.649117 -1.667777 1.701444 6C 5s 0.967299 0.442507 0.277231 0.255418 -3.044830 0.718516 6C 1pz 0.088927 0.026029 0.019530 -0.010400 -0.036412 -0.045464 6C 1px 0.079713 0.030565 0.073691 -0.038115 -0.065062 0.057531 6C 1py -0.143823 -0.047610 -0.030769 0.081921 0.051719 0.044468 6C 2pz -0.814283 -0.267340 0.360065 0.342019 -0.023983 -0.237823 6C 2px -0.547174 -0.542145 -0.090266 0.334502 0.236653 -0.134892 6C 2py 1.280432 0.557680 -0.617184 -0.759317 0.083146 0.405622 6C 3pz 0.100036 0.193863 0.036061 -0.210705 0.852039 -0.432947 6C 3px -0.035088 -0.295808 0.378875 0.096581 0.497306 0.561281 6C 3py -0.137029 -0.142643 -0.319096 -0.034088 -1.435749 0.632480 6C 1dz2 0.401901 0.300030 -0.016693 -0.111789 -0.126464 0.009015 6C 1dxz -0.087501 -0.288245 -0.026992 0.014394 0.035601 0.217865 6C 1dyz 0.118711 -0.039617 0.245144 0.032819 -0.223001 -0.146034 6C 1dx2y2 0.108204 0.011553 0.006351 -0.022377 -0.081548 -0.120336 6C 1dxy -0.109787 -0.250794 0.260675 0.070593 -0.197170 0.045392 6C 2dz2 -0.679979 -0.405479 0.039803 0.119264 0.280362 -0.121558 6C 2dxz -0.311640 0.253331 0.023449 0.150034 -0.046967 -0.567756 6C 2dyz -0.187546 0.118210 -0.288931 -0.123311 0.440197 -0.006988 6C 2dx2y2 0.609225 0.329661 0.044490 -0.277532 -0.050745 0.253244 6C 2dxy 0.461789 0.323249 -0.552767 -0.265282 0.511962 -0.089805 6C 1f0 0.104410 0.126710 -0.004014 -0.059442 0.016563 -0.102236 6C 1f+1 0.031235 -0.124482 0.161680 -0.015369 -0.061552 0.101583 6C 1f-1 -0.064462 -0.096244 0.027262 0.051984 0.013875 0.020347 6C 1f+2 -0.098820 -0.077936 0.018422 -0.024442 0.098893 0.092473 6C 1f-2 -0.061214 0.071679 -0.006115 0.015963 0.012314 -0.087438 6C 1f+3 0.253221 0.191296 -0.021482 -0.040903 -0.055955 -0.003225 6C 1f-3 -0.103652 0.019689 -0.036689 -0.015292 0.073543 -0.104018 7C 1s -0.004802 0.003472 0.003019 0.005925 -0.007161 0.002100 7C 2s -0.016595 0.012038 0.011027 0.021627 -0.023191 0.006761 7C 3s -0.228500 -0.222601 -0.089431 -0.263714 -0.210141 0.137815 7C 4s 1.255784 0.711436 0.434581 0.536983 1.930509 -0.762518 7C 5s 0.397396 0.005465 -0.044806 -0.509589 3.246778 -0.619769 7C 1pz 0.093844 -0.022644 -0.078078 -0.068897 0.086427 0.004656 7C 1px 0.053563 0.054779 -0.046210 -0.008320 0.014265 -0.005973 7C 1py 0.078669 -0.003016 -0.032223 -0.064461 0.072422 -0.019877 7C 2pz -0.953125 0.005128 0.789386 -0.635127 -0.378184 -0.072826 7C 2px -0.421983 -0.461439 0.100527 -0.316642 -0.081999 0.094146 7C 2py -0.769088 -0.140311 0.410190 -0.400896 -0.350116 0.053551 7C 3pz 0.092284 -0.147844 0.186445 -0.221949 -1.268538 0.037043 7C 3px -0.004289 0.009446 -0.318146 -0.323182 -0.356447 -0.365115 7C 3py 0.085928 0.038010 -0.150653 -0.106294 -0.936671 0.056902 7C 1dz2 -0.200361 0.039673 0.005716 0.143170 -0.241417 -0.062270 7C 1dxz 0.035638 0.052855 0.123718 -0.005388 0.037664 0.143743 7C 1dyz -0.001508 0.132134 0.063440 0.373947 -0.149124 0.149706 7C 1dx2y2 -0.152378 0.056264 0.203462 -0.154744 -0.003906 0.203693 7C 1dxy -0.107728 -0.179209 -0.143085 0.071874 -0.209336 -0.158426 7C 2dz2 -0.151031 -0.130519 0.245625 -0.265004 0.269906 0.194984 7C 2dxz -0.336465 0.125098 0.081895 0.047183 -0.306915 -0.267336 7C 2dyz -0.109206 -0.054538 0.058629 -0.494842 0.352310 -0.259526 7C 2dx2y2 0.617911 0.034571 -0.474145 0.344655 0.238848 -0.446304 7C 2dxy 0.482779 0.318687 0.167426 0.068751 0.392588 0.099704 7C 1f0 0.047196 -0.061395 -0.084177 0.021406 0.021011 -0.186602 7C 1f+1 0.125538 0.054313 0.043239 0.012331 0.117266 0.033320 7C 1f-1 0.042425 0.025244 0.067744 0.031475 0.109853 0.021172 7C 1f+2 -0.132865 0.029368 0.086396 -0.010610 -0.076548 0.075260 7C 1f-2 0.024625 -0.063749 -0.055774 -0.064336 0.047602 -0.065499 7C 1f+3 -0.026404 -0.018741 -0.120836 0.073915 -0.068263 -0.145474 7C 1f-3 0.098277 0.014644 -0.079874 -0.061108 0.048284 -0.085164 8C 1s -0.013888 0.000031 -0.029282 0.003094 0.018910 0.019633 8C 2s -0.036178 0.001419 -0.084232 0.007723 0.051769 0.055527 8C 3s -0.190140 -0.117252 0.171845 0.151230 0.026977 0.055609 8C 4s 2.062645 0.682862 1.023290 -1.127624 -1.111287 -1.397445 8C 5s -1.132364 -0.397779 -1.012695 0.169059 0.470518 0.562278 8C 1pz 0.074005 0.051337 -0.009386 -0.039798 -0.044401 -0.031619 8C 1px 0.000962 -0.016385 -0.012407 -0.004695 -0.021932 -0.043535 8C 1py -0.095148 -0.025481 -0.007882 0.033282 0.060086 0.046870 8C 2pz -0.426739 -0.327762 0.479086 0.592137 -0.368197 -0.229000 8C 2px -0.291874 -0.277159 0.551055 0.322646 -0.378203 0.169034 8C 2py 0.136546 0.267734 -0.956163 -0.350297 0.786974 0.388271 8C 3pz -0.018958 -0.037379 0.104900 0.112701 0.100290 0.090158 8C 3px 0.089309 0.123540 -0.034974 0.037833 -0.083436 -0.221945 8C 3py -0.114227 -0.080029 -0.045588 0.009528 -0.018972 -0.076368 8C 1dz2 0.048860 0.033130 0.021347 0.049954 -0.018802 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0.047977 34O 1py 0.139504 0.172931 -0.053669 0.011939 -0.016805 -0.073893 34O 2pz 0.013227 0.035255 -0.122311 -0.116331 0.007003 -0.145516 34O 2px -0.523762 -0.313452 -0.188304 0.164653 0.194125 -0.307639 34O 2py -0.065834 -0.190863 0.067119 -0.075591 0.033404 0.172672 34O 3pz 0.229947 0.321122 -0.080946 0.067802 -0.285540 -0.038650 34O 3px -0.196952 -0.245785 0.292227 -0.066979 0.807440 -0.253065 34O 3py 0.230240 0.393800 -0.075206 -0.038141 0.001035 -0.453680 34O 1dz2 0.001174 -0.005051 -0.000854 0.003168 -0.003111 -0.002123 34O 1dxz -0.001622 -0.000974 -0.000296 -0.000012 0.000760 0.004066 34O 1dyz -0.000779 0.001795 0.004053 -0.001672 -0.003972 0.000636 34O 1dx2y2 0.002646 -0.002890 0.002563 0.000484 0.000531 -0.004871 34O 1dxy -0.003494 -0.001353 0.003075 0.001675 0.003281 -0.001522 34O 2dz2 0.041802 -0.036984 -0.023460 0.021800 -0.023218 -0.007789 34O 2dxz 0.059010 0.083135 -0.039993 -0.003736 -0.049479 -0.099999 34O 2dyz -0.000960 -0.000651 0.028744 -0.009842 -0.034639 0.044606 34O 2dx2y2 -0.020508 -0.036551 0.062798 0.014647 0.060557 -0.019835 34O 2dxy 0.093358 0.065079 -0.018359 -0.006463 0.037445 -0.122151 34O 1f0 -0.013951 -0.026380 -0.005481 -0.000021 0.006513 0.014403 34O 1f+1 0.025376 0.011112 0.001387 -0.005754 -0.011318 0.007737 34O 1f-1 -0.009308 -0.012335 0.011254 -0.000630 -0.008670 -0.002934 34O 1f+2 0.014207 0.032025 0.015730 -0.001943 -0.014803 -0.025100 34O 1f-2 -0.001929 -0.014281 0.002728 0.000283 -0.010035 0.004731 34O 1f+3 0.001538 -0.025225 0.026942 0.002219 -0.017835 0.013391 34O 1f-3 -0.014777 -0.016752 0.015494 0.008435 -0.014800 -0.009721 35O 1s -0.008401 0.002462 -0.002996 0.005653 -0.006223 0.003104 35O 2s -0.031126 0.008696 -0.009223 0.019929 -0.021723 0.011101 35O 3s 0.308627 -0.036556 0.023951 -0.136018 0.183748 -0.120538 35O 4s -0.963012 -0.150907 0.250374 0.151347 -0.306846 0.484969 35O 5s -0.815183 -0.572817 -0.219586 -1.092337 -1.423322 -0.040938 35O 1pz -0.053083 -0.041946 -0.149120 -0.011516 -0.030461 -0.100389 35O 1px 0.027814 0.068304 -0.051659 0.104561 -0.003038 0.000548 35O 1py -0.064927 0.075924 0.068582 -0.020104 0.001315 -0.033896 35O 2pz 0.010405 0.031303 0.253247 -0.007851 0.005455 0.131866 35O 2px -0.438978 -0.266384 0.187437 -0.254658 -0.194207 0.144497 35O 2py -0.093162 -0.191413 0.032613 -0.059939 -0.064033 0.230266 35O 3pz -0.142658 0.051931 -0.313777 0.210339 0.043808 -0.308453 35O 3px -0.503857 -0.246276 -0.258263 -0.210945 -1.009012 -0.040266 35O 3py -0.180787 0.077751 0.173638 -0.176293 -0.053988 0.198406 35O 1dz2 0.000800 0.006067 -0.000974 0.007138 -0.001461 -0.000652 35O 1dxz 0.000971 0.003427 -0.000691 -0.003198 0.005819 0.003912 35O 1dyz 0.000373 -0.003562 0.000194 0.003514 -0.001627 -0.000474 35O 1dx2y2 0.002970 -0.001676 0.001862 -0.003963 -0.002418 0.003701 35O 1dxy 0.002922 0.002125 -0.002245 -0.005846 -0.001774 0.001034 35O 2dz2 0.048695 0.033915 -0.007229 0.071753 0.018227 -0.010268 35O 2dxz -0.021071 0.061446 -0.039650 0.057481 -0.027182 -0.041013 35O 2dyz 0.022548 -0.008124 -0.028552 0.062323 -0.080518 -0.048089 35O 2dx2y2 -0.086265 0.002490 -0.045619 -0.014784 -0.097416 -0.040943 35O 2dxy -0.021081 0.028978 0.038747 -0.067412 -0.049838 0.083649 35O 1f0 0.004590 0.006814 0.001378 0.013029 -0.000666 0.006327 35O 1f+1 0.006530 0.000231 -0.010134 -0.013644 0.003153 -0.010398 35O 1f-1 0.004989 -0.008155 -0.014671 0.011550 -0.002119 -0.018217 35O 1f+2 0.007909 -0.013887 -0.016160 -0.017168 0.003694 -0.015907 35O 1f-2 -0.012479 -0.006266 -0.003833 -0.014739 -0.000766 -0.004807 35O 1f+3 -0.001803 0.023316 0.031553 -0.026850 0.019806 0.028397 35O 1f-3 0.017960 0.000589 -0.013420 0.007914 0.009805 -0.014714 468 469 470 471 472 473 3.06056 3.06445 3.06870 3.07302 3.07998 3.10166 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.002494 -0.000013 -0.000796 -0.000713 -0.000348 0.005735 0Cu 2s 0.002246 0.000516 0.000392 0.000908 -0.000010 -0.003203 0Cu 3s 0.038002 0.000700 -0.010164 -0.008190 -0.004765 0.073082 0Cu 4s -0.045506 -0.004925 0.011002 0.002129 0.005399 -0.039290 0Cu 5s -0.534859 -0.059512 -0.130829 -0.171736 -0.014859 0.229049 0Cu 6s -0.222104 0.069041 0.009386 0.085499 0.031822 -0.055252 0Cu 1pz -0.014960 0.001016 0.013615 0.008877 0.007341 -0.018455 0Cu 1px 0.048086 -0.009610 -0.011043 -0.017694 0.001396 0.067553 0Cu 1py 0.004801 -0.005360 -0.002149 -0.008520 -0.000838 0.006827 0Cu 2pz 0.059321 -0.005714 -0.055074 -0.036810 -0.029537 0.071428 0Cu 2px -0.191154 0.036821 0.043438 0.068859 -0.005641 -0.266056 0Cu 2py -0.018930 0.023062 0.005575 0.033876 0.003215 -0.026319 0Cu 3pz -0.108241 0.018519 0.109228 0.074336 0.058636 -0.119579 0Cu 3px 0.352556 -0.058941 -0.074533 -0.116474 0.011589 0.470548 0Cu 3py 0.032834 -0.053147 0.004699 -0.064755 -0.005362 0.040894 0Cu 1dz2 0.000892 -0.030684 -0.007815 0.054323 0.022504 0.005409 0Cu 1dxz -0.001271 -0.019759 -0.023962 0.014959 0.012567 -0.027396 0Cu 1dyz 0.005028 0.025713 0.023199 -0.042246 0.014981 0.002118 0Cu 1dx2y2 0.001558 -0.038273 -0.019342 0.018328 0.017753 0.020700 0Cu 1dxy -0.014441 0.021155 -0.015828 0.012154 0.010121 -0.016095 0Cu 2dz2 -0.002968 0.037551 0.007378 -0.064421 -0.018249 -0.007886 0Cu 2dxz -0.000833 0.024848 0.028365 -0.016604 -0.017525 0.029452 0Cu 2dyz -0.006636 -0.023899 -0.034052 0.053282 0.011056 -0.002863 0Cu 2dx2y2 0.001750 0.046165 0.022476 -0.022047 -0.018663 -0.019564 0Cu 2dxy 0.017979 -0.023129 0.019039 -0.011941 -0.001365 0.019862 0Cu 3dz2 -0.031305 -0.016007 -0.003208 0.014642 0.000170 0.019004 0Cu 3dxz -0.045771 -0.015784 -0.006159 -0.023557 0.007542 0.022346 0Cu 3dyz -0.006906 -0.076121 0.028382 0.024592 -0.036884 0.014417 0Cu 3dx2y2 0.066655 -0.015527 0.026147 0.012625 0.002043 -0.041066 0Cu 3dxy 0.027760 -0.022469 -0.015967 -0.002730 -0.011747 -0.000537 0Cu 4pz 0.194161 0.542521 -0.158229 0.369461 -0.167334 0.505864 0Cu 4px -0.610174 0.350573 0.000723 0.362080 -0.039315 -0.921337 0Cu 4py 0.015928 -0.190409 0.769077 0.337320 0.025087 0.039084 0Cu 4dz2 -0.070851 -0.183938 -0.400580 -0.016428 0.009047 0.257430 0Cu 4dxz 0.001264 -0.103612 0.082937 -0.110810 0.053423 0.689082 0Cu 4dyz -0.095340 -0.107745 -0.561199 0.329995 -0.485871 -0.020459 0Cu 4dx2y2 0.058112 0.082365 0.179409 0.401875 0.086900 -0.604148 0Cu 4dxy 0.066365 -0.205071 -0.081537 0.135578 -0.055082 -0.224222 0Cu 1f0 0.002210 -0.001700 -0.000225 -0.001726 -0.000717 -0.001552 0Cu 1f+1 -0.002010 0.000242 -0.000413 0.000292 -0.000247 -0.000167 0Cu 1f-1 -0.000582 -0.001401 0.004978 -0.001158 0.001533 0.000054 0Cu 1f+2 -0.003824 -0.001771 -0.003410 -0.003525 -0.000303 -0.003284 0Cu 1f-2 -0.001709 -0.004683 0.001669 -0.000425 -0.000734 -0.000282 0Cu 1f+3 -0.003586 0.001895 -0.000641 0.001501 -0.000269 -0.000194 0Cu 1f-3 -0.002971 0.000035 0.000545 -0.001166 0.000195 0.000905 1Cu 1s -0.001671 -0.000078 -0.001072 -0.000562 0.000096 0.005152 1Cu 2s -0.001960 0.000593 0.000412 0.000996 -0.000028 -0.003226 1Cu 3s -0.026279 -0.000047 -0.013895 -0.005961 0.001266 0.065068 1Cu 4s 0.030818 -0.004220 0.014759 -0.000253 -0.000915 -0.030730 1Cu 5s 0.602391 -0.074285 -0.132694 -0.173233 -0.033249 0.200170 1Cu 6s 0.194568 0.066359 0.003251 0.105043 -0.011103 -0.083862 1Cu 1pz -0.015794 0.000228 -0.012738 -0.007903 0.007359 0.017282 1Cu 1px 0.045710 0.008107 0.009604 0.017230 0.004060 -0.072193 1Cu 1py 0.005781 0.004867 0.004031 0.010524 -0.000213 -0.006708 1Cu 2pz 0.062669 0.000732 0.051527 0.032924 -0.029381 -0.066818 1Cu 2px -0.181578 -0.030829 -0.037685 -0.066982 -0.016072 0.284357 1Cu 2py -0.023062 -0.021136 -0.013086 -0.041813 0.000752 0.025793 1Cu 3pz -0.114548 -0.008999 -0.101978 -0.067128 0.057102 0.111529 1Cu 3px 0.333500 0.047717 0.063598 0.112759 0.029821 -0.503563 1Cu 3py 0.042320 0.049762 0.009403 0.079116 -0.000902 -0.039548 1Cu 1dz2 -0.001236 -0.030368 -0.009524 0.053272 -0.017392 0.003749 1Cu 1dxz -0.001334 -0.021697 -0.024115 0.015950 -0.010236 -0.028806 1Cu 1dyz -0.005073 0.024151 0.021368 -0.039974 -0.016687 -0.000499 1Cu 1dx2y2 -0.000420 -0.037508 -0.018407 0.019292 -0.017277 0.020954 1Cu 1dxy 0.016195 0.018513 -0.015150 0.012216 -0.009531 -0.014965 1Cu 2dz2 0.002797 0.036438 0.008684 -0.062877 0.011587 -0.006513 1Cu 2dxz 0.003687 0.026438 0.028153 -0.018042 0.014725 0.030688 1Cu 2dyz 0.005413 -0.022440 -0.032387 0.051824 -0.009453 -0.000879 1Cu 2dx2y2 -0.002704 0.045472 0.021749 -0.022371 0.017439 -0.019283 1Cu 2dxy -0.019930 -0.019900 0.018162 -0.011231 0.000276 0.018514 1Cu 3dz2 0.036746 -0.013391 0.000692 0.018329 0.000769 0.019197 1Cu 3dxz 0.049126 -0.013236 -0.004749 -0.022840 -0.010359 0.022403 1Cu 3dyz 0.017726 -0.074309 0.030106 0.023716 0.036374 0.016333 1Cu 3dx2y2 -0.070602 -0.016185 0.022699 0.010171 0.000863 -0.041133 1Cu 3dxy -0.026917 -0.020914 -0.017215 -0.002349 0.012854 -0.002795 1Cu 4pz 0.179277 -0.561661 0.128851 -0.387584 -0.204677 -0.471833 1Cu 4px -0.549817 -0.327291 0.020477 -0.355182 -0.094686 0.990080 1Cu 4py 0.001438 0.197775 -0.798047 -0.367306 0.006666 -0.043280 1Cu 4dz2 0.083787 -0.168786 -0.392013 -0.008064 -0.019371 0.254149 1Cu 4dxz 0.066418 -0.093709 0.105381 -0.086994 -0.092102 0.693642 1Cu 4dyz 0.040114 -0.092020 -0.541761 0.278217 0.543131 -0.009533 1Cu 4dx2y2 -0.128981 0.102172 0.182640 0.422290 -0.026308 -0.605702 1Cu 4dxy -0.105861 -0.190669 -0.072384 0.127895 0.086082 -0.222639 1Cu 1f0 0.002752 0.001671 0.000277 0.001886 -0.000786 0.001333 1Cu 1f+1 -0.002005 -0.000184 0.000389 -0.000233 -0.000272 0.000136 1Cu 1f-1 -0.000279 0.001456 -0.004751 0.001137 0.001449 -0.000027 1Cu 1f+2 -0.003548 0.001813 0.003480 0.003546 0.000099 0.003745 1Cu 1f-2 -0.001458 0.004642 -0.001465 0.000609 -0.000581 0.000295 1Cu 1f+3 -0.003951 -0.001636 0.000663 -0.001464 -0.000328 0.000466 1Cu 1f-3 -0.002761 0.000096 -0.000372 0.001298 0.000173 -0.000655 2C 1s 0.003108 0.006413 -0.001299 -0.012965 -0.001074 0.024673 2C 2s 0.007967 0.017758 -0.003982 -0.037819 -0.002288 0.071961 2C 3s 0.095718 0.127805 0.123483 -0.019197 -0.086322 -0.117050 2C 4s -0.664612 -1.104935 -0.615630 1.036656 0.518047 -1.095729 2C 5s 0.105714 0.111240 -0.262353 -0.447989 -0.259975 0.013431 2C 1pz 0.027102 0.038082 0.044709 0.034707 -0.042955 -0.005532 2C 1px 0.025181 -0.033273 -0.056828 -0.036051 0.058048 -0.028651 2C 1py 0.031104 0.056112 0.029981 -0.054332 -0.010028 -0.039071 2C 2pz -0.207797 -0.295682 -0.599011 -0.252804 0.315099 0.537058 2C 2px 0.118399 0.280121 0.380237 0.183821 -0.370008 0.331634 2C 2py -0.157963 -0.559559 -0.557647 0.646548 0.143405 0.289711 2C 3pz -0.099602 -0.018420 -0.083249 -0.086711 0.058943 -0.191346 2C 3px 0.287034 0.093725 0.191994 0.087912 -0.327571 -0.209285 2C 3py 0.021634 -0.160042 -0.109429 0.194265 -0.061172 -0.057742 2C 1dz2 0.195350 -0.040380 0.030444 0.161458 -0.146323 -0.032034 2C 1dxz -0.258678 -0.002628 -0.093607 -0.108543 0.213931 0.128313 2C 1dyz -0.096905 0.023517 -0.049561 -0.164422 0.107067 0.148721 2C 1dx2y2 -0.195300 -0.251773 -0.255611 0.214421 0.226976 0.034991 2C 1dxy 0.035473 -0.054842 0.036422 0.211590 -0.090003 0.058992 2C 2dz2 -0.139002 -0.082243 -0.236476 -0.222116 0.231748 0.159345 2C 2dxz 0.053897 -0.051092 0.017592 0.208615 -0.196605 0.118234 2C 2dyz 0.173712 -0.043037 -0.008336 0.366643 -0.192862 0.102378 2C 2dx2y2 0.370203 0.512896 0.629956 -0.116950 -0.481159 -0.069127 2C 2dxy -0.405691 -0.058625 -0.357366 -0.592520 0.429079 -0.108619 2C 1f0 0.051510 0.044590 0.085739 0.055126 -0.086358 0.023664 2C 1f+1 -0.071510 -0.040115 -0.107514 -0.108994 0.087838 -0.040414 2C 1f-1 0.029892 0.009552 -0.015086 0.105300 -0.016004 0.041670 2C 1f+2 -0.008381 0.018067 0.018320 -0.055196 -0.001724 0.023317 2C 1f-2 -0.099469 -0.114643 -0.105353 -0.112820 0.093165 -0.103781 2C 1f+3 0.023273 -0.027399 -0.033209 -0.032467 -0.010349 0.006245 2C 1f-3 0.059804 0.020706 0.049276 0.053907 -0.057053 -0.048309 3C 1s -0.002932 -0.012757 -0.005542 0.001466 -0.002402 0.026499 3C 2s -0.007342 -0.035474 -0.017323 0.004116 -0.005605 0.077071 3C 3s -0.084988 -0.156843 0.063368 0.118741 -0.113194 -0.114258 3C 4s 0.581397 1.658760 0.169462 -0.767982 0.714518 -1.172257 3C 5s -0.243512 -0.330089 -0.516587 -0.117915 -0.110205 0.068335 3C 1pz -0.031720 -0.038192 -0.013589 0.072900 0.002657 -0.021870 3C 1px 0.008473 -0.094465 0.049570 0.004301 -0.075538 0.004829 3C 1py 0.035723 0.033830 -0.041319 -0.008901 0.035988 0.013144 3C 2pz 0.091196 0.440046 0.335367 -0.817569 0.000923 0.248066 3C 2px 0.156165 0.697975 -0.254792 -0.157775 0.498755 0.117118 3C 2py -0.071524 -0.075599 0.112236 0.281363 -0.176451 -0.731473 3C 3pz -0.113793 0.085618 0.067612 -0.248319 -0.122592 -0.077601 3C 3px 0.302003 0.203208 -0.105912 -0.012036 0.311601 0.018112 3C 3py 0.072399 0.032185 0.066960 -0.015041 0.041296 0.224950 3C 1dz2 -0.127120 -0.266336 -0.072641 0.221969 -0.096719 -0.007441 3C 1dxz 0.049531 -0.071683 -0.176693 0.266791 0.147418 0.062129 3C 1dyz -0.129865 0.002273 0.022706 -0.010292 -0.093507 -0.135899 3C 1dx2y2 -0.056236 0.052179 -0.009642 -0.022198 -0.010020 -0.056483 3C 1dxy 0.359388 0.163079 -0.034090 0.037821 0.306742 -0.004948 3C 2dz2 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0.723382 -1.379231 -0.319913 0.510005 4C 5s 0.084595 0.866581 1.352261 -1.119583 0.078998 0.004723 4C 1pz 0.026366 0.059432 0.032981 -0.095018 0.005470 0.033492 4C 1px 0.008449 0.076654 0.051602 0.050999 -0.117901 0.010475 4C 1py 0.014258 0.045618 0.017545 0.000391 -0.041674 0.010385 4C 2pz 0.027026 -0.449860 -0.474504 0.412633 0.101647 0.173603 4C 2px -0.755877 -0.411500 -0.576151 -0.490681 0.697469 0.180078 4C 2py -0.271735 -0.329033 -0.397236 -0.129419 0.318931 0.198792 4C 3pz -0.078235 0.184392 0.355233 -0.730845 -0.052344 -0.440596 4C 3px 0.228325 0.449105 0.285634 0.351693 -0.203646 0.382905 4C 3py 0.094938 0.432947 0.411743 -0.424559 -0.126213 -0.305550 4C 1dz2 -0.115906 -0.101742 -0.129320 -0.020625 0.088220 -0.031326 4C 1dxz 0.241139 0.139602 0.087246 0.190426 -0.127633 0.006217 4C 1dyz 0.067619 0.042007 -0.103613 -0.059804 0.016130 0.135535 4C 1dx2y2 0.083802 -0.021733 -0.113766 0.150589 0.033179 -0.131242 4C 1dxy -0.018693 -0.029111 0.236945 0.183485 -0.144066 0.109591 4C 2dz2 0.640562 0.433530 0.569507 0.095340 -0.438440 -0.043892 4C 2dxz -0.994759 -0.256662 -0.348358 -0.595679 0.508412 0.021305 4C 2dyz -0.029759 0.042061 0.184720 -0.069686 -0.015525 -0.236834 4C 2dx2y2 -0.194955 0.026062 -0.013405 -0.551560 0.089827 0.241743 4C 2dxy -0.369325 0.062575 -0.238624 -0.382240 0.263677 0.073257 4C 1f0 0.050757 -0.071752 -0.079821 0.115782 0.021997 -0.052110 4C 1f+1 -0.108898 -0.125129 -0.063938 0.148500 0.033744 0.012193 4C 1f-1 0.077682 -0.000014 0.050168 0.160862 -0.094648 -0.154583 4C 1f+2 0.045597 0.038717 0.053842 0.001902 -0.052958 0.062594 4C 1f-2 -0.158108 -0.016022 -0.114692 -0.109992 0.139610 -0.043144 4C 1f+3 -0.004960 -0.038780 -0.093927 0.039781 0.087115 -0.067025 4C 1f-3 0.080429 0.049631 0.042940 -0.008763 -0.031577 0.062382 5C 1s -0.001416 0.000852 0.003537 -0.004247 -0.001799 0.003290 5C 2s -0.005447 0.001202 0.011437 -0.012311 -0.006662 0.009486 5C 3s 0.125289 0.258680 0.125339 -0.080661 0.109517 -0.165029 5C 4s -0.498399 -1.326063 -1.023285 0.765079 -0.397321 0.302745 5C 5s -0.091580 -0.833736 -1.059027 1.317783 0.152570 -0.284985 5C 1pz -0.020116 -0.057970 0.034115 0.015641 -0.063013 0.020033 5C 1px -0.012352 0.021990 -0.071423 0.013443 0.098640 0.008348 5C 1py 0.025718 0.112710 0.006196 -0.071533 0.056535 -0.038866 5C 2pz 0.337148 0.407259 -0.371772 -0.205312 0.436211 0.212571 5C 2px -0.673528 -0.233217 0.520460 -0.276134 -0.496143 -0.185527 5C 2py -0.296580 -0.692670 0.234909 0.629157 -0.451193 -0.279390 5C 3pz -0.099540 -0.434063 -0.374503 0.425212 -0.021311 -0.299669 5C 3px 0.103910 0.235648 -0.755961 0.193268 0.230408 -0.396799 5C 3py 0.181102 0.484864 0.632224 -0.414291 0.034869 0.357746 5C 1dz2 0.015013 -0.226673 -0.062676 0.021172 -0.047272 0.034720 5C 1dxz -0.064044 0.115097 -0.097859 0.143651 0.098588 0.111401 5C 1dyz 0.099742 0.133139 -0.104655 0.053209 0.078055 -0.144820 5C 1dx2y2 0.103190 0.132993 -0.119011 0.074110 0.114524 0.012927 5C 1dxy -0.223881 -0.080793 0.185121 0.022412 -0.117124 -0.111822 5C 2dz2 0.228103 0.410217 0.238080 -0.271954 0.069015 -0.058933 5C 2dxz -0.197994 -0.027716 0.216201 -0.122695 -0.191786 -0.350450 5C 2dyz -0.397232 -0.111959 0.337404 -0.182626 -0.172603 0.120276 5C 2dx2y2 -0.499151 -0.112251 0.236156 -0.286467 -0.225744 -0.036490 5C 2dxy 1.048605 0.561777 -0.603948 -0.005967 0.634607 0.429076 5C 1f0 -0.021395 -0.013220 -0.043551 0.046325 0.042900 0.122756 5C 1f+1 0.053106 -0.076002 -0.033798 0.036901 -0.018409 0.092644 5C 1f-1 -0.093934 -0.049807 0.071585 -0.069251 -0.098422 0.001897 5C 1f+2 -0.041659 -0.034041 -0.003541 -0.052661 -0.061563 0.066704 5C 1f-2 0.151001 0.069747 -0.120746 0.062733 0.133362 0.094721 5C 1f+3 -0.028156 0.112488 0.055784 -0.052623 0.024422 -0.058956 5C 1f-3 -0.133918 -0.171092 -0.073801 0.126205 -0.062973 0.036526 6C 1s 0.001273 0.001042 0.003593 -0.004273 0.001428 0.003386 6C 2s 0.004898 0.002021 0.011560 -0.012368 0.005463 0.009708 6C 3s -0.140207 0.212137 0.135421 -0.095153 -0.092044 -0.127057 6C 4s 0.528913 -1.126552 -1.068687 0.842476 0.376019 0.123294 6C 5s -0.007625 -0.780582 -1.076290 1.338917 -0.012400 -0.327182 6C 1pz -0.017090 0.055197 -0.035778 -0.013991 -0.061794 -0.019983 6C 1px -0.012052 -0.020760 0.075424 -0.022411 0.098722 -0.001910 6C 1py 0.020313 -0.107498 -0.002233 0.073875 0.062175 0.035695 6C 2pz 0.265281 -0.395179 0.384556 0.189842 0.462348 -0.226717 6C 2px -0.687631 0.258530 -0.536688 0.369450 -0.464810 0.157434 6C 2py -0.188367 0.663389 -0.252400 -0.634055 -0.538805 0.320852 6C 3pz -0.076204 0.412199 0.368125 -0.448046 -0.030040 0.332470 6C 3px 0.117016 -0.210458 0.792848 -0.183838 0.220320 0.428859 6C 3py 0.131996 -0.469502 -0.657768 0.409774 0.029917 -0.372937 6C 1dz2 -0.004298 -0.219149 -0.069918 0.013844 0.043909 0.030778 6C 1dxz 0.078339 0.122180 -0.102773 0.156431 -0.091764 0.096557 6C 1dyz -0.104853 0.134477 -0.106751 0.062729 -0.070243 -0.152763 6C 1dx2y2 -0.102628 0.128995 -0.125837 0.080081 -0.099844 0.014344 6C 1dxy 0.206212 -0.085030 0.189891 0.012517 0.126561 -0.117794 6C 2dz2 -0.254072 0.388271 0.257151 -0.253674 -0.075008 -0.026845 6C 2dxz 0.143398 -0.052081 0.230635 -0.156788 0.204322 -0.324525 6C 2dyz 0.402520 -0.141442 0.345549 -0.226784 0.160378 0.145279 6C 2dx2y2 0.544818 -0.112885 0.237007 -0.326283 0.164287 -0.047120 6C 2dxy -0.975634 0.575841 -0.629859 0.052868 -0.659933 0.447825 6C 1f0 -0.020473 0.012615 0.036886 -0.056976 0.035628 -0.127871 6C 1f+1 0.056998 0.078604 0.032585 -0.035843 -0.023020 -0.095825 6C 1f-1 -0.092228 0.052542 -0.069118 0.081351 -0.090123 -0.002614 6C 1f+2 -0.042512 0.040093 -0.000025 0.059330 -0.059587 -0.063046 6C 1f-2 0.138675 -0.079489 0.124147 -0.078469 0.133997 -0.092069 6C 1f+3 -0.016584 -0.109047 -0.057111 0.052727 0.022939 0.055863 6C 1f-3 -0.140140 0.162509 0.075133 -0.125456 -0.067436 -0.015827 7C 1s -0.002287 -0.001873 -0.001984 0.003373 0.000925 0.003908 7C 2s -0.008228 -0.004381 -0.004954 0.010681 0.003697 0.011461 7C 3s 0.129936 -0.172672 -0.153225 0.161478 -0.064428 -0.187634 7C 4s -0.460222 0.962074 0.991639 -1.104438 0.205240 0.486287 7C 5s 0.048255 0.855852 1.383310 -1.045930 -0.214361 -0.086439 7C 1pz 0.037392 -0.065550 -0.046211 0.083559 0.003678 -0.044687 7C 1px 0.005030 -0.077727 -0.055689 -0.042089 -0.119559 -0.011909 7C 1py 0.021601 -0.051904 -0.026635 -0.004591 -0.049782 -0.017539 7C 2pz -0.064275 0.480889 0.596081 -0.332041 0.137178 -0.047136 7C 2px -0.760533 0.437282 0.595659 0.483766 0.725743 -0.172290 7C 2py -0.343420 0.364442 0.477012 0.174124 0.387317 -0.114462 7C 3pz -0.088286 -0.210190 -0.373096 0.683625 -0.033735 0.462675 7C 3px 0.188774 -0.486541 -0.307540 -0.315596 -0.233118 -0.455741 7C 3py 0.063747 -0.444085 -0.437285 0.416884 -0.098331 0.281298 7C 1dz2 0.088381 -0.100914 -0.135670 -0.025628 -0.074928 -0.032383 7C 1dxz -0.229230 0.150615 0.090697 0.189615 0.141045 0.010154 7C 1dyz -0.070921 0.057010 -0.100570 -0.049770 -0.011997 0.138948 7C 1dx2y2 -0.098326 -0.016798 -0.123742 0.145843 -0.021266 -0.118091 7C 1dxy 0.004268 -0.035316 0.230304 0.155259 0.158763 0.113581 7C 2dz2 -0.623907 0.460909 0.608640 0.120677 0.423413 -0.006388 7C 2dxz 0.929601 -0.281246 -0.337567 -0.583390 -0.527478 0.036961 7C 2dyz 0.034083 0.041062 0.225653 -0.042658 0.011490 -0.221902 7C 2dx2y2 0.255879 0.016495 -0.005480 -0.531329 -0.144489 0.173154 7C 2dxy 0.423381 0.049503 -0.226152 -0.339845 -0.298814 0.057881 7C 1f0 0.061156 0.059778 0.081133 -0.115669 0.008097 0.047677 7C 1f+1 -0.093379 0.132786 0.079326 -0.133768 0.020939 -0.017885 7C 1f-1 0.092382 -0.005105 -0.049713 -0.154769 -0.114344 0.155104 7C 1f+2 0.028629 -0.036769 -0.056344 -0.006068 -0.049888 -0.055273 7C 1f-2 -0.145063 0.012412 0.109934 0.090660 0.136152 0.051197 7C 1f+3 -0.007087 0.036312 0.096211 -0.049837 0.086119 0.075087 7C 1f-3 0.085490 -0.052673 -0.043652 0.011225 -0.029644 -0.074914 8C 1s 0.004073 -0.012355 -0.004853 0.002007 0.001704 0.026634 8C 2s 0.010774 -0.034511 -0.015284 0.005681 0.003693 0.077584 8C 3s 0.069476 -0.132012 0.057447 0.124190 0.118409 -0.137569 8C 4s -0.549092 1.524074 0.138833 -0.836642 -0.727698 -1.071608 8C 5s 0.259498 -0.329790 -0.520995 -0.113528 0.031586 0.035914 8C 1pz -0.030551 0.032796 0.014918 -0.075255 -0.003057 0.029914 8C 1px 0.009542 0.089770 -0.050475 -0.002200 -0.074463 -0.002526 8C 1py 0.032226 -0.025148 0.039054 0.010515 0.032512 -0.017428 8C 2pz 0.035022 -0.406160 -0.339480 0.841065 0.096807 -0.303538 8C 2px 0.103897 -0.670077 0.266379 0.151861 0.525602 -0.155214 8C 2py 0.009032 0.031254 -0.094813 -0.299846 -0.215839 0.777499 8C 3pz -0.105471 -0.070288 -0.056495 0.272889 -0.092279 0.068968 8C 3px 0.291497 -0.216961 0.104408 -0.020744 0.322369 -0.042030 8C 3py 0.070928 -0.041025 -0.069956 0.007805 0.037041 -0.240070 8C 1dz2 0.126038 -0.264386 -0.077093 0.215467 0.119604 -0.026799 8C 1dxz -0.045822 -0.057314 -0.179080 0.276687 -0.125749 0.051233 8C 1dyz 0.117862 -0.001437 0.020838 -0.021652 0.092175 -0.144425 8C 1dx2y2 0.058690 0.045234 -0.010198 -0.032186 0.015693 -0.058493 8C 1dxy -0.354232 0.173601 -0.036711 0.064217 -0.305009 0.017773 8C 2dz2 -0.348274 0.583253 -0.115253 -0.168367 -0.365827 0.020921 8C 2dxz 0.342743 -0.157889 0.500276 -0.610919 0.380534 0.017128 8C 2dyz -0.040068 -0.021245 -0.067007 0.135480 -0.038569 -0.105372 8C 2dx2y2 0.114800 -0.243514 0.072295 0.208943 0.191484 -0.271281 8C 2dxy 0.216525 -0.405372 0.171797 -0.003729 0.471224 -0.126286 8C 1f0 -0.046207 0.031362 0.039027 -0.028721 -0.043443 0.049052 8C 1f+1 0.063188 -0.069177 0.026718 -0.023274 0.053794 0.064978 8C 1f-1 -0.038249 0.069642 -0.039565 -0.025779 -0.024734 0.014224 8C 1f+2 -0.033056 0.113050 -0.066527 -0.013388 -0.050879 -0.022724 8C 1f-2 0.080658 -0.087292 0.141771 -0.051929 0.080684 0.006848 8C 1f+3 -0.062204 0.069875 -0.082945 0.055991 -0.064964 0.029266 8C 1f-3 -0.034950 0.107837 -0.112886 0.039722 -0.096696 0.016765 9C 1s -0.003100 0.007324 -0.000614 -0.012530 0.000665 0.025427 9C 2s -0.007508 0.020067 -0.002387 -0.036873 0.000673 0.073920 9C 3s -0.112356 0.147957 0.168036 0.017244 0.109360 -0.099767 9C 4s 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-0.002616 0.001797 0.004413 0.000956 -0.008780 35O 1f-1 0.003621 -0.003509 0.012485 -0.001683 -0.000164 0.003355 35O 1f+2 0.022589 -0.012925 0.005101 -0.004770 -0.004150 0.012440 35O 1f-2 0.003446 -0.006437 0.001858 -0.009686 -0.006584 -0.010611 35O 1f+3 -0.006763 0.000044 -0.033700 -0.004869 -0.020432 -0.019172 35O 1f-3 0.015605 -0.003802 0.004102 -0.023459 -0.011307 0.006214 474 475 476 477 478 479 3.10586 3.11024 3.12069 3.12665 3.13524 3.14974 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.001357 0.001576 0.001019 -0.000709 0.001074 -0.010662 0Cu 2s -0.000434 -0.000565 -0.000775 -0.000078 0.000927 -0.005241 0Cu 3s -0.019285 0.020547 0.012617 -0.009819 0.016268 -0.154678 0Cu 4s 0.022991 -0.018418 -0.005873 0.011495 -0.024096 0.205021 0Cu 5s 0.017870 -0.074485 -0.039287 -0.136832 0.103315 -0.527584 0Cu 6s -0.025736 -0.131056 0.081983 0.073769 0.153237 -0.785913 0Cu 1pz 0.040951 0.016387 -0.003679 0.033682 0.003897 -0.017087 0Cu 1px 0.018383 -0.007323 0.019217 0.003056 -0.006332 0.054946 0Cu 1py -0.012696 0.041181 -0.021504 0.000313 -0.002166 0.008742 0Cu 2pz -0.162603 -0.065961 0.016243 -0.139418 -0.015293 0.069001 0Cu 2px -0.073099 0.029034 -0.076031 -0.014353 0.025502 -0.219989 0Cu 2py 0.051367 -0.163444 0.090870 0.000108 0.008695 -0.035197 0Cu 3pz 0.300325 0.129499 -0.036247 0.296296 0.027219 -0.136546 0Cu 3px 0.136001 -0.053706 0.136869 0.041190 -0.049606 0.422479 0Cu 3py -0.102761 0.301497 -0.204371 -0.006191 -0.017351 0.067905 0Cu 1dz2 -0.001067 0.024046 0.003925 0.011838 -0.002654 0.001197 0Cu 1dxz -0.015109 -0.004617 -0.001818 -0.021455 -0.013245 -0.010304 0Cu 1dyz -0.011834 0.010656 -0.008880 -0.007343 0.045571 0.008401 0Cu 1dx2y2 -0.013084 -0.019362 -0.010038 -0.016119 -0.001626 -0.007905 0Cu 1dxy 0.021513 -0.013483 0.025376 -0.006767 0.012997 -0.012100 0Cu 2dz2 0.000842 -0.020448 -0.004076 -0.014899 -0.003206 0.003298 0Cu 2dxz 0.019763 0.006656 0.002436 0.023963 0.013746 0.021962 0Cu 2dyz 0.015240 -0.010892 0.010017 -0.001492 -0.060056 -0.009972 0Cu 2dx2y2 0.015661 0.012451 0.010395 0.016767 0.003685 -0.002413 0Cu 2dxy -0.017889 0.015345 -0.027434 0.003764 -0.015050 0.009841 0Cu 3dz2 -0.006000 -0.055160 -0.013475 0.033337 0.095073 -0.019351 0Cu 3dxz -0.000581 0.002574 0.025422 -0.010676 0.014016 -0.059819 0Cu 3dyz -0.020262 0.000779 0.001606 0.090775 0.138872 0.014262 0Cu 3dx2y2 0.000613 0.070135 -0.001988 0.008420 0.009485 0.078580 0Cu 3dxy -0.069168 0.016911 0.006464 0.058702 0.038108 0.041553 0Cu 4pz -0.873651 -0.392322 -0.215033 -0.428767 -0.074083 0.316275 0Cu 4px -0.390360 0.142009 -0.256040 0.048046 0.095169 -1.022951 0Cu 4py 0.308594 -0.894242 0.234464 -0.190512 0.071762 -0.101378 0Cu 4dz2 -0.063690 -0.141555 0.083172 -0.214425 0.362434 0.019387 0Cu 4dxz 0.017667 -0.100872 -0.019662 -0.066054 0.107409 0.031855 0Cu 4dyz -0.287468 -0.065222 -0.050860 -0.569008 0.191648 -0.012142 0Cu 4dx2y2 -0.080780 0.035786 -0.073940 0.121526 0.185467 0.163934 0Cu 4dxy -0.132723 -0.066571 0.070454 -0.229649 0.202886 0.270392 0Cu 1f0 -0.000642 0.001336 -0.004455 -0.003621 -0.000139 0.002569 0Cu 1f+1 0.002343 -0.000207 -0.001337 0.004436 -0.000013 -0.001954 0Cu 1f-1 0.002425 0.002523 -0.008629 0.006321 0.001952 -0.000074 0Cu 1f+2 -0.003909 0.001787 0.000071 -0.011703 0.001266 -0.004804 0Cu 1f-2 0.000379 0.003118 -0.007913 -0.001115 -0.001394 -0.002134 0Cu 1f+3 0.001586 -0.001133 0.004206 0.005987 -0.000168 -0.004595 0Cu 1f-3 0.000298 0.002530 -0.004887 -0.001572 0.001594 -0.002674 1Cu 1s 0.001689 -0.001347 0.001117 -0.000779 -0.001011 0.010400 1Cu 2s 0.000135 0.000659 -0.000739 -0.000177 -0.000797 0.004993 1Cu 3s 0.023322 -0.017259 0.014019 -0.010940 -0.015188 0.150682 1Cu 4s -0.024120 0.014035 -0.007568 0.013492 0.021523 -0.199045 1Cu 5s -0.010366 0.106243 -0.043540 -0.141820 -0.093752 0.554429 1Cu 6s 0.027235 0.127579 0.076694 0.065313 -0.157233 0.764255 1Cu 1pz 0.044495 0.019055 0.001814 -0.034557 0.006740 -0.017987 1Cu 1px 0.014041 -0.009621 -0.019254 -0.003820 -0.004181 0.054231 1Cu 1py -0.012948 0.044475 0.019955 0.000422 -0.001669 0.007418 1Cu 2pz -0.176545 -0.076773 -0.008711 0.142604 -0.027130 0.072495 1Cu 2px -0.055977 0.038036 0.076138 0.017317 0.016790 -0.216971 1Cu 2py 0.052088 -0.176759 -0.084587 -0.002980 0.006842 -0.029856 1Cu 3pz 0.324757 0.150556 0.021514 -0.299973 0.052756 -0.142357 1Cu 3px 0.105579 -0.069383 -0.136652 -0.046081 -0.032575 0.415313 1Cu 3py -0.102077 0.327067 0.191820 0.011042 -0.014531 0.057556 1Cu 1dz2 0.000239 -0.025539 0.004884 0.011051 0.000850 -0.002468 1Cu 1dxz 0.013684 0.004654 -0.003964 -0.019060 0.014412 0.007521 1Cu 1dyz 0.011257 -0.011066 -0.008387 -0.010949 -0.043538 -0.009436 1Cu 1dx2y2 0.013298 0.018071 -0.010560 -0.015916 0.001449 0.009386 1Cu 1dxy -0.020069 0.016567 0.023429 -0.007262 -0.011620 0.009119 1Cu 2dz2 0.000160 0.021631 -0.004948 -0.013534 0.004748 -0.002149 1Cu 2dxz -0.018062 -0.006686 0.004552 0.021211 -0.014636 -0.018238 1Cu 2dyz -0.014189 0.010529 0.008874 0.002757 0.056142 0.009482 1Cu 2dx2y2 -0.015546 -0.010541 0.010545 0.016227 -0.003657 0.000346 1Cu 2dxy 0.016124 -0.018723 -0.024540 0.003809 0.012930 -0.006980 1Cu 3dz2 0.005456 0.056208 -0.016117 0.026082 -0.094178 0.022897 1Cu 3dxz 0.003165 0.001432 0.027578 -0.011791 -0.014008 0.059546 1Cu 3dyz 0.018076 0.001071 0.003474 0.079912 -0.133987 -0.003004 1Cu 3dx2y2 -0.003028 -0.073658 0.002059 0.007378 -0.008524 -0.077968 1Cu 3dxy 0.068675 -0.016834 0.003835 0.057376 -0.038993 -0.036762 1Cu 4pz -0.896298 -0.395951 0.244269 0.443964 -0.107572 0.328725 1Cu 4px -0.323253 0.177447 0.251162 -0.033440 0.072744 -0.980807 1Cu 4py 0.307109 -0.887107 -0.206264 0.177360 0.047800 -0.081756 1Cu 4dz2 0.090602 0.168380 0.067338 -0.238784 -0.338972 -0.003420 1Cu 4dxz 0.016557 0.119533 -0.022657 -0.083066 -0.122389 0.008371 1Cu 4dyz 0.314677 0.095157 -0.067352 -0.581487 -0.101694 -0.010598 1Cu 4dx2y2 0.046493 -0.070084 -0.064009 0.116655 -0.176729 -0.213558 1Cu 4dxy 0.119625 0.063696 0.067078 -0.240676 -0.161032 -0.282495 1Cu 1f0 -0.000385 0.001494 0.004201 0.003461 -0.000493 0.002718 1Cu 1f+1 0.002483 -0.000039 0.001296 -0.004417 0.000367 -0.002072 1Cu 1f-1 0.002767 0.003262 0.008109 -0.005816 0.002530 -0.000202 1Cu 1f+2 -0.003757 0.001374 -0.000210 0.011343 0.000134 -0.004849 1Cu 1f-2 0.000645 0.003563 0.007349 0.001063 -0.001472 -0.002481 1Cu 1f+3 0.001592 -0.001235 -0.003985 -0.005833 0.000365 -0.004687 1Cu 1f-3 0.000262 0.002762 0.004678 0.001711 0.001464 -0.002758 2C 1s 0.009281 0.000626 0.005232 -0.004852 0.000606 0.001228 2C 2s 0.026540 0.003098 0.014779 -0.013882 0.002038 0.002915 2C 3s -0.029345 -0.349460 -0.003910 0.038930 -0.037025 0.062407 2C 4s -0.798148 1.759103 -0.365888 0.004746 0.112604 -0.509327 2C 5s 0.630105 -0.707759 0.178123 0.099083 0.307351 0.162614 2C 1pz 0.006939 -0.034778 0.024315 -0.022289 -0.020797 0.024582 2C 1px -0.007410 -0.018275 -0.061598 0.056186 0.028385 -0.063553 2C 1py -0.037722 -0.135249 -0.020209 0.020637 -0.008299 0.011701 2C 2pz -0.221467 0.775300 -0.114351 -0.196419 0.056952 -0.391581 2C 2px 0.073882 0.253004 0.489716 -0.332386 -0.053917 0.560240 2C 2py -0.072821 1.138178 0.104340 -0.338433 0.100248 -0.163421 2C 3pz 0.170149 -0.195466 -0.114276 0.069204 -0.090957 0.129801 2C 3px -0.069191 -0.086099 0.222601 -0.031189 0.480969 -0.187746 2C 3py 0.021603 0.285286 0.091423 0.003818 0.159990 -0.123802 2C 1dz2 0.104183 0.179136 0.200194 -0.152507 0.257050 -0.149331 2C 1dxz 0.074347 -0.111629 -0.249108 0.166907 -0.342671 0.126017 2C 1dyz 0.007972 -0.101983 -0.094601 0.067863 -0.106125 0.052655 2C 1dx2y2 0.249892 0.338263 -0.152126 0.096816 -0.124737 -0.108100 2C 1dxy 0.116440 0.224335 0.084885 -0.083350 -0.006713 0.001317 2C 2dz2 -0.191412 -0.007679 -0.260713 0.074570 -0.164537 -0.054417 2C 2dxz -0.111716 0.287747 0.344645 -0.281687 0.233207 0.033305 2C 2dyz 0.007509 0.567973 0.219605 -0.230304 0.069572 -0.006423 2C 2dx2y2 -0.067916 -0.481491 0.279750 -0.073946 0.019776 0.351277 2C 2dxy -0.025988 -0.288440 -0.235266 0.150375 0.039551 -0.162702 2C 1f0 -0.167808 -0.038272 -0.031814 0.006764 -0.066156 0.092508 2C 1f+1 -0.153120 -0.054318 0.002400 -0.021971 0.069131 -0.035072 2C 1f-1 0.020888 0.119888 0.015621 -0.014801 -0.070474 0.050613 2C 1f+2 -0.063862 -0.059325 0.039998 -0.005184 -0.022711 0.070852 2C 1f-2 -0.036186 0.015080 -0.007239 -0.020129 0.136386 -0.139259 2C 1f+3 0.008654 0.058952 0.046971 -0.075542 0.041119 -0.074429 2C 1f-3 -0.004886 -0.030262 0.029021 -0.035465 -0.030868 0.013643 3C 1s 0.001309 -0.009401 0.005423 -0.000256 -0.000918 0.001448 3C 2s 0.004942 -0.026685 0.015078 -0.001528 -0.002279 0.005579 3C 3s -0.362706 0.000668 0.005605 -0.006012 -0.057697 -0.132170 3C 4s 1.728502 0.915007 -0.423780 0.220219 0.385888 0.595122 3C 5s -0.679035 -0.599221 0.211510 -0.073342 0.057457 0.618030 3C 1pz -0.127545 0.030776 -0.026904 -0.018988 -0.022932 -0.025007 3C 1px -0.044787 -0.012039 0.054553 0.067956 -0.020807 -0.087447 3C 1py 0.043208 0.011404 -0.000752 -0.002915 0.002875 0.021456 3C 2pz 1.034988 0.038214 0.108345 0.386754 0.274518 0.296335 3C 2px 0.392320 0.220658 -0.292180 -0.337581 0.015676 0.764874 3C 2py -0.823432 -0.221053 -0.107456 -0.281961 -0.106590 -0.181081 3C 3pz 0.263275 0.003080 0.040110 0.132597 0.216341 0.299677 3C 3px 0.110203 -0.143563 -0.069960 -0.309810 -0.327769 -0.201910 3C 3py 0.214127 0.107342 -0.004765 -0.032495 -0.050993 -0.127574 3C 1dz2 -0.321432 0.222388 0.053535 0.064616 -0.065060 -0.158474 3C 1dxz -0.313067 0.160548 -0.113896 -0.142822 -0.136510 -0.088166 3C 1dyz -0.018866 0.049311 0.073247 0.143626 0.137852 0.095947 3C 1dx2y2 0.049409 0.062514 0.026065 0.044449 0.076372 0.075635 3C 1dxy 0.030229 -0.043463 -0.273437 -0.364613 -0.320711 -0.196347 3C 2dz2 0.274660 -0.110253 -0.162060 -0.192046 0.082529 0.368800 3C 2dxz 0.598949 -0.100563 0.216533 0.353008 0.189602 0.024403 3C 2dyz -0.344307 -0.011274 -0.121632 -0.278527 -0.158605 -0.080293 3C 2dx2y2 -0.261919 -0.191537 0.006649 -0.098875 -0.087214 -0.210204 3C 2dxy -0.214938 -0.069397 0.294984 0.434448 0.215723 -0.181395 3C 1f0 -0.103919 0.026913 0.038916 0.018069 -0.006754 0.017396 3C 1f+1 -0.055709 -0.013200 -0.053780 -0.021067 0.028406 0.044683 3C 1f-1 -0.054742 0.123966 -0.028794 -0.028446 -0.086948 -0.126225 3C 1f+2 -0.054487 -0.026406 -0.042367 -0.057989 -0.046550 -0.076956 3C 1f-2 -0.074909 0.066905 -0.023802 -0.055327 0.041327 0.099984 3C 1f+3 0.021256 0.063617 -0.020215 -0.012744 -0.020297 -0.031936 3C 1f-3 0.056232 -0.172654 0.010709 -0.051278 -0.045958 -0.110882 4C 1s 0.001838 0.002527 0.000771 0.000139 -0.000165 0.001512 4C 2s 0.005704 0.007050 0.002398 0.000991 -0.000865 0.004763 4C 3s 0.334307 0.637215 -0.013258 -0.036949 0.028094 -0.047917 4C 4s -1.521475 -3.259717 0.052273 0.364208 -0.069434 0.335145 4C 5s -1.407160 -0.879224 -0.030622 0.642867 -0.298348 -0.189253 4C 1pz 0.085599 -0.087488 0.000929 0.014029 0.011070 0.025446 4C 1px 0.020912 -0.000008 0.079954 -0.047069 -0.041212 0.024410 4C 1py 0.050675 -0.022921 0.031235 -0.021120 -0.007071 0.022380 4C 2pz -0.947920 0.711358 -0.195407 -0.200608 0.062786 -0.561625 4C 2px 0.050325 0.248952 0.276254 -0.141762 0.025619 0.417390 4C 2py -0.674293 0.304025 -0.023427 -0.112090 0.021536 -0.081583 4C 3pz -0.134438 -0.515452 -0.028431 0.490305 0.510409 -0.326752 4C 3px 0.300101 0.247561 0.371365 -0.169594 -1.154432 0.938791 4C 3py 0.217108 -0.704447 0.049542 0.263715 -0.157719 0.217238 4C 1dz2 0.105179 0.103522 -0.052239 -0.081423 0.006551 -0.059659 4C 1dxz -0.006450 -0.011689 0.085449 0.052625 -0.004441 -0.035226 4C 1dyz -0.029749 0.090783 0.128076 -0.008914 0.086508 -0.009684 4C 1dx2y2 0.197681 0.190717 0.139519 0.077767 0.140560 -0.050435 4C 1dxy 0.091791 0.132896 -0.221600 -0.067318 -0.267242 0.114825 4C 2dz2 -0.018594 -0.420635 -0.006756 0.222871 -0.050340 0.148993 4C 2dxz 0.451577 0.110630 0.090601 -0.005963 -0.008353 0.339056 4C 2dyz 0.135714 -0.458774 -0.159014 0.178816 -0.077576 -0.042039 4C 2dx2y2 -0.803869 -0.606438 -0.222746 -0.108583 -0.142012 -0.143851 4C 2dxy -0.199051 -0.305649 0.442044 -0.111703 0.232289 0.276680 4C 1f0 0.006298 0.142673 0.034995 -0.018358 0.101105 0.048824 4C 1f+1 0.129904 0.251749 -0.026527 0.035328 -0.075077 -0.026087 4C 1f-1 -0.078125 0.041298 0.011459 -0.016611 -0.040470 -0.008184 4C 1f+2 -0.105319 -0.082983 0.019051 -0.041241 -0.084189 -0.025443 4C 1f-2 -0.014787 -0.048719 -0.082235 0.038965 -0.014921 -0.023196 4C 1f+3 -0.024608 -0.017378 -0.022685 -0.007983 -0.026424 0.004832 4C 1f-3 0.148330 0.088006 0.056577 -0.024477 -0.038241 0.040002 5C 1s 0.003315 -0.001449 0.001413 -0.000235 -0.000458 -0.001846 5C 2s 0.009432 -0.004878 0.004556 -0.000946 -0.001606 -0.006525 5C 3s 0.671982 -0.261630 0.017388 0.122248 0.054422 -0.010859 5C 4s -3.405263 1.194720 -0.144438 -0.746340 -0.265634 0.045792 5C 5s -0.909152 1.265630 -0.229591 -0.699270 0.027583 -0.105861 5C 1pz -0.014314 -0.055216 0.034118 0.039866 -0.018386 -0.027932 5C 1px -0.031875 -0.003787 -0.034297 -0.069948 0.027975 0.013962 5C 1py 0.074956 0.089889 -0.038494 -0.018448 0.027261 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0.257845 -0.053415 0.078731 0.003699 -0.037467 5C 1f0 0.070589 -0.127175 0.055971 -0.040598 -0.016922 -0.027963 5C 1f+1 0.053902 -0.094978 0.004611 -0.033960 -0.025618 -0.055740 5C 1f-1 0.062622 0.033295 0.039554 0.057128 0.001775 -0.007148 5C 1f+2 0.014758 -0.019306 0.017149 0.010033 0.053782 0.015158 5C 1f-2 -0.127983 0.062129 -0.077547 -0.077854 0.033127 0.076145 5C 1f+3 0.165307 -0.046733 0.013684 0.033266 0.123100 -0.017713 5C 1f-3 -0.263167 0.089908 0.023826 0.040586 0.047219 -0.008157 6C 1s -0.003004 0.001479 0.001480 -0.000356 -0.000099 0.001648 6C 2s -0.008503 0.004930 0.004749 -0.001301 -0.000123 0.005692 6C 3s -0.683901 0.254187 0.013429 0.121729 -0.058937 0.020069 6C 4s 3.434974 -1.158026 -0.140280 -0.711269 0.339929 -0.096261 6C 5s 0.913451 -1.267047 -0.118188 -0.707405 0.124719 0.074489 6C 1pz -0.017089 -0.055558 -0.029200 -0.042462 -0.014321 -0.026408 6C 1px -0.029886 -0.002044 0.038085 0.071269 0.020727 0.014569 6C 1py 0.078552 0.089402 0.030056 0.023823 0.025240 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0.036924 0.058920 0.087137 -0.016973 0.041012 31O 3s 0.322795 -0.330267 -0.468107 -0.656188 0.128707 -0.294859 31O 4s -0.999578 0.998079 0.982579 1.144568 -0.159613 0.594903 31O 5s -0.630893 0.033558 -0.710015 -1.091711 0.074172 -0.786000 31O 1pz 0.079146 -0.091564 0.001673 0.077223 -0.101737 -0.128094 31O 1px -0.052900 -0.028430 -0.058578 -0.106600 -0.026514 -0.117860 31O 1py -0.033674 -0.033688 -0.139446 -0.149200 0.085411 0.013520 31O 2pz -0.395948 0.358938 0.087340 -0.115856 0.163032 0.262778 31O 2px 0.369782 -0.145112 0.005567 0.171597 0.039812 0.192439 31O 2py 0.278054 -0.129813 0.205300 0.283587 -0.242572 -0.089795 31O 3pz -0.109446 0.183703 -0.329345 0.145618 -0.400236 -0.608752 31O 3px 0.121433 -0.156633 0.095074 -0.032996 -0.162516 0.062053 31O 3py 0.293077 -0.265483 0.054910 0.075132 0.251847 0.535335 31O 1dz2 0.002101 -0.002941 0.009563 0.003671 -0.004774 0.003886 31O 1dxz 0.004824 -0.002586 0.009564 -0.005471 0.000155 -0.000557 31O 1dyz 0.010035 -0.004391 0.003518 0.017175 -0.004066 -0.010525 31O 1dx2y2 0.001701 -0.003447 0.007579 -0.002862 0.004208 -0.003113 31O 1dxy -0.000753 0.000017 0.002871 -0.008577 -0.000461 0.005180 31O 2dz2 -0.018333 -0.032877 0.050506 -0.019067 -0.014369 0.064055 31O 2dxz 0.050945 -0.050297 0.041702 0.028372 0.059188 0.036788 31O 2dyz 0.060823 -0.004379 0.007200 0.073830 -0.055344 -0.041249 31O 2dx2y2 -0.024537 -0.024902 0.053921 -0.003005 -0.063800 -0.016839 31O 2dxy 0.012948 -0.019244 -0.037840 -0.062110 -0.015608 -0.059670 31O 1f0 0.017290 -0.005276 -0.003796 -0.001149 -0.001198 -0.004947 31O 1f+1 0.012058 -0.010392 0.011220 -0.030734 0.021123 0.017052 31O 1f-1 0.005249 -0.004034 0.002202 -0.016486 0.023683 0.015826 31O 1f+2 -0.008097 -0.003203 0.000696 0.016476 0.002668 -0.002619 31O 1f-2 -0.015600 0.016763 0.005016 0.012720 -0.000933 0.005915 31O 1f+3 0.001350 -0.001512 -0.011849 0.014527 -0.016722 -0.025298 31O 1f-3 -0.008942 0.012632 0.012438 -0.008269 0.008858 0.004682 32O 1s 0.000266 -0.006787 0.001373 0.000943 0.000249 0.004388 32O 2s 0.000881 -0.022619 0.005423 0.003226 -0.000063 0.013746 32O 3s -0.004806 0.132123 -0.053816 -0.020059 0.022711 -0.053123 32O 4s 0.004314 -0.190568 0.076859 0.053188 -0.085616 0.077281 32O 5s -0.008265 0.585557 0.198073 -0.212435 -0.069021 -0.821350 32O 1pz -0.012098 0.005830 0.008873 -0.020061 -0.003963 -0.015307 32O 1px -0.012443 -0.022355 -0.004747 -0.005144 -0.010784 0.034952 32O 1py 0.006275 -0.062940 -0.014926 0.019172 -0.016831 0.037913 32O 2pz 0.004950 0.032278 -0.014120 -0.015092 0.065671 -0.014683 32O 2px 0.020301 -0.019642 -0.028006 0.009924 0.073593 0.052290 32O 2py -0.011521 0.169954 0.046995 -0.044509 -0.005073 -0.174262 32O 3pz 0.073219 0.055930 -0.027565 -0.257022 0.028780 0.020317 32O 3px 0.028189 0.054929 -0.020631 -0.159568 0.065831 -0.193437 32O 3py -0.020266 0.110580 0.129205 -0.014627 -0.081755 -0.207483 32O 1dz2 -0.002686 -0.002828 -0.001102 0.006012 0.000538 0.002944 32O 1dxz 0.004546 0.000506 -0.001089 -0.006543 0.002994 0.004128 32O 1dyz 0.003115 -0.001684 -0.002298 -0.003910 -0.003591 0.000027 32O 1dx2y2 0.002085 0.001293 -0.002268 -0.003948 0.002777 -0.005493 32O 1dxy -0.000678 0.006422 0.007871 -0.002367 -0.001639 -0.003364 32O 2dz2 -0.028507 0.023299 0.003002 -0.002325 -0.003133 -0.026159 32O 2dxz 0.052037 0.024691 -0.001320 -0.006424 -0.026856 -0.003264 32O 2dyz 0.008497 0.012062 -0.002936 -0.065824 0.024615 -0.013688 32O 2dx2y2 0.023953 -0.013320 -0.011537 -0.011539 0.004984 -0.033435 32O 2dxy 0.000709 0.013603 -0.006386 -0.026934 0.028302 0.029331 32O 1f0 0.001310 0.005610 0.000244 0.001215 -0.001519 -0.007872 32O 1f+1 0.002832 -0.003582 -0.000951 -0.001369 -0.000904 0.006044 32O 1f-1 0.002741 0.005553 -0.002827 -0.002646 -0.001205 -0.006459 32O 1f+2 -0.001513 -0.003840 0.000849 0.001979 -0.000168 0.003693 32O 1f-2 -0.005215 0.003995 0.002277 0.003140 -0.002746 -0.002866 32O 1f+3 0.000386 0.001786 0.000620 -0.001908 0.001239 -0.003787 32O 1f-3 0.000681 0.002995 0.006564 -0.002009 0.001246 0.003825 33O 1s -0.002433 -0.000270 -0.025302 0.012705 -0.006322 0.013619 33O 2s -0.010176 -0.000310 -0.089888 0.046226 -0.019535 0.045136 33O 3s 0.164887 0.063651 0.667597 -0.368262 0.132299 -0.284023 33O 4s -0.816383 -0.408833 -1.176963 0.745617 -0.311711 0.291695 33O 5s -0.831395 -0.925220 1.747479 -0.701629 0.680235 -1.339008 33O 1pz -0.059473 0.061523 -0.138623 0.131366 0.073312 0.009620 33O 1px -0.086020 -0.037333 0.142271 -0.045033 0.028070 -0.130877 33O 1py 0.014541 -0.033991 0.003643 -0.005501 0.182011 -0.184654 33O 2pz -0.168672 -0.298237 0.315179 -0.209604 -0.198339 -0.156118 33O 2px 0.483254 0.318121 -0.286628 0.024156 -0.057380 0.356129 33O 2py -0.079756 -0.001936 -0.013008 0.049621 -0.324459 0.353328 33O 3pz -0.686674 -0.571601 0.209692 -0.110709 0.448031 -0.487875 33O 3px 0.305078 0.316749 -0.181287 0.372507 -0.181623 0.193684 33O 3py -0.264921 -0.217398 -0.203242 -0.058249 0.530383 -0.280366 33O 1dz2 -0.005937 -0.004818 0.004301 -0.011775 -0.001274 0.004984 33O 1dxz 0.002055 0.003585 -0.012406 -0.001198 0.003866 -0.005390 33O 1dyz -0.001848 -0.004856 0.011453 -0.006334 -0.005929 0.005741 33O 1dx2y2 -0.002815 -0.003511 -0.001040 -0.012309 -0.002643 -0.004205 33O 1dxy 0.002827 -0.002384 0.010020 0.000126 -0.003759 -0.003969 33O 2dz2 -0.009423 0.013751 0.042402 -0.078762 -0.058984 -0.034693 33O 2dxz 0.052090 0.061633 -0.116241 0.025698 -0.060694 0.078002 33O 2dyz 0.050443 -0.021022 0.046875 0.021506 -0.099675 0.093255 33O 2dx2y2 -0.124306 -0.090605 0.041246 -0.061457 0.083206 -0.045050 33O 2dxy -0.001818 0.002007 0.014166 -0.034145 0.011708 -0.085353 33O 1f0 0.007422 0.009274 0.008119 0.000623 -0.012387 0.003787 33O 1f+1 0.011556 0.006337 -0.016255 -0.020641 0.016143 -0.005087 33O 1f-1 -0.015221 -0.007853 -0.001708 -0.005850 0.020904 -0.011732 33O 1f+2 -0.015204 -0.012373 -0.003387 0.001314 -0.012750 0.001619 33O 1f-2 0.010262 0.011479 0.021623 0.002916 -0.022068 0.007740 33O 1f+3 0.002411 -0.006245 -0.005142 -0.002268 -0.003436 -0.001197 33O 1f-3 0.010930 0.013812 0.020839 0.005385 -0.010060 0.004327 34O 1s -0.006708 -0.005641 -0.011809 -0.023836 0.001947 -0.015520 34O 2s -0.022585 -0.018154 -0.042608 -0.084947 0.008755 -0.051338 34O 3s 0.230355 0.063670 0.326728 0.643428 -0.070529 0.322801 34O 4s -0.731221 0.266372 -0.618092 -1.217752 0.086179 -0.377638 34O 5s -0.742029 1.102335 0.761629 1.634309 -0.034368 1.728363 34O 1pz -0.028063 0.000640 0.054590 0.021092 0.104869 0.245439 34O 1px 0.053412 -0.054670 -0.083875 -0.184748 0.061603 -0.098858 34O 1py -0.002154 -0.069832 0.085233 0.061699 -0.070758 -0.083229 34O 2pz 0.029844 -0.011715 -0.120417 -0.046399 -0.177456 -0.462668 34O 2px -0.442177 0.411202 0.132320 0.328641 -0.141862 0.374869 34O 2py 0.066114 0.054078 -0.184361 -0.128019 0.183613 0.091127 34O 3pz -0.103581 0.201481 0.133471 -0.292445 0.404912 0.308857 34O 3px -0.547752 0.537614 0.281299 0.383597 0.100183 0.651685 34O 3py 0.452325 -0.492587 -0.029125 -0.057358 -0.181820 -0.307343 34O 1dz2 0.003983 -0.008820 -0.015266 -0.000107 0.003689 0.001575 34O 1dxz -0.002272 0.001585 0.000587 -0.005016 0.003558 -0.006014 34O 1dyz 0.004639 0.000971 -0.002207 -0.015016 0.006510 0.002454 34O 1dx2y2 -0.000915 -0.000520 -0.003289 0.007639 -0.001708 -0.001524 34O 1dxy 0.005417 -0.004215 -0.003158 -0.010498 -0.000876 0.011043 34O 2dz2 0.048227 -0.118080 -0.082628 -0.046742 0.010137 -0.046996 34O 2dxz 0.011851 -0.069504 -0.048822 0.000008 -0.030415 -0.145561 34O 2dyz 0.018024 0.050114 0.024680 -0.051307 0.051809 0.052921 34O 2dx2y2 -0.074089 0.061754 0.003314 0.089845 0.056451 0.088269 34O 2dxy -0.011925 -0.010917 -0.060984 -0.056945 0.055943 0.003765 34O 1f0 0.011156 -0.017297 -0.011261 0.017876 -0.018451 -0.017903 34O 1f+1 0.018163 -0.006692 -0.000086 0.010553 0.003093 0.000095 34O 1f-1 -0.001883 0.008387 0.002533 0.000141 -0.005187 -0.002880 34O 1f+2 -0.002242 0.002677 0.006685 -0.025103 0.010688 0.008957 34O 1f-2 0.005079 -0.005516 -0.006625 0.002486 -0.017815 -0.020599 34O 1f+3 0.012224 -0.012036 -0.001935 0.016190 -0.000715 -0.007466 34O 1f-3 -0.007712 0.011082 -0.010882 0.011098 -0.004247 -0.002394 35O 1s -0.003421 -0.013318 0.029070 -0.012565 0.006015 -0.015009 35O 2s -0.011718 -0.044252 0.103131 -0.045128 0.018696 -0.051057 35O 3s 0.144553 0.375428 -0.786813 0.335196 -0.129107 0.365305 35O 4s -0.635607 -0.989178 1.511781 -0.484288 0.290899 -0.684329 35O 5s -0.549212 -0.488060 -1.669361 0.454124 -0.512220 1.261379 35O 1pz -0.013847 -0.034304 0.055758 -0.093239 -0.074325 0.057744 35O 1px 0.017553 0.047897 0.193470 -0.136715 0.041470 -0.125679 35O 1py 0.081868 0.081079 0.072702 -0.030160 -0.143846 0.102365 35O 2pz -0.046059 0.031598 -0.122271 0.204489 0.203398 -0.105807 35O 2px -0.307874 -0.392357 -0.289427 0.271089 -0.023659 0.248585 35O 2py -0.318100 -0.334171 -0.082036 0.037132 0.256524 -0.202094 35O 3pz -0.203626 -0.232625 -0.012752 0.001303 -0.366901 0.275577 35O 3px -0.261676 -0.281199 -0.292892 -0.127308 -0.082941 0.474146 35O 3py -0.222856 -0.034672 0.082815 0.205596 -0.613621 0.371833 35O 1dz2 -0.003042 -0.000107 0.006434 0.008858 -0.000488 0.005048 35O 1dxz -0.003130 -0.001710 -0.001222 0.005287 -0.003706 -0.009441 35O 1dyz -0.003021 -0.007163 -0.016032 0.000119 0.005636 -0.006052 35O 1dx2y2 -0.004233 0.000161 -0.008146 0.007223 0.003293 0.002213 35O 1dxy -0.007228 -0.008982 -0.001759 0.010831 0.001247 -0.003562 35O 2dz2 -0.039928 0.015125 0.058367 0.019065 0.051204 -0.004409 35O 2dxz -0.021297 0.044746 -0.037705 0.064615 0.040539 0.025432 35O 2dyz 0.009891 -0.027829 -0.057902 -0.034864 0.091149 -0.027102 35O 2dx2y2 -0.055203 0.011206 -0.039852 0.053052 -0.071207 0.123755 35O 2dxy -0.061772 -0.049770 -0.069236 0.017450 -0.016160 -0.013841 35O 1f0 0.001023 -0.001186 0.010956 0.009960 -0.007420 0.015045 35O 1f+1 0.016112 0.009134 -0.007507 0.006195 -0.000140 -0.003845 35O 1f-1 0.003756 -0.002254 -0.013376 0.002015 -0.002725 -0.001241 35O 1f+2 -0.006379 0.001420 -0.007083 -0.003383 0.020265 -0.016785 35O 1f-2 -0.011592 0.001008 -0.007618 0.001066 -0.006214 -0.003091 35O 1f+3 -0.011076 0.000199 0.028447 0.011984 -0.036515 0.013738 35O 1f-3 0.014967 0.023644 -0.020968 -0.002987 0.002657 0.001109 480 481 482 483 484 485 3.16512 3.17057 3.17238 3.17585 3.17798 3.18389 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000269 -0.001265 0.002205 -0.002743 -0.005109 0.002429 0Cu 2s 0.000178 -0.000623 0.000653 -0.000958 -0.001388 0.002856 0Cu 3s 0.003986 -0.018392 0.031326 -0.039140 -0.072235 0.037976 0Cu 4s -0.004966 0.021458 -0.032525 0.047658 0.083991 -0.072069 0Cu 5s -0.011108 0.057572 -0.086852 -0.097403 -0.073096 0.680127 0Cu 6s -0.010807 -0.024660 0.080769 -0.089139 -0.080558 -0.202485 0Cu 1pz -0.014970 0.039009 0.008938 -0.045856 0.003336 0.004949 0Cu 1px -0.006994 0.008257 0.014862 0.006032 0.028133 -0.010023 0Cu 1py 0.006686 0.011308 -0.043599 -0.019773 -0.035179 0.002863 0Cu 2pz 0.057303 -0.151846 -0.036212 0.184209 -0.014510 -0.019670 0Cu 2px 0.026857 -0.031735 -0.058578 -0.024246 -0.113392 0.038945 0Cu 2py -0.025718 -0.044995 0.169663 0.080130 0.141789 -0.011910 0Cu 3pz -0.091277 0.265162 0.071621 -0.354250 0.034027 0.034805 0Cu 3px -0.043173 0.052989 0.105830 0.048781 0.222238 -0.059939 0Cu 3py 0.042440 0.083365 -0.294728 -0.158007 -0.274406 0.026911 0Cu 1dz2 -0.000439 0.051525 -0.004238 -0.036072 -0.013601 -0.006773 0Cu 1dxz 0.015095 -0.068100 -0.001584 0.040506 0.001346 -0.013342 0Cu 1dyz 0.056482 0.005785 -0.015285 0.000147 -0.002415 0.001047 0Cu 1dx2y2 0.017685 -0.033947 -0.019744 0.018034 -0.006008 0.016449 0Cu 1dxy -0.002120 -0.000443 0.090386 0.008118 0.052670 -0.003384 0Cu 2dz2 0.001770 -0.058943 0.004036 0.044275 0.015775 0.008315 0Cu 2dxz -0.018955 0.079484 -0.001014 -0.052367 -0.002295 0.015873 0Cu 2dyz -0.055827 -0.003964 0.020020 -0.005367 0.004422 -0.001438 0Cu 2dx2y2 -0.021446 0.037296 0.026468 -0.024329 0.010413 -0.019572 0Cu 2dxy 0.006068 -0.000366 -0.103023 -0.011437 -0.067549 0.003634 0Cu 3dz2 -0.015957 -0.043733 -0.004708 0.002460 0.020390 0.019835 0Cu 3dxz -0.014598 0.066115 -0.001106 0.010773 0.023145 0.028430 0Cu 3dyz -0.105096 -0.007630 0.007632 0.013756 0.028340 0.009882 0Cu 3dx2y2 -0.015985 0.023920 0.026380 0.005923 -0.019894 -0.039299 0Cu 3dxy -0.021917 0.003186 -0.074092 -0.020221 0.018133 -0.009332 0Cu 4pz 0.318101 -1.053222 -0.142320 0.820854 0.025809 -0.006786 0Cu 4px 0.140442 -0.256997 -0.325423 -0.133426 -0.505308 -0.123543 0Cu 4py -0.170794 -0.184838 1.110959 0.307010 0.592556 -0.084584 0Cu 4dz2 -0.006906 -0.108151 0.039201 0.260968 0.071620 0.187413 0Cu 4dxz -0.040756 0.113953 -0.104625 -0.027778 0.195593 0.328639 0Cu 4dyz -0.034467 0.040271 0.027071 0.299169 -0.060016 -0.005944 0Cu 4dx2y2 -0.027594 0.007669 0.104200 -0.050236 0.009318 -0.482582 0Cu 4dxy 0.096074 -0.093541 -0.152991 0.073611 -0.051135 -0.124544 0Cu 1f0 0.000979 -0.000862 0.001035 0.002151 -0.002866 -0.000569 0Cu 1f+1 0.000113 -0.002347 0.000237 -0.002165 -0.001379 0.001069 0Cu 1f-1 0.003696 -0.000017 0.001360 -0.004826 -0.004219 0.001335 0Cu 1f+2 -0.001804 0.002716 -0.001937 0.003368 -0.002913 0.000754 0Cu 1f-2 -0.004867 -0.000245 0.000187 -0.000745 -0.005137 0.001337 0Cu 1f+3 0.002273 -0.000251 -0.001944 -0.004433 0.000684 0.001268 0Cu 1f-3 0.001200 0.000914 0.002662 -0.000077 -0.002912 0.001086 1Cu 1s 0.000292 -0.002028 0.001736 0.003445 0.004378 0.001975 1Cu 2s 0.000320 -0.000814 0.000538 0.001068 0.000953 0.002645 1Cu 3s 0.004544 -0.029156 0.024705 0.048962 0.061488 0.031403 1Cu 4s -0.007238 0.033745 -0.025414 -0.056604 -0.070759 -0.063910 1Cu 5s 0.008209 0.041264 -0.090492 0.050626 0.102040 0.667380 1Cu 6s 0.003413 -0.038967 0.061022 0.118979 0.057146 -0.229584 1Cu 1pz 0.015993 -0.041418 0.009820 -0.046997 -0.003921 -0.004651 1Cu 1px 0.009371 -0.013664 -0.010897 0.000013 0.027987 0.008780 1Cu 1py -0.007388 -0.004944 0.043725 -0.001734 -0.045337 -0.003135 1Cu 2pz -0.061264 0.161332 -0.039321 0.188505 0.013804 0.018443 1Cu 2px -0.036325 0.053381 0.042609 -0.000601 -0.112748 -0.033934 1Cu 2py 0.028493 0.019359 -0.170461 0.009707 0.181290 0.012980 1Cu 3pz 0.097808 -0.281534 0.074443 -0.360444 -0.015670 -0.032126 1Cu 3px 0.060809 -0.094250 -0.075357 0.006601 0.220369 0.049864 1Cu 3py -0.047397 -0.033779 0.297382 -0.034115 -0.342005 -0.028810 1Cu 1dz2 -0.001647 0.046987 -0.015170 0.031277 0.022729 -0.007382 1Cu 1dxz 0.014404 -0.064359 0.011573 -0.037764 -0.015205 -0.011866 1Cu 1dyz 0.053455 0.004572 -0.013924 -0.006739 0.004314 0.001089 1Cu 1dx2y2 0.019296 -0.035158 -0.009559 -0.023860 0.001865 0.014896 1Cu 1dxy -0.002970 0.010093 0.075006 0.027308 -0.064775 -0.002445 1Cu 2dz2 0.003789 -0.052524 0.017315 -0.038145 -0.026115 0.009251 1Cu 2dxz -0.018559 0.074048 -0.018055 0.047159 0.019307 0.014370 1Cu 2dyz -0.049009 -0.001171 0.015852 0.014087 -0.007380 -0.001092 1Cu 2dx2y2 -0.022085 0.038797 0.012787 0.031805 -0.006610 -0.017892 1Cu 2dxy 0.008451 -0.013173 -0.083695 -0.028316 0.079463 0.002529 1Cu 3dz2 -0.015418 -0.042354 -0.004235 -0.007011 -0.024165 0.020054 1Cu 3dxz -0.010819 0.069758 0.003249 -0.009449 -0.012550 0.028275 1Cu 3dyz -0.112906 -0.006037 0.010240 -0.012549 -0.022131 0.008001 1Cu 3dx2y2 -0.023781 0.023022 0.026165 0.006340 0.020010 -0.040193 1Cu 3dxy -0.027518 0.004098 -0.081921 -0.012916 0.000971 -0.010374 1Cu 4pz -0.329552 1.063307 -0.169229 0.821639 0.213706 -0.001204 1Cu 4px -0.176303 0.345589 0.258804 -0.004506 -0.483488 0.153081 1Cu 4py 0.174339 0.078631 -1.050879 -0.149911 0.801824 0.087908 1Cu 4dz2 0.003185 -0.087504 0.136493 -0.226563 -0.100231 0.198351 1Cu 4dxz -0.024780 0.132619 -0.122030 -0.014359 -0.138364 0.347737 1Cu 4dyz -0.028068 0.021413 0.161914 -0.260978 0.038721 -0.007979 1Cu 4dx2y2 -0.050541 0.010219 0.057314 0.087116 -0.038011 -0.501712 1Cu 4dxy 0.089768 -0.113613 -0.096638 -0.124622 0.048884 -0.128029 1Cu 1f0 -0.000850 0.001218 -0.002276 0.001574 -0.002006 0.000527 1Cu 1f+1 -0.000230 0.002428 0.000337 -0.001981 -0.001002 -0.001047 1Cu 1f-1 -0.003700 0.000954 -0.000292 -0.004719 -0.003700 -0.001257 1Cu 1f+2 0.001602 -0.002347 -0.000144 0.003355 -0.003285 -0.000564 1Cu 1f-2 0.004592 0.001085 -0.000944 -0.000817 -0.004811 -0.001203 1Cu 1f+3 -0.002383 0.000227 0.003531 -0.003290 0.000037 -0.001168 1Cu 1f-3 -0.001305 -0.000438 -0.002881 -0.001129 -0.002436 -0.001008 2C 1s 0.020977 0.005370 0.010389 0.006785 0.000606 0.001644 2C 2s 0.062616 0.016019 0.030763 0.020111 0.000410 0.005725 2C 3s 0.107402 0.022362 0.056717 0.148446 0.305055 -0.102113 2C 4s -2.316181 -0.628969 -1.168444 -1.231243 -1.720942 0.432550 2C 5s -0.383505 0.138593 -0.881992 0.787001 -1.002297 0.399159 2C 1pz 0.029394 0.001846 0.016846 0.057201 0.083456 0.003510 2C 1px 0.013246 0.002202 0.013283 0.007515 -0.019124 0.016268 2C 1py -0.025899 -0.013739 0.000531 -0.041486 0.076039 -0.088165 2C 2pz -0.610424 -0.214059 -0.241747 -0.637263 -0.959016 0.094376 2C 2px -0.147984 -0.015791 -0.022285 -0.157050 0.202247 -0.110374 2C 2py -0.219154 -0.001681 -0.273276 0.266441 -0.954985 0.692253 2C 3pz -0.501656 0.153736 -0.454867 -0.156506 -0.267640 -0.046499 2C 3px 0.016464 -0.650203 0.222397 -0.077095 -0.043317 -0.153014 2C 3py -0.036535 -0.102588 -0.142446 0.383906 -0.377024 0.498947 2C 1dz2 0.241188 -0.144764 0.186373 0.274993 0.019960 0.198591 2C 1dxz -0.030288 0.298160 -0.192316 -0.018819 0.043213 -0.006674 2C 1dyz 0.062648 0.105707 0.017366 -0.094704 0.028799 -0.107510 2C 1dx2y2 0.161221 0.233643 -0.106425 0.361988 -0.081766 0.434073 2C 1dxy 0.126118 0.028643 0.032131 0.195217 -0.017426 0.189658 2C 2dz2 -0.359776 0.075177 -0.187040 -0.415625 -0.308811 -0.187575 2C 2dxz 0.064636 -0.251997 0.106739 0.107945 -0.132040 0.096720 2C 2dyz -0.324703 -0.159828 -0.139588 -0.062526 -0.332726 0.231039 2C 2dx2y2 -0.186658 -0.229050 0.129735 -0.488409 0.431808 -0.635891 2C 2dxy -0.187263 -0.044582 -0.073042 -0.358487 0.064913 -0.252315 2C 1f0 -0.123756 -0.030056 -0.040241 -0.120588 -0.128519 -0.073328 2C 1f+1 -0.088332 -0.046262 -0.029822 -0.061960 -0.111213 -0.023262 2C 1f-1 -0.147413 0.028553 -0.085410 -0.080560 -0.025438 -0.002021 2C 1f+2 -0.008666 0.061766 -0.004571 -0.087074 -0.003478 -0.078609 2C 1f-2 -0.021158 -0.110627 0.051112 -0.074428 -0.035649 -0.025821 2C 1f+3 -0.010585 -0.018095 0.003908 -0.013693 -0.019817 0.008290 2C 1f-3 -0.022768 0.059788 -0.070799 0.058635 0.008265 0.030829 3C 1s -0.020669 -0.012638 -0.000195 -0.000471 -0.004868 0.003115 3C 2s -0.061825 -0.037272 -0.000026 -0.002121 -0.014355 0.009957 3C 3s -0.091939 -0.104817 -0.073931 0.214921 -0.144597 -0.089137 3C 4s 2.211212 1.638269 0.430713 -1.033923 1.035799 0.253963 3C 5s 0.240007 0.621568 -0.063029 -1.044790 -0.679792 0.306027 3C 1pz 0.028009 0.006371 -0.010306 0.072352 0.047151 -0.088088 3C 1px 0.010099 -0.022726 -0.011291 -0.002789 -0.028007 -0.017411 3C 1py 0.027911 0.024505 0.014929 -0.064817 0.053466 -0.011794 3C 2pz 0.142719 0.255980 0.112546 -0.735654 -0.299188 0.649118 3C 2px 0.133422 0.303182 0.149307 -0.046588 0.132900 0.214067 3C 2py -0.566718 -0.426159 -0.236816 0.527155 -0.561082 -0.025490 3C 3pz -0.036032 0.202518 0.233004 -0.249172 -0.366419 0.462143 3C 3px 0.292117 -0.177892 -0.609880 -0.270774 -0.134950 0.176662 3C 3py -0.388003 -0.405327 -0.092039 0.219688 -0.184144 0.149348 3C 1dz2 0.214543 0.112445 0.102015 -0.012673 0.370195 -0.403518 3C 1dxz 0.152985 0.001012 -0.022283 0.046009 0.318649 -0.345108 3C 1dyz 0.046716 0.156442 0.117317 0.028011 0.006128 0.007285 3C 1dx2y2 0.045283 0.095019 0.097148 -0.025675 0.073807 -0.020519 3C 1dxy 0.223819 -0.161976 -0.349374 -0.089113 -0.037064 0.038362 3C 2dz2 -0.318739 -0.164843 -0.084825 -0.023771 -0.530164 0.534029 3C 2dxz -0.124155 0.074749 0.061863 -0.304018 -0.423400 0.519311 3C 2dyz -0.300004 -0.267397 -0.154729 0.159017 -0.145505 -0.084708 3C 2dx2y2 -0.070025 -0.116745 -0.155536 0.259033 -0.023056 -0.100623 3C 2dxy -0.290275 -0.052200 0.245013 0.074783 -0.141581 -0.066812 3C 1f0 -0.053061 -0.037904 -0.030566 0.014407 -0.057444 0.010337 3C 1f+1 -0.038784 0.015789 0.005090 0.027672 -0.057844 0.032327 3C 1f-1 0.118707 -0.006405 -0.031142 -0.133760 0.120161 -0.092663 3C 1f+2 -0.070612 -0.047449 -0.026728 -0.014476 -0.065797 0.019019 3C 1f-2 -0.109603 0.004117 0.119147 0.013543 0.046161 -0.050630 3C 1f+3 0.089470 0.090507 0.049658 -0.048336 0.033045 -0.010772 3C 1f-3 -0.066458 -0.084536 -0.089956 0.090629 -0.072669 0.036973 4C 1s -0.004031 -0.000946 0.001007 -0.003436 0.000532 -0.002670 4C 2s -0.012873 -0.002941 0.002591 -0.009598 0.002717 -0.006847 4C 3s -0.344939 -0.101678 -0.056845 -0.690731 -0.251639 -0.124207 4C 4s 1.789854 0.571973 0.179076 3.160234 1.305739 0.505064 4C 5s 1.093194 0.122590 0.270042 1.180180 1.021774 -0.228239 4C 1pz 0.089521 0.002316 0.053580 0.002937 0.093590 -0.047616 4C 1px -0.019899 0.049482 -0.020366 0.002281 0.023207 -0.020780 4C 1py 0.058162 0.034850 0.014784 0.019191 0.017446 -0.010508 4C 2pz -0.650525 -0.188481 -0.501111 0.406962 -1.299662 0.791433 4C 2px 0.082833 0.252824 -0.413559 0.142815 0.182369 0.254777 4C 2py -0.520293 -0.098804 -0.442911 0.038780 -0.606913 0.298840 4C 3pz -0.110518 -0.246352 -0.585564 1.054952 -0.823594 0.641031 4C 3px -0.260676 1.046036 -0.796108 0.143550 -0.085930 0.277905 4C 3py -0.264362 0.237921 -0.704787 0.362321 -0.121393 -0.176628 4C 1dz2 -0.015592 0.039497 -0.065675 0.126976 -0.013648 0.140231 4C 1dxz 0.038891 -0.016345 -0.033341 0.187088 -0.021497 0.105584 4C 1dyz -0.072051 -0.100473 0.046605 -0.207430 -0.079328 -0.096914 4C 1dx2y2 -0.050367 -0.087375 0.033471 -0.129294 -0.006784 0.008883 4C 1dxy -0.136590 0.114223 -0.047689 -0.151223 -0.074078 -0.030684 4C 2dz2 0.088707 -0.006992 0.285552 -0.332327 0.159986 -0.429530 4C 2dxz 0.064429 0.107596 0.038756 -0.573733 0.423715 -0.332691 4C 2dyz 0.573568 0.257191 0.076847 0.744089 0.364393 0.246522 4C 2dx2y2 0.082502 0.016984 -0.143729 0.436516 -0.170698 0.066582 4C 2dxy 0.375577 0.041698 -0.060241 0.582732 0.375183 0.178584 4C 1f0 -0.066154 -0.047849 0.014544 -0.027506 -0.063500 0.036416 4C 1f+1 -0.101097 0.007172 -0.021735 -0.183359 -0.106719 -0.021012 4C 1f-1 -0.246455 -0.043141 -0.155323 -0.059194 -0.066492 0.013314 4C 1f+2 0.093705 0.115849 -0.049607 0.170739 -0.057560 0.089018 4C 1f-2 -0.053356 0.023423 -0.037043 -0.017068 0.004558 0.015455 4C 1f+3 -0.109393 0.114905 -0.108917 0.010572 -0.042956 0.021982 4C 1f-3 -0.051133 0.081672 0.013229 -0.198480 0.072258 -0.092670 5C 1s 0.003944 0.000194 0.001373 -0.000232 0.003274 -0.002871 5C 2s 0.012801 0.000607 0.003634 0.000071 0.008804 -0.007438 5C 3s 0.346409 0.186655 0.089681 -0.153504 0.641040 -0.125632 5C 4s -1.822240 -0.859588 -0.531290 0.655590 -2.900680 0.508937 5C 5s -1.044687 -0.522353 -0.148917 0.860160 -1.178793 -0.289376 5C 1pz -0.042106 -0.041526 -0.030361 -0.010010 -0.015512 -0.001521 5C 1px -0.072562 -0.006206 0.045965 0.010685 -0.006504 -0.005150 5C 1py 0.063692 0.056540 0.035942 -0.058648 -0.005975 0.042265 5C 2pz 0.461592 0.264857 0.062065 -0.505313 -0.102532 0.211979 5C 2px 0.212254 0.798361 0.260250 0.123865 0.129399 0.136753 5C 2py -0.507372 -0.529073 -0.113539 0.815707 0.507371 -0.755540 5C 3pz 0.293134 0.131275 -0.472617 -0.249082 -0.319018 -0.268252 5C 3px -0.393460 0.870168 0.991545 0.183971 -0.115025 -0.111800 5C 3py -0.188028 -0.361362 0.226462 0.847721 1.046100 -0.563402 5C 1dz2 -0.042789 -0.044949 -0.081178 -0.016367 -0.064877 -0.076111 5C 1dxz -0.100504 0.011786 0.124124 0.046545 -0.045519 -0.002422 5C 1dyz -0.121997 -0.040320 -0.053958 0.060266 -0.245115 0.107045 5C 1dx2y2 0.022423 -0.035382 0.075270 -0.022884 0.228842 -0.151275 5C 1dxy -0.016779 0.027432 0.047743 0.064223 0.042001 -0.010137 5C 2dz2 0.171185 -0.021742 0.056713 -0.161975 0.188609 0.161509 5C 2dxz 0.055717 0.047500 -0.093297 0.228434 0.311769 -0.072477 5C 2dyz 0.611383 0.430306 0.217374 -0.092649 0.934434 -0.351330 5C 2dx2y2 0.013557 0.436007 -0.003794 0.090631 -0.597180 0.465398 5C 2dxy 0.149632 -0.147530 -0.005665 -0.330304 -0.186743 0.098234 5C 1f0 -0.082370 -0.137060 -0.083809 0.035027 0.104465 -0.047702 5C 1f+1 -0.061874 -0.033487 0.090829 0.073538 0.119051 -0.079899 5C 1f-1 -0.010346 -0.011710 0.019510 -0.065035 -0.061737 0.069326 5C 1f+2 -0.170416 -0.043514 0.097779 -0.006180 -0.040959 0.004653 5C 1f-2 -0.194579 -0.051399 0.045363 -0.002711 -0.142975 0.063226 5C 1f+3 0.104705 0.111565 0.101036 -0.051908 0.154606 -0.046963 5C 1f-3 -0.122585 -0.006356 0.009397 0.094232 -0.134150 0.004000 6C 1s 0.003905 0.000727 0.000571 0.000636 -0.003557 -0.002984 6C 2s 0.012750 0.002009 0.001758 0.001017 -0.009744 -0.007820 6C 3s 0.326952 0.296270 -0.072134 0.163710 -0.597682 -0.123462 6C 4s -1.729889 -1.365829 0.193934 -0.755659 2.722993 0.499841 6C 5s -1.017347 -0.723025 0.386319 -0.807333 1.056235 -0.295883 6C 1pz 0.043094 0.043723 0.027653 0.002804 -0.014553 0.002394 6C 1px 0.070788 0.004158 -0.047262 -0.007617 0.004026 0.005562 6C 1py -0.063707 -0.056338 -0.008757 -0.069220 -0.012079 -0.045602 6C 2pz -0.463699 -0.245915 0.136164 -0.501803 -0.166377 -0.229285 6C 2px -0.211244 -0.808367 -0.261164 0.000974 0.024791 -0.184130 6C 2py 0.510752 0.445129 -0.148562 0.826631 0.628932 0.798914 6C 3pz -0.340710 -0.052282 0.481919 -0.061887 -0.408804 0.256311 6C 3px 0.444124 -0.844052 -0.948240 -0.221280 -0.090176 0.087423 6C 3py 0.234914 0.177621 -0.406732 0.722736 1.142532 0.595331 6C 1dz2 -0.037666 -0.057458 -0.071934 -0.015044 0.069521 -0.076311 6C 1dxz -0.105743 0.010206 0.133675 0.007264 0.026262 -0.001490 6C 1dyz -0.117327 -0.082445 0.013209 -0.071666 0.239261 0.107534 6C 1dx2y2 0.014969 0.005328 0.019102 0.042889 -0.244401 -0.154430 6C 1dxy -0.016789 0.035009 0.062565 -0.041182 -0.049014 -0.011880 6C 2dz2 0.156746 0.012961 -0.031232 0.163432 -0.190111 0.149732 6C 2dxz 0.058273 0.092777 -0.032981 -0.254416 -0.295600 -0.065252 6C 2dyz 0.594720 0.585833 0.015758 0.152488 -0.872233 -0.341466 6C 2dx2y2 0.034819 0.331946 0.125410 -0.062476 0.666095 0.496812 6C 2dxy 0.141062 -0.173127 -0.115640 0.310925 0.181489 0.095163 6C 1f0 0.085380 0.116134 0.074290 0.070037 0.113799 0.048487 6C 1f+1 0.067541 0.009445 -0.094035 0.034483 0.140512 0.086879 6C 1f-1 0.013451 0.020215 -0.002531 -0.069022 -0.059901 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-0.024260 0.029597 32O 2dxz 0.022746 -0.048279 0.007695 -0.053400 -0.024397 0.015290 32O 2dyz -0.011875 0.017372 -0.016700 -0.031625 0.017037 0.011276 32O 2dx2y2 0.006082 -0.009525 -0.009099 -0.022100 0.008977 0.013779 32O 2dxy -0.011854 -0.004422 0.037726 0.030486 0.006896 -0.048035 32O 1f0 0.001340 -0.003555 0.004796 -0.003540 -0.007158 -0.000108 32O 1f+1 0.000750 -0.000719 -0.003164 -0.000265 0.004291 0.000152 32O 1f-1 0.002460 -0.005838 0.004927 -0.003633 -0.003578 0.001499 32O 1f+2 -0.000172 0.002749 -0.002088 0.002941 0.003609 0.001805 32O 1f-2 -0.001373 0.001373 0.001906 0.002050 -0.006469 0.001662 32O 1f+3 0.000632 -0.000793 -0.001150 -0.003160 -0.001999 0.003254 32O 1f-3 0.000690 -0.000253 0.000994 -0.002684 -0.003109 -0.000200 33O 1s 0.001675 -0.024545 0.011104 0.004193 0.006209 0.000439 33O 2s 0.006472 -0.085055 0.038727 0.013002 0.020405 0.001899 33O 3s -0.036012 0.648404 -0.271029 -0.165545 -0.114555 0.009075 33O 4s 0.090071 -1.321291 0.452819 0.763950 -0.042721 -0.153418 33O 5s -0.606359 2.183111 -1.569654 0.838998 -0.543996 -0.535409 33O 1pz 0.065572 -0.062553 0.014145 -0.066805 -0.045114 0.027609 33O 1px -0.090729 0.115333 -0.172832 0.117249 -0.104113 -0.083856 33O 1py -0.053419 0.087269 -0.010402 -0.016839 -0.006509 -0.064067 33O 2pz -0.168201 0.113958 -0.120492 0.439046 -0.070877 -0.181090 33O 2px 0.195892 -0.196249 0.419974 -0.504907 0.303791 0.253943 33O 2py 0.081378 -0.174905 -0.019001 0.081517 0.021517 0.105529 33O 3pz 0.003669 -0.145479 -0.064435 0.248010 0.140036 0.184099 33O 3px 0.032665 -0.218948 0.232012 -0.326849 0.107580 0.063429 33O 3py -0.115221 -0.076126 0.023146 0.067016 0.194224 -0.049937 33O 1dz2 0.004741 0.003487 0.002818 0.001940 0.000958 0.001519 33O 1dxz 0.001463 0.002546 0.004101 -0.010982 -0.005799 0.005601 33O 1dyz -0.000118 0.003457 -0.000117 0.007651 0.004443 -0.001453 33O 1dx2y2 -0.009154 0.003117 -0.000290 0.005380 -0.005207 -0.000975 33O 1dxy -0.001909 -0.007266 -0.003405 0.003621 -0.002833 -0.002170 33O 2dz2 0.052754 0.022054 0.029006 -0.088630 -0.037183 0.059752 33O 2dxz 0.047240 -0.061165 0.067685 -0.051624 -0.007654 0.033553 33O 2dyz 0.004218 -0.035516 0.031817 0.004848 0.057250 -0.006999 33O 2dx2y2 -0.041497 0.050795 -0.067578 0.084158 -0.055556 -0.023979 33O 2dxy -0.017570 0.035154 -0.029932 0.074913 -0.035218 -0.038677 33O 1f0 -0.007393 -0.005852 -0.006461 0.006045 0.001364 -0.007063 33O 1f+1 -0.002487 0.017441 -0.001998 -0.038002 0.008157 0.020651 33O 1f-1 -0.011355 0.016967 -0.016555 0.008370 0.001365 -0.003647 33O 1f+2 0.002518 -0.010734 0.002449 0.011022 -0.008465 0.001825 33O 1f-2 0.013829 -0.013486 0.008352 -0.003695 -0.002171 0.000737 33O 1f+3 -0.008469 -0.002024 -0.005175 0.001601 0.009434 0.001159 33O 1f-3 0.002587 -0.006523 -0.004203 -0.008092 -0.007009 0.001104 34O 1s -0.007370 0.019842 0.020433 0.009391 -0.001613 -0.000376 34O 2s -0.025982 0.068412 0.070968 0.032995 -0.003722 -0.001106 34O 3s 0.176808 -0.510970 -0.536925 -0.274289 0.088387 0.039539 34O 4s -0.331288 0.921722 1.096748 0.719945 -0.579282 -0.258560 34O 5s 1.230303 -1.722109 -1.984382 -0.663535 -0.998425 -0.529116 34O 1pz 0.059638 -0.023132 -0.137008 0.050554 0.032572 -0.083162 34O 1px -0.154402 0.107181 0.125068 0.027914 0.162223 0.080477 34O 1py -0.029451 0.048910 -0.025388 0.073053 0.007969 0.023932 34O 2pz -0.089381 0.045041 0.256897 -0.099889 -0.050770 0.167758 34O 2px 0.370545 -0.240013 -0.236400 0.060789 -0.679029 -0.334308 34O 2py 0.034630 -0.107624 0.050710 -0.122645 0.132450 0.038940 34O 3pz 0.030543 0.177569 -0.027284 0.141465 0.074477 -0.069292 34O 3px 0.156786 -0.180280 -0.192009 0.138439 -0.271188 0.051684 34O 3py 0.006349 -0.119457 -0.183270 -0.253950 0.039001 -0.207985 34O 1dz2 -0.000158 -0.002221 0.005268 0.004304 0.007027 0.001688 34O 1dxz -0.004940 -0.000364 -0.005364 -0.000844 0.002174 0.002300 34O 1dyz -0.001873 -0.000934 0.000604 -0.002260 0.007440 0.001650 34O 1dx2y2 0.007844 -0.000942 -0.000765 0.003282 -0.009979 -0.004862 34O 1dxy 0.004706 0.004942 -0.000811 -0.001836 0.006860 0.000838 34O 2dz2 -0.009904 0.042379 0.023500 0.055328 0.020335 -0.006682 34O 2dxz -0.046382 0.066155 0.053019 0.013262 0.088296 0.049742 34O 2dyz 0.002659 -0.037575 -0.004353 -0.011785 0.047485 0.024553 34O 2dx2y2 0.108183 -0.042469 -0.073822 0.013190 -0.085550 -0.052420 34O 2dxy 0.039402 0.013936 0.011798 -0.016936 -0.047750 -0.026464 34O 1f0 -0.004503 0.005560 0.017108 0.002555 0.004079 0.002503 34O 1f+1 -0.010645 -0.008541 0.001685 -0.009966 0.019330 0.007364 34O 1f-1 0.000788 0.001016 0.003992 -0.005715 -0.008818 -0.002503 34O 1f+2 0.003084 0.003181 -0.007456 -0.002326 0.004659 -0.000469 34O 1f-2 -0.017289 0.006831 0.021873 0.002048 -0.006611 -0.001214 34O 1f+3 0.008508 0.000442 -0.003412 -0.003586 -0.005575 -0.007345 34O 1f-3 -0.003136 0.005374 0.013909 -0.006574 -0.036120 -0.019611 35O 1s -0.015969 0.024698 -0.020182 -0.003939 0.009671 -0.000249 35O 2s -0.055903 0.086394 -0.070360 -0.014782 0.032924 -0.001194 35O 3s 0.478759 -0.653386 0.563182 0.029044 -0.258194 0.043909 35O 4s -1.232928 1.339318 -1.287433 0.442386 0.607037 -0.264679 35O 5s 0.375149 -2.348186 1.454961 2.028591 -0.431035 -0.735739 35O 1pz -0.065661 -0.039534 0.026781 0.099970 -0.045371 -0.056985 35O 1px 0.027434 0.246076 -0.066269 -0.245801 -0.012023 0.109170 35O 1py 0.020418 -0.015088 -0.053539 -0.023449 0.020008 -0.074005 35O 2pz 0.103057 0.086947 -0.092816 -0.072094 0.057955 0.047789 35O 2px -0.316820 -0.457424 -0.020326 0.908149 0.103487 -0.400927 35O 2py -0.174466 0.037238 0.050142 0.248240 -0.005584 0.067207 35O 3pz -0.134163 0.297303 -0.207301 0.055172 0.275858 0.188922 35O 3px -0.008830 -0.095439 0.208507 0.364394 0.150049 0.001658 35O 3py -0.060893 0.016171 -0.108458 0.203814 0.088171 -0.094529 35O 1dz2 0.007064 0.000891 -0.002403 -0.005584 -0.003734 0.004015 35O 1dxz 0.005903 0.003897 0.003371 -0.002208 -0.002137 0.000993 35O 1dyz 0.000950 0.001690 0.001486 0.007354 0.004454 0.000127 35O 1dx2y2 -0.006215 -0.002987 -0.001348 0.010684 0.000814 -0.004184 35O 1dxy 0.004065 -0.007234 -0.001364 0.005807 0.001366 0.000578 35O 2dz2 0.049081 0.069477 -0.013165 -0.063022 -0.030491 0.045216 35O 2dxz 0.058232 0.072815 0.006729 -0.097473 0.012464 0.059542 35O 2dyz 0.027155 0.013138 -0.011070 -0.001553 0.049015 0.004775 35O 2dx2y2 0.006175 -0.104155 0.057655 0.163133 -0.051624 -0.070122 35O 2dxy -0.009674 -0.014895 0.013985 -0.001980 -0.003360 0.015814 35O 1f0 0.004612 -0.006493 0.006077 -0.016106 0.005922 0.013464 35O 1f+1 -0.002398 -0.010851 0.003731 -0.007251 0.001665 -0.001239 35O 1f-1 0.003046 -0.006220 0.004216 0.012373 0.004158 -0.003933 35O 1f+2 -0.002219 0.017349 -0.006991 0.009491 -0.004472 -0.008735 35O 1f-2 -0.003669 -0.003593 -0.000810 0.022368 -0.014191 -0.012484 35O 1f+3 0.016593 -0.018222 0.008192 -0.000571 -0.012950 0.001927 35O 1f-3 0.016941 0.004175 0.011975 -0.019909 -0.007792 0.006498 486 487 488 489 490 491 3.21524 3.21806 3.23651 3.24385 3.24912 3.25738 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.001207 0.002547 0.009810 -0.001262 0.000105 0.000613 0Cu 2s -0.000689 0.000458 0.000896 -0.003999 -0.000113 -0.000569 0Cu 3s 0.015405 0.035623 0.135909 -0.024156 0.001242 0.007410 0Cu 4s -0.004198 -0.038941 -0.126912 0.050078 -0.000270 -0.003306 0Cu 5s -0.095201 0.004455 -0.166203 0.492378 0.007585 0.211207 0Cu 6s -0.081711 0.028016 -0.034843 -0.346228 0.015568 -0.101433 0Cu 1pz 0.009864 -0.014243 -0.008877 -0.016857 -0.002488 -0.013620 0Cu 1px 0.008487 -0.009642 0.027090 0.043492 0.003183 0.012954 0Cu 1py 0.011794 0.013577 -0.008141 -0.007345 -0.003081 0.001622 0Cu 2pz -0.039561 0.057439 0.035601 0.065688 0.006922 0.053969 0Cu 2px -0.034065 0.038790 -0.109073 -0.172633 -0.013851 -0.051986 0Cu 2py -0.047589 -0.054341 0.032804 0.027561 0.013461 -0.004889 0Cu 3pz 0.076432 -0.110266 -0.067176 -0.108783 0.020766 -0.097226 0Cu 3px 0.064816 -0.075072 0.207744 0.315544 0.039167 0.101506 0Cu 3py 0.091046 0.103660 -0.062229 -0.033833 -0.037695 -0.010038 0Cu 1dz2 0.018884 -0.047937 0.021672 0.011524 0.033253 -0.039361 0Cu 1dxz -0.026914 0.095098 0.027139 -0.001039 -0.004547 0.006357 0Cu 1dyz 0.029085 0.020745 -0.003403 -0.001146 -0.015228 -0.036192 0Cu 1dx2y2 0.025290 0.028036 -0.055090 -0.025554 -0.001562 -0.016962 0Cu 1dxy -0.098527 -0.020191 0.011545 -0.021195 0.037445 0.001899 0Cu 2dz2 -0.021424 0.056945 -0.019769 -0.012230 -0.039112 0.046361 0Cu 2dxz 0.035110 -0.113626 -0.025196 0.005338 0.001667 -0.007223 0Cu 2dyz -0.034884 -0.031350 0.007047 -0.000189 0.021138 0.031967 0Cu 2dx2y2 -0.034411 -0.037932 0.055874 0.027434 0.001618 0.020015 0Cu 2dxy 0.117375 0.020651 -0.022289 0.022412 -0.046411 -0.005019 0Cu 3dz2 -0.024326 0.001979 -0.079460 0.041451 -0.036196 0.065282 0Cu 3dxz -0.014480 -0.017692 -0.102157 0.043944 0.045743 0.003439 0Cu 3dyz 0.001733 0.023681 -0.030358 0.047524 -0.034803 0.174827 0Cu 3dx2y2 0.046852 0.022998 0.147908 -0.064558 0.002294 0.008618 0Cu 3dxy 0.027180 0.036542 0.075357 0.003689 -0.026658 0.028067 0Cu 4pz -0.270885 0.131871 0.159411 0.169108 -0.583388 0.206717 0Cu 4px -0.180501 0.164903 -0.397260 -0.667364 -0.301578 -0.334706 0Cu 4py -0.093293 -0.347567 0.048198 -0.140358 0.260911 0.359715 0Cu 4dz2 -0.095973 0.111282 -0.517386 0.302169 -0.122059 0.320714 0Cu 4dxz -0.177513 -0.277663 -0.754453 0.541834 0.033835 0.117519 0Cu 4dyz -0.127705 0.119609 -0.111427 0.062403 -0.522286 0.498989 0Cu 4dx2y2 0.241955 0.051990 1.222542 -0.631782 -0.107625 -0.179476 0Cu 4dxy 0.270637 0.033904 0.358465 -0.158943 -0.280883 0.157399 0Cu 1f0 0.001305 0.002071 0.001976 0.001179 -0.002979 -0.004053 0Cu 1f+1 -0.001130 0.001042 -0.002280 0.002720 0.004375 0.002157 0Cu 1f-1 0.001752 -0.001929 -0.001277 0.005906 0.004243 -0.005737 0Cu 1f+2 0.000112 0.002305 -0.003793 -0.003225 -0.011104 -0.002670 0Cu 1f-2 0.000759 0.000117 -0.002613 0.005603 -0.005821 -0.001060 0Cu 1f+3 -0.001128 -0.000510 -0.004041 -0.001744 0.007593 0.003040 0Cu 1f-3 -0.001737 -0.000656 -0.002315 0.004698 -0.001138 -0.004668 1Cu 1s -0.001233 -0.002355 -0.009364 -0.002150 0.000419 -0.000078 1Cu 2s 0.000681 -0.000220 -0.000282 -0.004288 -0.000107 -0.000581 1Cu 3s -0.015779 -0.032603 -0.128787 -0.036784 0.005565 -0.002073 1Cu 4s 0.004823 0.033888 0.114713 0.065550 -0.003906 0.004969 1Cu 5s 0.070465 0.004599 0.134356 0.485307 0.005907 0.216322 1Cu 6s 0.093211 -0.026894 0.058603 -0.330126 0.020517 -0.105366 1Cu 1pz 0.010378 -0.016622 -0.010815 0.015936 0.001343 0.013696 1Cu 1px 0.008711 -0.009530 0.030257 -0.042983 -0.004020 -0.011856 1Cu 1py 0.013833 0.013176 -0.009477 0.006224 0.002939 -0.001630 1Cu 2pz -0.041425 0.066664 0.043252 -0.061914 -0.002327 -0.054192 1Cu 2px -0.034946 0.038272 -0.121667 0.170492 0.017210 0.047531 1Cu 2py -0.055525 -0.052733 0.037954 -0.022993 -0.012870 0.004899 1Cu 3pz 0.078091 -0.124955 -0.081203 0.101393 -0.028723 0.097228 1Cu 3px 0.066594 -0.073536 0.231364 -0.310475 -0.045121 -0.092961 1Cu 3py 0.103917 0.100903 -0.070499 0.025506 0.036453 0.009819 1Cu 1dz2 -0.017424 0.047410 -0.016489 0.011109 0.034958 -0.040016 1Cu 1dxz 0.026855 -0.094833 -0.024230 -0.008283 -0.007155 0.006434 1Cu 1dyz -0.029620 -0.020701 0.004938 -0.000937 -0.015577 -0.033609 1Cu 1dx2y2 -0.026460 -0.028211 0.053756 -0.019361 -0.003857 -0.014378 1Cu 1dxy 0.098425 0.019885 -0.010402 -0.022231 0.037074 0.003525 1Cu 2dz2 0.019381 -0.055530 0.013504 -0.012207 -0.040431 0.044921 1Cu 2dxz -0.034616 0.111804 0.020748 0.013889 0.005619 -0.007542 1Cu 2dyz 0.035034 0.031487 -0.007244 -0.000691 0.023126 0.025066 1Cu 2dx2y2 0.035495 0.038065 -0.052974 0.020218 0.004431 0.017175 1Cu 2dxy -0.116011 -0.019717 0.021375 0.024706 -0.044736 -0.007886 1Cu 3dz2 0.023758 -0.002970 0.072651 0.043398 -0.038173 0.075694 1Cu 3dxz 0.013461 0.020343 0.103762 0.044741 0.037999 0.010248 1Cu 3dyz -0.000852 -0.023936 0.014130 0.045574 -0.037386 0.184871 1Cu 3dx2y2 -0.044985 -0.023051 -0.149270 -0.067017 0.006098 -0.000850 1Cu 3dxy -0.028391 -0.038149 -0.079524 -0.004549 -0.027893 0.027397 1Cu 4pz -0.253762 0.141250 0.212688 -0.167108 0.577657 -0.209093 1Cu 4px -0.194780 0.159129 -0.466205 0.646959 0.305533 0.317152 1Cu 4py -0.097658 -0.353590 0.067155 0.132684 -0.260899 -0.352622 1Cu 4dz2 0.079637 -0.110214 0.462503 0.284687 -0.153499 0.369548 1Cu 4dxz 0.159149 0.280716 0.706462 0.558956 0.008224 0.184357 1Cu 4dyz 0.116849 -0.100064 0.048822 0.045891 -0.504051 0.507140 1Cu 4dx2y2 -0.214428 -0.044521 -1.160276 -0.623180 -0.043510 -0.268669 1Cu 4dxy -0.278523 -0.025797 -0.372993 -0.154615 -0.263205 0.122696 1Cu 1f0 0.001145 0.002100 0.001836 -0.000955 0.002764 0.003961 1Cu 1f+1 -0.001276 0.001328 -0.001972 -0.002702 -0.004233 -0.002246 1Cu 1f-1 0.001274 -0.001463 -0.001236 -0.005765 -0.004070 0.005524 1Cu 1f+2 0.000497 0.001826 -0.003749 0.003094 0.010753 0.002444 1Cu 1f-2 0.000509 0.000201 -0.002038 -0.005506 0.005741 0.000866 1Cu 1f+3 -0.001002 -0.000374 -0.004036 0.001577 -0.007215 -0.003157 1Cu 1f-3 -0.001962 -0.000444 -0.002119 -0.004756 0.001034 0.004503 2C 1s -0.023208 0.020522 0.003100 -0.008865 -0.002456 0.003821 2C 2s -0.069322 0.060422 0.009549 -0.026782 -0.006748 0.010339 2C 3s -0.218669 0.320974 0.006258 -0.170992 -0.175901 0.298420 2C 4s 3.520873 -3.921106 -0.327776 1.611628 1.324606 -2.495969 2C 5s 0.254177 -0.839118 0.182609 1.018322 1.326673 -2.701480 2C 1pz -0.029157 0.046473 -0.060167 -0.018505 -0.014149 0.060144 2C 1px 0.014054 0.046589 0.163970 -0.110436 -0.110747 0.039178 2C 1py 0.017095 0.019896 0.030688 -0.040551 -0.036453 0.024198 2C 2pz 1.319560 -1.493988 0.205201 0.354587 0.292642 -1.130249 2C 2px 0.154825 -0.444952 -0.972648 0.938974 0.909112 -0.325812 2C 2py 0.746866 -1.357998 -0.206510 0.552837 0.721222 -1.047719 2C 3pz 0.550170 -0.601489 0.140865 0.432026 0.410684 -0.803347 2C 3px 0.046003 -0.183624 -0.458552 0.227908 0.077675 -0.101727 2C 3py 0.139723 -0.292035 -0.079387 0.211200 0.265174 -0.546520 2C 1dz2 -0.100282 0.100928 -0.121632 -0.050269 -0.013635 -0.019978 2C 1dxz 0.038955 0.031126 0.191305 -0.072789 -0.006498 -0.060548 2C 1dyz -0.162586 0.186077 0.121095 -0.116436 -0.072645 0.107348 2C 1dx2y2 0.081743 0.030068 0.176925 -0.103724 -0.052625 -0.072106 2C 1dxy -0.061622 0.047036 -0.115424 0.016910 0.022464 -0.001772 2C 2dz2 0.489705 -0.477461 0.394408 -0.049739 -0.082402 -0.279600 2C 2dxz 0.000972 -0.369193 -0.663821 0.441988 0.503713 -0.275922 2C 2dyz 0.674405 -0.822032 -0.244755 0.463162 0.317658 -0.445209 2C 2dx2y2 -0.128272 0.201617 -0.333404 0.222460 0.034542 0.282817 2C 2dxy 0.197376 -0.135449 -0.065055 0.113273 0.082950 -0.020446 2C 1f0 0.019172 -0.104237 0.045987 0.020361 0.004339 -0.016927 2C 1f+1 0.064428 -0.197481 -0.076541 0.100721 0.136063 -0.118664 2C 1f-1 0.250574 -0.208364 0.012326 0.053150 -0.008839 -0.045750 2C 1f+2 -0.180590 0.155056 0.045436 -0.124971 -0.118265 0.142889 2C 1f-2 0.017579 -0.042048 -0.110582 0.075796 0.050258 -0.005544 2C 1f+3 0.064092 -0.041142 0.012004 -0.104023 -0.121811 0.011933 2C 1f-3 0.049696 -0.027516 0.094330 -0.151596 -0.141681 -0.029687 3C 1s 0.019219 0.023182 -0.008271 -0.011017 0.003961 -0.005215 3C 2s 0.056346 0.069247 -0.024949 -0.032607 0.011291 -0.014225 3C 3s 0.332161 0.244318 -0.003873 -0.319383 0.114388 -0.497286 3C 4s -3.863300 -3.618790 0.902767 2.893629 -1.158575 3.729567 3C 5s -0.918272 -0.249784 -0.050748 1.936455 -1.290595 3.250342 3C 1pz 0.011011 -0.013037 -0.033836 -0.054721 0.043794 -0.022694 3C 1px 0.043701 0.015874 0.161426 0.059265 -0.114865 -0.109667 3C 1py -0.056275 -0.030853 0.013147 0.095211 -0.045656 0.112140 3C 2pz -1.192473 -0.644320 0.418445 1.092272 -0.776503 1.124443 3C 2px -0.902068 -0.584793 -0.796790 -0.080798 0.823744 1.495285 3C 2py 1.474088 1.318069 -0.438262 -1.362795 0.563079 -1.720952 3C 3pz -0.242165 -0.105630 0.141487 0.369375 -0.250931 0.588509 3C 3px -0.343587 -0.177185 -0.453165 0.170872 -0.155026 0.427936 3C 3py 0.580389 0.534874 -0.215422 -0.788897 0.387817 -1.017737 3C 1dz2 -0.014134 -0.014323 0.150914 0.105697 -0.057944 -0.053768 3C 1dxz 0.009067 0.027643 -0.111420 -0.038536 0.063225 -0.002502 3C 1dyz -0.128265 -0.160003 0.124498 0.120487 -0.049767 0.118108 3C 1dx2y2 -0.048209 -0.055782 0.026171 0.031114 0.027076 0.008415 3C 1dxy -0.194557 -0.130684 -0.250988 0.024084 0.010400 0.116948 3C 2dz2 0.075856 0.209325 -0.165400 -0.156107 0.028542 0.005190 3C 2dxz -0.323690 -0.096227 0.059917 0.187957 -0.155502 0.303637 3C 2dyz 0.608765 0.651473 -0.414165 -0.669456 0.324616 -0.480476 3C 2dx2y2 0.491665 0.308538 -0.311089 -0.489069 0.338039 -0.491761 3C 2dxy 0.640813 0.474882 0.671848 0.035541 -0.450179 -0.828612 3C 1f0 0.074375 0.131550 -0.101246 -0.157384 0.196341 0.101550 3C 1f+1 0.002544 0.005433 0.047101 0.078403 -0.151507 -0.045295 3C 1f-1 -0.015928 0.088494 -0.064151 -0.021964 0.041148 0.006834 3C 1f+2 0.082706 0.138940 -0.065332 -0.031571 -0.088989 -0.110338 3C 1f-2 0.205897 0.195337 0.044422 -0.024033 -0.113236 -0.247317 3C 1f+3 -0.186939 -0.143824 0.010324 0.118781 -0.060571 0.116973 3C 1f-3 0.163150 0.077931 -0.109849 -0.159796 0.136472 -0.103758 4C 1s 0.004615 -0.001310 -0.001696 0.001912 -0.003837 0.010490 4C 2s 0.014559 -0.004180 -0.005196 0.006107 -0.011955 0.032596 4C 3s 0.351283 -0.189927 -0.079791 0.212527 0.086497 -0.155306 4C 4s -2.260819 1.323306 0.435474 -0.798683 -0.323396 0.717867 4C 5s -1.223377 0.634670 0.417238 -1.236623 0.661256 -1.278049 4C 1pz -0.113959 0.160156 0.003169 -0.023113 -0.021329 0.047394 4C 1px -0.006599 0.036307 -0.003545 -0.061367 -0.056385 0.023605 4C 1py -0.108868 0.086191 0.010626 -0.037734 -0.029927 0.035895 4C 2pz 1.624692 -2.284382 0.460076 0.320176 0.344240 -1.469603 4C 2px 0.059863 -0.762372 -1.444079 1.455086 1.641756 -0.717422 4C 2py 1.050208 -1.610222 -0.338408 0.812010 0.857654 -1.089003 4C 3pz 0.225649 -0.909470 0.000219 0.469629 1.630811 -3.443906 4C 3px 0.236581 -0.116191 0.837442 0.025703 0.379462 -0.685690 4C 3py 0.411186 -0.690551 0.356379 0.394474 1.131221 -2.286520 4C 1dz2 0.132199 -0.193205 -0.113402 0.139343 0.162803 -0.110862 4C 1dxz 0.086973 -0.060861 0.214648 -0.130150 -0.137522 -0.089692 4C 1dyz 0.128605 -0.118321 -0.057494 0.057296 0.006372 -0.032517 4C 1dx2y2 0.018045 0.078869 -0.037449 0.040757 -0.093644 0.223669 4C 1dxy 0.076033 0.021020 0.166062 -0.044867 -0.120012 0.109048 4C 2dz2 -0.614708 1.121706 0.903963 -0.891129 -1.153310 0.996851 4C 2dxz -0.549349 0.354674 -1.539469 1.116697 1.037377 0.455819 4C 2dyz -0.884258 0.921254 0.256927 -0.453981 -0.300078 0.492406 4C 2dx2y2 0.201172 -0.649744 0.081515 -0.116581 0.376986 -1.060374 4C 2dxy -0.369541 -0.300226 -1.237322 0.908840 1.296978 -0.612688 4C 1f0 0.022055 -0.055128 -0.046269 0.109212 0.066906 0.070600 4C 1f+1 0.029941 0.033276 -0.031342 0.039100 -0.067546 0.173068 4C 1f-1 0.314158 -0.299599 0.009974 0.061441 -0.031891 -0.094594 4C 1f+2 -0.135843 0.066192 0.145582 -0.245370 -0.122066 -0.071495 4C 1f-2 0.079646 -0.088557 -0.034202 0.096952 0.102556 -0.061789 4C 1f+3 0.109643 -0.105012 0.113181 -0.072648 -0.045287 -0.043372 4C 1f-3 0.000481 0.169699 0.105821 -0.151970 -0.254424 0.229615 5C 1s -0.000467 -0.004935 0.002351 -0.001778 0.003725 -0.009921 5C 2s -0.001656 -0.015485 0.007413 -0.005463 0.011273 -0.031219 5C 3s -0.167006 -0.400976 0.074236 0.314654 -0.022214 0.290237 5C 4s 1.246743 2.457540 -0.522961 -1.383194 0.031238 -1.402362 5C 5s 0.617287 1.346091 -0.544869 -1.264099 -0.722623 0.693282 5C 1pz 0.069511 0.100070 -0.016418 -0.040964 0.039210 -0.033663 5C 1px 0.068690 0.061642 -0.020898 -0.007739 -0.059291 -0.083271 5C 1py -0.161705 -0.103011 0.024496 0.085978 -0.048271 0.089658 5C 2pz -1.280305 -0.943139 0.621497 1.252606 -1.037928 0.991326 5C 2px -1.255900 -0.805947 -1.214133 -0.380728 1.649865 2.089061 5C 2py 2.356295 1.498322 -0.549738 -1.780261 1.057178 -2.182079 5C 3pz -0.718056 -0.348417 -0.315521 0.939223 -1.001007 2.189452 5C 3px -0.148090 -0.056285 0.877174 0.665439 -0.574822 1.579185 5C 3py 1.012533 0.237314 0.316014 -1.430979 1.710105 -3.645486 5C 1dz2 -0.001754 0.100769 -0.121978 -0.087443 0.000255 0.114688 5C 1dxz -0.004494 0.009685 0.157875 0.053648 -0.093819 0.094869 5C 1dyz 0.088243 0.147604 0.033881 -0.017674 -0.101095 -0.075587 5C 1dx2y2 0.230939 0.116435 0.130439 -0.027261 -0.039521 -0.293796 5C 1dxy 0.091387 0.064690 -0.192515 -0.229016 0.259376 -0.013964 5C 2dz2 0.106321 -0.252659 0.691476 0.527474 -0.591264 -0.725631 5C 2dxz 0.367184 0.121460 -1.028722 -0.936383 1.340342 -0.231622 5C 2dyz -0.736644 -0.912593 -0.377567 0.070031 0.750191 0.920072 5C 2dx2y2 -1.384256 -0.716668 -0.735051 0.084001 0.539758 2.142169 5C 2dxy -0.428273 -0.404615 1.489206 1.448145 -1.805924 -0.102198 5C 1f0 0.246898 0.180927 -0.139079 -0.245019 0.229667 -0.126153 5C 1f+1 0.205217 0.049225 0.077367 -0.026399 -0.014052 -0.271257 5C 1f-1 0.001406 0.073676 -0.047329 -0.052950 0.080474 0.037656 5C 1f+2 0.182198 0.200139 0.006636 -0.060673 -0.056566 -0.146787 5C 1f-2 0.098058 0.199769 0.051799 0.056081 -0.258668 -0.103609 5C 1f+3 -0.035763 -0.133513 0.141320 0.161972 -0.152969 -0.182118 5C 1f-3 0.003193 0.071125 0.004390 -0.011571 -0.040065 0.128602 6C 1s 0.000543 0.004782 -0.001550 -0.001867 0.003984 -0.009975 6C 2s 0.001879 0.015082 -0.004783 -0.005752 0.012256 -0.031331 6C 3s 0.164311 0.393672 -0.122259 0.329728 -0.040455 0.271993 6C 4s -1.227530 -2.424269 0.760988 -1.421579 0.086159 -1.326657 6C 5s -0.619412 -1.311131 0.495045 -1.184969 -0.750451 0.700854 6C 1pz 0.068517 0.100486 -0.023473 0.042822 -0.035779 0.031978 6C 1px 0.066185 0.061386 -0.025294 0.005109 0.060940 0.086299 6C 1py -0.158597 -0.103261 0.040730 -0.083085 0.046717 -0.089072 6C 2pz -1.271345 -0.943780 0.810563 -1.233921 0.985125 -0.943081 6C 2px -1.185379 -0.819501 -1.153974 0.294954 -1.590377 -2.220935 6C 2py 2.315733 1.504692 -0.864107 1.764190 -1.011526 2.144927 6C 3pz -0.702687 -0.375594 -0.120277 -0.925326 1.013758 -2.206403 6C 3px -0.144373 -0.073144 0.995455 -0.630433 0.532637 -1.534252 6C 3py 0.974759 0.297047 0.008105 1.399801 -1.688512 3.671522 6C 1dz2 -0.001263 -0.098816 0.121899 -0.085569 -0.001028 0.124107 6C 1dxz 0.007656 -0.005793 -0.168223 0.045080 -0.082822 0.088363 6C 1dyz -0.084670 -0.147095 -0.031359 -0.023431 -0.099943 -0.081522 6C 1dx2y2 -0.221525 -0.119776 -0.108864 -0.035973 -0.035445 -0.305436 6C 1dxy -0.097830 -0.060783 0.215012 -0.211695 0.242857 0.003458 6C 2dz2 -0.083926 0.240451 -0.704995 0.496430 -0.566433 -0.793862 6C 2dxz -0.388889 -0.127464 1.135447 -0.847724 1.260291 -0.161529 6C 2dyz 0.705709 0.910897 0.338666 0.109014 0.733203 0.967797 6C 2dx2y2 1.329008 0.742600 0.629496 0.102913 0.541460 2.246769 6C 2dxy 0.472911 0.396388 -1.618719 1.335002 -1.699732 -0.212319 6C 1f0 0.248704 0.184090 -0.169463 0.240624 -0.217909 0.117735 6C 1f+1 0.197583 0.050236 0.059010 0.025181 0.016584 0.282620 6C 1f-1 0.005468 0.072095 -0.049227 0.053813 -0.076136 -0.043175 6C 1f+2 0.177063 0.198724 -0.004054 0.063669 0.058063 0.146794 6C 1f-2 0.090649 0.198742 0.057833 -0.047005 0.257242 0.111215 6C 1f+3 -0.042001 -0.127939 0.147074 -0.159371 0.147584 0.197473 6C 1f-3 0.003225 0.068846 0.010402 0.017829 0.038180 -0.129096 7C 1s -0.004589 0.001393 0.000927 0.002212 -0.003627 0.010609 7C 2s -0.014458 0.004461 0.002937 0.007222 -0.011205 0.032933 7C 3s -0.347396 0.182204 0.074446 0.202822 0.066632 -0.162983 7C 4s 2.248723 -1.290482 -0.402096 -0.811021 -0.282500 0.763410 7C 5s 1.229027 -0.654276 -0.321242 -1.355679 0.565985 -1.269785 7C 1pz -0.116341 0.160495 0.006782 0.031500 0.027321 -0.051068 7C 1px -0.001333 0.029377 -0.006552 0.057413 0.057307 -0.025118 7C 1py -0.107390 0.083418 0.013061 0.042512 0.031283 -0.039376 7C 2pz 1.672768 -2.291650 0.372995 -0.392632 -0.385509 1.563166 7C 2px -0.038922 -0.616815 -1.428572 -1.510417 -1.615032 0.651732 7C 2py 1.030219 -1.552589 -0.391327 -0.883263 -0.870763 1.121233 7C 3pz 0.189167 -0.853694 -0.364272 -0.548486 -1.666174 3.460492 7C 3px 0.226244 -0.108926 0.759779 -0.005672 -0.411243 0.747520 7C 3py 0.373940 -0.645145 0.118578 -0.407752 -1.149053 2.320308 7C 1dz2 -0.127209 0.184407 0.117194 0.152107 0.168444 -0.113062 7C 1dxz -0.099634 0.072806 -0.208798 -0.137616 -0.136777 -0.097171 7C 1dyz -0.126386 0.112732 0.059187 0.070124 0.008606 -0.031984 7C 1dx2y2 -0.018741 -0.079710 0.014862 0.031954 -0.103446 0.231220 7C 1dxy -0.082967 -0.005250 -0.169394 -0.052536 -0.114285 0.098967 7C 2dz2 0.563170 -1.037196 -0.973236 -1.012638 -1.199141 0.982463 7C 2dxz 0.634044 -0.468833 1.445876 1.121580 0.963283 0.547168 7C 2dyz 0.865954 -0.897555 -0.295353 -0.533182 -0.338169 0.507435 7C 2dx2y2 -0.200532 0.635925 0.030989 -0.051113 0.433569 -1.084950 7C 2dxy 0.446819 0.194285 1.243999 0.977107 1.287661 -0.545898 7C 1f0 0.019077 -0.051403 -0.037792 -0.114084 -0.068902 -0.074134 7C 1f+1 0.029107 0.032255 -0.016412 -0.033086 0.070664 -0.173296 7C 1f-1 0.315332 -0.303005 -0.006262 -0.080971 0.026309 0.103354 7C 1f+2 -0.121186 0.048771 0.132677 0.250839 0.116003 0.077556 7C 1f-2 0.073736 -0.081894 -0.036898 -0.097549 -0.103067 0.065108 7C 1f+3 0.118161 -0.119536 0.097509 0.063017 0.030350 0.058529 7C 1f-3 0.015286 0.148080 0.121264 0.165679 0.261419 -0.226272 8C 1s -0.019116 -0.023144 0.009127 -0.010651 0.002963 -0.004967 8C 2s -0.056080 -0.069138 0.027270 -0.031498 0.008216 -0.013505 8C 3s -0.322299 -0.243300 0.071283 -0.331191 0.125295 -0.489415 8C 4s 3.798160 3.621083 -1.377415 2.886607 -1.086140 3.683971 8C 5s 0.893214 0.284128 -0.217884 1.875790 -1.289610 3.261075 8C 1pz 0.010166 -0.012833 -0.041978 0.053050 -0.044519 0.018126 8C 1px 0.039048 0.016434 0.160838 -0.047839 0.104595 0.122026 8C 1py -0.054716 -0.029550 0.032232 -0.099839 0.051180 -0.106212 8C 2pz -1.176805 -0.648548 0.596649 -1.054542 0.752730 -1.104184 8C 2px -0.854320 -0.595322 -0.726910 0.018804 -0.784268 -1.568200 8C 2py 1.450074 1.313150 -0.672869 1.362989 -0.542760 1.685659 8C 3pz -0.232795 -0.116356 0.195522 -0.356158 0.235792 -0.586031 8C 3px -0.329640 -0.181250 -0.415412 -0.180893 0.165125 -0.453034 8C 3py 0.572422 0.540000 -0.319101 0.770866 -0.376008 1.006973 8C 1dz2 0.020676 0.009944 -0.158354 0.104525 -0.058156 -0.065931 8C 1dxz -0.007263 -0.032498 0.119132 -0.032742 0.054727 0.005868 8C 1dyz 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-0.035383 0.367333 -0.218327 0.440997 0.379465 34O 2px -0.441265 0.060302 -0.945237 0.286308 -0.736028 -1.348912 34O 2py 0.170905 0.128748 -0.186458 0.200947 -0.159630 0.118383 34O 3pz 0.149839 0.143390 0.238605 0.131443 0.060401 0.127620 34O 3px -0.372314 0.022230 0.136069 -0.106401 0.151849 -0.648518 34O 3py -0.021647 -0.178503 -0.268050 -0.119261 -0.202598 -0.011512 34O 1dz2 -0.001056 0.002579 0.009117 0.000512 0.001495 0.002384 34O 1dxz -0.002964 -0.004046 0.006493 -0.003853 0.005177 0.002602 34O 1dyz 0.000397 -0.003615 0.000972 0.001182 -0.002782 -0.005344 34O 1dx2y2 -0.004666 0.004282 -0.011465 0.003440 0.000725 -0.008282 34O 1dxy 0.007428 0.006174 0.003752 0.003683 -0.006565 -0.000658 34O 2dz2 0.003583 -0.008041 0.049913 0.000476 0.026233 0.036534 34O 2dxz 0.053983 0.005488 0.111848 -0.035432 0.117215 0.140963 34O 2dyz -0.014147 -0.013160 -0.065214 0.029658 -0.047326 -0.085024 34O 2dx2y2 -0.045965 0.066552 -0.119638 0.037984 -0.059095 -0.139768 34O 2dxy 0.019077 0.058458 -0.046115 0.023434 -0.007927 -0.017059 34O 1f0 0.004708 0.005385 -0.016373 0.012785 -0.015323 0.006601 34O 1f+1 0.003187 -0.002294 0.008709 -0.014441 0.014276 0.026645 34O 1f-1 -0.002032 -0.001141 -0.005309 0.000057 -0.005917 -0.007448 34O 1f+2 -0.006587 -0.007867 0.017897 -0.003967 0.002535 -0.011333 34O 1f-2 -0.010162 -0.013734 0.014051 -0.012199 0.007324 0.000296 34O 1f+3 0.005174 -0.001285 0.013181 -0.020195 0.030231 0.025067 34O 1f-3 -0.038407 -0.011095 0.009405 -0.021753 0.019411 -0.038780 35O 1s -0.001281 -0.003407 -0.006175 0.008752 -0.006912 0.013478 35O 2s -0.004608 -0.012221 -0.023466 0.027223 -0.027434 0.047714 35O 3s 0.072463 0.132619 0.277736 -0.094717 0.371545 -0.468507 35O 4s -0.260181 -0.637221 -1.336229 -0.609651 -1.806314 1.584198 35O 5s -0.212986 -0.844137 -0.751065 -1.194881 -1.411013 1.582247 35O 1pz -0.089082 0.040745 -0.045422 -0.017355 -0.076860 0.029957 35O 1px 0.089527 0.049482 0.123890 0.133393 0.154896 -0.091331 35O 1py -0.030921 -0.064214 -0.023203 -0.076449 -0.104364 0.014148 35O 2pz 0.211024 -0.173024 0.100972 0.017027 0.083527 0.065998 35O 2px -0.322302 -0.359638 -0.808213 -0.764647 -1.093092 0.721316 35O 2py -0.009767 -0.007224 -0.142445 -0.013281 -0.092915 0.252583 35O 3pz -0.039428 0.035984 0.357374 0.208058 0.118959 -0.062828 35O 3px 0.058274 -0.468280 -0.072243 -0.359881 -0.401992 0.421527 35O 3py -0.052363 -0.154401 0.178135 0.046436 -0.080158 0.175559 35O 1dz2 0.003467 0.005989 0.003831 0.001454 0.007302 -0.005499 35O 1dxz 0.006277 -0.003990 -0.007710 0.002995 0.002659 0.002016 35O 1dyz -0.002146 -0.000981 0.000596 0.004358 0.005061 -0.005114 35O 1dx2y2 -0.005099 0.002531 -0.008169 -0.002764 -0.002691 0.003839 35O 1dxy 0.000668 -0.002464 -0.006986 0.001237 -0.002424 0.003796 35O 2dz2 0.040416 0.043638 0.053719 0.044687 0.080182 -0.054343 35O 2dxz 0.050373 -0.023015 -0.043239 -0.021141 -0.008102 -0.005096 35O 2dyz 0.022155 0.011659 0.072305 0.046284 0.065833 -0.047482 35O 2dx2y2 -0.036728 -0.074153 -0.099491 -0.152593 -0.169608 0.082905 35O 2dxy -0.045290 0.038583 -0.021773 0.050326 0.046939 -0.001670 35O 1f0 -0.011345 0.020689 -0.010128 -0.004716 0.001293 -0.018944 35O 1f+1 0.001752 0.011579 0.008523 0.018619 0.022563 -0.011089 35O 1f-1 0.003209 0.005536 0.006865 0.012469 0.017076 -0.005613 35O 1f+2 0.020009 -0.013944 0.014143 0.005165 0.009134 0.016464 35O 1f-2 -0.000105 -0.011544 -0.001153 0.002201 -0.004290 0.017029 35O 1f+3 0.011489 -0.012395 0.017635 0.007708 0.000484 0.011993 35O 1f-3 0.005977 0.004255 0.008407 0.006344 0.025390 -0.025799 492 493 494 495 496 497 3.26449 3.27907 3.29006 3.29384 3.30120 3.30820 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000992 -0.001861 -0.000476 -0.003193 0.000166 -0.009609 0Cu 2s -0.002673 -0.000871 -0.000046 -0.003029 0.000019 -0.000921 0Cu 3s 0.008978 -0.026872 -0.006598 -0.048522 0.002298 -0.133025 0Cu 4s 0.007882 0.039539 0.006236 0.098265 -0.002428 0.145348 0Cu 5s 0.644068 -0.057922 -0.002992 -0.224802 -0.000567 -0.018323 0Cu 6s -0.394765 0.010803 0.003415 0.393175 -0.004349 -0.365011 0Cu 1pz -0.020537 0.001236 -0.000649 -0.003848 -0.000517 -0.012027 0Cu 1px 0.050740 0.004544 -0.003829 -0.006844 0.000627 0.010736 0Cu 1py 0.000517 -0.003122 0.000543 0.006526 0.000306 0.009404 0Cu 2pz 0.082873 -0.004885 0.003195 0.014452 0.002247 0.047862 0Cu 2px -0.201772 -0.018229 0.015394 0.027335 -0.002454 -0.044516 0Cu 2py -0.000046 0.012113 -0.002200 -0.026658 -0.001309 -0.038153 0Cu 3pz -0.169409 0.013915 -0.011359 -0.020952 -0.005910 -0.090227 0Cu 3px 0.372773 0.034663 -0.029991 -0.061044 0.004372 0.093569 0Cu 3py -0.026700 -0.023076 0.006133 0.045490 0.002952 0.067476 0Cu 1dz2 0.001412 -0.017527 0.055731 -0.030741 -0.008776 -0.026462 0Cu 1dxz 0.030318 0.010401 0.039583 -0.038664 0.001345 -0.045404 0Cu 1dyz 0.015913 -0.032222 -0.058627 0.000558 -0.035551 0.000085 0Cu 1dx2y2 0.012338 0.029281 0.037542 0.064691 -0.006197 0.065598 0Cu 1dxy 0.024978 -0.000876 0.007073 0.007048 -0.009183 -0.003122 0Cu 2dz2 -0.000147 0.015162 -0.083532 0.036365 -0.006489 0.029060 0Cu 2dxz -0.037477 -0.018821 -0.050489 0.044744 0.000675 0.051083 0Cu 2dyz -0.014717 0.023143 0.051815 -0.002161 0.000150 -0.004119 0Cu 2dx2y2 -0.015912 -0.039518 -0.053616 -0.077160 0.001895 -0.076534 0Cu 2dxy -0.024791 -0.004436 -0.020775 -0.000047 -0.006224 0.014429 0Cu 3dz2 0.026613 -0.077620 0.045323 -0.012281 0.109051 0.002488 0Cu 3dxz 0.040887 0.030834 0.006347 -0.049760 -0.013971 -0.011491 0Cu 3dyz -0.054274 -0.167964 0.047745 0.033192 0.278807 0.023457 0Cu 3dx2y2 -0.088146 0.002301 0.025866 0.070067 0.036364 0.025108 0Cu 3dxy -0.113030 -0.069878 0.038789 0.000266 0.107483 -0.035600 0Cu 4pz 0.743285 -0.248349 0.064859 0.241869 0.021382 0.422763 0Cu 4px -0.891651 -0.142117 0.092353 0.321675 -0.014743 -0.235730 0Cu 4py 0.626113 0.212286 -0.116343 0.222942 0.004935 0.202424 0Cu 4dz2 0.432668 -0.474427 -0.094775 -0.459325 -0.073867 -0.352152 0Cu 4dxz 0.654244 -0.094690 -0.024064 -0.764003 -0.005506 -0.386870 0Cu 4dyz -0.074318 -1.234552 -0.012421 0.125782 -0.171098 0.002985 0Cu 4dx2y2 -0.865548 0.130121 0.002883 1.145263 -0.033473 0.699496 0Cu 4dxy -0.159619 -0.331496 -0.126022 0.429405 -0.091905 0.334234 0Cu 1f0 -0.002778 -0.001443 0.000705 -0.001484 -0.002132 -0.002892 0Cu 1f+1 -0.002696 0.000304 -0.000695 0.001029 0.003205 0.000434 0Cu 1f-1 -0.008256 0.000764 -0.002189 -0.001416 -0.004081 -0.001539 0Cu 1f+2 0.004201 -0.001686 0.000602 0.001354 -0.002496 0.001496 0Cu 1f-2 -0.006599 -0.000265 0.002971 -0.000857 0.007219 -0.000868 0Cu 1f+3 0.001589 0.001180 -0.000602 0.001917 -0.001013 0.002638 0Cu 1f-3 -0.000395 -0.000342 -0.000298 0.000905 -0.003558 0.000750 1Cu 1s 0.000865 0.001830 -0.000740 0.002678 -0.000054 0.009274 1Cu 2s -0.002791 0.000562 -0.000012 0.002433 -0.000011 0.000272 1Cu 3s 0.007035 0.025934 -0.010161 0.040492 -0.000751 0.127376 1Cu 4s 0.011169 -0.036121 0.009800 -0.084231 0.001010 -0.133166 1Cu 5s 0.637957 0.057058 0.002476 0.178649 -0.005327 -0.041922 1Cu 6s -0.385530 -0.021107 -0.001394 -0.400398 0.004823 0.359935 1Cu 1pz 0.021978 0.001630 0.001216 -0.002414 -0.000244 -0.009502 1Cu 1px -0.051322 0.002069 0.004763 -0.009883 0.000043 0.008641 1Cu 1py 0.001117 -0.003447 -0.001366 0.007282 0.000336 0.010460 1Cu 2pz -0.088598 -0.006523 -0.005404 0.008753 0.001153 0.037780 1Cu 2px 0.203989 -0.008410 -0.019089 0.039473 -0.000125 -0.036113 1Cu 2py -0.006442 0.013364 0.005489 -0.029546 -0.001433 -0.042275 1Cu 3pz 0.179107 0.017857 0.015324 -0.010850 -0.003880 -0.072549 1Cu 3px -0.376108 0.017070 0.036997 -0.083517 0.000059 0.077606 1Cu 3py 0.037868 -0.024791 -0.011848 0.049609 0.003305 0.074146 1Cu 1dz2 -0.001761 0.014782 0.051171 0.032299 0.006794 0.029007 1Cu 1dxz 0.032990 -0.009986 0.035207 0.035095 -0.003186 0.038760 1Cu 1dyz 0.013035 0.033154 -0.053824 -0.002806 0.035929 -0.003239 1Cu 1dx2y2 0.013367 -0.028576 0.038761 -0.059095 0.005139 -0.060118 1Cu 1dxy 0.027779 -0.001121 0.007083 -0.006569 0.009052 0.002938 1Cu 2dz2 0.004551 -0.009841 -0.077702 -0.038471 0.010382 -0.032147 1Cu 2dxz -0.040918 0.018289 -0.044818 -0.039877 0.001412 -0.042411 1Cu 2dyz -0.010021 -0.020517 0.043878 0.004030 0.003097 0.007039 1Cu 2dx2y2 -0.017084 0.038579 -0.054133 0.069305 0.000017 0.068261 1Cu 2dxy -0.028422 0.008477 -0.020272 -0.000954 0.007896 -0.014728 1Cu 3dz2 0.018960 0.072015 0.046088 0.010972 -0.115178 -0.007655 1Cu 3dxz 0.042343 -0.029903 0.003690 0.048802 0.015070 0.014205 1Cu 3dyz -0.063009 0.150276 0.060259 -0.031444 -0.293841 -0.020907 1Cu 3dx2y2 -0.086486 -0.006394 0.024697 -0.066307 -0.038221 -0.016917 1Cu 3dxy -0.110915 0.060691 0.038530 0.002474 -0.113895 0.040593 1Cu 4pz -0.734853 -0.273481 -0.092278 0.229084 0.018831 0.403359 1Cu 4px 0.896703 -0.116775 -0.114011 0.361801 -0.007355 -0.204426 1Cu 4py -0.627788 0.202980 0.111107 0.230928 0.000493 0.201001 1Cu 4dz2 0.408571 0.485785 -0.116960 0.444388 0.084846 0.318761 1Cu 4dxz 0.622309 0.107903 -0.060968 0.783686 0.013568 0.443924 1Cu 4dyz -0.094540 1.234153 0.040300 -0.135034 0.181660 0.007596 1Cu 4dx2y2 -0.844673 -0.148837 0.020239 -1.149018 0.041761 -0.683410 1Cu 4dxy -0.172764 0.332982 -0.101832 -0.433088 0.100244 -0.309979 1Cu 1f0 0.002563 -0.001322 -0.000597 -0.001331 -0.002081 -0.002483 1Cu 1f+1 0.002577 0.000432 0.000614 0.000773 0.003191 0.000533 1Cu 1f-1 0.007852 0.000905 0.002234 -0.001639 -0.003995 -0.001578 1Cu 1f+2 -0.003946 -0.002017 -0.000852 0.001282 -0.002524 0.001252 1Cu 1f-2 0.006336 -0.000125 -0.002940 -0.001175 0.007116 -0.001146 1Cu 1f+3 -0.001529 0.001224 0.000428 0.001700 -0.001091 0.002325 1Cu 1f-3 0.000558 -0.000473 0.000179 0.000528 -0.003564 0.000646 2C 1s -0.007559 0.001639 0.012955 0.000958 0.000135 0.000230 2C 2s -0.021953 0.004931 0.040211 0.003274 0.000284 0.000645 2C 3s -0.475633 -0.084852 -0.190414 0.026040 -0.011791 0.067072 2C 4s 3.649111 0.130495 -0.280865 0.222248 0.063526 0.085208 2C 5s 2.499509 -0.188684 -0.165899 -0.088747 0.103093 -0.296264 2C 1pz -0.146036 -0.075756 -0.069143 0.042290 -0.005562 0.034402 2C 1px 0.053110 0.106199 0.006692 -0.008430 0.000809 0.047617 2C 1py -0.044807 0.007828 -0.067493 0.004248 0.000393 0.030993 2C 2pz 2.093008 0.395320 0.093878 0.135511 0.057965 0.196126 2C 2px -0.439773 -0.735671 -0.186558 0.323865 -0.026215 -0.052668 2C 2py 1.246966 -0.162922 0.756167 0.417230 0.018634 0.210862 2C 3pz 0.878015 -0.028015 -0.186399 -0.067562 0.068670 -0.056151 2C 3px 0.271762 -0.048251 -0.075653 -0.110052 -0.120202 -0.268038 2C 3py 0.561272 -0.022177 -0.044770 0.115415 -0.000278 0.038772 2C 1dz2 -0.057129 -0.053946 -0.052148 0.073794 0.009077 0.085934 2C 1dxz -0.028363 -0.002867 -0.032399 0.071753 -0.014916 0.035715 2C 1dyz -0.115968 0.011506 0.109478 0.022071 -0.004585 0.033734 2C 1dx2y2 0.017717 0.032574 -0.119605 0.085816 0.006391 0.091928 2C 1dxy -0.083308 -0.082714 -0.035594 0.045010 -0.020343 -0.024618 2C 2dz2 0.751874 0.321686 0.024441 -0.063254 0.027912 0.071224 2C 2dxz -0.038473 -0.432612 0.087920 0.196443 -0.010376 -0.007482 2C 2dyz 0.707081 0.007381 0.023383 0.085166 -0.001443 -0.002979 2C 2dx2y2 -0.412158 -0.101415 -0.244883 -0.184216 -0.040490 -0.234248 2C 2dxy 0.065752 -0.038280 -0.140790 -0.087594 0.053087 -0.050528 2C 1f0 0.113963 0.074660 0.136190 -0.033802 0.031262 0.034270 2C 1f+1 0.077313 -0.055541 0.121985 0.043389 0.044940 0.057919 2C 1f-1 0.205232 0.030599 -0.104225 0.065215 -0.119293 -0.084664 2C 1f+2 -0.008681 0.023998 0.123011 0.120222 -0.265029 -0.254933 2C 1f-2 -0.041424 -0.052558 -0.038358 -0.068330 0.094572 0.028914 2C 1f+3 0.173686 0.059937 -0.043220 0.087578 -0.219876 -0.218550 2C 1f-3 0.233236 0.054348 -0.005543 0.199340 -0.331405 -0.255311 3C 1s -0.004872 0.000994 -0.013104 0.002381 0.000087 0.002572 3C 2s -0.014965 0.003304 -0.040758 0.007163 0.000198 0.007897 3C 3s -0.101441 -0.130198 0.230077 -0.106948 0.022740 -0.137781 3C 4s 0.826515 0.284370 0.030579 0.025425 -0.122598 0.024054 3C 5s -0.151556 0.109388 0.230467 -0.362214 -0.120896 -0.221321 3C 1pz -0.008923 0.011392 0.057165 -0.027508 0.007863 -0.043467 3C 1px -0.031536 -0.130956 0.075201 0.007171 0.004122 0.016661 3C 1py 0.027447 0.037815 -0.063419 0.055992 -0.006230 0.077455 3C 2pz 0.031767 -0.285915 -0.771125 -0.033455 -0.049571 -0.022709 3C 2px 0.381353 0.865106 -0.562590 -0.002058 -0.017336 -0.155030 3C 2py -0.366973 0.019380 0.137549 -0.055488 0.057421 -0.050271 3C 3pz 0.029649 -0.044290 0.040045 0.002725 -0.063315 0.031728 3C 3px -0.107752 -0.013215 0.014133 -0.088626 0.099736 -0.207029 3C 3py -0.149547 -0.087062 -0.199874 0.084982 0.048393 0.021363 3C 1dz2 0.074561 0.031355 -0.094404 0.079321 0.001296 0.102783 3C 1dxz 0.016038 0.084964 -0.123185 -0.007668 0.021477 -0.027872 3C 1dyz 0.035024 0.021493 0.079495 0.053282 0.006585 0.043840 3C 1dx2y2 0.056977 0.084549 -0.036733 0.053574 0.011701 0.039483 3C 1dxy 0.014924 0.028507 0.032742 -0.039377 -0.023047 -0.001810 3C 2dz2 -0.170694 -0.110554 -0.146776 -0.083649 0.020697 -0.128949 3C 2dxz 0.023529 -0.044524 -0.241902 -0.036883 -0.058802 -0.026169 3C 2dyz -0.195261 0.095423 -0.036615 -0.134940 0.020612 -0.175076 3C 2dx2y2 -0.014849 0.168161 0.137215 0.007027 -0.006891 0.044428 3C 2dxy -0.216393 -0.505735 0.203698 0.032323 0.001706 0.116000 3C 1f0 0.033509 0.022477 -0.074339 -0.176460 -0.282337 0.213639 3C 1f+1 -0.083285 -0.061869 0.019245 0.061135 0.169361 -0.169411 3C 1f-1 0.030097 0.019203 -0.179270 -0.039950 -0.121573 0.121965 3C 1f+2 -0.094227 0.008082 -0.095337 0.117322 0.189312 -0.159317 3C 1f-2 -0.081519 -0.000632 -0.050804 0.182644 0.270835 -0.168995 3C 1f+3 0.034183 0.068450 -0.023930 0.106154 0.145322 -0.128858 3C 1f-3 0.016342 0.049743 0.118458 -0.073571 -0.064032 0.007535 4C 1s -0.004018 -0.000055 -0.004346 -0.001644 -0.000301 -0.000524 4C 2s -0.012747 -0.000143 -0.014288 -0.005175 -0.000917 -0.001460 4C 3s 0.320011 0.079975 0.065029 -0.131134 0.012371 -0.206315 4C 4s -1.539535 -0.253788 0.031688 0.176602 -0.069157 0.536020 4C 5s -0.756005 0.408872 0.721778 -0.207133 -0.014053 -0.030490 4C 1pz -0.125744 0.005115 -0.044603 -0.064445 0.046777 0.019857 4C 1px 0.047517 0.008953 -0.019950 0.070723 -0.126741 -0.138451 4C 1py -0.050404 0.000643 0.047249 0.008625 -0.030280 -0.046900 4C 2pz 2.804926 0.567052 0.463941 0.457050 -0.272826 0.075232 4C 2px -1.170472 -1.368334 -0.048146 -0.078211 0.900865 0.802694 4C 2py 1.190601 -0.163446 0.096417 0.107067 0.240897 0.344536 4C 3pz 2.372764 -0.089840 -0.212085 -0.037040 -0.068861 -0.377214 4C 3px 0.145417 0.193749 -0.035296 0.139959 0.579245 0.846898 4C 3py 1.506293 -0.023721 -0.158838 -0.241717 0.162155 -0.165191 4C 1dz2 0.046101 -0.122033 0.097637 0.097638 -0.029809 -0.021595 4C 1dxz 0.245683 0.221914 0.025764 -0.082932 0.060514 0.082972 4C 1dyz 0.142007 0.014322 -0.086986 0.002559 -0.003720 0.001842 4C 1dx2y2 -0.052848 0.037315 0.123516 -0.085993 -0.018660 -0.110249 4C 1dxy 0.058256 0.115168 0.067009 -0.076340 0.058403 0.065902 4C 2dz2 -0.163683 0.935098 -0.048362 -0.528427 -0.195704 -0.376202 4C 2dxz -1.960432 -1.270502 -0.249007 -0.119193 0.257924 -0.327630 4C 2dyz -0.819853 0.109912 0.234018 -0.253489 -0.003524 -0.208731 4C 2dx2y2 0.734159 -0.179711 -0.175890 0.520879 0.035966 0.545772 4C 2dxy -1.041812 -1.220461 -0.043634 0.460962 0.199016 0.263525 4C 1f0 -0.034973 -0.019400 0.148778 0.014874 -0.013639 -0.000178 4C 1f+1 -0.038412 0.040436 0.048541 -0.146397 0.044398 -0.097411 4C 1f-1 0.281250 0.066542 -0.121682 0.007018 -0.085620 -0.099069 4C 1f+2 0.160714 0.056957 0.166366 0.143711 -0.128278 -0.040947 4C 1f-2 -0.072187 -0.066266 -0.054956 -0.031120 0.118408 0.104232 4C 1f+3 0.189032 0.061490 0.065883 0.055330 -0.065325 -0.024012 4C 1f-3 0.022215 0.106260 -0.110358 -0.004334 -0.171515 -0.205218 5C 1s 0.005359 0.000137 0.004421 -0.000603 0.000348 -0.000846 5C 2s 0.016849 0.000030 0.014596 -0.001728 0.001194 -0.002833 5C 3s 0.128309 0.184607 -0.092537 0.096625 -0.032975 0.179397 5C 4s -0.615296 -0.574905 0.155783 -0.161402 0.152651 -0.461787 5C 5s -1.550843 0.209598 -0.691374 0.766937 0.100377 0.703848 5C 1pz -0.007785 -0.000332 -0.040665 -0.012153 -0.047221 0.063383 5C 1px -0.047490 0.009691 -0.009302 0.085213 0.124179 -0.117815 5C 1py 0.031725 -0.002696 -0.059419 0.001757 0.019448 -0.042496 5C 2pz 0.052228 -0.342624 -0.091002 0.303389 0.318563 -0.208764 5C 2px 0.794085 1.348894 -0.533593 -0.597975 -0.914754 0.617876 5C 2py -0.287941 0.198243 0.522357 -0.213633 -0.094550 0.082294 5C 3pz -0.473765 0.201136 0.161758 -0.185125 0.136384 -0.306323 5C 3px -0.167935 0.053508 0.128886 0.089031 -0.561382 0.764274 5C 3py 0.876097 -0.090479 -0.245678 0.089981 -0.060912 0.240826 5C 1dz2 -0.093433 0.017111 0.112868 -0.011203 0.039407 -0.096435 5C 1dxz -0.067273 -0.092703 0.156774 -0.028230 -0.041406 0.019029 5C 1dyz -0.119033 -0.115022 -0.017872 0.003130 -0.032693 0.070631 5C 1dx2y2 -0.003134 -0.106598 0.087167 -0.036996 -0.026104 0.035860 5C 1dxy 0.069144 0.257976 -0.042353 0.034986 0.046133 -0.052958 5C 2dz2 0.050717 -0.421206 -0.021577 0.170033 0.107569 0.178418 5C 2dxz 0.479126 1.061623 -0.280348 0.107264 -0.132017 0.310935 5C 2dyz 0.599168 0.702447 -0.031676 -0.187634 -0.164326 -0.107416 5C 2dx2y2 0.145893 0.548729 -0.476647 -0.449510 -0.194925 -0.499052 5C 2dxy -0.458258 -1.488273 0.430785 0.027467 0.276322 -0.253546 5C 1f0 0.013178 0.056634 -0.047588 -0.096069 -0.114666 0.083401 5C 1f+1 0.027215 0.007808 0.183326 0.072032 0.084640 -0.036325 5C 1f-1 0.039178 0.017856 -0.147150 -0.052709 -0.101336 0.070114 5C 1f+2 -0.054032 -0.021066 -0.111837 0.033149 0.042278 -0.035124 5C 1f-2 -0.191582 -0.135903 -0.119602 0.079214 0.178833 -0.172017 5C 1f+3 0.031014 -0.026519 0.028655 0.071254 0.060301 -0.005836 5C 1f-3 -0.080627 -0.079182 0.081552 -0.091701 -0.072099 -0.027308 6C 1s 0.005409 -0.000449 0.004372 0.001025 -0.000205 0.001200 6C 2s 0.016981 -0.000970 0.014423 0.002918 -0.000658 0.003745 6C 3s 0.130283 -0.166367 -0.089472 -0.078431 0.021591 -0.166204 6C 4s -0.628042 0.511580 0.151855 0.042185 -0.105633 0.364628 6C 5s -1.594167 -0.178494 -0.642682 -0.807712 -0.084363 -0.708694 6C 1pz 0.008253 0.001463 0.036980 -0.009170 -0.047657 0.061450 6C 1px 0.045132 0.009458 0.013477 0.087423 0.126062 -0.105631 6C 1py -0.034702 -0.007474 0.061592 -0.000952 0.018791 -0.045436 6C 2pz -0.050977 -0.418197 0.109091 0.252674 0.317668 -0.220734 6C 2px -0.814755 1.345014 0.537801 -0.575554 -0.926115 0.564632 6C 2py 0.292300 0.316109 -0.541883 -0.159300 -0.102344 0.136385 6C 3pz 0.456359 0.118027 -0.132613 -0.138131 0.136527 -0.260845 6C 3px 0.152171 0.006112 -0.122863 0.119688 -0.571503 0.733840 6C 3py -0.874522 0.037935 0.211454 -0.004260 -0.062728 0.164621 6C 1dz2 -0.091103 -0.020836 0.116053 0.008902 -0.040859 0.098102 6C 1dxz -0.070219 0.092238 0.145194 0.025078 0.038353 -0.028868 6C 1dyz -0.122986 0.112279 -0.012663 -0.007603 0.031163 -0.068397 6C 1dx2y2 -0.005030 0.101209 0.087423 0.039401 0.029554 -0.033129 6C 1dxy 0.072636 -0.263509 -0.051339 -0.049158 -0.048285 0.024867 6C 2dz2 0.038260 0.435726 -0.017052 -0.129020 -0.105510 -0.152180 6C 2dxz 0.492328 -1.097103 -0.263157 -0.132577 0.129441 -0.338993 6C 2dyz 0.620869 -0.697277 -0.047210 0.202734 0.162633 0.129585 6C 2dx2y2 0.177006 -0.530883 -0.506953 0.417188 0.202000 0.492959 6C 2dxy -0.469497 1.532088 0.418006 0.025215 -0.277545 0.281620 6C 1f0 -0.010366 0.067995 0.041500 -0.091184 -0.116905 0.067621 6C 1f+1 -0.028899 0.012466 -0.180822 0.071506 0.092009 -0.027145 6C 1f-1 -0.038522 0.017737 0.142071 -0.043466 -0.101556 0.073243 6C 1f+2 0.053062 -0.022217 0.111512 0.036078 0.035272 -0.021335 6C 1f-2 0.191305 -0.140949 0.125700 0.082520 0.178925 -0.168499 6C 1f+3 -0.028950 -0.032471 -0.027197 0.054294 0.058379 -0.027677 6C 1f-3 0.084195 -0.077606 -0.081685 -0.088508 -0.067003 -0.041141 7C 1s -0.004242 0.000468 -0.004448 0.001437 0.000178 0.000303 7C 2s -0.013595 0.001420 -0.014585 0.004364 0.000403 0.000515 7C 3s 0.334236 -0.074790 0.054664 0.163576 0.007565 0.239653 7C 4s -1.541359 0.205947 0.051706 -0.329767 -0.023409 -0.693262 7C 5s -0.637729 -0.539318 0.698485 0.277585 -0.015757 0.087642 7C 1pz 0.121006 0.007398 0.046666 -0.060346 0.048247 0.018887 7C 1px -0.048219 0.005547 0.020407 0.078635 -0.124502 -0.105536 7C 1py 0.044666 0.001512 -0.047916 0.014605 -0.031866 -0.040785 7C 2pz -2.759620 0.526745 -0.469908 0.367129 -0.316923 -0.015921 7C 2px 1.212213 -1.297037 0.022156 -0.203115 0.885156 0.659291 7C 2py -1.131526 -0.166732 -0.095179 -0.015985 0.241169 0.254091 7C 3pz -2.344595 -0.042564 0.227369 -0.036657 -0.062650 -0.290537 7C 3px -0.142739 0.223491 0.019054 0.116451 0.577529 0.721107 7C 3py -1.506605 0.015893 0.169893 -0.256208 0.158109 -0.170303 7C 1dz2 0.041556 0.121835 0.114053 -0.089903 0.034239 0.015956 7C 1dxz 0.245198 -0.215438 0.014772 0.083491 -0.054518 -0.047105 7C 1dyz 0.128087 -0.006329 -0.100211 0.004587 0.002107 -0.004955 7C 1dx2y2 -0.047741 -0.034873 0.108319 0.085092 0.018908 0.114970 7C 1dxy 0.067186 -0.113923 0.085365 0.081422 -0.057502 -0.028140 7C 2dz2 -0.063493 -0.930401 -0.080335 0.453329 0.196271 0.379966 7C 2dxz -1.934666 1.213433 -0.270237 0.164995 -0.263389 0.249656 7C 2dyz -0.754861 -0.140674 0.216523 0.213278 -0.012935 0.185258 7C 2dx2y2 0.660076 0.183802 -0.161070 -0.517927 -0.032649 -0.547064 7C 2dxy -1.074774 1.156801 0.000948 -0.411609 -0.210440 -0.330559 7C 1f0 0.031276 -0.014981 -0.161618 0.005105 -0.013075 -0.010154 7C 1f+1 0.038493 0.033379 -0.030430 -0.152456 0.052977 -0.102646 7C 1f-1 -0.270088 0.048543 0.129462 0.008713 -0.091235 -0.085084 7C 1f+2 -0.163164 0.055970 -0.169244 0.160761 -0.131725 -0.029302 7C 1f-2 0.069870 -0.062335 0.046795 -0.028580 0.103020 0.077741 7C 1f+3 -0.183714 0.055424 -0.079344 0.050372 -0.052069 -0.013778 7C 1f-3 -0.040343 0.098703 0.109721 0.024969 -0.182576 -0.178426 8C 1s -0.005121 -0.000974 -0.012759 -0.003035 0.000039 -0.003064 8C 2s -0.015683 -0.003193 -0.039727 -0.009094 0.000142 -0.009290 8C 3s -0.101920 0.100510 0.228866 0.094769 -0.018872 0.125290 8C 4s 0.859396 -0.125856 -0.014672 0.090880 0.100062 0.086262 8C 5s -0.127350 0.010684 0.181392 0.274618 0.115653 0.152174 8C 1pz 0.007884 0.016662 -0.055578 -0.026160 0.007489 -0.042589 8C 1px 0.034091 -0.130316 -0.076816 0.004025 0.004038 0.017401 8C 1py -0.026237 0.028088 0.061486 0.052381 -0.004590 0.074757 8C 2pz -0.036257 -0.357711 0.778342 -0.059847 -0.058565 -0.060655 8C 2px -0.414968 0.851255 0.581396 0.023930 -0.013572 -0.124715 8C 2py 0.365693 0.104804 -0.152193 0.005829 0.047010 0.009242 8C 3pz -0.024909 -0.066090 -0.033146 0.012751 -0.060733 0.040248 8C 3px 0.107269 -0.022791 -0.012899 -0.083330 0.103930 -0.202094 8C 3py 0.164165 -0.046630 0.181782 0.083010 0.046176 0.019170 8C 1dz2 0.077241 -0.023515 -0.092829 -0.072289 0.003350 -0.104058 8C 1dxz 0.019464 -0.084653 -0.123682 0.008155 -0.017138 0.029600 8C 1dyz 0.033248 -0.016768 0.077446 -0.044410 -0.009355 -0.033433 8C 1dx2y2 0.058099 -0.078784 -0.037077 -0.049891 -0.009689 -0.035282 8C 1dxy 0.015746 -0.028299 0.035704 0.037979 0.020402 -0.004605 8C 2dz2 -0.170028 0.101731 -0.154140 0.063782 -0.018957 0.118559 8C 2dxz 0.022895 0.065834 -0.233576 0.036038 0.062226 0.026055 8C 2dyz -0.187848 -0.126719 -0.035768 0.096723 -0.012531 0.139464 8C 2dx2y2 -0.018539 -0.200125 0.146626 -0.021835 0.000235 -0.058909 8C 2dxy -0.229510 0.496905 0.216615 -0.026988 0.002607 -0.110045 8C 1f0 -0.030580 0.030382 0.067032 -0.160361 -0.280887 0.208068 8C 1f+1 0.084213 -0.066088 -0.014020 0.065427 0.182275 -0.171420 8C 1f-1 -0.028189 0.016877 0.170777 -0.034441 -0.121444 0.110147 8C 1f+2 0.091852 0.004485 0.096478 0.115306 0.181482 -0.141759 8C 1f-2 0.078564 -0.001705 0.058015 0.188832 0.274893 -0.146562 8C 1f+3 -0.038591 0.059213 0.031477 0.103007 0.148524 -0.119396 8C 1f-3 -0.014457 0.060739 -0.120137 -0.065688 -0.056104 0.001691 9C 1s -0.006178 -0.002704 0.012949 -0.000754 -0.000353 0.000181 9C 2s -0.017728 -0.008194 0.040199 -0.002520 -0.000865 0.000808 9C 3s -0.486696 0.090283 -0.183570 -0.066943 -0.000550 -0.107001 9C 4s 3.503731 -0.050200 -0.285581 -0.027491 0.012896 0.078212 9C 5s 2.486247 0.182231 -0.173915 0.057415 -0.087321 0.244460 9C 1pz 0.156896 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-0.016925 -0.010109 -0.008636 0.013964 34O 1f+3 0.007124 -0.012286 -0.012073 0.014743 0.015067 -0.006776 34O 1f-3 0.009682 -0.022834 0.015198 -0.011051 -0.020911 0.011370 35O 1s -0.000066 0.013154 -0.001082 0.037822 -0.009319 0.011985 35O 2s 0.002356 0.043679 -0.005076 0.132026 -0.029724 0.045361 35O 3s -0.105883 -0.213173 0.064723 -1.038177 0.144056 -0.465701 35O 4s 0.736818 -0.507809 -0.121748 2.363516 0.036304 1.505118 35O 5s -0.104207 -1.558904 -0.075481 -2.061904 1.082119 -0.324788 35O 1pz 0.103299 0.017014 -0.115726 -0.006875 0.081082 -0.026989 35O 1px -0.044165 0.223095 0.010280 0.020532 0.068195 0.139107 35O 1py 0.103367 0.051731 -0.118236 0.034048 0.116397 0.101418 35O 2pz -0.268442 -0.049417 0.180488 0.056341 -0.122622 0.157030 35O 2px 0.507343 -1.016757 -0.106458 0.163682 0.191847 0.169821 35O 2py -0.075034 -0.335549 0.252104 0.029241 -0.096614 0.004476 35O 3pz -0.189640 0.392840 -0.160415 0.398303 0.052625 0.434295 35O 3px -0.236121 0.277251 -0.048660 -0.339814 0.301923 0.265516 35O 3py -0.087159 0.332050 -0.183026 0.242198 0.200090 0.526085 35O 1dz2 0.003947 0.005040 -0.001003 -0.004946 0.008273 0.009121 35O 1dxz -0.002106 -0.004029 0.007844 0.006661 0.002930 0.003226 35O 1dyz -0.000487 0.002161 0.000014 -0.009147 0.006180 -0.001857 35O 1dx2y2 0.001920 -0.001870 -0.000548 -0.000101 -0.009157 -0.011539 35O 1dxy -0.001992 -0.000338 0.001906 0.002257 -0.001777 -0.003214 35O 2dz2 -0.010245 0.055662 0.006986 -0.016681 0.008290 0.014963 35O 2dxz -0.007397 -0.037123 -0.025580 0.101871 0.013818 0.118239 35O 2dyz -0.001820 0.058072 0.009048 -0.057367 0.069362 0.045688 35O 2dx2y2 0.082788 -0.071545 -0.133414 -0.075556 0.079216 0.004474 35O 2dxy 0.007110 0.019314 0.026145 -0.025949 0.035668 0.013137 35O 1f0 0.024121 -0.016162 -0.001844 0.014159 -0.013301 -0.004270 35O 1f+1 -0.008118 0.008209 0.015531 0.007277 -0.015209 -0.015874 35O 1f-1 -0.018080 0.006996 0.003306 0.006061 -0.015408 -0.012585 35O 1f+2 -0.019252 0.022230 0.008235 -0.021175 0.012924 0.006083 35O 1f-2 -0.012882 -0.000153 -0.019943 0.005392 0.004999 0.000527 35O 1f+3 -0.018511 0.014667 0.001141 -0.007169 0.006898 0.006170 35O 1f-3 -0.016771 0.016520 -0.007912 -0.011857 -0.017881 -0.030678 498 499 500 501 502 503 3.31311 3.31547 3.32149 3.32810 3.33748 3.35269 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000474 -0.001229 0.001423 0.008407 -0.006888 -0.000689 0Cu 2s -0.000152 -0.000181 0.000237 0.002076 -0.000494 -0.001707 0Cu 3s -0.006743 -0.017119 0.019845 0.118382 -0.095075 -0.011834 0Cu 4s 0.007878 0.019479 -0.025072 -0.152790 0.101777 0.063102 0Cu 5s -0.015567 -0.229485 0.025540 0.098863 0.401027 -1.769096 0Cu 6s -0.019247 0.132605 -0.098329 -0.187706 0.053056 0.093179 0Cu 1pz 0.007350 0.007423 -0.020193 -0.003249 0.008772 -0.013212 0Cu 1px 0.002363 -0.012357 -0.003579 -0.001603 -0.015166 0.047405 0Cu 1py -0.002049 0.009794 -0.007409 0.006745 -0.006871 0.007637 0Cu 2pz -0.029384 -0.029918 0.080980 0.012226 -0.035246 0.052974 0Cu 2px -0.009425 0.049361 0.014586 0.006437 0.058744 -0.190619 0Cu 2py 0.008206 -0.039451 0.028440 -0.026252 0.027209 -0.030177 0Cu 3pz 0.050982 0.058124 -0.143307 -0.025601 0.062842 -0.096964 0Cu 3px 0.015211 -0.093266 -0.022677 -0.003157 -0.088422 0.351848 0Cu 3py -0.014945 0.071262 -0.050274 0.038318 -0.047312 0.051322 0Cu 1dz2 -0.015267 -0.006634 -0.015993 0.037852 0.003528 -0.045589 0Cu 1dxz 0.025720 -0.000135 0.028467 0.046403 -0.014768 -0.093042 0Cu 1dyz -0.000264 -0.000141 0.026248 0.021524 -0.008628 -0.020269 0Cu 1dx2y2 0.011023 -0.019691 -0.009981 -0.073416 -0.000885 0.111421 0Cu 1dxy -0.002117 0.018581 -0.002573 -0.057726 0.016218 0.038307 0Cu 2dz2 0.017632 0.009450 0.032352 -0.043385 -0.007012 0.047946 0Cu 2dxz -0.031827 0.001637 -0.045034 -0.049601 0.020426 0.110133 0Cu 2dyz -0.000128 0.001638 -0.031141 -0.028133 0.011482 0.023257 0Cu 2dx2y2 -0.013823 0.024255 0.007578 0.080464 0.003359 -0.126143 0Cu 2dxy 0.000989 -0.020611 0.003904 0.079006 -0.021157 -0.040784 0Cu 3dz2 0.027802 -0.006032 -0.028418 0.030713 0.003148 -0.021544 0Cu 3dxz -0.026823 -0.026564 0.063167 -0.000781 -0.037467 -0.060987 0Cu 3dyz 0.008913 0.006970 0.082186 -0.006297 -0.004946 -0.010844 0Cu 3dx2y2 -0.007576 0.031418 0.035763 -0.039445 0.017363 0.066029 0Cu 3dxy 0.018024 -0.029799 0.000723 -0.085580 0.017120 0.013017 0Cu 4pz -0.085201 -0.187043 -0.148251 0.421472 0.073126 0.079167 0Cu 4px -0.000950 0.264494 -0.213015 -0.058068 -0.198553 -0.244983 0Cu 4py 0.055747 -0.119146 0.516899 0.211860 0.009719 -0.063840 0Cu 4dz2 0.154947 -0.129395 0.362971 0.453595 0.094784 -0.409221 0Cu 4dxz -0.380483 -0.359679 0.034697 0.952503 0.195859 -0.586714 0Cu 4dyz -0.128748 0.111853 0.573550 -0.079473 -0.124109 -0.096167 0Cu 4dx2y2 -0.024666 0.426392 -0.308335 -1.188532 -0.275382 0.860027 0Cu 4dxy 0.064510 -0.281181 0.238940 -0.286684 -0.120988 0.154363 0Cu 1f0 0.001157 0.000229 0.000677 0.001026 -0.000467 -0.005452 0Cu 1f+1 0.002311 0.000467 -0.000025 -0.001680 0.000698 0.004405 0Cu 1f-1 -0.000350 0.001499 0.002321 -0.001685 0.000887 0.000311 0Cu 1f+2 -0.001454 -0.001483 -0.002435 -0.004964 -0.001819 0.004808 0Cu 1f-2 -0.000459 0.001213 -0.000778 -0.003459 -0.000328 0.001754 0Cu 1f+3 0.001041 -0.001656 -0.000006 -0.002688 0.001038 0.007577 0Cu 1f-3 -0.000276 0.002524 0.000047 -0.002941 -0.000178 0.004807 1Cu 1s 0.001209 -0.000004 -0.001533 -0.007374 -0.006609 0.000471 1Cu 2s 0.000055 0.000024 -0.000095 -0.001286 0.000054 -0.000475 1Cu 3s 0.016629 -0.000027 -0.021107 -0.102956 -0.090359 0.006071 1Cu 4s -0.018777 -0.001134 0.025250 0.128118 0.090884 0.033025 1Cu 5s -0.007922 -0.220065 0.020024 -0.030402 0.438111 -1.687901 1Cu 6s 0.026364 0.139443 0.080090 0.194545 0.054761 0.106555 1Cu 1pz -0.012391 -0.010320 -0.019491 -0.005167 -0.009753 0.012094 1Cu 1px -0.001810 0.012163 -0.003849 0.001553 0.017500 -0.044550 1Cu 1py 0.002234 -0.009916 -0.007837 0.007210 0.007523 -0.007653 1Cu 2pz 0.049365 0.041472 0.077902 0.020037 0.039149 -0.048445 1Cu 2px 0.006967 -0.048617 0.015651 -0.006392 -0.068228 0.178822 1Cu 2py -0.009222 0.039575 0.030200 -0.028007 -0.029709 0.030349 1Cu 3pz -0.085858 -0.078628 -0.135772 -0.041373 -0.070327 0.087980 1Cu 3px -0.008811 0.091557 -0.025211 0.022653 0.106817 -0.327711 1Cu 3py 0.016846 -0.069882 -0.053886 0.040615 0.051517 -0.051419 1Cu 1dz2 -0.005853 0.000137 0.017861 -0.033439 -0.000078 -0.046246 1Cu 1dxz 0.030239 0.005430 -0.032778 -0.040310 -0.013324 -0.089047 1Cu 1dyz -0.003188 -0.000876 -0.023572 -0.020412 -0.005447 -0.017807 1Cu 1dx2y2 -0.001627 -0.029221 0.012875 0.060800 -0.003279 0.107287 1Cu 1dxy -0.005551 0.013808 -0.001769 0.056163 0.016211 0.036115 1Cu 2dz2 0.004209 0.000590 -0.034991 0.037826 -0.002705 0.047102 1Cu 2dxz -0.034008 -0.003350 0.049469 0.042133 0.017380 0.102225 1Cu 2dyz 0.002790 0.002212 0.025674 0.027377 0.006250 0.018355 1Cu 2dx2y2 0.001051 0.034549 -0.011167 -0.064077 0.007917 -0.117434 1Cu 2dxy 0.003299 -0.015044 0.001719 -0.076603 -0.020442 -0.036349 1Cu 3dz2 0.034224 -0.001503 0.027745 -0.025644 0.009224 -0.010456 1Cu 3dxz -0.035834 -0.029905 -0.056547 0.003046 -0.024716 -0.041019 1Cu 3dyz -0.007347 0.000904 -0.072664 0.005316 0.007308 -0.000625 1Cu 3dx2y2 -0.019416 0.026004 -0.034840 0.029924 0.003711 0.042916 1Cu 3dxy 0.019896 -0.033088 -0.001058 0.082394 0.011988 0.001533 1Cu 4pz 0.122219 0.203426 -0.186989 0.472705 -0.030316 -0.040040 1Cu 4px -0.043793 -0.268997 -0.184628 -0.134018 0.172196 0.208305 1Cu 4py 0.047718 0.168671 0.512657 0.225104 -0.048405 -0.003283 1Cu 4dz2 0.173806 -0.085008 -0.363684 -0.457279 0.146159 -0.338750 1Cu 4dxz -0.247740 -0.247583 0.044762 -0.991119 0.262622 -0.499125 1Cu 4dyz -0.238614 0.050403 -0.539223 0.063454 -0.098649 -0.085198 1Cu 4dx2y2 -0.166886 0.286354 0.279038 1.206240 -0.416382 0.691775 1Cu 4dxy -0.043350 -0.340175 -0.211817 0.265698 -0.158720 0.109661 1Cu 1f0 -0.001559 -0.000524 0.000791 0.000478 0.000475 0.005400 1Cu 1f+1 -0.002149 -0.000422 0.000593 -0.001595 -0.000832 -0.004333 1Cu 1f-1 0.000462 -0.001317 0.002510 -0.002099 -0.000883 0.000006 1Cu 1f+2 0.001448 0.001714 -0.003189 -0.004083 0.001418 -0.005039 1Cu 1f-2 0.000304 -0.001179 -0.000961 -0.003370 0.000106 -0.001670 1Cu 1f+3 -0.000554 0.001986 0.000298 -0.002086 -0.001122 -0.007475 1Cu 1f-3 0.000644 -0.002148 0.000125 -0.002748 0.000106 -0.004656 2C 1s -0.000450 -0.000998 0.006109 -0.005625 0.009854 -0.004166 2C 2s -0.001403 -0.003240 0.018732 -0.017755 0.031387 -0.010659 2C 3s 0.028964 0.102536 -0.279856 0.166834 -0.171876 -0.367272 2C 4s -0.158031 -0.468278 0.180817 0.238231 -0.608810 2.608470 2C 5s -0.009079 -0.075765 -0.148978 0.315642 -0.934291 -1.520008 2C 1pz 0.036443 0.040014 -0.119783 0.077988 -0.067655 -0.081537 2C 1px -0.088541 -0.030856 -0.063771 0.011535 -0.007556 -0.031052 2C 1py -0.015931 0.014732 -0.069130 0.055013 -0.069107 -0.057972 2C 2pz -0.301810 -0.461404 0.084823 0.277517 -0.367544 1.458734 2C 2px 0.565803 0.512108 0.206276 -0.244136 -0.026864 0.315576 2C 2py 0.045087 -0.150131 0.098080 -0.094753 0.217590 1.087653 2C 3pz -0.094152 -0.089399 -0.040944 0.034281 -0.314230 -0.200243 2C 3px 0.198925 0.106345 0.021540 0.078148 0.020758 -0.039999 2C 3py 0.062752 -0.015679 0.019950 0.199443 -0.271476 -0.019662 2C 1dz2 -0.002971 0.053309 -0.093268 0.094939 -0.073132 -0.092089 2C 1dxz 0.020183 -0.014760 -0.040826 0.058866 -0.049553 -0.018190 2C 1dyz -0.034437 -0.020220 -0.097070 -0.030766 0.078212 -0.090698 2C 1dx2y2 -0.042668 0.002276 -0.054215 0.074966 -0.117878 -0.003514 2C 1dxy 0.093697 0.024662 -0.014292 0.066372 -0.029355 -0.002191 2C 2dz2 -0.248227 -0.256525 -0.049095 0.122425 -0.189823 0.481980 2C 2dxz 0.292646 0.200094 -0.017080 -0.007966 -0.034254 0.273144 2C 2dyz 0.074267 -0.049447 0.279218 -0.033843 -0.036168 0.703037 2C 2dx2y2 0.180335 0.160991 0.158655 -0.142885 0.053541 -0.221042 2C 2dxy -0.034397 0.017362 0.135093 -0.066776 -0.044890 0.084315 2C 1f0 -0.046276 -0.100913 0.048877 -0.027611 0.076255 0.075271 2C 1f+1 -0.004744 -0.018425 0.057340 -0.048025 0.053696 0.106883 2C 1f-1 0.059647 0.101345 -0.020733 0.050149 -0.082935 0.193274 2C 1f+2 0.174246 0.215181 0.039431 -0.050156 0.182808 -0.083427 2C 1f-2 -0.025071 -0.079731 -0.004448 0.015226 -0.055737 0.019952 2C 1f+3 0.145696 0.129050 0.005122 0.111310 -0.022517 0.112762 2C 1f-3 0.198664 0.235152 -0.046108 0.119163 0.043598 0.006732 3C 1s -0.000788 0.000443 0.003954 0.004264 0.010670 -0.003953 3C 2s -0.002692 0.001223 0.012217 0.012887 0.033818 -0.010103 3C 3s 0.006165 0.050555 -0.119622 -0.198220 -0.155915 -0.352726 3C 4s 0.034547 -0.355151 -0.561739 0.250591 -0.746486 2.570530 3C 5s 0.137948 0.139899 -0.040823 0.126338 -1.379066 -1.571853 3C 1pz 0.016923 -0.029510 -0.053590 -0.024706 -0.061192 -0.036950 3C 1px -0.014964 0.091004 0.010523 -0.047560 -0.034385 -0.055278 3C 1py 0.001022 0.004588 0.085915 0.087053 0.057764 0.074818 3C 2pz -0.288090 0.111766 -0.102840 0.205079 0.256632 0.997001 3C 2px 0.383924 -0.646140 -0.595046 -0.134714 -0.052477 0.589529 3C 2py 0.017932 0.120896 0.381506 -0.220333 0.360446 -1.440710 3C 3pz -0.010440 0.089144 -0.206364 -0.007666 -0.332979 -0.040900 3C 3px 0.136246 -0.237660 -0.112548 0.159689 -0.185754 -0.025593 3C 3py -0.030903 -0.008641 -0.056999 -0.026507 0.403937 0.219761 3C 1dz2 -0.005841 0.070261 0.167958 -0.003731 0.110191 0.003205 3C 1dxz 0.002066 -0.070387 0.062224 0.041026 0.099527 0.020046 3C 1dyz -0.003378 -0.026115 0.014955 0.084600 -0.060079 0.098041 3C 1dx2y2 -0.002103 -0.040364 0.088132 0.049708 0.053439 0.085133 3C 1dxy 0.052453 -0.013625 -0.013757 0.027507 -0.059609 0.017561 3C 2dz2 -0.042065 -0.035961 -0.160014 -0.053333 0.064026 -0.071368 3C 2dxz -0.069431 0.059269 -0.153456 -0.006516 0.021957 0.241145 3C 2dyz 0.076604 -0.039094 -0.061987 -0.253902 0.035058 -0.596110 3C 2dx2y2 0.064572 -0.048627 0.175585 0.048086 0.149037 -0.515484 3C 2dxy -0.235277 0.436739 0.322488 -0.037737 0.118191 -0.405197 3C 1f0 -0.194590 0.214330 -0.021554 -0.090144 0.024951 -0.150628 3C 1f+1 0.095010 -0.116346 -0.009000 0.044245 0.023002 -0.032501 3C 1f-1 -0.140120 0.089314 0.081464 0.031479 0.142856 0.000808 3C 1f+2 0.122779 -0.150073 0.032140 0.082639 0.113465 -0.054450 3C 1f-2 0.214497 -0.149927 0.071794 -0.000616 0.114614 -0.155175 3C 1f+3 0.159713 -0.145158 -0.076175 -0.003131 -0.030554 0.096423 3C 1f-3 -0.013291 0.018422 0.007197 -0.044738 -0.069799 -0.132713 4C 1s 0.000072 0.000221 -0.003823 0.000456 -0.000432 0.002402 4C 2s 0.000486 0.000944 -0.012020 0.002726 -0.004278 0.005889 4C 3s -0.019449 -0.057090 0.340798 -0.302784 0.224608 0.154309 4C 4s 0.142733 0.271619 -0.972179 1.029861 -0.810709 -1.530441 4C 5s 0.017834 0.051594 1.141858 -0.502274 0.757542 1.042794 4C 1pz -0.030254 -0.020421 0.033649 0.004422 -0.053153 -0.099961 4C 1px 0.113775 0.134619 0.009110 0.033206 -0.003076 0.000516 4C 1py 0.026512 0.037709 0.028294 -0.033105 0.056153 -0.050158 4C 2pz -0.113079 -0.254747 0.096907 0.328419 -0.197832 1.876504 4C 2px 0.031736 -0.340663 0.293496 -0.320384 -0.101487 0.336883 4C 2py -0.071187 -0.325770 0.183354 0.164409 -0.386633 1.241627 4C 3pz 0.124476 0.154668 0.154247 0.469826 -0.862989 -0.878357 4C 3px -0.489948 -0.680342 -0.136004 -0.333938 -0.390140 -0.230354 4C 3py -0.158188 -0.182110 0.013609 -0.122480 -0.376342 -0.649206 4C 1dz2 0.086352 0.105740 0.116654 -0.109445 0.133333 0.117518 4C 1dxz -0.158255 -0.224352 0.003028 0.070944 -0.004124 0.051486 4C 1dyz 0.018499 -0.042567 -0.087595 0.099020 -0.141280 0.125791 4C 1dx2y2 0.036453 -0.067336 0.076377 -0.148710 0.213475 -0.059454 4C 1dxy -0.192442 -0.085747 0.003660 -0.081456 0.036330 -0.015362 4C 2dz2 -0.370258 -0.140043 0.212602 -0.197221 0.293378 -0.729556 4C 2dxz 0.753308 0.518530 0.656282 -0.704436 0.353171 -0.322886 4C 2dyz 0.002341 0.025649 0.416523 -0.314449 0.485118 -0.714565 4C 2dx2y2 -0.051990 -0.059034 -0.711852 0.876813 -0.858264 0.469247 4C 2dxy 0.640693 0.516077 0.022240 -0.096042 -0.103627 0.018465 4C 1f0 0.002759 0.077412 0.061436 -0.168924 0.161018 -0.000937 4C 1f+1 -0.004900 -0.132393 0.082609 -0.063442 0.070805 0.005676 4C 1f-1 0.058071 0.002309 0.036650 0.088473 -0.093632 0.116898 4C 1f+2 0.047353 -0.001167 -0.060998 0.100801 0.051669 0.012141 4C 1f-2 -0.079382 -0.023549 -0.004557 -0.026585 -0.034595 -0.011828 4C 1f+3 -0.033463 0.063781 0.017252 -0.017295 -0.009405 0.033728 4C 1f-3 0.042751 0.127410 -0.006801 -0.038051 0.034556 -0.093666 5C 1s -0.000653 -0.000689 0.000497 -0.003062 0.000118 0.002662 5C 2s -0.001667 -0.002072 0.000664 -0.009412 -0.002855 0.006613 5C 3s 0.031548 -0.028882 0.323392 0.235383 0.230194 0.119215 5C 4s -0.099445 0.246796 -0.844854 -0.738735 -0.900561 -1.421733 5C 5s 0.010012 0.196861 0.413372 0.619560 0.451135 1.036731 5C 1pz -0.051833 0.058431 0.049313 0.001668 0.051698 -0.042947 5C 1px 0.125295 -0.114905 0.004112 0.026971 0.024351 -0.046076 5C 1py 0.000127 -0.037813 -0.024720 -0.028628 0.054169 0.091387 5C 2pz 0.212108 -0.189373 -0.265157 0.192933 -0.354719 1.067664 5C 2px -0.461946 -0.060286 -0.628945 -0.055117 -0.244700 0.824913 5C 2py 0.003242 0.218889 0.522773 -0.221240 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1.036542 1.426955 -0.515418 0.345371 1.009851 31O 1pz -0.001179 0.044417 0.007753 0.158572 -0.097001 -0.097545 31O 1px 0.131959 -0.120686 0.266107 0.176471 -0.114335 -0.031110 31O 1py 0.065728 -0.005351 -0.013371 -0.137256 0.130806 0.076067 31O 2pz -0.124700 -0.145836 -0.182429 -0.466172 0.350471 0.138972 31O 2px -0.207815 0.376062 -0.425367 -0.305867 0.119356 0.120867 31O 2py -0.043000 0.033655 0.219544 0.329785 -0.426008 -0.040100 31O 3pz -0.306715 0.273228 -0.408343 0.316713 0.052720 -0.426914 31O 3px 0.307263 -0.248256 -0.062163 0.088566 -0.283454 -0.087082 31O 3py 0.383293 -0.165166 0.426593 -0.488037 0.108034 0.609361 31O 1dz2 -0.002596 0.000211 -0.005191 -0.001873 0.001657 -0.002962 31O 1dxz -0.014252 0.005697 0.000499 -0.008431 -0.006032 -0.000987 31O 1dyz 0.002663 -0.002020 -0.005047 0.001818 -0.002439 0.001161 31O 1dx2y2 0.008552 -0.010059 0.012251 0.004191 -0.009123 0.003938 31O 1dxy 0.009370 -0.017562 -0.000089 -0.004518 0.002576 0.001603 31O 2dz2 -0.039956 -0.059196 -0.119461 -0.164361 0.063885 0.041678 31O 2dxz 0.067432 0.017853 0.002056 0.034782 -0.000257 -0.023087 31O 2dyz 0.102578 -0.082595 0.060012 0.088867 -0.067902 -0.043596 31O 2dx2y2 -0.004899 -0.025887 0.182055 0.117259 -0.129786 -0.002794 31O 2dxy 0.042058 -0.020116 0.018555 0.070723 -0.005820 -0.043157 31O 1f0 0.001979 0.008316 0.019380 0.016912 -0.017128 -0.004543 31O 1f+1 0.006633 -0.025101 0.010771 -0.011399 -0.015430 0.009782 31O 1f-1 0.002764 -0.002185 0.002095 -0.003779 -0.003809 0.008982 31O 1f+2 0.003342 -0.000741 0.000360 -0.000732 0.012017 0.012306 31O 1f-2 -0.012205 0.008091 -0.012431 0.002895 0.002610 -0.010118 31O 1f+3 0.036870 -0.025028 0.012913 -0.005495 -0.002267 0.016799 31O 1f-3 -0.010189 -0.001393 -0.002834 -0.009532 -0.008205 0.006077 32O 1s -0.001606 0.001645 0.004178 0.026906 -0.006084 0.026023 32O 2s -0.005319 0.004668 0.014409 0.089698 -0.019716 0.087028 32O 3s 0.035001 -0.004538 -0.104984 -0.576548 0.114566 -0.582337 32O 4s -0.048571 -0.003069 0.198527 0.942558 -0.172070 0.856463 32O 5s 0.044270 -0.492490 -0.306582 -2.180728 0.540482 -1.114546 32O 1pz -0.014377 0.001770 -0.003281 0.079796 -0.029329 0.089096 32O 1px 0.019210 -0.003014 -0.040956 -0.180689 0.063735 -0.249629 32O 1py 0.001189 0.008900 0.028674 0.086116 -0.035397 0.028100 32O 2pz -0.009040 -0.041061 0.019653 -0.227360 0.068511 -0.207831 32O 2px -0.055097 0.067536 0.097484 0.535012 -0.186384 0.566811 32O 2py 0.003468 -0.074845 -0.060285 -0.348762 0.126172 -0.151178 32O 3pz -0.177329 -0.022490 -0.052104 0.176633 -0.107619 0.070391 32O 3px -0.043271 -0.092244 -0.146895 -0.551966 0.151072 -0.294913 32O 3py 0.015966 -0.205391 -0.008068 -0.191211 0.025572 -0.115750 32O 1dz2 0.002169 0.002640 0.000044 0.005370 -0.002056 -0.000009 32O 1dxz -0.003400 0.000659 -0.001484 0.002554 -0.003474 -0.003814 32O 1dyz -0.001741 0.001972 -0.003538 0.001258 -0.001440 -0.000361 32O 1dx2y2 -0.002164 -0.002196 -0.001204 -0.005204 0.001978 0.004099 32O 1dxy -0.000417 -0.005464 -0.003968 -0.001633 0.001812 -0.000822 32O 2dz2 -0.004569 -0.023698 -0.007903 -0.074222 0.025863 -0.059725 32O 2dxz 0.007024 -0.016632 -0.005744 -0.064053 0.017019 -0.055328 32O 2dyz -0.035610 -0.011783 -0.011634 -0.035651 0.001421 -0.035054 32O 2dx2y2 -0.001062 -0.004397 -0.004383 -0.018070 0.004322 0.029890 32O 2dxy -0.021790 0.008719 -0.012402 0.109974 -0.040745 0.078949 32O 1f0 0.000553 -0.002256 -0.000019 -0.004726 -0.001102 -0.003340 32O 1f+1 -0.000301 0.001651 -0.000004 0.001001 0.001417 0.000567 32O 1f-1 -0.001156 -0.004079 0.000800 -0.003670 -0.001861 -0.000094 32O 1f+2 0.001172 -0.000011 -0.000901 0.001812 0.002133 0.003454 32O 1f-2 0.000452 -0.002264 0.000484 -0.001385 0.001662 -0.001273 32O 1f+3 -0.001392 -0.004298 0.000617 -0.005731 0.002197 0.001948 32O 1f-3 0.000677 -0.001027 -0.003144 0.002755 0.001431 -0.001589 33O 1s 0.019452 0.019906 -0.002874 0.030099 0.010825 -0.019573 33O 2s 0.066858 0.067720 -0.013683 0.106321 0.037585 -0.068894 33O 3s -0.505038 -0.493366 0.206313 -0.901391 -0.318511 0.560940 33O 4s 1.171957 1.024576 -1.088929 2.368001 0.918201 -1.319435 33O 5s -0.872957 -0.944228 0.012981 -1.007293 0.009411 0.893837 33O 1pz -0.027379 -0.081097 0.150867 0.016176 -0.184640 -0.155972 33O 1px 0.173031 0.130374 0.135664 -0.124250 -0.123922 0.035362 33O 1py 0.060422 0.102092 0.117244 0.057234 -0.071103 -0.082640 33O 2pz 0.048971 0.160035 -0.593261 0.322421 0.571747 0.158869 33O 2px -0.427439 -0.252514 0.049267 -0.098769 0.126015 0.049197 33O 2py -0.149949 -0.285156 -0.318991 -0.083743 0.184084 0.125147 33O 3pz -0.267975 -0.437240 0.343389 0.567261 -0.118825 -0.840243 33O 3px 0.353717 0.353377 -0.143022 -0.107758 -0.188920 0.193062 33O 3py -0.064664 -0.077105 0.170797 0.398276 -0.058765 -0.477883 33O 1dz2 -0.006492 -0.005237 -0.000670 0.004627 0.004504 -0.003507 33O 1dxz -0.017240 -0.009495 0.002370 0.000797 -0.002537 -0.003238 33O 1dyz -0.011497 -0.006857 0.002140 0.000538 0.004492 -0.000225 33O 1dx2y2 0.007299 0.015111 0.011664 -0.001749 0.001537 0.005099 33O 1dxy 0.001025 -0.006005 0.005293 -0.010763 -0.009236 0.001657 33O 2dz2 -0.084014 0.040107 -0.156713 0.147419 0.192161 0.026874 33O 2dxz 0.017863 0.013411 0.040483 -0.061842 -0.032627 0.012954 33O 2dyz -0.110592 -0.154887 -0.033452 -0.054889 0.011930 0.032024 33O 2dx2y2 0.016810 -0.030874 0.153968 -0.079311 -0.119674 -0.032105 33O 2dxy -0.018007 0.079958 0.113760 -0.000175 0.000714 0.013980 33O 1f0 0.000551 -0.003617 0.009624 -0.007074 -0.002202 -0.004980 33O 1f+1 0.008656 0.027909 -0.016579 0.008399 0.016089 0.028988 33O 1f-1 0.011457 0.014348 -0.014215 0.006693 0.003362 -0.001817 33O 1f+2 -0.009382 -0.005320 -0.017595 0.019632 0.005625 -0.000988 33O 1f-2 0.013211 -0.000227 0.003093 -0.022963 -0.019778 0.010644 33O 1f+3 0.005932 0.003688 -0.024240 0.019342 0.020168 0.012928 33O 1f-3 0.027549 0.009671 -0.008644 -0.013564 -0.024950 0.003604 34O 1s -0.023841 0.017724 -0.019824 -0.016808 -0.000732 -0.022578 34O 2s -0.080953 0.060967 -0.072159 -0.060790 -0.002224 -0.078656 34O 3s 0.592147 -0.460148 0.683609 0.520050 -0.025031 0.624032 34O 4s -1.253561 1.099453 -2.195206 -1.337024 0.355605 -1.416614 34O 5s 1.166775 -0.823302 0.443167 1.124146 0.877864 0.900067 34O 1pz -0.066743 0.081871 0.023269 0.076041 -0.094121 -0.082858 34O 1px 0.121481 -0.148548 -0.063431 -0.189302 0.019304 -0.074630 34O 1py -0.102784 -0.035149 -0.085796 -0.131829 0.189000 0.111600 34O 2pz 0.192571 -0.203721 -0.039656 -0.153696 0.230709 0.157229 34O 2px -0.234312 0.369961 -0.488550 0.152735 0.200966 -0.020729 34O 2py 0.216843 0.114631 0.352697 0.355116 -0.491070 -0.149452 34O 3pz -0.028076 -0.059141 -0.314305 -0.104880 -0.068922 -0.316706 34O 3px 0.554468 -0.421947 -0.134795 -0.213695 0.430218 -0.478107 34O 3py -0.271604 0.126465 0.203748 0.285201 0.130529 0.537190 34O 1dz2 0.012425 0.000062 0.001398 -0.004269 -0.003968 -0.001505 34O 1dxz -0.000688 -0.007391 -0.007233 -0.009228 0.008302 -0.002665 34O 1dyz -0.009604 0.007650 -0.009724 0.000295 -0.002309 -0.001710 34O 1dx2y2 -0.014913 0.016712 0.004302 0.006361 -0.002696 0.002476 34O 1dxy -0.003110 -0.000537 0.003704 0.004352 -0.007411 0.001996 34O 2dz2 -0.049719 0.049734 0.011437 -0.020236 -0.022338 -0.001448 34O 2dxz 0.093121 -0.035008 -0.067022 -0.040447 0.050081 0.029694 34O 2dyz -0.102224 0.086690 -0.075769 -0.026416 -0.018061 -0.038212 34O 2dx2y2 0.087726 0.015806 0.031113 0.088264 -0.042221 -0.019283 34O 2dxy 0.073736 0.068378 0.142284 0.229683 -0.143488 -0.021694 34O 1f0 0.007096 0.013127 0.003879 0.002565 -0.015867 0.004445 34O 1f+1 0.004899 0.006575 0.030137 0.020197 -0.025144 -0.000260 34O 1f-1 0.001423 -0.006203 -0.004372 -0.004437 -0.003175 -0.004295 34O 1f+2 0.000410 -0.020914 -0.004925 -0.001991 0.018209 -0.012522 34O 1f-2 0.017753 -0.017269 0.011386 0.009575 0.001122 0.001295 34O 1f+3 0.000361 0.007205 0.019114 0.018689 -0.006908 -0.004259 34O 1f-3 0.034626 -0.014872 -0.001390 0.022020 -0.003428 -0.025010 35O 1s -0.018336 -0.022452 -0.013050 0.001018 -0.003083 -0.027945 35O 2s -0.063241 -0.076242 -0.049050 0.004426 -0.009979 -0.097407 35O 3s 0.473848 0.548499 0.432781 -0.064318 0.034875 0.771633 35O 4s -1.089732 -1.106130 -1.081213 0.296497 0.230458 -1.749171 35O 5s 0.938125 1.302878 1.351483 0.059860 0.786080 1.409849 35O 1pz -0.026050 0.058595 0.222667 -0.136836 -0.158236 -0.073359 35O 1px 0.104085 0.113875 -0.317363 0.098853 0.064046 -0.017899 35O 1py 0.069952 0.034812 0.068890 -0.131247 -0.129483 -0.121336 35O 2pz 0.117051 -0.082369 -0.514710 0.328904 0.382465 0.072219 35O 2px -0.249599 -0.201278 0.542883 -0.148777 0.040855 -0.130606 35O 2py -0.155761 -0.013527 -0.271654 0.379788 0.423533 0.173107 35O 3pz 0.116380 0.257574 -0.199665 -0.065279 -0.174473 -0.520965 35O 3px 0.310518 0.511626 -0.124490 0.112069 0.219492 -0.175086 35O 3py 0.310593 0.295264 -0.060109 0.050235 0.116409 -0.434130 35O 1dz2 0.016112 0.007034 -0.001631 -0.000162 0.005809 0.000889 35O 1dxz -0.002080 -0.000608 -0.009404 0.006224 0.010665 -0.001813 35O 1dyz 0.004355 0.009536 -0.004719 -0.001092 0.003163 0.000631 35O 1dx2y2 -0.011526 -0.010449 0.016014 -0.002112 -0.004002 0.004809 35O 1dxy -0.001039 -0.011053 0.007271 0.000199 0.005132 -0.000092 35O 2dz2 0.037106 -0.009802 -0.042152 0.019214 0.025747 0.015772 35O 2dxz 0.022614 -0.056409 -0.215043 0.030123 0.067367 -0.045432 35O 2dyz 0.084132 0.038831 -0.115889 0.017322 0.045245 0.030007 35O 2dx2y2 0.063186 0.023258 0.205544 -0.154193 -0.109357 -0.044466 35O 2dxy 0.003208 0.079264 -0.063388 0.099531 0.109115 0.060791 35O 1f0 -0.012070 -0.028857 -0.003254 -0.015361 -0.007966 0.010481 35O 1f+1 -0.007368 -0.013441 0.005965 -0.002422 0.003368 0.000318 35O 1f-1 -0.013350 -0.006994 -0.002024 0.008318 0.003812 0.006049 35O 1f+2 0.024938 0.022172 0.001786 0.010458 0.003813 -0.006531 35O 1f-2 -0.000485 0.010078 0.002272 0.002476 -0.006416 -0.014186 35O 1f+3 0.024335 0.002692 0.005976 0.001432 0.009062 -0.012794 35O 1f-3 -0.010274 0.001449 0.018779 -0.011861 -0.022207 0.002837 504 505 506 507 508 509 3.36167 3.36777 3.37536 3.37820 3.39839 3.40621 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.002966 -0.007717 -0.002732 -0.002949 -0.000658 0.001861 0Cu 2s -0.001555 -0.004470 -0.000867 -0.000592 -0.001122 0.000884 0Cu 3s -0.043203 -0.113069 -0.038873 -0.041279 -0.010928 0.026911 0Cu 4s 0.058820 0.163539 0.045385 0.053258 0.018982 -0.039828 0Cu 5s -0.061676 -0.183185 0.119025 -0.145050 -0.108288 0.066703 0Cu 6s -0.049985 -0.000334 -0.090134 0.019312 -0.215457 -0.120305 0Cu 1pz 0.002723 -0.005362 0.010516 -0.007336 0.002773 0.000810 0Cu 1px 0.001787 0.009673 -0.003527 -0.004085 0.008888 0.006292 0Cu 1py -0.000135 -0.000049 0.006272 0.007418 -0.003354 -0.008283 0Cu 2pz -0.011409 0.021781 -0.041702 0.031640 -0.010169 -0.006531 0Cu 2px -0.007646 -0.039567 0.014166 0.016104 -0.035285 -0.026076 0Cu 2py 0.000417 0.000405 -0.027207 -0.029733 0.010570 0.032501 0Cu 3pz 0.021969 -0.041331 0.073867 -0.073135 0.013995 0.024988 0Cu 3px 0.015606 0.074914 -0.023903 -0.025447 0.068891 0.055935 0Cu 3py 0.001480 0.001012 0.062254 0.055472 -0.009230 -0.059426 0Cu 1dz2 -0.059301 0.005615 0.028564 -0.047864 0.000877 0.048835 0Cu 1dxz -0.036058 -0.018657 -0.020642 0.047609 0.004959 -0.007157 0Cu 1dyz 0.008988 -0.013434 0.011584 0.025008 0.009552 0.004852 0Cu 1dx2y2 -0.029872 0.044142 0.020171 0.047095 0.006309 0.000292 0Cu 1dxy -0.009769 0.020726 -0.083380 -0.014507 -0.024510 -0.008501 0Cu 2dz2 0.076541 -0.005612 -0.040466 0.068575 -0.000921 -0.061663 0Cu 2dxz 0.052435 0.024249 0.028424 -0.073090 -0.003665 0.008583 0Cu 2dyz -0.030859 0.026547 -0.025581 -0.027241 -0.012615 0.009382 0Cu 2dx2y2 0.041165 -0.060003 -0.032444 -0.059802 -0.010604 -0.000701 0Cu 2dxy 0.005787 -0.028754 0.115084 0.022761 0.031265 0.016628 0Cu 3dz2 -0.021122 -0.035870 0.018498 -0.077515 -0.010013 -0.014375 0Cu 3dxz -0.043367 -0.050385 -0.004594 0.056517 0.020146 0.026067 0Cu 3dyz 0.065852 -0.049621 0.069249 -0.072157 0.004998 -0.125120 0Cu 3dx2y2 0.001006 0.079452 0.045196 0.023525 0.007611 -0.030278 0Cu 3dxy 0.019909 0.043216 -0.050106 -0.018380 0.001551 -0.094066 0Cu 4pz 0.165787 0.086158 -0.081099 -0.026165 -0.232984 0.676378 0Cu 4px 0.046001 -0.090477 -0.093260 -0.110888 -0.382729 0.016000 0Cu 4py -0.063439 -0.249667 0.117886 -0.070988 0.727843 0.412247 0Cu 4dz2 -0.377110 -0.389208 0.088592 0.053593 0.157902 0.005882 0Cu 4dxz -0.142655 -0.658723 0.074590 -0.052936 0.039079 0.477401 0Cu 4dyz -0.154957 -0.017041 0.052984 0.075070 -0.032989 -0.530388 0Cu 4dx2y2 0.018085 1.137480 -0.166803 -0.044504 -0.202502 -0.415862 0Cu 4dxy -0.071298 0.343132 0.025814 0.012396 0.038143 -0.160047 0Cu 1f0 0.000357 0.000355 0.002457 -0.000138 0.000460 0.001709 0Cu 1f+1 0.000318 -0.000031 0.000782 -0.002182 -0.001741 -0.001719 0Cu 1f-1 0.001834 0.000995 0.001835 -0.003012 -0.003857 0.001104 0Cu 1f+2 0.001377 -0.000429 0.000326 0.005912 0.001462 -0.000496 0Cu 1f-2 0.001134 0.000583 0.004416 -0.000327 -0.001911 0.002460 0Cu 1f+3 -0.001549 0.000162 -0.003193 -0.001441 -0.001576 -0.003167 0Cu 1f-3 0.000643 0.000525 0.001696 0.001805 -0.002095 -0.000368 1Cu 1s 0.002539 0.008593 -0.003078 -0.003386 0.001847 -0.001211 1Cu 2s 0.001372 0.004273 -0.000844 -0.000548 0.001387 -0.000735 1Cu 3s 0.037034 0.124625 -0.043559 -0.047174 0.027631 -0.017780 1Cu 4s -0.052800 -0.182072 0.051125 0.060261 -0.039408 0.028125 1Cu 5s 0.154454 0.475296 0.123090 -0.146788 0.099900 -0.039515 1Cu 6s 0.041852 -0.027116 -0.040369 0.057990 0.217271 0.087802 1Cu 1pz 0.001792 -0.006859 -0.010370 0.008132 0.003289 -0.002206 1Cu 1px 0.004584 0.017352 0.005684 0.005101 0.007151 0.002786 1Cu 1py -0.000219 -0.000020 -0.007720 -0.007986 -0.001519 -0.007733 1Cu 2pz -0.007771 0.027715 0.040855 -0.034615 -0.011710 0.006020 1Cu 2px -0.018842 -0.070808 -0.022902 -0.020070 -0.028370 -0.012033 1Cu 2py 0.000827 0.000300 0.032601 0.031519 0.002876 0.030173 1Cu 3pz 0.015953 -0.052095 -0.072105 0.077262 0.013071 -0.002559 1Cu 3px 0.035730 0.135917 0.042159 0.033570 0.057150 0.029865 1Cu 3py 0.000125 0.000781 -0.071317 -0.057163 0.007330 -0.054345 1Cu 1dz2 0.062332 0.001346 0.020033 -0.049064 0.002439 -0.037131 1Cu 1dxz 0.043408 0.041533 -0.024845 0.040752 -0.006881 0.012495 1Cu 1dyz -0.010518 0.022838 0.011219 0.021109 -0.014938 -0.018423 1Cu 1dx2y2 0.028357 -0.068890 0.018667 0.047981 -0.016036 0.004310 1Cu 1dxy 0.003592 -0.033264 -0.072980 -0.007196 0.038132 0.011027 1Cu 2dz2 -0.079452 0.001000 -0.029196 0.069110 -0.003385 0.048091 1Cu 2dxz -0.061212 -0.050920 0.032865 -0.064234 0.007576 -0.016430 1Cu 2dyz 0.032474 -0.035938 -0.026568 -0.021560 0.021194 0.018325 1Cu 2dx2y2 -0.040549 0.086141 -0.028909 -0.058857 0.023470 -0.005312 1Cu 2dxy 0.001928 0.043018 0.099515 0.013095 -0.049959 -0.016583 1Cu 3dz2 0.017311 0.032528 0.017342 -0.077176 0.014723 -0.043009 1Cu 3dxz 0.046933 0.065950 -0.009828 0.049209 -0.025616 -0.013218 1Cu 3dyz -0.070968 0.044323 0.080397 -0.078747 -0.015347 -0.054166 1Cu 3dx2y2 -0.000993 -0.089926 0.045297 0.020872 -0.018661 0.007323 1Cu 3dxy -0.025092 -0.048600 -0.033570 -0.015572 0.003425 0.024556 1Cu 4pz 0.173375 0.114735 0.157027 -0.015774 -0.230352 0.745971 1Cu 4px 0.044664 -0.176624 0.031534 0.042167 -0.409197 0.051911 1Cu 4py -0.064871 -0.247308 0.038209 0.201095 0.723542 0.409381 1Cu 4dz2 0.395340 0.446262 0.026279 -0.013082 -0.185545 -0.211378 1Cu 4dxz 0.171654 0.740538 -0.022383 -0.106606 -0.040920 -0.411457 1Cu 4dyz 0.148164 0.041009 0.104151 0.059684 -0.023858 0.011926 1Cu 4dx2y2 -0.073029 -1.245478 -0.060180 0.053281 0.224116 0.332295 1Cu 4dxy 0.055301 -0.355512 0.034335 0.013456 -0.059234 -0.052352 1Cu 1f0 -0.000009 -0.000991 -0.002011 0.000390 0.000810 0.001610 1Cu 1f+1 0.000524 0.001255 -0.001377 0.001950 -0.001917 -0.000962 1Cu 1f-1 0.001893 0.001072 -0.002517 0.002231 -0.003939 -0.000322 1Cu 1f+2 0.001428 0.000221 -0.000119 -0.005701 0.002571 0.000168 1Cu 1f-2 0.000880 0.001099 -0.004338 -0.000028 -0.001007 0.003732 1Cu 1f+3 -0.001013 0.002133 0.002332 0.001040 -0.002306 -0.003714 1Cu 1f-3 0.000793 0.001431 -0.002192 -0.002264 -0.001516 -0.000835 2C 1s 0.000912 -0.001511 0.002854 0.000990 0.005617 0.002249 2C 2s 0.003606 -0.005142 0.009112 0.003705 0.018309 0.010229 2C 3s -0.091258 0.031778 -0.067926 -0.040244 0.001076 -0.251385 2C 4s 0.432133 -0.207979 -0.094229 0.089092 -0.098568 1.492012 2C 5s 0.022757 0.726293 -0.275577 -1.205203 -1.430842 -1.334265 2C 1pz -0.037855 0.027313 0.027491 0.011424 0.064684 -0.019767 2C 1px 0.053002 -0.111143 -0.149776 -0.053430 0.009811 0.004252 2C 1py -0.008244 -0.012847 -0.058581 -0.017267 -0.035462 -0.047904 2C 2pz 0.205846 -0.146212 -0.081618 0.157167 0.030534 0.860292 2C 2px -0.029794 0.040928 0.076301 -0.037116 -0.209087 -0.196698 2C 2py 0.388310 -0.348898 0.093260 0.078781 0.666438 1.321299 2C 3pz 0.050547 0.217991 -0.119563 -0.253597 -0.478058 -0.261181 2C 3px -0.028008 -0.027417 0.082537 -0.126204 -0.108599 -0.109690 2C 3py -0.020767 0.084608 -0.024441 -0.205764 -0.159899 -0.125549 2C 1dz2 0.038360 -0.124336 -0.129089 -0.031736 0.035169 0.049285 2C 1dxz -0.046346 0.157355 0.134511 0.034144 0.031757 0.070910 2C 1dyz 0.021132 -0.059089 -0.029508 0.001232 0.140406 0.051070 2C 1dx2y2 0.013541 -0.027423 -0.113629 -0.052713 -0.050108 -0.039419 2C 1dxy -0.095053 0.199570 0.261779 0.077969 0.084101 0.008251 2C 2dz2 0.040431 0.006196 -0.077755 0.044839 -0.096979 0.124033 2C 2dxz 0.000745 -0.075376 0.072063 0.004126 0.072222 0.049957 2C 2dyz 0.086491 -0.002445 0.088484 0.072879 -0.027298 0.378044 2C 2dx2y2 -0.150856 0.234920 0.146615 0.018556 -0.316598 -0.450912 2C 2dxy 0.036910 -0.155892 -0.209129 -0.012866 -0.249373 -0.107119 2C 1f0 0.008337 0.042904 0.105573 0.041837 0.151774 0.110416 2C 1f+1 0.057737 -0.106982 -0.039727 0.024290 0.115518 0.163336 2C 1f-1 0.019311 -0.091813 -0.132306 -0.075857 -0.132409 -0.060593 2C 1f+2 -0.000456 -0.096704 -0.002873 -0.094973 0.068981 -0.031014 2C 1f-2 -0.060083 0.129938 0.134378 0.106153 -0.011504 -0.007022 2C 1f+3 -0.076941 0.098905 0.158438 0.001357 -0.022666 -0.011045 2C 1f-3 0.005114 -0.029411 0.046782 -0.108411 0.043414 0.123486 3C 1s 0.001969 -0.000109 -0.000973 0.001959 -0.004075 0.005885 3C 2s 0.006480 0.000168 -0.002646 0.006142 -0.015485 0.018773 3C 3s 0.038730 0.011332 0.065045 -0.131884 0.316473 -0.069693 3C 4s -0.137458 0.141972 -0.275527 0.088565 -1.375012 0.057881 3C 5s -0.516648 0.168928 -0.279764 -0.247598 1.138868 -1.093186 3C 1pz 0.040128 0.013650 0.031006 -0.083994 0.079005 -0.056392 3C 1px -0.110789 -0.027956 -0.040824 0.120074 -0.012781 0.004389 3C 1py -0.056484 -0.024030 -0.034299 0.085048 -0.065224 -0.023688 3C 2pz 0.278924 0.255979 -0.113511 -0.069061 -1.102952 0.527162 3C 2px 0.153533 0.126198 -0.140813 -0.236759 -0.554580 0.318311 3C 2py 0.101049 -0.017147 0.198338 -0.091990 0.681807 -0.023406 3C 3pz -0.097842 0.045499 -0.030744 -0.002465 0.087677 -0.124607 3C 3px -0.012564 -0.099307 -0.110263 -0.125030 0.071334 -0.012573 3C 3py 0.181320 -0.053774 0.053251 0.026695 -0.232535 0.387213 3C 1dz2 -0.162383 -0.063629 -0.066920 0.244516 -0.081230 0.041833 3C 1dxz 0.154673 0.056248 0.059068 -0.167973 0.034599 -0.003366 3C 1dyz 0.025495 0.030285 0.009076 -0.071481 0.046162 -0.138055 3C 1dx2y2 0.056265 0.009309 0.019041 -0.043236 0.084443 -0.019374 3C 1dxy -0.128467 -0.099410 -0.032813 0.126754 -0.023090 -0.005690 3C 2dz2 0.282774 0.177851 0.051420 -0.289868 -0.112109 0.189912 3C 2dxz -0.022462 -0.007017 -0.061101 0.103100 -0.371341 0.252586 3C 2dyz 0.063375 -0.016823 0.073507 -0.094180 0.307334 0.077755 3C 2dx2y2 -0.044634 -0.088648 0.067599 0.040250 0.145146 -0.051485 3C 2dxy -0.079492 0.020544 0.056167 0.158853 0.180817 -0.072056 3C 1f0 -0.030476 0.025800 0.064595 0.091946 -0.116911 0.112888 3C 1f+1 0.080425 0.049168 -0.019878 -0.130960 -0.037977 -0.022468 3C 1f-1 0.128942 0.054444 0.091620 -0.063133 -0.041236 0.110614 3C 1f+2 0.093556 0.010906 -0.016697 -0.099034 -0.018807 0.033495 3C 1f-2 -0.104298 -0.066746 -0.131824 0.115740 -0.010398 0.070619 3C 1f+3 -0.085441 -0.057610 -0.087475 0.080625 -0.104690 0.031875 3C 1f-3 -0.018559 -0.033932 0.066481 -0.012208 0.152709 -0.127564 4C 1s -0.001690 -0.000675 -0.001163 0.001667 0.000654 -0.004056 4C 2s -0.005745 -0.001427 -0.004246 0.003585 0.000531 -0.014809 4C 3s 0.060041 0.047681 0.081073 0.087002 -0.197264 0.066177 4C 4s -0.251493 -0.013347 -0.257050 -0.674642 0.573619 -0.508539 4C 5s -0.072865 -0.265607 0.307471 -0.049807 0.505270 0.094311 4C 1pz -0.032136 0.052765 -0.017871 -0.012725 -0.133204 -0.139004 4C 1px -0.014459 -0.014204 0.007006 -0.037589 -0.055803 -0.065180 4C 1py 0.002350 -0.001658 0.014517 -0.010892 0.006139 -0.025470 4C 2pz 0.455342 -0.459992 -0.128795 0.010667 0.488979 1.506419 4C 2px -0.087902 0.323805 0.416345 0.171170 0.206960 0.343936 4C 2py 0.120464 -0.042512 0.042758 0.058684 0.037197 0.656040 4C 3pz -0.077692 0.285444 -0.250839 -1.315158 -0.995566 -1.460807 4C 3px -0.097919 0.942045 0.029128 0.122344 -0.113611 -0.184378 4C 3py 0.024927 0.551845 -0.081547 -0.678899 -0.779976 -0.753117 4C 1dz2 0.114719 -0.142126 -0.009742 -0.009382 0.142985 0.197680 4C 1dxz -0.029863 0.079365 0.064092 0.033181 0.084602 0.170874 4C 1dyz -0.085681 0.090781 0.038292 0.027991 -0.075033 -0.044793 4C 1dx2y2 -0.033199 0.045771 0.149960 0.059024 0.192084 0.170525 4C 1dxy 0.143579 -0.140277 -0.173687 -0.002687 0.026319 0.028393 4C 2dz2 -0.097424 0.011522 -0.318244 -0.111628 -0.505496 -0.889844 4C 2dxz -0.379050 0.597934 0.738998 0.214542 -0.431153 -0.861312 4C 2dyz -0.051808 0.195630 0.259129 -0.039675 -0.023652 -0.319820 4C 2dx2y2 0.004260 0.042825 -0.016384 -0.056257 0.295759 0.422975 4C 2dxy -0.113343 -0.054283 0.119021 -0.106262 0.072332 -0.013620 4C 1f0 0.124590 -0.256244 -0.202190 -0.090633 0.049483 0.021338 4C 1f+1 -0.112398 0.214271 0.248083 0.120702 0.029281 -0.055152 4C 1f-1 -0.045793 0.151427 0.115983 0.025842 -0.080853 0.004530 4C 1f+2 -0.000602 0.044418 0.142812 0.062181 0.227868 0.244999 4C 1f-2 0.038825 -0.096746 -0.121814 -0.017388 -0.040761 0.031314 4C 1f+3 0.087516 -0.236355 -0.246979 -0.027932 -0.049272 0.006504 4C 1f-3 -0.009428 -0.046398 -0.102267 -0.004201 -0.137083 -0.179833 5C 1s 0.000553 -0.001175 0.001250 0.000082 0.005195 0.000440 5C 2s 0.001114 -0.003622 0.003363 -0.000533 0.018428 0.000010 5C 3s -0.130014 -0.079405 -0.037591 0.190980 -0.203169 -0.098871 5C 4s 0.403171 0.390944 0.126678 -0.788935 1.022454 0.183767 5C 5s 0.055980 -0.186528 -0.072652 0.750278 -0.340679 0.619145 5C 1pz 0.011728 0.012289 0.012309 0.010842 0.003661 0.009384 5C 1px -0.020348 -0.025343 -0.031000 -0.009598 0.011211 0.007410 5C 1py 0.049239 0.027509 0.003093 -0.018884 -0.122690 0.120265 5C 2pz -0.207952 -0.012622 -0.234989 0.171027 -0.531994 0.042831 5C 2px 0.471104 0.214720 0.045502 -0.453894 -0.276641 0.106819 5C 2py -0.086478 -0.233652 0.242994 0.004885 1.350847 -0.503209 5C 3pz -0.404086 -0.159262 -0.248136 0.076977 0.496622 -0.314687 5C 3px 0.210782 0.702870 0.258170 -0.049919 0.475719 -0.734871 5C 3py 0.507416 0.097792 0.322460 0.018769 -1.178025 0.510263 5C 1dz2 0.036356 -0.037794 0.005208 -0.107013 0.231584 -0.208196 5C 1dxz -0.237936 -0.021762 -0.028774 0.153467 0.068672 -0.074261 5C 1dyz 0.046727 0.038986 0.022273 0.020716 -0.070356 0.051939 5C 1dx2y2 -0.056009 -0.020585 0.020359 0.045454 0.171307 -0.115674 5C 1dxy -0.156310 -0.051897 -0.031029 0.079208 0.002342 0.077630 5C 2dz2 -0.045234 0.039021 0.025622 0.221006 -0.253258 0.050366 5C 2dxz -0.081641 -0.294083 -0.015045 0.226743 0.101381 -0.008301 5C 2dyz 0.144135 0.001374 0.021619 -0.322087 0.000225 -0.057527 5C 2dx2y2 0.618309 0.391622 -0.038375 -0.850203 -0.727891 0.471214 5C 2dxy -0.383139 0.009317 -0.214560 0.472339 -0.451387 0.090763 5C 1f0 0.200909 0.081701 0.064794 -0.193296 0.135267 -0.016641 5C 1f+1 -0.212906 -0.122147 0.001081 0.207762 0.080098 -0.044448 5C 1f-1 -0.030159 -0.015497 -0.009842 0.102043 -0.165489 0.162456 5C 1f+2 -0.032177 -0.050261 -0.001374 0.093824 -0.021694 0.056310 5C 1f-2 0.169542 0.108410 0.042930 -0.154533 -0.097103 0.097637 5C 1f+3 0.209804 0.066695 0.128367 -0.190339 0.144784 -0.133342 5C 1f-3 0.125826 0.071586 0.075961 -0.155514 -0.007905 -0.072070 6C 1s -0.000401 0.000171 0.000444 -0.000592 -0.005452 -0.001141 6C 2s -0.000611 0.001296 0.000731 -0.003026 -0.018912 -0.001608 6C 3s 0.123006 0.030664 -0.011282 0.198713 0.171468 0.161480 6C 4s -0.328617 0.026078 0.043887 -0.866430 -0.865226 -0.269931 6C 5s -0.097288 -0.095281 -0.098413 0.768805 0.256264 -0.318601 6C 1pz 0.009306 0.008465 -0.012813 -0.010305 0.005195 -0.009942 6C 1px -0.021395 -0.030848 0.032615 0.012356 0.006866 -0.003739 6C 1py 0.056959 0.050785 -0.007752 -0.004294 -0.123764 0.165979 6C 2pz -0.126132 0.143646 0.178162 -0.226168 -0.534385 0.108493 6C 2px 0.534312 0.356525 -0.096346 0.366472 -0.366722 0.131348 6C 2py -0.226103 -0.538597 -0.114082 0.199463 1.388307 -0.677354 6C 3pz -0.448745 -0.377604 0.223013 0.026252 0.422341 -0.830449 6C 3px 0.165480 0.540510 -0.331849 0.093186 0.468668 -1.088581 6C 3py 0.567438 0.522174 -0.348425 -0.223540 -1.026170 1.334403 6C 1dz2 -0.032496 0.057370 -0.000283 -0.136985 -0.216839 0.236586 6C 1dxz 0.242810 0.041798 -0.046998 0.136857 -0.085444 0.072986 6C 1dyz -0.040198 -0.031014 0.031016 0.032813 0.065221 -0.021055 6C 1dx2y2 0.065426 0.049141 0.003779 0.014069 -0.182894 0.097522 6C 1dxy 0.164637 0.072408 -0.046228 0.077369 -0.007688 -0.080922 6C 2dz2 0.043145 -0.109993 0.047512 0.229919 0.202375 -0.011429 6C 2dxz 0.117953 0.302829 -0.015833 0.201690 -0.129061 0.169524 6C 2dyz -0.181634 -0.097527 0.020325 -0.303299 0.039864 -0.093160 6C 2dx2y2 -0.712134 -0.475062 0.040954 -0.668655 0.872420 -0.796803 6C 2dxy 0.350289 -0.009049 -0.201228 0.516071 0.406431 -0.335765 6C 1f0 0.196226 0.091504 -0.057540 0.203807 0.113086 -0.048135 6C 1f+1 -0.236785 -0.151716 0.019389 -0.186922 0.112839 -0.064747 6C 1f-1 -0.030222 -0.017783 0.007759 -0.127070 -0.154316 0.191765 6C 1f+2 -0.030614 -0.056030 0.007064 -0.092275 -0.006743 0.074976 6C 1f-2 0.178713 0.117700 -0.052202 0.130486 -0.111253 0.123715 6C 1f+3 0.210100 0.098146 -0.133204 0.211573 0.138985 -0.192599 6C 1f-3 0.126053 0.064012 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-0.008566 -0.027786 0.036373 32O 1f0 -0.001379 -0.000652 -0.002744 -0.002139 -0.004301 -0.005175 32O 1f+1 0.000682 0.001541 -0.000093 0.002325 0.004002 -0.000627 32O 1f-1 -0.000295 -0.002146 -0.000945 -0.000515 -0.006236 -0.005967 32O 1f+2 0.000988 0.001962 0.003000 0.001077 0.000092 0.000871 32O 1f-2 -0.000590 -0.000365 -0.001254 -0.004599 -0.002241 -0.000752 32O 1f+3 -0.001987 0.002437 -0.000731 0.001883 0.001035 -0.002903 32O 1f-3 -0.000049 0.001207 -0.003401 0.000845 0.003718 -0.000525 33O 1s -0.004628 -0.004098 0.009294 -0.018564 0.006044 0.024470 33O 2s -0.014330 -0.018191 0.036221 -0.064372 0.025001 0.086252 33O 3s 0.063579 0.219765 -0.366090 0.478459 -0.279222 -0.716080 33O 4s 0.148191 -0.851067 1.254135 -0.830311 0.963732 1.649310 33O 5s 0.472177 0.259498 -0.329855 1.831213 -1.168904 -1.290873 33O 1pz 0.075536 -0.140048 0.091157 -0.021960 0.017202 0.166782 33O 1px 0.091803 -0.004804 0.037559 0.061156 -0.159459 0.040189 33O 1py -0.055434 0.067062 -0.073738 -0.046295 0.011655 0.150435 33O 2pz -0.064390 0.160457 -0.022170 0.105216 0.172180 -0.199701 33O 2px -0.346621 0.257377 -0.387818 -0.219960 0.168373 -0.243406 33O 2py 0.152208 -0.237744 0.248547 0.128589 -0.053460 -0.320240 33O 3pz 0.167928 -0.498356 0.112187 -0.061315 0.163532 0.556016 33O 3px 0.094191 0.041200 0.002271 -0.361610 0.190518 0.246833 33O 3py -0.107852 -0.295297 0.133114 -0.106563 0.225149 0.438483 33O 1dz2 -0.000049 -0.001999 0.003257 0.008789 -0.001668 -0.007853 33O 1dxz -0.003428 -0.001988 -0.001665 -0.001378 0.007608 -0.000825 33O 1dyz -0.008868 0.013594 -0.017035 0.003598 -0.001331 -0.007930 33O 1dx2y2 -0.007307 0.009398 -0.005334 0.002166 -0.003038 -0.001074 33O 1dxy 0.004937 -0.005749 0.003047 0.001936 -0.004704 0.000343 33O 2dz2 -0.134269 0.163561 -0.166506 -0.064322 0.117599 -0.032972 33O 2dxz -0.011605 -0.012862 0.021149 -0.009980 -0.055353 -0.042470 33O 2dyz 0.013795 -0.091288 0.064213 0.051610 -0.018319 -0.072749 33O 2dx2y2 0.065040 -0.077005 0.074784 0.081626 -0.079682 0.010281 33O 2dxy -0.100301 0.244213 -0.247504 -0.051224 -0.017583 0.030148 33O 1f0 0.006383 0.002109 0.001999 0.004930 -0.014146 -0.002940 33O 1f+1 -0.027809 0.025993 -0.024265 -0.011452 0.002239 -0.014451 33O 1f-1 0.000011 -0.006599 0.009248 0.009681 0.010946 0.002141 33O 1f+2 0.001048 -0.001176 0.000395 0.000505 0.018884 0.011255 33O 1f-2 0.017262 -0.022773 0.020099 0.003602 0.004412 0.000998 33O 1f+3 -0.005137 -0.005654 0.009251 0.002172 0.005578 -0.008421 33O 1f-3 0.026490 -0.041075 0.037698 0.007808 0.012354 0.004248 34O 1s -0.000486 0.014918 0.013167 0.002442 -0.022821 0.009254 34O 2s 0.002920 0.054636 0.045347 0.012556 -0.082614 0.037732 34O 3s -0.125802 -0.479146 -0.341956 -0.186408 0.730206 -0.412540 34O 4s 0.821317 1.220057 0.588000 0.908561 -1.885418 1.428019 34O 5s 0.054203 -0.852963 -0.601324 0.125844 1.652286 -1.518779 34O 1pz -0.103723 0.014677 0.052415 -0.122107 -0.060107 -0.031017 34O 1px 0.018670 0.111394 0.016955 -0.013629 -0.119666 0.167108 34O 1py -0.144469 -0.120545 0.036796 -0.030965 0.128274 0.116081 34O 2pz 0.252570 0.025276 -0.125232 0.313676 0.172746 0.011286 34O 2px 0.342797 -0.002493 -0.051518 0.390915 -0.067280 0.002547 34O 2py 0.277703 0.218814 -0.123076 0.059287 -0.164933 -0.378443 34O 3pz 0.088776 0.419977 -0.005768 0.023301 -0.363244 0.252751 34O 3px 0.173608 0.491654 -0.131706 0.001559 -0.146298 -0.172249 34O 3py -0.394237 -0.546398 0.031004 0.113039 0.742865 -0.128398 34O 1dz2 0.011678 0.009083 0.002747 0.004915 -0.008833 0.003799 34O 1dxz -0.010365 -0.005354 0.002076 -0.009776 0.001907 0.005544 34O 1dyz 0.010429 0.005476 0.000055 0.013290 -0.007759 0.005254 34O 1dx2y2 -0.005208 -0.005874 0.003063 -0.002910 0.000581 -0.008211 34O 1dxy -0.005415 0.000955 0.006810 -0.004181 -0.005524 0.005212 34O 2dz2 -0.032633 -0.018744 0.022622 -0.038924 -0.018890 0.012381 34O 2dxz 0.230479 0.134869 -0.064296 0.268154 0.044148 0.063283 34O 2dyz 0.034093 0.017063 0.003346 0.028065 -0.070254 0.057961 34O 2dx2y2 0.149614 0.075401 -0.066072 0.102019 -0.050367 -0.053727 34O 2dxy 0.172134 0.077445 -0.117330 0.132320 0.041285 -0.193134 34O 1f0 0.034118 0.013793 -0.007051 0.025715 -0.006579 0.003782 34O 1f+1 0.006931 0.003304 -0.000235 -0.003419 0.000962 -0.008322 34O 1f-1 0.000585 0.000389 -0.003104 -0.005047 -0.011627 0.003834 34O 1f+2 -0.043949 -0.016501 0.010903 -0.035676 0.010412 -0.023899 34O 1f-2 -0.008774 -0.006749 0.001664 -0.011027 -0.001631 -0.015013 34O 1f+3 0.008411 -0.001135 -0.009127 0.006342 0.010693 -0.025158 34O 1f-3 0.036711 0.019984 -0.010664 0.015551 -0.021339 -0.006299 35O 1s 0.012042 0.004368 -0.003524 0.008177 -0.002493 0.005784 35O 2s 0.041931 0.015746 -0.013154 0.028342 -0.003336 0.022153 35O 3s -0.325948 -0.127481 0.112745 -0.226383 -0.078684 -0.224127 35O 4s 0.607420 0.289684 -0.292897 0.430325 0.632759 0.643997 35O 5s -0.755742 -0.015141 -0.276612 0.070305 -0.512327 -0.339404 35O 1pz -0.053631 0.252301 -0.263185 -0.068343 0.013923 0.187729 35O 1px 0.038870 -0.023299 0.071851 -0.004598 0.128520 0.034615 35O 1py 0.111530 0.005554 0.017475 -0.007101 0.029997 0.070089 35O 2pz 0.164942 -0.599493 0.642744 0.197620 0.007525 -0.370311 35O 2px -0.060468 0.058795 -0.203905 0.065491 -0.004986 0.077261 35O 2py -0.240335 0.080587 -0.112261 0.043489 0.067029 -0.079000 35O 3pz 0.080688 0.412134 -0.013598 -0.148771 0.290640 0.624547 35O 3px 0.048418 0.179206 0.091019 0.049296 -0.022770 0.243013 35O 3py 0.243793 0.299540 -0.021301 -0.142488 0.253700 0.300893 35O 1dz2 0.001964 -0.004104 0.004475 -0.003827 0.004335 -0.005285 35O 1dxz -0.004375 0.001349 -0.001765 -0.004631 0.002196 -0.002969 35O 1dyz -0.000630 -0.001457 0.007362 -0.001917 -0.005506 -0.005195 35O 1dx2y2 -0.005527 0.006162 -0.012638 -0.002012 -0.002997 0.000525 35O 1dxy 0.002504 -0.013822 0.009931 -0.001201 -0.012216 -0.011884 35O 2dz2 0.022383 -0.063318 0.055828 0.011738 -0.032589 -0.080165 35O 2dxz 0.118015 -0.246342 0.254467 0.099223 0.004107 -0.102726 35O 2dyz 0.062779 -0.140978 0.161790 0.075416 -0.046227 -0.074265 35O 2dx2y2 0.061865 -0.081004 0.075753 -0.004091 -0.092427 0.037317 35O 2dxy -0.084698 0.141480 -0.150869 -0.023861 0.111475 0.020640 35O 1f0 0.011939 -0.024902 0.019748 0.007213 -0.009162 -0.020496 35O 1f+1 -0.003712 0.000807 -0.001004 -0.004668 -0.019740 -0.008878 35O 1f-1 -0.007965 0.006764 -0.010028 -0.003696 0.008699 -0.000569 35O 1f+2 0.000446 0.001659 0.003313 -0.001242 -0.011174 0.019544 35O 1f-2 -0.003815 0.015239 -0.017264 -0.007707 0.023198 0.024006 35O 1f+3 0.020136 -0.025880 0.031530 0.004405 -0.035173 -0.014860 35O 1f-3 -0.010326 0.020331 -0.020653 -0.005376 0.003001 0.006766 510 511 512 513 514 515 3.40830 3.44345 3.44992 3.50422 3.50696 3.50945 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000223 0.008236 0.000983 -0.003376 -0.006451 0.002180 0Cu 2s 0.000221 0.001118 0.000411 -0.001764 -0.002317 0.000317 0Cu 3s -0.002660 0.114569 0.014131 -0.049228 -0.092308 0.030404 0Cu 4s 0.002307 -0.130300 -0.019529 0.064486 0.108420 -0.031643 0Cu 5s -0.092264 -0.483412 0.001783 -0.050419 -0.012057 -0.048533 0Cu 6s 0.037582 -0.073390 -0.045077 -0.048325 -0.137012 0.044693 0Cu 1pz -0.007996 -0.008006 0.004208 0.004444 0.006627 -0.006661 0Cu 1px -0.003953 0.020424 0.002673 0.001599 0.000797 -0.003246 0Cu 1py -0.001707 0.008344 -0.000825 -0.000434 0.005504 0.004390 0Cu 2pz 0.032102 0.031843 -0.017325 -0.017064 -0.030918 0.025518 0Cu 2px 0.015570 -0.079508 -0.010735 -0.006364 -0.005194 0.013563 0Cu 2py 0.006916 -0.032983 0.002799 0.001123 -0.021729 -0.022536 0Cu 3pz -0.064696 -0.054367 0.033870 0.022845 0.084582 -0.043281 0Cu 3px -0.027186 0.123092 0.020900 0.009855 0.022752 -0.029484 0Cu 3py -0.014517 0.058454 -0.002797 0.004981 0.042526 0.073122 0Cu 1dz2 -0.014997 -0.008844 -0.073147 0.114506 -0.032667 0.009201 0Cu 1dxz -0.006019 0.001695 0.019778 0.063977 0.025230 0.033254 0Cu 1dyz 0.028412 0.010615 -0.144299 -0.015389 0.030888 0.033777 0Cu 1dx2y2 -0.010926 0.011913 -0.024970 0.088142 0.040268 -0.000284 0Cu 1dxy 0.009611 -0.005178 -0.055926 0.021350 -0.017797 0.054426 0Cu 2dz2 0.015793 0.014623 0.090167 -0.159778 0.054427 -0.004807 0Cu 2dxz 0.009341 -0.000478 -0.025781 -0.090237 -0.046325 -0.051143 0Cu 2dyz -0.052644 -0.014808 0.170400 0.037857 -0.036098 -0.028299 0Cu 2dx2y2 0.015316 -0.020525 0.030813 -0.122268 -0.056981 0.004741 0Cu 2dxy -0.019529 0.003872 0.064876 -0.025728 0.030689 -0.081685 0Cu 3dz2 0.108439 0.002238 -0.063384 0.082205 -0.059158 -0.006272 0Cu 3dxz -0.018922 0.003374 0.018068 0.003226 0.069060 0.025796 0Cu 3dyz 0.311893 0.031659 -0.162825 0.016746 -0.037065 -0.025512 0Cu 3dx2y2 0.031696 0.012125 -0.032861 0.040924 0.010419 -0.021250 0Cu 3dxy 0.123015 0.019490 -0.070408 0.037530 -0.030098 0.076049 0Cu 4pz 0.332327 -0.086671 0.032535 0.110466 0.185836 0.310512 0Cu 4px 0.085114 0.175676 -0.032781 0.041327 0.062666 0.066140 0Cu 4py 0.105464 -0.116750 0.108336 -0.129502 -0.304919 0.222443 0Cu 4dz2 0.372248 -0.066546 -0.067671 -0.227603 0.156789 0.073545 0Cu 4dxz -0.030721 -0.262701 0.183122 -0.181545 -0.257827 -0.050524 0Cu 4dyz 0.808494 0.146398 -0.400711 -0.053967 -0.149985 0.127193 0Cu 4dx2y2 0.080132 0.306274 -0.147577 -0.228542 -0.128840 0.026724 0Cu 4dxy 0.349272 0.073724 -0.199291 -0.105031 0.002851 -0.327786 0Cu 1f0 -0.000060 -0.000107 0.001449 0.002509 0.001927 0.000997 0Cu 1f+1 0.000658 0.000245 -0.002353 -0.001946 0.003660 -0.002396 0Cu 1f-1 -0.003476 -0.000112 0.002367 0.001718 0.001060 0.000258 0Cu 1f+2 0.001621 0.001723 0.000749 0.004709 0.000942 -0.001057 0Cu 1f-2 0.002233 0.000580 -0.003823 -0.002463 -0.000977 -0.001684 0Cu 1f+3 -0.001465 0.000394 -0.000556 -0.002148 0.001689 -0.002855 0Cu 1f-3 -0.001608 0.000185 0.002836 0.002752 0.002953 0.003914 1Cu 1s -0.000927 0.008132 -0.000037 -0.001917 0.006627 -0.002833 1Cu 2s -0.000035 0.000844 -0.000089 -0.001221 0.002228 -0.000637 1Cu 3s -0.012696 0.112677 -0.000641 -0.028318 0.094566 -0.039881 1Cu 4s 0.017034 -0.126383 0.003083 0.039802 -0.110605 0.044572 1Cu 5s -0.109316 -0.492422 -0.020626 -0.044517 0.014435 0.024329 1Cu 6s 0.112262 -0.088226 0.046336 -0.014179 0.143499 -0.050577 1Cu 1pz 0.008041 0.008131 0.005322 -0.003547 0.006372 -0.004054 1Cu 1px 0.007470 -0.021513 0.001464 -0.001178 0.001526 -0.003144 1Cu 1py -0.002824 -0.008277 -0.000913 0.000724 0.004393 0.005530 1Cu 2pz -0.033885 -0.032328 -0.021733 0.013137 -0.029816 0.015626 1Cu 2px -0.030170 0.083911 -0.006000 0.004438 -0.008139 0.013340 1Cu 2py 0.010690 0.032812 0.003057 -0.002309 -0.017497 -0.026750 1Cu 3pz 0.073163 0.055418 0.041382 -0.013615 0.081719 -0.031652 1Cu 3px 0.059073 -0.132023 0.013228 -0.004387 0.028163 -0.031054 1Cu 3py -0.016926 -0.058443 -0.002587 -0.002246 0.037340 0.077329 1Cu 1dz2 -0.039195 -0.009031 0.057982 0.123475 0.023738 0.005440 1Cu 1dxz -0.001108 0.002972 -0.023653 0.061009 -0.028394 -0.032008 1Cu 1dyz 0.023205 0.002895 0.134098 -0.004336 -0.026853 -0.011435 1Cu 1dx2y2 -0.009462 0.010737 0.018191 0.082392 -0.047874 0.011573 1Cu 1dxy 0.016996 -0.009681 0.050904 0.027634 0.018166 -0.053808 1Cu 2dz2 0.046952 0.014612 -0.065462 -0.168947 -0.041146 -0.011695 1Cu 2dxz 0.002652 -0.001469 0.030391 -0.085016 0.050872 0.046088 1Cu 2dyz -0.050202 -0.005269 -0.147931 0.029527 0.028962 0.006041 1Cu 2dx2y2 0.014160 -0.019986 -0.020394 -0.112798 0.065933 -0.019789 1Cu 2dxy -0.030437 0.008925 -0.054936 -0.031761 -0.030731 0.083310 1Cu 3dz2 0.103724 -0.000939 0.033219 0.080092 0.054133 0.018398 1Cu 3dxz -0.028122 0.001579 -0.013205 -0.003501 -0.069911 -0.008712 1Cu 3dyz 0.334310 0.022624 0.099983 0.010457 0.046624 0.067617 1Cu 3dx2y2 0.040758 0.015095 0.021851 0.038056 -0.006301 0.035943 1Cu 3dxy 0.156325 0.017500 0.046641 0.036565 0.023939 -0.053754 1Cu 4pz 0.060943 0.073759 0.037946 -0.099209 0.203108 0.403889 1Cu 4px -0.095627 -0.147569 -0.037189 -0.055088 0.061487 0.097006 1Cu 4py 0.150485 0.088501 0.106526 0.113334 -0.340812 0.260293 1Cu 4dz2 0.318157 -0.064568 0.110107 -0.225423 -0.148176 -0.186531 1Cu 4dxz -0.282726 -0.256135 -0.185263 -0.178629 0.268558 0.103233 1Cu 4dyz 0.989784 0.125234 0.496270 0.007566 0.125178 -0.404236 1Cu 4dx2y2 0.294179 0.301794 0.186863 -0.201404 0.149710 -0.041790 1Cu 4dxy 0.383929 0.071517 0.246477 -0.083404 -0.028568 0.253898 1Cu 1f0 0.001101 -0.000025 0.001662 -0.002414 0.002216 0.000210 1Cu 1f+1 -0.001509 -0.000025 -0.002559 0.002366 0.003838 -0.001563 1Cu 1f-1 0.003383 0.000202 0.002445 -0.001519 0.001588 -0.002536 1Cu 1f+2 -0.001694 -0.001568 0.000740 -0.004496 0.001218 -0.000206 1Cu 1f-2 -0.000541 -0.000372 -0.003798 0.002509 -0.000497 -0.000404 1Cu 1f+3 -0.000613 -0.000202 -0.000710 0.002389 0.001367 -0.003754 1Cu 1f-3 0.001084 -0.000134 0.002902 -0.002380 0.003243 0.002219 2C 1s 0.003596 -0.001474 0.001019 0.004952 -0.000555 0.008189 2C 2s 0.009975 -0.003345 0.003110 0.010598 0.001354 0.020956 2C 3s -0.175833 -0.028644 -0.057067 0.237265 -0.319665 -0.010186 2C 4s -0.042827 1.101834 0.262006 -1.363598 1.295811 -0.714209 2C 5s 0.674857 1.139850 -0.381557 1.803829 -1.092281 0.141883 2C 1pz -0.104215 0.066252 0.004392 0.026549 -0.098058 -0.087268 2C 1px -0.022814 0.020543 -0.061153 0.021410 -0.039573 -0.011676 2C 1py -0.051808 -0.037008 -0.023033 0.020266 -0.016967 0.015226 2C 2pz -0.040163 0.443080 0.133764 -0.401994 0.528498 0.319281 2C 2px 0.035241 -0.158445 0.325266 -0.102283 0.110812 0.115523 2C 2py -0.272868 1.093202 0.252717 -0.193218 0.334966 -0.309394 2C 3pz 0.175057 0.262479 -0.163893 0.290209 -0.064491 -0.073553 2C 3px 0.047538 0.001463 0.240532 0.087896 0.009968 -0.103072 2C 3py 0.028008 0.236144 0.025396 0.187824 -0.251860 0.157984 2C 1dz2 -0.108367 0.041510 0.001814 -0.058724 0.007795 0.010439 2C 1dxz -0.077827 0.025007 0.019479 -0.029308 0.039314 0.024297 2C 1dyz -0.081813 0.086838 -0.051043 0.061845 -0.092995 -0.059025 2C 1dx2y2 -0.011376 -0.006706 -0.061064 -0.045978 -0.046245 0.044648 2C 1dxy -0.032598 0.049844 0.111866 -0.009372 -0.059007 -0.035590 2C 2dz2 0.035047 0.050757 -0.066227 0.089814 0.051429 0.212405 2C 2dxz -0.083674 0.211597 0.200743 0.110012 -0.087097 -0.043444 2C 2dyz 0.091050 0.090132 0.209312 -0.220578 0.300717 0.145693 2C 2dx2y2 0.181478 -0.502531 0.094229 -0.009579 0.103231 0.111951 2C 2dxy 0.130071 -0.214456 -0.075419 -0.134090 0.181886 0.098407 2C 1f0 -0.016045 0.101715 0.074549 -0.006712 -0.035945 0.000300 2C 1f+1 -0.017939 0.151695 -0.009011 -0.057982 0.020394 -0.018463 2C 1f-1 0.024283 -0.073581 -0.014119 0.012808 0.018077 0.048142 2C 1f+2 0.007076 -0.023579 -0.102290 -0.013879 -0.028748 -0.004126 2C 1f-2 0.011050 0.018911 -0.017348 -0.055825 0.031197 -0.054009 2C 1f+3 0.028023 -0.032312 -0.052552 0.026218 0.001862 0.067543 2C 1f-3 -0.066916 0.073425 -0.072893 -0.114489 0.081765 -0.093886 3C 1s -0.000949 -0.002133 0.001653 -0.006011 0.010207 -0.000028 3C 2s -0.000816 -0.004941 0.004316 -0.013141 0.026205 -0.002690 3C 3s 0.068906 -0.020144 0.039525 -0.257619 0.023307 0.290896 3C 4s 0.350050 1.226715 -0.195137 1.498632 -1.021858 -1.173066 3C 5s -1.858308 0.954461 0.146608 -1.941227 -0.214563 0.525748 3C 1pz 0.010784 -0.039524 -0.032971 -0.019466 0.031271 0.022485 3C 1px 0.053016 0.016568 0.059152 0.013165 -0.029216 -0.004449 3C 1py -0.080030 -0.081513 -0.014883 0.038307 0.083753 -0.095750 3C 2pz 0.512076 1.093854 0.206842 0.198234 -0.341708 -0.367572 3C 2px 0.375827 0.608120 -0.265945 0.026746 0.020589 -0.119784 3C 2py -0.232437 -0.387617 0.021912 -0.438171 -0.338652 0.435872 3C 3pz -0.176176 0.215496 0.104815 -0.168285 0.087994 0.173594 3C 3px -0.088270 0.155392 -0.230133 -0.090675 0.011766 0.092433 3C 3py 0.484275 -0.190777 -0.032577 0.315261 0.216683 0.065651 3C 1dz2 -0.008419 -0.011435 0.096976 -0.061662 -0.038650 -0.074064 3C 1dxz -0.020699 -0.019535 -0.091583 -0.044369 -0.017273 -0.013609 3C 1dyz -0.126251 -0.122769 -0.062751 0.066482 0.061543 -0.081827 3C 1dx2y2 -0.146800 -0.075546 -0.036933 -0.047002 -0.053409 0.051279 3C 1dxy -0.015778 -0.019235 -0.013436 -0.003527 0.044379 -0.015134 3C 2dz2 0.168510 0.357641 -0.039786 0.038599 -0.256510 0.104674 3C 2dxz 0.223957 0.421977 0.178470 -0.050574 -0.019188 0.018565 3C 2dyz 0.057974 0.049974 -0.002925 -0.289852 -0.160559 0.285445 3C 2dx2y2 -0.112920 -0.315228 -0.067308 0.112392 0.010328 -0.038950 3C 2dxy -0.094207 -0.156717 0.235161 0.021314 -0.191887 0.024826 3C 1f0 0.095612 0.125034 -0.045121 0.096384 -0.128651 -0.004912 3C 1f+1 0.028896 0.063358 0.006441 0.084632 -0.084361 -0.074378 3C 1f-1 0.006599 0.064855 0.003878 0.045622 -0.046226 0.045819 3C 1f+2 -0.002878 0.011099 0.091833 -0.098621 0.125002 0.012884 3C 1f-2 0.042902 0.000978 0.062690 -0.038034 0.011356 0.000927 3C 1f+3 0.069770 0.084805 0.098294 -0.028776 0.066935 -0.027544 3C 1f-3 -0.082048 -0.154483 0.002831 -0.049919 0.011071 0.013669 4C 1s -0.001806 -0.001761 -0.000556 0.005482 -0.003932 0.000505 4C 2s -0.005610 -0.004025 -0.001989 0.016940 -0.013821 0.000444 4C 3s 0.251040 -0.414342 0.068956 -0.389603 0.577404 0.246677 4C 4s -0.895371 1.976388 -0.400280 1.302938 -2.556777 -1.872857 4C 5s 0.806664 0.008246 -0.183980 0.409209 -0.241159 -0.461648 4C 1pz 0.076749 -0.142927 -0.028795 0.079111 -0.023874 0.131869 4C 1px 0.018990 -0.054533 0.085234 0.080609 -0.043861 0.069078 4C 1py 0.035037 -0.001454 0.018212 0.023984 -0.028608 0.002721 4C 2pz -0.206525 1.405347 0.231895 -0.611349 0.355820 -0.699148 4C 2px -0.122036 0.352076 -0.065260 -0.527522 0.324134 -0.493137 4C 2py -0.093727 0.562942 0.116281 -0.104800 0.124484 0.052468 4C 3pz 0.792069 1.254583 -0.287259 1.670285 -1.320561 -0.295391 4C 3px 0.159525 0.290601 -0.669731 0.197580 -0.179338 0.032287 4C 3py 0.679850 0.826294 -0.459409 1.031914 -0.358686 -0.686912 4C 1dz2 0.013998 0.180228 0.087048 -0.076585 0.042608 -0.161350 4C 1dxz 0.047919 0.092595 -0.100179 -0.011233 0.007017 -0.043477 4C 1dyz -0.055843 -0.041365 0.026044 -0.024618 0.042879 0.067525 4C 1dx2y2 -0.025494 0.081520 0.020858 -0.128904 0.086295 -0.154306 4C 1dxy -0.016793 0.015255 -0.116437 -0.073589 0.068633 -0.020257 4C 2dz2 0.509509 -1.051032 -0.298083 0.113579 -0.029774 0.443957 4C 2dxz 0.351902 -0.896052 0.233913 -0.286376 0.322633 0.088482 4C 2dyz 0.409332 -0.338424 -0.144732 0.263961 -0.197959 -0.001347 4C 2dx2y2 -0.577597 1.013228 0.002843 0.120273 -0.446584 -0.239571 4C 2dxy -0.142655 0.363190 0.294309 0.050460 -0.215188 -0.300246 4C 1f0 0.014870 0.027206 0.041211 0.026308 -0.000917 -0.079686 4C 1f+1 0.052378 -0.086819 -0.041514 0.131644 -0.031506 0.123251 4C 1f-1 0.023647 -0.020570 0.032869 -0.062953 0.033847 -0.032166 4C 1f+2 -0.087058 0.270189 -0.011534 -0.042594 -0.024153 -0.172183 4C 1f-2 0.024810 0.059935 -0.095048 -0.285149 0.168562 -0.313498 4C 1f+3 0.018479 -0.021431 -0.035129 0.230521 -0.128872 0.279660 4C 1f-3 0.094045 -0.154737 -0.031001 -0.124119 0.106243 -0.111994 5C 1s 0.001187 -0.001769 0.001302 -0.005429 0.001251 0.003347 5C 2s 0.002223 -0.004163 0.004191 -0.017368 0.002723 0.011964 5C 3s -0.134550 -0.451399 -0.138892 0.419535 0.223339 -0.478428 5C 4s 0.151599 2.101778 0.562486 -1.437603 -1.805244 2.115986 5C 5s -0.416647 0.040140 0.258638 -0.376639 -0.833083 -0.153017 5C 1pz -0.037358 -0.008658 0.035802 -0.037363 0.019836 0.016709 5C 1px -0.014978 -0.013008 -0.088465 0.055673 -0.077738 0.012728 5C 1py 0.122241 0.174275 -0.004622 0.124558 -0.183889 -0.038744 5C 2pz 0.188716 0.555192 -0.022478 0.195556 -0.065254 -0.083052 5C 2px 0.127676 0.412410 0.147276 -0.463353 0.625570 0.015182 5C 2py -0.542562 -1.554389 -0.010215 -0.901768 1.043250 0.433930 5C 3pz -1.094066 0.645889 -0.025281 -0.961165 -1.061700 -0.116986 5C 3px -0.954732 0.344390 0.558981 -0.754888 -0.423206 -0.017993 5C 3py 1.746154 -1.141267 -0.196851 1.710388 0.869734 -0.627710 5C 1dz2 -0.116027 -0.164648 -0.097965 -0.131295 0.176468 0.109406 5C 1dxz -0.014848 -0.033683 0.079138 -0.069628 0.088939 0.034758 5C 1dyz -0.052146 0.034546 0.078508 -0.041746 -0.071798 0.022299 5C 1dx2y2 -0.003406 -0.151587 0.056638 -0.019467 0.117702 0.008217 5C 1dxy 0.036733 -0.012703 -0.095448 -0.017037 0.009151 0.031174 5C 2dz2 -0.069636 -0.262356 0.135534 0.282667 -0.099010 -0.396178 5C 2dxz -0.309575 -0.770776 -0.278709 -0.151586 0.442371 -0.121135 5C 2dyz 0.294547 0.061846 -0.214207 0.136842 0.337560 -0.131218 5C 2dx2y2 0.798819 1.634764 -0.027035 -0.395789 -0.178893 0.278624 5C 2dxy 0.513739 0.791055 0.335726 0.426881 -0.646731 -0.115706 5C 1f0 -0.073975 -0.104030 -0.037724 -0.023652 0.017805 -0.040321 5C 1f+1 -0.062382 -0.116218 -0.032053 0.289995 -0.323898 -0.118509 5C 1f-1 0.104463 0.198373 0.073158 0.082962 -0.256017 -0.069427 5C 1f+2 0.049650 -0.011244 0.119455 -0.291879 0.328903 0.129558 5C 1f-2 0.065322 0.198103 -0.028738 0.160884 -0.302334 -0.016974 5C 1f+3 -0.184162 -0.180937 0.011672 0.059068 -0.048797 -0.046136 5C 1f-3 -0.008143 0.072884 0.022634 0.171236 -0.142008 -0.055641 6C 1s 0.000600 -0.001601 -0.001002 -0.005591 -0.000722 -0.003947 6C 2s 0.001233 -0.003615 -0.002756 -0.017839 -0.001162 -0.014470 6C 3s -0.055102 -0.461344 0.036125 0.411386 -0.250779 0.664688 6C 4s -0.010295 2.146259 -0.094394 -1.339934 1.886870 -2.916378 6C 5s -0.666756 0.039950 0.038453 -0.320342 0.764029 -0.494311 6C 1pz 0.037013 0.005396 0.032288 0.042599 0.013027 0.029810 6C 1px 0.015556 0.020050 -0.087248 -0.070751 -0.054646 0.023510 6C 1py -0.046267 -0.171778 -0.009727 -0.139403 -0.163735 -0.024478 6C 2pz -0.164316 -0.544072 -0.045372 -0.197053 -0.013770 -0.084622 6C 2px -0.036233 -0.396593 0.100665 0.522347 0.483551 -0.024763 6C 2py 0.249881 1.530187 0.036698 0.969783 0.896992 0.344495 6C 3pz 0.795309 -0.643475 -0.411580 0.890186 -0.994932 0.894254 6C 3px 0.488053 -0.385243 0.311167 0.780046 -0.436587 0.622883 6C 3py -1.285506 1.162604 0.449178 -1.666537 0.803603 -2.290586 6C 1dz2 0.000099 -0.169871 0.100975 -0.134501 -0.167740 -0.116072 6C 1dxz 0.025897 -0.026723 -0.073605 -0.082389 -0.084774 -0.056084 6C 1dyz -0.069794 0.039675 -0.067404 -0.043604 0.072651 -0.078507 6C 1dx2y2 0.052143 -0.143071 -0.070597 -0.032135 -0.102939 0.052499 6C 1dxy -0.006920 -0.021047 0.095981 -0.008142 -0.010253 -0.022281 6C 2dz2 -0.073952 -0.246482 -0.206209 0.274029 0.076565 0.517508 6C 2dxz -0.263739 -0.792451 0.212906 -0.162797 -0.381899 0.301133 6C 2dyz 0.273733 0.037313 0.169759 0.128240 -0.318249 0.282956 6C 2dx2y2 0.448629 1.599640 0.186737 -0.384573 0.216226 -0.572182 6C 2dxy 0.430051 0.822614 -0.300424 0.446660 0.533280 0.007570 6C 1f0 0.063927 0.102324 -0.033659 0.021984 0.002451 -0.044037 6C 1f+1 0.029326 0.117207 -0.008172 -0.316783 -0.269749 -0.127193 6C 1f-1 -0.013567 -0.200112 0.055692 -0.096053 -0.243568 -0.007372 6C 1f+2 -0.016783 0.004305 0.100297 0.326183 0.289894 0.138967 6C 1f-2 -0.004763 -0.194792 -0.040172 -0.185317 -0.255448 0.030895 6C 1f+3 0.100720 0.174598 0.031062 -0.057231 -0.037141 -0.053280 6C 1f-3 -0.026320 -0.075586 0.031910 -0.178945 -0.132475 -0.063609 7C 1s 0.000621 -0.001833 -0.000030 0.005816 0.003633 -0.000271 7C 2s 0.003109 -0.004306 -0.000077 0.018065 0.012977 0.000875 7C 3s 0.177160 -0.412476 -0.001353 -0.434122 -0.580577 -0.394561 7C 4s -0.475517 1.952419 0.092375 1.494929 2.597184 2.531794 7C 5s 0.642787 0.014403 -0.127627 0.423303 0.278717 1.150527 7C 1pz -0.141013 0.145378 -0.019755 -0.079149 -0.013850 0.132191 7C 1px -0.054983 0.059622 0.093754 -0.093185 -0.050682 0.142890 7C 1py -0.044557 0.003001 0.024558 -0.028195 -0.032064 0.001274 7C 2pz 0.989800 -1.437827 0.114994 0.619953 0.275559 -0.707437 7C 2px 0.271035 -0.354285 -0.131839 0.681827 0.404475 -0.962273 7C 2py 0.429342 -0.580262 0.062533 0.153106 0.145218 -0.017899 7C 3pz -1.486519 -1.213584 0.253136 -1.753377 -1.443038 -1.885465 7C 3px -0.223350 -0.282547 -0.585396 -0.227300 -0.185826 -0.355476 7C 3py -1.003975 -0.795004 -0.101397 -1.059558 -0.432912 -1.828658 7C 1dz2 -0.088670 0.181962 -0.079073 -0.085028 -0.030949 0.196025 7C 1dxz -0.057624 0.101462 0.099470 -0.004801 0.000593 0.102512 7C 1dyz -0.027060 -0.039713 -0.016472 -0.030550 -0.048787 -0.104562 7C 1dx2y2 -0.116639 0.088003 -0.009201 -0.133486 -0.077978 0.118014 7C 1dxy -0.026347 0.010261 0.128500 -0.071627 -0.068371 -0.006531 7C 2dz2 0.899659 -1.068616 0.252339 0.183997 0.042326 -0.729599 7C 2dxz 0.775292 -0.918420 -0.221933 -0.406126 -0.415302 -0.044704 7C 2dyz 0.521254 -0.347627 0.063553 0.296394 0.195698 0.040005 7C 2dx2y2 -0.732644 1.028290 -0.006033 0.141249 0.468416 0.530844 7C 2dxy -0.087430 0.359786 -0.308983 -0.023837 0.175353 0.598589 7C 1f0 -0.016212 -0.015350 0.047622 -0.020351 -0.001850 -0.104814 7C 1f+1 -0.058996 0.074782 -0.022740 -0.135171 -0.020648 0.096276 7C 1f-1 -0.012108 0.017957 0.024100 0.052372 0.022232 0.014081 7C 1f+2 0.215377 -0.279064 -0.008082 0.018052 -0.052576 -0.177672 7C 1f-2 -0.005737 -0.059742 -0.123346 0.318140 0.169650 -0.424578 7C 1f+3 -0.022648 0.030354 -0.021458 -0.254122 -0.124594 0.379859 7C 1f-3 -0.180341 0.167782 -0.038655 0.109192 0.086262 -0.033304 8C 1s -0.003665 -0.002049 -0.001337 -0.006801 -0.009018 0.000814 8C 2s -0.009733 -0.004780 -0.003756 -0.015146 -0.023249 0.005474 8C 3s 0.084520 -0.012080 -0.017696 -0.259664 0.006217 -0.331351 8C 4s 0.308466 1.181612 0.163324 1.569018 0.791374 1.132682 8C 5s -1.081218 0.975946 0.379406 -1.951923 0.243716 -1.910288 8C 1pz -0.034261 0.040090 -0.028588 0.017843 0.024671 0.001462 8C 1px -0.047987 -0.021837 0.059090 -0.010331 -0.028193 -0.010941 8C 1py 0.052950 0.082936 -0.003274 -0.032662 0.084531 -0.127609 8C 2pz -0.205780 -1.096476 0.153760 -0.201543 -0.308590 -0.261600 8C 2px -0.165617 -0.556189 -0.297046 -0.042425 0.028782 -0.112044 8C 2py 0.210560 0.373133 -0.024715 0.410916 -0.374866 0.568510 8C 3pz 0.092700 -0.223126 0.038868 0.183503 0.094639 0.366657 8C 3px 0.069119 -0.138237 -0.274308 0.076014 0.029335 0.221617 8C 3py -0.228414 0.195039 0.073999 -0.309115 0.202854 -0.233545 8C 1dz2 -0.021408 -0.009786 -0.082482 -0.070098 0.040088 0.055994 8C 1dxz -0.023042 -0.023687 0.097715 -0.032288 0.019843 0.002285 8C 1dyz -0.040314 -0.123518 0.044864 0.068130 -0.063649 0.131757 8C 1dx2y2 -0.122001 -0.077241 0.045200 -0.039302 0.041172 -0.113066 8C 1dxy -0.007894 -0.022567 0.012240 -0.009947 -0.044245 0.011171 8C 2dz2 0.043941 0.358766 0.065463 0.061919 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-0.005160 -0.011575 -0.012596 33O 1f-2 0.006518 -0.010228 -0.023581 0.023495 0.011153 -0.032749 33O 1f+3 0.017793 -0.011780 -0.015636 0.002333 -0.006642 0.001165 33O 1f-3 0.011675 -0.019476 -0.012861 0.003306 0.000329 -0.027811 34O 1s -0.015359 0.005420 -0.038099 -0.014112 0.014510 -0.003065 34O 2s -0.057553 0.013291 -0.132423 -0.047934 0.051942 -0.010804 34O 3s 0.526450 0.056970 1.035696 0.312931 -0.446190 0.047039 34O 4s -1.502124 -0.935771 -2.168817 -0.249250 1.119510 0.180509 34O 5s 2.554250 -1.139043 2.092097 1.887885 -1.957701 1.828074 34O 1pz 0.109709 0.145016 -0.052171 0.095058 0.212652 -0.017967 34O 1px -0.217528 -0.103796 0.000393 0.010185 0.109699 -0.052855 34O 1py -0.153267 -0.194442 0.089659 0.133841 -0.075038 0.188759 34O 2pz -0.213335 -0.337947 0.118288 -0.311892 -0.603592 0.020286 34O 2px 0.270048 -0.415930 -0.078587 0.284437 -0.167738 0.392645 34O 2py 0.376517 0.656715 -0.209024 -0.430507 0.155841 -0.557349 34O 3pz -0.232058 0.122132 -0.160330 -0.114754 0.525225 -0.220395 34O 3px -0.168753 -0.682379 0.199526 0.359786 -0.339493 0.510202 34O 3py 0.455493 0.013334 0.269839 0.448006 -0.320832 0.472957 34O 1dz2 -0.009205 -0.009424 0.000643 0.001522 -0.000375 -0.004454 34O 1dxz -0.008331 -0.004573 0.005564 0.013673 0.012303 0.010350 34O 1dyz -0.002843 -0.000988 -0.005881 -0.005556 0.002665 -0.003001 34O 1dx2y2 0.005250 0.007526 -0.009215 0.000424 -0.000612 0.001776 34O 1dxy 0.000713 0.004549 0.002150 0.009188 0.011748 -0.002760 34O 2dz2 -0.032971 0.037430 -0.040362 -0.039403 0.007657 -0.032962 34O 2dxz -0.041673 -0.141838 -0.042176 -0.234326 -0.281417 -0.013319 34O 2dyz -0.070931 -0.020893 -0.048342 0.031709 0.081785 0.003746 34O 2dx2y2 0.036995 -0.039226 0.029097 -0.084575 -0.098948 -0.044027 34O 2dxy 0.151623 0.247611 -0.012219 -0.143060 -0.029211 -0.138084 34O 1f0 0.000243 -0.008162 0.000236 -0.005694 -0.015659 -0.003529 34O 1f+1 0.009722 0.017234 0.001672 0.003489 0.000184 -0.005373 34O 1f-1 0.002562 -0.011478 0.007204 -0.011278 -0.020447 -0.004160 34O 1f+2 0.002236 0.029800 0.025859 0.022095 0.036214 -0.006497 34O 1f-2 0.002307 0.014555 0.010580 -0.013308 -0.003104 -0.021492 34O 1f+3 0.017056 0.024744 -0.001965 -0.040408 -0.021132 -0.018783 34O 1f-3 0.008959 -0.010050 0.015010 0.007501 0.003918 -0.002072 35O 1s 0.016914 0.010420 0.039915 0.000308 0.002516 0.022761 35O 2s 0.066884 0.030988 0.139103 0.004441 0.010204 0.075726 35O 3s -0.686150 -0.088383 -1.092263 -0.102633 -0.088033 -0.470054 35O 4s 2.209797 -0.607593 2.288825 0.494182 0.176290 0.296713 35O 5s -2.385587 -1.650673 -2.198911 -0.947976 -1.284682 -3.292495 35O 1pz -0.154446 0.137834 0.068596 0.200921 0.199325 0.003848 35O 1px 0.317475 -0.096477 -0.009987 0.128746 0.067883 -0.089862 35O 1py 0.003558 0.070841 0.072898 0.010853 0.045236 0.174723 35O 2pz 0.413032 -0.447166 -0.150670 -0.502332 -0.527816 -0.066809 35O 2px -0.222191 -0.352294 0.105414 -0.122531 -0.216295 -0.335876 35O 2py 0.228659 -0.475999 -0.149000 0.119234 -0.121789 -0.769990 35O 3pz 0.582735 0.169834 0.309968 0.419835 0.484970 0.526640 35O 3px 0.252929 -0.514010 -0.225981 -0.016096 -0.228088 -1.021285 35O 3py 0.414689 -0.136006 0.084477 0.010879 -0.004179 0.200351 35O 1dz2 -0.001398 -0.002728 -0.009372 0.006934 -0.000800 -0.006354 35O 1dxz 0.005854 -0.008995 0.001193 0.003580 -0.001915 -0.011017 35O 1dyz -0.007246 -0.003420 -0.006249 -0.000294 -0.003857 -0.011536 35O 1dx2y2 -0.014914 0.007560 0.005382 0.002356 0.002435 -0.001447 35O 1dxy -0.015739 0.009538 0.002182 -0.014922 -0.010735 0.015784 35O 2dz2 -0.059182 0.057652 0.012065 -0.097282 -0.051971 0.098810 35O 2dxz 0.177254 -0.129406 0.074835 -0.191162 -0.148825 0.126613 35O 2dyz -0.010134 -0.047430 -0.037763 -0.051424 -0.071912 -0.045664 35O 2dx2y2 -0.135322 0.072593 -0.038013 -0.094186 -0.006394 0.152355 35O 2dxy 0.089015 -0.150712 -0.050299 0.132090 -0.001116 -0.264710 35O 1f0 -0.001856 0.003366 0.011339 -0.004618 -0.004696 -0.000143 35O 1f+1 -0.024805 0.020775 -0.006302 0.010887 0.010241 0.012362 35O 1f-1 0.001088 -0.006547 0.017655 0.005676 -0.002598 0.002014 35O 1f+2 -0.010162 0.007151 -0.023068 0.033897 0.026636 -0.029971 35O 1f-2 0.011536 -0.026483 0.000060 0.000224 -0.002006 -0.021318 35O 1f+3 -0.029498 0.031171 -0.013141 -0.016880 -0.000017 0.045380 35O 1f-3 -0.014575 0.018121 0.003350 -0.012397 0.002627 0.016920 516 517 518 519 520 521 3.51564 3.53127 3.54713 3.54872 3.55434 3.55612 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000919 0.000414 0.014309 0.002172 -0.000487 0.001592 0Cu 2s 0.000477 0.000873 0.005419 0.000583 0.000369 0.001079 0Cu 3s 0.013391 0.007090 0.205260 0.030770 -0.006112 0.023640 0Cu 4s -0.017765 -0.019328 -0.243529 -0.033183 -0.001953 -0.032061 0Cu 5s 0.026198 0.125666 0.028732 -0.024843 0.183223 0.073508 0Cu 6s -0.006806 0.013150 0.268695 0.064199 -0.065552 0.148725 0Cu 1pz 0.000815 0.005542 0.003703 -0.011197 0.001499 0.003755 0Cu 1px 0.000844 -0.005345 -0.001536 -0.003572 -0.010229 -0.002993 0Cu 1py -0.001009 0.012761 0.000569 0.004131 0.001695 0.006553 0Cu 2pz -0.002491 -0.021641 -0.017353 0.042618 -0.005958 -0.013039 0Cu 2px -0.002986 0.021580 0.006183 0.013570 0.041070 0.012904 0Cu 2py 0.003126 -0.049978 -0.000298 -0.015520 -0.006467 -0.025187 0Cu 3pz -0.006710 0.033800 0.046961 -0.055159 0.012669 0.015458 0Cu 3px 0.001129 -0.039710 -0.016162 -0.017941 -0.076855 -0.030058 0Cu 3py 0.001119 0.075460 -0.010253 0.022461 0.007341 0.038311 0Cu 1dz2 -0.022010 0.021085 0.010976 0.078000 0.024794 0.006185 0Cu 1dxz 0.002614 0.003037 0.013353 -0.005936 0.021396 -0.002412 0Cu 1dyz -0.057499 -0.015278 0.002038 -0.034126 -0.013119 0.014705 0Cu 1dx2y2 -0.012532 -0.004165 -0.051774 0.023305 -0.017797 -0.030756 0Cu 1dxy -0.002309 0.027006 -0.016900 -0.015354 0.024162 0.073673 0Cu 2dz2 0.019036 -0.031849 -0.010399 -0.110304 -0.035639 -0.004543 0Cu 2dxz -0.000227 -0.001021 -0.019362 0.002766 -0.031396 0.006300 0Cu 2dyz 0.051705 0.020992 -0.003285 0.046372 0.019178 -0.003834 0Cu 2dx2y2 0.016931 0.003769 0.067736 -0.039187 0.024597 0.048158 0Cu 2dxy -0.012194 -0.034430 0.025125 0.023649 -0.033372 -0.096580 0Cu 3dz2 -0.022032 0.030891 -0.030733 -0.000683 0.030204 -0.040298 0Cu 3dxz -0.013244 -0.025950 0.015177 0.047886 0.039700 -0.000890 0Cu 3dyz -0.083785 0.017079 -0.008647 -0.008569 0.005195 -0.090286 0Cu 3dx2y2 -0.040726 0.017125 0.006214 0.058596 -0.035673 -0.017551 0Cu 3dxy -0.001886 -0.031920 -0.000241 -0.015468 -0.015805 -0.044817 0Cu 4pz 0.252141 0.023337 0.162569 -0.187257 -0.129520 -0.292397 0Cu 4px 0.065617 -0.007225 0.279028 -0.036842 0.163262 0.016942 0Cu 4py 0.014370 0.267593 -0.178707 -0.133641 0.091381 -0.163342 0Cu 4dz2 0.280359 0.002770 0.027395 -0.181398 -0.078371 -0.146120 0Cu 4dxz -0.118529 -0.016651 -0.111578 0.089632 -0.043282 0.042998 0Cu 4dyz 0.825115 0.070223 -0.165324 0.098937 0.034889 0.077163 0Cu 4dx2y2 0.021121 -0.030490 -0.023047 -0.016801 0.090624 0.243491 0Cu 4dxy 0.249093 -0.256973 0.074842 0.021661 -0.022953 -0.101590 0Cu 1f0 -0.001487 -0.002848 0.001950 -0.001959 0.000351 -0.000750 0Cu 1f+1 0.003457 -0.000903 -0.003819 0.001838 -0.000786 -0.001430 0Cu 1f-1 -0.005233 -0.005480 -0.001538 0.004273 -0.000323 0.000992 0Cu 1f+2 0.001182 -0.000309 -0.000202 -0.006012 -0.002826 -0.000195 0Cu 1f-2 0.006128 -0.005081 -0.001035 -0.000479 -0.002190 -0.000798 0Cu 1f+3 -0.003465 0.001935 -0.003869 0.001865 -0.000701 -0.001664 0Cu 1f-3 -0.003606 -0.002431 -0.003353 -0.000459 -0.002019 0.005538 1Cu 1s 0.000988 0.002298 -0.013509 -0.003970 0.002043 -0.001482 1Cu 2s 0.000581 0.001427 -0.004342 -0.001651 0.001377 -0.000943 1Cu 3s 0.014525 0.033851 -0.192491 -0.057196 0.030272 -0.021912 1Cu 4s -0.019308 -0.049190 0.220988 0.069972 -0.046308 0.029156 1Cu 5s 0.029385 0.118083 0.039689 -0.034748 0.203585 -0.067484 1Cu 6s -0.000938 0.054191 -0.267080 -0.077976 -0.010491 -0.147177 1Cu 1pz -0.002609 -0.006907 -0.003171 0.011852 -0.001873 0.001402 1Cu 1px -0.001935 0.005020 -0.001234 0.002194 0.011506 -0.003622 1Cu 1py 0.002884 -0.012907 -0.000753 -0.002403 -0.001678 0.006649 1Cu 2pz 0.009079 0.027812 0.009153 -0.046264 0.008232 -0.004028 1Cu 2px 0.007436 -0.019955 0.004693 -0.008163 -0.046131 0.015277 1Cu 2py -0.012522 0.049110 0.004532 0.010681 0.005902 -0.025572 1Cu 3pz -0.003797 -0.050822 0.009243 0.070721 -0.021959 0.003361 1Cu 3px -0.010153 0.035268 -0.010086 0.006900 0.086699 -0.032836 1Cu 3py 0.028133 -0.065677 -0.014411 -0.024767 -0.003696 0.039063 1Cu 1dz2 -0.023948 0.026122 -0.033299 0.062499 0.029383 -0.020917 1Cu 1dxz -0.009666 0.002732 -0.003805 -0.000891 0.023158 0.006793 1Cu 1dyz -0.063798 -0.009601 0.003917 -0.024652 -0.013048 -0.010049 1Cu 1dx2y2 -0.016669 -0.009238 0.033530 0.051505 -0.024481 0.024084 1Cu 1dxy -0.020345 0.016646 0.035594 -0.013762 0.021469 -0.067086 1Cu 2dz2 0.018575 -0.036189 0.040746 -0.090053 -0.040754 0.023596 1Cu 2dxz 0.019014 -0.001243 0.008047 -0.004496 -0.034455 -0.011065 1Cu 2dyz 0.052400 0.014910 -0.004192 0.033245 0.018588 -0.006438 1Cu 2dx2y2 0.020703 0.008736 -0.038869 -0.075077 0.032339 -0.037790 1Cu 2dxy 0.014793 -0.015967 -0.049535 0.018306 -0.028933 0.084906 1Cu 3dz2 -0.025917 0.012402 0.040145 0.021053 0.025363 0.044597 1Cu 3dxz -0.023490 -0.018282 -0.030509 0.035670 0.048025 -0.008087 1Cu 3dyz -0.079563 0.004668 0.010213 0.004623 0.009068 0.103483 1Cu 3dx2y2 -0.031933 0.028728 -0.034521 0.043572 -0.031988 0.008296 1Cu 3dxy -0.032349 -0.052907 -0.008333 -0.000448 -0.016699 0.053663 1Cu 4pz -0.104317 -0.000484 0.069119 0.168205 0.101806 -0.336598 1Cu 4px -0.039770 -0.035106 0.208909 0.167942 -0.231254 -0.001449 1Cu 4py 0.074940 -0.145460 -0.232008 -0.106030 -0.043393 -0.169478 1Cu 4dz2 0.213968 -0.010566 0.031857 -0.105548 -0.058719 0.178956 1Cu 4dxz -0.073364 -0.050576 0.037596 0.090714 -0.052395 -0.069584 1Cu 4dyz 0.728224 0.005869 0.127253 0.218446 0.005259 -0.083182 1Cu 4dx2y2 0.025898 -0.028060 0.039945 -0.047870 0.052591 -0.240862 1Cu 4dxy 0.358321 -0.171815 -0.106580 -0.048708 -0.013344 0.107446 1Cu 1f0 0.001464 0.002340 0.001574 0.001849 -0.000583 -0.000935 1Cu 1f+1 -0.003366 0.001203 -0.002155 -0.003690 0.001380 -0.001094 1Cu 1f-1 0.004244 0.004854 0.001866 -0.003810 0.000270 0.002023 1Cu 1f+2 -0.001486 0.000285 -0.003152 0.005252 0.002843 -0.001299 1Cu 1f-2 -0.005512 0.005377 -0.000236 0.001103 0.002223 -0.001258 1Cu 1f+3 0.002446 -0.001778 -0.002667 -0.003699 0.001199 -0.001034 1Cu 1f-3 0.004152 0.002778 -0.002705 0.000133 0.002346 0.005738 2C 1s 0.005893 0.007471 0.001530 0.004707 -0.005498 0.004581 2C 2s 0.017137 0.018757 0.005883 0.013009 -0.017230 0.011350 2C 3s -0.084121 0.139023 -0.088721 0.034275 0.141157 0.099260 2C 4s -0.570400 -1.163380 0.135865 -0.586323 -0.200682 -0.551187 2C 5s -3.810795 0.681266 -1.123823 -0.381228 0.725453 1.281753 2C 1pz -0.101917 -0.005742 -0.037005 -0.019930 0.073678 0.010658 2C 1px -0.050639 0.000337 0.003813 -0.054441 0.058975 0.024374 2C 1py 0.073534 0.025989 0.026797 0.057798 -0.079441 0.013168 2C 2pz 0.370096 -0.066241 0.111350 -0.069190 -0.404494 0.006883 2C 2px 0.182823 -0.176512 -0.192421 0.118629 -0.096698 -0.185569 2C 2py -0.398247 -0.145253 0.091973 0.011262 -0.209350 0.125223 2C 3pz -0.907593 -0.022773 -0.225395 -0.132438 0.235031 0.171462 2C 3px -0.135490 0.045649 0.027258 -0.054477 0.026842 -0.007534 2C 3py -0.587825 0.078847 -0.314875 -0.209480 0.189608 0.179587 2C 1dz2 0.160517 0.039330 0.016024 0.135248 -0.244828 0.048847 2C 1dxz 0.144920 0.081794 0.150709 0.106663 -0.228218 0.078636 2C 1dyz -0.148677 -0.008830 -0.037681 -0.052400 0.134812 0.011873 2C 1dx2y2 0.002545 -0.035612 -0.067447 -0.067576 0.061196 0.014794 2C 1dxy -0.059724 0.048098 0.020647 -0.080354 0.083389 0.018084 2C 2dz2 0.018984 0.042482 0.016454 -0.131818 0.130016 0.012006 2C 2dxz -0.281964 -0.124884 -0.317094 -0.017084 0.228406 -0.118378 2C 2dyz 0.339291 0.008976 0.136416 0.030343 -0.271184 0.022172 2C 2dx2y2 0.371604 0.048579 0.145091 0.113207 -0.176322 -0.104536 2C 2dxy 0.290747 -0.131562 -0.131548 0.233200 -0.210324 -0.150741 2C 1f0 0.001622 0.107619 0.121336 -0.096550 -0.022274 0.097081 2C 1f+1 0.030007 -0.004478 -0.049508 0.101155 -0.138301 0.043224 2C 1f-1 -0.030378 -0.118171 -0.152900 -0.028191 0.132991 -0.093849 2C 1f+2 -0.074701 -0.160604 -0.307274 0.169771 0.025161 -0.109121 2C 1f-2 -0.039840 -0.060561 -0.025559 -0.016723 0.044149 -0.066471 2C 1f+3 -0.009978 -0.080780 -0.244140 0.169587 0.030761 -0.072931 2C 1f-3 -0.029424 -0.183883 -0.214255 0.233976 -0.133663 -0.079218 3C 1s -0.005163 0.005709 -0.001634 0.000102 -0.005914 0.006888 3C 2s -0.015961 0.014594 -0.003940 0.001744 -0.017836 0.020523 3C 3s 0.114648 0.121757 -0.101774 -0.106459 0.112821 0.014852 3C 4s 0.373727 -0.919303 0.348934 0.436393 -0.027127 -0.684439 3C 5s 3.932719 0.507856 -1.083746 -0.511699 0.583645 -1.092625 3C 1pz -0.071626 0.023347 -0.004931 -0.000665 -0.081318 0.126434 3C 1px -0.025641 -0.013023 0.008933 -0.000094 -0.055253 0.053672 3C 1py -0.110130 -0.016024 0.051928 0.024647 -0.100007 0.051799 3C 2pz 0.265504 -0.049032 -0.165789 0.035182 -0.113283 0.031964 3C 2px 0.035368 0.105279 -0.225465 0.207792 -0.021129 0.123652 3C 2py 0.376128 0.168753 -0.255735 -0.176182 0.405404 0.103924 3C 3pz 0.598385 0.046733 -0.048201 -0.034064 0.146516 -0.410474 3C 3px 0.433450 -0.060145 -0.029770 -0.085654 0.074570 -0.201834 3C 3py -0.864635 0.013319 0.195764 0.092223 -0.212955 0.343586 3C 1dz2 0.035205 -0.008596 -0.028596 0.021319 0.071753 -0.033769 3C 1dxz 0.014069 -0.005970 0.012549 -0.051515 -0.050154 0.079410 3C 1dyz -0.161632 -0.021229 0.073955 0.013409 -0.196663 0.162744 3C 1dx2y2 0.240480 -0.097080 0.081064 -0.080924 0.307693 -0.434930 3C 1dxy 0.004562 0.000570 -0.029180 0.011551 0.062431 -0.048374 3C 2dz2 0.311561 -0.029331 -0.056458 -0.077166 0.055986 -0.089804 3C 2dxz 0.185159 0.117149 -0.196610 0.069891 0.229221 -0.154176 3C 2dyz 0.421982 0.065754 -0.169110 -0.074913 0.358226 -0.158593 3C 2dx2y2 -0.358071 0.158379 -0.137368 0.144825 -0.194048 0.514974 3C 2dxy 0.056425 -0.065606 0.093164 -0.087491 -0.051445 0.015945 3C 1f0 -0.007113 -0.108391 0.091337 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-0.122103 0.126391 0.128043 -0.019931 5C 1f+1 0.062635 -0.301841 0.217699 -0.035154 0.019010 -0.190622 5C 1f-1 0.200992 0.001293 -0.167327 0.103156 0.287539 -0.163964 5C 1f+2 -0.041646 0.159570 -0.027915 -0.106971 -0.086212 0.099833 5C 1f-2 0.202130 -0.241696 0.194693 -0.142261 -0.128395 -0.074516 5C 1f+3 -0.011162 -0.093523 0.120095 -0.049532 0.029373 -0.115149 5C 1f-3 -0.018222 0.014443 -0.102906 0.123997 0.056700 0.050619 6C 1s 0.000178 0.001256 0.001548 -0.000225 -0.000327 0.000540 6C 2s 0.001907 0.002943 0.006439 -0.000075 0.001277 0.003496 6C 3s -0.335493 -0.029615 -0.389853 -0.123520 0.010531 0.170830 6C 4s 1.452308 -0.016816 2.039656 0.643909 -0.318721 -1.612783 6C 5s 1.766085 -0.159160 0.417839 0.158622 -0.572447 -1.621590 6C 1pz -0.029137 -0.022458 -0.045426 -0.065190 -0.109400 -0.092210 6C 1px -0.056364 0.137283 0.128314 0.159861 0.040405 -0.094102 6C 1py -0.081156 0.068692 0.007112 -0.010883 0.038754 0.050887 6C 2pz -0.030899 0.204544 0.236790 0.344943 0.551282 0.222764 6C 2px 0.268120 -0.905580 -0.891549 -1.137418 -0.248976 0.616798 6C 2py 0.572940 -0.486815 -0.021147 0.142691 -0.339435 -0.174901 6C 3pz -2.767674 0.416713 -0.743869 -0.432376 -0.228171 -0.304817 6C 3px -1.658928 0.003051 -0.686858 -0.579858 -0.225338 -0.314812 6C 3py 4.262239 -0.413834 1.118459 0.869461 0.201099 0.825177 6C 1dz2 -0.009650 -0.022263 -0.090584 -0.069134 0.010832 0.073042 6C 1dxz 0.040986 -0.010023 -0.037926 -0.013603 0.046118 0.110289 6C 1dyz 0.148780 -0.005856 0.064178 0.042387 0.128668 0.120508 6C 1dx2y2 -0.200497 0.052004 -0.031596 -0.055392 -0.119336 -0.145399 6C 1dxy -0.034417 0.010384 -0.002962 -0.016479 -0.019457 -0.060414 6C 2dz2 -0.247997 -0.056296 -0.232756 -0.316785 -0.196942 -0.009505 6C 2dxz -0.515564 0.363401 0.141286 0.174552 0.137017 -0.322716 6C 2dyz -0.356524 0.203856 -0.000193 0.288533 0.062483 -0.043025 6C 2dx2y2 0.701304 0.288087 0.790456 0.743151 0.243733 -0.156244 6C 2dxy 0.457306 -0.688239 -0.464980 -0.559753 -0.397198 0.418576 6C 1f0 0.008866 -0.097892 -0.093262 -0.173429 -0.114684 0.003434 6C 1f+1 -0.108235 0.274724 0.196954 0.124902 -0.054531 -0.206944 6C 1f-1 -0.235238 0.043023 -0.153916 -0.215889 -0.255532 -0.145483 6C 1f+2 0.098826 -0.156576 -0.057646 0.085292 0.094440 0.089632 6C 1f-2 -0.190840 0.247673 0.169209 0.210540 0.109444 -0.111256 6C 1f+3 -0.006792 0.072296 0.088902 0.092062 -0.048755 -0.127935 6C 1f-3 -0.020676 -0.001282 -0.069112 -0.150693 -0.043556 0.074235 7C 1s -0.000956 0.002538 0.000834 0.000975 0.000519 -0.002339 7C 2s -0.004095 0.007262 0.004632 0.002522 0.003885 -0.008359 7C 3s 0.368837 -0.211281 -0.160683 0.023342 -0.061578 0.356396 7C 4s -1.433138 0.850126 0.461467 -0.249277 0.001516 -1.668711 7C 5s -1.634868 0.167093 -0.569021 -0.311900 -0.453635 -0.177181 7C 1pz -0.012658 0.014271 -0.065934 -0.104739 -0.035608 0.001007 7C 1px -0.070077 -0.180933 0.078687 0.161250 -0.025875 0.047940 7C 1py 0.033625 -0.013069 -0.040947 0.051574 -0.087220 -0.009235 7C 2pz 0.122968 -0.045743 0.336733 0.708211 0.324099 0.192392 7C 2px 0.408454 1.255923 -0.483320 -1.068994 0.224472 -0.411252 7C 2py 0.018850 0.139748 0.028007 -0.314485 0.435540 0.146536 7C 3pz 4.290343 -0.317608 -1.262311 0.374655 -0.421436 1.342870 7C 3px 0.866497 0.157250 -0.401889 -0.201278 0.029261 0.393936 7C 3py 2.891921 -0.068566 -0.542122 0.328831 -0.428722 0.629461 7C 1dz2 -0.093316 -0.013650 0.001333 -0.093841 0.063806 -0.007404 7C 1dxz -0.138303 -0.030648 0.062786 -0.032143 0.081784 -0.012588 7C 1dyz 0.102058 -0.019791 -0.032413 0.038183 -0.096526 0.015657 7C 1dx2y2 0.114335 0.039789 -0.107167 -0.067377 -0.064016 -0.043495 7C 1dxy 0.092837 0.000642 -0.053466 0.014681 -0.082076 -0.027968 7C 2dz2 0.473491 0.333110 -0.199425 -0.365246 0.106094 0.084390 7C 2dxz 0.338463 -0.764328 0.144425 0.973080 -0.210124 0.564002 7C 2dyz -0.119369 0.207872 -0.034495 0.018396 0.165461 -0.097647 7C 2dx2y2 -0.715720 -0.116231 0.375122 0.012401 0.046567 -0.219935 7C 2dxy -0.448432 -0.473087 0.359573 0.513429 -0.044574 0.091907 7C 1f0 0.078737 0.015488 -0.026072 0.088509 -0.123916 -0.030497 7C 1f+1 0.044739 -0.008398 -0.067080 -0.153095 -0.059445 0.016180 7C 1f-1 -0.055897 -0.053281 0.069149 0.163261 -0.040502 -0.018894 7C 1f+2 0.111543 -0.126878 0.061258 0.282233 -0.083005 0.061763 7C 1f-2 0.098500 0.378036 -0.106263 -0.110120 -0.009303 -0.197377 7C 1f+3 -0.125712 -0.301529 0.071302 0.002347 0.085432 0.171674 7C 1f-3 -0.091957 -0.057339 0.112444 0.322881 -0.097985 -0.093305 8C 1s -0.005130 0.006400 0.001006 -0.000751 -0.006083 -0.007046 8C 2s -0.014644 0.017116 0.001726 -0.001880 -0.018039 -0.021110 8C 3s -0.000750 0.043915 0.134473 -0.010178 0.082660 -0.004224 8C 4s 0.811201 -0.727088 -0.479061 0.280492 0.061500 0.652216 8C 5s 3.404988 -0.057374 1.086899 0.772469 0.266283 1.170029 8C 1pz 0.075724 -0.027702 -0.000024 0.026205 0.081219 0.129080 8C 1px 0.020275 0.014244 0.015826 0.020552 0.051662 0.049431 8C 1py 0.071878 -0.022450 0.062778 0.030978 0.085410 0.054126 8C 2pz -0.398247 0.060181 -0.126007 -0.105433 0.156846 0.029698 8C 2px -0.085270 -0.113160 -0.128216 -0.283946 0.052769 0.164364 8C 2py -0.209532 -0.001020 -0.339560 -0.004149 -0.331751 0.088017 8C 3pz -0.477233 0.025829 -0.044376 -0.160469 -0.130363 -0.418570 8C 3px -0.355977 0.100965 -0.044611 -0.030961 -0.064228 -0.217584 8C 3py 0.822464 -0.113765 0.204137 0.168312 0.146641 0.360162 8C 1dz2 0.066342 -0.007500 0.027259 0.026809 0.064445 0.031561 8C 1dxz 0.016874 -0.002193 0.004092 -0.072339 -0.050638 -0.067679 8C 1dyz -0.127366 0.021686 -0.086746 -0.073034 -0.180182 -0.165761 8C 1dx2y2 0.199006 -0.115287 -0.026811 -0.006323 0.311651 0.450689 8C 1dxy 0.014284 0.001808 0.033486 0.037778 0.064979 0.050228 8C 2dz2 0.253572 -0.096573 0.067375 0.013187 0.033307 0.105996 8C 2dxz 0.175042 0.070958 0.183880 0.223247 0.190960 0.134083 8C 2dyz 0.301449 -0.045631 0.210759 0.103069 0.316520 0.167335 8C 2dx2y2 -0.303173 0.176707 0.085316 0.066807 -0.202531 -0.549210 8C 2dxy 0.036737 -0.085826 -0.066689 -0.138686 -0.049696 -0.000421 8C 1f0 0.006665 0.102279 0.100880 0.158221 0.254304 0.195496 8C 1f+1 0.022980 -0.077254 -0.090091 -0.114636 0.034334 0.169814 8C 1f-1 -0.032207 0.033538 0.034959 0.048887 0.025527 -0.027146 8C 1f+2 0.077656 -0.226042 -0.193070 -0.190280 -0.027676 0.193192 8C 1f-2 0.003723 -0.097834 -0.112037 -0.168293 -0.085005 0.051123 8C 1f+3 0.032722 -0.145270 -0.152279 -0.228046 -0.098322 0.065644 8C 1f-3 -0.031978 0.015937 -0.013658 -0.018664 -0.155761 -0.117485 9C 1s 0.003205 0.007282 -0.003095 0.001472 -0.005065 -0.004831 9C 2s 0.010046 0.018876 -0.010445 0.003425 -0.015720 -0.011941 9C 3s -0.052510 0.115755 0.098826 0.035742 0.123733 -0.108628 9C 4s -0.407429 -1.040934 -0.043971 -0.348866 -0.191974 0.603590 9C 5s -3.516642 0.521817 1.289292 -0.116442 0.476388 -1.360030 9C 1pz 0.057750 0.002691 -0.045298 0.010124 -0.062891 0.013293 9C 1px 0.045804 -0.000684 -0.035924 0.043425 -0.067563 0.015368 9C 1py -0.064968 -0.026511 0.046917 -0.024809 0.074082 0.014995 9C 2pz -0.200202 0.072479 0.130124 0.055132 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0.023085 -0.017971 -0.000715 522 523 524 525 526 527 3.55889 3.56609 3.57619 3.59726 3.59972 3.61792 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.005568 0.000882 -0.003494 -0.002453 -0.002338 0.000109 0Cu 2s -0.002566 0.000546 -0.002877 -0.001011 -0.001105 0.000115 0Cu 3s -0.080640 0.012996 -0.052623 -0.035314 -0.033933 0.001689 0Cu 4s 0.100718 -0.018998 0.084944 0.043643 0.040382 -0.002391 0Cu 5s -0.067053 0.042764 -0.350744 -0.018889 -0.032564 -0.023977 0Cu 6s -0.178776 0.016353 0.007023 0.026819 -0.098842 0.023036 0Cu 1pz -0.005354 0.003391 -0.002574 -0.006707 -0.004081 0.003294 0Cu 1px -0.000073 -0.000731 0.011588 -0.002021 0.000411 0.001231 0Cu 1py 0.001124 0.000348 0.006586 0.005016 -0.006983 -0.001572 0Cu 2pz 0.022410 -0.014536 0.010693 0.023392 0.012777 -0.013073 0Cu 2px -0.000294 0.003186 -0.047095 0.005988 -0.002537 -0.004854 0Cu 2py -0.003479 -0.003822 -0.025775 -0.016469 0.024520 0.006326 0Cu 3pz -0.046196 0.033423 -0.022898 -0.025743 -0.002768 0.021485 0Cu 3px 0.005413 -0.006931 0.093605 0.000875 0.012428 0.007434 0Cu 3py 0.004987 0.020892 0.038611 0.008762 -0.027352 -0.010664 0Cu 1dz2 0.002798 -0.038315 -0.002207 0.020741 0.058222 0.050306 0Cu 1dxz -0.044822 -0.006520 -0.022590 -0.053336 -0.125117 -0.010000 0Cu 1dyz -0.015707 -0.082704 -0.010574 -0.066094 0.018996 0.025805 0Cu 1dx2y2 -0.004241 -0.020146 0.020467 -0.065550 -0.008616 0.007508 0Cu 1dxy -0.024637 -0.033683 -0.001586 0.108273 -0.063023 0.045935 0Cu 2dz2 -0.006274 0.043307 0.000304 -0.028456 -0.078822 -0.070747 0Cu 2dxz 0.065991 0.009902 0.033565 0.071979 0.179657 0.013181 0Cu 2dyz 0.017785 0.087479 0.012320 0.090485 -0.016482 -0.019710 0Cu 2dx2y2 0.005514 0.026842 -0.028956 0.093174 0.016702 -0.009643 0Cu 2dxy 0.036726 0.030926 0.005029 -0.157335 0.090386 -0.062828 0Cu 3dz2 -0.008976 0.033318 -0.002153 -0.012890 -0.006481 0.168717 0Cu 3dxz -0.009360 0.003615 -0.038492 0.014185 -0.029752 -0.026392 0Cu 3dyz -0.008764 0.093647 0.003964 -0.005452 -0.058086 0.317804 0Cu 3dx2y2 -0.001921 -0.006678 0.039062 -0.008915 -0.037084 0.046213 0Cu 3dxy -0.004373 0.058495 -0.013684 0.040725 -0.013756 0.162287 0Cu 4pz 0.054625 -0.018735 0.062337 0.483949 0.338601 0.062645 0Cu 4px -0.016285 -0.012915 -0.247088 0.184294 -0.021138 0.038705 0Cu 4py -0.264213 0.167146 0.135191 -0.337136 0.452094 -0.042975 0Cu 4dz2 -0.182104 -0.029536 -0.048828 0.071155 0.066810 -0.366180 0Cu 4dxz 0.227335 0.000698 0.006018 -0.229980 0.044725 0.020879 0Cu 4dyz -0.107026 -0.138444 -0.027423 -0.144099 -0.054083 -1.092056 0Cu 4dx2y2 0.037152 -0.021068 0.064260 -0.023355 -0.138495 -0.121626 0Cu 4dxy 0.136003 -0.291475 -0.066136 0.088900 -0.315378 -0.411528 0Cu 1f0 -0.002112 -0.001907 -0.003786 -0.004260 -0.002569 -0.000215 0Cu 1f+1 -0.002029 0.002678 0.001559 -0.005803 -0.005616 0.000230 0Cu 1f-1 0.001285 -0.003269 -0.002825 -0.002596 -0.000264 -0.002306 0Cu 1f+2 0.001737 -0.003005 0.000823 0.003853 0.003400 0.000850 0Cu 1f-2 0.003206 0.005238 -0.001663 0.004078 -0.004394 0.004208 0Cu 1f+3 -0.000069 -0.000362 0.004100 -0.004202 0.003249 -0.000670 0Cu 1f-3 -0.000068 -0.003878 0.000015 0.003361 -0.006461 -0.001551 1Cu 1s 0.006035 -0.000175 -0.002191 0.002375 0.002137 0.000289 1Cu 2s 0.002794 -0.000063 -0.002218 0.000823 0.000902 0.000101 1Cu 3s 0.087401 -0.002506 -0.033652 0.033945 0.030835 0.004143 1Cu 4s -0.110910 0.003296 0.061296 -0.040222 -0.035671 -0.004461 1Cu 5s 0.109866 0.007695 -0.338613 -0.010583 0.027530 -0.028513 1Cu 6s 0.180702 -0.019859 0.048376 -0.019359 0.097142 0.025332 1Cu 1pz -0.006374 0.003353 0.002751 -0.007760 -0.004012 -0.003012 1Cu 1px 0.001584 0.000577 -0.011551 -0.002949 0.000618 -0.001541 1Cu 1py 0.003214 0.001512 -0.006882 0.004191 -0.007305 0.001886 1Cu 2pz 0.026295 -0.014302 -0.010889 0.027407 0.012416 0.011861 1Cu 2px -0.007179 -0.002163 0.047134 0.009652 -0.003371 0.006092 1Cu 2py -0.011612 -0.008300 0.026131 -0.013237 0.025669 -0.007523 1Cu 3pz -0.051684 0.032059 0.020448 -0.030944 -0.000999 -0.018673 1Cu 3px 0.020411 0.003888 -0.094228 -0.005239 0.014071 -0.009620 1Cu 3py 0.017210 0.027158 -0.034025 0.003387 -0.027945 0.012573 1Cu 1dz2 -0.021487 0.027941 0.000771 -0.023674 -0.048969 0.052034 1Cu 1dxz 0.052862 0.006895 -0.018709 0.046182 0.118253 -0.010288 1Cu 1dyz 0.020876 0.084437 -0.003202 0.063557 -0.018433 0.037559 1Cu 1dx2y2 -0.005579 0.015060 0.013730 0.058073 0.010406 0.008038 1Cu 1dxy 0.026663 0.026744 0.015153 -0.101562 0.056479 0.046091 1Cu 2dz2 0.034062 -0.024275 -0.001252 0.032924 0.063792 -0.068414 1Cu 2dxz -0.076069 -0.010744 0.026616 -0.060180 -0.167673 0.013220 1Cu 2dyz -0.024043 -0.081304 0.006047 -0.084584 0.014390 -0.026158 1Cu 2dx2y2 0.008572 -0.018286 -0.019245 -0.080940 -0.019707 -0.009228 1Cu 2dxy -0.040029 -0.018205 -0.016181 0.146505 -0.080313 -0.058523 1Cu 3dz2 -0.004572 -0.058395 -0.014513 0.008041 0.020652 0.150705 1Cu 3dxz 0.011227 0.002297 -0.032099 -0.025075 0.018929 -0.026032 1Cu 3dyz -0.002528 -0.140491 -0.010478 -0.010270 0.070705 0.278917 1Cu 3dx2y2 -0.010583 -0.006980 0.040145 0.000198 0.040355 0.042208 1Cu 3dxy 0.005378 -0.076878 -0.021352 -0.038050 0.011004 0.144744 1Cu 4pz 0.060049 0.001307 -0.101536 0.463419 0.319157 -0.066077 1Cu 4px -0.062923 -0.038300 0.210824 0.182550 -0.026844 -0.037001 1Cu 4py -0.242153 0.182966 -0.085686 -0.329764 0.437881 0.033923 1Cu 4dz2 0.224709 0.052132 -0.016686 -0.066340 -0.079540 -0.359546 1Cu 4dxz -0.236190 0.015352 -0.059265 0.221065 -0.048468 0.005305 1Cu 4dyz 0.119533 0.146289 -0.019722 0.136232 0.033156 -1.043716 1Cu 4dx2y2 -0.034011 0.020518 0.067937 0.039763 0.133403 -0.107765 1Cu 4dxy -0.107937 0.310049 -0.022645 -0.091061 0.301983 -0.392371 1Cu 1f0 -0.003008 -0.002600 0.003379 -0.004449 -0.002285 -0.000121 1Cu 1f+1 -0.001526 0.003206 -0.000749 -0.005465 -0.005528 0.000062 1Cu 1f-1 0.000867 -0.004084 0.002623 -0.001918 0.000760 0.001934 1Cu 1f+2 0.001274 -0.002979 -0.001192 0.002699 0.003239 -0.001017 1Cu 1f-2 0.002552 0.005607 0.002307 0.004240 -0.003998 -0.003218 1Cu 1f+3 0.000852 -0.000131 -0.003419 -0.004030 0.003294 0.000657 1Cu 1f-3 -0.000215 -0.004396 -0.000773 0.003273 -0.006134 0.001348 2C 1s 0.006303 -0.000260 -0.004176 0.004098 -0.001368 0.002971 2C 2s 0.018230 -0.000191 -0.008117 0.010411 -0.001067 0.007765 2C 3s 0.041855 -0.063750 -0.222860 0.051690 -0.053382 0.082492 2C 4s -0.668976 0.164381 1.284652 -0.635704 -0.274112 -0.359533 2C 5s -0.418548 -0.669800 -1.044149 -0.782897 -3.458691 3.366080 2C 1pz -0.021606 -0.011967 -0.041095 0.005969 -0.016480 0.032057 2C 1px -0.071076 -0.056306 -0.030358 0.009057 -0.016866 -0.029318 2C 1py 0.133311 -0.015210 0.047173 -0.075368 0.049002 0.095618 2C 2pz -0.095769 0.094018 0.410508 -0.150107 -0.051409 -0.497233 2C 2px 0.018384 0.335116 0.013580 -0.031982 0.083043 -0.222559 2C 2py 0.046987 -0.130663 0.124935 0.331016 -0.669689 0.063100 2C 3pz -0.231347 -0.188722 -0.152426 -0.146309 -0.846183 0.655206 2C 3px -0.000161 0.003569 0.015851 0.012828 -0.198821 0.190173 2C 3py -0.286256 0.059997 -0.127108 -0.316624 -0.369415 0.268606 2C 1dz2 0.330723 0.038676 0.123949 -0.166219 0.068354 0.203113 2C 1dxz 0.282899 -0.074559 0.135318 -0.133136 0.038210 0.201852 2C 1dyz -0.131895 -0.050075 -0.116197 0.121489 -0.032749 -0.065838 2C 1dx2y2 -0.114186 0.019570 -0.019096 -0.083745 0.027019 -0.124528 2C 1dxy -0.108550 0.008378 -0.015229 0.004102 0.014360 -0.073474 2C 2dz2 -0.317636 -0.093311 -0.040806 0.064553 -0.108193 -0.336598 2C 2dxz -0.243737 0.219661 -0.188248 0.173124 -0.246994 -0.166400 2C 2dyz 0.071334 0.058321 0.156060 0.059527 -0.021732 -0.261509 2C 2dx2y2 0.230641 0.060004 0.140512 -0.131163 0.315710 0.088518 2C 2dxy 0.228859 0.247571 0.074258 -0.013978 0.127721 -0.010616 2C 1f0 -0.014944 -0.101064 0.039021 -0.101552 0.001776 0.023685 2C 1f+1 0.184019 0.046241 0.007327 -0.050942 -0.076001 0.120696 2C 1f-1 -0.196042 0.090918 -0.073063 0.087357 -0.043010 -0.242947 2C 1f+2 0.065112 0.206943 -0.115318 0.036399 0.027607 0.010658 2C 1f-2 -0.070791 0.049820 0.048153 -0.022913 0.042755 -0.037512 2C 1f+3 0.028594 0.163802 -0.133900 0.138444 -0.063443 -0.082924 2C 1f-3 0.256087 0.153779 0.030818 -0.023270 -0.040830 0.130670 3C 1s -0.002912 0.001929 -0.003875 -0.001832 -0.004367 -0.003002 3C 2s -0.007690 0.004812 -0.007521 -0.002202 -0.010735 -0.007664 3C 3s -0.022120 0.053974 -0.215400 -0.068345 -0.071291 -0.096291 3C 4s 0.241521 -0.304750 1.286256 -0.213449 0.733610 0.411198 3C 5s -0.529214 0.610131 -0.705415 -3.556181 0.512929 -3.471328 3C 1pz -0.017578 0.054272 0.031559 0.040681 0.069546 -0.079845 3C 1px -0.006030 0.079981 0.008054 0.018696 0.010387 -0.063469 3C 1py -0.010501 0.024534 0.040871 0.025369 0.007683 0.021771 3C 2pz 0.032761 -0.048053 0.167271 -0.654476 -0.331637 -0.013514 3C 2px -0.028965 -0.246677 0.246820 -0.295857 0.091747 -0.076423 3C 2py 0.083458 -0.001186 -0.348170 -0.008635 -0.176613 -0.558107 3C 3pz -0.148896 0.098490 -0.097221 -0.303378 0.248503 -0.266275 3C 3px -0.060047 -0.033064 -0.084879 -0.274901 0.136120 -0.176526 3C 3py 0.008224 -0.058223 0.040954 0.857422 -0.074614 0.688736 3C 1dz2 0.066425 -0.058420 -0.009940 -0.045745 -0.121849 -0.017748 3C 1dxz 0.018508 -0.002110 -0.022795 -0.041994 -0.075470 -0.043391 3C 1dyz -0.042235 0.128102 0.089551 0.026727 0.101524 -0.089743 3C 1dx2y2 0.072695 -0.180939 -0.153590 -0.041768 -0.177995 0.289964 3C 1dxy 0.018152 -0.091477 0.010229 -0.010024 0.030108 0.064120 3C 2dz2 -0.038052 0.082731 -0.092820 -0.195344 -0.087687 -0.129716 3C 2dxz 0.009082 -0.226173 0.008403 -0.223591 -0.053581 0.112010 3C 2dyz 0.063844 -0.129446 -0.135699 -0.064153 0.050796 -0.224010 3C 2dx2y2 -0.052411 0.023762 0.178997 0.297265 0.233449 -0.316869 3C 2dxy 0.012523 0.260351 -0.077420 0.102791 -0.065776 -0.179857 3C 1f0 -0.069249 0.274006 -0.042175 -0.030847 -0.005316 -0.210979 3C 1f+1 0.007246 -0.035944 0.177902 0.022154 0.144794 -0.138868 3C 1f-1 -0.031157 0.074989 -0.045071 0.028683 0.045587 -0.008557 3C 1f+2 -0.010458 -0.140405 0.079433 -0.006960 0.092249 -0.117242 3C 1f-2 0.024400 -0.116143 0.091744 0.086686 0.110218 -0.101405 3C 1f+3 0.019316 -0.188282 0.139851 -0.017534 0.140437 0.003137 3C 1f-3 0.059575 -0.133078 -0.001592 0.087473 -0.031093 0.117448 4C 1s -0.000533 -0.000246 -0.003933 0.005036 -0.000647 -0.001505 4C 2s -0.002388 -0.001880 -0.013229 0.012783 -0.007066 -0.002563 4C 3s -0.286206 0.261563 0.257748 0.060327 0.576164 -0.616231 4C 4s 2.202682 -1.499713 -0.613700 -1.157384 -2.915363 3.834304 4C 5s 1.503307 -0.541762 0.498051 -0.305337 -0.076679 4.443735 4C 1pz -0.029131 0.056825 -0.125752 0.082125 -0.041432 -0.105284 4C 1px -0.060656 -0.109370 0.013933 -0.003997 0.007544 -0.021967 4C 1py -0.116319 -0.021645 -0.027537 -0.013812 -0.037020 -0.054958 4C 2pz 0.146425 -0.533719 0.861065 -0.534699 -0.645236 0.427341 4C 2px 0.419747 0.882172 -0.039956 0.034822 -0.240882 0.034644 4C 2py 0.522039 0.087383 0.029470 0.076833 -0.499434 0.141427 4C 3pz -0.089082 -0.711628 -0.547719 -1.516062 -3.271089 5.142352 4C 3px 0.149272 -0.138102 -0.200820 -0.358145 -0.541880 0.929739 4C 3py -0.010911 -0.795439 -0.309713 -0.364966 -2.424426 3.559783 4C 1dz2 -0.097907 -0.016410 -0.034347 0.142700 -0.100893 -0.011861 4C 1dxz -0.115812 -0.053494 -0.057442 0.086456 -0.049389 -0.004078 4C 1dyz 0.074764 0.034864 0.116588 -0.151774 0.055985 -0.010498 4C 1dx2y2 0.105766 -0.053278 0.021380 0.099169 -0.035649 0.002934 4C 1dxy 0.088872 -0.026901 0.054548 -0.020302 0.020451 -0.002681 4C 2dz2 -0.217526 -0.288004 0.245286 -0.503990 0.826375 -0.132387 4C 2dxz 0.277069 1.114362 -0.045642 0.082552 0.604945 -0.360519 4C 2dyz 0.119323 -0.134400 -0.367132 0.365097 -0.022996 0.350196 4C 2dx2y2 0.036364 -0.127637 0.067704 -0.581669 -0.710015 0.571856 4C 2dxy 0.293389 0.539301 -0.222163 0.016807 -0.437763 0.431134 4C 1f0 -0.165196 -0.038712 -0.040294 0.114653 -0.036189 -0.069096 4C 1f+1 -0.046365 0.077499 -0.219091 0.265441 -0.031880 -0.117836 4C 1f-1 -0.091593 -0.124580 0.118853 -0.103980 0.070066 -0.041035 4C 1f+2 -0.124389 -0.218964 0.113204 -0.080443 -0.094562 0.100504 4C 1f-2 -0.035825 0.222900 0.213050 -0.179345 0.068363 0.028318 4C 1f+3 0.135611 -0.090853 -0.188050 0.182159 -0.064893 0.034453 4C 1f-3 -0.249955 -0.140393 0.275659 -0.244444 0.236160 -0.053182 5C 1s -0.000706 -0.000517 -0.003704 -0.000917 -0.004926 0.001249 5C 2s -0.002539 -0.000486 -0.012185 -0.008115 -0.012918 0.001700 5C 3s 0.090960 -0.235746 0.205970 0.640081 -0.020168 0.636090 5C 4s -0.425426 1.578356 -0.399467 -3.265126 0.929644 -3.895245 5C 5s 0.065626 0.613917 0.535871 -0.216089 0.272042 -4.404249 5C 1pz 0.025540 -0.078213 0.004053 -0.025591 0.027838 0.040160 5C 1px -0.020334 0.110258 -0.094058 -0.027135 -0.063914 0.054168 5C 1py 0.003870 0.029077 0.098469 0.031576 0.074551 -0.098674 5C 2pz -0.134874 0.536896 -0.106276 -0.474691 -0.203149 -0.034363 5C 2px 0.061413 -0.851893 0.620204 -0.318499 0.495753 -0.398927 5C 2py 0.013953 -0.269027 -0.768173 0.718362 -0.472399 0.332739 5C 3pz 0.003167 0.248726 -0.007139 -2.285175 0.192601 -3.191463 5C 3px 0.000491 0.239845 0.038574 -1.341055 0.186777 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0.274808 -0.065901 -0.109283 -0.087571 -0.057263 5C 1f+3 0.027087 0.006290 -0.030911 0.095375 -0.071727 0.129475 5C 1f-3 0.016013 -0.076710 0.279840 0.066844 0.344801 -0.094047 6C 1s 0.001336 0.000735 -0.003682 0.000483 0.005038 0.001277 6C 2s 0.004723 0.001532 -0.012884 0.006819 0.013191 0.001869 6C 3s -0.153897 0.187659 0.317713 -0.626318 0.028274 0.630442 6C 4s 0.661941 -1.330200 -1.025324 3.272290 -1.002988 -3.877035 6C 5s -0.032971 -0.490540 0.422376 0.309040 -0.375055 -4.417389 6C 1pz 0.034863 -0.068270 -0.001383 -0.024082 0.024324 -0.044712 6C 1px -0.052025 0.095938 0.098815 -0.025153 -0.062995 -0.047133 6C 1py 0.019058 0.038797 -0.094997 0.022277 0.077129 0.100028 6C 2pz -0.206125 0.483049 0.170672 -0.474745 -0.184968 0.061590 6C 2px 0.283848 -0.756793 -0.628184 -0.310876 0.476582 0.304110 6C 2py -0.110004 -0.356609 0.650962 0.777826 -0.485118 -0.327921 6C 3pz -0.094395 0.185405 0.345361 -2.309591 0.242367 3.158006 6C 3px -0.024245 0.217991 0.185395 -1.348072 0.220238 2.060081 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-0.012732 0.065374 -0.020640 0.017434 31O 1py -0.047857 -0.111201 0.096196 -0.212622 0.010549 0.076546 31O 2pz 0.117312 0.048346 -0.191727 -0.465001 0.375941 0.317672 31O 2px 0.104712 -0.505626 -0.164102 0.094750 0.141292 -0.253859 31O 2py 0.247091 -0.103772 -0.420438 0.840760 0.047604 -0.397801 31O 3pz -0.179444 0.271256 0.032036 0.011800 0.115921 0.295813 31O 3px 0.258486 -0.491784 -0.256847 1.308310 -0.374112 -1.542994 31O 3py -0.176292 -0.099187 0.260617 -0.299333 0.037017 -0.099193 31O 1dz2 -0.003753 0.006433 0.010777 -0.003229 -0.015017 0.003186 31O 1dxz 0.001519 0.006902 -0.002836 -0.006072 -0.001301 0.002396 31O 1dyz -0.000427 0.002933 -0.005967 0.011443 0.004251 -0.003068 31O 1dx2y2 0.002085 -0.012181 0.002883 0.004406 -0.007793 -0.005464 31O 1dxy 0.011829 -0.014455 -0.007926 0.005232 0.003649 -0.001492 31O 2dz2 0.094243 -0.085304 -0.198081 0.064941 0.219350 -0.033277 31O 2dxz -0.018227 -0.048320 0.104030 0.019808 -0.154812 -0.066212 31O 2dyz 0.007055 -0.002435 0.014739 0.145894 -0.105086 -0.089576 31O 2dx2y2 0.012698 0.090251 -0.075980 0.126415 0.038224 0.039005 31O 2dxy -0.056781 0.074247 0.085253 -0.125184 -0.086392 0.090354 31O 1f0 0.000887 -0.014031 0.014010 0.007717 -0.024194 -0.020956 31O 1f+1 0.006089 -0.011951 -0.002284 -0.018927 -0.001824 0.004820 31O 1f-1 0.016571 -0.010568 -0.035142 0.011701 0.026829 -0.004024 31O 1f+2 -0.010955 0.022362 0.006196 0.001672 0.012556 0.005494 31O 1f-2 -0.009077 0.027479 0.015961 -0.018341 -0.011086 0.012924 31O 1f+3 0.001443 -0.012420 0.002935 -0.019028 -0.008615 0.005094 31O 1f-3 -0.007280 0.008035 0.025727 -0.020244 -0.026161 -0.004251 32O 1s -0.002278 0.001895 0.003082 -0.001308 0.003731 0.000222 32O 2s -0.007853 0.007066 0.011009 -0.004766 0.014375 0.000700 32O 3s 0.062968 -0.065222 -0.095080 0.042320 -0.140935 -0.003477 32O 4s -0.107763 0.134790 0.162203 -0.085388 0.313073 0.003702 32O 5s 0.014066 -0.066883 0.040781 0.054174 -0.204404 -0.027933 32O 1pz -0.000673 0.022073 0.006930 0.002902 -0.000131 0.020971 32O 1px 0.022039 0.009885 -0.025420 0.014912 0.009363 0.004364 32O 1py -0.003521 0.008844 -0.008223 -0.003743 0.012749 -0.001000 32O 2pz -0.026182 -0.101439 -0.011909 0.025623 0.035226 -0.133511 32O 2px -0.042981 -0.053620 0.026689 -0.012389 -0.036694 -0.037290 32O 2py -0.004173 -0.003019 0.039484 -0.000067 0.014467 -0.001254 32O 3pz -0.035577 0.062450 -0.021672 0.037213 0.086093 -0.059227 32O 3px -0.020039 -0.013385 -0.006238 0.059091 -0.065966 -0.036906 32O 3py -0.009556 0.057190 0.023236 -0.024044 0.056170 0.004326 32O 1dz2 0.001371 0.000700 -0.001633 0.002605 -0.001125 0.002025 32O 1dxz 0.000747 0.000162 -0.002774 -0.002443 -0.000316 0.000043 32O 1dyz 0.000591 0.005777 -0.000575 -0.000359 0.001480 0.005656 32O 1dx2y2 -0.003582 0.000127 0.002409 -0.001167 -0.001174 0.000030 32O 1dxy 0.002636 0.002108 0.001221 0.000117 -0.004022 0.003115 32O 2dz2 -0.009616 -0.007558 0.003346 0.021512 0.034454 -0.030147 32O 2dxz 0.007184 0.033227 0.001679 -0.034217 0.001523 0.040146 32O 2dyz -0.013374 -0.020673 -0.001872 0.022073 0.036219 -0.047457 32O 2dx2y2 -0.007522 0.012039 0.009201 -0.012258 -0.007914 0.014794 32O 2dxy 0.003597 -0.022766 -0.010541 0.018452 -0.035567 -0.014175 32O 1f0 0.001080 0.000705 -0.000129 -0.001010 -0.004465 0.002516 32O 1f+1 0.000542 0.002415 0.000401 -0.004408 -0.000633 0.001656 32O 1f-1 -0.000316 0.001078 -0.001530 -0.001417 -0.005745 0.001384 32O 1f+2 -0.001369 0.001651 0.001561 0.003611 0.003512 0.001306 32O 1f-2 0.000625 -0.006310 -0.000079 0.003925 -0.003302 -0.003190 32O 1f+3 -0.003172 0.001802 0.002739 -0.003155 0.000303 -0.000772 32O 1f-3 0.005103 0.001665 0.000429 -0.001846 -0.002897 0.002828 33O 1s -0.016744 0.004954 0.006123 0.010991 0.023219 0.028209 33O 2s -0.057407 0.013197 0.018562 0.036415 0.080657 0.097294 33O 3s 0.445686 0.038247 -0.074916 -0.220380 -0.600382 -0.707245 33O 4s -1.102896 -0.851296 -0.211953 0.140596 1.057132 1.248619 33O 5s 1.742820 -1.285220 -0.028326 -1.647358 -4.138320 -5.355520 33O 1pz -0.081240 -0.085299 -0.180612 -0.065087 0.243341 0.095538 33O 1px -0.043084 0.025117 -0.032634 -0.026434 0.022831 -0.022265 33O 1py 0.001354 -0.033665 0.061686 0.074027 0.111382 0.067477 33O 2pz 0.237924 -0.240150 0.319899 -0.013283 -0.890467 -0.569491 33O 2px 0.104971 0.474563 0.326831 0.368574 0.122784 0.386505 33O 2py -0.011841 0.051268 -0.235049 -0.326285 -0.305567 -0.256831 33O 3pz 0.163454 -0.121943 -0.308133 -0.019730 0.188594 -0.235854 33O 3px -0.569781 0.464712 0.038851 0.519339 1.111055 1.567398 33O 3py -0.089240 0.211210 0.014980 0.108648 0.598643 0.532505 33O 1dz2 -0.003201 -0.003558 -0.007816 -0.016324 -0.001201 -0.002346 33O 1dxz 0.006699 -0.007996 -0.009558 -0.010358 0.001405 -0.004245 33O 1dyz 0.006230 -0.005944 0.008951 0.005752 -0.012041 -0.002565 33O 1dx2y2 -0.000236 0.013507 0.007023 0.001070 0.003114 0.002772 33O 1dxy 0.001923 0.001954 -0.010615 -0.008172 0.000613 -0.004536 33O 2dz2 0.143463 0.007210 0.219832 0.194856 -0.210637 -0.040747 33O 2dxz -0.142204 0.067969 -0.007917 0.025132 0.139140 0.138383 33O 2dyz -0.006659 0.019639 -0.093689 -0.172156 -0.036061 -0.108753 33O 2dx2y2 0.010966 -0.060987 -0.097335 -0.104653 0.030317 -0.065967 33O 2dxy 0.035163 -0.054406 0.127869 0.190800 -0.012123 0.033020 33O 1f0 -0.019155 0.010597 -0.027600 -0.030324 0.019454 0.010470 33O 1f+1 0.021805 0.017942 0.019964 0.015736 -0.007426 0.007311 33O 1f-1 0.001907 0.001502 0.018009 0.016956 -0.018016 0.003305 33O 1f+2 -0.007743 -0.030733 -0.020157 -0.014353 -0.014065 -0.020522 33O 1f-2 0.001805 0.007450 -0.010608 -0.002875 0.001373 0.000412 33O 1f+3 0.025370 -0.005359 -0.003836 -0.026276 -0.005254 -0.020659 33O 1f-3 0.003912 -0.002608 0.007985 0.012624 -0.021517 -0.006070 34O 1s 0.000425 -0.013410 0.004547 0.022385 -0.011782 -0.031133 34O 2s 0.002137 -0.049499 0.013011 0.076919 -0.039058 -0.107793 34O 3s -0.035193 0.479146 -0.031856 -0.543078 0.237966 0.797537 34O 4s 0.198732 -1.543197 -0.272574 0.804299 -0.170275 -1.466047 34O 5s -0.311958 1.459104 0.151922 -4.261690 1.796933 5.566678 34O 1pz -0.049078 -0.077566 0.059760 0.081093 -0.064162 -0.066969 34O 1px 0.016454 -0.101830 -0.058659 0.094341 -0.002209 -0.086816 34O 1py -0.103958 0.189918 0.199625 -0.202121 -0.083693 0.100446 34O 2pz 0.139188 0.236456 -0.204681 -0.179027 0.249413 0.200819 34O 2px 0.024749 -0.133372 -0.130774 -0.663349 0.392859 0.636631 34O 2py 0.270812 -0.428815 -0.502666 0.687807 0.188631 -0.381898 34O 3pz -0.045910 -0.129186 -0.038113 0.721701 -0.201402 -0.720810 34O 3px 0.048416 0.247231 -0.140702 -0.825544 0.403295 1.427522 34O 3py -0.320098 0.277516 0.274010 -0.727219 0.262920 0.588672 34O 1dz2 0.005414 -0.007816 -0.003901 -0.001941 -0.003849 0.001858 34O 1dxz -0.007065 -0.003557 0.012503 -0.008644 -0.007949 -0.002926 34O 1dyz 0.001249 -0.003133 -0.004883 0.009692 0.002333 -0.005148 34O 1dx2y2 -0.002200 0.005463 0.016491 0.001407 -0.018199 -0.003553 34O 1dxy -0.002189 0.002523 0.000904 0.006877 -0.006689 0.000018 34O 2dz2 0.011272 -0.035464 0.009358 0.083661 -0.047167 -0.097933 34O 2dxz 0.045904 0.063798 -0.169423 0.023113 0.209816 0.046732 34O 2dyz -0.023955 0.000932 0.055962 0.005528 -0.084579 -0.070838 34O 2dx2y2 0.051409 -0.016433 -0.154072 -0.029450 0.170726 0.109846 34O 2dxy 0.107620 -0.133935 -0.222569 0.244138 0.150997 -0.103376 34O 1f0 0.004720 -0.003831 -0.013535 -0.008656 0.012106 0.013781 34O 1f+1 -0.000894 0.004968 0.022068 0.004048 -0.038141 -0.016600 34O 1f-1 0.012130 -0.015280 -0.015403 -0.005135 0.007343 -0.003837 34O 1f+2 0.002466 -0.007457 -0.002076 0.018299 0.005515 -0.009657 34O 1f-2 0.017941 -0.010671 -0.032857 0.026771 0.024424 -0.000135 34O 1f+3 0.004685 0.009856 -0.012007 0.023557 0.012811 -0.022904 34O 1f-3 0.012462 -0.025041 -0.013739 0.001133 0.005204 0.003263 35O 1s -0.024236 0.011247 -0.005565 0.008117 0.020764 0.028890 35O 2s -0.078542 0.042350 -0.018750 0.029111 0.071078 0.100308 35O 3s 0.481626 -0.425205 0.106462 -0.250364 -0.487831 -0.764759 35O 4s -0.470575 1.383908 0.058525 0.695814 0.622298 1.522782 35O 5s 2.107971 -1.406382 0.799284 -1.495396 -3.962643 -5.232497 35O 1pz 0.052587 0.196432 -0.075282 0.018147 0.171695 0.065896 35O 1px 0.078748 0.070376 -0.028960 0.014476 0.055040 0.062946 35O 1py 0.126933 0.165605 0.111685 0.135493 0.084342 0.081937 35O 2pz -0.076227 -0.493995 0.236979 -0.018168 -0.559135 -0.228001 35O 2px 0.332280 0.183824 0.309099 0.043601 -0.581936 -0.417208 35O 2py -0.122155 -0.265080 -0.237874 -0.430642 -0.406833 -0.352449 35O 3pz -0.010357 0.255529 -0.297610 0.345383 0.827030 0.661783 35O 3px 0.892246 -0.279435 0.055250 -0.278579 -0.840624 -1.436393 35O 3py 0.387684 0.153069 0.008659 0.024699 0.214625 -0.074774 35O 1dz2 0.011506 0.006921 -0.000802 -0.009889 -0.001976 -0.000181 35O 1dxz -0.007136 0.002796 -0.006955 -0.009587 -0.004067 -0.002722 35O 1dyz 0.001166 -0.004721 0.002913 0.001190 -0.011787 -0.004094 35O 1dx2y2 -0.018807 -0.009433 -0.010253 -0.012102 0.008861 0.003357 35O 1dxy -0.008047 -0.003309 0.006539 0.002084 -0.002373 0.000765 35O 2dz2 -0.095309 -0.015929 0.062135 0.067178 0.010940 0.075711 35O 2dxz 0.015473 -0.128214 0.104355 0.099502 -0.164868 -0.009783 35O 2dyz -0.006334 -0.065119 0.040253 -0.007644 -0.096766 -0.047417 35O 2dx2y2 0.240709 0.055530 0.173150 0.183567 -0.091144 -0.071455 35O 2dxy 0.004719 -0.049388 -0.130528 -0.219239 -0.061729 -0.101988 35O 1f0 -0.004060 -0.010975 -0.011641 -0.005807 -0.000858 -0.000534 35O 1f+1 -0.009745 -0.002451 -0.028545 -0.032711 0.021012 -0.002231 35O 1f-1 -0.013849 -0.015887 -0.023799 -0.018952 0.010922 -0.000998 35O 1f+2 -0.010829 0.017339 -0.016648 -0.016084 0.023342 0.009461 35O 1f-2 -0.017463 -0.004816 0.000286 0.013864 -0.017381 -0.004763 35O 1f+3 0.004876 0.011148 0.013983 0.010415 0.015040 0.010552 35O 1f-3 -0.031239 -0.020559 -0.002416 0.019033 0.009354 0.019352 528 529 530 531 532 533 3.66341 3.66438 3.66494 3.71065 3.72328 3.72664 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.002192 0.004279 0.001821 0.000551 0.000078 -0.002434 0Cu 2s 0.001205 0.002812 0.001332 0.004592 0.000382 -0.001102 0Cu 3s 0.032084 0.063403 0.027190 0.015110 0.001544 -0.035143 0Cu 4s -0.042350 -0.086810 -0.039751 -0.071649 -0.019289 0.050766 0Cu 5s 0.023542 -0.041667 0.166004 0.654072 0.134030 -0.891598 0Cu 6s 0.042856 0.074754 -0.010644 0.045308 0.305922 0.065879 0Cu 1pz 0.001558 -0.001424 0.007410 0.007865 0.003442 0.002369 0Cu 1px 0.001388 0.001067 0.002574 -0.022367 -0.004537 -0.006367 0Cu 1py -0.000142 -0.005503 -0.000256 -0.001362 0.005462 -0.004882 0Cu 2pz -0.004973 0.006654 -0.029017 -0.032767 -0.012451 -0.010676 0Cu 2px -0.005343 -0.003073 -0.010487 0.092731 0.015564 0.028312 0Cu 2py 0.000759 0.020719 0.002526 0.005495 -0.021597 0.020231 0Cu 3pz -0.007413 -0.021638 0.037160 0.069719 0.011313 0.030007 0Cu 3px 0.005596 -0.007941 0.018924 -0.195893 0.000030 -0.080163 0Cu 3py -0.000634 -0.015170 -0.021038 -0.010496 0.040143 -0.046282 0Cu 1dz2 -0.153297 0.031881 0.193907 -0.045143 -0.057091 0.049390 0Cu 1dxz -0.162867 0.051827 -0.120464 -0.017874 0.003133 0.023684 0Cu 1dyz 0.055897 -0.093267 -0.080638 0.000040 -0.067873 -0.008116 0Cu 1dx2y2 -0.190317 -0.011991 0.022904 0.038086 0.033559 -0.033995 0Cu 1dxy 0.061019 0.201166 -0.028636 0.027521 0.208159 -0.008160 0Cu 2dz2 0.249710 -0.051991 -0.308495 0.068669 0.084564 -0.072561 0Cu 2dxz 0.253053 -0.082967 0.186949 0.021994 -0.012417 -0.027310 0Cu 2dyz -0.065230 0.134930 0.114433 0.000925 0.105461 0.014867 0Cu 2dx2y2 0.302393 0.016289 -0.035332 -0.051566 -0.042332 0.039702 0Cu 2dxy -0.087633 -0.317902 0.037960 -0.040349 -0.328805 0.008522 0Cu 3dz2 -0.227431 0.035354 0.242656 -0.013950 0.010320 0.012965 0Cu 3dxz -0.156742 0.056785 -0.132937 0.047375 0.084292 -0.049752 0Cu 3dyz -0.188150 -0.054558 0.008864 -0.011516 -0.028457 -0.013814 0Cu 3dx2y2 -0.230753 -0.012512 0.005372 -0.052693 -0.082035 0.064668 0Cu 3dxy -0.020018 0.242090 -0.001125 -0.006398 0.197535 0.024048 0Cu 4pz 0.321965 0.141231 0.463531 -0.122036 -0.044770 -0.125666 0Cu 4px 0.106812 0.228515 0.048861 0.440850 -0.202913 0.542781 0Cu 4py -0.097144 -0.555750 0.270894 0.052810 -0.200171 0.320525 0Cu 4dz2 0.105497 0.054469 -0.014031 0.100779 0.651088 -0.494545 0Cu 4dxz -0.048870 -0.107823 0.055815 0.137848 0.703333 -0.469471 0Cu 4dyz 0.276401 0.109007 -0.257030 0.040790 0.273104 -0.227040 0Cu 4dx2y2 -0.014139 0.062818 -0.060622 -0.301612 -0.957951 0.672228 0Cu 4dxy 0.045560 0.141820 -0.151122 -0.130776 -0.317581 0.129587 0Cu 1f0 0.003309 0.005337 0.000633 -0.001280 0.006562 -0.005020 0Cu 1f+1 -0.001068 -0.000954 -0.001682 0.001165 -0.003758 0.003284 0Cu 1f-1 -0.003084 0.006373 -0.010461 0.000071 -0.000830 -0.001527 0Cu 1f+2 0.006662 0.009362 0.005922 0.003675 -0.009543 0.005008 0Cu 1f-2 -0.001353 0.008571 -0.004051 0.000836 -0.004071 0.000806 0Cu 1f+3 -0.002463 -0.003512 -0.001630 0.003157 -0.009561 0.006771 0Cu 1f-3 0.000256 0.002422 -0.002895 0.000973 -0.005507 0.002632 1Cu 1s 0.002384 0.004165 0.001612 -0.000679 0.000653 -0.002370 1Cu 2s 0.001790 0.002478 0.001100 -0.004809 -0.000269 -0.001358 1Cu 3s 0.035685 0.061283 0.023934 -0.017208 0.008666 -0.034650 1Cu 4s -0.051721 -0.081098 -0.034926 0.075422 0.006267 0.055539 1Cu 5s 0.094642 -0.077972 0.147285 -0.648671 0.056579 -0.912041 1Cu 6s 0.012651 0.079720 0.010361 -0.044994 -0.310612 0.001214 1Cu 1pz -0.004572 0.002863 -0.006431 0.007683 0.003641 -0.001582 1Cu 1px -0.001924 -0.001003 -0.001775 -0.022336 -0.005603 0.005170 1Cu 1py 0.003006 0.004882 -0.000880 -0.001396 0.003514 0.005899 1Cu 2pz 0.017957 -0.012709 0.024761 -0.032030 -0.013393 0.007838 1Cu 2px 0.007335 0.002859 0.007337 0.092590 0.020458 -0.023950 1Cu 2py -0.012401 -0.018236 0.002178 0.005594 -0.013563 -0.024226 1Cu 3pz -0.023573 0.035038 -0.026105 0.068615 0.014228 -0.027413 1Cu 3px -0.008177 0.008303 -0.013398 -0.195579 -0.015334 0.077242 1Cu 3py 0.023794 0.010163 0.011129 -0.010164 0.022844 0.053496 1Cu 1dz2 0.217280 -0.097425 -0.013233 0.045079 0.047364 0.062876 1Cu 1dxz 0.006165 -0.006137 -0.198765 0.012205 -0.008818 0.021114 1Cu 1dyz -0.126979 -0.025954 0.015684 0.001513 0.064687 0.004414 1Cu 1dx2y2 0.089835 -0.107115 -0.121919 -0.040931 -0.021084 -0.041389 1Cu 1dxy 0.052470 0.190470 -0.016481 -0.029439 -0.196816 -0.049185 1Cu 2dz2 -0.347639 0.156229 0.025947 -0.067951 -0.069832 -0.091965 1Cu 2dxz -0.011652 0.008028 0.306634 -0.012887 0.019153 -0.021361 1Cu 2dyz 0.172554 0.044596 -0.012801 -0.003217 -0.099649 -0.004287 1Cu 2dx2y2 -0.143176 0.166161 0.194513 0.055705 0.025516 0.048457 1Cu 2dxy -0.092053 -0.292623 0.027853 0.042996 0.309112 0.072661 1Cu 3dz2 0.288596 -0.145375 -0.040443 0.013026 -0.011677 0.009813 1Cu 3dxz -0.001520 0.001575 -0.193862 -0.053325 -0.073001 -0.070495 1Cu 3dyz 0.080041 -0.138904 -0.122044 0.012161 0.025447 -0.012210 1Cu 3dx2y2 0.095150 -0.116691 -0.165051 0.049096 0.071699 0.083021 1Cu 3dxy 0.132391 0.170151 -0.071030 0.004180 -0.186348 -0.013359 1Cu 4pz -0.294288 -0.162192 -0.509639 -0.133323 -0.058800 0.107598 1Cu 4px -0.110487 -0.238583 -0.064763 0.441712 -0.082646 -0.573089 1Cu 4py 0.035876 0.604569 -0.255848 0.041900 -0.122329 -0.355024 1Cu 4dz2 -0.024009 0.091021 0.088658 -0.094419 -0.546603 -0.637723 1Cu 4dxz 0.004032 -0.145944 0.019246 -0.132479 -0.576973 -0.607194 1Cu 4dyz -0.278160 0.295733 0.059790 -0.040527 -0.254221 -0.312276 1Cu 4dx2y2 -0.015436 0.077456 -0.080828 0.294635 0.787168 0.866853 1Cu 4dxy -0.075462 0.202104 -0.101512 0.126814 0.264675 0.184053 1Cu 1f0 -0.001510 -0.005611 -0.001363 -0.001446 0.005309 0.006251 1Cu 1f+1 0.001314 0.000882 0.001734 0.001297 -0.003087 -0.003845 1Cu 1f-1 0.003405 -0.006319 0.010199 0.000377 -0.001380 0.001220 1Cu 1f+2 -0.006198 -0.009438 -0.006132 0.003721 -0.007951 -0.006770 1Cu 1f-2 -0.002029 -0.007553 0.005735 0.001171 -0.003898 -0.001734 1Cu 1f+3 0.001883 0.003679 0.001796 0.003368 -0.008017 -0.008447 1Cu 1f-3 0.001185 -0.003214 0.002353 0.001164 -0.004662 -0.003635 2C 1s 0.000154 0.000027 -0.000352 0.000172 -0.000344 -0.000882 2C 2s 0.000024 0.000529 -0.001386 0.000991 0.000001 -0.001986 2C 3s -0.001210 -0.042519 0.017971 -0.043402 -0.141119 0.027129 2C 4s 0.021936 0.188339 -0.074472 0.191655 0.775804 0.074321 2C 5s 0.067351 -0.561987 0.083991 -0.326558 -0.107357 -0.078002 2C 1pz 0.032446 -0.031662 0.028046 -0.038372 -0.046200 0.029467 2C 1px -0.104375 0.039758 -0.067330 0.063402 -0.000791 -0.003690 2C 1py -0.042565 0.005458 -0.027633 0.020846 -0.022015 0.006763 2C 2pz 0.291728 0.048386 -0.003395 -0.026114 0.357539 0.070986 2C 2px -0.583107 0.334940 -0.101184 0.357049 -0.013905 -0.229351 2C 2py -0.197949 0.143241 -0.090628 0.187227 0.214196 0.073665 2C 3pz -0.034566 -0.096750 -0.025448 -0.049130 -0.009023 -0.067498 2C 3px 0.157490 -0.105651 0.168350 -0.060502 0.160562 0.068021 2C 3py 0.078647 -0.077663 0.065515 -0.060670 0.072947 0.014446 2C 1dz2 -0.027050 -0.003849 0.029802 0.026994 0.000122 0.019097 2C 1dxz -0.042358 0.006423 -0.122759 0.009845 -0.006641 0.016557 2C 1dyz -0.090040 0.035487 -0.035074 0.036179 -0.059664 0.004285 2C 1dx2y2 -0.135166 0.084548 -0.064835 0.083420 0.010503 -0.043308 2C 1dxy 0.278012 -0.130460 0.064508 -0.186063 -0.007238 0.068984 2C 2dz2 0.089483 0.019390 -0.095477 -0.007515 0.095103 0.020475 2C 2dxz 0.041897 0.021485 0.230886 -0.003423 0.027357 -0.007119 2C 2dyz -0.040978 0.098332 -0.056701 0.089916 0.165607 -0.038485 2C 2dx2y2 -0.075970 0.009026 -0.045992 0.035283 -0.050720 -0.065587 2C 2dxy 0.101819 0.011672 0.219365 -0.036591 0.026729 -0.054319 2C 1f0 -0.015787 -0.002450 -0.111195 0.038682 0.019969 0.027082 2C 1f+1 0.011396 0.010671 0.089929 -0.021756 -0.015256 -0.022950 2C 1f-1 -0.130691 0.086957 -0.061121 0.127203 0.074509 -0.016880 2C 1f+2 -0.068259 0.032024 0.006238 0.034914 -0.030210 -0.012933 2C 1f-2 0.295217 -0.105819 0.204890 -0.236918 -0.041429 -0.002401 2C 1f+3 0.229331 -0.070686 0.102452 -0.167921 -0.004822 0.015991 2C 1f-3 -0.036989 0.009534 -0.054803 0.019875 0.027540 0.025536 3C 1s 0.000217 0.000083 0.000299 -0.000049 -0.001311 -0.001111 3C 2s 0.000348 0.001039 0.000867 -0.000605 -0.004055 -0.002468 3C 3s 0.029114 -0.035043 -0.007908 0.023384 0.095908 0.023562 3C 4s -0.144294 0.213975 -0.012825 -0.103008 -0.418936 0.053577 3C 5s 0.293381 0.266986 0.030303 0.130519 0.611531 -0.345756 3C 1pz -0.004585 0.074049 0.024499 -0.039221 0.015040 -0.000519 3C 1px 0.013379 -0.109940 -0.031548 0.075456 0.013860 0.015466 3C 1py -0.009760 -0.015185 0.005619 0.008010 -0.041701 -0.019918 3C 2pz -0.151435 0.347324 0.146752 -0.293780 -0.061858 0.025778 3C 2px 0.240779 -0.430204 -0.321521 0.347268 -0.209909 0.145170 3C 2py 0.115479 -0.050256 -0.006424 0.041060 0.286959 -0.003012 3C 3pz 0.002625 -0.081272 -0.049598 0.078364 -0.003534 -0.015172 3C 3px 0.045105 0.238988 0.038455 -0.041214 0.193666 -0.081076 3C 3py -0.051539 -0.008588 -0.004085 -0.023312 -0.058001 0.115829 3C 1dz2 0.075277 -0.193349 -0.098163 0.144320 -0.028989 0.017150 3C 1dxz -0.077311 0.214522 0.127706 -0.179237 0.027162 -0.033351 3C 1dyz -0.052090 0.044702 0.055730 -0.054638 -0.034664 -0.032260 3C 1dx2y2 -0.046134 -0.066721 0.016030 -0.015409 -0.014838 -0.029115 3C 1dxy 0.041575 0.125931 0.010299 -0.028403 0.004178 -0.020983 3C 2dz2 -0.043106 -0.097805 0.018419 0.017591 0.066151 0.038115 3C 2dxz 0.039518 0.178886 -0.037212 -0.078232 -0.019596 0.030383 3C 2dyz 0.112907 0.043917 -0.055155 0.038293 0.135007 0.025207 3C 2dx2y2 0.092317 0.261299 0.008382 -0.076320 0.124985 -0.010588 3C 2dxy -0.120960 -0.074351 0.086237 -0.026904 0.101487 -0.014215 3C 1f0 0.059288 -0.025020 -0.036709 0.072574 0.028710 0.027233 3C 1f+1 -0.041380 0.100807 0.049564 -0.075039 0.052111 -0.001328 3C 1f-1 -0.043554 0.237770 0.068882 -0.188775 -0.024704 -0.007198 3C 1f+2 -0.009559 0.248179 0.048998 -0.181673 0.005282 -0.008352 3C 1f-2 0.042102 -0.234279 -0.074416 0.202706 0.067393 0.010881 3C 1f+3 0.067834 0.037148 -0.059529 0.005684 -0.046200 0.021015 3C 1f-3 0.035799 0.157400 -0.001787 -0.110665 0.019498 -0.015574 4C 1s 0.000686 -0.000381 0.001015 -0.000392 -0.001597 -0.002131 4C 2s 0.002513 -0.001443 0.003126 -0.001325 -0.002584 -0.005980 4C 3s -0.003207 0.099865 -0.014842 0.040978 0.028944 0.008724 4C 4s -0.163236 -0.534453 -0.051935 -0.170281 -0.068344 0.125667 4C 5s -0.312299 -0.523232 -0.259056 0.075590 -0.032135 0.948240 4C 1pz 0.010078 0.021615 0.001891 -0.013501 -0.001910 -0.003570 4C 1px 0.042788 -0.055458 0.047902 -0.000935 -0.024477 -0.029469 4C 1py 0.019257 -0.011187 0.017548 -0.004854 -0.001256 -0.002961 4C 2pz 0.284841 -0.082022 0.112862 -0.074324 0.433186 0.069977 4C 2px -1.048659 0.498740 -0.715237 0.729478 0.450299 0.054568 4C 2py -0.203973 0.145742 -0.196746 0.213576 0.330913 0.024150 4C 3pz -0.056190 -0.787328 -0.020404 -0.194639 0.276127 0.383549 4C 3px 0.013850 -0.041039 -0.036228 -0.313217 -0.678247 -0.059231 4C 3py -0.061069 -0.516669 -0.023956 -0.240549 -0.120407 0.199306 4C 1dz2 -0.039573 0.017950 -0.024377 0.038955 -0.006198 0.005903 4C 1dxz 0.052809 -0.040034 0.053916 -0.074271 -0.031147 0.008712 4C 1dyz -0.012465 0.028338 -0.010634 0.015524 0.054339 -0.014693 4C 1dx2y2 -0.026212 0.029769 0.000940 0.004410 0.036484 -0.021640 4C 1dxy 0.066609 -0.035213 0.013991 -0.025940 0.011022 -0.006929 4C 2dz2 0.190808 -0.116512 -0.021664 -0.179316 -0.106543 -0.079515 4C 2dxz -0.287129 0.194157 0.095775 0.260675 -0.022744 -0.238852 4C 2dyz -0.118929 -0.082723 -0.041784 0.020470 -0.195463 -0.047730 4C 2dx2y2 -0.070001 -0.027938 -0.101012 0.108664 0.107821 0.158741 4C 2dxy 0.003624 0.007689 0.235398 -0.080266 0.025720 0.020687 4C 1f0 0.050775 -0.019685 0.003938 -0.088269 0.003604 0.027390 4C 1f+1 -0.050116 0.014569 0.017794 0.077473 -0.058601 -0.024906 4C 1f-1 -0.115645 0.042505 -0.066367 0.072905 -0.014972 -0.022159 4C 1f+2 0.092581 -0.053286 0.085647 -0.053840 -0.001517 0.006193 4C 1f-2 0.217326 -0.085174 0.154990 -0.119414 0.058077 0.033195 4C 1f+3 0.455851 -0.187627 0.301974 -0.338592 -0.106881 0.042457 4C 1f-3 0.229308 -0.091510 0.161644 -0.176150 -0.032732 -0.021391 5C 1s -0.000192 -0.003022 -0.000277 0.000578 -0.000743 -0.001805 5C 2s -0.000296 -0.008416 -0.000515 0.001988 -0.003354 -0.005638 5C 3s -0.046972 -0.019343 -0.009163 -0.014830 -0.000246 0.063716 5C 4s 0.281276 0.546442 0.129110 -0.065195 0.232368 -0.202173 5C 5s 0.136365 0.754973 0.083673 -0.108284 -0.200312 0.508226 5C 1pz -0.004315 -0.042953 -0.013402 0.010517 -0.004361 -0.005030 5C 1px 0.008796 0.050834 0.040935 0.001457 -0.025058 0.016982 5C 1py 0.000377 0.064159 0.011564 -0.019867 0.015948 0.004059 5C 2pz -0.068339 0.479338 0.108861 -0.305691 -0.277722 -0.031955 5C 2px 0.134244 -1.105531 -0.341007 0.773018 0.102827 0.085520 5C 2py 0.093028 -0.526655 -0.099101 0.285434 0.337517 0.014725 5C 3pz 0.249711 0.380042 0.092218 0.104978 0.459021 -0.092162 5C 3px 0.054196 0.199127 -0.038641 -0.247379 -0.451500 -0.085867 5C 3py -0.332942 -0.620388 -0.072218 -0.157460 -0.494459 0.133204 5C 1dz2 0.015633 -0.068586 -0.034383 0.059213 0.005341 -0.002007 5C 1dxz -0.022029 0.030577 0.030210 -0.022370 0.016608 0.015154 5C 1dyz 0.003601 -0.008281 0.002325 -0.022437 0.019377 0.027094 5C 1dx2y2 -0.007273 0.067641 0.033098 -0.038530 -0.030738 -0.019612 5C 1dxy -0.003864 -0.067694 -0.011568 0.065339 0.009496 0.006402 5C 2dz2 -0.099914 -0.125655 0.071590 -0.026600 0.026580 -0.019882 5C 2dxz 0.094273 0.133434 -0.044305 -0.119136 0.068678 -0.103336 5C 2dyz 0.043789 -0.028216 -0.103665 0.088748 -0.126326 0.039043 5C 2dx2y2 0.153799 0.098528 -0.143458 0.056951 -0.043589 0.193760 5C 2dxy -0.230512 0.218806 0.170245 -0.322121 -0.092191 -0.021348 5C 1f0 0.043543 -0.414243 -0.107027 0.314517 0.013240 0.027060 5C 1f+1 -0.057175 0.320030 0.096559 -0.260130 -0.026604 -0.046676 5C 1f-1 -0.018217 0.170058 0.039078 -0.105396 0.033877 -0.013819 5C 1f+2 -0.019753 0.327654 0.086580 -0.221369 -0.026295 -0.026741 5C 1f-2 0.015947 -0.046781 -0.020523 0.024101 -0.049448 0.021367 5C 1f+3 0.027369 -0.007637 -0.013375 0.057388 -0.008251 0.016973 5C 1f-3 0.011933 0.169346 0.022515 -0.018568 -0.017541 0.001256 6C 1s -0.001600 -0.002201 0.000279 -0.000431 0.001128 -0.001564 6C 2s -0.004497 -0.006184 0.001158 -0.001575 0.004530 -0.004746 6C 3s 0.029794 -0.021872 -0.034014 0.013681 -0.006240 0.062361 6C 4s 0.091823 0.423834 0.162106 0.056327 -0.232250 -0.246123 6C 5s 0.289819 0.682508 -0.021788 0.100672 0.027632 0.531695 6C 1pz 0.028373 0.034266 0.000179 0.008841 -0.006374 0.004617 6C 1px -0.053478 -0.037562 -0.017467 0.000737 -0.020405 -0.022832 6C 1py -0.039655 -0.046865 0.004859 -0.016968 0.019410 -0.001523 6C 2pz -0.355374 -0.355980 0.116124 -0.290287 -0.265339 -0.027562 6C 2px 0.863417 0.770525 -0.205307 0.767986 0.081224 -0.046453 6C 2py 0.400189 0.378393 -0.124873 0.266194 0.315725 0.053010 6C 3pz -0.043097 -0.351476 -0.148188 0.104065 0.470613 0.197359 6C 3px 0.017009 -0.178714 0.027870 -0.244715 -0.426800 -0.001230 6C 3py 0.069049 0.540540 0.209353 -0.162978 -0.521855 -0.246880 6C 1dz2 -0.061887 -0.040436 0.014670 -0.055859 -0.004619 -0.003370 6C 1dxz 0.051673 0.007007 -0.003312 0.023943 -0.021630 0.012622 6C 1dyz -0.008813 -0.003954 -0.000917 0.024340 -0.025714 0.023506 6C 1dx2y2 0.064032 0.043589 -0.001027 0.038611 0.033981 -0.012601 6C 1dxy -0.041854 -0.056549 0.007880 -0.064402 -0.008529 0.003309 6C 2dz2 0.032734 -0.152941 -0.025216 0.026795 -0.012359 -0.022823 6C 2dxz -0.014777 0.175440 -0.010724 0.119658 -0.049258 -0.117834 6C 2dyz -0.075514 0.034319 -0.001724 -0.093105 0.120060 0.059845 6C 2dx2y2 -0.147155 0.180762 -0.001383 -0.072771 -0.009700 0.189492 6C 2dxy 0.340644 0.036494 -0.134580 0.317076 0.088507 0.007018 6C 1f0 0.298521 0.294840 -0.086363 0.307032 0.005922 -0.020758 6C 1f+1 -0.269963 -0.217300 0.065698 -0.262640 -0.025308 0.036935 6C 1f-1 -0.123842 -0.118724 0.036259 -0.106229 0.037010 0.020638 6C 1f+2 -0.225789 -0.246299 0.065762 -0.217145 -0.023246 0.019474 6C 1f-2 0.045556 0.024873 -0.013827 0.025018 -0.043988 -0.030557 6C 1f+3 0.021440 -0.013753 -0.014763 0.055805 -0.005805 -0.017821 6C 1f-3 -0.103422 -0.133405 0.009466 -0.016308 -0.014251 -0.004855 7C 1s 0.000409 -0.000151 0.002039 0.000923 0.001849 -0.001715 7C 2s 0.000866 -0.000519 0.006339 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1f-1 0.012635 -0.004071 -0.011397 0.010203 0.000586 -0.005758 31O 1f+2 -0.013694 -0.024497 0.002861 -0.008229 -0.004605 -0.006645 31O 1f-2 0.003400 0.004231 -0.003040 0.002717 0.008292 -0.007570 31O 1f+3 0.007864 0.004346 -0.004892 0.012044 -0.005155 -0.001142 31O 1f-3 -0.057886 -0.054757 0.012881 -0.056344 -0.001300 -0.001069 32O 1s 0.000650 0.004782 -0.005692 -0.004124 0.040816 0.051219 32O 2s 0.003405 0.018320 -0.021552 -0.017081 0.158113 0.200477 32O 3s -0.052710 -0.178289 0.207038 0.190355 -1.605506 -2.075506 32O 4s 0.140963 0.382767 -0.438885 -0.468538 3.533976 4.620394 32O 5s 0.039277 -0.212415 0.229589 0.285776 -1.636636 -1.955708 32O 1pz -0.009905 0.006157 -0.005518 0.016290 -0.054971 -0.078598 32O 1px 0.009605 0.010566 -0.014535 -0.056140 0.119018 0.189645 32O 1py -0.013005 -0.016556 0.009983 0.035394 -0.158560 -0.241810 32O 2pz 0.002525 -0.005185 0.023090 -0.035301 0.274642 0.365724 32O 2px -0.061647 -0.051326 0.077784 0.162397 -0.617687 -0.908770 32O 2py 0.064613 0.073740 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-0.008093 -0.008964 0.030292 0.041196 32O 1f-1 -0.001722 -0.005743 0.005543 0.009115 -0.064599 -0.090470 32O 1f+2 0.000984 0.001059 -0.002980 -0.006676 0.038453 0.048385 32O 1f-2 0.002401 -0.006155 0.006125 0.006827 -0.032831 -0.042696 32O 1f+3 -0.001556 0.000601 -0.001527 0.000031 0.019633 0.019560 32O 1f-3 0.001842 0.013489 -0.001055 -0.008004 0.016528 0.036062 33O 1s -0.002482 -0.009026 0.000818 -0.001652 -0.000932 -0.001148 33O 2s -0.008588 -0.031882 0.003100 -0.005654 -0.002102 -0.004292 33O 3s 0.051605 0.258463 0.020077 0.081092 0.007151 0.050671 33O 4s 0.016113 -0.520777 -0.215501 -0.339299 0.012882 -0.224025 33O 5s 0.558459 0.959989 -0.632945 -0.401077 -0.056211 -0.059529 33O 1pz 0.012119 -0.007782 0.089672 0.069640 0.028145 0.027330 33O 1px 0.009940 0.018179 0.024031 0.020410 -0.006717 0.029885 33O 1py 0.007398 -0.035678 0.127519 0.085351 -0.012238 0.027252 33O 2pz 0.030456 0.036081 -0.418403 -0.296939 -0.101370 -0.123317 33O 2px -0.140053 -0.038954 0.100940 0.124172 -0.003732 -0.004789 33O 2py 0.018013 0.096390 -0.520389 -0.321907 0.024893 -0.083914 33O 3pz 0.103239 0.031130 0.322393 0.345868 0.324891 -0.040918 33O 3px -0.208658 -0.225202 0.257211 0.100352 -0.119541 0.179495 33O 3py -0.135718 -0.148382 0.271459 0.127716 0.161241 0.012697 33O 1dz2 -0.000065 -0.002723 0.005862 -0.006337 -0.000868 -0.001048 33O 1dxz -0.003723 0.000227 -0.003614 0.005479 -0.003209 0.005390 33O 1dyz 0.005434 -0.001874 0.006499 -0.000516 -0.004877 0.000598 33O 1dx2y2 -0.005405 0.001531 -0.008362 -0.003851 0.000969 -0.002176 33O 1dxy 0.004096 0.004793 -0.029191 -0.010358 -0.002003 -0.000886 33O 2dz2 -0.039181 0.004314 -0.112834 -0.047513 -0.053115 -0.022931 33O 2dxz -0.025115 0.021833 -0.035419 0.003348 -0.028157 0.021293 33O 2dyz 0.042387 0.004879 -0.335458 -0.180495 -0.015670 -0.022084 33O 2dx2y2 0.017179 0.003854 0.049471 -0.013356 0.035022 -0.006073 33O 2dxy -0.022852 0.023210 0.235970 0.163223 -0.032147 0.027788 33O 1f0 -0.016301 0.002658 0.071194 0.046014 0.013933 0.009800 33O 1f+1 -0.010710 0.002079 0.016775 0.017688 0.005242 0.004991 33O 1f-1 0.001087 -0.003846 0.033107 0.016641 0.002977 0.002432 33O 1f+2 -0.001076 0.011358 -0.016427 -0.008985 0.002334 -0.003905 33O 1f-2 -0.003481 0.005735 -0.037196 -0.019448 -0.005545 0.000917 33O 1f+3 -0.006252 0.000619 0.004749 0.007912 -0.000157 0.002375 33O 1f-3 0.014062 -0.003586 -0.022531 -0.013121 0.007724 -0.008512 34O 1s -0.001920 -0.000136 -0.003891 0.001869 -0.000039 -0.002429 34O 2s -0.007160 -0.000973 -0.013474 0.006759 -0.000742 -0.008947 34O 3s 0.024825 -0.007699 0.115462 -0.099314 0.006683 0.085552 34O 4s 0.134108 0.043727 -0.229108 0.415684 -0.002729 -0.262760 34O 5s 0.584767 0.184532 -0.153049 0.295231 0.250398 0.209055 34O 1pz -0.062392 -0.088101 -0.011111 -0.095696 -0.014704 0.023210 34O 1px -0.015533 -0.031536 0.008978 -0.024048 -0.018424 -0.018436 34O 1py 0.050967 0.077841 -0.017414 0.059256 0.005619 -0.021902 34O 2pz 0.266601 0.329788 -0.006325 0.326828 0.047192 -0.062856 34O 2px 0.257900 0.154198 -0.094421 0.313840 0.079897 -0.013189 34O 2py -0.189903 -0.264344 0.055524 -0.178286 -0.043358 0.056977 34O 3pz -0.273729 -0.067722 0.017119 -0.132234 -0.172594 -0.050322 34O 3px 0.139691 -0.195959 -0.018420 -0.124387 -0.104422 -0.069526 34O 3py 0.251777 0.330246 -0.134653 0.297543 0.234746 0.072138 34O 1dz2 0.005076 -0.002621 0.001076 -0.004748 0.002597 0.003202 34O 1dxz -0.017841 -0.021710 0.001303 -0.012294 0.001900 0.000727 34O 1dyz -0.011444 -0.001673 0.001592 -0.004201 -0.004672 -0.002384 34O 1dx2y2 0.001537 -0.000933 0.001473 -0.000234 -0.001037 -0.003909 34O 1dxy 0.003959 0.011626 0.000227 -0.006139 -0.001126 0.001790 34O 2dz2 -0.054391 -0.068045 0.022519 -0.095046 0.005142 0.020964 34O 2dxz 0.221012 0.236021 -0.086457 0.242361 0.000745 -0.043562 34O 2dyz -0.118810 -0.102645 0.035522 -0.080686 -0.018972 -0.001655 34O 2dx2y2 -0.027321 -0.088737 -0.023599 0.014624 -0.018183 -0.021283 34O 2dxy -0.065239 -0.093271 0.018872 -0.044025 -0.008387 0.020061 34O 1f0 0.021567 0.017560 -0.005890 0.015266 -0.009139 -0.008090 34O 1f+1 0.029170 0.015207 -0.007800 0.022016 0.000016 -0.001139 34O 1f-1 -0.024568 -0.018933 0.012784 -0.020556 0.002549 0.001097 34O 1f+2 -0.021100 -0.019141 0.001684 -0.019922 -0.001219 -0.001053 34O 1f-2 0.007901 0.027256 0.002686 0.013716 0.006449 0.003039 34O 1f+3 -0.048255 -0.040024 0.008199 -0.039126 -0.004990 0.005544 34O 1f-3 0.021161 0.002722 -0.007571 0.021713 0.002476 -0.002616 35O 1s -0.002309 0.004878 -0.007911 0.002050 -0.008599 -0.006821 35O 2s -0.008015 0.016890 -0.026508 0.008346 -0.028652 -0.024300 35O 3s 0.070392 -0.133008 0.137472 -0.123558 0.188631 0.206213 35O 4s -0.215214 0.230589 -0.050725 0.475566 -0.232469 -0.490831 35O 5s 0.231400 0.094804 1.443116 0.121678 0.846985 0.584416 35O 1pz -0.037643 -0.008801 -0.079877 -0.039808 -0.030971 0.052414 35O 1px -0.011157 -0.018435 0.017053 0.026305 -0.026009 -0.071527 35O 1py -0.028410 0.014527 -0.091987 -0.064252 -0.075304 -0.039225 35O 2pz 0.114917 0.007469 0.310255 0.110863 0.120667 -0.129134 35O 2px -0.021834 0.053854 0.227621 0.134761 0.214768 0.144911 35O 2py 0.026143 -0.025155 0.546191 0.351600 0.296388 0.105536 35O 3pz -0.069899 -0.044283 -0.461918 -0.197001 -0.352426 -0.179309 35O 3px -0.107633 0.123828 0.334602 -0.065726 -0.008504 -0.256484 35O 3py 0.041158 0.068433 -0.091123 -0.033511 -0.339530 -0.308165 35O 1dz2 0.003643 -0.000947 0.005800 0.003022 0.006446 0.006131 35O 1dxz -0.000079 0.002692 -0.017181 0.002912 -0.002676 -0.001485 35O 1dyz -0.008138 -0.000297 0.003168 0.003153 0.007504 0.005810 35O 1dx2y2 0.001001 -0.001762 0.019524 0.012153 -0.002660 0.002180 35O 1dxy 0.002061 0.002853 -0.020049 -0.004866 -0.005019 -0.003000 35O 2dz2 0.025383 -0.031326 0.051456 0.011528 -0.010837 0.013074 35O 2dxz 0.037474 -0.015217 0.080218 0.029194 0.006043 -0.046321 35O 2dyz -0.008617 -0.001308 0.170203 0.051252 0.047060 -0.000650 35O 2dx2y2 0.018216 -0.013175 -0.195654 -0.112984 -0.030604 -0.013901 35O 2dxy -0.021910 0.032016 0.296666 0.209787 0.076196 0.020947 35O 1f0 0.014256 -0.009730 -0.023433 -0.018968 0.005351 -0.002408 35O 1f+1 0.010531 0.003109 -0.072679 -0.043276 -0.007125 0.001752 35O 1f-1 0.005757 -0.001356 -0.018133 -0.008441 0.007456 0.008417 35O 1f+2 0.009501 -0.005326 -0.008854 -0.001954 0.000231 -0.002269 35O 1f-2 -0.007599 0.001854 -0.030486 -0.011870 -0.002623 0.003259 35O 1f+3 0.004075 0.002721 -0.040850 -0.021303 -0.008907 -0.002024 35O 1f-3 -0.010696 0.002540 0.018499 0.013796 -0.003214 0.007447 534 535 536 537 538 539 3.77093 3.77435 3.77713 3.78445 3.78851 3.79395 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.014779 0.004022 0.003378 -0.001747 -0.004206 0.004631 0Cu 2s -0.010493 0.003022 0.002947 -0.000006 -0.002880 0.000556 0Cu 3s -0.220322 0.060225 0.051270 -0.024062 -0.062528 0.064470 0Cu 4s 0.312093 -0.087674 -0.078597 0.015313 0.087631 -0.065063 0Cu 5s -0.497928 0.226571 0.133749 0.222812 -0.170950 -0.416168 0Cu 6s -0.043352 0.034642 0.037116 0.059377 0.040318 -0.101183 0Cu 1pz -0.003337 -0.003612 0.000839 0.001596 0.002008 -0.005864 0Cu 1px -0.000470 -0.004391 -0.005055 -0.013602 -0.000615 0.012426 0Cu 1py -0.004738 0.005244 -0.000179 -0.005128 -0.000074 0.000523 0Cu 2pz 0.015836 0.013758 -0.004350 -0.006598 -0.008738 0.024291 0Cu 2px 0.001866 0.018135 0.020435 0.055369 0.002244 -0.051974 0Cu 2py 0.019895 -0.022509 0.002732 0.020722 0.000138 -0.002136 0Cu 3pz -0.057261 -0.014201 0.023776 0.014628 0.023232 -0.050224 0Cu 3px -0.004913 -0.037142 -0.035437 -0.108709 -0.002438 0.114178 0Cu 3py -0.048099 0.059250 -0.029430 -0.031413 0.002147 0.007424 0Cu 1dz2 0.113712 0.212320 0.013318 0.053256 -0.366498 0.044387 0Cu 1dxz -0.181300 -0.328276 -0.067473 -0.070308 -0.169902 -0.038727 0Cu 1dyz 0.036037 -0.111149 0.024986 0.057840 0.226831 0.045671 0Cu 1dx2y2 -0.078056 -0.150740 0.002754 0.176002 -0.278745 -0.011706 0Cu 1dxy -0.184915 0.140140 -0.042044 -0.285783 -0.033973 -0.156118 0Cu 2dz2 -0.184941 -0.349258 -0.020808 -0.087520 0.604743 -0.070994 0Cu 2dxz 0.298854 0.533928 0.107558 0.110080 0.281024 0.064175 0Cu 2dyz -0.061229 0.176381 -0.043873 -0.088055 -0.376673 -0.073032 0Cu 2dx2y2 0.122426 0.247382 -0.005255 -0.281521 0.458715 0.018096 0Cu 2dxy 0.301555 -0.230296 0.069209 0.470692 0.054166 0.255738 0Cu 3dz2 0.143079 0.282507 0.019579 0.062230 -0.421806 0.043687 0Cu 3dxz -0.266739 -0.394425 -0.063725 -0.037906 -0.217080 -0.051691 0Cu 3dyz 0.046394 -0.106496 0.055918 0.011987 0.369092 0.043132 0Cu 3dx2y2 -0.062273 -0.203849 0.007733 0.152519 -0.320877 -0.005290 0Cu 3dxy -0.226316 0.188550 -0.075753 -0.399657 0.002201 -0.201094 0Cu 4pz 0.519433 -0.280262 -0.419817 -0.119854 -0.121728 0.028336 0Cu 4px 0.112834 0.015379 -0.088182 0.269560 0.015938 -0.226915 0Cu 4py 0.256630 -0.386416 0.492078 -0.383800 -0.061248 -0.189215 0Cu 4dz2 -0.036574 -0.181289 -0.057685 0.164273 -0.115597 0.262402 0Cu 4dxz -0.096777 0.172189 -0.001553 0.167417 0.038195 0.379234 0Cu 4dyz -0.169144 -0.464045 -0.039587 0.148392 -0.603588 0.020109 0Cu 4dx2y2 0.064715 -0.074289 0.051822 -0.349655 0.101649 -0.558161 0Cu 4dxy 0.035402 -0.160274 -0.112622 -0.010245 -0.166485 -0.134506 0Cu 1f0 0.000606 0.002504 -0.009467 0.003225 -0.000181 0.003041 0Cu 1f+1 -0.002582 0.004707 -0.000704 -0.000824 0.000063 -0.001266 0Cu 1f-1 -0.011407 0.008367 -0.000125 0.006030 0.002930 0.002435 0Cu 1f+2 0.003366 -0.003613 -0.008018 0.000835 -0.001472 -0.003015 0Cu 1f-2 -0.002730 0.004790 -0.005874 0.004633 0.000293 0.000876 0Cu 1f+3 -0.006481 0.001454 0.007227 -0.003218 -0.000290 -0.004195 0Cu 1f-3 0.001768 0.001546 -0.001303 0.002594 -0.000473 -0.000110 1Cu 1s -0.014341 0.003957 0.003761 0.003121 -0.003697 -0.002299 1Cu 2s -0.010415 0.002457 0.002632 0.000770 -0.002828 0.001339 1Cu 3s -0.214136 0.058401 0.056022 0.044204 -0.055445 -0.029325 1Cu 4s 0.307827 -0.079613 -0.077930 -0.042390 0.081411 0.013418 1Cu 5s -0.551421 0.107628 0.026602 -0.166047 -0.220021 0.501594 1Cu 6s -0.077989 -0.011075 -0.001769 -0.053412 0.017047 0.108699 1Cu 1pz 0.001954 -0.001355 -0.003126 0.002058 -0.000992 -0.005901 1Cu 1px -0.004857 -0.003460 -0.002139 -0.013718 -0.001829 0.012545 1Cu 1py 0.005608 -0.000008 0.002133 -0.004948 -0.000533 0.000648 1Cu 2pz -0.010464 0.005446 0.013119 -0.008257 0.004547 0.024556 1Cu 2px 0.019735 0.013963 0.008891 0.055782 0.007777 -0.052486 1Cu 2py -0.023253 0.001520 -0.010486 0.020406 0.002350 -0.002622 1Cu 3pz 0.051958 -0.006464 -0.031491 0.015274 -0.014420 -0.052234 1Cu 3px -0.035766 -0.024406 -0.020857 -0.108880 -0.017876 0.115409 1Cu 3py 0.054279 -0.021903 0.043628 -0.037171 -0.006491 0.007630 1Cu 1dz2 -0.013148 -0.138748 -0.187087 -0.008094 -0.330455 -0.071216 1Cu 1dxz 0.043521 0.250416 0.277506 0.080223 -0.144050 0.025298 1Cu 1dyz 0.062335 0.015096 0.076121 -0.097536 0.197110 -0.033263 1Cu 1dx2y2 -0.011353 0.120869 0.124363 -0.151497 -0.271509 -0.000810 1Cu 1dxy -0.157481 0.030294 -0.037675 0.323753 -0.005965 0.162326 1Cu 2dz2 0.022869 0.223662 0.305849 0.012691 0.547366 0.114354 1Cu 2dxz -0.065594 -0.405080 -0.450112 -0.125917 0.237817 -0.042173 1Cu 2dyz -0.100321 -0.020042 -0.121349 0.152337 -0.317060 0.052168 1Cu 2dx2y2 0.013267 -0.192737 -0.202767 0.240034 0.445341 0.003499 1Cu 2dxy 0.255210 -0.049153 0.062109 -0.529253 0.011820 -0.263658 1Cu 3dz2 -0.027870 -0.173243 -0.243051 -0.008066 -0.406727 -0.071721 1Cu 3dxz -0.001456 0.312344 0.344237 0.054109 -0.185483 0.038850 1Cu 3dyz 0.056172 -0.009229 0.085574 -0.064651 0.251576 -0.021622 1Cu 3dx2y2 0.030721 0.123734 0.165548 -0.126372 -0.311942 -0.015053 1Cu 3dxy -0.183930 0.045634 -0.066534 0.441597 0.009291 0.205388 1Cu 4pz -0.706265 -0.171312 0.145885 -0.069947 0.098206 0.059486 1Cu 4px -0.080594 -0.053558 0.121919 0.268151 0.031763 -0.226043 1Cu 4py -0.323867 0.416725 -0.550409 -0.221719 0.032264 -0.163669 1Cu 4dz2 0.025386 0.158440 0.089016 -0.160662 -0.111885 -0.266518 1Cu 4dxz -0.226250 0.023025 -0.134456 -0.129134 0.029959 -0.358228 1Cu 4dyz 0.075545 0.303295 0.369059 -0.117057 -0.533130 -0.063230 1Cu 4dx2y2 0.169110 -0.117249 0.115292 0.307745 0.106684 0.536972 1Cu 4dxy 0.157243 0.117547 0.050514 0.022765 -0.140397 0.108246 1Cu 1f0 -0.001215 -0.006263 0.007499 0.001442 0.000156 0.003196 1Cu 1f+1 0.003769 -0.000060 0.002936 -0.001591 -0.000043 -0.001582 1Cu 1f-1 0.013646 -0.003013 0.003816 0.003266 -0.002846 0.001512 1Cu 1f+2 -0.006774 -0.006001 0.002349 0.000679 0.001269 -0.003144 1Cu 1f-2 0.003305 -0.004855 0.006371 0.002549 0.001168 0.000459 1Cu 1f+3 0.006938 0.003360 -0.005095 -0.002927 0.000408 -0.004657 1Cu 1f-3 -0.000810 -0.000107 0.002549 0.002383 0.000382 -0.000339 2C 1s -0.001842 -0.006129 -0.002751 -0.002146 0.005525 -0.001591 2C 2s -0.005608 -0.018009 -0.008691 -0.008184 0.013004 -0.005851 2C 3s 0.115150 0.239740 0.164894 0.288025 0.016590 0.167129 2C 4s -0.430588 -0.599083 -0.529663 -1.211123 -0.382268 -0.647219 2C 5s 0.261464 1.017604 0.652276 0.564458 1.251467 0.479052 2C 1pz 0.052132 0.138360 0.087690 0.122922 -0.035920 0.080087 2C 1px 0.011890 0.057754 0.010521 0.043643 0.000066 -0.009865 2C 1py 0.030475 0.073190 0.035700 0.049223 -0.021223 0.024870 2C 2pz -0.618997 -0.472477 -0.435556 -0.548764 0.169578 -0.670757 2C 2px 0.808061 -0.496853 0.020762 -0.566569 -0.135313 0.708700 2C 2py 0.041768 -0.638388 -0.318855 -0.630331 -0.092480 -0.117438 2C 3pz -0.004408 0.140001 0.100075 0.035146 0.194880 0.073019 2C 3px 0.039217 -0.000228 -0.032230 0.168034 -0.000733 0.021503 2C 3py 0.042414 0.146027 0.060869 -0.064835 0.282510 -0.009401 2C 1dz2 0.153277 -0.020218 0.021431 -0.053369 -0.029519 0.073168 2C 1dxz -0.199162 0.085139 -0.024130 -0.000515 0.013940 -0.163023 2C 1dyz 0.129928 0.102076 0.084359 0.120906 -0.012393 0.150276 2C 1dx2y2 0.114215 -0.022963 0.013611 -0.094088 0.024538 0.076530 2C 1dxy -0.354502 0.215068 0.029130 0.195527 0.098404 -0.236153 2C 2dz2 -0.440384 -0.164703 -0.218843 -0.130984 0.132020 -0.409599 2C 2dxz 0.444665 -0.418041 -0.027126 -0.286162 -0.054111 0.359241 2C 2dyz -0.181732 -0.479588 -0.294224 -0.434684 0.082223 -0.258844 2C 2dx2y2 0.019827 0.131645 0.067218 0.133308 -0.070697 0.074667 2C 2dxy 0.336153 -0.340618 -0.034300 -0.223979 -0.094122 0.275393 2C 1f0 -0.221312 0.065103 -0.056458 0.033320 0.163868 -0.231764 2C 1f+1 0.197754 -0.285342 -0.044405 -0.238429 0.090679 0.144732 2C 1f-1 -0.015507 -0.158746 -0.101634 -0.104139 -0.005960 -0.102209 2C 1f+2 0.117017 0.072143 0.076184 0.069776 0.021383 0.119093 2C 1f-2 0.037431 -0.049393 0.031104 -0.098689 -0.100130 0.143518 2C 1f+3 -0.168665 -0.096614 -0.060210 -0.044143 0.062451 -0.054754 2C 1f-3 -0.097714 0.098594 0.006122 0.037043 0.001629 -0.086715 3C 1s -0.000657 -0.001459 -0.000637 0.007270 -0.005225 0.002727 3C 2s -0.001959 -0.006646 -0.003303 0.021437 -0.011893 0.008321 3C 3s 0.078738 0.307030 0.162038 -0.287454 -0.022632 -0.108650 3C 4s -0.354535 -1.369489 -0.771334 0.686224 0.366816 0.245778 3C 5s 0.046359 0.774092 0.404563 -0.923695 -1.380564 -0.388100 3C 1pz 0.023133 0.038588 0.022748 -0.081354 0.018771 -0.023674 3C 1px -0.010279 0.037564 0.027859 -0.029749 0.011146 -0.044281 3C 1py -0.043139 -0.125678 -0.046942 0.185163 -0.030636 0.053495 3C 2pz -0.166286 -0.665534 0.213461 0.690507 0.099270 -0.068376 3C 2px 0.197840 -0.003744 -1.136146 0.042964 0.009288 0.889279 3C 2py 0.253190 0.741380 0.319021 -0.733786 0.101456 -0.125333 3C 3pz -0.035171 -0.056830 -0.053008 -0.143559 -0.296918 -0.062867 3C 3px -0.031420 0.060104 -0.013681 0.014153 -0.116268 -0.041291 3C 3py 0.013697 -0.080592 -0.083040 0.120627 0.228121 0.049724 3C 1dz2 0.059196 0.117348 -0.238677 -0.009277 0.029617 0.198306 3C 1dxz -0.037918 -0.098606 0.329857 0.061810 0.043157 -0.202793 3C 1dyz -0.077793 -0.222988 0.086321 0.199681 0.012354 -0.027952 3C 1dx2y2 -0.060175 -0.035265 0.195609 0.036602 -0.045397 -0.132079 3C 1dxy 0.029246 0.021512 -0.171015 0.040709 0.004710 0.114723 3C 2dz2 -0.056502 -0.041458 0.285148 -0.049935 -0.017872 -0.215843 3C 2dxz 0.074626 -0.047237 -0.327963 0.090360 -0.036100 0.267952 3C 2dyz 0.194775 0.493436 -0.077407 -0.602044 0.049513 0.009549 3C 2dx2y2 0.181901 0.356948 -0.222583 -0.453651 0.090267 0.135138 3C 2dxy -0.111782 0.042265 0.643661 -0.168111 0.029480 -0.505949 3C 1f0 0.069839 0.161628 -0.135673 -0.140903 -0.017898 0.047491 3C 1f+1 -0.034381 -0.060153 0.149785 -0.068649 0.069066 -0.123961 3C 1f-1 0.022271 0.011739 0.012821 -0.108541 -0.091540 0.010789 3C 1f+2 0.050704 0.040398 -0.012096 -0.111839 -0.064355 0.066197 3C 1f-2 -0.019826 0.110853 0.087770 -0.101094 0.022249 -0.154536 3C 1f+3 0.070452 -0.007862 -0.311030 0.035970 -0.017206 0.240111 3C 1f-3 0.111702 0.157661 -0.166313 -0.313589 0.141588 0.134923 4C 1s -0.001082 -0.009552 -0.005058 -0.005196 0.005603 -0.003335 4C 2s -0.004426 -0.027432 -0.014411 -0.015665 0.016254 -0.009629 4C 3s 0.017177 0.085691 0.030013 0.047024 -0.256737 0.009231 4C 4s 0.201028 0.941945 0.558694 0.554924 0.628080 0.447029 4C 5s 0.129875 -0.105350 -0.092822 -0.051390 0.835987 -0.001453 4C 1pz -0.066500 -0.091988 -0.042987 -0.023302 0.068938 -0.043163 4C 1px 0.135825 -0.082240 -0.016283 -0.021087 -0.019078 0.062430 4C 1py 0.018192 -0.079478 -0.032010 -0.062681 -0.008197 -0.018825 4C 2pz -0.130189 -0.637760 -0.349268 -0.955053 -0.214901 -0.273058 4C 2px -0.629375 0.405905 -0.210949 0.080493 0.147302 -0.636908 4C 2py -0.339584 -0.240669 -0.267148 -0.261815 0.244140 -0.297787 4C 3pz 0.379034 1.160168 0.677320 0.589783 1.451386 0.538622 4C 3px -0.118127 0.309553 0.236908 -0.243778 0.323962 -0.120342 4C 3py 0.133054 0.707122 0.456467 0.492577 0.797357 0.361619 4C 1dz2 -0.005221 0.035660 0.023319 0.055883 0.061172 0.004694 4C 1dxz 0.071246 -0.017738 0.002902 -0.000104 0.024387 0.062816 4C 1dyz -0.036812 0.067557 0.009138 -0.029966 -0.095409 -0.025747 4C 1dx2y2 -0.037485 -0.038133 -0.023590 0.013811 0.024958 -0.000063 4C 1dxy 0.025068 -0.045893 -0.005098 -0.038387 -0.043395 0.042105 4C 2dz2 -0.271742 0.337755 0.062213 0.237834 -0.029345 -0.243664 4C 2dxz 0.561013 -0.220390 0.073893 -0.145325 -0.216765 0.503002 4C 2dyz 0.209550 0.129113 0.155463 0.367606 0.125152 0.271180 4C 2dx2y2 0.083945 -0.036521 0.006850 -0.353535 0.101179 -0.018093 4C 2dxy 0.212194 -0.038168 0.060562 -0.060544 0.077561 0.219551 4C 1f0 -0.180743 0.095462 -0.007666 0.080413 -0.022993 -0.095727 4C 1f+1 0.191393 -0.104232 0.000749 0.047196 0.018323 0.112453 4C 1f-1 0.153084 0.042416 0.055437 -0.023219 -0.100680 0.131849 4C 1f+2 0.149152 -0.099728 0.011149 -0.130095 -0.108793 0.117270 4C 1f-2 -0.101732 0.087304 -0.002257 -0.000481 -0.124400 -0.141035 4C 1f+3 -0.056850 -0.024069 0.030755 0.144037 0.103320 0.049970 4C 1f-3 0.047129 -0.072856 -0.004348 -0.145739 -0.132966 0.027580 5C 1s -0.000054 -0.003216 -0.000536 0.012255 -0.004335 0.004297 5C 2s -0.001730 -0.010456 -0.002146 0.034820 -0.013421 0.011954 5C 3s 0.016440 -0.007937 -0.014129 -0.120709 0.257485 -0.029164 5C 4s 0.049041 0.662654 0.250145 -1.103416 -0.752270 -0.435652 5C 5s 0.375352 -0.164704 -0.034091 -0.017679 -0.655797 -0.014949 5C 1pz -0.021913 -0.074081 0.042868 0.085484 0.005548 -0.001317 5C 1px 0.019757 0.052069 -0.137641 0.017436 -0.004399 0.070640 5C 1py 0.012587 0.030807 -0.031976 -0.137067 0.053652 -0.036950 5C 2pz 0.032045 -0.220288 -0.507303 0.163199 -0.196476 0.302289 5C 2px -0.453333 -0.508807 0.517830 0.652995 -0.060591 -0.404264 5C 2py 0.185723 0.937927 0.670880 -0.446270 -0.150380 -0.259371 5C 3pz 0.145757 0.555481 0.249882 -0.588471 -0.728485 -0.183267 5C 3px 0.077343 0.075138 0.219306 -0.694678 -0.580444 -0.365654 5C 3py -0.115725 -0.622745 -0.261061 1.221521 1.548921 0.514874 5C 1dz2 0.003406 -0.027051 0.021404 0.003057 0.043933 -0.037771 5C 1dxz 0.030921 0.018660 -0.049626 -0.066349 0.031362 0.020197 5C 1dyz 0.046762 0.068476 0.022568 0.039785 -0.080645 0.038735 5C 1dx2y2 -0.023564 -0.032379 -0.061883 0.014364 0.045988 0.044007 5C 1dxy -0.004622 -0.021177 0.046808 0.070316 -0.011331 -0.018715 5C 2dz2 0.011468 0.077446 0.165921 0.144640 0.074366 0.014825 5C 2dxz 0.100727 0.224786 0.071232 -0.034687 0.073770 0.097078 5C 2dyz -0.044063 -0.267432 -0.459021 0.116780 0.174417 0.250681 5C 2dx2y2 0.083554 -0.083799 -0.423194 0.047989 -0.149923 0.296894 5C 2dxy -0.239449 -0.439746 0.504417 0.276486 -0.031328 -0.452886 5C 1f0 -0.052177 -0.042407 -0.057247 0.134135 0.027713 0.024486 5C 1f+1 -0.007037 -0.156512 0.014159 0.000074 0.093087 0.000168 5C 1f-1 -0.036436 -0.128041 0.100957 0.026833 0.131429 -0.090694 5C 1f+2 0.059640 0.095237 0.028281 0.059252 -0.153856 0.042973 5C 1f-2 0.038668 0.012479 -0.227231 -0.054312 0.006719 0.176447 5C 1f+3 0.104645 0.158823 -0.250147 -0.096452 0.058426 0.159867 5C 1f-3 -0.020491 -0.064430 -0.156584 -0.040542 0.059725 0.005537 6C 1s -0.000248 0.003183 0.000753 -0.011805 -0.005272 -0.004934 6C 2s -0.001128 0.010784 0.003397 -0.033403 -0.016078 -0.013648 6C 3s 0.038022 -0.004239 -0.007704 0.096878 0.266265 0.046168 6C 4s -0.174671 -0.638177 -0.175884 1.156575 -0.664240 0.420053 6C 5s 0.394161 -0.102868 0.006838 0.027962 -0.668596 -0.091163 6C 1pz 0.003869 -0.015093 -0.077088 0.096434 -0.003102 0.001840 6C 1px -0.023363 -0.079191 0.124937 -0.007514 0.018037 0.072682 6C 1py -0.023045 0.008790 0.031312 -0.135139 -0.060024 -0.043530 6C 2pz -0.224245 -0.497746 0.144564 0.082337 0.262148 0.300315 6C 2px 0.337572 -0.108175 -0.734532 0.747475 -0.004385 -0.403931 6C 2py 0.400748 1.049551 0.326523 -0.430319 0.061448 -0.243107 6C 3pz 0.133220 0.562265 0.228628 -0.642434 0.671431 -0.119346 6C 3px -0.109661 0.352348 -0.155352 -0.686353 0.489806 -0.314932 6C 3py -0.053897 -0.683134 -0.155747 1.335936 -1.426329 0.387460 6C 1dz2 0.013243 -0.009779 0.031724 -0.015882 0.046569 0.036326 6C 1dxz 0.038791 0.006681 -0.044646 0.068806 0.035261 -0.019442 6C 1dyz -0.008120 -0.064333 -0.057343 -0.028563 -0.085259 -0.051457 6C 1dx2y2 0.010018 0.070949 -0.004064 -0.009622 0.038603 -0.036433 6C 1dxy -0.013957 -0.015426 0.038345 -0.079782 -0.007041 0.016298 6C 2dz2 -0.105777 -0.139385 0.004360 -0.164512 0.063890 -0.012002 6C 2dxz -0.048510 -0.197708 -0.164772 0.044147 0.074317 -0.093094 6C 2dyz 0.194759 0.500874 -0.065118 -0.094197 0.177327 -0.232160 6C 2dx2y2 0.200130 0.335029 -0.201552 0.004723 -0.136481 -0.311526 6C 2dxy -0.149983 -0.059269 0.656426 -0.344613 -0.118088 0.457339 6C 1f0 0.020238 -0.101364 -0.001013 0.140497 -0.054141 0.028405 6C 1f+1 -0.067811 -0.049944 -0.123473 0.014017 -0.061349 -0.002907 6C 1f-1 -0.002503 0.007692 -0.159345 0.059560 -0.113800 -0.097693 6C 1f+2 0.019940 0.077625 0.077432 0.032283 0.188068 0.051010 6C 1f-2 -0.088919 -0.144866 0.139974 -0.078190 -0.016703 0.175653 6C 1f+3 -0.084826 -0.070952 0.280918 -0.123208 -0.069794 0.159919 6C 1f-3 -0.067077 -0.154116 0.028211 -0.048866 -0.052947 -0.000461 7C 1s 0.006009 0.007061 0.005660 0.004079 0.006156 0.002990 7C 2s 0.016138 0.020926 0.016849 0.012507 0.017930 0.008917 7C 3s -0.024816 -0.060531 -0.062011 -0.014720 -0.261959 -0.027334 7C 4s -0.638779 -0.767100 -0.559801 -0.584980 0.571174 -0.324064 7C 5s 0.149923 0.045255 -0.023147 -0.028056 0.827903 0.067005 7C 1pz -0.004498 -0.095809 -0.072047 -0.020311 -0.067116 -0.042711 7C 1px -0.154341 0.026201 -0.018235 0.012112 -0.004822 0.070740 7C 1py -0.074664 -0.034665 -0.049922 -0.051491 -0.003391 -0.008770 7C 2pz -0.451673 -0.449906 -0.453187 -0.922023 0.080267 -0.267138 7C 2px 0.638396 -0.376942 0.242228 -0.129698 0.073789 -0.686790 7C 2py 0.066050 -0.460073 -0.160437 -0.294534 -0.214394 -0.360072 7C 3pz 0.621160 1.049296 0.712776 0.709003 -1.398323 0.399078 7C 3px 0.265345 0.287997 0.039900 -0.228537 -0.324427 -0.155457 7C 3py 0.484288 0.604812 0.402557 0.541496 -0.744873 0.278293 7C 1dz2 -0.033542 -0.019711 -0.021991 -0.053662 0.044612 0.001625 7C 1dxz 0.065431 -0.036706 -0.008168 -0.019212 0.041529 -0.068864 7C 1dyz -0.057877 -0.014675 -0.033315 0.050058 -0.094887 0.030967 7C 1dx2y2 -0.009173 0.056340 0.025186 -0.013225 0.023738 0.005970 7C 1dxy 0.047046 0.004485 0.028669 0.026982 -0.028975 -0.043330 7C 2dz2 -0.421049 -0.038619 -0.174110 -0.142249 -0.056257 0.256753 7C 2dxz 0.545541 -0.243581 0.075077 0.009358 -0.180677 -0.551683 7C 2dyz 0.000009 -0.218894 -0.119687 -0.405158 0.094837 -0.279709 7C 2dx2y2 0.119351 -0.062862 0.058401 0.314206 0.127184 0.034592 7C 2dxy 0.154004 -0.143087 0.003179 -0.005646 0.105305 -0.221916 7C 1f0 0.202457 -0.058127 0.042021 0.033963 0.042013 -0.098005 7C 1f+1 -0.199949 0.038814 -0.023290 0.090139 -0.024023 0.123833 7C 1f-1 -0.091398 0.130528 0.042802 -0.005090 0.093452 0.142323 7C 1f+2 -0.182474 0.059359 -0.058714 -0.094529 0.066750 0.131600 7C 1f-2 0.111272 -0.007099 0.037222 -0.044688 0.120585 -0.135498 7C 1f+3 0.077245 -0.013525 -0.019243 0.155017 -0.133607 0.033779 7C 1f-3 -0.104655 0.032036 -0.059634 -0.131323 0.084912 0.053289 8C 1s -0.000730 0.002320 0.000124 -0.006508 -0.005773 -0.003192 8C 2s -0.000710 0.008861 0.001307 -0.019602 -0.013608 -0.009461 8C 3s -0.083012 -0.323699 -0.127470 0.283884 0.006190 0.109573 8C 4s 0.467487 1.415112 0.610132 -0.710422 0.280877 -0.215494 8C 5s -0.274906 -0.779570 -0.208751 1.035593 -1.272273 0.283998 8C 1pz -0.006068 0.054596 0.015279 -0.077315 -0.022013 -0.024979 8C 1px 0.027394 0.034156 0.005868 -0.026708 -0.020745 -0.045513 8C 1py -0.011127 -0.131014 -0.059048 0.179935 0.046443 0.057745 8C 2pz -0.017327 -0.277404 -0.576068 0.758451 0.000852 -0.056606 8C 2px -0.438332 -0.793117 0.706759 -0.086180 -0.076483 0.898384 8C 2py 0.126991 0.767264 0.366038 -0.710045 -0.184944 -0.121917 8C 3pz -0.049874 -0.055523 -0.053312 -0.167208 0.269230 -0.040688 8C 3px 0.055187 -0.007760 0.042945 -0.016816 0.146467 -0.035320 8C 3py -0.051043 -0.108984 0.013251 0.131029 -0.206231 0.032005 8C 1dz2 0.049383 0.109364 -0.234460 0.038611 0.051498 -0.193556 8C 1dxz -0.082134 -0.194670 0.263365 -0.111988 0.011704 0.208206 8C 1dyz -0.006131 0.080876 0.216344 -0.224904 -0.009191 0.026048 8C 1dx2y2 -0.086283 -0.105748 0.151716 -0.054731 -0.052057 0.132521 8C 1dxy 0.049502 0.117819 -0.126178 -0.013807 -0.009604 -0.113732 8C 2dz2 -0.087442 -0.187523 0.212715 0.010107 -0.007826 0.208193 8C 2dxz 0.150308 0.253849 -0.182398 -0.046849 -0.051561 -0.276769 8C 2dyz 0.027746 -0.309369 -0.397564 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0.402885 -0.171948 -0.152400 0.118320 -0.149421 34O 1dz2 -0.001827 -0.000864 -0.004137 0.000554 -0.014343 0.000175 34O 1dxz 0.000878 0.004655 0.002651 -0.005899 0.001598 -0.005060 34O 1dyz -0.004060 -0.004198 0.004060 -0.000397 0.004794 0.002953 34O 1dx2y2 -0.002999 0.005586 0.000881 -0.000402 -0.007269 -0.002628 34O 1dxy -0.001977 0.007129 -0.020050 0.002138 0.002418 -0.001586 34O 2dz2 -0.035660 0.032682 -0.022815 0.009140 -0.059808 0.007061 34O 2dxz -0.014606 -0.119168 -0.053513 0.045573 -0.123476 -0.014661 34O 2dyz -0.020453 -0.027944 0.095046 -0.035244 0.052390 0.056313 34O 2dx2y2 -0.056272 -0.121333 0.085495 -0.069157 -0.083604 0.045808 34O 2dxy -0.136924 -0.111568 0.151908 -0.127525 -0.103400 0.132774 34O 1f0 -0.007540 -0.012966 0.001318 0.016013 -0.003217 0.012948 34O 1f+1 -0.005545 -0.007083 0.039713 -0.017484 -0.014814 0.022598 34O 1f-1 0.005413 -0.005357 -0.014869 -0.006591 0.013722 -0.007070 34O 1f+2 -0.003959 0.013845 0.007822 -0.017983 -0.005799 -0.004865 34O 1f-2 0.015994 0.019834 -0.043926 0.019311 -0.006106 -0.040151 34O 1f+3 -0.012878 -0.017073 0.018774 -0.020917 -0.003462 0.019665 34O 1f-3 -0.005449 -0.003680 0.031619 -0.022678 -0.012916 0.005099 35O 1s -0.011349 0.001312 0.002055 -0.001191 0.003416 -0.001514 35O 2s -0.039879 0.003120 0.006689 -0.005556 0.011812 -0.006518 35O 3s 0.307307 0.005074 -0.056965 0.067801 -0.087458 0.097357 35O 4s -0.710342 -0.100089 0.078177 -0.256901 0.128537 -0.314315 35O 5s 1.433620 0.335800 0.214717 0.281069 -0.811475 0.408707 35O 1pz -0.095331 0.035866 -0.030407 -0.070643 0.022703 0.093549 35O 1px 0.036398 -0.013926 0.016960 -0.039779 -0.022203 -0.070337 35O 1py 0.021709 -0.017963 -0.038869 0.024413 0.012767 0.007448 35O 2pz 0.431113 -0.132566 0.116728 0.201971 -0.117899 -0.323128 35O 2px 0.031879 -0.027034 -0.001317 0.083927 -0.027526 0.052385 35O 2py 0.003826 0.031746 0.126040 -0.137443 0.014667 -0.080318 35O 3pz -0.562811 -0.130412 -0.199167 -0.368666 0.125775 -0.124282 35O 3px 0.091423 0.108977 0.119041 -0.252070 -0.335569 -0.000147 35O 3py -0.319995 -0.053525 -0.181271 -0.278009 -0.088955 -0.059478 35O 1dz2 0.005530 -0.003937 -0.002532 -0.001491 -0.012803 -0.000658 35O 1dxz -0.018556 0.005682 0.000139 0.003831 -0.000583 0.003901 35O 1dyz -0.000711 0.001840 0.002518 0.004823 0.009876 0.001835 35O 1dx2y2 -0.008773 0.001750 -0.001141 -0.003736 -0.005409 0.002504 35O 1dxy 0.000900 0.005510 0.001081 0.007744 -0.004523 -0.001029 35O 2dz2 0.086406 -0.020625 0.014615 0.043937 -0.089789 -0.034875 35O 2dxz 0.170188 -0.087342 0.045161 0.075390 -0.106603 -0.141352 35O 2dyz 0.188608 -0.052348 0.042988 0.029439 0.002538 -0.122338 35O 2dx2y2 0.020738 -0.019196 0.007330 0.111310 -0.106252 0.024337 35O 2dxy -0.058069 0.032761 0.024655 -0.104715 0.066380 -0.013927 35O 1f0 0.030199 -0.016955 0.002606 -0.007245 -0.018774 -0.023718 35O 1f+1 -0.021890 0.002734 -0.012432 -0.014594 0.000597 0.018813 35O 1f-1 0.000352 -0.002866 -0.005674 -0.005957 0.003857 0.001549 35O 1f+2 0.030758 0.003070 0.020815 0.002782 -0.000438 -0.025132 35O 1f-2 -0.032055 0.018323 0.000389 -0.002690 -0.002927 0.032481 35O 1f+3 0.010106 0.010909 0.008883 0.019847 0.005802 0.007266 35O 1f-3 -0.035329 0.011763 -0.001107 0.002919 0.015571 0.028979 540 541 542 543 544 545 3.80978 3.81518 3.86060 3.86631 3.87412 3.88874 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.065686 -0.000856 0.006893 0.038498 0.000013 -0.000599 0Cu 2s -0.048261 -0.000707 0.006091 0.033199 0.000035 -0.000433 0Cu 3s -0.982030 -0.012923 0.104770 0.583824 0.000234 -0.008954 0Cu 4s 1.407811 0.020021 -0.159616 -0.881947 -0.000696 0.012108 0Cu 5s -2.313156 -0.053434 0.375639 2.000747 0.011113 -0.016689 0Cu 6s -0.104902 -0.015503 -0.027048 -0.150266 0.036569 -0.006909 0Cu 1pz -0.007042 -0.003318 -0.000145 0.011030 -0.001184 -0.012698 0Cu 1px 0.013051 0.001360 -0.005357 -0.022556 -0.000547 -0.005150 0Cu 1py -0.007498 0.000438 0.001139 0.005903 0.000043 -0.000043 0Cu 2pz 0.029867 0.013688 0.000944 -0.045832 0.004846 0.050912 0Cu 2px -0.057123 -0.005609 0.022225 0.093481 0.002199 0.020730 0Cu 2py 0.030594 -0.001791 -0.004876 -0.025001 -0.000130 -0.000061 0Cu 3pz -0.067960 -0.028145 -0.005596 0.097377 -0.009776 -0.092636 0Cu 3px 0.146330 0.012340 -0.046735 -0.194671 -0.004165 -0.038248 0Cu 3py -0.060283 0.002151 0.012043 0.058865 -0.000076 0.000678 0Cu 1dz2 0.139162 0.183809 -0.055854 -0.044602 -0.275880 0.138911 0Cu 1dxz 0.168871 0.055949 -0.032918 -0.009960 -0.131503 -0.142673 0Cu 1dyz 0.020226 -0.138529 0.005093 -0.021423 0.115758 0.018972 0Cu 1dx2y2 -0.218477 0.083027 -0.036863 0.061871 -0.195257 -0.035634 0Cu 1dxy -0.106848 0.048471 0.007432 0.085008 -0.035922 0.028279 0Cu 2dz2 -0.224132 -0.284182 0.099986 0.068032 0.472660 -0.240103 0Cu 2dxz -0.272003 -0.095140 0.054368 0.009679 0.221799 0.244206 0Cu 2dyz -0.032801 0.282112 0.006187 0.032424 -0.181687 -0.040545 0Cu 2dx2y2 0.349315 -0.131586 0.067672 -0.093639 0.332659 0.060067 0Cu 2dxy 0.171059 -0.059823 -0.005731 -0.141051 0.066745 -0.051073 0Cu 3dz2 0.104051 0.024698 -0.093558 0.006318 -0.430372 0.227809 0Cu 3dxz 0.137805 0.087289 -0.030696 0.059792 -0.168349 -0.223863 0Cu 3dyz 0.002987 -0.692573 -0.060519 -0.000907 0.002298 0.077537 0Cu 3dx2y2 -0.157872 0.034812 -0.086503 -0.023940 -0.283683 -0.052138 0Cu 3dxy -0.079968 -0.138032 -0.025399 0.080008 -0.110400 0.058354 0Cu 4pz 0.116235 0.031030 0.058363 -0.198888 0.024711 0.108346 0Cu 4px -0.394873 -0.066403 0.095504 0.335039 0.007380 0.044245 0Cu 4py 0.092718 0.080228 -0.048228 -0.193340 -0.002294 0.071507 0Cu 4dz2 -0.148664 0.073746 0.044735 0.144489 0.173794 0.096189 0Cu 4dxz -0.249872 -0.048300 0.035242 0.265739 0.032445 -0.169765 0Cu 4dyz 0.020370 0.440959 0.057810 0.008202 0.055503 -0.134398 0Cu 4dx2y2 0.546938 0.065476 -0.082986 -0.504450 0.125437 -0.110149 0Cu 4dxy 0.370027 0.180596 -0.015800 -0.223305 0.052480 -0.098283 0Cu 1f0 0.008055 0.001427 0.001068 0.001094 0.003641 -0.000928 0Cu 1f+1 -0.007764 -0.001239 0.000882 0.001121 -0.003491 0.002118 0Cu 1f-1 -0.002911 0.002842 -0.000202 0.005209 0.001323 0.000315 0Cu 1f+2 -0.013752 0.001008 0.001601 0.002133 0.000813 -0.002446 0Cu 1f-2 -0.006177 -0.008663 0.000697 0.003314 -0.003305 0.000786 0Cu 1f+3 -0.013610 -0.000182 -0.001178 0.002048 0.002392 0.001478 0Cu 1f-3 -0.008234 0.002632 -0.000432 -0.000086 0.003462 -0.001669 1Cu 1s -0.065057 -0.001757 0.006787 0.037541 -0.000629 0.000521 1Cu 2s -0.047281 -0.001235 0.005884 0.031994 -0.000573 0.000397 1Cu 3s -0.971697 -0.026179 0.102966 0.568667 -0.009584 0.007821 1Cu 4s 1.389463 0.036325 -0.156063 -0.856550 0.014927 -0.010686 1Cu 5s -2.261546 -0.053288 0.363668 1.954596 -0.042723 0.011881 1Cu 6s -0.105345 0.016996 -0.027925 -0.147145 -0.033098 0.005443 1Cu 1pz 0.007270 -0.003025 0.000073 -0.011369 -0.001090 -0.009692 1Cu 1px -0.013068 0.000628 0.005325 0.022900 -0.001017 -0.003940 1Cu 1py 0.007579 0.000491 -0.001063 -0.005627 0.000034 -0.000473 1Cu 2pz -0.030785 0.012468 -0.000665 0.047196 0.004441 0.038254 1Cu 2px 0.057153 -0.002510 -0.022085 -0.094859 0.004133 0.015664 1Cu 2py -0.030875 -0.002017 0.004566 0.023874 -0.000107 0.001720 1Cu 3pz 0.069904 -0.025682 0.005154 -0.099966 -0.008809 -0.064084 1Cu 3px -0.146171 0.005288 0.046332 0.197322 -0.008092 -0.027089 1Cu 3py 0.060371 0.002878 -0.011409 -0.056532 0.000025 -0.003079 1Cu 1dz2 0.139461 -0.231300 -0.040289 -0.046241 0.291689 -0.109574 1Cu 1dxz 0.174492 -0.075027 -0.025078 -0.009725 0.141218 0.108339 1Cu 1dyz 0.021184 0.170230 -0.003340 -0.020405 -0.130190 -0.007984 1Cu 1dx2y2 -0.210378 -0.129840 -0.025472 0.062730 0.206508 0.021255 1Cu 1dxy -0.107507 -0.058628 0.009923 0.084868 0.035516 -0.015802 1Cu 2dz2 -0.223669 0.363194 0.073820 0.070561 -0.497425 0.187208 1Cu 2dxz -0.280491 0.126928 0.041200 0.010379 -0.237313 -0.184009 1Cu 2dyz -0.033276 -0.330421 0.020559 0.029540 0.205808 0.016971 1Cu 2dx2y2 0.335226 0.208438 0.047959 -0.096186 -0.350552 -0.036047 1Cu 2dxy 0.171957 0.076967 -0.009855 -0.140853 -0.065607 0.028151 1Cu 3dz2 0.099060 -0.082934 -0.075843 0.006123 0.444323 -0.172702 1Cu 3dxz 0.144312 -0.115411 -0.020496 0.054343 0.178762 0.169692 1Cu 3dyz -0.006688 0.731651 -0.077818 0.011147 -0.026541 -0.032655 1Cu 3dx2y2 -0.148429 -0.084255 -0.070379 -0.015037 0.297196 0.035852 1Cu 3dxy -0.084043 0.130673 -0.024191 0.084178 0.107249 -0.030610 1Cu 4pz -0.128765 0.031466 -0.057444 0.205761 0.022825 0.039154 1Cu 4px 0.396241 -0.051953 -0.094184 -0.342292 0.014978 0.018347 1Cu 4py -0.088397 0.069945 0.045338 0.188507 -0.003751 0.072324 1Cu 4dz2 -0.151890 -0.104284 0.038146 0.127157 -0.167376 -0.115631 1Cu 4dxz -0.266489 0.042859 0.034746 0.251165 -0.036962 0.159396 1Cu 4dyz 0.045488 -0.545244 0.069601 -0.012783 -0.007772 0.056609 1Cu 4dx2y2 0.566774 -0.034722 -0.089963 -0.479815 -0.116764 0.103035 1Cu 4dxy 0.384987 -0.202376 -0.014900 -0.226277 -0.034126 0.073202 1Cu 1f0 -0.008046 0.001390 -0.000972 -0.000945 0.003479 -0.001502 1Cu 1f+1 0.007687 -0.000970 -0.000925 -0.001167 -0.003309 0.001657 1Cu 1f-1 0.002824 0.002787 0.000120 -0.004901 0.001272 0.001770 1Cu 1f+2 0.013354 0.001391 -0.001579 -0.002087 0.000761 -0.003343 1Cu 1f-2 0.006067 -0.008010 -0.000432 -0.003406 -0.003006 0.000037 1Cu 1f+3 0.013452 0.000270 0.001319 -0.002046 0.002335 0.002244 1Cu 1f-3 0.008087 0.002778 0.000441 0.000138 0.003262 -0.001541 2C 1s 0.001602 0.000467 -0.005605 0.010557 0.000731 0.007978 2C 2s 0.006560 0.001004 -0.016926 0.028024 0.002080 0.022223 2C 3s -0.089390 0.004456 0.132323 -0.072367 -0.009379 -0.038555 2C 4s -0.034529 -0.065775 0.355870 -1.214752 -0.080336 -1.263089 2C 5s -0.693828 0.156445 0.662235 1.099465 0.045972 1.125721 2C 1pz -0.057824 0.012928 0.137333 -0.180347 -0.014393 -0.137237 2C 1px -0.009517 -0.058894 0.031419 -0.045921 -0.012452 -0.025022 2C 1py -0.020103 -0.014962 0.073391 -0.108311 -0.007719 -0.088033 2C 2pz 0.093471 -0.120828 0.128136 -0.778321 -0.340979 -0.809782 2C 2px -0.398363 0.317975 0.275866 -0.158320 0.804079 -0.535524 2C 2py 0.248320 0.041588 -0.342675 0.348187 0.258033 0.430105 2C 3pz -0.192878 -0.028268 0.088517 0.373205 0.053688 0.292032 2C 3px -0.043789 0.152588 -0.023036 0.092156 -0.072478 0.134447 2C 3py -0.065759 0.091282 0.137122 0.030358 -0.034208 0.045351 2C 1dz2 0.028457 0.085087 0.010736 -0.046758 0.044808 0.016442 2C 1dxz 0.117411 -0.135461 -0.080148 0.069898 -0.068752 0.120719 2C 1dyz -0.106883 -0.006686 0.217836 -0.293823 0.050630 -0.273649 2C 1dx2y2 -0.056742 0.008562 0.029870 0.011216 0.102109 -0.053289 2C 1dxy 0.056590 -0.100553 0.051189 -0.162099 -0.274379 -0.100602 2C 2dz2 0.142942 -0.207876 -0.170783 0.069415 -0.170324 0.001890 2C 2dxz -0.107856 0.373175 -0.038967 0.148136 0.293208 0.035650 2C 2dyz 0.193213 -0.016940 -0.329603 0.277505 0.059512 0.187827 2C 2dx2y2 -0.145469 -0.025953 0.179304 -0.226773 0.028943 -0.298896 2C 2dxy -0.100815 0.306350 -0.010875 -0.008088 0.141221 -0.079080 2C 1f0 0.107420 -0.156871 -0.046141 -0.014236 -0.111262 -0.016230 2C 1f+1 0.049041 0.196177 -0.123968 0.194137 0.140589 0.096508 2C 1f-1 0.094453 -0.059376 -0.183550 0.177508 -0.008620 0.188193 2C 1f+2 -0.120039 0.021212 0.177537 -0.214775 0.013817 -0.218754 2C 1f-2 -0.061178 0.195955 0.054043 -0.022997 0.100397 -0.096177 2C 1f+3 0.059928 0.033454 -0.124753 0.206878 0.018742 0.122420 2C 1f-3 0.047540 -0.091918 0.007128 -0.035423 -0.045689 0.001239 3C 1s 0.002752 -0.000857 0.009756 0.006965 0.000322 0.004391 3C 2s 0.008975 -0.003237 0.027910 0.017817 0.000783 0.011538 3C 3s -0.054602 0.091008 -0.157451 -0.025064 0.000506 0.051061 3C 4s -0.233634 -0.386833 -0.839463 -0.882078 -0.027878 -1.075373 3C 5s -0.261457 0.221879 -0.198287 1.171542 0.038699 0.832898 3C 1pz -0.009992 -0.008608 -0.099686 -0.064431 0.000810 -0.022345 3C 1px -0.020763 0.065018 -0.067299 -0.033659 0.008927 -0.017176 3C 1py 0.050471 -0.025546 0.208221 0.113023 0.009103 0.064723 3C 2pz 0.288927 -0.025919 0.430709 0.070849 0.355524 -0.048204 3C 2px 0.093630 -0.391806 0.200971 0.122845 -0.859486 -0.019776 3C 2py 0.099860 0.197961 0.522295 0.612071 -0.127535 0.608331 3C 3pz -0.023294 0.059980 -0.112074 0.085783 -0.037320 0.039464 3C 3px 0.025005 -0.174152 -0.044957 0.043884 0.082591 0.037533 3C 3py 0.112183 -0.075153 -0.072391 -0.351089 0.000566 -0.178687 3C 1dz2 -0.019404 -0.051326 0.058556 0.067216 -0.183228 0.022846 3C 1dxz 0.029851 0.071270 -0.027384 -0.059548 0.222154 -0.017682 3C 1dyz 0.081961 0.032788 0.326411 0.189475 0.071380 0.123490 3C 1dx2y2 -0.079106 0.093198 -0.080708 -0.031779 0.108927 -0.060976 3C 1dxy 0.012605 -0.146267 0.126759 0.086567 -0.034560 0.047749 3C 2dz2 0.056020 0.205397 0.057257 0.079441 0.065020 0.052276 3C 2dxz 0.132839 -0.243349 0.242624 0.113304 -0.074595 0.056628 3C 2dyz -0.117117 -0.053700 -0.348000 -0.071836 -0.149275 0.027203 3C 2dx2y2 -0.080187 -0.180732 -0.221483 -0.074836 -0.157962 -0.034085 3C 2dxy -0.104701 0.409021 -0.257919 -0.103873 0.308888 -0.037854 3C 1f0 -0.038459 -0.051854 -0.154482 -0.063661 -0.038420 -0.038632 3C 1f+1 -0.015216 0.074682 -0.103935 -0.067706 0.049202 -0.050593 3C 1f-1 0.008470 -0.097552 -0.145961 -0.105425 -0.031194 -0.024397 3C 1f+2 0.022493 -0.095108 -0.032438 -0.008502 -0.064018 0.004904 3C 1f-2 -0.121369 0.156002 -0.281966 -0.134027 0.070528 -0.089200 3C 1f+3 0.080721 -0.182435 0.171582 0.076492 -0.117041 0.072929 3C 1f-3 -0.121515 -0.142383 -0.222903 -0.098666 -0.150408 -0.127058 4C 1s 0.011785 0.001006 -0.016677 0.021457 0.001819 0.019930 4C 2s 0.028119 0.002886 -0.046032 0.062601 0.004829 0.052928 4C 3s 0.001123 -0.027043 0.220605 -0.443930 -0.015826 -0.166159 4C 4s -1.095971 0.001813 0.647471 -0.185137 -0.135746 -1.399012 4C 5s 0.711474 0.049071 0.364724 -0.953990 -0.093751 -0.734836 4C 1pz 0.094870 -0.036034 -0.187206 0.295651 -0.003350 0.275839 4C 1px -0.026102 0.157881 -0.015465 0.043079 0.086354 0.036763 4C 1py 0.066331 0.046717 -0.151563 0.245392 0.039977 0.238559 4C 2pz -0.230124 0.328113 0.290582 -0.903503 -0.006583 -1.211367 4C 2px 0.167304 -1.197469 -0.029151 -0.198066 -0.193402 -0.164122 4C 2py -0.224814 -0.304119 0.413001 -0.958548 -0.130932 -1.198879 4C 3pz -0.684786 0.258493 1.175812 0.221874 -0.020910 0.210151 4C 3px -0.052458 -0.186746 0.225248 0.030018 -0.122464 -0.066597 4C 3py -0.466387 0.014943 0.759679 0.215039 -0.044616 0.131504 4C 1dz2 -0.020821 -0.064899 0.105011 -0.151946 -0.034701 -0.122943 4C 1dxz 0.045688 0.103144 0.041128 -0.051050 0.040040 -0.030407 4C 1dyz -0.132483 -0.015657 0.156474 -0.225459 -0.033003 -0.261922 4C 1dx2y2 -0.097331 -0.007046 -0.016665 0.053453 -0.009409 -0.016258 4C 1dxy -0.109415 0.059458 0.048977 -0.040001 0.051856 -0.110112 4C 2dz2 0.173478 -0.052908 -0.230609 0.326369 -0.257556 0.353020 4C 2dxz -0.153884 0.156226 -0.137147 0.378505 0.477563 0.257273 4C 2dyz 0.064945 -0.001401 -0.199136 0.579753 0.106240 0.605550 4C 2dx2y2 -0.171659 0.034378 0.328804 -0.491410 0.068401 -0.618705 4C 2dxy -0.104242 0.159342 0.098317 -0.019868 0.130880 -0.109846 4C 1f0 0.108439 -0.069100 -0.082291 0.122603 -0.064485 0.172124 4C 1f+1 0.077318 0.038539 -0.103692 0.160038 0.079643 0.265797 4C 1f-1 -0.072758 0.024624 0.141754 -0.206385 0.089071 -0.182347 4C 1f+2 -0.089582 0.160469 0.001698 0.045340 0.065620 0.022407 4C 1f-2 0.056878 0.027739 -0.028224 -0.069104 -0.146422 0.006800 4C 1f+3 -0.038967 0.205041 0.095402 -0.155570 -0.160561 -0.120929 4C 1f-3 0.114471 0.194555 -0.163663 0.199259 0.003540 0.206332 5C 1s 0.012284 -0.000763 0.024796 0.012355 0.000416 0.013210 5C 2s 0.029916 -0.002460 0.069690 0.037087 0.001089 0.034947 5C 3s -0.080840 0.021563 -0.384767 -0.280743 -0.012534 -0.131958 5C 4s -0.737121 0.034992 -0.746921 -0.041508 0.004482 -0.682184 5C 5s 1.098661 -0.188283 -0.715173 -0.889930 0.033829 -0.418346 5C 1pz 0.066997 0.054502 0.216297 0.135382 0.033802 0.127692 5C 1px 0.038525 -0.153384 0.151052 0.104587 -0.083926 0.073172 5C 1py -0.077387 -0.031030 -0.288267 -0.190188 -0.018071 -0.163063 5C 2pz -0.210544 -0.584005 -0.712849 -0.632639 -0.089159 -0.750068 5C 2px -0.202727 1.037750 -0.396549 -0.272854 0.208500 -0.331412 5C 2py 0.190631 0.530044 0.632194 0.733804 0.031347 1.004757 5C 3pz -0.064071 0.021193 -0.572311 0.338358 -0.016179 0.134679 5C 3px -0.103421 0.357571 -0.402365 0.211269 0.115409 0.122471 5C 3py 0.086612 -0.105631 1.032570 -0.520497 -0.015387 -0.304998 5C 1dz2 0.095789 0.045971 0.073256 0.024791 0.029458 0.086794 5C 1dxz 0.034795 -0.030531 -0.055328 -0.041947 -0.049153 0.009708 5C 1dyz 0.174247 -0.023796 0.228157 0.121719 -0.018332 0.169832 5C 1dx2y2 -0.069201 -0.067101 0.137676 0.094138 -0.037221 0.035464 5C 1dxy 0.021184 0.088344 0.120430 0.069477 0.038465 0.064387 5C 2dz2 0.009559 0.083510 0.160743 0.083350 0.047254 0.014334 5C 2dxz 0.142332 -0.042159 0.412226 0.265395 -0.042451 0.269581 5C 2dyz -0.128693 -0.163158 -0.271422 -0.275963 -0.194498 -0.233548 5C 2dx2y2 -0.032754 -0.195140 -0.512360 -0.335191 -0.229207 -0.423364 5C 2dxy -0.051905 0.075153 -0.360600 -0.362459 0.495314 -0.329673 5C 1f0 0.039854 0.176712 0.267709 0.204893 -0.099283 0.170908 5C 1f+1 0.124677 -0.136951 0.231666 0.075771 0.088105 0.135498 5C 1f-1 0.033764 0.014283 0.136067 0.068336 0.110458 0.024307 5C 1f+2 0.056487 -0.168154 0.077075 0.044448 0.093046 0.041561 5C 1f-2 -0.053262 -0.113043 0.028468 0.053564 -0.140791 -0.048098 5C 1f+3 0.037359 -0.117154 0.054603 0.042329 -0.118239 0.067358 5C 1f-3 -0.115545 -0.096600 -0.141248 -0.087540 0.013112 -0.121117 6C 1s 0.012635 0.000803 0.024480 0.011684 -0.001215 -0.012768 6C 2s 0.030933 0.002198 0.068834 0.035267 -0.003275 -0.034039 6C 3s -0.084542 0.022088 -0.380990 -0.273400 0.017063 0.135823 6C 4s -0.766541 -0.250287 -0.729227 -0.000443 0.054560 0.617606 6C 5s 1.089530 0.030056 -0.709581 -0.868018 0.057442 0.389776 6C 1pz -0.073417 0.046731 -0.213826 -0.127195 0.044727 0.125396 6C 1px -0.032995 -0.153172 -0.148362 -0.105558 -0.078320 0.076322 6C 1py 0.083041 -0.031385 0.284520 0.179913 -0.027855 -0.160304 6C 2pz 0.230714 -0.531235 0.708770 0.593529 -0.144407 -0.721118 6C 2px 0.147402 1.041405 0.378186 0.291324 0.181706 -0.372668 6C 2py -0.189506 0.537899 -0.625855 -0.693973 0.064140 0.971687 6C 3pz 0.084377 0.214955 0.568805 -0.336021 -0.082864 0.194319 6C 3px 0.094704 0.492194 0.398571 -0.211289 0.065650 0.195352 6C 3py -0.111827 -0.468735 -1.026040 0.519686 0.112644 -0.410324 6C 1dz2 0.099399 -0.034623 0.072325 0.020698 -0.035959 -0.080600 6C 1dxz 0.030495 0.034624 -0.054676 -0.038933 0.049422 -0.011184 6C 1dyz 0.174230 0.017087 0.224133 0.114585 0.013491 -0.168018 6C 1dx2y2 -0.070277 0.074075 0.135497 0.093495 0.028598 -0.046127 6C 1dxy 0.025809 -0.085543 0.120650 0.063699 -0.043947 -0.052300 6C 2dz2 0.011928 -0.058060 0.163542 0.082310 -0.066465 -0.008921 6C 2dxz 0.138809 0.066895 0.400830 0.245829 0.015984 -0.269590 6C 2dyz -0.130567 0.190462 -0.265851 -0.267402 0.207277 0.217990 6C 2dx2y2 -0.042078 0.150570 -0.503560 -0.323657 0.258301 0.400160 6C 2dxy -0.036243 -0.080999 -0.368678 -0.346502 -0.475680 0.364031 6C 1f0 -0.051313 0.164884 -0.274434 -0.195207 -0.086603 0.173394 6C 1f+1 -0.123771 -0.157637 -0.219537 -0.070915 0.097392 0.132174 6C 1f-1 -0.039417 -0.010096 -0.130824 -0.063666 0.128600 0.011659 6C 1f+2 -0.050985 -0.145016 -0.069401 -0.044241 0.091872 0.023641 6C 1f-2 0.060593 -0.110485 -0.032284 -0.057194 -0.137479 -0.022727 6C 1f+3 -0.028964 -0.126598 -0.060716 -0.046233 -0.110229 0.060674 6C 1f-3 0.117061 -0.098136 0.138325 0.078958 0.001745 -0.135020 7C 1s 0.012055 -0.000872 -0.016785 0.021831 -0.001787 -0.019886 7C 2s 0.028876 -0.002568 -0.046312 0.063637 -0.004872 -0.052500 7C 3s -0.003282 -0.005313 0.221757 -0.449820 0.028967 0.153165 7C 4s -1.107008 0.159382 0.652986 -0.201452 0.075771 1.454017 7C 5s 0.716461 0.225803 0.367965 -0.964759 0.033553 0.778540 7C 1pz -0.098078 -0.031750 0.189962 -0.303007 -0.003284 0.274811 7C 1px 0.025608 0.157569 0.011509 -0.037482 0.085276 0.030355 7C 1py -0.066945 0.057200 0.151390 -0.248286 0.037434 0.233214 7C 2pz 0.229445 0.295801 -0.308676 0.918124 -0.000224 -1.214004 7C 2px -0.151925 -1.197891 0.056822 0.181954 -0.195269 -0.221469 7C 2py 0.221301 -0.382236 -0.411988 0.965186 -0.110098 -1.208979 7C 3pz 0.705169 -0.052045 -1.176151 -0.222335 0.131710 0.092692 7C 3px 0.052239 -0.250827 -0.220501 -0.051306 -0.094568 -0.066677 7C 3py 0.475043 -0.165923 -0.756286 -0.221325 0.048142 0.059566 7C 1dz2 -0.022733 0.078942 0.103072 -0.152011 0.027047 0.120354 7C 1dxz 0.045826 -0.093886 0.044764 -0.056496 -0.042685 0.025123 7C 1dyz -0.133705 0.007280 0.158377 -0.229931 0.036311 0.262968 7C 1dx2y2 -0.097080 0.009280 -0.015933 0.053228 0.005798 0.022120 7C 1dxy -0.110531 -0.061718 0.051230 -0.044765 -0.050937 0.109365 7C 2dz2 0.186177 0.017388 -0.227000 0.346615 0.262503 -0.372231 7C 2dxz -0.174628 -0.195625 -0.144153 0.353347 -0.463193 -0.230905 7C 2dyz 0.063587 0.006810 -0.207821 0.586697 -0.108940 -0.594862 7C 2dx2y2 -0.174047 0.015801 0.326398 -0.493321 -0.087175 0.624085 7C 2dxy -0.119074 -0.134897 0.107578 -0.045214 -0.136461 0.119905 7C 1f0 -0.107499 -0.054413 0.075629 -0.114847 -0.078058 0.178201 7C 1f+1 -0.081437 0.038518 0.113865 -0.170365 0.074223 0.256953 7C 1f-1 0.077477 0.026617 -0.140109 0.211788 0.088080 -0.181362 7C 1f+2 0.090887 0.170125 -0.002620 -0.045827 0.062294 0.014902 7C 1f-2 -0.057967 0.050676 0.024639 0.062992 -0.151099 0.007534 7C 1f+3 0.034151 0.182062 -0.109009 0.161518 -0.156455 -0.104270 7C 1f-3 -0.112902 0.221126 0.154966 -0.196150 -0.002790 0.215065 8C 1s 0.002919 0.000339 0.009615 0.006661 -0.000461 -0.004390 8C 2s 0.009476 0.002249 0.027505 0.016986 -0.001288 -0.011516 8C 3s -0.062486 -0.100932 -0.154998 -0.022785 0.002462 -0.047029 8C 4s -0.216495 0.429850 -0.829684 -0.845478 0.069138 1.045804 8C 5s -0.273858 -0.524246 -0.203121 1.141028 0.034633 -0.918403 8C 1pz 0.012837 -0.008260 0.099122 0.061496 -0.003044 -0.022301 8C 1px 0.020650 0.065005 0.065580 0.032370 0.006757 -0.020732 8C 1py -0.056039 -0.026389 -0.205346 -0.107743 0.014038 0.063848 8C 2pz -0.315691 -0.063013 -0.420511 -0.062579 0.392180 -0.082654 8C 2px -0.066723 -0.390458 -0.207947 -0.117299 -0.854330 0.094343 8C 2py -0.082320 0.188352 -0.519547 -0.592580 -0.075071 0.626568 8C 3pz 0.020220 0.112811 0.110528 -0.082594 -0.058973 0.058769 8C 3px -0.018769 -0.146777 0.048601 -0.046866 0.074458 0.017037 8C 3py -0.110833 -0.128840 0.071187 0.341717 0.007909 -0.210026 8C 1dz2 -0.025190 0.053057 0.064509 0.067239 0.175180 -0.041962 8C 1dxz 0.037278 -0.062868 -0.036557 -0.062921 -0.229026 0.040787 8C 1dyz 0.093127 -0.023090 0.321319 0.180098 -0.090576 -0.121881 8C 1dx2y2 -0.072552 -0.098431 -0.081340 -0.031402 -0.099083 0.067849 8C 1dxy 0.006871 0.146146 0.121085 0.084436 0.029605 -0.041650 8C 2dz2 0.064656 -0.202940 0.058133 0.074571 -0.076413 -0.055456 8C 2dxz 0.125792 0.244929 0.238036 0.108462 0.060827 -0.053937 8C 2dyz -0.140161 0.041847 -0.342525 -0.063122 0.153719 -0.041894 8C 2dx2y2 -0.103432 0.179400 -0.217818 -0.066168 0.163127 0.024156 8C 2dxy -0.092583 -0.406958 -0.256976 -0.102955 -0.304361 0.066817 8C 1f0 0.047788 -0.041293 0.153995 0.060056 -0.045781 -0.048497 8C 1f+1 0.012000 0.069097 0.101849 0.065233 0.050408 -0.048594 8C 1f-1 -0.001048 -0.077015 0.149995 0.101361 -0.049249 -0.008061 8C 1f+2 -0.017438 -0.082363 0.031665 0.006140 -0.070191 0.028982 8C 1f-2 0.118044 0.159226 0.271805 0.126129 0.059483 -0.110769 8C 1f+3 -0.077866 -0.179961 -0.174292 -0.076135 -0.113663 0.084170 8C 1f-3 0.136786 -0.155600 0.219364 0.090555 -0.145583 -0.094612 9C 1s 0.001751 -0.000149 -0.005636 0.010712 -0.000997 -0.007702 9C 2s 0.006986 -0.000227 -0.017007 0.028470 -0.002609 -0.021459 9C 3s -0.092007 -0.005710 0.131519 -0.074883 0.008001 0.030058 9C 4s -0.036584 0.085666 0.365245 -1.224461 0.085709 1.278333 9C 5s -0.709785 0.049503 0.655524 1.122232 -0.171561 -1.038173 9C 1pz 0.059086 0.012419 -0.137700 0.184297 -0.016312 -0.131411 9C 1px 0.010861 -0.058586 -0.031002 0.045997 -0.013466 -0.028133 9C 1py 0.022297 -0.016928 -0.073824 0.110232 -0.006488 -0.085953 9C 2pz -0.120222 -0.157413 -0.127141 0.754441 -0.327772 -0.786666 9C 2px 0.436693 0.304543 -0.294233 0.238434 0.796077 -0.574090 9C 2py -0.234215 0.043962 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-0.245446 -0.028506 -0.109229 -0.149200 -0.055798 35O 4s 0.019585 0.412854 -0.170037 0.757314 0.429753 -0.389542 35O 5s 1.025089 -1.393605 -0.896534 -0.346955 -0.346383 -1.124222 35O 1pz 0.052594 0.062637 -0.011415 -0.025420 0.092183 -0.004244 35O 1px 0.005475 -0.079284 0.010540 0.011868 -0.011562 -0.031138 35O 1py 0.025929 0.043133 -0.015957 0.022134 -0.070862 -0.036309 35O 2pz -0.078993 -0.323576 -0.044109 0.116797 -0.270212 -0.094344 35O 2px 0.255244 -0.029526 -0.261075 0.269947 0.058913 -0.392095 35O 2py 0.074712 -0.265046 -0.057756 0.061017 0.199588 -0.139904 35O 3pz -0.366303 0.466085 0.119647 0.384803 0.141494 -0.019849 35O 3px -0.085927 -0.447067 -0.131906 0.303399 -0.088822 -0.548796 35O 3py -0.169773 0.112284 -0.027222 0.306632 0.032160 -0.271928 35O 1dz2 0.015009 -0.015578 -0.005360 -0.004074 0.013440 -0.011220 35O 1dxz 0.014330 0.009024 -0.002059 -0.002191 0.007550 0.000837 35O 1dyz 0.011190 -0.002969 0.005903 -0.011724 -0.010632 0.003508 35O 1dx2y2 -0.010014 -0.011533 0.006056 -0.010830 0.016552 0.009149 35O 1dxy 0.001756 0.005190 0.001569 -0.006279 -0.006765 0.007660 35O 2dz2 -0.047703 -0.126306 0.026432 -0.074121 0.009634 0.088448 35O 2dxz 0.023754 -0.169109 -0.014425 -0.000233 -0.048767 -0.023796 35O 2dyz -0.011210 -0.183128 0.037646 -0.064496 -0.109887 0.029217 35O 2dx2y2 0.077362 0.026202 -0.101451 0.127808 -0.003194 -0.146369 35O 2dxy 0.101997 -0.097480 -0.003773 -0.020216 0.086079 -0.076880 35O 1f0 -0.011423 -0.015199 0.015380 -0.027671 0.006745 0.025909 35O 1f+1 0.008395 0.041345 0.004159 -0.015249 0.017199 0.002854 35O 1f-1 0.026176 0.011551 -0.008190 0.001159 0.008539 -0.015823 35O 1f+2 -0.014093 -0.024956 -0.011337 0.026908 -0.002758 -0.009216 35O 1f-2 0.030280 0.025637 -0.018370 0.007847 0.020916 -0.016766 35O 1f+3 0.015372 0.019499 -0.026585 0.037734 -0.017733 -0.025073 35O 1f-3 0.002842 0.023356 0.005020 -0.011451 0.013848 0.017176 546 547 548 549 550 551 3.90404 3.90656 3.92390 3.93329 3.93419 3.94086 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.004155 0.000571 0.014876 -0.000553 0.000590 -0.002036 0Cu 2s 0.003614 0.000723 0.012281 -0.000452 0.000562 -0.001816 0Cu 3s 0.063075 0.009052 0.224729 -0.008347 0.009035 -0.030988 0Cu 4s -0.095287 -0.014600 -0.333514 0.012487 -0.013942 0.046940 0Cu 5s 0.201143 0.008146 0.726156 -0.018536 0.017643 -0.070680 0Cu 6s -0.026001 -0.025969 -0.044878 -0.001420 0.031517 0.012812 0Cu 1pz -0.017142 0.001240 0.000556 -0.000733 -0.001927 0.002497 0Cu 1px -0.008021 0.000874 -0.002890 0.000089 0.000269 0.000602 0Cu 1py 0.001882 0.012806 -0.017696 0.000648 -0.001919 -0.005828 0Cu 2pz 0.071758 -0.005735 -0.002225 0.002929 0.007573 -0.010990 0Cu 2px 0.033520 -0.003716 0.012253 -0.000403 -0.001427 -0.002620 0Cu 2py -0.007764 -0.051269 0.074055 -0.002744 0.008693 0.022850 0Cu 3pz -0.159862 0.014233 0.003277 -0.005563 -0.014468 0.024746 0Cu 3px -0.073626 0.008746 -0.027494 0.000971 0.004314 0.004686 0Cu 3py 0.016313 0.089503 -0.163969 0.007193 -0.020010 -0.037097 0Cu 1dz2 0.138470 -0.024744 0.010348 0.155129 0.003920 0.027211 0Cu 1dxz -0.212537 0.037668 -0.074157 0.036325 0.008546 -0.027052 0Cu 1dyz 0.027075 -0.082811 0.082896 -0.047801 0.039383 0.035524 0Cu 1dx2y2 -0.077587 -0.092833 0.153791 0.075481 0.005408 0.032774 0Cu 1dxy 0.051083 0.231484 -0.254127 0.046189 0.039824 -0.118174 0Cu 2dz2 -0.238675 0.043058 -0.018445 -0.270860 -0.008786 -0.047715 0Cu 2dxz 0.362398 -0.063490 0.122877 -0.063818 -0.013965 0.046242 0Cu 2dyz -0.054011 0.142927 -0.142187 0.078339 -0.073396 -0.062725 0Cu 2dx2y2 0.131719 0.158062 -0.260069 -0.132739 -0.009273 -0.056731 0Cu 2dxy -0.088071 -0.396359 0.433194 -0.081062 -0.070713 0.204291 0Cu 3dz2 0.224003 -0.039479 0.030548 0.259794 0.016124 0.050274 0Cu 3dxz -0.297349 0.045855 -0.076666 0.053022 0.009673 -0.051801 0Cu 3dyz 0.114303 -0.137837 0.126348 0.005899 0.079535 0.065263 0Cu 3dx2y2 -0.105787 -0.138962 0.186735 0.127065 0.002104 0.054716 0Cu 3dxy 0.092336 0.358632 -0.353097 0.098582 0.080850 -0.194024 0Cu 4pz 0.388976 0.106939 -0.010277 0.014208 0.162696 0.091876 0Cu 4px 0.161605 -0.034186 0.046285 -0.001392 0.061534 0.053711 0Cu 4py -0.013954 0.095653 0.291763 -0.043985 -0.133220 0.044075 0Cu 4dz2 -0.044615 -0.017763 0.065278 -0.204358 0.084470 -0.003899 0Cu 4dxz -0.015877 -0.052750 0.064016 0.017765 -0.069691 -0.093625 0Cu 4dyz -0.331882 -0.086816 -0.024021 -0.498814 0.022880 -0.062706 0Cu 4dx2y2 -0.091726 0.041438 -0.245192 -0.095029 -0.036944 0.021099 0Cu 4dxy -0.106988 0.170999 -0.058751 -0.166918 0.109452 -0.126666 0Cu 1f0 0.003927 -0.002945 -0.007831 -0.000495 0.002673 0.002513 0Cu 1f+1 0.001576 -0.000630 -0.000540 0.001110 0.000819 0.002714 0Cu 1f-1 -0.008220 -0.004480 -0.008293 0.000925 -0.000245 0.000403 0Cu 1f+2 0.007700 -0.001376 0.000662 0.001350 0.001855 0.001299 0Cu 1f-2 0.002774 -0.004416 -0.005520 0.000368 0.000656 0.002196 0Cu 1f+3 -0.003971 0.002335 0.004223 -0.002441 -0.000154 -0.001744 0Cu 1f-3 0.000770 -0.002793 0.000908 -0.000839 -0.002356 0.003165 1Cu 1s 0.003579 -0.004093 0.014407 -0.000788 -0.000825 0.001361 1Cu 2s 0.003045 -0.003640 0.011714 -0.000661 -0.000769 0.001281 1Cu 3s 0.054205 -0.062266 0.217342 -0.011925 -0.012607 0.020830 1Cu 4s -0.081677 0.093851 -0.321308 0.017922 0.019335 -0.032112 1Cu 5s 0.177366 -0.180121 0.698564 -0.025251 -0.031935 0.039050 1Cu 6s -0.023685 0.038506 -0.046423 -0.012179 -0.029170 -0.012023 1Cu 1pz 0.019140 -0.001105 -0.000544 0.000295 -0.003107 0.002619 1Cu 1px 0.008894 -0.001345 0.002842 -0.000024 -0.000268 0.000688 1Cu 1py -0.000254 0.010614 0.018582 -0.001113 -0.001855 -0.007244 1Cu 2pz -0.079749 0.004099 0.002064 -0.001149 0.012468 -0.011467 1Cu 2px -0.037008 0.005539 -0.012061 0.000074 0.000818 -0.002940 1Cu 2py 0.001339 -0.042039 -0.077582 0.004829 0.008342 0.028725 1Cu 3pz 0.173458 -0.007839 -0.002675 0.001564 -0.024944 0.025475 1Cu 3px 0.079767 -0.011258 0.027127 -0.000058 -0.000624 0.005084 1Cu 3py -0.005540 0.069131 0.169467 -0.011831 -0.018322 -0.049888 1Cu 1dz2 0.169647 0.002993 0.009801 0.160163 -0.043982 -0.027042 1Cu 1dxz -0.244098 0.006399 -0.072182 0.032609 0.000141 0.031326 1Cu 1dyz 0.029960 0.068289 0.089496 -0.060755 -0.011773 -0.043826 1Cu 1dx2y2 -0.072648 0.083822 0.165206 0.074579 -0.014418 -0.045375 1Cu 1dxy 0.021088 -0.209139 -0.280299 0.036823 -0.045665 0.141367 1Cu 2dz2 -0.287957 -0.005399 -0.016872 -0.277347 0.076787 0.047030 1Cu 2dxz 0.413221 -0.011113 0.118787 -0.057531 -0.000112 -0.052950 1Cu 2dyz -0.053694 -0.116124 -0.151692 0.102837 0.023262 0.076158 1Cu 2dx2y2 0.123001 -0.142184 -0.278243 -0.130610 0.025065 0.077628 1Cu 2dxy -0.034562 0.355859 0.474842 -0.063557 0.079095 -0.242312 1Cu 3dz2 0.259407 0.001007 0.026379 0.260489 -0.073515 -0.049625 1Cu 3dxz -0.337595 0.011132 -0.070983 0.046929 -0.000123 0.055768 1Cu 3dyz 0.104287 0.102260 0.131517 -0.021871 -0.037398 -0.075169 1Cu 3dx2y2 -0.098158 0.129522 0.201886 0.125420 -0.016630 -0.069759 1Cu 3dxy 0.038443 -0.323436 -0.385085 0.077003 -0.087004 0.222379 1Cu 4pz -0.368549 0.158583 0.039642 0.030929 0.178429 0.093053 1Cu 4px -0.165928 0.006107 -0.045622 0.016302 0.069774 0.054456 1Cu 4py 0.012736 0.123515 -0.261310 0.011071 -0.145783 0.068535 1Cu 4dz2 -0.033095 0.013106 0.065286 -0.226947 -0.039886 -0.003790 1Cu 4dxz -0.028209 0.036851 0.077273 0.024918 0.053761 0.095715 1Cu 4dyz -0.349318 0.138828 -0.014013 -0.503052 0.073437 0.063704 1Cu 4dx2y2 -0.113301 0.019066 -0.252465 -0.082566 0.056989 -0.008084 1Cu 4dxy -0.152709 -0.137750 -0.063536 -0.190536 -0.077213 0.126637 1Cu 1f0 -0.003843 -0.003171 0.007349 0.001258 0.002821 0.001837 1Cu 1f+1 -0.001905 -0.000350 0.000733 -0.001074 0.000936 0.002588 1Cu 1f-1 0.006709 -0.006146 0.007034 -0.001084 -0.000146 -0.000280 1Cu 1f+2 -0.006739 -0.000113 -0.000716 -0.000651 0.002686 0.001233 1Cu 1f-2 -0.003059 -0.004271 0.004705 -0.000240 0.000532 0.001638 1Cu 1f+3 0.003735 0.002264 -0.003844 0.002171 -0.000938 -0.001345 1Cu 1f-3 -0.001130 -0.002423 -0.001078 0.000368 -0.002079 0.003148 2C 1s -0.000294 -0.003874 0.000876 0.002430 0.002630 0.003309 2C 2s -0.000933 -0.009364 0.001835 0.006596 0.007678 0.008887 2C 3s -0.021366 -0.116061 0.010718 -0.041533 -0.063934 -0.005107 2C 4s 0.234314 1.326447 -0.152585 0.023104 0.075449 -0.493664 2C 5s 0.379534 -0.975231 0.314729 1.012452 0.058681 0.770634 2C 1pz -0.000427 0.030689 -0.015117 -0.068854 -0.087705 -0.062125 2C 1px 0.025291 0.003306 0.022784 -0.022434 -0.032914 -0.013997 2C 1py 0.001614 0.016806 -0.003053 0.006887 0.002849 -0.025272 2C 2pz 0.098931 0.777985 0.212458 0.724558 0.999351 0.021236 2C 2px -0.266047 0.450165 -1.044434 0.436672 0.636999 0.044588 2C 2py 0.077517 0.070386 -0.228825 -1.073542 -1.198348 -0.364192 2C 3pz 0.091189 -0.202686 0.024231 0.128497 -0.129071 0.177258 2C 3px 0.132611 -0.143722 0.255087 -0.029281 -0.092927 0.034002 2C 3py 0.066951 -0.008572 0.076352 0.333500 0.223392 0.142739 2C 1dz2 0.019108 -0.022173 0.003946 -0.087602 -0.102013 -0.054954 2C 1dxz -0.025771 -0.053898 -0.002288 -0.161088 -0.189101 -0.050685 2C 1dyz -0.014716 0.116570 -0.111166 0.088885 0.124376 -0.021139 2C 1dx2y2 -0.026707 0.050437 -0.116068 0.134268 0.164432 0.038376 2C 1dxy -0.003145 0.031838 0.184604 0.137401 0.162719 0.030882 2C 2dz2 0.011044 0.070773 0.109697 0.266273 0.343592 0.114724 2C 2dxz -0.024635 0.006395 -0.174639 -0.003470 0.012489 0.015354 2C 2dyz -0.030361 0.116186 -0.093177 0.070626 0.173870 0.055857 2C 2dx2y2 -0.054196 0.106380 -0.130790 0.297149 0.363835 0.057543 2C 2dxy -0.005481 0.065566 0.036319 0.197325 0.260020 0.053362 2C 1f0 0.003466 -0.014184 0.073514 0.360869 0.389269 0.113971 2C 1f+1 -0.101917 -0.045634 -0.120776 0.343298 0.391187 0.127754 2C 1f-1 0.088547 -0.074475 0.161448 -0.001383 -0.000694 0.048178 2C 1f+2 0.008896 0.070745 0.007811 0.136984 0.143507 0.001953 2C 1f-2 -0.180288 0.095356 -0.318656 -0.049704 -0.014483 -0.032736 2C 1f+3 -0.134844 -0.031955 -0.192198 -0.021600 0.022401 0.038794 2C 1f-3 0.004351 0.010254 0.003218 -0.032990 -0.048977 -0.026183 3C 1s 0.001415 0.006369 -0.000016 -0.001802 0.001893 -0.004826 3C 2s 0.003955 0.017200 -0.000631 -0.004595 0.005697 -0.013168 3C 3s -0.006345 0.054726 0.037631 0.011858 -0.069770 -0.005977 3C 4s -0.197923 -1.619951 -0.269540 0.060399 0.109706 0.788509 3C 5s -0.304393 1.322717 0.179524 -1.024806 0.455901 -0.855484 3C 1pz -0.013946 -0.064813 0.007733 -0.016893 -0.015055 0.000707 3C 1px 0.009245 -0.036140 -0.029287 0.008761 -0.016099 0.023973 3C 1py 0.031845 0.080453 -0.017764 -0.051521 0.062979 -0.117283 3C 2pz 0.221308 0.531793 0.034957 1.073508 -0.413533 1.443029 3C 2px -0.756595 0.195936 0.580906 0.002875 0.009767 0.188631 3C 2py -0.132219 1.480635 0.548400 0.615404 -0.445711 0.602164 3C 3pz -0.091904 0.015750 -0.003022 -0.304542 0.172734 -0.315174 3C 3px 0.157895 -0.002930 -0.129099 -0.078616 0.057730 -0.066328 3C 3py 0.119467 -0.388194 -0.117319 0.127816 -0.090791 0.021407 3C 1dz2 -0.115428 0.063341 0.068951 0.016564 -0.001357 0.049837 3C 1dxz 0.120298 0.024647 -0.031710 0.148701 -0.074309 0.188573 3C 1dyz 0.030680 0.302478 0.091292 0.131436 -0.035626 0.123070 3C 1dx2y2 0.061829 -0.180128 -0.081831 -0.154730 0.099145 -0.203028 3C 1dxy 0.047758 0.064620 -0.035200 0.020101 0.010953 0.001876 3C 2dz2 -0.052180 0.353264 0.161750 0.271714 -0.155892 0.354567 3C 2dxz 0.040289 0.240913 0.015455 0.251608 -0.090616 0.286232 3C 2dyz -0.132758 0.055431 0.125101 0.057676 -0.130614 0.155724 3C 2dx2y2 -0.068182 -0.004994 0.065000 0.047001 -0.094409 0.090264 3C 2dxy 0.144683 -0.020764 -0.078917 0.098144 -0.092677 0.136412 3C 1f0 0.045025 -0.103136 -0.115409 0.004868 -0.030043 0.034543 3C 1f+1 -0.026838 -0.011055 0.057304 0.050492 -0.040117 0.111514 3C 1f-1 -0.108834 -0.215290 0.106344 -0.353622 0.130000 -0.403685 3C 1f+2 -0.135835 0.000064 0.188681 -0.127607 0.023891 -0.133839 3C 1f-2 0.118550 -0.218894 -0.212831 0.029040 -0.026300 0.080367 3C 1f+3 -0.027103 0.049827 0.004698 -0.120345 0.062348 -0.192592 3C 1f-3 -0.215264 0.010464 0.252484 0.269979 -0.132200 0.456231 4C 1s -0.003215 -0.011884 -0.000211 0.006889 0.008158 0.004190 4C 2s -0.007413 -0.031605 0.000653 0.019494 0.021724 0.010473 4C 3s -0.026013 0.140889 -0.036507 -0.219003 -0.180016 0.026790 4C 4s 0.448370 0.371381 0.144257 0.358885 -0.021859 -0.895127 4C 5s 0.156846 0.333465 -0.275613 0.920213 0.144755 -0.550857 4C 1pz -0.028239 -0.153067 0.031891 0.078247 0.085497 0.137852 4C 1px -0.003711 -0.020739 -0.028701 0.030633 0.050483 0.028372 4C 1py -0.010680 -0.133011 0.011939 -0.045322 -0.067348 0.060837 4C 2pz 0.131171 1.151273 -0.191517 -0.190702 -0.068567 -0.640785 4C 2px 0.404794 0.162259 0.234720 -0.112895 -0.235069 -0.157268 4C 2py 0.190730 0.901796 -0.044531 0.468251 0.677908 -0.248121 4C 3pz 0.591870 -0.604691 0.251359 1.223850 -0.132934 0.236298 4C 3px -0.046613 0.012129 -0.122790 0.224693 -0.100177 0.055466 4C 3py 0.338239 -0.388470 0.119834 0.835908 -0.097757 0.201409 4C 1dz2 0.024593 0.072527 0.052658 0.062994 0.041347 -0.025404 4C 1dxz -0.059151 0.014308 -0.111921 0.045516 0.036643 -0.001286 4C 1dyz 0.047861 0.167196 -0.003394 -0.108764 -0.112557 -0.117749 4C 1dx2y2 0.020515 0.033417 0.015135 0.036488 0.055695 0.022796 4C 1dxy -0.017981 0.076654 -0.053722 -0.032550 -0.017489 -0.034054 4C 2dz2 -0.117241 -0.360375 0.189314 0.266927 0.314780 0.239140 4C 2dxz -0.021613 -0.228927 -0.227320 0.086562 0.146774 0.147721 4C 2dyz 0.000709 -0.486894 0.039685 -0.151312 -0.272823 0.138734 4C 2dx2y2 0.116411 0.416712 -0.108139 0.370352 0.344016 -0.114999 4C 2dxy -0.043854 0.065227 -0.107954 0.089968 0.069615 -0.020422 4C 1f0 -0.111058 -0.069370 -0.133383 -0.353155 -0.373215 -0.079357 4C 1f+1 0.108856 -0.217815 0.151389 -0.185833 -0.243606 0.001281 4C 1f-1 0.008040 0.104849 -0.110983 -0.041527 -0.032369 -0.060857 4C 1f+2 0.071836 0.041753 0.047900 -0.207828 -0.253057 -0.077048 4C 1f-2 0.066869 -0.002219 0.236185 -0.040381 -0.077950 -0.037296 4C 1f+3 -0.067200 0.037477 0.115262 -0.016736 0.033964 -0.001085 4C 1f-3 -0.115498 -0.134162 -0.021955 0.121902 0.108158 0.066359 5C 1s 0.004116 0.017083 -0.000763 -0.005803 0.000494 -0.015568 5C 2s 0.010710 0.044796 -0.001293 -0.016672 0.001048 -0.041010 5C 3s -0.036140 -0.088232 0.013364 0.206602 0.041311 0.226990 5C 4s -0.285378 -1.358773 0.032736 -0.471732 -0.647132 0.488020 5C 5s -0.234745 -0.809049 -0.430616 -0.898911 -0.315461 0.130401 5C 1pz 0.030257 0.233309 0.030326 0.046721 0.009477 -0.006754 5C 1px -0.010762 0.139544 0.022490 -0.008071 0.011607 -0.048730 5C 1py -0.044919 -0.243409 -0.008341 0.067528 -0.081029 0.212077 5C 2pz -0.146986 -1.453214 -0.131674 -0.383690 0.139999 -0.113536 5C 2px 0.134883 -0.742637 -0.610853 -0.029350 0.066399 0.168705 5C 2py 0.186010 1.467448 0.107155 -0.246185 0.150176 -0.990640 5C 3pz -0.261756 0.266329 -0.007796 -0.765412 0.041568 -0.203538 5C 3px -0.355758 0.247993 0.108551 -0.517155 0.102322 -0.154435 5C 3py 0.475503 -0.482550 -0.013117 1.257325 -0.105760 0.349617 5C 1dz2 0.025445 0.129214 -0.026687 0.049697 -0.022576 0.011387 5C 1dxz -0.028779 -0.003267 0.035098 0.019536 -0.016817 0.051698 5C 1dyz 0.017095 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0.044510 -0.080260 -0.188115 31O 2py -0.160598 0.277569 0.092342 -0.044185 0.091722 -0.145812 31O 3pz -0.082031 -0.374753 0.080146 0.042339 -0.037424 0.211789 31O 3px -0.100711 0.388288 0.023700 -0.292465 0.328431 -0.085502 31O 3py 0.043906 0.435610 -0.167567 -0.048345 -0.047615 -0.099090 31O 1dz2 0.011476 -0.003020 0.001555 -0.000100 0.001317 0.009585 31O 1dxz 0.004886 -0.008786 0.006659 0.000462 0.001286 0.006074 31O 1dyz -0.011953 -0.016201 0.018548 -0.003505 0.009146 0.001989 31O 1dx2y2 -0.009392 0.001558 0.030811 -0.008491 0.001434 0.010770 31O 1dxy 0.011798 0.014570 -0.009733 0.001365 -0.001840 -0.000628 31O 2dz2 -0.030443 0.079593 -0.028457 0.053302 0.009072 -0.039599 31O 2dxz 0.020248 0.070589 0.103583 0.010729 -0.000755 -0.049954 31O 2dyz -0.004986 0.027446 0.017713 -0.030799 0.008238 -0.011536 31O 2dx2y2 0.026773 -0.042525 -0.025446 0.015551 -0.001846 0.035030 31O 2dxy 0.034164 -0.163695 0.021477 -0.022361 0.004593 0.079000 31O 1f0 0.009358 0.034256 -0.016247 -0.029176 -0.003465 0.027002 31O 1f+1 -0.014935 0.021938 -0.001146 0.016439 0.001854 -0.022099 31O 1f-1 -0.007427 0.020668 0.002902 -0.011837 0.001158 -0.009378 31O 1f+2 0.004576 0.015085 0.013879 0.025643 0.005295 -0.041400 31O 1f-2 0.008423 -0.001993 -0.010908 -0.007615 -0.002897 0.007554 31O 1f+3 -0.019646 0.025673 0.019426 -0.025843 -0.001475 0.009488 31O 1f-3 0.010419 0.005495 -0.023028 -0.000237 -0.003338 0.009479 32O 1s -0.000204 -0.004159 -0.001645 0.000181 0.000572 0.000907 32O 2s -0.000746 -0.017336 -0.006214 0.000738 0.002012 0.004214 32O 3s 0.008449 0.206020 0.065231 -0.008974 -0.017113 -0.058939 32O 4s -0.009961 -0.495352 -0.108378 0.020323 0.033878 0.144526 32O 5s -0.057866 0.100356 -0.158045 0.008629 -0.046799 0.056097 32O 1pz -0.307116 0.012930 -0.023216 0.007021 0.144222 0.022126 32O 1px -0.104128 -0.022753 0.029285 0.003184 0.054856 0.017438 32O 1py 0.006925 0.058259 0.030073 -0.006009 -0.006796 -0.027992 32O 2pz 1.384299 -0.049870 0.065521 -0.060992 -0.646665 -0.083388 32O 2px 0.499070 0.118693 -0.018152 -0.029269 -0.241952 -0.083864 32O 2py -0.038241 -0.213056 -0.091146 0.018568 0.026209 0.093333 32O 3pz -0.184183 0.015309 -0.016520 -0.076505 0.059595 0.071045 32O 3px -0.066552 0.047615 0.002333 -0.023234 0.040871 0.021526 32O 3py -0.023712 -0.019523 -0.068224 0.011525 -0.051354 0.032145 32O 1dz2 -0.001348 0.001182 0.000377 -0.001725 0.003391 -0.001218 32O 1dxz 0.001263 -0.001011 0.000977 -0.003107 -0.004080 0.003179 32O 1dyz -0.017670 0.004523 0.004321 0.001107 0.007640 -0.000324 32O 1dx2y2 -0.000770 0.007363 0.000468 -0.002622 0.000453 -0.003281 32O 1dxy -0.007449 -0.010044 -0.012390 0.001075 -0.000055 0.009108 32O 2dz2 0.315414 -0.057777 -0.000687 -0.018687 -0.136254 0.002698 32O 2dxz -0.403902 -0.052032 -0.025663 0.012145 0.174971 0.049650 32O 2dyz 0.525198 -0.000128 0.029207 -0.029609 -0.248514 -0.029720 32O 2dx2y2 -0.163607 0.024011 -0.005651 -0.000102 0.074954 -0.001958 32O 2dxy 0.203525 0.028893 -0.007830 -0.014921 -0.099326 -0.013707 32O 1f0 -0.035482 0.005557 -0.004615 0.000106 0.013924 0.001558 32O 1f+1 -0.047828 -0.003486 0.000819 0.003164 0.020282 0.003600 32O 1f-1 -0.073560 0.013401 0.002005 0.001831 0.032820 -0.000159 32O 1f+2 0.010129 -0.001809 0.003003 0.000635 -0.001482 -0.002256 32O 1f-2 0.112974 -0.000948 -0.002817 0.000043 -0.053656 -0.005767 32O 1f+3 -0.014096 0.002030 -0.001429 -0.001603 0.005652 -0.000951 32O 1f-3 -0.060241 -0.019391 -0.022224 0.000676 0.025049 0.017723 33O 1s 0.001581 0.000000 0.002043 0.002444 -0.005671 0.006247 33O 2s 0.005070 0.003740 0.006211 0.008649 -0.019883 0.020488 33O 3s -0.062825 -0.131120 -0.052105 -0.071520 0.151442 -0.142702 33O 4s 0.318879 0.648992 0.182159 0.148760 -0.203326 0.174248 33O 5s -0.458858 0.012595 -0.463043 -0.681210 0.345529 -0.645156 33O 1pz -0.021663 0.056766 -0.063111 0.019467 0.020882 0.010121 33O 1px -0.018488 -0.011427 -0.051029 0.031634 -0.039755 0.018620 33O 1py -0.060930 0.017061 -0.036159 -0.013521 -0.025002 0.022263 33O 2pz 0.095601 0.076252 0.103262 -0.054804 -0.007468 -0.097065 33O 2px -0.073062 -0.227041 0.068279 -0.048933 0.025691 0.037485 33O 2py 0.159330 -0.011711 0.044489 0.002966 0.081617 -0.066471 33O 3pz 0.069767 0.345648 0.100096 -0.060757 0.191151 -0.152476 33O 3px 0.126871 -0.127603 0.070867 0.281889 -0.071124 0.337995 33O 3py 0.137698 0.142051 -0.033168 0.088381 -0.006239 0.053112 33O 1dz2 0.022103 -0.005012 0.015964 0.003196 0.011102 0.000827 33O 1dxz -0.003028 0.012628 -0.018062 -0.000063 0.009735 0.002333 33O 1dyz 0.004579 -0.005383 0.010290 -0.001018 0.000027 -0.002605 33O 1dx2y2 -0.000575 -0.007388 -0.017481 0.001078 0.001844 0.002489 33O 1dxy -0.008970 -0.003020 -0.010571 -0.000704 0.000076 0.001723 33O 2dz2 -0.037399 -0.026323 -0.040939 0.022159 0.005518 0.018175 33O 2dxz -0.003184 -0.080017 -0.000298 0.008557 0.004633 0.029457 33O 2dyz -0.002970 -0.030514 -0.047446 -0.042668 0.003618 0.000636 33O 2dx2y2 0.063596 0.072433 0.007522 0.046251 -0.021303 -0.037465 33O 2dxy -0.061210 -0.008901 0.058115 0.010889 -0.006457 -0.001217 33O 1f0 -0.011461 0.002739 -0.013652 -0.004244 0.016756 0.003470 33O 1f+1 -0.023948 -0.013842 -0.026118 0.011532 -0.010038 0.007319 33O 1f-1 -0.006404 0.017095 -0.020113 0.008345 -0.009808 -0.010210 33O 1f+2 0.007152 0.000821 0.007857 0.011090 -0.002241 -0.005725 33O 1f-2 0.003112 -0.005753 -0.012223 0.001537 0.002958 0.004221 33O 1f+3 -0.009580 -0.006556 -0.001006 -0.037201 0.055188 0.013553 33O 1f-3 -0.003785 -0.014849 -0.019406 -0.005970 0.002807 0.007405 34O 1s -0.000830 0.007800 0.002264 -0.003571 0.005834 0.002662 34O 2s -0.000912 0.021787 0.007560 -0.012273 0.020280 0.011460 34O 3s -0.014016 -0.024744 -0.079153 0.091527 -0.182168 -0.146269 34O 4s 0.043202 -0.572946 0.305947 -0.155957 0.436703 0.471013 34O 5s 0.384970 -0.850583 -0.178757 0.794507 -0.728095 -0.061529 34O 1pz 0.008706 -0.003642 -0.078878 0.011413 0.012822 0.041356 34O 1px -0.019403 -0.071168 -0.009811 0.028929 0.011297 -0.010580 34O 1py -0.076659 0.007795 0.061317 0.021300 -0.029273 -0.012048 34O 2pz -0.002340 0.030361 0.174475 0.010043 -0.031923 -0.121395 34O 2px 0.066964 -0.388929 0.125233 0.000713 0.012783 0.179402 34O 2py 0.147413 0.111118 -0.088869 -0.068381 0.072399 -0.021060 34O 3pz -0.036970 -0.018230 0.057938 -0.107440 0.174327 0.119245 34O 3px 0.198149 -0.664894 0.123221 0.318584 -0.174252 0.163518 34O 3py 0.037170 0.197405 0.004554 0.047114 -0.203520 -0.071322 34O 1dz2 -0.000881 -0.006386 -0.013556 0.001408 0.001384 0.011388 34O 1dxz -0.013163 -0.004293 0.010298 -0.001217 0.000214 0.001930 34O 1dyz 0.006120 -0.007116 0.005957 -0.001628 0.001573 0.001348 34O 1dx2y2 -0.004039 0.019127 -0.003488 -0.002655 -0.006333 0.004215 34O 1dxy 0.025955 -0.003888 -0.022974 0.006674 -0.000314 0.002408 34O 2dz2 -0.039754 0.080578 -0.051408 0.035798 -0.001467 -0.041683 34O 2dxz 0.044885 0.078330 0.050428 0.055166 0.001091 -0.055380 34O 2dyz -0.002898 -0.044447 0.007111 -0.035763 0.016529 0.030280 34O 2dx2y2 0.006488 -0.138128 0.043781 0.011585 0.007622 0.078565 34O 2dxy 0.000311 0.012887 0.071488 -0.026544 0.005392 0.012249 34O 1f0 0.001613 0.026799 0.005444 0.020178 0.002723 -0.033052 34O 1f+1 0.011938 0.023251 0.009971 -0.034855 -0.004863 0.039561 34O 1f-1 0.014053 0.012004 0.002242 -0.027953 -0.003444 0.016385 34O 1f+2 -0.009648 -0.005798 0.006583 -0.006790 -0.001524 0.008029 34O 1f-2 -0.012228 0.001275 0.015919 -0.000649 0.004173 -0.009280 34O 1f+3 0.009906 -0.005608 -0.022969 0.013647 0.002042 -0.011094 34O 1f-3 -0.012535 -0.039370 0.033002 -0.002994 -0.002519 0.019894 35O 1s -0.002023 -0.000088 -0.001000 0.002779 -0.004423 0.007120 35O 2s -0.007359 0.003371 -0.001593 0.010180 -0.014831 0.023325 35O 3s 0.065956 -0.133763 -0.018294 -0.087025 0.100711 -0.162082 35O 4s -0.135734 0.687595 0.173873 0.184616 -0.077162 0.205910 35O 5s 0.006991 0.076417 -0.047156 -0.789536 0.242132 -0.807027 35O 1pz 0.058783 0.036253 0.101862 0.034508 -0.004343 0.005872 35O 1px -0.004797 0.042661 0.008381 -0.017078 0.048933 -0.007742 35O 1py 0.086890 0.020779 0.022812 -0.009959 -0.006020 0.013815 35O 2pz -0.083026 -0.031874 -0.173938 -0.069403 -0.005080 -0.055635 35O 2px -0.011689 0.235127 0.012253 0.020519 -0.043834 -0.095334 35O 2py -0.214688 0.113158 -0.003581 -0.024897 0.063791 -0.100268 35O 3pz 0.181441 0.269006 0.210986 0.126140 0.068989 0.073551 35O 3px -0.018874 0.316945 0.115931 -0.320750 0.100985 -0.333559 35O 3py 0.080331 0.224006 0.232961 -0.037648 -0.044775 -0.086340 35O 1dz2 -0.002979 0.005120 0.009805 -0.001064 0.012896 0.000136 35O 1dxz -0.018269 -0.003604 -0.030300 -0.002264 0.003953 0.005176 35O 1dyz -0.001211 -0.004978 -0.022906 -0.001781 -0.005036 -0.000317 35O 1dx2y2 -0.002376 -0.008649 0.008944 0.000865 0.001896 0.000707 35O 1dxy -0.008854 -0.008333 -0.013148 -0.001673 -0.001694 0.000733 35O 2dz2 -0.004420 -0.069795 0.011149 0.018376 0.009060 0.025309 35O 2dxz 0.019260 0.010450 0.024237 0.016516 0.014797 0.002577 35O 2dyz 0.018913 -0.024151 -0.014029 -0.031260 0.016108 0.002551 35O 2dx2y2 0.022416 0.079471 -0.038669 0.059733 -0.027690 -0.027964 35O 2dxy -0.092686 0.068969 0.046536 -0.019696 -0.004740 -0.042785 35O 1f0 0.005356 -0.004406 0.024400 0.025150 -0.020048 -0.005437 35O 1f+1 0.018978 -0.006200 0.014096 -0.005130 0.016349 0.004762 35O 1f-1 0.014299 0.009615 0.011089 -0.002153 0.009225 -0.005934 35O 1f+2 -0.011220 0.009151 -0.012802 0.008482 -0.006552 -0.002232 35O 1f-2 -0.009173 0.014682 0.005038 0.017734 -0.026859 -0.015779 35O 1f+3 0.006107 0.014244 -0.013073 0.016252 -0.023246 -0.008474 35O 1f-3 -0.013854 -0.011377 0.003046 0.015758 -0.035068 0.000211 552 553 554 555 556 557 3.94669 3.94932 3.97282 4.00408 4.05029 4.11252 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.002910 -0.005316 -0.001634 0.000394 0.011916 -0.001075 0Cu 2s 0.003101 -0.005008 -0.001558 0.000393 0.013238 -0.001096 0Cu 3s 0.045131 -0.081346 -0.025044 0.006073 0.185642 -0.016587 0Cu 4s -0.073329 0.126631 0.038699 -0.009644 -0.314566 0.026612 0Cu 5s 0.176975 -0.312421 -0.066173 0.023605 0.675135 -0.063453 0Cu 6s -0.086593 0.069800 0.017001 -0.005440 0.191903 0.008482 0Cu 1pz 0.003226 0.002617 -0.003390 0.002221 0.007038 0.006208 0Cu 1px -0.001000 0.005142 -0.001703 0.000826 -0.020538 0.002096 0Cu 1py -0.000905 -0.000079 -0.001321 -0.000253 -0.003855 0.002857 0Cu 2pz -0.013335 -0.010950 0.012753 -0.008868 -0.029647 -0.026142 0Cu 2px 0.004000 -0.021351 0.006596 -0.003358 0.086456 -0.008699 0Cu 2py 0.003780 0.000543 0.005542 0.001111 0.015792 -0.012039 0Cu 3pz 0.027844 0.024768 -0.012104 0.015024 0.065844 0.058146 0Cu 3px -0.006660 0.044996 -0.009456 0.006227 -0.188504 0.018211 0Cu 3py -0.008456 -0.003625 -0.011085 -0.002450 -0.029233 0.026738 0Cu 1dz2 -0.001179 -0.013433 0.041007 -0.067582 -0.049464 0.087240 0Cu 1dxz 0.077198 0.138566 -0.178453 0.013543 -0.098035 0.008572 0Cu 1dyz 0.089861 0.138741 -0.115978 0.090566 0.000133 0.229625 0Cu 1dx2y2 0.059238 0.063978 -0.100164 -0.017220 0.123137 0.033599 0Cu 1dxy 0.018955 0.054593 -0.062637 0.007046 -0.018829 0.125222 0Cu 2dz2 -0.003417 0.016981 -0.066148 0.125643 0.086933 -0.163997 0Cu 2dxz -0.131786 -0.233599 0.311238 -0.024091 0.173609 -0.017312 0Cu 2dyz -0.161896 -0.249879 0.216349 -0.145060 -0.000344 -0.438755 0Cu 2dx2y2 -0.100086 -0.111539 0.176290 0.033064 -0.217440 -0.063971 0Cu 2dxy -0.035923 -0.100061 0.115187 -0.006218 0.034028 -0.236443 0Cu 3dz2 0.044308 0.025997 0.053126 -0.166917 -0.054781 0.260787 0Cu 3dxz 0.107492 0.167706 -0.302015 0.031783 -0.132386 0.009101 0Cu 3dyz 0.209109 0.309322 -0.261306 -0.004737 0.004401 0.713910 0Cu 3dx2y2 0.075720 0.115297 -0.170919 -0.046327 0.154830 0.099000 0Cu 3dxy 0.056533 0.132337 -0.128701 -0.049276 -0.051711 0.345105 0Cu 4pz 0.002224 0.025850 -0.244186 0.007129 -0.217156 -0.142620 0Cu 4px 0.022081 -0.054446 -0.042235 -0.002783 0.458991 -0.038793 0Cu 4py 0.013043 0.033237 -0.028084 -0.007806 0.003226 -0.047493 0Cu 4dz2 0.008931 -0.003043 -0.101100 0.092931 0.201791 -0.404209 0Cu 4dxz -0.066299 -0.181420 0.024338 0.011003 0.329797 0.078864 0Cu 4dyz -0.173647 -0.190247 -0.262923 0.150126 0.055770 -1.021963 0Cu 4dx2y2 -0.103788 0.024128 -0.009187 0.032101 -0.571394 -0.106862 0Cu 4dxy -0.083118 -0.047985 -0.113514 0.075574 -0.281001 -0.385603 0Cu 1f0 -0.001462 -0.001679 -0.001115 -0.000804 0.003326 -0.006036 0Cu 1f+1 0.001138 0.001626 0.002947 0.002343 -0.001659 0.004765 0Cu 1f-1 -0.000012 0.000169 0.006825 -0.004761 0.002262 -0.005523 0Cu 1f+2 -0.002152 -0.004505 -0.007484 -0.001978 -0.003127 -0.006259 0Cu 1f-2 0.000747 0.000951 0.000314 0.008131 0.000020 0.016576 0Cu 1f+3 0.001332 0.001618 0.004762 -0.000076 -0.002403 -0.000274 0Cu 1f-3 -0.001464 -0.002232 -0.000530 -0.003729 -0.002953 -0.010515 1Cu 1s 0.002744 -0.005230 0.001331 -0.000033 -0.012637 -0.001059 1Cu 2s 0.002940 -0.004877 0.001292 -0.000016 -0.014149 -0.001092 1Cu 3s 0.042569 -0.079938 0.020435 -0.000481 -0.197019 -0.016360 1Cu 4s -0.069540 0.124082 -0.031753 0.000518 0.334365 0.026499 1Cu 5s 0.172749 -0.306737 0.045532 0.005043 -0.739603 -0.064018 1Cu 6s -0.086831 0.076869 -0.016379 -0.004853 -0.168903 0.005153 1Cu 1pz -0.002804 -0.001765 -0.002926 0.001861 0.007442 -0.006815 1Cu 1px 0.001317 -0.004770 -0.001976 0.000924 -0.020721 -0.002458 1Cu 1py 0.001090 0.000414 -0.000744 -0.000280 -0.003921 -0.003934 1Cu 2pz 0.011707 0.007612 0.010784 -0.007351 -0.031301 0.028713 1Cu 2px -0.005261 0.019880 0.007737 -0.003751 0.087091 0.010229 1Cu 2py -0.004578 -0.001990 0.003064 0.001251 0.016023 0.016557 1Cu 3pz -0.025606 -0.019709 -0.008095 0.011720 0.069009 -0.063531 1Cu 3px 0.008867 -0.042511 -0.012082 0.006875 -0.188566 -0.021432 1Cu 3py 0.010138 0.006768 -0.005046 -0.003054 -0.029369 -0.036496 1Cu 1dz2 0.002464 -0.006531 -0.041604 0.076584 0.045394 0.070011 1Cu 1dxz 0.064903 0.118737 0.197113 -0.014908 0.095547 0.024890 1Cu 1dyz 0.075318 0.114330 0.120329 -0.084591 -0.005601 0.206759 1Cu 1dx2y2 0.053676 0.053803 0.112102 0.017789 -0.120613 0.030793 1Cu 1dxy 0.014355 0.048184 0.060168 -0.004645 0.021765 0.126489 1Cu 2dz2 -0.007688 0.007901 0.067956 -0.142103 -0.079286 -0.125051 1Cu 2dxz -0.109933 -0.198424 -0.340803 0.026001 -0.168056 -0.047426 1Cu 2dyz -0.130544 -0.197903 -0.216505 0.130288 0.010223 -0.377088 1Cu 2dx2y2 -0.089375 -0.092039 -0.194869 -0.034807 0.211752 -0.056323 1Cu 2dxy -0.025762 -0.084943 -0.108054 0.000582 -0.038810 -0.229896 1Cu 3dz2 0.044258 0.028716 -0.054650 0.186649 0.044641 0.201089 1Cu 3dxz 0.085909 0.133379 0.320762 -0.032435 0.125369 0.038759 1Cu 3dyz 0.166707 0.239764 0.249887 0.035301 -0.019653 0.596151 1Cu 3dx2y2 0.063416 0.092106 0.183202 0.050866 -0.148060 0.085971 1Cu 3dxy 0.042813 0.110232 0.118383 0.060747 0.053210 0.309837 1Cu 4pz 0.008404 -0.009629 -0.259754 0.016507 -0.221512 0.140607 1Cu 4px -0.024582 0.053716 -0.039754 0.001017 0.444269 0.040324 1Cu 4py -0.007726 -0.027760 -0.048012 -0.001815 -0.000490 0.074143 1Cu 4dz2 -0.001534 -0.017812 0.093912 -0.111613 -0.195532 -0.406592 1Cu 4dxz -0.065735 -0.177520 -0.047648 0.003710 -0.348484 0.049812 1Cu 4dyz -0.205813 -0.236598 0.210795 -0.193728 -0.011725 -1.052284 1Cu 4dx2y2 -0.110584 0.013461 0.003554 -0.050369 0.604878 -0.108988 1Cu 4dxy -0.095439 -0.067015 0.091240 -0.095954 0.306172 -0.405400 1Cu 1f0 0.001336 0.001519 -0.000836 -0.000623 0.003081 0.005035 1Cu 1f+1 -0.001218 -0.001775 0.002763 0.002184 -0.001637 -0.004474 1Cu 1f-1 -0.000546 -0.001058 0.006491 -0.004510 0.002111 0.004404 1Cu 1f+2 0.002356 0.004882 -0.006623 -0.001839 -0.003098 0.005591 1Cu 1f-2 -0.000488 -0.000442 0.001040 0.007318 0.000235 -0.015940 1Cu 1f+3 -0.001595 -0.002099 0.004250 0.000109 -0.002325 0.000707 1Cu 1f-3 0.001450 0.002255 -0.000642 -0.003327 -0.003008 0.009287 2C 1s 0.001976 -0.000859 0.002448 -0.001375 0.001316 0.010170 2C 2s 0.005706 -0.002360 0.006056 -0.004218 0.003851 0.028683 2C 3s -0.058503 -0.027357 0.116591 0.015552 -0.000420 -0.296302 2C 4s 0.098051 0.395687 -1.234878 0.176102 -0.224154 0.618969 2C 5s 0.642677 0.239100 1.153462 -0.150560 0.256105 1.264740 2C 1pz -0.071190 0.044960 -0.036290 0.023778 -0.017157 -0.155033 2C 1px -0.034188 -0.002988 -0.004774 0.009588 -0.006446 -0.032800 2C 1py -0.001716 -0.015930 0.000994 0.017061 -0.013802 -0.107920 2C 2pz 0.630809 -0.358358 -0.439009 0.351884 -0.440546 0.858873 2C 2px 0.655411 0.346934 -0.234357 -0.968351 1.126383 0.012940 2C 2py -0.913028 0.770972 -0.688986 -0.146522 0.194719 0.045547 2C 3pz 0.083553 0.146681 0.189771 -0.093759 0.114317 0.293586 2C 3px -0.043869 -0.021528 0.035624 0.244296 -0.169990 0.103572 2C 3py 0.247905 -0.079238 0.188354 0.010468 -0.031634 0.232787 2C 1dz2 -0.093178 0.014170 0.002935 0.062082 -0.047956 -0.110537 2C 1dxz -0.144899 0.071278 -0.026106 -0.057050 0.022901 -0.104491 2C 1dyz 0.090298 0.021644 -0.045311 -0.062396 0.089247 -0.018665 2C 1dx2y2 0.144016 -0.015353 0.042395 -0.120308 0.126901 -0.005099 2C 1dxy 0.086889 -0.141901 0.049982 0.119203 -0.178223 0.065277 2C 2dz2 0.238980 -0.185351 0.003042 0.004003 -0.031036 0.194254 2C 2dxz 0.048924 0.096689 -0.050977 0.007290 0.021139 0.022319 2C 2dyz 0.116124 0.026940 -0.132359 -0.169877 0.167611 0.378557 2C 2dx2y2 0.315423 -0.086543 0.035590 -0.171812 0.212985 -0.013882 2C 2dxy 0.175672 -0.149148 0.014317 0.290699 -0.323785 0.285527 2C 1f0 0.276433 -0.246543 0.182099 -0.039752 0.054528 -0.159157 2C 1f+1 0.313742 -0.150046 0.194732 -0.044699 0.005724 -0.050186 2C 1f-1 -0.038180 -0.121502 0.056925 0.163308 -0.160093 0.164111 2C 1f+2 0.095144 -0.082256 0.012666 0.086949 -0.093502 -0.097785 2C 1f-2 0.073990 0.236406 -0.112150 -0.303219 0.266495 -0.109941 2C 1f+3 0.070530 0.145000 -0.020586 -0.302142 0.288083 0.051505 2C 1f-3 -0.031966 0.025162 -0.011332 -0.048194 0.051213 -0.074491 3C 1s 0.000241 -0.002834 0.001565 -0.002159 -0.002298 -0.010205 3C 2s 0.000894 -0.007976 0.002927 -0.006366 -0.007279 -0.028711 3C 3s 0.004388 0.068119 0.106775 0.032612 0.064217 0.293226 3C 4s -0.152873 -0.046106 -0.836866 0.148137 0.039286 -0.610659 3C 5s -0.255465 -0.828033 0.514922 -0.266982 -0.146141 -1.239045 3C 1pz 0.025014 0.017504 0.004651 0.022652 0.028364 0.095812 3C 1px -0.010003 0.007688 -0.004275 0.009303 0.011839 0.059865 3C 1py 0.045207 -0.077891 -0.006972 -0.036559 -0.045555 -0.153422 3C 2pz -1.046027 0.435801 -0.256619 -0.265467 -0.365232 -0.066652 3C 2px 0.239700 0.684616 0.071857 0.944173 1.149608 -0.176578 3C 2py -0.477093 0.642106 0.471406 0.200472 0.302293 0.776445 3C 3pz 0.143987 -0.156395 -0.010309 0.045872 0.024218 -0.202941 3C 3px -0.070169 -0.206060 0.019988 -0.257409 -0.196013 -0.109682 3C 3py 0.144139 0.134436 -0.127051 0.009580 -0.012457 0.304374 3C 1dz2 0.015317 0.096348 0.030484 0.093008 0.144288 -0.042618 3C 1dxz -0.167199 -0.005061 -0.021608 -0.099990 -0.150271 0.027639 3C 1dyz -0.099899 0.072664 0.003320 0.028670 0.006517 0.005085 3C 1dx2y2 0.095044 -0.177823 -0.010970 -0.055669 -0.091593 -0.144667 3C 1dxy -0.032181 -0.052500 -0.007480 -0.119819 -0.096376 -0.015937 3C 2dz2 -0.229055 0.295674 0.050188 0.247010 0.273084 0.124132 3C 2dxz -0.251962 0.067858 -0.044122 -0.257780 -0.295332 0.019706 3C 2dyz -0.057498 0.164096 0.117883 0.056827 0.112738 0.425079 3C 2dx2y2 -0.035379 0.080066 0.044720 -0.086690 -0.091283 0.119939 3C 2dxy -0.147209 -0.020276 0.000940 -0.034251 -0.081026 0.168806 3C 1f0 -0.051566 -0.065300 -0.028189 -0.176035 -0.174870 0.144046 3C 1f+1 -0.034874 0.087974 -0.015133 0.117925 0.113840 0.061410 3C 1f-1 0.347935 -0.041852 0.060243 0.222799 0.221417 0.144603 3C 1f+2 0.149792 0.089713 0.080291 0.207644 0.194853 -0.017623 3C 1f-2 -0.087578 -0.108240 -0.070616 -0.170045 -0.152189 0.152550 3C 1f+3 0.111076 -0.081140 0.010869 -0.097037 -0.124591 0.035432 3C 1f-3 -0.176817 0.315144 -0.009612 0.178200 0.159605 -0.085316 4C 1s 0.005405 -0.006672 0.011734 -0.003545 0.002912 0.002247 4C 2s 0.015760 -0.017016 0.030207 -0.009001 0.007149 0.011673 4C 3s -0.177575 0.046242 -0.064850 0.041174 -0.036607 -0.652037 4C 4s 0.272114 0.434588 -0.706706 0.169597 -0.108535 2.727251 4C 5s 0.303852 0.284771 -0.365131 0.054134 -0.050314 1.732317 4C 1pz 0.073289 -0.088794 0.182315 -0.046615 0.028180 0.002035 4C 1px 0.039658 -0.006797 0.011027 0.005237 0.034107 -0.014648 4C 1py -0.034823 -0.000529 0.093701 -0.026652 0.030781 -0.011714 4C 2pz -0.031026 0.570121 -1.364721 0.278992 -0.314843 1.541380 4C 2px -0.263661 -0.091809 -0.172569 -0.335170 0.417268 0.053266 4C 2py 0.443637 -0.035545 -0.743509 0.048953 -0.024434 0.901823 4C 3pz 0.629250 0.553202 0.711849 -0.007457 0.243275 1.736286 4C 3px 0.062703 0.063829 0.364176 -0.153965 -0.306298 0.322944 4C 3py 0.421604 0.363027 0.513335 -0.021076 0.047826 1.192603 4C 1dz2 -0.007874 -0.038703 -0.046585 0.081557 -0.073874 -0.121235 4C 1dxz 0.035751 0.037732 0.012919 -0.071156 0.053077 -0.179668 4C 1dyz -0.073060 0.100472 -0.207371 0.041720 -0.043917 -0.006215 4C 1dx2y2 0.038762 0.006137 -0.026547 -0.018241 0.016351 0.144050 4C 1dxy 0.005044 0.071972 -0.083778 -0.016619 0.023178 0.048657 4C 2dz2 0.295858 -0.336916 0.557299 -0.030228 -0.049754 -0.053637 4C 2dxz 0.130509 -0.149333 0.298440 -0.169018 0.273860 -0.235074 4C 2dyz -0.205266 -0.017172 0.359548 -0.028923 0.066503 0.125126 4C 2dx2y2 0.295427 -0.043040 -0.272817 0.108067 -0.097253 0.368371 4C 2dxy 0.120167 0.125495 -0.090071 -0.213428 0.243946 0.152422 4C 1f0 -0.225819 0.308911 -0.105837 -0.321145 0.291698 -0.171296 4C 1f+1 -0.256243 -0.106090 0.146651 0.295312 -0.251259 -0.278671 4C 1f-1 -0.028443 0.054848 -0.084092 0.009375 0.000388 -0.024281 4C 1f+2 -0.195321 0.111788 -0.157652 0.201361 -0.196433 0.383572 4C 1f-2 -0.082918 -0.088905 0.005427 0.221742 -0.221846 0.083570 4C 1f+3 -0.001670 -0.001532 -0.063369 0.158744 -0.183565 0.074267 4C 1f-3 0.117749 -0.091521 0.221825 0.006643 -0.056039 -0.293461 5C 1s 0.005615 -0.004433 0.003844 -0.004154 -0.004646 -0.002020 5C 2s 0.014343 -0.013707 0.009354 -0.011005 -0.011864 -0.011345 5C 3s -0.049226 0.173657 0.030355 0.088925 0.090138 0.665019 5C 4s -0.309702 -0.302524 -0.481352 -0.001444 0.055006 -2.798355 5C 5s -0.186535 -0.155023 -0.315492 -0.072802 -0.028224 -1.702227 5C 1pz -0.039807 0.004544 0.029650 -0.020032 -0.035414 0.008778 5C 1px 0.018875 0.002053 0.064102 -0.033878 0.016208 0.000307 5C 1py -0.070161 0.082567 -0.081435 0.044083 0.046976 -0.005529 5C 2pz 0.285297 -0.276826 -0.372275 -0.075709 -0.119372 -0.863986 5C 2px -0.063985 -0.145586 -0.414336 0.393173 0.444532 -0.477610 5C 2py 0.349177 -0.076154 0.793414 -0.016268 0.095350 1.481232 5C 3pz -0.310893 -0.498992 0.317713 -0.160311 0.120566 -1.041201 5C 3px -0.175555 -0.254215 -0.099678 0.068143 -0.386345 -0.651065 5C 3py 0.490162 0.756982 -0.297001 0.197929 -0.023166 1.711944 5C 1dz2 -0.022313 0.000355 0.010972 -0.028823 -0.028355 0.053743 5C 1dxz 0.007988 0.063488 -0.011794 0.026688 0.029344 0.094531 5C 1dyz 0.102356 -0.027264 0.115697 -0.020118 -0.016685 0.040350 5C 1dx2y2 0.000119 0.005611 0.002695 0.005421 -0.005603 -0.229757 5C 1dxy -0.026629 -0.085858 0.010949 -0.108461 -0.113247 -0.059169 5C 2dz2 -0.299328 0.231338 0.062243 -0.096610 -0.117691 0.244711 5C 2dxz -0.071257 0.161414 0.272597 0.136961 0.180403 0.215517 5C 2dyz 0.199117 -0.015003 -0.177179 0.145310 0.171380 0.233097 5C 2dx2y2 -0.234312 0.205557 -0.240991 0.168895 0.239501 -0.245083 5C 2dxy -0.132950 -0.114202 -0.236633 -0.027754 -0.147911 -0.154684 5C 1f0 0.057284 -0.017136 0.040112 0.016384 0.056429 0.169583 5C 1f+1 0.160357 -0.073048 0.070733 0.017338 -0.024250 0.229705 5C 1f-1 -0.317260 0.114995 -0.044664 -0.071132 -0.092295 -0.080302 5C 1f+2 -0.086367 -0.119075 0.024646 -0.252447 -0.249338 0.033909 5C 1f-2 -0.064480 0.102484 -0.038886 0.022581 0.004561 -0.285449 5C 1f+3 -0.142021 -0.025329 -0.002727 -0.348869 -0.316017 0.337122 5C 1f-3 0.030317 -0.281237 -0.153347 -0.305451 -0.313043 -0.261935 6C 1s 0.006194 -0.003506 -0.004316 0.004110 0.004289 -0.002053 6C 2s 0.015849 -0.011306 -0.010609 0.010637 0.010949 -0.011365 6C 3s -0.050981 0.169816 -0.012760 -0.077957 -0.085408 0.645173 6C 4s -0.373229 -0.392891 0.445312 -0.046251 -0.039044 -2.736158 6C 5s -0.218082 -0.206266 0.232432 0.003761 0.088860 -1.686498 6C 1pz 0.035289 -0.010583 0.031556 -0.019761 -0.034388 -0.009690 6C 1px -0.027735 -0.015449 0.062512 -0.032495 0.016839 -0.003833 6C 1py 0.081884 -0.062907 -0.087289 0.043151 0.045043 0.004396 6C 2pz -0.260441 0.313300 -0.363118 -0.067069 -0.116102 0.821007 6C 2px 0.105556 0.216675 -0.405877 0.401566 0.436750 0.491474 6C 2py -0.413631 -0.040243 0.798535 -0.030891 0.093759 -1.397269 6C 3pz 0.279422 0.436958 0.416312 -0.122674 0.075638 1.082566 6C 3px 0.196096 0.280270 -0.045166 0.092038 -0.416603 0.707897 6C 3py -0.459197 -0.691170 -0.453541 0.141548 0.047531 -1.745452 6C 1dz2 -0.019972 0.002893 -0.016308 0.031086 0.027174 0.052897 6C 1dxz 0.005044 0.059163 0.017573 -0.025899 -0.027989 0.087755 6C 1dyz 0.114631 -0.006522 -0.118044 0.019708 0.015576 0.036136 6C 1dx2y2 0.002339 0.007021 0.004868 -0.011639 0.002096 -0.220293 6C 1dxy -0.021969 -0.077564 -0.023993 0.110454 0.110714 -0.054369 6C 2dz2 -0.300663 0.225845 -0.050064 0.101191 0.113254 0.234051 6C 2dxz -0.051641 0.190159 -0.247720 -0.138778 -0.184263 0.202297 6C 2dyz 0.187256 -0.034452 0.190183 -0.143290 -0.171055 0.231191 6C 2dx2y2 -0.256725 0.165463 0.247036 -0.172007 -0.230591 -0.235119 6C 2dxy -0.158811 -0.156286 0.222450 0.029332 0.148997 -0.146201 6C 1f0 -0.064183 0.006286 0.043113 0.016627 0.056275 -0.165610 6C 1f+1 -0.166962 0.060559 0.070939 0.016419 -0.024970 -0.217962 6C 1f-1 0.322328 -0.101097 -0.042571 -0.072587 -0.090539 0.076650 6C 1f+2 0.080913 0.109389 0.047274 -0.258330 -0.246199 -0.025149 6C 1f-2 0.067717 -0.095075 -0.050143 0.028650 0.006219 0.270879 6C 1f+3 0.140086 0.020196 0.023088 -0.362194 -0.313756 -0.317665 6C 1f-3 -0.026155 0.285056 -0.115146 -0.312781 -0.312846 0.252767 7C 1s 0.006909 -0.003839 -0.011205 0.004441 -0.003952 0.001109 7C 2s 0.019732 -0.009519 -0.028882 0.011703 -0.010128 0.008613 7C 3s -0.196573 0.006151 0.045536 -0.075719 0.084052 -0.572398 7C 4s 0.213205 0.343751 0.754134 -0.100425 -0.012727 2.490889 7C 5s 0.280279 0.253813 0.462724 0.030350 -0.046777 1.659438 7C 1pz 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-0.005048 -0.005699 -0.009166 -0.000089 0.016635 0.003970 32O 1f-3 -0.030833 -0.045546 -0.068377 0.011223 0.001291 0.015502 33O 1s 0.003052 -0.000145 0.003074 -0.003711 0.001771 0.014291 33O 2s 0.010475 -0.001543 0.007849 -0.011078 0.004221 0.041737 33O 3s -0.080581 0.036217 0.034356 0.042259 0.021071 -0.155256 33O 4s 0.174819 -0.113270 -0.500177 0.096520 -0.285156 -0.178212 33O 5s -0.671359 -0.461850 -0.189269 0.377294 -0.252114 -2.093178 33O 1pz -0.003331 0.034600 -0.030181 -0.001451 0.023612 -0.066104 33O 1px 0.026687 0.016384 0.025131 -0.021630 0.009230 0.069101 33O 1py 0.047390 0.024122 -0.007712 0.039875 -0.002609 -0.014325 33O 2pz 0.014934 -0.086875 -0.167850 0.268333 -0.333506 -0.284263 33O 2px 0.009947 0.068258 0.227418 0.007346 0.069070 0.379836 33O 2py -0.125702 -0.038791 -0.002825 -0.007528 -0.087043 -0.014048 33O 3pz 0.010274 0.064656 -0.576760 0.062698 0.175696 -0.321886 33O 3px 0.203819 0.253796 0.286633 -0.191403 0.057266 0.916967 33O 3py 0.145564 0.062626 -0.265151 -0.035679 0.080907 0.190290 33O 1dz2 -0.014974 -0.010799 -0.007146 -0.034563 0.023610 0.014759 33O 1dxz -0.001338 0.008524 -0.010128 0.015283 -0.007826 -0.027538 33O 1dyz -0.001396 -0.003612 -0.000122 -0.004317 0.005124 0.005220 33O 1dx2y2 -0.000881 0.006954 0.011116 0.009392 -0.015232 0.006429 33O 1dxy 0.003564 0.009502 0.001211 0.017675 -0.013524 -0.012251 33O 2dz2 0.014003 0.036543 0.037000 0.158072 -0.150495 -0.057549 33O 2dxz -0.005864 0.018556 0.090901 -0.101665 0.108131 0.246059 33O 2dyz -0.051947 -0.015206 0.072362 0.069653 -0.073154 -0.058322 33O 2dx2y2 -0.007932 -0.066742 -0.117505 -0.093522 0.061704 -0.135875 33O 2dxy 0.032604 0.011790 -0.011234 -0.020512 0.058016 0.026834 33O 1f0 -0.008169 0.018493 0.012000 0.000287 -0.006136 -0.001863 33O 1f+1 0.016135 0.019528 0.020142 0.026766 -0.023508 -0.000218 33O 1f-1 0.013116 0.001262 -0.021243 0.006545 -0.011382 -0.041552 33O 1f+2 -0.001854 -0.010880 -0.002277 0.001947 -0.006679 -0.026247 33O 1f-2 0.000641 0.010074 0.003348 0.013332 -0.023055 0.010747 33O 1f+3 -0.031874 0.030927 0.019249 0.025401 -0.022983 -0.020787 33O 1f-3 -0.004879 0.002092 0.013080 -0.004329 0.012585 -0.015928 34O 1s -0.000445 -0.004155 0.004516 -0.003492 -0.002139 -0.016747 34O 2s -0.000848 -0.014049 0.014448 -0.010236 -0.005609 -0.050910 34O 3s -0.008443 0.104372 -0.067451 0.036029 -0.002782 0.244999 34O 4s 0.040690 -0.223502 -0.112572 0.099335 0.202947 -0.069782 34O 5s 0.321657 0.723540 -0.280418 0.310406 0.396827 2.291315 34O 1pz 0.006701 -0.047494 0.018915 0.035698 0.004582 0.017972 34O 1px -0.007085 0.021907 -0.026201 0.027582 -0.015347 0.108331 34O 1py 0.041163 0.034056 0.019886 0.003427 0.024923 -0.030273 34O 2pz -0.045746 0.093862 -0.066256 -0.020157 0.042927 -0.087317 34O 2px 0.071785 0.024439 -0.155644 0.097514 0.238957 0.397629 34O 2py -0.082350 -0.024545 0.000986 -0.217293 -0.265840 -0.033022 34O 3pz -0.060467 -0.242910 -0.102206 -0.049421 -0.156271 -0.321082 34O 3px 0.156837 0.155392 -0.402391 0.185614 -0.133620 0.988688 34O 3py 0.117832 0.114663 0.257422 0.034389 0.221805 0.155689 34O 1dz2 0.006323 -0.001357 -0.002630 0.011787 0.001608 0.021520 34O 1dxz 0.007297 0.006793 -0.001964 -0.014543 -0.015965 -0.004845 34O 1dyz -0.001041 -0.000385 0.003527 -0.010097 -0.005386 -0.008767 34O 1dx2y2 0.005697 -0.004092 0.008913 0.004301 0.006759 -0.020935 34O 1dxy -0.010081 -0.018927 0.000417 0.038691 0.026301 0.021531 34O 2dz2 -0.018184 -0.006585 0.037238 -0.009400 -0.040019 -0.128422 34O 2dxz -0.040374 -0.005417 -0.011432 0.061655 0.054613 -0.041239 34O 2dyz 0.000509 -0.026196 -0.016051 -0.031392 -0.009477 -0.022063 34O 2dx2y2 0.040131 0.027414 -0.078267 -0.010902 0.001546 0.218813 34O 2dxy 0.018555 0.017569 -0.035284 -0.211880 -0.214633 -0.082914 34O 1f0 -0.014688 0.010479 0.011830 -0.003227 -0.010039 -0.001480 34O 1f+1 0.025156 -0.021497 0.002735 -0.015965 -0.015396 -0.027573 34O 1f-1 0.010047 -0.010768 -0.007653 -0.003115 -0.002491 0.011864 34O 1f+2 0.009363 0.005174 0.008106 -0.016256 -0.020674 -0.019565 34O 1f-2 -0.003237 0.005467 0.000188 0.000066 0.006470 -0.044175 34O 1f+3 -0.018938 -0.001806 0.002606 -0.000983 0.003091 -0.011670 34O 1f-3 0.019885 0.014877 -0.007182 -0.035235 -0.029625 0.002546 35O 1s 0.004757 0.003570 0.000373 0.005665 -0.005890 0.014251 35O 2s 0.015724 0.009755 -0.004384 0.018420 -0.018837 0.044155 35O 3s -0.117448 -0.041418 0.170746 -0.117115 0.107631 -0.227996 35O 4s 0.223547 0.004079 -0.843241 0.132010 -0.056973 0.129469 35O 5s -0.561570 -0.383235 -0.017929 -0.462054 0.716233 -2.153317 35O 1pz -0.012394 -0.016498 -0.031911 0.003454 -0.020088 -0.053359 35O 1px -0.034078 0.015958 -0.005681 -0.020711 0.004790 -0.092494 35O 1py 0.001809 -0.043139 -0.061574 -0.046947 0.015621 -0.060863 35O 2pz 0.022135 -0.026352 0.000476 -0.183618 0.223223 0.163242 35O 2px 0.052111 -0.101060 -0.361680 -0.062874 0.187712 -0.289034 35O 2py -0.040919 0.075633 -0.002971 0.002975 0.105243 -0.058445 35O 3pz 0.039012 0.043570 -0.202412 0.104526 -0.339084 0.261034 35O 3px -0.156793 -0.134953 -0.180352 -0.147544 -0.057324 -0.951290 35O 3py 0.093845 -0.034550 -0.232307 -0.006003 -0.166926 -0.193286 35O 1dz2 -0.007048 0.007110 0.000837 -0.001112 0.004048 -0.015831 35O 1dxz 0.006341 0.026621 0.018414 0.040369 -0.027684 0.006041 35O 1dyz 0.005732 0.010818 0.012800 0.004355 -0.003037 -0.003830 35O 1dx2y2 -0.003115 0.002279 0.009076 -0.001444 0.007315 0.013358 35O 1dxy 0.007399 0.015685 0.017398 0.013256 -0.008220 0.016846 35O 2dz2 -0.004568 0.023154 0.078529 0.003177 -0.009463 0.095776 35O 2dxz -0.033733 -0.063525 -0.048659 -0.177429 0.189858 0.072711 35O 2dyz -0.040920 -0.037165 0.001404 -0.129286 0.109703 0.006654 35O 2dx2y2 0.031964 -0.026199 -0.109646 0.040024 -0.005949 -0.146068 35O 2dxy -0.003353 0.002088 -0.044120 -0.044831 0.079516 -0.126651 35O 1f0 0.006288 -0.020284 0.000040 -0.035283 0.033613 0.004880 35O 1f+1 -0.022854 -0.006373 0.007152 -0.004529 0.001613 0.008257 35O 1f-1 -0.009421 -0.004780 -0.014751 -0.009053 0.015872 0.001630 35O 1f+2 0.010562 0.013004 0.005088 0.022495 -0.014334 0.022695 35O 1f-2 0.024596 -0.005931 -0.019471 0.023045 -0.019265 -0.040230 35O 1f+3 0.020877 -0.004619 -0.019892 0.018724 -0.016660 0.005553 35O 1f-3 0.026784 -0.002201 0.008128 0.016971 -0.018898 0.028307 558 559 560 561 562 563 4.11847 4.12295 4.12422 4.14765 4.15432 4.29911 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.005329 -0.001133 -0.005208 -0.000843 -0.009458 -0.000149 0Cu 2s -0.004928 -0.001625 -0.006019 -0.001186 -0.006475 -0.000182 0Cu 3s -0.081438 -0.018233 -0.081518 -0.013538 -0.140955 -0.002343 0Cu 4s 0.124221 0.036117 0.140585 0.025911 0.181134 0.004239 0Cu 5s -0.200081 -0.226068 -0.583087 -0.142241 0.247530 -0.030665 0Cu 6s -0.106077 0.140463 0.201183 0.042361 -0.307020 0.014535 0Cu 1pz -0.002465 -0.009024 0.002501 0.027144 0.005033 0.001247 0Cu 1px 0.002155 -0.002571 0.002434 0.010492 -0.004429 0.000312 0Cu 1py -0.008529 0.015036 0.026281 -0.001155 0.011484 0.000228 0Cu 2pz 0.011125 0.038444 -0.010940 -0.114095 -0.020355 -0.005427 0Cu 2px -0.008878 0.011656 -0.009445 -0.043709 0.016623 -0.001315 0Cu 2py 0.036671 -0.063757 -0.109840 0.004615 -0.048811 -0.000966 0Cu 3pz -0.028040 -0.086969 0.025846 0.248894 0.035308 0.013283 0Cu 3px 0.017510 -0.032488 0.011301 0.090900 -0.014052 0.002661 0Cu 3py -0.085826 0.141149 0.235028 -0.007235 0.112417 0.002120 0Cu 1dz2 0.016737 0.035631 -0.049056 -0.160905 0.023232 -0.207529 0Cu 1dxz -0.007514 -0.089301 0.058640 0.258452 0.110002 0.058485 0Cu 1dyz 0.005110 -0.087323 -0.085471 0.092090 -0.014269 -0.467201 0Cu 1dx2y2 -0.005656 -0.085652 -0.058430 0.118383 -0.120021 -0.046998 0Cu 1dxy -0.094890 0.134619 0.245657 0.025723 0.062864 -0.182143 0Cu 2dz2 -0.030386 -0.062410 0.087818 0.296235 -0.035524 0.431337 0Cu 2dxz 0.012347 0.157406 -0.108602 -0.481880 -0.195204 -0.116102 0Cu 2dyz -0.005481 0.161347 0.158970 -0.177163 0.028663 0.979425 0Cu 2dx2y2 0.013995 0.158123 0.112859 -0.219690 0.208903 0.101775 0Cu 2dxy 0.169298 -0.248129 -0.453298 -0.047891 -0.125573 0.382706 0Cu 3dz2 0.019970 0.024886 -0.072029 -0.300330 -0.004876 -0.649111 0Cu 3dxz 0.003825 -0.100964 0.094979 0.494021 0.146343 0.146086 0Cu 3dyz -0.035178 -0.175757 -0.178030 0.166839 -0.047556 -1.520909 0Cu 3dx2y2 -0.045561 -0.149981 -0.141502 0.215966 -0.136094 -0.172895 0Cu 3dxy -0.114276 0.230975 0.440709 0.038016 0.161675 -0.597241 0Cu 4pz 0.016933 0.218976 -0.045142 -0.412410 0.084728 -0.001485 0Cu 4px -0.043233 0.130274 0.124081 -0.086579 -0.314049 0.015932 0Cu 4py 0.250814 -0.175512 -0.385864 -0.033512 -0.278084 -0.002858 0Cu 4dz2 -0.086460 -0.198409 0.045809 0.323205 0.257790 -0.121087 0Cu 4dxz 0.109950 0.077108 -0.292452 -0.275024 0.260015 -0.047124 0Cu 4dyz -0.017752 -0.066137 0.150771 0.695177 0.151761 -0.427313 0Cu 4dx2y2 0.027873 0.301636 0.298526 0.090269 -0.454044 -0.054141 0Cu 4dxy 0.255991 -0.139176 0.131322 0.311479 -0.150515 -0.161225 0Cu 1f0 -0.006787 0.003660 0.007804 -0.004887 0.003337 0.004712 0Cu 1f+1 -0.000755 -0.004878 0.000613 -0.007356 -0.001547 -0.006963 0Cu 1f-1 -0.006606 -0.004636 0.008470 0.008917 0.003935 0.007591 0Cu 1f+2 0.001001 0.010248 0.000950 -0.002953 0.002062 0.004500 0Cu 1f-2 -0.008774 0.003456 -0.000147 0.000445 0.001157 -0.013991 0Cu 1f+3 0.008051 -0.005688 0.000868 0.000950 -0.000605 0.001596 0Cu 1f-3 -0.004052 -0.003521 -0.005417 0.001392 -0.003345 0.008656 1Cu 1s 0.004317 -0.003402 -0.003830 -0.000617 -0.010998 -0.000380 1Cu 2s 0.003864 -0.003606 -0.004554 -0.000923 -0.008110 -0.000435 1Cu 3s 0.065761 -0.052729 -0.060146 -0.010001 -0.164817 -0.005944 1Cu 4s -0.098417 0.086926 0.106840 0.020228 0.219336 0.009953 1Cu 5s 0.105356 -0.306524 -0.515052 -0.133962 0.178406 -0.037606 1Cu 6s 0.137499 0.062761 0.225970 0.040769 -0.326881 0.005556 1Cu 1pz -0.003252 -0.007989 0.006184 -0.027332 -0.004730 -0.001250 1Cu 1px 0.001757 -0.003798 0.000520 -0.010907 0.003910 -0.000812 1Cu 1py -0.014193 -0.010896 -0.026777 0.001686 -0.011404 -0.000080 1Cu 2pz 0.014394 0.034125 -0.026278 0.114605 0.018982 0.005382 1Cu 2px -0.007338 0.015857 -0.003371 0.045368 -0.014408 0.003415 1Cu 2py 0.060384 0.044823 0.112276 -0.006862 0.048360 0.000351 1Cu 3pz -0.034699 -0.077104 0.059225 -0.247786 -0.031592 -0.012625 1Cu 3px 0.015451 -0.031557 0.018835 -0.093901 0.009012 -0.007284 1Cu 3py -0.136603 -0.091880 -0.241189 0.012314 -0.110458 -0.000872 1Cu 1dz2 -0.036595 -0.066694 0.006458 -0.166099 0.024941 -0.130481 1Cu 1dxz 0.028298 0.110742 -0.039711 0.266897 0.112657 0.042440 1Cu 1dyz -0.041700 -0.018376 -0.114361 0.091468 -0.012466 -0.282606 1Cu 1dx2y2 -0.012962 0.007396 -0.105189 0.122512 -0.123394 -0.027264 1Cu 1dxy 0.140540 0.103868 0.251322 0.020686 0.063808 -0.110245 1Cu 2dz2 0.066609 0.117643 -0.011818 0.304664 -0.038109 0.261298 1Cu 2dxz -0.050391 -0.198759 0.066049 -0.494772 -0.198574 -0.082258 1Cu 2dyz 0.073521 0.034580 0.209062 -0.172655 0.025224 0.568474 1Cu 2dx2y2 0.020664 -0.009112 0.197021 -0.225279 0.213271 0.056525 1Cu 2dxy -0.251411 -0.190790 -0.461990 -0.037706 -0.126976 0.222366 1Cu 3dz2 -0.064691 -0.082790 -0.003186 -0.310109 -0.006078 -0.373112 1Cu 3dxz 0.034909 0.152689 -0.023530 0.506265 0.146434 0.096497 1Cu 3dyz -0.060043 -0.050390 -0.222297 0.152540 -0.045498 -0.841372 1Cu 3dx2y2 0.005845 -0.023431 -0.213939 0.217077 -0.134615 -0.094129 1Cu 3dxy 0.181791 0.190494 0.449645 0.027472 0.166169 -0.330764 1Cu 4pz 0.015606 0.174848 -0.149835 0.402805 -0.095991 0.006571 1Cu 4px -0.058771 -0.008836 -0.177030 0.093154 0.327535 0.002263 1Cu 4py 0.329416 0.176611 0.331107 0.018189 0.270065 0.001554 1Cu 4dz2 0.136772 0.177515 -0.145916 0.313897 0.242438 -0.026969 1Cu 4dxz -0.159034 -0.269623 -0.084918 -0.259348 0.253748 -0.049483 1Cu 4dyz 0.159139 0.209297 0.019711 0.688464 0.144969 -0.149501 1Cu 4dx2y2 0.038285 0.039377 0.408043 0.086867 -0.427675 -0.011633 1Cu 4dxy -0.203112 0.224688 0.001836 0.317574 -0.128154 -0.046298 1Cu 1f0 -0.008215 -0.003379 -0.005979 0.004937 -0.002791 -0.002167 1Cu 1f+1 0.000380 -0.003055 0.003357 0.007655 0.001510 0.003552 1Cu 1f-1 -0.008212 -0.008958 0.000258 -0.007619 -0.003015 -0.004024 1Cu 1f+2 -0.000255 0.005147 -0.008331 0.002071 -0.002247 -0.001817 1Cu 1f-2 -0.007180 0.003528 -0.001221 0.000020 -0.000924 0.006750 1Cu 1f+3 0.007867 -0.004799 0.002457 -0.000798 0.000338 -0.001193 1Cu 1f-3 -0.003581 0.002131 0.006974 -0.001189 0.003539 -0.004387 2C 1s 0.010054 0.006254 -0.010917 -0.004677 0.009530 0.005717 2C 2s 0.030481 0.018957 -0.032165 -0.013325 0.028504 0.017917 2C 3s -0.326910 -0.173434 0.315563 0.129654 -0.344526 -0.289050 2C 4s 0.623914 0.188157 -0.456226 -0.198305 0.802410 0.961843 2C 5s 0.331417 -0.249985 -0.313300 -0.710891 0.131670 0.963778 2C 1pz -0.179277 -0.096780 0.179504 0.077995 -0.163365 -0.102713 2C 1px -0.034540 -0.021931 0.022511 0.000249 -0.038225 -0.023103 2C 1py -0.121596 -0.072876 0.121841 0.041803 -0.113028 -0.068718 2C 2pz 1.066307 0.572475 -0.664951 0.006737 1.239381 1.439713 2C 2px 0.192201 -0.226786 -0.929948 -1.175321 -0.106769 0.180981 2C 2py 0.126083 0.104925 -0.320163 -0.263502 0.184626 0.357141 2C 3pz 0.045669 -0.132563 -0.094963 -0.223745 -0.005558 0.083029 2C 3px 0.017068 0.001446 0.141497 0.208853 0.071022 0.008740 2C 3py 0.101257 0.046012 -0.107901 -0.100309 0.119380 0.201289 2C 1dz2 -0.106737 -0.020235 0.122578 0.051231 -0.071341 0.000503 2C 1dxz -0.118599 -0.043857 0.070570 0.044405 -0.093972 -0.040930 2C 1dyz 0.023475 -0.037733 -0.056070 -0.092788 0.001833 0.145035 2C 1dx2y2 0.013390 -0.021580 -0.098770 -0.128735 -0.028856 -0.035747 2C 1dxy 0.055403 0.053527 0.070287 0.194096 0.096204 0.095695 2C 2dz2 0.292507 0.120739 -0.265334 -0.099371 0.253786 0.212767 2C 2dxz 0.055251 0.058786 0.046714 0.050492 0.069079 -0.004849 2C 2dyz 0.519311 0.243513 -0.646671 -0.359676 0.486691 0.575012 2C 2dx2y2 -0.014251 -0.123944 -0.143702 -0.238354 -0.103672 -0.082441 2C 2dxy 0.269736 0.257903 0.118337 0.339836 0.413937 0.309484 2C 1f0 -0.134817 -0.129837 0.036147 -0.110540 -0.181051 -0.120335 2C 1f+1 -0.035153 -0.017404 0.106041 0.093539 -0.006855 0.079378 2C 1f-1 0.211047 0.179704 -0.058759 0.063342 0.222378 0.098095 2C 1f+2 -0.147684 -0.054384 0.226045 0.144216 -0.096497 -0.148206 2C 1f-2 -0.098002 -0.115277 -0.075585 -0.084549 -0.133807 -0.101585 2C 1f+3 0.100851 -0.009846 -0.304898 -0.225051 0.020748 0.080054 2C 1f-3 -0.080135 -0.076712 0.017192 -0.038403 -0.089192 -0.013084 3C 1s -0.010128 0.008716 -0.007985 0.002026 0.010717 -0.005710 3C 2s -0.030354 0.025999 -0.023980 0.005642 0.031809 -0.017827 3C 3s 0.289841 -0.260333 0.253934 -0.042529 -0.374027 0.280883 3C 4s -0.388853 0.470726 -0.405346 -0.005634 0.852910 -0.909889 3C 5s 0.207314 0.424717 -0.316852 0.628114 0.341109 -1.017615 3C 1pz 0.104844 -0.093038 0.079127 -0.009360 -0.112941 0.062228 3C 1px 0.065399 -0.050624 0.066675 -0.020515 -0.064832 0.035686 3C 1py -0.160713 0.146489 -0.137684 0.024790 0.182713 -0.104095 3C 2pz -0.236131 -0.083411 -0.389338 0.241091 0.098602 -0.296157 3C 2px -0.146799 0.654541 0.807556 -0.855122 0.593622 -0.338031 3C 2py 0.810467 -0.776835 0.917562 -0.242236 -1.163384 1.365754 3C 3pz -0.073050 0.109645 -0.019167 0.063164 0.163238 -0.190560 3C 3px -0.017619 -0.056628 -0.233919 0.238829 -0.005148 -0.085291 3C 3py -0.110768 -0.084681 0.036385 -0.081062 -0.065316 0.090601 3C 1dz2 -0.011025 0.102463 0.111360 -0.096810 0.080866 -0.004731 3C 1dxz 0.013936 -0.101201 -0.132066 0.107045 -0.080360 -0.011211 3C 1dyz -0.007498 -0.047554 0.024329 -0.019418 -0.053637 0.158942 3C 1dx2y2 -0.103513 0.097953 -0.179767 0.063877 0.106560 -0.033541 3C 1dxy -0.015457 -0.023455 -0.059253 0.064811 -0.009237 0.063582 3C 2dz2 0.119823 -0.011695 0.400999 -0.312258 -0.084751 0.095582 3C 2dxz -0.085172 -0.144985 -0.327038 0.333356 -0.065599 -0.036434 3C 2dyz 0.486286 -0.454151 0.386852 -0.012607 -0.615858 0.602092 3C 2dx2y2 0.163068 -0.240840 -0.022194 0.183086 -0.230571 0.122656 3C 2dxy 0.214604 -0.226310 0.137034 -0.015308 -0.292835 0.252491 3C 1f0 0.160828 -0.229599 -0.036006 0.174153 -0.205536 0.065299 3C 1f+1 0.099029 -0.033716 0.154579 -0.115995 -0.056244 0.024735 3C 1f-1 0.186647 -0.104281 0.231465 -0.148629 -0.162214 0.162676 3C 1f+2 0.027775 0.033661 0.083029 -0.091082 0.002024 -0.035593 3C 1f-2 0.161079 -0.214924 0.040209 0.103321 -0.203700 0.172719 3C 1f+3 -0.000920 -0.086957 -0.166477 0.176017 -0.063262 -0.000615 3C 1f-3 -0.066386 0.063612 0.009215 -0.051172 0.054596 0.060587 4C 1s 0.003866 0.001800 -0.006504 -0.004130 0.006405 0.010483 4C 2s 0.011328 0.004822 -0.018328 -0.011368 0.016081 0.016144 4C 3s -0.649179 -0.308390 0.575867 0.295581 -0.450028 -0.010366 4C 4s 2.452695 1.000680 -1.818544 -1.019771 1.272060 -0.784484 4C 5s 0.553874 0.276372 -0.439801 -1.066595 0.135708 1.195904 4C 1pz 0.043309 0.035009 -0.024925 0.008942 0.000356 -0.034122 4C 1px 0.002041 -0.017166 -0.038396 -0.056824 -0.024413 -0.028088 4C 1py 0.014776 0.031158 -0.032200 -0.011339 -0.018147 -0.031164 4C 2pz 1.663303 0.941417 -1.132176 -0.170302 1.669626 1.288256 4C 2px 0.249474 -0.191754 -1.039025 -1.297187 -0.186712 0.091496 4C 2py 1.081120 0.344422 -0.980138 -0.609629 0.872607 0.713889 4C 3pz 0.084459 -0.305853 -0.160023 -0.936874 -0.150792 0.820955 4C 3px 0.093953 0.090192 -0.074464 -0.181318 -0.015517 0.259240 4C 3py 0.138490 -0.381562 -0.000886 -0.633859 -0.147252 0.588535 4C 1dz2 -0.196427 -0.101769 0.219477 0.098895 -0.120783 -0.101993 4C 1dxz -0.194158 -0.145284 0.098050 -0.015602 -0.169268 -0.017037 4C 1dyz -0.069629 -0.050052 0.068027 0.038497 -0.052735 -0.138834 4C 1dx2y2 0.161396 0.089663 -0.161537 -0.057143 0.109586 -0.041584 4C 1dxy 0.045301 0.008614 -0.071483 -0.028232 0.017977 -0.055776 4C 2dz2 -0.089471 0.032795 0.088231 0.244952 -0.084102 -0.204942 4C 2dxz -0.234633 -0.129479 0.025321 -0.307405 -0.255676 -0.298924 4C 2dyz 0.096391 0.118757 -0.041086 -0.084699 0.002663 -0.145089 4C 2dx2y2 0.460437 0.228925 -0.183679 -0.192115 0.316872 0.271222 4C 2dxy 0.214876 -0.027111 -0.458438 -0.375460 -0.029289 0.005567 4C 1f0 -0.179341 -0.170530 -0.121847 -0.083154 -0.206402 -0.012329 4C 1f+1 -0.332302 -0.081346 0.502904 0.239593 -0.189777 -0.103564 4C 1f-1 0.005512 0.018296 0.066035 0.014716 0.029318 0.130624 4C 1f+2 0.387132 0.306203 -0.157272 0.042531 0.390365 0.141736 4C 1f-2 0.091161 0.084336 0.006115 0.085191 0.094326 0.063026 4C 1f+3 0.061972 0.047956 0.040187 0.202020 0.092404 0.055103 4C 1f-3 -0.335061 -0.156557 0.346409 0.240641 -0.249089 -0.124861 5C 1s -0.003525 0.002179 -0.006352 0.003585 0.006800 -0.010409 5C 2s -0.010110 0.007299 -0.016970 0.009417 0.017639 -0.016190 5C 3s 0.525055 -0.591997 0.448185 -0.136197 -0.548859 0.032255 5C 4s -1.715753 2.395958 -1.379513 0.412935 1.693945 0.676762 5C 5s -0.371290 0.704938 -0.157693 1.050665 0.413416 -1.167382 5C 1pz -0.039459 0.000631 -0.027560 0.015690 -0.021404 0.018126 5C 1px -0.014799 0.038307 0.039323 -0.035483 0.016310 0.025990 5C 1py 0.039479 -0.024369 0.049757 -0.018793 0.010745 -0.033346 5C 2pz -0.705637 0.707399 -0.951707 0.369479 0.862429 -0.566129 5C 2px -0.354511 0.994560 0.633204 -0.910752 0.983144 -0.712005 5C 2py 1.383642 -1.337845 1.222083 -0.275440 -1.616676 1.158616 5C 3pz 0.400839 0.282635 -0.055347 0.548387 0.028204 -0.482807 5C 3px 0.240275 0.049971 -0.014945 0.347693 -0.006198 -0.470788 5C 3py -0.279148 -0.337975 0.064781 -0.934993 -0.134916 0.845449 5C 1dz2 0.024022 -0.031426 -0.003382 0.029435 -0.022161 -0.085221 5C 1dxz 0.110116 -0.092648 0.093538 -0.016055 -0.088960 -0.007162 5C 1dyz -0.015159 0.024449 -0.011449 0.009802 0.023198 -0.148156 5C 1dx2y2 -0.261824 0.270693 -0.161221 -0.026542 0.243805 -0.076958 5C 1dxy -0.107088 0.058046 -0.151025 0.092133 0.063125 -0.047240 5C 2dz2 0.202782 -0.319403 0.046353 0.124331 -0.215901 0.098061 5C 2dxz 0.199683 -0.187611 0.296192 -0.319753 -0.192392 0.161751 5C 2dyz 0.214842 -0.152480 0.288360 -0.189877 -0.041615 -0.053272 5C 2dx2y2 -0.147598 0.385258 0.073135 -0.133083 0.369652 -0.358552 5C 2dxy -0.114935 -0.027116 -0.378126 0.067460 0.019094 -0.173680 5C 1f0 0.161315 -0.116004 0.233178 -0.034194 -0.129920 0.150286 5C 1f+1 0.226709 -0.292492 0.073633 -0.017370 -0.306396 0.130519 5C 1f-1 -0.100166 0.041009 -0.088591 -0.002688 0.063690 -0.060462 5C 1f+2 0.036470 -0.146466 -0.151865 0.156369 -0.107677 0.100048 5C 1f-2 -0.279833 0.251609 -0.222050 0.094280 0.267670 -0.060448 5C 1f+3 0.271797 -0.394011 0.014108 0.299357 -0.331673 0.078943 5C 1f-3 -0.265417 0.196618 -0.352559 0.235919 0.251673 -0.085896 6C 1s 0.003266 -0.006256 -0.002457 0.003144 0.006917 -0.010325 6C 2s 0.010022 -0.017555 -0.005800 0.008384 0.017872 -0.016033 6C 3s -0.571044 0.732806 -0.082494 -0.131035 -0.534825 0.037526 6C 4s 1.957437 -2.608029 0.630973 0.437657 1.627371 0.656108 6C 5s 0.591895 -0.526708 0.336117 1.045075 0.401815 -1.182194 6C 1pz -0.033801 0.024404 0.019749 -0.012676 0.021859 -0.027584 6C 1px -0.022626 -0.004781 -0.051466 0.037709 -0.017007 0.002002 6C 1py 0.033215 -0.055710 -0.013877 0.015328 -0.010006 0.041825 6C 2pz -0.709083 1.200442 0.183870 -0.377570 -0.842299 0.648672 6C 2px -0.562389 0.157605 -1.097288 0.910187 -0.975051 0.508480 6C 2py 1.450759 -1.841138 0.006662 0.282290 1.574915 -1.231761 6C 3pz 0.272287 0.145008 -0.227939 -0.561482 -0.030403 0.541515 6C 3px 0.166075 0.001258 -0.052790 -0.351382 -0.022673 0.217827 6C 3py -0.075030 -0.166755 0.232058 0.941189 0.134573 -0.875623 6C 1dz2 -0.030091 0.018276 -0.018275 0.027941 -0.020831 -0.096250 6C 1dxz -0.111300 0.134710 0.004479 -0.014610 -0.084981 0.006653 6C 1dyz 0.012329 -0.024024 0.015117 0.003539 0.025268 -0.132388 6C 1dx2y2 0.278312 -0.305435 0.065502 -0.033660 0.239331 -0.061333 6C 1dxy 0.098762 -0.159114 -0.062962 0.089034 0.061595 -0.066949 6C 2dz2 -0.238829 0.249796 -0.183442 0.120511 -0.209847 0.119895 6C 2dxz -0.198476 0.347024 0.087286 -0.327470 -0.185158 0.152895 6C 2dyz -0.203823 0.321288 0.097766 -0.180338 -0.036511 -0.071587 6C 2dx2y2 0.213185 -0.198282 0.305919 -0.117380 0.360316 -0.382163 6C 2dxy 0.059558 -0.278284 -0.283022 0.073293 0.015157 -0.168377 6C 1f0 0.149821 -0.262710 -0.084105 0.032668 0.127837 -0.147450 6C 1f+1 0.263910 -0.247690 0.137378 0.014852 0.298033 -0.136713 6C 1f-1 -0.098055 0.103710 0.039667 0.005309 -0.064380 0.063466 6C 1f+2 0.067790 0.028063 0.201267 -0.154067 0.100951 -0.107086 6C 1f-2 -0.294091 0.336433 -0.004198 -0.091320 -0.258299 0.055853 6C 1f+3 0.317651 -0.269205 0.249230 -0.300454 0.319422 -0.097052 6C 1f-3 -0.262733 0.408954 0.118277 -0.237534 -0.250409 0.085681 7C 1s -0.004744 -0.006159 -0.002576 -0.004778 0.006012 0.010525 7C 2s -0.014308 -0.017264 -0.006940 -0.012726 0.015235 0.016241 7C 3s 0.750807 0.609038 -0.012326 0.242735 -0.483129 -0.013382 7C 4s -2.830099 -1.912050 0.207191 -0.744930 1.448563 -0.766628 7C 5s -0.767407 -0.535453 0.076044 -1.032469 0.154264 1.188343 7C 1pz 0.043302 0.040031 -0.013053 -0.004799 0.003032 0.040825 7C 1px 0.012184 0.021144 0.037189 0.059134 0.022956 -0.000917 7C 1py 0.017487 0.044988 -0.003499 0.015296 0.019723 0.022886 7C 2pz 1.792519 1.341500 -0.380374 -0.014646 -1.776331 -1.336552 7C 2px 0.520704 0.714756 0.704636 1.271830 0.155855 0.084396 7C 2py 1.259698 0.915548 0.105765 0.497067 -0.943736 -0.668387 7C 3pz 0.310918 -0.009806 0.269402 0.941366 0.159727 -0.916697 7C 3px 0.136911 0.133562 -0.029111 0.179561 -0.007974 -0.032417 7C 3py 0.293541 -0.197141 0.248783 0.638248 0.142706 -0.553833 7C 1dz2 0.224950 0.222199 0.024529 0.088558 -0.123818 -0.094574 7C 1dxz 0.206723 0.158925 -0.087678 -0.030252 -0.179985 -0.042576 7C 1dyz 0.076252 0.082440 -0.001071 0.045096 -0.050584 -0.141979 7C 1dx2y2 -0.187158 -0.173128 0.003733 -0.042974 0.119286 -0.038619 7C 1dxy -0.058017 -0.057459 -0.025210 -0.020040 0.022442 -0.076702 7C 2dz2 0.130068 0.048926 0.041765 0.222282 -0.110705 -0.209079 7C 2dxz 0.190639 0.053956 -0.133085 -0.352244 -0.262600 -0.260428 7C 2dyz -0.105821 -0.109447 0.074497 -0.094372 0.000030 -0.138167 7C 2dx2y2 -0.487375 -0.251759 0.166502 -0.132618 0.353201 0.264037 7C 2dxy -0.335498 -0.346180 -0.243459 -0.354980 -0.002090 0.042132 7C 1f0 -0.155200 -0.007567 0.233653 0.094742 0.228731 0.008331 7C 1f+1 -0.416522 -0.415324 -0.167279 -0.202859 0.199771 0.106172 7C 1f-1 -0.015244 -0.047137 -0.055711 -0.017182 -0.026786 -0.124186 7C 1f+2 0.394592 0.290008 -0.210046 -0.078441 -0.416636 -0.130933 7C 1f-2 0.094493 0.052036 -0.083607 -0.091737 -0.113999 -0.073256 7C 1f+3 0.050231 -0.002264 -0.067382 -0.208525 -0.105387 -0.047365 7C 1f-3 -0.397567 -0.350516 -0.020300 -0.208906 0.267924 0.132959 8C 1s 0.010669 -0.011989 0.000114 0.001694 0.010513 -0.005837 8C 2s 0.031766 -0.035956 0.000293 0.004675 0.031252 -0.018192 8C 3s -0.302997 0.369579 0.004612 -0.037296 -0.370010 0.285220 8C 4s 0.427996 -0.620367 0.026968 0.014750 0.845848 -0.930311 8C 5s -0.082396 -0.436773 0.159073 0.627912 0.349907 -0.980962 8C 1pz 0.109911 -0.123689 0.005491 0.006556 0.111079 -0.062146 8C 1px 0.065959 -0.086414 -0.012648 0.019172 0.063991 -0.037010 8C 1py -0.167351 0.203833 -0.002030 -0.020642 -0.180342 0.105176 8C 2pz -0.177963 0.262313 0.345569 -0.235425 -0.093752 0.256442 8C 2px -0.323163 -0.201558 -0.983942 0.853350 -0.579594 0.498758 8C 2py 0.822044 -1.230131 -0.114378 0.238907 1.149529 -1.355661 8C 3pz -0.102157 0.078825 -0.059121 -0.064363 -0.162464 0.190351 8C 3px 0.005283 0.142765 0.194274 -0.237126 0.004147 0.078943 8C 3py -0.077793 -0.058888 0.058255 0.083367 0.068381 -0.083298 8C 1dz2 0.038843 0.021846 0.142188 -0.095592 0.077429 -0.020754 8C 1dxz -0.044167 -0.041526 -0.160715 0.109905 -0.079162 0.007952 8C 1dyz 0.002489 0.048350 -0.025064 -0.017416 -0.056492 0.159289 8C 1dx2y2 0.099199 -0.201815 -0.051431 0.060574 0.106159 -0.022683 8C 1dxy 0.010983 -0.036115 -0.058612 0.065116 -0.005100 0.063780 8C 2dz2 -0.085983 0.321831 0.255451 -0.305649 -0.091646 0.068917 8C 2dxz 0.034175 -0.175869 -0.335459 0.339541 -0.061882 -0.002386 8C 2dyz -0.507525 0.601221 -0.035539 0.002357 -0.609010 0.605325 8C 2dx2y2 -0.187494 0.141914 -0.168300 0.181107 -0.220826 0.142602 8C 2dxy -0.232431 0.258046 -0.055563 -0.011205 -0.287370 0.273033 8C 1f0 0.192771 -0.125642 0.171710 -0.175296 0.199586 -0.087727 8C 1f+1 0.085035 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0.018683 0.035129 -0.019303 34O 1dxy -0.025220 0.013922 -0.014103 0.007554 -0.027351 0.007792 34O 2dz2 0.158519 -0.098423 0.129916 -0.027321 0.155484 -0.001302 34O 2dxz 0.026277 -0.100116 -0.072825 0.008824 0.017418 -0.065480 34O 2dyz -0.024450 0.003605 -0.018707 0.011037 -0.045436 0.073955 34O 2dx2y2 -0.247052 0.239863 -0.151654 0.070500 -0.252319 0.081846 34O 2dxy 0.023876 0.026527 0.180058 -0.259912 0.039350 0.065389 34O 1f0 0.009141 -0.001455 -0.005741 0.003837 0.004384 0.005785 34O 1f+1 0.019318 -0.024367 0.009125 -0.019989 0.019914 -0.012825 34O 1f-1 -0.023201 -0.003890 -0.015460 -0.011706 -0.024895 0.009495 34O 1f+2 0.035550 -0.030081 0.009574 0.009302 0.028079 -0.010357 34O 1f-2 0.031577 -0.046477 -0.001030 0.010260 0.029327 -0.000784 34O 1f+3 0.014666 -0.014678 0.007551 0.004382 0.018112 -0.026074 34O 1f-3 0.011750 0.000099 0.012039 -0.023571 0.002955 -0.006401 35O 1s -0.015425 -0.011136 -0.002951 -0.004665 0.011247 0.007682 35O 2s -0.045746 -0.031152 -0.007974 -0.011382 0.034366 0.028706 35O 3s 0.140233 0.034825 0.024411 -0.046785 -0.145563 -0.226464 35O 4s 0.500551 0.669214 0.081987 0.649356 -0.176096 0.168730 35O 5s 1.916345 1.088050 0.484718 0.978893 -0.867182 -0.422907 35O 1pz 0.037347 0.020387 -0.080883 -0.060757 -0.101082 -0.022262 35O 1px 0.068340 0.065667 -0.023120 0.019996 -0.089113 -0.030507 35O 1py 0.051703 0.067231 0.012478 -0.053128 -0.067764 -0.021444 35O 2pz -0.069725 0.007406 0.309527 0.268114 0.325998 0.028047 35O 2px 0.705152 0.623178 0.196888 0.472912 -0.261028 -0.096597 35O 2py 0.265450 0.167192 0.049336 0.393548 -0.006177 -0.041666 35O 3pz 0.061829 0.058900 -0.123971 -0.121963 -0.152335 -0.208590 35O 3px 0.899691 0.568751 0.069949 0.592240 -0.353487 -0.240716 35O 3py 0.311824 0.361697 -0.152324 0.249790 -0.292868 -0.206603 35O 1dz2 0.021512 0.025311 -0.023709 0.012351 -0.029638 -0.012774 35O 1dxz -0.012505 -0.015407 -0.012641 -0.005703 0.003548 0.005682 35O 1dyz 0.014313 0.002613 0.000897 -0.013490 0.004276 -0.001374 35O 1dx2y2 -0.025243 -0.020120 -0.002245 0.002237 0.018920 0.013130 35O 1dxy -0.032925 -0.022900 -0.010084 0.002291 0.023485 0.018032 35O 2dz2 -0.211344 -0.176845 -0.055645 -0.106063 0.083789 0.039926 35O 2dxz -0.040916 0.027154 0.191701 0.134049 0.146584 0.093092 35O 2dyz -0.033630 -0.011868 0.105964 0.018759 0.103514 0.113204 35O 2dx2y2 0.240856 0.203822 0.032885 0.075624 -0.128631 -0.042417 35O 2dxy 0.206395 0.198170 0.012603 0.225050 -0.077814 0.052669 35O 1f0 0.003573 0.025198 0.003490 0.028511 -0.001180 -0.009697 35O 1f+1 -0.011581 -0.006687 0.012525 -0.004708 0.016979 0.023016 35O 1f-1 0.002145 0.005842 -0.001871 -0.007410 -0.004762 0.009691 35O 1f+2 -0.035384 -0.024745 -0.009061 0.002733 0.016646 0.006370 35O 1f-2 0.026257 0.021365 -0.025710 0.011035 -0.036229 0.000457 35O 1f+3 -0.017908 -0.014496 -0.000382 -0.019869 0.006198 0.011434 35O 1f-3 -0.036073 -0.036561 -0.016522 -0.018360 0.018619 0.013392 564 565 566 567 568 569 4.33247 4.34688 4.37112 4.38099 4.44415 4.44632 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.105447 -0.003696 -0.009496 -0.002061 -0.012141 -0.003477 0Cu 2s 0.114356 -0.010661 -0.004656 -0.001617 -0.012799 -0.003311 0Cu 3s 1.640692 -0.068312 -0.138564 -0.031067 -0.188513 -0.053394 0Cu 4s -2.619423 0.184104 0.160600 0.042780 0.284515 0.077805 0Cu 5s 4.938014 -1.278923 0.271391 -0.014360 -0.140757 -0.027683 0Cu 6s -0.081550 0.391490 0.112653 0.009420 -0.068919 0.007683 0Cu 1pz -0.004806 -0.002217 0.001141 0.000125 0.003620 -0.001966 0Cu 1px 0.016830 0.006314 -0.006451 -0.000259 -0.008351 -0.002421 0Cu 1py 0.005767 0.000885 -0.003150 -0.000603 0.000182 0.001368 0Cu 2pz 0.021037 0.008484 -0.005824 -0.000602 -0.015640 0.009872 0Cu 2px -0.073195 -0.024085 0.030337 0.001495 0.034740 0.011031 0Cu 2py -0.024607 -0.003381 0.014283 0.002636 -0.001068 -0.006344 0Cu 3pz -0.053811 -0.011226 0.023800 0.001916 0.036334 -0.030892 0Cu 3px 0.184407 0.031175 -0.102738 -0.007816 -0.070604 -0.029812 0Cu 3py 0.057725 0.004313 -0.042369 -0.006796 0.004836 0.018373 0Cu 1dz2 0.108994 -0.150079 0.114577 0.161744 -0.000843 0.020883 0Cu 1dxz 0.140793 -0.213742 0.183878 -0.003147 0.011646 -0.007610 0Cu 1dyz 0.033006 -0.035836 -0.010264 0.358782 0.010878 -0.057058 0Cu 1dx2y2 -0.206512 0.306021 -0.271723 0.012842 -0.005341 -0.043114 0Cu 1dxy -0.094693 0.116744 -0.115376 0.128609 0.010297 0.004631 0Cu 2dz2 -0.231173 0.292655 -0.244711 -0.350640 0.006889 -0.038306 0Cu 2dxz -0.299230 0.417427 -0.393147 0.006028 -0.014821 0.014446 0Cu 2dyz -0.069701 0.069360 0.022852 -0.782560 -0.022269 0.123608 0Cu 2dx2y2 0.438994 -0.597453 0.581569 -0.030150 -0.001208 0.086932 0Cu 2dxy 0.199092 -0.228368 0.250037 -0.280802 -0.028151 -0.003231 0Cu 3dz2 0.403924 -0.378012 0.415735 0.562661 -0.029281 0.030821 0Cu 3dxz 0.524294 -0.536722 0.662693 -0.001663 -0.025461 -0.001495 0Cu 3dyz 0.119552 -0.091175 -0.029469 1.265503 0.025921 -0.168954 0Cu 3dx2y2 -0.769560 0.767330 -0.980796 0.045467 0.054892 -0.102510 0Cu 3dxy -0.340999 0.298480 -0.430342 0.451002 0.066673 -0.038905 0Cu 4pz 0.167242 -0.012847 -0.106957 -0.012670 -0.026555 -0.051284 0Cu 4px -0.640151 0.035169 0.483907 0.042570 0.027573 0.008418 0Cu 4py -0.168581 -0.006752 0.183593 0.021824 -0.032176 -0.015683 0Cu 4dz2 0.380381 -0.184217 0.239520 0.271675 0.117963 -0.192540 0Cu 4dxz 0.562707 -0.252542 0.311966 0.013454 0.061650 0.228471 0Cu 4dyz 0.085751 -0.040046 -0.002249 0.667176 0.079427 -0.295455 0Cu 4dx2y2 -0.917836 0.385596 -0.448382 0.044916 -0.179780 -0.009900 0Cu 4dxy -0.402490 0.165681 -0.163718 0.253534 -0.064015 -0.168334 0Cu 1f0 -0.001490 0.003154 -0.022501 -0.007322 0.000098 0.001873 0Cu 1f+1 0.001178 -0.002319 0.017105 0.008773 -0.000121 0.003223 0Cu 1f-1 0.000450 0.000243 0.000907 -0.006735 0.001952 0.002627 0Cu 1f+2 0.001342 -0.003779 0.028541 -0.002039 -0.001217 0.004574 0Cu 1f-2 0.000633 -0.001270 0.008185 0.015180 -0.001541 0.011673 0Cu 1f+3 0.002572 -0.003682 0.031879 0.002730 0.001713 -0.003022 0Cu 1f-3 0.000336 -0.002757 0.024024 -0.005518 -0.000600 -0.000738 1Cu 1s -0.040267 -0.094876 -0.015874 -0.001486 -0.011633 -0.000595 1Cu 2s -0.038982 -0.101813 -0.023995 -0.002428 -0.012357 -0.001031 1Cu 3s -0.618868 -1.474552 -0.258178 -0.024466 -0.180783 -0.009920 1Cu 4s 0.937261 2.347681 0.488966 0.048509 0.273693 0.018563 1Cu 5s -1.122009 -4.498212 -1.769281 -0.202552 -0.147094 -0.036485 1Cu 6s -0.311540 0.224135 0.056567 0.017383 -0.082206 -0.028960 1Cu 1pz -0.003566 -0.003478 0.000889 0.000319 -0.002355 -0.002782 1Cu 1px 0.011093 0.013672 -0.005054 -0.000173 0.007683 0.000220 1Cu 1py 0.002547 0.005536 -0.002062 -0.000604 -0.000067 0.001317 1Cu 2pz 0.014344 0.015997 -0.004145 -0.001303 0.009649 0.013326 1Cu 2px -0.044683 -0.061561 0.022673 0.000919 -0.031954 -0.000003 1Cu 2py -0.010315 -0.024050 0.009401 0.002616 0.000356 -0.006054 1Cu 3pz -0.025532 -0.048156 0.014510 0.002500 -0.018777 -0.038456 1Cu 3px 0.080469 0.175769 -0.069069 -0.004423 0.063975 -0.007096 1Cu 3py 0.018998 0.060804 -0.028546 -0.006449 -0.002302 0.016863 1Cu 1dz2 0.053624 -0.096329 -0.171604 -0.243127 -0.002057 -0.015278 1Cu 1dxz 0.086366 -0.127223 -0.277427 0.007236 -0.007955 0.003501 1Cu 1dyz 0.008056 -0.028513 0.013677 -0.531909 -0.016613 0.071976 1Cu 1dx2y2 -0.119252 0.184070 0.405479 -0.017598 0.000577 0.045271 1Cu 1dxy -0.039061 0.085970 0.178898 -0.188025 0.007201 0.004858 1Cu 2dz2 -0.090433 0.192810 0.355837 0.508646 0.011936 0.028876 1Cu 2dxz -0.149752 0.254708 0.575027 -0.013102 0.024468 -0.003242 1Cu 2dyz -0.011385 0.056804 -0.028969 1.116811 0.037074 -0.152430 1Cu 2dx2y2 0.205035 -0.368456 -0.841606 0.039451 -0.014399 -0.094733 1Cu 2dxy 0.065500 -0.171032 -0.373439 0.395538 -0.020096 -0.017997 1Cu 3dz2 0.044653 -0.293984 -0.565174 -0.790439 -0.052649 -0.025505 1Cu 3dxz 0.095332 -0.385284 -0.905648 0.006655 -0.069992 -0.026571 1Cu 3dyz -0.005685 -0.086324 0.039518 -1.754737 -0.060138 0.209192 1Cu 3dx2y2 -0.120930 0.557553 1.329336 -0.064561 0.083772 0.132256 1Cu 3dxy -0.030388 0.255068 0.597954 -0.621412 0.050262 0.077001 1Cu 4pz 0.033765 0.175690 -0.054329 -0.019301 0.024329 -0.040972 1Cu 4px -0.149278 -0.707307 0.288142 0.013528 0.011174 0.002195 1Cu 4py -0.042005 -0.203270 0.130971 0.017198 0.052516 -0.004394 1Cu 4dz2 -0.075727 -0.278666 -0.364038 -0.272308 0.030527 0.212800 1Cu 4dxz -0.122601 -0.447081 -0.499065 -0.061459 0.134312 -0.198097 1Cu 4dyz -0.005583 -0.045320 -0.018095 -0.649272 -0.075187 0.299769 1Cu 4dx2y2 0.204742 0.741173 0.752208 0.000934 -0.189131 -0.042478 1Cu 4dxy 0.084948 0.345996 0.302138 -0.225902 -0.081319 0.142470 1Cu 1f0 -0.003356 0.006087 -0.020934 -0.009071 -0.001716 0.001375 1Cu 1f+1 0.002755 -0.004910 0.015811 0.010965 0.000277 0.002846 1Cu 1f-1 0.000567 0.000232 0.001363 -0.009365 -0.000330 0.002235 1Cu 1f+2 0.003820 -0.007513 0.027209 -0.004073 0.000055 0.004892 1Cu 1f-2 0.001710 -0.003031 0.006893 0.020266 -0.001152 0.010629 1Cu 1f+3 0.005448 -0.008103 0.030152 0.001746 0.001514 -0.002897 1Cu 1f-3 0.003039 -0.006970 0.022838 -0.009083 0.002523 0.000115 2C 1s -0.001524 0.002165 -0.000911 0.000535 0.000178 0.001018 2C 2s -0.006691 0.010049 -0.000658 0.002101 0.003316 0.003160 2C 3s 0.225864 -0.355614 -0.077106 -0.063933 -0.095187 -0.017554 2C 4s -0.971425 1.512107 0.415982 0.271383 0.364575 -0.004699 2C 5s 0.149366 -0.012843 -0.278431 0.190601 0.092918 0.308652 2C 1pz 0.057433 -0.086423 -0.010498 -0.017488 -0.032429 -0.008539 2C 1px 0.004666 -0.022448 -0.011871 -0.007332 -0.008142 -0.001973 2C 1py 0.030193 -0.054737 -0.007427 -0.012462 -0.015388 -0.009084 2C 2pz -0.777328 1.537929 -0.064056 0.206055 -0.411622 -0.644388 2C 2px -0.491733 -0.095927 0.757884 0.658742 -0.317250 0.246716 2C 2py -0.630233 0.749782 0.394127 0.203150 0.847149 0.740386 2C 3pz 0.056020 -0.055431 -0.005983 0.012772 0.178056 0.195897 2C 3px 0.022279 -0.007425 -0.142197 -0.044813 0.071714 -0.016788 2C 3py -0.004325 0.028538 -0.054111 0.036574 -0.069662 -0.079136 2C 1dz2 -0.086794 0.053793 0.021451 0.017303 0.083868 0.098341 2C 1dxz 0.038230 0.076943 0.011174 -0.038391 0.126736 0.057262 2C 1dyz -0.088662 0.090568 0.037976 0.090816 -0.171526 -0.097431 2C 1dx2y2 -0.004709 -0.073444 0.053804 0.042380 -0.024968 0.021182 2C 1dxy 0.096122 0.117555 -0.120552 -0.077788 -0.106069 -0.203409 2C 2dz2 -0.228241 0.316621 0.077080 0.030866 0.358742 0.235891 2C 2dxz -0.049736 0.129549 0.048772 -0.026773 0.455651 0.271265 2C 2dyz -0.415248 0.481450 0.164424 0.258498 -0.361554 -0.212658 2C 2dx2y2 -0.025262 -0.219895 0.125064 0.113421 -0.180197 0.008031 2C 2dxy 0.120859 0.335931 -0.298471 -0.141353 -0.296179 -0.518558 2C 1f0 -0.100128 -0.113449 0.147251 0.069370 0.145480 0.231167 2C 1f+1 0.061691 0.111180 -0.096968 -0.038168 -0.134255 -0.229730 2C 1f-1 -0.043886 0.151521 -0.013323 -0.026577 0.151248 0.057717 2C 1f+2 0.100749 -0.035877 -0.044840 -0.097408 0.248320 0.123091 2C 1f-2 0.015417 -0.019911 0.044439 -0.019173 0.158492 0.075620 2C 1f+3 -0.086525 0.045456 0.083987 0.085082 0.016510 0.070091 2C 1f-3 0.013742 -0.063022 0.030056 0.047088 -0.221490 -0.138621 3C 1s -0.001324 0.002159 0.001707 -0.001004 0.000286 -0.001951 3C 2s -0.006765 0.009696 0.005245 -0.002927 0.003919 -0.001470 3C 3s 0.245790 -0.333846 -0.116302 0.048166 -0.111446 0.032915 3C 4s -1.018379 1.437061 0.451193 -0.191903 0.420751 -0.141047 3C 5s 0.002525 -0.130123 0.153550 -0.119619 0.078033 -0.314667 3C 1pz 0.037524 -0.040966 -0.015554 0.008461 -0.015072 0.004057 3C 1px 0.014175 -0.031986 -0.019762 0.007014 -0.012104 0.001197 3C 1py -0.065061 0.079602 0.031041 -0.015008 0.034763 -0.008088 3C 2pz -0.353471 0.934256 -0.144868 0.086391 1.001563 1.347758 3C 2px -0.604988 0.076190 1.020617 -0.453807 0.187102 -0.394763 3C 2py 0.833027 -1.368892 -0.470332 0.245414 0.566058 1.549517 3C 3pz -0.022408 -0.015548 0.085342 -0.033035 -0.098463 -0.268203 3C 3px -0.013263 0.034001 -0.124205 -0.003680 0.007085 0.059039 3C 3py -0.027422 0.071248 -0.015516 -0.002033 -0.209673 -0.221091 3C 1dz2 -0.054220 -0.084046 0.092516 -0.052463 -0.039824 -0.115956 3C 1dxz 0.053420 0.124196 -0.104918 0.059061 0.060967 0.155280 3C 1dyz 0.089226 -0.060338 -0.080537 0.049555 0.239188 0.422190 3C 1dx2y2 0.095972 -0.033928 -0.059823 0.027947 -0.160690 -0.164532 3C 1dxy -0.007963 -0.089386 -0.048548 0.007604 0.032396 0.058160 3C 2dz2 -0.059913 -0.274608 0.199533 -0.088986 -0.079975 -0.197471 3C 2dxz 0.071514 0.339846 -0.257143 0.118740 0.249599 0.521709 3C 2dyz 0.352186 -0.429989 -0.277782 0.141737 0.553596 1.134882 3C 2dx2y2 0.252151 -0.211106 -0.173262 0.065126 -0.632472 -0.718550 3C 2dxy 0.195430 -0.256027 -0.183919 0.092077 0.018192 0.183721 3C 1f0 0.114756 -0.028500 -0.132886 0.053248 -0.194872 -0.184601 3C 1f+1 -0.004269 -0.126232 0.072885 -0.039412 -0.265168 -0.409766 3C 1f-1 0.031950 -0.073940 -0.020864 0.017821 0.241074 0.393565 3C 1f+2 0.052571 -0.015769 0.021083 -0.015919 -0.179379 -0.233690 3C 1f-2 0.087001 -0.063828 -0.093278 0.051104 0.219679 0.379332 3C 1f+3 0.088988 0.158770 -0.162461 0.072403 0.038411 0.180096 3C 1f-3 0.069390 0.006926 -0.079257 0.034726 0.133502 0.272584 4C 1s -0.000951 0.002567 -0.001956 0.002049 -0.005225 -0.001563 4C 2s 0.003615 -0.003547 -0.006049 0.001764 -0.010017 -0.000819 4C 3s -0.440451 0.718221 0.132368 0.112571 -0.309673 -0.302854 4C 4s 2.286820 -3.798680 -0.552108 -0.671669 1.586139 1.586673 4C 5s -0.084740 0.014275 0.031086 0.111811 -0.247702 0.136819 4C 1pz 0.040800 -0.000167 0.029006 -0.027612 0.007321 -0.008022 4C 1px -0.099843 -0.046395 -0.081353 0.059383 -0.003377 -0.009968 4C 1py -0.016705 -0.014471 -0.016260 0.008719 0.007529 0.010778 4C 2pz -0.087755 1.164988 0.092488 0.399184 0.590863 0.052067 4C 2px -1.485628 -1.030900 0.361477 -0.456966 -0.245583 0.713312 4C 2py -0.596201 0.215915 0.213749 0.023528 0.407898 0.344316 4C 3pz 0.424503 -0.321989 -0.189326 0.261077 0.126898 0.455238 4C 3px -0.315996 -0.179420 -0.333239 -0.561447 -0.043723 0.270002 4C 3py 0.157099 -0.295861 -0.234221 -0.067503 0.162435 0.351803 4C 1dz2 0.132641 -0.011281 0.074963 0.017229 0.034886 0.032752 4C 1dxz -0.175601 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-0.010238 -0.078297 -0.092239 5C 1s -0.001710 0.001600 0.002625 -0.001854 -0.005165 -0.012489 5C 2s 0.001714 -0.005345 0.002441 -0.002440 -0.009490 -0.021568 5C 3s -0.419485 0.683872 0.269876 -0.029066 -0.349452 -0.858600 5C 4s 2.267093 -3.553261 -1.541420 0.288496 1.792546 4.731765 5C 5s -0.059579 0.183677 -0.031484 -0.131218 -0.224527 0.053908 5C 1pz 0.031235 0.011942 0.015122 0.030248 0.009689 0.016520 5C 1px -0.098051 -0.047940 -0.071534 -0.072785 0.000526 0.011091 5C 1py -0.026279 0.004029 -0.001553 -0.028763 -0.001600 -0.038667 5C 2pz 0.157354 0.780184 0.035846 -0.299039 0.468314 0.718588 5C 2px -1.511720 -0.894545 0.291576 0.511325 0.258491 -0.210793 5C 2py 0.275057 -1.001299 -0.206839 0.350654 -0.536419 -0.530509 5C 3pz 0.264424 -0.178250 0.101919 -0.199495 0.170076 0.369182 5C 3px -0.286847 -0.306963 -0.407252 0.476501 0.106048 -0.098739 5C 3py -0.292048 0.336748 -0.063284 0.179769 -0.159102 -0.180298 5C 1dz2 0.012650 0.077014 0.106894 -0.048452 -0.110668 -0.253888 5C 1dxz 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-0.050547 -0.020114 0.197283 0.256365 6C 1s -0.000781 0.002947 -0.000542 -0.002066 -0.008338 0.010829 6C 2s 0.004085 -0.002454 -0.003419 -0.002401 -0.015379 0.018234 6C 3s -0.438283 0.699992 0.148013 -0.068219 -0.518108 0.732401 6C 4s 2.277591 -3.745775 -0.685823 0.446038 2.750817 -4.109729 6C 5s -0.104681 0.105507 0.117937 -0.069417 -0.245022 -0.120290 6C 1pz 0.032176 0.016565 0.021289 0.018798 -0.010434 0.015786 6C 1px -0.102351 -0.036850 -0.065491 -0.080015 -0.007354 0.011510 6C 1py -0.015744 -0.024523 -0.018031 -0.008837 0.014806 -0.040899 6C 2pz 0.699440 -0.056476 -0.216843 -0.130084 -0.639603 0.516325 6C 2px -1.198493 -1.361538 0.138085 0.703391 -0.095085 -0.377787 6C 2py -0.764924 0.589023 0.287424 -0.027749 0.622910 -0.290669 6C 3pz -0.038452 0.245548 0.187354 -0.069137 -0.206363 0.277447 6C 3px -0.489330 -0.020492 -0.350686 0.565159 -0.012651 -0.139681 6C 3py 0.180278 -0.330092 -0.193613 -0.037812 0.081982 -0.094672 6C 1dz2 -0.087489 0.048287 -0.061321 0.001013 -0.171799 0.205337 6C 1dxz 0.079903 0.041067 0.079677 -0.040219 -0.099575 0.111045 6C 1dyz 0.003451 0.156424 0.095872 -0.057076 0.015560 0.027370 6C 1dx2y2 0.093715 0.068589 0.092834 -0.041859 0.052935 -0.040334 6C 1dxy -0.190840 -0.028776 -0.128438 0.037039 0.027010 -0.027193 6C 2dz2 -0.251480 0.081269 0.187701 -0.032579 -0.335250 0.305938 6C 2dxz 0.209957 0.160811 -0.255212 0.019368 -0.425414 0.423277 6C 2dyz -0.139785 0.604031 -0.055449 -0.049474 -0.304150 0.554856 6C 2dx2y2 0.103056 0.325290 -0.130749 -0.056291 0.292351 -0.215770 6C 2dxy -0.415410 -0.081529 0.348904 0.011518 0.133707 -0.121204 6C 1f0 -0.068211 0.043958 0.051642 -0.010409 0.041578 -0.012266 6C 1f+1 0.046306 0.032731 -0.024383 -0.011981 0.093174 -0.085396 6C 1f-1 -0.057792 -0.063626 0.030174 0.003974 0.201916 -0.201412 6C 1f+2 -0.107102 0.083604 -0.011969 -0.040459 -0.001054 0.022365 6C 1f-2 0.061822 0.154753 -0.033074 0.000573 -0.135156 0.178254 6C 1f+3 0.033526 -0.064243 -0.078667 0.015880 0.250260 -0.263112 6C 1f-3 -0.097940 0.006636 -0.015863 -0.028233 -0.233383 0.180198 7C 1s -0.001129 0.001526 0.002742 0.002514 -0.007996 -0.000917 7C 2s 0.003118 -0.005669 0.003083 0.002972 -0.014266 -0.003485 7C 3s -0.428561 0.705530 0.264605 0.105002 -0.558790 0.163823 7C 4s 2.268104 -3.650129 -1.488545 -0.708834 2.945895 -0.829912 7C 5s -0.001220 0.095238 -0.077272 0.108712 -0.188787 -0.223600 7C 1pz 0.029384 0.027536 0.040030 -0.002823 -0.011040 -0.014968 7C 1px -0.101021 -0.041924 -0.079373 0.065973 0.001411 -0.009822 7C 1py -0.020670 -0.002862 -0.010951 0.024534 -0.013946 0.005038 7C 2pz 0.951549 -0.421560 -0.299907 -0.144860 -0.639904 -0.089456 7C 2px -1.285900 -1.284831 0.295099 -0.466529 -0.071050 0.775152 7C 2py 0.014312 -0.703705 -0.010574 -0.236197 -0.631984 0.237926 7C 3pz -0.109584 0.550289 0.045734 0.098814 -0.271307 0.436734 7C 3px -0.389031 -0.058974 -0.301998 -0.586894 -0.070519 0.275787 7C 3py -0.235826 0.335405 -0.063408 -0.169040 -0.333063 0.307377 7C 1dz2 -0.058450 -0.096365 -0.098752 -0.058282 0.055681 -0.019897 7C 1dxz 0.179803 0.088309 0.131720 0.081120 -0.042454 -0.016008 7C 1dyz 0.077785 -0.101570 -0.047444 -0.030990 -0.040243 0.013701 7C 1dx2y2 0.027653 -0.020644 -0.037529 -0.031998 0.188511 -0.024612 7C 1dxy 0.153969 -0.000900 0.082434 0.051436 0.038548 0.020652 7C 2dz2 -0.014921 -0.443104 0.108046 -0.053648 -0.036719 0.114748 7C 2dxz 0.314881 0.299062 -0.258932 -0.122131 -0.284918 -0.192680 7C 2dyz 0.255470 -0.511477 -0.123026 -0.081069 0.133305 -0.016276 7C 2dx2y2 0.024194 -0.044616 -0.065888 0.050624 0.536976 -0.094508 7C 2dxy 0.365690 0.122304 -0.379319 -0.140649 0.365823 -0.339008 7C 1f0 0.070962 -0.024742 0.001792 -0.020594 0.287672 -0.095784 7C 1f+1 -0.031831 -0.067917 -0.071011 -0.001876 0.277749 -0.014895 7C 1f-1 0.134757 -0.081621 -0.076364 -0.062435 0.078566 -0.051920 7C 1f+2 0.006319 0.111778 -0.038261 -0.026720 -0.083525 0.000333 7C 1f-2 -0.077268 -0.140306 -0.018784 0.018232 0.004356 0.108153 7C 1f+3 0.000683 0.007370 -0.041297 -0.000309 -0.092644 0.048672 7C 1f-3 0.057622 0.033273 -0.055126 0.000808 0.135752 -0.061105 8C 1s -0.001706 0.002417 -0.000160 -0.000517 -0.000492 0.002249 8C 2s -0.006903 0.010730 0.000873 -0.001415 0.002644 0.003538 8C 3s 0.207798 -0.364408 -0.083512 0.032112 -0.091693 -0.087128 8C 4s -0.878978 1.528759 0.413299 -0.140434 0.355848 0.348507 8C 5s 0.099953 0.020768 -0.083949 -0.281730 -0.084589 0.383835 8C 1pz -0.024127 0.050830 0.011281 -0.008120 0.011552 0.011627 8C 1px -0.026597 0.029104 -0.002223 -0.002283 0.009564 0.006596 8C 1py 0.049757 -0.092668 -0.018336 0.011412 -0.029622 -0.025146 8C 2pz 0.609629 -0.590040 -0.575805 0.128971 -1.246870 0.866853 8C 2px 0.015513 -0.904822 0.714634 -0.304279 0.041093 -0.446424 8C 2py -0.893092 1.344514 0.398239 -0.371633 -0.867399 1.363939 8C 3pz -0.002624 -0.040568 0.066047 0.044614 0.164259 -0.222405 8C 3px -0.001036 0.017333 -0.131513 0.028531 -0.037782 0.046503 8C 3py 0.048927 -0.038799 -0.039056 -0.017015 0.222746 -0.131581 8C 1dz2 0.074997 0.046815 -0.099569 0.048377 -0.071761 0.084914 8C 1dxz -0.107994 -0.038143 0.130869 -0.060129 0.102551 -0.113679 8C 1dyz 0.023869 -0.125308 0.012035 0.043256 0.322592 -0.324405 8C 1dx2y2 -0.003291 -0.117481 0.015136 -0.043566 -0.172453 0.098684 8C 1dxy 0.088404 -0.041478 0.004521 0.024714 0.037880 -0.046454 8C 2dz2 0.215701 0.022195 -0.264616 0.109860 -0.144313 0.126148 8C 2dxz -0.272345 -0.033848 0.344699 -0.118861 0.378570 -0.377746 8C 2dyz 0.267920 -0.542339 -0.035717 0.140088 0.785970 -0.918143 8C 2dx2y2 0.112802 -0.351836 0.012026 -0.069179 -0.724687 0.453078 8C 2dxy 0.173097 -0.319527 0.004896 0.014725 0.049827 -0.170003 8C 1f0 -0.010107 0.156566 -0.081096 0.055826 0.209975 -0.110516 8C 1f+1 -0.093995 0.014387 0.114219 -0.022298 0.342595 -0.283604 8C 1f-1 -0.053964 0.058792 0.030967 -0.065024 -0.317952 0.299655 8C 1f+2 0.008464 0.040683 0.026350 0.023386 0.215391 -0.164006 8C 1f-2 -0.034438 0.123498 -0.029915 -0.030315 -0.284980 0.280778 8C 1f+3 0.142268 0.078333 -0.176704 0.068826 -0.098810 0.141053 8C 1f-3 0.022691 0.088295 -0.052246 -0.010509 -0.197446 0.214775 9C 1s -0.000979 0.001778 0.002002 0.001460 0.000089 -0.001289 9C 2s -0.005859 0.009067 0.005387 0.004005 0.003666 -0.002894 9C 3s 0.234480 -0.347744 -0.095682 -0.068893 -0.081587 0.002237 9C 4s -0.992200 1.518262 0.350970 0.284306 0.291553 0.062328 9C 5s -0.006140 -0.243054 0.226738 0.194064 0.132807 -0.339220 9C 1pz -0.056194 0.082972 0.029874 0.021084 0.031123 -0.003591 9C 1px -0.020713 0.016040 -0.002510 0.001377 0.006381 -0.000741 9C 1py -0.038590 0.047069 0.017250 0.013701 0.015306 -0.006426 9C 2pz 0.944999 -1.188511 -0.783492 -0.650612 0.899905 -0.420324 9C 2px -0.086000 -0.717300 0.578726 0.456554 0.368009 0.352417 9C 2py 0.445062 -0.970728 -0.058852 0.003977 -1.270529 0.524009 9C 3pz -0.016339 0.074245 0.026224 0.007358 -0.273263 0.141031 9C 3px -0.033703 0.076453 -0.122872 -0.031944 -0.085250 -0.032301 9C 3py 0.022090 0.013425 -0.054888 -0.046209 0.141662 -0.048977 9C 1dz2 -0.007379 0.106063 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0.087591 -0.118566 -0.274745 30O 1f0 0.027056 0.013906 -0.005451 -0.025866 -0.041348 -0.045500 30O 1f+1 -0.008211 -0.008668 -0.018831 -0.023703 0.001479 0.004140 30O 1f-1 -0.001989 0.018681 -0.003986 -0.007778 0.005845 0.003777 30O 1f+2 -0.017567 0.017843 -0.022874 -0.026991 -0.008000 -0.011713 30O 1f-2 -0.002860 0.005527 -0.041865 0.008997 -0.018695 -0.020511 30O 1f+3 -0.028203 -0.012746 0.001661 -0.025255 -0.014725 -0.030757 30O 1f-3 -0.037692 0.007921 0.022937 0.002752 -0.013656 -0.042039 31O 1s 0.002940 0.006643 -0.000391 0.007936 -0.002130 0.004692 31O 2s 0.016379 0.028928 -0.001819 0.027919 -0.012642 0.021360 31O 3s -0.261472 -0.361505 0.035258 -0.231594 0.271670 -0.350925 31O 4s 1.170234 0.869905 -0.226630 0.305885 -1.124898 1.239559 31O 5s -1.595101 1.711622 -0.316364 -0.260859 -0.621758 1.146441 31O 1pz -0.104356 -0.040962 -0.046102 0.064156 0.030554 -0.055627 31O 1px 0.015690 0.085468 0.020127 0.035305 -0.036025 0.062413 31O 1py 0.152328 0.060134 0.031082 -0.091936 -0.039266 0.081204 31O 2pz 0.322852 0.287604 0.092435 -0.249812 -0.353545 0.455955 31O 2px -0.269546 -0.536590 0.053558 -0.059684 0.526526 -0.640405 31O 2py -0.424799 -0.362055 -0.033660 0.342587 0.410107 -0.582687 31O 3pz 0.559751 0.089496 0.223830 -0.367033 -0.101153 0.223803 31O 3px 0.242326 -0.499909 0.063409 0.294084 0.271818 -0.573318 31O 3py -0.814121 0.008573 -0.417669 0.439152 0.233162 -0.306315 31O 1dz2 0.013985 0.006710 -0.003406 -0.001277 -0.001006 -0.001944 31O 1dxz -0.011457 0.004580 0.007603 -0.010363 -0.017514 0.016689 31O 1dyz 0.028306 0.000901 -0.001688 -0.011416 -0.008615 -0.006756 31O 1dx2y2 0.002241 -0.011440 0.007420 0.002315 0.000628 -0.007432 31O 1dxy 0.028128 0.000578 -0.014696 0.012540 0.008908 -0.013563 31O 2dz2 -0.018626 -0.060140 0.002186 -0.018554 0.060286 -0.091345 31O 2dxz -0.163598 -0.114938 -0.060696 0.074062 0.134827 -0.171889 31O 2dyz 0.080419 -0.158577 0.043036 -0.071984 0.068339 -0.104180 31O 2dx2y2 0.156196 0.005571 0.090971 -0.062143 -0.110835 0.125560 31O 2dxy 0.204768 0.142659 0.031855 -0.095985 -0.186992 0.232121 31O 1f0 0.020926 0.022348 -0.004392 -0.018146 0.045136 -0.028809 31O 1f+1 -0.015471 0.002609 -0.015406 -0.024363 -0.003658 0.003373 31O 1f-1 0.014065 -0.006556 -0.011288 -0.004675 -0.004594 0.000538 31O 1f+2 0.002444 -0.013151 -0.031566 -0.021043 0.006810 -0.009541 31O 1f-2 -0.005475 0.008860 -0.042074 0.012662 0.021272 -0.015218 31O 1f+3 -0.022174 -0.019420 -0.000304 -0.019855 0.023691 -0.022835 31O 1f-3 -0.003887 -0.044427 0.007062 0.012716 0.024209 -0.036292 32O 1s 0.004725 -0.001884 -0.002653 0.000218 0.000161 0.000171 32O 2s 0.015657 -0.006554 -0.004748 0.001348 0.000902 0.000868 32O 3s -0.130398 0.033329 -0.065154 -0.025720 -0.015868 -0.013758 32O 4s 0.212338 0.009864 0.499416 0.097523 0.046266 0.055227 32O 5s -0.034574 0.024757 -0.690093 -0.133559 0.068147 -0.102029 32O 1pz 0.017577 -0.021721 -0.060716 -0.112661 -0.004384 -0.004645 32O 1px -0.066243 0.048399 0.214285 -0.011615 0.005784 0.015702 32O 1py -0.006986 0.008954 -0.003831 -0.000102 -0.007208 -0.001493 32O 2pz -0.022719 0.091658 0.138446 0.481579 0.012611 0.001067 32O 2px 0.142466 -0.177174 -0.557190 0.101472 -0.014828 -0.038324 32O 2py 0.025612 0.023213 0.122573 0.008914 0.027664 0.011464 32O 3pz 0.018884 0.034674 0.088114 -0.057284 -0.020217 0.005292 32O 3px -0.034768 0.002902 -0.167166 -0.047688 -0.009063 0.003024 32O 3py 0.012467 0.180547 0.036955 -0.013828 -0.024475 -0.044375 32O 1dz2 -0.003754 -0.005318 0.006829 0.007724 0.001978 -0.002066 32O 1dxz -0.005915 -0.004938 0.023796 0.010330 0.002186 0.004303 32O 1dyz -0.001198 0.000037 0.006048 0.025542 -0.000273 0.002407 32O 1dx2y2 0.009390 0.009515 -0.045769 0.001469 -0.007420 -0.000860 32O 1dxy 0.005470 0.003230 -0.022034 0.009099 -0.000358 -0.007827 32O 2dz2 -0.002949 0.040855 0.095616 0.121415 0.011012 0.000813 32O 2dxz -0.017877 0.035834 0.138153 -0.097783 0.009092 0.014505 32O 2dyz 0.005068 0.025200 0.025149 0.206377 0.003101 -0.001559 32O 2dx2y2 0.019933 -0.037403 -0.121004 -0.054884 -0.011987 -0.002517 32O 2dxy 0.017243 -0.035456 -0.146738 0.062782 -0.008741 -0.013255 32O 1f0 -0.004365 0.009972 0.011712 -0.003608 -0.000532 -0.001131 32O 1f+1 -0.001477 -0.010016 -0.002000 -0.029154 -0.000758 0.006753 32O 1f-1 0.003946 -0.013188 -0.050864 -0.043184 -0.004671 -0.001799 32O 1f+2 0.013063 -0.014469 -0.055545 0.006926 -0.000873 -0.007675 32O 1f-2 0.005982 -0.005095 -0.041282 0.038181 -0.000423 -0.009557 32O 1f+3 0.022414 -0.009616 -0.089198 -0.013501 -0.006583 -0.006090 32O 1f-3 0.000486 0.003199 0.010868 -0.015709 0.003600 -0.005811 33O 1s 0.002480 0.005507 0.003479 -0.007607 0.000286 -0.006098 33O 2s 0.014876 0.024957 0.012878 -0.027556 -0.004839 -0.021827 33O 3s -0.251785 -0.330222 -0.119940 0.252031 0.208298 0.210060 33O 4s 1.154278 0.825532 0.143221 -0.476768 -0.967974 -0.567928 33O 5s -1.528064 1.817515 -0.305804 0.186881 -0.708978 0.507945 33O 1pz -0.154586 -0.064503 -0.043043 -0.102045 0.028830 0.038016 33O 1px 0.049100 0.077606 0.060115 -0.000620 -0.027770 -0.034839 33O 1py -0.079091 0.006871 -0.017336 -0.076878 0.026431 -0.000710 33O 2pz 0.469923 0.428624 0.096011 0.329204 -0.465474 -0.104504 33O 2px -0.361482 -0.558430 -0.119531 0.019688 0.516702 0.169644 33O 2py 0.145844 -0.018425 0.065238 0.260969 -0.136072 0.034022 33O 3pz 0.837676 0.026065 0.417306 0.538312 -0.185879 -0.184213 33O 3px 0.097842 -0.511074 -0.003716 -0.352350 0.254845 -0.104255 33O 3py 0.527629 -0.187523 0.232031 0.179604 0.063221 -0.049587 33O 1dz2 -0.007521 0.007137 -0.004985 -0.002762 0.007533 -0.000248 33O 1dxz -0.011483 0.002268 0.009380 0.018012 -0.024807 0.017296 33O 1dyz -0.033684 0.000026 0.007800 0.000657 0.010720 -0.000996 33O 1dx2y2 -0.002138 -0.011389 0.003187 -0.005850 0.003930 0.017602 33O 1dxy -0.019222 -0.008662 0.012799 0.006240 -0.011424 0.007346 33O 2dz2 -0.100042 0.065873 -0.052650 -0.071010 -0.011837 0.023598 33O 2dxz -0.196332 -0.205066 -0.068305 -0.066070 0.220886 0.045278 33O 2dyz -0.163286 0.059257 -0.024198 -0.102608 -0.015040 0.046401 33O 2dx2y2 0.164477 0.109954 0.086239 0.062768 -0.124728 -0.027709 33O 2dxy -0.028496 -0.000463 0.010443 -0.038271 0.029947 -0.027556 33O 1f0 0.012103 0.031826 -0.004314 -0.002445 -0.011108 -0.001962 33O 1f+1 -0.002097 -0.008785 -0.010543 0.030468 0.019981 0.001434 33O 1f-1 -0.019121 -0.007294 0.027870 -0.016859 -0.023978 0.023086 33O 1f+2 -0.004488 -0.012502 -0.043784 -0.022247 0.036213 -0.000415 33O 1f-2 0.000425 -0.038157 0.027248 0.010512 -0.022314 0.018215 33O 1f+3 -0.018928 -0.025566 -0.006883 0.001150 -0.043623 0.018730 33O 1f-3 -0.017024 0.006004 -0.027503 0.024536 -0.004245 0.005585 34O 1s -0.006225 0.000086 0.001201 -0.009154 -0.000081 0.002507 34O 2s -0.028860 -0.003222 0.004856 -0.034134 -0.005432 0.013272 34O 3s 0.384845 0.103972 -0.059729 0.312896 0.195355 -0.244137 34O 4s -1.114148 -0.792755 0.127188 -0.484580 -0.876509 0.788734 34O 5s -0.703736 1.782092 1.065796 0.355571 -0.421994 0.777191 34O 1pz 0.010847 0.042691 0.038541 -0.063122 0.025774 -0.010434 34O 1px 0.143100 0.040622 0.066517 -0.050590 0.035599 -0.039338 34O 1py -0.065930 -0.089360 -0.048088 0.091709 -0.005702 -0.002584 34O 2pz 0.044329 -0.044660 -0.132445 0.219356 -0.069141 0.042911 34O 2px -0.767337 -0.215174 -0.030373 0.212024 -0.593078 0.546556 34O 2py 0.184595 0.169286 0.119980 -0.327680 0.133933 -0.129209 34O 3pz -0.072296 -0.440062 -0.370968 0.112168 0.075219 -0.158481 34O 3px -0.581584 -0.166878 -0.279319 0.602132 -0.182265 0.160890 34O 3py 0.241656 0.600324 0.615169 -0.333258 0.081027 0.099386 34O 1dz2 -0.006452 -0.006500 0.001417 0.011035 -0.009054 0.002961 34O 1dxz -0.007462 -0.000473 0.009687 0.002656 0.011781 -0.011910 34O 1dyz -0.017776 -0.035040 0.004724 -0.001245 -0.000583 -0.012584 34O 1dx2y2 0.000111 -0.018298 0.005225 -0.020809 0.019029 -0.020609 34O 1dxy 0.003935 -0.002993 -0.012376 0.005550 -0.018442 0.017627 34O 2dz2 0.136071 0.003804 0.002690 0.011380 0.102081 -0.115971 34O 2dxz 0.065154 0.058917 0.065658 -0.046001 0.008718 0.012701 34O 2dyz -0.034369 -0.128109 -0.084316 0.131320 -0.008599 -0.036566 34O 2dx2y2 -0.254543 -0.133599 -0.095636 0.094589 -0.187580 0.149991 34O 2dxy 0.054775 -0.064693 -0.104475 0.078891 0.069642 -0.121992 34O 1f0 0.006375 -0.008360 0.038911 0.034372 0.006295 -0.004678 34O 1f+1 -0.016218 0.001178 -0.016047 0.024158 0.023109 -0.016394 34O 1f-1 -0.014294 -0.006843 0.031079 -0.001490 0.039381 -0.037862 34O 1f+2 -0.038287 -0.009018 0.028372 0.002368 0.035513 -0.031814 34O 1f-2 -0.001426 -0.022520 -0.013604 0.000869 0.007335 -0.015792 34O 1f+3 -0.034323 0.011551 -0.016084 -0.005180 -0.033894 0.033140 34O 1f-3 -0.017317 0.002822 0.003685 -0.037422 -0.002764 -0.005027 35O 1s -0.006659 -0.000984 0.000783 0.010412 -0.000076 -0.002741 35O 2s -0.030320 -0.007204 0.003841 0.038890 -0.004982 -0.008149 35O 3s 0.394652 0.143114 -0.072151 -0.360940 0.193246 0.020310 35O 4s -1.125176 -0.893337 0.255027 0.571385 -0.917873 0.181913 35O 5s -0.689141 1.813634 1.184581 0.045878 -0.758501 1.088796 35O 1pz 0.055840 0.092896 0.016255 0.095021 0.015090 -0.027865 35O 1px 0.135050 0.038266 0.008455 0.013337 0.039457 -0.034107 35O 1py 0.080320 0.068833 0.027114 0.076385 0.026642 -0.012633 35O 2pz -0.117817 -0.161051 -0.012170 -0.328835 -0.090308 0.085748 35O 2px -0.720407 -0.231110 0.203294 -0.031072 -0.621262 0.358458 35O 2py -0.327945 -0.177205 0.021742 -0.260056 -0.288729 0.123309 35O 3pz -0.217216 -0.687953 -0.462310 -0.447406 -0.002446 -0.170220 35O 3px -0.509877 -0.022697 0.056478 -0.492006 -0.385463 0.499734 35O 3py -0.328229 -0.410479 -0.288005 -0.476679 -0.087092 0.145178 35O 1dz2 0.007239 0.026833 -0.000917 -0.014462 -0.012668 0.007741 35O 1dxz -0.010987 -0.009172 0.008482 0.006827 0.004078 0.010385 35O 1dyz 0.014310 0.033025 0.002055 0.003815 -0.000315 0.001425 35O 1dx2y2 0.007571 -0.003972 -0.006928 0.012762 0.005557 -0.004800 35O 1dxy 0.003559 0.000135 0.001139 0.018458 0.016476 0.005399 35O 2dz2 0.162542 0.129081 0.026504 0.095943 0.141088 -0.070076 35O 2dxz -0.013015 0.029573 0.082675 0.058417 0.010153 -0.037648 35O 2dyz 0.024163 0.143200 0.093443 0.181840 0.017003 -0.034096 35O 2dx2y2 -0.193325 -0.092588 -0.021583 -0.046685 -0.173171 0.103185 35O 2dxy -0.162528 -0.013686 0.035742 0.032853 -0.114993 0.040642 35O 1f0 0.016879 -0.006282 0.008159 -0.020221 0.019957 -0.005512 35O 1f+1 -0.033683 0.006722 0.021682 -0.001636 -0.029429 0.020209 35O 1f-1 0.010427 0.015628 -0.045333 0.009428 -0.044238 -0.012320 35O 1f+2 -0.022787 -0.023768 -0.007259 0.019535 -0.006841 0.016372 35O 1f-2 -0.013773 0.017550 0.001644 0.023753 -0.000033 0.018556 35O 1f+3 -0.025246 0.003770 -0.021827 0.015915 0.008799 0.000713 35O 1f-3 -0.021358 -0.000543 -0.010955 -0.027206 0.025712 -0.016543 570 571 572 573 574 575 4.44887 4.45919 4.46502 4.50883 4.51333 4.51408 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.002400 -0.000920 0.000272 0.001319 -0.003238 -0.003626 0Cu 2s -0.001892 -0.000982 0.000153 0.001773 -0.003783 -0.004219 0Cu 3s -0.036190 -0.014300 0.003998 0.021042 -0.050868 -0.056943 0Cu 4s 0.051096 0.022213 -0.004846 -0.040694 0.082364 0.091426 0Cu 5s -0.033422 -0.027575 -0.010873 0.127160 -0.088510 -0.073310 0Cu 6s 0.061586 -0.003241 -0.014057 -0.113009 -0.052218 -0.049046 0Cu 1pz 0.001923 0.000856 0.002658 -0.002342 0.006587 -0.001840 0Cu 1px -0.000741 0.000116 0.000866 -0.000297 0.000184 -0.003379 0Cu 1py 0.003617 -0.000837 -0.000772 -0.007396 -0.006866 -0.005091 0Cu 2pz -0.008969 -0.003579 -0.012308 0.010104 -0.028080 0.008767 0Cu 2px 0.003695 -0.000515 -0.004144 0.001589 -0.001109 0.014512 0Cu 2py -0.017183 0.003805 0.003602 0.032224 0.030082 0.022243 0Cu 3pz 0.026857 0.007481 0.034658 -0.023741 0.063553 -0.025159 0Cu 3px -0.013830 0.001327 0.012845 -0.005863 0.004087 -0.033861 0Cu 3py 0.049165 -0.010404 -0.010730 -0.077344 -0.071471 -0.052010 0Cu 1dz2 -0.003028 -0.027307 -0.045023 0.007659 -0.019006 -0.001530 0Cu 1dxz 0.058430 0.019036 0.024931 0.005066 0.015860 -0.022762 0Cu 1dyz -0.000608 -0.068914 -0.092672 0.013554 0.028676 0.008625 0Cu 1dx2y2 -0.040319 0.002404 0.013550 0.000279 0.041212 0.027922 0Cu 1dxy 0.025589 -0.030530 -0.043190 -0.028645 -0.030812 -0.042569 0Cu 2dz2 0.002159 0.063061 0.100159 -0.015961 0.037556 0.004880 0Cu 2dxz -0.118687 -0.040255 -0.050997 -0.010875 -0.029632 0.047316 0Cu 2dyz 0.001281 0.161277 0.211995 -0.028516 -0.063241 -0.018693 0Cu 2dx2y2 0.087139 -0.003403 -0.024892 -0.000192 -0.087758 -0.061694 0Cu 2dxy -0.048288 0.070277 0.095383 0.057047 0.065339 0.091977 0Cu 3dz2 0.032776 -0.105224 -0.146554 0.020873 -0.024221 -0.043437 0Cu 3dxz 0.138141 0.056560 0.054846 0.039056 -0.007894 -0.019514 0Cu 3dyz 0.004706 -0.275044 -0.334384 0.024970 0.082407 0.031921 0Cu 3dx2y2 -0.141741 -0.001173 0.020551 -0.033919 0.106604 0.109942 0Cu 3dxy 0.024650 -0.113504 -0.128384 -0.010959 -0.056890 -0.108630 0Cu 4pz -0.045000 -0.008413 -0.021738 0.050988 -0.151697 -0.020893 0Cu 4px 0.059181 -0.003908 -0.011061 0.021638 0.005781 0.056200 0Cu 4py 0.046309 0.020548 0.016655 0.134557 0.020496 -0.012664 0Cu 4dz2 0.050716 -0.013456 -0.159621 0.030661 0.186233 -0.250847 0Cu 4dxz -0.088219 0.015475 -0.062959 0.199580 -0.194846 0.303644 0Cu 4dyz 0.158160 -0.084365 -0.667400 -0.056889 0.111741 -0.123304 0Cu 4dx2y2 0.105925 -0.014889 -0.123440 -0.248102 -0.134382 0.059989 0Cu 4dxy -0.168479 -0.001908 -0.223403 0.307874 0.187065 -0.004125 0Cu 1f0 -0.002856 -0.000334 -0.007577 -0.008283 -0.001753 -0.001659 0Cu 1f+1 0.003495 -0.001450 0.005098 -0.003159 0.002699 -0.004144 0Cu 1f-1 0.010536 0.000477 -0.006144 -0.009159 0.004837 -0.006640 0Cu 1f+2 -0.003530 0.001278 -0.008459 0.002467 -0.009129 0.004642 0Cu 1f-2 0.003486 -0.002632 0.008003 -0.007553 -0.002761 0.005451 0Cu 1f+3 0.006229 -0.000436 0.001183 0.006385 0.003454 -0.008282 0Cu 1f-3 0.004110 0.000944 -0.008960 -0.004749 0.001601 0.005056 1Cu 1s 0.004802 -0.000646 -0.001184 -0.000965 -0.002249 -0.002284 1Cu 2s 0.004423 -0.000726 -0.001196 -0.001337 -0.002610 -0.002698 1Cu 3s 0.073469 -0.010106 -0.018295 -0.015441 -0.035324 -0.035959 1Cu 4s -0.106773 0.016024 0.027584 0.031601 0.055373 0.057127 1Cu 5s 0.041760 -0.021809 -0.022686 -0.115563 -0.009155 -0.018834 1Cu 6s -0.039527 -0.002866 0.015115 0.113106 -0.048059 -0.070265 1Cu 1pz 0.002257 -0.001180 0.002252 -0.002622 0.003158 -0.006175 1Cu 1px -0.002814 -0.000420 0.001194 -0.000678 0.003107 -0.000238 1Cu 1py 0.003422 0.000498 -0.000883 -0.007562 0.003496 0.007701 1Cu 2pz -0.010378 0.005145 -0.010587 0.011442 -0.014424 0.026174 1Cu 2px 0.012312 0.001870 -0.005545 0.003237 -0.013468 0.001256 1Cu 2py -0.016489 -0.002221 0.004060 0.032931 -0.015369 -0.033718 1Cu 3pz 0.029772 -0.012227 0.030794 -0.027479 0.038334 -0.058246 1Cu 3px -0.031238 -0.004922 0.015984 -0.009709 0.031972 -0.003956 1Cu 3py 0.048743 0.005951 -0.011589 -0.078837 0.036323 0.079963 1Cu 1dz2 -0.002239 -0.048113 0.050686 -0.009102 0.003087 -0.017526 1Cu 1dxz -0.055828 0.026152 -0.025649 -0.000355 -0.026924 0.012818 1Cu 1dyz -0.007691 -0.109305 0.112047 -0.010746 0.002776 0.034321 1Cu 1dx2y2 0.042464 0.000162 -0.009525 0.000752 0.019576 0.045894 1Cu 1dxy -0.028030 -0.044000 0.053292 0.031416 -0.038215 -0.041019 1Cu 2dz2 0.007592 0.105510 -0.109520 0.018656 -0.004345 0.034565 1Cu 2dxz 0.110541 -0.053984 0.052263 0.000569 0.055214 -0.023310 1Cu 2dyz 0.016704 0.244162 -0.246824 0.021711 -0.005861 -0.074502 1Cu 2dx2y2 -0.087894 0.001478 0.016373 -0.001829 -0.043828 -0.097414 1Cu 2dxy 0.054971 0.097809 -0.114443 -0.062579 0.082176 0.086756 1Cu 3dz2 -0.040637 -0.165703 0.157306 -0.021077 -0.034406 -0.024409 1Cu 3dxz -0.117183 0.069009 -0.057802 -0.026176 -0.023120 -0.006986 1Cu 3dyz -0.032796 -0.402474 0.379373 -0.013306 0.014166 0.100462 1Cu 3dx2y2 0.127000 -0.010366 -0.006006 0.033940 0.086598 0.122053 1Cu 3dxy -0.040789 -0.156611 0.155249 0.019291 -0.102104 -0.085908 1Cu 4pz -0.044594 0.006305 -0.013676 0.042252 -0.020838 0.156457 1Cu 4px 0.062135 0.012466 -0.015105 0.020827 -0.042813 0.007465 1Cu 4py 0.036453 -0.020903 0.021655 0.144723 0.027734 -0.022683 1Cu 4dz2 -0.068429 -0.018322 0.161965 -0.011594 -0.264632 0.149809 1Cu 4dxz 0.060294 -0.009915 0.066064 -0.217803 0.343181 -0.122941 1Cu 4dyz -0.166792 -0.114143 0.670221 0.069824 -0.136597 0.090089 1Cu 4dx2y2 -0.059035 -0.019448 0.122362 0.240588 0.057279 -0.149411 1Cu 4dxy 0.194881 -0.034338 0.229471 -0.293818 -0.048903 0.157382 1Cu 1f0 -0.002401 -0.000124 -0.007141 -0.007585 0.001514 0.002088 1Cu 1f+1 0.003639 0.002167 0.004919 -0.002824 0.004382 -0.002140 1Cu 1f-1 0.010341 -0.002206 -0.005500 -0.008779 0.007232 -0.003468 1Cu 1f+2 -0.003533 -0.000857 -0.007744 0.002352 -0.006126 0.007774 1Cu 1f-2 0.003845 0.004702 0.007177 -0.007476 -0.005680 0.001300 1Cu 1f+3 0.005876 -0.000131 0.001203 0.006073 0.008433 -0.001972 1Cu 1f-3 0.003788 -0.002009 -0.008063 -0.004574 -0.005105 -0.002753 2C 1s 0.002804 0.002856 -0.000089 -0.012432 0.007604 -0.008078 2C 2s 0.003537 0.010096 -0.000846 -0.021546 0.015775 -0.013602 2C 3s -0.078119 -0.180975 -0.005320 0.088144 -0.213179 0.088914 2C 4s 0.317441 0.538577 0.087848 0.066550 0.535854 -0.203023 2C 5s 0.431073 0.336903 -0.089187 -2.347245 1.568533 -1.760044 2C 1pz -0.019907 -0.060958 -0.000267 0.081125 -0.096323 0.062455 2C 1px -0.007702 -0.013889 -0.007638 0.022528 -0.008065 0.037869 2C 1py -0.010372 -0.034440 0.002090 0.051242 -0.038620 0.033230 2C 2pz 1.685807 -0.385403 -0.079883 -1.144848 1.099748 -0.840117 2C 2px 0.840130 -0.285209 1.364928 -0.293806 -0.539150 -0.785756 2C 2py -0.943421 1.424661 0.125665 -1.264914 0.923641 -1.162392 2C 3pz -0.199571 0.250112 -0.000229 -0.380396 0.303636 -0.308409 2C 3px -0.115615 0.103493 -0.243224 -0.092089 0.243830 -0.024667 2C 3py 0.233637 -0.125044 -0.035346 -0.039994 0.013192 0.026533 2C 1dz2 -0.099564 0.164703 0.041638 -0.179258 0.105997 -0.176603 2C 1dxz -0.200562 0.187314 -0.151871 -0.114759 0.176083 -0.041847 2C 1dyz 0.363696 -0.202711 0.145886 -0.107827 -0.005947 -0.122388 2C 1dx2y2 0.026616 -0.044854 0.107076 0.075797 -0.121628 0.021301 2C 1dxy 0.184248 -0.178411 -0.240200 0.057356 0.097085 0.161505 2C 2dz2 -0.379620 0.552323 -0.011001 -0.424413 0.447241 -0.410869 2C 2dxz -0.705187 0.633728 -0.226909 -0.218479 0.319461 -0.233273 2C 2dyz 0.999907 -0.372510 0.410239 -0.471938 0.122104 -0.437455 2C 2dx2y2 0.285248 -0.221479 0.370915 0.088070 -0.240988 -0.077656 2C 2dxy 0.603359 -0.451076 -0.531930 0.022409 0.275752 0.250652 2C 1f0 -0.256580 0.211786 0.282948 0.024815 -0.111159 -0.124645 2C 1f+1 0.239418 -0.239400 -0.210096 0.081980 0.043768 0.136946 2C 1f-1 -0.200028 0.210060 -0.110740 0.020753 0.108484 0.025538 2C 1f+2 -0.469434 0.330029 -0.232193 -0.054076 0.185129 -0.015687 2C 1f-2 -0.299768 0.180901 -0.118496 0.188733 -0.016669 0.148204 2C 1f+3 0.041715 0.084449 0.108025 -0.267921 0.122518 -0.241878 2C 1f-3 0.337810 -0.350199 0.140074 0.281847 -0.279882 0.216659 3C 1s 0.000578 -0.003074 0.002272 0.010935 0.008876 -0.009249 3C 2s 0.001485 -0.010179 0.003468 0.020743 0.017805 -0.012913 3C 3s 0.020555 0.184722 -0.045715 -0.220624 -0.161937 -0.053356 3C 4s -0.140012 -0.560063 0.194776 0.546881 0.155892 0.293254 3C 5s 0.261451 -0.379400 0.385876 2.248966 1.467158 -2.017546 3C 1pz -0.002865 0.030291 -0.008289 -0.044329 -0.036381 0.028106 3C 1px -0.002060 0.020100 0.000765 -0.029538 -0.045740 -0.010583 3C 1py -0.006527 -0.061463 0.020883 0.115529 0.074052 -0.042949 3C 2pz 0.309417 -1.280517 0.232810 1.399449 0.451299 -1.164386 3C 2px 0.159621 -0.332032 -1.124799 0.577384 1.431774 0.637604 3C 2py 0.493274 -0.270735 -1.152845 -1.308626 -0.425478 1.334633 3C 3pz -0.027376 0.110633 0.019757 -0.043887 0.067034 -0.013165 3C 3px -0.021081 0.000795 0.230920 0.055216 -0.127635 -0.170580 3C 3py -0.136708 0.244729 0.107691 -0.448549 -0.346844 0.216628 3C 1dz2 0.002369 0.048235 -0.176948 -0.054320 0.136767 0.190474 3C 1dxz 0.003621 -0.083657 0.214522 0.126802 -0.126658 -0.265277 3C 1dyz 0.106302 -0.225986 -0.108882 -0.019627 -0.042934 0.053371 3C 1dx2y2 -0.084065 0.212941 0.181297 -0.231430 -0.270812 0.012426 3C 1dxy 0.019858 -0.007182 -0.118421 -0.100482 0.017508 0.164602 3C 2dz2 0.053818 0.129302 -0.499267 -0.315768 0.249808 0.501557 3C 2dxz 0.037684 -0.287619 0.465231 0.262064 -0.301188 -0.578967 3C 2dyz 0.290512 -0.449746 -0.440662 -0.264702 -0.214403 0.366338 3C 2dx2y2 -0.238963 0.725383 0.495847 -0.606485 -0.529441 0.050116 3C 2dxy 0.046177 0.042722 -0.102105 -0.293770 -0.211846 0.166550 3C 1f0 -0.087679 0.242689 0.250569 -0.172617 -0.250780 -0.104668 3C 1f+1 -0.094778 0.343574 -0.064027 -0.425392 -0.136461 0.374550 3C 1f-1 0.094699 -0.219766 -0.192270 -0.013332 -0.008391 0.161256 3C 1f+2 -0.064810 0.162916 0.210766 0.094029 -0.029320 -0.284422 3C 1f-2 0.097544 -0.219042 -0.139551 0.071897 0.036188 0.015923 3C 1f+3 -0.037349 -0.011591 0.344475 -0.068267 -0.368011 -0.176809 3C 1f-3 0.054413 -0.149029 0.084219 0.029323 -0.092151 -0.089307 4C 1s 0.014398 0.002138 0.001160 -0.018230 0.015276 -0.013146 4C 2s 0.024318 0.005181 0.000530 -0.031952 0.027901 -0.021863 4C 3s 0.981820 -0.258824 0.200451 -1.106275 0.838637 -0.829242 4C 4s -5.437295 0.862281 -1.027707 6.684573 -5.188446 4.915095 4C 5s -0.064541 -0.004037 -0.104511 1.437901 -1.002117 1.012580 4C 1pz -0.050928 -0.033409 -0.003023 0.100430 -0.068772 0.085831 4C 1px -0.014256 -0.002355 -0.002440 0.022016 -0.007211 0.020392 4C 1py -0.025335 -0.017086 -0.013137 0.047522 -0.046122 0.059592 4C 2pz -0.416513 0.561674 -0.497303 0.250463 -0.624064 -0.520546 4C 2px 0.117313 0.158203 1.437019 0.544841 1.127023 1.896645 4C 2py -0.536085 0.583756 0.269087 0.474586 0.135951 0.390142 4C 3pz -0.098218 0.409330 -0.427150 -0.637472 0.484478 -0.407433 4C 3px -0.025209 0.059177 0.369044 -0.175394 -0.057553 0.055183 4C 3py -0.312175 0.315517 -0.066031 -0.406474 0.474442 -0.390033 4C 1dz2 -0.079511 0.047191 -0.001266 -0.094225 -0.041440 -0.143551 4C 1dxz 0.045100 0.019632 -0.008378 -0.114016 0.248067 0.072426 4C 1dyz 0.011031 -0.084545 0.019012 0.110118 -0.115194 0.071147 4C 1dx2y2 -0.278030 0.079311 -0.010724 0.228406 -0.171793 0.170737 4C 1dxy -0.112341 -0.009836 -0.050309 0.178721 -0.006759 0.250409 4C 2dz2 -0.027774 -0.019386 -0.303586 -0.143590 -0.053754 -0.287642 4C 2dxz 0.464092 -0.088997 0.537460 -0.322716 0.626713 0.115413 4C 2dyz -0.453412 0.008169 -0.172261 0.468634 -0.383861 0.448565 4C 2dx2y2 -0.692500 0.282167 -0.170258 0.779130 -0.502371 0.496341 4C 2dxy -0.441746 0.215321 0.416761 0.586952 -0.193427 0.663788 4C 1f0 0.325049 -0.222898 -0.071327 -0.084954 0.109576 0.052514 4C 1f+1 0.366490 -0.217153 0.193690 -0.218469 0.030653 -0.191609 4C 1f-1 0.142853 -0.013699 -0.076297 -0.170884 0.105845 -0.182825 4C 1f+2 -0.124857 0.024204 -0.033005 0.170199 -0.288318 0.039052 4C 1f-2 0.091093 0.024760 0.259588 -0.065104 0.008888 -0.067874 4C 1f+3 -0.081298 0.068874 0.085127 -0.019507 -0.125904 -0.120822 4C 1f-3 0.181505 -0.102073 -0.009319 -0.207378 0.056428 -0.261265 5C 1s -0.001290 -0.003646 0.006873 0.020024 0.015740 -0.010172 5C 2s -0.000167 -0.007790 0.010455 0.035416 0.030430 -0.014418 5C 3s -0.278873 0.157562 0.500950 1.138502 0.811679 -0.822700 5C 4s 1.507510 -0.310406 -2.756284 -6.930939 -5.157720 4.643105 5C 5s 0.235495 0.006411 -0.075149 -1.344589 -1.071173 1.054786 5C 1pz 0.016317 0.020327 -0.014777 -0.066411 -0.019894 0.039492 5C 1px -0.002937 0.007723 -0.006822 -0.041757 -0.020249 0.030023 5C 1py 0.006932 -0.039524 0.034941 0.107635 0.055262 -0.092487 5C 2pz 0.055459 -0.396863 0.375399 -0.196790 -0.128191 0.441631 5C 2px 0.096683 -0.441662 -1.630297 0.413989 -1.070212 -0.997008 5C 2py -0.135523 0.484598 -0.297289 0.294752 0.388256 -0.220306 5C 3pz 0.245098 -0.263377 0.034687 0.570504 0.203385 -0.242815 5C 3px 0.207006 -0.155303 -0.453462 0.288625 0.349537 -0.178061 5C 3py -0.524478 0.392962 -0.072498 -0.535122 -0.448354 0.461690 5C 1dz2 -0.032098 0.060111 0.084073 0.145765 0.189234 -0.023693 5C 1dxz -0.032106 0.021313 0.099628 0.158393 0.014706 -0.195639 5C 1dyz -0.001588 -0.092178 0.036597 0.211979 0.079903 -0.168494 5C 1dx2y2 -0.014054 0.017958 -0.020202 -0.172219 -0.269714 0.022702 5C 1dxy 0.015636 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-0.118145 -0.165168 0.621698 0.606156 -0.369951 31O 3py 0.023807 -0.047839 -0.192514 0.392390 0.469596 -0.401447 31O 1dz2 -0.011331 -0.001540 0.015717 0.008812 0.002296 0.002207 31O 1dxz -0.000563 0.012905 -0.007939 -0.002350 -0.015529 0.013947 31O 1dyz 0.005383 0.010239 -0.013223 0.002422 -0.011784 -0.043193 31O 1dx2y2 -0.003851 -0.000032 -0.025679 0.003352 -0.017552 -0.011684 31O 1dxy -0.019146 -0.012249 0.027768 0.032291 0.032605 0.009229 31O 2dz2 -0.027736 -0.018140 -0.033201 0.090446 0.027365 -0.103231 31O 2dxz -0.078619 -0.018809 -0.008652 0.304845 0.283947 -0.066970 31O 2dyz -0.037073 0.059194 0.115867 0.295098 0.300550 -0.022970 31O 2dx2y2 0.049525 0.101277 0.118726 -0.015763 0.030384 0.137986 31O 2dxy 0.066709 0.027525 0.012101 -0.332222 -0.311724 0.101100 31O 1f0 -0.034872 -0.047615 0.046706 -0.046934 -0.018418 0.028652 31O 1f+1 0.000923 0.008743 -0.013307 0.006195 -0.021753 -0.019139 31O 1f-1 0.008059 0.000563 0.008468 -0.000920 0.016402 0.000812 31O 1f+2 -0.014547 -0.006153 0.003045 -0.002955 -0.016698 0.000053 31O 1f-2 -0.004937 0.001707 0.053833 0.037472 0.058895 0.010000 31O 1f+3 -0.000938 -0.024647 -0.035908 -0.045513 -0.051260 -0.029514 31O 1f-3 -0.012787 -0.015444 -0.017730 0.006879 -0.001280 -0.014450 32O 1s -0.000450 0.000039 -0.000211 -0.000749 -0.000036 -0.000109 32O 2s -0.000903 0.000186 -0.000869 -0.002985 0.000156 -0.000406 32O 3s -0.007154 -0.003176 0.010914 0.036540 -0.008113 0.004448 32O 4s 0.058063 0.008314 -0.031521 -0.087041 0.038825 0.002232 32O 5s -0.026260 0.008218 0.038314 -0.043448 -0.027695 -0.065587 32O 1pz -0.011998 -0.026267 0.029314 0.000951 -0.005150 -0.004621 32O 1px 0.024997 -0.008798 0.005054 -0.000501 0.010798 0.013478 32O 1py 0.006984 -0.000050 0.001240 0.001107 0.006835 0.009336 32O 2pz 0.035116 0.125793 -0.109161 -0.010263 0.023046 0.009962 32O 2px -0.067932 0.041657 -0.024663 0.009213 -0.025535 -0.026435 32O 2py 0.003920 0.001460 -0.006848 -0.022099 -0.002307 -0.020618 32O 3pz -0.040443 0.010119 0.079445 -0.021325 0.018226 0.007149 32O 3px -0.024262 0.004117 0.023514 -0.015123 0.004719 0.025412 32O 3py 0.056619 0.002094 0.009899 -0.045476 -0.014569 -0.017502 32O 1dz2 0.005259 -0.000940 0.001707 -0.001085 0.002556 -0.002644 32O 1dxz -0.002327 0.003721 -0.004484 -0.001092 -0.001767 0.002572 32O 1dyz -0.001161 0.008217 -0.007573 -0.001290 0.000606 0.007821 32O 1dx2y2 -0.005016 0.001961 -0.002517 -0.001060 0.000447 0.004034 32O 1dxy -0.009172 0.002908 -0.000169 0.005323 -0.014296 -0.012416 32O 2dz2 0.017555 0.027763 -0.020708 -0.012399 0.007427 0.000395 32O 2dxz 0.011496 -0.027658 0.017425 -0.007642 0.006831 -0.001491 32O 2dyz 0.001385 0.057783 -0.042734 -0.002670 0.005286 0.009716 32O 2dx2y2 -0.011118 -0.011221 0.007787 -0.000515 -0.001151 0.001308 32O 2dxy -0.023033 0.020949 -0.011541 0.004377 -0.016382 -0.008215 32O 1f0 -0.000425 -0.002269 0.001613 0.006274 -0.002859 -0.004778 32O 1f+1 -0.003532 -0.007331 0.001788 -0.002704 0.000793 0.004922 32O 1f-1 -0.003851 -0.008582 0.009065 -0.004094 0.001423 0.003254 32O 1f+2 0.002631 0.003024 0.000039 -0.008808 0.007317 -0.000916 32O 1f-2 -0.008935 0.009770 -0.007656 0.005038 -0.008906 -0.011342 32O 1f+3 -0.007270 -0.001598 0.000574 -0.008209 0.000674 0.000076 32O 1f-3 -0.013962 -0.005402 0.008367 0.014309 -0.023857 -0.022178 33O 1s -0.003751 0.006298 -0.001069 0.009452 -0.005484 0.012436 33O 2s -0.019300 0.021180 -0.006046 0.037647 -0.018525 0.054082 33O 3s 0.358958 -0.132430 0.148270 -0.480551 0.190475 -0.726250 33O 4s -1.294884 -0.023170 -0.750616 1.314892 -0.361281 2.108173 33O 5s -1.174172 -0.145497 -1.102834 1.201264 -0.418246 1.702458 33O 1pz 0.058752 -0.035251 0.095988 -0.125799 0.053032 -0.184213 33O 1px -0.060689 0.033163 -0.052207 0.106759 -0.030767 0.157184 33O 1py 0.023976 0.002652 0.011050 -0.029253 -0.007313 -0.033439 33O 2pz -0.644058 -0.062824 -0.523049 0.706769 -0.219074 1.139641 33O 2px 0.706031 0.083557 0.544254 -0.721070 0.175803 -1.073466 33O 2py -0.137899 -0.045393 -0.000262 0.131456 0.051788 0.211854 33O 3pz -0.200890 -0.047167 -0.361246 0.594835 -0.138484 0.427973 33O 3px 0.439875 0.095005 0.634417 -0.527068 0.190611 -0.682207 33O 3py 0.154469 0.031133 0.002871 0.047547 -0.233818 0.055194 33O 1dz2 0.001150 0.006014 -0.020537 -0.003790 -0.018666 -0.014234 33O 1dxz -0.024526 -0.020559 0.004760 0.005511 -0.007999 0.028155 33O 1dyz -0.004576 0.009387 -0.009193 0.026998 -0.027139 0.001241 33O 1dx2y2 0.007937 0.003497 0.012983 -0.011817 -0.018071 -0.007350 33O 1dxy -0.014973 -0.006216 0.013263 0.018370 -0.001860 0.012561 33O 2dz2 -0.036709 0.059184 0.084144 0.048478 -0.014899 0.155904 33O 2dxz 0.289769 0.026900 0.169901 -0.303361 0.069859 -0.467200 33O 2dyz -0.034897 0.040287 0.100077 0.040114 -0.007454 0.117857 33O 2dx2y2 -0.163845 -0.038394 -0.175947 0.179667 -0.088281 0.208713 33O 2dxy 0.010548 0.003314 -0.053565 0.001348 -0.022678 -0.086779 33O 1f0 -0.018456 -0.009624 -0.037009 -0.015145 0.007809 -0.011599 33O 1f+1 0.017630 0.030080 0.026283 0.027184 -0.024400 0.057109 33O 1f-1 -0.018857 -0.017790 0.006835 -0.017089 0.000447 -0.014619 33O 1f+2 0.040473 0.011694 -0.013916 -0.023340 -0.018814 -0.044079 33O 1f-2 -0.006497 -0.004461 0.040607 0.001397 0.000725 0.020580 33O 1f+3 -0.037626 -0.037822 0.017282 -0.008252 0.022664 -0.014240 33O 1f-3 -0.009923 -0.008363 0.008204 0.002432 0.008927 0.009810 34O 1s -0.003684 -0.005757 -0.004900 -0.011516 -0.007579 0.008031 34O 2s -0.010049 -0.018120 -0.021526 -0.044451 -0.028519 0.037242 34O 3s 0.003265 0.076635 0.349024 0.527706 0.348496 -0.528872 34O 4s 0.268985 0.230607 -1.368048 -1.339374 -0.958094 1.500395 34O 5s 1.110423 0.340065 -1.240879 -1.043733 -0.973390 1.332630 34O 1pz -0.010876 -0.012917 0.001384 -0.009447 -0.019671 -0.045610 34O 1px -0.014428 0.018946 0.136414 0.160787 0.106514 -0.176926 34O 1py 0.018648 -0.000759 -0.068153 -0.076848 -0.029653 0.069753 34O 2pz 0.012865 0.047724 0.091720 0.065085 0.117918 0.192503 34O 2px 0.389892 0.291169 -1.073085 -0.928350 -0.687705 1.150961 34O 2py -0.136599 -0.089526 0.270332 0.342120 0.106443 -0.435447 34O 3pz -0.133810 -0.058262 0.148790 -0.166952 0.081432 -0.065320 34O 3px 0.419821 0.234236 -0.832296 -0.687352 -0.482493 0.596538 34O 3py 0.169794 -0.038701 0.108277 0.120857 0.206629 -0.066360 34O 1dz2 -0.007583 0.013645 -0.008225 0.016676 -0.010656 0.010484 34O 1dxz -0.001395 -0.007206 -0.015042 -0.004142 -0.005259 -0.010464 34O 1dyz 0.000653 0.003083 0.003869 0.024394 0.031548 -0.010198 34O 1dx2y2 -0.015798 -0.019731 0.010820 0.016824 0.001095 -0.017353 34O 1dxy 0.008307 0.016876 0.023492 -0.003353 0.019817 0.033763 34O 2dz2 -0.073930 -0.023497 0.130076 0.196842 0.098612 -0.247659 34O 2dxz -0.016029 -0.029882 0.163660 0.040811 0.129131 0.118432 34O 2dyz 0.000931 0.038937 -0.054665 0.018996 0.009552 -0.039940 34O 2dx2y2 0.116054 0.113083 -0.314690 -0.245600 -0.196680 0.295407 34O 2dxy -0.026575 0.023031 -0.007702 0.142124 0.024460 -0.294572 34O 1f0 0.002328 0.008159 -0.004688 0.007248 0.008361 0.012004 34O 1f+1 -0.021233 -0.030732 0.015492 -0.038827 -0.003318 0.055228 34O 1f-1 0.001824 -0.028291 -0.015032 -0.009647 0.004515 -0.043927 34O 1f+2 -0.010097 -0.019612 -0.039238 -0.010700 -0.024063 -0.027741 34O 1f-2 -0.012087 -0.014943 0.002060 -0.008336 -0.002743 -0.002549 34O 1f+3 0.016673 0.025324 -0.030177 0.009707 -0.001724 0.004525 34O 1f-3 0.007436 0.013417 -0.030402 0.039614 -0.004983 -0.065367 35O 1s -0.003844 0.005654 0.003947 0.011755 -0.012729 0.006382 35O 2s -0.018680 0.018711 0.013621 0.050400 -0.055745 0.020561 35O 3s 0.334665 -0.101302 -0.134183 -0.687643 0.773236 -0.172392 35O 4s -1.178342 -0.143768 0.481408 1.990306 -2.313075 0.230596 35O 5s -1.065637 -0.226250 0.155569 1.868471 -1.791833 0.310826 35O 1pz 0.022754 -0.002743 -0.030658 -0.059185 0.084411 -0.015969 35O 1px 0.076418 -0.021631 -0.078981 -0.193712 0.214590 -0.058429 35O 1py 0.042202 -0.017423 -0.028254 -0.121803 0.114725 -0.017715 35O 2pz -0.163256 -0.021095 0.013167 0.293138 -0.397057 0.027156 35O 2px -0.804889 -0.196139 0.367419 1.326424 -1.501338 0.169757 35O 2py -0.392744 -0.069301 0.083572 0.738699 -0.755320 0.014480 35O 3pz 0.033919 -0.032964 0.166554 0.104392 -0.027064 0.092437 35O 3px -0.558191 -0.197697 0.357350 0.894266 -0.915096 0.204479 35O 3py -0.098191 -0.065358 0.176755 0.300745 -0.482949 0.305510 35O 1dz2 -0.018556 -0.008411 -0.018032 0.009255 -0.019483 0.019788 35O 1dxz 0.012240 0.007088 0.030874 -0.019657 0.019235 0.008762 35O 1dyz -0.014995 0.004165 0.009599 0.020485 -0.001994 0.017650 35O 1dx2y2 0.007218 0.009411 -0.010736 -0.013075 0.013991 0.007895 35O 1dxy 0.018076 0.021490 0.009063 -0.016802 0.016230 0.027895 35O 2dz2 0.168297 0.074450 -0.086209 -0.238538 0.263196 -0.005979 35O 2dxz -0.027463 0.064669 -0.080757 0.134031 -0.174465 -0.035035 35O 2dyz -0.027520 0.067393 -0.085179 0.098909 -0.096949 -0.006670 35O 2dx2y2 -0.217657 -0.073653 0.121786 0.277452 -0.311470 0.065041 35O 2dxy -0.173355 0.013020 -0.023496 0.364656 -0.405122 0.038569 35O 1f0 0.021805 0.025657 -0.015704 0.010680 -0.026125 0.024889 35O 1f+1 -0.036139 -0.023024 0.014890 0.008381 -0.014259 -0.009676 35O 1f-1 -0.052622 -0.025017 -0.048619 0.009988 -0.005270 -0.017761 35O 1f+2 0.007786 -0.000415 0.038159 -0.037390 0.037289 0.023082 35O 1f-2 0.003891 -0.002855 0.008545 -0.031872 0.024195 0.003642 35O 1f+3 0.003141 0.013174 0.016303 0.009323 -0.015186 0.011436 35O 1f-3 0.015697 0.031272 0.002198 0.047393 -0.050551 0.016309 576 577 578 579 580 581 4.51827 4.54490 4.54817 4.56166 4.56711 4.56991 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000511 0.035840 0.003103 -0.003548 0.006232 0.017736 0Cu 2s -0.000634 0.041169 0.005386 -0.003693 0.006522 0.019012 0Cu 3s -0.008088 0.561711 0.051332 -0.055009 0.096681 0.275779 0Cu 4s 0.013375 -0.917055 -0.127460 0.082708 -0.146253 -0.437185 0Cu 5s -0.025326 1.589671 0.828386 -0.066420 0.113985 0.747931 0Cu 6s 0.011272 0.029723 -0.125794 0.036942 -0.076435 -0.186281 0Cu 1pz -0.007570 -0.002521 0.001051 0.009790 0.000670 -0.003684 0Cu 1px -0.003538 0.008762 -0.003630 0.003311 0.001876 0.012624 0Cu 1py -0.002466 -0.000911 0.003346 -0.006188 0.012456 0.001536 0Cu 2pz 0.033054 0.010444 -0.005083 -0.040407 -0.002541 0.016213 0Cu 2px 0.015415 -0.036518 0.017260 -0.013580 -0.007911 -0.053967 0Cu 2py 0.009842 0.003580 -0.013747 0.025372 -0.051149 -0.006762 0Cu 3pz -0.077261 -0.020899 0.015306 0.086156 0.005936 -0.039241 0Cu 3px -0.036540 0.074247 -0.049591 0.030537 0.014866 0.129096 0Cu 3py -0.018050 -0.008261 0.028093 -0.054193 0.108476 0.017395 0Cu 1dz2 0.034158 0.040220 0.027329 -0.069524 -0.034090 -0.014444 0Cu 1dxz -0.074591 0.058483 0.039640 0.057796 0.015507 0.004555 0Cu 1dyz -0.024835 0.017709 0.009261 -0.036744 -0.066497 0.006976 0Cu 1dx2y2 -0.018496 -0.073504 -0.054591 0.017482 -0.035583 0.028475 0Cu 1dxy -0.025704 -0.063492 -0.022182 -0.060760 0.067444 0.016951 0Cu 2dz2 -0.071958 -0.091070 -0.057206 0.151148 0.071253 0.030798 0Cu 2dxz 0.158427 -0.131494 -0.081460 -0.119176 -0.036519 -0.008902 0Cu 2dyz 0.056204 -0.038802 -0.020439 0.088842 0.145444 -0.020184 0Cu 2dx2y2 0.040127 0.167331 0.112507 -0.038109 0.080557 -0.064020 0Cu 2dxy 0.054763 0.139425 0.046021 0.129165 -0.134283 -0.039036 0Cu 3dz2 0.076858 0.200220 0.086095 -0.241732 -0.100658 -0.097741 0Cu 3dxz -0.194112 0.272783 0.122474 0.183441 0.098154 0.051145 0Cu 3dyz -0.088649 0.079641 0.030175 -0.116943 -0.229848 -0.004251 0Cu 3dx2y2 -0.044947 -0.363736 -0.163400 0.098164 -0.166688 0.116401 0Cu 3dxy -0.088280 -0.282658 -0.098967 -0.202674 0.218472 0.049915 0Cu 4pz 0.006189 0.000235 0.023361 -0.453789 -0.147882 -0.016420 0Cu 4px 0.027528 -0.004453 -0.134422 -0.276362 0.114257 -0.527631 0Cu 4py 0.094751 0.167173 -0.104605 0.373496 -0.682035 -0.041103 0Cu 4dz2 -0.148334 0.131306 0.356026 -0.291109 -0.169543 0.046782 0Cu 4dxz 0.111792 0.118562 0.444673 0.322820 0.081609 0.270028 0Cu 4dyz -0.146017 0.101669 0.185665 -0.235188 -0.336962 0.364515 0Cu 4dx2y2 0.064614 -0.196121 -0.706004 0.057052 -0.032829 -0.002422 0Cu 4dxy -0.156498 -0.305018 -0.379245 -0.392404 0.444977 0.103020 0Cu 1f0 0.003743 -0.005054 -0.007200 -0.007545 0.004773 0.002385 0Cu 1f+1 0.005618 0.003307 0.007095 -0.000331 -0.001545 -0.007476 0Cu 1f-1 -0.000400 0.001468 0.005500 -0.001236 0.001527 0.001339 0Cu 1f+2 -0.001194 0.005007 0.013115 -0.001715 -0.000741 0.005396 0Cu 1f-2 -0.002238 0.004116 0.007166 0.005628 0.002469 -0.006528 0Cu 1f+3 0.000288 0.005107 0.012789 0.002174 -0.003487 -0.001838 0Cu 1f-3 0.003077 0.007482 0.011561 -0.002037 -0.006256 -0.000259 1Cu 1s 0.000686 0.008201 -0.033015 -0.000481 -0.003611 -0.017851 1Cu 2s 0.000646 0.008179 -0.038370 -0.000331 -0.004437 -0.018673 1Cu 3s 0.010513 0.126750 -0.518092 -0.007207 -0.057007 -0.276823 1Cu 4s -0.016317 -0.171936 0.861069 0.005427 0.104147 0.431944 1Cu 5s 0.027274 -0.220404 -1.721501 0.079451 -0.377662 -0.647153 1Cu 6s 0.014526 0.183858 -0.004269 0.007939 0.000429 0.192846 1Cu 1pz 0.007576 0.001582 -0.000956 -0.009743 -0.002868 -0.006704 1Cu 1px 0.003137 -0.004306 0.004518 -0.004931 0.002571 0.010888 1Cu 1py 0.001701 0.005334 0.002002 0.005816 -0.011461 0.002669 1Cu 2pz -0.033139 -0.007168 0.003532 0.040244 0.011935 0.028550 1Cu 2px -0.013728 0.019497 -0.017774 0.020452 -0.010827 -0.046662 1Cu 2py -0.006600 -0.022064 -0.008439 -0.023755 0.046913 -0.011318 1Cu 3pz 0.078053 0.018252 -0.003426 -0.085720 -0.027154 -0.064880 1Cu 3px 0.032709 -0.048436 0.027044 -0.046263 0.027759 0.110947 1Cu 3py 0.010850 0.047192 0.016577 0.050052 -0.098710 0.026554 1Cu 1dz2 0.034868 0.000439 -0.047657 -0.076175 -0.036591 0.029031 1Cu 1dxz -0.078908 -0.008955 -0.082709 0.058288 0.008657 0.019348 1Cu 1dyz -0.029447 0.007711 -0.010176 -0.052146 -0.072417 0.044660 1Cu 1dx2y2 -0.019617 0.014738 0.107894 0.015883 -0.032329 -0.014346 1Cu 1dxy -0.027067 -0.017130 0.062074 -0.067985 0.068425 -0.007050 1Cu 2dz2 -0.072986 -0.004740 0.105465 0.164329 0.076206 -0.063196 1Cu 2dxz 0.166610 0.013029 0.180386 -0.119239 -0.021162 -0.038964 1Cu 2dyz 0.065534 -0.017385 0.022453 0.120749 0.158182 -0.094676 1Cu 2dx2y2 0.042171 -0.022909 -0.236925 -0.034508 0.073624 0.031759 1Cu 2dxy 0.057528 0.038776 -0.135567 0.143314 -0.135681 0.014207 1Cu 3dz2 0.080124 0.032865 -0.218631 -0.253412 -0.093018 0.126940 1Cu 3dxz -0.207440 0.016128 -0.341033 0.178139 0.051303 0.023348 1Cu 3dyz -0.098159 0.036262 -0.052465 -0.157221 -0.231961 0.167932 1Cu 3dx2y2 -0.045754 -0.019256 0.459952 0.090022 -0.151641 -0.053188 1Cu 3dxy -0.098704 -0.064683 0.285135 -0.218710 0.235693 -0.019358 1Cu 4pz -0.010864 0.042681 -0.022252 0.434058 0.177161 0.160752 1Cu 4px -0.011743 -0.200030 0.037571 0.327565 -0.292565 -0.362979 1Cu 4py -0.077859 -0.233109 0.065009 -0.354056 0.657037 -0.122027 1Cu 4dz2 -0.144904 -0.249671 -0.248367 -0.306774 -0.255848 0.037567 1Cu 4dxz 0.104157 -0.339308 -0.271776 0.327762 -0.055355 -0.093631 1Cu 4dyz -0.165284 -0.070541 -0.138424 -0.343735 -0.530583 -0.020096 1Cu 4dx2y2 0.057135 0.564865 0.443348 -0.002706 0.052385 -0.000241 1Cu 4dxy -0.204574 0.196115 0.385357 -0.453677 0.441907 -0.087328 1Cu 1f0 -0.004378 -0.002988 -0.006958 0.007564 -0.004436 0.003580 1Cu 1f+1 -0.006093 0.004195 0.005281 -0.000498 -0.000538 -0.006169 1Cu 1f-1 -0.000093 0.004117 0.003601 0.001190 -0.000471 -0.001601 1Cu 1f+2 0.001276 0.007953 0.009846 0.002116 0.004967 0.002775 1Cu 1f-2 0.001422 0.004178 0.006290 -0.006224 -0.003342 -0.003224 1Cu 1f+3 0.000290 0.007932 0.009500 -0.002438 0.003728 -0.004905 1Cu 1f-3 -0.003633 0.004898 0.010377 0.002067 0.007858 -0.003921 2C 1s -0.001258 0.009807 -0.004776 -0.009510 -0.005386 0.006038 2C 2s -0.000040 0.014080 -0.002346 -0.011187 -0.002749 -0.003072 2C 3s -0.071312 0.066901 -0.224087 -0.149455 -0.255512 0.520191 2C 4s 0.164149 -0.726553 0.647995 0.790946 0.529424 -0.475408 2C 5s -0.534772 2.066224 -1.627010 -2.340689 -2.032261 3.085082 2C 1pz -0.015657 -0.040517 -0.022203 0.026678 -0.018093 0.065329 2C 1px 0.028076 -0.001416 0.014856 0.003451 0.009478 0.013288 2C 1py 0.002360 -0.014267 -0.006048 0.010068 0.002649 0.014558 2C 2pz 0.193820 0.619360 -0.444406 -0.879284 -1.038828 2.276872 2C 2px -1.594071 -0.332777 -0.552298 0.246427 -0.072843 0.708709 2C 2py -0.446308 0.649294 -0.718704 -0.514666 -0.725215 1.811061 2C 3pz -0.103284 0.280839 -0.205794 -0.302834 -0.217838 0.204182 2C 3px 0.187202 0.251275 0.104546 -0.198822 -0.028533 -0.044276 2C 3py 0.010268 -0.021182 -0.012286 -0.103745 -0.140157 0.214749 2C 1dz2 -0.104621 0.113676 -0.132454 -0.083780 -0.082199 0.240368 2C 1dxz 0.160615 0.143882 -0.018286 -0.108146 -0.076584 0.048506 2C 1dyz -0.151152 0.032707 -0.120294 -0.072728 -0.116579 0.322963 2C 1dx2y2 -0.112087 -0.106031 -0.002829 0.083019 0.044542 -0.045963 2C 1dxy 0.325755 0.059560 0.110008 -0.081778 -0.064394 -0.007829 2C 2dz2 -0.050856 0.247300 -0.261757 -0.216818 -0.285546 0.732581 2C 2dxz 0.091460 0.207702 -0.135043 -0.144569 -0.240097 0.452329 2C 2dyz -0.412539 0.081944 -0.260401 -0.204780 -0.312056 0.829654 2C 2dx2y2 -0.377078 -0.125106 -0.014039 0.145350 0.219255 -0.401370 2C 2dxy 0.691312 0.193946 0.270163 -0.264295 -0.114553 -0.131558 2C 1f0 -0.341252 -0.127302 -0.084925 0.170695 0.119326 0.022809 2C 1f+1 0.272901 0.014869 0.065311 -0.086999 -0.133458 0.091107 2C 1f-1 0.129841 -0.033059 0.123191 0.091146 0.127370 -0.226936 2C 1f+2 0.207545 0.152221 -0.001080 -0.100267 -0.040189 -0.052618 2C 1f-2 0.157363 -0.130269 0.190116 0.185569 0.170273 -0.482025 2C 1f+3 -0.162381 0.182740 -0.209682 -0.178992 -0.216446 0.450643 2C 1f-3 -0.069482 -0.268945 0.170838 0.233809 0.194504 -0.296951 3C 1s 0.001253 0.010066 -0.005929 0.009345 0.006873 -0.000258 3C 2s -0.000361 0.008586 -0.013477 0.005982 0.008396 -0.005734 3C 3s 0.078123 0.315237 0.169034 0.366106 0.087545 0.231730 3C 4s -0.107336 -1.015181 0.303307 -0.840317 -0.513259 -0.049552 3C 5s 0.704003 2.859029 -0.601847 3.144947 1.604590 0.983165 3C 1pz -0.005393 -0.000999 0.014079 -0.006120 -0.004396 0.008958 3C 1px 0.026239 0.013290 0.033016 0.016650 -0.010885 0.015623 3C 1py -0.001364 -0.005578 -0.061749 -0.010503 0.018450 -0.041563 3C 2pz 0.507165 1.036793 0.186457 0.978059 0.553778 0.544317 3C 2px -0.737705 0.543777 -0.436544 0.888544 -0.115677 0.657331 3C 2py -0.585022 -1.123480 -0.518713 -1.449997 -0.627988 -0.758044 3C 3pz -0.012057 0.030297 0.043421 0.180937 -0.005266 0.126466 3C 3px 0.157792 0.093115 0.207540 0.057873 0.130196 0.014732 3C 3py -0.036078 -0.317952 0.272341 -0.357922 -0.220718 -0.017702 3C 1dz2 -0.141207 -0.051835 -0.098458 -0.005555 -0.069102 -0.000336 3C 1dxz 0.173318 0.093553 0.078186 0.019279 0.108047 -0.027398 3C 1dyz -0.016366 -0.122177 -0.057263 -0.179517 -0.035129 -0.103193 3C 1dx2y2 0.071903 -0.203435 0.126117 -0.206753 -0.046926 -0.114576 3C 1dxy -0.086869 -0.110279 -0.043007 -0.085533 -0.085443 -0.031610 3C 2dz2 -0.314778 -0.119893 -0.102176 0.035202 -0.244579 0.129946 3C 2dxz 0.383609 0.212209 0.323107 0.103860 0.248126 0.061126 3C 2dyz -0.118494 -0.276202 -0.097993 -0.447525 -0.146757 -0.167451 3C 2dx2y2 0.080016 -0.490891 0.051043 -0.634261 -0.049153 -0.492868 3C 2dxy -0.012482 -0.254420 -0.086514 -0.302530 -0.141359 -0.188000 3C 1f0 0.111621 -0.048410 0.133554 -0.048426 0.047032 -0.046145 3C 1f+1 -0.140570 -0.409362 0.030028 -0.349995 -0.245459 -0.138406 3C 1f-1 -0.068622 -0.139043 -0.063341 -0.187163 -0.068328 -0.053407 3C 1f+2 0.143776 0.307796 0.092671 0.301058 0.204516 0.102650 3C 1f-2 -0.015028 0.049822 -0.065244 0.030048 -0.006002 0.013826 3C 1f+3 0.185524 -0.206301 0.182034 -0.316931 0.049183 -0.158454 3C 1f-3 0.055261 -0.098822 -0.035924 -0.226980 0.063472 -0.171783 4C 1s 0.001075 0.018377 0.000093 -0.008332 0.008880 -0.025658 4C 2s 0.004708 0.036570 0.004071 -0.012806 0.026048 -0.070779 4C 3s -0.132001 0.816978 -0.188702 -0.842127 -0.177836 -0.093088 4C 4s 0.527039 -5.041249 0.720443 4.661683 0.385611 2.223542 4C 5s 0.372948 -1.083581 0.490143 1.853468 1.340196 -1.298323 4C 1pz 0.016543 -0.076300 0.080139 0.055655 0.070652 -0.189152 4C 1px 0.006286 -0.028929 -0.009213 0.011636 0.001323 -0.047617 4C 1py 0.009062 -0.041657 0.044935 0.028534 0.033321 -0.094125 4C 2pz -0.458757 -1.372548 -1.421157 0.366261 -2.124255 3.379481 4C 2px 0.945971 1.278870 3.072226 0.999330 3.422667 0.858881 4C 2py 0.119631 -0.360254 0.318756 0.654739 0.106761 2.211890 4C 3pz -0.017704 0.716319 -0.383920 -0.467059 -0.407630 0.465165 4C 3px -0.127061 -0.165731 -0.391464 0.059109 0.107325 0.142146 4C 3py -0.061474 0.486664 -0.424900 -0.324650 -0.196300 0.269448 4C 1dz2 -0.114158 0.020122 -0.154838 -0.078950 -0.124310 -0.037419 4C 1dxz 0.194100 0.270485 0.182530 -0.096423 0.242228 -0.162873 4C 1dyz -0.025395 -0.076712 -0.016159 0.010333 -0.036162 0.102458 4C 1dx2y2 -0.004374 -0.245058 0.043623 0.174910 -0.038067 0.234528 4C 1dxy 0.181367 -0.047082 0.184879 0.107515 0.100750 0.123781 4C 2dz2 -0.016186 -0.015469 -0.412686 -0.251564 -0.242800 -1.090466 4C 2dxz 0.135389 0.939333 0.979257 -0.037798 1.298913 -0.830063 4C 2dyz 0.196189 -0.235731 0.248887 0.353143 0.340364 -0.877125 4C 2dx2y2 0.110484 -0.716531 -0.000844 0.579169 -0.314469 1.313267 4C 2dxy -0.085738 -0.139555 0.696538 0.598500 0.823131 0.426138 4C 1f0 0.165731 0.157786 0.079391 -0.147688 -0.054859 -0.081452 4C 1f+1 -0.207330 0.145671 -0.073191 -0.112949 0.096466 -0.068503 4C 1f-1 0.021042 0.082111 -0.176909 -0.146352 -0.222866 0.196100 4C 1f+2 -0.129315 -0.330637 -0.139896 0.159907 -0.129056 0.070219 4C 1f-2 -0.261856 0.035785 0.009794 0.071755 0.192323 0.217843 4C 1f+3 -0.269979 -0.160121 -0.211794 0.059799 -0.079916 0.069351 4C 1f-3 -0.124818 0.087240 -0.261918 -0.213251 -0.200092 -0.111411 5C 1s -0.002159 0.004467 -0.024174 -0.008747 0.007443 -0.016610 5C 2s -0.007864 0.002070 -0.055467 -0.029364 0.012079 -0.041094 5C 3s 0.144896 0.562202 -0.728384 0.472347 0.668616 -0.399340 5C 4s -0.511819 -2.809945 5.100281 -1.806605 -3.684009 3.068629 5C 5s -0.460304 -1.242965 0.522142 -2.131778 -1.079256 0.081175 5C 1pz -0.013151 -0.055335 0.009818 -0.046905 -0.021592 -0.045122 5C 1px -0.003087 -0.059500 -0.023677 -0.051771 -0.007871 -0.039481 5C 1py 0.026897 0.131181 0.008338 0.109332 0.044826 0.063490 5C 2pz -0.549520 -0.720280 0.200637 -0.733104 0.654078 0.489098 5C 2px 2.341376 3.066727 3.709217 4.612566 -3.266087 2.977590 5C 2py 0.134314 0.127224 -1.412277 -0.281024 -0.114793 -1.443965 5C 3pz 0.061579 0.522143 -0.218690 0.211057 0.351454 0.081489 5C 3px 0.057844 0.226764 -0.543364 0.535354 -0.100733 0.290894 5C 3py -0.081647 -0.743689 0.259929 -0.434221 -0.381579 -0.289449 5C 1dz2 -0.093612 0.000523 -0.260338 -0.102831 0.140713 -0.158469 5C 1dxz 0.123304 0.159018 -0.065899 0.103275 0.011531 -0.067923 5C 1dyz 0.094676 0.114771 -0.073647 0.055183 -0.013440 -0.049657 5C 1dx2y2 0.153243 -0.011860 0.383588 0.136185 -0.231047 0.210716 5C 1dxy -0.212111 -0.203323 -0.137190 -0.243763 0.101000 -0.063037 5C 2dz2 -0.131598 -0.099032 -0.834764 -0.396175 0.676679 -0.648264 5C 2dxz 0.167980 0.441210 -0.318671 0.375380 -0.214079 -0.260196 5C 2dyz 0.376107 0.888263 0.201876 1.082260 -0.053509 0.327357 5C 2dx2y2 0.415454 0.556897 1.649080 1.248151 -0.944431 1.383668 5C 2dxy -0.391658 -0.676246 -0.397194 -0.775846 0.861337 -0.174139 5C 1f0 0.109044 0.087149 0.074489 0.079977 -0.073599 -0.046606 5C 1f+1 -0.092623 -0.044298 -0.327478 -0.133445 0.239973 -0.188059 5C 1f-1 0.004214 0.063013 0.068133 0.157980 -0.130652 0.079301 5C 1f+2 -0.192912 -0.167674 -0.145860 -0.068920 -0.128674 -0.009399 5C 1f-2 -0.136430 -0.363508 -0.025057 -0.410981 0.123457 -0.129216 5C 1f+3 -0.169487 0.067284 -0.360535 0.066777 0.154752 -0.090129 5C 1f-3 -0.140136 -0.060656 0.105794 0.120997 -0.264867 0.243234 6C 1s -0.003521 0.021071 0.004320 -0.006017 0.016801 0.009409 6C 2s -0.009791 0.044271 0.017372 -0.021790 0.036714 0.027738 6C 3s 0.041036 0.825894 -0.286502 0.486102 0.764971 -0.164126 6C 4s 0.076244 -5.279900 0.911315 -2.064284 -4.798946 0.150460 6C 5s -0.347314 -0.953030 1.020475 -2.015640 -0.808983 0.919043 6C 1pz 0.005368 0.037254 -0.044490 0.036027 -0.005873 -0.053038 6C 1px -0.002567 0.010852 -0.064107 0.041546 -0.021956 -0.039019 6C 1py -0.014386 -0.058563 0.121107 -0.089292 0.006399 0.082217 6C 2pz 0.575710 0.273552 -0.555578 0.929638 -0.421463 0.535210 6C 2px -2.313567 1.908464 3.794442 -4.386847 5.085654 1.207442 6C 2py -0.180853 -0.967225 -0.337812 -0.086778 -0.703728 -1.064509 6C 3pz -0.017515 -0.398028 0.440706 -0.183819 -0.268420 0.249386 6C 3px -0.006116 -0.584689 -0.040538 -0.438217 0.213062 0.293811 6C 3py 0.019173 0.529819 -0.625358 0.362116 0.192955 -0.458871 6C 1dz2 -0.106398 0.215901 0.087385 -0.081327 0.229854 0.050911 6C 1dxz 0.111990 0.100465 -0.129506 0.115953 0.025689 0.023598 6C 1dyz 0.079983 0.098310 -0.074303 0.066412 0.007625 0.039621 6C 1dx2y2 0.165983 -0.324470 -0.114303 0.113545 -0.346627 -0.038803 6C 1dxy -0.208288 0.052083 0.235507 -0.243253 0.159975 0.016430 6C 2dz2 -0.171252 0.639305 0.316160 -0.343832 0.990511 0.174076 6C 2dxz 0.156672 0.369017 -0.249896 0.483457 -0.085552 0.213318 6C 2dyz 0.298166 0.205119 -0.845290 1.029086 -0.346215 -0.407389 6C 2dx2y2 0.443183 -1.079903 -0.989542 1.071264 -1.732144 -0.709071 6C 2dxy -0.408595 0.142625 0.685232 -0.861778 0.961083 -0.148300 6C 1f0 -0.113575 0.053047 0.117619 -0.102179 0.063809 -0.063595 6C 1f+1 0.107421 -0.259705 -0.144202 0.123042 -0.339959 -0.026392 6C 1f-1 -0.010791 0.033435 0.056099 -0.159543 0.167056 0.030211 6C 1f+2 0.172322 -0.051407 -0.241281 0.044166 0.070148 -0.051677 6C 1f-2 0.117660 0.119869 -0.310321 0.411363 -0.216674 -0.115673 6C 1f+3 0.187681 -0.337408 -0.081704 -0.071611 -0.210102 0.055000 6C 1f-3 0.128344 0.093337 -0.073201 -0.105036 0.343634 0.086595 7C 1s 0.004368 0.005826 -0.019468 -0.005956 0.016271 0.020171 7C 2s 0.012736 0.006721 -0.043388 -0.006742 0.045528 0.051338 7C 3s -0.062508 0.515401 -0.608851 -0.799979 -0.069514 0.439406 7C 4s -0.079229 -2.664491 4.187507 4.295263 -0.653612 -3.594148 7C 5s 0.285238 -1.034436 0.505764 1.927531 1.562666 -0.081836 7C 1pz -0.023217 0.114441 -0.009202 -0.070953 -0.118922 -0.111607 7C 1px -0.006548 0.007446 -0.026444 -0.010222 -0.015714 -0.026768 7C 1py 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0.006681 0.000086 33O 1s 0.002598 -0.002601 -0.017307 0.001286 0.018756 0.012458 33O 2s 0.015908 -0.012920 -0.076231 0.003217 0.079260 0.053191 33O 3s -0.259363 0.180528 1.054526 0.025408 -1.015609 -0.705816 33O 4s 0.771078 -0.584819 -3.295195 -0.143115 3.070952 2.140477 33O 5s 0.538434 -1.621270 -2.260046 -0.144966 2.345291 1.615013 33O 1pz -0.080437 0.007409 0.226078 0.028099 -0.219877 -0.205609 33O 1px 0.054893 -0.074203 -0.223885 0.002904 0.266857 0.164804 33O 1py -0.064663 -0.001688 0.048690 0.040872 -0.045110 -0.065432 33O 2pz 0.550658 -0.274862 -1.537049 -0.232800 1.345718 1.180330 33O 2px -0.355096 0.473135 1.648994 0.102780 -1.638639 -1.078179 33O 2py 0.319199 -0.064168 -0.284880 -0.156185 0.224773 0.308102 33O 3pz 0.008553 0.217547 -0.443269 -0.333389 0.489151 0.502816 33O 3px -0.162350 0.469716 0.764320 0.110998 -0.844560 -0.804279 33O 3py 0.012406 0.407943 0.037628 -0.075729 -0.138337 0.023758 33O 1dz2 -0.021193 -0.007438 0.017138 0.009558 0.006942 -0.001933 33O 1dxz 0.029593 -0.003603 -0.031222 -0.015855 0.012104 0.016223 33O 1dyz -0.021554 0.002497 0.006241 -0.005039 -0.010526 -0.005410 33O 1dx2y2 0.014055 0.012845 0.018516 -0.003182 -0.022048 0.000901 33O 1dxy 0.004486 0.002393 -0.009083 -0.015901 -0.002968 0.004863 33O 2dz2 0.166172 -0.033025 -0.159821 -0.068195 0.059814 0.098811 33O 2dxz -0.227869 0.109300 0.634887 0.112352 -0.539652 -0.447802 33O 2dyz 0.160131 -0.071797 -0.133629 -0.009385 0.069388 0.101174 33O 2dx2y2 0.031414 -0.054682 -0.313315 -0.043847 0.334993 0.232517 33O 2dxy -0.176360 0.024538 0.117128 0.024992 -0.055253 -0.101194 33O 1f0 -0.027405 -0.035725 0.009082 0.023941 0.047223 0.010234 33O 1f+1 0.058240 0.020221 -0.055270 -0.049737 0.008660 0.042107 33O 1f-1 -0.008579 -0.010780 0.014962 0.001741 -0.017425 -0.043185 33O 1f+2 -0.035807 0.015848 0.061071 -0.011485 -0.046189 -0.038876 33O 1f-2 0.050272 0.001992 -0.042931 -0.017665 0.036733 0.041387 33O 1f+3 0.005629 0.009826 0.016211 0.003977 -0.056860 -0.016553 33O 1f-3 0.030211 -0.003831 0.001941 -0.016959 -0.027667 0.004270 34O 1s -0.006398 0.015724 0.010746 -0.015202 0.020542 0.007703 34O 2s -0.030927 0.068804 0.047750 -0.064146 0.090324 0.029835 34O 3s 0.447934 -0.949547 -0.638145 0.806131 -1.270159 -0.337115 34O 4s -1.397427 2.934512 1.960840 -2.449810 4.079026 0.930220 34O 5s -1.040136 1.507062 2.292861 -1.897101 3.765099 0.901316 34O 1pz 0.011679 -0.023913 0.003188 -0.025222 0.025658 0.007866 34O 1px 0.145660 -0.279894 -0.199884 0.260883 -0.433587 -0.116890 34O 1py -0.055325 0.102976 0.021480 -0.019906 0.112695 0.015173 34O 2pz -0.061184 0.041055 0.006276 0.136297 -0.176564 -0.013583 34O 2px -0.996706 1.925626 1.419051 -1.603564 2.996285 0.641270 34O 2py 0.332366 -0.567970 -0.294460 0.178719 -0.658461 -0.113853 34O 3pz 0.139805 0.025285 -0.429803 0.254853 -0.211532 -0.151556 34O 3px -0.376351 0.750492 0.556867 -0.572362 1.756744 0.302951 34O 3py 0.003207 -0.199847 0.434327 -0.132589 -0.041357 0.056929 34O 1dz2 -0.026967 0.014922 0.008986 -0.013072 0.022324 0.005062 34O 1dxz 0.007545 -0.005384 0.001929 -0.008888 0.012186 0.001542 34O 1dyz -0.006584 -0.002994 0.007958 -0.016596 -0.005594 -0.007291 34O 1dx2y2 0.006309 -0.025280 -0.020691 0.015286 -0.044215 -0.000484 34O 1dxy -0.017402 0.030228 0.005492 0.010119 0.007094 -0.014139 34O 2dz2 0.168347 -0.346480 -0.229582 0.226082 -0.470182 -0.087229 34O 2dxz -0.044436 0.015250 0.057522 0.059317 -0.137032 -0.017209 34O 2dyz 0.011017 -0.001885 -0.053803 0.016449 0.001537 -0.021020 34O 2dx2y2 -0.251991 0.495038 0.307210 -0.378814 0.784816 0.147873 34O 2dxy 0.228469 -0.314691 -0.220269 0.101708 -0.249509 -0.052937 34O 1f0 -0.007435 -0.010716 -0.001488 0.030896 -0.014266 -0.018465 34O 1f+1 -0.027114 0.062794 0.027506 -0.025926 0.048750 0.007855 34O 1f-1 0.037631 -0.031730 -0.005123 -0.015450 -0.014893 -0.001901 34O 1f+2 0.006217 -0.019727 -0.006206 -0.018762 0.039830 -0.001293 34O 1f-2 0.001841 0.019799 0.010384 -0.031960 0.023284 0.025990 34O 1f+3 -0.022007 0.010286 0.049999 -0.064068 0.065610 0.030495 34O 1f-3 0.032948 -0.068767 -0.010404 -0.024949 -0.017027 0.008251 35O 1s 0.003816 0.010514 -0.005816 -0.007005 0.002487 0.011687 35O 2s 0.008229 0.048235 -0.019458 -0.031746 0.004892 0.045461 35O 3s 0.026715 -0.710882 0.181290 0.490218 0.055789 -0.537431 35O 4s -0.323395 2.339027 -0.349466 -1.640325 -0.466271 1.491636 35O 5s -0.076872 1.306996 0.444035 -1.801774 -1.278893 1.294656 35O 1pz 0.032595 -0.036814 0.055657 0.045188 -0.017581 -0.032428 35O 1px -0.028543 -0.184246 0.069346 0.175946 0.042062 -0.171964 35O 1py 0.044712 -0.089789 0.054357 0.060057 0.014221 -0.090304 35O 2pz -0.241819 0.180004 -0.132345 -0.186165 0.071965 0.193264 35O 2px -0.160557 1.426418 -0.158144 -1.258931 -0.552823 0.958103 35O 2py -0.322025 0.639551 -0.124888 -0.484029 -0.185505 0.504431 35O 3pz 0.092095 0.061397 -0.507332 -0.026604 0.073645 0.035001 35O 3px -0.094735 0.530528 -0.220067 -0.886573 -0.755276 0.588989 35O 3py -0.059613 0.308617 -0.378823 -0.518386 -0.130492 0.256602 35O 1dz2 -0.017977 0.017203 0.005091 -0.019958 -0.006587 0.017698 35O 1dxz 0.032952 -0.010731 0.001391 0.003474 0.000071 -0.002390 35O 1dyz 0.031562 -0.011782 -0.014951 -0.008474 -0.002158 0.016697 35O 1dx2y2 0.003177 -0.020023 -0.009314 0.019012 0.016824 0.000556 35O 1dxy 0.019673 -0.020315 -0.008939 0.008591 0.013950 -0.002194 35O 2dz2 0.045438 -0.239892 0.066263 0.227425 0.097556 -0.156507 35O 2dxz -0.161083 0.100619 0.025797 -0.002815 0.053864 0.027504 35O 2dyz -0.063319 0.034288 0.036703 0.006136 0.043531 0.031683 35O 2dx2y2 0.035455 0.294899 -0.091141 -0.299150 -0.189236 0.192938 35O 2dxy -0.186779 0.331060 -0.035210 -0.249362 -0.058311 0.224965 35O 1f0 -0.023448 0.018539 -0.015747 0.008282 -0.000446 0.014902 35O 1f+1 0.003559 0.007669 0.016386 -0.025033 -0.024957 0.002620 35O 1f-1 -0.026827 0.007922 0.000712 0.015831 0.045059 0.031352 35O 1f+2 0.060445 -0.021636 -0.021082 0.011723 0.010024 0.035751 35O 1f-2 0.015391 -0.008648 0.033279 0.013902 -0.056875 -0.035147 35O 1f+3 0.024106 0.021660 -0.006121 -0.021150 -0.018297 0.007232 35O 1f-3 -0.019084 0.035847 -0.024523 -0.018180 0.014547 0.046434 582 583 584 585 586 587 4.57384 4.57670 4.58084 4.58401 4.62299 4.66421 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.056418 0.003995 -0.006198 -0.008367 0.000246 0.000960 0Cu 2s -0.060525 0.005968 -0.008614 -0.010525 0.000209 0.001093 0Cu 3s -0.877323 0.064824 -0.099494 -0.132519 0.003742 0.015031 0Cu 4s 1.391028 -0.125695 0.187679 0.235045 -0.004896 -0.024593 0Cu 5s -2.327742 0.498498 -0.737628 -0.567986 -0.003916 0.034148 0Cu 6s 0.570830 -0.034950 0.086663 0.034049 -0.011931 -0.021640 0Cu 1pz 0.010884 0.008218 0.008687 -0.003427 0.001145 0.002193 0Cu 1px -0.034961 0.001227 0.004561 0.000818 0.001138 0.001065 0Cu 1py -0.008371 0.007381 -0.001459 0.003017 0.000706 0.000089 0Cu 2pz -0.046490 -0.033568 -0.035327 0.014872 -0.004589 -0.009472 0Cu 2px 0.149707 -0.004795 -0.019063 -0.005126 -0.004785 -0.004552 0Cu 2py 0.035954 -0.030095 0.005547 -0.012601 -0.003024 -0.000362 0Cu 3pz 0.110455 0.071489 0.075028 -0.037745 0.010509 0.023908 0Cu 3px -0.355874 0.010548 0.041094 0.025177 0.011424 0.011075 0Cu 3py -0.086725 0.064585 -0.012207 0.028837 0.006797 0.000595 0Cu 1dz2 0.032911 0.008562 -0.038981 -0.016552 -0.003235 0.030458 0Cu 1dxz 0.049092 0.073882 0.025653 -0.037096 -0.004441 -0.011073 0Cu 1dyz 0.012361 0.023669 0.040496 -0.015518 -0.011122 0.071357 0Cu 1dx2y2 -0.065500 -0.044464 0.073770 0.032632 -0.003910 0.006382 0Cu 1dxy -0.021112 0.049886 0.027762 0.026564 0.003066 0.029294 0Cu 2dz2 -0.072085 -0.021170 0.077458 0.038821 0.010710 -0.064671 0Cu 2dxz -0.107047 -0.152819 -0.052389 0.083770 0.008795 0.021953 0Cu 2dyz -0.029060 -0.054829 -0.092611 0.033405 0.034764 -0.154688 0Cu 2dx2y2 0.142087 0.093100 -0.154153 -0.077407 0.009278 -0.014705 0Cu 2dxy 0.046579 -0.105998 -0.061138 -0.055842 -0.002308 -0.063101 0Cu 3dz2 0.102550 0.014503 -0.150670 -0.086806 0.064292 0.218007 0Cu 3dxz 0.181638 0.270799 0.104756 -0.172546 -0.011885 -0.037219 0Cu 3dyz 0.044590 0.074030 0.138769 -0.057445 0.171729 0.555059 0Cu 3dx2y2 -0.219620 -0.157906 0.259780 0.178652 0.023921 0.070640 0Cu 3dxy -0.085952 0.190892 0.054498 0.099192 0.090444 0.219299 0Cu 4pz -0.431590 -0.548144 -0.634271 0.179960 -0.128733 -0.099593 0Cu 4px 1.243886 -0.162095 -0.143101 -0.060500 -0.070345 -0.042653 0Cu 4py 0.301897 -0.524656 0.289269 -0.193334 -0.009425 0.002867 0Cu 4dz2 -0.136493 0.007939 -0.329412 -0.070794 -0.581749 -0.633261 0Cu 4dxz -0.181996 0.580080 0.068020 -0.206171 0.156615 0.119479 0Cu 4dyz 0.078505 0.079958 0.335109 -0.062350 -1.440284 -1.707310 0Cu 4dx2y2 0.445398 -0.334329 0.703109 0.214475 -0.147556 -0.235590 0Cu 4dxy 0.154949 0.258584 0.172050 0.205822 -0.543215 -0.674900 0Cu 1f0 -0.004333 -0.003179 0.004750 0.005949 -0.011792 -0.012886 0Cu 1f+1 0.001501 0.003875 -0.009633 -0.004321 0.015694 0.011824 0Cu 1f-1 -0.000505 0.007149 0.004230 0.000888 -0.016325 -0.014056 0Cu 1f+2 0.005937 0.005019 -0.010027 -0.004499 -0.014882 -0.012361 0Cu 1f-2 0.000636 0.001366 -0.008468 0.000780 0.035062 0.033285 0Cu 1f+3 0.004369 0.010008 -0.007684 -0.010238 -0.001490 -0.001152 0Cu 1f-3 0.005453 0.004392 -0.003616 -0.001528 -0.021974 -0.019874 1Cu 1s 0.060888 0.004882 0.000078 0.016867 -0.000754 -0.001587 1Cu 2s 0.065017 0.005516 0.000179 0.021148 -0.000774 -0.001839 1Cu 3s 0.946342 0.076402 0.001350 0.267144 -0.011671 -0.024902 1Cu 4s -1.496730 -0.122708 -0.003699 -0.470464 0.017993 0.040997 1Cu 5s 2.455832 0.281255 -0.094029 1.355592 -0.020793 -0.080345 1Cu 6s -0.560105 -0.054597 0.050533 -0.134319 0.000906 0.026595 1Cu 1pz 0.010714 -0.005643 -0.010111 0.001859 -0.001254 0.002266 1Cu 1px -0.036080 -0.006694 -0.001273 0.001032 0.000021 0.001197 1Cu 1py -0.008414 -0.008567 0.002099 -0.003366 -0.000512 0.000172 1Cu 2pz -0.045805 0.022229 0.041780 -0.007255 0.005070 -0.009754 1Cu 2px 0.154435 0.028808 0.003983 -0.005066 -0.000228 -0.005123 1Cu 2py 0.036210 0.035404 -0.008604 0.013351 0.002172 -0.000718 1Cu 3pz 0.108823 -0.042904 -0.093143 0.013224 -0.011629 0.024505 1Cu 3px -0.365882 -0.072144 0.001931 0.015630 0.000913 0.012507 1Cu 3py -0.087245 -0.077513 0.020074 -0.028516 -0.004659 0.001462 1Cu 1dz2 -0.023875 -0.016163 -0.008168 0.047959 -0.005269 -0.037060 1Cu 1dxz -0.039047 0.053451 0.062375 0.038296 -0.000339 0.010609 1Cu 1dyz 0.000488 0.019838 0.051098 -0.004240 -0.020298 -0.082746 1Cu 1dx2y2 0.059008 -0.000436 0.014822 -0.096421 -0.009051 -0.006774 1Cu 1dxy 0.021641 0.067126 0.014626 -0.013561 -0.002239 -0.033608 1Cu 2dz2 0.051922 0.032233 0.010662 -0.101020 0.014630 0.077272 1Cu 2dxz 0.085322 -0.107008 -0.133272 -0.082569 0.000034 -0.020701 1Cu 2dyz 0.000164 -0.047613 -0.114095 0.010022 0.053710 0.175130 1Cu 2dx2y2 -0.127562 -0.003862 -0.024675 0.204749 0.020568 0.015107 1Cu 2dxy -0.048196 -0.142035 -0.032886 0.029239 0.008949 0.070779 1Cu 3dz2 -0.066283 -0.097864 -0.032717 0.180482 0.048828 -0.243098 1Cu 3dxz -0.140925 0.192507 0.266191 0.151396 0.004072 0.033398 1Cu 3dyz 0.005099 0.046469 0.164061 -0.022435 0.114041 -0.601874 1Cu 3dx2y2 0.187928 0.028233 0.009937 -0.372103 -0.000878 -0.073034 1Cu 3dxy 0.082025 0.228183 0.019581 -0.013415 0.060889 -0.236598 1Cu 4pz -0.399064 0.498918 0.694851 -0.140693 0.130739 -0.114153 1Cu 4px 1.232826 0.361343 0.041969 0.018801 0.029427 -0.052305 1Cu 4py 0.267658 0.498514 -0.218145 0.382935 0.004352 -0.000230 1Cu 4dz2 0.126574 -0.068457 -0.163972 0.337352 -0.520934 0.677513 1Cu 4dxz 0.169654 0.484810 0.321297 0.366261 0.147841 -0.141827 1Cu 4dyz -0.035761 0.248289 0.368723 -0.082459 -1.266980 1.805338 1Cu 4dx2y2 -0.389136 -0.028255 0.301955 -0.833857 -0.136332 0.263420 1Cu 4dxy -0.141436 0.383642 0.084363 -0.101748 -0.481865 0.719166 1Cu 1f0 -0.004731 -0.001784 0.001058 0.007323 0.010475 -0.013592 1Cu 1f+1 0.002275 0.003112 0.003586 -0.010355 -0.014225 0.012904 1Cu 1f-1 -0.000313 -0.007217 -0.003589 -0.000919 0.014163 -0.014574 1Cu 1f+2 0.006798 -0.002095 0.001044 -0.012545 0.012280 -0.012709 1Cu 1f-2 0.001345 0.001854 0.006755 -0.004884 -0.030331 0.034641 1Cu 1f+3 0.005141 -0.001205 -0.003568 -0.015497 0.000744 -0.001326 1Cu 1f-3 0.006182 -0.002250 -0.000042 -0.006874 0.018603 -0.020743 2C 1s 0.002886 0.006767 0.001964 -0.001641 -0.003205 -0.000314 2C 2s 0.000532 0.004790 0.007983 -0.001217 -0.009784 0.000235 2C 3s 0.179129 0.255160 -0.235656 -0.034528 0.289819 -0.065047 2C 4s -0.371258 -0.485392 -0.053285 -0.065300 -0.079819 0.476021 2C 5s 1.158888 2.273865 -0.677875 -0.676526 2.200588 0.074700 2C 1pz 0.018029 -0.004093 -0.051269 0.004972 0.064947 -0.024735 2C 1px 0.006985 0.035685 -0.015773 -0.008078 0.028325 0.045431 2C 1py 0.005417 0.003445 -0.014503 0.001681 0.022195 0.000122 2C 2pz 0.774754 1.408644 -0.951999 -0.544556 0.537520 0.587395 2C 2px -0.627865 0.039997 0.366100 0.106751 -0.087899 -0.325917 2C 2py 0.322623 0.925833 -0.527658 -0.382799 0.551882 0.257424 2C 3pz 0.092759 0.209893 0.067883 -0.040317 0.349008 0.020490 2C 3px 0.098836 0.053130 -0.092608 -0.078182 0.006903 -0.058553 2C 3py 0.091620 0.150969 -0.160545 -0.055088 0.365019 -0.011313 2C 1dz2 0.013882 0.133568 -0.035592 -0.046655 0.045407 0.002446 2C 1dxz 0.130381 0.067327 -0.074945 -0.056886 0.022114 0.071262 2C 1dyz 0.028263 0.150650 -0.068015 -0.033705 0.074653 0.016238 2C 1dx2y2 -0.075688 -0.062962 0.039803 0.036722 -0.003220 -0.036870 2C 1dxy 0.180007 0.056598 -0.139958 -0.056464 0.048645 0.096801 2C 2dz2 0.173493 0.452255 -0.254219 -0.155678 0.288606 0.202760 2C 2dxz 0.215087 0.172017 -0.316777 -0.136711 0.286787 -0.011888 2C 2dyz 0.022144 0.433556 -0.119489 -0.106722 0.030028 0.080890 2C 2dx2y2 -0.320763 -0.261497 0.396671 0.136931 -0.325676 -0.166894 2C 2dxy 0.372196 0.053718 -0.233994 -0.104347 -0.094717 0.087335 2C 1f0 -0.238631 -0.006866 0.140052 0.044262 0.028618 -0.011181 2C 1f+1 0.214559 0.031240 -0.218121 -0.047993 0.094445 0.020938 2C 1f-1 -0.047245 -0.102947 0.029746 0.007899 -0.033077 0.057281 2C 1f+2 0.120011 0.006993 -0.059756 -0.047206 0.017112 0.016568 2C 1f-2 -0.047515 -0.333513 0.069382 0.054244 -0.103814 -0.049481 2C 1f+3 0.090475 0.250317 -0.095912 -0.076895 0.101629 0.010443 2C 1f-3 -0.176611 -0.192468 0.120849 0.084837 -0.079399 -0.013903 3C 1s 0.000105 -0.002782 -0.004874 0.005504 0.003150 0.000281 3C 2s -0.001936 -0.003557 -0.004784 -0.001735 0.009816 0.000044 3C 3s 0.082955 -0.007516 -0.133766 0.446691 -0.298644 0.007811 3C 4s -0.010206 0.078174 0.406492 -0.327908 0.120418 0.256494 3C 5s 0.287520 -0.648027 -1.358193 2.862561 -2.227288 0.423753 3C 1pz 0.002857 0.002142 -0.001405 0.014583 -0.019824 0.010745 3C 1px 0.010352 0.008997 0.020464 -0.016558 -0.009937 -0.049244 3C 1py -0.014377 -0.012814 -0.002537 -0.058551 0.072261 -0.010548 3C 2pz 0.503174 -0.048809 -0.340444 1.363521 -0.456302 0.196228 3C 2px -0.582127 -0.487873 -0.273545 1.382421 -0.452433 0.630116 3C 2py -0.541949 0.242457 0.687125 -2.059143 0.417242 -0.406363 3C 3pz -0.008165 -0.069108 -0.086502 0.222090 -0.339605 0.016693 3C 3px 0.082573 0.108480 -0.072293 0.015516 -0.192089 0.090670 3C 3py 0.050393 0.116264 0.134284 -0.209656 0.327911 -0.021351 3C 1dz2 -0.131238 -0.045951 0.026693 -0.013193 0.017061 0.043404 3C 1dxz 0.153247 0.044352 -0.036052 0.005458 0.013828 -0.057414 3C 1dyz -0.003031 0.044913 0.069092 -0.254196 0.082358 -0.071944 3C 1dx2y2 0.068970 0.077648 0.046846 -0.240100 0.049807 -0.090197 3C 1dxy -0.101255 0.000176 0.060708 -0.130036 0.028176 0.014725 3C 2dz2 -0.286293 -0.103619 0.075479 0.094118 -0.141460 0.067484 3C 2dxz 0.397073 0.150806 -0.121251 0.245154 -0.147942 0.005707 3C 2dyz -0.073272 0.127598 0.210153 -0.533617 -0.044755 -0.075798 3C 2dx2y2 0.039602 0.157092 0.121985 -0.935478 0.471399 -0.181847 3C 2dxy -0.061768 0.059804 0.207578 -0.553677 0.158661 -0.248668 3C 1f0 0.110488 0.060969 -0.025847 -0.039732 0.009851 -0.029923 3C 1f+1 -0.148432 0.031014 0.162309 -0.415662 0.113368 -0.054660 3C 1f-1 -0.029807 0.023718 0.067197 -0.169946 0.011904 0.004646 3C 1f+2 0.150884 -0.028085 -0.199232 0.375706 -0.093073 0.046409 3C 1f-2 -0.043921 -0.002782 0.052837 -0.070173 0.010713 -0.057109 3C 1f+3 0.223869 0.154449 0.018307 -0.244962 0.050168 -0.043542 3C 1f-3 0.091711 0.064724 0.012216 -0.240471 0.127426 -0.023754 4C 1s -0.005480 -0.006582 0.019693 0.001700 -0.023154 -0.000927 4C 2s -0.015285 -0.022830 0.047084 0.006861 -0.051450 -0.004484 4C 3s 0.017760 0.288908 0.695278 -0.187414 -1.274515 0.064520 4C 4s 0.282077 -0.996092 -4.678490 0.771557 7.798638 -0.229308 4C 5s -0.512512 -1.259245 -0.361607 0.212033 1.926926 -0.086124 4C 1pz -0.060723 -0.083786 0.071847 0.024473 -0.065669 -0.006478 4C 1px 0.009946 -0.047674 0.010678 0.025053 -0.023592 -0.080689 4C 1py -0.018836 -0.064254 0.044484 0.031251 -0.040744 -0.031234 4C 2pz 1.521253 -0.889336 -3.026445 0.230202 2.532187 -1.387403 4C 2px -2.459587 6.700171 1.600927 -1.943486 1.652421 6.230961 4C 2py -0.100429 2.066077 -1.190653 -0.657489 2.182205 1.584669 4C 3pz 0.355493 0.326531 -0.417776 -0.262968 2.411007 -0.231465 4C 3px -0.100981 0.372855 0.273364 0.174003 0.554322 0.647558 4C 3py 0.162126 0.319159 -0.045757 -0.082550 1.610306 0.111366 4C 1dz2 0.051344 -0.235612 0.024289 0.055393 -0.144402 -0.225537 4C 1dxz -0.094355 0.378818 0.242033 -0.117882 -0.137450 0.340017 4C 1dyz 0.026299 0.017325 -0.061359 0.008762 0.044700 -0.019602 4C 1dx2y2 0.022710 0.054723 -0.257469 0.006043 0.358092 0.040117 4C 1dxy -0.022470 0.321860 -0.073709 -0.088964 0.234088 0.275683 4C 2dz2 0.262209 -1.489556 0.252660 0.495815 -0.856391 -1.108300 4C 2dxz -1.025995 1.586993 1.413241 -0.524156 -0.727268 1.515892 4C 2dyz -0.165096 -0.523120 0.195320 0.188384 0.036438 -0.193606 4C 2dx2y2 0.259928 0.429863 -1.107714 -0.131106 1.588204 0.241682 4C 2dxy -0.652143 1.386579 0.008591 -0.367572 0.945328 1.226559 4C 1f0 0.126262 0.017499 -0.004549 -0.052642 -0.143175 0.075129 4C 1f+1 -0.176495 0.085382 0.326287 0.015373 -0.327854 -0.019205 4C 1f-1 0.193828 -0.090029 -0.146212 -0.006644 0.007429 -0.127234 4C 1f+2 0.057317 -0.353181 -0.181423 0.167119 0.169905 -0.332817 4C 1f-2 -0.271371 0.387482 0.166533 -0.056341 0.070357 0.218904 4C 1f+3 -0.028252 -0.247618 -0.030088 0.130908 0.000470 -0.290915 4C 1f-3 0.123999 -0.353938 0.086654 0.117928 -0.347319 -0.364897 5C 1s -0.004667 -0.002766 0.001516 -0.023172 0.023321 -0.003651 5C 2s -0.012753 -0.004019 0.007707 -0.063660 0.051711 -0.010334 5C 3s -0.068711 -0.364372 -0.293067 -0.191750 1.281907 -0.037596 5C 4s 0.731517 1.949238 1.398394 2.473969 -7.842981 0.428492 5C 5s 0.078447 0.594393 1.107103 -1.101531 -1.903408 0.018318 5C 1pz -0.026734 0.007382 0.025156 -0.088704 0.033028 -0.042201 5C 1px 0.006446 0.004353 0.004025 -0.029623 0.023095 0.059142 5C 1py 0.035330 -0.016798 -0.035378 0.183199 -0.067053 0.047890 5C 2pz 1.038697 0.221687 -1.216825 3.289856 -1.828159 2.392145 5C 2px -1.643616 -0.069288 3.233627 -3.092967 -0.812685 -5.775353 5C 2py -1.074925 -0.282471 0.922664 -4.168269 2.896992 -1.957148 5C 3pz 0.012021 -0.000845 -0.160612 0.245352 -1.413828 0.335097 5C 3px -0.086361 -0.245519 0.255689 0.346772 -0.941877 -0.594997 5C 3py -0.025841 0.031542 0.205225 -0.529801 2.430083 -0.355501 5C 1dz2 -0.034626 -0.046423 -0.073683 -0.056571 0.211561 0.098241 5C 1dxz -0.036746 -0.049157 0.081860 -0.287655 0.241482 -0.213453 5C 1dyz -0.043859 -0.014456 0.101262 -0.267965 0.151762 -0.176176 5C 1dx2y2 0.026404 0.079050 0.138311 0.014353 -0.273455 -0.177669 5C 1dxy 0.052089 -0.004275 -0.194130 0.318371 -0.128262 0.360336 5C 2dz2 0.193178 -0.158213 -0.441572 -0.013756 0.843507 0.471339 5C 2dxz -0.604895 -0.120630 0.541914 -1.558119 1.042745 -0.990118 5C 2dyz -0.248807 -0.245546 0.184180 -0.185544 0.483648 -0.661666 5C 2dx2y2 -0.122106 0.112660 0.491382 0.712327 -1.456959 -0.672755 5C 2dxy 0.772613 0.106287 -0.998678 2.053559 -0.605345 1.729081 5C 1f0 -0.069844 0.001389 0.129004 -0.420017 0.202711 -0.326022 5C 1f+1 0.048856 -0.050317 -0.176635 0.129317 0.204937 0.253135 5C 1f-1 -0.139951 -0.031606 0.100038 -0.068115 0.003183 -0.116558 5C 1f+2 -0.187100 -0.033667 0.070258 -0.051646 0.011639 0.100884 5C 1f-2 0.226738 0.093485 -0.203741 0.309355 -0.201820 0.382636 5C 1f+3 -0.097276 -0.137278 -0.105452 0.165771 0.209744 0.231848 5C 1f-3 -0.170171 -0.011528 0.133085 0.153646 -0.322518 0.028655 6C 1s 0.008319 -0.019291 0.014200 0.007770 0.023721 0.001426 6C 2s 0.022496 -0.048787 0.043028 0.021287 0.052939 0.005522 6C 3s 0.075130 -0.503079 -0.214916 0.046832 1.280009 -0.060947 6C 4s -0.969838 3.755111 0.157382 -0.792831 -7.860171 0.194425 6C 5s 0.103524 -0.012294 1.677028 0.111220 -1.884139 0.073653 6C 1pz -0.033160 0.050618 -0.072461 -0.027225 -0.037445 -0.039717 6C 1px 0.003469 0.031616 -0.020622 -0.009665 -0.018252 0.060388 6C 1py 0.049282 -0.102092 0.147133 0.068111 0.073077 0.042884 6C 2pz 1.371198 -1.649121 2.867003 0.628371 2.067829 2.240396 6C 2px -1.781090 -0.403822 -4.380140 0.529927 0.249516 -5.787929 6C 2py -1.556895 2.592203 -3.202228 -1.158020 -3.101607 -1.753822 6C 3pz 0.038234 -0.135075 0.250644 -0.048324 1.437792 0.193100 6C 3px -0.084856 -0.139819 0.058739 0.441732 0.905870 -0.683967 6C 3py -0.085408 0.324754 -0.436993 -0.032623 -2.457849 -0.126588 6C 1dz2 0.051189 -0.138181 -0.038502 0.044637 0.201530 -0.116144 6C 1dxz 0.069517 -0.171031 0.228326 0.050569 0.262477 0.193798 6C 1dyz 0.070464 -0.132220 0.237170 0.046757 0.170438 0.159183 6C 1dx2y2 -0.047086 0.174942 0.122300 -0.049719 -0.254168 0.195778 6C 1dxy -0.081010 0.069376 -0.346895 -0.022968 -0.166116 -0.349915 6C 2dz2 -0.165016 -0.445531 -0.371375 0.162432 0.801336 -0.525703 6C 2dxz 0.768961 -0.810597 1.320867 0.311599 1.134504 0.904749 6C 2dyz 0.233141 -0.040163 0.181623 -0.151433 0.543453 0.615707 6C 2dx2y2 -0.028088 1.073760 -0.011144 -0.517548 -1.393048 0.784670 6C 2dxy -0.964380 0.794388 -1.999232 -0.294791 -0.786322 -1.669982 6C 1f0 -0.106982 0.182627 -0.360342 -0.112000 -0.239062 -0.310205 6C 1f+1 0.048094 0.081509 0.232163 -0.016425 -0.176868 0.267183 6C 1f-1 -0.141466 0.007341 -0.099860 0.041725 -0.011137 -0.114690 6C 1f+2 -0.201237 0.071172 -0.069051 0.033674 0.002850 0.097365 6C 1f-2 0.253877 -0.112095 0.316132 -0.025916 0.236193 0.364283 6C 1f+3 -0.096247 0.083571 0.230917 0.085049 -0.181776 0.245356 6C 1f-3 -0.154391 -0.155440 0.004075 0.145090 0.330730 0.007229 7C 1s 0.008148 -0.007242 0.005481 -0.017555 -0.023337 0.003444 7C 2s 0.020343 -0.023926 0.007586 -0.047623 -0.051829 0.010472 7C 3s 0.152675 0.234532 0.654157 -0.185131 -1.275393 0.019651 7C 4s -1.246163 -0.664748 -3.509314 2.048366 7.811380 -0.343767 7C 5s 0.207879 -1.136557 -0.954140 -0.735455 1.916004 0.039061 7C 1pz -0.048438 0.088217 0.030285 0.113791 0.067246 -0.019260 7C 1px 0.012626 0.037211 0.026346 0.048717 0.017984 -0.084354 7C 1py -0.012495 0.050135 0.026612 0.084474 0.039771 -0.039201 7C 2pz 1.766438 0.336487 1.555880 -1.554983 -2.709638 -1.108635 7C 2px -2.402189 -5.179357 -3.654459 -3.214455 -1.082180 6.397014 7C 2py 0.067260 -1.757036 -0.498294 -2.197129 -2.065652 1.831922 7C 3pz 0.205251 -0.123525 -0.085380 -0.627980 -2.437911 0.018816 7C 3px -0.130435 -0.430102 -0.139884 0.127253 -0.485294 0.699933 7C 3py 0.036453 -0.224170 -0.145674 -0.248835 -1.598393 0.283059 7C 1dz2 -0.026779 -0.178016 -0.071323 -0.157854 -0.126460 0.237098 7C 1dxz 0.119022 0.255483 0.283807 0.088991 -0.166425 -0.329895 7C 1dyz -0.026031 0.031288 -0.022027 0.049575 0.046264 0.011844 7C 1dx2y2 -0.070910 0.061610 -0.121697 0.190670 0.355101 -0.071415 7C 1dxy -0.005020 0.240084 0.096794 0.254462 0.214614 -0.298657 7C 2dz2 -0.219790 -1.238824 -0.657133 -1.185756 -0.763023 1.218552 7C 2dxz 1.140740 1.142844 1.361390 0.081294 -0.890462 -1.438435 7C 2dyz 0.117213 -0.515068 -0.298225 -0.538822 0.037390 0.224115 7C 2dx2y2 -0.421411 0.420683 -0.296788 1.032002 1.579734 -0.391401 7C 2dxy 0.565041 1.110440 0.538326 0.852871 0.831880 -1.305298 7C 1f0 0.112483 0.038679 -0.039742 -0.054168 0.141237 0.068154 7C 1f+1 -0.232404 -0.130386 -0.193927 0.185270 0.335125 -0.041358 7C 1f-1 0.176607 0.064536 0.049320 -0.070721 -0.024295 -0.118936 7C 1f+2 0.096814 0.226366 0.298260 0.154895 -0.195122 -0.326685 7C 1f-2 -0.287262 -0.388928 -0.234789 -0.105335 -0.043099 0.225974 7C 1f+3 -0.025689 0.124489 0.153767 0.177502 -0.021863 -0.291501 7C 1f-3 0.075931 0.259754 0.101969 0.289433 0.315841 -0.393739 8C 1s -0.000412 0.000378 -0.007760 -0.000624 0.003022 -0.000157 8C 2s 0.002228 -0.005933 -0.003641 0.001964 0.009735 -0.000631 8C 3s -0.108890 0.296951 -0.364468 -0.097324 -0.302600 0.038778 8C 4s -0.074614 -0.110216 0.484675 -0.157561 0.102730 -0.361262 8C 5s -0.593033 1.232905 -2.878106 -0.639891 -2.292543 -0.129177 8C 1pz 0.001688 -0.010640 0.008550 0.002961 0.020668 0.008258 8C 1px 0.007966 -0.011769 -0.028949 0.000999 0.005299 -0.050318 8C 1py -0.017001 0.053960 -0.029404 -0.018439 -0.073335 -0.002708 8C 2pz 0.660060 -0.865870 1.107802 0.444860 0.481448 0.161013 8C 2px -0.445909 -0.455221 1.216801 0.645458 0.540221 0.593338 8C 2py -0.828050 1.104718 -1.846600 -0.645752 -0.468294 -0.378257 8C 3pz 0.031428 -0.090228 0.205700 0.068806 0.346018 -0.015849 8C 3px 0.104222 -0.102054 0.029444 -0.100837 0.190675 0.070890 8C 3py 0.024521 0.015241 -0.256475 -0.052585 -0.333337 0.020793 8C 1dz2 0.134754 -0.051150 0.009226 -0.028189 0.009902 -0.043687 8C 1dxz -0.158832 0.039957 -0.011734 0.036396 0.023749 0.057812 8C 1dyz 0.031689 -0.125074 0.224043 0.092326 0.092854 0.064768 8C 1dx2y2 -0.051389 -0.093694 0.206625 0.109681 0.063208 0.084332 8C 1dxy 0.115957 -0.079687 0.122726 0.023930 0.026104 -0.017228 8C 2dz2 0.279962 -0.007193 -0.034323 -0.120649 -0.155859 -0.052309 8C 2dxz -0.445445 0.281022 -0.185258 0.029618 -0.135620 0.010043 8C 2dyz 0.147891 -0.221771 0.527572 0.185548 -0.030829 0.082386 8C 2dx2y2 0.057874 -0.507844 0.710173 0.405121 0.499418 0.140928 8C 2dxy 0.133149 -0.277363 0.518701 0.147156 0.190523 0.236166 8C 1f0 0.105247 -0.010014 -0.035752 -0.061049 -0.019354 -0.033633 8C 1f+1 -0.182799 0.231285 -0.372822 -0.093513 -0.117956 -0.036063 8C 1f-1 -0.052061 0.092574 -0.167727 -0.047213 -0.013833 0.009903 8C 1f+2 0.187080 -0.201460 0.388068 0.054803 0.101931 0.027558 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0.226191 -0.068807 -0.293225 0.351778 34O 2dxz 0.133854 0.018664 0.094036 -0.061118 -0.044112 0.011805 34O 2dyz 0.012527 0.006588 -0.011005 0.015843 -0.029753 0.038069 34O 2dx2y2 -0.078733 -0.278077 -0.353800 0.150108 0.447252 -0.519941 34O 2dxy -0.107618 0.157920 0.126840 0.032105 -0.189705 0.283149 34O 1f0 0.046656 0.009755 -0.010378 0.000333 0.006038 -0.030226 34O 1f+1 0.022427 -0.044506 -0.014363 0.009298 0.040406 -0.033130 34O 1f-1 -0.022849 -0.007750 -0.022470 0.006706 -0.016183 -0.003784 34O 1f+2 -0.018800 0.017187 -0.034250 0.016251 0.000508 -0.032470 34O 1f-2 0.014898 -0.043372 0.053883 0.027937 0.026033 0.029667 34O 1f+3 -0.026737 -0.025045 -0.009368 0.017982 0.035611 -0.038820 34O 1f-3 -0.052865 0.034838 0.000767 0.007790 -0.034910 0.017856 35O 1s -0.004638 -0.017730 -0.005895 -0.016039 -0.013113 0.013706 35O 2s -0.017322 -0.076665 -0.026847 -0.071114 -0.058147 0.065533 35O 3s 0.202029 1.012819 0.366418 0.977707 0.848465 -1.002363 35O 4s -0.591892 -3.159073 -1.259348 -3.062496 -2.623560 3.366175 35O 5s -1.422373 -2.830103 -1.056502 -2.645556 -3.754919 3.404136 35O 1pz -0.068354 0.014534 -0.010150 0.047087 0.089961 -0.064167 35O 1px 0.083404 0.320813 0.107755 0.270678 0.280177 -0.284907 35O 1py -0.029325 0.138210 0.022949 0.161486 0.166927 -0.156072 35O 2pz 0.233279 -0.137585 0.014799 -0.355671 -0.477343 0.413211 35O 2px -0.563577 -2.058437 -0.771856 -1.910014 -1.968260 2.288286 35O 2py -0.011769 -0.908866 -0.260669 -1.065061 -1.072575 1.171342 35O 3pz 0.234162 0.208181 0.289537 0.284372 0.293246 -0.429465 35O 3px -0.391318 -1.108045 -0.340406 -0.869388 -1.679059 1.858014 35O 3py -0.029002 -0.288266 -0.047413 -0.069585 -0.491042 0.439290 35O 1dz2 -0.016325 -0.012994 -0.000376 -0.008816 -0.028314 0.015733 35O 1dxz -0.016314 -0.011012 -0.007457 0.007047 0.013206 -0.005596 35O 1dyz -0.028286 0.007491 0.014813 0.004287 -0.013230 -0.009514 35O 1dx2y2 0.016192 0.023543 0.012071 0.017837 0.014166 -0.028730 35O 1dxy -0.000615 0.021459 0.005682 0.033317 0.018967 -0.031404 35O 2dz2 0.055909 0.324165 0.110240 0.301570 0.340544 -0.378389 35O 2dxz 0.115952 -0.031510 0.012956 -0.205304 -0.128966 0.181593 35O 2dyz 0.027238 -0.039479 -0.009934 -0.136704 -0.102690 0.139557 35O 2dx2y2 -0.156671 -0.395342 -0.117743 -0.314180 -0.401058 0.429559 35O 2dxy -0.012543 -0.425432 -0.142491 -0.495547 -0.510557 0.584543 35O 1f0 0.029405 0.011616 0.030734 -0.026340 -0.018758 0.006275 35O 1f+1 -0.015015 -0.040405 -0.024435 -0.024194 -0.035563 0.061203 35O 1f-1 -0.009653 -0.018811 0.001821 -0.044846 -0.015426 -0.016647 35O 1f+2 -0.030370 -0.055644 -0.018055 -0.013913 0.000834 -0.010236 35O 1f-2 -0.047675 0.002233 -0.009008 0.041620 0.042235 -0.008449 35O 1f+3 -0.043690 -0.036474 -0.016723 -0.004768 -0.000736 0.005876 35O 1f-3 0.019384 -0.058118 -0.002896 -0.076151 -0.070362 0.061043 588 589 590 591 592 593 4.79857 4.80164 4.84081 4.88920 5.14075 5.14557 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.001540 0.001633 0.032372 -0.001059 -0.004945 0.001161 0Cu 2s 0.001941 0.002066 0.041033 -0.001371 -0.007062 0.002624 0Cu 3s 0.024435 0.025915 0.514285 -0.016874 -0.079861 0.020307 0Cu 4s -0.041752 -0.044563 -0.855605 0.028097 0.141520 -0.048572 0Cu 5s 0.092727 0.104841 1.688142 -0.046802 -0.429101 0.209948 0Cu 6s -0.053982 -0.052734 -0.105339 0.000057 0.180763 -0.156716 0Cu 1pz -0.003228 0.004382 -0.003904 0.000802 0.000901 0.000642 0Cu 1px 0.000721 0.002524 0.012238 -0.000396 -0.002832 -0.001237 0Cu 1py -0.004935 -0.002958 0.002951 -0.000340 -0.001814 0.001491 0Cu 2pz 0.015849 -0.020139 0.017041 -0.003366 -0.004151 -0.002485 0Cu 2px -0.002720 -0.011638 -0.053359 0.001771 0.013245 0.004714 0Cu 2py 0.022630 0.014688 -0.012690 0.001409 0.008571 -0.006624 0Cu 3pz -0.056559 0.059637 -0.042278 0.006945 0.011862 0.003918 0Cu 3px 0.003203 0.035452 0.131660 -0.004862 -0.039449 -0.007334 0Cu 3py -0.066830 -0.053582 0.029108 -0.002771 -0.026905 0.017477 0Cu 1dz2 0.018875 -0.015070 0.026454 0.035713 -0.016746 0.018135 0Cu 1dxz -0.032176 0.019026 0.034682 -0.019715 -0.014711 0.013959 0Cu 1dyz 0.004876 0.011621 0.010506 0.118713 -0.013893 0.015720 0Cu 1dx2y2 0.001320 0.021167 -0.051191 0.005826 0.015656 -0.016041 0Cu 1dxy -0.024311 -0.027122 -0.015111 0.043593 0.036783 -0.038336 0Cu 2dz2 -0.044747 0.034960 -0.066075 -0.093167 0.038481 -0.044331 0Cu 2dxz 0.075388 -0.044163 -0.085828 0.045105 0.036274 -0.037705 0Cu 2dyz -0.011832 -0.026744 -0.026384 -0.295919 0.030440 -0.035946 0Cu 2dx2y2 -0.002722 -0.049234 0.126681 -0.019062 -0.040736 0.046486 0Cu 2dxy 0.056613 0.065110 0.039303 -0.110262 -0.079974 0.085415 0Cu 3dz2 0.093448 -0.063342 0.166986 0.230533 -0.064394 0.087984 0Cu 3dxz -0.138070 0.075138 0.211545 -0.081562 -0.074943 0.092123 0Cu 3dyz 0.038222 0.029175 0.067065 0.666010 -0.041446 0.058757 0Cu 3dx2y2 -0.000639 0.081201 -0.312296 0.067639 0.095046 -0.125398 0Cu 3dxy -0.089743 -0.136350 -0.114806 0.257616 0.101866 -0.124948 0Cu 4pz 0.389362 -0.293367 0.089943 -0.002163 -0.040975 0.008460 0Cu 4px 0.026510 -0.194967 -0.266150 0.014126 0.145837 0.001840 0Cu 4py 0.334943 0.373232 -0.009869 -0.001356 0.169136 -0.097422 0Cu 4dz2 -0.053298 0.079756 0.039684 -0.116424 -0.059301 0.085962 0Cu 4dxz 0.090728 0.005823 0.041947 0.003658 -0.138244 0.173897 0Cu 4dyz -0.125500 0.079353 0.005929 -0.369333 0.032500 -0.032749 0Cu 4dx2y2 -0.057707 -0.081498 -0.051202 -0.054607 0.156626 -0.209404 0Cu 4dxy -0.035053 0.054263 -0.050648 -0.144176 -0.034583 -0.009039 0Cu 1f0 -0.002238 -0.015464 -0.014499 -0.005017 -0.006511 -0.002794 0Cu 1f+1 0.003775 -0.001405 0.011116 0.005775 -0.001631 0.008217 0Cu 1f-1 -0.026626 0.000073 0.000142 -0.009786 -0.009235 0.008652 0Cu 1f+2 0.006278 -0.019222 0.016197 -0.006130 0.000540 0.011231 0Cu 1f-2 -0.009258 -0.012629 0.006218 0.019040 -0.010452 0.013767 0Cu 1f+3 -0.001165 0.009230 0.019875 -0.001587 0.006898 0.005382 0Cu 1f-3 -0.001308 0.004311 0.012687 -0.010830 -0.003130 0.010243 1Cu 1s -0.001467 -0.001502 0.033949 -0.000954 -0.005162 -0.001383 1Cu 2s -0.001836 -0.001887 0.042474 -0.001212 -0.007232 -0.002850 1Cu 3s -0.023257 -0.023816 0.538442 -0.015164 -0.083159 -0.023743 1Cu 4s 0.039744 0.040989 -0.892222 0.025016 0.146204 0.053932 1Cu 5s -0.091883 -0.096961 1.742152 -0.040985 -0.434122 -0.221044 1Cu 6s 0.056039 0.052101 -0.108183 -0.000241 0.177959 0.161581 1Cu 1pz -0.003244 0.004470 0.004047 -0.000822 -0.000954 0.000620 1Cu 1px 0.000656 0.002506 -0.012664 0.000460 0.002891 -0.001244 1Cu 1py -0.004991 -0.003072 -0.003009 0.000336 0.001844 0.001641 1Cu 2pz 0.015976 -0.020555 -0.017653 0.003442 0.004379 -0.002382 1Cu 2px -0.002433 -0.011580 0.055177 -0.002046 -0.013480 0.004707 1Cu 2py 0.022920 0.015218 0.012912 -0.001386 -0.008675 -0.007269 1Cu 3pz -0.056839 0.060607 0.043683 -0.007062 -0.012433 0.003620 1Cu 3px 0.002511 0.035281 -0.135692 0.005502 0.039899 -0.007062 1Cu 3py -0.067464 -0.054768 -0.029415 0.002703 0.026774 0.018839 1Cu 1dz2 -0.019022 0.015483 0.028246 0.040736 -0.017006 -0.019161 1Cu 1dxz 0.032552 -0.019203 0.036820 -0.020372 -0.014746 -0.014872 1Cu 1dyz -0.005161 -0.011545 0.011446 0.130297 -0.014661 -0.017056 1Cu 1dx2y2 -0.001412 -0.021512 -0.054172 0.007586 0.015303 0.016604 1Cu 1dxy 0.024345 0.027664 -0.016502 0.048237 0.036852 0.039672 1Cu 2dz2 0.044784 -0.035703 -0.069413 -0.102773 0.038828 0.046389 1Cu 2dxz -0.075932 0.044237 -0.089742 0.046143 0.036017 0.039565 1Cu 2dyz 0.012245 0.026511 -0.028201 -0.317305 0.032030 0.038707 1Cu 2dx2y2 0.002986 0.049860 0.132074 -0.022439 -0.039499 -0.047496 1Cu 2dxy -0.056451 -0.065877 0.041984 -0.118865 -0.079818 -0.088034 1Cu 3dz2 -0.092338 0.064464 0.171103 0.244655 -0.064752 -0.090917 1Cu 3dxz 0.137527 -0.074147 0.217306 -0.082189 -0.073670 -0.094593 1Cu 3dyz -0.038712 -0.028138 0.067499 0.695015 -0.044340 -0.063000 1Cu 3dx2y2 -0.000276 -0.082134 -0.320447 0.072148 0.092051 0.126664 1Cu 3dxy 0.088090 0.136277 -0.119786 0.269153 0.101150 0.127562 1Cu 4pz 0.377150 -0.293215 -0.094219 0.002877 0.044546 0.010414 1Cu 4px 0.024791 -0.193119 0.277713 -0.017315 -0.146322 0.001164 1Cu 4py 0.327503 0.371186 0.008995 0.001296 -0.165972 -0.102712 1Cu 4dz2 0.058381 -0.080485 0.050167 -0.112974 -0.055013 -0.083674 1Cu 4dxz -0.098625 -0.004760 0.051039 0.001917 -0.140008 -0.179102 1Cu 4dyz 0.131130 -0.079255 0.017763 -0.356137 0.037221 0.038432 1Cu 4dx2y2 0.060619 0.081481 -0.065390 -0.052153 0.155972 0.213441 1Cu 4dxy 0.033762 -0.055242 -0.053082 -0.139335 -0.030210 0.010240 1Cu 1f0 -0.001874 -0.014270 0.014191 0.004826 0.005704 -0.003065 1Cu 1f+1 0.003883 -0.001375 -0.010897 -0.005577 0.001406 0.007907 1Cu 1f-1 -0.024587 0.000118 -0.000259 0.009386 0.007704 0.007666 1Cu 1f+2 0.005462 -0.018014 -0.016026 0.005885 -0.000810 0.010370 1Cu 1f-2 -0.008554 -0.011705 -0.005813 -0.018204 0.009191 0.012902 1Cu 1f+3 -0.001111 0.008373 -0.019655 0.001569 -0.006443 0.005076 1Cu 1f-3 -0.001215 0.004251 -0.012622 0.010435 0.002570 0.009742 2C 1s 0.023826 -0.001461 -0.016927 -0.012479 0.001082 -0.000144 2C 2s 0.004649 -0.000258 -0.003834 0.002546 0.000790 -0.000849 2C 3s 2.406803 -0.184902 -1.700492 -1.694045 0.078174 0.071645 2C 4s -12.258520 0.957685 8.646333 8.557927 -0.451697 -0.312536 2C 5s 4.317665 0.054921 -2.779850 0.642501 0.031403 -0.013725 2C 1pz 0.267532 -0.026189 -0.182484 -0.213548 0.007328 0.014059 2C 1px 0.047139 -0.006948 -0.030907 -0.037742 -0.002984 0.007944 2C 1py 0.191779 -0.016846 -0.133006 -0.144626 0.005329 0.008264 2C 2pz -5.711534 0.510366 4.035328 4.249805 -0.237702 -0.194402 2C 2px -1.002336 0.101231 0.711851 0.765981 -0.017501 -0.066508 2C 2py -3.983413 0.355838 2.839266 2.844002 -0.156707 -0.087602 2C 3pz 0.197219 0.071597 -0.062215 0.675400 -0.036552 -0.012309 2C 3px -0.006934 0.042087 0.032299 0.173973 0.020264 -0.009186 2C 3py 0.248722 0.003975 -0.176033 0.311593 -0.013397 -0.022693 2C 1dz2 -0.260744 0.023851 0.197971 0.183242 -0.005904 -0.007732 2C 1dxz -0.114362 0.008916 0.086842 0.080753 -0.011842 0.003544 2C 1dyz -0.355441 0.032506 0.268207 0.274234 -0.015923 -0.006071 2C 1dx2y2 0.097139 -0.013974 -0.073686 -0.077994 0.004639 0.001381 2C 1dxy -0.070276 0.001480 0.051670 0.058648 -0.012097 0.003065 2C 2dz2 -1.385398 0.136314 0.975340 1.002807 -0.065775 -0.025620 2C 2dxz -0.685925 0.074728 0.479886 0.475701 -0.013469 -0.016629 2C 2dyz -1.807030 0.155802 1.279558 1.319822 -0.074958 -0.079439 2C 2dx2y2 0.640812 -0.037973 -0.451762 -0.439427 0.036403 -0.002043 2C 2dxy -0.295883 0.032680 0.201946 0.238271 -0.000807 -0.031434 2C 1f0 -0.230717 0.016226 0.164274 0.149321 -0.005482 0.001501 2C 1f+1 -0.101652 0.007322 0.078130 0.102120 -0.009430 -0.010060 2C 1f-1 -0.856265 0.059995 0.599891 0.542304 -0.029498 -0.011208 2C 1f+2 0.303701 -0.017235 -0.222160 -0.216311 0.013610 0.010485 2C 1f-2 -0.548772 0.031878 0.373895 0.320736 -0.010459 -0.010837 2C 1f+3 0.164424 0.001879 -0.105699 -0.077387 0.004229 0.001393 2C 1f-3 -0.219841 -0.000664 0.154124 0.138970 -0.008552 -0.002727 3C 1s -0.001478 -0.023922 -0.015771 0.013769 0.000967 -0.000042 3C 2s -0.000330 -0.004729 -0.003972 -0.002236 0.000582 0.001026 3C 3s -0.179520 -2.414122 -1.550214 1.825034 0.077561 -0.111172 3C 4s 0.945965 12.309340 7.889819 -9.233646 -0.428029 0.509298 3C 5s 0.083385 -4.327484 -2.785949 -0.411632 0.025548 -0.223459 3C 1pz -0.013661 -0.172490 -0.107582 0.138234 0.002723 -0.010224 3C 1px -0.012208 -0.109941 -0.068714 0.091191 0.009966 -0.001550 3C 1py 0.025260 0.264102 0.160787 -0.223833 -0.005271 0.019090 3C 2pz 0.311275 3.565876 2.304237 -2.726447 -0.107343 0.132226 3C 2px 0.232640 2.326814 1.489776 -1.800284 -0.157801 0.053488 3C 2py -0.508305 -5.654422 -3.609770 4.508838 0.204482 -0.272747 3C 3pz -0.001235 -0.225941 -0.173826 -0.260348 -0.006071 -0.014135 3C 3px 0.021107 -0.136680 -0.110348 -0.186694 -0.028360 -0.004814 3C 3py -0.080890 0.179364 0.093331 0.675323 0.028786 0.006371 3C 1dz2 -0.000871 -0.087546 -0.060631 0.061460 -0.003548 -0.000062 3C 1dxz 0.010460 0.115668 0.080157 -0.094041 0.003917 0.008489 3C 1dyz -0.030663 -0.316995 -0.216053 0.264107 0.021170 -0.006098 3C 1dx2y2 -0.027302 -0.244982 -0.168383 0.188145 0.018184 0.001386 3C 1dxy -0.015921 -0.208524 -0.143813 0.166573 -0.003185 -0.009628 3C 2dz2 -0.048036 -0.357423 -0.226481 0.297285 -0.005404 -0.031651 3C 2dxz 0.048065 0.685091 0.444176 -0.510346 -0.009639 0.023654 3C 2dyz -0.131238 -1.570738 -1.004248 1.239707 0.054072 -0.105612 3C 2dx2y2 -0.138227 -1.392082 -0.885103 1.054530 0.052858 -0.031323 3C 2dxy -0.110008 -1.109298 -0.707446 0.864095 0.075218 -0.033348 3C 1f0 -0.039529 -0.441360 -0.281472 0.297745 0.013870 -0.008898 3C 1f+1 -0.001750 0.261104 0.164447 -0.164646 -0.008840 0.017699 3C 1f-1 0.006902 0.124984 0.074709 -0.066196 0.000691 -0.005097 3C 1f+2 -0.044654 -0.775220 -0.491488 0.508215 0.025879 -0.023372 3C 1f-2 -0.023464 -0.338292 -0.225332 0.260492 0.014395 -0.011919 3C 1f+3 0.029289 0.522181 0.339179 -0.367023 -0.010442 0.017097 3C 1f-3 -0.009138 -0.077102 -0.054596 0.091888 0.010754 -0.006241 4C 1s -0.011095 0.000845 0.012297 0.005727 -0.001761 -0.000948 4C 2s 0.004488 -0.000704 0.006323 -0.007547 -0.002898 -0.000463 4C 3s -1.966884 0.236874 1.459865 1.641351 0.010435 -0.149559 4C 4s 9.791350 -1.148410 -7.421481 -8.020930 -0.016009 0.801485 4C 5s -1.538240 -0.036965 0.967845 1.316105 -0.105336 0.114532 4C 1pz 0.330577 -0.024869 -0.248718 -0.200600 0.023867 0.015357 4C 1px 0.056486 -0.000364 -0.047158 -0.037835 0.011730 -0.025463 4C 1py 0.212473 -0.020334 -0.155924 -0.130683 0.017456 -0.003803 4C 2pz -6.403713 0.475911 4.329396 4.062797 -0.267501 -0.181694 4C 2px -0.871757 -0.066558 0.719417 0.713972 -0.329679 0.395259 4C 2py -3.996614 0.273439 2.724176 2.592913 -0.279672 0.064385 4C 3pz 0.541019 0.143560 -0.101155 2.961184 -0.098609 0.021712 4C 3px 0.127594 -0.048687 -0.014150 0.541297 -0.082559 -0.008066 4C 3py 0.360737 0.137143 -0.042325 2.014427 -0.082374 0.029029 4C 1dz2 0.206207 -0.009448 -0.151556 -0.139507 0.016782 -0.007666 4C 1dxz 0.088503 -0.004225 -0.042698 -0.022722 -0.008856 -0.000987 4C 1dyz 0.364348 -0.025580 -0.275915 -0.266848 0.013259 0.001035 4C 1dx2y2 -0.075681 -0.014763 0.024773 -0.002399 -0.000127 0.024890 4C 1dxy 0.094791 -0.020188 -0.082708 -0.091817 -0.013981 0.013603 4C 2dz2 1.570049 -0.102121 -1.072032 -1.133042 0.106997 -0.053271 4C 2dxz 0.829911 -0.065433 -0.464167 -0.532997 0.012806 0.067816 4C 2dyz 2.294286 -0.220270 -1.624736 -1.650300 0.085574 0.091964 4C 2dx2y2 -0.685178 0.030123 0.360138 0.499908 -0.070955 0.055180 4C 2dxy 0.515735 -0.083902 -0.398452 -0.330310 -0.047611 0.139494 4C 1f0 -0.121258 0.008741 0.118443 0.118475 -0.014404 -0.004276 4C 1f+1 -0.159390 0.012804 0.178119 0.160122 0.000058 -0.025239 4C 1f-1 -0.678062 0.064911 0.501127 0.487881 -0.026819 -0.027833 4C 1f+2 0.309962 -0.024870 -0.279119 -0.276469 0.024770 -0.003441 4C 1f-2 -0.199147 0.029138 0.155931 0.148552 -0.011248 0.007359 4C 1f+3 -0.131204 0.000804 0.076928 0.067667 0.016965 -0.016012 4C 1f-3 -0.044380 0.033285 0.079603 0.070495 0.014787 -0.055253 5C 1s 0.000635 0.011197 0.011855 -0.006610 -0.002144 0.000862 5C 2s -0.001158 -0.004436 0.007136 0.007270 -0.003387 0.000106 5C 3s 0.220120 1.975591 1.312633 -1.760705 -0.015272 0.164832 5C 4s -1.050660 -9.842014 -6.709266 8.626105 0.136563 -0.861594 5C 5s -0.037298 1.536309 0.879282 -1.400226 -0.036064 -0.011314 5C 1pz -0.020850 -0.187803 -0.127214 0.125523 0.013641 -0.000328 5C 1px -0.007212 -0.132106 -0.085887 0.084246 0.003839 -0.028811 5C 1py 0.024288 0.324994 0.227780 -0.217535 -0.024459 0.003713 5C 2pz 0.349812 3.504173 2.200847 -2.480331 -0.232317 -0.002332 5C 2px -0.001179 2.785114 1.585947 -1.727488 0.106865 0.329668 5C 2py -0.490907 -6.195061 -3.883711 4.325873 0.330447 -0.087937 5C 3pz 0.163034 -0.320933 -0.162940 -1.774103 -0.067958 -0.042278 5C 3px 0.019656 -0.213171 -0.111971 -1.152749 0.000053 -0.088847 5C 3py -0.146155 0.548177 0.300734 2.905612 0.104837 0.128524 5C 1dz2 0.020740 0.076314 0.072893 -0.104332 -0.011180 0.007338 5C 1dxz -0.002639 -0.095476 -0.050962 0.040345 0.004806 0.014740 5C 1dyz 0.021649 0.339937 0.238934 -0.277027 -0.006356 0.008201 5C 1dx2y2 -0.000598 0.195133 0.109048 -0.097386 0.005740 -0.017298 5C 1dxy 0.020728 0.177829 0.121051 -0.129222 -0.021936 -0.005742 5C 2dz2 0.060493 0.443246 0.370578 -0.353631 -0.011873 0.057400 5C 2dxz -0.084954 -0.718579 -0.402873 0.583075 0.044526 0.042616 5C 2dyz 0.180840 2.088288 1.349980 -1.585221 -0.049137 0.153911 5C 2dx2y2 0.085169 1.642529 0.902486 -1.187616 -0.056400 0.057980 5C 2dxy 0.157396 1.226583 0.779510 -1.001724 -0.093740 -0.028887 5C 1f0 -0.034538 -0.381950 -0.237390 0.280721 0.027574 0.015079 5C 1f+1 0.025731 -0.044417 0.016698 -0.023727 -0.011315 -0.006405 5C 1f-1 -0.003338 -0.062966 -0.044486 0.050325 0.001320 0.006272 5C 1f+2 -0.048402 -0.437216 -0.296283 0.336894 0.002549 -0.018080 5C 1f-2 -0.025274 -0.408677 -0.297640 0.337409 0.009348 -0.044809 5C 1f+3 0.043067 0.350038 0.284744 -0.329848 -0.041995 0.013290 5C 1f-3 -0.003515 -0.172081 -0.168409 0.179381 -0.001184 -0.031573 6C 1s -0.000625 -0.011109 0.011916 -0.006631 -0.002117 -0.000918 6C 2s 0.001118 0.004521 0.007128 0.007242 -0.003328 -0.000201 6C 3s -0.217298 -1.966764 1.323509 -1.761616 -0.013843 -0.166831 6C 4s 1.038133 9.796000 -6.763271 8.632184 0.126018 0.873913 6C 5s 0.046971 -1.530418 0.888345 -1.398722 -0.044656 0.021907 6C 1pz -0.020168 -0.187211 0.127413 -0.126073 -0.014758 0.000040 6C 1px -0.007019 -0.131695 0.088802 -0.082816 -0.003864 -0.029042 6C 1py 0.023419 0.323757 -0.228793 0.217833 0.025660 0.003186 6C 2pz 0.338082 3.500145 -2.201586 2.483060 0.245777 -0.003797 6C 2px -0.004841 2.762782 -1.652863 1.723982 -0.112003 0.319165 6C 2py -0.473027 -6.177959 3.902198 -4.327057 -0.348360 -0.082358 6C 3pz 0.163340 -0.317518 0.162780 1.776323 0.066850 -0.043339 6C 3px 0.016970 -0.208816 0.111058 1.144306 -0.005779 -0.085810 6C 3py -0.144353 0.541638 -0.300902 -2.905655 -0.100136 0.128918 6C 1dz2 -0.020802 -0.075757 0.073092 -0.104359 -0.010354 -0.008100 6C 1dxz 0.002326 0.095995 -0.051012 0.040616 0.005361 -0.014996 6C 1dyz -0.021184 -0.338105 0.241399 -0.277189 -0.006210 -0.008342 6C 1dx2y2 0.001188 -0.194169 0.110427 -0.097380 0.006064 0.018101 6C 1dxy -0.019723 -0.178055 0.120770 -0.129264 -0.022440 0.005902 6C 2dz2 -0.059427 -0.444035 0.368562 -0.355697 -0.011355 -0.060913 6C 2dxz 0.081003 0.722822 -0.400126 0.585500 0.050690 -0.042441 6C 2dyz -0.176847 -2.075556 1.366588 -1.584433 -0.050437 -0.151586 6C 2dx2y2 -0.079892 -1.632326 0.917891 -1.184416 -0.061029 -0.051522 6C 2dxy -0.154021 -1.233162 0.772939 -1.005366 -0.099776 0.025265 6C 1f0 -0.033339 -0.381756 0.236859 -0.280216 -0.029304 0.015002 6C 1f+1 0.025971 -0.043868 -0.014035 0.023289 0.011203 -0.005148 6C 1f-1 -0.003036 -0.063767 0.043914 -0.050941 -0.002773 0.006547 6C 1f+2 -0.047638 -0.435173 0.298950 -0.337651 -0.003273 -0.016753 6C 1f-2 -0.025008 -0.405593 0.303370 -0.337627 -0.008670 -0.044328 6C 1f+3 0.041662 0.348673 -0.285443 0.329557 0.042089 0.014961 6C 1f-3 -0.003473 -0.171263 0.168594 -0.180032 0.002837 -0.032105 7C 1s 0.011151 -0.000809 0.012247 0.005707 -0.001754 0.000927 7C 2s -0.004498 0.000673 0.006323 -0.007583 -0.002899 0.000420 7C 3s 1.976182 -0.229837 1.452279 1.640273 0.011734 0.149464 7C 4s -9.834201 1.113881 -7.380533 -8.012801 -0.022037 -0.801673 7C 5s 1.541452 0.040264 0.961523 1.312126 -0.101887 -0.117027 7C 1pz 0.332309 -0.023487 0.247245 0.200971 -0.023064 0.015077 7C 1px 0.055981 -0.000206 0.047693 0.036559 -0.011551 -0.025732 7C 1py 0.213125 -0.019497 0.155214 0.130278 -0.017184 -0.004197 7C 2pz -6.447720 0.452183 -4.304287 -4.060962 0.259831 -0.176550 7C 2px -0.801011 -0.073684 -0.704063 -0.697859 0.335021 0.409991 7C 2py -3.991290 0.256784 -2.702568 -2.584274 0.278479 0.074041 7C 3pz 0.549257 0.140440 0.096333 -2.966345 0.100575 0.031731 7C 3px 0.122857 -0.051997 0.018497 -0.530910 0.084270 -0.004819 7C 3py 0.363816 0.133424 0.041575 -2.012029 0.083812 0.036414 7C 1dz2 -0.205628 0.008646 -0.150170 -0.139408 0.016545 0.008048 7C 1dxz -0.091516 0.004024 -0.043848 -0.023099 -0.009454 0.000623 7C 1dyz -0.365358 0.024225 -0.274008 -0.266305 0.013232 -0.000896 7C 1dx2y2 0.075074 0.015166 0.024038 -0.002696 0.000069 -0.024765 7C 1dxy -0.097546 0.020035 -0.083700 -0.092184 -0.014439 -0.014359 7C 2dz2 -1.556099 0.094863 -1.060559 -1.126070 0.106837 0.058397 7C 2dxz -0.864497 0.063525 -0.467304 -0.541414 0.009981 -0.071263 7C 2dyz -2.302653 0.211564 -1.614690 -1.647755 0.083462 -0.089252 7C 2dx2y2 0.684375 -0.027324 0.356264 0.498974 -0.071341 -0.056433 7C 2dxy -0.542604 0.083608 -0.402329 -0.337657 -0.049013 -0.144239 7C 1f0 -0.122425 0.008453 -0.117153 -0.119033 0.013651 -0.003707 7C 1f+1 -0.159196 0.011790 -0.178311 -0.159647 0.000448 -0.024570 7C 1f-1 -0.684271 0.062314 -0.499201 -0.488391 0.025450 -0.028041 7C 1f+2 0.305957 -0.023645 0.275708 0.275346 -0.025425 -0.004632 7C 1f-2 -0.195865 0.028035 -0.155351 -0.147002 0.010631 0.007683 7C 1f+3 -0.135005 0.000151 -0.077385 -0.067209 -0.017258 -0.016720 7C 1f-3 -0.050919 0.033022 -0.080947 -0.071428 -0.014707 -0.055663 8C 1s 0.001417 0.023820 -0.015890 0.013771 0.001042 -0.000001 8C 2s 0.000303 0.004702 -0.003983 -0.002244 0.000683 -0.001086 8C 3s 0.174628 2.404488 -1.563212 1.825660 0.078871 0.111318 8C 4s -0.918995-12.262173 7.954775 -9.236256 -0.442485 -0.505618 8C 5s -0.091073 4.302946 -2.807990 -0.410763 0.036954 0.217296 8C 1pz -0.013435 -0.172058 0.108728 -0.138428 -0.002652 -0.010402 8C 1px -0.011822 -0.109284 0.068855 -0.090952 -0.009988 -0.001553 8C 1py 0.024796 0.263149 -0.162266 0.223995 0.004994 0.019455 8C 2pz 0.305846 3.558358 -2.324623 2.729257 0.116082 0.130183 8C 2px 0.222683 2.313592 -1.499891 1.798140 0.161345 0.050849 8C 2py -0.494425 -5.634626 3.636852 -4.510595 -0.210656 -0.272105 8C 3pz -0.002908 -0.225151 0.175715 0.259373 0.004276 -0.013228 8C 3px 0.024161 -0.133673 0.110233 0.189496 0.028345 -0.004649 8C 3py -0.081536 0.177562 -0.092957 -0.674719 -0.026143 0.004430 8C 1dz2 0.001029 0.087860 -0.061275 0.062081 -0.002985 -0.000143 8C 1dxz -0.010657 -0.116211 0.081216 -0.094956 0.003905 -0.008486 8C 1dyz 0.029495 0.315308 -0.216969 0.263808 0.021435 0.005910 8C 1dx2y2 0.026495 0.243610 -0.169204 0.187514 0.019205 -0.001762 8C 1dxy 0.015571 0.208712 -0.145687 0.167421 -0.002792 0.009397 8C 2dz2 0.048968 0.357184 -0.228166 0.298526 -0.003734 0.031308 8C 2dxz -0.048121 -0.684188 0.447350 -0.511637 -0.011992 -0.023113 8C 2dyz 0.126700 1.563899 -1.011412 1.239995 0.053947 0.106885 8C 2dx2y2 0.134103 1.385964 -0.891831 1.053032 0.056227 0.030705 8C 2dxy 0.107496 1.108954 -0.714260 0.866270 0.077097 0.031387 8C 1f0 -0.038177 -0.432551 0.279706 -0.293571 -0.014400 -0.008243 8C 1f+1 -0.002761 0.254887 -0.163269 0.161919 0.007620 0.017902 8C 1f-1 0.006835 0.128116 -0.077535 0.068306 0.000550 -0.005626 8C 1f+2 -0.043151 -0.776210 0.498903 -0.510523 -0.026516 -0.023700 8C 1f-2 -0.022664 -0.345384 0.231643 -0.265669 -0.014175 -0.012077 8C 1f+3 0.028704 0.515978 -0.338535 0.365392 0.011187 0.016427 8C 1f-3 -0.008313 -0.074311 0.053950 -0.090020 -0.010761 -0.006575 9C 1s -0.023903 0.001385 -0.016804 -0.012438 0.001025 0.000116 9C 2s -0.004608 0.000231 -0.003763 0.002591 0.000723 0.000804 9C 3s -2.416896 0.177375 -1.690182 -1.691750 0.077081 -0.069941 9C 4s 12.303639 -0.916853 8.589892 8.543110 -0.442143 0.304319 9C 5s -4.341146 -0.058024 -2.759121 0.649045 0.019924 -0.001464 9C 1pz 0.269345 -0.025370 0.181982 0.213914 -0.007804 0.013361 9C 1px 0.046207 -0.006625 0.029973 0.036796 0.003009 0.007781 9C 1py 0.191944 -0.016071 0.131805 0.144080 -0.005421 0.007921 9C 2pz -5.742041 0.490207 -4.016206 -4.249736 0.235633 -0.185031 9C 2px -0.984450 0.091930 -0.698557 -0.754809 0.015271 -0.064455 9C 2py -3.985872 0.337316 -2.815211 -2.834682 0.152626 -0.084685 9C 3pz 0.203809 0.069247 0.066123 -0.672233 0.037784 -0.009076 9C 3px -0.015299 0.044827 -0.042275 -0.181960 -0.019917 -0.008359 9C 3py 0.246364 0.005207 0.170582 -0.315407 0.015468 -0.020012 9C 1dz2 0.260686 -0.022292 0.196397 0.182529 -0.005627 0.007736 9C 1dxz 0.116365 -0.008781 0.087035 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31O 1f0 -0.001986 0.056236 -0.027848 -0.008592 0.056581 -0.065292 31O 1f+1 0.020380 -0.033102 0.014514 -0.045047 0.032179 -0.072717 31O 1f-1 -0.025604 0.025020 -0.004388 0.015993 0.006456 0.001713 31O 1f+2 0.018579 0.050295 -0.014682 0.001783 -0.007475 -0.027801 31O 1f-2 -0.017842 -0.054843 0.038850 -0.055599 0.049877 -0.074694 31O 1f+3 -0.022973 0.003324 -0.001197 0.005993 0.032992 -0.020911 31O 1f-3 0.005979 0.040227 -0.012437 0.044157 -0.018374 0.067822 32O 1s -0.000062 -0.000015 0.000464 0.000090 0.000049 0.000356 32O 2s -0.000318 -0.000082 0.001029 0.000299 0.000689 0.001833 32O 3s 0.005817 0.001548 0.006491 -0.002560 -0.018656 -0.032893 32O 4s -0.015410 -0.003331 -0.066285 0.007598 0.086147 0.123749 32O 5s -0.028396 -0.024464 0.037216 -0.024854 -0.146222 -0.175266 32O 1pz -0.004434 0.003377 0.014054 0.010352 -0.003599 -0.004170 32O 1px -0.005682 -0.002979 -0.035150 0.005910 0.014749 0.017307 32O 1py 0.001517 -0.001989 0.000684 -0.000675 -0.005020 -0.004845 32O 2pz 0.024311 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0.024367 -0.016610 -0.013558 -0.017298 32O 1f0 0.004803 0.003188 -0.008748 0.004435 -0.209914 -0.216638 32O 1f+1 -0.001146 -0.002975 0.005269 0.020299 0.137003 0.142324 32O 1f-1 -0.005001 -0.005615 0.027761 0.004316 0.281632 0.282949 32O 1f+2 -0.005105 -0.008391 0.031982 -0.011261 0.267356 0.264652 32O 1f-2 0.003189 0.004333 0.015436 -0.005646 -0.048698 -0.058365 32O 1f+3 -0.005115 -0.004683 0.051774 0.003001 0.178245 0.162214 32O 1f-3 0.009087 0.015213 -0.007541 -0.000445 -0.451032 -0.469942 33O 1s -0.000691 -0.000263 -0.000687 -0.000382 0.000147 0.000118 33O 2s -0.005434 -0.000906 -0.002355 -0.001484 0.000076 -0.000106 33O 3s 0.049403 0.013861 -0.041213 -0.047666 0.013184 0.007469 33O 4s -0.322989 -0.026676 0.218044 0.256964 -0.085998 -0.047376 33O 5s -0.246212 0.031888 -0.472170 -1.284731 0.151867 -0.110690 33O 1pz 0.027153 0.007541 -0.020441 -0.019714 0.012815 -0.004234 33O 1px -0.066543 0.002709 -0.036298 -0.035503 0.006496 -0.004806 33O 1py -0.019467 -0.003132 -0.035160 -0.024752 0.008299 -0.002147 33O 2pz -0.131550 -0.029461 0.118480 0.144644 -0.060128 -0.004749 33O 2px 0.201706 0.002383 -0.029531 -0.039507 0.012849 0.035780 33O 2py 0.041214 0.016881 0.087108 0.076179 -0.026996 0.001739 33O 3pz 0.203875 0.031327 0.369897 0.300201 -0.024062 0.052918 33O 3px 0.065111 -0.002470 0.049256 0.282524 -0.021675 -0.004916 33O 3py 0.101544 -0.077196 0.225163 0.291227 -0.031498 0.051827 33O 1dz2 0.018839 -0.009579 -0.000507 0.000127 -0.004689 0.005303 33O 1dxz 0.005897 -0.009131 0.012814 0.024485 0.004426 -0.002890 33O 1dyz 0.027343 -0.000180 -0.003372 0.015591 0.008703 -0.001148 33O 1dx2y2 -0.001954 -0.009924 0.001915 -0.006163 -0.004183 0.004768 33O 1dxy 0.013112 0.001001 0.007591 0.015754 -0.000339 0.001777 33O 2dz2 0.012084 -0.014475 -0.005685 -0.019835 -0.007710 -0.006684 33O 2dxz 0.030566 0.002002 -0.053851 -0.065924 0.022780 -0.000675 33O 2dyz 0.034561 0.007695 -0.011500 -0.019115 0.005223 -0.014765 33O 2dx2y2 -0.018752 -0.013578 0.041771 0.053103 -0.007905 0.007477 33O 2dxy -0.002035 -0.006036 -0.013688 -0.009261 0.007397 0.006066 33O 1f0 0.036181 -0.017600 0.018208 0.027109 -0.025088 0.002767 33O 1f+1 -0.046596 -0.019378 -0.023011 -0.010524 -0.003778 -0.017490 33O 1f-1 0.070738 -0.019787 0.032118 -0.003090 0.053803 0.003279 33O 1f+2 0.021468 -0.026325 0.027146 0.017611 -0.000580 -0.005222 33O 1f-2 -0.042269 -0.004361 -0.021226 -0.052978 0.044344 0.010388 33O 1f+3 0.020685 0.018814 0.013102 -0.000634 -0.040765 -0.003461 33O 1f-3 0.038486 0.012121 0.019029 0.053570 -0.032715 -0.033022 34O 1s -0.000599 0.000625 -0.000702 0.000594 0.000030 -0.000245 34O 2s -0.002764 0.005105 -0.002466 0.002237 -0.000434 -0.000676 34O 3s 0.046482 -0.044076 -0.033857 0.045915 0.021181 0.008052 34O 4s -0.146921 0.302700 0.186335 -0.266016 -0.106434 -0.004053 34O 5s -0.020111 0.252006 -0.431958 1.279651 0.129486 0.013943 34O 1pz -0.001356 0.027626 -0.036118 0.029763 0.012875 0.003898 34O 1px 0.009808 -0.067779 0.018162 -0.018753 0.001673 0.001167 34O 1py -0.012561 -0.008786 0.032917 -0.038732 -0.013049 -0.004665 34O 2pz 0.014310 -0.069273 0.075339 -0.066648 -0.034994 -0.011106 34O 2px -0.097221 0.224012 0.068394 -0.129087 -0.055788 -0.011564 34O 2py 0.052014 -0.015992 -0.079037 0.122142 0.050252 0.012790 34O 3pz -0.066015 -0.088914 0.168557 -0.301831 -0.012386 -0.002463 34O 3px -0.108384 -0.067344 0.143500 0.037771 0.002044 -0.054802 34O 3py -0.007953 0.214397 -0.345994 0.436873 0.030925 0.037353 34O 1dz2 0.012097 0.009846 0.001136 -0.004666 0.000188 0.002134 34O 1dxz 0.000368 -0.000497 -0.007619 0.004055 -0.005437 -0.002965 34O 1dyz -0.002491 0.026760 0.000553 0.020862 -0.002298 0.003512 34O 1dx2y2 0.009965 0.015219 -0.007790 0.025606 -0.010607 -0.004000 34O 1dxy -0.003087 0.014829 0.006690 -0.007200 -0.001368 0.003650 34O 2dz2 0.032754 -0.002835 -0.026184 0.035613 0.014057 0.006340 34O 2dxz 0.010890 -0.022016 -0.007137 0.023047 -0.009563 0.005448 34O 2dyz -0.002858 0.028396 0.016636 -0.023531 -0.005939 -0.002567 34O 2dx2y2 -0.019132 0.032406 0.050860 -0.086069 -0.024223 -0.019587 34O 2dxy 0.020423 0.003309 -0.005108 -0.005896 0.018439 -0.005318 34O 1f0 0.011933 -0.002110 0.002817 -0.048898 -0.038616 0.012949 34O 1f+1 -0.002171 0.050010 -0.032898 0.016755 -0.032085 0.003468 34O 1f-1 -0.042782 -0.034733 0.023428 -0.029142 -0.064545 0.017568 34O 1f+2 0.001302 0.014673 -0.010664 -0.025889 -0.019570 -0.013386 34O 1f-2 0.001852 0.073507 -0.028582 0.046244 0.020744 -0.016186 34O 1f+3 0.002063 -0.023868 0.001476 -0.013901 0.032975 -0.008194 34O 1f-3 0.016052 -0.050802 0.023362 -0.018835 0.012891 -0.023723 35O 1s 0.000548 -0.000618 -0.000468 -0.000373 0.000816 0.000548 35O 2s 0.000963 -0.002842 -0.000833 -0.001029 0.003316 0.003289 35O 3s -0.061036 0.047917 -0.073690 -0.062146 -0.042776 -0.069554 35O 4s 0.093774 -0.149066 0.360131 0.334786 0.093313 0.235717 35O 5s 0.181318 -0.067272 -0.368702 -1.189162 0.565033 0.659412 35O 1pz -0.019712 0.011208 -0.045044 -0.037823 0.004408 -0.003087 35O 1px 0.044484 0.012170 0.021587 0.015438 -0.009181 -0.007662 35O 1py -0.004984 0.003433 -0.028494 -0.016049 0.000976 -0.003380 35O 2pz 0.041397 -0.041397 0.108447 0.098337 0.009069 0.035102 35O 2px 0.039291 -0.107296 0.143776 0.150056 0.098647 0.188628 35O 2py 0.083990 -0.035379 0.154525 0.123520 0.043992 0.086874 35O 3pz 0.115520 0.009867 0.325671 0.436388 -0.085383 -0.114840 35O 3px 0.269301 -0.067152 0.158547 -0.081234 0.188368 0.213024 35O 3py 0.120312 -0.108552 0.227557 0.233351 0.009384 0.008347 35O 1dz2 0.023361 -0.014537 0.009641 0.024072 0.004013 0.009752 35O 1dxz 0.000725 -0.001968 -0.008005 -0.014141 0.005187 0.005364 35O 1dyz 0.029236 0.004718 -0.004268 0.014191 0.008864 0.010636 35O 1dx2y2 -0.001768 -0.003115 0.002004 -0.006971 0.005997 -0.001427 35O 1dxy -0.000014 -0.003886 -0.011704 -0.015179 0.001742 0.003940 35O 2dz2 -0.011389 0.005384 -0.054102 -0.063781 -0.012527 -0.026801 35O 2dxz 0.011580 -0.017020 0.008614 -0.021616 0.019296 0.028963 35O 2dyz 0.040754 -0.003277 -0.014172 -0.030851 0.021249 0.026275 35O 2dx2y2 0.022683 -0.035063 0.057656 0.069533 0.015725 0.040374 35O 2dxy 0.062518 -0.027738 0.060917 0.049125 0.033129 0.055453 35O 1f0 -0.025641 -0.040081 -0.005590 -0.015726 -0.046921 0.004580 35O 1f+1 0.033452 -0.006104 0.012334 0.042202 0.054627 0.059300 35O 1f-1 0.006779 0.003435 -0.008576 -0.049330 -0.025083 -0.079736 35O 1f+2 -0.021887 -0.013607 -0.004832 -0.013317 -0.029494 -0.032272 35O 1f-2 0.083276 -0.022444 0.039272 0.036018 -0.036126 0.016508 35O 1f+3 -0.012698 -0.006020 -0.014945 -0.020621 -0.020327 -0.026890 35O 1f-3 -0.049788 0.001468 -0.035383 -0.012575 -0.012054 0.008811 594 595 596 597 598 599 5.15983 5.17735 5.18356 5.18491 5.18790 5.20168 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000167 0.000765 -0.000091 -0.000720 -0.000362 0.001700 0Cu 2s 0.000299 0.001150 -0.000125 -0.001022 -0.000326 0.002541 0Cu 3s 0.002803 0.012451 -0.001479 -0.011616 -0.005520 0.027638 0Cu 4s -0.005788 -0.022498 0.002076 0.020583 0.007820 -0.050614 0Cu 5s 0.017180 0.067047 -0.004958 -0.060715 0.015523 0.220773 0Cu 6s 0.039853 -0.030851 -0.017132 0.026348 -0.016349 -0.121565 0Cu 1pz 0.001004 0.003831 0.002803 0.010092 -0.000277 0.003084 0Cu 1px -0.000093 0.001632 0.000483 0.002868 -0.002402 0.000834 0Cu 1py -0.000131 -0.000085 0.000117 0.000920 0.010737 0.003623 0Cu 2pz -0.004080 -0.015771 -0.011680 -0.042393 0.001493 -0.010621 0Cu 2px 0.000402 -0.006937 -0.001903 -0.011800 0.010325 -0.003896 0Cu 2py 0.000758 0.000577 -0.000296 -0.004387 -0.045162 -0.012440 0Cu 3pz 0.007882 0.032294 0.024937 0.093545 -0.005940 0.004824 0Cu 3px -0.000825 0.015893 0.003118 0.024121 -0.024472 0.011816 0Cu 3py -0.003187 -0.002998 -0.000835 0.013765 0.100160 0.005450 0Cu 1dz2 -0.001844 -0.003799 0.015053 -0.023581 0.001223 0.016227 0Cu 1dxz -0.000587 0.009649 0.016868 0.027212 -0.007062 -0.012093 0Cu 1dyz -0.001548 0.002422 -0.004079 0.001653 -0.012119 0.008197 0Cu 1dx2y2 0.001131 0.003534 0.012824 0.007026 -0.013552 0.000904 0Cu 1dxy -0.001669 -0.006740 -0.002530 0.016353 0.041177 -0.030560 0Cu 2dz2 0.004330 0.007846 -0.036754 0.052055 -0.004295 -0.040119 0Cu 2dxz 0.001554 -0.021098 -0.038258 -0.058541 0.015955 0.029523 0Cu 2dyz 0.004574 -0.004404 0.009956 -0.003140 0.023981 -0.021134 0Cu 2dx2y2 -0.002128 -0.006748 -0.029964 -0.015329 0.029460 -0.001372 0Cu 2dxy 0.004490 0.015937 0.005333 -0.036622 -0.090744 0.072331 0Cu 3dz2 -0.004852 -0.009986 0.057706 -0.077262 0.012783 0.071851 0Cu 3dxz -0.002715 0.034258 0.055153 0.082733 -0.023158 -0.045292 0Cu 3dyz -0.008616 0.003927 -0.016208 0.004463 -0.023194 0.044741 0Cu 3dx2y2 0.000230 0.003848 0.041833 0.026163 -0.042395 -0.004898 0Cu 3dxy -0.009367 -0.027170 -0.007952 0.054160 0.134503 -0.110604 0Cu 4pz -0.021859 -0.116144 -0.085364 -0.362864 0.041074 0.082767 0Cu 4px 0.000971 -0.056317 -0.007669 -0.089043 0.089254 -0.065066 0Cu 4py 0.020303 0.022814 0.009468 -0.073530 -0.394565 0.085005 0Cu 4dz2 -0.003030 -0.022557 -0.034391 -0.063156 0.004005 -0.034150 0Cu 4dxz 0.028343 0.047926 0.004489 0.066679 0.023801 0.131323 0Cu 4dyz -0.023375 -0.018540 0.099215 -0.032807 -0.036195 -0.116842 0Cu 4dx2y2 -0.024312 -0.010991 -0.048033 0.052363 -0.058160 -0.136411 0Cu 4dxy -0.028770 -0.012688 -0.004157 -0.008270 0.049053 0.024130 0Cu 1f0 -0.000729 -0.002432 -0.002846 0.001422 0.006161 -0.008289 0Cu 1f+1 -0.000068 0.001424 0.004195 0.003090 0.001426 -0.002331 0Cu 1f-1 -0.000549 0.000220 0.002032 0.010501 0.004840 -0.028124 0Cu 1f+2 -0.001583 -0.001598 0.000345 -0.008402 0.006944 0.006852 0Cu 1f-2 -0.001573 -0.000688 -0.003766 0.003569 0.010070 -0.010948 0Cu 1f+3 0.001108 0.002539 0.001567 0.002715 -0.005209 -0.000330 0Cu 1f-3 -0.001143 0.000527 -0.000532 0.000082 0.003860 -0.002478 1Cu 1s 0.000203 0.000780 -0.000070 -0.000711 -0.000671 0.001536 1Cu 2s 0.000246 0.001158 -0.000119 -0.000980 -0.000767 0.002212 1Cu 3s 0.003215 0.012671 -0.001156 -0.011435 -0.010519 0.024843 1Cu 4s -0.004981 -0.022854 0.002696 0.019846 0.016770 -0.044696 1Cu 5s 0.013213 0.067297 -0.009826 -0.056594 -0.002767 0.201254 1Cu 6s -0.050393 -0.017071 0.019688 0.016722 0.001906 -0.108234 1Cu 1pz 0.000536 -0.003604 -0.000846 -0.008762 0.000324 -0.002800 1Cu 1px -0.000390 -0.001475 -0.000698 -0.002368 0.002168 -0.000804 1Cu 1py -0.000180 0.000146 0.000404 -0.000913 -0.009061 -0.003197 1Cu 2pz -0.002198 0.014801 0.003596 0.036682 -0.001594 0.010014 1Cu 2px 0.001709 0.006288 0.002989 0.009674 -0.009349 0.003713 1Cu 2py 0.000914 -0.000872 -0.001418 0.004130 0.037966 0.011432 1Cu 3pz 0.004345 -0.030026 -0.008362 -0.080086 0.005328 -0.008193 1Cu 3px -0.004163 -0.014560 -0.007178 -0.019186 0.022435 -0.010929 1Cu 3py -0.003138 0.003888 0.001018 -0.011397 -0.083167 -0.009506 1Cu 1dz2 0.001864 -0.004739 -0.019579 -0.015194 -0.000247 0.014042 1Cu 1dxz 0.001878 0.008728 -0.004717 0.029345 -0.007185 -0.006993 1Cu 1dyz 0.002279 0.001752 0.004142 0.000065 -0.011212 0.006728 1Cu 1dx2y2 -0.001210 0.003684 -0.007079 0.010636 -0.013669 0.000157 1Cu 1dxy -0.000909 -0.006534 0.004152 0.013579 0.037986 -0.023471 1Cu 2dz2 -0.004405 0.010126 0.046023 0.032292 -0.000261 -0.034500 1Cu 2dxz -0.004483 -0.018948 0.011747 -0.063867 0.016284 0.017656 1Cu 2dyz -0.005851 -0.002631 -0.009660 0.000504 0.022763 -0.017237 1Cu 2dx2y2 0.002762 -0.007151 0.016925 -0.023798 0.029801 -0.000187 1Cu 2dxy 0.001541 0.015526 -0.009029 -0.030355 -0.083321 0.055240 1Cu 3dz2 0.005551 -0.013879 -0.071436 -0.049037 0.005524 0.060911 1Cu 3dxz 0.008667 0.031432 -0.016930 0.094063 -0.024403 -0.027279 1Cu 3dyz 0.009713 0.000772 0.015856 -0.001479 -0.023883 0.037820 1Cu 3dx2y2 -0.003925 0.004859 -0.021018 0.037751 -0.043390 -0.004000 1Cu 3dxy -0.000547 -0.026796 0.013801 0.045204 0.126912 -0.081796 1Cu 4pz -0.009439 0.109178 0.044068 0.316888 -0.034130 -0.043510 1Cu 4px 0.012311 0.053212 0.031669 0.072575 -0.083188 0.059457 1Cu 4py 0.017282 -0.027335 0.005240 0.057966 0.336457 -0.034900 1Cu 4dz2 0.001270 -0.020028 0.004749 -0.055204 -0.004159 -0.042032 1Cu 4dxz -0.016472 0.049437 0.017092 0.047696 0.015477 0.118785 1Cu 4dyz 0.016306 -0.022141 -0.103491 0.027524 -0.052123 -0.113369 1Cu 4dx2y2 0.017344 -0.014357 0.057854 0.031855 -0.031567 -0.121882 1Cu 4dxy 0.025151 -0.018217 -0.002574 -0.001704 0.036553 0.026634 1Cu 1f0 -0.000137 0.002286 -0.002026 0.000861 -0.004445 0.004715 1Cu 1f+1 -0.000257 -0.000558 0.003299 -0.001173 -0.001653 -0.000776 1Cu 1f-1 -0.000414 0.000238 -0.000314 -0.007195 -0.002893 0.018629 1Cu 1f+2 -0.001311 0.001320 0.003021 0.003357 -0.005486 -0.002193 1Cu 1f-2 -0.001455 0.000886 -0.003566 -0.001328 -0.006035 0.005963 1Cu 1f+3 0.000614 -0.002156 0.000577 -0.002315 0.001251 0.002529 1Cu 1f-3 -0.001267 -0.000074 0.000044 0.001282 -0.000180 -0.001937 2C 1s -0.000028 -0.000664 0.000125 0.000144 -0.000177 0.000459 2C 2s 0.000064 -0.000621 0.000242 0.000109 -0.000012 0.000770 2C 3s -0.016634 -0.041204 -0.011299 0.009630 -0.014534 -0.002743 2C 4s 0.063419 0.205263 0.028717 -0.040145 0.087306 -0.039314 2C 5s 0.051987 0.039201 0.064751 -0.001154 0.051933 0.245987 2C 1pz -0.006546 -0.008200 -0.006540 0.003384 0.003624 0.003007 2C 1px 0.002538 -0.006552 0.002521 -0.004607 -0.010183 -0.022344 2C 1py 0.000900 -0.001045 0.001109 -0.000778 -0.004941 -0.006295 2C 2pz 0.075131 0.037661 0.064914 -0.019172 -0.040504 -0.096287 2C 2px -0.103581 0.053481 -0.080140 0.093871 0.203768 0.214748 2C 2py -0.044865 0.056757 -0.053904 0.010430 0.113918 0.013145 2C 3pz 0.008061 0.013221 0.000941 -0.006521 0.021137 0.047838 2C 3px 0.023090 0.013278 0.043019 0.000966 0.002846 0.080725 2C 3py 0.020429 0.027279 0.024189 -0.006902 0.003259 0.059404 2C 1dz2 -0.002126 0.019683 -0.003805 0.001768 0.013571 0.007679 2C 1dxz 0.006421 0.005662 0.002473 -0.012839 -0.013266 -0.023926 2C 1dyz -0.002443 -0.013705 -0.000436 0.008362 0.004631 0.000123 2C 1dx2y2 0.001579 0.009463 0.000184 0.000066 0.000234 0.001695 2C 1dxy 0.003997 -0.009387 0.003162 -0.011932 -0.014052 -0.020556 2C 2dz2 0.008993 0.035766 0.005460 -0.026573 -0.012291 -0.086435 2C 2dxz 0.002513 0.063818 -0.007702 0.016133 0.049875 0.117443 2C 2dyz -0.025033 -0.010703 -0.017512 0.018956 0.050994 0.016243 2C 2dx2y2 -0.038169 0.001832 -0.027472 0.014764 0.048926 0.040069 2C 2dxy 0.097720 -0.006534 0.088981 0.012682 -0.098158 0.050189 2C 1f0 -0.010870 0.043939 -0.005045 -0.003279 0.020056 -0.020864 2C 1f+1 0.023143 0.014548 0.012027 -0.010549 -0.018452 0.024151 2C 1f-1 0.009381 0.017609 -0.003231 -0.004833 0.004548 -0.010117 2C 1f+2 0.011933 0.030168 0.000549 -0.011784 -0.007343 0.002056 2C 1f-2 0.006744 0.024915 0.014911 -0.012412 -0.006360 0.027166 2C 1f+3 -0.011236 -0.007822 0.006571 0.005965 0.003479 0.012839 2C 1f-3 -0.001906 -0.010383 0.004189 0.005981 0.001216 0.000378 3C 1s -0.000223 -0.000899 -0.000414 0.000184 0.000296 -0.000195 3C 2s -0.000056 -0.000786 -0.000289 0.000204 -0.000199 -0.000278 3C 3s -0.025059 -0.060507 -0.034545 0.010089 0.059333 -0.001971 3C 4s 0.134965 0.315589 0.197124 -0.051274 -0.305710 0.025828 3C 5s -0.002630 0.020549 -0.079905 -0.038035 -0.021471 -0.121871 3C 1pz -0.005283 0.001174 0.002576 0.004250 0.004260 -0.004518 3C 1px 0.003300 -0.006636 -0.008970 -0.009338 0.006439 0.009217 3C 1py 0.003171 0.009796 0.001494 -0.004806 -0.005809 -0.000032 3C 2pz 0.131491 0.042204 -0.033876 -0.110789 -0.086786 0.075120 3C 2px -0.094641 0.129346 0.190017 0.172079 -0.118488 -0.110159 3C 2py -0.054918 -0.097641 -0.101969 0.020280 0.135946 -0.020967 3C 3pz -0.009552 0.019860 0.006871 -0.011081 -0.005786 -0.021555 3C 3px 0.022167 0.007623 -0.030773 -0.000299 -0.018210 -0.000764 3C 3py -0.007249 -0.021624 0.001835 0.010432 0.024766 0.012940 3C 1dz2 -0.007664 -0.011157 0.007811 0.015627 -0.005632 -0.004498 3C 1dxz 0.003243 -0.006946 -0.002064 -0.005910 0.006575 0.005671 3C 1dyz 0.005849 0.007619 -0.016219 -0.017065 0.012103 0.003545 3C 1dx2y2 -0.003281 -0.021287 -0.006030 -0.000681 0.013215 0.004745 3C 1dxy -0.007626 0.002969 0.003814 0.012279 -0.002000 -0.007669 3C 2dz2 -0.063530 -0.003125 0.047293 0.061524 0.017164 -0.015279 3C 2dxz 0.098821 -0.014667 -0.072167 -0.079741 -0.038618 0.030406 3C 2dyz 0.013018 0.009951 -0.047566 -0.020066 0.028340 -0.015835 3C 2dx2y2 -0.010030 -0.071845 -0.018182 0.028924 0.021939 -0.021255 3C 2dxy 0.012601 -0.045632 -0.066892 -0.059815 0.051677 0.048136 3C 1f0 0.002808 -0.019326 -0.000918 0.000305 0.012765 0.000273 3C 1f+1 -0.015280 -0.006977 0.009810 0.018994 -0.009396 -0.002613 3C 1f-1 0.009252 0.048153 -0.017321 -0.026256 0.000097 -0.006086 3C 1f+2 -0.005524 -0.027319 -0.017204 0.002901 0.015090 -0.008074 3C 1f-2 0.007387 0.013976 -0.005218 -0.012994 0.006081 0.005599 3C 1f+3 0.027923 0.013645 -0.004001 -0.022213 -0.002354 -0.000561 3C 1f-3 0.009010 -0.018855 -0.008524 -0.002677 0.007765 -0.004019 4C 1s 0.000305 0.000339 0.000250 -0.000066 -0.000207 0.000727 4C 2s 0.000582 0.000579 0.000422 -0.000211 -0.000654 0.001655 4C 3s 0.016486 0.004568 0.024520 0.005157 0.015752 -0.037220 4C 4s -0.092285 -0.024518 -0.131812 -0.014559 -0.057522 0.156418 4C 5s -0.028241 -0.010232 -0.044202 0.006696 0.029934 0.074075 4C 1pz 0.005029 0.006291 0.006049 0.001328 -0.004039 -0.002335 4C 1px -0.003521 0.002495 -0.004070 -0.015075 -0.001107 0.019101 4C 1py -0.004078 -0.018989 -0.001223 0.001136 -0.001210 0.006813 4C 2pz -0.025680 0.013404 -0.054871 -0.174580 -0.030208 -0.113126 4C 2px 0.063023 0.180475 0.074820 0.549569 0.282917 0.302984 4C 2py 0.022399 0.140553 0.005514 0.093822 0.087543 0.048278 4C 3pz 0.049926 0.054389 0.056029 -0.006986 0.098502 0.294042 4C 3px -0.022419 -0.019213 -0.064469 -0.025294 -0.011932 -0.072586 4C 3py 0.018940 0.033223 0.006394 -0.016916 0.056438 0.151358 4C 1dz2 0.004437 0.022207 -0.005872 -0.008308 -0.000477 -0.007198 4C 1dxz 0.002501 0.010936 0.009054 -0.000222 -0.002727 -0.001027 4C 1dyz -0.011215 -0.020827 0.001861 0.004571 -0.000958 -0.005565 4C 1dx2y2 -0.007320 0.020629 0.003838 -0.007941 0.005837 0.004164 4C 1dxy 0.015672 0.000648 -0.007665 0.008401 -0.007734 -0.006104 4C 2dz2 -0.017695 -0.054643 -0.016737 -0.157131 -0.097818 -0.146792 4C 2dxz 0.053922 0.097709 0.069396 0.261980 0.122529 0.279405 4C 2dyz 0.006721 -0.039160 0.001451 -0.001117 -0.036726 0.023702 4C 2dx2y2 0.028313 0.045872 0.004038 0.009846 -0.012233 0.007011 4C 2dxy -0.033586 0.079652 -0.007183 0.178079 0.159713 0.238458 4C 1f0 -0.007670 -0.038538 0.019068 -0.005473 -0.014523 0.024363 4C 1f+1 0.007557 -0.003168 -0.008702 0.023634 0.018160 -0.015194 4C 1f-1 0.001975 -0.008626 -0.016172 -0.021519 -0.001889 -0.017730 4C 1f+2 -0.016443 -0.053198 -0.025891 -0.008816 -0.005607 -0.036011 4C 1f-2 -0.008375 -0.007972 0.014157 0.052913 0.023297 0.002361 4C 1f+3 -0.009491 0.011560 0.016267 -0.016281 -0.012329 -0.039443 4C 1f-3 -0.000578 -0.012654 0.009318 -0.030894 -0.024488 -0.029205 5C 1s -0.000155 0.000371 0.000366 0.000033 -0.000173 0.000496 5C 2s -0.000546 0.000399 0.000278 0.000080 0.000289 0.000910 5C 3s 0.018643 0.046836 0.051698 0.009303 -0.070737 -0.024092 5C 4s -0.065155 -0.239501 -0.251526 -0.054404 0.329522 0.101096 5C 5s -0.005094 -0.055868 0.016313 0.007321 -0.045286 -0.086906 5C 1pz -0.002640 -0.020147 -0.004326 0.006212 -0.002255 0.000874 5C 1px -0.005538 -0.004677 -0.000796 0.003785 0.017979 -0.012403 5C 1py 0.002002 -0.003100 0.008001 0.002500 -0.005915 0.004069 5C 2pz 0.054776 0.053506 0.001413 -0.129043 0.093934 0.060670 5C 2px 0.016690 0.241056 0.168044 0.250493 -0.562370 -0.061589 5C 2py -0.077478 -0.056026 -0.057229 0.083861 0.032319 -0.078479 5C 3pz 0.033335 0.036304 -0.020249 -0.004045 -0.078127 -0.081036 5C 3px -0.036705 0.018985 0.020117 -0.044682 -0.000906 -0.034008 5C 3py -0.029681 -0.045633 0.023421 0.016699 0.121332 0.133008 5C 1dz2 -0.015255 -0.019521 0.003196 0.017003 -0.004162 0.002722 5C 1dxz 0.010941 -0.014017 0.011233 -0.001765 -0.007493 -0.007836 5C 1dyz 0.005876 0.022809 0.000268 -0.007173 -0.006354 -0.000852 5C 1dx2y2 -0.000525 -0.016331 -0.001246 0.006030 -0.001345 0.002075 5C 1dxy 0.005720 -0.005352 0.010269 -0.002312 0.001825 -0.006055 5C 2dz2 0.033598 -0.060294 -0.022220 -0.059478 0.056606 0.024163 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0.029297 6C 2dxz 0.059473 0.017546 -0.000350 0.141131 -0.119644 -0.016062 6C 2dyz 0.008351 0.094700 -0.047786 0.083990 -0.110210 -0.082612 6C 2dx2y2 -0.001447 0.070523 -0.023542 0.111905 -0.173852 -0.078519 6C 2dxy 0.004673 -0.051988 -0.035766 -0.140601 0.258753 0.088708 6C 1f0 0.004065 0.004346 0.010980 -0.026005 0.017124 0.010810 6C 1f+1 -0.006319 0.004040 -0.011437 0.027560 -0.025581 -0.013214 6C 1f-1 0.004827 0.051918 -0.019536 -0.014353 0.037866 -0.026377 6C 1f+2 -0.008188 -0.013608 -0.018113 0.009726 0.013297 -0.015673 6C 1f-2 0.009534 0.043457 0.001906 0.018101 -0.049820 -0.017483 6C 1f+3 0.003534 0.000975 0.027362 -0.010214 0.002607 -0.005524 6C 1f-3 -0.001216 -0.009251 -0.002757 -0.013203 0.026403 -0.002546 7C 1s -0.000156 0.000335 -0.000266 -0.000298 -0.000379 0.000860 7C 2s -0.000338 0.000676 -0.000338 -0.000052 -0.000693 0.001176 7C 3s -0.012896 -0.006130 -0.038487 -0.057475 -0.020221 0.001385 7C 4s 0.072393 0.023165 0.198283 0.275575 0.114585 -0.015969 7C 5s 0.028918 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31O 1dz2 -0.008497 -0.011938 0.021954 -0.025198 -0.008581 0.005639 31O 1dxz -0.003370 0.013401 0.010208 -0.013412 -0.013302 0.012204 31O 1dyz 0.003569 0.004702 -0.010975 0.014997 0.001817 -0.010860 31O 1dx2y2 -0.005748 -0.002940 0.016899 -0.019829 -0.008446 0.010898 31O 1dxy 0.001747 0.004954 -0.001577 -0.004276 0.014938 -0.001903 31O 2dz2 -0.008419 0.001007 -0.001795 -0.020102 0.017676 -0.003448 31O 2dxz 0.003726 -0.018143 0.006975 -0.018450 0.032858 0.019038 31O 2dyz 0.000093 -0.007713 0.002564 -0.008947 0.014207 0.009765 31O 2dx2y2 0.005710 0.016307 0.000227 0.016468 -0.036608 -0.006349 31O 2dxy 0.012256 0.009502 -0.002591 0.024353 -0.025275 -0.010824 31O 1f0 -0.130358 -0.079294 0.120919 -0.236308 -0.017687 0.130530 31O 1f+1 0.076693 0.118292 -0.057402 -0.026754 0.120352 0.004861 31O 1f-1 -0.217096 -0.210467 0.095212 -0.145934 -0.118416 0.119427 31O 1f+2 0.178200 0.080219 -0.150921 0.156673 0.152574 -0.036904 31O 1f-2 -0.166651 -0.167427 0.107066 -0.230264 -0.020314 0.174751 31O 1f+3 -0.185186 -0.167063 0.140101 -0.195099 -0.093611 0.120581 31O 1f-3 -0.027998 0.063469 0.067355 -0.033991 -0.062299 -0.061485 32O 1s 0.000146 -0.000011 -0.000141 0.000000 -0.000027 0.000186 32O 2s 0.000419 -0.000086 -0.000334 0.000016 -0.000062 0.000515 32O 3s -0.003062 0.002065 -0.000045 -0.000433 -0.000052 -0.003276 32O 4s 0.004374 -0.008279 0.007118 0.003178 0.003498 -0.003863 32O 5s -0.011105 0.011109 0.011856 -0.012767 -0.007649 0.046272 32O 1pz 0.000372 -0.000493 -0.002740 -0.001819 0.001326 0.000547 32O 1px -0.001888 -0.001204 0.000697 -0.000509 0.001299 0.002464 32O 1py 0.000095 0.000320 0.001188 -0.001087 0.000229 0.002237 32O 2pz 0.000366 0.003213 0.006286 0.012288 -0.009224 -0.007663 32O 2px 0.005023 0.004716 -0.005837 0.004756 -0.005064 -0.010792 32O 2py -0.000954 -0.002056 0.001198 0.002039 -0.001164 -0.004187 32O 3pz 0.000163 -0.003813 -0.011814 0.012691 -0.006537 -0.026659 32O 3px 0.004210 0.005235 -0.021559 0.001029 0.001203 0.025032 32O 3py -0.001815 -0.004182 0.022544 -0.004715 0.004399 0.015197 32O 1dz2 -0.000175 -0.000065 -0.001418 0.000213 0.004086 -0.004037 32O 1dxz -0.000672 -0.001083 0.002281 0.003838 0.002007 -0.013286 32O 1dyz -0.000540 0.000115 0.000808 0.000276 -0.003499 0.000225 32O 1dx2y2 0.002137 0.001523 -0.002093 -0.000911 -0.003293 0.006071 32O 1dxy 0.000722 -0.000756 -0.000384 0.003337 0.004256 -0.013226 32O 2dz2 0.000319 0.000148 0.001526 0.002880 0.000243 -0.005959 32O 2dxz -0.001055 -0.002223 0.003299 -0.001502 0.005043 -0.003039 32O 2dyz 0.000293 0.000934 0.000371 0.005861 -0.004561 -0.006707 32O 2dx2y2 0.002087 0.001831 -0.002027 -0.003938 -0.003248 0.009792 32O 2dxy 0.001561 0.001598 -0.002800 0.002329 -0.001198 -0.003004 32O 1f0 0.010760 0.012510 -0.008274 -0.011867 -0.020834 0.041848 32O 1f+1 -0.007912 -0.005552 0.014278 0.013248 0.010442 -0.022022 32O 1f-1 -0.012628 -0.014610 0.010383 0.020144 0.033061 -0.066378 32O 1f+2 -0.009937 -0.012781 0.006650 0.018632 0.033987 -0.068141 32O 1f-2 0.004550 0.002346 -0.006312 0.003389 0.006683 -0.017000 32O 1f+3 -0.002038 -0.007614 0.003845 0.019909 0.032430 -0.077097 32O 1f-3 0.024353 0.021027 -0.028217 -0.023343 -0.027454 0.055040 33O 1s 0.000068 0.000388 0.000178 0.001343 0.000789 0.001171 33O 2s -0.000078 0.001746 0.000570 0.005500 0.002992 0.004974 33O 3s 0.007888 -0.029639 -0.003874 -0.077933 -0.039505 -0.079859 33O 4s -0.042385 0.125135 0.009655 0.276921 0.149093 0.371787 33O 5s -0.018925 0.035476 0.051787 0.421967 0.132791 -0.273328 33O 1pz -0.001364 -0.003002 -0.003980 -0.004657 -0.001985 0.001199 33O 1px -0.003410 0.003193 0.005662 0.030415 0.016389 0.006416 33O 1py 0.007362 0.007667 0.002338 0.012054 0.004150 -0.002443 33O 2pz -0.013560 0.032813 0.007514 0.095925 0.038054 0.062031 33O 2px 0.029712 -0.059014 -0.020570 -0.193020 -0.099907 -0.121166 33O 2py -0.029830 -0.010941 -0.007231 -0.030151 -0.016034 -0.001887 33O 3pz -0.003502 -0.020224 0.007441 -0.061286 -0.007287 0.071545 33O 3px 0.019150 -0.027474 -0.023922 -0.142522 -0.053040 0.031908 33O 3py 0.000236 0.000934 -0.020015 -0.078565 -0.039627 0.021016 33O 1dz2 0.005294 -0.001448 0.021742 -0.016148 0.022835 -0.009544 33O 1dxz -0.001778 -0.005500 0.009674 0.009070 0.011777 -0.016292 33O 1dyz -0.003062 -0.007225 -0.011118 0.012157 -0.016624 -0.028360 33O 1dx2y2 0.004226 -0.013756 0.018054 -0.010483 0.014625 -0.003528 33O 1dxy -0.001325 0.010474 0.001295 0.000932 0.004225 -0.018548 33O 2dz2 0.002913 -0.011430 -0.001763 -0.010857 -0.003617 -0.001303 33O 2dxz 0.007202 -0.010618 0.002073 -0.032383 -0.010926 -0.035412 33O 2dyz -0.004591 0.007412 -0.003326 0.001860 -0.005634 -0.012783 33O 2dx2y2 -0.010116 0.013368 0.005908 0.033427 0.018516 0.022088 33O 2dxy 0.010988 -0.006542 0.004086 0.011995 0.012709 -0.001816 33O 1f0 -0.068188 -0.120308 0.037699 0.018851 -0.075340 -0.076033 33O 1f+1 -0.109741 -0.118744 -0.060144 0.073070 -0.178264 -0.045126 33O 1f-1 -0.083439 0.001637 -0.048557 0.156426 -0.061398 0.252502 33O 1f+2 -0.215851 -0.132212 -0.129148 0.136482 -0.321268 -0.022476 33O 1f-2 -0.059604 0.055013 -0.011443 0.121034 0.007231 0.292359 33O 1f+3 0.233425 0.032509 0.210530 -0.185179 0.347562 -0.042745 33O 1f-3 0.000573 0.026830 -0.052343 -0.109129 -0.078540 -0.303316 34O 1s -0.000180 -0.000610 -0.000230 -0.000785 0.001544 0.000433 34O 2s -0.000548 -0.002355 -0.000905 -0.003318 0.006249 0.001869 34O 3s 0.004818 0.029835 0.013481 0.051870 -0.090350 -0.029818 34O 4s -0.014958 -0.097032 -0.038845 -0.211029 0.318264 0.141886 34O 5s -0.006512 -0.179346 0.008031 -0.162755 0.432555 -0.054245 34O 1pz -0.005720 0.000752 -0.000518 -0.004770 0.017034 0.003184 34O 1px 0.001647 0.012803 0.001999 0.014792 -0.027660 0.000276 34O 1py -0.003379 0.010168 0.002855 0.002247 -0.009757 0.005607 34O 2pz 0.025269 0.011028 0.006696 0.024607 -0.059772 -0.012513 34O 2px -0.004779 -0.079178 -0.020997 -0.135482 0.231880 0.046021 34O 2py 0.010401 -0.013066 -0.003678 0.001860 0.008349 -0.020726 34O 3pz -0.001501 0.055852 -0.011668 0.041488 -0.080929 0.037810 34O 3px -0.018781 -0.022995 0.022818 -0.064250 0.121148 0.062486 34O 3py 0.021195 -0.031983 -0.010324 -0.019549 0.106150 0.015110 34O 1dz2 0.008370 0.007426 -0.021370 0.021664 0.013955 -0.011121 34O 1dxz 0.000849 -0.010096 -0.010135 0.015530 -0.000388 0.009097 34O 1dyz -0.004081 0.002429 0.012129 -0.015231 -0.011436 0.013355 34O 1dx2y2 0.003166 0.003071 -0.011954 0.020958 -0.009360 0.002506 34O 1dxy -0.000738 -0.008027 -0.003123 0.003406 0.005263 0.006436 34O 2dz2 -0.003510 0.009423 0.001185 0.017593 -0.025911 -0.006898 34O 2dxz 0.014075 0.017740 0.004021 0.014558 -0.018519 0.001754 34O 2dyz -0.002103 -0.001118 0.001606 -0.000639 -0.009865 0.004233 34O 2dx2y2 0.001206 -0.008602 -0.006567 -0.025646 0.047162 0.014704 34O 2dxy 0.005690 0.005438 0.000493 0.003670 0.006743 -0.003070 34O 1f0 -0.053917 0.118938 0.072567 -0.040871 -0.124394 -0.082799 34O 1f+1 0.121666 0.012570 -0.136800 0.206151 0.055013 -0.057607 34O 1f-1 0.262604 -0.253617 -0.170243 0.467850 0.043000 -0.037468 34O 1f+2 -0.069061 0.018845 0.053226 -0.042462 -0.090265 -0.022595 34O 1f-2 0.012595 -0.050707 0.014924 -0.021575 0.027927 0.047561 34O 1f+3 -0.071042 0.018510 0.089606 -0.147359 -0.016756 0.023222 34O 1f-3 -0.023279 0.101459 -0.003316 -0.073539 0.023542 -0.011378 35O 1s -0.000203 -0.000410 -0.000204 -0.001404 -0.000637 -0.001229 35O 2s -0.000617 -0.001921 -0.000996 -0.005883 -0.002845 -0.005388 35O 3s 0.006399 0.032266 0.020889 0.090892 0.049399 0.087416 35O 4s -0.015179 -0.132616 -0.091470 -0.333106 -0.203429 -0.381271 35O 5s -0.017562 -0.148819 -0.099247 -0.318086 -0.245647 -0.148136 35O 1pz 0.000230 -0.004893 0.000746 -0.009123 -0.008205 -0.007357 35O 1px 0.001255 0.007617 0.007593 0.029603 0.015522 0.003639 35O 1py -0.006528 0.005684 -0.000759 -0.000218 0.004043 -0.003023 35O 2pz -0.004029 0.005695 -0.000780 0.024569 0.019858 0.015298 35O 2px -0.011478 -0.085565 -0.066733 -0.230259 -0.144777 -0.161771 35O 2py 0.024065 -0.036128 -0.023737 -0.062716 -0.047053 -0.054257 35O 3pz -0.015061 0.035523 -0.009014 0.095702 0.050300 0.028293 35O 3px -0.007646 -0.068957 -0.072427 -0.097824 -0.085940 -0.154514 35O 3py -0.000154 0.006952 -0.021377 -0.006523 0.020520 -0.024352 35O 1dz2 -0.007505 0.004299 -0.024583 0.002485 -0.027654 0.020138 35O 1dxz -0.004101 0.010505 -0.010852 0.011752 -0.009905 -0.010799 35O 1dyz 0.001546 0.003042 0.007570 -0.010960 0.009825 0.012383 35O 1dx2y2 -0.004022 0.013929 -0.017069 0.014276 -0.011744 0.008158 35O 1dxy -0.002722 -0.007181 0.003403 0.014013 0.001386 0.007853 35O 2dz2 0.002213 0.007985 0.011022 0.029137 0.015782 0.028719 35O 2dxz -0.004724 -0.002396 0.007457 0.019066 0.006183 -0.007068 35O 2dyz -0.003547 -0.001333 0.003952 0.000234 0.002408 0.001120 35O 2dx2y2 -0.010182 -0.021160 -0.013412 -0.040385 -0.036343 -0.032237 35O 2dxy 0.010084 -0.010845 -0.013293 -0.033165 -0.013026 -0.032180 35O 1f0 0.219689 -0.369378 0.240671 -0.040352 0.242901 0.016182 35O 1f+1 -0.081289 0.068583 -0.116441 0.114008 -0.095433 0.190869 35O 1f-1 -0.001308 -0.067554 -0.024492 -0.087825 -0.104145 -0.297651 35O 1f+2 0.098683 -0.186791 0.073345 -0.033643 0.059942 -0.087809 35O 1f-2 0.172427 -0.191417 0.195405 -0.074500 0.223716 0.012009 35O 1f+3 -0.001659 -0.079072 0.031330 -0.039161 -0.025040 -0.118643 35O 1f-3 0.069340 -0.004479 0.085266 -0.060782 0.117139 -0.012354 600 601 602 603 604 605 5.20415 5.21047 5.21179 5.22243 5.22935 5.23140 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000592 -0.000616 0.001852 -0.004664 0.002261 0.002778 0Cu 2s -0.000710 -0.000886 0.002778 -0.007506 0.003816 0.004372 0Cu 3s -0.009315 -0.009966 0.030158 -0.076815 0.037539 0.045618 0Cu 4s 0.015629 0.017848 -0.054628 0.143825 -0.072027 -0.083290 0Cu 5s -0.066183 -0.042987 0.127596 -0.382985 0.216981 0.234741 0Cu 6s 0.059920 0.043534 -0.073112 0.158129 -0.084591 -0.015287 0Cu 1pz 0.002174 -0.005037 -0.004759 -0.004219 -0.008012 -0.001700 0Cu 1px 0.001351 -0.001073 -0.001337 -0.003750 -0.001281 0.004144 0Cu 1py -0.003811 -0.003364 0.004471 -0.002062 0.001499 -0.009818 0Cu 2pz -0.006437 0.021628 0.021082 0.015798 0.031018 0.007344 0Cu 2px -0.004197 0.004579 0.005474 0.017368 0.003311 -0.018032 0Cu 2py 0.014096 0.015596 -0.019428 0.007327 -0.005660 0.038355 0Cu 3pz -0.007188 -0.050256 -0.054232 -0.018904 -0.047052 -0.017927 0Cu 3px -0.002558 -0.010693 -0.010142 -0.051647 0.009561 0.045003 0Cu 3py -0.015828 -0.044939 0.046961 -0.005283 0.007198 -0.061079 0Cu 1dz2 0.012209 0.004807 0.003832 0.007920 -0.015625 -0.011940 0Cu 1dxz -0.029553 -0.007067 -0.010680 0.019388 0.007418 -0.010672 0Cu 1dyz -0.010245 0.000736 -0.003348 0.000113 -0.000227 -0.013875 0Cu 1dx2y2 -0.006016 0.002009 0.000041 -0.019854 0.015578 0.012043 0Cu 1dxy 0.014544 -0.014307 0.013077 -0.005914 0.004132 0.025926 0Cu 2dz2 -0.030444 -0.008759 -0.010865 -0.011059 0.036905 0.026654 0Cu 2dxz 0.069653 0.015023 0.022528 -0.042195 -0.023829 0.021537 0Cu 2dyz 0.023447 0.000684 0.002948 0.005711 0.001686 0.035355 0Cu 2dx2y2 0.016185 -0.004563 -0.000164 0.039758 -0.033118 -0.023043 0Cu 2dxy -0.035843 0.032974 -0.029503 0.009928 -0.005271 -0.060415 0Cu 3dz2 0.053248 0.001893 0.015060 -0.012114 -0.061172 -0.036181 0Cu 3dxz -0.110127 -0.012127 -0.017878 0.057333 0.071696 -0.020805 0Cu 3dyz -0.029040 -0.008734 0.005680 -0.019930 -0.000527 -0.063907 0Cu 3dx2y2 -0.028817 0.006705 0.002346 -0.030651 0.040619 0.014692 0Cu 3dxy 0.060201 -0.040484 0.031819 0.011982 -0.011599 0.106010 0Cu 4pz 0.137644 0.163652 0.202423 -0.046065 0.014711 0.073776 0Cu 4px 0.069634 0.034627 0.015421 0.246312 -0.140268 -0.179205 0Cu 4py -0.018071 0.187838 -0.157318 -0.080313 0.025378 0.065665 0Cu 4dz2 -0.086902 0.032930 0.093332 -0.029932 0.052664 -0.026878 0Cu 4dxz 0.035736 -0.075321 -0.014403 -0.125155 0.021073 -0.014708 0Cu 4dyz -0.086510 0.043527 0.115934 -0.014493 0.033034 -0.032860 0Cu 4dx2y2 0.073292 0.050028 -0.103384 0.170435 -0.109975 -0.003184 0Cu 4dxy -0.093315 -0.021844 0.079211 -0.017027 0.035631 -0.029301 0Cu 1f0 0.012939 -0.010332 -0.000074 0.002300 -0.004865 0.009014 0Cu 1f+1 -0.001132 -0.013259 -0.017235 0.002795 0.005542 -0.003539 0Cu 1f-1 -0.008392 -0.015354 -0.003717 0.015504 0.009008 0.005515 0Cu 1f+2 0.025166 0.014356 0.014294 0.001199 -0.019093 -0.001003 0Cu 1f-2 0.012982 -0.012665 0.012325 0.012174 -0.008783 0.004503 0Cu 1f+3 -0.013207 0.009047 -0.019428 -0.003347 0.011768 -0.008179 0Cu 1f-3 0.001295 -0.018372 0.009999 0.007642 -0.000447 -0.002606 1Cu 1s -0.001025 0.000181 -0.001627 0.004906 -0.002298 -0.002498 1Cu 2s -0.001297 0.000270 -0.002448 0.007476 -0.003450 -0.003562 1Cu 3s -0.016280 0.002951 -0.026518 0.080082 -0.037429 -0.040399 1Cu 4s 0.027501 -0.005385 0.048046 -0.146119 0.067846 0.070031 1Cu 5s -0.088950 -0.002181 -0.102051 0.350366 -0.152258 -0.133432 1Cu 6s 0.061435 -0.021440 0.059594 -0.168902 0.081198 -0.009791 1Cu 1pz -0.002417 -0.005667 -0.005314 -0.005260 -0.008875 -0.001645 1Cu 1px -0.000971 -0.000943 -0.001755 -0.003796 -0.001829 0.004008 1Cu 1py 0.003330 -0.004274 0.004962 -0.002575 0.001782 -0.011087 1Cu 2pz 0.008312 0.024843 0.023975 0.019740 0.034025 0.007100 1Cu 2px 0.002851 0.003980 0.007601 0.017472 0.005456 -0.017159 1Cu 2py -0.012497 0.019896 -0.021894 0.009118 -0.006712 0.043161 1Cu 3pz -0.003772 -0.061631 -0.064766 -0.024213 -0.049130 -0.017312 1Cu 3px 0.003592 -0.008948 -0.017570 -0.051288 0.006068 0.040859 1Cu 3py 0.015733 -0.057812 0.055425 -0.006637 0.008526 -0.067637 1Cu 1dz2 0.009037 -0.011912 -0.008320 -0.003304 0.015370 0.010031 1Cu 1dxz -0.021828 0.014532 0.020627 -0.017469 -0.014662 0.009124 1Cu 1dyz -0.007228 -0.003155 0.007409 -0.000180 -0.000798 0.015020 1Cu 1dx2y2 -0.004792 -0.001794 0.005314 0.014725 -0.010748 -0.006600 1Cu 1dxy 0.009649 0.025809 -0.019989 0.001235 -0.002646 -0.026815 1Cu 2dz2 -0.022366 0.025342 0.021018 0.001135 -0.037690 -0.023339 1Cu 2dxz 0.051393 -0.031975 -0.045404 0.039490 0.039404 -0.019528 1Cu 2dyz 0.017226 0.005328 -0.012309 -0.004952 0.000745 -0.038258 1Cu 2dx2y2 0.013181 0.003830 -0.011993 -0.029850 0.024588 0.012573 1Cu 2dxy -0.023980 -0.058745 0.045226 0.000467 0.002599 0.064007 1Cu 3dz2 0.039869 -0.029247 -0.030620 0.023100 0.068478 0.037055 1Cu 3dxz -0.081519 0.037452 0.053787 -0.060154 -0.089184 0.025631 1Cu 3dyz -0.020271 -0.003714 0.007731 0.017208 -0.001890 0.069848 1Cu 3dx2y2 -0.023638 -0.004043 0.015222 0.024516 -0.039220 -0.010278 1Cu 3dxy 0.040247 0.078029 -0.056587 -0.024532 0.011981 -0.117340 1Cu 4pz -0.063296 0.230305 0.264424 -0.041276 -0.000779 0.068751 1Cu 4px -0.061683 0.027761 0.056340 0.236521 -0.125541 -0.146517 1Cu 4py -0.000746 0.253467 -0.206739 -0.085742 0.026489 0.072351 1Cu 4dz2 -0.091846 -0.026212 -0.076904 0.002725 -0.055910 0.048049 1Cu 4dxz 0.043506 0.058597 0.010998 0.130751 0.012796 0.041249 1Cu 4dyz -0.095427 -0.016456 -0.084840 -0.017126 -0.047513 0.034990 1Cu 4dx2y2 0.076860 -0.026372 0.090414 -0.164985 0.090356 -0.046647 1Cu 4dxy -0.093255 0.027323 -0.065319 0.026074 -0.056980 0.033935 1Cu 1f0 -0.010324 -0.010501 0.002570 -0.000128 -0.002960 0.012829 1Cu 1f+1 -0.004560 -0.013072 -0.016558 0.004425 0.003320 -0.004990 1Cu 1f-1 0.004111 -0.019845 -0.004654 0.017630 0.010032 0.006609 1Cu 1f+2 -0.015528 0.015797 0.017556 0.002464 -0.023375 -0.002703 1Cu 1f-2 -0.008302 -0.013324 0.014478 0.012997 -0.010123 0.004741 1Cu 1f+3 0.005590 0.007619 -0.021116 0.000720 0.008768 -0.012012 1Cu 1f-3 -0.000788 -0.017774 0.009836 0.009473 -0.002679 -0.004826 2C 1s 0.000373 0.002481 0.001382 -0.001800 -0.003146 -0.001813 2C 2s 0.000325 0.000889 0.001133 -0.002973 -0.004821 -0.003220 2C 3s 0.032129 0.273722 0.101305 0.073726 0.036277 0.079833 2C 4s -0.174364 -1.527207 -0.558631 -0.131469 0.157181 -0.170499 2C 5s 0.072698 0.296514 -0.100819 -0.280549 -0.435787 -0.392768 2C 1pz 0.007589 0.026776 0.016499 0.034508 0.027263 0.024026 2C 1px -0.007435 0.003120 0.013184 -0.009609 0.011377 0.011592 2C 1py -0.000056 0.021924 0.003001 0.009408 0.012704 0.018860 2C 2pz -0.129076 -0.845742 -0.226570 -0.114638 0.065699 -0.056400 2C 2px 0.080747 -0.140037 -0.147723 0.109906 -0.075713 -0.098924 2C 2py -0.025242 -0.561932 -0.185644 0.111275 0.202556 0.001074 2C 3pz 0.005319 -0.025870 -0.039837 -0.101207 -0.110348 -0.121752 2C 3px -0.003980 -0.020045 -0.012765 0.028302 -0.024480 -0.053960 2C 3py 0.003542 0.024105 -0.040754 -0.051661 -0.094766 -0.054557 2C 1dz2 0.000489 -0.030998 -0.036486 0.022367 0.025401 0.016308 2C 1dxz -0.009582 -0.014626 -0.010384 -0.009302 0.017587 0.014938 2C 1dyz -0.002171 -0.057932 0.006990 0.017833 0.018963 0.004980 2C 1dx2y2 0.000798 0.018230 -0.009522 -0.002573 -0.005256 0.003634 2C 1dxy -0.007028 -0.013742 0.008959 -0.012119 0.004606 0.006431 2C 2dz2 -0.048053 -0.182124 -0.100804 -0.042331 0.073628 0.047963 2C 2dxz 0.027827 -0.075882 -0.116881 0.132104 0.061559 0.014912 2C 2dyz -0.015034 -0.280999 -0.042824 -0.041909 -0.039771 -0.084617 2C 2dx2y2 0.029154 0.092125 -0.013583 -0.009013 -0.067424 -0.029227 2C 2dxy -0.021463 -0.064148 0.027099 -0.004816 -0.048112 -0.043120 2C 1f0 -0.009668 -0.001501 -0.066773 -0.024019 0.015274 0.017575 2C 1f+1 -0.000971 -0.015049 -0.024203 -0.004411 -0.019988 -0.018587 2C 1f-1 -0.013660 -0.077009 -0.037646 -0.009656 0.017882 0.000338 2C 1f+2 0.001426 0.046194 -0.040522 0.019290 0.027208 0.030972 2C 1f-2 0.001875 -0.036900 -0.036780 0.018070 0.001466 -0.011003 2C 1f+3 0.007712 -0.000490 0.010337 0.023992 0.009733 0.008935 2C 1f-3 -0.003234 -0.019806 0.020790 -0.030945 -0.032602 -0.031858 3C 1s 0.000273 -0.001853 0.002239 0.001155 -0.002896 0.002541 3C 2s 0.000109 -0.001940 0.000612 0.001286 -0.004549 0.004293 3C 3s 0.025823 -0.094384 0.268675 0.036384 0.072389 -0.076134 3C 4s -0.151794 0.574951 -1.481249 -0.280711 -0.020053 0.077720 3C 5s -0.026188 -0.003614 0.314532 -0.086321 -0.418820 0.548414 3C 1pz 0.007804 0.003231 0.019950 0.006341 0.013899 -0.016799 3C 1px -0.020514 -0.003247 0.014619 -0.007546 0.016826 0.001390 3C 1py -0.005713 0.015020 -0.026225 0.000490 -0.034265 0.036186 3C 2pz -0.112525 0.152523 -0.489444 -0.170795 0.141408 -0.072963 3C 2px 0.169319 0.119665 -0.315579 -0.015212 0.017053 -0.156985 3C 2py 0.129055 -0.264093 0.806554 0.128317 0.009807 -0.092361 3C 3pz -0.037158 0.023876 0.035051 0.003564 -0.060407 0.107589 3C 3px 0.061799 -0.002055 -0.000851 0.023360 -0.066157 0.020042 3C 3py 0.032556 -0.015331 0.022190 0.046867 0.119577 -0.158869 3C 1dz2 0.011241 -0.025575 0.005422 0.005934 -0.016857 0.000641 3C 1dxz -0.017476 -0.001075 -0.018599 -0.009537 0.008838 0.000080 3C 1dyz -0.001310 0.008725 0.050161 0.007986 -0.016321 0.017827 3C 1dx2y2 -0.011950 -0.031159 0.028215 0.007264 -0.021647 0.024603 3C 1dxy 0.023531 -0.009938 0.027979 0.013557 -0.020474 0.000053 3C 2dz2 -0.014493 -0.058899 0.055109 -0.010984 0.020117 -0.023396 3C 2dxz 0.026427 0.022787 -0.104456 -0.018397 0.020269 -0.034360 3C 2dyz 0.088177 0.002497 0.244973 0.037570 0.064960 -0.096904 3C 2dx2y2 0.079862 -0.140903 0.149343 0.082984 -0.114326 0.031706 3C 2dxy -0.115155 -0.052695 0.168898 -0.023954 0.034892 0.061011 3C 1f0 0.002718 -0.030359 0.035422 0.016136 -0.023906 0.014728 3C 1f+1 -0.002965 -0.029742 -0.020320 0.001756 -0.039852 0.031289 3C 1f-1 0.019302 0.077809 0.012635 0.003340 0.006261 -0.009754 3C 1f+2 0.028281 -0.033882 0.050895 0.025254 -0.007872 -0.013009 3C 1f-2 -0.011812 0.022524 0.052892 -0.008513 0.026797 -0.008337 3C 1f+3 0.017655 0.033554 -0.050723 0.007056 -0.021536 0.008692 3C 1f-3 0.027500 -0.021082 0.002084 0.014603 0.003575 -0.028951 4C 1s -0.000399 -0.001364 -0.000190 -0.000538 -0.000764 -0.000441 4C 2s -0.000436 0.000747 0.000557 -0.000962 -0.001667 -0.000582 4C 3s -0.037532 -0.355942 -0.099268 -0.131423 -0.103316 -0.145487 4C 4s 0.190170 1.650886 0.443776 0.640999 0.563720 0.704857 4C 5s 0.100472 -0.011684 0.062086 0.269712 0.319833 0.259088 4C 1pz 0.000831 0.061321 0.005532 -0.036384 -0.033177 -0.022530 4C 1px 0.011009 0.011099 -0.006167 0.014726 -0.018940 -0.019034 4C 1py 0.008888 0.030414 0.027277 -0.007236 -0.039113 -0.014892 4C 2pz -0.069696 -0.796773 -0.208160 0.209492 0.301812 0.085174 4C 2px -0.043604 -0.120235 -0.100405 -0.051617 0.260264 0.220740 4C 2py -0.065344 -0.471075 -0.239807 0.095475 0.311869 0.148222 4C 3pz 0.097105 -0.054766 -0.129051 -0.078601 -0.244762 -0.252343 4C 3px -0.011315 -0.015750 -0.041987 -0.097617 -0.046381 0.040295 4C 3py 0.047364 -0.041758 -0.087512 -0.104345 -0.106765 -0.191204 4C 1dz2 -0.000176 0.010350 -0.022974 -0.003303 0.013836 -0.017122 4C 1dxz -0.011972 -0.005484 -0.007843 -0.020250 0.008272 0.000587 4C 1dyz -0.000600 0.009308 0.021368 0.008365 -0.008232 0.011071 4C 1dx2y2 -0.003814 0.023448 -0.014020 0.015148 0.029632 0.008341 4C 1dxy 0.006054 0.011638 0.004527 -0.004329 0.019332 0.016337 4C 2dz2 -0.007518 0.239016 0.050555 -0.128000 -0.155538 -0.009418 4C 2dxz 0.053768 0.088176 -0.065552 0.028736 -0.098883 -0.049058 4C 2dyz 0.052839 0.382343 0.167152 -0.000150 -0.054590 -0.010337 4C 2dx2y2 0.009194 -0.027002 -0.079350 0.120803 0.163307 0.155229 4C 2dxy 0.030169 0.130404 -0.048141 0.152820 0.071419 0.067277 4C 1f0 0.001741 -0.053055 0.058277 -0.003435 -0.028649 -0.043791 4C 1f+1 -0.008477 -0.051710 0.001765 -0.057472 -0.046260 -0.056095 4C 1f-1 -0.002544 -0.096572 -0.022501 0.022704 0.030820 0.007343 4C 1f+2 0.011371 0.055651 0.074812 0.034351 0.012293 0.017465 4C 1f-2 -0.012425 -0.032338 0.020719 0.002300 0.026094 0.025780 4C 1f+3 -0.020996 0.000208 -0.011314 0.010809 0.017227 0.014727 4C 1f-3 -0.011740 -0.033582 -0.005164 -0.048187 -0.063073 -0.044809 5C 1s -0.000670 0.000092 -0.001159 -0.000015 -0.000461 0.000854 5C 2s -0.000998 -0.000734 0.001084 0.000476 -0.000928 0.001553 5C 3s -0.009103 0.095743 -0.358641 -0.024245 -0.150021 0.124890 5C 4s 0.050631 -0.431375 1.653810 0.098544 0.732670 -0.633885 5C 5s -0.137297 -0.008255 0.020779 0.007503 0.306041 -0.370821 5C 1pz -0.000919 -0.035258 0.029375 0.007663 -0.014421 0.025203 5C 1px 0.021971 -0.003542 0.004067 0.034502 -0.025057 0.003905 5C 1py -0.006450 0.010371 -0.058627 -0.006556 0.042119 -0.033911 5C 2pz -0.164326 0.248500 -0.504531 0.018688 0.142555 -0.134851 5C 2px 0.271953 0.086403 0.055722 -0.544931 0.266052 -0.119610 5C 2py 0.174578 -0.262765 0.807099 0.102299 -0.279818 0.212930 5C 3pz -0.029260 0.033503 -0.029269 -0.104766 -0.150212 0.159219 5C 3px -0.168225 0.041552 0.049049 -0.114234 -0.030640 0.205628 5C 3py 0.100885 -0.058301 0.012004 0.096770 0.173364 -0.341118 5C 1dz2 -0.002281 -0.022918 -0.025121 0.023373 -0.007337 0.018286 5C 1dxz -0.004581 -0.008038 -0.006385 0.004436 -0.006619 0.012205 5C 1dyz -0.003280 0.020972 -0.007071 -0.021532 -0.009483 0.010227 5C 1dx2y2 -0.001518 -0.020328 0.013307 -0.008805 0.028996 0.007938 5C 1dxy -0.005188 -0.002762 -0.011257 0.018258 0.000506 -0.007944 5C 2dz2 -0.111430 -0.047301 -0.177581 -0.001109 -0.104560 0.084663 5C 2dxz 0.164904 -0.089987 0.105575 -0.007642 -0.128798 0.030638 5C 2dyz 0.109071 0.149708 -0.311762 -0.068449 -0.003035 -0.019800 5C 2dx2y2 0.153647 0.037050 -0.127690 -0.135929 0.159254 -0.239313 5C 2dxy -0.301435 0.079075 -0.267493 0.011059 0.083758 0.046303 5C 1f0 0.033485 -0.022790 0.044504 0.004190 -0.049380 0.041972 5C 1f+1 -0.020178 0.009772 -0.032217 0.026554 -0.051400 0.052728 5C 1f-1 0.002039 -0.093173 -0.005302 -0.014456 -0.004462 0.002253 5C 1f+2 -0.012821 -0.006298 0.065376 0.009103 -0.029068 0.023192 5C 1f-2 -0.026626 -0.041694 0.042900 0.039305 0.010518 -0.025085 5C 1f+3 -0.047176 0.000811 -0.077099 -0.002777 -0.035607 0.039029 5C 1f-3 -0.012042 0.009494 0.069982 -0.013168 0.066635 -0.036330 6C 1s -0.000540 -0.000161 0.001344 0.000048 0.000414 -0.000709 6C 2s -0.001498 0.000580 -0.000707 -0.000530 0.000880 -0.001200 6C 3s 0.032637 -0.088218 0.351643 0.061896 0.118832 -0.165524 6C 4s -0.133613 0.397365 -1.625444 -0.282273 -0.580778 0.826857 6C 5s -0.047420 0.033175 0.014683 -0.057619 -0.291451 0.407240 6C 1pz 0.009996 -0.033454 0.027457 0.003971 -0.010116 0.028119 6C 1px -0.015755 -0.007060 0.011236 0.033078 -0.025732 0.009329 6C 1py -0.017150 0.010687 -0.058392 -0.001741 0.034818 -0.040319 6C 2pz 0.023759 0.243895 -0.495339 0.046703 0.122056 -0.192865 6C 2px -0.305445 0.105658 0.004507 -0.525348 0.199736 -0.084506 6C 2py 0.066011 -0.267089 0.809998 0.061297 -0.232257 0.285934 6C 3pz 0.071290 0.010596 -0.038480 -0.105143 -0.141971 0.165350 6C 3px 0.204144 0.019243 0.018247 -0.111564 0.000915 0.187098 6C 3py -0.167929 -0.020334 0.039240 0.097260 0.151523 -0.343067 6C 1dz2 0.002674 0.021952 0.025613 -0.017284 0.004403 -0.022246 6C 1dxz -0.004363 0.009517 0.007377 -0.000904 0.000259 -0.017447 6C 1dyz -0.005885 -0.020072 0.007916 0.021414 0.008964 -0.009421 6C 1dx2y2 0.000884 0.019548 -0.011376 0.003328 -0.023074 -0.000660 6C 1dxy -0.000964 0.005396 0.012316 -0.022382 0.002529 0.011246 6C 2dz2 -0.089760 0.044460 0.178299 0.019357 0.070586 -0.086458 6C 2dxz 0.119117 0.092115 -0.111078 0.030125 0.132941 -0.075881 6C 2dyz 0.171929 -0.147412 0.304780 0.079471 0.017718 -0.015150 6C 2dx2y2 0.227312 -0.039767 0.123887 0.110761 -0.099626 0.237225 6C 2dxy -0.228591 -0.072518 0.278846 -0.013175 -0.113546 0.016979 6C 1f0 -0.011098 -0.028270 0.045253 -0.002492 -0.042234 0.056609 6C 1f+1 0.027566 0.014261 -0.029812 0.018517 -0.040972 0.056994 6C 1f-1 -0.009126 -0.085525 -0.010495 -0.019546 -0.003967 0.004326 6C 1f+2 0.034302 -0.000840 0.059011 0.005935 -0.022342 0.023243 6C 1f-2 0.029262 -0.046198 0.045581 0.043822 0.011338 -0.033200 6C 1f+3 0.036450 -0.005647 -0.088275 -0.008733 -0.025004 0.038955 6C 1f-3 0.013986 0.009621 0.060816 -0.002405 0.059289 -0.048253 7C 1s -0.000324 0.001162 0.000308 0.000664 0.000751 0.000564 7C 2s -0.000826 -0.001060 -0.000364 0.001195 0.001753 0.000879 7C 3s 0.006548 0.352652 0.101253 0.152925 0.062657 0.107589 7C 4s -0.001144 -1.630415 -0.459180 -0.748785 -0.365162 -0.524406 7C 5s 0.117140 -0.021343 -0.083217 -0.277894 -0.274670 -0.230015 7C 1pz 0.009139 0.056769 0.005162 -0.040928 -0.026323 -0.014928 7C 1px -0.009845 0.017639 -0.002049 0.009677 -0.020387 -0.018586 7C 1py 0.005228 0.030447 0.028827 -0.011788 -0.035879 -0.010439 7C 2pz -0.088771 -0.744439 -0.209688 0.279607 0.259927 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0.004124 -0.008307 -0.002121 0.015210 32O 1dxy 0.006346 -0.000442 0.005560 -0.028141 0.013435 0.003997 32O 2dz2 -0.001203 -0.001830 0.002320 -0.012271 -0.000407 -0.001420 32O 2dxz 0.009109 0.000408 -0.000456 -0.000236 0.007113 -0.007353 32O 2dyz -0.013088 -0.000676 -0.001354 -0.000121 -0.020347 -0.005547 32O 2dx2y2 -0.002804 -0.002008 0.002110 -0.003451 0.003768 0.014191 32O 2dxy -0.004021 -0.001469 0.005175 -0.025320 0.006772 0.016604 32O 1f0 -0.013955 -0.013097 0.018553 -0.037721 0.016234 0.071399 32O 1f+1 0.003551 0.018429 -0.006629 0.054526 -0.032980 -0.062569 32O 1f-1 0.033759 0.014417 -0.005490 -0.024099 0.020297 -0.048950 32O 1f+2 0.044769 0.002141 0.004873 -0.081608 0.048730 -0.016529 32O 1f-2 0.016325 -0.003777 0.019800 -0.106831 0.058820 0.057428 32O 1f+3 0.050685 -0.006027 0.046024 -0.227588 0.124778 0.088936 32O 1f-3 -0.011047 -0.024472 0.038714 -0.155146 0.090535 0.164115 33O 1s 0.000251 0.000864 0.000324 -0.000718 0.000546 0.000797 33O 2s 0.000794 0.003389 0.001451 -0.000945 0.002512 0.003239 33O 3s -0.008369 -0.058390 -0.027825 -0.029961 -0.047897 -0.054909 33O 4s 0.043546 0.178313 0.126101 0.159918 0.226938 0.238899 33O 5s -0.116504 -0.012959 -0.144031 0.464889 -0.122200 -0.205680 33O 1pz -0.000305 -0.004493 -0.002042 -0.012679 0.010856 0.008778 33O 1px -0.005271 0.005729 0.000804 0.000848 -0.002206 -0.008654 33O 1py 0.008437 -0.002494 -0.003732 -0.000854 -0.004760 0.009123 33O 2pz -0.006154 0.059138 0.023713 0.151673 0.030219 0.016765 33O 2px 0.006798 -0.086040 -0.043877 -0.117392 -0.054803 -0.041755 33O 2py -0.023720 0.004591 0.009083 0.029068 0.014864 -0.014848 33O 3pz -0.026346 0.108446 0.076060 0.004702 0.110440 0.064523 33O 3px 0.026494 0.013647 -0.012097 -0.116945 0.003353 0.047856 33O 3py 0.074972 0.061923 0.035757 0.004786 0.016809 0.062557 33O 1dz2 0.008058 -0.002503 0.014502 0.017470 0.000962 -0.004871 33O 1dxz 0.000631 0.010231 -0.000468 0.027100 0.010481 0.009546 33O 1dyz -0.015749 0.007805 -0.023974 0.027784 -0.002692 -0.003696 33O 1dx2y2 0.012316 -0.001587 -0.001814 -0.008860 -0.007701 -0.011635 33O 1dxy -0.013628 0.002521 0.010915 0.023010 -0.003788 -0.008298 33O 2dz2 -0.003151 0.003092 -0.007191 0.016040 0.004836 -0.001170 33O 2dxz 0.004002 -0.035569 -0.010652 -0.055132 -0.022816 -0.015904 33O 2dyz 0.001386 0.002268 -0.001638 0.014033 -0.002656 0.004154 33O 2dx2y2 -0.000371 0.024417 0.016745 0.031996 0.010751 0.009008 33O 2dxy -0.007098 0.001289 -0.002794 -0.008027 -0.000889 -0.007397 33O 1f0 -0.061572 0.068126 -0.178575 0.091951 0.047825 0.030929 33O 1f+1 -0.093843 0.064627 -0.209714 0.031268 0.016868 0.000856 33O 1f-1 0.030297 0.003668 -0.070098 -0.307804 -0.106543 -0.073994 33O 1f+2 -0.147815 0.083801 -0.292277 0.032276 0.038789 0.030931 33O 1f-2 0.075207 -0.038452 0.018954 -0.324293 -0.089216 -0.046240 33O 1f+3 0.141570 -0.045607 0.187538 -0.010903 -0.034510 -0.038777 33O 1f-3 -0.092072 0.018675 0.052830 0.312223 0.019940 0.011533 34O 1s -0.001036 0.000185 0.000599 0.000966 -0.000507 -0.000139 34O 2s -0.004820 0.000581 0.003280 0.002407 -0.000443 -0.002068 34O 3s 0.083987 -0.003194 -0.076158 -0.009314 -0.029434 0.067544 34O 4s -0.404375 0.008941 0.307308 0.004090 0.157802 -0.362549 34O 5s 0.135241 0.024628 0.060146 -0.587429 0.314372 -0.003729 34O 1pz -0.002073 0.002991 -0.005356 0.009994 0.002334 0.005268 34O 1px 0.004239 0.000729 -0.016438 0.021917 -0.001101 0.000825 34O 1py 0.003916 -0.003957 0.008542 -0.002363 0.008826 -0.000578 34O 2pz 0.024168 -0.008649 -0.001713 -0.025324 0.004162 0.000271 34O 2px -0.162250 -0.005294 0.206693 -0.144174 0.136867 -0.175451 34O 2py 0.006600 0.001073 -0.044385 0.040234 -0.058370 0.038937 34O 3pz -0.010183 -0.029774 0.036526 0.137856 -0.008377 -0.032956 34O 3px -0.025812 -0.000809 0.122371 -0.086465 0.105796 -0.110339 34O 3py 0.034517 0.011323 -0.124044 -0.076967 0.003871 0.089065 34O 1dz2 -0.015494 0.010688 0.006064 0.002905 0.003799 -0.011767 34O 1dxz -0.003273 0.023280 0.005233 0.001765 0.005674 0.000230 34O 1dyz -0.024618 -0.012352 -0.001486 0.018576 -0.025590 -0.006010 34O 1dx2y2 -0.011079 0.012569 -0.002451 0.006421 -0.024340 0.023483 34O 1dxy 0.003036 0.010694 0.007668 0.001151 0.000175 -0.000563 34O 2dz2 0.019726 0.005422 -0.035489 0.020053 -0.028633 0.028612 34O 2dxz 0.008543 -0.006876 -0.014134 0.006993 0.003381 0.014866 34O 2dyz -0.011293 0.000830 0.005463 0.003445 -0.006923 -0.007841 34O 2dx2y2 -0.042813 -0.004531 0.064071 -0.029067 0.040202 -0.048056 34O 2dxy 0.008899 -0.004383 -0.016483 0.017435 -0.020005 0.015639 34O 1f0 0.303196 -0.110321 -0.028810 -0.128081 0.368102 -0.180501 34O 1f+1 -0.034988 0.050650 0.011409 -0.010013 0.048187 -0.037956 34O 1f-1 0.030870 0.470284 0.131708 -0.033415 0.084383 -0.041302 34O 1f+2 0.185225 0.005459 0.005216 -0.086719 0.267572 -0.177397 34O 1f-2 -0.121761 0.050599 0.008503 0.063353 -0.094252 -0.002548 34O 1f+3 0.017548 -0.076217 -0.009670 -0.000788 -0.000742 -0.001499 34O 1f-3 -0.053464 -0.152269 -0.042794 0.025962 -0.006424 -0.016071 35O 1s -0.000037 0.000692 0.000170 0.000109 -0.000818 -0.000495 35O 2s -0.000506 0.002985 0.000378 0.001710 -0.001422 -0.000565 35O 3s 0.015763 -0.058824 -0.002500 -0.056710 -0.019238 -0.025108 35O 4s -0.103751 0.223352 -0.025402 0.312408 0.155136 0.161254 35O 5s 0.078173 -0.136806 -0.059121 -0.089386 0.332460 0.126115 35O 1pz 0.006935 -0.003554 0.002150 -0.001506 -0.002193 -0.012042 35O 1px -0.002596 -0.002256 0.003274 0.000791 -0.003845 -0.008850 35O 1py -0.004192 -0.005158 -0.000257 0.001623 -0.013644 -0.001586 35O 2pz -0.018438 0.003898 -0.009583 0.013273 0.036001 0.046609 35O 2px -0.028127 0.097057 -0.022911 0.133768 0.133057 0.121553 35O 2py -0.006214 0.043242 -0.002654 0.050707 0.091383 0.061944 35O 3pz 0.009492 0.137903 0.020169 0.065603 0.015073 0.047478 35O 3px -0.026347 0.010643 -0.063812 -0.003495 0.129348 0.099463 35O 3py -0.055723 0.070644 0.019291 0.054951 0.024841 0.102952 35O 1dz2 -0.004735 -0.004190 0.016904 0.007733 0.017895 0.012751 35O 1dxz -0.005837 -0.003337 0.011380 0.010539 -0.008200 -0.015126 35O 1dyz 0.015743 -0.006828 0.004005 -0.011399 0.014056 0.012911 35O 1dx2y2 0.000232 -0.007997 0.018209 -0.012623 -0.008456 -0.013492 35O 1dxy -0.008356 -0.002086 -0.009086 -0.014878 -0.008837 -0.006207 35O 2dz2 0.008901 -0.023464 0.002965 -0.027678 -0.024676 -0.026903 35O 2dxz -0.001587 0.003865 -0.002074 0.001967 0.007413 -0.003767 35O 2dyz 0.004529 -0.001912 0.000304 -0.007344 0.005404 -0.001414 35O 2dx2y2 -0.003203 0.029964 -0.006994 0.034558 0.033572 0.024818 35O 2dxy -0.010772 0.024548 0.005446 0.025881 0.028140 0.030850 35O 1f0 0.069115 0.103224 -0.380554 -0.095960 0.054551 0.042832 35O 1f+1 -0.004654 -0.021710 0.027398 0.023665 0.158351 0.131607 35O 1f-1 -0.078907 0.042263 -0.046578 -0.118429 -0.322004 -0.299473 35O 1f+2 -0.008755 0.059210 -0.201039 0.023833 -0.005524 -0.008095 35O 1f-2 0.079781 0.049377 -0.162291 -0.034265 0.046186 0.053119 35O 1f+3 -0.031102 0.036721 -0.084673 -0.000578 -0.070582 -0.077673 35O 1f-3 0.044102 -0.009761 0.028457 0.049589 0.036115 0.048550 606 607 608 609 610 611 5.24304 5.24724 5.26002 5.26736 5.27154 5.30273 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000561 0.000908 -0.003607 0.000982 -0.000050 0.009849 0Cu 2s 0.001461 0.001316 -0.005867 0.001788 0.000019 0.012812 0Cu 3s -0.005218 0.014707 -0.059456 0.016511 -0.000650 0.157304 0Cu 4s -0.012566 -0.026128 0.111266 -0.032718 0.000203 -0.259174 0Cu 5s 0.343420 0.047250 -0.381271 0.141641 0.024789 0.364284 0Cu 6s -0.003372 -0.029239 0.174801 -0.057904 -0.005917 0.044224 0Cu 1pz -0.000357 0.001483 0.001369 -0.001275 -0.000228 -0.000942 0Cu 1px 0.000603 0.000278 -0.005534 0.001604 -0.000218 0.003551 0Cu 1py 0.001066 0.001741 -0.000382 -0.000048 -0.000307 0.004429 0Cu 2pz 0.001509 -0.005786 -0.006474 0.005475 0.000876 0.004167 0Cu 2px -0.002648 -0.001255 0.025331 -0.007448 0.001053 -0.016098 0Cu 2py -0.004188 -0.007115 0.002426 0.000073 0.001283 -0.018894 0Cu 3pz -0.003228 0.009418 0.019756 -0.012735 -0.001317 -0.011703 0Cu 3px 0.006282 0.003779 -0.071418 0.021756 -0.003350 0.047786 0Cu 3py 0.006943 0.013805 -0.010836 0.000584 -0.002603 0.045253 0Cu 1dz2 -0.017425 -0.013078 -0.011823 0.003264 0.041619 -0.041821 0Cu 1dxz -0.022154 -0.004746 -0.018882 0.015946 0.014645 -0.059174 0Cu 1dyz 0.002373 -0.040089 -0.005276 -0.041143 -0.009113 -0.003243 0Cu 1dx2y2 0.033013 -0.002566 0.038057 -0.004229 0.033910 0.092702 0Cu 1dxy 0.004753 -0.012399 -0.013170 -0.007615 0.006892 0.028302 0Cu 2dz2 0.034113 0.044854 0.035598 0.004299 -0.104305 0.100875 0Cu 2dxz 0.043119 0.009021 0.047968 -0.041285 -0.035088 0.143143 0Cu 2dyz -0.008304 0.130745 0.024529 0.131320 0.010503 0.007248 0Cu 2dx2y2 -0.063611 0.010938 -0.091787 0.016282 -0.081957 -0.222175 0Cu 2dxy -0.006296 0.044823 0.031899 0.033352 -0.021213 -0.069627 0Cu 3dz2 -0.020860 -0.089354 -0.102331 -0.068652 0.185544 -0.183404 0Cu 3dxz -0.028048 -0.012196 -0.102655 0.084886 0.049690 -0.261440 0Cu 3dyz 0.025635 -0.258126 -0.105534 -0.378554 0.051034 -0.016482 0Cu 3dx2y2 0.038262 -0.023220 0.169323 -0.064997 0.132282 0.395970 0Cu 3dxy -0.011590 -0.098272 -0.048675 -0.132621 0.059545 0.137392 0Cu 4pz 0.025093 -0.008781 -0.079705 0.040948 0.007177 0.032232 0Cu 4px -0.069834 -0.015205 0.264695 -0.086737 0.007916 -0.192270 0Cu 4py -0.022650 -0.025717 0.011034 0.007517 -0.001667 -0.201722 0Cu 4dz2 0.097165 -0.210917 0.030766 0.055086 -0.103241 0.021241 0Cu 4dxz 0.087383 0.060021 -0.113192 0.030584 -0.038088 -0.054961 0Cu 4dyz 0.032040 -0.611211 0.152791 0.204685 -0.062166 0.067337 0Cu 4dx2y2 -0.117323 -0.102323 0.217803 -0.059232 -0.082007 0.101862 0Cu 4dxy -0.078774 -0.232151 -0.088645 0.114147 -0.080949 -0.115731 0Cu 1f0 -0.017164 -0.002917 -0.001534 0.002277 -0.006053 0.027772 0Cu 1f+1 0.012168 -0.002579 0.001638 -0.003145 0.005839 -0.018465 0Cu 1f-1 0.001891 -0.002647 0.005136 0.006673 0.000638 0.004874 0Cu 1f+2 0.019626 -0.000499 0.007430 0.003107 0.002953 -0.028125 0Cu 1f-2 0.008554 0.003292 -0.002575 -0.015991 0.003366 -0.009474 0Cu 1f+3 0.023151 -0.002444 0.004276 0.000724 -0.002615 -0.037407 0Cu 1f-3 0.015076 -0.001803 0.001556 0.007640 -0.003430 -0.029890 1Cu 1s 0.000329 -0.000973 -0.003719 0.001252 -0.000072 -0.009717 1Cu 2s 0.003096 -0.001457 -0.005965 0.002154 0.000012 -0.012813 1Cu 3s 0.009759 -0.015840 -0.061181 0.020841 -0.000963 -0.155456 1Cu 4s -0.042519 0.028660 0.113987 -0.040231 0.000481 0.257729 1Cu 5s 0.437475 -0.067852 -0.388492 0.156927 0.026832 -0.380501 1Cu 6s -0.045759 0.036104 0.174907 -0.067436 -0.006060 -0.041155 1Cu 1pz 0.001331 0.001685 -0.001523 0.001059 0.000428 -0.000990 1Cu 1px -0.001330 0.000461 0.005571 -0.001777 0.000288 0.003652 1Cu 1py 0.000227 0.001820 0.000136 -0.000153 0.000452 0.004521 1Cu 2pz -0.005537 -0.006556 0.007080 -0.004635 -0.001695 0.004348 1Cu 2px 0.006331 -0.002056 -0.025475 0.008246 -0.001344 -0.016507 1Cu 2py -0.001055 -0.007464 -0.001482 0.000766 -0.001854 -0.019295 1Cu 3pz 0.011590 0.010464 -0.020775 0.011373 0.002934 -0.012056 1Cu 3px -0.019339 0.005732 0.071594 -0.024122 0.003998 0.048783 1Cu 3py 0.003160 0.014703 0.009480 -0.002347 0.003563 0.046161 1Cu 1dz2 -0.019870 0.009739 -0.013759 -0.000950 0.043057 0.042866 1Cu 1dxz -0.022353 0.006226 -0.020258 0.015105 0.015386 0.060313 1Cu 1dyz 0.001482 0.029350 -0.008621 -0.052303 -0.006059 0.003154 1Cu 1dx2y2 0.034698 0.002133 0.039429 -0.005538 0.034263 -0.094718 1Cu 1dxy 0.009257 0.008324 -0.014356 -0.010867 0.008117 -0.029674 1Cu 2dz2 0.038090 -0.031728 0.041257 0.016880 -0.108332 -0.102591 1Cu 2dxz 0.041486 -0.012938 0.051000 -0.039628 -0.036766 -0.144870 1Cu 2dyz -0.007461 -0.092456 0.035383 0.163888 0.001465 -0.006981 1Cu 2dx2y2 -0.065269 -0.008535 -0.094334 0.020237 -0.082756 0.225401 1Cu 2dxy -0.015962 -0.030241 0.035847 0.043867 -0.024810 0.072259 1Cu 3dz2 -0.021597 0.045302 -0.112594 -0.091017 0.192473 0.183739 1Cu 3dxz -0.015965 0.020076 -0.108551 0.082506 0.052977 0.261355 1Cu 3dyz 0.026321 0.140662 -0.125103 -0.435397 0.065940 0.015842 1Cu 3dx2y2 0.030698 0.013337 0.173963 -0.071864 0.132681 -0.396406 1Cu 3dxy -0.001639 0.053393 -0.055656 -0.153016 0.065513 -0.139574 1Cu 4pz -0.050445 -0.008297 0.081586 -0.040097 -0.011297 0.034125 1Cu 4px 0.142748 -0.023844 -0.264876 0.097377 -0.009757 -0.199300 1Cu 4py -0.012362 -0.029074 -0.011589 -0.004518 0.000185 -0.203789 1Cu 4dz2 0.109399 0.224772 0.008870 0.001015 -0.086099 -0.027169 1Cu 4dxz 0.103923 -0.065451 -0.110541 0.045822 -0.042685 0.049424 1Cu 4dyz 0.050008 0.655351 0.093165 0.047720 -0.000772 -0.073409 1Cu 4dx2y2 -0.157613 0.121571 0.214682 -0.089447 -0.079152 -0.094899 1Cu 4dxy -0.057758 0.249048 -0.111005 0.053995 -0.059375 0.113024 1Cu 1f0 0.016294 -0.004006 0.001972 -0.001401 0.005641 0.025187 1Cu 1f+1 -0.011404 -0.001203 -0.001186 0.003215 -0.005668 -0.017135 1Cu 1f-1 -0.001505 -0.004249 -0.003990 -0.005717 -0.001225 0.003929 1Cu 1f+2 -0.016654 -0.000601 -0.006694 -0.002630 -0.003348 -0.025894 1Cu 1f-2 -0.006321 0.006584 0.002438 0.013616 -0.002274 -0.009120 1Cu 1f+3 -0.023299 -0.002462 -0.003877 -0.000351 0.002606 -0.034464 1Cu 1f-3 -0.013746 -0.003091 -0.000398 -0.006445 0.002697 -0.027747 2C 1s -0.002905 0.001498 0.002931 0.003041 -0.001502 0.000187 2C 2s -0.004247 0.001741 0.002351 0.001653 -0.001630 0.000532 2C 3s 0.062161 0.033372 0.168288 0.234785 -0.062528 -0.007434 2C 4s -0.014982 -0.291085 -1.040444 -1.388756 0.443029 -0.002566 2C 5s -0.226069 -0.067411 -0.291239 -1.177765 0.843698 0.205131 2C 1pz 0.033563 0.001265 0.005388 0.010919 -0.010621 -0.006048 2C 1px 0.008476 -0.019752 -0.000007 0.001415 -0.002007 0.009366 2C 1py 0.013345 -0.006141 0.007713 0.014923 0.000431 0.000106 2C 2pz -0.044346 -0.213422 -0.502262 -0.704839 0.251477 0.043256 2C 2px -0.064685 0.242924 -0.095713 -0.114872 0.018512 -0.128218 2C 2py 0.129677 -0.087522 -0.431134 -0.592132 0.223502 -0.032247 2C 3pz -0.062963 -0.032491 -0.143854 -0.345495 0.195806 0.055835 2C 3px 0.004760 0.011983 -0.014078 -0.092098 0.046764 0.000517 2C 3py -0.064360 -0.006716 -0.050313 -0.159003 0.102024 0.021568 2C 1dz2 0.023780 -0.005358 -0.038685 -0.048074 0.039071 -0.004889 2C 1dxz 0.011671 -0.031090 -0.014162 -0.021089 0.023228 0.006004 2C 1dyz 0.022269 -0.011427 -0.048065 -0.073473 0.004436 -0.000189 2C 1dx2y2 -0.002956 0.004482 0.010709 0.022466 0.003337 -0.001732 2C 1dxy 0.005314 -0.024660 -0.004167 -0.013183 0.000711 0.008759 2C 2dz2 0.035042 -0.119042 -0.151679 -0.165383 0.137434 0.033807 2C 2dxz 0.080102 0.053206 -0.078478 -0.122363 0.102879 -0.057789 2C 2dyz -0.077371 0.018507 -0.135444 -0.177105 0.002387 -0.011816 2C 2dx2y2 -0.059075 0.075962 0.070825 0.102259 -0.030434 -0.021594 2C 2dxy -0.039556 0.018413 0.026797 -0.022354 -0.030564 -0.007367 2C 1f0 0.000463 -0.009167 -0.035865 -0.006801 0.061763 0.005027 2C 1f+1 -0.010725 -0.001026 0.004239 -0.004044 0.019952 -0.005366 2C 1f-1 0.013873 -0.025242 -0.059021 -0.073002 0.033816 0.008970 2C 1f+2 0.022420 -0.013470 0.020767 0.024408 0.048105 -0.005030 2C 1f-2 0.010198 -0.005658 -0.030571 -0.039624 0.017462 -0.013410 2C 1f+3 0.014583 0.006549 -0.004790 -0.008655 -0.000157 -0.012235 2C 1f-3 -0.031557 0.013587 -0.003858 0.000246 -0.037841 0.003500 3C 1s -0.002742 -0.000108 0.000745 -0.004702 0.001378 -0.000145 3C 2s -0.004384 -0.000175 0.001253 -0.003513 0.001349 -0.000163 3C 3s 0.093291 0.010356 0.003387 -0.284410 0.083121 -0.008870 3C 4s -0.173713 -0.031239 -0.064731 1.759049 -0.531375 0.054299 3C 5s -0.295349 0.266403 0.601566 1.035436 -0.811465 -0.366526 3C 1pz 0.015124 -0.006097 -0.001660 -0.012407 -0.000003 -0.000900 3C 1px 0.010252 0.021741 0.000078 -0.010573 0.004897 0.009635 3C 1py -0.036625 0.000284 0.002408 0.006302 -0.013934 0.000539 3C 2pz 0.075696 0.113394 0.010460 0.650695 -0.208726 0.044004 3C 2px 0.021439 -0.262678 -0.015592 0.452287 -0.151765 -0.116644 3C 2py 0.147376 -0.035212 0.030389 -0.852418 0.286419 -0.048022 3C 3pz -0.068116 0.026848 0.062769 0.128251 -0.088404 -0.030638 3C 3px -0.041541 -0.005962 0.028463 0.100561 -0.065891 -0.037560 3C 3py 0.086110 -0.061392 -0.133008 -0.342676 0.193374 0.080233 3C 1dz2 -0.012949 -0.013427 0.002605 -0.018797 0.023004 -0.003734 3C 1dxz 0.002840 0.019836 -0.000779 0.028907 -0.002930 0.006487 3C 1dyz -0.011071 0.005967 -0.001934 -0.081856 0.002049 0.001174 3C 1dx2y2 -0.021393 0.013207 -0.003596 -0.061709 0.036311 0.004356 3C 1dxy -0.009831 -0.024326 0.001605 -0.049524 0.013607 -0.005396 3C 2dz2 0.027659 -0.007054 0.005333 -0.027396 0.056521 -0.011262 3C 2dxz 0.021574 0.008145 -0.008695 0.122918 -0.039961 0.001448 3C 2dyz 0.120072 -0.036483 0.018205 -0.165937 -0.006128 -0.035669 3C 2dx2y2 -0.084229 -0.050129 -0.005343 -0.255313 0.150823 -0.012439 3C 2dxy 0.022704 0.134191 0.021495 -0.179600 0.063424 0.050887 3C 1f0 -0.019351 0.004848 0.003069 -0.063760 0.030999 0.007148 3C 1f+1 -0.039481 -0.009459 -0.008546 -0.001563 0.037927 -0.002222 3C 1f-1 0.017611 -0.009664 -0.006821 0.004596 -0.066446 -0.011896 3C 1f+2 -0.004049 -0.005748 -0.003710 -0.074269 0.020221 -0.015069 3C 1f-2 0.023694 0.010677 0.012685 -0.040341 -0.018568 0.009663 3C 1f+3 -0.011983 -0.000704 -0.012574 0.047728 -0.026224 -0.003031 3C 1f-3 0.007078 -0.004526 -0.001713 -0.004962 0.023408 -0.006412 4C 1s -0.000157 0.000410 -0.001881 0.001660 -0.000572 0.000557 4C 2s 0.000115 0.001314 -0.001501 0.006395 -0.002003 0.000851 4C 3s -0.195596 -0.038521 -0.124602 -0.403404 0.089677 0.019060 4C 4s 0.954254 0.164211 0.595157 1.807626 -0.383709 -0.160089 4C 5s 0.143218 -0.156441 -0.386947 -0.439045 0.076336 -0.087405 4C 1pz -0.036482 0.028364 0.046614 0.036541 -0.004871 -0.000762 4C 1px -0.004823 -0.036142 0.021130 0.012183 -0.000347 0.010758 4C 1py -0.020349 0.005169 0.032437 0.017710 -0.026477 0.006894 4C 2pz 0.330758 -0.653150 -0.583256 -0.475376 0.218219 -0.027772 4C 2px 0.006274 1.451640 -0.224799 -0.276229 0.018563 -0.068659 4C 2py 0.206256 0.167036 -0.420952 -0.355899 0.204795 -0.050824 4C 3pz -0.009685 -0.263059 -0.690408 -1.649555 0.789287 0.161789 4C 3px -0.015021 0.105217 -0.220754 -0.301149 0.137323 0.088035 4C 3py -0.015641 -0.115511 -0.505052 -1.109552 0.597431 0.110646 4C 1dz2 -0.020930 -0.021349 0.019764 0.022690 0.020658 -0.019793 4C 1dxz -0.027297 0.035275 -0.013055 -0.010702 0.009397 0.020397 4C 1dyz -0.012055 0.010703 0.023998 0.047694 -0.033390 -0.006921 4C 1dx2y2 0.044972 -0.000094 -0.007719 0.018503 0.014577 -0.001461 4C 1dxy 0.015542 0.027183 0.027906 0.018696 -0.001150 0.017917 4C 2dz2 -0.072010 -0.304853 0.182354 0.281924 -0.048544 0.095716 4C 2dxz -0.123325 0.659605 0.113143 0.033737 -0.062545 -0.112823 4C 2dyz 0.004356 0.053843 0.220291 0.302925 -0.126899 0.012330 4C 2dx2y2 0.179611 -0.047880 -0.127934 -0.111029 0.115202 -0.032357 4C 2dxy 0.077227 0.472904 -0.015396 -0.003704 0.001617 -0.111373 4C 1f0 -0.018705 0.007524 -0.007037 -0.047721 -0.072472 -0.011896 4C 1f+1 -0.063180 0.027894 -0.017368 -0.035411 -0.028237 0.025984 4C 1f-1 0.034309 -0.071985 -0.078192 -0.117803 0.039688 0.005861 4C 1f+2 0.031623 -0.043035 0.039731 0.062027 -0.066229 0.014566 4C 1f-2 0.011725 0.053993 -0.045185 -0.050134 0.002117 -0.005215 4C 1f+3 0.021308 -0.056198 -0.037111 -0.011574 0.003335 0.022445 4C 1f-3 -0.054180 -0.058586 -0.000962 0.007447 0.022426 0.017757 5C 1s -0.000005 -0.000354 -0.002184 -0.000203 0.000510 -0.000300 5C 2s 0.000797 -0.000750 -0.004456 -0.004115 0.002058 -0.000712 5C 3s -0.245211 -0.000322 0.112787 0.386487 -0.125566 0.034328 5C 4s 1.183496 0.019783 -0.478430 -1.756000 0.555459 -0.114647 5C 5s 0.187267 0.079878 0.036918 0.574010 -0.104480 0.123362 5C 1pz -0.020714 -0.010498 0.017129 -0.029901 0.025375 -0.001268 5C 1px -0.009114 0.033430 -0.000420 -0.022719 0.006695 0.006603 5C 1py 0.032493 0.004888 -0.020788 0.065582 -0.006290 0.006322 5C 2pz 0.197729 0.442479 -0.129951 0.408130 -0.159843 0.004523 5C 2px 0.026262 -1.406672 -0.072080 0.493115 -0.224123 -0.003806 5C 2py -0.268186 -0.265798 0.205431 -0.793434 0.202093 -0.020429 5C 3pz -0.062461 0.220762 0.313105 1.006356 -0.531083 -0.192869 5C 3px -0.047229 -0.029668 0.302164 0.653360 -0.325299 -0.034079 5C 3py 0.112173 -0.298360 -0.543579 -1.669913 0.771886 0.256247 5C 1dz2 -0.029237 0.006782 0.000013 0.030736 0.014215 -0.008639 5C 1dxz -0.028658 -0.017167 0.015729 -0.001262 0.008419 0.030841 5C 1dyz -0.003286 -0.007982 0.006529 0.059638 -0.032366 0.005099 5C 1dx2y2 0.035221 -0.018325 -0.004622 0.012282 0.017886 0.009406 5C 1dxy 0.024362 0.035124 0.012222 0.016105 0.006750 -0.018678 5C 2dz2 -0.106693 0.222977 0.030068 0.011740 0.057311 0.055727 5C 2dxz -0.129660 -0.330599 0.007171 -0.124502 0.057608 -0.057582 5C 2dyz -0.092718 -0.305044 -0.012113 0.356801 -0.146623 -0.022238 5C 2dx2y2 0.139032 -0.368449 -0.050923 0.387787 -0.122229 -0.074129 5C 2dxy 0.064329 0.595530 -0.002859 0.167362 -0.031628 0.100994 5C 1f0 -0.053219 -0.057443 -0.002332 -0.091837 0.015396 -0.014007 5C 1f+1 -0.043449 0.044095 0.000193 -0.021931 -0.031481 0.001896 5C 1f-1 -0.019008 -0.028965 0.000897 0.001433 0.078708 -0.004183 5C 1f+2 -0.010322 0.002102 0.015720 -0.107887 0.033125 0.016973 5C 1f-2 0.033332 0.084702 0.001665 -0.087775 0.059642 0.013572 5C 1f+3 -0.034113 0.028678 0.026203 0.076374 0.001685 0.037343 5C 1f-3 0.066095 -0.017629 0.010504 -0.042127 -0.026906 0.009144 6C 1s 0.000053 0.000049 -0.002187 -0.000235 0.000523 0.000284 6C 2s 0.000856 -0.000991 -0.004443 -0.004080 0.002064 0.000619 6C 3s -0.242220 0.132099 0.108457 0.373183 -0.122825 -0.019552 6C 4s 1.163605 -0.617434 -0.456774 -1.692220 0.541947 0.043958 6C 5s 0.156715 0.068783 0.043294 0.571769 -0.105066 -0.139930 6C 1pz 0.018044 -0.002559 -0.015278 0.031411 -0.026249 -0.002173 6C 1px 0.018688 0.038416 -0.003798 0.014251 -0.003580 0.006301 6C 1py -0.031039 -0.009670 0.019892 -0.065247 0.006840 0.007763 6C 2pz -0.162029 0.322628 0.079761 -0.504210 0.197138 0.012331 6C 2px -0.171752 -1.487400 0.231177 -0.142827 0.101117 -0.003821 6C 2py 0.252704 -0.063628 -0.175919 0.838448 -0.224181 -0.030340 6C 3pz 0.035211 -0.108817 -0.314416 -1.021150 0.536325 -0.189917 6C 3px -0.008592 -0.245742 -0.289394 -0.625873 0.310334 -0.034242 6C 3py -0.055420 0.238144 0.538634 1.682367 -0.774670 0.252304 6C 1dz2 -0.030576 0.000841 0.000023 0.031504 0.013192 0.009479 6C 1dxz -0.027572 0.018194 0.014033 -0.004941 0.010998 -0.029178 6C 1dyz 0.000587 0.026498 0.005025 0.055817 -0.031052 -0.004904 6C 1dx2y2 0.041124 0.017186 -0.007041 0.008787 0.019551 -0.010870 6C 1dxy 0.019013 -0.029533 0.015749 0.023853 0.005221 0.018048 6C 2dz2 -0.117029 -0.204480 0.054152 0.065454 0.036881 -0.049014 6C 2dxz -0.123296 0.286470 -0.028765 -0.202832 0.086009 0.063446 6C 2dyz -0.079499 0.399497 -0.046477 0.271423 -0.119448 0.029372 6C 2dx2y2 0.149653 0.454193 -0.093393 0.283871 -0.089521 0.068140 6C 2dxy 0.053907 -0.527385 0.061232 0.311557 -0.080362 -0.103480 6C 1f0 0.048913 -0.031350 0.008479 0.101586 -0.022519 -0.016277 6C 1f+1 0.046998 0.044466 -0.005579 0.012062 0.037581 0.000012 6C 1f-1 0.015497 -0.022469 0.003157 0.004943 -0.078992 -0.005071 6C 1f+2 0.010759 0.030090 -0.016887 0.104141 -0.030815 0.016324 6C 1f-2 -0.020374 0.110125 -0.012166 0.065620 -0.053669 0.015491 6C 1f+3 0.035381 0.003545 -0.029096 -0.082315 -0.002808 0.034518 6C 1f-3 -0.072042 -0.006812 -0.009884 0.044105 0.024368 0.012733 7C 1s -0.000317 -0.000200 -0.001824 0.001712 -0.000596 -0.000507 7C 2s -0.000141 0.000227 -0.001384 0.006483 -0.002048 -0.000795 7C 3s -0.213876 -0.079662 -0.123825 -0.402099 0.088488 -0.010837 7C 4s 1.054691 0.370580 0.588008 1.801144 -0.377450 0.118240 7C 5s 0.196507 -0.006784 -0.398996 -0.446941 0.086139 0.083716 7C 1pz 0.037890 0.011947 -0.048882 -0.040588 0.006371 -0.002262 7C 1px 0.013121 -0.039876 -0.018781 -0.002619 -0.002187 0.010030 7C 1py 0.026352 -0.005412 -0.032862 -0.016872 0.026449 0.005733 7C 2pz -0.350691 -0.431154 0.641954 0.601533 -0.259708 -0.012269 7C 2px -0.052096 1.494362 0.083994 -0.087751 0.096486 -0.066439 7C 2py -0.242002 0.315744 0.401406 0.290277 -0.184523 -0.040083 7C 3pz 0.085826 0.274404 0.683760 1.658130 -0.785474 0.153225 7C 3px 0.005935 0.203450 0.206452 0.263718 -0.116891 0.087722 7C 3py 0.053959 0.252946 0.495468 1.098276 -0.585967 0.105137 7C 1dz2 -0.019682 0.026904 0.017722 0.017368 0.021801 0.020809 7C 1dxz -0.023601 -0.037872 -0.009384 -0.002189 0.007431 -0.019134 7C 1dyz -0.011537 0.007450 0.023716 0.048150 -0.032813 0.007269 7C 1dx2y2 0.046138 0.001679 -0.007798 0.019017 0.014801 -0.000864 7C 1dxy 0.021144 -0.018944 0.030041 0.024091 -0.003535 -0.018345 7C 2dz2 -0.065544 0.391032 0.148616 0.192312 -0.019986 -0.092244 7C 2dxz -0.161910 -0.613273 0.180507 0.191453 -0.113989 0.119875 7C 2dyz -0.000219 0.054100 0.222704 0.301806 -0.126611 -0.011090 7C 2dx2y2 0.203747 -0.002455 -0.130726 -0.111032 0.116404 0.022474 7C 2dxy 0.064802 -0.460581 0.032983 0.115306 -0.037497 0.107993 7C 1f0 0.027622 0.013701 0.006376 0.045814 0.070568 -0.013678 7C 1f+1 0.069567 0.034382 0.014667 0.030969 0.032679 0.023142 7C 1f-1 -0.034889 -0.027116 0.083410 0.129168 -0.041684 0.007025 7C 1f+2 -0.033183 -0.065863 -0.033859 -0.048992 0.063123 0.015964 7C 1f-2 -0.018732 0.069359 0.040617 0.035149 0.000530 -0.004020 7C 1f+3 -0.023050 -0.047206 0.042276 0.022589 -0.009560 0.023939 7C 1f-3 0.062277 -0.059080 0.006099 0.007399 -0.027489 0.015718 8C 1s -0.002773 -0.001043 0.000722 -0.004598 0.001370 0.000268 8C 2s -0.004359 -0.000560 0.001192 -0.003453 0.001360 0.000368 8C 3s 0.088051 -0.093477 0.006754 -0.274377 0.080724 0.003286 8C 4s -0.146497 0.528281 -0.078088 1.703454 -0.520282 -0.039730 8C 5s -0.221665 0.124279 0.594390 1.056817 -0.814676 0.374567 8C 1pz -0.013376 -0.001772 0.001961 0.013772 -0.000588 -0.000081 8C 1px -0.013305 0.024392 -0.002398 0.004406 -0.002975 0.010220 8C 1py 0.034937 -0.003997 -0.002090 -0.006392 0.013825 -0.001370 8C 2pz -0.095243 -0.078214 -0.018284 -0.660565 0.217308 0.044035 8C 2px -0.001232 -0.380297 0.045378 -0.369789 0.125501 -0.117382 8C 2py -0.128634 0.213018 -0.032350 0.838266 -0.285468 -0.036528 8C 3pz 0.055961 -0.019735 -0.061138 -0.130214 0.088029 -0.032729 8C 3px 0.047191 -0.039049 -0.024875 -0.095566 0.064828 -0.038944 8C 3py -0.064546 0.055923 0.130735 0.345202 -0.193197 0.083060 8C 1dz2 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-0.013452 0.015628 34O 2dx2y2 -0.068089 -0.128624 0.030203 0.054898 -0.004798 0.009150 34O 2dxy 0.023052 0.002771 -0.019068 0.021216 -0.006922 0.024712 34O 1f0 -0.266017 0.255189 -0.090032 -0.306887 -0.037146 0.166157 34O 1f+1 -0.053779 -0.009115 0.015362 -0.024861 0.054488 -0.011147 34O 1f-1 -0.148010 0.073849 -0.052943 -0.015215 0.313027 0.066412 34O 1f+2 -0.228330 0.133888 -0.054135 -0.239182 0.034729 0.102580 34O 1f-2 0.061163 -0.126571 0.003658 0.090557 0.004809 -0.022445 34O 1f+3 -0.009051 -0.019452 -0.005288 -0.007524 -0.065230 0.009882 34O 1f-3 0.021528 -0.034216 0.007224 -0.038168 -0.085135 -0.023208 35O 1s 0.001452 -0.000063 0.000275 0.000581 0.000290 -0.000863 35O 2s 0.002640 0.002860 0.000680 0.000984 0.001145 -0.003415 35O 3s 0.023771 -0.100177 0.007791 0.023153 -0.019083 0.051757 35O 4s -0.194218 0.564541 -0.111011 -0.199659 0.091744 -0.224940 35O 5s -0.471032 0.797180 0.711374 0.544271 -0.345125 0.120621 35O 1pz 0.015867 -0.018978 0.017975 0.023557 0.001258 -0.007613 35O 1px 0.010126 -0.055682 -0.000130 0.020871 -0.002793 -0.016500 35O 1py 0.015574 -0.033451 0.010951 0.019404 -0.011056 -0.009476 35O 2pz -0.073299 0.074830 -0.032599 -0.056190 -0.006736 0.030681 35O 2px -0.197789 0.476656 -0.011105 -0.142513 0.028256 -0.017905 35O 2py -0.125001 0.232761 -0.037532 -0.087599 0.023454 0.004833 35O 3pz 0.055913 -0.119566 -0.142357 -0.210815 0.099067 -0.036223 35O 3px -0.095231 0.548146 0.199006 -0.054851 -0.025610 -0.064571 35O 3py 0.003222 0.126948 0.001893 -0.147478 0.049801 -0.021006 35O 1dz2 -0.022790 -0.013241 0.019598 0.017264 0.025136 0.018167 35O 1dxz -0.000433 0.000485 -0.005287 0.027091 0.011898 -0.008033 35O 1dyz -0.024652 -0.025718 0.022068 0.018411 -0.026084 0.018349 35O 1dx2y2 0.013972 -0.000038 -0.009565 -0.003188 0.029327 0.014822 35O 1dxy 0.004625 -0.014265 0.008284 0.012684 -0.004844 0.003754 35O 2dz2 0.037172 -0.084879 0.018245 0.046078 -0.004134 0.000503 35O 2dxz -0.014517 -0.010678 0.000393 0.015392 -0.001852 -0.009437 35O 2dyz -0.010802 -0.024535 0.019998 0.029935 -0.018558 -0.011735 35O 2dx2y2 -0.044183 0.101992 -0.003900 -0.043704 0.020804 0.004513 35O 2dxy -0.052100 0.077908 -0.007986 -0.025598 0.003382 -0.010514 35O 1f0 -0.001929 -0.067676 -0.031267 -0.077929 -0.281497 0.014476 35O 1f+1 -0.177905 -0.137473 0.075138 0.125240 -0.064405 0.093411 35O 1f-1 0.359634 0.275878 -0.189925 -0.271186 0.146918 -0.151732 35O 1f+2 0.014726 0.052058 -0.049059 -0.047714 -0.115708 -0.011333 35O 1f-2 -0.051086 -0.067931 0.025728 0.011658 -0.159040 0.023823 35O 1f+3 0.077212 0.103353 -0.026615 -0.075512 -0.004287 -0.053210 35O 1f-3 -0.065337 0.007504 0.039596 0.020437 0.000379 0.003211 612 613 614 615 616 617 5.32133 5.34817 5.35254 5.41921 5.41991 5.45594 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.001023 -0.000252 0.000245 0.002802 -0.002307 -0.000181 0Cu 2s -0.001179 -0.000356 0.000182 0.003984 -0.003181 -0.000227 0Cu 3s -0.016084 -0.004064 0.003676 0.045231 -0.037070 -0.002862 0Cu 4s 0.024955 0.007382 -0.005459 -0.081077 0.065427 0.004972 0Cu 5s -0.034707 -0.029933 0.022527 0.196413 -0.147334 -0.011438 0Cu 6s 0.007803 0.005765 -0.017904 -0.009345 0.004140 0.004382 0Cu 1pz 0.000009 -0.010087 -0.001640 0.001048 -0.000796 0.001271 0Cu 1px -0.000903 -0.001652 -0.004196 -0.003432 0.003102 0.001103 0Cu 1py -0.000750 -0.002531 0.009777 -0.002958 0.002266 0.000599 0Cu 2pz -0.000038 0.044347 0.007516 -0.004505 0.003334 -0.005118 0Cu 2px 0.004054 0.007273 0.018546 0.014707 -0.013113 -0.004648 0Cu 2py 0.003092 0.011480 -0.042988 0.011982 -0.009601 -0.002357 0Cu 3pz 0.000185 -0.111672 -0.020982 0.010832 -0.007414 0.009794 0Cu 3px -0.011032 -0.018462 -0.047387 -0.035348 0.030214 0.010612 0Cu 3py -0.006356 -0.031304 0.108374 -0.023265 0.022139 0.004095 0Cu 1dz2 0.003905 0.006051 0.001466 -0.008870 -0.004965 -0.043510 0Cu 1dxz 0.005132 -0.008692 -0.001792 -0.002016 -0.004791 -0.028319 0Cu 1dyz -0.000099 -0.004634 -0.007061 0.003958 0.004203 0.018385 0Cu 1dx2y2 -0.009541 -0.007257 0.001521 -0.012191 0.003747 -0.033558 0Cu 1dxy -0.003321 -0.003381 0.009954 0.019749 -0.020016 -0.010206 0Cu 2dz2 -0.009669 -0.014385 -0.002568 0.022323 0.010844 0.107393 0Cu 2dxz -0.013111 0.021371 0.004881 0.006489 0.009189 0.066725 0Cu 2dyz 0.000397 0.011354 0.019056 -0.011333 -0.007844 -0.042906 0Cu 2dx2y2 0.023882 0.017383 -0.003999 0.028615 -0.006566 0.081706 0Cu 2dxy 0.008359 0.008590 -0.024444 -0.042836 0.044361 0.024506 0Cu 3dz2 0.019020 0.024332 -0.002887 -0.038376 -0.007673 -0.168982 0Cu 3dxz 0.027891 -0.040051 -0.014125 -0.021165 0.004382 -0.090142 0Cu 3dyz -0.001161 -0.027495 -0.045825 0.020860 0.004121 0.053644 0Cu 3dx2y2 -0.047190 -0.031332 0.008248 -0.032544 -0.011285 -0.124910 0Cu 3dxy -0.017349 -0.021574 0.048888 0.051108 -0.053333 -0.038440 0Cu 4pz 0.000412 0.397825 0.075402 -0.043282 0.024149 -0.055465 0Cu 4px 0.040581 0.074440 0.158913 0.136704 -0.110285 -0.049541 0Cu 4py 0.018089 0.119832 -0.404416 0.106322 -0.119245 -0.017837 0Cu 4dz2 0.015853 0.093090 0.031870 0.090016 -0.046676 0.048232 0Cu 4dxz 0.025187 -0.058239 -0.022261 0.054136 -0.000121 -0.086777 0Cu 4dyz 0.002470 0.175192 0.094425 0.051534 -0.031368 0.125545 0Cu 4dx2y2 -0.044781 0.004510 -0.013094 -0.052034 -0.040527 -0.025220 0Cu 4dxy -0.004782 0.091273 0.017355 0.000021 -0.031728 0.025452 0Cu 1f0 -0.003471 -0.002716 0.006654 -0.019973 0.017866 0.015394 0Cu 1f+1 0.001217 -0.022797 -0.005106 0.009952 -0.005969 -0.004316 0Cu 1f-1 0.001094 -0.020594 0.013987 -0.005242 0.010489 0.005466 0Cu 1f+2 0.004586 0.025138 0.015055 0.025246 -0.019772 -0.014160 0Cu 1f-2 0.002397 -0.007233 0.024813 -0.005653 0.011124 -0.002813 0Cu 1f+3 0.004221 -0.008137 -0.020066 0.034854 -0.029730 0.008614 0Cu 1f-3 0.004210 -0.010400 0.024059 -0.002100 0.010302 0.006047 1Cu 1s 0.001041 -0.000232 0.000204 -0.002642 -0.002576 0.000185 1Cu 2s 0.001237 -0.000337 0.000125 -0.003739 -0.003545 0.000235 1Cu 3s 0.016429 -0.003754 0.003015 -0.042622 -0.041391 0.002929 1Cu 4s -0.025863 0.006932 -0.004344 0.076261 0.073072 -0.005089 1Cu 5s 0.039915 -0.030652 0.019923 -0.183622 -0.166391 0.013114 1Cu 6s -0.007425 0.005569 -0.018227 0.009654 0.006312 -0.005751 1Cu 1pz 0.000009 0.010223 0.001685 0.000982 0.000915 0.001514 1Cu 1px -0.000878 0.001646 0.004250 -0.003096 -0.003414 0.001096 1Cu 1py -0.000748 0.002635 -0.009857 -0.002816 -0.002600 0.000593 1Cu 2pz -0.000047 -0.045035 -0.007724 -0.004204 -0.003823 -0.006164 1Cu 2px 0.003940 -0.007285 -0.018800 0.013245 0.014417 -0.004601 1Cu 2py 0.003057 -0.011944 0.043443 0.011418 0.011026 -0.002335 1Cu 3pz 0.000279 0.113674 0.021420 0.010040 0.008500 0.012133 1Cu 3px -0.010761 0.018648 0.048053 -0.031855 -0.033286 0.010387 1Cu 3py -0.006088 0.032336 -0.109832 -0.022082 -0.025207 0.004058 1Cu 1dz2 -0.003795 0.006353 0.001663 0.008965 -0.004866 0.043297 1Cu 1dxz -0.005265 -0.009324 -0.001787 0.002632 -0.004886 0.029016 1Cu 1dyz 0.000005 -0.004916 -0.007272 -0.005259 0.002974 -0.017944 1Cu 1dx2y2 0.010217 -0.007199 0.001046 0.012044 0.005315 0.033634 1Cu 1dxy 0.003529 -0.003912 0.010253 -0.018202 -0.021960 0.010304 1Cu 2dz2 0.009332 -0.015016 -0.002971 -0.022408 0.010470 -0.106777 1Cu 2dxz 0.013287 0.022757 0.004892 -0.007775 0.009229 -0.068176 1Cu 2dyz -0.000179 0.011903 0.019596 0.014287 -0.004783 0.042145 1Cu 2dx2y2 -0.025176 0.017126 -0.002889 -0.028352 -0.010184 -0.081622 1Cu 2dxy -0.008716 0.009726 -0.025014 0.039351 0.048432 -0.024534 1Cu 3dz2 -0.018078 0.024842 -0.002423 0.037111 -0.007120 0.168818 1Cu 3dxz -0.027643 -0.041929 -0.014345 0.021582 0.005274 0.091740 1Cu 3dyz 0.001025 -0.028431 -0.047111 -0.025563 -0.000974 -0.052909 1Cu 3dx2y2 0.048017 -0.030631 0.006471 0.034047 -0.006357 0.123917 1Cu 3dxy 0.017386 -0.022897 0.049432 -0.047211 -0.058092 0.038092 1Cu 4pz -0.000813 -0.406170 -0.076228 -0.040314 -0.028571 -0.063942 1Cu 4px 0.040256 -0.076242 -0.161869 0.124939 0.122044 -0.048884 1Cu 4py 0.016261 -0.121526 0.411546 0.098521 0.132346 -0.017698 1Cu 4dz2 -0.015654 0.093753 0.031345 -0.086471 -0.056679 -0.056579 1Cu 4dxz -0.025613 -0.057624 -0.021020 -0.053824 -0.004865 0.097155 1Cu 4dyz -0.001017 0.176121 0.091917 -0.052210 -0.041259 -0.139242 1Cu 4dx2y2 0.043681 0.002361 -0.015120 0.054785 -0.035443 0.026105 1Cu 4dxy 0.004695 0.090115 0.015981 0.000896 -0.035188 -0.029281 1Cu 1f0 -0.003009 0.003271 -0.003755 -0.016317 -0.017350 0.014989 1Cu 1f+1 0.001069 0.022371 0.005233 0.008791 0.006598 -0.003125 1Cu 1f-1 0.001151 0.017144 -0.011993 -0.002975 -0.008050 0.003338 1Cu 1f+2 0.004023 -0.022738 -0.012258 0.022384 0.021660 -0.012984 1Cu 1f-2 0.002423 0.005770 -0.022282 -0.003300 -0.009449 -0.002208 1Cu 1f+3 0.003881 0.007133 0.018261 0.029838 0.030812 0.009093 1Cu 1f-3 0.004040 0.010487 -0.023461 -0.001352 -0.009901 0.005976 2C 1s 0.000079 -0.000045 0.000319 0.000109 0.000054 -0.000039 2C 2s -0.000046 -0.000128 0.000180 0.000271 0.000301 -0.000042 2C 3s 0.013604 -0.001125 0.030277 -0.014169 -0.022243 0.004079 2C 4s -0.064342 0.012982 -0.178841 0.054037 0.127016 -0.018634 2C 5s -0.022445 -0.226391 -0.031505 -0.148661 -0.133607 0.309254 2C 1pz 0.002856 0.001286 0.000253 -0.004219 -0.002517 -0.000056 2C 1px -0.000758 -0.003187 0.001718 -0.001062 -0.000051 -0.000830 2C 1py 0.000905 -0.000620 0.001948 -0.000817 -0.001200 -0.001684 2C 2pz -0.012518 0.003482 -0.122983 0.033205 0.065387 -0.032397 2C 2px -0.048298 0.032168 0.055187 0.028297 0.015898 0.042335 2C 2py -0.036683 0.019121 -0.036108 0.012557 0.048144 0.027627 2C 3pz -0.036066 -0.057459 0.019163 -0.032226 -0.015865 0.096535 2C 3px 0.062680 0.015509 -0.091711 -0.018171 -0.019373 -0.048009 2C 3py 0.015437 -0.037963 -0.034998 -0.014552 -0.021697 0.015705 2C 1dz2 0.001053 0.004001 -0.007640 0.000590 -0.003130 -0.000415 2C 1dxz -0.005440 -0.005263 0.006434 0.002368 0.005571 0.003520 2C 1dyz -0.003335 -0.000388 -0.006319 -0.001268 0.002282 0.003243 2C 1dx2y2 -0.003888 -0.000518 0.008899 0.001629 -0.001383 0.004780 2C 1dxy 0.005293 -0.005661 -0.008493 -0.001609 0.003607 -0.006314 2C 2dz2 -0.045397 0.001454 0.032039 0.014081 0.015233 0.030526 2C 2dxz 0.042771 0.006293 -0.065619 -0.009993 0.005785 -0.024774 2C 2dyz -0.007475 0.009643 -0.030423 0.016311 0.018146 -0.014222 2C 2dx2y2 -0.000226 0.006883 0.016296 0.005335 -0.009710 -0.006958 2C 2dxy 0.040859 -0.001707 -0.065864 0.000419 0.013829 -0.033447 2C 1f0 -0.040202 0.008117 0.052684 0.008865 -0.004567 0.032448 2C 1f+1 0.031500 -0.009395 -0.044843 -0.006708 -0.000269 -0.024696 2C 1f-1 0.026497 -0.012166 -0.048189 -0.006092 -0.001041 -0.025250 2C 1f+2 0.022720 -0.006368 -0.021740 -0.003149 -0.001047 -0.017372 2C 1f-2 -0.039901 0.018126 0.045884 0.009246 0.011537 0.033639 2C 1f+3 -0.049637 0.019206 0.068201 0.013755 0.006748 0.044080 2C 1f-3 -0.013349 0.002620 0.013719 0.002333 0.000879 0.008470 3C 1s 0.000043 -0.000164 0.000110 0.000085 -0.000405 0.000043 3C 2s 0.000125 0.000179 0.000195 -0.000114 -0.000418 0.000319 3C 3s -0.001922 -0.032455 0.001683 0.025591 -0.032022 -0.009627 3C 4s -0.001373 0.165443 -0.023303 -0.142588 0.207232 0.041273 3C 5s 0.048247 0.182714 0.171380 0.277541 -0.136495 0.076496 3C 1pz 0.000280 -0.001355 0.000340 0.000832 -0.000863 -0.001207 3C 1px -0.002215 -0.004411 -0.002796 -0.000406 -0.001755 -0.001341 3C 1py 0.001073 0.004581 -0.000583 -0.002794 0.003252 0.001699 3C 2pz 0.024168 0.090933 -0.024967 -0.035222 0.064321 0.047849 3C 2px -0.039904 -0.034236 0.013534 -0.027529 0.048240 -0.024882 3C 2py 0.006830 -0.076560 0.019610 0.082764 -0.125585 -0.015780 3C 3pz -0.028303 -0.012103 0.025634 0.017419 -0.014358 -0.026844 3C 3px 0.071835 0.115157 0.039182 0.045278 -0.010275 0.069097 3C 3py -0.007135 -0.040957 -0.033132 -0.051216 0.029622 -0.021489 3C 1dz2 -0.004315 -0.007285 0.003472 -0.003656 0.000491 -0.004487 3C 1dxz 0.005951 0.010133 -0.004309 0.000900 -0.002450 0.006947 3C 1dyz 0.001761 -0.002878 -0.004498 0.002758 -0.007361 0.000092 3C 1dx2y2 -0.000561 -0.004025 -0.001712 0.001835 -0.009785 -0.000604 3C 1dxy 0.006104 0.005209 0.006378 0.002297 0.000775 0.003973 3C 2dz2 -0.033238 -0.053509 0.012503 -0.001756 -0.006891 -0.021822 3C 2dxz 0.027203 0.054399 -0.005210 0.005999 0.003710 0.019940 3C 2dyz 0.037050 0.029088 0.000993 0.042737 -0.036131 0.024847 3C 2dx2y2 0.024339 0.015373 0.009867 0.020780 -0.034269 0.005066 3C 2dxy -0.052512 -0.084424 0.000917 -0.006554 -0.014955 -0.046381 3C 1f0 0.041365 0.051716 -0.012121 0.011635 -0.010248 0.031816 3C 1f+1 -0.037501 -0.049549 0.014512 -0.011246 0.001347 -0.030218 3C 1f-1 -0.028511 -0.035406 0.009001 -0.005176 0.003619 -0.023540 3C 1f+2 -0.025320 -0.037011 0.011817 0.000945 -0.007740 -0.024224 3C 1f-2 0.034819 0.039426 -0.016170 0.009449 -0.000988 0.027419 3C 1f+3 0.051612 0.076092 -0.014540 0.013074 -0.007493 0.041166 3C 1f-3 0.009897 0.013878 0.000242 0.004027 -0.008986 0.007811 4C 1s 0.000041 -0.000187 -0.000375 0.000661 -0.000504 -0.000483 4C 2s 0.000359 -0.000684 -0.000486 0.000493 -0.001403 -0.000741 4C 3s -0.017616 0.031947 -0.033264 0.049214 0.033550 -0.019105 4C 4s 0.073884 -0.146458 0.170381 -0.270477 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-0.014376 0.016723 0.033909 -0.001037 -0.068142 0.006160 4C 2dxz 0.033075 -0.022703 0.011600 0.046567 0.052935 -0.024031 4C 2dyz 0.013258 -0.022775 0.035849 -0.031859 -0.033740 0.030416 4C 2dx2y2 -0.001755 -0.020897 -0.007476 -0.023461 0.014571 0.041021 4C 2dxy 0.033379 -0.040037 0.003033 -0.009123 0.039743 -0.041753 4C 1f0 -0.057402 0.025802 0.068956 0.019737 0.018158 0.042254 4C 1f+1 0.050383 -0.018167 -0.079814 -0.011550 -0.014443 -0.045539 4C 1f-1 0.035741 -0.010739 -0.069729 -0.014072 -0.004654 -0.026861 4C 1f+2 0.031507 -0.011294 -0.039897 -0.024634 -0.015610 -0.015326 4C 1f-2 -0.038497 0.005848 0.049702 0.012396 0.001390 0.028619 4C 1f+3 -0.079677 0.027655 0.096343 -0.001122 -0.001259 0.062147 4C 1f-3 -0.029942 0.015772 0.029588 0.006751 -0.015017 0.022075 5C 1s -0.000004 0.000115 0.000034 -0.000610 -0.000836 -0.000072 5C 2s -0.000112 -0.000156 0.000303 -0.000472 -0.002131 -0.000281 5C 3s -0.003682 0.010129 -0.013548 -0.030939 0.079524 0.001065 5C 4s 0.022501 -0.021399 0.060754 0.170752 -0.339268 -0.000644 5C 5s -0.014328 0.194823 0.071101 -0.099333 -0.022071 -0.030880 5C 1pz -0.000238 -0.007103 0.000847 0.008576 -0.003105 0.001272 5C 1px 0.002180 0.009001 0.004235 -0.004490 -0.012070 0.000560 5C 1py -0.002743 0.005183 -0.001139 -0.010504 0.004052 -0.000001 5C 2pz -0.009826 0.086215 0.026759 -0.102903 0.093954 -0.005326 5C 2px 0.040996 -0.029994 -0.135481 0.156597 -0.060303 0.080638 5C 2py 0.019644 -0.102347 -0.008833 0.111918 -0.111699 -0.007015 5C 3pz 0.043960 0.191072 0.118025 0.125026 -0.070934 0.044925 5C 3px -0.038843 0.038250 0.030843 0.034428 -0.029757 0.032031 5C 3py -0.042131 -0.279349 -0.199655 -0.201368 0.117311 -0.078695 5C 1dz2 -0.036926 -0.050330 0.013332 -0.014511 0.004427 -0.024330 5C 1dxz 0.057600 0.081297 -0.021136 0.011235 0.000010 0.038805 5C 1dyz 0.001000 0.006441 0.003918 0.003530 -0.008346 0.001601 5C 1dx2y2 0.006466 0.009276 0.002474 0.016874 -0.011939 0.009714 5C 1dxy 0.049277 0.067415 -0.014471 0.016016 0.002694 0.033140 5C 2dz2 -0.028970 -0.019827 0.014372 -0.050723 0.035271 -0.040731 5C 2dxz 0.026868 -0.014244 -0.028158 0.044083 -0.041701 0.049951 5C 2dyz 0.021858 0.029031 -0.044742 -0.004212 0.045868 0.025696 5C 2dx2y2 0.029492 0.048297 -0.032207 0.024405 -0.008476 0.041953 5C 2dxy -0.047359 -0.002271 0.041409 -0.100169 0.077084 -0.011025 5C 1f0 0.069128 0.077065 -0.027065 0.028468 -0.020683 0.045095 5C 1f+1 -0.061536 -0.074431 0.021836 -0.019360 0.019167 -0.049624 5C 1f-1 -0.041509 -0.059641 0.014919 -0.006581 0.002676 -0.033469 5C 1f+2 -0.032151 -0.047716 0.010508 -0.015986 0.004517 -0.016402 5C 1f-2 0.036498 0.055888 -0.002523 0.002180 -0.009849 0.027349 5C 1f+3 0.067259 0.097436 -0.024243 0.001860 0.015483 0.052358 5C 1f-3 0.019356 0.021706 -0.011826 0.005336 0.008868 0.013250 6C 1s 0.000000 0.000122 -0.000006 0.000681 -0.000821 0.000056 6C 2s 0.000111 -0.000131 0.000271 0.000643 -0.002120 0.000230 6C 3s 0.001637 0.009897 -0.016590 0.028375 0.077472 0.001451 6C 4s -0.011339 -0.022319 0.075396 -0.163170 -0.329200 -0.010252 6C 5s 0.017347 0.191072 0.064776 0.095840 -0.009410 0.022891 6C 1pz -0.000289 0.007251 -0.001655 0.008094 0.004072 0.001235 6C 1px 0.002266 -0.009014 -0.004719 -0.005323 0.011181 0.000678 6C 1py -0.003017 -0.004843 0.002359 -0.010095 -0.005145 -0.000142 6C 2pz -0.010166 -0.085855 -0.017527 -0.090000 -0.107512 -0.003213 6C 2px 0.041470 0.028425 0.143260 0.144807 0.082522 0.085055 6C 2py 0.021341 0.099450 -0.006244 0.098902 0.126936 -0.005534 6C 3pz 0.042905 -0.189194 -0.116080 0.120941 0.081337 0.058007 6C 3px -0.039155 -0.036922 -0.028154 0.032348 0.035246 0.040071 6C 3py -0.043961 0.277854 0.195447 -0.194621 -0.135663 -0.102532 6C 1dz2 0.036201 -0.049905 0.013302 0.014062 0.005068 0.023466 6C 1dxz -0.057847 0.081943 -0.021253 -0.011059 -0.001171 -0.039434 6C 1dyz -0.001143 0.006622 0.003508 -0.002337 -0.009139 -0.001727 6C 1dx2y2 -0.005818 0.009014 0.002161 -0.015590 -0.013529 -0.010893 6C 1dxy -0.048674 0.067258 -0.014681 -0.016446 0.001236 -0.033440 6C 2dz2 0.029506 -0.022501 0.014129 0.048785 0.039402 0.042691 6C 2dxz -0.027265 -0.014324 -0.025963 -0.037612 -0.049935 -0.048618 6C 2dyz -0.024063 0.030530 -0.049961 0.003312 0.042108 -0.024812 6C 2dx2y2 -0.028777 0.047335 -0.036419 -0.024198 -0.010162 -0.043795 6C 2dxy 0.048160 -0.003624 0.038815 0.090469 0.090916 0.012913 6C 1f0 0.069796 -0.078302 0.026389 0.026606 0.023660 0.045865 6C 1f+1 -0.058290 0.070956 -0.020855 -0.017182 -0.019811 -0.046576 6C 1f-1 -0.044517 0.064661 -0.016516 -0.007578 -0.003793 -0.038500 6C 1f+2 -0.032866 0.048973 -0.012089 -0.015413 -0.006398 -0.017420 6C 1f-2 0.034794 -0.054050 0.000771 0.001742 0.008352 0.024436 6C 1f+3 0.065766 -0.095851 0.024956 0.001923 -0.014402 0.049667 6C 1f-3 0.022062 -0.026314 0.012537 0.007926 -0.009123 0.017310 7C 1s -0.000058 -0.000205 -0.000387 -0.000626 -0.000549 0.000510 7C 2s -0.000392 -0.000633 -0.000538 -0.000352 -0.001430 0.000770 7C 3s 0.016970 0.022499 -0.030300 -0.056642 0.027985 0.021033 7C 4s -0.069365 -0.103231 0.158390 0.303069 -0.095680 -0.112967 7C 5s -0.021094 -0.179216 -0.136668 -0.008614 0.127009 0.096173 7C 1pz 0.000040 0.000028 -0.010339 -0.002947 0.007131 0.004144 7C 1px -0.001341 -0.004854 0.000742 -0.005324 -0.001380 0.003811 7C 1py 0.000887 -0.002369 -0.003534 -0.002355 0.000878 0.001851 7C 2pz -0.029477 -0.000784 0.105541 -0.030801 -0.030490 0.020290 7C 2px 0.015875 0.100761 -0.036214 0.085525 -0.184800 -0.056420 7C 2py -0.020305 0.038136 0.031940 0.012017 -0.081788 -0.003482 7C 3pz -0.005498 0.263589 0.155341 -0.135591 0.025225 0.216352 7C 3px -0.047274 0.104144 -0.002984 -0.079609 -0.004526 0.031364 7C 3py -0.029565 0.194501 0.079390 -0.118202 0.004202 0.155677 7C 1dz2 -0.024627 -0.006969 -0.030156 0.004886 -0.001390 0.019924 7C 1dxz 0.031960 0.016379 0.038789 -0.017333 0.014781 -0.015369 7C 1dyz 0.025028 0.016973 0.039458 -0.011141 0.006987 -0.012502 7C 1dx2y2 0.040835 0.012244 0.059572 0.003760 -0.004108 -0.040368 7C 1dxy -0.056029 -0.020015 -0.076038 0.018842 0.006548 0.037003 7C 2dz2 0.013615 0.022223 0.030378 0.008483 -0.070835 -0.005038 7C 2dxz -0.034375 -0.020421 0.012422 -0.047567 0.047856 0.021679 7C 2dyz -0.014202 -0.012285 0.033474 0.039073 -0.032120 -0.031156 7C 2dx2y2 0.003834 -0.021544 -0.007420 0.021743 0.018843 -0.041114 7C 2dxy -0.032629 -0.036638 0.003797 0.009241 0.042365 0.038406 7C 1f0 -0.059541 -0.025900 -0.074102 0.023136 -0.016922 0.047355 7C 1f+1 0.048429 0.018321 0.076216 -0.010770 0.012879 -0.042329 7C 1f-1 0.035181 0.012855 0.069470 -0.012764 0.002584 -0.027730 7C 1f+2 0.030305 0.008702 0.038310 -0.025772 0.012918 -0.012398 7C 1f-2 -0.038253 -0.004801 -0.049692 0.012230 -0.000273 0.029175 7C 1f+3 -0.080546 -0.027528 -0.097761 -0.000979 0.000483 0.061293 7C 1f-3 -0.028285 -0.014170 -0.027493 0.005243 0.015869 0.018149 8C 1s -0.000080 -0.000144 0.000181 -0.000068 -0.000400 -0.000056 8C 2s -0.000182 0.000201 0.000257 0.000138 -0.000403 -0.000345 8C 3s 0.002716 -0.032252 0.005459 -0.023897 -0.033040 0.009738 8C 4s -0.000199 0.163079 -0.047063 0.129504 0.215114 -0.040599 8C 5s -0.053073 0.185283 0.174938 -0.269937 -0.161587 -0.099669 8C 1pz 0.000165 0.001222 -0.000504 0.000761 0.000942 -0.001279 8C 1px -0.002423 0.004530 0.002689 -0.000430 0.001522 -0.001271 8C 1py 0.001599 -0.004937 0.000813 -0.002494 -0.003369 0.001946 8C 2pz 0.022449 -0.087165 0.032846 -0.030903 -0.067538 0.046280 8C 2px -0.039324 0.035088 -0.008574 -0.025135 -0.047930 -0.026345 8C 2py 0.003216 0.077994 -0.032670 0.073394 0.130622 -0.016906 8C 3pz -0.025256 0.009256 -0.025649 0.017505 0.016388 -0.020621 8C 3px 0.073052 -0.116397 -0.039301 0.045030 0.013884 0.071669 8C 3py -0.006639 0.039556 0.033286 -0.048551 -0.034564 -0.025010 8C 1dz2 0.005077 -0.008386 0.004132 0.003842 0.000952 0.005771 8C 1dxz -0.005458 0.009541 -0.004455 -0.000489 -0.002479 -0.006444 8C 1dyz -0.002775 -0.001499 -0.003930 -0.002673 -0.007430 -0.001196 8C 1dx2y2 0.001355 -0.005156 -0.000682 -0.000924 -0.009513 0.001600 8C 1dxy -0.006211 0.005358 0.007017 -0.002456 0.000684 -0.003765 8C 2dz2 0.033551 -0.054143 0.013332 0.002157 -0.006554 0.022210 8C 2dxz -0.027775 0.054855 -0.007211 -0.006164 0.003081 -0.020693 8C 2dyz -0.036543 0.030735 0.003673 -0.040476 -0.039508 -0.026273 8C 2dx2y2 -0.023798 0.014311 0.013696 -0.017369 -0.035922 -0.003434 8C 2dxy 0.053486 -0.085315 0.003596 0.007167 -0.013198 0.046084 8C 1f0 0.040597 -0.051007 0.011155 0.010653 0.010888 0.030882 8C 1f+1 -0.038601 0.051711 -0.014990 -0.011616 -0.002410 -0.031498 8C 1f-1 -0.026289 0.032316 -0.008051 -0.004195 -0.003680 -0.020734 8C 1f+2 -0.025102 0.037148 -0.012893 0.000566 0.007590 -0.024187 8C 1f-2 0.035483 -0.041040 0.015980 0.009989 0.001658 0.028407 8C 1f+3 0.051630 -0.076491 0.015504 0.012236 0.008911 0.041462 8C 1f-3 0.009226 -0.013034 -0.000853 0.002985 0.009223 0.006776 9C 1s -0.000139 0.000027 0.000273 -0.000071 0.000016 0.000056 9C 2s -0.000036 -0.000080 0.000128 -0.000264 0.000237 0.000097 9C 3s -0.013796 0.005077 0.028436 0.018913 -0.021336 -0.006087 9C 4s 0.069243 -0.023653 -0.166794 -0.082039 0.126846 0.026580 9C 5s 0.019815 -0.218675 -0.036554 0.164565 -0.114286 -0.295467 9C 1pz 0.002453 -0.001996 -0.000466 -0.004520 0.002026 0.000427 9C 1px -0.000837 0.003087 -0.001698 -0.001089 0.000044 -0.000418 9C 1py 0.000748 0.000223 -0.001784 -0.001173 0.001154 -0.001537 9C 2pz -0.010086 0.019419 0.123724 0.047289 -0.065991 -0.040282 9C 2px -0.044475 -0.026302 -0.051761 0.030136 -0.014786 0.035231 9C 2py -0.044757 -0.007847 0.022268 0.026171 -0.050155 0.032140 9C 3pz -0.038294 0.056599 -0.022286 -0.032655 0.011781 0.095446 9C 3px 0.058586 -0.017893 0.087181 -0.018771 0.017511 -0.043549 9C 3py 0.021199 0.038500 0.042330 -0.018785 0.020072 0.007083 9C 1dz2 -0.001146 0.002863 -0.008115 -0.000625 -0.003000 0.001592 9C 1dxz 0.005351 -0.005740 0.006150 -0.003014 0.005364 -0.003150 9C 1dyz 0.004032 -0.001618 -0.005227 0.000114 0.002919 -0.003674 9C 1dx2y2 0.003488 -0.000490 0.008265 -0.001030 -0.001742 -0.004139 9C 1dxy -0.005395 -0.006084 -0.008679 0.001128 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1f+3 0.040264 0.009278 -0.091860 -0.276378 0.263475 -0.028429 29O 1f-3 0.013789 0.022446 -0.031669 0.315491 -0.296763 -0.030434 30O 1s 0.000163 -0.000296 -0.001106 0.000369 -0.000085 0.000536 30O 2s 0.000665 -0.000967 -0.003375 0.001505 -0.000574 0.001829 30O 3s -0.011321 0.008321 0.032455 -0.024847 0.011902 -0.021175 30O 4s 0.052879 0.007606 -0.041422 0.120663 -0.059342 0.068282 30O 5s -0.001747 -0.224971 -0.347990 -0.029597 0.030368 -0.060063 30O 1pz -0.002799 -0.014272 0.009754 -0.009874 -0.005690 -0.015584 30O 1px -0.001310 -0.001340 0.011773 -0.000710 0.003690 -0.005666 30O 1py 0.002421 -0.011882 -0.008232 -0.004430 0.000829 -0.007322 30O 2pz -0.031485 -0.000044 0.006473 -0.003270 0.034861 0.004232 30O 2px 0.017151 -0.003827 -0.054228 0.029057 -0.025415 0.021655 30O 2py -0.017604 -0.007388 0.005169 0.031191 -0.017138 0.000286 30O 3pz 0.038258 0.056202 -0.048631 -0.053532 -0.067574 0.040985 30O 3px 0.011087 -0.112970 -0.093951 0.029104 0.037516 0.049384 30O 3py 0.016920 0.008367 0.060288 0.033252 0.022903 0.095031 30O 1dz2 -0.049516 -0.045805 0.018063 -0.001562 -0.002179 0.002136 30O 1dxz 0.010591 0.016398 -0.008308 0.010319 0.006723 0.030038 30O 1dyz 0.017711 0.018500 0.010752 0.009413 0.002122 -0.010089 30O 1dx2y2 -0.023579 -0.016917 0.011773 -0.000699 -0.005888 0.016508 30O 1dxy 0.019441 0.029981 0.002672 0.007306 -0.006019 0.019084 30O 2dz2 0.016870 0.030810 -0.002335 0.002836 -0.006652 0.017103 30O 2dxz -0.019283 -0.020628 0.010178 -0.010327 0.005288 -0.013838 30O 2dyz -0.004945 0.003938 0.015576 -0.004000 0.009486 -0.004536 30O 2dx2y2 0.004717 0.011131 -0.001048 0.002002 0.005922 0.010239 30O 2dxy -0.013506 -0.021503 0.003407 0.007570 -0.002858 -0.010872 30O 1f0 0.154975 0.182132 -0.050936 0.021737 -0.003683 0.103153 30O 1f+1 0.025579 0.044374 -0.007629 0.012333 -0.006459 0.039308 30O 1f-1 -0.245503 -0.360679 0.085822 -0.084543 0.022067 -0.250482 30O 1f+2 -0.077950 -0.083150 0.021834 -0.022254 0.013748 -0.036648 30O 1f-2 0.007143 -0.019313 0.005138 -0.006581 0.008901 -0.030030 30O 1f+3 0.066004 0.065940 -0.026213 0.006264 -0.006285 0.020453 30O 1f-3 0.156621 0.202886 -0.061973 0.036671 -0.003896 0.131250 31O 1s -0.000156 -0.000308 -0.001125 -0.000346 -0.000133 -0.000518 31O 2s -0.000663 -0.000997 -0.003449 -0.001377 -0.000799 -0.001770 31O 3s 0.011707 0.008500 0.033552 0.022113 0.016366 0.020699 31O 4s -0.054870 0.007025 -0.045781 -0.107861 -0.080487 -0.067674 31O 5s -0.002180 -0.217826 -0.335655 0.035300 0.023040 0.063499 31O 1pz -0.002449 0.014100 -0.009696 -0.010688 0.005011 -0.015657 31O 1px -0.001392 0.001483 -0.011536 -0.000323 -0.003746 -0.005823 31O 1py 0.002261 0.011846 0.008086 -0.003814 -0.001621 -0.007147 31O 2pz -0.032663 0.000616 -0.006400 0.002947 -0.038339 0.004414 31O 2px 0.018773 0.002669 0.054281 0.023758 0.032144 0.022684 31O 2py -0.015883 0.006774 -0.004975 0.026095 0.024103 0.000436 31O 3pz 0.038953 -0.057019 0.047204 -0.054847 0.057351 0.042927 31O 3px 0.012694 0.110839 0.091169 0.026904 -0.028246 0.042167 31O 3py 0.017124 -0.007402 -0.057053 0.030059 -0.014636 0.089471 31O 1dz2 0.049661 -0.046199 0.018013 0.001764 -0.002345 -0.003174 31O 1dxz -0.009646 0.015053 -0.007886 -0.010665 0.006196 -0.028357 31O 1dyz -0.017947 0.019066 0.009822 -0.009172 0.000517 0.010103 31O 1dx2y2 0.024234 -0.017952 0.011807 0.001977 -0.006083 -0.016108 31O 1dxy -0.018562 0.029080 0.002644 -0.006342 -0.006838 -0.017883 31O 2dz2 -0.015696 0.029462 -0.002019 -0.002171 -0.006279 -0.015963 31O 2dxz 0.019340 -0.020656 0.010260 0.008579 0.007585 0.013776 31O 2dyz 0.005008 0.004122 0.015348 0.002596 0.010563 0.004181 31O 2dx2y2 -0.004797 0.011010 -0.001128 -0.001788 0.005210 -0.009595 31O 2dxy 0.012469 -0.020854 0.002989 -0.006039 -0.005157 0.010611 31O 1f0 0.156723 -0.187438 0.053112 0.022920 0.005754 0.108274 31O 1f+1 0.023626 -0.042396 0.008015 0.011336 0.008514 0.041554 31O 1f-1 -0.241606 0.357360 -0.085591 -0.081554 -0.029381 -0.248898 31O 1f+2 -0.083216 0.091430 -0.023549 -0.022634 -0.016727 -0.043938 31O 1f-2 0.009747 0.014252 -0.003230 -0.005323 -0.008154 -0.026958 31O 1f+3 0.069109 -0.071512 0.027482 0.006341 0.007612 0.022755 31O 1f-3 0.159270 -0.207090 0.062332 0.037609 0.006865 0.135884 32O 1s 0.000053 -0.000206 0.000547 -0.001489 -0.001847 0.000148 32O 2s 0.000227 -0.000613 0.001552 -0.004870 -0.006086 0.000547 32O 3s -0.003152 0.003818 -0.009205 0.048860 0.062858 -0.006611 32O 4s 0.018253 -0.014341 0.027152 -0.118598 -0.157989 0.018699 32O 5s -0.067430 0.088052 -0.169684 0.146336 0.203574 -0.009056 32O 1pz -0.000532 0.001168 0.000380 0.005437 0.006295 -0.004423 32O 1px 0.003579 -0.002413 0.002880 -0.023470 -0.025759 0.004005 32O 1py 0.001411 -0.002822 0.006621 -0.024390 -0.028879 0.006440 32O 2pz -0.001032 0.002379 -0.005792 -0.008455 -0.011335 0.019855 32O 2px -0.005120 -0.000595 0.008896 0.052362 0.059360 -0.007386 32O 2py -0.004861 0.011491 -0.026827 0.069171 0.079274 -0.017495 32O 3pz 0.003495 0.056355 0.021007 -0.051615 -0.066494 0.054543 32O 3px -0.008942 0.017840 0.017686 0.123319 0.159671 -0.014434 32O 3py -0.016498 0.043891 -0.094221 0.053267 0.039900 0.005138 32O 1dz2 0.007882 -0.022980 0.007336 -0.026165 -0.026664 0.020807 32O 1dxz 0.006962 0.021275 0.014227 0.026230 0.031023 -0.048371 32O 1dyz -0.001475 0.018734 0.012407 0.004884 0.005056 -0.037891 32O 1dx2y2 -0.005026 0.005480 0.015190 -0.085051 -0.093216 -0.005485 32O 1dxy 0.001962 0.013373 -0.010589 0.011772 0.010939 -0.013574 32O 2dz2 0.003099 -0.001496 0.002534 -0.004852 -0.007122 0.016367 32O 2dxz 0.002834 0.002025 -0.000872 0.013904 0.015177 -0.020243 32O 2dyz -0.001068 0.009001 -0.000368 0.001515 0.000798 -0.003851 32O 2dx2y2 -0.001178 -0.001858 0.006130 -0.039008 -0.043333 0.002971 32O 2dxy -0.000033 -0.000687 0.009359 0.011722 0.014996 -0.003591 32O 1f0 0.000981 -0.045216 0.027516 -0.287621 -0.325803 0.152959 32O 1f+1 -0.011952 0.039888 -0.038517 0.259043 0.294685 -0.183667 32O 1f-1 0.009233 0.007446 -0.019694 0.252366 0.285563 -0.055101 32O 1f+2 0.018127 -0.060415 -0.013507 0.061331 0.065761 0.214166 32O 1f-2 0.013911 0.005557 0.011847 0.296372 0.335204 -0.099041 32O 1f+3 0.040055 -0.006180 0.091490 -0.249773 -0.284922 -0.044941 32O 1f-3 0.014279 -0.021116 0.032696 0.281091 0.317263 -0.028836 33O 1s -0.000025 -0.000878 0.000213 -0.000187 0.000652 0.000132 33O 2s -0.000205 -0.002490 0.000553 -0.001010 0.002478 0.000755 33O 3s 0.004110 0.019424 -0.002313 0.021117 -0.031739 -0.014017 33O 4s -0.021681 -0.005548 -0.015205 -0.061536 0.081605 0.038896 33O 5s -0.017996 -0.162764 0.153161 -0.280263 0.141607 0.142514 33O 1pz 0.000436 -0.008620 0.013762 0.001141 -0.001563 -0.013981 33O 1px -0.000239 -0.007275 0.008885 -0.001170 0.002630 -0.003738 33O 1py -0.001263 -0.017001 -0.011178 0.005802 -0.001317 0.014868 33O 2pz 0.010946 0.020095 -0.004367 -0.056451 0.034742 0.042214 33O 2px 0.020793 0.030623 -0.005752 0.046560 -0.043376 -0.029926 33O 2py -0.022261 0.031405 -0.007763 -0.014049 0.009098 -0.006590 33O 3pz -0.005278 0.086633 -0.062877 0.056295 -0.027369 0.021426 33O 3px -0.014479 -0.039788 -0.053296 0.050481 -0.013031 -0.014007 33O 3py 0.041665 0.042706 -0.009064 0.043859 -0.044225 -0.095025 33O 1dz2 -0.045333 -0.016618 -0.036287 -0.007003 -0.001328 -0.000424 33O 1dxz -0.004824 -0.004713 0.003356 0.003859 -0.015240 -0.019959 33O 1dyz 0.031250 -0.006056 0.034890 -0.007815 0.005529 0.002407 33O 1dx2y2 -0.007451 0.002026 -0.000162 -0.007568 -0.006512 -0.023995 33O 1dxy -0.026110 -0.017143 -0.029645 0.008763 -0.006057 0.019595 33O 2dz2 0.007795 0.000482 0.022118 -0.017323 0.008952 -0.005625 33O 2dxz -0.003357 -0.003134 -0.001586 0.025465 -0.019342 -0.012797 33O 2dyz -0.013406 -0.013001 -0.013018 -0.005236 0.007743 0.016575 33O 2dx2y2 -0.007589 -0.000477 -0.010511 -0.008085 0.005796 0.009784 33O 2dxy 0.018853 0.003625 0.028440 -0.001376 -0.003694 -0.016286 33O 1f0 -0.286722 -0.108698 -0.402676 0.072839 -0.018183 0.279648 33O 1f+1 -0.015755 -0.006130 -0.042843 0.003421 -0.004750 0.040012 33O 1f-1 0.028208 0.006510 0.030203 -0.025599 0.012830 -0.001939 33O 1f+2 -0.069004 -0.034969 -0.138576 0.034371 -0.004304 0.106140 33O 1f-2 -0.087976 -0.033534 -0.126975 0.029938 -0.003991 0.078094 33O 1f+3 -0.152996 -0.046136 -0.162423 0.016786 -0.023982 0.091010 33O 1f-3 0.080772 0.029580 0.108062 -0.031097 -0.005870 -0.069993 34O 1s 0.000292 -0.000181 0.001026 -0.000002 0.000346 0.000401 34O 2s 0.001150 -0.000725 0.003134 0.000369 0.001459 0.001542 34O 3s -0.015936 0.008639 -0.029300 -0.013334 -0.024376 -0.020499 34O 4s 0.056543 -0.039131 0.040889 0.052280 0.076691 0.063261 34O 5s 0.030963 0.036639 0.227228 0.239490 0.173822 0.062980 34O 1pz 0.002148 -0.012089 0.016901 0.000039 -0.001835 0.022520 34O 1px -0.001950 -0.000450 -0.003502 -0.005377 -0.003126 -0.000148 34O 1py -0.000588 -0.013787 -0.010744 0.008675 0.006681 0.014701 34O 2pz 0.019910 -0.009886 -0.031416 0.010316 0.004993 -0.034763 34O 2px 0.033580 -0.009369 0.041772 0.078376 0.067752 0.034152 34O 2py 0.020731 0.004771 0.026654 -0.031692 -0.034352 -0.024234 34O 3pz -0.046565 0.037589 -0.052578 -0.069667 -0.028302 -0.057207 34O 3px -0.008258 -0.055462 -0.041892 0.026181 0.028357 0.038952 34O 3py -0.017140 0.044768 0.068244 0.074595 0.067827 -0.010576 34O 1dz2 -0.017241 0.007375 -0.001703 0.003453 -0.012035 0.027863 34O 1dxz -0.039567 0.045105 -0.009176 -0.001123 0.002116 -0.022063 34O 1dyz 0.019324 -0.019702 -0.015068 -0.002066 0.007473 -0.007837 34O 1dx2y2 -0.025929 0.018601 -0.010685 0.005815 0.000115 0.005330 34O 1dxy -0.025443 0.027550 -0.010459 -0.012407 -0.008573 -0.024225 34O 2dz2 -0.010213 0.004964 -0.006084 -0.013335 -0.014935 -0.007452 34O 2dxz 0.023082 -0.032646 0.009861 0.008767 0.004990 0.012106 34O 2dyz -0.003668 0.002511 -0.010413 -0.002373 -0.000871 -0.003055 34O 2dx2y2 0.011558 -0.014814 0.006008 0.024046 0.018909 0.015426 34O 2dxy 0.009921 -0.020388 -0.000470 -0.006421 -0.014850 0.004236 34O 1f0 0.024110 -0.041335 0.003760 -0.005737 -0.013105 0.019687 34O 1f+1 -0.220883 0.275434 -0.070542 -0.047163 -0.025652 -0.154652 34O 1f-1 0.116531 -0.213109 0.070547 0.046123 0.000204 0.174510 34O 1f+2 -0.046940 0.055912 -0.015550 -0.026941 -0.009560 -0.042072 34O 1f-2 0.145258 -0.201016 0.053435 0.027321 0.018647 0.131657 34O 1f+3 0.177711 -0.222585 0.058298 0.046740 0.023211 0.135118 34O 1f-3 -0.086121 0.122197 -0.032964 -0.023287 0.000863 -0.076002 35O 1s -0.000127 0.000972 -0.000312 0.000094 -0.000104 -0.000297 35O 2s -0.000300 0.002946 -0.001066 0.000342 -0.000784 -0.000934 35O 3s -0.001952 -0.027751 0.012684 -0.004059 0.020601 0.010271 35O 4s 0.030127 0.026353 -0.021183 0.023757 -0.104361 -0.044218 35O 5s 0.004898 0.370913 -0.047728 -0.096644 -0.065210 0.151038 35O 1pz 0.000674 0.010137 -0.009194 0.008834 0.005142 0.008306 35O 1px 0.002245 -0.004524 -0.000635 0.008411 0.007175 0.001766 35O 1py 0.002008 0.012311 0.014268 -0.002731 0.003558 -0.023968 35O 2pz -0.022013 -0.025867 -0.007693 -0.018008 -0.027027 0.000490 35O 2px 0.001070 0.037642 -0.029659 -0.024530 -0.073959 0.011864 35O 2py 0.030019 -0.002937 -0.003622 -0.000225 -0.031976 0.037495 35O 3pz 0.021415 -0.099245 0.047989 0.015700 0.023222 -0.071285 35O 3px 0.018527 0.092319 0.057985 -0.049685 -0.029854 -0.074007 35O 3py -0.031087 -0.039746 -0.007520 -0.028827 -0.031849 -0.002244 35O 1dz2 0.023333 0.012028 0.015450 0.003260 0.005881 0.022251 35O 1dxz 0.030510 0.007208 0.029363 -0.001477 0.002633 -0.005946 35O 1dyz -0.006979 0.019960 -0.003598 -0.006917 0.006186 -0.018514 35O 1dx2y2 0.040083 0.008030 0.044488 -0.012851 -0.009303 -0.008469 35O 1dxy -0.024595 -0.005878 -0.031174 0.006072 0.002060 0.033190 35O 2dz2 -0.000130 -0.000456 0.001867 0.004629 0.010406 -0.000808 35O 2dxz -0.013501 -0.004326 -0.024015 0.007110 -0.010591 0.012339 35O 2dyz -0.004698 0.010925 -0.008636 0.004251 -0.001139 0.001719 35O 2dx2y2 -0.016647 -0.002989 -0.032066 -0.005007 -0.015301 0.017763 35O 2dxy 0.022212 0.016558 0.020302 -0.004529 -0.011060 -0.009940 35O 1f0 0.076883 0.043868 0.142078 -0.036332 0.007774 -0.132780 35O 1f+1 0.193661 0.077713 0.265395 -0.050707 0.025412 -0.152699 35O 1f-1 0.094742 0.023964 0.097533 -0.027452 0.011539 -0.065456 35O 1f+2 0.164462 0.067965 0.239886 -0.056669 0.001865 -0.174024 35O 1f-2 -0.068377 -0.003811 -0.063451 0.002043 0.009582 0.014182 35O 1f+3 -0.096181 -0.033067 -0.138420 0.018794 -0.003150 0.092431 35O 1f-3 -0.139455 -0.048153 -0.177534 0.035671 -0.013043 0.103080 618 619 620 621 622 623 5.46172 5.46253 5.48525 5.48580 5.52321 5.52786 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.001159 -0.000216 0.000522 0.000316 -0.000332 0.000351 0Cu 2s -0.001563 -0.000333 0.000763 0.000482 -0.000563 0.000522 0Cu 3s -0.018595 -0.003540 0.008470 0.005181 -0.005524 0.005717 0Cu 4s 0.031644 0.006271 -0.015008 -0.008793 0.009867 -0.010169 0Cu 5s -0.053269 -0.029306 0.062182 0.015636 -0.022210 0.020889 0Cu 6s -0.013804 0.012089 -0.004382 -0.005500 -0.000719 -0.000328 0Cu 1pz -0.003789 0.002324 0.001537 -0.000792 -0.000490 -0.013372 0Cu 1px -0.000745 0.000009 0.000863 0.000055 0.000382 -0.003147 0Cu 1py 0.000452 -0.000282 -0.000325 0.000327 -0.005723 -0.006003 0Cu 2pz 0.015680 -0.010115 -0.006440 0.003788 0.001933 0.052717 0Cu 2px 0.002961 0.000066 -0.003765 -0.000082 -0.001326 0.012423 0Cu 2py -0.001768 0.001207 0.001337 -0.001374 0.022591 0.023544 0Cu 3pz -0.033742 0.025517 0.014021 -0.012079 -0.003101 -0.083091 0Cu 3px -0.005863 -0.000705 0.009398 -0.000871 0.000458 -0.019826 0Cu 3py 0.002977 -0.002792 -0.002785 0.003214 -0.035861 -0.035983 0Cu 1dz2 -0.026201 0.002703 -0.000932 0.003504 0.001077 -0.000211 0Cu 1dxz 0.011664 -0.016301 0.003593 -0.012490 0.000047 -0.001082 0Cu 1dyz 0.022668 -0.011834 0.006985 -0.004937 0.000006 0.004048 0Cu 1dx2y2 -0.011248 -0.007764 0.001735 0.000640 0.001050 -0.001878 0Cu 1dxy -0.003868 -0.004267 0.002167 0.000449 -0.000289 0.000725 0Cu 2dz2 0.060168 -0.002982 0.000370 -0.006455 -0.002384 0.001166 0Cu 2dxz -0.023902 0.035882 -0.006925 0.026767 0.000420 0.001080 0Cu 2dyz -0.052755 0.029327 -0.018268 0.010595 -0.000474 -0.010117 0Cu 2dx2y2 0.029841 0.017314 -0.003571 -0.002851 -0.003226 0.004513 0Cu 2dxy 0.009304 0.010777 -0.005738 -0.001479 -0.000646 -0.002755 0Cu 3dz2 -0.069249 -0.017560 0.012168 -0.004369 0.003054 -0.000817 0Cu 3dxz 0.019214 -0.035825 0.002009 -0.029202 -0.003826 0.002107 0Cu 3dyz 0.081530 -0.061811 0.048860 -0.025828 0.003861 0.020794 0Cu 3dx2y2 -0.059472 -0.018019 0.004259 0.011038 0.008696 -0.007089 0Cu 3dxy -0.013113 -0.022984 0.015411 0.000676 0.006286 0.008960 0Cu 4pz 0.199062 -0.147079 -0.029134 0.022418 -0.000854 -0.073958 0Cu 4px 0.047648 -0.014683 -0.036458 -0.005397 0.018347 -0.010133 0Cu 4py -0.019282 0.010229 0.010681 -0.016927 -0.029358 -0.046805 0Cu 4dz2 -0.290094 0.202894 -0.053246 0.134596 -0.005236 -0.002671 0Cu 4dxz 0.225669 -0.223009 0.015899 -0.051307 -0.007787 -0.006271 0Cu 4dyz -0.384325 0.246917 -0.241352 0.508330 0.003780 -0.066522 0Cu 4dx2y2 0.030823 -0.025090 -0.047271 0.082890 0.004266 -0.000771 0Cu 4dxy -0.147634 0.096315 -0.097708 0.196514 -0.009872 -0.038006 0Cu 1f0 -0.002693 0.004264 -0.007512 0.023271 0.039185 -0.000468 0Cu 1f+1 -0.021041 0.022710 -0.022032 0.031443 0.007340 0.044730 0Cu 1f-1 -0.025196 0.022881 -0.005249 0.006398 0.056042 0.194416 0Cu 1f+2 0.023671 -0.024038 0.010172 -0.018369 0.013115 -0.137043 0Cu 1f-2 0.025993 -0.016123 0.006945 -0.017701 0.053651 0.046643 0Cu 1f+3 -0.019903 0.022759 -0.008882 0.011625 -0.026471 0.048173 0Cu 1f-3 -0.005367 0.009304 -0.004640 0.007699 0.018577 0.014801 1Cu 1s 0.001164 0.000311 0.000307 -0.000477 -0.000302 0.000391 1Cu 2s 0.001576 0.000384 0.000431 -0.000712 -0.000507 0.000582 1Cu 3s 0.018686 0.004931 0.004947 -0.007771 -0.005015 0.006360 1Cu 4s -0.031857 -0.008220 -0.008929 0.013423 0.008878 -0.011320 1Cu 5s 0.057996 -0.003661 0.047836 -0.036946 -0.019480 0.023940 1Cu 6s 0.010217 0.017539 -0.000829 0.005973 0.002672 0.005193 1Cu 1pz -0.002973 -0.003537 -0.001667 0.000148 0.000511 0.012732 1Cu 1px -0.000689 -0.000193 -0.000692 0.000463 -0.000320 0.003061 1Cu 1py 0.000355 0.000411 0.000448 0.000115 0.005445 0.005600 1Cu 2pz 0.012209 0.015244 0.007167 -0.000224 -0.001997 -0.049500 1Cu 2px 0.002780 0.000705 0.003082 -0.001874 0.001029 -0.011942 1Cu 2py -0.001371 -0.001714 -0.001853 -0.000497 -0.021201 -0.021618 1Cu 3pz -0.025264 -0.036831 -0.017322 -0.002868 0.003092 0.074212 1Cu 3px -0.005649 -0.000999 -0.008148 0.003641 0.000304 0.018377 1Cu 3py 0.002102 0.003605 0.003993 0.001357 0.032086 0.031126 1Cu 1dz2 0.023576 0.012572 -0.002049 -0.002763 0.001046 -0.001414 1Cu 1dxz -0.005783 -0.018482 0.009591 0.009330 0.000168 -0.000320 1Cu 1dyz -0.017652 -0.020154 0.008852 0.000991 -0.000120 0.004185 1Cu 1dx2y2 0.013140 -0.001763 0.001029 -0.001521 0.001023 -0.001788 1Cu 1dxy 0.004898 -0.002442 0.001816 -0.001516 0.000357 0.001242 1Cu 2dz2 -0.055020 -0.026026 0.002358 0.005782 -0.002291 0.004301 1Cu 2dxz 0.011042 0.039875 -0.019880 -0.020333 0.000084 -0.001042 1Cu 2dyz 0.040412 0.048234 -0.021758 -0.000568 -0.000037 -0.010296 1Cu 2dx2y2 -0.033768 0.001919 -0.001321 0.004530 -0.003037 0.004275 1Cu 2dxy -0.011960 0.006207 -0.004529 0.004275 -0.002248 -0.003968 1Cu 3dz2 0.069492 0.010980 0.014583 -0.002469 0.002696 -0.006438 1Cu 3dxz -0.006737 -0.038021 0.017256 0.024835 -0.003052 0.006234 1Cu 3dyz -0.057361 -0.089679 0.056267 -0.000871 0.002604 0.020631 1Cu 3dx2y2 0.062116 0.010035 -0.002374 -0.012346 0.008107 -0.006234 1Cu 3dxy 0.019506 -0.015628 0.013100 -0.008718 0.008804 0.010151 1Cu 4pz 0.145107 0.209355 0.034228 0.003216 0.002474 0.102426 1Cu 4px 0.039060 0.028885 0.026811 -0.020815 -0.019913 0.015546 1Cu 4py -0.014283 -0.016070 -0.017873 -0.009854 0.040131 0.057909 1Cu 4dz2 0.204869 0.286776 -0.107413 -0.089468 -0.003964 0.014168 1Cu 4dxz -0.138841 -0.282516 0.041360 0.038894 -0.011644 -0.030546 1Cu 4dyz 0.278970 0.354088 -0.454269 -0.326511 0.008027 -0.052576 1Cu 4dx2y2 -0.018617 -0.034512 -0.081338 -0.050904 0.007018 -0.002471 1Cu 4dxy 0.104457 0.134404 -0.181000 -0.125481 -0.017414 -0.039898 1Cu 1f0 -0.002084 -0.006276 0.017404 0.015667 -0.026916 -0.005399 1Cu 1f+1 -0.012348 -0.028113 0.032544 0.016055 -0.005377 -0.042898 1Cu 1f-1 -0.013316 -0.023391 0.005228 0.001633 -0.039066 -0.135572 1Cu 1f+2 0.010658 0.023908 -0.015514 -0.009395 -0.007610 0.102294 1Cu 1f-2 0.016443 0.020661 -0.013064 -0.010478 -0.039235 -0.030582 1Cu 1f+3 -0.009434 -0.024062 0.011700 0.005159 0.021031 -0.033233 1Cu 1f-3 -0.002064 -0.009498 0.007536 0.004406 -0.017684 -0.018151 2C 1s -0.000076 0.000443 -0.000173 0.000087 0.000593 0.000174 2C 2s 0.000163 0.000024 0.000212 -0.000136 0.001161 0.000440 2C 3s -0.022882 0.053467 -0.037388 0.019876 0.006619 -0.003242 2C 4s 0.102056 -0.265016 0.152292 -0.100185 -0.076897 -0.007868 2C 5s -0.544096 -0.325620 0.332021 0.034764 0.000246 0.117758 2C 1pz -0.001157 0.005702 -0.004945 0.003427 -0.000971 0.008346 2C 1px 0.000247 0.001493 -0.001519 -0.000800 -0.008873 -0.032531 2C 1py 0.002459 0.003678 -0.002705 0.000717 -0.000301 -0.008051 2C 2pz 0.022152 -0.122295 0.054018 -0.049990 -0.039766 -0.128982 2C 2px 0.048333 -0.013799 0.005681 -0.027831 0.067435 0.256358 2C 2py 0.007028 -0.073223 0.026829 -0.030564 -0.050052 0.035710 2C 3pz -0.092036 -0.099126 0.091720 -0.002767 -0.019773 0.031312 2C 3px -0.091165 -0.012299 0.029719 0.028058 -0.013688 0.007822 2C 3py -0.073602 -0.061142 0.062908 -0.001052 0.037470 0.020514 2C 1dz2 -0.001160 -0.009443 0.004881 -0.002594 0.021344 -0.028783 2C 1dxz 0.003196 0.005190 -0.004031 -0.001729 0.025397 0.033972 2C 1dyz 0.000766 -0.012307 0.007254 -0.002034 -0.027935 -0.006495 2C 1dx2y2 0.001865 0.002651 -0.002067 -0.000409 0.021229 0.000781 2C 1dxy -0.004604 0.004600 -0.001686 0.001511 0.005360 0.030799 2C 2dz2 0.020286 -0.032777 0.010514 -0.016534 0.009936 -0.128333 2C 2dxz -0.034815 0.004612 0.000452 0.006115 0.075209 0.190074 2C 2dyz 0.021919 -0.038110 0.016163 -0.024251 -0.049034 -0.021496 2C 2dx2y2 0.015314 0.011284 -0.002421 -0.003709 0.021729 0.009821 2C 2dxy -0.015954 0.005553 -0.000137 0.011591 0.025018 0.142025 2C 1f0 0.019825 -0.015821 0.007535 -0.009359 0.023265 -0.095080 2C 1f+1 -0.016537 0.005447 -0.000753 0.001589 0.037661 0.088764 2C 1f-1 -0.006643 -0.015104 0.012233 -0.006471 -0.006664 -0.035186 2C 1f+2 -0.010499 0.015293 -0.008039 0.002591 0.048715 0.019860 2C 1f-2 0.014836 -0.000731 -0.000638 0.003814 0.037484 0.114414 2C 1f+3 0.013792 0.001362 -0.003760 0.002088 0.002546 0.016747 2C 1f-3 0.010799 -0.008688 0.005857 -0.003693 -0.032880 -0.034933 3C 1s -0.000039 -0.000160 0.000001 0.000104 0.000065 0.000204 3C 2s -0.000214 0.000169 -0.000461 0.000182 0.000389 0.000029 3C 3s -0.003556 -0.031950 0.035038 -0.001703 -0.000884 0.018103 3C 4s 0.030357 0.147146 -0.147319 -0.012539 -0.023424 -0.089701 3C 5s -0.440848 0.248220 -0.263967 0.129446 -0.071597 -0.043784 3C 1pz 0.000807 -0.002580 0.002292 -0.000567 -0.000083 0.002061 3C 1px -0.001316 0.000230 0.002057 0.000589 0.010223 -0.005814 3C 1py 0.000182 0.004097 -0.004876 0.000695 0.003657 -0.002956 3C 2pz 0.019615 0.035196 -0.027123 -0.016191 -0.033141 -0.026244 3C 2px -0.025438 0.004999 -0.008978 0.016603 -0.097139 0.041015 3C 2py -0.013406 -0.059273 0.056737 0.023501 -0.023802 0.053267 3C 3pz -0.075454 0.053805 -0.051951 0.030524 0.035454 -0.021480 3C 3px 0.023379 0.027040 -0.045494 -0.027110 0.004438 -0.011403 3C 3py 0.111862 -0.065603 0.070233 -0.043946 0.039988 0.010282 3C 1dz2 0.000901 -0.003467 0.001734 -0.001266 -0.026891 0.006441 3C 1dxz 0.001800 0.005947 -0.003612 0.000084 -0.021601 0.005721 3C 1dyz 0.002422 -0.002279 0.004265 0.002393 0.020523 -0.000289 3C 1dx2y2 -0.000873 0.003128 -0.001365 0.001777 -0.034823 0.012715 3C 1dxy 0.006971 -0.009311 0.004159 -0.003984 0.011153 -0.004972 3C 2dz2 -0.015825 -0.014026 0.008546 0.007482 -0.015060 -0.003185 3C 2dxz 0.012067 0.025002 -0.014850 -0.010573 -0.044598 0.017972 3C 2dyz -0.001894 -0.016305 0.014527 0.007408 0.017993 0.016667 3C 2dx2y2 0.020343 0.001519 -0.002364 -0.005299 -0.077176 0.039480 3C 2dxy -0.025057 -0.007009 0.015312 0.006097 0.058823 -0.027528 3C 1f0 0.016404 -0.004631 0.000171 -0.001704 -0.015104 0.008374 3C 1f+1 -0.014146 0.005963 -0.002312 -0.001349 -0.016642 -0.002368 3C 1f-1 -0.013156 0.004657 0.000130 0.003091 0.045505 -0.006350 3C 1f+2 -0.005731 0.002645 0.002306 -0.000671 -0.030498 0.020026 3C 1f-2 0.012536 -0.013570 0.009976 0.001188 0.051352 -0.018150 3C 1f+3 0.015424 0.013363 -0.013683 -0.000466 -0.012472 0.008931 3C 1f-3 0.006588 0.004906 -0.004114 0.000411 -0.054333 0.025480 4C 1s 0.000293 -0.000647 0.001047 -0.001283 -0.000060 0.000019 4C 2s 0.000070 -0.000824 0.001602 -0.001932 0.000309 0.000392 4C 3s 0.039459 -0.049280 0.040979 0.004671 -0.033811 -0.024924 4C 4s -0.145913 0.250101 -0.228745 0.022094 0.145700 0.124583 4C 5s 0.262066 -0.280183 0.212038 -0.129426 0.022356 0.022331 4C 1pz -0.002581 0.002156 0.001545 0.003374 -0.007227 -0.023630 4C 1px -0.011875 0.014055 -0.009717 0.013621 0.019022 0.081408 4C 1py -0.002408 0.008066 -0.004561 0.008707 0.014000 0.016164 4C 2pz -0.013073 -0.139808 0.002162 -0.020908 -0.073853 0.036535 4C 2px 0.101112 0.113379 0.013450 -0.127518 -0.089054 -0.187353 4C 2py 0.034378 -0.034195 0.004972 -0.070606 0.068997 -0.055029 4C 3pz -0.382830 -0.466482 0.456231 0.008513 0.077878 0.189726 4C 3px 0.110206 -0.144643 0.064330 -0.126592 -0.018430 -0.183346 4C 3py -0.207076 -0.340555 0.307141 -0.042239 -0.065537 0.050409 4C 1dz2 -0.004605 -0.002531 -0.003042 -0.001446 -0.055413 0.008649 4C 1dxz 0.012311 0.013466 -0.002369 0.000785 -0.027232 -0.001185 4C 1dyz 0.016829 0.020258 -0.018804 0.001259 0.031393 -0.003335 4C 1dx2y2 -0.005643 0.003852 -0.002726 0.004515 -0.040934 -0.002132 4C 1dxy -0.023107 0.004409 -0.006024 0.008832 -0.002784 0.000348 4C 2dz2 -0.015033 -0.024361 0.016599 0.031161 -0.013935 -0.204315 4C 2dxz 0.028812 0.085127 0.006930 -0.012269 0.087333 0.337095 4C 2dyz -0.022685 0.024466 -0.001317 0.027627 0.004236 0.013721 4C 2dx2y2 -0.013199 -0.007518 -0.025096 -0.003987 0.033625 0.031266 4C 2dxy -0.022427 0.081896 -0.019238 -0.026694 0.073632 0.258743 4C 1f0 0.014528 -0.002410 0.005642 0.006282 -0.119672 0.057664 4C 1f+1 -0.006952 -0.022559 0.023480 -0.004972 -0.090038 -0.081161 4C 1f-1 -0.015980 -0.019092 0.009602 0.003537 0.002481 0.087137 4C 1f+2 -0.027337 -0.001529 -0.011660 0.014060 -0.071875 0.103542 4C 1f-2 0.011510 -0.020475 0.014614 -0.008756 -0.074581 -0.188892 4C 1f+3 0.030438 -0.024110 -0.000071 0.005503 0.022653 0.046022 4C 1f-3 0.004408 -0.021964 0.008890 0.004363 0.073115 0.123255 5C 1s 0.000306 0.000495 -0.000791 -0.000710 0.000209 -0.000030 5C 2s 0.000082 0.000909 -0.001210 -0.001140 0.000571 0.000076 5C 3s 0.016997 0.011984 -0.023509 0.029836 -0.013195 -0.018053 5C 4s -0.054438 -0.057317 0.128958 -0.117612 0.034852 0.088743 5C 5s 0.059008 0.300395 -0.299304 0.012273 0.034243 -0.067379 5C 1pz -0.009720 -0.006908 0.006763 0.003348 0.017570 -0.006215 5C 1px 0.005716 0.010886 -0.012317 -0.000665 -0.024401 0.015759 5C 1py 0.004616 0.005462 -0.005391 -0.007326 -0.002422 0.000251 5C 2pz 0.075061 0.015048 -0.051483 -0.065890 0.086814 -0.032208 5C 2px -0.195719 0.062662 0.107165 0.104524 0.046932 -0.055334 5C 2py -0.058322 -0.046659 0.057366 0.083338 0.101949 0.003314 5C 3pz -0.180226 0.251027 -0.257400 0.039421 -0.114008 -0.028112 5C 3px -0.282592 0.083835 -0.106716 0.206796 0.035244 -0.068794 5C 3py 0.394630 -0.400413 0.434854 -0.113935 -0.010221 0.105871 5C 1dz2 -0.012144 -0.006641 -0.002020 0.000205 0.063642 -0.017516 5C 1dxz 0.019079 0.009429 -0.001904 -0.001624 0.029570 -0.006784 5C 1dyz -0.005364 0.014865 -0.014253 0.004070 -0.033148 0.005620 5C 1dx2y2 -0.021215 0.007334 -0.001402 0.002418 0.045314 -0.012510 5C 1dxy 0.009312 0.004916 -0.004716 0.000433 0.007964 -0.001974 5C 2dz2 0.025384 -0.003670 -0.011435 -0.008473 0.003630 -0.020108 5C 2dxz -0.006562 -0.005361 0.010221 0.043231 -0.066104 0.040647 5C 2dyz 0.005857 0.022268 0.003859 0.009706 -0.046358 0.014229 5C 2dx2y2 -0.030761 0.037790 0.017862 0.003419 -0.089565 0.032332 5C 2dxy 0.066396 -0.044001 -0.024510 -0.053367 0.099630 -0.062956 5C 1f0 0.018333 -0.002578 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0.011694 31O 1dxy -0.019093 0.006378 -0.009096 0.009985 -0.071057 0.033387 31O 2dz2 -0.001427 -0.002743 -0.000629 0.001494 -0.002776 0.003193 31O 2dxz -0.002688 -0.007361 0.004886 0.009074 -0.003380 0.006084 31O 2dyz -0.001814 -0.010314 0.001613 0.006144 -0.001903 0.001780 31O 2dx2y2 0.002599 -0.004657 0.000586 -0.004004 0.001941 -0.000949 31O 2dxy 0.005336 0.017812 -0.007840 -0.008057 -0.006349 0.001132 31O 1f0 0.039445 0.035240 -0.010666 0.001137 -0.214723 0.093547 31O 1f+1 0.007716 0.001441 0.004534 0.004115 -0.094998 0.030325 31O 1f-1 -0.102567 -0.045240 -0.014419 0.004118 -0.015864 0.007831 31O 1f+2 0.009674 -0.010045 -0.003772 -0.007362 0.148486 -0.039993 31O 1f-2 -0.017131 -0.003298 -0.002774 0.008772 -0.034869 0.010514 31O 1f+3 0.007103 0.003848 0.011629 0.006519 0.047533 -0.042945 31O 1f-3 0.042890 0.051439 -0.011134 0.010224 -0.223232 0.089322 32O 1s 0.000160 0.000354 -0.000210 -0.000098 0.000057 0.000117 32O 2s 0.000467 0.000984 -0.000606 -0.000293 0.000181 0.000312 32O 3s -0.003964 -0.007319 0.004838 0.002518 -0.001422 -0.001258 32O 4s 0.015741 0.022222 -0.013938 -0.009408 0.004139 0.000153 32O 5s -0.049709 -0.085212 0.048050 0.034706 -0.018293 -0.020959 32O 1pz 0.003251 -0.002518 0.083345 0.048302 -0.001184 0.002797 32O 1px 0.006255 0.001197 0.031937 0.017464 0.000565 0.000603 32O 1py 0.004466 0.003749 -0.003441 -0.002020 0.000087 0.000250 32O 2pz -0.024887 -0.003910 -0.457914 -0.265961 0.004458 -0.024381 32O 2px -0.015706 0.001678 -0.175127 -0.100002 0.001137 -0.004512 32O 2py -0.015479 -0.015707 0.016163 0.009644 -0.002187 -0.004307 32O 3pz -0.071433 -0.137616 -0.270818 -0.156175 0.003939 -0.017231 32O 3px -0.056450 -0.079752 -0.085233 -0.047196 -0.004321 -0.011266 32O 3py -0.017107 -0.022743 0.015793 0.012624 -0.008597 -0.009769 32O 1dz2 -0.043713 -0.066565 0.002061 0.002140 0.000852 0.001868 32O 1dxz 0.065790 0.101140 -0.005886 -0.008390 0.001048 -0.003427 32O 1dyz 0.074497 0.107638 0.002508 -0.003962 -0.000140 -0.002887 32O 1dx2y2 0.033730 0.048684 -0.001544 -0.001327 -0.000381 -0.000223 32O 1dxy 0.027209 0.039232 0.000413 -0.001873 0.000915 0.000106 32O 2dz2 -0.019075 -0.027982 -0.085118 -0.048426 0.000314 -0.004158 32O 2dxz 0.029968 0.041283 0.103875 0.058407 -0.001747 0.000865 32O 2dyz 0.006569 0.019477 -0.156211 -0.092181 0.001578 -0.009670 32O 2dx2y2 0.017776 0.019603 0.042922 0.024174 0.000323 0.002513 32O 2dxy 0.001284 0.007584 -0.062094 -0.036327 0.000054 -0.003024 32O 1f0 -0.098355 -0.150410 -0.601205 -0.345908 0.010246 -0.015570 32O 1f+1 0.164238 0.335512 -0.642836 -0.396853 0.001419 -0.049576 32O 1f-1 -0.049893 -0.049648 0.083144 0.049674 -0.003053 0.003643 32O 1f+2 -0.415967 -0.618071 -0.212403 -0.093906 0.002777 0.015921 32O 1f-2 0.026746 0.079543 -0.055790 -0.037386 -0.004534 -0.014405 32O 1f+3 0.279742 0.374283 0.013442 -0.014184 0.006479 -0.006145 32O 1f-3 -0.071904 -0.083092 0.021552 0.016723 -0.006900 -0.003799 33O 1s -0.000063 0.000695 0.000025 -0.000288 0.000686 0.002504 33O 2s -0.000719 0.002567 0.000277 -0.000774 0.002248 0.008530 33O 3s 0.016806 -0.028874 -0.013025 0.005631 -0.016487 -0.074151 33O 4s -0.051865 0.077552 0.069263 -0.005378 0.032813 0.202494 33O 5s -0.212074 0.087842 -0.020150 -0.018952 -0.044580 -0.123443 33O 1pz -0.002248 -0.003559 -0.000428 -0.004122 0.004757 -0.034913 33O 1px -0.008450 0.005508 -0.001001 -0.000742 0.021767 0.051695 33O 1py 0.018110 -0.000851 0.004429 -0.009794 -0.021017 0.001231 33O 2pz -0.034765 0.027637 0.026445 0.016262 -0.021166 0.073688 33O 2px 0.057784 -0.037211 -0.029984 -0.001447 -0.042349 -0.125562 33O 2py -0.045319 0.011165 -0.009698 0.027104 0.048660 -0.006190 33O 3pz 0.016857 -0.070952 0.029806 0.026977 -0.017820 -0.164184 33O 3px 0.074123 -0.011122 0.041517 -0.093006 0.024901 0.012585 33O 3py 0.078751 -0.095128 0.049237 -0.058254 -0.063102 -0.072571 33O 1dz2 -0.002282 0.003880 0.000740 0.002272 -0.018717 -0.050413 33O 1dxz -0.003394 -0.006797 0.003486 -0.000098 0.022122 -0.047955 33O 1dyz -0.010780 -0.001732 0.000461 0.001857 -0.001611 -0.088401 33O 1dx2y2 -0.011707 0.006202 -0.002734 0.006096 0.054330 0.031912 33O 1dxy 0.020185 -0.004669 0.003665 -0.001154 -0.060631 -0.027965 33O 2dz2 -0.009169 0.008262 -0.000707 0.001633 -0.000324 -0.005709 33O 2dxz 0.018628 -0.006234 -0.014881 -0.001256 0.006454 0.008100 33O 2dyz -0.009275 0.011973 -0.001911 0.002307 -0.002670 -0.014395 33O 2dx2y2 -0.007294 -0.000712 0.010408 0.001167 -0.003845 -0.010933 33O 2dxy 0.001026 -0.007725 -0.000648 0.000676 -0.005188 -0.013797 33O 1f0 0.097141 0.055523 0.007608 0.005288 0.105723 -0.044598 33O 1f+1 0.015327 0.000041 0.009190 0.001434 0.050793 -0.093920 33O 1f-1 -0.016669 -0.014949 0.016390 0.010891 -0.121942 -0.352399 33O 1f+2 0.059155 0.020740 0.002379 -0.006735 -0.024402 0.038578 33O 1f-2 0.043318 0.004551 0.012549 -0.002602 -0.083372 0.027137 33O 1f+3 0.020100 0.024188 0.011700 0.019932 0.165914 -0.152370 33O 1f-3 -0.014901 -0.021830 0.008599 -0.003447 -0.194738 -0.230021 34O 1s 0.000007 -0.000604 0.000076 0.000195 0.000985 -0.000439 34O 2s -0.000399 -0.002373 0.000102 0.000868 0.003156 -0.001430 34O 3s 0.012874 0.030194 0.006231 -0.015703 -0.022947 0.010662 34O 4s -0.041328 -0.077991 -0.038450 0.068143 0.040445 -0.025045 34O 5s -0.194047 -0.159831 -0.055322 -0.052903 -0.012269 0.042060 34O 1pz 0.004448 0.002501 -0.002017 -0.000244 -0.018312 0.004178 34O 1px 0.005799 0.003909 0.001329 -0.003347 -0.023813 0.012791 34O 1py -0.005011 -0.004676 0.006272 0.005815 -0.016239 0.003794 34O 2pz 0.004019 -0.001921 0.009817 -0.000546 0.043073 -0.011408 34O 2px -0.060749 -0.050516 -0.036550 0.038207 0.043219 -0.026179 34O 2py 0.036640 0.029654 -0.010424 -0.021835 0.041879 -0.012268 34O 3pz -0.005546 0.034876 -0.049297 -0.011354 -0.063090 0.025848 34O 3px -0.087655 -0.040710 0.077148 0.088625 -0.040753 0.036447 34O 3py -0.079701 -0.115741 0.031229 -0.014096 0.033083 -0.006417 34O 1dz2 0.019122 0.004839 -0.000441 0.001195 -0.050266 0.016359 34O 1dxz 0.001519 -0.002137 0.000469 -0.004112 0.050658 -0.018120 34O 1dyz -0.002022 -0.001327 0.000446 -0.003465 0.026943 -0.015435 34O 1dx2y2 0.006747 -0.008193 0.008739 0.002765 0.015869 -0.011726 34O 1dxy 0.003096 0.008205 -0.000078 -0.000514 0.054304 -0.022471 34O 2dz2 0.013206 0.009669 0.006022 -0.005863 0.001538 -0.003118 34O 2dxz 0.012684 -0.000182 0.002555 -0.004128 0.004785 -0.000738 34O 2dyz -0.000374 0.004463 -0.001143 0.001339 0.006862 -0.004718 34O 2dx2y2 -0.012427 -0.005970 -0.011178 0.011363 -0.006316 0.000952 34O 2dxy 0.016734 0.020540 0.002709 -0.002257 0.003446 -0.001389 34O 1f0 0.006229 0.003985 0.001370 -0.001737 -0.032382 0.010532 34O 1f+1 -0.072511 -0.036854 -0.011589 0.008248 -0.213430 0.079775 34O 1f-1 0.057825 0.029720 0.005171 0.001878 -0.058293 0.030186 34O 1f+2 -0.002180 -0.014381 0.014801 -0.009393 0.194972 -0.090225 34O 1f-2 0.064787 0.031880 0.015499 -0.005935 0.152606 -0.087869 34O 1f+3 0.042278 0.027759 0.001619 -0.005489 0.063252 -0.021928 34O 1f-3 -0.038947 -0.026120 0.000777 0.002397 -0.118695 0.039429 35O 1s 0.000739 -0.000018 0.000075 -0.000175 -0.000729 -0.003195 35O 2s 0.002548 -0.000592 0.000383 -0.000849 -0.002409 -0.010270 35O 3s -0.030700 0.023580 -0.010288 0.017072 0.021052 0.074957 35O 4s 0.113413 -0.119882 0.048316 -0.085332 -0.053544 -0.144171 35O 5s -0.257034 -0.042798 -0.070577 0.073979 0.011820 0.080371 35O 1pz 0.002542 0.003409 -0.002831 0.002043 0.012220 -0.008512 35O 1px 0.005707 0.012666 -0.005911 -0.001755 0.023018 0.060860 35O 1py 0.001052 0.006470 -0.003386 -0.001220 -0.015745 0.023281 35O 2pz 0.001680 -0.019047 0.013886 -0.010421 -0.028204 0.033072 35O 2px -0.005308 -0.112749 0.042837 -0.019226 -0.056159 -0.100971 35O 2py -0.017702 -0.063328 0.020396 -0.008765 0.036827 -0.031260 35O 3pz 0.062032 0.016104 0.023889 -0.049144 0.054358 0.167065 35O 3px 0.106049 0.194849 -0.140009 -0.116693 0.029062 0.071744 35O 3py 0.148519 0.124038 -0.004418 -0.060993 -0.005111 0.139871 35O 1dz2 0.012722 0.008668 -0.005454 0.000428 0.048409 0.061084 35O 1dxz -0.001864 -0.004874 -0.000163 -0.001741 -0.020225 0.005523 35O 1dyz -0.013378 0.005470 -0.009139 -0.001372 -0.015828 0.076810 35O 1dx2y2 0.005370 -0.002943 0.009708 0.003487 -0.034225 -0.041447 35O 1dxy 0.001258 -0.004658 0.007534 0.008483 0.054811 -0.007897 35O 2dz2 0.001061 0.017055 -0.008415 0.005238 0.004355 -0.006733 35O 2dxz 0.008795 -0.009386 0.005412 -0.004417 -0.003335 -0.001248 35O 2dyz 0.000858 -0.001844 -0.002487 -0.001632 0.001052 0.016097 35O 2dx2y2 0.011369 -0.008856 0.006357 -0.006091 0.001259 0.023392 35O 2dxy -0.007108 -0.027181 0.007792 -0.006747 0.005767 0.023893 35O 1f0 -0.048718 -0.021326 -0.006355 -0.001228 0.045083 0.078816 35O 1f+1 -0.080487 -0.017006 -0.020021 0.009931 0.188622 0.095900 35O 1f-1 -0.024474 -0.012959 -0.013906 -0.004885 0.069691 0.186644 35O 1f+2 -0.062228 -0.047855 0.008755 -0.001375 -0.055354 -0.300712 35O 1f-2 0.002070 0.012756 -0.009650 -0.003228 -0.114176 0.171708 35O 1f+3 0.023089 0.012007 0.000011 0.000033 0.064391 -0.082372 35O 1f-3 0.051024 0.021920 0.005168 -0.011356 -0.201389 -0.090906 624 625 626 627 628 629 5.53008 5.53270 5.53459 5.54203 5.59752 5.59840 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000334 -0.000207 -0.000357 0.000035 0.000438 -0.000731 0Cu 2s 0.000412 -0.000418 -0.000609 0.000075 0.000811 -0.001385 0Cu 3s 0.005286 -0.003556 -0.005940 0.000612 0.007403 -0.012401 0Cu 4s -0.008657 0.007005 0.011484 -0.001215 -0.014348 0.024590 0Cu 5s 0.005469 -0.027630 -0.027590 0.001960 0.046637 -0.078512 0Cu 6s -0.000757 -0.061577 0.028840 0.007316 0.046847 -0.026080 0Cu 1pz 0.005380 0.001057 0.001340 0.002632 0.004483 0.005904 0Cu 1px 0.004228 -0.000010 0.000666 0.001229 0.000058 0.002648 0Cu 1py -0.012638 0.002344 -0.001372 -0.001227 0.006478 -0.004313 0Cu 2pz -0.021043 -0.004376 -0.005623 -0.010394 -0.017993 -0.023763 0Cu 2px -0.016645 -0.000036 -0.002760 -0.004927 -0.000151 -0.010616 0Cu 2py 0.049904 -0.009604 0.005613 0.004933 -0.026098 0.017298 0Cu 3pz 0.031597 0.008502 0.011320 0.016497 0.032093 0.042623 0Cu 3px 0.025929 0.000927 0.005212 0.008540 -0.000558 0.018716 0Cu 3py -0.079377 0.017751 -0.010527 -0.008595 0.046970 -0.030623 0Cu 1dz2 0.002220 0.001174 0.001586 -0.017983 -0.002232 -0.004301 0Cu 1dxz 0.000811 -0.003313 -0.001591 -0.008318 0.002953 0.004506 0Cu 1dyz -0.002862 0.000814 -0.001473 0.008250 -0.001834 0.001266 0Cu 1dx2y2 0.000357 0.000387 -0.002060 -0.012895 -0.000308 0.002269 0Cu 1dxy -0.002534 -0.003916 0.003530 -0.002154 0.005588 -0.003121 0Cu 2dz2 -0.005599 -0.003134 -0.003894 0.043567 0.006690 0.012282 0Cu 2dxz -0.001178 0.008802 0.004869 0.020270 -0.009873 -0.011702 0Cu 2dyz 0.007122 -0.003223 0.004153 -0.018377 0.006548 -0.005386 0Cu 2dx2y2 -0.000285 -0.002145 0.004846 0.031820 0.002317 -0.009128 0Cu 2dxy 0.004308 0.009250 -0.008595 0.005690 -0.015116 0.007870 0Cu 3dz2 0.008818 0.011729 0.010306 -0.064240 -0.014542 -0.023982 0Cu 3dxz -0.001739 -0.024250 -0.019397 -0.030013 0.022086 0.016526 0Cu 3dyz -0.013042 0.014588 -0.012432 0.022484 -0.019269 0.017561 0Cu 3dx2y2 -0.001148 0.008847 -0.011190 -0.050423 -0.008242 0.027913 0Cu 3dxy -0.003113 -0.019484 0.020104 -0.010239 0.023959 -0.008061 0Cu 4pz 0.048586 0.009476 0.020697 0.015701 -0.021771 -0.023970 0Cu 4px 0.032906 -0.004103 0.009686 -0.000220 0.004587 -0.004034 0Cu 4py -0.061611 0.016970 -0.004677 0.002291 -0.026479 0.015645 0Cu 4dz2 -0.001933 -0.059719 -0.111676 0.043202 0.033664 0.064830 0Cu 4dxz -0.000581 0.112869 0.077954 0.048790 -0.093212 -0.116677 0Cu 4dyz 0.050781 -0.091866 -0.048607 -0.095696 0.024121 -0.019264 0Cu 4dx2y2 0.007195 -0.049143 0.090273 0.050586 0.032042 -0.039213 0Cu 4dxy -0.006252 0.070305 -0.087227 -0.014204 -0.113784 0.076562 0Cu 1f0 0.115754 -0.001582 -0.007820 0.013129 -0.049389 0.083034 0Cu 1f+1 -0.002436 0.005882 0.002702 -0.005708 -0.026720 -0.015658 0Cu 1f-1 0.063877 0.008495 0.002473 -0.014538 -0.148767 -0.033120 0Cu 1f+2 0.116193 -0.016831 -0.013418 0.040974 0.046217 0.123131 0Cu 1f-2 0.132049 0.003799 -0.006921 0.009724 -0.082944 0.065092 0Cu 1f+3 -0.102592 0.000754 0.010978 -0.031421 0.012421 -0.087963 0Cu 1f-3 0.048319 0.001241 -0.009957 0.002489 -0.017353 0.021842 1Cu 1s 0.000346 0.000114 0.000340 0.000041 -0.000353 0.000714 1Cu 2s 0.000464 0.000297 0.000571 0.000091 -0.000675 0.001353 1Cu 3s 0.005542 0.002079 0.005638 0.000717 -0.006001 0.012111 1Cu 4s -0.009309 -0.004504 -0.010848 -0.001488 0.011744 -0.024004 1Cu 5s 0.010579 0.024064 0.025052 0.002947 -0.039007 0.075982 1Cu 6s 0.018923 0.059984 -0.028708 0.005762 -0.049147 0.027044 1Cu 1pz -0.004754 0.001495 0.000442 -0.002402 0.005368 0.006968 1Cu 1px -0.003873 0.000725 0.000345 -0.001138 0.000162 0.003161 1Cu 1py 0.012070 -0.000928 -0.001110 0.001081 0.007675 -0.005203 1Cu 2pz 0.018216 -0.006149 -0.002277 0.009311 -0.020972 -0.027206 1Cu 2px 0.014985 -0.002876 -0.001584 0.004500 -0.000580 -0.012290 1Cu 2py -0.047054 0.003035 0.004681 -0.004284 -0.030047 0.020322 1Cu 3pz -0.025094 0.011568 0.007407 -0.013772 0.033604 0.043228 1Cu 3px -0.021757 0.004981 0.004005 -0.007487 0.000320 0.019146 1Cu 3py 0.071646 -0.000571 -0.009757 0.007120 0.048377 -0.032365 1Cu 1dz2 0.002444 -0.001743 -0.000796 -0.019629 0.002053 0.003987 1Cu 1dxz 0.001208 0.003240 0.002006 -0.009205 -0.002432 -0.003672 1Cu 1dyz -0.003430 -0.000291 0.000771 0.009269 0.001785 -0.000719 1Cu 1dx2y2 -0.000023 -0.000391 0.002740 -0.014180 0.000110 -0.001541 1Cu 1dxy -0.000413 0.004182 -0.003654 -0.002399 -0.004545 0.002791 1Cu 2dz2 -0.006193 0.004470 0.001881 0.047427 -0.006211 -0.011281 1Cu 2dxz -0.002203 -0.008627 -0.005625 0.022432 0.008408 0.009410 1Cu 2dyz 0.008947 0.001847 -0.002441 -0.020873 -0.006402 0.004052 1Cu 2dx2y2 0.001090 0.001976 -0.006443 0.034975 -0.001705 0.007171 1Cu 2dxy -0.000950 -0.009259 0.008731 0.006206 0.012324 -0.006757 1Cu 3dz2 0.008432 -0.013504 -0.007125 -0.069743 0.013485 0.021153 1Cu 3dxz 0.001714 0.024069 0.019397 -0.032849 -0.018193 -0.011219 1Cu 3dyz -0.018679 -0.011836 0.009049 0.026796 0.019225 -0.014401 1Cu 3dx2y2 -0.004920 -0.008039 0.013355 -0.055195 0.006536 -0.023453 1Cu 3dxy 0.006127 0.017534 -0.019831 -0.011044 -0.017584 0.004754 1Cu 4pz -0.057963 0.009073 0.001383 -0.021797 0.013767 0.025942 1Cu 4px -0.042158 0.005068 0.001313 -0.001881 0.003517 0.018595 1Cu 4py 0.087639 -0.016568 0.003974 0.000498 0.023733 -0.017059 1Cu 4dz2 0.000210 0.061051 0.109606 0.040867 -0.037400 -0.069667 1Cu 4dxz -0.017519 -0.109514 -0.078710 0.049446 0.094808 0.118629 1Cu 4dyz 0.066920 0.084425 0.060000 -0.100800 -0.030701 0.009989 1Cu 4dx2y2 0.028759 0.046080 -0.090915 0.046387 -0.034370 0.040435 1Cu 4dxy -0.034090 -0.061687 0.089663 -0.015831 0.110945 -0.080722 1Cu 1f0 -0.073402 0.019254 -0.009334 -0.005808 -0.043671 0.059193 1Cu 1f+1 0.008756 0.007389 0.006737 0.006809 -0.031576 -0.026878 1Cu 1f-1 -0.040759 0.027510 0.008008 0.009564 -0.121576 -0.026451 1Cu 1f+2 -0.080576 -0.001468 -0.021791 -0.029702 0.046867 0.103810 1Cu 1f-2 -0.094614 0.029929 -0.010375 -0.007957 -0.069875 0.061540 1Cu 1f+3 0.077006 -0.017638 0.016188 0.024745 0.015761 -0.080776 1Cu 1f-3 -0.042410 0.014581 -0.011048 -0.001516 -0.029791 0.025129 2C 1s -0.000148 -0.000271 -0.000494 0.000313 -0.010186 -0.003639 2C 2s -0.000461 -0.000373 -0.001278 0.000991 -0.015474 -0.005581 2C 3s 0.008273 -0.033119 0.001767 -0.021130 -0.186543 -0.066775 2C 4s -0.027569 0.205711 0.041934 0.078505 1.462546 0.522585 2C 5s -0.028851 0.148308 0.051504 0.025829 -0.801811 -0.324774 2C 1pz 0.003942 -0.003168 0.003619 -0.006344 0.035777 0.011705 2C 1px -0.003888 0.001525 0.002627 0.002006 0.003000 0.001541 2C 1py -0.000659 -0.000640 0.000375 0.000712 0.026270 0.011586 2C 2pz -0.039247 0.124670 0.021513 0.059909 0.849603 0.304336 2C 2px 0.030342 0.014492 -0.005407 -0.015013 0.229878 0.075472 2C 2py 0.011629 0.068238 0.026957 -0.018144 0.417690 0.136040 2C 3pz -0.001659 0.039766 0.017350 -0.004750 -0.155243 -0.057224 2C 3px 0.004734 0.001400 -0.001436 -0.014001 -0.038799 -0.012228 2C 3py -0.025751 0.038366 -0.015428 0.062758 -0.083183 -0.041631 2C 1dz2 -0.015870 0.019844 -0.041128 0.032842 0.078876 0.029923 2C 1dxz -0.002313 0.007456 -0.027884 0.012589 0.037638 0.012712 2C 1dyz 0.008471 -0.000847 0.038084 -0.022184 0.122197 0.042371 2C 1dx2y2 -0.007685 0.005946 -0.027437 0.021533 -0.036757 -0.012825 2C 1dxy 0.003342 -0.000978 0.002673 -0.003398 0.026669 0.007985 2C 2dz2 -0.037872 0.052126 -0.061536 0.062665 0.130577 0.061310 2C 2dxz 0.012101 0.017620 -0.067151 0.016985 0.030869 0.010694 2C 2dyz 0.005580 0.017644 0.066640 -0.025424 0.304609 0.099267 2C 2dx2y2 -0.002980 -0.006743 -0.016550 0.004695 -0.034666 -0.003623 2C 2dxy 0.023884 -0.013004 0.014716 -0.026156 0.097278 0.028157 2C 1f0 -0.031757 0.029721 -0.065599 0.055762 0.024998 0.019772 2C 1f+1 0.005822 0.003435 -0.026993 0.006169 0.060488 0.020754 2C 1f-1 -0.008138 0.011678 -0.006742 0.012795 0.095832 0.035711 2C 1f+2 -0.012464 0.013227 -0.066331 0.037214 -0.075039 -0.020423 2C 1f-2 0.010113 0.002875 -0.024191 0.002315 0.051657 0.016737 2C 1f+3 0.003013 -0.003415 0.001552 -0.007292 -0.006456 -0.002662 2C 1f-3 0.003476 -0.004685 0.039053 -0.015512 0.048699 0.013606 3C 1s -0.001421 0.000109 -0.000431 -0.000396 0.003675 -0.010154 3C 2s -0.001719 0.000585 -0.000616 -0.000952 0.005618 -0.015472 3C 3s -0.040805 -0.004363 -0.036188 0.009455 0.068800 -0.185632 3C 4s 0.243672 -0.007686 0.228365 -0.015369 -0.536256 1.458940 3C 5s -0.024573 -0.136481 0.154507 -0.046512 0.308868 -0.812707 3C 1pz -0.009240 0.002684 -0.001210 -0.002694 -0.009840 0.023432 3C 1px 0.031541 -0.002618 0.000452 0.006074 -0.006379 0.015389 3C 1py 0.004353 0.001588 0.002294 -0.003045 0.011024 -0.034082 3C 2pz 0.130042 -0.028229 0.073066 0.047062 -0.127756 0.366522 3C 2px -0.230905 0.016419 0.029224 -0.041551 -0.087224 0.255520 3C 2py -0.126160 -0.005584 -0.132876 0.012260 0.316335 -0.866658 3C 3pz -0.001788 0.002287 0.035019 -0.062222 0.035885 -0.074095 3C 3px -0.000011 0.001660 0.026461 -0.020896 0.021091 -0.055728 3C 3py -0.010838 0.038108 -0.038189 -0.006160 -0.053316 0.159059 3C 1dz2 0.015697 -0.040766 -0.013456 0.030799 0.007664 -0.020969 3C 1dxz -0.016588 -0.015266 -0.002801 0.011058 -0.013616 0.040874 3C 1dyz -0.027547 0.034633 -0.000111 -0.025211 0.038848 -0.109440 3C 1dx2y2 -0.027923 -0.037685 -0.017512 0.017795 0.029457 -0.075404 3C 1dxy 0.028536 -0.001456 -0.003553 0.004903 0.023368 -0.069549 3C 2dz2 0.066272 -0.051827 -0.017294 0.037155 0.032423 -0.066358 3C 2dxz -0.086653 -0.001238 0.010405 -0.011959 -0.015523 0.063395 3C 2dyz -0.105671 0.066709 -0.015767 -0.050578 0.097214 -0.291309 3C 2dx2y2 -0.121653 -0.063304 -0.051429 0.023939 0.045805 -0.089222 3C 2dxy 0.169752 -0.017727 -0.014327 0.033588 0.050055 -0.147884 3C 1f0 -0.025478 -0.012776 -0.007516 0.003228 0.015150 -0.034366 3C 1f+1 0.044791 -0.043094 -0.006709 0.027798 -0.012066 0.045720 3C 1f-1 -0.046144 0.083236 0.022201 -0.057674 -0.004151 -0.010763 3C 1f+2 -0.088111 -0.005389 -0.013231 -0.005031 0.029844 -0.075096 3C 1f-2 0.065953 0.031792 0.009373 -0.010252 0.021117 -0.076626 3C 1f+3 -0.069353 0.023408 0.008862 -0.025048 -0.028747 0.081763 3C 1f-3 -0.099085 -0.024448 -0.015440 0.002106 0.024273 -0.049933 4C 1s -0.000131 -0.001709 -0.000503 0.000028 -0.004592 -0.001698 4C 2s -0.000176 -0.003176 -0.001147 0.000071 -0.014288 -0.005273 4C 3s -0.003915 0.044038 0.024847 -0.010225 0.593973 0.221977 4C 4s 0.039201 -0.019526 -0.031772 0.039865 -2.549925 -0.966571 4C 5s -0.053038 -0.041913 -0.030035 0.076528 0.364072 0.142275 4C 1pz -0.001219 0.002489 0.003757 -0.001614 -0.036131 -0.006908 4C 1px 0.013188 -0.007966 -0.003492 -0.010805 -0.001130 0.002091 4C 1py -0.000456 0.001535 -0.006064 0.003290 -0.019074 -0.015250 4C 2pz 0.026850 0.078076 0.121235 -0.037175 0.682457 0.206618 4C 2px -0.032208 0.071933 0.066658 0.003447 0.152054 0.035698 4C 2py -0.057431 0.140686 -0.142484 0.157922 0.418689 0.174808 4C 3pz -0.077021 0.137772 -0.025944 0.138972 -0.388751 -0.187558 4C 3px -0.056107 0.067462 0.042057 0.074340 -0.083149 -0.033742 4C 3py -0.018802 0.095438 0.022290 0.012329 -0.277659 -0.081168 4C 1dz2 0.026136 -0.018248 0.073721 -0.064313 -0.032292 -0.011031 4C 1dxz 0.010282 -0.006369 0.034662 -0.028623 -0.028163 -0.008220 4C 1dyz -0.011595 0.016932 -0.034701 0.033644 -0.019898 -0.007032 4C 1dx2y2 0.016614 -0.017835 0.049603 -0.046696 0.037022 0.013508 4C 1dxy 0.002864 -0.001157 0.003750 -0.002966 0.009094 0.003756 4C 2dz2 -0.030142 -0.046680 0.002647 0.018959 -0.163263 -0.049930 4C 2dxz 0.037693 -0.042136 -0.017762 -0.046531 0.043119 0.004090 4C 2dyz 0.006933 -0.054127 -0.019077 -0.017126 -0.305409 -0.106237 4C 2dx2y2 -0.008915 0.047121 -0.000984 0.032767 -0.047836 -0.029587 4C 2dxy 0.032411 0.002352 -0.018812 -0.013099 -0.099247 -0.052608 4C 1f0 0.059770 -0.057283 0.196767 -0.139527 0.102340 0.020956 4C 1f+1 0.013270 -0.019268 0.103240 -0.055061 0.154941 0.050302 4C 1f-1 0.017243 0.011080 0.021596 -0.023111 0.322762 0.112247 4C 1f+2 0.053990 -0.061902 0.147780 -0.113964 -0.216326 -0.089861 4C 1f-2 -0.014082 0.008191 0.052702 -0.013738 0.090296 0.038369 4C 1f+3 0.000720 0.005392 -0.018503 0.014762 0.027950 0.006894 4C 1f-3 0.000756 0.010227 -0.074804 0.020398 0.106444 0.044786 5C 1s 0.000153 0.000880 -0.001610 -0.000283 0.001549 -0.004470 5C 2s -0.000194 0.001586 -0.003048 -0.000637 0.004996 -0.014060 5C 3s 0.054016 -0.007833 0.046704 0.023598 -0.219361 0.595534 5C 4s -0.251668 -0.056938 -0.032431 -0.087424 0.954873 -2.565400 5C 5s 0.071194 0.059542 -0.037803 -0.071927 -0.135351 0.352692 5C 1pz 0.019473 0.002287 0.002177 -0.001884 0.014495 -0.017524 5C 1px -0.081096 0.004700 0.000076 -0.013089 0.008943 -0.013086 5C 1py -0.011014 0.005447 0.000612 -0.005048 -0.005879 0.033836 5C 2pz -0.013840 0.169549 0.139350 -0.138068 -0.162588 0.357966 5C 2px 0.196910 -0.047207 0.008769 0.027154 -0.087977 0.231405 5C 2py -0.045974 0.105880 -0.115764 -0.055387 0.217422 -0.688836 5C 3pz -0.009346 -0.043183 0.089561 -0.012549 0.068445 -0.268236 5C 3px 0.229803 -0.064180 0.042403 0.007021 0.040213 -0.132807 5C 3py -0.011376 0.050368 -0.157607 0.156137 -0.180340 0.414407 5C 1dz2 -0.004049 0.071272 0.019908 -0.061112 0.006511 -0.015146 5C 1dxz -0.005548 0.032299 0.012521 -0.029472 0.009237 -0.025394 5C 1dyz 0.009868 -0.033812 -0.014187 0.031585 -0.005296 0.012620 5C 1dx2y2 -0.000171 0.051181 0.010072 -0.042766 -0.014691 0.044783 5C 1dxy -0.000251 0.013212 -0.000137 -0.009725 -0.009903 0.024870 5C 2dz2 0.134888 -0.000670 0.006293 0.044287 -0.062331 0.137960 5C 2dxz -0.163081 0.005865 -0.058119 -0.005644 0.006501 -0.012616 5C 2dyz -0.124862 -0.002001 0.026290 -0.020181 -0.106808 0.307403 5C 2dx2y2 -0.188787 -0.001084 0.048675 -0.042326 -0.014019 0.048273 5C 2dxy 0.340265 -0.013118 0.075811 0.045973 -0.056799 0.133133 5C 1f0 0.069116 0.017662 -0.006972 0.002336 0.045083 -0.140274 5C 1f+1 -0.101986 0.100140 0.022110 -0.063814 -0.032275 0.064386 5C 1f-1 0.095666 -0.229665 -0.063024 0.163586 0.018401 -0.017997 5C 1f+2 0.022674 0.009095 -0.012082 -0.010840 0.075643 -0.207462 5C 1f-2 -0.212129 -0.072376 -0.043632 0.017328 0.093986 -0.231377 5C 1f+3 0.023445 -0.040365 0.001627 0.033861 -0.087119 0.245811 5C 1f-3 0.076558 0.094640 0.028952 -0.049281 0.042977 -0.156847 6C 1s -0.000418 -0.000848 0.001610 -0.000266 -0.001526 0.004498 6C 2s -0.000427 -0.001537 0.003054 -0.000432 -0.004907 0.014088 6C 3s -0.017890 0.005476 -0.046940 0.005521 0.216779 -0.594726 6C 4s 0.118021 0.065123 0.034092 -0.008908 -0.944792 2.558763 6C 5s 0.017019 -0.063122 0.049311 -0.079196 0.122969 -0.362090 6C 1pz -0.022253 0.007476 0.000371 0.001274 0.013256 -0.015111 6C 1px 0.076808 -0.013222 0.005413 0.012346 0.012011 -0.021364 6C 1py 0.018643 0.001832 0.001350 0.006508 -0.004721 0.032155 6C 2pz 0.092720 0.158069 0.130280 0.151217 -0.158087 0.364316 6C 2px -0.169704 -0.012013 0.005169 -0.016398 -0.083657 0.215087 6C 2py -0.015331 0.107748 -0.115212 0.032171 0.209495 -0.695661 6C 3pz -0.010199 -0.049951 0.087227 0.013196 0.072537 -0.264193 6C 3px -0.240452 -0.012708 0.024679 -0.001084 0.032445 -0.104644 6C 3py 0.038141 0.051203 -0.141986 -0.158365 -0.184521 0.401857 6C 1dz2 -0.020914 -0.071231 -0.016982 -0.063207 -0.006216 0.016047 6C 1dxz -0.009428 -0.028768 -0.010633 -0.026687 -0.009621 0.025282 6C 1dyz 0.009518 0.032472 0.012687 0.030413 0.005556 -0.013168 6C 1dx2y2 -0.015662 -0.050054 -0.007578 -0.043805 0.014326 -0.044565 6C 1dxy -0.007375 -0.010655 0.001039 -0.008825 0.008872 -0.024513 6C 2dz2 0.106901 -0.027153 0.001972 0.037679 0.069376 -0.160692 6C 2dxz -0.164561 0.032901 0.041682 -0.003756 -0.015468 0.048314 6C 2dyz -0.166507 0.038186 -0.038919 -0.031062 0.093861 -0.275716 6C 2dx2y2 -0.183365 0.047902 -0.064165 -0.045595 -0.002615 -0.008242 6C 2dxy 0.319188 -0.064763 -0.047364 0.041542 0.078841 -0.197415 6C 1f0 -0.074933 0.034166 -0.012616 -0.006768 0.040697 -0.130693 6C 1f+1 0.130920 0.075813 0.026809 0.067951 -0.027399 0.050572 6C 1f-1 -0.143080 -0.205179 -0.060941 -0.165063 0.013037 -0.005275 6C 1f+2 -0.042490 0.017748 -0.015476 0.005634 0.071594 -0.201237 6C 1f-2 0.163581 -0.116621 -0.026876 -0.025437 0.102705 -0.255971 6C 1f+3 -0.002255 -0.039907 0.001947 -0.028833 -0.085561 0.248391 6C 1f-3 -0.074691 0.113718 0.018320 0.044666 0.037305 -0.142657 7C 1s 0.000287 0.001670 0.000493 0.000034 0.004693 0.001667 7C 2s 0.000466 0.003086 0.001121 0.000183 0.014543 0.005197 7C 3s -0.001447 -0.042204 -0.024499 -0.021099 -0.599268 -0.219954 7C 4s -0.010418 0.011200 0.030794 0.087540 2.570356 0.960003 7C 5s -0.033044 0.045482 0.019852 0.072157 -0.361540 -0.130363 7C 1pz 0.003303 -0.000022 0.002137 0.000874 -0.033872 -0.005730 7C 1px -0.013685 0.001121 0.000455 0.010919 -0.009254 -0.000799 7C 1py 0.001697 0.002807 -0.005137 -0.004047 -0.020809 -0.015573 7C 2pz -0.037548 0.084652 0.123163 0.053640 0.694084 0.202126 7C 2px 0.039454 0.052837 0.061620 -0.002734 0.140898 0.029771 7C 2py 0.085990 0.125584 -0.134968 -0.155904 0.421420 0.170361 7C 3pz 0.113994 0.131463 -0.002906 -0.137407 -0.412263 -0.204352 7C 3px 0.067427 0.041233 0.035261 -0.077885 -0.062167 -0.027928 7C 3py 0.040469 0.089854 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1px 0.001198 -0.006415 0.009011 0.000088 0.079189 0.030104 33O 1py 0.010782 0.005656 -0.022777 -0.012492 0.016916 0.006710 33O 2pz 0.022551 0.001886 -0.038434 -0.038156 -0.108135 -0.049049 33O 2px -0.000119 0.026000 -0.016032 0.007322 -0.013940 -0.009413 33O 2py -0.023610 -0.010239 0.055736 0.031179 -0.073127 -0.025116 33O 3pz -0.018193 0.030767 0.006746 0.004905 -0.109920 -0.045415 33O 3px -0.009693 -0.079807 -0.020399 0.017923 0.291581 0.131339 33O 3py -0.019978 -0.005463 -0.012757 0.023918 0.059511 0.001537 33O 1dz2 0.002339 0.006286 -0.020078 -0.027016 -0.001876 -0.001019 33O 1dxz -0.028140 -0.020211 0.050079 0.037842 -0.053077 -0.021895 33O 1dyz -0.028812 -0.006672 0.035418 0.049317 0.059982 0.020348 33O 1dx2y2 -0.021861 -0.011600 0.070744 0.041042 0.077399 0.024036 33O 1dxy 0.031709 0.022269 -0.088639 -0.071111 0.046293 0.019348 33O 2dz2 -0.002223 0.001988 0.002994 -0.001345 -0.014288 -0.006820 33O 2dxz 0.000876 0.000304 0.003514 0.003434 0.077372 0.030124 33O 2dyz -0.001893 0.002443 0.002957 0.005254 -0.007385 -0.002675 33O 2dx2y2 -0.006153 -0.002530 0.003307 0.002192 -0.039030 -0.016021 33O 2dxy 0.000898 0.001744 -0.005801 -0.004332 0.017372 0.005237 33O 1f0 -0.079648 -0.050722 0.186585 0.154379 0.060294 0.014719 33O 1f+1 -0.064754 -0.024286 0.120238 0.119586 0.048203 0.013779 33O 1f-1 -0.027768 0.054719 -0.051422 0.008940 0.271513 0.086979 33O 1f+2 0.018695 0.018194 -0.036378 -0.018315 0.016643 0.011202 33O 1f-2 0.057034 0.037869 -0.129662 -0.110851 -0.116346 -0.038497 33O 1f+3 -0.131420 -0.051466 0.309275 0.236610 0.131992 0.028875 33O 1f-3 0.059624 0.072198 -0.217773 -0.154835 0.247319 0.087103 34O 1s 0.002774 -0.000509 0.000632 0.000554 -0.002621 0.007850 34O 2s 0.009035 -0.001710 0.001701 0.001818 -0.007869 0.023742 34O 3s -0.067756 0.018658 -0.009196 -0.014402 0.050857 -0.160290 34O 4s 0.145919 -0.053679 -0.007776 0.036015 -0.016521 0.088909 34O 5s -0.143692 -0.052662 0.137305 0.005973 0.263512 -0.725903 34O 1pz 0.018079 0.021578 0.005169 0.011518 -0.004423 0.019553 34O 1px -0.059340 0.012133 -0.000320 -0.009174 0.021512 -0.064505 34O 1py 0.007339 0.015329 0.003385 0.009071 0.005896 -0.012892 34O 2pz -0.045739 -0.053591 -0.007311 -0.030830 0.007379 -0.047587 34O 2px 0.103538 -0.049674 -0.011066 0.016942 0.042880 -0.100223 34O 2py -0.000511 -0.029665 -0.011462 -0.021918 -0.043396 0.100553 34O 3pz -0.054948 0.038733 -0.027947 -0.029112 -0.035733 0.137239 34O 3px -0.130346 -0.045306 0.076833 0.008043 0.106413 -0.270425 34O 3py 0.155364 -0.028144 0.019921 0.014569 0.060842 -0.108440 34O 1dz2 0.020587 0.067594 0.011339 0.032605 0.019178 -0.066829 34O 1dxz -0.039541 -0.080800 -0.024542 -0.076089 0.012243 -0.027755 34O 1dyz 0.067080 -0.017976 0.002193 0.018598 0.028980 -0.076438 34O 1dx2y2 0.071157 -0.006835 0.013940 0.003733 -0.017007 0.051903 34O 1dxy 0.010538 -0.072088 -0.017873 -0.047232 0.003947 -0.002348 34O 2dz2 0.019977 0.010218 0.002986 0.006898 -0.016381 0.043028 34O 2dxz 0.003202 -0.006098 0.001412 -0.006046 -0.000418 0.002790 34O 2dyz 0.018007 -0.004918 -0.001958 0.002691 0.003864 -0.011515 34O 2dx2y2 -0.016842 -0.005532 -0.002729 -0.004003 0.025489 -0.069324 34O 2dxy 0.010971 0.002069 -0.001785 -0.001462 -0.015866 0.039578 34O 1f0 0.023457 0.050686 0.007903 0.052935 -0.017672 0.054057 34O 1f+1 0.177112 0.329111 0.073627 0.256290 0.037995 -0.146129 34O 1f-1 0.002751 0.072776 0.015119 0.014528 -0.024281 0.066402 34O 1f+2 0.157581 -0.207021 -0.060989 -0.095804 0.061120 -0.149456 34O 1f-2 0.316800 -0.135029 -0.025049 0.004567 0.167867 -0.430639 34O 1f+3 -0.116576 -0.109724 -0.042727 -0.097504 -0.025884 0.087528 34O 1f-3 0.140108 0.194602 0.054053 0.176824 0.015683 -0.060667 35O 1s -0.000273 0.000745 0.000155 0.000291 0.008276 0.002816 35O 2s -0.000856 0.002227 0.000427 0.000837 0.025207 0.008531 35O 3s 0.003596 -0.018905 -0.001324 -0.000560 -0.175667 -0.057788 35O 4s -0.002252 0.032013 -0.004940 -0.020617 0.130277 0.032954 35O 5s 0.085210 0.178833 -0.016484 -0.076669 -0.686436 -0.293628 35O 1pz -0.006679 -0.004300 0.013748 0.009242 0.021938 0.008929 35O 1px 0.003972 -0.005106 0.011011 -0.001085 -0.072611 -0.022634 35O 1py 0.012734 0.003669 -0.022886 -0.014627 -0.014732 -0.007076 35O 2pz 0.021680 0.019539 -0.036300 -0.031670 -0.095596 -0.040846 35O 2px 0.005956 0.020772 -0.038852 -0.023887 -0.044699 -0.031915 35O 2py -0.024323 -0.000407 0.051255 0.025308 -0.076280 -0.023139 35O 3pz -0.007136 -0.040642 0.013777 -0.023390 0.116033 0.074516 35O 3px 0.043200 0.142884 0.064591 -0.058315 -0.307449 -0.120376 35O 3py 0.046443 0.028136 0.019490 -0.019477 -0.031992 -0.026919 35O 1dz2 -0.008918 -0.020681 0.042781 0.011430 -0.005795 -0.002430 35O 1dxz 0.014719 0.008851 -0.039036 -0.040124 -0.040477 -0.013087 35O 1dyz 0.031065 0.007868 -0.054825 -0.039748 0.059921 0.024463 35O 1dx2y2 0.012820 0.021474 -0.043020 -0.045211 0.068939 0.025049 35O 1dxy -0.035288 -0.016025 0.090836 0.073645 0.062291 0.018206 35O 2dz2 -0.002462 -0.003559 0.006502 0.007808 0.045298 0.016986 35O 2dxz 0.001914 0.004224 -0.004389 -0.006392 -0.024465 -0.009545 35O 2dyz 0.003973 0.003582 -0.004821 -0.005053 -0.003626 -0.001583 35O 2dx2y2 0.006035 0.003305 -0.004583 -0.012513 -0.043843 -0.016064 35O 2dxy 0.004833 0.002874 0.004986 -0.001008 -0.054857 -0.021218 35O 1f0 -0.003009 -0.012049 0.051040 0.059914 0.049177 0.015326 35O 1f+1 -0.094196 -0.076146 0.253532 0.187222 0.153103 0.044424 35O 1f-1 0.008093 -0.002218 0.043353 0.005719 0.080175 0.028503 35O 1f+2 -0.053694 -0.011795 0.037266 0.066322 -0.313771 -0.127759 35O 1f-2 0.125594 0.056987 -0.242491 -0.187392 0.235611 0.098485 35O 1f+3 -0.063720 -0.035789 0.126067 0.120758 -0.102557 -0.038505 35O 1f-3 0.102137 0.057481 -0.283427 -0.209526 -0.143956 -0.042654 630 631 632 633 634 635 5.62167 5.63377 5.63574 5.64374 5.67273 5.67306 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.008454 0.002733 -0.012861 0.002661 0.000050 -0.000215 0Cu 2s -0.014689 0.004945 -0.023142 0.004770 -0.000019 -0.000346 0Cu 3s -0.141227 0.045943 -0.216045 0.044668 0.000655 -0.003541 0Cu 4s 0.267089 -0.089960 0.420668 -0.086859 -0.000758 0.006703 0Cu 5s -0.592786 0.283931 -1.253533 0.256722 0.007720 -0.023594 0Cu 6s 0.037247 0.030274 -0.085971 0.003579 -0.039647 0.022437 0Cu 1pz 0.000320 -0.000374 0.000505 0.000299 0.002560 0.003228 0Cu 1px -0.002349 0.000378 -0.002603 0.000803 -0.000436 0.001545 0Cu 1py -0.000230 0.000169 -0.000195 -0.000047 0.003284 -0.001977 0Cu 2pz -0.001250 0.001585 -0.002202 -0.001230 -0.011896 -0.015088 0Cu 2px 0.009618 -0.001708 0.011259 -0.003441 0.001827 -0.007210 0Cu 2py 0.000997 -0.000692 0.000944 0.000130 -0.015414 0.009368 0Cu 3pz 0.001504 -0.003801 0.006307 0.002414 0.033909 0.043817 0Cu 3px -0.017076 0.005366 -0.029079 0.008559 -0.003799 0.020689 0Cu 3py -0.002051 0.001283 -0.003216 0.000249 0.045086 -0.027998 0Cu 1dz2 -0.001391 0.005794 0.000607 0.001599 -0.004665 -0.004133 0Cu 1dxz -0.001937 -0.001183 -0.002214 -0.000178 0.004974 0.007637 0Cu 1dyz -0.001564 0.017405 0.003266 -0.003555 -0.002209 0.002852 0Cu 1dx2y2 0.001749 0.001403 0.000958 0.000837 0.000165 0.004430 0Cu 1dxy 0.000085 0.005949 0.003793 -0.001879 0.009642 -0.006010 0Cu 2dz2 0.013979 -0.033164 0.011240 0.011878 0.012322 0.010807 0Cu 2dxz 0.016966 0.001366 0.023255 -0.005820 -0.011707 -0.018871 0Cu 2dyz 0.009409 -0.084758 -0.006119 0.054823 0.006750 -0.005207 0Cu 2dx2y2 -0.022202 -0.003370 -0.028762 0.009210 -0.001067 -0.010675 0Cu 2dxy -0.006564 -0.028591 -0.020925 0.025386 -0.023631 0.015518 0Cu 3dz2 -0.084152 0.161281 -0.085062 -0.097374 -0.024104 -0.019458 0Cu 3dxz -0.098813 0.004672 -0.133970 0.041436 0.014744 0.029811 0Cu 3dyz -0.047786 0.377643 0.005572 -0.320602 -0.016142 0.001829 0Cu 3dx2y2 0.140726 0.007785 0.190643 -0.074290 0.006829 0.015765 0Cu 3dxy 0.048385 0.127213 0.100821 -0.147002 0.038138 -0.027983 0Cu 4pz 0.033244 0.018735 -0.050356 0.001393 -0.165148 -0.215197 0Cu 4px -0.079331 -0.047994 0.157596 -0.039918 0.005863 -0.098356 0Cu 4py -0.017530 -0.002621 0.015206 -0.001608 -0.229402 0.146714 0Cu 4dz2 0.012611 0.059561 -0.349178 -0.148849 -0.059583 -0.102275 0Cu 4dxz 0.020437 0.120291 -0.442698 0.130151 0.073621 0.072968 0Cu 4dyz 0.006067 -0.050573 -0.165114 -0.539858 -0.090436 -0.110235 0Cu 4dx2y2 -0.024061 -0.189586 0.659739 -0.221523 -0.039448 0.058663 0Cu 4dxy 0.007625 -0.082376 0.174049 -0.255843 0.034434 -0.090246 0Cu 1f0 0.000919 -0.067347 0.053085 0.037028 -0.083623 0.658184 0Cu 1f+1 -0.007249 0.070941 -0.061994 -0.086360 0.246157 0.486797 0Cu 1f-1 0.008936 -0.076907 -0.005402 0.119299 -0.656242 -0.130459 0Cu 1f+2 -0.003718 -0.028047 -0.091367 0.078026 -0.172830 0.390924 0Cu 1f-2 -0.011402 0.141559 -0.039907 -0.176617 -0.228135 -0.016691 0Cu 1f+3 0.001272 0.020882 -0.087790 0.029430 -0.212301 -0.031666 0Cu 1f-3 -0.000696 -0.066886 -0.076926 0.133393 0.500167 -0.190148 1Cu 1s -0.004382 -0.004307 0.014585 -0.003021 -0.000036 0.000163 1Cu 2s -0.007350 -0.007621 0.025845 -0.005342 0.000020 0.000241 1Cu 3s -0.072811 -0.072157 0.244370 -0.050594 -0.000462 0.002646 1Cu 4s 0.133827 0.138943 -0.471779 0.097609 0.000042 -0.004653 1Cu 5s -0.200497 -0.382834 1.341698 -0.274314 0.025216 -0.001434 1Cu 6s 0.056975 -0.019398 0.071153 -0.000473 0.008797 -0.002644 1Cu 1pz -0.000148 -0.000239 0.000676 0.000330 0.000266 0.000249 1Cu 1px 0.001541 0.000945 -0.003177 0.000962 0.000147 0.000011 1Cu 1py 0.000245 0.000056 -0.000297 -0.000130 0.000401 -0.000235 1Cu 2pz 0.000510 0.001092 -0.002992 -0.001390 -0.000555 -0.000332 1Cu 2px -0.006093 -0.004013 0.013702 -0.004128 -0.000633 0.000308 1Cu 2py -0.000994 -0.000314 0.001418 0.000357 -0.000925 0.000494 1Cu 3pz 0.000453 -0.003124 0.008058 0.002942 -0.003143 -0.004713 1Cu 3px 0.008074 0.009098 -0.033350 0.009909 0.001452 -0.003388 1Cu 3py 0.001530 0.001300 -0.004269 0.000604 -0.003770 0.002701 1Cu 1dz2 -0.000883 0.005112 0.003437 0.003560 -0.000773 -0.002795 1Cu 1dxz -0.001236 -0.001774 0.001049 -0.001503 0.004134 0.003391 1Cu 1dyz -0.000951 0.011669 0.006907 0.015743 -0.000094 0.003806 1Cu 1dx2y2 0.001331 0.001872 0.000274 0.000582 -0.002061 0.003618 1Cu 1dxy -0.000656 0.004923 0.000165 0.006575 0.004943 -0.001941 1Cu 2dz2 0.007240 -0.009340 -0.028694 -0.029648 0.000969 0.005474 1Cu 2dxz 0.009665 0.010402 -0.021803 0.010984 -0.009719 -0.007650 1Cu 2dyz 0.003804 -0.030994 -0.034302 -0.098172 -0.001270 -0.011370 1Cu 2dx2y2 -0.013074 -0.013978 0.026929 -0.015288 0.004983 -0.008585 1Cu 2dxy -0.002338 -0.017142 0.006573 -0.042521 -0.011676 0.003441 1Cu 3dz2 -0.043530 0.006553 0.160979 0.161414 0.000047 -0.005738 1Cu 3dxz -0.056985 -0.051938 0.139667 -0.057286 0.020257 0.016230 1Cu 3dyz -0.016918 0.085655 0.157785 0.483031 0.009022 0.034788 1Cu 3dx2y2 0.081916 0.077562 -0.194467 0.101169 -0.009507 0.018014 1Cu 3dxy 0.027908 0.065272 -0.047980 0.213067 0.025998 -0.002866 1Cu 4pz -0.046423 0.014855 -0.044299 -0.001744 0.044217 0.061546 1Cu 4px 0.122491 -0.022499 0.130853 -0.035079 0.004056 0.028730 1Cu 4py 0.021526 -0.005825 0.011749 -0.008293 0.059679 -0.040660 1Cu 4dz2 0.108127 -0.216093 0.268820 0.059501 0.011921 0.014967 1Cu 4dxz 0.151925 -0.080859 0.427634 -0.111484 -0.006426 -0.007247 1Cu 4dyz 0.036950 -0.387743 -0.010387 0.293515 0.012827 0.006928 1Cu 4dx2y2 -0.220480 0.102486 -0.650974 0.181008 -0.001416 -0.012217 1Cu 4dxy -0.049962 -0.091530 -0.236934 0.158238 -0.010741 0.010879 1Cu 1f0 0.012609 -0.003712 0.055276 0.031824 -0.023505 0.131610 1Cu 1f+1 -0.011497 0.015816 -0.054585 -0.052715 0.024074 0.078053 1Cu 1f-1 -0.004084 0.000396 0.009004 0.081241 -0.160505 -0.026329 1Cu 1f+2 -0.014373 0.020030 -0.059217 0.060006 -0.019902 0.112113 1Cu 1f-2 -0.008407 0.005419 -0.057270 -0.122154 -0.070828 0.013273 1Cu 1f+3 -0.019108 0.015518 -0.067805 0.018545 -0.041063 -0.035390 1Cu 1f-3 -0.010860 0.018694 -0.041599 0.101207 0.072008 -0.015615 2C 1s -0.007021 0.004892 0.002781 0.001873 0.000064 0.000156 2C 2s -0.012815 0.009367 0.005187 0.003608 0.002081 0.001180 2C 3s -0.007836 0.006384 0.000475 0.004579 -0.072525 -0.042961 2C 4s 0.517671 -0.403446 -0.191325 -0.157077 0.223501 0.154870 2C 5s -0.837420 1.210800 0.567146 0.375824 0.087100 0.013132 2C 1pz 0.042538 -0.028341 -0.027834 -0.016799 -0.014892 -0.006761 2C 1px 0.011636 -0.020539 0.028124 0.013106 -0.006077 -0.002207 2C 1py 0.036023 -0.027317 -0.006995 -0.005711 -0.012050 -0.004702 2C 2pz 0.400315 -0.343050 -0.021539 -0.050336 0.061727 0.063049 2C 2px 0.074271 0.053419 -0.323990 -0.166184 0.051501 0.030072 2C 2py 0.081885 -0.075565 -0.085809 -0.057960 0.091932 0.035040 2C 3pz -0.227996 0.281116 0.154207 0.098916 0.054478 0.022247 2C 3px -0.071053 0.089486 -0.006356 -0.013235 -0.003419 -0.022419 2C 3py -0.089961 0.159567 0.067117 0.044077 -0.000484 0.015891 2C 1dz2 0.049779 -0.045036 0.006482 0.007990 0.000018 -0.000137 2C 1dxz 0.012840 0.008348 -0.042372 -0.034973 0.009795 0.002060 2C 1dyz 0.072585 -0.048544 -0.020864 -0.013844 0.003110 0.005338 2C 1dx2y2 -0.022371 0.013406 0.005059 0.004937 -0.001741 -0.000369 2C 1dxy 0.009738 0.007829 -0.032607 -0.030301 0.003695 0.001649 2C 2dz2 0.059235 -0.102724 0.104432 0.058026 0.012765 0.008124 2C 2dxz -0.053716 0.104917 -0.184165 -0.113534 0.027458 -0.001763 2C 2dyz 0.146434 -0.116737 -0.036251 -0.021910 0.037001 0.028517 2C 2dx2y2 0.009714 0.001323 -0.015369 0.000655 -0.010428 -0.004983 2C 2dxy 0.031966 0.042106 -0.163118 -0.117588 0.010991 0.008641 2C 1f0 0.027963 -0.052209 0.076505 0.062363 0.002660 -0.000326 2C 1f+1 0.019643 0.034143 -0.087059 -0.063238 0.016843 0.002925 2C 1f-1 0.040477 -0.039364 0.016779 0.011760 0.018830 0.009313 2C 1f+2 -0.044128 0.033329 -0.012145 -0.012760 -0.009992 -0.011264 2C 1f-2 -0.002899 0.045909 -0.104382 -0.077009 0.020724 0.007394 2C 1f+3 -0.007892 0.013776 -0.019178 -0.014328 0.000498 -0.000663 2C 1f-3 0.035233 -0.028280 0.019336 0.015712 0.004562 0.008245 3C 1s -0.005937 -0.006616 -0.000868 -0.001890 -0.000119 -0.000018 3C 2s -0.010821 -0.012444 -0.001811 -0.003902 -0.001132 0.001936 3C 3s -0.001919 -0.012784 0.012704 0.001717 0.044801 -0.075345 3C 4s 0.409198 0.544487 -0.001411 0.158493 -0.168816 0.261077 3C 5s -0.626992 -1.367287 -0.331793 -0.503533 0.041673 -0.096879 3C 1pz 0.025415 0.028374 -0.004140 0.019027 0.003362 -0.008485 3C 1px 0.019568 0.017163 0.029285 -0.020285 0.004177 -0.010893 3C 1py -0.035979 -0.041940 -0.001889 -0.020542 -0.006633 0.013949 3C 2pz 0.062797 0.107136 0.059622 -0.031749 -0.026331 0.082584 3C 2px 0.026533 0.098271 -0.253029 0.288911 -0.046012 0.104218 3C 2py -0.324020 -0.390945 -0.030786 -0.114344 0.077109 -0.097649 3C 3pz -0.056730 -0.150999 -0.030511 -0.074965 -0.020179 -0.021690 3C 3px -0.043160 -0.109585 -0.063373 0.008323 0.019059 -0.027519 3C 3py 0.185429 0.332241 0.075432 0.128876 0.005305 -0.011259 3C 1dz2 -0.007629 -0.009593 0.010778 -0.024212 0.000544 -0.004192 3C 1dxz 0.018579 0.016974 -0.013700 0.033100 -0.002096 0.007533 3C 1dyz -0.055670 -0.058201 -0.013955 -0.002198 0.004047 0.000845 3C 1dx2y2 -0.037667 -0.042212 -0.016010 0.011535 -0.000389 -0.001643 3C 1dxy -0.030942 -0.032629 0.026612 -0.055926 0.006313 -0.012738 3C 2dz2 -0.024655 -0.033023 0.057461 -0.097826 0.006111 -0.018058 3C 2dxz -0.002675 0.008393 -0.084736 0.116081 -0.010548 0.034303 3C 2dyz -0.127638 -0.141818 -0.067779 0.026155 0.029541 -0.028176 3C 2dx2y2 -0.003585 -0.022890 -0.086308 0.109886 0.003062 -0.015572 3C 2dxy -0.029881 -0.059659 0.160344 -0.208015 0.019437 -0.053184 3C 1f0 -0.004748 -0.012174 -0.009517 0.012253 0.004476 -0.009053 3C 1f+1 0.025964 0.019674 0.024056 -0.027400 -0.007867 0.000261 3C 1f-1 -0.010906 -0.007684 -0.033757 0.041282 0.001533 0.009197 3C 1f+2 -0.027211 -0.029725 -0.055773 0.071858 0.006128 -0.007260 3C 1f-2 -0.027790 -0.024500 0.053359 -0.080319 0.013777 -0.022547 3C 1f+3 0.026823 0.021439 -0.062468 0.097119 -0.009182 0.028898 3C 1f-3 -0.034561 -0.024103 -0.066092 0.090829 -0.001792 0.004721 4C 1s -0.006725 0.007779 0.004150 0.003660 0.006121 0.002144 4C 2s -0.015084 0.017204 0.008660 0.007845 0.010895 0.003730 4C 3s 0.227272 -0.277950 -0.125506 -0.131151 0.007482 0.012653 4C 4s -0.732471 0.873146 0.359017 0.429885 -0.288382 -0.140308 4C 5s 0.360207 0.101146 -0.000655 0.122199 0.045000 0.111952 4C 1pz -0.009762 -0.006714 0.004651 0.013661 -0.013769 -0.007294 4C 1px -0.004004 0.023147 -0.019817 -0.053065 -0.008676 -0.008072 4C 1py -0.010028 0.005546 -0.001477 -0.013245 -0.012088 -0.001348 4C 2pz 0.461202 -0.331249 -0.052195 -0.097454 -0.038981 0.024206 4C 2px 0.052246 -0.016197 -0.294828 0.033507 0.120125 0.058508 4C 2py 0.293040 -0.197706 -0.154257 -0.041029 0.016192 0.010803 4C 3pz -0.699012 1.264839 0.372647 0.279027 0.151745 0.146725 4C 3px -0.029130 -0.088741 0.654690 0.450722 0.061886 0.091574 4C 3py -0.444737 0.734376 0.472949 0.347701 0.146878 0.061832 4C 1dz2 -0.011712 -0.007391 -0.022661 -0.008930 -0.020083 -0.013949 4C 1dxz -0.022461 -0.000268 0.028429 -0.000698 -0.004595 -0.008080 4C 1dyz 0.031477 -0.046850 -0.022321 -0.021861 -0.050268 -0.016221 4C 1dx2y2 0.040597 -0.015207 -0.006219 -0.000086 0.002931 -0.008582 4C 1dxy 0.028386 -0.024585 0.003154 -0.009075 -0.018981 -0.004916 4C 2dz2 -0.031386 -0.079890 0.334506 0.165374 -0.049708 -0.009819 4C 2dxz -0.127577 0.250474 -0.509879 -0.259859 0.122824 0.045832 4C 2dyz -0.108859 0.122556 0.052787 0.046030 -0.034077 -0.027552 4C 2dx2y2 0.054667 0.010238 -0.034067 -0.006721 -0.071706 0.000994 4C 2dxy -0.070474 0.216719 -0.368475 -0.161270 0.028157 -0.005021 4C 1f0 0.032438 0.005989 -0.069409 -0.063004 0.016207 0.013822 4C 1f+1 0.076970 -0.085151 0.053035 0.045183 0.026705 0.018036 4C 1f-1 0.204109 -0.118399 -0.148340 -0.112947 -0.014025 -0.002389 4C 1f+2 -0.132247 0.109117 0.002026 0.006071 -0.010162 0.001231 4C 1f-2 0.095124 -0.139177 0.119616 0.098834 -0.019749 -0.003074 4C 1f+3 0.023005 -0.017296 -0.016068 -0.006518 -0.006272 0.001418 4C 1f-3 0.020888 0.025901 -0.089365 -0.062626 0.041464 0.006076 5C 1s -0.005146 -0.009456 -0.002142 -0.003747 -0.002010 0.005758 5C 2s -0.011504 -0.020929 -0.004074 -0.008374 -0.003367 0.010042 5C 3s 0.163199 0.340454 0.029773 0.150127 -0.025806 0.022194 5C 4s -0.514680 -1.083659 -0.006133 -0.519577 0.201889 -0.341780 5C 5s 0.355457 -0.037442 -0.091905 -0.049627 -0.085039 -0.013602 5C 1pz -0.007938 0.001312 0.006341 -0.016913 -0.000837 -0.011350 5C 1px -0.004961 -0.017319 -0.008486 0.057626 0.004021 -0.006862 5C 1py 0.009452 -0.001273 -0.004504 0.008253 -0.009365 0.018070 5C 2pz 0.233201 0.216682 0.073739 0.056980 0.004038 -0.007604 5C 2px 0.082164 0.218338 -0.209213 0.098572 -0.030818 0.096673 5C 2py -0.388471 -0.398425 -0.064654 -0.111007 0.040916 -0.022994 5C 3pz -0.315857 -0.791453 -0.379685 -0.097070 -0.001456 0.022811 5C 3px -0.139135 -0.478327 0.331526 -0.777366 -0.043545 -0.017219 5C 3py 0.490841 1.295565 0.459674 0.354323 0.104903 0.021449 5C 1dz2 -0.028799 -0.029396 -0.011819 -0.008132 -0.013617 0.014648 5C 1dxz -0.018986 -0.007992 0.012851 -0.002978 -0.004018 -0.011493 5C 1dyz -0.028328 -0.057341 -0.006019 -0.025128 -0.011195 0.041942 5C 1dx2y2 0.032169 0.004369 0.006959 0.000148 -0.008021 0.009516 5C 1dxy 0.002662 -0.008867 -0.030993 0.004952 -0.013672 0.022318 5C 2dz2 0.015175 0.040373 0.144700 -0.126410 -0.005134 0.027184 5C 2dxz -0.077012 -0.023887 -0.215528 0.214443 -0.007549 0.090884 5C 2dyz 0.035424 0.145891 -0.188859 0.265241 -0.057801 0.113406 5C 2dx2y2 0.043587 0.064299 -0.259778 0.281645 0.002505 0.030340 5C 2dxy 0.117361 0.067254 0.413553 -0.409565 0.033033 -0.089384 5C 1f0 -0.091902 -0.111921 0.023842 -0.086964 -0.000380 0.017767 5C 1f+1 0.011851 0.012541 -0.062075 0.081176 -0.006030 0.038395 5C 1f-1 -0.009647 -0.014145 0.059039 -0.094795 -0.005599 -0.010695 5C 1f+2 -0.114064 -0.132280 0.031984 -0.121148 -0.003898 0.005219 5C 1f-2 -0.122672 -0.137669 -0.114399 0.105467 -0.003771 0.010967 5C 1f+3 0.113491 0.129032 0.022086 0.011552 -0.012668 0.016556 5C 1f-3 -0.045969 -0.046397 0.069921 -0.132490 0.021927 -0.040088 6C 1s -0.005189 -0.009141 -0.002333 -0.004073 0.002072 -0.006081 6C 2s -0.011837 -0.020156 -0.005827 -0.008133 0.003655 -0.010921 6C 3s 0.184841 0.318362 0.139966 0.101999 0.010681 -0.000177 6C 4s -0.617128 -0.990649 -0.534587 -0.266184 -0.140285 0.249328 6C 5s 0.360089 -0.015415 -0.067500 -0.146362 0.013061 -0.078880 6C 1pz 0.009718 0.007485 0.005845 -0.020428 -0.001278 -0.013253 6C 1px 0.003561 -0.014934 -0.008578 0.054703 0.001870 0.000989 6C 1py -0.010610 -0.004890 -0.003011 0.016586 -0.007361 0.017889 6C 2pz -0.222016 -0.251154 -0.013723 -0.054758 0.006943 0.046544 6C 2px -0.169820 -0.059525 -0.260890 0.030845 0.032303 -0.118967 6C 2py 0.392615 0.409302 0.084911 0.080798 0.017745 -0.041272 6C 3pz 0.272018 0.782253 0.054362 0.432739 0.048948 0.169069 6C 3px 0.269750 0.565229 0.613014 -0.424993 0.005285 0.049501 6C 3py -0.465263 -1.299203 -0.254406 -0.525462 0.016370 -0.219927 6C 1dz2 -0.027093 -0.031483 0.000972 -0.012628 0.015294 -0.011864 6C 1dxz -0.022145 -0.003609 -0.009584 0.005747 -0.003185 0.004158 6C 1dyz -0.029993 -0.053022 -0.020786 -0.022027 0.012574 -0.049472 6C 1dx2y2 0.029884 0.011847 -0.011975 -0.005393 0.011684 -0.013459 6C 1dxy 0.010027 -0.015793 0.020519 -0.021671 0.005325 -0.017480 6C 2dz2 -0.021566 0.039132 -0.112303 0.158794 0.011757 -0.090733 6C 2dxz -0.013200 -0.029652 0.208032 -0.221045 0.004671 0.017357 6C 2dyz 0.105329 0.132153 0.262065 -0.170612 0.014664 -0.004423 6C 2dx2y2 0.123023 0.053956 0.273584 -0.261509 -0.053236 0.090882 6C 2dxy 0.000668 0.065993 -0.379701 0.443663 0.035973 -0.083602 6C 1f0 0.104893 0.114953 0.067725 -0.014848 -0.009761 0.037799 6C 1f+1 -0.030209 -0.022135 -0.066908 0.073545 0.002609 0.015582 6C 1f-1 0.027422 0.029682 0.066715 -0.079492 -0.013188 0.007840 6C 1f+2 0.132227 0.142879 0.084979 -0.035973 -0.007917 0.016612 6C 1f-2 0.100669 0.103784 -0.067040 0.177455 0.010385 -0.022326 6C 1f+3 -0.115657 -0.113906 -0.023782 -0.059379 -0.010775 0.010824 6C 1f-3 0.069005 0.068653 0.090109 -0.100698 0.014028 -0.018410 7C 1s -0.006730 0.008002 0.003750 0.003469 -0.005938 -0.002011 7C 2s -0.014988 0.017576 0.008413 0.007173 -0.010302 -0.003481 7C 3s 0.222346 -0.286199 -0.132667 -0.101778 -0.027246 -0.013577 7C 4s -0.703742 0.890865 0.443834 0.301991 0.372745 0.146399 7C 5s 0.356920 0.109664 0.001824 0.093231 -0.001189 -0.000609 7C 1pz 0.012027 -0.008832 0.005929 0.021827 -0.018515 -0.008020 7C 1px -0.004080 0.024570 -0.018430 -0.050343 -0.003453 -0.003734 7C 1py 0.008947 0.002784 -0.001965 -0.008380 -0.012776 0.000410 7C 2pz -0.426638 0.300706 0.240153 0.056926 0.065814 0.035168 7C 2px -0.137263 0.107497 -0.228273 0.065291 -0.069974 -0.022009 7C 2py -0.308388 0.218704 0.044117 0.063577 0.002973 -0.015728 7C 3pz 0.652275 -1.089358 -0.640591 -0.555683 0.037421 -0.058381 7C 3px 0.205260 -0.521220 0.473357 0.297435 0.020014 0.031947 7C 3py 0.481828 -0.861102 -0.211750 -0.215248 0.060272 -0.086029 7C 1dz2 -0.006216 -0.019784 0.013596 -0.009248 0.022739 0.018501 7C 1dxz -0.028678 0.014486 -0.017183 0.001247 -0.002822 0.001859 7C 1dyz 0.031147 -0.046175 -0.023044 -0.022764 0.048347 0.009815 7C 1dx2y2 0.039199 -0.011844 -0.013539 -0.003592 -0.000999 0.002215 7C 1dxy 0.024350 -0.015940 -0.025783 -0.006409 0.009867 0.008019 7C 2dz2 -0.130245 0.205385 -0.281693 -0.128509 -0.046819 -0.045822 7C 2dxz 0.038131 -0.227722 0.517098 0.250994 0.069835 0.030323 7C 2dyz -0.107592 0.125287 0.049992 0.039321 0.053837 0.035152 7C 2dx2y2 0.064439 -0.016517 0.024375 0.018891 0.073091 0.028100 7C 2dxy 0.053822 -0.131199 0.397552 0.193885 0.132470 0.041395 7C 1f0 -0.050520 0.063873 -0.040388 -0.045710 0.005903 0.010830 7C 1f+1 -0.051370 0.000178 0.097529 0.069303 0.042140 0.024893 7C 1f-1 -0.223354 0.200346 0.015986 -0.005487 -0.030528 -0.008611 7C 1f+2 0.116895 -0.065599 -0.089557 -0.050094 -0.028329 -0.005759 7C 1f-2 -0.046053 -0.030554 0.174113 0.133519 0.017422 0.008945 7C 1f+3 -0.023907 0.022170 0.003941 0.008379 -0.015462 -0.002340 7C 1f-3 -0.045380 0.063631 -0.069234 -0.051996 0.015897 -0.003718 8C 1s -0.006123 -0.006375 -0.001611 -0.001764 0.000055 -0.000184 8C 2s -0.011093 -0.012076 -0.002946 -0.003577 0.000905 -0.002311 8C 3s -0.008795 -0.004338 -0.019771 0.005325 -0.032475 0.076821 8C 4s 0.456368 0.487274 0.225962 0.106658 0.103140 -0.244320 8C 5s -0.639193 -1.396757 -0.376644 -0.344798 -0.093265 -0.121798 8C 1pz -0.028209 -0.028561 -0.014179 0.000905 0.003520 -0.012193 8C 1px -0.012089 -0.017256 0.022734 -0.031177 0.000346 -0.003232 8C 1py 0.037836 0.042003 0.014039 0.006434 -0.005357 0.017639 8C 2pz -0.055927 -0.091360 0.004695 -0.084330 -0.016320 0.098188 8C 2px -0.110271 -0.087824 -0.294693 0.235726 0.006724 -0.005584 8C 2py 0.345053 0.364614 0.123986 0.101797 0.044741 -0.089773 8C 3pz 0.059767 0.159095 0.052672 0.027593 0.001871 0.001643 8C 3px 0.035334 0.102305 -0.006253 0.078146 -0.010801 0.033018 8C 3py -0.187632 -0.343307 -0.087475 -0.077852 -0.012663 -0.054007 8C 1dz2 -0.011564 -0.014121 -0.015649 0.016894 0.000882 -0.001020 8C 1dxz 0.023705 0.023379 0.020360 -0.021858 -0.000362 0.000350 8C 1dyz -0.055458 -0.052073 -0.005844 -0.029237 -0.005028 0.003877 8C 1dx2y2 -0.035908 -0.033738 0.001812 -0.033188 -0.002099 0.008071 8C 1dxy -0.040655 -0.039721 -0.039289 0.035043 0.002053 -0.004724 8C 2dz2 -0.043551 -0.046180 -0.072264 0.072296 0.002975 0.002903 8C 2dxz 0.023152 0.024472 0.093142 -0.110307 -0.003433 -0.014414 8C 2dyz -0.118917 -0.127841 0.013960 -0.100604 -0.025586 0.037205 8C 2dx2y2 0.017675 -0.002451 0.072775 -0.115285 -0.002656 0.034253 8C 2dxy -0.079638 -0.068357 -0.185246 0.172790 -0.002310 0.002985 8C 1f0 0.003131 0.006983 -0.003593 0.016254 0.001933 -0.010700 8C 1f+1 -0.019995 -0.013919 0.019575 -0.033540 -0.008715 0.008124 8C 1f-1 0.001636 0.001733 -0.032169 0.043853 0.007467 -0.000513 8C 1f+2 0.013902 0.014427 -0.046090 0.079581 0.012881 -0.023749 8C 1f-2 0.044393 0.034651 0.061263 -0.067374 0.004385 -0.004889 8C 1f+3 -0.046184 -0.037266 -0.070133 0.085750 -0.003554 0.010820 8C 1f-3 0.016895 0.006369 -0.063497 0.095453 0.006019 -0.016721 9C 1s -0.007030 0.005326 0.002249 0.001109 -0.000063 -0.000065 9C 2s -0.012777 0.009907 0.004572 0.002615 -0.002147 -0.000904 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-0.065794 -0.040967 0.014030 0.014543 -0.041809 34O 1f+1 0.070645 0.100168 -0.055424 0.119638 0.008083 0.018650 34O 1f-1 -0.034398 -0.026217 0.007577 -0.016064 0.002922 0.006453 34O 1f+2 0.092164 0.130785 -0.102297 0.232782 -0.008344 0.029214 34O 1f-2 0.237866 0.246591 -0.156283 0.357817 0.000681 0.011195 34O 1f+3 -0.025173 0.016019 0.057150 -0.069860 -0.023309 0.038053 34O 1f-3 0.041148 0.058696 -0.028808 0.098421 -0.006336 0.037236 35O 1s -0.007489 0.006945 -0.000693 -0.001593 -0.002371 -0.000883 35O 2s -0.024248 0.021993 -0.002263 -0.005165 -0.008209 -0.003050 35O 3s 0.223296 -0.198305 0.028487 0.050278 0.101005 0.037358 35O 4s -0.459791 0.431785 -0.131678 -0.107259 -0.303978 -0.110961 35O 5s 0.465233 -0.604456 -0.899028 -0.286253 -0.019785 -0.053134 35O 1pz -0.010345 0.022493 -0.026132 -0.018957 -0.009365 -0.004736 35O 1px 0.081699 -0.079797 0.023511 0.015985 0.034898 0.012660 35O 1py 0.027225 -0.019543 -0.005336 -0.003600 0.007394 0.003429 35O 2pz 0.045892 -0.061967 0.037307 0.030354 0.018883 0.010217 35O 2px -0.172087 0.178359 -0.193468 -0.085575 -0.171950 -0.064284 35O 2py -0.045024 0.039408 -0.058994 -0.019368 -0.053001 -0.026206 35O 3pz -0.158971 -0.020393 0.521838 0.295817 0.004444 0.013958 35O 3px 0.120911 -0.322459 -0.056357 0.070952 0.030013 0.001008 35O 3py -0.050617 -0.142107 0.313142 0.210111 0.008579 0.026807 35O 1dz2 0.030472 -0.032353 0.009630 0.006178 0.007737 0.020959 35O 1dxz 0.051951 -0.056177 -0.030131 -0.028998 0.037658 0.020137 35O 1dyz 0.000190 -0.008925 0.013560 0.005871 0.026609 -0.001552 35O 1dx2y2 -0.075421 0.072601 0.019647 0.007523 -0.035683 -0.001394 35O 1dxy -0.034879 0.028624 0.001879 -0.013551 0.005738 0.006723 35O 2dz2 -0.002950 0.006144 0.006194 -0.008443 0.015112 0.001932 35O 2dxz 0.006754 0.000746 -0.018928 -0.022787 -0.006604 -0.004407 35O 2dyz 0.000535 -0.006210 -0.005628 -0.021566 -0.006808 -0.001524 35O 2dx2y2 -0.000185 -0.014111 0.006313 0.016573 -0.016139 -0.006611 35O 2dxy 0.002170 -0.012243 -0.010899 -0.008151 -0.021478 -0.009694 35O 1f0 -0.049227 0.030362 0.075251 0.060192 -0.028027 -0.009131 35O 1f+1 -0.078610 -0.002678 0.094944 0.059371 0.020999 0.020146 35O 1f-1 -0.041493 -0.043227 0.188872 0.137193 0.025074 0.019272 35O 1f+2 0.220274 -0.063032 -0.355946 -0.231983 0.020258 0.001774 35O 1f-2 -0.136516 0.006977 0.218262 0.128598 0.033757 0.007537 35O 1f+3 0.093295 -0.065990 -0.110491 -0.072047 0.043622 0.011666 35O 1f-3 0.096237 -0.054138 -0.142844 -0.075749 0.016846 -0.007653 636 637 638 639 640 641 5.68414 5.68972 5.69676 5.69722 5.70204 5.71550 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000021 -0.000025 -0.000201 -0.000056 -0.000123 -0.000377 0Cu 2s 0.000039 -0.000037 -0.000281 -0.000087 -0.000211 -0.000401 0Cu 3s 0.000357 -0.000411 -0.003250 -0.000917 -0.002043 -0.005867 0Cu 4s -0.000714 0.000775 0.005417 0.001724 0.003810 0.008714 0Cu 5s 0.000291 -0.002661 0.011454 -0.005492 -0.005699 0.006935 0Cu 6s -0.002846 0.006887 -0.004962 0.000336 -0.003205 0.022746 0Cu 1pz -0.000107 0.000141 0.000073 -0.001085 0.001055 0.001977 0Cu 1px -0.000012 0.000090 -0.000584 -0.000297 0.000292 -0.000524 0Cu 1py 0.000061 -0.000088 0.000946 -0.000002 0.000132 0.005495 0Cu 2pz 0.000500 -0.000608 -0.000329 0.004022 -0.004610 -0.009322 0Cu 2px 0.000064 -0.000403 0.002428 0.001080 -0.001271 0.002429 0Cu 2py -0.000257 0.000383 -0.003384 -0.000011 -0.000590 -0.025928 0Cu 3pz -0.001468 0.001483 0.000862 -0.006900 0.011175 0.026030 0Cu 3px -0.000198 0.000989 -0.005216 -0.001752 0.003116 -0.006669 0Cu 3py 0.000553 -0.000931 0.005181 0.000053 0.001380 0.072035 0Cu 1dz2 -0.000486 0.001772 0.000490 0.004603 0.007597 -0.001426 0Cu 1dxz -0.000431 0.001261 0.000853 -0.006597 -0.001332 0.006841 0Cu 1dyz 0.000564 -0.000884 -0.002654 -0.001559 0.022032 -0.003278 0Cu 1dx2y2 -0.000480 0.001203 -0.003415 -0.002065 0.001759 -0.006199 0Cu 1dxy 0.000242 0.000354 0.007452 -0.000752 0.008720 0.009099 0Cu 2dz2 0.000785 -0.004028 -0.000977 -0.010196 -0.024862 0.003319 0Cu 2dxz 0.000957 -0.002950 -0.001645 0.014325 0.004542 -0.016991 0Cu 2dyz -0.001745 0.002223 0.005836 0.003136 -0.069534 0.008631 0Cu 2dx2y2 0.001017 -0.002574 0.007047 0.004314 -0.006564 0.015615 0Cu 2dxy -0.000745 -0.000672 -0.016402 0.001443 -0.027604 -0.020375 0Cu 3dz2 0.001177 0.005420 0.000188 0.014992 0.099245 -0.004544 0Cu 3dxz -0.001104 0.004273 0.000492 -0.018995 -0.018052 0.030145 0Cu 3dyz 0.006473 -0.003713 -0.008067 -0.001402 0.260098 -0.019358 0Cu 3dx2y2 -0.000875 0.002534 -0.006504 -0.005044 0.030745 -0.029770 0Cu 3dxy 0.002759 0.000492 0.023168 -0.000436 0.103339 0.017790 0Cu 4pz 0.007077 -0.005493 0.000940 0.003442 -0.044237 -0.144984 0Cu 4px 0.001662 -0.003178 0.005596 -0.000393 -0.014172 0.023474 0Cu 4py -0.001477 0.004207 0.002423 0.000500 -0.007018 -0.386662 0Cu 4dz2 -0.027167 0.017777 0.000075 0.020058 -0.223270 0.023408 0Cu 4dxz -0.014217 0.014288 -0.000694 -0.024451 0.050888 0.026154 0Cu 4dyz 0.017935 -0.032246 -0.004632 0.026565 -0.589702 0.054162 0Cu 4dx2y2 -0.026915 0.021457 -0.007498 -0.001593 -0.069229 -0.014160 0Cu 4dxy 0.002374 0.003322 0.010058 0.010843 -0.227209 0.063292 0Cu 1f0 -0.483321 0.053244 -0.038538 -0.123347 0.216763 -0.167506 0Cu 1f+1 0.441295 -0.032736 0.004554 -0.289287 -0.274067 -0.175226 0Cu 1f-1 0.294350 -0.030559 0.018445 0.009096 0.285664 -0.347367 0Cu 1f+2 0.216927 -0.022578 -0.070030 0.168434 0.246157 0.196074 0Cu 1f-2 -0.282827 0.027587 0.133160 0.040932 -0.641179 -0.326301 0Cu 1f+3 -0.556141 0.043616 -0.143205 -0.059285 0.040907 0.251735 0Cu 1f-3 -0.197478 0.012601 0.294496 -0.031869 0.364398 -0.518554 1Cu 1s -0.000043 0.000022 0.000069 0.000029 0.000040 0.000485 1Cu 2s -0.000067 0.000027 0.000149 0.000088 0.000076 0.000513 1Cu 3s -0.000708 0.000344 0.001198 0.000546 0.000677 0.007544 1Cu 4s 0.001342 -0.000569 -0.003020 -0.001263 -0.001377 -0.011518 1Cu 5s -0.004224 -0.001583 0.029866 0.004237 0.010278 0.015291 1Cu 6s 0.005996 -0.003905 -0.031507 0.003413 -0.006729 -0.045349 1Cu 1pz -0.000064 -0.000045 -0.000322 0.004633 0.000029 0.001332 1Cu 1px -0.000065 -0.000045 0.001566 0.001241 -0.000039 -0.000237 1Cu 1py 0.000025 -0.000069 -0.004362 0.000235 0.000022 0.003138 1Cu 2pz 0.000250 0.000175 0.001357 -0.018516 -0.000069 -0.005155 1Cu 2px 0.000278 0.000189 -0.006448 -0.004915 0.000193 0.000908 1Cu 2py -0.000107 0.000279 0.017334 -0.000952 -0.000048 -0.011986 1Cu 3pz -0.000383 -0.000349 -0.002853 0.036974 -0.000813 0.006705 1Cu 3px -0.000604 -0.000485 0.013644 0.009561 -0.000874 -0.001068 1Cu 3py 0.000238 -0.000527 -0.034168 0.001987 -0.000284 0.013565 1Cu 1dz2 0.001953 -0.001160 -0.000326 0.006304 -0.002635 -0.000741 1Cu 1dxz 0.000796 -0.000243 0.000728 -0.009799 0.000433 -0.004680 1Cu 1dyz -0.000777 0.000870 -0.003553 -0.002884 -0.007628 0.000086 1Cu 1dx2y2 0.001045 -0.000282 -0.004219 -0.003690 -0.000751 0.004727 1Cu 1dxy 0.000613 0.000171 0.011661 -0.001454 -0.003013 -0.001903 1Cu 2dz2 -0.004510 0.002395 0.000957 -0.014191 0.016527 0.002246 1Cu 2dxz -0.001827 0.000543 -0.001296 0.022413 -0.002588 0.010877 1Cu 2dyz 0.001801 -0.002542 0.008144 0.007968 0.043985 -0.000753 1Cu 2dx2y2 -0.002306 0.000479 0.009246 0.008965 0.005171 -0.011522 1Cu 2dxy -0.001386 -0.000633 -0.027445 0.003980 0.017312 0.000648 1Cu 3dz2 0.006794 -0.001342 -0.002505 0.013531 -0.088452 -0.009312 1Cu 3dxz 0.002221 -0.000612 -0.001241 -0.025065 0.014267 -0.011287 1Cu 3dyz -0.001653 0.007727 -0.009845 -0.022952 -0.222636 0.000627 1Cu 3dx2y2 0.002681 0.000491 -0.007644 -0.014812 -0.028210 0.017287 1Cu 3dxy 0.002340 0.002693 0.037242 -0.010579 -0.087308 0.033775 1Cu 4pz -0.000461 0.001645 0.005869 -0.092514 0.012327 0.011808 1Cu 4px 0.001228 0.001110 -0.032342 -0.021426 0.009243 -0.006240 1Cu 4py -0.001160 0.000746 0.087817 -0.006872 0.003140 0.047937 1Cu 4dz2 0.012136 -0.033173 0.009814 0.096876 -0.040038 -0.010142 1Cu 4dxz 0.010215 -0.013648 0.011439 -0.084423 0.016104 -0.000455 1Cu 4dyz -0.031632 0.021952 -0.007996 0.137705 -0.081996 -0.019605 1Cu 4dx2y2 0.015955 -0.027407 -0.052204 -0.017202 -0.016397 -0.017127 1Cu 4dxy 0.003749 0.000941 0.055571 0.051696 -0.032613 -0.008615 1Cu 1f0 0.042697 0.461687 0.372596 0.498064 -0.053729 0.019691 1Cu 1f+1 -0.036787 -0.462419 0.070233 0.631779 -0.040294 -0.097273 1Cu 1f-1 -0.022874 -0.281025 0.308797 -0.358596 -0.019132 0.043491 1Cu 1f+2 -0.017611 -0.224056 0.340951 -0.001906 0.001707 0.149094 1Cu 1f-2 0.026623 0.292940 0.001123 -0.173060 0.077693 -0.088556 1Cu 1f+3 0.056336 0.557451 0.263801 -0.031548 -0.006981 0.142794 1Cu 1f-3 0.015039 0.193431 -0.642884 0.165075 -0.056716 -0.307307 2C 1s -0.000034 0.000006 0.000288 -0.000316 -0.000909 0.000565 2C 2s 0.000005 0.000063 -0.000347 0.000653 -0.000014 0.002666 2C 3s -0.005470 -0.003904 0.035561 -0.042689 -0.016938 -0.045559 2C 4s 0.031156 0.019635 -0.150823 0.155417 0.020375 0.038443 2C 5s 0.016835 0.021439 -0.021475 -0.175981 -0.056691 0.467460 2C 1pz 0.000102 -0.000099 0.005911 -0.005906 -0.000157 -0.008661 2C 1px 0.000357 0.000195 0.002198 -0.002463 -0.007552 -0.006916 2C 1py -0.001438 -0.001314 0.004706 -0.004731 -0.001800 -0.015145 2C 2pz 0.010956 0.006374 -0.068619 0.067268 -0.052559 -0.069029 2C 2px -0.000014 -0.000751 -0.022782 0.031470 0.104971 0.043502 2C 2py 0.018605 0.012932 -0.067785 0.050453 -0.004621 0.075536 2C 3pz 0.008503 0.008392 -0.017828 -0.034235 -0.009411 0.147292 2C 3px 0.003622 0.002764 0.001956 0.010033 -0.044417 0.024485 2C 3py -0.004908 -0.003013 0.009826 -0.018963 0.010943 0.032419 2C 1dz2 0.000011 -0.000202 -0.004148 0.003622 -0.007339 -0.003020 2C 1dxz 0.000173 -0.000177 -0.004381 0.003491 0.019063 0.014422 2C 1dyz 0.001211 0.000948 -0.004511 0.005786 0.005000 0.000262 2C 1dx2y2 -0.001422 -0.000815 0.001772 -0.003346 -0.001596 -0.000649 2C 1dxy -0.000071 -0.000816 -0.000123 0.003359 0.013669 0.005775 2C 2dz2 -0.000525 -0.001265 -0.018441 0.002292 -0.037936 -0.032009 2C 2dxz -0.000695 -0.001359 -0.015822 0.017782 0.041862 0.040944 2C 2dyz 0.006345 0.005033 -0.024613 0.037590 0.013360 -0.001772 2C 2dx2y2 -0.004104 -0.002631 0.011699 -0.003931 0.001600 -0.019529 2C 2dxy 0.000837 -0.000562 -0.011485 0.016683 0.037426 0.014172 2C 1f0 -0.001990 -0.002408 -0.004750 -0.004063 -0.010620 -0.010979 2C 1f+1 -0.001728 -0.000829 -0.007848 0.014101 0.040237 0.023420 2C 1f-1 0.000429 0.001445 -0.008574 0.014951 0.008846 0.007690 2C 1f+2 -0.003191 -0.002098 0.004537 -0.008846 -0.012705 -0.006224 2C 1f-2 0.001133 -0.001615 -0.012047 0.011568 0.033787 0.029195 2C 1f+3 0.000809 -0.001536 -0.004994 -0.001641 0.004497 0.004827 2C 1f-3 0.001978 0.001304 -0.001861 0.006533 0.009323 0.003593 3C 1s -0.000006 0.000025 -0.000129 -0.000006 0.000940 -0.000496 3C 2s -0.000120 0.000011 0.000845 0.000669 0.000236 -0.001603 3C 3s 0.005191 0.003514 -0.037809 -0.029022 0.022679 0.008075 3C 4s -0.020857 -0.020421 0.110782 0.096337 -0.087487 0.098240 3C 5s -0.035890 -0.013953 -0.019490 0.158838 0.193369 -0.512278 3C 1pz 0.001733 0.001078 -0.003482 -0.003884 -0.002712 0.001198 3C 1px 0.000636 0.000237 -0.003739 -0.002801 0.006296 0.006767 3C 1py -0.000172 0.000236 0.006255 0.006346 -0.000036 -0.010259 3C 2pz -0.014304 -0.012290 0.017329 0.034669 0.030561 0.067098 3C 2px -0.006411 -0.004208 0.022491 0.016512 -0.100383 -0.018605 3C 2py 0.003711 0.005293 -0.034989 -0.033665 0.014025 -0.055211 3C 3pz 0.002625 0.003971 -0.002884 0.018736 -0.012938 -0.067309 3C 3px 0.000569 -0.001052 0.018336 0.009077 0.027691 -0.018462 3C 3py 0.014059 0.007101 -0.008014 -0.047122 -0.044771 0.111182 3C 1dz2 -0.000729 -0.001106 -0.001668 -0.000552 0.006886 0.002264 3C 1dxz -0.001469 -0.000236 0.003402 0.001035 -0.011247 -0.001514 3C 1dyz 0.000519 0.000875 -0.003094 -0.000834 -0.000736 -0.003365 3C 1dx2y2 -0.000040 0.000611 -0.002108 -0.002627 -0.005276 -0.005194 3C 1dxy 0.000637 -0.000214 -0.002667 -0.002185 0.020853 0.005302 3C 2dz2 -0.003412 -0.003300 -0.007019 -0.008237 0.017311 0.013093 3C 2dxz -0.003457 -0.000934 0.010711 0.015548 -0.032373 0.003784 3C 2dyz 0.005176 0.004144 -0.014627 -0.009269 0.002668 -0.031148 3C 2dx2y2 -0.001610 0.000310 0.008385 -0.007127 -0.028112 -0.021062 3C 2dxy 0.001133 0.000879 -0.025386 -0.007749 0.062225 0.011753 3C 1f0 0.000769 -0.000754 -0.001651 -0.005917 0.001132 -0.001511 3C 1f+1 -0.002946 -0.001034 0.005098 0.002589 -0.005179 0.002905 3C 1f-1 0.002307 0.003530 -0.000104 0.006004 -0.011036 -0.007728 3C 1f+2 0.000182 0.001976 -0.007017 -0.001766 -0.005441 -0.007155 3C 1f-2 0.003399 -0.000033 -0.012024 -0.007629 0.034016 0.008861 3C 1f+3 0.000182 0.000072 0.019027 0.008406 -0.040482 -0.015063 3C 1f-3 -0.001288 -0.000620 0.000424 -0.001903 -0.006455 -0.002657 4C 1s -0.000166 0.000002 -0.002236 0.003474 0.007373 0.006695 4C 2s -0.000362 -0.000016 -0.003669 0.005986 0.013583 0.011598 4C 3s 0.006840 0.002093 -0.024105 0.017287 -0.178754 0.006188 4C 4s -0.024587 -0.008103 0.202622 -0.232201 0.550094 -0.280489 4C 5s 0.023690 0.015905 -0.004334 -0.023198 0.505900 -0.189339 4C 1pz -0.001693 -0.001447 0.009706 -0.015236 -0.019724 -0.003157 4C 1px -0.001422 -0.001504 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0.009312 0.008308 0.022652 -0.005436 5C 1py -0.002260 -0.001244 0.009934 0.006288 -0.023486 0.003696 5C 2pz 0.004338 -0.002275 -0.029991 0.013333 0.125614 0.160739 5C 2px -0.005073 -0.000566 0.004626 -0.053264 -0.712456 -0.015253 5C 2py 0.009384 0.014694 0.025725 0.001243 0.019822 -0.230079 5C 3pz -0.036168 -0.017777 0.029695 0.142952 -0.021289 -0.190010 5C 3px -0.019028 -0.015854 -0.019379 0.043446 -0.055919 -0.141606 5C 3py 0.041540 0.019165 -0.066196 -0.178349 0.066808 0.361809 5C 1dz2 0.001831 -0.001626 0.010766 -0.000946 -0.001767 -0.021386 5C 1dxz -0.002558 0.003725 -0.003432 0.003492 0.016260 -0.000716 5C 1dyz -0.002814 0.000075 0.029321 0.023162 -0.040044 -0.033783 5C 1dx2y2 -0.000311 0.000816 0.017329 0.004327 -0.040359 -0.019154 5C 1dxy -0.003616 0.003187 0.005985 0.006810 -0.022343 -0.016764 5C 2dz2 -0.009489 -0.001261 0.010403 0.039409 0.146570 0.030653 5C 2dxz 0.002322 -0.004047 0.052425 -0.001283 -0.136174 -0.090719 5C 2dyz 0.000660 0.002893 0.041601 0.012470 -0.120341 -0.068072 5C 2dx2y2 -0.008708 -0.005133 -0.022517 -0.017844 -0.233946 0.075418 5C 2dxy 0.005726 -0.012099 -0.035586 -0.008066 0.305556 0.138164 5C 1f0 0.001996 0.000802 0.020888 0.011417 -0.016175 -0.036279 5C 1f+1 0.001069 0.004844 0.008939 0.015476 -0.007870 -0.029519 5C 1f-1 -0.004456 -0.003039 0.001464 -0.001095 0.011304 -0.004146 5C 1f+2 -0.001568 0.000009 -0.002959 -0.000742 0.028841 -0.008336 5C 1f-2 -0.000959 -0.000705 -0.011406 -0.010233 -0.006372 -0.007150 5C 1f+3 -0.000329 -0.003092 0.011049 0.001063 0.017867 -0.013860 5C 1f-3 0.005163 0.000840 -0.028909 -0.013722 0.041999 0.033023 6C 1s 0.000167 -0.000179 -0.003315 -0.002501 -0.006985 0.005397 6C 2s 0.000331 -0.000313 -0.005573 -0.004390 -0.012978 0.009553 6C 3s -0.004765 -0.001319 -0.031022 0.002141 0.176226 -0.022550 6C 4s 0.013858 0.014631 0.284941 0.099073 -0.548756 -0.087411 6C 5s -0.022206 -0.011130 -0.047769 0.061348 -0.520218 -0.173393 6C 1pz 0.002131 0.001409 -0.002287 -0.004275 -0.020125 -0.002999 6C 1px -0.000599 0.000680 -0.014755 -0.008828 0.004642 0.000536 6C 1py 0.001678 0.001660 0.011381 0.005839 0.028324 0.000495 6C 2pz 0.000478 -0.006684 0.036196 0.023749 0.278928 0.068119 6C 2px 0.009166 0.002200 -0.031626 -0.054197 -0.649190 0.221773 6C 2py -0.017594 -0.002789 -0.066231 -0.018075 -0.248749 -0.156928 6C 3pz 0.025140 0.027867 -0.006356 -0.045290 0.083818 -0.211873 6C 3px 0.021656 0.012598 0.041527 -0.037613 0.006933 -0.164812 6C 3py -0.030417 -0.032422 -0.025746 0.134140 -0.136213 0.404514 6C 1dz2 -0.001445 0.002155 -0.013205 -0.004287 -0.006875 0.023604 6C 1dxz 0.003489 -0.003818 0.004381 0.013663 0.024007 -0.004676 6C 1dyz -0.000164 -0.002237 -0.020638 -0.017258 -0.040066 0.039461 6C 1dx2y2 0.000670 -0.000426 -0.006201 -0.002896 -0.030330 0.022691 6C 1dxy 0.002307 -0.003745 -0.021693 -0.010340 -0.038092 0.019470 6C 2dz2 -0.000042 -0.009966 -0.052402 -0.034529 -0.094317 0.042115 6C 2dxz -0.005273 0.003643 0.018298 -0.011876 0.183543 -0.028400 6C 2dyz 0.000758 0.001340 -0.036251 -0.000514 0.197998 -0.047175 6C 2dx2y2 -0.010662 -0.004619 0.041693 0.035514 0.177469 -0.209829 6C 2dxy -0.007572 0.007580 -0.043254 -0.050478 -0.315717 0.088864 6C 1f0 -0.001754 -0.001653 0.001461 0.010935 0.004782 -0.039106 6C 1f+1 -0.004956 -0.000692 0.018884 0.014487 0.013815 -0.022818 6C 1f-1 0.003597 0.003973 0.005340 -0.001239 0.017460 -0.023460 6C 1f+2 -0.000143 0.001370 0.010194 0.006275 0.038607 -0.026839 6C 1f-2 0.001772 0.000254 -0.010766 -0.006376 -0.016956 0.022937 6C 1f+3 0.003113 -0.000496 0.025180 0.018967 0.035841 -0.017812 6C 1f-3 -0.002146 -0.004991 -0.019095 -0.003970 0.018113 0.013388 7C 1s 0.000143 -0.000065 0.002539 -0.003331 0.005574 -0.007614 7C 2s 0.000224 -0.000189 0.004621 -0.005741 0.010273 -0.013230 7C 3s 0.002894 0.008097 -0.001332 -0.028443 -0.156273 0.005577 7C 4s -0.017798 -0.035007 -0.111319 0.272221 0.512005 0.267536 7C 5s 0.023608 0.018635 -0.024187 -0.098884 0.568069 0.118383 7C 1pz 0.002271 0.001649 0.000864 -0.003971 0.030047 -0.004000 7C 1px 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0.001022 0.022528 0.024792 -0.033885 7C 2dx2y2 -0.005585 0.003342 -0.055655 0.034271 0.035990 0.143007 7C 2dxy 0.002524 -0.004539 -0.018514 0.047497 -0.203456 0.175183 7C 1f0 -0.003077 -0.005355 0.001920 0.011441 0.020425 0.006280 7C 1f+1 -0.005224 -0.001710 -0.018720 0.029394 -0.033337 0.062963 7C 1f-1 -0.000712 -0.001407 0.006200 -0.002986 0.007378 -0.044648 7C 1f+2 -0.003307 -0.000367 0.005863 -0.010616 -0.007607 -0.027095 7C 1f-2 -0.000367 -0.000760 0.001787 0.002638 -0.029739 0.002978 7C 1f+3 0.000533 -0.002863 0.005295 0.004937 -0.020548 -0.011104 7C 1f-3 0.003405 0.001656 -0.020500 0.023903 -0.012596 0.034605 8C 1s 0.000027 -0.000015 0.000259 0.000327 0.000853 0.000309 8C 2s -0.000006 -0.000100 -0.000847 -0.000149 -0.000077 0.001514 8C 3s 0.004571 0.003416 0.055623 0.018768 0.020996 -0.012462 8C 4s -0.025810 -0.011719 -0.222537 -0.063939 -0.047772 -0.082513 8C 5s -0.021968 -0.028629 0.070404 0.100809 0.095404 0.537417 8C 1pz -0.001295 -0.001380 -0.005472 -0.003075 -0.003432 0.004743 8C 1px -0.000491 -0.000395 -0.001885 -0.000422 0.005760 -0.002443 8C 1py -0.000274 0.000027 0.008704 0.003741 0.003954 -0.012864 8C 2pz 0.014461 0.009686 0.066580 0.039633 0.023541 0.033724 8C 2px 0.007779 0.003113 0.026662 -0.001464 -0.109575 0.093698 8C 2py -0.006970 -0.000457 -0.108922 -0.028058 -0.013230 -0.034978 8C 3pz -0.003590 -0.001983 0.002908 -0.033449 0.001171 -0.065119 8C 3px 0.000489 -0.000757 -0.021455 -0.000152 0.033329 -0.058573 8C 3py -0.010012 -0.011189 -0.001966 0.016676 0.035848 0.109483 8C 1dz2 -0.001124 -0.000575 -0.000209 0.000177 -0.006412 0.002859 8C 1dxz -0.000684 -0.001239 -0.001472 -0.001435 0.006529 -0.005922 8C 1dyz 0.000962 0.000328 0.007186 0.002147 0.011656 -0.004039 8C 1dx2y2 0.000413 -0.000201 0.005887 0.005472 0.013781 -0.003919 8C 1dxy 0.000326 0.000454 0.004566 -0.000854 -0.014158 0.010059 8C 2dz2 -0.003676 -0.002821 0.003374 -0.001925 -0.020886 0.004078 8C 2dxz -0.001879 -0.002703 -0.008620 0.000143 0.014599 -0.024894 8C 2dyz 0.005066 0.003896 0.046913 0.015310 0.038527 0.004313 8C 2dx2y2 -0.000284 -0.002488 0.026234 0.016348 0.021496 -0.009975 8C 2dxy 0.002244 -0.000139 0.005339 0.003372 -0.043880 0.044397 8C 1f0 0.000744 -0.000764 -0.008793 -0.002075 -0.004269 0.002686 8C 1f+1 0.001462 0.002810 0.009839 -0.000062 0.019351 -0.007389 8C 1f-1 -0.003856 -0.001751 -0.002123 -0.002159 -0.011548 0.003165 8C 1f+2 -0.001747 0.000329 -0.017205 -0.012221 -0.031921 0.014994 8C 1f-2 -0.000994 -0.003087 -0.010266 0.000640 -0.000160 -0.006161 8C 1f+3 0.000313 -0.000571 0.005341 0.005180 -0.000009 0.005863 8C 1f-3 0.001236 0.001222 -0.012516 -0.010549 -0.039665 0.026162 9C 1s 0.000009 -0.000048 -0.000075 0.000103 -0.000932 -0.000631 9C 2s 0.000132 0.000012 0.000453 -0.001009 -0.000288 -0.002932 9C 3s -0.006754 -0.006414 -0.013596 0.050806 -0.022810 0.048904 9C 4s 0.030652 0.033809 0.013007 -0.176105 0.097545 -0.043069 9C 5s 0.026637 0.008706 0.052653 -0.091674 -0.237826 -0.438988 9C 1pz 0.000530 0.000124 0.004384 -0.008978 0.002374 -0.013337 9C 1px -0.000331 -0.000211 -0.000176 -0.000639 -0.005339 0.005428 9C 1py 0.001811 0.001378 0.002755 -0.005294 -0.001710 -0.013023 9C 2pz -0.011069 -0.012139 0.005059 0.071695 -0.062144 -0.015134 9C 2px 0.001932 -0.001518 0.013223 0.009966 0.076603 -0.104636 9C 2py -0.017443 -0.018485 -0.007199 0.044286 0.009991 0.047900 9C 3pz -0.010639 -0.007078 -0.015483 0.046041 0.059332 0.124578 9C 3px -0.004701 -0.001632 -0.018413 -0.012923 0.001285 0.071163 9C 3py 0.003042 0.005209 -0.001164 0.017234 -0.000792 0.040230 9C 1dz2 -0.000029 0.000068 0.002223 -0.003651 0.014172 -0.011196 9C 1dxz -0.000267 0.000586 0.000226 -0.002003 -0.013663 0.007124 9C 1dyz 0.001318 0.001255 -0.000230 -0.006735 0.007603 -0.000886 9C 1dx2y2 -0.001147 -0.001231 -0.001473 0.001355 -0.003625 0.003100 9C 1dxy -0.000881 0.000165 -0.000719 0.000581 -0.010949 0.009328 9C 2dz2 -0.000695 0.000412 0.003229 -0.021701 0.035399 -0.012943 9C 2dxz -0.001936 -0.000132 -0.003383 0.013967 -0.049575 0.031698 9C 2dyz 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0.001410 -0.012368 -0.000977 -0.027466 0.011869 0.022377 30O 1dyz -0.001345 0.004488 0.019187 0.033261 -0.002211 -0.032032 30O 1dx2y2 -0.000651 -0.005085 0.037517 -0.004029 -0.021351 -0.030848 30O 1dxy 0.000295 -0.006880 0.020565 0.005016 -0.005437 -0.007645 30O 2dz2 -0.000836 -0.000041 -0.013096 0.009379 0.003869 0.002539 30O 2dxz 0.000748 0.004142 -0.018592 -0.001030 0.021719 0.018034 30O 2dyz 0.000611 -0.001722 -0.014887 -0.017053 0.026318 0.020307 30O 2dx2y2 -0.000527 0.001363 -0.004773 0.008546 0.001111 -0.009353 30O 2dxy -0.000487 0.003249 0.014107 0.009350 -0.027872 -0.029780 30O 1f0 0.003577 -0.000240 0.020364 0.015219 0.056753 -0.001654 30O 1f+1 0.003136 -0.005297 -0.015023 -0.016469 -0.020833 0.036951 30O 1f-1 -0.003423 0.000728 -0.010805 0.006343 0.037174 0.006105 30O 1f+2 -0.001082 -0.002290 -0.030607 -0.013854 0.081178 0.041958 30O 1f-2 0.000889 0.001821 -0.009657 -0.006930 0.016916 0.005897 30O 1f+3 0.002069 0.004588 -0.029283 -0.025744 -0.041313 0.038797 30O 1f-3 0.006103 -0.003583 -0.022820 -0.017859 0.064167 0.039687 31O 1s -0.000002 -0.000084 -0.000258 -0.000091 0.001824 0.000088 31O 2s 0.000021 -0.000308 -0.001076 -0.000386 0.007013 0.001557 31O 3s -0.000627 0.004099 0.017562 0.006920 -0.096478 -0.037724 31O 4s 0.002102 -0.013513 -0.051999 -0.018505 0.309193 0.160738 31O 5s 0.014211 0.017125 0.018538 0.002268 0.700431 -0.380429 31O 1pz -0.000065 -0.000189 0.004212 0.000392 -0.009619 -0.009779 31O 1px 0.000643 -0.000947 -0.006399 -0.003584 0.018044 -0.002044 31O 1py 0.000758 -0.000818 -0.002748 -0.001613 0.007984 0.013664 31O 2pz -0.000926 -0.000658 -0.015170 -0.000026 0.119275 0.019152 31O 2px -0.003168 0.004767 0.027850 0.011715 -0.163517 -0.015280 31O 2py -0.004587 0.004088 0.010935 0.001936 -0.129171 -0.037666 31O 3pz 0.010801 -0.017613 -0.014674 -0.006441 0.149041 0.072330 31O 3px 0.002145 -0.010773 -0.019083 -0.006621 -0.470010 0.161797 31O 3py 0.015641 -0.011513 0.022851 0.016694 -0.101647 -0.111383 31O 1dz2 -0.003736 0.002550 0.011411 0.005472 -0.018568 -0.026849 31O 1dxz -0.012909 0.003644 0.005564 0.003203 0.013607 -0.027203 31O 1dyz 0.005634 -0.002397 -0.017991 -0.012895 -0.037254 0.071793 31O 1dx2y2 -0.005486 0.000584 -0.029173 -0.021517 -0.010498 0.046421 31O 1dxy -0.006448 0.001348 0.003016 0.000381 -0.028565 0.027750 31O 2dz2 0.000204 -0.000997 -0.000000 0.004199 -0.000847 -0.007592 31O 2dxz 0.004468 0.000114 0.002804 0.001103 -0.045028 0.000419 31O 2dyz -0.002194 0.001575 0.009448 0.002213 -0.042366 -0.026301 31O 2dx2y2 0.001481 -0.000534 0.000329 0.002446 -0.008088 -0.008478 31O 2dxy 0.003014 -0.001279 -0.003283 0.001017 0.057698 0.006579 31O 1f0 -0.002084 -0.003472 0.011582 0.023933 0.099156 -0.061967 31O 1f+1 0.005461 -0.003717 -0.023656 -0.015950 -0.064781 0.078900 31O 1f-1 -0.000761 0.003783 0.009515 -0.009605 0.009278 -0.036725 31O 1f+2 0.001744 0.001626 -0.011565 -0.018184 -0.024684 0.007895 31O 1f-2 -0.001807 -0.000584 -0.002225 -0.003270 -0.016443 0.000748 31O 1f+3 -0.003075 -0.001024 -0.037197 -0.027026 -0.121296 0.095380 31O 1f-3 0.001905 -0.006173 -0.014969 0.000933 -0.028346 0.026519 32O 1s -0.000078 0.000054 0.000373 -0.000133 0.000010 0.000468 32O 2s -0.000231 0.000198 0.001110 -0.000459 0.000041 0.001439 32O 3s 0.001971 -0.002583 -0.008764 0.005029 -0.000668 -0.013174 32O 4s -0.003729 0.005641 0.017664 -0.013191 0.001523 0.033264 32O 5s 0.010616 -0.000556 -0.058310 0.021338 0.002532 -0.089915 32O 1pz -0.000130 0.000164 -0.001287 0.000341 -0.002752 -0.001992 32O 1px -0.000391 0.000667 0.002847 -0.000765 -0.000807 0.003726 32O 1py 0.001022 -0.000648 -0.001276 0.000127 -0.000437 -0.002557 32O 2pz -0.000662 -0.000333 0.003444 0.022592 0.014238 -0.002187 32O 2px 0.000024 -0.002648 -0.000473 0.009021 0.004108 -0.005000 32O 2py -0.002307 0.002712 -0.002900 -0.000760 0.001620 0.002604 32O 3pz -0.003541 0.002981 -0.001306 0.033560 -0.007955 -0.021442 32O 3px -0.006349 0.002408 0.008283 0.016068 0.000912 0.002410 32O 3py 0.009103 0.001379 -0.014509 0.003811 -0.000291 -0.039648 32O 1dz2 -0.002356 0.000664 0.002526 -0.008083 -0.001044 0.006782 32O 1dxz -0.000983 0.000755 0.001484 0.005799 0.002306 0.001099 32O 1dyz 0.000399 -0.000880 0.002148 0.010731 0.001758 -0.000811 32O 1dx2y2 -0.002685 0.000253 0.003108 0.006829 0.001038 -0.001984 32O 1dxy 0.000291 0.000588 -0.003542 0.005792 0.000594 -0.007839 32O 2dz2 0.000814 -0.000736 -0.000901 0.008395 0.002008 -0.003189 32O 2dxz 0.000665 0.000422 -0.002516 -0.009160 -0.002190 0.001685 32O 2dyz -0.000885 0.000464 -0.000634 0.010122 0.003666 -0.003773 32O 2dx2y2 0.001067 -0.000289 0.000403 -0.005331 -0.001175 0.002430 32O 2dxy -0.000356 -0.001710 0.005639 0.003551 0.001275 0.004102 32O 1f0 0.000194 -0.001971 0.011219 0.019319 -0.000303 0.002554 32O 1f+1 -0.003088 0.003188 -0.003929 0.037100 0.005046 -0.011252 32O 1f-1 -0.001681 0.001863 -0.002963 -0.006533 -0.001746 0.001128 32O 1f+2 0.000559 -0.001425 -0.002687 -0.005634 -0.001060 -0.002175 32O 1f-2 -0.001803 0.001830 -0.003792 0.009065 0.004590 -0.001202 32O 1f+3 0.001926 -0.004896 0.010766 0.004777 -0.001304 0.013466 32O 1f-3 0.000114 -0.002257 -0.006906 -0.003748 -0.001408 -0.001691 33O 1s 0.000049 0.000033 0.000258 -0.000334 -0.002102 -0.000208 33O 2s 0.000178 0.000117 0.001070 -0.001490 -0.008064 -0.002448 33O 3s -0.002224 -0.001759 -0.017510 0.026519 0.109946 0.056496 33O 4s 0.006836 0.005916 0.059472 -0.094071 -0.352180 -0.234793 33O 5s -0.035620 0.004109 0.008735 -0.002670 -0.581926 0.497101 33O 1pz -0.000076 -0.000382 -0.004100 0.004815 0.013885 0.018994 33O 1px 0.000033 0.000013 0.006314 -0.009250 -0.021587 -0.004239 33O 1py -0.000702 0.000761 0.001947 -0.000590 0.000382 0.009964 33O 2pz -0.002695 0.003152 0.022884 -0.033932 -0.159497 -0.048645 33O 2px -0.000213 -0.002466 -0.032143 0.052581 0.189792 0.045246 33O 2py 0.003162 -0.002068 -0.004210 0.000883 -0.023117 -0.018652 33O 3pz 0.017598 -0.010838 0.024438 -0.041081 -0.172564 -0.143883 33O 3px 0.013596 -0.008011 0.000444 0.001830 0.428628 -0.177041 33O 3py -0.007067 0.017106 0.012936 -0.029516 0.074452 -0.137951 33O 1dz2 -0.006517 0.002392 -0.018537 0.023375 -0.006159 0.088615 33O 1dxz -0.008348 0.002579 0.002299 -0.005814 -0.009270 0.015488 33O 1dyz -0.000559 -0.000446 -0.009856 0.014668 -0.034420 0.081300 33O 1dx2y2 -0.010325 0.003022 0.013665 -0.019887 -0.003432 -0.042429 33O 1dxy 0.007931 -0.001462 0.013222 -0.019080 -0.026260 -0.005318 33O 2dz2 0.001107 -0.001097 0.006667 -0.004079 -0.025268 -0.020117 33O 2dxz 0.002715 -0.001585 -0.007596 0.016156 0.073567 0.016551 33O 2dyz 0.000420 0.000635 0.002120 -0.006530 -0.012328 -0.031073 33O 2dx2y2 0.004167 -0.000240 0.005062 -0.005607 -0.028546 -0.006689 33O 2dxy -0.003114 -0.000154 -0.001108 0.002716 0.024056 0.002330 33O 1f0 0.000895 -0.005741 0.003266 0.020944 -0.031031 0.012215 33O 1f+1 0.005736 -0.002441 0.017547 -0.021249 0.045747 -0.076128 33O 1f-1 0.006293 -0.001120 0.001956 -0.006095 0.067292 -0.080019 33O 1f+2 0.003760 -0.002047 0.015314 -0.010164 0.039758 -0.051264 33O 1f-2 -0.001679 0.000546 0.008683 -0.009471 0.027168 -0.025345 33O 1f+3 0.000570 -0.005392 0.027585 -0.016586 0.080941 -0.101116 33O 1f-3 -0.000305 0.002236 0.015903 -0.027984 0.063747 -0.086231 34O 1s -0.000006 -0.000045 -0.000634 -0.000476 -0.002461 0.002660 34O 2s -0.000012 -0.000145 -0.002954 -0.002126 -0.008607 0.009338 34O 3s -0.000109 0.001867 0.051730 0.035829 0.111456 -0.120223 34O 4s 0.000522 -0.006668 -0.200470 -0.138061 -0.357341 0.402164 34O 5s 0.025476 0.021948 0.095413 0.037563 -0.250044 -0.107607 34O 1pz -0.000441 0.000567 0.003394 -0.001693 -0.016910 0.016580 34O 1px -0.000468 0.000181 0.016639 0.011133 0.038737 -0.028420 34O 1py -0.000351 0.000424 -0.005095 -0.005680 0.015526 -0.002500 34O 2pz 0.001111 -0.003580 -0.005413 0.011777 0.044652 -0.058127 34O 2px 0.003336 -0.001466 -0.114188 -0.076931 -0.256680 0.188912 34O 2py 0.000380 -0.002859 0.020418 0.026045 -0.002513 -0.017565 34O 3pz -0.017956 0.013470 -0.002821 -0.021132 0.104004 0.055380 34O 3px 0.010272 0.003487 0.046490 -0.006910 0.027925 -0.001065 34O 3py -0.008705 0.020047 0.036763 -0.020766 -0.140439 -0.011873 34O 1dz2 0.001004 -0.014350 -0.023939 0.029303 0.004326 -0.019393 34O 1dxz -0.000265 0.004669 0.008860 0.022002 0.020039 -0.041112 34O 1dyz -0.000993 0.004960 -0.019994 -0.033602 0.005891 0.023181 34O 1dx2y2 0.001511 -0.006943 -0.034912 0.005147 -0.025794 0.016664 34O 1dxy 0.000866 0.004694 -0.019669 -0.016372 -0.017480 0.034132 34O 2dz2 -0.000604 0.004979 0.024956 -0.002221 0.026476 -0.012810 34O 2dxz -0.000929 -0.002036 0.003621 -0.006025 -0.003685 -0.001755 34O 2dyz 0.000298 -0.001671 0.002629 0.011360 0.001616 -0.002550 34O 2dx2y2 0.000354 0.000997 -0.015470 -0.021908 -0.032881 0.033772 34O 2dxy -0.000435 -0.002913 0.013862 0.008479 0.025816 -0.017818 34O 1f0 0.001006 0.003055 -0.019034 -0.017012 -0.043591 0.048720 34O 1f+1 -0.006817 0.003194 0.021062 0.002908 -0.002823 0.005813 34O 1f-1 0.001370 -0.004912 0.001217 0.009391 0.010347 -0.014335 34O 1f+2 0.000613 -0.000335 0.029285 0.016530 -0.027517 -0.028330 34O 1f-2 0.001630 0.002164 0.006270 0.001935 -0.091763 0.018237 34O 1f+3 0.002994 0.002018 0.027145 0.030213 0.073570 -0.058323 34O 1f-3 -0.004600 0.006623 0.022966 0.011584 0.010933 -0.027695 35O 1s 0.000108 -0.000021 0.000489 -0.000496 0.001884 -0.003220 35O 2s 0.000365 -0.000068 0.002159 -0.002459 0.006548 -0.011363 35O 3s -0.004133 0.000596 -0.036216 0.045456 -0.085666 0.150454 35O 4s 0.012123 -0.000958 0.140723 -0.183466 0.278200 -0.508573 35O 5s -0.025472 -0.024508 -0.069003 0.154147 0.248530 0.100168 35O 1pz -0.000165 -0.000127 -0.003483 0.003000 0.018784 -0.016109 35O 1px -0.001441 0.001100 -0.010572 0.013141 -0.032806 0.037087 35O 1py 0.000278 -0.000495 -0.002965 0.009485 -0.002326 0.010781 35O 2pz 0.000414 -0.001605 0.014725 -0.007808 -0.026606 0.034439 35O 2px 0.005277 -0.005492 0.072470 -0.091109 0.206525 -0.241640 35O 2py -0.000428 0.002604 0.022365 -0.050716 0.067769 -0.097481 35O 3pz -0.007757 0.018146 0.011513 -0.055564 -0.153571 -0.081621 35O 3px -0.020709 0.003657 -0.031655 0.101099 0.001412 -0.007071 35O 3py 0.011355 -0.014639 0.030613 0.027522 -0.104959 -0.027377 35O 1dz2 0.001069 -0.012590 0.016921 0.039413 -0.008089 0.037621 35O 1dxz 0.000346 0.000281 -0.000821 0.020416 -0.015637 0.055131 35O 1dyz -0.001864 0.008358 -0.038969 0.023382 -0.000127 0.031381 35O 1dx2y2 0.002036 -0.002073 0.029273 -0.004041 0.016762 -0.032747 35O 1dxy 0.000127 -0.008848 0.002205 0.009924 0.004103 0.006447 35O 2dz2 -0.000698 0.003995 -0.020031 0.001169 -0.015927 0.023232 35O 2dxz -0.000274 -0.000698 -0.000814 -0.009770 0.014566 -0.010614 35O 2dyz 0.000303 -0.003022 0.012354 -0.004513 0.009061 -0.001227 35O 2dx2y2 -0.000455 -0.000612 0.001539 -0.018739 0.016793 -0.032105 35O 2dxy 0.000597 0.003596 0.012283 -0.019949 0.028292 -0.039673 35O 1f0 -0.001670 0.006469 0.012745 -0.024682 0.004902 -0.056594 35O 1f+1 -0.006539 0.001097 -0.020199 0.016217 -0.049510 0.033749 35O 1f-1 -0.002208 0.000242 -0.004652 0.000319 -0.064172 0.030938 35O 1f+2 -0.003454 0.000247 -0.023806 0.023441 0.061512 0.033098 35O 1f-2 0.002536 0.001399 -0.010465 0.013507 -0.072447 0.062836 35O 1f+3 -0.001474 0.004477 -0.022908 0.034014 -0.013186 0.063136 35O 1f-3 0.004632 -0.003226 -0.008307 0.023120 0.002624 0.028670 642 643 644 645 646 647 5.71631 5.72375 5.74151 5.75117 5.75188 5.76382 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000030 0.002976 -0.000031 0.000345 0.000110 -0.001229 0Cu 2s 0.000078 0.003972 -0.000066 0.000245 0.000075 -0.004761 0Cu 3s 0.000540 0.047645 -0.000532 0.005176 0.001638 -0.024789 0Cu 4s -0.001412 -0.082155 0.001138 -0.006685 -0.002026 0.076171 0Cu 5s 0.008145 0.112824 -0.011322 0.003850 0.005062 -0.510200 0Cu 6s -0.002944 -0.062479 0.001150 -0.044057 -0.016038 -0.029484 0Cu 1pz -0.005207 0.000278 -0.000243 -0.000497 0.000043 -0.003352 0Cu 1px -0.002042 0.000377 -0.000109 0.000332 0.000444 0.010187 0Cu 1py 0.001775 0.000423 -0.000070 -0.000269 -0.000455 0.002105 0Cu 2pz 0.024568 -0.000948 0.001344 0.000216 0.003208 0.014197 0Cu 2px 0.009602 -0.002414 0.000553 -0.001307 -0.000445 -0.043228 0Cu 2py -0.008434 -0.001826 0.000364 -0.002431 0.000161 -0.008782 0Cu 3pz -0.068204 0.002839 -0.005143 0.014258 -0.033694 -0.033001 0Cu 3px -0.026893 0.003067 -0.001935 0.002367 -0.009900 0.101166 0Cu 3py 0.023941 0.003167 -0.001298 0.033281 0.013518 0.019152 0Cu 1dz2 0.006034 0.000835 0.004451 -0.001891 -0.001180 -0.026277 0Cu 1dxz -0.008647 0.000368 -0.001376 -0.003632 -0.001260 -0.035581 0Cu 1dyz -0.002000 0.000263 0.011097 -0.000620 -0.001096 -0.007038 0Cu 1dx2y2 -0.006408 0.000519 0.000738 0.004560 0.001616 0.052857 0Cu 1dxy 0.002807 -0.001137 0.004154 0.002329 0.000186 0.022408 0Cu 2dz2 -0.014101 -0.005287 -0.019222 0.005567 0.001759 0.069382 0Cu 2dxz 0.019931 -0.005067 0.004602 0.008085 0.005453 0.094070 0Cu 2dyz 0.005540 -0.001538 -0.048469 0.001611 0.003591 0.018203 0Cu 2dx2y2 0.015923 0.004976 -0.004656 -0.011430 -0.003132 -0.139718 0Cu 2dxy -0.006102 0.005682 -0.018570 -0.008679 -0.001617 -0.059009 0Cu 3dz2 0.019243 0.024298 0.088114 -0.019622 0.010873 -0.149112 0Cu 3dxz -0.023598 0.025632 -0.016402 0.000300 -0.036182 -0.201565 0Cu 3dyz -0.009147 0.006847 0.221014 -0.005580 -0.021666 -0.037252 0Cu 3dx2y2 -0.025687 -0.035342 0.026457 0.017588 -0.008865 0.300057 0Cu 3dxy 0.006107 -0.022787 0.086050 0.049261 0.015244 0.124964 0Cu 4pz 0.369998 -0.037834 0.043449 -0.182185 0.342425 0.088018 0Cu 4px 0.149480 0.066377 0.018107 -0.002671 0.128680 -0.276051 0Cu 4py -0.138714 0.010097 0.007804 -0.358929 -0.172467 -0.046306 0Cu 4dz2 -0.039759 0.002906 -0.039212 -0.025518 0.066083 -0.085818 0Cu 4dxz -0.000672 -0.006558 -0.000190 0.025984 -0.043817 -0.132220 0Cu 4dyz -0.174610 0.017540 -0.126190 -0.048480 0.109339 -0.009650 0Cu 4dx2y2 -0.035728 -0.039556 -0.008511 -0.033767 -0.018022 0.226366 0Cu 4dxy -0.047076 -0.050377 -0.046523 0.015094 0.056370 0.099361 0Cu 1f0 0.106634 0.312541 0.026289 -0.096687 -0.113537 -0.183003 0Cu 1f+1 0.406528 -0.280450 0.007978 -0.049863 0.066741 0.151498 0Cu 1f-1 0.164322 -0.050989 0.051015 -0.235011 0.069942 0.027312 0Cu 1f+2 -0.474830 -0.405296 -0.021210 0.066434 -0.209785 0.244809 0Cu 1f-2 -0.324853 -0.140355 -0.060776 -0.155160 -0.085581 0.098496 0Cu 1f+3 0.340041 -0.506568 0.020177 0.049430 0.158455 0.285350 0Cu 1f-3 -0.091891 -0.276501 0.036982 -0.063506 -0.044061 0.176020 1Cu 1s 0.000212 0.001349 0.000069 -0.000118 0.000008 0.002065 1Cu 2s 0.000191 -0.000002 0.000108 -0.000036 0.000148 0.005258 1Cu 3s 0.003242 0.018614 0.001133 -0.001694 0.000351 0.037169 1Cu 4s -0.004565 -0.013569 -0.001993 0.001210 -0.002094 -0.091435 1Cu 5s 0.001513 -0.208069 -0.000525 0.032752 0.027730 0.446435 1Cu 6s -0.011502 -0.075404 0.008308 -0.001144 -0.002993 -0.000898 1Cu 1pz -0.002741 0.001870 0.000521 -0.003797 0.006855 -0.002856 1Cu 1px -0.001527 -0.005056 0.000128 0.000584 0.003126 0.008491 1Cu 1py 0.001208 -0.001571 0.000142 -0.007167 -0.003315 0.002080 1Cu 2pz 0.010314 -0.007991 -0.002303 0.016623 -0.030081 0.012146 1Cu 2px 0.005996 0.021804 -0.000571 -0.002536 -0.013690 -0.036156 1Cu 2py -0.004670 0.006671 -0.000602 0.031459 0.014544 -0.008914 1Cu 3pz -0.010203 0.017056 0.006210 -0.042627 0.077191 -0.029115 1Cu 3px -0.008562 -0.047634 0.001595 0.006491 0.034912 0.087468 1Cu 3py 0.006107 -0.014452 0.001367 -0.080726 -0.037611 0.021822 1Cu 1dz2 -0.002379 -0.012074 -0.007428 -0.002941 0.007869 0.023736 1Cu 1dxz 0.001496 -0.018245 0.002236 0.009337 -0.009937 0.031369 1Cu 1dyz 0.001305 -0.003734 -0.018718 -0.003511 -0.003389 0.006638 1Cu 1dx2y2 0.003995 0.026405 -0.001310 -0.005894 -0.009352 -0.046293 1Cu 1dxy -0.000263 0.010374 -0.007501 0.011942 0.004981 -0.021177 1Cu 2dz2 0.004386 0.029917 0.020663 0.007401 -0.020102 -0.063541 1Cu 2dxz -0.000942 0.044907 -0.005710 -0.024038 0.024852 -0.084138 1Cu 2dyz -0.001911 0.009200 0.052428 0.009491 0.008463 -0.017522 1Cu 2dx2y2 -0.008561 -0.065224 0.004303 0.015462 0.023935 0.124144 1Cu 2dxy -0.000040 -0.025222 0.021078 -0.029537 -0.012511 0.056489 1Cu 3dz2 0.006676 -0.058068 -0.070920 -0.013413 0.037610 0.140820 1Cu 3dxz -0.023935 -0.084464 0.013619 0.046704 -0.042432 0.185112 1Cu 3dyz -0.007703 -0.017282 -0.181996 -0.022007 -0.015210 0.038185 1Cu 3dx2y2 0.002695 0.125254 -0.021042 -0.032627 -0.045229 -0.273950 1Cu 3dxy 0.007428 0.046135 -0.073090 0.047880 0.021405 -0.123359 1Cu 4pz -0.047697 -0.021277 -0.026441 0.228376 -0.408425 0.090018 1Cu 4px -0.006515 0.061288 -0.008366 -0.015880 -0.175850 -0.275351 1Cu 4py 0.008738 0.030907 -0.007013 0.425941 0.211364 -0.086854 1Cu 4dz2 0.047541 -0.057550 0.231561 0.009793 0.014208 0.063034 1Cu 4dxz -0.030713 -0.091992 -0.049925 0.041223 -0.018765 0.097073 1Cu 4dyz 0.120709 -0.006066 0.617961 0.038331 -0.068075 0.004507 1Cu 4dx2y2 0.001638 0.104658 0.078504 -0.027116 -0.044630 -0.191982 1Cu 4dxy 0.040474 0.012054 0.238187 0.060880 0.003427 -0.111197 1Cu 1f0 0.163769 -0.192691 0.228408 0.208566 0.175478 -0.334159 1Cu 1f+1 0.305698 0.152231 -0.267045 0.172528 -0.195237 0.254238 1Cu 1f-1 -0.049313 0.029058 0.309561 0.573004 -0.181925 0.011835 1Cu 1f+2 -0.085399 0.278379 0.222206 -0.146274 0.546080 0.407627 1Cu 1f-2 -0.072630 0.100189 -0.667114 0.366269 0.298936 0.127858 1Cu 1f+3 0.114845 0.288269 0.052067 -0.091881 -0.378226 0.501057 1Cu 1f-3 -0.053931 0.167853 0.390932 0.289100 0.121271 0.278972 2C 1s -0.000580 -0.001703 0.001008 0.000327 -0.000252 -0.000328 2C 2s -0.001581 -0.001058 0.000456 -0.001327 0.000441 0.000072 2C 3s 0.003401 -0.093184 0.020133 0.043186 -0.017231 -0.029634 2C 4s 0.119677 0.554839 -0.068527 -0.033651 -0.010508 0.156362 2C 5s -0.615563 -0.028840 0.165784 -0.286352 0.191642 0.003458 2C 1pz 0.009309 -0.007914 0.001434 0.012179 -0.008286 -0.006389 2C 1px 0.007331 -0.004796 -0.002444 -0.010739 0.005349 0.009925 2C 1py 0.004281 -0.006398 -0.001379 0.005692 0.000698 -0.000815 2C 2pz 0.076062 0.312319 -0.041704 -0.033008 0.026365 0.124281 2C 2px -0.036181 0.100037 0.057833 0.155967 -0.082394 -0.116754 2C 2py 0.053775 0.214807 0.018655 0.011367 -0.055370 0.037411 2C 3pz -0.131261 0.010213 0.049897 -0.066725 0.031006 0.010104 2C 3px -0.024705 -0.000155 -0.018329 -0.076763 0.042207 0.006573 2C 3py -0.079710 0.031906 -0.008621 -0.038268 0.043681 0.009992 2C 1dz2 0.006033 0.012309 -0.011934 -0.021744 0.010032 0.012530 2C 1dxz -0.005473 0.010661 0.008705 0.015842 -0.011432 -0.012140 2C 1dyz 0.002615 0.022210 -0.007846 -0.008303 0.005278 0.005587 2C 1dx2y2 -0.002241 -0.006390 0.004250 0.007675 -0.002616 -0.002738 2C 1dxy -0.006033 0.007986 0.006713 0.013914 -0.006874 -0.009296 2C 2dz2 0.023957 0.062266 -0.015989 -0.029893 0.021668 0.062719 2C 2dxz -0.025144 0.057016 0.031634 0.080377 -0.052319 -0.060660 2C 2dyz 0.031779 0.114656 -0.023623 -0.021525 0.003655 0.028612 2C 2dx2y2 -0.016738 -0.038461 0.008182 0.014365 0.004096 -0.022750 2C 2dxy -0.016635 0.034787 0.007646 0.044056 -0.017527 -0.042170 2C 1f0 0.007014 0.003961 -0.018020 -0.039523 0.023826 0.028214 2C 1f+1 -0.019090 0.026249 -0.008432 0.008434 -0.006663 -0.019550 2C 1f-1 0.003462 0.030342 -0.020317 -0.032918 0.014489 0.018598 2C 1f+2 -0.004511 -0.019172 0.019850 0.030449 -0.016469 -0.014809 2C 1f-2 -0.012950 0.024365 0.004414 0.030041 -0.015534 -0.025709 2C 1f+3 -0.003320 0.002997 0.006178 0.014954 -0.006367 -0.010982 2C 1f-3 0.004296 0.010494 -0.016724 -0.025200 0.014376 0.009588 3C 1s -0.000577 -0.001650 -0.001046 -0.000353 -0.000491 -0.000360 3C 2s -0.002895 -0.000879 -0.000645 0.000338 0.001068 -0.000362 3C 3s 0.047631 -0.099500 -0.006703 -0.016722 -0.040989 -0.013091 3C 4s -0.024846 0.582462 -0.004101 -0.012158 0.025962 0.095552 3C 5s -0.429004 -0.022484 -0.149131 0.249831 0.390276 -0.026430 3C 1pz 0.010902 -0.005136 0.000363 -0.003167 -0.011394 -0.004029 3C 1px 0.012288 -0.007566 0.005088 0.006394 0.008770 0.009251 3C 1py -0.009388 0.008788 0.000533 0.008018 0.011044 0.002710 3C 2pz -0.027070 0.181401 -0.004868 -0.011333 0.056854 0.075442 3C 2px -0.087973 0.168903 -0.104552 -0.112518 -0.159158 -0.096349 3C 2py -0.073007 -0.323658 -0.004980 -0.010765 0.002049 -0.081906 3C 3pz -0.038204 0.032274 -0.010693 0.035850 0.025183 0.004076 3C 3px 0.009901 0.016217 0.041624 0.054117 0.073933 -0.001312 3C 3py 0.144331 -0.012842 0.058664 -0.044496 -0.097478 0.006757 3C 1dz2 0.003761 -0.007025 0.004517 0.003647 0.006046 0.003384 3C 1dxz -0.007088 0.009462 -0.003524 -0.005083 -0.004925 -0.004469 3C 1dyz -0.004873 -0.017427 -0.011485 -0.010290 -0.015840 -0.008560 3C 1dx2y2 -0.000865 -0.011898 -0.012023 -0.008767 -0.020744 -0.009656 3C 1dxy 0.013192 -0.017956 0.009929 0.010131 0.016960 0.009926 3C 2dz2 -0.011288 -0.024260 0.008204 0.006795 0.032591 0.016947 3C 2dxz -0.030594 0.057388 -0.009160 -0.023046 -0.025757 -0.017922 3C 2dyz -0.018248 -0.091481 -0.031760 -0.026346 -0.047829 -0.049569 3C 2dx2y2 -0.020933 -0.062318 0.000927 -0.009555 -0.024719 -0.052292 3C 2dxy 0.032017 -0.093342 0.029570 0.047752 0.071431 0.054561 3C 1f0 0.004319 -0.013946 -0.000343 -0.003126 -0.004250 -0.003453 3C 1f+1 -0.005855 0.007732 0.015886 0.015420 0.023392 0.006656 3C 1f-1 -0.007637 0.005195 -0.008216 -0.008090 -0.019655 -0.011758 3C 1f+2 0.000043 -0.017120 -0.021116 -0.022641 -0.045890 -0.023990 3C 1f-2 0.025746 -0.030375 -0.006421 0.002263 0.006025 0.012429 3C 1f+3 -0.028433 0.036508 0.008056 -0.005885 -0.005480 -0.019145 3C 1f-3 -0.007633 -0.007249 -0.029996 -0.031933 -0.054831 -0.028741 4C 1s -0.003784 0.002919 -0.005701 -0.009035 0.004300 0.001250 4C 2s -0.006613 0.003715 -0.010137 -0.015646 0.007295 0.001898 4C 3s -0.012872 0.003161 0.111027 -0.023133 0.026157 -0.002606 4C 4s 0.193981 -0.074606 -0.293355 0.519007 -0.315322 -0.020108 4C 5s 0.271645 0.180193 -0.399140 0.105832 -0.150658 0.055915 4C 1pz -0.005556 -0.031530 0.028352 0.006103 -0.000570 -0.014884 4C 1px -0.007242 -0.009773 -0.021016 0.000859 0.001641 0.016528 4C 1py -0.008537 -0.020952 0.008427 0.003323 0.001883 -0.001978 4C 2pz 0.251937 0.380253 -0.306926 0.115371 -0.076835 0.264724 4C 2px -0.029737 0.189604 0.688758 0.425444 -0.282297 -0.487013 4C 2py 0.141610 0.284144 0.092352 0.258221 -0.156508 -0.039852 4C 3pz -0.450534 0.112288 -0.063255 -0.262654 0.134321 0.021384 4C 3px -0.032234 -0.046050 0.122134 -0.022110 0.002431 0.128543 4C 3py -0.256480 0.035554 0.018962 -0.182499 0.050641 0.062033 4C 1dz2 0.025220 -0.015799 0.027427 0.038610 -0.030995 -0.013101 4C 1dxz 0.004743 -0.015639 0.022805 0.010531 -0.008254 0.009149 4C 1dyz 0.032338 -0.025697 0.044098 0.083592 -0.034417 -0.011992 4C 1dx2y2 0.008350 0.012292 -0.016953 -0.010572 -0.000654 0.005971 4C 1dxy 0.009879 -0.005398 0.010074 0.022046 -0.013189 0.005628 4C 2dz2 -0.043112 -0.173357 -0.162169 -0.232087 0.181885 0.158349 4C 2dxz -0.184234 0.003622 0.287065 0.244319 -0.132542 -0.350272 4C 2dyz -0.006256 -0.132737 -0.021892 -0.021789 -0.005845 -0.027049 4C 2dx2y2 0.056893 0.110822 -0.002889 0.164390 -0.079397 0.002338 4C 2dxy -0.038359 0.069538 0.200716 0.310495 -0.182025 -0.246571 4C 1f0 -0.019299 0.020883 0.006598 -0.011750 0.014558 -0.029086 4C 1f+1 -0.020166 0.003100 -0.035524 -0.094201 0.048527 0.035331 4C 1f-1 0.018079 0.039025 -0.003638 0.030417 -0.017923 0.000920 4C 1f+2 -0.000036 -0.024306 -0.004993 0.050189 -0.025561 0.021443 4C 1f-2 0.023446 -0.000904 -0.009468 -0.028187 0.019566 0.033683 4C 1f+3 0.019370 -0.005118 -0.019502 0.016500 0.003600 0.035697 4C 1f-3 -0.039131 0.003865 -0.034038 -0.051262 0.027846 0.018656 5C 1s -0.007937 0.003095 0.006141 0.004869 0.009236 0.000491 5C 2s -0.013774 0.004005 0.011182 0.008579 0.016261 0.000659 5C 3s -0.000976 0.005705 -0.135109 -0.005383 -0.006534 -0.015142 5C 4s 0.321883 -0.092478 0.377541 -0.189369 -0.385095 0.060822 5C 5s 0.139399 0.174599 0.402402 -0.094011 -0.083067 0.053569 5C 1pz 0.001057 -0.019122 -0.019857 -0.000742 -0.002384 -0.009974 5C 1px 0.002483 -0.013842 0.017871 -0.000367 -0.008288 0.012891 5C 1py -0.003120 0.032268 0.024397 0.002882 0.006247 0.010377 5C 2pz 0.207225 0.198676 0.267982 -0.003253 -0.039988 0.203109 5C 2px -0.124953 0.292451 -0.751455 -0.299166 -0.435897 -0.416444 5C 2py -0.249517 -0.391768 -0.201204 0.088225 0.150601 -0.188016 5C 3pz -0.263927 0.064293 0.033271 0.082150 0.203103 -0.056315 5C 3px -0.223657 -0.008130 -0.134648 0.061859 0.174870 0.138387 5C 3py 0.411348 -0.122669 -0.025623 -0.188599 -0.324034 0.043826 5C 1dz2 -0.015824 0.002652 0.007573 0.020783 0.018852 -0.006432 5C 1dxz 0.018125 -0.012863 -0.020961 -0.006901 -0.019477 0.004818 5C 1dyz -0.070563 0.021859 0.034751 0.034903 0.076447 0.006823 5C 1dx2y2 -0.020152 0.019528 0.027293 0.022733 0.027193 0.008443 5C 1dxy -0.030838 0.019602 0.035657 0.018688 0.040312 -0.008030 5C 2dz2 -0.040012 -0.040662 0.094717 0.078759 0.194143 0.101129 5C 2dxz -0.187935 -0.036972 -0.167777 -0.063616 -0.075118 -0.178039 5C 2dyz -0.073448 0.149516 -0.181936 -0.075324 -0.143053 -0.123603 5C 2dx2y2 -0.010733 0.217056 -0.190915 -0.212561 -0.303033 -0.135870 5C 2dxy 0.208225 0.005378 0.295794 0.168877 0.262212 0.308708 5C 1f0 -0.043505 -0.014683 -0.004607 0.019958 0.054915 -0.025599 5C 1f+1 -0.044999 0.003100 0.027282 0.021075 0.032804 0.010414 5C 1f-1 0.007438 -0.006385 0.007605 0.019716 0.021952 0.012369 5C 1f+2 -0.020502 -0.035022 0.025298 0.022990 0.032461 0.033853 5C 1f-2 0.003518 -0.016916 -0.006084 -0.037526 -0.066944 -0.005556 5C 1f+3 -0.018461 0.010747 0.042514 0.028346 0.062599 0.040180 5C 1f-3 0.064582 -0.025354 0.001572 -0.019661 -0.030987 0.036279 6C 1s 0.006642 0.002168 0.006115 -0.004277 -0.009169 0.001290 6C 2s 0.011452 0.002482 0.010849 -0.007435 -0.015770 0.001814 6C 3s 0.015758 -0.004826 -0.111963 -0.012048 -0.036161 0.016244 6C 4s -0.328387 -0.007298 0.276969 0.247901 0.592853 -0.114661 6C 5s -0.206217 0.194661 0.404916 0.092106 0.155088 0.028967 6C 1pz -0.001527 0.021368 0.004222 0.000537 -0.001966 -0.000789 6C 1px 0.007408 0.005822 0.033504 0.003994 -0.003490 0.017508 6C 1py -0.000075 -0.033126 -0.015410 0.000696 0.005248 -0.004619 6C 2pz 0.074881 -0.294158 0.197345 -0.141077 -0.299723 0.113859 6C 2px 0.215446 -0.041816 -0.750106 0.070975 0.301500 -0.516031 6C 2py -0.149766 0.461012 -0.075578 0.189879 0.328992 -0.021627 6C 3pz -0.295512 0.005786 0.036994 0.057761 0.126015 -0.065818 6C 3px -0.258270 -0.065326 -0.128990 0.041586 0.120334 0.126357 6C 3py 0.465618 0.042998 -0.010341 -0.139778 -0.195272 0.078199 6C 1dz2 0.013917 -0.002579 0.003374 -0.017523 -0.019802 0.007880 6C 1dxz -0.014034 -0.006537 -0.016332 0.001461 0.020193 -0.009992 6C 1dyz 0.060571 0.015942 0.043917 -0.031688 -0.080163 0.006650 6C 1dx2y2 0.011288 0.020608 0.036279 -0.022138 -0.031320 0.002889 6C 1dxy 0.026893 0.008477 0.022116 -0.020239 -0.037664 0.017408 6C 2dz2 0.149820 0.012639 -0.113057 0.034528 0.020402 -0.112429 6C 2dxz 0.008255 -0.144708 0.150699 -0.110603 -0.276709 0.155222 6C 2dyz -0.067725 0.055999 0.115527 -0.088352 -0.179626 0.185374 6C 2dx2y2 -0.168985 0.113631 0.196344 0.008392 -0.084107 0.223575 6C 2dxy 0.113586 0.189496 -0.289771 0.178705 0.371961 -0.294379 6C 1f0 -0.050454 0.028233 -0.026431 0.022875 0.038729 -0.018872 6C 1f+1 -0.019344 -0.000193 -0.004785 0.026497 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31O 2dz2 -0.005323 -0.004550 -0.006976 -0.000141 0.014101 -0.003172 31O 2dxz -0.015063 0.020031 -0.035500 0.024925 0.062618 -0.024104 31O 2dyz -0.037676 0.016818 -0.034234 0.007783 0.018307 -0.035785 31O 2dx2y2 -0.011751 0.008325 0.001757 -0.018957 -0.028121 -0.009879 31O 2dxy 0.004256 -0.027571 0.041265 -0.032866 -0.072772 0.030891 31O 1f0 -0.095853 -0.019806 0.039294 -0.024901 -0.048765 0.041534 31O 1f+1 0.062451 0.008505 -0.012398 -0.002211 -0.003353 -0.031501 31O 1f-1 -0.003781 0.004214 0.034656 -0.035993 -0.052347 0.026087 31O 1f+2 0.020647 0.014289 0.073507 -0.065715 -0.149057 0.036134 31O 1f-2 0.011138 0.001538 0.010321 -0.010256 -0.006485 -0.007310 31O 1f+3 0.132589 0.022579 -0.019086 -0.012854 -0.011518 -0.040066 31O 1f-3 -0.005621 0.025405 0.054720 -0.051084 -0.107995 0.035347 32O 1s 0.000075 0.001267 -0.000028 -0.000122 -0.000022 0.002161 32O 2s 0.000221 0.004507 -0.000124 -0.000421 -0.000047 0.006584 32O 3s -0.001796 -0.053783 0.002097 0.005191 0.000005 -0.052401 32O 4s 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0.009321 -0.007774 -0.007573 -0.011677 32O 2dz2 0.006739 -0.002844 0.006686 0.002065 -0.003886 -0.020360 32O 2dxz -0.009186 -0.010326 -0.009652 -0.003155 0.005038 -0.023638 32O 2dyz 0.006618 0.000460 0.010384 0.003545 -0.007507 -0.007386 32O 2dx2y2 -0.003107 0.019128 -0.003436 -0.001635 0.002407 0.028309 32O 2dxy 0.004716 0.001515 0.005193 0.003603 -0.002886 0.021928 32O 1f0 0.018250 0.011106 0.000255 0.000408 -0.009843 0.013828 32O 1f+1 0.021087 -0.003669 0.012673 0.017794 -0.024703 -0.014271 32O 1f-1 -0.003433 -0.004181 0.005893 0.003041 0.001985 -0.047156 32O 1f+2 0.001551 0.005570 -0.012000 -0.007073 0.017157 -0.022958 32O 1f-2 0.004587 -0.003492 -0.008128 0.009144 -0.000509 -0.042380 32O 1f+3 0.006820 0.037119 0.008128 -0.003192 -0.016126 -0.010270 32O 1f-3 -0.001916 -0.007463 0.001002 0.010405 0.006998 -0.017051 33O 1s -0.000024 -0.001177 -0.001762 0.003973 -0.002091 0.001386 33O 2s 0.001187 -0.004151 -0.006457 0.013005 -0.006768 0.005176 33O 3s -0.034230 0.051957 0.098069 -0.173035 0.087823 -0.076856 33O 4s 0.152574 -0.174022 -0.349521 0.590391 -0.293957 0.283181 33O 5s -0.345365 -0.355768 -0.445759 0.308968 -0.136806 0.373622 33O 1pz -0.013623 0.004600 0.003263 0.004210 0.004049 0.003875 33O 1px 0.002334 -0.007994 -0.035568 0.055954 -0.025098 0.011178 33O 1py -0.007429 -0.003041 -0.012537 0.019506 -0.020823 0.009279 33O 2pz 0.041427 -0.075005 -0.144339 0.163927 -0.097040 0.086353 33O 2px -0.023395 0.078790 0.240086 -0.343067 0.159022 -0.143966 33O 2py 0.003763 -0.005508 0.008571 -0.020612 0.042753 -0.011778 33O 3pz 0.065399 -0.076268 0.053945 -0.059673 0.059802 -0.147863 33O 3px 0.130397 0.171355 0.174191 -0.057095 0.013011 -0.086280 33O 3py 0.125478 0.001709 0.112154 -0.078145 0.003905 -0.111078 33O 1dz2 -0.032998 -0.006056 0.012711 -0.022153 0.013295 0.008996 33O 1dxz -0.002866 -0.006784 0.002662 -0.005339 -0.001027 -0.005583 33O 1dyz -0.081588 -0.021163 -0.008733 0.006617 -0.005949 0.001302 33O 1dx2y2 0.046512 -0.002980 -0.019021 0.032022 -0.022428 -0.008289 33O 1dxy 0.012962 -0.013364 -0.023545 0.037037 -0.013391 -0.010828 33O 2dz2 0.016547 -0.010284 -0.012205 -0.003037 0.009202 0.018833 33O 2dxz -0.013468 0.034727 0.057754 -0.071157 0.036747 -0.036284 33O 2dyz 0.019473 0.000922 -0.007593 -0.015988 0.006319 0.016544 33O 2dx2y2 -0.001635 -0.009796 -0.029352 0.048685 -0.019174 0.010456 33O 2dxy 0.006952 0.015406 0.012960 -0.013000 0.006288 -0.011955 33O 1f0 -0.049828 -0.019581 0.038884 -0.083132 0.034396 -0.011144 33O 1f+1 0.034351 0.014168 -0.006802 0.041050 -0.025909 -0.014043 33O 1f-1 0.049387 0.013600 0.099479 -0.137768 0.064387 -0.057337 33O 1f+2 0.016596 0.016783 -0.044598 0.076858 -0.050999 0.002981 33O 1f-2 0.021335 0.019020 -0.025663 0.056865 -0.034020 0.014811 33O 1f+3 0.059818 0.027692 -0.002027 0.038993 -0.014510 -0.024749 33O 1f-3 0.087026 0.012406 0.030019 -0.013089 0.002207 -0.046083 34O 1s 0.003256 -0.000135 -0.001735 0.001093 0.002236 -0.001869 34O 2s 0.011448 -0.000439 -0.006555 0.002236 0.005019 -0.006572 34O 3s -0.148653 0.002589 0.088335 -0.000777 -0.013186 0.086706 34O 4s 0.489874 -0.003441 -0.286570 -0.057597 -0.058957 -0.299464 34O 5s -0.098325 -0.091167 -0.542686 0.176081 0.404395 -0.473432 34O 1pz 0.009334 0.003768 -0.002418 0.015911 0.016093 -0.009274 34O 1px -0.038703 0.002733 0.019929 0.002388 -0.000819 0.010120 34O 1py -0.011770 -0.005367 -0.003950 -0.010569 -0.027388 0.011825 34O 2pz -0.029716 -0.016456 0.007552 -0.033331 -0.033254 0.026475 34O 2px 0.248404 -0.004220 -0.202319 -0.025701 -0.012799 -0.175532 34O 2py 0.011563 0.022708 0.049126 0.027553 0.059898 0.003724 34O 3pz 0.032680 -0.038156 0.105202 -0.059027 -0.141885 0.129526 34O 3px -0.026657 -0.163916 -0.457688 -0.012534 0.040355 -0.035956 34O 3py -0.073711 0.097520 -0.029712 0.096815 0.198446 -0.155304 34O 1dz2 0.008208 0.003083 0.008641 -0.007379 -0.016731 0.001335 34O 1dxz -0.034281 0.007079 0.000499 0.041801 0.063784 -0.015396 34O 1dyz 0.008207 0.024313 0.052070 -0.044458 -0.081749 0.013083 34O 1dx2y2 0.046705 0.006271 0.021193 -0.027510 -0.061040 0.007729 34O 1dxy 0.048159 -0.003954 0.006728 -0.045977 -0.097949 0.020160 34O 2dz2 -0.031756 0.003639 0.033139 0.017056 0.021110 0.022226 34O 2dxz 0.000054 -0.000512 -0.006653 -0.004375 -0.018318 -0.011202 34O 2dyz 0.002895 -0.010981 -0.011110 0.014746 0.033664 -0.003160 34O 2dx2y2 0.040268 -0.012653 -0.055113 -0.001974 -0.007838 -0.029705 34O 2dxy -0.018962 0.003519 0.037581 0.026081 0.035838 0.032400 34O 1f0 0.052524 0.001440 0.035468 -0.025087 -0.045681 0.014526 34O 1f+1 -0.020710 -0.001238 -0.040911 0.007891 0.068043 -0.022032 34O 1f-1 -0.010180 -0.011201 -0.010915 0.027765 -0.002904 0.001536 34O 1f+2 -0.026815 -0.005310 -0.078446 0.058917 0.127833 -0.049295 34O 1f-2 0.018068 0.040790 -0.040289 0.062243 0.097660 -0.070171 34O 1f+3 -0.065376 -0.026352 -0.058131 0.033271 0.046853 -0.002625 34O 1f-3 -0.054898 -0.008106 -0.052952 0.026659 0.093588 -0.027172 35O 1s 0.002503 0.000111 0.002101 -0.002142 0.001020 -0.001760 35O 2s 0.008848 0.000389 0.007855 -0.004827 0.002076 -0.006549 35O 3s -0.117934 -0.008206 -0.105718 0.014936 -0.000877 0.091951 35O 4s 0.405852 0.032957 0.342208 0.047148 -0.053865 -0.332270 35O 5s -0.090946 -0.080420 0.593518 -0.489401 0.249419 -0.392793 35O 1pz 0.006360 0.007585 0.000332 -0.028886 0.011250 -0.009147 35O 1px -0.028645 -0.000554 -0.022276 0.007040 -0.005267 0.012484 35O 1py 0.001859 0.003094 -0.008321 -0.011392 0.013412 -0.002201 35O 2pz -0.003255 -0.029366 0.025246 0.058250 -0.024883 0.005372 35O 2px 0.193331 0.018444 0.216341 -0.017814 0.001922 -0.172331 35O 2py 0.038765 -0.005441 0.100772 0.021077 -0.030815 -0.060616 35O 3pz 0.039606 -0.067176 -0.075023 0.223850 -0.116987 0.141769 35O 3px 0.022466 -0.114292 0.469053 -0.065554 0.016778 -0.069646 35O 3py 0.068306 -0.103035 0.132829 0.111327 -0.059940 0.047196 35O 1dz2 -0.002738 -0.013714 0.028723 -0.057334 0.026294 0.000455 35O 1dxz -0.024889 0.011067 -0.010622 -0.068966 0.029835 -0.007939 35O 1dyz -0.038210 -0.018141 0.046818 -0.110005 0.059610 -0.002506 35O 1dx2y2 0.042795 -0.002312 -0.000875 0.046799 -0.033645 0.005948 35O 1dxy -0.005796 0.001829 0.004321 -0.033180 0.023632 -0.001070 35O 2dz2 -0.026171 0.008006 -0.042070 0.007215 -0.006801 0.018797 35O 2dxz 0.007735 -0.006372 0.030387 0.015318 -0.015695 -0.028826 35O 2dyz 0.008359 0.007247 0.003986 0.039983 -0.021357 -0.015696 35O 2dx2y2 0.022926 -0.002583 0.033760 0.000083 -0.008268 -0.013660 35O 2dxy 0.023981 -0.003895 0.056844 0.027226 -0.013563 -0.039108 35O 1f0 0.029625 0.007938 -0.050943 0.085988 -0.015350 0.013337 35O 1f+1 -0.041526 -0.032789 0.037130 -0.011307 0.026406 0.008068 35O 1f-1 -0.021766 -0.008479 -0.016537 0.049788 -0.020002 0.016550 35O 1f+2 -0.026232 0.021130 0.076693 -0.135031 0.092211 -0.053529 35O 1f-2 -0.040833 -0.037964 0.013282 0.008269 -0.003482 0.023685 35O 1f+3 -0.056782 -0.008680 0.072209 -0.098532 0.048823 -0.021905 35O 1f-3 -0.001232 -0.000620 0.047481 -0.066626 0.014568 -0.019866 648 649 650 651 652 653 5.81679 5.81813 5.86922 5.92652 6.02119 6.02214 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000461 0.000492 -0.015537 0.000482 -0.000008 -0.000187 0Cu 2s -0.000602 0.000699 -0.026790 0.000802 -0.000027 -0.000308 0Cu 3s -0.007355 0.007950 -0.259120 0.007987 -0.000156 -0.003099 0Cu 4s 0.012548 -0.013931 0.490312 -0.014951 0.000666 0.005517 0Cu 5s -0.009949 0.020640 -1.688040 0.056713 -0.000099 -0.011485 0Cu 6s 0.041217 -0.026485 0.112533 -0.013364 0.007030 -0.001669 0Cu 1pz -0.001447 -0.002228 -0.000618 0.000769 -0.000391 -0.000583 0Cu 1px -0.000330 -0.001174 0.001884 0.000187 -0.000221 -0.000041 0Cu 1py 0.002796 -0.001538 -0.000813 -0.000027 -0.000053 -0.000049 0Cu 2pz 0.004532 0.006210 0.002479 -0.003240 0.001993 0.002760 0Cu 2px 0.000274 0.004294 -0.007478 -0.000789 0.001038 0.000285 0Cu 2py -0.008654 0.004693 0.003523 0.000061 0.000260 0.000188 0Cu 3pz 0.002664 0.012082 -0.002652 0.007078 -0.006509 -0.007777 0Cu 3px 0.008331 -0.004108 0.007081 0.001838 -0.002820 -0.001313 0Cu 3py -0.006308 0.004218 -0.009642 0.000336 -0.000996 -0.000280 0Cu 1dz2 0.004558 0.007112 -0.007643 0.017616 0.005620 0.005364 0Cu 1dxz -0.004995 -0.013613 -0.008306 -0.005306 -0.005482 -0.004697 0Cu 1dyz -0.005164 0.000071 -0.001816 0.043706 0.004280 0.003897 0Cu 1dx2y2 -0.008561 -0.000305 0.010532 0.003632 -0.000371 -0.000512 0Cu 1dxy 0.012098 -0.008188 0.008398 0.016806 0.002531 0.001446 0Cu 2dz2 -0.011218 -0.017319 0.026961 -0.062062 -0.014685 -0.013643 0Cu 2dxz 0.012238 0.033988 0.031579 0.015425 0.012512 0.010838 0Cu 2dyz 0.013796 0.000528 0.005720 -0.155176 -0.013143 -0.011496 0Cu 2dx2y2 0.021895 0.000729 -0.042382 -0.014875 0.000229 0.000154 0Cu 2dxy -0.029667 0.020755 -0.027516 -0.059848 -0.007242 -0.004389 0Cu 3dz2 0.013735 0.018163 -0.085837 0.227205 0.030452 0.025783 0Cu 3dxz -0.013878 -0.041504 -0.106876 -0.042678 -0.020771 -0.017841 0Cu 3dyz -0.020324 -0.002450 -0.016016 0.571310 0.034048 0.026779 0Cu 3dx2y2 -0.029578 0.001229 0.150914 0.064160 0.001228 0.002889 0Cu 3dxy 0.031210 -0.026263 0.080983 0.221933 0.016182 0.009864 0Cu 4pz -0.135438 -0.301583 -0.054034 -0.017862 0.058355 0.050047 0Cu 4px -0.120644 -0.040735 0.186559 -0.011133 0.017138 0.013087 0Cu 4py 0.282615 -0.167070 0.068964 -0.005120 0.010131 0.003192 0Cu 4dz2 -0.048958 -0.068403 -0.231348 -0.214967 0.002280 0.012188 0Cu 4dxz 0.025121 0.063794 -0.339135 0.053221 -0.035394 -0.019510 0Cu 4dyz -0.067528 -0.138284 -0.053735 -0.603868 -0.023479 -0.016158 0Cu 4dx2y2 0.060415 -0.040319 0.560002 -0.094381 -0.006155 -0.025942 0Cu 4dxy -0.047055 -0.033538 0.225173 -0.236802 -0.002453 -0.011506 0Cu 1f0 0.083596 -0.018863 -0.025751 0.044505 0.002272 0.000393 0Cu 1f+1 -0.022900 -0.070329 0.020360 -0.050410 -0.007758 -0.008008 0Cu 1f-1 0.047314 -0.166653 0.007489 0.062085 0.008549 0.007064 0Cu 1f+2 0.107952 0.124886 0.035436 0.039119 0.004560 0.003958 0Cu 1f-2 0.125129 -0.054119 0.008287 -0.129253 -0.010778 -0.011570 0Cu 1f+3 -0.106286 -0.033459 0.042650 0.009001 0.000824 0.002382 0Cu 1f-3 0.069969 -0.037883 0.018261 0.074201 0.008681 0.006832 1Cu 1s 0.000506 -0.000501 -0.015778 0.000474 -0.000036 -0.000203 1Cu 2s 0.000681 -0.000697 -0.027097 0.000800 -0.000084 -0.000323 1Cu 3s 0.008118 -0.008069 -0.262966 0.007876 -0.000632 -0.003351 1Cu 4s -0.014087 0.014053 0.497139 -0.014878 0.001688 0.005839 1Cu 5s 0.022641 -0.022891 -1.707921 0.057697 -0.005794 -0.009244 1Cu 6s -0.049837 0.030391 0.110338 -0.014393 0.003736 0.000871 1Cu 1pz -0.000470 -0.000568 0.000692 -0.000804 0.000413 0.000579 1Cu 1px 0.000297 -0.000894 -0.002086 -0.000093 0.000143 0.000175 1Cu 1py 0.001116 -0.000544 0.000774 0.000010 0.000014 0.000013 1Cu 2pz 0.000414 -0.000761 -0.002801 0.003402 -0.002071 -0.002746 1Cu 2px -0.002366 0.003127 0.008394 0.000364 -0.000695 -0.000865 1Cu 2py -0.001590 0.000533 -0.003351 0.000012 -0.000071 -0.000035 1Cu 3pz 0.013277 0.030190 0.003417 -0.007524 0.006619 0.007818 1Cu 3px 0.015167 -0.001036 -0.009487 -0.000684 0.001981 0.002686 1Cu 3py -0.024739 0.014898 0.009183 -0.000510 0.000413 -0.000073 1Cu 1dz2 -0.003917 -0.005814 -0.008362 0.018638 0.005528 0.005429 1Cu 1dxz 0.003933 0.011920 -0.009341 -0.005459 -0.005658 -0.004672 1Cu 1dyz 0.004085 0.000057 -0.001923 0.045732 0.004588 0.004301 1Cu 1dx2y2 0.007186 -0.000120 0.012021 0.004078 -0.000260 -0.000439 1Cu 1dxy -0.009908 0.006821 0.009123 0.017594 0.002610 0.001585 1Cu 2dz2 0.009428 0.013774 0.028726 -0.064638 -0.014364 -0.013782 1Cu 2dxz -0.009406 -0.029422 0.034156 0.015705 0.012892 0.010683 1Cu 2dyz -0.010935 -0.001085 0.005935 -0.159940 -0.013755 -0.012414 1Cu 2dx2y2 -0.018181 0.000353 -0.046097 -0.016006 -0.000156 0.000071 1Cu 2dxy 0.023785 -0.017238 -0.029316 -0.061732 -0.007468 -0.004724 1Cu 3dz2 -0.009242 -0.009294 -0.089673 0.234775 0.029670 0.026362 1Cu 3dxz 0.007268 0.029663 -0.112521 -0.042974 -0.021403 -0.017214 1Cu 3dyz 0.012663 0.003990 -0.016042 0.585521 0.035041 0.028659 1Cu 3dx2y2 0.020103 -0.003513 0.159309 0.066861 0.002694 0.002473 1Cu 3dxy -0.017009 0.017955 0.085117 0.227533 0.017108 0.010621 1Cu 4pz -0.199869 -0.417192 0.051795 0.019979 -0.058659 -0.051834 1Cu 4px -0.160859 -0.063548 -0.179321 0.006049 -0.015253 -0.017028 1Cu 4py 0.401520 -0.234743 -0.067184 0.005898 -0.008410 -0.002975 1Cu 4dz2 0.060566 0.080898 -0.237542 -0.225651 -0.000173 0.009680 1Cu 4dxz -0.027455 -0.080886 -0.347605 0.054049 -0.035627 -0.020524 1Cu 4dyz 0.070918 0.150895 -0.054573 -0.628385 -0.026720 -0.014942 1Cu 4dx2y2 -0.079370 0.042087 0.573595 -0.099286 -0.008129 -0.024844 1Cu 4dxy 0.064630 0.031189 0.231320 -0.247424 -0.003894 -0.011577 1Cu 1f0 0.173516 -0.027488 0.031037 -0.053990 -0.002339 -0.001061 1Cu 1f+1 -0.029074 -0.109026 -0.023918 0.062948 0.008508 0.008584 1Cu 1f-1 0.089725 -0.316183 -0.009400 -0.076244 -0.010278 -0.008665 1Cu 1f+2 0.207042 0.222221 -0.042899 -0.048399 -0.005175 -0.003979 1Cu 1f-2 0.224501 -0.102181 -0.008365 0.158241 0.012791 0.013483 1Cu 1f+3 -0.190879 -0.064675 -0.051863 -0.011773 -0.001692 -0.002870 1Cu 1f-3 0.110761 -0.053248 -0.024131 -0.091456 -0.009852 -0.007715 2C 1s 0.000008 0.002723 -0.001625 0.001842 -0.001062 0.000962 2C 2s 0.000111 0.002556 -0.001405 0.002992 -0.000228 0.000258 2C 3s 0.004976 -0.072166 0.087762 -0.110355 -0.041837 0.034967 2C 4s -0.058155 0.711816 -0.768804 0.859998 0.195778 -0.105703 2C 5s 0.036755 -0.437324 0.107944 -0.147702 -0.265899 0.202661 2C 1pz 0.001022 -0.010485 0.011160 -0.015943 0.003504 0.001856 2C 1px 0.000509 0.002507 0.000206 -0.001573 -0.012495 -0.008738 2C 1py -0.000954 -0.011977 0.012527 -0.016479 0.003718 -0.007800 2C 2pz -0.023960 0.379198 -0.442659 0.415991 0.002534 -0.016962 2C 2px -0.000881 0.005275 -0.045209 0.040271 0.131865 0.071166 2C 2py -0.013649 0.375629 -0.393651 0.406545 -0.041772 0.116454 2C 3pz 0.010921 -0.055204 -0.024604 0.019619 -0.062329 0.038613 2C 3px -0.006953 0.012563 -0.027714 0.019166 -0.012818 0.026417 2C 3py 0.004280 -0.100346 0.046117 -0.022614 0.014643 -0.023886 2C 1dz2 0.003656 -0.007844 0.003485 -0.006253 -0.008017 0.020870 2C 1dxz 0.003298 -0.010912 0.003768 -0.006466 -0.028430 -0.001878 2C 1dyz 0.001088 -0.018814 0.004093 -0.011399 0.015976 -0.011931 2C 1dx2y2 -0.001003 0.012975 -0.007499 0.012085 -0.003081 0.006925 2C 1dxy -0.001005 -0.004215 -0.001710 0.000591 -0.012345 -0.018854 2C 2dz2 -0.007025 0.149177 -0.150528 0.154824 -0.053544 0.039136 2C 2dxz -0.010008 0.109234 -0.119240 0.134023 -0.016825 0.070053 2C 2dyz 0.005676 0.018817 -0.057687 0.045438 0.033602 -0.000720 2C 2dx2y2 0.001215 -0.061097 0.069189 -0.080227 0.039474 -0.002140 2C 2dxy -0.000420 -0.035073 0.009161 -0.023619 0.006344 -0.035053 2C 1f0 0.004129 -0.017731 0.016648 -0.010499 -0.003252 0.037032 2C 1f+1 0.007788 -0.078592 0.050984 -0.048837 -0.031232 -0.004797 2C 1f-1 0.001800 -0.020033 0.005106 0.000015 0.010933 -0.014220 2C 1f+2 -0.006791 0.068420 -0.048080 0.049214 -0.036588 0.019766 2C 1f-2 -0.003600 -0.011509 -0.002510 0.005700 0.013305 -0.027439 2C 1f+3 0.002572 0.008212 -0.009587 0.009010 -0.027686 0.026031 2C 1f-3 0.002542 -0.064495 0.049273 -0.050222 0.046594 -0.042439 3C 1s 0.002668 -0.000003 -0.001630 -0.001757 -0.000927 0.001138 3C 2s 0.002490 -0.000074 -0.001332 -0.002973 -0.000333 0.000225 3C 3s -0.071604 -0.005671 0.086397 0.108787 -0.029619 0.043551 3C 4s 0.714641 0.068093 -0.783949 -0.841569 0.075878 -0.207256 3C 5s -0.442867 -0.045344 0.166772 0.172948 -0.225310 0.303180 3C 1pz -0.011798 0.000964 0.011651 0.014522 0.008700 -0.003706 3C 1px -0.003952 -0.000210 0.006357 0.007983 -0.005825 -0.008383 3C 1py 0.009009 0.001119 -0.010295 -0.014943 -0.002901 -0.001885 3C 2pz 0.352684 0.018465 -0.358715 -0.357194 -0.126527 0.042642 3C 2px 0.173760 0.008490 -0.224632 -0.207919 0.039663 0.076025 3C 2py -0.357993 -0.029675 0.436927 0.389675 0.028906 0.059664 3C 3pz -0.094653 -0.007724 0.044168 0.023409 0.019707 -0.017492 3C 3px -0.040233 0.007675 0.029255 0.013713 -0.002177 0.013823 3C 3py 0.049265 0.013041 0.013049 0.015568 0.050091 -0.069775 3C 1dz2 -0.003194 0.000868 0.005370 0.005292 0.016287 -0.007532 3C 1dxz -0.010896 -0.001061 0.006254 0.007949 -0.005678 -0.009113 3C 1dyz 0.014396 -0.000065 -0.003732 -0.008050 -0.019747 0.011814 3C 1dx2y2 0.012252 0.004867 -0.006816 -0.010286 0.005697 -0.025171 3C 1dxy 0.014694 0.001955 -0.004200 -0.007393 0.007690 0.008267 3C 2dz2 -0.020554 -0.005176 0.023472 0.017226 0.025448 0.002642 3C 2dxz 0.039799 0.004511 -0.050089 -0.058329 -0.037786 0.006757 3C 2dyz -0.000821 0.005717 0.035960 0.019570 -0.016417 0.039523 3C 2dx2y2 -0.193550 -0.010296 0.197030 0.198734 0.072399 -0.053041 3C 2dxy -0.036505 -0.004081 0.067026 0.063594 -0.010877 -0.025728 3C 1f0 -0.021409 0.000441 0.023974 0.024694 0.008532 -0.013085 3C 1f+1 -0.055350 -0.001046 0.044617 0.042006 0.050560 -0.050685 3C 1f-1 0.011251 0.002291 -0.010288 -0.012480 -0.017135 0.014744 3C 1f+2 0.010408 -0.000935 -0.003628 0.003243 -0.033627 0.025947 3C 1f-2 0.064146 0.004802 -0.042131 -0.038665 -0.019734 0.023892 3C 1f+3 -0.064725 -0.002951 0.043157 0.033600 -0.006229 -0.017829 3C 1f-3 0.060834 0.010712 -0.047670 -0.041420 0.006801 -0.031981 4C 1s 0.002401 -0.024934 0.012861 -0.011872 0.000330 -0.001165 4C 2s 0.004432 -0.044890 0.023401 -0.018272 0.001404 -0.001175 4C 3s -0.018964 0.126367 0.035238 -0.188980 -0.030957 -0.057635 4C 4s -0.032174 0.757600 -0.838313 1.545843 0.139078 0.302419 4C 5s 0.019998 0.249434 0.152921 0.936987 0.214998 -0.023404 4C 1pz -0.003351 0.000216 0.040422 -0.060298 0.026737 0.028583 4C 1px -0.004128 -0.011351 0.011667 -0.019625 -0.119157 -0.100379 4C 1py 0.004447 -0.003247 0.026873 -0.044263 -0.022110 -0.028828 4C 2pz -0.054992 1.032397 -1.077800 1.263540 0.144944 0.329491 4C 2px 0.008829 0.189481 -0.165673 0.183570 -0.514919 -0.335103 4C 2py -0.089054 0.716126 -0.728004 0.857788 0.103423 -0.135000 4C 3pz 0.030611 -0.059673 -0.058562 0.575869 0.029773 -0.001933 4C 3px 0.047973 0.035507 0.006511 0.097761 0.004730 -0.054104 4C 3py 0.012434 0.007305 -0.061144 0.384682 -0.116083 0.118891 4C 1dz2 -0.008583 0.125705 -0.106808 0.091852 0.008355 0.116073 4C 1dxz -0.001820 0.034750 -0.038916 0.020424 -0.133248 -0.070328 4C 1dyz -0.022461 0.205968 -0.159526 0.144665 0.031991 -0.020799 4C 1dx2y2 0.007607 -0.034188 0.048386 -0.032587 -0.053507 0.024833 4C 1dxy -0.007855 0.053045 -0.029675 0.032884 -0.069103 -0.044764 4C 2dz2 0.024380 -0.198397 0.228263 -0.230205 -0.020513 0.035570 4C 2dxz 0.015009 -0.249761 0.226150 -0.254245 -0.087866 -0.075405 4C 2dyz 0.006014 -0.188323 0.190857 -0.171115 0.005379 -0.035303 4C 2dx2y2 -0.012527 0.313907 -0.321748 0.375342 -0.011921 0.081873 4C 2dxy 0.002081 0.060160 -0.084831 0.117341 -0.025754 0.005418 4C 1f0 0.005438 -0.096235 0.069286 -0.081973 0.009378 -0.070494 4C 1f+1 0.006464 -0.195085 0.157132 -0.176964 0.112711 -0.101577 4C 1f-1 -0.000149 0.012281 -0.036566 -0.002277 -0.004464 0.007581 4C 1f+2 -0.004689 0.135142 -0.101969 0.132029 0.029647 0.087530 4C 1f-2 0.016825 0.028877 -0.018131 0.008851 -0.099671 0.128899 4C 1f+3 -0.021133 0.043057 -0.043736 0.040556 0.216656 -0.056097 4C 1f-3 0.033663 -0.177641 0.141523 -0.151469 -0.100162 0.162341 5C 1s -0.025316 -0.002511 0.014017 0.011977 0.001146 0.000633 5C 2s -0.045571 -0.004453 0.025395 0.018519 0.001024 0.000193 5C 3s 0.118125 0.005994 0.040338 0.176678 0.069096 0.028870 5C 4s 0.826530 0.106773 -0.926797 -1.496257 -0.359400 -0.182564 5C 5s 0.278991 -0.003268 0.193358 -0.959824 -0.002088 -0.214122 5C 1pz -0.004310 -0.007513 0.028544 0.039091 0.035480 0.016880 5C 1px 0.010266 0.005703 0.004988 0.012576 -0.078413 -0.062895 5C 1py 0.005240 -0.001830 -0.042833 -0.061425 -0.021846 -0.021608 5C 2pz 0.689405 0.114534 -0.700138 -0.752309 0.141651 -0.144105 5C 2px 0.309525 0.004165 -0.429433 -0.485749 -0.351979 -0.292748 5C 2py -1.059393 -0.081341 1.103255 1.197359 0.169831 -0.049302 5C 3pz 0.011154 0.014396 0.003821 -0.326717 -0.132272 0.140576 5C 3px -0.031758 -0.070895 -0.009677 -0.217544 -0.071380 0.026481 5C 3py 0.034053 0.030217 -0.013651 0.551618 0.023268 0.003082 5C 1dz2 -0.056842 -0.002906 0.033124 0.033458 0.076363 -0.037172 5C 1dxz 0.050279 0.007984 -0.055145 -0.036357 -0.006004 -0.053062 5C 1dyz -0.190561 -0.022299 0.149415 0.126372 -0.047444 0.015068 5C 1dx2y2 -0.093207 -0.004472 0.091839 0.060481 -0.005428 -0.081923 5C 1dxy -0.111272 -0.012187 0.100933 0.081981 0.087827 0.045343 5C 2dz2 -0.089901 0.004540 0.120099 0.143897 0.083141 -0.020494 5C 2dxz -0.283099 -0.025675 0.260934 0.269845 0.056841 -0.009163 5C 2dyz 0.057289 -0.003191 -0.097010 -0.059636 -0.025982 0.010011 5C 2dx2y2 0.309638 0.034916 -0.365497 -0.376554 -0.070877 -0.072514 5C 2dxy 0.268738 0.029630 -0.225182 -0.211541 -0.001174 -0.007061 5C 1f0 -0.111024 -0.019648 0.107689 0.079339 -0.090944 0.063606 5C 1f+1 -0.144892 -0.035483 0.125375 0.128021 -0.087869 0.192010 5C 1f-1 -0.009260 -0.014211 0.010116 0.006248 -0.041136 0.053461 5C 1f+2 -0.015747 0.015933 0.026679 0.002156 0.151919 -0.117838 5C 1f-2 0.115582 0.012995 -0.087695 -0.107981 -0.006009 0.018353 5C 1f+3 -0.145311 -0.015103 0.114576 0.130566 0.072341 0.029632 5C 1f-3 0.186482 0.000058 -0.149846 -0.154721 -0.118942 0.150625 6C 1s 0.025392 0.002602 0.014043 0.012020 0.000980 0.000611 6C 2s 0.045766 0.004622 0.025462 0.018609 0.000741 0.000153 6C 3s -0.126518 -0.009367 0.038248 0.175317 0.069538 0.027004 6C 4s -0.789059 -0.093693 -0.918603 -1.492246 -0.352486 -0.171263 6C 5s -0.269583 0.019304 0.191922 -0.961565 -0.006414 -0.221607 6C 1pz -0.003334 -0.007173 -0.028500 -0.038608 -0.035181 -0.017279 6C 1px 0.009176 0.005413 -0.004862 -0.014145 0.077468 0.063871 6C 1py 0.004387 -0.002192 0.042781 0.061179 0.022356 0.022162 6C 2pz 0.639501 0.109169 0.693766 0.736678 -0.142313 0.143220 6C 2px 0.449824 0.017996 0.451262 0.542765 0.357836 0.300643 6C 2py -1.023819 -0.077458 -1.098788 -1.188174 -0.163352 0.050916 6C 3pz -0.002120 0.008682 -0.001342 0.322710 0.130790 -0.142783 6C 3px -0.035263 -0.073168 -0.001337 0.227033 0.072018 -0.027510 6C 3py 0.055292 0.039068 0.012901 -0.547763 -0.023180 0.000409 6C 1dz2 0.056543 0.002544 0.032825 0.033429 0.076173 -0.038931 6C 1dxz -0.050010 -0.007421 -0.054924 -0.036372 -0.010091 -0.051267 6C 1dyz 0.190717 0.022811 0.149483 0.126489 -0.047147 0.014550 6C 1dx2y2 0.093014 0.004926 0.091729 0.060132 -0.005221 -0.082294 6C 1dxy 0.110214 0.012911 0.101049 0.082569 0.085701 0.048288 6C 2dz2 0.129733 -0.000132 0.124255 0.151563 0.082304 -0.021291 6C 2dxz 0.218619 0.016679 0.253626 0.258369 0.054144 -0.010067 6C 2dyz -0.116423 -0.002997 -0.103390 -0.069763 -0.026668 0.008356 6C 2dx2y2 -0.380678 -0.040773 -0.372049 -0.389658 -0.072512 -0.073274 6C 2dxy -0.151876 -0.021658 -0.214057 -0.193437 0.001373 -0.005518 6C 1f0 -0.111829 -0.021415 -0.106449 -0.077812 0.087656 -0.061468 6C 1f+1 -0.140315 -0.033707 -0.125888 -0.129618 0.086947 -0.194769 6C 1f-1 -0.016267 -0.013789 -0.011883 -0.007563 0.042003 -0.056001 6C 1f+2 -0.024953 0.015855 -0.030854 -0.006084 -0.148443 0.116824 6C 1f-2 0.124802 0.012871 0.088402 0.107667 0.002440 -0.016440 6C 1f+3 -0.151827 -0.017633 -0.118985 -0.135468 -0.075951 -0.025582 6C 1f-3 0.173200 -0.001523 0.145118 0.150509 0.113844 -0.150934 7C 1s -0.002446 0.024820 0.012838 -0.011897 0.000098 -0.001284 7C 2s -0.004524 0.044641 0.023367 -0.018314 0.000980 -0.001395 7C 3s 0.020149 -0.119539 0.034411 -0.188617 -0.028018 -0.056296 7C 4s 0.028501 -0.786009 -0.833090 1.545198 0.139542 0.305078 7C 5s -0.036067 -0.265271 0.155117 0.935924 0.217608 -0.022514 7C 1pz -0.003627 0.000265 -0.039897 0.059546 -0.027159 -0.029840 7C 1px -0.003895 -0.011828 -0.012800 0.021252 0.118298 0.101983 7C 1py 0.004320 -0.003575 -0.027025 0.044543 0.021939 0.029326 7C 2pz -0.050925 0.990128 1.072796 -1.247051 -0.149416 -0.333655 7C 2px -0.001399 0.320745 0.172939 -0.232863 0.508191 0.336478 7C 2py -0.090992 0.741944 0.726475 -0.865371 -0.105523 0.138883 7C 3pz 0.041148 -0.046678 0.061636 -0.572662 -0.022595 0.005938 7C 3px 0.050245 0.038226 -0.016655 -0.105512 -0.006950 0.056962 7C 3py 0.019790 0.015949 0.058834 -0.385849 0.118075 -0.117512 7C 1dz2 0.008617 -0.125700 -0.107588 0.092011 0.007203 0.118935 7C 1dxz 0.002038 -0.033715 -0.037740 0.020866 -0.131705 -0.073394 7C 1dyz 0.023427 -0.205071 -0.159350 0.144778 0.033555 -0.023168 7C 1dx2y2 -0.007282 0.033615 0.048248 -0.032231 -0.049612 0.024616 7C 1dxy 0.006810 -0.052535 -0.028281 0.032910 -0.070755 -0.041910 7C 2dz2 -0.029159 0.267034 0.232971 -0.240228 -0.020951 0.037214 7C 2dxz -0.005781 0.133517 0.216150 -0.235079 -0.086667 -0.073650 7C 2dyz -0.007478 0.186769 0.190879 -0.171753 0.004952 -0.036359 7C 2dx2y2 0.010258 -0.321417 -0.320394 0.374597 -0.011613 0.081416 7C 2dxy 0.008039 -0.151981 -0.092352 0.133352 -0.026993 0.006195 7C 1f0 0.003140 -0.087280 -0.066297 0.078493 -0.005510 0.068520 7C 1f+1 0.008590 -0.205181 -0.159580 0.180808 -0.113509 0.107298 7C 1f-1 0.000044 0.017867 0.037338 0.002160 0.001940 -0.005670 7C 1f+2 -0.004034 0.134956 0.100703 -0.129557 -0.032741 -0.086268 7C 1f-2 0.017443 0.014055 0.015417 -0.006810 0.100816 -0.134431 7C 1f+3 -0.023294 0.039190 0.041952 -0.036992 -0.212392 0.056059 7C 1f-3 0.032869 -0.173447 -0.140603 0.152112 0.099852 -0.166488 8C 1s -0.002683 -0.000005 -0.001626 -0.001751 -0.000918 0.001153 8C 2s -0.002520 0.000068 -0.001336 -0.002972 -0.000324 0.000226 8C 3s 0.071989 0.005913 0.087209 0.109617 -0.029325 0.044842 8C 4s -0.715586 -0.069569 -0.787590 -0.846320 0.074748 -0.213517 8C 5s 0.466158 0.049551 0.171600 0.178270 -0.219326 0.314827 8C 1pz -0.010344 0.000946 -0.011667 -0.014584 -0.008581 0.003759 8C 1px -0.008207 -0.000540 -0.006448 -0.007933 0.006012 0.008400 8C 1py 0.007963 0.001065 0.010293 0.014945 0.002792 0.001898 8C 2pz 0.337920 0.018475 0.359754 0.358499 0.125391 -0.041962 8C 2px 0.227911 0.013425 0.225589 0.210635 -0.040752 -0.075838 8C 2py -0.349765 -0.029426 -0.437578 -0.390659 -0.028805 -0.061833 8C 3pz -0.092806 -0.008548 -0.045576 -0.023515 -0.019198 0.015459 8C 3px -0.061265 0.006330 -0.027476 -0.016200 -0.000021 -0.013111 8C 3py 0.049983 0.012799 -0.012348 -0.015500 -0.049351 0.071891 8C 1dz2 0.005742 -0.000617 0.005982 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-0.030994 -0.014633 34O 1py -0.037990 -0.008289 -0.042025 -0.027415 -0.010591 0.021821 34O 2pz -0.078918 0.001856 -0.077215 -0.051659 0.114197 -0.116453 34O 2px 0.489112 0.053016 0.423267 0.398853 0.250675 0.131447 34O 2py -0.026128 0.007144 0.007899 -0.036349 0.003388 -0.127878 34O 3pz -0.135011 -0.037702 -0.149020 -0.231109 -0.040641 0.003930 34O 3px 0.080030 -0.056710 0.030760 0.472977 0.124951 0.084986 34O 3py 0.193533 0.010367 0.167744 0.207042 -0.019882 -0.003949 34O 1dz2 -0.033625 0.005843 -0.014343 -0.029628 0.025531 -0.082034 34O 1dxz -0.082720 -0.034866 -0.082644 -0.071822 0.092985 -0.126517 34O 1dyz -0.069751 -0.001844 -0.041062 -0.083688 -0.065878 0.033086 34O 1dx2y2 0.047888 0.001828 0.035962 0.030230 0.091901 -0.053547 34O 1dxy 0.077711 -0.012402 0.085716 0.068566 0.037518 -0.079571 34O 2dz2 -0.066804 -0.015623 -0.061154 -0.074829 -0.055457 -0.013744 34O 2dxz -0.020703 -0.010050 -0.004543 0.004953 0.048426 -0.035969 34O 2dyz 0.041971 0.009568 0.016361 0.018613 -0.002516 0.011961 34O 2dx2y2 0.141140 0.004651 0.103704 0.119328 0.064382 0.030573 34O 2dxy -0.030159 -0.008515 -0.045923 -0.069318 -0.021335 -0.068912 34O 1f0 0.175644 0.033200 0.158782 0.129939 -0.087579 0.115098 34O 1f+1 -0.061442 -0.014524 -0.031690 -0.011158 -0.005363 -0.104878 34O 1f-1 -0.064900 -0.009998 -0.055253 -0.053555 -0.033227 0.067708 34O 1f+2 -0.118401 -0.019406 -0.099845 -0.052713 0.092712 -0.111708 34O 1f-2 0.159659 0.025879 0.107989 0.165997 -0.083434 0.101843 34O 1f+3 -0.305874 -0.020602 -0.223937 -0.201977 -0.162430 0.089395 34O 1f-3 -0.168667 -0.009119 -0.166829 -0.139313 -0.000515 0.086616 35O 1s -0.000055 0.000631 0.000165 0.001356 0.001918 0.001569 35O 2s -0.000208 0.002454 0.001257 0.002482 0.007863 0.006330 35O 3s 0.008738 -0.105509 -0.073555 0.056584 -0.115496 -0.087507 35O 4s -0.040901 0.511318 0.351095 -0.349229 0.294707 0.195833 35O 5s -0.044859 0.803181 0.939363 -1.208486 0.089457 0.041171 35O 1pz -0.008326 0.042973 0.045525 -0.033823 0.001628 -0.022895 35O 1px 0.003578 -0.035533 -0.027326 0.004882 -0.029967 -0.041623 35O 1py 0.003749 0.014911 0.019761 -0.020635 -0.050113 0.000478 35O 2pz 0.012752 -0.024010 -0.054532 0.017040 0.007097 0.111985 35O 2px -0.042045 0.470960 0.367225 -0.364179 0.160996 0.185563 35O 2py -0.023318 0.161095 0.099215 -0.125471 0.246842 -0.000568 35O 3pz 0.014647 -0.203377 -0.207008 0.286707 -0.015387 -0.022547 35O 3px 0.031420 0.200253 0.064295 -0.491688 0.008290 -0.020620 35O 3py 0.050674 -0.048847 -0.092290 -0.007619 -0.022421 0.000266 35O 1dz2 0.004524 0.000910 0.001586 -0.014899 -0.080719 0.065338 35O 1dxz -0.003118 -0.117964 -0.102310 0.108593 -0.082227 0.070869 35O 1dyz -0.008395 0.018642 -0.008488 -0.036251 0.034549 -0.009139 35O 1dx2y2 -0.027267 0.085402 0.065138 -0.071594 -0.094503 0.112062 35O 1dxy 0.023059 0.002490 -0.019365 0.005005 0.097546 -0.003997 35O 2dz2 -0.001680 -0.100055 -0.059627 0.074891 -0.028394 -0.031208 35O 2dxz -0.008499 0.017457 0.025392 -0.045489 0.019867 0.051311 35O 2dyz 0.006828 -0.032040 -0.001299 -0.003927 0.008324 0.027069 35O 2dx2y2 -0.017660 0.096252 0.061177 -0.071240 -0.004689 0.041287 35O 2dxy -0.004102 0.086430 0.066783 -0.094195 0.097591 0.009580 35O 1f0 -0.005792 0.161038 0.142901 -0.123533 -0.008201 -0.042443 35O 1f+1 0.014293 -0.214357 -0.136943 0.148192 -0.124175 0.045310 35O 1f-1 0.005342 -0.100622 -0.074415 0.089836 -0.097493 0.045131 35O 1f+2 -0.001962 -0.042361 -0.054723 -0.006520 -0.104706 0.118514 35O 1f-2 0.029871 -0.254712 -0.203229 0.236789 0.050548 0.050709 35O 1f+3 0.039681 -0.213166 -0.174515 0.146985 0.170632 -0.138029 35O 1f-3 0.008215 -0.062796 -0.022016 -0.009892 -0.101099 -0.111294 654 655 656 657 658 659 6.02705 6.03734 6.03969 6.05589 6.06426 6.06975 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000186 -0.000631 -0.000239 -0.000596 -0.000101 -0.000464 0Cu 2s 0.000354 -0.000921 -0.000314 -0.001046 -0.000174 -0.000827 0Cu 3s 0.003159 -0.010253 -0.003833 -0.009971 -0.001676 -0.007778 0Cu 4s -0.006418 0.017972 0.006262 0.019368 0.003242 0.015334 0Cu 5s 0.017329 -0.025587 -0.000872 -0.076131 -0.022906 -0.021157 0Cu 6s -0.006826 0.002395 0.001006 0.032921 0.008424 0.023123 0Cu 1pz -0.000820 -0.000726 -0.004182 0.000104 0.000149 -0.000695 0Cu 1px -0.000370 0.000915 -0.001836 0.000136 0.000159 -0.000747 0Cu 1py 0.000259 -0.004395 0.000248 -0.000446 -0.000052 -0.000367 0Cu 2pz 0.003828 0.003227 0.019306 -0.000315 -0.001219 0.003281 0Cu 2px 0.001716 -0.004124 0.008352 -0.000714 -0.000918 0.003281 0Cu 2py -0.001167 0.020273 -0.001104 0.002661 0.000327 0.001610 0Cu 3pz -0.010823 -0.008064 -0.054224 0.000408 0.005589 -0.010172 0Cu 3px -0.004901 0.011203 -0.022554 0.002378 0.003227 -0.008118 0Cu 3py 0.002993 -0.056568 0.002544 -0.009891 -0.000911 -0.003860 0Cu 1dz2 -0.001789 0.000306 -0.002237 0.003044 -0.005301 0.012116 0Cu 1dxz -0.000290 0.001511 0.004096 -0.005261 0.019310 0.000595 0Cu 1dyz -0.010605 -0.002399 0.002766 0.006745 0.009740 0.026327 0Cu 1dx2y2 -0.001930 -0.002265 0.000504 0.008839 0.011081 0.006983 0Cu 1dxy -0.004380 0.001914 0.000954 -0.022146 0.000802 0.011695 0Cu 2dz2 0.004024 -0.000800 0.003543 -0.007274 0.010420 -0.030763 0Cu 2dxz 0.002211 -0.003326 -0.008011 0.012697 -0.047278 -0.000851 0Cu 2dyz 0.027828 0.005594 -0.007075 -0.016571 -0.026888 -0.067600 0Cu 2dx2y2 0.005942 0.004877 -0.000149 -0.021909 -0.027924 -0.017676 0Cu 2dxy 0.011432 -0.001289 -0.002567 0.053089 -0.003774 -0.029794 0Cu 3dz2 -0.001223 0.003145 0.008237 0.009700 -0.009818 0.030155 0Cu 3dxz -0.010400 0.004237 -0.000663 -0.019281 0.079766 -0.000447 0Cu 3dyz -0.043675 -0.005400 0.013337 0.031343 0.066260 0.066780 0Cu 3dx2y2 -0.014235 -0.005489 -0.007713 0.040786 0.048200 0.020870 0Cu 3dxy -0.017749 -0.019340 0.005662 -0.089152 0.019558 0.030603 0Cu 4pz -0.013777 0.022156 0.254192 -0.031900 -0.025973 0.049026 0Cu 4px -0.000182 -0.047573 0.095082 -0.022293 -0.002206 0.024983 0Cu 4py -0.006594 0.231349 -0.001219 0.063306 -0.031881 0.008962 0Cu 4dz2 0.009255 -0.006112 -0.062274 0.008543 -0.137476 0.196009 0Cu 4dxz 0.006037 0.030879 0.101313 -0.056190 0.159231 -0.049809 0Cu 4dyz -0.014577 -0.048451 0.098339 0.040082 -0.091242 0.495360 0Cu 4dx2y2 -0.007439 -0.026454 0.051046 0.081094 0.060031 0.157537 0Cu 4dxy -0.015495 0.117957 0.027579 -0.146057 -0.054151 0.234883 0Cu 1f0 0.006684 -0.008724 0.020014 -0.001210 0.006996 -0.005504 0Cu 1f+1 0.011393 0.001989 0.026264 -0.000731 0.002840 0.006251 0Cu 1f-1 -0.009805 -0.011230 -0.001224 -0.001530 0.005681 -0.004696 0Cu 1f+2 -0.001726 -0.008424 -0.004173 0.006344 -0.000194 -0.007428 0Cu 1f-2 0.007647 0.002956 -0.010823 -0.000961 -0.015672 0.012357 0Cu 1f+3 -0.002565 -0.011210 0.003645 0.005802 0.007185 0.003567 0Cu 1f-3 -0.006172 0.028507 0.004644 -0.007100 0.005363 -0.006176 1Cu 1s -0.000218 0.000618 0.000282 -0.000565 -0.000171 0.000525 1Cu 2s -0.000402 0.000894 0.000383 -0.000989 -0.000295 0.000925 1Cu 3s -0.003681 0.010026 0.004533 -0.009439 -0.002847 0.008785 1Cu 4s 0.007356 -0.017513 -0.007564 0.018344 0.005504 -0.017171 1Cu 5s -0.021135 0.023977 0.002672 -0.075113 -0.025801 0.025642 1Cu 6s 0.007608 -0.002504 -0.000437 0.032615 0.009210 -0.021592 1Cu 1pz -0.000771 -0.000689 -0.004052 -0.000280 -0.000234 -0.000717 1Cu 1px -0.000352 0.000867 -0.001740 -0.000282 -0.000049 -0.000746 1Cu 1py 0.000228 -0.004239 0.000186 0.000524 -0.000026 -0.000340 1Cu 2pz 0.003635 0.003096 0.018727 0.001113 0.001599 0.003346 1Cu 2px 0.001652 -0.003910 0.007929 0.001359 0.000447 0.003253 1Cu 2py -0.001049 0.019593 -0.000837 -0.003003 0.000030 0.001517 1Cu 3pz -0.010395 -0.007951 -0.052692 -0.002600 -0.006579 -0.010162 1Cu 3px -0.004798 0.010644 -0.021485 -0.003993 -0.002166 -0.007923 1Cu 3py 0.002822 -0.054822 0.001973 0.010784 -0.000084 -0.003764 1Cu 1dz2 0.001865 -0.000407 0.002195 0.002994 -0.005190 -0.006709 1Cu 1dxz 0.000408 -0.001838 -0.004361 -0.005405 0.019137 0.001455 1Cu 1dyz 0.010962 0.002235 -0.003148 0.006109 0.010165 -0.030399 1Cu 1dx2y2 0.002160 0.002192 -0.001012 0.008682 0.011199 -0.003675 1Cu 1dxy 0.004493 -0.002474 -0.000210 -0.022393 0.000939 -0.011273 1Cu 2dz2 -0.004217 0.001202 -0.003413 -0.007052 0.010128 0.016198 1Cu 2dxz -0.002513 0.004159 0.008654 0.012898 -0.046690 -0.004743 1Cu 2dyz -0.028466 -0.004898 0.007955 -0.014881 -0.027721 0.077549 1Cu 2dx2y2 -0.006457 -0.004634 0.001450 -0.021481 -0.028115 0.008786 1Cu 2dxy -0.011662 0.002785 0.000787 0.053549 -0.004163 0.028505 1Cu 3dz2 0.001868 -0.004440 -0.008288 0.009034 -0.009447 -0.007521 1Cu 3dxz 0.010857 -0.005556 -0.000544 -0.018872 0.078341 0.010013 1Cu 3dyz 0.045081 0.002965 -0.014940 0.029076 0.066724 -0.085894 1Cu 3dx2y2 0.015083 0.004975 0.005149 0.040378 0.048312 -0.007851 1Cu 3dxy 0.018399 0.016114 -0.003064 -0.089177 0.020656 -0.029778 1Cu 4pz -0.015414 0.024791 0.245823 0.042195 0.029828 0.049139 1Cu 4px -0.000780 -0.044742 0.090036 0.027656 -0.000429 0.022844 1Cu 4py -0.007672 0.223255 -0.001026 -0.065930 0.036373 0.010125 1Cu 4dz2 -0.011631 0.008151 0.063411 0.010142 -0.139118 -0.172836 1Cu 4dxz -0.005627 -0.033509 -0.101440 -0.058465 0.148634 0.048202 1Cu 4dyz 0.013632 0.048214 -0.097395 0.029454 -0.087435 -0.487382 1Cu 4dx2y2 0.009126 0.026376 -0.050359 0.073711 0.071452 -0.149712 1Cu 4dxy 0.015621 -0.117716 -0.022486 -0.149021 -0.051736 -0.222461 1Cu 1f0 0.006761 -0.009219 0.020634 0.001494 -0.007551 -0.006590 1Cu 1f+1 0.011772 0.001738 0.026572 0.001627 -0.002083 0.007145 1Cu 1f-1 -0.011352 -0.011554 -0.001175 0.001177 -0.006197 -0.003697 1Cu 1f+2 -0.001489 -0.008925 -0.003531 -0.006975 -0.000990 -0.007368 1Cu 1f-2 0.009169 0.001602 -0.011224 0.000008 0.016930 0.011192 1Cu 1f+3 -0.003503 -0.010816 0.004075 -0.005152 -0.007549 0.002650 1Cu 1f-3 -0.007144 0.029306 0.004392 0.006676 -0.005207 -0.006589 2C 1s 0.000827 -0.001190 0.001412 -0.000225 -0.000068 -0.000298 2C 2s 0.000494 -0.000797 -0.000539 -0.000207 0.000279 -0.000337 2C 3s 0.029590 -0.003072 0.122690 -0.005177 -0.015489 0.001059 2C 4s -0.152667 -0.051303 -0.543183 0.011495 0.101811 -0.029954 2C 5s 0.354602 0.090315 0.885063 0.011396 -0.002075 0.028820 2C 1pz -0.002083 0.007178 0.006445 0.007534 -0.010440 0.008144 2C 1px 0.003000 -0.001651 0.005110 -0.025290 0.025738 -0.026151 2C 1py -0.004331 0.012778 -0.004067 -0.004021 0.006944 -0.001595 2C 2pz -0.039535 -0.129401 -0.127391 -0.096706 0.141495 -0.106195 2C 2px -0.036434 0.015609 -0.072546 0.270678 -0.268545 0.229367 2C 2py 0.018770 -0.188131 0.005979 0.034058 -0.042047 -0.012655 2C 3pz 0.075473 0.035454 0.130857 0.011367 -0.000001 0.018059 2C 3px 0.018643 -0.003993 0.022334 -0.023971 0.004011 -0.020490 2C 3py 0.031362 0.062649 0.104079 -0.007647 0.014163 0.003291 2C 1dz2 0.005356 -0.028264 0.017196 0.014147 -0.022438 0.011861 2C 1dxz 0.008259 -0.022371 0.016368 -0.027357 0.025956 -0.031282 2C 1dyz -0.010481 0.016080 -0.023781 0.007245 -0.002312 0.008224 2C 1dx2y2 0.006172 -0.008574 0.011702 0.005468 -0.008852 0.006136 2C 1dxy 0.001362 0.002058 -0.001398 -0.033039 0.038166 -0.035661 2C 2dz2 0.017923 -0.085749 0.016927 -0.042229 0.050009 -0.036530 2C 2dxz 0.019812 -0.064978 0.036161 0.038726 -0.046848 0.016314 2C 2dyz -0.025096 -0.028902 -0.054555 0.030176 -0.027538 0.010613 2C 2dx2y2 -0.015751 0.042283 -0.035629 0.060733 -0.056423 0.053583 2C 2dxy -0.017099 0.012294 -0.031033 -0.035567 0.042359 -0.017389 2C 1f0 0.005387 -0.027613 0.019752 0.041444 -0.049243 0.048094 2C 1f+1 0.008222 -0.017757 0.022508 -0.035963 0.034940 -0.043398 2C 1f-1 -0.008880 0.007496 -0.033738 -0.007371 0.012104 -0.014703 2C 1f+2 0.019781 -0.034919 0.036117 -0.026233 0.022872 -0.033611 2C 1f-2 -0.011626 0.023198 -0.035299 -0.006056 0.016103 0.003238 2C 1f+3 0.014630 -0.040290 0.037014 0.005171 -0.012284 0.011834 2C 1f-3 -0.027295 0.063028 -0.053928 0.010904 0.001062 0.015409 3C 1s -0.000228 -0.001596 -0.001150 -0.000353 -0.000110 -0.000235 3C 2s 0.000149 0.000331 -0.000930 -0.000275 -0.000317 -0.000082 3C 3s -0.009684 -0.125213 0.001825 -0.005544 0.007771 -0.011589 3C 4s 0.002989 0.571314 -0.053233 0.008563 -0.066133 0.044068 3C 5s 0.058975 -0.981243 0.077657 -0.065516 -0.041715 -0.025015 3C 1pz 0.003177 0.006155 0.013383 -0.009120 -0.008267 -0.007277 3C 1px -0.001056 -0.001150 0.000863 0.031567 0.020421 0.021395 3C 1py -0.000444 0.006372 -0.007101 0.006841 0.002565 0.005002 3C 2pz -0.062288 -0.018588 -0.175710 0.075002 0.064471 0.050415 3C 2px -0.014331 0.042877 -0.022382 -0.335532 -0.243591 -0.185668 3C 2py 0.041498 -0.158326 0.103593 -0.041812 -0.000904 -0.036540 3C 3pz 0.026577 -0.097654 0.056818 -0.006921 -0.034746 -0.002741 3C 3px 0.013065 -0.072054 0.011877 -0.015783 0.023324 -0.008700 3C 3py -0.025103 0.152855 -0.024198 0.013515 0.012665 -0.007247 3C 1dz2 0.006959 0.020583 0.023845 -0.023936 -0.019175 -0.015905 3C 1dxz -0.000792 0.007338 -0.000596 0.032453 0.020272 0.021883 3C 1dyz -0.006948 -0.026942 -0.019663 0.017523 0.013314 0.010551 3C 1dx2y2 0.009450 0.015993 0.021844 0.029780 0.012063 0.018968 3C 1dxy 0.003141 -0.003043 0.005571 -0.031751 -0.017356 -0.020173 3C 2dz2 0.008599 -0.012911 0.027522 -0.055099 -0.032572 -0.021293 3C 2dxz -0.013347 -0.024494 -0.048193 0.038848 0.027539 0.007756 3C 2dyz 0.007772 -0.071343 0.009898 -0.031196 -0.013566 -0.024249 3C 2dx2y2 0.034979 0.044727 0.087774 0.019135 0.016387 0.005953 3C 2dxy 0.007419 -0.016819 0.022004 0.101108 0.059316 0.048471 3C 1f0 0.004761 0.001060 0.019128 0.015421 0.016469 0.015875 3C 1f+1 0.023797 0.068632 0.067126 -0.008234 -0.020052 -0.008873 3C 1f-1 -0.006470 -0.016096 -0.018136 0.000284 -0.005934 -0.009499 3C 1f+2 -0.013447 -0.055723 -0.033287 0.017459 0.010172 0.000918 3C 1f-2 -0.007908 -0.032655 -0.023386 -0.003399 0.007835 0.006538 3C 1f+3 -0.001647 0.012324 -0.004236 0.061467 0.045925 0.045672 3C 1f-3 0.009898 0.027565 0.018274 0.036334 0.017672 0.021405 4C 1s -0.001864 0.004941 0.004322 0.000624 -0.000948 0.001446 4C 2s -0.003222 0.008354 0.007310 0.001140 -0.001198 0.002596 4C 3s 0.019505 -0.117439 -0.200812 0.015112 -0.036239 -0.004179 4C 4s -0.019232 0.415308 0.797562 -0.107342 0.235363 -0.052278 4C 5s -0.249904 -0.060623 -0.417958 0.003818 0.213488 -0.055076 4C 1pz 0.002288 0.000054 -0.004752 0.082945 -0.098539 0.085393 4C 1px 0.035286 -0.012022 0.020012 -0.256907 0.284228 -0.262815 4C 1py 0.010278 0.006271 -0.006452 -0.050904 0.055233 -0.051675 4C 2pz -0.027524 -0.251662 0.004493 0.336789 -0.381308 0.465944 4C 2px 0.052360 -0.181751 0.167585 -1.233378 1.521804 -1.785064 4C 2py -0.106912 0.101161 -0.203809 -0.267867 0.436371 -0.383131 4C 3pz 0.144412 0.190488 0.249790 0.044986 0.105117 0.048147 4C 3px -0.006507 0.055749 0.016446 -0.096042 0.119288 -0.132067 4C 3py 0.128640 0.031944 0.204700 -0.010375 0.090055 -0.027157 4C 1dz2 0.013644 -0.073684 0.065832 0.158222 -0.199194 0.185873 4C 1dxz 0.028885 -0.035688 0.060326 -0.270968 0.298671 -0.324343 4C 1dyz -0.013435 0.031068 -0.039680 -0.022163 0.037167 -0.042669 4C 1dx2y2 0.032688 -0.062645 0.031169 -0.049970 0.038124 -0.086180 4C 1dxy 0.014995 -0.030359 0.017093 -0.137301 0.164039 -0.116794 4C 2dz2 0.043933 -0.033361 0.035901 0.081506 -0.153234 0.208165 4C 2dxz 0.020104 -0.039929 -0.010312 -0.102141 0.157503 -0.289492 4C 2dyz 0.008905 0.096752 0.028649 0.001026 0.001939 0.003448 4C 2dx2y2 0.000413 -0.044649 0.125863 -0.030972 0.084942 -0.060562 4C 2dxy 0.001821 0.006833 0.071954 -0.096165 0.122326 -0.203889 4C 1f0 -0.020563 0.047253 -0.041860 -0.040584 0.049915 -0.005597 4C 1f+1 -0.060427 0.157582 -0.140762 0.037521 -0.011229 0.010525 4C 1f-1 0.000370 -0.017992 -0.007015 0.010987 -0.015276 -0.006266 4C 1f+2 0.015030 -0.038696 0.038756 0.104562 -0.126098 0.111070 4C 1f-2 0.053513 -0.175194 0.143194 0.032641 -0.078287 0.041589 4C 1f+3 -0.087971 0.196505 -0.181887 0.189069 -0.178495 0.285160 4C 1f-3 0.064416 -0.190401 0.158854 0.128520 -0.210392 0.169447 5C 1s -0.000502 -0.003975 0.004848 -0.000659 -0.000118 -0.000246 5C 2s -0.000972 -0.006770 0.008061 -0.001132 -0.000958 -0.000500 5C 3s 0.019452 0.183552 -0.124331 0.017474 0.054552 0.013871 5C 4s -0.055541 -0.717843 0.455111 -0.033335 -0.243633 -0.040171 5C 5s -0.099783 0.492931 -0.030514 -0.000973 -0.188457 0.004455 5C 1pz 0.016238 0.015748 0.021642 -0.103100 -0.067061 -0.065222 5C 1px -0.023241 -0.021551 -0.046951 0.332372 0.224133 0.206811 5C 1py -0.013034 0.000949 -0.003696 0.060664 0.033507 0.038851 5C 2pz 0.011750 0.303640 0.222048 -0.546801 -0.456365 -0.461771 5C 2px 0.018426 -0.056641 -0.267876 1.632572 1.039598 1.432658 5C 2py 0.135953 -0.005843 0.189781 0.363800 0.308634 0.293942 5C 3pz 0.013363 -0.231427 0.005497 -0.069795 -0.104683 -0.059049 5C 3px 0.046539 -0.142808 0.049277 0.077786 0.038421 0.186664 5C 3py -0.105192 0.292161 -0.152999 0.084931 0.174549 0.038141 5C 1dz2 0.024923 0.066534 0.092194 -0.091343 -0.053115 -0.037436 5C 1dxz 0.008083 0.024347 0.027960 0.112890 0.034044 0.036397 5C 1dyz -0.015868 -0.056221 -0.048264 0.148334 0.115006 0.105001 5C 1dx2y2 0.017845 0.052467 0.010790 0.206710 0.129213 0.138953 5C 1dxy 0.021761 0.045308 0.066427 -0.334526 -0.252100 -0.262721 5C 2dz2 0.023134 0.124073 0.041619 -0.035614 -0.011333 -0.058844 5C 2dxz 0.044423 0.054672 0.014972 0.077410 0.088831 0.106986 5C 2dyz -0.016833 0.038928 -0.104482 0.090851 0.057232 0.113906 5C 2dx2y2 -0.007954 -0.011049 0.027758 0.091807 0.009488 0.141572 5C 2dxy -0.040395 0.035259 0.033518 -0.223812 -0.129944 -0.255256 5C 1f0 -0.036580 -0.124004 -0.121783 0.177672 0.158398 0.163538 5C 1f+1 -0.066510 -0.178977 -0.165337 -0.158827 -0.078776 -0.153532 5C 1f-1 -0.020753 -0.069017 -0.065219 -0.020466 -0.013086 -0.027447 5C 1f+2 0.072593 0.181105 0.208371 -0.157610 -0.142792 -0.122911 5C 1f-2 -0.009388 -0.022942 -0.003481 -0.091216 -0.055113 -0.062863 5C 1f+3 0.007005 0.035343 0.036529 -0.132009 -0.051293 -0.054465 5C 1f-3 -0.062966 -0.179904 -0.168124 -0.079424 -0.024607 -0.037095 6C 1s 0.000563 0.004035 -0.004747 -0.000173 0.000407 -0.000328 6C 2s 0.001083 0.006899 -0.007889 -0.000293 -0.000071 -0.000388 6C 3s -0.019945 -0.185196 0.123873 0.018536 0.049081 -0.023425 6C 4s 0.054129 0.721904 -0.459350 -0.072143 -0.247282 0.103599 6C 5s 0.099381 -0.490063 0.030178 -0.001576 -0.200702 -0.014832 6C 1pz 0.017639 0.016966 0.017856 0.103394 0.067547 -0.067349 6C 1px -0.027566 -0.024674 -0.034681 -0.330605 -0.223934 0.224580 6C 1py -0.013883 -0.000408 -0.001796 -0.062587 -0.034854 0.042536 6C 2pz 0.021069 0.304051 0.204688 0.550546 0.468861 -0.448943 6C 2px 0.002237 -0.071747 -0.211080 -1.618378 -1.037622 1.517335 6C 2py 0.130374 -0.006149 0.201084 -0.368037 -0.318848 0.401578 6C 3pz 0.012238 -0.230647 -0.001270 0.066773 0.098535 -0.111723 6C 3px 0.044137 -0.140531 0.047536 -0.074271 -0.049551 0.165869 6C 3py -0.104030 0.291553 -0.144470 -0.083947 -0.164385 0.086808 6C 1dz2 -0.027189 -0.069676 -0.091378 -0.090192 -0.053881 0.016343 6C 1dxz -0.005393 -0.017086 -0.027126 0.115051 0.036843 -0.056530 6C 1dyz 0.018318 0.056837 0.043313 0.149606 0.117491 -0.101993 6C 1dx2y2 -0.016012 -0.050544 -0.018583 0.201454 0.125390 -0.166592 6C 1dxy -0.025130 -0.044792 -0.051642 -0.334284 -0.252875 0.276099 6C 2dz2 -0.023729 -0.124950 -0.039775 -0.034336 -0.012224 0.049804 6C 2dxz -0.043814 -0.053690 -0.018422 0.077320 0.089214 -0.127672 6C 2dyz 0.017019 -0.037470 0.101145 0.093449 0.056175 -0.117837 6C 2dx2y2 0.008183 0.014087 -0.031732 0.087057 0.007654 -0.127770 6C 2dxy 0.039291 -0.036053 -0.024447 -0.222513 -0.131550 0.273684 6C 1f0 -0.038640 -0.120467 -0.112766 -0.178946 -0.160857 0.144849 6C 1f+1 -0.067367 -0.179271 -0.174368 0.152164 0.072493 -0.216701 6C 1f-1 -0.022118 -0.071738 -0.069150 0.018765 0.010265 -0.049927 6C 1f+2 0.075531 0.179161 0.201711 0.160741 0.146385 -0.078004 6C 1f-2 -0.006907 -0.017974 -0.002523 0.092561 0.057422 -0.077000 6C 1f+3 0.010770 0.043866 0.037605 0.129919 0.051743 -0.052115 6C 1f-3 -0.062354 -0.175521 -0.169251 0.078169 0.022086 -0.098317 7C 1s 0.001823 -0.004830 -0.004447 -0.000008 -0.000520 -0.000633 7C 2s 0.003110 -0.008189 -0.007508 0.000049 -0.000441 -0.001269 7C 3s -0.017843 0.118955 0.199888 0.025813 -0.038066 0.010258 7C 4s 0.015100 -0.427586 -0.787765 -0.120576 0.210572 -0.013302 7C 5s 0.249391 0.060482 0.411215 0.018081 0.210834 0.059417 7C 1pz 0.003008 -0.001262 -0.004017 -0.083015 0.098287 0.085139 7C 1px 0.032644 -0.009120 0.016666 0.251166 -0.276734 -0.257138 7C 1py 0.009666 0.006859 -0.007082 0.049030 -0.053353 -0.053753 7C 2pz -0.024463 -0.250196 0.003436 -0.329439 0.371845 0.541440 7C 2px 0.041685 -0.162247 0.153207 1.203202 -1.481789 -1.726764 7C 2py -0.109978 0.111109 -0.204079 0.249970 -0.425315 -0.413075 7C 3pz 0.147422 0.189595 0.253257 -0.030902 -0.105894 0.092047 7C 3px -0.007734 0.057730 0.013466 0.098099 -0.124268 -0.125366 7C 3py 0.129646 0.032018 0.203678 0.020872 -0.093539 0.025353 7C 1dz2 -0.016090 0.077519 -0.067752 0.149334 -0.192169 -0.207849 7C 1dxz -0.025623 0.030301 -0.054486 -0.268002 0.293332 0.312943 7C 1dyz 0.014790 -0.034944 0.041878 -0.018620 0.036110 0.055856 7C 1dx2y2 -0.031014 0.058925 -0.025955 -0.045353 0.033146 0.067596 7C 1dxy -0.015438 0.033216 -0.019623 -0.135104 0.159100 0.104840 7C 2dz2 -0.044197 0.037886 -0.036377 0.078085 -0.149686 -0.200721 7C 2dxz -0.018684 0.037547 0.010164 -0.093387 0.149585 0.299101 7C 2dyz -0.009013 -0.096587 -0.027951 0.001023 -0.000133 0.002784 7C 2dx2y2 -0.000798 0.041250 -0.123066 -0.035689 0.085575 0.039439 7C 2dxy -0.002829 -0.009284 -0.072429 -0.095687 0.118282 0.195967 7C 1f0 -0.019185 0.042534 -0.036411 0.040787 -0.049912 -0.018439 7C 1f+1 -0.062406 0.161384 -0.141018 -0.042706 0.010520 -0.037547 7C 1f-1 -0.001039 -0.014798 -0.010199 -0.011785 0.014628 -0.005700 7C 1f+2 0.014910 -0.035331 0.034826 -0.102569 0.123607 0.123770 7C 1f-2 0.055766 -0.180392 0.144185 -0.024438 0.075449 0.089880 7C 1f+3 -0.084946 0.191514 -0.172360 -0.189784 0.173985 0.233289 7C 1f-3 0.066235 -0.194887 0.157938 -0.116020 0.202695 0.217842 8C 1s 0.000237 0.001594 0.001180 -0.000318 -0.000054 0.000728 8C 2s -0.000158 -0.000334 0.000945 -0.000301 -0.000344 0.000428 8C 3s 0.010555 0.125038 -0.001137 -0.003958 0.012054 0.021002 8C 4s -0.007231 -0.568888 0.051174 0.003578 -0.085842 -0.073156 8C 5s -0.053015 0.977958 -0.066224 -0.060822 -0.013788 0.135069 8C 1pz 0.003401 0.006257 0.013146 0.009120 0.008354 -0.002376 8C 1px -0.001566 -0.001616 0.001858 -0.031380 -0.020632 0.024790 8C 1py -0.000473 0.006248 -0.006937 -0.006623 -0.002115 0.006031 8C 2pz -0.063933 -0.020592 -0.174649 -0.078082 -0.064698 -0.002299 8C 2px -0.009020 0.046114 -0.033361 0.332805 0.245082 -0.225153 8C 2py 0.040966 -0.155831 0.102881 0.044251 -0.004283 -0.036726 8C 3pz 0.025931 -0.099026 0.055131 0.007758 0.030777 -0.004072 8C 3px 0.013558 -0.068623 0.012881 0.015092 -0.023642 -0.012325 8C 3py -0.024303 0.152287 -0.021638 -0.013784 -0.008298 0.014155 8C 1dz2 -0.007345 -0.020533 -0.022774 -0.024119 -0.019466 0.010639 8C 1dxz 0.001156 -0.007086 -0.000697 0.032610 0.020287 -0.025504 8C 1dyz 0.007442 0.027167 0.019158 0.017826 0.014061 -0.004996 8C 1dx2y2 -0.009244 -0.015298 -0.022954 0.028580 0.011336 -0.028226 8C 1dxy -0.003772 0.002045 -0.004894 -0.031692 -0.017438 0.021530 8C 2dz2 -0.008861 0.012573 -0.024957 -0.054031 -0.030146 0.031038 8C 2dxz 0.014130 0.025640 0.047240 0.042682 0.029736 0.004939 8C 2dyz -0.008022 0.070376 -0.008863 -0.029336 -0.010937 0.026508 8C 2dx2y2 -0.035151 -0.045577 -0.090105 0.014924 0.013635 -0.029245 8C 2dxy -0.005549 0.018413 -0.024793 0.100098 0.061000 -0.061039 8C 1f0 0.005166 0.003058 0.021562 -0.014758 -0.015936 0.021361 8C 1f+1 0.023888 0.066876 0.065829 0.010457 0.021879 0.008229 8C 1f-1 -0.006835 -0.017074 -0.019024 -0.000713 0.005512 -0.012442 8C 1f+2 -0.014561 -0.057538 -0.034115 -0.018392 -0.011809 -0.009551 8C 1f-2 -0.007860 -0.031753 -0.023021 0.002675 -0.008769 -0.000008 8C 1f+3 -0.002045 0.012695 -0.000707 -0.060636 -0.044715 0.052040 8C 1f-3 0.009734 0.026820 0.019864 -0.036029 -0.016965 0.030124 9C 1s -0.000824 0.001165 -0.001353 -0.000353 0.000016 -0.000085 9C 2s -0.000493 0.000779 0.000570 -0.000220 0.000302 0.000066 9C 3s -0.029510 0.002736 -0.120831 -0.012364 -0.011913 -0.007130 9C 4s 0.152527 0.050320 0.535583 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-0.241503 34O 1f-1 0.022572 0.069049 0.068345 -0.078101 -0.036732 0.079422 34O 1f+2 -0.051538 -0.150858 -0.145789 -0.047491 -0.083727 0.016232 34O 1f-2 0.052801 0.136446 0.128585 0.076414 0.096451 -0.024811 34O 1f+3 0.074146 0.154994 0.214150 0.209908 0.170464 -0.106696 34O 1f-3 0.015541 0.057271 0.044874 -0.181887 -0.096191 0.102800 35O 1s -0.000579 -0.000767 0.000224 0.005151 -0.005831 -0.004516 35O 2s -0.001393 -0.002702 0.001232 0.020799 -0.023977 -0.020068 35O 3s 0.007578 0.034636 -0.028912 -0.311804 0.369199 0.334107 35O 4s -0.015448 -0.085949 0.129228 0.823879 -1.006573 -0.991270 35O 5s -0.001352 0.092282 0.205685 0.507374 -0.736088 -0.656226 35O 1pz -0.001409 -0.029055 0.008126 -0.009709 0.023027 0.034337 35O 1px -0.007833 -0.009695 0.007179 -0.077030 0.095779 0.098388 35O 1py -0.026888 0.033402 -0.038951 -0.063452 0.054523 0.080073 35O 2pz 0.000821 0.111039 -0.034278 0.109521 -0.171278 -0.205424 35O 2px 0.026904 0.029139 0.018546 0.503431 -0.647040 -0.684221 35O 2py 0.110435 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0.139708 -0.086963 -0.107718 0.094175 0.082382 35O 1f-1 -0.044861 0.114587 -0.077415 -0.078797 0.068255 0.062805 35O 1f+2 -0.053944 0.165959 -0.141287 0.003772 -0.056801 -0.033084 35O 1f-2 0.004015 0.008412 0.006526 0.084305 -0.087383 -0.063529 35O 1f+3 0.086945 -0.211414 0.205200 0.042577 0.006932 -0.062486 35O 1f-3 -0.025421 0.005851 0.022766 -0.259370 0.301119 0.333304 660 661 662 663 664 665 6.07232 6.07783 6.09586 6.10090 6.10170 6.10294 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000014 0.004043 0.000200 -0.003437 -0.000031 -0.000231 0Cu 2s -0.000020 0.007110 0.000346 -0.005957 -0.000059 -0.000336 0Cu 3s -0.000221 0.067681 0.003334 -0.057386 -0.000531 -0.003746 0Cu 4s 0.000559 -0.131729 -0.006484 0.110869 0.001265 0.006770 0Cu 5s -0.014973 0.172488 0.015008 -0.183271 -0.008820 -0.012986 0Cu 6s 0.013415 -0.066816 -0.007064 0.020756 0.007472 0.002090 0Cu 1pz 0.000291 -0.002741 -0.000602 0.001283 -0.000297 0.000076 0Cu 1px 0.000067 0.006677 -0.000087 -0.004827 -0.000450 0.000419 0Cu 1py -0.000152 0.001295 0.000334 -0.000914 -0.000440 -0.000295 0Cu 2pz -0.001191 0.011854 0.002655 -0.005425 0.001316 -0.000657 0Cu 2px -0.000235 -0.028522 0.000410 0.020632 0.001852 -0.001893 0Cu 2py 0.000639 -0.005537 -0.001487 0.003792 0.002201 0.001240 0Cu 3pz 0.002647 -0.027876 -0.006699 0.011902 -0.003974 0.002662 0Cu 3px 0.000257 0.064222 -0.001317 -0.046450 -0.004157 0.004892 0Cu 3py -0.001371 0.012653 0.003791 -0.007597 -0.006227 -0.003401 0Cu 1dz2 0.020069 0.004962 0.007042 -0.001819 -0.001811 -0.004009 0Cu 1dxz 0.005581 0.005261 0.001095 -0.004589 -0.001656 0.010649 0Cu 1dyz -0.016667 0.004484 0.015293 0.000722 0.004226 0.001638 0Cu 1dx2y2 0.012482 -0.005878 0.002981 0.006107 0.002823 0.004143 0Cu 1dxy -0.000659 -0.002980 0.006174 0.004323 -0.008771 0.001714 0Cu 2dz2 -0.052898 -0.013804 -0.019453 0.005365 0.004323 0.008985 0Cu 2dxz -0.015943 -0.014561 -0.003266 0.012582 0.004527 -0.025586 0Cu 2dyz 0.043754 -0.011554 -0.038235 -0.001615 -0.010646 -0.003417 0Cu 2dx2y2 -0.033229 0.016998 -0.008433 -0.017104 -0.006010 -0.010126 0Cu 2dxy 0.001663 0.008752 -0.015983 -0.011749 0.020603 -0.003557 0Cu 3dz2 0.086086 0.027131 0.025560 -0.016001 -0.000045 -0.010632 0Cu 3dxz 0.026656 0.030543 0.008421 -0.026370 -0.015284 0.035155 0Cu 3dyz -0.070985 0.014251 0.027396 -0.002476 0.014134 0.004127 0Cu 3dx2y2 0.051210 -0.039849 0.012656 0.037955 0.002554 0.015876 0Cu 3dxy -0.002492 -0.024776 0.014310 0.023754 -0.027623 -0.005946 0Cu 4pz -0.011781 0.082110 0.023788 -0.034703 0.098830 0.054108 0Cu 4px 0.005010 -0.150497 0.006543 0.111763 0.051593 -0.010153 0Cu 4py -0.000145 -0.027406 -0.014232 0.008727 -0.032870 0.097550 0Cu 4dz2 0.049837 0.275335 0.079395 -0.165768 -0.003395 -0.057439 0Cu 4dxz -0.018332 0.391347 -0.022434 -0.272915 -0.035340 0.086689 0Cu 4dyz -0.088835 0.111155 0.349787 0.005055 0.076149 0.004473 0Cu 4dx2y2 0.027176 -0.578671 -0.006571 0.409985 0.061047 0.044030 0Cu 4dxy -0.008460 -0.178066 0.109101 0.164855 -0.041014 0.014063 0Cu 1f0 0.002215 -0.001690 -0.001985 0.000064 -0.001385 0.003356 0Cu 1f+1 -0.002447 0.002588 0.001208 0.001333 0.001744 0.006425 0Cu 1f-1 -0.002827 -0.003116 -0.002568 -0.001679 0.001404 0.005353 0Cu 1f+2 -0.000278 -0.003389 -0.001166 0.001436 -0.003213 -0.002796 0Cu 1f-2 0.004409 -0.001377 0.006663 -0.000150 -0.003868 0.000397 0Cu 1f+3 0.004339 0.000706 -0.001144 0.001964 0.005078 0.003024 0Cu 1f-3 0.000185 0.000299 -0.006133 -0.002042 -0.004833 0.004348 1Cu 1s -0.000017 -0.004093 -0.000171 0.003505 0.000383 -0.000097 1Cu 2s -0.000032 -0.007134 -0.000296 0.006022 0.000658 -0.000100 1Cu 3s -0.000290 -0.068423 -0.002851 0.058445 0.006384 -0.001504 1Cu 4s 0.000775 0.132640 0.005559 -0.112461 -0.012112 0.002387 1Cu 5s -0.016161 -0.165171 -0.010713 0.184010 0.013253 -0.005942 1Cu 6s 0.016059 0.065146 0.007030 -0.019882 0.003169 0.000837 1Cu 1pz -0.000007 -0.002754 -0.000603 0.001268 0.000578 0.000067 1Cu 1px -0.000050 0.006646 -0.000077 -0.004815 -0.000062 -0.000647 1Cu 1py 0.000165 0.001323 0.000344 -0.000958 0.000232 0.000350 1Cu 2pz -0.000096 0.011891 0.002652 -0.005368 -0.002524 0.000036 1Cu 2px 0.000144 -0.028376 0.000369 0.020557 0.000330 0.002870 1Cu 2py -0.000694 -0.005656 -0.001540 0.004012 -0.001307 -0.001495 1Cu 3pz 0.000945 -0.027817 -0.006633 0.011724 0.006826 -0.001167 1Cu 3px 0.000115 0.063717 -0.001224 -0.046143 -0.000676 -0.007101 1Cu 3py 0.001466 0.012927 0.003950 -0.008234 0.004170 0.004192 1Cu 1dz2 0.022942 -0.004234 -0.005866 0.002337 -0.001409 -0.003922 1Cu 1dxz 0.005516 -0.005448 -0.000720 0.004315 -0.001095 0.010968 1Cu 1dyz -0.008339 -0.005142 -0.016159 -0.001215 0.004520 0.001714 1Cu 1dx2y2 0.013825 0.006206 -0.002162 -0.006422 0.002129 0.003858 1Cu 1dxy 0.002585 0.002626 -0.006579 -0.003619 -0.009134 0.001590 1Cu 2dz2 -0.059975 0.011920 0.016116 -0.006626 0.003132 0.008673 1Cu 2dxz -0.015592 0.014900 0.002229 -0.011943 0.002991 -0.026306 1Cu 2dyz 0.022597 0.013301 0.040039 0.002730 -0.011363 -0.003591 1Cu 2dx2y2 -0.036457 -0.017789 0.006230 0.017706 -0.004044 -0.009295 1Cu 2dxy -0.006489 -0.007823 0.016761 0.010005 0.021502 -0.003129 1Cu 3dz2 0.091375 -0.024842 -0.019623 0.017547 0.002887 -0.009734 1Cu 3dxz 0.025895 -0.031540 -0.006887 0.026503 -0.011989 0.036277 1Cu 3dyz -0.050662 -0.018557 -0.029957 0.001471 0.015185 0.004301 1Cu 3dx2y2 0.053992 0.041457 -0.009314 -0.038521 -0.002031 0.013911 1Cu 3dxy 0.004908 0.022878 -0.015261 -0.020935 -0.029545 -0.007277 1Cu 4pz -0.002536 0.079390 0.020847 -0.023288 -0.107505 -0.059603 1Cu 4px -0.007071 -0.144870 0.005497 0.113056 -0.040840 0.015342 1Cu 4py 0.000767 -0.027930 -0.013085 0.009074 0.038615 -0.101668 1Cu 4dz2 0.109567 -0.266773 -0.076396 0.167407 0.017450 -0.050549 1Cu 4dxz -0.022046 -0.390258 0.023094 0.269627 -0.000974 0.101088 1Cu 4dyz 0.057687 -0.107194 -0.355392 -0.012791 0.087301 0.006612 1Cu 4dx2y2 0.051690 0.571940 0.006782 -0.412894 0.010913 0.025726 1Cu 4dxy 0.050677 0.176450 -0.113385 -0.161164 -0.057558 0.010941 1Cu 1f0 -0.000216 -0.002301 -0.002267 0.000200 0.001120 -0.003761 1Cu 1f+1 0.000199 0.002892 0.001432 0.001774 -0.002364 -0.007099 1Cu 1f-1 0.004363 -0.003146 -0.002509 -0.001474 -0.001738 -0.005760 1Cu 1f+2 0.002376 -0.003300 -0.000841 0.000968 0.003876 0.003031 1Cu 1f-2 -0.008187 -0.001917 0.006813 -0.000785 0.004286 -0.000689 1Cu 1f+3 -0.005016 0.001217 -0.001778 0.002382 -0.005560 -0.002786 1Cu 1f-3 0.002224 0.000615 -0.006259 -0.002450 0.005439 -0.005285 2C 1s -0.001636 0.000109 -0.000063 0.000002 0.000088 -0.000117 2C 2s -0.000960 -0.000035 -0.000103 -0.000076 0.000001 -0.000039 2C 3s -0.036158 0.012865 -0.002505 0.001956 0.002604 -0.004250 2C 4s 0.108433 -0.053894 0.005918 -0.017501 -0.010942 0.018985 2C 5s -0.361749 -0.001940 0.031304 0.050413 -0.029256 -0.071898 2C 1pz -0.001400 -0.001751 0.006813 0.006633 0.007634 -0.001372 2C 1px -0.006509 0.012586 -0.021714 -0.019997 -0.020238 0.003002 2C 1py 0.019556 0.002317 -0.005173 -0.004362 -0.006771 0.002231 2C 2pz -0.043865 0.029763 -0.075037 -0.092091 -0.082632 0.025802 2C 2px 0.065644 -0.168760 0.204937 0.228159 0.208494 -0.048698 2C 2py -0.220236 -0.029909 0.048243 0.042453 0.071737 -0.023221 2C 3pz -0.070129 -0.049687 -0.016086 0.003929 -0.044671 0.001886 2C 3px -0.010474 0.122605 0.064612 0.005166 0.093720 -0.049466 2C 3py -0.001011 0.028577 0.024172 0.015247 0.017106 -0.016700 2C 1dz2 -0.029202 -0.007697 0.016139 0.015263 0.018232 -0.003003 2C 1dxz -0.023854 0.015095 -0.025247 -0.026018 -0.024969 0.001000 2C 1dyz 0.020316 -0.007773 0.001710 0.003304 -0.000535 0.001814 2C 1dx2y2 -0.010819 -0.006539 0.001944 0.004590 0.002024 -0.000645 2C 1dxy 0.003692 0.024320 -0.023411 -0.028293 -0.023671 0.001751 2C 2dz2 -0.054305 -0.012339 -0.058387 -0.053441 -0.074486 0.020983 2C 2dxz -0.049943 0.024043 0.078954 0.058230 0.104973 -0.034673 2C 2dyz -0.018421 -0.024029 0.044930 0.049484 0.058163 -0.006947 2C 2dx2y2 0.083301 -0.032307 0.064815 0.075296 0.072405 -0.009158 2C 2dxy 0.028962 0.044710 -0.056270 -0.083959 -0.074637 0.004077 2C 1f0 -0.021182 -0.050445 0.006994 0.016254 -0.009449 0.004906 2C 1f+1 -0.012841 0.045373 -0.001971 -0.011952 0.011690 -0.006197 2C 1f-1 0.018295 0.010375 0.018366 0.021468 0.033779 -0.003241 2C 1f+2 -0.027275 0.029821 -0.001066 -0.004665 0.012467 -0.006069 2C 1f-2 0.026104 0.002775 -0.037262 -0.052899 -0.062790 0.007881 2C 1f+3 -0.044799 -0.016396 -0.035753 -0.043078 -0.060914 0.005866 2C 1f-3 0.057222 -0.012474 -0.006470 -0.004736 -0.016207 0.005734 3C 1s 0.001736 -0.000420 -0.000086 0.000138 -0.000101 0.000056 3C 2s 0.001040 -0.000167 -0.000147 0.000018 -0.000079 -0.000033 3C 3s 0.038840 -0.017998 0.002827 0.012203 -0.003687 -0.001316 3C 4s -0.123151 0.069238 -0.027776 -0.049190 0.015168 -0.000358 3C 5s 0.355336 -0.036775 0.025272 0.008160 0.077806 0.042267 3C 1pz -0.016360 -0.004117 -0.008941 0.006712 0.000557 -0.009720 3C 1px -0.015262 0.018272 0.023457 -0.015753 0.000880 0.018993 3C 1py -0.005804 0.005582 0.003193 -0.004184 0.001089 0.002800 3C 2pz 0.187088 0.041271 0.075849 -0.078895 -0.001827 0.099644 3C 2px 0.174513 -0.226066 -0.236148 0.196153 -0.026431 -0.200834 3C 2py 0.002483 -0.054419 0.000254 0.040443 -0.004488 -0.016335 3C 3pz -0.001745 -0.045272 0.038923 -0.012138 0.032783 0.048336 3C 3px 0.009299 0.124824 -0.067126 -0.004242 -0.038713 -0.087890 3C 3py -0.062671 0.018511 -0.012084 -0.004388 -0.022389 -0.017972 3C 1dz2 -0.016235 -0.016980 -0.014450 0.013748 0.002599 -0.013619 3C 1dxz -0.014334 0.026171 0.017090 -0.017306 -0.001476 0.013755 3C 1dyz 0.018056 0.006877 0.014707 -0.009544 -0.001528 0.013616 3C 1dx2y2 -0.038295 0.022646 0.019806 -0.016332 0.000816 0.013369 3C 1dxy 0.007691 -0.017283 -0.025567 0.019639 -0.000077 -0.023258 3C 2dz2 0.043536 -0.056953 -0.044841 0.056290 0.000495 -0.041347 3C 2dxz 0.051549 0.034899 0.074639 -0.081359 -0.002868 0.086219 3C 2dyz 0.009271 -0.008222 -0.024896 0.024118 -0.008084 -0.034843 3C 2dx2y2 -0.086911 0.047963 0.002437 -0.015426 -0.007385 -0.011998 3C 2dxy -0.053968 0.010549 0.126840 -0.081828 0.029469 0.132968 3C 1f0 -0.019605 0.028835 -0.024936 0.022466 -0.006192 -0.041498 3C 1f+1 -0.063085 -0.013893 0.022692 -0.019907 0.010080 0.030246 3C 1f-1 0.009469 -0.010906 0.029495 -0.029624 0.005237 0.041584 3C 1f+2 0.035639 0.004312 0.037030 -0.037001 -0.000263 0.046181 3C 1f-2 0.023011 0.001760 -0.029702 0.034204 -0.005930 -0.041003 3C 1f+3 -0.028657 0.075537 0.001742 -0.011691 -0.010875 -0.019710 3C 1f-3 -0.034392 0.041883 0.017187 -0.024018 -0.003602 0.008637 4C 1s 0.001028 0.000106 0.000739 0.000984 0.000305 -0.000055 4C 2s 0.001555 0.000075 0.001208 0.001704 0.000533 -0.000114 4C 3s 0.033443 -0.024381 0.007563 -0.004921 0.004942 0.005209 4C 4s -0.162549 0.131418 -0.071590 -0.034112 -0.047709 -0.020456 4C 5s 0.080160 -0.010723 -0.022410 -0.007157 -0.062540 0.028044 4C 1pz 0.008781 -0.065637 0.047429 0.061912 0.042308 -0.010538 4C 1px -0.017648 0.206456 -0.151750 -0.199298 -0.137543 0.032604 4C 1py 0.009414 0.040636 -0.030403 -0.040018 -0.027467 0.006997 4C 2pz -0.281962 -0.322992 0.304695 0.309845 0.245545 -0.014069 4C 2px -0.137783 1.025561 -1.019235 -1.050826 -0.743176 0.013284 4C 2py 0.135529 0.205582 -0.229091 -0.239262 -0.180566 0.021248 4C 3pz -0.110749 0.064409 0.059650 -0.013103 -0.047257 -0.082965 4C 3px -0.008981 -0.296141 -0.128681 0.163139 -0.062429 0.138644 4C 3py -0.159868 -0.077295 -0.017830 0.052206 -0.048994 -0.002579 4C 1dz2 -0.093672 -0.144398 0.058441 0.073514 0.016455 -0.011178 4C 1dxz -0.044237 0.242276 -0.101721 -0.125733 -0.024851 0.007148 4C 1dyz 0.052597 0.041637 0.055894 0.064566 0.106009 -0.014706 4C 1dx2y2 -0.051023 0.071636 0.063873 0.070283 0.135910 -0.025030 4C 1dxy -0.041816 0.052616 -0.247488 -0.286988 -0.333043 0.058213 4C 2dz2 0.026037 -0.115184 0.077285 0.084910 0.022844 0.042703 4C 2dxz 0.070242 0.165228 -0.112384 -0.119579 -0.042299 -0.067319 4C 2dyz 0.025837 0.017274 0.008404 0.006571 0.008222 -0.000672 4C 2dx2y2 -0.073469 0.035486 -0.008726 -0.019745 -0.003120 -0.002847 4C 2dxy -0.009582 0.116128 -0.123238 -0.099679 -0.066221 -0.060881 4C 1f0 0.037251 -0.004490 -0.152021 -0.178139 -0.231132 0.034448 4C 1f+1 0.174182 0.010358 0.132131 0.154306 0.194596 -0.017683 4C 1f-1 -0.002669 0.025510 0.096848 0.096923 0.142260 -0.020093 4C 1f+2 -0.045394 -0.063375 0.144546 0.163393 0.175720 -0.024233 4C 1f-2 -0.179486 -0.078941 -0.066445 -0.051843 -0.108528 0.008323 4C 1f+3 0.178924 -0.214241 -0.028026 -0.016591 -0.152541 0.038770 4C 1f-3 -0.190910 -0.119954 0.059399 0.061428 0.017325 -0.007552 5C 1s -0.000430 -0.000517 0.000932 -0.000098 0.000252 0.001223 5C 2s -0.000526 -0.001050 0.001566 -0.000046 0.000444 0.001814 5C 3s -0.028826 0.020136 -0.008364 -0.019448 -0.002365 0.008442 5C 4s 0.101565 -0.055383 0.001468 0.093293 0.009262 -0.096721 5C 5s -0.075887 0.018004 -0.027870 -0.005045 0.041345 -0.022216 5C 1pz 0.015650 -0.085195 -0.052016 0.054002 -0.001145 -0.039926 5C 1px -0.093622 0.270322 0.166108 -0.171123 0.004784 0.124054 5C 1py -0.013568 0.049462 0.033479 -0.034162 0.001856 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-0.013532 0.014002 0.002596 0.012131 31O 3s 0.025432 0.335461 0.225251 -0.211108 -0.026206 -0.187569 31O 4s -0.085552 -0.911012 -0.653611 0.550189 0.020700 0.498530 31O 5s -0.100858 -0.746449 -0.406026 0.446877 -0.054254 0.312662 31O 1pz 0.037151 0.087564 0.024796 -0.012222 0.010963 0.013398 31O 1px 0.004142 -0.063916 -0.043383 0.046056 0.004863 0.040361 31O 1py 0.023920 -0.048530 -0.074756 0.056172 0.003668 0.069480 31O 2pz -0.174418 -0.505870 -0.212112 0.145370 -0.048408 0.028631 31O 2px 0.001047 0.410588 0.304992 -0.268626 0.001695 -0.244694 31O 2py -0.072387 0.385324 0.436254 -0.337784 -0.007336 -0.376681 31O 3pz -0.037239 -0.019615 -0.102143 0.035069 0.075730 0.101834 31O 3px 0.022717 0.273279 0.241529 -0.128464 0.044316 -0.117641 31O 3py 0.000261 0.032130 0.092682 0.054132 -0.063348 -0.029686 31O 1dz2 -0.108871 -0.063984 0.114337 -0.090706 -0.025054 -0.179818 31O 1dxz 0.037468 0.162437 -0.106511 0.068325 0.030509 0.165846 31O 1dyz 0.040562 0.100133 0.058122 -0.052841 0.000028 -0.039131 31O 1dx2y2 -0.054939 -0.034187 -0.023114 0.003690 -0.002516 -0.001442 31O 1dxy 0.049050 0.034020 -0.159825 0.111786 0.034313 0.188276 31O 2dz2 -0.061359 -0.015370 0.031509 -0.023419 -0.003356 -0.043221 31O 2dxz 0.046909 0.137331 0.103382 -0.072600 0.000280 -0.058750 31O 2dyz 0.029601 0.153558 0.092882 -0.083394 -0.008341 -0.064328 31O 2dx2y2 -0.009508 0.027939 0.032465 -0.033789 -0.005153 -0.035239 31O 2dxy 0.025439 -0.148648 -0.121407 0.102667 0.004768 0.105700 31O 1f0 -0.108082 0.140823 0.100614 -0.083185 -0.007263 -0.083238 31O 1f+1 0.126272 0.198542 -0.183865 0.144316 0.062656 0.311985 31O 1f-1 0.252278 0.125546 -0.027243 0.026715 0.001010 0.102214 31O 1f+2 -0.018266 -0.075404 0.094286 -0.071521 -0.032703 -0.145163 31O 1f-2 -0.031260 -0.272937 -0.115417 0.120134 0.016059 0.065601 31O 1f+3 -0.107341 0.004740 0.137996 -0.127007 -0.029343 -0.192378 31O 1f-3 -0.060671 -0.037633 -0.180035 0.144751 0.045999 0.205012 32O 1s -0.000802 0.001313 -0.000315 -0.000925 0.000472 -0.000619 32O 2s -0.002718 0.004943 -0.001031 -0.003530 0.001605 -0.002016 32O 3s 0.036301 -0.074020 0.012739 0.054359 -0.021760 0.024735 32O 4s -0.084966 0.253451 -0.026874 -0.183418 0.050964 -0.062779 32O 5s 0.023680 -0.500902 0.005763 0.338966 -0.026830 0.083020 32O 1pz 0.030216 -0.002216 -0.001381 0.005216 0.002440 -0.017125 32O 1px 0.006977 0.025553 -0.001330 -0.018569 0.001944 -0.009181 32O 1py 0.005517 0.004375 0.002257 -0.002263 -0.003012 0.004145 32O 2pz -0.171392 -0.006703 -0.006026 -0.019865 -0.006298 0.092801 32O 2px -0.038783 -0.086576 0.003494 0.060899 -0.012079 0.044174 32O 2py -0.029492 0.011188 -0.010632 -0.013071 0.019934 -0.018697 32O 3pz 0.018638 0.039561 -0.048151 -0.041671 0.030232 0.029253 32O 3px -0.004863 -0.106423 -0.024456 0.056680 0.033845 -0.001960 32O 3py 0.010638 0.031093 0.010869 -0.021919 -0.044145 0.041563 32O 1dz2 -0.079491 0.031800 -0.016595 -0.027904 0.012267 -0.024378 32O 1dxz 0.015588 0.055205 -0.002057 -0.041919 0.025498 -0.000310 32O 1dyz -0.053910 -0.002551 0.000710 -0.012808 0.035162 0.041344 32O 1dx2y2 -0.020739 -0.051653 -0.013520 0.036696 0.035651 -0.014739 32O 1dxy -0.006218 -0.028417 0.008379 0.023371 -0.054707 0.058515 32O 2dz2 -0.001811 -0.006544 0.003839 -0.000134 0.003131 0.027482 32O 2dxz 0.029319 -0.004636 0.002294 0.010490 -0.007329 -0.032037 32O 2dyz -0.040663 -0.005936 -0.007491 0.001002 -0.017522 0.014278 32O 2dx2y2 0.028795 0.021803 0.007987 -0.012890 -0.018148 -0.003539 32O 2dxy -0.010190 -0.008172 -0.002943 0.002086 0.020590 -0.011386 32O 1f0 -0.004827 0.013034 -0.005613 -0.012521 0.012911 -0.003650 32O 1f+1 -0.006301 -0.008285 -0.003888 0.007764 -0.010911 -0.007009 32O 1f-1 -0.060377 0.010564 -0.009421 -0.017225 0.019514 0.009938 32O 1f+2 0.014749 -0.004996 0.005881 0.003057 0.007633 0.018350 32O 1f-2 0.050100 0.020135 -0.001437 -0.007447 0.016132 -0.050692 32O 1f+3 0.011983 0.002434 0.002766 0.000016 -0.010603 -0.006302 32O 1f-3 -0.024595 -0.016357 0.001293 0.006489 0.005899 0.018120 33O 1s -0.001504 -0.004554 0.002146 0.003894 -0.002025 0.001012 33O 2s -0.006323 -0.018100 0.010105 0.016248 -0.008846 0.003471 33O 3s 0.093117 0.266046 -0.173883 -0.250645 0.141276 -0.041336 33O 4s -0.222518 -0.677580 0.508895 0.656776 -0.374210 0.061924 33O 5s -0.070924 -0.561057 0.309968 0.525975 -0.249594 0.027306 33O 1pz 0.053023 0.045335 -0.067746 -0.078253 0.059051 -0.005711 33O 1px -0.007073 -0.071626 0.033795 0.047562 -0.016308 0.002350 33O 1py -0.030699 0.026638 -0.005140 0.013815 -0.029037 0.008304 33O 2pz -0.245870 -0.335852 0.392565 0.466807 -0.324164 0.023875 33O 2px 0.054597 0.406330 -0.253607 -0.319260 0.140600 -0.002048 33O 2py 0.119931 -0.148590 0.043257 -0.008149 0.089014 -0.024563 33O 3pz -0.069148 0.002325 0.123538 -0.019559 -0.000654 0.097579 33O 3px 0.053370 0.131084 -0.218544 -0.189682 0.102786 -0.038471 33O 3py 0.008401 0.088381 -0.032708 -0.022256 -0.035887 0.083001 33O 1dz2 -0.109253 0.012955 0.034851 0.067144 -0.084561 0.008693 33O 1dxz 0.034969 0.032829 -0.126125 -0.142186 0.136134 -0.024912 33O 1dyz 0.065008 -0.090342 -0.029897 -0.027922 0.071050 -0.011067 33O 1dx2y2 -0.021747 -0.097942 -0.046890 -0.042930 0.084312 -0.008631 33O 1dxy -0.090596 0.080766 0.121062 0.139143 -0.196737 0.024552 33O 2dz2 -0.079174 -0.053941 0.068861 0.092616 -0.069305 0.011989 33O 2dxz 0.073365 0.158431 -0.118076 -0.153170 0.087467 -0.017302 33O 2dyz 0.027722 -0.048684 0.020455 0.028152 -0.004987 0.007742 33O 2dx2y2 -0.005779 -0.050175 0.065290 0.064067 -0.038963 0.004330 33O 2dxy -0.036214 0.056718 -0.037329 -0.038606 0.014325 -0.003866 33O 1f0 -0.222434 0.039629 -0.048525 -0.050507 0.039252 -0.024090 33O 1f+1 0.183871 0.062427 -0.220208 -0.300169 0.298765 -0.060797 33O 1f-1 0.026279 -0.064931 0.024548 0.015675 0.014538 0.009115 33O 1f+2 -0.116534 -0.179505 0.094515 0.142591 -0.063505 0.024741 33O 1f-2 -0.150081 0.167057 0.057261 0.073649 -0.165536 0.010677 33O 1f+3 -0.088843 -0.104417 0.006999 0.007649 0.044877 -0.005778 33O 1f-3 -0.069586 0.125481 0.101105 0.136857 -0.216945 0.038860 34O 1s 0.000375 0.005445 0.002485 -0.003188 -0.000630 -0.002213 34O 2s 0.001155 0.022109 0.011554 -0.012958 -0.001878 -0.009552 34O 3s -0.007143 -0.332599 -0.196927 0.193525 0.016274 0.149210 34O 4s -0.023678 0.875219 0.571241 -0.487297 0.008220 -0.384358 34O 5s -0.066768 0.677867 0.385802 -0.415519 0.004984 -0.287295 34O 1pz 0.039624 -0.022775 0.014898 -0.023098 -0.016167 -0.037164 34O 1px 0.004933 -0.113439 -0.067043 0.057515 -0.004832 0.041893 34O 1py 0.025362 0.018015 0.055103 -0.032162 -0.007470 -0.047288 34O 2pz -0.164357 0.103787 -0.057328 0.073104 0.056000 0.135761 34O 2px -0.053275 0.694221 0.452024 -0.364140 0.044409 -0.271300 34O 2py -0.097935 -0.169327 -0.279667 0.189321 0.028907 0.233355 34O 3pz -0.015911 -0.138521 -0.065617 0.040980 -0.055446 -0.016851 34O 3px -0.043428 0.197581 0.274157 -0.061003 -0.076285 -0.125291 34O 3py -0.042058 0.045373 0.006712 -0.102440 0.065809 -0.044852 34O 1dz2 -0.018707 -0.126206 0.047984 -0.016476 -0.020611 -0.068559 34O 1dxz -0.128131 0.084066 -0.176250 0.117409 0.052165 0.223438 34O 1dyz 0.032873 -0.040230 -0.014338 0.017652 -0.006582 0.009690 34O 1dx2y2 -0.053169 0.084000 0.049873 -0.034586 0.002956 -0.017294 34O 1dxy -0.081114 0.018981 -0.147918 0.119014 0.038409 0.175115 34O 2dz2 -0.001118 -0.108633 -0.103620 0.076545 0.005281 0.068524 34O 2dxz -0.066282 0.041490 -0.000333 -0.004892 0.009833 0.007712 34O 2dyz 0.021904 -0.002741 0.016348 -0.008095 -0.001431 -0.013581 34O 2dx2y2 -0.031548 0.167571 0.094311 -0.075738 0.007813 -0.052670 34O 2dxy -0.046000 -0.139047 -0.110046 0.097639 0.015845 0.092359 34O 1f0 0.148606 -0.084002 0.131240 -0.107123 -0.056065 -0.191098 34O 1f+1 -0.102917 -0.271233 -0.037256 0.044009 -0.006331 -0.049753 34O 1f-1 0.101474 0.078713 0.028223 -0.031792 -0.013226 -0.010601 34O 1f+2 -0.155517 0.095633 -0.177751 0.124740 0.064893 0.235748 34O 1f-2 0.136710 -0.053451 0.023383 -0.017028 -0.016088 -0.037092 34O 1f+3 0.182196 -0.176521 -0.034844 0.056014 -0.019666 0.004486 34O 1f-3 0.073824 0.091661 0.271868 -0.234175 -0.071391 -0.317097 35O 1s 0.001901 0.004531 -0.002458 -0.004307 0.002369 -0.001173 35O 2s 0.008130 0.018155 -0.011183 -0.017613 0.009889 -0.003938 35O 3s -0.133726 -0.271107 0.189742 0.268155 -0.152905 0.045288 35O 4s 0.399819 0.717070 -0.559222 -0.710600 0.404655 -0.070939 35O 5s 0.322663 0.609006 -0.361598 -0.529312 0.274559 0.010449 35O 1pz 0.009788 0.000051 0.040856 0.038815 -0.042861 0.005953 35O 1px -0.021524 -0.067731 0.066748 0.088151 -0.060193 0.009994 35O 1py -0.056526 -0.062797 0.017559 0.010642 0.020372 -0.012467 35O 2pz -0.008017 0.068279 -0.204801 -0.219892 0.204675 -0.029282 35O 2px 0.204069 0.449918 -0.434244 -0.531200 0.341717 -0.028674 35O 2py 0.301121 0.357055 -0.154895 -0.152977 -0.022306 0.046421 35O 3pz -0.031172 -0.078749 0.020506 0.119613 -0.041998 -0.086209 35O 3px 0.159116 0.193082 -0.258887 -0.158751 0.109639 -0.060269 35O 3py 0.100442 -0.015768 -0.065837 -0.046892 0.076888 -0.107099 35O 1dz2 -0.053868 -0.005912 0.064706 0.057339 -0.053092 0.010814 35O 1dxz -0.081320 -0.048212 -0.075252 -0.097473 0.126694 -0.025640 35O 1dyz 0.015373 0.003129 -0.079000 -0.097169 0.104836 -0.013124 35O 1dx2y2 -0.073566 -0.020828 -0.139683 -0.162302 0.197386 -0.039243 35O 1dxy 0.101209 0.153175 0.081547 0.077092 -0.164543 0.028813 35O 2dz2 -0.060653 -0.087740 0.052902 0.069140 -0.031768 0.002826 35O 2dxz 0.005909 0.077415 -0.078569 -0.103626 0.075920 -0.018814 35O 2dyz 0.014396 0.042890 -0.020237 -0.037489 0.019544 -0.009789 35O 2dx2y2 -0.012940 0.051930 -0.083840 -0.092778 0.073809 -0.015267 35O 2dxy 0.123331 0.150554 -0.106678 -0.125539 0.056062 -0.006811 35O 1f0 -0.016030 0.008354 0.135275 0.180324 -0.204190 0.042635 35O 1f+1 -0.179200 -0.077942 0.097701 0.137627 -0.099015 0.015257 35O 1f-1 -0.127494 -0.095544 -0.022690 -0.001772 0.059840 -0.012510 35O 1f+2 -0.168979 0.000154 -0.069452 -0.093300 0.105698 -0.028879 35O 1f-2 0.028802 0.043137 -0.114959 -0.157110 0.154568 -0.042460 35O 1f+3 0.213195 0.116917 0.205229 0.251203 -0.344361 0.078941 35O 1f-3 -0.054989 -0.261628 0.053869 0.075923 0.054423 0.008826 666 667 668 669 670 671 6.25522 6.25916 6.32979 6.33411 6.35676 6.36148 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000846 0.001463 -0.000210 -0.000192 -0.000535 0.001237 0Cu 2s 0.001398 0.001786 -0.000387 -0.000114 -0.000998 0.003434 0Cu 3s 0.014042 0.023210 -0.003543 -0.002854 -0.009044 0.022867 0Cu 4s -0.026388 -0.035664 0.006928 0.002876 0.018104 -0.058934 0Cu 5s 0.063567 0.033821 -0.018275 0.015489 -0.044951 0.817384 0Cu 6s 0.147874 0.169400 0.000777 -0.040408 -0.013577 -0.082383 0Cu 1pz 0.001441 0.001098 0.000685 -0.000321 -0.000123 0.000430 0Cu 1px -0.003905 -0.002319 0.000110 0.000672 -0.000044 -0.000162 0Cu 1py 0.002797 0.003698 0.000069 -0.000699 0.000027 -0.000741 0Cu 2pz -0.006418 -0.004855 -0.003696 0.001218 0.000509 -0.001958 0Cu 2px 0.017487 0.010272 -0.000729 -0.002885 0.000196 0.000815 0Cu 2py -0.011977 -0.016347 -0.000172 0.002326 -0.000235 0.003208 0Cu 3pz 0.016775 0.011974 0.007856 -0.003949 -0.001080 0.004477 0Cu 3px -0.046012 -0.025214 0.001185 0.006726 -0.000498 -0.001066 0Cu 3py 0.028480 0.040178 0.001585 -0.006707 0.000916 -0.007054 0Cu 1dz2 -0.005461 -0.009941 -0.000815 0.000986 -0.000025 0.002098 0Cu 1dxz -0.010099 -0.013438 0.004915 0.005193 -0.000111 0.006908 0Cu 1dyz 0.004662 -0.001257 0.003294 0.000579 0.000529 0.000615 0Cu 1dx2y2 0.013801 0.018828 0.003356 -0.008110 -0.000105 -0.005622 0Cu 1dxy -0.011836 -0.006890 0.000022 0.007743 0.000950 -0.000461 0Cu 2dz2 0.013247 0.025822 0.003610 -0.001663 0.000358 -0.002169 0Cu 2dxz 0.026299 0.035531 -0.015881 -0.014717 0.000636 -0.012779 0Cu 2dyz -0.011087 0.005397 -0.009531 -0.001334 -0.001544 -0.001054 0Cu 2dx2y2 -0.037461 -0.051413 -0.010496 0.023021 -0.000258 0.008332 0Cu 2dxy 0.027748 0.014798 0.000553 -0.022908 -0.003284 -0.000661 0Cu 3dz2 -0.017495 -0.048973 -0.019242 -0.002733 -0.004518 -0.019040 0Cu 3dxz -0.049294 -0.069670 0.049538 0.035525 -0.003824 -0.013839 0Cu 3dyz 0.016576 -0.018982 0.023906 -0.002286 0.000340 -0.003226 0Cu 3dx2y2 0.079261 0.106155 0.030450 -0.051249 0.005104 0.029758 0Cu 3dxy -0.020065 0.005090 -0.005653 0.058870 0.010071 0.013595 0Cu 4pz -0.073958 -0.066071 -0.053290 0.023200 0.001691 0.084072 0Cu 4px 0.171521 0.114843 -0.012171 -0.017848 0.001989 -0.211161 0Cu 4py -0.191438 -0.235650 -0.011806 0.007164 -0.012072 -0.009923 0Cu 4dz2 -0.138519 -0.188051 -0.059100 0.049297 -0.001824 0.250089 0Cu 4dxz -0.094352 -0.141601 0.039018 0.041370 -0.018598 0.372024 0Cu 4dyz 0.010678 -0.035294 -0.040541 -0.006664 0.016888 0.039788 0Cu 4dx2y2 -0.003300 0.052499 0.014672 -0.000992 0.031515 -0.490793 0Cu 4dxy -0.222622 -0.178976 -0.019672 0.103592 0.026763 -0.126989 0Cu 1f0 0.001584 -0.001842 -0.024918 0.025276 0.001211 0.015292 0Cu 1f+1 -0.005838 0.004226 0.003093 0.005420 0.000480 -0.014685 0Cu 1f-1 -0.009814 0.003183 0.025619 0.050212 0.004159 -0.000757 0Cu 1f+2 -0.012470 0.003444 -0.045856 -0.002036 0.000331 -0.024039 0Cu 1f-2 -0.007321 0.004272 -0.014213 0.030501 0.002950 -0.008316 0Cu 1f+3 -0.007166 0.001774 0.028850 -0.009624 -0.000031 -0.026110 0Cu 1f-3 -0.004150 0.007397 -0.004621 0.001673 -0.000557 -0.015364 1Cu 1s 0.000765 -0.001471 0.000210 0.000198 0.000489 0.001228 1Cu 2s 0.001294 -0.001811 0.000388 0.000143 0.000942 0.003436 1Cu 3s 0.012736 -0.023358 0.003541 0.002985 0.008319 0.022754 1Cu 4s -0.024317 0.036106 -0.006952 -0.003344 -0.017112 -0.058881 1Cu 5s 0.060320 -0.038574 0.021429 -0.006925 0.061751 0.812356 1Cu 6s 0.141786 -0.173435 -0.002238 0.038542 0.010493 -0.078948 1Cu 1pz -0.001364 0.001106 -0.000033 -0.000635 -0.000150 -0.000382 1Cu 1px 0.003875 -0.002474 -0.000171 0.000733 -0.000018 0.000270 1Cu 1py -0.002716 0.003734 0.000262 -0.001422 -0.000043 0.000784 1Cu 2pz 0.006082 -0.004909 -0.000780 0.002490 0.000625 0.001794 1Cu 2px -0.017359 0.010958 0.000413 -0.003140 0.000071 -0.001351 1Cu 2py 0.011573 -0.016516 -0.000953 0.005261 0.000063 -0.003392 1Cu 3pz -0.015989 0.012249 0.001986 -0.006422 -0.001343 -0.004299 1Cu 3px 0.045710 -0.026957 -0.001131 0.007288 -0.000163 0.002847 1Cu 3py -0.027228 0.040675 0.003098 -0.012613 0.000181 0.007530 1Cu 1dz2 -0.005373 0.010436 0.000311 -0.001337 0.000093 0.002350 1Cu 1dxz -0.009551 0.013681 -0.004020 -0.004781 0.000360 0.007469 1Cu 1dyz 0.004567 0.001144 -0.003200 -0.000860 -0.000434 0.000728 1Cu 1dx2y2 0.013095 -0.019470 -0.003016 0.007845 -0.000143 -0.006127 1Cu 1dxy -0.011723 0.007424 -0.000059 -0.006890 -0.000723 -0.000497 1Cu 2dz2 0.012977 -0.026998 -0.002315 0.002558 -0.000457 -0.002887 1Cu 2dxz 0.024855 -0.036168 0.013596 0.013731 -0.001063 -0.014263 1Cu 2dyz -0.010874 -0.005049 0.009269 0.002001 0.001263 -0.001436 1Cu 2dx2y2 -0.035405 0.052998 0.009584 -0.022331 0.000569 0.009711 1Cu 2dxy 0.027488 -0.015998 -0.000428 0.020658 0.002533 -0.000602 1Cu 3dz2 -0.016440 0.050622 0.017188 0.001239 0.003943 -0.017517 1Cu 3dxz -0.046934 0.071368 -0.046118 -0.034632 0.003043 -0.010809 1Cu 3dyz 0.016791 0.018108 -0.023686 0.001250 0.000107 -0.002253 1Cu 3dx2y2 0.074824 -0.109195 -0.029090 0.050402 -0.003461 0.026801 1Cu 3dxy -0.020520 -0.004246 0.005380 -0.055340 -0.007933 0.013509 1Cu 4pz 0.069879 -0.067232 -0.043369 0.024780 -0.000524 -0.083869 1Cu 4px -0.169996 0.120631 -0.007089 -0.017517 0.007045 0.202350 1Cu 4py 0.182778 -0.241630 -0.012484 0.017762 -0.008824 0.008264 1Cu 4dz2 -0.134496 0.195202 0.059858 -0.047606 0.009542 0.255303 1Cu 4dxz -0.085883 0.141158 -0.034639 -0.036677 0.029099 0.381364 1Cu 4dyz 0.003016 0.041853 0.039043 0.006110 -0.013790 0.043262 1Cu 4dx2y2 -0.006312 -0.050986 -0.017091 -0.004384 -0.044744 -0.499813 1Cu 4dxy -0.219807 0.189364 0.021274 -0.104208 -0.029254 -0.128493 1Cu 1f0 -0.001640 -0.001841 -0.025413 0.026537 0.001074 -0.016207 1Cu 1f+1 0.006243 0.004083 0.004037 0.006085 0.000946 0.015104 1Cu 1f-1 0.010450 0.002909 0.027010 0.051966 0.004294 -0.000069 1Cu 1f+2 0.012879 0.003009 -0.047951 -0.001726 0.001091 0.025439 1Cu 1f-2 0.007950 0.004056 -0.014939 0.032092 0.003374 0.008574 1Cu 1f+3 0.007526 0.001475 0.030373 -0.010334 0.000682 0.026915 1Cu 1f-3 0.004725 0.007369 -0.004992 0.002864 0.000110 0.016170 2C 1s 0.000868 0.000744 0.001337 0.000435 0.000082 0.001859 2C 2s 0.001211 0.001785 0.005421 0.004773 0.000483 0.005371 2C 3s 0.013402 -0.023589 -0.133002 -0.129081 -0.007838 -0.052208 2C 4s -0.101994 0.108848 0.669139 0.640559 0.030420 0.203217 2C 5s 0.122890 0.095177 -0.581349 -0.506401 -0.045219 -0.385455 2C 1pz 0.000212 -0.009392 -0.025659 -0.037011 -0.002750 -0.025302 2C 1px -0.002090 0.000270 -0.001676 -0.009075 -0.003452 -0.003467 2C 1py -0.005560 -0.007598 -0.032087 -0.016722 -0.000663 -0.017837 2C 2pz -0.069748 0.068482 0.308606 0.336459 0.020829 0.089377 2C 2px 0.027041 -0.010220 0.026047 0.074811 0.006845 -0.007752 2C 2py 0.027670 0.070314 0.363347 0.174609 -0.014782 0.080177 2C 3pz 0.028925 0.034897 -0.048155 -0.078270 -0.009122 -0.048647 2C 3px 0.009014 0.007080 0.000952 -0.016759 -0.001840 -0.004776 2C 3py -0.018444 0.006715 -0.095576 -0.032658 -0.001209 -0.060166 2C 1dz2 -0.002304 0.001259 0.004320 -0.012717 -0.001687 -0.014933 2C 1dxz 0.003278 -0.002266 0.003850 -0.009460 -0.005808 -0.010093 2C 1dyz -0.004538 -0.004041 -0.006638 -0.000176 0.000291 -0.016556 2C 1dx2y2 0.002508 0.004264 0.005867 0.005640 -0.000130 0.009831 2C 1dxy -0.001263 0.000360 -0.000155 0.003305 -0.000895 -0.001205 2C 2dz2 -0.018168 0.038495 0.100098 0.107329 -0.006309 0.057423 2C 2dxz 0.026585 0.018992 0.081235 0.066286 0.015473 0.040241 2C 2dyz -0.014673 0.006832 0.104445 0.078629 0.010296 0.002810 2C 2dx2y2 -0.003726 -0.017886 -0.084988 -0.024866 0.015828 -0.022815 2C 2dxy -0.004445 -0.016016 -0.008479 0.023713 -0.003495 -0.008486 2C 1f0 -0.007590 0.006037 -0.000507 -0.001813 -0.014109 -0.004821 2C 1f+1 0.000252 -0.011813 -0.012028 -0.010532 0.010622 -0.023426 2C 1f-1 -0.004859 0.003621 0.029495 0.031925 0.015288 0.011540 2C 1f+2 0.007805 0.006207 0.002815 0.001019 0.007532 0.012358 2C 1f-2 -0.001684 -0.003869 0.012189 0.021412 -0.016177 0.006304 2C 1f+3 0.006048 0.006131 0.010678 -0.002071 -0.024251 0.003809 2C 1f-3 -0.009966 -0.012502 -0.019642 -0.005624 -0.004377 -0.018396 3C 1s 0.000238 -0.000511 0.000606 -0.001242 -0.000192 0.002037 3C 2s 0.000456 -0.001956 0.005040 -0.005004 -0.000573 0.005650 3C 3s 0.021956 0.044182 -0.128242 0.122929 0.013055 -0.052529 3C 4s -0.139396 -0.205510 0.632527 -0.616472 -0.062068 0.199928 3C 5s -0.118868 -0.045905 -0.485622 0.562773 0.033675 -0.365270 3C 1pz 0.001865 0.008405 -0.014871 0.027652 0.004578 -0.018126 3C 1px 0.003048 0.003082 -0.013559 0.015545 -0.000296 -0.012576 3C 1py 0.002609 -0.010598 0.037739 -0.021779 -0.002288 0.023934 3C 2pz -0.071955 -0.071662 0.156806 -0.314060 -0.029944 0.094989 3C 2px -0.089515 -0.045073 0.130488 -0.173171 -0.019186 0.075645 3C 2py 0.058389 0.068360 -0.332853 0.271823 0.032615 -0.073168 3C 3pz -0.010600 0.006020 -0.029037 0.084048 0.008409 -0.061594 3C 3px -0.019299 0.012582 -0.026366 0.035777 0.000304 -0.035118 3C 3py 0.056260 0.050254 0.072574 -0.047338 0.000554 0.034255 3C 1dz2 0.002660 0.001843 0.001984 0.006379 0.001422 0.000770 3C 1dxz -0.004946 -0.001558 -0.006331 0.004124 -0.000365 -0.008856 3C 1dyz 0.002158 -0.002399 -0.001466 -0.005768 -0.001060 0.014355 3C 1dx2y2 0.006583 -0.008731 0.014156 0.006211 -0.001531 0.015477 3C 1dxy 0.007472 0.000684 0.005436 -0.002584 0.003169 0.011176 3C 2dz2 -0.003070 0.002519 -0.040918 -0.007073 0.002744 -0.001116 3C 2dxz -0.024517 -0.010801 0.025692 -0.072353 -0.019943 0.016890 3C 2dyz 0.018504 0.001707 -0.061742 0.073841 0.017766 0.003516 3C 2dx2y2 0.013960 0.040500 -0.118326 0.123976 0.010184 -0.076560 3C 2dxy 0.039474 0.011938 -0.065530 0.073078 -0.011201 -0.025361 3C 1f0 0.004719 0.010935 -0.024467 0.025363 0.019306 -0.019809 3C 1f+1 0.000120 0.002061 -0.007347 0.020326 -0.013126 -0.018283 3C 1f-1 -0.002319 -0.003951 0.004448 0.002375 -0.012973 0.001629 3C 1f+2 -0.004319 0.005367 -0.027715 0.019055 -0.012221 -0.007322 3C 1f-2 0.009087 0.000244 -0.001672 0.000292 0.016550 0.008726 3C 1f+3 -0.008593 0.001393 0.004950 -0.004122 0.016170 -0.012013 3C 1f-3 0.001293 -0.014140 0.012549 -0.005979 0.000700 0.020132 4C 1s -0.005659 -0.011746 -0.044337 -0.051815 -0.004916 -0.047655 4C 2s -0.008566 -0.017835 -0.067773 -0.079247 -0.007309 -0.071536 4C 3s 0.008703 0.071838 0.251312 0.280288 0.019145 0.064682 4C 4s 0.191080 0.156051 0.962299 1.237000 0.144693 1.936273 4C 5s -0.013844 -0.070002 0.130951 0.028679 0.001877 -0.153142 4C 1pz 0.025641 0.027227 0.089014 0.116982 0.012854 0.108627 4C 1px -0.025779 -0.004813 0.011744 0.021362 0.000461 0.024726 4C 1py 0.010356 0.015558 0.062424 0.075265 0.007878 0.072372 4C 2pz 0.061410 0.240892 0.935708 0.879153 0.091114 0.816830 4C 2px -0.055940 -0.033093 0.206888 0.185005 -0.090251 0.146553 4C 2py -0.052154 0.084665 0.544214 0.692902 0.039440 0.577898 4C 3pz 0.113763 0.124091 -0.254286 -0.279152 -0.025861 -0.278299 4C 3px -0.057052 0.067522 -0.026247 -0.042697 0.019557 -0.007433 4C 3py 0.092741 0.080705 -0.107245 -0.214619 -0.019913 -0.166583 4C 1dz2 0.009942 -0.010439 -0.083287 -0.152643 -0.023400 -0.122824 4C 1dxz -0.039005 -0.052561 -0.180342 -0.228080 -0.017313 -0.211717 4C 1dyz 0.003720 0.008832 0.018034 0.049505 0.018973 0.047633 4C 1dx2y2 0.054129 0.069896 0.302751 0.329895 0.045837 0.325200 4C 1dxy -0.015051 0.035022 0.142989 0.162963 -0.015509 0.170228 4C 2dz2 -0.036673 0.010599 -0.224985 -0.134666 0.021527 -0.063029 4C 2dxz 0.051942 -0.049004 -0.197076 -0.145320 -0.039566 -0.189827 4C 2dyz 0.056814 -0.006326 -0.075115 -0.109744 -0.006228 0.055154 4C 2dx2y2 0.017327 0.066178 0.224398 0.297687 0.020571 0.275504 4C 2dxy 0.036766 -0.027497 0.089603 0.117408 -0.003680 0.134505 4C 1f0 -0.029315 -0.033163 -0.088310 -0.070166 -0.057836 -0.096061 4C 1f+1 -0.028659 -0.055417 -0.194132 -0.159912 0.037145 -0.211020 4C 1f-1 0.003830 -0.008467 -0.027407 -0.040410 0.029007 -0.054461 4C 1f+2 0.034765 0.054239 0.137625 0.150331 0.046515 0.176566 4C 1f-2 0.000784 0.020263 0.027678 -0.035381 -0.043055 -0.007868 4C 1f+3 -0.033735 -0.001719 -0.014564 0.056365 -0.042704 0.037427 4C 1f-3 0.000082 -0.016464 -0.097064 -0.200807 -0.039820 -0.178319 5C 1s -0.007952 0.014346 -0.052597 0.041126 0.003566 -0.048499 5C 2s -0.011644 0.021605 -0.080228 0.063028 0.005265 -0.072941 5C 3s -0.002015 -0.082531 0.280300 -0.242986 -0.026091 0.072766 5C 4s 0.351330 -0.226646 1.246498 -0.862249 -0.041568 1.939533 5C 5s -0.201615 0.046594 0.021746 -0.112232 -0.002755 -0.152865 5C 1pz 0.002475 -0.012167 0.068354 -0.055759 -0.003873 0.068457 5C 1px 0.038285 -0.025914 0.042998 -0.027262 -0.003580 0.038351 5C 1py -0.022916 0.026622 -0.116439 0.082684 0.006457 -0.110640 5C 2pz 0.041750 -0.107818 0.634316 -0.453435 -0.020921 0.515790 5C 2px 0.043283 -0.346694 0.317364 -0.197861 -0.052799 0.276788 5C 2py 0.036558 0.177110 -0.908331 0.888089 0.074166 -0.844861 5C 3pz -0.188652 -0.088010 -0.178462 0.099243 -0.016816 -0.126322 5C 3px -0.008176 -0.120710 -0.119872 0.119114 0.037523 -0.097902 5C 3py 0.224184 0.122140 0.249214 -0.253008 -0.004769 0.245312 5C 1dz2 -0.023468 0.057135 -0.180470 0.174698 0.033017 -0.200744 5C 1dxz -0.027312 0.036281 -0.215622 0.191916 -0.009931 -0.214042 5C 1dyz -0.019684 0.032496 -0.139211 0.085536 0.005336 -0.133620 5C 1dx2y2 0.073179 -0.093292 0.328759 -0.225470 -0.019787 0.298606 5C 1dxy -0.016886 -0.010254 0.110340 -0.086482 -0.024479 0.106337 5C 2dz2 -0.005554 0.030693 -0.157557 0.040450 -0.006055 -0.175207 5C 2dxz -0.062551 0.019156 -0.215229 0.154462 0.012112 -0.161967 5C 2dyz -0.072207 -0.018296 0.024625 0.005719 -0.006044 -0.133571 5C 2dx2y2 -0.063020 -0.110936 0.243092 -0.282741 -0.031900 0.238612 5C 2dxy 0.035206 0.055483 0.145517 -0.162494 0.000834 0.076733 5C 1f0 -0.007782 0.018286 -0.084290 0.032017 0.047472 -0.070999 5C 1f+1 -0.052747 0.069677 -0.161979 0.046553 -0.044900 -0.127038 5C 1f-1 -0.011751 0.005807 0.000761 -0.012821 -0.033053 0.011905 5C 1f+2 0.025621 -0.011701 0.050595 0.024235 -0.013635 0.026234 5C 1f-2 0.033367 -0.029520 0.146474 -0.115485 0.022373 0.160049 5C 1f+3 -0.015199 0.067566 -0.153371 0.116070 0.074975 -0.187166 5C 1f-3 0.023915 -0.032558 0.150041 -0.182742 0.004450 0.201164 6C 1s -0.008043 -0.013760 0.052604 -0.041681 -0.005398 -0.048392 6C 2s -0.011740 -0.020725 0.080224 -0.063857 -0.008027 -0.072771 6C 3s -0.003311 0.081023 -0.279765 0.243220 0.027659 0.070959 6C 4s 0.359092 0.208169 -1.249354 0.886975 0.124887 1.943069 6C 5s -0.198999 -0.034682 -0.023708 0.111049 0.004961 -0.152231 6C 1pz -0.002101 -0.011349 0.067091 -0.055528 -0.007561 -0.067223 6C 1px -0.039545 -0.025221 0.047040 -0.030466 -0.005872 -0.041879 6C 1py 0.022765 0.024971 -0.115682 0.083233 0.011403 0.109911 6C 2pz -0.043603 -0.103696 0.625154 -0.453648 -0.045035 -0.508911 6C 2px -0.050348 -0.346411 0.346553 -0.219516 -0.063322 -0.294191 6C 2py -0.037222 0.172181 -0.901809 0.897296 0.084127 0.835399 6C 3pz 0.183901 -0.100465 -0.178184 0.099444 -0.001855 0.126870 6C 3px 0.007742 -0.124014 -0.120727 0.121075 0.043340 0.102056 6C 3py -0.219703 0.140506 0.248687 -0.256596 -0.007746 -0.246942 6C 1dz2 -0.024221 -0.055286 0.183778 -0.178566 -0.035473 -0.201366 6C 1dxz -0.026204 -0.033358 0.210511 -0.193288 0.003924 -0.211413 6C 1dyz -0.019972 -0.030675 0.137115 -0.085198 -0.012729 -0.132325 6C 1dx2y2 0.074483 0.089576 -0.331998 0.230654 0.035449 0.300292 6C 1dxy -0.017002 0.009822 -0.107899 0.083814 0.028891 0.103901 6C 2dz2 -0.005798 -0.029630 0.157893 -0.041987 -0.008174 -0.177422 6C 2dxz -0.062729 -0.016810 0.214746 -0.156429 -0.019465 -0.159029 6C 2dyz -0.073254 0.020648 -0.024254 -0.008344 0.001972 -0.133262 6C 2dx2y2 -0.061417 0.111435 -0.242968 0.286185 0.030030 0.238062 6C 2dxy 0.032794 -0.057121 -0.145771 0.166382 -0.000937 0.073965 6C 1f0 0.008817 0.017562 -0.084771 0.029271 0.053899 0.068945 6C 1f+1 0.054669 0.067884 -0.161798 0.049960 -0.029461 0.129609 6C 1f-1 0.012304 0.005762 0.002964 -0.012843 -0.030657 -0.010804 6C 1f+2 -0.026464 -0.010674 0.051073 0.026220 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2dxz 0.028110 -0.008783 0.071878 0.050824 0.008358 0.081280 32O 2dyz 0.004508 -0.008562 0.050983 -0.031679 -0.003829 0.027739 32O 2dx2y2 0.162814 -0.200956 0.016271 0.058912 -0.001811 -0.211926 32O 2dxy -0.040060 0.055891 -0.017587 0.088370 0.014816 -0.000815 32O 1f0 -0.148761 0.141680 0.004031 -0.038012 -0.005116 -0.031091 32O 1f+1 0.082040 -0.076915 0.019765 0.024301 0.001738 0.025629 32O 1f-1 -0.244691 0.242794 -0.008168 -0.061312 -0.003619 0.010117 32O 1f+2 0.126137 -0.124577 -0.037662 0.032533 0.002422 0.003324 32O 1f-2 -0.130280 0.133080 0.039713 -0.010636 -0.000876 0.015329 32O 1f+3 0.095999 -0.100542 0.006223 0.040678 0.003012 -0.014972 32O 1f-3 0.074763 -0.067636 -0.028004 0.030430 0.004177 0.020094 33O 1s -0.000931 0.000838 0.003512 0.004125 0.000392 -0.003631 33O 2s -0.003848 0.004161 0.016140 0.018830 0.001880 -0.017634 33O 3s 0.059154 -0.080834 -0.292209 -0.337749 -0.035054 0.341825 33O 4s -0.138958 0.228282 0.868074 0.994057 0.111161 -1.045865 33O 5s 0.019971 0.267748 0.221620 0.118929 0.061439 -0.470484 33O 1pz 0.017398 -0.005708 -0.050441 -0.067460 0.002781 0.062790 33O 1px -0.009075 0.023267 0.054433 0.057107 0.013608 -0.071789 33O 1py 0.001015 -0.001307 -0.013934 -0.006389 -0.017507 0.008640 33O 2pz -0.075962 0.102806 0.397536 0.474904 0.038819 -0.511499 33O 2px 0.056496 -0.178760 -0.473070 -0.511518 -0.075258 0.627967 33O 2py -0.003248 0.020859 0.073660 0.041367 0.040140 -0.057065 33O 3pz -0.072474 -0.101243 0.047682 0.112773 0.043532 0.005851 33O 3px 0.067689 0.034015 -0.121180 -0.139103 -0.000049 0.072986 33O 3py -0.066282 -0.093724 0.000932 0.031771 -0.091460 0.037625 33O 1dz2 0.003564 0.005156 0.137377 0.018365 0.234967 -0.067290 33O 1dxz 0.013309 -0.067877 -0.064275 -0.200774 0.168253 0.160128 33O 1dyz 0.010738 0.043239 0.047880 0.102730 -0.083957 -0.044851 33O 1dx2y2 -0.023095 -0.028423 0.124736 -0.039709 0.260960 -0.019923 33O 1dxy -0.003636 0.012422 -0.070377 -0.003481 -0.076219 0.059494 33O 2dz2 -0.002704 0.002778 -0.066871 0.041884 -0.114152 0.009272 33O 2dxz 0.039729 -0.036456 -0.212904 -0.172650 -0.134875 0.210467 33O 2dyz -0.009737 -0.005199 0.002629 -0.055880 0.036248 0.010355 33O 2dx2y2 -0.012168 0.058796 0.072774 0.189504 -0.144465 -0.173699 33O 2dxy 0.005512 -0.025547 -0.011258 -0.026396 0.063991 0.003604 33O 1f0 0.029818 -0.046223 -0.121666 -0.020539 -0.023355 0.076275 33O 1f+1 0.041427 -0.032615 -0.164911 -0.228525 -0.058342 0.172456 33O 1f-1 -0.009175 -0.008662 0.003118 -0.020972 -0.005569 0.017808 33O 1f+2 -0.040790 0.057299 0.179175 0.221405 0.013861 -0.211868 33O 1f-2 0.013853 -0.027610 -0.093727 -0.053712 0.027269 0.063115 33O 1f+3 -0.008024 0.022114 0.026372 0.084678 -0.025784 -0.076848 33O 1f-3 -0.007763 -0.033085 -0.072565 -0.076264 0.037935 0.057410 34O 1s -0.001196 -0.001028 0.004141 -0.003278 -0.000467 -0.003997 34O 2s -0.004977 -0.005329 0.019097 -0.014992 -0.002189 -0.018604 34O 3s 0.078883 0.107328 -0.345922 0.268862 0.040001 0.348583 34O 4s -0.194461 -0.326401 1.016770 -0.794477 -0.118073 -1.042513 34O 5s 0.088850 -0.339441 0.189121 -0.115656 -0.050749 -0.467920 34O 1pz 0.004084 -0.009148 -0.000382 0.006216 0.014944 -0.005420 34O 1px 0.022455 0.030394 -0.086404 0.066944 0.012370 0.093466 34O 1py -0.004585 -0.009170 0.026818 -0.018588 0.007912 -0.019632 34O 2pz -0.007157 0.038615 -0.030753 -0.006398 -0.024859 0.049213 34O 2px -0.125301 -0.281008 0.710073 -0.546035 -0.088614 -0.783435 34O 2py 0.020281 0.073123 -0.161316 0.110411 0.000569 0.144519 34O 3pz -0.027187 0.033329 -0.021806 0.000617 0.085716 0.025489 34O 3px -0.049706 -0.030833 0.147295 -0.119324 0.012788 -0.072332 34O 3py 0.128736 -0.123788 -0.034817 0.005652 0.029815 -0.030888 34O 1dz2 0.008405 0.073384 0.007599 0.124268 0.336862 0.066350 34O 1dxz 0.008469 -0.014486 0.026712 -0.037022 0.015002 -0.037633 34O 1dyz 0.000440 0.016782 -0.074227 0.007629 -0.130193 0.005702 34O 1dx2y2 -0.032912 -0.013214 0.152363 -0.057973 0.172128 -0.107282 34O 1dxy 0.003137 0.032813 -0.163525 0.084314 -0.041663 0.125451 34O 2dz2 0.034537 0.021672 -0.179198 0.053013 -0.180794 0.134435 34O 2dxz 0.005865 0.024130 -0.055536 0.011871 0.019860 0.053049 34O 2dyz -0.006616 -0.013205 0.067845 -0.009911 0.069168 -0.019868 34O 2dx2y2 -0.038633 -0.084614 0.187129 -0.194917 -0.121042 -0.228564 34O 2dxy 0.020936 0.034463 -0.031010 0.021876 0.059913 0.035938 34O 1f0 -0.005410 -0.017566 0.013705 0.036858 -0.027892 -0.015370 34O 1f+1 0.063112 0.059038 -0.211402 0.108806 -0.022845 0.165398 34O 1f-1 -0.020132 -0.018006 0.059896 -0.023326 -0.003442 -0.042457 34O 1f+2 -0.001410 0.016098 0.021091 -0.061195 0.031973 -0.020002 34O 1f-2 -0.003205 -0.034901 0.067377 -0.002105 -0.009453 -0.035617 34O 1f+3 0.035907 0.059415 -0.161695 0.193232 0.021375 0.191814 34O 1f-3 -0.038367 -0.062870 0.207967 -0.154883 -0.069454 -0.169864 35O 1s 0.000266 0.000022 0.003765 0.004574 0.000023 -0.004211 35O 2s 0.000543 0.001093 0.017018 0.020561 0.000302 -0.019481 35O 3s 0.005766 -0.037299 -0.304223 -0.363999 -0.007651 0.361247 35O 4s -0.061463 0.120067 0.906059 1.070336 0.015976 -1.070175 35O 5s -0.012639 0.015654 0.214763 0.223219 -0.038725 -0.489867 35O 1pz -0.000710 -0.003922 -0.013135 -0.015446 -0.009778 0.009958 35O 1px 0.000186 -0.013600 -0.064835 -0.078315 -0.006281 0.088594 35O 1py 0.006323 -0.009067 -0.035207 -0.041339 0.013892 0.040805 35O 2pz 0.003210 0.017881 0.071726 0.085118 0.014719 -0.066929 35O 2px -0.050139 0.119369 0.561362 0.666867 0.017925 -0.736620 35O 2py -0.047999 0.069402 0.277165 0.307762 -0.023298 -0.328197 35O 3pz 0.130101 -0.095651 -0.013864 0.046846 -0.025830 -0.016387 35O 3px 0.110814 -0.079527 0.153457 0.197051 -0.035007 -0.142694 35O 3py 0.028043 0.027656 0.086682 0.041848 0.078530 -0.038236 35O 1dz2 -0.019095 0.016841 0.055027 -0.122862 -0.315074 0.063028 35O 1dxz -0.027251 0.003674 0.080534 0.089456 -0.060977 -0.084803 35O 1dyz 0.029987 0.009452 0.002084 0.121784 0.194903 -0.043045 35O 1dx2y2 0.013440 0.017650 0.073413 0.048728 -0.121069 -0.060296 35O 1dxy -0.044266 0.053495 0.178293 0.093263 -0.121975 -0.124089 35O 2dz2 0.023957 -0.047013 -0.190180 -0.098467 0.176318 0.147701 35O 2dxz 0.028794 -0.008405 -0.004681 0.026763 0.019207 -0.008150 35O 2dyz -0.009014 -0.012228 0.015087 -0.051878 -0.119972 0.010205 35O 2dx2y2 0.001707 0.018976 0.101206 0.182733 0.055175 -0.175735 35O 2dxy -0.004368 0.020971 0.105454 0.164012 0.101038 -0.159825 35O 1f0 -0.018841 0.001599 -0.078327 -0.103968 0.023795 0.076873 35O 1f+1 0.020236 -0.049800 -0.172943 -0.131931 0.020698 0.156205 35O 1f-1 0.024674 -0.031967 -0.107864 -0.083123 -0.011633 0.098749 35O 1f+2 0.026160 -0.007138 0.060292 0.143697 0.003119 -0.089838 35O 1f-2 0.015972 -0.005362 0.064284 0.061750 -0.024592 -0.053567 35O 1f+3 -0.053566 0.018029 0.021359 -0.056895 0.044093 0.050929 35O 1f-3 0.004872 -0.041931 -0.178564 -0.249652 -0.055217 0.224172 672 673 674 675 676 677 6.38690 6.40964 6.41302 6.42853 6.43516 6.43645 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000258 -0.000269 -0.000183 -0.000482 0.000765 0.000249 0Cu 2s -0.000469 -0.000585 -0.000315 -0.000774 0.001307 0.000463 0Cu 3s -0.004345 -0.004696 -0.003053 -0.007963 0.012745 0.004205 0Cu 4s 0.008401 0.010260 0.006196 0.013710 -0.023554 -0.009009 0Cu 5s -0.026208 -0.074701 -0.072509 -0.038560 0.017399 0.156578 0Cu 6s -0.005668 0.011733 0.050456 -0.067195 0.049348 -0.044081 0Cu 1pz 0.000784 0.010660 -0.004728 0.002400 0.002313 0.008145 0Cu 1px 0.000241 0.004297 0.001440 0.002090 -0.000179 0.004360 0Cu 1py 0.000827 -0.003727 -0.012715 -0.003156 0.003128 -0.004985 0Cu 2pz -0.003423 -0.046777 0.020612 -0.010027 -0.009538 -0.035315 0Cu 2px -0.001087 -0.018888 -0.006396 -0.009013 0.000987 -0.019151 0Cu 2py -0.003697 0.016270 0.055796 0.013271 -0.013247 0.021720 0Cu 3pz 0.006420 0.109767 -0.047233 0.020135 0.017892 0.083253 0Cu 3px 0.002417 0.044475 0.015641 0.020972 -0.004634 0.047987 0Cu 3py 0.009285 -0.037273 -0.131693 -0.027917 0.028152 -0.052007 0Cu 1dz2 0.004773 -0.019558 0.006141 0.032626 -0.004481 0.009956 0Cu 1dxz 0.007799 0.025080 -0.008232 0.004184 -0.022879 -0.012910 0Cu 1dyz 0.025531 -0.001042 0.011474 -0.012606 0.013980 0.009130 0Cu 1dx2y2 0.005304 0.011426 0.007420 0.004829 -0.010904 -0.008550 0Cu 1dxy 0.013612 -0.009684 -0.025340 0.012767 -0.007909 0.009122 0Cu 2dz2 -0.016936 0.049193 -0.014985 -0.090020 0.015157 -0.025977 0Cu 2dxz -0.018602 -0.061577 0.020123 -0.014036 0.061258 0.031539 0Cu 2dyz -0.075193 0.006413 -0.029949 0.034200 -0.036583 -0.025642 0Cu 2dx2y2 -0.014469 -0.026878 -0.017582 -0.014076 0.030119 0.020553 0Cu 2dxy -0.038232 0.025306 0.061236 -0.033074 0.020533 -0.022392 0Cu 3dz2 0.041592 -0.062526 0.014448 0.169793 -0.048961 0.035350 0Cu 3dxz 0.021170 0.072472 -0.021510 0.042704 -0.099843 -0.034082 0Cu 3dyz 0.138336 -0.022687 0.040949 -0.053060 0.048590 0.045462 0Cu 3dx2y2 0.022001 0.025814 0.016975 0.027250 -0.055622 -0.022071 0Cu 3dxy 0.064107 -0.034793 -0.068925 0.048349 -0.033145 0.023309 0Cu 4pz 0.081409 -0.009709 0.010142 -0.069066 -0.090583 -0.306190 0Cu 4px 0.020184 0.006657 -0.004780 -0.079637 0.027693 -0.230924 0Cu 4py -0.000702 -0.003801 0.069038 0.118231 -0.090346 0.197327 0Cu 4dz2 0.099549 -0.119952 0.033065 0.024691 0.115596 0.101719 0Cu 4dxz 0.020485 0.070282 -0.036403 -0.041484 -0.153717 -0.072735 0Cu 4dyz 0.360821 -0.133472 0.086749 -0.122333 0.077045 -0.054770 0Cu 4dx2y2 0.060552 0.057896 0.085288 -0.181899 0.053095 -0.220376 0Cu 4dxy 0.152997 -0.052754 0.006002 0.051016 -0.048474 0.026273 0Cu 1f0 -0.011498 -0.039521 -0.020421 0.021518 0.009269 -0.000122 0Cu 1f+1 0.000850 -0.027559 0.003769 0.006056 0.022733 0.006661 0Cu 1f-1 0.003904 0.021981 -0.043478 -0.001322 -0.008483 -0.003701 0Cu 1f+2 -0.008580 -0.023743 -0.013335 0.004238 -0.003305 -0.000452 0Cu 1f-2 0.017643 -0.001536 -0.015837 0.004230 -0.007547 0.000240 0Cu 1f+3 0.004580 0.013225 -0.009545 0.014343 -0.011922 -0.001388 0Cu 1f-3 -0.012379 0.001871 0.025264 0.000158 0.002854 0.005808 1Cu 1s -0.000277 -0.000228 -0.000233 0.000374 -0.000832 -0.000159 1Cu 2s -0.000502 -0.000507 -0.000416 0.000570 -0.001451 -0.000242 1Cu 3s -0.004659 -0.004000 -0.003907 0.006128 -0.013908 -0.002601 1Cu 4s 0.009032 0.008842 0.007883 -0.010023 0.026516 0.003747 1Cu 5s -0.028773 -0.070005 -0.079279 0.018153 -0.108485 0.122623 1Cu 6s -0.006859 0.008459 0.040735 0.072595 -0.017096 -0.066530 1Cu 1pz -0.000699 -0.010587 0.004509 0.002299 0.005145 -0.005822 1Cu 1px -0.000304 -0.004299 -0.001439 0.001699 0.001961 -0.003788 1Cu 1py -0.000767 0.003619 0.012444 -0.001764 -0.000328 0.005753 1Cu 2pz 0.003086 0.046504 -0.019721 -0.009558 -0.021815 0.025512 1Cu 2px 0.001380 0.018937 0.006387 -0.007272 -0.008437 0.016740 1Cu 2py 0.003445 -0.015859 -0.054647 0.007142 0.001760 -0.024833 1Cu 3pz -0.005727 -0.108821 0.045410 0.019189 0.047733 -0.062267 1Cu 3px -0.003249 -0.044679 -0.015608 0.016793 0.019551 -0.042911 1Cu 3py -0.008663 0.036615 0.128406 -0.013506 -0.007018 0.057266 1Cu 1dz2 0.005124 -0.017288 0.007234 -0.033116 -0.003897 0.008135 1Cu 1dxz 0.007378 0.023286 -0.007590 -0.002052 0.028682 0.001754 1Cu 1dyz 0.026776 -0.000847 0.010136 0.012890 -0.017586 0.000394 1Cu 1dx2y2 0.005272 0.010793 0.007746 -0.002609 0.014517 -0.002355 1Cu 1dxy 0.014277 -0.008996 -0.023445 -0.015126 0.002644 0.011993 1Cu 2dz2 -0.017457 0.043166 -0.018260 0.090635 0.006957 -0.022863 1Cu 2dxz -0.017581 -0.057215 0.018323 0.008656 -0.074267 -0.007003 1Cu 2dyz -0.077488 0.005545 -0.026351 -0.034459 0.046811 -0.002431 1Cu 2dx2y2 -0.014232 -0.025394 -0.018619 0.008582 -0.037989 0.004010 1Cu 2dxy -0.039587 0.023483 0.056560 0.038705 -0.007271 -0.029742 1Cu 3dz2 0.041681 -0.054803 0.023150 -0.167485 0.014348 0.044187 1Cu 3dxz 0.020260 0.070153 -0.019223 -0.035458 0.107877 0.024814 1Cu 3dyz 0.141444 -0.020382 0.037159 0.052025 -0.070654 0.013671 1Cu 3dx2y2 0.021628 0.025143 0.020229 -0.020528 0.059250 0.005601 1Cu 3dxy 0.066354 -0.033266 -0.065378 -0.054061 0.016235 0.035736 1Cu 4pz -0.080169 0.024757 -0.012450 -0.088449 -0.245188 0.200702 1Cu 4px -0.015641 0.001938 0.006001 -0.084713 -0.106741 0.204619 1Cu 4py -0.000997 -0.002635 -0.074298 0.111536 0.024838 -0.213827 1Cu 4dz2 0.101571 -0.106277 0.025563 -0.036217 -0.162473 0.017519 1Cu 4dxz 0.017564 0.055634 -0.030367 0.050432 0.168664 0.026844 1Cu 4dyz 0.359571 -0.132392 0.075838 0.109535 -0.036865 -0.092512 1Cu 4dx2y2 0.064126 0.043576 0.062128 0.197238 0.081791 -0.220006 1Cu 4dxy 0.157039 -0.046896 0.010142 -0.051856 0.030421 0.045416 1Cu 1f0 0.011469 0.036983 0.021137 0.027266 0.010324 0.006551 1Cu 1f+1 -0.001902 0.023053 -0.002537 0.008023 0.025469 0.006526 1Cu 1f-1 -0.004576 -0.022376 0.044267 0.000588 -0.014832 -0.003804 1Cu 1f+2 0.008677 0.026404 0.011257 0.008143 -0.001033 -0.000600 1Cu 1f-2 -0.018063 0.003162 0.017583 0.005988 -0.007818 -0.003671 1Cu 1f+3 -0.004934 -0.015332 0.005764 0.012774 -0.012834 -0.006000 1Cu 1f-3 0.012110 -0.001847 -0.021637 -0.001967 0.006841 -0.002359 2C 1s -0.001889 0.000269 -0.000308 -0.000598 0.000652 0.000162 2C 2s -0.005292 0.000730 -0.000704 -0.000625 0.000349 0.000390 2C 3s -0.010136 -0.000018 -0.001618 0.005996 0.059872 -0.014599 2C 4s 0.102895 -0.006221 0.028588 -0.032319 -0.338653 0.070588 2C 5s 0.271233 0.022933 0.021623 0.041343 0.298298 0.035302 2C 1pz 0.016778 -0.001210 -0.000125 -0.003544 0.003651 -0.001623 2C 1px 0.002143 -0.000764 0.005762 -0.003943 -0.001073 -0.001527 2C 1py 0.015250 -0.003034 0.002508 0.010481 0.006592 -0.003713 2C 2pz 0.098952 -0.024174 0.029030 -0.043229 -0.185845 0.022773 2C 2px 0.027904 0.007064 -0.005248 0.060773 -0.058668 0.028964 2C 2py -0.005180 0.020551 0.014867 -0.103156 -0.154600 0.056177 2C 3pz 0.051104 0.027397 -0.016197 0.008598 0.047632 0.021666 2C 3px -0.006298 -0.055017 0.030421 -0.028004 0.034458 0.018099 2C 3py 0.021566 -0.000971 0.003594 0.004768 0.021423 -0.000374 2C 1dz2 0.020040 -0.004481 0.007288 -0.013740 -0.013762 -0.001156 2C 1dxz 0.012396 0.006643 -0.003283 -0.006670 -0.007694 0.004339 2C 1dyz 0.026322 -0.003472 0.002951 0.002318 -0.007676 -0.000804 2C 1dx2y2 -0.015154 0.003947 -0.002282 -0.004458 0.003877 -0.000389 2C 1dxy 0.001253 0.002491 -0.003700 0.005285 -0.002732 0.003799 2C 2dz2 -0.014793 0.016532 0.019612 0.007557 -0.043365 0.005467 2C 2dxz -0.054549 -0.010060 -0.027325 -0.022100 0.006157 0.020552 2C 2dyz 0.055010 -0.013479 0.006070 -0.025449 -0.095489 0.012668 2C 2dx2y2 0.025210 -0.017277 -0.004350 0.053279 0.020838 -0.006167 2C 2dxy 0.025875 -0.008951 -0.008966 -0.020417 0.015520 0.000324 2C 1f0 0.010175 0.012611 0.022821 0.013887 -0.019053 -0.002243 2C 1f+1 0.019735 -0.011495 -0.017985 -0.015679 0.000224 -0.002043 2C 1f-1 -0.001076 -0.015628 -0.006868 -0.012284 -0.008649 -0.003353 2C 1f+2 -0.022231 -0.007109 -0.010328 -0.008304 0.020430 0.001514 2C 1f-2 -0.000658 0.023129 0.001456 0.022812 -0.010943 0.011518 2C 1f+3 -0.005078 0.025013 0.016337 0.010620 -0.014709 0.011251 2C 1f-3 0.022509 -0.000291 0.010071 0.015239 -0.010222 -0.002925 3C 1s 0.001767 -0.000834 0.000227 0.000720 0.001064 0.000586 3C 2s 0.005046 -0.001812 0.000611 0.000210 0.001113 0.001019 3C 3s 0.009066 -0.007526 0.000404 0.048034 0.010179 0.008781 3C 4s -0.098355 0.071210 -0.004341 -0.267450 -0.047222 -0.063399 3C 5s -0.281716 0.041006 0.023432 0.327415 0.041768 -0.059327 3C 1pz -0.012702 0.005415 -0.002234 0.000059 -0.013848 -0.001749 3C 1px -0.008703 -0.002356 -0.002735 0.001020 -0.000977 -0.007877 3C 1py 0.015148 -0.004695 0.001638 -0.006262 -0.006072 -0.001299 3C 2pz 0.007130 0.026121 -0.003081 -0.024395 0.122666 -0.028342 3C 2px -0.004738 0.012047 0.034302 -0.075094 0.025837 0.095681 3C 2py 0.102824 -0.054940 -0.003312 0.150504 0.026005 0.062031 3C 3pz -0.024013 0.006666 0.019797 0.003673 -0.007810 -0.000502 3C 3px -0.012473 -0.030184 -0.056730 0.041108 -0.013169 -0.028066 3C 3py 0.045767 -0.007847 -0.008501 -0.065166 -0.016667 0.002687 3C 1dz2 0.000362 -0.001699 -0.002035 0.000406 -0.010547 -0.005203 3C 1dxz -0.013263 0.006435 0.001668 -0.006358 -0.003023 0.001156 3C 1dyz 0.020208 -0.004961 0.004673 0.006486 0.008119 0.011039 3C 1dx2y2 0.020738 -0.006024 0.006307 0.001403 -0.013645 0.007394 3C 1dxy 0.017678 -0.009524 -0.007781 0.004354 0.004746 -0.009167 3C 2dz2 0.018400 -0.012887 0.004851 -0.006268 0.057278 0.001958 3C 2dxz 0.005452 0.003735 0.006684 0.018412 0.016319 0.018741 3C 2dyz 0.061578 -0.014074 -0.009376 0.071375 -0.018687 0.033975 3C 2dx2y2 -0.053490 0.013016 -0.008890 0.024135 -0.039936 0.018258 3C 2dxy 0.005509 -0.028411 0.016481 0.019496 0.017916 -0.040449 3C 1f0 -0.008265 0.018124 -0.019318 0.017683 -0.013666 -0.003574 3C 1f+1 -0.022719 -0.010510 0.012205 -0.024899 -0.010079 -0.008083 3C 1f-1 0.000597 -0.007024 0.018108 -0.008120 -0.001264 0.008207 3C 1f+2 -0.003388 -0.006035 0.019591 0.004824 0.011399 0.019384 3C 1f-2 0.018701 0.000514 -0.022267 0.022941 0.003549 -0.006679 3C 1f+3 -0.013246 0.025869 -0.018401 0.005325 -0.026852 0.013077 3C 1f-3 0.017638 0.004600 0.004505 0.011733 -0.012248 0.020940 4C 1s 0.052773 -0.007014 0.005398 -0.000689 0.001377 0.001026 4C 2s 0.079188 -0.010983 0.008044 -0.000615 0.003544 0.001826 4C 3s 0.020423 -0.001625 0.009902 -0.027811 -0.110917 0.008003 4C 4s -2.756870 0.400532 -0.324193 0.167728 0.310201 -0.148875 4C 5s -0.201121 0.131531 -0.051716 0.026399 -0.076505 -0.021214 4C 1pz -0.136162 0.012688 -0.008558 0.005114 0.005108 -0.007252 4C 1px -0.013166 0.024002 -0.022460 0.003501 -0.003299 -0.009666 4C 1py -0.085331 0.016574 -0.014399 -0.000099 -0.000969 -0.006328 4C 2pz -0.749328 0.188076 -0.209206 -0.138519 -0.165713 0.028272 4C 2px -0.261498 -0.215887 0.419362 0.094628 -0.161647 0.058055 4C 2py -0.572713 0.018700 0.039184 0.127098 -0.078094 0.028993 4C 3pz 0.082088 0.036085 0.027224 0.008616 0.225852 0.055508 4C 3px 0.088799 0.169973 -0.161888 0.035081 0.016792 -0.017664 4C 3py 0.097762 0.086652 -0.050537 0.024084 0.144619 0.048803 4C 1dz2 0.145144 0.005353 0.006861 -0.008517 -0.015363 0.019449 4C 1dxz 0.239788 -0.069210 0.043842 -0.044275 0.016666 -0.005579 4C 1dyz -0.039051 -0.018577 -0.017977 -0.011986 0.036152 -0.006613 4C 1dx2y2 -0.376301 0.027753 -0.058092 -0.053828 0.011291 -0.020828 4C 1dxy -0.185304 0.049544 0.038787 0.068466 -0.052608 0.012117 4C 2dz2 0.094935 0.037154 -0.065716 0.031448 0.080973 -0.028177 4C 2dxz 0.130174 -0.122476 0.123952 0.036462 0.038437 0.028600 4C 2dyz -0.131986 0.022949 -0.032470 -0.013161 0.119915 -0.026945 4C 2dx2y2 -0.321712 0.044042 -0.024415 -0.003394 0.013055 -0.042876 4C 2dxy -0.243894 -0.036702 0.068712 0.084191 -0.033323 0.064182 4C 1f0 0.113910 0.046950 0.043620 0.080577 -0.048953 0.034078 4C 1f+1 0.231615 -0.097849 0.001241 -0.025742 0.035563 -0.038753 4C 1f-1 0.087467 -0.028738 -0.046182 -0.051103 0.008402 -0.015556 4C 1f+2 -0.198338 0.014634 -0.069209 -0.042970 0.049352 -0.021745 4C 1f-2 0.010448 0.008690 0.081980 -0.014579 -0.070060 0.012931 4C 1f+3 -0.013051 0.072618 0.037359 0.127807 -0.021122 0.020680 4C 1f-3 0.208116 0.029257 0.002761 -0.056280 -0.058635 0.007481 5C 1s -0.050399 0.014390 -0.006015 0.005982 0.000541 -0.008203 5C 2s -0.075733 0.021258 -0.009076 0.010012 0.001352 -0.012850 5C 3s -0.012566 0.028554 0.009789 -0.082626 -0.024215 -0.005498 5C 4s 2.609193 -0.838800 0.269866 -0.044875 0.007324 0.439645 5C 5s 0.221460 -0.130738 0.039145 -0.118838 0.024648 -0.051040 5C 1pz 0.075141 -0.030199 0.004112 -0.011147 -0.004808 0.021143 5C 1px 0.048653 0.010178 0.022458 0.007312 0.010805 -0.016653 5C 1py -0.125887 0.042485 -0.010533 0.014316 0.012508 -0.029040 5C 2pz 0.480520 0.013980 0.128440 -0.083922 -0.155183 0.060780 5C 2px 0.234088 -0.486803 -0.227661 -0.184994 0.139490 -0.027900 5C 2py -0.745368 0.113382 -0.150372 0.156726 -0.095953 -0.133999 5C 3pz -0.078620 -0.088118 -0.032000 0.161336 0.028442 -0.001975 5C 3px -0.029782 0.156762 0.155747 0.043476 0.070443 -0.114491 5C 3py 0.105528 0.094850 0.010848 -0.238434 -0.057205 0.017714 5C 1dz2 -0.204592 0.088848 -0.045325 0.053535 -0.060765 -0.029849 5C 1dxz -0.235308 0.023048 0.006108 -0.033578 0.040545 -0.057675 5C 1dyz -0.128515 0.023186 -0.024694 0.010850 0.025022 -0.032817 5C 1dx2y2 0.329524 -0.114822 0.025188 -0.048082 -0.015517 0.030427 5C 1dxy 0.112331 -0.029960 0.069482 -0.063534 0.001654 0.049846 5C 2dz2 -0.210690 0.114996 0.007651 0.037786 0.012967 -0.080793 5C 2dxz -0.180775 -0.013565 -0.051966 -0.015829 0.030508 0.040228 5C 2dyz -0.213702 0.024226 -0.054982 -0.068178 -0.032400 0.011165 5C 2dx2y2 0.219962 -0.142488 -0.018412 -0.095505 0.038036 0.108526 5C 2dxy 0.074808 0.117344 0.095464 -0.054601 0.046775 -0.129841 5C 1f0 -0.050368 0.031990 -0.079963 0.061757 0.004295 0.009508 5C 1f+1 -0.144463 0.029350 0.068901 -0.034417 0.106273 -0.008427 5C 1f-1 0.006224 -0.053503 0.024687 -0.036180 0.057689 -0.003527 5C 1f+2 0.045766 -0.037994 0.018788 -0.024545 -0.041029 -0.033642 5C 1f-2 0.186016 0.023299 0.017801 0.049770 -0.028890 0.039512 5C 1f+3 -0.187718 0.120028 -0.098496 0.067121 -0.055622 -0.054603 5C 1f-3 0.211836 -0.070683 -0.018179 0.028939 0.076186 0.025732 6C 1s -0.050328 0.011798 -0.007760 -0.005137 0.005465 -0.007915 6C 2s -0.075597 0.017648 -0.011446 -0.008762 0.008040 -0.012630 6C 3s -0.015225 0.012061 -0.006100 0.085251 0.024047 0.011960 6C 4s 2.615234 -0.661764 0.413616 -0.009962 -0.320443 0.382952 6C 5s 0.218994 -0.116531 0.055430 0.098423 0.009859 -0.052970 6C 1pz -0.073829 0.026742 -0.006952 -0.008827 0.009961 -0.021272 6C 1px -0.052369 -0.012645 -0.025319 0.003822 0.001176 0.019029 6C 1py 0.124962 -0.036775 0.015828 0.012084 -0.009500 0.032844 6C 2pz -0.471609 -0.018293 -0.151577 -0.085106 -0.095306 -0.139749 6C 2px -0.249286 0.474707 0.236663 -0.123896 0.134295 0.092889 6C 2py 0.740883 -0.071549 0.145408 0.143329 -0.162564 0.068462 6C 3pz 0.079325 0.092416 0.037186 0.197196 0.007084 0.019472 6C 3px 0.020438 -0.148550 -0.146514 0.031223 -0.020538 0.135019 6C 3py -0.105796 -0.110464 -0.016203 -0.285760 -0.014258 -0.049376 6C 1dz2 -0.207568 0.073678 -0.046426 -0.049821 0.077461 0.003350 6C 1dxz -0.231516 0.007574 -0.004457 0.038116 -0.003842 -0.071286 6C 1dyz -0.126885 0.017969 -0.032399 -0.010595 0.000076 -0.042606 6C 1dx2y2 0.330523 -0.100275 0.040292 0.040623 -0.015359 0.038998 6C 1dxy 0.110956 -0.026743 0.071695 0.066813 -0.034969 0.045046 6C 2dz2 -0.211195 0.103679 -0.008166 -0.029310 0.043916 -0.078934 6C 2dxz -0.178177 -0.021511 -0.060854 0.015219 -0.048066 0.018777 6C 2dyz -0.216333 -0.000130 -0.074823 0.065078 0.024347 0.026851 6C 2dx2y2 0.219038 -0.127985 -0.026046 0.070635 -0.096133 0.077432 6C 2dxy 0.075713 0.113739 0.091991 0.070504 0.034497 -0.131279 6C 1f0 0.049905 -0.035754 0.084513 0.066580 -0.000087 -0.003654 6C 1f+1 0.141979 -0.030478 -0.047259 -0.043052 0.085365 0.064129 6C 1f-1 -0.007918 0.049774 -0.019475 -0.035051 0.053788 0.033333 6C 1f+2 -0.044521 0.044172 -0.031356 -0.025187 -0.045839 0.005261 6C 1f-2 -0.184409 -0.036568 -0.030306 0.047367 -0.006224 -0.050388 6C 1f+3 0.190626 -0.106082 0.102935 0.065625 -0.093339 0.020957 6C 1f-3 -0.213544 0.044215 0.017947 0.039582 0.079332 0.018276 7C 1s 0.052077 -0.009303 0.008375 0.000488 -0.001635 -0.000183 7C 2s 0.078212 -0.014146 0.012301 0.000213 -0.003850 -0.000861 7C 3s 0.017350 -0.018861 0.021960 0.032816 0.086094 0.067791 7C 4s -2.711779 0.578067 -0.507318 -0.175100 -0.169876 -0.280621 7C 5s -0.192546 0.159302 -0.072943 -0.002577 0.075863 0.024944 7C 1pz 0.133342 -0.019334 0.015506 0.005552 0.000605 0.008060 7C 1px 0.016118 -0.025040 0.023596 0.002234 -0.011841 0.004385 7C 1py 0.084790 -0.020482 0.019071 -0.000413 -0.005474 0.003602 7C 2pz 0.736513 -0.194900 0.260498 -0.144280 -0.126897 -0.114210 7C 2px 0.279849 0.217024 -0.410238 0.072246 -0.045250 -0.120087 7C 2py 0.567872 -0.051445 -0.025778 0.115933 -0.028138 -0.063927 7C 3pz -0.076961 -0.030891 -0.045624 -0.031557 0.245574 0.088748 7C 3px -0.084169 -0.167640 0.158738 0.022084 -0.018721 0.020747 7C 3py -0.093389 -0.082666 0.040786 -0.006405 0.153786 0.045172 7C 1dz2 0.143536 -0.004910 0.012440 0.008662 0.005627 0.022108 7C 1dxz 0.234153 -0.083505 0.054282 0.043983 -0.016628 -0.014445 7C 1dyz -0.036791 -0.014424 -0.019995 0.008450 -0.028624 -0.023459 7C 1dx2y2 -0.369978 0.040197 -0.085560 0.052108 -0.000461 -0.020024 7C 1dxy -0.188023 0.059620 0.031103 -0.060182 0.037190 0.036022 7C 2dz2 0.096515 0.046502 -0.059205 -0.038331 -0.033799 -0.062088 7C 2dxz 0.126796 -0.124390 0.140407 -0.047450 -0.062805 0.001238 7C 2dyz -0.127324 0.038415 -0.050613 0.010283 -0.081914 -0.085420 7C 2dx2y2 -0.315671 0.062599 -0.042821 0.005300 0.007012 -0.040159 7C 2dxy -0.244205 -0.019771 0.056216 -0.085224 -0.018968 0.065169 7C 1f0 -0.110404 -0.046375 -0.058155 0.075164 -0.028376 -0.053327 7C 1f+1 -0.230816 0.104542 -0.021711 -0.017833 0.013758 0.048587 7C 1f-1 -0.087738 0.036807 0.042638 -0.045513 -0.001577 0.015831 7C 1f+2 0.193438 -0.023708 0.086987 -0.038330 0.028035 0.042255 7C 1f-2 -0.007064 0.002640 -0.077251 -0.024062 -0.047529 -0.043364 7C 1f+3 0.012455 -0.087557 -0.049684 0.119527 -0.013087 -0.027958 7C 1f-3 -0.204020 -0.005880 -0.006783 -0.059578 -0.051954 -0.035713 8C 1s 0.001790 -0.000548 0.000294 -0.000780 -0.001266 -0.000087 8C 2s 0.005053 -0.001388 0.000767 -0.000360 -0.001620 0.000302 8C 3s 0.010613 0.000721 0.007448 -0.045215 -0.015229 0.001236 8C 4s -0.106438 0.025177 -0.047920 0.252940 0.086890 -0.023221 8C 5s -0.276091 0.014542 0.000967 -0.355981 0.024364 -0.078485 8C 1pz 0.013128 -0.003336 0.000362 -0.000980 -0.012574 -0.005856 8C 1px 0.008169 0.002998 0.002287 0.001090 -0.004679 0.006490 8C 1py -0.014966 0.005506 -0.002226 -0.005740 -0.005225 -0.002443 8C 2pz -0.009518 -0.030609 0.032563 -0.016623 0.079763 0.089878 8C 2px 0.011283 -0.009392 -0.017140 -0.073302 0.070919 -0.070028 8C 2py -0.106560 0.025597 -0.024036 0.145942 0.060653 -0.037133 8C 3pz 0.023401 0.000533 -0.015019 0.005676 -0.008995 -0.003842 8C 3px 0.014054 0.033377 0.056859 0.051017 -0.028551 0.017074 8C 3py -0.044859 0.001401 0.003254 -0.072737 -0.005609 -0.012519 8C 1dz2 -0.000060 -0.002934 0.000210 -0.000424 0.011190 0.001081 8C 1dxz -0.013260 0.004531 0.000957 0.007014 0.002399 0.002729 8C 1dyz 0.020671 -0.001577 0.005232 -0.006465 -0.013200 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-0.830422 0.370899 -0.006239 -0.019272 0.172329 -0.110925 34O 2py 0.235072 -0.179339 -0.034201 0.071520 -0.046510 -0.010717 34O 3pz 0.030945 -0.181794 -0.004113 -0.034795 -0.058091 0.068727 34O 3px -0.350776 0.110275 -0.023951 -0.186314 -0.022440 0.147776 34O 3py 0.022172 0.125617 0.151243 0.118207 0.099488 -0.124893 34O 1dz2 0.010216 -0.268223 0.340118 0.181803 -0.294303 -0.135402 34O 1dxz -0.011640 0.012292 -0.012863 -0.054588 0.039235 -0.065080 34O 1dyz 0.102706 0.165966 -0.049348 -0.088298 0.125636 0.018567 34O 1dx2y2 -0.131575 -0.048111 0.208858 0.069352 -0.138755 -0.044628 34O 1dxy 0.116335 0.032386 -0.062236 -0.063324 0.044045 0.134248 34O 2dz2 0.181420 0.097818 -0.201798 -0.109477 0.165605 0.106249 34O 2dxz 0.038554 -0.059851 0.039780 0.079192 -0.016967 0.035237 34O 2dyz -0.085935 -0.083890 0.023129 0.044874 -0.083632 -0.016399 34O 2dx2y2 -0.240956 0.143382 -0.127890 -0.047800 0.148678 0.008256 34O 2dxy 0.043634 -0.073859 0.085856 0.091908 -0.038865 -0.063837 34O 1f0 0.021799 0.034319 -0.025495 -0.048077 -0.015826 0.006137 34O 1f+1 0.188902 -0.017596 -0.013703 -0.000218 0.041443 0.032649 34O 1f-1 -0.044052 0.012011 -0.022541 -0.042238 -0.004874 -0.003313 34O 1f+2 -0.026180 -0.055551 0.027805 0.055893 -0.003154 -0.020233 34O 1f-2 -0.045695 0.019373 -0.023077 -0.026527 -0.021291 -0.016671 34O 1f+3 0.184113 -0.045031 0.005538 -0.038957 -0.075570 -0.009897 34O 1f-3 -0.200600 0.062325 -0.103776 -0.099824 0.027715 -0.012703 35O 1s 0.002564 -0.002798 0.003055 0.000501 -0.000354 -0.000785 35O 2s 0.015346 -0.008560 0.008569 0.001840 -0.001227 -0.002355 35O 3s -0.342602 0.099991 -0.085359 -0.030178 0.006494 0.024559 35O 4s 1.127214 -0.196333 0.121315 0.094085 0.008317 -0.062518 35O 5s 0.520415 0.010070 -0.109988 0.103022 0.121255 -0.013320 35O 1pz -0.042737 -0.012218 0.025007 -0.012795 0.018542 -0.000640 35O 1px -0.096512 0.015754 -0.003558 -0.015404 0.010906 0.003149 35O 1py -0.063388 -0.001754 0.012203 0.029594 0.004929 -0.012782 35O 2pz 0.187635 0.022428 -0.082951 0.058558 -0.052227 -0.008131 35O 2px 0.852915 -0.074933 -0.017285 0.099043 0.012342 -0.015946 35O 2py 0.449018 0.004143 -0.035087 -0.095697 0.002977 0.043502 35O 3pz -0.102655 -0.155747 0.097112 0.012500 -0.065882 -0.012210 35O 3px 0.339713 -0.100121 -0.038701 0.054004 -0.137927 -0.050713 35O 3py 0.069821 -0.033977 0.139886 -0.012076 -0.104699 0.037214 35O 1dz2 -0.071443 -0.351807 -0.182270 0.028092 -0.104064 -0.160032 35O 1dxz 0.076147 -0.025897 -0.041824 -0.025736 -0.012290 -0.048854 35O 1dyz 0.078824 0.120516 0.236537 -0.003917 0.136244 0.108947 35O 1dx2y2 0.060865 -0.105136 -0.092827 -0.024368 -0.016445 -0.027076 35O 1dxy 0.129927 -0.152731 -0.113761 0.057353 -0.055095 -0.092475 35O 2dz2 -0.176419 0.233850 0.105956 -0.016080 0.070545 0.100473 35O 2dxz 0.015987 -0.023832 0.018231 0.070812 0.001119 0.007606 35O 2dyz -0.038970 -0.087872 -0.143785 0.019858 -0.087872 -0.082181 35O 2dx2y2 0.203261 0.014195 0.027025 0.089118 0.009414 0.002509 35O 2dxy 0.194021 0.092479 0.110332 -0.081299 0.041973 0.079198 35O 1f0 -0.089435 0.061460 -0.009362 -0.038035 0.028323 0.025697 35O 1f+1 -0.175952 0.046065 -0.002684 0.037675 0.014999 0.015457 35O 1f-1 -0.081472 0.006330 -0.034917 0.056666 0.002970 -0.007773 35O 1f+2 0.104931 -0.053761 0.015548 0.099209 -0.010340 -0.020631 35O 1f-2 0.058596 -0.060097 -0.002966 0.023596 -0.051689 -0.032949 35O 1f+3 -0.023285 0.047452 0.074724 -0.158164 0.002547 0.050259 35O 1f-3 -0.239904 0.003073 -0.067678 0.017946 0.004276 -0.032068 678 679 680 681 682 683 6.44354 6.44612 6.47270 6.50995 6.53044 6.53197 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000255 -0.000049 0.000823 0.000357 0.003599 -0.002231 0Cu 2s -0.000422 -0.000262 0.001562 0.000585 0.007165 -0.003609 0Cu 3s -0.004226 -0.001112 0.013962 0.005912 0.061617 -0.036878 0Cu 4s 0.007249 0.003227 -0.027647 -0.010608 -0.122304 0.064255 0Cu 5s 0.061521 -0.030332 0.056321 0.021051 -0.198084 -0.055650 0Cu 6s -0.032355 -0.057166 0.007126 0.005218 0.340640 -0.129494 0Cu 1pz -0.008002 -0.000359 -0.000216 -0.000299 0.004759 0.000336 0Cu 1px -0.001504 0.000097 -0.000045 -0.000254 -0.010614 0.005157 0Cu 1py -0.004692 -0.002824 -0.000106 0.000818 -0.005151 -0.008020 0Cu 2pz 0.034945 0.001520 0.000932 0.001480 -0.022012 -0.001538 0Cu 2px 0.006470 -0.000342 0.000232 0.001194 0.049366 -0.023636 0Cu 2py 0.020450 0.011609 0.000566 -0.003630 0.022752 0.035900 0Cu 3pz -0.084786 -0.003487 -0.002013 -0.005672 0.065128 0.005657 0Cu 3px -0.014165 0.000533 -0.001018 -0.003808 -0.146925 0.067828 0Cu 3py -0.049843 -0.020959 -0.002246 0.009438 -0.057270 -0.097764 0Cu 1dz2 -0.008495 -0.029466 -0.000230 0.004405 -0.018840 0.008171 0Cu 1dxz 0.008842 -0.011749 -0.000671 -0.001641 -0.020579 0.008701 0Cu 1dyz -0.015232 0.005289 0.000400 0.013189 -0.002216 0.000971 0Cu 1dx2y2 0.000218 -0.020990 0.000270 0.003597 0.023401 -0.021279 0Cu 1dxy 0.005313 0.010775 -0.001750 0.005385 0.016815 0.001776 0Cu 2dz2 0.020240 0.079997 0.000620 -0.018094 0.054527 -0.024364 0Cu 2dxz -0.022117 0.032025 0.001265 0.005743 0.059297 -0.026992 0Cu 2dyz 0.041666 -0.014824 -0.000687 -0.051009 0.005124 -0.004390 0Cu 2dx2y2 -0.000463 0.057136 0.000175 -0.011912 -0.067098 0.061074 0Cu 2dxy -0.010235 -0.026851 0.005244 -0.020709 -0.045238 -0.003001 0Cu 3dz2 -0.014039 -0.144277 0.001286 0.118066 -0.104329 0.065251 0Cu 3dxz 0.027274 -0.058701 0.004198 -0.023831 -0.108923 0.066809 0Cu 3dyz -0.062954 0.025206 -0.000488 0.311413 -0.004118 0.024606 0Cu 3dx2y2 0.000300 -0.102263 -0.010070 0.052720 0.117354 -0.139916 0Cu 3dxy -0.003430 0.027806 -0.013846 0.123240 0.074353 0.017017 0Cu 4pz 0.324085 0.019372 -0.004760 0.034903 -0.336562 -0.036579 0Cu 4px 0.014065 -0.003533 0.020751 0.019900 0.753089 -0.298058 0Cu 4py 0.236365 0.081974 0.011978 -0.032055 0.211030 0.363345 0Cu 4dz2 -0.118429 -0.035490 -0.001997 -0.070491 -0.233573 0.027135 0Cu 4dxz 0.135889 0.045269 -0.011090 0.006861 -0.385204 0.092651 0Cu 4dyz -0.081132 -0.014315 0.002191 -0.199287 -0.030738 -0.092250 0Cu 4dx2y2 -0.081859 -0.160524 0.020866 -0.018666 0.602755 -0.201798 0Cu 4dxy 0.037764 0.066228 0.001422 -0.078545 0.192680 -0.010940 0Cu 1f0 0.001788 -0.008056 0.002823 0.023011 0.021184 -0.013435 0Cu 1f+1 0.002328 0.010643 -0.000017 -0.020457 -0.019943 -0.008886 0Cu 1f-1 0.001669 0.011212 -0.001053 0.030482 -0.005431 0.000567 0Cu 1f+2 0.003969 0.013608 -0.000718 0.017110 -0.030975 0.003560 0Cu 1f-2 0.004213 -0.003503 -0.000493 -0.060846 -0.012078 0.017297 0Cu 1f+3 0.001033 0.000193 -0.002906 0.007670 -0.042405 -0.021863 0Cu 1f-3 0.005116 -0.015035 -0.001067 0.032253 -0.016724 0.048454 1Cu 1s -0.000253 0.000014 0.000837 -0.000377 0.003694 0.001465 1Cu 2s -0.000440 0.000193 0.001582 -0.000631 0.007241 0.002092 1Cu 3s -0.004229 0.000518 0.014197 -0.006267 0.063057 0.023772 1Cu 4s 0.007445 -0.002084 -0.028057 0.011397 -0.123834 -0.038367 1Cu 5s 0.057812 0.036151 0.056800 -0.025241 -0.203824 0.094238 1Cu 6s -0.037509 0.055597 0.008277 -0.007018 0.356252 0.056953 1Cu 1pz 0.007772 0.000266 0.000178 -0.000393 -0.003900 0.001198 1Cu 1px 0.001457 -0.000024 -0.000043 -0.000420 0.011683 0.002984 1Cu 1py 0.004913 -0.001347 0.000085 0.000878 0.003465 -0.009599 1Cu 2pz -0.033949 -0.001209 -0.000778 0.001869 0.018159 -0.005481 1Cu 2px -0.006286 0.000198 0.000157 0.001923 -0.054223 -0.013466 1Cu 2py -0.021301 0.005161 -0.000483 -0.003877 -0.015272 0.042715 1Cu 3pz 0.082295 0.002927 0.001726 -0.006408 -0.054297 0.016867 1Cu 3px 0.013836 -0.000904 -0.000002 -0.005592 0.160366 0.036895 1Cu 3py 0.050803 -0.005926 0.002111 0.009868 0.037648 -0.113111 1Cu 1dz2 -0.010400 0.028512 0.000284 -0.004466 -0.020763 -0.004286 1Cu 1dxz 0.007377 0.011362 -0.000494 0.001749 -0.020948 -0.004394 1Cu 1dyz -0.015717 -0.005132 0.000249 -0.012894 -0.002282 -0.000271 1Cu 1dx2y2 -0.001355 0.020725 0.000580 -0.003705 0.026426 0.016032 1Cu 1dxy 0.006549 -0.011246 -0.001838 -0.005369 0.016058 -0.004529 1Cu 2dz2 0.025265 -0.077213 -0.000824 0.017479 0.060044 0.013076 1Cu 2dxz -0.018099 -0.030915 0.000739 -0.005956 0.060949 0.014416 1Cu 2dyz 0.042558 0.014356 -0.000191 0.048341 0.005833 0.002266 1Cu 2dx2y2 0.003682 -0.056087 -0.000655 0.012031 -0.075733 -0.046122 1Cu 2dxy -0.013431 0.028013 0.005484 0.019886 -0.043315 0.010687 1Cu 3dz2 -0.023225 0.138635 0.004110 -0.111150 -0.119819 -0.043180 1Cu 3dxz 0.019861 0.056895 0.005260 0.023288 -0.114444 -0.042816 1Cu 3dyz -0.064604 -0.025184 -0.001750 -0.291381 -0.010678 -0.019006 1Cu 3dx2y2 -0.006433 0.099141 -0.008660 -0.051577 0.138904 0.114253 1Cu 3dxy 0.000199 -0.030112 -0.014206 -0.115523 0.067515 -0.031047 1Cu 4pz -0.314484 0.004016 0.004786 0.034222 0.292189 -0.088442 1Cu 4px -0.012849 0.002971 -0.017189 0.024701 -0.804926 -0.131836 1Cu 4py -0.239773 0.054160 -0.011733 -0.029983 -0.146857 0.389975 1Cu 4dz2 -0.120164 0.032502 -0.000079 0.063256 -0.233212 0.019655 1Cu 4dxz 0.132982 -0.038785 -0.010700 -0.006311 -0.393430 -0.013773 1Cu 4dyz -0.089681 0.029041 0.001874 0.181894 0.004023 0.096737 1Cu 4dx2y2 -0.099147 0.147663 0.021162 0.017375 0.634030 0.077124 1Cu 4dxy 0.043191 -0.054362 0.000206 0.073174 0.198335 -0.031014 1Cu 1f0 -0.001816 -0.005876 -0.002778 0.023814 -0.025793 -0.011193 1Cu 1f+1 -0.003095 0.010268 0.000099 -0.020691 0.013827 -0.013098 1Cu 1f-1 -0.002043 0.014480 0.001201 0.030718 0.005236 -0.002229 1Cu 1f+2 -0.006233 0.014288 0.000822 0.017416 0.033408 -0.005053 1Cu 1f-2 -0.004126 -0.002005 0.000299 -0.061004 0.015149 0.013351 1Cu 1f+3 -0.001447 0.000631 0.002962 0.007583 0.037683 -0.029880 1Cu 1f-3 -0.002980 -0.017188 0.000944 0.032351 0.025983 0.045491 2C 1s 0.000613 -0.000901 0.000651 -0.000050 0.000627 0.000668 2C 2s 0.001097 -0.000976 0.000672 -0.000138 -0.002275 0.001516 2C 3s 0.010017 -0.019729 -0.011824 0.009422 0.156487 0.007043 2C 4s -0.084375 0.107280 0.099959 -0.050713 -0.878164 0.015818 2C 5s 0.074424 -0.119139 0.096201 0.059522 0.529157 -0.219689 2C 1pz -0.001848 -0.005175 0.008691 0.000792 0.024695 0.005759 2C 1px 0.007387 -0.001415 0.008040 -0.006662 0.004666 0.005315 2C 1py -0.002743 0.009488 -0.025760 0.001822 0.017109 -0.023572 2C 2pz -0.034595 0.083793 0.015985 -0.058898 -0.484249 -0.022239 2C 2px -0.124905 -0.014267 -0.057986 0.089680 -0.082544 -0.034302 2C 2py -0.025103 -0.079341 0.302031 -0.024442 -0.330967 0.211627 2C 3pz 0.024827 -0.039640 0.045823 -0.004244 0.043632 -0.054810 2C 3px 0.030852 0.017440 0.025185 0.035588 0.011678 -0.009980 2C 3py 0.006884 0.005721 -0.034044 0.012465 0.026234 -0.034077 2C 1dz2 0.005904 -0.005320 0.023608 -0.008797 -0.007087 0.013343 2C 1dxz -0.013049 -0.006228 0.016800 0.004961 -0.003846 0.015257 2C 1dyz -0.006150 0.010021 -0.010077 -0.000591 -0.010986 -0.018895 2C 1dx2y2 0.000489 -0.004971 0.006607 0.000371 0.003978 0.011900 2C 1dxy -0.008605 -0.001890 -0.002657 0.004374 -0.001518 0.000284 2C 2dz2 0.016196 0.005492 -0.003415 -0.034485 -0.121186 -0.021550 2C 2dxz -0.041896 -0.007547 0.042844 0.048615 -0.058699 0.046261 2C 2dyz -0.021976 0.005091 0.046574 -0.016744 -0.166266 0.031042 2C 2dx2y2 -0.015809 0.020687 -0.108048 0.020302 0.056416 -0.091716 2C 2dxy -0.038360 0.053415 -0.041239 0.034631 -0.035032 -0.019913 2C 1f0 0.014613 -0.009392 -0.003063 -0.022169 -0.004506 -0.012765 2C 1f+1 -0.018870 0.014686 0.000585 0.018654 -0.003787 0.006507 2C 1f-1 0.005150 0.017495 0.000459 -0.007324 -0.037277 -0.003375 2C 1f+2 -0.004731 -0.001720 0.004431 0.014710 0.013212 0.009365 2C 1f-2 -0.024550 -0.004668 -0.010585 0.023863 -0.015057 -0.001821 2C 1f+3 -0.010419 -0.026154 0.016061 0.013190 0.000137 0.015138 2C 1f-3 -0.002582 0.010225 -0.021576 0.001732 -0.001127 -0.019682 3C 1s -0.000493 0.000112 0.000723 -0.000062 0.000717 -0.000658 3C 2s -0.000771 0.000048 0.000809 -0.000012 -0.002082 -0.001757 3C 3s -0.020610 0.027356 -0.014215 0.011471 0.137200 -0.076356 3C 4s 0.117167 -0.162999 0.112296 -0.043157 -0.784958 0.393134 3C 5s -0.171133 0.165157 0.126795 0.024351 0.660278 0.749033 3C 1pz 0.001125 0.008242 -0.026082 -0.003569 0.010639 -0.010234 3C 1px 0.000978 0.000352 -0.006893 0.005087 0.007783 -0.003312 3C 1py 0.000451 0.001459 -0.010311 0.001327 -0.025710 -0.001654 3C 2pz 0.010516 -0.138287 0.298200 0.034026 -0.232467 0.207029 3C 2px 0.035047 -0.002168 0.103279 -0.093618 -0.154958 0.106886 3C 2py -0.070185 0.096112 0.000966 0.010388 0.450915 -0.202253 3C 3pz -0.017860 0.023619 -0.032338 0.011772 0.023672 0.068496 3C 3px 0.000249 -0.009794 -0.003504 -0.034104 0.020226 0.053199 3C 3py 0.035121 -0.034212 -0.060310 -0.000508 -0.097236 -0.197195 3C 1dz2 -0.001783 0.005138 -0.016807 0.001797 -0.000602 -0.012525 3C 1dxz 0.003487 0.001204 -0.002797 -0.004692 -0.000858 0.007068 3C 1dyz -0.004102 0.001163 0.011984 0.000590 0.009047 -0.014565 3C 1dx2y2 -0.003236 0.013472 -0.023607 -0.003794 0.003999 -0.024295 3C 1dxy -0.002745 0.004403 -0.001908 0.009580 0.001850 -0.014454 3C 2dz2 0.000648 0.011753 0.076565 0.020391 0.039052 0.011265 3C 2dxz -0.009609 -0.059952 0.089577 -0.018881 -0.040073 0.044485 3C 2dyz -0.033393 0.033943 -0.022830 -0.014513 0.136436 -0.066057 3C 2dx2y2 -0.004668 0.011354 -0.057692 -0.031715 0.116144 -0.032929 3C 2dxy -0.012252 0.027795 -0.019761 0.057500 0.084331 -0.039722 3C 1f0 -0.008034 -0.010193 -0.011168 0.004166 0.020594 -0.007317 3C 1f+1 0.009988 0.016237 -0.022683 -0.003544 -0.001072 -0.000634 3C 1f-1 0.004190 0.013796 -0.007056 -0.009077 0.000153 -0.000088 3C 1f+2 -0.000128 0.011012 0.009686 -0.019928 0.026944 -0.006620 3C 1f-2 -0.009076 -0.007254 0.004401 0.013041 0.012637 -0.009389 3C 1f+3 -0.003292 -0.023441 -0.007987 -0.027813 -0.012256 0.010634 3C 1f-3 -0.004539 0.004393 -0.004260 -0.022485 0.006667 -0.005554 4C 1s -0.008593 0.000306 0.000729 -0.000978 0.024280 -0.014391 4C 2s -0.013914 -0.000237 0.001199 -0.001321 0.040637 -0.021543 4C 3s 0.013521 0.041450 0.009021 -0.016138 -0.191474 -0.043872 4C 4s 0.409112 -0.120039 -0.117725 0.126874 -0.510272 0.911393 4C 5s 0.081022 0.025389 -0.069427 0.002928 -0.207834 0.108826 4C 1pz 0.019909 0.001015 -0.009795 0.007882 -0.029882 0.017356 4C 1px 0.032462 0.006577 -0.002298 -0.012270 0.003453 0.016912 4C 1py 0.026917 0.001173 -0.016287 -0.000059 -0.020235 0.018550 4C 2pz 0.053113 -0.013822 0.229414 -0.071901 -0.918953 0.380550 4C 2px 0.060412 -0.112082 0.098157 0.155005 -0.141950 0.231587 4C 2py 0.022542 0.050408 -0.089814 0.042503 -0.590373 0.181642 4C 3pz 0.100007 -0.101610 -0.019196 0.132660 0.232845 -0.229450 4C 3px 0.124868 -0.052715 -0.042359 -0.310212 0.031796 -0.074059 4C 3py 0.127989 -0.084313 0.153791 -0.048968 0.148363 -0.084603 4C 1dz2 -0.041806 -0.041857 0.071435 -0.017699 0.059607 -0.013859 4C 1dxz -0.005983 0.021731 0.037209 0.011910 0.111605 -0.043755 4C 1dyz -0.005339 0.034321 -0.034741 0.003397 -0.024254 -0.004908 4C 1dx2y2 0.072465 0.020993 0.038235 0.002195 -0.171645 0.136203 4C 1dxy 0.050580 -0.059195 -0.004532 0.022147 -0.072730 0.053954 4C 2dz2 0.082425 0.014802 -0.160251 -0.066851 0.218120 -0.211130 4C 2dxz -0.167781 0.020153 -0.086639 0.161639 0.167551 -0.098690 4C 2dyz 0.060023 -0.011645 0.020615 0.008479 0.188863 0.060190 4C 2dx2y2 0.015431 0.043391 -0.039529 0.017951 -0.210994 0.105251 4C 2dxy -0.072941 -0.100960 0.000900 0.127571 -0.022156 0.106476 4C 1f0 -0.044826 -0.039966 -0.037072 0.032064 0.043066 -0.065487 4C 1f+1 -0.012308 0.105495 -0.077918 -0.023048 0.074594 -0.144774 4C 1f-1 -0.016224 0.046839 0.014580 -0.014740 -0.009224 -0.014854 4C 1f+2 0.045313 0.015067 0.016018 -0.036006 -0.067697 0.059187 4C 1f-2 0.028557 -0.069477 0.088468 -0.018812 -0.000134 0.042393 4C 1f+3 0.008802 -0.018091 -0.115454 -0.029656 -0.010041 -0.101989 4C 1f-3 -0.006970 -0.047701 0.114985 -0.051295 0.070832 0.021950 5C 1s 0.006871 0.000385 -0.000021 -0.004303 0.026341 0.025307 5C 2s 0.010493 0.001529 0.000040 -0.006476 0.043209 0.037006 5C 3s 0.041485 -0.045547 0.013626 -0.005237 -0.161111 0.144710 5C 4s -0.569011 0.108634 -0.101619 0.238946 -0.729837 -1.910242 5C 5s -0.108271 -0.056356 -0.063219 -0.041151 -0.132302 -0.384399 5C 1pz -0.012143 0.000911 -0.013733 0.002282 -0.016426 -0.047011 5C 1px -0.016449 -0.001257 -0.005168 0.015539 -0.022286 -0.008201 5C 1py 0.019045 -0.004319 0.008239 -0.007641 0.033885 0.071909 5C 2pz -0.048027 -0.007209 -0.096787 0.078713 -0.552544 -0.218908 5C 2px 0.008315 0.001588 0.020064 -0.161999 -0.305148 -0.047341 5C 2py 0.078578 0.163524 -0.258535 -0.089196 0.907738 0.234954 5C 3pz -0.108713 0.075576 0.175561 -0.131303 0.272833 0.375967 5C 3px -0.105342 0.040485 0.062265 0.292757 0.166874 0.225276 5C 3py 0.172576 -0.120883 -0.003645 0.117420 -0.402324 -0.547758 5C 1dz2 0.016986 -0.018113 -0.066053 -0.012304 0.108219 0.096396 5C 1dxz 0.059827 0.070266 -0.023581 -0.034446 0.113283 0.129852 5C 1dyz 0.012895 -0.015199 0.038494 -0.018802 0.073199 0.076672 5C 1dx2y2 -0.048357 0.008950 -0.052838 0.014545 -0.174286 -0.196594 5C 1dxy 0.004396 0.051405 -0.010243 0.026607 -0.052365 -0.073146 5C 2dz2 0.009897 -0.070679 0.109235 0.041620 0.072893 0.195799 5C 2dxz 0.088977 0.085515 0.013003 -0.101977 0.201610 0.145575 5C 2dyz 0.078408 -0.032919 -0.034502 -0.092843 -0.109324 0.167068 5C 2dx2y2 -0.025111 -0.051924 0.148973 -0.069017 -0.243113 -0.102062 5C 2dxy 0.017274 0.007176 0.045923 0.160007 -0.199719 -0.014136 5C 1f0 -0.024621 -0.077123 0.052808 -0.029641 0.052331 0.035488 5C 1f+1 0.047988 0.008405 0.125834 0.020451 0.067843 0.123166 5C 1f-1 0.022273 0.025930 0.037662 0.004841 -0.010564 -0.004275 5C 1f+2 0.009199 0.070701 -0.102740 0.037389 -0.008884 -0.077413 5C 1f-2 -0.056544 -0.025838 -0.000004 0.039988 -0.066342 -0.113870 5C 1f+3 -0.008599 -0.092356 -0.011106 0.029270 0.069074 0.114076 5C 1f-3 -0.045365 -0.053739 0.111365 0.053359 -0.085008 -0.092772 6C 1s 0.007236 -0.000887 -0.000000 0.003359 0.019491 -0.030089 6C 2s 0.011147 -0.002333 0.000064 0.004726 0.033088 -0.045043 6C 3s 0.035163 0.050967 0.014649 0.035361 -0.192358 -0.104664 6C 4s -0.570078 -0.106818 -0.106733 -0.327020 -0.246516 2.000382 6C 5s -0.118877 0.069087 -0.063710 0.000603 -0.042955 0.404078 6C 1pz 0.012035 0.000224 0.013973 0.001337 0.004950 -0.049099 6C 1px 0.017436 -0.000857 0.004507 0.015037 0.020065 -0.013489 6C 1py -0.019101 -0.003553 -0.008532 -0.006063 -0.016292 0.077175 6C 2pz 0.053781 -0.024849 0.096869 0.066216 0.492242 -0.316942 6C 2px 0.002111 0.011537 -0.021227 -0.164900 0.272895 -0.139582 6C 2py -0.102132 0.179976 0.260045 -0.068021 -0.814705 0.407621 6C 3pz 0.098993 0.057930 -0.177067 -0.100254 -0.187420 0.419520 6C 3px 0.103245 0.023495 -0.061171 0.310738 -0.115789 0.263755 6C 3py -0.154704 -0.089156 0.005986 0.069223 0.268048 -0.614213 6C 1dz2 0.018256 0.015145 -0.066801 0.009727 0.078502 -0.117129 6C 1dxz 0.065414 -0.068837 -0.022000 0.030008 0.078049 -0.148337 6C 1dyz 0.011999 0.012285 0.038792 0.017756 0.054478 -0.087454 6C 1dx2y2 -0.050300 -0.007347 -0.052830 -0.009449 -0.124450 0.230468 6C 1dxy 0.007022 -0.043380 -0.010004 -0.023837 -0.033511 0.077506 6C 2dz2 0.005370 0.067129 0.109417 -0.034232 0.029192 -0.206993 6C 2dxz 0.095856 -0.081622 0.013399 0.095965 0.166724 -0.180585 6C 2dyz 0.074082 0.034882 -0.034086 0.114287 -0.148538 -0.135832 6C 2dx2y2 -0.036128 0.061015 0.148755 0.081708 -0.196832 0.153532 6C 2dxy 0.015304 -0.002008 0.048595 -0.147631 -0.193818 0.048928 6C 1f0 0.029466 -0.069068 -0.050718 -0.029739 -0.046255 0.042198 6C 1f+1 -0.047284 0.002846 -0.128151 0.020591 -0.045524 0.137969 6C 1f-1 -0.023506 0.024303 -0.039708 0.005135 0.007766 -0.007461 6C 1f+2 -0.015634 0.069442 0.102201 0.037374 -0.002052 -0.078825 6C 1f-2 0.057608 -0.024921 0.002872 0.039318 0.037675 -0.120470 6C 1f+3 0.013538 -0.081266 0.015047 0.028362 -0.036205 0.121859 6C 1f-3 0.050485 -0.050181 -0.109808 0.055335 0.053349 -0.110754 7C 1s -0.007274 -0.000200 0.000841 0.001655 0.024585 0.009670 7C 2s -0.011963 0.000323 0.001369 0.002656 0.041017 0.013644 7C 3s 0.014795 -0.039129 0.009653 -0.013693 -0.185333 0.079044 7C 4s 0.342299 0.104545 -0.126737 -0.028761 -0.549072 -0.802583 7C 5s 0.079337 -0.047016 -0.070506 0.057250 -0.195712 -0.062954 7C 1pz -0.017390 0.000422 0.010300 0.008693 0.027533 0.012327 7C 1px -0.032530 0.005223 0.001622 -0.012135 -0.001120 0.017414 7C 1py -0.025053 0.000151 0.016330 0.000441 0.019958 0.014983 7C 2pz -0.023724 0.018062 -0.225186 -0.057314 0.950331 0.186928 7C 2px -0.044725 -0.148991 -0.105552 0.155785 0.186200 0.209792 7C 2py -0.015056 0.053926 0.090556 0.048100 0.592499 0.064993 7C 3pz -0.101176 -0.062453 0.017695 0.089337 -0.229254 -0.180896 7C 3px -0.125538 -0.043806 0.042350 -0.319497 -0.038940 -0.069035 7C 3py -0.130868 -0.056068 -0.154738 -0.078576 -0.127379 -0.056244 7C 1dz2 -0.042352 0.038732 0.072529 0.018892 0.053008 0.003465 7C 1dxz 0.000487 -0.017588 0.037357 -0.010104 0.106557 0.022106 7C 1dyz -0.003204 -0.035845 -0.036365 -0.002799 -0.019712 0.010866 7C 1dx2y2 0.063285 -0.023942 0.035782 -0.006159 -0.178624 -0.100622 7C 1dxy 0.042685 0.066501 -0.001438 -0.022944 -0.077967 -0.043574 7C 2dz2 0.091578 -0.001418 -0.159142 0.080928 0.253902 0.163036 7C 2dxz -0.158096 -0.015620 -0.087785 -0.157018 0.179523 0.066947 7C 2dyz 0.059960 0.011357 0.018579 0.013975 0.178608 -0.095272 7C 2dx2y2 0.007431 -0.051027 -0.043828 -0.018480 -0.205844 -0.060701 7C 2dxy -0.084298 0.099888 0.004155 -0.118662 -0.035498 -0.103356 7C 1f0 0.043979 -0.043942 0.032415 0.032512 -0.050255 -0.054153 7C 1f+1 -0.002376 0.102632 0.082220 -0.020215 -0.096072 -0.129475 7C 1f-1 0.011572 0.052961 -0.011376 -0.014185 0.009052 -0.020497 7C 1f+2 -0.040842 0.019774 -0.012287 -0.036339 0.067289 0.043421 7C 1f-2 -0.021952 -0.076754 -0.092538 -0.018949 0.015590 0.045671 7C 1f+3 -0.011131 -0.025293 0.111866 -0.030612 -0.012416 -0.097485 7C 1f-3 0.008851 -0.046067 -0.116564 -0.049677 -0.053159 0.033928 8C 1s -0.000453 -0.000110 0.000730 -0.000076 0.000906 0.000480 8C 2s -0.000759 0.000025 0.000816 -0.000001 -0.001555 0.002137 8C 3s -0.016313 -0.031489 -0.014756 -0.020494 0.151890 0.045208 8C 4s 0.091435 0.184771 0.115281 0.099061 -0.855746 -0.216696 8C 5s -0.147811 -0.141403 0.128512 -0.060569 0.481226 -0.869156 8C 1pz -0.002088 0.008643 0.026264 -0.002879 -0.010911 -0.007716 8C 1px -0.001088 0.001056 0.006674 0.005707 -0.007658 -0.002036 8C 1py -0.000392 0.000890 0.010223 0.000022 0.025601 -0.007068 8C 2pz 0.004503 -0.140393 -0.299974 0.014737 0.258806 0.152252 8C 2px -0.032075 -0.014074 -0.102654 -0.107529 0.166653 0.075851 8C 2py 0.055902 0.105722 0.001633 0.043414 -0.490684 -0.101706 8C 3pz 0.015556 0.018333 0.032602 0.012686 -0.007272 0.071622 8C 3px -0.001041 -0.008971 0.002304 -0.032967 -0.007374 0.054923 8C 3py -0.030537 -0.027095 0.060803 -0.005941 0.051571 -0.212344 8C 1dz2 -0.001121 -0.005607 -0.016718 -0.002008 0.000721 0.012649 8C 1dxz 0.003428 -0.000643 -0.002893 0.005202 -0.002885 -0.006994 8C 1dyz -0.003936 -0.000908 0.011934 -0.001519 0.013537 0.011807 8C 1dx2y2 -0.001891 -0.012948 -0.023662 0.003122 0.008145 0.022349 8C 1dxy -0.002118 -0.005742 -0.002311 -0.010378 0.004896 0.014497 8C 2dz2 0.000752 -0.010694 0.077556 -0.022880 0.042158 -0.019629 8C 2dxz -0.015101 0.060974 0.088719 0.023467 -0.043807 -0.035235 8C 2dyz -0.027926 -0.036627 -0.023814 0.003518 0.147961 0.034959 8C 2dx2y2 -0.002554 -0.012325 -0.058568 0.025345 0.118854 0.007367 8C 2dxy -0.008650 -0.031157 -0.020483 -0.065009 0.089379 0.022795 8C 1f0 0.008218 -0.008003 0.012440 0.005120 -0.020856 -0.003296 8C 1f+1 -0.010810 0.014748 0.021637 -0.003961 0.002179 -0.000947 8C 1f-1 -0.005086 0.011787 0.006431 -0.008913 -0.000028 0.000929 8C 1f+2 -0.000961 0.009385 -0.010539 -0.018386 -0.029364 0.000600 8C 1f-2 0.008987 -0.004559 -0.003611 0.014663 -0.014550 -0.007734 8C 1f+3 0.005366 -0.023106 0.008854 -0.029662 0.014735 0.007790 8C 1f-3 0.003871 0.003290 0.004507 -0.022134 -0.008108 -0.002862 9C 1s 0.000514 0.000879 0.000639 0.000241 0.000515 -0.000764 9C 2s 0.000926 0.000910 0.000662 0.000274 -0.002377 -0.001038 9C 3s 0.008790 0.023176 -0.012206 -0.002294 0.154866 -0.038193 9C 4s -0.081482 -0.128202 0.101553 0.001364 -0.877765 0.159516 9C 5s 0.073580 0.088591 0.097482 -0.053191 0.497338 0.111557 9C 1pz 0.001917 -0.005105 -0.008598 -0.000364 -0.022647 0.010255 9C 1px 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-0.025233 -0.032422 -0.010606 -0.012313 0.041633 0.046668 35O 1f+3 -0.004065 0.054165 -0.117448 -0.034870 0.017087 0.073263 35O 1f-3 0.067603 -0.051879 -0.036511 -0.026844 -0.110442 -0.023490 684 685 686 687 688 689 6.53731 6.55690 6.58011 6.58353 6.58789 6.61499 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000228 -0.003232 0.000577 0.000316 0.000328 0.014763 0Cu 2s 0.000354 -0.004392 0.001285 0.000485 0.000670 0.026392 0Cu 3s 0.003751 -0.052139 0.010113 0.005174 0.005643 0.247935 0Cu 4s -0.005423 0.076737 -0.020867 -0.009395 -0.011684 -0.473475 0Cu 5s -0.021431 0.040494 -0.071082 0.018232 0.028218 1.439483 0Cu 6s 0.052315 -0.439882 0.088442 0.017257 0.002627 -0.157897 0Cu 1pz -0.009909 -0.004351 0.000603 0.000130 -0.000981 -0.002856 0Cu 1px -0.003654 0.006681 -0.001766 -0.000315 -0.000880 0.010986 0Cu 1py -0.002462 0.004753 -0.001495 -0.001539 -0.000087 0.000851 0Cu 2pz 0.043932 0.020017 -0.002635 -0.000214 0.007095 0.013162 0Cu 2px 0.016480 -0.031795 0.008093 0.000803 0.004856 -0.049775 0Cu 2py 0.011273 -0.020951 0.007643 0.009383 0.000270 -0.004314 0Cu 3pz -0.114818 -0.057413 0.006148 -0.003319 -0.052085 -0.039719 0Cu 3px -0.044847 0.098836 -0.022592 0.004497 -0.024050 0.140306 0Cu 3py -0.033440 0.051752 -0.032471 -0.055735 0.000655 0.016985 0Cu 1dz2 -0.011388 0.015600 0.024800 -0.009400 0.023012 -0.026768 0Cu 1dxz 0.008512 0.028028 0.005611 -0.011409 -0.037455 -0.035511 0Cu 1dyz -0.005778 0.006977 -0.006666 0.016264 -0.005342 -0.008029 0Cu 1dx2y2 0.006826 -0.038970 0.028049 0.006297 -0.013058 0.054713 0Cu 1dxy 0.004868 -0.023359 -0.009799 -0.037314 0.000082 0.025579 0Cu 2dz2 0.031262 -0.049738 -0.074173 0.028217 -0.066517 0.073417 0Cu 2dxz -0.020841 -0.086424 -0.016942 0.033286 0.108983 0.098311 0Cu 2dyz 0.016121 -0.020513 0.019107 -0.047451 0.017211 0.021938 0Cu 2dx2y2 -0.019778 0.120767 -0.082996 -0.017431 0.038269 -0.150436 0Cu 2dxy -0.012375 0.067797 0.028506 0.109498 0.000287 -0.069414 0Cu 3dz2 -0.073824 0.136710 0.164319 -0.060447 0.155913 -0.138497 0Cu 3dxz 0.044807 0.225729 0.036229 -0.075003 -0.258607 -0.188999 0Cu 3dyz -0.038712 0.049163 -0.025059 0.104713 -0.053399 -0.042820 0Cu 3dx2y2 0.046427 -0.312875 0.177440 0.049463 -0.094414 0.284021 0Cu 3dxy 0.021415 -0.161340 -0.072447 -0.264758 -0.005579 0.127277 0Cu 4pz 0.390997 0.240439 -0.011197 0.061382 0.778468 0.207479 0Cu 4px 0.164616 -0.466422 0.095937 -0.113904 0.284217 -0.629051 0Cu 4py 0.165955 -0.137053 0.361419 0.754963 -0.027331 -0.112708 0Cu 4dz2 -0.033666 0.114911 0.022345 -0.040669 0.138742 -0.064107 0Cu 4dxz 0.021402 0.236531 -0.061680 -0.077542 -0.260131 -0.121590 0Cu 4dyz 0.128338 0.057002 -0.065559 0.121267 -0.109478 -0.007605 0Cu 4dx2y2 0.104140 -0.365411 0.243038 0.072611 -0.091815 0.198241 0Cu 4dxy 0.102014 -0.123620 -0.039280 -0.256674 -0.030818 0.105259 0Cu 1f0 0.023060 -0.003496 0.022947 0.024318 -0.020041 0.000602 0Cu 1f+1 0.040797 0.011637 -0.007717 0.006382 -0.003914 -0.001298 0Cu 1f-1 -0.000358 0.003259 0.012219 0.037925 0.036223 -0.000260 0Cu 1f+2 -0.023449 0.013798 -0.003650 0.013884 -0.041336 -0.007164 0Cu 1f-2 0.001172 0.000643 0.012513 0.027092 -0.001884 -0.001377 0Cu 1f+3 -0.003712 0.017305 -0.002265 -0.012721 0.018333 -0.002196 0Cu 1f-3 0.016179 -0.002861 -0.003195 -0.003571 -0.004830 -0.000876 1Cu 1s 0.000068 0.003318 0.000477 0.000350 0.000361 -0.014451 1Cu 2s 0.000227 0.004609 0.001096 0.000556 0.000698 -0.025500 1Cu 3s 0.001302 0.053665 0.008406 0.005761 0.006152 -0.242148 1Cu 4s -0.004545 -0.080309 -0.017491 -0.010778 -0.012179 0.459023 1Cu 5s 0.012006 -0.038573 -0.082371 0.024341 0.023320 -1.368415 1Cu 6s -0.027674 0.442723 0.090146 0.005760 0.010345 0.137852 1Cu 1pz -0.010986 -0.004634 -0.000641 0.000066 0.002703 -0.002812 1Cu 1px -0.003004 0.006771 0.001715 -0.000186 0.001708 0.010893 1Cu 1py -0.002380 0.004974 0.002186 0.003188 -0.000153 0.000768 1Cu 2pz 0.048630 0.021285 0.002844 -0.000595 -0.013870 0.012922 1Cu 2px 0.013382 -0.032208 -0.007938 0.001330 -0.008290 -0.049196 1Cu 2py 0.010848 -0.021938 -0.010402 -0.015937 0.000746 -0.003934 1Cu 3pz -0.125876 -0.060801 -0.007065 0.004767 0.060270 -0.038803 1Cu 3px -0.034910 0.099912 0.022904 -0.008936 0.030181 0.137316 1Cu 3py -0.031873 0.054319 0.036301 0.064435 -0.002743 0.015985 1Cu 1dz2 0.009519 -0.016370 0.026393 -0.009744 0.023815 0.026935 1Cu 1dxz -0.009384 -0.028283 0.006299 -0.011515 -0.039310 0.036573 1Cu 1dyz 0.005802 -0.006433 -0.007064 0.017178 -0.005519 0.008433 1Cu 1dx2y2 -0.004977 0.039574 0.029044 0.006056 -0.013055 -0.055767 1Cu 1dxy -0.003177 0.023316 -0.010371 -0.039099 0.000354 -0.026299 1Cu 2dz2 -0.025915 0.051786 -0.078313 0.029103 -0.067449 -0.074238 1Cu 2dxz 0.023776 0.086860 -0.018882 0.033156 0.112478 -0.101837 1Cu 2dyz -0.015894 0.018956 0.020557 -0.049471 0.017436 -0.023227 1Cu 2dx2y2 0.014479 -0.121986 -0.085429 -0.015900 0.037334 0.154154 1Cu 2dxy 0.008004 -0.067431 0.029425 0.112717 -0.000526 0.071719 1Cu 3dz2 0.063981 -0.140174 0.171228 -0.062191 0.150728 0.144104 1Cu 3dxz -0.052509 -0.224796 0.040264 -0.072142 -0.257236 0.202030 1Cu 3dyz 0.036855 -0.045916 -0.029336 0.106011 -0.052899 0.046619 1Cu 3dx2y2 -0.037201 0.313086 0.180963 0.041875 -0.087606 -0.299637 1Cu 3dxy -0.015413 0.159336 -0.070606 -0.262494 -0.003759 -0.135587 1Cu 4pz 0.411924 0.258564 0.018755 -0.058315 -0.699145 0.206873 1Cu 4px 0.106377 -0.472434 -0.104933 0.115277 -0.272748 -0.612436 1Cu 4py 0.152046 -0.148802 -0.336316 -0.689383 0.028504 -0.113226 1Cu 4dz2 0.017978 -0.122194 0.022866 -0.037288 0.125194 0.063747 1Cu 4dxz -0.048261 -0.244458 -0.061282 -0.069731 -0.244785 0.127329 1Cu 4dyz -0.131822 -0.052876 -0.071734 0.116448 -0.109877 0.010755 1Cu 4dx2y2 -0.062110 0.380819 0.240848 0.057111 -0.079760 -0.202881 1Cu 4dxy -0.087022 0.127732 -0.033521 -0.242332 -0.030455 -0.107279 1Cu 1f0 0.022772 -0.004206 -0.021728 -0.019218 0.017104 -0.000312 1Cu 1f+1 0.043480 0.011945 0.008560 -0.006102 0.006900 -0.000828 1Cu 1f-1 -0.002213 0.003463 -0.009112 -0.030718 -0.029139 -0.000166 1Cu 1f+2 -0.019743 0.014669 0.004528 -0.012740 0.031613 -0.007132 1Cu 1f-2 0.001825 0.001189 -0.009836 -0.020172 0.000015 -0.001252 1Cu 1f+3 -0.001482 0.018558 0.000264 0.009047 -0.012934 -0.001116 1Cu 1f-3 0.018368 -0.002404 0.004285 0.006526 0.005149 -0.000300 2C 1s 0.000550 -0.000129 0.000082 -0.000040 -0.000093 -0.000009 2C 2s 0.001835 -0.000260 0.000025 0.000061 0.000247 -0.000070 2C 3s 0.066123 0.008885 -0.006114 -0.006856 -0.031545 0.005415 2C 4s -0.331774 -0.045810 0.034444 0.031918 0.163503 -0.026968 2C 5s -0.827526 -0.063652 0.199290 -0.093911 -0.057559 0.037784 2C 1pz -0.002615 0.000565 0.007865 -0.004517 -0.004255 0.000784 2C 1px -0.001509 -0.005571 0.005817 -0.002127 0.000895 -0.000471 2C 1py 0.010212 0.004825 -0.013477 0.006088 -0.001564 -0.000537 2C 2pz -0.171312 -0.022682 -0.036911 0.044779 0.101593 -0.022366 2C 2px -0.038821 0.061789 -0.040803 0.021603 -0.023198 0.008802 2C 2py -0.217170 -0.042718 0.116555 -0.036031 0.046085 -0.000280 2C 3pz -0.204628 -0.026057 0.044841 -0.026538 -0.007297 0.012657 2C 3px -0.059695 0.008530 0.023105 0.014071 0.032332 -0.024569 2C 3py -0.079304 -0.005952 0.002354 0.004527 0.013393 0.000122 2C 1dz2 -0.023773 -0.009090 0.012912 -0.003297 0.003111 0.001563 2C 1dxz -0.016505 0.004666 0.007458 -0.005587 0.000272 -0.002878 2C 1dyz -0.017593 0.001834 -0.005771 0.002375 0.003111 -0.000194 2C 1dx2y2 0.003776 -0.002862 0.002012 -0.005139 -0.001486 0.002023 2C 1dxy -0.005224 0.006817 -0.000195 0.004979 0.000400 -0.004831 2C 2dz2 -0.011784 -0.022625 -0.031750 0.022811 0.020628 -0.001853 2C 2dxz -0.027743 0.036077 -0.005393 -0.000528 0.007106 -0.006493 2C 2dyz -0.066908 -0.009509 0.015051 0.010291 0.024965 -0.000905 2C 2dx2y2 0.038630 0.022955 -0.041931 0.029624 -0.017155 0.003824 2C 2dxy -0.007314 0.040128 -0.027542 -0.012752 0.022580 -0.016883 2C 1f0 0.001588 -0.019496 0.000226 0.010393 0.002884 -0.000074 2C 1f+1 -0.010055 0.019458 -0.005952 -0.005732 0.000829 -0.000787 2C 1f-1 -0.008872 -0.006681 -0.000957 -0.000441 0.008830 -0.001027 2C 1f+2 0.002542 0.007455 -0.003413 -0.006577 -0.005139 0.002119 2C 1f-2 -0.008353 0.021733 -0.001814 -0.000006 -0.003708 -0.000450 2C 1f+3 -0.005886 0.006823 -0.000110 -0.000403 -0.009006 0.002541 2C 1f-3 0.000966 -0.000582 -0.000653 0.000824 -0.002584 0.001230 3C 1s 0.000719 0.000249 0.000200 0.000217 -0.000043 0.000008 3C 2s 0.001111 0.000617 -0.000610 0.000341 -0.000258 0.000195 3C 3s 0.030696 0.013345 0.053727 -0.001736 0.013511 -0.021838 3C 4s -0.122803 -0.075664 -0.311572 0.002527 -0.064827 0.105425 3C 5s -0.121149 -0.225922 -0.109691 -0.027605 0.130829 -0.008115 3C 1pz -0.020037 0.002133 0.019448 -0.004805 0.000214 -0.001501 3C 1px -0.005145 -0.005322 0.005062 -0.003076 0.000923 -0.001112 3C 1py -0.011426 -0.002060 0.000423 -0.004581 -0.000806 0.002096 3C 2pz 0.143205 -0.066022 -0.225039 0.014606 -0.010462 0.030656 3C 2px 0.044949 0.049426 -0.075350 0.047294 -0.011414 0.030009 3C 2py 0.119248 0.072131 0.113960 0.041134 0.024381 -0.049612 3C 3pz -0.023854 -0.017742 -0.003166 -0.001720 0.000639 0.007864 3C 3px -0.023334 0.001461 -0.022670 -0.035149 0.025976 -0.026956 3C 3py 0.037289 0.052819 0.049060 -0.007961 -0.014419 -0.018981 3C 1dz2 -0.015537 -0.002752 0.009290 -0.002949 -0.002542 0.002355 3C 1dxz -0.008174 0.002604 0.001298 -0.000660 0.003841 -0.002495 3C 1dyz 0.020564 0.008627 -0.003300 0.004668 0.000273 -0.003413 3C 1dx2y2 -0.011624 0.010183 0.015218 -0.002688 0.000395 -0.004105 3C 1dxy 0.002499 -0.004412 0.001942 -0.001196 0.003953 0.000285 3C 2dz2 0.076576 -0.005498 -0.035620 0.031149 0.018315 0.003388 3C 2dxz 0.058644 0.013490 -0.059217 -0.001929 -0.023047 -0.003426 3C 2dyz 0.012560 0.034205 0.055105 -0.000477 0.003614 -0.017414 3C 2dx2y2 -0.014400 0.039417 0.035321 0.006301 -0.002361 -0.018639 3C 2dxy 0.001639 -0.039092 0.024100 -0.002858 0.005858 -0.005254 3C 1f0 -0.004170 0.000477 0.004851 -0.005692 -0.000059 -0.004040 3C 1f+1 -0.017405 -0.000750 0.003551 0.005862 0.001001 0.002157 3C 1f-1 -0.005217 0.009889 0.006166 0.002048 0.000274 0.000061 3C 1f+2 0.013796 0.020250 0.012697 0.006832 -0.001051 -0.002187 3C 1f-2 0.006736 -0.013847 0.001182 -0.003166 -0.000273 -0.000086 3C 1f+3 -0.008772 0.020006 -0.000471 0.001998 -0.013674 0.003332 3C 1f-3 0.000980 0.023690 0.002238 0.006571 -0.005389 0.000520 4C 1s -0.028165 0.001243 0.003806 0.000133 0.001322 -0.000616 4C 2s -0.041967 0.002041 0.006406 0.000090 0.001934 -0.000971 4C 3s -0.123586 -0.002643 0.004076 0.015700 0.050090 -0.008858 4C 4s 1.989953 -0.058971 -0.257283 -0.085457 -0.321393 0.089171 4C 5s 0.400778 0.003052 0.036772 -0.011536 0.022792 -0.003990 4C 1pz 0.074370 -0.019770 -0.009832 0.013991 0.010759 -0.009794 4C 1px 0.019727 0.060144 -0.023899 -0.040051 -0.059388 0.039096 4C 1py 0.051246 0.010431 -0.006741 -0.009393 -0.017531 0.008662 4C 2pz 0.341579 -0.205331 -0.071374 0.098388 0.154692 0.058046 4C 2px -0.088056 0.436508 -0.119502 -0.256334 -0.388041 -0.169452 4C 2py 0.230825 0.065705 -0.009136 -0.072453 -0.065054 -0.028450 4C 3pz -0.606001 -0.047652 0.181662 -0.075211 -0.007852 0.001688 4C 3px -0.090116 -0.058367 0.049933 0.019757 0.032882 0.025138 4C 3py -0.448998 -0.078631 0.174493 -0.063055 0.007340 0.019290 4C 1dz2 -0.102798 -0.025677 0.026875 0.031191 0.037011 -0.012714 4C 1dxz -0.159152 0.041759 0.000431 -0.055411 -0.045606 0.017742 4C 1dyz 0.019209 0.003016 -0.008060 -0.005033 0.004921 -0.000966 4C 1dx2y2 0.214743 -0.009262 -0.034999 -0.015809 -0.007914 0.005848 4C 1dxy 0.104109 0.022149 -0.025909 -0.019173 -0.067485 0.019146 4C 2dz2 0.053781 -0.070780 -0.105893 0.097975 0.028195 0.044675 4C 2dxz -0.174081 0.203271 -0.085542 -0.047399 -0.089173 -0.084734 4C 2dyz 0.099825 -0.010388 0.058632 -0.056598 -0.044657 0.011083 4C 2dx2y2 0.254958 0.021383 -0.104489 0.016191 -0.005545 -0.007284 4C 2dxy 0.098041 0.115206 -0.028561 -0.039394 -0.109853 -0.044940 4C 1f0 -0.060466 0.045443 -0.020906 0.026553 -0.015685 -0.003042 4C 1f+1 -0.104514 -0.009204 -0.007661 -0.001485 0.021706 -0.003022 4C 1f-1 -0.068534 0.000718 0.003884 0.006368 0.032924 -0.009393 4C 1f+2 0.139243 -0.038304 -0.026767 0.024211 0.034710 -0.006445 4C 1f-2 -0.036246 -0.043225 -0.002426 -0.011387 -0.029220 0.013668 4C 1f+3 0.057096 -0.034843 0.005044 0.046785 0.015210 -0.004633 4C 1f-3 -0.135297 -0.042780 0.044682 0.020602 0.043307 -0.009802 5C 1s -0.010614 -0.008575 0.004239 -0.000603 0.000319 0.001933 5C 2s -0.015326 -0.013390 0.007258 -0.000503 0.000322 0.003008 5C 3s -0.063656 -0.032798 -0.061733 -0.035152 0.000093 0.025533 5C 4s 0.787898 0.619699 0.043288 0.189403 -0.014775 -0.244038 5C 5s 0.064701 0.136201 -0.011430 0.079443 -0.099066 -0.007946 5C 1pz 0.016884 -0.003583 -0.010748 -0.014167 0.016499 -0.017303 5C 1px -0.005905 0.063829 0.023283 0.050742 -0.045007 0.036366 5C 1py -0.021511 -0.014085 -0.002469 0.012269 -0.010597 0.015971 5C 2pz 0.048041 -0.074385 -0.247936 -0.059026 0.063044 0.054434 5C 2px 0.043884 0.500102 0.068680 0.379332 -0.294230 -0.141847 5C 2py -0.257915 -0.015010 0.248374 0.049539 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0.109068 0.262185 31O 5s 0.172192 -0.483362 0.505963 0.763698 -0.728033 -0.340991 31O 1pz -0.038570 -0.007364 0.004110 -0.005254 0.024239 0.007165 31O 1px 0.018801 -0.009839 0.017736 0.013065 -0.011327 -0.000396 31O 1py 0.018686 0.012449 0.019430 0.016144 -0.003303 -0.009960 31O 2pz 0.224580 0.014306 0.047137 0.054711 -0.132947 -0.027531 31O 2px -0.164871 0.016346 -0.100799 -0.071374 0.066975 -0.030282 31O 2py -0.124789 -0.019513 -0.115774 -0.123548 0.067758 0.044382 31O 3pz -0.077817 0.046805 -0.102289 0.057541 0.056342 0.003279 31O 3px -0.053678 0.208433 -0.255745 -0.414179 0.380923 0.225385 31O 3py -0.165682 -0.074945 -0.037982 0.187284 -0.109915 -0.090684 31O 1dz2 -0.199669 -0.090072 0.002589 0.291915 -0.208063 -0.230994 31O 1dxz -0.272032 -0.033761 -0.272017 0.098399 -0.034523 -0.010167 31O 1dyz 0.135744 -0.029094 0.156411 0.124828 -0.151389 -0.179397 31O 1dx2y2 -0.173111 0.138162 -0.262293 -0.201589 0.215826 0.222960 31O 1dxy -0.129829 -0.013396 -0.092278 0.242299 -0.195135 -0.186438 31O 2dz2 0.168449 0.057176 -0.008072 -0.221518 0.149114 0.164388 31O 2dxz 0.101627 0.002949 0.168608 -0.100388 0.070649 0.023116 31O 2dyz -0.157622 0.038849 -0.148882 -0.123535 0.141707 0.132893 31O 2dx2y2 0.148953 -0.058003 0.189968 0.142028 -0.159871 -0.166629 31O 2dxy 0.142234 0.019422 0.112659 -0.126720 0.107408 0.119227 31O 1f0 0.028785 -0.001481 0.003274 -0.050433 0.036316 0.018100 31O 1f+1 -0.053256 -0.003000 0.021842 0.018486 -0.000095 -0.019655 31O 1f-1 -0.080869 -0.005640 0.015416 -0.002566 0.033984 0.015302 31O 1f+2 -0.023990 0.001329 -0.034677 0.019995 -0.029928 -0.017718 31O 1f-2 0.085017 -0.005735 0.062762 0.058368 -0.052387 -0.050150 31O 1f+3 0.007419 0.012429 0.000142 -0.004546 -0.009550 -0.012668 31O 1f-3 0.065582 -0.005010 0.053976 0.012506 -0.015802 0.000537 32O 1s 0.000126 -0.001762 0.000941 -0.000147 0.000200 0.002712 32O 2s 0.000684 -0.007308 0.003256 -0.000648 0.000613 0.009029 32O 3s -0.013016 0.139414 -0.046642 0.015394 -0.006281 -0.128421 32O 4s 0.026210 -0.192494 0.144080 -0.039709 0.023209 0.221842 32O 5s 0.039786 -0.980857 -0.182036 -0.074250 -0.075644 0.349003 32O 1pz 0.006422 0.010503 -0.000222 -0.000787 -0.002572 -0.003359 32O 1px 0.007793 -0.017043 0.006191 0.000756 0.000760 0.004428 32O 1py -0.004340 0.047923 -0.004017 -0.003988 0.000544 -0.026172 32O 2pz -0.046465 -0.105343 -0.008970 0.002297 -0.017007 0.046565 32O 2px -0.047256 0.224851 -0.023043 0.011112 -0.003978 -0.104260 32O 2py 0.026963 -0.263826 0.032114 0.002307 -0.003449 0.142178 32O 3pz -0.148474 0.109085 0.022213 -0.003423 -0.133357 -0.053896 32O 3px -0.037569 -0.407580 -0.116191 0.009981 -0.067631 0.142360 32O 3py -0.018975 -0.028651 0.005312 -0.111210 -0.009161 -0.007282 32O 1dz2 -0.095485 -0.110266 0.059968 0.006617 -0.079435 0.021007 32O 1dxz 0.238990 -0.272985 -0.012352 0.038609 0.100034 0.119291 32O 1dyz 0.164619 0.040919 -0.042386 -0.028785 0.110240 -0.002340 32O 1dx2y2 0.037629 0.639716 0.133393 -0.052585 0.073006 -0.254805 32O 1dxy 0.160820 0.025071 0.101019 0.101760 0.045909 0.006695 32O 2dz2 0.059300 -0.008563 -0.047006 -0.016932 0.050071 0.033469 32O 2dxz -0.160344 0.142864 0.015312 -0.040481 -0.067299 -0.059566 32O 2dyz -0.150149 -0.063222 0.027452 0.021073 -0.103007 0.016666 32O 2dx2y2 -0.022426 -0.472136 -0.098408 0.038885 -0.050911 0.199364 32O 2dxy -0.135792 0.057354 -0.087756 -0.064168 -0.040793 -0.046548 32O 1f0 0.023388 -0.143887 -0.002790 -0.003549 0.006495 0.089786 32O 1f+1 -0.032589 0.088563 0.000537 0.002283 -0.011535 -0.059334 32O 1f-1 0.001130 -0.092143 0.004154 -0.012337 0.002303 0.061519 32O 1f+2 0.035298 0.125851 -0.003090 0.000403 0.026536 -0.071764 32O 1f-2 -0.002621 -0.022820 0.012086 -0.009892 -0.004660 0.016955 32O 1f+3 -0.036661 0.042226 -0.008959 -0.005574 -0.011246 -0.031655 32O 1f-3 -0.005645 0.084021 0.001155 0.007125 0.004117 -0.048380 33O 1s 0.002840 -0.000580 0.001009 0.000979 0.001620 0.002233 33O 2s 0.013857 -0.003093 0.003428 0.002430 0.004257 0.007400 33O 3s -0.273422 0.059452 -0.045459 -0.013787 -0.032276 -0.095881 33O 4s 0.906646 -0.159591 0.145512 0.075673 0.137879 0.327757 33O 5s 0.107316 -0.617933 -0.270178 -0.578502 -0.848207 -0.268998 33O 1pz -0.066630 0.011323 0.000089 0.000057 0.020061 0.002856 33O 1px 0.047994 -0.030491 0.005484 -0.016868 -0.008709 0.003810 33O 1py -0.012834 0.001733 -0.003333 0.017213 -0.007628 0.001234 33O 2pz 0.451014 -0.109792 0.004020 -0.059378 -0.146140 -0.000205 33O 2px -0.449104 0.167913 -0.026775 0.091749 0.067378 -0.065184 33O 2py 0.052216 -0.032698 -0.013412 -0.076186 0.000152 -0.017289 33O 3pz 0.279750 -0.002573 -0.000074 0.084310 0.108167 0.104031 33O 3px -0.219424 0.233904 0.078275 0.315585 0.450464 0.140111 33O 3py 0.155725 0.122335 0.233654 0.120942 0.216470 0.118342 33O 1dz2 -0.053740 -0.109865 -0.164443 -0.017590 -0.105206 -0.073232 33O 1dxz -0.128599 -0.057221 -0.153438 0.151632 0.043673 0.047342 33O 1dyz 0.065871 0.056753 0.111978 0.152069 0.204481 0.188750 33O 1dx2y2 -0.075741 0.042903 -0.159683 0.297976 0.207496 0.198825 33O 1dxy 0.033586 0.130130 0.251514 0.141344 0.346390 0.269547 33O 2dz2 0.090679 0.052135 0.120440 0.005537 0.052715 0.054846 33O 2dxz -0.146817 0.098012 0.103035 -0.066076 0.031411 -0.037511 33O 2dyz -0.031124 -0.076107 -0.084387 -0.121801 -0.154473 -0.127022 33O 2dx2y2 0.179259 -0.048210 0.123464 -0.246805 -0.170807 -0.140392 33O 2dxy -0.050369 -0.061332 -0.179234 -0.081794 -0.245980 -0.195034 33O 1f0 0.002055 0.036811 0.018686 0.023109 0.008052 -0.000746 33O 1f+1 -0.158617 0.042656 -0.008128 0.006607 0.032820 -0.003019 33O 1f-1 -0.007668 -0.007842 -0.013444 -0.004208 -0.012691 0.000126 33O 1f+2 0.122826 -0.050058 -0.018702 -0.029107 -0.070027 -0.028575 33O 1f-2 -0.049785 0.038360 -0.014398 0.044835 0.006611 0.017576 33O 1f+3 0.044686 0.000494 0.035959 -0.062611 -0.028265 -0.020728 33O 1f-3 -0.053561 0.022743 -0.031658 0.006649 -0.032008 -0.034887 34O 1s 0.000883 0.001398 0.000823 0.001254 -0.001048 -0.002274 34O 2s 0.004791 0.007025 0.002866 0.003146 -0.002732 -0.007691 34O 3s -0.102279 -0.135122 -0.038434 -0.020923 0.023036 0.103263 34O 4s 0.362875 0.407206 0.128198 0.094539 -0.100846 -0.338526 34O 5s 0.041795 0.616518 -0.128500 -0.729066 0.498667 0.164118 34O 1pz -0.019165 0.006264 0.008190 -0.014439 -0.011531 -0.003533 34O 1px -0.030172 -0.054028 -0.002282 0.012716 -0.011721 0.008725 34O 1py 0.003718 0.009841 0.002858 -0.013734 -0.005797 0.003289 34O 2pz 0.076369 -0.022118 -0.021090 0.025897 0.057409 0.033091 34O 2px 0.261049 0.366835 0.023885 -0.112627 0.072612 -0.092842 34O 2py -0.023800 -0.082398 0.010324 0.090301 -0.009591 -0.024938 34O 3pz -0.130991 -0.119211 -0.049972 0.274831 -0.199717 -0.096713 34O 3px 0.106392 0.258620 -0.075452 -0.258981 0.212532 0.061180 34O 3py -0.141059 0.055797 -0.195043 -0.228976 0.179620 0.141982 34O 1dz2 -0.383459 0.022651 -0.350336 0.070717 0.115065 0.101034 34O 1dxz 0.007890 0.095177 -0.009513 -0.249597 0.134122 0.167985 34O 1dyz 0.149165 0.097963 -0.044316 -0.347518 0.223197 0.276181 34O 1dx2y2 -0.157680 -0.048256 -0.113358 0.108994 -0.027858 -0.034720 34O 1dxy 0.066386 -0.074172 0.177906 0.087877 -0.154379 -0.129849 34O 2dz2 0.217016 -0.087827 0.252114 -0.024824 -0.108633 -0.062325 34O 2dxz 0.026810 -0.057668 0.000747 0.184099 -0.082031 -0.117962 34O 2dyz -0.111597 -0.072786 0.029354 0.247386 -0.159820 -0.190143 34O 2dx2y2 0.210753 0.130696 0.088333 -0.122042 0.050024 0.013481 34O 2dxy -0.057340 -0.033312 -0.123620 -0.018486 0.091601 0.099996 34O 1f0 -0.044237 -0.000483 -0.004460 -0.030568 0.010551 0.029486 34O 1f+1 0.029806 -0.071308 0.047230 0.023036 -0.048673 -0.014484 34O 1f-1 0.005827 0.029637 0.023296 -0.040850 -0.005171 0.009575 34O 1f+2 0.035795 0.017106 -0.018837 0.037953 0.008407 -0.001036 34O 1f-2 -0.036368 0.013823 0.011634 0.011341 -0.020484 -0.024284 34O 1f+3 -0.106643 -0.060166 -0.014904 0.051744 -0.045985 -0.016720 34O 1f-3 0.047660 0.101542 0.022028 -0.045320 0.014896 -0.006760 35O 1s 0.002112 0.000488 -0.000102 -0.001131 -0.001443 -0.002054 35O 2s 0.011353 0.002743 0.000467 -0.003062 -0.003525 -0.006622 35O 3s -0.233919 -0.053823 -0.019496 0.028199 0.023265 0.083260 35O 4s 0.769310 0.154597 0.036657 -0.116752 -0.113009 -0.283093 35O 5s -0.012960 0.474069 0.198842 0.527172 0.778733 0.237407 35O 1pz -0.034124 0.002232 0.009511 0.002337 -0.010657 -0.006154 35O 1px -0.071190 -0.026599 -0.008908 -0.005805 -0.025579 0.001216 35O 1py -0.040382 -0.006001 -0.022851 -0.011666 -0.001723 -0.003626 35O 2pz 0.119493 0.020473 -0.013770 0.014407 0.080080 0.042204 35O 2px 0.522693 0.162929 0.071066 0.040617 0.144062 -0.045873 35O 2py 0.237919 0.058201 0.085846 0.076387 0.051516 0.009579 35O 3pz 0.190669 -0.144129 -0.137980 -0.177193 -0.323683 -0.132550 35O 3px 0.114718 0.167417 0.040633 0.258433 0.307993 0.118646 35O 3py 0.247100 0.066534 0.110390 -0.136192 -0.052543 -0.066275 35O 1dz2 -0.129702 -0.087314 -0.297458 0.026946 -0.071670 -0.076885 35O 1dxz -0.087986 0.103397 0.103565 0.230246 0.309140 0.257149 35O 1dyz 0.121347 0.030885 0.154110 -0.203373 -0.217749 -0.194820 35O 1dx2y2 0.036711 -0.117120 -0.086749 -0.120884 -0.212461 -0.168768 35O 1dxy -0.026927 -0.069455 -0.207873 0.047005 0.004291 -0.016787 35O 2dz2 -0.033973 0.042963 0.194046 -0.036462 0.015469 0.049061 35O 2dxz 0.104921 -0.030957 -0.068750 -0.154021 -0.191258 -0.180258 35O 2dyz -0.077625 0.003388 -0.111893 0.150475 0.171239 0.133382 35O 2dx2y2 0.128371 0.100378 0.079879 0.096889 0.190031 0.124011 35O 2dxy 0.167735 0.096748 0.191932 0.000838 0.041880 0.011843 35O 1f0 -0.071015 -0.027218 -0.020996 -0.000499 -0.005660 0.000590 35O 1f+1 -0.059012 -0.014900 0.005046 -0.034420 -0.037979 -0.002801 35O 1f-1 -0.041900 -0.019350 -0.019267 -0.023908 -0.025607 -0.027154 35O 1f+2 0.087557 0.034982 -0.013747 -0.017952 0.001806 -0.016342 35O 1f-2 0.043754 0.011758 -0.033140 0.019915 0.038781 0.018548 35O 1f+3 -0.023456 -0.000866 0.022027 -0.013406 -0.043491 -0.026473 35O 1f-3 -0.147669 -0.061996 -0.082796 -0.037462 -0.065681 -0.027314 690 691 692 693 694 695 6.63859 6.64104 6.75897 6.76354 6.76534 6.77149 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000449 0.000554 0.008804 0.000885 -0.000292 -0.001428 0Cu 2s -0.000738 0.001013 0.023577 0.002526 -0.001142 -0.004082 0Cu 3s -0.007437 0.009340 0.160522 0.016389 -0.005897 -0.026450 0Cu 4s 0.013554 -0.017762 -0.389602 -0.041344 0.017890 0.066766 0Cu 5s -0.022867 0.063676 1.784957 0.197740 -0.094171 -0.310571 0Cu 6s 0.015888 0.028665 -0.417328 -0.047500 0.014060 0.072534 0Cu 1pz 0.011751 -0.008807 -0.000349 0.002095 0.000576 0.000621 0Cu 1px 0.001720 -0.004902 0.000730 0.000971 0.000400 -0.000038 0Cu 1py 0.009839 0.011626 0.000850 0.000563 -0.002192 -0.000609 0Cu 2pz -0.047179 0.035163 0.001562 -0.003108 -0.000915 -0.004548 0Cu 2px -0.006825 0.019536 -0.006209 -0.003091 0.000254 0.000455 0Cu 2py -0.039372 -0.046741 -0.004965 -0.000819 0.003400 0.001590 0Cu 3pz 0.063313 -0.044917 -0.003661 -0.052711 -0.013866 0.028694 0Cu 3px 0.008271 -0.024165 0.043351 -0.004254 -0.020462 -0.003821 0Cu 3py 0.051272 0.063438 0.023919 -0.014308 0.053395 0.007036 0Cu 1dz2 -0.006332 0.003800 0.010604 0.005754 0.000238 0.001570 0Cu 1dxz 0.010204 -0.009716 0.015625 -0.004444 -0.001625 -0.004814 0Cu 1dyz -0.002247 -0.004052 0.003031 -0.001354 -0.003915 0.003979 0Cu 1dx2y2 -0.000811 -0.003280 -0.021194 -0.003991 -0.001614 0.003937 0Cu 1dxy 0.009208 0.011513 -0.007078 -0.003009 0.006130 0.004327 0Cu 2dz2 0.011535 -0.005696 -0.044147 -0.027735 0.001518 -0.022328 0Cu 2dxz -0.017939 0.020244 -0.059931 0.014808 0.006178 0.018342 0Cu 2dyz 0.005227 0.006521 -0.018718 -0.016699 0.017292 -0.065166 0Cu 2dx2y2 0.001652 0.001729 0.081664 0.012348 0.005195 -0.023164 0Cu 2dxy -0.015978 -0.022431 0.025350 0.002857 -0.019977 -0.036376 0Cu 3dz2 0.011569 -0.015725 0.218334 0.148059 -0.026335 0.214544 0Cu 3dxz -0.022182 -0.003439 0.258211 -0.033737 -0.022795 -0.088974 0Cu 3dyz -0.004860 0.011806 0.131564 0.221700 -0.084543 0.619347 0Cu 3dx2y2 -0.000599 0.036800 -0.361548 -0.029417 -0.006670 0.153101 0Cu 3dxy -0.021353 -0.010298 -0.106129 0.052919 0.043189 0.287938 0Cu 4pz 0.460157 -0.366023 -0.001877 0.478256 0.117263 -0.159102 0Cu 4px 0.073985 -0.224115 -0.227441 0.085641 0.154919 0.016183 0Cu 4py 0.404248 0.446700 -0.116303 0.118809 -0.489657 -0.083890 0Cu 4dz2 0.067851 -0.079220 0.006976 -0.124547 -0.001773 -0.257034 0Cu 4dxz -0.128859 0.044504 0.068723 0.111051 0.012403 -0.026907 0Cu 4dyz 0.045452 0.007413 -0.101045 -0.209746 0.134991 -0.752362 0Cu 4dx2y2 0.026948 0.109758 -0.146743 -0.025304 0.056389 -0.090025 0Cu 4dxy -0.071029 -0.103534 -0.078133 -0.034595 -0.078236 -0.322394 0Cu 1f0 0.018618 0.055614 0.017509 0.001610 -0.052991 0.016938 0Cu 1f+1 0.026287 -0.013034 -0.020396 0.003786 0.000483 -0.030130 0Cu 1f-1 0.106545 0.010507 -0.012443 0.083409 -0.042192 0.007270 0Cu 1f+2 -0.058311 0.075479 -0.009960 -0.052902 -0.042185 0.039425 0Cu 1f-2 0.041903 0.065690 -0.023658 -0.016081 -0.050869 -0.074195 0Cu 1f+3 0.007859 -0.063972 -0.025009 0.025579 0.040268 0.004298 0Cu 1f-3 0.020199 0.025378 -0.013178 0.014822 -0.021909 0.039563 1Cu 1s 0.000365 -0.000583 0.008725 0.000807 -0.000307 -0.001465 1Cu 2s 0.000579 -0.001047 0.023220 0.002366 -0.001158 -0.004099 1Cu 3s 0.006009 -0.009805 0.158854 0.015043 -0.006145 -0.026996 1Cu 4s -0.010738 0.018451 -0.384966 -0.038744 0.018269 0.067249 1Cu 5s 0.016108 -0.060012 1.773210 0.193477 -0.096173 -0.307750 1Cu 6s -0.016445 -0.032161 -0.430284 -0.048752 0.012550 0.071913 1Cu 1pz 0.011601 -0.008544 0.000494 -0.002458 -0.000649 -0.000574 1Cu 1px 0.001580 -0.004833 -0.000890 -0.001054 -0.000498 0.000167 1Cu 1py 0.009647 0.011275 -0.000829 -0.000682 0.002525 0.000664 1Cu 2pz -0.046812 0.034251 -0.002191 0.004777 0.001249 0.004327 1Cu 2px -0.006254 0.019378 0.006874 0.003462 0.000211 -0.001045 1Cu 2py -0.038804 -0.045508 0.004870 0.001369 -0.004945 -0.001856 1Cu 3pz 0.063077 -0.043358 0.004879 0.050112 0.013557 -0.028716 1Cu 3px 0.006904 -0.024252 -0.044914 0.003843 0.019661 0.005437 1Cu 3py 0.050715 0.061305 -0.024044 0.013443 -0.051035 -0.006629 1Cu 1dz2 0.004697 -0.002184 0.009641 0.005213 0.000147 0.001579 1Cu 1dxz -0.007227 0.007785 0.014332 -0.003842 -0.001169 -0.004804 1Cu 1dyz 0.001785 0.003009 0.002595 -0.001688 -0.003532 0.003341 1Cu 1dx2y2 0.000787 0.001319 -0.019327 -0.003905 -0.001410 0.003366 1Cu 1dxy -0.006931 -0.008971 -0.006495 -0.002750 0.005352 0.003599 1Cu 2dz2 -0.006852 0.001066 -0.040692 -0.026302 0.001503 -0.021636 1Cu 2dxz 0.009337 -0.014632 -0.055570 0.013753 0.005055 0.017826 1Cu 2dyz -0.004013 -0.003190 -0.017166 -0.015098 0.016397 -0.061395 1Cu 2dx2y2 -0.001628 0.004005 0.075212 0.012170 0.005152 -0.021172 1Cu 2dxy 0.009299 0.015020 0.023207 0.002509 -0.018528 -0.033652 1Cu 3dz2 -0.022519 0.026134 0.208322 0.146745 -0.025157 0.211314 1Cu 3dxz 0.042701 -0.010059 0.246385 -0.035141 -0.021374 -0.084995 1Cu 3dyz 0.003374 -0.022550 0.127612 0.215972 -0.084139 0.604334 1Cu 3dx2y2 0.000747 -0.051516 -0.342965 -0.029483 -0.009431 0.147315 1Cu 3dxy 0.038088 0.028084 -0.099095 0.051851 0.044381 0.279919 1Cu 4pz 0.502267 -0.401474 0.004376 -0.510584 -0.129951 0.173231 1Cu 4px 0.086096 -0.239037 0.235529 -0.095441 -0.164898 -0.022720 1Cu 4py 0.437052 0.489368 0.125239 -0.129907 0.523219 0.090167 1Cu 4dz2 -0.079104 0.094335 -0.001683 -0.124681 0.004386 -0.275471 1Cu 4dxz 0.159380 -0.059643 0.064806 0.099993 0.010997 -0.016490 1Cu 4dyz -0.040697 -0.027664 -0.110866 -0.222757 0.133884 -0.797682 1Cu 4dx2y2 -0.026292 -0.132253 -0.138381 -0.029060 0.047808 -0.104136 1Cu 4dxy 0.098945 0.125166 -0.076834 -0.045043 -0.067049 -0.340446 1Cu 1f0 0.019381 0.060469 -0.017047 -0.001439 0.057984 -0.017562 1Cu 1f+1 0.025919 -0.011723 0.020675 -0.004923 -0.000491 0.031900 1Cu 1f-1 0.113214 0.010674 0.014189 -0.091320 0.045655 -0.005717 1Cu 1f+2 -0.060563 0.079850 0.009049 0.058308 0.046414 -0.041567 1Cu 1f-2 0.044317 0.067501 0.024365 0.015680 0.056118 0.077550 1Cu 1f+3 0.008713 -0.066030 0.024932 -0.028231 -0.044356 -0.004220 1Cu 1f-3 0.018771 0.024945 0.013062 -0.015635 0.023910 -0.040799 2C 1s -0.002123 -0.000125 0.002172 0.001699 -0.000471 0.003795 2C 2s 0.001958 -0.000450 -0.000245 0.000393 -0.000105 0.001874 2C 3s -0.373279 0.032036 0.178032 0.121024 -0.031938 0.216753 2C 4s 2.013616 -0.181258 -1.109547 -0.720520 0.198058 -1.302991 2C 5s 0.011766 -0.011715 0.492391 0.589190 -0.162962 1.448466 2C 1pz -0.051798 0.004239 0.024514 0.020278 -0.006677 0.019905 2C 1px -0.011872 0.000438 0.011002 -0.017958 0.008635 0.013340 2C 1py -0.032279 0.006415 0.013104 0.002156 -0.000085 0.011703 2C 2pz 1.185099 -0.107957 -0.727690 -0.535944 0.179036 -0.791473 2C 2px 0.227187 -0.010521 -0.210716 0.168313 -0.121534 -0.268056 2C 2py 0.828363 -0.125177 -0.482420 -0.225065 0.051583 -0.507253 2C 3pz 0.130225 -0.018507 0.098457 0.087746 -0.008943 0.256250 2C 3px 0.007406 -0.008384 0.045567 0.056093 -0.052009 0.061973 2C 3py 0.124692 -0.017118 -0.028275 0.024492 -0.022055 0.106829 2C 1dz2 0.037233 -0.007746 -0.014255 -0.049143 0.012832 -0.015126 2C 1dxz 0.020676 -0.004397 -0.024783 0.051890 -0.013061 -0.037085 2C 1dyz 0.044677 -0.000301 -0.023830 -0.021443 0.009033 -0.034452 2C 1dx2y2 -0.015219 -0.001922 0.011025 0.007318 0.002039 0.013916 2C 1dxy 0.007697 -0.001301 -0.014086 0.045912 -0.021743 -0.023957 2C 2dz2 0.267614 -0.032618 -0.134548 -0.219511 0.070109 -0.125930 2C 2dxz 0.119087 -0.032012 -0.098865 0.181748 -0.060641 -0.122034 2C 2dyz 0.412905 -0.038134 -0.278456 -0.186529 0.027523 -0.322027 2C 2dx2y2 -0.118226 0.033006 0.065557 0.040163 -0.051851 0.065035 2C 2dxy 0.078895 0.004126 -0.088054 0.140480 0.027906 -0.139588 2C 1f0 0.015061 -0.004388 0.008407 -0.106963 0.022619 0.021438 2C 1f+1 0.018174 -0.004672 -0.041533 0.082658 -0.017860 -0.062214 2C 1f-1 0.069080 -0.005238 -0.027586 -0.053994 0.021207 -0.042734 2C 1f+2 -0.027148 -0.003074 0.016735 0.059705 -0.012508 0.023773 2C 1f-2 0.031195 -0.000570 -0.032597 0.098049 -0.037042 -0.061315 2C 1f+3 0.007780 -0.005867 -0.016829 0.041088 -0.021102 -0.017579 2C 1f-3 0.002936 0.008878 -0.004503 -0.025790 0.004708 -0.014334 3C 1s -0.000097 0.002074 0.000925 -0.001387 0.000218 -0.004177 3C 2s -0.000466 -0.002067 -0.000898 -0.000667 0.000143 -0.001399 3C 3s 0.035852 0.375462 0.112149 -0.083878 0.013960 -0.271438 3C 4s -0.204352 -2.021511 -0.709115 0.494647 -0.089482 1.635755 3C 5s -0.004486 0.005456 0.098167 -0.531288 0.074307 -1.571626 3C 1pz 0.006189 0.028969 0.008559 0.000798 0.009143 -0.013400 3C 1px 0.003338 0.019929 0.006343 -0.011953 -0.021991 -0.008918 3C 1py -0.004431 -0.051691 -0.018450 0.006295 -0.008187 0.031196 3C 2pz -0.122322 -0.740571 -0.287975 0.100642 -0.128592 0.577687 3C 2px -0.065484 -0.484090 -0.195544 0.252999 0.262571 0.355983 3C 2py 0.115382 1.171758 0.486688 -0.272633 0.126249 -1.050290 3C 3pz -0.013542 -0.109405 -0.038730 -0.052813 0.003097 -0.076804 3C 3px -0.012448 -0.073187 -0.034413 0.018511 0.031865 -0.072271 3C 3py 0.017698 0.119732 -0.033171 0.092651 -0.006689 0.281929 3C 1dz2 0.005713 0.012887 0.003417 -0.014274 -0.026898 -0.006579 3C 1dxz 0.001002 -0.018401 -0.007895 0.023052 0.035215 0.014623 3C 1dyz 0.000591 0.036756 0.011336 -0.002877 0.030365 -0.035944 3C 1dx2y2 0.007501 0.036893 0.014933 0.003155 0.043906 -0.035862 3C 1dxy 0.001764 0.029904 0.008117 -0.022686 -0.059477 -0.028620 3C 2dz2 -0.002295 0.086067 0.025145 -0.009651 -0.086175 -0.103500 3C 2dxz -0.034139 -0.151194 -0.051697 0.014183 0.122679 0.147890 3C 2dyz 0.030023 0.358766 0.159944 -0.081783 0.131403 -0.364981 3C 2dx2y2 0.048502 0.245063 0.100149 -0.018322 0.161551 -0.172554 3C 2dxy 0.029215 0.244264 0.102972 -0.147887 -0.202473 -0.213888 3C 1f0 0.007511 0.041799 0.011230 -0.014938 0.004754 -0.024836 3C 1f+1 0.009400 0.001038 0.001304 0.008394 -0.016731 0.010724 3C 1f-1 -0.003068 -0.002007 0.003083 0.017514 0.048681 -0.008374 3C 1f+2 0.000981 0.045881 0.008011 0.016493 0.094745 -0.042312 3C 1f-2 -0.000372 0.036068 0.015107 -0.040600 -0.061935 -0.044210 3C 1f+3 -0.002472 -0.043181 -0.011139 0.039495 0.109019 0.053423 3C 1f-3 0.005353 0.012467 0.015852 0.023508 0.117178 -0.029626 4C 1s 0.005912 0.000362 0.000741 -0.001053 0.000027 -0.001810 4C 2s 0.000533 0.001347 0.006432 0.002219 -0.001200 0.006660 4C 3s 0.871138 -0.071802 -0.556355 -0.395334 0.109845 -0.807585 4C 4s -4.384252 0.326641 2.608754 1.905078 -0.510348 3.746486 4C 5s -0.538445 0.094088 0.478544 0.475517 -0.158559 1.260768 4C 1pz -0.064000 -0.001073 0.023341 0.030910 -0.009098 0.013296 4C 1px -0.006627 -0.006447 0.007320 -0.049235 0.016048 0.013463 4C 1py -0.033409 0.013672 0.013508 -0.003083 0.001949 0.008703 4C 2pz 0.387259 -0.096631 -0.140144 -0.214714 0.091789 0.067325 4C 2px 0.120430 -0.068897 -0.151026 0.538808 -0.184149 -0.258183 4C 2py 0.221731 -0.003670 -0.095154 0.102187 -0.044072 -0.038591 4C 3pz -0.025952 0.033162 0.681596 0.731168 -0.227839 1.771011 4C 3px 0.001183 0.035683 0.130408 -0.009845 0.006699 0.347170 4C 3py -0.053808 -0.021227 0.513204 0.456648 -0.131161 1.226688 4C 1dz2 0.042521 -0.021812 -0.014449 0.040877 -0.043280 -0.021964 4C 1dxz 0.081484 -0.014639 0.004861 -0.095233 0.075509 -0.006051 4C 1dyz -0.014523 0.012437 0.015920 0.021624 0.030367 0.018810 4C 1dx2y2 -0.119211 -0.011371 0.026832 0.033216 0.044743 0.054659 4C 1dxy -0.057126 0.000450 0.027655 -0.062943 -0.051739 0.057147 4C 2dz2 -0.374118 0.053104 0.363521 -0.151447 -0.029123 0.403676 4C 2dxz 0.020022 0.002876 -0.036707 0.540342 -0.060567 -0.218858 4C 2dyz -0.734450 0.070924 0.560884 0.351397 -0.003694 0.611874 4C 2dx2y2 -0.131678 -0.010935 -0.013975 0.112906 0.107528 0.129951 4C 2dxy -0.287558 0.011420 0.102422 0.464945 -0.344984 0.148311 4C 1f0 0.066516 0.003621 -0.083364 0.150109 -0.138263 -0.142765 4C 1f+1 0.116388 0.021871 -0.020649 -0.241787 0.153840 -0.065800 4C 1f-1 0.053682 -0.006966 -0.012123 0.058360 0.031455 -0.069768 4C 1f+2 -0.101489 -0.004931 0.066546 -0.061543 0.071356 0.157158 4C 1f-2 0.009176 -0.030035 0.056529 -0.256218 0.036665 0.096024 4C 1f+3 -0.014239 0.042476 0.051979 -0.200181 -0.032440 0.086493 4C 1f-3 0.086947 -0.040626 -0.050562 -0.086941 -0.000796 -0.085497 5C 1s 0.000429 -0.005725 0.001575 0.000733 0.000287 0.001454 5C 2s 0.001352 -0.000363 0.004948 -0.002107 0.001387 -0.008224 5C 3s -0.071893 -0.871949 -0.315191 0.285115 -0.078553 0.964090 5C 4s 0.327166 4.387583 1.468788 -1.324029 0.343594 -4.517661 5C 5s 0.092342 0.528350 0.085467 -0.379878 0.162026 -1.380788 5C 1pz 0.015435 0.031267 0.008328 0.003065 0.016225 -0.010054 5C 1px 0.002042 0.019477 0.009127 -0.021762 -0.053836 -0.010895 5C 1py 0.001343 -0.062074 -0.016762 0.003366 -0.009196 0.023963 5C 2pz -0.002441 -0.159859 -0.030063 -0.054247 -0.159669 -0.017054 5C 2px -0.031908 -0.232370 -0.065632 0.198298 0.611610 0.012411 5C 2py 0.124807 0.386343 0.189734 0.016465 0.127029 -0.093807 5C 3pz -0.030597 0.047573 0.130045 -0.339309 0.133159 -1.200947 5C 3px 0.019884 0.033135 0.083153 -0.286796 -0.078745 -0.771791 5C 3py -0.040993 -0.027660 -0.170606 0.579656 -0.182813 1.921967 5C 1dz2 0.019448 -0.067316 0.008897 -0.012256 0.041904 0.058614 5C 1dxz 0.006385 -0.075722 -0.013235 0.062661 -0.059620 0.002451 5C 1dyz -0.013613 -0.046773 -0.013529 -0.005132 -0.046977 0.044548 5C 1dx2y2 0.017689 0.108101 0.007264 -0.033856 -0.053954 -0.049052 5C 1dxy 0.005117 0.037215 -0.011394 0.083029 0.078286 -0.034224 5C 2dz2 -0.024678 -0.334087 -0.070543 -0.054472 -0.182252 0.401452 5C 2dxz 0.021697 -0.005015 0.050614 0.267985 0.231897 -0.102216 5C 2dyz -0.070772 -0.756785 -0.344378 0.294518 0.194000 0.807527 5C 2dx2y2 -0.047384 -0.184694 -0.175954 0.148806 0.338799 0.160792 5C 2dxy -0.036603 -0.257037 -0.206770 0.053888 -0.591978 0.238636 5C 1f0 -0.018871 -0.024581 -0.015085 -0.032458 0.092003 0.077871 5C 1f+1 -0.041833 -0.065788 -0.042432 0.080025 -0.063538 0.065817 5C 1f-1 -0.017121 0.001700 -0.028395 0.003245 -0.133625 -0.012743 5C 1f+2 0.036775 0.043040 -0.003923 -0.058354 -0.251366 -0.039670 5C 1f-2 0.000762 0.092646 0.016449 -0.048094 0.124279 -0.084763 5C 1f+3 -0.002673 -0.097174 0.002741 -0.120732 -0.233210 0.169784 5C 1f-3 -0.031619 0.116756 0.018595 -0.161675 -0.249491 -0.119947 6C 1s -0.000476 0.005615 0.001578 0.000745 0.000030 0.001393 6C 2s -0.001467 0.000198 0.004982 -0.002158 0.000666 -0.008322 6C 3s 0.077080 0.867855 -0.314786 0.296903 -0.034224 0.963841 6C 4s -0.347933 -4.360895 1.464905 -1.383486 0.140106 -4.512481 6C 5s -0.086608 -0.538758 0.085570 -0.389653 0.127039 -1.381572 6C 1pz 0.015460 0.028103 -0.006998 -0.003490 -0.015496 0.008814 6C 1px 0.002421 0.027855 -0.012460 0.022732 0.054062 0.015040 6C 1py 0.001104 -0.059684 0.015826 -0.003710 0.008282 -0.023008 6C 2pz -0.005389 -0.191543 0.028183 0.058138 0.157669 -0.003571 6C 2px -0.030175 -0.125460 0.061901 -0.180901 -0.618971 0.035225 6C 2py 0.131151 0.405745 -0.189232 -0.007897 -0.116750 0.104108 6C 3pz -0.031452 0.048203 -0.128335 0.339510 -0.129791 1.193289 6C 3px 0.019070 0.018230 -0.087721 0.289908 0.080788 0.793618 6C 3py -0.040157 -0.026068 0.167395 -0.571128 0.177673 -1.918994 6C 1dz2 -0.019971 0.069127 0.010203 -0.011713 0.042226 0.058102 6C 1dxz -0.005753 0.071067 -0.015074 0.062404 -0.059901 0.002879 6C 1dyz 0.013809 0.043292 -0.014370 -0.003835 -0.044056 0.044171 6C 1dx2y2 -0.017743 -0.111571 0.006229 -0.035525 -0.054170 -0.048201 6C 1dxy -0.004392 -0.031009 -0.010444 0.083217 0.078699 -0.033843 6C 2dz2 0.024065 0.351418 -0.069190 -0.052070 -0.168319 0.408718 6C 2dxz -0.019315 -0.023660 0.048971 0.261702 0.225843 -0.111610 6C 2dyz 0.073894 0.727856 -0.341601 0.305429 0.231773 0.798157 6C 2dx2y2 0.047530 0.149898 -0.171219 0.145459 0.358162 0.152488 6C 2dxy 0.045021 0.306653 -0.212492 0.062437 -0.573714 0.257924 6C 1f0 -0.016883 -0.016787 0.012279 0.031425 -0.094466 -0.072556 6C 1f+1 -0.043946 -0.071379 0.044228 -0.083256 0.060177 -0.067373 6C 1f-1 -0.019012 -0.001596 0.033431 -0.006427 0.132415 0.008555 6C 1f+2 0.035200 0.029964 0.011876 0.058189 0.252048 0.027142 6C 1f-2 0.002847 0.089909 -0.021286 0.048564 -0.121249 0.088644 6C 1f+3 -0.002089 -0.111559 0.003359 0.116373 0.228727 -0.180157 6C 1f-3 -0.031523 0.104026 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-0.038450 32O 2dxy -0.035927 -0.016053 -0.037374 0.050440 -0.046667 0.002448 32O 1f0 -0.000795 0.004774 0.078873 -0.006190 0.004697 -0.004159 32O 1f+1 0.001639 -0.001469 -0.051588 0.005019 -0.001029 -0.007456 32O 1f-1 -0.009372 0.006766 0.071929 0.008154 0.005462 0.025583 32O 1f+2 0.002892 -0.010075 -0.063225 -0.005805 -0.006422 0.010063 32O 1f-2 0.006086 -0.006174 0.024043 -0.030654 0.005608 -0.036852 32O 1f+3 -0.005568 -0.005052 -0.035238 0.001642 0.000340 0.004342 32O 1f-3 -0.000121 0.002716 -0.035448 0.013667 -0.000063 0.024222 33O 1s 0.000631 -0.000117 0.000205 0.000928 -0.000370 0.000640 33O 2s -0.000142 -0.000258 0.000200 0.002799 -0.001160 0.000335 33O 3s 0.061997 0.000436 0.019608 -0.053175 0.021981 0.068095 33O 4s -0.126434 -0.015320 0.058069 0.533828 -0.185711 -0.247455 33O 5s -1.539287 0.181290 -1.605460 -1.014768 0.291260 -1.982026 33O 1pz 0.053150 -0.012379 0.000919 0.000319 0.022288 0.005753 33O 1px -0.052788 -0.001221 -0.043182 -0.029471 0.022238 -0.039094 33O 1py 0.011985 0.014326 -0.020459 -0.024393 -0.025669 -0.005555 33O 2pz -0.361322 0.058652 -0.145464 0.073123 -0.115251 -0.298297 33O 2px 0.391498 -0.004281 0.268023 0.069083 -0.065950 0.406647 33O 2py -0.068179 -0.058373 0.030666 0.117698 0.087540 -0.045971 33O 3pz 0.130219 -0.035170 0.270896 0.244429 -0.181292 -0.056587 33O 3px 0.453108 -0.046578 0.489902 0.084027 -0.071838 0.869501 33O 3py 0.270300 -0.010094 0.378073 0.246057 0.042295 0.311767 33O 1dz2 0.082055 -0.063259 -0.044853 0.256519 -0.014572 -0.124390 33O 1dxz 0.155528 -0.008642 0.103118 0.061694 -0.106496 0.115713 33O 1dyz 0.420001 0.004531 0.244911 0.392676 -0.207015 0.109140 33O 1dx2y2 0.071740 -0.006866 0.129002 -0.135885 -0.057605 0.128536 33O 1dxy 0.293943 -0.065677 0.297771 0.110640 0.119179 0.200482 33O 2dz2 -0.055385 0.060134 0.025061 -0.098327 -0.081342 0.069606 33O 2dxz 0.027635 -0.007515 -0.016864 -0.034144 0.105082 0.047477 33O 2dyz -0.316718 -0.015206 -0.215329 -0.250038 0.189078 -0.137942 33O 2dx2y2 -0.162656 0.005619 -0.149937 -0.004066 0.104662 -0.183670 33O 2dxy -0.218248 0.067272 -0.246602 -0.190497 -0.126783 -0.137043 33O 1f0 0.005151 0.036129 0.003442 0.093006 -0.084549 0.011050 33O 1f+1 0.004188 -0.022677 -0.023138 -0.095940 0.119823 -0.014741 33O 1f-1 -0.022595 -0.005412 0.016517 0.038864 0.006347 0.022439 33O 1f+2 -0.040133 0.014025 -0.022854 -0.111068 0.025870 -0.016463 33O 1f-2 0.031672 0.036540 0.002048 -0.103209 -0.064387 0.021085 33O 1f+3 -0.033163 0.000642 -0.016490 -0.122422 0.062278 -0.002726 33O 1f-3 -0.040288 0.025516 -0.043054 -0.098246 -0.048148 0.000528 34O 1s -0.000201 -0.000835 0.000170 -0.000572 -0.000677 -0.000858 34O 2s -0.000643 -0.000384 0.000621 -0.001315 -0.002751 -0.001157 34O 3s 0.006918 -0.057393 -0.010511 0.007699 0.083040 -0.044573 34O 4s -0.034170 0.120706 0.178255 -0.148035 -0.597507 0.011136 34O 5s 0.128006 1.648107 -1.010534 0.732715 0.000015 2.486784 34O 1pz 0.015225 -0.003147 -0.014451 -0.020287 0.015620 0.036835 34O 1px 0.000299 -0.074183 0.025347 -0.021243 -0.002414 -0.046299 34O 1py 0.011570 0.023242 0.020083 -0.027425 -0.006754 -0.010563 34O 2pz -0.062558 0.007701 0.036508 0.073260 -0.081186 -0.119708 34O 2px 0.005443 0.541802 -0.133270 0.126627 -0.219931 0.501958 34O 2py -0.049357 -0.150257 -0.039004 0.100728 0.122249 -0.074983 34O 3pz -0.001840 -0.337076 0.256032 -0.035218 -0.005665 -0.576056 34O 3px 0.034339 0.361646 -0.034165 0.142556 -0.367216 0.700611 34O 3py 0.057065 0.383948 -0.364654 0.241582 0.064559 0.507678 34O 1dz2 0.036262 0.145143 -0.092748 0.100575 0.039822 0.051305 34O 1dxz 0.070288 0.105188 -0.095182 -0.167489 -0.176682 0.201874 34O 1dyz 0.029583 0.549072 -0.309564 0.173051 0.224048 0.401801 34O 1dx2y2 0.047040 0.162380 -0.056080 0.075752 0.175608 0.116344 34O 1dxy 0.025952 -0.041095 0.052118 -0.045916 0.300341 -0.046068 34O 2dz2 -0.025790 -0.200746 0.093037 -0.115815 -0.006248 -0.134781 34O 2dxz -0.073155 -0.110449 0.085193 0.152700 0.025343 -0.232083 34O 2dyz -0.018560 -0.404287 0.257987 -0.158219 -0.175408 -0.340479 34O 2dx2y2 -0.035110 0.035594 0.019317 0.022008 -0.122372 0.043507 34O 2dxy -0.033168 -0.008833 -0.047180 0.121038 -0.094178 -0.022173 34O 1f0 0.027763 0.034208 -0.036087 -0.021984 0.092978 0.098367 34O 1f+1 -0.004655 -0.045345 0.009168 -0.038751 -0.037775 -0.008221 34O 1f-1 0.023981 0.019565 -0.002486 -0.035641 -0.027542 0.007693 34O 1f+2 -0.034321 -0.008035 0.006553 0.036193 -0.123325 -0.066170 34O 1f-2 0.016466 -0.050199 0.022251 -0.035901 0.002514 0.018562 34O 1f+3 0.029592 -0.026343 0.020886 -0.110184 -0.113890 -0.036538 34O 1f-3 0.013164 0.011935 0.031428 -0.116290 -0.110897 -0.016376 35O 1s 0.000693 -0.000252 0.000329 -0.000421 0.000182 0.000883 35O 2s -0.000223 -0.000809 0.000721 -0.002481 0.000754 0.001469 35O 3s 0.068756 0.008902 -0.000931 0.095674 -0.026985 0.025791 35O 4s -0.166474 -0.039729 0.229012 -0.559386 0.163729 0.076247 35O 5s -1.678192 0.125602 -1.657070 -0.865119 0.245602 -1.948796 35O 1pz 0.015162 -0.009661 -0.032957 -0.004455 -0.019283 -0.025570 35O 1px 0.067293 -0.007593 0.040145 0.013174 -0.014950 0.036461 35O 1py 0.037279 0.014930 -0.004431 0.017538 0.029234 -0.001924 35O 2pz -0.095915 0.040648 0.082764 -0.083968 0.107023 0.057279 35O 2px -0.511375 0.037077 -0.243652 -0.335114 0.138210 -0.359081 35O 2py -0.267953 -0.058259 -0.047816 -0.239816 -0.061177 -0.106814 35O 3pz 0.449462 -0.064123 0.560117 0.222778 0.024310 0.498489 35O 3px -0.461169 0.025807 -0.287912 -0.524384 0.218719 -0.572298 35O 3py 0.107720 0.014427 0.240345 -0.109409 -0.084870 0.097894 35O 1dz2 0.291269 -0.063988 0.232891 -0.057047 0.061849 0.207468 35O 1dxz -0.260050 -0.002749 -0.215721 -0.315900 0.010490 -0.106574 35O 1dyz 0.445026 -0.046900 0.374723 -0.190860 -0.004576 0.286863 35O 1dx2y2 0.088122 -0.068674 0.076318 0.151902 -0.157018 -0.014250 35O 1dxy 0.037241 0.031541 0.029030 -0.055186 0.165118 0.000600 35O 2dz2 -0.120357 0.044246 -0.148898 0.072401 -0.047681 -0.092484 35O 2dxz 0.183900 0.010586 0.219035 0.128811 0.083311 0.148328 35O 2dyz -0.334574 0.037510 -0.295971 0.085283 0.042736 -0.224452 35O 2dx2y2 -0.186368 0.071928 -0.137092 -0.092553 0.171237 -0.119914 35O 2dxy -0.148423 -0.038253 -0.061964 -0.075666 -0.159999 -0.077044 35O 1f0 0.002735 0.001529 -0.056186 0.071386 -0.069937 -0.075167 35O 1f+1 0.000995 0.016206 0.019570 -0.059618 0.031140 0.053782 35O 1f-1 0.026421 0.016707 0.031654 0.019871 0.036882 0.027791 35O 1f+2 0.034144 0.025314 0.062770 -0.061701 0.083325 0.061743 35O 1f-2 -0.035845 0.013773 0.037926 -0.063076 0.063701 0.078185 35O 1f+3 0.029680 -0.052859 0.072542 -0.120763 -0.088015 0.091962 35O 1f-3 0.052809 0.007136 0.022415 -0.021113 0.054583 0.023623 696 697 698 699 700 701 6.80563 6.81393 6.81485 6.82459 6.85874 6.87478 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.001076 -0.000341 -0.000274 0.000572 0.001558 0.015336 0Cu 2s 0.002456 -0.000615 -0.000401 0.001301 0.003173 0.031677 0Cu 3s 0.018940 -0.005732 -0.004454 0.010050 0.026820 0.264729 0Cu 4s -0.041414 0.011037 0.007977 -0.022852 -0.054117 -0.533810 0Cu 5s 0.151942 -0.028626 -0.003171 0.125191 0.167882 1.520880 0Cu 6s -0.030624 0.012492 0.039494 -0.038139 0.019626 0.039965 0Cu 1pz -0.000023 0.000936 -0.000489 0.000359 -0.000012 -0.001746 0Cu 1px -0.000180 0.000053 0.000312 0.000243 0.000125 0.004938 0Cu 1py -0.000161 -0.000148 -0.000589 -0.000111 0.000053 0.000914 0Cu 2pz 0.000170 -0.004883 0.002451 -0.001369 0.000083 0.008072 0Cu 2px 0.000693 -0.000421 -0.001376 -0.001394 -0.000669 -0.023027 0Cu 2py 0.000478 0.001016 0.003392 0.000336 -0.000261 -0.004162 0Cu 3pz -0.001114 0.023371 -0.011172 0.001331 -0.000536 -0.024004 0Cu 3px -0.000751 0.004664 0.003598 0.006318 0.002797 0.069747 0Cu 3py 0.001083 -0.008086 -0.020246 0.000677 0.000781 0.011151 0Cu 1dz2 0.000938 0.006060 -0.004218 -0.024549 0.000747 0.006153 0Cu 1dxz 0.001212 -0.010832 0.007540 -0.010493 0.001186 0.006935 0Cu 1dyz -0.000317 -0.003074 -0.003867 0.011225 0.000207 0.004456 0Cu 1dx2y2 -0.000915 -0.005185 -0.003345 -0.018445 -0.001066 -0.009830 0Cu 1dxy -0.000832 0.006183 0.011176 -0.004336 -0.000381 -0.002942 0Cu 2dz2 -0.002971 -0.014387 0.010855 0.072842 -0.003692 -0.033217 0Cu 2dxz -0.004833 0.027540 -0.018536 0.029902 -0.004948 -0.036224 0Cu 2dyz 0.002752 0.007457 0.010945 -0.033274 -0.001365 -0.022426 0Cu 2dx2y2 0.004794 0.011572 0.008764 0.057183 0.005380 0.051600 0Cu 2dxy 0.003879 -0.015319 -0.026802 0.013796 0.002082 0.015642 0Cu 3dz2 0.006565 0.016543 -0.017690 -0.129011 0.015781 0.151386 0Cu 3dxz 0.021620 -0.041963 0.026242 -0.046072 0.019707 0.163357 0Cu 3dyz -0.022590 -0.009600 -0.023558 0.063930 0.006434 0.097029 0Cu 3dx2y2 -0.028460 -0.008914 -0.014177 -0.118937 -0.025602 -0.236624 0Cu 3dxy -0.021737 0.022526 0.030603 -0.032385 -0.010135 -0.074406 0Cu 4pz 0.006463 -0.318759 0.175089 -0.003159 0.006955 0.125117 0Cu 4px -0.001208 -0.116181 -0.024395 -0.041491 -0.020196 -0.337484 0Cu 4py -0.006641 0.158159 0.329773 -0.003870 0.002507 -0.022452 0Cu 4dz2 0.007697 -0.117461 0.016656 -0.006555 0.014854 0.110337 0Cu 4dxz -0.006448 0.098118 -0.100875 0.014879 0.011904 0.113320 0Cu 4dyz 0.043998 -0.070918 0.031323 -0.050479 0.023874 0.133703 0Cu 4dx2y2 0.016309 0.082749 0.090284 -0.041212 -0.015892 -0.142396 0Cu 4dxy 0.020902 -0.081893 -0.099127 -0.055347 0.000268 0.001399 0Cu 1f0 -0.001505 0.004569 0.009738 0.000133 0.001248 0.013536 0Cu 1f+1 0.000103 -0.011862 0.008313 -0.001690 -0.001049 -0.011899 0Cu 1f-1 -0.002759 -0.006796 0.019605 -0.002154 -0.000285 0.001446 0Cu 1f+2 -0.002824 0.021015 -0.008487 -0.002287 -0.001180 -0.012639 0Cu 1f-2 0.000202 0.012025 0.016544 -0.000120 -0.000677 -0.008698 0Cu 1f+3 -0.000278 -0.016580 -0.007870 0.003678 -0.001809 -0.016962 0Cu 1f-3 -0.002944 0.007201 0.013859 0.001463 -0.001028 -0.010832 1Cu 1s 0.000994 0.000373 0.000271 0.000563 -0.001597 -0.015700 1Cu 2s 0.002261 0.000705 0.000415 0.001275 -0.003216 -0.032467 1Cu 3s 0.017482 0.006333 0.004429 0.009888 -0.027430 -0.271069 1Cu 4s -0.038258 -0.012536 -0.008154 -0.022463 0.055029 0.547875 1Cu 5s 0.141890 0.036674 0.003204 0.124392 -0.170827 -1.580211 1Cu 6s -0.034044 -0.014659 -0.037698 -0.038870 -0.018051 -0.024143 1Cu 1pz 0.000045 0.000792 -0.000362 -0.000352 -0.000028 -0.001739 1Cu 1px 0.000101 -0.000059 0.000294 -0.000265 0.000161 0.004891 1Cu 1py 0.000162 -0.000059 -0.000422 0.000122 0.000046 0.000943 1Cu 2pz -0.000270 -0.003974 0.001683 0.001349 0.000150 0.008078 1Cu 2px -0.000338 0.000227 -0.001286 0.001485 -0.000831 -0.022871 1Cu 2py -0.000482 0.000388 0.002360 -0.000398 -0.000254 -0.004317 1Cu 3pz 0.001368 0.018677 -0.007349 -0.001351 -0.000653 -0.024453 1Cu 3px -0.000186 0.001627 0.003320 -0.006497 0.003227 0.069980 1Cu 3py -0.001152 -0.004332 -0.015106 -0.000328 0.001026 0.011790 1Cu 1dz2 0.000890 -0.006249 0.004190 -0.023689 -0.000597 -0.006539 1Cu 1dxz 0.001073 0.011069 -0.007982 -0.010152 -0.001197 -0.007584 1Cu 1dyz -0.000255 0.003538 0.004062 0.010731 -0.000288 -0.004429 1Cu 1dx2y2 -0.000843 0.005205 0.003098 -0.017698 0.001369 0.010681 1Cu 1dxy -0.000859 -0.006646 -0.011573 -0.003955 0.000515 0.003359 1Cu 2dz2 -0.002739 0.014845 -0.010888 0.070257 0.003211 0.034697 1Cu 2dxz -0.004264 -0.028387 0.019888 0.028894 0.004935 0.038216 1Cu 2dyz 0.002478 -0.009248 -0.011628 -0.031504 0.001566 0.022927 1Cu 2dx2y2 0.004335 -0.011672 -0.007939 0.054725 -0.006194 -0.054208 1Cu 2dxy 0.003747 0.016716 0.028132 0.012779 -0.002429 -0.016662 1Cu 3dz2 0.005499 -0.016325 0.019284 -0.124631 -0.014777 -0.159762 1Cu 3dxz 0.019490 0.045281 -0.029525 -0.044576 -0.019511 -0.171033 1Cu 3dyz -0.021761 0.016963 0.026134 0.059832 -0.006730 -0.104435 1Cu 3dx2y2 -0.026190 0.009352 0.012069 -0.113583 0.026734 0.247067 1Cu 3dxy -0.020526 -0.025250 -0.034723 -0.030695 0.010566 0.076448 1Cu 4pz -0.006703 -0.285036 0.149202 0.003158 0.007277 0.129294 1Cu 4px 0.003884 -0.096059 -0.024422 0.042681 -0.022765 -0.339248 1Cu 4py 0.009349 0.129551 0.293431 -0.001519 0.000450 -0.026244 1Cu 4dz2 0.006918 0.113084 -0.017142 -0.013377 -0.014711 -0.103350 1Cu 4dxz -0.007749 -0.095578 0.100328 0.012762 -0.012872 -0.114184 1Cu 4dyz 0.044847 0.056236 -0.031836 -0.053916 -0.023040 -0.120241 1Cu 4dx2y2 0.017739 -0.086295 -0.087029 -0.041567 0.017602 0.140704 1Cu 4dxy 0.023065 0.078504 0.099709 -0.058769 0.000886 0.002979 1Cu 1f0 0.001778 0.003051 0.009180 -0.000152 0.001070 0.014594 1Cu 1f+1 -0.000102 -0.011131 0.007826 0.001654 -0.001094 -0.012868 1Cu 1f-1 0.002970 -0.007195 0.017268 0.002024 -0.000584 0.001760 1Cu 1f+2 0.002840 0.018791 -0.007492 0.002334 -0.001193 -0.013806 1Cu 1f-2 -0.000054 0.010700 0.015587 -0.000291 -0.000905 -0.009924 1Cu 1f+3 0.000116 -0.014871 -0.007887 -0.003455 -0.001739 -0.018088 1Cu 1f-3 0.003073 0.006238 0.012935 -0.001579 -0.001128 -0.011404 2C 1s 0.001759 0.002563 0.000060 -0.001181 -0.000137 -0.000043 2C 2s 0.001401 0.001867 0.000476 -0.000984 -0.000144 -0.000030 2C 3s 0.012475 0.042965 -0.050827 -0.007602 -0.002452 -0.000123 2C 4s -0.097322 -0.256138 0.273985 0.035928 0.022952 0.013454 2C 5s -0.286761 0.095911 -0.597875 0.315695 0.010164 0.005428 2C 1pz 0.000757 0.004361 -0.006012 -0.005761 -0.001741 -0.001451 2C 1px 0.001250 0.003422 -0.001518 -0.004458 0.004644 0.006267 2C 1py -0.000229 -0.005596 -0.002960 0.012676 0.001380 0.000701 2C 2pz 0.033849 -0.048910 0.232518 -0.031262 0.047504 0.040631 2C 2px -0.000363 -0.013101 0.053169 0.010699 -0.101582 -0.098777 2C 2py -0.011925 -0.014052 0.101160 -0.116700 -0.017144 -0.008709 2C 3pz -0.040536 0.025711 -0.117273 0.051331 0.028365 -0.002510 2C 3px -0.007772 0.003776 -0.044095 -0.003780 -0.063864 0.009350 2C 3py -0.047256 -0.012782 -0.037335 0.094483 -0.018017 0.008048 2C 1dz2 0.003357 0.004591 0.009435 -0.010942 -0.000815 0.037091 2C 1dxz 0.002541 0.006650 0.010144 -0.010346 0.001663 -0.063189 2C 1dyz 0.001197 -0.005958 0.007206 0.003964 0.006194 0.004489 2C 1dx2y2 -0.000374 0.005459 -0.005073 0.000238 0.007221 0.001679 2C 1dxy -0.001453 0.001187 0.002012 0.001227 -0.015841 -0.055103 2C 2dz2 0.033466 0.017145 0.046074 -0.013467 0.016126 0.080845 2C 2dxz 0.010636 0.024654 0.003385 -0.017081 -0.018786 -0.136951 2C 2dyz 0.005152 -0.028293 0.104641 -0.035084 -0.040892 0.021118 2C 2dx2y2 0.002826 -0.007745 -0.009809 0.030197 -0.065933 0.009282 2C 2dxy 0.009910 -0.011487 0.035582 0.009251 0.111953 -0.139111 2C 1f0 0.002531 -0.002493 0.001493 0.002577 -0.004872 0.092086 2C 1f+1 0.006941 0.005769 0.018457 -0.005152 0.003794 -0.088910 2C 1f-1 -0.006047 -0.016557 0.007187 0.006496 0.007508 0.024530 2C 1f+2 0.003529 0.012561 -0.012338 -0.002266 0.002824 -0.036162 2C 1f-2 -0.018024 -0.022580 -0.003235 0.015367 -0.009387 -0.100261 2C 1f+3 0.016350 0.024832 0.011195 -0.019685 -0.010256 -0.034715 2C 1f-3 -0.019244 -0.031105 -0.002282 0.020616 -0.000030 0.018932 3C 1s 0.002006 -0.000038 0.002484 0.001326 0.000063 0.000071 3C 2s 0.001552 -0.000498 0.001793 0.001046 0.000082 0.000150 3C 3s 0.025581 0.053035 0.044688 0.015548 0.001656 -0.003877 3C 4s -0.178704 -0.283161 -0.259156 -0.089965 -0.018514 0.023656 3C 5s -0.109325 0.588328 0.089743 -0.310783 -0.003125 0.009247 3C 1pz 0.000732 0.002860 -0.005515 -0.011773 -0.002146 -0.001944 3C 1px -0.000478 0.002602 -0.001031 -0.003735 0.004566 0.004247 3C 1py -0.002202 -0.006052 -0.005563 -0.008314 0.000453 0.002284 3C 2pz -0.047826 -0.087983 -0.014823 0.081423 0.032715 0.030259 3C 2px -0.010196 -0.083008 -0.010144 0.043115 -0.102845 -0.066509 3C 2py 0.028948 0.231549 0.052223 0.017926 -0.003832 -0.031432 3C 3pz -0.022291 0.029909 -0.009266 -0.091347 0.033715 0.000675 3C 3px -0.012600 0.025153 -0.011239 -0.040888 -0.065605 -0.000046 3C 3py 0.005283 -0.119555 -0.025949 0.039910 -0.003393 -0.006623 3C 1dz2 -0.001074 0.002479 -0.005939 -0.005915 0.008440 0.021833 3C 1dxz 0.000694 -0.004846 -0.004098 0.000916 -0.014091 -0.028271 3C 1dyz 0.002305 0.004871 0.005346 0.007116 -0.001452 -0.022299 3C 1dx2y2 -0.000128 0.012429 -0.006016 -0.010589 -0.001876 -0.032380 3C 1dxy -0.000882 0.007247 0.002610 -0.002016 -0.005807 0.046580 3C 2dz2 -0.020672 0.027665 0.002333 0.012021 -0.074880 0.066186 3C 2dxz -0.005329 -0.022957 -0.001764 0.029332 0.100316 -0.087553 3C 2dyz 0.021153 0.097130 0.029263 -0.006887 0.012973 -0.058815 3C 2dx2y2 -0.011365 0.023252 -0.033104 -0.015670 0.026127 -0.086488 3C 2dxy -0.004911 0.057994 0.008074 -0.017213 0.045499 0.093656 3C 1f0 -0.003016 0.005989 -0.005419 -0.006548 0.007119 -0.006054 3C 1f+1 -0.022796 0.004752 -0.032663 -0.023341 -0.006288 0.015024 3C 1f-1 -0.001704 0.006267 -0.006293 -0.006886 -0.005043 -0.031791 3C 1f+2 0.022679 -0.004285 0.027677 0.020952 -0.004819 -0.061693 3C 1f-2 0.003217 0.013605 0.011213 0.002154 0.008219 0.043183 3C 1f+3 -0.005209 -0.011079 -0.018210 -0.006354 0.008496 -0.075744 3C 1f-3 -0.005905 0.014836 -0.012957 -0.004250 0.000423 -0.077180 4C 1s -0.000053 0.000618 -0.001627 -0.000579 -0.000129 0.000796 4C 2s -0.000746 0.002854 -0.006819 -0.000909 -0.000543 0.002513 4C 3s 0.008144 -0.155486 0.286978 -0.036349 0.007663 -0.016813 4C 4s -0.046585 0.673519 -1.278370 0.263108 -0.008775 -0.030513 4C 5s 0.079930 0.100074 0.097080 0.033129 -0.011411 -0.033499 4C 1pz 0.008296 0.001054 0.008228 -0.000731 -0.000557 -0.004257 4C 1px 0.006356 -0.003587 0.011461 -0.002319 0.002395 -0.005247 4C 1py -0.004927 -0.010240 0.005345 0.014657 0.000683 -0.004890 4C 2pz 0.226881 0.389037 0.070827 -0.214184 0.020265 0.088240 4C 2px 0.156313 0.240713 0.083680 -0.187759 -0.032804 -0.282953 4C 2py -0.395025 -0.447442 -0.307443 0.370821 0.003281 -0.082451 4C 3pz -0.125452 0.201823 -0.492413 0.331670 -0.000466 0.051702 4C 3px -0.002984 0.096838 -0.043133 0.064534 -0.006818 -0.209276 4C 3py -0.119073 0.102733 -0.359556 0.131676 0.003662 -0.055619 4C 1dz2 0.051221 0.075632 0.026621 -0.075183 -0.056748 -0.056309 4C 1dxz 0.030850 0.028880 0.011940 -0.034060 0.082276 0.107649 4C 1dyz -0.028001 -0.030339 -0.032395 0.041087 0.059447 -0.007557 4C 1dx2y2 0.044799 0.052087 0.022593 -0.038741 0.080895 -0.000523 4C 1dxy -0.001103 0.003431 -0.004996 -0.005878 -0.110469 0.083282 4C 2dz2 0.193045 0.251373 0.048423 -0.080789 -0.138339 0.092062 4C 2dxz 0.098747 0.098946 0.057844 -0.045238 0.174844 -0.182432 4C 2dyz -0.087825 -0.052930 -0.218587 0.096260 0.156505 -0.031898 4C 2dx2y2 0.131982 0.208441 0.023177 -0.040311 0.223993 -0.012077 4C 2dxy -0.013575 0.067296 -0.078693 -0.006238 -0.337833 -0.086709 4C 1f0 0.009442 0.009299 0.041090 -0.012050 -0.147052 -0.240810 4C 1f+1 -0.061227 -0.132851 -0.012232 0.090606 0.141779 0.234926 4C 1f-1 0.024376 0.022417 0.023529 -0.012822 0.067644 -0.095676 4C 1f+2 0.071932 0.106530 0.005289 -0.049582 0.074895 0.131005 4C 1f-2 0.124440 0.164145 0.066277 -0.130467 -0.045274 0.327996 4C 1f+3 -0.143799 -0.192161 -0.102283 0.152452 -0.114683 0.216646 4C 1f-3 0.115816 0.138160 0.113266 -0.142377 -0.040976 0.025556 5C 1s -0.000493 0.001861 0.000055 -0.000751 0.000312 -0.000941 5C 2s -0.000672 0.007345 0.001681 -0.001371 0.000617 -0.002211 5C 3s -0.059599 -0.296424 -0.146602 -0.002865 -0.003936 0.014811 5C 4s 0.293763 1.307272 0.675632 0.037936 -0.003884 0.022739 5C 5s 0.213829 -0.094222 0.085301 0.000960 -0.005551 0.009298 5C 1pz -0.004399 -0.005386 -0.006505 -0.008978 -0.000740 -0.000758 5C 1px -0.000633 0.002665 -0.005499 -0.010673 0.002773 0.010381 5C 1py -0.011238 0.013352 -0.003374 -0.008297 0.000804 -0.002228 5C 2pz -0.371856 0.315691 -0.453074 -0.362559 0.007712 0.045539 5C 2px -0.057034 0.041533 -0.105505 -0.034724 -0.005842 -0.063278 5C 2py -0.265219 0.083875 -0.445351 -0.303820 0.025145 -0.034359 5C 3pz 0.021284 0.324426 0.070530 -0.086202 -0.010658 0.039186 5C 3px 0.013009 0.187548 0.069510 -0.105273 0.007200 -0.063773 5C 3py -0.101501 -0.464032 -0.203825 0.291872 0.000772 -0.038208 5C 1dz2 -0.054600 0.027052 -0.076676 -0.071203 0.071180 -0.044441 5C 1dxz -0.033805 0.019667 -0.036152 -0.041360 -0.116257 0.058443 5C 1dyz 0.024845 -0.032028 0.030634 0.033628 0.010037 0.039906 5C 1dx2y2 -0.032575 0.018463 -0.046569 -0.047499 0.004321 0.064252 5C 1dxy -0.002608 -0.003145 -0.007812 -0.007305 -0.112590 -0.073233 5C 2dz2 -0.209719 0.025241 -0.280988 -0.098723 0.206707 0.004675 5C 2dxz -0.085202 0.023321 -0.135414 -0.038798 -0.330477 -0.000612 5C 2dyz 0.051812 -0.241146 0.041991 0.065611 0.006850 -0.045144 5C 2dx2y2 -0.132868 0.052693 -0.156199 -0.051653 -0.019643 -0.046112 5C 2dxy -0.063722 -0.013641 -0.033069 -0.053485 -0.281693 0.148453 5C 1f0 0.056097 -0.058362 0.069749 0.073838 0.108055 -0.073808 5C 1f+1 0.106480 -0.105670 0.156935 0.139681 -0.111710 0.023431 5C 1f-1 0.102634 -0.069378 0.150834 0.099269 -0.067297 0.119087 5C 1f+2 -0.133425 0.090581 -0.169468 -0.147886 -0.027893 0.227720 5C 1f-2 0.041182 0.013112 0.053598 0.028777 0.063941 -0.129337 5C 1f+3 -0.007922 -0.037349 -0.011616 -0.003315 0.165418 0.182324 5C 1f-3 0.099173 -0.022088 0.173284 0.123289 0.069322 0.222879 6C 1s -0.000529 -0.001949 -0.000046 -0.000792 -0.000214 0.000762 6C 2s -0.000751 -0.007590 -0.001692 -0.001411 -0.000381 0.002022 6C 3s -0.057561 0.301592 0.148653 -0.005852 0.002792 -0.011120 6C 4s 0.286238 -1.323723 -0.685131 0.055563 0.002710 -0.039284 6C 5s 0.213284 0.080390 -0.085356 0.000396 -0.002197 -0.010318 6C 1pz 0.004269 -0.005867 -0.006627 0.008886 -0.001178 -0.000357 6C 1px 0.000962 0.003671 -0.004878 0.011108 0.002709 0.010562 6C 1py 0.011289 0.013979 -0.003222 0.008486 0.000108 -0.002839 6C 2pz 0.369426 0.312742 -0.450243 0.363272 -0.019626 0.042419 6C 2px 0.052965 0.059690 -0.101423 0.040272 -0.008480 -0.063843 6C 2py 0.264471 0.091724 -0.443319 0.311204 -0.000753 -0.024667 6C 3pz -0.021601 0.336799 0.071175 0.082118 -0.017223 0.030666 6C 3px -0.013082 0.197092 0.070782 0.102866 0.002117 -0.067913 6C 3py 0.101025 -0.485915 -0.207248 -0.284998 0.011714 -0.022875 6C 1dz2 -0.059102 -0.030747 0.078185 -0.075235 -0.065920 0.043075 6C 1dxz -0.025423 -0.015825 0.032281 -0.036578 0.118958 -0.059894 6C 1dyz 0.024034 0.034176 -0.029443 0.033438 -0.011644 -0.039058 6C 1dx2y2 -0.032429 -0.015635 0.046525 -0.047505 -0.002148 -0.062323 6C 1dxy 0.005120 0.000561 0.003437 -0.002944 0.112524 0.073946 6C 2dz2 -0.222348 -0.022747 0.289153 -0.110055 -0.192480 -0.005289 6C 2dxz -0.061158 -0.026240 0.122639 -0.027111 0.337155 -0.007651 6C 2dyz 0.052444 0.237632 -0.041173 0.063239 -0.014046 0.055081 6C 2dx2y2 -0.128833 -0.062292 0.153633 -0.052759 0.025062 0.059545 6C 2dxy -0.044938 0.035218 0.026161 -0.039040 0.283001 -0.138401 6C 1f0 -0.048893 -0.053902 0.067344 -0.070000 0.112250 -0.074430 6C 1f+1 -0.112358 -0.109639 0.157445 -0.144505 -0.102289 0.023216 6C 1f-1 -0.106295 -0.078345 0.150781 -0.104351 -0.059198 0.117226 6C 1f+2 0.131193 0.077882 -0.170474 0.146443 -0.039286 0.226045 6C 1f-2 -0.035719 0.021954 0.052212 -0.024985 0.066574 -0.130008 6C 1f+3 0.020397 -0.047990 -0.020442 0.009226 0.164220 0.181796 6C 1f-3 -0.092488 -0.036163 0.167314 -0.124225 0.077701 0.221316 7C 1s -0.000021 -0.000647 0.001602 -0.000605 0.000224 -0.000891 7C 2s -0.000632 -0.002830 0.006750 -0.001007 0.000762 -0.002717 7C 3s 0.005773 0.147775 -0.288179 -0.033875 -0.008381 0.036940 7C 4s -0.038470 -0.635156 1.288682 0.253036 0.005507 -0.074478 7C 5s 0.077616 -0.081239 -0.094042 0.035310 0.002273 -0.009798 7C 1pz -0.008521 0.000909 0.008500 0.000832 -0.000212 -0.003483 7C 1px -0.005393 -0.003143 0.010123 0.001684 0.002585 -0.005587 7C 1py 0.005185 -0.010246 0.004773 -0.014743 0.000340 -0.004645 7C 2pz -0.224387 0.387113 0.075942 0.209508 0.042740 0.087700 7C 2px -0.154616 0.240904 0.080306 0.179028 -0.022182 -0.281182 7C 2py 0.394926 -0.453351 -0.315634 -0.364492 -0.017059 -0.079470 7C 3pz 0.121418 0.177599 -0.496772 -0.326659 -0.003630 0.087734 7C 3px 0.000899 0.092964 -0.041956 -0.064819 -0.007527 -0.203535 7C 3py 0.115572 0.087427 -0.359935 -0.127545 0.002289 -0.030462 7C 1dz2 0.054596 -0.077786 -0.026304 -0.074872 0.053732 0.055678 7C 1dxz 0.025872 -0.027235 -0.015502 -0.032709 -0.083310 -0.107691 7C 1dyz -0.031945 0.032488 0.034362 0.041943 -0.058118 0.005829 7C 1dx2y2 0.039113 -0.049828 -0.021973 -0.035972 -0.084561 0.001456 7C 1dxy 0.006700 -0.005804 -0.000113 -0.009266 0.109751 -0.083890 7C 2dz2 0.202652 -0.252855 -0.058047 -0.083566 0.129170 -0.107621 7C 2dxz 0.086211 -0.096153 -0.044873 -0.036933 -0.175800 0.175005 7C 2dyz -0.096724 0.063653 0.224071 0.096663 -0.150212 0.007043 7C 2dx2y2 0.116037 -0.200277 -0.019586 -0.031261 -0.235490 0.017582 7C 2dxy 0.009013 -0.074180 0.081198 -0.012909 0.336374 0.078710 7C 1f0 -0.018092 0.014787 0.033247 0.011887 -0.146833 -0.242502 7C 1f+1 0.069358 -0.136455 -0.005291 -0.089236 0.137152 0.232019 7C 1f-1 -0.018772 0.021164 0.018399 0.009456 0.069428 -0.094257 7C 1f+2 -0.066593 0.102705 0.009577 0.047461 0.080169 0.130781 7C 1f-2 -0.128971 0.164591 0.083031 0.132932 -0.036820 0.328573 7C 1f+3 0.135315 -0.193337 -0.095079 -0.145443 -0.122885 0.217235 7C 1f-3 -0.117275 0.140083 0.116046 0.139815 -0.034607 0.023817 8C 1s 0.001993 0.000035 -0.002489 0.001353 -0.000181 -0.000100 8C 2s 0.001546 0.000496 -0.001792 0.001059 -0.000183 -0.000118 8C 3s 0.024810 -0.053576 -0.045091 0.016355 -0.001826 0.001758 8C 4s -0.173604 0.287570 0.261249 -0.093426 0.020392 -0.003574 8C 5s -0.109605 -0.606553 -0.093343 -0.303826 0.024904 0.010311 8C 1pz -0.000880 0.003198 -0.005200 0.011715 -0.002305 -0.001605 8C 1px 0.000878 0.001885 -0.001390 0.003943 0.004467 0.004415 8C 1py 0.002159 -0.006277 -0.005576 0.008413 0.000425 0.001755 8C 2pz 0.049008 -0.092897 -0.018286 -0.079654 0.034300 0.020431 8C 2px 0.001583 -0.077453 -0.005598 -0.047211 -0.101019 -0.072247 8C 2py -0.027384 0.237745 0.054143 -0.019594 -0.009057 -0.015751 8C 3pz 0.024315 0.031995 -0.009221 0.091685 0.028971 -0.003845 8C 3px 0.007536 0.028705 -0.007943 0.039421 -0.067845 -0.003171 8C 3py -0.005504 -0.122721 -0.026193 -0.038233 -0.001427 -0.002783 8C 1dz2 -0.001646 -0.001265 0.006372 -0.005965 -0.008117 -0.021619 8C 1dxz 0.001723 0.003249 0.003427 0.000975 0.013893 0.028467 8C 1dyz 0.002361 -0.006288 -0.005641 0.007063 0.001338 0.022039 8C 1dx2y2 0.000066 -0.014623 0.005449 -0.010879 0.002263 0.031884 8C 1dxy -0.000684 -0.004563 -0.002406 -0.001410 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-0.025691 0.076961 33O 1f+2 0.015995 -0.013072 -0.011420 -0.007077 -0.016242 -0.106595 33O 1f-2 0.133958 -0.161690 -0.103761 -0.129896 0.121544 -0.138988 33O 1f+3 -0.026957 0.037228 -0.000463 0.002311 -0.033063 -0.128337 33O 1f-3 0.103010 -0.130261 -0.075200 -0.108721 0.113249 -0.073964 34O 1s -0.000228 -0.002277 -0.000817 -0.000198 0.000126 0.001119 34O 2s -0.000752 -0.006718 -0.002297 -0.000752 0.000498 0.003602 34O 3s 0.013101 0.063350 0.017296 0.012888 -0.005797 -0.026448 34O 4s -0.029801 -0.179077 -0.048747 -0.048136 0.001323 -0.127529 34O 5s -0.170486 0.943439 0.435489 0.020908 0.030411 0.369695 34O 1pz 0.028820 0.022038 -0.041385 0.026219 -0.042381 0.031465 34O 1px 0.011437 -0.005206 -0.013982 0.007079 -0.010888 -0.013042 34O 1py 0.022553 0.013144 -0.030861 0.022619 -0.035184 -0.022394 34O 2pz -0.117540 -0.081403 0.180815 -0.133780 0.172059 -0.141028 34O 2px -0.071813 0.115318 0.114921 -0.052821 0.047174 0.031304 34O 2py -0.078923 -0.101542 0.111295 -0.105369 0.148023 0.117750 34O 3pz -0.112939 -0.258455 0.038841 -0.016585 0.151555 -0.160144 34O 3px -0.072571 0.163044 0.107051 0.026601 0.004029 -0.164804 34O 3py -0.163228 0.178567 0.225316 -0.049729 0.162086 0.224196 34O 1dz2 -0.151044 -0.041191 0.098783 0.059012 0.026142 0.010159 34O 1dxz 0.256826 0.215511 -0.360031 0.290689 -0.311022 -0.045748 34O 1dyz -0.045094 0.027120 0.092981 -0.107461 0.080903 0.143931 34O 1dx2y2 0.025523 0.065648 -0.062389 0.135405 -0.081840 0.160114 34O 1dxy 0.220245 0.082650 -0.273706 0.194179 -0.199452 0.151439 34O 2dz2 0.130269 0.011342 -0.091863 -0.048352 -0.035912 -0.014848 34O 2dxz -0.303008 -0.250148 0.421571 -0.343109 0.372842 -0.087186 34O 2dyz 0.064370 -0.005829 -0.115209 0.119244 -0.095558 -0.114130 34O 2dx2y2 -0.067161 -0.044305 0.127167 -0.158702 0.119423 -0.071583 34O 2dxy -0.235010 -0.118951 0.315412 -0.229067 0.268268 -0.013845 34O 1f0 0.088601 0.068846 -0.125990 0.107502 -0.115970 0.099939 34O 1f+1 0.028073 0.019373 -0.026522 0.012540 -0.037918 -0.026389 34O 1f-1 0.036798 0.015616 -0.054569 0.022346 -0.020353 -0.036946 34O 1f+2 -0.115309 -0.089854 0.147365 -0.120442 0.131833 -0.121544 34O 1f-2 0.057662 0.040580 -0.079611 0.062885 -0.059762 0.045949 34O 1f+3 0.069405 0.046042 -0.108417 0.089721 -0.103420 -0.118553 34O 1f-3 0.081671 0.035558 -0.130782 0.095700 -0.134402 -0.100619 35O 1s -0.000202 -0.000836 0.002110 0.000040 0.000223 0.000621 35O 2s -0.000537 -0.002412 0.006092 0.000002 0.000864 0.002070 35O 3s 0.003390 0.017722 -0.053315 0.002189 -0.009618 -0.003960 35O 4s 0.009719 -0.034436 0.137790 0.008239 0.008738 -0.206882 35O 5s 0.007160 0.431199 -0.917585 -0.186255 0.029360 0.282977 35O 1pz -0.020940 0.026956 0.007124 0.012827 0.032711 0.040611 35O 1px -0.010909 0.014954 0.016061 0.016251 0.014026 -0.007677 35O 1py 0.033835 -0.045185 -0.020024 -0.022829 -0.045462 0.027308 35O 2pz 0.083505 -0.093749 -0.066223 -0.070250 -0.140288 -0.208707 35O 2px 0.053797 -0.008148 -0.165909 -0.083788 -0.057323 0.012695 35O 2py -0.132052 0.227345 0.025844 0.115376 0.184259 -0.140198 35O 3pz 0.106193 -0.199682 0.250058 0.037201 -0.142371 -0.289509 35O 3px 0.088320 0.093600 -0.247180 -0.052447 -0.102839 -0.239024 35O 3py -0.153005 0.122792 0.163942 0.021525 0.139721 -0.290384 35O 1dz2 0.078872 -0.036053 0.039784 0.114144 0.019616 -0.186727 35O 1dxz -0.157139 0.245548 0.035208 0.159543 0.177440 -0.098435 35O 1dyz -0.100312 0.088811 0.076951 0.008364 0.032770 -0.240823 35O 1dx2y2 -0.188402 0.267709 0.136133 0.244922 0.259122 0.149867 35O 1dxy 0.280575 -0.297629 -0.185107 -0.164450 -0.235028 0.020957 35O 2dz2 -0.046251 -0.008575 -0.022948 -0.108466 -0.035174 0.128240 35O 2dxz 0.191803 -0.282987 -0.058596 -0.185118 -0.247872 -0.096413 35O 2dyz 0.092135 -0.082976 -0.067175 -0.012741 -0.059794 0.124017 35O 2dx2y2 0.238305 -0.320248 -0.200852 -0.289862 -0.303099 -0.016651 35O 2dxy -0.302920 0.361790 0.175409 0.198015 0.293092 -0.074396 35O 1f0 -0.047925 0.070784 0.009269 0.055051 0.105303 0.136046 35O 1f+1 0.008611 -0.016529 -0.001390 -0.015649 -0.023704 -0.106042 35O 1f-1 0.053323 -0.065913 -0.040936 -0.047702 -0.066864 -0.015210 35O 1f+2 0.083339 -0.114392 -0.034341 -0.068643 -0.091933 -0.091553 35O 1f-2 0.046275 -0.061678 -0.002407 -0.025022 -0.068168 -0.161233 35O 1f+3 -0.165399 0.220760 0.120910 0.160938 0.184467 -0.151961 35O 1f-3 0.058993 -0.063171 -0.042846 -0.036107 -0.076678 -0.016657 702 703 704 705 706 707 6.89910 6.90955 6.91237 6.95527 6.95790 6.97988 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.002090 0.000191 -0.000050 -0.001391 -0.001930 0.001159 0Cu 2s -0.004414 0.000434 -0.000106 -0.002949 -0.003094 0.002309 0Cu 3s -0.036237 0.003346 -0.000873 -0.024108 -0.031765 0.019823 0Cu 4s 0.074227 -0.008225 0.001342 0.051937 0.062522 -0.042877 0Cu 5s -0.213332 0.012848 0.026989 -0.175138 -0.339377 0.150988 0Cu 6s 0.012394 0.023495 -0.021711 -0.002199 0.134101 -0.014095 0Cu 1pz -0.000140 -0.002465 -0.006868 -0.000995 -0.001131 0.001338 0Cu 1px -0.000453 0.000796 -0.002370 0.001831 0.000520 -0.002857 0Cu 1py -0.000333 -0.006569 0.001933 -0.000036 -0.000348 -0.000143 0Cu 2pz 0.000596 0.012288 0.033385 0.003838 0.005220 -0.005279 0Cu 2px 0.002248 -0.004356 0.011468 -0.006860 0.000065 0.010888 0Cu 2py 0.001488 0.031833 -0.009933 0.000348 0.003586 0.000273 0Cu 3pz -0.001717 -0.044998 -0.114661 -0.005117 -0.016732 0.008275 0Cu 3px -0.008134 0.018465 -0.039302 0.007314 -0.020610 -0.013530 0Cu 3py -0.003906 -0.108728 0.039479 -0.002484 -0.029831 0.002482 0Cu 1dz2 0.009476 0.005658 0.004560 0.013920 -0.007586 0.027113 0Cu 1dxz -0.002502 -0.002556 -0.007570 0.002342 -0.001913 0.019761 0Cu 1dyz 0.028378 0.001071 -0.004104 -0.011895 -0.000690 -0.003885 0Cu 1dx2y2 0.006544 0.002888 -0.005353 0.027384 -0.001871 -0.003463 0Cu 1dxy 0.012297 -0.009322 0.002569 0.006067 0.001862 -0.002314 0Cu 2dz2 -0.045448 -0.018688 -0.015776 -0.038795 0.026560 -0.086782 0Cu 2dxz 0.013094 0.007129 0.026245 -0.001004 0.013744 -0.066795 0Cu 2dyz -0.131612 -0.004223 0.014995 0.038870 0.004327 0.011455 0Cu 2dx2y2 -0.029660 -0.006055 0.019031 -0.092428 -0.005647 0.022161 0Cu 2dxy -0.056815 0.034387 -0.007936 -0.022546 -0.009331 0.013530 0Cu 3dz2 0.183951 0.049018 0.045009 0.045621 -0.070006 0.192684 0Cu 3dxz -0.057056 -0.016485 -0.079559 -0.036830 -0.063223 0.171278 0Cu 3dyz 0.524149 0.013671 -0.059394 -0.086054 -0.023155 -0.018932 0Cu 3dx2y2 0.117036 0.002206 -0.060158 0.229178 0.055047 -0.110395 0Cu 3dxy 0.226918 -0.116281 0.018301 0.066763 0.022784 -0.060924 0Cu 4pz 0.011032 0.298621 0.776154 0.022371 0.130894 -0.029865 0Cu 4px 0.046700 -0.098764 0.274834 0.016312 0.163008 -0.000778 0Cu 4py 0.015966 0.755728 -0.290331 0.024698 0.279164 -0.033506 0Cu 4dz2 0.366849 0.028598 0.096594 -0.133154 -0.029306 0.046864 0Cu 4dxz -0.091823 -0.039383 -0.049857 -0.075003 -0.072776 0.029171 0Cu 4dyz 0.996984 0.034751 0.155609 -0.005708 0.057469 0.108595 0Cu 4dx2y2 0.164229 0.045346 -0.035226 0.061628 0.188571 -0.186369 0Cu 4dxy 0.394722 -0.013407 0.084317 0.029668 -0.004223 -0.028750 0Cu 1f0 0.006421 0.008746 -0.011729 0.001397 0.013406 -0.003042 0Cu 1f+1 -0.010930 0.008544 0.012221 -0.000319 -0.000032 0.002280 0Cu 1f-1 0.013923 0.026025 0.008699 -0.000216 0.017082 0.000150 0Cu 1f+2 0.010065 -0.003074 -0.028498 -0.001107 -0.015834 0.002230 0Cu 1f-2 -0.025606 0.021477 -0.012140 -0.000407 0.008555 0.001587 0Cu 1f+3 0.004105 -0.004898 0.021114 -0.001215 -0.011545 0.002172 0Cu 1f-3 0.017638 0.015270 -0.006373 -0.002980 -0.002747 0.003546 1Cu 1s 0.002123 0.000155 -0.000046 0.001464 -0.001924 -0.001206 1Cu 2s 0.004445 0.000360 -0.000091 0.003065 -0.003066 -0.002367 1Cu 3s 0.036741 0.002726 -0.000799 0.025308 -0.031636 -0.020584 1Cu 4s -0.075062 -0.006912 0.001071 -0.054278 0.062074 0.044212 1Cu 5s 0.218830 0.009046 0.028551 0.186590 -0.337228 -0.157075 1Cu 6s -0.016765 0.025756 -0.023651 -0.001868 0.134463 0.015967 1Cu 1pz -0.000099 0.002495 0.006965 -0.001107 0.001173 0.001403 1Cu 1px -0.000518 -0.000845 0.002391 0.001824 -0.000378 -0.002857 1Cu 1py -0.000187 0.006654 -0.001937 -0.000049 0.000402 -0.000125 1Cu 2pz 0.000440 -0.012401 -0.033764 0.004333 -0.005360 -0.005599 1Cu 2px 0.002601 0.004558 -0.011508 -0.006757 -0.000652 0.010807 1Cu 2py 0.000760 -0.032162 0.009942 0.000418 -0.003742 0.000207 1Cu 3pz -0.001590 0.045365 0.115877 -0.006430 0.016932 0.009491 1Cu 3px -0.009665 -0.018874 0.039240 0.006434 0.021721 -0.012609 1Cu 3py -0.001236 0.109879 -0.039760 -0.002761 0.029728 0.002469 1Cu 1dz2 -0.009631 0.005633 0.004396 -0.014588 -0.007670 -0.028056 1Cu 1dxz 0.002906 -0.002460 -0.006838 -0.002716 -0.001378 -0.020040 1Cu 1dyz -0.029259 0.001553 -0.004450 0.012516 -0.001044 0.003972 1Cu 1dx2y2 -0.006595 0.002908 -0.005535 -0.028211 -0.002394 0.003315 1Cu 1dxy -0.012928 -0.008515 0.002108 -0.006160 0.001606 0.002054 1Cu 2dz2 0.046320 -0.019004 -0.015248 0.040704 0.026672 0.089516 1Cu 2dxz -0.014310 0.007085 0.024145 0.001905 0.012000 0.067698 1Cu 2dyz 0.135101 -0.006773 0.016731 -0.040908 0.005586 -0.011548 1Cu 2dx2y2 0.030002 -0.006485 0.019990 0.094909 -0.003645 -0.021726 1Cu 2dxy 0.059235 0.031817 -0.006311 0.022819 -0.008160 -0.012798 1Cu 3dz2 -0.192852 0.051584 0.043431 -0.048423 -0.070000 -0.198722 1Cu 3dxz 0.060689 -0.017323 -0.075405 0.036281 -0.058732 -0.173665 1Cu 3dyz -0.547363 0.024825 -0.067328 0.091656 -0.027552 0.016366 1Cu 3dx2y2 -0.120562 0.005158 -0.064490 -0.234475 0.048859 0.109507 1Cu 3dxy -0.239859 -0.109924 0.013530 -0.067421 0.018536 0.059491 1Cu 4pz 0.013579 -0.304453 -0.793465 0.030716 -0.136409 -0.039943 1Cu 4px 0.057040 0.101450 -0.278931 0.023009 -0.166596 -0.007992 1Cu 4py -0.003586 -0.775565 0.299214 0.026070 -0.278460 -0.031589 1Cu 4dz2 -0.354933 0.038773 0.097829 0.134251 -0.032809 -0.048470 1Cu 4dxz 0.091146 -0.047835 -0.054475 0.073045 -0.068927 -0.027086 1Cu 4dyz -0.956030 0.062186 0.143398 0.004482 0.050179 -0.103584 1Cu 4dx2y2 -0.160725 0.054944 -0.043827 -0.065587 0.185318 0.188079 1Cu 4dxy -0.379684 -0.009789 0.082408 -0.032601 -0.009779 0.033070 1Cu 1f0 0.007139 -0.009869 0.012793 0.001407 -0.013500 -0.002860 1Cu 1f+1 -0.012449 -0.008834 -0.013244 -0.000088 -0.000317 0.002051 1Cu 1f-1 0.015456 -0.028431 -0.009182 -0.000058 -0.017472 0.000047 1Cu 1f+2 0.010798 0.003275 0.030668 -0.001626 0.016239 0.003184 1Cu 1f-2 -0.030121 -0.022607 0.012633 -0.000476 -0.008933 0.001821 1Cu 1f+3 0.005045 0.005521 -0.022671 -0.001151 0.011489 0.001780 1Cu 1f-3 0.019461 -0.016625 0.007133 -0.003287 0.002924 0.004046 2C 1s -0.000191 -0.000129 -0.000109 0.000094 -0.000160 -0.000581 2C 2s -0.000182 -0.000099 -0.000047 0.000052 -0.000259 -0.000482 2C 3s -0.005195 -0.008849 -0.002946 0.008628 0.009023 -0.022260 2C 4s 0.030510 0.058362 0.018142 -0.026843 -0.019318 0.124877 2C 5s -0.000481 -0.114746 -0.225606 0.067141 0.024941 -0.122089 2C 1pz -0.000214 -0.000757 0.002565 -0.002188 0.002366 -0.001113 2C 1px 0.000232 0.002173 -0.006109 0.006997 -0.005324 -0.000364 2C 1py -0.000046 0.000504 -0.001523 0.002091 0.000377 0.001118 2C 2pz 0.023506 0.068288 -0.007331 0.024293 -0.014221 0.077549 2C 2px -0.035701 -0.080072 0.089207 -0.097798 0.057860 -0.023763 2C 2py -0.002259 0.001041 0.032182 -0.027424 0.006930 0.017904 2C 3pz -0.018917 -0.020237 -0.071679 0.021742 -0.003938 -0.025282 2C 3px 0.069964 -0.020421 0.051551 -0.025418 -0.005559 0.000811 2C 3py 0.018806 -0.026767 -0.015438 0.006362 0.003050 -0.012873 2C 1dz2 0.029284 -0.014801 -0.003557 -0.013511 -0.007552 0.010841 2C 1dxz -0.048654 0.030763 0.009309 0.018868 0.012818 -0.009562 2C 1dyz 0.004492 0.003142 -0.005863 0.001064 0.000264 0.008069 2C 1dx2y2 0.001156 0.002259 -0.009068 0.005660 0.001399 0.000777 2C 1dxy -0.043090 0.016331 0.026258 0.004816 0.007765 -0.017293 2C 2dz2 0.043632 -0.016706 -0.021809 -0.002026 -0.030230 0.017447 2C 2dxz -0.077569 0.050219 0.044153 0.010426 0.047870 -0.013367 2C 2dyz 0.017471 -0.033217 0.051674 -0.049377 -0.007227 0.004894 2C 2dx2y2 0.010313 -0.064593 0.058258 -0.064714 -0.007598 -0.028233 2C 2dxy -0.079874 0.160659 -0.079944 0.124742 0.059173 0.057576 2C 1f0 0.064529 -0.049819 -0.017704 -0.026280 -0.022051 0.015161 2C 1f+1 -0.061082 0.049496 0.019566 0.023005 0.023604 -0.009528 2C 1f-1 0.018995 -0.006858 -0.008252 -0.005161 -0.007618 0.009849 2C 1f+2 -0.025011 0.016867 0.003152 0.011533 0.009281 -0.009411 2C 1f-2 -0.069122 0.047011 0.028790 0.020018 0.022070 -0.011887 2C 1f+3 -0.023580 0.009968 0.010954 0.006074 0.010842 -0.007178 2C 1f-3 0.015720 -0.012469 -0.006738 -0.004284 -0.001080 0.006915 3C 1s -0.000114 0.000069 0.000182 -0.000292 0.000312 0.000186 3C 2s -0.000226 0.000180 0.000111 -0.000212 0.000160 0.000080 3C 3s -0.000838 -0.004933 0.003844 -0.013169 0.018499 0.010226 3C 4s -0.008224 0.020102 -0.042396 0.084525 -0.097092 -0.053608 3C 5s 0.059706 -0.025702 0.204289 -0.128501 0.091933 0.203746 3C 1pz 0.000491 -0.002269 -0.001407 0.002997 -0.002664 0.001867 3C 1px -0.001181 0.006590 0.000730 -0.004304 0.005346 -0.005767 3C 1py -0.001745 0.001397 -0.000620 -0.000418 -0.000606 0.000428 3C 2pz -0.026715 0.033586 0.009913 -0.021473 0.019575 -0.035313 3C 2px 0.055954 -0.083637 -0.086000 0.108676 -0.091506 0.054489 3C 2py 0.035604 -0.024298 0.032951 -0.025486 0.029923 0.029488 3C 3pz 0.028755 0.023987 0.037079 -0.020664 0.014818 0.017313 3C 3px -0.068720 -0.053893 0.006387 0.008734 -0.038284 0.024679 3C 3py -0.027081 0.001202 -0.041166 0.022842 -0.020067 -0.039663 3C 1dz2 -0.030267 0.014947 -0.009641 -0.008373 0.003497 0.002743 3C 1dxz 0.040058 -0.020845 0.010027 0.015420 -0.006335 -0.004841 3C 1dyz 0.029611 -0.008751 0.013848 0.002280 0.001717 -0.004560 3C 1dx2y2 0.042820 -0.010253 0.020816 0.003759 0.000100 -0.008001 3C 1dxy -0.061604 0.004350 -0.031300 -0.003357 -0.000517 0.019638 3C 2dz2 -0.061903 -0.057221 -0.099338 0.057827 -0.023536 0.061463 3C 2dxz 0.081509 0.075254 0.132838 -0.080334 0.035754 -0.081230 3C 2dyz 0.059242 -0.005849 0.057605 -0.020965 0.008138 -0.002577 3C 2dx2y2 0.089279 -0.000049 0.083556 -0.018806 0.003295 -0.034854 3C 2dxy -0.091520 0.064266 -0.020244 -0.051394 0.048042 -0.002490 3C 1f0 0.007535 -0.000425 0.011058 -0.002483 0.004499 -0.001852 3C 1f+1 -0.017511 0.004704 -0.015540 0.003946 -0.006599 0.001013 3C 1f-1 0.039066 -0.012310 0.021188 0.003831 -0.003692 -0.006767 3C 1f+2 0.072527 -0.021724 0.040917 0.004508 0.000724 -0.014183 3C 1f-2 -0.053833 0.018673 -0.027453 -0.010185 0.006234 0.012632 3C 1f+3 0.089766 -0.015512 0.056685 0.008111 -0.005735 -0.026843 3C 1f-3 0.093048 -0.024565 0.055738 0.006603 -0.004125 -0.019697 4C 1s -0.000055 -0.000940 -0.000298 0.001071 0.002825 -0.003647 4C 2s -0.000328 -0.002836 -0.001169 0.003683 0.005926 -0.010694 4C 3s 0.037687 0.025613 0.034792 -0.066683 0.035127 0.132662 4C 4s -0.187984 0.015191 -0.128305 0.170805 -0.464983 -0.161986 4C 5s -0.062751 0.020443 -0.130891 -0.005631 -0.148879 0.050511 4C 1pz 0.025379 -0.016716 -0.014085 -0.004920 0.015889 0.015733 4C 1px -0.074650 0.063164 0.048966 -0.011711 -0.072333 0.014209 4C 1py -0.014302 0.013496 0.011809 -0.006971 -0.018424 0.013797 4C 2pz 0.266637 0.091590 0.019700 0.017535 -0.145935 0.063488 4C 2px -0.940757 -0.056405 -0.052918 -0.043639 -0.177349 0.040574 4C 2py -0.223421 0.020114 -0.012386 0.001614 -0.125655 0.056256 4C 3pz 0.153187 -0.124290 -0.272430 0.031636 -0.041670 -0.057683 4C 3px -0.570070 0.120978 0.035550 0.068941 -0.056876 -0.108965 4C 3py -0.130661 -0.023796 -0.158031 0.035944 -0.062585 -0.063916 4C 1dz2 -0.017368 -0.007516 0.064760 -0.017355 0.020027 -0.051242 4C 1dxz 0.030619 0.002593 -0.100770 0.026088 -0.019933 0.051110 4C 1dyz -0.003395 0.043633 -0.052826 0.042966 0.004806 0.026003 4C 1dx2y2 0.003840 0.058692 -0.075329 0.049689 -0.015668 0.058097 4C 1dxy 0.016906 -0.111970 0.086459 -0.105791 -0.065017 -0.018562 4C 2dz2 0.117870 -0.059079 0.172433 -0.108248 -0.086763 -0.099630 4C 2dxz -0.192708 0.053493 -0.250920 0.094350 0.114750 0.156472 4C 2dyz -0.015698 0.104406 -0.172687 0.122339 -0.016077 0.052022 4C 2dx2y2 -0.023443 0.162714 -0.224349 0.197932 0.027145 0.086189 4C 2dxy -0.162287 -0.295696 0.233030 -0.245467 -0.043126 -0.133304 4C 1f0 -0.201268 0.044793 0.199646 -0.028873 0.026621 -0.103323 4C 1f+1 0.204172 -0.050302 -0.186363 0.011646 0.001503 0.126191 4C 1f-1 -0.057452 0.108515 -0.022913 0.058726 0.014729 0.019512 4C 1f+2 0.121111 -0.012552 -0.096331 0.021964 -0.025299 0.042445 4C 1f-2 0.243902 -0.214229 -0.063034 -0.117777 -0.072570 0.056250 4C 1f+3 0.182044 -0.185265 0.046209 -0.123375 -0.059273 0.003074 4C 1f-3 0.047228 -0.014841 0.046034 -0.041700 -0.010599 0.004300 5C 1s 0.000438 -0.001109 0.000236 -0.002038 0.004512 0.002030 5C 2s 0.000670 -0.002623 0.001185 -0.005183 0.010509 0.005419 5C 3s -0.002197 0.010254 -0.052433 0.048253 -0.019609 -0.052720 5C 4s 0.000361 0.072186 0.232135 0.004938 -0.407144 -0.003381 5C 5s 0.003314 0.108155 0.164988 0.071254 -0.066354 -0.102787 5C 1pz -0.022195 0.018722 -0.017809 0.013087 -0.025342 -0.017583 5C 1px 0.066909 -0.043662 0.049538 -0.025101 0.044523 0.033327 5C 1py 0.014170 -0.013403 0.011676 -0.013093 0.024824 0.016543 5C 2pz -0.331062 0.031841 0.038885 0.072837 -0.206535 -0.096516 5C 2px 0.936308 0.069050 -0.080205 -0.113310 0.101498 0.198097 5C 2py 0.190130 -0.005330 -0.032188 -0.093904 0.220668 0.087017 5C 3pz -0.165130 0.052191 0.105663 -0.040623 0.003556 0.069703 5C 3px 0.620301 -0.075115 0.213866 -0.011701 0.109795 0.051369 5C 3py 0.072781 -0.068598 -0.222987 0.070692 -0.009162 -0.109718 5C 1dz2 0.019004 0.053022 0.066454 -0.047548 0.031591 -0.040625 5C 1dxz -0.028232 -0.097569 -0.112630 0.061048 -0.011647 0.088981 5C 1dyz -0.024528 0.015491 -0.020384 -0.022533 0.031939 0.019750 5C 1dx2y2 -0.041931 0.029659 -0.033830 -0.007772 -0.019245 0.014267 5C 1dxy 0.056106 -0.119665 -0.019323 0.110846 -0.070575 0.002827 5C 2dz2 -0.076387 0.152753 0.147939 -0.133178 0.111530 -0.132761 5C 2dxz 0.115607 -0.266520 -0.272755 0.223621 -0.129672 0.196368 5C 2dyz 0.096959 0.036245 -0.058119 -0.011033 0.017084 0.007951 5C 2dx2y2 0.114757 0.045958 -0.053383 0.006552 -0.054701 0.032293 5C 2dxy -0.241639 -0.316889 -0.163337 0.253006 -0.090663 0.094948 5C 1f0 0.102466 0.067270 0.101722 -0.059564 0.056395 -0.059574 5C 1f+1 -0.031567 -0.102759 -0.072481 0.067554 -0.019531 0.047170 5C 1f-1 -0.137503 -0.011693 -0.130948 0.023300 -0.018612 0.060474 5C 1f+2 -0.315609 0.065577 -0.187543 -0.016498 -0.017911 0.076909 5C 1f-2 0.129823 -0.007954 0.153200 -0.026999 0.027106 -0.057624 5C 1f+3 -0.291836 0.211260 -0.049595 -0.127985 0.056777 -0.016721 5C 1f-3 -0.314570 0.144647 -0.125921 -0.085453 0.021921 0.047759 6C 1s -0.000615 -0.001183 0.000236 0.001954 0.004786 -0.001986 6C 2s -0.000921 -0.002749 0.001157 0.005013 0.011285 -0.005232 6C 3s -0.029962 0.001235 -0.039461 -0.048241 -0.029349 0.049464 6C 4s 0.182205 0.127424 0.156788 0.001280 -0.394796 0.009223 6C 5s 0.069528 0.113234 0.163917 -0.065879 -0.067030 0.105490 6C 1pz -0.023356 -0.018439 0.017833 0.013452 0.026340 -0.018134 6C 1px 0.067000 0.042526 -0.048861 -0.025420 -0.044167 0.036698 6C 1py 0.016001 0.013668 -0.011901 -0.012963 -0.026321 0.017028 6C 2pz -0.337579 -0.011106 -0.023968 0.079684 0.209777 -0.089879 6C 2px 0.927793 -0.088728 0.094253 -0.110349 -0.092708 0.205828 6C 2py 0.198799 0.020855 0.037923 -0.079487 -0.220068 0.091177 6C 3pz -0.207258 -0.052580 -0.095756 -0.044773 -0.006048 0.063057 6C 3px 0.593434 0.055985 -0.197708 -0.011678 -0.104224 0.050462 6C 3py 0.145995 0.076040 0.206253 0.072130 0.009587 -0.101907 6C 1dz2 -0.020640 0.049975 0.064436 0.044362 0.031600 0.040190 6C 1dxz 0.027952 -0.100293 -0.112786 -0.061503 -0.010685 -0.091255 6C 1dyz 0.022244 0.015016 -0.017749 0.023231 0.032968 -0.019538 6C 1dx2y2 0.044843 0.028173 -0.034043 0.007198 -0.020307 -0.015962 6C 1dxy -0.058111 -0.118788 -0.020557 -0.110647 -0.073143 -0.002138 6C 2dz2 0.063212 0.140309 0.146309 0.128557 0.108973 0.130325 6C 2dxz -0.113051 -0.269039 -0.277230 -0.224413 -0.132444 -0.199166 6C 2dyz -0.128488 0.033649 -0.045570 0.010290 0.014983 -0.007589 6C 2dx2y2 -0.125780 0.044524 -0.053597 -0.005783 -0.055994 -0.029353 6C 2dxy 0.226327 -0.325660 -0.157213 -0.250028 -0.091534 -0.099759 6C 1f0 0.105795 -0.071457 -0.103238 -0.059947 -0.055646 -0.061998 6C 1f+1 -0.027758 0.098802 0.066521 0.062690 0.018780 0.045764 6C 1f-1 -0.138395 0.010089 0.124323 0.019482 0.015581 0.059454 6C 1f+2 -0.319581 -0.052083 0.187153 -0.013154 0.014827 0.080731 6C 1f-2 0.129011 0.002937 -0.150953 -0.027125 -0.026961 -0.059247 6C 1f+3 -0.290695 -0.203606 0.043649 -0.127471 -0.059867 -0.015999 6C 1f-3 -0.324466 -0.145327 0.118538 -0.091142 -0.029425 0.045652 7C 1s 0.000078 -0.000999 -0.000318 -0.001067 0.002447 0.003661 7C 2s 0.000158 -0.002901 -0.001234 -0.003715 0.005116 0.010661 7C 3s -0.005901 0.034076 0.042157 0.064245 0.040305 -0.128776 7C 4s 0.023978 -0.040545 -0.169512 -0.152859 -0.455642 0.143671 7C 5s 0.009074 0.021245 -0.132869 0.011955 -0.145953 -0.061484 7C 1pz 0.026472 0.016266 0.014353 -0.005075 -0.016656 0.015471 7C 1px -0.076404 -0.061525 -0.051015 -0.011567 0.070238 0.014174 7C 1py -0.014404 -0.013178 -0.012589 -0.007435 0.017323 0.013378 7C 2pz 0.272585 -0.103013 0.005056 0.020170 0.142782 0.076456 7C 2px -0.944661 0.074674 0.045727 -0.029832 0.161224 0.034663 7C 2py -0.217151 0.004032 -0.002711 -0.008273 0.119658 0.051736 7C 3pz 0.231727 0.135004 0.283604 0.032773 0.047177 -0.052238 7C 3px -0.560478 -0.107008 -0.043279 0.071934 0.052332 -0.111357 7C 3py -0.081205 0.036554 0.161618 0.041745 0.064562 -0.058927 7C 1dz2 0.016236 -0.006569 0.061945 0.015197 0.018150 0.050569 7C 1dxz -0.027524 0.003314 -0.101315 -0.026089 -0.021201 -0.052119 7C 1dyz 0.002856 0.041472 -0.052858 -0.041344 0.004014 -0.026704 7C 1dx2y2 -0.002145 0.060749 -0.077149 -0.050873 -0.012684 -0.060019 7C 1dxy -0.021592 -0.111618 0.086063 0.105522 -0.062588 0.019602 7C 2dz2 -0.135501 -0.054372 0.162895 0.110954 -0.093514 0.096410 7C 2dxz 0.194597 0.047106 -0.248900 -0.091744 0.111313 -0.156193 7C 2dyz -0.007971 0.093453 -0.173768 -0.116162 -0.022287 -0.057049 7C 2dx2y2 0.028387 0.169347 -0.231679 -0.203200 0.034007 -0.090331 7C 2dxy 0.141043 -0.300453 0.230498 0.241726 -0.038549 0.137311 7C 1f0 -0.202917 -0.041663 -0.202423 -0.026135 -0.027425 -0.106987 7C 1f+1 0.197931 0.048447 0.183602 0.006447 -0.000856 0.125915 7C 1f-1 -0.060706 -0.107351 0.023801 0.059150 -0.014238 0.020948 7C 1f+2 0.122890 0.006868 0.101625 0.022345 0.025372 0.045858 7C 1f-2 0.247593 0.204493 0.072089 -0.116258 0.072236 0.059562 7C 1f+3 0.188509 0.186689 -0.049978 -0.129340 0.059546 0.000324 7C 1f-3 0.043800 0.009085 -0.041281 -0.038181 0.010228 0.006028 8C 1s 0.000268 0.000148 0.000203 0.000337 0.000367 -0.000157 8C 2s 0.000276 0.000206 0.000176 0.000257 0.000210 -0.000061 8C 3s 0.008786 -0.002174 0.001132 0.012468 0.019724 -0.009062 8C 4s -0.046166 0.004306 -0.025918 -0.081483 -0.105298 0.048492 8C 5s -0.009702 -0.017955 0.180127 0.125739 0.092445 -0.196627 8C 1pz -0.000013 0.002398 0.001677 0.003442 0.002708 0.001993 8C 1px -0.001791 -0.006679 -0.000548 -0.004244 -0.005294 -0.005534 8C 1py -0.000835 -0.000900 0.000161 -0.000340 0.000595 0.000686 8C 2pz -0.006192 -0.030339 -0.016535 -0.025058 -0.017833 -0.034955 8C 2px 0.071617 0.085281 0.081846 0.107597 0.093600 0.052387 8C 2py -0.001319 0.016813 -0.018080 -0.023643 -0.033492 0.026861 8C 3pz 0.025560 -0.022767 -0.035764 -0.018372 -0.013632 0.017334 8C 3px -0.069540 0.057218 -0.006589 0.008928 0.038105 0.024424 8C 3py -0.019061 0.001133 0.037561 0.024052 0.020541 -0.037614 8C 1dz2 0.030646 0.013904 -0.009251 0.008133 0.003922 -0.002910 8C 1dxz -0.041356 -0.020221 0.009661 -0.015443 -0.007129 0.004903 8C 1dyz -0.028878 -0.007782 0.013293 -0.002179 0.001658 0.004991 8C 1dx2y2 -0.042171 -0.009448 0.019455 -0.004325 -0.000278 0.008077 8C 1dxy 0.062970 0.003070 -0.030489 0.003570 0.000547 -0.019907 8C 2dz2 0.064370 -0.056979 -0.098092 -0.055428 -0.022261 -0.060783 8C 2dxz -0.088461 0.077856 0.134811 0.081195 0.035221 0.084223 8C 2dyz -0.047247 -0.001575 0.052018 0.020244 0.009543 0.004494 8C 2dx2y2 -0.083170 0.001954 0.078961 0.017107 0.002131 0.035645 8C 2dxy 0.101982 0.063849 -0.022317 0.051013 0.049779 0.001216 8C 1f0 0.006634 0.000267 -0.010352 -0.002139 -0.004284 -0.001757 8C 1f+1 -0.017739 -0.003379 0.016062 0.004381 0.006889 0.001569 8C 1f-1 0.038871 0.011711 -0.019957 0.004291 0.004212 -0.006781 8C 1f+2 0.072252 0.019068 -0.039894 0.004435 -0.000267 -0.015200 8C 1f-2 -0.056409 -0.018008 0.027106 -0.010438 -0.007408 0.012829 8C 1f+3 0.092566 0.014221 -0.055466 0.008670 0.007363 -0.027254 8C 1f-3 0.093572 0.022666 -0.053866 0.007080 0.005104 -0.020532 9C 1s 0.000110 -0.000061 -0.000128 -0.000111 -0.000201 0.000558 9C 2s 0.000194 0.000011 -0.000014 -0.000065 -0.000311 0.000461 9C 3s -0.001687 -0.010413 -0.004320 -0.008611 0.009230 0.022853 9C 4s 0.015572 0.067800 0.024549 0.022334 -0.012757 -0.125502 9C 5s -0.068125 -0.140301 -0.238886 -0.074550 0.022545 0.124432 9C 1pz 0.000795 0.001211 -0.002432 -0.002314 -0.002395 -0.001179 9C 1px 0.000216 -0.001964 0.005987 0.006826 0.005380 -0.000366 9C 1py 0.000427 -0.000432 0.001676 0.001977 -0.000486 0.001155 9C 2pz -0.013796 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-0.010557 0.117361 0.053111 0.032038 35O 1s -0.001132 -0.000858 -0.000246 -0.000598 0.000688 0.001676 35O 2s -0.003502 -0.002356 -0.000342 -0.002031 0.002527 0.005630 35O 3s 0.069808 0.023455 -0.003186 0.017370 -0.027359 -0.061294 35O 4s -0.326661 -0.071532 0.012190 0.029302 -0.095721 0.074149 35O 5s -0.366291 0.326492 0.317815 -0.095595 0.710288 0.117457 35O 1pz 0.043807 0.000529 0.039955 0.000503 0.006735 0.028465 35O 1px 0.022679 -0.008215 0.012785 0.026774 -0.045978 -0.027061 35O 1py 0.036356 0.041998 -0.024620 -0.024874 -0.004920 -0.018751 35O 2pz -0.240486 -0.004551 -0.178083 -0.004953 -0.015183 -0.143721 35O 2px -0.177929 0.105741 0.011729 -0.091265 0.167580 0.073739 35O 2py -0.218517 -0.161497 0.143324 0.143695 0.019982 0.071675 35O 3pz -0.264683 -0.232541 -0.327024 0.017762 -0.134366 -0.104192 35O 3px -0.665739 -0.004599 -0.031342 0.045298 0.160329 -0.100426 35O 3py -0.427311 -0.273289 -0.041597 0.163124 -0.066774 -0.034496 35O 1dz2 -0.170225 -0.192190 0.023894 0.138719 -0.001263 0.106395 35O 1dxz -0.049937 -0.144314 0.225713 0.192693 -0.035251 0.078612 35O 1dyz -0.136926 -0.072250 -0.050588 0.009699 -0.104555 -0.045075 35O 1dx2y2 0.158788 -0.121416 0.335595 0.215141 -0.079547 0.150608 35O 1dxy 0.079537 0.224963 -0.130342 -0.107944 -0.054628 -0.121249 35O 2dz2 0.168997 0.154085 -0.055793 -0.120951 -0.028565 -0.118220 35O 2dxz -0.122724 0.086808 -0.343024 -0.179177 0.017697 -0.153883 35O 2dyz 0.053157 0.033950 -0.011217 -0.008266 0.089629 0.009831 35O 2dx2y2 -0.097542 0.235769 -0.322926 -0.280041 0.134899 -0.133411 35O 2dxy -0.167726 -0.283154 0.187794 0.166645 0.064696 0.150284 35O 1f0 0.131018 0.001291 0.156023 0.047349 0.009048 0.085561 35O 1f+1 -0.053880 -0.031441 -0.040358 0.037775 -0.051253 -0.053653 35O 1f-1 -0.010506 0.053508 -0.049789 -0.031311 -0.013313 -0.035036 35O 1f+2 -0.086738 -0.004316 -0.109585 -0.022143 -0.006319 -0.042384 35O 1f-2 -0.155891 -0.050385 -0.108890 0.008991 -0.011732 -0.059965 35O 1f+3 -0.113749 -0.199741 0.122332 0.163976 -0.070118 0.035657 35O 1f-3 0.039890 0.062084 -0.055494 -0.032691 -0.043649 -0.070196 708 709 710 711 712 713 7.02474 7.03144 7.04005 7.04172 7.08156 7.17247 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000141 0.001487 -0.000173 -0.000199 -0.000203 -0.001010 0Cu 2s -0.000256 0.006869 -0.000626 -0.000679 -0.000373 -0.002108 0Cu 3s -0.002366 0.031865 -0.003437 -0.003873 -0.003422 -0.017461 0Cu 4s 0.004848 -0.099901 0.008768 0.010259 0.007088 0.036007 0Cu 5s -0.020709 0.273722 -0.130294 -0.032620 -0.061647 -0.081567 0Cu 6s 0.022068 -0.305982 0.102932 0.030093 0.022759 0.087233 0Cu 1pz -0.004670 0.002957 0.001485 0.000585 -0.002378 -0.000486 0Cu 1px -0.001629 -0.008238 -0.001028 0.000303 -0.001089 0.000046 0Cu 1py 0.000733 -0.000111 0.006403 0.000621 0.000633 0.005353 0Cu 2pz 0.018369 -0.013646 -0.005802 -0.001973 0.008830 0.002289 0Cu 2px 0.006527 0.038469 0.003678 -0.001486 0.004283 -0.001473 0Cu 2py -0.002763 0.001174 -0.025856 -0.002566 -0.002449 -0.017589 0Cu 3pz -0.020966 0.038554 0.006653 -0.000388 -0.003458 -0.007276 0Cu 3px -0.008609 -0.111976 -0.001719 0.004781 -0.004670 0.015838 0Cu 3py 0.001782 -0.008545 0.037191 0.004427 0.002117 -0.015592 0Cu 1dz2 0.008452 0.004968 -0.001800 0.008698 0.008689 0.000699 0Cu 1dxz -0.014097 0.004229 0.006710 -0.005808 -0.014409 0.001618 0Cu 1dyz 0.003625 0.001801 -0.005339 -0.004931 -0.008965 -0.000908 0Cu 1dx2y2 -0.006033 -0.007449 -0.005471 -0.000970 -0.005679 -0.001208 0Cu 1dxy 0.005046 -0.004904 0.019886 0.001938 0.000007 0.001055 0Cu 2dz2 -0.027637 -0.020965 0.005058 -0.030262 -0.025062 -0.001271 0Cu 2dxz 0.045407 -0.020909 -0.021834 0.013782 0.041420 -0.004914 0Cu 2dyz -0.011168 -0.008440 0.017716 -0.006082 0.024602 0.004933 0Cu 2dx2y2 0.018018 0.033523 0.019960 -0.001141 0.016342 0.005545 0Cu 2dxy -0.016027 0.017179 -0.059858 -0.013448 -0.000882 -0.011997 0Cu 3dz2 0.058668 0.073790 -0.006002 0.097870 0.028310 0.000176 0Cu 3dxz -0.080561 0.082064 0.038345 -0.023105 -0.051103 0.007610 0Cu 3dyz 0.060666 0.034919 -0.034764 0.140419 -0.042289 -0.022168 0Cu 3dx2y2 -0.021253 -0.122589 -0.037315 0.024124 -0.020126 -0.022918 0Cu 3dxy 0.042889 -0.048595 0.081219 0.074197 -0.000342 0.066286 0Cu 4pz -0.018615 -0.121236 -0.010074 -0.030372 -0.099260 0.029325 0Cu 4px 0.002094 0.318430 0.013817 -0.026653 -0.009970 -0.073894 0Cu 4py 0.017834 0.008270 -0.019528 -0.010652 0.010681 0.172290 0Cu 4dz2 -0.278040 -0.037167 0.021152 -0.072444 -0.167048 0.044929 0Cu 4dxz 0.276517 -0.047795 -0.189176 0.008552 0.258279 -0.047569 0Cu 4dyz -0.305941 0.002375 0.135220 -0.031210 0.175075 0.008242 0Cu 4dx2y2 0.080786 0.038755 0.204793 0.019636 0.166044 0.032362 0Cu 4dxy -0.165458 -0.023703 -0.349870 -0.051010 0.020166 0.097314 0Cu 1f0 0.011161 0.007012 0.012075 -0.000505 0.004446 0.031113 0Cu 1f+1 -0.007573 -0.003855 0.007060 -0.006974 -0.009695 0.005385 0Cu 1f-1 -0.010446 0.002028 0.026873 0.005107 -0.014362 0.046175 0Cu 1f+2 0.023926 -0.006786 0.002186 0.005981 0.023690 0.011557 0Cu 1f-2 -0.000495 -0.001388 0.024111 -0.001675 0.008687 0.050738 0Cu 1f+3 -0.012831 -0.009727 -0.007423 -0.001696 -0.014426 -0.029440 0Cu 1f-3 0.006278 -0.002445 0.014250 0.004697 0.000438 0.028664 1Cu 1s -0.000125 -0.001081 -0.000115 0.000172 -0.000202 0.000889 1Cu 2s -0.000172 -0.005972 -0.000403 0.000599 -0.000375 0.001890 1Cu 3s -0.002012 -0.024772 -0.002274 0.003372 -0.003404 0.015425 1Cu 4s 0.003667 0.084796 0.005467 -0.009103 0.007179 -0.032143 1Cu 5s -0.016541 -0.240649 -0.121707 0.015617 -0.062661 0.082867 1Cu 6s 0.018750 0.301308 0.089161 -0.015643 0.025908 -0.089547 1Cu 1pz 0.004505 0.002988 -0.001687 0.000727 0.002288 -0.000449 1Cu 1px 0.001704 -0.008178 0.001218 0.000556 0.001047 0.000063 1Cu 1py -0.000731 -0.000439 -0.006240 -0.000387 -0.000633 0.004939 1Cu 2pz -0.017876 -0.013763 0.006693 -0.002561 -0.008660 0.002149 1Cu 2px -0.006973 0.038209 -0.004655 -0.002424 -0.004187 -0.001458 1Cu 2py 0.002769 0.002516 0.025402 0.001499 0.002455 -0.016108 1Cu 3pz 0.021629 0.038662 -0.008715 0.000561 0.004886 -0.007226 1Cu 3px 0.010608 -0.111396 0.005266 0.005411 0.005129 0.014926 1Cu 3py -0.001812 -0.010747 -0.038183 -0.001325 -0.002103 -0.016298 1Cu 1dz2 0.008877 -0.004984 -0.000604 -0.008430 0.008586 -0.000648 1Cu 1dxz -0.014616 -0.004263 0.005816 0.005609 -0.014388 -0.001713 1Cu 1dyz 0.003735 -0.002005 -0.005968 0.004805 -0.009593 0.001326 1Cu 1dx2y2 -0.006337 0.007185 -0.005507 -0.000719 -0.005190 0.001622 1Cu 1dxy 0.005218 0.005654 0.019843 0.001562 -0.000015 -0.002513 1Cu 2dz2 -0.029281 0.020568 0.000666 0.028935 -0.024268 0.001063 1Cu 2dxz 0.046329 0.020516 -0.019822 -0.013171 0.041076 0.005378 1Cu 2dyz -0.013492 0.008913 0.016209 0.006011 0.026973 -0.006238 1Cu 2dx2y2 0.018537 -0.031880 0.019504 0.006616 0.014780 -0.006875 1Cu 2dxy -0.017020 -0.019217 -0.060394 0.002692 -0.000579 0.016125 1Cu 3dz2 0.066355 -0.070727 0.009321 -0.092306 0.024009 0.000220 1Cu 3dxz -0.081286 -0.077944 0.035936 0.021591 -0.050156 -0.008953 1Cu 3dyz 0.077699 -0.035395 -0.011782 -0.131928 -0.051746 0.024269 1Cu 3dx2y2 -0.020764 0.114754 -0.034289 -0.032931 -0.017044 0.025062 1Cu 3dxy 0.048943 0.049242 0.089131 -0.056105 -0.002650 -0.071425 1Cu 4pz 0.015465 -0.119459 0.018985 -0.030141 0.090808 0.030058 1Cu 4px -0.008766 0.313890 -0.024135 -0.027438 0.007717 -0.063508 1Cu 4py -0.018845 0.011799 0.028721 -0.009716 -0.010803 0.154520 1Cu 4dz2 -0.274683 0.035424 0.013809 0.054592 -0.161494 -0.041910 1Cu 4dxz 0.270646 0.045419 -0.189457 -0.013650 0.248605 0.058071 1Cu 4dyz -0.298336 0.004884 0.130057 0.022236 0.189412 -0.017101 1Cu 4dx2y2 0.082759 -0.028546 0.199798 0.015897 0.169617 -0.048369 1Cu 4dxy -0.162633 0.007652 -0.344801 -0.017299 0.027183 -0.074075 1Cu 1f0 -0.011313 0.006274 -0.011586 -0.003230 -0.004191 0.030911 1Cu 1f+1 0.007926 -0.003798 -0.005639 -0.007456 0.008888 0.005498 1Cu 1f-1 0.009445 0.001260 -0.026407 0.001684 0.013819 0.045809 1Cu 1f+2 -0.023375 -0.007028 -0.002686 0.003969 -0.022418 0.011307 1Cu 1f-2 0.001319 -0.002155 -0.022469 -0.005107 -0.008961 0.049924 1Cu 1f+3 0.012680 -0.008999 0.007321 0.000418 0.013926 -0.028838 1Cu 1f-3 -0.006867 -0.002967 -0.013826 0.001973 -0.000155 0.028092 2C 1s 0.000749 0.000251 -0.000143 0.000800 -0.000782 0.003032 2C 2s 0.000847 0.000326 -0.000161 0.000603 -0.000910 0.003756 2C 3s 0.003247 -0.000901 -0.008126 0.022165 0.006863 -0.053663 2C 4s -0.062178 -0.021816 0.045983 -0.200863 0.040027 -0.174279 2C 5s 0.374260 -0.014615 -0.058472 0.100413 -0.225372 -0.394261 2C 1pz -0.007080 -0.005014 0.005389 -0.001503 0.001030 -0.015442 2C 1px 0.013637 0.014718 -0.018954 0.005794 0.012756 -0.004798 2C 1py 0.002135 0.002949 -0.004534 0.001300 0.005477 -0.015215 2C 2pz 0.007375 0.051010 -0.052003 -0.096454 0.099438 -0.164550 2C 2px -0.211502 -0.192563 0.247790 -0.128538 -0.136273 -0.032523 2C 2py -0.081203 -0.042192 0.070791 -0.094296 -0.001609 -0.025747 2C 3pz 0.109764 0.015769 -0.029664 0.027504 -0.048579 -0.089094 2C 3px -0.036718 -0.053469 0.017108 -0.000583 -0.063498 0.016978 2C 3py 0.049007 -0.022872 -0.017462 -0.021659 -0.044204 -0.136615 2C 1dz2 -0.011920 -0.000365 0.009425 0.000696 -0.000540 0.001242 2C 1dxz 0.009243 0.000281 -0.011903 -0.010234 0.012116 -0.001970 2C 1dyz -0.004517 -0.000795 0.005748 -0.005009 0.004449 -0.011562 2C 1dx2y2 0.002914 -0.001113 0.002765 0.003720 -0.003298 0.007099 2C 1dxy 0.009260 0.002351 -0.018570 -0.008181 0.006255 -0.004355 2C 2dz2 0.026815 0.046659 -0.044664 0.007903 0.039413 -0.032571 2C 2dxz -0.052373 -0.071632 0.071542 -0.049351 -0.047366 -0.005402 2C 2dyz -0.058681 -0.021794 0.027187 -0.066566 0.003907 -0.060559 2C 2dx2y2 -0.041363 -0.024210 0.030420 -0.002066 -0.037296 0.035976 2C 2dxy 0.027256 -0.018479 0.016515 -0.015926 0.020267 -0.006403 2C 1f0 -0.013303 0.005034 0.009217 0.010549 -0.002453 -0.013393 2C 1f+1 0.007417 -0.008277 -0.008483 -0.022473 0.011815 -0.042363 2C 1f-1 -0.002302 0.002071 0.002446 -0.001707 0.002485 -0.000835 2C 1f+2 0.006161 -0.005170 0.000487 0.004568 -0.006134 0.032085 2C 1f-2 0.004731 -0.008919 -0.006344 -0.019404 -0.000459 0.002081 2C 1f+3 -0.008792 -0.014282 0.008355 -0.008685 -0.007114 0.003555 2C 1f-3 -0.011599 -0.009875 0.010311 -0.009044 0.000008 -0.033238 3C 1s -0.000966 -0.000315 -0.000312 0.000590 0.000619 -0.003725 3C 2s -0.001152 -0.000517 -0.000408 0.000484 0.000637 -0.004876 3C 3s -0.003084 0.006088 -0.008895 0.023794 -0.002737 0.100757 3C 4s 0.078512 -0.011436 0.062788 -0.181818 -0.039040 0.109386 3C 5s -0.347363 0.071617 0.046605 0.088610 0.235663 0.797508 3C 1pz -0.003444 -0.004087 -0.006168 0.000762 -0.005729 0.012814 3C 1px 0.014857 0.014399 0.018180 -0.006353 0.010817 0.006709 3C 1py 0.000076 0.002309 0.004296 -0.002998 0.006064 -0.023233 3C 2pz 0.102167 0.049864 0.097414 -0.076057 0.016819 0.020952 3C 2px -0.165315 -0.184206 -0.237960 0.072088 -0.156768 0.045560 3C 2py -0.102296 -0.022790 -0.077772 0.138450 0.021972 -0.174003 3C 3pz -0.058605 0.030000 0.029866 -0.015610 0.034871 0.212530 3C 3px -0.043443 -0.048760 -0.059461 0.006486 0.003077 0.133057 3C 3py 0.082067 -0.020077 -0.003102 -0.018019 -0.066641 -0.151977 3C 1dz2 -0.007613 -0.003038 -0.007206 -0.003826 -0.006929 0.000232 3C 1dxz 0.013354 0.003720 0.009295 0.002527 0.006777 0.000259 3C 1dyz 0.000095 0.002074 0.004105 0.008978 0.007936 -0.007912 3C 1dx2y2 -0.000065 0.002681 0.007527 0.010317 0.012681 -0.001313 3C 1dxy -0.008179 -0.002459 -0.015922 -0.004606 -0.004808 -0.002106 3C 2dz2 -0.004057 -0.000845 -0.036942 0.013187 0.003171 0.030163 3C 2dxz -0.002841 -0.004489 0.039279 -0.007006 -0.014356 0.046632 3C 2dyz -0.059999 -0.027511 -0.035940 0.059860 -0.002263 -0.057182 3C 2dx2y2 -0.028710 -0.021737 -0.012805 0.038180 -0.011177 -0.041897 3C 2dxy 0.051694 0.076496 0.086496 -0.030434 0.062340 -0.054340 3C 1f0 0.009321 0.011895 0.013982 -0.002827 0.005106 0.024942 3C 1f+1 -0.003314 -0.006202 -0.009475 -0.004496 -0.007560 0.028058 3C 1f-1 -0.001261 -0.002109 0.000761 0.007266 0.001904 -0.010585 3C 1f+2 -0.004811 -0.008416 -0.001602 0.019535 0.001260 0.010050 3C 1f-2 -0.009475 -0.002609 -0.006889 -0.001806 -0.000106 -0.034993 3C 1f+3 0.006705 -0.002857 0.015179 0.007122 0.000059 0.033364 3C 1f-3 -0.003912 -0.005909 0.006286 0.025670 0.008700 -0.054315 4C 1s 0.003490 0.000636 -0.000962 0.005783 -0.005207 0.012571 4C 2s 0.009952 0.000788 -0.002506 0.013233 -0.013942 0.025611 4C 3s -0.130160 -0.016192 0.030743 -0.080918 0.102601 -0.114717 4C 4s 0.193038 0.050999 -0.032715 -0.209799 0.167135 -0.608337 4C 5s 0.302774 0.027351 0.014614 -0.106057 0.008035 -0.032769 4C 1pz -0.074806 -0.084765 0.077751 -0.046004 -0.013873 -0.046536 4C 1px 0.173148 0.258537 -0.234931 0.084600 0.128370 -0.017433 4C 1py 0.021660 0.051448 -0.045039 0.006191 0.043283 -0.034160 4C 2pz -0.317921 -0.291830 0.396042 -0.310460 -0.095691 -0.006749 4C 2px 0.839498 0.964444 -1.071339 0.320525 0.638753 -0.100580 4C 2py 0.167746 0.211945 -0.203215 -0.072839 0.178739 -0.108753 4C 3pz 0.394556 -0.130771 0.069823 0.027630 -0.331933 -0.356794 4C 3px 0.463025 0.453465 -0.470823 0.119886 0.220097 -0.118985 4C 3py 0.416970 0.102824 -0.129819 0.081881 -0.116445 -0.210497 4C 1dz2 -0.037696 -0.050230 0.033728 -0.019974 -0.046704 0.074237 4C 1dxz 0.084553 0.092316 -0.056942 0.093940 0.023806 0.080403 4C 1dyz 0.012672 0.005145 0.014644 0.006462 0.007365 0.037228 4C 1dx2y2 -0.000815 0.000415 0.017840 -0.034155 0.051667 -0.109269 4C 1dxy 0.001472 0.061988 -0.073328 0.013876 0.028957 -0.041299 4C 2dz2 0.042683 0.049879 -0.119895 0.107573 -0.033057 0.323023 4C 2dxz -0.039260 -0.039774 0.192002 0.068316 -0.063178 0.288299 4C 2dyz 0.113271 0.031750 0.017092 0.092294 -0.012916 0.235695 4C 2dx2y2 0.072068 -0.009022 0.045516 -0.059196 0.088431 -0.379429 4C 2dxy -0.152651 -0.061439 0.046563 -0.083593 -0.109566 -0.092145 4C 1f0 0.047747 0.043147 -0.147324 -0.038125 0.043670 -0.025800 4C 1f+1 -0.071227 -0.044808 0.144032 0.028647 -0.023403 -0.022231 4C 1f-1 0.041439 0.017792 -0.012525 -0.004902 0.032731 0.029729 4C 1f+2 -0.025695 -0.029436 0.084927 0.022241 -0.036409 0.022327 4C 1f-2 -0.136739 -0.059278 0.133413 0.026819 -0.078787 0.046249 4C 1f+3 -0.117177 -0.045833 0.075157 0.001889 -0.083719 0.000949 4C 1f-3 -0.047891 -0.017624 0.016570 0.003789 -0.009691 0.007094 5C 1s -0.003824 -0.000652 -0.001414 0.005928 0.005569 -0.011992 5C 2s -0.011107 -0.001412 -0.003773 0.014427 0.014581 -0.020072 5C 3s 0.152051 0.017414 0.034067 -0.096620 -0.095975 0.072705 5C 4s -0.242782 -0.016518 0.028665 -0.202065 -0.224493 0.419748 5C 5s -0.334899 -0.052387 0.055135 -0.153160 0.005242 -0.353859 5C 1pz -0.051989 -0.078729 -0.068066 0.019732 -0.056145 0.027908 5C 1px 0.212511 0.256594 0.223764 -0.114388 0.112636 0.006918 5C 1py 0.020233 0.047514 0.039072 -0.000547 0.050752 -0.040996 5C 2pz -0.290855 -0.325639 -0.291081 0.025831 -0.267042 -0.103895 5C 2px 0.898362 0.936756 1.019690 -0.465658 0.563690 -0.123487 5C 2py 0.145620 0.216813 0.152402 0.124999 0.254787 0.094678 5C 3pz -0.411072 -0.143389 -0.129264 0.060694 0.069230 0.260487 5C 3px 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-0.041619 -0.043122 31O 1px 0.020337 -0.048752 0.020815 0.015829 0.031537 -0.048980 31O 1py 0.048966 -0.054146 0.057794 0.017912 0.063542 0.077401 31O 2pz 0.135364 -0.196361 0.253852 0.064138 0.168277 0.232417 31O 2px -0.071815 0.183536 -0.049842 -0.041629 -0.095354 0.116026 31O 2py -0.251802 0.244065 -0.265119 -0.077313 -0.269643 -0.352615 31O 3pz 0.263343 -0.211139 0.383220 0.090390 0.193601 -0.009757 31O 3px -0.507061 0.253570 -0.358839 -0.231005 -0.274047 0.061017 31O 3py -0.366345 0.265612 -0.320292 -0.034241 -0.290373 -0.057317 31O 1dz2 0.092480 -0.021841 -0.034269 0.009330 0.060418 -0.170057 31O 1dxz 0.089825 -0.191367 0.237851 0.070713 0.117668 -0.045557 31O 1dyz 0.189762 -0.258772 0.244527 0.158916 0.196091 0.250255 31O 1dx2y2 0.046894 -0.067530 0.038557 0.003884 0.049715 0.374137 31O 1dxy -0.185699 0.229265 -0.158815 -0.052180 -0.205239 -0.061111 31O 2dz2 -0.098531 0.020808 0.083048 -0.010078 -0.063212 0.211328 31O 2dxz -0.112220 0.236583 -0.286903 -0.094341 -0.148761 0.021114 31O 2dyz -0.272000 0.334729 -0.357761 -0.179947 -0.279325 -0.352657 31O 2dx2y2 -0.124535 0.105070 -0.129495 -0.004967 -0.118460 -0.490146 31O 2dxy 0.258712 -0.294196 0.211742 0.073733 0.277712 0.113317 31O 1f0 -0.040380 0.058870 -0.051357 -0.017224 -0.055719 0.001439 31O 1f+1 0.013796 0.018079 -0.075688 -0.010412 -0.004835 -0.084016 31O 1f-1 -0.008059 0.021411 -0.068967 -0.000251 -0.022273 -0.049732 31O 1f+2 -0.056858 0.008938 -0.050256 0.026581 -0.060393 -0.117597 31O 1f-2 0.092122 -0.121168 0.132109 0.044059 0.106941 0.090079 31O 1f+3 -0.095615 0.069742 -0.090761 -0.002894 -0.094034 -0.161823 31O 1f-3 0.016105 -0.039127 -0.025045 0.025996 0.016559 -0.052505 32O 1s 0.000745 -0.003537 -0.004090 0.001088 -0.000176 0.000691 32O 2s 0.002804 -0.010947 -0.014693 0.003746 -0.000492 0.002179 32O 3s -0.047562 0.140972 0.237772 -0.057790 0.005734 -0.027789 32O 4s 0.116965 -0.383199 -0.564491 0.138803 -0.008103 0.071269 32O 5s 0.034697 0.425877 -0.181244 0.008183 -0.012646 -0.098591 32O 1pz 0.132836 0.012801 -0.002820 0.221685 -0.197590 -0.002411 32O 1px 0.056674 0.006820 -0.045460 0.088768 -0.073120 0.007644 32O 1py -0.011584 0.007303 0.026976 -0.013577 0.004360 -0.001418 32O 2pz -0.739776 -0.070364 0.013285 -1.260727 1.147919 0.010376 32O 2px -0.316774 -0.047763 0.249516 -0.505968 0.426186 -0.020706 32O 2py 0.066357 -0.044126 -0.214899 0.078390 -0.027438 0.018630 32O 3pz -0.177975 -0.070070 0.006717 -0.283017 0.297604 -0.002197 32O 3px -0.084469 0.163603 0.013899 -0.120958 0.092209 0.022368 32O 3py 0.017818 0.086737 -0.119470 0.007750 -0.007860 -0.100376 32O 1dz2 0.075141 0.042811 0.077401 0.203982 -0.227266 -0.007888 32O 1dxz -0.140783 0.016153 0.067395 -0.308944 0.287175 0.004044 32O 1dyz 0.296426 0.036969 -0.005224 0.439743 -0.367906 -0.025368 32O 1dx2y2 -0.035853 -0.061168 0.018599 -0.110754 0.125292 -0.016646 32O 1dxy 0.109928 -0.016974 -0.125706 0.172754 -0.150291 0.075919 32O 2dz2 -0.208153 -0.068554 -0.141211 -0.438433 0.455934 0.011719 32O 2dxz 0.343516 -0.001263 -0.152188 0.638400 -0.574602 -0.002752 32O 2dyz -0.554889 -0.065880 0.020875 -0.887531 0.784169 0.025760 32O 2dx2y2 0.111183 0.058401 -0.026388 0.237447 -0.239633 0.017419 32O 2dxy -0.228419 0.013557 0.197583 -0.363504 0.311692 -0.071813 32O 1f0 0.013315 -0.023656 -0.094889 0.004544 0.013977 0.010813 32O 1f+1 -0.037804 0.010917 0.061209 -0.055818 0.042820 -0.006040 32O 1f-1 -0.118777 -0.036401 -0.101547 -0.233193 0.233275 0.008900 32O 1f+2 0.024566 0.020546 0.062339 0.038894 -0.043676 -0.008702 32O 1f-2 0.230230 0.013754 -0.101831 0.405129 -0.352585 0.009570 32O 1f+3 -0.029755 0.004984 0.030059 -0.045610 0.038941 -0.004341 32O 1f-3 -0.117647 -0.004984 0.033884 -0.208518 0.180120 0.009947 33O 1s 0.002631 -0.003523 -0.002040 -0.002477 -0.000125 -0.001623 33O 2s 0.008620 -0.011387 -0.006358 -0.008522 -0.000516 -0.005885 33O 3s -0.100008 0.135854 0.072858 0.106608 0.004184 0.082437 33O 4s 0.021960 -0.090566 0.055507 -0.108101 -0.109137 -0.226829 33O 5s 0.941026 -1.172787 -1.115116 -0.739353 0.717914 -0.367613 33O 1pz -0.071411 0.072889 0.072992 0.048287 -0.015778 0.058567 33O 1px 0.054433 -0.058414 -0.033954 -0.044136 0.007960 0.004460 33O 1py -0.036491 0.022087 0.020641 0.007758 -0.016725 0.036056 33O 2pz 0.275106 -0.304206 -0.313998 -0.194489 0.104230 -0.265530 33O 2px -0.163982 0.218279 0.088056 0.172603 -0.037292 0.022615 33O 2py 0.169898 -0.104550 -0.113894 -0.041196 0.092244 -0.123147 33O 3pz 0.366969 -0.341630 -0.501557 -0.232797 0.150519 -0.052260 33O 3px -0.328752 0.320269 0.437475 0.302190 -0.290348 0.023319 33O 3py 0.202756 -0.088871 -0.055596 -0.044849 0.028352 -0.061989 33O 1dz2 -0.069569 0.180778 0.153361 0.075108 -0.026081 0.247588 33O 1dxz 0.294630 -0.356607 -0.329716 -0.177805 0.095005 -0.066398 33O 1dyz -0.151900 0.162749 0.086661 0.109660 -0.094149 0.090036 33O 1dx2y2 -0.148736 0.104871 0.103735 0.051988 -0.061216 -0.091243 33O 1dxy 0.157802 -0.118736 -0.011800 -0.037958 0.061139 -0.115464 33O 2dz2 0.130567 -0.237817 -0.272682 -0.092918 0.060617 -0.314622 33O 2dxz -0.378893 0.449042 0.420039 0.256099 -0.129733 0.127105 33O 2dyz 0.222435 -0.204432 -0.140730 -0.123175 0.135616 -0.116227 33O 2dx2y2 0.147132 -0.123261 -0.076243 -0.095689 0.050792 0.103930 33O 2dxy -0.237206 0.160034 0.064624 0.052196 -0.105643 0.143823 33O 1f0 -0.006939 0.019730 -0.030052 0.029637 0.006484 -0.035161 33O 1f+1 -0.114212 0.124317 0.172508 0.061614 -0.032103 0.123454 33O 1f-1 0.059878 -0.022737 -0.048204 -0.005101 0.019130 -0.016620 33O 1f+2 0.076633 -0.102480 -0.060550 -0.086871 0.013064 -0.010071 33O 1f-2 -0.130838 0.076229 0.076074 0.030515 -0.059235 0.051096 33O 1f+3 0.012448 -0.021732 0.023464 -0.032451 -0.004944 0.035553 33O 1f-3 -0.077921 0.038597 0.019040 0.020426 -0.032061 0.044174 34O 1s -0.002102 0.002866 -0.001708 -0.002784 0.000416 0.002137 34O 2s -0.006762 0.009138 -0.005291 -0.009458 0.001679 0.008051 34O 3s 0.073196 -0.107749 0.060455 0.112719 -0.021868 -0.119629 34O 4s 0.045251 0.060363 0.069511 -0.054275 0.155593 0.381707 34O 5s -0.808229 0.957945 -1.062076 -0.947027 -0.624919 0.386122 34O 1pz 0.009339 -0.008898 0.027747 0.007953 0.005231 -0.045346 34O 1px 0.075140 -0.072545 0.065039 0.083204 0.003655 -0.029062 34O 1py -0.047994 0.031260 -0.032645 -0.021329 -0.019545 0.076180 34O 2pz -0.059548 0.048882 -0.143280 -0.045521 -0.041398 0.165886 34O 2px -0.228892 0.280677 -0.234531 -0.301790 -0.029115 0.223153 34O 2py 0.207994 -0.141565 0.170407 0.090162 0.117459 -0.286771 34O 3pz -0.032107 0.031122 -0.069836 0.010326 0.071533 0.066301 34O 3px -0.397494 0.350709 -0.608184 -0.432267 -0.313892 0.055428 34O 3py 0.247476 -0.150478 0.148265 0.070692 0.066296 -0.113032 34O 1dz2 -0.166043 0.189508 -0.207401 -0.152676 -0.067149 0.016037 34O 1dxz -0.009497 -0.075191 0.103236 0.071459 -0.028127 -0.284809 34O 1dyz -0.004263 0.026141 -0.048514 -0.072830 -0.028378 0.016120 34O 1dx2y2 0.235344 -0.224094 0.245523 0.201750 0.057304 0.051405 34O 1dxy -0.256841 0.261249 -0.145126 -0.160348 -0.122460 0.353426 34O 2dz2 0.205643 -0.230980 0.249723 0.206195 0.081389 -0.058841 34O 2dxz -0.028409 0.107803 -0.198806 -0.087978 -0.000906 0.340323 34O 2dyz 0.004002 -0.031863 0.063286 0.076741 0.030032 -0.015308 34O 2dx2y2 -0.253149 0.265386 -0.278015 -0.278605 -0.044382 -0.007042 34O 2dxy 0.373604 -0.337587 0.255480 0.202542 0.203093 -0.442075 34O 1f0 0.017979 -0.012197 0.062539 0.007374 0.002707 -0.073412 34O 1f+1 0.076121 -0.080488 0.088647 0.092704 0.007009 -0.042378 34O 1f-1 -0.052046 0.035345 -0.041954 -0.027130 -0.023760 0.040251 34O 1f+2 -0.018395 0.031171 -0.086718 -0.018926 -0.014295 0.089525 34O 1f-2 0.018428 -0.008968 0.044137 0.007223 0.008426 0.018372 34O 1f+3 0.019456 -0.056386 0.027136 0.094367 -0.026707 0.005992 34O 1f-3 -0.168630 0.113549 -0.122271 -0.070596 -0.077472 0.143682 35O 1s -0.000756 0.002947 0.001476 -0.000802 -0.001948 -0.002401 35O 2s -0.002470 0.009456 0.004667 -0.002403 -0.006334 -0.008503 35O 3s 0.035493 -0.112584 -0.057102 0.037317 0.074851 0.117870 35O 4s 0.070497 0.037411 -0.064333 -0.236593 -0.025263 -0.279327 35O 5s -1.113371 1.174226 1.124048 0.498544 -0.733036 -0.718409 35O 1pz 0.017377 -0.018882 -0.046709 0.003652 0.027253 0.060137 35O 1px 0.026182 -0.071928 -0.050453 -0.013755 0.050097 0.034315 35O 1py 0.037396 -0.039404 -0.035804 -0.009422 0.045097 0.045963 35O 2pz -0.116485 0.103053 0.235286 -0.007313 -0.126455 -0.246782 35O 2px -0.124690 0.280667 0.188727 0.022672 -0.177959 -0.215457 35O 2py -0.188261 0.172882 0.163546 0.034965 -0.187205 -0.195849 35O 3pz 0.002364 0.072079 0.162190 -0.103077 -0.057357 -0.026216 35O 3px -0.562659 0.369077 0.577458 0.129667 -0.307629 -0.173395 35O 3py -0.287955 0.208485 0.243113 -0.003750 -0.227629 -0.155489 35O 1dz2 -0.074563 0.143063 0.130549 0.028692 -0.106347 0.023215 35O 1dxz 0.039155 -0.166245 -0.176563 0.011905 0.077916 0.298281 35O 1dyz 0.072585 -0.122379 -0.115761 -0.074134 0.064262 0.113838 35O 1dx2y2 0.046003 -0.144617 -0.182513 -0.029743 0.062981 -0.024124 35O 1dxy 0.241570 -0.297057 -0.195808 -0.090548 0.243339 0.152765 35O 2dz2 0.097879 -0.176620 -0.144411 -0.036912 0.135025 0.010544 35O 2dxz -0.110717 0.224024 0.312306 -0.024103 -0.135935 -0.386393 35O 2dyz -0.115856 0.155173 0.180667 0.068094 -0.098109 -0.153933 35O 2dx2y2 -0.022026 0.169342 0.186367 0.036698 -0.056520 -0.002725 35O 2dxy -0.330334 0.372743 0.268035 0.104273 -0.325329 -0.223200 35O 1f0 0.043119 -0.047572 -0.111124 0.022266 0.047138 0.097637 35O 1f+1 0.006116 -0.054692 -0.010292 -0.026562 0.021285 0.015564 35O 1f-1 0.039325 -0.045948 -0.018897 -0.018995 0.029836 0.018086 35O 1f+2 -0.024928 0.036110 0.078476 -0.011881 -0.028484 -0.084497 35O 1f-2 -0.054971 0.053500 0.127029 -0.019008 -0.063412 -0.080768 35O 1f+3 -0.065663 -0.007169 0.006164 -0.011074 -0.048582 -0.031235 35O 1f-3 0.082978 -0.111687 -0.076097 -0.027694 0.096308 0.060988 714 715 716 717 718 719 7.17510 7.18030 7.19638 7.19790 7.20929 7.21966 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000253 -0.005871 -0.000276 -0.000286 0.000168 0.000219 0Cu 2s -0.000517 -0.010629 -0.000802 -0.000891 0.000222 0.000443 0Cu 3s -0.004358 -0.098900 -0.005141 -0.005431 0.002696 0.003762 0Cu 4s 0.008923 0.190096 0.012534 0.013371 -0.004916 -0.007498 0Cu 5s -0.018208 -0.192620 -0.034991 -0.038216 0.000733 -0.003569 0Cu 6s 0.027608 0.200955 0.055259 0.087222 -0.036803 0.002815 0Cu 1pz 0.005556 -0.000481 0.001832 -0.002331 -0.002198 -0.000959 0Cu 1px 0.002454 0.000665 0.000416 -0.001231 -0.001183 -0.000477 0Cu 1py -0.000646 -0.000211 -0.002389 -0.004166 0.000777 0.000744 0Cu 2pz -0.018755 0.002669 -0.009701 0.010181 0.008710 0.004053 0Cu 2px -0.009066 -0.004820 -0.002377 0.005490 0.004817 0.002033 0Cu 2py 0.003028 0.000711 0.010200 0.017007 -0.003505 -0.002877 0Cu 3pz -0.009709 -0.010686 0.041022 -0.024400 -0.012218 -0.008203 0Cu 3px 0.005192 0.027011 0.011206 -0.015072 -0.008327 -0.004014 0Cu 3py -0.009429 -0.000742 -0.022453 -0.029594 0.009566 0.002172 0Cu 1dz2 0.000938 0.002081 0.007243 -0.001659 0.008905 -0.008885 0Cu 1dxz 0.003183 0.005134 -0.002742 0.001115 -0.000516 0.002790 0Cu 1dyz 0.007607 -0.000533 0.016861 -0.007065 0.026386 -0.021031 0Cu 1dx2y2 0.000995 -0.005771 0.001571 -0.000450 0.001919 -0.001301 0Cu 1dxy 0.002224 -0.001337 0.005875 -0.004436 0.009154 -0.008916 0Cu 2dz2 -0.002460 -0.005351 -0.034360 0.010708 -0.036283 0.005267 0Cu 2dxz -0.014464 -0.013822 0.013599 -0.006131 0.001984 -0.005161 0Cu 2dyz -0.031719 0.001375 -0.076238 0.032723 -0.104729 0.008725 0Cu 2dx2y2 -0.006071 0.015102 -0.006484 0.003201 -0.009633 -0.002539 0Cu 2dxy -0.010971 0.003520 -0.030441 0.015152 -0.036822 0.005371 0Cu 3dz2 0.003033 -0.001398 0.139473 -0.044244 0.168874 0.064124 0Cu 3dxz 0.065583 0.011484 -0.038714 -0.008431 -0.038701 0.000142 0Cu 3dyz 0.132412 -0.007540 0.351562 -0.138380 0.400896 0.170328 0Cu 3dx2y2 0.037348 -0.008210 0.053860 -0.004205 0.033470 0.025808 0Cu 3dxy 0.042588 0.000037 0.119856 -0.093867 0.156805 0.063890 0Cu 4pz 0.137403 0.052857 -0.192396 0.084449 0.042939 0.015561 0Cu 4px 0.013530 -0.164664 -0.056912 0.053079 0.034687 0.010429 0Cu 4py 0.049454 0.008079 0.079822 0.088780 -0.041781 0.026649 0Cu 4dz2 -0.119459 0.110235 -0.424900 0.213270 -0.164416 0.358366 0Cu 4dxz 0.117751 0.140882 0.181805 -0.322866 -0.201001 -0.074203 0Cu 4dyz -0.061491 0.038068 -0.684178 0.430235 -1.069431 0.953968 0Cu 4dx2y2 0.055657 -0.206025 0.100695 0.159032 -0.298499 0.124883 0Cu 4dxy -0.070314 -0.002831 -0.505092 -0.247684 -0.350166 0.385738 0Cu 1f0 -0.005136 -0.004127 0.010605 -0.008639 0.005995 -0.002936 0Cu 1f+1 0.024526 0.003782 -0.010026 -0.000978 -0.010916 0.006947 0Cu 1f-1 0.047154 0.000891 -0.008256 -0.008433 0.004554 -0.007135 0Cu 1f+2 -0.056660 0.007135 0.024416 -0.000851 0.010629 -0.003170 0Cu 1f-2 -0.012825 0.004649 -0.014458 -0.000922 -0.017694 0.023266 0Cu 1f+3 0.030856 0.005959 -0.005683 0.005807 -0.001453 -0.005085 0Cu 1f-3 0.002764 0.003924 0.006466 -0.012034 0.011378 -0.009489 1Cu 1s 0.000201 -0.005983 0.000159 0.000236 -0.000181 0.000157 1Cu 2s 0.000414 -0.010983 0.000564 0.000772 -0.000251 0.000349 1Cu 3s 0.003458 -0.101032 0.003133 0.004538 -0.002921 0.002753 1Cu 4s -0.007091 0.195701 -0.008505 -0.011424 0.005432 -0.005700 1Cu 5s 0.013979 -0.209625 0.031895 0.035570 -0.007825 -0.008702 1Cu 6s -0.025064 0.213643 -0.053768 -0.085094 0.039589 0.009245 1Cu 1pz 0.004934 0.000543 0.001774 -0.001935 -0.001578 0.000918 1Cu 1px 0.002270 -0.000937 0.000276 -0.001157 -0.000974 0.000495 1Cu 1py -0.000629 0.000187 -0.002036 -0.003557 0.000629 -0.000746 1Cu 2pz -0.016415 -0.002978 -0.009465 0.008655 0.006357 -0.003840 1Cu 2px -0.008367 0.006105 -0.001725 0.005180 0.004040 -0.002118 1Cu 2py 0.002941 -0.000653 0.008828 0.014666 -0.002928 0.002830 1Cu 3pz -0.011774 0.011696 0.041059 -0.023467 -0.011184 0.007210 1Cu 3px 0.004560 -0.030882 0.009620 -0.014493 -0.008228 0.004202 1Cu 3py -0.009176 0.001213 -0.021346 -0.028027 0.009166 -0.001339 1Cu 1dz2 0.000007 0.001933 -0.007412 0.001473 -0.008682 -0.009144 1Cu 1dxz -0.004605 0.004935 0.003415 -0.000917 0.000918 0.002754 1Cu 1dyz -0.007808 -0.000454 -0.016441 0.006597 -0.024486 -0.022008 1Cu 1dx2y2 -0.001454 -0.005426 -0.001715 0.000351 -0.001686 -0.001401 1Cu 1dxy -0.002314 -0.001089 -0.005776 0.004833 -0.008461 -0.009194 1Cu 2dz2 -0.000305 -0.004809 0.034460 -0.010065 0.035947 0.008375 1Cu 2dxz 0.018611 -0.012823 -0.015461 0.005659 -0.003026 -0.005358 1Cu 2dyz 0.031976 0.000869 0.073539 -0.031033 0.100008 0.018090 1Cu 2dx2y2 0.007271 0.013570 0.006636 -0.002979 0.009152 -0.001401 1Cu 2dxy 0.011216 0.002248 0.029670 -0.016022 0.035073 0.008591 1Cu 3dz2 0.001244 -0.003373 -0.136849 0.041676 -0.166979 0.040973 1Cu 3dxz -0.071695 0.007305 0.040521 0.008919 0.039213 0.003919 1Cu 3dyz -0.130324 -0.004811 -0.338731 0.132441 -0.389965 0.108465 1Cu 3dx2y2 -0.038274 -0.001575 -0.052847 0.004699 -0.033156 0.018674 1Cu 3dxy -0.042170 0.004510 -0.115420 0.093611 -0.152549 0.040732 1Cu 4pz 0.120727 -0.056025 -0.196052 0.102720 0.072892 -0.008737 1Cu 4px 0.008109 0.176156 -0.052679 0.053365 0.045060 -0.010183 1Cu 4py 0.049296 -0.012393 0.090217 0.112806 -0.047345 -0.031911 1Cu 4dz2 0.102172 0.103231 0.429739 -0.212231 0.140580 0.356811 1Cu 4dxz -0.091868 0.142272 -0.187711 0.324412 0.193499 -0.063556 1Cu 4dyz 0.052862 0.027621 0.672133 -0.413852 0.984504 0.975057 1Cu 4dx2y2 -0.048540 -0.199935 -0.111341 -0.155706 0.290080 0.140253 1Cu 4dxy 0.071126 -0.013062 0.498472 0.243499 0.319302 0.391481 1Cu 1f0 -0.004790 0.003725 0.012335 -0.006835 0.003735 0.002956 1Cu 1f+1 0.023657 -0.003942 -0.010292 0.000280 -0.008888 -0.007655 1Cu 1f-1 0.046146 -0.001703 -0.007637 -0.002539 0.006897 0.007943 1Cu 1f+2 -0.054683 -0.007711 0.026168 -0.003080 0.004897 0.002664 1Cu 1f-2 -0.012076 -0.005270 -0.012435 0.001877 -0.017853 -0.026030 1Cu 1f+3 0.029943 -0.005894 -0.007526 0.005310 0.001778 0.005948 1Cu 1f-3 0.002489 -0.004571 0.007482 -0.010474 0.010212 0.010162 2C 1s 0.003261 0.002663 -0.001636 0.003120 0.000959 -0.000879 2C 2s 0.004508 0.002506 -0.001931 0.002695 0.000780 -0.001553 2C 3s -0.108315 0.089272 0.025094 0.116613 0.045602 0.082128 2C 4s -0.022973 -0.651452 0.111821 -0.777862 -0.265914 -0.102568 2C 5s -0.787161 -0.234212 0.276502 0.720429 0.271380 0.634701 2C 1pz -0.021279 -0.000509 0.007045 -0.003194 -0.003929 0.007015 2C 1px -0.005383 0.001082 0.012180 -0.002292 0.006931 0.005429 2C 1py -0.015365 -0.000653 0.003148 -0.005026 0.003844 0.002881 2C 2pz -0.103173 -0.392784 0.163480 -0.451387 -0.131676 0.006424 2C 2px -0.054868 -0.089464 -0.076612 -0.062511 -0.127061 -0.018184 2C 2py 0.009923 -0.248851 0.055950 -0.291537 -0.149024 -0.040082 2C 3pz -0.175776 -0.050539 0.051226 0.193560 0.131012 0.186370 2C 3px -0.014035 0.013456 -0.105453 0.091091 -0.077960 0.046382 2C 3py -0.222000 -0.106322 0.076018 0.092048 0.012546 0.079981 2C 1dz2 0.008616 -0.023191 0.012749 -0.033158 -0.006235 -0.013748 2C 1dxz -0.007610 -0.011016 -0.004053 -0.012185 -0.022923 -0.006752 2C 1dyz -0.003434 -0.027974 0.008013 -0.034520 -0.011449 -0.004659 2C 1dx2y2 -0.000101 0.013693 -0.001691 0.020164 0.007302 0.006907 2C 1dxy -0.011374 -0.002102 -0.005911 0.003731 -0.013745 0.004687 2C 2dz2 -0.012992 -0.071395 0.053798 -0.100983 0.030156 0.019353 2C 2dxz -0.037881 -0.026014 -0.074410 0.003800 -0.087042 0.015608 2C 2dyz -0.041981 -0.144632 0.061410 -0.153811 -0.064907 -0.012853 2C 2dx2y2 0.052004 0.044555 -0.049081 0.031507 0.012584 -0.033659 2C 2dxy -0.012442 -0.020876 -0.044643 -0.002342 -0.072349 -0.010971 2C 1f0 -0.004714 -0.016718 0.025747 -0.030157 0.031302 0.001848 2C 1f+1 -0.065183 -0.025321 -0.003547 -0.009218 -0.034416 0.021621 2C 1f-1 0.010077 -0.022409 0.006453 -0.028891 -0.000565 -0.005235 2C 1f+2 0.028842 0.027853 -0.033080 0.026330 -0.006777 -0.014074 2C 1f-2 -0.001669 -0.010538 -0.032816 -0.004244 -0.039318 -0.009515 2C 1f+3 -0.008559 0.006280 -0.012438 0.015448 -0.016129 0.005868 2C 1f-3 -0.032361 -0.025643 0.018239 -0.022828 -0.004203 0.009355 3C 1s 0.001638 0.002712 -0.003668 -0.000653 0.001547 0.000755 3C 2s 0.002463 0.002544 -0.003530 -0.000347 0.001390 0.001406 3C 3s -0.090987 0.088707 -0.069491 -0.049288 0.064383 -0.083022 3C 4s 0.119175 -0.664733 0.676197 0.242379 -0.406317 0.116652 3C 5s -0.614985 -0.261165 -0.396238 -0.213866 0.412337 -0.601157 3C 1pz -0.009898 -0.001258 0.012357 -0.006177 -0.000659 -0.003697 3C 1px -0.008403 0.001822 -0.007659 -0.000065 -0.006598 0.004691 3C 1py 0.012738 0.000407 -0.011517 0.000003 0.000792 0.009167 3C 2pz 0.062286 -0.219844 0.179886 0.136721 -0.164804 0.051027 3C 2px 0.068256 -0.156012 0.266707 0.036547 0.002103 -0.031112 3C 2py -0.008109 0.403226 -0.394608 -0.162023 0.226254 -0.018399 3C 3pz -0.144855 -0.101637 -0.035474 -0.001384 0.017465 -0.062799 3C 3px -0.072565 -0.060564 0.079596 -0.062309 0.146659 -0.048027 3C 3py 0.146796 0.048922 0.155504 0.093136 -0.086718 0.184128 3C 1dz2 -0.006579 0.002156 -0.002395 -0.001654 -0.007626 -0.005331 3C 1dxz 0.004497 -0.010745 0.019140 0.001758 0.001475 0.011484 3C 1dyz 0.001565 0.024764 -0.024069 -0.011606 0.021925 0.001432 3C 1dx2y2 -0.008583 0.025610 -0.024299 -0.020769 0.029770 -0.009712 3C 1dxy -0.008253 0.015314 -0.024752 -0.003676 -0.003622 -0.015705 3C 2dz2 -0.025302 0.014601 -0.044241 0.015664 -0.011403 -0.026998 3C 2dxz 0.001932 -0.055452 0.082961 0.011386 0.017983 -0.001816 3C 2dyz 0.006560 0.126006 -0.091600 -0.081235 0.096962 -0.022622 3C 2dx2y2 0.017931 0.066346 -0.016795 -0.023298 0.087271 0.034077 3C 2dxy -0.017778 0.085420 -0.164737 0.000182 -0.042428 0.019099 3C 1f0 -0.020189 0.000458 0.001108 -0.002311 0.001588 -0.008290 3C 1f+1 -0.016920 -0.022595 0.025662 0.006319 -0.012442 -0.004464 3C 1f-1 0.009882 0.000362 0.012241 -0.012294 0.009081 0.009724 3C 1f+2 -0.000892 0.020054 0.002710 -0.018368 0.046143 -0.004306 3C 1f-2 0.013080 0.024866 -0.038818 -0.000489 -0.011009 0.008778 3C 1f+3 -0.006633 -0.029531 0.057886 -0.009875 0.023076 0.002168 3C 1f-3 0.036535 0.027580 -0.005818 -0.011750 0.046325 0.026193 4C 1s 0.008385 0.028175 -0.008949 0.034115 0.012522 0.013028 4C 2s 0.011399 0.073933 -0.019979 0.090034 0.033944 0.040531 4C 3s -0.029116 -0.490825 0.065105 -0.430566 -0.178537 -0.153801 4C 4s -0.196804 -1.295520 0.669243 -2.729354 -0.985413 -1.629005 4C 5s 0.433179 -0.574987 0.064414 -1.176217 -0.404550 -1.570670 4C 1pz -0.047611 -0.127019 -0.011491 -0.124614 -0.103117 -0.069187 4C 1px 0.055423 -0.025210 0.130765 -0.079899 0.157542 -0.012734 4C 1py -0.005038 -0.088487 0.053514 -0.106163 -0.009266 -0.049154 4C 2pz 0.173516 -0.934048 -0.021501 -1.388149 -1.005387 -0.804124 4C 2px 0.326322 -0.203564 0.980186 -0.673793 1.076758 -0.175295 4C 2py 0.258037 -0.623277 0.255910 -1.099825 -0.101618 -0.539763 4C 3pz -0.542220 -0.367624 0.089300 0.375953 -0.080465 0.104809 4C 3px 0.018846 -0.067891 0.579395 -0.137360 0.631780 0.020786 4C 3py -0.289985 -0.214885 0.145457 0.120042 0.272213 0.078181 4C 1dz2 0.045528 0.075480 -0.087378 0.099026 -0.058472 0.004521 4C 1dxz 0.120158 0.117192 0.047451 0.099997 0.178076 0.029920 4C 1dyz 0.063586 -0.006969 -0.017215 -0.044791 -0.022555 -0.049693 4C 1dx2y2 -0.098198 -0.182344 0.084482 -0.223145 -0.071436 -0.058752 4C 1dxy 0.011633 -0.092689 0.105549 -0.152528 0.057163 -0.047946 4C 2dz2 0.343726 0.198874 -0.177381 0.197110 -0.031870 -0.180971 4C 2dxz 0.369090 0.176523 -0.122398 0.188307 0.152934 -0.148074 4C 2dyz 0.338185 0.106808 -0.130423 0.057601 -0.004313 -0.262596 4C 2dx2y2 -0.475040 -0.242161 0.229240 -0.274485 -0.073229 0.151379 4C 2dxy -0.075457 -0.090383 0.105229 -0.152112 0.060310 -0.042438 4C 1f0 -0.043791 -0.018311 -0.013295 0.006379 -0.063225 0.011448 4C 1f+1 0.027291 -0.038819 0.030325 -0.032036 0.045302 0.000038 4C 1f-1 0.052600 -0.063011 -0.022207 -0.079082 -0.071381 -0.063432 4C 1f+2 0.012319 0.042020 0.012859 0.034398 0.024237 0.005566 4C 1f-2 0.061628 -0.027874 0.059064 -0.063207 0.060070 -0.039342 4C 1f+3 0.064055 -0.013740 0.002470 -0.033525 0.035653 -0.022389 4C 1f-3 -0.033864 -0.017243 0.001336 0.003595 -0.015968 0.015911 5C 1s -0.000864 0.027687 -0.031831 -0.011371 0.018593 -0.013717 5C 2s -0.009561 0.072154 -0.080793 -0.031725 0.049271 -0.042407 5C 3s 0.068269 -0.493152 0.384490 0.163531 -0.240903 0.172996 5C 4s 0.335812 -1.173824 2.366975 0.949345 -1.488531 1.623107 5C 5s 0.371882 -0.480085 0.931000 0.439629 -0.660382 1.574904 5C 1pz 0.021592 -0.074744 0.119027 0.016753 0.009923 0.054766 5C 1px -0.045643 -0.053510 -0.072844 0.085736 -0.200965 0.002169 5C 1py -0.016499 0.122319 -0.152829 -0.029861 0.045759 -0.077942 5C 2pz 0.318147 -0.530128 1.048508 0.141431 -0.132441 0.523118 5C 2px -0.093029 -0.346560 -0.461599 0.650732 -1.491064 0.180257 5C 2py -0.550030 0.891929 -1.381519 -0.557749 0.551578 -0.835295 5C 3pz -0.183411 -0.183299 0.111299 -0.228008 0.258604 -0.048599 5C 3px -0.267409 -0.139554 -0.534248 0.178739 -0.600133 -0.059230 5C 3py 0.425157 0.357992 -0.021338 0.093394 -0.314394 0.069075 5C 1dz2 0.001183 0.104264 -0.092222 -0.070389 0.122982 -0.040006 5C 1dxz 0.005250 0.111476 -0.183652 -0.015041 0.002448 -0.049801 5C 1dyz -0.055831 0.049706 -0.120614 -0.014532 -0.008294 -0.077229 5C 1dx2y2 -0.061549 -0.175028 0.151001 0.083618 -0.192975 0.028057 5C 1dxy -0.001218 -0.055512 0.152656 -0.037886 0.102799 0.028327 5C 2dz2 0.056272 0.085067 -0.129038 -0.052569 0.100299 0.024215 5C 2dxz 0.192095 0.172487 -0.270671 0.011001 0.011512 0.085683 5C 2dyz -0.117383 -0.062260 0.023737 -0.010246 -0.024121 -0.245095 5C 2dx2y2 -0.330439 -0.326075 0.432417 0.062694 -0.232237 -0.265779 5C 2dxy -0.187857 -0.135043 0.211313 -0.035083 0.058783 -0.101464 5C 1f0 -0.036384 0.035005 -0.048721 -0.033849 0.046529 -0.036812 5C 1f+1 0.009172 -0.013382 0.001263 -0.001415 0.005843 -0.021957 5C 1f-1 -0.000951 -0.001120 -0.024779 0.030679 -0.035066 -0.025074 5C 1f+2 -0.073470 0.023754 -0.035046 -0.008272 -0.048282 -0.089442 5C 1f-2 -0.008764 0.051090 -0.009444 -0.036977 0.086400 -0.005154 5C 1f+3 0.002417 -0.064112 0.036876 0.044961 -0.092489 -0.021031 5C 1f-3 0.014956 0.020455 -0.042413 0.025301 -0.076432 -0.036929 6C 1s 0.001378 0.026767 0.032663 0.011361 -0.017359 -0.014821 6C 2s 0.010885 0.069898 0.082798 0.031741 -0.045979 -0.045141 6C 3s -0.073946 -0.482103 -0.393467 -0.167685 0.237252 0.185664 6C 4s -0.376924 -1.112250 -2.423674 -0.927256 1.320329 1.705224 6C 5s -0.396306 -0.458430 -0.957873 -0.422444 0.530780 1.602293 6C 1pz 0.027542 0.069548 0.120308 0.018772 0.009839 -0.055989 6C 1px -0.059554 0.061280 -0.069081 0.080101 -0.188731 -0.008255 6C 1py -0.021831 -0.116863 -0.155840 -0.031027 0.042254 0.081755 6C 2pz 0.345256 0.500507 1.054468 0.149504 -0.106060 -0.529042 6C 2px -0.138094 0.375631 -0.436133 0.621024 -1.440828 -0.246883 6C 2py -0.579678 -0.852726 -1.403473 -0.559523 0.491589 0.860133 6C 3pz -0.173362 0.176970 0.121795 -0.228126 0.276197 0.052481 6C 3px -0.284905 0.159268 -0.513196 0.168343 -0.578800 0.044117 6C 3py 0.412305 -0.351423 -0.046633 0.098515 -0.352983 -0.073370 6C 1dz2 -0.004775 0.101748 0.094604 0.066723 -0.113086 -0.043177 6C 1dxz 0.005530 0.105184 0.189338 0.020141 -0.004399 -0.057093 6C 1dyz 0.063870 0.047050 0.124195 0.018176 0.005580 -0.081294 6C 1dx2y2 0.067465 -0.170123 -0.154049 -0.078169 0.176751 0.033212 6C 1dxy -0.013781 -0.051701 -0.160957 0.030130 -0.088732 0.035445 6C 2dz2 -0.067355 0.077844 0.125938 0.038148 -0.073797 0.034558 6C 2dxz -0.168015 0.165085 0.292699 0.007222 -0.033952 0.051694 6C 2dyz 0.132900 -0.055949 -0.012036 0.020301 0.016774 -0.262339 6C 2dx2y2 0.345713 -0.305392 -0.428472 -0.046298 0.203022 -0.273074 6C 2dxy 0.159236 -0.134144 -0.246401 0.009950 -0.005296 -0.052720 6C 1f0 -0.027548 -0.032707 -0.043061 -0.027522 0.032615 0.027887 6C 1f+1 0.004360 0.012011 -0.000428 -0.004249 0.009610 0.026993 6C 1f-1 -0.011386 -0.001316 -0.032058 0.022870 -0.021617 0.034983 6C 1f+2 -0.097561 -0.028034 -0.053464 -0.024270 -0.020287 0.113929 6C 1f-2 -0.000624 -0.048608 -0.003666 -0.030676 0.075389 -0.000044 6C 1f+3 -0.017734 0.058047 0.020202 0.031518 -0.061907 0.043393 6C 1f-3 -0.007747 -0.024938 -0.061155 0.008855 -0.043171 0.061925 7C 1s -0.008355 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-0.001565 -0.037496 31O 1f-1 0.015374 -0.024465 -0.022373 -0.011174 0.016768 -0.021627 31O 1f+2 0.106971 0.001008 0.043857 0.010932 0.043168 -0.110010 31O 1f-2 0.026479 0.141040 0.240471 0.029361 -0.010498 -0.052919 31O 1f+3 0.108647 -0.043095 -0.075147 0.023352 0.002870 -0.102230 31O 1f-3 0.081357 0.061056 0.149108 0.015455 0.020882 -0.134632 32O 1s 0.000049 -0.004042 0.000891 0.001440 0.000307 0.000181 32O 2s 0.000134 -0.012662 0.003198 0.005672 0.001174 0.000588 32O 3s -0.000396 0.173315 -0.053796 -0.104538 -0.021039 -0.008467 32O 4s 0.006134 -0.488014 0.122724 0.253466 0.052200 0.022100 32O 5s -0.048943 0.514582 0.088168 0.198700 0.019648 -0.015284 32O 1pz -0.044494 0.002985 -0.034398 0.006887 -0.104012 -0.025943 32O 1px -0.014115 -0.005724 -0.002504 0.023865 -0.035510 -0.009013 32O 1py 0.002617 0.008391 -0.004264 -0.011203 -0.001340 0.000469 32O 2pz 0.236907 -0.010143 0.188069 -0.023969 0.623829 0.148966 32O 2px 0.086217 0.004955 0.006506 -0.137878 0.210353 0.052339 32O 2py 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0.012970 -0.005291 -0.026565 0.022346 0.002966 32O 1f-1 0.046779 -0.036310 0.051909 0.042848 0.127911 0.033846 32O 1f+2 -0.008908 0.015822 -0.028364 -0.025188 -0.036942 -0.009446 32O 1f-2 -0.071871 -0.019399 -0.018229 0.048452 -0.163498 -0.043739 32O 1f+3 0.007823 0.002557 0.000154 -0.018009 0.022153 0.006163 32O 1f-3 0.038195 0.005243 0.012185 -0.014062 0.081295 0.020691 33O 1s -0.001449 0.007414 -0.000667 -0.008108 -0.007004 0.004555 33O 2s -0.005643 0.023287 -0.002184 -0.025830 -0.023022 0.013409 33O 3s 0.086151 -0.272908 0.025629 0.314215 0.289895 -0.152536 33O 4s -0.248951 0.401615 0.070692 -0.520650 -0.367769 0.192449 33O 5s -0.494069 1.159436 -0.396505 -1.465019 -2.057796 0.371747 33O 1pz 0.065394 -0.098845 -0.014773 0.100343 0.083677 -0.022438 33O 1px 0.023266 0.114747 -0.026214 -0.150046 -0.136819 0.088840 33O 1py 0.051746 -0.014263 -0.012031 0.003661 -0.007719 0.019594 33O 2pz -0.308049 0.370265 0.039889 -0.385742 -0.384447 0.053531 33O 2px -0.001489 -0.418868 0.102844 0.583071 0.592431 -0.311763 33O 2py -0.213476 0.057257 0.046674 -0.016324 0.019525 -0.083857 33O 3pz -0.087740 0.310048 -0.255031 -0.476330 -0.648160 0.475789 33O 3px -0.015712 -0.480774 0.349107 0.684631 1.114473 -0.591126 33O 3py -0.009505 -0.011687 0.061263 0.002265 0.018140 0.040974 33O 1dz2 0.287397 -0.059190 0.015693 -0.056594 0.055767 0.188447 33O 1dxz -0.106407 0.339800 -0.067890 -0.358380 -0.373882 0.194346 33O 1dyz 0.221235 -0.079858 0.024729 -0.013293 0.123102 0.135248 33O 1dx2y2 -0.215521 -0.198297 0.092588 0.281123 0.269509 -0.278048 33O 1dxy -0.202970 0.027964 0.075725 0.017165 0.009824 -0.086845 33O 2dz2 -0.363730 0.086442 -0.001562 0.062771 -0.034365 -0.243355 33O 2dxz 0.177257 -0.483133 0.100536 0.533077 0.584113 -0.271828 33O 2dyz -0.274782 0.102951 -0.011946 0.010077 -0.132257 -0.163771 33O 2dx2y2 0.229744 0.280285 -0.140592 -0.414925 -0.437885 0.381134 33O 2dxy 0.264472 -0.045497 -0.103500 -0.014898 -0.020571 0.119472 33O 1f0 -0.033435 -0.046508 0.045112 0.076528 0.118816 -0.076050 33O 1f+1 0.132886 -0.107511 -0.025593 0.079245 0.046353 0.027663 33O 1f-1 -0.013640 0.041530 0.036886 -0.048588 0.014296 0.029020 33O 1f+2 -0.015166 0.138123 -0.052519 -0.160214 -0.198234 0.094132 33O 1f-2 0.088566 -0.049181 -0.042164 0.020577 -0.008138 0.044397 33O 1f+3 0.059462 0.068625 -0.047327 -0.103717 -0.129611 0.102835 33O 1f-3 0.085906 -0.010056 -0.034527 -0.002215 -0.006205 0.039139 34O 1s 0.000242 0.007225 0.005592 0.004195 -0.007442 -0.004491 34O 2s -0.000082 0.022766 0.017773 0.013339 -0.024124 -0.012741 34O 3s 0.014050 -0.268005 -0.216146 -0.160905 0.299501 0.138739 34O 4s -0.098310 0.402978 0.421776 0.178761 -0.356073 -0.087013 34O 5s -0.223276 1.134966 0.852638 1.059936 -2.091958 -0.535766 34O 1pz 0.028436 0.005788 -0.003422 0.020734 -0.016352 -0.019261 34O 1px -0.013552 -0.145819 -0.126364 -0.093779 0.163578 0.083521 34O 1py -0.044321 0.032236 0.036250 0.006244 -0.018303 0.009526 34O 2pz -0.082496 -0.020094 0.003746 -0.071730 0.053428 0.053971 34O 2px -0.024760 0.540338 0.474041 0.371761 -0.702384 -0.263032 34O 2py 0.185092 -0.121731 -0.137947 -0.038198 0.104172 -0.023658 34O 3pz -0.081315 -0.067236 -0.006723 -0.054110 0.222257 0.075773 34O 3px 0.050958 0.533789 0.319378 0.680125 -1.267850 -0.779833 34O 3py 0.018805 -0.048870 -0.058814 -0.003743 0.100041 0.100770 34O 1dz2 -0.042437 0.205342 0.133635 0.153085 -0.276270 -0.131785 34O 1dxz 0.161011 0.024290 0.050755 0.048487 -0.050214 -0.171538 34O 1dyz 0.005064 0.028968 -0.058660 0.045868 -0.110306 0.012382 34O 1dx2y2 -0.142403 -0.306327 -0.223057 -0.234740 0.362124 0.304704 34O 1dxy -0.273081 0.164524 0.074453 0.030199 -0.205362 0.112972 34O 2dz2 0.052920 -0.289008 -0.198574 -0.216861 0.413280 0.187650 34O 2dxz -0.178047 -0.038879 -0.057900 -0.069105 0.093999 0.190195 34O 2dyz -0.009151 -0.030573 0.065450 -0.054845 0.121034 -0.003050 34O 2dx2y2 0.143982 0.435309 0.319111 0.350639 -0.573433 -0.392821 34O 2dxy 0.334497 -0.222097 -0.134879 -0.053062 0.277659 -0.093562 34O 1f0 0.020205 0.010636 -0.022103 0.021588 -0.049097 -0.011154 34O 1f+1 0.001690 -0.123863 -0.095289 -0.085052 0.148915 0.079918 34O 1f-1 -0.016068 0.032541 0.031083 0.008757 -0.021993 -0.006980 34O 1f+2 -0.044351 -0.019354 -0.011962 -0.030760 0.050715 0.058694 34O 1f-2 -0.035141 -0.020878 -0.034300 -0.011104 -0.004532 0.049931 34O 1f+3 -0.029125 -0.116089 -0.048948 -0.104339 0.184549 0.072996 34O 1f-3 -0.087679 0.099110 0.111491 0.022122 -0.077328 -0.012917 35O 1s -0.000373 0.007742 0.004551 -0.009268 0.000144 0.004736 35O 2s -0.002072 0.024370 0.015275 -0.029572 0.001304 0.013937 35O 3s 0.044740 -0.287963 -0.199738 0.360534 -0.031349 -0.160293 35O 4s -0.273212 0.432301 0.294070 -0.460643 0.063172 0.181829 35O 5s 0.026976 1.245776 1.428447 -2.294729 0.392337 0.539481 35O 1pz 0.077547 -0.020043 -0.029004 0.009523 0.006188 0.031590 35O 1px -0.025778 -0.142093 -0.083631 0.192524 0.008432 -0.087700 35O 1py 0.040215 -0.066545 -0.042017 0.083948 0.005124 -0.017984 35O 2pz -0.289386 0.083446 0.132433 -0.075003 -0.022334 -0.118946 35O 2px 0.010646 0.534550 0.411359 -0.767633 0.060293 0.308056 35O 2py -0.198965 0.253203 0.218292 -0.356477 0.015496 0.057094 35O 3pz -0.121887 -0.033717 -0.031656 0.037515 0.045854 0.032575 35O 3px 0.187702 0.534258 0.747109 -1.259671 0.303063 0.745660 35O 3py 0.048433 0.195047 0.323958 -0.402265 0.079850 0.306287 35O 1dz2 0.035046 0.182359 0.088451 -0.245982 -0.035106 0.180107 35O 1dxz 0.320172 -0.085689 -0.156749 0.020214 -0.115772 0.174557 35O 1dyz 0.136174 -0.077573 -0.170513 0.106097 -0.108023 0.109034 35O 1dx2y2 -0.244483 -0.235360 -0.063172 0.367991 0.029187 -0.282565 35O 1dxy 0.070792 -0.284938 -0.270404 0.365360 -0.048789 -0.104570 35O 2dz2 -0.037933 -0.264784 -0.172992 0.375712 0.009848 -0.244779 35O 2dxz -0.416474 0.120544 0.196371 -0.069399 0.102307 -0.219308 35O 2dyz -0.175691 0.100909 0.204477 -0.145705 0.103237 -0.124070 35O 2dx2y2 0.292714 0.334324 0.147359 -0.532729 0.022648 0.383308 35O 2dxy -0.120836 0.404020 0.402439 -0.557279 0.070905 0.164294 35O 1f0 0.104409 -0.040906 -0.029779 0.040900 0.017989 0.043662 35O 1f+1 -0.032839 -0.091629 -0.083265 0.132244 -0.046318 -0.077868 35O 1f-1 0.009047 -0.041211 -0.053151 0.053215 -0.029397 0.005539 35O 1f+2 -0.100792 0.014920 0.035776 -0.006161 0.014285 -0.062628 35O 1f-2 -0.096252 0.062722 0.024890 -0.072194 -0.054518 -0.016760 35O 1f+3 -0.115777 -0.044013 -0.014448 0.076212 -0.044385 -0.081452 35O 1f-3 0.009763 -0.164385 -0.125847 0.225162 -0.005693 -0.095809 720 721 722 723 724 725 7.22771 7.23144 7.28688 7.29795 7.30809 7.38512 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000056 -0.000185 0.000834 0.011145 -0.011204 0.000102 0Cu 2s 0.000073 -0.000816 0.002557 0.031388 -0.025507 0.000201 0Cu 3s 0.000900 -0.003898 0.015738 0.205906 -0.197352 0.001747 0Cu 4s -0.001291 0.011248 -0.039601 -0.492927 0.415360 -0.003536 0Cu 5s -0.003244 -0.043517 0.132690 1.580192 -1.133752 0.025719 0Cu 6s 0.013043 -0.001126 0.028970 0.294931 0.065372 -0.006877 0Cu 1pz 0.005158 -0.005261 0.000013 -0.000637 0.000658 0.000909 0Cu 1px 0.002567 -0.001215 0.000230 0.001606 -0.001748 0.000347 0Cu 1py -0.005468 -0.005546 0.000065 0.000605 -0.000976 -0.000140 0Cu 2pz -0.019658 0.019968 -0.000235 0.003003 -0.002812 -0.004045 0Cu 2px -0.009780 0.004890 -0.001124 -0.007725 0.007952 -0.001623 0Cu 2py 0.020953 0.021059 -0.000170 -0.002693 0.004580 0.000559 0Cu 3pz 0.009672 -0.008260 0.003141 -0.008627 0.005560 0.010462 0Cu 3px 0.004268 -0.006687 0.004006 0.023433 -0.022172 0.004852 0Cu 3py -0.011777 -0.009199 -0.001101 0.005913 -0.014455 -0.000660 0Cu 1dz2 0.003693 -0.004710 0.003435 0.002813 -0.001122 0.013535 0Cu 1dxz -0.006171 0.007588 -0.000698 0.003592 -0.001269 -0.003671 0Cu 1dyz -0.007135 -0.001384 0.007314 0.000857 -0.000688 0.035412 0Cu 1dx2y2 -0.006130 -0.000211 0.000450 -0.004613 0.001425 0.003192 0Cu 1dxy 0.005961 0.008411 0.002771 -0.002259 0.001067 0.013393 0Cu 2dz2 -0.012683 0.013833 0.019360 -0.035322 0.013283 -0.067732 0Cu 2dxz 0.017417 -0.020693 -0.005104 -0.041909 0.018856 0.014179 0Cu 2dyz 0.014313 0.003508 0.058735 -0.017354 0.002100 -0.175226 0Cu 2dx2y2 0.016815 -0.000512 0.013422 0.059544 -0.026709 -0.018572 0Cu 2dxy -0.018928 -0.024434 0.025134 0.022335 -0.013149 -0.067204 0Cu 3dz2 0.026018 -0.024779 -0.206224 0.225620 -0.083679 0.327297 0Cu 3dxz -0.024895 0.023078 0.053345 0.259860 -0.120860 -0.054843 0Cu 3dyz -0.001386 -0.004530 -0.572525 0.121101 -0.006155 0.834862 0Cu 3dx2y2 -0.021630 0.011955 -0.109539 -0.378180 0.177433 0.100032 0Cu 3dxy 0.034306 0.039483 -0.240684 -0.136692 0.081819 0.325455 0Cu 4pz 0.242493 -0.277221 -0.026655 0.018938 0.015455 -0.033564 0Cu 4px 0.133775 -0.017875 -0.017791 -0.056051 0.032616 -0.021868 0Cu 4py -0.254770 -0.282386 0.013475 -0.002490 0.062959 -0.001796 0Cu 4dz2 -0.022304 0.046115 -0.185303 0.293320 -0.090332 -0.304700 0Cu 4dxz 0.084573 -0.132307 0.102398 0.374146 -0.129766 0.034794 0Cu 4dyz 0.193561 0.032613 -0.516387 0.087270 -0.001714 -0.926447 0Cu 4dx2y2 0.088923 0.020351 -0.101461 -0.600505 0.234116 -0.139363 0Cu 4dxy -0.051052 -0.134528 -0.228062 -0.235450 0.117434 -0.351250 0Cu 1f0 -0.033573 -0.016004 -0.000681 0.002080 0.003699 0.008725 0Cu 1f+1 0.010939 -0.017165 0.002079 -0.000984 -0.001565 -0.009498 0Cu 1f-1 -0.001097 -0.067744 -0.004807 0.001959 0.002959 0.011748 0Cu 1f+2 -0.051193 0.032143 0.000731 0.000987 -0.005301 0.008355 0Cu 1f-2 -0.036766 -0.029433 0.008721 -0.000394 -0.000047 -0.025469 0Cu 1f+3 0.041014 -0.001344 -0.002730 -0.001261 -0.004187 0.002255 0Cu 1f-3 -0.017253 -0.015431 -0.003471 0.000455 -0.002831 0.014746 1Cu 1s 0.000056 -0.000134 -0.000612 -0.002641 -0.015823 0.000208 1Cu 2s 0.000084 -0.000725 -0.002015 -0.010964 -0.039392 0.000462 1Cu 3s 0.000919 -0.003050 -0.011773 -0.054424 -0.284106 0.003642 1Cu 4s -0.001375 0.009559 0.030816 0.163557 0.631610 -0.007845 1Cu 5s -0.002247 -0.039793 -0.108874 -0.643086 -1.859135 0.041798 1Cu 6s 0.017786 0.000287 -0.025708 -0.279619 -0.114476 -0.007907 1Cu 1pz -0.005594 0.005749 0.000091 -0.000154 -0.000890 -0.000943 1Cu 1px -0.002799 0.001473 0.000250 0.000328 0.002266 -0.000280 1Cu 1py 0.005898 0.006048 0.000061 -0.000047 0.001128 0.000133 1Cu 2pz 0.021373 -0.021852 -0.000569 0.000905 0.003951 0.004210 1Cu 2px 0.010696 -0.005974 -0.001232 -0.001848 -0.010546 0.001308 1Cu 2py -0.022690 -0.023033 -0.000139 0.000352 -0.005219 -0.000517 1Cu 3pz -0.011094 0.009252 0.003919 -0.004231 -0.009179 -0.010983 1Cu 3px -0.005066 0.008783 0.004534 0.006785 0.030502 -0.003851 1Cu 3py 0.013651 0.010804 -0.001332 -0.003390 0.015119 0.000465 1Cu 1dz2 0.003164 -0.004374 -0.004786 -0.001460 -0.002792 0.013948 1Cu 1dxz -0.006041 0.007263 0.000974 -0.002298 -0.003396 -0.003787 1Cu 1dyz -0.008205 -0.000763 -0.010687 0.000225 -0.001099 0.036532 1Cu 1dx2y2 -0.006021 -0.000095 -0.000649 0.003039 0.004293 0.003366 1Cu 1dxy 0.005435 0.008390 -0.003988 0.001496 0.002416 0.013745 1Cu 2dz2 -0.010366 0.012509 -0.016560 0.020804 0.031677 -0.070821 1Cu 2dxz 0.016782 -0.019496 0.003927 0.023666 0.040589 0.014445 1Cu 2dyz 0.019166 0.001432 -0.050563 0.011752 0.010899 -0.182366 1Cu 2dx2y2 0.016619 -0.000724 -0.012610 -0.033469 -0.057805 -0.019454 1Cu 2dxy -0.016572 -0.024154 -0.022034 -0.011302 -0.024797 -0.069678 1Cu 3dz2 0.014161 -0.018052 0.201787 -0.136168 -0.198404 0.345818 1Cu 3dxz -0.019509 0.015579 -0.047979 -0.143642 -0.251943 -0.054997 1Cu 3dyz -0.022140 0.002356 0.552208 -0.094232 -0.068176 0.874957 1Cu 3dx2y2 -0.020317 0.012550 0.104866 0.207393 0.368734 0.103846 1Cu 3dxy 0.021883 0.035309 0.231664 0.065445 0.150824 0.339841 1Cu 4pz -0.243468 0.284793 -0.028210 0.026621 -0.003132 0.036071 1Cu 4px -0.133938 0.012078 -0.022238 -0.027875 -0.056189 0.017014 1Cu 4py 0.254532 0.287002 0.015497 0.034936 -0.053244 0.002661 1Cu 4dz2 -0.027217 0.050278 0.225878 -0.192591 -0.242404 -0.308461 1Cu 4dxz 0.106221 -0.162667 -0.104593 -0.232474 -0.322051 0.033576 1Cu 4dyz 0.250795 0.004476 0.621389 -0.080816 -0.044031 -0.934025 1Cu 4dx2y2 0.116669 0.015606 0.111550 0.356731 0.541208 -0.144526 1Cu 4dxy -0.050543 -0.180403 0.264439 0.121526 0.235425 -0.355509 1Cu 1f0 0.037055 0.018013 0.000435 0.003811 -0.001974 -0.009072 1Cu 1f+1 -0.012586 0.020027 0.001107 -0.001448 0.000784 0.010059 1Cu 1f-1 0.000973 0.075638 -0.003713 0.003442 -0.001894 -0.012310 1Cu 1f+2 0.056843 -0.036463 0.001363 -0.002452 0.004769 -0.008877 1Cu 1f-2 0.039810 0.033255 0.006586 0.000262 0.000201 0.026847 1Cu 1f+3 -0.045457 0.001671 -0.003017 -0.003488 0.002484 -0.002584 1Cu 1f-3 0.019835 0.017202 -0.002250 -0.001388 0.002159 -0.015601 2C 1s -0.000125 0.000413 -0.000227 -0.000493 0.002198 -0.003146 2C 2s -0.000262 0.000565 -0.000284 -0.000956 0.003798 -0.004065 2C 3s 0.016654 -0.010914 0.000114 0.051279 -0.150502 0.067500 2C 4s -0.047878 0.018234 0.021329 -0.114390 0.268169 0.150635 2C 5s 0.013751 -0.040459 -0.033169 0.363000 -1.208462 0.846532 2C 1pz 0.005968 -0.023222 0.016743 -0.009172 -0.029662 0.026719 2C 1px -0.012524 0.064995 -0.049198 0.055605 0.006243 0.004734 2C 1py -0.001800 0.011477 -0.009871 0.013916 -0.009479 0.017499 2C 2pz -0.050973 0.166972 -0.121553 0.101823 0.113278 0.067389 2C 2px 0.094204 -0.452340 0.406347 -0.428325 -0.091086 0.028873 2C 2py 0.001762 -0.064853 0.085641 -0.108249 0.057193 0.008293 2C 3pz 0.008876 -0.009012 0.001472 0.065923 -0.270431 0.159899 2C 3px 0.001405 -0.005716 -0.033060 0.056113 -0.028870 0.003461 2C 3py -0.004840 -0.014568 -0.009905 0.067830 -0.201512 0.179276 2C 1dz2 0.008104 -0.050701 0.027587 -0.038388 0.000045 0.005338 2C 1dxz -0.019435 0.090446 -0.046530 0.058683 0.021723 0.002752 2C 1dyz -0.000574 -0.005381 0.004550 -0.006249 0.000075 0.013268 2C 1dx2y2 0.001095 -0.002524 0.001649 0.000263 -0.005170 -0.008650 2C 1dxy -0.014567 0.077899 -0.042232 0.055073 0.010195 0.000835 2C 2dz2 -0.019254 0.095663 -0.087237 0.080011 0.025852 0.008940 2C 2dxz 0.025025 -0.122953 0.128630 -0.109239 -0.054555 0.018345 2C 2dyz 0.007388 -0.046316 0.046551 -0.065417 0.030717 0.008984 2C 2dx2y2 0.021180 -0.084296 0.066533 -0.095015 0.028160 -0.036100 2C 2dxy -0.018200 0.023266 0.001527 0.012429 0.038276 -0.012351 2C 1f0 0.014481 -0.072423 0.031638 -0.044979 -0.022357 0.019080 2C 1f+1 -0.011022 0.062080 -0.025937 0.052548 -0.025668 0.042749 2C 1f-1 0.000320 -0.005818 -0.000705 -0.006714 0.013524 -0.002091 2C 1f+2 -0.007959 0.037320 -0.017567 0.017994 0.027653 -0.029501 2C 1f-2 -0.014390 0.055899 -0.017167 0.026771 0.021458 -0.002673 2C 1f+3 -0.003826 0.018178 -0.000666 0.008637 -0.000039 -0.005636 2C 1f-3 0.003018 -0.015786 0.009326 -0.003644 -0.025487 0.034254 3C 1s 0.000625 0.000120 -0.000575 -0.001038 0.002238 0.003167 3C 2s 0.000642 0.000159 -0.000653 -0.001570 0.003819 0.004028 3C 3s 0.009500 -0.002987 -0.008901 0.043579 -0.153342 -0.062301 3C 4s -0.064403 -0.001704 0.075701 -0.051039 0.269046 -0.175788 3C 5s 0.089807 -0.058003 -0.059328 0.407148 -1.177150 -0.826359 3C 1pz 0.020528 0.004192 -0.017688 -0.009319 -0.015504 -0.015786 3C 1px -0.065582 -0.013724 0.060550 0.042547 0.007547 -0.008139 3C 1py -0.012542 -0.001846 0.010574 -0.000323 0.029118 0.026429 3C 2pz -0.148793 -0.030299 0.161193 0.076143 0.107792 -0.010983 3C 2px 0.453661 0.103238 -0.481307 -0.324101 -0.088572 -0.026306 3C 2py 0.102121 0.015875 -0.117704 -0.046322 -0.091625 0.083848 3C 3pz 0.011593 -0.005371 -0.012758 0.052911 -0.184794 -0.160001 3C 3px 0.019921 -0.007186 0.039951 0.085930 -0.104236 -0.102708 3C 3py -0.009858 0.016979 0.022623 -0.076479 0.250451 0.140136 3C 1dz2 0.039833 0.007068 -0.027451 -0.022585 -0.007849 -0.003300 3C 1dxz -0.055316 -0.010086 0.038971 0.029410 0.015111 -0.006224 3C 1dyz -0.039599 -0.007722 0.024932 0.021548 0.008425 0.012249 3C 1dx2y2 -0.058665 -0.012583 0.037647 0.035666 0.000734 0.008645 3C 1dxy 0.084984 0.017100 -0.056724 -0.045119 -0.019675 0.007497 3C 2dz2 0.048863 0.015614 -0.039727 -0.023052 -0.060937 -0.020580 3C 2dxz -0.037146 -0.018481 0.027348 0.039533 -0.006725 -0.028814 3C 2dyz 0.067480 0.009746 -0.080256 -0.028387 -0.064074 0.002236 3C 2dx2y2 0.025440 0.002075 -0.041290 -0.019063 0.027504 0.023209 3C 2dxy -0.160626 -0.036179 0.180494 0.106673 0.040621 0.024130 3C 1f0 -0.011621 -0.002540 0.013865 0.016311 -0.019898 -0.020561 3C 1f+1 0.009315 0.000656 -0.005316 -0.000391 -0.017405 -0.027611 3C 1f-1 -0.018731 -0.003815 0.006592 0.006862 0.007798 0.000353 3C 1f+2 -0.044734 -0.010427 0.018811 0.029058 -0.007787 -0.001639 3C 1f-2 0.029023 0.007455 -0.013731 -0.020546 0.013742 0.025260 3C 1f+3 -0.083223 -0.016862 0.052063 0.053331 -0.001259 -0.030765 3C 1f-3 -0.062472 -0.011726 0.028415 0.021928 0.046386 0.039674 4C 1s 0.002392 -0.000867 -0.000317 -0.000905 0.005341 -0.025069 4C 2s 0.006906 -0.002698 -0.000603 0.001398 0.002278 -0.052929 4C 3s -0.025685 0.012287 0.002697 -0.096482 0.303169 -0.140090 4C 4s -0.269458 0.088021 0.022917 0.355477 -1.526507 3.507822 4C 5s -0.262709 0.086295 -0.036513 -0.281585 0.790916 1.778515 4C 1pz -0.025450 0.075445 -0.020770 0.041104 0.000584 0.080727 4C 1px 0.044005 -0.229406 0.067964 -0.132320 -0.030849 0.013408 4C 1py 0.001712 -0.043330 0.014552 -0.028284 -0.010557 0.053854 4C 2pz -0.210491 0.365434 -0.096162 0.010080 0.120758 0.877804 4C 2px 0.170190 -0.847328 0.343517 -0.293996 -0.006932 0.180338 4C 2py -0.060477 -0.113928 0.065398 -0.101360 0.061597 0.599807 4C 3pz -0.100491 0.073102 -0.141318 0.369058 -0.755916 1.525819 4C 3px 0.039721 -0.264983 0.309735 -0.427813 -0.276497 0.288033 4C 3py -0.036130 -0.051515 0.030568 0.043462 -0.521317 1.013916 4C 1dz2 -0.027439 0.165238 -0.076789 0.083770 0.088719 -0.105784 4C 1dxz 0.057693 -0.275280 0.126725 -0.189069 0.029218 -0.147515 4C 1dyz -0.011152 0.010861 -0.003492 -0.012613 0.047782 -0.014733 4C 1dx2y2 -0.013106 -0.015032 0.011288 0.015175 -0.102349 0.224540 4C 1dxy 0.040043 -0.204604 0.100365 -0.124594 -0.062579 0.098769 4C 2dz2 -0.107924 0.492715 -0.368722 0.262283 0.376917 -0.292821 4C 2dxz 0.149837 -0.802306 0.593041 -0.692122 0.195152 -0.396084 4C 2dyz -0.045581 0.048467 -0.038277 -0.020032 0.161397 -0.027404 4C 2dx2y2 0.003236 -0.044679 0.033030 0.124785 -0.496713 0.613737 4C 2dxy 0.136718 -0.648110 0.491414 -0.437073 -0.299451 0.283720 4C 1f0 -0.075920 0.398015 -0.235320 0.294245 0.090913 -0.014260 4C 1f+1 0.075471 -0.390580 0.228777 -0.296326 -0.041894 -0.027131 4C 1f-1 -0.033823 0.117612 -0.064416 0.052654 0.080541 -0.009110 4C 1f+2 0.048941 -0.253699 0.153395 -0.189240 -0.093574 0.026141 4C 1f-2 0.088882 -0.466990 0.278324 -0.347881 -0.064940 0.001715 4C 1f+3 0.071119 -0.380836 0.228805 -0.300558 -0.070878 0.004669 4C 1f-3 0.020093 -0.090202 0.055956 -0.084633 -0.003735 -0.024897 5C 1s 0.000044 -0.000380 -0.003071 -0.002273 0.005275 0.025499 5C 2s 0.000614 -0.001340 -0.007928 -0.002335 0.001750 0.054098 5C 3s -0.038925 0.009490 0.032111 -0.078314 0.296944 0.119340 5C 4s 0.169161 0.023981 0.279863 0.476261 -1.450487 -3.464405 5C 5s 0.141515 0.020006 0.156680 -0.271703 0.869954 -1.807314 5C 1pz -0.072340 -0.013628 0.038520 0.040247 0.009947 -0.049460 5C 1px 0.221646 0.045074 -0.089653 -0.114949 -0.039141 -0.032839 5C 1py 0.046465 0.006430 -0.033517 -0.030524 0.000395 0.080981 5C 2pz -0.232972 -0.038907 0.196538 0.062902 0.079424 -0.541565 5C 2px 0.798804 0.195645 -0.358301 -0.258410 -0.012852 -0.332784 5C 2py 0.135942 0.010111 -0.188006 -0.018398 -0.144174 0.887659 5C 3pz -0.004616 -0.054793 0.141287 0.277412 -0.350593 -0.891401 5C 3px 0.270571 0.036181 -0.409509 -0.330317 -0.402219 -0.585155 5C 3py -0.083857 0.069718 -0.090551 -0.347108 0.700932 1.510163 5C 1dz2 -0.092699 -0.023952 0.044541 0.034654 0.053444 0.117022 5C 1dxz 0.137327 0.035587 -0.099967 -0.100063 0.047641 0.150294 5C 1dyz 0.123000 0.020975 -0.082883 -0.060792 -0.039146 0.044991 5C 1dx2y2 0.165161 0.032709 -0.078517 -0.048628 -0.136585 -0.220249 5C 1dxy -0.262249 -0.046913 0.166724 0.160098 -0.013138 -0.085330 5C 2dz2 -0.320421 -0.069973 0.264530 0.107078 0.279928 0.321268 5C 2dxz 0.430414 0.113139 -0.423572 -0.365054 0.260170 0.396654 5C 2dyz 0.347694 0.070380 -0.339311 -0.197654 -0.102496 0.123972 5C 2dx2y2 0.512382 0.089317 -0.421570 -0.115207 -0.628686 -0.608520 5C 2dxy -0.775444 -0.152045 0.706929 0.522022 -0.112361 -0.220396 5C 1f0 -0.172222 -0.035323 0.127104 0.120438 0.007440 0.010907 5C 1f+1 0.074449 0.016363 -0.063508 -0.058573 -0.009416 0.018678 5C 1f-1 0.205102 0.040960 -0.151618 -0.115513 -0.045599 -0.003058 5C 1f+2 0.472630 0.089020 -0.353259 -0.273853 -0.136898 -0.007898 5C 1f-2 -0.163525 -0.035790 0.116508 0.100308 -0.017134 -0.021032 5C 1f+3 0.450071 0.086165 -0.336224 -0.293814 -0.047620 0.017681 5C 1f-3 0.483548 0.093624 -0.355090 -0.278528 -0.120619 -0.027086 6C 1s -0.001756 -0.000663 0.000907 -0.001043 0.005556 0.025568 6C 2s -0.005042 -0.002257 0.002436 0.001253 0.002632 0.054272 6C 3s -0.002850 0.016542 -0.022866 -0.103771 0.289056 0.118391 6C 4s 0.318410 0.044208 -0.018247 0.408892 -1.458933 -3.469543 6C 5s 0.249655 0.046241 0.012172 -0.290194 0.867353 -1.809505 6C 1pz 0.069002 0.011197 0.032919 0.039142 0.014270 0.048450 6C 1px -0.230756 -0.042606 -0.093334 -0.117160 -0.032145 0.036748 6C 1py -0.040029 -0.004953 -0.024739 -0.025788 -0.017430 -0.080574 6C 2pz 0.169723 0.018877 0.138437 0.101344 -0.031866 0.532445 6C 2px -0.900235 -0.179482 -0.394831 -0.221981 -0.137228 0.366563 6C 2py -0.018540 0.017337 -0.093310 -0.104843 0.111661 -0.882738 6C 3pz 0.046764 0.058311 0.114550 0.023864 0.446410 0.887298 6C 3px -0.275832 -0.014795 -0.427872 -0.501464 0.135414 0.599528 6C 3py 0.007695 -0.063799 -0.043398 0.119340 -0.773101 -1.507964 6C 1dz2 -0.100737 -0.023611 -0.053363 -0.058362 0.023751 0.117882 6C 1dxz 0.136232 0.033555 0.090639 0.055705 0.096061 0.149726 6C 1dyz 0.114428 0.017933 0.076473 0.072740 0.002881 0.045062 6C 1dx2y2 0.172482 0.031062 0.092874 0.117832 -0.083202 -0.220891 6C 1dxy -0.267352 -0.044062 -0.162873 -0.123983 -0.103299 -0.086066 6C 2dz2 -0.312211 -0.065245 -0.277647 -0.244775 0.164111 0.315268 6C 2dxz 0.447972 0.113368 0.414378 0.150870 0.426302 0.405564 6C 2dyz 0.332470 0.065446 0.323411 0.223172 0.036223 0.133679 6C 2dx2y2 0.487812 0.083839 0.438848 0.454215 -0.438345 -0.596441 6C 2dxy -0.788892 -0.148391 -0.706858 -0.359270 -0.403258 -0.242827 6C 1f0 0.179059 0.036783 0.130671 0.102239 0.064160 -0.007550 6C 1f+1 -0.073279 -0.014180 -0.062929 -0.054068 -0.026838 -0.020655 6C 1f-1 -0.203403 -0.039081 -0.151532 -0.120446 -0.030124 0.000194 6C 1f+2 -0.462553 -0.085736 -0.350743 -0.302147 -0.047841 -0.000109 6C 1f-2 0.169849 0.034906 0.117178 0.072288 0.072385 0.022428 6C 1f+3 -0.451583 -0.084282 -0.336713 -0.266617 -0.132535 -0.025872 6C 1f-3 -0.484818 -0.088289 -0.359134 -0.298144 -0.064886 0.019203 7C 1s 0.001686 0.001072 0.002123 -0.002799 0.004734 -0.025073 7C 2s 0.004774 0.003569 0.005610 -0.003747 0.000581 -0.052919 7C 3s -0.012176 -0.029023 -0.019503 -0.083749 0.307776 -0.140535 7C 4s -0.212220 -0.077318 -0.226515 0.598694 -1.446842 3.508374 7C 5s -0.218604 -0.042850 -0.161699 -0.199434 0.820600 1.777326 7C 1pz 0.020489 -0.065307 -0.012604 0.031650 0.021025 -0.079872 7C 1px -0.037756 0.226841 0.070407 -0.127402 -0.047389 -0.015990 7C 1py -0.003216 0.049370 0.020694 -0.031524 -0.007707 -0.054255 7C 2pz 0.146364 -0.208917 -0.010497 0.071887 -0.102959 -0.869434 7C 2px -0.124059 0.836192 0.367435 -0.252121 -0.148443 -0.205217 7C 2py 0.043360 0.204848 0.126531 -0.054958 -0.109325 -0.604227 7C 3pz 0.101997 -0.153433 -0.122176 -0.123102 0.834273 -1.526606 7C 3px -0.012172 0.227218 0.315331 -0.510345 -0.010515 -0.297206 7C 3py 0.057181 -0.002006 0.044814 -0.260185 0.457226 -1.018485 7C 1dz2 -0.024652 0.162178 0.080976 -0.122053 0.026334 -0.104859 7C 1dxz 0.050905 -0.266906 -0.120260 0.136220 0.127814 -0.149161 7C 1dyz -0.008609 0.000442 -0.000273 -0.016991 0.047050 -0.015263 7C 1dx2y2 -0.009962 -0.022379 -0.022517 0.049547 -0.091468 0.223949 7C 1dxy 0.038702 -0.208613 -0.107420 0.140393 0.017285 0.098786 7C 2dz2 -0.104847 0.465886 0.361150 -0.433432 0.162764 -0.276024 7C 2dxz 0.150532 -0.815583 -0.597426 0.455303 0.552478 -0.426673 7C 2dyz -0.039313 0.021720 0.018322 -0.077459 0.145776 -0.028596 7C 2dx2y2 -0.001695 -0.012203 -0.030787 0.180592 -0.480311 0.612475 7C 2dxy 0.133794 -0.635706 -0.497716 0.528684 -0.002958 0.264742 7C 1f0 0.074506 -0.397116 -0.236730 0.294048 0.089815 0.005119 7C 1f+1 -0.076387 0.387975 0.228157 -0.267375 -0.131066 0.035961 7C 1f-1 0.028763 -0.102025 -0.058697 0.088678 -0.038193 0.007532 7C 1f+2 -0.048334 0.248121 0.152209 -0.207368 -0.028801 -0.019530 7C 1f-2 -0.088162 0.470411 0.281879 -0.323684 -0.140644 0.008016 7C 1f+3 -0.072970 0.381248 0.229468 -0.286182 -0.109556 0.004503 7C 1f-3 -0.019913 0.090563 0.055639 -0.073357 -0.045266 0.027786 8C 1s 0.000646 0.000110 0.000453 -0.000432 0.002417 0.003178 8C 2s 0.000810 0.000184 0.000536 -0.000885 0.004023 0.004044 8C 3s -0.010294 -0.006205 0.005481 0.050524 -0.151250 -0.062027 8C 4s 0.001502 0.009947 -0.054133 -0.104494 0.254430 -0.177840 8C 5s -0.027646 -0.070652 0.047335 0.347597 -1.196085 -0.825870 8C 1pz -0.019041 -0.003794 -0.018169 -0.016152 0.007009 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34O 3py 0.204930 0.045980 0.323765 0.216995 0.288646 0.150931 34O 1dz2 -0.074950 -0.049465 0.033510 -0.020130 -0.000577 0.187074 34O 1dxz -0.152118 -0.065481 -0.149073 -0.044484 -0.254585 -0.120221 34O 1dyz 0.163165 0.057330 0.223655 0.102257 0.129790 0.141768 34O 1dx2y2 0.324699 0.045394 0.181696 0.116802 0.229570 -0.124493 34O 1dxy 0.102249 0.018590 0.194792 0.018574 0.323288 0.307350 34O 2dz2 0.146763 0.062225 -0.014838 0.052419 -0.041216 -0.336816 34O 2dxz 0.443728 0.127289 0.380147 0.202448 0.371766 0.157357 34O 2dyz -0.224718 -0.070640 -0.298783 -0.147805 -0.156916 -0.184723 34O 2dx2y2 -0.625852 -0.102841 -0.381413 -0.276702 -0.248514 0.300234 34O 2dxy -0.404720 -0.075567 -0.464932 -0.185009 -0.510397 -0.482689 34O 1f0 -0.177051 -0.042149 -0.104282 -0.084302 -0.076418 -0.000736 34O 1f+1 0.080366 0.014444 0.021519 0.026434 -0.009233 -0.103043 34O 1f-1 0.104283 0.030709 0.089265 0.055168 0.053107 0.044535 34O 1f+2 0.232706 0.051363 0.176782 0.104617 0.124531 0.048096 34O 1f-2 -0.147059 -0.026472 -0.097617 -0.087377 0.003237 0.021162 34O 1f+3 0.354774 0.065559 0.203807 0.165397 0.079656 -0.093045 34O 1f-3 0.257694 0.043575 0.210403 0.126446 0.175002 0.138760 35O 1s -0.000429 0.006263 0.003498 -0.003187 -0.000795 -0.006267 35O 2s -0.002036 0.022640 0.012729 -0.012714 -0.002431 -0.021039 35O 3s 0.032639 -0.311212 -0.188861 0.193716 0.013091 0.294349 35O 4s -0.138013 0.886193 0.715662 -0.683185 -0.072988 -0.511621 35O 5s 0.016820 0.582653 -0.055936 -0.295503 1.184573 -2.537987 35O 1pz -0.012642 0.074643 0.038148 -0.029251 -0.061591 0.035772 35O 1px 0.014123 -0.144017 -0.078380 0.088593 0.037175 0.099886 35O 1py 0.001297 -0.008508 -0.005281 0.013505 -0.021727 0.061091 35O 2pz 0.076480 -0.458292 -0.268898 0.247973 0.352915 -0.197404 35O 2px -0.088508 0.704379 0.429528 -0.480498 0.014103 -0.606952 35O 2py 0.013584 -0.008752 -0.003242 -0.024052 0.216493 -0.359729 35O 3pz -0.015016 0.164193 0.238226 -0.237181 -0.350883 0.285466 35O 3px 0.037245 0.504011 0.382608 -0.347483 -0.098609 -0.986855 35O 3py -0.026638 0.272087 0.288211 -0.282942 -0.246973 -0.190866 35O 1dz2 0.014144 0.231245 0.156235 -0.136179 -0.182444 -0.030811 35O 1dxz 0.025946 0.068219 0.090637 -0.006894 -0.294844 0.211761 35O 1dyz -0.045030 0.184883 0.223911 -0.142962 -0.279265 0.244026 35O 1dx2y2 0.034758 -0.209205 -0.120634 0.105701 0.250534 0.049183 35O 1dxy -0.007219 -0.081951 0.029715 0.028453 -0.060128 0.269704 35O 2dz2 0.008887 -0.402808 -0.271307 0.261125 0.206167 0.127239 35O 2dxz 0.029809 -0.387420 -0.301165 0.218621 0.487442 -0.328644 35O 2dyz 0.081516 -0.380764 -0.374493 0.289726 0.397998 -0.345024 35O 2dx2y2 -0.080792 0.511516 0.309850 -0.313653 -0.331105 -0.156637 35O 2dxy 0.022032 0.078558 -0.049639 -0.022798 0.155009 -0.483327 35O 1f0 -0.026216 0.218805 0.131319 -0.128882 -0.141846 0.074148 35O 1f+1 0.039959 -0.264847 -0.142667 0.161047 0.064827 0.071577 35O 1f-1 0.005261 -0.044518 0.007726 0.021094 -0.024026 0.074700 35O 1f+2 0.016426 -0.102403 -0.072287 0.055165 0.122843 -0.078346 35O 1f-2 0.059131 -0.297404 -0.170962 0.187055 0.136866 -0.059821 35O 1f+3 0.044854 -0.255867 -0.139004 0.150628 0.129467 -0.002467 35O 1f-3 0.000236 -0.094159 -0.036255 0.045707 -0.006724 0.129645 726 727 728 729 730 731 22.36698 22.36796 22.37087 22.37936 23.40781 23.40886 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000060 0.000052 0.000233 -0.000050 0.000010 -0.000011 0Cu 2s 0.000158 0.000132 0.000290 -0.000113 0.000005 -0.000046 0Cu 3s 0.001090 0.000937 0.003775 -0.000885 0.000148 -0.000221 0Cu 4s -0.002598 -0.002154 -0.003002 0.001724 -0.000023 0.000797 0Cu 5s 0.009745 0.010132 -0.133106 -0.004681 -0.001284 -0.003840 0Cu 6s -0.011307 -0.001645 0.000763 0.003404 0.012044 0.012991 0Cu 1pz 0.000776 -0.000436 -0.000341 -0.000127 -0.001817 0.000954 0Cu 1px 0.000219 -0.000276 0.000990 -0.000081 -0.000423 0.000636 0Cu 1py 0.000476 0.000788 0.000206 -0.000026 -0.001044 -0.001828 0Cu 2pz -0.003609 0.002041 0.001548 0.000610 0.007985 -0.004178 0Cu 2px -0.001021 0.001284 -0.004482 0.000379 0.001880 -0.002777 0Cu 2py -0.002227 -0.003667 -0.000926 0.000119 0.004556 0.008046 0Cu 3pz 0.009594 -0.005526 -0.003801 -0.001925 -0.014636 0.007489 0Cu 3px 0.002829 -0.003351 0.010828 -0.001062 -0.003860 0.004736 0Cu 3py 0.005999 0.009815 0.002229 -0.000337 -0.007870 -0.014913 0Cu 1dz2 -0.000607 0.000773 0.000080 0.000644 0.000839 -0.000515 0Cu 1dxz 0.001465 -0.001177 0.000105 0.000641 -0.001627 0.000587 0Cu 1dyz -0.000111 -0.000949 -0.000032 0.000481 -0.000017 0.000700 0Cu 1dx2y2 -0.000356 -0.001142 -0.000124 0.000661 0.000059 0.001088 0Cu 1dxy 0.001599 0.001106 0.000077 0.000350 -0.001032 -0.001483 0Cu 2dz2 0.001965 -0.002579 -0.000406 -0.001937 -0.001656 0.001142 0Cu 2dxz -0.005020 0.003942 -0.000574 -0.002258 0.003713 -0.000993 0Cu 2dyz 0.000303 0.003359 0.000128 -0.001094 0.000103 -0.001512 0Cu 2dx2y2 0.001310 0.003939 0.000753 -0.002209 -0.000430 -0.002610 0Cu 2dxy -0.005386 -0.003659 -0.000151 -0.000970 0.002056 0.003144 0Cu 3dz2 -0.002322 0.004581 -0.000502 -0.006949 0.001806 -0.001907 0Cu 3dxz 0.010909 -0.007404 0.000569 0.007777 -0.007376 -0.000557 0Cu 3dyz 0.000998 -0.010092 -0.002417 -0.029517 -0.000827 0.002811 0Cu 3dx2y2 -0.004301 -0.009389 -0.000733 0.001481 0.002140 0.005866 0Cu 3dxy 0.011118 0.005448 0.000544 -0.010313 -0.001682 -0.004555 0Cu 4pz 0.007154 -0.009819 -0.000146 0.000745 -0.033365 0.024509 0Cu 4px -0.002304 -0.005601 -0.001028 0.001071 -0.000695 0.017234 0Cu 4py 0.011503 0.004152 -0.011417 0.004635 -0.032636 -0.031035 0Cu 4dz2 0.010139 0.015292 -0.012250 0.112467 0.012091 -0.021861 0Cu 4dxz 0.022848 -0.007359 -0.025535 -0.012207 -0.046217 0.009963 0Cu 4dyz -0.003136 -0.011843 0.007488 0.268054 -0.003787 0.019910 0Cu 4dx2y2 -0.031863 -0.024708 0.040040 0.047076 0.010687 0.037706 0Cu 4dxy 0.010498 -0.008835 0.017709 0.111375 -0.028777 -0.026394 0Cu 1f0 -0.000269 -0.000240 0.000084 -0.000093 -0.000257 -0.001335 0Cu 1f+1 -0.000118 -0.000160 -0.000085 -0.000057 -0.000804 0.000216 0Cu 1f-1 -0.000252 0.000216 -0.000032 -0.000011 -0.002488 -0.000721 0Cu 1f+2 -0.000082 -0.000145 -0.000129 -0.000017 0.001743 -0.001528 0Cu 1f-2 -0.000126 0.000033 -0.000056 0.000154 -0.000716 -0.001813 0Cu 1f+3 -0.000027 0.000168 -0.000132 0.000044 -0.000484 0.001518 0Cu 1f-3 0.000177 -0.000159 -0.000113 -0.000071 -0.000455 -0.000811 1Cu 1s -0.000054 -0.000050 0.000256 -0.000039 -0.000009 0.000012 1Cu 2s -0.000154 -0.000131 0.000347 -0.000089 0.000003 0.000052 1Cu 3s -0.000999 -0.000917 0.004185 -0.000699 -0.000121 0.000254 1Cu 4s 0.002588 0.002143 -0.003928 0.001347 -0.000099 -0.000885 1Cu 5s -0.015255 -0.010807 -0.128168 -0.003203 0.003049 0.004015 1Cu 6s 0.011895 0.001452 0.004356 0.006131 -0.012036 -0.012642 1Cu 1pz 0.000809 -0.000443 0.000322 0.000119 -0.001834 0.000953 1Cu 1px 0.000187 -0.000285 -0.000994 0.000069 -0.000426 0.000638 1Cu 1py 0.000489 0.000781 -0.000227 0.000034 -0.001064 -0.001822 1Cu 2pz -0.003763 0.002074 -0.001461 -0.000574 0.008069 -0.004177 1Cu 2px -0.000873 0.001326 0.004500 -0.000322 0.001894 -0.002786 1Cu 2py -0.002288 -0.003635 0.001026 -0.000157 0.004655 0.008020 1Cu 3pz 0.010029 -0.005625 0.003576 0.001838 -0.014862 0.007510 1Cu 3px 0.002486 -0.003456 -0.010888 0.000871 -0.003926 0.004768 1Cu 3py 0.006196 0.009714 -0.002500 0.000441 -0.008172 -0.014843 1Cu 1dz2 0.000641 -0.000790 0.000098 0.000654 -0.000849 0.000516 1Cu 1dxz -0.001485 0.001180 0.000163 0.000670 0.001652 -0.000589 1Cu 1dyz 0.000117 0.000944 0.000020 0.000559 0.000000 -0.000703 1Cu 1dx2y2 0.000358 0.001134 -0.000157 0.000666 -0.000071 -0.001081 1Cu 1dxy -0.001623 -0.001105 0.000150 0.000372 0.001057 0.001460 1Cu 2dz2 -0.002094 0.002631 -0.000498 -0.001995 0.001684 -0.001144 1Cu 2dxz 0.005098 -0.003955 -0.000777 -0.002356 -0.003816 0.001000 1Cu 2dyz -0.000315 -0.003351 -0.000103 -0.001411 -0.000058 0.001519 1Cu 2dx2y2 -0.001305 -0.003907 0.000874 -0.002227 0.000484 0.002585 1Cu 2dxy 0.005484 0.003646 -0.000409 -0.001065 -0.002152 -0.003057 1Cu 3dz2 0.002574 -0.004559 0.000236 -0.006398 -0.001852 0.001904 1Cu 3dxz -0.011274 0.007429 0.001143 0.007922 0.007763 0.000544 1Cu 3dyz -0.001348 0.010524 -0.000956 -0.027659 0.000779 -0.002775 1Cu 3dx2y2 0.004276 0.009390 -0.001189 0.001536 -0.002355 -0.005771 1Cu 3dxy -0.011572 -0.005219 0.001303 -0.009673 0.001960 0.004296 1Cu 4pz 0.002259 -0.008125 -0.000232 -0.001405 -0.031625 0.023751 1Cu 4px -0.003304 -0.004974 0.001115 -0.000265 -0.000039 0.016892 1Cu 4py 0.008168 0.004246 0.010991 -0.004740 -0.030114 -0.031645 1Cu 4dz2 -0.009367 -0.016888 -0.009122 0.114776 -0.011389 0.021642 1Cu 4dxz -0.024006 0.007172 -0.022304 -0.010631 0.047303 -0.009674 1Cu 4dyz 0.006637 0.007830 0.009961 0.270855 0.004735 -0.019560 1Cu 4dx2y2 0.034512 0.023885 0.035286 0.045905 -0.011967 -0.037402 1Cu 4dxy -0.007680 0.007530 0.017161 0.111724 0.028788 0.025757 1Cu 1f0 -0.000269 -0.000241 -0.000075 0.000092 -0.000263 -0.001342 1Cu 1f+1 -0.000112 -0.000160 0.000091 0.000055 -0.000812 0.000210 1Cu 1f-1 -0.000277 0.000223 0.000032 0.000004 -0.002488 -0.000722 1Cu 1f+2 -0.000068 -0.000148 0.000124 0.000001 0.001741 -0.001524 1Cu 1f-2 -0.000135 0.000038 0.000072 -0.000137 -0.000712 -0.001808 1Cu 1f+3 -0.000029 0.000169 0.000126 -0.000043 -0.000485 0.001518 1Cu 1f-3 0.000186 -0.000159 0.000101 0.000062 -0.000457 -0.000812 2C 1s 0.980383 -0.196568 0.711919 0.657204 0.042428 0.007629 2C 2s -1.244110 0.249491 -0.903601 -0.834593 -0.054108 -0.009998 2C 3s 1.096310 -0.226480 0.798821 0.754140 0.114684 0.020031 2C 4s -0.313809 0.092743 -0.240765 -0.315238 -0.962669 -0.095755 2C 5s 1.464442 -0.266926 1.094202 0.399719 0.868622 0.193040 2C 1pz 0.031362 -0.007107 0.022754 0.024791 -0.011586 -0.000813 2C 1px 0.006464 -0.001462 0.004739 0.005190 -0.004266 -0.000203 2C 1py 0.018552 -0.004599 0.013766 0.014522 -0.002414 -0.000600 2C 2pz -0.006476 0.014267 -0.008214 -0.053481 -0.494907 -0.026590 2C 2px -0.008271 0.004555 -0.006806 -0.013821 -0.069676 -0.001374 2C 2py 0.019947 0.003641 0.010668 -0.022817 -0.378297 -0.035083 2C 3pz 0.101041 -0.011889 0.079736 -0.070285 0.244157 0.009162 2C 3px 0.013041 -0.000921 0.009055 -0.020542 0.068142 -0.011071 2C 3py 0.099951 -0.010010 0.073611 -0.023739 0.095289 0.066310 2C 1dz2 -0.000168 0.000840 -0.000414 -0.000599 -0.002004 0.002409 2C 1dxz -0.003607 0.001048 -0.002563 -0.002518 0.002105 0.000592 2C 1dyz 0.007800 -0.001497 0.005608 0.003236 -0.006871 -0.001546 2C 1dx2y2 0.002293 -0.000312 0.001579 0.002605 -0.004395 0.002889 2C 1dxy 0.003567 -0.000661 0.002561 0.002200 -0.004471 0.000933 2C 2dz2 -0.020321 0.005743 -0.015038 -0.025105 -0.088563 -0.014464 2C 2dxz 0.008131 -0.000938 0.004418 -0.004062 -0.079488 -0.010075 2C 2dyz -0.051200 0.015543 -0.038069 -0.041906 -0.049769 0.002579 2C 2dx2y2 -0.012185 0.001190 -0.007509 -0.001569 0.083424 -0.001270 2C 2dxy -0.019359 0.005343 -0.014172 -0.013404 0.018961 0.001007 2C 1f0 0.022470 -0.003912 0.016312 0.013494 0.013185 0.001186 2C 1f+1 -0.001522 0.000915 -0.001230 -0.003443 0.023013 0.002585 2C 1f-1 0.046434 -0.007963 0.033414 0.029106 0.058966 0.003189 2C 1f+2 -0.011996 0.001800 -0.008565 -0.006676 -0.037467 -0.002778 2C 1f-2 0.068956 -0.013002 0.049770 0.045082 0.014787 0.000297 2C 1f+3 -0.057139 0.011224 -0.041466 -0.038148 0.012499 0.000779 2C 1f-3 0.052419 -0.010049 0.037913 0.033893 0.007564 0.000990 3C 1s -0.186155 -0.958066 0.669647 -0.733179 0.007805 -0.042320 3C 2s 0.236264 1.215837 -0.849932 0.931064 -0.010229 0.053967 3C 3s -0.214521 -1.070933 0.749487 -0.840058 0.019992 -0.113842 3C 4s 0.088280 0.302826 -0.215135 0.342854 -0.095096 0.958738 3C 5s -0.250117 -1.444127 1.086491 -0.527933 0.179167 -0.860409 3C 1pz -0.003861 -0.015965 0.011255 -0.014185 -0.000524 0.002077 3C 1px -0.002652 -0.010974 0.007630 -0.009651 -0.000129 0.001219 3C 1py 0.006728 0.030392 -0.020952 0.027166 0.000842 -0.012431 3C 2pz 0.002942 -0.018412 0.012739 0.019978 -0.032533 0.335556 3C 2px 0.003923 -0.009800 0.006349 0.013530 -0.018489 0.224859 3C 2py -0.015157 -0.007406 0.004906 -0.057135 0.024645 -0.477462 3C 3pz -0.008375 -0.090594 0.069044 0.010863 0.062685 -0.082556 3C 3px -0.004202 -0.050144 0.043908 0.013620 0.019972 -0.057852 3C 3py 0.010630 0.098449 -0.085696 -0.060572 -0.002350 0.249273 3C 1dz2 -0.000032 0.002317 -0.001323 0.002067 -0.003111 -0.004890 3C 1dxz -0.000037 0.000388 -0.000127 0.001247 -0.002269 -0.002199 3C 1dyz 0.001514 0.008222 -0.005866 0.004462 0.001253 -0.007798 3C 1dx2y2 -0.001408 -0.003552 0.002505 -0.003445 -0.001054 0.001470 3C 1dxy 0.000256 0.002264 -0.001479 0.000613 -0.000182 -0.001547 3C 2dz2 -0.005354 -0.025103 0.016141 -0.020843 0.007433 0.018065 3C 2dxz 0.002053 0.002834 -0.001870 0.007731 0.000366 0.057862 3C 2dyz -0.014493 -0.048577 0.034548 -0.043803 -0.004809 -0.025926 3C 2dx2y2 -0.001285 0.000494 0.000168 -0.014635 0.015335 -0.127622 3C 2dxy -0.007223 -0.020974 0.014208 -0.023163 0.004440 -0.057698 3C 1f0 0.000753 0.007084 -0.004851 0.004848 -0.001370 0.031675 3C 1f+1 -0.012617 -0.067223 0.046866 -0.050483 0.000430 -0.000415 3C 1f-1 -0.006039 -0.032770 0.022967 -0.024501 -0.000634 0.010078 3C 1f+2 0.013192 0.073275 -0.050997 0.054229 -0.001598 0.034955 3C 1f-2 0.000319 0.005503 -0.003817 0.002535 -0.003069 0.041069 3C 1f+3 -0.007315 -0.043089 0.030258 -0.030509 0.002625 -0.037728 3C 1f-3 -0.002560 -0.010623 0.007379 -0.010546 -0.002626 0.024003 4C 1s 0.040853 -0.013074 0.028982 0.038139 -0.995250 -0.070458 4C 2s -0.055863 0.017442 -0.039655 -0.051275 1.338382 0.094747 4C 3s 0.074229 -0.005296 0.066552 0.097400 -1.346826 -0.102353 4C 4s 0.217812 -0.122204 0.083311 -0.079704 -0.312732 0.021484 4C 5s -0.560251 0.088648 -0.401662 -0.744147 -1.141387 -0.137850 4C 1pz -0.036318 0.007959 -0.025053 -0.021098 -0.012048 0.002118 4C 1px -0.006860 0.001615 -0.004373 -0.003551 -0.002132 0.001968 4C 1py -0.024461 0.004316 -0.017146 -0.013588 -0.011600 -0.005500 4C 2pz 0.291372 -0.068545 0.185691 0.106462 -1.229448 -0.091733 4C 2px 0.048984 -0.012866 0.023933 0.003101 -0.228179 -0.027562 4C 2py 0.202919 -0.041629 0.129403 0.067792 -0.813434 -0.035446 4C 3pz 0.148699 -0.001352 0.115834 -0.598390 0.274549 0.106059 4C 3px -0.007373 0.007404 0.003891 -0.120298 0.054553 0.043658 4C 3py 0.106795 -0.016632 0.095413 -0.402994 0.203258 -0.034319 4C 1dz2 -0.003300 0.000770 -0.001466 -0.002309 0.033129 0.000769 4C 1dxz -0.006557 0.002500 -0.003384 -0.005835 0.113749 0.007126 4C 1dyz -0.000158 -0.000518 -0.000554 0.002141 -0.085333 -0.004559 4C 1dx2y2 0.010114 -0.004684 0.005230 0.007976 -0.187666 -0.014533 4C 1dxy 0.004319 -0.002260 0.001907 0.004118 -0.114429 -0.008012 4C 2dz2 -0.183789 0.034800 -0.130204 -0.091612 0.370420 0.025345 4C 2dxz -0.143629 0.030887 -0.101618 -0.059143 0.388163 0.021606 4C 2dyz -0.161788 0.023912 -0.118005 -0.109932 0.225752 0.013013 4C 2dx2y2 0.188897 -0.040399 0.128693 0.068476 -0.541692 -0.028349 4C 2dxy 0.035419 -0.011048 0.021052 -0.007134 -0.173139 -0.010334 4C 1f0 0.010542 -0.000850 0.008082 0.009149 0.067333 0.005158 4C 1f+1 0.010139 0.000447 0.009591 0.013110 0.154529 0.010263 4C 1f-1 0.072426 -0.013119 0.052551 0.045096 -0.002419 0.000024 4C 1f+2 -0.028786 0.003506 -0.022433 -0.021453 -0.119961 -0.006768 4C 1f-2 0.022885 -0.004107 0.016525 0.014422 -0.009714 -0.000037 4C 1f+3 0.014987 -0.003313 0.011208 0.008716 -0.025764 -0.002115 4C 1f-3 -0.005973 0.003371 -0.002369 0.002601 0.136900 0.009214 5C 1s -0.012410 -0.039925 0.026083 -0.042207 -0.070188 0.992708 5C 2s 0.016546 0.054600 -0.035788 0.056761 0.094378 -1.335008 5C 3s -0.004038 -0.072808 0.059344 -0.102503 -0.100184 1.344114 5C 4s -0.121187 -0.212276 0.092397 0.054312 0.011228 0.308259 5C 5s 0.081202 0.546425 -0.342206 0.791263 -0.128966 1.136224 5C 1pz 0.003489 0.021272 -0.014450 0.013812 -0.005494 0.010243 5C 1px 0.002585 0.013983 -0.009606 0.009565 -0.001038 0.005821 5C 1py -0.007577 -0.035192 0.023495 -0.023250 -0.002530 -0.012011 5C 2pz -0.033330 -0.174197 0.110164 -0.071653 -0.028405 0.720446 5C 2px -0.027707 -0.127856 0.086093 -0.069563 -0.032383 0.477131 5C 2py 0.064148 0.279283 -0.174563 0.118338 0.094554 -1.209722 5C 3pz -0.012135 -0.091397 0.119116 0.350227 -0.045761 -0.181526 5C 3px -0.019166 -0.107687 0.094944 0.199611 0.009468 -0.104582 5C 3py -0.003550 0.135380 -0.164184 -0.582157 -0.103428 0.268860 5C 1dz2 0.003163 0.006046 -0.002913 0.006094 0.011168 -0.133994 5C 1dxz 0.002701 0.006079 -0.002796 0.005193 0.008722 -0.109184 5C 1dyz 0.001334 0.001904 0.000005 0.003966 0.007799 -0.130388 5C 1dx2y2 -0.003400 -0.009243 0.004253 -0.008710 -0.009188 0.147349 5C 1dxy -0.000757 -0.002386 0.000987 -0.001480 -0.002007 0.025769 5C 2dz2 0.011301 0.038241 -0.024644 0.000140 0.009693 -0.209865 5C 2dxz 0.028292 0.143487 -0.097500 0.070899 0.020129 -0.379765 5C 2dyz -0.010157 -0.101988 0.072630 -0.094684 -0.004700 0.075503 5C 2dx2y2 -0.047916 -0.243241 0.169448 -0.128012 -0.039542 0.613120 5C 2dxy -0.026187 -0.146767 0.101093 -0.087521 -0.016276 0.297929 5C 1f0 0.009421 0.046656 -0.031955 0.029544 0.005224 -0.078950 5C 1f+1 0.003624 0.010182 -0.006270 0.003380 0.007513 -0.109171 5C 1f-1 0.001283 0.007302 -0.005702 0.004907 0.000903 0.006485 5C 1f+2 0.007785 0.045407 -0.032002 0.032944 -0.000123 -0.004489 5C 1f-2 0.004748 0.035113 -0.025919 0.028788 -0.006028 0.098668 5C 1f+3 -0.003656 -0.031629 0.022974 -0.026501 0.008211 -0.118391 5C 1f-3 0.000140 0.012554 -0.010536 0.014859 -0.009419 0.141300 6C 1s 0.012875 0.040691 0.025481 -0.041701 0.068983 -0.993141 6C 2s -0.017199 -0.055633 -0.034971 0.056071 -0.092757 1.335589 6C 3s 0.005179 0.074653 0.058664 -0.101614 0.098409 -1.344760 6C 4s 0.124478 0.211858 0.087589 0.056951 -0.010802 -0.308080 6C 5s -0.084739 -0.559136 -0.335516 0.784044 0.128714 -1.136462 6C 1pz 0.003881 0.021561 0.014206 -0.013545 -0.005478 0.010272 6C 1px 0.002824 0.014170 0.009401 -0.009411 -0.001008 0.005803 6C 1py -0.008165 -0.035650 -0.022994 0.022824 -0.002550 -0.012028 6C 2pz -0.036772 -0.176553 -0.108967 0.069569 -0.027612 0.721446 6C 2px -0.029384 -0.127749 -0.081515 0.068255 -0.032287 0.475974 6C 2py 0.069143 0.282247 0.171111 -0.114946 0.093268 -1.210214 6C 3pz -0.020048 -0.087711 -0.118931 -0.350199 -0.047068 -0.182100 6C 3px -0.024827 -0.102028 -0.090147 -0.204795 0.007922 -0.105302 6C 3py 0.008312 0.127676 0.163505 0.583577 -0.101308 0.269434 6C 1dz2 -0.003201 -0.006145 -0.002776 0.006040 -0.011039 0.134466 6C 1dxz -0.002739 -0.006182 -0.002719 0.005075 -0.008527 0.108462 6C 1dyz -0.001296 -0.002006 -0.000008 0.003952 -0.007624 0.130545 6C 1dx2y2 0.003429 0.009338 0.004042 -0.008574 0.009008 -0.147389 6C 1dxy 0.000817 0.002542 0.001068 -0.001540 0.002010 -0.026511 6C 2dz2 -0.011933 -0.038580 -0.023928 -0.000153 -0.009614 0.210497 6C 2dxz -0.031213 -0.144607 -0.095591 0.068888 -0.019676 0.378598 6C 2dyz 0.011714 0.103661 0.071228 -0.093570 0.004521 -0.074947 6C 2dx2y2 0.052482 0.245848 0.165758 -0.125205 0.039030 -0.612480 6C 2dxy 0.028974 0.149205 0.099988 -0.085624 0.016053 -0.300600 6C 1f0 0.010262 0.047397 0.031451 -0.029031 0.005163 -0.079419 6C 1f+1 0.003810 0.010176 0.006002 -0.003241 0.007391 -0.108807 6C 1f-1 0.001469 0.007409 0.005636 -0.004836 0.000902 0.006612 6C 1f+2 0.008561 0.045908 0.031294 -0.032344 -0.000126 -0.004436 6C 1f-2 0.005365 0.035664 0.025412 -0.028387 -0.005894 0.098520 6C 1f+3 -0.004283 -0.032223 -0.022719 0.026137 0.008148 -0.119182 6C 1f-3 0.000359 0.012757 0.010362 -0.014702 -0.009239 0.140916 7C 1s -0.039298 0.012688 0.030074 0.038430 0.990578 0.068742 7C 2s 0.053758 -0.016930 -0.041165 -0.051684 -1.332100 -0.092440 7C 3s -0.070325 0.004270 0.068627 0.097749 1.340279 0.099816 7C 4s -0.218029 0.124199 0.090476 -0.075920 0.312744 -0.020743 7C 5s 0.541209 -0.081388 -0.421348 -0.751768 1.133517 0.135598 7C 1pz -0.035303 0.007841 0.026251 0.021524 -0.012046 0.002123 7C 1px -0.006623 0.001582 0.004558 0.003619 -0.001960 0.001991 7C 1py -0.023717 0.004241 0.017929 0.013844 -0.011451 -0.005473 7C 2pz 0.285540 -0.068621 -0.196241 -0.110472 -1.225150 -0.089623 7C 2px 0.042594 -0.011854 -0.020575 -0.000467 -0.225550 -0.027256 7C 2py 0.196205 -0.041238 -0.134477 -0.068983 -0.809133 -0.034062 7C 3pz 0.156119 -0.012130 -0.125859 0.592412 0.275014 0.106391 7C 3px -0.016276 0.007326 0.009249 0.130900 0.054229 0.042731 7C 3py 0.106333 -0.023182 -0.096315 0.403420 0.202657 -0.034722 7C 1dz2 0.003000 -0.000696 -0.001377 -0.002168 -0.032712 -0.000693 7C 1dxz 0.006708 -0.002502 -0.003846 -0.006122 -0.113556 -0.006945 7C 1dyz 0.000167 0.000480 -0.000567 0.002114 0.084478 0.004377 7C 1dx2y2 -0.009765 0.004581 0.005442 0.008001 0.186310 0.014192 7C 1dxy -0.004027 0.002180 0.001870 0.004077 0.114877 0.007919 7C 2dz2 0.178428 -0.034419 -0.136078 -0.093857 -0.367417 -0.024648 7C 2dxz 0.139435 -0.030743 -0.106128 -0.060313 -0.388799 -0.021209 7C 2dyz 0.156564 -0.023168 -0.123227 -0.111503 -0.225731 -0.012556 7C 2dx2y2 -0.183832 0.040307 0.134717 0.070686 0.538368 0.027473 7C 2dxy -0.035553 0.011449 0.022513 -0.006311 0.173206 0.010012 7C 1f0 0.009984 -0.000740 -0.008371 -0.009201 0.066425 0.005009 7C 1f+1 0.009801 0.000533 -0.009977 -0.013249 0.154407 0.010055 7C 1f-1 0.070190 -0.012845 -0.054941 -0.045901 -0.002161 0.000061 7C 1f+2 -0.027358 0.003273 0.023091 0.021534 -0.119187 -0.006561 7C 1f-2 0.022330 -0.004049 -0.017268 -0.014717 -0.009974 -0.000035 7C 1f+3 0.014890 -0.003345 -0.011895 -0.009045 -0.026134 -0.002111 7C 1f-3 -0.005580 0.003353 0.002264 -0.002735 0.135978 0.008981 8C 1s 0.202548 0.972322 0.656736 -0.721648 -0.007828 0.042338 8C 2s -0.257065 -1.233930 -0.833543 0.916422 0.010263 -0.053991 8C 3s 0.232679 1.087125 0.734910 -0.827114 -0.020036 0.113872 8C 4s -0.092535 -0.308872 -0.210427 0.339097 0.094441 -0.959000 8C 5s 0.283622 1.456126 1.067638 -0.509184 -0.176924 0.861458 8C 1pz -0.004126 -0.016210 -0.011015 0.013974 -0.000511 0.002017 8C 1px -0.002821 -0.011205 -0.007476 0.009576 -0.000138 0.001372 8C 1py 0.007186 0.030895 0.020520 -0.026790 0.000814 -0.012422 8C 2pz 0.002350 -0.018552 -0.012889 -0.019914 -0.032263 0.336538 8C 2px 0.003496 -0.009093 -0.005900 -0.014081 -0.018124 0.223297 8C 2py -0.014645 -0.008199 -0.004343 0.056991 0.024197 -0.477634 8C 3pz -0.011269 -0.090784 -0.068103 -0.012304 0.062417 -0.081800 8C 3px -0.005282 -0.049842 -0.043483 -0.013975 0.019931 -0.059516 8C 3py 0.014308 0.097774 0.084373 0.061954 -0.001615 0.249427 8C 1dz2 0.000004 -0.002380 -0.001324 0.002054 0.003152 0.004922 8C 1dxz 0.000063 -0.000338 -0.000084 0.001188 0.002250 0.002154 8C 1dyz -0.001681 -0.008315 -0.005763 0.004367 -0.001239 0.007793 8C 1dx2y2 0.001458 0.003590 0.002410 -0.003386 0.001042 -0.001501 8C 1dxy -0.000294 -0.002226 -0.001395 0.000540 0.000150 0.001549 8C 2dz2 0.005749 0.025194 0.015530 -0.020258 -0.007471 -0.017754 8C 2dxz -0.002141 -0.002721 -0.001535 0.007447 -0.000494 -0.057853 8C 2dyz 0.015210 0.049536 0.033872 -0.043344 0.004838 0.025643 8C 2dx2y2 0.001121 -0.000129 0.000352 -0.014724 -0.015173 0.127253 8C 2dxy 0.007444 0.021069 0.013566 -0.022720 -0.004459 0.058528 8C 1f0 0.000569 0.005582 0.003683 -0.003590 -0.001333 0.031801 8C 1f+1 -0.013571 -0.067133 -0.045239 0.048882 0.000423 -0.000497 8C 1f-1 -0.006767 -0.034024 -0.023055 0.024672 -0.000641 0.010204 8C 1f+2 0.014673 0.075420 0.050748 -0.054153 -0.001548 0.034912 8C 1f-2 0.000784 0.007229 0.004891 -0.003693 -0.002984 0.040938 8C 1f+3 -0.007854 -0.042740 -0.029072 0.029280 0.002611 -0.037827 8C 1f-3 -0.002783 -0.011248 -0.007531 0.010728 -0.002589 0.024019 9C 1s -0.949774 0.192222 0.743673 0.668224 -0.041916 -0.007414 9C 2s 1.205266 -0.243974 -0.943903 -0.848585 0.053442 0.009717 9C 3s -1.061925 0.221412 0.834313 0.766585 -0.113956 -0.019457 9C 4s 0.303494 -0.090186 -0.251159 -0.319564 0.958578 0.093099 9C 5s -1.427810 0.270718 1.143803 0.418790 -0.864311 -0.190538 9C 1pz 0.030310 -0.006908 -0.023745 -0.025130 -0.011307 -0.000786 9C 1px 0.006354 -0.001428 -0.004993 -0.005323 -0.004781 -0.000254 9C 1py 0.017946 -0.004482 -0.014363 -0.014733 -0.002602 -0.000626 9C 2pz -0.005508 0.013574 0.008074 0.053497 -0.495553 -0.025818 9C 2px -0.009748 0.004593 0.008624 0.015331 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-0.000025 29O 2dxz -0.000414 0.000646 -0.001306 -0.004445 0.002305 -0.003195 29O 2dyz 0.000219 -0.002152 0.000191 0.005188 -0.003158 0.001602 29O 2dx2y2 -0.000047 0.000448 0.001902 -0.002952 0.000858 -0.002001 29O 2dxy 0.001101 -0.001596 -0.000102 0.001449 0.000959 0.004262 29O 1f0 -0.000136 -0.000143 -0.000174 -0.000773 0.000536 0.000221 29O 1f+1 0.000136 -0.000013 0.000062 -0.000707 0.000288 -0.000482 29O 1f-1 -0.000218 -0.000049 -0.000203 -0.000803 0.000813 0.000206 29O 1f+2 0.000170 0.000260 0.000288 0.000506 -0.000698 -0.000198 29O 1f-2 0.000164 -0.000396 -0.000011 0.000970 -0.000154 0.000979 29O 1f+3 0.000124 -0.000011 0.000392 -0.000548 -0.000268 -0.000571 29O 1f-3 0.000184 0.000212 0.000068 -0.000484 0.000496 -0.000025 30O 1s 0.000816 0.005181 -0.003678 0.004539 0.001142 -0.015722 30O 2s 0.000086 0.000167 -0.000042 0.000101 0.000171 -0.002655 30O 3s -0.012732 -0.064120 0.042547 -0.052770 -0.023162 0.334564 30O 4s 0.043762 0.220285 -0.145276 0.187544 0.071233 -1.048117 30O 5s 0.047657 0.057446 -0.030352 -0.354237 0.015265 -0.541039 30O 1pz 0.001741 0.012869 -0.008414 0.008061 0.001700 -0.047488 30O 1px -0.002198 -0.005092 0.002817 -0.003691 -0.004573 0.064604 30O 1py -0.004656 -0.013167 0.008606 -0.008503 -0.004261 0.051752 30O 2pz -0.016537 -0.077228 0.049191 -0.037262 -0.021331 0.399098 30O 2px 0.016128 0.038836 -0.019715 0.015554 0.035229 -0.527350 30O 2py 0.028123 0.089194 -0.056718 0.042974 0.030296 -0.443383 30O 3pz -0.007701 -0.008475 0.006833 0.048933 -0.002416 0.146361 30O 3px 0.018317 0.030215 -0.023369 -0.171531 -0.003062 -0.101587 30O 3py 0.007879 0.055980 -0.048251 0.011526 0.011000 -0.184175 30O 1dz2 -0.000737 -0.000407 0.000535 -0.002193 0.000312 0.002235 30O 1dxz -0.000351 0.001287 -0.000163 0.000798 0.001465 -0.011131 30O 1dyz 0.000657 0.003663 -0.002264 0.001776 0.000026 -0.007101 30O 1dx2y2 0.000438 0.005818 -0.003755 0.005328 0.000451 -0.002119 30O 1dxy -0.001027 -0.005116 0.003552 -0.004382 -0.000858 0.016942 30O 2dz2 0.000697 -0.000290 -0.000735 0.006212 -0.003290 0.035134 30O 2dxz -0.002796 -0.009281 0.002645 -0.001341 -0.016183 0.218115 30O 2dyz -0.006798 -0.027424 0.016525 -0.013229 -0.009897 0.166590 30O 2dx2y2 -0.001977 -0.025803 0.017880 -0.022690 0.002538 -0.040551 30O 2dxy 0.007203 0.023477 -0.014417 0.013188 0.016330 -0.254069 30O 1f0 0.000765 0.001686 -0.000979 0.001886 0.003464 -0.053420 30O 1f+1 -0.000124 -0.003485 0.002436 -0.002323 0.001441 -0.015647 30O 1f-1 -0.000141 0.000795 -0.000447 0.000424 0.000820 -0.006491 30O 1f+2 0.000174 0.001279 -0.001445 0.001280 -0.002268 0.029544 30O 1f-2 -0.001771 -0.004089 0.002066 -0.002777 -0.006935 0.096797 30O 1f+3 -0.000184 0.000599 -0.000146 -0.000050 0.001919 -0.035113 30O 1f-3 -0.000045 0.002991 -0.002601 0.002342 -0.005011 0.070409 31O 1s -0.000900 -0.005262 -0.003588 0.004498 -0.001117 0.015726 31O 2s -0.000087 -0.000169 -0.000043 0.000096 -0.000167 0.002654 31O 3s 0.013720 0.065139 0.041567 -0.052189 0.022683 -0.334762 31O 4s -0.047156 -0.223787 -0.141892 0.185558 -0.069601 1.049094 31O 5s -0.052043 -0.055052 -0.032632 -0.355302 -0.016387 0.542372 31O 1pz 0.002046 0.013002 0.008305 -0.007843 0.001620 -0.047372 31O 1px -0.002242 -0.005253 -0.002807 0.003677 -0.004505 0.064667 31O 1py -0.004842 -0.013345 -0.008413 0.008310 -0.004203 0.051895 31O 2pz -0.018227 -0.077955 -0.048487 0.035968 -0.020775 0.398385 31O 2px 0.016634 0.039650 0.019597 -0.015263 0.034619 -0.527990 31O 2py 0.029631 0.090302 0.055707 -0.041634 0.029862 -0.444788 31O 3pz -0.007826 -0.008878 -0.007247 -0.047414 -0.001919 0.146842 31O 3px 0.021325 0.027425 0.023251 0.173195 -0.002494 -0.102144 31O 3py 0.010378 0.058210 0.048899 -0.012527 0.010481 -0.185106 31O 1dz2 0.000677 0.000442 0.000484 -0.002202 -0.000305 -0.002188 31O 1dxz 0.000410 -0.001307 -0.000176 0.000816 -0.001424 0.011132 31O 1dyz -0.000716 -0.003708 -0.002269 0.001666 -0.000033 0.007090 31O 1dx2y2 -0.000519 -0.005963 -0.003729 0.005286 -0.000439 0.002139 31O 1dxy 0.001165 0.005206 0.003509 -0.004306 0.000818 -0.016965 31O 2dz2 -0.000443 0.000244 -0.000582 0.006245 0.003266 -0.035944 31O 2dxz 0.002727 0.009380 0.002655 -0.001297 0.015818 -0.217788 31O 2dyz 0.007235 0.027809 0.016404 -0.012691 0.009750 -0.166621 31O 2dx2y2 0.002431 0.026413 0.017734 -0.022452 -0.002484 0.040174 31O 2dxy -0.007771 -0.023870 -0.014264 0.012869 -0.016010 0.254798 31O 1f0 0.000793 0.001739 0.000968 -0.001885 0.003399 -0.053510 31O 1f+1 -0.000216 -0.003537 -0.002406 0.002299 0.001402 -0.015295 31O 1f-1 -0.000122 0.000790 0.000433 -0.000410 0.000777 -0.006235 31O 1f+2 0.000225 0.001365 0.001452 -0.001319 -0.002214 0.029314 31O 1f-2 -0.001797 -0.004168 -0.002016 0.002725 -0.006828 0.096802 31O 1f+3 -0.000150 0.000604 0.000167 0.000079 0.001900 -0.035450 31O 1f-3 0.000014 0.003045 0.002557 -0.002333 -0.004929 0.070481 32O 1s 0.000122 0.000066 0.000668 -0.000125 -0.000267 -0.000153 32O 2s -0.000013 -0.000014 -0.000059 0.000015 0.000074 0.000053 32O 3s -0.000814 -0.000055 -0.006192 0.000758 0.000689 -0.000234 32O 4s 0.004279 0.000917 0.016143 -0.002221 -0.002863 -0.000023 32O 5s -0.022891 -0.011986 -0.015234 0.008812 0.027784 0.021253 32O 1pz 0.000828 -0.000460 0.000272 -0.000270 -0.000227 -0.000226 32O 1px -0.000352 -0.000688 -0.000708 -0.000102 0.000720 0.000690 32O 1py 0.000262 0.000350 -0.000023 0.000216 0.000262 0.000484 32O 2pz -0.004916 0.003334 0.000007 0.009700 0.007185 -0.002331 32O 2px 0.001871 0.004253 0.001303 0.002813 -0.002809 -0.006273 32O 2py -0.001615 -0.002552 0.001194 -0.000294 0.002100 0.002300 32O 3pz 0.008327 0.007215 0.001472 0.032052 0.003388 -0.007798 32O 3px -0.007969 -0.004536 0.000902 0.009168 0.008309 0.005073 32O 3py -0.005278 0.001722 0.003532 0.003456 0.010126 0.006656 32O 1dz2 0.000145 0.000214 0.000334 0.000188 -0.001093 0.000221 32O 1dxz -0.000180 -0.000267 0.000637 0.000803 0.001026 -0.000601 32O 1dyz -0.000249 -0.000363 0.000041 -0.000042 -0.000349 -0.000076 32O 1dx2y2 0.000016 0.000061 -0.000813 0.000852 0.000084 -0.000846 32O 1dxy 0.000481 -0.000364 -0.000126 0.000163 0.000507 0.001300 32O 2dz2 -0.001032 -0.000404 -0.000300 0.002539 0.004611 -0.000013 32O 2dxz 0.000405 -0.000620 -0.001382 -0.004529 -0.002367 0.003178 32O 2dyz -0.000197 0.002065 0.000281 0.005283 0.003210 -0.001555 32O 2dx2y2 0.000090 -0.000435 0.001912 -0.003058 -0.000876 0.002082 32O 2dxy -0.001092 0.001551 -0.000022 0.001415 -0.000935 -0.004207 32O 1f0 -0.000108 -0.000150 0.000182 0.000761 0.000512 0.000218 32O 1f+1 0.000137 -0.000020 -0.000062 0.000704 0.000303 -0.000489 32O 1f-1 -0.000203 -0.000054 0.000223 0.000844 0.000806 0.000191 32O 1f+2 0.000159 0.000267 -0.000305 -0.000504 -0.000709 -0.000212 32O 1f-2 0.000161 -0.000375 0.000001 -0.000965 -0.000147 0.000966 32O 1f+3 0.000108 -0.000035 -0.000391 0.000543 -0.000278 -0.000540 32O 1f-3 0.000179 0.000206 -0.000073 0.000502 0.000504 -0.000037 33O 1s 0.005024 -0.000909 -0.004021 -0.004182 -0.015788 -0.001165 33O 2s 0.000200 -0.000089 -0.000089 -0.000122 -0.002638 -0.000156 33O 3s -0.063800 0.014004 0.048157 0.049923 0.335195 0.022895 33O 4s 0.218921 -0.047800 -0.164243 -0.177328 -1.054615 -0.070786 33O 5s 0.091032 -0.053443 -0.039810 0.316127 -0.536106 -0.004316 33O 1pz -0.014546 0.004964 0.010621 0.008560 0.061332 0.004582 33O 1px 0.009915 -0.002407 -0.007067 -0.006301 -0.072553 -0.004091 33O 1py -0.007495 0.000259 0.005636 0.003988 0.008353 -0.000865 33O 2pz 0.099167 -0.031478 -0.070475 -0.044557 -0.523981 -0.033298 33O 2px -0.064827 0.019993 0.043098 0.029128 0.595209 0.035347 33O 2py 0.042066 -0.005642 -0.032127 -0.019375 -0.079073 -0.000402 33O 3pz 0.100863 -0.023520 -0.078170 -0.008375 -0.224477 -0.010445 33O 3px -0.018152 0.020669 0.001255 -0.173472 0.139046 -0.004459 33O 3py 0.018750 -0.003384 -0.012846 -0.051774 -0.081362 -0.004418 33O 1dz2 -0.006563 0.000411 0.004862 0.004750 0.004511 0.000647 33O 1dxz 0.005464 -0.001297 -0.004116 -0.003800 -0.019378 -0.000725 33O 1dyz -0.000630 0.000096 0.000422 -0.000109 -0.001542 -0.000479 33O 1dx2y2 0.001507 -0.000926 -0.002065 -0.002440 0.005689 0.001141 33O 1dxy 0.003532 -0.000506 -0.002676 -0.004351 -0.008102 -0.000682 33O 2dz2 0.032479 -0.004368 -0.024725 -0.021793 -0.052033 -0.003543 33O 2dxz -0.031338 0.010402 0.021217 0.014883 0.326780 0.019695 33O 2dyz 0.012901 -0.002595 -0.009446 -0.006792 -0.024373 -0.000529 33O 2dx2y2 -0.002530 -0.000490 0.006127 0.009528 -0.172779 -0.012925 33O 2dxy -0.014500 0.002437 0.010889 0.014550 0.061366 0.004185 33O 1f0 0.003113 -0.000311 -0.002872 -0.002294 0.044439 0.003489 33O 1f+1 -0.002791 0.000665 0.002000 0.001922 0.068582 0.004101 33O 1f-1 0.002492 -0.000859 -0.002237 -0.002360 0.002984 0.000129 33O 1f+2 0.001415 -0.001562 -0.000485 -0.001007 -0.100039 -0.006975 33O 1f-2 -0.003623 0.000731 0.002619 0.002369 0.020250 0.001768 33O 1f+3 0.000646 -0.000311 -0.000106 -0.000643 -0.043258 -0.002829 33O 1f-3 0.003755 -0.000357 -0.002797 -0.002115 0.020856 0.001600 34O 1s -0.000884 -0.005178 -0.003541 0.004429 -0.001028 0.015819 34O 2s -0.000098 -0.000208 -0.000071 0.000143 -0.000189 0.002647 34O 3s 0.013994 0.065800 0.042259 -0.053443 0.022281 -0.335975 34O 4s -0.048484 -0.226239 -0.143787 0.188947 -0.068991 1.057758 34O 5s -0.046634 -0.090049 -0.062624 -0.301035 -0.031654 0.534566 34O 1pz -0.000288 0.005418 0.003887 -0.002989 -0.001578 0.003564 34O 1px 0.004682 0.016785 0.010458 -0.011133 0.006052 -0.093458 34O 1py -0.003504 -0.008444 -0.005354 0.005112 -0.002235 0.019346 34O 2pz -0.001713 -0.027993 -0.021005 0.014384 0.005357 -0.020823 34O 2px -0.034175 -0.111025 -0.067210 0.056581 -0.051025 0.778093 34O 2py 0.019845 0.058706 0.037987 -0.029707 0.014104 -0.178162 34O 3pz -0.000715 -0.008661 0.003122 0.066809 0.002813 0.048065 34O 3px -0.031751 -0.066959 -0.049049 -0.135758 -0.006729 0.234146 34O 3py 0.012991 0.083143 0.058142 -0.094898 0.003377 -0.134294 34O 1dz2 0.000378 -0.002510 -0.000763 0.001143 -0.001334 0.007756 34O 1dxz 0.000534 0.002533 0.001555 -0.003347 0.000085 -0.002404 34O 1dyz 0.000166 0.002403 0.001419 -0.003255 0.000711 -0.006553 34O 1dx2y2 0.000832 0.001488 0.000772 -0.000714 0.000536 -0.016289 34O 1dxy -0.001513 -0.008376 -0.005802 0.006874 -0.000385 0.010910 34O 2dz2 0.003634 0.017754 0.008366 -0.007269 0.013759 -0.180528 34O 2dxz -0.001929 -0.013146 -0.008686 0.014453 0.001175 -0.013419 34O 2dyz 0.000538 -0.001550 -0.000744 0.005021 -0.002216 0.025911 34O 2dx2y2 -0.007437 -0.012274 -0.005145 0.002244 -0.019061 0.300216 34O 2dxy 0.009460 0.043345 0.029146 -0.030944 0.008419 -0.143180 34O 1f0 -0.000165 -0.002404 -0.001303 0.001107 -0.000462 0.010169 34O 1f+1 0.001139 0.002483 0.001222 -0.002165 0.005320 -0.078948 34O 1f-1 -0.001255 -0.002938 -0.001944 0.002261 -0.001110 0.015652 34O 1f+2 0.000176 -0.000565 -0.000388 0.000114 -0.000017 -0.005340 34O 1f-2 0.000817 0.004581 0.003075 -0.003432 -0.000850 0.014648 34O 1f+3 0.000561 -0.001974 -0.002125 0.001332 0.007065 -0.093417 34O 1f-3 -0.000742 -0.003360 -0.002128 0.002518 -0.003974 0.062753 35O 1s 0.005143 -0.000839 -0.004140 -0.004116 -0.015713 -0.001084 35O 2s 0.000172 -0.000092 -0.000055 -0.000093 -0.002651 -0.000176 35O 3s -0.064032 0.013246 0.048123 0.047605 0.334335 0.022517 35O 4s 0.220374 -0.045678 -0.165348 -0.170522 -1.048501 -0.069282 35O 5s 0.065540 -0.043491 0.002440 0.361892 -0.539693 -0.023346 35O 1pz -0.007983 0.003031 0.005913 0.004563 0.010931 0.001432 35O 1px -0.011916 0.004400 0.008116 0.007127 0.085354 0.006214 35O 1py -0.012416 0.001799 0.009294 0.006936 0.040656 0.001224 35O 2pz 0.053205 -0.016711 -0.038976 -0.023849 -0.107176 -0.008205 35O 2px 0.084561 -0.030129 -0.053246 -0.030692 -0.708707 -0.047517 35O 2py 0.074496 -0.016661 -0.053227 -0.030562 -0.344436 -0.017704 35O 3pz 0.034738 0.000176 -0.041207 -0.092598 -0.103938 -0.006826 35O 3px 0.058046 -0.025144 -0.031250 0.153930 -0.192128 -0.005563 35O 3py 0.008445 -0.007139 0.000370 0.023009 -0.137789 -0.002146 35O 1dz2 0.001488 -0.001045 -0.001562 -0.001471 -0.012351 -0.000023 35O 1dxz -0.007524 0.001049 0.005847 0.006188 0.009780 0.000621 35O 1dyz -0.001659 0.000707 0.001386 -0.000199 -0.001396 -0.000710 35O 1dx2y2 -0.000597 -0.000224 0.000069 -0.000971 0.007028 0.000737 35O 1dxy -0.003405 0.000286 0.001724 0.002221 0.012923 0.001123 35O 2dz2 -0.007528 0.005491 0.004649 0.001872 0.190230 0.010980 35O 2dxz 0.034131 -0.005994 -0.026125 -0.023779 -0.085845 -0.005148 35O 2dyz 0.015838 -0.004383 -0.011912 -0.006022 -0.020609 0.000157 35O 2dx2y2 0.005881 -0.003189 -0.001358 0.005388 -0.193485 -0.013398 35O 2dxy 0.023495 -0.006458 -0.012840 -0.009125 -0.246917 -0.016747 35O 1f0 -0.001436 -0.000277 0.001003 0.000574 0.022580 0.001208 35O 1f+1 0.002925 0.000252 -0.002865 -0.002134 0.075849 0.005521 35O 1f-1 -0.001923 0.000548 0.000793 0.000617 0.039229 0.003101 35O 1f+2 -0.000926 -0.000120 0.000834 0.000966 -0.025542 -0.001435 35O 1f-2 0.004288 -0.001119 -0.003402 -0.003090 -0.015052 -0.000967 35O 1f+3 -0.002140 0.000517 0.001406 0.001167 0.026700 0.001360 35O 1f-3 -0.002327 0.001384 0.001088 0.001623 0.100432 0.006963 732 733 734 735 736 737 23.43028 23.47562 43.57111 43.59445 43.86637 43.87030 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000456 0.000014 -0.000274 -0.000699 0.000092 0.000020 0Cu 2s 0.002631 0.000017 -0.000605 -0.002235 0.000234 0.000061 0Cu 3s 0.010546 0.000218 -0.004805 -0.013467 0.001670 0.000386 0Cu 4s -0.039641 -0.000284 0.011297 0.032260 -0.003979 -0.000887 0Cu 5s 0.445722 -0.002409 0.279650 0.003029 0.024946 0.010471 0Cu 6s -0.002521 -0.000093 -0.084494 -0.024006 -0.023744 -0.003885 0Cu 1pz 0.000124 -0.000012 -0.000153 0.000094 0.000063 -0.000136 0Cu 1px -0.000362 -0.000020 0.000496 -0.000203 -0.000011 -0.000077 0Cu 1py 0.000050 0.000021 -0.000050 0.000108 -0.000019 0.000107 0Cu 2pz -0.000364 0.000049 0.000734 -0.000432 -0.000367 0.001583 0Cu 2px 0.001032 0.000101 -0.002429 0.000949 0.000226 0.000662 0Cu 2py -0.000361 -0.000094 0.000159 -0.000487 -0.000869 -0.000530 0Cu 3pz -0.001213 -0.000220 -0.003484 0.002035 0.001564 -0.010539 0Cu 3px 0.003857 -0.000419 0.011561 -0.005217 -0.001866 -0.003739 0Cu 3py 0.002202 0.000291 0.000709 0.000897 0.008453 0.001799 0Cu 1dz2 0.000787 -0.001635 -0.000952 -0.000251 0.000037 0.000214 0Cu 1dxz 0.001046 0.000320 -0.001285 -0.000017 0.000143 -0.000480 0Cu 1dyz 0.000234 -0.004611 -0.000319 -0.000122 -0.000226 -0.000294 0Cu 1dx2y2 -0.001434 -0.000410 0.001826 0.000119 -0.000412 -0.000064 0Cu 1dxy -0.000735 -0.001753 0.000997 0.000130 0.000670 -0.000186 0Cu 2dz2 -0.004222 0.003929 0.002821 0.002686 -0.000067 -0.000715 0Cu 2dxz -0.005585 -0.000745 0.003749 0.002414 -0.000379 0.001497 0Cu 2dyz -0.001275 0.011391 0.000978 0.001004 0.000695 0.000884 0Cu 2dx2y2 0.007852 0.000851 -0.005315 -0.003894 0.001212 0.000176 0Cu 2dxy 0.003701 0.004258 -0.003066 -0.001884 -0.002239 0.000614 0Cu 3dz2 0.021371 0.003378 -0.002588 -0.024529 0.000410 -0.001558 0Cu 3dxz 0.027638 -0.000829 -0.001388 -0.030565 0.000249 0.000055 0Cu 3dyz 0.006687 0.006610 -0.001489 -0.007670 0.000139 -0.004498 0Cu 3dx2y2 -0.039673 0.002252 0.002111 0.045625 -0.000895 0.000643 0Cu 3dxy -0.017306 0.003208 0.003316 0.019092 0.001356 -0.002153 0Cu 4pz 0.027033 0.004557 0.070622 -0.013065 -0.002113 -0.051535 0Cu 4px -0.082506 0.004122 -0.224673 0.034856 -0.007015 -0.019161 0Cu 4py -0.017564 -0.003250 -0.034384 -0.002857 0.067056 -0.010399 0Cu 4dz2 0.122065 0.063889 0.175874 -0.229640 -0.003426 0.067970 0Cu 4dxz 0.183353 -0.015619 0.238598 -0.302798 0.012949 -0.076116 0Cu 4dyz 0.021706 0.189015 0.048602 -0.063754 -0.029927 0.047613 0Cu 4dx2y2 -0.280932 0.023135 -0.330053 0.439408 -0.033084 -0.031465 0Cu 4dxy -0.088386 0.071265 -0.109179 0.174207 0.071104 0.012596 0Cu 1f0 0.000197 0.000474 -0.000857 0.000504 -0.000380 -0.000127 0Cu 1f+1 -0.000165 -0.000638 0.000587 -0.000334 -0.000167 0.000520 0Cu 1f-1 0.000018 0.000746 0.000023 -0.000075 -0.000670 0.000610 0Cu 1f+2 -0.000220 0.000405 0.001177 -0.000769 -0.000106 -0.001016 0Cu 1f-2 -0.000099 -0.001464 0.000333 -0.000243 -0.000803 -0.000171 0Cu 1f+3 -0.000272 0.000159 0.001285 -0.000829 0.000434 0.000544 0Cu 1f-3 -0.000120 0.000867 0.000554 -0.000328 -0.000652 -0.000051 1Cu 1s 0.000448 0.000003 -0.000294 0.000697 0.000097 0.000026 1Cu 2s 0.002612 -0.000006 -0.000668 0.002232 0.000250 0.000080 1Cu 3s 0.010403 0.000035 -0.005190 0.013430 0.001760 0.000498 1Cu 4s -0.039322 0.000075 0.012197 -0.032186 -0.004191 -0.001152 1Cu 5s 0.443635 -0.004216 0.279170 0.006511 0.025577 0.010954 1Cu 6s -0.003162 0.000381 -0.084711 0.022434 -0.023133 -0.004199 1Cu 1pz -0.000113 0.000013 0.000152 0.000101 -0.000071 0.000141 1Cu 1px 0.000364 0.000028 -0.000489 -0.000214 0.000010 0.000079 1Cu 1py -0.000046 -0.000018 0.000047 0.000111 0.000012 -0.000119 1Cu 2pz 0.000313 -0.000056 -0.000726 -0.000462 0.000405 -0.001597 1Cu 2px -0.001039 -0.000139 0.002398 0.001004 -0.000222 -0.000666 1Cu 2py 0.000342 0.000083 -0.000149 -0.000501 0.000889 0.000582 1Cu 3pz 0.001333 0.000217 0.003443 0.002149 -0.001674 0.010507 1Cu 3px -0.003823 0.000536 -0.011415 -0.005505 0.001852 0.003734 1Cu 3py -0.002184 -0.000278 -0.000727 0.000912 -0.008431 -0.001903 1Cu 1dz2 0.000777 -0.001643 -0.000937 0.000229 0.000035 0.000221 1Cu 1dxz 0.001044 0.000324 -0.001301 -0.000014 0.000163 -0.000453 1Cu 1dyz 0.000200 -0.004656 -0.000301 0.000105 -0.000226 -0.000302 1Cu 1dx2y2 -0.001435 -0.000426 0.001824 -0.000069 -0.000423 -0.000087 1Cu 1dxy -0.000762 -0.001782 0.001021 -0.000100 0.000649 -0.000190 1Cu 2dz2 -0.004182 0.003947 0.002797 -0.002623 -0.000074 -0.000739 1Cu 2dxz -0.005580 -0.000777 0.003870 -0.002329 -0.000460 0.001360 1Cu 2dyz -0.001155 0.011547 0.000885 -0.000951 0.000706 0.000926 1Cu 2dx2y2 0.007852 0.000917 -0.005405 0.003744 0.001280 0.000290 1Cu 2dxy 0.003783 0.004355 -0.003206 0.001791 -0.002131 0.000641 1Cu 3dz2 0.021250 0.003304 -0.002955 0.024451 0.000465 -0.001570 1Cu 3dxz 0.027556 -0.000703 -0.002270 0.030756 0.000453 0.000504 1Cu 3dyz 0.006407 0.005943 -0.001143 0.007420 0.000156 -0.004652 1Cu 3dx2y2 -0.039587 0.002154 0.003336 -0.045680 -0.001073 0.000347 1Cu 3dxy -0.017424 0.002909 0.004082 -0.019145 0.000978 -0.002273 1Cu 4pz -0.027225 -0.004131 -0.070295 -0.014919 0.002763 0.048920 1Cu 4px 0.082101 -0.004789 0.223575 0.040694 0.006520 0.018166 1Cu 4py 0.018022 0.003472 0.034496 -0.001845 -0.064360 0.010829 1Cu 4dz2 0.121892 0.064950 0.171226 0.237354 -0.003898 0.067521 1Cu 4dxz 0.183919 -0.014456 0.231365 0.310206 0.012823 -0.075449 1Cu 4dyz 0.020480 0.188641 0.050846 0.073058 -0.029780 0.047160 1Cu 4dx2y2 -0.281538 0.021978 -0.318671 -0.447973 -0.032662 -0.032232 1Cu 4dxy -0.089400 0.070467 -0.103854 -0.175389 0.070349 0.011908 1Cu 1f0 -0.000188 -0.000473 0.000850 0.000537 0.000384 0.000116 1Cu 1f+1 0.000166 0.000641 -0.000570 -0.000349 0.000174 -0.000530 1Cu 1f-1 0.000001 -0.000739 -0.000018 -0.000064 0.000681 -0.000633 1Cu 1f+2 0.000221 -0.000406 -0.001165 -0.000809 0.000111 0.001040 1Cu 1f-2 0.000097 0.001467 -0.000337 -0.000279 0.000816 0.000166 1Cu 1f+3 0.000270 -0.000155 -0.001258 -0.000857 -0.000435 -0.000539 1Cu 1f-3 0.000128 -0.000864 -0.000549 -0.000340 0.000664 0.000050 2C 1s 0.028021 0.040615 0.001320 -0.000291 -0.000103 0.000192 2C 2s -0.035720 -0.052692 -0.002610 0.000569 0.000202 -0.000386 2C 3s 0.088130 0.130790 0.007886 0.000512 0.000313 0.001059 2C 4s -0.721680 -0.881532 0.006585 -0.007199 -0.007677 0.003430 2C 5s 0.686673 0.219372 -0.163397 0.021039 0.047814 -0.087124 2C 1pz -0.006788 -0.002585 0.003330 -0.000689 0.000054 0.001096 2C 1px -0.002398 -0.001702 0.001262 0.000575 -0.000771 -0.001036 2C 1py -0.001583 0.000777 0.001400 0.000041 -0.000468 -0.000065 2C 2pz -0.373454 -0.434906 -0.006822 0.008142 -0.014056 0.005911 2C 2px -0.057434 -0.065968 -0.000566 -0.016455 0.028155 -0.015664 2C 2py -0.276591 -0.320729 -0.000172 -0.002780 0.005262 -0.000364 2C 3pz 0.187712 0.065429 -0.018955 0.037081 -0.002530 0.017446 2C 3px 0.056790 0.031328 -0.001087 -0.101701 0.047975 -0.104742 2C 3py 0.064167 0.000790 -0.018757 -0.020390 0.014737 -0.035249 2C 1dz2 -0.001689 -0.002739 -0.000284 -0.002236 0.001445 -0.002335 2C 1dxz 0.001605 0.000262 -0.000613 0.003306 -0.002400 0.003600 2C 1dyz -0.005526 -0.007844 0.000455 0.000531 -0.000567 0.001211 2C 1dx2y2 -0.003467 -0.000702 0.001324 0.000790 -0.000555 0.001880 2C 1dxy -0.003523 -0.003085 0.000787 0.000583 -0.001232 -0.000002 2C 2dz2 -0.067044 -0.081001 0.003025 0.014838 -0.010342 0.015801 2C 2dxz -0.056877 -0.063539 0.005314 -0.023446 0.015446 -0.022926 2C 2dyz -0.044663 -0.056146 -0.003166 0.001391 0.000232 0.000187 2C 2dx2y2 0.059634 0.063808 -0.006006 -0.000946 0.004239 -0.004308 2C 2dxy 0.010887 0.009299 -0.004639 -0.014939 0.006141 -0.014619 2C 1f0 0.009116 0.007014 0.000868 0.001244 0.001480 -0.000993 2C 1f+1 0.016592 0.013015 0.000760 -0.001213 -0.001576 0.001188 2C 1f-1 0.040354 0.038289 0.000394 -0.000249 -0.000008 -0.000470 2C 1f+2 -0.026269 -0.023568 -0.000534 -0.000849 -0.000487 0.000263 2C 1f-2 0.009474 0.009077 0.000154 -0.001390 -0.001297 0.002000 2C 1f+3 0.008887 0.008992 -0.000182 -0.000174 -0.000604 0.001441 2C 1f-3 0.005365 0.003215 0.000566 -0.000311 -0.000025 0.000161 3C 1s 0.028278 -0.041161 0.001157 0.000336 -0.000011 -0.000152 3C 2s -0.036087 0.053377 -0.002288 -0.000655 0.000027 0.000307 3C 3s 0.086670 -0.131880 0.007436 -0.000094 0.001620 -0.000284 3C 4s -0.704515 0.895229 0.004844 0.003799 -0.016583 -0.006157 3C 5s 0.674180 -0.227291 -0.139839 0.000878 0.050702 0.092140 3C 1pz -0.001373 -0.000652 0.001217 -0.000108 0.000323 -0.000702 3C 1px -0.000847 -0.000866 0.000369 0.000739 -0.001316 0.000468 3C 1py 0.007179 -0.003419 -0.003474 -0.000147 0.000188 0.000412 3C 2pz -0.241433 0.289979 -0.000501 0.005343 0.000626 0.010480 3C 2px -0.159633 0.194471 0.001874 -0.017615 -0.018147 -0.029987 3C 2py 0.354238 -0.430575 0.009308 0.001076 0.001856 -0.000241 3C 3pz 0.055345 -0.000102 -0.015515 0.029952 0.040686 0.023031 3C 3px 0.039337 0.002645 -0.009227 -0.102095 -0.100341 -0.038989 3C 3py -0.189537 0.077415 0.010219 -0.021778 -0.027356 -0.030007 3C 1dz2 0.003737 -0.002750 -0.000582 0.000120 0.000771 -0.000236 3C 1dxz 0.001558 0.000293 -0.000732 0.000164 -0.000658 0.000601 3C 1dyz 0.006100 -0.007999 -0.000791 0.001262 0.001802 0.001350 3C 1dx2y2 -0.001215 -0.001162 0.000975 0.001435 0.001316 0.001096 3C 1dxy 0.001266 -0.002739 0.000361 -0.003528 -0.004222 -0.002440 3C 2dz2 -0.009417 0.005840 0.004451 0.007555 0.006315 0.002201 3C 2dxz -0.043018 0.048583 0.002865 -0.010568 -0.009815 -0.003812 3C 2dyz 0.025928 -0.036881 0.005702 -0.007353 -0.009500 -0.004185 3C 2dx2y2 0.091242 -0.108196 -0.007235 -0.014119 -0.011396 -0.007282 3C 2dxy 0.044085 -0.055609 -0.001407 0.023757 0.025794 0.017840 3C 1f0 -0.021119 0.022184 0.000118 -0.000075 -0.000557 0.000140 3C 1f+1 0.000294 0.001270 0.000437 0.000373 0.000150 -0.000351 3C 1f-1 -0.007101 0.007689 0.000110 0.000098 0.000932 0.000697 3C 1f+2 -0.023274 0.022951 -0.000240 -0.001653 0.001782 0.001384 3C 1f-2 -0.028286 0.026903 -0.000466 0.000526 -0.000757 -0.000221 3C 1f+3 0.025846 -0.023558 0.000669 -0.001451 0.000620 0.001432 3C 1f-3 -0.017125 0.014211 -0.000675 -0.000955 0.001882 0.001606 4C 1s -0.709970 -0.694938 0.003937 -0.001109 -0.000439 0.000513 4C 2s 0.955847 0.937059 -0.008713 0.002324 0.000943 -0.001111 4C 3s -1.016684 -0.984694 0.003612 -0.017661 -0.004808 0.004362 4C 4s 0.058231 -0.056090 0.029394 0.068019 0.021012 -0.016939 4C 5s -0.840351 -1.333757 -0.212491 0.018825 0.006274 -0.052944 4C 1pz -0.010409 -0.007641 0.000635 0.002308 -0.007904 0.010732 4C 1px -0.001905 -0.001115 0.003819 -0.011454 0.024463 -0.032898 4C 1py -0.009687 -0.008636 0.001404 -0.002824 0.004834 -0.006113 4C 2pz -0.841178 -0.912824 0.033533 0.090460 -0.138377 0.191674 4C 2px -0.154491 -0.174071 0.022322 -0.241013 0.424879 -0.589362 4C 2py -0.554735 -0.600923 0.032002 -0.041233 0.083535 -0.117708 4C 3pz 0.254483 -0.454497 -0.175342 -0.116828 0.098864 -0.176508 4C 3px 0.047428 -0.088766 -0.045313 0.420242 -0.180758 0.250674 4C 3py 0.186697 -0.306361 -0.125662 0.098967 -0.012364 -0.005521 4C 1dz2 0.022584 0.021316 -0.004450 0.006438 -0.013957 0.019266 4C 1dxz 0.079971 0.074063 -0.005561 -0.010478 0.023864 -0.033157 4C 1dyz -0.061075 -0.056309 0.002627 0.000361 -0.000774 0.001302 4C 1dx2y2 -0.131216 -0.122853 0.010493 -0.000727 0.000738 -0.000868 4C 1dxy -0.080794 -0.075161 0.006250 -0.007876 0.017295 -0.024293 4C 2dz2 0.259632 0.297483 -0.006026 0.063823 -0.098663 0.131395 4C 2dxz 0.255874 0.310204 0.005528 -0.117618 0.171021 -0.228027 4C 2dyz 0.177028 0.183702 0.000363 0.002654 0.002209 0.000579 4C 2dx2y2 -0.357081 -0.434896 0.007944 0.001208 0.011672 -0.010527 4C 2dxy -0.103225 -0.138643 0.011834 -0.082735 0.125171 -0.176664 4C 1f0 0.045455 0.046976 -0.000839 -0.002983 -0.003964 0.001851 4C 1f+1 0.104195 0.108469 0.000024 -0.001762 0.006226 -0.005458 4C 1f-1 -0.003857 -0.006994 -0.000453 0.003981 -0.008700 0.013764 4C 1f+2 -0.080477 -0.082277 0.000082 0.010203 -0.010385 0.016303 4C 1f-2 -0.007442 -0.008963 0.001295 -0.005205 0.014401 -0.021632 4C 1f+3 -0.017565 -0.018929 0.000078 0.008161 -0.010806 0.010834 4C 1f-3 0.092693 0.096765 -0.000960 0.007666 -0.016471 0.021071 5C 1s -0.696911 0.711588 0.003711 0.000740 -0.000667 -0.000394 5C 2s 0.938254 -0.959510 -0.008234 -0.001552 0.001438 0.000847 5C 3s -0.996088 1.007389 -0.000357 0.012645 -0.003389 -0.008147 5C 4s 0.047236 0.062036 0.046047 -0.050845 0.006448 0.036769 5C 5s -0.838636 1.349939 -0.180567 -0.026620 -0.017953 0.043172 5C 1pz -0.008858 0.008048 0.001778 0.004135 0.010566 0.007478 5C 1px -0.004544 0.004224 -0.001733 -0.010259 -0.033337 -0.024593 5C 1py 0.010031 -0.007766 -0.001660 -0.002561 -0.006466 -0.004517 5C 2pz -0.478830 0.544757 0.023621 0.071006 0.180011 0.142997 5C 2px -0.332136 0.361489 0.015811 -0.249156 -0.580676 -0.438911 5C 2py 0.813941 -0.922673 -0.040883 -0.039784 -0.106604 -0.089334 5C 3pz 0.158571 0.266921 -0.084737 -0.133025 -0.075497 -0.005325 5C 3px 0.095066 0.173535 -0.053099 0.403699 0.280332 0.225192 5C 3py -0.242250 -0.450053 0.144188 0.095044 0.033517 -0.052845 5C 1dz2 0.093403 -0.090304 -0.006139 0.003805 0.012150 0.008671 5C 1dxz 0.074757 -0.073404 -0.007071 -0.005527 -0.015979 -0.012038 5C 1dyz 0.090968 -0.088359 -0.004877 -0.004645 -0.014269 -0.010519 5C 1dx2y2 -0.101795 0.098918 0.008896 -0.006447 -0.020927 -0.014783 5C 1dxy -0.017251 0.017204 0.003110 0.009997 0.031090 0.023566 5C 2dz2 0.125181 -0.173247 -0.005582 0.042770 0.083152 0.056284 5C 2dxz 0.249803 -0.313037 -0.004288 -0.052153 -0.113452 -0.084318 5C 2dyz -0.075482 0.064872 -0.007345 -0.050963 -0.107568 -0.086698 5C 2dx2y2 -0.406434 0.502493 0.004656 -0.076678 -0.146914 -0.108116 5C 2dxy -0.201260 0.245012 0.003647 0.107638 0.213155 0.167816 5C 1f0 0.053451 -0.060532 -0.000276 -0.006871 -0.013266 -0.013267 5C 1f+1 0.073375 -0.079243 -0.000720 0.008693 0.015657 0.013794 5C 1f-1 -0.004209 0.004145 -0.000331 -0.003070 -0.011634 -0.007149 5C 1f+2 0.004685 -0.007075 -0.000432 0.003263 -0.000785 0.000986 5C 1f-2 -0.064714 0.068970 0.000781 0.008791 0.028048 0.020458 5C 1f+3 0.078323 -0.083364 -0.001257 0.007480 0.007453 0.002369 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-0.042096 31O 1f0 -0.037072 0.037692 0.002530 -0.001126 0.004253 0.003183 31O 1f+1 -0.010099 0.010956 -0.000240 -0.001798 0.002942 0.002283 31O 1f-1 -0.004329 0.004961 0.000563 0.000211 -0.001134 0.000208 31O 1f+2 0.019909 -0.019876 -0.000951 0.001852 -0.003981 -0.003437 31O 1f-2 0.066102 -0.068946 -0.003354 0.004155 -0.008224 -0.006262 31O 1f+3 -0.023631 0.025581 -0.000072 -0.002954 0.004236 0.003203 31O 1f-3 0.048149 -0.048994 -0.002068 0.003783 -0.008656 -0.006987 32O 1s -0.002695 0.000076 0.935597 0.874323 -0.053860 0.013177 32O 2s 0.000329 -0.000018 -1.148704 -1.074147 0.066674 -0.016348 32O 3s 0.029194 -0.000288 1.136454 1.071019 -0.073364 0.020211 32O 4s -0.110670 0.001047 -1.397489 -1.342546 0.103206 -0.032058 32O 5s 0.240585 -0.007722 0.933356 0.966121 -0.050177 -0.001555 32O 1pz 0.000531 -0.000106 0.002822 0.003463 -0.000614 0.002673 32O 1px -0.002144 -0.000058 -0.006198 -0.008627 0.001833 0.000295 32O 1py -0.002322 0.000056 0.014598 0.013271 -0.002777 0.000601 32O 2pz -0.000719 -0.004101 -0.021440 -0.023247 0.003861 -0.012522 32O 2px 0.001433 -0.000596 0.050378 0.058368 -0.011070 0.001764 32O 2py 0.004055 -0.000759 -0.100214 -0.094791 0.017033 -0.006805 32O 3pz -0.030810 -0.000970 -0.049425 -0.054243 0.000882 0.006322 32O 3px 0.070785 -0.000966 0.149482 0.148940 -0.002367 0.010447 32O 3py -0.007630 -0.003103 0.043921 0.025220 0.007591 -0.009437 32O 1dz2 0.001250 -0.000799 0.005952 0.005887 -0.000852 0.000468 32O 1dxz 0.001977 0.000239 0.006400 0.006439 -0.000569 0.000550 32O 1dyz 0.000700 -0.001135 0.001950 0.001816 -0.000042 -0.001189 32O 1dx2y2 -0.003097 -0.000192 -0.005446 -0.005166 0.000246 -0.000460 32O 1dxy -0.001255 -0.000550 -0.005791 -0.005273 0.000754 -0.000749 32O 2dz2 -0.004660 0.000777 -0.046692 -0.046085 0.006534 -0.003441 32O 2dxz -0.005878 -0.000053 -0.038328 -0.038381 0.004835 -0.004056 32O 2dyz -0.002605 0.000344 -0.013667 -0.013182 0.000344 0.001253 32O 2dx2y2 0.008595 0.000784 0.012958 0.013122 -0.000820 0.001185 32O 2dxy 0.004397 0.000713 0.042489 0.040840 -0.003751 0.003804 32O 1f0 0.000363 -0.000637 -0.017669 -0.016389 0.001967 -0.000510 32O 1f+1 -0.000545 -0.000478 0.010996 0.010217 -0.001137 0.001037 32O 1f-1 -0.000753 -0.000379 -0.022260 -0.021598 0.001899 -0.001606 32O 1f+2 -0.000682 0.000128 0.011620 0.010457 -0.001378 0.000565 32O 1f-2 -0.000530 0.000450 -0.011827 -0.011619 0.001390 -0.000114 32O 1f+3 -0.000678 -0.000180 0.002902 0.002403 -0.000362 0.000510 32O 1f-3 -0.000341 -0.000422 0.007605 0.006935 -0.000278 -0.000115 33O 1s 0.011897 0.010512 0.102148 -0.223089 -0.430449 0.575567 33O 2s 0.001784 0.001798 -0.125376 0.274005 0.532315 -0.711846 33O 3s -0.244364 -0.227133 0.123124 -0.278001 -0.567253 0.759127 33O 4s 0.785886 0.708810 -0.149663 0.392578 0.843297 -1.127050 33O 5s 0.093126 0.710851 0.093034 0.025334 -0.316203 0.410547 33O 1pz -0.044737 -0.042533 0.005798 -0.010447 -0.013465 0.018390 33O 1px 0.048464 0.051216 -0.009141 0.012638 0.019702 -0.025908 33O 1py -0.008469 -0.005842 0.000202 -0.002100 -0.001017 0.000329 33O 2pz 0.361276 0.373958 -0.024569 0.086306 0.110176 -0.147512 33O 2px -0.400034 -0.422481 0.038229 -0.100946 -0.157031 0.210788 33O 2py 0.060970 0.059101 -0.001290 0.015068 0.004137 -0.005484 33O 3pz 0.178202 0.201191 0.039760 -0.121782 0.032029 -0.046464 33O 3px -0.058946 -0.197771 -0.082069 -0.040104 -0.034740 0.043944 33O 3py 0.077416 0.037014 -0.004549 -0.098441 0.009610 -0.010031 33O 1dz2 -0.001055 -0.002964 -0.000124 -0.000087 0.000461 -0.002805 33O 1dxz 0.014948 0.013808 0.000434 0.000006 0.004019 -0.008880 33O 1dyz 0.002766 0.002204 -0.001063 0.001308 0.005117 -0.006192 33O 1dx2y2 -0.006370 -0.003894 -0.001078 0.000823 -0.004574 0.002008 33O 1dxy 0.004718 0.006113 -0.000732 0.001051 0.004046 -0.003353 33O 2dz2 0.030046 0.037741 -0.000226 0.002156 -0.002782 0.005050 33O 2dxz -0.230330 -0.230420 0.003764 -0.021771 -0.047492 0.072359 33O 2dyz 0.010662 0.015669 0.001958 -0.001659 -0.011893 0.016387 33O 2dx2y2 0.125873 0.119973 -0.000559 0.011561 0.035710 -0.039060 33O 2dxy -0.040773 -0.045283 0.002253 -0.004815 -0.014219 0.012394 33O 1f0 -0.031326 -0.030281 0.001023 -0.002215 -0.004631 0.005049 33O 1f+1 -0.048342 -0.048236 0.001666 -0.003689 -0.005067 0.006941 33O 1f-1 -0.001488 -0.001685 -0.001314 -0.002196 -0.001593 0.001921 33O 1f+2 0.070450 0.069110 -0.002783 0.004718 0.007415 -0.010723 33O 1f-2 -0.014200 -0.015035 0.001064 -0.000638 -0.000691 0.000278 33O 1f+3 0.030746 0.029368 -0.001796 0.000998 0.003149 -0.004103 33O 1f-3 -0.014349 -0.014562 -0.000507 -0.002534 -0.003043 0.004152 34O 1s 0.011691 -0.010781 0.101097 0.226015 -0.569177 -0.414376 34O 2s 0.001735 -0.001837 -0.124075 -0.277572 0.703817 0.512445 34O 3s -0.239583 0.232709 0.121793 0.280950 -0.749560 -0.546023 34O 4s 0.771606 -0.727314 -0.147738 -0.394984 1.113030 0.812042 34O 5s 0.088502 -0.716527 0.081704 -0.011729 -0.400484 -0.296929 34O 1pz 0.000384 -0.002556 -0.001458 -0.000062 0.003092 0.001964 34O 1px -0.062621 0.066807 0.010553 0.016530 -0.031080 -0.022498 34O 1py 0.016535 -0.013346 -0.001223 -0.003701 0.003791 0.002117 34O 2pz -0.008756 0.012300 0.006173 0.001767 -0.024374 -0.019749 34O 2px 0.514941 -0.564451 -0.045313 -0.130770 0.251655 0.183096 34O 2py -0.127063 0.131006 0.005816 0.029724 -0.028847 -0.020494 34O 3pz 0.062570 -0.003774 -0.017799 0.088139 -0.006239 0.003931 34O 3px 0.151986 -0.278299 0.075952 0.034047 0.075136 0.036272 34O 3py -0.120493 0.087626 -0.000426 -0.130714 -0.019678 -0.005892 34O 1dz2 0.005960 -0.005289 0.000468 0.000794 -0.000369 0.003661 34O 1dxz 0.000399 0.001688 0.000428 0.000514 0.001489 0.000204 34O 1dyz -0.005088 0.005812 0.001340 0.001588 -0.007002 -0.006274 34O 1dx2y2 -0.013863 0.012177 -0.000520 0.000135 -0.009177 -0.004902 34O 1dxy 0.005462 -0.007590 0.000180 -0.000258 0.000819 -0.000548 34O 2dz2 -0.123362 0.128972 0.001989 0.010519 -0.028161 -0.028449 34O 2dxz -0.014188 0.007926 -0.000077 0.001413 -0.013808 -0.005499 34O 2dyz 0.020801 -0.020969 -0.003157 -0.004568 0.022020 0.017854 34O 2dx2y2 0.210956 -0.215934 -0.003768 -0.021293 0.072353 0.049618 34O 2dxy -0.090872 0.103952 0.001248 0.008018 -0.015477 -0.007422 34O 1f0 0.006701 -0.006800 -0.000566 -0.000229 0.000452 0.000093 34O 1f+1 -0.054374 0.055825 0.002717 0.003165 -0.007574 -0.005143 34O 1f-1 0.010757 -0.011538 -0.000618 -0.000626 0.001204 0.000012 34O 1f+2 -0.003911 0.002929 0.000882 -0.000878 -0.000757 -0.000020 34O 1f-2 0.009420 -0.009790 0.001272 -0.002957 0.004545 0.003031 34O 1f+3 -0.064200 0.065512 0.002265 0.004698 -0.010208 -0.007701 34O 1f-3 0.042813 -0.045182 -0.001456 -0.003368 0.005862 0.004353 35O 1s 0.011889 0.010507 0.163402 0.260456 0.399459 -0.542904 35O 2s 0.001788 0.001802 -0.200501 -0.319806 -0.493965 0.671414 35O 3s -0.244279 -0.227110 0.195789 0.318706 0.526913 -0.716746 35O 4s 0.785208 0.706480 -0.242369 -0.430651 -0.785330 1.068101 35O 5s 0.079560 0.711722 0.150265 0.097399 0.240813 -0.333326 35O 1pz -0.011128 -0.007311 0.000074 0.002178 0.000053 -0.000703 35O 1px -0.058150 -0.059843 0.012747 0.016121 0.019887 -0.027343 35O 1py -0.029955 -0.028465 0.005226 0.008486 0.008742 -0.011253 35O 2pz 0.081219 0.078932 -0.000208 -0.015702 -0.002532 0.003738 35O 2px 0.478694 0.503422 -0.058887 -0.114015 -0.169593 0.229131 35O 2py 0.238619 0.247257 -0.024119 -0.057867 -0.069071 0.095109 35O 3pz 0.113736 0.053715 -0.012586 0.135944 0.008648 -0.002975 35O 3px 0.099202 0.245060 0.092768 0.054273 -0.062398 0.106611 35O 3py 0.108605 0.124016 0.036003 0.116868 -0.021220 0.029915 35O 1dz2 0.010633 0.009386 -0.000916 -0.001016 -0.003300 0.009141 35O 1dxz -0.004656 -0.007108 0.000687 0.000816 0.001193 -0.001410 35O 1dyz 0.002843 0.002017 -0.001457 -0.001070 -0.006209 0.005344 35O 1dx2y2 -0.007249 -0.005035 -0.000549 -0.000519 0.003267 -0.003681 35O 1dxy -0.009168 -0.008959 -0.000108 -0.000204 0.003498 -0.001866 35O 2dz2 -0.137870 -0.135245 0.006453 0.013076 0.032314 -0.052986 35O 2dxz 0.053606 0.062884 -0.001556 -0.004000 -0.004033 0.007454 35O 2dyz 0.007421 0.013112 0.003688 0.001871 0.016126 -0.014885 35O 2dx2y2 0.139814 0.135167 -0.003839 -0.010975 -0.033121 0.046429 35O 2dxy 0.170968 0.174278 -0.004501 -0.012566 -0.035463 0.040134 35O 1f0 -0.015652 -0.016246 0.000270 0.001334 0.001607 -0.001560 35O 1f+1 -0.053307 -0.052031 0.002090 0.004031 0.006882 -0.008976 35O 1f-1 -0.027295 -0.027489 0.000930 0.002471 0.002947 -0.003531 35O 1f+2 0.017285 0.017940 0.000393 -0.003006 -0.002727 0.004685 35O 1f-2 0.010850 0.011493 -0.000876 0.000336 0.001021 -0.000790 35O 1f+3 -0.018799 -0.017852 0.001596 0.000742 0.001356 -0.002570 35O 1f-3 -0.070930 -0.069729 0.003691 0.004096 0.006470 -0.009126 738 739 740 741 742 743 43.92866 44.05852 44.08330 44.18806 44.18987 44.23642 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000421 0.000635 0.000013 -0.000014 -0.000014 -0.000015 0Cu 2s -0.001515 0.001128 0.000039 -0.000035 -0.000038 -0.000039 0Cu 3s -0.008414 0.010690 0.000246 -0.000247 -0.000265 -0.000273 0Cu 4s 0.016809 -0.026626 -0.000609 0.000701 0.000572 0.000670 0Cu 5s -0.112293 0.414179 -0.002162 -0.006288 0.001893 -0.011550 0Cu 6s -0.015359 -0.013671 -0.011638 0.040821 -0.023304 0.008345 0Cu 1pz 0.000026 -0.000127 0.000517 -0.000048 -0.000663 -0.000268 0Cu 1px -0.000184 0.000366 0.000142 -0.000262 -0.000053 -0.000112 0Cu 1py -0.000145 0.000066 -0.000014 0.000752 -0.000189 -0.000010 0Cu 2pz -0.000066 0.000567 -0.002340 -0.000102 0.001865 0.001258 0Cu 2px 0.000663 -0.001590 -0.000642 0.000875 -0.000069 0.000528 0Cu 2py 0.000637 -0.000277 0.000066 -0.002272 0.000490 0.000052 0Cu 3pz -0.001281 -0.001535 0.006188 0.002177 0.001519 -0.003536 0Cu 3px 0.002678 0.003998 0.001703 -0.000487 0.001867 -0.001522 0Cu 3py -0.000973 0.000724 -0.000150 -0.000354 0.000763 -0.000222 0Cu 1dz2 -0.001382 -0.000438 0.002866 -0.000142 0.000145 -0.000705 0Cu 1dxz -0.002054 -0.000673 -0.001039 -0.000062 0.000247 0.000536 0Cu 1dyz -0.000300 -0.000096 0.005926 0.000275 0.000393 -0.001292 0Cu 1dx2y2 0.003012 0.000945 0.000537 0.000315 -0.000104 0.000040 0Cu 1dxy 0.000972 0.000330 0.002288 -0.000237 0.000396 -0.000481 0Cu 2dz2 0.006465 0.002578 -0.013884 0.000617 -0.000059 0.005589 0Cu 2dxz 0.009368 0.003740 0.004288 -0.000046 -0.001853 -0.002335 0Cu 2dyz 0.001432 0.000581 -0.030222 -0.001452 -0.001974 0.012393 0Cu 2dx2y2 -0.013779 -0.005352 -0.003106 -0.001615 0.000077 0.000912 0Cu 2dxy -0.004742 -0.002073 -0.011733 0.001895 -0.002072 0.004797 0Cu 3dz2 -0.008257 0.010562 0.031358 -0.003025 -0.005097 0.007016 0Cu 3dxz -0.012490 0.014279 -0.010684 0.002126 0.011528 0.002557 0Cu 3dyz -0.001099 0.002971 0.066605 0.006091 0.003459 0.022482 0Cu 3dx2y2 0.018660 -0.021285 0.006970 0.007337 0.001349 0.004540 0Cu 3dxy 0.005131 -0.008492 0.025785 -0.012216 0.007495 0.009094 0Cu 4pz 0.012955 0.012607 -0.044141 0.053098 0.251071 0.015260 0Cu 4px -0.026236 -0.041352 -0.011799 0.072176 0.060555 0.008407 0Cu 4py 0.007952 -0.010541 0.000823 -0.261031 0.078806 0.001857 0Cu 4dz2 0.175854 0.118326 -0.168711 -0.023839 -0.053237 0.064788 0Cu 4dxz 0.252866 0.170500 0.033752 0.008535 0.051768 -0.023244 0Cu 4dyz 0.038192 0.024675 -0.463292 -0.001517 -0.072219 0.163666 0Cu 4dx2y2 -0.363898 -0.244406 -0.064271 0.028805 0.004275 0.024998 0Cu 4dxy -0.108239 -0.068188 -0.181822 -0.047898 0.000208 0.065057 0Cu 1f0 -0.001081 -0.000521 0.000391 -0.000638 0.000250 -0.000389 0Cu 1f+1 0.000805 0.000351 -0.000265 0.000163 0.000865 0.000398 0Cu 1f-1 0.000106 0.000006 0.000222 -0.000759 0.001254 -0.000417 0Cu 1f+2 0.001383 0.000610 0.000358 -0.000430 -0.001384 -0.000335 0Cu 1f-2 0.000487 0.000173 -0.000823 -0.001279 -0.000051 0.001021 0Cu 1f+3 0.001614 0.000737 -0.000005 0.001063 0.000484 -0.000109 0Cu 1f-3 0.000920 0.000382 0.000485 -0.000862 0.000374 -0.000608 1Cu 1s 0.000429 0.000628 -0.000036 0.000016 0.000018 -0.000016 1Cu 2s 0.001528 0.001102 -0.000101 0.000042 0.000045 -0.000048 1Cu 3s 0.008554 0.010556 -0.000674 0.000289 0.000319 -0.000304 1Cu 4s -0.017159 -0.026354 0.001660 -0.000804 -0.000698 0.000789 1Cu 5s 0.119105 0.412305 -0.005607 0.007268 -0.000179 -0.011774 1Cu 6s 0.015869 -0.014345 0.013728 -0.040836 0.023463 0.009620 1Cu 1pz 0.000027 0.000138 0.000508 -0.000047 -0.000673 0.000271 1Cu 1px -0.000189 -0.000363 0.000134 -0.000259 -0.000054 0.000101 1Cu 1py -0.000144 -0.000068 -0.000003 0.000747 -0.000202 0.000009 1Cu 2pz -0.000068 -0.000613 -0.002296 -0.000106 0.001902 -0.001285 1Cu 2px 0.000684 0.001583 -0.000598 0.000859 -0.000068 -0.000477 1Cu 2py 0.000623 0.000290 0.000011 -0.002241 0.000547 -0.000053 1Cu 3pz -0.001313 0.001671 0.006070 0.002166 0.001505 0.003682 1Cu 3px 0.002619 -0.004077 0.001536 -0.000448 0.001879 0.001371 1Cu 3py -0.000905 -0.000771 0.000010 -0.000500 0.000609 0.000256 1Cu 1dz2 0.001361 -0.000479 -0.002860 0.000139 -0.000143 -0.000775 1Cu 1dxz 0.002048 -0.000706 0.001024 0.000058 -0.000252 0.000541 1Cu 1dyz 0.000295 -0.000147 -0.005907 -0.000278 -0.000382 -0.001421 1Cu 1dx2y2 -0.002979 0.000988 -0.000571 -0.000312 0.000103 0.000031 1Cu 1dxy -0.000968 0.000334 -0.002270 0.000248 -0.000372 -0.000515 1Cu 2dz2 -0.006374 0.002806 0.013803 -0.000601 0.000027 0.005936 1Cu 2dxz -0.009316 0.003889 -0.004220 0.000057 0.001864 -0.002333 1Cu 2dyz -0.001419 0.000888 0.029968 0.001481 0.001862 0.013034 1Cu 2dx2y2 0.013623 -0.005553 0.003225 0.001612 -0.000080 0.000963 1Cu 2dxy 0.004702 -0.002066 0.011603 -0.001932 0.001936 0.004995 1Cu 3dz2 0.008409 0.010127 -0.031789 0.002958 0.005087 0.006472 1Cu 3dxz 0.012732 0.014108 0.010238 -0.001956 -0.011553 0.002566 1Cu 3dyz 0.001175 0.002357 -0.067035 -0.005949 -0.003738 0.021085 1Cu 3dx2y2 -0.018963 -0.020971 -0.006844 -0.007291 -0.001557 0.004559 1Cu 3dxy -0.005205 -0.008575 -0.025619 0.012295 -0.007468 0.008678 1Cu 4pz 0.012470 -0.014146 -0.043774 0.053856 0.251787 -0.013467 1Cu 4px -0.025641 0.041450 -0.011192 0.072595 0.060728 -0.007915 1Cu 4py 0.008469 0.010666 0.000130 -0.260430 0.081056 -0.000682 1Cu 4dz2 -0.173264 0.123128 0.165839 0.023531 0.054241 0.067847 1Cu 4dxz -0.249993 0.175293 -0.034738 -0.007360 -0.052388 -0.024896 1Cu 4dyz -0.038173 0.031086 0.456938 0.000881 0.071126 0.172351 1Cu 4dx2y2 0.358987 -0.249980 0.067372 -0.029814 -0.005988 0.027150 1Cu 4dxy 0.107176 -0.068188 0.180172 0.047771 -0.001696 0.068345 1Cu 1f0 -0.001072 0.000543 0.000378 -0.000638 0.000259 0.000400 1Cu 1f+1 0.000794 -0.000366 -0.000260 0.000160 0.000864 -0.000396 1Cu 1f-1 0.000108 -0.000008 0.000205 -0.000739 0.001244 0.000433 1Cu 1f+2 0.001369 -0.000630 0.000348 -0.000442 -0.001371 0.000324 1Cu 1f-2 0.000482 -0.000192 -0.000796 -0.001273 -0.000037 -0.001035 1Cu 1f+3 0.001598 -0.000763 0.000001 0.001064 0.000474 0.000099 1Cu 1f-3 0.000913 -0.000397 0.000477 -0.000862 0.000362 0.000618 2C 1s 0.000069 -0.006614 -0.000394 -0.002310 0.009008 -0.007439 2C 2s -0.000137 0.013116 0.000777 0.004646 -0.018002 0.014891 2C 3s -0.001127 -0.022553 0.000133 -0.011301 0.040748 -0.039508 2C 4s 0.006602 -0.196863 -0.016712 -0.054918 0.187633 -0.082409 2C 5s -0.090633 0.845139 0.045336 0.252810 -0.884919 0.847214 2C 1pz 0.001685 -0.015578 -0.000659 -0.004889 0.018801 -0.015546 2C 1px -0.003112 -0.004338 0.000341 -0.001240 0.005711 -0.004663 2C 1py -0.000383 -0.006523 -0.000204 -0.002791 0.007080 -0.005606 2C 2pz -0.002353 -0.087926 -0.019334 -0.056065 0.116310 -0.063902 2C 2px -0.011865 -0.000750 0.031916 -0.013620 0.003136 0.003998 2C 2py -0.004826 -0.093284 -0.000184 -0.009927 0.130730 -0.074972 2C 3pz -0.013754 0.195868 -0.007899 0.087389 -0.193027 0.184761 2C 3px -0.012355 0.045755 0.047845 0.040616 -0.054267 0.045931 2C 3py -0.012707 0.096194 0.012418 -0.035145 -0.096830 0.081604 2C 1dz2 0.000577 -0.003890 0.001175 -0.004094 0.003306 -0.002995 2C 1dxz -0.001104 -0.000119 -0.001699 -0.000360 -0.000453 0.000838 2C 1dyz 0.000189 -0.006948 -0.000919 -0.001580 0.008493 -0.005491 2C 1dx2y2 0.000517 -0.001348 -0.000861 -0.004356 0.002099 -0.003936 2C 1dxy -0.001578 -0.003111 -0.000426 -0.002655 0.004014 -0.003880 2C 2dz2 -0.000693 -0.035735 -0.014381 -0.010902 0.050166 -0.032644 2C 2dxz -0.001937 -0.039292 0.015592 -0.010011 0.052201 -0.036771 2C 2dyz -0.002444 -0.013820 -0.000073 -0.014119 0.025507 -0.016327 2C 2dx2y2 -0.001878 0.047028 0.008383 0.019170 -0.064959 0.049676 2C 2dxy 0.002051 0.014827 0.006367 0.002801 -0.020666 0.014438 2C 1f0 -0.002451 -0.005529 0.001005 -0.003111 0.006331 -0.004222 2C 1f+1 0.002255 -0.009245 -0.001643 -0.005407 0.010912 -0.007422 2C 1f-1 -0.000326 -0.001690 -0.000283 0.000568 0.001144 -0.002023 2C 1f+2 0.001117 0.003986 -0.000153 0.001539 -0.005373 0.003420 2C 1f-2 0.003121 -0.000713 -0.001278 0.000851 0.000006 -0.000615 2C 1f+3 0.001085 0.000280 -0.000312 -0.000054 -0.000460 0.000189 2C 1f-3 0.000115 -0.004588 -0.000206 -0.002031 0.006052 -0.003590 3C 1s -0.000029 -0.006600 -0.000357 0.008970 0.002323 0.007539 3C 2s 0.000063 0.013087 0.000714 -0.017923 -0.004674 -0.015091 3C 3s 0.001526 -0.022381 -0.001358 0.039931 0.012352 0.039599 3C 4s -0.011000 -0.196565 -0.008165 0.190118 0.049829 0.087355 3C 5s 0.099395 0.853272 0.040039 -0.872353 -0.256068 -0.862223 3C 1pz 0.000546 -0.005709 -0.000208 0.006180 0.002618 0.004989 3C 1px -0.003475 -0.003766 -0.000799 0.004027 0.001412 0.003548 3C 1py 0.000002 0.016002 0.000376 -0.019312 -0.005204 -0.016253 3C 2pz 0.005998 -0.082601 0.009652 0.117111 0.004733 0.069451 3C 2px -0.009549 -0.056098 -0.033652 0.076277 0.014293 0.047649 3C 2py -0.005751 0.079747 0.001193 -0.107630 -0.052308 -0.059339 3C 3pz 0.013577 0.086224 0.012119 -0.085946 0.036082 -0.075578 3C 3px -0.001585 0.060802 -0.044548 -0.049502 -0.003835 -0.053806 3C 3py -0.017972 -0.199144 -0.019440 0.194328 0.094873 0.190849 3C 1dz2 0.000808 0.003402 0.000635 -0.003782 -0.005187 -0.004823 3C 1dxz -0.001204 0.000182 0.000150 -0.000437 -0.002908 -0.001932 3C 1dyz -0.000594 0.007054 0.001035 -0.009027 -0.002024 -0.006582 3C 1dx2y2 -0.001028 0.001975 0.000593 -0.000965 -0.001458 -0.000156 3C 1dxy 0.000799 0.002892 -0.001929 -0.002689 -0.001299 -0.001701 3C 2dz2 -0.001650 -0.017516 0.000600 0.023731 0.009610 0.021284 3C 2dxz 0.003160 -0.030623 -0.004028 0.043896 0.011023 0.032034 3C 2dyz -0.001344 0.001971 -0.005636 -0.007756 -0.009253 -0.004402 3C 2dx2y2 0.000501 0.059633 -0.005605 -0.082650 -0.018408 -0.059446 3C 2dxy 0.001476 0.023705 0.020731 -0.035951 -0.009934 -0.025014 3C 1f0 -0.000086 -0.001830 0.000090 0.003066 0.001712 0.000986 3C 1f+1 -0.000469 -0.003218 -0.000410 0.004227 0.001164 0.002471 3C 1f-1 0.000856 -0.001910 0.000344 0.001561 0.001417 0.001399 3C 1f+2 0.002914 0.001257 0.001061 -0.000929 0.001148 -0.001436 3C 1f-2 -0.001313 0.003954 -0.000203 -0.004794 -0.001705 -0.003526 3C 1f+3 0.002374 -0.005934 0.001025 0.006940 0.002376 0.004844 3C 1f-3 0.002658 0.009215 0.001829 -0.011111 -0.005266 -0.007636 4C 1s 0.000488 -0.024628 -0.001630 -0.010080 0.031758 -0.022303 4C 2s -0.000987 0.052918 0.003482 0.021794 -0.068688 0.048508 4C 3s 0.006536 -0.038032 -0.011501 -0.022672 0.060032 -0.062071 4C 4s -0.018475 -0.357797 0.030574 -0.105728 0.415877 -0.263220 4C 5s 0.014111 -0.529771 0.014375 0.032771 -0.062118 0.359907 4C 1pz 0.008770 -0.004310 -0.010518 -0.003751 0.013064 -0.011963 4C 1px -0.025100 -0.000371 0.029497 0.001094 0.004130 -0.001964 4C 1py -0.005399 -0.004507 0.005374 -0.006798 0.009780 -0.008996 4C 2pz 0.151768 -0.340956 -0.193153 -0.120056 0.378975 -0.249124 4C 2px -0.496244 -0.065065 0.568789 -0.022476 0.122018 -0.070413 4C 2py -0.099766 -0.221126 0.106207 -0.064005 0.270318 -0.170885 4C 3pz -0.055865 0.464648 0.078265 0.180253 -0.861296 0.933375 4C 3px -0.021725 0.091824 -0.099255 -0.008486 -0.139391 0.169489 4C 3py -0.039526 0.321972 0.004196 0.275317 -0.545609 0.652795 4C 1dz2 0.015107 0.007228 -0.016705 0.010729 -0.007140 0.006868 4C 1dxz -0.025296 0.021656 0.028913 0.012917 -0.024353 0.020080 4C 1dyz 0.000172 -0.014324 -0.000846 -0.010750 0.018466 -0.015101 4C 1dx2y2 -0.001089 -0.035223 0.000066 -0.008102 0.048393 -0.034732 4C 1dxy -0.019015 -0.021518 0.019957 -0.007523 0.029662 -0.021619 4C 2dz2 0.108510 0.119610 -0.121289 0.010699 -0.181689 0.097354 4C 2dxz -0.180909 0.134073 0.224747 0.036956 -0.161973 0.083184 4C 2dyz 0.004907 0.058839 0.000257 0.051613 -0.086788 0.069541 4C 2dx2y2 -0.014802 -0.194031 0.005739 -0.102091 0.230428 -0.120538 4C 2dxy -0.141372 -0.067048 0.167640 -0.025911 0.089564 -0.035356 4C 1f0 0.002322 0.005709 -0.000632 -0.001209 -0.007099 -0.000170 4C 1f+1 -0.004713 0.015031 0.004239 0.006809 -0.016498 0.003752 4C 1f-1 0.011814 -0.005867 -0.013316 -0.004136 0.007541 -0.007642 4C 1f+2 0.014425 -0.010350 -0.016919 -0.007900 0.008937 -0.000333 4C 1f-2 -0.018947 -0.002769 0.018640 -0.006048 0.004008 -0.003172 4C 1f+3 0.011673 -0.003117 -0.014881 0.003244 0.004949 -0.001187 4C 1f-3 0.020324 0.014368 -0.021713 0.002310 -0.019703 0.005672 5C 1s -0.000551 -0.024480 -0.001316 0.031756 0.009752 0.022730 5C 2s 0.001140 0.052598 0.002823 -0.068676 -0.021107 -0.049427 5C 3s -0.004625 -0.038590 -0.008244 0.063648 0.017290 0.065442 5C 4s 0.007003 -0.350263 0.015684 0.393151 0.126840 0.255233 5C 5s -0.031930 -0.524023 0.012910 -0.070908 -0.019861 -0.356662 5C 1pz 0.007199 -0.004069 0.008851 0.008622 0.006847 0.008327 5C 1px -0.025569 -0.001977 -0.030588 0.005245 0.000667 0.004539 5C 1py -0.005322 0.004098 -0.005229 -0.013596 -0.003151 -0.012055 5C 2pz 0.160411 -0.196639 0.176952 0.236769 0.071668 0.157631 5C 2px -0.488866 -0.125141 -0.565981 0.127050 -0.002191 0.075026 5C 2py -0.095271 0.335787 -0.103461 -0.390087 -0.128618 -0.261568 5C 3pz 0.035447 0.292392 -0.002099 -0.474432 -0.255798 -0.586270 5C 3px 0.011050 0.186213 0.123623 -0.338050 -0.115363 -0.374493 5C 3py -0.053926 -0.470400 -0.013925 0.833781 0.163067 0.935108 5C 1dz2 0.008579 0.024569 0.010094 -0.034892 -0.001062 -0.024543 5C 1dxz -0.012366 0.020652 -0.013416 -0.028863 -0.005401 -0.021177 5C 1dyz -0.011337 0.023280 -0.011762 -0.029918 -0.015095 -0.024433 5C 1dx2y2 -0.016213 -0.028064 -0.018825 0.033627 0.015906 0.026801 5C 1dxy 0.024392 -0.006332 0.027063 0.007564 0.004987 0.006140 5C 2dz2 0.067049 0.080829 0.082372 -0.078683 -0.062520 -0.036383 5C 2dxz -0.093188 0.134610 -0.106192 -0.163007 -0.079168 -0.092704 5C 2dyz -0.085762 -0.007063 -0.105646 0.017998 0.021058 0.033827 5C 2dx2y2 -0.111373 -0.207004 -0.140535 0.271974 0.046141 0.142804 5C 2dxy 0.175002 -0.095910 0.206123 0.136246 0.051996 0.084841 5C 1f0 -0.014164 0.011565 -0.015762 -0.016137 -0.004445 -0.008444 5C 1f+1 0.014961 0.011728 0.016799 -0.014408 -0.000541 -0.003611 5C 1f-1 -0.010002 -0.000571 -0.010511 -0.001594 0.006027 0.000021 5C 1f+2 0.000583 0.003929 0.003042 -0.004238 -0.006210 -0.004882 5C 1f-2 0.025419 -0.007801 0.027025 0.007796 0.006787 0.000238 5C 1f+3 0.006378 0.008883 0.008425 -0.009453 -0.001820 0.001143 5C 1f-3 -0.007200 -0.013613 -0.006618 0.014367 0.006896 0.003096 6C 1s 0.000150 -0.024403 0.001145 -0.031733 -0.010046 0.022718 6C 2s -0.000276 0.052434 -0.002443 0.068625 0.021744 -0.049402 6C 3s 0.004187 -0.038252 0.007796 -0.063627 -0.018187 0.065391 6C 4s -0.013871 -0.350469 -0.019377 -0.392729 -0.129619 0.255325 6C 5s 0.019835 -0.524273 -0.001416 0.068165 0.021619 -0.356376 6C 1pz 0.007273 0.004012 0.008982 0.008508 0.006963 -0.008108 6C 1px -0.025814 0.002096 -0.030571 0.005611 0.000683 -0.005163 6C 1py -0.005441 -0.004014 -0.005485 -0.013493 -0.003297 0.011936 6C 2pz 0.165205 0.195324 0.177665 0.234391 0.072891 -0.154263 6C 2px -0.492639 0.128275 -0.568031 0.134081 0.001010 -0.085406 6C 2py -0.103486 -0.334665 -0.106617 -0.388469 -0.131594 0.259245 6C 3pz 0.029674 -0.291676 -0.006971 -0.472193 -0.263060 0.584823 6C 3px 0.010514 -0.184512 0.121372 -0.339984 -0.120930 0.377391 6C 3py -0.044047 0.469092 -0.006544 0.830409 0.174866 -0.935695 6C 1dz2 -0.008231 0.024677 -0.009892 0.035105 0.001446 -0.024913 6C 1dxz 0.012907 0.020363 0.013681 0.028444 0.005538 -0.020759 6C 1dyz 0.011862 0.023140 0.011973 0.029700 0.015364 -0.024118 6C 1dx2y2 0.015990 -0.028102 0.018729 -0.033850 -0.016289 0.027116 6C 1dxy -0.024787 -0.006253 -0.027192 -0.007297 -0.005045 0.005668 6C 2dz2 -0.066058 0.081184 -0.082074 0.079900 0.063311 -0.037576 6C 2dxz 0.096841 0.133380 0.107264 0.161014 0.079994 -0.090046 6C 2dyz 0.086598 -0.007294 0.105593 -0.018933 -0.021650 0.035231 6C 2dx2y2 0.109590 -0.207090 0.140723 -0.273196 -0.048209 0.145064 6C 2dxy -0.178800 -0.095463 -0.207224 -0.134662 -0.052811 0.081811 6C 1f0 -0.014483 -0.011468 -0.015839 -0.015988 -0.004502 0.008219 6C 1f+1 0.015033 -0.011823 0.016995 -0.014574 -0.000631 0.003873 6C 1f-1 -0.010006 0.000627 -0.010422 -0.001455 0.006060 -0.000171 6C 1f+2 0.000391 -0.003933 0.002874 -0.004266 -0.006307 0.004836 6C 1f-2 0.025861 0.007595 0.027103 0.007441 0.006709 0.000298 6C 1f+3 0.006296 -0.009007 0.008577 -0.009651 -0.001896 -0.000931 6C 1f-3 -0.006935 0.013612 -0.006560 0.014405 0.006942 -0.003187 7C 1s -0.000968 -0.024521 0.002388 0.010012 -0.031601 -0.022611 7C 2s 0.002018 0.052688 -0.005124 -0.021647 0.068342 0.049175 7C 3s -0.007560 -0.037607 0.012966 0.022347 -0.059523 -0.062422 7C 4s 0.012339 -0.357548 -0.019196 0.105778 -0.414196 -0.268591 7C 5s -0.025937 -0.528912 -0.013492 -0.033411 0.055297 0.360789 7C 1pz 0.008878 0.004012 -0.010849 -0.003746 0.012860 0.011892 7C 1px -0.025113 0.001144 0.029399 0.001168 0.004433 0.002612 7C 1py -0.005390 0.004598 0.005154 -0.006749 0.009712 0.009179 7C 2pz 0.159997 0.335101 -0.203229 -0.119129 0.375328 0.249369 7C 2px -0.495926 0.080427 0.565399 -0.023163 0.128052 0.082862 7C 2py -0.096402 0.223583 0.100969 -0.063678 0.270648 0.175901 7C 3pz -0.066065 -0.460929 0.100862 0.176474 -0.852679 -0.941246 7C 3px -0.022841 -0.089962 -0.095266 -0.010079 -0.136895 -0.171457 7C 3py -0.045079 -0.318668 0.019805 0.271907 -0.538484 -0.658047 7C 1dz2 -0.015059 0.007719 0.016507 -0.010734 0.007347 0.007304 7C 1dxz 0.025771 0.020713 -0.029534 -0.012818 0.023732 0.019738 7C 1dyz -0.000367 -0.014189 0.001287 0.010669 -0.018234 -0.015215 7C 1dx2y2 0.000386 -0.035018 0.001106 0.007976 -0.047998 -0.035119 7C 1dxy 0.018626 -0.022316 -0.019193 0.007588 -0.030133 -0.022595 7C 2dz2 -0.106748 0.121753 0.118111 -0.010212 0.181569 0.101133 7C 2dxz 0.184029 0.129219 -0.228005 -0.037078 0.160773 0.081394 7C 2dyz -0.003304 0.059048 -0.002833 -0.051391 0.086651 0.070745 7C 2dx2y2 0.010607 -0.193553 -0.000124 0.101770 -0.229540 -0.122998 7C 2dxy 0.140486 -0.071090 -0.165506 0.025681 -0.091091 -0.039689 7C 1f0 0.002218 -0.005643 -0.000596 -0.001244 -0.006985 0.000241 7C 1f+1 -0.005085 -0.014971 0.004618 0.006845 -0.016600 -0.003996 7C 1f-1 0.012033 0.005490 -0.013510 -0.004104 0.007321 0.007425 7C 1f+2 0.014726 0.009832 -0.017135 -0.007863 0.008704 0.000007 7C 1f-2 -0.018804 0.003250 0.018375 -0.006015 0.004128 0.003519 7C 1f+3 0.011632 0.002706 -0.014799 0.003310 0.004811 0.000898 7C 1f-3 0.020189 -0.014931 -0.021507 0.002327 -0.019923 -0.006347 8C 1s -0.000077 -0.006579 0.000280 -0.008957 -0.002417 0.007543 8C 2s 0.000147 0.013045 -0.000559 0.017897 0.004862 -0.015098 8C 3s -0.001599 -0.022239 0.000706 -0.039797 -0.012858 0.039680 8C 4s 0.006207 -0.196457 0.009136 -0.190398 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0.011677 -0.010889 -0.005417 0.014648 0.010838 33O 1f-2 0.000385 -0.003199 0.001547 0.002982 -0.005254 -0.003516 33O 1f+3 0.003635 0.006904 -0.003747 -0.002622 0.008073 0.006165 33O 1f-3 -0.003362 -0.000124 0.003010 0.001350 0.000731 0.000574 34O 1s 0.433283 -0.471125 0.518714 -0.662653 -0.180131 0.493782 34O 2s -0.536604 0.585344 -0.644930 0.825897 0.224506 -0.616108 34O 3s 0.579212 -0.641505 0.717789 -0.924411 -0.250596 0.690014 34O 4s -0.872805 0.934568 -1.108230 1.386242 0.370928 -1.021305 34O 5s 0.302502 -0.429303 0.493595 -0.944836 -0.255814 0.994194 34O 1pz -0.003556 0.002043 -0.004567 0.003941 0.001920 -0.001963 34O 1px 0.022499 -0.030981 0.023905 -0.038816 -0.010900 0.023759 34O 1py -0.001493 0.005954 -0.000218 0.004333 0.001661 -0.004486 34O 2pz 0.024326 -0.007477 0.030791 -0.018030 -0.005984 0.009359 34O 2px -0.199501 0.203301 -0.220119 0.244406 0.064900 -0.134851 34O 2py 0.020455 -0.046214 0.014820 -0.040070 -0.012064 0.026580 34O 3pz -0.025484 0.098849 0.000957 0.182508 0.081714 -0.130884 34O 3px -0.078207 0.080486 -0.156758 0.012182 -0.009654 0.039246 34O 3py 0.049911 -0.152960 0.045480 -0.273977 -0.071261 0.172069 34O 1dz2 -0.002724 0.005870 -0.002771 0.006146 0.002542 -0.006329 34O 1dxz 0.000209 -0.000356 0.000333 -0.000149 -0.002599 0.000844 34O 1dyz 0.004065 -0.000360 0.004053 -0.002876 -0.000301 -0.000004 34O 1dx2y2 0.006834 -0.009057 0.008320 -0.010975 -0.003240 0.009942 34O 1dxy -0.002779 0.005270 -0.002617 0.007206 0.000716 -0.006452 34O 2dz2 0.031292 -0.042690 0.034844 -0.048775 -0.014434 0.035506 34O 2dxz 0.006149 0.000932 0.005015 0.000147 0.013797 -0.004607 34O 2dyz -0.012271 0.000363 -0.010760 0.007818 -0.001292 0.000223 34O 2dx2y2 -0.058920 0.064762 -0.067293 0.075245 0.023453 -0.052988 34O 2dxy 0.019463 -0.036980 0.022435 -0.050605 -0.007201 0.036662 34O 1f0 0.000109 0.000611 -0.001879 0.001892 -0.000975 -0.001532 34O 1f+1 0.005932 -0.011023 0.006989 -0.014115 -0.004687 0.010117 34O 1f-1 -0.000252 0.002265 -0.001419 0.003526 0.001777 -0.002495 34O 1f+2 0.000820 -0.002710 -0.000949 -0.002808 0.000336 0.002090 34O 1f-2 -0.003720 -0.002835 -0.004652 -0.004099 -0.001988 0.002690 34O 1f+3 0.008429 -0.010368 0.010335 -0.012578 -0.004032 0.009422 34O 1f-3 -0.004310 0.007392 -0.005406 0.011119 0.001776 -0.006799 35O 1s 0.419333 -0.491299 -0.441143 0.199997 -0.699571 -0.510986 35O 2s -0.519358 0.610429 0.548525 -0.249274 0.871991 0.637606 35O 3s 0.562335 -0.669591 -0.613373 0.279213 -0.978380 -0.715813 35O 4s -0.853273 0.977175 0.954646 -0.418423 1.472116 1.062368 35O 5s 0.248351 -0.446522 -0.322258 0.274106 -0.945169 -0.966180 35O 1pz -0.001082 -0.002941 0.002965 0.000435 -0.000396 -0.001836 35O 1px 0.021240 -0.029978 -0.019194 0.011404 -0.038081 -0.023500 35O 1py 0.007104 -0.012965 -0.005724 0.003959 -0.015232 -0.009963 35O 2pz 0.000399 0.027087 -0.009694 -0.005171 0.016818 0.013939 35O 2px -0.190147 0.195484 0.191545 -0.069641 0.246773 0.139665 35O 2py -0.072523 0.090993 0.069781 -0.029366 0.106112 0.061457 35O 3pz -0.039717 0.156139 -0.007912 -0.084534 0.296606 0.182051 35O 3px -0.065170 0.037694 0.166313 0.021022 0.003006 -0.060632 35O 3py -0.057796 0.121808 0.054205 -0.069885 0.177952 0.093286 35O 1dz2 -0.005371 0.005901 0.005719 -0.002154 0.008718 0.006504 35O 1dxz 0.003135 -0.003552 -0.002917 0.000619 -0.006040 -0.004716 35O 1dyz -0.002746 -0.001064 0.002037 -0.000685 0.000048 -0.002225 35O 1dx2y2 0.002911 -0.005377 -0.003118 0.000236 -0.007037 -0.005892 35O 1dxy 0.003969 -0.008242 -0.004764 0.004746 -0.009727 -0.009962 35O 2dz2 0.039470 -0.041335 -0.040727 0.016387 -0.054433 -0.035779 35O 2dxz -0.012292 0.023419 0.012202 -0.004137 0.037523 0.026822 35O 2dyz 0.006066 0.010639 -0.002366 -0.001320 0.010692 0.013370 35O 2dx2y2 -0.037709 0.042088 0.039028 -0.004572 0.054319 0.034358 35O 2dxy -0.042009 0.060688 0.045882 -0.030169 0.073638 0.056195 35O 1f0 0.001332 -0.002561 -0.001372 -0.000143 -0.004697 -0.002544 35O 1f+1 0.007640 -0.008266 -0.007830 0.002507 -0.010279 -0.007417 35O 1f-1 0.002577 -0.002934 -0.005297 0.001805 -0.004925 -0.003514 35O 1f+2 -0.003321 -0.000244 0.004762 0.000198 0.000457 0.000015 35O 1f-2 0.000996 0.004901 -0.002029 -0.002353 0.007411 0.004624 35O 1f+3 0.001702 -0.003701 -0.002425 -0.000318 -0.005535 -0.003939 35O 1f-3 0.007358 -0.014418 -0.007329 0.006423 -0.018860 -0.013403 0 1 2 3 4 5 -322.84573 -322.84547 -38.73428 -38.71752 -33.91200 -33.91198 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.007434 -0.997778 0.000209 0.318913 -0.000000 0.000000 0Cu 2s -0.000045 -0.006739 -0.000756 -1.038117 -0.000001 0.000000 0Cu 3s 0.000056 0.002632 -0.000261 -0.041706 -0.000003 0.000001 0Cu 4s -0.000093 -0.002136 0.000524 0.017678 0.000011 -0.000001 0Cu 5s 0.000024 0.002741 -0.000086 -0.018456 -0.000508 -0.000044 0Cu 6s 0.000081 -0.000078 -0.000558 0.000468 0.000036 -0.000005 0Cu 1pz -0.000001 -0.000001 0.000006 -0.000099 -0.000016 0.000173 0Cu 1px 0.000003 0.000004 -0.000018 0.000266 -0.000011 0.000060 0Cu 1py 0.000001 0.000001 -0.000003 0.000020 0.000177 0.000015 0Cu 2pz 0.000005 0.000004 -0.000030 -0.000028 -0.000004 0.000049 0Cu 2px -0.000015 -0.000015 0.000096 0.000103 -0.000005 0.000017 0Cu 2py -0.000003 -0.000006 0.000018 0.000042 0.000050 0.000004 0Cu 3pz -0.000015 -0.000012 0.000098 0.000081 0.000012 -0.000162 0Cu 3px 0.000048 0.000046 -0.000309 -0.000305 0.000018 -0.000053 0Cu 3py 0.000009 0.000020 -0.000057 -0.000131 -0.000165 -0.000013 0Cu 1dz2 -0.000004 0.000003 0.000022 -0.000006 -0.000002 0.000013 0Cu 1dxz -0.000005 0.000004 0.000028 -0.000004 -0.000001 -0.000023 0Cu 1dyz -0.000001 0.000001 0.000006 -0.000003 0.000009 -0.000007 0Cu 1dx2y2 0.000007 -0.000006 -0.000042 0.000005 0.000012 -0.000007 0Cu 1dxy 0.000003 -0.000004 -0.000019 0.000010 -0.000025 -0.000005 0Cu 2dz2 0.000015 -0.000017 -0.000096 0.000095 0.000007 -0.000055 0Cu 2dxz 0.000019 -0.000020 -0.000121 0.000107 0.000006 0.000099 0Cu 2dyz 0.000004 -0.000006 -0.000027 0.000031 -0.000037 0.000031 0Cu 2dx2y2 -0.000028 0.000029 0.000178 -0.000159 -0.000051 0.000029 0Cu 2dxy -0.000012 0.000018 0.000079 -0.000103 0.000105 0.000023 0Cu 3dz2 -0.000049 0.000090 0.000329 -0.000552 -0.000021 0.000162 0Cu 3dxz -0.000063 0.000110 0.000415 -0.000672 -0.000021 -0.000307 0Cu 3dyz -0.000015 0.000026 0.000098 -0.000162 0.000116 -0.000129 0Cu 3dx2y2 0.000092 -0.000163 -0.000612 0.000992 0.000158 -0.000093 0Cu 3dxy 0.000039 -0.000082 -0.000262 0.000507 -0.000325 -0.000082 0Cu 4pz 0.000072 0.000056 -0.000490 -0.000363 -0.000076 0.001058 0Cu 4px -0.000227 -0.000227 0.001532 0.001490 -0.000029 0.000358 0Cu 4py -0.000041 -0.000087 0.000274 0.000579 0.001087 0.000054 0Cu 4dz2 0.000028 0.000221 -0.000177 -0.001424 -0.000077 0.000288 0Cu 4dxz 0.000037 0.000326 -0.000236 -0.002096 -0.000125 -0.000518 0Cu 4dyz 0.000009 0.000040 -0.000058 -0.000264 0.000151 -0.000131 0Cu 4dx2y2 -0.000050 -0.000548 0.000310 0.003534 0.000288 -0.000161 0Cu 4dxy -0.000015 -0.000251 0.000089 0.001655 -0.000487 -0.000061 0Cu 1f0 -0.000001 0.000001 0.000005 -0.000005 0.000005 -0.000005 0Cu 1f+1 0.000001 -0.000001 -0.000004 0.000005 0.000001 -0.000004 0Cu 1f-1 0.000000 -0.000000 -0.000001 0.000002 0.000005 0.000006 0Cu 1f+2 0.000001 -0.000001 -0.000006 0.000008 0.000004 -0.000004 0Cu 1f-2 0.000000 -0.000001 -0.000002 0.000003 0.000003 0.000001 0Cu 1f+3 0.000001 -0.000002 -0.000007 0.000009 0.000001 0.000002 0Cu 1f-3 0.000001 -0.000001 -0.000004 0.000004 -0.000004 -0.000002 1Cu 1s 0.997777 -0.007438 -0.318852 0.000234 0.000006 0.000004 1Cu 2s 0.006740 -0.000056 1.038011 -0.000684 -0.000034 -0.000017 1Cu 3s -0.002633 -0.000016 0.042317 0.000205 -0.000045 -0.000014 1Cu 4s 0.002137 0.000061 -0.018136 -0.000505 0.000108 0.000032 1Cu 5s -0.002740 0.000016 0.019128 0.000127 -0.000649 -0.000124 1Cu 6s 0.000077 -0.000081 -0.000509 0.000511 0.000901 0.000136 1Cu 1pz -0.000001 -0.000001 -0.000097 0.000006 0.029685 -0.943942 1Cu 1px 0.000004 0.000003 0.000259 -0.000018 0.201380 -0.287143 1Cu 1py 0.000001 0.000001 0.000021 -0.000003 -0.969480 -0.088549 1Cu 2pz 0.000004 0.000005 -0.000030 -0.000030 0.000758 -0.024217 1Cu 2px -0.000015 -0.000015 0.000109 0.000095 0.005174 -0.007359 1Cu 2py -0.000006 -0.000003 0.000043 0.000018 -0.024854 -0.002269 1Cu 3pz -0.000012 -0.000015 0.000084 0.000098 -0.000207 0.006879 1Cu 3px 0.000047 0.000047 -0.000317 -0.000311 -0.001485 0.002071 1Cu 3py 0.000020 0.000009 -0.000133 -0.000058 0.007016 0.000637 1Cu 1dz2 -0.000003 0.000004 0.000144 -0.000023 -0.000000 0.000027 1Cu 1dxz -0.000003 0.000005 0.000187 -0.000029 -0.000000 -0.000040 1Cu 1dyz -0.000001 0.000001 0.000040 -0.000006 0.000018 -0.000009 1Cu 1dx2y2 0.000005 -0.000007 -0.000278 0.000042 0.000016 -0.000015 1Cu 1dxy 0.000004 -0.000003 -0.000124 0.000019 -0.000051 -0.000008 1Cu 2dz2 0.000017 -0.000015 -0.000164 0.000097 -0.000004 -0.000082 1Cu 2dxz 0.000019 -0.000019 -0.000196 0.000123 -0.000001 0.000124 1Cu 2dyz 0.000006 -0.000004 -0.000051 0.000028 -0.000056 0.000036 1Cu 2dx2y2 -0.000029 0.000029 0.000292 -0.000181 -0.000055 0.000050 1Cu 2dxy -0.000018 0.000013 0.000158 -0.000080 0.000162 0.000027 1Cu 3dz2 -0.000090 0.000051 0.000636 -0.000335 0.000007 0.000205 1Cu 3dxz -0.000109 0.000064 0.000775 -0.000424 0.000000 -0.000323 1Cu 3dyz -0.000027 0.000015 0.000192 -0.000099 0.000151 -0.000134 1Cu 3dx2y2 0.000161 -0.000095 -0.001147 0.000625 0.000141 -0.000142 1Cu 3dxy 0.000081 -0.000041 -0.000570 0.000268 -0.000427 -0.000083 1Cu 4pz 0.000056 0.000071 -0.000376 -0.000492 0.000149 -0.006515 1Cu 4px -0.000229 -0.000224 0.001543 0.001547 0.001343 -0.001912 1Cu 4py -0.000087 -0.000040 0.000586 0.000283 -0.006534 -0.000542 1Cu 4dz2 -0.000221 -0.000023 0.001500 0.000142 -0.000165 0.001030 1Cu 4dxz -0.000329 -0.000032 0.002221 0.000202 -0.000258 -0.000723 1Cu 4dyz -0.000034 -0.000005 0.000239 0.000030 -0.000124 0.001953 1Cu 4dx2y2 0.000552 0.000041 -0.003732 -0.000257 0.000902 0.000051 1Cu 4dxy 0.000255 0.000012 -0.001740 -0.000077 -0.000207 0.000750 1Cu 1f0 0.000001 -0.000001 -0.000005 0.000005 -0.000036 0.000008 1Cu 1f+1 -0.000001 0.000001 0.000004 -0.000004 -0.000004 -0.000028 1Cu 1f-1 -0.000000 0.000000 0.000002 -0.000001 -0.000047 -0.000054 1Cu 1f+2 -0.000001 0.000001 0.000007 -0.000006 -0.000017 0.000066 1Cu 1f-2 -0.000001 0.000000 0.000003 -0.000003 -0.000055 0.000003 1Cu 1f+3 -0.000001 0.000001 0.000009 -0.000007 0.000035 -0.000032 1Cu 1f-3 -0.000001 0.000001 0.000004 -0.000005 -0.000031 -0.000001 2C 1s -0.000000 0.000000 0.000001 -0.000001 0.000000 0.000003 2C 2s 0.000000 -0.000001 -0.000002 0.000004 0.000000 -0.000010 2C 3s 0.000029 -0.000024 -0.000214 0.000172 -0.000262 -0.000335 2C 4s -0.000193 0.000168 0.001405 -0.001195 0.001519 0.002131 2C 5s -0.000121 0.000183 0.000611 -0.001016 -0.002318 -0.004099 2C 1pz 0.000001 -0.000001 -0.000006 0.000007 -0.000020 -0.000022 2C 1px 0.000000 0.000002 -0.000002 -0.000013 -0.000004 -0.000020 2C 1py 0.000003 -0.000003 -0.000023 0.000019 -0.000018 -0.000014 2C 2pz -0.000079 0.000062 0.000582 -0.000452 0.000826 0.001096 2C 2px -0.000003 0.000005 0.000018 -0.000049 0.000095 0.000245 2C 2py -0.000072 0.000068 0.000516 -0.000475 0.000451 0.000679 2C 3pz -0.000065 0.000075 0.000404 -0.000460 -0.000656 -0.000753 2C 3px -0.000034 0.000036 0.000228 -0.000228 0.000168 0.000052 2C 3py 0.000010 -0.000009 -0.000100 0.000087 -0.000007 -0.000765 2C 1dz2 -0.000004 0.000001 0.000026 -0.000005 0.000040 0.000027 2C 1dxz 0.000002 0.000003 -0.000012 -0.000017 -0.000002 -0.000008 2C 1dyz -0.000005 0.000005 0.000032 -0.000034 0.000017 0.000038 2C 1dx2y2 0.000001 0.000001 -0.000005 -0.000005 0.000002 -0.000022 2C 1dxy -0.000001 0.000003 0.000007 -0.000016 0.000009 -0.000002 2C 2dz2 -0.000023 0.000025 0.000169 -0.000176 0.000087 0.000262 2C 2dxz -0.000025 0.000017 0.000169 -0.000115 0.000106 0.000181 2C 2dyz -0.000016 0.000004 0.000126 -0.000049 0.000317 0.000380 2C 2dx2y2 0.000014 -0.000021 -0.000098 0.000137 -0.000108 -0.000031 2C 2dxy 0.000006 -0.000002 -0.000034 0.000008 0.000109 0.000128 2C 1f0 -0.000002 0.000002 0.000013 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-0.000008 35O 1s 0.000000 -0.000001 -0.000001 0.000004 0.000002 0.000001 35O 2s -0.000001 0.000004 0.000006 -0.000020 -0.000009 -0.000005 35O 3s 0.000013 -0.000032 -0.000099 0.000204 0.000044 -0.000017 35O 4s -0.000175 0.000132 0.001217 -0.000842 -0.000263 -0.000169 35O 5s 0.001046 -0.000089 -0.007048 0.000443 0.001037 0.001663 35O 1pz 0.000012 0.000002 -0.000072 -0.000016 0.000014 -0.000013 35O 1px -0.000009 -0.000004 0.000058 0.000030 -0.000006 -0.000020 35O 1py 0.000005 -0.000000 -0.000027 0.000003 -0.000029 0.000011 35O 2pz -0.000008 -0.000005 0.000061 0.000037 -0.000133 -0.000133 35O 2px 0.000081 0.000051 -0.000523 -0.000348 -0.000035 -0.000022 35O 2py 0.000023 0.000018 -0.000142 -0.000118 -0.000018 -0.000165 35O 3pz -0.000473 0.000008 0.003246 -0.000016 -0.001014 -0.000855 35O 3px -0.000038 0.000015 0.000331 -0.000126 -0.000562 0.000405 35O 3py -0.000291 0.000012 0.002024 -0.000066 -0.000077 -0.000795 35O 1dz2 -0.000010 -0.000002 0.000055 0.000015 -0.000028 0.000067 35O 1dxz 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-0.000002 -0.000001 0.000015 0.000004 0.000008 -0.000004 6 7 8 9 10 11 -33.90134 -33.89630 -33.89328 -33.89325 -19.07859 -19.07858 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000011 0.000104 0.000007 -0.000006 0.000002 -0.000001 0Cu 2s 0.000032 -0.000293 -0.000035 0.000025 0.000008 -0.000005 0Cu 3s 0.000202 0.000134 -0.000040 0.000020 0.000046 -0.000022 0Cu 4s -0.000487 -0.000290 0.000094 -0.000045 -0.000127 0.000069 0Cu 5s 0.000613 0.000918 -0.000570 0.000218 -0.001969 -0.002020 0Cu 6s -0.000519 -0.002952 0.000777 -0.000255 0.000603 0.000096 0Cu 1pz 0.000059 0.293100 -0.191958 -0.926825 0.000000 0.000002 0Cu 1px -0.000159 -0.925805 -0.259709 -0.239017 -0.000001 -0.000005 0Cu 1py 0.000020 -0.196620 0.936738 -0.256195 -0.000001 0.000001 0Cu 2pz 0.000009 0.007385 -0.004798 -0.023181 -0.000001 -0.000008 0Cu 2px -0.000026 -0.023305 -0.006502 -0.005969 0.000007 0.000022 0Cu 2py 0.000001 -0.004934 0.023412 -0.006402 0.000004 -0.000003 0Cu 3pz -0.000050 -0.002158 0.001329 0.006464 0.000001 0.000035 0Cu 3px 0.000149 0.006747 0.001828 0.001643 -0.000016 -0.000096 0Cu 3py 0.000012 0.001382 -0.006486 0.001770 -0.000014 0.000005 0Cu 1dz2 -0.000010 -0.000014 -0.000005 -0.000025 0.000002 0.000005 0Cu 1dxz -0.000013 -0.000016 0.000006 0.000039 0.000001 0.000008 0Cu 1dyz -0.000003 -0.000005 0.000019 0.000005 0.000001 0.000001 0Cu 1dx2y2 0.000020 0.000026 0.000019 0.000011 -0.000001 -0.000010 0Cu 1dxy 0.000008 0.000015 -0.000047 0.000016 -0.000003 -0.000004 0Cu 2dz2 0.000055 0.000012 0.000010 0.000077 -0.000010 -0.000021 0Cu 2dxz 0.000074 -0.000001 -0.000021 -0.000116 -0.000006 -0.000030 0Cu 2dyz 0.000014 0.000007 -0.000059 -0.000025 -0.000006 -0.000004 0Cu 2dx2y2 -0.000111 -0.000010 -0.000059 -0.000037 0.000008 0.000040 0Cu 2dxy -0.000047 -0.000027 0.000145 -0.000053 0.000013 0.000015 0Cu 3dz2 -0.000285 -0.000048 -0.000025 -0.000190 0.000109 -0.000068 0Cu 3dxz -0.000383 -0.000018 0.000052 0.000301 0.000117 -0.000109 0Cu 3dyz -0.000072 -0.000022 0.000163 0.000099 0.000043 -0.000019 0Cu 3dx2y2 0.000576 0.000059 0.000153 0.000105 -0.000172 0.000169 0Cu 3dxy 0.000241 0.000072 -0.000378 0.000148 -0.000100 0.000056 0Cu 4pz 0.000425 0.002233 -0.001184 -0.006022 -0.000210 -0.000499 0Cu 4px -0.001263 -0.006590 -0.001639 -0.001496 0.000693 0.001563 0Cu 4py -0.000136 -0.001055 0.005940 -0.001578 0.000169 0.000265 0Cu 4dz2 -0.000643 0.000391 -0.000329 -0.000930 0.000968 -0.002561 0Cu 4dxz -0.000978 0.000795 -0.000096 0.000711 0.001275 -0.003402 0Cu 4dyz -0.000094 -0.000051 -0.000476 -0.001791 0.000259 -0.000669 0Cu 4dx2y2 0.001497 -0.000934 0.000801 -0.000214 -0.001880 0.004700 0Cu 4dxy 0.000482 0.000448 -0.000321 -0.000670 -0.000746 0.001470 0Cu 1f0 -0.000009 0.000004 -0.000062 -0.000030 -0.000001 0.000007 0Cu 1f+1 0.000008 -0.000003 -0.000014 -0.000025 0.000001 -0.000005 0Cu 1f-1 0.000002 0.000002 -0.000046 0.000076 -0.000000 -0.000000 0Cu 1f+2 0.000011 -0.000003 -0.000045 -0.000043 0.000002 -0.000009 0Cu 1f-2 0.000005 -0.000000 -0.000040 0.000015 0.000000 -0.000002 0Cu 1f+3 0.000013 -0.000004 0.000013 0.000025 0.000002 -0.000011 0Cu 1f-3 0.000009 -0.000005 0.000022 -0.000015 0.000001 -0.000004 1Cu 1s -0.000103 -0.000011 -0.000000 0.000000 -0.000002 0.000002 1Cu 2s 0.000289 -0.000032 -0.000001 0.000000 -0.000007 0.000006 1Cu 3s -0.000140 -0.000198 -0.000006 0.000002 -0.000037 0.000035 1Cu 4s 0.000298 0.000478 0.000016 -0.000006 0.000110 -0.000095 1Cu 5s -0.000932 -0.000594 -0.000465 0.000140 -0.001203 -0.002548 1Cu 6s 0.002991 0.000506 0.000036 -0.000005 -0.000127 0.000597 1Cu 1pz 0.299052 -0.000058 -0.000058 -0.000180 -0.000002 -0.000001 1Cu 1px -0.926571 0.000162 -0.000002 -0.000072 0.000004 0.000003 1Cu 1py -0.183315 -0.000001 0.000193 -0.000052 -0.000001 0.000001 1Cu 2pz 0.007584 0.000007 0.000010 0.000036 0.000007 0.000004 1Cu 2px -0.023475 -0.000018 0.000006 0.000012 -0.000018 -0.000014 1Cu 2py -0.004630 0.000002 -0.000037 0.000010 0.000004 -0.000003 1Cu 3pz -0.002231 -0.000049 -0.000037 -0.000144 -0.000032 -0.000014 1Cu 3px 0.006842 0.000144 -0.000024 -0.000047 0.000084 0.000049 1Cu 3py 0.001307 0.000010 0.000147 -0.000038 -0.000009 0.000011 1Cu 1dz2 0.000016 0.000010 -0.000004 -0.000012 0.000004 0.000004 1Cu 1dxz 0.000018 0.000013 0.000003 0.000021 0.000007 0.000003 1Cu 1dyz 0.000005 0.000003 0.000009 0.000005 0.000001 0.000001 1Cu 1dx2y2 -0.000029 -0.000020 0.000012 0.000004 -0.000009 -0.000004 1Cu 1dxy -0.000015 -0.000008 -0.000022 0.000009 -0.000003 -0.000004 1Cu 2dz2 -0.000013 -0.000054 0.000015 0.000050 -0.000016 -0.000017 1Cu 2dxz 0.000001 -0.000073 -0.000011 -0.000091 -0.000026 -0.000017 1Cu 2dyz -0.000009 -0.000014 -0.000040 -0.000023 -0.000002 -0.000006 1Cu 2dx2y2 0.000012 0.000110 -0.000050 -0.000019 0.000035 0.000022 1Cu 2dxy 0.000024 0.000045 0.000093 -0.000039 0.000010 0.000018 1Cu 3dz2 0.000052 0.000281 -0.000042 -0.000146 -0.000104 0.000077 1Cu 3dxz 0.000019 0.000379 0.000035 0.000282 -0.000145 0.000072 1Cu 3dyz 0.000029 0.000074 0.000130 0.000100 -0.000034 0.000030 1Cu 3dx2y2 -0.000061 -0.000568 0.000154 0.000065 0.000220 -0.000101 1Cu 3dxy -0.000063 -0.000232 -0.000287 0.000131 0.000087 -0.000076 1Cu 4pz 0.002322 0.000423 0.000249 0.000958 0.000393 0.000373 1Cu 4px -0.006696 -0.001240 0.000073 0.000338 -0.001218 -0.001200 1Cu 4py -0.000995 -0.000118 -0.000992 0.000234 -0.000188 -0.000251 1Cu 4dz2 -0.000396 0.000626 -0.000110 -0.000265 -0.002763 0.000001 1Cu 4dxz -0.000802 0.000967 -0.000024 0.000493 -0.003641 -0.000008 1Cu 4dyz 0.000034 0.000080 0.000161 0.000096 -0.000792 0.000004 1Cu 4dx2y2 0.000931 -0.001473 0.000276 0.000119 0.005057 -0.000099 1Cu 4dxy -0.000452 -0.000471 -0.000447 0.000142 0.001623 -0.000181 1Cu 1f0 0.000015 -0.000008 -0.000006 -0.000003 -0.000007 -0.000001 1Cu 1f+1 -0.000012 0.000007 -0.000002 -0.000004 0.000005 0.000001 1Cu 1f-1 -0.000001 0.000002 -0.000004 0.000006 0.000000 0.000000 1Cu 1f+2 -0.000018 0.000011 -0.000004 -0.000003 0.000009 0.000001 1Cu 1f-2 -0.000007 0.000005 -0.000002 0.000002 0.000002 0.000000 1Cu 1f+3 -0.000021 0.000013 -0.000000 0.000002 0.000011 0.000001 1Cu 1f-3 -0.000016 0.000009 0.000003 -0.000002 0.000004 0.000001 2C 1s -0.000002 0.000002 0.000000 0.000002 0.000000 0.000001 2C 2s 0.000007 -0.000008 -0.000001 -0.000006 -0.000002 -0.000003 2C 3s 0.000311 -0.000303 0.000147 -0.000349 -0.000027 -0.000001 2C 4s -0.002068 0.002027 -0.000813 0.002122 0.000230 0.000228 2C 5s 0.000388 -0.001266 0.001555 -0.002318 -0.000679 -0.000204 2C 1pz 0.000033 -0.000031 0.000007 -0.000036 0.000010 0.000000 2C 1px 0.000010 -0.000006 0.000002 0.000004 -0.000013 0.000009 2C 1py 0.000018 -0.000015 0.000015 -0.000009 -0.000001 0.000003 2C 2pz -0.001185 0.001202 -0.000367 0.001025 0.000032 0.000217 2C 2px -0.000306 0.000188 -0.000166 0.000271 0.000050 -0.000030 2C 2py -0.000736 0.000689 -0.000279 0.000623 0.000076 0.000157 2C 3pz -0.000026 -0.000107 0.000242 -0.000240 -0.000378 -0.000057 2C 3px -0.000113 -0.000226 0.000328 -0.000313 0.000537 -0.000389 2C 3py -0.000148 -0.000017 0.000015 -0.000427 0.000049 -0.000087 2C 1dz2 -0.000017 0.000025 -0.000016 0.000003 0.000017 -0.000000 2C 1dxz -0.000016 0.000004 -0.000013 0.000027 -0.000019 0.000015 2C 1dyz -0.000029 0.000028 -0.000007 0.000039 0.000001 0.000008 2C 1dx2y2 0.000012 -0.000014 -0.000016 -0.000008 -0.000007 -0.000004 2C 1dxy -0.000009 -0.000003 -0.000007 0.000013 -0.000008 0.000005 2C 2dz2 -0.000249 0.000318 -0.000065 0.000315 -0.000067 0.000096 2C 2dxz -0.000178 0.000030 0.000012 0.000023 0.000139 -0.000034 2C 2dyz -0.000421 0.000447 -0.000196 0.000344 0.000006 0.000057 2C 2dx2y2 0.000114 -0.000099 0.000085 -0.000054 -0.000018 -0.000043 2C 2dxy -0.000148 0.000025 0.000013 0.000021 0.000098 -0.000047 2C 1f0 0.000000 0.000046 -0.000007 0.000034 -0.000011 0.000013 2C 1f+1 -0.000051 0.000006 0.000002 0.000001 0.000016 0.000002 2C 1f-1 -0.000058 0.000071 -0.000027 0.000075 0.000003 0.000001 2C 1f+2 0.000030 -0.000051 0.000022 -0.000034 0.000005 -0.000009 2C 1f-2 -0.000051 -0.000003 -0.000008 0.000017 0.000015 -0.000010 2C 1f+3 -0.000010 -0.000012 -0.000006 0.000000 0.000003 -0.000001 2C 1f-3 -0.000017 0.000025 -0.000008 0.000010 0.000004 0.000002 3C 1s -0.000002 0.000002 0.000002 0.000000 0.000000 0.000001 3C 2s 0.000008 -0.000007 -0.000007 -0.000000 -0.000002 -0.000004 3C 3s 0.000298 -0.000307 -0.000374 -0.000151 0.000005 -0.000021 3C 4s -0.002003 0.002035 0.002307 0.000893 0.000158 0.000290 3C 5s 0.001178 -0.000316 -0.003795 -0.002385 -0.000177 -0.000809 3C 1pz 0.000011 -0.000017 -0.000017 -0.000010 0.000004 0.000000 3C 1px 0.000013 -0.000008 0.000004 -0.000008 -0.000011 0.000013 3C 1py -0.000031 0.000033 0.000035 0.000006 -0.000004 -0.000003 3C 2pz -0.000594 0.000654 0.000655 0.000225 0.000102 0.000101 3C 2px -0.000490 0.000370 0.000426 0.000241 0.000133 0.000022 3C 2py 0.001179 -0.001167 -0.001184 -0.000469 -0.000162 -0.000138 3C 3pz 0.000031 0.000145 -0.000566 0.000025 -0.000163 0.000078 3C 3px -0.000177 -0.000053 -0.000561 -0.000337 0.000503 -0.000480 3C 3py 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0.001641 4C 3py 0.000137 -0.000153 0.001074 -0.000186 -0.000436 0.000626 4C 1dz2 -0.000050 -0.000001 -0.000006 0.000010 0.000017 0.000000 4C 1dxz 0.000030 0.000061 0.000005 0.000041 -0.000007 0.000018 4C 1dyz -0.000055 0.000055 -0.000010 0.000047 -0.000002 0.000008 4C 1dx2y2 0.000015 -0.000005 0.000021 -0.000014 -0.000007 -0.000003 4C 1dxy 0.000022 0.000046 -0.000021 0.000019 -0.000013 0.000017 4C 2dz2 0.000580 -0.000538 0.000173 -0.000440 -0.000127 -0.000196 4C 2dxz 0.000313 -0.000437 -0.000211 0.000394 -0.000004 -0.000247 4C 2dyz 0.000695 -0.000683 0.000212 -0.000655 -0.000030 -0.000095 4C 2dx2y2 -0.000461 0.000451 0.000045 -0.000159 0.000080 0.000333 4C 2dxy -0.000019 -0.000014 0.000118 0.000021 0.000073 0.000077 4C 1f0 -0.000047 -0.000032 0.000001 -0.000011 0.000017 -0.000021 4C 1f+1 0.000029 0.000039 -0.000084 0.000132 -0.000014 -0.000021 4C 1f-1 -0.000070 0.000045 -0.000025 0.000030 0.000015 -0.000000 4C 1f+2 0.000041 0.000009 0.000013 -0.000068 -0.000005 0.000021 4C 1f-2 0.000021 0.000073 -0.000015 0.000105 -0.000025 0.000020 4C 1f+3 0.000023 0.000048 -0.000005 0.000043 -0.000006 0.000004 4C 1f-3 0.000009 -0.000003 -0.000009 0.000069 0.000005 -0.000037 5C 1s -0.000001 0.000001 0.000010 0.000003 0.000002 0.000003 5C 2s 0.000006 -0.000005 -0.000040 -0.000013 -0.000009 -0.000017 5C 3s -0.000084 0.000066 0.001033 0.000396 -0.000057 0.000098 5C 4s -0.000336 0.000322 -0.004396 -0.001817 0.000566 0.000015 5C 5s -0.001072 0.000735 0.000238 -0.000640 0.001403 0.001981 5C 1pz 0.000061 -0.000029 -0.000028 -0.000010 -0.000005 -0.000001 5C 1px -0.000034 -0.000089 -0.000018 -0.000003 -0.000013 0.000018 5C 1py -0.000097 0.000065 0.000051 0.000022 -0.000001 0.000003 5C 2pz -0.001141 0.000686 0.000351 0.000155 0.000272 0.000114 5C 2px 0.000193 0.001255 0.000482 0.000112 -0.000051 0.000039 5C 2py 0.001735 -0.001382 -0.000714 -0.000297 -0.000331 -0.000204 5C 3pz -0.000076 -0.000187 -0.001203 -0.001514 0.000797 -0.000608 5C 3px 0.001406 0.001087 -0.000746 -0.000999 -0.002203 0.001642 5C 3py -0.000142 -0.000025 0.002563 0.001439 -0.000614 0.000359 5C 1dz2 -0.000014 -0.000026 -0.000004 -0.000006 -0.000002 0.000004 5C 1dxz 0.000014 0.000032 0.000033 0.000028 -0.000005 0.000013 5C 1dyz 0.000072 -0.000026 -0.000040 -0.000023 -0.000018 -0.000003 5C 1dx2y2 0.000054 0.000001 -0.000038 -0.000007 -0.000017 -0.000006 5C 1dxy -0.000014 -0.000068 -0.000052 -0.000003 0.000016 -0.000012 5C 2dz2 0.000049 -0.000007 0.000343 0.000190 -0.000093 -0.000057 5C 2dxz 0.000353 -0.000395 0.000167 -0.000007 -0.000166 -0.000189 5C 2dyz -0.000556 0.000494 0.000907 0.000378 0.000047 0.000017 5C 2dx2y2 -0.000688 0.000667 0.000111 0.000030 0.000327 0.000160 5C 2dxy -0.000450 0.000514 0.000110 -0.000010 0.000063 0.000187 5C 1f0 0.000028 -0.000051 -0.000023 0.000002 -0.000019 -0.000011 5C 1f+1 0.000011 -0.000005 0.000092 0.000000 -0.000015 -0.000006 5C 1f-1 0.000023 0.000018 0.000024 0.000007 -0.000012 0.000009 5C 1f+2 0.000085 0.000002 0.000029 0.000011 -0.000015 0.000005 5C 1f-2 0.000004 -0.000042 -0.000132 -0.000035 0.000035 -0.000005 5C 1f+3 0.000020 0.000060 0.000177 0.000088 -0.000026 0.000010 5C 1f-3 0.000056 0.000039 -0.000028 -0.000028 0.000004 0.000023 6C 1s -0.000001 0.000002 -0.000009 -0.000003 0.000003 0.000003 6C 2s 0.000005 -0.000007 0.000036 0.000013 -0.000013 -0.000014 6C 3s -0.000071 0.000097 -0.000835 -0.000271 0.000115 -0.000026 6C 4s -0.000308 0.000267 0.003333 0.001008 -0.000207 0.000576 6C 5s -0.000775 0.001039 -0.000531 -0.001009 0.001326 0.002036 6C 1pz -0.000030 0.000059 -0.000036 -0.000016 -0.000001 0.000006 6C 1px -0.000091 -0.000033 -0.000010 0.000003 -0.000021 0.000005 6C 1py 0.000067 -0.000095 0.000050 0.000031 -0.000004 -0.000000 6C 2pz 0.000703 -0.001118 0.000695 0.000434 -0.000010 -0.000305 6C 2px 0.001289 0.000185 -0.000345 -0.000327 -0.000051 0.000044 6C 2py -0.001412 0.001706 -0.000934 -0.000588 0.000073 0.000394 6C 3pz -0.000181 -0.000043 -0.000521 -0.000188 0.000893 -0.000567 6C 3px 0.001116 0.001404 -0.000828 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0.000012 6C 1f-2 -0.000044 0.000006 -0.000039 -0.000009 0.000017 -0.000032 6C 1f+3 0.000062 0.000019 0.000041 0.000001 -0.000019 0.000021 6C 1f-3 0.000041 0.000057 -0.000147 -0.000074 -0.000020 -0.000013 7C 1s -0.000002 0.000001 0.000004 -0.000009 0.000002 0.000003 7C 2s 0.000007 -0.000005 -0.000015 0.000039 -0.000008 -0.000017 7C 3s -0.000060 0.000085 0.000430 -0.001040 -0.000099 0.000083 7C 4s -0.000500 0.000194 -0.001936 0.004474 0.000757 0.000112 7C 5s -0.001089 0.000692 0.000324 0.000376 0.001688 0.002222 7C 1pz -0.000060 0.000097 0.000022 -0.000049 0.000012 -0.000005 7C 1px -0.000077 -0.000040 0.000005 -0.000013 -0.000002 0.000016 7C 1py -0.000070 0.000036 0.000014 -0.000033 -0.000005 0.000001 7C 2pz 0.001369 -0.001694 -0.000344 0.000765 -0.000289 -0.000231 7C 2px 0.001064 0.000315 -0.000021 0.000016 -0.000312 -0.000000 7C 2py 0.001230 -0.000840 -0.000205 0.000426 -0.000239 -0.000117 7C 3pz -0.000927 -0.000550 0.000262 -0.003239 0.000290 -0.000733 7C 3px 0.001090 0.000854 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0.000055 -0.000213 -0.000834 -0.000094 35O 5s 0.002378 -0.000148 0.001056 -0.002907 0.000425 -0.000255 35O 1pz 0.000029 0.000032 0.000025 -0.000025 -0.000012 0.000013 35O 1px -0.000031 -0.000016 -0.000011 0.000057 -0.000025 -0.000009 35O 1py 0.000003 0.000014 -0.000024 -0.000008 -0.000026 0.000006 35O 2pz -0.000073 -0.000169 -0.000084 0.000060 0.000059 -0.000095 35O 2px 0.000183 -0.000031 0.000157 -0.000525 -0.000016 -0.000015 35O 2py 0.000038 -0.000118 0.000145 -0.000108 0.000069 -0.000068 35O 3pz 0.000598 0.000131 -0.000133 0.000583 -0.001062 0.000453 35O 3px 0.002010 0.000096 0.000324 -0.000763 -0.000894 -0.000284 35O 3py 0.001031 0.000094 -0.000075 0.000025 -0.001208 0.000155 35O 1dz2 -0.000008 -0.000012 -0.000021 0.000013 -0.000012 0.000002 35O 1dxz 0.000031 0.000030 0.000005 -0.000022 0.000006 -0.000002 35O 1dyz -0.000004 -0.000006 0.000001 0.000021 0.000002 0.000007 35O 1dx2y2 -0.000009 -0.000008 -0.000007 0.000001 0.000015 0.000003 35O 1dxy 0.000012 0.000013 -0.000002 -0.000011 0.000019 0.000003 35O 2dz2 -0.000003 0.000038 0.000038 0.000022 0.000077 -0.000000 35O 2dxz -0.000081 -0.000144 -0.000038 0.000102 -0.000040 -0.000011 35O 2dyz 0.000026 0.000001 -0.000005 -0.000069 -0.000014 -0.000031 35O 2dx2y2 0.000066 0.000047 0.000057 -0.000114 -0.000088 -0.000013 35O 2dxy 0.000005 -0.000064 0.000044 -0.000034 -0.000121 -0.000026 35O 1f0 -0.000019 0.000002 0.000000 -0.000013 -0.000000 0.000003 35O 1f+1 -0.000002 0.000003 -0.000009 0.000010 0.000004 0.000001 35O 1f-1 -0.000015 0.000003 -0.000004 0.000003 -0.000003 0.000002 35O 1f+2 0.000015 -0.000010 -0.000012 0.000008 0.000003 -0.000005 35O 1f-2 0.000020 0.000006 -0.000006 0.000010 -0.000002 -0.000002 35O 1f+3 0.000004 -0.000005 -0.000001 0.000020 -0.000001 -0.000003 35O 1f-3 -0.000020 -0.000005 -0.000003 0.000008 0.000006 0.000000 12 13 14 15 16 17 -19.05715 -19.05695 -19.05678 -19.05638 -19.05411 -19.05406 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000003 -0.000003 -0.000003 0.000003 0.000000 0.000001 0Cu 2s -0.000010 -0.000010 -0.000010 0.000011 0.000006 0.000006 0Cu 3s -0.000063 -0.000060 -0.000060 0.000065 0.000015 0.000018 0Cu 4s 0.000153 0.000147 0.000147 -0.000158 -0.000042 -0.000050 0Cu 5s -0.001032 -0.000928 -0.000956 0.001151 -0.000451 -0.000337 0Cu 6s -0.000178 -0.000057 -0.000116 0.000157 0.000210 -0.000109 0Cu 1pz -0.000003 0.000004 -0.000000 -0.000003 0.000005 -0.000002 0Cu 1px -0.000003 -0.000002 -0.000003 0.000001 0.000001 0.000001 0Cu 1py -0.000002 0.000001 0.000003 0.000004 0.000003 -0.000003 0Cu 2pz 0.000014 -0.000017 0.000002 0.000011 -0.000017 0.000005 0Cu 2px 0.000011 0.000007 0.000015 -0.000003 -0.000004 -0.000005 0Cu 2py 0.000009 -0.000005 -0.000012 -0.000017 -0.000010 0.000010 0Cu 3pz -0.000047 0.000046 -0.000008 -0.000030 -0.000013 0.000048 0Cu 3px -0.000022 -0.000011 -0.000033 -0.000002 0.000005 0.000029 0Cu 3py -0.000024 0.000016 0.000037 0.000048 -0.000013 0.000015 0Cu 1dz2 -0.000004 -0.000008 0.000004 -0.000003 0.000007 0.000006 0Cu 1dxz -0.000003 0.000002 -0.000004 0.000001 -0.000003 0.000002 0Cu 1dyz -0.000011 -0.000010 0.000008 -0.000012 0.000010 0.000010 0Cu 1dx2y2 0.000001 0.000002 0.000002 -0.000006 -0.000002 -0.000003 0Cu 1dxy -0.000006 -0.000001 0.000008 -0.000002 0.000001 0.000006 0Cu 2dz2 0.000023 0.000033 -0.000013 0.000012 -0.000057 -0.000044 0Cu 2dxz 0.000013 -0.000000 0.000018 -0.000010 0.000005 -0.000023 0Cu 2dyz 0.000050 0.000045 -0.000038 0.000049 -0.000078 -0.000079 0Cu 2dx2y2 -0.000008 -0.000011 -0.000017 0.000026 0.000022 0.000027 0Cu 2dxy 0.000020 0.000006 -0.000031 0.000015 -0.000003 -0.000034 0Cu 3dz2 -0.000173 -0.000150 0.000016 -0.000048 0.000088 0.000043 0Cu 3dxz -0.000048 -0.000089 -0.000094 0.000114 -0.000045 0.000052 0Cu 3dyz -0.000264 -0.000230 0.000209 -0.000215 0.000079 0.000084 0Cu 3dx2y2 0.000093 0.000102 0.000174 -0.000145 -0.000034 -0.000046 0Cu 3dxy -0.000035 -0.000051 0.000121 -0.000155 -0.000030 0.000067 0Cu 4pz 0.000766 -0.000684 0.000384 0.000393 -0.000973 0.000860 0Cu 4px 0.000083 -0.000199 0.000204 0.000300 -0.000278 -0.000011 0Cu 4py 0.000438 -0.000414 -0.000688 -0.000737 -0.000717 0.000648 0Cu 4dz2 0.000292 0.000104 -0.000249 0.000307 -0.000545 -0.000999 0Cu 4dxz -0.000166 0.000019 -0.000039 -0.000048 -0.000661 0.000110 0Cu 4dyz 0.000732 0.000596 -0.000700 0.000705 -0.001084 -0.001713 0Cu 4dx2y2 0.000112 0.000168 -0.000103 -0.000019 0.000485 0.000321 0Cu 4dxy 0.000282 0.000341 -0.000116 0.000319 -0.000539 -0.000328 0Cu 1f0 0.000001 -0.000002 -0.000004 -0.000002 0.000003 0.000003 0Cu 1f+1 0.000003 -0.000003 0.000002 0.000001 -0.000002 -0.000003 0Cu 1f-1 0.000007 -0.000006 -0.000002 -0.000001 0.000005 -0.000002 0Cu 1f+2 -0.000004 0.000006 -0.000004 -0.000005 -0.000003 0.000001 0Cu 1f-2 0.000002 -0.000002 -0.000005 -0.000006 -0.000002 -0.000005 0Cu 1f+3 0.000002 -0.000000 0.000006 0.000004 -0.000001 -0.000003 0Cu 1f-3 0.000003 -0.000001 -0.000003 -0.000004 0.000000 0.000000 1Cu 1s 0.000001 0.000001 0.000001 -0.000000 -0.000003 -0.000003 1Cu 2s 0.000007 0.000008 0.000008 -0.000006 -0.000010 -0.000010 1Cu 3s 0.000020 0.000023 0.000024 -0.000012 -0.000062 -0.000060 1Cu 4s -0.000056 -0.000064 -0.000067 0.000036 0.000152 0.000147 1Cu 5s -0.000404 -0.000287 -0.000282 0.000555 -0.001024 -0.000923 1Cu 6s 0.000213 -0.000110 -0.000019 -0.000356 -0.000167 -0.000046 1Cu 1pz -0.000006 0.000003 -0.000001 -0.000004 0.000003 -0.000004 1Cu 1px -0.000001 -0.000000 -0.000002 -0.000002 0.000002 0.000002 1Cu 1py -0.000004 0.000004 0.000005 0.000005 0.000002 -0.000001 1Cu 2pz 0.000018 -0.000006 -0.000001 0.000014 -0.000014 0.000016 1Cu 2px 0.000004 0.000004 0.000005 0.000005 -0.000011 -0.000007 1Cu 2py 0.000011 -0.000010 -0.000013 -0.000013 -0.000009 0.000005 1Cu 3pz 0.000015 -0.000050 0.000046 0.000001 0.000046 -0.000044 1Cu 3px -0.000004 -0.000029 0.000007 0.000016 0.000021 0.000011 1Cu 3py 0.000013 -0.000016 -0.000027 -0.000027 0.000023 -0.000015 1Cu 1dz2 0.000006 0.000005 -0.000002 0.000004 -0.000004 -0.000008 1Cu 1dxz -0.000002 0.000002 0.000004 -0.000006 -0.000003 0.000002 1Cu 1dyz 0.000007 0.000008 -0.000009 0.000005 -0.000011 -0.000010 1Cu 1dx2y2 -0.000002 -0.000004 -0.000005 0.000002 0.000001 0.000002 1Cu 1dxy -0.000001 0.000005 -0.000001 0.000005 -0.000006 -0.000001 1Cu 2dz2 -0.000061 -0.000047 0.000014 -0.000027 0.000023 0.000032 1Cu 2dxz 0.000004 -0.000025 -0.000029 0.000043 0.000012 0.000000 1Cu 2dyz -0.000084 -0.000086 0.000086 -0.000067 0.000049 0.000044 1Cu 2dx2y2 0.000024 0.000027 0.000052 -0.000031 -0.000008 -0.000010 1Cu 2dxy -0.000005 -0.000036 0.000028 -0.000057 0.000019 0.000006 1Cu 3dz2 0.000104 0.000056 -0.000006 0.000051 -0.000172 -0.000147 1Cu 3dxz -0.000042 0.000060 0.000038 -0.000088 -0.000045 -0.000091 1Cu 3dyz 0.000102 0.000109 -0.000125 0.000065 -0.000260 -0.000225 1Cu 3dx2y2 -0.000042 -0.000052 -0.000096 0.000024 0.000092 0.000101 1Cu 3dxy -0.000027 0.000072 -0.000003 0.000100 -0.000033 -0.000051 1Cu 4pz 0.000959 -0.000849 0.000411 0.000657 -0.000752 0.000666 1Cu 4px 0.000278 0.000016 0.000467 0.000295 -0.000075 0.000197 1Cu 4py 0.000711 -0.000641 -0.000884 -0.000940 -0.000437 0.000409 1Cu 4dz2 -0.000534 -0.001003 0.000491 -0.000006 0.000291 0.000106 1Cu 4dxz -0.000671 0.000117 -0.000676 0.000450 -0.000158 0.000018 1Cu 4dyz -0.001067 -0.001714 0.001394 -0.001250 0.000724 0.000590 1Cu 4dx2y2 0.000479 0.000318 0.000530 -0.001115 0.000108 0.000168 1Cu 4dxy -0.000535 -0.000327 0.000919 -0.000383 0.000277 0.000337 1Cu 1f0 -0.000003 -0.000003 0.000002 0.000003 -0.000001 0.000002 1Cu 1f+1 0.000002 0.000003 0.000000 -0.000000 -0.000003 0.000003 1Cu 1f-1 -0.000005 0.000002 0.000002 -0.000001 -0.000007 0.000006 1Cu 1f+2 0.000003 -0.000001 0.000005 -0.000000 0.000004 -0.000006 1Cu 1f-2 0.000002 0.000005 -0.000000 0.000004 -0.000002 0.000002 1Cu 1f+3 0.000002 0.000003 0.000001 -0.000005 -0.000002 -0.000000 1Cu 1f-3 -0.000000 -0.000000 0.000004 -0.000002 -0.000003 0.000001 2C 1s 0.000013 0.000000 -0.000000 0.000001 0.000000 0.000013 2C 2s -0.000065 -0.000002 0.000000 -0.000003 -0.000002 -0.000064 2C 3s 0.000286 0.000003 -0.000020 0.000028 0.000009 0.000286 2C 4s 0.001072 0.000013 0.000225 -0.000202 0.000006 0.001012 2C 5s -0.008538 -0.000975 -0.000641 0.000236 -0.001126 -0.007533 2C 1pz 0.000149 0.000010 0.000013 -0.000001 0.000008 0.000141 2C 1px 0.000038 -0.000002 -0.000007 0.000002 0.000007 0.000045 2C 1py 0.000057 0.000002 0.000001 -0.000006 0.000004 0.000055 2C 2pz 0.000704 -0.000077 -0.000106 -0.000076 -0.000065 0.000501 2C 2px -0.000331 -0.000043 0.000037 -0.000031 -0.000012 0.000276 2C 2py 0.000662 -0.000037 0.000129 0.000101 -0.000014 0.000788 2C 3pz -0.001616 -0.000226 0.000023 0.000246 -0.000193 -0.001915 2C 3px -0.001250 0.000114 -0.000058 0.000016 -0.000130 0.000317 2C 3py -0.001053 -0.000126 -0.000408 -0.000179 -0.000229 -0.000612 2C 1dz2 0.000012 0.000006 -0.000008 -0.000014 -0.000003 0.000047 2C 1dxz 0.000024 -0.000008 -0.000002 0.000000 0.000007 -0.000030 2C 1dyz 0.000063 -0.000000 0.000007 0.000003 0.000003 0.000052 2C 1dx2y2 0.000034 0.000001 -0.000015 -0.000004 0.000003 0.000014 2C 1dxy 0.000037 -0.000002 -0.000012 -0.000003 0.000005 0.000026 2C 2dz2 0.000458 -0.000023 0.000012 0.000041 0.000010 0.000187 2C 2dxz 0.000151 0.000027 0.000030 -0.000002 -0.000015 0.000578 2C 2dyz 0.000107 -0.000030 -0.000041 -0.000002 -0.000019 0.000146 2C 2dx2y2 -0.000523 -0.000005 0.000020 -0.000017 -0.000003 -0.000411 2C 2dxy -0.000243 0.000016 -0.000028 -0.000027 -0.000026 -0.000069 2C 1f0 0.000034 0.000000 -0.000000 -0.000003 0.000000 0.000064 2C 1f+1 0.000105 -0.000001 -0.000003 -0.000014 -0.000001 0.000076 2C 1f-1 0.000020 0.000007 -0.000001 0.000005 0.000005 0.000024 2C 1f+2 -0.000040 0.000001 -0.000003 -0.000001 0.000000 -0.000055 2C 1f-2 0.000019 0.000002 0.000006 0.000001 0.000004 -0.000015 2C 1f+3 0.000015 -0.000001 0.000003 -0.000000 0.000003 -0.000009 2C 1f-3 0.000046 -0.000002 0.000002 -0.000002 -0.000002 0.000040 3C 1s -0.000001 -0.000000 0.000013 -0.000000 -0.000000 -0.000001 3C 2s 0.000004 0.000001 -0.000065 0.000002 0.000002 0.000003 3C 3s -0.000026 -0.000027 0.000303 -0.000001 -0.000036 -0.000023 3C 4s 0.000164 0.000207 0.000966 -0.000046 0.000267 0.000165 3C 5s 0.000289 -0.000174 -0.007587 0.001133 -0.000326 -0.000466 3C 1pz 0.000003 0.000005 0.000051 -0.000004 -0.000002 0.000007 3C 1px 0.000001 -0.000009 0.000027 0.000003 0.000011 0.000003 3C 1py 0.000002 -0.000004 -0.000153 0.000011 -0.000005 -0.000002 3C 2pz -0.000084 0.000059 0.000746 -0.000001 0.000145 -0.000122 3C 2px -0.000038 0.000104 0.000154 0.000016 -0.000059 -0.000008 3C 2py -0.000070 0.000072 -0.000557 -0.000053 0.000054 -0.000055 3C 3pz 0.000182 -0.000236 -0.000457 0.000227 -0.000347 0.000165 3C 3px 0.000141 -0.000209 -0.001241 -0.000003 0.000019 -0.000083 3C 3py 0.000122 -0.000100 0.001567 -0.000243 -0.000056 0.000253 3C 1dz2 -0.000011 0.000020 -0.000036 0.000001 0.000013 -0.000009 3C 1dxz -0.000005 0.000008 -0.000009 0.000002 0.000017 -0.000006 3C 1dyz 0.000001 -0.000004 -0.000051 0.000006 -0.000001 0.000004 3C 1dx2y2 -0.000009 -0.000001 0.000002 0.000004 0.000003 -0.000006 3C 1dxy 0.000002 0.000000 -0.000049 -0.000007 -0.000002 -0.000007 3C 2dz2 -0.000006 -0.000013 0.000231 0.000005 -0.000025 0.000011 3C 2dxz -0.000001 -0.000016 0.000257 -0.000016 0.000003 -0.000027 3C 2dyz 0.000009 0.000039 -0.000077 -0.000029 0.000040 -0.000018 3C 2dx2y2 0.000051 -0.000009 -0.000672 -0.000011 -0.000022 0.000026 3C 2dxy -0.000014 -0.000001 0.000001 0.000018 0.000026 0.000032 3C 1f0 0.000006 -0.000003 0.000011 0.000004 0.000002 0.000003 3C 1f+1 -0.000001 0.000003 0.000029 0.000003 0.000000 0.000002 3C 1f-1 0.000005 -0.000001 0.000017 0.000000 -0.000004 0.000003 3C 1f+2 0.000008 -0.000001 0.000007 0.000005 -0.000005 0.000004 3C 1f-2 -0.000001 -0.000003 -0.000051 0.000001 0.000003 -0.000000 3C 1f+3 0.000006 -0.000001 0.000074 -0.000002 0.000003 -0.000001 3C 1f-3 -0.000006 0.000005 -0.000074 -0.000000 0.000001 -0.000012 4C 1s 0.000033 -0.000000 0.000001 -0.000001 -0.000000 0.000033 4C 2s -0.000192 0.000001 -0.000003 0.000003 0.000001 -0.000189 4C 3s 0.000216 -0.000004 -0.000127 0.000099 0.000010 0.000184 4C 4s 0.002618 0.000179 0.000538 -0.000359 0.000060 0.002840 4C 5s -0.000644 0.000579 0.002325 -0.002377 0.000250 -0.000489 4C 1pz 0.000198 -0.000010 -0.000020 0.000026 -0.000011 0.000008 4C 1px -0.000281 -0.000001 0.000009 0.000000 -0.000001 0.000310 4C 1py 0.000019 -0.000008 -0.000024 -0.000001 -0.000004 0.000138 4C 2pz 0.004312 0.000118 0.000267 -0.000204 0.000033 0.000804 4C 2px -0.004990 -0.000146 -0.000072 -0.000019 0.000126 0.006046 4C 2py 0.000580 0.000023 0.000179 -0.000085 0.000055 0.002790 4C 3pz -0.008364 -0.000275 0.000360 -0.001290 -0.000802 -0.006003 4C 3px 0.001146 -0.000506 0.000169 -0.000459 0.000174 -0.003532 4C 3py -0.004728 -0.000357 0.001031 -0.000331 -0.000392 -0.005169 4C 1dz2 0.000087 -0.000007 0.000026 0.000033 -0.000000 -0.000152 4C 1dxz -0.000332 -0.000002 0.000004 0.000017 -0.000011 0.000073 4C 1dyz 0.000114 -0.000001 -0.000017 -0.000014 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-0.000612 0.000079 -0.000101 0.003773 -0.000025 33O 2py -0.000033 -0.000024 0.000020 0.000004 0.000014 -0.000013 33O 3pz 0.000278 -0.001068 -0.000283 0.000300 -0.001634 0.000084 33O 3px -0.000049 -0.001674 0.000340 -0.000392 -0.000860 0.000269 33O 3py 0.000125 -0.001415 -0.000108 -0.000057 -0.001380 0.000195 33O 1dz2 -0.000006 0.000022 -0.000009 -0.000007 0.000005 0.000010 33O 1dxz -0.000001 -0.000023 -0.000005 -0.000004 -0.000245 -0.000005 33O 1dyz -0.000004 0.000044 0.000003 0.000006 -0.000048 0.000016 33O 1dx2y2 0.000005 0.000017 -0.000005 -0.000007 0.000129 0.000002 33O 1dxy 0.000002 0.000011 -0.000002 -0.000002 -0.000064 0.000003 33O 2dz2 0.000035 -0.000142 0.000034 0.000034 -0.000118 -0.000039 33O 2dxz -0.000014 -0.000052 0.000033 -0.000017 0.001173 0.000020 33O 2dyz 0.000027 -0.000199 -0.000023 -0.000020 0.000027 -0.000060 33O 2dx2y2 -0.000014 0.000078 -0.000001 0.000038 -0.000644 -0.000008 33O 2dxy -0.000011 -0.000016 0.000016 0.000017 0.000235 -0.000012 33O 1f0 0.000001 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-0.000002 -0.000568 0.000028 0.000015 34O 2px -0.000235 -0.000250 0.000013 0.004502 -0.000104 -0.000107 34O 2py 0.000089 0.000098 0.000021 -0.000418 -0.000001 -0.000014 34O 3pz 0.000235 0.000007 0.000186 0.001316 0.000011 0.000088 34O 3px -0.000142 -0.000004 -0.000167 0.000181 -0.000498 -0.000412 34O 3py -0.000094 -0.000294 -0.000249 -0.001878 0.000048 0.000094 34O 1dz2 0.000013 -0.000010 -0.000008 0.000106 0.000010 -0.000008 34O 1dxz -0.000008 0.000008 0.000005 -0.000009 0.000004 -0.000005 34O 1dyz -0.000001 0.000004 -0.000016 0.000009 -0.000003 0.000006 34O 1dx2y2 -0.000000 -0.000010 0.000001 -0.000172 0.000007 -0.000005 34O 1dxy -0.000005 0.000008 -0.000012 0.000106 0.000002 0.000001 34O 2dz2 -0.000010 0.000046 0.000031 -0.000621 -0.000012 0.000040 34O 2dxz 0.000061 -0.000043 -0.000021 -0.000063 -0.000022 0.000032 34O 2dyz -0.000007 -0.000002 0.000060 0.000155 0.000016 -0.000017 34O 2dx2y2 -0.000026 -0.000025 -0.000007 0.001099 -0.000051 -0.000006 34O 2dxy 0.000037 -0.000033 0.000046 -0.000465 -0.000008 0.000013 34O 1f0 0.000001 0.000010 -0.000003 0.000016 0.000001 -0.000006 34O 1f+1 0.000003 0.000005 0.000002 -0.000092 0.000004 -0.000001 34O 1f-1 0.000001 0.000003 0.000000 0.000013 -0.000006 0.000004 34O 1f+2 0.000010 -0.000001 -0.000001 -0.000021 -0.000003 0.000001 34O 1f-2 -0.000002 0.000003 -0.000005 0.000003 -0.000001 -0.000000 34O 1f+3 0.000001 0.000006 0.000006 -0.000112 0.000004 0.000003 34O 1f-3 -0.000006 0.000001 0.000002 0.000065 0.000004 -0.000005 35O 1s 0.000336 0.435583 0.004443 -0.001223 -0.000159 0.000161 35O 2s 0.000491 0.639945 0.006549 -0.001817 -0.000271 0.000250 35O 3s 0.000035 0.032694 0.000177 0.000049 0.000126 -0.000106 35O 4s 0.000036 -0.025452 0.000199 -0.000345 0.000224 0.000377 35O 5s 0.000154 0.012681 -0.001599 0.001549 0.003903 -0.000135 35O 1pz -0.000002 -0.000213 0.000006 -0.000008 0.000007 0.000016 35O 1px -0.000004 0.001581 0.000045 -0.000031 0.000009 0.000005 35O 1py -0.000006 0.000484 0.000021 -0.000016 0.000003 0.000012 35O 2pz -0.000009 0.000034 -0.000070 0.000065 -0.000082 -0.000057 35O 2px 0.000010 -0.004301 -0.000235 0.000181 0.000671 0.000048 35O 2py 0.000012 -0.001656 -0.000122 0.000122 0.000240 -0.000018 35O 3pz 0.000287 -0.001904 0.000241 -0.000101 -0.002039 0.000239 35O 3px 0.000037 0.000013 0.000172 0.000058 0.001215 0.000101 35O 3py 0.000159 -0.001178 0.000040 -0.000176 -0.000869 0.000172 35O 1dz2 0.000005 -0.000102 0.000012 0.000007 0.000006 -0.000003 35O 1dxz 0.000007 0.000065 -0.000004 -0.000000 0.000004 -0.000007 35O 1dyz 0.000019 0.000034 -0.000010 -0.000005 0.000042 -0.000005 35O 1dx2y2 -0.000001 0.000111 -0.000006 0.000000 0.000017 0.000005 35O 1dxy 0.000011 0.000162 0.000005 0.000015 0.000034 -0.000001 35O 2dz2 -0.000020 0.000733 -0.000005 -0.000028 -0.000131 0.000005 35O 2dxz -0.000028 -0.000298 0.000034 0.000014 -0.000084 0.000038 35O 2dyz -0.000072 -0.000004 0.000036 0.000010 -0.000198 0.000028 35O 2dx2y2 0.000004 -0.000715 0.000018 0.000046 0.000089 -0.000011 35O 2dxy -0.000042 -0.000888 -0.000049 -0.000046 -0.000040 0.000019 35O 1f0 -0.000002 0.000016 -0.000002 -0.000003 -0.000003 -0.000003 35O 1f+1 0.000003 0.000088 0.000004 -0.000004 -0.000028 0.000001 35O 1f-1 0.000004 0.000042 -0.000003 0.000008 -0.000022 -0.000006 35O 1f+2 -0.000002 -0.000019 0.000004 0.000002 0.000055 0.000004 35O 1f-2 0.000005 -0.000022 -0.000000 0.000003 -0.000050 0.000001 35O 1f+3 0.000002 0.000041 -0.000008 -0.000005 0.000013 0.000001 35O 1f-3 0.000001 0.000129 0.000006 -0.000002 0.000023 -0.000000 18 19 20 21 22 23 -19.05390 -19.05356 -10.23761 -10.23754 -10.23721 -10.23717 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000001 -0.000000 0.000003 -0.000002 -0.000002 -0.000002 0Cu 2s -0.000007 -0.000005 0.000013 -0.000012 -0.000013 -0.000013 0Cu 3s -0.000020 -0.000009 0.000057 -0.000053 -0.000054 -0.000055 0Cu 4s 0.000056 0.000027 -0.000202 0.000193 0.000196 0.000195 0Cu 5s 0.000317 0.000584 0.002287 -0.002222 -0.002304 -0.002191 0Cu 6s 0.000031 -0.000336 -0.000128 0.000091 0.000057 0.000144 0Cu 1pz -0.000001 0.000004 -0.000007 -0.000006 0.000004 -0.000003 0Cu 1px -0.000001 0.000002 -0.000000 -0.000002 0.000001 -0.000003 0Cu 1py 0.000004 -0.000004 -0.000004 -0.000005 -0.000007 0.000006 0Cu 2pz -0.000001 -0.000013 0.000031 0.000029 -0.000020 0.000015 0Cu 2px 0.000005 -0.000005 -0.000000 0.000013 -0.000004 0.000016 0Cu 2py -0.000012 0.000013 0.000016 0.000024 0.000034 -0.000028 0Cu 3pz 0.000045 -0.000000 -0.000065 -0.000045 0.000044 -0.000015 0Cu 3px 0.000007 -0.000014 0.000029 -0.000055 -0.000025 -0.000056 0Cu 3py -0.000025 0.000024 -0.000018 -0.000052 -0.000074 0.000045 0Cu 1dz2 0.000003 0.000005 0.000001 -0.000000 -0.000005 -0.000003 0Cu 1dxz -0.000004 -0.000006 0.000001 -0.000005 -0.000003 -0.000003 0Cu 1dyz 0.000011 0.000008 -0.000003 0.000003 -0.000004 -0.000005 0Cu 1dx2y2 0.000005 0.000002 -0.000004 0.000005 0.000005 0.000002 0Cu 1dxy 0.000002 0.000006 -0.000004 0.000003 -0.000000 0.000002 0Cu 2dz2 -0.000012 -0.000025 -0.000013 0.000015 0.000015 0.000013 0Cu 2dxz 0.000027 0.000041 -0.000014 0.000018 0.000021 0.000016 0Cu 2dyz -0.000079 -0.000061 -0.000003 0.000005 0.000006 0.000005 0Cu 2dx2y2 -0.000049 -0.000029 0.000023 -0.000027 -0.000027 -0.000021 0Cu 2dxy -0.000025 -0.000053 0.000010 -0.000016 -0.000014 -0.000011 0Cu 3dz2 0.000001 0.000045 0.000119 -0.000213 0.000059 0.000010 0Cu 3dxz -0.000030 -0.000080 0.000122 0.000000 -0.000149 -0.000047 0Cu 3dyz 0.000101 0.000044 0.000272 -0.000279 0.000208 0.000259 0Cu 3dx2y2 0.000082 0.000014 -0.000067 0.000095 0.000117 0.000177 0Cu 3dxy -0.000006 0.000085 0.000114 0.000024 0.000231 0.000075 0Cu 4pz 0.000422 -0.000664 -0.000092 -0.000541 0.000036 -0.000468 0Cu 4px 0.000468 -0.000305 -0.000702 0.000621 0.000847 0.000478 0Cu 4py -0.000898 0.000959 -0.000444 -0.000134 -0.000142 0.000447 0Cu 4dz2 -0.000486 -0.000002 0.000450 -0.000838 -0.000649 -0.000822 0Cu 4dxz 0.000675 0.000435 0.001162 -0.000836 -0.001181 -0.000860 0Cu 4dyz -0.001381 -0.001237 -0.000191 -0.000262 -0.000137 -0.000317 0Cu 4dx2y2 -0.000529 -0.001092 -0.001563 0.001610 0.001504 0.001582 0Cu 4dxy -0.000914 -0.000371 -0.000515 0.000656 0.000732 0.000253 0Cu 1f0 0.000002 -0.000003 0.000002 -0.000003 -0.000003 0.000005 0Cu 1f+1 0.000001 0.000000 -0.000004 0.000002 -0.000002 -0.000001 0Cu 1f-1 0.000002 0.000001 -0.000004 -0.000009 0.000002 0.000004 0Cu 1f+2 0.000005 -0.000000 0.000004 0.000003 -0.000001 0.000008 0Cu 1f-2 -0.000000 -0.000004 -0.000009 0.000004 -0.000009 -0.000001 0Cu 1f+3 0.000001 0.000005 -0.000002 0.000000 0.000005 -0.000001 0Cu 1f-3 0.000004 0.000002 0.000002 -0.000003 0.000003 0.000005 1Cu 1s 0.000003 0.000003 0.000002 -0.000002 -0.000003 -0.000002 1Cu 2s 0.000009 0.000010 0.000013 -0.000013 -0.000013 -0.000012 1Cu 3s 0.000059 0.000063 0.000055 -0.000055 -0.000057 -0.000051 1Cu 4s -0.000143 -0.000155 -0.000198 0.000195 0.000204 0.000186 1Cu 5s 0.000933 0.001124 0.002292 -0.002205 -0.002301 -0.002185 1Cu 6s 0.000116 0.000151 -0.000099 0.000121 0.000152 0.000046 1Cu 1pz -0.000000 0.000002 -0.000006 -0.000007 0.000003 -0.000004 1Cu 1px -0.000003 -0.000001 -0.000002 -0.000000 0.000003 -0.000001 1Cu 1py 0.000003 -0.000004 -0.000005 -0.000004 -0.000006 0.000008 1Cu 2pz 0.000002 -0.000011 0.000029 0.000032 -0.000014 0.000020 1Cu 2px 0.000015 0.000003 0.000013 0.000000 -0.000017 0.000005 1Cu 2py -0.000011 0.000016 0.000024 0.000017 0.000026 -0.000035 1Cu 3pz -0.000008 0.000029 -0.000044 -0.000067 0.000012 -0.000045 1Cu 3px -0.000031 0.000002 -0.000055 0.000026 0.000058 0.000023 1Cu 3py 0.000035 -0.000046 -0.000052 -0.000021 -0.000041 0.000075 1Cu 1dz2 -0.000004 -0.000003 -0.000000 -0.000001 -0.000003 -0.000005 1Cu 1dxz 0.000004 0.000001 0.000005 -0.000001 -0.000003 -0.000002 1Cu 1dyz -0.000008 -0.000012 -0.000004 0.000004 -0.000006 -0.000005 1Cu 1dx2y2 -0.000003 -0.000006 -0.000005 0.000004 0.000002 0.000004 1Cu 1dxy -0.000007 -0.000002 -0.000004 0.000005 0.000001 -0.000001 1Cu 2dz2 0.000013 0.000012 -0.000015 0.000012 0.000013 0.000014 1Cu 2dxz -0.000018 -0.000011 -0.000019 0.000014 0.000017 0.000020 1Cu 2dyz 0.000037 0.000048 -0.000006 0.000003 0.000005 0.000005 1Cu 2dx2y2 0.000017 0.000025 0.000028 -0.000022 -0.000022 -0.000026 1Cu 2dxy 0.000030 0.000016 0.000016 -0.000010 -0.000011 -0.000014 1Cu 3dz2 -0.000015 -0.000048 0.000216 -0.000113 0.000013 0.000060 1Cu 3dxz 0.000091 0.000114 0.000006 -0.000121 -0.000054 -0.000145 1Cu 3dyz -0.000206 -0.000211 0.000285 -0.000262 0.000267 0.000194 1Cu 3dx2y2 -0.000173 -0.000143 -0.000098 0.000065 0.000182 0.000107 1Cu 3dxy -0.000117 -0.000154 -0.000020 -0.000112 0.000083 0.000228 1Cu 4pz 0.000380 -0.000384 -0.000531 -0.000102 0.000466 -0.000052 1Cu 4px 0.000196 -0.000296 0.000640 -0.000673 -0.000525 -0.000821 1Cu 4py -0.000664 0.000713 -0.000109 -0.000438 -0.000445 0.000167 1Cu 4dz2 0.000251 0.000316 0.000854 -0.000426 -0.000848 -0.000607 1Cu 4dxz 0.000037 -0.000047 0.000882 -0.001135 -0.000918 -0.001130 1Cu 4dyz 0.000705 0.000711 0.000258 0.000193 -0.000312 -0.000117 1Cu 4dx2y2 0.000111 -0.000024 -0.001673 0.001512 0.001651 0.001411 1Cu 4dxy 0.000121 0.000320 -0.000672 0.000501 0.000286 0.000719 1Cu 1f0 -0.000004 0.000002 -0.000003 0.000002 -0.000005 0.000003 1Cu 1f+1 0.000002 -0.000001 0.000002 -0.000004 0.000002 0.000002 1Cu 1f-1 -0.000001 0.000001 -0.000009 -0.000004 -0.000004 -0.000002 1Cu 1f+2 -0.000004 0.000005 0.000003 0.000004 -0.000008 0.000001 1Cu 1f-2 -0.000004 0.000006 0.000004 -0.000008 0.000002 0.000009 1Cu 1f+3 0.000006 -0.000004 0.000000 -0.000002 0.000001 -0.000005 1Cu 1f-3 -0.000003 0.000004 -0.000003 0.000002 -0.000005 -0.000003 2C 1s 0.000001 0.000000 -0.000335 -0.000005 0.000002 0.000001 2C 2s -0.000003 -0.000001 -0.000549 -0.000007 -0.000004 -0.000001 2C 3s 0.000026 0.000030 0.000455 -0.000189 0.000175 0.000097 2C 4s -0.000188 -0.000252 -0.005617 0.001029 -0.000935 -0.000597 2C 5s -0.000022 0.000116 0.006346 -0.000390 -0.000253 -0.001668 2C 1pz 0.000000 -0.000000 -0.000015 -0.000020 0.000015 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0.000003 34O 1f-2 -0.000076 -0.000002 0.000004 -0.000002 0.000004 -0.000084 34O 1f+3 0.000018 0.000001 -0.000001 0.000005 -0.000004 0.000316 34O 1f-3 -0.000003 -0.000003 -0.000002 0.000005 -0.000005 -0.000202 35O 1s 0.000005 0.000005 0.000001 -0.000041 0.000000 0.000000 35O 2s 0.000009 0.000009 0.000003 -0.000173 -0.000003 -0.000002 35O 3s -0.000027 -0.000028 -0.000023 0.001971 0.000032 0.000024 35O 4s 0.000076 0.000084 0.000159 -0.006700 -0.000143 -0.000128 35O 5s 0.000857 0.000879 -0.000154 -0.000146 0.001881 0.001695 35O 1pz 0.000008 0.000002 -0.000012 0.000048 0.000022 0.000006 35O 1px -0.000006 -0.000009 0.000009 0.000361 -0.000007 -0.000015 35O 1py -0.000004 0.000005 -0.000005 0.000174 -0.000009 0.000018 35O 2pz -0.000019 -0.000012 0.000048 -0.000615 -0.000073 0.000000 35O 2px 0.000099 0.000103 -0.000059 -0.004069 0.000081 0.000106 35O 2py 0.000037 0.000026 0.000012 -0.001981 0.000075 -0.000054 35O 3pz 0.000074 0.000041 0.000230 -0.001177 0.000039 -0.000082 35O 3px 0.000450 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-0.000000 -0.000108 0.000002 -0.000001 35O 1f-2 -0.000001 0.000000 0.000006 -0.000023 0.000006 0.000005 35O 1f+3 -0.000006 0.000002 0.000005 0.000082 -0.000000 0.000004 35O 1f-3 -0.000000 -0.000006 0.000002 0.000312 0.000000 -0.000001 24 25 26 27 28 29 -10.11470 -10.11469 -10.11454 -10.11452 -4.34697 -4.30874 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000000 0.000000 0.000000 0.000000 0.000173 0.120132 0Cu 2s -0.000002 -0.000000 0.000001 0.000000 -0.000734 -0.462534 0Cu 3s -0.000005 0.000000 0.000003 0.000004 0.000817 0.657246 0Cu 4s 0.000033 0.000016 -0.000028 0.000006 0.001209 0.453192 0Cu 5s -0.000663 -0.000540 0.000604 -0.000465 -0.002873 0.022287 0Cu 6s 0.000061 -0.000067 -0.000014 -0.000058 0.000256 0.000029 0Cu 1pz -0.000005 0.000002 -0.000001 -0.000002 -0.000005 -0.000073 0Cu 1px 0.000001 0.000003 -0.000004 0.000002 0.000015 0.000190 0Cu 1py -0.000001 0.000002 0.000003 0.000004 0.000003 0.000022 0Cu 2pz 0.000022 -0.000011 0.000003 0.000007 0.000008 0.000191 0Cu 2px -0.000007 -0.000017 0.000017 -0.000009 -0.000024 -0.000518 0Cu 2py 0.000003 -0.000009 -0.000014 -0.000020 -0.000004 -0.000075 0Cu 3pz -0.000065 0.000031 -0.000010 -0.000020 0.000041 -0.000050 0Cu 3px 0.000019 0.000048 -0.000049 0.000026 -0.000131 0.000253 0Cu 3py -0.000009 0.000025 0.000040 0.000058 -0.000031 0.000118 0Cu 1dz2 0.000004 -0.000001 0.000004 0.000001 -0.000003 0.000517 0Cu 1dxz -0.000003 0.000008 -0.000001 -0.000005 -0.000004 0.000672 0Cu 1dyz -0.000000 -0.000000 -0.000003 -0.000003 -0.000000 0.000126 0Cu 1dx2y2 0.000002 0.000001 -0.000002 -0.000006 0.000007 -0.000980 0Cu 1dxy -0.000004 0.000005 0.000005 0.000005 0.000002 -0.000404 0Cu 2dz2 -0.000015 0.000008 -0.000014 -0.000007 -0.000011 0.000277 0Cu 2dxz 0.000015 -0.000034 0.000005 0.000021 -0.000011 0.000360 0Cu 2dyz 0.000008 0.000006 0.000020 0.000009 -0.000005 0.000059 0Cu 2dx2y2 -0.000008 -0.000003 0.000010 0.000026 0.000015 -0.000528 0Cu 2dxy 0.000019 -0.000021 -0.000018 -0.000023 0.000013 -0.000204 0Cu 3dz2 -0.000032 -0.000069 -0.000004 0.000050 0.000199 -0.000288 0Cu 3dxz -0.000041 0.000085 0.000019 -0.000076 0.000246 -0.000420 0Cu 3dyz -0.000181 -0.000145 -0.000202 0.000098 0.000062 -0.000062 0Cu 3dx2y2 0.000033 0.000011 -0.000068 -0.000038 -0.000362 0.000634 0Cu 3dxy -0.000096 0.000014 -0.000029 0.000110 -0.000180 0.000213 0Cu 4pz -0.000096 0.000132 -0.000088 -0.000073 -0.000640 0.000125 0Cu 4px -0.000043 -0.000028 -0.000012 -0.000106 0.002041 -0.000850 0Cu 4py -0.000134 0.000061 0.000163 0.000036 0.000484 -0.000513 0Cu 4dz2 0.000391 0.000433 0.000563 -0.000414 0.000241 0.000077 0Cu 4dxz -0.000222 0.000014 0.000014 0.000037 0.000340 -0.000099 0Cu 4dyz 0.001165 0.001124 0.001130 -0.001226 0.000061 0.000105 0Cu 4dx2y2 0.000381 0.000130 -0.000031 -0.000273 -0.000562 -0.000188 0Cu 4dxy 0.000495 0.000519 0.000400 -0.000464 -0.000284 -0.000814 0Cu 1f0 0.000000 -0.000001 -0.000000 -0.000000 0.000004 -0.000055 0Cu 1f+1 -0.000000 -0.000000 -0.000001 -0.000000 -0.000004 0.000030 0Cu 1f-1 -0.000000 0.000000 0.000001 0.000001 -0.000001 0.000003 0Cu 1f+2 0.000001 -0.000001 0.000000 0.000000 -0.000006 0.000072 0Cu 1f-2 0.000000 -0.000000 0.000001 0.000000 -0.000002 0.000029 0Cu 1f+3 -0.000000 -0.000000 0.000000 -0.000000 -0.000007 0.000076 0Cu 1f-3 -0.000001 0.000001 0.000000 -0.000000 -0.000004 0.000041 1Cu 1s 0.000000 -0.000000 -0.000000 -0.000000 0.120381 -0.000198 1Cu 2s -0.000000 -0.000001 -0.000000 -0.000001 -0.462926 0.000697 1Cu 3s 0.000002 -0.000004 -0.000005 -0.000003 0.659284 -0.001211 1Cu 4s 0.000014 0.000030 -0.000005 0.000026 0.451819 -0.000202 1Cu 5s -0.000546 -0.000618 0.000468 -0.000581 0.018595 -0.002725 1Cu 6s -0.000043 0.000091 0.000056 0.000017 0.000236 0.000069 1Cu 1pz -0.000002 0.000005 -0.000002 -0.000001 0.000078 0.000005 1Cu 1px -0.000003 -0.000001 0.000002 -0.000003 -0.000194 -0.000015 1Cu 1py -0.000002 0.000001 0.000004 0.000003 -0.000010 -0.000003 1Cu 2pz 0.000010 -0.000023 0.000007 0.000004 -0.000204 -0.000009 1Cu 2px 0.000017 0.000006 -0.000009 0.000017 0.000531 0.000026 1Cu 2py 0.000009 -0.000004 -0.000020 -0.000014 0.000045 0.000005 1Cu 3pz -0.000028 0.000069 -0.000020 -0.000011 0.000047 -0.000038 1Cu 3px -0.000050 -0.000017 0.000026 -0.000048 -0.000251 0.000121 1Cu 3py -0.000026 0.000012 0.000057 0.000041 -0.000110 0.000027 1Cu 1dz2 -0.000001 0.000004 -0.000001 -0.000003 0.002438 -0.000008 1Cu 1dxz 0.000008 -0.000004 0.000005 0.000002 0.003232 -0.000011 1Cu 1dyz -0.000000 -0.000001 0.000003 0.000004 0.000646 -0.000002 1Cu 1dx2y2 0.000001 0.000002 0.000006 0.000002 -0.004804 0.000017 1Cu 1dxy 0.000005 -0.000004 -0.000005 -0.000005 -0.002005 0.000006 1Cu 2dz2 0.000007 -0.000016 0.000006 0.000014 0.000979 -0.000008 1Cu 2dxz -0.000034 0.000017 -0.000021 -0.000006 0.001294 -0.000006 1Cu 2dyz 0.000005 0.000006 -0.000009 -0.000020 0.000253 -0.000004 1Cu 2dx2y2 -0.000004 -0.000007 -0.000026 -0.000011 -0.001918 0.000008 1Cu 2dxy -0.000021 0.000021 0.000022 0.000019 -0.000787 0.000010 1Cu 3dz2 -0.000068 -0.000023 -0.000051 0.000004 -0.000640 0.000183 1Cu 3dxz 0.000085 -0.000048 0.000076 -0.000016 -0.000886 0.000223 1Cu 3dyz -0.000143 -0.000163 -0.000101 0.000198 -0.000163 0.000058 1Cu 3dx2y2 0.000012 0.000032 0.000037 0.000069 0.001318 -0.000328 1Cu 3dxy 0.000014 -0.000096 -0.000110 0.000025 0.000504 -0.000164 1Cu 4pz -0.000103 0.000072 -0.000067 -0.000084 -0.000038 0.000643 1Cu 4px 0.000041 0.000039 -0.000099 -0.000015 0.000606 -0.002037 1Cu 4py -0.000035 0.000117 0.000026 0.000158 0.000458 -0.000465 1Cu 4dz2 0.000470 0.000385 0.000431 -0.000554 -0.000248 0.000151 1Cu 4dxz 0.000017 -0.000214 -0.000039 -0.000015 -0.000606 0.000217 1Cu 4dyz 0.001198 0.001129 0.001255 -0.001103 0.000069 0.000039 1Cu 4dx2y2 0.000130 0.000367 0.000276 0.000032 0.000596 -0.000381 1Cu 4dxy 0.000538 0.000473 0.000479 -0.000390 -0.000496 -0.000222 1Cu 1f0 0.000001 -0.000001 0.000000 -0.000000 0.000064 -0.000004 1Cu 1f+1 0.000000 0.000000 -0.000000 -0.000001 -0.000039 0.000004 1Cu 1f-1 -0.000000 0.000000 0.000001 0.000001 -0.000007 0.000001 1Cu 1f+2 0.000001 -0.000001 0.000000 0.000000 -0.000086 0.000005 1Cu 1f-2 0.000000 -0.000000 0.000000 0.000001 -0.000035 0.000002 1Cu 1f+3 0.000000 0.000000 -0.000000 -0.000000 -0.000091 0.000006 1Cu 1f-3 -0.000000 0.000001 -0.000000 0.000000 -0.000051 0.000004 2C 1s 0.012615 0.467370 -0.000274 0.000269 -0.000000 -0.000000 2C 2s 0.016437 0.609113 -0.000360 0.000354 -0.000003 -0.000004 2C 3s 0.000905 0.030790 0.000032 -0.000086 -0.000282 -0.000284 2C 4s -0.000763 -0.012965 -0.000311 0.000583 0.001805 0.001874 2C 5s -0.001899 0.021696 -0.002641 0.002765 -0.003724 -0.002280 2C 1pz 0.000022 0.000360 0.000012 -0.000017 -0.000015 -0.000021 2C 1px 0.000004 0.000044 0.000003 -0.000004 -0.000011 0.000007 2C 1py 0.000016 0.000296 0.000003 -0.000010 -0.000009 -0.000009 2C 2pz -0.000173 0.000328 -0.000166 0.000285 0.000881 0.000879 2C 2px -0.000031 -0.000004 -0.000026 0.000054 0.000135 0.000208 2C 2py -0.000130 0.000440 -0.000118 0.000174 0.000518 0.000576 2C 3pz -0.000558 0.000991 -0.000620 0.000635 -0.000672 -0.000312 2C 3px -0.000124 0.000077 -0.000127 0.000121 -0.000074 0.000040 2C 3py -0.000366 0.001088 -0.000347 0.000477 -0.000557 -0.000404 2C 1dz2 -0.000002 -0.000010 0.000003 0.000005 0.000018 0.000011 2C 1dxz -0.000001 -0.000039 0.000001 0.000002 0.000002 0.000015 2C 1dyz -0.000005 0.000048 -0.000008 0.000006 0.000022 0.000028 2C 1dx2y2 0.000003 0.000033 0.000006 -0.000002 -0.000009 -0.000005 2C 1dxy -0.000000 0.000027 0.000000 0.000001 0.000001 0.000011 2C 2dz2 -0.000036 0.000057 -0.000042 0.000051 0.000205 0.000238 2C 2dxz -0.000034 0.000189 -0.000028 0.000034 0.000090 0.000076 2C 2dyz -0.000022 -0.000151 -0.000013 0.000058 0.000313 0.000304 2C 2dx2y2 0.000022 -0.000225 0.000012 -0.000027 -0.000067 -0.000063 2C 2dxy -0.000001 -0.000131 0.000001 0.000011 0.000116 0.000043 2C 1f0 0.000003 0.000269 -0.000002 0.000008 0.000006 0.000012 2C 1f+1 -0.000007 0.000007 -0.000005 0.000010 0.000010 0.000010 2C 1f-1 0.000016 0.000683 -0.000000 0.000008 0.000054 0.000054 2C 1f+2 -0.000003 -0.000205 0.000003 -0.000005 -0.000021 -0.000022 2C 1f-2 0.000019 0.000797 0.000000 0.000006 0.000021 0.000025 2C 1f+3 -0.000014 -0.000577 0.000000 -0.000003 0.000004 0.000009 2C 1f-3 0.000011 0.000551 -0.000003 0.000007 0.000000 0.000005 3C 1s -0.000298 -0.000263 -0.467500 -0.006015 -0.000000 -0.000000 3C 2s -0.000386 -0.000340 -0.609284 -0.007844 -0.000004 -0.000004 3C 3s -0.000077 -0.000123 -0.030804 -0.000320 -0.000283 -0.000281 3C 4s 0.000362 0.000609 0.012976 -0.000257 0.001812 0.001867 3C 5s 0.002617 0.002690 -0.021710 -0.002760 -0.002620 -0.003541 3C 1pz -0.000004 -0.000010 -0.000267 0.000004 -0.000008 -0.000009 3C 1px -0.000003 -0.000007 -0.000166 0.000002 -0.000013 0.000004 3C 1py 0.000013 0.000017 0.000343 -0.000008 0.000019 0.000017 3C 2pz 0.000117 0.000156 -0.000398 -0.000134 0.000492 0.000470 3C 2px 0.000063 0.000112 -0.000242 -0.000082 0.000271 0.000361 3C 2py -0.000172 -0.000291 0.000300 0.000191 -0.000882 -0.000884 3C 3pz 0.000300 0.000411 -0.000984 -0.000371 -0.000362 -0.000481 3C 3px 0.000232 0.000273 -0.000553 -0.000219 -0.000259 -0.000316 3C 3py -0.000617 -0.000610 0.000938 0.000592 0.000407 0.000573 3C 1dz2 0.000005 -0.000001 0.000020 0.000000 -0.000003 -0.000008 3C 1dxz 0.000005 0.000002 0.000014 -0.000002 0.000006 0.000010 3C 1dyz -0.000007 -0.000005 0.000057 0.000006 -0.000022 -0.000019 3C 1dx2y2 0.000000 -0.000006 -0.000041 0.000001 -0.000017 -0.000011 3C 1dxy -0.000003 -0.000004 0.000003 0.000004 -0.000008 -0.000024 3C 2dz2 -0.000015 -0.000013 -0.000170 -0.000004 -0.000110 -0.000077 3C 2dxz 0.000012 0.000026 -0.000097 -0.000020 0.000107 0.000067 3C 2dyz -0.000009 -0.000053 -0.000186 0.000012 -0.000276 -0.000295 3C 2dx2y2 -0.000048 -0.000056 0.000246 0.000060 -0.000162 -0.000222 3C 2dxy -0.000019 -0.000044 -0.000003 0.000019 -0.000176 -0.000161 3C 1f0 0.000002 -0.000001 0.000200 0.000002 -0.000029 -0.000037 3C 1f+1 0.000002 0.000005 -0.000712 -0.000013 0.000000 -0.000000 3C 1f-1 -0.000001 0.000005 -0.000341 -0.000006 -0.000001 0.000000 3C 1f+2 0.000000 -0.000007 0.000920 0.000015 -0.000038 -0.000037 3C 1f-2 -0.000003 -0.000006 0.000154 0.000005 -0.000025 -0.000028 3C 1f+3 0.000004 0.000011 -0.000559 -0.000012 0.000029 0.000028 3C 1f-3 -0.000005 -0.000009 -0.000091 0.000006 -0.000008 -0.000012 4C 1s -0.000011 -0.000388 0.000000 -0.000000 0.000001 0.000001 4C 2s -0.000011 -0.000436 0.000002 -0.000008 -0.000034 -0.000028 4C 3s 0.000174 0.000064 0.000123 -0.000003 0.001057 0.001006 4C 4s -0.001057 0.001332 -0.000813 0.000307 -0.004312 -0.004195 4C 5s -0.001757 -0.010457 -0.001960 0.001775 0.000723 0.000130 4C 1pz 0.000006 -0.000281 0.000010 -0.000003 0.000015 -0.000017 4C 1px 0.000004 -0.000050 0.000003 -0.000000 -0.000036 0.000023 4C 1py 0.000004 -0.000191 0.000006 -0.000011 -0.000004 0.000011 4C 2pz -0.000323 0.002702 -0.000319 0.000285 0.000129 0.000507 4C 2px -0.000118 0.000417 -0.000088 0.000077 0.000609 -0.000368 4C 2py -0.000234 0.001845 -0.000206 0.000266 0.000286 0.000085 4C 3pz -0.003017 -0.000898 -0.003112 0.003315 -0.002237 -0.000760 4C 3px -0.000493 -0.000442 -0.000537 0.000606 -0.000239 -0.000887 4C 3py -0.002000 -0.000516 -0.002290 0.002138 -0.001291 -0.000691 4C 1dz2 0.000000 -0.000082 -0.000006 -0.000001 0.000046 0.000051 4C 1dxz -0.000000 -0.000048 -0.000005 0.000006 0.000039 0.000021 4C 1dyz 0.000001 -0.000123 0.000007 -0.000003 0.000050 0.000049 4C 1dx2y2 -0.000003 0.000055 -0.000003 -0.000013 -0.000054 -0.000058 4C 1dxy -0.000001 -0.000018 0.000002 -0.000007 -0.000004 -0.000015 4C 2dz2 0.000080 -0.001724 0.000128 -0.000142 -0.000245 -0.000260 4C 2dxz 0.000125 -0.001257 0.000166 -0.000160 0.000142 0.000196 4C 2dyz -0.000059 -0.001692 -0.000031 -0.000062 -0.000669 -0.000682 4C 2dx2y2 -0.000220 0.001580 -0.000220 0.000257 -0.000262 -0.000235 4C 2dxy -0.000132 0.000176 -0.000124 0.000111 -0.000352 -0.000298 4C 1f0 0.000013 0.000086 0.000011 -0.000005 0.000092 0.000023 4C 1f+1 0.000034 0.000083 0.000025 -0.000017 0.000064 0.000134 4C 1f-1 0.000006 0.000620 -0.000008 0.000018 0.000024 0.000044 4C 1f+2 -0.000023 -0.000240 -0.000012 0.000004 -0.000139 -0.000055 4C 1f-2 0.000001 0.000194 -0.000001 0.000008 -0.000017 0.000022 4C 1f+3 -0.000001 0.000135 -0.000009 0.000004 -0.000075 0.000033 4C 1f-3 0.000029 -0.000057 0.000028 -0.000017 0.000039 0.000119 5C 1s 0.000000 0.000000 0.000389 0.000005 0.000001 0.000001 5C 2s -0.000002 -0.000007 0.000437 0.000007 -0.000033 -0.000029 5C 3s -0.000113 0.000011 -0.000072 0.000162 0.001054 0.001036 5C 4s 0.000775 0.000235 -0.001276 -0.001063 -0.004421 -0.004244 5C 5s 0.002026 0.001769 0.010567 -0.001350 0.000193 0.000324 5C 1pz -0.000004 -0.000010 0.000169 0.000009 0.000012 -0.000005 5C 1px -0.000002 -0.000003 0.000113 0.000005 -0.000037 0.000028 5C 1py 0.000011 0.000003 -0.000276 -0.000018 -0.000015 0.000012 5C 2pz 0.000180 0.000236 -0.001613 -0.000269 -0.000024 0.000328 5C 2px 0.000102 0.000113 -0.001189 -0.000144 0.000681 -0.000383 5C 2py -0.000330 -0.000286 0.002615 0.000445 -0.000138 -0.000454 5C 3pz 0.002073 0.001870 0.000566 -0.001736 -0.000905 -0.000940 5C 3px 0.001298 0.001206 -0.000056 -0.001244 -0.000159 -0.001303 5C 3py -0.003114 -0.003230 -0.001130 0.002911 0.001556 0.001793 5C 1dz2 -0.000003 0.000012 -0.000009 0.000001 0.000008 0.000024 5C 1dxz -0.000002 0.000008 0.000051 0.000004 0.000047 0.000043 5C 1dyz 0.000008 0.000004 -0.000108 -0.000004 -0.000034 -0.000043 5C 1dx2y2 -0.000007 -0.000007 -0.000094 -0.000004 -0.000060 -0.000070 5C 1dxy -0.000000 -0.000002 -0.000068 -0.000003 -0.000042 -0.000029 5C 2dz2 -0.000113 -0.000121 0.000194 0.000141 0.000398 0.000349 5C 2dxz -0.000144 -0.000171 0.001264 0.000189 0.000046 0.000072 5C 2dyz -0.000094 0.000001 -0.001201 0.000066 0.000717 0.000768 5C 2dx2y2 0.000244 0.000251 -0.002201 -0.000274 -0.000045 -0.000049 5C 2dxy 0.000091 0.000120 -0.001405 -0.000119 0.000205 0.000200 5C 1f0 -0.000022 -0.000020 0.000411 0.000030 0.000067 -0.000004 5C 1f+1 -0.000021 -0.000011 0.000095 0.000023 0.000029 0.000102 5C 1f-1 -0.000004 -0.000002 0.000065 0.000001 -0.000011 -0.000000 5C 1f+2 -0.000002 -0.000013 0.000393 0.000011 -0.000072 0.000018 5C 1f-2 0.000011 0.000002 0.000306 -0.000010 -0.000096 -0.000065 5C 1f+3 -0.000016 -0.000004 -0.000274 0.000012 0.000027 0.000151 5C 1f-3 0.000021 0.000014 0.000106 -0.000026 -0.000131 -0.000072 6C 1s 0.000000 0.000000 0.000005 -0.000389 0.000001 0.000001 6C 2s -0.000007 -0.000002 0.000005 -0.000438 -0.000033 -0.000029 6C 3s 0.000004 -0.000114 -0.000164 0.000069 0.001073 0.001008 6C 4s 0.000279 0.000763 0.001029 0.001299 -0.004443 -0.004159 6C 5s 0.001863 0.001932 0.001621 -0.010524 0.000574 -0.000052 6C 1pz 0.000010 0.000004 0.000005 0.000169 0.000004 -0.000003 6C 1px 0.000003 0.000002 0.000002 0.000113 -0.000042 0.000029 6C 1py -0.000004 -0.000011 -0.000011 -0.000276 -0.000007 0.000004 6C 2pz -0.000247 -0.000172 -0.000227 -0.001625 -0.000324 -0.000077 6C 2px -0.000108 -0.000084 -0.000114 -0.001182 0.000534 -0.000552 6C 2py 0.000304 0.000316 0.000377 0.002627 0.000416 0.000251 6C 3pz -0.001975 -0.001974 -0.001745 0.000515 0.001215 0.000839 6C 3px -0.001265 -0.001241 -0.001250 -0.000049 0.001100 -0.000266 6C 3py 0.003383 0.002946 0.002934 -0.001058 -0.002118 -0.001362 6C 1dz2 0.000012 -0.000003 -0.000001 0.000009 0.000020 0.000007 6C 1dxz 0.000007 -0.000002 -0.000002 -0.000051 0.000045 0.000052 6C 1dyz 0.000005 0.000007 0.000001 0.000108 -0.000041 -0.000031 6C 1dx2y2 -0.000008 -0.000007 0.000002 0.000094 -0.000065 -0.000056 6C 1dxy -0.000001 -0.000000 0.000002 0.000069 -0.000036 -0.000048 6C 2dz2 -0.000126 -0.000104 -0.000136 -0.000198 0.000371 0.000411 6C 2dxz -0.000178 -0.000137 -0.000155 -0.001267 0.000052 -0.000003 6C 2dyz -0.000006 -0.000096 -0.000097 0.001198 0.000734 0.000699 6C 2dx2y2 0.000261 0.000228 0.000217 0.002205 -0.000091 -0.000064 6C 2dxy 0.000128 0.000088 0.000084 0.001413 0.000235 0.000275 6C 1f0 0.000022 0.000021 0.000019 0.000412 0.000015 -0.000059 6C 1f+1 0.000011 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-0.000004 -0.000005 -0.000003 0.000003 -0.000065 -0.000002 35O 1dx2y2 -0.000008 -0.000003 -0.000004 0.000002 0.000019 -0.000000 35O 1dxy 0.000004 -0.000003 -0.000001 -0.000002 -0.000021 0.000008 35O 2dz2 0.000031 -0.000019 -0.000011 0.000023 0.000146 -0.000013 35O 2dxz -0.000274 0.000013 0.000009 -0.000001 0.000188 -0.000079 35O 2dyz -0.000065 0.000029 0.000017 -0.000018 0.000468 0.000006 35O 2dx2y2 0.000040 0.000042 0.000028 -0.000036 -0.000041 0.000079 35O 2dxy -0.000083 0.000052 0.000025 -0.000020 0.000243 0.000010 35O 1f0 0.000002 -0.000002 -0.000004 0.000000 -0.000018 0.000006 35O 1f+1 -0.000026 -0.000003 0.000000 0.000003 -0.000054 -0.000008 35O 1f-1 0.000006 -0.000006 -0.000003 0.000002 -0.000136 -0.000001 35O 1f+2 -0.000000 0.000002 0.000001 -0.000002 0.000087 -0.000006 35O 1f-2 -0.000009 0.000000 0.000000 -0.000001 -0.000049 -0.000005 35O 1f+3 0.000007 -0.000002 -0.000001 0.000002 -0.000027 -0.000010 35O 1f-3 -0.000015 -0.000004 -0.000001 0.000002 -0.000037 -0.000006 30 31 32 33 34 35 -2.85154 -2.85129 -2.80619 -2.79914 -2.79890 -2.79351 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000000 -0.000000 -0.000046 -0.000004 0.000006 0.000040 0Cu 2s -0.000000 0.000001 0.000222 0.000013 -0.000027 -0.000254 0Cu 3s -0.000001 -0.000001 -0.000185 -0.000028 0.000026 0.000028 0Cu 4s 0.000002 -0.000000 -0.000600 -0.000002 0.000055 0.000695 0Cu 5s 0.000000 -0.000144 -0.000227 -0.000028 -0.000131 0.000363 0Cu 6s -0.000011 0.000028 -0.000514 0.000015 -0.000054 -0.001369 0Cu 1pz -0.000298 -0.000012 -0.005723 -0.362415 0.051785 0.114736 0Cu 1px -0.000091 0.000071 0.017838 -0.121981 -0.056046 -0.358928 0Cu 1py -0.000008 -0.000304 0.003782 0.031726 0.376047 -0.069286 0Cu 2pz 0.000705 0.000027 0.013180 0.835326 -0.119360 -0.264355 0Cu 2px 0.000216 -0.000167 -0.041080 0.281155 0.129176 0.826997 0Cu 2py 0.000020 0.000718 -0.008710 -0.073124 -0.866756 0.159641 0Cu 3pz 0.000051 0.000003 0.003716 0.238356 -0.034060 -0.075669 0Cu 3px 0.000010 -0.000024 -0.011564 0.080205 0.036888 0.236646 0Cu 3py 0.000003 0.000052 -0.002444 -0.020865 -0.247280 0.045668 0Cu 1dz2 0.000013 -0.000000 -0.000037 0.000086 0.000001 0.000031 0Cu 1dxz -0.000022 -0.000003 -0.000050 -0.000140 0.000034 0.000072 0Cu 1dyz -0.000006 0.000008 -0.000010 -0.000034 -0.000062 0.000012 0Cu 1dx2y2 -0.000008 0.000010 0.000074 -0.000053 -0.000041 -0.000083 0Cu 1dxy -0.000003 -0.000023 0.000030 0.000008 0.000153 -0.000018 0Cu 2dz2 -0.000048 0.000000 0.000037 -0.000097 0.000025 0.000030 0Cu 2dxz 0.000079 0.000011 0.000048 0.000156 -0.000036 0.000099 0Cu 2dyz 0.000023 -0.000029 0.000008 0.000035 0.000064 0.000012 0Cu 2dx2y2 0.000028 -0.000038 -0.000077 0.000083 0.000055 -0.000105 0Cu 2dxy 0.000012 0.000086 -0.000032 0.000008 -0.000180 -0.000010 0Cu 3dz2 0.000120 -0.000003 -0.000343 0.000029 0.000002 0.000334 0Cu 3dxz -0.000209 -0.000034 -0.000459 -0.000038 0.000031 0.000417 0Cu 3dyz -0.000085 0.000077 -0.000086 0.000030 -0.000010 0.000091 0Cu 3dx2y2 -0.000078 0.000108 0.000695 -0.000017 -0.000053 -0.000614 0Cu 3dxy -0.000041 -0.000229 0.000285 0.000022 0.000052 -0.000239 0Cu 4pz 0.000760 0.000026 0.000259 0.006550 -0.000890 -0.001908 0Cu 4px 0.000268 -0.000074 -0.000916 0.002278 0.000882 0.006278 0Cu 4py -0.000015 0.000774 -0.000235 -0.000625 -0.006860 0.001284 0Cu 4dz2 0.000170 -0.000033 -0.000124 0.000024 0.000027 0.000158 0Cu 4dxz -0.000298 -0.000089 -0.000145 -0.000466 0.000229 0.000157 0Cu 4dyz -0.000154 0.000086 -0.000012 -0.001123 -0.000109 0.000035 0Cu 4dx2y2 -0.000139 0.000158 0.000196 -0.000302 -0.000240 -0.000156 0Cu 4dxy -0.000044 -0.000314 0.000060 -0.000334 0.000679 0.000081 0Cu 1f0 -0.000000 0.000000 0.000018 0.001515 0.001285 -0.000513 0Cu 1f+1 -0.000000 0.000000 -0.000015 0.001072 0.000101 0.000450 0Cu 1f-1 0.000000 0.000000 -0.000003 -0.001498 0.001827 0.000110 0Cu 1f+2 -0.000000 0.000000 -0.000021 0.001337 0.000895 0.000662 0Cu 1f-2 -0.000000 0.000000 -0.000008 -0.000169 0.001005 0.000274 0Cu 1f+3 0.000000 0.000000 -0.000026 -0.000646 0.000112 0.000773 0Cu 1f-3 -0.000000 -0.000000 -0.000018 0.000248 -0.000998 0.000524 1Cu 1s 0.000005 0.000007 -0.000035 -0.000000 -0.000000 0.000042 1Cu 2s -0.000020 -0.000037 0.000247 0.000000 0.000002 -0.000194 1Cu 3s 0.000032 0.000019 0.000033 0.000001 -0.000001 0.000191 1Cu 4s 0.000018 0.000092 -0.000719 -0.000003 -0.000006 0.000510 1Cu 5s -0.000008 -0.000250 -0.000766 -0.000002 0.000026 0.000266 1Cu 6s 0.000002 0.000249 0.001519 0.000017 -0.000002 0.000675 1Cu 1pz -0.367007 -0.011297 0.115156 0.000304 -0.000146 0.005855 1Cu 1px -0.115605 0.072036 -0.358721 0.000154 0.000362 -0.018246 1Cu 1py -0.011063 -0.377979 -0.071816 -0.000020 -0.000269 -0.003670 1Cu 2pz 0.845982 0.026040 -0.265378 -0.000691 0.000334 -0.013500 1Cu 2px 0.266485 -0.166045 0.826687 -0.000350 -0.000832 0.042068 1Cu 2py 0.025503 0.871287 0.165505 0.000046 0.000609 0.008460 1Cu 3pz 0.237952 0.007334 -0.075506 -0.000291 0.000112 -0.003902 1Cu 3px 0.074927 -0.046733 0.235135 -0.000136 -0.000253 0.012168 1Cu 3py 0.007172 0.245010 0.047057 0.000024 0.000270 0.002456 1Cu 1dz2 -0.000065 0.000008 -0.000098 -0.000011 0.000001 0.000032 1Cu 1dxz 0.000088 0.000006 -0.000167 0.000017 -0.000005 0.000041 1Cu 1dyz -0.000016 -0.000039 -0.000030 0.000005 0.000006 0.000008 1Cu 1dx2y2 0.000024 -0.000021 0.000220 0.000007 0.000008 -0.000064 1Cu 1dxy -0.000009 0.000097 0.000066 0.000000 -0.000019 -0.000028 1Cu 2dz2 0.000101 0.000012 -0.000023 0.000032 -0.000004 -0.000045 1Cu 2dxz -0.000168 -0.000018 -0.000091 -0.000051 0.000015 -0.000064 1Cu 2dyz -0.000029 0.000071 -0.000009 -0.000017 -0.000017 -0.000011 1Cu 2dx2y2 -0.000077 0.000069 0.000092 -0.000022 -0.000024 0.000095 1Cu 2dxy -0.000028 -0.000183 0.000005 -0.000001 0.000057 0.000036 1Cu 3dz2 0.000058 0.000016 -0.000348 -0.000054 0.000002 0.000309 1Cu 3dxz -0.000082 0.000021 -0.000438 0.000091 -0.000034 0.000416 1Cu 3dyz -0.000053 0.000038 -0.000096 0.000051 0.000031 0.000081 1Cu 3dx2y2 -0.000039 -0.000010 0.000643 0.000047 0.000055 -0.000631 1Cu 3dxy -0.000022 -0.000109 0.000257 0.000012 -0.000104 -0.000257 1Cu 4pz 0.003381 0.000037 -0.001743 0.000427 -0.000085 0.000052 1Cu 4px 0.001164 -0.000576 0.005758 0.000167 0.000059 -0.000243 1Cu 4py 0.000091 0.003591 0.001227 -0.000065 -0.000429 -0.000098 1Cu 4dz2 0.000324 0.000008 -0.000159 -0.000103 0.000003 0.000057 1Cu 4dxz 0.000174 0.000046 -0.000168 0.000165 -0.000067 0.000050 1Cu 4dyz 0.001564 -0.000177 -0.000040 0.000128 0.000043 0.000001 1Cu 4dx2y2 0.000212 0.000064 0.000176 0.000113 0.000070 -0.000056 1Cu 4dxy 0.000592 0.000468 -0.000096 0.000018 -0.000205 -0.000028 1Cu 1f0 -0.000004 0.001004 -0.001000 -0.000001 0.000001 -0.000059 1Cu 1f+1 0.001277 0.000147 0.000839 -0.000002 -0.000001 0.000050 1Cu 1f-1 0.001524 0.001501 0.000173 0.000000 -0.000000 0.000010 1Cu 1f+2 -0.002198 0.000179 0.001253 0.000000 -0.000002 0.000074 1Cu 1f-2 -0.000408 0.001824 0.000523 0.000000 0.000000 0.000031 1Cu 1f+3 0.001102 -0.001302 0.001471 -0.000001 -0.000002 0.000087 1Cu 1f-3 0.000111 0.001384 0.000996 -0.000000 0.000001 0.000059 2C 1s -0.000000 -0.000000 0.000000 0.000001 -0.000001 -0.000000 2C 2s 0.000002 0.000003 0.000000 0.000006 -0.000005 -0.000000 2C 3s -0.000467 -0.000323 0.000209 -0.000407 0.000318 -0.000141 2C 4s 0.002599 0.001756 -0.001075 0.002111 -0.001612 0.000691 2C 5s -0.002585 -0.001073 -0.000369 -0.000952 0.000672 0.000348 2C 1pz -0.000054 -0.000046 0.000028 -0.000053 0.000053 -0.000021 2C 1px -0.000010 -0.000009 0.000007 -0.000019 0.000023 -0.000003 2C 1py -0.000037 -0.000017 0.000018 -0.000042 0.000019 -0.000012 2C 2pz 0.001401 0.001012 -0.000576 0.001104 -0.000969 0.000371 2C 2px 0.000264 0.000203 -0.000104 0.000277 -0.000269 0.000083 2C 2py 0.000923 0.000506 -0.000352 0.000797 -0.000450 0.000229 2C 3pz -0.000354 -0.000270 -0.000235 0.000050 0.000086 0.000228 2C 3px 0.000104 0.000087 -0.000142 -0.000093 0.000148 -0.000018 2C 3py -0.000426 0.000131 -0.000172 -0.000151 -0.000131 0.000116 2C 1dz2 0.000019 0.000019 -0.000006 0.000015 -0.000014 0.000006 2C 1dxz 0.000008 0.000003 -0.000004 0.000004 -0.000000 -0.000003 2C 1dyz 0.000030 0.000018 -0.000012 0.000021 -0.000017 0.000008 2C 1dx2y2 -0.000017 -0.000004 0.000002 -0.000012 0.000002 -0.000001 2C 1dxy 0.000004 0.000009 -0.000006 -0.000003 0.000001 -0.000001 2C 2dz2 0.000325 0.000221 -0.000134 0.000260 -0.000249 0.000123 2C 2dxz 0.000164 0.000121 -0.000104 0.000090 -0.000093 0.000013 2C 2dyz 0.000536 0.000350 -0.000209 0.000452 -0.000326 0.000158 2C 2dx2y2 -0.000108 -0.000069 0.000076 -0.000102 0.000046 -0.000031 2C 2dxy 0.000133 0.000087 -0.000092 0.000083 -0.000095 -0.000020 2C 1f0 0.000003 0.000011 0.000004 0.000022 -0.000027 0.000025 2C 1f+1 0.000034 0.000025 -0.000028 0.000001 -0.000010 -0.000006 2C 1f-1 0.000083 0.000053 -0.000040 0.000070 -0.000059 0.000036 2C 1f+2 -0.000040 -0.000024 0.000016 -0.000043 0.000022 -0.000022 2C 1f-2 0.000046 0.000034 -0.000035 0.000014 -0.000010 -0.000004 2C 1f+3 0.000013 0.000010 -0.000007 0.000003 0.000003 -0.000005 2C 1f-3 0.000008 0.000005 -0.000005 0.000013 -0.000005 0.000008 3C 1s -0.000000 0.000000 0.000000 0.000001 0.000001 -0.000000 3C 2s 0.000003 -0.000003 0.000000 0.000004 0.000006 0.000000 3C 3s -0.000308 0.000454 0.000198 -0.000333 -0.000423 -0.000168 3C 4s 0.001652 -0.002487 -0.001019 0.001730 0.002215 0.000827 3C 5s -0.000494 0.001521 -0.000295 -0.001274 -0.001294 0.000504 3C 1pz -0.000014 0.000033 0.000014 -0.000012 -0.000035 -0.000014 3C 1px -0.000009 0.000020 0.000011 -0.000024 -0.000031 -0.000007 3C 1py 0.000045 -0.000054 -0.000027 0.000055 0.000055 0.000024 3C 2pz 0.000411 -0.000783 -0.000309 0.000422 0.000723 0.000243 3C 2px 0.000253 -0.000462 -0.000195 0.000360 0.000515 0.000172 3C 2py -0.000947 0.001313 0.000550 -0.001062 -0.001175 -0.000425 3C 3pz 0.000130 0.000288 -0.000091 0.000072 -0.000165 0.000149 3C 3px 0.000290 -0.000084 -0.000170 -0.000049 -0.000126 0.000014 3C 3py 0.000142 -0.000098 0.000221 0.000260 0.000027 -0.000300 3C 1dz2 -0.000010 0.000002 0.000004 -0.000002 0.000004 -0.000001 3C 1dxz 0.000004 -0.000015 -0.000005 0.000000 0.000010 0.000000 3C 1dyz -0.000018 0.000026 0.000010 -0.000018 -0.000020 -0.000010 3C 1dx2y2 -0.000012 0.000018 0.000004 -0.000016 -0.000020 -0.000005 3C 1dxy -0.000006 0.000012 0.000009 -0.000006 -0.000008 -0.000002 3C 2dz2 -0.000096 0.000130 0.000075 -0.000140 -0.000088 -0.000004 3C 2dxz 0.000104 -0.000159 -0.000108 0.000100 0.000133 0.000019 3C 2dyz -0.000268 0.000420 0.000175 -0.000323 -0.000430 -0.000163 3C 2dx2y2 -0.000179 0.000266 0.000109 -0.000216 -0.000243 -0.000144 3C 2dxy -0.000210 0.000312 0.000155 -0.000218 -0.000261 -0.000070 3C 1f0 -0.000030 0.000043 0.000021 -0.000031 -0.000041 -0.000020 3C 1f+1 0.000003 -0.000003 -0.000002 -0.000001 0.000011 0.000008 3C 1f-1 0.000009 0.000001 -0.000005 -0.000000 -0.000015 -0.000008 3C 1f+2 -0.000029 0.000047 0.000017 -0.000050 -0.000059 -0.000039 3C 1f-2 -0.000036 0.000054 0.000034 -0.000021 -0.000036 -0.000010 3C 1f+3 0.000042 -0.000062 -0.000044 0.000030 0.000026 0.000004 3C 1f-3 -0.000010 0.000006 -0.000004 -0.000028 -0.000026 -0.000025 4C 1s 0.000010 0.000006 -0.000004 0.000009 -0.000007 0.000003 4C 2s -0.000010 -0.000007 -0.000014 -0.000008 0.000006 0.000013 4C 3s 0.000722 0.000487 -0.000172 0.000485 -0.000432 0.000091 4C 4s -0.003521 -0.002386 0.001558 -0.002417 0.002227 -0.001137 4C 5s -0.000223 0.000019 0.000505 0.000560 0.000123 -0.000468 4C 1pz -0.000086 -0.000060 0.000074 -0.000066 0.000059 -0.000036 4C 1px -0.000007 -0.000006 -0.000028 -0.000014 0.000012 -0.000046 4C 1py -0.000059 -0.000029 0.000035 -0.000060 0.000024 -0.000043 4C 2pz 0.001230 0.000798 -0.000535 0.001028 -0.000777 0.000399 4C 2px 0.000189 0.000073 -0.000147 0.000375 -0.000149 -0.000029 4C 2py 0.000762 0.000489 -0.000378 0.000747 -0.000486 0.000241 4C 3pz -0.001793 -0.000219 -0.000632 -0.000424 0.000297 0.000242 4C 3px -0.000350 -0.000106 0.000306 0.000285 -0.000193 0.000478 4C 3py -0.000858 -0.000626 -0.000235 0.000164 0.000450 0.000316 4C 1dz2 0.000046 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-0.000006 32O 2dx2y2 0.000055 -0.000066 -0.000566 -0.000003 0.000000 0.000042 32O 2dxy 0.000080 0.000158 -0.000188 0.000004 0.000004 0.000013 32O 1f0 -0.000008 0.000006 -0.000103 0.000001 -0.000001 -0.000002 32O 1f+1 -0.000029 -0.000004 0.000067 0.000001 0.000000 0.000001 32O 1f-1 -0.000001 0.000009 -0.000011 0.000001 -0.000001 -0.000001 32O 1f+2 0.000015 0.000003 0.000139 -0.000000 0.000001 0.000001 32O 1f-2 0.000006 -0.000019 0.000027 -0.000001 -0.000001 -0.000000 32O 1f+3 -0.000012 0.000014 0.000156 0.000000 0.000001 -0.000000 32O 1f-3 -0.000007 -0.000053 0.000072 0.000001 0.000000 0.000001 33O 1s -0.000001 -0.000001 -0.000002 -0.000234 0.000198 0.000023 33O 2s -0.000007 -0.000004 -0.000005 -0.000523 0.000444 0.000055 33O 3s 0.000051 0.000027 -0.000010 0.000170 -0.000151 -0.000089 33O 4s 0.000002 0.000032 0.000152 0.002091 -0.001761 0.000191 33O 5s -0.001445 -0.001181 -0.000427 -0.001821 0.001531 -0.000255 33O 1pz -0.000007 -0.000011 -0.000006 -0.000608 0.000553 0.000012 33O 1px -0.000038 -0.000029 -0.000024 -0.000071 0.000084 0.000054 33O 1py -0.000029 -0.000008 -0.000015 -0.000450 0.000329 0.000028 33O 2pz -0.000077 -0.000042 0.000009 -0.001179 0.001133 0.000246 33O 2px 0.000258 0.000183 0.000042 -0.000115 0.000185 0.000152 33O 2py 0.000088 0.000023 0.000032 -0.000978 0.000584 0.000215 33O 3pz -0.000061 -0.000025 -0.000417 0.000218 -0.000260 0.000348 33O 3px 0.000498 0.000390 0.000327 0.000609 -0.000373 -0.000210 33O 3py 0.000135 0.000168 -0.000133 0.000411 -0.000327 0.000168 33O 1dz2 -0.000011 0.000001 -0.000013 0.000139 -0.000095 -0.000018 33O 1dxz 0.000010 0.000012 0.000012 0.000042 -0.000021 0.000013 33O 1dyz 0.000013 0.000005 0.000004 0.000185 -0.000167 -0.000012 33O 1dx2y2 0.000003 0.000010 0.000011 -0.000054 0.000066 0.000005 33O 1dxy 0.000020 0.000013 0.000022 0.000022 -0.000021 0.000013 33O 2dz2 0.000064 0.000009 0.000074 0.000004 -0.000303 0.000132 33O 2dxz 0.000007 -0.000014 -0.000022 -0.000018 -0.000141 -0.000316 33O 2dyz -0.000050 -0.000017 0.000010 0.000339 -0.000146 -0.000046 33O 2dx2y2 -0.000074 -0.000078 -0.000075 -0.000197 -0.000068 0.000030 33O 2dxy -0.000102 -0.000070 -0.000088 0.000049 -0.000044 -0.000231 33O 1f0 0.000003 0.000010 0.000002 0.000017 0.000110 -0.000034 33O 1f+1 -0.000009 -0.000005 -0.000008 0.000028 0.000021 0.000044 33O 1f-1 0.000002 0.000002 -0.000001 -0.000102 0.000106 0.000002 33O 1f+2 -0.000011 -0.000002 -0.000003 0.000112 -0.000008 -0.000006 33O 1f-2 -0.000006 -0.000001 -0.000002 0.000023 0.000017 0.000075 33O 1f+3 -0.000010 -0.000006 -0.000006 0.000010 -0.000012 0.000031 33O 1f-3 -0.000009 -0.000008 -0.000010 -0.000024 -0.000017 -0.000012 34O 1s -0.000155 0.000230 -0.000023 -0.000001 -0.000001 -0.000000 34O 2s -0.000347 0.000513 -0.000054 -0.000002 -0.000002 -0.000001 34O 3s 0.000122 -0.000156 0.000084 0.000001 -0.000006 0.000023 34O 4s 0.001149 -0.001800 -0.000158 0.000136 0.000203 -0.000179 34O 5s -0.000483 0.000681 0.000470 -0.001008 -0.001308 0.000585 34O 1pz -0.000198 0.000353 -0.000030 -0.000015 -0.000022 0.000010 34O 1px -0.000169 0.000261 0.000037 0.000015 0.000017 -0.000014 34O 1py 0.000379 -0.000526 0.000039 0.000021 0.000023 -0.000012 34O 2pz -0.000342 0.000881 -0.000214 0.000070 0.000070 -0.000037 34O 2px -0.000381 0.000619 0.000020 -0.000121 -0.000135 0.000051 34O 2py 0.000956 -0.001118 0.000272 -0.000047 -0.000074 0.000045 34O 3pz 0.000202 0.000011 -0.000082 0.000179 0.000204 0.000025 34O 3px -0.000652 0.000313 -0.000151 -0.000302 -0.000326 0.000525 34O 3py 0.000183 -0.000059 0.000209 -0.000151 -0.000207 -0.000198 34O 1dz2 0.000004 0.000037 -0.000008 -0.000006 0.000003 0.000000 34O 1dxz 0.000054 -0.000069 0.000016 -0.000012 -0.000009 0.000018 34O 1dyz -0.000109 0.000141 -0.000001 -0.000011 -0.000019 0.000016 34O 1dx2y2 -0.000050 0.000107 0.000004 -0.000008 -0.000002 0.000003 34O 1dxy -0.000072 0.000111 -0.000025 0.000010 0.000013 -0.000022 34O 2dz2 -0.000277 -0.000086 0.000109 0.000036 0.000007 -0.000007 34O 2dxz 0.000003 -0.000201 -0.000127 0.000082 0.000064 -0.000099 34O 2dyz -0.000105 0.000406 -0.000175 0.000051 0.000082 -0.000062 34O 2dx2y2 -0.000305 0.000079 -0.000226 -0.000002 -0.000028 0.000009 34O 2dxy -0.000172 0.000216 0.000241 -0.000055 -0.000083 0.000114 34O 1f0 0.000054 -0.000060 0.000015 -0.000009 -0.000010 0.000010 34O 1f+1 0.000034 0.000033 -0.000008 -0.000003 0.000003 -0.000001 34O 1f-1 -0.000085 -0.000057 0.000034 0.000007 -0.000001 0.000003 34O 1f+2 0.000038 -0.000026 0.000060 0.000008 0.000009 0.000001 34O 1f-2 0.000020 -0.000102 -0.000028 0.000004 0.000001 -0.000010 34O 1f+3 -0.000077 0.000062 0.000020 0.000009 0.000008 -0.000001 34O 1f-3 0.000025 0.000038 0.000059 0.000008 0.000017 -0.000002 35O 1s -0.000225 -0.000151 -0.000022 -0.000001 0.000001 -0.000000 35O 2s -0.000497 -0.000335 -0.000050 -0.000001 0.000002 -0.000000 35O 3s 0.000099 0.000091 0.000064 -0.000015 0.000005 0.000013 35O 4s 0.001899 0.001191 -0.000115 0.000256 -0.000178 -0.000157 35O 5s -0.000242 -0.000293 0.000544 -0.001530 0.001166 0.000674 35O 1pz -0.000514 -0.000367 -0.000036 -0.000028 0.000025 0.000016 35O 1px -0.000127 -0.000103 0.000042 0.000023 -0.000018 -0.000018 35O 1py -0.000402 -0.000232 -0.000007 -0.000010 0.000005 0.000003 35O 2pz -0.001104 -0.000905 -0.000311 0.000096 -0.000067 -0.000054 35O 2px -0.000205 -0.000247 0.000088 -0.000141 0.000130 0.000077 35O 2py -0.000962 -0.000416 -0.000158 -0.000008 -0.000003 -0.000010 35O 3pz -0.000012 -0.000171 -0.000093 0.000359 -0.000263 0.000118 35O 3px 0.000333 -0.000283 -0.000020 -0.000367 0.000321 0.000502 35O 3py -0.000025 0.000010 -0.000113 0.000070 -0.000055 0.000282 35O 1dz2 0.000113 0.000045 -0.000003 0.000006 -0.000014 -0.000010 35O 1dxz 0.000064 0.000031 0.000023 -0.000022 0.000014 0.000028 35O 1dyz 0.000155 0.000122 0.000009 0.000011 -0.000005 -0.000005 35O 1dx2y2 -0.000051 -0.000051 -0.000005 0.000003 -0.000009 -0.000011 35O 1dxy 0.000037 0.000021 0.000015 -0.000007 0.000004 0.000009 35O 2dz2 0.000027 0.000364 0.000196 -0.000012 0.000037 0.000025 35O 2dxz 0.000044 0.000176 -0.000260 0.000129 -0.000084 -0.000140 35O 2dyz 0.000478 0.000142 0.000065 -0.000035 0.000018 0.000007 35O 2dx2y2 -0.000188 0.000081 -0.000035 -0.000048 0.000076 0.000078 35O 2dxy 0.000109 0.000103 -0.000213 0.000014 -0.000015 -0.000035 35O 1f0 0.000066 -0.000058 -0.000038 -0.000015 0.000005 0.000003 35O 1f+1 -0.000028 -0.000072 0.000037 0.000001 -0.000006 0.000005 35O 1f-1 -0.000082 -0.000080 -0.000050 0.000001 -0.000002 -0.000007 35O 1f+2 0.000082 -0.000033 0.000020 0.000009 -0.000012 -0.000008 35O 1f-2 -0.000060 -0.000068 0.000057 0.000009 -0.000008 0.000004 35O 1f+3 -0.000047 -0.000014 0.000020 0.000012 -0.000011 -0.000007 35O 1f-3 -0.000034 0.000023 -0.000015 0.000003 0.000002 -0.000003 36 37 38 39 40 41 -1.06061 -1.05447 -1.05417 -1.05034 -1.01235 -1.01216 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.002400 -0.000016 0.000005 -0.000036 0.000943 -0.000644 0Cu 2s 0.007828 0.000044 -0.000008 0.000116 -0.003170 0.002089 0Cu 3s -0.017602 -0.000130 0.000051 -0.000265 0.006757 -0.004748 0Cu 4s -0.014876 -0.000021 -0.000044 -0.000218 0.006909 -0.004053 0Cu 5s 0.053332 0.000078 -0.000031 0.001031 -0.022801 0.015362 0Cu 6s -0.000511 0.001289 -0.002300 -0.000024 -0.007746 0.005516 0Cu 1pz 0.000630 0.006726 0.002446 -0.000064 0.001130 -0.001086 0Cu 1px -0.002054 0.001545 0.002176 -0.000044 -0.003329 0.003064 0Cu 1py -0.000378 0.002900 -0.006750 -0.000043 -0.000427 0.000227 0Cu 2pz -0.001636 -0.017812 -0.006483 0.000173 -0.002970 0.002832 0Cu 2px 0.005338 -0.004101 -0.005757 0.000117 0.008779 -0.007996 0Cu 2py 0.000975 -0.007681 0.017884 0.000111 0.001175 -0.000610 0Cu 3pz -0.000346 -0.001330 -0.000449 -0.000014 -0.000494 0.000662 0Cu 3px 0.001134 -0.000230 -0.000472 0.000013 0.001213 -0.001819 0Cu 3py 0.000260 -0.000561 0.001270 0.000044 -0.000263 0.000015 0Cu 1dz2 0.002136 0.001641 0.000579 -0.004041 0.001546 -0.001692 0Cu 1dxz 0.002768 -0.002622 -0.000797 0.000622 0.002495 -0.002606 0Cu 1dyz 0.000668 -0.000155 -0.001045 -0.010194 0.000218 -0.000304 0Cu 1dx2y2 -0.004055 -0.000467 -0.001457 -0.001415 -0.003586 0.003773 0Cu 1dxy -0.001723 -0.001393 0.002760 -0.004028 -0.000644 0.000862 0Cu 2dz2 0.001349 0.001041 0.000369 -0.002741 0.000733 -0.001050 0Cu 2dxz 0.001760 -0.001636 -0.000504 0.000387 0.001203 -0.001545 0Cu 2dyz 0.000407 -0.000103 -0.000628 -0.006960 0.000105 -0.000220 0Cu 2dx2y2 -0.002580 -0.000294 -0.000898 -0.000970 -0.001721 0.002225 0Cu 2dxy -0.001041 -0.000860 0.001706 -0.002767 -0.000303 0.000602 0Cu 3dz2 0.002801 0.001662 0.000614 -0.004118 0.002209 -0.001768 0Cu 3dxz 0.003634 -0.002726 -0.000815 0.000732 0.003610 -0.003050 0Cu 3dyz 0.000883 -0.000112 -0.001160 -0.010400 0.000324 -0.000215 0Cu 3dx2y2 -0.005291 -0.000467 -0.001569 -0.001426 -0.005233 0.004499 0Cu 3dxy -0.002366 -0.001478 0.002960 -0.004052 -0.000993 0.000867 0Cu 4pz 0.001813 0.012411 0.004332 -0.000001 0.004715 -0.004746 0Cu 4px -0.006491 0.002497 0.004252 -0.000212 -0.011298 0.012190 0Cu 4py -0.001361 0.005260 -0.012219 -0.000331 0.001823 -0.000662 0Cu 4dz2 0.002675 0.001114 0.000489 -0.000080 -0.000989 -0.001317 0Cu 4dxz 0.003660 -0.000548 0.000238 0.000260 -0.002478 -0.001201 0Cu 4dyz 0.000607 0.002994 0.001565 -0.000030 -0.000283 -0.000053 0Cu 4dx2y2 -0.005786 0.000873 -0.000809 -0.000425 0.006253 -0.000306 0Cu 4dxy -0.002825 0.001427 0.000190 -0.000056 0.005792 -0.003568 0Cu 1f0 0.000072 -0.000028 -0.000293 -0.000062 -0.000115 0.000089 0Cu 1f+1 -0.000056 0.000053 -0.000025 0.000082 0.000079 -0.000064 0Cu 1f-1 -0.000007 0.000443 -0.000182 -0.000099 0.000009 -0.000016 0Cu 1f+2 -0.000083 -0.000295 -0.000258 -0.000063 0.000158 -0.000131 0Cu 1f-2 -0.000034 0.000099 -0.000292 0.000185 0.000038 -0.000035 0Cu 1f+3 -0.000102 0.000125 0.000203 -0.000016 0.000186 -0.000152 0Cu 1f-3 -0.000065 -0.000002 -0.000064 -0.000113 0.000067 -0.000052 1Cu 1s -0.002563 -0.000005 -0.000013 -0.000031 -0.000856 -0.000719 1Cu 2s 0.008260 0.000025 0.000033 0.000098 0.002858 0.002320 1Cu 3s -0.018985 -0.000022 -0.000110 -0.000232 -0.006181 -0.005331 1Cu 4s -0.015243 -0.000113 0.000005 -0.000174 -0.006230 -0.004556 1Cu 5s 0.056177 0.000414 0.000068 0.000889 0.020911 0.017440 1Cu 6s -0.000172 -0.001350 0.002399 0.000038 0.007109 0.006265 1Cu 1pz -0.000703 0.007071 0.002545 0.000028 0.001015 0.001192 1Cu 1px 0.002055 0.001643 0.002280 0.000060 -0.002989 -0.003374 1Cu 1py 0.000379 0.003057 -0.007072 -0.000052 -0.000416 -0.000285 1Cu 2pz 0.001831 -0.018811 -0.006776 -0.000077 -0.002675 -0.003116 1Cu 2px -0.005345 -0.004380 -0.006059 -0.000160 0.007901 0.008826 1Cu 2py -0.000978 -0.008133 0.018820 0.000142 0.001144 0.000766 1Cu 3pz 0.000351 -0.001043 -0.000342 0.000027 -0.000413 -0.000693 1Cu 3px -0.001120 -0.000170 -0.000382 -0.000019 0.000980 0.001879 1Cu 3py -0.000264 -0.000437 0.000981 -0.000026 -0.000255 -0.000027 1Cu 1dz2 0.002367 -0.001769 -0.000566 -0.005196 -0.001462 -0.001957 1Cu 1dxz 0.002986 0.002812 0.000854 0.000752 -0.002381 -0.003050 1Cu 1dyz 0.000783 0.000060 0.001233 -0.013090 -0.000212 -0.000351 1Cu 1dx2y2 -0.004418 0.000449 0.001554 -0.001780 0.003399 0.004385 1Cu 1dxy -0.001855 0.001413 -0.002902 -0.005211 0.000629 0.001019 1Cu 2dz2 0.001567 -0.001126 -0.000361 -0.003431 -0.000657 -0.001169 1Cu 2dxz 0.001996 0.001765 0.000543 0.000462 -0.001104 -0.001752 1Cu 2dyz 0.000498 0.000038 0.000757 -0.008688 -0.000094 -0.000244 1Cu 2dx2y2 -0.002954 0.000282 0.000966 -0.001190 0.001566 0.002506 1Cu 2dxy -0.001182 0.000875 -0.001800 -0.003476 0.000266 0.000670 1Cu 3dz2 0.002935 -0.001678 -0.000564 -0.004287 -0.002015 -0.001976 1Cu 3dxz 0.003743 0.002753 0.000821 0.000718 -0.003310 -0.003438 1Cu 3dyz 0.000939 0.000039 0.001271 -0.010750 -0.000299 -0.000235 1Cu 3dx2y2 -0.005493 0.000417 0.001566 -0.001457 0.004757 0.005024 1Cu 3dxy -0.002445 0.001420 -0.002937 -0.004231 0.000921 0.000984 1Cu 4pz -0.001938 0.012909 0.004490 -0.000105 0.004250 0.005246 1Cu 4px 0.006546 0.002660 0.004378 0.000263 -0.009955 -0.013195 1Cu 4py 0.001421 0.005454 -0.012708 0.000151 0.001710 0.000790 1Cu 4dz2 0.002824 -0.001225 -0.000517 0.000040 0.001145 -0.001169 1Cu 4dxz 0.003795 0.000727 -0.000274 0.000212 0.002563 -0.000950 1Cu 4dyz 0.000667 -0.003144 -0.001527 0.000364 0.000197 -0.000110 1Cu 4dx2y2 -0.006030 -0.000899 0.000943 -0.000333 -0.006226 -0.001007 1Cu 4dxy -0.002990 -0.001450 -0.000261 0.000126 -0.005404 -0.004147 1Cu 1f0 -0.000075 -0.000019 -0.000278 0.000062 -0.000109 -0.000105 1Cu 1f+1 0.000058 0.000062 -0.000019 -0.000086 0.000073 0.000073 1Cu 1f-1 0.000005 0.000428 -0.000174 0.000097 0.000006 0.000014 1Cu 1f+2 0.000092 -0.000288 -0.000246 0.000066 0.000147 0.000150 1Cu 1f-2 0.000036 0.000094 -0.000283 -0.000197 0.000034 0.000038 1Cu 1f+3 0.000106 0.000120 0.000202 0.000018 0.000173 0.000174 1Cu 1f-3 0.000069 0.000006 -0.000072 0.000118 0.000064 0.000062 2C 1s -0.004572 0.006489 -0.001424 0.004718 -0.000062 0.000238 2C 2s -0.009515 0.013514 -0.002958 0.009822 -0.000131 0.000506 2C 3s 0.014066 -0.019922 0.004293 -0.014701 0.000120 -0.000506 2C 4s 0.010911 -0.014855 0.003564 -0.009533 0.000567 -0.002613 2C 5s -0.017616 0.029190 -0.006937 -0.012077 -0.003990 0.000760 2C 1pz 0.007437 -0.010408 0.002286 -0.007537 0.000157 -0.000358 2C 1px 0.001316 -0.001809 0.000403 -0.001323 -0.000216 -0.000007 2C 1py 0.004846 -0.006864 0.001482 -0.004912 0.000023 -0.000228 2C 2pz 0.001991 -0.003620 0.001155 -0.001946 0.000487 -0.001666 2C 2px 0.000185 -0.000812 0.000381 -0.000195 -0.000080 -0.000302 2C 2py 0.001395 -0.001694 0.000031 -0.001343 0.000104 -0.000892 2C 3pz -0.002265 0.004804 -0.002127 -0.004307 -0.000580 0.000459 2C 3px 0.000164 0.001179 -0.000859 -0.001197 -0.001839 0.000280 2C 3py -0.003491 0.004072 0.001185 -0.001473 -0.000667 -0.000791 2C 1dz2 0.000314 -0.000422 0.000146 -0.000315 0.000023 -0.000047 2C 1dxz 0.000065 -0.000101 0.000031 -0.000060 -0.000023 0.000002 2C 1dyz 0.000549 -0.000743 0.000143 -0.000555 0.000009 -0.000040 2C 1dx2y2 -0.000084 0.000144 0.000025 0.000078 -0.000009 0.000018 2C 1dxy 0.000126 -0.000157 0.000055 -0.000130 -0.000027 0.000002 2C 2dz2 0.000154 -0.000287 -0.000058 0.000005 0.000234 -0.000385 2C 2dxz -0.000006 0.000269 -0.000101 0.000037 -0.000234 -0.000170 2C 2dyz -0.000179 -0.000445 0.000239 0.000427 0.000237 -0.000593 2C 2dx2y2 0.000253 -0.000593 0.000018 -0.000262 0.000021 0.000162 2C 2dxy 0.000088 -0.000400 0.000096 -0.000013 -0.000156 -0.000086 2C 1f0 -0.000076 0.000112 -0.000000 0.000083 0.000059 -0.000047 2C 1f+1 -0.000295 0.000417 -0.000063 0.000305 -0.000042 -0.000030 2C 1f-1 0.000200 -0.000286 0.000056 -0.000128 0.000038 -0.000070 2C 1f+2 0.000132 -0.000159 0.000044 -0.000165 -0.000034 0.000042 2C 1f-2 0.000140 -0.000205 0.000041 -0.000132 -0.000059 -0.000010 2C 1f+3 -0.000033 0.000059 -0.000009 0.000063 -0.000034 0.000018 2C 1f-3 -0.000161 0.000199 -0.000045 0.000145 0.000009 -0.000027 3C 1s -0.004440 0.001350 0.006509 -0.004847 0.000061 0.000245 3C 2s -0.009239 0.002802 0.013554 -0.010088 0.000125 0.000515 3C 3s 0.013686 -0.004090 -0.020000 0.015115 -0.000122 -0.000508 3C 4s 0.010507 -0.003233 -0.014824 0.009752 -0.000403 -0.002642 3C 5s -0.018266 0.005941 0.031190 0.010204 0.005586 -0.000411 3C 1pz 0.004236 -0.001259 -0.006191 0.004536 0.000004 -0.000196 3C 1px 0.002665 -0.000799 -0.003891 0.002856 -0.000241 -0.000186 3C 1py -0.007151 0.002145 0.010325 -0.007667 0.000043 0.000338 3C 2pz 0.001190 0.000029 -0.001549 0.001293 0.000075 -0.000875 3C 2px 0.000779 -0.000166 -0.000929 0.000763 -0.000227 -0.000624 3C 2py -0.001649 0.001063 0.003320 -0.001687 0.000228 0.001496 3C 3pz -0.003064 -0.001355 0.003804 0.001173 0.001018 -0.000421 3C 3px -0.002108 -0.000244 0.002249 0.000766 -0.001435 -0.000670 3C 3py 0.002289 -0.002077 -0.005362 -0.003914 -0.001705 0.000091 3C 1dz2 -0.000139 0.000101 0.000169 -0.000156 0.000009 0.000002 3C 1dxz 0.000118 0.000006 -0.000187 0.000122 -0.000014 -0.000029 3C 1dyz -0.000496 0.000127 0.000684 -0.000529 -0.000004 0.000031 3C 1dx2y2 -0.000244 0.000097 0.000357 -0.000256 -0.000003 0.000025 3C 1dxy -0.000258 0.000078 0.000362 -0.000272 0.000023 0.000037 3C 2dz2 -0.000155 -0.000041 0.000497 -0.000013 0.000170 0.000129 3C 2dxz -0.000203 -0.000038 0.000273 -0.000229 -0.000163 -0.000216 3C 2dyz 0.000190 0.000226 0.000470 0.000385 0.000074 0.000467 3C 2dx2y2 -0.000036 -0.000150 -0.000246 0.000117 -0.000197 0.000320 3C 2dxy 0.000151 0.000045 0.000006 0.000286 0.000297 0.000374 3C 1f0 -0.000221 0.000055 0.000309 -0.000179 0.000010 0.000019 3C 1f+1 -0.000091 0.000026 0.000095 -0.000064 0.000011 -0.000019 3C 1f-1 0.000041 -0.000027 -0.000032 0.000045 -0.000013 0.000001 3C 1f+2 -0.000187 0.000041 0.000280 -0.000162 -0.000042 0.000030 3C 1f-2 0.000102 -0.000025 -0.000125 0.000144 0.000040 0.000054 3C 1f+3 -0.000099 0.000020 0.000124 -0.000134 -0.000060 -0.000067 3C 1f-3 0.000262 -0.000061 -0.000395 0.000298 -0.000053 0.000013 4C 1s -0.031396 0.043482 -0.009550 0.031108 -0.000361 0.001383 4C 2s -0.066510 0.092195 -0.020247 0.065952 -0.000768 0.002921 4C 3s 0.107642 -0.150557 0.033053 -0.107342 0.000932 -0.003007 4C 4s 0.071130 -0.092918 0.020495 -0.069485 0.003410 -0.014797 4C 5s 0.004276 -0.007420 0.001463 0.005308 0.002704 -0.008070 4C 1pz 0.030198 -0.041270 0.009318 -0.029421 0.001715 -0.001332 4C 1px 0.003656 -0.004881 0.001253 -0.003436 -0.004384 0.000697 4C 1py 0.019840 -0.027164 0.005553 -0.019243 -0.000712 -0.000506 4C 2pz 0.008716 -0.010129 0.002681 -0.005489 0.000352 -0.004397 4C 2px 0.000930 -0.001822 0.000460 -0.000058 0.002348 -0.001082 4C 2py 0.006055 -0.007638 0.001112 -0.003809 0.001310 -0.003313 4C 3pz -0.007920 0.021065 -0.001633 -0.010619 -0.005779 -0.001101 4C 3px -0.001563 0.002427 0.000518 -0.001839 0.007075 -0.001104 4C 3py -0.004348 0.012109 -0.006639 -0.007520 -0.000396 -0.000314 4C 1dz2 -0.001383 0.001893 -0.000472 0.001372 0.000138 0.000028 4C 1dxz -0.003629 0.004979 -0.001130 0.003557 -0.000282 0.000195 4C 1dyz 0.001854 -0.002565 0.000593 -0.001728 0.000059 -0.000178 4C 1dx2y2 0.005496 -0.007560 0.001609 -0.005370 0.000075 -0.000268 4C 1dxy 0.003058 -0.004213 0.000921 -0.002945 -0.000169 -0.000129 4C 2dz2 0.001117 -0.000988 0.000995 -0.001063 -0.000440 0.001140 4C 2dxz -0.000428 0.000439 0.000289 0.000787 -0.000072 0.001560 4C 2dyz 0.002385 -0.002778 0.000145 -0.002716 -0.000233 0.000653 4C 2dx2y2 0.001272 -0.001648 0.001035 -0.001756 0.000330 -0.002131 4C 2dxy 0.001232 -0.001690 0.000406 -0.001554 0.000569 -0.000869 4C 1f0 -0.001333 0.001889 -0.000345 0.001334 -0.000048 0.000169 4C 1f+1 -0.002580 0.003644 -0.000777 0.002591 -0.000074 0.000315 4C 1f-1 -0.001380 0.001921 -0.000395 0.001318 -0.000035 0.000022 4C 1f+2 0.002494 -0.003479 0.000826 -0.002475 0.000035 -0.000294 4C 1f-2 -0.000366 0.000490 -0.000071 0.000347 0.000065 -0.000037 4C 1f+3 0.000252 -0.000350 0.000045 -0.000261 -0.000005 -0.000086 4C 1f-3 -0.002078 0.002956 -0.000653 0.002081 -0.000103 0.000272 5C 1s -0.030508 0.009066 0.043597 -0.031979 0.000346 0.001420 5C 2s -0.064624 0.019219 0.092431 -0.067789 0.000741 0.002995 5C 3s 0.104347 -0.031220 -0.150571 0.109990 -0.001428 -0.002992 5C 4s 0.069990 -0.020095 -0.094626 0.072731 0.000124 -0.015681 5C 5s 0.004228 -0.000906 -0.008835 -0.004558 -0.001711 -0.011087 5C 1pz 0.018085 -0.004909 -0.025591 0.018632 0.001136 -0.000405 5C 1px 0.009333 -0.002670 -0.013107 0.009462 -0.004281 -0.001248 5C 1py -0.028855 0.008757 0.040617 -0.029702 -0.000543 0.000859 5C 2pz 0.005657 -0.001074 -0.007476 0.004140 -0.000930 -0.002589 5C 2px 0.002552 -0.000272 -0.002357 0.001291 0.002849 -0.001853 5C 2py -0.008432 0.002680 0.010580 -0.005754 0.000794 0.004770 5C 3pz -0.004411 0.005651 0.011179 0.005963 -0.000146 -0.002757 5C 3px -0.002540 0.003241 0.008656 0.003998 0.010701 -0.000151 5C 3py 0.008353 -0.000592 -0.020899 -0.009676 -0.001902 0.003932 5C 1dz2 -0.003502 0.000983 0.004989 -0.003608 0.000096 0.000217 5C 1dxz -0.003301 0.000954 0.004701 -0.003450 -0.000078 0.000160 5C 1dyz -0.003213 0.000985 0.004561 -0.003234 -0.000064 0.000186 5C 1dx2y2 0.004459 -0.001351 -0.006305 0.004618 -0.000186 -0.000233 5C 1dxy 0.001254 -0.000382 -0.001789 0.001342 0.000233 0.000029 5C 2dz2 -0.001709 0.001242 0.001938 -0.002094 -0.000149 0.001101 5C 2dxz -0.000501 0.000585 0.000765 -0.000763 0.000104 0.001252 5C 2dyz -0.002614 0.000274 0.003431 -0.003348 0.000115 0.000151 5C 2dx2y2 0.000038 0.000413 -0.000304 0.000518 0.000422 -0.002398 5C 2dxy -0.000676 0.000159 0.000598 -0.000622 -0.000639 -0.000881 5C 1f0 -0.000384 0.000134 0.000600 -0.000459 0.000060 0.000140 5C 1f+1 -0.001500 0.000483 0.002202 -0.001620 -0.000035 0.000259 5C 1f-1 0.000203 -0.000151 -0.000271 0.000209 0.000030 -0.000012 5C 1f+2 0.000921 -0.000237 -0.001323 0.000940 -0.000015 0.000017 5C 1f-2 0.002236 -0.000721 -0.003254 0.002356 -0.000085 -0.000219 5C 1f+3 -0.002465 0.000740 0.003576 -0.002599 -0.000003 0.000315 5C 1f-3 0.002457 -0.000728 -0.003565 0.002595 0.000025 -0.000289 6C 1s -0.030297 -0.009601 -0.043368 -0.032341 -0.000321 0.001358 6C 2s -0.064176 -0.020353 -0.091945 -0.068558 -0.000686 0.002864 6C 3s 0.103623 0.033066 0.149794 0.111248 0.001150 -0.002752 6C 4s 0.069487 0.021246 0.094026 0.073471 0.001042 -0.015663 6C 5s 0.004252 0.000821 0.008884 -0.004520 0.002705 -0.010900 6C 1pz -0.016785 -0.004849 -0.023750 -0.017533 0.001206 0.000400 6C 1px -0.012977 -0.004012 -0.018407 -0.013703 -0.004444 0.001137 6C 1py 0.027908 0.009020 0.039323 0.029204 -0.000627 -0.000825 6C 2pz -0.005242 -0.001015 -0.006885 -0.003736 -0.001153 0.002448 6C 2px -0.003692 -0.000708 -0.004068 -0.002745 0.002661 0.002286 6C 2py 0.008126 0.002706 0.010173 0.005519 0.001244 -0.004655 6C 3pz 0.004183 0.005684 0.011105 -0.005966 -0.000447 0.002686 6C 3px 0.003167 0.003344 0.009070 -0.003798 0.010653 0.001239 6C 3py -0.008236 -0.000676 -0.020903 0.009513 -0.001449 -0.004057 6C 1dz2 -0.003595 -0.001080 -0.005132 -0.003781 -0.000102 0.000214 6C 1dxz -0.003105 -0.000958 -0.004422 -0.003295 0.000081 0.000152 6C 1dyz -0.003052 -0.000996 -0.004336 -0.003115 0.000065 0.000178 6C 1dx2y2 0.004615 0.001488 0.006543 0.004880 0.000192 -0.000228 6C 1dxy 0.000973 0.000314 0.001382 0.001048 -0.000246 0.000031 6C 2dz2 -0.001684 -0.001263 -0.001889 -0.002094 0.000045 0.001125 6C 2dxz -0.000490 -0.000599 -0.000783 -0.000754 -0.000235 0.001227 6C 2dyz -0.002607 -0.000324 -0.003435 -0.003386 -0.000117 0.000136 6C 2dx2y2 0.000019 -0.000421 0.000249 0.000513 -0.000173 -0.002446 6C 2dxy -0.000670 -0.000169 -0.000533 -0.000630 0.000738 -0.000817 6C 1f0 0.000311 0.000119 0.000499 0.000389 0.000072 -0.000130 6C 1f+1 0.001547 0.000527 0.002270 0.001700 -0.000017 -0.000265 6C 1f-1 -0.000195 -0.000152 -0.000261 -0.000206 0.000029 0.000016 6C 1f+2 -0.000828 -0.000226 -0.001193 -0.000861 -0.000005 -0.000024 6C 1f-2 -0.002166 -0.000743 -0.003163 -0.002323 -0.000093 0.000204 6C 1f+3 0.002564 0.000819 0.003719 0.002749 0.000016 -0.000321 6C 1f-3 -0.002365 -0.000747 -0.003440 -0.002548 0.000011 0.000285 7C 1s -0.031063 -0.043463 0.009132 0.031585 0.000422 0.001483 7C 2s -0.065806 -0.092156 0.019362 0.066964 0.000901 0.003134 7C 3s 0.106499 0.150498 -0.031611 -0.109008 -0.001348 -0.003328 7C 4s 0.070390 0.092875 -0.019580 -0.070444 -0.002245 -0.015271 7C 5s 0.004121 0.007682 -0.001432 0.005236 -0.001995 -0.008372 7C 1pz -0.028663 -0.039528 0.008561 0.028568 0.001735 0.001462 7C 1px -0.007464 -0.010331 0.002343 0.007613 -0.004198 -0.000816 7C 1py -0.020386 -0.028225 0.005517 0.020346 -0.000635 0.000532 7C 2pz -0.008268 -0.009646 0.002485 0.005169 -0.000089 0.004426 7C 2px -0.002233 -0.003654 0.000846 0.001619 0.002282 0.001392 7C 2py -0.006261 -0.008042 0.001129 0.004205 0.001001 0.003465 7C 3pz 0.007401 0.020990 -0.001603 0.010499 -0.006083 0.000436 7C 3px 0.002165 0.002757 0.000473 0.001615 0.006916 0.001822 7C 3py 0.004315 0.012192 -0.006642 0.007304 -0.000537 0.000216 7C 1dz2 -0.001544 -0.002143 0.000506 0.001583 -0.000130 0.000031 7C 1dxz -0.003286 -0.004544 0.000991 0.003282 0.000274 0.000206 7C 1dyz 0.001818 0.002540 -0.000565 -0.001739 -0.000053 -0.000187 7C 1dx2y2 0.005441 0.007562 -0.001539 -0.005457 -0.000078 -0.000286 7C 1dxy 0.003289 0.004585 -0.000957 -0.003274 0.000158 -0.000139 7C 2dz2 0.001073 0.000975 -0.000979 -0.001022 0.000312 0.001169 7C 2dxz -0.000405 -0.000484 -0.000289 0.000745 -0.000100 0.001577 7C 2dyz 0.002341 0.002750 -0.000112 -0.002713 0.000154 0.000679 7C 2dx2y2 0.001279 0.001665 -0.001017 -0.001797 -0.000103 -0.002158 7C 2dxy 0.001248 0.001676 -0.000380 -0.001623 -0.000480 -0.000926 7C 1f0 0.001242 0.001782 -0.000305 -0.001276 -0.000037 -0.000173 7C 1f+1 0.002616 0.003730 -0.000761 -0.002692 -0.000058 -0.000331 7C 1f-1 0.001388 0.001950 -0.000384 -0.001363 -0.000044 -0.000031 7C 1f+2 -0.002367 -0.003341 0.000765 0.002410 0.000019 0.000298 7C 1f-2 0.000380 0.000517 -0.000072 -0.000366 0.000058 0.000043 7C 1f+3 -0.000146 -0.000210 0.000013 0.000160 -0.000014 0.000082 7C 1f-3 0.002134 0.003059 -0.000647 -0.002194 -0.000089 -0.000289 8C 1s -0.004410 -0.001430 -0.006477 -0.004903 -0.000057 0.000234 8C 2s -0.009177 -0.002969 -0.013486 -0.010205 -0.000116 0.000493 8C 3s 0.013592 0.004339 0.019892 0.015287 0.000081 -0.000483 8C 4s 0.010437 0.003405 0.014773 0.009867 0.000610 -0.002581 8C 5s -0.018279 -0.006110 -0.031277 0.010007 -0.005397 -0.000923 8C 1pz -0.004148 -0.001316 -0.006074 -0.004522 0.000013 0.000187 8C 1px -0.002839 -0.000907 -0.004150 -0.003105 -0.000247 0.000177 8C 1py 0.007065 0.002261 0.010216 0.007712 0.000031 -0.000323 8C 2pz -0.001159 0.000022 -0.001504 -0.001275 -0.000010 0.000872 8C 2px -0.000820 -0.000210 -0.001017 -0.000852 -0.000293 0.000614 8C 2py 0.001615 0.001085 0.003299 0.001689 0.000362 -0.001464 8C 3pz 0.003137 -0.001329 0.003868 -0.001093 0.000962 0.000531 8C 3px 0.001942 -0.000229 0.002100 -0.000871 -0.001502 0.000505 8C 3py -0.002312 -0.002084 -0.005430 0.003868 -0.001665 -0.000242 8C 1dz2 -0.000148 -0.000106 -0.000183 -0.000167 -0.000008 0.000001 8C 1dxz 0.000133 0.000001 0.000208 0.000140 0.000017 -0.000029 8C 1dyz -0.000477 -0.000131 -0.000659 -0.000518 0.000005 0.000029 8C 1dx2y2 -0.000221 -0.000095 -0.000327 -0.000238 0.000003 0.000023 8C 1dxy -0.000292 -0.000093 -0.000409 -0.000311 -0.000026 0.000038 8C 2dz2 -0.000177 0.000035 -0.000522 -0.000040 -0.000179 0.000111 8C 2dxz -0.000177 0.000042 -0.000238 -0.000205 0.000187 -0.000200 8C 2dyz 0.000203 -0.000220 -0.000459 0.000403 -0.000118 0.000457 8C 2dx2y2 -0.000008 0.000157 0.000281 0.000156 0.000161 0.000336 8C 2dxy 0.000127 -0.000046 -0.000042 0.000245 -0.000333 0.000348 8C 1f0 0.000219 0.000059 0.000305 0.000180 0.000011 -0.000018 8C 1f+1 0.000092 0.000028 0.000098 0.000067 0.000007 0.000020 8C 1f-1 -0.000050 -0.000031 -0.000045 -0.000057 -0.000013 -0.000001 8C 1f+2 0.000172 0.000041 0.000261 0.000151 -0.000039 -0.000032 8C 1f-2 -0.000086 -0.000022 -0.000102 -0.000128 0.000046 -0.000051 8C 1f+3 0.000085 0.000018 0.000106 0.000122 -0.000068 0.000062 8C 1f-3 -0.000278 -0.000071 -0.000417 -0.000321 -0.000051 -0.000016 9C 1s -0.004520 -0.006482 0.001361 0.004787 0.000073 0.000255 9C 2s -0.009408 -0.013499 0.002827 0.009966 0.000153 0.000542 9C 3s 0.013903 0.019886 -0.004095 -0.014902 -0.000186 -0.000551 9C 4s 0.010840 0.014941 -0.003436 -0.009769 -0.000353 -0.002700 9C 5s -0.017120 -0.029345 0.006838 -0.011790 0.004239 0.001305 9C 1pz -0.007294 -0.010313 0.002168 0.007582 0.000174 0.000385 9C 1px -0.001497 -0.002080 0.000441 0.001553 -0.000203 0.000004 9C 1py -0.004826 -0.006905 0.001426 0.005022 0.000036 0.000244 9C 2pz -0.001981 -0.003613 0.001113 0.002000 0.000344 0.001723 9C 2px -0.000225 -0.000939 0.000413 0.000294 -0.000088 0.000311 9C 2py -0.001408 -0.001750 0.000029 0.001400 0.000030 0.000908 9C 3pz 0.002293 0.004903 -0.002121 0.004181 -0.000585 -0.000526 9C 3px -0.000472 0.001010 -0.000854 0.001370 -0.001840 -0.000526 9C 3py 0.003326 0.004028 0.001207 0.001511 -0.000809 0.000698 9C 1dz2 0.000292 0.000396 -0.000137 -0.000301 -0.000021 -0.000049 9C 1dxz 0.000100 0.000150 -0.000040 -0.000097 0.000021 0.000001 9C 1dyz 0.000544 0.000742 -0.000135 -0.000563 -0.000009 -0.000042 9C 1dx2y2 -0.000079 -0.000138 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29O 1f-2 -0.000016 0.000011 0.000007 0.000011 0.001183 -0.001068 29O 1f+3 0.000047 -0.000002 -0.000010 -0.000004 -0.000714 0.000649 29O 1f-3 0.000035 -0.000011 0.000006 -0.000006 -0.000915 0.000828 30O 1s -0.031012 0.009085 0.043643 -0.031857 -0.001695 0.000655 30O 2s -0.073275 0.021488 0.103205 -0.075341 -0.003978 0.001579 30O 3s 0.104536 -0.030975 -0.148453 0.108295 0.005185 -0.002767 30O 4s 0.141884 -0.039919 -0.193411 0.143319 0.010014 -0.001243 30O 5s 0.039105 -0.016840 -0.076689 0.045623 0.002589 0.005657 30O 1pz -0.015782 0.005792 0.023321 -0.017464 -0.000121 0.001073 30O 1px 0.030258 -0.008698 -0.042563 0.030989 0.000331 -0.001591 30O 1py 0.015172 -0.004187 -0.023413 0.017449 0.000110 -0.001087 30O 2pz -0.011772 0.004701 0.017919 -0.013557 0.000195 0.000587 30O 2px 0.024761 -0.007183 -0.035387 0.025581 0.000866 -0.000626 30O 2py 0.010826 -0.002925 -0.017476 0.013177 -0.000210 -0.000416 30O 3pz -0.005331 -0.001164 0.002671 -0.003472 -0.005447 -0.005222 30O 3px 0.004281 -0.001699 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-0.000380 -0.000008 -0.000002 30O 1f-2 -0.000830 0.000246 0.001217 -0.000897 -0.000059 -0.000010 30O 1f+3 0.000138 -0.000055 -0.000211 0.000143 0.000045 0.000018 30O 1f-3 -0.000545 0.000172 0.000794 -0.000571 -0.000024 0.000005 31O 1s -0.028914 -0.009032 -0.040731 -0.030159 0.001810 0.000652 31O 2s -0.068276 -0.021349 -0.096262 -0.071283 0.004244 0.001568 31O 3s 0.097062 0.030673 0.138045 0.102143 -0.005497 -0.002688 31O 4s 0.132074 0.039597 0.179846 0.135345 -0.010706 -0.001448 31O 5s 0.035991 0.016657 0.071970 0.042749 -0.003500 0.005671 31O 1pz 0.015247 0.005883 0.022535 0.017128 -0.000132 -0.001016 31O 1px -0.028639 -0.008790 -0.040338 -0.029810 0.000326 0.001507 31O 1py -0.014948 -0.004439 -0.022999 -0.017417 0.000139 0.001029 31O 2pz 0.011263 0.004734 0.017150 0.013191 0.000168 -0.000511 31O 2px -0.023307 -0.007213 -0.033337 -0.024455 0.000937 0.000609 31O 2py -0.010564 -0.003081 -0.016998 -0.013058 -0.000153 0.000339 31O 3pz 0.004930 -0.001136 0.002449 0.003475 -0.005988 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-0.000007 31O 1f+2 0.000399 0.000133 0.000629 0.000445 -0.000014 -0.000001 31O 1f-2 0.000821 0.000260 0.001203 0.000898 -0.000068 0.000007 31O 1f+3 -0.000149 -0.000061 -0.000226 -0.000153 0.000050 -0.000014 31O 1f-3 0.000582 0.000194 0.000849 0.000619 -0.000029 -0.000007 32O 1s -0.002420 -0.000400 0.000479 0.000022 -0.065456 -0.072665 32O 2s -0.005702 -0.000942 0.001131 0.000050 -0.155086 -0.172151 32O 3s 0.007994 0.001312 -0.001624 -0.000060 0.224423 0.248930 32O 4s 0.011422 0.002067 -0.002300 -0.000189 0.304278 0.338808 32O 5s 0.003514 -0.000348 0.000345 0.000352 0.103286 0.110901 32O 1pz 0.000271 0.000360 0.000051 -0.000100 0.011262 0.012530 32O 1px -0.000539 -0.000032 0.000238 -0.000022 -0.028210 -0.031398 32O 1py 0.001498 0.000360 -0.000549 -0.000019 0.040972 0.045502 32O 2pz -0.000134 0.000422 0.000085 0.000020 0.008968 0.009988 32O 2px 0.000504 0.000042 0.000234 0.000027 -0.022268 -0.024823 32O 2py 0.001325 0.000349 -0.000565 -0.000022 0.035882 0.039798 32O 3pz -0.000111 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-0.000007 0.000008 0.002108 0.002342 32O 1f+2 -0.000060 0.000005 0.000003 -0.000007 -0.001243 -0.001383 32O 1f-2 0.000017 0.000012 0.000007 -0.000012 0.001053 0.001169 32O 1f+3 -0.000046 -0.000003 -0.000011 0.000005 -0.000612 -0.000685 32O 1f-3 -0.000037 -0.000013 0.000006 0.000007 -0.000823 -0.000916 33O 1s -0.029524 -0.040668 0.008549 0.029315 0.002346 0.001616 33O 2s -0.069708 -0.096092 0.020199 0.069276 0.005529 0.003847 33O 3s 0.099032 0.137565 -0.028933 -0.099156 -0.007620 -0.005943 33O 4s 0.134983 0.180327 -0.037784 -0.131905 -0.011542 -0.005866 33O 5s 0.037373 0.073287 -0.015985 -0.042007 -0.007927 0.003501 33O 1pz 0.019267 0.028472 -0.005430 -0.020972 -0.000923 -0.001546 33O 1px -0.030982 -0.042922 0.009385 0.031060 0.001285 0.002096 33O 1py -0.000834 -0.000307 -0.000843 -0.000235 -0.000001 -0.000161 33O 2pz 0.014117 0.021777 -0.003982 -0.016182 -0.000315 -0.000688 33O 2px -0.025058 -0.035354 0.007816 0.025431 0.001609 0.000843 33O 2py -0.001614 -0.001486 -0.000585 0.000545 0.000513 0.000019 33O 3pz 0.006863 0.003471 -0.000992 -0.004612 -0.003536 0.002777 33O 3px -0.005252 -0.010620 0.001528 0.004127 0.001758 -0.002986 33O 3py 0.002093 -0.001713 0.001506 -0.001360 -0.001124 0.000095 33O 1dz2 0.000109 0.000034 -0.000050 -0.000117 0.000005 -0.000021 33O 1dxz -0.001759 -0.002485 0.000486 0.001812 0.000112 0.000108 33O 1dyz 0.000003 -0.000169 0.000049 0.000004 0.000020 -0.000028 33O 1dx2y2 0.001131 0.001612 -0.000394 -0.001157 -0.000054 -0.000072 33O 1dxy -0.000166 -0.000256 0.000074 0.000184 0.000034 -0.000007 33O 2dz2 0.000351 0.000978 -0.000252 -0.000309 -0.000353 0.000156 33O 2dxz -0.004319 -0.006236 0.001281 0.004605 0.000513 -0.000154 33O 2dyz 0.000826 0.001934 -0.000374 -0.000801 -0.000342 0.000224 33O 2dx2y2 0.002958 0.004119 -0.000885 -0.003185 -0.000228 0.000041 33O 2dxy -0.000082 -0.000033 -0.000008 0.000087 0.000041 0.000007 33O 1f0 -0.000460 -0.000657 0.000142 0.000468 0.000031 0.000012 33O 1f+1 -0.000474 -0.000656 0.000150 0.000475 0.000070 0.000010 33O 1f-1 -0.000059 -0.000151 0.000038 0.000076 0.000031 -0.000010 33O 1f+2 0.000934 0.001349 -0.000279 -0.000967 -0.000076 -0.000029 33O 1f-2 -0.000144 -0.000214 0.000035 0.000160 0.000023 -0.000003 33O 1f+3 0.000500 0.000701 -0.000146 -0.000515 -0.000020 -0.000024 33O 1f-3 -0.000013 -0.000018 -0.000009 -0.000004 0.000024 -0.000005 34O 1s -0.030712 -0.009593 -0.043278 -0.032114 -0.002277 0.001385 34O 2s -0.072556 -0.022674 -0.102326 -0.075937 -0.005363 0.003310 34O 3s 0.103388 0.032501 0.147001 0.109047 0.007315 -0.005303 34O 4s 0.140912 0.042965 0.192332 0.144755 0.011696 -0.004467 34O 5s 0.038647 0.015687 0.077993 0.046588 0.007596 0.005240 34O 1pz -0.005719 -0.000685 -0.007362 -0.005089 -0.000172 0.000243 34O 1px 0.036524 0.011868 0.052789 0.039482 0.001491 -0.002374 34O 1py -0.001631 -0.000214 -0.004084 -0.003349 -0.000120 0.000391 34O 2pz -0.005376 -0.000580 -0.006983 -0.004727 -0.000650 -0.000052 34O 2px 0.028841 0.009503 0.042757 0.031874 0.001559 -0.000830 34O 2py 0.000007 0.000376 -0.001767 -0.001762 0.000439 0.000094 34O 3pz 0.001317 -0.001664 -0.003296 0.000457 0.001198 0.000032 34O 3px 0.008585 0.002753 0.010392 0.006338 0.004905 0.006064 34O 3py -0.004039 -0.000936 0.002020 -0.002135 -0.002400 -0.000859 34O 1dz2 -0.000982 -0.000375 -0.001355 -0.001060 -0.000046 0.000067 34O 1dxz -0.000199 -0.000074 -0.000351 -0.000213 -0.000009 0.000009 34O 1dyz -0.000106 0.000030 0.000012 -0.000081 0.000024 0.000042 34O 1dx2y2 0.001567 0.000478 0.002342 0.001711 0.000071 -0.000089 34O 1dxy -0.000598 -0.000151 -0.000745 -0.000650 -0.000039 0.000036 34O 2dz2 -0.002863 -0.000998 -0.004408 -0.003191 -0.000402 -0.000232 34O 2dxz -0.000684 -0.000213 -0.000721 -0.000775 0.000130 0.000052 34O 2dyz -0.000688 -0.000345 -0.001682 -0.000772 -0.000254 -0.000201 34O 2dx2y2 0.004067 0.001231 0.005721 0.004562 0.000478 0.000214 34O 2dxy -0.001561 -0.000614 -0.002814 -0.001692 -0.000446 -0.000246 34O 1f0 0.000201 0.000087 0.000338 0.000246 0.000005 0.000002 34O 1f+1 -0.000753 -0.000232 -0.001076 -0.000807 -0.000062 0.000013 34O 1f-1 0.000109 0.000028 0.000165 0.000125 0.000018 0.000006 34O 1f+2 -0.000115 -0.000040 -0.000127 -0.000104 0.000022 0.000016 34O 1f-2 -0.000001 0.000009 0.000041 -0.000003 0.000026 0.000017 34O 1f+3 -0.000796 -0.000257 -0.001188 -0.000872 -0.000070 0.000008 34O 1f-3 0.000417 0.000144 0.000587 0.000438 0.000060 0.000001 35O 1s -0.031594 -0.043555 0.009155 0.031485 -0.001704 0.000613 35O 2s -0.074650 -0.102996 0.021644 0.074460 -0.003996 0.001484 35O 3s 0.106445 0.148094 -0.031051 -0.106982 0.005185 -0.002700 35O 4s 0.144898 0.193346 -0.040937 -0.141920 0.010071 -0.000760 35O 5s 0.039992 0.077231 -0.015370 -0.045964 0.003998 0.005937 35O 1pz -0.002165 -0.001343 0.000857 0.000627 -0.000063 -0.000134 35O 1px 0.035792 0.050362 -0.010209 -0.036553 0.000261 -0.002093 35O 1py 0.012612 0.018543 -0.004846 -0.013916 0.000045 -0.000890 35O 2pz -0.003094 -0.002693 0.001227 0.001449 -0.000712 -0.000223 35O 2px 0.028627 0.041122 -0.008201 -0.029865 0.000542 -0.000861 35O 2py 0.009195 0.013954 -0.003890 -0.010674 -0.000083 -0.000290 35O 3pz 0.003503 -0.003608 -0.000390 -0.001631 0.004609 0.002781 35O 3px 0.007328 0.008205 -0.002645 -0.005262 0.005059 0.007198 35O 3py 0.004936 0.001276 0.000764 -0.003195 0.003417 0.003298 35O 1dz2 -0.000919 -0.001412 0.000229 0.000967 -0.000008 0.000045 35O 1dxz 0.000239 0.000280 -0.000070 -0.000257 0.000055 0.000045 35O 1dyz 0.000227 0.000130 0.000014 -0.000205 0.000014 -0.000018 35O 1dx2y2 0.001214 0.001747 -0.000386 -0.001246 0.000014 -0.000069 35O 1dxy 0.001336 0.001817 -0.000415 -0.001375 0.000047 -0.000048 35O 2dz2 -0.002339 -0.002927 0.000581 0.002492 -0.000319 -0.000236 35O 2dxz 0.000310 0.000683 -0.000181 -0.000304 0.000134 0.000012 35O 2dyz 0.000962 0.002183 -0.000450 -0.001016 0.000215 0.000195 35O 2dx2y2 0.003242 0.004433 -0.001001 -0.003500 0.000326 0.000301 35O 2dxy 0.003493 0.005238 -0.001092 -0.003747 0.000466 0.000370 35O 1f0 -0.000072 -0.000090 0.000036 0.000070 -0.000031 -0.000016 35O 1f+1 -0.000648 -0.000917 0.000197 0.000659 -0.000030 0.000009 35O 1f-1 -0.000356 -0.000568 0.000116 0.000403 -0.000030 -0.000014 35O 1f+2 0.000037 0.000078 -0.000017 -0.000036 0.000043 0.000026 35O 1f-2 0.000133 0.000146 -0.000033 -0.000129 0.000020 0.000006 35O 1f+3 -0.000334 -0.000487 0.000123 0.000359 0.000000 0.000007 35O 1f-3 -0.000912 -0.001274 0.000259 0.000939 -0.000048 0.000004 42 43 44 45 46 47 -0.97318 -0.96733 -0.96698 -0.96418 -0.72211 -0.71919 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.002685 -0.000037 0.000027 0.000053 0.002403 0.000027 0Cu 2s 0.008892 0.000106 -0.000068 -0.000175 -0.007735 -0.000078 0Cu 3s -0.019503 -0.000302 0.000232 0.000381 0.017996 0.000222 0Cu 4s -0.018762 -0.000100 -0.000006 0.000381 0.016595 0.000088 0Cu 5s 0.069559 -0.000624 0.001891 -0.001378 -0.058242 -0.000291 0Cu 6s 0.003910 0.001826 -0.002842 -0.000222 0.001214 -0.002644 0Cu 1pz 0.000285 0.007723 0.003366 0.000140 -0.000397 -0.005127 0Cu 1px -0.001010 0.001726 0.002608 0.000045 0.001352 -0.001106 0Cu 1py -0.000129 0.003899 -0.007737 0.000060 0.000222 -0.002660 0Cu 2pz -0.000716 -0.020584 -0.008974 -0.000380 0.001051 0.013861 0Cu 2px 0.002541 -0.004602 -0.006953 -0.000121 -0.003577 0.002996 0Cu 2py 0.000307 -0.010398 0.020633 -0.000156 -0.000576 0.007194 0Cu 3pz -0.000408 -0.001462 -0.000623 0.000020 0.000239 0.001044 0Cu 3px 0.001398 -0.000319 -0.000460 -0.000015 -0.000850 0.000175 0Cu 3py 0.000311 -0.000685 0.001372 -0.000035 -0.000228 0.000527 0Cu 1dz2 0.004012 0.001063 0.000472 0.005635 -0.003374 -0.001649 0Cu 1dxz 0.005236 -0.001682 -0.000614 -0.000903 -0.004389 0.002678 0Cu 1dyz 0.001264 -0.000109 -0.000596 0.014315 -0.001055 0.000211 0Cu 1dx2y2 -0.007688 -0.000262 -0.000993 0.002047 0.006421 0.000392 0Cu 1dxy -0.003114 -0.001073 0.001798 0.005705 0.002654 0.001756 0Cu 2dz2 0.002649 0.000571 0.000259 0.003769 -0.002026 -0.000955 0Cu 2dxz 0.003447 -0.000857 -0.000318 -0.000584 -0.002646 0.001522 0Cu 2dyz 0.000830 -0.000021 -0.000240 0.009586 -0.000634 0.000125 0Cu 2dx2y2 -0.005077 -0.000134 -0.000495 0.001380 0.003873 0.000234 0Cu 2dxy -0.002047 -0.000518 0.000912 0.003831 0.001553 0.000992 0Cu 3dz2 0.003962 0.001269 0.000566 0.005391 -0.003159 -0.001361 0Cu 3dxz 0.005216 -0.002160 -0.000777 -0.000916 -0.004140 0.002341 0Cu 3dyz 0.001254 -0.000320 -0.000959 0.013821 -0.000929 0.000171 0Cu 3dx2y2 -0.007582 -0.000369 -0.001288 0.001944 0.006039 0.000294 0Cu 3dxy -0.003029 -0.001498 0.002345 0.005478 0.002607 0.001561 0Cu 4pz 0.002972 0.017294 0.007578 0.000261 -0.001065 -0.014499 0Cu 4px -0.010234 0.004219 0.004997 0.000210 0.004832 -0.002896 0Cu 4py -0.001890 0.008257 -0.016823 0.000247 0.001135 -0.007468 0Cu 4dz2 0.003294 0.002843 0.001653 0.001410 -0.001416 -0.001504 0Cu 4dxz 0.004340 -0.003483 -0.000204 -0.000585 -0.001372 0.001529 0Cu 4dyz 0.000530 0.004022 0.001130 0.003706 -0.000719 -0.003163 0Cu 4dx2y2 -0.006443 0.000786 -0.002824 0.001055 0.002514 -0.001356 0Cu 4dxy -0.003387 0.000572 0.002392 0.001456 0.001451 -0.001087 0Cu 1f0 0.000065 0.000024 -0.000366 0.000045 -0.000031 0.000003 0Cu 1f+1 -0.000050 0.000148 0.000012 -0.000056 0.000022 -0.000053 0Cu 1f-1 -0.000005 0.000608 -0.000209 0.000079 0.000001 -0.000353 0Cu 1f+2 -0.000070 -0.000430 -0.000358 0.000040 0.000030 0.000227 0Cu 1f-2 -0.000031 0.000147 -0.000425 -0.000132 0.000012 -0.000092 0Cu 1f+3 -0.000089 0.000143 0.000342 0.000014 0.000042 -0.000084 0Cu 1f-3 -0.000059 0.000053 -0.000157 0.000083 0.000025 -0.000011 1Cu 1s 0.002601 -0.000004 0.000030 -0.000049 0.002464 0.000002 1Cu 2s -0.008508 -0.000003 -0.000078 0.000160 -0.007840 -0.000017 1Cu 3s 0.019093 -0.000060 0.000255 -0.000359 0.018619 -0.000005 1Cu 4s 0.017426 0.000127 0.000015 -0.000334 0.016395 0.000120 1Cu 5s -0.066122 -0.001501 0.001791 0.001178 -0.058892 -0.000490 1Cu 6s -0.003919 0.001707 -0.002697 0.000309 0.001201 0.002658 1Cu 1pz 0.000335 -0.007349 -0.003184 0.000012 0.000461 -0.005162 1Cu 1px -0.000843 -0.001657 -0.002475 0.000046 -0.001328 -0.001133 1Cu 1py -0.000078 -0.003706 0.007350 -0.000086 -0.000199 -0.002676 1Cu 2pz -0.000853 0.019672 0.008523 -0.000036 -0.001225 0.014019 1Cu 2px 0.002108 0.004435 0.006627 -0.000121 0.003514 0.003083 1Cu 2py 0.000174 0.009926 -0.019683 0.000234 0.000514 0.007270 1Cu 3pz -0.000384 0.001023 0.000436 0.000042 -0.000249 0.000769 1Cu 3px 0.001274 0.000242 0.000312 -0.000018 0.000838 0.000122 1Cu 3py 0.000287 0.000468 -0.000950 -0.000007 0.000225 0.000388 1Cu 1dz2 -0.004033 0.001062 0.000390 -0.006719 -0.003641 0.001939 1Cu 1dxz -0.005189 -0.001631 -0.000584 0.001002 -0.004616 -0.002914 1Cu 1dyz -0.001328 0.000201 -0.000701 -0.017038 -0.001219 0.000386 1Cu 1dx2y2 0.007646 -0.000112 -0.000944 -0.002391 0.006808 -0.000257 1Cu 1dxy 0.003079 -0.000814 0.001650 -0.006812 0.002792 -0.001562 1Cu 2dz2 -0.002723 0.000571 0.000205 -0.004355 -0.002238 0.001124 1Cu 2dxz -0.003505 -0.000831 -0.000302 0.000637 -0.002861 -0.001656 1Cu 2dyz -0.000886 0.000182 -0.000317 -0.011043 -0.000740 0.000238 1Cu 2dx2y2 0.005176 -0.000035 -0.000467 -0.001566 0.004218 -0.000151 1Cu 2dxy 0.002078 -0.000355 0.000820 -0.004422 0.001683 -0.000869 1Cu 3dz2 -0.003760 0.001181 0.000458 -0.005091 -0.003240 0.001467 1Cu 3dxz -0.004895 -0.001991 -0.000703 0.000800 -0.004153 -0.002405 1Cu 3dyz -0.001195 -0.000084 -0.000999 -0.012995 -0.000988 0.000192 1Cu 3dx2y2 0.007151 -0.000219 -0.001170 -0.001825 0.006114 -0.000167 1Cu 3dxy 0.002855 -0.001200 0.002077 -0.005203 0.002642 -0.001366 1Cu 4pz 0.002926 -0.016334 -0.007181 -0.000045 0.001222 -0.014445 1Cu 4px -0.009438 -0.004154 -0.004694 0.000201 -0.004747 -0.002934 1Cu 4py -0.001740 -0.007800 0.015946 -0.000102 -0.001088 -0.007436 1Cu 4dz2 -0.003081 0.002863 0.001608 -0.001358 -0.001566 0.001658 1Cu 4dxz -0.003948 -0.003634 -0.000162 0.000486 -0.001523 -0.001675 1Cu 4dyz -0.000492 0.003897 0.000806 -0.003541 -0.000773 0.003586 1Cu 4dx2y2 0.005936 0.000728 -0.002935 -0.000996 0.002807 0.001451 1Cu 4dxy 0.003204 0.000436 0.002402 -0.001431 0.001561 0.001249 1Cu 1f0 0.000061 -0.000032 0.000318 0.000036 0.000031 -0.000002 1Cu 1f+1 -0.000045 -0.000149 -0.000019 -0.000053 -0.000022 -0.000055 1Cu 1f-1 -0.000000 -0.000542 0.000184 0.000058 0.000002 -0.000328 1Cu 1f+2 -0.000073 0.000390 0.000315 0.000041 -0.000035 0.000212 1Cu 1f-2 -0.000028 -0.000127 0.000384 -0.000125 -0.000012 -0.000082 1Cu 1f+3 -0.000083 -0.000126 -0.000315 0.000014 -0.000041 -0.000078 1Cu 1f-3 -0.000057 -0.000061 0.000155 0.000073 -0.000026 -0.000016 2C 1s -0.000186 0.000263 -0.000046 -0.000196 -0.044062 0.061686 2C 2s -0.000391 0.000548 -0.000096 -0.000410 -0.094392 0.132174 2C 3s 0.000486 -0.000673 0.000128 0.000507 0.144375 -0.202023 2C 4s 0.001175 -0.001601 0.000205 0.001201 0.163930 -0.232305 2C 5s 0.001359 -0.002272 -0.000329 0.000644 0.029200 -0.044527 2C 1pz -0.001279 0.001817 -0.000259 -0.001261 0.013094 -0.016800 2C 1px 0.004848 -0.006864 0.001053 0.004825 0.001823 -0.002280 2C 1py 0.001125 -0.001598 0.000242 0.001125 0.010283 -0.013383 2C 2pz -0.000866 0.001257 -0.000428 -0.000785 0.009359 -0.012255 2C 2px 0.004440 -0.005818 0.001219 0.003962 0.001408 -0.001469 2C 2py 0.001249 -0.001494 0.000341 0.001125 0.007864 -0.011107 2C 3pz -0.000079 -0.000463 0.000770 -0.000018 0.002970 -0.005331 2C 3px 0.001408 -0.001122 -0.001308 0.001000 0.000169 -0.001534 2C 3py 0.000399 -0.000901 -0.000335 0.000258 0.001208 -0.000853 2C 1dz2 -0.000462 0.000623 -0.000106 -0.000441 0.000776 -0.001035 2C 1dxz 0.000799 -0.001065 0.000177 0.000764 0.000286 -0.000367 2C 1dyz 0.000046 -0.000049 0.000012 0.000045 0.001214 -0.001631 2C 1dx2y2 0.000087 -0.000112 0.000035 0.000084 -0.000352 0.000451 2C 1dxy 0.000526 -0.000708 0.000095 0.000502 0.000198 -0.000274 2C 2dz2 -0.000864 0.001171 -0.000119 -0.000783 0.001226 -0.001781 2C 2dxz 0.001712 -0.002165 0.000253 0.001528 0.000362 -0.000782 2C 2dyz 0.000082 -0.000176 -0.000000 0.000063 0.001886 -0.002222 2C 2dx2y2 0.000008 -0.000121 -0.000027 -0.000014 -0.000674 0.001195 2C 2dxy 0.001327 -0.001557 0.000205 0.001216 0.000253 -0.000178 2C 1f0 -0.000471 0.000595 -0.000077 -0.000452 0.000770 -0.001101 2C 1f+1 0.000480 -0.000609 0.000077 0.000457 0.000253 -0.000386 2C 1f-1 -0.000185 0.000257 -0.000050 -0.000181 0.002377 -0.003367 2C 1f+2 0.000149 -0.000167 0.000017 0.000136 -0.000967 0.001358 2C 1f-2 0.000665 -0.000858 0.000149 0.000636 0.002037 -0.002874 2C 1f+3 0.000278 -0.000343 0.000071 0.000259 -0.001118 0.001567 2C 1f-3 -0.000095 0.000133 -0.000016 -0.000098 0.001279 -0.001794 3C 1s -0.000249 0.000057 0.000380 0.000295 -0.042572 0.007893 3C 2s -0.000516 0.000122 0.000792 0.000615 -0.091212 0.016921 3C 3s 0.000686 -0.000205 -0.001008 -0.000853 0.139970 -0.026059 3C 4s 0.001048 -0.000019 -0.001814 -0.000991 0.156412 -0.028823 3C 5s -0.003405 0.003640 0.003801 0.000789 0.024204 -0.006174 3C 1pz -0.001249 0.000236 0.001856 0.001347 0.009000 -0.001658 3C 1px 0.004742 -0.000962 -0.007018 -0.005165 0.005584 -0.000982 3C 1py 0.000553 -0.000096 -0.000823 -0.000580 -0.012296 0.002026 3C 2pz -0.001238 0.000525 0.001463 0.001207 0.006428 -0.001503 3C 2px 0.004154 -0.001156 -0.005826 -0.004108 0.003567 -0.000663 3C 2py 0.000543 -0.000210 -0.000435 -0.000539 -0.008227 0.001059 3C 3pz -0.000767 -0.000325 0.001059 0.000432 0.000512 0.001356 3C 3px 0.001063 0.001641 -0.000508 -0.000954 0.001006 0.000434 3C 3py 0.000693 -0.000607 -0.000931 -0.000170 -0.000865 0.001227 3C 1dz2 -0.000218 0.000036 0.000311 0.000228 -0.000205 -0.000010 3C 1dxz 0.000327 -0.000045 -0.000470 -0.000342 0.000439 -0.000110 3C 1dyz 0.000322 -0.000067 -0.000439 -0.000333 -0.001100 0.000209 3C 1dx2y2 0.000422 -0.000084 -0.000582 -0.000439 -0.000749 0.000111 3C 1dxy -0.000785 0.000168 0.001101 0.000822 -0.000637 0.000112 3C 2dz2 -0.000666 0.000085 0.000791 0.000668 -0.000423 0.000096 3C 2dxz 0.000849 -0.000142 -0.001004 -0.000853 0.000544 -0.000056 3C 2dyz 0.000624 -0.000064 -0.000757 -0.000644 -0.001038 0.000074 3C 2dx2y2 0.000979 -0.000172 -0.001204 -0.001008 -0.000633 0.000176 3C 2dxy -0.001478 0.000213 0.002057 0.001445 -0.000963 0.000109 3C 1f0 -0.000051 0.000026 0.000069 0.000044 -0.000855 0.000159 3C 1f+1 -0.000075 0.000001 0.000107 0.000079 0.001483 -0.000283 3C 1f-1 0.000282 -0.000065 -0.000386 -0.000298 0.000597 -0.000083 3C 1f+2 0.000459 -0.000090 -0.000586 -0.000472 -0.002401 0.000451 3C 1f-2 -0.000386 0.000090 0.000541 0.000408 -0.000844 0.000160 3C 1f+3 0.000439 -0.000060 -0.000568 -0.000456 0.001694 -0.000305 3C 1f-3 0.000554 -0.000102 -0.000742 -0.000584 -0.000027 -0.000008 4C 1s -0.001015 0.001400 -0.000241 -0.001022 -0.017062 0.021606 4C 2s -0.002168 0.002992 -0.000513 -0.002187 -0.036829 0.046629 4C 3s 0.003537 -0.004639 0.000801 0.003706 0.059782 -0.075572 4C 4s 0.002901 -0.005662 0.000797 0.002137 0.066999 -0.085407 4C 5s -0.000493 -0.004308 -0.000967 -0.000221 0.006912 -0.007843 4C 1pz -0.026363 0.036967 -0.005803 -0.025719 -0.057969 0.081992 4C 1px 0.085075 -0.119175 0.018761 0.083048 -0.011886 0.016683 4C 1py 0.017534 -0.024522 0.003868 0.017111 -0.037526 0.053089 4C 2pz -0.009558 0.012334 -0.001834 -0.008343 -0.038891 0.053502 4C 2px 0.032541 -0.042725 0.006421 0.027695 -0.008197 0.012350 4C 2py 0.006933 -0.009289 0.001274 0.005773 -0.025294 0.035341 4C 3pz 0.003680 -0.004161 -0.000421 0.002136 0.002633 -0.011672 4C 3px -0.008459 -0.000285 0.000640 -0.004307 0.000585 -0.000075 4C 3py -0.001143 -0.002523 -0.000141 -0.000399 0.001978 -0.007639 4C 1dz2 -0.003822 0.005386 -0.000840 -0.003667 0.001838 -0.002747 4C 1dxz 0.006375 -0.008974 0.001390 0.006117 0.000951 -0.001592 4C 1dyz -0.000032 0.000073 -0.000019 -0.000040 0.002170 -0.003025 4C 1dx2y2 0.000475 -0.000675 0.000098 0.000460 -0.001028 0.001862 4C 1dxy 0.005013 -0.007050 0.001120 0.004808 0.000205 -0.000083 4C 2dz2 -0.002315 0.001784 -0.000408 -0.001019 0.003286 -0.005111 4C 2dxz 0.003465 -0.002297 0.000665 0.001324 0.001514 -0.002323 4C 2dyz -0.000324 0.000172 0.000288 -0.000223 0.003939 -0.005499 4C 2dx2y2 0.000404 -0.000519 0.000461 0.000239 -0.002044 0.003481 4C 2dxy 0.002877 -0.002428 -0.000328 0.001170 0.000224 0.000166 4C 1f0 0.000142 -0.000014 -0.000067 0.000173 -0.000306 0.000254 4C 1f+1 -0.000102 0.000052 0.000064 -0.000144 -0.000313 0.000109 4C 1f-1 -0.000515 0.000658 -0.000055 -0.000419 -0.001215 0.001502 4C 1f+2 -0.000759 0.000750 -0.000070 -0.000662 0.000629 -0.000574 4C 1f-2 0.000537 -0.000772 0.000068 0.000376 -0.000406 0.000535 4C 1f+3 -0.000784 0.000778 -0.000207 -0.000716 -0.000088 0.000141 4C 1f-3 -0.001051 0.001253 -0.000222 -0.000903 -0.000046 -0.000226 5C 1s -0.000982 0.000225 0.001462 0.001137 -0.016526 0.002754 5C 2s -0.002086 0.000479 0.003120 0.002422 -0.035670 0.005941 5C 3s 0.003574 -0.000895 -0.005845 -0.004243 0.057542 -0.009500 5C 4s 0.001711 0.000220 0.000247 -0.001462 0.066772 -0.011675 5C 5s 0.001290 0.002644 0.000830 -0.000392 0.008251 -0.000826 5C 1pz -0.025633 0.005312 0.037504 0.027351 -0.031833 0.005033 5C 1px 0.081619 -0.016890 -0.119424 -0.087144 -0.021858 0.003950 5C 1py 0.015544 -0.003188 -0.022740 -0.016543 0.055528 -0.011053 5C 2pz -0.009681 0.002127 0.013543 0.009308 -0.022015 0.003306 5C 2px 0.030378 -0.006297 -0.041647 -0.028822 -0.014136 0.002227 5C 2py 0.006015 -0.001361 -0.008633 -0.006013 0.038345 -0.007656 5C 3pz 0.002194 0.002835 0.001324 -0.001900 -0.000236 -0.002945 5C 3px -0.009399 0.000941 0.001648 0.005134 -0.000356 -0.002063 5C 3py -0.000814 -0.003771 -0.002753 0.001225 0.000457 -0.001624 5C 1dz2 -0.002274 0.000488 0.003348 0.002405 -0.000283 0.000028 5C 1dxz 0.003096 -0.000659 -0.004559 -0.003238 0.000902 -0.000205 5C 1dyz 0.002782 -0.000569 -0.004085 -0.002926 -0.001800 0.000309 5C 1dx2y2 0.003968 -0.000838 -0.005808 -0.004180 -0.001887 0.000406 5C 1dxy -0.005980 0.001238 0.008812 0.006284 -0.001347 0.000274 5C 2dz2 -0.001095 -0.000250 0.000589 0.000407 -0.000580 -0.000570 5C 2dxz 0.001737 0.000285 -0.001513 -0.000885 0.002009 -0.000760 5C 2dyz 0.001524 -0.000355 -0.001384 -0.000651 -0.003237 0.000958 5C 2dx2y2 0.001763 -0.000088 -0.001083 -0.000642 -0.003391 0.000325 5C 2dxy -0.003255 0.001023 0.002234 0.001551 -0.002930 0.000569 5C 1f0 0.000712 -0.000210 -0.000814 -0.000692 0.000705 -0.000134 5C 1f+1 -0.000743 0.000202 0.000857 0.000710 -0.000048 -0.000011 5C 1f-1 0.000281 -0.000021 -0.000403 -0.000224 0.000049 0.000075 5C 1f+2 -0.000275 0.000065 0.000180 0.000323 0.000829 -0.000189 5C 1f-2 -0.000932 0.000137 0.001208 0.000834 0.000682 -0.000054 5C 1f+3 -0.000624 0.000008 0.000599 0.000658 -0.000702 0.000095 5C 1f-3 0.000052 -0.000051 -0.000189 0.000019 0.000389 -0.000030 6C 1s -0.000917 -0.000208 -0.001344 0.001044 -0.016454 -0.003450 6C 2s -0.001962 -0.000445 -0.002873 0.002234 -0.035515 -0.007444 6C 3s 0.003107 0.000659 0.004339 -0.003560 0.057306 0.011918 6C 4s 0.003076 0.001162 0.005871 -0.003579 0.066414 0.014559 6C 5s -0.000554 0.002642 0.002081 0.000484 0.008162 0.001750 6C 1pz -0.026278 -0.006325 -0.038426 0.028486 0.032065 0.006603 6C 1px 0.080582 0.019462 0.117895 -0.087306 0.020577 0.004720 6C 1py 0.017067 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0.000005 -0.000012 -0.000001 33O 1s -0.035940 -0.049920 0.007465 -0.035810 0.008998 0.012842 33O 2s -0.085147 -0.118292 0.017690 -0.084904 0.021444 0.030656 33O 3s 0.122925 0.171009 -0.025579 0.123210 -0.031648 -0.046161 33O 4s 0.168668 0.233090 -0.034795 0.166758 -0.046587 -0.061084 33O 5s 0.054993 0.090792 -0.014249 0.066358 -0.019348 -0.042685 33O 1pz 0.020145 0.030412 -0.003874 0.022262 0.020144 0.022735 33O 1px -0.024957 -0.035003 0.005649 -0.025315 0.001691 0.004554 33O 1py 0.002064 0.003994 -0.001662 0.003253 0.012498 0.015235 33O 2pz 0.015207 0.024589 -0.003136 0.018655 0.017200 0.019458 33O 2px -0.021150 -0.031292 0.005102 -0.022758 0.002474 0.005193 33O 2py 0.000457 0.001823 -0.001147 0.001960 0.011133 0.013681 33O 3pz 0.011017 0.005389 -0.001095 0.006536 0.001076 0.006185 33O 3px -0.003485 -0.006263 0.000309 -0.005114 0.001929 0.005076 33O 3py 0.005568 0.001064 0.000963 0.001991 0.001241 0.005382 33O 1dz2 0.000455 0.000475 -0.000145 0.000462 0.000506 0.000792 33O 1dxz -0.001793 -0.002606 0.000329 -0.001878 -0.000307 -0.000251 33O 1dyz 0.000200 0.000055 0.000021 0.000190 0.000326 0.000611 33O 1dx2y2 0.000870 0.001312 -0.000281 0.000918 -0.000200 -0.000394 33O 1dxy -0.000366 -0.000542 0.000106 -0.000391 -0.000330 -0.000402 33O 2dz2 0.001749 0.003149 -0.000473 0.001624 0.001637 0.001964 33O 2dxz -0.004713 -0.006826 0.001147 -0.005076 -0.000602 -0.000541 33O 2dyz 0.001278 0.002851 -0.000394 0.001271 0.000715 0.000471 33O 2dx2y2 0.001780 0.002462 -0.000230 0.002163 -0.001069 -0.001600 33O 2dxy -0.001399 -0.001871 0.000137 -0.001268 -0.001110 -0.001595 33O 1f0 -0.000321 -0.000452 0.000058 -0.000323 0.000317 0.000455 33O 1f+1 -0.000846 -0.001228 0.000196 -0.000862 -0.000359 -0.000471 33O 1f-1 -0.000223 -0.000394 0.000059 -0.000238 0.000299 0.000447 33O 1f+2 0.000862 0.001259 -0.000199 0.000892 -0.000207 -0.000346 33O 1f-2 -0.000343 -0.000524 0.000059 -0.000362 -0.000277 -0.000363 33O 1f+3 0.000208 0.000272 -0.000029 0.000213 -0.000237 -0.000343 33O 1f-3 -0.000328 -0.000479 0.000058 -0.000320 -0.000125 -0.000165 34O 1s 0.033467 0.007946 0.047989 -0.035258 0.008687 0.002084 34O 2s 0.079334 0.018835 0.113784 -0.083643 0.020718 0.004976 34O 3s -0.114817 -0.027256 -0.164951 0.121720 -0.030656 -0.007480 34O 4s -0.157769 -0.037468 -0.225007 0.164613 -0.045505 -0.010207 34O 5s -0.050913 -0.013150 -0.086264 0.066266 -0.017552 -0.005709 34O 1pz 0.002066 -0.000657 0.002060 -0.001289 0.011484 0.000714 34O 1px -0.028158 -0.007139 -0.041937 0.031071 0.010202 0.001233 34O 1py 0.004791 0.000739 0.008872 -0.006692 -0.019966 -0.005136 34O 2pz 0.002618 -0.000374 0.003086 -0.001852 0.010300 0.000757 34O 2px -0.023283 -0.006062 -0.036735 0.027592 0.007763 0.000917 34O 2py 0.002571 0.000319 0.005848 -0.004956 -0.017454 -0.004452 34O 3pz -0.003981 0.001034 -0.000192 0.000966 0.000852 0.001146 34O 3px -0.008606 -0.001814 -0.006599 0.008038 -0.001202 -0.000916 34O 3py 0.008245 0.001447 0.001993 -0.003298 -0.001431 -0.000532 34O 1dz2 0.000867 0.000315 0.001235 -0.000955 -0.000225 0.000035 34O 1dxz -0.000123 -0.000006 -0.000078 0.000123 0.000352 0.000084 34O 1dyz 0.000164 -0.000032 0.000052 -0.000145 0.000052 -0.000042 34O 1dx2y2 -0.001193 -0.000255 -0.001904 0.001344 0.000097 0.000025 34O 1dxy 0.000915 0.000184 0.001199 -0.000991 -0.000649 -0.000171 34O 2dz2 0.002560 0.000487 0.004091 -0.002942 -0.000146 0.000045 34O 2dxz -0.000692 -0.000099 -0.001355 0.000546 0.001331 0.000281 34O 2dyz 0.000274 0.000224 0.001218 -0.000410 0.000164 0.000115 34O 2dx2y2 -0.003206 -0.000767 -0.004466 0.003757 -0.000332 -0.000121 34O 2dxy 0.003061 0.000935 0.005127 -0.003203 -0.001996 -0.000431 34O 1f0 -0.000001 -0.000016 -0.000038 0.000025 -0.000268 -0.000066 34O 1f+1 0.000639 0.000144 0.000931 -0.000686 0.000005 0.000004 34O 1f-1 -0.000170 -0.000058 -0.000266 0.000191 0.000133 0.000041 34O 1f+2 -0.000248 -0.000052 -0.000430 0.000285 0.000174 0.000034 34O 1f-2 -0.000215 -0.000067 -0.000359 0.000233 -0.000202 -0.000042 34O 1f+3 0.000584 0.000137 0.000884 -0.000643 0.000351 0.000094 34O 1f-3 -0.000745 -0.000194 -0.001119 0.000801 0.000417 0.000089 35O 1s 0.034503 0.047900 -0.007185 0.034271 0.008800 0.012566 35O 2s 0.081808 0.113601 -0.017033 0.081320 0.020998 0.030040 35O 3s -0.118640 -0.165070 0.024673 -0.118558 -0.031242 -0.045741 35O 4s -0.161722 -0.223193 0.033841 -0.159182 -0.045346 -0.058690 35O 5s -0.051595 -0.082442 0.011506 -0.064253 -0.017577 -0.039833 35O 1pz -0.002225 -0.004931 0.000129 -0.003730 0.020180 0.024552 35O 1px -0.027005 -0.038594 0.005417 -0.027764 0.006154 0.004611 35O 1py -0.011770 -0.017715 0.003668 -0.013043 0.014329 0.016390 35O 2pz -0.000253 -0.002087 -0.000243 -0.002215 0.017730 0.021697 35O 2px -0.022265 -0.033559 0.004685 -0.024652 0.004617 0.003271 35O 2py -0.008636 -0.013952 0.003002 -0.010844 0.012401 0.014336 35O 3pz -0.007645 -0.001634 0.001131 -0.002185 0.001787 0.009028 35O 3px -0.005800 -0.002370 0.001446 -0.006186 -0.001049 0.001085 35O 3py -0.007102 -0.002241 -0.000592 -0.003822 0.000525 0.005734 35O 1dz2 0.000703 0.001153 -0.000071 0.000754 -0.000107 0.000051 35O 1dxz -0.000611 -0.000776 0.000138 -0.000625 0.000614 0.000863 35O 1dyz -0.000437 -0.000400 -0.000003 -0.000413 0.000247 0.000508 35O 1dx2y2 -0.000831 -0.001268 0.000228 -0.000871 -0.000118 -0.000301 35O 1dxy -0.001301 -0.001799 0.000307 -0.001345 0.000372 0.000445 35O 2dz2 0.001965 0.002345 -0.000502 0.002156 -0.000024 -0.000190 35O 2dxz -0.002086 -0.003288 0.000553 -0.001945 0.002081 0.002746 35O 2dyz -0.001313 -0.002797 0.000550 -0.001385 0.000748 0.000491 35O 2dx2y2 -0.001805 -0.002378 0.000429 -0.002199 -0.000761 -0.001095 35O 2dxy -0.003566 -0.005449 0.000702 -0.003838 0.000920 0.000968 35O 1f0 0.000363 0.000539 -0.000080 0.000371 -0.000327 -0.000449 35O 1f+1 0.000555 0.000778 -0.000121 0.000560 0.000241 0.000355 35O 1f-1 0.000428 0.000682 -0.000099 0.000468 0.000116 0.000206 35O 1f+2 -0.000447 -0.000688 0.000118 -0.000461 0.000162 0.000206 35O 1f-2 -0.000237 -0.000323 0.000061 -0.000239 0.000453 0.000631 35O 1f+3 -0.000009 -0.000025 -0.000020 0.000002 0.000302 0.000434 35O 1f-3 0.000763 0.001074 -0.000152 0.000780 -0.000051 -0.000038 48 49 50 51 52 53 -0.71908 -0.71827 -0.55338 -0.53797 -0.53473 -0.53316 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000022 0.000035 0.006397 -0.000110 -0.000116 0.000037 0Cu 2s 0.000061 -0.000115 -0.020344 0.000364 0.000360 -0.000090 0Cu 3s -0.000180 0.000260 0.048584 -0.000808 -0.000898 0.000331 0Cu 4s -0.000061 0.000266 0.045962 -0.000937 -0.000752 0.000024 0Cu 5s 0.000705 -0.001229 -0.178326 0.003569 0.002588 -0.001750 0Cu 6s 0.003221 0.000327 -0.013536 -0.001526 0.001262 -0.014098 0Cu 1pz -0.002301 0.000124 0.000368 -0.012808 0.001599 -0.000716 0Cu 1px -0.001767 0.000048 -0.000866 -0.004004 0.000507 0.002707 0Cu 1py 0.005115 0.000065 -0.000192 -0.000169 -0.000018 -0.015230 0Cu 2pz 0.006223 -0.000334 -0.001012 0.035079 -0.004345 0.001973 0Cu 2px 0.004775 -0.000128 0.002408 0.010974 -0.001379 -0.007407 0Cu 2py -0.013835 -0.000174 0.000567 0.000462 0.000047 0.041827 0Cu 3pz 0.000462 -0.000034 -0.000074 0.002175 -0.000593 -0.000003 0Cu 3px 0.000371 -0.000020 -0.000051 0.000618 -0.000184 -0.000478 0Cu 3py -0.000989 -0.000024 -0.000309 0.000041 0.000020 0.001645 0Cu 1dz2 -0.000762 0.005544 -0.014368 0.007532 -0.022817 0.000056 0Cu 1dxz 0.001065 -0.000944 -0.018362 -0.011995 0.007288 -0.000356 0Cu 1dyz 0.000976 0.014319 -0.004083 -0.003161 -0.051751 0.002997 0Cu 1dx2y2 0.001542 0.001898 0.027307 -0.005054 -0.005806 0.002726 0Cu 1dxy -0.002877 0.005612 0.011251 -0.000992 -0.020861 -0.007275 0Cu 2dz2 -0.000442 0.003455 -0.008518 0.004447 -0.013752 0.000075 0Cu 2dxz 0.000621 -0.000581 -0.010970 -0.007100 0.004246 -0.000226 0Cu 2dyz 0.000528 0.008927 -0.002398 -0.001997 -0.031386 0.001888 0Cu 2dx2y2 0.000862 0.001176 0.016320 -0.003021 -0.003580 0.001699 0Cu 2dxy -0.001630 0.003509 0.006577 -0.000647 -0.012645 -0.004534 0Cu 3dz2 -0.000665 0.004414 -0.009904 0.004202 -0.015037 0.000045 0Cu 3dxz 0.000841 -0.000754 -0.012532 -0.006844 0.004685 -0.000101 0Cu 3dyz 0.000919 0.011465 -0.002896 -0.001795 -0.034885 0.001419 0Cu 3dx2y2 0.001410 0.001577 0.018516 -0.002843 -0.003945 0.001266 0Cu 3dxy -0.002542 0.004471 0.007915 -0.000548 -0.014011 -0.003420 0Cu 4pz -0.006580 0.000453 0.003011 -0.048507 0.007871 -0.001397 0Cu 4px -0.005178 0.000224 -0.006201 -0.014941 0.002582 0.009686 0Cu 4py 0.014334 0.000150 -0.000173 -0.000441 -0.000075 -0.050318 0Cu 4dz2 -0.001414 0.003433 -0.004157 -0.000212 -0.001923 -0.001028 0Cu 4dxz -0.000458 -0.000620 -0.003868 -0.003957 0.001796 0.001117 0Cu 4dyz -0.001914 0.009165 -0.001386 -0.011162 -0.002818 0.001142 0Cu 4dx2y2 0.002254 0.001504 0.007164 -0.003735 0.000755 -0.003182 0Cu 4dxy -0.000372 0.003489 0.008495 -0.004437 -0.001260 -0.006249 0Cu 1f0 0.000224 0.000032 0.000047 0.000190 -0.000001 -0.000499 0Cu 1f+1 0.000009 -0.000040 -0.000050 -0.000104 -0.000097 -0.000088 0Cu 1f-1 0.000120 0.000058 -0.000013 -0.000539 0.000103 -0.000693 0Cu 1f+2 0.000213 0.000028 -0.000070 0.000606 0.000021 -0.000165 0Cu 1f-2 0.000229 -0.000096 -0.000032 0.000058 -0.000112 -0.000677 0Cu 1f+3 -0.000173 0.000009 -0.000078 -0.000309 0.000022 0.000381 0Cu 1f-3 0.000059 0.000059 -0.000053 0.000019 0.000066 -0.000286 1Cu 1s 0.000026 0.000034 0.007122 0.000081 -0.000105 -0.000041 1Cu 2s -0.000073 -0.000110 -0.022431 -0.000271 0.000325 0.000096 1Cu 3s 0.000210 0.000256 0.054488 0.000590 -0.000818 -0.000369 1Cu 4s 0.000082 0.000239 0.049573 0.000729 -0.000674 -0.000008 1Cu 5s -0.000768 -0.001101 -0.197235 -0.002835 0.002395 0.001255 1Cu 6s -0.003218 0.000201 -0.014561 0.001821 0.001225 0.014763 1Cu 1pz -0.002303 0.000013 -0.000411 -0.013853 -0.000292 -0.000930 1Cu 1px -0.001776 -0.000045 0.000981 -0.004319 -0.000031 0.002876 1Cu 1py 0.005143 0.000102 0.000213 -0.000211 -0.000050 -0.016432 1Cu 2pz 0.006257 -0.000038 0.001134 0.038111 0.000764 0.002568 1Cu 2px 0.004820 0.000119 -0.002744 0.011893 0.000077 -0.007910 1Cu 2py -0.013975 -0.000278 -0.000633 0.000579 0.000139 0.045330 1Cu 3pz 0.000335 0.000009 0.000051 0.001577 0.000406 -0.000007 1Cu 3px 0.000275 0.000025 0.000178 0.000411 0.000101 -0.000319 1Cu 3py -0.000713 -0.000002 0.000359 0.000028 -0.000018 0.000855 1Cu 1dz2 0.000721 0.007947 -0.017818 -0.011703 -0.050612 0.000009 1Cu 1dxz -0.001129 -0.001198 -0.022340 0.014610 0.010491 0.000877 1Cu 1dyz -0.001289 0.020486 -0.005708 -0.004129 -0.123524 -0.002133 1Cu 1dx2y2 -0.001664 0.002695 0.033278 0.004519 -0.015499 -0.002707 1Cu 1dxy 0.002973 0.008149 0.013475 -0.001748 -0.049028 0.008649 1Cu 2dz2 0.000413 0.004757 -0.010667 -0.006846 -0.029165 -0.000034 1Cu 2dxz -0.000658 -0.000715 -0.013492 0.008583 0.005964 0.000531 1Cu 2dyz -0.000720 0.012266 -0.003363 -0.002214 -0.071235 -0.001372 1Cu 2dx2y2 -0.000930 0.001613 0.020102 0.002704 -0.008995 -0.001690 1Cu 2dxy 0.001678 0.004889 0.007996 -0.000935 -0.028296 0.005349 1Cu 3dz2 0.000597 0.004786 -0.011388 -0.005987 -0.023730 -0.000003 1Cu 3dxz -0.000837 -0.000727 -0.014274 0.007834 0.005404 0.000368 1Cu 3dyz -0.001098 0.012404 -0.003514 -0.001830 -0.057595 -0.000872 1Cu 3dx2y2 -0.001427 0.001685 0.021127 0.002418 -0.007122 -0.001163 1Cu 3dxy 0.002483 0.004929 0.008941 -0.000799 -0.022888 0.003821 1Cu 4pz -0.006453 -0.000049 -0.003025 -0.052096 -0.003250 -0.002226 1Cu 4px -0.005101 -0.000226 0.005603 -0.015993 -0.000795 0.009956 1Cu 4py 0.014172 0.000324 -0.000094 -0.000469 -0.000209 -0.053963 1Cu 4dz2 0.001342 0.003402 -0.005116 0.000353 -0.002800 0.001101 1Cu 4dxz 0.000494 -0.000542 -0.004919 0.003929 0.001703 -0.001353 1Cu 4dyz 0.001669 0.008975 -0.001737 0.011499 -0.005608 -0.000577 1Cu 4dx2y2 -0.002308 0.001413 0.008925 0.003701 0.000238 0.003806 1Cu 4dxy 0.000318 0.003410 0.009435 0.004406 -0.002278 0.006239 1Cu 1f0 0.000204 -0.000028 -0.000044 0.000173 -0.000036 -0.000498 1Cu 1f+1 0.000004 0.000041 0.000051 -0.000115 0.000132 -0.000088 1Cu 1f-1 0.000111 -0.000044 0.000011 -0.000547 -0.000065 -0.000697 1Cu 1f+2 0.000195 -0.000032 0.000063 0.000604 -0.000105 -0.000156 1Cu 1f-2 0.000213 0.000100 0.000034 0.000072 0.000141 -0.000695 1Cu 1f+3 -0.000165 -0.000010 0.000073 -0.000313 0.000015 0.000402 1Cu 1f-3 0.000061 -0.000057 0.000048 0.000011 -0.000089 -0.000317 2C 1s -0.009255 0.042140 0.016626 -0.013179 0.014070 -0.011957 2C 2s -0.019838 0.090291 0.035885 -0.028459 0.030378 -0.025801 2C 3s 0.030424 -0.137550 -0.052911 0.041707 -0.044798 0.037431 2C 4s 0.034429 -0.161639 -0.092369 0.074640 -0.078604 0.069890 2C 5s 0.008309 -0.025834 0.014064 -0.012719 -0.012034 -0.023109 2C 1pz 0.002458 -0.011075 0.048728 -0.048624 0.053644 -0.045128 2C 1px 0.000299 -0.001433 0.008528 -0.009759 0.008476 -0.007310 2C 1py 0.002107 -0.008944 0.029631 -0.028681 0.032792 -0.030887 2C 2pz 0.001587 -0.009604 0.027254 -0.028067 0.031264 -0.024926 2C 2px 0.000051 -0.001424 0.004984 -0.005367 0.004830 -0.003147 2C 2py 0.001998 -0.008046 0.014949 -0.015872 0.018147 -0.018601 2C 3pz 0.001674 -0.002533 0.015355 -0.013402 0.010379 -0.017533 2C 3px 0.000546 -0.000264 0.002255 -0.004379 0.002362 -0.005552 2C 3py -0.001313 -0.000561 0.011685 -0.008875 0.005701 -0.005047 2C 1dz2 0.000113 -0.000689 0.002100 -0.002174 0.002359 -0.001888 2C 1dxz 0.000049 -0.000249 0.000912 -0.000975 0.000978 -0.000868 2C 1dyz 0.000264 -0.001098 0.002804 -0.002822 0.003118 -0.002787 2C 1dx2y2 -0.000111 0.000324 -0.000949 0.000843 -0.001064 0.001084 2C 1dxy 0.000027 -0.000174 0.000511 -0.000573 0.000564 -0.000430 2C 2dz2 0.000319 -0.001516 -0.000043 -0.000141 0.000248 -0.000149 2C 2dxz 0.000108 -0.000547 -0.000307 -0.000402 0.000061 -0.000364 2C 2dyz 0.000272 -0.002148 0.000574 0.000030 0.000527 0.000412 2C 2dx2y2 -0.000140 0.000810 0.000115 0.000510 -0.000258 0.000514 2C 2dxy 0.000015 -0.000284 0.000158 0.000078 0.000072 0.000243 2C 1f0 0.000137 -0.000769 -0.000367 0.000257 -0.000275 0.000358 2C 1f+1 0.000038 -0.000285 -0.000100 -0.000053 -0.000061 0.000079 2C 1f-1 0.000503 -0.002361 -0.000941 0.000722 -0.000677 0.000636 2C 1f+2 -0.000221 0.000977 0.000286 -0.000244 0.000174 -0.000128 2C 1f-2 0.000424 -0.001984 -0.001056 0.000833 -0.000948 0.000818 2C 1f+3 -0.000234 0.001069 0.000611 -0.000569 0.000587 -0.000518 2C 1f-3 0.000275 -0.001251 -0.000618 0.000549 -0.000563 0.000479 3C 1s 0.061565 -0.044134 0.016279 -0.010048 -0.013397 0.016505 3C 2s 0.131932 -0.094576 0.035152 -0.021683 -0.028937 0.035654 3C 3s -0.202276 0.144530 -0.052195 0.031689 0.042964 -0.052387 3C 4s -0.229370 0.167399 -0.088966 0.057647 0.073768 -0.093611 3C 5s -0.042120 0.025918 0.021261 -0.017409 0.008798 0.028935 3C 1pz -0.012076 0.008512 0.026329 -0.022344 -0.029212 0.034320 3C 1px -0.007465 0.005210 0.016060 -0.012667 -0.014747 0.021753 3C 1py 0.016200 -0.011229 -0.047244 0.035178 0.050835 -0.064584 3C 2pz -0.009432 0.007215 0.013913 -0.013728 -0.016553 0.019548 3C 2px -0.005331 0.004040 0.008628 -0.007540 -0.008337 0.012924 3C 2py 0.011132 -0.009357 -0.027229 0.019832 0.030125 -0.037603 3C 3pz -0.000627 0.000459 0.011255 -0.003500 -0.006321 0.012323 3C 3px -0.001293 0.001042 0.007047 -0.001518 -0.001759 0.005926 3C 3py 0.003421 -0.001205 -0.017155 0.014080 0.011631 -0.022523 3C 1dz2 0.000302 -0.000192 -0.000578 0.000297 0.000644 -0.000954 3C 1dxz -0.000592 0.000434 0.000942 -0.000856 -0.001005 0.001183 3C 1dyz 0.001539 -0.001089 -0.002366 0.001888 0.002615 -0.003257 3C 1dx2y2 0.001023 -0.000730 -0.001940 0.001487 0.002133 -0.002672 3C 1dxy 0.000874 -0.000618 -0.001596 0.001238 0.001607 -0.002216 3C 2dz2 0.000425 -0.000535 0.000119 -0.000314 -0.000276 0.000811 3C 2dxz -0.000863 0.000735 0.000195 -0.000198 -0.000286 0.000465 3C 2dyz 0.001024 -0.001353 -0.001206 0.000275 0.001137 -0.000253 3C 2dx2y2 0.001304 -0.001094 -0.000274 0.000879 0.000848 -0.001399 3C 2dxy 0.001370 -0.001270 -0.000199 -0.000038 0.000086 -0.000051 3C 1f0 0.001258 -0.000928 0.000287 -0.000136 -0.000145 0.000228 3C 1f+1 -0.002143 0.001555 -0.000759 0.000507 0.000684 -0.000907 3C 1f-1 -0.000898 0.000630 -0.000457 0.000382 0.000446 -0.000413 3C 1f+2 0.003504 -0.002558 0.001086 -0.000653 -0.000810 0.001138 3C 1f-2 0.001231 -0.000928 0.000239 -0.000114 -0.000172 0.000210 3C 1f+3 -0.002484 0.001828 -0.000767 0.000515 0.000661 -0.000774 3C 1f-3 0.000077 -0.000080 -0.000097 0.000095 0.000222 -0.000267 4C 1s -0.003210 0.014298 -0.031285 0.029716 -0.031103 0.026948 4C 2s -0.006927 0.030885 -0.068145 0.064720 -0.067879 0.058698 4C 3s 0.011102 -0.050136 0.112124 -0.105117 0.115403 -0.095267 4C 4s 0.013621 -0.057204 0.158033 -0.160094 0.139399 -0.146833 4C 5s 0.001404 -0.019353 0.017669 -0.009800 0.018497 -0.005020 4C 1pz -0.012888 0.056200 0.009675 -0.006262 0.002139 0.003414 4C 1px -0.002913 0.011730 -0.002474 -0.002472 -0.005806 0.005884 4C 1py -0.007048 0.036292 0.003575 0.001920 -0.001575 -0.006208 4C 2pz -0.008379 0.034628 -0.003041 -0.000350 -0.010451 0.008001 4C 2px -0.002114 0.007147 -0.004379 0.004451 -0.007269 0.008601 4C 2py -0.004353 0.022335 -0.004358 0.006889 -0.009514 -0.000129 4C 3pz 0.000045 -0.008938 0.013489 -0.019351 -0.001756 -0.016339 4C 3px -0.000293 -0.001546 0.002032 0.001808 -0.002653 0.003186 4C 3py 0.004573 -0.006763 0.008115 -0.005252 -0.001701 -0.021175 4C 1dz2 0.000423 -0.001940 -0.001233 0.000480 -0.000603 0.000661 4C 1dxz 0.000253 -0.001161 -0.002259 0.001487 -0.001500 0.001470 4C 1dyz 0.000452 -0.002122 0.000149 -0.000603 0.000560 -0.000654 4C 1dx2y2 -0.000273 0.001374 0.003342 -0.002429 0.002276 -0.001982 4C 1dxy 0.000008 -0.000031 0.001474 -0.001301 0.001196 -0.001023 4C 2dz2 0.000113 -0.002684 -0.000056 -0.002210 0.001411 -0.000469 4C 2dxz -0.000052 -0.001403 -0.002971 0.002571 -0.000168 0.002802 4C 2dyz 0.001198 -0.003148 0.003486 -0.004231 0.003391 -0.005145 4C 2dx2y2 -0.000955 0.001893 0.004708 -0.004006 0.001257 -0.001685 4C 2dxy -0.000008 -0.000129 0.003619 -0.002599 0.001728 -0.002307 4C 1f0 -0.000093 0.000195 -0.001401 0.001131 -0.001223 0.001197 4C 1f+1 -0.000027 0.000117 -0.002558 0.002302 -0.001868 0.001888 4C 1f-1 -0.000247 0.000994 -0.001838 0.001515 -0.001765 0.001500 4C 1f+2 0.000037 -0.000397 0.002762 -0.002490 0.002330 -0.001943 4C 1f-2 -0.000126 0.000337 -0.000403 0.000298 -0.000355 0.000605 4C 1f+3 0.000028 0.000084 0.000248 -0.000103 0.000237 -0.000428 4C 1f-3 0.000010 -0.000082 -0.001849 0.001508 -0.001282 0.001462 5C 1s 0.021535 -0.015018 -0.030582 0.022406 0.029445 -0.037483 5C 2s 0.046471 -0.032436 -0.066615 0.048809 0.064272 -0.081655 5C 3s -0.074758 0.052356 0.109278 -0.079454 -0.109300 0.132414 5C 4s -0.088302 0.061708 0.156388 -0.120054 -0.131775 0.204167 5C 5s -0.010336 0.021079 0.016768 -0.002970 -0.016241 0.006158 5C 1pz 0.046612 -0.033291 0.005197 -0.008537 -0.003585 -0.004188 5C 1px 0.031905 -0.023114 -0.001601 0.001963 0.013890 -0.005673 5C 1py -0.081106 0.058363 -0.008818 -0.000468 0.002682 -0.004376 5C 2pz 0.031628 -0.021028 -0.001748 -0.002881 0.004659 -0.008500 5C 2px 0.019522 -0.013883 -0.002762 -0.001171 0.011019 -0.003455 5C 2py -0.054818 0.037083 0.002238 -0.005567 -0.009259 0.004299 5C 3pz -0.005656 0.005447 0.011090 -0.012001 0.000386 0.011165 5C 3px -0.004306 0.003228 0.005788 -0.011843 0.001062 0.013023 5C 3py 0.009867 -0.008532 -0.018547 0.005386 -0.000692 -0.030126 5C 1dz2 0.000144 -0.000062 -0.001845 0.000996 0.001278 -0.002010 5C 1dxz -0.001605 0.001219 -0.002201 0.001069 0.001548 -0.001899 5C 1dyz 0.002486 -0.001818 -0.000991 0.001039 0.001195 -0.001445 5C 1dx2y2 0.003130 -0.002363 0.003018 -0.001618 -0.001712 0.002399 5C 1dxy 0.002103 -0.001547 0.001115 -0.000415 -0.000840 0.000655 5C 2dz2 0.000829 -0.000458 -0.004136 0.001829 0.002134 -0.005675 5C 2dxz -0.003215 0.001820 -0.002691 0.000726 0.000267 -0.002156 5C 2dyz 0.004331 -0.002694 -0.004498 0.004117 0.002783 -0.006201 5C 2dx2y2 0.005357 -0.003166 0.004299 -0.002454 -0.000790 0.001932 5C 2dxy 0.004524 -0.002630 0.000177 0.000867 0.001963 -0.001529 5C 1f0 -0.001061 0.000688 -0.000074 0.000064 -0.000108 0.000091 5C 1f+1 -0.000145 0.000076 -0.001548 0.001121 0.000993 -0.001522 5C 1f-1 -0.000054 0.000023 0.000299 0.000035 -0.000268 0.000526 5C 1f+2 -0.001053 0.000744 0.001153 -0.000922 -0.001235 0.001170 5C 1f-2 -0.000672 0.000503 0.002450 -0.001512 -0.002025 0.002718 5C 1f+3 0.000690 -0.000493 -0.002613 0.001730 0.001855 -0.002838 5C 1f-3 -0.000258 0.000230 0.002486 -0.001602 -0.001987 0.002766 6C 1s -0.021332 -0.015253 -0.030573 -0.020050 0.031816 0.037103 6C 2s -0.046033 -0.032945 -0.066596 -0.043669 0.069440 0.080827 6C 3s 0.074073 0.053188 0.109240 0.070683 -0.117668 -0.131020 6C 4s 0.087346 0.062608 0.156474 0.109839 -0.144948 -0.202423 6C 5s 0.009940 0.021235 0.016673 0.002155 -0.016432 -0.005723 6C 1pz 0.046655 0.034337 -0.002381 -0.006968 -0.002395 -0.006764 6C 1px 0.030015 0.021889 -0.007270 -0.002845 0.006976 0.002504 6C 1py -0.080583 -0.059519 0.007053 -0.001515 0.001674 -0.002772 6C 2pz 0.031515 0.021560 0.003420 -0.002460 -0.008219 -0.010127 6C 2px 0.018685 0.013497 -0.002500 -0.004493 0.000704 0.001820 6C 2py -0.054368 -0.037719 -0.003310 -0.005334 0.012188 0.005291 6C 3pz -0.005516 -0.005418 -0.010528 -0.012301 0.000365 0.010946 6C 3px -0.004195 -0.003239 -0.008253 -0.012040 0.002726 0.013040 6C 3py 0.009627 0.008727 0.018311 0.005909 -0.000004 -0.029811 6C 1dz2 -0.000191 -0.000104 -0.001931 -0.000935 0.001549 0.002043 6C 1dxz 0.001652 0.001292 -0.002088 -0.000874 0.001436 0.001819 6C 1dyz -0.002396 -0.001789 -0.000894 -0.000911 0.001099 0.001360 6C 1dx2y2 -0.003006 -0.002321 0.003153 0.001520 -0.002157 -0.002479 6C 1dxy -0.002219 -0.001687 0.000920 0.000285 -0.000458 -0.000492 6C 2dz2 -0.000862 -0.000491 -0.003890 -0.001676 0.001715 0.005499 6C 2dxz 0.003245 0.001841 -0.003042 -0.000697 0.001265 0.002329 6C 2dyz -0.004207 -0.002704 -0.004838 -0.003971 0.004032 0.006309 6C 2dx2y2 -0.005206 -0.003196 0.003873 0.002314 0.000047 -0.001678 6C 2dxy -0.004638 -0.002718 0.000879 -0.000528 0.000424 0.001309 6C 1f0 -0.001094 -0.000738 -0.000061 0.000007 0.000408 0.000254 6C 1f+1 -0.000114 -0.000050 0.001650 0.001091 -0.001335 -0.001634 6C 1f-1 -0.000024 0.000000 -0.000260 0.000068 0.000169 0.000480 6C 1f+2 -0.000956 -0.000677 -0.000943 -0.000719 0.000860 0.000922 6C 1f-2 -0.000675 -0.000520 -0.002406 -0.001316 0.002105 0.002632 6C 1f+3 0.000769 0.000578 0.002855 0.001719 -0.002554 -0.003076 6C 1f-3 -0.000174 -0.000162 -0.002306 -0.001350 0.001758 0.002547 7C 1s 0.002949 0.015047 -0.031279 -0.031723 -0.028104 -0.026548 7C 2s 0.006366 0.032503 -0.068131 -0.069099 -0.061343 -0.057827 7C 3s -0.010215 -0.052848 0.112091 0.112583 0.104763 0.093853 7C 4s -0.012454 -0.059762 0.157997 0.168782 0.123195 0.144576 7C 5s -0.001117 -0.019755 0.017700 0.009912 0.017470 0.004026 7C 1pz -0.011953 -0.059606 -0.006644 -0.003927 0.005011 0.005504 7C 1px -0.002484 -0.010699 -0.007044 -0.010059 -0.014930 -0.000818 7C 1py -0.006354 -0.037809 -0.005471 0.000352 -0.002984 -0.007561 7C 2pz -0.007749 -0.036582 0.004853 0.002009 0.014025 0.009281 7C 2px -0.001928 -0.006990 -0.000848 0.000213 -0.004437 0.004555 7C 2py -0.003926 -0.023372 0.003405 0.006685 0.006507 -0.000929 7C 3pz -0.000258 0.009124 -0.012443 -0.018791 0.004777 -0.016032 7C 3px -0.000366 0.001544 -0.004217 0.001999 0.000237 0.003384 7C 3py 0.004346 0.006962 -0.008346 -0.004861 0.001972 -0.020826 7C 1dz2 -0.000376 -0.001955 -0.001349 -0.000625 -0.000811 -0.000716 7C 1dxz -0.000253 -0.001347 -0.002045 -0.001416 -0.000923 -0.001328 7C 1dyz -0.000413 -0.002225 0.000140 0.000632 0.000488 0.000632 7C 1dx2y2 0.000249 0.001429 0.003343 0.002597 0.002055 0.001934 7C 1dxy -0.000024 -0.000123 0.001644 0.001503 0.001399 0.001142 7C 2dz2 -0.000059 -0.002872 0.000397 0.002483 0.002162 0.000633 7C 2dxz 0.000067 -0.001455 -0.003719 -0.002875 -0.001613 -0.003067 7C 2dyz -0.001129 -0.003297 0.003548 0.004507 0.003064 0.005067 7C 2dx2y2 0.000924 0.002045 0.004641 0.004063 0.000821 0.001574 7C 2dxy 0.000023 -0.000058 0.003039 0.002378 0.000089 0.002116 7C 1f0 -0.000080 -0.000140 0.001215 0.001046 0.000747 0.001031 7C 1f+1 -0.000032 -0.000176 0.002716 0.002554 0.001953 0.001982 7C 1f-1 -0.000225 -0.001027 0.001852 0.001650 0.001621 0.001499 7C 1f+2 0.000021 0.000356 -0.002573 -0.002459 -0.001700 -0.001752 7C 1f-2 -0.000130 -0.000415 0.000532 0.000427 0.000601 0.000680 7C 1f+3 0.000018 -0.000158 -0.000020 0.000100 0.000242 -0.000255 7C 1f-3 0.000007 0.000069 0.001975 0.001718 0.001400 0.001543 8C 1s -0.060942 -0.044795 0.016289 0.008952 -0.014469 -0.016345 8C 2s -0.130595 -0.095991 0.035172 0.019316 -0.031250 -0.035308 8C 3s 0.200215 0.146682 -0.052219 -0.028175 0.046345 0.051860 8C 4s 0.227057 0.169930 -0.089051 -0.051634 0.079967 0.092812 8C 5s 0.041700 0.026355 0.021797 0.018444 0.006199 -0.028668 8C 1pz -0.011871 -0.008559 -0.025572 -0.019687 0.029677 0.033146 8C 1px -0.007671 -0.005546 -0.018487 -0.012668 0.022385 0.024134 8C 1py 0.015987 0.011353 0.046771 0.030966 -0.053495 -0.063434 8C 2pz -0.009308 -0.007285 -0.013386 -0.012197 0.016707 0.018696 8C 2px -0.005425 -0.004228 -0.010253 -0.007672 0.013306 0.014627 8C 2py 0.011016 0.009501 0.026901 0.017339 -0.031514 -0.036791 8C 3pz -0.000588 -0.000515 -0.011164 -0.002870 0.006273 0.012006 8C 3px -0.001455 -0.001191 -0.007528 -0.001920 0.003719 0.006536 8C 3py 0.003356 0.001184 0.017138 0.013130 -0.012977 -0.022222 8C 1dz2 -0.000306 -0.000204 -0.000567 -0.000238 0.000652 0.000926 8C 1dxz 0.000600 0.000451 0.000941 0.000772 -0.001093 -0.001157 8C 1dyz -0.001497 -0.001082 -0.002325 -0.001666 0.002706 0.003184 8C 1dx2y2 -0.000986 -0.000719 -0.001906 -0.001308 0.002204 0.002616 8C 1dxy -0.000928 -0.000679 -0.001702 -0.001159 0.002038 0.002300 8C 2dz2 -0.000423 -0.000541 0.000091 0.000262 -0.000215 -0.000756 8C 2dxz 0.000887 0.000775 0.000231 0.000208 -0.000446 -0.000506 8C 2dyz -0.000974 -0.001346 -0.001151 -0.000153 0.001035 0.000172 8C 2dx2y2 -0.001267 -0.001092 -0.000183 -0.000758 0.000713 0.001268 8C 2dxy -0.001483 -0.001376 -0.000282 -0.000015 0.000339 0.000142 8C 1f0 0.001191 0.000901 -0.000268 -0.000112 0.000136 0.000201 8C 1f+1 -0.002090 -0.001555 0.000756 0.000450 -0.000746 -0.000893 8C 1f-1 -0.000894 -0.000646 0.000420 0.000329 -0.000392 -0.000369 8C 1f+2 0.003525 0.002635 -0.001166 -0.000630 0.001049 0.001220 8C 1f-2 0.001246 0.000964 -0.000195 -0.000081 0.000057 0.000165 8C 1f+3 -0.002418 -0.001828 0.000700 0.000422 -0.000564 -0.000691 8C 1f-3 0.000088 0.000087 0.000021 0.000041 -0.000049 -0.000183 9C 1s 0.008502 0.044311 0.016609 0.014104 0.012736 0.011766 9C 2s 0.018225 0.094942 0.035847 0.030455 0.027497 0.025386 9C 3s -0.027945 -0.144568 -0.052781 -0.044567 -0.040513 -0.036765 9C 4s -0.031634 -0.170180 -0.092564 -0.080125 -0.071241 -0.069008 9C 5s -0.007617 -0.027190 0.013623 0.012062 -0.013819 0.023197 9C 1pz 0.002253 0.011617 -0.047825 -0.051215 -0.046529 -0.043713 9C 1px 0.000295 0.001683 -0.011156 -0.012704 -0.013631 -0.009282 9C 1py 0.001937 0.009382 -0.030141 -0.031233 -0.031017 -0.030849 9C 2pz 0.001439 0.010107 -0.026576 -0.029416 -0.026943 -0.024058 9C 2px 0.000026 0.001509 -0.006758 -0.007268 -0.008315 -0.004439 9C 2py 0.001859 0.008469 -0.015253 -0.017282 -0.017260 -0.018582 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35O 3s 0.006444 0.033964 -0.046177 -0.057586 -0.053478 -0.047758 35O 4s 0.008466 0.044864 -0.086463 -0.088917 -0.083848 -0.072964 35O 5s 0.005274 0.029621 -0.042102 -0.081003 -0.053542 -0.070785 35O 1pz -0.004407 -0.017645 0.033392 0.021661 0.031174 0.026884 35O 1px -0.001225 -0.003005 0.082974 0.086572 0.081770 0.072919 35O 1py -0.000576 -0.011280 0.054314 0.056309 0.051642 0.031083 35O 2pz -0.003844 -0.015044 0.028668 0.018475 0.025850 0.023323 35O 2px -0.000960 -0.001827 0.062759 0.064174 0.062876 0.054690 35O 2py -0.000551 -0.009424 0.043074 0.044372 0.040765 0.023400 35O 3pz -0.000676 -0.005003 -0.005036 0.005874 0.002502 0.008205 35O 3px 0.000803 0.003548 0.014348 0.026712 0.028649 0.019302 35O 3py -0.001108 -0.001608 0.003937 0.015753 0.013135 0.011471 35O 1dz2 0.000062 0.000004 -0.001542 -0.001224 -0.001394 -0.001175 35O 1dxz -0.000110 -0.000573 0.000408 0.000403 0.000479 0.000443 35O 1dyz -0.000117 -0.000275 -0.000127 0.000149 -0.000089 0.000350 35O 1dx2y2 0.000060 0.000207 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1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000072 -0.000194 0.008376 -0.000066 0.000166 -0.000023 0Cu 2s 0.000221 0.000622 -0.026764 0.000212 -0.000453 0.000075 0Cu 3s -0.000567 -0.001470 0.063468 -0.000502 0.001402 -0.000176 0Cu 4s -0.000429 -0.001471 0.063198 -0.000510 0.000550 -0.000177 0Cu 5s 0.001022 0.005562 -0.251633 0.002329 0.005038 -0.000116 0Cu 6s 0.000891 0.000644 -0.027558 0.000402 -0.014981 0.000758 0Cu 1pz 0.003832 0.007322 0.001024 -0.000103 -0.003353 -0.018929 0Cu 1px 0.001101 0.002548 -0.003023 0.000007 0.002630 -0.006591 0Cu 1py 0.000105 -0.000205 -0.000661 0.000097 -0.020168 0.002390 0Cu 2pz -0.010422 -0.020209 -0.002839 0.000295 0.009251 0.052188 0Cu 2px -0.002993 -0.007035 0.008414 -0.000018 -0.007245 0.018181 0Cu 2py -0.000295 0.000575 0.001893 -0.000270 0.055612 -0.006595 0Cu 3pz -0.001440 0.000038 -0.000023 -0.000090 0.000306 0.002177 0Cu 3px -0.000426 0.000030 -0.000224 -0.000017 -0.000268 0.000683 0Cu 3py 0.000058 -0.000085 -0.000506 0.000005 0.002225 -0.000229 0Cu 1dz2 -0.002533 0.007501 -0.025397 -0.038005 0.001746 0.005939 0Cu 1dxz 0.013474 -0.008349 -0.033993 0.004949 -0.002257 -0.010338 0Cu 1dyz 0.017518 0.002685 -0.007113 -0.101436 0.005307 -0.003416 0Cu 1dx2y2 0.006451 -0.003466 0.049357 -0.013252 0.003744 -0.004237 0Cu 1dxy 0.005955 0.001047 0.020420 -0.039808 -0.017604 0.001412 0Cu 2dz2 -0.001253 0.004280 -0.015017 -0.022967 0.001085 0.003695 0Cu 2dxz 0.007773 -0.004712 -0.020126 0.002957 -0.001371 -0.006432 0Cu 2dyz 0.010688 0.001603 -0.004206 -0.061245 0.003269 -0.002237 0Cu 2dx2y2 0.003787 -0.001941 0.029267 -0.008022 0.002310 -0.002677 0Cu 2dxy 0.003678 0.000619 0.011978 -0.024049 -0.010875 0.000811 0Cu 3dz2 -0.000982 0.004807 -0.015187 -0.023258 0.000826 0.002280 0Cu 3dxz 0.007694 -0.005111 -0.020363 0.003205 -0.000910 -0.004066 0Cu 3dyz 0.011135 0.002117 -0.004190 -0.062059 0.002181 -0.000905 0Cu 3dx2y2 0.003758 -0.002187 0.029433 -0.008033 0.001580 -0.001494 0Cu 3dxy 0.003761 0.000785 0.012291 -0.024334 -0.006932 0.000773 0Cu 4pz 0.020958 0.016877 0.001593 -0.000738 -0.010545 -0.066245 0Cu 4px 0.006525 0.005917 -0.002266 -0.000312 0.005844 -0.022565 0Cu 4py -0.000484 0.000321 0.001747 0.000581 -0.070307 0.008826 0Cu 4dz2 -0.001811 0.004427 -0.010083 -0.005098 -0.001323 -0.006670 0Cu 4dxz 0.004045 -0.002435 -0.011594 0.000794 0.003853 0.003575 0Cu 4dyz 0.003944 0.007528 -0.003430 -0.012465 -0.002464 -0.014446 0Cu 4dx2y2 0.002849 -0.001662 0.017762 -0.001483 -0.008215 0.000657 0Cu 4dxy 0.000959 0.002696 0.013242 -0.004591 -0.003813 -0.005687 0Cu 1f0 -0.000111 -0.000069 -0.000016 0.000056 -0.000643 0.000309 0Cu 1f+1 -0.000169 0.000311 0.000007 -0.000062 -0.000151 -0.000420 0Cu 1f-1 0.000066 0.000389 -0.000005 0.000078 -0.001047 -0.000793 0Cu 1f+2 0.000028 -0.000610 0.000003 0.000048 -0.000057 0.001217 0Cu 1f-2 0.000057 -0.000092 0.000000 -0.000146 -0.000905 0.000281 0Cu 1f+3 -0.000024 0.000319 0.000018 0.000015 0.000475 -0.000683 0Cu 1f-3 -0.000021 -0.000022 0.000010 0.000089 -0.000408 0.000073 1Cu 1s -0.000092 0.000159 -0.008045 0.000055 0.000155 -0.000038 1Cu 2s 0.000280 -0.000505 0.025469 -0.000178 -0.000411 0.000121 1Cu 3s -0.000719 0.001208 -0.061393 0.000420 0.001326 -0.000295 1Cu 4s -0.000549 0.001185 -0.058712 0.000435 0.000460 -0.000286 1Cu 5s 0.001475 -0.004693 0.239669 -0.002168 0.005371 0.000449 1Cu 6s 0.000501 -0.000492 0.023781 -0.000059 -0.013192 0.000816 1Cu 1pz -0.003942 0.007885 0.000830 -0.000050 0.003349 0.018610 1Cu 1px -0.001224 0.002768 -0.002540 -0.000002 -0.002602 0.006485 1Cu 1py 0.000357 -0.000282 -0.000571 -0.000039 0.019777 -0.002405 1Cu 2pz 0.010784 -0.021856 -0.002312 0.000145 -0.009277 -0.051522 1Cu 2px 0.003351 -0.007674 0.007104 0.000003 0.007203 -0.017961 1Cu 2py -0.000979 0.000790 0.001642 0.000103 -0.054762 0.006661 1Cu 3pz 0.001138 0.000476 0.000052 -0.000073 -0.000154 -0.001233 1Cu 3px 0.000333 0.000168 -0.000420 0.000007 0.000116 -0.000355 1Cu 3py -0.000070 -0.000081 -0.000503 0.000032 -0.001204 0.000155 1Cu 1dz2 0.006337 -0.007841 0.027136 0.072665 0.001715 0.003094 1Cu 1dxz 0.012612 0.010169 0.036354 -0.009110 -0.001122 -0.005733 1Cu 1dyz 0.040118 -0.000527 0.007781 0.185269 0.004706 -0.001806 1Cu 1dx2y2 0.009189 0.004098 -0.052777 0.025148 0.001919 -0.002134 1Cu 1dxy 0.014741 -0.000274 -0.021818 0.073303 -0.012305 0.000644 1Cu 2dz2 0.003720 -0.004386 0.016084 0.041474 0.001052 0.002023 1Cu 2dxz 0.007266 0.005701 0.021580 -0.005149 -0.000718 -0.003716 1Cu 2dyz 0.023268 -0.000225 0.004594 0.105770 0.002887 -0.001273 1Cu 2dx2y2 0.005294 0.002303 -0.031373 0.014373 0.001240 -0.001441 1Cu 2dxy 0.008557 -0.000117 -0.012859 0.041882 -0.007713 0.000365 1Cu 3dz2 0.002274 -0.004511 0.015176 0.030150 0.000719 0.000801 1Cu 3dxz 0.006977 0.005799 0.020408 -0.003816 -0.000306 -0.001575 1Cu 3dyz 0.018504 -0.000236 0.004168 0.076973 0.001745 0.000029 1Cu 3dx2y2 0.004452 0.002491 -0.029507 0.010566 0.000639 -0.000372 1Cu 3dxy 0.006679 -0.000095 -0.012342 0.030464 -0.003904 0.000373 1Cu 4pz -0.020452 0.018044 0.000645 -0.000377 0.010647 0.065336 1Cu 4px -0.006624 0.006384 0.000234 -0.000385 -0.005858 0.022317 1Cu 4py 0.001896 -0.000063 0.002088 -0.000026 0.069082 -0.009239 1Cu 4dz2 -0.001214 -0.004798 0.010071 0.003384 -0.001307 -0.007103 1Cu 4dxz 0.003691 0.003014 0.011871 -0.000718 0.004336 0.004700 1Cu 4dyz 0.004792 -0.007348 0.003303 0.007853 -0.003035 -0.012903 1Cu 4dx2y2 0.002562 0.002081 -0.018169 0.001038 -0.008375 0.001503 1Cu 4dxy 0.001023 -0.002762 -0.012477 0.002775 -0.002154 -0.005307 1Cu 1f0 0.000120 -0.000054 -0.000031 0.000028 0.000581 -0.000260 1Cu 1f+1 0.000146 0.000344 0.000019 -0.000030 0.000142 0.000398 1Cu 1f-1 -0.000038 0.000404 -0.000002 0.000037 0.000935 0.000719 1Cu 1f+2 -0.000010 -0.000638 0.000028 0.000024 0.000044 -0.001097 1Cu 1f-2 -0.000044 -0.000107 0.000007 -0.000083 0.000818 -0.000255 1Cu 1f+3 0.000006 0.000334 0.000043 0.000007 -0.000440 0.000619 1Cu 1f-3 0.000037 -0.000016 0.000027 0.000040 0.000389 -0.000066 2C 1s -0.004152 0.008967 0.000297 0.001209 0.000188 0.000091 2C 2s -0.008964 0.019365 0.000647 0.002617 0.000405 0.000199 2C 3s 0.013216 -0.027996 -0.000890 -0.003960 -0.000676 -0.000494 2C 4s 0.023312 -0.053736 -0.002005 -0.006398 -0.001115 0.000222 2C 5s 0.003582 0.025753 -0.009850 0.001557 0.005480 0.010130 2C 1pz -0.018718 0.040887 -0.010039 -0.003663 0.016634 0.017871 2C 1px 0.002040 0.005944 0.038269 0.046822 -0.049219 -0.055057 2C 1py -0.009479 0.023261 0.008989 0.016850 -0.009712 -0.011837 2C 2pz -0.011377 0.023031 -0.007459 -0.002812 0.011548 0.013779 2C 2px 0.001430 0.002848 0.026328 0.033311 -0.035574 -0.040636 2C 2py -0.005205 0.012631 0.005908 0.012197 -0.007305 -0.009011 2C 3pz -0.003932 0.015743 -0.003856 -0.000329 0.008844 0.006666 2C 3px 0.001549 0.004164 0.008166 0.013746 -0.018352 -0.015254 2C 3py -0.002110 0.009406 0.000355 0.003717 -0.001518 0.000095 2C 1dz2 -0.000868 0.001817 -0.000795 -0.000384 0.000872 0.000965 2C 1dxz -0.000130 0.000653 0.001359 0.001474 -0.001231 -0.001390 2C 1dyz -0.000940 0.002303 0.000559 0.001219 -0.000605 -0.000753 2C 1dx2y2 0.000419 -0.000690 0.000649 0.000604 -0.000911 -0.001072 2C 1dxy -0.000158 0.000472 0.000009 -0.000237 0.000431 0.000642 2C 2dz2 -0.000361 -0.000013 -0.001081 -0.000736 0.001324 0.001414 2C 2dxz 0.000426 0.000342 0.001828 0.002084 -0.002598 -0.002593 2C 2dyz -0.000362 -0.000782 0.000001 0.000270 0.000090 0.000248 2C 2dx2y2 0.000033 -0.000356 0.000107 -0.000195 -0.000038 0.000122 2C 2dxy 0.000348 -0.000409 0.001392 0.001373 -0.001940 -0.002101 2C 1f0 -0.000026 -0.000098 -0.000678 -0.000709 0.000762 0.000846 2C 1f+1 0.000095 -0.000017 0.000705 0.000748 -0.000812 -0.000857 2C 1f-1 0.000150 -0.000488 -0.000378 -0.000387 0.000372 0.000427 2C 1f+2 -0.000003 0.000188 0.000171 0.000170 -0.000254 -0.000258 2C 1f-2 0.000410 -0.000666 0.000962 0.000935 -0.001089 -0.001213 2C 1f+3 -0.000124 0.000370 0.000429 0.000543 -0.000500 -0.000569 2C 1f-3 0.000124 -0.000401 -0.000221 -0.000241 0.000199 0.000208 3C 1s 0.003281 0.007508 0.000468 -0.001258 0.000064 -0.000010 3C 2s 0.007085 0.016219 0.001002 -0.002718 0.000131 -0.000025 3C 3s -0.010587 -0.023716 -0.001355 0.004099 0.000195 -0.000184 3C 4s -0.017652 -0.043759 -0.003596 0.007125 -0.002683 0.001472 3C 5s -0.004554 0.020838 0.012888 -0.006858 -0.000821 -0.012200 3C 1pz 0.006818 0.019885 -0.010417 0.007648 -0.016402 0.015822 3C 1px 0.007132 0.012032 0.038446 -0.049903 0.054331 -0.051032 3C 1py -0.012924 -0.032036 0.004796 0.001339 0.010161 -0.009913 3C 2pz 0.004173 0.012348 -0.007448 0.005639 -0.013520 0.012093 3C 2px 0.004159 0.007280 0.026687 -0.035881 0.039953 -0.036764 3C 2py -0.008240 -0.017705 0.003746 0.000901 0.008757 -0.007907 3C 3pz 0.000382 0.004525 -0.000943 0.002019 -0.003162 0.004621 3C 3px 0.003347 0.002832 0.009769 -0.014503 0.016025 -0.020370 3C 3py -0.001820 -0.015472 -0.001496 0.001530 0.003378 -0.001177 3C 1dz2 -0.000163 -0.000328 0.000260 -0.000431 0.000734 -0.000656 3C 1dxz 0.000295 0.000741 -0.000137 0.000223 -0.000691 0.000567 3C 1dyz -0.000644 -0.001694 0.000494 -0.000081 0.000666 -0.000623 3C 1dx2y2 -0.000533 -0.001310 0.000266 0.000259 0.000141 -0.000128 3C 1dxy -0.000551 -0.001151 -0.001646 0.001981 -0.001811 0.001624 3C 2dz2 -0.000136 0.000544 -0.000309 0.000358 -0.000695 0.000598 3C 2dxz 0.000295 0.000209 0.000797 -0.001040 0.001336 -0.001017 3C 2dyz -0.000340 0.000100 0.000936 -0.000473 0.001445 -0.001388 3C 2dx2y2 -0.000058 -0.000556 0.001185 -0.000816 0.002024 -0.001766 3C 2dxy -0.000489 0.000161 -0.001729 0.002009 -0.002238 0.002133 3C 1f0 0.000045 0.000093 -0.000004 0.000066 -0.000039 0.000020 3C 1f+1 -0.000177 -0.000386 -0.000099 0.000148 -0.000067 0.000069 3C 1f-1 -0.000089 -0.000300 0.000454 -0.000425 0.000578 -0.000520 3C 1f+2 0.000237 0.000522 0.000724 -0.000825 0.000935 -0.000863 3C 1f-2 -0.000024 0.000048 -0.000652 0.000724 -0.000760 0.000689 3C 1f+3 -0.000071 -0.000372 0.000578 -0.000609 0.000767 -0.000710 3C 1f-3 -0.000009 -0.000043 0.000844 -0.000848 0.001055 -0.000970 4C 1s 0.009006 -0.020395 -0.001688 -0.005568 0.001173 0.001328 4C 2s 0.019635 -0.044429 -0.003687 -0.012201 0.002577 0.002897 4C 3s -0.032039 0.072054 0.006609 0.021618 -0.005612 -0.005717 4C 4s -0.048781 0.112075 0.006464 0.023126 0.001581 -0.001206 4C 5s -0.011477 0.000490 0.003579 0.004098 0.007169 0.011943 4C 1pz -0.004551 -0.002475 -0.034326 -0.035583 0.030654 0.034785 4C 1px 0.021475 -0.007915 0.110410 0.102227 -0.107669 -0.116213 4C 1py 0.006065 -0.009643 0.022530 0.020189 -0.023865 -0.025862 4C 2pz -0.000394 -0.008565 -0.021590 -0.022576 0.021155 0.023458 4C 2px 0.011956 -0.006129 0.065610 0.058113 -0.068828 -0.073586 4C 2py 0.004822 -0.011297 0.013142 0.010492 -0.014829 -0.015742 4C 3pz -0.000875 0.027791 -0.014814 0.001211 0.006519 0.011812 4C 3px 0.000055 0.001464 0.026779 0.010084 0.005099 0.004674 4C 3py -0.000355 0.013896 0.002557 0.005601 0.005769 0.007732 4C 1dz2 -0.000261 -0.000236 -0.001415 -0.000636 0.000734 0.001096 4C 1dxz 0.001238 -0.001133 0.002704 0.001945 -0.001810 -0.002300 4C 1dyz -0.000122 0.000246 0.000113 0.000500 -0.000014 -0.000450 4C 1dx2y2 -0.000642 0.001503 0.000076 -0.000206 0.000449 -0.000182 4C 1dxy 0.000182 0.000625 0.001959 0.001357 -0.001934 -0.000981 4C 2dz2 0.000681 0.002213 0.005157 0.005132 -0.003533 -0.002814 4C 2dxz -0.000654 0.000087 -0.007902 -0.006680 0.004627 0.003456 4C 2dyz -0.000786 0.003799 0.000821 0.001178 0.000808 -0.001205 4C 2dx2y2 -0.001087 0.001856 -0.000788 -0.001011 0.001828 0.000043 4C 2dxy -0.002482 0.002238 -0.006903 -0.006320 0.002843 0.006517 4C 1f0 0.000438 -0.000747 0.001106 0.000962 -0.001422 -0.001154 4C 1f+1 0.000608 -0.001307 -0.001021 -0.001120 0.001137 0.000894 4C 1f-1 0.000525 -0.001203 -0.000262 -0.000421 0.000463 0.000277 4C 1f+2 -0.000898 0.001633 -0.001391 -0.001158 0.001888 0.001829 4C 1f-2 0.000094 -0.000194 -0.000714 -0.000739 0.000341 0.000711 4C 1f+3 -0.000261 0.000017 -0.001754 -0.001609 0.001727 0.002355 4C 1f-3 0.000277 -0.000726 -0.001233 -0.001256 0.001392 0.001680 5C 1s -0.007354 -0.017080 -0.001523 0.005250 -0.001053 0.000999 5C 2s -0.016041 -0.037220 -0.003335 0.011520 -0.002294 0.002183 5C 3s 0.026312 0.060920 0.004984 -0.019802 0.002521 -0.002543 5C 4s 0.039364 0.090572 0.011671 -0.026509 0.014226 -0.013428 5C 5s 0.010726 -0.000651 -0.001505 -0.004684 0.002356 -0.012600 5C 1pz -0.003920 0.000859 -0.034443 0.033239 -0.035187 0.032347 5C 1px 0.008919 -0.002018 0.109100 -0.104032 0.117537 -0.107992 5C 1py 0.003184 0.008145 0.021018 -0.022934 0.021033 -0.018407 5C 2pz -0.003009 -0.002152 -0.020865 0.020006 -0.022414 0.020399 5C 2px 0.005133 -0.003596 0.066773 -0.060873 0.077730 -0.069712 5C 2py 0.002838 0.010996 0.012920 -0.014278 0.013394 -0.011085 5C 3pz -0.000019 0.015631 -0.003868 -0.000912 -0.000500 -0.009831 5C 3px -0.000561 0.010576 0.031445 -0.012506 -0.002407 -0.002411 5C 3py 0.000825 -0.016221 -0.001797 0.004128 -0.000785 0.014622 5C 1dz2 -0.000555 -0.000708 -0.001030 0.000705 -0.000499 0.000962 5C 1dxz -0.000022 -0.000717 0.001292 -0.001116 0.000669 -0.001486 5C 1dyz -0.000067 -0.000574 0.001107 -0.000399 0.000840 -0.000723 5C 1dx2y2 0.000732 0.001110 0.001583 -0.000755 0.001222 -0.001005 5C 1dxy -0.000306 0.000256 -0.002630 0.002077 -0.002543 0.001502 5C 2dz2 -0.000805 -0.000734 0.002836 -0.002809 0.002245 -0.000372 5C 2dxz -0.000674 0.000255 -0.004378 0.003810 -0.004212 0.001332 5C 2dyz -0.001178 -0.003769 -0.004333 0.004078 -0.003019 0.003424 5C 2dx2y2 0.000515 0.000412 -0.004625 0.005281 -0.003154 0.002941 5C 2dxy 0.001069 -0.000964 0.007508 -0.006483 0.002400 -0.005420 5C 1f0 0.000055 0.000105 0.001200 -0.001184 0.001740 -0.001162 5C 1f+1 -0.000341 -0.000676 -0.001069 0.001081 -0.001623 0.001114 5C 1f-1 0.000120 -0.000032 -0.000159 0.000155 -0.000170 -0.000057 5C 1f+2 0.000269 0.000818 -0.001492 0.001344 -0.001858 0.001547 5C 1f-2 0.000439 0.001059 -0.000467 0.000312 -0.000795 0.000907 5C 1f+3 -0.000652 -0.001156 -0.001909 0.001983 -0.002139 0.002373 5C 1f-3 0.000535 0.000976 -0.000976 0.000851 -0.000976 0.001054 6C 1s -0.008857 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-0.000139 -0.000202 -0.000991 32O 1f0 -0.001220 -0.001172 -0.000254 -0.000079 -0.000020 -0.000255 32O 1f+1 -0.001292 -0.001277 0.000108 -0.000058 -0.000019 -0.000301 32O 1f-1 -0.001296 -0.001231 -0.000253 -0.000087 0.000057 -0.000253 32O 1f+2 -0.000257 -0.000219 0.000111 -0.000002 0.000001 0.000009 32O 1f-2 0.002031 0.001941 -0.000006 0.000135 0.000078 0.000382 32O 1f+3 -0.000177 -0.000178 0.000006 -0.000023 -0.000067 -0.000049 32O 1f-3 -0.001026 -0.000979 0.000165 -0.000079 -0.000108 -0.000178 33O 1s -0.005404 -0.010919 0.008997 0.013280 0.011453 0.012582 33O 2s -0.012879 -0.026127 0.021335 0.031743 0.027276 0.029967 33O 3s 0.018529 0.039086 -0.029375 -0.047169 -0.039103 -0.043004 33O 4s 0.032191 0.058039 -0.056133 -0.073502 -0.066188 -0.073104 33O 5s 0.021478 0.064248 -0.023183 -0.055290 -0.057856 -0.059351 33O 1pz -0.030588 -0.046944 0.105443 0.104265 0.105190 0.102379 33O 1px 0.027127 0.041976 -0.060420 -0.067225 -0.063007 -0.075855 33O 1py -0.009710 -0.017458 0.040636 0.034929 0.024276 0.045083 33O 2pz -0.024529 -0.036490 0.088234 0.084653 0.085279 0.082827 33O 2px 0.020537 0.030194 -0.048863 -0.053359 -0.048137 -0.058740 33O 2py -0.008273 -0.014767 0.034789 0.028651 0.020532 0.037686 33O 3pz -0.003146 -0.014366 0.011794 0.031427 0.036301 0.035270 33O 3px 0.006744 0.008622 -0.016668 -0.026190 -0.019252 -0.023544 33O 3py 0.000879 -0.008268 -0.000489 0.008032 0.008980 0.016283 33O 1dz2 -0.000155 -0.000354 0.000659 0.000708 0.000799 0.001089 33O 1dxz 0.000830 0.001454 -0.002771 -0.002692 -0.002692 -0.002725 33O 1dyz -0.000095 -0.000424 0.000408 0.000424 0.000894 0.000915 33O 1dx2y2 -0.000498 -0.000780 0.001297 0.001151 0.000950 0.001351 33O 1dxy 0.000160 0.000398 -0.000781 -0.000811 -0.000613 -0.000811 33O 2dz2 0.000028 0.000567 0.000063 0.000367 -0.000861 -0.000665 33O 2dxz 0.001363 0.002244 -0.004668 -0.004989 -0.004183 -0.004629 33O 2dyz 0.000376 0.001570 -0.000988 -0.000825 -0.002058 -0.002402 33O 2dx2y2 -0.000639 -0.001795 0.002620 0.002719 0.002532 0.003035 33O 2dxy 0.000255 0.000694 -0.000818 -0.000759 -0.000878 -0.000724 33O 1f0 0.000005 -0.000005 0.000057 0.000043 0.000118 -0.000028 33O 1f+1 0.000279 0.000410 -0.000959 -0.000985 -0.000927 -0.000940 33O 1f-1 -0.000153 -0.000311 0.000395 0.000539 0.000442 0.000508 33O 1f+2 -0.000188 -0.000217 0.000525 0.000538 0.000499 0.000524 33O 1f-2 0.000119 0.000223 -0.000438 -0.000382 -0.000338 -0.000440 33O 1f+3 -0.000050 -0.000073 0.000066 0.000136 0.000135 0.000092 33O 1f-3 0.000119 0.000143 -0.000349 -0.000338 -0.000313 -0.000355 34O 1s 0.005478 -0.007827 -0.007273 0.006533 0.010417 -0.009581 34O 2s 0.013068 -0.018750 -0.017237 0.015555 0.024812 -0.022813 34O 3s -0.018954 0.028337 0.023546 -0.022434 -0.035562 0.032623 34O 4s -0.032374 0.040916 0.046832 -0.038023 -0.061195 0.056792 34O 5s -0.022992 0.046577 0.015270 -0.021665 -0.050213 0.042550 34O 1pz 0.003836 -0.000332 -0.029604 0.030959 0.037515 -0.016947 34O 1px 0.040003 -0.042079 -0.097263 0.084661 0.109416 -0.095691 34O 1py -0.019438 0.022466 0.067724 -0.064109 -0.062560 0.070198 34O 2pz 0.003451 -0.000725 -0.025012 0.025218 0.031591 -0.014282 34O 2px 0.031041 -0.031188 -0.080364 0.068666 0.086291 -0.075939 34O 2py -0.016124 0.018535 0.057392 -0.052418 -0.052035 0.058566 34O 3pz -0.000774 -0.003035 0.000189 0.006699 0.013973 -0.008076 34O 3px 0.007155 -0.011880 -0.016235 0.027633 0.038071 -0.030608 34O 3py -0.000558 0.010541 0.002679 -0.016286 -0.022831 0.024050 34O 1dz2 -0.000513 0.000617 0.001525 -0.001232 -0.001890 0.001331 34O 1dxz -0.000008 0.000050 -0.000172 0.000303 0.000459 -0.000385 34O 1dyz 0.000085 0.000001 -0.000309 0.000397 0.000008 0.000131 34O 1dx2y2 0.000902 -0.000963 -0.002276 0.001829 0.002047 -0.002030 34O 1dxy -0.000391 0.000676 0.001430 -0.001285 -0.001812 0.001801 34O 2dz2 -0.000630 0.000333 0.001992 -0.001727 -0.001724 0.001488 34O 2dxz -0.000212 0.000649 0.000308 -0.000131 -0.000678 0.000548 34O 2dyz 0.000681 -0.001216 -0.001294 0.001600 0.002390 -0.002139 34O 2dx2y2 0.001426 -0.002268 -0.004070 0.003871 0.004347 -0.004271 34O 2dxy -0.000243 0.000061 0.001555 -0.001441 -0.000990 0.000887 34O 1f0 -0.000111 0.000092 0.000313 -0.000506 -0.000418 0.000326 34O 1f+1 -0.000212 0.000230 0.000524 -0.000480 -0.000530 0.000561 34O 1f-1 0.000070 -0.000132 -0.000238 0.000169 0.000210 -0.000267 34O 1f+2 -0.000055 0.000074 -0.000105 -0.000081 0.000096 -0.000017 34O 1f-2 -0.000105 0.000118 0.000215 -0.000403 -0.000322 0.000218 34O 1f+3 -0.000058 0.000022 0.000148 0.000049 -0.000147 0.000047 34O 1f-3 0.000326 -0.000345 -0.000987 0.000888 0.001063 -0.000977 35O 1s -0.003716 -0.010579 -0.007365 -0.006576 -0.009834 -0.010646 35O 2s -0.008903 -0.025357 -0.017472 -0.015672 -0.023440 -0.025400 35O 3s 0.013281 0.038397 0.024120 0.022820 0.033884 0.037020 35O 4s 0.022001 0.055425 0.046990 0.037669 0.057461 0.060980 35O 5s 0.019994 0.067244 0.007934 0.019821 0.035468 0.042326 35O 1pz -0.005438 -0.016126 -0.061456 -0.058610 -0.061787 -0.056297 35O 1px -0.009115 -0.044590 -0.080597 -0.067103 -0.087656 -0.085391 35O 1py -0.004763 -0.033617 -0.070243 -0.064297 -0.057447 -0.082577 35O 2pz -0.004453 -0.014056 -0.052179 -0.047827 -0.052015 -0.047128 35O 2px -0.005524 -0.032113 -0.067239 -0.054654 -0.069951 -0.067488 35O 2py -0.003178 -0.026373 -0.058857 -0.052393 -0.046449 -0.067472 35O 3pz -0.001085 -0.010723 -0.001287 -0.015665 -0.021194 -0.022427 35O 3px 0.000245 -0.011237 -0.016933 -0.024936 -0.035777 -0.037827 35O 3py -0.000481 -0.013326 -0.008583 -0.019922 -0.024336 -0.032465 35O 1dz2 0.000285 0.000689 0.001500 0.001239 0.001411 0.001114 35O 1dxz -0.000092 -0.000401 -0.000990 -0.001003 -0.001160 -0.001321 35O 1dyz 0.000040 -0.000234 -0.000250 -0.000168 -0.000823 -0.000656 35O 1dx2y2 -0.000162 -0.000695 -0.001282 -0.000880 -0.001022 -0.001150 35O 1dxy -0.000234 -0.001163 -0.001992 -0.001662 -0.001938 -0.002345 35O 2dz2 0.000419 0.002041 0.003100 0.002974 0.003536 0.003772 35O 2dxz 0.000280 0.000002 -0.001398 -0.001391 -0.000865 -0.001158 35O 2dyz 0.000465 0.001849 0.000605 0.000960 0.001644 0.001789 35O 2dx2y2 -0.000521 -0.001852 -0.002850 -0.002346 -0.002886 -0.003280 35O 2dxy -0.000185 -0.001375 -0.003406 -0.002925 -0.002801 -0.003181 35O 1f0 0.000013 0.000214 0.000565 0.000512 0.000537 0.000612 35O 1f+1 -0.000041 0.000075 0.000229 0.000126 0.000185 0.000268 35O 1f-1 -0.000095 -0.000043 0.000064 -0.000258 -0.000053 0.000014 35O 1f+2 0.000058 0.000003 -0.000337 -0.000151 -0.000338 -0.000259 35O 1f-2 -0.000092 -0.000365 -0.000760 -0.000829 -0.000789 -0.000857 35O 1f+3 -0.000002 -0.000097 -0.000232 -0.000306 -0.000171 -0.000307 35O 1f-3 0.000035 0.000381 0.000832 0.000735 0.000868 0.000890 60 61 62 63 64 65 -0.46062 -0.45576 -0.45260 -0.45194 -0.44252 -0.44233 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000027 0.002164 0.000048 0.000032 0.000043 0.000030 0Cu 2s -0.000086 -0.006890 -0.000152 -0.000100 -0.000126 -0.000080 0Cu 3s 0.000199 0.016476 0.000372 0.000243 0.000353 0.000256 0Cu 4s 0.000205 0.016389 0.000397 0.000219 0.000211 0.000083 0Cu 5s -0.000123 -0.062658 -0.002403 -0.000440 -0.001394 -0.000205 0Cu 6s 0.000351 0.033047 -0.006696 -0.000098 -0.005429 -0.005042 0Cu 1pz 0.000016 -0.003208 0.000737 -0.004183 0.001305 -0.001327 0Cu 1px 0.000083 0.009927 -0.001165 -0.001358 0.000481 -0.000330 0Cu 1py 0.000097 0.002092 0.004013 0.000361 -0.001558 -0.001599 0Cu 2pz -0.000044 0.008743 -0.001986 0.011310 -0.003554 0.003549 0Cu 2px -0.000226 -0.027059 0.003184 0.003672 -0.001282 0.000890 0Cu 2py -0.000270 -0.005731 -0.010844 -0.000955 0.004189 0.004356 0Cu 3pz -0.000017 0.001262 -0.000547 0.002684 -0.000562 0.001177 0Cu 3px -0.000011 -0.003888 0.000443 0.000880 -0.000454 0.000240 0Cu 3py 0.000018 -0.000571 -0.002639 -0.000436 0.001196 0.000717 0Cu 1dz2 -0.061476 0.008078 0.006692 -0.032133 -0.003265 0.005464 0Cu 1dxz -0.027894 0.009540 -0.012348 0.051800 0.007611 -0.007312 0Cu 1dyz 0.025375 0.001306 0.018775 0.014026 0.003960 -0.000352 0Cu 1dx2y2 -0.043267 -0.014060 0.019758 0.021299 0.004932 -0.000867 0Cu 1dxy -0.007932 -0.005659 -0.062460 -0.003769 -0.007693 -0.007668 0Cu 2dz2 -0.035224 0.004928 0.003892 -0.018688 -0.001932 0.003218 0Cu 2dxz -0.015928 0.005875 -0.007162 0.030101 0.004464 -0.004259 0Cu 2dyz 0.014385 0.000815 0.010901 0.008198 0.002317 -0.000173 0Cu 2dx2y2 -0.024784 -0.008703 0.011512 0.012393 0.002917 -0.000463 0Cu 2dxy -0.004564 -0.003476 -0.036308 -0.002163 -0.004508 -0.004532 0Cu 3dz2 -0.029943 0.002023 0.003402 -0.015999 -0.001559 0.002716 0Cu 3dxz -0.013625 0.002028 -0.006119 0.025894 0.003839 -0.003935 0Cu 3dyz 0.012044 0.000155 0.009408 0.006856 0.002200 -0.000500 0Cu 3dx2y2 -0.021041 -0.002914 0.009703 0.010591 0.002410 -0.000721 0Cu 3dxy -0.004016 -0.001058 -0.031319 -0.002046 -0.004037 -0.003833 0Cu 4pz 0.000317 -0.014507 0.005969 -0.027316 0.005332 -0.010616 0Cu 4px 0.000059 0.045475 -0.006312 -0.009309 0.003639 -0.002792 0Cu 4py -0.000648 0.007927 0.026660 0.004519 -0.011700 -0.007358 0Cu 4dz2 0.000299 -0.000122 -0.000795 -0.006406 0.001771 -0.002866 0Cu 4dxz -0.000149 -0.002191 -0.002832 0.009694 0.000477 0.002951 0Cu 4dyz 0.002417 0.001038 0.002152 0.002799 0.003083 -0.006290 0Cu 4dx2y2 -0.000851 0.002739 0.003447 0.004401 -0.004693 -0.002319 0Cu 4dxy -0.000648 -0.003077 -0.012011 -0.000661 0.000661 -0.001717 0Cu 1f0 -0.000102 -0.000168 -0.000056 -0.000016 0.000432 -0.000149 0Cu 1f+1 0.000100 0.000140 -0.000013 0.000138 0.000206 -0.000173 0Cu 1f-1 0.000058 0.000027 -0.000120 0.000077 0.000164 0.000463 0Cu 1f+2 0.000043 0.000220 0.000065 -0.000202 0.000301 -0.000125 0Cu 1f-2 -0.000050 0.000097 -0.000102 -0.000079 0.000165 0.000210 0Cu 1f+3 -0.000112 0.000247 0.000097 0.000116 -0.000028 0.000150 0Cu 1f-3 -0.000040 0.000169 -0.000110 -0.000001 -0.000147 -0.000223 1Cu 1s 0.000026 0.001900 -0.000104 -0.000005 -0.000058 -0.000037 1Cu 2s -0.000083 -0.005957 0.000311 0.000015 0.000166 0.000099 1Cu 3s 0.000197 0.014656 -0.000831 -0.000044 -0.000477 -0.000318 1Cu 4s 0.000195 0.014018 -0.000720 -0.000020 -0.000297 -0.000129 1Cu 5s -0.000113 -0.054062 0.003001 -0.000386 0.001655 0.000433 1Cu 6s 0.000386 0.035645 0.008083 0.000769 0.005896 0.004976 1Cu 1pz -0.000008 0.003346 0.000596 -0.002619 0.001431 -0.001684 1Cu 1px -0.000078 -0.010123 -0.000881 -0.001033 0.000552 -0.000402 1Cu 1py -0.000099 -0.002113 0.002508 0.000186 -0.001862 -0.001680 1Cu 2pz 0.000023 -0.009129 -0.001602 0.007022 -0.003918 0.004558 1Cu 2px 0.000215 0.027630 0.002408 0.002777 -0.001486 0.001095 1Cu 2py 0.000277 0.005800 -0.006713 -0.000472 0.005050 0.004602 1Cu 3pz -0.000003 -0.001288 -0.000518 0.002411 -0.000511 0.001113 1Cu 3px 0.000004 0.003799 0.000382 0.000882 -0.000416 0.000218 1Cu 3py -0.000018 0.000523 -0.002414 -0.000417 0.001156 0.000626 1Cu 1dz2 -0.064608 0.009505 -0.008700 0.038327 0.003943 -0.007162 1Cu 1dxz -0.029754 0.013628 0.014177 -0.061854 -0.009298 0.009386 1Cu 1dyz 0.029969 0.001680 -0.022907 -0.016500 -0.005192 -0.000599 1Cu 1dx2y2 -0.045757 -0.018153 -0.022918 -0.025701 -0.005631 0.001421 1Cu 1dxy -0.007602 -0.007021 0.075353 0.004274 0.009935 0.009072 1Cu 2dz2 -0.036889 0.005646 -0.005024 0.022136 0.002312 -0.004177 1Cu 2dxz -0.016956 0.008098 0.008163 -0.035688 -0.005407 0.005435 1Cu 2dyz 0.017083 0.001011 -0.013205 -0.009583 -0.003013 -0.000354 1Cu 2dx2y2 -0.026127 -0.010857 -0.013256 -0.014858 -0.003313 0.000787 1Cu 2dxy -0.004314 -0.004171 0.043512 0.002428 0.005782 0.005314 1Cu 3dz2 -0.030406 0.002451 -0.004053 0.017696 0.001730 -0.003391 1Cu 3dxz -0.014195 0.003626 0.006596 -0.028763 -0.004320 0.004630 1Cu 3dyz 0.014518 0.000306 -0.010637 -0.007471 -0.002640 -0.000227 1Cu 3dx2y2 -0.021589 -0.004344 -0.010585 -0.011813 -0.002579 0.000836 1Cu 3dxy -0.003498 -0.001485 0.035014 0.002205 0.004720 0.004093 1Cu 4pz -0.000218 0.015206 0.005478 -0.021207 0.005956 -0.011932 1Cu 4px -0.000013 -0.045864 -0.005577 -0.008275 0.003847 -0.003011 1Cu 4py 0.000625 -0.007824 0.020843 0.003831 -0.013084 -0.007696 1Cu 4dz2 0.000246 0.000087 0.000941 0.006092 -0.001645 0.003013 1Cu 4dxz -0.000072 -0.001673 0.002581 -0.009905 -0.000636 -0.002878 1Cu 4dyz 0.002314 0.001257 -0.001895 -0.004306 -0.003067 0.006449 1Cu 4dx2y2 -0.000850 0.002390 -0.002670 -0.004436 0.004814 0.002493 1Cu 4dxy -0.000728 -0.003421 0.013132 0.000076 -0.000437 0.002095 1Cu 1f0 0.000104 0.000175 -0.000125 -0.000055 0.000447 -0.000108 1Cu 1f+1 -0.000101 -0.000150 -0.000023 0.000163 0.000208 -0.000235 1Cu 1f-1 -0.000056 -0.000030 -0.000214 0.000163 0.000170 0.000533 1Cu 1f+2 -0.000040 -0.000224 0.000048 -0.000325 0.000315 -0.000074 1Cu 1f-2 0.000046 -0.000102 -0.000187 -0.000098 0.000154 0.000101 1Cu 1f+3 0.000111 -0.000259 0.000142 0.000177 -0.000025 0.000157 1Cu 1f-3 0.000042 -0.000176 -0.000126 -0.000013 -0.000145 -0.000156 2C 1s -0.000505 0.007181 0.006172 -0.006073 -0.001118 0.004296 2C 2s -0.001103 0.015466 0.013282 -0.013061 -0.002429 0.009221 2C 3s 0.002174 -0.025373 -0.021829 0.021351 0.004137 -0.016459 2C 4s 0.000480 -0.030413 -0.026622 0.026398 0.005111 -0.009094 2C 5s 0.005504 -0.016708 -0.014250 0.016493 0.016127 -0.042672 2C 1pz 0.032576 0.076073 0.055463 -0.085568 0.053530 0.055907 2C 1px 0.023833 0.017230 0.007842 -0.028168 0.038874 0.009927 2C 1py -0.061550 0.042882 0.061032 -0.013158 -0.111923 0.045206 2C 2pz 0.026205 0.061801 0.044356 -0.068559 0.042582 0.047636 2C 2px 0.019106 0.014304 0.006787 -0.022676 0.030304 0.008704 2C 2py -0.050702 0.033759 0.047310 -0.009543 -0.087388 0.037447 2C 3pz 0.009798 0.020040 0.015534 -0.026047 0.022320 0.012109 2C 3px 0.006943 0.003136 -0.000508 -0.006946 0.014942 0.001616 2C 3py -0.015593 0.015915 0.023772 -0.007626 -0.035589 0.010884 2C 1dz2 0.000385 0.003012 0.002547 -0.002845 -0.000149 0.002451 2C 1dxz -0.000998 0.001222 0.001500 -0.000668 -0.002276 0.001274 2C 1dyz 0.000445 0.004479 0.003744 -0.004432 0.001001 0.003387 2C 1dx2y2 0.002151 -0.001088 -0.001672 0.000102 0.003377 -0.001264 2C 1dxy 0.001493 0.000994 0.000319 -0.001548 0.002642 0.000485 2C 2dz2 0.003059 0.002952 0.001404 -0.003713 0.003215 0.003060 2C 2dxz 0.000725 0.000973 0.000437 -0.000917 0.000397 0.001330 2C 2dyz -0.001770 0.005453 0.005175 -0.004662 -0.001481 0.005394 2C 2dx2y2 0.003742 -0.000621 -0.001546 -0.000924 0.004429 -0.001532 2C 2dxy 0.001489 0.001762 0.000968 -0.002367 0.002225 0.001036 2C 1f0 0.001046 0.000031 -0.000262 -0.000365 0.001223 0.000055 2C 1f+1 0.000698 0.000393 0.000143 -0.000623 0.000867 0.000367 2C 1f-1 -0.000091 0.000467 0.000429 -0.000423 -0.000130 0.000672 2C 1f+2 0.000775 -0.000363 -0.000543 0.000117 0.000831 -0.000547 2C 1f-2 0.000135 -0.000258 -0.000216 0.000152 0.000136 -0.000062 2C 1f+3 -0.000143 0.000598 0.000530 -0.000477 -0.000228 0.000437 2C 1f-3 -0.000259 -0.000316 -0.000167 0.000325 -0.000192 -0.000088 3C 1s 0.000641 0.006982 -0.006460 -0.005871 -0.003850 -0.001401 3C 2s 0.001386 0.015056 -0.013920 -0.012643 -0.008276 -0.003016 3C 3s -0.002076 -0.025443 0.023524 0.021094 0.015176 0.004341 3C 4s -0.004278 -0.025958 0.024279 0.024214 0.006225 0.010835 3C 5s -0.004608 -0.009663 0.013743 0.011175 0.031024 0.017256 3C 1pz 0.062133 0.035685 -0.012883 -0.056572 -0.039440 -0.113950 3C 1px 0.011552 0.025649 -0.024046 -0.029604 -0.022351 -0.024778 3C 1py 0.035867 -0.074598 0.088989 0.048795 0.047207 -0.058006 3C 2pz 0.050018 0.028603 -0.009816 -0.043660 -0.032746 -0.087346 3C 2px 0.008801 0.020923 -0.019143 -0.022925 -0.018812 -0.017789 3C 2py 0.030544 -0.062112 0.072647 0.039707 0.040978 -0.048236 3C 3pz 0.015292 0.015206 -0.009127 -0.023261 -0.010476 -0.035525 3C 3px 0.002906 0.009440 -0.010337 -0.012456 -0.005454 -0.007141 3C 3py 0.010966 -0.021951 0.028205 0.013506 0.013085 -0.024663 3C 1dz2 0.001570 -0.001079 0.001551 0.000296 0.000460 -0.002086 3C 1dxz 0.001873 0.001225 -0.000547 -0.001753 -0.001291 -0.003144 3C 1dyz 0.000933 -0.003848 0.004232 0.002804 0.002459 -0.001905 3C 1dx2y2 -0.000999 -0.002580 0.002187 0.002672 0.002270 0.002565 3C 1dxy 0.000228 -0.002511 0.002657 0.002105 0.001813 -0.000113 3C 2dz2 0.004419 -0.001466 0.002877 -0.000281 0.000604 -0.005127 3C 2dxz 0.002649 0.001359 -0.000527 -0.002049 -0.001891 -0.003410 3C 2dyz -0.000860 -0.005700 0.005410 0.004916 0.004639 0.000491 3C 2dx2y2 0.001709 -0.002931 0.003011 0.001476 0.003017 -0.001632 3C 2dxy 0.000564 -0.002858 0.003080 0.002216 0.002579 -0.000694 3C 1f0 0.000023 -0.000446 0.000434 0.000362 0.000419 0.000044 3C 1f+1 0.000357 -0.000472 0.000527 0.000251 0.000194 -0.000317 3C 1f-1 -0.001192 -0.000292 -0.000060 0.000583 0.000326 0.001388 3C 1f+2 -0.000085 -0.000019 -0.000025 0.000033 0.000231 0.000114 3C 1f-2 -0.000311 -0.000525 0.000480 0.000555 0.000575 0.000343 3C 1f+3 -0.000335 0.000202 -0.000353 -0.000116 -0.000336 0.000377 3C 1f-3 0.000679 -0.000507 0.000656 0.000152 0.000371 -0.000869 4C 1s -0.000119 -0.000057 0.000108 -0.000478 -0.000610 -0.003613 4C 2s -0.000246 -0.000161 0.000166 -0.000987 -0.001322 -0.008011 4C 3s -0.000319 0.000463 0.001351 0.000663 0.001714 0.015040 4C 4s 0.003703 -0.006902 -0.014323 0.014561 0.005000 0.007457 4C 5s -0.008888 -0.009660 0.003962 0.001420 -0.014367 0.037730 4C 1pz 0.054484 -0.102031 -0.109362 0.075952 0.080765 -0.076986 4C 1px 0.038610 -0.015306 -0.024207 -0.002972 0.049655 -0.014772 4C 1py -0.094385 -0.070574 -0.030687 0.103217 -0.121060 -0.038510 4C 2pz 0.045240 -0.072559 -0.083931 0.052723 0.067133 -0.050661 4C 2px 0.030846 -0.010336 -0.017598 -0.004549 0.042045 -0.007328 4C 2py -0.078921 -0.050543 -0.018804 0.080727 -0.101514 -0.022167 4C 3pz 0.013992 -0.017965 -0.015701 0.010747 0.022295 -0.015943 4C 3px 0.007563 -0.003337 -0.000468 -0.000427 0.007770 0.000141 4C 3py -0.022185 -0.014087 -0.003480 0.017945 -0.015069 -0.007301 4C 1dz2 0.001416 -0.001126 -0.001366 0.000422 0.001338 0.000272 4C 1dxz 0.000553 -0.000499 -0.000378 -0.000006 0.000425 0.000705 4C 1dyz -0.000811 -0.001568 -0.001029 0.001696 -0.000566 -0.000015 4C 1dx2y2 0.001241 0.000837 0.000020 -0.001079 0.001152 -0.000974 4C 1dxy 0.000276 -0.000014 -0.000132 -0.000015 0.000355 -0.000373 4C 2dz2 0.004849 -0.003906 -0.004131 0.002132 -0.000120 -0.002209 4C 2dxz 0.001606 -0.001491 -0.001026 0.000911 -0.000248 0.000653 4C 2dyz -0.002079 -0.004255 -0.002989 0.004092 0.000578 -0.003879 4C 2dx2y2 0.003928 0.002211 0.000291 -0.002317 0.001114 -0.000392 4C 2dxy 0.000778 -0.000402 -0.000579 0.000442 0.001017 -0.001049 4C 1f0 0.001013 0.000527 0.000110 -0.001068 0.001449 0.000376 4C 1f+1 -0.000607 0.001294 0.001391 -0.001223 -0.000633 0.001202 4C 1f-1 0.000148 -0.000876 -0.000899 0.000788 0.000215 -0.000639 4C 1f+2 0.001674 -0.000718 -0.001369 0.000118 0.002269 -0.000900 4C 1f-2 0.001872 -0.000295 -0.000841 -0.000393 0.002360 -0.000366 4C 1f+3 -0.002051 -0.000457 0.000161 0.001231 -0.002516 -0.000187 4C 1f-3 0.001352 0.001163 0.000744 -0.001624 0.001536 0.000893 5C 1s 0.000201 0.000008 0.000219 -0.000740 0.003720 -0.000301 5C 2s 0.000444 -0.000024 0.000547 -0.001562 0.008245 -0.000679 5C 3s -0.000866 0.000953 -0.002894 0.001218 -0.016119 0.001736 5C 4s 0.000052 -0.011384 0.016305 0.016828 -0.004545 -0.001588 5C 5s 0.009309 -0.013613 0.002665 -0.001602 -0.031585 -0.012314 5C 1pz 0.093703 -0.063926 0.096494 0.021253 0.026318 -0.119199 5C 1px 0.015168 -0.037531 0.039163 0.022722 0.020334 -0.019387 5C 1py 0.063862 0.096655 -0.077065 -0.109947 -0.069428 -0.095415 5C 2pz 0.077838 -0.045801 0.074892 0.011088 0.014474 -0.100002 5C 2px 0.012099 -0.026860 0.030331 0.017119 0.013840 -0.015742 5C 2py 0.053624 0.067653 -0.052484 -0.083514 -0.045219 -0.080370 5C 3pz 0.020884 -0.009764 0.013198 0.002364 0.000759 -0.011388 5C 3px 0.004468 -0.003963 0.007710 0.004500 0.002337 -0.001066 5C 3py 0.016068 0.012025 -0.005211 -0.013707 -0.007624 -0.028024 5C 1dz2 0.001622 0.000000 0.000426 -0.000729 -0.000605 -0.001528 5C 1dxz 0.000749 -0.000613 0.000681 0.000042 -0.000738 -0.000767 5C 1dyz -0.000698 0.001326 -0.001561 -0.000896 -0.000199 0.000483 5C 1dx2y2 0.000920 0.001210 -0.000624 -0.001257 0.000841 -0.000761 5C 1dxy 0.000143 0.000815 -0.000539 -0.000625 0.000372 -0.000118 5C 2dz2 0.004934 0.000615 0.000086 -0.001705 -0.001768 -0.000962 5C 2dxz 0.002631 -0.002743 0.002712 0.001205 0.000657 -0.001290 5C 2dyz -0.002800 0.004207 -0.004345 -0.002662 -0.003761 0.000133 5C 2dx2y2 0.002392 0.004158 -0.002540 -0.003233 -0.000243 0.001994 5C 2dxy 0.000331 0.003732 -0.003078 -0.003078 -0.002019 0.000444 5C 1f0 -0.000803 0.001159 -0.001567 -0.000882 -0.000790 0.000818 5C 1f+1 -0.001324 0.001047 -0.001452 -0.000561 -0.000713 0.001510 5C 1f-1 -0.002463 0.000190 -0.001062 0.000831 0.000253 0.003308 5C 1f+2 0.001911 0.000537 0.000048 -0.001110 -0.000545 -0.002359 5C 1f-2 -0.000726 -0.000490 0.000319 0.000837 0.000578 0.001055 5C 1f+3 -0.000081 0.000773 -0.000842 -0.000586 -0.000659 0.000140 5C 1f-3 -0.000843 -0.001045 0.001030 0.001262 0.000981 0.001014 6C 1s 0.000189 -0.000014 -0.000239 0.000744 -0.003729 0.000230 6C 2s 0.000417 -0.000069 -0.000590 0.001571 -0.008264 0.000516 6C 3s -0.000858 0.001016 0.003105 -0.001113 0.016246 -0.000763 6C 4s 0.000365 -0.011104 -0.016946 -0.017787 0.004176 -0.000470 6C 5s 0.009389 -0.013606 -0.002868 0.000033 0.030940 0.008296 6C 1pz -0.092670 0.062532 0.091794 0.019124 0.024569 -0.131791 6C 1px -0.018467 0.042517 0.049821 0.033618 0.022617 -0.028444 6C 1py -0.064041 -0.094293 -0.073551 -0.110137 -0.066406 -0.074072 6C 2pz -0.077292 0.044887 0.071686 0.009680 0.013443 -0.107582 6C 2px -0.013862 0.030537 0.037865 0.024656 0.015684 -0.021345 6C 2py -0.053549 -0.065871 -0.050206 -0.083780 -0.043282 -0.067497 6C 3pz -0.021004 0.009470 0.012587 0.003308 -0.000061 -0.019585 6C 3px -0.004404 0.005567 0.007590 0.005354 0.001878 -0.005909 6C 3py -0.015920 -0.011734 -0.004644 -0.015405 -0.006298 -0.015182 6C 1dz2 0.001547 0.000073 -0.000301 0.000862 0.000631 0.001418 6C 1dxz 0.000865 -0.000736 -0.000837 -0.000232 0.000689 0.000891 6C 1dyz -0.000680 0.001209 0.001373 0.000774 0.000137 -0.000609 6C 1dx2y2 0.000944 0.001041 0.000373 0.001079 -0.000920 0.000711 6C 1dxy 0.000160 0.001031 0.000888 0.000915 -0.000267 0.000109 6C 2dz2 0.004981 0.000598 -0.000119 0.001797 0.001772 0.000723 6C 2dxz 0.002554 -0.002747 -0.002467 -0.001189 -0.000632 0.001693 6C 2dyz -0.002948 0.004167 0.004364 0.002897 0.003660 -0.000926 6C 2dx2y2 0.002228 0.004052 0.002497 0.003352 0.000129 -0.002491 6C 2dxy 0.000644 0.003723 0.003019 0.002908 0.002009 -0.001012 6C 1f0 0.000792 -0.001127 -0.001432 -0.000824 -0.000748 0.001071 6C 1f+1 0.001334 -0.001081 -0.001555 -0.000670 -0.000727 0.001714 6C 1f-1 0.002459 -0.000168 -0.001010 0.000886 0.000269 0.003317 6C 1f+2 -0.001874 -0.000500 -0.000009 -0.001174 -0.000515 -0.002233 6C 1f-2 0.000733 0.000394 0.000175 0.000712 0.000509 0.000958 6C 1f+3 0.000133 -0.000772 -0.000933 -0.000725 -0.000652 0.000315 6C 1f-3 0.000866 0.001075 0.001032 0.001288 0.000985 0.000789 7C 1s -0.000112 -0.000048 -0.000106 0.000481 0.000604 0.003690 7C 2s -0.000228 -0.000141 -0.000162 0.000992 0.001307 0.008187 7C 3s -0.000388 0.000292 -0.001131 -0.000832 -0.001702 -0.016053 7C 4s 0.003848 -0.006052 0.012971 -0.013660 -0.004972 -0.005251 7C 5s -0.008461 -0.009695 -0.004868 -0.000116 0.013932 -0.032950 7C 1pz -0.055317 0.098038 -0.106809 0.073443 0.082688 -0.054908 7C 1px -0.035203 0.020394 -0.033726 0.008884 0.050115 -0.014299 7C 1py 0.094643 0.069558 -0.032630 0.106851 -0.119440 -0.024791 7C 2pz -0.045582 0.069728 -0.082099 0.051090 0.068238 -0.037072 7C 2px -0.029041 0.013886 -0.024141 0.003418 0.042250 -0.007741 7C 2py 0.078900 0.049767 -0.020159 0.083274 -0.100461 -0.013910 7C 3pz -0.013864 0.016953 -0.014540 0.009500 0.023478 -0.002584 7C 3px -0.007624 0.004771 -0.000501 -0.000445 0.008279 0.002317 7C 3py 0.022209 0.013966 -0.002639 0.017458 -0.014168 0.001863 7C 1dz2 0.001412 -0.000966 0.001201 -0.000218 -0.001318 -0.000420 7C 1dxz 0.000540 -0.000741 0.000689 -0.000373 -0.000469 -0.000605 7C 1dyz -0.000769 -0.001521 0.001018 -0.001726 0.000514 -0.000126 7C 1dx2y2 0.001282 0.000810 -0.000045 0.001067 -0.001195 0.001003 7C 1dxy 0.000150 -0.000197 0.000409 -0.000237 -0.000269 0.000412 7C 2dz2 0.004675 -0.003841 0.004260 -0.002239 0.000002 0.001619 7C 2dxz 0.001938 -0.001446 0.000912 -0.000801 0.000209 -0.000737 7C 2dyz -0.002076 -0.004085 0.002761 -0.004111 -0.000658 0.003088 7C 2dx2y2 0.003977 0.002201 -0.000442 0.002360 -0.001113 0.000555 7C 2dxy 0.000958 -0.000307 0.000474 -0.000023 -0.001007 0.000887 7C 1f0 -0.000965 -0.000531 0.000071 -0.001041 0.001407 0.000277 7C 1f+1 0.000574 -0.001216 0.001379 -0.001221 -0.000644 0.000912 7C 1f-1 -0.000156 0.000820 -0.000843 0.000747 0.000236 -0.000444 7C 1f+2 -0.001700 0.000661 -0.001235 -0.000024 0.002281 -0.000715 7C 1f-2 -0.001876 0.000376 -0.000936 -0.000330 0.002361 -0.000349 7C 1f+3 0.002028 0.000435 0.000229 0.001120 -0.002533 -0.000083 7C 1f-3 -0.001365 -0.001168 0.000831 -0.001774 0.001497 0.000691 8C 1s 0.000617 0.006920 0.006362 0.006003 0.003730 0.000226 8C 2s 0.001334 0.014922 0.013708 0.012926 0.008018 0.000494 8C 3s -0.001985 -0.025211 -0.023180 -0.021573 -0.014728 0.000001 8C 4s -0.004206 -0.025742 -0.023822 -0.024694 -0.005844 -0.006957 8C 5s -0.004363 -0.009855 -0.012892 -0.012457 -0.029161 -0.000051 8C 1pz -0.061350 -0.035221 -0.013951 -0.058819 -0.038448 -0.105234 8C 1px -0.013129 -0.024183 -0.019150 -0.025913 -0.020873 -0.019394 8C 1py -0.036351 0.074557 0.088721 0.051073 0.046038 -0.074148 8C 2pz -0.049472 -0.028195 -0.010667 -0.045405 -0.031978 -0.080581 8C 2px -0.009892 -0.019843 -0.015520 -0.020289 -0.017656 -0.013376 8C 2py -0.030905 0.062036 0.072403 0.041531 0.039977 -0.061660 8C 3pz -0.014958 -0.014928 -0.009287 -0.023949 -0.010161 -0.033467 8C 3px -0.003627 -0.009068 -0.008733 -0.010946 -0.005058 -0.006510 8C 3py -0.011116 0.021845 0.028246 0.013978 0.013095 -0.026342 8C 1dz2 0.001634 -0.001083 -0.001604 -0.000346 -0.000443 0.002375 8C 1dxz 0.001800 0.001197 0.000609 0.001813 0.001246 0.002774 8C 1dyz 0.000969 -0.003861 -0.004245 -0.002937 -0.002408 0.002730 8C 1dx2y2 -0.001008 -0.002576 -0.002168 -0.002755 -0.002220 -0.002023 8C 1dxy 0.000156 -0.002416 -0.002441 -0.002019 -0.001725 0.000577 8C 2dz2 0.004423 -0.001439 -0.002743 0.000357 -0.000532 0.005473 8C 2dxz 0.002647 0.001243 0.000348 0.001949 0.001753 0.003052 8C 2dyz -0.000808 -0.005711 -0.005465 -0.005162 -0.004546 0.000946 8C 2dx2y2 0.001739 -0.002995 -0.003160 -0.001708 -0.003038 0.002277 8C 2dxy 0.000486 -0.002697 -0.002755 -0.002046 -0.002395 0.001316 8C 1f0 -0.000019 0.000451 0.000432 0.000378 0.000414 -0.000067 8C 1f+1 -0.000356 0.000461 0.000508 0.000249 0.000181 -0.000398 8C 1f-1 0.001169 0.000301 -0.000011 0.000634 0.000325 0.001301 8C 1f+2 0.000060 0.000030 0.000036 0.000091 0.000236 0.000061 8C 1f-2 0.000337 0.000489 0.000404 0.000510 0.000541 0.000213 8C 1f+3 0.000318 -0.000186 -0.000289 -0.000066 -0.000312 0.000461 8C 1f-3 -0.000710 0.000538 0.000733 0.000235 0.000384 -0.001008 9C 1s -0.000493 0.007014 -0.006202 0.006180 0.001216 -0.003157 9C 2s -0.001076 0.015103 -0.013346 0.013291 0.002638 -0.006779 9C 3s 0.002151 -0.024706 0.021854 -0.021644 -0.004524 0.012322 9C 4s 0.000381 -0.030029 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-0.000147 0.000739 -0.000702 0.000726 0.000278 -0.000301 35O 1f-1 -0.000477 0.000238 -0.000346 0.000061 0.000640 -0.000239 35O 1f+2 -0.000754 0.000495 -0.000654 0.000182 0.001011 -0.000254 35O 1f-2 -0.000374 0.000644 -0.000688 0.000425 0.000501 -0.000334 35O 1f+3 0.001318 0.000864 -0.000366 0.001343 -0.001674 -0.000243 35O 1f-3 -0.000336 0.000485 -0.000629 0.000375 0.000521 -0.000211 66 67 68 69 70 71 -0.44217 -0.43330 -0.41518 -0.41222 -0.38927 -0.38867 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000005 0.000348 0.003306 -0.003083 -0.000045 0.001447 0Cu 2s -0.000021 -0.001055 -0.010123 0.009605 0.000137 -0.004545 0Cu 3s 0.000030 0.002744 0.025944 -0.023928 -0.000350 0.011133 0Cu 4s 0.000095 0.002121 0.022003 -0.022350 -0.000294 0.010637 0Cu 5s -0.000883 -0.006539 -0.073358 0.084737 0.000737 -0.044393 0Cu 6s 0.000468 0.000712 -0.018178 0.067371 0.001665 -0.023934 0Cu 1pz -0.000180 0.000085 0.000986 -0.003713 0.000015 0.000265 0Cu 1px 0.000078 -0.000213 -0.002941 0.011230 -0.000006 -0.000720 0Cu 1py -0.000114 -0.000012 0.000228 0.002743 0.000030 0.000224 0Cu 2pz 0.000505 -0.000235 -0.002684 0.010233 -0.000038 -0.000719 0Cu 2px -0.000208 0.000594 0.008008 -0.030975 0.000017 0.001951 0Cu 2py 0.000316 0.000039 -0.000609 -0.007626 -0.000082 -0.000618 0Cu 3pz -0.000052 -0.000006 -0.000601 0.000796 -0.000044 -0.000234 0Cu 3px -0.000067 -0.000017 0.001740 -0.002190 -0.000022 0.000656 0Cu 3py 0.000004 -0.000047 -0.000138 -0.000104 -0.000008 -0.000047 0Cu 1dz2 0.002914 0.000003 0.030057 -0.040443 -0.004962 -0.012751 0Cu 1dxz -0.002511 -0.000422 0.039135 -0.055762 0.001603 -0.016048 0Cu 1dyz 0.007866 -0.000128 0.013223 -0.016757 -0.013924 -0.006250 0Cu 1dx2y2 -0.000095 0.001159 -0.054296 0.080206 -0.002229 0.023887 0Cu 1dxy 0.001818 0.000269 -0.040156 0.049225 -0.006521 0.016834 0Cu 2dz2 0.001708 -0.000007 0.017745 -0.023425 -0.002840 -0.007265 0Cu 2dxz -0.001468 -0.000268 0.023154 -0.032258 0.000938 -0.009156 0Cu 2dyz 0.004512 -0.000076 0.007773 -0.009769 -0.008151 -0.003588 0Cu 2dx2y2 -0.000083 0.000711 -0.032219 0.046352 -0.001271 0.013615 0Cu 2dxy 0.001066 0.000178 -0.023697 0.028655 -0.003794 0.009674 0Cu 3dz2 0.002067 0.000094 0.012362 -0.019191 -0.003236 -0.006644 0Cu 3dxz -0.001329 -0.000019 0.015612 -0.026223 0.000777 -0.008317 0Cu 3dyz 0.005491 -0.000023 0.005687 -0.007528 -0.008164 -0.003029 0Cu 3dx2y2 0.000289 0.000261 -0.021126 0.037547 -0.001416 0.012279 0Cu 3dxy 0.001435 -0.000002 -0.016333 0.022499 -0.003741 0.007776 0Cu 4pz -0.000063 -0.000099 0.007286 -0.015614 0.000502 0.002123 0Cu 4px 0.000768 -0.000426 -0.021467 0.045509 0.000266 -0.005393 0Cu 4py -0.000201 0.000338 0.000274 0.009216 0.000043 0.002153 0Cu 4dz2 -0.000412 0.000533 -0.001638 0.005796 -0.003272 -0.000823 0Cu 4dxz -0.000372 0.000410 0.005992 -0.009094 0.000562 -0.002893 0Cu 4dyz 0.001353 0.000953 -0.004135 0.008640 -0.009552 0.000256 0Cu 4dx2y2 -0.000372 -0.000485 -0.014157 0.025551 -0.001515 0.006118 0Cu 4dxy -0.000172 0.000464 -0.000202 0.000525 -0.004292 0.006058 0Cu 1f0 0.000188 -0.000003 -0.000066 0.000264 0.000057 0.000109 0Cu 1f+1 -0.000281 -0.000004 0.000110 -0.000253 -0.000080 -0.000101 0Cu 1f-1 0.000352 0.000007 0.000119 -0.000131 0.000102 -0.000024 0Cu 1f+2 0.000200 -0.000005 0.000165 -0.000364 0.000070 -0.000144 0Cu 1f-2 -0.000585 0.000002 0.000200 -0.000324 -0.000197 -0.000095 0Cu 1f+3 0.000061 0.000001 0.000096 -0.000329 0.000018 -0.000147 0Cu 1f-3 0.000341 0.000003 0.000250 -0.000513 0.000122 -0.000152 1Cu 1s -0.000008 0.000336 0.004437 0.000942 0.000042 -0.001519 1Cu 2s 0.000017 -0.001006 -0.013383 -0.002911 -0.000128 0.004768 1Cu 3s -0.000072 0.002674 0.035268 0.007392 0.000327 -0.011683 1Cu 4s 0.000013 0.001955 0.030207 0.007760 0.000251 -0.010767 1Cu 5s -0.000553 -0.006154 -0.112760 -0.038027 -0.000561 0.044645 1Cu 6s 0.001745 0.000878 -0.050042 -0.048388 -0.001456 0.024507 1Cu 1pz -0.000075 -0.000074 -0.002790 -0.002570 -0.000236 0.000124 1Cu 1px -0.000118 0.000189 0.008333 0.007798 -0.000130 -0.000719 1Cu 1py -0.000221 0.000017 0.001145 0.002369 0.000095 -0.000327 1Cu 2pz 0.000177 0.000207 0.007677 0.007113 0.000663 -0.000327 1Cu 2px 0.000318 -0.000528 -0.022941 -0.021594 0.000362 0.001946 1Cu 2py 0.000599 -0.000051 -0.003214 -0.006593 -0.000268 0.000913 1Cu 3pz 0.000264 -0.000003 0.000847 0.000317 -0.000048 -0.000220 1Cu 3px 0.000098 0.000032 -0.002344 -0.000795 -0.000015 0.000654 1Cu 3py 0.000134 0.000036 0.000124 -0.000060 0.000013 -0.000013 1Cu 1dz2 -0.000872 -0.000135 0.056633 0.025492 0.051897 0.017999 1Cu 1dxz -0.000695 -0.000481 0.076780 0.037365 -0.013354 0.023907 1Cu 1dyz 0.001803 -0.000016 0.023581 0.009189 0.166228 0.009387 1Cu 1dx2y2 -0.001182 0.001205 -0.107616 -0.054344 0.016017 -0.034162 1Cu 1dxy 0.001514 0.000255 -0.070820 -0.026959 0.063384 -0.015170 1Cu 2dz2 -0.000527 -0.000095 0.032611 0.014415 0.028721 0.010186 1Cu 2dxz -0.000411 -0.000312 0.044215 0.021099 -0.007467 0.013595 1Cu 2dyz 0.000909 -0.000019 0.013633 0.005268 0.092773 0.005287 1Cu 2dx2y2 -0.000729 0.000751 -0.061993 -0.030613 0.008852 -0.019406 1Cu 2dxy 0.000866 0.000173 -0.040948 -0.015330 0.035366 -0.008640 1Cu 3dz2 0.000016 0.000032 0.022872 0.011870 0.017653 0.008203 1Cu 3dxz -0.000302 -0.000027 0.030563 0.017298 -0.004870 0.010904 1Cu 3dyz 0.001949 0.000014 0.009571 0.003985 0.057420 0.003869 1Cu 3dx2y2 -0.000242 0.000243 -0.042341 -0.025243 0.005470 -0.015631 1Cu 3dxy 0.001039 -0.000016 -0.028059 -0.012291 0.021846 -0.006767 1Cu 4pz -0.001916 0.000179 -0.014252 -0.009284 -0.000264 0.001696 1Cu 4px -0.001166 0.000296 0.041107 0.026567 -0.000200 -0.005838 1Cu 4py -0.001410 -0.000265 0.003905 0.007408 0.000248 -0.000063 1Cu 4dz2 -0.000259 0.000535 -0.004830 -0.004411 0.001370 0.001040 1Cu 4dxz -0.000818 0.000439 0.009526 0.004444 -0.000688 0.003021 1Cu 4dyz 0.001678 0.000964 -0.009221 -0.005877 0.005999 -0.000356 1Cu 4dx2y2 0.000042 -0.000518 -0.024584 -0.014091 0.000730 -0.005774 1Cu 4dxy -0.000121 0.000430 -0.000133 -0.000044 0.002360 -0.004515 1Cu 1f0 -0.000220 0.000002 0.000198 0.000179 0.000046 0.000090 1Cu 1f+1 0.000264 0.000004 -0.000224 -0.000151 -0.000060 -0.000096 1Cu 1f-1 -0.000274 -0.000008 -0.000168 -0.000051 0.000057 -0.000042 1Cu 1f+2 -0.000223 0.000005 -0.000336 -0.000220 0.000062 -0.000129 1Cu 1f-2 0.000657 -0.000002 -0.000341 -0.000174 -0.000121 -0.000101 1Cu 1f+3 -0.000034 -0.000002 -0.000254 -0.000215 0.000009 -0.000129 1Cu 1f-3 -0.000404 -0.000002 -0.000481 -0.000298 0.000082 -0.000145 2C 1s -0.005600 -0.000923 -0.000000 0.000181 -0.000120 0.000039 2C 2s -0.012002 -0.002000 0.000009 0.000371 -0.000283 0.000073 2C 3s 0.019980 0.003403 -0.000236 -0.000502 0.000264 -0.000228 2C 4s 0.022011 0.004217 0.001222 -0.000862 0.001219 -0.000032 2C 5s 0.086307 0.015947 0.019156 0.012606 0.009299 0.000223 2C 1pz -0.076451 0.044776 -0.012539 0.003645 0.056918 0.052936 2C 1px -0.017502 0.034089 0.016186 0.021046 -0.139764 -0.155520 2C 1py -0.046272 -0.098943 0.001484 0.003799 -0.015854 -0.030612 2C 2pz -0.062262 0.035762 -0.008528 0.004696 0.044934 0.041616 2C 2px -0.014731 0.026417 0.012601 0.015423 -0.108666 -0.120605 2C 2py -0.035766 -0.076691 0.001830 0.003507 -0.012143 -0.023954 2C 3pz -0.005861 0.020773 0.003110 0.001813 0.020256 0.017226 2C 3px 0.000180 0.013136 0.005171 0.010483 -0.047980 -0.055212 2C 3py -0.008906 -0.032142 0.007250 0.003252 -0.005347 -0.010116 2C 1dz2 -0.002988 -0.000548 -0.000356 0.000205 0.000291 -0.000343 2C 1dxz -0.001293 -0.002221 -0.000081 -0.000019 0.001874 0.001717 2C 1dyz -0.004419 0.001026 -0.000093 0.000789 -0.001818 -0.002533 2C 1dx2y2 0.001182 0.002826 0.000454 0.000365 -0.003409 -0.003436 2C 1dxy -0.000891 0.002321 -0.000703 -0.000421 0.006123 0.006875 2C 2dz2 -0.003197 0.002321 0.000181 0.000714 -0.000663 -0.001438 2C 2dxz -0.000794 0.000080 -0.000261 0.000299 0.002834 0.002821 2C 2dyz -0.006520 -0.000920 0.000602 0.000504 -0.000889 -0.001173 2C 2dx2y2 0.000734 0.003325 0.000144 -0.000218 -0.002013 -0.001819 2C 2dxy -0.001994 0.001791 -0.000279 0.000367 0.004321 0.005134 2C 1f0 -0.000078 0.000867 -0.000049 0.000006 -0.000576 -0.000701 2C 1f+1 -0.000476 0.000638 0.000021 0.000158 0.000550 0.000570 2C 1f-1 -0.000722 -0.000127 -0.000081 0.000025 0.000283 0.000218 2C 1f+2 0.000555 0.000598 -0.000019 0.000016 0.000224 0.000309 2C 1f-2 0.000149 0.000087 0.000125 0.000059 0.000180 0.000223 2C 1f+3 -0.000576 -0.000178 0.000013 0.000105 -0.000181 -0.000240 2C 1f-3 0.000203 -0.000121 0.000056 -0.000055 -0.000151 -0.000155 3C 1s 0.005941 -0.000923 -0.000197 -0.000228 0.000317 -0.000184 3C 2s 0.012753 -0.001981 -0.000421 -0.000473 0.000699 -0.000392 3C 3s -0.022057 0.002680 0.000548 0.001297 -0.000647 0.000446 3C 4s -0.018999 0.008380 0.001750 -0.002354 -0.004491 0.002076 3C 5s -0.086363 0.009288 0.003839 -0.017150 -0.009999 0.006767 3C 1pz 0.032955 -0.099336 -0.000433 -0.013436 -0.055848 0.041418 3C 1px 0.028737 -0.021060 -0.018495 0.028165 0.136714 -0.132717 3C 1py -0.088707 -0.052888 0.007624 0.006519 0.036771 -0.024278 3C 2pz 0.026050 -0.075847 -0.000441 -0.012093 -0.045434 0.033171 3C 2px 0.023209 -0.015046 -0.014525 0.019569 0.106006 -0.103211 3C 2py -0.073908 -0.043694 0.005002 0.007892 0.029807 -0.018831 3C 3pz 0.006466 -0.032053 0.004300 -0.008555 -0.018727 0.015013 3C 3px 0.005230 -0.006661 -0.001028 0.007208 0.049118 -0.048017 3C 3py -0.010839 -0.022109 0.001562 0.006563 0.015772 -0.010965 3C 1dz2 -0.001265 -0.001580 -0.000259 0.000775 0.004513 -0.004109 3C 1dxz 0.001162 -0.002635 0.000213 -0.000972 -0.005420 0.004767 3C 1dyz -0.004353 -0.002024 0.000491 0.000094 -0.000192 0.000607 3C 1dx2y2 -0.002739 0.002481 0.000609 -0.000283 -0.002423 0.002949 3C 1dxy -0.002822 -0.000156 0.000556 -0.000233 0.000237 0.000103 3C 2dz2 -0.002204 -0.003893 -0.000391 0.000374 0.003496 -0.003255 3C 2dxz 0.001487 -0.002595 0.000275 -0.000654 -0.004390 0.003778 3C 2dyz -0.007294 -0.000044 0.000033 0.001044 -0.000701 0.001353 3C 2dx2y2 -0.003485 -0.001221 0.000441 0.000585 -0.001232 0.002188 3C 2dxy -0.003745 -0.000621 -0.000106 0.001028 0.002294 -0.001798 3C 1f0 -0.000606 0.000034 0.000110 -0.000005 -0.000279 0.000337 3C 1f+1 -0.000455 -0.000232 0.000054 0.000004 0.000347 -0.000288 3C 1f-1 -0.000234 0.000999 0.000008 0.000130 0.000097 -0.000048 3C 1f+2 -0.000208 0.000100 -0.000091 0.000220 -0.000076 0.000151 3C 1f-2 -0.000755 0.000218 0.000154 -0.000040 0.000055 0.000033 3C 1f+3 0.000477 0.000276 0.000029 -0.000062 -0.000847 0.000727 3C 1f-3 -0.000710 -0.000674 -0.000030 0.000170 -0.000215 0.000317 4C 1s -0.000741 0.000308 0.003090 0.000142 -0.002877 0.000071 4C 2s -0.001677 0.000696 0.006838 0.000282 -0.006356 0.000141 4C 3s 0.007224 -0.001776 -0.016063 -0.000401 0.012188 0.000569 4C 4s -0.013735 0.000847 0.010249 -0.003786 0.009587 -0.004310 4C 5s -0.023676 -0.019220 0.019429 -0.009758 0.001570 -0.000215 4C 1pz 0.106008 0.060187 -0.004174 -0.009962 -0.015078 -0.013555 4C 1px 0.016253 0.037095 0.005317 0.004471 0.023128 0.035029 4C 1py 0.068627 -0.087552 0.002334 -0.007342 -0.001085 0.006014 4C 2pz 0.064816 0.050897 0.005644 -0.002554 -0.008025 -0.006998 4C 2px 0.008492 0.031441 0.000838 -0.008617 0.007104 0.016199 4C 2py 0.041249 -0.074950 0.004900 -0.008272 -0.002948 0.002584 4C 3pz 0.066479 0.014884 0.023239 0.010227 0.001414 -0.007673 4C 3px 0.011571 0.006122 0.002109 -0.016383 0.009844 0.011820 4C 3py 0.045835 -0.007940 0.014284 -0.002997 0.004258 -0.000603 4C 1dz2 0.000558 0.000270 -0.000128 0.000500 -0.001921 -0.003701 4C 1dxz 0.000047 -0.000085 -0.001223 -0.000812 0.005958 0.006510 4C 1dyz 0.000740 -0.000193 -0.000498 0.000225 0.000588 -0.000098 4C 1dx2y2 -0.000197 0.000660 0.000698 -0.000300 -0.000837 0.000051 4C 1dxy 0.000072 0.000258 -0.000589 -0.000713 0.003940 0.005008 4C 2dz2 0.002768 -0.001743 -0.000625 0.002856 -0.001794 -0.004618 4C 2dxz 0.000748 -0.001559 -0.006771 -0.005056 0.007939 0.008081 4C 2dyz 0.003398 0.000859 -0.000639 -0.000870 -0.000074 -0.001046 4C 2dx2y2 -0.000916 0.000392 0.004433 0.000198 -0.002651 -0.000996 4C 2dxy 0.000566 0.000808 0.000447 -0.003406 0.005505 0.007103 4C 1f0 -0.000495 0.001235 -0.000086 0.000155 0.001192 0.001208 4C 1f+1 -0.001285 -0.000359 -0.000591 -0.000019 -0.001064 -0.000977 4C 1f-1 0.000885 0.000174 0.000016 0.000078 0.000355 0.000381 4C 1f+2 0.000746 0.001776 0.000308 0.000115 -0.000821 -0.000889 4C 1f-2 0.000333 0.001706 -0.000138 -0.000153 -0.001483 -0.001438 4C 1f+3 0.000391 -0.001783 0.000121 0.000062 -0.001293 -0.001346 4C 1f-3 -0.001085 0.001000 -0.000411 0.000335 -0.000133 -0.000335 5C 1s 0.000423 0.000333 0.002512 -0.002850 0.002916 -0.000577 5C 2s 0.000973 0.000723 0.005570 -0.006252 0.006436 -0.001264 5C 3s -0.005348 -0.001276 -0.012982 0.012747 -0.011434 0.002234 5C 4s 0.010905 -0.001504 0.009358 0.005372 -0.013911 0.002372 5C 5s 0.021449 -0.009105 0.009501 0.002766 -0.000074 -0.002696 5C 1pz -0.079375 -0.089621 0.006471 0.001799 0.013239 -0.008475 5C 1px -0.042092 -0.015137 -0.003936 0.012155 -0.021042 0.030479 5C 1py 0.103164 -0.068106 -0.006551 -0.010545 -0.010799 0.003075 5C 2pz -0.050471 -0.075732 0.009428 0.000388 0.005247 -0.003514 5C 2px -0.026169 -0.012078 -0.002496 -0.004222 -0.005916 0.014917 5C 2py 0.059699 -0.059494 -0.010154 -0.004953 -0.003809 0.000443 5C 3pz -0.042472 -0.007406 0.002822 -0.002823 -0.001011 -0.000756 5C 3px -0.025773 0.000219 -0.005261 -0.012762 -0.013629 0.015622 5C 3py 0.063002 -0.017792 -0.008562 0.006608 0.005002 -0.002983 5C 1dz2 0.000069 -0.000614 -0.000260 0.000589 0.001942 -0.002030 5C 1dxz -0.000137 -0.000446 -0.000269 -0.000344 -0.003444 0.002853 5C 1dyz 0.000804 0.000129 0.000444 -0.000878 -0.001919 0.002467 5C 1dx2y2 0.000335 0.000038 0.001143 -0.001236 -0.001961 0.003362 5C 1dxy 0.000226 0.000049 -0.000031 0.001070 0.005601 -0.005178 5C 2dz2 0.001002 0.000229 -0.002980 0.003668 0.003335 -0.003372 5C 2dxz -0.001885 -0.000940 -0.002141 -0.001206 -0.005186 0.004272 5C 2dyz 0.004042 -0.000700 0.000179 -0.003371 -0.002984 0.003187 5C 2dx2y2 0.002865 0.003298 0.004769 -0.008043 -0.002817 0.004608 5C 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0.003710 32O 2s -0.000461 0.000580 0.055239 0.032245 -0.000329 0.008964 32O 3s 0.000727 -0.000817 -0.085162 -0.049886 0.000530 -0.014453 32O 4s 0.000920 -0.001605 -0.128359 -0.074262 0.000735 -0.018554 32O 5s 0.001601 -0.000474 -0.102195 -0.062316 0.000372 -0.024704 32O 1pz 0.005707 0.001703 0.098554 0.056465 -0.002110 0.007528 32O 1px 0.003350 -0.004116 -0.255736 -0.146243 0.000993 -0.019572 32O 1py -0.001672 0.002161 0.193210 0.113342 -0.000945 0.032744 32O 2pz 0.004612 0.001429 0.083321 0.047613 -0.001962 0.006013 32O 2px 0.002779 -0.003614 -0.217700 -0.124247 0.000746 -0.015902 32O 2py -0.001391 0.001749 0.158533 0.093207 -0.000744 0.026562 32O 3pz 0.004902 0.000843 0.045577 0.026178 -0.001888 0.004021 32O 3px 0.001876 -0.001862 -0.118741 -0.068342 0.000393 -0.011484 32O 3py -0.000695 0.001341 0.108504 0.062627 -0.000714 0.017939 32O 1dz2 0.000050 0.000006 0.000130 0.000069 -0.000003 -0.000024 32O 1dxz -0.000085 0.000001 0.000313 0.000181 0.000016 0.000049 32O 1dyz 0.000081 0.000026 0.001470 0.000854 0.000012 0.000155 32O 1dx2y2 -0.000020 -0.000002 -0.000525 -0.000324 0.000009 -0.000146 32O 1dxy 0.000056 -0.000058 -0.004002 -0.002321 0.000034 -0.000428 32O 2dz2 0.000130 -0.000002 -0.002284 -0.001504 -0.000045 -0.000656 32O 2dxz -0.000276 0.000013 -0.000492 -0.000472 0.000108 -0.000034 32O 2dyz 0.000006 0.000077 0.005617 0.003208 -0.000026 0.000512 32O 2dx2y2 -0.000171 -0.000039 -0.003886 -0.002049 0.000086 -0.001025 32O 2dxy 0.000026 -0.000244 -0.014737 -0.008432 0.000105 -0.001387 32O 1f0 0.000055 0.000027 0.001384 0.000794 -0.000031 0.000058 32O 1f+1 0.000049 -0.000016 -0.000804 -0.000460 -0.000012 -0.000019 32O 1f-1 0.000046 0.000023 0.001512 0.000865 -0.000040 0.000171 32O 1f+2 0.000002 -0.000017 -0.000913 -0.000541 0.000007 -0.000063 32O 1f-2 -0.000089 0.000004 0.000253 0.000142 0.000048 0.000064 32O 1f+3 0.000028 -0.000010 -0.000875 -0.000541 -0.000003 -0.000151 32O 1f-3 0.000062 -0.000031 -0.001955 -0.001133 -0.000017 -0.000176 33O 1s 0.007250 -0.000028 -0.002939 0.003787 0.000998 0.000105 33O 2s 0.017402 -0.000100 -0.007125 0.009181 0.002357 0.000164 33O 3s -0.026317 0.000634 0.012119 -0.015675 -0.003123 0.000898 33O 4s -0.040187 -0.001986 0.011868 -0.015193 -0.006092 -0.002784 33O 5s -0.053450 0.001496 0.007113 0.003703 -0.011961 -0.008559 33O 1pz -0.003062 -0.037243 -0.002117 0.011064 0.015906 0.026750 33O 1px -0.098466 -0.028351 0.006054 -0.007094 -0.037640 -0.043619 33O 1py -0.039785 0.064942 -0.001696 0.003797 -0.005956 -0.001851 33O 2pz -0.005399 -0.031937 -0.002344 0.010370 0.012215 0.021051 33O 2px -0.078654 -0.023341 0.005674 -0.007756 -0.030731 -0.035245 33O 2py -0.033399 0.054198 -0.000907 0.001964 -0.005006 -0.001348 33O 3pz 0.002025 -0.015868 -0.006456 0.015120 0.002764 0.004674 33O 3px -0.042232 -0.013271 0.011346 -0.016907 -0.016315 -0.017340 33O 3py -0.015197 0.031736 -0.004727 0.009834 -0.005369 -0.004746 33O 1dz2 -0.001406 -0.001319 -0.000051 0.000055 -0.000090 -0.000128 33O 1dxz -0.001077 0.000293 0.000190 -0.000377 -0.000795 -0.001055 33O 1dyz -0.000688 0.001121 -0.000162 0.000067 -0.000114 -0.000162 33O 1dx2y2 0.001945 0.000477 -0.000033 0.000188 0.000573 0.000773 33O 1dxy 0.000811 -0.001487 0.000100 -0.000056 -0.000084 -0.000086 33O 2dz2 -0.005238 -0.003545 0.000130 0.000124 -0.000947 -0.001027 33O 2dxz -0.001388 0.001441 0.000940 -0.002645 -0.001323 -0.001788 33O 2dyz -0.002482 0.003014 -0.000194 0.000012 -0.000934 -0.001230 33O 2dx2y2 0.005896 0.001742 -0.001011 0.001864 0.001702 0.001892 33O 2dxy 0.004002 -0.004255 -0.000145 -0.000197 0.000179 0.000103 33O 1f0 -0.000928 -0.000667 -0.000000 -0.000052 -0.000182 -0.000194 33O 1f+1 0.000592 0.000848 -0.000004 -0.000036 -0.000101 -0.000168 33O 1f-1 -0.000396 0.000229 -0.000132 0.000166 -0.000128 -0.000114 33O 1f+2 0.001047 -0.000118 0.000016 0.000086 0.000382 0.000417 33O 1f-2 0.000629 -0.000951 0.000080 -0.000023 0.000020 0.000013 33O 1f+3 0.000955 0.000109 -0.000013 0.000105 0.000182 0.000174 33O 1f-3 0.000336 -0.000754 -0.000006 -0.000014 -0.000051 -0.000092 34O 1s -0.007982 -0.000049 -0.004738 -0.001967 -0.003166 -0.000078 34O 2s -0.019140 -0.000147 -0.011478 -0.004756 -0.007740 -0.000084 34O 3s 0.028877 0.000690 0.019405 0.007897 0.013474 -0.001184 34O 4s 0.043986 -0.002139 0.019745 0.009125 0.013619 0.003196 34O 5s 0.057174 -0.000339 0.005483 -0.007687 0.013991 0.007570 34O 1pz 0.038682 0.067340 -0.002786 -0.002682 -0.001122 0.007931 34O 1px -0.087781 0.015564 -0.014384 -0.010677 0.039452 -0.054350 34O 1py -0.055991 0.045151 0.003973 0.004184 -0.020003 0.004127 34O 2pz 0.031800 0.056173 -0.002017 -0.001867 -0.001133 0.006316 34O 2px -0.068851 0.011969 -0.013828 -0.010068 0.031820 -0.043805 34O 2py -0.047446 0.038659 0.002272 0.002732 -0.015594 0.002755 34O 3pz 0.014856 0.033164 0.000255 0.000338 -0.004474 0.006892 34O 3px -0.039512 0.007166 -0.017627 -0.009641 0.013519 -0.016925 34O 3py -0.021742 0.019325 0.010691 0.006700 -0.003658 -0.003234 34O 1dz2 0.000851 -0.000224 0.000323 0.000189 -0.000352 0.000630 34O 1dxz 0.001212 0.001812 -0.000038 0.000072 -0.000298 0.000311 34O 1dyz -0.000044 -0.000385 -0.000003 -0.000042 0.000429 -0.000207 34O 1dx2y2 -0.002162 0.000683 -0.000389 -0.000349 0.000969 -0.001214 34O 1dxy -0.001427 0.001262 0.000193 -0.000014 -0.000087 0.000141 34O 2dz2 0.001660 -0.000964 0.001352 0.000910 -0.000397 0.000968 34O 2dxz 0.004706 0.005201 0.000633 0.000373 -0.001263 0.001217 34O 2dyz 0.000405 -0.001166 -0.000072 -0.000302 0.001810 -0.001036 34O 2dx2y2 -0.004982 0.001527 -0.002728 -0.001904 0.002717 -0.002588 34O 2dxy -0.006227 0.003981 0.000250 0.000410 0.001047 -0.000739 34O 1f0 -0.000622 -0.000794 0.000049 0.000005 -0.000087 -0.000115 34O 1f+1 0.000564 -0.000085 0.000087 0.000082 -0.000225 0.000281 34O 1f-1 0.000272 -0.000412 -0.000007 0.000018 0.000017 -0.000043 34O 1f+2 0.000621 0.000903 0.000141 0.000125 -0.000279 0.000066 34O 1f-2 -0.000162 -0.000589 0.000178 0.000043 -0.000091 -0.000126 34O 1f+3 0.001379 -0.000622 -0.000023 0.000089 -0.000114 0.000385 34O 1f-3 0.000701 -0.000677 -0.000051 -0.000017 0.000126 -0.000198 35O 1s 0.007836 0.000046 -0.001442 0.000738 0.003233 0.000929 35O 2s 0.018815 0.000091 -0.003526 0.001758 0.007871 0.002319 35O 3s -0.028671 0.000239 0.006715 -0.002370 -0.013227 -0.004598 35O 4s -0.042277 -0.002155 0.002944 -0.005170 -0.015734 -0.003483 35O 5s -0.052903 0.001183 -0.004661 -0.010508 -0.017328 -0.001971 35O 1pz -0.063161 -0.039278 0.008297 -0.020483 -0.015320 -0.001545 35O 1px 0.093716 -0.022560 -0.001436 0.013317 -0.031264 -0.042878 35O 1py -0.000000 0.067473 0.002342 -0.006476 -0.012884 -0.014887 35O 2pz -0.052954 -0.033465 0.007237 -0.016316 -0.012151 -0.001240 35O 2px 0.074535 -0.019647 -0.002588 0.010032 -0.025943 -0.035368 35O 2py -0.001472 0.056246 0.002094 -0.005195 -0.010758 -0.012696 35O 3pz -0.025614 -0.016318 0.000573 -0.011137 -0.000813 0.007080 35O 3px 0.043416 -0.010166 -0.019266 -0.001269 -0.013305 -0.015359 35O 3py 0.001749 0.032911 -0.010265 -0.008624 -0.000451 0.000028 35O 1dz2 -0.001169 -0.000177 0.000033 -0.000049 0.000646 0.000662 35O 1dxz -0.001592 -0.001141 0.000086 -0.000322 -0.000051 -0.000033 35O 1dyz -0.000812 -0.000291 0.000021 -0.000129 0.000344 0.000180 35O 1dx2y2 0.002045 -0.001386 0.000001 0.000269 -0.000571 -0.000728 35O 1dxy 0.000507 0.001470 -0.000053 -0.000053 -0.000280 -0.000547 35O 2dz2 -0.002600 -0.000194 0.000264 0.000181 0.002094 0.001536 35O 2dxz -0.006768 -0.003345 0.000411 -0.001066 0.000585 0.000467 35O 2dyz -0.002402 -0.001231 -0.000103 -0.000290 0.001890 0.001106 35O 2dx2y2 0.006108 -0.003841 -0.000706 0.000390 -0.001760 -0.001744 35O 2dxy 0.000288 0.004256 -0.000726 -0.000658 -0.000500 -0.000927 35O 1f0 0.000677 0.000318 -0.000023 0.000107 -0.000008 0.000049 35O 1f+1 -0.000968 -0.000189 -0.000014 -0.000112 0.000149 0.000273 35O 1f-1 -0.000344 -0.000450 -0.000055 -0.000130 -0.000186 0.000162 35O 1f+2 -0.000524 -0.000718 0.000097 -0.000021 0.000048 -0.000121 35O 1f-2 -0.000727 -0.000340 -0.000042 -0.000170 -0.000136 -0.000026 35O 1f+3 -0.001001 0.001212 0.000035 -0.000137 0.000100 0.000126 35O 1f-3 -0.000728 -0.000360 0.000030 -0.000036 0.000241 0.000321 72 73 74 75 76 77 -0.38742 -0.38703 -0.38191 -0.36782 -0.36747 -0.36277 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000759 -0.000067 0.000031 -0.000081 -0.000069 0.000056 0Cu 2s 0.002363 0.000202 -0.000087 0.000249 0.000222 -0.000158 0Cu 3s -0.005901 -0.000526 0.000262 -0.000629 -0.000521 0.000459 0Cu 4s -0.005533 -0.000427 0.000128 -0.000578 -0.000588 0.000264 0Cu 5s 0.025379 0.001828 0.000102 0.001526 0.002125 -0.000477 0Cu 6s -0.005241 0.000731 -0.000523 -0.002791 -0.003398 -0.001570 0Cu 1pz -0.001012 0.005156 -0.000112 0.003964 -0.004646 -0.000054 0Cu 1px 0.001594 0.001838 -0.000064 0.002456 -0.000392 -0.000278 0Cu 1py -0.005097 -0.000487 -0.000088 -0.004410 -0.004430 -0.000332 0Cu 2pz 0.002790 -0.014295 0.000312 -0.010844 0.012711 0.000147 0Cu 2px -0.004410 -0.005097 0.000181 -0.006728 0.001074 0.000779 0Cu 2py 0.014135 0.001346 0.000243 0.012068 0.012123 0.000918 0Cu 3pz 0.000216 -0.000451 -0.000004 -0.001864 0.002133 0.000021 0Cu 3px -0.000238 -0.000165 -0.000031 -0.001070 0.000182 -0.000038 0Cu 3py 0.000406 0.000069 0.000013 0.002019 0.002066 0.000047 0Cu 1dz2 -0.008603 -0.015501 0.092767 0.009383 -0.022972 0.193389 0Cu 1dxz -0.022346 0.027707 0.045130 -0.024777 0.016452 0.103123 0Cu 1dyz 0.008423 0.008146 -0.054601 -0.009242 0.001392 -0.147030 0Cu 1dx2y2 0.033293 0.014183 0.064905 -0.015917 -0.007810 0.139765 0Cu 1dxy -0.025239 0.000178 0.005703 0.019486 0.026902 0.005516 0Cu 2dz2 -0.005019 -0.009038 0.052780 0.005401 -0.013068 0.110135 0Cu 2dxz -0.013016 0.016124 0.025703 -0.014248 0.009334 0.058813 0Cu 2dyz 0.004896 0.004865 -0.031387 -0.005242 0.000794 -0.084756 0Cu 2dx2y2 0.019421 0.008264 0.036924 -0.009059 -0.004496 0.079676 0Cu 2dxy -0.014697 0.000144 0.003110 0.011029 0.015373 0.002829 0Cu 3dz2 -0.003225 -0.006461 0.036867 0.004053 -0.009333 0.068243 0Cu 3dxz -0.009013 0.011572 0.018121 -0.009986 0.007435 0.038813 0Cu 3dyz 0.003661 0.003117 -0.022061 -0.003953 0.000539 -0.061081 0Cu 3dx2y2 0.013451 0.005822 0.025914 -0.006668 -0.002765 0.050322 0Cu 3dxy -0.010462 -0.000083 0.002246 0.008802 0.011502 -0.000679 0Cu 4pz -0.004156 0.019875 -0.000509 0.025457 -0.027272 -0.000434 0Cu 4px 0.004330 0.006970 -0.000038 0.014729 -0.002084 -0.000482 0Cu 4py -0.019445 -0.001611 -0.000176 -0.025996 -0.028425 -0.000514 0Cu 4dz2 -0.000364 -0.000822 0.003907 0.001472 -0.003649 0.017040 0Cu 4dxz -0.000737 0.005033 0.001900 -0.000845 0.001721 0.008166 0Cu 4dyz 0.001461 0.009641 -0.001702 0.003748 -0.003533 -0.003168 0Cu 4dx2y2 0.001029 0.002984 0.001889 -0.002852 -0.002285 0.008421 0Cu 4dxy -0.012042 0.002946 0.000656 0.001280 -0.001660 0.004364 0Cu 1f0 -0.000080 -0.000057 0.000055 0.000365 0.000035 -0.000028 0Cu 1f+1 -0.000052 0.000115 -0.000062 0.000167 -0.000120 0.000026 0Cu 1f-1 -0.000214 0.000159 -0.000035 -0.000041 0.000425 0.000033 0Cu 1f+2 -0.000055 -0.000278 -0.000010 0.000286 0.000006 0.000038 0Cu 1f-2 -0.000204 -0.000061 0.000012 0.000065 0.000177 -0.000007 0Cu 1f+3 0.000044 0.000145 0.000062 -0.000079 0.000072 -0.000026 0Cu 1f-3 -0.000134 -0.000013 0.000033 -0.000086 -0.000177 -0.000017 1Cu 1s -0.000914 -0.000046 0.000040 -0.000028 -0.000034 -0.000035 1Cu 2s 0.002790 0.000132 -0.000110 0.000092 0.000097 0.000079 1Cu 3s -0.007204 -0.000380 0.000345 -0.000210 -0.000276 -0.000331 1Cu 4s -0.006616 -0.000272 0.000165 -0.000197 -0.000143 -0.000067 1Cu 5s 0.031207 0.001165 -0.000013 0.001545 0.000848 -0.000033 1Cu 6s -0.002949 0.000645 -0.000836 0.002614 0.003248 0.001434 1Cu 1pz 0.000975 -0.005134 0.000099 0.004103 -0.004771 -0.000066 1Cu 1px -0.001644 -0.001849 0.000083 0.002499 -0.000428 -0.000280 1Cu 1py 0.005101 0.000504 0.000104 -0.004531 -0.004611 -0.000333 1Cu 2pz -0.002698 0.014302 -0.000277 -0.011269 0.013105 0.000183 1Cu 2px 0.004560 0.005151 -0.000234 -0.006867 0.001179 0.000784 1Cu 2py -0.014213 -0.001401 -0.000289 0.012449 0.012671 0.000930 1Cu 3pz -0.000166 0.000133 0.000004 -0.001768 0.002003 0.000028 1Cu 3px 0.000224 0.000035 0.000032 -0.001012 0.000170 -0.000040 1Cu 3py -0.000094 -0.000033 0.000008 0.001899 0.001948 -0.000000 1Cu 1dz2 -0.008461 -0.020680 0.118333 -0.012990 0.030837 -0.295778 1Cu 1dxz -0.025372 0.034043 0.058038 0.033754 -0.028470 -0.098256 1Cu 1dyz 0.011015 0.006266 -0.070729 0.021633 0.005491 -0.068185 1Cu 1dx2y2 0.037287 0.017977 0.082877 0.025104 0.011141 -0.173254 1Cu 1dxy -0.034487 -0.000777 0.007283 -0.026477 -0.037451 -0.095774 1Cu 2dz2 -0.004869 -0.011910 0.067280 -0.007412 0.017424 -0.167342 1Cu 2dxz -0.014588 0.019616 0.032949 0.019214 -0.016062 -0.055954 1Cu 2dyz 0.006332 0.003746 -0.040175 0.012173 0.003066 -0.036455 1Cu 2dx2y2 0.021474 0.010358 0.047089 0.014202 0.006379 -0.098239 1Cu 2dxy -0.019900 -0.000408 0.004107 -0.014902 -0.021224 -0.053574 1Cu 3dz2 -0.002737 -0.008113 0.046138 -0.005150 0.011808 -0.102638 1Cu 3dxz -0.009267 0.013242 0.022417 0.012782 -0.011400 -0.035809 1Cu 3dyz 0.004417 0.001913 -0.025816 0.008173 0.001878 -0.016767 1Cu 3dx2y2 0.013584 0.006905 0.032216 0.009698 0.003836 -0.060748 1Cu 3dxy -0.013513 -0.000525 0.003455 -0.011034 -0.014829 -0.031170 1Cu 4pz 0.004040 -0.019870 0.000473 0.026486 -0.028242 -0.000624 1Cu 4px -0.004785 -0.006920 0.000080 0.015254 -0.002176 -0.000323 1Cu 4py 0.019754 0.001627 0.000057 -0.026931 -0.029496 -0.000435 1Cu 4dz2 -0.000532 -0.000888 0.006003 -0.001831 0.003797 -0.014746 1Cu 4dxz -0.000203 0.004949 0.002612 0.001218 -0.002383 -0.007485 1Cu 4dyz 0.001021 0.009088 -0.000625 -0.003647 0.003417 0.009478 1Cu 4dx2y2 -0.000138 0.002862 0.002802 0.003260 0.002215 -0.006959 1Cu 4dxy -0.012958 0.002689 0.001617 -0.002239 0.000561 -0.001763 1Cu 1f0 0.000081 0.000043 -0.000039 0.000411 0.000035 0.000011 1Cu 1f+1 0.000038 -0.000110 0.000044 0.000192 -0.000129 -0.000038 1Cu 1f-1 0.000191 -0.000149 0.000048 -0.000045 0.000476 0.000127 1Cu 1f+2 0.000031 0.000261 0.000016 0.000331 0.000004 0.000095 1Cu 1f-2 0.000180 0.000074 -0.000036 0.000084 0.000200 -0.000183 1Cu 1f+3 -0.000058 -0.000136 -0.000053 -0.000087 0.000090 -0.000030 1Cu 1f-3 0.000110 0.000008 -0.000014 -0.000097 -0.000203 0.000075 2C 1s -0.000051 0.000016 -0.000467 0.000685 -0.000700 0.000865 2C 2s -0.000111 0.000025 -0.001018 0.001512 -0.001590 0.001921 2C 3s 0.000329 -0.000092 0.001481 -0.001991 0.001208 -0.003024 2C 4s -0.000202 -0.000306 0.004293 -0.007416 0.013029 -0.005281 2C 5s -0.002010 -0.004750 0.030081 -0.023339 -0.040008 -0.019235 2C 1pz -0.037102 0.047918 0.059767 -0.083437 0.016654 -0.021423 2C 1px 0.121162 -0.142729 0.039915 -0.056999 -0.005722 -0.011351 2C 1py 0.025908 -0.030569 -0.120462 0.147833 0.048372 -0.012392 2C 2pz -0.029554 0.037079 0.047820 -0.067289 0.017260 -0.017960 2C 2px 0.093978 -0.110457 0.030828 -0.044566 -0.003543 -0.008656 2C 2py 0.020126 -0.023895 -0.091785 0.113360 0.040344 -0.010651 2C 3pz -0.011013 0.014937 0.031081 -0.038308 -0.002939 -0.014541 2C 3px 0.040208 -0.050580 0.016279 -0.022626 -0.003555 0.003335 2C 3py 0.007380 -0.011868 -0.040908 0.052745 0.009354 -0.000655 2C 1dz2 0.000457 -0.000494 -0.002881 0.004245 0.002107 -0.000889 2C 1dxz -0.001365 0.001658 -0.004169 0.005847 0.001800 -0.000156 2C 1dyz 0.002181 -0.002372 0.003256 -0.005358 0.000569 -0.001406 2C 1dx2y2 0.002631 -0.003099 0.002163 -0.002259 -0.001039 0.000031 2C 1dxy -0.005433 0.006454 0.003356 -0.004333 -0.000528 0.000568 2C 2dz2 0.001512 -0.001797 -0.003319 0.005666 0.003292 -0.001226 2C 2dxz -0.002663 0.003076 -0.003238 0.005101 0.002168 0.000106 2C 2dyz 0.001038 -0.001355 0.003606 -0.006344 0.001617 -0.000701 2C 2dx2y2 0.001425 -0.001767 -0.000115 0.001297 -0.000946 0.000721 2C 2dxy -0.004508 0.005419 0.002507 -0.003109 -0.000163 0.000462 2C 1f0 0.000647 -0.000789 -0.000337 0.000754 0.000320 -0.000110 2C 1f+1 -0.000503 0.000619 0.000274 -0.000234 0.000310 -0.000146 2C 1f-1 -0.000130 0.000171 -0.000202 0.000178 0.000582 -0.000259 2C 1f+2 -0.000309 0.000349 -0.000494 0.001076 -0.000184 0.000146 2C 1f-2 -0.000264 0.000323 -0.000178 0.000303 0.000156 0.000227 2C 1f+3 0.000166 -0.000185 -0.000080 0.000023 0.000157 0.000122 2C 1f-3 0.000129 -0.000158 0.000451 -0.000776 -0.000074 -0.000012 3C 1s -0.000222 -0.000147 0.000470 0.000671 0.000731 -0.000800 3C 2s -0.000481 -0.000308 0.001000 0.001523 0.001583 -0.001774 3C 3s 0.000599 0.000201 -0.001022 -0.001007 -0.001697 0.002843 3C 4s 0.002311 0.002579 -0.006809 -0.013219 -0.009933 0.004120 3C 5s -0.001761 0.008658 -0.017160 0.034461 -0.011122 0.015192 3C 1pz 0.048680 0.044134 0.116460 -0.046355 0.147072 0.019402 3C 1px -0.155534 -0.132235 0.032820 -0.016266 0.029512 0.016297 3C 1py -0.031559 -0.023298 0.069463 0.013016 0.097278 -0.014608 3C 2pz 0.038661 0.035544 0.087989 -0.038606 0.112167 0.015580 3C 2px -0.120703 -0.102905 0.023947 -0.014188 0.021098 0.013387 3C 2py -0.024325 -0.018577 0.055812 0.014636 0.078213 -0.011803 3C 3pz 0.016657 0.015219 0.040256 -0.010150 0.052623 0.010761 3C 3px -0.056316 -0.043723 0.011988 -0.001734 0.012427 -0.002980 3C 3py -0.011800 -0.010493 0.032050 -0.002336 0.041385 -0.007907 3C 1dz2 -0.004909 -0.004214 0.000199 0.000503 -0.000723 0.000240 3C 1dxz 0.005677 0.004977 0.002139 -0.001139 0.002677 -0.000142 3C 1dyz 0.000625 0.000744 0.004500 -0.000006 0.007015 -0.000601 3C 1dx2y2 0.003531 0.002949 -0.005175 0.002580 -0.006907 -0.001662 3C 1dxy -0.000076 -0.000011 0.000274 0.000875 0.000610 -0.000574 3C 2dz2 -0.004308 -0.003765 -0.001039 0.001083 -0.003362 0.000226 3C 2dxz 0.005046 0.004348 0.000491 -0.001366 0.000088 0.000236 3C 2dyz 0.001654 0.001522 0.004398 0.001218 0.007336 -0.000116 3C 2dx2y2 0.003028 0.002566 -0.003535 0.003531 -0.005453 -0.001911 3C 2dxy -0.002708 -0.002496 0.000482 0.001693 0.000545 0.000034 3C 1f0 0.000394 0.000342 -0.000246 0.000340 -0.000293 -0.000012 3C 1f+1 -0.000364 -0.000310 -0.000389 0.000161 -0.000730 -0.000158 3C 1f-1 -0.000032 -0.000007 0.000395 -0.000090 0.001001 -0.000068 3C 1f+2 0.000259 0.000246 -0.000225 0.000344 -0.000242 -0.000242 3C 1f-2 -0.000036 -0.000030 0.000416 0.000288 0.000812 0.000059 3C 1f+3 0.001016 0.000883 -0.000023 -0.000413 0.000074 0.000104 3C 1f-3 0.000457 0.000423 0.000196 0.000332 0.000192 -0.000255 4C 1s -0.000398 -0.000123 0.000255 0.000343 -0.002773 0.004088 4C 2s -0.000868 -0.000275 0.000565 0.000773 -0.006188 0.009022 4C 3s 0.000721 0.001842 -0.001020 -0.001806 0.012941 -0.016060 4C 4s 0.005705 -0.006920 -0.001651 0.001377 -0.001946 -0.020557 4C 5s 0.003654 -0.008843 -0.021240 0.018315 0.038353 -0.001539 4C 1pz 0.010324 -0.014098 -0.006380 0.040997 -0.018057 0.004999 4C 1px -0.037611 0.045044 -0.003743 0.025096 -0.000126 0.024698 4C 1py -0.009201 0.009571 0.018981 -0.063076 -0.034217 0.014842 4C 2pz 0.005944 -0.008788 -0.003274 0.030759 -0.007897 0.004038 4C 2px -0.021435 0.024319 -0.002825 0.018975 0.002917 0.014125 4C 2py -0.005645 0.004379 0.013491 -0.051006 -0.022488 0.010256 4C 3pz 0.003049 -0.011250 0.012519 0.001000 -0.015577 -0.009211 4C 3px -0.001004 0.000708 -0.000304 0.006797 0.000922 -0.010969 4C 3py 0.002465 -0.006130 0.022949 -0.034898 -0.015091 -0.010550 4C 1dz2 0.003275 -0.003970 -0.004472 0.006415 0.003518 -0.000920 4C 1dxz -0.005313 0.006792 -0.002015 0.003154 0.002605 -0.002294 4C 1dyz 0.000396 0.000053 0.002398 -0.004158 0.000990 -0.003969 4C 1dx2y2 -0.000058 0.000289 -0.002285 0.004728 -0.001657 -0.000867 4C 1dxy -0.004748 0.004821 -0.000135 0.000276 -0.000925 0.006249 4C 2dz2 0.004718 -0.005233 -0.011998 0.014686 0.004574 -0.000196 4C 2dxz -0.007022 0.009645 -0.006270 0.007582 0.005209 -0.005511 4C 2dyz 0.001682 -0.000556 0.005796 -0.007465 -0.001674 -0.006406 4C 2dx2y2 0.000714 -0.001263 -0.005290 0.008768 -0.003226 -0.002608 4C 2dxy -0.007462 0.006418 0.000036 -0.000167 -0.002855 0.010796 4C 1f0 -0.001029 0.001142 0.001105 -0.001563 0.000112 0.000949 4C 1f+1 0.000884 -0.000767 0.001212 -0.002225 0.000388 -0.000996 4C 1f-1 -0.000154 0.000308 -0.000143 0.000386 0.000091 -0.000789 4C 1f+2 0.000886 -0.001036 0.000405 0.000067 -0.000607 -0.000644 4C 1f-2 0.000927 -0.001295 -0.000864 0.001827 0.000262 0.001022 4C 1f+3 0.001072 -0.001529 0.000829 -0.002029 -0.000743 0.001365 4C 1f-3 0.000496 -0.000531 -0.001309 0.002248 0.001187 0.000153 5C 1s -0.000696 -0.000172 -0.000242 0.002710 0.000679 -0.003993 5C 2s -0.001529 -0.000374 -0.000531 0.006053 0.001513 -0.008835 5C 3s 0.002662 0.000059 0.001011 -0.012922 -0.002684 0.015908 5C 4s 0.002699 0.004180 0.001928 0.002983 -0.001468 0.018545 5C 5s -0.004405 0.005564 0.012666 -0.035811 0.008271 0.003132 5C 1pz -0.015339 -0.013499 -0.016588 0.030721 -0.063202 -0.006429 5C 1px 0.047132 0.042212 -0.007795 0.014826 -0.010689 -0.028533 5C 1py 0.008544 0.007096 -0.007545 -0.016094 -0.046909 0.004644 5C 2pz -0.007804 -0.006320 -0.012926 0.020410 -0.051992 -0.006645 5C 2px 0.025655 0.023863 -0.004635 0.009787 -0.008832 -0.015847 5C 2py 0.003813 0.002096 -0.002444 -0.005679 -0.033478 0.004058 5C 3pz -0.002366 0.005654 -0.019218 0.011950 -0.032525 0.000535 5C 3px 0.003414 0.005460 -0.008753 0.006628 -0.010925 0.009188 5C 3py 0.002517 -0.009950 0.006616 -0.010890 -0.006483 -0.009343 5C 1dz2 -0.002413 -0.002583 -0.003811 0.000434 -0.006753 0.003363 5C 1dxz 0.003541 0.003517 -0.001468 -0.001251 -0.002794 -0.004213 5C 1dyz 0.003182 0.002851 0.002150 0.000154 0.004110 -0.001350 5C 1dx2y2 0.004329 0.003802 -0.003655 0.004267 -0.004534 -0.003869 5C 1dxy -0.007109 -0.005511 0.000125 0.001701 0.000090 -0.003712 5C 2dz2 -0.003918 -0.005061 -0.009695 -0.000728 -0.013777 0.005788 5C 2dxz 0.005437 0.005272 -0.002497 -0.001747 -0.004032 -0.007079 5C 2dyz 0.004409 0.003790 0.005985 -0.003269 0.008388 -0.000858 5C 2dx2y2 0.005935 0.006245 -0.010217 0.006931 -0.011224 -0.005875 5C 2dxy -0.009527 -0.006704 -0.001478 0.001573 -0.001289 -0.008975 5C 1f0 0.000952 0.000644 0.000484 -0.000661 0.000932 0.001205 5C 1f+1 -0.000575 -0.000431 0.001426 -0.001124 0.002527 -0.000697 5C 1f-1 -0.000601 -0.000435 -0.000462 0.000003 0.000004 -0.000759 5C 1f+2 -0.001588 -0.001359 -0.000967 0.000516 -0.002259 -0.000680 5C 1f-2 0.000295 0.000176 -0.000343 0.000478 -0.000173 0.000888 5C 1f+3 -0.001407 -0.001533 -0.000264 -0.000558 -0.000595 0.001326 5C 1f-3 -0.001338 -0.001101 0.001397 0.000259 0.002565 0.000455 6C 1s -0.000379 0.000017 -0.000257 -0.002574 -0.000566 -0.004023 6C 2s -0.000832 0.000043 -0.000565 -0.005753 -0.001261 -0.008886 6C 3s 0.001426 -0.000677 0.001067 0.012362 0.002195 0.016039 6C 4s 0.001067 0.003127 0.001963 -0.003609 0.001013 0.019309 6C 5s -0.003252 0.006135 0.012639 0.036062 -0.008478 0.003206 6C 1pz 0.014747 0.013386 0.018635 0.030841 -0.063622 0.017613 6C 1px -0.041553 -0.040031 0.000668 0.013082 -0.010162 -0.016605 6C 1py -0.010118 -0.008355 0.006106 -0.016190 -0.046526 -0.018450 6C 2pz 0.007684 0.006487 0.013834 0.020561 -0.052197 0.010822 6C 2px -0.022702 -0.022797 0.000894 0.008408 -0.008585 -0.007509 6C 2py -0.005158 -0.003212 0.001854 -0.005851 -0.033369 -0.010534 6C 3pz 0.002445 -0.005562 0.019491 0.012697 -0.032198 -0.007637 6C 3px -0.001109 -0.004852 0.007012 0.006949 -0.010511 0.002230 6C 3py -0.003559 0.009739 -0.006663 -0.012174 -0.007171 0.008103 6C 1dz2 -0.002120 -0.002451 -0.003797 -0.000492 0.006614 -0.002718 6C 1dxz 0.003139 0.003356 -0.001569 0.001285 0.003004 0.007250 6C 1dyz 0.002867 0.002756 0.002525 -0.000003 -0.004114 -0.000518 6C 1dx2y2 0.003960 0.003741 -0.003149 -0.004018 0.004580 -0.001384 6C 1dxy -0.006358 -0.005237 -0.001032 -0.001965 0.000191 0.000598 6C 2dz2 -0.003390 -0.004878 -0.009523 0.000712 0.013543 -0.004303 6C 2dxz 0.004854 0.005035 -0.002953 0.001725 0.004447 0.011775 6C 2dyz 0.004085 0.003760 0.006435 0.003414 -0.008471 -0.000836 6C 2dx2y2 0.005598 0.006141 -0.009597 -0.006696 0.011266 -0.002722 6C 2dxy -0.008524 -0.006401 -0.003038 -0.001939 0.001759 0.004676 6C 1f0 -0.000881 -0.000630 -0.000675 -0.000652 0.000977 0.000920 6C 1f+1 0.000504 0.000401 -0.001260 -0.001112 0.002486 -0.001073 6C 1f-1 0.000543 0.000414 0.000581 -0.000042 -0.000027 -0.000853 6C 1f+2 0.001414 0.001291 0.001177 0.000425 -0.002319 -0.000627 6C 1f-2 -0.000203 -0.000120 0.000265 0.000536 -0.000158 0.000972 6C 1f+3 0.001201 0.001424 0.000310 -0.000646 -0.000620 0.001209 6C 1f-3 0.001261 0.001101 -0.001298 0.000159 0.002538 0.000498 7C 1s -0.000655 0.000124 0.000261 -0.000694 0.002500 0.004107 7C 2s -0.001430 0.000267 0.000579 -0.001548 0.005586 0.009092 7C 3s 0.001586 0.001003 -0.001187 0.003195 -0.011881 -0.016460 7C 4s 0.007729 -0.008852 -0.000906 0.000229 0.003296 -0.018969 7C 5s 0.001807 -0.006897 -0.020362 -0.016898 -0.037310 -0.006258 7C 1pz -0.014042 0.016869 0.004253 0.042205 -0.017708 -0.020048 7C 1px 0.040824 -0.047230 0.010604 0.025597 0.001005 0.021258 7C 1py 0.008759 -0.009228 -0.017743 -0.062225 -0.032668 -0.010975 7C 2pz -0.008573 0.011071 0.002158 0.031738 -0.007744 -0.012644 7C 2px 0.022775 -0.025137 0.006242 0.019314 0.003768 0.011882 7C 2py 0.004931 -0.003679 -0.013073 -0.050423 -0.021317 -0.008790 7C 3pz -0.005134 0.013049 -0.012703 0.000750 -0.015737 0.008016 7C 3px 0.001756 -0.000939 0.002270 0.007146 0.000922 -0.008160 7C 3py -0.003372 0.006886 -0.022265 -0.035026 -0.014997 -0.000976 7C 1dz2 0.003705 -0.004282 -0.003823 -0.006133 -0.003186 -0.003072 7C 1dxz -0.005893 0.007176 -0.003060 -0.003196 -0.002744 -0.000850 7C 1dyz 0.000419 -0.000009 0.002175 0.004172 -0.000935 0.000715 7C 1dx2y2 -0.000043 0.000315 -0.002656 -0.005106 0.001485 0.004878 7C 1dxy -0.005202 0.005148 -0.000201 -0.000041 0.000794 -0.005387 7C 2dz2 0.005155 -0.005491 -0.011182 -0.014174 -0.004068 -0.006134 7C 2dxz -0.007728 0.010202 -0.007548 -0.007582 -0.005220 0.000242 7C 2dyz 0.001837 -0.000633 0.005373 0.007396 0.001710 0.002489 7C 2dx2y2 0.000986 -0.001550 -0.005858 -0.009518 0.002904 0.009104 7C 2dxy -0.007953 0.006712 0.000492 0.000655 0.002799 -0.008860 7C 1f0 0.001177 -0.001257 -0.001059 -0.001548 0.000025 0.001000 7C 1f+1 -0.000891 0.000775 -0.001211 -0.002245 0.000491 -0.000861 7C 1f-1 0.000198 -0.000348 0.000232 0.000407 0.000061 -0.000936 7C 1f+2 -0.001016 0.001156 -0.000474 0.000062 -0.000554 -0.000735 7C 1f-2 -0.001059 0.001401 0.000674 0.001800 0.000366 0.001061 7C 1f+3 -0.001185 0.001620 -0.001108 -0.002085 -0.000653 0.001170 7C 1f-3 -0.000494 0.000517 0.001218 0.002212 0.001159 0.000542 8C 1s -0.000094 -0.000046 0.000457 -0.000648 -0.000712 -0.000901 8C 2s -0.000196 -0.000080 0.000974 -0.001472 -0.001541 -0.002001 8C 3s 0.000008 -0.000278 -0.001030 0.000954 0.001666 0.002924 8C 4s 0.001848 0.002170 -0.006486 0.012956 0.009659 0.006695 8C 5s -0.003985 0.007671 -0.016964 -0.036345 0.010097 0.013852 8C 1pz -0.043120 -0.041843 -0.121019 -0.045172 0.148348 -0.011674 8C 1px 0.138379 0.126297 -0.017360 -0.017932 0.027437 -0.000523 8C 1py 0.029756 0.023111 -0.066465 0.012156 0.096535 0.027106 8C 2pz -0.034407 -0.033764 -0.091692 -0.037576 0.113238 -0.010672 8C 2px 0.107266 0.098241 -0.011941 -0.015425 0.019559 -0.001084 8C 2py 0.023109 0.018521 -0.053421 0.013845 0.077486 0.023033 8C 3pz -0.014668 -0.014639 -0.042343 -0.009712 0.053374 0.001645 8C 3px 0.050066 0.041553 -0.005434 -0.001885 0.011346 -0.007511 8C 3py 0.010648 0.010165 -0.030723 -0.002955 0.040903 0.011987 8C 1dz2 -0.004300 -0.003951 -0.000174 -0.000405 0.000658 -0.000777 8C 1dxz 0.005199 0.004877 0.002590 0.001019 -0.002625 0.001125 8C 1dyz 0.000531 0.000717 0.004597 0.000019 -0.007042 -0.000943 8C 1dx2y2 0.003027 0.002719 -0.004839 -0.002595 0.006944 -0.000404 8C 1dxy -0.000114 -0.000036 0.000139 -0.000885 -0.000470 -0.000793 8C 2dz2 -0.003866 -0.003614 -0.001452 -0.000977 0.003353 -0.000254 8C 2dxz 0.004677 0.004271 0.000980 0.001209 -0.000066 0.000990 8C 2dyz 0.001291 0.001364 0.004554 -0.001257 -0.007320 -0.000881 8C 2dx2y2 0.002593 0.002369 -0.003230 -0.003567 0.005494 -0.001004 8C 2dxy -0.002537 -0.002460 0.000117 -0.001552 -0.000351 -0.001285 8C 1f0 -0.000327 -0.000310 0.000215 0.000350 -0.000314 0.000192 8C 1f+1 0.000348 0.000318 0.000429 0.000146 -0.000728 -0.000063 8C 1f-1 0.000042 0.000012 -0.000409 -0.000087 0.001024 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-0.001670 -0.000153 0.000204 35O 2dz2 0.001912 -0.002253 -0.001522 -0.001505 -0.000832 0.001306 35O 2dxz 0.000593 -0.000749 0.000442 0.002318 0.000726 -0.000092 35O 2dyz 0.001281 -0.001595 0.001445 0.002329 0.000882 -0.002556 35O 2dx2y2 -0.001911 0.002632 0.000346 0.003020 0.001415 -0.000528 35O 2dxy -0.000868 0.001404 -0.002159 -0.005029 -0.000313 0.000501 35O 1f0 0.000105 -0.000107 0.000022 -0.000272 -0.000020 -0.000071 35O 1f+1 0.000330 -0.000423 0.000065 0.000022 -0.000042 -0.000052 35O 1f-1 0.000212 -0.000279 0.000286 0.000487 0.000064 0.000232 35O 1f+2 -0.000240 0.000159 0.000269 0.000636 0.000148 -0.000824 35O 1f-2 -0.000063 0.000089 0.000234 0.000474 0.000072 0.000030 35O 1f+3 0.000189 -0.000114 -0.000492 -0.001252 -0.000380 0.000619 35O 1f-3 0.000457 -0.000520 0.000183 0.000427 0.000021 0.000364 78 79 80 81 82 83 -0.36169 -0.35449 -0.34852 -0.34436 -0.33946 -0.32813 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000012 0.000283 -0.005647 -0.007490 -0.002209 0.000044 0Cu 2s 0.000022 -0.000865 0.017531 0.023538 0.007180 -0.000132 0Cu 3s -0.000126 0.002227 -0.043961 -0.057759 -0.016511 0.000352 0Cu 4s 0.000063 0.001838 -0.041046 -0.057130 -0.018525 0.000262 0Cu 5s -0.000611 -0.005426 0.185855 0.241845 0.091263 -0.000884 0Cu 6s 0.001412 -0.000764 -0.024358 -0.025803 -0.031699 0.000155 0Cu 1pz 0.000025 -0.000020 0.001662 0.000054 0.003348 -0.005020 0Cu 1px 0.000141 -0.000058 -0.004931 -0.000365 -0.010250 -0.001451 0Cu 1py 0.000049 -0.000031 0.000369 -0.000160 -0.002693 0.000291 0Cu 2pz -0.000055 0.000048 -0.004566 -0.000100 -0.009247 0.013930 0Cu 2px -0.000388 0.000171 0.013530 0.000825 0.028336 0.004029 0Cu 2py -0.000145 0.000085 -0.001038 0.000364 0.007471 -0.000813 0Cu 3pz -0.000121 0.000055 -0.000546 -0.000461 -0.000832 0.000719 0Cu 3px -0.000039 -0.000068 0.001807 0.001790 0.002269 0.000192 0Cu 3py 0.000066 -0.000003 0.000045 0.000886 0.000164 0.000002 0Cu 1dz2 -0.146275 -0.001384 -0.036690 0.013255 0.077627 -0.053864 0Cu 1dxz -0.047742 -0.001707 -0.056082 -0.001896 0.140459 0.083828 0Cu 1dyz -0.040151 -0.000269 0.006106 0.016634 -0.011066 0.018372 0Cu 1dx2y2 -0.087566 0.003692 0.083233 0.017884 -0.225363 0.032564 0Cu 1dxy -0.047970 0.002571 -0.013055 -0.065164 0.045497 -0.000462 0Cu 2dz2 -0.084072 -0.000796 -0.021443 0.007313 0.044600 -0.030990 0Cu 2dxz -0.027172 -0.001005 -0.032516 -0.001377 0.080609 0.048215 0Cu 2dyz -0.024622 -0.000133 0.003303 0.009499 -0.006349 0.010556 0Cu 2dx2y2 -0.050154 0.002143 0.048154 0.010683 -0.129303 0.018731 0Cu 2dxy -0.028070 0.001480 -0.007031 -0.037241 0.026216 -0.000291 0Cu 3dz2 -0.059516 -0.000514 -0.011076 0.007713 0.031215 -0.019845 0Cu 3dxz -0.016787 -0.000527 -0.018535 0.002836 0.055789 0.030723 0Cu 3dyz -0.029292 -0.000081 0.003445 0.006773 -0.003514 0.006427 0Cu 3dx2y2 -0.034061 0.001270 0.028471 0.001438 -0.089239 0.011911 0Cu 3dxy -0.023243 0.000952 -0.007165 -0.026747 0.014284 -0.000193 0Cu 4pz 0.000588 -0.000588 0.009987 0.002629 0.011541 -0.024925 0Cu 4px 0.000477 0.000196 -0.031929 -0.012108 -0.034152 -0.007514 0Cu 4py -0.000568 0.000120 -0.000692 -0.008619 -0.003069 0.001138 0Cu 4dz2 -0.007896 0.001234 0.000403 0.000226 0.011345 -0.000335 0Cu 4dxz -0.003363 0.000814 0.004678 0.006008 0.008736 0.000637 0Cu 4dyz 0.003808 -0.000166 0.001764 0.000237 0.000009 0.000147 0Cu 4dx2y2 -0.003543 -0.001532 -0.010905 -0.013737 -0.007665 0.000211 0Cu 4dxy -0.001201 0.000057 -0.023106 -0.023296 0.033728 0.000215 0Cu 1f0 0.000027 -0.000003 0.000065 0.000179 -0.000184 0.000325 0Cu 1f+1 -0.000018 -0.000002 0.000057 -0.000085 0.000022 0.000363 0Cu 1f-1 -0.000001 0.000000 0.000186 0.000076 -0.000195 -0.000219 0Cu 1f+2 -0.000004 -0.000000 -0.000003 -0.000178 0.000110 0.000074 0Cu 1f-2 -0.000011 -0.000002 0.000289 0.000070 -0.000263 -0.000103 0Cu 1f+3 0.000014 0.000002 -0.000159 -0.000274 0.000290 -0.000046 0Cu 1f-3 0.000015 -0.000006 0.000351 0.000017 -0.000236 0.000058 1Cu 1s 0.000073 0.000284 -0.006270 -0.006624 -0.004278 0.000043 1Cu 2s -0.000219 -0.000865 0.019014 0.020914 0.013436 -0.000131 1Cu 3s 0.000578 0.002231 -0.049748 -0.050774 -0.032984 0.000345 1Cu 4s 0.000459 0.001761 -0.045080 -0.049116 -0.032473 0.000361 1Cu 5s -0.001581 -0.005306 0.206177 0.222400 0.134596 -0.001773 1Cu 6s -0.001628 0.000051 -0.017790 -0.052530 -0.019001 -0.000747 1Cu 1pz 0.000032 0.000045 -0.000301 -0.003348 0.000518 -0.012007 1Cu 1px 0.000073 -0.000038 0.000797 0.010088 -0.001505 -0.003892 1Cu 1py 0.000103 0.000027 -0.002252 0.002100 -0.000029 0.000442 1Cu 2pz -0.000074 -0.000121 0.000794 0.009219 -0.001485 0.033178 1Cu 2px -0.000200 0.000095 -0.002046 -0.027782 0.004336 0.010745 1Cu 2py -0.000283 -0.000076 0.006294 -0.005781 0.000122 -0.001215 1Cu 3pz -0.000095 -0.000052 0.000368 0.001085 0.000357 0.003786 1Cu 3px -0.000019 0.000096 -0.001502 -0.003206 -0.001272 0.001342 1Cu 3py -0.000024 0.000007 -0.000132 -0.000560 -0.000532 -0.000186 1Cu 1dz2 -0.035937 -0.004657 -0.069416 0.070379 0.033122 0.270991 1Cu 1dxz 0.072766 -0.004811 -0.134264 0.122666 0.016385 -0.430660 1Cu 1dyz -0.405906 0.003815 0.028464 -0.004762 0.025966 -0.107850 1Cu 1dx2y2 0.029942 0.004143 0.226607 -0.199908 -0.005715 -0.168226 1Cu 1dxy -0.128413 0.003379 -0.093453 0.015354 -0.097883 -0.010715 1Cu 2dz2 -0.018562 -0.002671 -0.039590 0.039942 0.018894 0.153226 1Cu 2dxz 0.041060 -0.002764 -0.076277 0.069668 0.009406 -0.243443 1Cu 2dyz -0.226173 0.002136 0.016058 -0.002709 0.014821 -0.061023 1Cu 2dx2y2 0.017676 0.002392 0.128658 -0.113573 -0.003320 -0.095076 1Cu 2dxy -0.071243 0.001907 -0.053026 0.008949 -0.055701 -0.006039 1Cu 3dz2 -0.007447 -0.001703 -0.021895 0.028231 0.012611 0.094332 1Cu 3dxz 0.025402 -0.001561 -0.045000 0.047586 0.007283 -0.150053 1Cu 3dyz -0.130058 0.001142 0.011099 -0.000538 0.009164 -0.037193 1Cu 3dx2y2 0.012445 0.001305 0.077261 -0.076693 -0.004694 -0.058602 1Cu 3dxy -0.040024 0.001099 -0.035119 0.002070 -0.034963 -0.003637 1Cu 4pz 0.000237 0.000642 -0.005903 -0.014669 0.000482 -0.067419 1Cu 4px 0.000337 -0.000610 0.020242 0.044679 0.000419 -0.022632 1Cu 4py -0.000005 -0.000094 -0.002490 0.005911 0.005546 0.003282 1Cu 4dz2 0.012097 0.000969 -0.005063 0.010918 0.000141 0.014303 1Cu 4dxz 0.004354 0.000750 0.003303 0.011096 0.003934 -0.022975 1Cu 4dyz 0.010040 -0.000136 0.000375 0.002020 -0.000100 -0.006815 1Cu 4dx2y2 0.006199 -0.001768 -0.011063 -0.015115 -0.007891 -0.009227 1Cu 4dxy 0.007106 -0.000374 -0.042199 0.012216 -0.013234 -0.001477 1Cu 1f0 0.000141 0.000002 -0.000214 -0.000011 -0.000174 0.000259 1Cu 1f+1 -0.000181 0.000002 -0.000027 0.000047 0.000122 0.000013 1Cu 1f-1 0.000167 0.000001 -0.000319 0.000080 0.000001 -0.000462 1Cu 1f+2 0.000094 -0.000003 0.000052 0.000065 0.000202 0.000529 1Cu 1f-2 -0.000342 0.000004 -0.000425 0.000140 0.000055 0.000025 1Cu 1f+3 0.000050 -0.000002 0.000330 -0.000001 0.000244 -0.000301 1Cu 1f-3 0.000232 -0.000001 -0.000395 0.000174 0.000147 0.000023 2C 1s 0.001880 -0.000252 -0.001614 -0.003431 -0.002866 -0.002744 2C 2s 0.004176 -0.000553 -0.003610 -0.007627 -0.006402 -0.006119 2C 3s -0.006574 0.000921 0.005611 0.013358 0.010162 0.009062 2C 4s -0.011565 0.001388 0.010718 0.014934 0.018594 0.020409 2C 5s -0.028490 0.023759 -0.029478 -0.013781 -0.039712 -0.013232 2C 1pz -0.044847 0.048554 0.046047 0.071655 0.053921 0.050026 2C 1px -0.036595 0.035741 -0.004273 0.008265 0.025690 -0.012363 2C 1py -0.024925 -0.098609 0.013459 0.032888 0.031738 0.038202 2C 2pz -0.037355 0.038370 0.036420 0.053220 0.045882 0.045246 2C 2px -0.028350 0.027976 -0.003042 0.004881 0.020899 -0.008793 2C 2py -0.021760 -0.077010 0.010890 0.024854 0.026829 0.033346 2C 3pz -0.018178 0.023292 0.011759 0.023199 0.007866 0.014577 2C 3px -0.022038 0.013713 -0.002076 0.006703 0.009932 -0.003986 2C 3py -0.007179 -0.032456 -0.002921 -0.002028 0.000733 0.008840 2C 1dz2 -0.001942 -0.003503 0.000894 0.002126 0.002013 0.002066 2C 1dxz 0.000221 -0.004274 0.000812 0.001119 0.000434 0.001931 2C 1dyz -0.003005 0.003640 0.001758 0.003049 0.002976 0.001394 2C 1dx2y2 0.000283 0.001303 -0.000901 -0.001261 -0.000618 -0.001353 2C 1dxy 0.000703 0.002854 0.001381 0.001007 -0.000235 0.001064 2C 2dz2 -0.002222 -0.005666 0.000341 0.000905 0.002425 0.002578 2C 2dxz 0.000219 -0.004487 0.001309 0.001256 0.000717 0.003154 2C 2dyz -0.002319 0.004511 0.001535 0.000291 0.003123 0.002426 2C 2dx2y2 0.001012 -0.001378 -0.001210 -0.001792 -0.001371 -0.001267 2C 2dxy 0.002097 0.001999 0.001380 -0.000206 -0.000432 0.001783 2C 1f0 -0.000567 -0.000783 -0.000162 0.000122 0.000391 0.000088 2C 1f+1 0.000039 -0.000004 0.000547 0.000510 0.000337 0.000788 2C 1f-1 -0.000330 -0.000251 0.000357 0.000379 0.000650 0.000592 2C 1f+2 0.000563 -0.000874 -0.000347 -0.000457 -0.000578 -0.000282 2C 1f-2 0.000291 -0.000282 0.000289 0.000040 -0.000135 0.000450 2C 1f+3 -0.000148 -0.000028 0.000190 0.000168 0.000129 0.000192 2C 1f-3 -0.000174 0.000627 0.000099 0.000129 0.000193 -0.000033 3C 1s -0.001806 -0.000231 -0.001064 -0.003918 -0.002180 -0.002314 3C 2s -0.004006 -0.000488 -0.002384 -0.008731 -0.004825 -0.005133 3C 3s 0.006051 0.000648 0.004275 0.013807 0.008943 0.007105 3C 4s 0.011999 0.002254 0.004098 0.025007 0.006520 0.019277 3C 5s 0.034522 0.020560 -0.020112 -0.055333 0.025314 -0.002746 3C 1pz 0.005423 -0.099287 0.000256 0.041620 0.012641 0.008197 3C 1px 0.035573 -0.021335 0.030969 0.018628 0.012324 -0.002676 3C 1py -0.049136 -0.056589 -0.020874 -0.085561 -0.040354 -0.053532 3C 2pz 0.006826 -0.077070 -0.001148 0.034828 0.008993 0.008909 3C 2px 0.029093 -0.015986 0.023715 0.015612 0.009503 -0.000503 3C 2py -0.041100 -0.044741 -0.014328 -0.069931 -0.027983 -0.048124 3C 3pz -0.002405 -0.032090 -0.004370 -0.000723 0.000637 0.002944 3C 3px 0.016521 -0.006783 0.008316 -0.002201 0.000413 0.000684 3C 3py -0.023787 -0.025765 -0.003794 -0.019357 -0.022043 -0.018042 3C 1dz2 0.000418 0.000985 0.000716 -0.000998 -0.000225 -0.000624 3C 1dxz -0.000339 -0.001733 -0.000813 0.001690 0.000516 0.001084 3C 1dyz -0.002725 -0.004753 -0.001356 -0.003325 -0.001643 -0.002485 3C 1dx2y2 -0.001970 0.005268 -0.001353 -0.002453 -0.000950 0.000195 3C 1dxy -0.000928 -0.000188 -0.000324 -0.002357 -0.001061 -0.001328 3C 2dz2 0.001933 0.003626 0.001439 -0.000041 0.001099 0.000206 3C 2dxz -0.000394 0.000119 -0.000724 0.002234 0.000533 0.002237 3C 2dyz -0.002698 -0.005229 -0.000427 -0.003253 0.000770 -0.003568 3C 2dx2y2 -0.003413 0.005396 -0.001632 -0.003506 -0.000960 -0.000443 3C 2dxy -0.000121 0.000119 0.000848 -0.002511 0.000046 -0.002599 3C 1f0 -0.000287 0.000303 -0.000163 -0.000353 -0.000026 -0.000167 3C 1f+1 0.000159 0.000641 0.000118 -0.000031 0.000033 0.000138 3C 1f-1 -0.000240 -0.000934 -0.000136 -0.000219 -0.000089 -0.000274 3C 1f+2 -0.000371 0.000259 -0.000328 -0.000362 0.000051 -0.000100 3C 1f-2 -0.000305 -0.000577 -0.000002 -0.000823 -0.000223 -0.000782 3C 1f+3 -0.000224 -0.000195 -0.000183 0.000699 0.000118 0.000545 3C 1f-3 -0.000734 0.000061 -0.000528 -0.000688 -0.000197 -0.000171 4C 1s 0.008160 0.000277 -0.002403 -0.009492 -0.003640 0.000080 4C 2s 0.018043 0.000618 -0.005299 -0.020928 -0.008111 0.000077 4C 3s -0.031695 -0.001435 0.008164 0.035799 0.014225 -0.000693 4C 4s -0.043256 0.001639 0.014855 0.049784 0.015896 -0.001733 4C 5s -0.008640 -0.020504 0.028915 0.041193 0.030895 0.007613 4C 1pz 0.015285 -0.038763 -0.038957 -0.039083 -0.043409 -0.038845 4C 1px 0.053422 -0.026797 0.007754 -0.013072 -0.016855 -0.001099 4C 1py 0.028500 0.072343 -0.015122 -0.029773 -0.031755 -0.048284 4C 2pz 0.011707 -0.031938 -0.022760 -0.028530 -0.026081 -0.018720 4C 2px 0.029597 -0.021791 0.004559 -0.008077 -0.009758 -0.000657 4C 2py 0.017805 0.058913 -0.009202 -0.022912 -0.018664 -0.031323 4C 3pz -0.017417 -0.001070 -0.018569 -0.006968 -0.037454 -0.023172 4C 3px 0.000383 -0.006452 -0.004175 0.000048 -0.010756 -0.001370 4C 3py -0.013552 0.028475 -0.006326 0.003507 -0.023051 -0.016278 4C 1dz2 -0.006353 -0.005341 0.002232 0.005943 0.003845 0.005448 4C 1dxz 0.001899 -0.002798 0.002404 0.003454 0.003881 0.001978 4C 1dyz -0.002698 0.002842 0.002418 0.004911 0.004072 0.003237 4C 1dx2y2 0.006078 -0.003123 -0.003459 -0.006783 -0.005053 -0.003589 4C 1dxy 0.001321 -0.000101 -0.000405 -0.002128 -0.001083 -0.002778 4C 2dz2 -0.007685 -0.009845 0.003917 0.011115 0.004971 0.005518 4C 2dxz 0.000574 -0.005522 0.004094 0.007555 0.006009 0.001913 4C 2dyz -0.003027 0.005198 0.004082 0.009633 0.003549 0.003363 4C 2dx2y2 0.009875 -0.004747 -0.006720 -0.013581 -0.007845 -0.005627 4C 2dxy -0.000728 0.000580 -0.000777 -0.004413 -0.001662 -0.005379 4C 1f0 -0.000749 0.000939 0.000946 0.000669 -0.000139 0.001044 4C 1f+1 0.000402 0.001653 0.000289 0.000105 0.001264 -0.000421 4C 1f-1 0.000368 -0.000316 0.000002 -0.000307 -0.000310 0.000623 4C 1f+2 0.000086 -0.000205 -0.000962 -0.000442 -0.000060 -0.001255 4C 1f-2 0.000039 -0.001750 -0.000585 -0.000822 0.000495 -0.001162 4C 1f+3 -0.000815 0.001975 -0.000564 -0.000533 0.000370 -0.001708 4C 1f-3 -0.000636 -0.002143 0.000240 0.000548 0.000696 0.000967 5C 1s -0.007987 0.000335 -0.003585 -0.006895 -0.007084 -0.000116 5C 2s -0.017657 0.000754 -0.007867 -0.015283 -0.015602 -0.000331 5C 3s 0.032037 -0.002164 0.013405 0.026444 0.026723 0.000896 5C 4s 0.036900 0.003109 0.017141 0.032586 0.038336 -0.004962 5C 5s 0.003904 -0.017866 0.006093 0.046437 0.020853 -0.007254 5C 1pz 0.000364 0.072193 -0.001945 -0.037020 -0.008978 -0.002395 5C 1px -0.057020 0.015410 -0.019631 -0.031734 -0.003374 -0.010476 5C 1py 0.020230 0.044479 0.011381 0.060714 0.019138 0.051142 5C 2pz -0.001261 0.059552 -0.001955 -0.022389 -0.008882 0.003177 5C 2px -0.033474 0.011891 -0.010123 -0.023167 -0.002103 -0.005815 5C 2py 0.014376 0.035539 0.009708 0.035047 0.016957 0.031329 5C 3pz 0.014836 0.028303 -0.007977 -0.022149 0.016930 -0.006002 5C 3px 0.007939 0.008485 -0.004660 -0.018178 0.015954 -0.002344 5C 3py -0.018044 0.002537 0.013938 0.046059 -0.019195 0.017442 5C 1dz2 0.001418 0.004930 0.000688 0.002690 0.001175 0.002146 5C 1dxz 0.003910 0.001808 0.002198 0.004831 0.003409 0.003172 5C 1dyz -0.004101 -0.002876 -0.000972 -0.004004 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2px -0.001746 -0.000163 0.108097 -0.058591 0.050827 -0.006069 32O 2py -0.001753 0.000001 0.232922 -0.102459 0.062703 0.002138 32O 3pz -0.000490 -0.000265 -0.031531 0.016870 -0.014351 -0.008315 32O 3px -0.000709 0.000170 0.090540 -0.049155 0.040049 -0.003387 32O 3py -0.001457 -0.000038 0.165941 -0.076940 0.044773 0.001281 32O 1dz2 0.000027 -0.000002 -0.000537 0.000293 -0.000109 -0.000497 32O 1dxz 0.000023 -0.000004 0.000571 -0.000189 0.000285 0.000672 32O 1dyz -0.000048 -0.000001 0.000314 -0.000065 -0.000004 -0.000347 32O 1dx2y2 0.000042 0.000008 -0.002487 0.001058 -0.000915 0.000268 32O 1dxy -0.000035 -0.000001 -0.000672 0.000099 0.000069 -0.000180 32O 2dz2 0.000452 0.000010 -0.006040 0.002271 -0.001739 -0.001991 32O 2dxz -0.000171 -0.000014 0.000561 -0.000940 0.000252 0.002564 32O 2dyz 0.000421 0.000021 0.000017 0.000019 -0.000500 -0.001682 32O 2dx2y2 0.000198 -0.000027 -0.010754 0.005844 -0.003063 0.000990 32O 2dxy 0.000157 -0.000001 0.000752 -0.000563 0.001490 -0.000843 32O 1f0 -0.000013 0.000002 -0.000877 0.000498 -0.000376 -0.000138 32O 1f+1 0.000024 -0.000001 0.000904 -0.000478 0.000342 -0.000272 32O 1f-1 0.000036 0.000000 0.001456 -0.000647 0.000370 -0.000174 32O 1f+2 -0.000006 -0.000002 -0.000043 -0.000063 0.000056 0.000102 32O 1f-2 -0.000069 -0.000005 0.001217 -0.000579 0.000391 0.000297 32O 1f+3 -0.000008 0.000001 -0.001726 0.000714 -0.000482 -0.000099 32O 1f-3 0.000003 -0.000000 0.000124 -0.000165 0.000188 -0.000149 33O 1s -0.000757 -0.000161 0.002750 0.005150 0.005906 0.000044 33O 2s -0.002006 -0.000385 0.006739 0.012619 0.014341 0.000005 33O 3s 0.005558 0.000624 -0.012451 -0.023068 -0.024096 0.001415 33O 4s -0.003974 0.000634 -0.006921 -0.015775 -0.024748 -0.003110 33O 5s 0.011903 -0.001194 -0.030312 -0.034080 -0.049528 -0.013406 33O 1pz 0.038501 0.054237 -0.041695 -0.058483 -0.040514 0.043455 33O 1px -0.046536 0.032595 -0.018695 0.005026 -0.036076 -0.027260 33O 1py 0.062476 -0.080294 -0.023532 -0.039430 -0.033385 -0.021356 33O 2pz 0.029839 0.045415 -0.035222 -0.047757 -0.033538 0.034610 33O 2px -0.036866 0.027741 -0.016203 0.002033 -0.029340 -0.019808 33O 2py 0.052348 -0.068358 -0.019791 -0.033415 -0.027468 -0.017705 33O 3pz 0.012267 0.028832 -0.013561 -0.019375 -0.010100 0.020288 33O 3px -0.023918 0.018246 -0.009172 -0.002738 -0.026940 -0.006320 33O 3py 0.027881 -0.039902 -0.008338 -0.016464 -0.010107 -0.013117 33O 1dz2 0.000069 0.001158 -0.000315 0.000072 -0.000058 0.000113 33O 1dxz -0.001113 -0.000475 0.000642 0.001105 0.000086 -0.001063 33O 1dyz -0.000010 -0.001073 0.000096 0.000398 0.000328 -0.000508 33O 1dx2y2 0.000959 -0.000500 0.000050 -0.000593 0.000076 0.000713 33O 1dxy -0.000752 0.001515 0.000348 0.000448 0.000268 0.000332 33O 2dz2 0.000154 0.002463 -0.000362 0.000749 -0.000294 0.000049 33O 2dxz -0.001529 -0.001823 0.001401 0.001871 0.000332 -0.002210 33O 2dyz -0.000950 -0.002697 0.000974 0.001518 0.000576 -0.002482 33O 2dx2y2 0.001949 -0.001971 -0.000264 -0.001156 0.000317 0.000725 33O 2dxy -0.001639 0.004485 0.000673 0.000731 0.000622 0.000357 33O 1f0 -0.000292 0.000478 -0.000026 0.000060 -0.000315 -0.000070 33O 1f+1 -0.000353 -0.000866 0.000193 0.000203 0.000166 -0.000409 33O 1f-1 0.000355 -0.000151 -0.000043 -0.000192 -0.000384 -0.000063 33O 1f+2 0.000072 0.000110 -0.000111 -0.000157 0.000347 0.000293 33O 1f-2 -0.000422 0.000981 -0.000009 0.000095 0.000074 0.000439 33O 1f+3 -0.000025 -0.000136 -0.000046 -0.000073 0.000115 0.000232 33O 1f-3 -0.000387 0.000858 0.000042 0.000156 -0.000098 0.000047 34O 1s 0.011265 -0.000242 0.000542 0.009196 0.003605 -0.000532 34O 2s 0.027161 -0.000592 0.001449 0.022322 0.008809 -0.001321 34O 3s -0.042766 0.001101 -0.004741 -0.037609 -0.015756 0.002803 34O 4s -0.059774 0.000553 0.007096 -0.037889 -0.012070 0.000481 34O 5s -0.064764 -0.001488 -0.010918 -0.073352 -0.021475 0.002041 34O 1pz -0.013570 -0.084348 -0.020279 -0.064634 -0.016386 0.045543 34O 1px 0.071883 -0.014104 -0.031969 0.012014 -0.018052 0.013631 34O 1py 0.071586 -0.064342 0.046468 0.080413 0.035325 -0.050511 34O 2pz -0.010432 -0.071663 -0.018025 -0.054176 -0.013981 0.038796 34O 2px 0.058383 -0.012634 -0.024768 0.009281 -0.013351 0.010271 34O 2py 0.059547 -0.053998 0.039034 0.067024 0.029704 -0.042355 34O 3pz -0.003824 -0.041640 -0.005402 -0.027116 -0.005715 0.025654 34O 3px 0.038818 -0.007764 -0.006003 0.018616 -0.000066 0.003127 34O 3py 0.033432 -0.035177 0.021439 0.029954 0.014956 -0.022929 34O 1dz2 -0.001148 0.000347 0.000671 -0.000042 0.000240 -0.000265 34O 1dxz 0.000079 -0.001820 -0.000086 -0.000270 0.000180 0.000549 34O 1dyz -0.000485 0.000307 -0.000429 -0.000636 -0.000432 0.000338 34O 1dx2y2 0.000970 -0.000469 -0.001005 -0.000116 -0.000729 0.001125 34O 1dxy -0.000287 -0.001298 0.000710 0.000235 0.000015 -0.000570 34O 2dz2 -0.002646 0.001873 0.000753 -0.000148 0.000248 -0.000979 34O 2dxz 0.000006 -0.005136 0.000222 -0.000738 0.000612 0.001067 34O 2dyz -0.002394 0.000692 -0.001652 -0.001597 -0.001211 0.002362 34O 2dx2y2 0.000538 -0.000851 -0.002608 -0.000728 -0.001403 0.003658 34O 2dxy -0.000534 -0.003484 0.000819 0.000567 -0.000236 -0.000714 34O 1f0 0.000504 0.000772 -0.000054 0.000429 0.000056 -0.000423 34O 1f+1 -0.000275 0.000187 0.000230 -0.000108 0.000082 -0.000105 34O 1f-1 -0.000022 0.000359 -0.000000 -0.000024 0.000031 -0.000067 34O 1f+2 0.000684 -0.001018 0.000171 0.000026 0.000197 -0.000156 34O 1f-2 0.000497 0.000479 -0.000157 0.000475 0.000062 -0.000195 34O 1f+3 -0.001121 0.000523 0.000300 -0.000425 -0.000008 -0.000284 34O 1f-3 0.000390 0.000712 -0.000226 -0.000114 -0.000052 -0.000324 35O 1s -0.011167 -0.000058 0.004501 0.006884 0.005107 -0.000969 35O 2s -0.026953 -0.000155 0.010942 0.016747 0.012444 -0.002413 35O 3s 0.042815 0.000441 -0.018912 -0.028783 -0.021659 0.005115 35O 4s 0.057907 -0.000734 -0.016085 -0.027159 -0.017864 0.000734 35O 5s 0.060943 -0.000732 -0.042370 -0.048764 -0.045408 0.002598 35O 1pz 0.078319 0.056464 -0.001018 -0.088244 -0.043942 0.080945 35O 1px -0.058427 0.036793 0.003238 0.009902 0.004886 0.004222 35O 1py -0.025010 -0.084583 -0.001234 -0.050827 -0.022838 0.037550 35O 2pz 0.064717 0.047249 -0.002211 -0.073126 -0.036996 0.068122 35O 2px -0.047844 0.030629 0.001959 0.009249 0.004125 0.001648 35O 2py -0.021315 -0.071985 -0.001138 -0.042653 -0.019076 0.030954 35O 3pz 0.037075 0.031282 0.011039 -0.041383 -0.014235 0.042431 35O 3px -0.032652 0.018195 0.005405 0.015629 0.005653 -0.003699 35O 3py -0.017141 -0.042393 0.003558 -0.014917 -0.006625 0.012974 35O 1dz2 0.000155 -0.000076 -0.000141 0.000793 0.000155 -0.000746 35O 1dxz 0.000025 0.001098 0.000198 -0.000468 -0.000273 0.001087 35O 1dyz -0.000378 0.000380 0.000261 0.000450 0.000168 -0.000220 35O 1dx2y2 -0.000725 0.001476 0.000121 -0.000283 0.000069 0.000702 35O 1dxy -0.001252 -0.001494 0.000263 -0.000516 -0.000035 0.000911 35O 2dz2 -0.000817 -0.000588 -0.001365 0.002676 -0.000188 -0.003358 35O 2dxz 0.000481 0.002674 -0.000334 -0.001029 -0.000241 0.002325 35O 2dyz -0.001986 0.001580 -0.000761 0.002088 0.000290 -0.002411 35O 2dx2y2 -0.001602 0.003624 0.001174 -0.001270 0.000089 0.002245 35O 2dxy -0.002775 -0.004373 0.000416 -0.001179 0.000084 0.001729 35O 1f0 0.000215 -0.000323 0.000109 -0.000008 0.000206 -0.000027 35O 1f+1 0.000771 0.000051 0.000140 -0.000124 -0.000191 -0.000177 35O 1f-1 0.001222 0.000483 0.000248 -0.000435 -0.000104 0.000538 35O 1f+2 -0.000299 0.000605 -0.000230 0.000186 -0.000041 -0.000100 35O 1f-2 0.000336 0.000419 0.000111 -0.000288 -0.000290 0.000006 35O 1f+3 0.000059 -0.001254 0.000055 -0.000120 -0.000135 -0.000395 35O 1f-3 0.000527 0.000405 0.000048 0.000092 0.000010 -0.000108 84 85 86 87 88 89 -0.32538 -0.31560 -0.31227 -0.31073 -0.30275 -0.30023 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.001661 0.000019 0.000071 -0.001175 -0.006419 -0.000349 0Cu 2s -0.005208 -0.000076 -0.000220 0.003600 0.020377 0.001113 0Cu 3s 0.012825 0.000119 0.000559 -0.009278 -0.049164 -0.002664 0Cu 4s 0.012601 0.000303 0.000535 -0.008510 -0.051852 -0.002892 0Cu 5s -0.065103 -0.002337 -0.002135 0.041916 0.229605 0.013506 0Cu 6s 0.015889 0.001021 -0.000622 -0.003376 -0.110767 -0.008049 0Cu 1pz -0.002225 0.000100 0.014579 -0.000577 0.001597 0.000345 0Cu 1px 0.006211 0.000066 0.004803 0.001010 -0.005669 -0.000264 0Cu 1py -0.004987 -0.000124 -0.000189 -0.015789 -0.004088 -0.000328 0Cu 2pz 0.006148 -0.000270 -0.040145 0.001583 -0.004260 -0.000943 0Cu 2px -0.017156 -0.000180 -0.013217 -0.002799 0.015196 0.000705 0Cu 2py 0.013849 0.000343 0.000506 0.043485 0.011251 0.000894 0Cu 3pz 0.000545 -0.000072 -0.005588 0.000294 -0.001765 -0.000198 0Cu 3px -0.001577 -0.000030 -0.001937 -0.000255 0.005683 0.000304 0Cu 3py 0.000750 0.000035 0.000205 0.006127 0.001683 0.000204 0Cu 1dz2 -0.005301 -0.302802 0.251229 -0.058248 0.040515 -0.089896 0Cu 1dxz 0.009309 -0.142282 -0.387947 0.006519 0.049215 0.009450 0Cu 1dyz -0.027668 0.144575 -0.087528 -0.138725 0.020620 -0.260046 0Cu 1dx2y2 -0.024483 -0.220189 -0.149048 -0.074933 -0.073715 -0.037314 0Cu 1dxy 0.084987 -0.023626 -0.013472 0.439988 -0.016131 -0.102034 0Cu 2dz2 -0.003081 -0.171547 0.142849 -0.033274 0.023553 -0.052797 0Cu 2dxz 0.005281 -0.080554 -0.220479 0.003465 0.028528 0.005664 0Cu 2dyz -0.015855 0.081930 -0.049740 -0.078752 0.012110 -0.152394 0Cu 2dx2y2 -0.013980 -0.124749 -0.084692 -0.042237 -0.042724 -0.021784 0Cu 2dxy 0.048821 -0.013342 -0.007625 0.249986 -0.009411 -0.059856 0Cu 3dz2 -0.002537 -0.098710 0.092346 -0.020576 0.015398 -0.040982 0Cu 3dxz 0.002798 -0.046587 -0.142860 0.003165 0.018200 0.004671 0Cu 3dyz -0.010477 0.047164 -0.031541 -0.050943 0.008390 -0.115176 0Cu 3dx2y2 -0.008159 -0.072067 -0.054933 -0.028414 -0.027131 -0.016478 0Cu 3dxy 0.031831 -0.007588 -0.004739 0.161604 -0.005766 -0.045177 0Cu 4pz -0.010883 0.000470 0.083122 -0.003746 0.016276 0.002604 0Cu 4px 0.030392 0.000549 0.028103 0.002776 -0.054896 -0.003020 0Cu 4py -0.027020 -0.000945 -0.002817 -0.092606 -0.026618 -0.002322 0Cu 4dz2 -0.001956 -0.011956 0.018102 -0.000427 0.005951 0.005175 0Cu 4dxz -0.002761 -0.005400 -0.027395 0.008419 0.012304 0.002164 0Cu 4dyz -0.000660 0.001998 -0.005264 -0.007827 -0.000092 0.011327 0Cu 4dx2y2 0.002294 -0.007276 -0.010678 -0.018956 -0.020937 0.000653 0Cu 4dxy -0.004530 -0.001625 -0.000710 0.018877 -0.007670 0.005211 0Cu 1f0 -0.000181 0.000075 -0.000098 -0.000371 0.000261 -0.000235 0Cu 1f+1 -0.000053 -0.000074 0.000235 0.000011 -0.000306 0.000343 0Cu 1f-1 -0.000282 -0.000074 0.000459 -0.000448 -0.000182 -0.000415 0Cu 1f+2 -0.000294 -0.000058 -0.000628 0.000049 -0.000519 -0.000280 0Cu 1f-2 -0.000103 0.000024 -0.000128 -0.000402 -0.000303 0.000769 0Cu 1f+3 -0.000209 0.000115 0.000349 0.000392 -0.000523 -0.000086 0Cu 1f-3 0.000331 0.000036 0.000017 -0.000110 -0.000223 -0.000491 1Cu 1s 0.001407 -0.000018 0.000067 -0.001470 0.003785 0.000172 1Cu 2s -0.004135 0.000046 -0.000193 0.004454 -0.012099 -0.000562 1Cu 3s 0.011464 -0.000151 0.000547 -0.011697 0.028759 0.001282 1Cu 4s 0.010367 0.000004 0.000421 -0.011099 0.029547 0.001431 1Cu 5s -0.050676 -0.001068 -0.001674 0.060766 -0.122293 -0.005735 1Cu 6s 0.002662 0.000518 -0.000538 -0.011955 0.089973 0.006100 1Cu 1pz -0.001206 -0.000022 -0.000530 -0.001618 -0.001397 -0.000168 1Cu 1px 0.002158 0.000008 -0.000475 0.004296 0.003103 0.000181 1Cu 1py -0.012964 -0.000084 -0.000073 0.000890 -0.004084 -0.000238 1Cu 2pz 0.003347 0.000055 0.001319 0.004490 0.004024 0.000460 1Cu 2px -0.006034 -0.000024 0.001262 -0.011896 -0.009076 -0.000535 1Cu 2py 0.035823 0.000231 0.000220 -0.002288 0.011278 0.000659 1Cu 3pz 0.000242 0.000062 0.001595 0.000306 -0.000915 0.000092 1Cu 3px -0.000003 -0.000005 0.000631 -0.001023 0.003242 0.000236 1Cu 3py 0.004324 0.000024 -0.000145 -0.001904 0.001682 0.000071 1Cu 1dz2 0.079125 -0.310594 0.056487 -0.029648 -0.067049 0.029193 1Cu 1dxz -0.000028 -0.145839 -0.083693 -0.022633 -0.092957 -0.007747 1Cu 1dyz 0.148196 0.155760 -0.023982 -0.038806 -0.015316 0.092926 1Cu 1dx2y2 0.061464 -0.224731 -0.035098 0.021353 0.136572 0.020847 1Cu 1dxy -0.476292 -0.031086 -0.004676 0.117588 0.035088 0.038323 1Cu 2dz2 0.044808 -0.175241 0.031548 -0.016609 -0.038073 0.016064 1Cu 2dxz 0.000083 -0.082231 -0.046683 -0.012662 -0.052727 -0.004354 1Cu 2dyz 0.083642 0.087866 -0.013385 -0.021675 -0.008761 0.051322 1Cu 2dx2y2 0.034644 -0.126778 -0.019564 0.012011 0.077490 0.011651 1Cu 2dxy -0.269028 -0.017506 -0.002614 0.065642 0.020252 0.021203 1Cu 3dz2 0.026231 -0.098273 0.019830 -0.009612 -0.021833 0.006250 1Cu 3dxz -0.001257 -0.046276 -0.029563 -0.007180 -0.030725 -0.002039 1Cu 3dyz 0.051462 0.049495 -0.008170 -0.013265 -0.004195 0.022121 1Cu 3dx2y2 0.022792 -0.071239 -0.012389 0.006208 0.045143 0.005636 1Cu 3dxy -0.165028 -0.009950 -0.001477 0.040536 0.010538 0.009301 1Cu 4pz -0.005595 -0.000137 -0.007306 -0.007672 0.002356 -0.000429 1Cu 4px 0.005666 -0.000006 -0.003913 0.022760 -0.014725 -0.000985 1Cu 4py -0.077472 -0.000312 0.001123 0.009597 -0.029001 -0.001458 1Cu 4dz2 0.001693 -0.008862 0.006558 0.000173 -0.001499 -0.001296 1Cu 4dxz -0.007795 -0.004095 -0.009326 0.004484 -0.007683 -0.000188 1Cu 4dyz 0.007535 0.001941 -0.001708 -0.002505 -0.000745 -0.003036 1Cu 4dx2y2 0.018355 -0.005478 -0.004181 -0.007651 0.012744 0.000749 1Cu 4dxy -0.008558 -0.001275 0.000033 0.010790 0.015658 -0.000736 1Cu 1f0 -0.000393 -0.000101 -0.000331 -0.000108 0.000472 -0.000097 1Cu 1f+1 -0.000016 0.000087 -0.000485 -0.000074 -0.000409 0.000086 1Cu 1f-1 -0.000465 0.000072 0.000120 -0.000182 -0.000132 -0.000150 1Cu 1f+2 -0.000096 0.000059 0.000122 -0.000351 -0.000717 -0.000144 1Cu 1f-2 -0.000294 -0.000032 0.000154 -0.000001 -0.000288 0.000275 1Cu 1f+3 0.000177 -0.000123 -0.000052 -0.000348 -0.000782 -0.000062 1Cu 1f-3 0.000176 -0.000034 -0.000077 0.000400 -0.000380 -0.000200 2C 1s -0.001868 -0.000087 0.002351 -0.002218 -0.001839 0.003361 2C 2s -0.004135 -0.000196 0.005226 -0.004928 -0.004085 0.007443 2C 3s 0.006212 0.000146 -0.007832 0.007411 0.006511 -0.012676 2C 4s 0.012657 0.001190 -0.017143 0.015852 0.011612 -0.015641 2C 5s 0.008802 0.020821 0.008854 -0.007309 -0.002665 -0.035180 2C 1pz 0.044658 0.017563 -0.023482 0.032215 0.017081 -0.034818 2C 1px -0.003857 0.011899 -0.032350 0.023964 0.032409 -0.029759 2C 1py -0.000965 -0.032350 -0.031302 0.013647 0.015742 -0.026360 2C 2pz 0.038914 0.014538 -0.022672 0.028626 0.014037 -0.027843 2C 2px -0.002847 0.009587 -0.026681 0.020576 0.028442 -0.024647 2C 2py -0.000107 -0.025085 -0.027459 0.012213 0.013790 -0.022313 2C 3pz 0.015312 0.012157 -0.005436 0.013494 0.005271 -0.017813 2C 3px 0.001941 0.004167 -0.012938 -0.000989 0.011259 -0.014590 2C 3py 0.002440 -0.009373 -0.007349 0.001373 0.002989 -0.006930 2C 1dz2 0.000143 -0.001734 -0.001786 0.000766 0.000774 -0.001432 2C 1dxz 0.000001 -0.001824 -0.000115 -0.000298 -0.000287 -0.000244 2C 1dyz 0.001857 0.001752 -0.001761 0.002232 0.001676 -0.002125 2C 1dx2y2 -0.000784 0.000160 0.000018 0.000006 0.000235 0.000194 2C 1dxy 0.001753 0.001058 0.001469 -0.000582 -0.001092 0.000804 2C 2dz2 -0.000653 -0.002810 -0.003488 0.001306 0.000868 -0.001009 2C 2dxz 0.000685 -0.001845 0.001217 -0.001307 -0.000717 -0.000192 2C 2dyz 0.002439 0.002324 -0.002174 0.002737 0.001360 -0.000318 2C 2dx2y2 -0.001468 -0.001457 0.000623 -0.001060 -0.000556 0.001282 2C 2dxy 0.001637 0.000464 0.002109 -0.001128 -0.001317 0.000920 2C 1f0 -0.000260 -0.000525 -0.000758 0.000235 0.000290 -0.000247 2C 1f+1 0.000420 -0.000114 0.000153 0.000091 -0.000035 -0.000166 2C 1f-1 0.000196 -0.000045 -0.000580 0.000534 0.000319 -0.000316 2C 1f+2 -0.000453 -0.000524 0.000443 -0.000529 -0.000295 0.000243 2C 1f-2 0.000218 -0.000122 0.000385 -0.000314 -0.000203 0.000166 2C 1f+3 0.000139 -0.000006 -0.000061 -0.000051 0.000111 -0.000090 2C 1f-3 0.000141 0.000321 -0.000273 0.000312 0.000323 -0.000267 3C 1s 0.003382 0.000092 0.001895 0.002207 0.000504 -0.003351 3C 2s 0.007527 0.000200 0.004197 0.004887 0.001111 -0.007411 3C 3s -0.011267 -0.000038 -0.006254 -0.007695 -0.002156 0.012899 3C 4s -0.024184 -0.001884 -0.013722 -0.013779 -0.000191 0.014422 3C 5s 0.009046 -0.018987 0.011054 -0.004383 -0.019623 0.026232 3C 1pz -0.045595 0.032149 -0.001254 -0.012577 -0.012759 0.012478 3C 1px -0.012367 0.006135 -0.027620 -0.040061 0.023603 0.035742 3C 1py 0.053277 0.020101 0.028815 0.023107 0.008931 -0.037772 3C 2pz -0.038967 0.024857 -0.001512 -0.011789 -0.010712 0.010151 3C 2px -0.011778 0.004078 -0.023771 -0.033005 0.021124 0.030271 3C 2py 0.047368 0.016537 0.026089 0.020999 0.006599 -0.029714 3C 3pz -0.012215 0.008070 -0.003758 0.000230 -0.004279 0.001126 3C 3px -0.001491 0.002587 -0.000174 -0.012155 0.007041 0.010826 3C 3py 0.018241 0.012680 0.008216 0.010332 0.005689 -0.019131 3C 1dz2 0.001175 -0.000857 -0.000878 -0.000672 0.001014 0.000530 3C 1dxz -0.001622 0.000484 0.000800 0.000630 -0.001180 -0.000292 3C 1dyz 0.001406 0.002160 0.001790 0.001067 -0.000139 -0.001632 3C 1dx2y2 0.002339 -0.002224 0.001107 0.002348 -0.000369 -0.001896 3C 1dxy 0.001749 0.000100 0.000577 0.000456 0.000236 -0.000932 3C 2dz2 0.001365 -0.002451 -0.001555 -0.000937 0.000721 0.001061 3C 2dxz -0.002312 -0.000700 0.000425 0.000863 -0.000830 0.000597 3C 2dyz 0.001847 0.002460 0.003002 0.002073 -0.001153 -0.000474 3C 2dx2y2 0.003213 -0.002188 0.002018 0.003777 -0.000660 -0.001851 3C 2dxy 0.003071 0.000026 -0.000370 -0.001383 0.000638 0.000077 3C 1f0 0.000323 -0.000112 0.000147 0.000319 -0.000153 -0.000136 3C 1f+1 0.000114 -0.000344 -0.000182 -0.000183 0.000189 0.000157 3C 1f-1 -0.000120 0.000619 0.000401 0.000156 -0.000134 -0.000174 3C 1f+2 0.000280 -0.000030 0.000448 0.000471 -0.000112 -0.000103 3C 1f-2 0.000667 0.000315 0.000089 -0.000065 0.000162 -0.000103 3C 1f+3 -0.000821 0.000095 -0.000009 0.000212 -0.000130 0.000169 3C 1f-3 0.000408 -0.000145 0.000594 0.000792 -0.000202 -0.000471 4C 1s -0.000597 0.000040 0.000232 -0.000076 -0.001248 0.003718 4C 2s -0.001385 0.000086 0.000583 -0.000179 -0.002774 0.008248 4C 3s 0.002839 -0.000130 -0.001339 -0.000346 0.004924 -0.015421 4C 4s -0.001968 0.000028 0.003899 -0.000304 0.004508 -0.014183 4C 5s -0.012870 -0.008056 -0.005872 0.003319 0.008700 0.004126 4C 1pz -0.036870 -0.028560 0.025609 -0.035868 -0.032528 0.035628 4C 1px -0.020019 -0.019594 0.000816 -0.008149 0.035028 -0.031695 4C 1py 0.000765 0.048731 0.029640 -0.006724 0.001491 0.009406 4C 2pz -0.025591 -0.023736 0.013591 -0.021673 -0.021456 0.023751 4C 2px -0.013880 -0.016012 -0.001876 -0.003789 0.024070 -0.007645 4C 2py 0.002927 0.040933 0.018553 -0.001200 0.002166 0.011876 4C 3pz -0.007845 0.000629 0.015129 -0.014363 -0.002381 -0.014635 4C 3px 0.000808 -0.004770 0.008163 -0.001042 -0.016358 0.020029 4C 3py -0.000361 0.029097 0.012216 -0.005895 -0.005859 -0.003116 4C 1dz2 0.002935 -0.002219 -0.001986 -0.000366 -0.001697 -0.000769 4C 1dxz -0.001417 -0.000861 -0.005191 0.005831 0.008110 -0.008897 4C 1dyz 0.002570 0.001442 -0.001451 0.004175 0.001737 -0.003504 4C 1dx2y2 -0.004163 -0.001145 0.004259 -0.001612 -0.002939 0.004765 4C 1dxy -0.001630 -0.000544 -0.003972 -0.001858 0.005127 -0.003501 4C 2dz2 0.005940 -0.003228 -0.001470 -0.000343 -0.002617 -0.003709 4C 2dxz -0.001210 -0.001411 -0.006843 0.010159 0.013047 -0.010803 4C 2dyz 0.001696 0.001718 -0.000615 0.005344 0.001874 -0.005684 4C 2dx2y2 -0.005767 -0.000467 0.007965 -0.000973 -0.004605 0.008502 4C 2dxy -0.002475 -0.000558 -0.006014 -0.004493 0.007672 -0.001946 4C 1f0 0.001838 0.000431 0.001289 -0.001274 -0.001891 0.001639 4C 1f+1 -0.000357 0.000831 -0.001923 0.002687 0.002747 -0.002306 4C 1f-1 0.000283 -0.000001 0.000827 0.000174 -0.001110 0.000786 4C 1f+2 -0.000983 0.000010 -0.000282 0.000484 0.000571 -0.000678 4C 1f-2 -0.001709 -0.000810 -0.002916 0.000812 0.003230 -0.002479 4C 1f+3 -0.000368 0.000720 -0.002080 0.000442 0.002060 -0.001696 4C 1f-3 -0.000136 -0.000992 -0.001236 0.000105 0.000113 -0.000499 5C 1s 0.001030 -0.000055 0.000177 0.001260 0.001402 -0.003810 5C 2s 0.002350 -0.000116 0.000434 0.002844 0.003117 -0.008435 5C 3s -0.003582 0.000444 -0.000393 -0.005772 -0.006481 0.014436 5C 4s -0.002072 -0.001379 0.000061 0.000094 -0.002834 0.021603 5C 5s -0.007211 0.006531 -0.000987 -0.000421 0.012622 0.002981 5C 1pz 0.049755 -0.048831 0.003778 0.027201 -0.009050 -0.027188 5C 1px 0.019249 -0.008910 0.004898 0.004829 0.043406 0.030597 5C 1py -0.040721 -0.032823 -0.032427 -0.018866 0.010550 0.031899 5C 2pz 0.031701 -0.041433 0.000002 0.019578 -0.003795 -0.016202 5C 2px 0.012141 -0.007635 0.000895 0.002780 0.030335 0.007451 5C 2py -0.020198 -0.026528 -0.019625 -0.011014 0.004125 0.021350 5C 3pz 0.014573 -0.027877 0.008632 0.002719 0.001951 0.011744 5C 3px 0.003939 -0.009608 0.006758 0.005284 -0.018758 -0.018194 5C 3py -0.019667 -0.000532 -0.016736 -0.007465 0.002853 -0.008534 5C 1dz2 -0.001208 -0.002449 -0.001847 0.002307 -0.002743 -0.000978 5C 1dxz -0.002812 -0.000171 -0.001071 -0.006644 0.003571 0.007127 5C 1dyz 0.002434 0.001186 0.000245 -0.000556 0.003434 0.000551 5C 1dx2y2 0.007660 -0.001560 0.001117 0.001610 0.005247 -0.001851 5C 1dxy 0.003445 0.000530 0.006960 0.004778 -0.005663 -0.009212 5C 2dz2 -0.004579 -0.002874 -0.002859 0.001796 -0.005389 0.000071 5C 2dxz -0.004454 0.001080 0.000417 -0.011369 0.004858 0.009517 5C 2dyz 0.002505 0.001649 -0.001548 -0.001318 0.005684 -0.001201 5C 2dx2y2 0.010378 -0.002833 0.002212 0.002138 0.009292 -0.005742 5C 2dxy 0.004591 0.000696 0.011205 0.005914 -0.008046 -0.011486 5C 1f0 -0.001034 0.000343 -0.000094 0.000890 -0.000708 -0.000508 5C 1f+1 -0.000957 0.001187 0.000418 -0.001334 0.000001 0.000427 5C 1f-1 0.000415 0.000154 -0.000503 -0.001485 0.001547 0.001317 5C 1f+2 0.001233 -0.000823 -0.001651 -0.002419 0.002673 0.002467 5C 1f-2 0.000432 -0.000126 0.000715 0.001795 -0.001917 -0.001472 5C 1f+3 -0.000269 -0.000373 -0.002838 -0.001944 0.002206 0.002293 5C 1f-3 0.001139 0.000808 -0.001380 -0.002214 0.002782 0.002364 6C 1s -0.000846 -0.000050 -0.000150 -0.000132 -0.000995 -0.003828 6C 2s -0.001951 -0.000111 -0.000373 -0.000342 -0.002218 -0.008499 6C 3s 0.003966 0.000443 0.000979 -0.000181 0.003411 0.015250 6C 4s -0.002128 -0.001645 -0.003603 -0.000053 0.005684 0.018230 6C 5s -0.002985 0.006796 -0.005938 0.006507 0.011149 -0.003658 6C 1pz 0.040940 0.050072 0.000463 0.030113 0.002432 0.002969 6C 1px 0.009597 0.009318 0.007201 0.018341 0.042938 0.050660 6C 1py -0.027270 0.031658 -0.030598 -0.027920 -0.005248 -0.018152 6C 2pz 0.028797 0.042285 -0.002761 0.017701 0.001016 0.007330 6C 2px 0.004799 0.007554 0.004691 0.011654 0.029689 0.023542 6C 2py -0.015164 0.025886 -0.018628 -0.012687 -0.001189 -0.016737 6C 3pz 0.004182 0.029274 0.002429 0.012365 0.005242 0.000218 6C 3px 0.003315 0.007886 0.001881 0.003002 -0.014205 -0.025541 6C 3py -0.005230 -0.000373 -0.009594 -0.018587 -0.005853 0.003573 6C 1dz2 -0.001153 -0.001771 0.000656 0.002925 0.002475 0.003641 6C 1dxz 0.004660 -0.001218 0.003571 -0.000800 -0.001089 0.000802 6C 1dyz -0.000104 0.001170 -0.002946 -0.003028 -0.003782 -0.005402 6C 1dx2y2 -0.003490 -0.001774 -0.004189 -0.007130 -0.006744 -0.010044 6C 1dxy -0.005048 -0.000496 0.003014 -0.001502 0.004320 0.002516 6C 2dz2 0.000542 -0.001548 -0.000152 0.006696 0.004622 0.004836 6C 2dxz 0.007874 -0.000891 0.005908 -0.001489 -0.001411 0.003767 6C 2dyz 0.000735 0.001723 -0.002676 -0.003817 -0.006177 -0.006964 6C 2dx2y2 -0.004069 -0.003136 -0.006831 -0.009660 -0.010642 -0.014248 6C 2dxy -0.006807 -0.001265 0.006428 -0.002311 0.007311 0.000883 6C 1f0 0.000070 -0.000597 0.000104 -0.001420 -0.000583 -0.000791 6C 1f+1 -0.001223 -0.000989 -0.000334 -0.000105 -0.000379 -0.000115 6C 1f-1 -0.000850 -0.000004 0.000358 0.001243 0.001279 0.001186 6C 1f+2 -0.001171 0.000962 0.001152 0.002422 0.002391 0.002372 6C 1f-2 0.001404 0.000003 -0.000039 -0.000607 -0.001377 -0.001145 6C 1f+3 -0.001621 0.000100 0.001808 0.000619 0.001907 0.001990 6C 1f-3 -0.001361 -0.000876 0.002830 0.002209 0.002832 0.003022 7C 1s 0.000841 0.000015 -0.000384 0.001084 0.000784 0.003958 7C 2s 0.001902 0.000030 -0.000904 0.002451 0.001732 0.008766 7C 3s -0.002660 -0.000057 0.000885 -0.004703 -0.004341 -0.014344 7C 4s -0.002951 0.000420 0.002431 -0.001798 0.001335 -0.027105 7C 5s -0.003927 -0.007717 0.005522 0.006944 0.011777 -0.002940 7C 1pz -0.052423 0.027854 0.025276 -0.023445 -0.014230 -0.013307 7C 1px -0.020430 0.018660 0.005120 -0.013349 0.044179 -0.040302 7C 1py -0.008525 -0.048582 0.031308 0.000143 0.016421 -0.022272 7C 2pz -0.033344 0.023239 0.012314 -0.017081 -0.012408 -0.015252 7C 2px -0.011555 0.015588 0.003062 -0.009550 0.028601 -0.014993 7C 2py -0.001245 -0.040729 0.020252 0.001134 0.009817 -0.014168 7C 3pz -0.014211 -0.001649 0.019999 -0.006168 0.008852 -0.000660 7C 3px -0.002749 0.007663 -0.001839 -0.002069 -0.013204 0.019708 7C 3py -0.003433 -0.028189 0.010227 -0.002620 0.000830 0.010275 7C 1dz2 -0.001964 -0.001838 0.004978 -0.004435 0.004691 -0.007218 7C 1dxz -0.003365 -0.001396 0.000000 0.003546 -0.007369 0.002148 7C 1dyz -0.004319 0.000845 0.003630 -0.000891 -0.000113 -0.003849 7C 1dx2y2 0.004652 -0.001801 -0.002236 0.004921 -0.000437 0.005270 7C 1dxy 0.001241 0.000646 -0.005626 0.000008 -0.005396 0.004986 7C 2dz2 -0.003586 -0.002545 0.005577 -0.008758 0.006854 -0.009942 7C 2dxz -0.006480 -0.002423 0.000092 0.004649 -0.012405 -0.000463 7C 2dyz -0.004863 0.000680 0.005190 0.000498 -0.000225 -0.006558 7C 2dx2y2 0.005859 -0.001828 -0.003486 0.007993 -0.000235 0.008382 7C 2dxy 0.002815 0.001736 -0.009790 -0.000914 -0.007342 0.004667 7C 1f0 0.000178 -0.000587 -0.001634 0.002564 -0.002475 0.001949 7C 1f+1 0.001872 -0.000632 0.001219 -0.001683 0.002759 -0.001707 7C 1f-1 0.000098 0.000169 -0.001114 0.000079 -0.001139 0.000566 7C 1f+2 -0.000288 0.000072 0.001334 -0.001335 0.001031 -0.001013 7C 1f-2 -0.000089 0.000595 0.002718 -0.001819 0.003370 -0.002437 7C 1f+3 0.000480 -0.001023 0.002744 -0.000406 0.002031 -0.001631 7C 1f-3 0.000197 0.000902 -0.000256 -0.000032 -0.000310 0.000000 8C 1s -0.002431 -0.000004 -0.001765 -0.002732 -0.001632 -0.003589 8C 2s -0.005401 -0.000012 -0.003908 -0.006072 -0.003626 -0.007942 8C 3s 0.008193 0.000262 0.005605 0.009149 0.005873 0.013439 8C 4s 0.016549 -0.001129 0.013549 0.019272 0.009448 0.016858 8C 5s 0.009866 -0.019480 0.002735 -0.009268 0.001809 0.037782 8C 1pz -0.026906 -0.033636 -0.010286 -0.033608 -0.020249 -0.027966 8C 1px -0.036606 -0.006016 0.011461 0.006808 0.015407 0.008002 8C 1py 0.031157 -0.018745 0.034867 0.041245 0.024867 0.049136 8C 2pz -0.023596 -0.025952 -0.010003 -0.028925 -0.017481 -0.024109 8C 2px -0.030881 -0.004346 0.008659 0.003879 0.014052 0.006906 8C 2py 0.028708 -0.015310 0.031487 0.036791 0.020974 0.040048 8C 3pz -0.007553 -0.010119 -0.000669 -0.009310 -0.003801 -0.007429 8C 3px -0.011040 0.000576 -0.003792 0.005126 0.004854 0.003560 8C 3py 0.013987 -0.012085 0.011866 0.013167 0.009516 0.024704 8C 1dz2 0.000131 -0.000813 -0.000918 -0.001275 -0.001070 -0.001130 8C 1dxz -0.000021 0.000428 0.001447 0.001702 0.001432 0.001709 8C 1dyz -0.001095 0.002132 -0.001308 -0.000890 -0.000426 -0.001404 8C 1dx2y2 -0.002706 -0.002308 0.000465 -0.001005 -0.000195 -0.000741 8C 1dxy -0.000959 -0.000011 -0.000918 -0.001395 -0.000678 -0.001271 8C 2dz2 0.000066 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0.000183 -0.000142 -0.000052 -0.000139 34O 1f+2 0.000678 0.000533 -0.000396 0.000301 -0.000131 -0.000284 34O 1f-2 0.000243 -0.000159 0.000101 -0.000496 -0.000496 -0.000374 34O 1f+3 -0.000306 -0.000210 0.000529 0.000185 0.000648 0.000550 34O 1f-3 0.000060 -0.000592 0.000070 -0.000465 -0.000447 -0.000666 35O 1s -0.000966 0.000032 -0.000694 0.000449 -0.006418 0.001829 35O 2s -0.002432 0.000072 -0.001574 0.001032 -0.015418 0.004264 35O 3s 0.005594 -0.000032 0.001314 -0.001122 0.023651 -0.004777 35O 4s -0.001661 -0.000617 0.005456 -0.001738 0.035480 -0.017524 35O 5s 0.012006 -0.001860 0.017700 -0.022259 0.049701 0.008675 35O 1pz 0.045359 0.027595 0.013578 -0.068154 0.108054 -0.021815 35O 1px 0.009534 0.019577 -0.074846 0.022560 -0.113982 0.078611 35O 1py 0.045464 -0.046025 0.038065 0.054900 0.020504 0.023513 35O 2pz 0.038717 0.023122 0.011132 -0.057361 0.091981 -0.018749 35O 2px 0.006353 0.016317 -0.059743 0.016441 -0.091268 0.064162 35O 2py 0.037924 -0.039173 0.032857 0.045029 0.019481 0.018868 35O 3pz 0.015857 0.016546 0.005021 -0.037316 0.052181 -0.014563 35O 3px -0.001038 0.009596 -0.036721 0.006926 -0.066384 0.049251 35O 3py 0.022604 -0.025330 0.024214 0.032737 0.007833 0.013668 35O 1dz2 -0.001082 0.000409 0.000524 -0.000213 0.000696 -0.000822 35O 1dxz 0.000410 0.000879 0.000195 -0.000914 0.000488 0.000014 35O 1dyz -0.000046 0.000024 0.000063 -0.000282 0.000013 -0.000061 35O 1dx2y2 0.000059 0.001233 -0.001274 -0.000049 -0.001502 0.000922 35O 1dxy 0.001025 -0.000905 0.000182 0.000861 -0.000794 0.000924 35O 2dz2 -0.002503 0.001250 0.000884 -0.000146 0.000299 -0.001028 35O 2dxz 0.001027 0.002657 -0.000031 -0.002251 0.001522 -0.000127 35O 2dyz -0.001500 0.000292 0.000529 -0.001421 -0.001331 0.000653 35O 2dx2y2 0.000318 0.003623 -0.001839 -0.000976 -0.002369 0.001628 35O 2dxy 0.002539 -0.002919 0.001276 0.001424 -0.001032 0.001947 35O 1f0 0.000245 -0.000550 0.000179 0.000023 0.000146 -0.000311 35O 1f+1 -0.000336 -0.000106 0.000279 -0.000359 0.000760 -0.000434 35O 1f-1 0.000012 0.000219 -0.000020 -0.000328 0.000661 -0.000442 35O 1f+2 -0.000087 0.000123 -0.000445 -0.000243 -0.000440 0.000424 35O 1f-2 -0.000107 0.000125 -0.000038 -0.000070 0.000243 0.000150 35O 1f+3 0.000241 -0.000761 0.000409 0.000598 0.000269 0.000090 35O 1f-3 -0.000383 0.000370 0.000295 -0.000297 0.000603 -0.000583 90 91 92 93 94 95 -0.29443 -0.29332 -0.28949 -0.28225 -0.28070 -0.27665 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.001311 0.000150 -0.001838 0.000151 0.000971 -0.000054 0Cu 2s -0.004011 -0.000467 0.005711 -0.000472 -0.003038 0.000170 0Cu 3s 0.010391 0.001172 -0.014392 0.001180 0.007533 -0.000417 0Cu 4s 0.009588 0.001194 -0.014184 0.001171 0.007686 -0.000455 0Cu 5s -0.054794 -0.008533 0.074665 -0.005179 -0.030494 0.001776 0Cu 6s -0.008048 -0.000322 0.003177 0.001136 0.015462 0.000797 0Cu 1pz -0.002925 -0.001482 0.004600 -0.014883 -0.000149 0.000192 0Cu 1px 0.009839 0.000917 -0.012808 -0.004664 0.002872 -0.000085 0Cu 1py -0.000781 -0.000532 -0.000505 -0.000441 -0.014074 0.000525 0Cu 2pz 0.008110 0.003894 -0.012835 0.041550 0.000369 -0.000530 0Cu 2px -0.027333 -0.002629 0.035657 0.013044 -0.007922 0.000233 0Cu 2py 0.001966 0.001509 0.001316 0.001252 0.039356 -0.001466 0Cu 3pz 0.000736 0.002509 -0.000384 0.001605 0.000436 -0.000066 0Cu 3px -0.001898 0.000618 0.001854 0.000289 -0.001198 0.000069 0Cu 3py 0.002220 -0.000209 0.000926 -0.000144 0.000922 -0.000043 0Cu 1dz2 0.069268 0.088028 -0.066332 0.094673 0.003585 -0.252777 0Cu 1dxz 0.086380 -0.121470 -0.140406 -0.153002 -0.006605 -0.118275 0Cu 1dyz 0.051002 -0.037029 0.021728 -0.029823 0.065092 0.125579 0Cu 1dx2y2 -0.107036 -0.073075 0.202264 -0.060446 0.037591 -0.178681 0Cu 1dxy -0.147276 -0.000669 -0.072527 -0.017721 -0.179931 -0.021116 0Cu 2dz2 0.039368 0.050280 -0.037432 0.053785 0.002101 -0.141926 0Cu 2dxz 0.049002 -0.069488 -0.079518 -0.086935 -0.003787 -0.066462 0Cu 2dyz 0.029169 -0.021280 0.012377 -0.017039 0.036927 0.070733 0Cu 2dx2y2 -0.060547 -0.041672 0.114599 -0.034323 0.021461 -0.100354 0Cu 2dxy -0.084295 -0.000466 -0.041377 -0.010043 -0.102143 -0.011802 0Cu 3dz2 0.024534 0.029219 -0.023692 0.031763 0.001501 -0.075086 0Cu 3dxz 0.030890 -0.039915 -0.049146 -0.050803 -0.001723 -0.034904 0Cu 3dyz 0.017081 -0.012496 0.007300 -0.009604 0.021646 0.037167 0Cu 3dx2y2 -0.038804 -0.024703 0.071018 -0.020046 0.012534 -0.053017 0Cu 3dxy -0.048587 -0.000203 -0.023979 -0.006050 -0.059819 -0.006283 0Cu 4pz -0.014992 -0.018988 0.015565 -0.061378 -0.003821 0.000871 0Cu 4px 0.042360 -0.000486 -0.051335 -0.018058 0.017096 -0.000879 0Cu 4py -0.015011 0.001414 -0.004959 0.000549 -0.052458 0.002172 0Cu 4dz2 -0.005304 0.004867 0.001900 0.003010 0.000454 0.013849 0Cu 4dxz -0.003925 -0.014801 0.001120 -0.007689 -0.002264 0.004832 0Cu 4dyz 0.005907 -0.011373 0.001161 -0.006792 0.002373 0.003486 0Cu 4dx2y2 0.010027 -0.002913 -0.001319 -0.002759 0.005211 0.006916 0Cu 4dxy -0.016931 -0.004662 0.003787 -0.001653 -0.003858 0.004769 0Cu 1f0 0.000947 -0.000703 0.000026 0.000133 -0.000369 0.000129 0Cu 1f+1 -0.000160 -0.000473 0.000351 -0.000177 -0.000017 -0.000086 0Cu 1f-1 0.000673 0.000849 0.000762 -0.000465 -0.000436 -0.000032 0Cu 1f+2 -0.000064 -0.000860 0.000794 0.000590 -0.000078 -0.000059 0Cu 1f-2 0.000300 0.000054 0.000592 0.000067 -0.000459 0.000099 0Cu 1f+3 -0.000548 0.000369 0.000624 -0.000273 0.000353 0.000124 0Cu 1f-3 -0.000604 -0.000191 0.000066 0.000010 -0.000213 0.000033 1Cu 1s 0.003434 0.000400 -0.003535 -0.000056 -0.000543 0.000035 1Cu 2s -0.010471 -0.001225 0.010782 0.000169 0.001683 -0.000109 1Cu 3s 0.027243 0.003163 -0.028076 -0.000451 -0.004250 0.000266 1Cu 4s 0.027337 0.003270 -0.028903 -0.000390 -0.004302 0.000305 1Cu 5s -0.141611 -0.018560 0.149551 0.001106 0.019746 -0.001388 1Cu 6s 0.040906 0.005391 -0.039043 -0.001630 -0.021236 -0.000487 1Cu 1pz 0.004044 0.008177 -0.004391 -0.021196 -0.000126 0.000245 1Cu 1px -0.012929 0.001041 0.014650 -0.007074 0.002721 -0.000034 1Cu 1py 0.004731 0.000048 0.005760 -0.000554 -0.021509 0.000922 1Cu 2pz -0.011168 -0.022625 0.012204 0.059581 0.000327 -0.000686 1Cu 2px 0.035753 -0.002879 -0.040638 0.019896 -0.007579 0.000092 1Cu 2py -0.013097 -0.000178 -0.015953 0.001577 0.060507 -0.002591 1Cu 3pz -0.001493 -0.003128 0.000836 -0.000186 0.000248 -0.000033 1Cu 3px 0.004233 -0.000521 -0.003737 -0.000205 -0.000721 0.000060 1Cu 3py -0.001959 0.000405 -0.001859 -0.000182 -0.000662 0.000008 1Cu 1dz2 0.074268 0.084043 -0.088364 -0.134916 0.000102 0.219401 1Cu 1dxz 0.090476 -0.109300 -0.161877 0.220470 0.025013 0.099980 1Cu 1dyz 0.050926 -0.026530 0.011973 0.043874 -0.087821 -0.108249 1Cu 1dx2y2 -0.122860 -0.067409 0.228960 0.078010 -0.092380 0.158245 1Cu 1dxy -0.149528 -0.006120 -0.040216 0.022825 0.254628 0.010080 1Cu 2dz2 0.041302 0.047521 -0.048929 -0.075742 0.000025 0.122667 1Cu 2dxz 0.050168 -0.062084 -0.090120 0.123854 0.014066 0.055927 1Cu 2dyz 0.028697 -0.015126 0.006902 0.024777 -0.049275 -0.060560 1Cu 2dx2y2 -0.067865 -0.037980 0.127417 0.043850 -0.051928 0.088486 1Cu 2dxy -0.084408 -0.003459 -0.023240 0.012803 0.142931 0.005612 1Cu 3dz2 0.024280 0.025410 -0.029239 -0.041289 0.000272 0.063369 1Cu 3dxz 0.030068 -0.032232 -0.052361 0.067153 0.007587 0.028480 1Cu 3dyz 0.015476 -0.007642 0.003353 0.013109 -0.026545 -0.030555 1Cu 3dx2y2 -0.041382 -0.020689 0.074517 0.023617 -0.028195 0.045648 1Cu 3dxy -0.044801 -0.001813 -0.011557 0.007184 0.077591 0.003017 1Cu 4pz 0.023838 0.049104 -0.017285 -0.080125 -0.002410 0.001011 1Cu 4px -0.068769 0.007664 0.069544 -0.025782 0.017024 -0.000786 1Cu 4py 0.029839 -0.004555 0.029875 -0.000494 -0.076532 0.003604 1Cu 4dz2 -0.006628 0.001920 0.004083 0.001929 -0.000965 -0.015764 1Cu 4dxz -0.007266 -0.011678 0.005076 -0.003647 0.003179 -0.005587 1Cu 4dyz 0.005308 -0.011518 -0.000133 -0.001100 0.002153 -0.003176 1Cu 4dx2y2 0.015008 -0.000704 -0.008727 -0.000428 -0.002886 -0.008023 1Cu 4dxy -0.014767 -0.004883 0.009223 -0.002273 -0.012038 -0.004515 1Cu 1f0 -0.000675 0.000561 0.000003 0.000431 -0.000899 0.000131 1Cu 1f+1 0.000058 0.000449 -0.000240 -0.000101 -0.000067 -0.000077 1Cu 1f-1 -0.000519 -0.000626 -0.000503 -0.001100 -0.001058 -0.000006 1Cu 1f+2 -0.000067 0.000554 -0.000618 0.001186 -0.000288 -0.000060 1Cu 1f-2 -0.000243 -0.000066 -0.000371 0.000052 -0.000947 0.000118 1Cu 1f+3 0.000282 -0.000252 -0.000514 -0.000572 0.000578 0.000105 1Cu 1f-3 0.000458 0.000143 0.000053 0.000096 -0.000157 0.000027 2C 1s 0.001419 0.001375 -0.000374 -0.007069 -0.004575 0.000252 2C 2s 0.003170 0.003056 -0.000875 -0.015660 -0.010132 0.000558 2C 3s -0.004925 -0.005068 0.001110 0.027943 0.018080 -0.000894 2C 4s -0.010269 -0.007559 0.005036 0.028763 0.018018 -0.001574 2C 5s 0.020869 0.013291 -0.014750 -0.025792 -0.015228 0.000274 2C 1pz -0.021355 -0.016411 0.011107 0.077275 0.056360 -0.003483 2C 1px -0.000590 -0.002174 -0.012691 0.003898 0.002710 0.002900 2C 1py -0.009879 -0.010616 0.003361 0.043911 0.015803 -0.001164 2C 2pz -0.019538 -0.013115 0.011392 0.060718 0.044465 -0.001960 2C 2px 0.000207 -0.003776 -0.009892 0.001427 0.001235 -0.000251 2C 2py -0.008066 -0.009543 0.003481 0.033943 0.011550 -0.001889 2C 3pz 0.005196 -0.006488 0.008251 0.015496 0.012348 -0.011510 2C 3px -0.023807 0.005151 -0.020954 0.005763 -0.002781 0.027519 2C 3py -0.009743 0.005021 -0.001456 -0.008280 -0.006070 0.008519 2C 1dz2 -0.000672 -0.000844 -0.000024 0.002356 0.000701 -0.000034 2C 1dxz 0.000032 -0.000021 0.000845 0.001990 0.000637 -0.000307 2C 1dyz -0.000585 -0.000762 0.000079 0.002335 0.002164 -0.000216 2C 1dx2y2 0.000727 0.000065 -0.000221 -0.001678 -0.001014 -0.000221 2C 1dxy -0.000836 0.000761 0.000676 0.001103 0.001222 0.000420 2C 2dz2 -0.000229 0.000191 0.000781 0.001198 -0.001381 -0.000272 2C 2dxz -0.001199 -0.001786 0.000872 0.001733 0.000335 0.000097 2C 2dyz -0.001246 -0.001031 0.001288 -0.000463 0.001117 -0.000425 2C 2dx2y2 0.000951 -0.000520 -0.000210 -0.001529 -0.002003 -0.000549 2C 2dxy -0.001651 0.000342 0.000598 0.000251 0.000383 0.001331 2C 1f0 -0.000244 0.000007 -0.000190 0.000145 -0.000260 0.000067 2C 1f+1 -0.000118 -0.000250 0.000507 0.000718 0.000512 -0.000138 2C 1f-1 -0.000126 -0.000310 0.000283 0.000227 0.000133 -0.000114 2C 1f+2 0.000401 0.000079 -0.000041 -0.000416 -0.000445 -0.000048 2C 1f-2 -0.000268 0.000156 0.000200 0.000203 0.000083 0.000090 2C 1f+3 -0.000259 0.000220 -0.000100 0.000206 0.000062 0.000163 2C 1f-3 -0.000130 0.000018 -0.000055 0.000100 0.000153 0.000047 3C 1s 0.000056 0.001010 -0.001913 -0.004837 0.007044 -0.000205 3C 2s 0.000150 0.002246 -0.004276 -0.010700 0.015601 -0.000452 3C 3s 0.000480 -0.003852 0.006556 0.018786 -0.027438 0.000771 3C 4s -0.005046 -0.004771 0.014356 0.020290 -0.030618 0.000995 3C 5s 0.021572 -0.010085 -0.023606 -0.010264 0.032083 -0.001400 3C 1pz -0.000984 0.000714 0.016903 0.019546 -0.043014 0.005012 3C 1px 0.004269 -0.009364 0.006873 0.006042 -0.015758 -0.001330 3C 1py 0.005650 0.014235 -0.024077 -0.058662 0.075076 -0.000736 3C 2pz -0.002431 -0.000378 0.014154 0.015353 -0.035241 0.002272 3C 2px 0.004997 -0.006667 0.008007 0.004729 -0.011851 0.001739 3C 2py 0.006805 0.012268 -0.022478 -0.046402 0.059988 -0.000317 3C 3pz 0.002982 0.013262 0.007962 0.001536 0.008826 0.013807 3C 3px -0.002967 -0.031106 -0.003461 -0.011826 0.007343 -0.024386 3C 3py 0.000774 0.003927 -0.003913 -0.015086 0.017133 -0.001230 3C 1dz2 0.000565 0.000027 -0.000074 -0.000342 0.001046 0.000157 3C 1dxz -0.000819 -0.000316 0.000133 0.001061 -0.001965 -0.000339 3C 1dyz 0.000011 0.000880 -0.000810 -0.002153 0.001846 0.000107 3C 1dx2y2 -0.000602 0.000317 -0.001075 -0.000566 0.002236 -0.000313 3C 1dxy 0.000405 -0.000320 -0.000570 -0.001558 0.002091 -0.000285 3C 2dz2 0.000699 -0.000068 -0.000198 0.001976 -0.000018 0.000557 3C 2dxz -0.001139 -0.001176 0.000454 0.001456 -0.001550 -0.001235 3C 2dyz 0.001692 0.000554 -0.001391 -0.001276 0.000372 0.000021 3C 2dx2y2 0.000356 -0.000183 -0.001209 0.000022 0.002334 -0.000542 3C 2dxy -0.000486 0.000358 -0.002541 -0.000849 0.001020 -0.000252 3C 1f0 0.000190 0.000227 -0.000045 0.000054 0.000130 0.000094 3C 1f+1 -0.000167 -0.000291 -0.000067 0.000071 -0.000001 -0.000121 3C 1f-1 -0.000062 0.000024 -0.000091 -0.000300 0.000010 -0.000009 3C 1f+2 -0.000020 -0.000003 -0.000296 0.000030 -0.000013 -0.000078 3C 1f-2 0.000373 0.000288 -0.000291 -0.000552 0.000690 0.000093 3C 1f+3 -0.000156 0.000301 0.000522 0.000383 -0.000509 0.000129 3C 1f-3 0.000013 0.000278 -0.000285 -0.000168 0.000450 -0.000005 4C 1s -0.001498 0.000712 0.002919 -0.007362 -0.004706 0.000230 4C 2s -0.003298 0.001570 0.006480 -0.016337 -0.010418 0.000497 4C 3s 0.008280 -0.003248 -0.014132 0.029749 0.018963 -0.001266 4C 4s -0.001426 0.001072 -0.005438 0.033891 0.021557 0.001401 4C 5s -0.019928 0.002803 0.018025 0.041006 0.010879 -0.000636 4C 1pz 0.015179 0.001845 -0.013002 -0.028550 -0.031925 -0.000300 4C 1px 0.026103 0.022735 0.002951 -0.010207 -0.019397 -0.000600 4C 1py 0.014046 0.016925 -0.011573 -0.039816 0.000210 0.003673 4C 2pz 0.005760 0.001580 -0.002183 -0.026248 -0.028629 0.000198 4C 2px 0.015430 0.013121 0.004584 -0.002601 -0.013511 -0.001638 4C 2py 0.004992 0.012508 -0.003743 -0.033404 -0.000367 0.003440 4C 3pz 0.009015 0.016387 -0.013939 -0.058935 -0.045030 0.007658 4C 3px 0.018577 0.015699 0.021606 0.002449 0.003131 -0.020628 4C 3py 0.013556 0.013725 -0.001455 -0.025604 -0.020041 -0.002919 4C 1dz2 -0.005994 0.000251 -0.000549 0.010501 0.005244 0.002397 4C 1dxz 0.005795 -0.004177 0.001557 0.003603 0.002252 -0.004246 4C 1dyz 0.002288 -0.004919 0.002708 0.006643 0.006003 -0.003719 4C 1dx2y2 0.007249 -0.002803 0.002857 -0.010329 -0.005756 -0.004344 4C 1dxy -0.005447 0.008562 -0.006440 -0.002889 -0.004774 0.007276 4C 2dz2 -0.008735 0.002310 -0.001964 0.016330 0.010397 0.004660 4C 2dxz 0.009789 -0.009365 -0.000067 0.008134 0.006087 -0.008181 4C 2dyz 0.005106 -0.007764 0.003580 0.010519 0.008157 -0.007031 4C 2dx2y2 0.010563 -0.004421 0.007070 -0.020096 -0.010594 -0.008617 4C 2dxy -0.011735 0.014178 -0.010090 -0.005253 -0.008218 0.014738 4C 1f0 -0.002424 0.001198 0.000067 0.001342 0.000933 0.001326 4C 1f+1 0.001867 -0.001393 0.000250 -0.001212 -0.000346 -0.001313 4C 1f-1 0.000520 -0.001113 0.001166 -0.000177 0.000235 -0.000968 4C 1f+2 0.001337 -0.000620 -0.000337 -0.000714 -0.000426 -0.000655 4C 1f-2 -0.000004 0.001203 -0.001633 -0.001236 -0.001883 0.001018 4C 1f+3 -0.001380 0.001816 -0.002088 -0.001098 -0.001015 0.001827 4C 1f-3 -0.000889 0.000025 -0.000155 0.000366 -0.000364 0.000456 5C 1s -0.002454 0.000279 0.002118 -0.005008 0.006838 -0.000171 5C 2s -0.005463 0.000594 0.004669 -0.011103 0.015190 -0.000396 5C 3s 0.011775 -0.000071 -0.011038 0.020789 -0.028461 0.000728 5C 4s 0.004631 -0.006095 -0.000430 0.018906 -0.026954 0.000709 5C 5s -0.016884 -0.006655 0.028926 0.003997 -0.036401 0.002368 5C 1pz 0.006657 -0.006806 -0.016527 0.004704 0.032776 -0.005267 5C 1px -0.012569 0.020559 -0.020655 -0.011946 0.022085 -0.001420 5C 1py -0.014479 -0.009946 0.020846 0.036947 -0.029914 -0.001951 5C 2pz -0.000272 -0.005912 -0.007080 0.002417 0.028921 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31O 4s -0.026809 0.008297 0.005596 0.013464 -0.015871 0.000744 31O 5s -0.033235 0.036037 -0.011571 -0.001216 0.008012 -0.004347 31O 1pz -0.063255 -0.162561 -0.067673 0.020789 -0.056690 0.102798 31O 1px -0.076704 -0.023361 0.036838 0.011702 -0.002429 0.014575 31O 1py -0.073612 -0.073634 -0.071728 -0.065644 0.066809 0.067085 31O 2pz -0.053639 -0.136341 -0.056202 0.016308 -0.045646 0.086573 31O 2px -0.061569 -0.021472 0.030743 0.010969 -0.004008 0.012426 31O 2py -0.062307 -0.062195 -0.060848 -0.053769 0.053286 0.056831 31O 3pz -0.037787 -0.101570 -0.048622 0.008249 -0.032915 0.061925 31O 3px -0.047351 -0.019586 0.022653 0.016829 -0.017903 0.011111 31O 3py -0.047046 -0.048597 -0.040636 -0.039658 0.043297 0.043287 31O 1dz2 -0.001061 -0.001506 -0.000519 0.000264 0.000179 0.001234 31O 1dxz -0.000228 0.001331 0.000907 -0.000293 0.000480 -0.000743 31O 1dyz -0.000578 0.000776 0.000079 -0.000450 0.000509 -0.000329 31O 1dx2y2 -0.000041 -0.000133 -0.000854 -0.000137 0.000243 0.000439 31O 1dxy 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-0.011555 -0.000032 -0.006386 0.000464 32O 4s 0.017047 0.001508 -0.008602 -0.000036 -0.009344 0.000459 32O 5s 0.022372 0.000402 -0.025770 -0.000213 -0.007750 -0.000196 32O 1pz -0.033435 -0.011128 0.050031 0.006590 -0.008581 0.000326 32O 1px 0.094955 0.009387 -0.145408 0.006718 0.024877 -0.001384 32O 1py 0.042403 0.008910 -0.112362 0.003492 0.048840 -0.002405 32O 2pz -0.028512 -0.009313 0.042414 0.007065 -0.007233 0.000091 32O 2px 0.080573 0.008043 -0.123002 0.006109 0.020169 -0.001074 32O 2py 0.036374 0.007594 -0.094546 0.002994 0.041268 -0.002135 32O 3pz -0.022588 -0.011939 0.036639 -0.000931 -0.007863 -0.000173 32O 3px 0.066703 0.004165 -0.106140 0.003833 0.024337 -0.001635 32O 3py 0.026788 0.006339 -0.078374 0.001925 0.030458 -0.001897 32O 1dz2 0.000067 -0.000232 -0.000084 0.000355 -0.000038 -0.000019 32O 1dxz 0.000466 0.000362 -0.000737 -0.000451 0.000166 -0.000023 32O 1dyz -0.000197 -0.000111 0.000024 0.000191 0.000176 -0.000002 32O 1dx2y2 -0.001143 -0.000025 0.001962 -0.000253 -0.000437 0.000008 32O 1dxy 0.000637 -0.000015 -0.000187 0.000064 -0.000532 0.000021 32O 2dz2 -0.000504 -0.001013 0.001217 0.001404 -0.000576 -0.000076 32O 2dxz 0.001190 0.001460 -0.001972 -0.001899 0.000449 0.000038 32O 2dyz -0.001085 -0.001268 0.000757 0.001163 0.000549 -0.000114 32O 2dx2y2 -0.003615 -0.000100 0.006504 -0.000919 -0.001521 0.000116 32O 2dxy 0.003397 -0.000198 -0.002768 0.000464 -0.001557 0.000046 32O 1f0 -0.000570 -0.000142 0.000823 0.000072 -0.000117 -0.000005 32O 1f+1 0.000463 -0.000072 -0.000753 0.000217 0.000135 -0.000011 32O 1f-1 0.000212 -0.000051 -0.000799 0.000172 0.000401 -0.000038 32O 1f+2 0.000236 0.000073 -0.000194 -0.000100 -0.000082 0.000015 32O 1f-2 0.000412 0.000216 -0.000913 -0.000182 0.000369 -0.000011 32O 1f+3 -0.000228 -0.000101 0.000787 0.000038 -0.000430 0.000020 32O 1f-3 0.000554 -0.000003 -0.000743 0.000123 0.000130 -0.000000 33O 1s -0.000405 -0.003061 -0.002309 -0.004231 -0.002762 0.000201 33O 2s -0.000978 -0.007332 -0.005509 -0.010404 -0.006777 0.000495 33O 3s 0.001855 0.011117 0.007842 0.019028 0.012207 -0.000867 33O 4s -0.000751 0.016647 0.013550 0.016893 0.011703 -0.001696 33O 5s 0.025809 0.028420 0.022603 0.004534 0.001936 0.007059 33O 1pz 0.062758 -0.096036 0.015943 0.077079 0.067431 0.063263 33O 1px 0.034442 -0.025618 0.057034 -0.002389 0.014779 0.046500 33O 1py -0.135449 0.102158 -0.083164 0.059865 0.016905 -0.111180 33O 2pz 0.053091 -0.081447 0.013407 0.061919 0.055367 0.053751 33O 2px 0.028395 -0.023449 0.046298 0.000308 0.013862 0.039167 33O 2py -0.114313 0.084839 -0.070960 0.050026 0.013944 -0.093972 33O 3pz 0.039831 -0.061929 0.013681 0.043001 0.039873 0.042264 33O 3px 0.022553 -0.012567 0.031451 0.015756 0.019346 0.025695 33O 3py -0.085022 0.065265 -0.053754 0.039276 0.011407 -0.067171 33O 1dz2 0.000762 -0.001307 0.000406 0.000526 0.000189 0.001128 33O 1dxz -0.000348 0.000939 0.000964 -0.000865 -0.000552 -0.000055 33O 1dyz -0.001090 0.000557 -0.000702 0.000083 0.000146 -0.000964 33O 1dx2y2 -0.000128 0.000153 -0.000645 0.000240 0.000010 -0.000264 33O 1dxy 0.001330 -0.000805 0.001113 -0.000396 -0.000357 0.001205 33O 2dz2 0.002329 -0.000865 0.000985 0.000462 -0.000659 0.002901 33O 2dxz -0.002254 0.003308 0.001845 -0.000303 -0.000524 -0.001032 33O 2dyz -0.000356 0.003868 0.000071 -0.001815 -0.000444 -0.002271 33O 2dx2y2 -0.001754 0.000947 -0.002231 -0.000258 -0.000597 -0.000891 33O 2dxy 0.003695 -0.001875 0.003573 -0.000538 -0.000971 0.003191 33O 1f0 0.000642 -0.000750 0.000827 0.000304 0.000410 0.000424 33O 1f+1 -0.000756 0.000930 -0.000301 -0.000723 -0.000478 -0.000766 33O 1f-1 -0.000646 -0.000039 -0.000015 0.000402 0.000233 -0.000256 33O 1f+2 0.000509 -0.000246 -0.000336 -0.000147 -0.000044 -0.000074 33O 1f-2 0.000942 -0.000856 0.000440 -0.000488 -0.000306 0.000700 33O 1f+3 0.000245 -0.000235 -0.000120 -0.000340 -0.000114 0.000144 33O 1f-3 0.000572 -0.000436 0.000623 -0.000209 -0.000185 0.000664 34O 1s -0.003673 0.003047 -0.002276 -0.003176 0.004773 -0.000115 34O 2s -0.008857 0.007364 -0.005489 -0.007720 0.011596 -0.000284 34O 3s 0.014477 -0.012007 0.008369 0.013040 -0.019529 0.000565 34O 4s 0.015999 -0.014294 0.014503 0.016283 -0.023711 -0.000136 34O 5s 0.042517 -0.025795 -0.000431 -0.010980 0.002826 0.006155 34O 1pz 0.119285 0.129087 0.050588 0.113307 -0.092274 -0.093348 34O 1px -0.011916 0.040379 0.009385 0.004506 0.019618 -0.020687 34O 1py 0.008780 0.104568 0.078733 -0.076865 0.177577 -0.077210 34O 2pz 0.099950 0.109678 0.041347 0.095678 -0.078480 -0.078816 34O 2px -0.008684 0.033744 0.006324 0.001934 0.018057 -0.017084 34O 2py 0.007653 0.087358 0.068423 -0.064549 0.149565 -0.065466 34O 3pz 0.071887 0.079903 0.037059 0.073558 -0.056753 -0.057081 34O 3px -0.012598 0.032480 0.006027 -0.009847 0.025200 -0.010789 34O 3py 0.009709 0.063738 0.043678 -0.046871 0.112674 -0.047914 34O 1dz2 -0.000092 -0.000556 0.000151 -0.000075 0.000209 0.000076 34O 1dxz 0.001011 0.001503 0.000442 0.001411 -0.000524 -0.001132 34O 1dyz 0.000196 -0.000255 -0.000312 -0.000104 -0.000311 0.000258 34O 1dx2y2 0.000144 0.000670 -0.000150 0.000217 0.000642 -0.000513 34O 1dxy 0.000505 0.000775 0.001154 -0.000411 0.001672 -0.000882 34O 2dz2 -0.001660 -0.002450 -0.000139 0.000525 -0.001750 0.000382 34O 2dxz 0.003252 0.003288 0.001144 0.003420 0.000039 -0.003126 34O 2dyz -0.000609 0.000976 -0.001648 0.001942 -0.003802 0.000885 34O 2dx2y2 -0.000021 0.001396 -0.001972 0.000464 0.000754 -0.000879 34O 2dxy -0.000147 0.002886 0.003176 0.001191 0.001695 -0.002393 34O 1f0 -0.000387 -0.000783 -0.000450 -0.000826 0.000553 0.000552 34O 1f+1 0.000251 0.000190 0.000297 0.000048 -0.000164 -0.000069 34O 1f-1 -0.000310 -0.000607 -0.000241 0.000003 -0.000329 0.000107 34O 1f+2 0.000590 0.000714 0.000569 0.000541 -0.000008 -0.000535 34O 1f-2 -0.000375 -0.000672 -0.000550 -0.000732 0.000664 0.000354 34O 1f+3 -0.000462 -0.000874 -0.000023 0.000375 -0.001107 0.000447 34O 1f-3 -0.000308 -0.000433 -0.000239 0.000243 -0.000883 0.000477 35O 1s 0.002730 0.004282 0.000651 -0.004619 -0.002493 0.000076 35O 2s 0.006582 0.010298 0.001616 -0.011241 -0.006046 0.000204 35O 3s -0.010200 -0.015989 -0.003568 0.019100 0.009981 -0.000618 35O 4s -0.015315 -0.023852 0.001733 0.023116 0.015143 0.001210 35O 5s -0.013753 -0.031337 -0.025597 -0.007807 -0.023800 -0.005645 35O 1pz -0.060672 0.042834 -0.071087 0.181196 0.076334 -0.073775 35O 1px -0.029114 0.067535 -0.029366 -0.025764 -0.033500 -0.038192 35O 1py 0.126295 -0.106581 0.053143 0.061497 0.097945 0.100461 35O 2pz -0.049697 0.037653 -0.059963 0.152310 0.063823 -0.062308 35O 2px -0.024595 0.055907 -0.024510 -0.024009 -0.030398 -0.031904 35O 2py 0.107442 -0.089274 0.044377 0.051520 0.081818 0.085006 35O 3pz -0.039559 0.025270 -0.044530 0.116555 0.052107 -0.046880 35O 3px -0.014952 0.042503 -0.018697 -0.028559 -0.033981 -0.024941 35O 3py 0.078296 -0.067105 0.036810 0.031695 0.058930 0.060341 35O 1dz2 -0.000280 -0.000294 0.000403 0.000106 -0.000279 -0.000113 35O 1dxz -0.000324 0.000837 -0.000641 0.001674 0.000316 -0.000839 35O 1dyz -0.000167 0.000398 -0.000014 0.000577 0.000364 -0.000179 35O 1dx2y2 -0.000657 0.001111 -0.000814 -0.000221 -0.001049 -0.000985 35O 1dxy 0.001597 -0.000545 0.000294 0.000212 0.001002 0.000965 35O 2dz2 -0.000691 -0.002020 0.001399 -0.001127 -0.000966 -0.000173 35O 2dxz -0.000463 0.001425 -0.002187 0.003308 0.000008 -0.002236 35O 2dyz -0.002262 -0.000129 -0.001606 -0.002397 -0.002440 -0.000579 35O 2dx2y2 -0.000671 0.002123 -0.001536 -0.000281 -0.002692 -0.002227 35O 2dxy 0.004234 -0.002352 0.000179 -0.001802 0.001525 0.002531 35O 1f0 0.000076 -0.000041 0.000074 -0.000656 -0.000248 0.000336 35O 1f+1 -0.000730 0.000112 -0.000035 0.000733 0.000351 -0.000256 35O 1f-1 -0.000584 0.000474 -0.000049 0.000613 0.000101 -0.000395 35O 1f+2 -0.000613 0.000654 -0.000652 0.000297 -0.000183 -0.000431 35O 1f-2 -0.000315 0.000106 -0.000011 0.001145 0.000550 -0.000152 35O 1f+3 0.000783 -0.000911 0.000667 0.000346 0.000926 0.000746 35O 1f-3 -0.000321 -0.000150 0.000173 0.000054 -0.000174 -0.000147 96 97 98 99 100 101 -0.27166 -0.26156 -0.26105 -0.24054 -0.23237 -0.12995 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000013 0.000077 -0.000288 0.004243 0.000033 0.000044 0Cu 2s -0.000060 -0.000241 0.000912 -0.013652 -0.000113 -0.000148 0Cu 3s 0.000070 0.000604 -0.002226 0.032455 0.000237 0.000330 0Cu 4s 0.000294 0.000619 -0.002471 0.039385 0.000381 0.000450 0Cu 5s -0.007341 -0.003624 0.019149 -0.174061 -0.001572 -0.002431 0Cu 6s 0.012518 0.004735 -0.020283 0.062898 0.001872 0.001484 0Cu 1pz -0.000056 -0.017641 -0.001670 -0.002348 0.000019 0.000291 0Cu 1px 0.000230 -0.005517 -0.003277 0.007470 0.000058 0.000110 0Cu 1py 0.000039 -0.002547 0.018200 0.001929 0.000005 -0.000059 0Cu 2pz 0.000155 0.049490 0.004705 0.006504 -0.000045 -0.000793 0Cu 2px -0.000625 0.015498 0.009127 -0.020680 -0.000156 -0.000297 0Cu 2py -0.000107 0.007158 -0.051080 -0.005382 -0.000014 0.000157 0Cu 3pz 0.000009 0.000520 -0.000130 0.001327 -0.000055 -0.000239 0Cu 3px -0.000197 -0.000055 0.000754 -0.004293 -0.000067 -0.000109 0Cu 3py -0.000040 -0.000026 -0.000289 -0.000585 -0.000004 0.000056 0Cu 1dz2 0.009422 0.164784 0.006135 0.169457 -0.024162 -0.193977 0Cu 1dxz 0.006748 -0.263351 -0.006801 0.235503 0.004054 0.028894 0Cu 1dyz -0.002487 -0.043383 -0.103307 0.040181 -0.053926 -0.499079 0Cu 1dx2y2 0.001792 -0.078233 -0.122399 -0.350557 -0.011646 -0.064318 0Cu 1dxy -0.001014 -0.063292 0.295877 -0.118441 -0.023198 -0.195827 0Cu 2dz2 0.005283 0.093095 0.003430 0.094457 -0.013653 -0.109182 0Cu 2dxz 0.003787 -0.148832 -0.003904 0.131296 0.002263 0.016213 0Cu 2dyz -0.001357 -0.024617 -0.058392 0.022464 -0.030705 -0.281153 0Cu 2dx2y2 0.001000 -0.044262 -0.069106 -0.195393 -0.006543 -0.036214 0Cu 2dxy -0.000561 -0.035766 0.167154 -0.066193 -0.013192 -0.110352 0Cu 3dz2 0.002877 0.052261 0.002273 0.058498 -0.010374 -0.066171 0Cu 3dxz 0.002201 -0.083287 -0.001939 0.081153 0.001864 0.010190 0Cu 3dyz -0.000817 -0.013337 -0.032541 0.013815 -0.024200 -0.170996 0Cu 3dx2y2 0.000272 -0.024606 -0.038473 -0.121222 -0.004653 -0.021718 0Cu 3dxy -0.000500 -0.020057 0.093692 -0.040302 -0.010057 -0.066947 0Cu 4pz -0.000455 -0.068266 -0.005185 -0.017182 0.000177 0.002667 0Cu 4px 0.003581 -0.019424 -0.020194 0.055447 0.000593 0.001043 0Cu 4py 0.000898 -0.009088 0.067773 0.008100 0.000046 -0.000324 0Cu 4dz2 0.005768 -0.001798 0.001447 0.002356 -0.001699 -0.011432 0Cu 4dxz 0.007665 0.003840 0.005794 0.000259 0.001012 -0.000297 0Cu 4dyz 0.001851 0.005638 0.003945 0.004562 -0.005715 -0.024830 0Cu 4dx2y2 -0.012005 0.002321 -0.005234 0.002098 0.000212 -0.003752 0Cu 4dxy -0.003970 0.005111 -0.013502 -0.016313 -0.002524 -0.010857 0Cu 1f0 0.000001 0.000344 0.000873 0.000033 0.000067 0.000234 0Cu 1f+1 0.000017 -0.000056 0.000079 0.000059 -0.000084 -0.000300 0Cu 1f-1 -0.000009 -0.001131 0.000882 0.000094 0.000101 0.000348 0Cu 1f+2 0.000025 0.001042 0.000460 -0.000035 0.000064 0.000231 0Cu 1f-2 0.000002 -0.000062 0.000887 0.000106 -0.000194 -0.000688 0Cu 1f+3 0.000004 -0.000479 -0.000507 -0.000041 0.000018 0.000053 0Cu 1f-3 0.000010 0.000086 0.000121 0.000139 0.000119 0.000394 1Cu 1s 0.000036 -0.000080 0.000266 -0.001680 -0.000024 0.000007 1Cu 2s -0.000095 0.000245 -0.000809 0.005200 0.000083 -0.000017 1Cu 3s 0.000308 -0.000628 0.002125 -0.013386 -0.000179 0.000057 1Cu 4s 0.000069 -0.000696 0.002262 -0.018936 -0.000298 0.000009 1Cu 5s 0.005803 0.002099 -0.001605 0.088893 0.002045 -0.000345 1Cu 6s -0.012263 0.001234 -0.004562 -0.056665 -0.002955 -0.000363 1Cu 1pz -0.000110 0.005559 0.000668 -0.000080 0.000183 -0.000008 1Cu 1px 0.000028 0.001936 0.000588 0.000304 0.000111 -0.000038 1Cu 1py 0.000074 0.000641 -0.005613 0.000126 -0.000063 -0.000004 1Cu 2pz 0.000312 -0.015730 -0.001874 0.000186 -0.000504 0.000028 1Cu 2px -0.000062 -0.005466 -0.001680 -0.000717 -0.000302 0.000106 1Cu 2py -0.000203 -0.001808 0.015865 -0.000348 0.000177 0.000012 1Cu 3pz -0.000012 0.000688 -0.000074 0.000794 -0.000138 -0.000042 1Cu 3px -0.000148 0.000142 0.000217 -0.002602 -0.000126 0.000002 1Cu 3py -0.000048 0.000030 -0.000539 -0.000255 -0.000002 -0.000011 1Cu 1dz2 -0.008698 0.069633 0.014632 -0.125546 0.135977 -0.011444 1Cu 1dxz -0.003364 -0.119625 0.010187 -0.170283 -0.019306 0.002117 1Cu 1dyz 0.002862 -0.019589 -0.041469 -0.033387 0.341494 -0.033059 1Cu 1dx2y2 -0.001362 -0.029262 -0.073682 0.253043 0.047019 -0.003086 1Cu 1dxy -0.000387 -0.022830 0.116760 0.094765 0.135720 -0.012430 1Cu 2dz2 -0.004847 0.038903 0.008084 -0.068814 0.072690 -0.006070 1Cu 2dxz -0.001866 -0.066801 0.005534 -0.093372 -0.010272 0.001128 1Cu 2dyz 0.001586 -0.010984 -0.023194 -0.018306 0.182384 -0.017428 1Cu 2dx2y2 -0.000771 -0.016421 -0.040997 0.138702 0.025182 -0.001635 1Cu 2dxy -0.000232 -0.012789 0.065248 0.052114 0.072538 -0.006549 1Cu 3dz2 -0.002502 0.019959 0.004639 -0.040225 0.030950 -0.001153 1Cu 3dxz -0.001068 -0.034509 0.003656 -0.054755 -0.004680 0.000309 1Cu 3dyz 0.000990 -0.005614 -0.011641 -0.010327 0.078026 -0.004335 1Cu 3dx2y2 -0.000208 -0.008110 -0.021756 0.081715 0.010710 -0.000150 1Cu 3dxy 0.000087 -0.006430 0.033418 0.029653 0.031030 -0.001588 1Cu 4pz -0.000599 0.019335 0.003185 -0.005409 0.001765 0.000239 1Cu 4px 0.002603 0.006562 0.004680 0.017768 0.001390 -0.000183 1Cu 4py 0.001125 0.003133 -0.020338 -0.000790 -0.000156 -0.000001 1Cu 4dz2 -0.005740 -0.003749 0.000727 -0.002855 0.006393 -0.001399 1Cu 4dxz -0.007774 0.008149 0.003528 -0.001971 0.001117 -0.000885 1Cu 4dyz -0.001910 0.007544 0.004551 -0.003649 0.014881 -0.001832 1Cu 4dx2y2 0.011854 0.003324 -0.000891 0.000475 0.002546 -0.001662 1Cu 4dxy 0.003898 0.005033 -0.014409 0.011582 0.007216 -0.000993 1Cu 1f0 -0.000001 -0.000200 -0.000390 -0.000162 0.000318 -0.000002 1Cu 1f+1 0.000020 -0.000047 -0.000061 0.000189 -0.000415 0.000005 1Cu 1f-1 -0.000014 0.000519 -0.000381 0.000085 0.000478 -0.000006 1Cu 1f+2 0.000034 -0.000431 -0.000247 0.000195 0.000329 -0.000002 1Cu 1f-2 0.000005 0.000040 -0.000356 0.000166 -0.000948 0.000011 1Cu 1f+3 0.000001 0.000219 0.000152 0.000233 0.000081 -0.000001 1Cu 1f-3 0.000012 -0.000061 0.000019 0.000277 0.000564 -0.000003 2C 1s -0.000020 -0.002615 0.001477 0.000443 0.005480 -0.005712 2C 2s -0.000037 -0.005798 0.003273 0.000998 0.012173 -0.012738 2C 3s 0.000029 0.009990 -0.005564 -0.001485 -0.023056 0.025188 2C 4s 0.000356 0.013035 -0.007741 -0.003783 -0.016551 0.016306 2C 5s -0.003452 -0.007491 0.005728 0.025271 -0.034534 0.067242 2C 1pz -0.000805 0.014343 -0.009924 0.001066 -0.054672 0.033787 2C 1px 0.002711 0.035985 -0.020093 -0.018114 0.011382 0.017318 2C 1py 0.000837 0.020359 -0.008609 -0.006066 -0.021728 0.021625 2C 2pz -0.000639 0.011034 -0.008816 0.000156 -0.040576 0.024087 2C 2px 0.001699 0.031672 -0.016974 -0.014786 0.010529 0.013033 2C 2py 0.000571 0.017646 -0.007500 -0.005247 -0.015358 0.015398 2C 3pz -0.009401 0.000601 0.004853 0.006128 -0.025022 0.025418 2C 3px 0.022451 0.016271 -0.016705 -0.004050 0.000355 0.011647 2C 3py 0.006399 -0.002845 -0.002141 0.001301 -0.002535 0.005204 2C 1dz2 0.000071 0.001446 -0.000600 -0.000649 -0.000439 0.001154 2C 1dxz -0.000179 -0.000845 0.000657 0.000954 -0.002059 -0.000771 2C 1dyz -0.000170 0.001552 -0.000974 -0.000582 -0.000909 0.000946 2C 1dx2y2 -0.000298 0.000380 -0.000053 -0.000414 0.001353 -0.000115 2C 1dxy 0.000501 -0.002397 0.000852 0.001604 -0.002351 -0.001592 2C 2dz2 0.000095 0.001343 -0.000280 -0.002004 0.002871 0.000293 2C 2dxz -0.000181 -0.001131 0.000885 0.003280 -0.003870 -0.003773 2C 2dyz -0.000482 0.000553 -0.000669 -0.001158 0.002150 -0.001912 2C 2dx2y2 -0.000638 -0.000015 0.000755 -0.000303 0.001590 -0.000629 2C 2dxy 0.001104 -0.002360 0.000517 0.003312 -0.002651 -0.004642 2C 1f0 0.000209 0.000544 -0.000283 -0.000630 0.000550 0.000566 2C 1f+1 -0.000219 -0.000302 0.000206 0.000538 -0.001004 -0.000285 2C 1f-1 -0.000180 0.000424 -0.000166 -0.000301 0.000264 -0.000045 2C 1f+2 -0.000129 -0.000205 0.000222 0.000274 0.000095 -0.000328 2C 1f-2 0.000178 -0.000690 0.000296 0.000649 -0.000674 -0.000833 2C 1f+3 0.000293 -0.000114 -0.000057 0.000132 -0.000198 -0.000110 2C 1f-3 0.000074 0.000347 -0.000232 -0.000257 0.000062 0.000347 3C 1s -0.000021 -0.001284 -0.002466 -0.000112 -0.005534 0.005695 3C 2s -0.000050 -0.002837 -0.005455 -0.000242 -0.012283 0.012690 3C 3s 0.000113 0.005178 0.010063 0.000543 0.022857 -0.025156 3C 4s 0.000099 0.004694 0.008684 -0.000097 0.018261 -0.015957 3C 5s 0.000735 -0.000985 -0.016217 -0.017339 0.040054 -0.066788 3C 1pz -0.003149 -0.002516 0.002501 0.005036 0.030268 -0.014617 3C 1px 0.002228 0.020535 0.039418 -0.015973 -0.006554 -0.021018 3C 1py -0.001148 -0.010873 -0.016715 -0.003301 -0.052186 0.035090 3C 2pz -0.001865 -0.002357 0.000192 0.003705 0.023386 -0.010324 3C 2px 0.000961 0.016814 0.033788 -0.012880 -0.006228 -0.015656 3C 2py -0.001180 -0.008388 -0.011578 -0.002329 -0.039127 0.025143 3C 3pz -0.013648 -0.007361 -0.007116 -0.002391 0.007656 -0.004128 3C 3px 0.023385 0.015136 0.010625 -0.007003 -0.005720 -0.003888 3C 3py 0.000935 -0.001356 -0.001605 0.004638 -0.026657 0.028844 3C 1dz2 -0.000278 0.000742 0.001478 -0.000932 -0.001565 -0.001015 3C 1dxz 0.000515 -0.000646 -0.001596 0.001192 0.002353 0.000831 3C 1dyz -0.000092 -0.000871 -0.001137 0.000410 -0.000582 0.000904 3C 1dx2y2 0.000200 -0.000826 -0.002289 0.000897 0.000113 0.001712 3C 1dxy 0.000256 0.000230 0.000339 -0.000693 -0.002003 -0.000468 3C 2dz2 -0.000618 0.000965 0.001564 -0.001930 -0.000444 -0.003850 3C 2dxz 0.001278 0.000144 -0.001391 0.002200 0.003129 0.002152 3C 2dyz -0.000173 -0.000716 -0.000383 0.001387 0.002824 -0.000547 3C 2dx2y2 0.000417 -0.000416 -0.001970 0.002484 0.002105 0.002225 3C 2dxy 0.000490 0.000965 0.001342 -0.002731 -0.002831 -0.004313 3C 1f0 -0.000222 -0.000108 -0.000091 0.000130 0.000226 -0.000124 3C 1f+1 0.000244 0.000220 0.000191 -0.000198 -0.000110 -0.000221 3C 1f-1 0.000102 -0.000219 -0.000350 0.000246 0.000224 0.000382 3C 1f+2 0.000145 -0.000124 -0.000388 0.000473 0.000580 0.000176 3C 1f-2 -0.000225 0.000096 0.000439 -0.000395 -0.000788 -0.000289 3C 1f+3 -0.000279 -0.000240 -0.000272 0.000519 0.000785 0.000502 3C 1f-3 -0.000064 -0.000385 -0.000759 0.000605 0.000360 0.000853 4C 1s -0.000025 -0.002389 0.001145 -0.000594 0.000232 0.002354 4C 2s -0.000083 -0.005316 0.002566 -0.001307 0.000481 0.005272 4C 3s 0.000064 0.011127 -0.005854 0.002448 0.001654 -0.010950 4C 4s 0.001071 0.003712 0.001043 0.003085 -0.010365 -0.011095 4C 5s 0.003604 0.005332 0.000857 -0.010096 0.004641 -0.021421 4C 1pz -0.000954 -0.016349 0.014182 -0.000246 0.031649 -0.008669 4C 1px -0.000810 0.022915 -0.007962 0.015018 -0.009911 -0.025407 4C 1py 0.001572 -0.005946 -0.004482 0.005869 0.014123 -0.012239 4C 2pz -0.001116 -0.009630 0.010042 -0.002780 0.034367 -0.011611 4C 2px 0.000295 0.003294 0.002087 0.013034 -0.020870 -0.032966 4C 2py 0.001879 -0.009380 -0.001799 0.002730 0.011934 -0.017496 4C 3pz 0.004909 -0.009759 0.008579 0.019023 0.020058 -0.002521 4C 3px -0.017160 -0.048861 0.029887 0.009937 -0.020017 -0.024412 4C 3py -0.003799 -0.020784 0.015847 0.014210 0.000267 -0.005855 4C 1dz2 0.003634 -0.002345 0.000019 0.001466 -0.007915 0.002827 4C 1dxz -0.005309 0.011454 -0.003862 -0.003764 0.000290 0.006752 4C 1dyz -0.004471 0.003086 -0.000366 -0.000263 -0.004996 0.004253 4C 1dx2y2 -0.006058 -0.002169 0.003536 0.000435 0.006460 -0.005345 4C 1dxy 0.009147 0.004257 -0.005164 -0.002699 0.005157 0.001261 4C 2dz2 0.006260 -0.002470 -0.001090 0.002430 -0.012521 0.008243 4C 2dxz -0.009345 0.016003 -0.005258 -0.004321 -0.003560 0.009419 4C 2dyz -0.008128 0.004001 0.000842 0.000023 -0.010556 0.009504 4C 2dx2y2 -0.011235 -0.005068 0.005976 0.000982 0.010818 -0.009913 4C 2dxy 0.017754 0.003074 -0.006085 -0.003222 0.005082 0.000150 4C 1f0 0.001838 -0.003322 0.001051 0.001528 -0.002078 -0.001075 4C 1f+1 -0.001817 0.003648 -0.001434 -0.001761 0.001790 0.001181 4C 1f-1 -0.001243 -0.001071 0.000874 0.000449 -0.000368 -0.000539 4C 1f+2 -0.000964 0.001804 -0.000561 -0.000889 0.001408 0.000915 4C 1f-2 0.001220 0.003953 -0.002206 -0.002008 0.002527 0.001136 4C 1f+3 0.002214 0.002671 -0.002081 -0.001696 0.002254 0.001192 4C 1f-3 0.000578 0.000543 -0.000384 -0.000528 0.000427 0.000518 5C 1s -0.000025 -0.001213 -0.002603 -0.000706 -0.000220 -0.002348 5C 2s -0.000037 -0.002679 -0.005763 -0.001587 -0.000477 -0.005269 5C 3s 0.000128 0.004903 0.010299 0.003842 -0.000367 0.011364 5C 4s -0.000602 0.004920 0.013173 0.002204 0.003475 0.009527 5C 5s 0.001188 0.005351 0.016850 0.003054 -0.009753 0.020247 5C 1pz 0.002307 -0.000292 -0.016741 -0.003554 -0.020313 -0.000020 5C 1px 0.000273 0.012043 0.019362 0.014960 0.004827 0.027363 5C 1py 0.001592 0.012343 0.011437 0.001149 0.029562 -0.011187 5C 2pz 0.001125 0.002263 -0.009983 -0.004552 -0.023834 0.000764 5C 2px 0.002351 0.000560 0.000354 0.011901 0.015286 0.035521 5C 2py 0.001648 0.009234 0.007477 0.002322 0.031171 -0.014009 5C 3pz 0.008815 0.005898 0.002088 -0.011287 -0.012046 -0.005237 5C 3px -0.015723 -0.028722 -0.051161 -0.002146 0.021663 0.019698 5C 3py -0.001765 0.003115 0.014053 0.016979 0.016033 -0.005007 5C 1dz2 -0.005674 -0.002410 -0.001405 0.001259 0.003638 -0.000387 5C 1dxz 0.010039 0.006397 0.005497 -0.001722 0.002160 -0.005769 5C 1dyz -0.000459 0.000945 0.002493 -0.001575 -0.005274 0.001342 5C 1dx2y2 0.000274 0.000934 0.001233 -0.002067 -0.010622 0.004652 5C 1dxy 0.008101 -0.003083 -0.011510 0.002801 0.000182 0.006715 5C 2dz2 -0.011000 -0.003200 -0.000180 0.001857 0.004536 -0.001262 5C 2dxz 0.018900 0.009131 0.007936 -0.002196 0.006355 -0.008961 5C 2dyz -0.000523 0.001205 0.002633 -0.001291 -0.008795 0.005787 5C 2dx2y2 0.001197 -0.000757 -0.001253 -0.003212 -0.016812 0.011210 5C 2dxy 0.014645 -0.003746 -0.016545 0.003492 -0.003880 0.009924 5C 1f0 -0.001876 -0.001058 -0.000854 0.000757 0.001289 0.000461 5C 1f+1 0.001728 0.000599 0.000352 -0.000406 -0.000279 -0.000468 5C 1f-1 0.001226 0.001231 0.001797 -0.000787 -0.000991 -0.000612 5C 1f+2 0.000860 0.002346 0.003853 -0.001762 -0.002389 -0.001596 5C 1f-2 -0.001329 -0.001212 -0.001595 0.000777 0.000715 0.000197 5C 1f+3 -0.002424 0.001308 0.003795 -0.001782 -0.002239 -0.001245 5C 1f-3 -0.000920 0.001770 0.004268 -0.001752 -0.002779 -0.001300 6C 1s 0.000015 0.001282 0.002274 -0.000597 -0.000223 -0.002339 6C 2s 0.000016 0.002855 0.005085 -0.001313 -0.000463 -0.005240 6C 3s -0.000086 -0.005645 -0.010472 0.002862 -0.000930 0.011030 6C 4s 0.000707 -0.003755 -0.004642 0.000124 0.005322 0.010173 6C 5s -0.002058 0.004283 -0.009342 -0.013943 -0.005371 0.022966 6C 1pz -0.002149 0.007797 -0.002887 -0.007045 0.010422 -0.014418 6C 1px -0.000287 -0.013462 -0.028409 0.012141 0.025478 0.016346 6C 1py -0.000785 0.006800 0.004506 0.007544 -0.023540 0.019578 6C 2pz -0.002665 0.003553 -0.007832 -0.004532 0.007192 -0.019442 6C 2px 0.001838 -0.003005 -0.008855 0.011619 0.036273 0.020798 6C 2py -0.000643 0.007995 0.006528 0.002782 -0.021017 0.025165 6C 3pz 0.006773 -0.014666 -0.022465 -0.015582 -0.001998 -0.007953 6C 3px -0.016637 0.022975 0.037325 -0.004182 0.025837 0.020545 6C 3py -0.003075 0.016793 0.029590 0.023799 -0.008935 0.013101 6C 1dz2 0.005807 -0.003835 -0.002947 -0.001477 0.000012 -0.002559 6C 1dxz -0.010118 0.003659 0.000176 0.001479 0.007480 -0.002563 6C 1dyz 0.000325 0.002951 0.005383 0.001890 -0.000685 0.004123 6C 1dx2y2 -0.000129 0.004697 0.009262 0.002797 -0.004467 0.008355 6C 1dxy -0.007988 -0.000969 -0.006230 -0.002704 -0.009086 0.001093 6C 2dz2 0.011215 -0.005632 -0.004958 -0.001713 0.001214 -0.002981 6C 2dxz -0.019026 0.004317 -0.002212 0.002075 0.010991 -0.006672 6C 2dyz 0.000266 0.003199 0.006128 0.001964 -0.004854 0.007781 6C 2dx2y2 -0.000963 0.007685 0.013254 0.003516 -0.011065 0.014198 6C 2dxy -0.014471 -0.000039 -0.008035 -0.003587 -0.012699 0.005683 6C 1f0 -0.001858 0.001090 0.001044 0.000775 0.000781 0.000851 6C 1f+1 0.001794 -0.000720 -0.000082 -0.000300 -0.000796 -0.000271 6C 1f-1 0.001273 -0.001289 -0.001562 -0.000861 -0.001127 -0.000438 6C 1f+2 0.000858 -0.002127 -0.003527 -0.001982 -0.002677 -0.001190 6C 1f-2 -0.001361 0.001263 0.001543 0.000613 0.000866 0.000399 6C 1f+3 -0.002383 -0.001349 -0.003587 -0.001676 -0.002484 -0.001400 6C 1f-3 -0.000860 -0.002163 -0.004077 -0.002064 -0.002296 -0.001386 7C 1s -0.000009 0.002510 -0.001433 -0.000726 0.000223 0.002329 7C 2s 0.000009 0.005570 -0.003151 -0.001628 0.000479 0.005226 7C 3s 0.000089 -0.009481 0.004939 0.004171 0.000043 -0.011763 7C 4s -0.000960 -0.015493 0.011034 0.000193 -0.001449 -0.006156 7C 5s -0.004101 -0.021620 0.005737 0.000143 0.009153 -0.019024 7C 1pz 0.001017 0.000117 0.004793 -0.006161 -0.022271 0.022407 7C 1px 0.000756 -0.024430 0.015575 0.014225 -0.020245 -0.018657 7C 1py -0.002174 -0.014529 -0.001414 0.002131 -0.019973 0.003917 7C 2pz 0.000880 -0.005845 0.007007 -0.003212 -0.019405 0.028649 7C 2px 0.001569 -0.003842 0.005049 0.013313 -0.031531 -0.024233 7C 2py -0.001278 -0.009536 -0.002358 0.002695 -0.023252 0.005841 7C 3pz 0.006194 -0.029745 0.016714 0.013224 -0.003512 0.014482 7C 3px -0.016322 0.039809 -0.024302 0.008176 -0.028629 -0.015767 7C 3py -0.006098 0.000390 -0.002445 0.009745 -0.010306 -0.002891 7C 1dz2 -0.003753 -0.008148 0.002743 -0.001623 -0.002396 0.006254 7C 1dxz 0.005160 0.006649 -0.001960 0.003296 -0.009283 0.000888 7C 1dyz 0.004574 -0.001923 0.002795 0.000036 -0.004709 0.004412 7C 1dx2y2 0.006025 0.004456 -0.000352 -0.000086 0.006271 -0.005520 7C 1dxy -0.009169 0.005675 -0.006371 0.002607 -0.002509 -0.003412 7C 2dz2 -0.006467 -0.011881 0.004828 -0.002459 -0.007534 0.010620 7C 2dxz 0.009150 0.006934 -0.000844 0.004206 -0.012460 0.004974 7C 2dyz 0.008362 -0.003576 0.004710 -0.000330 -0.009640 0.010009 7C 2dx2y2 0.011161 0.008222 -0.000979 -0.001097 0.011279 -0.009606 7C 2dxy -0.017762 0.006693 -0.008860 0.002705 -0.001300 -0.003033 7C 1f0 0.001822 0.003411 -0.001343 0.001551 -0.001885 -0.001086 7C 1f+1 -0.001820 -0.003591 0.001357 -0.001485 0.002382 0.001056 7C 1f-1 -0.001248 0.000807 -0.000794 0.000574 -0.000769 0.000040 7C 1f+2 -0.000961 -0.001794 0.000676 -0.001044 0.001207 0.000694 7C 1f-2 0.001276 -0.004009 0.002700 -0.001842 0.002352 0.001359 7C 1f+3 0.002189 -0.002844 0.002110 -0.001608 0.002095 0.001323 7C 1f-3 0.000636 -0.000356 0.000540 -0.000358 0.000902 0.000441 8C 1s 0.000052 0.001290 0.002680 0.000495 -0.005491 0.005725 8C 2s 0.000120 0.002852 0.005933 0.001106 -0.012192 0.012756 8C 3s -0.000219 -0.004901 -0.010141 -0.001654 0.023022 -0.025183 8C 4s -0.000342 -0.005905 -0.013445 -0.003952 0.016930 -0.016212 8C 5s -0.000351 0.000888 0.002820 0.030317 0.033677 -0.069719 8C 1pz -0.001357 0.009318 0.022313 0.007926 -0.015975 0.020422 8C 1px 0.003092 -0.014418 -0.021047 -0.015081 -0.038172 0.003087 8C 1py -0.000417 -0.016925 -0.030773 -0.008233 0.043431 -0.038590 8C 2pz -0.000511 0.007654 0.019812 0.006277 -0.011321 0.014842 8C 2px 0.001658 -0.011972 -0.018768 -0.011970 -0.030028 0.001787 8C 2py -0.000699 -0.013614 -0.026167 -0.007395 0.031465 -0.027958 8C 3pz -0.012439 0.005547 -0.001098 -0.001259 -0.001354 0.005005 8C 3px 0.024050 -0.016646 -0.014778 -0.006535 -0.011250 0.001574 8C 3py 0.001720 -0.005593 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-0.011584 0.019882 -0.080758 -0.012654 35O 1pz -0.087097 -0.104645 0.030398 -0.068738 0.173778 -0.015963 35O 1px -0.052136 0.088488 -0.062959 0.025915 -0.027108 -0.023562 35O 1py 0.137511 -0.002341 0.045056 -0.035318 0.099397 -0.017189 35O 2pz -0.073744 -0.090070 0.026567 -0.058525 0.147039 -0.012784 35O 2px -0.043559 0.073241 -0.052457 0.023084 -0.028589 -0.020822 35O 2py 0.116694 -0.003765 0.038927 -0.029948 0.082267 -0.014703 35O 3pz -0.055138 -0.061620 0.015912 -0.045547 0.119669 -0.013236 35O 3px -0.033210 0.056520 -0.040496 0.016337 -0.037081 -0.017998 35O 3py 0.084366 0.003024 0.030023 -0.022385 0.061048 -0.012891 35O 1dz2 -0.000057 -0.000828 0.000333 -0.000014 -0.000317 0.000299 35O 1dxz -0.001031 -0.000707 0.000128 -0.000859 0.001791 -0.000159 35O 1dyz -0.000246 -0.000451 0.000237 -0.000469 0.001011 0.000116 35O 1dx2y2 -0.001305 0.001046 -0.000912 0.000394 -0.000438 -0.000140 35O 1dxy 0.001364 0.000611 0.000017 -0.000488 0.001354 -0.000224 35O 2dz2 0.000504 -0.000360 0.000648 -0.000440 0.000350 0.000417 35O 2dxz -0.002292 -0.001635 0.000471 -0.001877 0.005695 -0.000054 35O 2dyz -0.001479 0.000932 -0.001035 -0.001137 0.001861 -0.000079 35O 2dx2y2 -0.002431 0.001949 -0.001460 0.001008 -0.002956 -0.000362 35O 2dxy 0.003512 0.001815 0.000244 -0.000771 0.002224 -0.000547 35O 1f0 0.000085 -0.000093 0.000037 0.000203 -0.000569 0.000159 35O 1f+1 -0.000450 -0.000609 0.000166 -0.000187 0.000312 0.000039 35O 1f-1 -0.000587 -0.000472 0.000071 0.000165 -0.000281 0.000091 35O 1f+2 -0.000860 0.000191 -0.000337 -0.000171 0.000569 -0.000183 35O 1f-2 -0.000263 -0.000196 0.000040 -0.000247 0.000628 -0.000132 35O 1f+3 0.001145 -0.000002 0.000286 -0.000145 0.000481 -0.000122 35O 1f-3 -0.000117 -0.000433 0.000219 0.000045 -0.000224 0.000138 102 103 104 105 106 107 -0.01546 -0.00781 -0.00738 0.00462 0.00821 0.02093 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000094 0.000031 0.000029 -0.004542 -0.002178 -0.004405 0Cu 2s -0.000336 -0.000126 -0.000086 0.014016 0.006605 0.014732 0Cu 3s 0.000658 0.000195 0.000232 -0.035804 -0.017376 -0.032786 0Cu 4s 0.001288 0.000590 0.000282 -0.037802 -0.016766 -0.050708 0Cu 5s -0.004914 0.000555 0.000832 -0.233392 -0.136305 0.000534 0Cu 6s -0.020099 0.015590 -0.005087 1.193545 0.576715 1.572299 0Cu 1pz 0.000091 -0.005667 -0.002896 0.000743 0.000625 -0.002777 0Cu 1px -0.000156 -0.002406 0.000175 -0.002206 -0.001770 0.008486 0Cu 1py -0.000015 0.002582 -0.005970 -0.000374 -0.000301 0.001939 0Cu 2pz -0.000267 0.015814 0.008048 -0.002215 -0.001803 0.007678 0Cu 2px 0.000437 0.006714 -0.000457 0.006533 0.005120 -0.023527 0Cu 2py 0.000029 -0.007193 0.016697 0.001149 0.000880 -0.005498 0Cu 3pz 0.000054 0.003479 0.002077 0.001156 0.000344 0.002502 0Cu 3px 0.000058 0.001461 -0.000383 -0.003046 -0.001125 -0.007006 0Cu 3py 0.000121 -0.001704 0.003318 -0.000918 -0.000289 -0.000402 0Cu 1dz2 0.059961 -0.003104 -0.000760 0.019719 0.010540 0.005284 0Cu 1dxz 0.027025 0.004543 0.001012 0.024092 0.013411 0.006265 0Cu 1dyz -0.026430 0.000317 -0.001575 0.004679 0.003032 0.002442 0Cu 1dx2y2 0.042823 0.001975 -0.001018 -0.034577 -0.019971 -0.010899 0Cu 1dxy 0.007466 -0.000380 0.004705 -0.017167 -0.009681 -0.008556 0Cu 2dz2 0.030855 -0.001260 0.000056 0.011110 0.005906 0.002811 0Cu 2dxz 0.013897 0.001826 0.000072 0.013567 0.007509 0.003288 0Cu 2dyz -0.013429 -0.000146 -0.000670 0.002672 0.001674 0.001172 0Cu 2dx2y2 0.022133 0.000565 -0.000412 -0.019311 -0.011064 -0.005598 0Cu 2dxy 0.003920 0.000264 0.001594 -0.009550 -0.005346 -0.004371 0Cu 3dz2 0.011291 -0.003882 -0.002952 0.000424 0.000366 0.004010 0Cu 3dxz 0.004986 0.005234 0.003606 0.001437 0.000787 0.006099 0Cu 3dyz -0.005843 0.001956 -0.001714 -0.000287 0.000130 0.001516 0Cu 3dx2y2 0.007649 0.003756 -0.001173 -0.003007 -0.001720 -0.009830 0Cu 3dxy 0.001176 -0.003277 0.007147 -0.001025 -0.000600 -0.003962 0Cu 4pz 0.000163 -0.071099 -0.034848 -0.009441 -0.002477 -0.030137 0Cu 4px 0.001118 -0.030506 0.003243 0.027782 0.010494 0.088146 0Cu 4py -0.001481 0.030040 -0.071835 0.013093 0.004836 0.009621 0Cu 4dz2 -0.105253 0.041249 0.008212 -0.009448 -0.014698 0.081552 0Cu 4dxz -0.048512 -0.081122 -0.048043 -0.041410 -0.034155 0.082105 0Cu 4dyz 0.054393 -0.047903 0.004127 0.012390 0.002571 0.028941 0Cu 4dx2y2 -0.062857 -0.029841 0.029212 0.066393 0.052482 -0.110840 0Cu 4dxy -0.005842 0.027208 -0.090129 -0.009910 0.005166 -0.056515 0Cu 1f0 0.000029 -0.000965 0.000372 -0.000202 -0.000096 -0.000157 0Cu 1f+1 -0.000027 -0.000423 -0.000073 0.000152 0.000068 0.000093 0Cu 1f-1 -0.000002 0.000383 0.001288 0.000015 0.000007 0.000008 0Cu 1f+2 -0.000003 -0.000940 0.000079 0.000255 0.000112 0.000156 0Cu 1f-2 0.000002 -0.000220 0.000604 0.000069 0.000028 0.000005 0Cu 1f+3 0.000011 0.000409 0.000143 0.000287 0.000128 0.000170 0Cu 1f-3 0.000014 0.000020 -0.000399 0.000137 0.000057 0.000029 1Cu 1s 0.000099 -0.000023 -0.000030 -0.005035 -0.002513 0.004810 1Cu 2s -0.000351 0.000102 0.000089 0.015454 0.007612 -0.015869 1Cu 3s 0.000703 -0.000130 -0.000248 -0.039853 -0.020069 0.036199 1Cu 4s 0.001320 -0.000540 -0.000269 -0.041349 -0.019425 0.053503 1Cu 5s -0.005179 -0.000869 -0.001003 -0.217177 -0.125789 -0.042004 1Cu 6s -0.020130 -0.014288 0.004408 1.223237 0.606672 -1.513581 1Cu 1pz -0.000073 -0.005796 -0.003018 -0.000658 -0.000540 -0.002355 1Cu 1px 0.000160 -0.002502 0.000173 0.001925 0.001494 0.007188 1Cu 1py 0.000017 0.002731 -0.006115 0.000279 0.000244 0.001669 1Cu 2pz 0.000217 0.016250 0.008430 0.001980 0.001571 0.006508 1Cu 2px -0.000449 0.007015 -0.000453 -0.005744 -0.004352 -0.019924 1Cu 2py -0.000035 -0.007648 0.017178 -0.000879 -0.000719 -0.004748 1Cu 3pz -0.000076 0.003200 0.001935 -0.001221 -0.000419 0.002206 1Cu 3px -0.000059 0.001347 -0.000378 0.003123 0.001270 -0.006146 1Cu 3py -0.000115 -0.001596 0.003043 0.000934 0.000286 -0.000236 1Cu 1dz2 0.057743 0.002991 0.000724 0.017845 0.009637 -0.006289 1Cu 1dxz 0.026482 -0.003930 -0.000820 0.021579 0.012102 -0.007554 1Cu 1dyz -0.027326 -0.000764 0.001242 0.004278 0.002716 -0.002884 1Cu 1dx2y2 0.041415 -0.001660 0.000932 -0.030974 -0.017940 0.012905 1Cu 1dxy 0.006578 0.000468 -0.004250 -0.015590 -0.008838 0.008849 1Cu 2dz2 0.029505 0.001162 -0.000079 0.010109 0.005420 -0.003375 1Cu 2dxz 0.013540 -0.001466 0.000028 0.012228 0.006802 -0.004011 1Cu 2dyz -0.013875 -0.000106 0.000489 0.002464 0.001496 -0.001433 1Cu 2dx2y2 0.021270 -0.000384 0.000357 -0.017397 -0.009959 0.006716 1Cu 2dxy 0.003412 -0.000235 -0.001322 -0.008666 -0.004861 0.004525 1Cu 3dz2 0.010147 0.003758 0.002893 -0.000247 -0.000008 -0.004410 1Cu 3dxz 0.004685 -0.005011 -0.003467 0.000685 0.000397 -0.006687 1Cu 3dyz -0.006214 -0.002072 0.001561 -0.000565 0.000006 -0.001493 1Cu 3dx2y2 0.006949 -0.003672 0.001127 -0.001836 -0.001158 0.010684 1Cu 3dxy 0.000720 0.003252 -0.006944 -0.000641 -0.000415 0.004205 1Cu 4pz 0.000218 -0.072540 -0.035634 0.010455 0.003441 -0.026151 1Cu 4px -0.000985 -0.031277 0.003323 -0.029800 -0.012775 0.075777 1Cu 4py 0.001458 0.031357 -0.073529 -0.013957 -0.005072 0.006992 1Cu 4dz2 -0.102367 -0.041098 -0.008834 -0.005188 -0.011771 -0.085493 1Cu 4dxz -0.048225 0.079966 0.047567 -0.039778 -0.032980 -0.083677 1Cu 4dyz 0.054149 0.046909 -0.003320 0.017503 0.004760 -0.034483 1Cu 4dx2y2 -0.061391 0.028179 -0.028403 0.063159 0.050327 0.113954 1Cu 4dxy -0.005168 -0.027653 0.088692 -0.007927 0.005246 0.054589 1Cu 1f0 -0.000023 -0.000982 0.000388 0.000207 0.000095 -0.000164 1Cu 1f+1 0.000029 -0.000424 -0.000068 -0.000149 -0.000068 0.000098 1Cu 1f-1 -0.000004 0.000400 0.001315 -0.000013 -0.000011 0.000009 1Cu 1f+2 0.000007 -0.000966 0.000082 -0.000256 -0.000117 0.000166 1Cu 1f-2 -0.000003 -0.000225 0.000623 -0.000063 -0.000030 0.000011 1Cu 1f+3 -0.000012 0.000424 0.000139 -0.000287 -0.000135 0.000182 1Cu 1f-3 -0.000012 0.000017 -0.000398 -0.000136 -0.000057 0.000042 2C 1s -0.000316 0.001879 0.001607 0.011877 0.004629 0.001089 2C 2s -0.000532 0.004128 0.003752 0.026617 0.010495 0.002449 2C 3s -0.001985 -0.008790 -0.011515 -0.069258 -0.029397 -0.007421 2C 4s 0.020138 -0.002528 0.020724 0.042173 0.027648 0.008799 2C 5s -0.175634 0.038143 -0.113125 -1.129011 -0.564829 -0.151647 2C 1pz 0.004928 -0.007856 -0.006384 -0.000594 -0.000476 0.005319 2C 1px 0.001523 -0.001224 -0.002463 0.001358 -0.002044 -0.010394 2C 1py 0.000225 -0.005852 0.000248 -0.008070 0.006487 0.000124 2C 2pz 0.002424 -0.007008 -0.005901 -0.015508 -0.005865 -0.003772 2C 2px 0.000960 -0.003180 -0.000634 -0.003820 -0.000910 -0.000448 2C 2py 0.002406 -0.002602 -0.004480 -0.010844 0.000475 -0.005120 2C 3pz -0.031331 0.031072 -0.034334 -0.009695 -0.040916 -0.027642 2C 3px -0.013157 0.018245 -0.026853 0.017821 -0.023147 0.093679 2C 3py 0.014789 -0.051852 0.040291 -0.097368 0.016071 0.032062 2C 1dz2 -0.006350 0.008171 -0.004265 0.002015 -0.006604 0.000095 2C 1dxz -0.005067 0.006587 -0.003523 0.002018 -0.005150 -0.000117 2C 1dyz 0.005241 -0.006637 0.003834 -0.003398 0.004763 -0.000806 2C 1dx2y2 -0.001813 0.002267 -0.001022 0.000943 -0.001621 -0.000460 2C 1dxy 0.002013 -0.002575 0.001574 -0.001171 0.001862 0.000830 2C 2dz2 -0.021738 0.025231 -0.014694 0.003125 -0.021753 -0.007629 2C 2dxz -0.016206 0.019196 -0.011717 0.003476 -0.017683 0.006675 2C 2dyz 0.018595 -0.022204 0.010163 -0.014119 0.013974 -0.000070 2C 2dx2y2 -0.007989 0.008080 -0.003040 0.004658 -0.002996 0.004553 2C 2dxy 0.005304 -0.006917 0.003602 -0.004583 0.005177 0.001447 2C 1f0 -0.002863 0.003176 -0.001486 0.001795 -0.002099 -0.000085 2C 1f+1 -0.000563 0.000483 -0.000130 -0.000437 -0.000623 0.000360 2C 1f-1 -0.000366 0.000817 -0.000184 0.002034 0.000253 -0.000255 2C 1f+2 -0.003035 0.003282 -0.001898 0.000872 -0.002793 0.000019 2C 1f-2 -0.000716 0.001100 -0.000271 0.002895 0.000341 0.001303 2C 1f+3 -0.000122 -0.000005 -0.000329 -0.001933 -0.000972 0.000293 2C 1f-3 0.002152 -0.002312 0.001590 0.000759 0.002656 0.000657 3C 1s -0.000072 0.001662 -0.001837 0.011962 0.004702 -0.000767 3C 2s -0.000339 0.003874 -0.004027 0.026818 0.010670 -0.001716 3C 3s 0.004232 -0.012072 0.008191 -0.070193 -0.030608 0.005467 3C 4s -0.020557 0.021819 0.003557 0.045301 0.031343 -0.005878 3C 5s 0.191577 -0.106393 -0.019828 -1.160603 -0.562723 0.095418 3C 1pz 0.000154 0.000437 0.005603 -0.007631 0.006560 0.002841 3C 1px -0.000610 -0.000849 0.002891 -0.002916 0.001879 -0.011383 3C 1py 0.004675 0.006780 -0.007453 -0.000043 0.001167 -0.000476 3C 2pz -0.001335 -0.004010 0.002404 -0.012184 0.000217 0.002853 3C 2px -0.000419 -0.003347 0.001568 -0.006343 -0.001776 0.003632 3C 2py 0.000482 0.005718 -0.007221 0.017750 0.005979 -0.004897 3C 3pz -0.017954 0.041869 0.058239 -0.097420 0.020965 -0.035348 3C 3px 0.003662 0.011317 0.006698 -0.045219 -0.005619 0.076390 3C 3py -0.026385 0.036518 0.025180 0.004517 0.037923 0.025542 3C 1dz2 -0.004522 0.002832 0.005906 -0.001791 0.004588 -0.000696 3C 1dxz -0.000487 0.000266 0.000556 -0.000488 0.000379 0.000851 3C 1dyz 0.005872 -0.004335 -0.007660 0.004001 -0.005466 -0.000253 3C 1dx2y2 -0.006595 0.004567 0.008641 -0.002709 0.006785 0.000109 3C 1dxy -0.000027 -0.000093 0.000032 0.000604 0.000259 0.000159 3C 2dz2 -0.016364 0.009573 0.018450 -0.005547 0.013007 0.000451 3C 2dxz -0.003628 0.000655 0.003414 -0.003532 -0.000194 -0.000033 3C 2dyz 0.019827 -0.011827 -0.024972 0.015916 -0.016681 0.001325 3C 2dx2y2 -0.021355 0.015455 0.024923 -0.002216 0.023869 0.001478 3C 2dxy -0.000214 0.001161 -0.000071 0.004802 0.002080 -0.010231 3C 1f0 -0.000879 0.000641 0.001186 -0.000893 0.000725 -0.000578 3C 1f+1 -0.002440 0.001812 0.002544 0.001439 0.003248 -0.000183 3C 1f-1 0.003257 -0.001741 -0.003730 0.002574 -0.002345 0.000311 3C 1f+2 -0.000139 -0.000047 0.000629 -0.003002 -0.000910 0.001172 3C 1f-2 0.001972 -0.001261 -0.002165 0.000732 -0.001834 -0.000565 3C 1f+3 0.000425 -0.000018 -0.000705 0.001709 0.000253 -0.000136 3C 1f-3 -0.000920 0.000355 0.000798 0.000644 0.001010 0.000412 4C 1s 0.000447 -0.001489 -0.001585 -0.003517 -0.001279 -0.000529 4C 2s 0.000952 -0.003542 -0.003871 -0.008109 -0.002956 -0.001256 4C 3s -0.000209 0.014115 0.019548 0.041472 0.021553 0.005097 4C 4s -0.010618 -0.047616 -0.076511 -0.173284 -0.102632 -0.014919 4C 5s 0.094662 0.063585 0.219202 -0.045921 -0.027304 0.057020 4C 1pz -0.098352 0.124095 -0.060518 0.050913 -0.081389 -0.006470 4C 1px -0.064520 0.080513 -0.041357 0.027309 -0.056917 0.034588 4C 1py 0.165692 -0.205748 0.110469 -0.054360 0.153791 0.005698 4C 2pz -0.097820 0.120408 -0.079148 0.019325 -0.105819 0.015891 4C 2px -0.065079 0.084728 -0.044654 0.020725 -0.063368 -0.054948 4C 2py 0.170779 -0.220429 0.109894 -0.078847 0.145468 -0.013951 4C 3pz -0.154883 0.204959 0.030779 -0.296798 -0.288416 0.105367 4C 3px -0.077190 0.109331 -0.003994 -0.024201 -0.091919 -0.323260 4C 3py 0.140602 -0.153912 0.161478 -0.291494 0.055420 -0.085581 4C 1dz2 0.004079 -0.005174 0.001491 -0.003081 0.003637 0.000706 4C 1dxz 0.001768 -0.001946 0.000884 0.000256 0.002283 -0.001169 4C 1dyz -0.002066 0.001096 -0.002849 -0.002606 -0.003386 -0.000063 4C 1dx2y2 0.003258 -0.003749 0.001996 -0.004119 0.002101 -0.000628 4C 1dxy 0.000452 -0.000956 -0.000191 -0.002370 -0.000374 -0.001743 4C 2dz2 0.003842 -0.010457 0.007291 0.001634 0.010837 0.009709 4C 2dxz 0.001729 -0.004467 0.004329 0.016052 0.014532 -0.008236 4C 2dyz -0.000317 0.003799 -0.000556 -0.016009 -0.010449 0.001358 4C 2dx2y2 0.002634 -0.009169 0.002580 -0.027578 -0.011414 -0.005226 4C 2dxy 0.000911 -0.001779 0.000667 -0.018938 -0.009531 -0.007715 4C 1f0 0.000273 0.000498 0.000423 0.002040 0.000707 0.000375 4C 1f+1 -0.000245 0.001489 0.000777 0.004384 0.001578 -0.000173 4C 1f-1 0.000223 0.000010 0.000488 0.001081 0.000788 0.000981 4C 1f+2 0.000600 -0.001339 -0.000833 -0.003442 -0.001605 0.000763 4C 1f-2 0.000988 -0.001374 0.000800 -0.000234 0.001349 -0.001723 4C 1f+3 -0.001155 0.001683 -0.001038 0.000147 -0.001767 0.000719 4C 1f-3 0.000915 -0.001016 0.001799 0.002735 0.003456 0.001560 5C 1s -0.000147 -0.001614 0.001427 -0.003483 -0.001252 0.000211 5C 2s -0.000317 -0.003925 0.003423 -0.008019 -0.002875 0.000524 5C 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0.000654 -0.003071 0.000446 6C 1dxy 0.000279 -0.000652 0.000910 0.001280 0.000004 -0.001547 6C 2dz2 0.002845 0.004641 0.011360 0.023061 0.005169 -0.000255 6C 2dxz 0.000502 0.002248 0.005509 0.015828 0.006654 0.007555 6C 2dyz -0.000609 -0.000625 -0.003442 0.021393 0.014691 0.003757 6C 2dx2y2 0.004707 0.007905 0.008184 -0.018565 -0.019584 0.001238 6C 2dxy 0.001040 0.000918 -0.000116 -0.005427 -0.004271 -0.012473 6C 1f0 0.000441 0.000625 0.000515 -0.001047 -0.001460 -0.001005 6C 1f+1 0.001047 0.001751 0.001345 -0.001633 -0.003063 0.000677 6C 1f-1 0.001010 0.000316 0.001105 0.000482 -0.000474 -0.000848 6C 1f+2 -0.001036 -0.000992 -0.001450 0.000182 0.001820 -0.000145 6C 1f-2 0.000124 -0.000795 0.000776 0.003008 0.001749 0.002170 6C 1f+3 0.000140 0.001147 -0.000784 -0.003536 -0.001892 0.000026 6C 1f-3 0.000335 -0.000513 0.001798 0.004215 0.001094 -0.000408 7C 1s 0.000435 0.001490 0.001591 -0.003513 -0.001288 0.000276 7C 2s 0.000922 0.003544 0.003882 -0.008099 -0.002980 0.000677 7C 3s 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0.002026 0.000399 7C 1dxy 0.000546 0.001059 0.000057 -0.002422 -0.000275 0.001660 7C 2dz2 0.003929 0.010530 -0.007208 0.001580 0.010935 -0.009538 7C 2dxz 0.001536 0.004361 -0.004282 0.015876 0.014391 0.009084 7C 2dyz -0.000406 -0.003830 0.000583 -0.015840 -0.010414 -0.002184 7C 2dx2y2 0.002423 0.009137 -0.002619 -0.027537 -0.011489 0.004253 7C 2dxy 0.001041 0.001888 -0.000656 -0.019250 -0.009665 0.007133 7C 1f0 -0.000284 0.000474 0.000399 -0.001975 -0.000701 0.000339 7C 1f+1 0.000251 0.001536 0.000791 -0.004439 -0.001583 -0.000275 7C 1f-1 -0.000206 0.000029 0.000478 -0.001094 -0.000787 0.000963 7C 1f+2 -0.000593 -0.001332 -0.000812 0.003382 0.001590 0.000842 7C 1f-2 -0.001007 -0.001386 0.000826 0.000232 -0.001358 -0.001752 7C 1f+3 0.001112 0.001680 -0.000993 -0.000193 0.001735 0.000752 7C 1f-3 -0.000925 -0.001004 0.001796 -0.002750 -0.003481 0.001474 8C 1s -0.000069 -0.001636 0.001824 0.011944 0.004677 0.001026 8C 2s -0.000332 -0.003816 0.003997 0.026778 0.010613 0.002304 8C 3s 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0.006841 -0.000027 8C 1dxy -0.000130 -0.000004 -0.000136 0.000563 0.000350 -0.000147 8C 2dz2 -0.016103 -0.009500 -0.018192 -0.005497 0.012864 -0.000191 8C 2dxz -0.003856 -0.000920 -0.003727 -0.003583 0.000147 0.000130 8C 2dyz 0.019722 0.011988 0.024932 0.015980 -0.016804 -0.001295 8C 2dx2y2 -0.021240 -0.015653 -0.024955 -0.002327 0.024083 -0.001174 8C 2dxy -0.000482 -0.001316 -0.000311 0.004555 0.002230 0.010355 8C 1f0 0.000909 0.000682 0.001218 0.000856 -0.000780 -0.000570 8C 1f+1 0.002403 0.001805 0.002524 -0.001395 -0.003221 -0.000276 8C 1f-1 -0.003264 -0.001784 -0.003748 -0.002623 0.002363 0.000297 8C 1f+2 0.000113 -0.000056 0.000612 0.003021 0.000910 0.001295 8C 1f-2 -0.001930 -0.001257 -0.002128 -0.000652 0.001857 -0.000522 8C 1f+3 -0.000395 -0.000008 -0.000663 -0.001658 -0.000257 -0.000185 8C 1f-3 0.000910 0.000350 0.000796 -0.000668 -0.001023 0.000364 9C 1s -0.000294 -0.001864 -0.001627 0.011875 0.004663 -0.000897 9C 2s -0.000488 -0.004099 -0.003795 0.026617 0.010569 -0.001997 9C 3s -0.002005 0.008806 0.011596 -0.069360 -0.029578 0.005752 9C 4s 0.019694 0.002081 -0.020646 0.042713 0.027731 -0.004653 9C 5s -0.172929 -0.035385 0.111916 -1.132758 -0.567263 0.111898 9C 1pz -0.004705 -0.007742 -0.006482 0.000663 0.000588 0.004399 9C 1px -0.001748 -0.001477 -0.002358 -0.001517 0.001968 -0.010673 9C 1py -0.000255 -0.005914 0.000200 0.007960 -0.006549 -0.000190 9C 2pz -0.002211 -0.006774 -0.006055 0.015412 0.006247 -0.005004 9C 2px -0.000917 -0.003225 -0.000433 0.004268 0.000743 -0.000773 9C 2py -0.002401 -0.002721 -0.004400 0.010978 -0.000570 -0.005700 9C 3pz 0.032075 0.031424 -0.033855 0.013446 0.042868 -0.028188 9C 3px 0.010355 0.015542 -0.026417 -0.025311 0.018631 0.091502 9C 3py -0.015902 -0.053185 0.040159 0.095344 -0.017542 0.034994 9C 1dz2 -0.006183 -0.008044 0.004110 0.001995 -0.006491 -0.000196 9C 1dxz -0.005181 -0.006758 0.003622 0.002087 -0.005300 0.000007 9C 1dyz 0.005027 0.006406 -0.003677 -0.003349 0.004587 0.000861 9C 1dx2y2 -0.002075 -0.002639 0.001191 0.001048 -0.001905 0.000484 9C 1dxy 0.002271 0.002969 -0.001710 -0.001278 0.002154 -0.000747 9C 2dz2 -0.021332 -0.024955 0.014315 0.002968 -0.021594 0.007367 9C 2dxz -0.016475 -0.019678 0.011871 0.003696 -0.018074 -0.006584 9C 2dyz 0.017951 0.021533 -0.009657 -0.013964 0.013386 0.000186 9C 2dx2y2 -0.008603 -0.008992 0.003482 0.005090 -0.003677 -0.004936 9C 2dxy 0.005994 0.007952 -0.004100 -0.004968 0.006096 -0.001877 9C 1f0 0.002921 0.003290 -0.001509 -0.001879 0.002163 -0.000073 9C 1f+1 0.000526 0.000433 -0.000103 0.000431 0.000569 0.000415 9C 1f-1 0.000289 0.000730 -0.000133 -0.001908 -0.000279 -0.000320 9C 1f+2 0.002950 0.003187 -0.001850 -0.000644 0.002817 0.000025 9C 1f-2 0.000782 0.001180 -0.000313 -0.002998 -0.000322 0.001256 9C 1f+3 0.000216 0.000094 -0.000411 0.002038 0.001120 0.000268 9C 1f-3 -0.002121 -0.002311 0.001540 -0.000535 -0.002557 0.000578 10H 1s 0.013717 -0.017130 0.009398 -0.003117 0.013915 -0.004710 10H 2s 0.022374 -0.026635 0.011159 -0.030180 0.006739 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-0.094563 -0.124940 0.014647 0.140705 0.112220 31O 3px -0.008197 -0.012308 -0.033990 -0.117001 -0.037901 -0.085626 31O 3py -0.058823 -0.020187 -0.125911 -0.110853 0.039690 -0.138597 31O 1dz2 0.002125 0.001255 0.002409 0.000952 -0.001412 0.000002 31O 1dxz -0.000844 -0.000703 -0.001226 -0.000090 0.000936 -0.000028 31O 1dyz -0.000676 0.000072 -0.000858 -0.000027 0.000531 -0.000343 31O 1dx2y2 0.000772 0.000688 0.000549 -0.000001 -0.000517 -0.000260 31O 1dxy -0.000973 -0.000685 -0.001261 -0.000565 0.000611 0.000103 31O 2dz2 0.007594 0.004708 0.010525 0.001343 -0.006972 -0.001707 31O 2dxz -0.003133 -0.000215 -0.003979 -0.005807 -0.000287 -0.006896 31O 2dyz -0.001768 -0.002601 -0.002947 -0.003517 -0.000444 -0.003926 31O 2dx2y2 0.002736 0.002033 0.004599 0.003836 -0.000849 0.002842 31O 2dxy -0.003315 -0.003886 -0.001918 0.003977 0.005319 0.007709 31O 1f0 0.000111 0.000329 -0.000004 -0.000063 -0.000225 -0.000418 31O 1f+1 -0.000701 -0.000384 -0.001054 -0.000421 0.000521 -0.000106 31O 1f-1 -0.000411 -0.000081 -0.000439 -0.000192 0.000217 -0.000168 31O 1f+2 0.000264 0.000339 0.000246 0.000156 -0.000151 0.000021 31O 1f-2 0.000116 -0.000030 0.000369 0.000496 0.000130 0.000692 31O 1f+3 0.000439 0.000364 0.000530 -0.000043 -0.000491 -0.000220 31O 1f-3 -0.000180 -0.000242 -0.000205 0.000187 0.000295 0.000350 32O 1s -0.000820 0.000144 0.000092 0.014829 0.007950 -0.024314 32O 2s -0.002042 0.000367 0.000166 0.037443 0.020145 -0.060897 32O 3s 0.003985 -0.000774 0.000567 -0.081216 -0.044766 0.125401 32O 4s 0.002118 -0.000241 -0.005310 -0.006571 0.001621 0.053317 32O 5s 0.020647 -0.005733 0.020930 -0.426273 -0.247824 0.571620 32O 1pz -0.001207 0.007854 0.004618 -0.006223 -0.004400 0.012678 32O 1px -0.002482 0.003385 0.002174 0.015468 0.011428 -0.033870 32O 1py 0.000924 -0.006194 0.011284 -0.032223 -0.017903 0.058790 32O 2pz -0.000156 0.003603 0.001289 -0.010105 -0.005831 0.013895 32O 2px -0.001744 0.000834 0.001612 0.025224 0.014999 -0.035836 32O 2py 0.000625 -0.003695 0.006335 -0.031123 -0.016493 0.047691 32O 3pz -0.001739 0.035381 0.019905 0.015848 0.006379 0.007706 32O 3px -0.006842 0.022537 0.004113 -0.053352 -0.022640 -0.007187 32O 3py 0.005627 -0.017833 0.033757 -0.055372 -0.031857 0.112721 32O 1dz2 -0.000195 0.000281 0.000116 0.000502 0.000305 -0.000923 32O 1dxz -0.000147 -0.000313 -0.000148 0.000176 0.000140 -0.000407 32O 1dyz 0.000063 -0.000099 0.000151 -0.000064 -0.000030 0.000086 32O 1dx2y2 -0.000091 -0.000159 -0.000030 0.000464 0.000193 -0.000635 32O 1dxy 0.000060 0.000137 -0.000424 0.000181 0.000083 -0.000212 32O 2dz2 -0.000732 0.000737 0.000127 0.002595 0.001636 -0.004882 32O 2dxz -0.000528 -0.001151 -0.000258 0.002735 0.001630 -0.003953 32O 2dyz 0.000648 0.001521 0.000633 0.000106 0.000027 0.000020 32O 2dx2y2 -0.000754 -0.000122 -0.000413 -0.002368 -0.001204 0.000930 32O 2dxy -0.000018 0.001071 -0.000289 -0.001094 -0.000571 0.001761 32O 1f0 0.000084 0.000089 0.000043 -0.000197 -0.000079 0.000082 32O 1f+1 -0.000093 0.000083 0.000081 0.000105 0.000054 -0.000030 32O 1f-1 -0.000005 0.000020 0.000169 -0.000365 -0.000161 0.000353 32O 1f+2 -0.000044 0.000043 -0.000038 0.000210 0.000097 -0.000143 32O 1f-2 0.000013 -0.000155 0.000011 -0.000170 -0.000053 0.000153 32O 1f+3 0.000068 0.000084 -0.000139 0.000226 0.000111 -0.000233 32O 1f-3 0.000045 0.000092 -0.000088 0.000182 0.000099 -0.000176 33O 1s -0.000107 -0.001993 -0.003414 0.009499 0.004513 0.006527 33O 2s -0.000257 -0.004918 -0.008445 0.023461 0.011131 0.016293 33O 3s 0.000288 0.009462 0.016804 -0.044596 -0.021290 -0.033127 33O 4s 0.001439 0.006068 0.005474 -0.043451 -0.020263 -0.020352 33O 5s 0.001360 0.038638 0.087372 0.025873 0.036649 0.017010 33O 1pz -0.052009 -0.077837 0.017566 0.043620 -0.045512 0.011441 33O 1px -0.035893 -0.047655 0.023974 0.021891 -0.035744 -0.029433 33O 1py 0.085927 0.107157 -0.068241 -0.026360 0.098503 0.004600 33O 2pz -0.045848 -0.065958 0.011859 0.044215 -0.032894 0.004586 33O 2px -0.032647 -0.039785 0.020947 0.018262 -0.033140 -0.025355 33O 2py 0.078194 0.090568 -0.059969 -0.019328 0.087438 -0.000388 33O 3pz -0.055674 -0.124026 0.002361 0.115814 -0.024802 0.145046 33O 3px -0.033660 -0.044544 0.043244 -0.085088 -0.097859 -0.111764 33O 3py 0.075946 0.127578 -0.090704 -0.031891 0.111229 0.064151 33O 1dz2 0.001748 0.001699 -0.001276 -0.000500 0.001148 0.000409 33O 1dxz -0.000275 -0.000491 0.000335 0.000485 -0.000121 -0.000158 33O 1dyz -0.001352 -0.001704 0.000422 0.000375 -0.000943 0.000326 33O 1dx2y2 -0.000008 -0.000174 0.000296 -0.000314 -0.000323 -0.000240 33O 1dxy 0.001546 0.002017 -0.000926 -0.000677 0.001181 -0.000241 33O 2dz2 0.006044 0.008401 -0.004086 -0.001915 0.004870 0.000699 33O 2dxz -0.000065 0.002357 0.001911 -0.006301 -0.003761 -0.009176 33O 2dyz -0.004313 -0.005027 0.004745 0.001176 -0.003200 0.000334 33O 2dx2y2 -0.000323 0.000252 -0.001436 0.004441 0.002472 0.006299 33O 2dxy 0.005777 0.007350 -0.002094 -0.002021 0.004351 -0.001321 33O 1f0 0.000251 0.000210 -0.000044 -0.000192 0.000074 -0.000190 33O 1f+1 -0.000464 -0.000467 0.000594 -0.000129 -0.000541 -0.000514 33O 1f-1 -0.000196 -0.000396 -0.000140 0.000036 -0.000160 0.000198 33O 1f+2 -0.000013 -0.000236 -0.000057 0.000366 0.000137 0.000570 33O 1f-2 0.000616 0.000794 -0.000352 -0.000272 0.000436 -0.000239 33O 1f+3 -0.000046 -0.000078 -0.000088 0.000069 0.000082 0.000259 33O 1f-3 0.000463 0.000710 -0.000212 -0.000244 0.000328 -0.000078 34O 1s -0.000291 -0.003284 0.001828 0.009618 0.004608 -0.006343 34O 2s -0.000753 -0.008135 0.004472 0.023784 0.011398 -0.015836 34O 3s 0.002018 0.016421 -0.007942 -0.045464 -0.022200 0.032107 34O 4s -0.001639 0.005054 -0.009130 -0.043231 -0.019301 0.020385 34O 5s -0.000058 0.072661 -0.031423 0.018571 0.034938 -0.007316 34O 1pz -0.084610 -0.066110 -0.107518 -0.033277 0.095356 0.005092 34O 1px -0.017449 -0.020746 -0.018044 -0.001680 0.022103 -0.029252 34O 1py -0.058298 -0.025191 -0.086584 -0.051272 0.052646 0.004898 34O 2pz -0.077011 -0.058218 -0.090944 -0.024226 0.084629 0.006713 34O 2px -0.016620 -0.021275 -0.015227 0.001962 0.024501 -0.021398 34O 2py -0.051860 -0.019082 -0.073101 -0.048205 0.041676 -0.001786 34O 3pz -0.076021 -0.079555 -0.132460 -0.062983 0.096575 -0.023723 34O 3px -0.021181 -0.049201 -0.007070 0.118690 0.086782 -0.155517 34O 3py -0.056091 -0.019109 -0.118608 -0.072247 0.058418 0.087778 34O 1dz2 0.000462 0.000257 0.000199 0.000328 -0.000075 0.000156 34O 1dxz 0.002134 0.001162 0.002696 0.001007 -0.001557 -0.000299 34O 1dyz -0.000773 -0.000220 -0.000853 -0.000099 0.000550 0.000072 34O 1dx2y2 0.000913 0.000579 0.000874 0.000016 -0.000728 0.000134 34O 1dxy 0.001206 0.001138 0.001343 0.000485 -0.000884 0.000578 34O 2dz2 0.001608 0.002375 0.002972 -0.002639 -0.003382 0.004623 34O 2dxz 0.007278 0.004893 0.009125 0.001001 -0.006514 0.001056 34O 2dyz -0.001926 -0.003699 -0.001986 -0.000016 0.001473 -0.000419 34O 2dx2y2 0.003207 0.000150 0.006457 0.007437 0.000858 -0.008297 34O 2dxy 0.004277 0.003141 0.004395 -0.000321 -0.004479 0.002803 34O 1f0 -0.000509 -0.000178 -0.000776 -0.000150 0.000459 0.000001 34O 1f+1 -0.000151 0.000104 -0.000365 -0.000250 -0.000023 0.000485 34O 1f-1 0.000076 0.000109 0.000292 0.000162 -0.000124 -0.000181 34O 1f+2 0.000579 0.000512 0.000687 0.000185 -0.000492 0.000043 34O 1f-2 -0.000221 -0.000024 -0.000257 0.000029 0.000171 0.000139 34O 1f+3 -0.000357 -0.000132 -0.000494 -0.000378 0.000142 0.000349 34O 1f-3 -0.000445 -0.000598 -0.000479 0.000136 0.000536 -0.000507 35O 1s -0.000150 -0.001815 -0.003303 0.010011 0.004881 -0.007983 35O 2s -0.000354 -0.004433 -0.008154 0.024795 0.012100 -0.019932 35O 3s 0.000391 0.007923 0.015898 -0.048095 -0.023844 0.040804 35O 4s 0.001806 0.008489 0.007697 -0.040866 -0.018679 0.020329 35O 5s 0.001761 0.028250 0.078055 0.006583 0.023664 0.020119 35O 1pz -0.053693 -0.078511 0.021224 0.042226 -0.048358 0.002731 35O 1px -0.033102 -0.045815 0.015782 0.021709 -0.030774 -0.030663 35O 1py 0.087051 0.108606 -0.069601 -0.028399 0.098823 -0.006464 35O 2pz -0.047051 -0.066236 0.015420 0.042013 -0.037088 0.006903 35O 2px -0.029228 -0.039703 0.011523 0.020525 -0.022778 -0.026051 35O 2py 0.079252 0.091457 -0.061888 -0.018798 0.089487 -0.003353 35O 3pz -0.056873 -0.102306 0.022895 0.038861 -0.064132 -0.078659 35O 3px -0.033910 -0.071179 0.009438 0.161013 0.032270 -0.153459 35O 3py 0.076690 0.125302 -0.088690 0.011540 0.135149 -0.105121 35O 1dz2 0.000834 0.000706 -0.000408 -0.000208 0.000512 0.000025 35O 1dxz 0.001338 0.001382 -0.001049 -0.000305 0.000950 -0.000269 35O 1dyz 0.000003 0.000034 -0.000416 -0.000161 0.000067 -0.000260 35O 1dx2y2 0.001872 0.002186 -0.001038 -0.000927 0.001201 0.000060 35O 1dxy -0.001263 -0.001735 0.000628 0.000205 -0.001122 -0.000259 35O 2dz2 0.003068 0.006104 -0.000861 -0.005040 0.000216 0.006028 35O 2dxz 0.004576 0.005505 -0.003886 -0.001414 0.003758 -0.000635 35O 2dyz 0.000292 0.000284 0.001989 -0.000311 0.000359 0.000386 35O 2dx2y2 0.006499 0.008205 -0.005265 0.003403 0.008470 -0.006189 35O 2dxy -0.004782 -0.005833 0.001969 0.005905 -0.000844 -0.007285 35O 1f0 -0.000443 -0.000645 0.000472 0.000041 -0.000526 0.000205 35O 1f+1 0.000024 0.000068 0.000150 -0.000294 -0.000154 0.000380 35O 1f-1 0.000209 0.000207 -0.000268 -0.000246 0.000067 0.000213 35O 1f+2 0.000285 0.000238 -0.000152 0.000116 0.000272 -0.000100 35O 1f-2 0.000127 0.000014 -0.000257 0.000090 0.000139 -0.000341 35O 1f+3 -0.000881 -0.001175 0.000535 0.000194 -0.000812 0.000029 35O 1f-3 0.000272 0.000546 0.000083 -0.000469 -0.000051 0.000733 108 109 110 111 112 113 0.03901 0.05530 0.05618 0.06111 0.07305 0.10604 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.007785 0.000075 0.000372 0.010969 0.000225 -0.000096 0Cu 2s -0.024427 -0.000240 -0.001157 -0.035256 -0.000744 0.000354 0Cu 3s 0.060714 0.000582 0.002925 0.084171 0.001688 -0.000653 0Cu 4s 0.070039 0.000742 0.003488 0.109834 0.002489 -0.001446 0Cu 5s -0.378471 -0.008499 0.014752 -0.825133 -0.013053 0.038457 0Cu 6s 0.055981 0.048514 -0.511161 0.514113 -0.001269 -0.079427 0Cu 1pz -0.010845 -0.003823 -0.000736 -0.007550 0.000017 -0.000150 0Cu 1px 0.033946 -0.001272 -0.000284 0.023631 0.000209 0.000063 0Cu 1py 0.007172 0.000860 -0.004264 0.004756 0.000073 -0.000572 0Cu 2pz 0.030495 0.010490 0.002148 0.021254 0.000006 0.000704 0Cu 2px -0.095562 0.003538 0.000802 -0.066473 -0.000585 -0.000118 0Cu 2py -0.020379 -0.002478 0.011816 -0.013242 -0.000186 0.001773 0Cu 3pz 0.004488 0.004906 -0.000426 0.003134 -0.000491 -0.001852 0Cu 3px -0.013091 0.001172 0.000214 -0.010483 -0.000090 -0.000276 0Cu 3py -0.000939 0.000098 0.004352 -0.003549 -0.000233 -0.001402 0Cu 1dz2 -0.039673 0.000346 0.000754 -0.045152 -0.008638 -0.000003 0Cu 1dxz -0.054094 -0.001734 -0.001483 -0.060336 -0.001463 -0.000530 0Cu 1dyz -0.010069 -0.001943 0.000209 -0.011666 -0.017883 0.000312 0Cu 1dx2y2 0.080224 -0.000686 0.000439 0.090114 -0.002380 -0.000687 0Cu 1dxy 0.030506 0.000848 -0.001469 0.039407 -0.006781 0.001430 0Cu 2dz2 -0.020623 0.002487 0.001263 -0.023219 -0.004444 0.000407 0Cu 2dxz -0.027886 -0.004185 -0.002366 -0.031176 -0.000803 -0.001429 0Cu 2dyz -0.005392 -0.001854 0.001326 -0.005846 -0.009726 -0.001027 0Cu 2dx2y2 0.041399 -0.002178 0.001575 0.046513 -0.001236 -0.001115 0Cu 2dxy 0.016332 0.001600 -0.005097 0.020116 -0.003677 0.000451 0Cu 3dz2 -0.007750 -0.015710 -0.005053 -0.011168 -0.001617 -0.002408 0Cu 3dxz -0.011974 0.021090 0.008937 -0.014580 -0.000046 0.007534 0Cu 3dyz -0.001355 0.002916 -0.007875 -0.003393 -0.003007 0.011145 0Cu 3dx2y2 0.017360 0.010895 -0.007808 0.021661 -0.000129 0.005778 0Cu 3dxy 0.004526 -0.007409 0.027092 0.010154 -0.000973 0.002945 0Cu 4pz -0.085713 -0.089564 0.000577 -0.064030 0.011797 0.032493 0Cu 4px 0.259035 -0.026612 0.013645 0.218660 0.003792 0.002112 0Cu 4py 0.039421 -0.000492 -0.085025 0.061393 0.001652 0.019589 0Cu 4dz2 0.013329 0.025523 0.019442 -0.030580 0.120251 -0.030641 0Cu 4dxz 0.039340 -0.104333 0.006159 -0.060278 -0.010446 -0.029374 0Cu 4dyz -0.006087 -0.150362 0.017801 -0.005672 0.417656 -0.189613 0Cu 4dx2y2 -0.063805 -0.045067 -0.024930 0.092772 0.041430 -0.027034 0Cu 4dxy 0.038090 -0.028786 -0.162375 -0.027488 0.149611 -0.090404 0Cu 1f0 0.000230 0.000051 0.000062 0.000394 0.000018 -0.000098 0Cu 1f+1 -0.000202 0.000149 0.000040 -0.000321 -0.000043 -0.000048 0Cu 1f-1 -0.000044 0.000055 0.000091 -0.000061 -0.000007 -0.000031 0Cu 1f+2 -0.000288 -0.000141 -0.000080 -0.000486 -0.000003 -0.000040 0Cu 1f-2 -0.000172 -0.000078 0.000111 -0.000177 -0.000007 0.000036 0Cu 1f+3 -0.000356 0.000098 -0.000129 -0.000556 -0.000001 0.000005 0Cu 1f-3 -0.000331 -0.000018 0.000174 -0.000340 0.000007 -0.000024 1Cu 1s 0.008407 0.000040 -0.000565 0.011900 0.000242 0.000109 1Cu 2s -0.026144 -0.000125 0.001751 -0.037877 -0.000813 -0.000258 1Cu 3s 0.066003 0.000307 -0.004452 0.091989 0.001804 0.000999 1Cu 4s 0.073263 0.000356 -0.005206 0.115729 0.002834 0.000176 1Cu 5s -0.413010 0.000308 -0.002608 -0.879842 -0.014141 0.026713 1Cu 6s 0.133823 -0.041754 0.503928 0.592017 -0.010390 -0.067866 1Cu 1pz 0.010817 -0.003837 -0.000894 0.007473 -0.000029 0.000103 1Cu 1px -0.033819 -0.001592 0.000040 -0.023255 -0.000196 0.000188 1Cu 1py -0.007141 0.000807 -0.004315 -0.004768 -0.000078 0.000577 1Cu 2pz -0.030450 0.010590 0.002611 -0.021051 0.000033 -0.000580 1Cu 2px 0.095308 0.004463 -0.000116 0.065473 0.000554 -0.000605 1Cu 2py 0.020321 -0.002339 0.012028 0.013287 0.000197 -0.001794 1Cu 3pz -0.004357 0.004544 -0.000494 -0.003131 0.000462 0.001894 1Cu 3px 0.012659 0.001159 0.000111 0.010205 0.000040 0.000302 1Cu 3py 0.000788 0.000177 0.003966 0.003564 0.000266 0.001470 1Cu 1dz2 -0.035664 -0.000851 -0.000014 -0.041385 -0.005947 0.000131 1Cu 1dxz -0.048760 0.000975 0.002254 -0.054947 -0.001740 -0.000588 1Cu 1dyz -0.008907 0.001317 0.000025 -0.011058 -0.011104 0.000233 1Cu 1dx2y2 0.072167 0.001443 -0.001628 0.082076 -0.001540 -0.000595 1Cu 1dxy 0.027354 -0.000523 0.000716 0.035870 -0.004206 0.001187 1Cu 2dz2 -0.018415 -0.002754 -0.000847 -0.021151 -0.002772 0.000400 1Cu 2dxz -0.024958 0.003762 0.002744 -0.028279 -0.000953 -0.001545 1Cu 2dyz -0.004773 0.001491 -0.001181 -0.005505 -0.005502 -0.001121 1Cu 2dx2y2 0.036986 0.002564 -0.002207 0.042154 -0.000715 -0.001131 1Cu 2dxy 0.014553 -0.001464 0.004695 0.018266 -0.002046 0.000194 1Cu 3dz2 -0.006252 0.015556 0.005133 -0.010291 -0.000691 -0.001960 1Cu 3dxz -0.009869 -0.021058 -0.008602 -0.012738 -0.000333 0.008157 1Cu 3dyz -0.000790 -0.003187 0.007784 -0.003525 -0.000417 0.011622 1Cu 3dx2y2 0.014180 -0.010788 0.007478 0.019150 0.000331 0.006178 1Cu 3dxy 0.003733 0.007579 -0.027283 0.008407 -0.000049 0.003664 1Cu 4pz 0.085185 -0.086672 0.001369 0.064604 -0.011674 -0.031667 1Cu 4px -0.257235 -0.028540 0.016351 -0.215417 -0.003119 -0.000237 1Cu 4py -0.038305 -0.000326 -0.082596 -0.061961 -0.002147 -0.020452 1Cu 4dz2 0.016772 -0.026318 -0.017963 -0.025612 0.120067 -0.035338 1Cu 4dxz 0.042076 0.103905 -0.006656 -0.059560 -0.010832 -0.032768 1Cu 4dyz -0.004409 0.151183 -0.014334 -0.003027 0.415949 -0.199503 1Cu 4dx2y2 -0.066665 0.045271 0.023851 0.090130 0.043743 -0.032561 1Cu 4dxy 0.033936 0.027763 0.164903 -0.026679 0.151378 -0.097788 1Cu 1f0 -0.000227 0.000038 0.000079 -0.000387 -0.000014 0.000097 1Cu 1f+1 0.000198 0.000151 0.000037 0.000316 0.000039 0.000058 1Cu 1f-1 0.000043 0.000069 0.000107 0.000064 0.000014 0.000029 1Cu 1f+2 0.000288 -0.000152 -0.000083 0.000489 0.000007 0.000062 1Cu 1f-2 0.000167 -0.000076 0.000121 0.000176 -0.000006 -0.000040 1Cu 1f+3 0.000354 0.000112 -0.000142 0.000551 0.000002 -0.000009 1Cu 1f-3 0.000330 -0.000016 0.000167 0.000342 0.000002 0.000025 2C 1s -0.010805 0.019804 0.022548 0.008719 0.023249 -0.003598 2C 2s -0.024106 0.044765 0.050469 0.019643 0.052237 -0.008024 2C 3s 0.055763 -0.126294 -0.126977 -0.066537 -0.138642 0.019134 2C 4s 0.001818 0.131741 0.053737 0.136184 0.107960 -0.012446 2C 5s 0.961072 -2.541222 -2.831087 -1.941190 -3.688008 0.773443 2C 1pz 0.003419 0.042513 0.031012 0.047395 0.052787 -0.001950 2C 1px -0.002016 0.013354 0.009918 0.022079 0.007975 -0.041125 2C 1py 0.002815 -0.001335 0.022473 0.007575 0.026187 0.006206 2C 2pz 0.026895 -0.033030 -0.060591 0.015768 -0.035517 0.001578 2C 2px 0.011147 -0.008352 -0.007553 -0.002189 -0.004063 -0.007680 2C 2py 0.010255 -0.015546 -0.045216 0.013682 -0.033590 -0.004493 2C 3pz 0.030125 0.049284 -0.034921 0.019123 -0.235917 0.192880 2C 3px -0.036308 0.030215 0.011201 0.143622 -0.067073 -0.234782 2C 3py 0.059124 -0.148023 -0.121512 -0.285337 -0.194416 0.176059 2C 1dz2 0.000478 -0.001439 -0.001329 -0.000533 -0.000188 -0.001684 2C 1dxz 0.000134 -0.000259 0.000072 0.001124 -0.000115 -0.000427 2C 1dyz 0.000907 -0.001689 -0.002707 -0.002388 -0.000383 -0.000099 2C 1dx2y2 0.000090 0.000102 -0.000080 -0.002081 0.000374 0.001660 2C 1dxy 0.000096 -0.000461 -0.001034 -0.001363 -0.000249 -0.000702 2C 2dz2 0.007526 -0.019466 -0.037484 -0.011580 -0.038162 0.003481 2C 2dxz 0.003263 -0.002044 -0.023511 -0.002766 -0.019099 -0.014172 2C 2dyz 0.009949 -0.041032 -0.037774 -0.017766 -0.050303 0.021299 2C 2dx2y2 -0.003635 -0.000140 0.016455 -0.001768 0.016148 0.014238 2C 2dxy -0.001615 -0.019332 -0.003593 -0.001596 -0.014140 -0.017808 2C 1f0 -0.000307 0.001486 0.001435 0.000747 0.001626 0.001754 2C 1f+1 0.000306 -0.002679 -0.000666 -0.000391 -0.002297 -0.000361 2C 1f-1 -0.001126 0.003216 0.001429 0.002765 0.002098 -0.001803 2C 1f+2 -0.000182 0.000438 -0.000390 -0.000321 0.000166 -0.002406 2C 1f-2 -0.001928 0.006483 0.005475 0.003914 0.006716 -0.000742 2C 1f+3 0.001907 -0.005441 -0.006602 -0.003652 -0.006833 0.001763 2C 1f-3 -0.001272 0.003751 0.005738 0.002808 0.005467 0.001154 3C 1s -0.011022 0.022601 -0.020353 0.009294 -0.022608 0.004433 3C 2s -0.024571 0.050618 -0.046018 0.020928 -0.050784 0.009847 3C 3s 0.057185 -0.128940 0.130197 -0.069816 0.134604 -0.022434 3C 4s -0.000762 0.064825 -0.139755 0.138311 -0.105192 0.012736 3C 5s 1.004554 -2.890377 2.664996 -2.052549 3.608449 -0.966589 3C 1pz 0.001722 0.020833 0.002167 0.007494 -0.022960 0.010771 3C 1px 0.003929 0.009867 -0.001223 0.003245 -0.018564 -0.060806 3C 1py -0.001400 -0.033046 0.046223 -0.054051 0.048616 -0.024381 3C 2pz 0.008791 -0.043897 0.013749 0.010041 0.032348 -0.004990 3C 2px 0.005455 -0.026893 0.012555 0.007784 0.020220 0.007528 3C 2py -0.028940 0.059656 -0.033808 -0.011494 -0.034615 0.002582 3C 3pz 0.055529 -0.117532 0.171547 -0.262245 0.176846 -0.028886 3C 3px 0.045439 -0.053613 0.062322 -0.180034 0.072974 -0.611459 3C 3py -0.022114 0.041698 0.031910 -0.063597 -0.279446 0.096891 3C 1dz2 -0.000465 0.001041 -0.000833 0.002293 0.000295 0.002994 3C 1dxz 0.000081 -0.000315 0.000085 0.000737 0.000083 -0.003095 3C 1dyz -0.000514 0.002513 -0.001355 0.002452 0.000145 -0.001223 3C 1dx2y2 -0.000657 0.000410 -0.000700 -0.000930 -0.000134 -0.003623 3C 1dxy -0.000301 0.001373 -0.000945 0.000465 -0.000215 -0.001891 3C 2dz2 -0.002860 0.010058 -0.014020 0.009459 -0.010778 0.028593 3C 2dxz 0.006238 -0.019572 0.004184 -0.006557 0.015933 -0.029601 3C 2dyz -0.007611 0.032052 -0.043943 0.016586 -0.046489 0.011805 3C 2dx2y2 -0.008061 0.043656 -0.012647 0.008962 -0.040011 -0.017762 3C 2dxy -0.006237 0.025148 -0.020595 0.010696 -0.029766 0.007609 3C 1f0 0.000286 0.001500 0.000698 -0.000595 -0.000954 -0.002965 3C 1f+1 -0.002220 0.008150 -0.005887 0.004401 -0.007549 0.001713 3C 1f-1 -0.001183 0.003443 -0.003468 0.002079 -0.003645 0.002285 3C 1f+2 0.002097 -0.005180 0.006717 -0.004424 0.006127 -0.001213 3C 1f-2 -0.000063 0.000478 -0.001318 -0.000173 -0.001382 -0.000059 3C 1f+3 -0.000776 0.003041 -0.002637 0.001981 -0.002978 -0.004067 3C 1f-3 -0.000823 0.001973 -0.003463 0.001297 -0.003318 0.000266 4C 1s -0.005224 -0.002531 -0.002490 0.000076 -0.003009 0.000066 4C 2s -0.011414 -0.006137 -0.006028 -0.000585 -0.006853 0.000071 4C 3s 0.029484 0.013179 0.011065 0.017381 0.017559 0.000780 4C 4s 0.037445 -0.027940 -0.019519 -0.093789 -0.029286 0.013994 4C 5s -0.582615 1.066510 1.314868 0.728425 0.888171 -0.063978 4C 1pz 0.020730 0.000847 -0.000893 -0.002229 -0.001719 0.010676 4C 1px 0.004991 -0.000975 -0.007596 -0.007024 0.000254 0.011596 4C 1py 0.009632 0.006226 0.012844 0.024771 -0.005901 0.003079 4C 2pz 0.002997 -0.012780 -0.062560 -0.005944 -0.063110 0.008470 4C 2px 0.012560 0.015094 0.019934 -0.013643 -0.005753 0.035380 4C 2py 0.000252 -0.017154 0.008874 0.015556 -0.047997 0.018773 4C 3pz 0.085091 -0.283448 -0.310834 -0.464736 -0.946907 0.335205 4C 3px 0.052397 -0.005567 0.039873 -0.143069 -0.136607 0.432101 4C 3py 0.062969 0.005687 -0.264697 -0.206362 -0.618254 0.304315 4C 1dz2 0.003064 0.000055 -0.003226 0.002555 -0.000265 -0.000413 4C 1dxz 0.001803 0.003132 0.001860 0.003534 0.001920 0.001473 4C 1dyz 0.004495 -0.005384 -0.004912 0.001193 -0.001695 0.000005 4C 1dx2y2 -0.001444 -0.003115 -0.005591 -0.006814 -0.003083 0.000527 4C 1dxy 0.000900 -0.003274 -0.003594 -0.002672 -0.001869 -0.000424 4C 2dz2 0.000814 0.005657 0.026240 0.001526 0.024651 -0.009777 4C 2dxz 0.011953 0.004846 0.029572 0.000677 0.025781 0.017332 4C 2dyz -0.004137 0.020789 0.023124 -0.010726 0.018240 0.004696 4C 2dx2y2 -0.013839 -0.013326 -0.015533 -0.003410 -0.035603 0.002784 4C 2dxy -0.002191 0.004622 0.004781 -0.011275 -0.008413 0.020898 4C 1f0 -0.000249 0.000674 0.000529 0.000216 0.000912 -0.001059 4C 1f+1 -0.000321 0.000554 0.001563 0.000030 0.002255 0.000729 4C 1f-1 -0.000478 0.000262 -0.001000 0.000140 -0.000607 -0.000118 4C 1f+2 0.000083 -0.000028 -0.001540 0.000831 -0.001400 -0.000305 4C 1f-2 0.000165 0.001243 -0.000205 0.000133 -0.000100 0.001063 4C 1f+3 -0.000001 -0.001046 -0.000254 -0.000061 -0.000408 0.000857 4C 1f-3 -0.000566 0.001091 -0.000249 -0.000183 0.002008 -0.000672 5C 1s -0.005014 -0.002710 0.002552 -0.000170 0.003394 -0.000427 5C 2s -0.010960 -0.006461 0.006191 -0.001110 0.007648 -0.000929 5C 3s 0.029156 0.009963 -0.012420 0.019237 -0.018345 -0.001367 5C 4s 0.031862 -0.005105 0.023537 -0.098414 0.019772 -0.002094 5C 5s -0.593791 1.341025 -1.156428 0.741078 -0.858669 0.240251 5C 1pz 0.003680 0.011263 -0.003260 0.026110 0.007607 -0.005868 5C 1px 0.004346 0.002839 -0.004724 0.007665 0.003812 -0.004317 5C 1py -0.024078 0.001990 -0.002035 0.005273 -0.001267 0.014847 5C 2pz -0.000215 0.006530 0.014429 0.006616 0.046298 -0.029823 5C 2px -0.015308 -0.030723 0.038349 0.015790 0.038350 0.027422 5C 2py -0.010589 0.047859 -0.004726 0.017610 -0.062915 0.031808 5C 3pz 0.057435 -0.232885 -0.013776 -0.201199 0.540708 -0.344922 5C 3px 0.007105 -0.214779 0.115297 -0.094014 0.415890 0.122317 5C 3py -0.121683 0.267293 -0.289411 0.529103 -0.909343 0.535822 5C 1dz2 -0.000593 0.006166 -0.002960 0.003656 -0.002330 -0.000509 5C 1dxz 0.001584 0.002631 -0.001378 0.004783 -0.001483 0.000815 5C 1dyz -0.004012 0.005568 -0.006285 0.000716 -0.002205 0.000676 5C 1dx2y2 -0.003050 -0.001001 0.003221 -0.005629 0.001844 0.001535 5C 1dxy -0.002537 0.001618 -0.001185 -0.002938 -0.000133 -0.001939 5C 2dz2 0.011009 -0.003490 -0.006307 0.003051 -0.013986 -0.013394 5C 2dxz 0.005592 0.014023 -0.006302 0.005909 -0.025908 0.022411 5C 2dyz 0.003656 -0.018703 0.022308 0.015818 0.010247 0.016366 5C 2dx2y2 -0.013704 -0.038571 0.011512 -0.004505 0.042103 0.017338 5C 2dxy 0.004061 -0.020084 0.006799 -0.007040 0.021684 -0.020844 5C 1f0 -0.000371 0.000487 -0.000113 0.000399 -0.001514 0.000682 5C 1f+1 -0.000063 0.000407 -0.001533 -0.000219 -0.001792 -0.000090 5C 1f-1 -0.000203 -0.000566 -0.000824 0.000808 0.000028 0.001216 5C 1f+2 0.000424 0.000889 0.000943 -0.000312 -0.000396 0.000204 5C 1f-2 0.000709 -0.000068 -0.000555 -0.000023 0.001045 -0.000767 5C 1f+3 -0.000372 0.000758 -0.001017 -0.000065 -0.001588 -0.001591 5C 1f-3 0.000180 -0.001551 0.000170 0.000052 0.002095 0.000334 6C 1s -0.004995 0.002687 -0.002559 -0.000237 0.003384 -0.000489 6C 2s -0.010916 0.006406 -0.006193 -0.001270 0.007627 -0.001075 6C 3s 0.029048 -0.009795 0.012006 0.019242 -0.018304 -0.000445 6C 4s 0.032135 0.005024 -0.020705 -0.096771 0.019664 -0.003858 6C 5s -0.595854 -1.336481 1.141465 0.777901 -0.858216 0.228869 6C 1pz -0.003447 0.010848 -0.002702 -0.026058 -0.008044 0.006453 6C 1px -0.005277 0.003104 -0.004945 -0.008126 -0.002512 0.005022 6C 1py 0.023740 0.001992 -0.001906 -0.005539 0.001474 -0.013284 6C 2pz -0.000842 0.006125 0.014577 -0.007115 -0.046624 0.029774 6C 2px 0.018035 -0.030718 0.038104 -0.013117 -0.036926 -0.022911 6C 2py 0.011238 0.047539 -0.004239 -0.017577 0.062870 -0.029127 6C 3pz -0.059085 -0.232050 -0.017806 0.200130 -0.544084 0.329088 6C 3px 0.005677 -0.212237 0.110802 0.108250 -0.409072 -0.109229 6C 3py 0.121861 0.263619 -0.276503 -0.534591 0.910071 -0.517625 6C 1dz2 -0.000529 -0.006147 0.002902 0.003824 -0.002388 -0.000515 6C 1dxz 0.001507 -0.002565 0.001276 0.004741 -0.001401 0.000781 6C 1dyz -0.004130 -0.005555 0.006250 0.000798 -0.002127 0.000622 6C 1dx2y2 -0.003146 0.000975 -0.003131 -0.005761 0.001934 0.001519 6C 1dxy -0.002390 -0.001662 0.001234 -0.002773 -0.000262 -0.001919 6C 2dz2 0.011115 0.003248 0.006111 0.003104 -0.014078 -0.012461 6C 2dxz 0.005074 -0.013642 0.006204 0.005639 -0.025570 0.022076 6C 2dyz 0.003543 0.018955 -0.022689 0.014890 0.010358 0.015144 6C 2dx2y2 -0.014060 0.038650 -0.011464 -0.005063 0.042247 0.016276 6C 2dxy 0.004866 0.020114 -0.006464 -0.006748 0.021335 -0.019801 6C 1f0 0.000411 0.000487 -0.000095 -0.000364 0.001514 -0.000599 6C 1f+1 0.000004 0.000409 -0.001532 0.000176 0.001790 0.000018 6C 1f-1 0.000272 -0.000573 -0.000821 -0.000775 -0.000047 -0.001162 6C 1f+2 -0.000374 0.000909 0.000925 0.000337 0.000383 -0.000226 6C 1f-2 -0.000851 -0.000056 -0.000553 -0.000095 -0.001013 0.000743 6C 1f+3 0.000389 0.000814 -0.001011 0.000058 0.001595 0.001436 6C 1f-3 -0.000102 -0.001528 0.000140 -0.000015 -0.002099 -0.000264 7C 1s -0.005249 0.002524 0.002479 0.000075 -0.003001 0.000054 7C 2s -0.011474 0.006121 0.006015 -0.000583 -0.006835 0.000046 7C 3s 0.029780 -0.013112 -0.011074 0.017321 0.017585 0.002530 7C 4s 0.035976 0.027849 0.020294 -0.093399 -0.029463 0.006105 7C 5s -0.574587 -1.066231 -1.336667 0.712185 0.886800 -0.100042 7C 1pz -0.020443 0.000824 -0.001040 0.001899 0.002047 -0.013945 7C 1px -0.006191 -0.000399 -0.007167 0.006105 -0.001522 -0.011462 7C 1py -0.009951 0.005883 0.013076 -0.024177 0.005679 -0.002768 7C 2pz -0.003337 -0.013551 -0.062988 0.003793 0.064070 -0.007838 7C 2px -0.009933 0.016637 0.021160 0.016330 0.002634 -0.035141 7C 2py 0.000472 -0.017355 0.009335 -0.014015 0.047478 -0.017448 7C 3pz -0.089084 -0.282612 -0.320161 0.449810 0.953521 -0.359622 7C 3px -0.039414 0.001556 0.042371 0.159719 0.120006 -0.459932 7C 3py -0.059536 0.007796 -0.267074 0.204477 0.613937 -0.309643 7C 1dz2 0.003144 -0.000011 0.003174 0.002729 -0.000184 -0.000511 7C 1dxz 0.001627 -0.003103 -0.001900 0.003351 0.001804 0.001762 7C 1dyz 0.004466 0.005401 0.004917 0.001233 -0.001673 0.000023 7C 1dx2y2 -0.001491 0.003035 0.005699 -0.006743 -0.003056 0.000654 7C 1dxy 0.000715 0.003281 0.003670 -0.002829 -0.001957 -0.000177 7C 2dz2 0.001409 -0.006086 -0.026331 0.001961 0.024868 -0.008168 7C 2dxz 0.011698 -0.004462 -0.029229 -0.000961 0.025446 0.021997 7C 2dyz -0.003992 -0.020837 -0.023333 -0.010805 0.018269 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-0.000302 0.000211 33O 1dxz -0.001089 -0.000393 -0.000385 -0.000356 0.000508 0.000461 33O 1dyz -0.000947 -0.000182 0.000341 -0.001661 -0.000053 0.000285 33O 1dx2y2 0.000911 0.000060 0.000216 0.000297 -0.000167 0.000045 33O 1dxy -0.000277 -0.000029 -0.000536 -0.000054 0.000069 0.000271 33O 2dz2 -0.000606 0.000126 -0.001062 -0.002700 0.000210 0.000766 33O 2dxz -0.008753 0.001058 0.002791 -0.001047 -0.004132 -0.003417 33O 2dyz -0.001608 0.002447 0.002885 -0.005982 -0.000009 -0.000407 33O 2dx2y2 0.006151 0.000552 -0.000050 0.000523 0.001776 0.000791 33O 2dxy -0.001949 0.001058 0.001281 0.000082 0.000552 -0.000452 33O 1f0 -0.000745 0.000081 0.000020 -0.000642 -0.000096 0.000027 33O 1f+1 0.000346 -0.000083 0.000214 0.000566 -0.000010 0.000322 33O 1f-1 -0.000156 0.000159 0.000288 -0.000430 -0.000148 0.000022 33O 1f+2 0.000719 0.000145 -0.000040 0.000339 0.000105 -0.000006 33O 1f-2 0.000582 -0.000057 -0.000288 0.000923 0.000074 0.000219 33O 1f+3 0.000761 0.000059 0.000222 0.000434 0.000017 0.000142 33O 1f-3 0.000112 0.000217 0.000120 0.000111 -0.000071 0.000018 34O 1s -0.005255 -0.006740 0.006535 -0.003528 -0.003517 0.000343 34O 2s -0.012803 -0.016810 0.016129 -0.008422 -0.008740 0.001040 34O 3s 0.020798 0.034093 -0.030001 0.012101 0.017801 -0.003675 34O 4s 0.037228 0.011805 -0.030095 0.028698 0.011776 0.003960 34O 5s 0.160743 0.159344 -0.100758 0.033082 -0.075825 -0.115796 34O 1pz -0.042337 0.019872 0.019169 -0.036357 0.011357 -0.015493 34O 1px -0.000506 0.013808 0.000264 -0.016347 0.009226 0.014166 34O 1py 0.048879 0.001535 0.025218 0.077891 -0.016837 -0.003520 34O 2pz -0.039930 0.011018 0.017565 -0.027195 0.005183 -0.011772 34O 2px 0.006531 0.007408 0.000866 -0.013948 -0.000056 -0.001399 34O 2py 0.041270 0.004650 0.022372 0.063979 -0.011606 -0.001747 34O 3pz -0.035890 0.036865 0.024116 -0.077059 0.048860 -0.026388 34O 3px 0.041496 -0.017923 0.041993 -0.012316 -0.132941 0.044712 34O 3py 0.041230 0.023446 0.000602 0.136806 0.003456 0.019698 34O 1dz2 -0.000280 -0.000263 0.000251 0.000492 -0.000309 0.000025 34O 1dxz -0.000445 0.000511 0.000129 -0.000635 -0.000042 -0.000441 34O 1dyz 0.000899 -0.000016 -0.000117 0.001304 0.000093 0.000448 34O 1dx2y2 0.001239 0.000265 -0.000079 0.000728 0.000290 0.000180 34O 1dxy 0.000380 -0.000261 0.000548 0.000803 -0.000353 -0.000206 34O 2dz2 -0.004756 -0.001100 0.000227 0.000900 0.002139 0.003602 34O 2dxz -0.001150 0.000388 -0.000072 -0.003476 0.000613 0.000172 34O 2dyz 0.002205 -0.003279 0.002457 0.005314 0.000466 -0.001238 34O 2dx2y2 0.010795 -0.000090 0.001873 0.001960 -0.004015 -0.002082 34O 2dxy -0.001730 0.001549 -0.001066 0.002292 0.001881 0.001039 34O 1f0 0.000286 -0.000044 -0.000104 0.000448 -0.000030 -0.000017 34O 1f+1 -0.000537 -0.000282 0.000027 0.000039 0.000072 -0.000007 34O 1f-1 -0.000187 -0.000021 -0.000129 -0.000368 -0.000012 0.000067 34O 1f+2 -0.000619 0.000056 0.000162 -0.000753 -0.000075 0.000089 34O 1f-2 0.000248 -0.000455 0.000242 0.000644 -0.000169 -0.000019 34O 1f+3 -0.001079 -0.000126 -0.000093 -0.000663 0.000177 0.000048 34O 1f-3 -0.000519 -0.000121 0.000059 -0.000589 -0.000078 0.000180 35O 1s -0.004149 -0.006072 -0.005940 -0.004647 0.003819 0.004656 35O 2s -0.010045 -0.014952 -0.014720 -0.011288 0.009599 0.012041 35O 3s 0.015602 0.027050 0.027972 0.018686 -0.020878 -0.030001 35O 4s 0.034688 0.027281 0.016171 0.025688 -0.003584 0.024537 35O 5s 0.082512 0.163943 0.209895 0.119952 -0.001664 -0.376308 35O 1pz -0.060277 0.024402 0.000906 -0.074007 -0.021697 -0.012368 35O 1px 0.019018 0.013039 0.006176 -0.013869 -0.001493 0.030569 35O 1py -0.032605 -0.015487 0.024900 -0.038320 -0.015764 -0.002587 35O 2pz -0.053178 0.020123 -0.004508 -0.058198 -0.014405 -0.010874 35O 2px 0.019043 0.014661 0.008501 -0.009660 0.000852 0.018721 35O 2py -0.029389 -0.014146 0.015931 -0.028141 -0.005542 -0.000677 35O 3pz -0.045075 0.031365 0.020572 -0.154445 -0.039698 -0.006942 35O 3px 0.026723 0.033672 0.045129 0.024127 0.120194 -0.082355 35O 3py -0.015549 -0.009596 0.076083 -0.065498 -0.002922 -0.050089 35O 1dz2 -0.001131 0.000155 0.000084 -0.000728 0.000043 -0.000853 35O 1dxz -0.000257 0.000473 0.000167 -0.000187 -0.000304 -0.000759 35O 1dyz -0.001046 0.000080 0.000125 -0.001428 -0.000125 -0.000270 35O 1dx2y2 0.001199 0.000079 -0.000402 0.000172 -0.000147 0.000970 35O 1dxy 0.000566 -0.000044 0.000397 -0.000677 -0.000289 0.000531 35O 2dz2 -0.006343 -0.000046 -0.001716 -0.002948 -0.001941 0.001794 35O 2dxz -0.000390 -0.000059 -0.001576 -0.000067 -0.000432 -0.002910 35O 2dyz -0.002500 0.001835 0.001811 -0.004858 0.000655 -0.001177 35O 2dx2y2 0.005253 0.001572 0.002537 0.003577 0.002235 -0.002670 35O 2dxy 0.005282 0.002213 0.004765 -0.001203 0.001635 -0.001516 35O 1f0 0.000483 0.000030 -0.000024 0.000457 -0.000013 -0.000135 35O 1f+1 -0.000801 0.000019 -0.000121 -0.000768 -0.000156 -0.000101 35O 1f-1 -0.000004 0.000087 -0.000113 0.000071 -0.000137 -0.000113 35O 1f+2 -0.000329 -0.000102 -0.000349 -0.000115 0.000129 0.000009 35O 1f-2 -0.000584 0.000307 0.000283 -0.000932 -0.000152 0.000110 35O 1f+3 -0.000597 -0.000227 0.000052 -0.000783 -0.000015 0.000263 35O 1f-3 -0.000523 -0.000256 -0.000703 0.000116 -0.000002 -0.000165 114 115 116 117 118 119 0.10868 0.11044 0.11830 0.12089 0.12372 0.12395 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000436 0.005643 0.001807 0.000885 0.002714 -0.003912 0Cu 2s 0.001353 -0.017350 -0.006273 -0.002574 -0.007843 0.011770 0Cu 3s -0.003442 0.044752 0.013087 0.007280 0.022417 -0.031497 0Cu 4s -0.003855 0.049026 0.023584 0.006246 0.018927 -0.031980 0Cu 5s 0.051089 -0.548233 -0.537309 0.018601 0.113075 0.109888 0Cu 6s -0.285040 2.355985 0.861620 -0.482299 -1.387593 0.854005 0Cu 1pz -0.000098 0.002564 -0.000885 -0.000620 -0.003236 -0.002144 0Cu 1px 0.000441 -0.006761 -0.001247 -0.000502 -0.001957 0.002613 0Cu 1py 0.000639 -0.001541 -0.002387 -0.001057 -0.001906 0.002158 0Cu 2pz 0.000429 -0.007371 0.002602 0.001636 0.009198 0.005982 0Cu 2px -0.001205 0.019446 0.004013 0.001314 0.005473 -0.007329 0Cu 2py -0.001782 0.004358 0.006455 0.002999 0.005290 -0.006606 0Cu 3pz -0.000829 0.000341 -0.000603 0.001042 0.000822 0.001501 0Cu 3px -0.000307 -0.000908 -0.004375 0.001250 0.001726 -0.002019 0Cu 3py -0.000618 0.000457 0.003256 0.000566 0.002089 0.003539 0Cu 1dz2 0.001685 -0.000123 0.000349 0.002624 -0.004487 -0.003968 0Cu 1dxz -0.001882 -0.002181 0.004585 -0.002019 0.004439 -0.003033 0Cu 1dyz 0.002807 0.000474 0.000487 0.016162 -0.003127 0.001959 0Cu 1dx2y2 -0.000603 0.003505 -0.003175 -0.002025 -0.001443 0.001500 0Cu 1dxy -0.000129 0.000810 -0.001371 0.004402 -0.004437 -0.000240 0Cu 2dz2 0.000048 0.000164 -0.000163 -0.001673 -0.002092 -0.003224 0Cu 2dxz -0.001775 -0.001168 0.002415 -0.001111 0.002850 -0.001781 0Cu 2dyz 0.001302 0.000485 0.000010 0.009807 -0.000888 0.002090 0Cu 2dx2y2 -0.001093 0.001287 -0.001918 -0.001847 0.000565 -0.000900 0Cu 2dxy -0.000713 -0.000707 0.000874 0.001829 -0.003105 0.001611 0Cu 3dz2 0.005944 0.000251 0.002695 0.022004 -0.002012 0.007287 0Cu 3dxz 0.005193 0.002530 0.001127 -0.000902 -0.003777 0.000874 0Cu 3dyz 0.005581 0.000007 0.001123 -0.002413 -0.006163 -0.005446 0Cu 3dx2y2 0.006087 -0.000152 -0.000715 0.005829 -0.008022 0.009801 0Cu 3dxy 0.005550 0.005987 -0.010908 0.005248 0.003170 -0.009333 0Cu 4pz -0.013336 0.022688 0.000517 -0.015657 -0.040848 -0.012670 0Cu 4px 0.002878 -0.071451 0.079310 -0.001840 -0.002425 0.017175 0Cu 4py 0.016406 -0.017615 -0.049190 -0.014902 -0.040849 -0.033910 0Cu 4dz2 -0.058973 -0.036483 0.033302 -0.103491 0.057086 -0.128493 0Cu 4dxz -0.063850 -0.103590 -0.025556 0.097624 0.149356 -0.164239 0Cu 4dyz -0.114988 0.011305 -0.010053 0.291628 -0.050114 0.101339 0Cu 4dx2y2 -0.086579 0.127208 -0.049191 -0.128144 -0.129007 0.109635 0Cu 4dxy -0.074505 0.012483 0.064845 0.035453 -0.066821 0.243566 0Cu 1f0 -0.000006 0.000099 0.000033 0.000057 0.000002 -0.000057 0Cu 1f+1 -0.000018 -0.000110 0.000006 -0.000224 -0.000030 0.000060 0Cu 1f-1 -0.000009 -0.000080 -0.000140 -0.000093 0.000046 0.000076 0Cu 1f+2 -0.000112 -0.000143 0.000070 0.000082 0.000050 0.000225 0Cu 1f-2 0.000053 -0.000077 -0.000072 0.000015 0.000050 -0.000053 0Cu 1f+3 0.000080 -0.000093 0.000003 -0.000020 -0.000293 0.000158 0Cu 1f-3 0.000044 -0.000111 -0.000077 0.000044 0.000019 -0.000106 1Cu 1s 0.000422 -0.005829 0.001191 -0.001118 -0.006396 0.003823 1Cu 2s -0.001304 0.017788 -0.004350 0.003329 0.019371 -0.011408 1Cu 3s 0.003341 -0.046488 0.008253 -0.009067 -0.051292 0.030958 1Cu 4s 0.003749 -0.050216 0.018111 -0.008921 -0.054564 0.030921 1Cu 5s -0.058371 0.594269 -0.518446 0.038692 0.394712 -0.121864 1Cu 6s 0.300080 -2.422574 0.995224 0.389110 0.560470 -0.832983 1Cu 1pz -0.000034 0.002810 0.000866 -0.000534 0.003044 0.002147 1Cu 1px 0.000501 -0.007683 0.000821 -0.000749 -0.005918 0.004044 1Cu 1py 0.000737 -0.001671 0.001981 -0.001154 -0.001090 0.000128 1Cu 2pz 0.000217 -0.008094 -0.002574 0.001411 -0.008791 -0.005917 1Cu 2px -0.001389 0.022117 -0.002828 0.002061 0.016733 -0.011448 1Cu 2py -0.002078 0.004729 -0.005317 0.003266 0.003612 -0.000242 1Cu 3pz -0.000611 0.000445 0.000767 0.000882 0.000601 -0.002407 1Cu 3px -0.000203 -0.001081 0.004742 0.000849 0.002872 -0.001840 1Cu 3py -0.000463 0.000515 -0.003017 0.000693 -0.004052 -0.001574 1Cu 1dz2 -0.001464 -0.000204 0.000139 -0.001368 -0.003044 -0.004123 1Cu 1dxz 0.001899 0.001347 0.004145 0.001344 -0.001921 0.002181 1Cu 1dyz -0.001836 -0.000127 0.000151 -0.011443 0.002843 -0.000612 1Cu 1dx2y2 0.000177 -0.002518 -0.002409 0.002083 0.002050 -0.001557 1Cu 1dxy 0.000477 -0.000132 -0.000871 -0.002704 0.003069 -0.005451 1Cu 2dz2 0.000100 -0.000189 -0.000214 0.002528 -0.002392 -0.002478 1Cu 2dxz 0.001667 0.000888 0.002048 0.000738 -0.000810 0.001287 1Cu 2dyz -0.000839 -0.000340 -0.000277 -0.006717 0.001521 0.001487 1Cu 2dx2y2 0.000850 -0.001091 -0.001546 0.001833 -0.001240 0.000386 1Cu 2dxy 0.000933 0.000870 0.001314 -0.000881 0.003577 -0.003501 1Cu 3dz2 -0.005670 0.000010 0.002021 -0.021192 0.006511 0.001805 1Cu 3dxz -0.004673 -0.002307 0.001266 0.000849 -0.000119 -0.002474 1Cu 3dyz -0.003877 0.001032 0.001973 0.003909 0.001162 -0.011125 1Cu 3dx2y2 -0.005656 0.000399 0.000322 -0.005199 0.011791 -0.006524 1Cu 3dxy -0.005339 -0.005417 -0.011463 -0.003694 -0.012049 0.004435 1Cu 4pz -0.017008 0.022422 -0.003438 -0.013764 -0.015793 0.056770 1Cu 4px 0.000789 -0.072456 -0.081262 0.004988 -0.036092 0.015696 1Cu 4py 0.014545 -0.019399 0.044682 -0.017353 0.038880 0.030150 1Cu 4dz2 0.055577 0.037097 0.030818 0.099096 -0.123444 0.018056 1Cu 4dxz 0.060257 0.116436 -0.052311 -0.093189 -0.245028 0.168159 1Cu 4dyz 0.097993 -0.024330 -0.014650 -0.290123 0.068736 0.038490 1Cu 4dx2y2 0.085208 -0.145136 -0.025732 0.121556 0.175971 -0.136819 1Cu 4dxy 0.067149 -0.027440 0.076594 -0.043202 0.301141 -0.069653 1Cu 1f0 0.000006 0.000110 -0.000024 0.000079 0.000058 -0.000010 1Cu 1f+1 -0.000017 -0.000114 -0.000021 -0.000238 -0.000108 0.000067 1Cu 1f-1 -0.000005 -0.000083 0.000136 -0.000103 0.000023 -0.000137 1Cu 1f+2 -0.000118 -0.000141 -0.000076 0.000078 -0.000312 -0.000017 1Cu 1f-2 0.000051 -0.000081 0.000071 0.000009 0.000048 -0.000047 1Cu 1f+3 0.000084 -0.000099 -0.000031 -0.000018 -0.000310 0.000371 1Cu 1f-3 0.000044 -0.000114 0.000076 0.000042 0.000063 0.000014 2C 1s -0.008263 0.001457 -0.010234 0.006964 0.005820 0.000033 2C 2s -0.018666 0.003066 -0.023220 0.015826 0.013428 -0.000146 2C 3s 0.051374 -0.001897 0.065459 -0.046023 -0.042476 0.005027 2C 4s -0.073642 -0.028671 -0.088684 0.078065 0.071934 -0.026460 2C 5s 1.326622 -0.037657 1.849449 -1.353764 -1.112985 -0.102471 2C 1pz -0.017144 0.039708 -0.051370 0.041983 -0.060770 -0.027229 2C 1px -0.048918 -0.100114 0.095653 -0.105000 0.047619 0.028118 2C 1py 0.020584 -0.025158 -0.008554 0.014203 0.129742 0.034970 2C 2pz -0.015804 0.005857 0.019999 0.001794 -0.039926 -0.016940 2C 2px 0.003883 -0.035609 0.016918 -0.014544 0.012381 0.004881 2C 2py -0.012427 -0.009538 0.020714 -0.001293 0.001275 0.012688 2C 3pz 0.238153 0.182317 0.142229 -0.103809 -0.742487 -0.158633 2C 3px -0.374568 -0.434736 0.828577 -0.929281 0.278245 0.314692 2C 3py 0.396731 -0.172696 0.263840 -0.204131 0.699797 0.063548 2C 1dz2 -0.003587 0.001683 -0.003133 0.002881 -0.000366 -0.001421 2C 1dxz -0.003058 -0.003051 0.001299 -0.002159 -0.003283 0.001119 2C 1dyz -0.000374 0.002477 -0.008069 0.008342 0.004309 -0.001444 2C 1dx2y2 0.004036 0.002484 -0.003627 0.004719 -0.000383 -0.002828 2C 1dxy -0.001544 -0.008193 0.006922 -0.008325 0.010384 0.004683 2C 2dz2 0.004516 -0.001234 0.030571 -0.022184 -0.047495 -0.014823 2C 2dxz -0.013708 -0.010895 0.030231 -0.029224 -0.039392 -0.010392 2C 2dyz 0.032670 0.012409 0.023164 -0.008239 -0.019635 0.008104 2C 2dx2y2 0.013584 0.026931 -0.042678 0.040494 0.021199 0.000309 2C 2dxy -0.006443 -0.051153 0.051355 -0.044461 0.060772 0.036144 2C 1f0 0.001011 0.004724 -0.004720 0.004529 -0.004115 -0.002750 2C 1f+1 0.000654 -0.003960 0.004835 -0.003688 0.004879 0.002935 2C 1f-1 -0.002209 -0.002489 0.002581 -0.002950 -0.000877 -0.000414 2C 1f+2 -0.002831 -0.002266 0.001739 -0.002530 -0.000873 -0.001041 2C 1f-2 -0.002270 0.000665 -0.004415 0.002853 -0.000181 -0.001123 2C 1f+3 0.003016 0.002395 0.002422 -0.000947 -0.006775 -0.000903 2C 1f-3 0.000431 0.001534 -0.004941 0.004374 0.005891 0.001538 3C 1s -0.003467 -0.004213 -0.010934 0.003117 0.010031 -0.002696 3C 2s -0.007424 -0.009354 -0.024698 0.007021 0.022987 -0.006009 3C 3s 0.009416 0.021796 0.065221 -0.019896 -0.069757 0.014226 3C 4s 0.034175 -0.005084 -0.072120 0.039009 0.150959 -0.022528 3C 5s 0.439579 0.474247 2.090789 -0.632355 -2.132186 0.683030 3C 1pz -0.003198 0.028642 -0.028386 -0.084114 -0.031431 -0.082472 3C 1px 0.051489 -0.091084 -0.071823 0.078243 -0.037621 0.093785 3C 1py 0.018503 -0.004452 -0.002118 -0.023251 -0.044478 -0.005329 3C 2pz -0.006133 0.008313 0.025468 -0.004001 -0.010739 -0.014671 3C 2px -0.001915 -0.034521 0.001110 0.020412 -0.006539 0.017411 3C 2py -0.001698 -0.005886 -0.038610 -0.016639 -0.012186 -0.014458 3C 3pz 0.119591 0.215138 0.179945 -0.709139 -0.500421 -0.335837 3C 3px 0.468990 -0.296408 -0.307356 0.509838 -0.562107 0.867063 3C 3py 0.023751 -0.097318 -0.625565 0.065106 0.474514 -0.194825 3C 1dz2 -0.003481 0.004261 0.004350 -0.005020 0.000871 -0.007923 3C 1dxz 0.001828 -0.005867 -0.004114 0.008934 0.000113 0.009464 3C 1dyz 0.000536 -0.000932 0.005830 0.001298 -0.006449 0.005318 3C 1dx2y2 0.003501 -0.002523 -0.000057 -0.000587 -0.009816 0.005995 3C 1dxy 0.000953 0.002467 0.002358 -0.000549 -0.004207 0.000688 3C 2dz2 -0.020299 0.028981 0.016030 -0.025943 0.019863 -0.034147 3C 2dxz 0.020230 -0.033420 0.001885 0.047075 -0.014234 0.060582 3C 2dyz -0.004409 -0.014160 -0.035335 0.034015 0.057342 0.015597 3C 2dx2y2 0.012227 -0.028717 -0.069004 -0.003575 -0.013006 -0.012657 3C 2dxy -0.002492 -0.008993 -0.025029 0.003975 0.024499 -0.005107 3C 1f0 0.001989 -0.003585 -0.004795 0.001170 -0.001789 0.000686 3C 1f+1 -0.000893 0.000613 -0.005521 -0.003874 0.001688 -0.005886 3C 1f-1 -0.001308 0.000601 -0.001358 0.000107 0.004221 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4C 1f+2 -0.004233 0.001949 -0.000234 0.000074 -0.002346 0.000035 4C 1f-2 0.000376 -0.001303 0.000596 -0.001677 -0.000863 -0.001034 4C 1f+3 -0.001075 0.001383 0.000391 -0.000221 0.000698 0.000855 4C 1f-3 0.002065 0.001843 0.001335 -0.002195 -0.000570 0.000275 5C 1s -0.000570 -0.000094 0.005486 -0.000596 -0.008048 0.001786 5C 2s -0.001358 -0.000338 0.011865 -0.001211 -0.017578 0.003972 5C 3s 0.014260 0.009175 -0.002562 -0.010477 0.003368 0.004444 5C 4s -0.049571 -0.048534 -0.179026 0.079119 0.249153 -0.116770 5C 5s -0.283430 -0.203954 -1.089544 0.256505 1.085529 -0.429819 5C 1pz -0.010612 0.012315 0.033922 0.002324 -0.025327 0.005983 5C 1px 0.004251 -0.021821 0.010513 0.002596 -0.039564 0.041422 5C 1py -0.023016 -0.016261 -0.025421 0.026104 0.040239 0.001439 5C 2pz -0.005329 0.049799 0.070656 -0.021290 -0.070544 0.021015 5C 2px -0.015474 -0.121229 0.055610 0.033535 -0.043319 0.004284 5C 2py -0.019488 -0.051185 -0.106214 0.006794 0.067775 -0.020663 5C 3pz 0.112864 0.086799 0.214000 0.100258 -0.241790 0.211570 5C 3px -0.084968 -0.205218 0.462571 -0.171774 -0.177038 0.076886 5C 3py -0.292558 -0.128380 -0.271964 0.348549 0.661434 -0.177717 5C 1dz2 0.000243 -0.000028 0.001934 0.000719 -0.001894 0.003305 5C 1dxz -0.000751 0.000948 0.002083 -0.001272 0.000499 -0.001448 5C 1dyz -0.001037 0.002062 0.003127 -0.002148 -0.001388 -0.002266 5C 1dx2y2 -0.001419 0.001764 -0.000543 -0.000774 0.003709 -0.003064 5C 1dxy 0.001552 -0.003736 -0.002590 0.002415 -0.002215 0.006724 5C 2dz2 0.014493 -0.001458 0.003664 -0.000552 -0.015484 0.019499 5C 2dxz -0.001003 0.007336 0.000370 -0.011000 -0.002516 -0.015676 5C 2dyz -0.012845 0.004141 0.037679 -0.004977 -0.009314 -0.009506 5C 2dx2y2 -0.021629 -0.007173 0.033130 0.016673 0.027508 -0.024236 5C 2dxy 0.010954 0.003296 0.009839 0.018241 -0.009606 0.028419 5C 1f0 -0.000375 -0.001266 -0.000691 0.000079 -0.000404 -0.000013 5C 1f+1 0.000763 0.002522 0.000997 -0.001186 -0.001949 0.002012 5C 1f-1 -0.000887 -0.000776 0.001045 0.002268 0.001709 0.001363 5C 1f+2 0.000527 0.000138 -0.001278 -0.000086 -0.000100 0.000336 5C 1f-2 -0.000802 0.001417 -0.001848 0.001210 0.002823 0.000562 5C 1f+3 0.002228 0.001088 0.001834 -0.000165 -0.003954 0.004661 5C 1f-3 -0.001240 -0.001298 -0.001591 0.003093 0.003251 0.001220 6C 1s 0.000638 -0.000279 0.005490 0.000169 -0.002543 -0.003351 6C 2s 0.001508 -0.000502 0.011883 0.000283 -0.005638 -0.007082 6C 3s -0.014708 -0.009495 -0.001911 0.009904 0.016202 -0.009621 6C 4s 0.047471 0.060742 -0.180421 -0.064106 -0.021286 0.153332 6C 5s 0.289497 0.262225 -1.113625 -0.167597 0.239988 0.344671 6C 1pz -0.010649 0.011040 -0.032243 0.002999 0.013758 0.009819 6C 1px 0.004344 -0.021663 -0.013274 0.003445 -0.029752 0.018148 6C 1py -0.024411 -0.017564 0.027786 0.023018 -0.009104 -0.030183 6C 2pz -0.003916 0.046922 -0.071792 -0.018315 0.014478 0.035022 6C 2px -0.019484 -0.122501 -0.052251 0.036900 0.024662 0.012253 6C 2py -0.020744 -0.049349 0.103546 0.002569 -0.040492 -0.012802 6C 3pz 0.140269 0.090168 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0.000085 -0.002695 6C 1f+2 0.000518 0.000099 0.001041 -0.000013 -0.001725 0.000882 6C 1f-2 -0.000709 0.001181 0.001971 0.000854 -0.000514 -0.002642 6C 1f+3 0.002341 0.001381 -0.002131 0.000068 -0.003234 0.001651 6C 1f-3 -0.001276 -0.001478 0.001718 0.002827 -0.001157 -0.003513 7C 1s -0.000544 -0.000665 0.004843 0.001951 -0.003352 -0.000635 7C 2s -0.001031 -0.001599 0.010391 0.003847 -0.007678 -0.001396 7C 3s -0.022415 0.006853 -0.000963 0.016045 0.012078 0.011357 7C 4s 0.144567 -0.011441 -0.166549 -0.194095 0.040758 0.003141 7C 5s 0.562516 -0.017649 -0.953878 -0.301324 0.705511 -0.038847 7C 1pz 0.028081 0.001717 -0.021813 -0.010374 0.035635 -0.029514 7C 1px 0.007934 -0.028635 -0.016824 -0.017139 -0.025019 -0.003213 7C 1py 0.010618 -0.002915 -0.034146 -0.027393 -0.002487 0.028090 7C 2pz -0.001187 0.026055 -0.100754 -0.033962 0.039822 0.039790 7C 2px 0.042956 -0.138805 -0.005949 -0.018431 0.025913 -0.018769 7C 2py 0.016271 -0.039435 -0.080422 -0.043369 0.018517 0.030167 7C 3pz 0.277734 0.058179 -0.340779 -0.324982 0.258571 -0.278445 7C 3px 0.307360 -0.237242 0.171123 0.069177 0.155251 0.055457 7C 3py 0.158599 -0.017206 -0.172324 -0.219265 0.151144 0.294940 7C 1dz2 0.000020 0.002730 0.002783 0.001643 0.002980 0.002724 7C 1dxz -0.002013 -0.003603 -0.002782 -0.002383 -0.005426 0.000610 7C 1dyz 0.000708 -0.000897 -0.002112 -0.003044 -0.000759 0.000637 7C 1dx2y2 0.000143 -0.000907 -0.003442 -0.002214 -0.000357 0.002154 7C 1dxy -0.000766 -0.001897 -0.004266 -0.004925 -0.002806 0.001877 7C 2dz2 -0.009048 -0.007861 -0.007802 0.008977 0.010128 0.023331 7C 2dxz -0.042019 0.000442 -0.031380 -0.016781 -0.029095 0.029006 7C 2dyz -0.006640 0.001749 -0.028677 -0.010264 0.002683 0.018296 7C 2dx2y2 0.026007 0.003792 0.006275 -0.011959 0.008724 -0.015975 7C 2dxy -0.005009 -0.008613 -0.033384 -0.016166 -0.021367 -0.005997 7C 1f0 0.001247 0.000629 0.000423 0.000556 0.001945 0.001421 7C 1f+1 0.002573 -0.001362 -0.003236 -0.003302 -0.000136 -0.002227 7C 1f-1 -0.000201 0.000597 -0.001869 -0.000644 -0.000250 0.000354 7C 1f+2 -0.004155 0.001631 0.000137 0.000173 -0.002740 0.004491 7C 1f-2 0.000274 -0.001324 -0.000657 -0.001477 0.000228 0.001887 7C 1f+3 -0.001213 0.001292 -0.000520 -0.000388 -0.000921 -0.000750 7C 1f-3 0.002065 0.002219 -0.001532 -0.001947 0.000020 0.000273 8C 1s 0.003615 0.004252 -0.011059 -0.002446 0.001701 0.005506 8C 2s 0.007761 0.009432 -0.024985 -0.005471 0.003841 0.012752 8C 3s -0.010285 -0.021421 0.066448 0.015109 -0.008992 -0.043025 8C 4s -0.032663 0.004493 -0.078166 -0.029480 -0.004432 0.112129 8C 5s -0.498234 -0.514201 2.136040 0.481956 -0.277601 -1.093950 8C 1pz -0.001702 0.031547 0.019311 -0.076631 0.013724 0.089937 8C 1px 0.057767 -0.088016 0.068374 0.076662 -0.075823 -0.015034 8C 1py 0.021336 -0.003578 -0.002856 -0.017805 -0.016628 0.051895 8C 2pz -0.006269 0.008942 -0.024691 -0.000943 0.016363 0.010289 8C 2px -0.002246 -0.034319 0.000658 0.020189 -0.000068 -0.014183 8C 2py -0.001257 -0.007928 0.035130 -0.016764 -0.020470 0.038816 8C 3pz 0.135374 0.246508 -0.248006 -0.648559 0.125792 0.645896 8C 3px 0.522053 -0.266157 0.267245 0.509655 -0.595723 0.024533 8C 3py 0.025824 -0.098076 0.605148 0.050300 -0.219869 -0.131682 8C 1dz2 0.003704 -0.004005 0.004015 0.004637 -0.006713 -0.002382 8C 1dxz -0.002137 0.005953 -0.004318 -0.008596 0.007265 0.004307 8C 1dyz -0.000557 0.001069 0.005592 -0.001501 0.000160 -0.001115 8C 1dx2y2 -0.003837 0.002068 0.000826 0.000192 0.004959 -0.005970 8C 1dxy -0.001125 -0.002528 0.002323 0.000453 -0.001401 -0.002150 8C 2dz2 0.022743 -0.027310 0.015171 0.024726 -0.021684 -0.001818 8C 2dxz -0.022783 0.034175 -0.000981 -0.044419 0.022667 0.029558 8C 2dyz 0.005208 0.015865 -0.038816 -0.028022 0.009135 0.058725 8C 2dx2y2 -0.015401 0.026075 -0.063067 0.002985 0.025981 -0.035154 8C 2dxy 0.002526 0.009006 -0.025137 -0.002111 0.008102 0.011238 8C 1f0 0.002347 -0.003399 0.004506 0.001153 -0.002612 0.002143 8C 1f+1 -0.000890 0.000848 0.004889 -0.003727 0.000181 0.003663 8C 1f-1 -0.001533 0.000511 0.001572 -0.000203 0.000287 -0.003250 8C 1f+2 0.000273 0.000580 -0.002128 -0.001759 0.000262 0.004086 8C 1f-2 0.000183 -0.001502 0.002109 0.003059 -0.001181 -0.004808 8C 1f+3 0.003591 -0.005115 0.004060 0.004482 -0.003707 -0.001213 8C 1f-3 0.000026 -0.002438 0.003296 0.003254 -0.001580 -0.004318 9C 1s 0.007839 -0.001671 -0.010931 -0.006178 0.004890 0.000277 9C 2s 0.017682 -0.003540 -0.024858 -0.014096 0.010959 0.000688 9C 3s -0.048134 0.003438 0.071430 0.043033 -0.028085 -0.003605 9C 4s 0.066587 0.028296 -0.102569 -0.081653 0.035747 0.000754 9C 5s -1.195200 0.079780 2.000937 1.238049 -0.942478 -0.180139 9C 1pz -0.013284 0.040415 0.056463 0.045993 0.020503 0.062174 9C 1px -0.048772 -0.096477 -0.099261 -0.094153 -0.069753 0.005191 9C 1py 0.017096 -0.022021 0.009372 0.004840 -0.010908 -0.136424 9C 2pz -0.016539 0.006955 -0.019879 0.008218 0.013549 0.040197 9C 2px 0.005127 -0.034556 -0.016735 -0.011841 -0.012060 -0.002361 9C 2py -0.012115 -0.009700 -0.021375 0.000704 -0.003970 -0.012620 9C 3pz 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0.013617 -0.004425 -0.011546 -0.018551 -0.014716 -0.011817 30O 1px 0.023973 -0.024611 -0.026117 0.003084 -0.004523 -0.002074 30O 1py 0.019916 0.001722 -0.005780 0.007429 -0.010737 0.013179 30O 2pz 0.011343 -0.000648 -0.004770 -0.012011 -0.004891 -0.002944 30O 2px 0.021494 -0.018378 -0.017112 -0.005089 -0.005821 -0.001290 30O 2py 0.012654 -0.000768 -0.006315 0.000801 -0.014527 0.007657 30O 3pz 0.021045 0.074461 -0.063700 -0.023157 -0.018148 -0.064894 30O 3px -0.018943 -0.139260 -0.037066 0.045913 0.022502 -0.041959 30O 3py 0.055155 -0.067688 0.048113 0.028094 -0.058486 0.046412 30O 1dz2 -0.000563 -0.000095 -0.000109 0.000070 0.000537 -0.000203 30O 1dxz -0.000376 -0.000914 0.000247 0.000359 0.000092 0.000469 30O 1dyz 0.000139 -0.001455 0.000323 0.000200 -0.001551 0.001044 30O 1dx2y2 0.000952 -0.000389 -0.000134 -0.000297 -0.001508 0.001250 30O 1dxy 0.000330 0.000637 -0.000272 0.000120 0.000103 0.000093 30O 2dz2 0.001033 -0.000458 -0.000432 0.000494 -0.000667 0.000869 30O 2dxz 0.000018 0.002990 -0.001141 0.003023 -0.001012 0.002254 30O 2dyz -0.000966 0.000234 0.004715 -0.000322 -0.003453 0.002029 30O 2dx2y2 0.002835 -0.005080 0.001913 0.001569 -0.004360 0.003083 30O 2dxy 0.000271 -0.001795 0.002935 0.000996 0.001570 -0.000366 30O 1f0 0.000204 -0.000239 0.000042 0.000107 0.000132 -0.000068 30O 1f+1 0.000163 -0.000059 -0.000197 -0.000319 0.000066 -0.000302 30O 1f-1 0.000102 -0.000170 -0.000205 0.000065 0.000187 0.000016 30O 1f+2 -0.000081 0.000213 -0.000126 0.000108 0.000424 -0.000119 30O 1f-2 -0.000226 0.000483 0.000202 -0.000033 -0.000189 0.000331 30O 1f+3 -0.000065 -0.000030 -0.000218 0.000192 0.000285 -0.000268 30O 1f-3 -0.000071 0.000388 -0.000062 -0.000231 0.000227 -0.000278 31O 1s -0.002715 -0.003295 0.001992 0.001914 -0.005513 -0.000737 31O 2s -0.006998 -0.007733 0.004882 0.004649 -0.013870 -0.002447 31O 3s 0.017483 0.008432 -0.008828 -0.008169 0.028955 0.015322 31O 4s -0.011697 0.031578 -0.012899 -0.007214 0.011225 -0.059031 31O 5s 0.147563 0.139961 0.051074 0.026985 0.106435 0.179021 31O 1pz 0.015174 -0.003790 0.008726 -0.017018 -0.001752 0.023667 31O 1px 0.027275 -0.023226 0.024779 0.002215 0.000140 0.002292 31O 1py 0.021669 0.002908 0.004563 0.009130 -0.014267 0.004768 31O 2pz 0.012817 -0.000804 0.002959 -0.011600 0.000107 0.005652 31O 2px 0.023617 -0.016296 0.015490 -0.005041 -0.003239 0.007221 31O 2py 0.013630 0.000815 0.005213 0.002808 -0.011066 0.012038 31O 3pz 0.026972 0.073761 0.058213 -0.021761 -0.001716 0.074721 31O 3px -0.026343 -0.137190 0.044743 0.045736 0.039186 -0.016225 31O 3py 0.053673 -0.062768 -0.053816 0.036402 -0.052710 0.038860 31O 1dz2 0.000655 0.000136 -0.000152 -0.000065 -0.000084 0.000392 31O 1dxz 0.000440 0.000874 0.000225 -0.000341 0.000029 0.000486 31O 1dyz -0.000116 0.001440 0.000355 -0.000224 0.000411 -0.000637 31O 1dx2y2 -0.001018 0.000339 0.000017 0.000300 0.000896 -0.000772 31O 1dxy -0.000399 -0.000536 -0.000318 -0.000081 -0.000041 0.000220 31O 2dz2 -0.001225 0.000545 -0.000390 -0.000566 0.000832 -0.000218 31O 2dxz -0.000259 -0.002862 -0.001051 -0.002814 0.001554 0.000441 31O 2dyz 0.000839 0.000060 0.004729 0.000308 -0.001230 -0.000193 31O 2dx2y2 -0.002888 0.004748 0.002124 -0.001743 0.001269 -0.001572 31O 2dxy 0.000018 0.001854 0.002595 -0.001109 0.000138 0.000345 31O 1f0 0.000217 -0.000213 -0.000030 0.000118 0.000009 -0.000065 31O 1f+1 0.000170 -0.000052 0.000180 -0.000304 0.000125 0.000125 31O 1f-1 0.000120 -0.000154 0.000214 0.000033 0.000051 -0.000219 31O 1f+2 -0.000085 0.000210 0.000136 0.000064 0.000065 -0.000293 31O 1f-2 -0.000219 0.000438 -0.000216 -0.000057 -0.000237 0.000053 31O 1f+3 -0.000057 -0.000040 0.000263 0.000175 0.000171 -0.000106 31O 1f-3 -0.000095 0.000395 0.000031 -0.000236 0.000155 -0.000060 32O 1s -0.000979 0.008522 -0.001311 -0.000157 0.002501 0.000369 32O 2s -0.002450 0.020666 -0.003632 -0.000419 0.006054 0.001147 32O 3s 0.005197 -0.034407 0.013541 0.001524 -0.009133 -0.006287 32O 4s 0.002503 -0.074956 -0.023396 0.000806 -0.017723 0.013728 32O 5s 0.029071 -0.070215 0.117628 -0.005870 -0.047657 -0.051230 32O 1pz 0.139054 0.008252 0.000673 -0.041966 0.010005 -0.043299 32O 1px 0.045665 0.016295 -0.020261 -0.030491 -0.048080 0.031365 32O 1py 0.003380 -0.047992 0.025037 0.010488 0.023683 -0.020997 32O 2pz 0.067221 0.013559 -0.003576 -0.024901 0.005771 -0.024967 32O 2px 0.024148 -0.017884 0.000089 -0.013894 -0.026870 0.015096 32O 2py 0.001077 -0.022668 0.010136 0.005069 0.008562 -0.009457 32O 3pz 0.383294 -0.025417 0.008826 -0.137080 0.043641 -0.093911 32O 3px 0.111528 0.186757 -0.102374 -0.117567 -0.180184 0.124457 32O 3py 0.011465 -0.098574 0.067054 0.023246 0.092639 -0.058558 32O 1dz2 -0.000364 0.000039 -0.000229 0.000079 -0.000764 0.000667 32O 1dxz 0.000562 -0.000139 -0.000080 -0.000106 -0.000896 0.000376 32O 1dyz -0.000822 -0.000272 0.000220 0.000279 0.000463 -0.000059 32O 1dx2y2 0.000194 0.000799 -0.000004 0.000196 0.000756 -0.000476 32O 1dxy -0.000341 0.000161 -0.000192 0.000044 -0.000220 0.000139 32O 2dz2 -0.008713 0.003595 -0.002842 0.000184 -0.002642 0.005726 32O 2dxz 0.010626 0.001663 -0.000285 -0.001917 -0.001930 -0.000473 32O 2dyz -0.011877 -0.000669 -0.000533 0.000042 0.000871 0.004402 32O 2dx2y2 0.003598 0.007636 -0.003185 -0.000960 -0.000413 0.000245 32O 2dxy -0.004325 -0.002751 0.000676 0.000357 -0.000443 0.001066 32O 1f0 0.000794 0.000601 -0.000363 -0.000497 -0.000070 -0.000022 32O 1f+1 0.000731 -0.000318 0.000160 -0.000265 0.000006 -0.000197 32O 1f-1 -0.000808 0.000528 -0.000442 -0.000112 -0.000184 0.000600 32O 1f+2 0.000593 -0.000175 0.000149 -0.000148 -0.000041 -0.000152 32O 1f-2 0.001012 0.000387 -0.000256 -0.000119 -0.000370 0.000028 32O 1f+3 -0.000175 0.000092 0.000018 0.000003 -0.000056 -0.000050 32O 1f-3 -0.000562 -0.000270 -0.000055 -0.000058 -0.000354 0.000323 33O 1s -0.002400 -0.001512 0.001879 -0.000168 -0.007917 0.005261 33O 2s -0.006165 -0.003312 0.005233 -0.000016 -0.019675 0.013611 33O 3s 0.017246 -0.000472 -0.017891 -0.006383 0.038997 -0.035762 33O 4s -0.018811 0.025273 0.031728 0.034380 0.024480 0.031683 33O 5s -0.070573 0.135934 -0.255622 -0.175559 0.058219 -0.178000 33O 1pz 0.005875 0.011727 0.027123 0.022274 0.003392 0.037201 33O 1px -0.000946 -0.017077 -0.000847 0.004263 0.004072 -0.004103 33O 1py -0.002726 -0.022069 -0.001675 0.007813 -0.000036 -0.054568 33O 2pz -0.009937 0.010645 0.016797 0.018683 -0.001862 0.041172 33O 2px 0.014985 -0.017740 0.008846 0.003854 0.008416 -0.013283 33O 2py -0.004218 -0.017643 -0.002421 0.010811 -0.000023 -0.030139 33O 3pz -0.080389 0.129274 0.024373 0.087770 -0.061170 0.074484 33O 3px 0.058410 -0.129884 0.017720 0.003661 0.039806 -0.016187 33O 3py -0.034939 0.014369 0.027181 -0.000149 -0.005146 -0.122318 33O 1dz2 0.000711 -0.001048 -0.000682 -0.000632 -0.000306 -0.000014 33O 1dxz -0.000484 0.001030 -0.000172 0.000144 -0.000135 -0.000146 33O 1dyz -0.000038 -0.001219 -0.001313 -0.000865 -0.000716 0.000185 33O 1dx2y2 -0.000372 -0.000161 0.000334 0.000239 -0.000093 0.000640 33O 1dxy -0.000179 0.000672 0.000563 0.000313 0.000085 0.000161 33O 2dz2 -0.001059 -0.004882 -0.007003 -0.003421 -0.002130 -0.001898 33O 2dxz 0.006917 -0.006318 0.003207 -0.002774 0.003728 -0.004409 33O 2dyz -0.000614 -0.001184 -0.004520 -0.002429 0.000972 0.005814 33O 2dx2y2 -0.005821 0.004626 -0.001909 -0.001023 -0.002872 0.001460 33O 2dxy 0.002291 -0.000502 0.000863 0.000726 0.000366 -0.001284 33O 1f0 0.000261 -0.000435 -0.000213 -0.000231 -0.000098 -0.000245 33O 1f+1 0.000188 -0.000289 0.000254 -0.000154 0.000296 -0.000196 33O 1f-1 0.000020 0.000056 -0.000145 -0.000230 -0.000157 0.000083 33O 1f+2 -0.000525 0.000646 -0.000004 0.000145 -0.000269 0.000582 33O 1f-2 0.000108 -0.000281 0.000255 0.000288 0.000131 -0.000291 33O 1f+3 -0.000258 0.000347 0.000111 0.000133 -0.000114 0.000370 33O 1f-3 0.000123 -0.000169 0.000160 0.000139 0.000072 -0.000296 34O 1s -0.001211 0.001030 0.004218 0.002275 0.006958 -0.005840 34O 2s -0.003055 0.002120 0.011205 0.006063 0.016928 -0.014859 34O 3s 0.008159 0.003174 -0.032037 -0.018761 -0.028534 0.035317 34O 4s -0.011209 -0.025734 0.036110 0.028287 -0.052804 -0.014708 34O 5s -0.021565 -0.170864 -0.321388 -0.145385 0.112613 0.160654 34O 1pz 0.005809 0.016710 0.005620 -0.031538 0.007084 0.023281 34O 1px 0.009926 -0.018304 0.014626 0.012516 0.002745 -0.007638 34O 1py 0.004877 -0.005316 -0.005045 -0.032332 0.015969 0.022574 34O 2pz 0.008787 0.010587 0.005927 -0.017298 0.008497 0.007225 34O 2px -0.004298 -0.024367 0.003631 0.017497 0.018617 -0.021387 34O 2py 0.005583 -0.005773 -0.005162 -0.027141 0.004144 0.024616 34O 3pz -0.023022 0.018343 0.017032 -0.079094 -0.033487 0.059622 34O 3px -0.031515 -0.176906 0.004731 0.062444 0.039773 0.013242 34O 3py 0.044986 0.056679 0.012847 -0.108291 0.079779 0.037014 34O 1dz2 0.000147 -0.000863 0.000224 0.000051 -0.000439 0.000369 34O 1dxz -0.000024 0.000831 -0.000826 -0.000557 0.000638 0.000473 34O 1dyz 0.000288 -0.000454 0.000773 0.000056 -0.000486 0.000171 34O 1dx2y2 0.000032 0.000403 0.000535 0.000191 0.000084 -0.000397 34O 1dxy -0.000234 -0.001669 0.000600 0.000495 -0.000702 -0.000359 34O 2dz2 0.003805 0.002188 0.002714 0.001472 -0.006994 -0.001009 34O 2dxz -0.000953 0.001611 -0.001669 -0.000131 0.001452 -0.002795 34O 2dyz 0.000299 -0.001111 0.002446 -0.001085 -0.000497 0.000536 34O 2dx2y2 -0.003941 -0.009139 -0.000311 0.005522 0.003335 -0.003207 34O 2dxy 0.001855 -0.001984 0.005874 -0.000508 -0.006324 -0.001245 34O 1f0 0.000070 -0.000136 0.000206 0.000111 -0.000168 0.000016 34O 1f+1 0.000329 0.000525 0.000069 -0.000335 -0.000363 0.000201 34O 1f-1 -0.000101 -0.000056 -0.000143 0.000018 0.000225 -0.000026 34O 1f+2 -0.000094 0.000069 -0.000102 -0.000184 0.000239 0.000024 34O 1f-2 0.000011 -0.000011 0.000067 0.000116 0.000019 -0.000184 34O 1f+3 0.000291 0.000720 -0.000235 -0.000414 -0.000268 0.000406 34O 1f-3 0.000085 -0.000435 -0.000090 0.000215 0.000586 0.000111 35O 1s -0.003952 0.002901 0.004219 0.004605 0.004185 -0.001822 35O 2s -0.009998 0.006684 0.010628 0.011230 0.009991 -0.004424 35O 3s 0.023041 -0.004836 -0.023033 -0.019295 -0.013441 0.005732 35O 4s -0.007377 -0.038356 -0.005272 -0.032718 -0.049277 0.028938 35O 5s 0.116607 -0.142048 -0.018149 0.062603 0.078289 0.038618 35O 1pz -0.001754 0.012024 -0.005039 -0.016668 -0.009822 0.004953 35O 1px -0.021316 -0.022474 -0.029271 -0.024233 -0.012089 0.011463 35O 1py 0.002871 0.004820 0.011488 0.014743 0.010483 -0.037216 35O 2pz -0.000687 0.007749 -0.003303 -0.009094 -0.004910 0.000241 35O 2px -0.024710 -0.020793 -0.020121 -0.010039 -0.006671 0.019168 35O 2py -0.002501 -0.001551 0.008507 0.013661 0.015837 -0.020621 35O 3pz -0.049792 -0.006388 -0.003400 -0.065313 -0.049815 0.085406 35O 3px 0.012101 -0.183081 0.008241 -0.035481 0.046009 -0.016354 35O 3py 0.017079 -0.075919 0.035949 0.044525 -0.024424 -0.081645 35O 1dz2 0.000514 -0.000289 0.000237 0.000025 0.000470 0.000199 35O 1dxz 0.001019 0.000830 0.000186 0.000008 0.001211 -0.001024 35O 1dyz 0.000310 0.000866 -0.000172 0.000015 0.000952 -0.000158 35O 1dx2y2 -0.001028 0.000346 -0.000259 -0.000014 -0.000545 0.000246 35O 1dxy -0.000369 0.001596 0.000007 0.000228 0.000940 0.000565 35O 2dz2 0.001811 0.004918 -0.000331 0.000236 -0.001355 0.000686 35O 2dxz 0.001012 0.003001 0.000090 0.002215 0.005245 -0.002197 35O 2dyz -0.000209 0.001319 -0.005121 -0.003606 0.001791 0.001560 35O 2dx2y2 -0.000992 -0.003755 0.002834 0.001835 0.002660 -0.000949 35O 2dxy -0.000958 -0.002331 -0.000186 0.003027 0.003745 0.002451 35O 1f0 0.000043 0.000162 0.000105 0.000002 -0.000290 0.000443 35O 1f+1 0.000207 0.000560 0.000062 -0.000048 -0.000082 0.000147 35O 1f-1 0.000037 0.000251 -0.000037 -0.000183 -0.000075 0.000095 35O 1f+2 -0.000018 0.000021 0.000024 0.000171 0.000341 -0.000069 35O 1f-2 -0.000031 -0.000095 -0.000144 -0.000033 0.000334 -0.000218 35O 1f+3 0.000043 0.000244 -0.000135 0.000196 0.000032 0.000170 35O 1f-3 0.000260 0.000534 0.000079 -0.000053 -0.000338 -0.000191 120 121 122 123 124 125 0.12414 0.12674 0.12763 0.13031 0.13153 0.14607 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.005305 0.001361 0.001088 -0.005220 0.004434 0.003324 0Cu 2s -0.016507 -0.004127 -0.003695 0.015662 -0.014743 -0.010348 0Cu 3s 0.041748 0.010905 0.008021 -0.042117 0.033245 0.026183 0Cu 4s 0.048890 0.011469 0.013204 -0.042675 0.051129 0.031460 0Cu 5s -0.442137 -0.018349 -0.260509 -0.007318 -0.874533 -0.053926 0Cu 6s 0.036569 -0.651424 0.548723 1.586032 1.122664 -0.899846 0Cu 1pz 0.001654 0.000179 -0.003691 -0.001313 0.003167 0.001221 0Cu 1px -0.005415 -0.000350 -0.003440 0.002797 -0.005232 -0.001375 0Cu 1py 0.001951 -0.001596 0.001771 0.001632 -0.000340 0.001689 0Cu 2pz -0.005085 -0.000370 0.010426 0.003514 -0.009089 -0.003280 0Cu 2px 0.015272 0.000974 0.009949 -0.007902 0.015531 0.004111 0Cu 2py -0.005235 0.004299 -0.005228 -0.004957 0.001021 -0.005519 0Cu 3pz 0.003237 -0.001070 0.001878 0.002595 0.000138 -0.002027 0Cu 3px 0.002694 0.000528 -0.000876 -0.001642 -0.005663 -0.001206 0Cu 3py -0.003011 0.002820 0.001257 0.001758 -0.000642 0.005130 0Cu 1dz2 -0.000993 -0.003252 0.000190 -0.000974 -0.003091 0.005380 0Cu 1dxz -0.002069 0.006211 0.002442 -0.003476 -0.004872 -0.003692 0Cu 1dyz -0.002744 -0.003406 0.004454 -0.004132 -0.001262 -0.001329 0Cu 1dx2y2 -0.000177 -0.000565 0.007029 0.006800 0.005822 -0.008823 0Cu 1dxy -0.004936 -0.001651 -0.000413 -0.004972 0.001202 0.004667 0Cu 2dz2 -0.000491 -0.002359 0.000237 -0.000652 -0.001934 0.003601 0Cu 2dxz -0.001266 0.003919 0.001520 -0.000902 -0.003114 -0.002194 0Cu 2dyz -0.000036 -0.002255 0.000233 -0.002269 -0.000356 -0.001810 0Cu 2dx2y2 0.000852 -0.000138 0.004086 0.003990 0.003136 -0.005337 0Cu 2dxy -0.004230 0.000279 -0.000959 -0.001883 0.001571 0.004778 0Cu 3dz2 -0.000698 0.002713 0.001510 0.000660 0.005806 -0.005277 0Cu 3dxz 0.001524 -0.003055 -0.000550 -0.004909 0.010456 0.000526 0Cu 3dyz -0.010500 0.002450 0.015286 -0.000678 -0.002683 0.007402 0Cu 3dx2y2 -0.006912 -0.000063 -0.004767 -0.004696 -0.010825 0.005808 0Cu 3dxy 0.009429 -0.008124 0.004650 -0.006283 -0.010010 -0.015924 0Cu 4pz -0.046716 -0.016586 -0.037473 -0.044245 -0.003358 0.013173 0Cu 4px -0.041181 0.010102 0.006860 0.008965 0.108147 0.016514 0Cu 4py 0.036747 -0.055818 -0.006129 0.014755 0.008229 -0.020491 0Cu 4dz2 0.029775 0.074934 0.002396 -0.159491 -0.092756 0.086893 0Cu 4dxz 0.206317 0.019849 -0.005933 -0.031053 -0.206129 0.081356 0Cu 4dyz 0.057222 -0.091144 -0.110095 -0.098644 -0.007898 -0.119349 0Cu 4dx2y2 -0.138299 -0.184803 0.067542 0.238470 0.209765 -0.178414 0Cu 4dxy -0.203004 0.092994 0.026578 0.205526 0.048150 0.265966 0Cu 1f0 0.000036 -0.000159 0.000113 -0.000323 0.000229 -0.000165 0Cu 1f+1 -0.000120 -0.000068 -0.000159 -0.000130 -0.000091 0.000054 0Cu 1f-1 0.000154 0.000079 -0.000055 -0.000379 -0.000009 -0.000437 0Cu 1f+2 -0.000193 -0.000249 -0.000038 0.000224 -0.000279 -0.000125 0Cu 1f-2 0.000046 -0.000137 0.000210 -0.000171 -0.000107 -0.000555 0Cu 1f+3 -0.000357 0.000194 -0.000047 0.000192 -0.000268 0.000185 0Cu 1f-3 0.000009 -0.000247 -0.000102 -0.000073 -0.000146 -0.000354 1Cu 1s 0.000121 -0.000712 0.001932 0.006551 0.002461 -0.003509 1Cu 2s -0.000873 0.002016 -0.006184 -0.019881 -0.008700 0.010729 1Cu 3s 0.000079 -0.005957 0.014908 0.052492 0.017562 -0.027998 1Cu 4s 0.006067 -0.004722 0.019938 0.056959 0.034028 -0.031766 1Cu 5s -0.286770 -0.066511 -0.272439 -0.287365 -0.823703 0.048691 1Cu 6s 1.147482 0.786368 0.279183 -1.125501 1.563899 0.916179 1Cu 1pz -0.001744 -0.000152 0.003411 -0.002926 -0.002452 0.001583 1Cu 1px 0.000799 0.000457 0.003856 0.005033 0.003688 -0.002378 1Cu 1py -0.003211 -0.002117 -0.001392 0.002235 -0.000436 0.001714 1Cu 2pz 0.005271 0.000628 -0.009726 0.008169 0.007143 -0.004327 1Cu 2px -0.002272 -0.001315 -0.011168 -0.014477 -0.011136 0.006974 1Cu 2py 0.009145 0.005765 0.004162 -0.006745 0.001340 -0.005629 1Cu 3pz -0.002460 -0.001537 -0.001142 0.002426 -0.001108 -0.002022 1Cu 3px 0.000050 0.000283 0.000910 0.000078 0.006097 -0.000926 1Cu 3py 0.000937 0.003200 -0.001471 0.002324 -0.000244 0.005364 1Cu 1dz2 -0.000381 0.002923 -0.000849 0.000175 -0.002713 -0.005461 1Cu 1dxz -0.005248 -0.006521 0.004010 0.002067 -0.005436 0.002969 1Cu 1dyz 0.000575 0.002159 0.002553 0.002062 -0.001734 0.000912 1Cu 1dx2y2 0.002079 0.001478 0.005926 -0.006281 0.007380 0.009620 1Cu 1dxy -0.000925 0.000882 -0.000994 0.004447 -0.000158 -0.003987 1Cu 2dz2 -0.001036 0.002165 -0.000353 -0.000067 -0.001737 -0.003585 1Cu 2dxz -0.003160 -0.004044 0.002241 -0.000230 -0.003081 0.001886 1Cu 2dyz 0.001241 0.001293 -0.000914 0.001313 -0.000758 0.001733 1Cu 2dx2y2 0.000178 0.000662 0.003609 -0.003278 0.004146 0.005450 1Cu 2dxy -0.000220 -0.001055 -0.001181 0.002069 0.001324 -0.004470 1Cu 3dz2 0.004908 -0.003025 0.000937 0.000570 0.005431 0.005816 1Cu 3dxz 0.003196 0.003887 -0.000476 0.007750 0.007949 -0.000235 1Cu 3dyz -0.005635 -0.002027 0.014661 -0.001967 -0.001436 -0.008683 1Cu 3dx2y2 0.004765 -0.001184 -0.004925 0.001510 -0.011484 -0.006082 1Cu 3dxy -0.000434 0.009689 0.004033 0.002284 -0.012515 0.015730 1Cu 4pz 0.017534 -0.011145 0.034164 -0.044831 0.017642 0.016264 1Cu 4px 0.016561 0.015780 -0.009310 -0.018094 -0.107571 0.005368 1Cu 4py -0.025345 -0.063242 0.013670 0.009108 -0.011851 -0.022129 1Cu 4dz2 -0.064237 -0.070795 0.027936 0.123058 -0.135894 -0.102581 1Cu 4dxz -0.014902 -0.003207 -0.005353 -0.038968 -0.211655 -0.088968 1Cu 4dyz 0.117928 0.088078 -0.128609 0.113504 -0.040274 0.103781 1Cu 4dx2y2 0.008362 0.181544 0.023378 -0.150071 0.286571 0.177904 1Cu 4dxy 0.035544 -0.114750 0.009291 -0.183831 0.137690 -0.275794 1Cu 1f0 0.000030 -0.000176 -0.000115 -0.000379 -0.000096 -0.000162 1Cu 1f+1 0.000051 -0.000031 0.000151 -0.000103 0.000122 0.000042 1Cu 1f-1 -0.000102 0.000069 -0.000003 -0.000361 0.000148 -0.000439 1Cu 1f+2 0.000064 -0.000202 0.000114 0.000304 0.000175 -0.000130 1Cu 1f-2 0.000044 -0.000158 -0.000209 -0.000101 0.000168 -0.000584 1Cu 1f+3 -0.000033 0.000222 0.000044 0.000272 0.000173 0.000183 1Cu 1f-3 0.000079 -0.000236 0.000123 -0.000033 0.000177 -0.000352 2C 1s -0.008178 0.000166 -0.002318 0.008064 -0.004635 0.001842 2C 2s -0.018704 0.000805 -0.004981 0.018245 -0.010187 0.004264 2C 3s 0.056120 -0.015868 0.003466 -0.051084 0.008158 -0.015518 2C 4s -0.106393 0.088663 0.034914 0.079377 0.054930 0.060716 2C 5s 1.444782 0.016831 0.583276 -1.812589 0.656200 -1.221187 2C 1pz -0.006253 0.029541 0.014545 -0.025098 -0.001338 -0.003742 2C 1px -0.095778 0.030775 0.054142 0.011180 -0.042191 -0.019524 2C 1py 0.036021 -0.054968 -0.035350 0.126238 0.092080 0.038820 2C 2pz -0.007536 0.038643 0.041239 -0.014765 0.051494 -0.019102 2C 2px -0.019418 0.020366 0.023517 0.002573 -0.002608 -0.011634 2C 2py 0.009883 -0.002380 0.006229 0.019708 0.046772 -0.002304 2C 3pz 0.472034 0.143543 0.186307 -0.873697 0.175983 -0.484360 2C 3px -0.583965 0.076731 0.384850 0.046065 -0.304375 -0.298457 2C 3py 0.405608 -0.205668 0.076684 0.499156 0.859138 -0.053535 2C 1dz2 -0.004141 0.001279 -0.000463 -0.000076 -0.004352 0.002215 2C 1dxz -0.006131 0.001327 0.001763 -0.001325 -0.006591 -0.002064 2C 1dyz -0.001393 0.000248 -0.004131 0.006790 -0.000578 0.006713 2C 1dx2y2 0.006277 -0.000586 -0.001208 -0.000637 0.006374 0.001186 2C 1dxy -0.008194 -0.000722 0.003329 0.011607 0.000025 -0.000739 2C 2dz2 -0.000818 0.023872 0.023866 -0.049840 -0.005403 -0.016548 2C 2dxz -0.026461 0.032489 0.034717 -0.038735 -0.023866 -0.017443 2C 2dyz 0.054083 -0.023226 -0.012413 -0.031168 0.027191 -0.017997 2C 2dx2y2 0.027266 -0.019165 -0.026855 0.032114 0.022463 0.020683 2C 2dxy -0.010725 -0.019855 -0.000525 0.037683 0.014602 0.000516 2C 1f0 0.001869 0.000547 -0.000400 -0.001912 0.000625 0.000221 2C 1f+1 0.001153 -0.002707 -0.000482 0.002453 0.002048 -0.000363 2C 1f-1 -0.003259 0.002813 0.002941 -0.002210 0.000195 -0.000971 2C 1f+2 -0.005357 0.002979 0.003180 -0.000486 -0.003294 0.000289 2C 1f-2 -0.003691 0.002432 0.001395 0.001436 -0.000805 0.000801 2C 1f+3 0.003738 0.000289 0.000822 -0.005970 -0.000383 -0.002666 2C 1f-3 0.002074 -0.003235 -0.003771 0.005961 0.002848 0.002071 3C 1s -0.003448 -0.009941 -0.001237 -0.002572 -0.003721 -0.005379 3C 2s -0.007763 -0.022410 -0.002986 -0.005378 -0.008051 -0.012205 3C 3s 0.019012 0.059262 0.008081 -0.000105 -0.003133 0.028147 3C 4s -0.013769 -0.077637 -0.024627 0.056454 0.085699 -0.118069 3C 5s 0.810014 2.079561 0.124199 0.716784 0.843739 2.940365 3C 1pz -0.077245 -0.115927 0.055015 -0.021397 0.103030 0.072662 3C 1px 0.022944 -0.048010 0.128687 -0.019845 -0.001690 0.024331 3C 1py -0.029240 -0.027014 0.048299 -0.023760 0.001998 0.008694 3C 2pz 0.002488 -0.002587 0.012110 0.002943 0.056272 0.044225 3C 2px 0.025273 0.006604 0.033732 0.002149 0.019288 0.027485 3C 2py -0.043485 -0.029258 0.015375 -0.045198 -0.070472 -0.042208 3C 3pz -0.285972 -0.369329 0.271361 0.157275 1.036402 1.398787 3C 3px 0.258826 -0.165508 0.903505 0.132268 0.151346 0.564652 3C 3py -0.389054 -0.978793 0.207864 -0.290260 -0.199606 -1.295609 3C 1dz2 -0.000845 0.004410 -0.006914 -0.001272 0.000589 0.004231 3C 1dxz 0.002275 -0.000336 0.006039 0.000134 -0.007815 -0.010465 3C 1dyz 0.004832 0.011412 0.000316 0.001772 -0.000673 0.010793 3C 1dx2y2 -0.000244 -0.003003 0.010840 0.002992 0.007169 0.014961 3C 1dxy 0.002266 0.004083 0.000374 0.000555 0.002422 0.009753 3C 2dz2 -0.013968 0.002307 -0.037516 0.001559 0.002533 -0.015757 3C 2dxz 0.043443 0.043006 0.012893 0.009262 -0.026987 0.002902 3C 2dyz 0.014639 -0.017739 -0.031553 0.010757 -0.031843 -0.056849 3C 2dx2y2 -0.040954 -0.082444 0.067159 -0.035568 0.005088 -0.014158 3C 2dxy -0.012598 -0.030345 0.002753 -0.009103 -0.006281 -0.022867 3C 1f0 -0.001826 -0.005210 0.005817 -0.003237 -0.000946 -0.000839 3C 1f+1 -0.006265 -0.009269 0.002981 -0.002147 0.003402 -0.000688 3C 1f-1 -0.000068 -0.001639 -0.003208 0.001152 0.000141 -0.002582 3C 1f+2 -0.000591 0.000219 0.002234 -0.001573 -0.001077 0.000310 3C 1f-2 0.001969 0.000002 -0.002316 0.000364 -0.003034 -0.004042 3C 1f+3 0.001799 -0.001226 0.005721 -0.000735 -0.000155 0.001847 3C 1f-3 0.001380 -0.000612 -0.001009 0.000927 -0.002515 -0.003801 4C 1s 0.006355 -0.001919 0.002292 -0.001733 0.008395 -0.002298 4C 2s 0.014048 -0.004206 0.005374 -0.002813 0.018697 -0.004419 4C 3s -0.011884 0.009605 -0.005552 -0.032978 0.010388 -0.019142 4C 4s -0.125009 0.009512 -0.059021 0.308388 -0.295902 0.211601 4C 5s -0.840434 -0.266354 -0.734891 0.221721 -1.588252 0.315599 4C 1pz 0.045853 0.004979 0.006577 -0.021174 0.056189 -0.009197 4C 1px -0.017260 0.000220 0.016987 0.037083 0.008217 -0.012632 4C 1py 0.011890 -0.009508 0.006632 -0.054796 -0.028057 -0.043167 4C 2pz 0.048378 0.029248 0.035171 -0.066210 0.017362 -0.029213 4C 2px 0.019063 0.051678 0.021529 -0.008783 -0.010400 -0.016717 4C 2py 0.050727 -0.037105 0.010165 -0.094577 -0.046507 -0.061617 4C 3pz 0.392532 -0.050685 0.148977 -0.459166 0.248801 -0.583814 4C 3px 0.127284 -0.019704 -0.020974 -0.039779 0.043791 -0.187762 4C 3py 0.088145 0.302970 0.170379 -0.591709 -0.163671 -0.409084 4C 1dz2 -0.001498 0.000497 0.000953 0.005419 0.003194 -0.000397 4C 1dxz 0.005947 0.000706 -0.002280 -0.005884 0.002098 0.000769 4C 1dyz -0.000124 0.000531 0.001402 0.005182 0.005199 0.002972 4C 1dx2y2 -0.000049 0.000382 -0.000875 0.005573 0.002145 0.004052 4C 1dxy 0.002254 0.000586 -0.001499 0.001739 0.003744 0.003809 4C 2dz2 -0.006052 -0.020464 -0.010762 0.033825 0.008539 0.010419 4C 2dxz 0.037347 -0.002150 -0.005703 -0.011793 0.022609 0.004499 4C 2dyz -0.004344 -0.001633 -0.010243 0.016912 -0.014973 0.012514 4C 2dx2y2 -0.013138 0.000959 0.001110 0.002595 -0.031706 -0.000499 4C 2dxy 0.013635 0.006276 -0.010415 -0.005365 -0.023669 0.005317 4C 1f0 0.002050 0.000764 -0.000039 -0.004429 0.001683 -0.001626 4C 1f+1 0.001100 -0.000609 0.001188 -0.002369 0.004212 -0.003485 4C 1f-1 -0.000052 0.000628 0.001370 -0.001118 0.002785 -0.001957 4C 1f+2 -0.004877 0.000467 0.000753 0.002107 -0.006421 0.000959 4C 1f-2 -0.001326 0.002250 0.001742 -0.001176 -0.000764 -0.000417 4C 1f+3 -0.000165 -0.001930 -0.000891 0.001467 -0.000046 -0.000738 4C 1f-3 0.000091 0.000234 0.000860 -0.000592 0.004104 -0.000613 5C 1s 0.004693 0.005099 0.004662 0.000734 0.008921 0.017002 5C 2s 0.010617 0.010156 0.010333 0.001495 0.020025 0.037415 5C 3s -0.026204 0.030531 -0.005193 0.017550 0.003847 -0.019981 5C 4s -0.016763 -0.415686 -0.079922 -0.122295 -0.264775 -0.452412 5C 5s -0.694896 -0.531917 -0.458879 -0.713015 -1.846243 -2.141323 5C 1pz 0.019586 0.065439 -0.018280 -0.012130 -0.028233 0.014533 5C 1px 0.002685 0.014828 0.028752 0.025457 -0.004149 0.013149 5C 1py -0.004710 -0.014612 -0.016144 -0.022459 -0.058115 -0.112355 5C 2pz 0.034466 0.092521 -0.015330 -0.030521 -0.043500 0.033107 5C 2px 0.038703 0.060650 0.008465 -0.003578 0.008185 0.036517 5C 2py -0.071269 -0.081661 0.011520 -0.056424 -0.028905 -0.176027 5C 3pz 0.288502 0.564475 -0.151660 0.327633 -0.097252 0.853373 5C 3px -0.089079 0.324835 -0.034443 0.217096 0.170907 0.577701 5C 3py -0.076200 -0.407528 -0.110303 -0.273094 -0.412344 -1.573574 5C 1dz2 0.001210 0.005843 -0.001809 -0.000043 -0.004711 -0.001814 5C 1dxz 0.001657 0.004105 -0.002507 -0.000744 -0.000375 0.000792 5C 1dyz -0.000567 0.006847 -0.004610 -0.000958 -0.005271 0.003154 5C 1dx2y2 -0.000430 -0.001044 -0.004271 -0.002462 -0.001069 -0.001301 5C 1dxy 0.000759 0.000027 0.004442 0.001500 -0.004746 -0.001603 5C 2dz2 0.006794 0.021643 0.010183 0.015261 0.014472 0.013385 5C 2dxz -0.019999 -0.002315 -0.000746 -0.000083 0.018628 0.001386 5C 2dyz 0.012593 0.029606 -0.006571 0.002037 0.034270 0.015959 5C 2dx2y2 0.027065 0.025711 -0.033702 -0.001495 -0.010499 -0.004457 5C 2dxy 0.012456 0.011497 0.011756 0.005514 -0.009229 0.002677 5C 1f0 -0.000003 0.000385 -0.000175 -0.000001 -0.000139 -0.000391 5C 1f+1 -0.001013 0.000994 0.000954 0.002617 0.002819 0.003586 5C 1f-1 0.001733 0.002381 -0.002040 0.000570 -0.001897 -0.001427 5C 1f+2 -0.001776 -0.002663 0.002417 -0.002049 -0.001793 -0.003524 5C 1f-2 0.000655 -0.002077 -0.002091 -0.000795 -0.005616 -0.005501 5C 1f+3 -0.000067 0.003029 0.004178 0.002901 0.003973 0.004339 5C 1f-3 0.000950 -0.004032 -0.000039 -0.000701 -0.003878 -0.003792 6C 1s 0.008730 -0.003361 0.005043 0.002367 0.009031 -0.016735 6C 2s 0.019208 -0.006307 0.011052 0.005468 0.020195 -0.036860 6C 3s -0.012856 -0.034131 -0.002387 -0.016355 0.009676 0.021972 6C 4s -0.248841 0.382935 -0.117092 0.025010 -0.304480 0.435885 6C 5s -1.288478 0.317040 -0.457735 0.055332 -2.024224 2.026515 6C 1pz -0.037180 0.063373 0.010299 -0.004922 0.030153 0.014019 6C 1px -0.045912 0.008701 -0.026402 0.028158 -0.007469 0.012065 6C 1py 0.025697 -0.008492 0.016331 -0.003140 0.064410 -0.107338 6C 2pz -0.081800 0.085207 0.002292 -0.017201 0.049848 0.031224 6C 2px -0.059381 0.051685 -0.014428 -0.006686 -0.010081 0.032868 6C 2py 0.105010 -0.070262 -0.008430 -0.042507 0.047667 -0.166340 6C 3pz -0.497468 0.529567 0.131290 0.314863 -0.029607 0.808945 6C 3px -0.098916 0.328060 0.006223 0.146621 -0.265028 0.551877 6C 3py 0.535283 -0.324088 0.136414 -0.112928 0.517450 -1.493081 6C 1dz2 0.004226 -0.005829 -0.001220 -0.001409 -0.004378 0.001841 6C 1dxz 0.000498 -0.004231 -0.001851 0.000856 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-0.005279 -0.000351 32O 2dxy 0.001691 0.001539 0.001779 -0.002342 0.000391 0.005185 32O 1f0 -0.000313 0.000010 -0.000539 0.000264 -0.000270 -0.000453 32O 1f+1 0.000234 0.000378 -0.000431 0.000039 0.000343 -0.000014 32O 1f-1 -0.000484 -0.000599 0.000304 0.000228 -0.000515 -0.000822 32O 1f+2 0.000178 0.000402 -0.000277 -0.000053 0.000203 0.000254 32O 1f-2 -0.000446 -0.000215 -0.000327 0.000808 -0.000157 -0.000714 32O 1f+3 0.000027 0.000127 -0.000032 0.000071 -0.000156 0.000401 32O 1f-3 0.000083 0.000113 0.000241 0.000266 -0.000000 0.000300 33O 1s -0.000042 -0.000889 -0.001872 0.010936 -0.003124 -0.001017 33O 2s 0.000406 -0.002081 -0.004666 0.027273 -0.007486 -0.002364 33O 3s -0.008443 0.002050 0.009097 -0.055813 0.008931 0.001350 33O 4s 0.042499 0.018918 -0.000019 -0.032536 0.030035 0.021629 33O 5s -0.113312 -0.050379 0.118263 -0.129123 0.290992 -0.065785 33O 1pz -0.028852 0.004583 0.003911 -0.004553 0.008275 0.007857 33O 1px 0.005732 0.015619 -0.001609 -0.003501 -0.019824 0.016435 33O 1py 0.011617 -0.023888 0.010911 0.022037 -0.051986 0.005323 33O 2pz -0.021330 0.009300 0.003341 0.008077 0.015691 0.006104 33O 2px 0.005361 0.012438 0.000342 -0.008897 -0.031248 0.005198 33O 2py 0.010626 -0.010824 -0.001842 0.019161 -0.041630 0.007256 33O 3pz -0.057878 -0.056045 0.041108 0.024476 0.098336 0.029226 33O 3px 0.005058 0.053932 -0.054360 -0.083072 -0.089980 0.050039 33O 3py 0.006352 -0.081076 0.081989 0.051710 -0.072137 0.022584 33O 1dz2 -0.000032 0.000247 -0.000505 0.000493 -0.000959 -0.000278 33O 1dxz 0.000434 -0.000099 0.000359 -0.000038 0.000688 0.000094 33O 1dyz -0.000686 -0.000273 -0.000584 -0.000151 0.000255 -0.000903 33O 1dx2y2 0.000045 -0.000086 -0.000215 -0.000067 0.000564 0.000167 33O 1dxy 0.000053 0.000281 0.000385 0.000433 0.000096 0.000568 33O 2dz2 -0.001370 -0.000775 -0.000476 0.002440 -0.003624 -0.001022 33O 2dxz 0.003810 0.004288 -0.002615 -0.007218 -0.003351 -0.001317 33O 2dyz -0.003938 -0.000985 -0.002306 -0.003672 0.006117 -0.003163 33O 2dx2y2 0.000664 -0.001829 0.002898 0.005107 0.005183 0.002399 33O 2dxy 0.001213 0.000773 0.001321 -0.001695 0.002184 -0.000659 33O 1f0 0.000078 0.000133 -0.000261 -0.000236 -0.000408 -0.000179 33O 1f+1 0.000339 0.000321 0.000034 -0.000429 0.000190 0.000047 33O 1f-1 -0.000260 -0.000139 0.000033 -0.000069 0.000403 -0.000277 33O 1f+2 -0.000185 -0.000307 0.000142 0.000666 0.000695 0.000113 33O 1f-2 0.000179 0.000246 0.000039 -0.000060 -0.000346 0.000308 33O 1f+3 -0.000147 -0.000216 0.000210 0.000202 0.000707 0.000153 33O 1f-3 0.000108 0.000069 0.000174 -0.000132 -0.000033 0.000089 34O 1s 0.006428 -0.000719 0.002976 -0.008752 -0.000056 -0.000005 34O 2s 0.015963 -0.001983 0.007897 -0.021679 0.000265 -0.000590 34O 3s -0.031515 0.007145 -0.023902 0.041112 -0.008571 0.012069 34O 4s -0.021701 -0.011303 0.034798 0.039355 0.031533 -0.060871 34O 5s -0.045954 0.145676 -0.080060 0.160612 0.151623 0.175548 34O 1pz 0.034961 -0.043258 -0.030747 -0.028554 -0.033937 0.004773 34O 1px -0.008286 0.006314 -0.006694 -0.016535 0.026000 -0.010842 34O 1py 0.023654 0.006965 0.011786 -0.010981 0.006667 0.014052 34O 2pz 0.023314 -0.031729 -0.018363 -0.021092 -0.030387 0.010235 34O 2px -0.002163 0.005988 0.008969 -0.011139 0.038479 -0.028298 34O 2py 0.015776 0.009003 0.006095 -0.010979 0.006351 0.013573 34O 3pz 0.075255 -0.087195 -0.093261 -0.049912 -0.037811 -0.044983 34O 3px 0.021565 -0.009396 0.009346 -0.066396 0.138269 0.022273 34O 3py 0.015125 -0.008694 0.012817 0.024639 -0.068431 0.105047 34O 1dz2 0.000035 -0.000485 -0.000522 0.000509 0.000092 -0.000022 34O 1dxz -0.000031 0.000995 0.000061 -0.000476 -0.000066 0.000693 34O 1dyz -0.000141 -0.000900 -0.000132 0.000286 -0.000564 0.000255 34O 1dx2y2 -0.000204 0.000040 -0.000217 -0.000273 0.000286 -0.000450 34O 1dxy 0.000220 -0.000208 -0.000024 0.000284 0.001648 -0.002416 34O 2dz2 -0.002191 -0.000690 -0.002385 0.002504 -0.004162 -0.002007 34O 2dxz -0.003177 0.003388 -0.000229 -0.000718 -0.000599 0.000458 34O 2dyz 0.005366 -0.005630 -0.002419 -0.001388 -0.005020 0.002499 34O 2dx2y2 0.000379 -0.002405 0.000845 -0.003610 0.008190 -0.002284 34O 2dxy 0.001009 -0.000324 -0.000056 0.004334 0.002698 -0.004208 34O 1f0 0.000157 -0.000300 0.000017 0.000019 0.000108 -0.000200 34O 1f+1 0.000083 -0.000217 -0.000350 0.000336 -0.000968 0.000199 34O 1f-1 0.000023 0.000182 0.000208 -0.000103 0.000025 0.000247 34O 1f+2 -0.000193 0.000205 0.000084 -0.000041 -0.000292 0.000261 34O 1f-2 0.000113 -0.000333 0.000058 0.000020 -0.000400 -0.000114 34O 1f+3 0.000065 0.000242 -0.000220 0.000188 -0.001021 0.000588 34O 1f-3 -0.000058 -0.000010 -0.000004 -0.000546 -0.000127 0.000753 35O 1s 0.001436 0.000961 0.001652 -0.003725 -0.004036 0.008138 35O 2s 0.004069 0.002578 0.003853 -0.008841 -0.009800 0.020424 35O 3s -0.015056 -0.008171 -0.003820 0.009785 0.013403 -0.042824 35O 4s 0.030534 0.011338 -0.028763 0.048123 0.031883 -0.013605 35O 5s -0.179275 -0.010224 0.084469 -0.034050 0.407136 -0.293751 35O 1pz 0.012078 0.015346 -0.021151 0.016159 -0.007314 0.009574 35O 1px 0.010363 0.010865 -0.009682 -0.009598 0.026408 0.003106 35O 1py 0.006492 -0.021991 0.020514 0.006708 -0.027956 -0.001948 35O 2pz 0.012392 0.021732 -0.023274 0.012606 -0.004860 0.005623 35O 2px 0.002651 0.011492 -0.006440 0.001056 0.042774 -0.002284 35O 2py 0.006650 -0.005885 0.007981 0.006000 -0.012263 0.006760 35O 3pz 0.028736 -0.019737 0.013667 0.056024 0.020691 0.039582 35O 3px 0.022969 0.049309 0.008780 -0.002656 0.200756 0.017558 35O 3py 0.019968 -0.064257 0.087717 0.054726 0.006277 -0.027508 35O 1dz2 -0.000135 0.000083 -0.000133 -0.000292 0.000533 0.000048 35O 1dxz -0.000261 0.000171 -0.000467 -0.000972 -0.001180 0.000525 35O 1dyz -0.000540 -0.000035 0.000094 -0.001173 -0.000218 0.000007 35O 1dx2y2 0.000505 0.000080 -0.000182 0.000874 -0.000821 0.000617 35O 1dxy -0.000839 -0.000597 0.000086 -0.001490 -0.000021 -0.000157 35O 2dz2 -0.002140 0.000210 -0.001225 -0.004361 -0.002185 -0.001055 35O 2dxz -0.003223 -0.000675 0.000026 -0.002631 -0.004813 0.001928 35O 2dyz -0.002775 -0.000753 -0.002168 -0.002954 0.003816 -0.002357 35O 2dx2y2 -0.002316 -0.000855 0.003521 0.003022 0.005178 0.001417 35O 2dxy -0.004826 -0.001159 0.001545 -0.001379 0.007772 -0.000490 35O 1f0 0.000105 0.000100 -0.000109 0.000128 0.000444 -0.000145 35O 1f+1 -0.000141 -0.000092 -0.000038 -0.000401 -0.000450 -0.000158 35O 1f-1 0.000040 -0.000019 0.000027 -0.000093 -0.000191 -0.000063 35O 1f+2 -0.000114 0.000100 -0.000102 -0.000102 -0.000504 0.000218 35O 1f-2 -0.000199 -0.000075 0.000186 -0.000444 -0.000037 -0.000002 35O 1f+3 -0.000290 -0.000063 -0.000062 -0.000475 -0.000163 -0.000322 35O 1f-3 0.000136 0.000041 -0.000167 0.000077 -0.001104 -0.000167 126 127 128 129 130 131 0.14806 0.14979 0.15332 0.16863 0.17138 0.17250 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000645 0.001294 0.005274 -0.002796 -0.003282 -0.000093 0Cu 2s -0.002130 -0.004108 -0.014250 0.008525 0.010176 0.000117 0Cu 3s 0.004866 0.010054 0.045307 -0.022331 -0.025928 -0.001035 0Cu 4s 0.007373 0.013179 0.024894 -0.024167 -0.030715 0.000602 0Cu 5s -0.100974 -0.034284 0.548146 0.392536 0.259472 -0.484091 0Cu 6s 0.125422 -0.360110 -1.131495 -0.815951 -0.404721 1.028283 0Cu 1pz 0.001748 0.001997 0.005628 -0.000037 0.012055 0.005938 0Cu 1px -0.000587 0.000591 -0.022290 0.003827 0.008378 -0.009065 0Cu 1py 0.000130 -0.000654 -0.011160 0.012417 -0.001339 0.009614 0Cu 2pz -0.005180 -0.006339 -0.015721 0.000189 -0.033934 -0.017450 0Cu 2px 0.001633 -0.001819 0.062800 -0.010985 -0.023852 0.027017 0Cu 2py -0.000416 0.001610 0.032494 -0.035002 0.003783 -0.028667 0Cu 3pz 0.001309 0.004584 -0.004534 -0.000805 -0.008312 0.003294 0Cu 3px 0.000424 0.000815 0.013335 -0.000405 -0.002805 -0.009736 0Cu 3py 0.000351 0.002254 -0.002684 -0.007847 0.000870 0.007909 0Cu 1dz2 0.003821 -0.004182 0.003201 0.004535 0.010887 0.010059 0Cu 1dxz -0.005483 0.008070 0.013977 -0.001491 -0.014737 0.001731 0Cu 1dyz 0.013396 -0.003922 -0.001446 0.005443 -0.008980 0.007701 0Cu 1dx2y2 -0.001350 -0.001584 -0.019291 0.000540 -0.009151 -0.009601 0Cu 1dxy 0.004016 0.004923 0.008760 -0.019157 0.000596 -0.029900 0Cu 2dz2 0.002883 -0.003103 0.002693 0.002035 0.001895 0.004635 0Cu 2dxz -0.001822 0.005984 0.007256 0.000625 -0.002801 0.001962 0Cu 2dyz 0.006403 -0.002261 0.000181 0.000926 -0.003497 0.001667 0Cu 2dx2y2 0.000453 -0.000575 -0.009130 -0.001516 -0.002195 -0.005548 0Cu 2dxy 0.002487 0.003965 0.000715 -0.004018 -0.000514 -0.008598 0Cu 3dz2 0.003002 0.006828 -0.004383 0.000438 0.023242 0.011164 0Cu 3dxz -0.006772 -0.012728 0.000757 -0.010715 -0.030846 0.004680 0Cu 3dyz 0.023942 0.002057 -0.004374 0.012158 -0.006143 0.015566 0Cu 3dx2y2 -0.004922 -0.001545 -0.005762 0.013987 -0.014062 -0.013806 0Cu 3dxy 0.005364 -0.008362 0.020259 -0.035196 0.006266 -0.046527 0Cu 4pz -0.014770 -0.024567 0.110472 0.011099 0.142113 -0.030751 0Cu 4px -0.004952 0.006994 -0.365106 0.006100 0.071044 0.145990 0Cu 4py -0.000982 -0.015142 -0.036519 0.139042 -0.016503 -0.055426 0Cu 4dz2 0.182935 -0.096422 0.210131 -0.060569 -0.173209 -0.133994 0Cu 4dxz 0.075782 0.264957 0.205337 0.005832 0.250629 -0.110891 0Cu 4dyz 0.293667 0.139848 0.089425 -0.027619 0.278224 -0.062668 0Cu 4dx2y2 0.134662 0.057954 -0.281333 0.084275 0.186841 0.273540 0Cu 4dxy 0.168315 0.121983 -0.421848 0.416047 -0.003411 0.735562 0Cu 1f0 0.000118 0.000049 0.000356 -0.000436 0.000129 -0.000167 0Cu 1f+1 -0.000175 -0.000355 -0.000144 -0.000045 -0.000425 -0.000137 0Cu 1f-1 0.000121 -0.000423 0.000102 -0.000687 -0.000479 -0.000347 0Cu 1f+2 0.000121 0.000623 -0.000327 0.000197 0.001029 -0.000011 0Cu 1f-2 -0.000355 0.000136 -0.000028 -0.000551 0.000493 -0.000287 0Cu 1f+3 -0.000021 -0.000298 -0.000542 0.000381 -0.000493 0.000146 0Cu 1f-3 0.000164 -0.000156 -0.000147 -0.000329 0.000116 -0.000278 1Cu 1s 0.000476 -0.001547 0.005689 0.002991 0.003416 -0.003316 1Cu 2s -0.001588 0.004717 -0.015354 -0.009034 -0.010477 0.010056 1Cu 3s 0.003565 -0.012371 0.048933 0.024051 0.027209 -0.026608 1Cu 4s 0.005667 -0.013866 0.027966 0.025449 0.031328 -0.029370 1Cu 5s -0.097913 0.001893 0.500065 -0.344089 -0.244335 -0.268200 1Cu 6s 0.168907 0.422441 -0.962912 0.694555 0.353989 0.804870 1Cu 1pz -0.001738 0.002412 -0.005520 0.000764 0.013184 -0.003185 1Cu 1px 0.000475 -0.000508 0.022657 0.002661 0.008869 0.005753 1Cu 1py -0.000050 -0.001304 0.011169 0.014341 -0.001343 -0.007546 1Cu 2pz 0.005206 -0.007535 0.015403 -0.002191 -0.037442 0.009670 1Cu 2px -0.001302 0.001260 -0.063953 -0.007476 -0.025313 -0.017536 1Cu 2py 0.000167 0.003531 -0.032644 -0.040892 0.003784 0.022937 1Cu 3pz -0.001705 0.004455 0.004549 -0.000216 -0.006764 -0.004655 1Cu 3px -0.000490 0.001620 -0.012710 -0.001958 -0.002825 0.010061 1Cu 3py -0.000189 0.001894 0.003433 -0.005532 0.001073 -0.009806 1Cu 1dz2 0.001962 0.003480 0.002663 -0.005488 -0.012075 0.008680 1Cu 1dxz -0.004683 -0.008772 0.013084 0.001415 0.015749 0.004422 1Cu 1dyz 0.009388 0.003380 -0.001399 -0.006502 0.008140 0.007333 1Cu 1dx2y2 -0.001223 0.002502 -0.017795 0.000227 0.009163 -0.009947 1Cu 1dxy 0.002287 -0.005556 0.008369 0.022910 -0.000555 -0.026026 1Cu 2dz2 0.001685 0.002745 0.002265 -0.002514 -0.002296 0.004102 1Cu 2dxz -0.001307 -0.006191 0.006422 -0.000859 0.002920 0.002304 1Cu 2dyz 0.003863 0.001785 0.000186 -0.001098 0.002845 0.001772 1Cu 2dx2y2 0.000580 0.000927 -0.007979 0.002138 0.002200 -0.005298 1Cu 2dxy 0.001362 -0.004103 0.000481 0.004853 0.000331 -0.007676 1Cu 3dz2 0.002629 -0.007050 -0.004945 -0.001879 -0.025257 0.009616 1Cu 3dxz -0.006929 0.012855 0.000554 0.009305 0.030459 0.011290 1Cu 3dyz 0.022081 -0.001622 -0.004446 -0.014296 0.005365 0.013027 1Cu 3dx2y2 -0.005699 0.001330 -0.004491 -0.011538 0.015584 -0.016296 1Cu 3dxy 0.005148 0.007258 0.020878 0.041392 -0.004472 -0.038181 1Cu 4pz 0.017347 -0.017108 -0.111231 0.006544 0.137017 0.058698 1Cu 4px 0.005275 -0.012978 0.367908 0.029231 0.082578 -0.167410 1Cu 4py 0.000093 -0.014906 0.033434 0.129538 -0.020297 0.079855 1Cu 4dz2 0.177701 0.094390 0.208046 0.077185 0.194078 -0.152729 1Cu 4dxz 0.081855 -0.276127 0.184791 0.013944 -0.264999 -0.191775 1Cu 4dyz 0.298964 -0.137883 0.081479 0.037391 -0.303342 -0.100686 1Cu 4dx2y2 0.147560 -0.039627 -0.272577 -0.121833 -0.213250 0.304470 1Cu 4dxy 0.159507 -0.092477 -0.427533 -0.529995 -0.026061 0.658968 1Cu 1f0 -0.000130 0.000062 -0.000368 -0.000485 0.000152 0.000164 1Cu 1f+1 0.000194 -0.000356 0.000125 -0.000071 -0.000442 0.000032 1Cu 1f-1 -0.000130 -0.000438 -0.000158 -0.000777 -0.000556 0.000166 1Cu 1f+2 -0.000158 0.000613 0.000359 0.000170 0.001095 0.000051 1Cu 1f-2 0.000342 0.000152 0.000015 -0.000625 0.000502 0.000172 1Cu 1f+3 0.000043 -0.000326 0.000524 0.000408 -0.000531 -0.000214 1Cu 1f-3 -0.000185 -0.000167 0.000144 -0.000371 0.000105 0.000127 2C 1s -0.005035 0.005863 -0.000996 -0.001419 -0.001471 -0.002184 2C 2s -0.011469 0.013533 -0.002276 -0.003011 -0.003155 -0.004232 2C 3s 0.012264 -0.039338 0.001345 -0.012143 -0.014914 -0.029179 2C 4s -0.018665 0.162905 -0.013673 0.103749 0.093351 0.223791 2C 5s 3.445054 -3.016806 0.367129 -0.293129 0.159146 0.074169 2C 1pz 0.034763 -0.005319 0.065131 0.067089 0.097568 0.076948 2C 1px 0.008892 0.017697 0.041978 0.003521 0.030961 0.027825 2C 1py 0.019073 -0.068983 0.018835 0.029502 -0.005013 -0.037057 2C 2pz 0.134409 -0.041814 0.013275 0.079967 0.105831 0.129311 2C 2px 0.026954 -0.001382 0.024212 0.014448 0.035452 0.007558 2C 2py 0.086312 -0.050932 0.015510 0.048984 0.036331 0.030121 2C 3pz 1.616538 -1.417501 0.746557 0.444012 0.941623 0.291049 2C 3px 0.257580 -0.148233 0.263065 -0.250651 0.134592 0.155601 2C 3py 1.166556 -1.366284 0.321793 0.361186 0.162629 0.127642 2C 1dz2 -0.010938 0.014473 -0.006227 -0.004763 -0.004434 0.002812 2C 1dxz -0.006492 0.008247 0.000652 -0.002622 0.001548 -0.002918 2C 1dyz -0.013934 0.015657 -0.009941 -0.002901 -0.010827 -0.000148 2C 1dx2y2 0.006404 -0.007417 0.000999 0.004569 0.001665 0.002242 2C 1dxy -0.002511 0.000776 0.001568 -0.001442 -0.003333 -0.004172 2C 2dz2 0.046896 -0.023335 -0.006674 -0.001093 0.005770 0.016168 2C 2dxz 0.027727 0.002103 0.000895 0.001030 0.012561 0.033108 2C 2dyz 0.046169 -0.051424 -0.025965 -0.007778 -0.012947 -0.026445 2C 2dx2y2 -0.021180 -0.002951 -0.001361 0.001057 -0.002805 -0.015832 2C 2dxy 0.006991 -0.019028 -0.006446 -0.006545 -0.009683 -0.014193 2C 1f0 0.001431 -0.000453 0.000379 0.000096 0.001734 0.000843 2C 1f+1 0.001866 -0.003145 -0.001470 -0.001530 -0.001407 -0.003271 2C 1f-1 0.005482 -0.001616 0.001027 0.002579 0.003676 0.006031 2C 1f+2 -0.001690 0.003511 0.001632 0.000094 0.001482 0.003956 2C 1f-2 0.000376 0.002436 0.002593 0.002785 0.004086 0.004620 2C 1f+3 0.002625 -0.002988 -0.001148 -0.001322 -0.000897 -0.002050 2C 1f-3 -0.002032 0.000131 -0.000349 0.000297 -0.000970 -0.002897 3C 1s 0.002785 0.001089 -0.000899 0.001029 -0.001564 -0.001303 3C 2s 0.006202 0.002548 -0.001900 0.002037 -0.003159 -0.002406 3C 3s 0.004480 -0.008922 -0.003848 0.022649 -0.019164 -0.023961 3C 4s -0.016812 0.052329 0.007881 -0.112026 0.152206 0.167045 3C 5s -2.969594 -1.148730 0.289263 -0.359754 -0.562499 0.423965 3C 1pz -0.002582 0.034588 0.005078 0.009291 0.031395 -0.029026 3C 1px -0.006375 0.000281 0.009988 -0.016739 0.002275 -0.019579 3C 1py 0.036884 0.015998 -0.078280 0.111884 -0.076588 -0.064027 3C 2pz -0.062527 -0.006310 0.006763 -0.044363 0.046585 0.038562 3C 2px -0.049372 -0.012247 0.010384 -0.031113 0.025905 0.010589 3C 2py 0.126153 0.031238 -0.026397 0.135493 -0.091595 -0.102459 3C 3pz -0.909855 -0.036769 0.255193 -0.130315 0.424497 -0.077634 3C 3px -0.561691 -0.266696 0.121474 -0.646091 -0.074341 0.203583 3C 3py 1.459613 0.598854 -0.846739 1.033670 -0.332871 -0.336787 3C 1dz2 -0.001633 0.000302 0.003680 0.000635 0.001519 -0.003346 3C 1dxz 0.005123 -0.001017 -0.004739 -0.000222 -0.004595 0.003431 3C 1dyz -0.010892 -0.006969 0.008495 -0.011779 0.002467 0.001674 3C 1dx2y2 -0.010275 -0.002490 0.002229 -0.004332 0.003900 0.000195 3C 1dxy -0.007334 -0.002977 0.006115 -0.007555 0.001692 -0.000740 3C 2dz2 0.008137 -0.002128 0.000632 -0.003068 0.004654 0.018365 3C 2dxz -0.022448 -0.019294 0.005228 -0.004250 -0.004233 -0.005775 3C 2dyz 0.032775 0.014355 0.022102 -0.012944 0.013359 0.015337 3C 2dx2y2 0.054167 0.022429 0.001773 0.023919 -0.005344 -0.034192 3C 2dxy 0.028104 0.013937 0.009122 0.000417 0.005424 0.004134 3C 1f0 0.004258 0.001671 -0.000817 0.004321 -0.002149 -0.004741 3C 1f+1 0.002481 0.002390 0.000072 0.000314 0.001250 -0.000163 3C 1f-1 0.000001 0.001005 0.001180 -0.002850 0.001448 0.002695 3C 1f+2 0.003205 -0.000164 -0.002740 0.005078 -0.004315 -0.004361 3C 1f-2 0.002336 0.001035 0.001552 -0.000760 0.000500 0.000961 3C 1f+3 -0.002202 -0.000303 0.000860 -0.000977 0.000629 -0.001700 3C 1f-3 0.001808 0.000499 0.001591 -0.001278 0.001991 0.002274 4C 1s 0.017509 -0.019042 0.018476 0.013991 0.017750 0.006462 4C 2s 0.038439 -0.041976 0.041775 0.031859 0.040314 0.014575 4C 3s -0.010637 0.031185 -0.087632 -0.074892 -0.074684 0.013628 4C 4s -0.465589 0.461081 -0.133445 0.049799 -0.071392 -0.231843 4C 5s -2.876297 2.152937 -0.952587 -1.215132 -1.922722 -1.951903 4C 1pz 0.089709 -0.106930 -0.000480 0.015347 0.002742 0.002583 4C 1px 0.014381 -0.031118 0.023031 0.023101 0.010944 -0.039790 4C 1py 0.037278 -0.026017 0.021724 -0.011851 0.051852 0.005445 4C 2pz 0.173225 -0.164175 -0.004759 0.075920 0.018886 -0.037835 4C 2px 0.032291 -0.058636 0.012102 0.019040 0.020326 -0.068414 4C 2py 0.077409 -0.055198 0.019583 -0.006161 0.094777 -0.026865 4C 3pz 1.827072 -1.544755 0.453585 -0.145724 0.152657 0.170847 4C 3px 0.251774 -0.354591 0.377905 0.129898 0.236094 -0.559910 4C 3py 1.177178 -0.978915 0.420568 0.054625 0.029487 -0.171413 4C 1dz2 0.002214 -0.001323 0.001349 0.004299 -0.000903 -0.000468 4C 1dxz 0.002015 -0.001024 -0.005563 -0.002006 -0.006348 0.001343 4C 1dyz 0.002183 0.001798 0.002799 0.006546 0.010295 0.009464 4C 1dx2y2 -0.001551 0.000054 0.002838 0.008711 0.003912 0.006097 4C 1dxy 0.000665 0.000627 0.001473 0.005508 0.004553 0.006706 4C 2dz2 -0.033263 -0.000411 0.020928 -0.018889 -0.007005 -0.014420 4C 2dxz -0.018282 -0.006278 -0.003636 -0.034404 -0.004078 -0.005509 4C 2dyz -0.049989 0.010447 0.038682 0.007133 -0.012660 -0.011247 4C 2dx2y2 0.013491 0.009279 -0.001102 0.014202 0.014842 -0.007513 4C 2dxy -0.013199 0.008416 0.018325 0.004105 0.002866 -0.023590 4C 1f0 0.003061 -0.001283 -0.001503 -0.000371 0.000545 0.003894 4C 1f+1 0.003823 -0.003581 -0.000447 -0.004073 -0.000661 0.001554 4C 1f-1 0.007250 -0.003954 -0.000410 0.000678 0.001722 0.004093 4C 1f+2 -0.005861 0.005422 0.002793 0.002757 0.000803 -0.003200 4C 1f-2 0.002495 -0.001285 0.001398 0.000979 0.000257 0.000049 4C 1f+3 -0.000493 0.000653 0.001298 -0.000340 0.001519 -0.002419 4C 1f-3 0.003656 -0.004026 -0.000714 -0.001308 -0.003110 0.001891 5C 1s -0.014072 -0.004444 0.018739 -0.019996 0.014390 0.004060 5C 2s -0.030815 -0.009331 0.042355 -0.045390 0.032798 0.009004 5C 3s 0.005811 -0.007022 -0.085358 0.083630 -0.075949 0.019225 5C 4s 0.382181 0.201663 -0.158327 0.085283 0.053637 -0.190411 5C 5s 2.460974 0.508290 -1.010186 2.314886 -1.286711 -1.443716 5C 1pz -0.030563 -0.036950 0.023344 -0.051705 -0.019741 0.013250 5C 1px -0.027875 -0.025389 -0.012350 -0.009674 0.002752 0.021464 5C 1py 0.071255 0.011989 -0.012131 0.012931 -0.014440 0.020600 5C 2pz -0.064664 -0.063743 0.025819 -0.098827 -0.026505 -0.005768 5C 2px -0.062219 -0.031461 -0.000635 -0.033486 0.052558 0.004282 5C 2py 0.156094 0.042847 -0.008290 0.050577 -0.056511 0.064260 5C 3pz -0.988648 -0.329204 0.390501 -0.134476 -0.106779 0.016239 5C 3px -0.721725 -0.230687 -0.061574 0.103561 0.107230 0.464684 5C 3py 1.651815 0.608633 -0.538868 0.388707 0.251949 -0.181960 5C 1dz2 0.000038 -0.002988 -0.003783 0.003887 -0.009933 -0.002811 5C 1dxz -0.001348 -0.000921 0.000240 0.002304 -0.004734 -0.004019 5C 1dyz 0.001192 -0.001885 -0.003045 0.012796 -0.009043 -0.007835 5C 1dx2y2 0.002252 0.001939 0.004332 -0.005785 0.002357 0.000256 5C 1dxy 0.000905 -0.001674 -0.001123 0.001271 -0.002801 -0.000905 5C 2dz2 -0.006611 -0.005058 -0.007219 0.013184 -0.001733 0.010552 5C 2dxz 0.018884 0.003833 0.004233 0.006387 -0.008758 0.009539 5C 2dyz -0.040615 -0.012892 -0.038187 -0.018707 -0.012206 0.016250 5C 2dx2y2 -0.040193 -0.012953 -0.007845 -0.030613 0.039167 0.020880 5C 2dxy -0.030517 -0.010157 -0.010500 -0.005409 0.008585 -0.006774 5C 1f0 0.002755 0.001064 -0.000363 0.003162 -0.001290 -0.001671 5C 1f+1 -0.002030 0.000302 -0.001362 0.003121 -0.001510 0.000774 5C 1f-1 -0.000163 -0.000696 0.000431 -0.000714 0.001383 0.001476 5C 1f+2 0.004888 0.000367 -0.001601 0.000404 -0.002248 -0.000269 5C 1f-2 0.004991 0.001418 0.001069 -0.000217 0.001694 -0.002567 5C 1f+3 -0.005372 -0.003217 -0.002830 -0.001338 -0.003688 0.006301 5C 1f-3 0.002827 0.002380 -0.000622 -0.001450 0.003133 -0.000005 6C 1s -0.015159 0.003073 0.018559 0.018743 -0.014952 0.006772 6C 2s -0.033197 0.006258 0.041939 0.042579 -0.034080 0.015157 6C 3s 0.007163 0.011892 -0.084044 -0.083853 0.077528 0.009141 6C 4s 0.410958 -0.184107 -0.160874 -0.052810 -0.049548 -0.211973 6C 5s 2.586462 -0.391405 -1.010312 -2.034627 1.406556 -1.772814 6C 1pz 0.032861 -0.034564 -0.025949 -0.048282 -0.018012 -0.020547 6C 1px 0.028647 -0.025424 0.012089 -0.003932 0.001677 -0.034932 6C 1py -0.077236 0.009406 0.010734 0.015699 -0.015175 -0.021667 6C 2pz 0.069482 -0.060350 -0.031265 -0.097553 -0.025348 -0.003573 6C 2px 0.063543 -0.029325 0.007893 -0.028457 0.052375 -0.042391 6C 2py -0.166603 0.038026 0.008013 0.059401 -0.055718 -0.067209 6C 3pz 1.040814 -0.276518 -0.403827 -0.121020 -0.079850 0.019761 6C 3px 0.752778 -0.219231 0.081119 0.202092 0.107352 -0.589066 6C 3py -1.747490 0.531328 0.552313 0.338871 0.206192 0.224794 6C 1dz2 0.000057 0.003175 -0.003555 -0.003405 0.010273 -0.002470 6C 1dxz -0.001401 0.000824 0.000279 -0.001636 0.004903 -0.004380 6C 1dyz 0.000984 0.002049 -0.003072 -0.011294 0.009622 -0.009753 6C 1dx2y2 0.002348 -0.002090 0.004152 0.005595 -0.002543 0.001126 6C 1dxy 0.000959 0.001780 -0.000874 -0.000993 0.003095 -0.000705 6C 2dz2 -0.007352 0.005475 -0.006406 -0.014255 0.001947 0.007288 6C 2dxz 0.018955 -0.003403 0.003636 -0.007451 0.009216 0.010321 6C 2dyz -0.041828 0.013736 -0.038764 0.016074 0.011864 0.022617 6C 2dx2y2 -0.040453 0.012049 -0.008694 0.026689 -0.041047 0.023994 6C 2dxy -0.031287 0.010151 -0.008809 0.006751 -0.008268 -0.007757 6C 1f0 -0.002828 0.001012 0.000472 0.002805 -0.001359 0.001981 6C 1f+1 0.002186 0.000260 0.001296 0.003118 -0.001613 -0.000020 6C 1f-1 0.000139 -0.000687 -0.000494 -0.000475 0.001419 -0.001471 6C 1f+2 -0.004993 0.000083 0.001440 0.000326 -0.002481 0.000598 6C 1f-2 -0.005314 0.001350 -0.001194 -0.000601 0.001621 0.002985 6C 1f+3 0.005763 -0.003306 0.002464 -0.000377 -0.003682 -0.005888 6C 1f-3 -0.003001 0.002214 0.000627 -0.001418 0.003099 0.000478 7C 1s 0.017019 0.018790 0.019297 -0.014899 -0.017946 0.001574 7C 2s 0.037326 0.041359 0.043568 -0.033901 -0.040764 0.003464 7C 3s -0.009118 -0.027612 -0.088714 0.072074 0.072745 0.036905 7C 4s -0.458913 -0.469785 -0.155615 -0.010795 0.085543 -0.231127 7C 5s -2.811609 -2.195578 -1.036029 1.495397 2.048575 -1.471529 7C 1pz -0.086779 -0.110375 -0.004855 0.015703 0.003807 0.005650 7C 1px -0.013933 -0.030105 -0.023774 0.017034 0.008328 0.031642 7C 1py -0.038090 -0.025669 -0.023162 -0.010115 0.053287 -0.006071 7C 2pz -0.168935 -0.169533 -0.005786 0.068086 0.017585 0.068591 7C 2px -0.030524 -0.057551 -0.007382 0.010931 0.015471 0.033301 7C 2py -0.077606 -0.055346 -0.021567 -0.009655 0.094505 0.025744 7C 3pz -1.803265 -1.579270 -0.535854 -0.126558 0.155540 -0.124447 7C 3px -0.240143 -0.335917 -0.372780 0.051504 0.199676 0.394946 7C 3py -1.155301 -0.984993 -0.460515 0.032480 0.014996 0.134045 7C 1dz2 0.002295 0.001385 0.001517 -0.004219 0.000758 -0.001068 7C 1dxz 0.001877 0.001424 -0.005652 0.001852 0.006515 0.001972 7C 1dyz 0.002101 -0.001817 0.002544 -0.007994 -0.010757 0.006982 7C 1dx2y2 -0.001694 -0.000229 0.002737 -0.009525 -0.004125 0.003740 7C 1dxy 0.000460 -0.000609 0.001289 -0.006428 -0.004929 0.004536 7C 2dz2 -0.033375 -0.001780 0.021797 0.020125 0.006573 -0.009602 7C 2dxz -0.018840 0.006794 -0.005226 0.034643 0.005339 0.003514 7C 2dyz -0.049727 -0.013272 0.037308 -0.005946 0.013292 -0.010261 7C 2dx2y2 0.013688 -0.008732 -0.001189 -0.012253 -0.013109 -0.012237 7C 2dxy -0.012793 -0.009505 0.016689 -0.000975 -0.000313 -0.023957 7C 1f0 -0.002974 -0.001355 0.001610 0.000308 0.000923 -0.004524 7C 1f+1 -0.003954 -0.003817 0.000189 -0.003809 -0.000561 -0.002073 7C 1f-1 -0.007167 -0.004164 0.000164 0.001287 0.001956 -0.003534 7C 1f+2 0.005648 0.005695 -0.002724 0.002177 0.000493 0.004493 7C 1f-2 -0.002506 -0.001294 -0.001474 0.000943 0.000206 0.000365 7C 1f+3 0.000429 0.000768 -0.001437 -0.000830 0.001448 0.002876 7C 1f-3 -0.003507 -0.004147 0.000425 -0.001056 -0.002960 -0.002061 8C 1s 0.003078 -0.000985 -0.000865 -0.000822 0.001623 -0.001306 8C 2s 0.006880 -0.002317 -0.001827 -0.001667 0.003260 -0.002378 8C 3s 0.002610 0.009180 -0.003810 -0.018066 0.020862 -0.027370 8C 4s -0.007931 -0.052251 0.006859 0.082812 -0.162041 0.177490 8C 5s -3.152231 1.048759 0.308326 0.277389 0.512536 0.497943 8C 1pz 0.004959 0.034962 0.000066 0.005780 0.031268 0.028718 8C 1px 0.008763 0.000465 -0.012416 -0.021134 0.001474 0.027748 8C 1py -0.036835 0.010701 0.079386 0.098081 -0.082088 0.080924 8C 2pz 0.065422 -0.004294 -0.005909 -0.036410 0.050455 -0.043097 8C 2px 0.051425 -0.010569 -0.010419 -0.029382 0.026217 -0.013546 8C 2py -0.129014 0.026370 0.027648 0.116040 -0.099545 0.120320 8C 3pz 0.977755 0.001460 -0.215658 -0.132566 0.441793 0.023298 8C 3px 0.607004 -0.247561 -0.169550 -0.621341 -0.052710 -0.127452 8C 3py -1.543211 0.512029 0.849845 0.932726 -0.374006 0.538019 8C 1dz2 -0.001807 -0.000527 0.003307 -0.000182 -0.001487 -0.002610 8C 1dxz 0.005574 0.001431 -0.004264 -0.000226 0.004786 0.002905 8C 1dyz -0.011673 0.006274 0.008624 0.011088 -0.002574 0.004130 8C 1dx2y2 -0.011103 0.002073 0.002210 0.004106 -0.003975 0.000399 8C 1dxy -0.007993 0.002385 0.006169 0.007459 -0.001984 -0.000539 8C 2dz2 0.008920 0.002500 0.000860 -0.000153 -0.005400 0.019861 8C 2dxz -0.023251 0.018123 0.007114 0.005283 0.004601 -0.008128 8C 2dyz 0.036100 -0.014676 0.023266 0.010490 -0.015029 0.016732 8C 2dx2y2 0.055352 -0.021102 0.000523 -0.018165 0.006999 -0.037959 8C 2dxy 0.029848 -0.013682 0.008840 -0.001520 -0.005246 0.001530 8C 1f0 -0.004371 0.001575 0.000879 0.003455 -0.002334 0.005441 8C 1f+1 -0.002576 0.002276 0.000154 0.000366 0.001202 0.000176 8C 1f-1 -0.000185 0.001078 -0.001214 -0.002400 0.001695 -0.003384 8C 1f+2 -0.003129 -0.000423 0.002794 0.004273 -0.004654 0.004881 8C 1f-2 -0.002546 0.001020 -0.001607 -0.000556 0.000521 -0.000707 8C 1f+3 0.002368 -0.000214 -0.000850 -0.001207 0.000571 0.001772 8C 1f-3 -0.002004 0.000542 -0.001731 -0.000932 0.002151 -0.002348 9C 1s -0.004876 -0.005946 -0.001201 0.001795 0.001651 -0.001730 9C 2s -0.011104 -0.013736 -0.002767 0.003716 0.003497 -0.003246 9C 3s 0.011418 0.039817 0.003520 0.017198 0.016730 -0.025333 9C 4s -0.016341 -0.164666 -0.025127 -0.142396 -0.108044 0.192735 9C 5s 3.388012 3.098616 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0.083103 0.044176 0.153372 34O 3py 0.147281 -0.049916 -0.123235 -0.065505 -0.030200 -0.020085 34O 1dz2 0.000011 -0.000215 0.001148 0.000679 0.000023 -0.000516 34O 1dxz 0.000978 -0.000643 -0.000918 -0.001553 -0.000728 -0.000154 34O 1dyz 0.000883 0.000167 -0.000414 0.000016 0.000674 -0.000666 34O 1dx2y2 -0.000289 -0.000043 -0.002021 -0.000846 -0.000321 0.000390 34O 1dxy -0.001383 -0.000187 0.001091 0.000730 -0.000525 -0.000184 34O 2dz2 0.000980 -0.001364 0.001830 -0.000935 -0.003837 -0.007041 34O 2dxz 0.002115 -0.001507 -0.004359 -0.004934 -0.004069 0.000294 34O 2dyz -0.001852 0.002657 -0.003116 -0.002733 0.009355 -0.008054 34O 2dx2y2 -0.001150 0.000734 -0.005579 -0.008764 0.006683 0.004169 34O 2dxy -0.003033 0.000601 0.002060 0.002823 -0.002511 -0.003929 34O 1f0 -0.000346 0.000206 0.000230 0.000587 0.000080 0.000144 34O 1f+1 0.000452 -0.000158 0.000394 0.000073 0.000107 -0.001043 34O 1f-1 0.000207 0.000018 0.000003 0.000092 0.000126 0.000422 34O 1f+2 0.000663 -0.000187 0.000035 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3px -0.031950 -0.031343 0.048861 -0.014827 -0.058131 0.186920 35O 3py 0.158385 0.043740 0.040058 -0.041008 -0.015470 0.182817 35O 1dz2 0.000439 0.000065 0.000848 -0.000208 -0.000354 0.000912 35O 1dxz -0.002107 -0.002032 -0.000747 0.000901 -0.000101 -0.000722 35O 1dyz 0.000091 -0.000515 -0.000016 -0.000455 -0.000462 0.000998 35O 1dx2y2 0.000390 0.000259 0.000070 0.000527 -0.001101 -0.001003 35O 1dxy -0.000695 -0.000087 -0.001368 -0.000644 0.000925 -0.000153 35O 2dz2 -0.001711 0.000340 0.005559 -0.001723 -0.005287 -0.005569 35O 2dxz -0.002851 -0.003833 -0.001797 0.004605 -0.000531 -0.001684 35O 2dyz -0.003610 -0.000480 0.003843 -0.007064 -0.005005 0.004058 35O 2dx2y2 0.003338 -0.002860 0.000319 0.002526 -0.004657 0.010345 35O 2dxy 0.001004 -0.001393 -0.003137 -0.002500 0.001405 0.010089 35O 1f0 0.000593 0.000610 -0.000387 -0.000319 0.000090 0.000068 35O 1f+1 -0.000632 -0.000320 0.000438 -0.000030 0.000025 -0.000451 35O 1f-1 0.000082 -0.000101 -0.000169 0.000076 -0.000167 -0.000048 35O 1f+2 -0.000644 -0.000430 0.000177 0.000639 0.000282 -0.000550 35O 1f-2 -0.000515 -0.000583 0.000569 0.000050 -0.000331 0.000250 35O 1f+3 -0.000740 -0.000285 0.000189 -0.000208 0.000835 -0.000599 35O 1f-3 -0.000593 -0.000270 0.000100 0.000475 0.000066 -0.000944 132 133 134 135 136 137 0.17454 0.18588 0.19041 0.20589 0.20952 0.21423 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.017123 -0.000746 0.000763 -0.006276 -0.000049 0.000278 0Cu 2s -0.053196 0.002291 -0.002318 0.019459 0.000249 -0.001448 0Cu 3s 0.135122 -0.005935 0.006113 -0.049643 -0.000223 0.001196 0Cu 4s 0.161825 -0.006873 0.006774 -0.060190 -0.001624 0.009711 0Cu 5s -1.259880 -0.068110 0.027434 -0.379049 0.014034 0.160136 0Cu 6s 1.791404 0.212880 -0.141182 1.581975 -0.073965 0.187051 0Cu 1pz 0.008232 -0.005410 -0.016088 -0.008293 -0.006444 -0.003040 0Cu 1px -0.017219 -0.001826 -0.007261 0.016789 -0.001512 0.000095 0Cu 1py -0.001413 0.000758 0.003353 -0.008297 -0.001047 0.009785 0Cu 2pz -0.023424 0.015764 0.047387 0.023695 0.017921 0.008039 0Cu 2px 0.049239 0.005565 0.021207 -0.047442 0.004334 -0.000227 0Cu 2py 0.004275 -0.002069 -0.009868 0.024865 0.002668 -0.027441 0Cu 3pz -0.002818 -0.001033 -0.008047 0.003057 0.008212 0.006244 0Cu 3px 0.003240 -0.002937 -0.001905 -0.010573 0.000871 -0.001094 0Cu 3py -0.002114 -0.001201 0.001336 -0.007945 0.002765 -0.010136 0Cu 1dz2 -0.004706 0.011799 -0.027565 -0.005728 0.002169 0.005716 0Cu 1dxz -0.011054 0.018065 0.028425 0.005049 0.007928 -0.001497 0Cu 1dyz -0.002833 0.004821 0.014731 -0.004718 0.012790 -0.000243 0Cu 1dx2y2 0.011582 0.012759 0.010667 -0.004236 0.005625 -0.004319 0Cu 1dxy 0.005390 0.003660 -0.004165 0.020283 0.003553 -0.008408 0Cu 2dz2 -0.002177 0.001442 -0.008131 -0.003806 -0.001401 0.001791 0Cu 2dxz -0.003131 0.004966 0.010653 -0.000298 0.000060 0.000117 0Cu 2dyz -0.001323 0.005828 0.003694 -0.002274 0.006053 -0.001910 0Cu 2dx2y2 0.004243 0.001956 0.004400 0.002593 -0.001081 -0.005458 0Cu 2dxy 0.002642 0.001792 -0.001856 0.007391 0.000584 0.000629 0Cu 3dz2 0.000196 0.026447 -0.035473 0.015423 0.010383 0.008184 0Cu 3dxz -0.014177 0.027571 0.021815 0.029762 0.026761 -0.009882 0Cu 3dyz 0.000604 -0.020467 0.024064 0.002821 -0.005217 0.010679 0Cu 3dx2y2 0.007908 0.023409 0.009205 -0.046309 0.024260 0.020466 0Cu 3dxy -0.000558 -0.001092 -0.000359 0.011855 0.001603 -0.031541 0Cu 4pz 0.078299 -0.005437 0.058432 -0.115705 -0.241982 0.003987 0Cu 4px -0.145839 0.044851 -0.014367 0.316357 -0.054050 -0.050245 0Cu 4py 0.022959 0.020462 -0.000525 0.118025 -0.001144 0.298643 0Cu 4dz2 0.145096 -0.580280 0.354158 -0.103009 -0.705674 -0.297326 0Cu 4dxz 0.259446 -0.383910 -0.485855 -0.363107 -0.203636 -0.167096 0Cu 4dyz 0.126004 -0.680318 -0.853215 0.032048 -1.524191 -0.131063 0Cu 4dx2y2 -0.246384 -0.345549 -0.278696 0.525451 -0.494734 0.239639 0Cu 4dxy -0.100850 -0.329382 -0.154673 -0.415814 -0.630700 0.489746 0Cu 1f0 0.000279 -0.000020 0.000052 -0.000019 0.000429 -0.000233 0Cu 1f+1 -0.000345 0.000106 0.000275 0.000192 0.000242 0.000065 0Cu 1f-1 -0.000249 0.000095 0.000509 0.000366 0.000254 -0.000035 0Cu 1f+2 -0.000211 -0.000178 -0.000582 0.000328 -0.000347 -0.000183 0Cu 1f-2 -0.000199 -0.000010 -0.000436 0.000301 -0.000043 -0.000400 0Cu 1f+3 -0.000506 0.000140 0.000330 0.000246 0.000277 0.000687 0Cu 1f-3 -0.000391 0.000012 0.000094 0.000393 0.000225 -0.000510 1Cu 1s -0.017035 -0.000441 0.000480 -0.005687 -0.000021 -0.000691 1Cu 2s 0.052365 0.001337 -0.001424 0.017431 -0.000024 0.002705 1Cu 3s -0.135482 -0.003535 0.003906 -0.045369 -0.000314 -0.004504 1Cu 4s -0.157871 -0.003959 0.003976 -0.053419 0.000832 -0.013684 1Cu 5s 1.361707 -0.090186 0.047880 -0.418223 -0.019863 -0.130784 1Cu 6s -1.983829 0.249988 -0.162669 1.657909 0.099726 -0.205707 1Cu 1pz 0.010184 0.005292 0.015685 0.008055 -0.006891 -0.003140 1Cu 1px -0.021210 0.002194 0.006768 -0.015809 -0.001727 -0.001052 1Cu 1py 0.000685 -0.000738 -0.003289 0.008109 -0.001153 0.010395 1Cu 2pz -0.029191 -0.015496 -0.046471 -0.023066 0.019286 0.008346 1Cu 2px 0.060944 -0.006650 -0.019897 0.044718 0.004968 0.003069 1Cu 2py -0.002102 0.002027 0.009738 -0.024476 0.002953 -0.029273 1Cu 3pz -0.001778 0.001379 0.009579 -0.002747 0.007951 0.006244 1Cu 3px 0.001414 0.003069 0.002636 0.009912 0.000885 -0.000766 1Cu 3py 0.000519 0.001102 -0.001657 0.008931 0.003052 -0.010124 1Cu 1dz2 0.000841 0.010914 -0.026815 -0.005552 -0.000517 -0.005447 1Cu 1dxz 0.007871 0.017576 0.027171 0.004636 -0.008325 0.001330 1Cu 1dyz 0.000245 0.002372 0.014067 -0.004143 -0.009864 -0.000196 1Cu 1dx2y2 -0.005631 0.012551 0.009849 -0.003828 -0.005297 0.003170 1Cu 1dxy 0.003652 0.002808 -0.004028 0.020142 -0.002493 0.008790 1Cu 2dz2 0.000597 0.000566 -0.007565 -0.003484 0.002198 -0.001610 1Cu 2dxz 0.001797 0.004549 0.010100 -0.000231 -0.000247 -0.000124 1Cu 2dyz 0.000654 0.004423 0.003203 -0.002036 -0.003999 0.001691 1Cu 2dx2y2 -0.001885 0.001464 0.004175 0.002317 0.001372 0.004928 1Cu 2dxy -0.000002 0.001182 -0.001791 0.007210 0.000099 -0.000599 1Cu 3dz2 -0.000623 0.027640 -0.034927 0.015551 -0.008773 -0.008049 1Cu 3dxz 0.014344 0.027971 0.018798 0.029470 -0.026088 0.009781 1Cu 3dyz -0.003963 -0.023209 0.024113 0.003398 0.005889 -0.011119 1Cu 3dx2y2 -0.006952 0.024536 0.007267 -0.045859 -0.024644 -0.021575 1Cu 3dxy 0.010399 -0.001558 0.000086 0.009543 -0.001039 0.031270 1Cu 4pz 0.075847 0.006386 -0.068424 0.112412 -0.246106 0.002977 1Cu 4px -0.135260 -0.041599 0.007512 -0.305139 -0.058402 -0.064431 1Cu 4py 0.000964 -0.019406 0.000604 -0.126317 -0.007237 0.309002 1Cu 4dz2 -0.122801 -0.607198 0.369107 -0.122311 0.683487 0.281376 1Cu 4dxz -0.231422 -0.390758 -0.467649 -0.356497 0.206929 0.175589 1Cu 4dyz -0.111715 -0.696055 -0.809450 -0.022311 1.497904 0.094968 1Cu 4dx2y2 0.181433 -0.361096 -0.252417 0.513942 0.496592 -0.235523 1Cu 4dxy -0.087775 -0.341538 -0.139437 -0.420017 0.614940 -0.513124 1Cu 1f0 0.000209 0.000011 -0.000019 -0.000005 0.000424 -0.000271 1Cu 1f+1 -0.000348 -0.000092 -0.000254 -0.000176 0.000241 0.000052 1Cu 1f-1 -0.000343 -0.000102 -0.000536 -0.000389 0.000305 -0.000074 1Cu 1f+2 -0.000198 0.000200 0.000571 -0.000312 -0.000377 -0.000232 1Cu 1f-2 -0.000256 0.000011 0.000419 -0.000285 -0.000066 -0.000448 1Cu 1f+3 -0.000435 -0.000147 -0.000324 -0.000238 0.000290 0.000695 1Cu 1f-3 -0.000435 -0.000012 -0.000097 -0.000361 0.000233 -0.000529 2C 1s 0.000017 0.002496 0.000583 -0.001843 0.001687 0.003952 2C 2s -0.000037 0.005245 0.001264 -0.003510 0.003722 0.007470 2C 3s -0.003572 0.000613 0.002301 -0.018178 -0.004457 0.023567 2C 4s 0.010270 -0.108138 -0.030501 0.153048 -0.055560 -0.266195 2C 5s 0.023066 1.296674 0.261746 0.865010 1.325101 -0.370110 2C 1pz 0.014287 0.016006 0.014319 0.024953 0.010851 -0.039093 2C 1px 0.060131 0.001389 -0.035630 0.017067 0.047728 -0.004130 2C 1py 0.021216 -0.023360 0.017299 -0.036809 -0.030794 0.028705 2C 2pz 0.035353 0.023925 0.010661 0.086299 0.021652 -0.051290 2C 2px 0.013190 0.001398 -0.034155 0.044380 0.049862 0.001491 2C 2py 0.021732 0.013537 -0.005791 0.029230 -0.001362 0.002553 2C 3pz -0.002331 0.909532 -0.066243 -0.002494 0.480925 0.494939 2C 3px 0.998646 0.413593 0.002555 -0.332211 -0.975361 0.122681 2C 3py 0.329700 -0.545113 0.425072 0.677040 0.273313 -1.235974 2C 1dz2 0.000021 0.000048 -0.003323 -0.001174 -0.001749 0.000263 2C 1dxz -0.003240 0.007339 -0.000405 0.000440 0.000115 0.007334 2C 1dyz -0.006815 -0.009075 -0.000399 0.003040 0.004878 -0.005952 2C 1dx2y2 -0.003504 -0.006029 0.000713 0.004565 0.007537 -0.007329 2C 1dxy 0.004030 -0.005543 0.006904 0.008359 -0.003376 -0.010768 2C 2dz2 0.002896 -0.023431 0.002791 0.037654 0.015664 -0.037591 2C 2dxz -0.003054 -0.028575 -0.003208 0.041853 0.028163 -0.056741 2C 2dyz -0.005439 0.039758 -0.006525 -0.018123 -0.037935 0.062396 2C 2dx2y2 -0.007136 0.000587 0.018607 -0.020072 -0.035380 0.009352 2C 2dxy 0.007126 0.009901 -0.029899 -0.027334 0.008844 0.052823 2C 1f0 -0.000059 -0.001659 0.002907 0.002380 -0.002660 -0.003568 2C 1f+1 -0.000156 0.002130 -0.001838 -0.004090 -0.001342 0.007238 2C 1f-1 0.001594 -0.002553 -0.002216 0.003658 0.003112 -0.003751 2C 1f+2 0.000531 -0.004739 0.000150 0.003636 0.005213 -0.006486 2C 1f-2 0.000011 -0.002392 0.001007 0.004420 0.000539 -0.006174 2C 1f+3 -0.000723 0.000686 0.001328 0.001631 -0.002017 -0.000469 2C 1f-3 0.000191 0.003573 0.000103 -0.004363 -0.004721 0.005440 3C 1s -0.000171 -0.003257 -0.000270 -0.000875 -0.002674 0.004059 3C 2s -0.000445 -0.006848 -0.000735 -0.001638 -0.005204 0.008605 3C 3s 0.005481 -0.006579 0.005124 -0.014402 -0.012535 -0.000018 3C 4s -0.014985 0.161627 -0.013293 0.097408 0.161438 -0.175185 3C 5s -0.105397 -1.129264 -0.403677 0.909485 0.393739 2.077651 3C 1pz -0.016544 0.005752 -0.022254 -0.058142 0.001969 -0.055037 3C 1px 0.052730 0.003750 -0.009385 0.004876 -0.032001 -0.016959 3C 1py 0.018729 -0.004543 0.011627 -0.018518 -0.025564 -0.020238 3C 2pz -0.010564 -0.015586 -0.025105 -0.005977 0.018723 -0.023360 3C 2px -0.001861 0.016587 0.015509 0.042144 -0.022006 -0.012735 3C 2py 0.015707 -0.010712 0.021811 -0.084088 -0.030461 -0.042501 3C 3pz -0.277893 0.595266 -0.444547 0.459004 0.375990 0.719447 3C 3px 0.859543 0.029359 -0.212963 0.030655 1.169095 0.222757 3C 3py 0.347716 0.918387 0.004393 0.010368 0.461957 -0.128887 3C 1dz2 -0.003885 -0.005549 -0.002819 -0.000708 -0.008661 -0.001951 3C 1dxz 0.003492 -0.003692 0.007344 -0.005538 0.000608 -0.005365 3C 1dyz -0.003726 -0.010506 0.003966 -0.004046 -0.007625 -0.004686 3C 1dx2y2 0.000657 0.006465 -0.000154 -0.002081 0.005821 0.002218 3C 1dxy 0.004003 -0.003614 -0.003888 0.000146 0.003266 0.000084 3C 2dz2 -0.007254 -0.008085 0.012947 -0.011056 0.023536 0.006308 3C 2dxz 0.010992 0.001796 -0.005892 0.039351 -0.020140 0.024784 3C 2dyz 0.001666 0.050266 -0.022183 0.017898 0.049448 0.037793 3C 2dx2y2 0.005988 -0.045434 0.000594 -0.043118 -0.053038 -0.048833 3C 2dxy 0.008591 0.005686 -0.003336 -0.010026 -0.000042 0.003002 3C 1f0 0.001255 -0.004667 -0.001100 -0.002695 -0.006144 -0.002685 3C 1f+1 -0.000241 -0.003472 0.001585 -0.004663 -0.001012 -0.005845 3C 1f-1 -0.001158 0.005029 -0.000968 0.001183 0.004836 0.001105 3C 1f+2 0.000210 -0.004265 0.001434 -0.003435 -0.003307 -0.001617 3C 1f-2 0.001162 0.003836 -0.002889 0.002570 0.002615 0.004290 3C 1f+3 0.000662 -0.000523 -0.001905 0.002181 -0.004227 -0.001492 3C 1f-3 -0.000172 0.003028 -0.000845 0.002274 0.002891 0.003493 4C 1s 0.007099 0.003665 0.004913 -0.004480 -0.004124 0.001398 4C 2s 0.016123 0.008016 0.011226 -0.009397 -0.008382 0.003094 4C 3s -0.036928 -0.022575 -0.050045 0.014732 0.011762 -0.002166 4C 4s 0.008689 0.074841 0.115231 0.152116 0.035231 0.004063 4C 5s -0.590209 0.131253 0.355204 -1.906429 -1.209145 0.602905 4C 1pz 0.023296 -0.024749 -0.005034 0.001405 0.002357 -0.023098 4C 1px -0.047974 -0.007463 0.041484 0.036741 -0.014645 -0.009865 4C 1py 0.000649 0.075305 -0.023490 -0.001243 0.013482 0.050248 4C 2pz 0.086648 -0.023924 0.009767 0.015141 -0.061086 -0.002411 4C 2px -0.174527 -0.010442 0.065347 0.057656 0.078285 -0.116892 4C 2py -0.007758 0.138465 -0.025641 0.016596 0.022544 0.088611 4C 3pz 0.295331 0.885970 0.254687 0.180330 0.490795 -0.874863 4C 3px -0.712356 0.398109 0.647687 0.755514 0.946529 -0.235431 4C 3py -0.123877 0.752950 0.387779 0.022908 0.452366 -0.147630 4C 1dz2 0.000332 -0.002036 0.000823 0.005680 0.000549 -0.004628 4C 1dxz -0.001137 -0.001879 -0.002778 -0.005766 0.002766 -0.001148 4C 1dyz 0.002701 -0.000253 0.001108 0.003912 -0.001652 -0.000349 4C 1dx2y2 0.001961 -0.001440 0.003743 0.004505 0.000450 -0.005018 4C 1dxy 0.003163 -0.002826 -0.004063 0.002032 0.004987 -0.001004 4C 2dz2 -0.000280 -0.031970 -0.005608 -0.034645 0.005578 0.020422 4C 2dxz -0.021338 -0.013781 0.002893 -0.019870 0.004750 -0.008304 4C 2dyz -0.005193 -0.005654 0.014859 -0.020844 0.023178 -0.042892 4C 2dx2y2 0.007978 0.016759 0.034657 0.007116 -0.016525 -0.010547 4C 2dxy -0.001036 0.011048 0.034929 0.013280 -0.039437 -0.055197 4C 1f0 -0.003455 -0.000178 -0.004982 -0.000460 0.003898 0.000745 4C 1f+1 0.001034 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0.078523 -0.118932 7C 2py -0.021923 -0.138583 0.022032 -0.016293 0.019504 0.086578 7C 3pz 0.280685 -0.902037 -0.254521 -0.158778 0.421871 -0.926437 7C 3px -0.851724 -0.402981 -0.634966 -0.741675 0.934625 -0.258146 7C 3py -0.203913 -0.760397 -0.369653 -0.016944 0.430157 -0.176792 7C 1dz2 0.000072 -0.001987 0.000703 0.005591 -0.000644 0.004564 7C 1dxz 0.000405 -0.001985 -0.003053 -0.005715 -0.002706 0.000965 7C 1dyz -0.003865 -0.000190 0.001533 0.004026 0.001358 0.000275 7C 1dx2y2 -0.002790 -0.001430 0.003919 0.004636 -0.000527 0.005300 7C 1dxy -0.004064 -0.002567 -0.004063 0.002283 -0.004975 0.001120 7C 2dz2 0.002106 -0.031503 -0.006039 -0.033253 -0.008396 -0.020799 7C 2dxz 0.020697 -0.014695 0.002967 -0.021639 -0.004849 0.005575 7C 2dyz 0.008158 -0.004277 0.013477 -0.021930 -0.023924 0.042479 7C 2dx2y2 -0.004827 0.017858 0.033729 0.006399 0.016797 0.011206 7C 2dxy 0.007531 0.008138 0.036226 0.012254 0.039167 0.058219 7C 1f0 -0.002416 0.000143 0.004962 0.000561 0.003816 0.000935 7C 1f+1 0.001450 -0.000024 0.002016 -0.000946 0.000300 0.000166 7C 1f-1 0.001986 -0.001889 0.001471 -0.002180 0.000042 0.001021 7C 1f+2 0.003549 -0.001815 -0.004864 -0.001091 -0.003576 -0.000719 7C 1f-2 0.000855 0.000053 -0.002359 -0.002529 -0.001101 -0.000804 7C 1f+3 0.001984 -0.004178 -0.000308 -0.001125 -0.002687 0.001737 7C 1f-3 0.001284 0.005391 0.001473 -0.000416 0.000955 0.002698 8C 1s 0.000344 -0.003296 -0.000380 -0.000812 0.002395 -0.004008 8C 2s 0.000758 -0.006937 -0.000958 -0.001504 0.004612 -0.008480 8C 3s -0.001615 -0.006499 0.004247 -0.014100 0.012332 -0.000771 8C 4s -0.012440 0.162951 -0.004413 0.093472 -0.149365 0.176767 8C 5s 0.029752 -1.127215 -0.450910 0.962214 -0.451647 -2.067487 8C 1pz -0.023278 -0.006778 0.021557 0.059784 0.002013 -0.054453 8C 1px 0.045343 -0.003023 0.008117 -0.006099 -0.032750 -0.016119 8C 1py 0.008781 0.004513 -0.008191 0.017191 -0.022573 -0.018897 8C 2pz -0.004188 0.013658 0.023629 0.006378 0.017573 -0.024642 8C 2px -0.002640 -0.014510 -0.018540 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0.000866 -0.000173 -0.000561 30O 2dz2 0.006163 -0.003897 0.001766 0.000340 -0.002421 -0.001655 30O 2dxz 0.005050 -0.013359 -0.004476 -0.005565 0.004737 -0.003324 30O 2dyz -0.003097 -0.005643 -0.001537 -0.005179 0.001100 0.002131 30O 2dx2y2 -0.005739 0.003012 0.007644 0.000029 -0.001212 -0.003426 30O 2dxy -0.004294 0.003646 0.008236 0.000628 -0.001033 0.001120 30O 1f0 -0.000223 0.000747 -0.000008 0.000656 0.000130 0.000195 30O 1f+1 0.000283 0.000351 -0.000081 0.000198 -0.000252 0.000004 30O 1f-1 0.000205 0.000365 -0.000305 0.000475 -0.000413 0.000113 30O 1f+2 0.000100 -0.000197 -0.000502 -0.000191 -0.000255 0.000303 30O 1f-2 0.000416 -0.000568 0.000241 -0.000924 0.000828 0.000202 30O 1f+3 -0.000191 -0.000161 -0.000261 -0.000166 -0.000462 -0.000097 30O 1f-3 0.000291 -0.000180 -0.000439 -0.000247 0.000354 0.000458 31O 1s -0.009200 -0.003113 -0.008625 0.010612 0.002396 -0.010073 31O 2s -0.022216 -0.007916 -0.021581 0.026214 0.006708 -0.024698 31O 3s 0.032885 0.016474 0.041622 -0.047942 -0.024623 0.043205 31O 4s 0.071350 -0.006774 0.033885 -0.059889 0.042374 0.054709 31O 5s 0.340683 0.414622 0.440515 -0.211752 -0.185444 0.333263 31O 1pz -0.029317 0.035955 0.006222 0.038755 0.016766 -0.011658 31O 1px -0.020694 -0.002701 0.039265 -0.032046 -0.009587 -0.008988 31O 1py 0.037289 0.021469 0.005372 0.012804 0.032220 -0.006063 31O 2pz -0.021285 0.016574 0.021566 0.039937 0.024657 -0.008802 31O 2px -0.023401 -0.013197 0.017805 -0.018642 0.003411 -0.011935 31O 2py 0.028135 0.011545 0.001090 0.032517 0.010593 -0.032316 31O 3pz 0.061835 0.290887 0.050487 0.006384 0.203534 -0.079006 31O 3px -0.148963 -0.201830 -0.019085 -0.079435 -0.172767 -0.090367 31O 3py -0.068792 -0.125442 -0.167877 -0.075839 -0.025337 0.226100 31O 1dz2 -0.000036 0.001870 0.000072 0.000039 0.000015 0.000134 31O 1dxz 0.000958 -0.000065 0.000211 -0.001333 0.000681 0.000102 31O 1dyz 0.003049 -0.000508 0.000950 -0.001812 0.000199 0.000235 31O 1dx2y2 0.001255 0.000635 0.000541 0.000104 0.000188 -0.000376 31O 1dxy -0.001183 -0.001744 -0.001050 0.000882 0.000123 0.000662 31O 2dz2 -0.004185 -0.003977 0.001704 0.000667 0.002139 0.001549 31O 2dxz -0.004219 -0.012876 -0.004678 -0.005109 -0.005019 0.002783 31O 2dyz 0.004482 -0.005712 -0.001725 -0.005119 -0.001208 -0.002529 31O 2dx2y2 0.004900 0.002981 0.007749 -0.000281 0.001207 0.003418 31O 2dxy 0.002697 0.003817 0.007908 0.000301 0.000896 -0.000604 31O 1f0 -0.000105 -0.000747 0.000003 -0.000636 0.000077 0.000154 31O 1f+1 0.000152 -0.000342 0.000056 -0.000232 -0.000276 0.000006 31O 1f-1 0.000189 -0.000313 0.000265 -0.000450 -0.000415 0.000098 31O 1f+2 0.000092 0.000196 0.000489 0.000201 -0.000274 0.000316 31O 1f-2 0.000303 0.000547 -0.000184 0.000862 0.000845 0.000233 31O 1f+3 -0.000213 0.000179 0.000268 0.000223 -0.000417 -0.000099 31O 1f-3 0.000252 0.000177 0.000406 0.000230 0.000335 0.000487 32O 1s 0.007387 0.000309 0.000383 -0.000318 -0.000189 -0.004397 32O 2s 0.017480 0.001026 0.001019 -0.001062 -0.000576 -0.011171 32O 3s -0.020736 -0.005890 -0.003188 0.008251 0.002792 0.026200 32O 4s -0.104776 0.018920 0.002218 -0.008494 -0.003143 -0.009948 32O 5s 0.035254 -0.067079 -0.003945 -0.049103 -0.003495 0.237668 32O 1pz 0.038395 0.012215 0.033100 0.034442 0.000651 0.009015 32O 1px -0.091376 0.002817 0.022169 -0.094107 -0.005453 -0.007134 32O 1py -0.033825 0.003174 0.007462 -0.006645 0.002479 -0.038562 32O 2pz 0.040393 0.009936 0.046342 0.029859 -0.004278 0.019105 32O 2px -0.094898 0.007821 0.025559 -0.073559 -0.007730 -0.021457 32O 2py -0.028721 0.003172 0.007248 -0.013919 0.002816 -0.037879 32O 3pz 0.031959 -0.006334 0.003105 0.079994 0.048327 -0.070218 32O 3px -0.056455 -0.064635 0.020112 -0.209470 0.029017 0.137405 32O 3py -0.028783 0.008270 0.017775 -0.054056 -0.020000 -0.076429 32O 1dz2 -0.001740 -0.001787 -0.002269 -0.001252 0.002422 0.000108 32O 1dxz -0.001176 0.000277 0.003378 -0.000434 -0.001059 0.000588 32O 1dyz -0.000620 -0.000869 -0.002299 -0.000773 0.002491 -0.000502 32O 1dx2y2 0.002212 -0.000094 0.001272 0.001062 -0.000184 -0.000212 32O 1dxy 0.000408 -0.000267 -0.001331 0.000658 0.000909 0.001291 32O 2dz2 -0.005765 -0.006888 -0.008443 -0.009736 0.005278 -0.001444 32O 2dxz -0.005616 0.006247 0.014310 -0.005283 -0.004099 -0.003261 32O 2dyz -0.002088 -0.006492 -0.012792 -0.004087 0.009277 -0.002883 32O 2dx2y2 0.012057 0.000107 0.005842 -0.001509 -0.000296 0.003561 32O 2dxy 0.000638 -0.003829 -0.006610 0.009918 0.004327 0.003347 32O 1f0 0.000416 0.000001 0.000051 -0.000400 0.000035 0.000008 32O 1f+1 -0.000410 -0.000402 -0.000128 0.000105 0.000518 0.000057 32O 1f-1 -0.000430 -0.000551 -0.000281 -0.001731 0.000453 -0.000444 32O 1f+2 0.000063 0.000168 0.000228 0.000577 -0.000145 0.000050 32O 1f-2 -0.000417 0.000672 0.000953 -0.001134 -0.000697 -0.000196 32O 1f+3 0.000435 -0.000063 -0.000349 0.000764 0.000062 0.000412 32O 1f-3 -0.000654 -0.000258 -0.000474 0.000065 0.000328 0.000361 33O 1s -0.004992 -0.005081 -0.013126 -0.005903 -0.008040 -0.000862 33O 2s -0.011794 -0.012794 -0.033215 -0.015713 -0.020239 -0.002375 33O 3s 0.012955 0.027407 0.073507 0.045186 0.043940 0.007787 33O 4s 0.057752 0.012717 0.005678 -0.062060 0.015976 -0.022249 33O 5s 0.200572 0.085177 0.492829 0.672616 0.243239 0.180042 33O 1pz -0.047126 0.024361 0.014480 0.011566 0.016668 0.025198 33O 1px 0.000973 0.027119 0.033882 -0.023033 0.040249 -0.010227 33O 1py -0.020804 -0.010991 -0.007001 0.032339 -0.011917 -0.023503 33O 2pz -0.036636 0.012284 0.013937 -0.009520 0.033780 0.002479 33O 2px -0.005477 0.007135 0.025240 -0.035359 0.033277 -0.020877 33O 2py -0.016717 0.006872 -0.030819 0.017782 -0.011286 -0.038356 33O 3pz 0.113149 -0.046209 -0.048794 0.223026 -0.406213 0.263101 33O 3px -0.135496 0.274634 0.136663 -0.002118 0.244851 -0.037425 33O 3py 0.023268 -0.101466 0.098631 0.096332 -0.225352 0.025532 33O 1dz2 -0.001770 0.001513 -0.000086 -0.000505 0.000870 -0.000531 33O 1dxz 0.002302 -0.000206 0.001140 -0.000038 -0.000682 0.000755 33O 1dyz -0.001778 -0.001388 -0.000173 0.001510 -0.000556 0.000498 33O 1dx2y2 -0.000194 0.000246 -0.000854 0.000623 -0.000328 0.000891 33O 1dxy 0.000575 0.001321 0.000348 -0.000290 -0.000940 0.000088 33O 2dz2 -0.003977 -0.000499 0.001980 -0.000636 -0.003819 0.005830 33O 2dxz -0.004875 0.002141 0.006378 -0.006847 0.008453 -0.009749 33O 2dyz -0.006363 -0.002497 -0.004307 0.002046 -0.002942 0.003353 33O 2dx2y2 0.007513 -0.006760 -0.001882 0.007097 -0.011680 0.009786 33O 2dxy -0.000753 0.003371 0.003338 -0.000427 0.006293 -0.001105 33O 1f0 -0.000101 0.000004 0.000175 -0.000379 0.000146 0.000078 33O 1f+1 -0.000189 0.000231 0.000694 0.000458 0.000874 -0.000486 33O 1f-1 -0.000106 -0.000382 -0.000087 0.000509 -0.000760 0.000360 33O 1f+2 0.000319 -0.000170 -0.000674 0.000493 -0.000769 0.000603 33O 1f-2 -0.000074 0.000463 0.000591 -0.000040 0.000948 -0.000257 33O 1f+3 -0.000019 -0.000261 -0.000033 0.000919 -0.000243 0.000897 33O 1f-3 -0.000298 0.000490 0.000377 0.000087 0.000549 -0.000439 34O 1s 0.008210 0.003472 0.013820 -0.003211 -0.005050 -0.005546 34O 2s 0.019935 0.008611 0.035314 -0.008623 -0.013179 -0.012826 34O 3s -0.031107 -0.017171 -0.082478 0.025072 0.034149 0.013261 34O 4s -0.053058 -0.023526 0.019511 -0.037124 -0.015168 0.092854 34O 5s -0.370342 0.124835 -0.671298 0.508504 0.375203 -0.408665 34O 1pz 0.001687 0.000410 -0.045111 -0.004700 0.017018 -0.025294 34O 1px 0.004984 0.022259 0.000547 0.009357 -0.034676 0.004169 34O 1py -0.058463 0.024348 -0.000883 -0.023503 -0.025350 0.007210 34O 2pz -0.002297 -0.019001 -0.020244 -0.016710 0.018566 -0.015110 34O 2px -0.002975 0.011558 -0.005755 0.014374 -0.001591 -0.026318 34O 2py -0.058301 0.009926 -0.005207 0.004165 -0.042951 -0.003200 34O 3pz 0.024826 0.084900 -0.141781 0.058356 -0.136159 -0.086244 34O 3px -0.177311 0.353386 0.075423 0.132937 -0.392814 -0.180350 34O 3py 0.025124 0.037544 0.044813 -0.235435 0.246236 0.182863 34O 1dz2 -0.001357 0.000356 -0.000845 -0.000722 0.000185 0.000040 34O 1dxz 0.000653 0.001280 -0.001532 -0.000759 0.000465 0.000034 34O 1dyz -0.000647 -0.000968 0.000937 -0.000667 0.000727 0.000851 34O 1dx2y2 0.001236 0.000326 0.000455 0.000016 0.000215 -0.000001 34O 1dxy -0.002861 0.000489 -0.001520 -0.000595 -0.001124 -0.000965 34O 2dz2 0.003201 -0.011075 -0.001600 -0.008656 0.010500 0.013188 34O 2dxz 0.003852 -0.000466 -0.002300 -0.006928 -0.005193 0.000723 34O 2dyz -0.000984 -0.001782 0.000940 0.001868 0.001962 -0.003226 34O 2dx2y2 -0.005604 0.006149 0.001601 0.010144 -0.005361 -0.013703 34O 2dxy -0.003850 -0.001977 -0.005403 -0.005102 0.000818 0.006681 34O 1f0 0.000060 -0.000329 0.000082 0.000337 0.000670 0.000260 34O 1f+1 0.000427 -0.000923 -0.000225 -0.000659 0.001151 0.000813 34O 1f-1 -0.000215 0.000138 0.000325 -0.000026 -0.000346 -0.000063 34O 1f+2 -0.000255 0.000083 0.000180 -0.000841 -0.000619 0.000047 34O 1f-2 0.000005 -0.000406 0.000216 -0.000263 0.000465 0.000108 34O 1f+3 0.000323 -0.000367 -0.000205 -0.000604 0.000558 0.000410 34O 1f-3 -0.000305 0.000499 0.000905 -0.000223 -0.000731 -0.000537 35O 1s 0.015450 0.001873 0.007078 0.008816 -0.000118 0.003144 35O 2s 0.037844 0.004848 0.017580 0.021742 0.000813 0.007883 35O 3s -0.064114 -0.011273 -0.031460 -0.038781 -0.016797 -0.014145 35O 4s -0.087692 0.008430 -0.040753 -0.057771 0.072885 -0.016032 35O 5s -0.594914 -0.262016 -0.392192 -0.146108 -0.374555 -0.364576 35O 1pz 0.053187 0.012797 -0.042162 -0.009766 -0.032868 -0.004701 35O 1px -0.000317 0.009888 0.015771 0.044854 0.014139 0.033148 35O 1py 0.007756 -0.011056 0.037783 0.000546 -0.005804 -0.004682 35O 2pz 0.056390 0.003176 -0.027185 -0.026918 -0.011444 -0.038514 35O 2px -0.008840 -0.000728 -0.005725 0.023065 -0.004083 -0.011781 35O 2py 0.003229 0.009833 0.028730 -0.005407 -0.005028 -0.024445 35O 3pz -0.035188 0.024961 -0.174455 0.050112 -0.101051 0.240416 35O 3px -0.240016 -0.179113 -0.131994 0.118076 0.139741 0.060274 35O 3py -0.120963 -0.233261 -0.061205 0.014700 0.106498 0.067616 35O 1dz2 -0.001090 -0.000026 -0.001021 -0.000372 0.000006 0.000580 35O 1dxz 0.002172 0.001152 -0.000256 0.000982 0.000081 -0.000909 35O 1dyz 0.001654 -0.000220 0.000132 0.000939 -0.000207 -0.000312 35O 1dx2y2 0.000859 0.001675 -0.000993 0.000969 0.000143 0.000110 35O 1dxy 0.002645 -0.000236 0.001600 0.001233 -0.000485 0.000299 35O 2dz2 0.001702 -0.000019 0.008672 0.002100 0.001488 0.009850 35O 2dxz 0.005550 0.000547 -0.002636 0.003043 -0.003399 0.000392 35O 2dyz 0.002703 0.003118 0.000438 0.002551 -0.000697 -0.000860 35O 2dx2y2 -0.008582 -0.006124 -0.012940 0.004551 -0.005135 -0.003633 35O 2dxy -0.002473 -0.008118 -0.002922 0.005012 0.001768 0.002263 35O 1f0 0.000034 -0.000107 -0.000253 0.000005 -0.000177 0.000184 35O 1f+1 0.000267 0.000086 0.000344 -0.000218 -0.000361 0.000556 35O 1f-1 0.000271 -0.000186 -0.000191 0.000011 -0.000553 0.000173 35O 1f+2 0.000038 0.000161 0.000053 -0.000381 0.000226 -0.000201 35O 1f-2 -0.000197 0.000094 0.000294 0.000481 0.000281 -0.000006 35O 1f+3 0.000277 -0.000199 0.000748 -0.000166 0.000549 0.000393 35O 1f-3 0.000527 0.000423 0.000015 -0.001077 -0.000434 -0.000401 138 139 140 141 142 143 0.21928 0.21934 0.23570 0.23878 0.24064 0.24281 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.002033 0.013009 0.000448 0.003861 0.000926 0.000174 0Cu 2s 0.006395 -0.041046 0.001673 -0.013293 -0.004012 0.000431 0Cu 3s -0.015923 0.101718 0.008845 0.028306 0.005371 0.003056 0Cu 4s -0.020588 0.133983 -0.030649 0.054203 0.022455 -0.009495 0Cu 5s 0.265900 -1.366617 1.310511 0.040783 -0.261391 0.552223 0Cu 6s -0.284004 1.732610 -1.933369 1.562943 0.716199 -1.073273 0Cu 1pz 0.007392 0.012374 -0.000352 -0.001570 0.005820 -0.000868 0Cu 1px 0.009186 -0.032735 0.011378 0.003204 -0.000248 0.000671 0Cu 1py 0.004322 -0.007292 0.004081 -0.009329 -0.002098 0.012633 0Cu 2pz -0.020526 -0.035430 0.001619 0.003990 -0.015775 0.002652 0Cu 2px -0.026180 0.094065 -0.033441 -0.008511 0.001408 -0.002346 0Cu 2py -0.011868 0.021160 -0.012462 0.025808 0.006022 -0.035346 0Cu 3pz -0.009092 -0.003055 -0.006869 0.006193 -0.010824 -0.000694 0Cu 3px -0.004070 0.004281 0.006304 -0.008540 -0.007412 0.004824 0Cu 3py -0.005068 -0.000627 0.006628 0.010886 -0.000718 -0.013132 0Cu 1dz2 0.006051 -0.003197 -0.002920 0.008456 0.011833 -0.003162 0Cu 1dxz 0.006924 -0.002567 -0.018030 -0.000860 -0.013442 0.005639 0Cu 1dyz 0.000057 -0.002407 -0.004245 0.008129 -0.002294 0.008483 0Cu 1dx2y2 0.000595 0.007379 0.009541 0.013379 -0.002218 0.016576 0Cu 1dxy 0.006370 0.008265 0.003598 -0.043229 -0.026767 -0.021428 0Cu 2dz2 -0.004319 -0.002828 -0.001267 0.001754 0.006232 -0.002450 0Cu 2dxz 0.003943 -0.000780 -0.009110 0.000307 -0.006448 0.004216 0Cu 2dyz 0.001186 -0.000751 -0.001690 0.002447 0.000558 0.003306 0Cu 2dx2y2 -0.002657 0.002979 0.004923 0.003079 -0.001478 0.006942 0Cu 2dxy 0.001830 0.003420 0.002361 -0.017325 -0.012183 -0.009832 0Cu 3dz2 0.043261 0.009114 -0.006939 0.014421 -0.004694 0.002712 0Cu 3dxz -0.002729 0.000017 -0.006433 -0.002777 0.001916 -0.012586 0Cu 3dyz -0.012789 -0.003351 -0.004875 0.011992 -0.012874 0.008333 0Cu 3dx2y2 0.017193 -0.000024 0.010274 0.024360 0.001639 0.014763 0Cu 3dxy 0.010643 0.003448 -0.001783 -0.025891 -0.009234 -0.001150 0Cu 4pz 0.206128 0.128593 0.127250 -0.034468 0.202450 -0.022771 0Cu 4px 0.128474 -0.273270 -0.112413 -0.101597 0.057035 -0.105539 0Cu 4py 0.013660 -0.048216 -0.119073 -0.151323 0.051276 0.221787 0Cu 4dz2 -0.772118 -0.191896 0.340701 -0.703936 0.076621 0.160631 0Cu 4dxz -0.012251 -0.140583 0.579016 -0.886269 -0.305483 0.061985 0Cu 4dyz -0.509329 -0.023792 0.223776 -0.060194 0.850715 -0.078302 0Cu 4dx2y2 -0.232281 0.163940 -0.670626 0.934702 0.529779 -0.456249 0Cu 4dxy -0.357795 -0.117605 -0.077099 0.812906 0.783844 0.247206 0Cu 1f0 -0.000125 0.000387 0.000113 0.000291 -0.000076 -0.000206 0Cu 1f+1 -0.000653 -0.000413 -0.000084 -0.000034 -0.000014 -0.000002 0Cu 1f-1 -0.000728 -0.000148 -0.000146 0.000513 -0.000421 -0.000246 0Cu 1f+2 0.000537 -0.000380 -0.000017 0.000222 0.000371 -0.000347 0Cu 1f-2 0.000099 -0.000123 0.000158 0.000721 0.000412 -0.000612 0Cu 1f+3 0.000196 -0.000535 -0.000316 0.000025 -0.000098 0.000163 0Cu 1f-3 0.000002 -0.000332 -0.000087 0.000468 -0.000156 -0.000111 1Cu 1s -0.003142 0.012459 -0.000107 -0.003637 -0.001060 -0.000001 1Cu 2s 0.009843 -0.038925 0.003476 0.012509 0.002787 0.000944 1Cu 3s -0.024702 0.098142 0.004582 -0.026712 -0.009274 0.001622 1Cu 4s -0.032327 0.126285 -0.037513 -0.051854 -0.005149 -0.010944 1Cu 5s 0.285055 -1.327140 1.332861 -0.051101 -0.278198 0.570048 1Cu 6s -0.398430 1.620136 -2.091038 -1.510754 -0.088760 -1.055865 1Cu 1pz 0.011825 -0.008102 0.000047 0.001463 -0.006584 0.000873 1Cu 1px -0.004084 0.032441 -0.011478 0.004632 0.001934 -0.000836 1Cu 1py 0.001429 0.008575 -0.005086 -0.009204 -0.002894 -0.013285 1Cu 2pz -0.033357 0.023457 -0.000731 -0.004152 0.017911 -0.002683 1Cu 2px 0.011938 -0.093277 0.033794 -0.012466 -0.005873 0.002749 1Cu 2py -0.003536 -0.024650 0.015309 0.025606 0.007874 0.037375 1Cu 3pz -0.009387 -0.000904 0.007112 -0.000534 0.012367 0.000751 1Cu 3px -0.002175 -0.004519 -0.006802 -0.010501 0.002831 -0.004234 1Cu 3py -0.004933 -0.001373 -0.005800 0.009403 0.005999 0.012614 1Cu 1dz2 -0.004061 -0.004855 -0.002970 -0.013636 0.008112 -0.004371 1Cu 1dxz -0.005667 -0.004018 -0.016601 0.008556 -0.012320 0.007098 1Cu 1dyz 0.001499 -0.001717 -0.004161 -0.006044 -0.006972 0.009868 1Cu 1dx2y2 -0.003113 0.005814 0.008066 -0.010957 -0.008613 0.016555 1Cu 1dxy -0.008054 0.004472 0.006595 0.047952 -0.003377 -0.021690 1Cu 2dz2 0.005289 -0.001081 -0.001307 -0.004373 0.004743 -0.002546 1Cu 2dxz -0.003236 -0.002293 -0.008189 0.003569 -0.005857 0.004866 1Cu 2dyz -0.000231 -0.000918 -0.001548 -0.002470 -0.000986 0.003716 1Cu 2dx2y2 0.001249 0.004214 0.004186 -0.002281 -0.003178 0.006794 1Cu 2dxy -0.002405 0.002319 0.003560 0.019103 -0.002634 -0.009563 1Cu 3dz2 -0.042790 -0.008652 -0.006251 -0.011712 -0.005873 -0.000406 1Cu 3dxz 0.002174 0.001217 -0.006542 0.002227 0.001668 -0.012344 1Cu 3dyz 0.012327 0.001404 -0.005169 -0.004984 -0.016114 0.008839 1Cu 3dx2y2 -0.015937 -0.006619 0.009160 -0.023702 -0.007951 0.014316 1Cu 3dxy -0.011630 -0.000254 -0.000720 0.025752 0.004312 -0.002103 1Cu 4pz 0.248405 -0.032826 -0.132094 0.082521 -0.210365 0.028584 1Cu 4px 0.014720 0.294068 0.095422 -0.061495 -0.107928 0.103989 1Cu 4py -0.002766 0.057165 0.098027 -0.121629 -0.134461 -0.232690 1Cu 4dz2 0.777496 0.092042 0.362835 0.560790 0.369414 0.182097 1Cu 4dxz 0.084280 -0.161323 0.671283 0.870625 0.158223 0.056107 1Cu 4dyz 0.465875 0.152109 0.170227 -0.376144 0.858346 -0.142657 1Cu 4dx2y2 0.137239 0.288328 -0.788663 -0.993804 0.008830 -0.450464 1Cu 4dxy 0.361596 0.036389 -0.165704 -1.068546 0.338480 0.247581 1Cu 1f0 0.000042 -0.000384 -0.000096 0.000263 0.000211 0.000251 1Cu 1f+1 -0.000759 0.000100 0.000105 -0.000047 0.000056 -0.000010 1Cu 1f-1 -0.000759 -0.000168 0.000217 0.000271 0.000703 0.000282 1Cu 1f+2 0.000391 0.000519 0.000015 0.000415 -0.000248 0.000341 1Cu 1f-2 0.000022 0.000111 -0.000092 0.000879 -0.000048 0.000686 1Cu 1f+3 -0.000035 0.000536 0.000313 -0.000052 0.000088 -0.000180 1Cu 1f-3 -0.000104 0.000266 0.000131 0.000344 0.000392 0.000134 2C 1s -0.003239 -0.006634 0.006951 0.002337 0.000395 0.001952 2C 2s -0.006658 -0.014463 0.014735 0.004946 0.000668 0.004171 2C 3s -0.006931 0.009575 0.012054 -0.003804 -0.000887 0.002456 2C 4s 0.165115 0.211827 -0.303059 -0.044188 -0.002690 -0.075060 2C 5s -1.359288 -1.188676 0.938373 0.097082 -0.295827 0.068065 2C 1pz -0.010465 -0.003036 0.001527 -0.023753 -0.007995 0.015441 2C 1px 0.026686 0.011295 -0.003170 0.054114 -0.050660 0.015072 2C 1py 0.054805 -0.012133 -0.028407 0.004978 -0.031391 0.000687 2C 2pz -0.047358 0.015446 -0.019239 -0.010617 0.025639 0.007770 2C 2px 0.034006 0.022776 -0.022720 0.045568 -0.069666 -0.013903 2C 2py 0.039950 -0.011278 -0.043032 0.055871 -0.020811 -0.003641 2C 3pz 0.429467 -1.033903 -0.303510 0.020293 -0.698678 -0.026673 2C 3px -0.640766 -0.468270 0.071694 -1.348863 1.379058 -0.258029 2C 3py -0.693458 -0.355637 1.174825 0.155363 0.149936 0.431944 2C 1dz2 -0.002808 0.006429 -0.001956 -0.003594 0.003987 -0.001340 2C 1dxz 0.004850 0.002212 -0.008805 -0.000829 -0.002482 -0.003940 2C 1dyz -0.001921 0.011381 -0.000254 0.007780 -0.003271 0.000703 2C 1dx2y2 0.000189 0.000032 0.006837 0.008834 -0.007696 0.004991 2C 1dxy -0.007940 0.002997 0.005695 -0.002765 0.009469 -0.001004 2C 2dz2 -0.023903 0.000731 0.030695 0.019021 0.031512 0.006460 2C 2dxz -0.028818 0.010280 0.035302 0.033647 -0.021219 0.013635 2C 2dyz 0.001975 -0.024485 -0.028116 -0.028055 0.039742 -0.025508 2C 2dx2y2 0.004358 -0.007853 -0.023079 -0.041439 0.011061 -0.010728 2C 2dxy 0.050492 -0.003405 -0.042666 0.032445 -0.058616 -0.006585 2C 1f0 -0.002519 -0.000391 0.001812 -0.004511 0.006872 -0.001059 2C 1f+1 0.004797 -0.001119 -0.003392 0.002040 -0.004628 -0.000669 2C 1f-1 0.000880 0.000500 -0.001353 0.003955 -0.001186 0.000919 2C 1f+2 -0.001743 0.002037 0.003957 0.005125 -0.004968 0.003155 2C 1f-2 -0.000454 0.001144 -0.001348 -0.000426 -0.000659 -0.000451 2C 1f+3 -0.004208 -0.000859 0.003489 -0.001615 0.005018 -0.000692 2C 1f-3 0.003716 -0.001068 -0.005439 -0.005035 0.001155 -0.002766 3C 1s 0.002921 -0.005483 0.005176 -0.003830 -0.003134 0.004365 3C 2s 0.005603 -0.012369 0.011100 -0.008211 -0.006452 0.009660 3C 3s 0.018236 0.020474 0.006472 0.002395 -0.002955 -0.005179 3C 4s -0.204376 0.105649 -0.209363 0.109064 0.122063 -0.124155 3C 5s -0.176670 -0.764125 0.658947 -0.258129 -0.159964 0.038534 3C 1pz 0.045142 -0.014092 -0.002552 -0.005880 0.012311 -0.029486 3C 1px -0.024445 -0.008098 -0.025021 0.030083 0.038438 0.048401 3C 1py 0.024208 0.004597 -0.024076 -0.022009 -0.028052 0.017661 3C 2pz 0.027942 -0.018168 -0.003448 -0.004701 0.006962 -0.051812 3C 2px -0.060968 -0.012982 -0.037774 -0.011706 0.020790 0.064497 3C 2py 0.036379 -0.016611 0.011883 0.011849 -0.013276 0.027153 3C 3pz -1.195153 -0.382866 0.932876 -0.060492 0.137883 1.078480 3C 3px 0.491189 -0.103844 0.948727 -0.631893 -0.644759 -1.714141 3C 3py -0.562484 1.023604 0.383085 -0.335817 -0.344737 -0.158209 3C 1dz2 0.002987 -0.003334 -0.008132 0.005299 0.004455 0.006638 3C 1dxz 0.009425 0.002311 -0.003420 -0.003036 -0.003036 -0.011649 3C 1dyz 0.009521 -0.009765 -0.003749 0.002792 0.002785 0.001653 3C 1dx2y2 -0.004927 -0.005828 0.011306 -0.004177 -0.001805 0.002395 3C 1dxy 0.005774 -0.004325 0.003459 -0.001387 -0.002244 -0.008548 3C 2dz2 0.020316 0.006979 0.029083 -0.009303 -0.017849 -0.050009 3C 2dxz -0.041506 -0.000527 -0.007284 0.014249 0.006913 0.065277 3C 2dyz -0.070824 0.017455 0.051759 0.007839 0.012219 0.023508 3C 2dx2y2 0.051956 -0.002526 -0.063515 0.032515 0.039979 0.016694 3C 2dxy -0.007588 0.004530 0.013553 0.022254 0.015379 -0.027961 3C 1f0 0.003160 -0.000040 -0.004333 0.003560 0.003632 0.004799 3C 1f+1 0.006180 -0.000566 -0.004316 0.000688 0.000952 -0.006423 3C 1f-1 -0.003594 0.000476 0.003123 -0.001149 -0.000411 -0.001864 3C 1f+2 0.005175 0.000451 -0.000603 -0.001749 -0.000934 0.001809 3C 1f-2 -0.005875 0.001188 0.004084 0.001872 0.001696 0.002132 3C 1f+3 -0.002208 -0.001139 -0.006292 0.004027 0.003858 0.009259 3C 1f-3 -0.005328 0.000948 0.001339 0.001597 0.001796 0.003123 4C 1s 0.004927 0.002108 -0.003819 0.005734 -0.006939 0.003955 4C 2s 0.010223 0.003829 -0.008048 0.012337 -0.016342 0.008945 4C 3s -0.019451 0.052166 -0.053735 -0.042454 0.070616 -0.036964 4C 4s 0.034929 -0.485703 0.360470 -0.006760 -0.166322 0.030313 4C 5s 0.836352 0.714136 0.600972 0.620336 -0.131649 0.257864 4C 1pz 0.005834 -0.049773 0.030945 -0.032423 0.013393 0.008044 4C 1px 0.001610 -0.005908 -0.003306 0.021418 -0.032777 -0.015687 4C 1py 0.005142 -0.038516 -0.014684 -0.009118 0.007244 -0.006852 4C 2pz 0.015728 -0.165596 0.126094 0.136006 -0.003522 0.034105 4C 2px 0.034325 -0.039008 0.001695 -0.248583 0.039701 -0.051815 4C 2py 0.030425 -0.111822 0.054220 -0.033175 0.027241 0.007233 4C 3pz -0.659867 -0.898022 1.035145 0.001317 -0.457126 0.371907 4C 3px 0.473627 -0.010862 -0.100878 0.486043 -0.426888 0.010380 4C 3py 0.032143 -0.731755 0.005933 -0.026855 -0.453231 -0.067822 4C 1dz2 -0.002362 0.004796 0.000054 0.003896 0.000884 -0.001516 4C 1dxz -0.003349 0.003351 0.005617 0.001163 0.004260 0.003725 4C 1dyz 0.001695 0.002143 -0.008594 -0.004789 -0.001207 -0.001083 4C 1dx2y2 -0.000595 -0.005694 -0.001916 0.000442 -0.003750 0.002591 4C 1dxy 0.005933 -0.000687 -0.003012 0.000956 -0.002891 0.000186 4C 2dz2 0.005773 0.018374 -0.014100 0.027535 -0.022541 0.001287 4C 2dxz -0.023330 0.026341 -0.031009 -0.122391 0.043778 -0.024274 4C 2dyz 0.019876 0.000200 0.028368 0.002562 -0.046109 0.024361 4C 2dx2y2 0.057586 -0.048308 0.031384 0.057110 -0.038151 0.020019 4C 2dxy -0.018989 -0.033661 0.033599 -0.074639 0.028747 -0.001198 4C 1f0 -0.001011 0.002997 -0.002538 0.001130 -0.001856 -0.000102 4C 1f+1 -0.005791 0.006019 -0.003757 -0.003109 0.009656 -0.002353 4C 1f-1 -0.000167 -0.000467 -0.003935 0.001134 0.001186 -0.001774 4C 1f+2 0.002282 -0.004464 0.005459 0.005645 -0.003446 0.002319 4C 1f-2 -0.001556 -0.001159 -0.000723 -0.005209 0.004448 -0.001688 4C 1f+3 0.000468 -0.001156 -0.001120 0.005251 -0.000284 0.000248 4C 1f-3 -0.004389 0.005550 -0.003322 0.003232 0.001609 -0.000995 5C 1s 0.000566 0.001600 0.001785 -0.002043 0.009163 -0.002101 5C 2s 0.001592 0.002902 0.004685 -0.004712 0.020899 -0.004828 5C 3s -0.011635 0.049527 -0.086350 0.039261 -0.047384 -0.006504 5C 4s 0.103403 -0.457526 0.353614 -0.125820 -0.013410 0.076046 5C 5s 0.208051 0.639965 0.481856 -0.468804 0.068139 0.786209 5C 1pz 0.038406 -0.027073 -0.018020 0.045681 0.000437 -0.031518 5C 1px 0.011015 -0.024243 -0.013444 0.017837 -0.002592 0.047850 5C 1py 0.001240 0.046578 -0.021977 0.007810 0.014850 -0.009948 5C 2pz 0.102790 -0.085783 0.015201 0.097813 0.005168 0.025778 5C 2px -0.052500 -0.076902 0.099498 -0.249012 -0.107743 -0.051638 5C 2py -0.011442 0.166439 -0.090062 0.064204 0.045465 -0.081378 5C 3pz 0.294522 -0.508438 -0.015393 -0.093479 0.119562 -0.292171 5C 3px -0.601137 -0.569098 0.284473 0.153650 0.485783 0.952766 5C 3py 0.468748 0.719594 -0.938667 0.033374 -0.244401 -0.118159 5C 1dz2 0.006711 0.002286 -0.000646 -0.001794 -0.004317 0.002929 5C 1dxz -0.002379 0.004146 -0.003307 0.000094 -0.003416 -0.000677 5C 1dyz -0.001467 -0.000035 0.006130 -0.002345 -0.005165 0.004661 5C 1dx2y2 0.002976 -0.006236 -0.002128 0.002052 0.005407 -0.004069 5C 1dxy -0.000604 -0.003536 0.001100 -0.003208 -0.000996 0.003809 5C 2dz2 -0.013686 0.033525 -0.046964 0.036529 -0.001949 0.031247 5C 2dxz 0.031132 0.041394 -0.004990 -0.022170 -0.033891 -0.061107 5C 2dyz 0.033900 0.021442 -0.047297 -0.049515 -0.044928 -0.030724 5C 2dx2y2 -0.012455 -0.049531 0.068575 -0.097069 -0.021089 -0.021720 5C 2dxy 0.021524 -0.019050 -0.022329 0.052059 0.019699 0.040046 5C 1f0 -0.001361 0.003985 0.001398 -0.004420 -0.003449 -0.003021 5C 1f+1 0.000623 0.004908 -0.004838 0.003211 -0.000377 0.003834 5C 1f-1 -0.000562 0.000036 0.002538 -0.001643 -0.000575 -0.000910 5C 1f+2 0.000840 0.000593 0.004695 0.002056 0.000639 -0.001606 5C 1f-2 0.000696 -0.004114 0.004075 0.003869 0.004341 0.004899 5C 1f+3 0.001840 0.004961 -0.005003 0.002021 -0.003225 -0.004693 5C 1f-3 0.002231 -0.005896 0.008242 -0.003439 0.001539 -0.002962 6C 1s -0.000889 0.001458 0.001681 -0.002027 0.009742 -0.002359 6C 2s -0.002000 0.002500 0.004455 -0.004642 0.022129 -0.005337 6C 3s -0.010357 0.049648 -0.087525 -0.005604 -0.062083 -0.005909 6C 4s 0.081567 -0.464525 0.361233 0.066091 0.033877 0.084643 6C 5s -0.490003 0.524008 0.477575 0.320381 0.303989 0.687058 6C 1pz 0.025734 0.041823 0.020554 0.040845 0.018984 0.028985 6C 1px 0.002537 0.022632 0.013809 0.012323 0.013329 -0.050828 6C 1py 0.019574 -0.043077 0.022095 0.010966 -0.012238 0.010396 6C 2pz 0.061666 0.123663 -0.010356 0.095193 0.037083 -0.029130 6C 2px -0.075381 0.039877 -0.116639 -0.257476 -0.021929 0.055723 6C 2py 0.054054 -0.160009 0.092485 0.063448 -0.014078 0.075713 6C 3pz 0.091321 0.624267 -0.023850 0.001566 -0.143606 0.238699 6C 3px -0.739236 0.204110 -0.187234 0.374876 -0.284064 -0.949596 6C 3py 0.711256 -0.526557 0.973625 -0.205172 0.231756 0.175977 6C 1dz2 -0.007460 -0.000452 -0.000373 0.003384 -0.003331 0.002853 6C 1dxz 0.000519 0.004556 -0.003476 0.001642 -0.003320 -0.000573 6C 1dyz 0.001223 0.000261 0.006363 0.003581 -0.003497 0.004043 6C 1dx2y2 -0.000294 -0.006924 -0.002452 -0.003994 0.003821 -0.003872 6C 1dxy 0.001753 -0.002862 0.001287 0.003284 0.000052 0.004014 6C 2dz2 -0.001219 0.035842 -0.050384 -0.025234 -0.021537 0.031633 6C 2dxz -0.044738 0.025059 0.000699 0.036373 -0.019248 -0.060982 6C 2dyz -0.040957 0.006275 -0.042789 0.067731 -0.017894 -0.033080 6C 2dx2y2 0.031564 -0.040903 0.076272 0.086043 0.031056 -0.024144 6C 2dxy -0.012391 -0.025807 -0.026631 -0.054019 -0.005626 0.039049 6C 1f0 0.000154 -0.004189 -0.001919 -0.005420 0.000963 0.003050 6C 1f+1 0.002479 -0.004217 0.005111 0.002107 0.002015 -0.003770 6C 1f-1 -0.000524 -0.000224 -0.002635 -0.001437 -0.000294 0.000989 6C 1f+2 0.000977 -0.000169 -0.004515 0.002460 0.000363 0.001653 6C 1f-2 -0.001046 0.004002 -0.003686 0.005776 -0.002018 -0.004990 6C 1f+3 0.003690 -0.003710 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32O 1py -0.002747 0.018345 -0.036646 -0.067008 0.006736 0.022179 32O 2pz 0.024025 -0.028655 0.010051 0.014581 0.005754 -0.006573 32O 2px -0.014838 0.081759 -0.017724 -0.032728 -0.000708 0.013478 32O 2py -0.007347 0.015082 -0.031535 -0.063224 0.011716 0.031820 32O 3pz 0.027849 0.004785 -0.104071 -0.105516 -0.032892 -0.020915 32O 3px 0.042904 0.014485 0.276632 0.408443 0.047464 0.075462 32O 3py 0.021661 -0.019787 0.000622 -0.086616 -0.011802 0.039562 32O 1dz2 -0.000161 0.001457 0.000672 -0.000488 0.001807 -0.000993 32O 1dxz 0.001408 0.002229 -0.000799 0.001473 -0.001326 0.000850 32O 1dyz -0.000120 0.000090 0.000442 -0.002533 0.002574 -0.000320 32O 1dx2y2 0.001533 -0.002083 0.000012 0.000401 -0.000439 0.000664 32O 1dxy -0.000433 -0.000231 0.000594 0.000475 0.000303 -0.001488 32O 2dz2 0.000958 0.003292 0.003077 0.002685 -0.000761 0.003366 32O 2dxz -0.000451 0.007635 -0.002622 -0.005560 0.002127 0.000247 32O 2dyz 0.001081 -0.000600 0.001939 0.000307 0.000714 0.001690 32O 2dx2y2 0.005264 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0.028119 0.001355 33O 1py 0.010439 -0.015742 -0.009105 -0.009190 -0.002315 -0.026759 33O 2pz 0.018165 -0.023389 -0.047809 0.037765 0.044069 -0.008283 33O 2px 0.015772 -0.006126 0.037115 -0.067815 -0.014936 0.013514 33O 2py 0.008340 -0.007135 -0.013019 -0.000424 -0.026826 -0.016196 33O 3pz 0.028693 0.147529 -0.032668 -0.011499 0.276972 0.012289 33O 3px 0.217883 -0.212362 0.211672 -0.233118 -0.255122 0.103980 33O 3py -0.065324 -0.070663 -0.010623 -0.101775 0.110500 -0.066753 33O 1dz2 0.000548 -0.001339 -0.000288 -0.000783 -0.000118 0.001496 33O 1dxz -0.000375 0.003176 -0.000601 -0.000821 -0.000510 0.000126 33O 1dyz 0.000869 -0.001138 0.000179 -0.000887 0.000199 0.000051 33O 1dx2y2 0.000453 -0.001240 0.000195 0.000373 -0.000178 0.000288 33O 1dxy -0.000416 0.000179 -0.000879 0.000856 -0.000202 0.000356 33O 2dz2 0.002394 -0.001834 -0.001270 0.000265 -0.002592 0.002599 33O 2dxz -0.003484 -0.008434 0.011502 -0.031544 -0.040227 0.007863 33O 2dyz -0.006535 -0.003103 -0.007143 0.003663 -0.004037 -0.002569 33O 2dx2y2 -0.002589 0.009258 -0.007452 0.010199 0.019368 -0.007108 33O 2dxy 0.003822 0.002112 -0.003720 0.003253 0.000686 0.001571 33O 1f0 0.000484 -0.000029 0.000264 -0.000977 -0.000954 0.000584 33O 1f+1 0.000137 -0.000562 0.000928 -0.001139 -0.000856 0.000131 33O 1f-1 -0.000015 0.000346 -0.000408 0.000171 0.000082 0.000131 33O 1f+2 -0.000590 0.000496 -0.001114 0.001743 0.001642 -0.000452 33O 1f-2 0.000804 -0.000396 0.000414 -0.000296 0.000400 0.000206 33O 1f+3 0.000088 0.000283 -0.000355 0.000505 0.001153 -0.000286 33O 1f-3 0.000390 -0.000287 -0.000363 -0.000209 0.000116 -0.000066 34O 1s 0.001147 -0.004613 0.004618 0.011570 -0.005274 0.008134 34O 2s 0.002560 -0.011481 0.010994 0.028758 -0.013132 0.021417 34O 3s 0.000827 0.020812 -0.009206 -0.051955 0.027512 -0.060366 34O 4s -0.023958 0.002845 -0.062842 -0.044815 0.007793 0.084485 34O 5s -0.193535 0.454290 -0.687015 -1.011596 0.092514 -0.730698 34O 1pz -0.029430 -0.021466 0.000415 0.015566 0.012883 0.004882 34O 1px 0.006266 -0.031002 -0.004670 -0.022388 0.017791 -0.017360 34O 1py -0.039158 0.021574 0.025419 -0.006493 -0.010553 -0.017749 34O 2pz -0.034680 -0.016901 0.020394 0.029251 0.004818 -0.023071 34O 2px -0.016125 -0.009985 -0.059326 -0.083763 0.000955 -0.014473 34O 2py -0.008121 0.022075 0.043419 0.010092 -0.004157 -0.011437 34O 3pz -0.088839 -0.116801 -0.039798 0.077573 0.016092 0.073787 34O 3px -0.149315 0.209140 -0.305901 -0.196074 -0.107936 0.039784 34O 3py -0.192362 -0.032009 -0.013134 -0.154442 0.047972 -0.093407 34O 1dz2 -0.001343 0.001682 -0.000272 -0.000332 0.001038 0.000179 34O 1dxz 0.000502 0.000022 0.000697 0.000624 0.001155 0.001802 34O 1dyz -0.000214 0.000636 0.000036 -0.000623 -0.000095 0.000129 34O 1dx2y2 0.000079 -0.002343 0.000591 -0.000442 -0.000562 0.000558 34O 1dxy -0.000161 0.002067 0.000468 -0.000984 -0.000193 -0.000707 34O 2dz2 0.000641 -0.005830 0.013944 0.020461 0.005020 -0.001415 34O 2dxz -0.004342 -0.006179 0.008640 0.001756 0.002790 -0.002668 34O 2dyz 0.000533 0.001356 0.002897 0.000122 -0.003527 0.005093 34O 2dx2y2 -0.007050 0.007513 -0.028650 -0.026062 -0.010622 0.015078 34O 2dxy -0.003341 0.000391 0.010441 0.009076 0.003449 -0.004125 34O 1f0 0.000329 -0.000103 -0.000702 -0.000495 -0.000139 -0.000034 34O 1f+1 -0.000119 -0.000738 0.001187 0.001554 0.000407 -0.000241 34O 1f-1 -0.000180 0.000196 -0.000357 -0.000072 -0.000108 -0.000320 34O 1f+2 -0.000599 -0.000003 0.000880 0.000401 0.000181 -0.000315 34O 1f-2 0.000192 -0.000069 0.000225 -0.000328 -0.000470 0.000172 34O 1f+3 0.000927 -0.000170 0.001395 0.001709 0.000670 -0.000229 34O 1f-3 -0.000445 0.000533 -0.001247 -0.001052 -0.000180 -0.000244 35O 1s 0.009872 -0.001014 0.002967 -0.000354 0.003167 -0.004965 35O 2s 0.024028 -0.002436 0.006959 -0.000619 0.007782 -0.012218 35O 3s -0.038988 0.001312 -0.004757 -0.000779 -0.012469 0.022331 35O 4s -0.080246 -0.004299 -0.037133 0.022959 -0.032794 0.026604 35O 5s -0.180136 0.381228 -0.453958 -0.192769 -0.136809 0.063248 35O 1pz -0.006272 -0.029865 -0.008207 -0.015557 -0.040501 0.000191 35O 1px -0.012788 -0.025817 -0.025603 0.009779 -0.016529 -0.006135 35O 1py 0.038603 -0.021316 -0.000073 0.029226 0.002566 0.020322 35O 2pz -0.013117 -0.027113 -0.028528 -0.014727 -0.015328 -0.013164 35O 2px -0.020385 -0.009657 -0.055214 -0.019703 -0.041115 -0.009977 35O 2py 0.034144 -0.003469 -0.001615 0.007510 0.029382 0.014509 35O 3pz 0.141135 -0.015691 0.150904 0.039955 -0.140978 0.050947 35O 3px 0.024267 0.329511 -0.219263 -0.123312 -0.035418 -0.002328 35O 3py 0.232202 0.093416 -0.106480 0.115185 -0.090085 0.010891 35O 1dz2 -0.000095 0.001298 -0.000160 -0.001590 -0.000796 -0.000297 35O 1dxz -0.000821 -0.001025 -0.000637 0.000254 -0.000820 -0.000886 35O 1dyz 0.000789 -0.001138 -0.000622 0.000159 -0.000544 -0.000383 35O 1dx2y2 0.000046 -0.001779 0.000285 0.000369 0.001873 -0.001280 35O 1dxy 0.000477 -0.002470 0.000592 0.000074 0.000015 -0.000299 35O 2dz2 0.003795 -0.004561 0.006764 0.001127 0.011654 0.002085 35O 2dxz 0.000824 -0.002108 -0.000261 0.000157 -0.002453 -0.002119 35O 2dyz -0.004829 -0.003473 -0.007803 0.007483 0.002094 -0.003260 35O 2dx2y2 -0.004476 0.009659 -0.010867 -0.008304 -0.010853 -0.002744 35O 2dxy 0.007982 0.008167 -0.009878 -0.003070 -0.005520 0.001528 35O 1f0 -0.000014 -0.000352 0.000584 0.000356 0.000060 0.000120 35O 1f+1 0.000093 -0.000360 0.000641 0.000183 -0.000033 0.000068 35O 1f-1 -0.000181 -0.000236 0.000308 -0.000362 -0.000822 0.000060 35O 1f+2 -0.000172 0.000204 0.000071 -0.000575 0.000181 -0.000149 35O 1f-2 0.000207 0.000517 -0.000991 0.000102 -0.000128 -0.000457 35O 1f+3 0.000884 0.000224 0.000755 0.000284 0.000391 0.000317 35O 1f-3 -0.000285 -0.001056 0.001266 0.000687 0.000350 0.000205 144 145 146 147 148 149 0.24896 0.25109 0.25517 0.26677 0.27086 0.28890 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.001605 -0.000349 0.005904 -0.000031 0.000377 0.000118 0Cu 2s 0.005255 0.001032 -0.018033 0.000140 -0.001178 -0.000668 0Cu 3s -0.012239 -0.002856 0.047248 -0.000170 0.002974 0.000413 0Cu 4s -0.019718 -0.002755 0.056463 -0.000892 0.004042 0.004463 0Cu 5s 0.042977 -0.044629 -0.506940 0.053920 -0.053673 0.041725 0Cu 6s -0.418459 0.115613 -0.140362 -0.054229 -0.229739 0.900202 0Cu 1pz -0.005169 -0.012082 -0.000857 -0.002734 0.001592 0.004219 0Cu 1px -0.000073 -0.002874 -0.010924 -0.000086 -0.000212 0.006192 0Cu 1py -0.000847 0.001782 -0.001601 -0.000708 -0.002361 -0.005788 0Cu 2pz 0.014291 0.034150 0.002504 0.007876 -0.004514 -0.011807 0Cu 2px 0.000079 0.008010 0.030137 0.000276 0.000336 -0.017277 0Cu 2py 0.002464 -0.004856 0.004563 0.001943 0.006448 0.016530 0Cu 3pz 0.005679 0.009365 -0.000299 0.000656 -0.002552 -0.005681 0Cu 3px 0.001256 0.003438 0.014784 -0.000221 0.002612 -0.007842 0Cu 3py -0.000133 -0.002711 0.002273 0.001122 0.003953 0.003392 0Cu 1dz2 0.036659 -0.018302 0.000113 0.032458 0.014381 0.042205 0Cu 1dxz -0.030016 0.018745 -0.007329 0.017961 -0.062176 -0.019209 0Cu 1dyz -0.036799 -0.008233 -0.017910 -0.016679 0.010636 0.008081 0Cu 1dx2y2 -0.008437 0.005252 -0.002904 0.022826 -0.026854 -0.006357 0Cu 1dxy -0.001459 -0.001756 0.035502 0.007484 -0.007521 0.020719 0Cu 2dz2 0.007469 -0.006593 -0.001802 0.013972 0.008544 0.019010 0Cu 2dxz -0.014196 0.007937 -0.005604 0.007193 -0.022692 -0.007210 0Cu 2dyz -0.016427 -0.002637 -0.006666 -0.009155 0.000230 0.010632 0Cu 2dx2y2 -0.007811 0.003588 0.001392 0.009287 -0.007015 -0.000672 0Cu 2dxy -0.003618 0.000918 0.012071 0.002388 -0.003162 0.010415 0Cu 3dz2 0.071440 -0.017701 0.014076 0.013561 -0.009365 0.014533 0Cu 3dxz -0.005044 0.011825 0.012532 0.007985 -0.055108 -0.017882 0Cu 3dyz -0.008420 -0.012444 -0.015015 0.014865 0.033626 -0.049038 0Cu 3dx2y2 0.025949 -0.008250 -0.020893 0.012960 -0.041915 -0.016363 0Cu 3dxy 0.016547 -0.012078 0.037831 0.010705 -0.003560 -0.004279 0Cu 4pz -0.031346 -0.151563 0.017496 -0.001194 0.149277 0.188444 0Cu 4px 0.081983 -0.037326 -0.239827 0.007519 0.002170 0.116332 0Cu 4py 0.005962 0.039110 -0.143326 -0.027848 -0.043373 -0.120596 0Cu 4dz2 -0.343567 0.998702 -0.348884 0.102192 0.620928 -1.031876 0Cu 4dxz 0.211337 -0.404662 -0.390241 -0.266453 0.905499 0.188028 0Cu 4dyz 1.539429 1.789808 0.275469 1.296780 0.280344 -0.481420 0Cu 4dx2y2 -0.677303 0.240069 0.594302 -0.125020 0.794406 0.061966 0Cu 4dxy 0.183164 0.652718 -0.292524 0.369879 0.375590 -0.431141 0Cu 1f0 0.000262 -0.000399 0.000024 -0.000209 -0.000651 0.000290 0Cu 1f+1 -0.000320 0.000315 0.000052 0.000114 0.000300 -0.000542 0Cu 1f-1 -0.000108 0.000054 -0.000034 0.000348 0.000386 0.000107 0Cu 1f+2 -0.000689 -0.000455 -0.000433 0.000225 0.000215 0.000320 0Cu 1f-2 0.000584 0.000505 -0.000065 -0.000328 -0.000003 0.000267 0Cu 1f+3 0.000523 0.000104 0.000146 -0.000386 -0.000677 0.000037 0Cu 1f-3 0.000076 -0.000352 0.000060 0.000033 -0.000267 0.000671 1Cu 1s 0.001460 -0.000242 -0.005705 -0.000096 -0.000409 -0.000128 1Cu 2s -0.004791 0.000701 0.016953 0.000345 0.001238 0.000761 1Cu 3s 0.011130 -0.001998 -0.046502 -0.000674 -0.003294 -0.000396 1Cu 4s 0.018398 -0.001791 -0.050095 -0.001623 -0.003982 -0.005372 1Cu 5s -0.048988 -0.056732 0.387159 0.049674 0.050897 -0.023048 1Cu 6s 0.433122 0.094843 0.314034 -0.090366 0.237277 -0.921847 1Cu 1pz -0.004849 0.013288 -0.000730 0.002354 0.001644 0.004330 1Cu 1px -0.000236 0.003509 -0.009892 0.000065 -0.000268 0.006036 1Cu 1py -0.000807 -0.001237 -0.000784 0.001093 -0.002201 -0.005906 1Cu 2pz 0.013403 -0.037721 0.002251 -0.006829 -0.004688 -0.012207 1Cu 2px 0.000541 -0.009836 0.027165 -0.000191 0.000464 -0.016879 1Cu 2py 0.002368 0.003338 0.002209 -0.003024 0.006036 0.016994 1Cu 3pz 0.005571 -0.009474 -0.001314 -0.000051 -0.002397 -0.005192 1Cu 3px 0.001414 -0.003840 0.014941 -0.000060 0.002916 -0.007530 1Cu 3py -0.000279 0.002081 0.002049 -0.001541 0.003552 0.002552 1Cu 1dz2 -0.037423 -0.014718 -0.001480 0.032638 -0.008241 -0.040411 1Cu 1dxz 0.029045 0.015992 0.007677 0.010882 0.061942 0.017781 1Cu 1dyz 0.031448 -0.009588 0.016527 -0.015284 -0.010671 -0.002270 1Cu 1dx2y2 0.006793 0.005535 0.002739 0.019534 0.029283 0.006491 1Cu 1dxy -0.000522 -0.001641 -0.033700 0.005949 0.008897 -0.018614 1Cu 2dz2 -0.007639 -0.005486 0.001406 0.014371 -0.005316 -0.017645 1Cu 2dxz 0.013239 0.006237 0.005897 0.004734 0.022080 0.006223 1Cu 2dyz 0.013300 -0.002679 0.005960 -0.009147 -0.000010 -0.007018 1Cu 2dx2y2 0.006946 0.003317 -0.001844 0.008484 0.007889 0.000737 1Cu 2dxy 0.002555 0.000705 -0.011013 0.001728 0.003754 -0.008969 1Cu 3dz2 -0.073587 -0.010131 -0.015158 0.010332 0.011017 -0.011332 1Cu 3dxz 0.005752 0.012607 -0.011842 0.000848 0.053734 0.017496 1Cu 3dyz 0.003393 -0.010766 0.012780 0.019376 -0.030640 0.053806 1Cu 3dx2y2 -0.026928 -0.005502 0.019904 0.006943 0.042903 0.016281 1Cu 3dxy -0.018248 -0.008190 -0.038051 0.009463 0.005048 0.006606 1Cu 4pz -0.038398 0.170673 0.029284 -0.019185 0.145110 0.189270 1Cu 4px 0.073906 0.046485 -0.244182 -0.010927 -0.002537 0.116761 1Cu 4py 0.006169 -0.023134 -0.137838 0.031978 -0.038833 -0.118079 1Cu 4dz2 0.428133 0.953431 0.344884 0.225358 -0.626115 1.028467 1Cu 4dxz -0.233176 -0.430699 0.339393 -0.138941 -0.923573 -0.166066 1Cu 4dyz -1.327329 1.913968 -0.256608 1.344316 -0.169932 0.460980 1Cu 4dx2y2 0.713823 0.215341 -0.530830 -0.034213 -0.804501 -0.070679 1Cu 4dxy -0.094974 0.664608 0.296339 0.422328 -0.339584 0.429850 1Cu 1f0 0.000287 0.000379 0.000010 0.000291 -0.000607 0.000296 1Cu 1f+1 -0.000335 -0.000333 0.000041 -0.000144 0.000281 -0.000537 1Cu 1f-1 -0.000054 -0.000109 -0.000041 -0.000404 0.000350 0.000118 1Cu 1f+2 -0.000713 0.000607 -0.000419 -0.000263 0.000175 0.000349 1Cu 1f-2 0.000516 -0.000583 -0.000108 0.000328 0.000046 0.000294 1Cu 1f+3 0.000528 -0.000176 0.000153 0.000492 -0.000615 -0.000001 1Cu 1f-3 0.000104 0.000339 0.000078 0.000003 -0.000265 0.000677 2C 1s 0.002817 0.002819 -0.000263 -0.006788 0.001821 0.001024 2C 2s 0.006092 0.005812 -0.000209 -0.014384 0.003833 0.002332 2C 3s -0.004392 -0.005325 -0.006053 -0.006633 -0.003018 -0.006416 2C 4s -0.065042 -0.076981 0.023337 0.287278 -0.024539 0.008566 2C 5s -0.182666 -0.107392 0.762899 -1.541476 -0.990560 -0.684589 2C 1pz -0.032203 -0.058305 -0.018826 0.059778 -0.017592 -0.009634 2C 1px 0.003321 0.010286 0.041167 0.017860 -0.002411 -0.015007 2C 1py -0.003949 -0.038175 0.010442 -0.013683 -0.002156 0.000245 2C 2pz -0.017268 -0.030758 -0.016388 0.023024 0.030634 0.026243 2C 2px 0.069547 0.027983 0.054603 -0.002241 -0.043092 -0.037468 2C 2py 0.016136 -0.013530 -0.002395 0.035665 -0.007282 -0.027188 2C 3pz -0.347532 0.056589 0.793134 -0.444642 -0.360034 -0.593494 2C 3px -0.112681 -1.115260 -1.327383 -0.209359 -0.668871 1.211722 2C 3py 0.189060 -0.401187 -0.300760 0.225894 -0.129558 0.142449 2C 1dz2 -0.000932 -0.001425 -0.004117 -0.000615 0.000162 0.005471 2C 1dxz 0.000417 0.005390 0.008715 -0.001208 -0.001648 -0.008125 2C 1dyz 0.001173 0.005322 0.002003 0.001662 0.004897 -0.001444 2C 1dx2y2 0.000199 0.003571 0.003813 0.002909 0.004501 -0.003143 2C 1dxy 0.006362 -0.002322 -0.002665 0.004430 -0.004956 -0.002505 2C 2dz2 0.022543 0.021576 -0.004479 0.004001 0.014834 0.030292 2C 2dxz 0.022052 0.042293 0.004521 0.020895 0.022374 -0.040543 2C 2dyz 0.014936 0.028107 -0.013988 -0.048165 0.007826 0.019976 2C 2dx2y2 -0.001739 -0.034114 -0.008655 0.003239 -0.009072 0.009290 2C 2dxy 0.005711 0.036425 0.041419 -0.021955 0.025021 -0.027708 2C 1f0 0.001703 -0.003521 -0.003533 0.000389 -0.003353 0.003720 2C 1f+1 0.000123 0.004651 0.003431 -0.005988 0.004198 -0.001457 2C 1f-1 -0.000722 0.003952 0.001284 0.003890 0.002984 -0.000119 2C 1f+2 -0.000840 0.000604 0.002005 0.003404 0.001787 -0.002980 2C 1f-2 0.000863 -0.000690 -0.000556 0.005111 -0.002235 -0.002216 2C 1f+3 0.004215 0.000709 -0.003487 -0.000572 -0.001398 0.001060 2C 1f-3 -0.001148 -0.002687 -0.000165 -0.003059 -0.002349 0.001743 3C 1s 0.001902 -0.002596 0.002093 0.006369 0.001185 0.000703 3C 2s 0.003721 -0.005293 0.004716 0.013591 0.001987 0.000973 3C 3s 0.003412 0.003353 -0.010964 0.005994 0.008398 0.008903 3C 4s -0.065751 0.078082 0.003581 -0.265595 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-0.004557 -0.045457 4C 5s 0.488738 -0.596336 -0.670448 -1.277372 1.055084 0.519119 4C 1pz 0.001485 0.010838 0.019154 -0.034989 -0.009423 0.024296 4C 1px 0.038300 0.034151 0.004840 -0.015289 0.001685 -0.021958 4C 1py -0.042091 0.035630 -0.009250 0.058155 -0.045735 -0.049214 4C 2pz 0.073759 0.036775 -0.039321 -0.126223 0.111963 0.134400 4C 2px 0.101969 0.035013 0.088418 -0.018332 0.001149 -0.177370 4C 2py -0.014353 0.064838 -0.021570 0.057818 -0.021185 -0.112409 4C 3pz -0.326123 -1.135094 -0.118166 -0.898377 -0.754626 0.073618 4C 3px -0.042748 0.701575 1.967106 0.195797 -0.178524 -2.043704 4C 3py -0.183996 -0.449484 0.794172 -1.098723 -0.499613 -0.528240 4C 1dz2 0.004499 0.003055 -0.001299 0.005650 -0.003968 -0.004404 4C 1dxz -0.005103 0.004052 -0.003533 -0.002276 0.006779 0.005586 4C 1dyz -0.004946 -0.003575 0.001136 0.004294 0.000868 -0.001169 4C 1dx2y2 -0.006336 -0.010215 -0.002515 0.007468 0.000817 -0.003567 4C 1dxy -0.000719 -0.009234 0.000156 0.003605 -0.003531 0.006118 4C 2dz2 -0.047625 0.000577 0.003334 0.006573 -0.017556 0.021864 4C 2dxz 0.019106 0.024036 0.026860 0.019892 -0.045338 -0.054388 4C 2dyz -0.019331 -0.051532 0.015068 0.027618 -0.033327 -0.024520 4C 2dx2y2 0.023537 -0.049574 -0.010225 -0.050725 0.030135 0.000857 4C 2dxy -0.002769 -0.066644 -0.015714 -0.004531 0.000657 -0.045243 4C 1f0 -0.001479 0.006141 0.000224 0.002005 0.002387 -0.000390 4C 1f+1 0.001697 0.006653 -0.000474 0.007206 -0.003687 0.001261 4C 1f-1 0.000595 0.003404 0.000437 -0.001676 -0.000565 0.002488 4C 1f+2 -0.000877 -0.008069 -0.000868 -0.003620 -0.000391 0.000998 4C 1f-2 0.001260 -0.000630 0.002050 -0.004109 -0.001096 -0.001544 4C 1f+3 -0.002898 0.000148 0.001832 0.003620 0.000268 -0.001080 4C 1f-3 0.000736 0.008176 0.002363 -0.000762 0.001128 0.002764 5C 1s 0.005787 0.018051 0.003281 -0.007556 0.005751 0.007917 5C 2s 0.012313 0.041655 0.007060 -0.017031 0.012206 0.016863 5C 3s -0.040242 -0.144739 -0.020800 -0.002199 -0.021965 -0.015539 5C 4s -0.000353 0.236741 0.012827 0.326425 -0.080787 -0.204436 5C 5s 0.706120 0.421566 0.847815 1.271128 0.801857 1.293273 5C 1pz -0.000575 -0.032710 -0.036274 -0.055585 0.016304 -0.027982 5C 1px -0.038542 0.016857 -0.024379 -0.011178 -0.001345 0.038853 5C 1py 0.016607 0.026451 -0.003125 -0.041341 0.031475 0.027396 5C 2pz 0.011920 -0.060302 -0.047179 -0.071518 0.004731 -0.003040 5C 2px 0.050857 0.053974 0.078590 0.031222 0.166269 0.034349 5C 2py -0.048352 0.039755 -0.092770 -0.110246 0.015523 -0.026921 5C 3pz 0.061055 0.440608 -0.925683 1.072484 -0.494754 -0.979792 5C 3px -0.849104 0.768869 1.428729 0.695635 0.273287 0.498958 5C 3py -0.061262 -0.801704 0.987848 -0.814773 0.627205 1.296301 5C 1dz2 -0.000513 -0.007853 0.001523 0.009069 -0.002935 0.002573 5C 1dxz -0.004289 -0.006155 0.000136 0.003152 0.003141 -0.004501 5C 1dyz 0.005491 -0.008977 0.002299 0.004912 0.000882 0.000063 5C 1dx2y2 -0.000924 0.006538 -0.001085 0.000026 -0.004581 -0.006520 5C 1dxy -0.007862 0.006463 -0.000357 0.001911 0.006077 0.003000 5C 2dz2 -0.047197 -0.056860 -0.000109 -0.040468 -0.023979 0.001256 5C 2dxz 0.002092 -0.029465 -0.028305 -0.019969 -0.004916 -0.014297 5C 2dyz 0.009497 -0.064733 0.029491 0.016747 0.034091 0.022207 5C 2dx2y2 0.062195 0.051164 0.033197 0.030386 0.050741 0.014722 5C 2dxy 0.022775 -0.009115 0.016341 0.015123 -0.035065 0.011540 5C 1f0 0.000577 -0.002313 -0.001984 -0.000270 0.002787 -0.000296 5C 1f+1 -0.002945 -0.006346 0.002491 0.001312 -0.003776 0.002290 5C 1f-1 0.001086 0.000858 0.001038 0.002271 0.001668 0.000659 5C 1f+2 0.000967 0.001725 0.000498 -0.004644 0.001936 0.001198 5C 1f-2 -0.000130 0.006961 -0.000642 0.002118 -0.002098 0.000259 5C 1f+3 -0.003535 -0.008928 -0.000646 -0.002525 0.002023 -0.000616 5C 1f-3 0.000607 0.009058 0.000309 0.008130 0.002339 -0.001805 6C 1s -0.003714 0.018231 -0.002228 -0.006857 -0.006643 -0.008733 6C 2s -0.007541 0.042032 -0.004736 -0.015557 -0.014247 -0.018698 6C 3s 0.024314 -0.146419 0.021907 -0.004435 0.024170 0.017552 6C 4s 0.023226 0.240746 -0.053620 0.313254 0.104413 0.221904 6C 5s -0.682753 0.464132 -0.888736 1.367602 -0.662171 -1.284797 6C 1pz 0.001583 0.032762 -0.036116 0.053135 0.022534 -0.030040 6C 1px -0.037320 -0.011023 -0.023266 0.011051 0.000396 0.038544 6C 1py 0.013278 -0.025512 -0.006076 0.037390 0.037346 0.028844 6C 2pz 0.018126 0.061597 -0.040574 0.072415 0.014598 -0.009235 6C 2px 0.043884 -0.052023 0.082330 -0.057154 0.164444 0.038740 6C 2py -0.053501 -0.031911 -0.106036 0.105600 0.027413 -0.020346 6C 3pz 0.000840 -0.445333 -0.897084 -1.010868 -0.603731 -1.002249 6C 3px -0.906658 -0.738197 1.494922 -0.700614 0.221220 0.559547 6C 3py 0.028335 0.777532 0.917266 0.737367 0.678187 1.339959 6C 1dz2 -0.000420 -0.007838 -0.002086 0.008549 0.003989 -0.002299 6C 1dxz 0.003404 -0.006329 -0.000162 0.003660 -0.002588 0.004943 6C 1dyz -0.006388 -0.008503 -0.003302 0.005025 -0.000484 0.000544 6C 1dx2y2 0.002005 0.006695 0.001423 -0.000441 0.004529 0.005969 6C 1dxy 0.008348 0.005548 0.000292 0.002721 -0.006023 -0.003357 6C 2dz2 0.039119 -0.059859 0.000734 -0.043246 0.021021 0.000152 6C 2dxz -0.005167 -0.029591 0.031377 -0.020042 0.003618 0.014019 6C 2dyz -0.015539 -0.063056 -0.027958 0.020910 -0.031361 -0.021501 6C 2dx2y2 -0.054961 0.053310 -0.035809 0.037014 -0.048804 -0.015723 6C 2dxy -0.024956 -0.005355 -0.018100 0.008433 0.035865 -0.009910 6C 1f0 0.000774 0.002465 -0.002078 -0.000236 0.002662 -0.000297 6C 1f+1 -0.002115 0.006415 0.002464 -0.000667 -0.004089 0.002316 6C 1f-1 0.000941 -0.000936 0.001102 -0.002488 0.001375 0.000728 6C 1f+2 0.000714 -0.001779 0.000565 0.004454 0.002539 0.001096 6C 1f-2 -0.000750 -0.006937 -0.000327 -0.001722 -0.002177 0.000229 6C 1f+3 -0.002659 0.009160 -0.000976 0.002423 0.002061 -0.000755 6C 1f-3 -0.000565 -0.008944 0.000552 -0.008405 0.001566 -0.001691 7C 1s -0.002117 -0.019331 0.004296 0.008379 -0.005427 -0.001035 7C 2s -0.004707 -0.044345 0.008973 0.018873 -0.011684 -0.002106 7C 3s 0.025235 0.136644 -0.008780 -0.002771 0.039390 -0.004618 7C 4s -0.051208 -0.125837 -0.089593 -0.336405 -0.033939 0.050065 7C 5s -0.540726 -0.640594 0.689669 -1.136466 -1.185097 -0.544069 7C 1pz -0.001381 -0.009692 0.020640 0.035419 -0.004852 0.024865 7C 1px 0.037773 -0.039153 0.002076 0.015309 0.003937 -0.021941 7C 1py -0.046823 -0.034801 -0.009550 -0.052077 -0.051085 -0.047881 7C 2pz 0.074958 -0.037685 -0.034846 0.111342 0.128180 0.137888 7C 2px 0.086384 -0.050471 0.088953 0.017643 -0.000280 -0.180712 7C 2py -0.023819 -0.068941 -0.017548 -0.053994 -0.027316 -0.111485 7C 3pz -0.206898 1.106817 -0.022589 0.983813 -0.677111 0.061936 7C 3px -0.063587 -0.844093 1.927122 -0.153886 -0.191753 -2.027312 7C 3py -0.134568 0.377021 0.819063 1.157029 -0.368763 -0.548821 7C 1dz2 -0.004227 0.003594 0.001533 0.005161 0.004729 0.004134 7C 1dxz 0.005467 0.003159 0.003443 -0.001399 -0.007099 -0.006104 7C 1dyz 0.004711 -0.003755 -0.000954 0.004413 -0.000624 0.001357 7C 1dx2y2 0.004962 -0.010574 0.001899 0.007682 0.000333 0.004068 7C 1dxy -0.000333 -0.009293 -0.000473 0.002872 0.003900 -0.005779 7C 2dz2 0.044972 -0.003279 -0.002675 0.004622 0.016998 -0.021796 7C 2dxz -0.010102 0.024988 -0.024920 0.014392 0.048840 0.054677 7C 2dyz 0.012112 -0.049254 -0.020341 0.022232 0.035688 0.027047 7C 2dx2y2 -0.031596 -0.044329 0.005388 -0.048210 -0.035187 0.000720 7C 2dxy 0.001647 -0.065279 0.009634 -0.001816 0.001162 0.048303 7C 1f0 -0.001812 -0.005885 -0.000274 -0.002198 0.002290 -0.000188 7C 1f+1 0.000416 -0.006620 -0.000886 -0.006803 -0.004509 0.001468 7C 1f-1 0.000337 -0.003367 -0.000134 0.001684 -0.000330 0.002648 7C 1f+2 0.000155 0.007933 -0.000199 0.003524 0.000019 0.000763 7C 1f-2 0.000770 0.000520 0.002009 0.004245 -0.000702 -0.001629 7C 1f+3 -0.002773 -0.000083 0.001772 -0.003571 -0.000175 -0.000938 7C 1f-3 0.000082 -0.008021 0.001729 0.000662 0.001435 0.002980 8C 1s -0.002168 -0.002455 -0.003032 0.006449 -0.000710 -0.000294 8C 2s -0.004240 -0.004998 -0.006730 0.013697 -0.000977 -0.000138 8C 3s -0.003679 0.003044 0.010747 0.007171 -0.007788 -0.008140 8C 4s 0.076750 0.075840 0.031298 -0.272850 0.051084 0.032332 8C 5s 0.116093 0.223978 0.804652 1.408664 0.693940 1.573964 8C 1pz 0.011039 -0.036047 -0.016227 -0.019628 -0.004709 -0.002626 8C 1px -0.044005 -0.022618 0.030832 0.012042 -0.003742 0.025355 8C 1py 0.008666 0.049821 0.030387 -0.056674 -0.006498 0.006156 8C 2pz 0.074919 -0.016030 -0.008127 0.030151 0.003893 -0.007141 8C 2px -0.073037 -0.043416 0.025747 0.020270 0.058674 0.062560 8C 2py -0.005976 0.023232 -0.002401 -0.022637 -0.000073 0.011263 8C 3pz -0.030353 -0.245210 0.588673 0.313613 -0.193055 0.179790 8C 3px 0.788458 0.153778 -1.376990 -0.162685 0.213172 -1.152337 8C 3py 0.583636 0.359067 0.200914 0.467774 0.422112 0.455119 8C 1dz2 0.001643 0.000122 -0.002564 0.000877 0.004613 -0.001009 8C 1dxz 0.002209 0.000358 0.005054 0.004902 -0.005589 0.001428 8C 1dyz 0.006944 0.003279 -0.000144 0.003782 0.000823 -0.000408 8C 1dx2y2 -0.000926 0.003041 -0.003004 -0.000970 -0.004286 -0.003232 8C 1dxy -0.004766 -0.001101 0.008366 0.000446 0.000734 0.006926 8C 2dz2 -0.021929 -0.001871 0.035616 0.007560 -0.022757 0.022571 8C 2dxz 0.009244 -0.014177 -0.033170 -0.006796 0.004976 -0.033655 8C 2dyz -0.001555 0.029619 0.010215 -0.051211 0.007160 -0.007757 8C 2dx2y2 0.043816 0.039019 0.009278 0.015929 0.018010 -0.021348 8C 2dxy 0.004698 0.016271 0.015827 -0.012683 -0.003469 0.038378 8C 1f0 -0.002593 -0.001639 0.002135 -0.003445 -0.004190 0.001060 8C 1f+1 -0.003072 -0.002413 -0.004445 -0.002855 0.000762 -0.003038 8C 1f-1 -0.000168 -0.001668 -0.002122 0.001750 0.000822 -0.000968 8C 1f+2 -0.001125 -0.000586 -0.000285 -0.005608 0.000397 0.001571 8C 1f-2 0.001286 -0.001401 0.000731 0.003678 -0.001825 -0.000993 8C 1f+3 -0.002304 0.000908 0.005532 0.001143 -0.004964 0.004649 8C 1f-3 -0.000774 -0.002146 -0.000330 0.005677 -0.000878 0.001927 9C 1s -0.002562 0.002957 -0.000096 -0.006443 -0.002464 -0.001220 9C 2s -0.005579 0.006162 -0.000552 -0.013664 -0.005218 -0.002712 9C 3s 0.004335 -0.006675 0.004553 -0.006620 0.002910 0.006421 9C 4s 0.056448 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-0.000506 -0.000271 0.000341 34O 1f+2 -0.000916 0.000054 -0.000225 0.000618 0.000357 -0.000019 34O 1f-2 -0.000022 -0.000615 0.000077 0.000161 -0.000629 0.000180 34O 1f+3 -0.000444 0.001532 -0.001060 0.000070 -0.001774 -0.000226 34O 1f-3 0.001069 -0.000071 0.000949 -0.000659 -0.000038 0.000130 35O 1s -0.006909 0.019436 -0.005408 -0.000355 0.001255 0.009624 35O 2s -0.017661 0.050101 -0.014666 -0.000786 0.002979 0.025664 35O 3s 0.040009 -0.125809 0.047259 -0.001765 -0.003405 -0.073577 35O 4s -0.014491 0.090590 -0.105150 0.011897 -0.031416 0.123770 35O 5s 0.741907 -1.262502 0.962269 0.127231 0.269397 -1.668606 35O 1pz -0.012736 -0.014880 0.021507 0.024574 -0.007324 -0.060997 35O 1px 0.004575 -0.038664 -0.012150 0.049603 0.031822 0.013404 35O 1py 0.033895 -0.020749 0.025953 -0.036688 -0.037162 -0.005964 35O 2pz 0.000418 -0.010993 0.015497 0.009447 -0.015056 -0.055979 35O 2px 0.034295 -0.035454 -0.007198 0.037398 0.019965 -0.031103 35O 2py 0.031695 -0.031718 0.038669 -0.017671 -0.011490 -0.034897 35O 3pz -0.209773 0.088406 0.065765 0.149329 0.125121 -0.070943 35O 3px -0.043126 0.205314 0.130201 0.441309 0.199657 -0.120717 35O 3py 0.154496 0.176908 0.103691 0.053831 -0.179519 0.055017 35O 1dz2 -0.001206 -0.001418 0.000903 0.001901 0.000467 -0.001691 35O 1dxz -0.000917 -0.000203 0.000089 0.000572 0.000675 0.000192 35O 1dyz -0.000500 0.000305 0.000372 0.000144 -0.000717 0.000722 35O 1dx2y2 0.000155 0.000738 -0.000657 0.000705 0.002414 0.000129 35O 1dxy -0.000130 0.001294 0.000385 -0.001476 0.000219 0.001528 35O 2dz2 -0.000417 -0.013840 0.005846 0.001272 -0.004007 0.010264 35O 2dxz -0.000648 0.000210 0.002228 0.001381 0.009933 -0.006921 35O 2dyz -0.003653 -0.004601 0.000848 -0.000319 0.010188 -0.002095 35O 2dx2y2 0.001439 0.010080 0.002402 0.007457 0.009547 -0.011288 35O 2dxy 0.018220 0.007645 0.011339 0.008652 0.003894 -0.006123 35O 1f0 0.000012 0.000172 -0.000160 -0.000057 -0.000399 0.000040 35O 1f+1 -0.000812 -0.000812 -0.000195 0.000248 -0.000194 0.000611 35O 1f-1 -0.000815 -0.000074 -0.000275 0.000475 -0.000195 0.000569 35O 1f+2 -0.000230 -0.000088 0.000357 0.000252 0.000705 -0.000638 35O 1f-2 -0.000370 -0.000491 -0.000114 0.000586 0.000592 0.000201 35O 1f+3 -0.000000 -0.000584 0.000008 -0.000271 -0.001134 0.000370 35O 1f-3 -0.000768 -0.000621 -0.000383 -0.001064 -0.000838 0.000510 150 151 152 153 154 155 0.29653 0.30119 0.30371 0.30665 0.31092 0.32744 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000039 0.000177 -0.000321 -0.000135 -0.000679 0.000149 0Cu 2s 0.001363 -0.000595 0.001197 0.001356 0.001993 -0.000715 0Cu 3s 0.002852 0.001328 -0.002200 0.000535 -0.005581 0.000754 0Cu 4s -0.017181 0.002496 -0.005616 -0.012277 -0.005296 0.004661 0Cu 5s -0.076072 -0.003438 0.070696 -0.001274 -0.182570 -0.133031 0Cu 6s -2.496467 -0.307577 0.163217 -1.835234 0.824286 0.063272 0Cu 1pz 0.012013 0.030119 -0.003479 -0.009759 0.005834 -0.015060 0Cu 1px -0.000386 0.004362 0.000981 -0.013395 0.001066 -0.004464 0Cu 1py -0.019038 0.018369 -0.004535 0.022088 -0.004606 -0.004375 0Cu 2pz -0.033761 -0.085875 0.010552 0.027662 -0.015757 0.043684 0Cu 2px 0.000875 -0.012640 -0.002461 0.037985 -0.003719 0.012909 0Cu 2py 0.054394 -0.051851 0.012483 -0.062917 0.014615 0.012038 0Cu 3pz -0.012219 -0.017848 -0.005579 0.007566 -0.012341 0.000137 0Cu 3px 0.002352 -0.000596 -0.004287 0.010082 0.006899 0.000572 0Cu 3py 0.008865 -0.016591 0.007093 -0.015097 -0.013593 0.006978 0Cu 1dz2 -0.006400 -0.027187 -0.012487 0.031110 -0.000961 -0.031690 0Cu 1dxz 0.004539 0.050394 0.035863 -0.038767 0.000581 0.027850 0Cu 1dyz 0.029340 0.000954 -0.007459 -0.004792 -0.013362 0.016799 0Cu 1dx2y2 0.046565 0.006054 0.015923 -0.001912 -0.017744 0.003869 0Cu 1dxy -0.071410 0.037431 0.002923 -0.003154 0.040663 0.005780 0Cu 2dz2 -0.003550 -0.010612 -0.004132 0.014932 -0.000508 -0.015314 0Cu 2dxz 0.004720 0.019885 0.019060 -0.016493 -0.000891 0.012889 0Cu 2dyz 0.013178 -0.000667 -0.006997 -0.000229 -0.006634 0.011460 0Cu 2dx2y2 0.016399 0.000456 0.009209 -0.003241 -0.005054 0.003461 0Cu 2dxy -0.027269 0.017957 0.000216 -0.001629 0.018099 0.004141 0Cu 3dz2 0.002582 -0.022128 -0.010167 0.003122 0.003543 -0.002955 0Cu 3dxz -0.017747 0.037972 -0.011841 -0.016816 0.011899 0.007344 0Cu 3dyz 0.010494 0.007347 0.027687 -0.015157 0.003282 -0.028332 0Cu 3dx2y2 0.044999 0.019164 -0.008248 0.014648 -0.027052 -0.013303 0Cu 3dxy -0.059912 0.001777 0.009384 -0.000059 0.009587 -0.012442 0Cu 4pz 0.202224 0.376535 -0.043991 -0.213000 0.191376 -0.170236 0Cu 4px 0.154698 0.020479 0.011946 -0.107660 -0.063798 -0.040096 0Cu 4py -0.087862 0.374637 -0.118996 0.389889 0.011237 -0.117506 0Cu 4dz2 0.192032 0.298388 -0.019246 -0.263323 0.107505 1.316952 0Cu 4dxz 0.535622 -0.531786 -0.487518 0.504249 -0.149215 -0.887167 0Cu 4dyz -0.309507 0.247413 -1.327995 -0.106914 0.300862 1.527814 0Cu 4dx2y2 -1.267239 -0.091127 -0.359816 -0.580863 0.488752 0.071098 0Cu 4dxy 0.564467 -0.008973 -0.451932 0.006063 -1.275879 0.622101 0Cu 1f0 0.000888 -0.000693 -0.000048 -0.000091 0.000204 0.000068 0Cu 1f+1 -0.000692 -0.001704 0.000934 0.000302 0.000178 0.000594 0Cu 1f-1 0.000388 -0.002082 0.000493 -0.000246 0.000543 0.000728 0Cu 1f+2 0.000295 0.002012 -0.000685 -0.001247 0.000236 -0.000940 0Cu 1f-2 0.001184 -0.000408 -0.000101 -0.001508 0.000880 -0.000158 0Cu 1f+3 -0.001615 -0.000282 0.000128 0.001282 -0.000594 0.000623 0Cu 1f-3 0.000815 -0.001104 -0.000041 -0.001224 0.001025 0.000136 1Cu 1s -0.000014 -0.000171 -0.000294 0.000111 -0.000691 0.000011 1Cu 2s -0.001440 0.000548 0.001218 -0.001249 0.002065 -0.000368 1Cu 3s -0.002649 -0.001329 -0.001801 -0.000672 -0.005615 -0.000491 1Cu 4s 0.017588 -0.002131 -0.006645 0.011800 -0.006017 0.004197 1Cu 5s 0.066954 0.001867 0.068020 -0.003990 -0.182940 -0.121319 1Cu 6s 2.515379 0.299185 -0.071696 1.866790 0.699670 0.115628 1Cu 1pz 0.012376 0.031455 0.004466 -0.010357 -0.005549 0.016525 1Cu 1px -0.000101 0.004601 0.000477 -0.014037 -0.000438 0.005207 1Cu 1py -0.019782 0.019490 0.002536 0.023930 0.004002 0.003994 1Cu 2pz -0.034959 -0.090145 -0.013397 0.029442 0.015032 -0.048100 1Cu 2px -0.000001 -0.013428 -0.001682 0.039941 0.001957 -0.015071 1Cu 2py 0.056799 -0.055291 -0.006830 -0.068546 -0.012907 -0.011033 1Cu 3pz -0.011441 -0.015848 0.005107 0.007982 0.011654 0.000099 1Cu 3px 0.002526 0.000018 0.003260 0.009826 -0.007469 -0.000929 1Cu 3py 0.007549 -0.015991 -0.005423 -0.013762 0.014060 -0.006228 1Cu 1dz2 0.006428 0.026918 -0.009383 -0.031037 0.000075 -0.035787 1Cu 1dxz -0.004246 -0.049290 0.031453 0.040384 -0.001961 0.040234 1Cu 1dyz -0.028229 -0.000430 -0.006031 0.004338 -0.013660 0.019230 1Cu 1dx2y2 -0.045107 -0.005888 0.015944 0.002146 -0.017813 0.009358 1Cu 1dxy 0.070115 -0.036418 0.002248 0.006215 0.038988 0.009950 1Cu 2dz2 0.003538 0.010201 -0.002379 -0.014378 0.000078 -0.017468 1Cu 2dxz -0.004545 -0.018793 0.016951 0.017024 -0.001893 0.018087 1Cu 2dyz -0.012311 0.001041 -0.005981 -0.000271 -0.006435 0.011583 1Cu 2dx2y2 -0.015208 -0.000403 0.008776 0.003525 -0.005019 0.005502 1Cu 2dxy 0.026005 -0.017052 0.000126 0.003086 0.016803 0.005732 1Cu 3dz2 -0.002706 0.022318 -0.009101 -0.002998 0.003311 -0.000975 1Cu 3dxz 0.017518 -0.038418 -0.014773 0.014981 0.010504 0.010420 1Cu 3dyz -0.009363 -0.007414 0.028641 0.020387 0.002333 -0.025146 1Cu 3dx2y2 -0.044632 -0.018462 -0.006088 -0.015437 -0.026592 -0.010123 1Cu 3dxy 0.059466 -0.001700 0.008319 0.000744 0.009507 -0.011280 1Cu 4pz 0.204202 0.386869 0.061139 -0.223495 -0.183178 0.194066 1Cu 4px 0.158691 0.019068 -0.002918 -0.115158 0.065077 0.059964 1Cu 4py -0.091101 0.391368 0.076756 0.412442 -0.024416 0.111819 1Cu 4dz2 -0.192989 -0.302359 -0.045614 0.251884 0.075258 1.650937 1Cu 4dxz -0.539896 0.532635 -0.422194 -0.545562 -0.094055 -1.132171 1Cu 4dyz 0.298879 -0.238735 -1.373488 -0.029197 0.213844 2.323555 1Cu 4dx2y2 1.266281 0.088752 -0.425058 0.570026 0.447149 0.112725 1Cu 4dxy -0.571628 0.029814 -0.441797 -0.107380 -1.307669 0.910301 1Cu 1f0 0.000972 -0.000701 0.000066 -0.000198 -0.000220 -0.000041 1Cu 1f+1 -0.000690 -0.001704 -0.000960 0.000192 -0.000194 -0.000586 1Cu 1f-1 0.000404 -0.002255 -0.000484 -0.000341 -0.000549 -0.000636 1Cu 1f+2 0.000372 0.002080 0.000805 -0.001275 -0.000191 0.000993 1Cu 1f-2 0.001227 -0.000462 0.000228 -0.001610 -0.000801 0.000030 1Cu 1f+3 -0.001655 -0.000316 -0.000227 0.001358 0.000556 -0.000684 1Cu 1f-3 0.000817 -0.001088 0.000168 -0.001269 -0.000969 -0.000052 2C 1s 0.003472 -0.004287 0.010644 -0.003773 -0.001929 -0.013403 2C 2s 0.006480 -0.009699 0.023260 -0.008266 -0.004204 -0.029546 2C 3s 0.014996 0.021252 -0.018710 0.006556 0.001107 0.027332 2C 4s -0.207156 0.059198 -0.319392 0.127690 0.053560 0.379554 2C 5s 0.121761 -3.563439 2.632732 -1.714649 0.321685 -3.308164 2C 1pz -0.004646 -0.008051 -0.052572 0.024609 -0.003048 0.066306 2C 1px -0.018293 -0.006669 -0.015800 -0.008038 -0.009634 -0.001876 2C 1py 0.006384 0.014030 -0.048576 -0.004058 -0.008334 0.033788 2C 2pz 0.014397 -0.089985 -0.025429 0.007940 0.013358 0.033444 2C 2px -0.005872 -0.022460 -0.028096 -0.035497 -0.079444 0.008499 2C 2py 0.011886 -0.053729 -0.014520 0.030036 -0.029069 -0.013643 2C 3pz 0.139199 -0.950066 0.059852 -0.950018 -0.163267 -0.861742 2C 3px 0.023795 -0.340241 0.711631 -0.178882 0.840366 0.670213 2C 3py -0.618319 -0.361410 0.939219 0.303374 0.100520 -0.724008 2C 1dz2 -0.002806 -0.002802 0.001866 0.001542 0.004646 0.004394 2C 1dxz 0.003149 -0.002759 -0.008240 -0.001351 -0.005154 0.000025 2C 1dyz -0.000148 0.001139 0.001536 0.001269 0.000488 -0.002283 2C 1dx2y2 -0.004350 0.001611 0.001162 0.002763 -0.001338 -0.003332 2C 1dxy 0.001049 0.001062 -0.000285 0.004555 -0.004904 -0.002493 2C 2dz2 -0.025330 -0.012020 0.055490 0.032048 0.016716 -0.036160 2C 2dxz -0.027914 -0.010543 0.015472 0.015282 -0.031622 -0.044390 2C 2dyz 0.041978 0.004479 0.023312 -0.032939 0.000118 -0.028674 2C 2dx2y2 -0.004096 -0.005369 -0.024541 0.003988 -0.004316 0.034154 2C 2dxy 0.003887 0.000345 -0.031205 -0.033001 -0.015847 -0.014351 2C 1f0 -0.000732 -0.000924 0.002067 0.003163 0.000371 0.001087 2C 1f+1 0.001187 -0.000411 -0.001128 -0.003804 -0.000375 -0.001670 2C 1f-1 -0.002202 0.001078 0.000347 0.001420 0.000847 -0.001344 2C 1f+2 -0.004519 -0.001177 0.000353 0.002855 0.000023 -0.001041 2C 1f-2 -0.002680 -0.000483 -0.001354 0.001607 -0.000351 0.002521 2C 1f+3 0.001821 0.000515 0.003757 0.001594 -0.001743 -0.002092 2C 1f-3 0.002504 -0.000088 -0.002947 -0.003371 0.000918 0.003608 3C 1s -0.002883 -0.004323 -0.011248 0.003692 -0.004547 0.012457 3C 2s -0.006387 -0.008657 -0.024623 0.008203 -0.009340 0.027390 3C 3s 0.012122 -0.007309 0.022312 -0.013125 -0.011099 -0.024519 3C 4s 0.033230 0.207171 0.318175 -0.089562 0.231737 -0.359076 3C 5s -1.126505 -0.947249 -2.641693 3.621947 -0.892087 3.180361 3C 1pz 0.012711 -0.010091 0.046311 -0.008852 -0.005645 -0.026339 3C 1px -0.010302 0.000485 0.016054 -0.009623 0.011051 -0.031599 3C 1py -0.000900 -0.021123 -0.051613 -0.015110 0.004232 0.057273 3C 2pz -0.018590 0.010442 0.024912 0.052525 -0.025204 0.041892 3C 2px -0.030586 0.009766 -0.055582 0.027466 0.032922 -0.056665 3C 2py 0.068117 0.016683 -0.025455 -0.063543 0.017237 0.022799 3C 3pz -0.036458 0.719838 -0.934497 0.483921 0.179780 0.566309 3C 3px -0.424780 -0.063547 0.215943 -0.467795 -1.219649 1.026634 3C 3py 0.051726 0.609659 0.353228 -1.248833 -0.149121 -0.378162 3C 1dz2 -0.000229 -0.005164 0.002878 0.000136 -0.000875 0.000670 3C 1dxz 0.001790 -0.003702 -0.000469 0.002228 0.002849 -0.003617 3C 1dyz 0.001878 -0.001321 0.000767 0.004112 0.003380 -0.004760 3C 1dx2y2 0.004817 0.002108 -0.006265 -0.000506 0.002281 0.001201 3C 1dxy -0.002916 -0.001881 0.004623 -0.005314 -0.008200 0.004093 3C 2dz2 0.016982 -0.017457 0.007713 -0.003359 -0.019791 0.000526 3C 2dxz 0.000372 0.000089 -0.033308 0.011232 0.018343 0.022524 3C 2dyz 0.002067 0.058971 0.002325 0.011513 0.005717 -0.026271 3C 2dx2y2 0.020006 -0.044941 0.049314 0.008274 0.028340 -0.063462 3C 2dxy -0.004086 0.006169 0.048068 -0.014518 -0.029232 -0.006076 3C 1f0 -0.000443 -0.003236 0.002401 0.001322 0.000879 -0.001093 3C 1f+1 0.001250 -0.003953 0.004346 0.000033 0.001591 -0.004341 3C 1f-1 -0.000490 0.004218 -0.000185 0.000682 0.000277 -0.001098 3C 1f+2 -0.000356 -0.003392 -0.001286 0.000570 -0.001904 0.001008 3C 1f-2 -0.000598 0.004260 0.000518 0.000981 -0.000764 0.000445 3C 1f+3 -0.000533 -0.000348 0.000429 0.000822 0.003241 -0.000095 3C 1f-3 0.001555 0.002894 0.000633 0.001498 0.001239 -0.001516 4C 1s 0.003522 0.000389 -0.014698 0.014615 -0.002368 0.011845 4C 2s 0.007621 -0.000925 -0.033243 0.032029 -0.004697 0.026771 4C 3s -0.021561 0.094134 0.037162 -0.050269 -0.012148 -0.013709 4C 4s 0.079851 -0.722070 0.291451 -0.297206 0.201252 -0.322655 4C 5s 0.405686 2.159134 0.553654 1.145072 -0.556242 -0.887849 4C 1pz 0.008529 0.026372 -0.019315 -0.053607 -0.009898 0.002258 4C 1px -0.018972 0.011075 0.014456 -0.049901 -0.003488 0.059128 4C 1py -0.024172 -0.031113 0.020838 0.031974 0.004462 0.030890 4C 2pz 0.059244 -0.017441 0.128141 -0.132228 0.083108 -0.049493 4C 2px 0.207907 0.017867 -0.194025 -0.034715 -0.276700 -0.129145 4C 2py -0.057775 -0.150504 0.045841 0.210590 -0.033890 -0.040777 4C 3pz -0.949560 -2.310075 2.306676 -0.614605 0.589687 -1.940195 4C 3px 0.468350 -0.421045 -1.245170 0.298960 -1.535995 -1.829402 4C 3py 0.499299 -1.230345 0.532974 -1.370062 -0.244290 -1.775512 4C 1dz2 0.006047 0.001798 -0.001499 -0.000211 -0.003846 0.000554 4C 1dxz 0.001128 0.002154 0.008210 -0.001320 0.003641 -0.004470 4C 1dyz -0.002354 -0.005061 -0.010955 0.000526 0.000950 0.012582 4C 1dx2y2 0.000341 0.000611 -0.006922 0.000032 0.001617 0.004841 4C 1dxy -0.001339 -0.000644 -0.004641 0.001617 0.006054 0.004976 4C 2dz2 -0.025193 0.047125 0.005540 -0.040516 0.044095 0.067763 4C 2dxz 0.051360 0.056887 -0.076422 -0.007464 -0.072569 -0.004377 4C 2dyz -0.045516 0.000639 -0.023707 0.024457 0.001905 0.031186 4C 2dx2y2 0.037880 -0.072556 0.033266 0.000863 -0.003992 -0.064224 4C 2dxy 0.037462 -0.038119 -0.036922 0.029134 -0.034516 -0.063237 4C 1f0 0.002354 0.002219 -0.000622 -0.003302 -0.000445 0.001344 4C 1f+1 0.002696 0.004309 -0.000770 0.000457 -0.002878 0.003174 4C 1f-1 -0.000396 -0.003598 0.003726 -0.002809 0.001999 -0.000281 4C 1f+2 0.000419 -0.001000 0.001769 -0.001606 0.003514 -0.001510 4C 1f-2 0.002391 -0.000900 -0.003585 -0.001351 -0.002289 -0.003123 4C 1f+3 -0.000781 -0.002036 0.001272 0.000038 0.002805 -0.002655 4C 1f-3 -0.002999 0.004728 -0.000922 0.000050 0.001407 0.005230 5C 1s -0.006828 0.004894 0.014422 -0.005514 -0.000758 -0.010451 5C 2s -0.016029 0.010728 0.032623 -0.010744 -0.001136 -0.023325 5C 3s 0.093806 -0.009775 -0.029477 -0.045759 -0.007200 -0.014656 5C 4s -0.412564 -0.226855 -0.336183 0.579651 0.106019 0.477439 5C 5s 0.393003 0.245373 -0.686226 -2.429569 -0.346870 0.964795 5C 1pz 0.012900 0.049901 -0.021896 0.057620 0.004507 -0.021632 5C 1px -0.006355 0.005094 -0.001673 0.011527 -0.033998 0.009005 5C 1py -0.025955 0.046006 -0.017715 0.023977 -0.000155 0.027984 5C 2pz -0.148797 0.204415 -0.041392 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-0.008277 0.006710 31O 3s -0.060869 -0.020261 -0.004391 0.004102 0.038522 -0.009124 31O 4s 0.052070 0.028186 0.101571 0.097938 -0.140546 -0.007528 31O 5s -1.643999 -0.337283 -0.436651 -0.279087 1.560755 -0.875332 31O 1pz 0.012524 -0.035134 0.020087 -0.034799 0.039792 -0.049840 31O 1px 0.039851 0.017407 -0.039057 -0.044001 -0.002631 0.021659 31O 1py -0.026388 -0.009309 -0.003553 0.065784 -0.045536 0.038157 31O 2pz -0.027772 -0.043578 0.010419 -0.025934 0.062873 -0.074922 31O 2px 0.070615 0.016445 -0.012728 -0.022003 -0.037875 0.037233 31O 2py 0.018223 -0.027462 -0.007494 0.033981 -0.054364 0.065735 31O 3pz -0.118067 -0.102718 0.064409 -0.134753 0.281641 -0.419257 31O 3px 0.547638 0.185645 -0.198271 -0.293293 -0.314253 0.583157 31O 3py 0.092590 0.237093 -0.032096 0.389551 -0.434424 0.343544 31O 1dz2 -0.000577 0.000048 0.000387 0.002137 -0.000667 0.000426 31O 1dxz 0.002222 -0.002982 -0.000178 -0.000023 -0.001196 -0.001510 31O 1dyz -0.000947 0.000180 -0.000177 0.001773 -0.000432 0.000083 31O 1dx2y2 -0.000775 -0.000755 -0.000510 -0.000325 -0.000374 -0.000445 31O 1dxy -0.000889 -0.000791 -0.000953 0.000287 -0.000584 -0.000296 31O 2dz2 0.008279 -0.005507 0.003706 0.005693 -0.004824 0.010903 31O 2dxz 0.031447 -0.005018 0.012899 0.006854 -0.024162 0.019948 31O 2dyz 0.018286 0.007863 -0.004457 0.005437 -0.018212 0.014719 31O 2dx2y2 -0.003038 -0.006936 0.002214 -0.002998 0.008981 -0.006679 31O 2dxy -0.031260 -0.010789 -0.008630 -0.005885 0.027574 -0.018422 31O 1f0 0.001447 -0.000126 -0.000088 0.000577 -0.001150 0.001058 31O 1f+1 0.000163 0.000727 0.000397 -0.000351 -0.000286 0.000320 31O 1f-1 -0.000404 0.000190 -0.000146 0.000023 -0.000057 0.001067 31O 1f+2 -0.001440 0.000565 -0.000731 0.000607 -0.000211 -0.000199 31O 1f-2 -0.001946 -0.000832 0.000004 -0.000198 0.002060 -0.001786 31O 1f+3 0.000796 -0.000537 0.000265 0.000088 -0.000828 0.000524 31O 1f-3 -0.002146 -0.000409 -0.000370 0.000238 0.000961 -0.001215 32O 1s 0.003090 0.000276 -0.000359 0.001596 -0.002844 0.001838 32O 2s 0.007443 0.000530 -0.000747 0.003567 -0.007410 0.003955 32O 3s -0.007341 0.001443 -0.001167 0.001560 0.023208 0.004042 32O 4s -0.002658 -0.014744 0.009488 -0.028948 -0.014600 -0.052779 32O 5s -0.454422 0.047787 0.028137 -0.157999 -0.006371 -0.058968 32O 1pz 0.019607 -0.004800 -0.009205 0.017948 0.010907 -0.044935 32O 1px -0.057407 -0.010790 -0.000189 -0.041839 -0.024320 -0.021265 32O 1py -0.013794 0.001321 0.002919 -0.030460 -0.092494 -0.014401 32O 2pz 0.012063 -0.007208 0.016500 0.016741 0.020088 -0.070508 32O 2px -0.042315 -0.009349 0.010403 -0.033809 -0.038766 -0.029923 32O 2py -0.023928 -0.000959 0.004462 -0.054830 -0.119166 -0.030196 32O 3pz 0.079043 0.191908 0.020684 -0.005327 -0.061254 -0.142526 32O 3px -0.148496 0.043807 -0.014061 -0.136679 0.151887 0.020748 32O 3py -0.206470 0.023079 0.028006 0.007256 -0.174193 -0.040752 32O 1dz2 0.000827 -0.000702 -0.003458 0.000390 0.001442 0.001146 32O 1dxz 0.000946 0.000512 0.003186 0.000871 0.001074 0.002714 32O 1dyz -0.000221 -0.002296 -0.004404 -0.000008 -0.000881 0.003893 32O 1dx2y2 -0.000097 0.000368 0.001302 0.000528 -0.000521 0.000998 32O 1dxy 0.000499 -0.000593 -0.001513 0.000784 0.001748 0.000882 32O 2dz2 -0.007500 -0.000037 -0.000902 -0.006288 -0.002686 -0.014962 32O 2dxz -0.001453 -0.000405 0.001374 0.003180 -0.006088 0.020889 32O 2dyz -0.002382 0.006893 -0.002183 -0.009818 -0.004476 -0.005438 32O 2dx2y2 -0.005049 -0.000781 0.000568 -0.004319 -0.000390 0.010232 32O 2dxy 0.012308 0.006915 -0.001498 0.016665 0.013041 0.005055 32O 1f0 -0.001127 0.000032 0.000106 -0.000755 -0.000671 -0.001016 32O 1f+1 0.000515 -0.000252 -0.000081 0.000370 0.000450 -0.000102 32O 1f-1 -0.002427 0.000108 0.000149 -0.001947 -0.001888 -0.001693 32O 1f+2 0.001058 0.000500 -0.000087 0.000651 0.000607 0.000712 32O 1f-2 -0.001176 -0.000661 0.000064 -0.000906 -0.001045 0.000542 32O 1f+3 0.000581 -0.000072 -0.000046 0.000646 0.000968 -0.000052 32O 1f-3 0.001009 -0.000000 -0.000121 -0.000076 0.001182 -0.000285 33O 1s 0.002918 0.010692 0.007914 0.005120 0.003815 -0.003607 33O 2s 0.007775 0.026697 0.020476 0.013367 0.010223 -0.006809 33O 3s -0.021356 -0.051896 -0.047501 -0.034439 -0.027945 -0.019907 33O 4s 0.034449 -0.010809 0.034244 0.039524 0.058829 0.215274 33O 5s -0.619391 -1.062529 -1.333508 -0.578649 -1.048756 -0.989686 33O 1pz -0.014879 0.069369 -0.056573 0.004151 -0.028189 -0.013069 33O 1px -0.021873 0.039199 0.042469 0.026384 -0.005083 -0.036397 33O 1py -0.005435 0.052938 -0.043629 -0.027246 -0.023259 -0.012895 33O 2pz -0.046495 0.019757 -0.077958 -0.002903 -0.049184 -0.012210 33O 2px 0.006419 0.051631 0.074489 0.042490 0.036425 -0.006790 33O 2py -0.001076 0.027567 -0.051368 -0.025957 -0.029739 -0.010368 33O 3pz 0.068078 0.190866 -0.504221 -0.065587 -0.233351 -0.099456 33O 3px 0.029902 0.473057 0.526066 0.167265 0.272155 -0.179111 33O 3py -0.027417 0.279498 -0.070546 -0.008173 -0.034382 -0.024463 33O 1dz2 -0.000170 0.001375 -0.000108 0.000836 0.000709 -0.001705 33O 1dxz -0.001084 -0.000019 -0.000934 -0.000537 0.000104 -0.000040 33O 1dyz -0.001050 0.001812 -0.000787 -0.000763 0.000945 -0.001527 33O 1dx2y2 -0.001759 -0.000270 -0.000275 0.002252 0.000750 -0.000377 33O 1dxy 0.001183 0.002232 0.000330 -0.001363 -0.000606 0.001359 33O 2dz2 -0.004900 -0.005677 0.001001 0.005448 -0.005137 -0.004952 33O 2dxz 0.002073 0.015368 0.032279 0.006651 0.021823 0.015843 33O 2dyz 0.000940 0.000222 -0.005768 -0.002776 0.002382 0.001623 33O 2dx2y2 -0.018619 -0.010741 -0.017189 0.000621 -0.020335 -0.006385 33O 2dxy 0.004553 0.008872 -0.000329 -0.000471 0.002598 0.009216 33O 1f0 -0.000110 0.000979 0.000636 0.000241 0.001086 -0.000330 33O 1f+1 0.000703 0.000376 0.001495 -0.000071 0.000940 0.000708 33O 1f-1 0.000315 0.001114 -0.000707 -0.000777 0.000317 0.000193 33O 1f+2 -0.000053 -0.001584 -0.001650 -0.000258 -0.001204 -0.000718 33O 1f-2 -0.000315 -0.000054 0.000576 0.000294 0.000527 -0.000179 33O 1f+3 -0.000885 -0.000863 -0.000561 0.000374 -0.000813 -0.000088 33O 1f-3 0.000026 0.000632 0.000215 0.000551 0.000738 0.000497 34O 1s 0.000726 0.000913 -0.009120 -0.014631 0.002049 0.003478 34O 2s 0.000452 0.002593 -0.022786 -0.037482 0.006790 0.007003 34O 3s 0.019226 -0.010328 0.041378 0.086108 -0.035249 0.014409 34O 4s -0.116822 0.029414 0.029420 -0.051456 0.148053 -0.173414 34O 5s 0.522048 -0.102606 1.081760 1.760911 -1.501483 0.449997 34O 1pz 0.044990 -0.014993 0.035288 -0.031009 -0.033226 -0.005605 34O 1px -0.002101 -0.021153 0.076903 0.001008 -0.012368 -0.040071 34O 1py -0.074164 -0.032171 -0.026121 0.029948 0.031545 -0.017858 34O 2pz 0.030310 -0.019936 0.037775 -0.013620 -0.027659 -0.006838 34O 2px 0.017412 -0.010132 0.111708 0.063123 -0.069401 -0.035126 34O 2py -0.049874 -0.040366 -0.031879 0.002438 0.027075 -0.001550 34O 3pz 0.128887 0.045236 -0.003993 -0.304988 -0.013747 0.011661 34O 3px -0.149899 -0.083619 0.726846 0.339554 -0.427346 -0.516600 34O 3py -0.244208 -0.008985 -0.122157 0.227903 0.206270 0.053859 34O 1dz2 -0.000000 -0.002806 0.001311 0.000760 0.001044 -0.000704 34O 1dxz -0.001172 0.001170 -0.000093 0.000148 -0.000564 -0.000269 34O 1dyz -0.002311 0.000801 -0.000302 0.001433 0.000068 0.000240 34O 1dx2y2 -0.001365 -0.000080 -0.000651 -0.000666 0.000552 0.000852 34O 1dxy -0.000667 0.000979 0.000292 0.001296 -0.000689 -0.001990 34O 2dz2 0.005140 -0.014466 -0.016564 -0.009942 0.019282 -0.004282 34O 2dxz -0.005401 -0.002569 -0.006140 -0.003868 0.002579 0.001186 34O 2dyz -0.004048 0.004618 -0.003431 0.004249 -0.003584 0.008510 34O 2dx2y2 0.001199 -0.003421 0.026720 0.021752 -0.033864 -0.008890 34O 2dxy -0.000111 0.003903 -0.008296 -0.012080 0.010975 -0.002070 34O 1f0 -0.000656 0.000922 -0.000325 0.000220 0.000033 -0.000034 34O 1f+1 0.000508 -0.000432 -0.001320 -0.001015 0.001424 0.000344 34O 1f-1 0.000180 -0.000666 -0.000103 0.000114 -0.000561 -0.000433 34O 1f+2 -0.000187 -0.000309 0.000239 0.000022 0.000339 0.000446 34O 1f-2 -0.000544 0.000495 -0.000708 0.001042 -0.000616 0.000327 34O 1f+3 0.000713 0.000424 -0.001650 -0.001827 0.001616 0.000274 34O 1f-3 0.000213 0.000096 0.001286 0.000528 -0.001286 -0.000387 35O 1s -0.002239 0.010447 0.003904 0.003926 -0.004569 0.000804 35O 2s -0.006501 0.025694 0.008123 0.009755 -0.012236 0.001132 35O 3s 0.024738 -0.043237 0.007908 -0.019460 0.034844 0.006082 35O 4s -0.073470 -0.057660 -0.158804 -0.010454 -0.062562 -0.071210 35O 5s 0.849706 -0.745318 0.715126 0.065102 1.075169 1.173325 35O 1pz -0.022653 0.078976 0.027216 0.001899 0.020883 0.027793 35O 1px 0.014244 -0.013612 -0.034137 -0.003883 0.023664 0.035056 35O 1py 0.025820 0.049434 -0.010135 -0.020387 0.035793 0.067968 35O 2pz -0.031519 0.038856 0.007150 0.010248 0.013867 0.029715 35O 2px 0.037736 -0.039184 -0.009422 0.016504 0.050894 0.067061 35O 2py 0.037877 0.015233 -0.000215 -0.026512 0.049340 0.088582 35O 3pz 0.065869 0.435079 0.180397 0.015436 0.058269 0.234628 35O 3px 0.348974 -0.393386 -0.110244 0.015435 0.306557 0.905281 35O 3py 0.176806 0.130474 -0.016864 0.136430 0.197992 0.495101 35O 1dz2 -0.001937 0.000919 0.000439 -0.000869 -0.000945 0.000051 35O 1dxz -0.000180 -0.000012 0.000261 -0.000174 -0.000143 -0.000355 35O 1dyz 0.001388 0.003065 -0.000079 -0.000771 0.000424 0.001031 35O 1dx2y2 0.001053 0.001006 0.000687 0.001513 0.000477 0.000359 35O 1dxy -0.000838 -0.000169 0.001076 0.003506 -0.001297 0.001507 35O 2dz2 -0.024810 0.009316 -0.008524 -0.003664 -0.009056 -0.028011 35O 2dxz 0.003662 -0.007149 0.006303 0.002943 0.004967 0.002074 35O 2dyz 0.008377 0.004338 -0.006765 -0.003124 -0.002677 0.005601 35O 2dx2y2 0.014891 -0.009716 0.009586 0.016407 0.019085 0.027375 35O 2dxy 0.016199 -0.013334 0.012665 0.019103 0.017534 0.030404 35O 1f0 0.000357 0.000011 0.000118 -0.000429 -0.000647 -0.000518 35O 1f+1 -0.001677 0.001382 -0.000358 -0.000573 -0.000899 -0.001663 35O 1f-1 -0.000444 0.000895 -0.000062 -0.000060 -0.000662 -0.000399 35O 1f+2 -0.000108 -0.000722 0.000871 -0.000210 -0.000001 0.000238 35O 1f-2 0.000696 0.001036 -0.000173 -0.000475 0.000251 0.001234 35O 1f+3 0.000344 0.000724 -0.000525 -0.000760 0.000152 -0.000577 35O 1f-3 -0.001467 0.001189 -0.000393 -0.000995 -0.001336 -0.002517 156 157 158 159 160 161 0.32839 0.33810 0.33853 0.34117 0.36232 0.36766 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000108 0.001662 0.000419 -0.000157 -0.007063 -0.000137 0Cu 2s 0.000047 -0.006108 -0.001379 0.000521 0.025828 -0.000331 0Cu 3s -0.001353 0.011567 0.003185 -0.001189 -0.049406 -0.002405 0Cu 4s 0.002349 0.029318 0.005446 -0.002135 -0.122026 0.006764 0Cu 5s -0.002142 -0.431590 -0.021259 0.044135 1.811489 -0.198020 0Cu 6s 0.014719 -0.096697 -0.364358 0.153876 0.495396 0.011204 0Cu 1pz -0.004646 0.006322 -0.004089 -0.022762 -0.002133 0.000142 0Cu 1px -0.001666 -0.003399 -0.007012 -0.005974 0.011018 0.009549 0Cu 1py -0.000778 0.005374 0.020727 -0.005993 0.007402 -0.041858 0Cu 2pz 0.013531 -0.018003 0.011964 0.063120 0.006202 -0.000967 0Cu 2px 0.004752 0.009030 0.019660 0.016485 -0.031662 -0.025786 0Cu 2py 0.001937 -0.015621 -0.057496 0.017297 -0.021007 0.117856 0Cu 3pz 0.000876 -0.004051 -0.000231 0.032777 -0.000075 0.006170 0Cu 3px 0.001349 0.009367 0.007789 0.009377 -0.004065 -0.021793 0Cu 3py 0.003551 0.000060 -0.029370 0.001903 -0.005642 0.043578 0Cu 1dz2 -0.019657 -0.019678 -0.000370 0.016538 -0.018509 -0.007492 0Cu 1dxz 0.049395 -0.022554 0.000803 -0.018984 -0.018351 -0.005775 0Cu 1dyz 0.021759 0.017226 -0.010913 -0.001608 0.005683 -0.008119 0Cu 1dx2y2 0.025536 -0.016170 -0.016226 -0.002881 0.009598 -0.023523 0Cu 1dxy 0.005347 -0.020835 0.037452 -0.001324 0.000282 0.036146 0Cu 2dz2 -0.011563 0.000574 -0.000823 0.014784 -0.000738 0.001050 0Cu 2dxz 0.023232 -0.010599 0.003147 -0.021647 -0.001338 0.000763 0Cu 2dyz 0.008946 0.001086 -0.009578 -0.004347 0.001889 -0.008585 0Cu 2dx2y2 0.012035 0.005748 -0.012549 -0.006772 -0.001164 -0.015551 0Cu 2dxy -0.000032 -0.009692 0.031460 -0.001194 -0.003818 0.024583 0Cu 3dz2 0.011146 -0.053434 0.005017 -0.050584 -0.059326 -0.027384 0Cu 3dxz 0.009062 0.003096 -0.020064 0.091689 -0.063524 -0.024500 0Cu 3dyz 0.011543 0.056363 0.031686 0.026337 0.007699 0.037088 0Cu 3dx2y2 0.004177 -0.097654 0.033371 0.039675 0.061125 0.032822 0Cu 3dxy 0.019972 0.004068 -0.094901 0.003248 0.035057 -0.046526 0Cu 4pz -0.068615 0.075462 -0.004057 -0.694556 0.078862 -0.063560 0Cu 4px -0.041166 -0.098378 -0.149436 -0.217255 -0.164823 0.404806 0Cu 4py -0.082393 0.069020 0.645094 -0.052326 0.078692 -0.955514 0Cu 4dz2 1.391483 0.604383 0.098196 0.772765 0.897884 0.093216 0Cu 4dxz -0.939758 0.562706 0.046264 -0.753458 0.913629 0.071434 0Cu 4dyz 3.068650 -0.601473 0.079437 1.158802 0.104804 -0.213005 0Cu 4dx2y2 0.122472 0.938793 -0.046533 -0.085352 -0.894207 0.331977 0Cu 4dxy 1.138118 -0.043667 0.552212 0.465847 -0.264337 0.489435 0Cu 1f0 0.000037 -0.000397 -0.000787 -0.000023 0.000213 0.000292 0Cu 1f+1 0.000081 0.000247 0.000198 0.000907 -0.000191 -0.000098 0Cu 1f-1 -0.000351 0.000007 -0.001056 0.001391 -0.000013 0.000461 0Cu 1f+2 -0.000055 0.000630 -0.000666 -0.001844 -0.000278 0.000109 0Cu 1f-2 0.000597 -0.000522 -0.001583 0.000285 -0.000330 0.000140 0Cu 1f+3 0.000054 -0.000186 0.001165 0.000640 -0.000507 -0.000282 0Cu 1f-3 -0.000210 -0.000040 -0.000982 0.000284 -0.000202 -0.000005 1Cu 1s 0.000162 0.001748 -0.000099 0.000033 -0.007324 -0.000228 1Cu 2s -0.000198 -0.006307 0.000190 -0.000047 0.026368 0.000021 1Cu 3s 0.001809 0.012382 -0.000987 0.000364 -0.051982 -0.003011 1Cu 4s -0.001944 0.029793 0.000316 -0.000262 -0.123533 0.004941 1Cu 5s 0.004520 -0.432876 -0.060405 -0.002849 1.825850 -0.175450 1Cu 6s -0.035657 -0.153509 0.329756 -0.150362 0.521435 -0.009450 1Cu 1pz -0.000322 -0.007352 -0.004812 -0.022641 0.002192 -0.000829 1Cu 1px -0.000434 0.003791 -0.006637 -0.006160 -0.010793 -0.009703 1Cu 1py 0.000137 -0.009131 0.021174 -0.006394 -0.007379 0.042876 1Cu 2pz 0.001022 0.020844 0.014041 0.063088 -0.006361 0.002968 1Cu 2px 0.001174 -0.010170 0.018714 0.017077 0.031058 0.026273 1Cu 2py -0.000519 0.026217 -0.058981 0.018534 0.021022 -0.121378 1Cu 3pz 0.000482 0.006086 0.000396 0.031065 -0.000036 -0.006140 1Cu 3px 0.001365 -0.009424 0.006671 0.009301 0.003737 0.022063 1Cu 3py 0.001400 0.004109 -0.028945 0.001603 0.005166 -0.040551 1Cu 1dz2 0.011638 -0.019839 -0.004136 -0.016005 -0.018078 -0.007469 1Cu 1dxz -0.039471 -0.021768 -0.002815 0.021935 -0.018050 -0.005806 1Cu 1dyz -0.013907 0.015232 0.014518 0.002181 0.005808 -0.008715 1Cu 1dx2y2 -0.022314 -0.018577 0.013684 0.005048 0.009102 -0.024155 1Cu 1dxy -0.003309 -0.015129 -0.039792 0.002327 0.000050 0.037999 1Cu 2dz2 0.007501 -0.000237 0.000286 -0.015106 -0.000169 0.001229 1Cu 2dxz -0.018366 -0.008829 -0.003952 0.022775 -0.000738 0.001151 1Cu 2dyz -0.003708 -0.000370 0.010143 0.005459 0.001888 -0.008905 1Cu 2dx2y2 -0.010336 0.004275 0.013217 0.006868 -0.002051 -0.016036 1Cu 2dxy 0.001481 -0.004649 -0.031847 0.001529 -0.004211 0.025325 1Cu 3dz2 -0.010838 -0.047917 -0.013733 0.054812 -0.058824 -0.028093 1Cu 3dxz -0.006185 -0.006955 0.020044 -0.091809 -0.062801 -0.026726 1Cu 3dyz -0.017002 0.059317 -0.023524 -0.031487 0.008427 0.038393 1Cu 3dx2y2 -0.003062 -0.094079 -0.048202 -0.032926 0.060416 0.035645 1Cu 3dxy -0.022068 -0.010560 0.093875 -0.002365 0.035269 -0.049577 1Cu 4pz -0.020247 -0.128002 -0.016069 -0.687330 -0.076370 0.056892 1Cu 4px -0.028152 0.098945 -0.145215 -0.215526 0.165829 -0.416713 1Cu 4py -0.049499 -0.173842 0.647651 -0.054866 -0.077347 0.959428 1Cu 4dz2 -1.001663 0.517238 0.065842 -0.756869 0.920810 0.089906 1Cu 4dxz 0.669276 0.650333 -0.014194 0.668645 0.925249 0.074162 1Cu 4dyz -2.539208 -0.717313 -0.104259 -1.046094 0.138806 -0.205955 1Cu 4dx2y2 -0.153197 0.923748 0.190615 -0.000832 -0.911428 0.338605 1Cu 4dxy -0.882006 -0.011374 -0.474731 -0.436738 -0.260515 0.510405 1Cu 1f0 0.000022 0.000520 -0.000812 -0.000083 -0.000224 -0.000360 1Cu 1f+1 -0.000049 -0.000219 0.000116 0.000892 0.000197 0.000114 1Cu 1f-1 -0.000515 0.000272 -0.001135 0.001486 0.000018 -0.000487 1Cu 1f+2 0.000220 -0.000649 -0.000779 -0.001834 0.000308 -0.000168 1Cu 1f-2 0.000656 0.000805 -0.001535 0.000279 0.000341 -0.000157 1Cu 1f+3 -0.000138 0.000044 0.001183 0.000641 0.000526 0.000300 1Cu 1f-3 -0.000217 0.000177 -0.000939 0.000259 0.000206 0.000076 2C 1s 0.004002 0.002461 0.012329 -0.013212 -0.002338 0.004459 2C 2s 0.008875 0.003199 0.026898 -0.029258 -0.005936 0.008848 2C 3s -0.012551 0.062524 -0.029653 0.047829 0.031276 0.018236 2C 4s -0.100502 -0.474447 -0.298250 0.235290 -0.093370 -0.293119 2C 5s 1.935755 2.833618 1.640871 -0.145674 -1.227474 1.000763 2C 1pz -0.015682 0.033231 -0.051967 0.074898 -0.032279 0.006150 2C 1px 0.007091 0.016142 -0.008390 0.013726 -0.012482 -0.007659 2C 1py -0.017393 0.018230 -0.038142 0.072636 0.006307 -0.004514 2C 2pz 0.003793 0.023189 0.039392 -0.003085 -0.154418 0.016069 2C 2px -0.028367 0.014079 0.015601 -0.021782 -0.070475 0.048817 2C 2py 0.010127 0.034212 0.003745 0.051886 0.002605 0.006851 2C 3pz 0.334143 0.172638 0.475935 0.226566 -0.501362 0.075969 2C 3px 0.853884 -0.196041 0.095646 0.612566 -0.065541 -0.411557 2C 3py 0.580275 0.371008 0.228906 -0.823722 -0.363135 -0.017662 2C 1dz2 0.003813 0.000263 -0.000708 0.001427 0.000502 -0.001826 2C 1dxz -0.006616 0.000791 -0.000162 -0.000331 -0.000578 0.003092 2C 1dyz -0.000369 -0.000360 0.000047 -0.001306 0.001002 0.000353 2C 1dx2y2 0.000434 0.001026 -0.000702 -0.003280 0.000670 0.000716 2C 1dxy -0.005359 0.000752 -0.000123 -0.004537 0.000565 0.001436 2C 2dz2 0.029082 -0.000215 0.027019 -0.098517 0.010601 -0.023186 2C 2dxz 0.000353 0.015947 0.010407 -0.070937 -0.000565 0.047443 2C 2dyz -0.000498 -0.054849 0.080859 -0.056621 -0.015022 0.000936 2C 2dx2y2 -0.015535 0.007117 -0.048419 0.036007 0.013149 0.002266 2C 2dxy -0.013687 -0.012652 0.004010 0.002256 -0.005258 0.037535 2C 1f0 0.000141 0.001278 -0.000919 -0.003473 0.000753 -0.002222 2C 1f+1 -0.000590 -0.000972 0.002918 -0.002630 -0.001868 0.002271 2C 1f-1 0.001505 -0.004811 0.001276 -0.005084 0.000308 -0.002021 2C 1f+2 0.001706 0.006029 -0.005015 0.001273 0.002909 0.001231 2C 1f-2 0.000093 -0.002156 -0.003129 0.000484 -0.000073 -0.000288 2C 1f+3 -0.000307 0.001192 0.003420 -0.005063 0.000440 0.002742 2C 1f-3 -0.001162 -0.004493 0.000702 0.004005 -0.002958 -0.002085 3C 1s 0.007915 -0.002824 -0.014445 -0.010482 -0.003133 0.002033 3C 2s 0.018061 -0.004414 -0.032012 -0.022959 -0.005504 0.005884 3C 3s -0.037128 -0.047410 0.052561 0.030606 -0.037409 -0.055410 3C 4s -0.097073 0.400555 0.260982 0.218237 0.361640 0.261879 3C 5s 1.803117 -1.722801 -0.584823 -0.972059 -2.770311 -1.274341 3C 1pz -0.020309 -0.008372 0.069589 0.030939 -0.009151 -0.007761 3C 1px -0.030425 -0.006375 0.036099 0.019729 -0.009422 -0.020428 3C 1py 0.040743 0.011439 -0.080970 -0.046141 0.067055 0.027585 3C 2pz -0.017565 -0.024608 0.047942 -0.010547 -0.005841 0.082632 3C 2px 0.008210 0.009710 0.021294 0.023017 0.014999 -0.218102 3C 2py -0.011301 -0.013818 -0.001152 0.045221 0.177578 -0.052881 3C 3pz 0.553060 -0.230736 -0.874630 0.052053 -0.378160 -0.008671 3C 3px -0.287208 0.037395 -0.487180 -0.386045 -0.135434 0.005608 3C 3py -0.757607 -0.051758 -0.278009 0.305492 0.271534 -0.060308 3C 1dz2 -0.002638 0.000411 0.002212 -0.002273 -0.000916 0.004428 3C 1dxz 0.003439 0.001095 0.003248 0.000622 0.000633 -0.004926 3C 1dyz 0.003084 0.000054 0.002667 0.001283 -0.001636 -0.002461 3C 1dx2y2 0.004269 0.000043 -0.001605 0.001315 0.001346 -0.002762 3C 1dxy -0.004822 0.000363 -0.000968 -0.002195 -0.000471 0.002361 3C 2dz2 -0.002978 0.009876 0.025544 -0.022891 -0.007493 -0.007892 3C 2dxz 0.015693 0.000454 -0.042084 -0.038935 0.002681 0.017081 3C 2dyz -0.032387 -0.035641 0.038687 0.076233 -0.028014 -0.061924 3C 2dx2y2 -0.028531 0.006362 0.117801 0.027352 -0.013188 -0.032526 3C 2dxy -0.039761 -0.011817 0.056969 0.031036 -0.017245 0.025305 3C 1f0 -0.001391 -0.000724 0.004831 -0.000225 -0.003737 0.001852 3C 1f+1 0.000301 0.005180 0.006279 0.000082 0.001452 -0.000614 3C 1f-1 -0.000285 -0.002027 -0.000169 0.005102 0.001070 -0.003658 3C 1f+2 -0.000150 -0.002932 0.001717 -0.001064 -0.004632 -0.005669 3C 1f-2 -0.002958 -0.004133 0.002210 0.004783 -0.001755 -0.000222 3C 1f+3 -0.000070 0.001605 -0.002996 -0.002079 0.001628 0.006843 3C 1f-3 -0.002018 -0.000617 0.003802 0.003221 0.000679 -0.002250 4C 1s -0.015783 0.003775 -0.024220 0.027685 0.023490 0.001817 4C 2s -0.034887 0.009282 -0.054711 0.063318 0.051181 0.003039 4C 3s 0.049337 -0.081030 0.077124 -0.116398 -0.020383 0.042519 4C 4s 0.320275 0.395939 0.619001 -0.484879 -0.981923 -0.358975 4C 5s -1.593829 -0.673920 -0.358167 -0.619880 0.233948 -0.034266 4C 1pz 0.002330 -0.022559 0.039633 0.000190 -0.103477 -0.035643 4C 1px -0.000024 -0.051482 0.009012 0.015203 -0.042792 0.079165 4C 1py 0.053477 0.076388 -0.007521 -0.041511 -0.046597 0.028929 4C 2pz 0.064336 -0.140045 0.240114 -0.124290 -0.261476 -0.133049 4C 2px -0.317785 -0.040409 0.060055 -0.122828 -0.096454 0.138572 4C 2py 0.057414 0.248436 0.035753 -0.300528 -0.075489 0.029911 4C 3pz 1.905222 1.304960 0.408898 0.256414 -1.233406 0.185367 4C 3px -2.023649 0.886807 -0.000258 -1.113212 -0.007746 -0.053254 4C 3py -0.017391 0.142589 0.731267 0.709658 -1.066514 -0.060068 4C 1dz2 -0.001642 -0.002561 0.005506 0.000100 -0.009630 0.004413 4C 1dxz 0.004652 -0.001701 0.008054 -0.006894 -0.008286 -0.006699 4C 1dyz -0.001594 0.004853 -0.006448 0.006865 -0.004098 -0.000855 4C 1dx2y2 -0.002210 -0.002799 -0.008169 0.016577 0.012891 -0.003751 4C 1dxy 0.003759 0.002332 -0.005648 0.011221 0.005032 -0.006715 4C 2dz2 0.029335 0.010703 -0.076882 0.085535 0.028975 0.015889 4C 2dxz -0.060766 0.026509 -0.037021 -0.001727 0.009008 0.002420 4C 2dyz -0.004452 0.035836 -0.080271 0.113314 0.040728 -0.016727 4C 2dx2y2 -0.007097 0.047199 0.024860 -0.015896 0.005916 -0.025408 4C 2dxy -0.062987 0.043067 -0.014976 0.005975 0.018196 -0.013944 4C 1f0 -0.000040 -0.004910 0.000218 0.000476 -0.001819 0.003884 4C 1f+1 -0.001419 -0.004819 -0.001576 -0.002171 -0.000039 0.001790 4C 1f-1 0.003853 -0.003889 0.004178 -0.002215 -0.003466 0.000620 4C 1f+2 0.001956 0.002446 0.001212 0.004595 0.000567 -0.005425 4C 1f-2 -0.004642 0.000215 0.003471 -0.001375 -0.001126 -0.001781 4C 1f+3 0.002222 -0.000260 -0.000907 -0.001187 0.000020 -0.003093 4C 1f-3 0.001249 -0.003550 0.000055 0.001718 0.001407 0.003493 5C 1s -0.019998 -0.009754 0.031168 0.020837 0.016754 -0.004829 5C 2s -0.044554 -0.021084 0.071066 0.047219 0.036279 -0.011688 5C 3s 0.059706 -0.002195 -0.135398 -0.071838 0.000834 0.073546 5C 4s 0.445675 0.460605 -0.482007 -0.526148 -0.833640 -0.259985 5C 5s -0.718882 0.460158 -0.157990 0.073902 0.713525 0.404797 5C 1pz -0.024390 -0.057685 -0.052104 0.012595 -0.093780 0.017167 5C 1px 0.000057 0.003829 -0.011867 0.001995 -0.026951 -0.168655 5C 1py -0.034402 -0.062436 -0.010201 0.038681 0.096796 -0.033564 5C 2pz -0.120766 -0.139631 -0.290604 -0.028745 -0.158984 -0.021634 5C 2px 0.293000 0.054142 -0.075017 0.048304 -0.062511 -0.194450 5C 2py -0.086055 -0.269947 0.125550 0.262410 0.116220 -0.090693 5C 3pz 0.248338 0.407625 0.675369 -0.828921 -0.530799 -0.333809 5C 3px 2.513329 -0.165070 0.559823 0.567618 -0.686401 1.107824 5C 3py -0.722150 0.676866 0.413891 0.139435 1.358410 0.650564 5C 1dz2 0.006872 -0.002275 -0.013063 -0.001362 -0.005587 -0.005612 5C 1dxz -0.000592 -0.000707 -0.009792 -0.005325 -0.011426 0.009068 5C 1dyz 0.003197 0.001453 -0.011412 -0.009723 0.002984 0.009779 5C 1dx2y2 -0.004564 -0.004371 0.008447 0.010135 0.012143 0.006881 5C 1dxy 0.002845 -0.001127 0.001069 0.003861 0.008678 -0.012383 5C 2dz2 -0.018605 0.024023 -0.040402 -0.034312 -0.013251 0.005913 5C 2dxz 0.018243 -0.014487 0.027782 0.034582 -0.021048 0.014061 5C 2dyz 0.059740 0.008417 -0.104041 -0.061968 -0.013613 0.085236 5C 2dx2y2 0.073261 0.037974 -0.050134 -0.059493 0.021119 0.049176 5C 2dxy -0.020097 0.011763 -0.062247 -0.065400 0.019872 -0.036481 5C 1f0 -0.001008 -0.002356 0.002702 0.002649 -0.000613 -0.001670 5C 1f+1 -0.003464 -0.004263 0.000333 -0.000930 -0.001532 0.001805 5C 1f-1 0.002648 0.001499 0.002720 -0.001509 0.000085 0.001957 5C 1f+2 -0.002418 -0.001643 0.000987 0.004482 0.000470 0.000441 5C 1f-2 -0.004739 0.001666 0.002939 -0.000962 0.001256 -0.005204 5C 1f+3 -0.001171 -0.000327 -0.002169 -0.001767 -0.001020 0.007288 5C 1f-3 0.003970 0.001024 0.002292 -0.000494 0.000339 -0.000987 6C 1s 0.016843 -0.005855 -0.032834 -0.020529 0.016744 -0.004109 6C 2s 0.037503 -0.012194 -0.074692 -0.046571 0.036252 -0.010060 6C 3s -0.061351 -0.020269 0.134131 0.071399 0.001358 0.067541 6C 4s -0.323428 0.415723 0.563738 0.510112 -0.836763 -0.251072 6C 5s 0.978195 0.463560 0.293771 -0.083987 0.716263 0.404618 6C 1pz -0.019687 0.065711 -0.039803 0.009971 0.093372 -0.019543 6C 1px -0.002920 -0.002411 -0.015059 -0.003270 0.029516 0.167240 6C 1py -0.040681 0.065720 -0.001222 0.032058 -0.096166 0.034507 6C 2pz -0.146836 0.178925 -0.269604 -0.042536 0.159293 0.016940 6C 2px 0.329578 -0.033904 -0.068409 0.051746 0.064804 0.201479 6C 2py -0.050776 0.266926 0.176720 0.244671 -0.115473 0.085321 6C 3pz -0.190248 -0.553158 0.500105 -0.857450 0.532507 0.284958 6C 3px 2.597649 0.173085 0.641696 0.606721 0.696427 -1.174813 6C 3py 0.000625 -0.769864 0.436239 0.292322 -1.366225 -0.537358 6C 1dz2 -0.005828 -0.004479 0.012736 0.001852 -0.005680 -0.005173 6C 1dxz 0.001850 -0.001900 0.009757 0.005356 -0.011342 0.009269 6C 1dyz 0.000502 0.000301 0.012224 0.009906 0.003026 0.009594 6C 1dx2y2 0.003745 -0.003650 -0.009304 -0.010051 0.012226 0.006333 6C 1dxy -0.002704 -0.001334 -0.001366 -0.003569 0.008596 -0.012320 6C 2dz2 0.012522 0.020012 0.043270 0.032497 -0.013253 0.006124 6C 2dxz -0.035351 -0.013701 -0.033934 -0.036549 -0.021524 0.014894 6C 2dyz -0.063500 -0.004902 0.103652 0.059995 -0.012904 0.077304 6C 2dx2y2 -0.062330 0.032339 0.056954 0.056860 0.021099 0.046744 6C 2dxy 0.044606 0.007721 0.071152 0.068302 0.020049 -0.037379 6C 1f0 0.000386 0.002141 0.003375 0.002588 0.000576 0.001673 6C 1f+1 -0.002823 0.004083 0.000958 -0.001112 0.001560 -0.001970 6C 1f-1 0.002901 -0.001988 0.002521 -0.001305 -0.000064 -0.001845 6C 1f+2 -0.002242 0.001686 0.001321 0.004435 -0.000362 -0.000652 6C 1f-2 -0.006016 -0.002396 0.002306 -0.001041 -0.001238 0.004863 6C 1f+3 -0.000340 0.000563 -0.002089 -0.001558 0.001078 -0.007172 6C 1f-3 0.003182 -0.001397 0.002071 -0.000468 -0.000233 0.000815 7C 1s 0.018641 -0.001598 0.024788 -0.027304 0.023554 0.000831 7C 2s 0.041345 -0.002916 0.056076 -0.062511 0.051326 0.000783 7C 3s -0.049604 -0.062432 -0.086926 0.120854 -0.020254 0.048361 7C 4s -0.419176 0.523790 -0.569866 0.438482 -0.985830 -0.354170 7C 5s 1.295920 -0.616155 0.233173 0.645222 0.233057 -0.001753 7C 1pz -0.000142 0.016341 0.040802 -0.000190 0.102570 0.037797 7C 1px -0.014435 0.049405 0.017374 0.006866 0.046503 -0.078510 7C 1py 0.046021 -0.075644 -0.020851 -0.037761 0.047723 -0.031221 7C 2pz 0.079069 0.088721 0.259764 -0.129814 0.258859 0.129629 7C 2px -0.276857 0.017707 0.071674 -0.118574 0.104741 -0.124195 7C 2py 0.075893 -0.270610 -0.003583 -0.280129 0.078006 -0.043953 7C 3pz 2.387350 -1.292787 0.294576 0.422691 1.222475 -0.132849 7C 3px -1.507738 -0.966749 -0.078355 -0.989189 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0.000604 33O 2dx2y2 0.012232 0.002847 0.002856 0.005208 -0.005383 0.002265 33O 2dxy 0.002202 -0.004394 -0.001397 0.002855 -0.008124 0.001370 33O 1f0 -0.000354 -0.000267 0.000373 -0.000838 0.000113 -0.000167 33O 1f+1 -0.001167 0.000435 -0.001516 0.000462 -0.001488 -0.000324 33O 1f-1 0.000495 0.000330 0.000932 -0.001620 -0.000190 -0.000565 33O 1f+2 0.000962 -0.000273 -0.000241 0.000751 0.000727 0.001281 33O 1f-2 -0.000200 0.000306 -0.000296 0.000841 -0.001060 0.000184 33O 1f+3 0.000308 -0.000421 0.000015 0.000282 -0.000481 0.000055 33O 1f-3 -0.000456 0.000259 0.000115 0.000058 -0.000604 -0.000324 34O 1s -0.006553 0.002476 0.004363 0.003321 -0.006639 -0.011702 34O 2s -0.016019 0.005564 0.010867 0.008999 -0.015888 -0.027359 34O 3s 0.021459 -0.000047 -0.018269 -0.027463 0.020301 0.024137 34O 4s 0.070459 -0.056403 -0.041241 0.044987 0.068250 0.198192 34O 5s 0.502429 -0.075864 -0.087951 -0.457816 0.243076 -0.330412 34O 1pz 0.007141 -0.016878 -0.049233 0.040132 -0.038162 -0.030116 34O 1px 0.050153 -0.022222 -0.109208 -0.049675 0.086771 0.037858 34O 1py -0.047884 -0.028348 0.040335 0.042471 -0.006883 -0.003124 34O 2pz -0.000561 0.003494 -0.056288 0.037441 -0.021419 -0.017037 34O 2px 0.078776 -0.025452 -0.106090 -0.051925 0.067908 0.051635 34O 2py -0.040665 -0.009255 0.050974 0.054785 -0.017003 -0.016870 34O 3pz 0.079987 -0.168724 -0.096541 0.085350 -0.179769 -0.280338 34O 3px 0.777299 -0.254496 -0.378146 -0.143733 0.551213 -0.047527 34O 3py -0.432698 -0.137282 0.097975 -0.029503 -0.008723 0.254111 34O 1dz2 0.001296 -0.002852 -0.001083 -0.000832 0.001207 0.001067 34O 1dxz -0.000097 0.000064 -0.002334 0.000784 0.003629 -0.001621 34O 1dyz -0.000626 0.000165 0.002431 0.000834 0.000481 0.003770 34O 1dx2y2 -0.003416 0.001079 0.003380 0.003020 -0.004367 -0.000909 34O 1dxy 0.001202 0.000547 -0.000665 0.001095 -0.002800 0.004459 34O 2dz2 -0.016662 0.008476 -0.001228 -0.000295 -0.001831 0.004234 34O 2dxz -0.008255 -0.001633 -0.003914 -0.001584 0.009325 -0.011964 34O 2dyz 0.009982 -0.001615 0.002285 -0.000367 -0.003257 0.003306 34O 2dx2y2 0.025025 -0.000424 0.002508 0.009222 -0.002118 -0.010338 34O 2dxy -0.005494 0.002762 0.000027 0.004826 -0.014633 0.014048 34O 1f0 -0.000141 -0.000179 0.001077 0.000342 -0.000150 0.000692 34O 1f+1 -0.001380 0.000143 0.000390 -0.000002 -0.000778 -0.000124 34O 1f-1 0.000258 -0.000127 -0.000362 0.000074 0.000542 -0.000266 34O 1f+2 -0.000459 -0.000031 -0.000087 0.000107 0.001142 0.000242 34O 1f-2 0.000182 -0.000154 0.001426 0.000732 0.000276 0.000882 34O 1f+3 -0.000604 0.001005 -0.001030 -0.000998 -0.000067 -0.000625 34O 1f-3 0.001462 -0.000760 -0.000996 -0.001000 0.001415 -0.000021 35O 1s -0.002766 -0.000800 -0.005115 0.004445 -0.009427 0.007780 35O 2s -0.007450 -0.001855 -0.013259 0.010952 -0.022019 0.019013 35O 3s 0.024936 0.004066 0.031075 -0.015234 0.018043 -0.031950 35O 4s -0.054848 0.028600 -0.012493 -0.056644 0.163468 -0.069176 35O 5s 0.268408 -0.585702 0.517318 -0.216809 0.032827 0.055044 35O 1pz -0.019560 -0.042654 0.039567 -0.048715 -0.030475 -0.006717 35O 1px -0.003424 -0.027706 0.080896 -0.089193 0.106663 -0.041814 35O 1py 0.006883 0.021092 0.005559 -0.097424 0.046972 0.001344 35O 2pz 0.004662 -0.050262 0.048685 -0.053729 -0.010025 -0.013155 35O 2px -0.001706 -0.041281 0.089625 -0.089929 0.093983 -0.034343 35O 2py 0.017717 -0.012542 0.007300 -0.097459 0.047148 0.009138 35O 3pz -0.443144 -0.073885 0.058243 -0.281767 -0.114746 0.090599 35O 3px -0.435053 -0.506574 0.356866 -0.610800 0.583480 0.007032 35O 3py -0.352254 0.015250 0.161636 -0.484207 0.248612 0.080782 35O 1dz2 0.000682 -0.002061 0.002440 -0.002780 0.002187 0.000948 35O 1dxz -0.000041 -0.001907 0.000448 0.000863 0.002137 0.002089 35O 1dyz 0.000465 0.000574 0.001345 -0.001964 0.000940 0.002365 35O 1dx2y2 -0.001767 0.000851 -0.000791 0.003133 -0.004883 -0.000264 35O 1dxy -0.000351 -0.000760 -0.002694 0.000406 -0.002567 0.001436 35O 2dz2 0.016404 0.013321 0.002897 0.008651 0.000811 0.001803 35O 2dxz -0.003707 -0.006227 0.006014 -0.001925 0.009699 0.009863 35O 2dyz 0.006150 -0.006574 -0.001327 0.000435 0.006259 0.002604 35O 2dx2y2 -0.022168 -0.012552 0.003479 -0.008479 -0.006738 0.005823 35O 2dxy -0.016679 -0.014331 0.002875 -0.010339 0.005355 0.010064 35O 1f0 0.000100 0.000488 -0.001044 0.000809 -0.000920 -0.000336 35O 1f+1 0.000997 0.000647 0.000194 -0.000069 -0.000420 -0.000607 35O 1f-1 0.000155 0.000535 0.000662 -0.000642 -0.001007 -0.000053 35O 1f+2 -0.000326 -0.000314 0.000009 0.000112 0.001092 -0.000530 35O 1f-2 0.000133 -0.000153 0.001186 -0.001903 0.000907 0.000026 35O 1f+3 0.000948 -0.000291 0.000107 -0.000592 0.000515 0.000003 35O 1f-3 0.001268 0.001774 -0.000431 0.001530 -0.000782 -0.000286 162 163 164 165 166 167 0.37751 0.38157 0.38448 0.38810 0.39036 0.39628 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000305 -0.005188 0.000763 -0.002350 0.000371 0.001398 0Cu 2s 0.001020 0.019031 -0.003194 0.008044 -0.000927 -0.006242 0Cu 3s -0.002295 -0.036212 0.004605 -0.017376 0.003332 0.007861 0Cu 4s -0.004090 -0.090634 0.015442 -0.033042 0.000661 0.038994 0Cu 5s 0.104597 0.247664 -0.400672 -0.635509 0.281440 -0.641963 0Cu 6s -0.020726 1.016821 0.304810 0.356055 0.199316 -1.061504 0Cu 1pz -0.032161 -0.004796 0.001238 -0.003195 -0.018195 -0.013219 0Cu 1px -0.009343 -0.000842 -0.011008 0.005790 -0.010795 0.003645 0Cu 1py -0.002272 -0.014974 0.004439 0.020414 0.007540 -0.006041 0Cu 2pz 0.090055 0.012823 -0.004147 0.009304 0.052375 0.038896 0Cu 2px 0.025971 0.005068 0.032962 -0.016697 0.031534 -0.012466 0Cu 2py 0.006718 0.043283 -0.012200 -0.058221 -0.021693 0.017621 0Cu 3pz 0.040186 0.012614 0.005806 -0.000238 0.007254 -0.003428 0Cu 3px 0.013820 -0.028063 -0.009362 -0.001254 -0.000876 0.020386 0Cu 3py -0.001185 0.003368 -0.008020 -0.014039 -0.003561 -0.000055 0Cu 1dz2 -0.012766 -0.009022 -0.004300 0.005736 -0.003461 0.006890 0Cu 1dxz 0.017588 0.005973 -0.003909 0.007230 -0.004676 0.008579 0Cu 1dyz 0.000835 -0.002275 0.002416 0.005804 0.000131 0.005508 0Cu 1dx2y2 0.003473 -0.015019 0.007148 -0.010927 0.002975 0.003063 0Cu 1dxy 0.006479 0.025733 -0.002550 -0.015885 0.002737 -0.022261 0Cu 2dz2 -0.008822 0.000663 -0.000902 0.001735 -0.003507 -0.001493 0Cu 2dxz 0.014630 0.009382 0.000487 0.002287 0.002918 0.002758 0Cu 2dyz 0.000509 -0.003728 0.001222 0.002856 0.001666 0.003100 0Cu 2dx2y2 0.003041 -0.012295 0.002616 -0.001981 0.002695 0.003978 0Cu 2dxy 0.004954 0.015567 -0.002664 -0.008228 0.000295 -0.007715 0Cu 3dz2 0.022332 -0.026225 0.001899 0.000964 0.018644 0.023481 0Cu 3dxz -0.048460 -0.037803 -0.005572 -0.002247 -0.033097 -0.005472 0Cu 3dyz 0.000492 0.020307 0.003590 -0.001305 -0.010102 -0.004328 0Cu 3dx2y2 -0.009369 0.034487 -0.009807 -0.006546 -0.016982 -0.003609 0Cu 3dxy -0.010291 -0.028980 0.005900 0.007741 0.005936 -0.016006 0Cu 4pz -0.884359 -0.247833 -0.092593 -0.099583 -0.211801 -0.111344 0Cu 4px -0.302523 0.460590 0.066069 0.301860 -0.165160 -0.105400 0Cu 4py -0.044193 -0.140549 0.166432 0.409253 0.097396 -0.010173 0Cu 4dz2 -0.563271 0.731444 -0.068113 0.864883 -0.361996 0.103958 0Cu 4dxz 0.776605 0.559901 -0.035885 1.212754 -0.295573 0.449970 0Cu 4dyz -0.235976 0.224075 -0.033145 0.132582 -0.345540 -0.055092 0Cu 4dx2y2 0.273670 -0.790172 0.203472 -1.790726 0.566298 -0.691280 0Cu 4dxy -0.238613 -0.231185 -0.034519 -0.413552 0.051547 -0.179148 0Cu 1f0 -0.000000 0.000226 -0.000052 -0.000220 0.000012 -0.000063 0Cu 1f+1 -0.000206 -0.000141 0.000072 0.000043 -0.000074 0.000097 0Cu 1f-1 -0.000316 0.000114 0.000104 -0.000142 0.000162 -0.000070 0Cu 1f+2 0.000344 -0.000224 0.000255 -0.000089 -0.000017 0.000125 0Cu 1f-2 -0.000063 -0.000028 0.000057 -0.000116 -0.000068 0.000004 0Cu 1f+3 -0.000252 -0.000565 0.000118 0.000071 -0.000019 0.000263 0Cu 1f-3 0.000051 -0.000229 0.000216 0.000062 -0.000028 0.000122 1Cu 1s -0.000212 0.005120 0.000486 0.002019 -0.000310 -0.001549 1Cu 2s 0.000666 -0.018743 -0.001919 -0.006777 0.000580 0.006659 1Cu 3s -0.001673 0.035821 0.003117 0.015167 -0.003119 -0.009168 1Cu 4s -0.002296 0.089593 0.007266 0.027073 0.001826 -0.040632 1Cu 5s 0.051144 -0.287109 -0.252444 0.744898 -0.331320 0.681356 1Cu 6s -0.042444 -0.960165 0.396798 -0.415073 -0.176975 1.062355 1Cu 1pz 0.033032 -0.005966 -0.000204 -0.001549 -0.018078 -0.013389 1Cu 1px 0.009287 0.000267 0.011779 0.004914 -0.010385 0.003762 1Cu 1py 0.000730 -0.014282 -0.000065 0.020335 0.007669 -0.006281 1Cu 2pz -0.093041 0.016306 0.001304 0.004598 0.052338 0.039522 1Cu 2px -0.025827 0.001582 -0.035625 -0.013819 0.030401 -0.012712 1Cu 2py -0.002336 0.041486 -0.000320 -0.058228 -0.022192 0.018417 1Cu 3pz -0.037617 0.012306 -0.007909 -0.001326 0.005323 -0.003958 1Cu 3px -0.014352 -0.025405 0.013659 -0.004717 -0.000972 0.019385 1Cu 3py 0.002323 0.002027 0.005747 -0.012907 -0.002796 -0.000616 1Cu 1dz2 -0.011649 0.008385 -0.006395 -0.005187 0.002627 -0.007379 1Cu 1dxz 0.017096 -0.006295 -0.004027 -0.005693 0.005125 -0.008632 1Cu 1dyz 0.001713 0.002485 0.001181 -0.005552 0.000128 -0.005577 1Cu 1dx2y2 0.003588 0.014217 0.006154 0.009970 -0.002058 -0.002791 1Cu 1dxy 0.003969 -0.024198 0.003336 0.014304 -0.002636 0.021733 1Cu 2dz2 -0.008406 -0.000573 -0.001109 -0.001807 0.002920 0.001116 1Cu 2dxz 0.013849 -0.009274 0.001698 -0.001707 -0.002592 -0.002637 1Cu 2dyz 0.001083 0.003650 0.000233 -0.002532 -0.001423 -0.002950 1Cu 2dx2y2 0.003546 0.011712 0.001031 0.001889 -0.002172 -0.003885 1Cu 2dxy 0.003527 -0.014409 0.000572 0.007418 -0.000166 0.007215 1Cu 3dz2 0.024215 0.023616 -0.001119 0.000026 -0.017409 -0.022157 1Cu 3dxz -0.047492 0.036920 -0.011538 0.001244 0.032540 0.005717 1Cu 3dyz -0.000133 -0.018758 0.006403 -0.000564 0.009005 0.003148 1Cu 3dx2y2 -0.012118 -0.033696 -0.005128 0.006255 0.015806 0.002764 1Cu 3dxy -0.008645 0.028670 0.001067 -0.007808 -0.006465 0.015291 1Cu 4pz 0.888671 -0.260783 0.124822 -0.070469 -0.198735 -0.116526 1Cu 4px 0.305938 0.430467 -0.087939 0.350632 -0.171012 -0.085909 1Cu 4py 0.013372 -0.131509 -0.097117 0.415777 0.092886 -0.007279 1Cu 4dz2 -0.556685 -0.724388 -0.095583 -0.877056 0.348424 -0.080095 1Cu 4dxz 0.843192 -0.591050 -0.130653 -1.121578 0.271141 -0.427991 1Cu 4dyz -0.259789 -0.244894 -0.029963 -0.156325 0.346278 0.069216 1Cu 4dx2y2 0.194717 0.832852 0.355589 1.727783 -0.529272 0.663761 1Cu 4dxy -0.266209 0.233272 -0.004218 0.392035 -0.052795 0.171185 1Cu 1f0 0.000059 0.000252 0.000010 -0.000236 -0.000034 -0.000049 1Cu 1f+1 0.000222 -0.000175 -0.000051 0.000044 -0.000098 0.000082 1Cu 1f-1 0.000253 0.000107 -0.000144 -0.000123 0.000177 0.000003 1Cu 1f+2 -0.000298 -0.000252 -0.000246 -0.000108 -0.000061 0.000117 1Cu 1f-2 0.000058 -0.000028 -0.000076 -0.000141 -0.000094 0.000007 1Cu 1f+3 0.000202 -0.000595 -0.000043 0.000093 0.000005 0.000274 1Cu 1f-3 -0.000067 -0.000270 -0.000188 0.000096 -0.000022 0.000133 2C 1s 0.001879 0.007239 0.010561 -0.003588 0.004865 0.005590 2C 2s 0.004021 0.018360 0.025856 -0.009940 0.014833 0.016386 2C 3s 0.000161 -0.109903 -0.126279 0.085153 -0.163095 -0.174472 2C 4s -0.082164 0.369116 0.304396 -0.363554 0.815435 0.850955 2C 5s 0.513756 -0.924378 0.398006 0.313301 -2.246314 -2.154195 2C 1pz -0.020082 -0.093052 -0.122064 0.082645 -0.117500 -0.132355 2C 1px 0.031262 -0.025321 -0.023013 -0.001400 -0.018209 -0.067141 2C 1py 0.005594 -0.054265 -0.075120 0.032464 -0.043289 -0.057451 2C 2pz -0.127893 -0.023867 -0.068941 0.111331 -0.071792 -0.049121 2C 2px 0.322983 -0.096511 -0.018083 -0.131193 0.038059 -0.201212 2C 2py 0.068967 -0.013513 -0.009117 -0.045698 0.081924 0.069053 2C 3pz 0.183220 0.524025 0.854786 -0.771308 0.952327 0.864613 2C 3px -0.258331 0.198506 0.229877 0.461415 -0.000515 0.660330 2C 3py 0.044520 0.480804 0.748837 -0.375914 0.094683 0.394204 2C 1dz2 -0.003174 0.002125 0.001765 0.002205 -0.001657 0.002058 2C 1dxz 0.004889 -0.002010 -0.000283 -0.006485 0.001992 -0.003862 2C 1dyz -0.001895 0.001511 0.001903 0.000617 0.002125 0.004016 2C 1dx2y2 -0.002303 0.002154 0.000191 0.000537 -0.001099 0.000208 2C 1dxy 0.008913 -0.003587 0.000910 -0.008182 0.003338 -0.002036 2C 2dz2 -0.034611 0.080847 0.105452 -0.056846 0.066393 0.123775 2C 2dxz 0.056294 0.043686 0.044615 -0.058175 0.043816 0.020238 2C 2dyz 0.016088 0.088914 0.108752 -0.063273 0.131877 0.141846 2C 2dx2y2 0.022536 -0.024399 -0.040277 0.000233 -0.038231 -0.048754 2C 2dxy 0.008126 0.026840 0.006407 -0.019751 0.027094 0.017922 2C 1f0 0.003843 0.000322 0.004084 -0.005768 0.004492 0.004712 2C 1f+1 -0.002295 0.004050 0.001911 0.000534 0.001961 0.002717 2C 1f-1 -0.004174 0.012569 0.012386 -0.006838 0.014515 0.019867 2C 1f+2 -0.002488 -0.002309 -0.004840 0.003683 -0.007111 -0.005193 2C 1f-2 0.004157 0.005019 0.005306 -0.007065 0.009410 0.008635 2C 1f+3 0.005625 -0.001042 0.000829 -0.002095 -0.000263 -0.003014 2C 1f-3 0.001330 0.000159 0.000843 -0.001343 0.003782 0.001739 3C 1s -0.002786 -0.001991 0.009563 0.006294 0.007386 0.002346 3C 2s -0.006678 -0.005788 0.026170 0.016282 0.021264 0.002348 3C 3s 0.027803 0.056356 -0.215411 -0.103871 -0.211696 0.097579 3C 4s -0.045088 -0.272457 0.898721 0.382300 0.993967 -0.713175 3C 5s -0.412681 1.386715 -1.285212 -0.414386 -2.444903 1.926534 3C 1pz 0.019794 0.001154 -0.090521 -0.019035 -0.070668 0.029041 3C 1px 0.007747 0.023325 -0.055790 -0.040603 -0.031033 -0.026492 3C 1py -0.024323 -0.037455 0.166555 0.086924 0.172270 -0.051039 3C 2pz -0.002781 -0.055163 -0.019398 0.115776 0.030341 0.036399 3C 2px 0.086548 0.023504 0.043498 -0.125050 0.125634 -0.219609 3C 2py 0.009376 -0.031891 0.087024 0.042113 0.129687 -0.028276 3C 3pz -0.042607 0.082280 0.787461 -0.061551 0.585287 -0.104984 3C 3px -0.725343 0.188899 0.441553 0.771809 0.164553 0.280025 3C 3py 0.118958 0.298237 -1.243096 -0.796948 -1.122418 0.461967 3C 1dz2 -0.000657 -0.000399 -0.002295 0.004553 -0.003117 0.002660 3C 1dxz 0.001594 -0.001393 0.001046 -0.004797 0.001999 -0.004134 3C 1dyz 0.002079 -0.000151 -0.002367 -0.004499 -0.002213 0.000104 3C 1dx2y2 0.002799 -0.002505 -0.000613 -0.004367 0.001163 -0.002562 3C 1dxy -0.004331 0.001572 -0.002156 0.004735 -0.003190 0.003482 3C 2dz2 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-0.014523 -0.235792 -0.120772 4C 5s 0.189674 -1.256756 -1.899777 1.258551 -1.079755 -1.506399 4C 1pz -0.064523 -0.066722 -0.068443 0.087569 -0.094182 -0.121646 4C 1px 0.161255 -0.038589 -0.025343 -0.049200 0.014280 -0.078685 4C 1py 0.019944 -0.048581 -0.026467 0.025276 -0.078620 -0.103642 4C 2pz -0.090662 0.062651 -0.012163 0.007567 0.059221 -0.072897 4C 2px 0.228029 -0.313352 -0.019511 0.104231 -0.035832 0.277921 4C 2py 0.023130 -0.000221 0.075294 -0.030496 -0.088423 0.051607 4C 3pz 0.621862 0.264109 0.814112 -0.211124 -0.319233 -0.087883 4C 3px -0.823796 -0.724614 0.133842 -1.161518 0.224183 0.177406 4C 3py 0.054829 -0.404701 0.180686 -0.185047 0.364500 0.032538 4C 1dz2 0.009081 -0.004866 -0.002936 -0.001560 0.000688 -0.011289 4C 1dxz -0.017417 -0.003290 0.004102 0.015692 -0.007099 0.006363 4C 1dyz -0.000616 -0.005001 -0.008232 0.001888 -0.005440 -0.006407 4C 1dx2y2 0.001030 0.003344 -0.006006 -0.002601 0.004334 0.007598 4C 1dxy -0.015033 -0.001107 -0.004756 0.009308 -0.004865 0.011119 4C 2dz2 0.041146 -0.051399 -0.065597 0.011763 -0.071221 -0.154150 4C 2dxz -0.066953 -0.066947 -0.001703 0.088313 -0.064135 0.043238 4C 2dyz -0.009518 -0.086402 -0.120199 0.069569 -0.147611 -0.165502 4C 2dx2y2 -0.008329 0.003375 -0.032411 -0.007368 0.031314 0.085185 4C 2dxy -0.011782 -0.082384 -0.046002 0.041434 -0.049753 0.050691 4C 1f0 0.002050 0.003366 0.003848 0.001751 0.002647 0.002834 4C 1f+1 -0.002922 0.002317 0.007968 -0.002516 0.004684 0.003414 4C 1f-1 0.000512 0.010312 0.009958 -0.006627 0.011032 0.007685 4C 1f+2 -0.000376 -0.003510 -0.010242 -0.000957 -0.004229 -0.010389 4C 1f-2 -0.002004 -0.003522 0.003208 -0.001483 0.003096 0.008270 4C 1f+3 -0.000713 0.002823 0.000985 -0.006294 0.002875 -0.003253 4C 1f-3 0.000009 0.006963 0.005206 -0.004121 0.004684 -0.006044 5C 1s 0.004534 0.005527 -0.035092 -0.008040 -0.015419 0.004003 5C 2s 0.010215 0.012505 -0.079178 -0.018036 -0.035140 0.008930 5C 3s -0.024404 -0.052525 0.226308 0.075566 0.143198 -0.042150 5C 4s -0.043095 0.077935 0.081995 -0.155061 -0.201939 0.101089 5C 5s 0.144532 0.355890 -2.300851 -1.538904 -1.836218 0.100864 5C 1pz -0.026689 0.020901 -0.056900 -0.040496 -0.103414 0.059364 5C 1px 0.093053 -0.001181 -0.007749 -0.096381 -0.023384 -0.039660 5C 1py -0.008756 -0.026818 0.105675 0.067870 0.165631 -0.037738 5C 2pz -0.103957 0.124331 0.057294 -0.085726 0.073818 -0.034681 5C 2px 0.217590 -0.265771 0.101731 0.055675 -0.085625 0.271789 5C 2py 0.027015 -0.010406 -0.020487 0.029998 -0.001789 0.106235 5C 3pz -0.235631 0.411686 0.265620 0.744272 -0.149119 -0.406442 5C 3px 0.043286 -0.827325 0.030202 -0.869918 -0.129000 0.203034 5C 3py 0.561055 -0.794440 -0.770281 -0.414230 -0.142512 -0.015234 5C 1dz2 0.001966 0.002840 0.006626 -0.009016 0.001000 -0.005049 5C 1dxz -0.005267 0.002413 -0.000002 0.001371 -0.009001 0.005921 5C 1dyz -0.006673 -0.002580 0.009046 0.008447 0.001750 0.004206 5C 1dx2y2 -0.006658 -0.003632 -0.002426 0.013749 0.006385 0.009129 5C 1dxy 0.008646 0.001285 0.004969 -0.007008 0.011913 -0.011542 5C 2dz2 -0.004343 0.016503 0.079154 -0.000053 0.042961 -0.042545 5C 2dxz 0.001698 -0.013464 -0.020616 -0.018457 -0.086992 0.064722 5C 2dyz -0.015257 -0.087955 0.170360 0.108384 0.136983 -0.017164 5C 2dx2y2 -0.013971 -0.046236 0.075881 0.087166 0.099088 0.007042 5C 2dxy -0.024883 0.045796 0.095730 -0.002595 0.158534 -0.156360 5C 1f0 0.002908 -0.002384 -0.006394 -0.000173 -0.009868 0.008281 5C 1f+1 -0.001424 0.002556 0.002497 -0.002885 0.002665 -0.005587 5C 1f-1 -0.000325 -0.002881 -0.002130 0.000156 -0.002465 0.002434 5C 1f+2 -0.001331 0.001832 -0.009791 -0.008088 -0.007213 0.001844 5C 1f-2 0.001386 0.008339 -0.012107 -0.006841 -0.005471 -0.003996 5C 1f+3 -0.003228 -0.002270 0.011326 0.000520 0.010036 -0.006690 5C 1f-3 -0.001278 -0.000115 -0.008811 -0.003960 -0.004368 0.002372 6C 1s 0.003167 -0.010610 -0.032918 0.013603 0.014785 -0.002402 6C 2s 0.007154 -0.024033 -0.074298 0.030612 0.033631 -0.005322 6C 3s -0.015232 0.088154 0.208645 -0.111385 -0.137049 0.031390 6C 4s -0.044554 -0.086074 0.100282 0.136361 0.192278 -0.107799 6C 5s 0.016731 -0.672139 -2.064945 1.779586 1.831734 -0.071241 6C 1pz 0.026916 0.029076 0.052970 -0.043532 -0.099873 0.060316 6C 1px -0.087866 0.008967 -0.009665 -0.104827 -0.026767 -0.039190 6C 1py 0.001967 -0.042023 -0.096857 0.079966 0.161379 -0.036064 6C 2pz 0.101210 0.117792 -0.084170 -0.061177 0.072551 -0.024269 6C 2px -0.233225 -0.268031 -0.054987 0.053454 -0.091513 0.277280 6C 2py -0.030978 -0.006682 0.024778 0.020370 -0.000631 0.103601 6C 3pz 0.248092 0.391757 -0.223587 0.766542 -0.159419 -0.418592 6C 3px 0.016024 -0.863151 -0.019915 -0.834361 -0.098731 0.196227 6C 3py -0.571035 -0.728287 0.815164 -0.565796 -0.120573 -0.037854 6C 1dz2 0.001475 -0.002116 0.008317 0.008066 -0.000667 0.004745 6C 1dxz -0.005219 -0.002095 -0.000472 -0.002297 0.008851 -0.006270 6C 1dyz -0.006000 0.004600 0.007223 -0.009911 -0.001659 -0.004158 6C 1dx2y2 -0.005513 0.004044 -0.004843 -0.013205 -0.006775 -0.008655 6C 1dxy 0.008209 -0.001097 0.006817 0.007327 -0.011478 0.011698 6C 2dz2 -0.003596 -0.004853 0.081622 -0.012314 -0.041491 0.038517 6C 2dxz 0.001513 0.012964 -0.023470 0.022458 0.084699 -0.064457 6C 2dyz -0.003906 0.114256 0.143725 -0.135613 -0.133001 0.008745 6C 2dx2y2 -0.006419 0.057986 0.057963 -0.102051 -0.095641 -0.013114 6C 2dxy -0.025971 -0.034251 0.108126 -0.015020 -0.153410 0.150981 6C 1f0 -0.002903 -0.001437 0.006906 -0.001506 -0.009595 0.007859 6C 1f+1 0.001674 0.002078 -0.003356 -0.002417 0.002580 -0.005528 6C 1f-1 0.000367 -0.002685 0.002640 -0.000221 -0.002391 0.002263 6C 1f+2 0.001867 0.003136 0.008527 -0.009364 -0.006978 0.001488 6C 1f-2 -0.000525 0.010378 0.009817 -0.008737 -0.005222 -0.004632 6C 1f+3 0.003059 -0.004192 -0.011046 0.002450 0.009692 -0.006155 6C 1f-3 0.001558 0.001242 0.008307 -0.005179 -0.004164 0.001937 7C 1s 0.002121 0.009992 -0.029756 -0.005789 0.010977 0.010075 7C 2s 0.004726 0.022913 -0.067397 -0.012856 0.024893 0.022900 7C 3s -0.009233 -0.093245 0.202033 0.035205 -0.110355 -0.097326 7C 4s -0.033239 0.165530 -0.018906 0.022745 0.236204 0.129813 7C 5s 0.352691 0.945625 -2.212849 -0.993886 1.079582 1.467869 7C 1pz 0.060035 -0.053460 0.091088 0.083145 -0.089354 -0.114963 7C 1px -0.159319 -0.033169 0.018795 -0.057386 0.011890 -0.081398 7C 1py -0.019253 -0.041609 0.036979 0.023973 -0.076482 -0.099925 7C 2pz 0.092855 0.064778 0.003730 0.012744 0.051889 -0.076421 7C 2px -0.250544 -0.305112 0.076602 0.083017 -0.035963 0.276558 7C 2py -0.018188 -0.009961 -0.074417 -0.016527 -0.094869 0.053804 7C 3pz -0.495479 0.139002 -0.845087 -0.117315 -0.322957 -0.066356 7C 3px 0.865142 -0.752789 -0.203835 -1.118589 0.262497 0.217456 7C 3py -0.007942 -0.438473 -0.156962 -0.187349 0.389424 0.042494 7C 1dz2 0.009090 0.004022 -0.003030 0.001889 -0.000523 0.011193 7C 1dxz -0.016572 0.003790 0.000883 -0.017194 0.006992 -0.007151 7C 1dyz -0.000550 0.003447 -0.009152 -0.001253 0.005225 0.006107 7C 1dx2y2 0.001340 -0.003842 -0.004955 0.004048 -0.004529 -0.007043 7C 1dxy -0.014210 0.000689 -0.006640 -0.009029 0.004540 -0.011268 7C 2dz2 0.041060 0.039636 -0.073422 -0.000748 0.065823 0.152294 7C 2dxz -0.058155 0.065926 -0.025406 -0.087712 0.057690 -0.047452 7C 2dyz -0.008316 0.066013 -0.141790 -0.052345 0.138025 0.161038 7C 2dx2y2 -0.007578 -0.004834 -0.030450 0.012930 -0.028398 -0.082313 7C 2dxy -0.007292 0.075198 -0.064528 -0.032370 0.046969 -0.053443 7C 1f0 -0.002228 0.002838 -0.004095 0.002231 0.002537 0.002887 7C 1f+1 0.002923 0.001205 -0.008574 -0.001073 0.004546 0.003448 7C 1f-1 -0.000119 0.008646 -0.012395 -0.005162 0.010289 0.007166 7C 1f+2 0.000648 -0.001984 0.010428 -0.002451 -0.003958 -0.010537 7C 1f-2 0.001785 -0.004017 -0.002780 -0.001152 0.003000 0.008125 7C 1f+3 0.001187 0.002638 -0.002266 -0.005973 0.002682 -0.003411 7C 1f-3 0.000446 0.006203 -0.006847 -0.003094 0.004603 -0.006039 8C 1s -0.002203 0.003873 0.008659 -0.006584 -0.007263 -0.001340 8C 2s -0.005149 0.010645 0.023681 -0.017902 -0.020863 -0.000579 8C 3s 0.017276 -0.087261 -0.195141 0.142464 0.205651 -0.082504 8C 4s -0.005058 0.379177 0.811095 -0.603517 -0.962565 0.578821 8C 5s -0.537078 -1.550070 -1.049721 0.843281 2.379313 -1.564332 8C 1pz -0.017284 0.015995 0.087955 -0.032184 -0.067883 0.025727 8C 1px -0.004185 0.033269 0.046187 -0.049308 -0.031381 -0.028256 8C 1py 0.015836 -0.063431 -0.151679 0.110551 0.166994 -0.046172 8C 2pz -0.004980 -0.050301 0.041864 0.117597 0.032170 0.035511 8C 2px -0.078753 0.030787 -0.074423 -0.127814 0.113040 -0.217155 8C 2py -0.015733 -0.044078 -0.079991 0.048497 0.125313 -0.029235 8C 3pz 0.033636 -0.021256 -0.810212 0.068682 0.563186 -0.068906 8C 3px 0.675857 0.106743 -0.345950 0.879742 0.164670 0.298795 8C 3py -0.065589 0.466843 1.109542 -0.966857 -1.100359 0.420289 8C 1dz2 -0.000420 0.000237 -0.003121 -0.004164 0.002931 -0.002474 8C 1dxz 0.001279 0.001377 0.001758 0.004868 -0.001914 0.004144 8C 1dyz 0.001841 -0.000264 -0.001700 0.005112 0.002067 0.000036 8C 1dx2y2 0.002601 0.002180 -0.000153 0.004622 -0.001053 0.002661 8C 1dxy 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0.000038 0.000783 -0.000514 -0.001116 0.000394 0.000215 35O 1f+1 0.000470 0.001213 -0.000709 -0.000296 0.000208 -0.001370 35O 1f-1 0.000438 0.000904 -0.000816 -0.000165 0.000174 -0.000554 35O 1f+2 -0.000213 -0.000162 0.000424 0.000143 -0.000570 -0.000089 35O 1f-2 0.000512 -0.000745 0.000481 0.001184 -0.001058 -0.000112 35O 1f+3 0.000434 -0.000098 0.000081 0.000613 -0.000220 -0.000276 35O 1f-3 -0.000026 0.002072 -0.001205 -0.000910 0.001422 -0.001435 168 169 170 171 172 173 0.39777 0.40455 0.41129 0.41185 0.41288 0.41440 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000675 -0.000381 0.000039 -0.000299 0.000096 0.000062 0Cu 2s 0.001317 -0.002568 0.000360 0.000652 -0.000770 0.000280 0Cu 3s -0.006732 -0.009527 0.001129 -0.002842 -0.000051 0.001326 0Cu 4s 0.000912 0.038609 -0.005613 0.000427 0.006494 -0.004216 0Cu 5s 0.043551 -0.983742 0.000881 -0.080945 0.251902 0.033243 0Cu 6s 0.067081 0.626754 0.034431 -0.120773 -0.344633 0.036928 0Cu 1pz 0.003031 0.002426 0.008501 0.009824 0.004654 0.005622 0Cu 1px -0.002564 -0.004174 -0.000456 0.006817 -0.005208 0.004832 0Cu 1py -0.002287 -0.002905 0.011219 -0.009374 0.007700 -0.000491 0Cu 2pz -0.008858 -0.007318 -0.025610 -0.029380 -0.013365 -0.016463 0Cu 2px 0.007033 0.013171 0.001150 -0.019903 0.012860 -0.013447 0Cu 2py 0.006195 0.008682 -0.033466 0.028102 -0.022232 0.001556 0Cu 3pz 0.000122 0.002162 0.006253 0.004542 -0.002922 0.001026 0Cu 3px 0.005286 -0.010297 0.001875 -0.001354 0.025672 -0.007318 0Cu 3py 0.005625 -0.002476 0.004496 -0.006196 -0.001280 -0.001781 0Cu 1dz2 -0.008334 0.003265 -0.004380 0.005895 0.024071 0.002649 0Cu 1dxz -0.008542 0.002894 0.004133 -0.009448 0.001278 -0.006237 0Cu 1dyz -0.003910 -0.001338 0.006867 0.000280 0.003131 0.023172 0Cu 1dx2y2 0.004221 -0.001268 0.008015 -0.006448 0.026634 -0.011396 0Cu 1dxy -0.001012 0.002248 -0.009481 -0.005493 -0.003334 0.008140 0Cu 2dz2 -0.005107 0.001387 -0.002105 0.003946 0.006321 0.001821 0Cu 2dxz -0.007694 0.001130 0.001362 -0.004355 -0.006779 -0.001410 0Cu 2dyz -0.000933 -0.000515 0.003522 -0.000419 0.003128 0.008059 0Cu 2dx2y2 0.002626 -0.001062 0.004649 -0.004968 0.016261 -0.009337 0Cu 2dxy -0.000442 0.001923 -0.004999 -0.001596 -0.004845 0.002782 0Cu 3dz2 0.002844 0.002448 0.005166 -0.005270 0.028983 -0.008764 0Cu 3dxz 0.027006 0.006524 0.000030 -0.007725 0.045195 -0.017946 0Cu 3dyz -0.015471 -0.002240 0.000180 0.002843 -0.018832 0.005148 0Cu 3dx2y2 -0.012266 -0.004178 -0.007486 0.012205 -0.029730 0.027849 0Cu 3dxy -0.005590 -0.005091 -0.002417 0.000051 0.016449 0.003729 0Cu 4pz 0.043151 -0.019004 0.083896 0.132792 0.105892 -0.016293 0Cu 4px -0.116842 0.181130 -0.007025 0.145268 -0.403334 0.109253 0Cu 4py -0.133412 0.065793 0.166651 -0.063074 -0.032818 0.044095 0Cu 4dz2 0.101074 -0.348611 0.021034 -0.039077 -0.531403 -0.217490 0Cu 4dxz 0.149189 -0.606104 0.222260 0.191625 0.366655 0.453810 0Cu 4dyz 0.048597 -0.065527 0.117435 0.172707 -0.121653 -0.280747 0Cu 4dx2y2 0.033291 0.730114 -0.117226 0.182473 -0.682633 0.272595 0Cu 4dxy 0.030759 0.017355 0.238270 -0.106477 -0.239470 -0.096668 0Cu 1f0 -0.000359 0.000183 0.000232 -0.000078 -0.000606 0.000249 0Cu 1f+1 0.000236 0.000052 0.000201 0.000118 0.000021 0.000513 0Cu 1f-1 -0.000498 0.000340 0.000513 0.000243 -0.001092 -0.000350 0Cu 1f+2 -0.000204 0.000138 -0.000231 -0.000374 -0.000355 0.000146 0Cu 1f-2 0.000092 0.000242 0.000249 -0.000169 -0.000656 0.000729 0Cu 1f+3 0.000090 0.000020 -0.000034 0.000261 0.000548 -0.000298 0Cu 1f-3 -0.000397 0.000018 0.000141 -0.000190 -0.000100 -0.000196 1Cu 1s -0.000670 -0.000396 -0.000048 0.000219 0.000200 -0.000029 1Cu 2s 0.001254 -0.002485 -0.000428 -0.000230 -0.000999 0.000576 1Cu 3s -0.006780 -0.009571 -0.001364 0.002508 0.000936 0.000617 1Cu 4s 0.001329 0.038061 0.006652 -0.003242 0.006298 -0.005229 1Cu 5s 0.007112 -1.000724 -0.034420 0.025493 0.270046 0.030445 1Cu 6s 0.008314 0.628069 -0.019708 0.200662 -0.300891 0.038763 1Cu 1pz -0.002202 -0.002045 0.008972 0.010380 -0.001675 -0.006587 1Cu 1px 0.002240 0.004008 -0.000498 0.004838 0.006468 -0.004761 1Cu 1py 0.002166 0.002432 0.011841 -0.007023 -0.009425 0.001048 1Cu 2pz 0.006430 0.006200 -0.027072 -0.031037 0.004498 0.019391 1Cu 2px -0.006003 -0.012715 0.001188 -0.014827 -0.016688 0.013363 1Cu 2py -0.005871 -0.007351 -0.035415 0.021347 0.027597 -0.003308 1Cu 3pz 0.000079 -0.002119 0.006630 0.004143 0.003904 -0.001505 1Cu 3px -0.006220 0.010540 0.002780 0.006055 -0.024602 0.006259 1Cu 3py -0.005382 0.002939 0.005129 -0.006533 -0.001167 0.002816 1Cu 1dz2 -0.007535 0.002969 0.003045 -0.012072 0.021258 0.002394 1Cu 1dxz -0.008090 0.003016 -0.003541 0.008449 0.003878 -0.007500 1Cu 1dyz -0.002733 -0.001341 -0.006714 0.001061 0.002013 0.018832 1Cu 1dx2y2 0.003923 -0.001930 -0.008654 -0.001511 0.027061 -0.011582 1Cu 1dxy -0.002547 0.002402 0.010173 0.006919 -0.003463 0.006243 1Cu 2dz2 -0.004858 0.001157 0.001514 -0.005399 0.004677 0.001294 1Cu 2dxz -0.007312 0.001261 -0.000742 0.005867 -0.005282 -0.002149 1Cu 2dyz -0.000047 -0.000540 -0.003331 0.000361 0.002388 0.005138 1Cu 2dx2y2 0.002625 -0.001353 -0.004880 -0.000122 0.016661 -0.009472 1Cu 2dxy -0.000988 0.002122 0.005549 0.003178 -0.005267 0.001721 1Cu 3dz2 0.004961 0.002638 -0.005183 -0.002621 0.028113 -0.009493 1Cu 3dxz 0.025583 0.005713 -0.001998 -0.006332 0.045829 -0.016564 1Cu 3dyz -0.015424 -0.002208 0.000481 0.003175 -0.021920 0.002636 1Cu 3dx2y2 -0.013167 -0.003720 0.007733 -0.001855 -0.032945 0.027612 1Cu 3dxy -0.006018 -0.006315 0.000476 -0.005222 0.016509 0.001881 1Cu 4pz -0.036536 0.025305 0.093499 0.161722 -0.060214 0.001645 1Cu 4px 0.112698 -0.190342 -0.022952 0.030823 0.422201 -0.103268 1Cu 4py 0.127050 -0.077271 0.173272 -0.077360 0.028395 -0.043363 1Cu 4dz2 0.110763 -0.327421 -0.006338 0.168900 -0.524339 -0.213221 1Cu 4dxz 0.216701 -0.578869 -0.253350 -0.237930 0.306325 0.475776 1Cu 4dyz 0.031387 -0.080179 -0.116099 -0.149478 -0.202748 -0.246476 1Cu 4dx2y2 -0.038313 0.689488 0.160342 0.021519 -0.693847 0.261003 1Cu 4dxy 0.010468 0.006921 -0.230220 0.165400 -0.228273 -0.101590 1Cu 1f0 0.000363 -0.000176 0.000206 -0.000235 0.000584 -0.000237 1Cu 1f+1 -0.000248 -0.000055 0.000203 0.000069 0.000008 -0.000533 1Cu 1f-1 0.000503 -0.000326 0.000431 -0.000023 0.001138 0.000376 1Cu 1f+2 0.000192 -0.000160 -0.000224 -0.000427 0.000237 -0.000086 1Cu 1f-2 -0.000106 -0.000233 0.000216 -0.000369 0.000591 -0.000700 1Cu 1f+3 -0.000096 -0.000023 -0.000020 0.000398 -0.000455 0.000277 1Cu 1f-3 0.000386 -0.000013 0.000144 -0.000178 0.000020 0.000234 2C 1s -0.003802 0.007631 -0.039373 -0.013866 -0.006072 -0.027624 2C 2s -0.002149 0.016153 -0.081058 -0.027011 -0.013949 -0.058425 2C 3s -0.227668 -0.001371 -0.129926 -0.095323 0.056508 -0.013391 2C 4s 1.582257 -0.283289 2.488219 1.190731 -0.081867 1.242402 2C 5s -4.356904 0.017188 -8.307482 -3.944992 -1.538865 -5.739115 2C 1pz -0.139744 -0.020389 0.039836 0.005955 0.037665 0.082741 2C 1px -0.030161 -0.013808 0.011924 -0.000735 0.024788 0.034775 2C 1py -0.068252 -0.001476 0.020279 -0.030190 0.027028 0.019009 2C 2pz -0.092307 0.040935 -0.015317 0.076721 -0.082580 -0.016644 2C 2px -0.014665 -0.034674 0.010522 -0.003080 0.089727 0.062491 2C 2py 0.042553 0.008153 -0.017376 -0.115349 -0.048093 -0.148552 2C 3pz 1.001318 0.107162 -0.283938 -0.130140 -0.580807 -0.833075 2C 3px 0.045178 0.316777 -0.054049 0.060671 -0.479234 -0.257564 2C 3py 0.466614 -0.712037 -0.244278 0.225153 -0.497458 -0.338118 2C 1dz2 0.001247 -0.002910 -0.000246 0.003191 -0.002659 -0.000718 2C 1dxz 0.001244 -0.002852 -0.000536 0.000956 0.000777 0.000050 2C 1dyz 0.003253 0.002685 0.001011 -0.000532 -0.001911 -0.003349 2C 1dx2y2 0.000394 -0.002455 -0.000088 0.000576 0.000378 0.000056 2C 1dxy 0.001447 -0.000757 -0.000181 -0.001468 0.001054 -0.001103 2C 2dz2 0.100495 -0.037656 -0.048519 0.013410 -0.082221 -0.089206 2C 2dxz 0.073234 -0.054096 -0.011079 -0.009979 0.003934 -0.050517 2C 2dyz 0.135271 0.092027 -0.066070 0.003288 -0.061535 -0.110362 2C 2dx2y2 -0.047534 -0.040001 0.005104 -0.009075 0.019542 0.033242 2C 2dxy 0.035548 0.014319 -0.015947 -0.008464 0.008425 -0.024800 2C 1f0 0.006243 -0.001433 0.005337 0.002430 -0.002189 0.000729 2C 1f+1 0.003531 0.003545 -0.001972 0.001313 -0.000565 -0.003429 2C 1f-1 0.022230 0.000131 0.012076 0.007592 -0.008097 -0.001025 2C 1f+2 -0.007787 -0.004572 -0.002190 -0.004153 0.002160 -0.000034 2C 1f-2 0.016808 -0.004514 0.020269 0.007632 -0.000869 0.007825 2C 1f+3 -0.005477 0.002165 -0.017312 -0.007893 0.000056 -0.011080 2C 1f-3 0.007416 0.001109 0.014980 0.008323 0.000753 0.009687 3C 1s 0.010148 0.005281 0.013487 -0.039463 -0.001891 0.018832 3C 2s 0.017722 0.011671 0.026341 -0.081751 -0.000856 0.039731 3C 3s 0.149465 -0.025989 0.088212 -0.110405 -0.135351 0.005740 3C 4s -1.355082 -0.039080 -1.126714 2.361813 0.924593 -0.823258 3C 5s 3.367932 -0.602200 3.840724 -8.047755 -1.647170 4.383055 3C 1pz 0.034693 -0.012061 0.023813 0.021882 -0.016074 -0.010243 3C 1px 0.002353 0.002477 0.019814 0.010142 -0.070014 0.008281 3C 1py -0.036199 0.037636 0.008290 -0.055287 0.100441 0.054377 3C 2pz 0.046644 -0.014802 0.096571 -0.030516 0.162156 0.086308 3C 2px -0.107350 0.068832 0.089904 -0.032466 -0.206781 0.146727 3C 2py 0.028984 -0.002200 0.071088 0.000383 0.082668 -0.033366 3C 3pz -0.347119 -0.650946 -0.130674 -0.258958 0.303505 0.163620 3C 3px -0.091696 -0.207858 -0.111278 -0.130411 0.537211 -0.034463 3C 3py 0.637098 -0.328861 -0.166405 0.425265 -0.827458 -0.830236 3C 1dz2 0.002124 0.002540 0.001138 0.000276 0.001289 -0.000541 3C 1dxz -0.002177 0.002891 0.000642 -0.000030 -0.003045 0.001939 3C 1dyz -0.000293 -0.002366 -0.000662 -0.000670 -0.004383 -0.002192 3C 1dx2y2 0.000166 0.002881 0.003085 0.000510 -0.003754 0.000920 3C 1dxy 0.001674 -0.000722 0.000065 0.000042 -0.000329 -0.001854 3C 2dz2 0.004628 0.042297 -0.005088 0.028640 -0.042277 -0.011773 3C 2dxz -0.020720 0.026348 -0.004382 -0.018534 0.039351 0.028640 3C 2dyz 0.043646 -0.102043 0.004562 0.070075 -0.079986 -0.076920 3C 2dx2y2 0.035729 0.036181 0.004876 0.045452 -0.100048 -0.041999 3C 2dxy 0.046206 -0.032024 -0.005933 0.046002 -0.036180 -0.064799 3C 1f0 0.006573 -0.001580 -0.000243 -0.000443 -0.005379 -0.003810 3C 1f+1 -0.010643 0.002356 -0.009893 0.019643 0.002275 -0.007749 3C 1f-1 -0.004431 -0.002627 -0.002224 0.009378 0.002518 -0.002774 3C 1f+2 0.014545 -0.000060 0.009275 -0.019533 -0.015734 0.004785 3C 1f-2 0.005860 -0.005882 0.002755 0.000572 -0.002546 -0.003264 3C 1f+3 -0.008141 0.001125 -0.007108 0.010324 0.013047 -0.002290 3C 1f-3 -0.000010 -0.003499 0.000089 0.005224 -0.000478 -0.003629 4C 1s -0.019205 -0.000344 -0.011810 -0.005525 0.007365 -0.007051 4C 2s -0.042888 -0.002212 -0.024494 -0.011846 0.017767 -0.014866 4C 3s 0.094022 0.044835 -0.047521 0.029540 -0.131657 0.004691 4C 4s 0.317560 -0.208727 0.886276 0.055773 0.431461 0.203823 4C 5s -0.788063 0.787647 2.245373 0.691738 2.247685 2.315834 4C 1pz -0.118768 0.034491 0.123423 0.033527 0.057204 0.161840 4C 1px -0.012926 0.019182 0.021676 -0.010576 0.041078 0.003602 4C 1py -0.066169 -0.116501 0.090303 0.001917 0.000213 0.111149 4C 2pz 0.075861 0.230596 0.252843 0.040942 0.086343 0.052827 4C 2px 0.088018 0.099648 0.030576 -0.018061 0.188549 -0.000535 4C 2py 0.130184 -0.365989 0.166129 0.041936 0.000541 0.058035 4C 3pz 0.119436 -1.118806 -0.525807 -0.197454 -0.926563 -1.174013 4C 3px 0.206982 -0.587672 -0.234459 -0.016488 -0.018035 -0.050005 4C 3py 0.005162 0.903665 -0.356260 -0.223435 -0.189330 -0.737685 4C 1dz2 -0.002698 0.001300 0.009656 -0.000653 0.002104 0.005784 4C 1dxz -0.005019 0.003393 0.006566 0.004244 -0.004102 0.006900 4C 1dyz -0.003961 -0.003949 0.009700 0.003715 -0.000859 0.004973 4C 1dx2y2 0.004547 0.002622 -0.009093 -0.006193 0.001721 -0.010235 4C 1dxy 0.000184 0.001952 -0.001200 0.000822 -0.001816 -0.001807 4C 2dz2 -0.153807 0.032204 -0.009308 -0.047518 0.018153 0.073206 4C 2dxz -0.054801 0.005808 -0.015234 -0.011196 0.046926 0.070286 4C 2dyz -0.148030 -0.078398 -0.003074 -0.032150 0.104019 0.085234 4C 2dx2y2 0.096749 0.062162 0.039183 -0.020774 0.035895 -0.106443 4C 2dxy 0.000515 0.001369 0.017467 -0.013485 0.048112 0.007803 4C 1f0 -0.000120 0.005144 -0.002269 0.001258 -0.003919 0.000692 4C 1f+1 -0.001837 0.001193 -0.006333 0.001650 -0.007149 0.001973 4C 1f-1 0.011746 0.003102 0.000456 0.003460 -0.007432 -0.005822 4C 1f+2 -0.003426 0.002891 0.004833 -0.002557 0.008508 -0.000295 4C 1f-2 0.004274 0.004671 -0.000156 0.001511 -0.001209 -0.000982 4C 1f+3 0.001852 -0.002636 0.001487 0.000436 -0.001782 -0.000409 4C 1f-3 -0.005720 0.001885 -0.006291 0.000576 -0.009087 0.002409 5C 1s 0.016520 -0.003083 0.003647 -0.009779 -0.006193 0.005722 5C 2s 0.036404 -0.008233 0.007660 -0.020094 -0.013224 0.011775 5C 3s -0.086994 0.068685 -0.013459 -0.050542 -0.002091 0.037759 5C 4s -0.236634 -0.229685 -0.073865 0.809943 0.397466 -0.438389 5C 5s 0.824691 0.409779 -0.956103 2.457606 -1.318432 -2.123622 5C 1pz 0.001819 -0.111672 0.000532 0.086621 -0.024898 -0.088927 5C 1px -0.038658 -0.018095 0.011378 0.046962 -0.087207 -0.038016 5C 1py -0.016047 -0.024139 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-0.000164 -0.006653 0.003369 -0.008876 -0.013185 -0.008804 31O 3s -0.005486 0.005798 -0.003048 0.002726 0.018627 0.009528 31O 4s 0.042308 0.038061 -0.031012 0.084004 0.072579 0.054018 31O 5s -0.002667 0.215907 0.014982 0.313004 -0.252183 0.007000 31O 1pz -0.011255 0.018134 -0.015745 0.035266 -0.014231 0.007360 31O 1px -0.021255 -0.004400 0.038515 -0.083403 -0.058633 -0.045911 31O 1py 0.012645 0.003835 0.002550 -0.002148 0.038481 -0.027391 31O 2pz -0.005893 0.016717 -0.021144 0.068796 -0.047739 0.013015 31O 2px -0.027687 -0.008543 0.042274 -0.107234 -0.049377 -0.052848 31O 2py 0.007967 -0.025718 0.004462 -0.029510 0.065579 -0.036284 31O 3pz 0.017774 0.032402 0.015441 0.052828 0.176027 0.074918 31O 3px -0.017796 -0.119066 0.039658 -0.288459 0.052498 -0.165977 31O 3py -0.028271 0.198364 0.024500 -0.079807 0.010220 -0.106192 31O 1dz2 -0.000473 0.002671 -0.000232 0.001039 0.000055 0.000796 31O 1dxz 0.001034 -0.002204 0.000599 0.002002 0.002236 0.000926 31O 1dyz -0.000557 -0.001205 0.000571 -0.000772 -0.001695 -0.000534 31O 1dx2y2 -0.001073 -0.000584 0.000433 -0.003565 -0.002362 -0.002823 31O 1dxy -0.001515 -0.001530 0.000825 -0.002513 0.000895 -0.001104 31O 2dz2 0.003340 -0.006488 -0.001737 0.003798 0.007931 -0.001932 31O 2dxz 0.002487 -0.008973 -0.000702 0.002119 0.005971 -0.002455 31O 2dyz -0.002666 0.003369 0.001123 -0.010678 -0.009458 0.001879 31O 2dx2y2 -0.009269 -0.005594 0.006390 -0.016367 -0.013227 -0.009374 31O 2dxy -0.002473 -0.003686 0.001904 0.003827 -0.008595 0.002371 31O 1f0 0.000587 -0.000436 -0.000184 0.000404 0.000377 -0.000478 31O 1f+1 -0.000240 0.000338 -0.000113 -0.000414 -0.000323 0.000060 31O 1f-1 -0.000179 0.000611 -0.000571 -0.000289 -0.000948 0.000052 31O 1f+2 -0.000156 0.000113 0.000078 0.000165 -0.001260 0.000001 31O 1f-2 -0.000038 0.000484 -0.000228 0.001428 0.000132 0.000714 31O 1f+3 -0.000307 -0.000660 0.000442 -0.001233 -0.000365 -0.000734 31O 1f-3 -0.000535 0.000115 0.000192 0.000305 -0.000977 0.000382 32O 1s 0.005275 0.005529 0.002636 -0.002439 0.005543 -0.004243 32O 2s 0.011443 0.013255 0.006078 -0.005208 0.011179 -0.009232 32O 3s 0.010660 -0.016050 -0.003526 -0.005355 0.028191 -0.006690 32O 4s -0.161600 -0.055955 -0.055854 0.083960 -0.254398 0.133612 32O 5s -0.050520 -0.312806 -0.018695 -0.043501 0.140403 -0.013530 32O 1pz 0.010120 -0.008642 -0.007683 -0.023751 0.015003 0.080031 32O 1px 0.009593 0.007644 0.003682 -0.008990 0.000401 0.026376 32O 1py -0.042180 0.001465 -0.025251 0.017960 -0.084071 0.029279 32O 2pz 0.021936 -0.027085 -0.008013 -0.037600 0.043109 0.181412 32O 2px 0.016564 0.037643 0.015516 -0.010193 -0.027509 0.067169 32O 2py -0.105915 0.002432 -0.030062 0.030583 -0.203063 0.069620 32O 3pz -0.057412 0.022454 -0.082396 -0.004485 -0.085098 0.322984 32O 3px 0.270293 -0.180040 -0.074284 -0.142973 0.575081 -0.067315 32O 3py -0.048945 -0.108421 -0.032959 0.072415 0.077880 -0.006153 32O 1dz2 0.003475 0.001074 0.000369 -0.001224 0.003799 -0.005534 32O 1dxz 0.003195 0.000372 -0.000001 -0.000560 0.004709 0.002343 32O 1dyz -0.000085 0.000646 0.000377 0.000381 -0.001140 -0.007930 32O 1dx2y2 -0.000100 -0.000215 0.000046 0.000361 -0.000564 0.001857 32O 1dxy -0.002867 -0.000097 0.000978 0.000700 -0.004746 -0.001283 32O 2dz2 -0.001056 -0.002591 0.000042 -0.002209 -0.007025 0.019734 32O 2dxz -0.003663 0.004309 0.001183 0.006996 -0.009895 -0.020041 32O 2dyz -0.000782 -0.004392 -0.004940 -0.004014 0.003963 0.017072 32O 2dx2y2 0.001921 -0.006654 -0.000594 0.001047 -0.003870 -0.006565 32O 2dxy 0.010471 0.005602 0.002129 -0.002927 0.005016 0.003172 32O 1f0 -0.001554 -0.000704 -0.000284 0.000204 -0.001360 0.001680 32O 1f+1 0.001180 0.000221 0.000044 -0.000532 0.001040 0.000978 32O 1f-1 -0.001976 -0.001260 -0.000576 0.000390 -0.002354 0.002871 32O 1f+2 0.001096 0.000455 0.000033 -0.000344 0.001099 -0.000689 32O 1f-2 -0.001510 -0.000297 -0.000037 0.000760 -0.001728 -0.001851 32O 1f+3 0.000181 0.000265 0.000335 -0.000254 0.000425 0.000182 32O 1f-3 0.000848 0.000216 0.000106 -0.000636 0.001573 0.000739 33O 1s -0.004132 -0.003058 -0.004192 -0.001110 0.000530 0.009777 33O 2s -0.010303 -0.007102 -0.009466 -0.002486 0.000768 0.023153 33O 3s 0.021658 0.006446 -0.001566 -0.000421 0.007921 -0.025572 33O 4s -0.005660 0.043788 0.113875 0.038415 -0.035542 -0.167879 33O 5s 0.180318 0.103658 0.228084 -0.054797 0.041164 0.431181 33O 1pz 0.005315 -0.022000 0.002694 0.001866 0.063794 -0.012624 33O 1px -0.001668 0.000042 -0.098393 -0.040386 0.000620 0.077596 33O 1py -0.015319 0.000786 -0.021594 -0.001263 -0.019893 0.054995 33O 2pz -0.000141 -0.005006 0.022396 0.001466 0.081709 0.005033 33O 2px 0.019340 0.003436 -0.131440 -0.046682 0.013813 0.070991 33O 2py -0.024857 -0.003814 -0.013834 -0.001200 -0.015539 0.067277 33O 3pz -0.071159 -0.243914 0.213139 0.051437 -0.127159 0.009557 33O 3px -0.146982 -0.005236 -0.285506 -0.007581 -0.004040 -0.071323 33O 3py -0.007798 -0.026794 -0.014003 -0.007627 -0.093225 -0.008351 33O 1dz2 0.002259 -0.000613 0.002338 -0.000052 0.001179 -0.002757 33O 1dxz -0.001488 0.000275 0.002762 0.000447 0.000708 -0.001719 33O 1dyz 0.000433 0.002325 0.002212 0.000961 -0.000665 -0.001511 33O 1dx2y2 -0.001980 0.000793 -0.003125 0.000356 0.000583 0.002299 33O 1dxy -0.001484 -0.002913 -0.000477 -0.000562 0.000360 0.000012 33O 2dz2 -0.000082 0.009208 0.015596 0.004518 0.000017 -0.009758 33O 2dxz -0.003001 0.008318 -0.007247 0.001861 0.012119 -0.016811 33O 2dyz 0.003480 0.002292 0.011568 0.002959 -0.012230 -0.001057 33O 2dx2y2 -0.000065 0.008122 -0.008429 -0.003430 -0.004124 0.014571 33O 2dxy -0.001109 -0.002674 -0.007200 -0.002930 -0.000757 0.003709 33O 1f0 0.000133 0.000701 -0.000110 0.000581 0.000492 -0.000704 33O 1f+1 -0.000628 -0.000298 -0.001403 -0.000280 0.000346 0.000415 33O 1f-1 0.000441 -0.000364 -0.000396 -0.000364 -0.000366 0.000072 33O 1f+2 0.000119 0.000203 0.000952 0.000372 -0.000870 0.000692 33O 1f-2 -0.000693 0.000243 -0.001368 0.000187 -0.000143 0.000643 33O 1f+3 -0.000120 0.000202 -0.000461 -0.000190 -0.000523 0.000715 33O 1f-3 -0.000259 0.000194 -0.000697 -0.000010 -0.000213 0.000166 34O 1s -0.002843 -0.003627 0.000114 -0.003541 -0.004784 -0.005809 34O 2s -0.006495 -0.008494 0.000291 -0.007964 -0.011684 -0.013584 34O 3s 0.002731 0.007787 -0.000287 -0.002637 0.018701 0.011842 34O 4s 0.087578 0.051206 -0.004992 0.094685 0.067639 0.106306 34O 5s -0.331220 0.225771 -0.085917 0.411077 -0.446035 -0.257259 34O 1pz -0.001063 -0.005164 0.011871 -0.037791 0.025836 -0.028597 34O 1px 0.060022 -0.009741 -0.020887 0.060737 0.097536 0.026263 34O 1py 0.009793 0.013969 -0.020629 0.041272 0.032400 0.026651 34O 2pz 0.011020 -0.016056 0.014907 -0.036635 0.034592 -0.038736 34O 2px 0.061788 0.000701 -0.025077 0.107320 0.071735 0.018008 34O 2py 0.009851 -0.006719 -0.026485 0.033971 0.046538 0.035515 34O 3pz -0.102741 0.041487 -0.005116 -0.064088 -0.011301 0.028284 34O 3px -0.096012 -0.013543 -0.024072 0.352148 -0.001649 0.026687 34O 3py 0.007839 0.218118 0.058710 -0.020057 -0.038929 -0.070656 34O 1dz2 -0.000024 -0.000724 0.000730 0.000806 0.000498 0.000122 34O 1dxz 0.000466 0.002713 -0.001163 0.001896 0.003324 0.002038 34O 1dyz -0.000631 -0.000624 0.000840 -0.001354 -0.001530 -0.000522 34O 1dx2y2 -0.001260 0.000498 0.000430 -0.004148 -0.000699 -0.002097 34O 1dxy 0.001739 0.000170 0.000260 -0.001951 -0.001664 -0.000338 34O 2dz2 0.010908 -0.015628 0.002115 -0.007431 0.015257 0.000540 34O 2dxz 0.001103 0.001205 -0.005872 0.010466 0.007093 0.006152 34O 2dyz 0.005394 0.000055 0.001242 -0.005973 0.004354 -0.003171 34O 2dx2y2 -0.016663 -0.004503 0.003012 0.002078 -0.013355 -0.007930 34O 2dxy 0.005608 -0.000397 0.006243 -0.021829 0.002834 -0.005189 34O 1f0 0.000174 0.000464 -0.000225 -0.000032 -0.000436 -0.000023 34O 1f+1 0.000688 -0.000533 0.000123 -0.000836 0.000395 -0.000358 34O 1f-1 0.000041 0.000349 -0.000514 0.000560 0.000332 0.000251 34O 1f+2 0.000445 -0.000110 -0.000046 0.001193 0.000351 0.000195 34O 1f-2 0.000477 0.000315 -0.000241 0.000186 -0.000263 -0.000027 34O 1f+3 0.000870 0.000192 -0.000444 -0.000977 0.001203 0.000240 34O 1f-3 -0.000204 0.000469 -0.000228 0.001582 0.000653 0.000304 35O 1s -0.002399 -0.003714 -0.004627 -0.000375 0.000578 0.005045 35O 2s -0.006141 -0.008900 -0.010939 -0.000743 0.001125 0.012187 35O 3s 0.018025 0.011390 0.006981 -0.002967 0.007175 -0.016565 35O 4s -0.023985 0.040590 0.085603 0.024094 -0.024490 -0.078309 35O 5s -0.191816 0.183052 0.413344 0.135405 -0.434049 0.254474 35O 1pz -0.021998 0.006497 -0.050423 -0.024502 -0.018487 0.045641 35O 1px 0.003169 0.012591 0.075232 0.019069 0.004331 -0.068692 35O 1py -0.014454 0.000761 0.015105 0.003237 -0.027041 -0.005053 35O 2pz -0.036488 0.036917 -0.041181 -0.027683 -0.033130 0.058627 35O 2px -0.039850 0.029864 0.115274 0.033141 -0.031990 -0.059997 35O 2py -0.038806 -0.005652 0.045625 0.009025 -0.038226 -0.002238 35O 3pz -0.037420 -0.282083 -0.088180 0.033294 0.047422 -0.060820 35O 3px -0.100678 -0.041082 0.286810 0.086803 -0.338480 -0.068490 35O 3py -0.057401 -0.000847 0.035171 0.046392 -0.271149 0.047920 35O 1dz2 -0.001117 0.000067 0.002899 0.000799 -0.000022 -0.002323 35O 1dxz 0.002813 -0.000176 0.002306 0.000120 -0.001320 -0.002497 35O 1dyz 0.001124 -0.000253 0.002269 0.000702 -0.000721 -0.002223 35O 1dx2y2 -0.000594 -0.001875 -0.003186 -0.000685 0.000852 0.002865 35O 1dxy 0.001669 0.002460 -0.000901 0.000735 0.001259 -0.001270 35O 2dz2 0.007196 0.012558 0.001416 -0.000362 0.014043 -0.007920 35O 2dxz -0.000567 0.000867 0.018702 0.006159 -0.000511 -0.010879 35O 2dyz 0.005469 -0.007887 0.012308 0.003603 0.001960 -0.004210 35O 2dx2y2 -0.007393 0.004133 -0.007222 -0.001297 -0.014263 0.016220 35O 2dxy -0.004536 0.003339 0.008888 0.007747 -0.016313 0.006110 35O 1f0 -0.000415 -0.000172 -0.000938 -0.000081 0.000219 0.000603 35O 1f+1 0.000687 0.000176 -0.000516 -0.000015 0.001999 -0.000621 35O 1f-1 0.000403 -0.000122 -0.001365 -0.000271 0.000656 0.000135 35O 1f+2 -0.000080 0.000679 0.000983 0.000609 -0.000012 -0.000657 35O 1f-2 0.000527 -0.000093 0.000713 0.000304 -0.000327 -0.000626 35O 1f+3 0.000400 -0.000715 0.000707 -0.000260 0.000400 -0.000521 35O 1f-3 0.000373 -0.000294 -0.000796 -0.000405 0.001959 -0.000113 174 175 176 177 178 179 0.41802 0.42719 0.42869 0.43888 0.44227 0.44541 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000094 0.001568 0.000189 -0.001254 -0.000220 -0.000339 0Cu 2s -0.001942 -0.005131 -0.006228 0.001618 0.001481 0.001115 0Cu 3s -0.002039 0.012030 -0.008233 -0.013884 -0.000374 -0.002591 0Cu 4s 0.024101 0.020436 0.067933 0.014129 -0.011698 -0.004690 0Cu 5s -0.304543 -0.040988 -1.825889 0.290516 0.269972 0.054121 0Cu 6s -0.391539 -0.277516 0.464545 -0.565650 -0.075321 0.110997 0Cu 1pz -0.003809 -0.000026 0.000709 0.001793 -0.003147 -0.007419 0Cu 1px 0.006671 0.002891 0.004751 0.000833 -0.000208 -0.002898 0Cu 1py -0.000189 0.001655 -0.020358 -0.011169 0.002628 -0.002404 0Cu 2pz 0.010801 0.000265 -0.002500 -0.005369 0.009388 0.019974 0Cu 2px -0.018985 -0.008971 -0.011191 -0.002144 0.000557 0.007966 0Cu 2py 0.000424 -0.004579 0.058718 0.029915 -0.007549 0.007056 0Cu 3pz 0.003631 -0.001894 0.004504 0.002170 -0.002079 0.015980 0Cu 3px -0.005889 0.005399 -0.028842 -0.003640 0.000468 0.004745 0Cu 3py 0.001544 -0.002448 0.007393 0.026520 -0.001371 -0.001071 0Cu 1dz2 0.003284 0.020877 0.008973 0.011727 -0.003755 -0.005852 0Cu 1dxz 0.008056 0.004932 0.006008 -0.004988 -0.005915 0.005437 0Cu 1dyz -0.001794 0.025211 0.000626 -0.009335 0.013941 -0.004857 0Cu 1dx2y2 -0.011080 0.010608 -0.003008 -0.017211 -0.003211 -0.007314 0Cu 1dxy -0.006160 0.008332 0.012537 0.020697 0.002681 0.018539 0Cu 2dz2 0.002956 0.008957 0.000944 0.009857 0.001651 -0.003661 0Cu 2dxz 0.005074 0.002285 0.001245 -0.000884 -0.000337 0.005681 0Cu 2dyz 0.000148 0.016552 -0.001088 -0.005378 0.006204 -0.002615 0Cu 2dx2y2 -0.007033 0.006182 0.000286 -0.015476 -0.000785 -0.004262 0Cu 2dxy -0.004063 0.004423 0.014014 0.010792 0.001491 0.013211 0Cu 3dz2 -0.019644 0.006469 0.022839 -0.034914 -0.040601 0.011897 0Cu 3dxz -0.021823 -0.004360 0.022890 -0.012108 -0.009943 -0.029327 0Cu 3dyz -0.007745 -0.021864 -0.001593 0.007817 -0.043628 0.000314 0Cu 3dx2y2 0.033469 -0.005344 -0.031319 0.058988 -0.002210 0.004463 0Cu 3dxy 0.016610 0.000360 -0.059411 -0.009528 -0.016427 -0.035344 0Cu 4pz -0.078757 0.014996 -0.136480 -0.023865 0.035541 -0.179761 0Cu 4px 0.160605 -0.059651 0.647233 -0.043634 -0.039260 -0.066597 0Cu 4py -0.020345 0.029819 -0.084015 -0.349601 0.011040 0.045030 0Cu 4dz2 -0.089983 -0.347672 -0.925244 -0.590578 0.061607 -0.260601 0Cu 4dxz -0.249312 0.016295 -1.191638 -0.757969 -0.015661 0.221464 0Cu 4dyz -0.008350 -0.210709 -0.391573 -0.203906 -1.086210 -0.323606 0Cu 4dx2y2 0.259718 -0.101022 1.583155 1.109255 -0.362214 0.086568 0Cu 4dxy 0.211419 -0.087774 0.276402 0.506841 -0.472300 -0.143011 0Cu 1f0 -0.000041 0.000186 0.001032 0.000569 -0.000679 0.000211 0Cu 1f+1 -0.000081 -0.000239 -0.000034 -0.000249 0.000186 0.000397 0Cu 1f-1 0.000056 0.000068 0.000820 0.000428 -0.000412 0.000473 0Cu 1f+2 -0.000035 0.000252 0.000341 -0.000055 -0.000255 -0.000570 0Cu 1f-2 -0.000099 -0.000536 0.000813 0.000486 0.000766 -0.000211 0Cu 1f+3 0.000052 0.000327 -0.000510 -0.000707 -0.000131 0.000159 0Cu 1f-3 0.000009 0.000506 -0.000563 0.000140 -0.000558 0.000172 1Cu 1s -0.000205 -0.001626 0.000176 0.001204 -0.000365 0.000334 1Cu 2s -0.000968 0.005629 -0.006270 -0.001975 0.001932 -0.001026 1Cu 3s -0.004325 -0.011957 -0.008465 0.012615 -0.001528 0.002686 1Cu 4s 0.020428 -0.025137 0.069056 -0.008590 -0.013426 0.003842 1Cu 5s -0.234584 0.198296 -1.795343 -0.462975 0.286581 -0.050553 1Cu 6s -0.383716 0.234238 0.398558 0.626898 -0.071404 -0.095593 1Cu 1pz 0.003074 0.000449 -0.000831 0.002183 0.002954 -0.009467 1Cu 1px -0.004546 0.003525 -0.005169 0.000492 0.000746 -0.003465 1Cu 1py 0.000603 -0.000431 0.021085 -0.009916 -0.002509 -0.002801 1Cu 2pz -0.008749 -0.001159 0.002892 -0.006479 -0.008896 0.025967 1Cu 2px 0.012902 -0.010542 0.012393 -0.001463 -0.002134 0.009619 1Cu 2py -0.001580 0.001445 -0.060946 0.026456 0.007252 0.008255 1Cu 3pz -0.002788 -0.001609 -0.004824 0.001737 0.002646 0.016673 1Cu 3px 0.004563 0.002327 0.029451 -0.000320 -0.000515 0.005005 1Cu 3py -0.002243 -0.001741 -0.007453 0.025157 0.000977 -0.001306 1Cu 1dz2 0.002850 -0.019993 0.007691 -0.011183 -0.005286 0.005515 1Cu 1dxz 0.006439 -0.005705 0.004901 0.005537 -0.006035 -0.004571 1Cu 1dyz -0.001225 -0.021417 -0.003569 0.008838 0.012260 0.004288 1Cu 1dx2y2 -0.008794 -0.008934 -0.006549 0.015301 -0.003343 0.007257 1Cu 1dxy -0.004819 -0.008342 0.014120 -0.018466 0.001620 -0.018181 1Cu 2dz2 0.002736 -0.007675 0.000650 -0.009675 0.000812 0.003558 1Cu 2dxz 0.004345 -0.002516 0.000917 0.001147 -0.000204 -0.005450 1Cu 2dyz 0.000667 -0.013019 -0.003661 0.004965 0.004958 0.002323 1Cu 2dx2y2 -0.005910 -0.005406 -0.002012 0.014450 -0.000990 0.004102 1Cu 2dxy -0.003480 -0.004831 0.014795 -0.008860 0.000657 -0.012934 1Cu 3dz2 -0.018806 -0.007381 0.018984 0.036473 -0.040646 -0.012783 1Cu 3dxz -0.021872 0.002298 0.021048 0.012121 -0.010540 0.031570 1Cu 3dyz -0.007811 0.022701 0.000381 -0.007647 -0.044535 -0.000003 1Cu 3dx2y2 0.032842 0.008549 -0.025186 -0.060390 -0.002172 -0.003933 1Cu 3dxy 0.017681 0.007125 -0.062326 0.005557 -0.015520 0.036401 1Cu 4pz 0.061311 0.007283 0.135215 -0.009916 -0.041976 -0.206463 1Cu 4px -0.112060 0.007681 -0.653338 -0.112795 0.046826 -0.074868 1Cu 4py 0.036413 0.020930 0.096732 -0.341457 -0.006900 0.044606 1Cu 4dz2 -0.141189 0.421686 -0.948215 0.513136 0.062035 0.307353 1Cu 4dxz -0.305230 0.089864 -1.243012 0.638539 -0.015192 -0.274200 1Cu 4dyz -0.029449 0.248201 -0.422867 0.189813 -1.080947 0.364179 1Cu 4dx2y2 0.346334 -0.056146 1.673383 -0.931879 -0.350250 -0.100528 1Cu 4dxy 0.231118 0.061706 0.328792 -0.486618 -0.471928 0.146551 1Cu 1f0 -0.000014 0.000301 -0.001063 0.000527 0.000678 0.000164 1Cu 1f+1 0.000129 -0.000227 0.000005 -0.000231 -0.000180 0.000369 1Cu 1f-1 -0.000057 0.000152 -0.000853 0.000350 0.000424 0.000558 1Cu 1f+2 0.000064 0.000300 -0.000356 -0.000042 0.000261 -0.000639 1Cu 1f-2 0.000124 -0.000455 -0.000897 0.000437 -0.000776 -0.000186 1Cu 1f+3 0.000013 0.000269 0.000562 -0.000678 0.000162 0.000182 1Cu 1f-3 0.000025 0.000466 0.000619 0.000170 0.000587 0.000140 2C 1s -0.029565 0.002543 0.001348 -0.001616 0.003291 0.016625 2C 2s -0.059994 0.005133 0.002850 -0.004166 0.006709 0.034309 2C 3s -0.143207 0.013914 -0.010212 0.033145 0.020429 0.070753 2C 4s 2.185613 -0.196440 0.049982 -0.143166 -0.161258 -1.052395 2C 5s -8.072728 0.502533 -1.921939 0.611535 2.082351 4.050091 2C 1pz -0.004470 0.022376 -0.000747 0.044178 0.041391 0.032988 2C 1px -0.015690 -0.072486 -0.036343 -0.043849 0.000194 -0.019841 2C 1py 0.023532 -0.010703 0.047952 0.004130 0.088378 0.138682 2C 2pz -0.018201 0.123894 0.067479 0.072858 0.088872 0.061395 2C 2px -0.057969 -0.378699 -0.145149 -0.232391 -0.007343 -0.091087 2C 2py 0.093446 -0.058523 0.230033 -0.041450 0.306283 0.505597 2C 3pz -0.347016 -0.157077 -0.980442 -0.151110 0.675967 0.797828 2C 3px -0.042760 0.339137 -0.009830 0.056131 0.146928 0.312743 2C 3py -0.420544 0.004706 -0.275298 0.350773 0.084737 -0.581646 2C 1dz2 -0.000771 0.001740 -0.000612 0.000384 -0.004267 -0.006580 2C 1dxz -0.001381 -0.004034 -0.003234 0.000553 -0.002390 -0.003844 2C 1dyz 0.002839 0.001397 0.002335 -0.002407 -0.000790 -0.000849 2C 1dx2y2 0.000644 0.001547 0.001744 0.001502 0.000746 0.000506 2C 1dxy 0.000893 -0.005539 0.000561 -0.001399 0.001114 0.001393 2C 2dz2 -0.010946 0.008423 0.064578 0.026013 -0.005483 -0.014143 2C 2dxz 0.003490 -0.001677 0.017483 0.005394 0.012235 0.001966 2C 2dyz -0.004344 -0.006396 -0.010557 -0.070956 -0.031891 -0.003298 2C 2dx2y2 -0.000635 -0.014195 -0.003636 0.025913 -0.010389 -0.004132 2C 2dxy 0.006396 0.015328 -0.010888 -0.001886 -0.017866 0.001961 2C 1f0 0.004984 -0.006596 0.001348 -0.002496 0.001603 -0.001782 2C 1f+1 -0.000701 0.004671 -0.000205 -0.000785 -0.002210 -0.003538 2C 1f-1 0.015406 0.002191 0.004263 -0.000852 -0.002635 -0.005927 2C 1f+2 -0.002864 0.004297 0.002638 0.005082 0.005030 0.007687 2C 1f-2 0.018022 -0.003467 -0.001255 -0.002470 -0.001034 -0.008125 2C 1f+3 -0.012819 -0.002819 0.002411 -0.002440 0.002180 0.009371 2C 1f-3 0.010664 -0.004107 -0.005690 -0.003572 -0.004769 -0.013116 3C 1s -0.037074 -0.001345 0.003813 -0.008185 -0.004701 -0.000181 3C 2s -0.076149 -0.002914 0.008728 -0.016078 -0.009746 -0.000826 3C 3s -0.135312 0.002365 -0.045253 -0.072842 -0.015998 0.020155 3C 4s 2.443909 0.045990 0.133952 0.722298 0.193244 -0.139418 3C 5s -9.519146 -0.161424 -1.189688 -2.887566 -1.930266 0.781009 3C 1pz 0.034207 -0.018833 -0.002638 -0.090705 -0.100671 0.007160 3C 1px 0.012821 0.066185 0.062348 -0.086156 -0.048008 0.012860 3C 1py -0.017854 0.006164 0.060372 0.032926 0.018251 -0.009850 3C 2pz 0.065601 -0.112779 0.108481 -0.277699 -0.386633 0.008945 3C 2px -0.000638 0.355811 0.367586 -0.318090 -0.187785 0.027366 3C 2py 0.051369 0.062430 0.044453 -0.020075 0.038537 0.036380 3C 3pz -0.531572 0.060287 0.090018 0.443403 0.087001 0.368496 3C 3px -0.202011 -0.367553 -0.486411 0.147668 -0.050999 0.143685 3C 3py 0.661108 -0.064983 0.445669 0.662638 0.599869 -0.017109 3C 1dz2 0.000330 -0.003745 -0.003856 -0.002521 -0.001520 -0.000665 3C 1dxz -0.000858 0.004518 0.002327 0.000745 0.001171 -0.000906 3C 1dyz -0.002279 0.001941 -0.002537 -0.000745 0.001244 0.001996 3C 1dx2y2 0.001779 0.003973 0.002057 -0.005548 -0.005492 -0.000951 3C 1dxy 0.000179 -0.003117 -0.002414 -0.002555 -0.001206 0.001091 3C 2dz2 0.015265 0.021448 -0.036709 -0.024266 -0.002762 -0.034432 3C 2dxz -0.017499 -0.012170 0.003826 0.013198 -0.006473 -0.027699 3C 2dyz 0.033503 0.007263 -0.021827 -0.029815 -0.031095 0.052573 3C 2dx2y2 0.028466 0.002034 -0.086353 -0.029997 0.032194 -0.027511 3C 2dxy 0.037212 -0.003393 -0.053648 -0.012590 -0.001147 0.015179 3C 1f0 -0.003638 -0.005135 -0.010026 0.001839 0.002873 -0.000776 3C 1f+1 0.017456 0.003504 -0.003648 0.009075 0.008204 -0.002326 3C 1f-1 0.009148 0.002493 0.002393 -0.000670 -0.002907 0.001704 3C 1f+2 -0.021718 0.000276 -0.003900 -0.008617 -0.001552 0.000329 3C 1f-2 -0.000549 -0.001689 -0.003565 -0.004622 -0.004707 0.003069 3C 1f+3 0.011283 -0.007965 -0.001688 0.009340 0.003115 -0.002088 3C 1f-3 0.004771 -0.001268 -0.001887 -0.002288 -0.001070 0.002125 4C 1s 0.006805 0.001491 0.008988 -0.010311 -0.017174 -0.022457 4C 2s 0.014593 0.003200 0.016999 -0.021582 -0.036063 -0.047524 4C 3s 0.000359 -0.003521 0.031598 -0.021050 -0.070198 -0.003380 4C 4s -0.279126 -0.045181 -0.564568 0.508595 1.172289 0.888076 4C 5s 3.117937 -0.063961 3.332528 -0.968033 -1.263666 -3.478454 4C 1pz 0.031523 0.039460 0.006718 0.064095 0.094423 0.137021 4C 1px 0.016891 -0.139477 -0.003894 -0.049385 0.036307 0.034997 4C 1py -0.006146 -0.031524 0.020506 0.071679 0.063704 0.027834 4C 2pz 0.103075 0.006055 0.063374 0.031321 0.201479 0.202891 4C 2px 0.069770 -0.000186 -0.035243 -0.150003 0.013765 0.042489 4C 2py 0.029031 -0.006458 0.158256 0.169356 0.122426 -0.011236 4C 3pz -0.964798 -0.536556 -0.672151 -0.055514 1.402672 0.035902 4C 3px -0.165022 1.333436 -0.167408 1.241947 0.158769 0.114458 4C 3py -0.493668 0.229994 -1.062143 -0.313219 0.803983 0.557871 4C 1dz2 0.005115 -0.007345 0.002313 -0.001578 0.008744 0.011847 4C 1dxz 0.002405 0.011468 0.006324 0.003872 0.004050 0.005540 4C 1dyz 0.004559 -0.001818 -0.000732 0.003628 0.008190 0.006187 4C 1dx2y2 -0.000505 -0.000388 -0.004687 -0.003789 -0.004555 -0.002036 4C 1dxy 0.001345 0.011404 0.001049 0.002825 -0.001443 -0.000580 4C 2dz2 -0.062613 -0.077228 -0.049275 0.007345 -0.007145 0.025797 4C 2dxz -0.038519 0.140069 -0.094125 0.016571 -0.054775 0.017863 4C 2dyz -0.057850 0.008362 -0.063745 0.052079 -0.053531 -0.063969 4C 2dx2y2 0.080733 0.021857 0.057667 -0.056632 0.094841 0.001412 4C 2dxy 0.018278 0.082398 0.028369 -0.016160 0.006994 -0.026176 4C 1f0 -0.000114 0.000423 0.000362 -0.003919 -0.005349 -0.000279 4C 1f+1 -0.002568 0.000455 -0.001375 -0.000901 -0.010499 -0.000850 4C 1f-1 0.003034 -0.003066 0.000853 -0.003305 -0.003255 -0.003940 4C 1f+2 0.000910 -0.003926 -0.003155 0.000922 0.009738 0.003096 4C 1f-2 0.001280 0.003462 -0.001296 -0.001585 -0.000790 -0.001330 4C 1f+3 0.000250 -0.003179 0.001947 0.002211 0.000398 -0.000551 4C 1f-3 -0.003786 -0.004364 -0.000006 0.001382 -0.006484 0.000710 5C 1s 0.005987 -0.001693 0.008503 0.020646 0.016457 -0.011546 5C 2s 0.013050 -0.003620 0.015342 0.043376 0.035314 -0.024126 5C 3s -0.011068 -0.000084 0.085082 0.030837 0.054674 -0.008381 5C 4s -0.198537 0.056994 -0.822648 -0.992771 -1.061209 0.473893 5C 5s 3.933630 -0.074395 1.950241 2.714648 0.697348 -1.447794 5C 1pz 0.022705 -0.040179 -0.002296 -0.030065 -0.053329 0.078710 5C 1px 0.018491 0.147732 0.009138 -0.083470 -0.030549 0.031247 5C 1py -0.080847 0.009134 0.071255 0.137708 0.095455 -0.020751 5C 2pz 0.041671 -0.041716 0.145472 0.028854 -0.151327 0.210344 5C 2px 0.004369 0.131018 0.075504 -0.152199 -0.090693 0.014404 5C 2py -0.143178 -0.001211 0.052046 0.184435 0.219225 0.049272 5C 3pz -0.626754 0.354086 -0.838958 -0.789204 -0.563586 -0.512705 5C 3px -0.582444 -1.026187 -0.490431 0.838000 -0.405914 -0.363019 5C 3py 1.279035 -0.120740 0.239363 0.277571 1.239532 -0.456268 5C 1dz2 -0.002083 0.005150 0.002902 0.003319 0.000869 0.002627 5C 1dxz 0.003627 -0.006807 -0.001760 -0.000403 -0.004028 0.003228 5C 1dyz -0.003859 -0.004725 -0.000805 0.006026 0.005322 -0.002174 5C 1dx2y2 -0.006442 -0.008573 -0.005454 0.010664 0.011197 -0.002303 5C 1dxy -0.005103 0.008209 0.004782 0.003232 0.005923 -0.001839 5C 2dz2 -0.021574 0.027407 -0.009190 0.025917 0.066589 0.046727 5C 2dxz -0.041227 -0.028456 -0.018260 -0.009521 0.085605 0.047441 5C 2dyz 0.002990 -0.048937 0.056487 -0.027343 -0.043356 -0.021557 5C 2dx2y2 0.039478 -0.069710 0.120276 0.041719 -0.087141 -0.043549 5C 2dxy 0.030766 0.103033 0.084881 0.010747 -0.045884 -0.020144 5C 1f0 -0.002302 -0.001339 -0.003648 -0.003889 0.002445 0.001662 5C 1f+1 -0.002333 0.002031 0.002930 0.002497 0.005614 0.002106 5C 1f-1 0.000236 -0.000456 -0.002435 -0.001690 -0.000035 -0.003089 5C 1f+2 -0.000324 0.001305 -0.000326 -0.001526 -0.001310 0.002235 5C 1f-2 0.002088 0.003358 -0.007331 -0.003906 -0.007161 -0.000726 5C 1f+3 -0.001238 0.002086 0.005484 0.006393 0.008497 -0.000605 5C 1f-3 0.002134 0.000118 -0.002467 -0.002084 -0.010343 -0.000259 6C 1s 0.006151 0.000876 0.010377 -0.019718 0.016496 0.011083 6C 2s 0.013368 0.002120 0.019351 -0.041656 0.035366 0.023143 6C 3s -0.008832 -0.006213 0.086280 -0.022532 0.056286 0.006950 6C 4s -0.219402 0.007740 -0.902607 0.904301 -1.072842 -0.445534 6C 5s 3.928476 -0.017322 2.081748 -2.442329 0.708249 1.425761 6C 1pz -0.020147 -0.040506 0.004096 -0.032547 0.053722 0.076796 6C 1px -0.020848 0.147969 0.010450 -0.080738 0.030516 0.028142 6C 1py 0.077675 0.014099 -0.084812 0.135639 -0.095448 -0.017513 6C 2pz -0.044199 -0.033888 -0.149286 0.016729 0.149993 0.207490 6C 2px 0.009360 0.138392 -0.051354 -0.154450 0.099471 0.014948 6C 2py 0.143308 0.003974 -0.069649 0.181223 -0.217459 0.052546 6C 3pz 0.649589 0.303453 0.872629 -0.686290 0.566275 -0.541708 6C 3px 0.563366 -1.042118 0.304952 0.846381 0.447914 -0.355249 6C 3py -1.302088 -0.122484 -0.185963 0.210141 -1.262180 -0.412115 6C 1dz2 -0.001659 -0.005214 0.002477 -0.003234 0.000939 -0.002439 6C 1dxz 0.003054 0.007180 -0.001445 0.000635 -0.004079 -0.003239 6C 1dyz -0.004135 0.004862 0.000144 -0.005788 0.005249 0.002012 6C 1dx2y2 -0.006921 0.008882 -0.003820 -0.010976 0.010973 0.001867 6C 1dxy -0.004227 -0.008657 0.004512 -0.003477 0.006247 0.001920 6C 2dz2 -0.019315 -0.023793 -0.010891 -0.027365 0.068704 -0.046478 6C 2dxz -0.043440 0.029311 -0.018211 0.010043 0.083489 -0.048813 6C 2dyz 0.002759 0.043819 0.058160 0.032684 -0.044074 0.019318 6C 2dx2y2 0.036991 0.059204 0.130710 -0.031851 -0.090111 0.041393 6C 2dxy 0.037626 -0.108500 0.079229 -0.005231 -0.041513 0.020092 6C 1f0 0.002614 -0.001534 0.004001 -0.003578 -0.002394 0.001623 6C 1f+1 0.001890 0.002295 -0.002931 0.002121 -0.005818 0.002178 6C 1f-1 -0.000140 -0.000547 0.002606 -0.001547 0.000134 -0.003092 6C 1f+2 0.000180 0.001347 0.000715 -0.001665 0.001316 0.002066 6C 1f-2 -0.002267 0.002730 0.007960 -0.003185 0.006982 -0.000942 6C 1f+3 0.000769 0.002472 -0.005876 0.005847 -0.008703 -0.000532 6C 1f-3 -0.002011 0.000039 0.002576 -0.001810 0.010509 -0.000487 7C 1s 0.006851 -0.001760 0.007714 0.011172 -0.016922 0.022634 7C 2s 0.014695 -0.003530 0.014294 0.023176 -0.035524 0.047891 7C 3s 0.000094 -0.001634 0.030940 0.027944 -0.070074 0.004813 7C 4s -0.280200 0.090794 -0.506540 -0.586564 1.162608 -0.903582 7C 5s 3.105454 -0.160895 3.285422 1.268103 -1.220585 3.414094 7C 1pz -0.031039 0.042224 -0.007593 0.064700 -0.092621 0.139188 7C 1px -0.016054 -0.139769 -0.006777 -0.048970 -0.035024 0.032682 7C 1py 0.006240 -0.027000 -0.029604 0.070012 -0.062558 0.028850 7C 2pz -0.105379 0.012615 -0.065325 0.029496 -0.199624 0.204579 7C 2px -0.056209 -0.008967 0.038353 -0.143514 -0.012251 0.045525 7C 2py -0.024921 0.010428 -0.177741 0.157126 -0.119898 -0.006751 7C 3pz 0.978134 -0.546760 0.678129 0.036464 -1.376068 0.046469 7C 3px 0.089336 1.321464 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33O 5s 0.209627 -0.765762 0.291783 -0.148735 -0.056810 -0.476124 33O 1pz 0.035672 0.056712 -0.026993 0.022316 -0.000937 -0.001365 33O 1px 0.018734 -0.053102 0.006262 -0.059788 0.078651 -0.105212 33O 1py 0.017104 -0.001533 -0.001602 -0.011560 0.026704 -0.018720 33O 2pz 0.034868 0.047054 -0.041162 0.063908 -0.028114 0.003925 33O 2px 0.038620 -0.025670 0.002250 -0.068001 0.124461 -0.138443 33O 2py 0.020664 -0.006246 0.000890 -0.011901 0.018370 -0.010205 33O 3pz -0.137441 -0.213983 -0.303556 -0.380253 -0.330675 -0.032120 33O 3px -0.080690 0.155794 0.189634 -0.104343 0.348352 0.035766 33O 3py -0.098364 -0.089047 -0.267269 -0.160381 -0.032246 -0.080985 33O 1dz2 -0.000666 -0.001625 -0.001066 -0.000727 -0.000958 0.000499 33O 1dxz -0.000166 0.000398 -0.000262 0.001984 -0.003290 0.002773 33O 1dyz -0.001229 -0.001917 0.000235 0.000123 -0.000964 -0.000653 33O 1dx2y2 -0.000451 0.001330 0.000595 -0.001573 0.002136 -0.002089 33O 1dxy -0.000953 0.000530 -0.000105 -0.001233 -0.001025 0.000880 33O 2dz2 -0.006609 -0.007383 -0.012087 0.004698 -0.008851 0.005535 33O 2dxz 0.002497 0.029020 0.006279 0.012698 0.014150 0.010593 33O 2dyz -0.004267 -0.010817 0.004312 0.001628 -0.006307 0.002103 33O 2dx2y2 0.004236 -0.013448 -0.006711 -0.002613 0.005068 -0.022093 33O 2dxy 0.001570 0.011738 0.008598 -0.002856 0.006760 -0.004379 33O 1f0 -0.000188 0.000341 -0.000030 0.000404 0.000042 0.000022 33O 1f+1 0.000379 0.000619 0.001014 -0.000710 0.001777 -0.001275 33O 1f-1 0.000413 -0.000542 -0.000104 -0.000941 -0.000107 -0.000820 33O 1f+2 -0.000027 -0.000672 -0.000074 0.000740 -0.000936 0.000064 33O 1f-2 0.000405 0.000506 0.000463 -0.000079 0.001438 -0.000856 33O 1f+3 0.000505 -0.000362 0.000300 0.000033 0.000268 -0.000855 33O 1f-3 -0.000091 0.000255 0.000021 -0.000555 0.001091 -0.000695 34O 1s 0.000401 -0.003985 -0.009866 0.007899 -0.001153 -0.004972 34O 2s -0.000206 -0.008809 -0.023859 0.018243 -0.001414 -0.011701 34O 3s 0.021684 0.000280 0.034780 -0.007907 -0.027935 0.011638 34O 4s -0.144896 0.114461 0.081281 -0.189800 0.175936 0.088752 34O 5s 0.333860 -0.633458 0.262311 0.359027 -0.077416 -0.252148 34O 1pz 0.025999 -0.009845 -0.051379 0.028025 -0.036511 -0.018965 34O 1px -0.014328 0.079106 -0.001509 -0.090098 0.076816 0.048001 34O 1py -0.051505 -0.035203 0.033414 -0.041008 0.022393 0.018875 34O 2pz 0.035136 -0.016584 -0.062412 0.017356 -0.033942 -0.032839 34O 2px -0.023961 0.061475 0.008774 -0.141303 0.130539 0.043925 34O 2py -0.062462 -0.037556 0.054320 -0.028436 0.013365 0.007006 34O 3pz -0.120722 -0.040443 -0.071702 0.205660 0.014223 0.019325 34O 3px 0.001154 -0.072187 -0.105223 0.082198 0.492591 -0.090968 34O 3py 0.159296 0.044383 0.121937 -0.212874 -0.135514 0.202209 34O 1dz2 0.000452 0.000943 0.000927 -0.002009 0.001606 0.000667 34O 1dxz -0.000138 -0.000938 -0.001904 0.000158 -0.000144 0.001850 34O 1dyz 0.001595 0.000940 -0.000330 -0.000259 -0.000983 0.000361 34O 1dx2y2 0.000891 -0.001068 -0.001537 0.003740 -0.004066 -0.000422 34O 1dxy 0.001106 0.002195 -0.000895 -0.000932 -0.000382 -0.000238 34O 2dz2 -0.001747 0.015284 0.000308 -0.013179 -0.003003 0.000763 34O 2dxz -0.006313 -0.008686 0.001396 -0.006961 0.006394 0.007291 34O 2dyz 0.002536 0.001009 -0.010090 0.002665 0.002546 0.003127 34O 2dx2y2 0.005999 -0.023535 -0.001023 0.016449 0.003411 -0.010063 34O 2dxy 0.008934 0.012612 -0.001553 0.007235 -0.016835 0.001876 34O 1f0 -0.000216 0.000498 -0.000344 0.000017 -0.000441 0.000225 34O 1f+1 -0.000291 0.000483 -0.000268 0.000060 -0.000861 -0.000373 34O 1f-1 -0.000269 -0.000039 -0.000041 -0.000246 0.000413 0.000374 34O 1f+2 -0.000770 -0.000002 0.000254 -0.001376 0.001136 0.000264 34O 1f-2 -0.000076 0.000501 -0.000263 -0.000987 0.000222 0.000573 34O 1f+3 -0.000212 0.000391 -0.000658 0.000387 -0.000519 0.000089 34O 1f-3 -0.000556 -0.000015 0.000286 -0.001675 0.002089 -0.000005 35O 1s -0.000269 0.004835 -0.000966 -0.004015 0.004510 -0.006174 35O 2s -0.001615 0.011282 -0.003707 -0.009244 0.009572 -0.013846 35O 3s 0.020835 -0.011715 0.028252 0.005853 0.014481 -0.001246 35O 4s -0.114444 -0.088333 -0.132345 0.082035 -0.206306 0.205257 35O 5s 0.048925 0.687097 0.553845 -0.096522 0.135652 -0.619747 35O 1pz 0.038839 -0.009071 0.052003 -0.023679 0.038825 -0.062612 35O 1px -0.000108 -0.075568 -0.000698 0.033774 -0.085350 0.095521 35O 1py 0.014876 -0.013703 -0.023919 -0.004123 0.003736 0.018080 35O 2pz 0.045974 -0.008126 0.071798 -0.034529 0.042594 -0.083784 35O 2px -0.022646 -0.054532 0.012196 0.029338 -0.124599 0.111086 35O 2py 0.008361 0.005988 -0.010118 -0.030410 -0.014320 0.029580 35O 3pz -0.148261 0.099036 -0.360480 0.079905 -0.094388 0.090465 35O 3px -0.023329 0.236673 -0.122952 0.080486 -0.281380 0.043813 35O 3py -0.106918 0.172827 -0.270168 0.200129 -0.167555 -0.018487 35O 1dz2 -0.000747 0.000143 0.000225 0.000192 -0.002922 0.001634 35O 1dxz 0.000185 0.002035 0.002702 0.001251 0.000161 0.000167 35O 1dyz -0.000964 0.001931 0.001240 0.000183 -0.001403 -0.000174 35O 1dx2y2 -0.000606 -0.000970 0.001417 -0.002317 0.001174 -0.000519 35O 1dxy 0.000283 0.001393 -0.000096 0.000145 0.002871 -0.002309 35O 2dz2 0.001249 -0.017334 0.003555 0.001280 0.000348 0.005379 35O 2dxz -0.007540 0.009068 -0.005491 0.004281 -0.012633 0.010120 35O 2dyz -0.004039 0.006042 -0.006443 -0.003186 -0.004318 0.002137 35O 2dx2y2 -0.000644 0.010576 0.001518 -0.002304 0.001221 -0.014251 35O 2dxy -0.005041 0.028834 -0.006365 0.008597 -0.002614 -0.012622 35O 1f0 0.000452 -0.000291 0.000523 -0.000107 0.001163 -0.001299 35O 1f+1 -0.000015 -0.000505 -0.000681 0.000132 0.000328 -0.000338 35O 1f-1 0.000766 -0.000059 -0.000015 -0.000078 0.000666 -0.000826 35O 1f+2 -0.000447 -0.000071 -0.000565 0.000478 -0.000889 0.001191 35O 1f-2 -0.000236 0.000569 -0.000816 0.000152 -0.000931 0.000546 35O 1f+3 -0.000075 0.000230 0.000003 -0.000200 -0.000888 0.000629 35O 1f-3 -0.000128 -0.001167 0.000080 -0.000566 0.000775 0.000000 180 181 182 183 184 185 0.45559 0.45602 0.45995 0.46303 0.46550 0.46777 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.006126 0.000051 0.015169 0.006093 -0.002723 0.000257 0Cu 2s 0.016733 -0.003962 -0.048562 -0.019481 0.009162 -0.000534 0Cu 3s -0.052727 -0.006146 0.118358 0.047584 -0.020500 0.002495 0Cu 4s -0.039951 0.045369 0.187567 0.075121 -0.039618 -0.000322 0Cu 5s 1.014982 -0.719176 -1.352420 -0.629469 -0.111766 0.060735 0Cu 6s 0.053280 -0.078847 -1.867854 -0.635769 0.406308 -0.082453 0Cu 1pz 0.003016 0.002230 -0.017335 0.000476 0.002242 -0.026525 0Cu 1px -0.013381 0.007508 0.043230 0.021135 -0.009727 -0.007654 0Cu 1py -0.006801 -0.004679 0.007182 -0.001702 -0.008076 -0.006334 0Cu 2pz -0.008581 -0.006179 0.050119 -0.001085 -0.006345 0.075928 0Cu 2px 0.038618 -0.021377 -0.125299 -0.060844 0.028181 0.021829 0Cu 2py 0.019193 0.013482 -0.020650 0.004915 0.023355 0.017380 0Cu 3pz -0.002894 -0.003732 0.007079 -0.001017 -0.003323 0.019150 0Cu 3px 0.004675 -0.006768 -0.017437 -0.011867 0.005438 0.006491 0Cu 3py 0.008227 0.001976 -0.005404 -0.000181 0.001289 0.012886 0Cu 1dz2 -0.009359 0.004046 0.006737 -0.000940 -0.001415 0.004413 0Cu 1dxz 0.013538 -0.002829 0.019376 0.007668 -0.003513 0.002720 0Cu 1dyz -0.003383 -0.002077 0.001883 0.000567 0.002600 0.001048 0Cu 1dx2y2 -0.001999 0.004805 -0.029603 -0.015787 0.018715 0.004184 0Cu 1dxy 0.020225 -0.001711 -0.008162 0.003580 -0.008850 0.003671 0Cu 2dz2 -0.002300 0.001911 0.005271 -0.000188 -0.004501 0.001778 0Cu 2dxz 0.014284 -0.001173 0.010678 0.005212 -0.003895 0.005699 0Cu 2dyz 0.000553 -0.000777 -0.000145 -0.000027 0.001058 0.005857 0Cu 2dx2y2 -0.007297 0.000730 -0.014721 -0.008106 0.013424 0.006409 0Cu 2dxy 0.006151 0.000893 -0.004138 0.004112 -0.003832 0.001826 0Cu 3dz2 -0.014250 -0.010669 -0.020147 -0.010128 0.031679 -0.010706 0Cu 3dxz -0.056016 -0.011205 -0.026014 -0.010624 0.012996 -0.035737 0Cu 3dyz -0.018550 -0.003390 0.003479 -0.002617 0.009506 -0.063481 0Cu 3dx2y2 0.040352 0.025981 0.030087 0.018510 -0.036459 -0.035964 0Cu 3dxy 0.029774 -0.004818 0.005497 -0.020547 -0.008356 -0.014877 0Cu 4pz 0.168862 0.037587 -0.222574 -0.127486 0.069018 -0.408839 0Cu 4px -0.362457 0.203872 0.729333 0.349862 -0.102947 -0.133727 0Cu 4py -0.206691 -0.026163 0.189723 0.051688 0.069344 -0.208140 0Cu 4dz2 -0.824655 -0.035387 -0.122052 0.140337 0.395738 -0.352138 0Cu 4dxz -1.275494 -0.159461 -0.161373 -0.105187 0.613718 0.636920 0Cu 4dyz -0.191993 0.021222 -0.166872 -0.134902 0.291410 -0.821172 0Cu 4dx2y2 1.875054 0.039612 0.124070 -0.123868 -0.864133 -0.110362 0Cu 4dxy 0.336956 0.110969 0.234086 0.050499 -0.058389 -0.126844 0Cu 1f0 0.000683 0.000270 -0.000866 -0.000294 0.000649 -0.000696 0Cu 1f+1 -0.000376 0.000007 0.000780 0.000349 0.000128 -0.000191 0Cu 1f-1 0.000121 0.000087 0.000438 -0.000290 0.000064 0.000793 0Cu 1f+2 -0.000387 0.000275 0.001163 0.000787 0.000006 -0.000606 0Cu 1f-2 -0.000347 0.000132 0.000614 0.000260 0.000154 0.000632 0Cu 1f+3 -0.000526 -0.000077 0.001434 0.000279 -0.000387 0.000094 0Cu 1f-3 -0.000929 -0.000077 0.000925 0.000551 -0.000035 -0.000265 1Cu 1s 0.005652 -0.002413 -0.015109 -0.006074 0.002600 0.000019 1Cu 2s -0.016433 0.003176 0.047671 0.018915 -0.009002 0.000120 1Cu 3s 0.046964 -0.026667 -0.119187 -0.048347 0.019149 0.000464 1Cu 4s 0.049744 0.023856 -0.182496 -0.070488 0.041695 -0.001934 1Cu 5s -1.181324 -0.316142 1.309169 0.571716 0.005937 0.133838 1Cu 6s -0.074659 -0.006117 1.944067 0.657734 -0.368916 -0.074860 1Cu 1pz 0.002658 -0.004175 -0.019693 0.004638 -0.002413 0.024675 1Cu 1px -0.014754 -0.001262 0.043067 0.022402 -0.011280 0.007802 1Cu 1py -0.005044 0.007072 0.006553 -0.000293 -0.010164 0.005282 1Cu 2pz -0.007601 0.011792 0.057073 -0.013071 0.007113 -0.071003 1Cu 2px 0.042584 0.003412 -0.125056 -0.064663 0.032559 -0.022389 1Cu 2py 0.014179 -0.020372 -0.018970 0.001023 0.029232 -0.014428 1Cu 3pz -0.002113 0.004975 0.007212 -0.003943 -0.001024 -0.016032 1Cu 3px 0.005658 0.003715 -0.015637 -0.011325 0.007572 -0.005560 1Cu 3py 0.007160 -0.003932 -0.003593 -0.002525 0.004697 -0.012287 1Cu 1dz2 0.010246 0.001156 -0.008403 0.000846 0.001170 0.003321 1Cu 1dxz -0.012631 0.000903 -0.020528 -0.008187 0.003707 0.003943 1Cu 1dyz 0.002793 -0.003301 -0.002878 -0.000935 -0.002595 -0.000101 1Cu 1dx2y2 0.002924 0.005729 0.031833 0.016591 -0.020307 0.003371 1Cu 1dxy -0.019804 0.005327 0.008888 -0.002249 0.008276 0.004882 1Cu 2dz2 0.002744 0.000963 -0.005472 -0.000086 0.004597 0.001761 1Cu 2dxz -0.013405 0.003150 -0.011102 -0.004604 0.002982 0.006669 1Cu 2dyz -0.000545 -0.000672 -0.000686 0.000179 -0.002008 0.005174 1Cu 2dx2y2 0.007059 -0.000683 0.014393 0.008464 -0.014844 0.005390 1Cu 2dxy -0.005235 0.003047 0.004386 -0.003599 0.003872 0.002272 1Cu 3dz2 0.007811 -0.011890 0.022417 0.013152 -0.032371 -0.015467 1Cu 3dxz 0.048170 -0.027539 0.034124 0.007081 -0.006609 -0.036915 1Cu 3dyz 0.014222 -0.007889 0.000930 -0.001152 0.001450 -0.064988 1Cu 3dx2y2 -0.027573 0.034488 -0.033233 -0.023964 0.045030 -0.032076 1Cu 3dxy -0.029267 0.003582 -0.009078 0.019195 0.009280 -0.014218 1Cu 4pz 0.156793 -0.106597 -0.247152 -0.052000 0.007653 0.395078 1Cu 4px -0.395633 -0.047649 0.711941 0.353079 -0.158822 0.149178 1Cu 4py -0.191773 0.091171 0.159211 0.086364 -0.005156 0.225236 1Cu 4dz2 0.768236 -0.288898 0.150828 -0.235880 -0.357172 -0.416421 1Cu 4dxz 1.164356 -0.539892 0.108871 0.176115 -0.803043 0.503567 1Cu 4dyz 0.192609 -0.031316 0.250448 0.072777 -0.161208 -0.871504 1Cu 4dx2y2 -1.761083 0.601008 -0.098335 0.185673 0.975528 0.019836 1Cu 4dxy -0.291453 0.206361 -0.240446 -0.037803 0.060323 -0.130279 1Cu 1f0 0.000588 -0.000539 -0.000971 -0.000252 0.000531 0.000760 1Cu 1f+1 -0.000370 0.000136 0.000769 0.000421 0.000071 0.000280 1Cu 1f-1 0.000078 -0.000084 0.000507 -0.000462 0.000199 -0.000696 1Cu 1f+2 -0.000429 -0.000110 0.001149 0.000892 -0.000085 0.000615 1Cu 1f-2 -0.000371 0.000010 0.000699 0.000191 0.000250 -0.000593 1Cu 1f+3 -0.000501 0.000297 0.001485 0.000281 -0.000368 -0.000059 1Cu 1f-3 -0.000850 0.000402 0.000930 0.000596 -0.000080 0.000293 2C 1s 0.003461 -0.002309 0.003575 0.005987 0.019192 0.008776 2C 2s 0.007791 -0.003486 0.007771 0.012601 0.041301 0.019106 2C 3s 0.004038 -0.044967 0.006636 0.005803 0.030558 0.016383 2C 4s -0.118747 0.416204 -0.159012 -0.328205 -0.960515 -0.402276 2C 5s -0.220704 -3.775689 -0.517847 2.957501 2.604202 0.289576 2C 1pz 0.065477 0.035158 0.045380 -0.024848 0.064263 0.112560 2C 1px -0.036688 0.058052 0.003674 -0.029458 0.093071 -0.039334 2C 1py -0.068870 -0.124847 -0.061880 0.044589 -0.097121 -0.127348 2C 2pz 0.282447 0.205600 0.170569 -0.043255 0.287445 0.413109 2C 2px -0.172197 0.261128 0.031215 -0.110568 0.396228 -0.160622 2C 2py -0.296086 -0.488933 -0.266032 0.241184 -0.384356 -0.515932 2C 3pz -0.408922 -1.083315 -0.299410 0.557893 -0.221066 -0.785270 2C 3px -0.028990 -0.589183 -0.294827 0.154030 -0.401111 0.012831 2C 3py 0.328701 0.561888 0.296359 0.171314 1.166820 1.210885 2C 1dz2 0.001210 0.003495 -0.000415 -0.000008 0.003146 0.002260 2C 1dxz 0.001588 0.003870 0.003507 0.000658 0.002795 0.001661 2C 1dyz -0.001776 -0.002963 -0.002747 0.001206 -0.006060 -0.004268 2C 1dx2y2 0.000661 -0.000236 -0.000132 0.000265 -0.000694 0.001901 2C 1dxy -0.002168 -0.001110 0.000525 0.001005 -0.002876 -0.005157 2C 2dz2 -0.022856 -0.010572 -0.025497 0.077488 0.023066 -0.025846 2C 2dxz -0.014694 -0.026900 -0.022659 0.048146 -0.012897 0.024093 2C 2dyz 0.022188 0.046233 0.028399 -0.030254 0.051609 0.013476 2C 2dx2y2 -0.020404 -0.014827 -0.011515 0.016915 0.009923 -0.000683 2C 2dxy 0.024270 0.001821 0.014949 -0.004152 0.002409 0.043805 2C 1f0 -0.005706 -0.000270 -0.002571 0.001306 -0.002000 -0.009987 2C 1f+1 0.006875 0.005857 0.003962 -0.003185 0.005265 0.010666 2C 1f-1 -0.001862 -0.000927 -0.002969 0.002109 -0.009613 -0.004403 2C 1f+2 -0.002784 -0.010982 -0.004549 0.005281 -0.007630 -0.003311 2C 1f-2 -0.006894 -0.001888 -0.004526 0.000059 -0.011206 -0.008877 2C 1f+3 -0.002304 -0.002025 0.000216 0.003339 0.007820 -0.001866 2C 1f-3 0.002154 0.010782 0.003705 -0.007403 0.001964 0.003098 3C 1s 0.013308 -0.003551 0.010522 -0.017358 0.000008 -0.003765 3C 2s 0.028688 -0.006232 0.022419 -0.037231 -0.000142 -0.008130 3C 3s 0.007571 -0.045857 0.019955 -0.036846 -0.001816 -0.008921 3C 4s -0.558013 0.476087 -0.555068 0.907034 -0.043286 0.156587 3C 5s 2.182581 -3.351766 3.083824 -1.944561 1.323490 0.494673 3C 1pz 0.094090 -0.154536 -0.008499 0.128287 0.023765 0.087243 3C 1px -0.030467 0.000660 -0.016040 0.019128 0.031700 -0.004562 3C 1py 0.002293 -0.058760 -0.032130 0.108710 0.043341 0.070429 3C 2pz 0.423583 -0.613883 -0.016620 0.536325 0.133427 0.364015 3C 2px -0.127463 0.022990 -0.042460 0.091093 0.160186 -0.010531 3C 2py -0.073618 -0.292681 -0.153081 0.434632 0.148347 0.238735 3C 3pz -0.343187 0.880648 0.513843 -1.197591 0.089850 -0.798122 3C 3px 0.156089 -0.028561 0.216177 -0.349408 -0.052280 -0.169658 3C 3py -0.463151 1.095384 -0.343358 -0.548346 -0.259690 -0.703367 3C 1dz2 0.001891 -0.003356 -0.001163 0.000946 -0.000652 0.001125 3C 1dxz -0.001634 0.002021 0.000974 -0.000196 0.000068 0.000067 3C 1dyz -0.001499 0.004284 0.002374 -0.007378 -0.001399 -0.003483 3C 1dx2y2 0.002766 -0.004582 -0.000491 0.004588 -0.000635 0.001826 3C 1dxy 0.000376 -0.000260 -0.000660 -0.001996 -0.000288 -0.002112 3C 2dz2 -0.027205 0.028658 -0.016510 0.001291 -0.044221 -0.012702 3C 2dxz 0.020751 -0.000693 -0.004386 -0.000188 -0.011760 0.014375 3C 2dyz -0.021440 -0.046785 -0.012119 0.047698 0.052329 0.012988 3C 2dx2y2 -0.033306 0.010809 -0.031808 -0.018151 -0.058241 -0.012919 3C 2dxy -0.016560 -0.004685 0.000685 0.019248 -0.010597 0.005831 3C 1f0 -0.000312 0.002883 0.001077 -0.007347 -0.004707 -0.003862 3C 1f+1 -0.012618 0.013694 -0.003974 -0.001440 -0.004287 -0.005451 3C 1f-1 -0.002760 -0.003687 -0.002868 0.009112 0.003578 0.003689 3C 1f+2 0.002867 0.000722 0.005157 -0.013673 -0.002288 -0.005765 3C 1f-2 0.003439 -0.010172 -0.000137 0.007293 0.003065 0.005550 3C 1f+3 0.000602 0.000919 -0.002846 0.003698 -0.001593 0.001378 3C 1f-3 0.000041 -0.006441 -0.002182 0.007731 0.002606 0.003539 4C 1s 0.002691 0.009788 -0.003416 -0.002858 -0.012685 -0.006678 4C 2s 0.005595 0.021067 -0.007211 -0.006782 -0.026517 -0.013996 4C 3s -0.008799 0.012092 0.010671 0.022823 0.016014 -0.036587 4C 4s -0.037941 -0.506323 0.078352 0.018590 0.459634 0.534951 4C 5s 0.841778 2.670866 -0.008543 -1.579210 -2.251361 0.617782 4C 1pz 0.022987 -0.052715 -0.001254 -0.043746 -0.027407 -0.009331 4C 1px -0.051759 0.007362 0.045442 -0.000358 -0.009190 -0.001521 4C 1py -0.038887 -0.011055 0.002955 0.040196 0.034160 0.039865 4C 2pz 0.134238 -0.052287 -0.124902 -0.154133 -0.057590 -0.002473 4C 2px -0.277382 0.025347 0.445463 0.124404 -0.043072 0.078436 4C 2py -0.135573 -0.013694 0.045218 0.181131 0.042848 0.106830 4C 3pz -0.562570 -1.219815 -1.042329 1.240180 0.281952 0.042964 4C 3px 1.045156 -0.460263 1.024627 0.751427 -0.906438 0.223254 4C 3py 0.482688 -0.900872 0.029478 0.330253 -0.478614 -0.176014 4C 1dz2 -0.003821 -0.005991 -0.004751 -0.000878 -0.004564 -0.004350 4C 1dxz -0.003327 -0.005004 0.004357 0.003404 -0.006091 -0.001562 4C 1dyz 0.001307 0.000423 0.001275 0.000678 0.006468 0.002515 4C 1dx2y2 0.001390 -0.000193 0.000035 -0.000904 -0.002159 -0.002657 4C 1dxy 0.002551 0.000412 0.005242 0.001549 0.000114 0.002336 4C 2dz2 -0.016073 -0.042147 -0.067907 -0.047219 -0.021200 -0.074564 4C 2dxz -0.063806 -0.035177 0.104290 0.014399 0.004602 -0.004141 4C 2dyz 0.004937 -0.033978 -0.010265 0.003342 -0.045260 0.021763 4C 2dx2y2 0.030033 -0.022426 -0.016921 0.003841 -0.072084 0.025731 4C 2dxy -0.038688 -0.019096 0.043616 0.020492 -0.032544 -0.032527 4C 1f0 -0.000968 0.002495 -0.000024 -0.003529 0.002200 0.000012 4C 1f+1 -0.002321 0.002190 0.004139 0.000679 0.001379 -0.005915 4C 1f-1 0.001849 0.002840 -0.003223 -0.000440 -0.000054 -0.001320 4C 1f+2 0.007227 -0.000976 -0.002598 -0.004995 -0.002429 0.003317 4C 1f-2 -0.001125 0.001674 0.006747 0.000454 0.000272 -0.003224 4C 1f+3 0.003989 0.000000 -0.003474 0.000121 -0.001965 -0.002474 4C 1f-3 0.001415 0.001141 -0.004092 -0.001427 0.002462 -0.005740 5C 1s -0.008300 0.008167 -0.008228 0.012731 0.001607 0.004231 5C 2s -0.017689 0.017462 -0.017690 0.026602 0.002600 0.009250 5C 3s 0.023506 0.009218 0.016516 -0.005845 0.010478 0.022720 5C 4s 0.175920 -0.392926 0.237936 -0.531240 -0.074948 -0.357105 5C 5s -1.771355 2.448951 -1.933464 1.751308 -0.276689 -1.179866 5C 1pz 0.003895 -0.002681 0.012973 -0.033655 0.044526 -0.040255 5C 1px -0.052487 0.002449 0.026289 0.005797 0.014067 0.016499 5C 1py -0.038819 0.050420 0.013406 -0.006145 0.049893 0.010933 5C 2pz 0.095017 -0.014506 -0.086070 -0.072519 0.150837 -0.049435 5C 2px -0.292818 0.039636 0.412003 0.146926 0.071782 -0.082360 5C 2py -0.119947 0.052443 0.141183 0.000250 0.105778 0.027283 5C 3pz -0.143782 -0.487578 0.064877 0.184661 0.081524 0.245358 5C 3px 1.064405 -0.586337 1.412219 0.465571 -0.503860 0.045797 5C 3py 0.077893 0.764653 -0.793703 -0.249470 -1.127044 -0.063892 5C 1dz2 -0.001981 0.004242 -0.001450 -0.004909 0.001429 -0.002559 5C 1dxz 0.003103 -0.001074 0.005480 0.000688 -0.001525 -0.001672 5C 1dyz -0.001296 -0.003025 0.000725 0.008263 -0.000027 0.001143 5C 1dx2y2 -0.005854 0.006473 0.004695 -0.005362 -0.000523 -0.001982 5C 1dxy -0.002836 0.001956 -0.008299 -0.001700 0.002455 0.003225 5C 2dz2 0.039870 0.025772 -0.010504 -0.078149 0.000430 0.001394 5C 2dxz -0.055753 0.026868 0.073158 -0.021784 -0.010344 -0.015516 5C 2dyz 0.051765 0.022318 0.061496 -0.019601 -0.031177 -0.024679 5C 2dx2y2 -0.003496 0.056017 0.077358 0.031616 0.023176 -0.089951 5C 2dxy 0.062831 0.037471 -0.087588 -0.043170 -0.003289 0.045699 5C 1f0 -0.002942 -0.001421 0.003599 -0.000408 0.000181 -0.001073 5C 1f+1 0.004564 -0.000274 -0.003535 -0.002927 -0.001015 0.005709 5C 1f-1 -0.002154 0.002198 0.002378 -0.000329 -0.004558 -0.002161 5C 1f+2 0.001774 -0.001809 0.001206 0.000542 -0.000519 -0.001255 5C 1f-2 0.002276 -0.001999 -0.008900 -0.003076 -0.001467 -0.000102 5C 1f+3 0.004594 0.001814 -0.000739 -0.000996 -0.002479 0.004319 5C 1f-3 -0.001269 -0.000199 0.003190 0.001938 0.000320 -0.004216 6C 1s 0.010865 0.005476 0.006980 -0.012391 -0.001601 0.005787 6C 2s 0.023189 0.011716 0.014875 -0.025963 -0.002720 0.012585 6C 3s -0.019812 0.015599 -0.011930 0.010888 -0.009175 0.020836 6C 4s -0.304634 -0.327490 -0.208003 0.488942 0.070374 -0.420530 6C 5s 2.539281 1.795181 1.781171 -1.794890 0.700646 -0.728593 6C 1pz 0.004227 0.001684 0.008055 -0.030223 0.036173 0.052082 6C 1px -0.050313 0.014819 0.027884 0.005194 0.018693 -0.011286 6C 1py -0.053381 -0.035299 0.014590 -0.010090 0.051744 0.001005 6C 2pz 0.093964 -0.021043 -0.088074 -0.071060 0.144476 0.074807 6C 2px -0.292660 0.066657 0.390176 0.154152 0.045283 0.113889 6C 2py -0.133595 -0.007510 0.136623 -0.001045 0.103495 0.006935 6C 3pz 0.024532 0.486146 0.045458 0.188899 0.208003 -0.228111 6C 3px 1.200872 0.256646 1.354430 0.449869 -0.485971 -0.028851 6C 3py -0.168296 -0.723502 -0.683791 -0.256092 -1.243127 -0.205565 6C 1dz2 0.002984 0.003248 0.001606 0.004836 -0.000857 -0.003139 6C 1dxz -0.003333 -0.000310 -0.004966 -0.000670 0.002141 -0.001851 6C 1dyz 0.000251 -0.003196 -0.000598 -0.008378 0.000040 0.001848 6C 1dx2y2 0.007752 0.003743 -0.005102 0.005223 0.000929 -0.002859 6C 1dxy 0.003465 0.001328 0.007702 0.002088 -0.003097 0.003128 6C 2dz2 -0.029505 0.036345 0.010753 0.080163 0.000149 -0.005696 6C 2dxz 0.060742 0.002323 -0.068713 0.018802 0.015712 -0.023364 6C 2dyz -0.042711 0.034911 -0.053964 0.020644 0.040893 -0.023566 6C 2dx2y2 0.023443 0.049133 -0.069362 -0.035006 -0.003355 -0.091978 6C 2dxy -0.048625 0.057917 0.076278 0.053184 -0.012134 0.050080 6C 1f0 -0.002298 0.002396 0.003150 -0.000054 -0.000322 0.001386 6C 1f+1 0.004573 -0.001243 -0.003155 -0.003516 -0.000149 -0.005763 6C 1f-1 -0.002650 -0.001197 0.002311 -0.000175 -0.004929 0.001493 6C 1f+2 0.002319 0.001181 0.001343 0.000786 -0.000477 0.001286 6C 1f-2 0.002838 0.000901 -0.008140 -0.003045 -0.000718 -0.000603 6C 1f+3 0.003930 -0.003238 -0.000545 -0.001574 -0.001907 -0.004602 6C 1f-3 -0.001074 0.000633 0.003288 0.002382 0.000074 0.004172 7C 1s 0.001102 0.009830 0.003317 0.002844 0.013800 -0.004117 7C 2s 0.002593 0.021070 0.006874 0.006693 0.028745 -0.008765 7C 3s 0.010689 0.009808 -0.001400 -0.021404 -0.006174 -0.037591 7C 4s -0.140623 -0.482112 -0.138312 -0.032449 -0.566089 0.434773 7C 5s 0.214365 2.684334 -0.214220 1.737332 2.302996 0.946328 7C 1pz 0.039067 0.043960 0.000276 -0.042422 -0.028816 0.009830 7C 1px -0.049962 0.012635 0.045733 0.002006 -0.008282 0.003180 7C 1py -0.033320 0.022511 0.007377 0.038397 0.039003 -0.039395 7C 2pz 0.145219 0.004728 -0.119400 -0.149862 -0.059228 -0.005211 7C 2px -0.270154 0.077488 0.447484 0.111845 -0.024605 -0.062497 7C 2py -0.127764 0.053860 0.053368 0.172393 0.057506 -0.115976 7C 3pz -0.046203 1.253975 -1.054201 1.298665 0.323972 -0.128799 7C 3px 1.156447 0.122304 1.059876 0.699886 -0.819514 -0.389299 7C 3py 0.824571 0.680949 0.033821 0.371079 -0.449256 0.099054 7C 1dz2 0.001444 -0.006607 0.005190 0.000444 0.004895 -0.003306 7C 1dxz 0.001534 -0.006136 -0.003722 -0.003159 0.006570 -0.000897 7C 1dyz -0.001191 0.000905 -0.001550 -0.000797 -0.006445 0.001293 7C 1dx2y2 -0.001021 -0.000087 -0.000009 0.000295 0.002510 -0.002684 7C 1dxy -0.002064 0.001225 -0.005640 -0.001150 -0.000666 0.001973 7C 2dz2 -0.000219 -0.047423 0.074732 0.037848 0.029772 -0.069433 7C 2dxz 0.049573 -0.055038 -0.101138 -0.010021 -0.010170 -0.012009 7C 2dyz -0.016197 -0.031638 0.001919 -0.001703 0.034902 0.033519 7C 2dx2y2 -0.034894 -0.008851 0.010028 -0.000764 0.064251 0.040854 7C 2dxy 0.031598 -0.033811 -0.039575 -0.025993 0.041589 -0.027955 7C 1f0 -0.001651 -0.002041 -0.000311 -0.003928 0.002014 0.000704 7C 1f+1 -0.002720 -0.001233 0.003217 0.000895 0.000260 0.006430 7C 1f-1 0.000907 -0.003406 -0.003434 -0.000469 -0.000398 0.001151 7C 1f+2 0.007187 -0.001254 -0.001642 -0.004632 -0.001712 -0.003594 7C 1f-2 -0.001530 -0.001118 0.006359 0.000717 -0.000490 0.003737 7C 1f+3 0.003825 -0.001245 -0.003536 0.000539 -0.002523 0.001768 7C 1f-3 0.001194 -0.001621 -0.004918 -0.001192 0.001375 0.006016 8C 1s -0.014272 0.000199 -0.009368 0.017666 0.000142 -0.006170 8C 2s -0.030277 0.001790 -0.020026 0.037916 0.000533 -0.013250 8C 3s -0.023264 -0.042605 -0.016933 0.034912 0.000542 -0.014110 8C 4s 0.712908 0.309842 0.486827 -0.910293 0.054231 0.298385 8C 5s -3.253424 -2.551523 -2.723945 1.996415 -1.692079 -0.254924 8C 1pz 0.137149 0.111109 -0.008346 0.126867 0.038541 -0.095507 8C 1px -0.027466 0.005040 -0.014879 0.020471 0.035294 0.006551 8C 1py 0.020763 0.049456 -0.029530 0.105584 0.055497 -0.074766 8C 2pz 0.592724 0.424236 -0.019977 0.524492 0.195940 -0.391572 8C 2px -0.121392 0.001027 -0.040852 0.092458 0.174812 0.023376 8C 2py 0.021370 0.278507 -0.140282 0.434712 0.193302 -0.260586 8C 3pz -0.595044 -0.679918 0.461879 -1.185406 -0.028931 0.974036 8C 3px 0.153993 0.013623 0.185712 -0.331959 -0.079014 0.200360 8C 3py -0.797707 -0.854848 -0.321428 -0.529792 -0.454103 0.655709 8C 1dz2 -0.002732 -0.002436 0.001178 -0.000865 0.000514 0.001327 8C 1dxz 0.002064 0.001314 -0.001067 0.000126 -0.000221 -0.000042 8C 1dyz 0.002762 0.003266 -0.002380 0.007231 0.001924 -0.004154 8C 1dx2y2 -0.004146 -0.003249 0.000400 -0.004638 0.000165 0.002477 8C 1dxy -0.000503 -0.000266 0.000834 0.001657 0.000690 -0.002053 8C 2dz2 0.033520 0.017986 0.013835 -0.002954 0.044294 -0.001927 8C 2dxz -0.019481 0.006275 0.005137 0.003356 0.011465 0.016839 8C 2dyz 0.006593 -0.049035 0.012786 -0.050824 -0.052453 0.008147 8C 2dx2y2 0.036594 -0.001087 0.030300 0.015290 0.062066 -0.002342 8C 2dxy 0.013803 -0.009048 -0.005452 -0.020470 0.006254 0.008705 8C 1f0 -0.001709 -0.002356 0.000850 -0.007169 -0.005650 0.003946 8C 1f+1 -0.016358 -0.008798 -0.003331 -0.001131 -0.005183 0.004451 8C 1f-1 -0.001497 0.004016 -0.002649 0.009442 0.004314 -0.004192 8C 1f+2 0.002860 -0.000997 0.004566 -0.013503 -0.003027 0.007040 8C 1f-2 0.006567 0.008144 0.000093 0.006921 0.004022 -0.005376 8C 1f+3 -0.000180 -0.001260 -0.002777 0.003118 -0.002245 -0.001989 8C 1f-3 0.001988 0.005806 -0.002233 0.007950 0.003001 -0.003923 9C 1s -0.004029 -0.000769 -0.002637 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-0.001549 -0.017469 35O 1f0 0.000220 -0.000624 -0.000909 -0.000124 0.000608 0.000474 35O 1f+1 0.000719 -0.000686 -0.000905 0.000071 0.000111 0.000502 35O 1f-1 0.000439 -0.000399 -0.000503 0.000140 -0.000515 0.000363 35O 1f+2 -0.000571 0.000445 0.000807 0.000484 0.000389 -0.000044 35O 1f-2 -0.000181 0.000052 0.001117 0.000438 -0.000498 -0.000752 35O 1f+3 0.000078 -0.000011 0.000219 0.000138 0.000444 -0.000366 35O 1f-3 0.000848 -0.000280 -0.001826 -0.000588 -0.000352 0.001288 186 187 188 189 190 191 0.47482 0.48236 0.48595 0.48780 0.51219 0.51644 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000027 -0.002082 0.001553 0.000895 0.001386 0.002537 0Cu 2s -0.000447 0.006632 -0.001147 -0.000959 -0.004225 -0.008287 0Cu 3s -0.001133 -0.016311 0.018723 0.010274 0.011205 0.019548 0Cu 4s 0.005883 -0.025684 -0.025670 -0.011257 0.015268 0.034521 0Cu 5s -0.107827 0.177348 1.223054 0.607985 0.119464 0.059802 0Cu 6s -0.007966 0.056452 -0.703134 -0.355870 -0.019165 -0.233177 0Cu 1pz -0.038828 0.004959 0.006235 0.000769 0.009139 -0.013068 0Cu 1px -0.012499 -0.008271 0.005948 0.002409 0.007707 0.000740 0Cu 1py -0.004400 -0.000050 -0.030693 -0.012988 -0.012010 -0.011108 0Cu 2pz 0.110495 -0.013668 -0.017470 -0.000970 -0.029027 0.039519 0Cu 2px 0.035628 0.023542 -0.018685 -0.007374 -0.023298 -0.002170 0Cu 2py 0.012299 0.000192 0.086611 0.036453 0.035731 0.033695 0Cu 3pz 0.036366 -0.008570 -0.009113 -0.014403 0.025957 -0.013332 0Cu 3px 0.011030 0.008981 0.014082 0.003525 0.008566 0.000774 0Cu 3py 0.006581 -0.000488 0.038625 0.018740 -0.006019 -0.012162 0Cu 1dz2 -0.008198 0.002332 0.001676 -0.005609 -0.012522 0.011444 0Cu 1dxz 0.003557 -0.015070 -0.002492 -0.011006 0.009902 -0.028442 0Cu 1dyz 0.002653 -0.000651 -0.011121 0.013426 0.003914 0.000001 0Cu 1dx2y2 -0.002852 0.004499 0.014263 -0.002081 0.022401 0.019758 0Cu 1dxy 0.001330 -0.009420 0.005365 0.006755 -0.003028 -0.017936 0Cu 2dz2 -0.010953 0.006018 -0.000806 -0.002901 0.002352 0.001501 0Cu 2dxz 0.007318 -0.013781 -0.001628 -0.005617 -0.007338 -0.007607 0Cu 2dyz -0.000745 0.002335 -0.008071 0.011709 -0.002460 -0.000767 0Cu 2dx2y2 0.000271 0.003268 0.008340 0.000109 0.004239 0.012139 0Cu 2dxy -0.001916 -0.003872 0.003167 0.005425 0.004928 0.000192 0Cu 3dz2 0.066950 -0.048647 0.015058 -0.014027 -0.063096 0.018305 0Cu 3dxz -0.051586 0.061453 -0.003155 0.003918 0.076644 -0.040800 0Cu 3dyz 0.034275 -0.049293 0.044968 -0.077014 0.015314 0.004371 0Cu 3dx2y2 -0.009385 -0.010423 0.000825 -0.005600 0.044352 -0.012687 0Cu 3dxy 0.026006 -0.017817 -0.005741 -0.036205 -0.041901 -0.050614 0Cu 4pz -0.760108 0.115541 0.204739 0.252754 -0.362218 0.106857 0Cu 4px -0.217928 -0.211095 -0.315167 -0.102407 -0.167358 -0.094312 0Cu 4py -0.113447 0.014151 -0.816896 -0.390576 0.025113 0.096936 0Cu 4dz2 -0.663011 -0.394281 0.546250 0.400291 0.282564 0.262575 0Cu 4dxz 0.915326 -0.360675 0.921895 0.318315 0.325631 0.626359 0Cu 4dyz 0.391265 -1.924095 0.030096 -0.449554 0.209394 -0.001683 0Cu 4dx2y2 0.388532 -0.574187 -1.662426 -0.902776 -0.472410 -0.737022 0Cu 4dxy 0.223978 -0.721415 0.493090 0.081038 -0.083653 -0.231491 0Cu 1f0 -0.000367 0.000113 0.000635 -0.000077 0.002205 0.000144 0Cu 1f+1 -0.000439 -0.000758 0.000084 -0.000299 0.000987 -0.000721 0Cu 1f-1 0.001360 0.000263 -0.000022 0.000120 -0.000290 0.001814 0Cu 1f+2 -0.000891 0.000107 0.000457 0.000185 0.001117 -0.000749 0Cu 1f-2 0.000028 -0.000521 0.000299 -0.000017 0.000311 0.000383 0Cu 1f+3 0.000520 -0.000259 -0.000258 -0.000104 -0.000891 -0.000048 0Cu 1f-3 0.000089 0.000232 -0.000098 -0.000013 -0.000509 -0.001054 1Cu 1s 0.000107 0.002010 0.001769 0.000778 0.001637 0.002593 1Cu 2s -0.000889 -0.006297 -0.001778 -0.000581 -0.005057 -0.008224 1Cu 3s -0.000100 0.015949 0.020507 0.009362 0.013115 0.020416 1Cu 4s 0.007779 0.024106 -0.023594 -0.012703 0.019005 0.032484 1Cu 5s -0.107250 -0.175734 1.187878 0.625322 0.072555 0.140168 1Cu 6s -0.035253 -0.043450 -0.688513 -0.385620 -0.032581 -0.158380 1Cu 1pz 0.038622 0.006204 -0.005959 -0.001350 -0.009013 0.017307 1Cu 1px 0.011694 -0.007879 -0.006952 -0.001814 -0.008838 0.002237 1Cu 1py 0.004311 -0.000464 0.030695 0.013040 0.013563 0.005452 1Cu 2pz -0.110516 -0.017372 0.016809 0.002588 0.028928 -0.052079 1Cu 2px -0.033512 0.022419 0.021643 0.005758 0.026620 -0.006099 1Cu 2py -0.012062 0.001325 -0.087062 -0.036769 -0.040365 -0.018476 1Cu 3pz -0.032683 -0.008300 0.007890 0.015345 -0.028588 0.014638 1Cu 3px -0.009200 0.008803 -0.013604 -0.004811 -0.008189 -0.006081 1Cu 3py -0.006685 0.000391 -0.036213 -0.018041 0.005935 0.029689 1Cu 1dz2 -0.009344 -0.001967 0.002294 -0.006234 -0.010006 -0.003048 1Cu 1dxz 0.005067 0.014755 -0.001790 -0.012457 0.007208 -0.005247 1Cu 1dyz 0.003940 0.001510 -0.010955 0.012799 0.001438 -0.001411 1Cu 1dx2y2 -0.003422 -0.005444 0.012829 -0.002584 0.018402 0.018001 1Cu 1dxy 0.001533 0.009062 0.007120 0.005721 0.001128 0.000666 1Cu 2dz2 -0.011328 -0.005846 -0.000801 -0.002823 0.004276 -0.007534 1Cu 2dxz 0.008070 0.013525 -0.001073 -0.006689 -0.009423 0.007842 1Cu 2dyz 0.000097 -0.001205 -0.007829 0.011145 -0.004020 -0.003269 1Cu 2dx2y2 -0.000168 -0.003681 0.007549 -0.000009 0.001619 0.009325 1Cu 2dxy -0.001911 0.004021 0.004112 0.004669 0.007345 0.016391 1Cu 3dz2 0.065898 0.045947 0.018168 -0.019255 -0.069153 0.040286 1Cu 3dxz -0.052406 -0.062558 -0.005582 0.008732 0.081673 -0.081461 1Cu 3dyz 0.031394 0.037667 0.048088 -0.082308 0.018123 0.017366 1Cu 3dx2y2 -0.007714 0.010926 0.002066 -0.006619 0.051112 0.000654 1Cu 3dxy 0.026406 0.012961 -0.005639 -0.037178 -0.046012 -0.108085 1Cu 4pz 0.759112 0.122245 -0.185448 -0.265472 0.412955 -0.221539 1Cu 4px 0.202653 -0.208718 0.287789 0.123774 0.151170 0.176548 1Cu 4py 0.123960 -0.001190 0.824589 0.400622 -0.016788 -0.498361 1Cu 4dz2 -0.672330 0.390851 0.583573 0.369008 0.288860 0.140798 1Cu 4dxz 0.884281 0.358413 0.967722 0.285206 0.339448 0.647243 1Cu 4dyz 0.355775 1.912057 0.138614 -0.611582 0.191449 0.056642 1Cu 4dx2y2 0.418921 0.594036 -1.663055 -0.933389 -0.501956 -0.528779 1Cu 4dxy 0.227472 0.713165 0.524924 0.028214 -0.066187 -0.245582 1Cu 1f0 0.000411 0.000170 -0.000632 0.000068 -0.002308 -0.000266 1Cu 1f+1 0.000498 -0.000733 -0.000161 0.000361 -0.001106 0.000841 1Cu 1f-1 -0.001368 0.000198 0.000051 -0.000134 0.000301 -0.002285 1Cu 1f+2 0.000841 0.000136 -0.000468 -0.000206 -0.001151 0.000633 1Cu 1f-2 -0.000022 -0.000548 -0.000315 0.000081 -0.000297 -0.000426 1Cu 1f+3 -0.000508 -0.000289 0.000220 0.000130 0.000861 -0.000277 1Cu 1f-3 -0.000105 0.000236 0.000113 -0.000018 0.000520 0.001734 2C 1s -0.004870 -0.003906 0.010760 -0.017817 0.004965 0.004269 2C 2s -0.010430 -0.008574 0.022421 -0.037137 0.011730 0.008847 2C 3s -0.007906 -0.006698 0.032807 -0.033042 -0.020245 0.007738 2C 4s 0.227090 0.180655 -0.681285 1.021901 -0.007282 -0.264689 2C 5s -0.432355 1.123891 7.359127 -8.660702 0.290568 4.429785 2C 1pz 0.005534 0.014952 0.031001 -0.020814 0.030606 -0.025163 2C 1px -0.148239 -0.040289 -0.065434 -0.036564 -0.048028 0.063197 2C 1py 0.027645 -0.040052 0.009728 0.001200 -0.004017 0.022611 2C 2pz 0.022630 0.055370 0.148788 -0.211621 0.167948 -0.056236 2C 2px -0.578440 -0.155582 -0.248943 -0.173461 -0.109094 0.200463 2C 2py 0.105568 -0.140968 0.058142 -0.076516 0.051252 0.088264 2C 3pz -0.023052 0.450608 1.853006 -1.521047 -0.065123 1.460474 2C 3px 1.028271 0.016222 0.747694 -0.331509 0.659795 0.112490 2C 3py -0.396280 0.469951 0.596669 -0.927691 0.199794 0.402495 2C 1dz2 -0.000090 0.000978 0.000275 -0.002864 0.002046 0.001202 2C 1dxz -0.003433 0.002873 0.001679 -0.001081 -0.002855 0.001908 2C 1dyz 0.003246 0.000097 0.001100 0.000169 0.000022 0.000160 2C 1dx2y2 0.001441 -0.000425 -0.000082 0.002233 -0.000686 -0.002080 2C 1dxy -0.002862 0.000898 -0.002023 0.000152 -0.000713 0.001640 2C 2dz2 -0.026979 -0.019616 -0.024306 -0.056383 -0.011373 0.094480 2C 2dxz 0.041594 0.029986 0.052951 0.008174 0.073399 -0.136550 2C 2dyz -0.017239 -0.007888 0.032649 -0.085712 0.044910 0.016828 2C 2dx2y2 -0.004789 -0.004562 -0.006016 0.000047 0.018118 -0.013183 2C 2dxy 0.025828 0.030942 0.059762 0.000049 -0.001380 -0.061017 2C 1f0 -0.006092 -0.001859 -0.006008 -0.000481 -0.004594 0.009827 2C 1f+1 0.002566 0.001502 0.004468 -0.001946 0.005162 -0.008770 2C 1f-1 0.006515 0.002618 -0.001051 0.002759 0.001033 -0.000005 2C 1f+2 0.007895 0.000207 0.004991 0.003365 0.001945 -0.003626 2C 1f-2 0.002406 0.000977 -0.003212 0.007005 -0.000057 -0.004922 2C 1f+3 -0.005543 -0.005215 0.000849 -0.007981 0.001604 0.001112 2C 1f-3 -0.005110 0.002369 -0.005429 0.003414 -0.003702 0.001347 3C 1s 0.006220 -0.001936 -0.007351 0.019647 0.004192 0.008547 3C 2s 0.013572 -0.004528 -0.015278 0.041056 0.009335 0.019958 3C 3s 0.004079 0.004373 -0.005417 0.047061 -0.011312 -0.042081 3C 4s -0.246352 0.034186 0.375228 -1.170542 -0.072458 0.012952 3C 5s -0.073772 1.805586 -2.449539 10.859295 2.719647 2.279843 3C 1pz -0.056435 -0.030332 -0.051747 -0.021365 0.033992 0.042432 3C 1px -0.077973 0.046355 0.131255 0.073264 -0.065618 -0.011633 3C 1py -0.066795 0.004630 0.028659 -0.021137 -0.027020 -0.013607 3C 2pz -0.210885 -0.118198 -0.224411 -0.008625 0.167520 0.258369 3C 2px -0.307427 0.188700 0.459728 0.309895 -0.183131 0.062843 3C 2py -0.274180 0.020690 0.211221 -0.179352 -0.153071 -0.182126 3C 3pz 0.626584 0.284647 0.186071 1.098839 0.255058 0.039536 3C 3px 0.442188 0.238765 -0.967439 0.211838 0.436172 0.622151 3C 3py 0.643678 -0.521273 0.045708 -2.439370 -0.748564 -0.818765 3C 1dz2 0.000311 0.000707 -0.002357 -0.000965 0.001400 -0.000592 3C 1dxz -0.001305 -0.000493 0.001930 0.002934 -0.001606 0.000791 3C 1dyz 0.003167 -0.001011 0.001659 0.001104 -0.000955 -0.002196 3C 1dx2y2 -0.002676 -0.002681 0.002443 -0.002299 -0.001921 -0.001961 3C 1dxy -0.000045 0.001460 -0.000856 -0.001601 -0.000993 0.001579 3C 2dz2 -0.018111 0.016138 0.030320 -0.012396 -0.049994 -0.025503 3C 2dxz 0.023501 -0.023101 -0.036818 -0.005736 0.063126 -0.021747 3C 2dyz -0.011872 -0.011341 0.014114 -0.095167 0.042137 -0.032601 3C 2dx2y2 0.012088 -0.011951 -0.017519 -0.049466 0.057437 -0.062085 3C 2dxy -0.029739 0.022949 0.092299 0.011182 -0.164533 -0.065328 3C 1f0 0.006857 -0.001721 -0.005401 -0.002876 0.003234 -0.002558 3C 1f+1 0.000637 0.003224 0.007414 -0.005334 -0.004860 -0.006354 3C 1f-1 -0.005837 0.002242 0.004577 -0.003313 -0.000041 -0.001727 3C 1f+2 0.004773 0.000298 -0.002936 0.006995 0.005021 0.000114 3C 1f-2 -0.003087 -0.001658 0.000706 -0.001471 -0.003059 -0.001253 3C 1f+3 0.004432 -0.001971 -0.010938 -0.009766 0.011734 0.001888 3C 1f-3 -0.003373 0.000446 -0.000471 -0.005998 0.006367 -0.000067 4C 1s 0.003199 0.000504 -0.011313 0.017307 0.003583 -0.002294 4C 2s 0.006883 0.001479 -0.022539 0.039413 0.009071 -0.002693 4C 3s 0.023967 -0.012581 -0.058329 -0.099764 -0.032470 -0.048074 4C 4s -0.356722 0.053277 1.007104 -0.430333 -0.008115 0.456990 4C 5s -0.047432 -0.817939 -5.532658 4.884352 -1.049601 -4.187940 4C 1pz 0.017031 -0.016756 -0.038552 0.003756 -0.036794 -0.025600 4C 1px -0.000197 -0.037061 0.036514 0.036839 -0.006464 -0.084988 4C 1py -0.016584 -0.004579 -0.028956 0.016950 -0.021332 -0.053132 4C 2pz -0.056471 -0.106116 -0.050765 0.035439 -0.126739 0.070645 4C 2px 0.113889 0.071502 0.131313 0.004608 0.304599 -0.506860 4C 2py -0.032375 0.005195 -0.042479 0.033889 0.058610 -0.170911 4C 3pz -0.161110 0.776289 3.063518 -3.268795 0.174877 2.032121 4C 3px 0.166750 1.372428 0.698100 -0.566799 -0.071281 0.295390 4C 3py 0.142499 0.893442 2.444054 -2.256156 0.057616 1.410447 4C 1dz2 0.000631 0.000218 0.002662 -0.001194 -0.001737 -0.002261 4C 1dxz 0.004376 -0.000743 -0.006239 -0.002761 0.002042 0.000273 4C 1dyz -0.002893 0.000341 0.004677 -0.007872 0.002955 0.004709 4C 1dx2y2 -0.000680 -0.000430 0.003504 0.000585 0.002499 0.004444 4C 1dxy 0.002394 0.000865 0.003207 -0.003308 0.002599 0.004310 4C 2dz2 0.007693 -0.008205 0.007457 0.048928 -0.099289 0.143781 4C 2dxz 0.065883 -0.001893 0.008061 -0.010786 0.093172 -0.176685 4C 2dyz 0.027084 0.023018 0.015490 0.047740 -0.088538 -0.020822 4C 2dx2y2 0.006992 0.009531 0.040971 -0.007266 -0.011866 -0.061084 4C 2dxy -0.032757 -0.016680 0.003826 -0.037048 0.160190 -0.118558 4C 1f0 0.004342 0.000002 -0.000274 -0.002733 0.005131 -0.001494 4C 1f+1 0.000885 -0.001382 -0.005736 -0.003461 -0.004197 0.001147 4C 1f-1 0.001147 0.000916 0.000625 -0.003737 -0.005748 0.003682 4C 1f+2 -0.006039 0.000428 0.003739 0.005785 -0.008532 0.007662 4C 1f-2 -0.002746 -0.000332 -0.001631 -0.004555 0.006606 -0.003580 4C 1f+3 -0.004503 -0.000642 -0.001770 -0.000147 -0.002212 0.007879 4C 1f-3 0.002027 -0.000999 -0.004224 -0.000501 -0.007325 0.010551 5C 1s -0.002407 -0.001778 0.005719 -0.019694 0.000168 0.001300 5C 2s -0.005317 -0.004002 0.014998 -0.042166 0.001335 0.004177 5C 3s -0.020315 0.001024 -0.112090 0.009076 -0.019335 -0.014653 5C 4s 0.290516 0.109468 0.296786 1.092110 0.191829 0.014607 5C 5s 0.607964 -1.025926 0.479349 -7.253158 -2.173190 -2.631412 5C 1pz 0.009634 -0.005495 0.005678 -0.023116 -0.045608 -0.013824 5C 1px 0.020537 0.017744 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0.000950 0.001990 31O 2s -0.014281 0.003709 0.020664 0.013707 0.001715 0.004554 31O 3s 0.027202 -0.014095 -0.013097 -0.035347 0.000512 -0.003330 31O 4s 0.032454 0.015351 -0.167038 0.078758 -0.059538 -0.035741 31O 5s -0.012101 0.122578 -0.387561 -1.217852 0.745466 -0.043433 31O 1pz 0.011252 0.013731 0.017223 0.004053 0.021343 0.071534 31O 1px -0.019319 0.001985 0.001380 -0.003781 0.029751 0.011419 31O 1py 0.022436 -0.015250 -0.029258 -0.001177 -0.093532 0.031980 31O 2pz 0.000095 -0.001422 -0.014268 -0.041738 0.067184 0.117815 31O 2px -0.003806 -0.009120 0.020520 -0.006991 -0.004667 0.010444 31O 2py 0.028150 0.008774 -0.026784 0.047830 -0.175820 0.051543 31O 3pz -0.108371 0.344328 0.026232 0.133481 0.326060 -0.154307 31O 3px -0.008537 -0.058380 0.221186 0.721196 -0.446646 -0.098243 31O 3py 0.218948 -0.422548 0.052045 -0.357614 -0.059016 -0.274466 31O 1dz2 0.000320 -0.000798 0.000787 -0.001819 0.000739 0.003119 31O 1dxz -0.000638 0.000300 0.001264 -0.001775 0.005484 -0.000567 31O 1dyz 0.000819 -0.000509 -0.001572 -0.003413 0.002860 0.000248 31O 1dx2y2 0.001803 0.000472 -0.001454 0.001036 -0.003290 -0.001063 31O 1dxy 0.002418 -0.000694 -0.000550 -0.000015 -0.002245 -0.002402 31O 2dz2 0.007109 -0.002101 0.009145 -0.000909 0.009698 0.009202 31O 2dxz 0.013837 -0.013523 0.020243 0.006173 -0.017114 0.007379 31O 2dyz 0.001230 -0.005319 0.011817 0.000706 0.007281 0.003357 31O 2dx2y2 0.008288 0.010743 -0.009197 -0.004994 0.002060 0.001254 31O 2dxy -0.008874 0.011276 -0.012449 -0.002375 0.020586 0.006866 31O 1f0 0.000333 -0.000719 0.001161 -0.000853 -0.001157 -0.000542 31O 1f+1 -0.000047 -0.000789 0.000221 0.000291 -0.001233 -0.000597 31O 1f-1 0.000526 -0.000708 0.000278 -0.000131 -0.000673 0.000350 31O 1f+2 0.000105 -0.000563 -0.000759 -0.001117 -0.000070 -0.000891 31O 1f-2 -0.000107 0.000880 -0.001921 -0.000944 0.001622 -0.000107 31O 1f+3 0.000044 -0.000289 0.000406 0.000798 -0.000744 -0.000255 31O 1f-3 -0.000418 0.000206 -0.001416 -0.000557 0.001397 -0.000982 32O 1s 0.001502 0.001074 -0.005333 -0.002924 -0.000414 0.000184 32O 2s 0.003429 0.002713 -0.013997 -0.007601 -0.001716 -0.000719 32O 3s -0.001378 -0.007299 0.039951 0.020595 0.014527 0.019345 32O 4s -0.039751 -0.002810 -0.052298 -0.021528 -0.049400 -0.104763 32O 5s 0.032227 0.023738 0.587233 0.287247 0.185727 0.368790 32O 1pz 0.024780 0.141865 0.051606 -0.071609 -0.032235 0.001994 32O 1px 0.011698 0.050217 0.010981 -0.031906 -0.016546 -0.002674 32O 1py -0.005901 0.016229 -0.044189 -0.020234 0.009477 -0.008079 32O 2pz 0.064901 0.333417 0.133228 -0.148777 -0.079726 0.027478 32O 2px 0.035128 0.140990 -0.025624 -0.098262 -0.051214 -0.038251 32O 2py -0.012210 0.043347 -0.114737 -0.055273 0.020679 -0.016969 32O 3pz 0.344030 0.347382 -0.181876 -0.209992 0.037919 -0.019846 32O 3px 0.074339 -0.046931 0.496844 0.230452 0.227905 0.337641 32O 3py 0.029316 -0.070201 0.337656 0.177034 -0.084748 0.013635 32O 1dz2 -0.001201 -0.006048 -0.000134 0.003274 0.000797 0.000540 32O 1dxz 0.001248 0.006009 0.002928 -0.002795 0.000530 0.000420 32O 1dyz -0.004696 -0.010098 -0.001795 0.004961 0.001552 -0.001052 32O 1dx2y2 0.000590 0.003346 0.000933 -0.001334 -0.000013 -0.000182 32O 1dxy -0.001758 -0.002732 -0.002746 0.000838 -0.000599 -0.001541 32O 2dz2 0.007648 0.019971 0.003570 -0.002869 -0.009103 0.009592 32O 2dxz -0.010394 -0.019715 -0.006408 0.002933 0.012038 -0.000085 32O 2dyz 0.017268 0.031068 0.004485 -0.011757 -0.005615 0.009390 32O 2dx2y2 -0.005568 -0.003256 0.001568 0.003224 0.005296 -0.001017 32O 2dxy 0.009661 0.015646 0.003335 -0.005049 0.002933 -0.008143 32O 1f0 0.000441 0.001618 0.000273 -0.000727 -0.000562 0.000183 32O 1f+1 0.000306 0.001891 0.000643 -0.000404 -0.000548 0.000103 32O 1f-1 0.000860 0.002612 0.000667 -0.000514 -0.000808 0.000720 32O 1f+2 0.000364 0.000158 0.000164 -0.000294 0.000769 -0.000220 32O 1f-2 -0.001628 -0.003478 -0.001030 0.000887 0.000648 0.000031 32O 1f+3 0.000172 0.000440 0.000211 -0.000016 -0.000171 -0.000228 32O 1f-3 0.000604 0.001539 -0.000311 -0.000818 -0.000609 0.000335 33O 1s -0.005968 -0.001182 0.000377 -0.002834 0.000233 -0.001660 33O 2s -0.014052 -0.003782 0.001128 -0.007957 0.000251 -0.003906 33O 3s 0.013100 0.020803 -0.005092 0.032076 0.001628 0.011573 33O 4s 0.077226 -0.067042 0.040326 -0.096124 -0.042789 0.016508 33O 5s 0.466259 0.352590 -0.528865 0.490725 0.549682 -1.075108 33O 1pz -0.036837 -0.007005 0.019313 0.019507 -0.021621 -0.020581 33O 1px -0.007387 0.030390 -0.024787 -0.018889 -0.010317 -0.040549 33O 1py -0.043632 -0.003803 -0.009401 -0.010534 0.083689 -0.040808 33O 2pz -0.055739 0.025887 -0.009798 0.026960 -0.001519 -0.115590 33O 2px -0.031370 0.037742 -0.015609 0.004052 -0.054202 0.025429 33O 2py -0.053205 0.012960 -0.046068 -0.015307 0.153627 -0.101865 33O 3pz 0.318456 -0.499195 0.327106 -0.151330 0.289732 -0.109213 33O 3px -0.276007 0.114606 0.114574 -0.285967 -0.349384 0.493716 33O 3py 0.068276 -0.273629 0.360340 -0.087868 -0.418157 0.199443 33O 1dz2 -0.002184 0.000798 -0.001817 -0.001128 -0.000554 0.000360 33O 1dxz 0.001702 0.000583 -0.000115 0.001255 0.003911 -0.003950 33O 1dyz -0.003083 0.000593 -0.001124 -0.002271 0.000313 -0.000048 33O 1dx2y2 0.000734 -0.001115 0.000517 -0.002298 -0.002619 0.001979 33O 1dxy 0.001065 -0.000649 0.001191 -0.000223 -0.003851 -0.001618 33O 2dz2 0.003702 0.003042 -0.007595 -0.009271 -0.005722 -0.006177 33O 2dxz -0.016694 0.012957 -0.000947 0.014397 -0.021775 0.029781 33O 2dyz 0.004059 0.003506 -0.004179 -0.003992 -0.005527 -0.004998 33O 2dx2y2 0.016866 -0.010278 -0.008025 -0.012070 -0.000795 -0.012963 33O 2dxy -0.004352 0.002568 -0.004502 -0.000776 -0.006038 0.008582 33O 1f0 -0.000505 0.000382 0.000777 0.000737 0.000443 0.000976 33O 1f+1 -0.000951 0.001044 -0.000191 0.000603 -0.000909 0.001392 33O 1f-1 0.000447 -0.000783 0.001158 -0.000770 0.000272 0.000797 33O 1f+2 0.000925 -0.000724 -0.000185 -0.000901 0.001194 -0.002066 33O 1f-2 -0.001085 0.000485 -0.000266 -0.000256 -0.000091 0.000938 33O 1f+3 0.000305 -0.000336 -0.000061 -0.000974 0.000547 -0.000175 33O 1f-3 -0.000353 0.000571 -0.000390 -0.000124 -0.000822 0.000939 34O 1s 0.002034 -0.002638 -0.005075 0.000870 0.001384 0.001742 34O 2s 0.004913 -0.007063 -0.012591 0.003056 0.003979 0.003544 34O 3s -0.005980 0.021411 0.024788 -0.021668 -0.010999 0.008303 34O 4s -0.014492 -0.021497 0.009087 0.107943 0.050616 -0.066730 34O 5s -0.216335 0.187661 0.401637 -0.590705 -1.068094 -0.463791 34O 1pz 0.006916 0.006523 0.003660 -0.009901 -0.007390 -0.075163 34O 1px -0.010693 -0.036648 0.003272 0.001805 -0.004122 0.036058 34O 1py -0.028373 0.014452 0.034182 -0.001199 0.080785 -0.056933 34O 2pz 0.027696 0.028029 0.027777 -0.023767 -0.031340 -0.150680 34O 2px -0.008010 -0.023153 -0.000949 -0.002143 -0.082035 -0.014545 34O 2py -0.054791 -0.022488 0.056171 0.034087 0.169065 -0.065782 34O 3pz -0.098546 -0.259766 -0.143988 0.310790 0.250964 0.592110 34O 3px -0.274238 -0.440626 0.344682 0.084408 -0.491616 -0.131130 34O 3py 0.256605 0.436828 -0.038277 -0.462061 -0.541857 0.021848 34O 1dz2 -0.001899 -0.000013 0.001846 -0.001041 -0.003031 0.000732 34O 1dxz 0.000896 0.001241 -0.000386 -0.001782 -0.000315 -0.002745 34O 1dyz 0.000051 0.000546 0.003263 -0.000297 -0.000601 -0.000399 34O 1dx2y2 -0.000672 -0.000164 -0.000800 0.001112 0.004710 0.000328 34O 1dxy -0.003302 -0.000343 0.002661 0.000657 0.001077 -0.001726 34O 2dz2 -0.005392 0.007361 -0.000399 -0.011721 0.012997 0.005213 34O 2dxz -0.002637 0.002076 0.003578 -0.001064 -0.001611 0.003075 34O 2dyz 0.004692 -0.003745 0.005619 0.006584 -0.013161 0.006963 34O 2dx2y2 -0.016034 -0.012634 0.004041 0.010702 -0.018029 -0.030631 34O 2dxy 0.001718 0.000216 0.004475 -0.004825 0.003405 0.013627 34O 1f0 0.000350 0.000530 -0.000350 -0.000726 -0.000354 -0.000977 34O 1f+1 0.000982 0.000982 0.000097 -0.001008 0.000963 0.001652 34O 1f-1 -0.000726 -0.000333 0.000236 0.000098 -0.000183 -0.000641 34O 1f+2 -0.000056 0.000239 0.000950 -0.000698 -0.000584 0.000066 34O 1f-2 0.000163 0.000216 -0.000242 -0.000852 -0.001063 -0.001071 34O 1f+3 -0.000029 0.000304 0.000396 -0.000315 0.002051 0.001696 34O 1f-3 -0.000241 -0.001356 0.000536 0.001085 -0.001158 -0.000228 35O 1s 0.007530 0.000253 0.006148 0.001945 0.001292 -0.001332 35O 2s 0.017934 0.001163 0.015699 0.003774 0.002337 -0.004226 35O 3s -0.023727 -0.011024 -0.035323 0.011348 0.013531 0.019012 35O 4s -0.088317 0.031311 0.044113 -0.132764 -0.087649 -0.093748 35O 5s -0.208496 0.154365 -1.015343 0.496230 -0.422488 0.581342 35O 1pz 0.029029 0.007356 0.000456 -0.007073 0.032507 0.097263 35O 1px 0.011850 0.022125 -0.001100 -0.013565 0.067861 0.042612 35O 1py 0.036698 -0.007923 -0.009295 0.016224 -0.067555 0.035696 35O 2pz 0.033435 -0.000211 -0.041093 0.012243 0.032839 0.169477 35O 2px 0.022659 0.021843 -0.029439 -0.017125 0.043335 0.095704 35O 2py 0.032368 -0.021580 -0.037505 0.047580 -0.169682 0.068910 35O 3pz 0.172163 0.107740 0.571881 -0.318579 0.012947 -0.507285 35O 3px -0.080479 0.302521 -0.270744 0.217318 -0.395706 0.377355 35O 3py 0.025753 0.269246 0.171410 -0.233334 0.393252 0.058776 35O 1dz2 0.001485 -0.000687 0.001026 0.000818 -0.001449 0.002213 35O 1dxz -0.000418 0.000309 -0.000248 0.001006 0.001433 0.004102 35O 1dyz 0.002886 0.000355 0.001173 -0.001572 0.000732 -0.000567 35O 1dx2y2 -0.002333 0.001181 0.000649 -0.003400 0.003464 -0.005604 35O 1dxy 0.000672 0.000287 0.002456 -0.000773 -0.001232 -0.004809 35O 2dz2 -0.005661 -0.014490 0.014503 0.004687 0.025646 -0.014399 35O 2dxz 0.003642 -0.001606 0.011223 0.002986 -0.005215 0.003909 35O 2dyz 0.000537 -0.005834 -0.005516 -0.002490 -0.006431 -0.027717 35O 2dx2y2 -0.006700 0.013341 0.002224 -0.007704 -0.013476 -0.000763 35O 2dxy -0.006232 0.013368 -0.000409 -0.004674 -0.016589 0.002223 35O 1f0 0.000446 -0.000280 -0.000475 -0.000132 -0.000120 -0.000298 35O 1f+1 0.000382 -0.000691 0.000703 0.000713 0.000850 -0.001386 35O 1f-1 0.000642 -0.000112 0.001181 -0.000530 0.001043 0.000334 35O 1f+2 0.000031 0.000309 -0.000701 0.000495 -0.001217 0.000566 35O 1f-2 -0.000155 0.000504 0.000587 -0.000477 0.000179 0.000028 35O 1f+3 -0.000076 0.000199 0.000128 0.000252 0.000811 -0.000003 35O 1f-3 0.000152 -0.001133 0.000857 0.001149 0.001964 -0.001579 192 193 194 195 196 197 0.51758 0.51964 0.52684 0.52965 0.53053 0.54341 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000638 -0.000097 -0.001904 0.002993 -0.000280 0.000617 0Cu 2s 0.001803 0.000101 0.010376 -0.015077 0.001163 -0.002054 0Cu 3s -0.005402 -0.001115 -0.007570 0.013974 -0.001733 0.004685 0Cu 4s -0.005061 0.001375 -0.077887 0.104777 -0.006926 0.008685 0Cu 5s -0.164895 0.038316 1.085863 -1.800550 0.096148 -0.169956 0Cu 6s -0.146739 0.084205 -0.417572 0.985897 -0.019510 -0.237841 0Cu 1pz 0.010393 -0.010875 0.006435 0.001773 0.002133 -0.038536 0Cu 1px 0.005267 -0.002430 -0.019908 0.002014 -0.001085 -0.011415 0Cu 1py -0.007400 -0.009550 0.009647 0.015074 -0.000066 -0.007847 0Cu 2pz -0.030556 0.029507 -0.017947 -0.005838 -0.006163 0.109661 0Cu 2px -0.014563 0.006460 0.054926 -0.003333 0.002914 0.032772 0Cu 2py 0.019062 0.027098 -0.027895 -0.045843 0.000251 0.021750 0Cu 3pz 0.002602 0.031011 -0.010237 0.006570 -0.001572 0.039688 0Cu 3px -0.010035 0.008966 0.040700 -0.028233 0.002952 0.008613 0Cu 3py 0.034099 0.008727 -0.004533 0.018089 -0.000291 0.016690 0Cu 1dz2 0.019354 0.012554 -0.005254 -0.006587 -0.001069 -0.035664 0Cu 1dxz -0.026257 -0.019189 -0.024758 -0.003300 0.009582 0.055183 0Cu 1dyz 0.003824 -0.018927 0.006479 -0.008159 -0.042768 0.017657 0Cu 1dx2y2 -0.002499 -0.023962 0.020783 0.003627 0.009358 0.034518 0Cu 1dxy -0.026589 0.033554 -0.016526 0.021490 -0.018010 -0.013115 0Cu 2dz2 0.013644 0.014112 -0.002846 -0.004414 -0.001650 -0.020804 0Cu 2dxz -0.021670 -0.019159 -0.017020 -0.003671 0.006763 0.029030 0Cu 2dyz 0.005366 -0.012694 0.002246 -0.002140 -0.022196 0.012167 0Cu 2dx2y2 0.001630 -0.017919 0.015827 0.008554 0.006348 0.022089 0Cu 2dxy -0.028320 0.020862 -0.008271 0.001145 -0.010389 -0.013503 0Cu 3dz2 -0.039868 -0.064144 0.023515 0.008350 0.001536 0.051914 0Cu 3dxz 0.077366 0.075218 0.070571 0.011467 -0.017959 -0.060768 0Cu 3dyz -0.025323 0.023131 0.008703 -0.009131 0.014292 -0.033172 0Cu 3dx2y2 -0.020556 0.055613 -0.078385 -0.042649 -0.021173 -0.059710 0Cu 3dxy 0.117602 -0.050756 -0.003402 0.078188 0.010873 0.056119 0Cu 4pz -0.188962 -0.698327 0.164678 -0.099744 0.045595 -0.675464 0Cu 4px 0.188641 -0.247796 -0.845332 0.520649 -0.053210 -0.099764 0Cu 4py -0.742946 0.005228 0.046705 -0.190734 -0.020824 -0.426675 0Cu 4dz2 0.114838 -0.207411 -0.196890 -0.320122 -0.089888 -0.447826 0Cu 4dxz -0.193240 0.112107 -0.349065 -0.520108 0.068311 1.083566 0Cu 4dyz -0.154782 -0.111046 0.049590 -0.038980 -0.034437 0.120777 0Cu 4dx2y2 -0.171951 0.109938 0.358356 0.738638 0.008779 0.007115 0Cu 4dxy 0.093975 0.251132 0.059939 -0.291254 0.005881 -0.019163 0Cu 1f0 -0.000336 0.001132 -0.000124 -0.000271 -0.000360 -0.000213 0Cu 1f+1 0.000295 0.001015 0.000013 -0.000587 0.000559 0.000331 0Cu 1f-1 -0.001322 -0.000231 -0.000327 -0.001015 -0.000697 0.000231 0Cu 1f+2 0.000073 0.000139 -0.000128 -0.001135 -0.000435 -0.000481 0Cu 1f-2 -0.000218 -0.000001 -0.000121 -0.000823 0.001196 -0.000203 0Cu 1f+3 -0.000521 -0.000128 -0.000004 -0.000888 -0.000060 0.000241 0Cu 1f-3 0.001444 -0.000039 0.000204 0.000189 -0.000632 0.000391 1Cu 1s -0.000960 0.000222 0.002020 0.002957 0.000064 -0.000573 1Cu 2s 0.003516 -0.000627 -0.011197 -0.014476 -0.000325 0.001991 1Cu 3s -0.006750 0.001876 0.007725 0.014532 0.000294 -0.004213 1Cu 4s -0.017932 0.001772 0.085719 0.098882 0.002458 -0.009089 1Cu 5s 0.159450 -0.080605 -1.249084 -1.693913 -0.026013 0.193320 1Cu 6s 0.228896 -0.051965 0.510889 0.919685 -0.024177 0.213772 1Cu 1pz 0.001095 -0.011887 0.006473 -0.002041 0.002163 -0.038297 1Cu 1px 0.004634 -0.002993 -0.019784 -0.000560 -0.000862 -0.011265 1Cu 1py -0.011607 -0.009433 0.007827 -0.016719 0.000596 -0.007533 1Cu 2pz -0.002482 0.032918 -0.018037 0.006657 -0.006275 0.109303 1Cu 2px -0.012840 0.008137 0.054449 -0.000616 0.002389 0.032504 1Cu 2py 0.032807 0.026963 -0.022534 0.050821 -0.001744 0.020891 1Cu 3pz -0.006996 0.026835 -0.010631 -0.006964 -0.001482 0.039010 1Cu 3px -0.008339 0.008768 0.042459 0.024473 0.001521 0.007581 1Cu 3py 0.018534 0.007112 -0.005653 -0.018442 0.000197 0.016544 1Cu 1dz2 -0.021406 -0.013521 0.005221 -0.005722 0.000204 0.035119 1Cu 1dxz 0.036044 0.019928 0.023882 -0.006719 -0.008980 -0.054282 1Cu 1dyz -0.003160 0.018427 -0.006644 -0.005978 0.039379 -0.017294 1Cu 1dx2y2 -0.008900 0.024528 -0.020863 0.003403 -0.009906 -0.033677 1Cu 1dxy 0.031688 -0.031959 0.017883 0.019781 0.015677 0.012322 1Cu 2dz2 -0.010917 -0.013713 0.002923 -0.003611 0.001022 0.019459 1Cu 2dxz 0.020361 0.018053 0.016465 -0.006167 -0.006277 -0.026894 1Cu 2dyz -0.004010 0.011999 -0.001622 -0.001327 0.019424 -0.011995 1Cu 2dx2y2 -0.008296 0.017569 -0.014967 0.008551 -0.007007 -0.020859 1Cu 2dxy 0.022596 -0.019957 0.007468 0.000396 0.009064 0.013253 1Cu 3dz2 0.019473 0.058474 -0.025883 0.006763 -0.007151 -0.046025 1Cu 3dxz -0.035920 -0.067180 -0.073140 0.020386 0.017685 0.053417 1Cu 3dyz 0.019232 -0.023576 -0.013552 -0.007235 -0.024532 0.037313 1Cu 3dx2y2 0.025600 -0.053208 0.077028 -0.044049 0.022489 0.056673 1Cu 3dxy -0.067856 0.052401 0.013955 0.076985 -0.017053 -0.057538 1Cu 4pz -0.061828 -0.646747 0.173333 0.113630 0.046110 -0.712634 1Cu 4px 0.119497 -0.247473 -0.883886 -0.438126 -0.026279 -0.097529 1Cu 4py -0.519916 0.021437 0.068977 0.169336 -0.023318 -0.430576 1Cu 4dz2 -0.240025 0.203032 0.149818 -0.352519 0.113400 0.440947 1Cu 4dxz -0.163323 -0.096687 0.300592 -0.581753 -0.050871 -1.067842 1Cu 4dyz 0.115560 0.135623 -0.076283 -0.021006 0.050937 -0.161386 1Cu 4dx2y2 0.503407 -0.101578 -0.273620 0.818909 -0.019564 -0.038244 1Cu 4dxy 0.079112 -0.254060 -0.081444 -0.273654 0.015672 0.018595 1Cu 1f0 -0.000215 0.000985 -0.000030 0.000218 -0.000355 -0.000199 1Cu 1f+1 -0.000205 0.000940 0.000066 0.000578 0.000520 0.000399 1Cu 1f-1 -0.000003 -0.000058 -0.000222 0.001020 -0.000739 0.000197 1Cu 1f+2 -0.000375 0.000038 -0.000032 0.001135 -0.000490 -0.000516 1Cu 1f-2 0.000058 0.000020 -0.000059 0.000867 0.001151 -0.000189 1Cu 1f+3 -0.000456 -0.000022 0.000046 0.000912 -0.000117 0.000236 1Cu 1f-3 0.000576 -0.000049 0.000146 -0.000239 -0.000635 0.000404 2C 1s -0.009227 -0.010794 0.004535 0.013371 0.000880 -0.009667 2C 2s -0.023670 -0.025339 0.009769 0.031141 0.002009 -0.021055 2C 3s 0.088108 0.061349 0.004728 -0.062045 -0.001928 0.033033 2C 4s -0.511166 -0.086390 -0.279495 -0.020204 -0.020439 0.204888 2C 5s 5.383383 -0.908919 2.502675 1.476797 -0.127927 -7.991016 2C 1pz -0.056626 -0.019925 0.034518 0.027061 0.044616 -0.004649 2C 1px -0.032055 -0.006229 -0.100889 0.005632 -0.143837 -0.014866 2C 1py -0.028005 -0.044294 -0.029029 0.030977 -0.024432 -0.025251 2C 2pz -0.447077 -0.262527 0.137393 0.355788 0.164074 -0.206763 2C 2px -0.146805 -0.046404 -0.319858 0.078077 -0.496707 -0.081405 2C 2py -0.247997 -0.341273 -0.092708 0.287699 -0.072568 -0.224041 2C 3pz 1.482469 -0.235940 0.325401 0.317044 -0.413778 -2.314109 2C 3px 0.563111 0.076057 0.783454 -0.049278 1.066181 -0.482163 2C 3py 0.597574 -0.365867 0.355655 0.074979 0.189541 -0.901017 2C 1dz2 0.002777 -0.000649 0.000184 0.000863 -0.001583 -0.003876 2C 1dxz 0.002641 0.000298 0.000437 -0.000189 0.002176 -0.000916 2C 1dyz -0.001499 -0.001749 0.001383 0.003113 0.000780 -0.004716 2C 1dx2y2 -0.001767 -0.000681 0.000137 0.000423 0.001493 0.001345 2C 1dxy -0.001985 -0.000820 -0.001470 -0.000447 -0.000159 -0.000740 2C 2dz2 -0.062760 -0.133414 -0.083073 0.066765 -0.042930 -0.051953 2C 2dxz -0.012259 -0.070661 0.121161 0.078127 0.098835 -0.010800 2C 2dyz -0.064713 -0.017367 0.038209 0.094959 0.007895 -0.107963 2C 2dx2y2 0.091097 -0.011513 0.009923 -0.027661 0.026244 0.049292 2C 2dxy 0.030343 -0.011126 0.073807 0.051821 0.037518 -0.009029 2C 1f0 -0.003173 -0.001157 -0.010349 -0.002311 -0.008734 -0.002138 2C 1f+1 -0.004260 -0.000293 0.008726 0.006165 0.006772 -0.001320 2C 1f-1 -0.001170 -0.004851 0.000806 0.003332 0.003083 -0.005464 2C 1f+2 0.004931 -0.000055 0.004410 -0.002102 0.005379 0.002899 2C 1f-2 0.007228 0.001421 0.002303 -0.001430 0.000742 -0.000366 2C 1f+3 -0.007138 -0.006898 -0.000278 0.008740 -0.002631 -0.003519 2C 1f-3 0.002321 0.006613 -0.003681 -0.005458 -0.003540 0.001791 3C 1s 0.009068 -0.007130 -0.004818 0.016854 -0.000639 -0.007985 3C 2s 0.021435 -0.019118 -0.011027 0.039666 -0.001195 -0.016676 3C 3s -0.051336 0.085701 0.016672 -0.072370 -0.007845 -0.033436 3C 4s 0.074697 -0.572284 0.073340 -0.046693 0.107651 0.752064 3C 5s -0.179515 6.563683 -1.272484 -0.549682 -0.687346 -7.414068 3C 1pz 0.031671 -0.016249 0.032434 0.024081 -0.039964 0.032064 3C 1px 0.020786 -0.003904 -0.123187 0.027903 0.133961 -0.009436 3C 1py -0.018864 0.064796 -0.015534 -0.031844 0.019848 -0.001067 3C 2pz 0.250256 -0.169850 0.054409 0.267019 -0.126867 0.153789 3C 2px 0.137754 -0.092995 -0.435800 0.161576 0.475620 -0.006503 3C 2py -0.211925 0.441204 0.021511 -0.401001 0.053880 -0.014061 3C 3pz 0.294897 0.627822 -0.346805 -0.070434 0.266313 -0.639570 3C 3px -0.027469 0.298733 0.699757 -0.307500 -1.048911 -0.230221 3C 3py 0.191996 -1.962969 0.441409 0.285720 -0.018512 1.768858 3C 1dz2 -0.000925 0.000156 0.001296 -0.000930 -0.000667 -0.001165 3C 1dxz -0.000701 0.001410 -0.000764 0.000415 0.000125 -0.002126 3C 1dyz -0.000823 0.001763 0.001138 -0.001379 -0.001359 0.001024 3C 1dx2y2 0.000924 -0.004821 -0.000058 0.001567 -0.000067 0.002676 3C 1dxy -0.001088 -0.000522 -0.000080 -0.002293 0.002824 0.000799 3C 2dz2 -0.075006 -0.046504 -0.025347 -0.033332 0.015002 -0.026042 3C 2dxz 0.003497 -0.062146 0.021144 0.041958 -0.012778 -0.016034 3C 2dyz 0.005846 0.038043 0.087158 -0.116289 -0.034230 0.067970 3C 2dx2y2 -0.110732 0.070078 0.090448 -0.121630 -0.042061 -0.044299 3C 2dxy -0.026080 0.034631 -0.119928 -0.002836 0.082243 -0.001588 3C 1f0 -0.005028 0.000642 0.006629 -0.005112 -0.005302 -0.001228 3C 1f+1 -0.007918 0.004864 -0.001303 -0.009512 0.003160 0.000525 3C 1f-1 -0.001378 0.003728 0.000583 -0.006678 0.001648 0.002544 3C 1f+2 0.000037 -0.004007 0.002693 0.001698 -0.001979 -0.004071 3C 1f-2 -0.000654 0.004504 0.000242 -0.002815 -0.001193 0.000767 3C 1f+3 -0.000687 -0.001204 0.011762 -0.004097 -0.009179 0.003545 3C 1f-3 -0.002062 0.007199 0.007301 -0.009835 -0.003826 0.000773 4C 1s -0.015445 0.001942 -0.002666 0.005716 -0.000615 0.002451 4C 2s -0.032661 0.005785 -0.005941 0.012474 -0.001439 0.006975 4C 3s 0.019022 -0.125947 0.052412 0.017086 0.006540 -0.167666 4C 4s 0.608638 0.779388 -0.247357 -0.339477 -0.030626 0.817369 4C 5s -5.099065 0.906967 -1.778665 -0.825948 0.004852 5.332248 4C 1pz 0.011296 0.043004 -0.053045 -0.081509 -0.067807 0.067378 4C 1px 0.018200 0.030075 0.085743 0.013991 0.206820 0.030882 4C 1py 0.027470 -0.029028 0.013995 -0.040113 0.046885 0.086874 4C 2pz -0.202339 0.167987 -0.152928 -0.092356 -0.100121 0.304682 4C 2px 0.164499 0.106360 0.123786 0.211375 0.317587 0.058252 4C 2py -0.059542 -0.071573 -0.056608 0.066920 0.084156 0.281560 4C 3pz 1.597081 -1.310278 1.003456 1.094502 0.081081 -4.517218 4C 3px 0.276306 -0.371832 -0.137792 0.116191 -0.641444 -0.878599 4C 3py 0.859252 0.049977 0.634555 0.641948 -0.276663 -3.313255 4C 1dz2 -0.004126 -0.006316 0.006746 0.004824 0.005304 -0.008222 4C 1dxz -0.003160 -0.006017 -0.007490 0.000852 -0.008353 -0.010025 4C 1dyz -0.001345 -0.004846 -0.000965 0.005809 -0.000285 -0.005423 4C 1dx2y2 0.002469 0.009702 -0.003471 -0.000684 -0.002217 0.009307 4C 1dxy 0.001114 0.002978 -0.006737 0.002767 -0.005590 0.001663 4C 2dz2 0.150029 0.132318 0.005459 -0.212804 0.025253 0.040051 4C 2dxz 0.218889 0.045694 0.118889 0.032944 -0.054926 -0.047234 4C 2dyz 0.203606 0.147617 0.014511 -0.140371 0.005278 0.117111 4C 2dx2y2 -0.210545 0.000066 -0.020267 0.108016 -0.000263 0.055567 4C 2dxy 0.011465 0.042413 -0.035331 0.030136 -0.060992 0.050621 4C 1f0 0.002648 -0.001293 0.005304 0.000430 0.001573 -0.007814 4C 1f+1 0.006255 -0.007062 0.005158 0.002536 -0.001886 -0.015115 4C 1f-1 -0.005476 -0.004734 0.002215 0.003789 0.001303 -0.007065 4C 1f+2 -0.008351 0.009927 -0.006479 -0.007349 -0.000035 0.013451 4C 1f-2 0.000427 0.000192 -0.001697 0.003832 -0.003252 -0.003869 4C 1f+3 -0.005710 -0.000475 -0.003787 -0.004761 0.000743 0.003047 4C 1f-3 0.004698 -0.006544 0.003600 -0.005637 0.002556 -0.012111 5C 1s -0.003310 -0.014993 -0.000180 0.007150 0.000870 0.007265 5C 2s -0.009355 -0.031050 -0.000143 0.015613 0.001605 0.015568 5C 3s 0.134480 0.001931 -0.035573 0.026404 0.004205 -0.089962 5C 4s -0.780725 0.709714 0.254791 -0.558660 -0.075173 0.294267 5C 5s 0.116526 -6.122646 0.757984 0.164157 0.518128 5.041575 5C 1pz 0.040715 0.015145 -0.006962 -0.036181 0.069137 0.001052 5C 1px 0.021906 -0.018499 0.109279 -0.055292 -0.194463 0.047721 5C 1py 0.027500 -0.004295 0.005938 0.071148 -0.045412 -0.049231 5C 2pz 0.105415 -0.084645 0.015141 0.142490 0.116872 0.181406 5C 2px -0.007098 -0.096625 0.148156 -0.322261 -0.296262 0.208274 5C 2py 0.152867 0.150282 -0.014879 -0.046807 -0.082582 -0.246462 5C 3pz -0.483387 1.076316 -0.433769 -0.213917 -0.328117 -2.035418 5C 3px -0.119472 0.960067 -0.520302 0.112010 0.490401 -1.511929 5C 3py -0.685199 -2.108979 0.626489 0.204407 0.294957 2.766867 5C 1dz2 0.004863 -0.000814 0.001764 -0.002582 -0.001837 -0.000417 5C 1dxz 0.007263 -0.002023 -0.006589 0.000881 0.003117 -0.000938 5C 1dyz -0.000927 -0.001284 -0.004607 -0.004858 0.003649 -0.002874 5C 1dx2y2 -0.009739 0.005239 -0.001706 -0.002632 0.003039 0.002146 5C 1dxy -0.003697 0.001543 0.011083 -0.001232 -0.008353 0.000936 5C 2dz2 0.093357 0.054103 -0.009909 0.101453 -0.036352 -0.024613 5C 2dxz -0.055835 0.170033 -0.010600 -0.168563 0.026639 -0.115061 5C 2dyz 0.097919 -0.119659 -0.024463 0.066599 0.039132 0.005016 5C 2dx2y2 0.067632 -0.233824 -0.003595 0.050758 0.062948 0.218053 5C 2dxy 0.074020 -0.173725 -0.059533 0.252986 -0.038951 0.098657 5C 1f0 0.001053 0.006855 -0.000158 -0.008629 0.001257 -0.002755 5C 1f+1 0.004657 0.006480 -0.001769 0.006498 -0.002347 -0.005821 5C 1f-1 -0.005209 -0.000507 -0.001081 -0.004956 0.001499 -0.000933 5C 1f+2 -0.001922 0.001818 -0.000482 -0.001109 0.000740 -0.000886 5C 1f-2 -0.005561 -0.004293 0.003939 0.006625 -0.002627 0.008418 5C 1f+3 0.008434 0.003526 -0.005954 0.010163 0.000558 -0.011830 5C 1f-3 -0.005714 -0.005071 0.000181 -0.002172 0.002520 0.014154 6C 1s 0.001510 0.015093 0.000524 0.006612 -0.000981 -0.007128 6C 2s 0.004355 0.031297 0.000826 0.014528 -0.001838 -0.015213 6C 3s -0.103331 -0.001472 0.041532 0.020872 -0.005586 0.087654 6C 4s 0.666958 -0.710459 -0.318894 -0.495921 0.086329 -0.295402 6C 5s 1.196099 5.976315 -0.653529 0.103840 -0.485779 -4.919988 6C 1pz 0.024505 0.017872 -0.004945 0.035227 0.065231 0.003697 6C 1px 0.000545 -0.021777 0.112899 0.041621 -0.197739 0.042508 6C 1py 0.058101 -0.008300 0.001987 -0.070861 -0.039327 -0.050883 6C 2pz 0.070853 -0.074848 0.000607 -0.140332 0.122779 0.176296 6C 2px 0.083945 -0.125292 0.187284 0.302307 -0.307112 0.216761 6C 2py 0.188798 0.139645 -0.010339 0.045602 -0.085449 -0.240316 6C 3pz -0.016636 1.021391 -0.338683 0.285162 -0.343397 -1.956900 6C 3px 0.109477 0.874077 -0.475039 -0.090987 0.491979 -1.404014 6C 3py -1.378122 -1.992902 0.492031 -0.294366 0.311591 2.608875 6C 1dz2 -0.002404 0.000694 -0.001800 -0.002474 0.001861 0.000546 6C 1dxz -0.006224 0.002036 0.006680 0.000045 -0.003217 0.000467 6C 1dyz 0.002621 0.000805 0.004463 -0.005198 -0.003316 0.002907 6C 1dx2y2 0.008472 -0.005516 0.001411 -0.002413 -0.002921 -0.002030 6C 1dxy 0.006726 -0.001377 -0.011034 -0.000001 0.008488 -0.000564 6C 2dz2 -0.061097 -0.051758 0.022551 0.100309 0.032118 0.026603 6C 2dxz 0.005599 -0.174392 -0.003777 -0.162270 -0.019176 0.113652 6C 2dyz -0.145976 0.128445 0.025950 0.056530 -0.045373 -0.009421 6C 2dx2y2 -0.140634 0.244437 -0.002606 0.037452 -0.067238 -0.224901 6C 2dxy -0.086838 0.163395 0.082980 0.240801 0.026714 -0.088650 6C 1f0 0.000169 0.006411 0.000520 0.008476 0.000858 -0.002296 6C 1f+1 0.003478 0.006989 -0.002660 -0.006495 -0.002122 -0.006258 6C 1f-1 -0.003274 -0.000421 -0.000494 0.004956 0.001337 -0.000880 6C 1f+2 -0.002168 0.002249 -0.000485 0.000857 0.000648 -0.001109 6C 1f-2 -0.009690 -0.003815 0.003135 -0.007021 -0.002355 0.007808 6C 1f+3 0.003485 0.003416 -0.007159 -0.009537 0.000891 -0.011691 6C 1f-3 -0.005788 -0.005006 0.000603 0.002163 0.002501 0.014138 7C 1s 0.013890 -0.001594 0.003014 0.005320 0.000216 -0.002699 7C 2s 0.028242 -0.004960 0.006621 0.011680 0.000511 -0.007478 7C 3s 0.007535 0.124986 -0.050548 0.019427 -0.005571 0.165691 7C 4s -0.731436 -0.797217 0.233128 -0.338525 0.041872 -0.781061 7C 5s 6.465923 -0.922239 1.839928 -1.094567 0.234968 -5.513743 7C 1pz -0.006265 0.048385 -0.047789 0.082197 -0.069627 0.068357 7C 1px -0.035530 0.023775 0.084312 -0.009273 0.208254 0.026214 7C 1py -0.007450 -0.028031 0.015997 0.043396 0.047034 0.085481 7C 2pz -0.121976 0.187378 -0.144252 0.099369 -0.106067 0.299323 7C 2px -0.173285 0.048519 0.101772 -0.206149 0.323199 0.084950 7C 2py -0.144071 -0.083960 -0.063667 -0.049924 0.082038 0.290488 7C 3pz 2.414987 -1.277630 0.958535 -1.228179 0.258801 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-0.069599 0.562770 -0.226926 0.566457 0.109735 -0.095441 33O 1pz 0.073234 -0.016979 -0.027576 0.071298 -0.054119 -0.033986 33O 1px 0.000415 0.017156 -0.003188 0.030576 0.048050 0.007358 33O 1py -0.012534 0.031195 -0.012292 -0.005351 -0.033999 -0.022745 33O 2pz 0.119959 -0.020004 -0.067091 0.136551 -0.041555 -0.032302 33O 2px 0.060415 -0.005274 0.006136 0.021337 0.051573 -0.045905 33O 2py -0.018782 0.076276 -0.035041 -0.012251 -0.046877 -0.049385 33O 3pz -0.708146 0.143598 -0.103983 -0.233946 -0.199897 0.482484 33O 3px -0.377737 -0.287120 0.340851 -0.333498 0.130121 -0.136897 33O 3py -0.244656 -0.365627 -0.001163 0.007950 0.006504 0.292067 33O 1dz2 0.003030 0.001084 0.001547 0.002320 0.002938 -0.003274 33O 1dxz -0.000700 0.002134 -0.002337 0.002622 -0.004373 0.003586 33O 1dyz -0.001212 -0.002913 0.002876 -0.000986 0.002631 -0.002983 33O 1dx2y2 -0.004968 -0.002073 0.001515 -0.004786 0.001555 -0.001143 33O 1dxy -0.002670 -0.001602 -0.000220 -0.000404 -0.001255 -0.000354 33O 2dz2 -0.014164 -0.017227 0.002818 -0.003717 0.014069 0.008616 33O 2dxz 0.006771 -0.029071 0.003320 -0.002688 -0.016497 -0.019573 33O 2dyz -0.020649 0.000524 0.008366 -0.011097 0.001958 -0.007844 33O 2dx2y2 0.003537 0.004651 -0.004596 0.008002 0.006816 0.018957 33O 2dxy -0.007399 -0.003631 0.009940 -0.009494 -0.003853 -0.002895 33O 1f0 -0.000856 -0.001593 0.000007 -0.000942 0.000017 -0.001693 33O 1f+1 0.000651 -0.000470 0.000324 -0.000826 -0.000412 -0.001466 33O 1f-1 -0.001206 0.000180 0.000584 0.000858 0.000185 0.000725 33O 1f+2 0.001047 0.001928 -0.000655 0.000204 0.000060 0.002283 33O 1f-2 0.001007 0.000333 -0.000009 0.000264 0.000048 -0.000376 33O 1f+3 0.001074 0.001590 -0.000155 0.000530 -0.000086 0.001037 33O 1f-3 -0.000047 -0.000325 0.000560 -0.000364 0.000147 -0.000491 34O 1s 0.001542 -0.004714 -0.006578 -0.001151 0.010055 0.000072 34O 2s 0.004253 -0.011907 -0.016267 -0.004088 0.024172 0.001184 34O 3s -0.015797 0.029973 0.027095 0.023939 -0.031971 -0.025512 34O 4s 0.078265 -0.021801 0.043747 -0.139965 -0.127157 0.111109 34O 5s -0.264253 -0.395322 0.180111 0.979517 0.183121 0.337189 34O 1pz -0.008139 -0.025548 0.025428 0.051274 -0.026205 -0.040795 34O 1px 0.010927 0.029630 0.028067 0.006825 -0.073694 -0.023634 34O 1py 0.011797 -0.036182 -0.031313 -0.037261 0.023797 -0.002708 34O 2pz -0.025728 -0.039281 0.063072 0.082227 -0.038978 -0.091874 34O 2px 0.023639 -0.027535 0.044764 0.071511 -0.066857 0.041263 34O 2py -0.006687 -0.080387 -0.053411 -0.087596 0.012997 -0.009930 34O 3pz 0.181775 -0.161003 -0.224313 -0.410948 0.060512 0.401483 34O 3px -0.224562 -0.202724 0.280816 0.328755 -0.175861 0.488835 34O 3py 0.026873 0.687007 0.153438 0.393455 0.063354 -0.358978 34O 1dz2 -0.001197 0.001164 0.002600 0.002916 -0.002967 0.002751 34O 1dxz 0.000322 0.003133 0.000164 0.003212 0.000560 -0.002982 34O 1dyz -0.003173 0.002527 0.003245 0.001875 -0.001106 -0.000768 34O 1dx2y2 0.002177 0.000005 -0.002216 -0.005463 0.002685 -0.002103 34O 1dxy 0.001226 -0.004879 0.001564 -0.001681 -0.003642 0.004281 34O 2dz2 -0.008161 0.007291 0.003885 0.005586 -0.012985 -0.019661 34O 2dxz -0.000996 -0.003155 -0.001530 0.001208 0.000251 0.006222 34O 2dyz -0.003336 0.017170 0.015779 0.008441 0.001968 -0.005006 34O 2dx2y2 -0.023319 -0.002883 0.006134 0.023634 0.009553 0.012024 34O 2dxy -0.004155 0.018057 0.007861 -0.001764 -0.018381 -0.010014 34O 1f0 0.000219 0.000899 -0.000162 -0.000787 -0.000077 0.000083 34O 1f+1 0.000919 -0.000327 -0.000216 -0.001380 0.000099 -0.002120 34O 1f-1 0.000644 -0.000474 -0.000147 0.000088 0.000124 0.001144 34O 1f+2 0.001127 -0.000962 0.000260 -0.000377 -0.000061 -0.000004 34O 1f-2 0.000317 0.000937 0.000648 0.000223 -0.000065 0.000518 34O 1f+3 0.001659 -0.000628 -0.001008 -0.000871 0.000089 0.000194 34O 1f-3 0.000135 -0.001209 -0.000218 0.000466 0.000510 0.001974 35O 1s -0.004758 -0.003032 -0.004320 -0.002648 -0.009832 -0.005413 35O 2s -0.011568 -0.007405 -0.011265 -0.007069 -0.023513 -0.012005 35O 3s 0.023793 0.012343 0.031165 0.024387 0.028251 -0.006830 35O 4s 0.013133 -0.027711 -0.013367 -0.056729 0.149988 0.159422 35O 5s -0.642563 0.332471 -0.160599 -0.155401 -0.264339 0.029348 35O 1pz 0.003407 -0.005991 0.042407 -0.028372 0.021928 -0.021574 35O 1px 0.041512 -0.022926 0.039275 0.013946 0.066264 -0.005753 35O 1py -0.024076 0.011918 0.035931 0.032728 0.058439 -0.005109 35O 2pz 0.030284 -0.034929 0.086119 -0.078916 0.022336 -0.053441 35O 2px -0.007892 -0.039362 0.009457 -0.024600 0.060432 0.052072 35O 2py -0.085060 0.040943 0.062402 0.005990 0.071845 0.004299 35O 3pz -0.546211 0.054937 -0.445033 0.234371 0.021423 0.337600 35O 3px -0.312937 0.386296 -0.011489 -0.131563 0.162633 0.314311 35O 3py -0.197295 -0.116010 -0.238977 -0.097086 0.036108 0.313853 35O 1dz2 -0.002334 0.001001 -0.000979 -0.000617 0.001024 0.000607 35O 1dxz 0.003946 0.001906 0.002735 0.000295 -0.002663 -0.003139 35O 1dyz 0.000202 -0.002501 -0.001325 -0.000689 -0.002141 -0.003775 35O 1dx2y2 -0.000892 -0.001241 -0.000015 0.000513 -0.001734 -0.002418 35O 1dxy 0.001381 -0.002413 -0.000737 0.001394 -0.003785 -0.003437 35O 2dz2 0.004683 -0.026386 -0.000549 -0.003318 0.008318 -0.007832 35O 2dxz -0.011439 -0.007442 -0.004824 -0.014117 -0.013801 0.005253 35O 2dyz -0.012313 0.000076 -0.018058 0.000541 -0.005795 -0.006608 35O 2dx2y2 -0.003872 0.004637 -0.014861 -0.011881 -0.013113 0.019838 35O 2dxy -0.013168 0.008463 -0.018151 -0.018143 -0.015264 0.012973 35O 1f0 0.000976 0.000296 0.000848 0.000472 0.000275 -0.000430 35O 1f+1 -0.000160 -0.001768 -0.000079 0.000701 0.000131 -0.002456 35O 1f-1 0.000210 0.000190 -0.000314 0.001620 -0.000294 -0.000602 35O 1f+2 -0.000469 -0.000647 -0.000341 -0.000670 0.000021 0.000133 35O 1f-2 -0.001437 -0.000350 -0.001078 0.000483 -0.000305 0.000455 35O 1f+3 -0.001154 -0.000867 0.000669 0.000453 0.000203 -0.000347 35O 1f-3 0.000244 -0.001793 0.001012 -0.000292 0.000021 -0.002543 198 199 200 201 202 203 0.54788 0.54808 0.55918 0.57188 0.57696 0.57730 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000089 -0.000099 -0.003194 0.003702 -0.001283 -0.000124 0Cu 2s -0.000920 0.001098 0.008502 -0.015090 0.004455 -0.000783 0Cu 3s -0.002755 0.000563 -0.027926 0.023406 -0.009448 -0.003001 0Cu 4s 0.014307 -0.011231 -0.018753 0.085938 -0.020860 0.012555 0Cu 5s -0.109634 -0.023491 0.581730 -1.593436 0.205098 -0.337054 0Cu 6s 0.280780 0.158842 -0.646665 2.129593 0.167781 0.430780 0Cu 1pz -0.012218 -0.001302 0.004508 0.002522 -0.026874 0.016755 0Cu 1px -0.000603 -0.000651 -0.015307 0.014667 -0.008818 -0.001469 0Cu 1py 0.036027 -0.018252 -0.018517 0.003858 0.015303 0.031406 0Cu 2pz 0.033751 0.003159 -0.012326 -0.008730 0.074300 -0.046397 0Cu 2px 0.002091 0.001968 0.041624 -0.036827 0.024633 0.004335 0Cu 2py -0.102628 0.051546 0.052902 -0.010462 -0.042521 -0.086659 0Cu 3pz 0.026738 0.007140 -0.010970 0.014396 0.057010 -0.034065 0Cu 3px -0.004033 -0.000033 0.039620 -0.070286 0.015831 0.000312 0Cu 3py -0.036748 0.023463 0.019406 -0.010480 -0.029319 -0.068683 0Cu 1dz2 0.006618 -0.021077 0.009891 0.007658 0.012330 -0.006089 0Cu 1dxz -0.014931 0.000083 0.011254 -0.012002 0.006731 0.001881 0Cu 1dyz 0.016842 -0.003744 0.006646 -0.011332 -0.005215 0.003647 0Cu 1dx2y2 0.002161 -0.012373 -0.015492 0.015255 0.010764 -0.006320 0Cu 1dxy -0.053077 0.035081 -0.017998 0.017433 0.007073 -0.004226 0Cu 2dz2 0.004531 -0.019392 0.006139 0.001910 0.024113 -0.009949 0Cu 2dxz -0.014922 -0.002531 0.006163 -0.007026 0.001594 0.005895 0Cu 2dyz 0.014313 0.007335 0.003597 -0.005269 -0.005791 -0.000461 0Cu 2dx2y2 -0.006867 -0.010547 -0.009953 0.001340 0.004751 -0.009052 0Cu 2dxy -0.031000 0.019281 -0.008687 0.011821 0.011605 0.008092 0Cu 3dz2 -0.034050 0.046388 -0.022052 -0.009848 -0.128899 0.046759 0Cu 3dxz 0.057808 0.018555 -0.021778 -0.000149 0.011482 -0.036583 0Cu 3dyz -0.083349 -0.097472 -0.008733 0.002503 0.002608 0.018286 0Cu 3dx2y2 0.044066 0.026771 0.042128 0.037555 -0.003546 0.046603 0Cu 3dxy 0.068223 -0.059982 0.008185 -0.016113 -0.055626 -0.065849 0Cu 4pz -0.601423 -0.099974 0.239391 -0.175098 -1.067260 0.614207 0Cu 4px -0.000279 -0.000876 -0.838080 1.123998 -0.366798 -0.026788 0Cu 4py 0.641164 -0.371301 -0.516185 0.220594 0.519289 1.311594 0Cu 4dz2 0.096621 0.723052 0.037570 0.753163 -0.127374 0.155673 0Cu 4dxz -0.216935 0.213343 0.114494 0.675241 0.493782 -0.437516 0Cu 4dyz 0.963025 1.337083 -0.010581 0.076129 0.029910 0.224683 0Cu 4dx2y2 0.853748 -0.078301 -0.227695 -0.652734 0.291743 0.239668 0Cu 4dxy -0.442868 0.933499 0.386223 -0.627015 -0.538607 -0.249644 0Cu 1f0 -0.000171 -0.000235 -0.000766 -0.000252 -0.001121 -0.000474 0Cu 1f+1 0.000260 0.000033 0.001065 0.000731 0.000787 -0.000386 0Cu 1f-1 -0.000470 -0.000174 0.000713 0.000200 0.000218 -0.001941 0Cu 1f+2 -0.000321 -0.000789 0.001676 0.000967 -0.001327 0.000674 0Cu 1f-2 0.000004 0.000930 0.000940 -0.000086 -0.000948 -0.001089 0Cu 1f+3 0.000323 -0.000065 0.001712 0.000625 0.000893 0.000309 0Cu 1f-3 -0.000420 -0.000161 0.000849 0.000086 -0.000612 -0.000526 1Cu 1s -0.000207 -0.000046 -0.003384 -0.003463 -0.001435 -0.000137 1Cu 2s 0.001870 -0.000304 0.009161 0.014337 0.005083 -0.000673 1Cu 3s 0.000441 -0.001127 -0.029329 -0.021525 -0.010411 -0.002982 1Cu 4s -0.018262 0.005502 -0.021916 -0.083561 -0.024827 0.011556 1Cu 5s 0.067449 -0.077162 0.659503 1.564797 0.289071 -0.328938 1Cu 6s -0.048613 0.305460 -0.755347 -2.156282 0.035512 0.505691 1Cu 1pz -0.005388 0.010358 -0.004113 0.001266 0.025501 -0.016340 1Cu 1px 0.000799 -0.000052 0.016060 0.013821 0.009077 0.001740 1Cu 1py 0.034190 -0.023336 0.016325 0.004028 -0.014208 -0.030349 1Cu 2pz 0.015310 -0.028473 0.011133 -0.005262 -0.070859 0.045382 1Cu 2px -0.002014 -0.000208 -0.043580 -0.034504 -0.025260 -0.005167 1Cu 2py -0.097259 0.066916 -0.046857 -0.010938 0.039661 0.084094 1Cu 3pz 0.007655 -0.024896 0.011169 0.016701 -0.052332 0.033181 1Cu 3px -0.004076 0.003854 -0.042650 -0.068639 -0.018179 -0.000004 1Cu 3py -0.039019 0.020917 -0.015897 -0.010841 0.026356 0.065111 1Cu 1dz2 -0.019944 -0.003960 0.010278 -0.008909 0.012590 -0.008333 1Cu 1dxz 0.006859 -0.014474 0.010468 0.011081 0.005233 0.004054 1Cu 1dyz -0.011798 0.011561 0.007079 0.011251 -0.005847 0.003597 1Cu 1dx2y2 -0.013167 -0.005501 -0.015185 -0.014821 0.008801 -0.006695 1Cu 1dxy 0.054700 -0.028265 -0.021296 -0.016893 0.006971 -0.001066 1Cu 2dz2 -0.017997 -0.005066 0.006682 -0.003420 0.024315 -0.011374 1Cu 2dxz 0.004624 -0.015007 0.005484 0.006102 0.000593 0.007986 1Cu 2dyz -0.000420 0.014810 0.003477 0.004853 -0.006452 -0.000581 1Cu 2dx2y2 -0.006048 -0.012337 -0.010096 -0.000912 0.003664 -0.008981 1Cu 2dxy 0.029536 -0.016192 -0.010526 -0.011794 0.011349 0.010223 1Cu 3dz2 0.055672 -0.008620 -0.023996 0.019575 -0.129400 0.052120 1Cu 3dxz -0.010657 0.061926 -0.018776 0.004890 0.015810 -0.045836 1Cu 3dyz -0.044476 -0.115004 -0.006262 0.003724 0.005147 0.020158 1Cu 3dx2y2 0.000329 0.055878 0.043370 -0.041101 -0.002973 0.046219 1Cu 3dxy -0.078893 0.025725 0.013741 0.018341 -0.056419 -0.072402 1Cu 4pz -0.223457 0.556096 -0.229174 -0.207839 1.026585 -0.632581 1Cu 4px 0.033817 -0.004958 0.891166 1.081071 0.416882 0.023630 1Cu 4py 0.693873 -0.423290 0.472081 0.221760 -0.485424 -1.300523 1Cu 4dz2 0.560609 0.447689 -0.013298 -0.776065 -0.152934 0.140336 1Cu 4dxz 0.275899 -0.126464 0.063930 -0.733274 0.433017 -0.432300 1Cu 4dyz 0.681223 1.452120 -0.033049 -0.121046 -0.008471 0.244082 1Cu 4dx2y2 -0.460580 0.710925 -0.154241 0.644365 0.309178 0.229810 1Cu 4dxy 1.047274 0.054077 0.348219 0.638345 -0.494911 -0.195867 1Cu 1f0 0.000172 0.000230 0.000750 -0.000364 0.001146 0.000498 1Cu 1f+1 0.000068 -0.000213 -0.001050 0.000807 -0.000721 0.000391 1Cu 1f-1 -0.000122 0.000530 -0.000701 0.000228 -0.000223 0.001991 1Cu 1f+2 0.000485 0.000707 -0.001670 0.000954 0.001379 -0.000598 1Cu 1f-2 -0.000894 -0.000447 -0.000932 -0.000076 0.000922 0.001085 1Cu 1f+3 0.000169 -0.000215 -0.001717 0.000732 -0.000856 -0.000296 1Cu 1f-3 -0.000127 0.000511 -0.000794 0.000068 0.000620 0.000456 2C 1s 0.014728 0.011437 0.007727 0.000110 -0.003056 0.005155 2C 2s 0.034102 0.029409 0.019967 -0.000334 -0.007834 0.012516 2C 3s -0.005226 -0.066566 -0.011661 0.007201 0.018197 -0.017945 2C 4s -0.616329 0.257317 0.020391 -0.060643 0.035876 -0.039506 2C 5s 0.195513-12.406343 -8.617076 2.236039 0.272965 -1.519323 2C 1pz -0.006591 0.001927 0.012811 0.025005 0.011696 0.045212 2C 1px 0.034209 -0.007118 0.010126 -0.063408 0.015424 -0.117105 2C 1py -0.000371 0.044103 0.021136 -0.009492 -0.007273 -0.013888 2C 2pz 0.011346 0.088609 0.000457 0.110852 0.010486 0.189011 2C 2px 0.122998 0.006378 0.020375 -0.243942 0.134676 -0.394760 2C 2py -0.004594 0.259889 0.051903 -0.028878 -0.069440 0.006485 2C 3pz -0.054751 -3.148630 -2.315136 0.372892 -0.175256 -0.822291 2C 3px -0.170667 -0.625962 -0.693878 0.874434 0.197920 1.010486 2C 3py -0.488771 -1.936736 -1.148082 0.407166 0.360922 -0.087933 2C 1dz2 -0.000116 -0.002641 -0.004991 -0.001087 -0.000107 -0.003462 2C 1dxz -0.000293 -0.003058 -0.004165 0.004069 -0.004969 0.005462 2C 1dyz -0.001287 -0.004329 -0.003601 0.001425 0.000466 -0.000945 2C 1dx2y2 -0.001270 0.003404 0.003052 0.000947 -0.001466 0.000946 2C 1dxy -0.000906 -0.000998 -0.000114 0.001311 0.001000 0.004248 2C 2dz2 0.017892 0.070359 0.012632 -0.007781 -0.044104 0.001436 2C 2dxz -0.050283 0.063214 0.018556 0.000111 0.001333 0.056172 2C 2dyz 0.067958 0.003719 -0.021923 0.039043 0.021130 0.041605 2C 2dx2y2 -0.021214 0.016552 -0.035485 0.012330 -0.034248 0.045452 2C 2dxy 0.002487 0.017794 -0.015620 -0.027994 -0.108182 -0.022251 2C 1f0 -0.001646 -0.003844 -0.002562 -0.000910 0.005985 -0.004685 2C 1f+1 -0.001558 0.001384 0.000771 0.001143 0.000940 0.001791 2C 1f-1 -0.004713 -0.001301 -0.006562 0.002497 -0.001431 0.001950 2C 1f+2 -0.002472 0.000754 0.000850 0.000787 0.000118 0.001542 2C 1f-2 -0.009415 -0.006006 -0.008937 -0.001753 0.002152 -0.004575 2C 1f+3 0.008192 0.010882 0.006920 -0.001844 -0.000813 0.001556 2C 1f-3 -0.004801 -0.009585 -0.005615 0.000706 0.001468 -0.003247 3C 1s -0.015017 -0.009811 0.006645 0.001184 0.001388 0.001051 3C 2s -0.034798 -0.025861 0.017158 0.002345 0.003839 0.002140 3C 3s 0.051694 0.037324 -0.008571 0.012224 -0.011400 -0.000696 3C 4s 0.193658 -0.054522 0.002953 -0.180528 -0.017079 0.002130 3C 5s -1.776569 14.005239 -7.083991 0.555773 -0.725358 -0.094076 3C 1pz -0.038285 -0.012460 0.013963 0.007301 -0.027407 0.000656 3C 1px 0.019443 -0.008226 0.007836 -0.074692 0.108307 0.029130 3C 1py 0.011848 -0.010990 -0.015658 -0.009999 0.026744 -0.004518 3C 2pz -0.260056 -0.037041 0.030042 0.026535 -0.037956 -0.040766 3C 2px -0.027610 -0.004053 0.011904 -0.330571 0.373233 0.186829 3C 2py 0.222846 -0.071609 -0.004008 -0.024321 0.130511 -0.040829 3C 3pz 0.146600 1.919108 -0.771302 -0.022079 0.103648 -0.142858 3C 3px -0.329000 1.263862 -0.502076 0.579112 -1.157260 0.197798 3C 3py 0.670095 -3.689489 2.021700 0.065458 -0.031188 0.131957 3C 1dz2 0.000941 -0.000091 0.000415 0.001287 0.000378 -0.000126 3C 1dxz -0.000330 0.002209 -0.002396 -0.000751 -0.002902 0.000686 3C 1dyz 0.001638 -0.005764 0.002276 0.001678 -0.000076 -0.002252 3C 1dx2y2 0.001314 -0.005472 0.005804 0.001165 -0.004631 -0.000330 3C 1dxy 0.001618 -0.003674 0.002407 -0.005274 0.005394 0.004754 3C 2dz2 0.019147 0.017673 0.021801 0.004972 -0.087636 0.068515 3C 2dxz -0.041066 0.036310 0.015063 0.022930 -0.026042 -0.049440 3C 2dyz 0.079493 -0.016745 0.030363 -0.007128 -0.002272 -0.023965 3C 2dx2y2 0.052934 0.034151 -0.029764 0.018445 -0.005608 -0.033848 3C 2dxy 0.100912 -0.022032 -0.005294 -0.005480 0.061545 -0.011853 3C 1f0 0.003729 0.000028 0.001784 0.002667 -0.002685 -0.002224 3C 1f+1 0.009440 0.009671 -0.006549 -0.000559 0.000378 0.000751 3C 1f-1 0.004369 0.006473 -0.003516 -0.002356 -0.002203 0.001710 3C 1f+2 -0.003045 -0.008946 0.008538 0.001541 -0.000172 0.000196 3C 1f-2 0.003844 -0.001117 0.000497 0.001209 -0.001215 -0.002123 3C 1f+3 -0.002160 0.008319 -0.004318 0.003351 -0.006492 -0.003209 3C 1f-3 0.001820 0.001808 -0.001357 0.000204 0.002355 -0.002461 4C 1s -0.003781 0.006271 -0.006289 -0.000349 0.001824 -0.002201 4C 2s -0.008025 0.013568 -0.014577 -0.000682 0.003595 -0.005299 4C 3s 0.104567 0.025696 -0.027405 -0.017308 -0.012740 0.043089 4C 4s -0.778205 -0.866031 0.198081 0.240120 0.098279 -0.290469 4C 5s -1.677878 5.738919 6.982752 -1.246512 0.402770 0.568409 4C 1pz -0.036083 0.008884 0.048745 -0.058205 0.034767 -0.079115 4C 1px -0.073110 0.006367 -0.018186 0.158911 -0.058974 0.229457 4C 1py -0.030231 -0.009423 0.018404 0.001911 -0.006921 0.046231 4C 2pz -0.173363 0.091876 0.233144 0.038345 -0.005338 0.002268 4C 2px -0.131178 0.104265 -0.080953 -0.067357 0.084525 -0.054102 4C 2py -0.152974 0.190465 0.169970 -0.049725 -0.003636 0.006464 4C 3pz -1.370273 -7.009746 -3.809497 1.539009 0.382860 -0.773839 4C 3px 0.044328 -1.590581 -0.703476 -0.831621 -0.079405 -0.688340 4C 3py -0.381088 -4.925202 -2.630411 0.775493 0.011250 -0.704619 4C 1dz2 -0.003412 -0.004635 -0.003767 0.005563 -0.004325 0.007709 4C 1dxz 0.003133 -0.003623 -0.002648 -0.007927 0.004996 -0.010687 4C 1dyz -0.006448 -0.006719 -0.009992 0.003145 0.004280 -0.001120 4C 1dx2y2 0.002685 0.004773 0.004575 0.000542 -0.000460 -0.000019 4C 1dxy 0.001361 -0.000547 -0.001533 -0.005300 0.000122 -0.011257 4C 2dz2 0.088361 -0.156764 -0.014221 0.097843 0.013308 0.092527 4C 2dxz 0.135180 0.022618 -0.074149 -0.211531 0.106268 -0.224169 4C 2dyz 0.033586 -0.039747 0.072656 -0.004050 -0.085455 0.022029 4C 2dx2y2 -0.182951 -0.048614 0.052549 0.005230 0.114914 -0.046472 4C 2dxy -0.057695 0.003654 0.059255 -0.122517 0.088291 -0.204016 4C 1f0 0.006422 -0.001707 -0.006368 0.000047 0.003097 -0.001837 4C 1f+1 0.015271 -0.001232 -0.013326 -0.003249 -0.004623 0.002481 4C 1f-1 0.000912 -0.003135 -0.002457 0.004488 -0.004447 0.006453 4C 1f+2 -0.010232 -0.004807 0.010359 0.009067 -0.001829 0.008565 4C 1f-2 -0.000621 0.000789 -0.001576 -0.006328 0.005988 -0.006161 4C 1f+3 0.000125 -0.004357 0.003286 0.008134 -0.004408 0.012589 4C 1f-3 0.007646 -0.001539 -0.010409 0.007403 -0.006342 0.014739 5C 1s -0.000092 -0.004511 -0.006762 0.000509 -0.003853 -0.000081 5C 2s 0.000923 -0.010949 -0.015676 0.002062 -0.008756 -0.000610 5C 3s -0.159025 0.050212 -0.026293 -0.025361 0.054749 0.003782 5C 4s 1.099185 0.404180 0.260352 0.143287 -0.340036 0.011071 5C 5s 2.565778 -7.107075 6.237898 -0.531290 -0.408733 0.486169 5C 1pz 0.087699 -0.020010 0.009696 -0.060498 0.089678 0.028676 5C 1px -0.011267 -0.008274 0.045686 0.172788 -0.213101 -0.097707 5C 1py -0.088271 0.018015 -0.033230 0.055832 -0.062585 -0.024911 5C 2pz 0.212993 -0.221279 0.118349 -0.009824 -0.006822 -0.012987 5C 2px -0.041902 -0.076965 0.221597 -0.045881 0.044961 0.072695 5C 2py -0.275117 0.190898 -0.147197 0.001873 0.063560 -0.016315 5C 3pz -0.738749 5.058690 -1.803131 0.218969 -0.586387 0.071274 5C 3px -0.106992 3.060681 -1.234266 -0.985469 0.382702 -0.127566 5C 3py 0.796477 -8.291948 2.901355 -0.136050 0.875854 -0.031826 5C 1dz2 -0.001615 0.002617 -0.000694 0.000587 -0.005692 0.000976 5C 1dxz -0.002145 0.008391 -0.002837 -0.003265 0.006638 0.000316 5C 1dyz 0.000205 -0.009928 0.008236 -0.003699 0.009644 0.001178 5C 1dx2y2 0.008511 -0.014399 0.003963 -0.004570 0.005464 0.002244 5C 1dxy 0.000543 -0.007031 0.003527 0.010803 -0.010741 -0.009121 5C 2dz2 -0.115471 -0.075885 -0.054271 0.084032 0.050121 -0.084565 5C 2dxz -0.048501 -0.043482 -0.013377 -0.124522 0.206057 0.024514 5C 2dyz -0.122723 0.069582 -0.088968 -0.087643 0.029098 0.089200 5C 2dx2y2 0.025372 0.016660 0.087385 -0.155679 0.124926 0.101519 5C 2dxy -0.008146 -0.001718 -0.013423 0.120014 -0.210098 -0.085833 5C 1f0 -0.004527 0.000783 -0.004148 -0.004433 0.011373 0.003170 5C 1f+1 -0.009650 0.001672 -0.009994 0.004743 -0.006915 -0.005297 5C 1f-1 0.000532 0.002135 -0.000026 -0.004658 -0.000272 0.004324 5C 1f+2 0.004853 -0.005589 0.002021 0.000948 -0.002914 -0.002445 5C 1f-2 0.012003 -0.005459 0.006676 0.012206 -0.015864 -0.007912 5C 1f+3 -0.012043 0.004724 -0.011453 0.006950 -0.003353 -0.007616 5C 1f-3 0.013624 -0.005098 0.011881 -0.002451 -0.005553 0.001115 6C 1s -0.004264 -0.002446 -0.006683 0.000191 -0.004137 -0.000256 6C 2s -0.010861 -0.004844 -0.015408 -0.000444 -0.009479 -0.001104 6C 3s 0.121019 -0.111643 -0.034684 0.022693 0.062971 0.011547 6C 4s -0.175621 1.150591 0.295509 -0.150023 -0.377160 -0.029647 6C 5s -7.225445 -1.578004 6.540877 0.499863 -0.597325 0.390219 6C 1pz 0.059898 -0.069806 -0.016384 -0.054286 -0.089716 -0.027927 6C 1px -0.001786 0.026026 -0.036420 0.163914 0.223301 0.096185 6C 1py -0.058511 0.068744 0.040694 0.051020 0.061085 0.024062 6C 2pz 0.286696 -0.066815 -0.134220 -0.008397 0.013544 0.020063 6C 2px 0.057834 0.080458 -0.217717 -0.041497 -0.037391 -0.068314 6C 2py -0.292705 0.134767 0.164929 0.002067 -0.077133 0.004960 6C 3pz -4.722705 -1.915061 1.980805 0.206579 0.478454 -0.116829 6C 3px -2.695045 -1.515480 1.266941 -0.948302 -0.499446 0.102944 6C 3py 7.535365 3.497460 -3.182557 -0.134980 -0.702311 0.126610 6C 1dz2 0.003021 -0.000248 -0.000909 -0.000176 -0.005425 0.001100 6C 1dxz 0.008239 0.002678 -0.003081 0.003021 0.007224 0.000428 6C 1dyz -0.008424 -0.004499 0.008739 0.003168 0.009907 0.001294 6C 1dx2y2 -0.016658 0.000627 0.005155 0.004316 0.005097 0.001486 6C 1dxy -0.006026 -0.003835 0.003333 -0.010202 -0.011497 -0.009250 6C 2dz2 -0.006604 -0.141895 -0.060401 -0.083895 0.050534 -0.082893 6C 2dxz -0.021130 -0.049954 -0.007132 0.117744 0.217130 0.026377 6C 2dyz 0.110494 -0.065726 -0.094283 0.091097 0.035085 0.093107 6C 2dx2y2 -0.002723 0.027979 0.092143 0.145499 0.125424 0.094961 6C 2dxy 0.010257 -0.021998 -0.020648 -0.113879 -0.217188 -0.084286 6C 1f0 -0.002332 0.002975 0.004198 -0.004167 -0.011630 -0.003252 6C 1f+1 -0.006109 0.007586 0.010597 0.004178 0.006775 0.004803 6C 1f-1 -0.001266 -0.001890 -0.000138 -0.004639 0.000217 -0.004424 6C 1f+2 0.007052 -0.001584 -0.002412 0.000937 0.002944 0.002483 6C 1f-2 0.009643 -0.006628 -0.006837 0.011876 0.016906 0.008293 6C 1f+3 -0.010076 0.007908 0.012326 0.006367 0.002967 0.007094 6C 1f-3 0.010737 -0.008932 -0.012683 -0.002264 0.006091 -0.000411 7C 1s 0.007143 -0.000249 -0.006542 0.000322 0.001636 -0.001735 7C 2s 0.015311 -0.000398 -0.015163 0.000710 0.003156 -0.004295 7C 3s -0.026670 0.107485 -0.019877 0.017086 -0.008258 0.036290 7C 4s -0.393936 -1.112655 0.154489 -0.224616 0.071671 -0.245360 7C 5s 6.103419 0.989844 6.796941 0.927648 0.377278 0.592490 7C 1pz -0.027722 0.031114 -0.047774 -0.054957 -0.035846 0.075837 7C 1px -0.035365 0.057883 0.025243 0.155675 0.065734 -0.232492 7C 1py -0.004348 0.033008 -0.016786 0.002907 0.008783 -0.051937 7C 2pz -0.167360 0.119037 -0.217643 0.045586 0.018203 -0.016993 7C 2px -0.164529 0.066730 0.082163 -0.067194 -0.100383 0.055644 7C 2py -0.245008 0.053169 -0.156339 -0.042709 0.000578 -0.015982 7C 3pz 5.598034 4.374188 3.736081 1.267929 -0.378435 0.801362 7C 3px 1.375913 0.706477 0.602631 -0.883014 -0.003198 0.711232 7C 3py 4.171331 2.571513 2.522523 0.570718 -0.017351 0.776602 7C 1dz2 -0.002553 -0.004727 -0.003711 -0.005302 -0.004540 0.008223 7C 1dxz -0.004632 0.000986 -0.002226 0.007870 0.005570 -0.011019 7C 1dyz -0.003268 -0.008460 -0.010250 -0.003128 0.004136 -0.000475 7C 1dx2y2 0.002889 0.004378 0.004374 -0.000703 -0.000671 0.000187 7C 1dxy -0.000991 0.000549 -0.001548 0.005212 0.000279 -0.011022 7C 2dz2 -0.187198 0.002579 -0.010727 -0.095493 0.005849 0.082377 7C 2dxz -0.034099 0.130022 -0.056686 0.211987 0.123721 -0.235211 7C 2dyz -0.048913 0.006942 0.073563 0.012891 -0.082518 0.012673 7C 2dx2y2 0.049930 -0.187534 0.044727 -0.017011 0.110887 -0.030170 7C 2dxy 0.041595 -0.052476 0.062321 0.118649 0.093397 -0.201469 7C 1f0 0.004743 -0.005192 0.005738 -0.000031 -0.003271 0.002192 7C 1f+1 0.008618 -0.013283 0.012334 -0.003991 0.004182 -0.001747 7C 1f-1 0.003335 0.000537 0.002495 0.004114 0.004661 -0.006217 7C 1f+2 -0.000521 0.011741 -0.009380 0.009488 0.002879 -0.009384 7C 1f-2 -0.001291 0.000134 0.001305 -0.006161 -0.006450 0.006322 7C 1f+3 0.004451 0.001926 -0.003034 0.007892 0.005045 -0.012462 7C 1f-3 0.006030 -0.006551 0.010232 0.006875 0.006653 -0.014341 8C 1s -0.000880 -0.018059 0.006211 -0.001405 0.001927 0.001004 8C 2s -0.004698 -0.043500 0.016265 -0.002838 0.005053 0.002000 8C 3s 0.007025 0.065552 -0.007411 -0.013164 -0.012093 -0.000839 8C 4s -0.148900 0.121347 0.014945 0.191803 -0.037902 0.004583 8C 5s 12.869915 5.698614 -7.554129 -0.559629 -0.389523 0.038136 8C 1pz -0.008001 0.043106 -0.011845 0.006482 0.026609 -0.000543 8C 1px 0.017332 -0.020533 -0.012668 -0.068931 -0.112511 -0.027984 8C 1py 0.016082 -0.007775 0.013741 -0.011406 -0.028000 0.004875 8C 2pz -0.095774 0.260844 -0.015522 0.025216 0.032566 0.039321 8C 2px -0.003940 -0.000435 -0.024908 -0.311680 -0.392775 -0.184490 8C 2py 0.172179 -0.171546 -0.011942 -0.023280 -0.129226 0.042988 8C 3pz -1.576589 -1.121608 0.813737 -0.008765 -0.129031 0.116664 8C 3px -1.251543 -0.300469 0.600714 0.530844 1.164090 -0.229271 8C 3py 3.476772 1.342192 -2.139619 0.073515 0.130839 -0.096148 8C 1dz2 -0.000560 0.000799 0.000442 -0.001238 0.000345 -0.000132 8C 1dxz 0.002046 0.000887 -0.002440 0.000950 -0.002805 0.000771 8C 1dyz 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0.012778 33O 1f0 -0.001829 0.000051 0.000610 -0.001057 -0.000232 0.000425 33O 1f+1 0.001020 -0.001977 0.000877 -0.001454 -0.001041 0.002009 33O 1f-1 -0.000973 -0.000133 -0.001429 -0.000236 -0.001399 0.000757 33O 1f+2 -0.000291 0.001207 -0.000352 0.001730 0.001216 -0.002168 33O 1f-2 -0.000503 -0.001367 -0.000928 -0.000210 0.000540 0.000402 33O 1f+3 -0.000617 0.000085 -0.000672 0.000524 0.000788 -0.000166 33O 1f-3 -0.000098 -0.000833 0.000224 -0.000069 0.000343 0.000083 34O 1s -0.000720 0.002428 -0.004178 -0.004316 -0.000906 -0.003490 34O 2s -0.000259 0.006423 -0.010650 -0.011459 -0.003104 -0.008493 34O 3s -0.028196 -0.015808 0.031102 0.034235 0.017527 0.014950 34O 4s 0.157717 0.056637 0.000023 -0.028120 -0.035384 0.048514 34O 5s -0.665597 -1.050284 -0.376754 -0.382276 -0.361907 -0.422476 34O 1pz 0.002977 0.034281 -0.029946 -0.034596 0.046049 -0.021172 34O 1px -0.028425 0.014903 -0.009743 0.087251 0.105705 0.048316 34O 1py 0.024328 -0.031812 0.011147 -0.041813 -0.044365 -0.062689 34O 2pz 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-0.003591 0.011337 0.007682 0.020635 0.017497 0.016716 34O 1f0 -0.000166 0.000236 0.000864 -0.000257 -0.001234 0.000087 34O 1f+1 -0.001679 0.000538 0.001103 0.001196 0.001147 0.000758 34O 1f-1 0.000121 -0.000127 -0.000094 -0.000519 -0.000859 0.000074 34O 1f+2 -0.001415 -0.000994 0.001587 -0.000086 0.000086 -0.000633 34O 1f-2 -0.000269 0.000079 0.000051 -0.000614 -0.001181 -0.000109 34O 1f+3 -0.001737 0.001462 0.000570 0.000548 0.000984 0.000743 34O 1f-3 0.000839 -0.001524 -0.000892 -0.001036 -0.002027 -0.000905 35O 1s 0.000625 -0.002056 -0.003258 -0.003118 -0.003130 0.002914 35O 2s 0.000244 -0.005624 -0.008318 -0.008596 -0.007197 0.007692 35O 3s 0.026809 0.014658 0.023628 0.030617 0.006264 -0.021552 35O 4s -0.172787 -0.064722 -0.009801 -0.054291 0.089128 -0.043387 35O 5s 0.345922 1.283458 -0.106608 -0.110383 -0.638963 1.108950 35O 1pz -0.010038 -0.001202 0.017287 -0.008260 0.050117 -0.042390 35O 1px 0.012396 0.031334 0.015564 0.058724 0.055243 -0.112931 35O 1py 0.036845 -0.014037 -0.011512 0.065395 -0.000887 -0.097627 35O 2pz -0.010970 0.027944 0.056234 -0.050759 0.082703 0.010433 35O 2px -0.055988 0.074969 -0.025446 0.040301 0.041187 -0.065920 35O 2py 0.038013 -0.015287 -0.027670 0.082890 -0.081871 -0.093850 35O 3pz -0.354096 -0.255919 -0.463958 0.249603 -0.030055 -0.629822 35O 3px 0.161272 0.817400 -0.109946 -0.318566 -0.317030 0.431953 35O 3py -0.241776 0.462879 -0.192928 -0.310116 0.191493 0.015137 35O 1dz2 -0.000865 0.000052 -0.000172 0.001125 -0.001059 -0.002345 35O 1dxz 0.003886 -0.000029 0.001630 -0.004458 -0.000412 0.003284 35O 1dyz 0.001168 -0.000724 0.000695 -0.000488 0.001313 -0.000933 35O 1dx2y2 -0.000784 -0.001597 0.001261 0.001351 -0.000021 -0.001039 35O 1dxy 0.002382 -0.004171 0.000094 -0.000632 0.001412 0.000421 35O 2dz2 -0.005630 -0.014908 0.002443 0.015868 0.010329 -0.041058 35O 2dxz -0.007733 -0.000100 -0.004609 -0.016792 -0.013510 0.017376 35O 2dyz 0.003898 0.010647 0.002739 0.014954 -0.000078 0.013813 35O 2dx2y2 -0.005738 0.002456 -0.006691 -0.014284 -0.013471 0.023928 35O 2dxy -0.014465 0.014822 0.001709 -0.020895 -0.018196 0.041378 35O 1f0 0.000266 -0.000937 -0.000239 0.000352 0.000528 -0.000796 35O 1f+1 -0.000200 -0.000269 0.000738 0.001353 0.000509 -0.001778 35O 1f-1 -0.000256 -0.000545 -0.001143 0.000598 0.000490 -0.001535 35O 1f+2 -0.001416 0.001090 0.000130 -0.000405 0.000282 0.001009 35O 1f-2 -0.000311 0.000882 -0.000377 -0.000282 -0.000411 0.000684 35O 1f+3 0.001146 0.000647 0.000446 0.000324 -0.001099 -0.000474 35O 1f-3 0.001354 -0.001383 0.000584 0.001048 0.001026 -0.002214 204 205 206 207 208 209 0.58548 0.59396 0.61217 0.61399 0.62331 0.62850 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.001748 -0.000582 0.006520 -0.001651 -0.001026 -0.003648 0Cu 2s -0.006540 0.000891 -0.023071 0.007304 0.005724 0.008206 0Cu 3s 0.012076 -0.006256 0.047348 -0.009501 -0.003866 -0.034612 0Cu 4s 0.034276 0.002366 0.113227 -0.047095 -0.043636 -0.008649 0Cu 5s -0.562401 -0.139180 -0.840939 0.464394 0.544421 0.000270 0Cu 6s 0.202939 2.160417 -2.972160 1.043947 -0.175709 0.500445 0Cu 1pz -0.011512 -0.010746 0.002151 0.010609 -0.005867 -0.001077 0Cu 1px -0.008744 -0.005531 -0.008270 0.006610 0.002540 0.015248 0Cu 1py 0.004787 0.012562 -0.000539 0.012046 0.000935 -0.003068 0Cu 2pz 0.031821 0.031002 -0.005359 -0.029111 0.019489 0.003963 0Cu 2px 0.024255 0.017226 0.021413 -0.018026 -0.007556 -0.042933 0Cu 2py -0.012671 -0.033720 0.000865 -0.036441 -0.002220 0.008337 0Cu 3pz 0.024807 0.008295 -0.010969 -0.026477 -0.024334 -0.009631 0Cu 3px 0.017711 -0.010534 0.034694 -0.018957 -0.000571 -0.026103 0Cu 3py -0.016739 -0.038347 0.008715 0.009633 -0.007925 0.008633 0Cu 1dz2 -0.022395 -0.023051 -0.003208 -0.016007 0.013780 0.013039 0Cu 1dxz -0.007287 -0.005622 0.003967 0.028310 0.013713 0.007578 0Cu 1dyz 0.006208 0.008175 0.003967 0.006891 -0.015448 -0.015537 0Cu 1dx2y2 -0.024510 -0.012877 -0.007221 0.003466 -0.013038 0.038110 0Cu 1dxy -0.005685 0.000368 -0.005611 -0.000733 0.037182 0.001083 0Cu 2dz2 -0.027829 -0.008743 -0.014374 -0.012483 -0.002845 0.002636 0Cu 2dxz -0.018427 0.002367 -0.011590 0.030934 0.011393 0.005956 0Cu 2dyz -0.000800 0.001235 -0.001696 0.008969 -0.008444 -0.012921 0Cu 2dx2y2 -0.025044 -0.006040 0.013948 0.005957 -0.016454 0.012658 0Cu 2dxy -0.007823 0.002834 0.005989 -0.005662 0.034822 -0.002345 0Cu 3dz2 0.131799 0.009317 0.107909 0.053905 0.045547 0.028049 0Cu 3dxz 0.091202 -0.024421 0.113434 -0.139405 -0.041200 -0.037588 0Cu 3dyz 0.063201 0.014604 0.028868 -0.046728 0.029934 0.075612 0Cu 3dx2y2 0.106481 0.025510 -0.148504 -0.036759 0.052270 -0.001723 0Cu 3dxy 0.038039 -0.031605 -0.063107 0.030483 -0.144690 0.039522 0Cu 4pz -0.502560 -0.227664 0.073029 0.805339 0.299501 0.266663 0Cu 4px -0.243766 0.004498 -0.270458 0.386987 -0.022778 0.438286 0Cu 4py 0.319102 0.793455 -0.118043 -0.021521 0.380032 -0.178446 0Cu 4dz2 -0.631787 -0.684298 -0.506598 -0.116707 0.867194 0.006201 0Cu 4dxz -0.111616 -0.487011 -0.609945 -0.084933 -0.041841 0.541664 0Cu 4dyz -0.301230 -0.077657 -0.007827 0.338450 -0.125118 0.335459 0Cu 4dx2y2 -0.030296 -0.102862 0.734638 0.103362 0.641262 0.352740 0Cu 4dxy 0.240245 0.104436 0.313659 0.320214 0.175170 -0.329720 0Cu 1f0 0.000368 -0.000271 0.000102 -0.000044 -0.000991 0.001036 0Cu 1f+1 -0.000173 -0.001057 -0.000032 0.000873 -0.000351 -0.000099 0Cu 1f-1 0.000328 -0.000096 -0.000078 -0.000938 0.000988 0.000189 0Cu 1f+2 -0.001010 -0.000689 -0.000035 -0.001051 0.000175 -0.000267 0Cu 1f-2 -0.000520 0.000499 -0.000187 0.000108 -0.000009 -0.000910 0Cu 1f+3 0.000813 0.000069 0.000143 -0.000140 -0.000591 -0.000088 0Cu 1f-3 0.000715 0.000726 -0.000226 0.000779 -0.000158 -0.000648 1Cu 1s 0.001767 0.000765 0.006598 0.000437 0.001074 -0.003527 1Cu 2s -0.006789 -0.001515 -0.023401 -0.003096 -0.006101 0.007458 1Cu 3s 0.011910 0.007630 0.047864 0.000534 0.003872 -0.034294 1Cu 4s 0.037170 0.000679 0.116882 0.027022 0.047072 -0.003698 1Cu 5s -0.626581 0.075253 -0.918621 -0.337907 -0.598996 -0.019556 1Cu 6s 0.441897 -2.104973 -3.061320 -0.444365 0.183511 0.449959 1Cu 1pz 0.012599 -0.010145 -0.000054 0.010221 -0.005118 0.000948 1Cu 1px 0.009183 -0.004425 0.009155 0.004790 0.002650 -0.015064 1Cu 1py -0.005122 0.010632 0.002716 0.010890 0.000940 0.002961 1Cu 2pz -0.035077 0.029387 -0.000417 -0.028108 0.017445 -0.003509 1Cu 2px -0.025872 0.014160 -0.023991 -0.013326 -0.007834 0.042567 1Cu 2py 0.013472 -0.028615 -0.007472 -0.033396 -0.002335 -0.008184 1Cu 3pz -0.025355 0.007212 0.005858 -0.025770 -0.026225 0.008959 1Cu 3px -0.014689 -0.012400 -0.035758 -0.011367 -0.001173 0.024483 1Cu 3py 0.019375 -0.032429 -0.006843 0.013101 -0.006853 -0.007180 1Cu 1dz2 -0.023765 0.020249 0.000594 0.015722 -0.013810 0.013179 1Cu 1dxz -0.008132 0.005097 -0.000922 -0.029683 -0.015655 0.006941 1Cu 1dyz 0.007456 -0.007405 0.002406 -0.006665 0.016416 -0.014308 1Cu 1dx2y2 -0.024722 0.009849 -0.007771 -0.003048 0.011936 0.038685 1Cu 1dxy -0.004274 -0.001254 -0.005038 0.001284 -0.037916 -0.000774 1Cu 2dz2 -0.027664 0.005075 -0.011684 0.014520 0.002894 0.003402 1Cu 2dxz -0.018315 -0.003707 -0.017205 -0.028438 -0.012287 0.005445 1Cu 2dyz -0.000078 -0.001339 -0.003418 -0.007685 0.009281 -0.011997 1Cu 2dx2y2 -0.024490 0.002994 0.012972 -0.008700 0.016006 0.012977 1Cu 2dxy -0.006415 -0.003529 0.007449 0.004117 -0.034464 -0.003714 1Cu 3dz2 0.128146 0.007808 0.094745 -0.074397 -0.048029 0.025359 1Cu 3dxz 0.088579 0.029650 0.136698 0.117956 0.045425 -0.034831 1Cu 3dyz 0.062278 -0.006512 0.036634 0.036212 -0.036985 0.073930 1Cu 3dx2y2 0.107914 -0.012282 -0.138044 0.063862 -0.052059 -0.005449 1Cu 3dxy 0.032696 0.034360 -0.068028 -0.017831 0.143058 0.043975 1Cu 4pz 0.537727 -0.210697 0.084238 0.796348 0.357312 -0.260328 1Cu 4px 0.221944 0.025859 0.312976 0.322033 -0.008716 -0.417749 1Cu 4py -0.381360 0.698946 0.112772 -0.065559 0.378261 0.174313 1Cu 4dz2 -0.676427 0.608713 -0.445573 0.218965 -0.873160 -0.051502 1Cu 4dxz -0.159138 0.476483 -0.565874 0.141660 -0.050544 0.522107 1Cu 4dyz -0.292222 0.043641 -0.085117 -0.346149 0.080111 0.357832 1Cu 4dx2y2 -0.089342 0.112680 0.682087 -0.235530 -0.666259 0.383971 1Cu 4dxy 0.246855 -0.093079 0.226933 -0.370846 -0.204335 -0.330502 1Cu 1f0 -0.000319 -0.000301 -0.000092 0.000027 -0.000936 -0.001110 1Cu 1f+1 0.000330 -0.001013 0.000210 0.000939 -0.000246 0.000095 1Cu 1f-1 -0.000360 -0.000089 -0.000112 -0.000879 0.000960 -0.000172 1Cu 1f+2 0.001069 -0.000624 -0.000162 -0.001053 0.000160 0.000228 1Cu 1f-2 0.000481 0.000605 0.000214 0.000092 -0.000077 0.000930 1Cu 1f+3 -0.000844 -0.000040 -0.000149 -0.000091 -0.000569 0.000065 1Cu 1f-3 -0.000786 0.000638 0.000382 0.000760 -0.000074 0.000646 2C 1s 0.003478 -0.007184 -0.003489 -0.002078 -0.009708 -0.002075 2C 2s 0.008503 -0.017886 -0.007428 -0.008998 -0.025827 -0.005202 2C 3s -0.012950 0.010617 -0.016133 0.059988 0.017793 -0.005063 2C 4s -0.148015 0.162069 0.194281 -0.337066 0.172005 -0.042947 2C 5s 1.980666 0.773083 0.576015 6.610521 3.034753 1.915532 2C 1pz -0.020563 0.005814 -0.040632 0.031745 0.004484 -0.013092 2C 1px 0.029282 -0.014132 -0.015580 0.024663 0.026010 -0.011336 2C 1py 0.012077 -0.040727 -0.033016 0.004962 -0.026655 0.010487 2C 2pz -0.104972 0.007797 -0.138444 0.106103 -0.026142 -0.022755 2C 2px 0.103417 -0.120728 -0.037521 0.063971 0.144404 -0.066675 2C 2py 0.169759 -0.160340 -0.091178 0.049087 -0.053396 0.027228 2C 3pz 0.545106 0.227816 0.619478 1.377813 0.481355 0.461205 2C 3px 0.058674 -0.111668 0.312005 0.075909 0.180824 0.015249 2C 3py 0.033195 0.597410 0.408890 1.253248 1.294536 0.021612 2C 1dz2 0.006037 -0.001023 0.002865 0.002939 0.001041 0.001348 2C 1dxz 0.000846 0.001699 0.002037 0.000415 -0.002954 0.001936 2C 1dyz -0.002985 0.002657 0.001738 0.002374 0.002686 -0.000462 2C 1dx2y2 -0.001337 0.000531 -0.001111 -0.000479 -0.002447 0.000527 2C 1dxy -0.000794 -0.001469 -0.000119 -0.000624 0.003372 -0.001242 2C 2dz2 0.086536 -0.047613 0.008254 0.049421 -0.096863 0.062329 2C 2dxz -0.016733 -0.010360 -0.012460 0.026266 0.021334 -0.013807 2C 2dyz 0.005150 -0.036322 0.018461 0.035596 0.003383 -0.068531 2C 2dx2y2 0.134395 -0.031277 0.048004 -0.011541 -0.009657 0.048157 2C 2dxy 0.025941 0.020523 0.008644 0.002987 -0.136982 0.035845 2C 1f0 -0.003769 -0.001109 -0.000179 0.002077 0.005269 0.001020 2C 1f+1 -0.006884 0.000459 0.000226 0.002292 -0.001589 -0.002459 2C 1f-1 -0.000449 0.003906 0.001285 0.005228 0.006883 0.003381 2C 1f+2 -0.005083 -0.001550 -0.001950 -0.003468 -0.005231 0.002331 2C 1f-2 -0.002227 0.005005 0.003474 0.004302 0.010666 0.002494 2C 1f+3 0.003028 -0.006325 -0.002207 -0.000688 -0.007629 -0.002720 2C 1f-3 -0.000054 0.005869 0.003386 0.002798 0.009287 -0.000505 3C 1s 0.002142 0.003204 -0.005822 -0.009642 -0.000057 -0.004851 3C 2s 0.004751 0.010250 -0.013308 -0.025627 0.002069 -0.013060 3C 3s -0.001908 -0.037506 -0.010196 0.023409 -0.032306 -0.000254 3C 4s 0.088818 0.196147 0.251287 0.158519 0.136816 0.144156 3C 5s -2.417407 -5.234416 0.948458 2.554873 -2.653964 0.922034 3C 1pz -0.019226 0.015681 -0.034927 -0.039105 -0.002293 -0.018874 3C 1px 0.054923 0.002756 -0.009538 -0.011238 -0.012205 0.012166 3C 1py -0.012230 0.011561 0.042035 -0.019322 0.036310 -0.010464 3C 2pz -0.121149 0.022680 -0.139794 -0.132726 -0.023964 -0.045386 3C 2px 0.186849 0.003906 -0.028622 -0.020481 -0.093859 0.038841 3C 2py -0.149300 0.027780 0.121706 -0.038151 0.116581 -0.043453 3C 3pz 0.106593 -1.132119 0.539346 1.052463 -0.396605 0.609073 3C 3px -0.602465 -0.243542 0.228509 0.664395 -0.596943 0.066267 3C 3py 0.680910 1.232600 -0.719809 -0.348809 0.400690 0.034699 3C 1dz2 0.003074 0.000122 -0.000211 0.000401 0.001663 0.000259 3C 1dxz -0.001858 -0.000176 0.001333 0.001721 -0.002042 0.000062 3C 1dyz -0.004354 0.001974 -0.003114 -0.003881 0.000006 -0.003072 3C 1dx2y2 0.003300 0.003195 -0.002295 0.000781 -0.000187 0.002549 3C 1dxy 0.002318 0.001937 -0.000685 -0.000153 0.000282 0.000565 3C 2dz2 0.096185 0.058408 0.021614 0.116867 -0.038287 0.080236 3C 2dxz 0.139737 -0.065972 0.010638 0.023985 0.064581 0.046638 3C 2dyz -0.026419 0.014331 -0.011690 0.044039 0.035488 0.027753 3C 2dx2y2 -0.034193 -0.003209 0.022225 0.036211 0.068292 0.021561 3C 2dxy 0.005281 -0.001679 -0.001150 -0.012351 0.028647 0.026817 3C 1f0 -0.001663 0.000738 0.000539 -0.001055 0.002479 -0.001079 3C 1f+1 -0.003558 -0.003654 0.005741 0.012080 -0.001614 0.007407 3C 1f-1 0.006202 -0.000989 0.002954 0.002722 0.001181 0.002154 3C 1f+2 0.002734 0.004111 -0.004709 -0.010394 0.002933 -0.007936 3C 1f-2 -0.001350 0.002819 -0.000652 -0.003411 0.002213 -0.001058 3C 1f+3 0.001559 -0.005682 0.003335 0.006275 0.000916 0.003417 3C 1f-3 -0.006262 -0.001112 -0.000983 0.000928 0.003814 -0.001214 4C 1s -0.005463 0.001028 0.012403 0.000409 0.003202 0.000383 4C 2s -0.011753 0.001691 0.030017 0.001399 0.004926 0.000230 4C 3s 0.019544 0.031801 -0.206949 -0.102597 0.102500 0.123185 4C 4s 0.054861 -0.193399 0.993566 1.274384 -0.552742 -1.040271 4C 5s -1.383097 -0.863491 1.611758 -3.928034 -2.292611 -2.404721 4C 1pz 0.020034 -0.018885 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4C 2dyz 0.143081 -0.058087 0.070692 -0.100831 -0.247223 -0.030854 4C 2dx2y2 -0.170598 0.051759 0.085459 0.173191 0.057437 -0.157798 4C 2dxy 0.043405 -0.133667 0.070520 0.053871 -0.013497 -0.055337 4C 1f0 -0.000050 0.000374 -0.005073 -0.004866 0.009157 0.005033 4C 1f+1 0.002781 0.005953 -0.011420 -0.009333 0.008766 0.013519 4C 1f-1 -0.001485 0.004079 -0.000691 -0.003313 -0.001633 0.002065 4C 1f+2 -0.009367 0.003361 0.008861 0.008341 -0.006941 -0.013482 4C 1f-2 -0.000574 -0.006179 0.000478 -0.000698 0.001790 -0.001345 4C 1f+3 0.001999 0.000017 0.003018 0.000328 0.002892 -0.000377 4C 1f-3 -0.003238 0.006244 -0.009934 -0.009018 0.007971 0.013549 5C 1s 0.006127 -0.002200 0.014246 0.002593 0.000960 0.004819 5C 2s 0.013485 -0.005872 0.033807 0.004033 0.002227 0.009645 5C 3s -0.053214 0.074013 -0.213270 0.082075 0.080444 0.053696 5C 4s 0.200399 -0.757962 1.017047 -0.412825 -1.028535 -0.537353 5C 5s 1.997727 3.371918 1.726918 -2.210975 1.160670 -0.695034 5C 1pz -0.003057 0.003611 -0.039394 0.096018 0.000981 0.043666 5C 1px -0.103012 0.038134 -0.062951 0.003205 -0.014643 -0.021868 5C 1py 0.007915 -0.042871 0.076657 -0.002310 -0.032807 -0.029243 5C 2pz 0.035569 0.055654 0.067434 -0.025818 -0.112235 -0.129004 5C 2px 0.002100 -0.195824 0.082643 -0.217715 -0.022253 0.088140 5C 2py -0.101983 -0.010363 -0.148711 0.079506 0.184404 0.060822 5C 3pz -0.729743 -0.979375 1.009772 -0.299472 -0.699288 -0.632032 5C 3px -0.376482 -1.349868 0.894910 -0.013886 -0.007116 0.356052 5C 3py 0.909480 2.264862 -1.895899 -1.049788 1.497214 -0.160551 5C 1dz2 0.000153 0.006723 -0.005240 -0.002573 0.003391 -0.002767 5C 1dxz 0.002933 -0.004957 -0.004668 0.001828 0.006046 0.005658 5C 1dyz -0.003795 0.008227 -0.003365 -0.003788 0.010137 0.000887 5C 1dx2y2 0.007196 0.001297 0.009624 -0.017486 -0.000748 -0.006004 5C 1dxy -0.003063 0.005662 0.000074 -0.006108 0.004013 -0.008261 5C 2dz2 -0.240119 0.032122 -0.140949 -0.035071 0.060997 -0.028222 5C 2dxz -0.096275 0.051808 -0.073757 -0.094804 0.103849 -0.058964 5C 2dyz 0.179673 -0.079306 -0.033271 0.206498 0.006454 0.179896 5C 2dx2y2 0.058592 -0.153514 0.108014 -0.001024 -0.125390 0.021532 5C 2dxy -0.032018 0.051576 0.013843 0.108364 -0.151736 0.042576 5C 1f0 0.003049 -0.004174 -0.005402 0.001374 0.006806 0.003852 5C 1f+1 -0.007912 0.009143 -0.009339 0.005413 0.002680 0.003057 5C 1f-1 0.006171 -0.000413 0.002749 0.002308 -0.001776 0.002811 5C 1f+2 -0.006236 0.000944 -0.000866 0.001645 -0.003865 -0.001441 5C 1f-2 0.001200 0.000266 0.006852 -0.002037 -0.007967 -0.003698 5C 1f+3 -0.007628 0.003795 -0.011150 0.006838 0.009351 0.005046 5C 1f-3 0.007638 -0.004622 0.011275 -0.009916 -0.009208 -0.004407 6C 1s 0.005843 0.002814 0.013553 -0.005215 -0.000839 0.004582 6C 2s 0.012713 0.007210 0.032531 -0.010313 -0.001954 0.009203 6C 3s -0.042333 -0.079090 -0.221857 -0.038342 -0.078050 0.042711 6C 4s 0.104948 0.775594 1.051673 0.199030 1.000549 -0.432499 6C 5s 2.282929 -3.079470 2.093735 1.774625 -1.216203 -0.630473 6C 1pz 0.007110 0.003132 0.056903 0.087741 0.003569 -0.042263 6C 1px 0.094406 0.051348 0.062080 -0.009329 -0.016934 0.023100 6C 1py -0.005727 -0.042429 -0.075320 0.011448 -0.035384 0.026987 6C 2pz -0.031680 0.051389 -0.072372 -0.017276 -0.108448 0.119228 6C 2px 0.004731 -0.197648 -0.106777 -0.177888 -0.030085 -0.111901 6C 2py 0.095194 0.001846 0.158910 0.049374 0.174331 -0.043917 6C 3pz 0.763631 -0.863958 -1.052349 -0.155701 -0.731792 0.637246 6C 3px 0.503953 -1.271370 -0.831028 0.199449 0.015835 -0.414707 6C 3py -1.057389 2.100865 1.661176 -1.345596 1.521607 0.153322 6C 1dz2 0.001146 -0.006496 -0.004516 0.003942 -0.003119 -0.003244 6C 1dxz 0.002493 0.005055 -0.004830 -0.001141 -0.006045 0.005164 6C 1dyz -0.003019 -0.008500 -0.002649 0.004089 -0.010250 0.000549 6C 1dx2y2 0.007008 -0.000384 0.012373 0.015216 0.000872 -0.005077 6C 1dxy -0.002334 -0.006263 0.001525 0.006163 -0.003899 -0.008400 6C 2dz2 -0.232411 -0.060980 -0.127824 0.063209 -0.065802 -0.035621 6C 2dxz -0.089919 -0.060735 -0.056493 0.106224 -0.093465 -0.060997 6C 2dyz 0.170880 0.099976 -0.071474 -0.198857 -0.004951 0.174047 6C 2dx2y2 0.041544 0.158444 0.100828 -0.023753 0.125145 0.034070 6C 2dxy -0.028274 -0.053972 -0.002549 -0.103944 0.151229 0.041093 6C 1f0 -0.002747 -0.004400 0.005596 0.000614 0.006722 -0.003531 6C 1f+1 0.006913 0.009968 0.009816 0.003055 0.002341 -0.002137 6C 1f-1 -0.006023 -0.001240 -0.002055 0.002842 -0.001999 -0.003022 6C 1f+2 0.006274 0.001626 0.001247 0.001363 -0.003763 0.001271 6C 1f-2 -0.000855 0.000307 -0.007241 -0.000695 -0.007123 0.003230 6C 1f+3 0.007167 0.004983 0.011899 0.004430 0.009658 -0.003792 6C 1f-3 -0.006825 -0.005332 -0.012427 -0.007328 -0.008835 0.003155 7C 1s -0.005426 -0.001729 0.012063 -0.002509 -0.002857 0.000340 7C 2s -0.011761 -0.003214 0.029089 -0.006545 -0.004160 0.000200 7C 3s 0.024036 -0.027506 -0.182767 0.139304 -0.107588 0.121725 7C 4s 0.024730 0.187387 0.734383 -1.445225 0.581252 -1.041239 7C 5s -1.354084 0.708130 2.299833 3.600928 2.326125 -2.359360 7C 1pz -0.018286 -0.017726 0.090016 -0.053750 0.035339 -0.033360 7C 1px 0.100673 0.036848 -0.008388 -0.019935 -0.048087 -0.016550 7C 1py 0.007381 0.071938 0.046649 -0.029615 0.057005 -0.018332 7C 2pz 0.022132 -0.027383 -0.135468 0.169576 -0.104969 0.235405 7C 2px 0.044990 -0.138662 0.006071 0.017221 -0.110286 -0.009091 7C 2py -0.025997 -0.056493 -0.064612 0.089092 -0.140666 0.069340 7C 3pz -0.757859 0.275727 -1.180051 3.164834 1.279091 0.153300 7C 3px -0.372198 0.101205 0.104400 0.575862 0.229019 -0.270835 7C 3py -0.713642 -0.301019 -0.741045 1.769881 -0.070712 -0.293309 7C 1dz2 0.001344 -0.009689 -0.003866 -0.004430 -0.011354 -0.001837 7C 1dxz 0.008586 0.000595 -0.008100 0.000965 -0.011668 0.003449 7C 1dyz -0.002353 -0.000463 -0.002300 -0.014933 -0.007841 0.000653 7C 1dx2y2 0.004187 0.004362 0.009360 -0.004075 0.003275 -0.010995 7C 1dxy 0.001426 0.001055 0.001283 -0.008060 0.005509 0.000028 7C 2dz2 -0.163105 -0.051104 -0.002493 0.140529 0.026602 0.014926 7C 2dxz -0.014129 0.035318 -0.068941 0.104180 -0.022003 0.022374 7C 2dyz 0.137002 0.076403 0.086156 0.082562 0.239593 -0.023585 7C 2dx2y2 -0.169768 -0.074075 0.050538 -0.179351 -0.048628 -0.163412 7C 2dxy 0.026096 0.125954 0.057307 -0.073644 0.008947 -0.056642 7C 1f0 0.000213 0.000533 0.003903 -0.005428 0.009385 -0.004626 7C 1f+1 -0.003404 0.005385 0.009554 -0.011503 0.009179 -0.013622 7C 1f-1 0.000789 0.003797 -0.000061 -0.003574 -0.001636 -0.002206 7C 1f+2 0.008608 0.003937 -0.007310 0.009366 -0.007785 0.013300 7C 1f-2 0.001532 -0.005669 -0.000426 -0.000483 0.002075 0.001426 7C 1f+3 -0.002301 -0.000830 -0.003176 0.000796 0.002519 0.000483 7C 1f-3 0.002080 0.005709 0.007702 -0.010903 0.008039 -0.013606 8C 1s 0.002867 -0.002913 -0.003937 0.010647 0.000255 -0.004538 8C 2s 0.006723 -0.009560 -0.008335 0.027848 -0.001583 -0.012340 8C 3s -0.006337 0.036877 -0.014688 -0.021039 0.031734 0.001242 8C 4s 0.095515 -0.182734 0.217544 -0.211169 -0.141567 0.132244 8C 5s -2.807878 4.839451 0.451234 -2.579899 2.699696 0.894957 8C 1pz 0.014954 0.017138 0.026858 -0.045866 -0.003375 0.017768 8C 1px -0.053274 -0.003577 0.007756 -0.011384 -0.011471 -0.013218 8C 1py 0.011373 0.012653 -0.045410 -0.011177 0.035954 0.012054 8C 2pz 0.107863 0.037266 0.111427 -0.156672 -0.026439 0.041728 8C 2px -0.182511 -0.020894 0.027143 -0.025054 -0.094869 -0.043499 8C 2py 0.149994 0.044169 -0.127688 -0.013234 0.118201 0.049063 8C 3pz 0.017259 -1.108224 -0.333434 1.154949 -0.386041 -0.598811 8C 3px 0.606029 -0.186176 -0.105271 0.646040 -0.618851 -0.046270 8C 3py -0.772534 1.125529 0.640319 -0.458463 0.409947 -0.043582 8C 1dz2 0.002988 0.000151 -0.000258 -0.000453 -0.001653 0.000189 8C 1dxz -0.001799 0.000089 0.000963 -0.001788 0.002108 0.000159 8C 1dyz -0.004137 -0.002462 -0.002349 0.004435 -0.000000 -0.002932 8C 1dx2y2 0.003628 -0.002750 -0.002389 -0.000407 0.000077 0.002580 8C 1dxy 0.002387 -0.001499 -0.000716 0.000279 -0.000259 0.000651 8C 2dz2 0.102003 -0.041678 -0.001255 -0.118747 0.037308 0.079389 8C 2dxz 0.131185 0.077837 0.007973 -0.029710 -0.066934 0.044440 8C 2dyz -0.025478 -0.017637 -0.018765 -0.042282 -0.037121 0.024312 8C 2dx2y2 -0.036949 -0.002910 0.015711 -0.041662 -0.070708 0.017701 8C 2dxy 0.000175 0.001702 0.001367 0.011164 -0.030509 0.024443 8C 1f0 0.001640 0.000917 -0.000811 -0.000527 0.002548 0.000909 8C 1f+1 0.004233 -0.003163 -0.003319 0.012790 -0.001335 -0.006972 8C 1f-1 -0.005923 -0.001704 -0.002431 0.003282 0.001041 -0.001991 8C 1f+2 -0.003422 0.003869 0.002800 -0.011295 0.002726 0.007742 8C 1f-2 0.000996 0.002990 0.000035 -0.003667 0.002265 0.001262 8C 1f+3 -0.001207 -0.005527 -0.002195 0.006768 0.000817 -0.003161 8C 1f-3 0.006368 -0.000313 0.001073 0.000853 0.003816 0.001418 9C 1s 0.002732 0.007713 -0.003013 0.002685 0.009360 -0.001866 9C 2s 0.006712 0.019179 -0.005573 0.010159 0.024843 -0.004634 9C 3s -0.012246 -0.011976 -0.027045 -0.056279 -0.016311 -0.005358 9C 4s -0.121573 -0.185034 0.251607 0.300560 -0.167304 -0.050729 9C 5s 1.884436 -0.536088 -0.631768 -6.657710 -3.005134 1.834422 9C 1pz 0.020213 0.005906 0.045168 0.021029 0.003286 0.014583 9C 1px -0.028311 -0.012063 0.019845 0.026454 0.028060 0.011699 9C 1py -0.008562 -0.040784 0.033591 0.000144 -0.025586 -0.011617 9C 2pz 0.105557 0.013470 0.154171 0.069904 -0.026785 0.026307 9C 2px -0.087131 -0.112189 0.049405 0.068242 0.141819 0.069661 9C 2py -0.155295 -0.177599 0.098771 0.033019 -0.048342 -0.026275 9C 3pz -0.526656 0.199928 -0.345825 1.515321 0.499772 -0.462863 9C 3px -0.033026 -0.167461 -0.309499 0.083938 0.098662 -0.005243 9C 3py -0.086355 0.560771 -0.182545 1.280903 1.257610 0.031808 9C 1dz2 0.005669 0.001506 0.002200 -0.003570 -0.001145 0.001289 9C 1dxz 0.001218 -0.001277 0.001952 -0.000729 0.002921 0.002152 9C 1dyz -0.002639 -0.003015 0.001317 -0.002580 -0.002556 -0.000498 9C 1dx2y2 -0.001079 -0.000748 -0.000951 0.000735 0.002629 0.000707 9C 1dxy -0.001134 0.001466 0.000022 0.000683 -0.003218 -0.001348 9C 2dz2 0.087232 0.058874 -0.000839 -0.053466 0.093044 0.067188 9C 2dxz -0.021171 0.010963 -0.018876 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-0.000478 29O 1f-3 0.000460 0.000210 -0.000145 0.000301 0.000295 -0.001313 30O 1s -0.003778 0.006067 -0.001301 -0.001314 0.005691 -0.002748 30O 2s -0.008975 0.013797 -0.003869 -0.002754 0.013150 -0.005029 30O 3s 0.013227 -0.005863 0.018802 -0.001638 -0.011879 -0.019834 30O 4s 0.044561 -0.155261 0.010586 0.015646 -0.174311 0.140178 30O 5s -0.105305 0.122829 -0.848406 0.054855 1.161293 0.310369 30O 1pz 0.056292 -0.036897 -0.013706 -0.041742 0.089465 -0.039423 30O 1px 0.005408 0.003982 0.064488 -0.048726 -0.027129 -0.055195 30O 1py 0.004391 -0.016830 -0.006447 -0.004246 0.035222 -0.005867 30O 2pz 0.112640 -0.062068 -0.005181 -0.153666 0.139726 -0.097114 30O 2px -0.005743 -0.001081 0.091560 -0.109657 0.012439 -0.091776 30O 2py 0.080055 -0.046193 -0.042141 -0.019249 0.140129 -0.018091 30O 3pz 0.166203 0.158102 0.453133 0.734759 -0.897110 0.144971 30O 3px 0.136345 0.044191 -0.855239 0.462117 0.458594 0.673773 30O 3py -0.733479 0.236228 -0.299972 -0.020861 -0.152958 0.390679 30O 1dz2 0.002699 -0.000076 -0.000430 0.004256 0.000622 0.002966 30O 1dxz -0.002582 -0.000789 -0.002153 -0.004123 0.005666 -0.001277 30O 1dyz -0.000337 -0.000548 -0.002473 -0.000479 0.001973 -0.001150 30O 1dx2y2 -0.001560 0.001006 0.001708 -0.002822 0.000737 -0.003752 30O 1dxy 0.002339 -0.001184 -0.000270 -0.000158 -0.001937 -0.001417 30O 2dz2 -0.006774 0.002022 0.002021 -0.014254 -0.004141 -0.003436 30O 2dxz -0.011623 0.011362 0.021407 -0.022135 -0.027607 -0.016875 30O 2dyz 0.011489 -0.000372 0.029719 0.014879 -0.011701 -0.008365 30O 2dx2y2 -0.008533 -0.004981 -0.013190 0.003772 -0.010575 0.009726 30O 2dxy -0.000372 0.003062 -0.026522 0.007863 0.016507 0.014034 30O 1f0 -0.000429 0.000455 -0.001106 0.001241 0.000577 0.001672 30O 1f+1 -0.001544 0.000196 -0.000240 -0.000772 0.000076 0.000343 30O 1f-1 -0.001649 0.000304 -0.000176 -0.002265 0.001016 -0.000860 30O 1f+2 -0.000359 -0.000015 0.002296 -0.001965 0.000308 -0.001401 30O 1f-2 0.000155 0.000016 0.002524 -0.000376 -0.001508 -0.001812 30O 1f+3 0.001493 0.000494 0.000325 -0.000695 0.000985 0.000084 30O 1f-3 -0.000392 0.000526 0.002243 -0.001505 -0.001344 -0.001880 31O 1s -0.003501 -0.006506 -0.001172 0.001466 -0.005709 -0.002728 31O 2s -0.008341 -0.014833 -0.003631 0.003284 -0.013170 -0.004995 31O 3s 0.012510 0.007353 0.019486 -0.001945 0.011360 -0.019525 31O 4s 0.039274 0.158926 0.007160 -0.013946 0.175135 0.142955 31O 5s -0.102816 -0.121960 -0.840816 0.065314 -1.149427 0.254046 31O 1pz -0.051629 -0.041684 0.003715 -0.042848 0.090636 0.042287 31O 1px -0.008172 0.003268 -0.073213 -0.036094 -0.027567 0.052780 31O 1py -0.003442 -0.013575 0.004622 -0.004935 0.035628 0.006649 31O 2pz -0.104324 -0.068874 -0.026814 -0.149620 0.143263 0.099335 31O 2px 0.000575 -0.000444 -0.110749 -0.088813 0.010523 0.088813 31O 2py -0.076408 -0.048337 0.035140 -0.024197 0.138399 0.023514 31O 3pz -0.172250 0.113145 -0.308208 0.787997 -0.892379 -0.160558 31O 3px -0.140035 0.016589 0.929521 0.303430 0.446993 -0.633060 31O 3py 0.693415 0.304314 0.316269 -0.071358 -0.152245 -0.405439 31O 1dz2 0.002535 0.000379 -0.001256 -0.004120 -0.000297 0.002869 31O 1dxz -0.002552 0.000280 -0.001378 0.004322 -0.005547 -0.001426 31O 1dyz -0.000102 0.000681 -0.002303 0.000960 -0.001852 -0.001295 31O 1dx2y2 -0.001335 -0.001141 0.002263 0.002454 -0.000624 -0.003684 31O 1dxy 0.002127 0.001468 -0.000089 0.000246 0.001683 -0.001325 31O 2dz2 -0.006795 -0.003702 0.004680 0.012308 0.003444 -0.002962 31O 2dxz -0.010401 -0.013299 0.024786 0.017305 0.026693 -0.014908 31O 2dyz 0.010697 0.001649 0.026395 -0.019105 0.011510 -0.007904 31O 2dx2y2 -0.008336 0.003533 -0.013747 -0.002310 0.010334 0.009835 31O 2dxy -0.000040 -0.002848 -0.027782 -0.003323 -0.015664 0.012930 31O 1f0 0.000398 0.000484 0.001320 0.001011 0.000578 -0.001573 31O 1f+1 0.001504 0.000406 0.000077 -0.000732 0.000108 -0.000366 31O 1f-1 0.001557 0.000479 -0.000240 -0.002267 0.001108 0.000861 31O 1f+2 0.000382 0.000058 -0.002578 -0.001492 0.000250 0.001325 31O 1f-2 -0.000095 0.000035 -0.002581 -0.000014 -0.001509 0.001765 31O 1f+3 -0.001549 0.000261 -0.000406 -0.000620 0.000995 -0.000109 31O 1f-3 0.000377 0.000585 -0.002424 -0.001055 -0.001296 0.001722 32O 1s 0.005335 -0.005968 -0.004426 -0.001395 0.003182 -0.009075 32O 2s 0.011284 -0.014030 -0.011627 -0.003602 0.006311 -0.017831 32O 3s 0.008173 0.012885 0.027539 0.007933 0.014082 -0.039856 32O 4s -0.275733 0.177600 -0.002204 0.021935 -0.167446 0.598234 32O 5s 0.773404 -0.476903 -0.142477 -0.047010 0.301015 -1.663837 32O 1pz -0.057326 -0.015518 0.048603 0.066198 0.010885 -0.057157 32O 1px 0.016844 -0.070978 -0.090519 0.019438 0.024753 -0.101142 32O 1py -0.072533 0.110500 0.083766 0.011960 -0.003733 0.055385 32O 2pz -0.119111 -0.030370 0.133484 0.149502 0.011509 -0.135602 32O 2px 0.018935 -0.174738 -0.268298 0.006338 0.021610 -0.191758 32O 2py -0.158094 0.234339 0.184435 0.029793 -0.026979 0.106498 32O 3pz 0.256101 0.077250 -0.406751 -0.774544 -0.109478 0.663083 32O 3px -0.291659 0.769370 0.710393 0.054623 0.045439 0.836591 32O 3py 0.653609 -0.713581 -0.285101 -0.160658 0.010989 -0.721306 32O 1dz2 -0.001782 0.001149 -0.001344 0.002969 -0.000040 0.002459 32O 1dxz -0.002667 0.002964 -0.000174 -0.001846 -0.000340 0.004046 32O 1dyz -0.000053 -0.000404 0.001530 0.004768 0.001155 -0.003579 32O 1dx2y2 0.000477 -0.001563 -0.004110 -0.001348 -0.000985 0.001307 32O 1dxy 0.002698 -0.003336 -0.000999 0.000619 0.000005 -0.005874 32O 2dz2 -0.008366 0.007346 -0.005711 0.008839 -0.020587 0.014550 32O 2dxz 0.007804 -0.004872 0.008092 0.003676 0.013660 -0.027081 32O 2dyz 0.006984 -0.008668 -0.004047 -0.008223 0.005822 0.000885 32O 2dx2y2 -0.011357 0.007550 -0.021212 -0.001549 -0.006645 -0.008372 32O 2dxy -0.031701 0.026134 0.004854 -0.008372 -0.023898 0.029381 32O 1f0 0.001467 -0.001278 0.000676 -0.000008 0.000324 -0.001469 32O 1f+1 -0.001703 0.000825 -0.000641 0.000512 -0.001172 0.001638 32O 1f-1 0.001615 -0.000905 -0.000006 0.000034 -0.000480 -0.001555 32O 1f+2 -0.000836 0.000695 -0.000212 -0.000225 0.000450 0.000262 32O 1f-2 0.001513 -0.000918 0.000114 0.000350 0.001563 -0.002558 32O 1f+3 -0.000114 0.000006 0.000248 -0.000093 -0.000352 0.000417 32O 1f-3 -0.000479 0.000202 0.000210 0.000273 0.000243 0.001387 33O 1s 0.005276 0.001245 -0.000387 0.006886 0.000786 0.001428 33O 2s 0.012348 0.003598 -0.002545 0.016720 0.001552 0.004434 33O 3s -0.011656 -0.016581 0.030184 -0.028770 0.004002 -0.025511 33O 4s -0.120521 0.056987 -0.070582 -0.123775 0.002930 0.016545 33O 5s 0.581136 -0.000284 -0.665175 0.954748 -0.439666 0.858017 33O 1pz -0.075113 -0.042952 0.000916 0.011323 0.040413 0.014318 33O 1px 0.027507 -0.008372 -0.077778 0.028060 -0.021793 0.048412 33O 1py 0.012070 0.024646 -0.014515 -0.007480 -0.095457 -0.020328 33O 2pz -0.115692 -0.066801 -0.031470 0.046241 0.059248 0.054688 33O 2px -0.022050 -0.035320 -0.114152 0.009047 0.016907 0.051997 33O 2py 0.056294 0.034370 -0.017818 -0.021539 -0.275379 -0.066123 33O 3pz 0.298242 0.336704 -0.375411 0.499636 -0.199865 0.467992 33O 3px 0.055533 0.007011 0.915851 -0.728800 0.080064 -0.729914 33O 3py -0.078580 -0.065830 -0.010039 0.185451 1.219259 0.452038 33O 1dz2 0.001138 0.000929 -0.001262 -0.000930 -0.001348 -0.000626 33O 1dxz -0.000680 0.000296 -0.000252 0.003103 -0.000830 0.003299 33O 1dyz -0.000960 0.000500 0.001032 0.000178 -0.001444 0.000443 33O 1dx2y2 0.000345 0.000176 0.002040 -0.002016 -0.000417 -0.003473 33O 1dxy 0.002375 0.000592 0.001810 0.001680 0.007052 0.001204 33O 2dz2 -0.004420 -0.000359 -0.004462 0.013525 -0.009746 0.010507 33O 2dxz -0.026992 -0.019838 0.040045 -0.031149 0.015463 -0.033102 33O 2dyz 0.009384 0.001889 -0.006779 0.007697 0.020181 0.007933 33O 2dx2y2 -0.005929 -0.010363 -0.027898 0.014035 -0.021490 0.019735 33O 2dxy -0.000587 0.003424 0.003324 -0.005013 -0.000026 0.003884 33O 1f0 -0.000842 -0.000102 0.002053 -0.000829 0.000369 -0.001826 33O 1f+1 0.000016 -0.000734 0.001222 -0.002254 -0.000577 -0.001338 33O 1f-1 0.001682 0.000383 0.000797 -0.000082 0.000640 0.001110 33O 1f+2 0.000204 -0.000153 -0.003937 0.001842 -0.002918 0.001618 33O 1f-2 -0.001868 -0.001478 0.000165 -0.001179 -0.001720 0.000217 33O 1f+3 0.000150 -0.000273 -0.002137 0.001005 -0.002505 0.000869 33O 1f-3 -0.001113 -0.000936 -0.000013 -0.000424 0.000043 0.000257 34O 1s -0.005205 -0.004494 -0.001195 0.008228 -0.003342 -0.005631 34O 2s -0.012759 -0.011614 -0.004315 0.018844 -0.007810 -0.013227 34O 3s 0.023469 0.033071 0.031226 -0.009268 0.008680 0.015064 34O 4s 0.063556 0.005312 -0.034230 -0.165547 0.106869 0.071077 34O 5s -0.586903 -0.781992 -1.082721 -0.273829 -0.734966 -0.049483 34O 1pz -0.004185 0.042584 -0.039070 -0.031376 -0.022821 0.053378 34O 1px 0.082495 0.050515 0.082174 0.013439 0.012327 -0.000909 34O 1py -0.037977 0.047040 0.022420 0.021014 -0.020372 -0.008021 34O 2pz -0.025634 0.102566 -0.082518 -0.110183 -0.054200 0.145119 34O 2px 0.037665 0.028652 0.074420 -0.009160 -0.028409 -0.010467 34O 2py -0.044858 0.113719 0.055834 0.035589 -0.044923 -0.025804 34O 3pz 0.038935 -0.368136 0.342393 0.617622 0.274377 -0.704304 34O 3px -0.155342 -0.899780 -1.175444 -0.058016 -0.341077 -0.198239 34O 3py 0.066005 -0.245523 -0.024493 -0.176094 0.285976 0.286757 34O 1dz2 -0.001436 -0.002375 -0.001656 0.000159 -0.001814 -0.000066 34O 1dxz 0.002297 0.000443 -0.002130 -0.005684 0.000494 0.004273 34O 1dyz -0.000300 0.001329 -0.001984 -0.001109 0.000426 0.002275 34O 1dx2y2 0.000877 0.002695 0.002138 0.001388 0.002721 0.000386 34O 1dxy 0.000580 0.002420 0.000804 -0.000333 -0.003524 0.000669 34O 2dz2 -0.008658 0.023037 0.029723 0.022208 0.008731 -0.005459 34O 2dxz -0.007091 -0.006711 0.003287 0.006735 0.007791 0.000114 34O 2dyz 0.014740 -0.005700 0.003655 -0.004525 0.007122 0.003009 34O 2dx2y2 -0.039352 -0.029332 -0.050778 -0.004438 -0.006665 0.001175 34O 2dxy 0.026494 0.016096 0.020250 -0.007727 0.020530 0.005572 34O 1f0 0.001243 0.000093 -0.001283 -0.001779 -0.000245 0.001188 34O 1f+1 0.000530 0.001285 0.002958 0.001260 0.001339 0.000502 34O 1f-1 -0.000235 -0.000184 -0.000503 -0.000417 0.000029 -0.000214 34O 1f+2 -0.000753 -0.000339 0.000739 0.002155 -0.000406 -0.001185 34O 1f-2 0.000732 0.000225 -0.000578 -0.001065 0.000037 0.001477 34O 1f+3 0.001665 0.002215 0.004415 0.001401 0.000394 -0.000462 34O 1f-3 0.000226 -0.002454 -0.001253 0.001084 -0.000354 -0.001874 35O 1s 0.000646 0.001400 0.000953 0.008180 0.006641 0.002618 35O 2s 0.000640 0.002308 0.001261 0.018922 0.014879 0.006929 35O 3s 0.012318 0.014680 0.015490 -0.016780 0.000286 -0.023504 35O 4s -0.072521 -0.076507 -0.055067 -0.224536 -0.159002 -0.010446 35O 5s 0.143898 -0.420421 -0.414813 1.297813 -0.283593 0.665074 35O 1pz 0.006393 0.015721 -0.037933 0.028686 -0.057741 0.036771 35O 1px 0.011506 0.073356 0.054071 -0.039477 -0.007272 -0.035784 35O 1py 0.021805 -0.053560 -0.005416 -0.039269 0.024755 -0.018739 35O 2pz -0.017750 0.024974 -0.091441 0.075177 -0.115700 0.077372 35O 2px 0.015879 0.098131 0.075950 0.014127 -0.025207 -0.010632 35O 2py 0.038807 -0.168499 -0.025338 -0.034808 0.017859 0.001168 35O 3pz 0.229312 -0.003682 0.285947 -0.223930 0.400680 -0.196498 35O 3px -0.131941 -0.603583 -0.783007 0.664525 -0.330739 0.526546 35O 3py 0.124381 0.628846 -0.128075 0.451867 -0.093161 0.344347 35O 1dz2 0.001020 -0.001258 0.000494 0.001934 -0.000051 0.001720 35O 1dxz -0.001664 -0.000647 -0.001796 -0.001011 -0.001719 0.002160 35O 1dyz 0.001405 0.001022 0.001929 0.001070 0.000590 0.000667 35O 1dx2y2 0.001003 0.004856 0.002387 -0.003048 0.003634 -0.000643 35O 1dxy -0.004051 -0.003404 0.000385 -0.003890 -0.000645 -0.004201 35O 2dz2 -0.021121 0.009594 0.014219 -0.009292 0.000312 -0.010192 35O 2dxz -0.012926 -0.007723 -0.002139 0.020887 0.007674 0.012167 35O 2dyz 0.018926 0.002650 -0.001582 0.001777 0.012904 0.002966 35O 2dx2y2 -0.017794 -0.023368 -0.024904 0.012958 -0.020704 0.030900 35O 2dxy -0.011652 -0.014789 -0.025139 0.026147 -0.024446 0.022269 35O 1f0 0.001214 -0.000278 -0.000703 -0.001369 -0.001313 -0.000102 35O 1f+1 0.000488 0.000549 0.002142 -0.001239 0.002424 -0.001631 35O 1f-1 0.000487 0.000236 0.001642 -0.000588 0.000487 -0.000168 35O 1f+2 -0.001616 -0.000893 -0.000008 0.000392 0.000417 -0.000460 35O 1f-2 0.000315 0.000767 0.001233 0.000769 0.000809 -0.000412 35O 1f+3 0.002270 0.002240 0.002233 -0.000340 0.002780 -0.000471 35O 1f-3 0.000502 0.001793 0.002115 -0.001919 0.001494 -0.001393 210 211 212 213 214 215 0.64122 0.64503 0.65755 0.66587 0.67064 0.67695 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000701 -0.003522 0.000158 0.002947 0.001980 0.001801 0Cu 2s -0.005422 0.018309 -0.001733 -0.015335 -0.011465 -0.008651 0Cu 3s -0.018695 -0.015654 -0.000842 0.013017 0.006797 0.009256 0Cu 4s 0.080215 -0.137224 0.018272 0.110352 0.091143 0.063077 0Cu 5s -1.753819 1.330394 0.013586 -2.020126 -1.007738 -0.698825 0Cu 6s 1.407351 2.025908 -0.591705 0.613587 -0.896612 -1.210551 0Cu 1pz -0.011259 -0.003132 0.016976 0.006459 0.003700 0.004995 0Cu 1px 0.014313 0.027010 -0.008202 0.005554 -0.000163 -0.019804 0Cu 1py 0.000918 0.008022 0.001097 0.001368 -0.007346 -0.002851 0Cu 2pz 0.030912 0.008472 -0.048107 -0.017892 -0.009508 -0.015620 0Cu 2px -0.041052 -0.078898 0.023236 -0.015511 0.001672 0.056954 0Cu 2py -0.001839 -0.022537 -0.000994 -0.003456 0.021437 0.009032 0Cu 3pz 0.029706 0.011427 -0.025717 -0.015154 -0.018627 0.009447 0Cu 3px -0.016495 -0.017454 0.014269 -0.011782 -0.011776 0.024527 0Cu 3py -0.010257 -0.015078 -0.027431 -0.007587 0.004110 -0.005150 0Cu 1dz2 -0.013762 0.018584 0.004708 -0.025615 0.007617 -0.001090 0Cu 1dxz -0.020756 0.006821 -0.009823 0.002577 0.003167 -0.017732 0Cu 1dyz 0.011214 0.005687 -0.008040 0.014156 -0.007076 -0.021047 0Cu 1dx2y2 -0.009459 -0.014870 0.003539 -0.030224 0.020405 -0.011182 0Cu 1dxy -0.008747 -0.027838 0.007523 0.002539 0.002705 0.052909 0Cu 2dz2 -0.008618 0.011291 0.005868 -0.016779 0.006219 0.005659 0Cu 2dxz -0.015872 -0.003669 -0.004779 -0.000784 0.009753 -0.014774 0Cu 2dyz 0.009587 0.003818 -0.008684 0.005115 -0.004767 -0.021303 0Cu 2dx2y2 -0.004986 -0.010541 -0.002829 -0.010572 0.020987 -0.019558 0Cu 2dxy -0.004130 -0.021687 0.014582 0.003386 0.005688 0.045226 0Cu 3dz2 0.012101 -0.006125 -0.019178 0.078330 -0.034978 -0.044131 0Cu 3dxz 0.078330 0.058016 -0.011342 0.001597 -0.067037 0.031607 0Cu 3dyz -0.052318 0.007220 0.036306 0.022666 -0.009414 0.102088 0Cu 3dx2y2 0.008602 -0.012091 0.031219 0.002970 -0.068668 0.135612 0Cu 3dxy -0.012548 0.055988 -0.071062 -0.020178 -0.014389 -0.164065 0Cu 4pz -0.668849 -0.205845 0.627827 0.224724 0.338829 -0.075585 0Cu 4px 0.474204 0.515398 -0.318849 0.448630 0.211060 -0.564887 0Cu 4py 0.162669 0.239747 0.423593 0.231379 -0.197928 0.308856 0Cu 4dz2 -0.532706 0.208622 -0.328820 -0.691789 -0.096998 -0.252184 0Cu 4dxz -1.105190 0.416952 0.039574 -0.400612 -0.192579 0.575296 0Cu 4dyz -0.517608 0.176471 0.416466 0.255550 0.088964 -0.036554 0Cu 4dx2y2 0.415286 0.401569 0.518820 0.804253 -0.661810 -0.279776 0Cu 4dxy 0.117337 -0.010063 -0.371059 0.944851 -0.607435 0.300763 0Cu 1f0 0.000452 0.000266 0.001268 0.000663 0.000071 0.000628 0Cu 1f+1 -0.001318 0.001119 0.001544 0.000757 -0.000514 0.000909 0Cu 1f-1 -0.000006 -0.000319 -0.000252 -0.000381 0.000399 -0.000456 0Cu 1f+2 -0.000784 0.000137 0.000051 -0.001025 0.000301 -0.000197 0Cu 1f-2 0.000045 -0.000140 0.000318 -0.000090 0.000396 -0.000219 0Cu 1f+3 -0.001210 -0.000174 0.000424 -0.000804 0.000849 0.000050 0Cu 1f-3 -0.000817 0.000372 -0.001049 0.000227 -0.000958 0.000323 1Cu 1s -0.000164 0.003547 -0.000440 0.002884 -0.002366 -0.001766 1Cu 2s -0.008126 -0.016827 0.003125 -0.014712 0.013042 0.008392 1Cu 3s -0.016164 0.018550 -0.000538 0.013259 -0.009262 -0.009243 1Cu 4s 0.100124 0.119564 -0.027914 0.105352 -0.101029 -0.060990 1Cu 5s -1.906271 -0.979870 0.157184 -1.970535 1.158540 0.641812 1Cu 6s 0.982222 -2.235640 0.557705 0.661965 0.900253 1.247556 1Cu 1pz 0.010799 -0.005210 0.016789 -0.005480 0.004740 0.004855 1Cu 1px -0.010000 0.029179 -0.008175 -0.004415 -0.000473 -0.020209 1Cu 1py 0.000692 0.008262 0.001257 -0.001914 -0.007129 -0.002962 1Cu 2pz -0.030008 0.014214 -0.047877 0.015377 -0.012537 -0.015195 1Cu 2px 0.028474 -0.085232 0.023149 0.012328 0.002570 0.058207 1Cu 2py -0.002578 -0.023152 -0.001507 0.005145 0.020917 0.009303 1Cu 3pz -0.024656 0.016452 -0.023445 0.011031 -0.020087 0.009564 1Cu 3px 0.013674 -0.019307 0.014241 0.009739 -0.011659 0.024561 1Cu 3py 0.005934 -0.016611 -0.027510 0.006772 0.003125 -0.004539 1Cu 1dz2 -0.016433 -0.015256 -0.002717 -0.026955 -0.004817 -0.000458 1Cu 1dxz -0.019618 -0.002893 0.008896 0.002700 -0.005264 0.018374 1Cu 1dyz 0.009150 -0.007636 0.007271 0.014860 0.005481 0.021986 1Cu 1dx2y2 -0.007556 0.017473 -0.001294 -0.030531 -0.017517 0.010659 1Cu 1dxy -0.001323 0.028590 -0.008915 0.002278 -0.003228 -0.053525 1Cu 2dz2 -0.011051 -0.008847 -0.004406 -0.017665 -0.004244 -0.006643 1Cu 2dxz -0.013318 0.006714 0.004170 -0.001591 -0.011074 0.015076 1Cu 2dyz 0.008776 -0.005353 0.007993 0.004949 0.003684 0.021955 1Cu 2dx2y2 -0.003578 0.011919 0.003407 -0.010877 -0.019828 0.019438 1Cu 2dxy 0.001931 0.021552 -0.015890 0.002327 -0.006244 -0.045040 1Cu 3dz2 0.016163 0.000169 0.013705 0.082445 0.027672 0.048097 1Cu 3dxz 0.062708 -0.074110 0.012379 0.005742 0.074996 -0.033096 1Cu 3dyz -0.058177 0.000916 -0.034055 0.029327 0.012509 -0.107547 1Cu 3dx2y2 0.009459 0.009869 -0.030266 0.008610 0.065732 -0.139066 1Cu 3dxy -0.032314 -0.051627 0.078696 -0.013319 0.016761 0.164788 1Cu 4pz 0.586712 -0.330387 0.630647 -0.152003 0.407563 -0.098335 1Cu 4px -0.382207 0.593771 -0.293962 -0.403282 0.228616 -0.594774 1Cu 4py -0.105632 0.277055 0.463288 -0.229513 -0.170578 0.308009 1Cu 4dz2 -0.508657 -0.113561 0.379731 -0.724341 0.158445 0.224680 1Cu 4dxz -1.198774 -0.182392 0.040199 -0.385961 0.160248 -0.591769 1Cu 4dyz -0.561434 -0.099665 -0.401000 0.210656 -0.121324 0.070379 1Cu 4dx2y2 0.410390 -0.496027 -0.569349 0.816177 0.610971 0.333639 1Cu 4dxy 0.156243 -0.046610 0.306053 1.015229 0.535501 -0.295279 1Cu 1f0 -0.000292 0.000325 0.001264 -0.000622 0.000101 0.000596 1Cu 1f+1 0.001524 0.000853 0.001585 -0.000716 -0.000359 0.000859 1Cu 1f-1 -0.000106 -0.000311 -0.000292 0.000456 0.000323 -0.000422 1Cu 1f+2 0.000830 -0.000034 -0.000069 0.001078 0.000236 -0.000161 1Cu 1f-2 -0.000082 -0.000147 0.000362 0.000126 0.000443 -0.000250 1Cu 1f+3 0.001212 -0.000392 0.000341 0.000903 0.000830 0.000079 1Cu 1f-3 0.000867 0.000246 -0.001013 -0.000353 -0.000921 0.000362 2C 1s -0.002716 0.001552 -0.006352 0.003417 -0.003778 0.002253 2C 2s -0.008866 0.004660 -0.017981 0.008090 -0.009850 0.004436 2C 3s -0.002517 0.007630 0.044554 -0.021748 -0.015229 0.042597 2C 4s -0.020645 -0.107691 -0.318071 0.084917 0.130116 -0.240612 2C 5s 2.846783 -0.632336 6.431915 -0.196445 1.774077 0.252108 2C 1pz 0.001110 -0.019414 -0.023596 0.020296 -0.005939 0.034706 2C 1px 0.002099 0.012059 -0.000566 0.010733 -0.024181 0.006164 2C 1py -0.003511 0.008411 0.009336 -0.009469 0.001894 -0.008384 2C 2pz 0.032564 -0.122229 -0.067456 0.154335 -0.021785 0.050917 2C 2px 0.021161 0.143306 -0.045685 0.007677 -0.016524 0.115647 2C 2py 0.071041 0.035255 -0.004868 -0.015634 0.074697 -0.055127 2C 3pz 0.298215 -0.301326 1.567616 -0.105412 0.298652 -0.265265 2C 3px 0.052406 0.618756 -0.116069 -0.337641 0.355958 0.209214 2C 3py 0.786413 -0.136946 0.808754 0.198578 0.433726 0.328706 2C 1dz2 0.000750 0.003059 0.002846 -0.000831 0.000726 -0.001895 2C 1dxz -0.000560 -0.003189 0.001875 -0.001581 0.000932 -0.001254 2C 1dyz 0.002604 -0.002805 0.003352 0.002425 0.000658 -0.000706 2C 1dx2y2 0.000449 -0.002298 0.001085 -0.000845 -0.000580 -0.001622 2C 1dxy 0.000959 0.001482 -0.001426 0.001253 0.004034 0.002338 2C 2dz2 0.011558 -0.018228 0.049805 -0.052700 0.045776 -0.035276 2C 2dxz 0.029794 0.076427 -0.023974 0.022318 -0.048480 -0.045189 2C 2dyz -0.011756 0.078779 -0.067761 0.066547 -0.044316 0.125062 2C 2dx2y2 0.015682 0.142380 -0.031161 -0.124566 0.034484 -0.079172 2C 2dxy -0.033467 -0.148329 0.076566 0.022498 -0.124900 -0.105037 2C 1f0 0.001285 0.004321 0.000519 0.000372 0.007089 0.001044 2C 1f+1 -0.000049 -0.003863 0.001707 0.003557 -0.005949 0.001394 2C 1f-1 0.007125 -0.006008 0.005635 0.003223 0.005262 -0.004091 2C 1f+2 -0.004383 0.000467 0.001615 -0.002284 -0.001241 -0.005093 2C 1f-2 0.008156 -0.002056 0.007555 -0.003424 0.004176 -0.005356 2C 1f+3 -0.002959 0.005208 -0.004849 -0.000082 -0.003739 0.004630 2C 1f-3 0.004964 -0.002707 0.002099 0.000660 0.003373 0.000687 3C 1s 0.001438 0.004465 0.005823 -0.002787 -0.002715 0.006166 3C 2s 0.002631 0.011274 0.014961 -0.009540 -0.007961 0.018959 3C 3s -0.016418 0.000567 0.023224 0.033521 0.025577 -0.059919 3C 4s -0.007630 -0.050803 -0.238937 -0.271048 -0.179090 0.374666 3C 5s 1.230908 -1.284439 -1.985166 3.491036 3.419210 -7.877038 3C 1pz 0.014280 0.008969 -0.000604 0.013521 0.009065 -0.027722 3C 1px -0.000312 0.008023 -0.008748 0.004528 -0.002623 -0.012951 3C 1py -0.000750 -0.015933 -0.015783 0.019700 0.008839 0.003674 3C 2pz 0.069672 0.001305 -0.027253 0.068861 -0.076733 -0.150884 3C 2px 0.030419 0.070845 -0.098449 0.058454 0.175856 0.016187 3C 2py -0.106951 -0.063858 -0.028895 0.083462 0.023853 0.046329 3C 3pz 0.178235 -0.500166 -0.308595 0.477054 -0.092003 -1.055186 3C 3px 0.131330 0.151273 -0.451713 0.544732 1.129788 -0.435889 3C 3py -0.038472 0.279975 0.455728 -0.531039 -0.688123 1.588704 3C 1dz2 0.001050 -0.000098 0.001179 -0.002433 -0.004933 0.000170 3C 1dxz -0.000983 0.001222 -0.000233 0.001045 0.006137 0.002118 3C 1dyz -0.001863 0.000541 0.002571 -0.000819 0.000001 0.002351 3C 1dx2y2 -0.000356 -0.000627 0.001057 -0.001590 -0.000503 0.003433 3C 1dxy -0.000857 0.003963 -0.000556 -0.000697 0.000748 0.001546 3C 2dz2 -0.016496 0.045480 -0.051480 -0.071882 0.135977 0.122672 3C 2dxz 0.049505 -0.096679 0.068892 -0.075829 -0.248786 -0.072122 3C 2dyz 0.007714 -0.035587 -0.062809 0.078033 -0.052870 -0.058501 3C 2dx2y2 -0.059708 -0.020579 0.006281 -0.086699 -0.083693 0.017283 3C 2dxy -0.014849 -0.115125 -0.017349 -0.049405 -0.046314 0.067005 3C 1f0 -0.003424 -0.000935 0.004471 -0.004360 -0.005152 0.002705 3C 1f+1 -0.003090 -0.002396 -0.007840 0.001443 0.005986 -0.000094 3C 1f-1 0.004121 -0.002613 -0.005477 0.003059 0.001870 -0.004276 3C 1f+2 -0.002003 0.005066 0.009820 -0.006746 -0.004798 0.007502 3C 1f-2 -0.001697 -0.002024 0.001245 -0.000710 -0.001647 0.002080 3C 1f+3 0.005250 -0.005735 -0.003018 0.002876 -0.008309 -0.011510 3C 1f-3 0.000167 -0.003538 -0.002881 0.001372 -0.005523 -0.001686 4C 1s 0.007504 0.000503 0.003881 0.008125 0.002331 -0.002330 4C 2s 0.016158 0.002859 0.008750 0.018127 0.003248 -0.003723 4C 3s 0.026338 -0.078183 0.021738 -0.016530 0.141341 -0.192564 4C 4s -0.499705 0.330119 -0.180353 -0.200287 -1.086849 1.823121 4C 5s -1.511002 0.555442 -4.290084 0.881885 -1.552313 0.805839 4C 1pz -0.007782 0.011309 0.026888 -0.045953 0.037925 -0.069451 4C 1px 0.005287 -0.059345 0.050448 -0.072014 0.045759 0.020394 4C 1py 0.015689 -0.046014 -0.029035 -0.048872 0.014591 0.001614 4C 2pz 0.013553 0.145450 -0.195510 0.011701 -0.249994 0.204490 4C 2px -0.167617 -0.348358 0.241259 -0.059782 0.140603 0.420893 4C 2py -0.082782 -0.023799 -0.017288 -0.083822 -0.109201 0.302936 4C 3pz 0.900654 -0.034179 1.591620 0.491225 0.311352 0.613774 4C 3px -0.257088 -0.909200 0.534802 0.813577 0.331665 0.074408 4C 3py -0.099010 -0.022068 1.590139 0.099642 0.290294 -0.015543 4C 1dz2 0.010445 -0.006133 0.002421 0.002380 0.001125 -0.000027 4C 1dxz 0.002238 -0.004492 0.005500 0.003171 0.010574 0.000099 4C 1dyz 0.006843 0.001715 0.009413 -0.000597 0.004037 0.001175 4C 1dx2y2 -0.004260 0.004011 -0.011434 0.002168 -0.009318 0.019894 4C 1dxy -0.004173 -0.008418 0.004836 0.003392 -0.003972 0.008097 4C 2dz2 -0.118831 0.019517 -0.125611 0.043596 -0.032322 -0.003820 4C 2dxz -0.052779 -0.000735 0.033471 -0.013770 -0.025947 -0.020734 4C 2dyz -0.153449 0.106734 -0.092811 -0.082877 -0.130838 0.041165 4C 2dx2y2 0.040819 -0.016207 -0.039203 0.096218 -0.099966 0.202170 4C 2dxy -0.070030 0.021262 0.028687 -0.019939 -0.062266 0.149294 4C 1f0 0.001794 -0.000669 0.000918 0.002629 0.006099 -0.004393 4C 1f+1 0.005960 -0.009682 0.007430 0.000789 0.012551 -0.017599 4C 1f-1 0.002168 -0.001525 -0.001563 0.003578 0.000353 -0.009120 4C 1f+2 -0.003856 0.004205 -0.008821 0.003915 -0.013016 0.013793 4C 1f-2 -0.001557 0.000640 0.000248 -0.000144 0.003634 0.004337 4C 1f+3 0.000054 0.005639 -0.004641 -0.000278 0.002512 0.002506 4C 1f-3 0.005493 -0.000322 -0.000349 0.003357 0.012521 -0.025134 5C 1s 0.006845 -0.003202 -0.001715 0.005192 0.002034 0.003322 5C 2s 0.014660 -0.006494 -0.000564 0.012076 0.004839 0.009818 5C 3s 0.070785 -0.091258 -0.229440 -0.060795 -0.024147 -0.035347 5C 4s -0.856476 0.929432 1.639380 0.245059 0.211556 -0.670891 5C 5s -1.205739 1.296454 1.990782 -1.675968 -2.005212 4.624141 5C 1pz -0.023748 0.013175 -0.017403 0.001142 -0.027130 0.004597 5C 1px 0.032364 -0.067293 -0.024419 -0.015446 -0.002298 0.035988 5C 1py 0.031132 0.025206 0.072304 0.008925 -0.012749 0.068311 5C 2pz -0.060209 0.236721 0.212515 0.130776 -0.010316 -0.204234 5C 2px 0.051930 -0.302259 0.113419 -0.102165 0.061137 0.295059 5C 2py 0.152960 -0.269491 -0.272311 -0.040527 -0.003978 0.200426 5C 3pz 0.004096 0.080654 -0.291930 0.501121 1.148815 -1.695137 5C 3px -0.379230 -0.305449 0.327568 -0.125811 -0.068046 -0.778134 5C 3py -0.223184 0.042420 0.520650 -0.690478 -0.997507 2.296022 5C 1dz2 0.004641 -0.001296 -0.008223 0.003554 0.007070 -0.000868 5C 1dxz 0.005657 -0.010061 -0.008601 0.001023 -0.004735 -0.006175 5C 1dyz -0.004343 -0.003548 -0.001109 -0.010720 -0.006014 0.019682 5C 1dx2y2 -0.003346 0.006037 0.013686 -0.003153 -0.001019 0.005037 5C 1dxy -0.000396 0.004860 0.007296 -0.002854 -0.010059 -0.000842 5C 2dz2 -0.030338 -0.042435 -0.113834 0.085724 0.043867 -0.046811 5C 2dxz 0.029888 -0.077668 -0.062513 -0.095816 -0.060045 0.110171 5C 2dyz 0.149656 -0.104666 -0.206163 0.039578 0.010488 -0.085412 5C 2dx2y2 0.013568 0.024029 0.015967 0.142150 0.049457 -0.199694 5C 2dxy 0.010448 0.005930 -0.013041 0.059297 0.051573 -0.126820 5C 1f0 0.005469 -0.008535 -0.007879 -0.000499 -0.004381 -0.000316 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31O 4s 0.109921 0.296608 -0.027353 0.039244 -0.146056 -0.029211 31O 5s 0.705898 0.613816 1.211063 0.061607 0.416699 -0.597907 31O 1pz -0.018887 -0.041316 0.017782 -0.015484 -0.049786 -0.042048 31O 1px 0.031344 0.026219 0.071214 0.036389 -0.003163 -0.001360 31O 1py -0.040548 -0.021569 0.016832 -0.029066 -0.039128 -0.046649 31O 2pz -0.019630 -0.077790 0.129279 -0.023122 -0.136867 -0.139357 31O 2px 0.034305 0.013752 0.068575 0.092639 -0.020132 0.014717 31O 2py -0.133874 -0.080333 -0.042917 -0.052886 -0.129321 -0.127765 31O 3pz 0.308515 0.613262 -0.016909 -0.143503 0.391408 0.021255 31O 3px -0.688947 -0.765648 -0.998580 -0.062865 -0.104324 0.484757 31O 3py 0.131197 -0.392068 -0.167646 0.619218 0.203991 1.019337 31O 1dz2 0.003548 0.000710 0.002915 -0.002081 0.000316 -0.001738 31O 1dxz 0.003762 0.004173 0.002306 0.001257 -0.000327 -0.001465 31O 1dyz 0.002355 0.002678 0.001493 -0.001070 -0.000615 -0.003496 31O 1dx2y2 -0.002433 -0.003122 -0.003881 -0.002430 -0.000651 -0.000033 31O 1dxy -0.003818 -0.002981 -0.002467 0.003635 -0.001125 0.008563 31O 2dz2 -0.014060 -0.003917 -0.012800 -0.013113 0.043025 0.013861 31O 2dxz -0.024563 -0.014428 -0.036621 0.008624 0.012963 0.023833 31O 2dyz -0.011794 -0.038064 -0.008420 0.013312 -0.009892 0.012629 31O 2dx2y2 0.008537 0.020133 0.003331 0.005474 0.016887 0.015631 31O 2dxy 0.022336 0.030434 0.036081 -0.008639 0.009586 -0.001119 31O 1f0 -0.000719 -0.001337 -0.002460 0.000746 0.000190 0.000336 31O 1f+1 0.000910 0.000145 -0.000207 0.000148 -0.000222 -0.000489 31O 1f-1 0.000589 -0.000166 0.000246 -0.000459 -0.000195 -0.000398 31O 1f+2 0.000373 0.002193 0.002317 0.000351 -0.001234 0.001215 31O 1f-2 0.000254 0.002370 0.003066 -0.001651 0.000274 -0.000989 31O 1f+3 0.000156 0.000776 0.000916 0.001549 -0.000696 0.001726 31O 1f-3 0.001996 0.001977 0.003703 -0.000453 0.000377 0.001041 32O 1s -0.006225 0.001738 0.000222 0.000043 -0.000606 0.000294 32O 2s -0.011366 -0.000213 0.001390 0.000711 -0.000198 0.003758 32O 3s -0.044419 0.069090 -0.012539 -0.012234 -0.019077 -0.054337 32O 4s 0.447258 -0.385904 0.078139 -0.006758 0.073267 0.270345 32O 5s -1.206185 0.792478 -0.225923 0.127112 0.019845 -0.753007 32O 1pz 0.128649 0.015474 0.081803 -0.082945 0.002733 0.013763 32O 1px -0.042627 0.028447 0.015477 -0.059519 0.028558 -0.018112 32O 1py -0.041191 0.072925 -0.000845 -0.070699 -0.047825 -0.028922 32O 2pz 0.274573 0.082404 0.173404 -0.182136 -0.020386 0.026861 32O 2px -0.079179 -0.036287 0.076554 -0.122368 0.111608 0.012950 32O 2py -0.112116 0.179827 -0.027590 -0.170739 -0.116844 -0.080478 32O 3pz -1.179975 -0.451685 -0.925404 1.144817 0.112464 -0.108656 32O 3px -0.223798 0.421680 -0.356716 0.069633 -0.634017 -0.251798 32O 3py 0.253656 -0.386110 0.043730 0.809347 0.509291 0.033064 32O 1dz2 0.001842 0.000787 0.004008 -0.006722 -0.000230 -0.000217 32O 1dxz -0.004158 0.001175 -0.002882 0.000440 -0.002339 -0.000364 32O 1dyz 0.007014 0.001599 0.006313 -0.007168 0.000555 0.000145 32O 1dx2y2 0.000303 -0.003747 0.000064 0.002608 0.001149 0.001873 32O 1dxy 0.001721 -0.001199 0.000560 0.000021 0.002611 0.001091 32O 2dz2 -0.028854 0.003072 -0.017158 0.009611 -0.007103 0.002554 32O 2dxz 0.028945 0.019718 0.007623 -0.021904 -0.003930 -0.008279 32O 2dyz -0.010266 -0.008095 -0.014264 0.019686 0.000021 0.008123 32O 2dx2y2 -0.009724 -0.027440 0.014410 -0.025508 0.018789 0.017850 32O 2dxy -0.015307 0.018197 0.010529 -0.017824 -0.004697 -0.031555 32O 1f0 0.000003 0.000027 -0.000754 0.001054 -0.000048 0.000172 32O 1f+1 -0.000832 -0.000165 0.000337 -0.000106 -0.000311 0.000208 32O 1f-1 -0.001821 0.000039 -0.001381 0.001767 0.000444 0.000264 32O 1f+2 0.000616 0.000221 0.000871 -0.000974 0.000180 -0.001018 32O 1f-2 0.001111 0.000159 -0.000493 -0.000908 -0.000050 0.000421 32O 1f+3 -0.000179 0.000686 0.000148 0.000521 -0.000376 -0.000955 32O 1f-3 -0.000467 0.000135 -0.000746 0.000100 -0.000779 0.001016 33O 1s -0.008070 -0.008165 0.008528 0.000269 0.004119 0.007042 33O 2s -0.019226 -0.016972 0.019517 0.001298 0.008732 0.015156 33O 3s 0.025485 -0.025295 -0.007802 -0.011876 0.011544 0.007446 33O 4s 0.073327 0.349252 -0.175125 0.066123 -0.110454 -0.337234 33O 5s 0.385587 0.027377 -0.539571 -0.376346 -0.751757 1.473301 33O 1pz -0.003433 0.043929 -0.019505 0.011753 0.014276 -0.015307 33O 1px 0.034126 0.003097 -0.062828 -0.031766 -0.004695 0.047994 33O 1py 0.055128 -0.038609 0.054796 0.018597 -0.038854 0.006423 33O 2pz 0.000695 0.072783 -0.117779 -0.030231 0.026435 0.072186 33O 2px 0.061219 0.020352 -0.102720 -0.041652 0.048110 0.047381 33O 2py 0.155221 -0.125332 0.129037 0.025242 -0.086677 -0.022471 33O 3pz -0.287144 0.457768 0.174002 0.180663 -0.587796 0.005644 33O 3px -0.147728 -0.583852 0.696093 0.299236 0.537042 -0.659861 33O 3py -0.771173 0.449599 -0.397147 -0.123182 0.080348 0.099532 33O 1dz2 0.001897 0.001208 -0.000341 -0.000004 0.001822 0.000800 33O 1dxz 0.000594 0.002044 -0.002412 -0.001180 -0.003062 0.001953 33O 1dyz -0.001027 0.000700 0.002113 0.002256 -0.000917 -0.001880 33O 1dx2y2 -0.001350 -0.001626 0.005549 0.002153 0.003398 -0.002507 33O 1dxy -0.003190 -0.000954 -0.001460 -0.001434 0.001543 0.001510 33O 2dz2 -0.010587 -0.013832 0.001935 -0.013614 -0.019280 -0.019968 33O 2dxz -0.006281 -0.032275 0.026017 0.011005 0.017347 -0.039553 33O 2dyz -0.001214 0.017453 -0.004902 -0.003183 0.000063 0.004645 33O 2dx2y2 0.003789 0.008993 -0.007544 -0.003890 -0.038034 -0.009879 33O 2dxy 0.006332 -0.003172 -0.007427 -0.002603 0.000471 -0.000862 33O 1f0 -0.000666 -0.001611 0.002073 0.001320 0.001985 -0.002171 33O 1f+1 0.002354 -0.000803 -0.000827 -0.001388 0.000932 -0.000852 33O 1f-1 -0.000333 0.000041 -0.000067 0.000881 -0.000361 0.000814 33O 1f+2 0.000277 0.002742 -0.001063 -0.000196 -0.003184 0.001775 33O 1f-2 0.001417 0.000054 -0.000222 -0.000319 -0.000550 -0.000250 33O 1f+3 0.000804 0.001231 -0.001294 -0.000452 -0.001965 0.001003 33O 1f-3 0.000036 0.000483 -0.000517 -0.000821 -0.000693 -0.000245 34O 1s -0.000103 0.008165 -0.000367 -0.006597 0.001291 -0.009354 34O 2s 0.000665 0.017372 0.000071 -0.016230 0.003940 -0.020115 34O 3s -0.016197 0.015424 -0.020459 0.031038 -0.021625 -0.012719 34O 4s 0.029410 -0.365470 0.024842 0.008883 0.072972 0.343981 34O 5s 0.493104 0.799875 0.963484 0.655101 -0.190277 -0.469462 34O 1pz 0.010391 0.025213 0.015836 0.005129 0.092549 0.014528 34O 1px -0.015548 -0.038479 -0.027023 -0.029194 0.031699 0.011462 34O 1py -0.025111 -0.007273 -0.023764 -0.027395 0.074033 0.004612 34O 2pz 0.016589 0.095304 0.024886 0.013132 0.247203 0.019505 34O 2px -0.023098 0.001492 0.012932 -0.047887 0.074316 -0.005648 34O 2py -0.028691 -0.035592 -0.071357 -0.067959 0.222453 0.026216 34O 3pz -0.008415 -0.312690 -0.250224 -0.111137 -0.717531 0.063878 34O 3px 0.492990 -0.099512 0.926529 0.060220 0.022411 0.038651 34O 3py -0.028267 0.380435 0.060242 0.437557 -0.833309 -0.010484 34O 1dz2 0.000374 0.001107 0.001058 0.001406 -0.002571 0.000993 34O 1dxz 0.000286 0.000411 0.001593 0.001365 0.001647 0.000712 34O 1dyz -0.000233 0.000735 0.002239 0.000077 -0.000324 0.000302 34O 1dx2y2 -0.001500 0.000839 -0.003196 -0.000512 -0.000364 0.001730 34O 1dxy -0.001477 -0.000023 -0.001394 -0.000878 0.002386 -0.003491 34O 2dz2 -0.027020 -0.020892 -0.014069 -0.001836 -0.039029 -0.018918 34O 2dxz -0.014936 -0.005216 -0.005089 -0.012517 -0.007097 -0.017011 34O 2dyz 0.006687 0.022915 0.006176 -0.002459 0.006308 0.003966 34O 2dx2y2 0.005909 -0.010629 0.051542 -0.003165 -0.015994 0.003717 34O 2dxy -0.000791 0.004169 -0.014102 0.004259 -0.004909 -0.005926 34O 1f0 -0.000347 -0.000309 0.000571 -0.000015 0.000506 0.000626 34O 1f+1 -0.001340 -0.000291 -0.002858 0.000999 -0.001464 -0.000911 34O 1f-1 -0.000315 -0.000123 0.000135 -0.000435 0.000853 -0.000838 34O 1f+2 -0.001232 -0.000453 -0.001561 -0.001036 0.000438 -0.001923 34O 1f-2 -0.000233 0.000158 0.000217 -0.000658 0.000381 -0.000138 34O 1f+3 -0.000866 -0.000487 -0.005126 -0.000004 0.000106 -0.002343 34O 1f-3 0.001015 -0.000280 0.000207 -0.000623 0.000452 -0.001579 35O 1s -0.005404 0.007888 0.000547 -0.005489 -0.001699 -0.003954 35O 2s -0.012058 0.017102 0.001692 -0.012790 -0.003619 -0.008021 35O 3s 0.000946 0.008676 -0.011361 0.009986 -0.000763 -0.022668 35O 4s 0.107535 -0.272314 0.062944 0.126319 0.095661 0.130741 35O 5s 0.583589 0.040010 -0.053908 -0.467609 -0.560967 1.355561 35O 1pz 0.032732 -0.029193 -0.014695 -0.021791 -0.043300 -0.016114 35O 1px -0.052678 -0.041156 0.008431 0.027400 0.029756 -0.071575 35O 1py 0.046661 0.067361 0.005576 0.044051 0.022885 0.036407 35O 2pz 0.039228 -0.060149 -0.037098 -0.037265 -0.149992 0.001196 35O 2px -0.091502 -0.074040 0.017778 0.011210 -0.004123 -0.028405 35O 2py 0.134889 0.219114 -0.005720 0.097230 0.017650 0.127265 35O 3pz -0.122377 -0.062444 0.329073 0.050460 0.673812 -0.050816 35O 3px 0.608130 -0.168713 0.308291 -0.142918 -0.303578 1.502224 35O 3py -0.407691 -1.004463 0.146444 -0.583475 0.094084 0.399467 35O 1dz2 0.001111 -0.001196 0.002851 0.001411 -0.000973 0.004044 35O 1dxz 0.001898 0.001016 -0.000901 -0.002107 -0.004746 0.000483 35O 1dyz 0.000516 -0.001238 0.000223 -0.002093 0.000964 -0.000484 35O 1dx2y2 -0.004454 0.000691 -0.001881 -0.003256 -0.000181 -0.006689 35O 1dxy 0.001976 0.005118 0.001177 0.000474 0.001712 -0.006724 35O 2dz2 -0.007899 0.019678 -0.014344 0.005009 0.044297 -0.033795 35O 2dxz -0.007872 0.012190 0.002146 -0.005465 -0.001780 0.016326 35O 2dyz -0.003430 -0.031448 0.010547 -0.008428 0.004661 0.005982 35O 2dx2y2 0.016813 0.002782 -0.018567 -0.004575 -0.002086 0.045895 35O 2dxy 0.010108 -0.007653 0.007404 -0.002867 -0.000349 0.049103 35O 1f0 0.000778 0.000524 -0.000916 0.000385 -0.001060 -0.000031 35O 1f+1 -0.001489 0.000132 0.000187 0.001546 0.002023 -0.003665 35O 1f-1 0.000348 0.000537 -0.000121 0.000963 0.000732 -0.001529 35O 1f+2 -0.000204 0.000874 0.001005 0.000390 0.000484 -0.000574 35O 1f-2 -0.000253 -0.000493 0.001170 -0.000366 0.001152 -0.000165 35O 1f+3 -0.001113 -0.000421 -0.000073 -0.000237 -0.000054 -0.002199 35O 1f-3 -0.001343 -0.000510 -0.000166 0.001697 0.001779 -0.003765 216 217 218 219 220 221 0.68968 0.69492 0.70662 0.70772 0.71629 0.72280 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000536 0.000418 0.000647 0.000224 -0.001353 -0.002818 0Cu 2s -0.001748 -0.003047 -0.002345 -0.000502 0.011603 0.011581 0Cu 3s -0.010189 0.000376 0.004629 0.002126 0.001788 -0.017815 0Cu 4s 0.031831 0.027209 0.012749 0.000229 -0.107912 -0.072507 0Cu 5s 0.064947 -0.235925 0.031467 -0.523757 0.735680 0.629491 0Cu 6s -0.090400 -0.306988 -0.276268 0.567912 0.278052 0.521214 0Cu 1pz -0.012541 -0.011205 0.000899 0.004891 -0.003433 -0.008357 0Cu 1px 0.027966 -0.007137 -0.004947 0.007006 -0.005245 0.010177 0Cu 1py -0.003521 0.001160 0.004647 0.002592 0.003393 0.001263 0Cu 2pz 0.036364 0.033186 -0.002826 -0.014472 0.010621 0.024502 0Cu 2px -0.080727 0.020874 0.014432 -0.020048 0.014587 -0.029955 0Cu 2py 0.010496 -0.002750 -0.013707 -0.007088 -0.009890 -0.003774 0Cu 3pz 0.011990 0.003735 -0.003171 -0.005955 -0.003539 0.008384 0Cu 3px -0.029853 0.005484 0.003739 -0.012828 0.011544 -0.006868 0Cu 3py -0.000127 -0.008679 -0.006482 -0.002986 -0.003387 0.000836 0Cu 1dz2 0.030810 -0.064767 -0.035664 -0.007415 0.097817 -0.023171 0Cu 1dxz 0.029861 0.045794 0.033687 0.009324 0.073056 -0.025457 0Cu 1dyz -0.020694 0.025239 0.013736 0.015423 -0.048420 0.008019 0Cu 1dx2y2 -0.006139 0.000278 -0.005763 0.016949 0.079044 0.004556 0Cu 1dxy 0.027389 0.014342 0.011836 -0.031152 0.019388 -0.011383 0Cu 2dz2 0.019847 -0.056515 -0.024388 -0.009636 0.078630 -0.016845 0Cu 2dxz 0.016657 0.043873 0.022734 0.009312 0.064229 -0.023458 0Cu 2dyz -0.020695 0.019908 0.011167 0.012748 -0.037529 -0.005599 0Cu 2dx2y2 0.008565 0.001238 -0.007931 0.015637 0.055494 0.001222 0Cu 2dxy 0.032078 0.014873 0.013689 -0.017664 0.015213 -0.011591 0Cu 3dz2 -0.049905 0.218942 0.081854 0.065133 -0.315773 0.108057 0Cu 3dxz -0.027146 -0.184628 -0.097323 -0.040438 -0.263531 0.134762 0Cu 3dyz 0.082443 -0.084137 -0.055180 -0.059520 0.141974 0.122656 0Cu 3dx2y2 -0.090920 0.000446 0.055302 -0.098955 -0.218335 -0.027946 0Cu 3dxy -0.150671 -0.062998 -0.077474 0.045511 -0.072928 0.065322 0Cu 4pz -0.197812 -0.028690 0.635057 0.561565 -0.010206 -0.458081 0Cu 4px 0.595060 -0.109477 -0.069777 0.656220 -0.105936 0.284562 0Cu 4py 0.071310 0.069815 0.589915 -0.441304 0.138348 -0.133076 0Cu 4dz2 -0.775832 -0.128668 -1.175743 -0.284697 0.891354 -0.604917 0Cu 4dxz -0.425424 0.131964 1.606956 -0.469577 0.988346 -0.167220 0Cu 4dyz -0.188938 0.274946 0.404142 0.400486 -0.118435 0.365678 0Cu 4dx2y2 0.516080 0.277174 0.186451 1.321183 -0.269715 0.484608 0Cu 4dxy 0.083883 -0.067059 0.033184 -1.384096 -0.179839 -0.320488 0Cu 1f0 0.000361 -0.000171 -0.000074 0.000200 -0.000778 0.001556 0Cu 1f+1 -0.000154 -0.001528 0.000427 0.000203 -0.000295 -0.002617 0Cu 1f-1 0.000094 0.000733 -0.000361 -0.000019 0.000488 0.001810 0Cu 1f+2 0.000093 0.000882 0.000319 -0.000603 0.000830 0.000938 0Cu 1f-2 -0.000053 -0.000746 0.000729 0.000509 -0.000223 -0.003869 0Cu 1f+3 0.000406 0.000158 0.000257 -0.000473 -0.000178 -0.000592 0Cu 1f-3 -0.000306 -0.000265 -0.000195 -0.000526 0.000075 0.001273 1Cu 1s 0.000516 -0.000531 0.000495 0.000219 0.001895 -0.002376 1Cu 2s 0.001657 0.003365 -0.001164 -0.000381 -0.013510 0.008979 1Cu 3s 0.009756 -0.001334 0.004628 0.002273 0.002201 -0.016377 1Cu 4s -0.030549 -0.028489 0.002348 -0.001154 0.118559 -0.052579 1Cu 5s -0.099248 0.232162 0.103439 -0.514542 -0.823517 0.466348 1Cu 6s 0.123021 0.350658 -0.196811 0.567391 -0.376395 0.473595 1Cu 1pz -0.012235 -0.010457 -0.002420 -0.004854 -0.004672 0.008088 1Cu 1px 0.027524 -0.007831 0.005366 -0.007504 -0.002794 -0.011023 1Cu 1py -0.003289 0.001332 -0.005022 -0.002300 0.003435 -0.001018 1Cu 2pz 0.035588 0.031106 0.007486 0.014565 0.014317 -0.023826 1Cu 2px -0.079549 0.022964 -0.015592 0.021569 0.007442 0.032268 1Cu 2py 0.009908 -0.003315 0.015038 0.006289 -0.010073 0.003009 1Cu 3pz 0.010755 0.001916 0.001895 0.004117 -0.002790 -0.007221 1Cu 3px -0.028822 0.005545 -0.004767 0.012731 0.009363 0.009259 1Cu 3py -0.000953 -0.008754 0.004363 0.002286 -0.003047 -0.000512 1Cu 1dz2 -0.030120 0.070395 -0.027076 -0.002506 -0.093207 -0.033495 1Cu 1dxz -0.031628 -0.049217 0.024419 0.007343 -0.068760 -0.029268 1Cu 1dyz 0.020541 -0.028059 0.011465 0.012354 0.047716 0.012502 1Cu 1dx2y2 0.006786 0.001242 -0.005403 0.016345 -0.079969 -0.002202 1Cu 1dxy -0.028512 -0.015055 0.006681 -0.029011 -0.019089 -0.011683 1Cu 2dz2 -0.019694 0.060284 -0.016240 -0.005465 -0.075036 -0.025594 1Cu 2dxz -0.017670 -0.046069 0.014179 0.007084 -0.060492 -0.026420 1Cu 2dyz 0.020321 -0.022355 0.009459 0.009769 0.037465 -0.002979 1Cu 2dx2y2 -0.008210 0.000444 -0.008672 0.014924 -0.055869 -0.003466 1Cu 2dxy -0.032827 -0.016154 0.008296 -0.015721 -0.014631 -0.011569 1Cu 3dz2 0.052278 -0.234852 0.048408 0.049118 0.298554 0.149516 1Cu 3dxz 0.033420 0.200912 -0.063104 -0.030496 0.244399 0.146482 1Cu 3dyz -0.079934 0.100599 -0.049235 -0.046738 -0.148445 0.121673 1Cu 3dx2y2 0.087190 -0.008632 0.060079 -0.097169 0.230614 -0.008534 1Cu 3dxy 0.156450 0.073467 -0.054492 0.040160 0.073050 0.071103 1Cu 4pz -0.163545 0.104513 -0.609198 -0.533738 -0.068098 0.438837 1Cu 4px 0.575880 -0.104703 0.090837 -0.661955 -0.031938 -0.323984 1Cu 4py 0.107593 0.123760 -0.582938 0.438893 0.135019 0.134985 1Cu 4dz2 0.810373 0.232356 -1.108243 -0.265399 -0.791081 -0.684145 1Cu 4dxz 0.331100 -0.281099 1.592033 -0.469714 -0.899476 -0.224728 1Cu 4dyz 0.157866 -0.338049 0.361753 0.373027 0.081575 0.442819 1Cu 4dx2y2 -0.495687 -0.300986 0.123131 1.275213 0.209832 0.487315 1Cu 4dxy -0.121204 0.115734 0.019793 -1.362182 0.165159 -0.334092 1Cu 1f0 0.000319 -0.000174 0.000053 -0.000276 -0.000573 -0.001678 1Cu 1f+1 -0.000083 -0.001388 -0.000673 -0.000292 -0.000550 0.002708 1Cu 1f-1 0.000050 0.000687 0.000510 0.000045 0.000615 -0.001853 1Cu 1f+2 0.000108 0.000875 -0.000179 0.000597 0.000799 -0.000942 1Cu 1f-2 0.000003 -0.000578 -0.000810 -0.000556 -0.000542 0.003939 1Cu 1f+3 0.000438 0.000211 -0.000152 0.000507 -0.000307 0.000534 1Cu 1f-3 -0.000290 -0.000281 0.000022 0.000508 0.000056 -0.001292 2C 1s -0.000701 -0.003897 -0.000755 0.001015 -0.001055 0.004583 2C 2s -0.003169 -0.012210 -0.002940 0.002920 -0.002935 0.015666 2C 3s 0.024998 0.028858 0.019334 -0.021671 -0.002308 -0.111241 2C 4s -0.080024 -0.189398 -0.091878 0.112190 0.016698 0.493694 2C 5s 0.974364 5.229038 0.345538 -0.335680 0.940968 -0.261794 2C 1pz 0.028924 0.012459 0.004091 0.008446 -0.004334 0.010153 2C 1px -0.013569 -0.014098 0.015104 -0.022723 0.009099 0.001394 2C 1py 0.003094 0.032114 0.000936 -0.000216 0.007910 -0.037343 2C 2pz 0.144127 0.093264 0.015320 0.120789 0.089760 0.219982 2C 2px -0.208087 0.017792 -0.122913 -0.117068 -0.073893 0.082067 2C 2py -0.054600 0.167781 -0.036527 0.029394 0.006882 -0.111658 2C 3pz 0.242913 0.899374 0.403305 -0.159488 0.377879 0.398984 2C 3px -0.654374 0.562372 -1.121231 0.137114 -0.284427 0.349340 2C 3py 0.174556 0.627370 -0.106501 -0.111070 -0.094176 -0.525499 2C 1dz2 -0.002459 0.001507 -0.001607 -0.000922 0.001515 0.003415 2C 1dxz 0.000247 0.001809 0.001804 0.002280 -0.000579 0.001379 2C 1dyz 0.001431 -0.000249 0.001987 -0.000324 0.000610 0.000928 2C 1dx2y2 0.001503 -0.000729 0.003613 -0.000519 0.000100 -0.001182 2C 1dxy -0.000505 0.002848 -0.003697 0.002963 -0.002598 -0.003084 2C 2dz2 -0.034858 0.080973 0.163945 0.022080 0.020534 -0.116258 2C 2dxz 0.020150 0.073620 -0.286049 0.011956 0.029555 -0.097198 2C 2dyz -0.042701 0.032735 -0.108836 0.035926 -0.033450 0.156242 2C 2dx2y2 -0.154926 0.106477 -0.154231 -0.007171 -0.033557 0.012783 2C 2dxy 0.167040 -0.062151 0.051220 0.008796 0.185289 0.200328 2C 1f0 -0.004339 0.008048 0.000404 0.001344 -0.006348 -0.010201 2C 1f+1 0.005995 -0.001612 -0.001652 -0.000646 0.007748 0.007523 2C 1f-1 0.004946 0.008638 0.002588 0.004022 0.004672 -0.004510 2C 1f+2 0.001524 -0.002768 -0.002532 -0.000724 0.002170 -0.003426 2C 1f-2 -0.002397 0.004252 -0.003717 -0.004444 0.002028 -0.001723 2C 1f+3 -0.004589 -0.000059 -0.002997 -0.000909 -0.003139 0.000546 2C 1f-3 0.000877 0.001388 0.003263 0.000103 -0.001208 0.002137 3C 1s 0.002287 0.000196 -0.000384 0.001336 0.000507 -0.001504 3C 2s 0.007114 -0.001152 -0.001149 0.003862 0.000783 -0.003044 3C 3s -0.021139 0.037928 0.019080 -0.025391 0.011730 -0.034950 3C 4s 0.105333 -0.172106 -0.067768 0.047643 -0.063069 0.224945 3C 5s -2.483076 1.016461 0.427590 0.308992 -0.349867 -3.248474 3C 1pz -0.019823 -0.006355 -0.001958 -0.008101 -0.004852 0.002376 3C 1px -0.002860 0.012360 0.025435 0.012209 0.015059 0.015151 3C 1py 0.003644 -0.037166 0.002387 0.004530 -0.006231 0.041659 3C 2pz -0.086356 -0.057398 -0.050448 0.068274 -0.132419 0.051175 3C 2px -0.042998 0.017140 0.119891 -0.097379 0.216204 0.152073 3C 2py -0.000707 -0.106550 0.046562 -0.074232 0.021986 0.013201 3C 3pz -0.265146 0.491902 0.145983 0.352515 -0.248575 -0.745741 3C 3px -0.260067 -0.050866 -0.133683 -1.144180 0.532912 -0.329169 3C 3py 0.419101 0.059577 -0.178566 -0.236661 0.210375 0.839025 3C 1dz2 -0.000050 0.002023 0.001529 0.003113 0.001048 -0.000345 3C 1dxz 0.001489 -0.000543 -0.001887 -0.003517 -0.000888 -0.000674 3C 1dyz 0.000562 -0.001210 -0.001020 0.000364 -0.000774 0.001062 3C 1dx2y2 0.001058 0.002375 -0.001689 -0.001351 -0.000266 -0.000037 3C 1dxy -0.000126 0.000848 0.001854 -0.003986 0.002681 0.002616 3C 2dz2 0.052907 0.116046 0.007342 -0.090621 0.166005 -0.037624 3C 2dxz -0.001461 0.134963 0.013902 0.092272 -0.134434 -0.107165 3C 2dyz -0.031701 -0.092596 0.016364 -0.160588 -0.031742 0.020549 3C 2dx2y2 0.054224 0.023534 -0.028660 -0.082906 -0.010740 -0.059192 3C 2dxy -0.036015 0.036356 0.009587 0.322739 -0.071551 0.003658 3C 1f0 0.001692 0.001451 -0.000945 -0.000558 -0.003953 -0.003896 3C 1f+1 0.000416 0.001233 -0.002126 -0.000867 0.005257 0.001117 3C 1f-1 -0.002882 -0.003017 0.004055 -0.003195 0.002383 0.002461 3C 1f+2 0.002973 0.001895 0.002808 -0.002941 0.003531 -0.003409 3C 1f-2 0.001169 -0.004354 -0.000459 0.001909 -0.006660 -0.002551 3C 1f+3 -0.004008 0.002768 -0.000784 -0.000760 -0.006889 0.000044 3C 1f-3 -0.002536 -0.002489 0.001956 -0.003338 -0.000479 0.001310 4C 1s -0.001756 -0.008408 -0.002527 0.001476 -0.003600 0.006589 4C 2s -0.004721 -0.022529 -0.006029 0.002573 -0.009223 0.014399 4C 3s -0.047948 0.084785 -0.027765 0.032878 0.017080 0.225428 4C 4s 0.776196 0.637732 0.548470 -0.228572 0.361384 -2.539256 4C 5s 0.131600 -2.976157 0.087477 0.590843 -0.580138 -1.184750 4C 1pz 0.027150 0.074150 -0.036449 -0.001020 0.010829 -0.020168 4C 1px -0.073642 -0.006599 0.145835 -0.023211 0.011354 0.011477 4C 1py -0.011151 0.007938 0.031244 -0.014173 0.012225 -0.027631 4C 2pz 0.324550 0.290352 -0.283798 0.238285 0.121368 -0.432353 4C 2px -0.480307 -0.196648 1.225760 -0.660998 0.043806 -0.026836 4C 2py -0.014255 0.121215 0.272706 -0.107299 0.090358 -0.366989 4C 3pz 0.235088 1.391804 -0.872533 -0.011908 0.257658 1.208202 4C 3px 1.220645 0.001543 2.630173 0.025518 -0.343539 -0.697358 4C 3py 0.288600 1.150879 0.464530 0.122313 0.179196 1.081538 4C 1dz2 0.006384 0.000649 -0.008756 0.003989 0.000530 0.007700 4C 1dxz -0.007272 -0.004756 0.017870 -0.006613 -0.004333 0.006879 4C 1dyz 0.000853 0.016327 -0.001027 0.000479 0.003750 -0.010830 4C 1dx2y2 0.002225 -0.002336 0.002993 -0.000753 -0.001471 -0.015067 4C 1dxy 0.005753 -0.000951 0.021667 -0.004882 0.003302 -0.009661 4C 2dz2 0.054559 -0.146094 -0.081722 0.124971 0.004379 0.117757 4C 2dxz -0.195104 -0.171415 0.010498 -0.268262 -0.107053 0.249409 4C 2dyz -0.077884 -0.075410 -0.067118 -0.035894 -0.130755 0.029436 4C 2dx2y2 0.107502 0.146299 -0.036238 -0.040472 -0.071340 -0.305906 4C 2dxy 0.015795 -0.115835 0.233568 -0.129728 0.232962 -0.018951 4C 1f0 -0.002701 -0.004646 -0.002396 0.001247 0.003234 0.019263 4C 1f+1 -0.008241 -0.002584 -0.002105 -0.000977 -0.007364 0.031778 4C 1f-1 0.003145 0.002136 -0.008290 0.008435 -0.001602 0.010763 4C 1f+2 0.015737 0.003717 -0.003556 0.009464 -0.001422 -0.028097 4C 1f-2 -0.008497 -0.001712 0.007638 -0.007155 0.001493 0.005144 4C 1f+3 0.005871 0.002935 -0.006224 0.014346 0.002449 -0.006565 4C 1f-3 0.000662 0.004922 -0.015536 0.016826 -0.000562 0.019909 5C 1s 0.002613 -0.005317 -0.000335 0.000920 -0.003263 -0.004965 5C 2s 0.007437 -0.012561 -0.000251 0.001567 -0.007688 -0.012937 5C 3s -0.036001 -0.096753 -0.045598 0.061248 -0.014854 0.078722 5C 4s -0.135793 1.501628 0.303217 -0.564290 0.406960 -0.072950 5C 5s 1.234451 0.293475 -0.275101 -0.554822 0.329031 1.930075 5C 1pz 0.017203 0.001601 -0.008466 -0.051603 -0.001223 0.019479 5C 1px -0.091104 0.022867 0.010019 0.145029 0.030733 0.044982 5C 1py 0.020027 0.019453 0.010583 0.034518 0.004103 -0.053949 5C 2pz 0.103712 0.109504 -0.180922 -0.420259 -0.044513 0.014748 5C 2px -0.516721 0.347516 0.696107 1.189199 0.328386 0.553453 5C 2py -0.062236 -0.254806 0.143095 0.281913 -0.007707 -0.088217 5C 3pz -0.661294 -0.113264 0.168385 -0.806197 0.208291 -1.072686 5C 3px 0.099921 0.366753 0.326552 2.673777 -1.169909 -0.838529 5C 3py 0.720690 -0.715424 -0.284431 0.515328 -0.016447 2.632150 5C 1dz2 -0.000004 -0.017585 -0.001549 -0.008677 -0.003814 -0.000197 5C 1dxz -0.005451 -0.007813 0.003964 0.015672 -0.005718 -0.000473 5C 1dyz 0.004058 -0.001361 0.002257 0.010815 0.001113 -0.000045 5C 1dx2y2 -0.000779 0.003985 0.006786 0.009652 0.000914 0.010831 5C 1dxy 0.004775 -0.002515 -0.007817 -0.018090 -0.001834 -0.003604 5C 2dz2 0.037919 -0.222864 -0.091535 -0.082030 0.042223 0.013045 5C 2dxz -0.070044 -0.020924 0.047937 0.214729 -0.163012 0.066246 5C 2dyz -0.066815 0.006263 0.077186 0.069330 0.042680 0.097272 5C 2dx2y2 -0.172318 0.147066 0.134272 0.046790 0.087324 0.192584 5C 2dxy -0.011446 0.040625 -0.261477 -0.036888 -0.291003 -0.069319 5C 1f0 -0.005271 -0.004890 0.012738 0.009145 0.008433 0.003292 5C 1f+1 0.004117 -0.016208 -0.015385 -0.004840 -0.013997 -0.006780 5C 1f-1 -0.001444 0.006292 0.003924 0.004252 0.001520 0.001076 5C 1f+2 0.000944 0.004363 -0.004139 -0.003170 -0.001714 -0.002513 5C 1f-2 0.009148 0.006797 -0.011616 -0.018400 -0.003072 -0.013017 5C 1f+3 0.005963 -0.015638 -0.009755 0.002852 -0.002188 -0.005937 5C 1f-3 -0.002098 0.009425 0.006207 -0.003474 0.004545 0.002427 6C 1s -0.002361 0.005368 -0.000110 0.001518 0.003441 -0.004879 6C 2s -0.006927 0.012584 0.000208 0.002993 0.008323 -0.012649 6C 3s 0.040599 0.101600 -0.028376 0.064888 -0.011148 0.074554 6C 4s 0.095930 -1.523613 0.113036 -0.667867 -0.219120 -0.044907 6C 5s -1.230027 -0.204398 -0.280116 -0.377516 -0.450488 1.836196 6C 1pz 0.017450 -0.001659 0.008527 0.052983 0.001949 -0.019233 6C 1px -0.093851 0.029332 -0.011829 -0.142674 0.031767 -0.044003 6C 1py 0.019214 0.022054 -0.007054 -0.037193 -0.002584 0.052677 6C 2pz 0.106089 0.078896 0.202765 0.432334 -0.044331 -0.027216 6C 2px -0.519638 0.448544 -0.672233 -1.166110 0.334764 -0.536089 6C 2py -0.065297 -0.225039 -0.174408 -0.305668 0.003103 0.097401 6C 3pz -0.583655 -0.094269 -0.169096 0.824746 0.148490 1.121237 6C 3px 0.067807 0.535371 -0.210106 -2.624917 -1.250321 0.639962 6C 3py 0.663530 -0.773482 0.161021 -0.602916 0.251662 -2.641719 6C 1dz2 -0.000154 0.017856 0.000942 -0.007743 0.002776 -0.000642 6C 1dxz 0.005698 0.006468 0.005131 0.015724 0.005384 -0.000217 6C 1dyz -0.003985 0.000866 0.002197 0.011445 -0.001549 -0.000089 6C 1dx2y2 0.000851 -0.005143 0.006733 0.009897 -0.001305 0.011177 6C 1dxy -0.004882 0.003507 -0.007374 -0.017770 0.001719 -0.003947 6C 2dz2 -0.041509 0.234390 -0.067437 -0.070238 -0.057971 0.005234 6C 2dxz 0.073008 0.010689 0.055877 0.217163 0.148686 0.077824 6C 2dyz 0.073470 -0.011659 0.080001 0.064471 -0.050296 0.087683 6C 2dx2y2 0.167054 -0.155510 0.120641 0.029784 -0.082375 0.181842 6C 2dxy 0.021869 -0.012105 -0.271204 -0.044977 0.297371 -0.033809 6C 1f0 -0.005074 -0.003274 -0.013779 -0.009394 0.008714 -0.001812 6C 1f+1 0.003548 -0.017853 0.013450 0.004000 -0.012717 0.005780 6C 1f-1 -0.001495 0.006494 -0.003222 -0.004007 0.001181 -0.001076 6C 1f+2 0.000938 0.003872 0.004968 0.003240 -0.002420 0.001717 6C 1f-2 0.009366 0.005546 0.013020 0.018723 -0.005350 0.012124 6C 1f+3 0.005474 -0.016331 0.008003 -0.003842 -0.000502 0.005861 6C 1f-3 -0.001618 0.010011 -0.005049 0.004048 0.002682 -0.002507 7C 1s 0.002027 0.008711 -0.001045 0.001769 0.002786 0.006683 7C 2s 0.005332 0.023228 -0.002017 0.003407 0.007572 0.014532 7C 3s 0.051816 -0.075199 -0.051447 0.022142 -0.051788 0.231336 7C 4s -0.825004 -0.755103 0.511065 -0.195757 -0.014612 -2.576546 7C 5s -0.241365 2.842481 0.665106 0.874481 0.609629 -1.381115 7C 1pz 0.025960 0.068821 0.052359 0.005646 0.012414 0.015675 7C 1px -0.066569 0.009660 -0.147072 0.024868 0.011668 -0.008371 7C 1py -0.010712 0.011184 -0.027735 0.014289 0.009756 0.028799 7C 2pz 0.311464 0.272859 0.332902 -0.239682 0.079893 0.429327 7C 2px -0.406627 -0.074127 -1.257503 0.660615 0.044479 0.047337 7C 2py 0.001021 0.156530 -0.257685 0.105486 0.047352 0.376862 7C 3pz 0.097580 1.212841 1.047442 0.064852 0.262300 -1.320290 7C 3px 1.326611 0.404678 -2.540838 0.002138 -0.449370 0.810576 7C 3py 0.281439 1.171759 -0.342374 -0.047309 0.247129 -1.097446 7C 1dz2 -0.005602 0.000220 -0.009767 0.004445 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-0.001574 -0.015853 -0.001237 33O 2pz -0.023893 0.045271 0.032412 -0.070849 -0.041468 0.065428 33O 2px -0.041190 0.030758 -0.066480 -0.021361 -0.008740 -0.007415 33O 2py 0.124090 0.028025 -0.103146 -0.035032 0.005659 -0.011527 33O 3pz 0.534078 0.335471 1.313694 -0.293902 0.175465 1.010494 33O 3px -0.790445 -0.555233 -0.881382 0.959409 -0.060021 -0.890219 33O 3py -0.287054 -0.250627 0.410681 0.135832 0.361316 0.317649 33O 1dz2 0.000353 -0.002752 -0.003221 -0.002798 0.003510 -0.001826 33O 1dxz 0.008118 0.009069 0.011791 -0.005217 0.000378 0.011424 33O 1dyz -0.002320 0.000259 0.001621 0.001619 -0.003510 -0.000452 33O 1dx2y2 -0.004960 -0.002659 -0.004479 0.005305 -0.000247 -0.005138 33O 1dxy 0.001950 -0.000589 0.000271 -0.000711 0.004125 0.001844 33O 2dz2 0.022532 -0.004775 -0.002381 0.000616 0.034158 -0.007753 33O 2dxz -0.034523 -0.011532 -0.040709 0.046262 0.035036 -0.057932 33O 2dyz -0.001746 0.006080 0.031346 0.001700 -0.006427 0.021136 33O 2dx2y2 0.028163 -0.000218 -0.002188 -0.017418 0.040866 0.023501 33O 2dxy -0.008505 -0.005754 0.003241 0.005681 -0.003440 -0.005717 33O 1f0 -0.000716 0.001668 -0.000894 0.000916 -0.000354 -0.000973 33O 1f+1 0.000215 -0.001243 -0.002369 0.000418 0.001003 -0.001594 33O 1f-1 0.000148 -0.000237 0.002097 0.000322 -0.000230 0.000520 33O 1f+2 0.001119 -0.000754 0.001996 -0.001921 -0.000373 0.002634 33O 1f-2 -0.000273 -0.000772 -0.000246 0.001223 -0.002248 -0.000895 33O 1f+3 0.001260 -0.001447 0.000703 -0.001772 0.000166 0.001144 33O 1f-3 -0.000515 0.000239 0.000652 0.000341 -0.000443 -0.000403 34O 1s 0.004791 -0.002767 0.004969 0.007231 -0.002575 0.000275 34O 2s 0.010924 -0.006503 0.010406 0.016161 -0.006152 -0.000932 34O 3s -0.000772 -0.001105 0.021036 0.000020 0.003948 0.032586 34O 4s -0.113277 0.000614 -0.234868 -0.119882 0.037952 -0.153469 34O 5s -0.513965 1.540255 -0.659936 -1.478254 0.353998 0.034232 34O 1pz 0.005603 0.038710 -0.002826 0.044148 0.013891 -0.055712 34O 1px -0.004018 -0.056122 0.030048 -0.018670 -0.031210 0.026299 34O 1py -0.003245 0.024291 -0.002377 0.021456 -0.009783 -0.003134 34O 2pz -0.008861 0.037922 -0.030144 0.159691 0.093229 -0.125930 34O 2px -0.039493 0.011873 -0.052519 -0.050177 0.018528 -0.023106 34O 2py 0.007265 -0.030125 0.042978 0.008233 -0.052661 -0.037345 34O 3pz 0.162931 -0.137435 0.298116 -0.455860 -0.185085 0.382310 34O 3px -0.608027 1.368561 -0.892413 -1.340896 0.427882 -0.608926 34O 3py 0.125192 -0.064345 -0.092898 0.669923 0.533640 0.664870 34O 1dz2 -0.003940 0.007224 -0.002585 -0.005057 0.002552 -0.003510 34O 1dxz -0.003054 0.001953 -0.000080 -0.002336 -0.003687 -0.003788 34O 1dyz 0.001133 -0.000396 -0.000708 0.002317 0.002504 0.000961 34O 1dx2y2 0.004957 -0.008428 0.006650 0.008650 -0.006980 0.006438 34O 1dxy -0.005015 0.003644 0.001510 -0.005629 -0.002451 -0.005515 34O 2dz2 0.016579 -0.001597 0.015996 0.005813 -0.047688 0.009846 34O 2dxz -0.005169 -0.000429 0.001593 -0.004027 -0.004024 0.005427 34O 2dyz -0.003884 -0.013786 -0.001516 0.022524 0.032144 -0.004103 34O 2dx2y2 -0.014266 0.058579 -0.051877 -0.025180 -0.004692 -0.009183 34O 2dxy 0.009934 -0.027840 0.019212 0.023532 0.001839 -0.006440 34O 1f0 -0.000299 0.000862 0.000093 -0.000147 -0.000914 -0.000503 34O 1f+1 -0.000292 -0.001427 0.002910 0.001448 -0.000476 0.000874 34O 1f-1 -0.000186 0.000032 -0.000107 -0.000405 -0.001025 -0.001181 34O 1f+2 0.000635 -0.001135 -0.000677 0.002017 0.000996 0.000068 34O 1f-2 -0.000217 -0.000402 -0.000169 0.001245 -0.000450 0.000867 34O 1f+3 -0.000552 -0.002565 0.002545 0.001558 -0.001124 -0.000681 34O 1f-3 -0.001032 0.001771 -0.000418 -0.002474 -0.001041 -0.000871 35O 1s 0.008826 0.004590 0.004639 -0.005023 -0.001614 0.012282 35O 2s 0.019213 0.009960 0.010063 -0.010759 -0.004490 0.029525 35O 3s 0.009211 0.006235 0.011264 -0.017249 0.017179 -0.048102 35O 4s -0.350968 -0.212152 -0.047944 0.226339 -0.042822 -0.265268 35O 5s 0.820106 0.657496 -2.299884 0.501174 0.347182 1.640973 35O 1pz 0.000442 -0.019521 -0.023120 0.004649 0.014765 -0.020103 35O 1px -0.001754 0.002198 -0.012335 -0.014058 -0.015148 -0.046660 35O 1py -0.043522 0.003305 0.050848 -0.026120 0.011010 0.006648 35O 2pz 0.014538 -0.089103 -0.001376 0.059595 0.089796 -0.126664 35O 2px 0.055476 -0.010849 -0.144379 0.066073 -0.019985 0.059745 35O 2py -0.139210 0.048724 0.150507 -0.006946 0.008449 0.023436 35O 3pz 0.127088 0.494581 -0.722133 -0.297640 -0.284686 1.277069 35O 3px -0.201777 0.329097 -1.541005 0.716429 0.250559 1.006972 35O 3py 0.575902 0.025082 -1.490872 0.384580 -0.446822 0.939713 35O 1dz2 -0.001592 0.004112 -0.008536 0.003842 -0.000260 0.007003 35O 1dxz -0.003369 -0.004121 0.005969 0.002476 -0.002713 -0.006648 35O 1dyz -0.000270 -0.002477 -0.000501 0.000587 -0.000245 -0.000051 35O 1dx2y2 0.001486 -0.000689 0.010042 -0.002422 -0.005625 -0.003808 35O 1dxy -0.001298 -0.003371 0.009157 -0.005826 0.002611 -0.008500 35O 2dz2 -0.019552 0.031128 0.025741 -0.035421 -0.048839 -0.013107 35O 2dxz -0.014285 0.001660 -0.008700 0.006015 -0.009394 0.001725 35O 2dyz 0.022737 -0.007212 -0.038584 0.003182 0.015179 0.028085 35O 2dx2y2 -0.019671 0.006902 -0.027460 0.023870 -0.018063 0.020565 35O 2dxy -0.007497 0.008324 -0.039355 0.027768 -0.019715 0.036631 35O 1f0 -0.001142 -0.000923 0.001559 -0.000281 -0.000321 -0.000879 35O 1f+1 -0.000111 0.002035 0.002997 -0.001027 0.000709 -0.001150 35O 1f-1 -0.000071 0.000027 -0.000934 -0.001032 0.000845 0.000622 35O 1f+2 0.000169 0.000684 0.000629 0.000085 0.001281 0.000400 35O 1f-2 0.001604 0.001273 -0.002767 -0.000498 0.000803 0.001823 35O 1f+3 0.000508 0.001369 0.002133 0.000047 -0.000770 0.000330 35O 1f-3 0.000120 0.000710 0.003056 -0.002672 0.001511 -0.004421 222 223 224 225 226 227 0.72864 0.74117 0.74275 0.74795 0.75150 0.75576 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.003022 0.000749 0.001374 0.000735 0.000308 -0.001975 0Cu 2s -0.011593 -0.003354 -0.004524 -0.006334 0.001048 0.006108 0Cu 3s 0.020542 0.004278 0.010621 -0.000999 0.005899 -0.015903 0Cu 4s 0.069376 0.023532 0.021801 0.060372 -0.021127 -0.023552 0Cu 5s -0.238756 0.161010 -0.477725 -0.401157 0.183364 1.351618 0Cu 6s -0.818409 -0.434627 0.156474 0.084942 -0.259995 -0.763296 0Cu 1pz 0.005950 0.002736 -0.004459 0.003099 -0.002399 0.005105 0Cu 1px -0.021652 -0.006233 -0.005050 -0.007614 0.006200 -0.010125 0Cu 1py -0.002459 -0.008136 -0.000628 0.005131 -0.001581 -0.006089 0Cu 2pz -0.017598 -0.007482 0.012484 -0.007096 0.009318 -0.015052 0Cu 2px 0.063613 0.018283 0.015035 0.023992 -0.018132 0.029312 0Cu 2py 0.007226 0.023720 0.001656 -0.016925 0.007112 0.017772 0Cu 3pz -0.003575 -0.011732 0.016601 -0.024216 -0.023433 -0.002495 0Cu 3px 0.017174 0.003059 0.003253 -0.012620 -0.004792 0.014711 0Cu 3py 0.000717 0.015103 0.006668 0.017422 -0.027174 0.006875 0Cu 1dz2 0.027515 -0.034325 0.036615 -0.023012 -0.042823 -0.068058 0Cu 1dxz 0.010048 0.015679 -0.002073 0.049225 0.030577 -0.060346 0Cu 1dyz -0.009602 0.021684 -0.005138 0.020719 -0.002503 0.038550 0Cu 1dx2y2 -0.013993 -0.002383 0.006464 0.045810 -0.031216 -0.018859 0Cu 1dxy -0.003889 -0.016981 -0.023094 -0.039823 0.060346 -0.036232 0Cu 2dz2 0.024449 -0.026981 0.036131 -0.023782 -0.037010 -0.055753 0Cu 2dxz 0.013673 0.011315 -0.011134 0.046818 0.028155 -0.040294 0Cu 2dyz -0.014203 0.020351 -0.005668 0.016465 -0.006011 0.033664 0Cu 2dx2y2 -0.016051 -0.003369 0.003170 0.040011 -0.027687 -0.031000 0Cu 2dxy -0.003089 -0.024351 -0.016663 -0.035504 0.060951 -0.033803 0Cu 3dz2 -0.126810 0.099344 -0.190711 0.124096 0.179944 0.212801 0Cu 3dxz -0.121969 -0.072962 0.084294 -0.240790 -0.139569 0.123424 0Cu 3dyz 0.100835 -0.091020 0.011317 -0.048041 0.048952 -0.155192 0Cu 3dx2y2 0.159472 0.038641 0.006634 -0.163151 0.120205 0.214434 0Cu 3dxy 0.053695 0.166864 0.068789 0.182214 -0.297951 0.176761 0Cu 4pz 0.212954 0.630897 -0.950857 0.259763 0.003683 0.070510 0Cu 4px -0.819650 -0.004208 -0.217426 -0.117312 0.124305 -0.742161 0Cu 4py 0.046735 -1.079615 -0.565051 -0.006693 0.330185 -0.392578 0Cu 4dz2 1.138076 -0.407728 -0.054337 -0.928835 -0.574388 -0.274606 0Cu 4dxz 0.522804 1.263353 0.535690 0.525767 1.280346 -0.070169 0Cu 4dyz 0.270040 0.117317 0.307959 0.375894 -0.230503 0.564438 0Cu 4dx2y2 -0.968150 -0.674347 0.563316 1.565179 -1.038990 -2.010790 0Cu 4dxy -0.704921 0.432184 -0.768754 -0.484114 0.672906 -1.531944 0Cu 1f0 -0.000457 -0.000442 -0.000444 -0.001404 -0.000542 -0.000270 0Cu 1f+1 -0.000583 -0.000206 0.001037 -0.001741 -0.001536 0.001215 0Cu 1f-1 0.001837 -0.000006 -0.000868 -0.000032 -0.000221 -0.000509 0Cu 1f+2 0.002423 0.000544 0.000024 -0.000077 0.001632 0.000411 0Cu 1f-2 -0.001973 -0.000462 0.001151 0.001646 0.000466 0.001428 0Cu 1f+3 0.001586 0.000803 0.000024 -0.001978 0.001147 0.001475 0Cu 1f-3 0.002822 0.000438 -0.000236 0.001712 -0.002883 -0.001155 1Cu 1s 0.002921 0.000595 0.001578 -0.000528 -0.000516 -0.001926 1Cu 2s -0.010997 -0.002357 -0.006085 0.005486 -0.000426 0.006034 1Cu 3s 0.020239 0.003928 0.010686 0.002321 -0.007610 -0.015384 1Cu 4s 0.065812 0.015291 0.036705 -0.055089 0.018882 -0.024860 1Cu 5s -0.195925 0.225284 -0.568926 0.283649 -0.030063 1.373931 1Cu 6s -0.800962 -0.441829 0.100429 -0.026783 0.175041 -0.812775 1Cu 1pz -0.005916 -0.002543 0.004013 0.004276 -0.002402 -0.005291 1Cu 1px 0.022555 0.005919 0.007135 -0.006366 0.007993 0.008992 1Cu 1py 0.002109 0.008904 -0.000756 0.004254 -0.000611 0.005927 1Cu 2pz 0.017503 0.007183 -0.012101 -0.010527 0.009323 0.015200 1Cu 2px -0.066308 -0.017134 -0.021593 0.020246 -0.023417 -0.026034 1Cu 2py -0.006104 -0.026256 0.002516 -0.014349 0.004305 -0.017702 1Cu 3pz 0.003509 0.008491 -0.006202 -0.027855 -0.024915 0.007448 1Cu 3px -0.017683 -0.005390 -0.000083 -0.013409 -0.006776 -0.013419 1Cu 3py -0.001469 -0.013036 -0.006678 0.017764 -0.029131 -0.002327 1Cu 1dz2 0.034793 -0.027699 0.024940 0.032249 0.036287 -0.075880 1Cu 1dxz 0.014708 0.008432 0.017982 -0.050932 -0.041051 -0.053061 1Cu 1dyz -0.012651 0.017639 -0.001751 -0.023015 0.008029 0.039256 1Cu 1dx2y2 -0.006809 -0.006966 0.014652 -0.043555 0.029337 -0.023077 1Cu 1dxy -0.004680 -0.012397 -0.020139 0.035110 -0.068631 -0.026173 1Cu 2dz2 0.029874 -0.020616 0.025014 0.032581 0.032187 -0.062414 1Cu 2dxz 0.017298 0.004261 0.007158 -0.049168 -0.036023 -0.033080 1Cu 2dyz -0.016605 0.017442 -0.003051 -0.019216 0.010404 0.033783 1Cu 2dx2y2 -0.010175 -0.007455 0.010120 -0.038797 0.023301 -0.034711 1Cu 2dxy -0.004013 -0.020414 -0.012672 0.033456 -0.067280 -0.023386 1Cu 3dz2 -0.150124 0.068748 -0.138614 -0.172128 -0.169641 0.249111 1Cu 3dxz -0.138203 -0.038402 -0.008394 0.262819 0.175125 0.090500 1Cu 3dyz 0.113651 -0.086455 0.002177 0.061575 -0.071349 -0.154828 1Cu 3dx2y2 0.138471 0.054989 -0.020728 0.167517 -0.090165 0.227444 1Cu 3dxy 0.060007 0.146975 0.054389 -0.183335 0.333980 0.126533 1Cu 4pz -0.211532 -0.589975 0.845577 0.569544 0.176014 -0.109961 1Cu 4px 0.853071 0.015513 0.250426 -0.016223 0.265090 0.716629 1Cu 4py -0.042945 1.103099 0.505286 -0.016481 0.472783 0.313529 1Cu 4dz2 1.168409 -0.296543 -0.364271 0.935548 0.505020 -0.410272 1Cu 4dxz 0.505668 1.163699 0.807865 -0.523905 -1.262191 0.149887 1Cu 4dyz 0.246416 0.043800 0.320307 -0.246216 0.327399 0.534746 1Cu 4dx2y2 -0.848191 -0.790626 0.878196 -1.374752 0.833836 -2.085545 1Cu 4dxy -0.678055 0.474947 -0.730459 0.173102 -1.033854 -1.403398 1Cu 1f0 0.000508 0.000219 0.000876 -0.001321 -0.000416 0.000398 1Cu 1f+1 0.000651 -0.000107 -0.000358 -0.001932 -0.001777 -0.000964 1Cu 1f-1 -0.001899 0.000010 0.000846 0.000140 0.000025 0.000540 1Cu 1f+2 -0.002451 -0.000556 -0.000214 -0.000143 0.001559 -0.000657 1Cu 1f-2 0.002059 0.000643 -0.001630 0.001290 0.000050 -0.001585 1Cu 1f+3 -0.001484 -0.001000 0.000352 -0.001894 0.000970 -0.001597 1Cu 1f-3 -0.002956 -0.000250 0.000266 0.001770 -0.002606 0.001554 2C 1s -0.001632 -0.000744 -0.000903 0.000435 -0.000895 -0.000208 2C 2s -0.007156 -0.002875 -0.004297 0.002022 0.000911 -0.001114 2C 3s 0.112213 0.026129 0.067072 -0.056968 -0.145931 0.008849 2C 4s -0.530533 -0.115491 -0.397904 0.431773 0.811170 -0.064785 2C 5s 3.899443 1.076036 0.499314 -1.282942 -2.009947 -1.260618 2C 1pz 0.038180 -0.003817 0.014002 0.001959 -0.029134 0.020418 2C 1px -0.001989 0.046840 -0.042348 -0.014484 -0.008235 -0.021009 2C 1py 0.024974 0.013809 0.009052 0.001292 -0.046484 -0.041298 2C 2pz -0.109838 -0.179381 -0.067311 0.160301 0.347356 -0.081640 2C 2px -0.100782 0.313954 -0.191109 -0.036300 0.157732 -0.161445 2C 2py -0.056350 0.105070 -0.042291 0.083241 0.020683 -0.151059 2C 3pz 0.817292 0.033308 -0.165816 -0.011597 -0.061688 -0.352888 2C 3px -0.029591 0.381134 0.036019 0.013816 0.455891 0.013656 2C 3py 1.088695 0.515293 0.174044 -0.364869 -0.701477 -0.040292 2C 1dz2 -0.002702 0.002561 0.000381 0.001341 0.004772 0.000194 2C 1dxz 0.000467 -0.003807 -0.004727 0.001619 0.003365 0.001310 2C 1dyz 0.002057 -0.001248 -0.000336 0.001214 0.001026 -0.002205 2C 1dx2y2 0.000020 -0.001789 0.001093 -0.000582 -0.004504 0.002284 2C 1dxy 0.000730 0.001889 -0.004291 -0.000130 -0.002948 -0.000007 2C 2dz2 0.046984 -0.031591 -0.080643 0.089677 -0.039878 -0.203520 2C 2dxz 0.061749 0.035171 0.314353 0.014731 -0.065589 -0.070376 2C 2dyz -0.103389 0.054346 -0.149800 -0.026756 0.191105 -0.055783 2C 2dx2y2 -0.108895 0.104668 -0.079956 0.078158 0.145474 -0.020176 2C 2dxy -0.097531 -0.279241 0.318571 0.122584 0.172816 0.158546 2C 1f0 0.005858 0.006710 -0.015463 0.002016 -0.001716 -0.013597 2C 1f+1 -0.002004 -0.006212 0.014580 0.005946 0.007733 0.003377 2C 1f-1 -0.001889 -0.004624 0.001372 0.005291 0.008903 -0.002840 2C 1f+2 0.008578 -0.004206 0.012220 0.001847 -0.009915 -0.004561 2C 1f-2 -0.001134 0.004981 0.008618 0.003266 0.006460 -0.000190 2C 1f+3 0.000176 0.004462 -0.002321 -0.001797 -0.000487 -0.007333 2C 1f-3 -0.005455 0.001057 -0.009250 -0.000846 0.006585 0.008317 3C 1s -0.003647 -0.002235 0.000868 -0.000723 0.000064 -0.003691 3C 2s -0.013995 -0.006861 0.001103 0.001115 -0.000314 -0.010089 3C 3s 0.137129 0.046366 0.024184 -0.136799 0.051154 0.051425 3C 4s -0.649656 -0.219343 -0.093970 0.737787 -0.405684 -0.107880 3C 5s 1.197536 0.824420 1.453480 -1.456388 0.581417 1.565302 3C 1pz 0.023901 -0.007262 -0.011756 -0.033191 -0.007075 0.048044 3C 1px 0.002414 0.043741 0.055001 -0.028027 -0.002498 0.004174 3C 1py -0.021556 0.009945 -0.020300 0.024568 0.006215 0.011454 3C 2pz 0.064526 -0.090526 -0.133231 0.030019 -0.085050 0.141812 3C 2px -0.072054 0.117380 0.367621 -0.022648 -0.058848 -0.077481 3C 2py 0.270858 0.080116 0.055406 -0.378110 0.157039 0.072018 3C 3pz 0.871574 0.245239 0.133762 -0.616769 0.108772 0.404497 3C 3px 0.267924 -0.090883 0.563117 -0.516050 0.193791 0.020118 3C 3py 0.297158 -0.134372 -0.268115 -0.250645 0.048617 -0.397485 3C 1dz2 0.001397 -0.001201 -0.002209 0.000735 -0.000175 0.001577 3C 1dxz -0.003366 0.003886 0.001161 0.003941 0.000112 0.000543 3C 1dyz -0.000488 0.001884 -0.001586 0.001238 0.001084 -0.001751 3C 1dx2y2 0.002950 0.003653 -0.001725 -0.005916 0.000681 0.001294 3C 1dxy 0.001416 -0.002853 0.004272 -0.002974 0.001559 0.001323 3C 2dz2 0.008750 0.182337 0.200424 -0.156016 0.063712 -0.141272 3C 2dxz 0.149636 -0.283002 -0.217966 -0.076310 0.065969 0.127561 3C 2dyz 0.203965 -0.063881 -0.027068 -0.233210 0.049307 0.243227 3C 2dx2y2 -0.055450 -0.254574 -0.089859 0.105942 0.028030 -0.150309 3C 2dxy 0.055462 0.218218 -0.065394 -0.001981 -0.035288 -0.006409 3C 1f0 0.001280 -0.009239 -0.005015 -0.002164 0.002914 -0.001940 3C 1f+1 -0.002394 0.004809 0.005024 0.005984 -0.002646 -0.013980 3C 1f-1 0.002194 0.003066 0.002938 -0.004466 -0.003675 0.012686 3C 1f+2 -0.000837 -0.008342 0.001667 -0.007888 0.004303 -0.003173 3C 1f-2 0.002531 0.007274 -0.005590 -0.008034 0.002526 0.013213 3C 1f+3 0.005213 -0.019693 -0.010142 0.008003 -0.003284 0.005303 3C 1f-3 0.005876 -0.013519 -0.001525 -0.005601 0.004634 0.002111 4C 1s 0.000405 -0.000771 -0.003390 0.001666 -0.009722 -0.010901 4C 2s 0.002894 -0.001343 -0.007173 0.003093 -0.025315 -0.024794 4C 3s -0.191052 -0.057075 -0.084588 -0.003329 0.197803 -0.037676 4C 4s 1.327717 0.524955 0.871271 0.252835 -0.132492 0.946654 4C 5s -2.191626 -0.558672 0.158208 0.685804 -1.287415 0.602623 4C 1pz -0.051066 -0.011651 0.028437 -0.001677 0.037022 0.059823 4C 1px -0.000035 0.013375 -0.085409 0.005436 -0.011200 0.001714 4C 1py -0.000689 0.009810 -0.004012 -0.032639 0.038218 0.019553 4C 2pz 0.029447 -0.220655 0.189167 0.223307 0.356152 0.320127 4C 2px -0.287549 0.808128 -0.272753 -0.005216 -0.026676 -0.423474 4C 2py -0.028209 0.146657 0.063626 -0.056833 0.163042 -0.155435 4C 3pz 2.291392 0.755138 0.205186 0.036636 -1.414576 -0.579811 4C 3px 0.704139 -0.034062 -2.037775 0.096065 -1.358623 -0.934930 4C 3py 0.771310 -0.021614 -0.858193 -0.169199 -0.808267 -0.926204 4C 1dz2 0.001475 -0.004267 0.003410 -0.007963 0.005832 0.012727 4C 1dxz -0.004061 0.012053 -0.018582 -0.008025 -0.004504 -0.009006 4C 1dyz 0.006661 0.003201 0.001033 0.010420 0.006767 -0.009528 4C 1dx2y2 -0.002615 0.006104 -0.000642 -0.008637 0.002108 0.011768 4C 1dxy -0.000334 0.001912 -0.000481 -0.000043 0.001597 -0.001729 4C 2dz2 0.163750 -0.184192 -0.066236 0.011939 -0.108326 0.011886 4C 2dxz -0.103095 0.250676 0.085107 -0.038057 0.057602 -0.199898 4C 2dyz 0.014779 0.017220 -0.010342 -0.148297 -0.187593 0.057408 4C 2dx2y2 0.176295 0.088118 0.070674 0.091704 0.013432 -0.062592 4C 2dxy -0.019027 0.159998 0.225775 0.035344 -0.052229 0.028760 4C 1f0 -0.010699 0.000306 -0.002739 -0.000073 0.007907 0.000732 4C 1f+1 -0.015568 -0.004815 -0.016076 -0.006116 0.012224 -0.009192 4C 1f-1 -0.006359 -0.014200 -0.007258 0.002644 0.011051 -0.002284 4C 1f+2 0.020858 -0.010020 0.001702 0.001967 -0.011167 0.016189 4C 1f-2 -0.005573 0.013770 -0.003334 0.005676 0.002566 -0.007649 4C 1f+3 0.003101 -0.009234 -0.008383 -0.005056 -0.001578 0.008812 4C 1f-3 -0.002799 -0.020401 -0.013448 0.004376 0.004909 -0.004674 5C 1s -0.010186 -0.003997 0.004408 -0.011096 0.000249 -0.001172 5C 2s -0.021985 -0.008714 0.010609 -0.028974 0.002184 -0.002591 5C 3s -0.275430 -0.070347 -0.079317 0.223943 -0.010512 -0.027281 5C 4s 3.091602 0.832859 0.260124 -0.253715 -0.415449 0.224493 5C 5s 0.619031 -0.555372 -0.088456 -1.461058 -0.670874 -1.589883 5C 1pz 0.024387 -0.001371 -0.034463 0.045798 0.041541 0.045947 5C 1px 0.023415 0.085364 0.011407 0.027759 -0.023690 -0.038417 5C 1py -0.003751 0.006541 0.039132 -0.030485 0.013335 -0.023672 5C 2pz 0.241397 -0.002492 -0.353971 0.124261 0.090173 0.074575 5C 2px 0.224365 0.331521 0.842137 0.218135 -0.191647 0.005680 5C 2py -0.422577 -0.052903 0.194123 -0.266517 0.224048 0.119546 5C 3pz -0.836938 -1.047773 0.712871 -0.608124 0.286027 0.002248 5C 3px -0.726671 2.125433 0.274448 0.564853 -0.617967 0.557513 5C 3py -0.084775 0.456674 -1.428372 1.690634 0.354459 -0.618730 5C 1dz2 -0.017230 0.000316 -0.000183 -0.003390 -0.005655 0.013115 5C 1dxz -0.009552 0.001028 0.000269 0.002079 -0.005210 0.013222 5C 1dyz -0.009899 -0.000049 0.003793 -0.005936 0.009477 -0.007419 5C 1dx2y2 0.009392 0.012755 0.002773 0.001028 -0.007423 0.006428 5C 1dxy 0.005129 -0.015243 -0.015172 -0.006028 0.002793 -0.001539 5C 2dz2 -0.218696 -0.024556 -0.095921 0.064771 0.079954 -0.173478 5C 2dxz -0.100235 -0.232210 0.051253 -0.027249 0.126179 -0.017932 5C 2dyz -0.072317 -0.060222 0.095801 0.163387 -0.125558 0.086586 5C 2dx2y2 0.306049 -0.088150 0.203477 0.019468 -0.082427 -0.029480 5C 2dxy 0.096260 0.141244 -0.294812 0.087527 -0.042081 0.041291 5C 1f0 -0.004569 -0.007537 0.011733 -0.002116 -0.002198 0.002779 5C 1f+1 -0.024533 0.002300 -0.015426 0.005994 0.000007 0.005703 5C 1f-1 0.001862 0.000770 0.010851 0.000217 -0.004422 -0.003325 5C 1f+2 0.009994 0.008350 -0.001043 -0.006742 0.006642 -0.003941 5C 1f-2 0.026395 0.012596 -0.018004 -0.012141 -0.000818 0.001434 5C 1f+3 -0.035401 -0.001432 -0.015364 0.013488 0.000744 -0.008965 5C 1f-3 0.032469 0.015384 0.007806 -0.011768 -0.007235 0.007079 6C 1s -0.010692 -0.002112 0.000914 0.011856 -0.000137 -0.001483 6C 2s -0.023310 -0.003976 0.002052 0.030705 -0.001902 -0.003068 6C 3s -0.267113 -0.105943 -0.029165 -0.233655 0.007883 -0.022155 6C 4s 3.086207 0.914158 0.214580 0.287085 0.405069 0.131408 6C 5s 0.569812 -0.273692 -0.510547 1.422296 0.347121 -1.681244 6C 1pz -0.024937 0.009208 0.016947 0.048562 0.036573 -0.055436 6C 1px -0.026547 -0.079598 -0.016017 0.036876 -0.016656 0.042187 6C 1py 0.006031 -0.014411 -0.032227 -0.035801 0.014077 0.022247 6C 2pz -0.237067 0.019235 0.292314 0.189286 0.120059 -0.095946 6C 2px -0.245250 -0.322919 -0.846490 0.044973 -0.283653 0.029226 6C 2py 0.426068 0.020519 -0.148349 -0.303717 0.174740 -0.144000 6C 3pz 0.868207 0.943751 -0.496364 -0.912576 0.204613 0.022280 6C 3px 0.657032 -2.065918 -0.316719 0.789581 -0.656637 -0.460764 6C 3py 0.051336 -0.147257 0.872740 2.077329 0.496648 0.401722 6C 1dz2 -0.017295 0.000369 -0.002914 0.003229 0.007799 0.012155 6C 1dxz -0.009372 0.000511 -0.001049 -0.002237 0.007110 0.012311 6C 1dyz -0.010051 0.000520 0.004004 0.006082 -0.009962 -0.005947 6C 1dx2y2 0.009560 0.012690 0.002298 -0.001811 0.008381 0.005273 6C 1dxy 0.004905 -0.014478 -0.015483 0.004585 -0.004676 -0.000938 6C 2dz2 -0.212729 -0.038667 -0.071000 -0.089509 -0.109013 -0.156593 6C 2dxz -0.112855 -0.232472 0.055241 0.065520 -0.113084 0.005395 6C 2dyz -0.065055 -0.077775 0.101938 -0.127500 0.151693 0.070566 6C 2dx2y2 0.307764 -0.077715 0.178282 0.053619 0.095985 -0.047163 6C 2dxy 0.084433 0.122361 -0.276112 -0.177422 0.006609 0.037323 6C 1f0 0.004104 0.006908 -0.010281 -0.005859 -0.004121 -0.002305 6C 1f+1 0.024785 -0.000753 0.014298 0.010609 0.000444 -0.006015 6C 1f-1 -0.001841 -0.000956 -0.010131 -0.002036 -0.005229 0.004125 6C 1f+2 -0.009639 -0.008945 0.001184 -0.005234 0.007442 0.003234 6C 1f-2 -0.026049 -0.014042 0.019645 -0.006321 0.002279 -0.000974 6C 1f+3 0.034928 0.004086 0.011901 0.018061 0.003205 0.008241 6C 1f-3 -0.032198 -0.017524 -0.003987 -0.012106 -0.007955 -0.005271 7C 1s 0.000366 -0.001103 -0.004791 -0.002909 0.007553 -0.011881 7C 2s 0.002783 -0.001897 -0.011148 -0.005925 0.020310 -0.027509 7C 3s -0.190569 -0.060395 -0.044075 -0.005526 -0.206626 -0.007192 7C 4s 1.323306 0.514202 0.841986 -0.092186 0.358139 0.903738 7C 5s -2.120127 -0.727165 -0.134386 -0.657455 1.456229 0.344540 7C 1pz 0.051031 0.010840 -0.036442 -0.012495 0.021724 -0.063886 7C 1px 0.001263 -0.012991 0.078608 0.028169 0.003261 -0.001504 7C 1py 0.000943 -0.013570 0.002130 -0.030717 0.037263 -0.024152 7C 2pz -0.031040 0.255619 -0.277063 0.126332 0.252468 -0.377420 7C 2px 0.287091 -0.806791 0.217603 0.187446 0.121338 0.407309 7C 2py 0.031417 -0.158564 -0.081043 -0.040915 0.186409 0.131354 7C 3pz -2.265462 -0.746266 -0.008005 0.135672 -1.383187 0.780551 7C 3px -0.752963 -0.043527 1.958959 0.618917 -0.816258 1.046933 7C 3py -0.787201 0.020328 0.864953 0.090060 -0.573292 1.002083 7C 1dz2 0.001196 -0.003085 0.001232 0.009640 -0.002664 0.013069 7C 1dxz -0.004302 0.013080 -0.019266 0.001275 -0.000683 -0.009078 7C 1dyz 0.006695 0.001529 0.005332 -0.010254 -0.007906 -0.007767 7C 1dx2y2 -0.002929 0.007574 -0.003239 0.007263 -0.000739 0.011389 7C 1dxy -0.000414 0.002192 0.000099 -0.000404 -0.002838 -0.001107 7C 2dz2 0.168145 -0.180404 -0.078144 0.001853 0.096710 -0.004332 7C 2dxz -0.107358 0.254117 0.081384 0.020328 -0.077906 -0.191205 7C 2dyz 0.010176 0.041561 -0.081389 0.132223 0.189391 0.013735 7C 2dx2y2 0.170826 0.069738 0.092404 -0.084811 -0.011765 -0.054222 7C 2dxy -0.005582 0.161954 0.224382 -0.000688 0.081173 0.018875 7C 1f0 0.010367 -0.000189 0.001318 0.000299 0.007505 -0.002091 7C 1f+1 0.016159 0.004420 0.014674 -0.002779 0.015556 0.007009 7C 1f-1 0.006433 0.014778 0.004897 0.002169 0.011432 0.000293 7C 1f+2 -0.020702 0.010201 0.000285 -0.000156 -0.013657 -0.014405 7C 1f-2 0.005385 -0.012686 0.000675 0.008402 0.004514 0.006626 7C 1f+3 -0.003047 0.008373 0.009452 -0.004118 -0.001819 -0.008591 7C 1f-3 0.002559 0.021100 0.011091 0.004345 0.006718 0.003492 8C 1s -0.003694 -0.002064 0.000773 0.000905 -0.000409 -0.003631 8C 2s -0.014097 -0.006893 0.001459 -0.000794 -0.000695 -0.009806 8C 3s 0.134958 0.065333 0.003354 0.137804 -0.044102 0.052451 8C 4s -0.637918 -0.313698 -0.015802 -0.733138 0.386862 -0.134784 8C 5s 1.209139 1.037122 1.112364 1.793451 -0.278787 1.415266 8C 1pz -0.023954 0.000927 0.021243 -0.032969 -0.011094 -0.044352 8C 1px -0.001557 -0.048396 -0.045563 -0.034118 -0.008566 -0.001036 8C 1py 0.021690 -0.005307 0.013497 0.029631 0.005619 -0.014609 8C 2pz -0.062138 0.085201 0.149796 0.040912 -0.081501 -0.126672 8C 2px 0.071678 -0.129506 -0.337451 -0.088530 -0.092822 0.097779 8C 2py -0.261286 -0.129016 0.003860 -0.379022 0.144255 -0.083319 8C 3pz -0.862617 -0.351663 -0.021859 -0.631214 0.085357 -0.370541 8C 3px -0.248377 0.005034 -0.460229 -0.668491 0.114779 -0.001028 8C 3py -0.283991 0.092433 0.269348 -0.185570 0.130751 0.370792 8C 1dz2 0.001455 -0.001258 -0.001765 -0.001089 0.000069 0.001606 8C 1dxz -0.003379 0.003337 0.002198 -0.004040 0.000272 0.000728 8C 1dyz -0.000492 0.001490 -0.001022 -0.001839 -0.001442 -0.001429 8C 1dx2y2 0.002884 0.004545 -0.002564 0.004898 -0.000890 0.001147 8C 1dxy 0.001397 -0.002361 0.003610 0.004504 -0.000721 0.001401 8C 2dz2 0.012611 0.206928 0.183599 0.171054 -0.063058 -0.139500 8C 2dxz 0.141362 -0.271942 -0.217396 0.062941 -0.079679 0.135511 8C 2dyz 0.198230 -0.030872 -0.085430 0.243770 -0.022429 0.243912 8C 2dx2y2 -0.054586 -0.273323 -0.052169 -0.092618 -0.051020 -0.136453 8C 2dxy 0.053932 0.210718 -0.064385 -0.055470 0.017002 -0.014845 8C 1f0 -0.001007 0.009081 0.004672 -0.002058 0.003593 0.001511 8C 1f+1 0.001987 -0.004030 -0.006116 0.005732 -0.001360 0.014148 8C 1f-1 -0.002348 -0.003897 -0.000918 -0.005121 -0.005715 -0.011882 8C 1f+2 0.001041 0.007143 -0.000955 -0.009263 0.004435 0.002586 8C 1f-2 -0.002027 -0.007952 0.007069 -0.005759 0.001668 -0.013281 8C 1f+3 -0.004993 0.020640 0.009004 0.007116 -0.002903 -0.004989 8C 1f-3 -0.005713 0.013002 0.002723 -0.007295 0.004466 -0.002956 9C 1s -0.001520 -0.000868 -0.001154 -0.000500 0.000747 -0.000393 9C 2s -0.006846 -0.003417 -0.004224 -0.002501 -0.001435 -0.000992 9C 3s 0.110879 0.040032 0.030583 0.064838 0.148528 -0.019292 9C 4s -0.521134 -0.218513 -0.185366 -0.485311 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-0.000367 33O 1f+2 -0.003057 0.002688 -0.000124 -0.000047 -0.002016 -0.000358 33O 1f-2 0.000780 -0.000755 0.000986 -0.001021 -0.001518 0.000557 33O 1f+3 -0.001659 0.001069 -0.001713 -0.000433 -0.002060 -0.000755 33O 1f-3 0.002088 -0.000001 0.001293 -0.000584 0.000737 -0.000641 34O 1s -0.004822 -0.004639 0.004221 -0.008888 0.002129 -0.000938 34O 2s -0.012226 -0.010587 0.008651 -0.019583 0.004897 -0.002173 34O 3s 0.042507 0.002129 0.024706 0.000221 0.000870 0.004313 34O 4s 0.029958 0.272280 -0.220803 0.344631 -0.049403 -0.000945 34O 5s -1.443129 -1.693226 -0.932981 -1.254462 -0.670451 -0.358491 34O 1pz 0.033884 -0.011359 -0.029063 0.025488 0.057508 -0.015404 34O 1px 0.064904 -0.031328 0.030959 0.008431 0.043572 -0.011282 34O 1py 0.026271 -0.056254 -0.033746 -0.042156 0.044670 -0.040738 34O 2pz 0.152842 0.049888 -0.104680 0.052543 0.120606 -0.064598 34O 2px -0.038172 -0.076288 -0.070020 -0.113688 0.041578 -0.059346 34O 2py 0.105971 -0.249258 -0.027938 -0.030482 0.126960 -0.105669 34O 3pz -0.683091 -0.706659 0.366746 0.089840 -0.510189 0.445802 34O 3px -1.596128 -0.634881 -1.314431 0.230414 -0.969384 0.296852 34O 3py 0.275753 1.466174 0.078658 -0.322319 -0.217963 0.467873 34O 1dz2 -0.006953 -0.003774 -0.004907 0.000590 -0.003854 0.003025 34O 1dxz 0.000669 0.005237 -0.002172 -0.000044 0.002216 -0.001182 34O 1dyz 0.002091 0.002917 0.000274 -0.001564 0.000769 0.001487 34O 1dx2y2 0.010988 0.005505 0.007654 -0.002078 0.005131 -0.002295 34O 1dxy -0.004772 -0.005469 0.000451 -0.000137 -0.000264 -0.001239 34O 2dz2 0.030022 0.021061 0.067307 0.021121 0.031397 -0.031595 34O 2dxz 0.002799 -0.005193 0.013347 -0.014771 -0.002596 -0.016476 34O 2dyz 0.021371 0.035455 -0.021041 -0.011453 0.003252 0.025533 34O 2dx2y2 -0.061283 0.012327 -0.038008 -0.017219 -0.012916 -0.030076 34O 2dxy 0.025753 0.017028 0.025572 0.033050 0.002754 0.002220 34O 1f0 -0.000135 0.002348 -0.000925 -0.000033 0.000238 0.002490 34O 1f+1 0.002178 0.002865 0.002687 0.002198 0.000860 0.000935 34O 1f-1 -0.000014 -0.000063 -0.000306 0.000404 -0.000735 -0.001391 34O 1f+2 0.001054 0.000685 0.000262 0.002138 -0.000935 -0.001442 34O 1f-2 0.000184 0.001594 -0.000293 -0.001607 0.000642 0.000084 34O 1f+3 0.002675 -0.000015 0.002958 0.003093 0.000437 0.000080 34O 1f-3 -0.002625 0.000305 -0.001161 -0.000527 -0.000111 -0.000389 35O 1s -0.001842 0.002244 -0.000972 -0.002910 -0.011541 0.003594 35O 2s -0.003040 0.004202 -0.003263 -0.006167 -0.025159 0.008110 35O 3s -0.017014 0.026718 0.031142 -0.007013 -0.010134 -0.000480 35O 4s 0.184538 -0.164092 -0.207378 0.129515 0.509328 -0.153057 35O 5s -1.011350 -0.965420 0.878115 0.087485 -1.537323 0.888685 35O 1pz 0.035631 0.032803 -0.061507 0.042242 0.060411 -0.055385 35O 1px -0.025820 0.045858 0.032677 -0.001690 -0.046662 -0.025859 35O 1py 0.017418 -0.014278 0.045048 -0.049458 0.028028 0.040299 35O 2pz 0.064236 0.038342 -0.243166 0.091478 0.151855 -0.152811 35O 2px -0.069472 -0.030027 -0.014522 -0.000727 -0.167291 -0.039761 35O 2py 0.049903 -0.122688 0.024299 -0.110042 0.060455 0.165379 35O 3pz -0.112992 -0.002851 0.973693 -0.087812 -0.442740 0.525007 35O 3px 0.080030 -1.202165 -0.193914 0.401017 0.504469 0.639086 35O 3py -0.248707 -0.330318 0.162377 0.658592 -0.114669 -0.479765 35O 1dz2 0.000192 -0.004456 0.000334 0.000865 0.001990 0.001857 35O 1dxz 0.000072 -0.000569 -0.003388 0.000154 0.002805 0.001095 35O 1dyz -0.000883 -0.000915 -0.000066 0.001357 0.002435 -0.000399 35O 1dx2y2 -0.003087 0.006027 0.002391 -0.000434 -0.001770 -0.000615 35O 1dxy 0.001028 0.005700 -0.001390 -0.002401 -0.001112 0.000010 35O 2dz2 0.023018 0.005386 0.055727 0.012505 0.003807 -0.020434 35O 2dxz -0.002957 -0.024116 0.010440 -0.000151 -0.024868 0.013481 35O 2dyz -0.033873 0.012941 0.009519 0.005008 -0.007999 0.007687 35O 2dx2y2 0.006006 -0.055014 0.003967 0.011141 0.000216 -0.008593 35O 2dxy -0.016881 -0.051698 -0.007260 0.015560 -0.017293 0.015474 35O 1f0 -0.000830 0.000516 0.000040 0.000601 -0.000211 0.001506 35O 1f+1 0.001304 0.001938 0.000889 0.000577 0.002771 -0.000774 35O 1f-1 -0.000558 0.001032 0.002381 -0.000730 -0.001471 -0.000346 35O 1f+2 0.000106 -0.000451 -0.001431 -0.000037 -0.000139 -0.000030 35O 1f-2 0.000848 -0.000075 0.000152 0.000327 0.000459 0.000003 35O 1f+3 -0.001365 0.001308 -0.000072 0.000148 0.001529 0.001267 35O 1f-3 0.001216 0.003167 0.000072 -0.000881 0.001965 -0.003289 228 229 230 231 232 233 0.78178 0.78757 0.78871 0.79671 0.81338 0.81462 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.002680 0.000305 -0.000435 -0.000662 -0.000017 0.001467 0Cu 2s 0.020005 -0.000841 0.000292 0.005753 0.000770 -0.005572 0Cu 3s -0.001655 0.002648 -0.005318 0.000970 0.001078 0.010101 0Cu 4s -0.181985 0.003137 0.007175 -0.055466 -0.009166 0.033116 0Cu 5s 1.198108 0.025867 0.050272 0.379553 0.002941 -0.419695 0Cu 6s 0.299043 0.002962 0.001425 0.055635 -0.094629 0.339372 0Cu 1pz -0.003945 0.001086 0.001354 0.005026 0.001673 -0.001001 0Cu 1px 0.018020 -0.002268 0.000530 0.009761 0.000888 0.001655 0Cu 1py -0.004266 -0.000265 -0.000590 -0.001104 -0.000942 -0.007422 0Cu 2pz 0.013000 -0.003009 -0.003883 -0.014750 -0.004780 0.003765 0Cu 2px -0.053203 0.006566 -0.001579 -0.029182 -0.002547 -0.004066 0Cu 2py 0.012010 0.000761 0.001765 0.003655 0.003078 0.020552 0Cu 3pz -0.014606 -0.004335 -0.002425 -0.005748 -0.003893 -0.008465 0Cu 3px -0.012040 0.002811 -0.000744 -0.002446 -0.001531 -0.010764 0Cu 3py 0.009486 0.000416 0.000802 -0.004674 -0.004370 0.026184 0Cu 1dz2 -0.062675 0.042543 0.041816 0.005412 -0.045572 -0.001172 0Cu 1dxz -0.008108 0.029609 0.020219 0.015032 -0.032493 -0.012148 0Cu 1dyz 0.036908 -0.027002 -0.027582 -0.006346 0.012434 0.011145 0Cu 1dx2y2 -0.029832 0.033970 0.038039 0.008546 -0.062932 0.006990 0Cu 1dxy -0.022049 0.004767 0.002277 0.004185 0.031740 -0.039008 0Cu 2dz2 -0.049284 0.043472 0.043864 -0.002643 -0.046591 -0.004596 0Cu 2dxz 0.004123 0.028772 0.020123 0.020508 -0.029269 -0.015747 0Cu 2dyz 0.041523 -0.024586 -0.028101 -0.031661 -0.001545 0.005041 0Cu 2dx2y2 -0.022912 0.035007 0.035654 0.006932 -0.059462 0.012485 0Cu 2dxy -0.017553 0.004784 0.001195 -0.002421 0.026451 -0.053720 0Cu 3dz2 0.212133 -0.206732 -0.205740 0.125315 0.241888 0.055432 0Cu 3dxz -0.015939 -0.134284 -0.095687 -0.108753 0.127899 0.065404 0Cu 3dyz -0.285642 0.079036 0.117680 0.390977 0.086086 0.047998 0Cu 3dx2y2 0.036326 -0.164140 -0.154237 -0.012364 0.278238 -0.064477 0Cu 3dxy 0.040386 -0.032489 -0.002090 0.097890 -0.103518 0.338627 0Cu 4pz 0.283948 0.237017 0.088598 0.284879 0.124768 0.025006 0Cu 4px 0.713896 -0.061981 0.021070 0.291151 -0.003152 0.263433 0Cu 4py -0.054591 -0.008712 -0.101473 0.157183 0.360780 -0.881868 0Cu 4dz2 -0.228191 0.273362 0.073564 1.017897 0.326449 0.013721 0Cu 4dxz 1.360968 -0.117329 -0.035613 0.073564 0.157476 0.382934 0Cu 4dyz 0.081415 0.799683 1.071938 3.161310 0.033782 0.334093 0Cu 4dx2y2 -1.874870 0.005233 0.081090 -0.715653 0.365778 0.193268 0Cu 4dxy -1.601087 0.416957 0.392323 0.715953 0.188651 -0.651868 0Cu 1f0 -0.000565 -0.000527 -0.000539 0.001352 -0.000856 -0.001035 0Cu 1f+1 -0.000309 0.000645 0.000644 -0.000481 0.000212 -0.000782 0Cu 1f-1 0.000039 -0.000232 -0.000507 0.001258 -0.000547 -0.000727 0Cu 1f+2 0.000310 -0.000213 -0.000470 0.000719 -0.000506 -0.000555 0Cu 1f-2 0.001247 0.000626 0.000980 -0.002145 0.001929 0.000291 0Cu 1f+3 0.000992 -0.000233 -0.000471 0.001044 -0.000284 -0.000442 0Cu 1f-3 -0.000189 -0.000416 -0.001028 0.001088 -0.000189 0.000282 1Cu 1s 0.002596 0.000374 -0.000652 0.000599 0.000908 -0.001066 1Cu 2s -0.019533 -0.000914 0.002558 -0.005541 -0.003169 0.004180 1Cu 3s 0.001343 0.003444 -0.004352 -0.001450 0.006732 -0.007117 1Cu 4s 0.178951 0.002349 -0.015905 0.054707 0.017364 -0.025806 1Cu 5s -1.163100 0.014777 0.182769 -0.307875 -0.282862 0.285653 1Cu 6s -0.302748 0.011329 0.049372 -0.060290 0.092443 -0.347998 1Cu 1pz -0.003779 -0.002375 -0.001920 0.003605 -0.001383 -0.001869 1Cu 1px 0.017578 0.000733 -0.004173 0.009668 -0.000705 0.001565 1Cu 1py -0.004518 0.000398 0.001343 -0.000830 0.004905 -0.005481 1Cu 2pz 0.012480 0.006926 0.005450 -0.010731 0.003420 0.006116 1Cu 2px -0.051980 -0.001993 0.012396 -0.028870 0.001516 -0.003993 1Cu 2py 0.012859 -0.001237 -0.003991 0.002845 -0.014116 0.014984 1Cu 3pz -0.014246 0.004141 0.004531 -0.002466 0.009767 -0.004839 1Cu 3px -0.011204 -0.002415 0.002577 -0.002960 0.007335 -0.008513 1Cu 3py 0.009225 0.000616 -0.001375 -0.004658 -0.009511 0.023024 1Cu 1dz2 0.061239 0.045184 0.035918 0.018898 -0.036673 -0.023863 1Cu 1dxz 0.005650 0.030591 0.020890 -0.000521 -0.030339 -0.002844 1Cu 1dyz -0.035761 -0.028123 -0.023359 -0.009968 0.017439 -0.003713 1Cu 1dx2y2 0.029517 0.035166 0.035851 0.013665 -0.045405 -0.036187 1Cu 1dxy 0.022399 0.005830 0.000166 -0.002594 0.006066 0.049965 1Cu 2dz2 0.047397 0.042200 0.036729 0.027507 -0.040230 -0.020643 1Cu 2dxz -0.006240 0.030057 0.022861 -0.005402 -0.029232 0.001781 1Cu 2dyz -0.040732 -0.034620 -0.029813 0.014845 0.004001 -0.005194 1Cu 2dx2y2 0.022356 0.035292 0.033590 0.014504 -0.039213 -0.039211 1Cu 2dxy 0.017597 0.002956 -0.002640 0.003585 -0.006182 0.058966 1Cu 3dz2 -0.204568 -0.163813 -0.146297 -0.237652 0.222899 0.076948 1Cu 3dxz 0.025120 -0.145509 -0.112351 0.034212 0.122355 -0.008146 1Cu 3dyz 0.285960 0.218257 0.182406 -0.309435 0.070062 0.000135 1Cu 3dx2y2 -0.032931 -0.154463 -0.146207 -0.082536 0.182066 0.193363 1Cu 3dxy -0.041435 0.010691 0.037625 -0.099084 0.086850 -0.342396 1Cu 4pz 0.275626 -0.267608 -0.159280 0.148066 -0.179896 -0.072375 1Cu 4px 0.698999 0.021226 -0.155551 0.299335 -0.135333 0.229924 1Cu 4py -0.080148 -0.017440 0.101713 0.161413 0.177251 -0.878958 1Cu 4dz2 0.168739 0.564513 0.261937 -0.856422 0.207536 0.263105 1Cu 4dxz -1.361011 -0.188859 0.113030 -0.122584 0.377208 -0.239596 1Cu 4dyz -0.193413 1.596670 1.692217 -2.446982 0.021321 -0.047431 1Cu 4dx2y2 1.838827 -0.056459 -0.229203 0.626394 0.483484 0.058651 1Cu 4dxy 1.590510 0.664201 0.339808 -0.461885 -0.192205 0.734364 1Cu 1f0 -0.000523 0.000085 0.000297 0.001462 0.001421 -0.000431 1Cu 1f+1 -0.000330 -0.000474 -0.000471 -0.000711 0.000271 -0.000799 1Cu 1f-1 0.000132 -0.000106 0.000252 0.001252 0.000912 -0.000350 1Cu 1f+2 0.000412 0.000027 0.000294 0.000782 0.000819 -0.000196 1Cu 1f-2 0.001016 0.000096 -0.000622 -0.002234 -0.001962 -0.000623 1Cu 1f+3 0.001036 0.000017 0.000157 0.001142 0.000543 -0.000237 1Cu 1f-3 0.000041 0.000017 0.000758 0.001332 0.000183 0.000220 2C 1s -0.001648 0.004145 0.003404 -0.001314 0.001219 0.004707 2C 2s -0.005287 0.010675 0.009042 -0.003521 0.003686 0.012086 2C 3s 0.017855 -0.017248 -0.016696 -0.016530 -0.004835 0.047095 2C 4s -0.037574 -0.000523 -0.153289 0.129578 -0.205466 -0.701828 2C 5s 1.956506 -7.302508 -5.679361 0.861664 -1.368820 -3.416653 2C 1pz 0.017135 -0.048158 -0.035616 0.001666 -0.036342 -0.032036 2C 1px -0.000234 0.002895 0.008126 -0.020642 0.021897 0.025102 2C 1py 0.020306 -0.017818 -0.055276 0.001948 -0.010588 -0.047741 2C 2pz 0.035584 -0.208900 -0.134353 0.039427 -0.103821 -0.316523 2C 2px 0.037500 -0.004541 0.083032 0.063947 0.187567 0.183687 2C 2py 0.059798 -0.133802 -0.384020 0.081313 -0.070504 -0.510961 2C 3pz 0.246839 -1.202646 -1.376054 -0.141568 -0.464068 -1.291606 2C 3px -0.114925 -0.248229 -0.309050 1.260778 0.146146 0.183901 2C 3py 0.613279 -1.784599 -0.786549 0.320389 -0.397166 -0.176808 2C 1dz2 -0.000867 -0.000594 -0.007617 0.001395 0.001583 -0.004222 2C 1dxz -0.003117 0.001981 -0.003083 -0.000935 0.002033 -0.003277 2C 1dyz 0.003277 -0.004761 0.000911 0.001416 -0.003671 -0.002152 2C 1dx2y2 0.001029 0.000085 -0.005090 -0.000648 0.001642 -0.000427 2C 1dxy -0.001973 -0.000967 -0.001047 -0.000850 -0.001222 -0.001064 2C 2dz2 -0.038351 0.211627 -0.167171 -0.147093 -0.106814 -0.466664 2C 2dxz -0.022049 -0.093885 -0.164119 0.315667 -0.111219 -0.140204 2C 2dyz 0.015373 -0.177913 0.007234 0.030381 0.163979 0.226267 2C 2dx2y2 -0.145029 0.347914 0.038623 0.121545 0.092372 -0.018552 2C 2dxy -0.077598 0.018862 -0.031530 0.089036 -0.173726 -0.068028 2C 1f0 0.002591 0.011208 0.002749 -0.004510 0.003745 -0.004970 2C 1f+1 0.001131 -0.004393 -0.000611 0.007011 -0.007540 0.002127 2C 1f-1 0.001630 -0.003902 -0.007496 0.002045 -0.006349 -0.020121 2C 1f+2 -0.001848 0.008772 0.001202 0.002814 -0.008661 -0.005522 2C 1f-2 0.004112 -0.001976 -0.002965 0.011355 -0.003911 -0.008236 2C 1f+3 0.000845 -0.000856 -0.002661 0.000382 0.005074 0.001444 2C 1f-3 0.001733 -0.004083 0.002927 -0.002713 0.004960 0.007077 3C 1s -0.000367 -0.002677 -0.004490 -0.001386 -0.000865 -0.006145 3C 2s 0.000660 -0.007065 -0.011656 -0.003054 -0.003426 -0.015818 3C 3s -0.080285 0.012820 0.024679 -0.006313 0.032268 -0.031888 3C 4s 0.570048 0.136366 -0.006326 0.083896 0.088397 0.483112 3C 5s -1.032885 4.263743 7.864446 1.644084 1.089663 5.465088 3C 1pz -0.024263 0.043983 0.030596 -0.008486 0.030062 0.037169 3C 1px 0.027766 0.014115 0.020164 0.032798 0.003245 0.032405 3C 1py 0.016267 -0.025001 -0.047058 0.004510 -0.029739 -0.022431 3C 2pz 0.038978 0.331444 0.180950 0.081220 0.184094 0.267200 3C 2px 0.253943 0.107310 0.118023 0.069676 0.107366 0.226034 3C 2py -0.161299 -0.063777 -0.190610 -0.050637 0.071630 -0.344684 3C 3pz -0.532187 0.353018 1.685175 0.331478 -0.038845 1.199526 3C 3px 0.556752 0.479519 0.895459 -0.803157 0.287839 0.707099 3C 3py -0.010882 -1.058319 -1.302315 -0.660629 -0.462210 -1.133479 3C 1dz2 -0.000067 -0.007651 -0.000850 -0.002337 -0.001725 0.001217 3C 1dxz 0.000258 -0.003343 0.000404 -0.001001 -0.000974 0.002464 3C 1dyz -0.002273 0.002491 -0.004563 0.000798 -0.000929 -0.006188 3C 1dx2y2 -0.006095 -0.005167 0.001185 -0.002955 -0.000530 -0.000344 3C 1dxy 0.002085 -0.001703 -0.001818 -0.000691 -0.000590 -0.004167 3C 2dz2 -0.053984 -0.100909 0.325134 -0.051343 -0.234396 0.235912 3C 2dxz -0.083289 -0.002099 0.275577 -0.103547 -0.101388 0.132510 3C 2dyz 0.044293 0.027670 -0.111262 -0.126504 0.158867 -0.090004 3C 2dx2y2 0.055355 -0.141508 -0.063019 -0.163627 -0.217834 -0.148636 3C 2dxy -0.262659 -0.071959 -0.036964 0.214379 0.009063 -0.047109 3C 1f0 -0.002784 -0.003345 -0.002272 -0.003608 -0.003581 -0.010805 3C 1f+1 0.000474 -0.001927 0.003079 0.001553 -0.006843 0.002872 3C 1f-1 0.003927 -0.003597 -0.008722 -0.003035 0.007049 0.000239 3C 1f+2 -0.000204 -0.003555 -0.003238 -0.004355 -0.000938 -0.012869 3C 1f-2 -0.008370 -0.002586 -0.006958 0.001575 0.002646 -0.006239 3C 1f+3 0.007937 0.001962 0.000409 -0.006521 0.002856 0.003488 3C 1f-3 0.005528 0.001019 -0.000163 -0.005519 0.003367 -0.005359 4C 1s 0.003286 -0.012588 -0.010387 0.004966 -0.011280 -0.019530 4C 2s 0.007273 -0.028930 -0.022790 0.011529 -0.025964 -0.044728 4C 3s -0.054408 0.091030 0.106660 0.009855 0.072768 0.086642 4C 4s 0.591928 -0.345673 -0.481902 -0.309107 0.112862 0.093925 4C 5s -0.501197 1.048941 -0.760693 -1.290620 -0.707664 0.792601 4C 1pz -0.002726 0.036883 0.025752 0.026869 0.044156 0.097911 4C 1px 0.047247 0.033899 0.013447 -0.087412 0.022726 0.009315 4C 1py -0.032858 0.017364 0.053910 -0.028312 0.029184 -0.033127 4C 2pz 0.035262 -0.097153 -0.217511 0.241912 0.041449 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0.001325 -0.020153 0.007214 30O 4s -0.182350 0.060946 0.195597 -0.057135 0.454563 -0.028773 30O 5s -0.025342 -1.828354 -1.765864 1.264831 -2.233744 -0.421010 30O 1pz -0.009737 -0.051729 0.026406 -0.005177 -0.057573 -0.013190 30O 1px -0.019798 0.002631 0.018216 0.003362 -0.041770 0.069020 30O 1py -0.006140 0.008618 0.086328 -0.028561 0.030623 0.058790 30O 2pz -0.079944 -0.032910 0.111898 0.022227 -0.096472 0.010901 30O 2px -0.054161 -0.040723 0.036053 0.078341 -0.174906 0.159663 30O 2py 0.097203 -0.035940 0.121908 -0.119452 0.005516 0.052186 30O 3pz 0.979564 0.433459 -0.207245 -0.874149 0.593808 0.200619 30O 3px 0.186421 -0.943181 -0.897044 0.226850 0.268972 -0.868991 30O 3py -1.222788 -0.653778 -0.513746 1.397957 -0.131923 -0.270213 30O 1dz2 0.001425 -0.000693 -0.000403 -0.000186 0.001148 -0.001158 30O 1dxz -0.001102 -0.000047 0.001667 0.007163 -0.000386 -0.000636 30O 1dyz 0.000900 -0.001323 -0.000009 0.003169 0.001590 0.001931 30O 1dx2y2 -0.001433 0.002382 0.001869 -0.001303 -0.003517 -0.000663 30O 1dxy 0.002564 0.004590 0.002434 -0.008424 -0.000748 0.003267 30O 2dz2 0.025512 0.026758 0.031518 -0.011400 -0.012324 0.015892 30O 2dxz 0.018528 0.044251 0.025574 0.005321 0.012423 0.020724 30O 2dyz 0.015569 0.019125 0.017261 -0.017309 0.027158 0.033525 30O 2dx2y2 0.006766 0.016658 0.019975 0.014509 -0.005275 0.009580 30O 2dxy 0.022435 -0.017435 -0.022914 0.009414 -0.013965 -0.010394 30O 1f0 -0.001275 -0.002528 -0.000785 0.002670 -0.002557 -0.000000 30O 1f+1 0.000768 0.000515 0.001603 -0.000230 -0.002210 0.001519 30O 1f-1 -0.001446 0.000611 -0.001092 0.000703 0.000234 -0.000237 30O 1f+2 -0.000455 0.000265 -0.001187 0.001781 -0.000821 -0.001419 30O 1f-2 0.001575 0.001139 -0.000276 0.000578 0.002161 0.001123 30O 1f+3 0.000481 -0.001588 -0.001175 -0.001772 -0.000360 -0.001992 30O 1f-3 -0.000043 0.000487 0.001623 -0.000029 0.001005 0.000339 31O 1s -0.001886 -0.000901 -0.001410 0.001303 -0.008067 -0.004557 31O 2s -0.002784 -0.001702 -0.002214 0.003087 -0.017205 -0.009124 31O 3s -0.025799 0.000722 -0.016882 -0.002139 -0.014111 -0.016060 31O 4s 0.177922 0.047319 0.164094 0.088821 0.397881 0.265774 31O 5s 0.085971 -1.311620 -1.419614 -1.998302 -2.277441 -1.023221 31O 1pz -0.018810 0.052948 -0.024649 -0.002586 0.057183 0.020616 31O 1px -0.019251 -0.007209 -0.019576 -0.002861 -0.002125 0.074292 31O 1py -0.014257 0.002203 -0.078481 -0.049587 -0.060952 0.028454 31O 2pz -0.098837 0.024521 -0.110423 -0.015293 0.081259 0.051105 31O 2px -0.059680 0.006823 -0.054362 0.074614 0.067146 0.219008 31O 2py 0.074697 0.087177 -0.098538 -0.137790 -0.042111 0.038746 31O 3pz 1.062429 -0.114119 0.317801 -0.827642 -0.650033 -0.139041 31O 3px 0.159182 0.869333 0.835379 0.705794 0.229820 -0.703830 31O 3py -1.218965 0.078972 0.278398 1.682288 0.344088 -0.048098 31O 1dz2 -0.001435 -0.000692 -0.000536 -0.000482 0.000550 0.000963 31O 1dxz 0.001312 0.001851 0.002979 -0.006255 -0.000985 0.000632 31O 1dyz -0.000673 -0.000508 0.000773 -0.003733 0.002278 -0.000773 31O 1dx2y2 0.001380 0.002154 0.001308 0.002407 -0.003597 -0.001040 31O 1dxy -0.002776 0.001550 0.000782 0.010264 0.001803 -0.002176 31O 2dz2 -0.023716 0.018893 0.029451 0.029135 -0.002409 -0.016966 31O 2dxz -0.018693 0.041835 0.027220 0.017129 0.019678 -0.006768 31O 2dyz -0.016930 0.012306 0.015093 0.021621 0.044441 -0.009927 31O 2dx2y2 -0.004928 0.018091 0.022196 -0.001654 -0.000068 -0.010112 31O 2dxy -0.021986 -0.016790 -0.019362 -0.018614 -0.016884 -0.001285 31O 1f0 -0.001447 0.001434 0.000210 0.003326 0.002364 0.001527 31O 1f+1 0.000663 -0.000293 -0.001597 -0.000925 0.001143 0.002149 31O 1f-1 -0.001322 -0.000892 0.000989 0.000616 -0.000014 -0.000434 31O 1f+2 -0.000349 -0.000904 0.000856 0.001841 0.001743 -0.000640 31O 1f-2 0.001689 -0.001202 -0.000031 0.000293 -0.002337 -0.000345 31O 1f+3 0.000415 0.002051 0.001484 -0.000761 0.001266 -0.001228 31O 1f-3 -0.000092 -0.000421 -0.001582 -0.000544 -0.000790 -0.000500 32O 1s -0.000108 0.000856 0.000750 0.000147 0.000973 -0.004045 32O 2s -0.000698 0.001566 0.001760 0.000093 0.001923 -0.008642 32O 3s 0.003406 0.006134 -0.000281 0.002985 0.004056 -0.005542 32O 4s -0.083078 -0.064877 -0.010328 -0.050104 -0.069385 0.190744 32O 5s 0.103240 0.160160 -0.013359 0.096317 0.204540 -0.456368 32O 1pz 0.000783 -0.001089 -0.005227 0.008788 0.006130 0.012079 32O 1px -0.039322 -0.001703 0.006089 -0.003736 0.000687 -0.005413 32O 1py -0.048285 -0.002835 0.005727 -0.020154 -0.007161 0.000498 32O 2pz 0.036356 0.021671 -0.001804 0.021877 0.016259 0.028181 32O 2px -0.130287 -0.006290 0.019318 -0.024052 0.001911 0.026341 32O 2py -0.130710 -0.005521 0.016582 -0.049155 0.010359 -0.016482 32O 3pz 0.001658 0.024378 0.162435 -0.169315 0.039890 -0.187999 32O 3px -0.187735 0.074206 0.129632 -0.205978 -0.035163 -0.147757 32O 3py 0.948938 0.046382 -0.172358 0.333830 -0.023050 0.146753 32O 1dz2 -0.004998 -0.000091 0.000844 -0.001372 0.000981 0.001237 32O 1dxz -0.002177 0.000265 0.000847 -0.002541 -0.001867 -0.000066 32O 1dyz -0.000448 0.000279 -0.000405 -0.000217 -0.000135 0.002141 32O 1dx2y2 0.000965 0.000406 0.000048 -0.001026 -0.000875 0.000953 32O 1dxy 0.002978 -0.000055 -0.000967 0.001779 0.001597 -0.001321 32O 2dz2 0.000791 -0.006086 -0.002420 0.008193 0.032073 -0.008443 32O 2dxz 0.011102 -0.000424 -0.012644 -0.001388 -0.022282 0.009612 32O 2dyz 0.009368 0.005569 0.005458 0.007250 -0.012530 -0.006612 32O 2dx2y2 -0.051614 -0.010529 -0.004116 -0.015808 -0.007055 0.010041 32O 2dxy -0.033191 -0.001564 0.003580 -0.008747 0.017040 0.030270 32O 1f0 0.001349 0.000736 0.000674 -0.000426 0.000055 -0.001074 32O 1f+1 -0.000206 0.000128 0.000420 -0.000258 0.001217 0.000651 32O 1f-1 0.001190 0.000711 0.000409 -0.000388 0.000985 -0.000761 32O 1f+2 -0.000978 -0.000273 -0.000285 -0.000445 -0.000720 0.001396 32O 1f-2 -0.000309 -0.001163 -0.001167 0.001128 -0.001488 -0.001617 32O 1f+3 0.000649 0.000611 0.000633 -0.000102 0.000461 0.000597 32O 1f-3 0.000336 0.000821 0.000899 -0.000491 0.000590 -0.001340 33O 1s 0.001663 0.002135 0.001111 0.001613 0.000915 0.001401 33O 2s 0.004717 0.004075 0.002000 0.004149 0.002215 0.001616 33O 3s -0.019467 0.013837 0.003772 -0.011138 -0.005631 0.028342 33O 4s 0.046626 -0.191940 -0.094388 -0.116078 -0.022568 -0.232386 33O 5s -0.184743 1.384252 1.661498 2.212923 1.277080 0.744218 33O 1pz -0.047345 -0.075517 -0.013455 -0.056544 -0.048988 0.010608 33O 1px -0.008923 -0.003047 0.029412 -0.031885 0.023255 -0.044556 33O 1py 0.002431 0.048134 -0.043505 -0.000797 -0.049636 -0.009645 33O 2pz -0.092934 -0.115100 0.055176 -0.181411 -0.015934 -0.019696 33O 2px -0.010196 -0.023308 0.013033 -0.153047 0.020788 -0.095965 33O 2py -0.025719 0.130402 -0.030921 -0.070563 -0.127364 -0.058839 33O 3pz 0.632891 0.489198 0.328330 2.474784 0.180996 0.116517 33O 3px 0.004664 -0.508810 -0.890879 -0.610799 -0.690066 0.145444 33O 3py 0.189211 -0.563284 -0.293987 0.724731 0.719489 0.437267 33O 1dz2 -0.002624 0.000077 0.001886 -0.002105 0.001512 -0.000006 33O 1dxz 0.000870 0.001278 0.002115 0.011533 -0.001357 -0.000190 33O 1dyz 0.000443 0.001131 0.000506 0.003178 0.000035 -0.001298 33O 1dx2y2 0.000683 0.001099 0.000681 -0.002525 -0.001895 -0.002693 33O 1dxy -0.000493 -0.001796 -0.001831 0.002745 0.005823 0.000468 33O 2dz2 -0.000706 0.041735 0.030500 0.023786 0.000549 -0.001797 33O 2dxz -0.025093 -0.010757 -0.024059 -0.029807 -0.039423 0.014249 33O 2dyz 0.025068 0.000173 0.008084 0.030473 0.040881 -0.024728 33O 2dx2y2 -0.004941 0.027789 0.034725 0.020128 0.004806 0.003158 33O 2dxy 0.008514 0.006603 -0.015898 0.014878 -0.010330 -0.000911 33O 1f0 0.000569 -0.001397 0.000529 -0.000211 0.000222 -0.001033 33O 1f+1 -0.000618 -0.002285 -0.001657 -0.002104 0.000838 0.000093 33O 1f-1 -0.001002 0.000138 -0.000341 0.003727 0.001693 0.001072 33O 1f+2 0.001533 -0.000551 0.001273 0.001019 0.001747 -0.000842 33O 1f-2 -0.000037 0.000643 0.000010 0.000015 -0.001818 0.001871 33O 1f+3 0.000194 -0.000136 0.001669 0.001997 0.001146 0.000580 33O 1f-3 0.000915 0.001540 -0.000539 0.000794 -0.002177 0.000641 34O 1s -0.003424 -0.002086 -0.001076 -0.000638 0.006160 0.000360 34O 2s -0.007165 -0.004097 -0.001830 -0.000984 0.013230 0.002278 34O 3s -0.010598 -0.006818 -0.010467 -0.010384 0.011964 -0.019484 34O 4s 0.225088 0.170446 0.153520 0.004950 -0.283927 0.086694 34O 5s -0.765224 -1.985895 -1.868223 1.111076 -0.316633 -0.412070 34O 1pz 0.060585 0.060086 -0.047048 -0.004390 0.019869 0.041997 34O 1px -0.058397 0.020167 0.025284 0.011688 0.049496 -0.036722 34O 1py -0.039121 0.004910 -0.075410 0.004683 -0.015806 0.021984 34O 2pz 0.170442 0.122747 -0.120912 -0.068110 0.033516 0.079998 34O 2px -0.077029 -0.027749 0.003799 0.060819 0.112545 -0.134034 34O 2py -0.214330 0.010956 -0.137894 0.079266 0.033692 0.093381 34O 3pz -1.022398 -0.047487 0.690993 0.415526 -0.082688 -0.016064 34O 3px -0.167525 -1.000739 -0.961108 0.970967 -0.834414 0.185780 34O 3py 1.195024 0.364089 0.482362 -0.955460 -0.240685 -0.409410 34O 1dz2 -0.001807 0.001262 0.001878 0.002898 -0.000567 -0.001598 34O 1dxz 0.002430 -0.000724 -0.002942 -0.000203 -0.001184 -0.001472 34O 1dyz -0.000062 0.000577 0.001241 -0.003029 0.002890 -0.002783 34O 1dx2y2 0.001195 0.003728 0.002389 -0.007387 -0.000442 -0.000924 34O 1dxy -0.003170 -0.002223 -0.001650 0.001801 0.002026 0.000202 34O 2dz2 0.029488 0.041428 0.044301 0.005464 0.016395 -0.020681 34O 2dxz 0.002389 -0.002037 0.012978 -0.004312 -0.018258 -0.016981 34O 2dyz 0.002758 0.006663 0.004911 -0.011291 0.028142 -0.020647 34O 2dx2y2 0.030922 -0.008273 -0.006915 0.019750 -0.028576 -0.018064 34O 2dxy -0.005241 0.016217 0.031919 -0.008286 0.027244 -0.003537 34O 1f0 -0.000019 -0.000126 -0.000393 -0.001985 -0.000025 0.000462 34O 1f+1 -0.000175 0.002607 0.000045 -0.002414 0.000734 0.001222 34O 1f-1 0.001425 0.000034 0.001138 0.000563 -0.000794 -0.000495 34O 1f+2 0.001936 0.000959 0.001671 -0.001274 0.000600 0.000313 34O 1f-2 0.001446 -0.000173 0.000930 -0.001836 0.000319 -0.001509 34O 1f+3 0.000444 -0.000377 0.000274 -0.000849 0.000148 0.001511 34O 1f-3 -0.000424 -0.001461 -0.002695 -0.000048 0.000373 0.001349 35O 1s 0.000767 0.000626 0.002066 0.001770 0.000462 -0.003191 35O 2s 0.001009 0.000758 0.003836 0.003792 0.000270 -0.007254 35O 3s 0.013275 0.010673 0.010431 0.004589 0.013633 -0.000853 35O 4s -0.159600 -0.133137 -0.183805 0.017062 -0.085633 0.154040 35O 5s 1.329692 1.598916 2.106711 -1.155620 1.163645 -0.993518 35O 1pz 0.021066 -0.051893 -0.013586 0.028741 -0.018899 0.010642 35O 1px -0.022282 -0.055577 -0.001326 -0.036470 -0.012742 0.018116 35O 1py -0.046985 0.024678 -0.053493 -0.003217 -0.050146 0.007614 35O 2pz 0.077728 -0.068933 -0.010964 0.201726 0.032091 0.054316 35O 2px 0.007661 -0.075275 0.057879 -0.090937 0.009233 0.018691 35O 2py -0.071320 0.091450 -0.049859 0.051581 -0.102955 -0.002702 35O 3pz -0.484931 0.067413 0.185157 -1.630353 -0.208207 -0.564194 35O 3px 0.375619 1.171891 1.008477 -0.932573 0.104825 -0.344566 35O 3py 0.575589 -0.061757 0.229334 -1.122018 0.217373 -0.073528 35O 1dz2 0.003356 0.003185 0.003450 -0.006064 -0.002735 -0.003213 35O 1dxz -0.000129 0.000102 -0.000805 0.003427 -0.002993 0.004194 35O 1dyz 0.001499 -0.000296 -0.001117 -0.000673 0.002167 -0.000151 35O 1dx2y2 -0.000564 -0.002786 -0.001410 0.006125 0.000482 -0.000104 35O 1dxy -0.005480 0.000749 0.001299 0.006692 0.003993 0.000385 35O 2dz2 0.010079 0.004505 0.004229 0.003838 -0.034671 -0.013997 35O 2dxz 0.005929 0.023966 0.019654 0.005981 -0.000754 -0.001035 35O 2dyz -0.007371 0.003446 0.006322 -0.009657 0.040127 -0.020411 35O 2dx2y2 0.017106 0.039271 0.025123 -0.016537 -0.015364 -0.003056 35O 2dxy 0.027891 0.025925 0.038968 0.000245 0.016361 -0.014047 35O 1f0 -0.000908 -0.002496 -0.001220 -0.000970 -0.000030 0.000188 35O 1f+1 -0.000173 -0.001729 -0.000254 0.000993 -0.000367 -0.000943 35O 1f-1 0.001431 0.000399 0.000906 -0.002295 0.000832 -0.000390 35O 1f+2 -0.000789 -0.000933 0.000753 0.002178 0.000737 0.000146 35O 1f-2 0.000589 0.001025 0.000280 -0.001340 0.001766 -0.001260 35O 1f+3 0.000776 -0.001693 -0.001092 0.000646 0.000616 -0.001191 35O 1f-3 -0.000042 0.000269 -0.002429 0.002184 -0.000792 0.001122 234 235 236 237 238 239 0.81942 0.82092 0.82589 0.82893 0.83896 0.86820 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000119 0.001554 0.002786 0.006928 -0.002346 0.002484 0Cu 2s 0.003859 -0.006781 -0.012232 -0.027684 0.005610 -0.007812 0Cu 3s 0.004990 0.009217 0.016402 0.045408 -0.021768 0.019896 0Cu 4s -0.045352 0.047384 0.086086 0.174091 -0.011217 0.035617 0Cu 5s 0.292225 -0.421822 -0.395703 -1.628388 0.547149 -0.020936 0Cu 6s 0.235831 -0.055319 -0.210345 0.829734 -0.109330 1.056833 0Cu 1pz -0.008327 -0.003657 0.006648 -0.001507 0.001830 -0.000554 0Cu 1px 0.007121 -0.004734 -0.007184 0.003738 -0.002446 0.009713 0Cu 1py 0.000350 -0.003362 -0.003386 0.007065 -0.011205 0.005623 0Cu 2pz 0.023208 0.010479 -0.019165 0.003783 -0.005376 0.000231 0Cu 2px -0.021406 0.013808 0.021381 -0.009476 0.007009 -0.028645 0Cu 2py -0.001757 0.009903 0.010154 -0.020658 0.032802 -0.016432 0Cu 3pz 0.026463 0.006857 -0.012258 0.007930 -0.001855 0.018251 0Cu 3px 0.001479 0.006262 0.004839 -0.018077 0.004095 -0.007721 0Cu 3py 0.007839 0.003993 0.001792 -0.008513 0.014602 -0.006371 0Cu 1dz2 0.003835 -0.050371 0.036353 0.006166 -0.017869 0.013331 0Cu 1dxz -0.048126 0.038157 -0.019521 0.012339 0.004053 0.031983 0Cu 1dyz -0.001278 0.005540 -0.013051 -0.007079 -0.021182 0.005292 0Cu 1dx2y2 -0.027958 0.008865 0.016387 0.003863 0.025090 0.031803 0Cu 1dxy -0.005808 0.003029 0.019792 0.009574 0.061890 -0.019171 0Cu 2dz2 0.014126 -0.039064 0.033474 0.000082 -0.007801 0.008751 0Cu 2dxz -0.055130 0.033619 -0.009171 0.004889 0.006316 0.027378 0Cu 2dyz -0.006876 0.013080 -0.010401 -0.005920 -0.011325 0.013396 0Cu 2dx2y2 -0.030111 0.003165 0.008794 0.010891 0.014558 0.036633 0Cu 2dxy -0.004468 0.005897 0.012229 0.016416 0.048213 -0.016988 0Cu 3dz2 -0.084199 0.133023 -0.180940 -0.020968 0.012882 -0.071829 0Cu 3dxz 0.306962 -0.162921 -0.019203 -0.037208 -0.028684 -0.111474 0Cu 3dyz 0.056102 -0.116480 0.033344 0.006218 0.007310 -0.145183 0Cu 3dx2y2 0.146502 0.020150 0.026034 -0.026951 -0.056453 -0.192014 0Cu 3dxy 0.033659 -0.034450 -0.018827 -0.086252 -0.205243 0.049827 0Cu 4pz -0.883860 0.098519 0.274271 -0.108802 0.201685 -0.564980 0Cu 4px 0.016687 -0.136252 -0.403528 0.369586 -0.181828 0.093442 0Cu 4py 0.043015 -0.219740 -0.095988 0.314990 -0.227796 0.413833 0Cu 4dz2 0.368756 0.920977 -0.595505 0.324597 -0.682159 0.677700 0Cu 4dxz -0.106611 -0.198328 0.827103 0.300596 0.259034 -0.594271 0Cu 4dyz 0.188326 1.919924 -1.619860 -0.209222 0.065602 0.703825 0Cu 4dx2y2 -1.052972 0.063916 -1.015105 -0.210538 -0.206302 -0.328331 0Cu 4dxy -0.947805 0.240203 -0.783942 -0.139210 -0.821815 0.590954 0Cu 1f0 0.000550 0.001052 -0.001045 0.000418 -0.000120 0.001319 0Cu 1f+1 0.000528 0.000619 -0.000344 -0.000075 -0.000141 0.000693 0Cu 1f-1 -0.000575 0.000519 -0.000273 -0.000131 -0.000202 -0.000303 0Cu 1f+2 0.000350 0.000020 -0.000021 -0.000956 -0.000760 -0.000128 0Cu 1f-2 0.000176 -0.001862 0.001293 -0.000009 0.000098 -0.000079 0Cu 1f+3 -0.000032 0.000238 -0.000155 -0.001178 -0.000756 -0.000305 0Cu 1f-3 0.000863 0.001549 -0.000509 -0.000211 0.001110 -0.000239 1Cu 1s 0.000523 0.000983 0.000460 -0.007719 -0.002055 -0.002589 1Cu 2s -0.005544 -0.003820 -0.002078 0.030481 0.004246 0.007930 1Cu 3s -0.002461 0.006639 0.002624 -0.051262 -0.020230 -0.021116 1Cu 4s 0.057021 0.024669 0.016613 -0.192183 -0.002672 -0.035161 1Cu 5s -0.357637 -0.259341 0.192429 1.687246 0.502936 0.042109 1Cu 6s -0.276839 -0.049581 -0.394567 -0.735429 -0.050148 -1.055893 1Cu 1pz -0.008020 0.005234 -0.006351 -0.000345 -0.001643 -0.000038 1Cu 1px 0.008755 0.003476 0.006058 0.001260 0.002131 0.010085 1Cu 1py 0.001360 0.004418 0.005533 0.005538 0.010850 0.005862 1Cu 2pz 0.022473 -0.015041 0.018305 0.000486 0.004880 -0.001407 1Cu 2px -0.026153 -0.009965 -0.017547 -0.002227 -0.006128 -0.029791 1Cu 2py -0.004682 -0.012797 -0.016410 -0.016222 -0.031916 -0.017205 1Cu 3pz 0.024381 -0.010656 0.011480 0.005160 0.001142 0.018824 1Cu 3px -0.001082 -0.007127 -0.009178 -0.014911 -0.003277 -0.007719 1Cu 3py 0.006197 -0.008183 -0.004892 -0.006372 -0.013288 -0.006197 1Cu 1dz2 -0.005466 -0.048027 0.031055 -0.013940 -0.018252 -0.013842 1Cu 1dxz 0.055101 0.025751 -0.028323 -0.008873 0.003726 -0.035124 1Cu 1dyz -0.000633 0.006357 -0.009167 0.010020 -0.021525 -0.004322 1Cu 1dx2y2 0.036277 0.004295 0.009778 -0.008355 0.023793 -0.030505 1Cu 1dxy 0.005831 -0.003275 0.014797 -0.012929 0.062161 0.019629 1Cu 2dz2 -0.012991 -0.034406 0.030684 -0.007849 -0.008089 -0.009288 1Cu 2dxz 0.061469 0.019824 -0.016099 -0.003748 0.005732 -0.029232 1Cu 2dyz 0.007378 0.012338 -0.009430 0.007803 -0.011465 -0.012929 1Cu 2dx2y2 0.035586 -0.002061 0.000269 -0.013047 0.013472 -0.036080 1Cu 2dxy 0.005003 -0.001812 0.004711 -0.017890 0.048459 0.016915 1Cu 3dz2 0.065798 0.118441 -0.157301 0.070196 0.015673 0.076704 1Cu 3dxz -0.344587 -0.089933 0.028105 0.051671 -0.025224 0.122214 1Cu 3dyz -0.075819 -0.093265 0.051206 -0.007956 0.009384 0.148979 1Cu 3dx2y2 -0.160141 0.042454 0.054486 0.011768 -0.053855 0.191632 1Cu 3dxy -0.036307 0.014924 0.022653 0.080954 -0.212725 -0.049492 1Cu 4pz -0.869870 0.093286 -0.214398 -0.043923 -0.189467 -0.551316 1Cu 4px 0.105221 0.143049 0.443882 0.212251 0.170321 0.104312 1Cu 4py 0.115690 0.309618 0.185861 0.235920 0.225058 0.429050 1Cu 4dz2 -0.269657 0.987494 -0.568083 -0.232482 -0.680801 -0.658899 1Cu 4dxz 0.118964 -0.251799 0.739432 -0.512564 0.230550 0.551325 1Cu 4dyz 0.093414 2.036435 -1.272329 0.553652 0.028232 -0.763931 1Cu 4dx2y2 0.915764 -0.081374 -1.078374 0.577368 -0.163614 0.314687 1Cu 4dxy 0.876104 0.052400 -0.803796 0.380193 -0.818791 -0.641092 1Cu 1f0 0.000339 -0.001098 0.001042 0.000200 0.000128 0.001310 1Cu 1f+1 0.000415 -0.000645 0.000325 -0.000092 0.000131 0.000701 1Cu 1f-1 -0.000679 -0.000374 0.000219 -0.000202 0.000214 -0.000242 1Cu 1f+2 0.000247 -0.000153 -0.000371 -0.000913 0.000807 -0.000125 1Cu 1f-2 0.000555 0.001878 -0.001162 0.000238 -0.000086 -0.000089 1Cu 1f+3 -0.000098 -0.000297 -0.000282 -0.001149 0.000846 -0.000243 1Cu 1f-3 0.000555 -0.001842 0.000284 -0.000266 -0.001145 -0.000242 2C 1s 0.004229 0.000247 -0.005152 -0.000248 0.000050 -0.000116 2C 2s 0.009742 -0.001206 -0.013784 -0.000343 0.001023 0.000589 2C 3s 0.070291 0.018588 0.048528 -0.025245 -0.066584 -0.029013 2C 4s -0.587581 -0.331617 -0.068764 0.195553 0.554665 0.134354 2C 5s -3.442831 0.930010 5.033082 0.207198 -1.486923 0.707295 2C 1pz -0.007485 -0.014108 0.015568 -0.016778 -0.023132 0.000408 2C 1px -0.005836 0.004396 0.019065 0.042037 0.055884 0.010806 2C 1py -0.022153 0.003009 0.044102 0.018157 -0.007520 -0.039522 2C 2pz -0.377045 0.007809 -0.023435 -0.001170 -0.010257 0.132510 2C 2px -0.070025 -0.146540 0.161762 0.198041 0.199221 0.039885 2C 2py -0.177487 -0.019732 0.300576 0.141101 0.100575 -0.161360 2C 3pz -0.796536 0.250336 1.128195 -0.168986 -0.290962 0.203455 2C 3px 0.164213 -0.259927 0.690061 0.801206 0.154360 0.522305 2C 3py -1.011646 -0.119914 0.581407 0.211957 -0.047389 -0.141051 2C 1dz2 0.000971 0.004377 0.004633 -0.000237 -0.000225 0.001906 2C 1dxz -0.000999 0.000674 0.002227 0.001159 -0.001950 0.000922 2C 1dyz -0.006459 -0.000817 -0.001114 0.001038 0.002803 -0.000002 2C 1dx2y2 0.004527 0.001983 0.003886 -0.000749 -0.001155 0.001258 2C 1dxy -0.002044 0.000877 0.001081 0.000248 -0.001700 0.001230 2C 2dz2 0.094016 -0.079150 0.093710 -0.076106 -0.078074 -0.176892 2C 2dxz 0.060982 -0.002332 0.084455 0.232910 0.091614 -0.097992 2C 2dyz -0.174394 0.051726 0.085695 0.101051 0.002915 0.176166 2C 2dx2y2 0.265433 -0.043606 0.154455 0.187738 0.249040 0.163572 2C 2dxy 0.128420 0.109353 -0.168291 -0.186340 -0.240865 0.131737 2C 1f0 -0.004976 -0.005349 0.004297 0.008409 0.014226 -0.002947 2C 1f+1 0.000262 0.000087 -0.005186 -0.005935 -0.010528 0.002969 2C 1f-1 -0.012580 0.005093 -0.000047 0.001245 -0.001220 -0.003642 2C 1f+2 0.007775 -0.006279 -0.007471 -0.002037 -0.003841 -0.010257 2C 1f-2 -0.003090 -0.004566 0.002352 0.003212 0.004940 -0.006345 2C 1f+3 0.001307 -0.002747 0.006371 0.003326 -0.000693 -0.003072 2C 1f-3 -0.005014 0.005195 0.001619 -0.000345 0.005801 0.011162 3C 1s 0.004244 -0.004037 0.000648 0.000900 0.002141 0.000200 3C 2s 0.011340 -0.010477 -0.000093 0.002181 0.007026 0.003304 3C 3s 0.033820 0.051867 0.038345 0.011329 -0.070244 -0.163035 3C 4s -0.537209 -0.139464 -0.518451 -0.009352 0.318229 1.031174 3C 5s -3.338646 3.954784 -0.282369 -1.385672 -3.591393 0.891384 3C 1pz -0.059991 0.009649 0.006220 -0.014227 -0.033112 -0.023657 3C 1px -0.006489 0.057367 -0.036060 0.023873 -0.014885 -0.100600 3C 1py 0.019529 -0.014500 0.025661 -0.002335 0.039785 -0.009114 3C 2pz -0.511431 0.017237 -0.022800 -0.094930 -0.238057 -0.013185 3C 2px -0.139401 0.279514 -0.128773 0.137747 0.155537 -0.202549 3C 2py 0.196913 -0.016191 0.143270 0.080986 0.010218 -0.389422 3C 3pz -0.353753 0.088802 -0.414596 -0.555924 -0.551483 -0.118100 3C 3px -0.086212 0.585542 -0.040080 0.838326 0.098947 -0.079502 3C 3py 1.007748 -0.940165 0.145144 0.443541 0.876294 -0.671729 3C 1dz2 0.002711 -0.002750 -0.005398 0.000525 0.003243 0.000224 3C 1dxz -0.000512 -0.002487 -0.001764 -0.000523 0.001430 0.002727 3C 1dyz 0.001029 0.001468 0.003756 0.001111 -0.000467 -0.003515 3C 1dx2y2 0.003185 -0.001964 -0.001963 0.001400 0.001482 -0.002190 3C 1dxy 0.002215 0.000440 -0.001520 -0.000499 -0.000819 -0.001418 3C 2dz2 0.268305 0.108288 -0.046899 0.064012 0.190413 -0.268625 3C 2dxz -0.029457 -0.274358 0.056143 -0.189268 -0.151368 0.130793 3C 2dyz -0.172154 -0.047807 -0.059920 0.145093 0.009186 -0.083103 3C 2dx2y2 0.347245 -0.126899 0.129144 0.006398 0.078411 0.402893 3C 2dxy -0.009973 -0.164722 0.072103 -0.282067 0.038014 0.161204 3C 1f0 0.011946 -0.006752 0.006094 -0.002582 -0.001089 0.012407 3C 1f+1 0.008832 0.004644 0.002184 0.001109 0.006998 0.009304 3C 1f-1 -0.005117 -0.001551 -0.007301 0.003744 0.007758 0.002027 3C 1f+2 0.014919 -0.000056 0.002813 0.001597 0.001040 -0.003375 3C 1f-2 -0.002595 -0.005061 -0.003732 0.000542 -0.000787 -0.003425 3C 1f+3 -0.008598 -0.013418 0.004336 -0.006650 -0.005739 0.023075 3C 1f-3 -0.002895 -0.006686 0.004318 -0.001176 0.001732 0.007154 4C 1s -0.014355 0.001379 0.002404 0.004744 0.003549 -0.000414 4C 2s -0.033609 0.003160 0.005322 0.011167 0.007844 -0.001412 4C 3s -0.006299 0.021858 -0.121917 0.003700 -0.001271 0.050597 4C 4s 0.185293 -0.284509 1.127241 -0.291455 -0.213495 -0.562448 4C 5s 3.341983 -3.281020 0.217585 -0.499153 1.445932 -0.249596 4C 1pz 0.028045 0.039331 0.015965 0.002517 0.013232 0.039234 4C 1px -0.015196 -0.060627 0.029843 -0.089895 -0.062806 -0.037463 4C 1py 0.039706 -0.048535 -0.034702 -0.005619 0.011453 -0.011942 4C 2pz -0.020129 -0.036620 0.220364 0.098755 -0.197742 0.090269 4C 2px -0.094420 -0.038814 0.123253 -0.375445 0.384775 -0.502129 4C 2py -0.102958 -0.013665 0.189869 -0.081532 -0.039427 -0.109118 4C 3pz -1.711964 -2.599101 3.188978 0.736903 0.235170 0.487338 4C 3px -1.577426 0.707504 -0.268715 -1.333463 1.336159 -0.780087 4C 3py -0.888550 -0.375360 2.954637 -0.245809 0.180544 0.754517 4C 1dz2 -0.014564 0.005832 0.001052 0.001378 -0.003473 0.006322 4C 1dxz -0.009896 0.006568 -0.000329 0.000058 0.009840 0.000085 4C 1dyz -0.006996 0.002929 0.008251 0.004086 0.000506 -0.003021 4C 1dx2y2 -0.005715 0.001014 0.001502 -0.001147 -0.002701 -0.002327 4C 1dxy -0.005304 0.005664 -0.000340 -0.004966 0.001822 -0.002843 4C 2dz2 0.116360 -0.188605 -0.391295 -0.030713 -0.112732 0.026566 4C 2dxz 0.031111 -0.118004 -0.149043 0.033244 0.217764 -0.204640 4C 2dyz 0.339076 -0.017935 0.114651 -0.006006 -0.064280 0.005750 4C 2dx2y2 0.047269 -0.177749 0.137212 0.119313 0.201193 -0.099393 4C 2dxy 0.155087 -0.009072 -0.054161 -0.262916 -0.097584 -0.053480 4C 1f0 -0.009806 0.007234 -0.012121 -0.002697 -0.001770 0.005643 4C 1f+1 -0.016318 0.005025 -0.011315 0.005107 0.003633 0.005864 4C 1f-1 -0.006296 -0.000029 -0.003870 0.004925 0.000766 0.006882 4C 1f+2 0.007590 -0.005909 0.010859 0.000148 -0.007049 0.004980 4C 1f-2 -0.000921 -0.006200 -0.000390 -0.002359 0.004547 -0.005390 4C 1f+3 -0.004404 0.002097 0.002937 -0.000988 -0.011120 0.010620 4C 1f-3 -0.007065 0.001118 -0.018120 0.007226 -0.007903 0.007611 5C 1s -0.015840 -0.001152 -0.008005 -0.003630 -0.005963 0.010639 5C 2s -0.035710 -0.002884 -0.018650 -0.008916 -0.013917 0.024940 5C 3s 0.037707 -0.097392 0.041593 0.000279 0.099228 0.136159 5C 4s 0.204745 1.118236 0.020896 0.235615 -0.606171 -1.953574 5C 5s 1.321538 0.983919 -2.709857 1.568080 0.055516 -2.682077 5C 1pz -0.036946 -0.007897 -0.029768 0.051600 0.029356 0.011032 5C 1px -0.011375 -0.029406 0.031748 -0.087557 0.070388 0.004184 5C 1py -0.083522 -0.024400 -0.059072 -0.009621 -0.022111 -0.017938 5C 2pz -0.043323 0.082732 0.134508 0.170454 -0.089519 -0.100691 5C 2px -0.177951 0.428262 -0.311262 -0.569981 0.049422 -0.660599 5C 2py 0.042041 -0.184553 -0.039159 -0.126189 0.181742 0.274681 5C 3pz -1.379766 2.267363 -0.535441 0.559424 -1.228427 1.389938 5C 3px -1.677468 1.856979 -1.961329 -2.282827 -2.047278 -1.041134 5C 3py 2.068827 -2.370997 3.206160 -0.335048 1.767446 -1.586181 5C 1dz2 -0.002234 -0.001776 -0.001673 0.006211 0.004532 0.008584 5C 1dxz -0.010319 -0.000633 -0.004186 -0.005055 -0.003121 0.006662 5C 1dyz 0.011479 -0.002063 -0.003175 -0.001958 0.005329 -0.002175 5C 1dx2y2 0.005037 0.007448 -0.003424 0.000317 -0.001052 -0.015193 5C 1dxy 0.007678 -0.006410 0.005151 0.006897 0.002579 0.004116 5C 2dz2 -0.075827 0.122951 0.218851 0.068911 0.017056 0.071147 5C 2dxz 0.081582 -0.200568 0.116730 -0.282961 -0.113951 0.108464 5C 2dyz -0.259831 -0.090688 -0.161798 -0.089850 0.115638 0.310339 5C 2dx2y2 -0.246434 0.290196 0.085316 -0.122017 -0.156185 -0.175022 5C 2dxy -0.184619 -0.171692 0.147606 -0.089715 -0.176961 0.213471 5C 1f0 -0.002892 0.001923 -0.005656 0.000048 0.004857 0.001139 5C 1f+1 -0.004146 -0.019985 0.003757 0.001166 0.003010 0.021216 5C 1f-1 0.007638 -0.001067 -0.002298 -0.004442 0.002086 -0.000575 5C 1f+2 0.003268 0.000960 0.007485 -0.001683 -0.002749 -0.007037 5C 1f-2 0.007425 0.005145 0.005745 0.011140 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30O 2dx2y2 0.004828 -0.002193 0.023305 -0.005930 -0.024523 -0.012078 30O 2dxy -0.002298 -0.002730 0.001302 -0.018414 0.007966 0.019156 30O 1f0 0.000213 0.000215 -0.000322 -0.001753 0.001603 0.000025 30O 1f+1 0.001844 0.002470 0.000618 0.000367 -0.000637 -0.001148 30O 1f-1 0.000036 0.001425 0.000820 0.000158 -0.000689 -0.000819 30O 1f+2 0.000860 -0.000956 -0.000784 -0.001766 -0.001699 -0.001842 30O 1f-2 -0.000716 -0.000066 0.000357 -0.000979 -0.000894 -0.000596 30O 1f+3 0.000025 -0.000805 -0.002566 0.000861 -0.000404 0.000435 30O 1f-3 0.002365 0.000986 0.001309 0.001308 -0.001160 -0.002288 31O 1s -0.000984 0.006737 -0.006147 0.005228 -0.005383 0.006236 31O 2s -0.002611 0.014842 -0.014196 0.008243 -0.010863 0.011957 31O 3s 0.004672 0.006842 0.012305 0.060543 -0.026605 0.044783 31O 4s 0.013626 -0.264825 0.119804 -0.594910 0.320050 -0.453278 31O 5s -0.483462 0.254234 0.252913 2.538679 -0.118585 1.127103 31O 1pz 0.015541 -0.024856 -0.021170 0.005465 0.000542 0.002205 31O 1px -0.036548 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0.011785 -0.016215 0.016117 31O 2dx2y2 -0.001050 -0.000167 0.025544 -0.002042 -0.024033 0.011892 31O 2dxy 0.004572 -0.000492 0.008124 0.017123 0.006035 -0.017138 31O 1f0 -0.000029 -0.000609 -0.000382 -0.001639 -0.001484 -0.000017 31O 1f+1 0.001040 -0.002898 -0.000634 0.000797 0.000750 -0.001243 31O 1f-1 -0.000314 -0.001402 -0.000703 0.000536 0.000670 -0.000838 31O 1f+2 0.001056 0.000737 0.000068 -0.001863 0.001651 -0.001758 31O 1f-2 -0.000487 0.000165 -0.000605 -0.000875 0.000939 -0.000525 31O 1f+3 0.000453 0.000977 0.002720 -0.000041 0.000380 0.000459 31O 1f-3 0.002085 -0.001178 -0.001118 0.001768 0.001115 -0.002185 32O 1s -0.000840 0.001243 0.000612 -0.007765 0.001700 -0.001686 32O 2s -0.002221 0.001976 -0.000443 -0.014441 0.002801 -0.004171 32O 3s 0.005044 0.013036 0.032550 -0.051504 0.015562 0.008777 32O 4s -0.038738 -0.116992 -0.193304 0.582169 -0.117384 0.017432 32O 5s 0.165886 0.357404 0.644767 -1.462424 0.114401 -0.025914 32O 1pz 0.014885 -0.011444 -0.001425 -0.012210 -0.003515 0.015812 32O 1px 0.000545 0.000855 0.016412 0.014597 0.003470 0.014402 32O 1py -0.023789 0.011031 0.015257 0.009730 -0.000636 0.009358 32O 2pz 0.022245 0.028615 -0.022733 -0.044263 -0.002256 0.009882 32O 2px -0.020557 -0.002270 -0.012320 0.101099 -0.047465 0.026646 32O 2py -0.075506 0.056666 0.046623 0.002893 0.072327 0.028523 32O 3pz 0.123097 -0.121431 -0.000127 0.204482 0.069191 -0.006916 32O 3px -0.110162 0.118767 0.321574 -0.251790 0.306634 0.053639 32O 3py 0.511189 -0.260957 -0.155458 -0.242255 -0.405104 -0.189874 32O 1dz2 -0.001239 -0.000383 0.000488 0.001912 0.001376 0.002332 32O 1dxz -0.002934 0.001870 0.000230 0.002040 0.001560 -0.002035 32O 1dyz -0.000588 0.000678 -0.000953 -0.000012 -0.001199 -0.000250 32O 1dx2y2 -0.000363 -0.000101 -0.001519 0.000389 -0.001644 -0.002554 32O 1dxy 0.001529 0.001613 -0.001326 -0.001522 -0.000526 0.000903 32O 2dz2 -0.021121 -0.014131 0.017518 0.000416 0.003352 0.023378 32O 2dxz 0.021990 0.048128 -0.020443 -0.019330 0.028347 -0.027728 32O 2dyz 0.015010 0.009445 -0.011340 0.000531 -0.015103 -0.019505 32O 2dx2y2 -0.007130 0.011309 -0.027790 0.028357 -0.036356 -0.011920 32O 2dxy -0.026743 0.017785 0.004320 0.000303 0.050201 0.015485 32O 1f0 0.000081 0.000668 0.000207 -0.000397 0.000694 -0.000813 32O 1f+1 -0.001261 -0.000800 0.000360 0.000825 -0.001333 0.001057 32O 1f-1 -0.000247 0.000192 -0.000143 -0.000134 -0.001110 -0.000349 32O 1f+2 0.000988 0.000737 -0.000593 -0.000038 -0.000136 -0.000109 32O 1f-2 0.001527 0.000235 0.000619 -0.000897 0.000668 -0.000934 32O 1f+3 -0.000274 -0.000398 0.000728 -0.000254 0.000204 0.000690 32O 1f-3 -0.000675 0.000773 -0.000357 0.000340 -0.000779 0.000220 33O 1s 0.005462 0.008908 -0.002721 0.004549 0.014729 -0.000913 33O 2s 0.010906 0.019061 -0.006092 0.006882 0.032385 -0.003878 33O 3s 0.019692 0.018880 0.005715 0.059613 0.008207 0.029685 33O 4s -0.329601 -0.472569 0.117451 -0.532441 -0.622342 -0.129206 33O 5s 1.006144 1.711720 -1.498723 2.249342 1.727391 0.655746 33O 1pz 0.034532 -0.004248 0.032449 0.005770 -0.034414 0.010208 33O 1px -0.064289 0.055031 -0.007702 -0.007291 -0.018445 -0.027761 33O 1py -0.042898 -0.022570 0.008513 -0.012823 0.002722 0.033219 33O 2pz 0.067051 0.077139 0.055894 0.078325 -0.047143 0.073779 33O 2px -0.185788 0.067193 0.072303 -0.064376 -0.175628 -0.081305 33O 2py -0.139866 -0.073794 0.003895 0.027147 0.024563 0.108639 33O 3pz 0.157683 -0.115225 -1.072542 0.296161 0.544192 0.064312 33O 3px 0.503420 -0.650956 0.361836 -0.290064 0.099072 -0.220387 33O 3py 0.473443 0.276587 0.139168 -0.314729 0.020035 -0.461941 33O 1dz2 -0.000939 0.000516 0.004472 -0.006122 0.000618 -0.000012 33O 1dxz 0.000698 0.000194 -0.004894 0.005038 0.004836 0.002057 33O 1dyz -0.003126 -0.000824 -0.004045 0.001997 -0.001365 -0.001606 33O 1dx2y2 -0.000291 -0.000848 -0.001374 -0.000012 -0.002200 -0.000435 33O 1dxy -0.000157 0.002711 0.003123 -0.002779 0.001815 -0.000247 33O 2dz2 -0.030154 -0.034128 -0.015489 0.011156 0.015535 0.012926 33O 2dxz -0.009509 -0.025863 0.018395 0.002528 -0.004416 -0.007462 33O 2dyz -0.008675 0.013924 -0.019288 -0.003642 -0.020414 -0.018688 33O 2dx2y2 -0.026822 -0.018083 -0.029961 0.009054 0.033747 0.005284 33O 2dxy -0.005432 0.013758 -0.007820 -0.017719 -0.015055 -0.007320 33O 1f0 -0.000315 -0.000187 -0.000677 -0.000283 -0.000688 -0.000545 33O 1f+1 0.001362 -0.000633 0.003575 -0.002412 -0.001439 -0.001051 33O 1f-1 0.000603 0.001783 -0.000163 0.001362 0.000026 -0.000477 33O 1f+2 0.001783 0.000762 -0.001832 -0.000489 0.002312 0.000490 33O 1f-2 0.000585 -0.001781 -0.001066 0.001733 -0.000531 -0.000227 33O 1f+3 0.001504 -0.000112 0.000203 -0.000467 0.001374 0.000206 33O 1f-3 -0.001699 -0.001280 -0.000753 0.000639 -0.001419 -0.000589 34O 1s -0.001772 -0.004880 0.005874 -0.005091 0.012864 -0.011879 34O 2s -0.004576 -0.011296 0.012900 -0.008459 0.026722 -0.026191 34O 3s 0.012725 0.013584 0.005739 -0.054272 0.037678 0.000143 34O 4s 0.018983 0.189534 -0.291666 0.534890 -0.711580 0.594781 34O 5s -0.856244 -1.860476 1.459794 -2.229623 2.442175 -3.450450 34O 1pz 0.023911 -0.028557 -0.034061 -0.012116 -0.042801 0.039236 34O 1px 0.043391 0.035965 -0.062141 -0.008425 -0.023099 0.020332 34O 1py -0.014226 -0.027071 -0.022429 -0.018100 0.029056 -0.065046 34O 2pz 0.030325 -0.069411 -0.124199 -0.034416 -0.111159 0.168111 34O 2px 0.027620 -0.062400 -0.056344 -0.087900 0.056154 -0.125214 34O 2py -0.021525 -0.085100 -0.133127 0.003879 0.046598 -0.155561 34O 3pz -0.093429 0.181509 0.611854 0.330909 0.108572 -0.724587 34O 3px -0.745325 -1.400545 0.893347 -0.575006 0.247348 -1.730207 34O 3py 0.426312 0.556875 0.818703 0.248593 -0.316201 1.131010 34O 1dz2 -0.000065 -0.004030 0.002894 -0.003134 0.000056 -0.006821 34O 1dxz 0.001046 -0.000395 -0.006088 -0.004024 0.003355 0.000121 34O 1dyz 0.002278 0.001141 0.000631 0.001580 -0.002426 -0.000548 34O 1dx2y2 0.002648 0.007048 -0.002589 0.002430 0.000321 0.011932 34O 1dxy -0.003508 -0.001845 -0.005833 -0.005666 0.004827 -0.002985 34O 2dz2 0.030337 0.065878 0.020189 -0.003352 -0.003768 0.025158 34O 2dxz -0.012689 0.008892 0.005085 -0.005997 -0.001699 -0.000113 34O 2dyz 0.026718 -0.002732 -0.018603 -0.011292 0.000458 -0.003801 34O 2dx2y2 -0.013021 -0.018709 0.042905 -0.010597 0.017173 -0.062324 34O 2dxy 0.020554 0.003985 -0.006533 0.006292 -0.011242 0.028824 34O 1f0 0.000480 -0.000360 -0.001952 0.000648 -0.000058 0.000565 34O 1f+1 0.001456 0.002595 -0.002291 0.000016 -0.001162 0.004083 34O 1f-1 -0.000891 -0.000856 0.000562 0.000337 0.000660 -0.000322 34O 1f+2 -0.001345 0.000207 0.001785 0.002596 -0.002410 0.002531 34O 1f-2 0.000712 -0.000160 -0.001560 0.000474 0.000750 -0.000916 34O 1f+3 0.000447 0.001643 -0.002052 -0.000373 -0.000947 0.003503 34O 1f-3 -0.001131 -0.001689 -0.001152 -0.001873 0.003395 0.000860 35O 1s -0.000363 -0.012190 0.004523 -0.003926 -0.006776 0.003141 35O 2s -0.001499 -0.025852 0.009908 -0.005149 -0.014996 0.007346 35O 3s 0.006911 -0.025312 0.013143 -0.068227 -0.000845 -0.001359 35O 4s -0.024022 0.544886 -0.190165 0.555405 0.277229 -0.056976 35O 5s -0.026914 -0.833679 -0.887883 -1.714081 -1.450789 -0.442458 35O 1pz 0.037231 0.062809 0.010787 0.002925 0.017417 -0.015520 35O 1px 0.056897 -0.043953 0.035050 -0.031801 0.004909 0.014976 35O 1py -0.020858 0.009181 -0.008317 -0.009733 0.056735 0.051506 35O 2pz 0.100487 0.192266 0.013605 -0.029927 0.020837 -0.087134 35O 2px 0.159999 -0.142929 0.025893 -0.091567 -0.109475 -0.015161 35O 2py -0.026050 -0.016721 -0.099233 -0.054979 0.137131 0.051285 35O 3pz -0.574645 -0.866016 -0.094308 0.076589 0.020560 0.285582 35O 3px -0.510553 0.980948 -1.337567 -0.091538 0.082894 -0.823057 35O 3py -0.052883 0.477236 -0.133170 0.198283 -1.112607 -0.715142 35O 1dz2 -0.001444 0.000833 -0.002570 0.000313 -0.000104 -0.003724 35O 1dxz 0.003101 0.006393 0.001484 0.003764 0.000385 -0.001927 35O 1dyz -0.001998 0.002643 -0.000263 0.002574 -0.001946 0.000814 35O 1dx2y2 0.000399 -0.000117 0.006157 0.005355 -0.004201 0.001102 35O 1dxy -0.001630 -0.003846 0.001027 0.001222 0.006986 0.006109 35O 2dz2 -0.018053 -0.017432 -0.022728 0.004512 0.015238 0.018014 35O 2dxz -0.002945 -0.011829 -0.012452 -0.003719 0.011272 -0.016634 35O 2dyz -0.025364 0.028445 0.009372 0.025496 -0.003667 -0.006625 35O 2dx2y2 -0.015683 -0.003717 -0.038375 0.011598 -0.011404 -0.020537 35O 2dxy -0.006719 0.006247 -0.055688 0.008639 -0.016265 -0.021554 35O 1f0 0.001590 0.002360 0.000583 0.000847 0.000130 -0.000568 35O 1f+1 -0.000796 0.001697 0.000498 0.001060 0.000181 0.000989 35O 1f-1 -0.000159 -0.000567 0.000152 -0.002361 0.000624 -0.000084 35O 1f+2 0.000101 -0.002365 -0.001150 0.000704 -0.000498 0.000837 35O 1f-2 -0.001817 -0.001149 -0.000096 -0.000510 -0.000876 0.000812 35O 1f+3 0.000930 0.001080 0.002345 0.000943 -0.002191 -0.000579 35O 1f-3 -0.000943 -0.000251 0.000897 -0.001541 0.002454 0.001471 240 241 242 243 244 245 0.87212 0.87888 0.87973 0.89398 0.89515 0.91121 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.003769 0.000563 -0.002143 -0.002208 -0.000052 0.000304 0Cu 2s 0.011274 -0.002627 0.007022 0.010706 -0.007631 -0.003556 0Cu 3s -0.031187 0.003071 -0.016699 -0.011322 -0.013638 -0.001973 0Cu 4s -0.046769 0.019307 -0.034846 -0.081409 0.100243 0.038061 0Cu 5s -0.013248 0.019612 0.212693 0.487612 -1.047189 -0.471891 0Cu 6s -1.738667 0.623238 -0.944706 -0.258472 0.377994 0.338041 0Cu 1pz 0.004909 -0.018359 -0.003453 -0.005822 0.003190 0.008512 0Cu 1px -0.014315 -0.003649 -0.008030 0.005501 -0.019173 -0.005165 0Cu 1py -0.005867 -0.001039 -0.003488 -0.005456 0.007553 0.007447 0Cu 2pz -0.015094 0.056314 0.011587 0.017914 -0.009515 -0.028314 0Cu 2px 0.041106 0.011598 0.023309 -0.016908 0.058482 0.015065 0Cu 2py 0.017386 0.003180 0.011658 0.016039 -0.024646 -0.021720 0Cu 3pz 0.004505 -0.006815 -0.011466 -0.003939 -0.001967 0.033673 0Cu 3px 0.025490 -0.005183 0.011791 0.002259 -0.003991 0.009971 0Cu 3py 0.006456 -0.000338 -0.015273 0.007247 0.021420 -0.017361 0Cu 1dz2 -0.022452 0.026415 0.038347 0.027644 -0.019987 -0.023089 0Cu 1dxz 0.007380 -0.028805 -0.011789 0.017713 -0.043334 0.041219 0Cu 1dyz 0.011674 0.026286 0.002348 -0.025473 -0.024540 0.036796 0Cu 1dx2y2 0.001429 0.011361 0.028170 0.005338 0.042511 0.046268 0Cu 1dxy 0.012106 0.003186 -0.030398 0.019347 0.070081 -0.003584 0Cu 2dz2 -0.015637 0.015249 0.032655 0.020415 -0.010814 -0.010948 0Cu 2dxz 0.014359 -0.020404 -0.008888 0.016768 -0.022388 0.023491 0Cu 2dyz 0.014393 0.001336 -0.006357 -0.028517 -0.021523 0.020325 0Cu 2dx2y2 -0.004318 0.006399 0.018941 0.003326 0.022938 0.028464 0Cu 2dxy 0.010450 0.001632 -0.033872 0.021615 0.045726 -0.001345 0Cu 3dz2 0.047771 -0.032070 -0.137809 -0.078480 0.028411 0.034222 0Cu 3dxz -0.068810 0.080384 0.033439 -0.061912 0.056163 -0.089988 0Cu 3dyz -0.109084 0.113754 0.083494 0.138660 0.116981 -0.039761 0Cu 3dx2y2 0.033304 -0.010208 -0.074161 -0.040448 -0.056852 -0.094340 0Cu 3dxy -0.058261 0.030171 0.164873 -0.110183 -0.159633 0.003906 0Cu 4pz -0.340026 -0.176288 0.307425 -0.079065 -0.017232 -0.337445 0Cu 4px -0.648218 0.016968 -0.280478 0.224776 -0.320484 -0.286017 0Cu 4py -0.318351 -0.238463 0.481368 -0.470955 -0.288485 0.686536 0Cu 4dz2 0.660662 -0.447747 -1.087004 -0.932000 0.577246 -0.472229 0Cu 4dxz -0.715676 -0.457806 0.222144 0.287538 -0.414748 0.917875 0Cu 4dyz 1.177830 -3.208803 -2.988971 -1.549924 -0.011006 0.459560 0Cu 4dx2y2 -0.009035 -0.307140 -0.550395 -0.889166 0.208884 0.802079 0Cu 4dxy 0.294002 -2.054263 -0.314737 -2.014205 0.943114 0.357926 0Cu 1f0 0.000448 -0.001025 -0.000854 -0.001097 0.000842 -0.000348 0Cu 1f+1 0.000709 0.000307 0.000167 0.000473 0.000064 -0.000496 0Cu 1f-1 -0.000289 -0.001776 -0.000300 -0.001728 -0.000114 0.001070 0Cu 1f+2 0.000864 -0.000971 0.000067 -0.000592 -0.000256 -0.000910 0Cu 1f-2 -0.000669 0.001829 0.002382 0.002215 0.000024 -0.000123 0Cu 1f+3 0.000716 -0.000996 0.000511 0.000458 -0.000942 0.000365 0Cu 1f-3 0.000785 -0.000932 -0.002223 -0.000630 0.000343 -0.000557 1Cu 1s 0.003865 -0.001532 0.001924 0.002108 0.000521 0.000186 1Cu 2s -0.011411 0.004356 -0.006230 -0.008964 -0.010067 -0.002920 1Cu 3s 0.032260 -0.013072 0.015129 0.012951 -0.010129 -0.002472 1Cu 4s 0.047340 -0.016939 0.030885 0.062160 0.115556 0.032560 1Cu 5s 0.034028 0.194944 -0.130394 -0.337034 -1.117444 -0.413348 1Cu 6s 1.766449 -0.299593 1.046797 0.221945 0.514241 0.368958 1Cu 1pz 0.007572 0.016444 0.008883 -0.005373 -0.003586 -0.006054 1Cu 1px -0.013484 0.009309 -0.004470 0.001908 0.018915 0.005049 1Cu 1py -0.005105 0.003960 -0.002286 -0.004229 -0.008821 -0.007794 1Cu 2pz -0.023349 -0.051304 -0.026535 0.016704 0.010847 0.020921 1Cu 2px 0.038613 -0.027815 0.012437 -0.005972 -0.057954 -0.014774 1Cu 2py 0.015065 -0.012692 0.007713 0.012074 0.028626 0.022876 1Cu 3pz 0.006047 0.013702 -0.004585 -0.005470 0.000355 -0.034687 1Cu 3px 0.025161 -0.005710 0.012038 0.001846 0.006361 -0.009541 1Cu 3py 0.006718 0.009024 -0.010822 0.010687 -0.022109 0.016799 1Cu 1dz2 0.027061 0.040606 -0.013149 -0.023468 -0.023956 -0.027497 1Cu 1dxz -0.011722 -0.028141 -0.003923 -0.009248 -0.044085 0.044216 1Cu 1dyz -0.008205 0.023732 0.017190 0.031393 -0.019393 0.036098 1Cu 1dx2y2 -0.001225 0.028053 -0.018190 -0.011145 0.041325 0.045426 1Cu 1dxy -0.015877 -0.012631 0.023312 -0.030513 0.066386 -0.003677 1Cu 2dz2 0.018271 0.028612 -0.016256 -0.018198 -0.013947 -0.016711 1Cu 2dxz -0.017477 -0.018162 -0.002284 -0.012340 -0.023120 0.026749 1Cu 2dyz -0.013986 -0.001950 0.007363 0.032091 -0.015930 0.015800 1Cu 2dx2y2 0.004074 0.016918 -0.012781 -0.006120 0.022432 0.027169 1Cu 2dxy -0.013599 -0.016926 0.025802 -0.028535 0.041573 -0.002738 1Cu 3dz2 -0.059038 -0.102934 0.087289 0.073671 0.042683 0.070991 1Cu 3dxz 0.079886 0.073076 0.010411 0.050814 0.062063 -0.107744 1Cu 3dyz 0.122303 0.116422 -0.009319 -0.156421 0.089782 -0.005125 1Cu 3dx2y2 -0.023629 -0.058717 0.059013 0.044990 -0.056164 -0.091644 1Cu 3dxy 0.080699 0.107070 -0.109773 0.135993 -0.145102 0.015853 1Cu 4pz -0.307878 0.017812 0.375348 -0.070498 0.041770 0.422639 1Cu 4px -0.617708 0.235711 -0.234409 0.143986 0.323191 0.286229 1Cu 4py -0.275534 -0.065235 0.485651 -0.521128 0.226377 -0.699288 1Cu 4dz2 -0.710023 -0.924591 0.615973 0.821550 0.770966 -0.653234 1Cu 4dxz 0.673383 -0.317625 -0.469074 -0.243063 -0.499741 0.864563 1Cu 4dyz -1.686886 -4.296303 0.417521 1.616188 0.347554 -0.419103 1Cu 4dx2y2 -0.110687 -0.652143 0.232560 0.916235 0.377411 0.636620 1Cu 4dxy -0.609349 -1.818244 -0.997528 1.850519 1.255288 0.007704 1Cu 1f0 0.000626 0.001308 -0.000072 -0.000972 -0.001100 0.000592 1Cu 1f+1 0.000637 -0.000495 -0.000078 0.000561 0.000002 0.000385 1Cu 1f-1 0.000014 0.001732 0.000816 -0.001801 -0.000209 -0.000907 1Cu 1f+2 0.000956 0.000577 0.000507 -0.000603 0.000134 0.000973 1Cu 1f-2 -0.001008 -0.002925 0.000784 0.002338 0.000390 -0.000276 1Cu 1f+3 0.000815 0.000421 0.000903 0.000277 0.001035 -0.000330 1Cu 1f-3 0.000997 0.002114 -0.001182 -0.000640 -0.000573 0.000894 2C 1s 0.000741 -0.004343 -0.001773 -0.000176 0.003473 0.000230 2C 2s 0.004056 -0.007937 -0.005980 0.000137 0.010655 0.001606 2C 3s -0.110464 -0.058716 0.125178 -0.062380 -0.142082 -0.063349 2C 4s 0.642142 0.711163 -0.645383 0.448235 0.622528 0.399723 2C 5s 0.282197 3.477155 -0.230564 1.170767 -3.573765 -0.247535 2C 1pz -0.022219 0.036395 -0.014215 -0.022889 -0.088255 -0.078384 2C 1px 0.065617 -0.022880 0.055000 0.088997 -0.084150 0.055784 2C 1py -0.049917 -0.011568 0.081426 0.008074 -0.036341 0.049293 2C 2pz 0.191532 0.343979 -0.272480 0.030997 -0.030531 -0.060314 2C 2px 0.278192 -0.035729 0.087837 0.285560 -0.242545 -0.004722 2C 2py -0.145784 0.032851 0.256265 0.057901 0.017572 0.251631 2C 3pz 0.447250 1.139140 -0.331941 0.279168 -0.882499 -0.188132 2C 3px 0.045725 0.093185 -0.366808 0.471540 -0.528051 0.125788 2C 3py -0.413353 0.403207 0.254705 0.194422 -0.564152 0.110988 2C 1dz2 0.000012 -0.001369 -0.000303 0.002462 0.002064 0.003626 2C 1dxz 0.002679 0.002792 -0.002079 -0.004922 -0.000792 -0.001070 2C 1dyz 0.002249 0.000800 -0.003528 0.002352 0.001357 0.001094 2C 1dx2y2 0.000584 -0.001420 0.001933 -0.001375 -0.002946 0.000182 2C 1dxy 0.000034 0.000693 -0.002413 -0.004169 0.002226 -0.003881 2C 2dz2 -0.123661 0.070957 0.143779 -0.191509 -0.129738 -0.150798 2C 2dxz -0.316499 -0.172632 0.242135 0.162051 -0.040974 0.324434 2C 2dyz 0.178300 0.003265 0.089821 0.059183 -0.429440 -0.131943 2C 2dx2y2 0.321889 -0.028619 -0.086283 0.289593 -0.197662 -0.017530 2C 2dxy -0.094174 0.105134 -0.349605 -0.176640 0.102103 -0.184001 2C 1f0 0.011124 0.001384 0.005982 0.011007 -0.007417 0.003260 2C 1f+1 -0.005305 0.002804 -0.009886 -0.005226 -0.001483 -0.008711 2C 1f-1 -0.004777 0.002317 -0.003169 -0.002358 0.004240 0.002970 2C 1f+2 -0.013854 0.001069 -0.000342 -0.003214 0.014733 0.007489 2C 1f-2 -0.002198 -0.001115 -0.003813 0.010379 0.011367 0.010229 2C 1f+3 -0.003462 -0.004194 0.015061 -0.000375 -0.016728 -0.001581 2C 1f-3 0.017748 0.002768 -0.011136 0.003899 0.000248 -0.004874 3C 1s 0.000762 0.005013 0.001102 0.000778 0.001635 0.002233 3C 2s 0.002713 0.010489 0.003282 0.000479 0.005639 0.006095 3C 3s -0.046237 0.005490 -0.058341 0.098663 -0.135707 -0.048871 3C 4s 0.226622 -0.402561 0.190249 -0.603353 0.791975 0.193001 3C 5s 0.194543 -4.362271 0.290387 -1.833406 -2.086198 -2.122737 3C 1pz -0.054729 -0.022522 -0.058773 0.072231 -0.030172 0.004005 3C 1px 0.067841 0.067336 -0.011324 -0.043800 -0.048146 -0.016825 3C 1py 0.008887 0.060888 -0.002447 -0.004267 0.069008 0.061107 3C 2pz -0.214151 -0.110094 -0.211998 0.195530 0.037686 0.132327 3C 2px 0.247885 0.191134 -0.011458 -0.122629 0.028778 -0.238511 3C 2py -0.046395 0.343366 -0.190454 0.271437 0.019977 0.144119 3C 3pz 0.112066 -0.616122 -0.341207 0.258807 -0.311617 -0.143343 3C 3px -0.205866 0.065901 -0.349277 -0.295642 -0.321264 -0.490391 3C 3py -0.206159 1.343224 -0.292821 0.699561 0.457856 0.511073 3C 1dz2 0.002728 0.001817 -0.001957 -0.000166 -0.002627 -0.001586 3C 1dxz -0.000028 -0.003314 -0.001686 0.001754 0.001228 -0.000625 3C 1dyz -0.002595 -0.001502 -0.000295 0.003990 -0.001609 -0.003534 3C 1dx2y2 -0.001319 -0.000985 0.000247 0.003178 0.000145 -0.004821 3C 1dxy 0.000722 0.001015 -0.003603 -0.002200 -0.005688 0.007932 3C 2dz2 0.185896 0.295643 -0.004915 -0.054621 0.083621 -0.144894 3C 2dxz -0.269613 -0.203863 -0.246392 0.294476 -0.173919 0.296831 3C 2dyz -0.044255 0.225523 -0.280278 0.081481 0.152654 0.293020 3C 2dx2y2 0.014843 -0.101169 0.210155 -0.333453 0.095743 0.243225 3C 2dxy -0.041252 -0.170232 0.097641 0.243693 0.334731 -0.019785 3C 1f0 -0.004780 -0.009423 0.004207 -0.003450 0.002000 0.010893 3C 1f+1 0.008843 0.004756 0.017809 -0.019756 0.017341 -0.001709 3C 1f-1 0.006442 0.005998 -0.007123 0.000402 0.006037 0.002286 3C 1f+2 -0.001255 -0.003805 0.000281 0.002910 -0.010268 -0.000593 3C 1f-2 -0.003165 0.000895 -0.009429 0.010787 0.005815 0.006160 3C 1f+3 -0.009678 -0.015315 -0.002245 0.000558 -0.001901 0.013457 3C 1f-3 -0.003268 0.001220 -0.007807 0.003640 0.004593 0.014531 4C 1s 0.001425 0.002156 -0.012020 0.006313 0.001771 0.003725 4C 2s 0.002433 0.005422 -0.029175 0.014933 0.005049 0.009329 4C 3s 0.132775 -0.030666 -0.089583 0.041188 0.028810 0.014328 4C 4s -1.334402 0.283518 1.955056 -0.777191 -0.585273 -0.289694 4C 5s -0.845715 1.586451 3.477829 -1.661385 -0.336105 -0.671314 4C 1pz 0.025121 0.016999 -0.006843 0.007730 0.043104 0.021707 4C 1px 0.033032 0.023574 0.023025 -0.016623 -0.002281 -0.014422 4C 1py 0.026463 0.027181 0.011053 0.003223 0.030393 -0.002243 4C 2pz -0.364768 0.307800 0.231878 -0.510027 -0.332519 -0.320819 4C 2px 0.410643 -0.533573 0.790794 0.869952 -0.151420 0.512228 4C 2py -0.062337 -0.017026 0.513718 -0.013442 -0.219946 0.019674 4C 3pz 0.163402 4.860597 -0.397042 0.881052 -2.425705 -0.018802 4C 3px 1.705715 0.616038 1.734302 1.268863 -0.442781 0.533203 4C 3py 1.306387 3.154976 0.350903 0.710614 -1.731164 0.045437 4C 1dz2 -0.001501 0.001410 -0.007603 -0.005061 -0.000968 -0.003642 4C 1dxz 0.012218 -0.006681 0.003256 0.010474 0.001330 0.008698 4C 1dyz -0.001000 -0.000278 -0.001589 0.002794 -0.006631 -0.001737 4C 1dx2y2 -0.006431 -0.003901 0.014309 -0.006114 -0.004989 -0.003282 4C 1dxy -0.002245 -0.006133 0.007049 0.003449 -0.001826 0.001095 4C 2dz2 -0.066281 0.151763 -0.255160 -0.153010 -0.034527 -0.235416 4C 2dxz 0.168534 -0.253401 0.093285 0.447951 -0.031933 0.243727 4C 2dyz -0.056633 -0.139797 0.324774 -0.185664 -0.225865 -0.091251 4C 2dx2y2 0.045853 0.030431 0.204521 0.026484 -0.156792 -0.087618 4C 2dxy -0.193337 -0.098116 0.181093 0.128183 0.014033 0.047514 4C 1f0 0.004885 -0.002510 -0.015309 0.007165 0.006882 0.002567 4C 1f+1 0.022649 -0.005773 -0.021750 0.011953 0.004088 0.005355 4C 1f-1 0.006455 0.008775 -0.011661 -0.007800 0.006699 -0.001138 4C 1f+2 -0.010320 0.013464 0.008165 -0.026256 -0.011305 -0.017233 4C 1f-2 0.005052 -0.003345 0.006391 0.012358 -0.000170 0.006989 4C 1f+3 -0.003697 0.011337 -0.006916 -0.020838 0.000269 -0.010621 4C 1f-3 0.005572 0.008723 -0.033313 -0.008878 0.009183 -0.004704 5C 1s 0.006519 0.001443 0.000513 -0.004693 0.006515 0.004010 5C 2s 0.016642 0.004058 -0.000346 -0.010083 0.016461 0.011164 5C 3s -0.008540 0.023571 0.146918 -0.122972 -0.082808 -0.095769 5C 4s -0.656705 -0.605469 -1.373622 1.290306 0.105859 0.167709 5C 5s -1.603017 -2.373161 -1.612069 1.837787 1.495985 0.671344 5C 1pz -0.015288 -0.011587 -0.001628 -0.028773 -0.016819 -0.011171 5C 1px 0.031206 -0.022116 0.039942 0.025583 0.045598 -0.035839 5C 1py 0.021840 0.016491 -0.022703 0.033909 -0.023258 -0.013735 5C 2pz -0.479278 -0.302054 -0.104651 0.325231 -0.035108 -0.361334 5C 2px 0.994463 0.231217 -0.056152 -0.503147 -0.571038 0.684353 5C 2py 0.382845 0.324317 0.208640 -0.368542 0.140151 0.323428 5C 3pz -0.811127 -3.444722 0.081138 -0.858997 -0.051064 -1.055271 5C 3px 1.964657 -1.673223 0.501857 -1.955337 -0.373388 0.674486 5C 3py 0.218646 5.138777 1.047730 0.818197 0.279076 1.353294 5C 1dz2 0.001177 -0.001932 0.002703 -0.000700 0.004283 -0.005634 5C 1dxz 0.004149 0.000361 0.001974 -0.007836 -0.003548 0.006145 5C 1dyz 0.004419 0.002380 0.003548 -0.005971 0.000198 0.005663 5C 1dx2y2 0.004191 0.000252 -0.010051 0.004630 -0.005630 0.005561 5C 1dxy -0.013817 -0.003839 -0.004473 0.010979 0.004357 -0.001619 5C 2dz2 -0.023796 0.088605 0.194110 -0.069599 0.179433 -0.167975 5C 2dxz -0.013797 0.051680 -0.104438 -0.080386 -0.166434 0.423945 5C 2dyz 0.284564 0.080468 0.042625 -0.297326 0.079241 0.130991 5C 2dx2y2 0.028723 -0.029108 -0.011727 -0.124535 0.010430 0.283566 5C 2dxy -0.434664 -0.226304 -0.003823 0.202417 0.310196 -0.136201 5C 1f0 0.019825 0.013386 -0.000562 -0.014492 -0.013040 0.012462 5C 1f+1 -0.011458 -0.000766 0.004299 0.006014 0.006923 -0.014951 5C 1f-1 0.007532 0.001259 0.000119 -0.005234 -0.003216 0.005085 5C 1f+2 -0.006837 -0.000297 0.001287 0.008949 0.003893 -0.009051 5C 1f-2 -0.024906 -0.014530 -0.006252 0.026493 0.010541 -0.018541 5C 1f+3 0.000304 0.005453 0.020793 -0.007421 0.010740 -0.021679 5C 1f-3 -0.002850 -0.005254 -0.014891 0.018914 0.001738 -0.002339 6C 1s -0.006220 0.002606 0.000922 0.004181 0.007788 0.004505 6C 2s -0.015916 0.005875 0.003880 0.008797 0.019411 0.012166 6C 3s 0.018656 0.113684 -0.104968 0.127179 -0.066427 -0.082920 6C 4s 0.515803 -1.486573 0.703112 -1.274231 -0.101400 0.055794 6C 5s 1.068742 -3.112260 -0.292880 -1.931382 1.081762 0.503269 6C 1pz -0.014321 0.011840 0.006077 -0.030311 0.011498 0.010677 6C 1px 0.032885 -0.009982 0.047893 0.033843 -0.037767 0.036785 6C 1py 0.021010 -0.000331 -0.032326 0.028118 0.026551 0.017555 6C 2pz -0.431196 0.363493 0.118000 0.319878 0.094239 0.330418 6C 2px 0.956720 -0.222813 -0.235218 -0.619241 0.492436 -0.499071 6C 2py 0.331979 -0.444316 -0.041368 -0.343378 -0.205834 -0.315450 6C 3pz -0.412878 2.710091 2.159264 -0.892918 -0.060913 0.867450 6C 3px 2.116686 0.880876 1.290831 -2.038158 0.082002 -0.553821 6C 3py -0.416416 -4.656430 -2.231212 0.906894 -0.111784 -1.115897 6C 1dz2 -0.001260 0.000919 -0.003551 -0.000071 0.004219 -0.003501 6C 1dxz -0.003849 0.002081 -0.001026 0.008467 -0.002059 0.006299 6C 1dyz -0.004019 0.004482 -0.001456 0.005961 0.000995 0.004462 6C 1dx2y2 -0.004835 -0.006106 0.008346 -0.003265 -0.006194 0.004421 6C 1dxy 0.012741 -0.006992 0.000807 -0.011783 0.002556 -0.000488 6C 2dz2 0.046981 0.191308 -0.111724 0.039350 0.187271 -0.150179 6C 2dxz 0.010602 -0.024899 0.129419 0.112935 -0.142616 0.375736 6C 2dyz -0.262176 0.133683 0.022412 0.282973 0.139082 0.134830 6C 2dx2y2 -0.033901 -0.041198 -0.006529 0.135301 0.025065 0.225500 6C 2dxy 0.398738 -0.222819 -0.154828 -0.256910 0.274588 -0.071473 6C 1f0 0.017808 -0.012558 -0.009755 -0.016620 0.010051 -0.010065 6C 1f+1 -0.011372 -0.001857 0.004590 0.007820 -0.006360 0.010490 6C 1f-1 0.007212 -0.001746 -0.000903 -0.005691 0.002435 -0.004001 6C 1f+2 -0.006805 0.000483 0.001492 0.009567 -0.002136 0.007391 6C 1f-2 -0.022579 0.018515 0.005012 0.028408 -0.005699 0.015426 6C 1f+3 -0.001298 -0.018317 0.014101 -0.005093 -0.011662 0.016791 6C 1f-3 -0.001423 0.014662 -0.008203 0.018439 0.001511 0.003308 7C 1s -0.001721 -0.005403 0.010871 -0.006228 0.001470 0.003633 7C 2s -0.003099 -0.013202 0.026366 -0.014907 0.004409 0.008514 7C 3s -0.143353 -0.054588 0.061013 -0.037872 0.024346 0.049357 7C 4s 1.467585 1.196824 -1.429606 0.793601 -0.542133 -0.477383 7C 5s 1.018429 3.247161 -1.946947 1.541252 -0.266847 -0.887290 7C 1pz 0.022237 -0.012685 -0.014849 0.014068 -0.043219 -0.027353 7C 1px 0.028074 -0.040552 0.000539 -0.016956 0.000712 0.008227 7C 1py 0.022092 -0.033800 -0.007973 0.009775 -0.028419 -0.005455 7C 2pz -0.436126 -0.313083 0.008686 -0.546222 0.247007 0.379910 7C 2px 0.463657 -0.126085 0.899966 0.835364 0.356336 -0.647742 7C 2py -0.087852 -0.282943 0.405677 -0.036734 0.244870 -0.046917 7C 3pz -0.461108 -3.581953 -3.428851 0.527282 2.402919 -0.230260 7C 3px 1.571063 -1.771810 0.890083 1.170768 0.761970 -0.667717 7C 3py 0.857027 -2.899539 -1.814414 0.453944 1.750666 -0.337479 7C 1dz2 0.002019 -0.003664 0.006817 0.005260 0.000307 -0.003333 7C 1dxz -0.013297 -0.001440 -0.005706 -0.010285 -0.000694 0.010859 7C 1dyz 0.000952 -0.001345 0.001380 -0.001898 -0.006937 -0.001533 7C 1dx2y2 0.006759 0.004492 -0.014002 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33O 2py 0.159357 -0.171469 -0.038529 0.013936 0.056120 -0.109549 33O 3pz -1.229768 -0.611293 0.170709 -1.281938 -0.314510 0.696123 33O 3px 0.877443 1.655235 0.784576 1.541868 -0.432539 -1.185582 33O 3py -0.963676 0.650888 -0.022819 -0.179516 -0.457457 0.408578 33O 1dz2 -0.001870 -0.002192 -0.003167 0.000574 -0.000373 0.003787 33O 1dxz -0.008644 -0.002864 -0.000594 -0.010869 -0.001230 0.008803 33O 1dyz 0.003054 -0.003079 0.000898 -0.000185 0.003055 -0.001974 33O 1dx2y2 0.005285 0.004406 0.002647 0.009591 -0.002626 -0.005804 33O 1dxy -0.004430 0.003270 -0.004315 0.001609 -0.003096 0.000958 33O 2dz2 -0.021588 0.000716 0.015807 -0.005966 0.007614 -0.017104 33O 2dxz 0.048505 0.023968 0.022581 0.068457 0.005784 -0.081202 33O 2dyz -0.010429 -0.031205 0.000792 0.016813 -0.001927 -0.009143 33O 2dx2y2 -0.031577 -0.035282 0.003335 -0.034841 0.011535 -0.015913 33O 2dxy 0.003315 -0.012196 -0.002215 0.036888 -0.012259 0.002327 33O 1f0 0.002036 -0.000452 -0.000478 0.001309 -0.001443 -0.002107 33O 1f+1 -0.000092 0.001135 0.000677 0.002522 -0.002461 -0.001788 33O 1f-1 -0.001667 0.000475 -0.000269 0.001563 0.000727 -0.001598 33O 1f+2 -0.002323 -0.001549 -0.001467 -0.004930 0.000629 0.005118 33O 1f-2 -0.000706 0.002066 0.002760 -0.000295 0.000721 -0.001109 33O 1f+3 -0.003289 -0.000015 0.000189 -0.001865 0.001104 0.000517 33O 1f-3 0.001488 -0.000569 0.001406 0.000873 0.000451 -0.001699 34O 1s 0.001893 -0.007382 -0.001805 -0.006269 0.013009 -0.010009 34O 2s 0.003555 -0.014172 -0.006611 -0.014855 0.027846 -0.021640 34O 3s 0.007012 -0.045898 0.052643 0.016847 0.021743 -0.007441 34O 4s -0.160260 0.469955 -0.198330 0.125584 -0.657329 0.438334 34O 5s 1.226056 -0.577366 0.657556 -0.247630 2.135441 -1.795523 34O 1pz -0.014730 0.063975 0.049340 -0.009639 0.017738 0.021447 34O 1px -0.016043 -0.049794 0.059082 0.015001 0.006426 0.031934 34O 1py 0.004648 -0.063428 -0.012420 -0.022603 -0.001788 -0.011287 34O 2pz -0.032491 0.190661 0.128186 0.004348 0.041046 0.026392 34O 2px 0.080716 -0.119005 0.069543 -0.023223 0.137510 -0.097789 34O 2py -0.037802 -0.139722 -0.001138 -0.045270 -0.029935 0.028736 34O 3pz 0.219086 -0.966556 -0.557991 -0.064652 -0.561373 0.231690 34O 3px 1.075038 1.472301 -0.729990 -0.524983 0.399708 -0.384233 34O 3py 0.083435 0.271238 0.133880 0.216119 0.300252 0.078475 34O 1dz2 0.003410 0.000597 -0.003223 -0.003078 0.002345 -0.003655 34O 1dxz -0.003949 0.006624 -0.001566 -0.000203 0.004277 -0.004240 34O 1dyz 0.001040 -0.001066 0.000063 0.001441 0.000998 0.001442 34O 1dx2y2 -0.007113 -0.001534 0.004072 0.003254 -0.006246 0.001163 34O 1dxy -0.001366 -0.001790 0.000165 -0.000713 -0.002251 -0.006147 34O 2dz2 -0.005071 -0.029482 0.012158 -0.000077 0.008824 0.022556 34O 2dxz -0.005832 -0.002113 -0.009375 -0.004072 0.003756 -0.007178 34O 2dyz 0.010602 -0.029413 -0.007561 -0.015078 0.017362 -0.031737 34O 2dx2y2 0.044065 0.014987 -0.042344 -0.019615 0.032422 -0.031890 34O 2dxy -0.026327 -0.004189 0.015956 -0.003808 -0.010201 -0.012012 34O 1f0 -0.000943 0.001326 -0.001171 -0.001003 -0.000357 -0.001724 34O 1f+1 -0.002745 -0.000635 0.001411 0.000674 -0.002008 0.001024 34O 1f-1 0.000336 -0.000009 -0.000684 -0.001658 0.000448 0.000079 34O 1f+2 0.000649 -0.000057 0.000504 -0.002196 0.000282 -0.000050 34O 1f-2 0.000200 -0.001150 -0.001264 -0.000616 0.000705 -0.002006 34O 1f+3 -0.002950 -0.000515 0.002685 0.000793 -0.003077 0.001062 34O 1f-3 0.000262 0.001460 -0.000067 -0.001870 0.000850 -0.004342 35O 1s 0.006901 0.001831 0.008206 0.005314 0.007025 -0.007511 35O 2s 0.012224 0.005151 0.019109 0.012212 0.013799 -0.018322 35O 3s 0.064538 -0.018273 -0.026696 -0.008686 0.033220 0.028874 35O 4s -0.609775 0.133509 -0.274569 -0.174317 -0.517175 0.149211 35O 5s 1.892396 -1.594366 2.233804 0.777326 2.397409 -0.666640 35O 1pz -0.019009 -0.006825 -0.048920 -0.000826 -0.014073 -0.032425 35O 1px 0.057458 0.029751 -0.032538 -0.023683 0.001948 0.027838 35O 1py 0.013963 -0.002461 -0.032520 -0.044390 -0.038278 0.028540 35O 2pz -0.070750 -0.038478 -0.089351 0.047592 -0.000026 -0.089354 35O 2px 0.153336 0.043713 0.130282 0.053309 0.107093 -0.010851 35O 2py 0.008993 -0.039546 -0.021112 -0.056923 -0.087026 0.044554 35O 3pz 0.112752 -0.010728 0.695880 -0.325011 -0.327526 0.156763 35O 3px -0.816486 -1.553112 1.777577 0.489599 0.773439 -0.813556 35O 3py 0.030442 -0.437652 1.342293 0.628194 0.857763 -0.349215 35O 1dz2 0.000026 -0.004227 0.008289 0.002124 0.004350 -0.006868 35O 1dxz -0.001004 -0.000321 0.000687 -0.001393 0.003946 -0.001398 35O 1dyz 0.000059 0.000972 -0.001404 0.000928 0.001633 0.000633 35O 1dx2y2 0.005553 0.003588 -0.009105 -0.002283 -0.002922 0.002265 35O 1dxy -0.003101 0.004243 -0.011476 -0.005966 -0.005917 0.002518 35O 2dz2 0.003967 0.017389 -0.048108 -0.037240 -0.045814 0.034846 35O 2dxz -0.010536 0.005438 0.033759 -0.002989 0.011144 0.000775 35O 2dyz -0.008759 -0.013707 -0.011027 -0.010357 0.003272 -0.029651 35O 2dx2y2 -0.009642 -0.029582 0.038007 0.003795 0.016847 -0.012609 35O 2dxy -0.029916 -0.013539 0.053836 0.018490 0.011544 0.006612 35O 1f0 0.000237 -0.001156 0.000863 -0.000497 0.001865 -0.000303 35O 1f+1 0.000831 -0.000689 -0.003044 -0.000273 -0.002438 -0.001149 35O 1f-1 0.001232 -0.000888 -0.001012 -0.001423 0.000040 0.001693 35O 1f+2 -0.000617 0.001282 0.001414 0.001590 -0.000283 -0.001451 35O 1f-2 0.000525 -0.000148 -0.001210 0.000953 -0.000270 -0.001031 35O 1f+3 0.002323 0.000070 -0.001661 0.000507 -0.000645 -0.000601 35O 1f-3 -0.000291 0.000462 -0.004740 -0.001487 -0.003017 0.000289 246 247 248 249 250 251 0.91368 0.91626 0.92247 0.93991 0.95453 0.95711 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.001374 -0.000414 -0.002924 -0.000029 0.000228 -0.004434 0Cu 2s 0.004839 0.001873 0.012958 -0.002703 -0.001480 0.005813 0Cu 3s -0.010146 -0.002347 -0.017112 -0.004980 0.000535 -0.049465 0Cu 4s -0.028448 -0.013689 -0.095016 0.035980 0.013791 0.037466 0Cu 5s 0.134427 0.065186 0.841523 -0.929682 -0.252209 -2.476844 0Cu 6s 0.481902 0.019411 -0.116162 0.125642 0.013101 0.158650 0Cu 1pz 0.009357 -0.013056 -0.011151 -0.004880 0.005162 0.002533 0Cu 1px 0.006994 -0.003452 0.007234 -0.006603 -0.000902 0.002558 0Cu 1py -0.004560 0.003075 -0.000020 0.006739 0.003949 0.003772 0Cu 2pz -0.027555 0.039420 0.033321 0.014651 -0.014497 -0.008680 0Cu 2px -0.020636 0.010405 -0.020548 0.021237 0.003414 -0.005732 0Cu 2py 0.015410 -0.009187 -0.001467 -0.021054 -0.012613 -0.011777 0Cu 3pz -0.017817 0.005913 0.011824 0.005528 -0.019752 0.011415 0Cu 3px -0.009777 0.001962 -0.017628 -0.012765 -0.009846 -0.029988 0Cu 3py -0.020676 -0.002202 0.023919 0.003867 0.008461 0.000447 0Cu 1dz2 0.004647 -0.037345 0.018564 -0.043460 -0.024527 -0.053689 0Cu 1dxz -0.013572 0.020687 0.030583 -0.021701 0.006379 -0.081505 0Cu 1dyz -0.021044 0.002841 0.002181 -0.099119 0.008041 -0.000188 0Cu 1dx2y2 -0.010836 -0.001884 -0.057026 0.009840 0.001066 0.116821 0Cu 1dxy -0.051749 -0.003019 0.017547 -0.009991 0.004426 0.067401 0Cu 2dz2 0.000192 -0.040705 0.009177 -0.018060 -0.022327 -0.028286 0Cu 2dxz -0.008592 0.022914 0.013087 -0.013430 0.008466 -0.040601 0Cu 2dyz -0.005739 -0.011676 0.001080 -0.057484 0.004526 0.002667 0Cu 2dx2y2 -0.001958 -0.002868 -0.031082 0.001489 0.000244 0.057911 0Cu 2dxy -0.025803 -0.007986 0.009451 -0.001937 0.000305 0.043134 0Cu 3dz2 0.002500 0.237687 -0.016078 -0.012108 0.127162 0.142482 0Cu 3dxz 0.036902 -0.105849 -0.003267 0.067928 -0.066454 0.178118 0Cu 3dyz -0.057861 0.178710 0.003107 0.075199 -0.008876 0.013602 0Cu 3dx2y2 -0.034359 0.027953 0.079934 -0.013582 0.001433 -0.254297 0Cu 3dxy 0.048887 0.077260 -0.032008 -0.065580 0.011695 -0.191526 0Cu 4pz 0.702785 -0.625148 -0.602582 -0.269238 0.958515 -0.238023 0Cu 4px 0.447629 -0.175736 0.438716 0.122910 0.335694 1.064560 0Cu 4py 0.178552 0.189990 -0.466343 0.192001 -0.066849 0.236493 0Cu 4dz2 0.160356 -0.797224 -0.520468 -0.957933 -0.219776 -1.149641 0Cu 4dxz -0.386755 -0.341940 -0.215881 -0.019820 0.366167 -1.738708 0Cu 4dyz 1.340957 -4.602172 -1.226652 -2.402924 0.011850 0.228041 0Cu 4dx2y2 0.672677 -0.782362 -0.327509 0.538438 0.289056 2.470507 0Cu 4dxy -0.437630 -1.644228 -0.006865 -0.339934 0.007607 0.760880 0Cu 1f0 -0.000321 -0.000797 0.000003 -0.000790 -0.000257 -0.000598 0Cu 1f+1 -0.000606 0.000607 0.000644 0.000163 -0.000271 0.000187 0Cu 1f-1 -0.000412 -0.000853 0.000232 -0.000259 0.000173 0.000203 0Cu 1f+2 -0.000325 0.000261 0.000824 0.000094 0.000250 0.000678 0Cu 1f-2 -0.001135 0.001995 0.001118 0.001705 0.000582 -0.000075 0Cu 1f+3 -0.000280 -0.000579 0.000573 0.000075 -0.000263 0.000865 0Cu 1f-3 0.000715 -0.001705 -0.000263 -0.000661 -0.000300 0.000802 1Cu 1s -0.001355 0.000481 -0.003047 0.000050 -0.000532 -0.004096 1Cu 2s 0.004765 -0.002641 0.013405 -0.003088 0.001792 0.004071 1Cu 3s -0.010028 0.001948 -0.017996 -0.004594 -0.004083 -0.047970 1Cu 4s -0.028024 0.021927 -0.097416 0.038336 -0.010274 0.047345 1Cu 5s 0.151975 -0.213068 0.878015 -0.965329 0.076208 -2.527234 1Cu 6s 0.539755 0.057667 -0.086999 0.086708 -0.011469 0.215913 1Cu 1pz -0.009357 -0.014063 0.011292 0.004275 0.005409 -0.002368 1Cu 1px -0.007486 -0.002262 -0.007463 0.006853 -0.001087 -0.003498 1Cu 1py 0.004577 0.001373 -0.000121 -0.006744 0.003771 -0.004172 1Cu 2pz 0.027803 0.043189 -0.033924 -0.012925 -0.015068 0.008247 1Cu 2px 0.022176 0.006922 0.021228 -0.022042 0.003920 0.008437 1Cu 2py -0.015489 -0.004137 0.001869 0.021210 -0.012122 0.013149 1Cu 3pz 0.015733 -0.002492 -0.010368 -0.004461 -0.023017 -0.011749 1Cu 3px 0.009602 0.000228 0.017951 0.013012 -0.009034 0.032046 1Cu 3py 0.020722 0.000400 -0.023867 -0.005065 0.008882 -0.002336 1Cu 1dz2 0.004829 0.034457 0.020066 -0.047250 0.017853 -0.056410 1Cu 1dxz -0.012299 -0.012808 0.030602 -0.022763 -0.009432 -0.081931 1Cu 1dyz -0.022982 0.005938 0.001633 -0.101624 -0.009570 0.001817 1Cu 1dx2y2 -0.010512 0.012015 -0.056077 0.007500 0.008381 0.117450 1Cu 1dxy -0.051134 0.006086 0.017391 -0.012370 0.000395 0.067465 1Cu 2dz2 0.000959 0.039030 0.009992 -0.018617 0.018628 -0.030823 1Cu 2dxz -0.007572 -0.017804 0.013029 -0.014411 -0.009590 -0.039437 1Cu 2dyz -0.005680 0.015421 0.000111 -0.053446 -0.005438 0.002379 1Cu 2dx2y2 -0.001305 0.008987 -0.029983 0.000209 0.004364 0.056647 1Cu 2dxy -0.024053 0.010038 0.008881 -0.001865 0.002738 0.041161 1Cu 3dz2 0.001759 -0.234801 -0.020407 0.003494 -0.113261 0.160845 1Cu 3dxz 0.033842 0.087477 -0.004853 0.071730 0.073861 0.179012 1Cu 3dyz -0.047448 -0.186385 0.007915 0.089113 0.012352 0.013895 1Cu 3dx2y2 -0.036771 -0.050569 0.076822 -0.004669 -0.021309 -0.259887 1Cu 3dxy 0.048262 -0.087424 -0.031441 -0.054864 -0.026490 -0.186574 1Cu 4pz -0.668299 -0.528480 0.584348 0.227518 1.055413 0.212438 1Cu 4px -0.452656 -0.135666 -0.449844 -0.126297 0.288481 -1.119146 1Cu 4py -0.157111 0.068736 0.461351 -0.177471 -0.076862 -0.190066 1Cu 4dz2 0.188238 0.653818 -0.549855 -0.926028 0.083310 -1.201369 1Cu 4dxz -0.430175 0.441618 -0.202765 0.018525 -0.444302 -1.751988 1Cu 4dyz 1.461337 4.554983 -1.273611 -2.310820 -0.100357 0.108218 1Cu 4dx2y2 0.699937 0.947195 -0.328353 0.557208 -0.116902 2.516607 1Cu 4dxy -0.430427 1.667785 -0.024404 -0.283463 0.010955 0.709125 1Cu 1f0 0.000278 -0.000710 -0.000027 0.000824 -0.000108 0.000764 1Cu 1f+1 0.000624 0.000701 -0.000649 -0.000164 -0.000280 -0.000252 1Cu 1f-1 0.000520 -0.001035 -0.000281 0.000199 0.000100 -0.000198 1Cu 1f+2 0.000330 0.000452 -0.000811 -0.000094 0.000333 -0.000769 1Cu 1f-2 0.001228 0.002004 -0.001209 -0.001715 0.000543 -0.000109 1Cu 1f+3 0.000306 -0.000648 -0.000542 -0.000060 -0.000385 -0.000929 1Cu 1f-3 -0.000804 -0.001681 0.000308 0.000663 -0.000292 -0.000865 2C 1s 0.002099 -0.001964 -0.004163 -0.000041 -0.004237 -0.001079 2C 2s 0.005249 -0.003833 -0.009657 -0.000936 -0.011108 -0.001818 2C 3s -0.023152 -0.090321 0.020970 0.102300 0.064537 -0.063705 2C 4s 0.056562 0.597353 0.201178 -0.564331 -0.296005 0.384085 2C 5s -1.868583 3.004003 3.056916 -2.777840 0.170401 0.633655 2C 1pz -0.060451 0.013965 0.012033 0.000079 0.153546 0.010852 2C 1px -0.040336 -0.003275 -0.031595 0.044445 0.068677 -0.004990 2C 1py 0.043098 -0.028768 0.075640 -0.068956 -0.047392 0.024459 2C 2pz -0.317861 0.341683 0.072652 -0.065056 0.659446 0.214184 2C 2px 0.029821 0.066900 -0.245746 0.116669 0.197623 0.044492 2C 2py 0.263960 -0.012162 0.338659 -0.515013 -0.225459 0.239191 2C 3pz -0.659371 0.963067 0.876124 -0.691418 0.244191 0.096191 2C 3px 0.079640 -0.084337 -0.086993 -0.121911 0.129195 0.027192 2C 3py -0.078177 -0.045824 0.630157 -0.551107 -0.143886 0.255979 2C 1dz2 -0.000902 0.005279 0.006713 -0.003488 -0.009129 0.000132 2C 1dxz 0.007761 -0.005368 -0.001968 -0.006110 -0.008562 0.002495 2C 1dyz 0.000226 0.000486 -0.003136 0.001523 0.002498 -0.000483 2C 1dx2y2 0.003212 -0.000435 -0.000452 0.002585 -0.000608 -0.000098 2C 1dxy 0.001957 -0.000063 -0.001346 0.001392 0.001660 0.000152 2C 2dz2 0.066951 -0.112134 0.071864 -0.171436 0.289420 0.127971 2C 2dxz 0.009342 -0.122768 0.304399 -0.231285 -0.066098 0.071340 2C 2dyz -0.208871 0.006859 -0.136635 0.214598 0.763511 0.096863 2C 2dx2y2 -0.095863 0.025239 -0.319580 0.305188 0.240808 -0.071059 2C 2dxy -0.480563 0.367577 0.059311 0.258088 0.540373 -0.055180 2C 1f0 0.009951 -0.014089 -0.007243 -0.005215 -0.001347 0.003242 2C 1f+1 -0.019861 0.016452 -0.000284 0.012189 0.031640 0.000107 2C 1f-1 -0.001455 0.005451 0.007686 -0.020118 0.007860 0.012396 2C 1f+2 0.006879 -0.006208 0.011516 -0.009257 -0.026742 -0.004825 2C 1f-2 0.005160 0.009280 0.003632 -0.013625 -0.018189 0.003882 2C 1f+3 0.001370 -0.009810 0.001563 -0.000741 0.014340 0.003126 2C 1f-3 -0.003384 0.007678 -0.014404 0.011772 0.006459 -0.000955 3C 1s -0.002086 0.000128 -0.001073 0.000986 -0.006168 -0.000918 3C 2s -0.003166 0.000860 -0.002707 0.003259 -0.016601 -0.001245 3C 3s -0.062579 -0.070036 0.036690 -0.140188 0.094913 0.017227 3C 4s 0.554615 0.471883 -0.150024 0.729442 -0.285798 -0.145759 3C 5s 1.818795 1.226670 0.479327 1.982744 1.138988 -2.086097 3C 1pz 0.034627 -0.032373 0.117357 0.038921 0.023757 0.021058 3C 1px 0.093160 0.005488 0.001771 0.016201 0.024143 0.028695 3C 1py 0.050439 -0.000097 0.037430 0.030315 -0.078477 -0.010714 3C 2pz 0.344650 -0.085973 0.400927 0.401017 0.074836 0.105228 3C 2px 0.284776 0.039334 0.206504 0.174276 0.130599 0.105037 3C 2py 0.011399 -0.107565 0.255177 -0.072005 -0.323181 -0.131176 3C 3pz 0.298004 -0.165253 0.362656 0.318104 -0.159099 -0.035316 3C 3px 0.506706 0.368307 0.237100 0.092644 0.177607 0.028892 3C 3py -0.375122 -0.390554 0.051229 -0.463968 -0.625665 0.670978 3C 1dz2 -0.000196 0.001395 -0.002763 0.000313 -0.005591 0.001379 3C 1dxz -0.001863 0.000867 0.001029 0.001632 -0.003964 -0.001655 3C 1dyz 0.001344 -0.000603 0.005041 0.000318 0.002286 0.002066 3C 1dx2y2 -0.004949 0.002369 -0.001949 -0.006453 -0.000331 0.001833 3C 1dxy -0.000321 -0.005597 -0.002763 -0.000492 -0.000812 0.002056 3C 2dz2 0.243499 0.073387 0.263017 0.107315 -0.178302 0.002208 3C 2dxz 0.072956 -0.325377 0.215356 0.118187 -0.090492 0.095144 3C 2dyz 0.315073 0.065001 0.242630 0.280059 -0.453512 -0.187790 3C 2dx2y2 -0.234439 0.038576 -0.522570 -0.214006 -0.172681 -0.237705 3C 2dxy -0.198642 0.057974 0.101417 0.037331 -0.217364 -0.207632 3C 1f0 -0.012183 -0.005507 -0.016346 -0.015240 -0.005068 -0.007194 3C 1f+1 -0.007288 0.013829 -0.018480 -0.001620 -0.005165 -0.010467 3C 1f-1 0.008963 0.006980 0.005073 0.008139 -0.012384 -0.005294 3C 1f+2 -0.008854 -0.008872 -0.006593 -0.020623 0.006051 0.003362 3C 1f-2 0.007202 0.005016 0.012274 0.003206 -0.017495 -0.007103 3C 1f+3 -0.006586 -0.008934 -0.012444 0.004452 0.001885 -0.001421 3C 1f-3 0.008041 -0.006957 0.006826 0.008331 -0.016202 -0.005674 4C 1s 0.009555 0.001111 0.009934 0.000390 -0.003163 0.003494 4C 2s 0.024976 -0.000301 0.024927 0.002899 -0.013057 0.004611 4C 3s -0.097931 0.199217 -0.074479 -0.262133 0.199743 0.148490 4C 4s -0.205351 -1.220841 0.154971 1.452292 -0.715485 -0.601411 4C 5s -0.869150 -1.845183 -0.776701 6.064931 2.497802 0.954074 4C 1pz -0.018503 0.039220 0.002274 -0.025115 -0.021016 0.003899 4C 1px 0.021857 0.027004 -0.004350 0.009751 -0.022464 -0.006331 4C 1py -0.037219 0.040540 -0.047417 -0.022967 0.013354 -0.010135 4C 2pz -0.046396 -0.413420 -0.048676 0.043927 0.669852 0.181769 4C 2px -0.672884 0.738941 0.422596 0.266732 0.240701 -0.076591 4C 2py -0.309453 0.078596 0.118854 0.198065 0.524742 0.054409 4C 3pz -1.209271 1.431942 2.684091 -0.824647 -0.558299 0.925747 4C 3px -1.225426 0.884531 1.293309 0.073437 0.066357 -0.095889 4C 3py -1.351713 1.928519 1.983367 -0.271359 -0.173725 0.380113 4C 1dz2 0.001499 0.002246 0.000378 -0.010234 0.004031 0.001924 4C 1dxz -0.002562 0.013192 0.002128 -0.009931 -0.000698 0.000196 4C 1dyz -0.000823 0.000103 -0.000646 0.002283 0.012538 0.005569 4C 1dx2y2 0.001341 -0.008060 -0.003008 0.011160 -0.001994 0.000943 4C 1dxy -0.008279 0.002161 0.004367 0.007501 0.005643 0.001396 4C 2dz2 -0.001352 -0.338185 -0.188072 0.051465 0.109268 -0.117682 4C 2dxz -0.177355 0.270901 0.096186 -0.061956 0.003841 -0.068147 4C 2dyz 0.114018 -0.230929 -0.068422 0.201696 -0.184377 -0.121844 4C 2dx2y2 -0.079048 -0.060220 -0.234401 0.338512 0.349736 0.025879 4C 2dxy -0.440450 0.164654 0.187527 0.348617 0.190641 -0.116883 4C 1f0 -0.008100 0.018505 0.004876 -0.009866 0.005155 0.004819 4C 1f+1 0.006839 0.016186 -0.003385 -0.027536 -0.002468 0.011775 4C 1f-1 0.007046 -0.000542 -0.004900 -0.011589 0.007182 0.010147 4C 1f+2 0.011714 -0.033990 -0.014052 0.021254 -0.002796 -0.009710 4C 1f-2 -0.007559 0.008418 0.004439 0.003792 0.004960 0.001382 4C 1f+3 0.011419 -0.015913 -0.010103 -0.001946 -0.001654 0.000718 4C 1f-3 0.019206 -0.007497 -0.007491 -0.027553 -0.007190 0.011390 5C 1s 0.006720 0.005194 0.007471 -0.000488 0.005462 -0.000777 5C 2s 0.016700 0.012145 0.018898 -0.004266 0.010959 -0.005496 5C 3s 0.014232 0.054322 -0.001957 0.272694 0.050673 0.119058 5C 4s -0.359350 -0.808621 -0.427165 -1.288841 -0.361568 -0.418010 5C 5s -1.136429 -1.619749 -2.165343 -4.590328 -0.157365 4.120669 5C 1pz -0.006494 0.010924 -0.034762 0.022977 -0.049621 -0.002230 5C 1px -0.012004 -0.006802 -0.000490 0.028230 -0.017958 0.008481 5C 1py -0.025652 -0.018340 0.013949 -0.017803 0.011780 0.005507 5C 2pz -0.149046 -0.008659 0.095272 -0.203189 0.243866 0.174750 5C 2px 0.377013 -0.806172 -0.415391 0.047490 0.112859 0.269122 5C 2py 0.129810 0.160840 -0.018179 0.184537 -0.437562 -0.317824 5C 3pz 1.115578 0.813373 -0.221941 0.090717 0.519443 -0.663248 5C 3px 0.840223 -0.356370 -0.659777 0.553260 -0.125701 -0.285769 5C 3py -2.048927 -1.327809 0.072067 -0.393585 0.534794 0.715601 5C 1dz2 0.003148 0.009976 0.002342 0.002426 0.001251 -0.003375 5C 1dxz 0.004092 0.001857 -0.000289 0.006909 0.003651 -0.002902 5C 1dyz 0.005937 -0.003648 0.000432 0.003003 -0.015183 -0.004088 5C 1dx2y2 -0.001304 -0.006366 -0.004164 -0.013599 0.002633 0.006210 5C 1dxy -0.005262 0.004831 0.004450 -0.002449 -0.004800 0.001071 5C 2dz2 0.193285 0.065335 0.304655 0.253598 0.075997 -0.110756 5C 2dxz 0.139049 -0.171419 0.075735 0.214224 -0.031142 -0.030228 5C 2dyz 0.193871 0.118831 -0.100318 0.356324 0.020372 -0.097683 5C 2dx2y2 0.091707 -0.287998 -0.154057 -0.043699 0.119328 0.142860 5C 2dxy -0.143339 0.274539 0.117465 0.084673 0.106082 -0.017682 5C 1f0 0.007107 -0.006872 -0.002216 0.007928 -0.002361 -0.003130 5C 1f+1 0.000069 0.022652 0.016481 0.015354 0.002240 -0.000843 5C 1f-1 0.000001 -0.004326 -0.006299 -0.002651 0.001914 0.000149 5C 1f+2 -0.006227 0.006371 0.003813 -0.004595 -0.001449 -0.006971 5C 1f-2 -0.016963 0.008529 0.001096 -0.026776 0.000743 -0.006558 5C 1f+3 0.004451 0.024593 0.013736 0.023323 0.003799 0.001900 5C 1f-3 -0.003867 -0.007264 -0.003566 -0.025595 0.000073 0.001302 6C 1s 0.006346 -0.004708 0.007702 -0.000503 -0.005471 -0.000694 6C 2s 0.015814 -0.010656 0.019503 -0.004465 -0.011300 -0.005733 6C 3s 0.012900 -0.075775 -0.005183 0.278321 -0.035975 0.134925 6C 4s -0.326983 0.853978 -0.416468 -1.308199 0.294920 -0.482527 6C 5s -1.033738 1.890081 -2.214697 -4.548961 0.253474 4.201469 6C 1pz 0.007590 0.012091 0.035813 -0.020848 -0.049945 0.003038 6C 1px 0.007686 -0.002026 -0.001000 -0.032671 -0.018728 -0.004236 6C 1py 0.024424 -0.017864 -0.014996 0.015947 0.011345 -0.005621 6C 2pz 0.142609 0.050103 -0.101315 0.202012 0.243668 -0.225950 6C 2px -0.375127 -0.924123 0.442276 -0.093929 0.083581 -0.234405 6C 2py -0.122210 0.103812 0.021828 -0.172939 -0.428243 0.384968 6C 3pz -1.038558 1.111228 0.212199 -0.127743 0.575908 0.612773 6C 3px -0.811069 -0.414661 0.695097 -0.567447 -0.135037 0.361800 6C 3py 2.008407 -1.757827 -0.073742 0.374234 0.474186 -0.732841 6C 1dz2 0.003027 -0.010948 0.002504 0.002373 -0.001535 -0.003236 6C 1dxz 0.003665 -0.001109 -0.000585 0.007004 -0.003386 -0.002582 6C 1dyz 0.006093 0.004566 0.000161 0.002571 0.014952 -0.005669 6C 1dx2y2 -0.001143 0.007903 -0.004376 -0.013587 -0.002532 0.006085 6C 1dxy -0.005114 -0.004708 0.004601 -0.002832 0.004688 0.000805 6C 2dz2 0.189207 -0.103339 0.317935 0.247896 -0.082168 -0.116408 6C 2dxz 0.130996 0.238097 0.066552 0.219023 0.041688 -0.050497 6C 2dyz 0.186675 -0.113538 -0.104087 0.363105 -0.013376 -0.095992 6C 2dx2y2 0.088945 0.336385 -0.158551 -0.028336 -0.108214 0.139835 6C 2dxy -0.148512 -0.302354 0.124272 0.070885 -0.106187 0.011331 6C 1f0 -0.006866 -0.008785 0.002513 -0.008306 -0.002737 0.004473 6C 1f+1 0.000082 0.025680 -0.017009 -0.014558 0.002102 -0.000189 6C 1f-1 0.000132 -0.005093 0.006599 0.002262 0.001865 -0.000084 6C 1f+2 0.006068 0.007661 -0.003980 0.004745 -0.000704 0.006856 6C 1f-2 0.016433 0.011118 -0.001844 0.027594 0.002269 0.005642 6C 1f+3 -0.004222 0.028754 -0.014197 -0.023252 0.003449 -0.003215 6C 1f-3 0.003280 -0.007444 0.003366 0.025553 0.000935 -0.001181 7C 1s 0.009990 -0.000336 0.010015 -0.000022 0.003143 0.003094 7C 2s 0.026125 0.002024 0.025149 0.001849 0.012694 0.003384 7C 3s -0.097703 -0.188202 -0.078446 -0.262254 -0.189595 0.160569 7C 4s -0.274460 1.154028 0.186975 1.492176 0.684811 -0.651063 7C 5s -1.018204 1.706915 -0.750783 6.224931 -2.185064 1.056376 7C 1pz 0.017289 0.034671 -0.000972 0.024148 -0.021204 -0.004590 7C 1px -0.018915 0.028408 0.002193 -0.001585 -0.022931 0.009516 7C 1py 0.037067 0.041563 0.048117 0.023970 0.013458 0.006469 7C 2pz 0.057454 -0.347043 0.041012 -0.066338 0.642857 -0.198533 7C 2px 0.714247 0.644050 -0.423396 -0.259161 0.216496 0.053051 7C 2py 0.335642 0.084203 -0.124371 -0.209922 0.498431 -0.076477 7C 3pz 1.137701 1.238893 -2.671009 0.910549 -0.582583 -0.940753 7C 3px 1.264004 0.684683 -1.292181 -0.098013 0.005598 0.042520 7C 3py 1.349647 1.762883 -1.991466 0.333533 -0.202244 -0.381396 7C 1dz2 0.001720 -0.002503 0.000180 -0.010098 -0.004457 0.002297 7C 1dxz -0.002537 -0.011221 0.002008 -0.010194 0.000876 0.000573 7C 1dyz -0.000945 -0.000102 -0.000284 0.002045 -0.011983 0.005498 7C 1dx2y2 0.001086 0.007112 -0.002809 0.011305 0.002477 0.000731 7C 1dxy -0.008907 -0.002022 0.004195 0.008057 -0.005216 0.001812 7C 2dz2 0.006268 0.289089 -0.188833 0.064523 -0.117555 -0.112276 7C 2dxz -0.181559 -0.224054 0.100940 -0.074829 -0.002132 -0.056916 7C 2dyz 0.112104 0.193475 -0.065721 0.203323 0.187738 -0.136135 7C 2dx2y2 -0.082580 0.043760 -0.225301 0.341127 -0.332940 0.043128 7C 2dxy -0.461568 -0.160922 0.178540 0.359669 -0.184846 -0.092302 7C 1f0 0.007985 0.017142 -0.004872 0.009954 0.004703 -0.005673 7C 1f+1 -0.007266 0.014650 0.003559 0.028379 -0.002040 -0.011374 7C 1f-1 -0.007721 -0.000551 0.004970 0.011735 0.006527 -0.010352 7C 1f+2 -0.011604 -0.030034 0.013705 -0.021779 -0.002066 0.010787 7C 1f-2 0.008013 0.007202 -0.004134 -0.003761 0.004876 -0.001651 7C 1f+3 -0.011367 -0.013642 0.010199 0.001529 -0.000925 -0.000055 7C 1f-3 -0.020615 -0.007335 0.007911 0.027962 -0.006769 -0.010498 8C 1s -0.001944 0.000440 -0.001128 0.000764 0.006169 -0.001492 8C 2s -0.002822 0.000608 -0.002864 0.002647 0.016656 -0.002768 8C 3s -0.061712 0.066739 0.037304 -0.136105 -0.097557 0.024772 8C 4s 0.542940 -0.485796 -0.149821 0.712912 0.293289 -0.169165 8C 5s 1.695581 -1.815708 0.494614 2.041459 -1.214113 -1.980463 8C 1pz -0.036928 -0.031223 -0.120195 -0.037293 0.020822 -0.020494 8C 1px -0.089856 0.008655 0.001660 -0.018713 0.024575 -0.030251 8C 1py -0.050872 -0.012062 -0.037924 -0.025651 -0.077856 0.023311 8C 2pz -0.346114 -0.093144 -0.414860 -0.391821 0.059412 -0.100292 8C 2px -0.276221 0.088186 -0.201958 -0.183089 0.128100 -0.114560 8C 2py -0.018415 -0.144579 -0.260936 0.090293 -0.310776 0.184203 8C 3pz -0.316466 -0.108536 -0.376022 -0.296594 -0.166365 0.053392 8C 3px -0.470938 0.476670 -0.224504 -0.120082 0.188650 -0.059020 8C 3py 0.334104 -0.545475 -0.046783 0.490003 -0.649606 -0.619404 8C 1dz2 -0.000020 -0.001559 -0.002890 0.000214 0.005671 0.001286 8C 1dxz -0.001769 -0.001105 0.001014 0.001390 0.003969 -0.001910 8C 1dyz 0.001377 0.000080 0.005196 0.000321 -0.002244 0.002059 8C 1dx2y2 -0.004757 -0.003067 -0.002022 -0.006375 0.000184 0.002435 8C 1dxy -0.000338 0.007029 -0.003037 -0.000500 0.001147 0.001924 8C 2dz2 0.244684 -0.093358 0.268086 0.104099 0.176996 -0.023123 8C 2dxz 0.079079 0.371287 0.213104 0.099249 0.102469 0.075632 8C 2dyz 0.311616 -0.015436 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-0.643582 -0.592982 0.580883 34O 1dz2 0.002519 -0.005350 0.002993 0.000075 -0.000488 -0.003994 34O 1dxz -0.001650 -0.006643 -0.001651 -0.002535 0.001607 -0.000801 34O 1dyz -0.000042 -0.002098 0.000463 0.001251 -0.001993 -0.002859 34O 1dx2y2 0.005502 0.010470 -0.006448 -0.001160 -0.001495 0.004686 34O 1dxy 0.002790 -0.002224 0.001649 0.000512 -0.000182 -0.003387 34O 2dz2 -0.004294 0.060925 0.022958 -0.013533 -0.014612 -0.005363 34O 2dxz 0.014886 0.001357 -0.016834 -0.000778 0.010940 -0.007968 34O 2dyz 0.029542 -0.044919 -0.008354 0.013906 -0.014978 -0.030092 34O 2dx2y2 -0.015542 -0.057166 0.056750 0.026937 0.014409 -0.012828 34O 2dxy 0.017389 0.045336 -0.018270 -0.026098 -0.010565 0.008424 34O 1f0 -0.000454 -0.002509 0.000767 -0.000935 0.000383 -0.001830 34O 1f+1 0.000222 0.002908 -0.000474 -0.004315 -0.001498 -0.000469 34O 1f-1 -0.001262 0.000008 0.001417 0.000402 0.000597 -0.000210 34O 1f+2 -0.000277 -0.000816 0.002871 -0.000389 -0.000368 -0.001181 34O 1f-2 0.001021 -0.002310 0.001495 0.002157 0.001166 -0.001593 34O 1f+3 -0.001126 0.005323 -0.003086 -0.005539 -0.000546 0.000897 34O 1f-3 0.000579 -0.003273 0.002272 0.002409 0.000142 0.001503 35O 1s 0.012347 -0.005400 -0.012709 0.009759 0.003505 0.005845 35O 2s 0.025359 -0.012259 -0.026635 0.021349 0.007167 0.013790 35O 3s 0.034442 -0.000282 -0.036138 0.027877 0.008497 -0.017203 35O 4s -0.706535 0.224625 0.746756 -0.471191 -0.170167 -0.152636 35O 5s 3.064558 -0.712395 -2.457513 -0.615856 1.128939 0.575855 35O 1pz -0.006540 -0.000893 -0.011491 0.055380 -0.042621 0.012460 35O 1px -0.013198 -0.041371 0.036675 0.042859 0.007073 0.038001 35O 1py 0.013424 0.034179 0.026769 0.045701 -0.003806 0.038823 35O 2pz 0.018820 0.068354 -0.115002 0.156506 -0.153935 -0.002264 35O 2px 0.112241 -0.096541 -0.008377 -0.056520 0.045469 0.111410 35O 2py 0.123520 0.163942 -0.049162 0.025137 0.000836 0.083325 35O 3pz -0.037809 -0.214780 0.741379 -1.050959 0.752146 0.036447 35O 3px 1.449269 1.139795 -0.867114 -1.558855 0.647728 -0.280581 35O 3py 0.033945 -0.482556 0.235007 -0.901386 0.569913 -0.334856 35O 1dz2 0.004395 0.002885 -0.001390 -0.003448 0.001582 -0.000565 35O 1dxz -0.001381 -0.002094 0.001033 0.003627 -0.000209 0.000350 35O 1dyz -0.000405 -0.001896 -0.000581 0.003476 0.002110 0.001733 35O 1dx2y2 -0.009800 -0.004348 0.006856 0.003753 -0.003892 0.000593 35O 1dxy -0.005080 -0.002523 -0.000192 0.006250 -0.004312 0.002828 35O 2dz2 -0.052500 -0.001958 0.000117 0.054301 -0.024863 -0.010189 35O 2dxz -0.007911 0.017471 -0.004491 -0.026875 0.012399 0.000068 35O 2dyz -0.013252 -0.023223 0.033270 0.021729 0.007148 -0.001668 35O 2dx2y2 0.019102 0.011674 -0.019362 -0.028382 0.007732 0.001260 35O 2dxy 0.018062 0.006775 -0.035141 -0.035270 0.011051 0.001164 35O 1f0 -0.001846 -0.002399 0.001850 0.000696 -0.000620 -0.000077 35O 1f+1 -0.001606 0.000870 0.000241 0.005588 -0.002853 -0.002547 35O 1f-1 -0.003079 -0.001876 -0.000942 0.002820 -0.003100 0.001433 35O 1f+2 0.001323 0.001010 -0.000454 -0.002395 0.000915 0.000182 35O 1f-2 0.000496 0.001143 -0.001008 0.001547 -0.000274 0.000327 35O 1f+3 -0.000140 0.001159 0.001989 0.001788 0.000679 -0.000028 35O 1f-3 -0.000779 0.001101 0.001101 0.004660 -0.000229 -0.002339 252 253 254 255 256 257 0.95792 0.97397 0.97597 0.98802 0.99323 1.00236 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000163 -0.000720 0.002285 0.001663 -0.002004 -0.001065 0Cu 2s -0.001602 0.000448 -0.010540 -0.007668 0.006802 0.003470 0Cu 3s -0.000538 -0.008839 0.012703 0.009288 -0.015399 -0.008395 0Cu 4s 0.017688 0.014510 0.081772 0.062848 -0.045203 -0.020270 0Cu 5s -0.149980 -0.090851 -0.707443 -1.233453 -0.858393 -0.238545 0Cu 6s -0.589555 -0.104712 0.173674 -0.379806 0.475747 0.128712 0Cu 1pz -0.002488 -0.001425 0.005579 0.001317 0.006515 0.003229 0Cu 1px -0.004501 0.003721 -0.003244 -0.005394 -0.003055 0.001727 0Cu 1py 0.002999 -0.005538 0.001460 -0.000402 -0.001996 -0.010017 0Cu 2pz 0.008158 0.004453 -0.018447 -0.003981 -0.021613 -0.008577 0Cu 2px 0.013800 -0.012547 0.011042 0.017718 0.014584 -0.003945 0Cu 2py -0.007732 0.017345 -0.004633 0.001874 0.007096 0.030372 0Cu 3pz -0.008743 0.000619 0.016921 -0.000265 0.015375 -0.013359 0Cu 3px -0.000580 0.012533 -0.012968 -0.013273 -0.062053 -0.015736 0Cu 3py -0.022348 -0.003251 0.001017 -0.007254 -0.011355 0.007067 0Cu 1dz2 0.003363 -0.013351 -0.056522 0.007445 0.025973 0.032371 0Cu 1dxz 0.002035 -0.021339 -0.035043 -0.022686 0.020802 -0.054545 0Cu 1dyz -0.007649 0.027036 0.007195 -0.010410 0.056345 -0.036571 0Cu 1dx2y2 -0.000082 0.043474 -0.030632 0.036379 -0.025549 -0.025108 0Cu 1dxy 0.017880 0.004210 -0.002561 -0.004970 -0.012061 -0.004498 0Cu 2dz2 0.003323 -0.011835 -0.048422 0.015148 0.011450 0.028025 0Cu 2dxz 0.006099 -0.011341 -0.023844 -0.010902 0.015800 -0.048669 0Cu 2dyz -0.007774 0.004685 -0.007200 -0.000796 0.037446 -0.026900 0Cu 2dx2y2 -0.004727 0.024193 -0.034529 0.017984 -0.013458 -0.019250 0Cu 2dxy 0.016038 -0.008546 -0.010648 -0.006110 -0.007957 -0.001953 0Cu 3dz2 -0.018984 0.069683 0.254601 -0.129489 -0.001421 -0.144583 0Cu 3dxz -0.052024 0.042777 0.084979 0.010931 -0.049426 0.273351 0Cu 3dyz 0.052308 0.027181 0.112095 -0.040395 -0.148031 0.121245 0Cu 3dx2y2 0.052251 -0.091129 0.239472 -0.024510 0.009323 0.075278 0Cu 3dxy -0.088211 0.077529 0.107058 0.047672 0.033308 -0.009458 0Cu 4pz 0.146466 -0.119273 -0.133286 0.082907 0.080886 0.483469 0Cu 4px -0.219363 -0.047043 -0.034933 0.096438 1.001300 0.509515 0Cu 4py 0.975843 -0.148257 -0.008252 0.176580 0.158788 -0.682803 0Cu 4dz2 -0.194621 -0.100833 0.119625 -0.223695 -0.386046 -0.265316 0Cu 4dxz 0.010775 -0.253537 -0.298387 0.139789 -0.913514 0.057124 0Cu 4dyz -0.153621 0.455752 0.528085 -0.532627 0.639133 0.345306 0Cu 4dx2y2 -0.031865 0.148942 1.150122 -0.466307 1.066747 0.306144 0Cu 4dxy 0.436217 0.112776 0.808300 -0.272164 0.224624 -0.290811 0Cu 1f0 -0.000019 0.000054 -0.000909 -0.000876 -0.001420 0.000120 0Cu 1f+1 0.000214 0.000136 0.001119 0.000342 0.001533 -0.000506 0Cu 1f-1 -0.000192 -0.000276 0.000153 0.000047 0.000245 0.000544 0Cu 1f+2 0.000767 -0.000550 -0.000165 0.001481 0.002332 0.001167 0Cu 1f-2 -0.000071 -0.000022 0.000727 0.000390 0.000698 0.000517 0Cu 1f+3 0.000710 -0.000316 0.000263 0.001653 0.002651 0.000112 0Cu 1f-3 -0.000313 -0.000644 0.000286 0.000591 0.001488 -0.000123 1Cu 1s 0.000014 -0.001330 -0.002013 -0.001455 -0.002343 -0.000623 1Cu 2s 0.001440 0.003291 0.009624 0.006784 0.008320 0.001204 1Cu 3s 0.002625 -0.012212 -0.010630 -0.007994 -0.017354 -0.006316 1Cu 4s -0.019850 -0.009083 -0.077016 -0.055910 -0.056541 -0.001442 1Cu 5s 0.277531 0.160488 0.639277 1.210818 -0.739286 -0.273805 1Cu 6s 0.567466 -0.136176 -0.171040 0.349429 0.473305 0.208487 1Cu 1pz -0.002329 0.002908 0.005402 0.002103 -0.006037 0.016091 1Cu 1px -0.004456 -0.005105 -0.002219 -0.005038 0.003101 0.004677 1Cu 1py 0.003250 0.005587 0.000035 -0.001478 0.002078 0.003203 1Cu 2pz 0.007716 -0.009386 -0.018063 -0.006540 0.020062 -0.049214 1Cu 2px 0.013800 0.017136 0.007683 0.016838 -0.014433 -0.015305 1Cu 2py -0.008422 -0.017605 -0.000173 0.005335 -0.007372 -0.012403 1Cu 3pz -0.009135 0.004320 0.018909 0.001058 -0.013946 -0.004808 1Cu 3px -0.002205 -0.016538 -0.010457 -0.015829 0.058729 0.010789 1Cu 3py -0.023944 0.003909 0.000273 -0.008858 0.011665 0.030038 1Cu 1dz2 -0.000235 0.003128 0.053404 -0.010331 0.031041 -0.013800 1Cu 1dxz 0.002449 -0.008967 0.033744 0.018998 0.024354 0.010191 1Cu 1dyz 0.009089 0.023988 -0.023392 0.002090 0.059531 -0.000661 1Cu 1dx2y2 -0.006115 0.051341 0.023146 -0.036482 -0.026495 0.042597 1Cu 1dxy -0.017601 0.005871 -0.001299 0.007548 -0.011006 -0.086496 1Cu 2dz2 -0.001746 0.001458 0.047519 -0.016050 0.013505 -0.011785 1Cu 2dxz -0.003686 -0.002695 0.022519 0.008104 0.017532 0.010516 1Cu 2dyz 0.008196 0.004724 0.000689 -0.004333 0.037006 -0.000582 1Cu 2dx2y2 0.001437 0.033452 0.029284 -0.018984 -0.012657 0.032029 1Cu 2dxy -0.015768 -0.004917 0.010264 0.008362 -0.007323 -0.072381 1Cu 3dz2 0.012207 -0.000924 -0.262239 0.129138 -0.016145 0.070451 1Cu 3dxz 0.040402 0.012895 -0.080683 -0.002177 -0.053225 -0.050415 1Cu 3dyz -0.052511 -0.005661 -0.102950 0.063211 -0.165555 0.020895 1Cu 3dx2y2 -0.036322 -0.166166 -0.216110 0.038887 -0.004499 -0.176626 1Cu 3dxy 0.090740 0.037833 -0.115325 -0.059048 0.020124 0.392308 1Cu 4pz 0.155609 0.070276 -0.180029 0.094535 -0.086705 0.875770 1Cu 4px -0.168028 0.036785 -0.040219 0.154193 -0.973937 0.120395 1Cu 4py 1.029488 0.136714 -0.056192 0.164570 -0.170203 -0.682879 1Cu 4dz2 0.272123 -0.117673 -0.133781 0.230550 -0.348110 -0.267706 1Cu 4dxz 0.061853 -0.179714 0.351229 -0.107235 -0.844078 -0.691466 1Cu 4dyz 0.188404 0.390558 -0.734949 0.440870 0.580215 -0.867320 1Cu 4dx2y2 -0.107479 -0.117423 -1.134818 0.417797 0.930583 0.192027 1Cu 4dxy -0.439955 -0.063934 -0.816751 0.262925 0.159599 0.039826 1Cu 1f0 -0.000126 -0.000366 -0.000950 -0.000946 0.001272 0.000757 1Cu 1f+1 0.000206 0.000175 0.001174 0.000453 -0.001392 -0.000693 1Cu 1f-1 -0.000300 0.000305 0.000112 0.000027 -0.000173 0.000666 1Cu 1f+2 0.000785 0.000552 -0.000344 0.001585 -0.002222 -0.000387 1Cu 1f-2 -0.000113 0.000262 0.000734 0.000404 -0.000605 0.000356 1Cu 1f+3 0.000762 0.000414 0.000257 0.001817 -0.002436 -0.001092 1Cu 1f-3 -0.000300 0.000719 0.000197 0.000638 -0.001364 0.000370 2C 1s -0.006379 -0.002829 0.001817 0.002090 -0.003688 0.004633 2C 2s -0.016998 -0.004192 0.004629 0.003186 -0.010902 0.010376 2C 3s 0.093719 0.052365 0.000211 0.038738 -0.010702 0.019920 2C 4s -0.264209 -0.360580 -0.049141 -0.247867 0.375326 -0.320701 2C 5s 0.995394 -4.011959 -0.299508 -0.697792 3.505067 -1.749807 2C 1pz 0.072701 0.068924 -0.038704 -0.064869 0.054578 -0.060179 2C 1px 0.034700 -0.007880 -0.030083 0.071974 0.044206 0.010089 2C 1py 0.037788 0.095544 0.002501 -0.014497 -0.032170 -0.022355 2C 2pz 0.327152 0.327248 -0.041254 -0.333996 0.282715 -0.428528 2C 2px 0.115443 -0.092944 -0.576646 0.008292 0.179838 0.015784 2C 2py 0.152420 0.484997 -0.108607 -0.211930 -0.121645 -0.235678 2C 3pz 0.594850 -0.850768 -0.171920 -0.602689 0.852513 -0.787959 2C 3px 0.231134 -0.407848 0.001137 0.650151 0.675598 -0.071948 2C 3py -0.089465 -0.092254 0.110163 -0.071499 0.040554 -0.122481 2C 1dz2 0.003602 -0.003944 0.006633 0.001410 -0.002506 -0.000517 2C 1dxz -0.000279 -0.002411 -0.002572 -0.001923 -0.001608 0.000441 2C 1dyz -0.002749 -0.008201 -0.002559 0.002185 0.004590 0.002092 2C 1dx2y2 0.005553 0.000942 -0.003852 0.001448 0.002507 0.000387 2C 1dxy 0.001345 -0.002333 0.000429 -0.001085 0.002929 -0.001698 2C 2dz2 0.282322 0.624033 -0.310321 -0.402405 -0.130450 -0.264400 2C 2dxz 0.066996 0.474688 0.383557 0.136410 -0.180061 -0.098856 2C 2dyz 0.468556 0.546287 -0.341969 -0.150459 0.150767 -0.214176 2C 2dx2y2 0.099751 -0.456028 -0.276881 0.307164 0.373253 0.100684 2C 2dxy 0.166411 0.050728 0.492551 -0.136065 0.139247 -0.225684 2C 1f0 0.000717 -0.003304 -0.021271 0.006071 0.005967 0.004372 2C 1f+1 0.012404 0.007739 0.007747 -0.010265 0.009035 -0.010628 2C 1f-1 0.006702 0.014941 0.003861 -0.011563 0.003223 -0.013127 2C 1f+2 -0.016108 -0.001243 0.019503 -0.000079 -0.018123 0.003803 2C 1f-2 -0.011834 -0.015887 0.000295 0.003266 0.001432 0.004732 2C 1f+3 0.015283 0.029735 -0.015191 -0.006487 -0.005573 -0.005108 2C 1f-3 -0.001683 -0.029271 -0.009652 0.008877 0.019748 0.005611 3C 1s 0.004222 0.001807 0.000727 -0.001378 0.003064 0.002840 3C 2s 0.011119 0.003641 0.002192 -0.002656 0.003735 -0.000319 3C 3s -0.061095 -0.056543 -0.004466 -0.011700 0.058518 0.171522 3C 4s 0.264571 0.332642 -0.041627 0.093277 -0.295532 -0.870201 3C 5s -0.129407 2.564743 -0.450274 0.135701 2.449489 -0.447529 3C 1pz 0.046640 -0.036017 -0.023161 -0.020712 -0.058284 -0.128469 3C 1px 0.010587 -0.021101 0.034903 0.059645 -0.013552 -0.076865 3C 1py 0.169516 0.051554 0.009054 -0.017365 0.072833 0.041139 3C 2pz 0.230099 -0.186571 -0.168320 0.129551 -0.440605 -0.807655 3C 2px -0.007812 -0.044031 0.336323 -0.181715 -0.215056 -0.442403 3C 2py 0.683523 0.160965 0.045990 -0.216853 0.597295 0.675220 3C 3pz 0.166040 0.252154 -0.152769 -0.301648 -0.070817 -0.824403 3C 3px -0.002533 0.201301 0.138073 0.656619 0.130345 -0.504180 3C 3py 0.254499 -0.542154 0.206535 -0.080028 -0.297732 0.342186 3C 1dz2 -0.004962 -0.000640 0.001879 0.000706 -0.000623 -0.002273 3C 1dxz 0.000751 0.001665 -0.001531 -0.000218 0.000789 -0.001213 3C 1dyz 0.004201 -0.002799 0.001027 -0.001398 -0.004175 -0.011354 3C 1dx2y2 -0.010923 -0.004019 0.002132 0.000009 -0.002649 0.005151 3C 1dxy -0.002005 -0.003427 -0.003967 0.004755 -0.003663 -0.001757 3C 2dz2 0.410951 0.156696 0.335480 -0.217741 0.159933 -0.161629 3C 2dxz 0.137187 -0.191562 -0.390359 0.146236 -0.348449 -0.564498 3C 2dyz 0.847433 0.284572 -0.122533 0.031170 0.560918 0.404969 3C 2dx2y2 -0.001462 0.339854 -0.190242 0.130656 0.541444 0.853157 3C 2dxy 0.298447 0.246207 0.036719 -0.492782 0.371033 0.506806 3C 1f0 -0.001583 0.006330 -0.010584 0.002324 0.015185 0.031888 3C 1f+1 0.000268 0.019261 0.009905 -0.005414 0.026347 0.037617 3C 1f-1 0.016649 0.009153 0.001384 -0.004489 0.011745 0.007453 3C 1f+2 -0.011914 -0.007810 -0.000201 0.000733 -0.002857 0.007749 3C 1f-2 0.030630 0.008190 -0.003652 -0.003821 0.015237 0.007233 3C 1f+3 -0.014191 -0.002202 -0.021594 0.008415 -0.007805 0.001054 3C 1f-3 0.028408 0.008176 -0.008527 -0.003849 0.013919 0.005500 4C 1s 0.005010 -0.008207 0.002290 -0.005552 0.003690 -0.008667 4C 2s 0.009722 -0.025521 0.008251 -0.012130 0.008088 -0.019573 4C 3s 0.064314 0.380592 -0.155758 -0.105381 0.009460 -0.103408 4C 4s -0.438915 -2.109469 0.657875 1.179712 0.676998 1.267684 4C 5s -0.159474 3.132285 -0.416222 1.144536 -1.424741 2.080539 4C 1pz -0.008880 0.036025 0.015283 0.010981 0.003273 -0.009706 4C 1px 0.005338 0.004123 -0.083689 -0.041772 -0.023734 0.034877 4C 1py -0.054316 0.026216 -0.038383 -0.007688 -0.016950 -0.004994 4C 2pz 0.424173 0.802157 -0.184111 -0.368469 0.121852 -0.276232 4C 2px 0.220721 0.199467 0.136905 0.212599 -0.073012 0.067615 4C 2py 0.304898 0.512001 -0.067355 -0.121472 0.045309 -0.151150 4C 3pz -0.728525 -2.948621 -0.096294 -0.217123 2.251234 -0.380042 4C 3px 0.136245 -0.180347 0.623286 0.034294 -0.027505 0.035635 4C 3py 0.460468 -2.187293 0.001555 -0.077282 1.837500 -0.720625 4C 1dz2 -0.002101 0.002649 -0.001262 -0.005144 0.000320 -0.001411 4C 1dxz -0.001199 0.002545 -0.000527 -0.000555 -0.002463 -0.006932 4C 1dyz 0.015650 -0.001422 -0.005645 -0.005995 0.006577 -0.007593 4C 1dx2y2 -0.003646 -0.003971 -0.000101 0.002064 0.001166 0.006734 4C 1dxy 0.005172 -0.001827 0.008114 0.009024 0.004663 -0.000918 4C 2dz2 -0.177170 0.012986 -0.024103 0.054434 -0.025288 0.121590 4C 2dxz -0.034989 -0.015880 0.022360 -0.027255 -0.014961 -0.034416 4C 2dyz -0.054870 0.162370 0.015542 0.009376 -0.320263 0.204902 4C 2dx2y2 0.023096 -0.001955 -0.176845 -0.097668 -0.016785 0.032431 4C 2dxy 0.014690 0.083508 0.275402 0.352764 -0.099781 0.189485 4C 1f0 0.001899 0.003964 0.008821 -0.002159 0.005803 -0.006644 4C 1f+1 0.001149 0.003481 -0.017942 -0.009001 0.010016 -0.008555 4C 1f-1 0.002232 0.019646 -0.008112 -0.013841 -0.000967 -0.011410 4C 1f+2 -0.002265 -0.014921 -0.007005 0.004188 -0.003444 0.010455 4C 1f-2 0.004162 0.008028 -0.005614 0.000861 -0.002075 0.000337 4C 1f+3 -0.003006 -0.001288 -0.012010 -0.001034 0.000711 0.000693 4C 1f-3 -0.000921 0.004196 -0.014089 -0.010498 0.007601 -0.009754 5C 1s 0.003085 0.006666 -0.003397 0.001328 0.002358 -0.008995 5C 2s 0.012881 0.018977 -0.008565 0.002184 0.011894 -0.016969 5C 3s -0.203403 -0.202674 0.033793 0.073103 -0.419652 -0.398291 5C 4s 0.744599 0.857361 0.028861 -0.620960 3.012196 3.938568 5C 5s -2.451862 -2.050353 0.557242 -0.078239 -0.729499 2.467110 5C 1pz -0.017937 -0.017181 0.010982 0.030274 -0.012923 -0.028746 5C 1px -0.006177 -0.015430 0.035326 -0.066799 -0.027923 -0.020292 5C 1py -0.025938 0.012868 -0.001637 -0.018052 0.055769 0.047385 5C 2pz -0.472296 -0.257160 0.092373 -0.000511 -0.365744 -0.374060 5C 2px -0.162455 -0.257463 -0.161896 0.338989 -0.295124 -0.224825 5C 2py 0.701444 0.503703 -0.072660 -0.089760 0.661040 0.742159 5C 3pz 0.045286 1.178858 -0.217010 0.122262 1.478691 0.468504 5C 3px 0.637749 0.785949 0.116693 0.076809 0.831927 0.219855 5C 3py -0.385788 -2.019143 0.317802 0.143959 -2.017680 0.319591 5C 1dz2 0.001147 -0.000978 -0.000628 -0.003452 -0.006192 -0.003838 5C 1dxz -0.000848 -0.000110 -0.002598 0.011047 -0.008950 -0.008392 5C 1dyz 0.013344 0.000141 0.004380 -0.000421 -0.000055 -0.003516 5C 1dx2y2 0.003467 0.000459 0.000471 0.001409 0.015726 0.021945 5C 1dxy 0.003876 -0.001493 -0.002489 -0.000149 0.005664 0.007191 5C 2dz2 0.314849 0.082037 0.063189 -0.247174 -0.042323 -0.254226 5C 2dxz 0.269627 -0.041717 -0.109786 0.340275 0.035151 -0.076398 5C 2dyz -0.099779 0.089368 -0.087737 0.127015 -0.116448 -0.159312 5C 2dx2y2 -0.018778 0.011292 -0.069689 0.095899 -0.069520 -0.099965 5C 2dxy -0.098495 0.037884 0.059399 0.104189 -0.046497 -0.097425 5C 1f0 0.007810 0.003485 -0.009997 0.003076 0.009991 0.011451 5C 1f+1 0.002469 -0.000019 0.004764 -0.002517 -0.004989 -0.013570 5C 1f-1 -0.001821 0.000798 0.000144 0.001839 0.001859 0.004058 5C 1f+2 0.006513 0.007983 0.008973 -0.009901 0.020345 0.020621 5C 1f-2 -0.000669 0.007557 0.006278 -0.013416 0.020506 0.028176 5C 1f+3 -0.003404 -0.002411 0.013315 -0.008346 -0.018624 -0.031424 5C 1f-3 0.001531 0.002002 0.006973 -0.009388 0.012301 0.020485 6C 1s -0.002960 0.007538 0.001144 -0.001950 0.002292 0.014761 6C 2s -0.012324 0.020987 0.001532 -0.004505 0.011699 0.028230 6C 3s 0.190269 -0.199677 0.071480 -0.023329 -0.418064 0.525640 6C 4s -0.688095 0.774517 -0.528894 0.335436 3.001837 -4.399440 6C 5s 2.326750 -2.155611 0.060939 0.272563 -0.746870 -3.912692 6C 1pz -0.017930 0.020587 0.003417 0.026807 0.013271 -0.029081 6C 1px -0.005608 0.024969 0.029315 -0.072743 0.029750 -0.003611 6C 1py -0.026442 -0.012450 0.008676 -0.014040 -0.054559 0.064477 6C 2pz -0.469837 0.256160 -0.028979 -0.049785 0.366063 -0.594218 6C 2px -0.137019 0.213919 -0.244989 0.287542 0.308252 -0.180300 6C 2py 0.689331 -0.480174 0.141963 0.001955 -0.662940 0.986853 6C 3pz 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0.000497 0.001804 -0.001601 0.003970 6C 1f+2 0.005800 -0.004987 0.012696 -0.007707 -0.020049 0.026156 6C 1f-2 -0.001735 -0.005711 0.010241 -0.011121 -0.020750 0.035511 6C 1f+3 -0.003037 0.005217 0.009515 -0.010135 0.018655 -0.047133 6C 1f-3 0.000887 0.000032 0.009392 -0.008312 -0.012059 0.034320 7C 1s -0.005241 -0.008079 -0.000471 0.005316 0.003852 0.005311 7C 2s -0.010218 -0.025894 -0.001984 0.011992 0.008331 0.015268 7C 3s -0.061526 0.416699 0.029440 0.078607 0.018798 -0.127829 7C 4s 0.416316 -2.307170 0.027758 -1.054227 0.614093 0.351315 7C 5s 0.005847 3.116792 -0.163386 -1.109450 -1.491065 -1.192859 7C 1pz -0.010108 -0.027120 0.027169 0.013492 0.000839 0.042753 7C 1px 0.005438 -0.033604 -0.078424 -0.042414 0.012436 -0.020146 7C 1py -0.055453 -0.036483 -0.029903 -0.008051 0.013125 -0.010074 7C 2pz 0.422759 -0.861134 0.074883 -0.311862 -0.129980 0.225996 7C 2px 0.217967 -0.147992 0.173982 0.218685 0.073589 -0.174400 7C 2py 0.303252 -0.530526 0.091098 -0.087575 -0.049937 0.097103 7C 3pz -0.682790 2.860858 -0.719659 -0.172443 -2.293305 -0.025026 7C 3px 0.123183 0.279671 0.590782 0.020093 0.132538 -0.572087 7C 3py 0.475720 2.103635 -0.421921 -0.076405 -1.826529 -0.525956 7C 1dz2 0.002144 0.003329 0.000177 0.004554 0.000809 -0.002194 7C 1dxz 0.001531 0.002401 -0.000889 0.000118 -0.002651 -0.002858 7C 1dyz -0.015896 0.000990 0.005132 0.005467 0.007232 -0.001016 7C 1dx2y2 0.003307 -0.003830 0.002207 -0.001437 0.001262 0.002945 7C 1dxy -0.005127 -0.004629 -0.006818 -0.008865 0.003386 0.000350 7C 2dz2 0.184000 0.017918 0.024061 -0.038291 -0.039169 -0.058433 7C 2dxz 0.037599 -0.018815 -0.026550 0.025908 -0.001668 0.059936 7C 2dyz 0.052835 0.151488 -0.021354 0.011779 -0.313843 0.106311 7C 2dx2y2 -0.032078 0.062906 0.169737 0.108202 0.003021 -0.153651 7C 2dxy -0.010669 -0.012661 -0.255192 -0.335246 -0.137610 0.018728 7C 1f0 0.001599 -0.001278 0.010779 -0.001442 -0.004986 0.001668 7C 1f+1 0.001261 -0.008792 -0.014520 -0.007330 -0.011623 0.001933 7C 1f-1 0.002232 -0.022184 -0.001108 -0.012460 0.000423 0.008938 7C 1f+2 -0.002002 0.012412 -0.011881 0.002474 0.003292 0.003046 7C 1f-2 0.004299 -0.009494 -0.003397 0.001228 0.001486 0.000982 7C 1f+3 -0.002861 -0.002313 -0.011822 -0.001094 -0.001206 0.003894 7C 1f-3 -0.000877 -0.008400 -0.011031 -0.009126 -0.008539 0.003875 8C 1s -0.004192 0.001381 -0.001789 0.000853 0.003092 -0.008015 8C 2s -0.011106 0.002569 -0.004285 0.001656 0.003791 -0.012926 8C 3s 0.062413 -0.052739 0.014309 0.009615 0.058273 -0.212531 8C 4s -0.270820 0.334673 -0.004217 -0.078279 -0.292097 1.442570 8C 5s 0.232896 2.601536 -0.218143 -0.387233 2.463072 3.692655 8C 1pz 0.049319 0.024088 -0.034922 -0.022370 0.053898 -0.102987 8C 1px 0.010668 0.032645 0.026037 0.057116 0.019646 -0.053122 8C 1py 0.169034 -0.044780 0.034863 -0.004580 -0.072828 0.132276 8C 2pz 0.246617 0.120440 -0.241688 0.098229 0.432390 -0.719922 8C 2px -0.009685 0.123256 0.292332 -0.204509 0.218317 -0.512541 8C 2py 0.672817 -0.129114 0.175687 -0.136275 -0.601747 1.297781 8C 3pz 0.169272 -0.310541 -0.084707 -0.275414 0.041112 -0.860747 8C 3px -0.021723 -0.128551 0.175849 0.677714 -0.095098 -0.579048 8C 3py 0.281912 0.591953 0.096327 -0.100773 0.300785 1.381065 8C 1dz2 0.004886 -0.001342 -0.001492 -0.000434 -0.000808 0.002435 8C 1dxz -0.000601 0.002039 0.000949 -0.000098 0.000910 -0.000601 8C 1dyz -0.004324 -0.002694 -0.000040 0.001519 -0.003987 0.006133 8C 1dx2y2 0.011001 -0.004500 -0.000427 0.000733 -0.002686 0.000779 8C 1dxy 0.001848 -0.002330 0.004966 -0.004278 -0.003814 0.001330 8C 2dz2 -0.412997 0.058554 -0.386429 0.185751 0.156378 -0.055685 8C 2dxz -0.141846 -0.062175 0.451314 -0.131109 -0.331284 0.383029 8C 2dyz -0.841480 0.287067 -0.027309 -0.113673 0.558746 -0.870738 8C 2dx2y2 0.016267 0.358102 0.052528 -0.183030 0.535137 -0.636063 8C 2dxy -0.282062 0.238420 -0.144273 0.442158 0.399285 -0.556932 8C 1f0 -0.001877 -0.009036 -0.006866 0.003645 -0.015955 0.028878 8C 1f+1 -0.000583 -0.014623 0.016449 -0.003418 -0.025470 0.021927 8C 1f-1 0.016897 -0.008152 0.005417 -0.002753 -0.012003 0.014919 8C 1f+2 -0.012187 0.007735 -0.002366 -0.000095 0.003500 0.010064 8C 1f-2 0.029556 -0.008181 0.000915 -0.000803 -0.015152 0.027431 8C 1f+3 -0.014434 -0.003811 -0.022756 0.007424 0.007658 -0.014281 8C 1f-3 0.028451 -0.010126 -0.004069 -0.001182 -0.014389 0.022690 9C 1s 0.006289 -0.003408 -0.000560 -0.001474 -0.003840 0.000118 9C 2s 0.016763 -0.005607 -0.002374 -0.001693 -0.011252 -0.000035 9C 3s -0.091045 0.048725 -0.008236 -0.039421 -0.012345 0.030414 9C 4s 0.251101 -0.325366 0.081451 0.211634 0.387803 -0.158842 9C 5s -0.958293 -3.775346 1.040249 0.638647 3.569432 0.666483 9C 1pz 0.070037 -0.083595 -0.006741 -0.058328 -0.056685 0.031404 9C 1px 0.038430 0.002306 -0.032299 0.072848 -0.043415 0.020183 9C 1py 0.038895 -0.091700 0.024550 -0.005424 0.030366 -0.047201 9C 2pz 0.320314 -0.357503 0.123197 -0.290671 -0.279036 0.264530 9C 2px 0.130466 -0.068893 -0.573708 0.020022 -0.228687 0.155139 9C 2py 0.157953 -0.509425 0.021063 -0.162337 0.096489 -0.172119 9C 3pz 0.572553 0.721246 -0.266058 -0.588902 -0.875345 -0.193249 9C 3px 0.251553 0.460901 -0.113070 0.665940 -0.671354 0.132527 9C 3py -0.084489 0.126773 0.068223 -0.032779 -0.055041 -0.139470 9C 1dz2 -0.003618 -0.005962 -0.005076 -0.001318 -0.002733 0.005189 9C 1dxz 0.000180 -0.001547 0.003161 0.001985 -0.001308 0.002750 9C 1dyz 0.002695 -0.007211 0.004526 -0.001935 0.004612 -0.003234 9C 1dx2y2 -0.005612 0.002076 0.003575 -0.001814 0.002592 -0.000888 9C 1dxy -0.001385 -0.002467 0.000085 0.001061 0.003132 -0.003326 9C 2dz2 -0.277705 0.715877 0.117948 0.370584 -0.088093 0.040746 9C 2dxz -0.064533 0.353219 -0.493377 -0.146092 -0.226441 0.191335 9C 2dyz -0.467559 0.655443 0.155224 0.101278 0.156767 -0.275951 9C 2dx2y2 -0.107407 -0.363261 0.401803 -0.307313 0.367850 -0.131244 9C 2dxy -0.165489 -0.087765 -0.500834 0.127593 0.124011 -0.194245 9C 1f0 0.000951 -0.002656 -0.022015 0.007030 -0.006622 0.001705 9C 1f+1 0.012038 -0.005989 0.009763 -0.009265 -0.009323 0.012277 9C 1f-1 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-1.445949 -1.579896 30O 1pz 0.004478 -0.012928 0.006245 0.057547 0.004226 -0.000392 30O 1px 0.025863 0.009436 -0.006934 -0.009037 0.043054 0.024741 30O 1py -0.041592 0.021189 -0.007611 -0.042546 0.027768 0.018136 30O 2pz 0.005367 0.013729 0.101660 0.073080 0.093094 0.017216 30O 2px 0.113963 0.035265 -0.028571 0.057092 0.075127 -0.014543 30O 2py -0.136002 0.007448 -0.060289 -0.069440 -0.025464 0.082974 30O 3pz -0.763836 -0.219135 -0.500580 -0.185581 -0.096349 0.728421 30O 3px 0.104159 -0.215945 -0.327099 0.325636 -0.943110 -0.718871 30O 3py 1.110738 -0.012803 0.287281 0.766288 -0.104431 -1.316723 30O 1dz2 0.000539 0.001111 -0.001377 0.006444 -0.000699 0.000007 30O 1dxz 0.006396 0.002818 -0.000172 -0.000290 -0.001946 -0.005219 30O 1dyz 0.000793 -0.001218 -0.003573 0.000259 -0.004653 -0.003641 30O 1dx2y2 -0.001225 -0.002390 -0.000295 0.000972 -0.002605 0.000015 30O 1dxy -0.003147 -0.000454 0.001241 -0.007133 0.002469 0.005375 30O 2dz2 0.002746 0.008377 0.004007 0.005266 0.001380 0.012992 30O 2dxz -0.000787 0.011239 0.016819 -0.036727 0.025546 0.024610 30O 2dyz -0.019511 0.002591 -0.033500 -0.005728 -0.004613 0.036260 30O 2dx2y2 0.005717 -0.006932 0.021026 0.011529 -0.008854 -0.021225 30O 2dxy 0.023660 -0.010035 -0.021292 0.007766 -0.016143 -0.015130 30O 1f0 -0.001696 -0.000473 0.001637 -0.001013 -0.002533 -0.002271 30O 1f+1 0.001072 0.000636 -0.000138 -0.001691 0.000096 0.000893 30O 1f-1 0.000922 -0.000479 -0.001803 -0.001067 -0.000739 -0.000427 30O 1f+2 -0.000903 0.000247 0.000547 -0.000786 0.001195 0.002207 30O 1f-2 -0.001774 0.000828 0.000990 -0.001516 0.002071 0.001678 30O 1f+3 0.000438 -0.000761 -0.002505 0.002732 0.000732 0.001814 30O 1f-3 -0.001905 0.000258 0.001296 -0.002355 0.002307 0.003055 31O 1s -0.001498 0.009010 0.011097 -0.007306 -0.001579 -0.004750 31O 2s -0.002479 0.020599 0.023550 -0.016992 -0.001690 -0.008612 31O 3s -0.012172 -0.002312 0.026106 0.012913 -0.032864 -0.051032 31O 4s 0.120278 -0.354491 -0.631600 0.247054 0.337557 0.363245 31O 5s -1.193373 0.565906 1.967506 -1.042905 -1.376910 0.075562 31O 1pz 0.003587 0.015858 0.001989 0.055170 -0.002195 -0.000888 31O 1px 0.025749 -0.008670 -0.000888 -0.007040 -0.044257 0.029718 31O 1py -0.040058 -0.023067 -0.000029 -0.040134 -0.027884 0.019409 31O 2pz 0.001740 0.017988 0.103798 0.076929 -0.084468 -0.002870 31O 2px 0.117814 -0.032796 -0.016874 0.062933 -0.073955 -0.049166 31O 2py -0.130320 -0.025613 -0.058421 -0.075999 0.021670 0.054723 31O 3pz -0.760854 0.071529 -0.545098 -0.201104 0.053113 0.811617 31O 3px 0.124088 0.108194 -0.387333 0.246713 0.948709 -0.328550 31O 3py 1.106325 0.118612 0.266265 0.785720 0.176580 -1.060594 31O 1dz2 -0.000458 0.001061 0.000904 -0.006284 -0.001124 0.000423 31O 1dxz -0.006386 0.002775 -0.000780 0.000133 -0.002102 0.003003 31O 1dyz -0.000788 -0.000105 0.003779 0.000144 -0.004311 0.003758 31O 1dx2y2 0.001266 -0.002202 0.001191 -0.000683 -0.002384 0.001210 31O 1dxy 0.003219 -0.000427 -0.001145 0.007076 0.003109 -0.001741 31O 2dz2 -0.002626 0.006558 -0.005989 -0.004860 0.000646 0.000278 31O 2dxz 0.000971 0.008165 -0.020146 0.033423 0.025454 -0.014987 31O 2dyz 0.020483 0.012244 0.030182 0.007322 -0.001698 -0.032356 31O 2dx2y2 -0.006523 -0.012535 -0.017281 -0.010889 -0.010693 0.018459 31O 2dxy -0.025205 -0.003810 0.024864 -0.005301 -0.014254 0.023972 31O 1f0 -0.001537 0.000825 0.001091 -0.001333 0.002398 -0.002587 31O 1f+1 0.001158 -0.000766 -0.000064 -0.001595 -0.000289 -0.000826 31O 1f-1 0.000933 -0.000176 -0.001853 -0.001015 0.000530 0.000359 31O 1f+2 -0.000864 -0.000120 0.000672 -0.000617 -0.001164 0.002515 31O 1f-2 -0.001909 -0.000513 0.001470 -0.001412 -0.002003 0.002761 31O 1f+3 0.000495 0.000144 -0.002625 0.002800 -0.000739 0.001534 31O 1f-3 -0.002003 0.000063 0.001648 -0.002079 -0.002198 0.004530 32O 1s 0.004671 0.000179 0.005603 0.006407 -0.009703 -0.004439 32O 2s 0.010586 0.000267 0.012850 0.015625 -0.019277 -0.009418 32O 3s -0.001192 0.001130 -0.003338 -0.021288 -0.047242 -0.010704 32O 4s -0.194904 -0.011779 -0.210161 -0.165160 0.712844 0.270349 32O 5s 0.460916 -0.020709 0.510656 0.193140 -1.876495 -0.754574 32O 1pz -0.000716 -0.009127 0.018875 0.006900 -0.008332 -0.023353 32O 1px -0.008136 0.006625 -0.013523 -0.047795 0.027384 0.013224 32O 1py -0.008572 0.006223 0.012554 -0.020538 -0.003425 0.024584 32O 2pz 0.009215 0.025441 0.051032 0.007616 -0.052927 -0.024929 32O 2px -0.026436 -0.005705 -0.035555 -0.088227 0.162932 0.065559 32O 2py -0.002017 0.021697 0.037300 -0.026807 -0.020751 -0.000581 32O 3pz -0.037621 -0.060623 -0.404290 0.115836 0.258342 -0.173177 32O 3px 0.036195 0.098533 0.226356 0.093945 -0.622436 -0.358412 32O 3py -0.048658 -0.131467 -0.221232 0.172102 -0.273502 -0.052028 32O 1dz2 -0.000917 0.000744 0.001611 -0.002091 0.002516 0.000234 32O 1dxz 0.000170 0.000684 -0.001435 -0.000474 0.000911 0.000541 32O 1dyz -0.000335 0.000638 0.001480 -0.000907 0.000466 0.001491 32O 1dx2y2 -0.000246 -0.001116 -0.000918 0.001044 0.002283 0.000165 32O 1dxy 0.002175 -0.000370 -0.000747 0.000764 -0.000267 -0.001574 32O 2dz2 0.001623 -0.004977 -0.014748 -0.005537 -0.007807 -0.031642 32O 2dxz 0.007075 -0.003209 -0.020787 0.007529 -0.020110 0.004925 32O 2dyz 0.000205 0.013845 0.004643 -0.006612 -0.007611 0.023104 32O 2dx2y2 0.000560 -0.029139 -0.023669 0.000409 0.065819 0.023570 32O 2dxy 0.002348 -0.012719 -0.009416 0.008285 0.014386 -0.039049 32O 1f0 0.000562 0.001521 0.001313 0.000130 -0.001141 -0.000668 32O 1f+1 -0.000356 -0.000501 -0.000830 -0.000351 0.000825 -0.000404 32O 1f-1 -0.000037 0.001448 0.000524 -0.000795 -0.000578 -0.000183 32O 1f+2 -0.000565 -0.001169 -0.001304 -0.000225 0.001374 0.000150 32O 1f-2 0.000105 -0.000784 -0.000204 -0.000220 -0.000967 0.000871 32O 1f+3 -0.000551 -0.000145 0.000260 -0.000645 0.000738 -0.000804 32O 1f-3 0.000755 0.001237 0.000249 -0.000648 0.000598 0.000888 33O 1s -0.002891 -0.003133 -0.009695 0.000919 -0.012982 0.003771 33O 2s -0.006402 -0.007995 -0.021209 0.001063 -0.025815 0.007331 33O 3s -0.002743 0.013501 -0.009984 0.020282 -0.070660 0.019875 33O 4s 0.155278 0.022685 0.436118 -0.177111 0.942857 -0.261524 33O 5s -0.380736 0.408427 -1.284659 0.505814 -2.495186 1.088801 33O 1pz -0.025446 0.004415 0.052830 0.037634 -0.010757 0.013373 33O 1px -0.001262 0.015443 -0.009386 -0.020763 -0.020039 -0.030870 33O 1py -0.020812 0.037638 0.031638 0.035021 -0.020969 -0.001676 33O 2pz -0.079219 0.051111 0.117556 0.075717 -0.059747 0.012655 33O 2px 0.011962 0.026112 0.047728 -0.005775 -0.062753 -0.055817 33O 2py -0.044545 0.103632 0.036370 0.096767 -0.083871 -0.006760 33O 3pz 0.493623 -0.148384 -0.787520 -0.471195 0.065754 0.397626 33O 3px 0.031583 -0.225615 -0.063620 0.062112 0.757175 -0.237105 33O 3py 0.049507 -0.384159 0.045186 -0.138377 0.406711 0.224856 33O 1dz2 0.000421 -0.001199 0.003989 0.002378 -0.000304 -0.000084 33O 1dxz 0.001253 -0.000947 -0.004774 -0.001241 -0.004939 0.002525 33O 1dyz 0.001685 -0.000852 -0.000589 -0.005667 -0.000967 -0.000459 33O 1dx2y2 0.000385 0.003573 0.000163 0.001673 0.003126 -0.002529 33O 1dxy -0.000839 0.002703 0.000653 0.003423 -0.001739 0.000660 33O 2dz2 0.008772 -0.008636 0.003498 0.016778 0.010464 -0.003442 33O 2dxz -0.009415 -0.009308 0.003715 0.010975 -0.005621 -0.015364 33O 2dyz 0.012292 0.012689 0.016774 -0.016465 0.001106 -0.011834 33O 2dx2y2 0.007494 0.019843 -0.009895 -0.012924 -0.002781 -0.004285 33O 2dxy -0.009994 0.021250 0.011520 0.011527 -0.013811 -0.008699 33O 1f0 0.000293 -0.000478 0.001514 -0.000511 -0.000457 0.000422 33O 1f+1 -0.000698 -0.000969 0.003084 0.001189 0.000008 0.000266 33O 1f-1 -0.000937 0.002034 0.003308 0.001374 -0.001483 -0.000932 33O 1f+2 0.000858 0.001534 -0.000951 -0.001125 0.000813 -0.000350 33O 1f-2 0.000188 -0.000746 0.002408 -0.000890 0.000879 0.000531 33O 1f+3 0.000612 0.001467 0.002072 0.001044 0.000214 -0.000808 33O 1f-3 -0.000495 0.000273 0.000000 -0.000516 -0.001656 0.000445 34O 1s 0.000461 0.006162 -0.011166 0.007239 0.001354 -0.002940 34O 2s 0.001864 0.013672 -0.023546 0.016380 0.003500 -0.005161 34O 3s -0.012801 0.006278 -0.030159 -0.002913 -0.006978 -0.040808 34O 4s 0.027070 -0.284882 0.622946 -0.278365 0.073526 0.197074 34O 5s -0.466961 0.472699 -1.697503 0.959133 -0.673384 0.842695 34O 1pz -0.000248 -0.010790 0.024917 -0.031451 -0.024352 -0.001119 34O 1px -0.019727 0.029144 -0.001837 -0.043913 0.052932 -0.020682 34O 1py -0.024277 -0.003208 -0.001958 0.035524 0.005628 0.011828 34O 2pz 0.010702 -0.045240 0.003056 -0.075912 -0.059715 -0.034762 34O 2px -0.030469 0.036275 -0.062630 -0.016610 0.034828 0.051342 34O 2py -0.086758 0.007492 0.027699 0.096247 0.043491 0.061131 34O 3pz -0.271073 0.218241 0.345123 -0.162553 0.402720 0.170288 34O 3px -0.438512 0.029659 0.189229 0.333803 -0.741600 1.523673 34O 3py 0.408024 -0.108798 -0.300609 -0.570776 -0.100827 -0.921497 34O 1dz2 -0.003682 0.002224 0.000179 0.001986 -0.000687 0.004812 34O 1dxz 0.000897 0.002457 -0.000034 0.006587 0.001611 0.000309 34O 1dyz 0.001143 -0.000372 -0.002073 -0.002891 -0.000592 0.001945 34O 1dx2y2 0.001773 -0.002526 0.001282 -0.000837 0.001965 -0.004571 34O 1dxy 0.001277 -0.001033 -0.001662 0.004485 -0.003928 0.005172 34O 2dz2 -0.009401 0.015535 -0.002892 -0.003717 0.003974 -0.020979 34O 2dxz -0.002629 0.009875 -0.005364 0.011590 0.009161 0.007658 34O 2dyz 0.001807 0.014491 -0.038641 0.000979 0.014756 0.003316 34O 2dx2y2 -0.014386 -0.000222 -0.008235 0.027289 -0.018469 0.060482 34O 2dxy 0.018657 -0.003831 0.008036 0.010890 -0.003943 -0.021591 34O 1f0 0.000450 -0.000321 -0.000440 0.001752 -0.000227 0.001356 34O 1f+1 -0.000691 0.001054 -0.000152 0.000689 0.003009 -0.003410 34O 1f-1 -0.000589 -0.000280 0.000775 0.000786 -0.000439 -0.000639 34O 1f+2 -0.001632 -0.001125 -0.002065 0.001059 0.001418 -0.002555 34O 1f-2 -0.000775 0.000463 -0.001419 0.002119 0.001298 0.001678 34O 1f+3 0.002215 0.000419 0.001463 -0.001590 0.002953 -0.006159 34O 1f-3 -0.000683 -0.001688 -0.002194 0.002606 -0.000946 0.000388 35O 1s -0.001904 -0.002585 0.013337 0.000767 -0.008742 0.002022 35O 2s -0.004160 -0.004873 0.030800 0.002621 -0.018490 0.005618 35O 3s -0.005538 -0.022186 -0.016056 -0.020763 -0.031219 -0.018792 35O 4s 0.120371 0.191120 -0.465038 0.040696 0.555147 0.044607 35O 5s 0.052064 -0.049972 1.172848 0.495579 -1.211221 -0.068792 35O 1pz -0.040423 0.019525 -0.016356 -0.017744 -0.027313 0.033343 35O 1px -0.019096 -0.044177 -0.011033 -0.035209 0.020152 0.012944 35O 1py -0.038483 0.008098 -0.045106 -0.039569 -0.021625 0.025535 35O 2pz -0.110541 0.035632 -0.046130 -0.075091 -0.057151 -0.000767 35O 2px -0.022089 -0.058157 0.035527 -0.005982 0.075220 0.014543 35O 2py -0.089026 0.056955 -0.033740 -0.095307 -0.032383 0.023788 35O 3pz 0.702473 -0.032349 0.244081 0.640798 0.320758 0.081113 35O 3px 0.615002 0.473717 0.268323 0.904233 -0.366374 -0.228416 35O 3py 0.530398 -0.252072 -0.075630 0.582907 0.064136 0.052887 35O 1dz2 0.003482 0.000277 0.001482 0.001968 -0.001927 -0.000339 35O 1dxz -0.000239 -0.003584 -0.000923 -0.004414 0.001245 0.000696 35O 1dyz 0.001133 -0.000143 -0.002024 0.001065 -0.002884 0.002234 35O 1dx2y2 -0.002825 0.001743 -0.004464 -0.008073 0.002185 0.001224 35O 1dxy -0.001284 0.001566 0.000989 -0.000449 0.002068 0.000428 35O 2dz2 -0.010385 0.004498 -0.005407 -0.016593 -0.014349 0.026594 35O 2dxz 0.006438 -0.018555 0.022276 -0.024281 0.021367 -0.016426 35O 2dyz 0.008774 0.020691 -0.030536 0.009743 -0.021880 0.021858 35O 2dx2y2 0.006900 0.025121 0.009509 0.008217 -0.004839 -0.001476 35O 2dxy 0.028147 0.025815 0.020986 0.032097 -0.005566 -0.003955 35O 1f0 0.000050 -0.002045 -0.002849 0.000072 -0.000224 -0.001341 35O 1f+1 -0.000556 -0.001401 -0.001978 -0.001019 -0.001055 0.000899 35O 1f-1 -0.000920 -0.001092 -0.003868 -0.000290 -0.000633 -0.000060 35O 1f+2 0.001454 -0.000172 0.002030 0.001138 0.001908 0.000475 35O 1f-2 -0.000938 0.001640 -0.000627 0.000203 -0.001861 0.001073 35O 1f+3 -0.000914 -0.001157 -0.001198 -0.002263 0.000321 0.000344 35O 1f-3 -0.001322 -0.002903 -0.000498 0.000030 -0.000239 0.000717 258 259 260 261 262 263 1.00297 1.00517 1.01789 1.01967 1.02054 1.02439 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.001678 0.000143 -0.001044 -0.000084 -0.002848 -0.002465 0Cu 2s 0.004646 -0.000485 0.002572 0.001151 0.016462 0.008795 0Cu 3s -0.014627 0.001083 -0.009639 0.000829 -0.010258 -0.018129 0Cu 4s -0.021320 0.001902 -0.008822 -0.013115 -0.148718 -0.056946 0Cu 5s -0.475693 0.159435 0.042540 0.431849 0.172724 0.822740 0Cu 6s 0.311959 0.127089 0.180743 -0.378129 -0.783769 -0.415050 0Cu 1pz -0.018423 0.006552 0.006074 0.012889 0.006113 -0.009791 0Cu 1px -0.005186 -0.002266 0.006300 0.000202 -0.012284 -0.007880 0Cu 1py -0.009795 0.010008 -0.018080 0.012185 -0.004164 0.021595 0Cu 2pz 0.057227 -0.018562 -0.022285 -0.039820 -0.018169 0.030526 0Cu 2px 0.018008 0.007053 -0.019017 -0.000562 0.032353 0.025900 0Cu 2py 0.032659 -0.029863 0.056764 -0.041358 0.013054 -0.068266 0Cu 3pz -0.004769 -0.019451 0.050528 -0.003743 -0.005465 0.000502 0Cu 3px -0.024454 -0.002667 -0.003262 -0.003215 0.064354 -0.014683 0Cu 3py -0.028840 -0.009939 -0.005070 0.051676 -0.002861 0.009948 0Cu 1dz2 0.012091 0.027317 -0.033606 0.015672 0.018285 0.035137 0Cu 1dxz -0.029329 -0.044650 0.044314 0.011446 0.037518 -0.010782 0Cu 1dyz -0.026511 0.008344 0.001676 -0.031947 0.012535 -0.050798 0Cu 1dx2y2 0.031248 -0.009398 0.023650 -0.046674 -0.045588 -0.081002 0Cu 1dxy -0.103293 -0.052883 -0.019657 0.063723 -0.025269 0.100572 0Cu 2dz2 0.008735 0.021037 -0.021580 0.007782 0.000756 0.022313 0Cu 2dxz -0.024075 -0.038357 0.027796 0.007257 0.008378 -0.016951 0Cu 2dyz -0.021741 0.005039 0.003162 -0.024420 0.001001 -0.048522 0Cu 2dx2y2 0.023663 -0.006083 0.016907 -0.030495 -0.009589 -0.066043 0Cu 2dxy -0.086756 -0.045099 -0.020191 0.045348 -0.012988 0.091424 0Cu 3dz2 -0.036719 -0.100922 0.098818 -0.028485 0.064220 -0.096719 0Cu 3dxz 0.147033 0.203969 -0.113748 -0.051661 0.035289 0.122753 0Cu 3dyz 0.112486 -0.009835 -0.031461 0.126198 0.049566 0.284660 0Cu 3dx2y2 -0.153058 0.025814 -0.101928 0.148003 -0.051838 0.335225 0Cu 3dxy 0.442294 0.238208 0.122076 -0.216473 0.021362 -0.513031 0Cu 4pz -0.704874 0.852177 -0.963949 0.845988 -0.103603 -0.481647 0Cu 4px 0.217750 0.027030 0.140573 0.198282 -0.658338 -0.233654 0Cu 4py 0.358984 0.767004 -0.960592 -0.754251 0.154504 0.841420 0Cu 4dz2 -0.486689 -0.009700 -0.748801 0.092407 1.856633 -0.285276 0Cu 4dxz -0.819877 0.316314 -0.028241 0.544062 2.484361 -0.039966 0Cu 4dyz -0.807811 0.498793 -0.337490 0.247855 0.691653 0.322622 0Cu 4dx2y2 0.357246 0.406127 0.666548 -0.807654 -3.456400 -0.484184 0Cu 4dxy -0.184669 0.797882 -0.250837 0.348784 -0.807788 -0.362039 0Cu 1f0 -0.000674 0.000708 -0.002205 0.000515 0.001991 -0.001545 0Cu 1f+1 0.000446 -0.000125 -0.000068 -0.000633 -0.001505 -0.000060 0Cu 1f-1 -0.000356 -0.000618 0.000725 0.002085 0.000172 -0.000403 0Cu 1f+2 0.001407 0.000430 -0.000865 0.000295 -0.003142 0.000091 0Cu 1f-2 0.000002 -0.000620 0.000325 0.001111 -0.001312 0.000434 0Cu 1f+3 0.001286 -0.000618 0.001469 -0.000173 -0.002859 0.000277 0Cu 1f-3 -0.000497 -0.000827 0.000709 -0.000475 -0.002451 0.002006 1Cu 1s -0.001699 -0.000252 -0.001736 0.000265 0.002510 -0.002541 1Cu 2s 0.004718 0.000842 0.006577 -0.000840 -0.015215 0.009071 1Cu 3s -0.014791 -0.001948 -0.012125 0.002138 0.007841 -0.018683 1Cu 4s -0.022222 -0.004350 -0.045115 0.005213 0.139724 -0.058606 1Cu 5s -0.500577 -0.158757 0.079739 0.394021 -0.152901 0.808753 1Cu 6s 0.311010 -0.115817 -0.004151 -0.286765 0.833651 -0.435070 1Cu 1pz 0.007796 0.007107 -0.007768 -0.011901 0.006239 0.010133 1Cu 1px 0.001533 -0.002100 -0.003336 -0.001501 -0.013288 0.008205 1Cu 1py 0.013050 0.010892 0.018130 -0.012576 0.001312 -0.021896 1Cu 2pz -0.025558 -0.020351 0.027337 0.037068 -0.017797 -0.031681 1Cu 2px -0.007223 0.006430 0.011241 0.003868 0.035641 -0.026952 1Cu 2py -0.041487 -0.032838 -0.056898 0.042748 -0.004534 0.069505 1Cu 3pz 0.015054 -0.019304 -0.048356 0.001456 -0.017457 -0.000078 1Cu 3px 0.029393 -0.001292 -0.012182 0.011507 0.061643 0.014682 1Cu 3py 0.012953 -0.008174 0.003196 -0.053142 0.004448 -0.012107 1Cu 1dz2 0.032188 -0.027033 -0.027444 0.012359 -0.025925 0.035205 1Cu 1dxz -0.065612 0.045305 0.050789 0.007842 -0.026956 -0.008992 1Cu 1dyz -0.049443 -0.009041 0.000935 -0.033283 -0.007414 -0.051906 1Cu 1dx2y2 -0.003193 0.009414 0.011043 -0.038946 0.050381 -0.078913 1Cu 1dxy -0.064561 0.048492 -0.023188 0.064070 0.013684 0.099066 1Cu 2dz2 0.027760 -0.020589 -0.019242 0.006889 -0.005562 0.022188 1Cu 2dxz -0.055506 0.038095 0.027506 0.007086 -0.002718 -0.015406 1Cu 2dyz -0.035207 -0.005225 0.002209 -0.023924 0.003235 -0.048573 1Cu 2dx2y2 -0.003322 0.006525 0.013638 -0.027405 0.013800 -0.063569 1Cu 2dxy -0.051528 0.040945 -0.020859 0.044029 0.004057 0.089166 1Cu 3dz2 -0.135749 0.101983 0.106741 -0.032068 -0.038591 -0.097094 1Cu 3dxz 0.319578 -0.204254 -0.098439 -0.061953 -0.048838 0.116202 1Cu 3dyz 0.187336 0.010504 -0.012453 0.123266 -0.073758 0.293120 1Cu 3dx2y2 -0.014047 -0.032354 -0.111268 0.149532 0.017836 0.328403 1Cu 3dxy 0.260516 -0.222019 0.116759 -0.206594 0.022140 -0.508786 1Cu 4pz -0.031653 0.884321 0.930850 -0.825966 0.242407 0.512059 1Cu 4px -0.563582 0.009361 -0.007633 -0.273247 -0.630404 0.245697 1Cu 4py 0.298866 0.788164 0.970927 0.765037 0.281814 -0.852212 1Cu 4dz2 -0.522768 -0.008133 -0.286329 -0.154757 -1.957463 -0.282515 1Cu 4dxz -0.477921 -0.337125 0.605052 0.236685 -2.443579 -0.010262 1Cu 4dyz -0.085125 -0.559941 -0.149533 0.135217 -0.753050 0.255135 1Cu 4dx2y2 0.570655 -0.399068 -0.217201 -0.387073 3.553471 -0.576061 1Cu 4dxy -0.240092 -0.823715 -0.486091 0.448253 0.677660 -0.416468 1Cu 1f0 0.000346 0.000729 0.001547 -0.000326 0.002566 0.001653 1Cu 1f+1 0.000103 -0.000195 0.000410 0.000403 -0.001510 0.000095 1Cu 1f-1 -0.000201 -0.000684 -0.001054 -0.002087 0.000228 0.000414 1Cu 1f+2 -0.001913 0.000357 0.001591 -0.000766 -0.002811 0.000010 1Cu 1f-2 -0.000451 -0.000682 -0.000151 -0.001391 -0.001265 -0.000432 1Cu 1f+3 -0.000920 -0.000728 -0.000780 -0.000150 -0.003145 -0.000325 1Cu 1f-3 0.000336 -0.000786 -0.000053 0.000105 -0.002635 -0.002006 2C 1s 0.003233 0.006045 0.000362 0.000646 -0.000551 -0.000386 2C 2s 0.007033 0.007047 0.000112 0.001701 -0.000770 -0.001479 2C 3s 0.046450 0.220993 0.022053 0.014329 -0.001954 0.032197 2C 4s -0.394513 -1.334470 -0.119390 -0.151241 0.026304 -0.144938 2C 5s -0.450167 -2.433943 0.986841 -0.904837 -1.023923 0.397264 2C 1pz -0.081372 -0.096664 0.038994 -0.014698 -0.015899 0.008291 2C 1px -0.008102 -0.024685 -0.113133 0.016831 0.003527 -0.022759 2C 1py 0.051184 -0.144212 -0.043361 0.020261 0.012829 0.022426 2C 2pz -0.615163 -1.108393 -0.064540 -0.124781 0.003019 -0.113562 2C 2px -0.137020 -0.254133 -0.207946 -0.058859 0.074196 -0.204417 2C 2py 0.092965 -0.964594 -0.179822 0.096820 0.154775 0.023595 2C 3pz -0.340821 -0.969716 0.636516 -0.333505 -0.322486 0.214344 2C 3px -0.144557 -0.274231 -1.215320 0.283029 0.324073 -0.216613 2C 3py 0.123635 -1.105493 -0.254373 0.051269 -0.136343 0.072988 2C 1dz2 0.005940 0.000647 0.003327 0.001640 -0.001429 0.002033 2C 1dxz 0.003970 -0.002597 -0.004164 0.000557 0.001976 0.003170 2C 1dyz -0.002874 0.008243 -0.001265 -0.002062 -0.000435 -0.002893 2C 1dx2y2 -0.000655 0.001408 -0.003226 -0.000798 0.001361 -0.000768 2C 1dxy -0.005468 0.005370 0.001981 -0.000240 -0.000291 0.001893 2C 2dz2 -0.105484 -0.615827 0.097408 0.002019 0.127219 0.025192 2C 2dxz 0.180271 -0.454157 -0.357590 0.241878 0.139857 0.042142 2C 2dyz -0.454706 -0.950648 -0.346766 -0.022822 0.033955 -0.158583 2C 2dx2y2 -0.103678 0.518778 -0.253233 -0.026247 0.027695 -0.179985 2C 2dxy -0.427202 0.112344 0.359729 -0.081397 -0.111564 0.091176 2C 1f0 0.002041 -0.008117 -0.018956 0.001256 0.002577 -0.008901 2C 1f+1 -0.023399 -0.004820 0.013455 -0.005785 -0.001895 0.001282 2C 1f-1 -0.009179 -0.034304 0.001980 0.000297 -0.001045 0.003968 2C 1f+2 0.017235 0.015307 0.009907 0.004196 0.000515 0.007268 2C 1f-2 0.010730 0.002979 0.000084 0.000536 0.004124 -0.002095 2C 1f+3 -0.000749 -0.032361 -0.014760 0.004521 0.008042 -0.004502 2C 1f-3 -0.010647 0.022121 -0.000906 -0.006782 -0.005985 -0.005177 3C 1s -0.007893 -0.002204 -0.001920 -0.002361 0.000850 -0.004163 3C 2s -0.016376 -0.005212 -0.004876 -0.005749 0.002544 -0.010881 3C 3s -0.137241 0.013536 -0.012785 0.005119 -0.008592 0.008027 3C 4s 1.152778 0.036355 0.189389 0.085846 0.024267 0.220927 3C 5s 4.363346 1.161566 1.088623 1.354189 0.853555 2.850641 3C 1pz 0.031574 0.043536 -0.011638 -0.081710 -0.016067 -0.005361 3C 1px 0.010649 0.007768 0.018671 0.109197 0.044142 -0.010158 3C 1py -0.133101 -0.000888 -0.026427 -0.022314 0.011473 -0.045185 3C 2pz 0.294245 0.173313 -0.021475 -0.181766 -0.033555 -0.045186 3C 2px 0.300639 0.189447 0.024002 0.206828 0.304228 0.059218 3C 2py -1.113265 0.013250 -0.217581 -0.203165 0.141539 -0.289477 3C 3pz 0.479584 0.202317 -0.145771 -0.473212 -0.211159 0.447312 3C 3px 0.359593 -0.031183 0.338601 1.223609 0.730069 -0.517364 3C 3py -1.486697 -0.447917 -0.316986 -0.341801 -0.170328 -0.961638 3C 1dz2 0.001548 -0.001453 0.000051 0.004270 0.003264 0.002908 3C 1dxz -0.001631 -0.000680 0.000201 -0.002804 -0.000131 -0.001669 3C 1dyz -0.000889 0.003564 -0.001822 -0.002006 0.001857 -0.005198 3C 1dx2y2 0.004707 -0.003699 0.001976 0.003261 -0.001298 -0.000040 3C 1dxy 0.000352 -0.001363 0.001593 -0.004556 -0.004596 0.004855 3C 2dz2 -0.189821 0.077818 -0.059628 0.161965 0.218661 -0.130079 3C 2dxz 0.059571 0.004201 -0.076241 -0.500092 -0.296925 -0.063770 3C 2dyz -0.772900 0.011772 -0.101979 -0.097328 0.172894 -0.223787 3C 2dx2y2 -0.151523 -0.271313 0.098447 0.027132 -0.236131 0.032246 3C 2dxy -0.318424 0.055930 -0.174275 -0.448372 -0.092189 0.128537 3C 1f0 -0.011425 -0.008376 -0.000306 -0.009838 -0.013009 0.001191 3C 1f+1 0.000090 -0.006706 0.005893 0.013812 0.001342 0.002230 3C 1f-1 -0.012346 0.000125 -0.002736 0.002493 0.010334 0.001637 3C 1f+2 -0.007374 -0.001981 -0.001412 0.002581 -0.000434 0.002268 3C 1f-2 -0.029033 0.001297 -0.007247 -0.011532 0.000808 -0.011319 3C 1f+3 0.017899 -0.006294 0.003055 -0.018502 -0.018576 0.008664 3C 1f-3 -0.023867 0.002610 -0.007078 -0.015280 0.002304 -0.002458 4C 1s 0.000324 -0.012169 0.000142 -0.002467 -0.001270 -0.002005 4C 2s 0.004372 -0.022186 0.001782 -0.006122 -0.003123 -0.004268 4C 3s -0.203816 -0.540678 -0.094320 0.027524 0.030657 -0.024282 4C 4s 1.158871 4.728364 0.722164 -0.106509 -0.033304 0.443552 4C 5s -0.048130 3.527869 -0.117954 0.232496 0.756391 -0.251544 4C 1pz -0.057704 -0.066896 -0.025470 0.002709 -0.006425 0.018516 4C 1px 0.054125 -0.016120 0.051254 -0.012474 0.018726 -0.033827 4C 1py 0.011635 -0.045044 0.000309 0.005595 0.026081 -0.024097 4C 2pz -0.443230 -0.879634 -0.133792 -0.017027 -0.026037 0.093335 4C 2px 0.287642 -0.280453 -0.005286 0.151919 0.561619 -0.182961 4C 2py -0.205699 -0.568293 -0.086673 0.014497 0.217273 -0.078292 4C 3pz -0.264653 -1.418079 0.454793 -0.635728 -0.257956 0.459458 4C 3px 0.663151 -0.452256 1.134369 -0.366387 -1.724809 -0.088284 4C 3py 0.076384 -0.410657 0.847280 -0.526491 -0.566134 0.219458 4C 1dz2 -0.002774 -0.017702 -0.004743 0.000217 0.003114 -0.002429 4C 1dxz -0.008253 -0.018331 0.001207 0.001361 -0.008473 0.003279 4C 1dyz -0.006737 -0.004658 0.001626 -0.004080 -0.000691 -0.000721 4C 1dx2y2 0.007633 0.018574 0.007460 -0.001803 -0.001888 0.006409 4C 1dxy -0.000467 0.005010 -0.004055 0.004858 -0.003171 -0.001922 4C 2dz2 0.006304 0.322240 -0.113721 0.029499 -0.059567 -0.008067 4C 2dxz 0.043595 0.036323 0.232385 0.004932 0.080436 -0.007763 4C 2dyz 0.261331 0.439805 0.242335 0.015558 -0.071339 0.174518 4C 2dx2y2 -0.185191 0.195039 0.247467 -0.118232 -0.030522 -0.019246 4C 2dxy 0.176450 0.122905 -0.369157 0.228570 0.229863 -0.156844 4C 1f0 -0.006482 -0.018318 -0.001768 0.001305 0.001226 0.001040 4C 1f+1 -0.006580 -0.035335 -0.001700 -0.001838 -0.001522 -0.001174 4C 1f-1 -0.018005 -0.039857 -0.004595 -0.001709 -0.002168 -0.001576 4C 1f+2 0.002254 0.039778 0.004153 -0.002961 -0.013019 0.004866 4C 1f-2 0.000336 -0.015930 -0.006351 0.001092 0.009899 -0.006754 4C 1f+3 -0.003798 -0.000705 -0.005769 0.000019 -0.008255 0.002352 4C 1f-3 -0.010738 -0.024932 -0.005100 -0.002685 -0.011474 0.001628 5C 1s 0.011844 0.008172 0.000782 0.001434 0.002362 0.003557 5C 2s 0.022986 0.020975 0.001027 0.003227 0.006636 0.008713 5C 3s 0.352832 -0.050814 0.057427 0.012137 -0.052314 -0.014006 5C 4s -2.534589 -0.314205 -0.134396 -0.095830 -0.083767 0.220334 5C 5s -3.063326 -1.811384 -0.875602 -0.622071 -1.008874 -1.585024 5C 1pz 0.014907 0.000377 0.014819 0.015891 0.019132 -0.028473 5C 1px -0.011456 0.020326 -0.016939 -0.012012 0.021793 0.154475 5C 1py -0.045570 0.031032 -0.010367 -0.006722 0.027711 0.035984 5C 2pz 0.451634 0.001966 0.077875 0.065721 -0.220909 -0.073850 5C 2px 0.075709 0.010134 0.028308 0.143781 0.533032 0.740477 5C 2py -0.661710 -0.022757 -0.111743 -0.057189 0.223351 0.005587 5C 3pz 1.619973 0.428115 0.437738 0.854126 1.103111 0.608447 5C 3px 0.771666 0.415827 0.187165 -0.218966 -1.321774 2.238634 5C 3py -2.538727 -0.107764 -0.427309 -0.692993 -0.834669 -1.254913 5C 1dz2 0.002997 0.001019 -0.003436 -0.001109 0.001317 0.004193 5C 1dxz 0.009862 -0.000763 0.006955 0.006831 0.001084 -0.003952 5C 1dyz -0.008786 -0.002353 -0.000731 -0.004259 0.000337 -0.008632 5C 1dx2y2 -0.014953 -0.000864 0.002029 -0.001487 -0.004267 -0.004251 5C 1dxy -0.010262 -0.002784 -0.002200 0.005222 0.006395 0.003147 5C 2dz2 0.236584 0.224089 -0.069944 -0.323317 -0.190432 -0.049430 5C 2dxz -0.153835 -0.001783 0.125161 0.343164 0.264415 -0.050180 5C 2dyz 0.567907 0.046826 0.159282 0.140240 0.078188 0.308579 5C 2dx2y2 0.072613 -0.004131 0.032033 -0.003199 0.026180 0.126939 5C 2dxy 0.249710 -0.029721 0.113327 0.340850 -0.027208 -0.136876 5C 1f0 -0.005313 0.001009 -0.000837 -0.003923 0.006675 0.011675 5C 1f+1 0.017600 0.002747 0.004751 0.002020 -0.007038 -0.007953 5C 1f-1 -0.001827 -0.001475 0.000006 0.004221 0.004626 0.004566 5C 1f+2 -0.017589 0.002170 -0.001897 0.001933 0.002248 -0.003933 5C 1f-2 -0.023611 -0.001898 -0.003791 -0.005248 -0.013178 -0.016934 5C 1f+3 0.034222 0.006336 0.004404 0.000155 -0.005780 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-0.001855 -0.029939 0.074726 31O 1f0 0.000977 0.000177 0.000285 -0.001028 0.002870 0.000639 31O 1f+1 -0.001628 -0.000431 0.001316 0.003067 -0.000491 0.000923 31O 1f-1 0.000917 -0.000249 0.000901 0.002832 -0.001732 0.002148 31O 1f+2 -0.000810 0.000248 0.000302 0.001144 0.000394 0.003218 31O 1f-2 -0.000354 0.000471 0.000787 -0.001169 -0.000127 -0.002829 31O 1f+3 -0.000799 -0.000412 -0.002654 0.000377 0.000446 0.001501 31O 1f-3 -0.000493 0.000317 0.001048 0.002168 -0.002709 0.002056 32O 1s -0.004926 -0.000457 0.002207 -0.000788 -0.025412 -0.001879 32O 2s -0.010012 -0.000762 0.005341 -0.001402 -0.054412 -0.003440 32O 3s -0.020935 -0.006934 -0.007142 -0.008912 -0.061332 -0.015179 32O 4s 0.337712 0.062798 -0.064733 0.081757 1.529408 0.202108 32O 5s -0.903432 -0.134348 0.230401 -0.145089 -4.407595 -0.557659 32O 1pz -0.001930 -0.026652 -0.014981 0.011519 -0.024126 -0.004992 32O 1px 0.032916 0.003322 -0.003983 -0.002580 0.073095 -0.023307 32O 1py -0.007037 -0.015855 -0.005354 -0.019858 -0.034902 0.011176 32O 2pz -0.024456 -0.000729 -0.015793 0.007579 -0.085263 -0.015096 32O 2px 0.085913 0.005323 -0.009383 -0.012218 0.247415 0.002857 32O 2py -0.012676 0.020131 0.014604 -0.019301 -0.077257 0.047548 32O 3pz 0.157864 -0.290049 0.075375 0.103135 0.381916 0.040191 32O 3px -0.317442 0.004056 0.084788 0.163247 -1.298663 0.157391 32O 3py -0.179124 -0.238545 -0.143624 0.070421 -0.184492 -0.333718 32O 1dz2 0.000443 0.000837 -0.000043 0.000596 0.004474 0.002283 32O 1dxz 0.000552 0.001380 0.000452 -0.000816 0.001356 0.002699 32O 1dyz -0.000356 0.000830 -0.001348 -0.000918 0.000352 0.000469 32O 1dx2y2 -0.000314 0.000173 -0.000351 0.000825 0.001717 0.002398 32O 1dxy 0.000282 0.001179 0.000978 -0.000263 -0.000714 -0.002540 32O 2dz2 0.009091 0.003835 0.011202 0.021662 0.013052 0.035933 32O 2dxz -0.049176 0.037272 -0.004093 -0.025257 -0.005765 -0.012398 32O 2dyz 0.003936 -0.007420 -0.009823 -0.010789 -0.014439 -0.040524 32O 2dx2y2 -0.002887 0.000852 0.001105 -0.012883 0.029816 -0.000185 32O 2dxy -0.024504 0.032949 0.009033 0.001793 0.026408 0.079910 32O 1f0 0.000365 0.000402 0.000285 0.000408 -0.001787 -0.000018 32O 1f+1 0.000957 -0.001185 -0.000671 0.000316 0.000735 0.000883 32O 1f-1 0.000664 0.000096 -0.000170 0.000942 -0.001124 0.000226 32O 1f+2 -0.001340 -0.000100 -0.000626 -0.000548 0.001085 0.000080 32O 1f-2 -0.000309 0.000230 0.000803 -0.000406 -0.000200 -0.002348 32O 1f+3 0.000451 0.000223 -0.000191 0.001069 0.001110 0.001711 32O 1f-3 0.001425 -0.000344 0.000206 -0.001357 0.000275 -0.001712 33O 1s 0.004524 -0.002018 0.007509 0.001511 -0.006043 -0.003628 33O 2s 0.007754 -0.003427 0.014104 0.004780 -0.012234 -0.006607 33O 3s 0.046809 -0.032638 0.052873 -0.025535 -0.023092 -0.030533 33O 4s -0.382729 0.119102 -0.584802 0.069794 0.436506 0.358130 33O 5s 1.026648 1.041583 1.476195 -0.056568 -1.961125 -1.176046 33O 1pz -0.002127 -0.023651 0.030195 0.002553 -0.037724 0.001953 33O 1px -0.058776 0.033109 -0.033402 0.023486 0.028651 0.008599 33O 1py -0.026375 0.004803 0.043081 0.011129 0.010515 0.003170 33O 2pz -0.027119 -0.049655 0.135163 -0.039561 -0.170846 -0.051866 33O 2px -0.066369 -0.031061 -0.037694 0.006760 0.101345 0.003380 33O 2py -0.036448 -0.028836 0.159182 0.032838 -0.014650 0.018429 33O 3pz 0.080541 1.695002 -1.004599 0.499614 0.686799 0.118585 33O 3px 0.421753 -1.138908 -0.082054 -0.261351 0.150569 0.455979 33O 3py -0.086968 0.436647 -0.324462 -0.154362 0.663168 0.017356 33O 1dz2 -0.000228 -0.003627 0.005127 -0.003374 0.004932 0.004433 33O 1dxz 0.000058 0.007363 -0.001095 0.001500 -0.000119 -0.001496 33O 1dyz 0.003361 -0.000676 -0.006507 0.003253 -0.002303 -0.002218 33O 1dx2y2 0.000008 -0.004744 -0.000271 -0.002709 -0.000897 0.004095 33O 1dxy -0.001164 0.000626 0.004267 -0.001845 0.003462 0.003008 33O 2dz2 -0.005954 -0.012618 0.021904 0.017383 0.000507 0.011067 33O 2dxz -0.014354 -0.057289 0.004892 0.027337 0.042808 0.007705 33O 2dyz -0.016519 0.027494 -0.042721 0.028769 0.005694 0.006328 33O 2dx2y2 -0.004943 0.028107 -0.005158 0.042425 -0.026498 0.000354 33O 2dxy -0.012130 -0.003216 0.003805 -0.006967 0.030193 0.020684 33O 1f0 0.000642 -0.003463 0.000169 0.000497 0.001309 0.000509 33O 1f+1 0.002060 -0.000645 0.000882 -0.001888 0.003004 -0.000993 33O 1f-1 0.000180 0.000017 0.000143 -0.001716 -0.000094 -0.000352 33O 1f+2 -0.001713 0.005374 -0.001271 0.000249 -0.002377 -0.000540 33O 1f-2 0.001177 0.001356 -0.002115 -0.000910 -0.002270 -0.002042 33O 1f+3 -0.001192 0.003060 -0.000924 -0.000118 -0.001189 0.000481 33O 1f-3 0.000515 0.000360 -0.002316 0.001121 0.000240 -0.001278 34O 1s -0.005697 -0.004606 -0.005286 0.004899 0.001885 -0.009925 34O 2s -0.011653 -0.009799 -0.012906 0.009295 0.003859 -0.015984 34O 3s -0.023667 -0.011074 0.015560 0.033884 0.003038 -0.117063 34O 4s 0.407495 0.268152 0.157255 -0.407494 -0.146614 1.094719 34O 5s -1.465161 -1.044064 -0.463452 0.931310 1.103944 -3.859374 34O 1pz -0.045374 0.003643 -0.026905 0.039069 -0.003301 0.011035 34O 1px 0.014492 -0.002569 0.006294 0.014829 0.045903 -0.058750 34O 1py 0.004659 0.004155 0.018852 -0.020113 -0.020704 -0.033778 34O 2pz -0.093730 0.019893 -0.063232 0.123918 0.024493 -0.098004 34O 2px 0.033141 -0.029120 -0.007415 0.071609 0.183932 -0.157469 34O 2py -0.006610 -0.009627 -0.001932 -0.123435 -0.113049 0.045561 34O 3pz 0.265479 -0.066432 0.427661 -0.132982 -0.704760 0.709640 34O 3px -0.846264 -0.166504 -0.182588 -0.278471 -0.386200 -0.669353 34O 3py 0.233963 0.084230 0.010537 1.048473 0.727365 -0.296085 34O 1dz2 -0.002500 -0.002075 -0.003980 -0.000292 -0.000467 -0.003365 34O 1dxz 0.001192 -0.000600 -0.005400 -0.007841 0.003651 0.000928 34O 1dyz 0.002175 -0.000048 0.003559 0.005403 -0.000633 -0.002595 34O 1dx2y2 0.004058 0.000721 -0.001060 -0.001970 0.004018 0.006166 34O 1dxy -0.001568 -0.002120 -0.001840 -0.003137 0.001426 -0.002026 34O 2dz2 0.000848 -0.009038 0.041360 0.002897 -0.009969 0.003398 34O 2dxz 0.016900 -0.004324 -0.018884 -0.021985 0.017120 -0.001643 34O 2dyz 0.032204 0.001233 0.033466 0.024181 0.014593 -0.076097 34O 2dx2y2 -0.012023 -0.004495 0.012400 -0.023872 0.053931 -0.037159 34O 2dxy 0.000261 -0.008795 -0.018825 -0.005092 -0.015112 0.010088 34O 1f0 0.000506 -0.000945 -0.001168 -0.001700 -0.001343 0.000139 34O 1f+1 0.000427 -0.000909 -0.000272 -0.000492 -0.001541 -0.000632 34O 1f-1 -0.001436 -0.000263 -0.000425 -0.000171 0.000265 0.001277 34O 1f+2 -0.000294 -0.000337 -0.000309 0.002417 -0.003180 0.000933 34O 1f-2 0.002302 -0.000979 0.000287 -0.000541 0.000727 0.000342 34O 1f+3 0.001156 -0.000270 -0.000047 -0.000147 -0.002143 0.000497 34O 1f-3 -0.000167 -0.001195 -0.001796 0.000038 0.001190 0.003169 35O 1s 0.001294 0.000456 -0.007746 -0.002131 0.008570 -0.001781 35O 2s 0.005091 0.002037 -0.013741 -0.006522 0.018853 -0.004009 35O 3s -0.035584 -0.029419 -0.070347 0.031976 0.006420 -0.004291 35O 4s 0.225667 0.018480 0.754613 -0.079446 -0.443841 0.125468 35O 5s -1.276562 1.125575 -2.249444 0.230395 1.855487 -0.142825 35O 1pz 0.028762 -0.005437 -0.006407 -0.014125 0.019574 -0.029751 35O 1px -0.014369 -0.031024 0.001481 0.011286 0.041160 0.007121 35O 1py 0.041784 0.012928 -0.056252 0.004708 0.014524 0.020929 35O 2pz -0.014143 -0.077962 -0.127730 0.020556 0.088576 -0.080506 35O 2px -0.090676 0.005474 -0.025879 0.005223 0.162061 0.002447 35O 2py 0.060185 0.036417 -0.210200 0.016015 0.089273 0.048855 35O 3pz 0.052954 0.733208 1.124361 -0.159205 -0.556960 0.520450 35O 3px -0.527603 1.195796 -0.197687 -0.172482 0.183574 0.236483 35O 3py -0.448770 0.700919 0.358890 -0.105851 -0.635894 -0.073320 35O 1dz2 0.000542 0.002690 -0.001043 0.002019 -0.001523 -0.001962 35O 1dxz 0.002952 -0.001335 -0.003663 0.001667 -0.002938 -0.002548 35O 1dyz 0.004630 -0.001763 0.003039 -0.001870 -0.001325 0.000712 35O 1dx2y2 0.004750 -0.001375 -0.004931 0.005566 -0.004444 -0.003653 35O 1dxy 0.002956 -0.006142 0.007778 -0.000827 0.003022 0.000903 35O 2dz2 0.050603 -0.035496 0.009599 -0.040564 -0.036291 -0.011393 35O 2dxz -0.017480 0.005778 -0.020030 0.014692 0.011343 0.004444 35O 2dyz 0.042804 0.020325 0.028768 -0.004551 -0.014803 -0.005302 35O 2dx2y2 0.004833 0.026334 -0.014166 0.009266 -0.004234 -0.003178 35O 2dxy -0.015838 0.030532 0.025173 -0.032825 0.029620 0.009485 35O 1f0 -0.001897 0.001062 -0.000504 0.001582 -0.000054 0.001628 35O 1f+1 0.002309 -0.004833 0.000459 -0.000030 -0.002381 -0.000814 35O 1f-1 -0.000974 -0.001426 0.000855 0.000755 0.000698 -0.001197 35O 1f+2 0.000316 -0.001240 0.000590 -0.001004 0.001328 -0.000046 35O 1f-2 0.002237 -0.001147 -0.000260 0.000176 -0.000007 -0.000252 35O 1f+3 0.003405 -0.002014 -0.002981 0.001350 -0.001011 0.000602 35O 1f-3 0.000509 -0.004467 0.001026 -0.000617 -0.001444 0.000918 264 265 266 267 268 269 1.04917 1.05310 1.05483 1.05779 1.07574 1.09231 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.001882 0.002106 0.000228 0.000553 -0.000132 0.007596 0Cu 2s 0.005939 -0.006359 -0.000682 -0.002987 0.000631 -0.017333 0Cu 3s -0.015169 0.017453 0.001905 0.002361 -0.000700 0.072490 0Cu 4s -0.033203 0.033383 0.003714 0.026432 -0.005320 0.047985 0Cu 5s 0.372729 -0.451897 -0.135841 -0.070369 0.042334 -0.731624 0Cu 6s -0.150706 0.170342 0.116382 0.404370 -0.098078 -0.177175 0Cu 1pz 0.014754 -0.009624 -0.011453 0.001508 -0.001646 -0.005394 0Cu 1px 0.002692 -0.000310 -0.003803 0.002640 -0.002716 0.017346 0Cu 1py 0.003760 -0.003499 -0.000024 0.010911 0.000799 0.003023 0Cu 2pz -0.047536 0.031055 0.038214 -0.007516 0.005501 0.016898 0Cu 2px -0.008533 0.000801 0.013217 -0.007146 0.008279 -0.055203 0Cu 2py -0.011779 0.011031 -0.002011 -0.036592 -0.002626 -0.009847 0Cu 3pz 0.016757 -0.011458 -0.037833 0.035192 -0.005121 -0.002791 0Cu 3px 0.000635 0.003070 -0.018761 -0.011367 0.000879 0.021813 0Cu 3py -0.000837 -0.000041 0.026063 0.039345 0.001798 0.007426 0Cu 1dz2 -0.017446 0.122601 -0.004702 0.004095 -0.046724 -0.002940 0Cu 1dxz 0.135676 -0.041582 0.009817 -0.018351 0.001105 0.031666 0Cu 1dyz -0.025476 -0.018702 0.006034 -0.002804 -0.059622 -0.002706 0Cu 1dx2y2 0.073584 0.036628 0.011546 0.019931 -0.026281 -0.029510 0Cu 1dxy 0.016851 -0.006502 -0.004773 -0.007825 -0.033169 0.008988 0Cu 2dz2 -0.025575 0.090708 -0.008399 0.009211 -0.016124 0.000836 0Cu 2dxz 0.107953 -0.038175 0.014157 -0.017534 -0.001103 0.028344 0Cu 2dyz -0.021716 -0.012718 0.007047 -0.000800 0.009924 -0.000920 0Cu 2dx2y2 0.056014 0.019846 0.013621 0.011937 -0.010910 -0.029688 0Cu 2dxy 0.014015 -0.009869 -0.010325 -0.017147 -0.003344 0.002995 0Cu 3dz2 0.150612 -0.507957 0.055290 -0.066270 -0.060924 -0.037766 0Cu 3dxz -0.589559 0.191025 -0.090659 0.095045 0.028782 -0.200648 0Cu 3dyz 0.144557 0.118239 -0.030402 0.005040 -0.457725 -0.011822 0Cu 3dx2y2 -0.334975 -0.090953 -0.077248 -0.047685 0.003244 0.232859 0Cu 3dxy -0.085506 0.083913 0.074648 0.121242 -0.143601 0.008840 0Cu 4pz 0.403396 -0.254437 0.217444 -0.589508 -0.007519 -0.166032 0Cu 4px 0.128374 -0.067465 0.212654 0.057174 -0.075727 0.090986 0Cu 4py 0.278473 -0.224197 -0.585631 -0.371728 0.040843 -0.119071 0Cu 4dz2 -0.564382 0.554247 -0.038247 -0.192104 -0.362947 -0.318082 0Cu 4dxz 0.046183 -0.015053 0.150186 -0.608909 0.304191 -0.094724 0Cu 4dyz -2.082069 1.353646 0.037159 0.259181 -1.273444 -0.287842 0Cu 4dx2y2 -0.347683 0.410311 0.024961 0.715795 -0.175447 -0.155255 0Cu 4dxy -0.869634 0.676780 -0.218736 0.078722 -0.419483 -0.251436 0Cu 1f0 0.000297 0.000443 0.001867 0.000005 -0.000161 0.000331 0Cu 1f+1 0.001293 -0.001352 0.000770 0.000251 -0.000115 -0.000135 0Cu 1f-1 -0.001011 0.000733 -0.000466 0.002761 -0.000257 -0.000123 0Cu 1f+2 -0.000067 -0.000125 0.001989 0.000530 -0.000192 -0.000605 0Cu 1f-2 0.000633 -0.000806 0.000650 0.001384 0.000592 0.000003 0Cu 1f+3 0.000356 -0.000040 -0.000748 0.001301 -0.000644 -0.000552 0Cu 1f-3 0.000056 0.000172 -0.000015 -0.000004 -0.000609 -0.000417 1Cu 1s -0.001888 0.002132 -0.000102 -0.000552 -0.000029 0.007640 1Cu 2s 0.005803 -0.006381 0.000264 0.002973 -0.000127 -0.017372 1Cu 3s -0.015488 0.017776 -0.000921 -0.002368 -0.000603 0.073047 1Cu 4s -0.031762 0.033487 -0.001133 -0.025984 0.002300 0.049894 1Cu 5s 0.379902 -0.453128 0.098429 0.055082 0.005876 -0.689087 1Cu 6s -0.157180 0.181930 -0.099543 -0.397902 0.097848 -0.173098 1Cu 1pz -0.015146 0.010528 -0.011111 0.002003 -0.002175 0.005626 1Cu 1px -0.003208 0.000710 -0.004003 0.002636 -0.002474 -0.017473 1Cu 1py -0.003262 0.003071 0.000885 0.011687 0.001013 -0.003257 1Cu 2pz 0.049011 -0.034094 0.037359 -0.009052 0.007251 -0.017635 1Cu 2px 0.010168 -0.002159 0.013937 -0.007123 0.007564 0.055552 1Cu 2py 0.010146 -0.009596 -0.004882 -0.039227 -0.003348 0.010606 1Cu 3pz -0.018941 0.013847 -0.039960 0.034464 -0.006140 0.002857 1Cu 3px -0.000966 -0.001687 -0.019804 -0.011657 0.000692 -0.020749 1Cu 3py 0.002394 -0.001715 0.026225 0.041089 0.002486 -0.007776 1Cu 1dz2 -0.019397 0.122820 0.008115 -0.001826 0.042587 -0.003569 1Cu 1dxz 0.133858 -0.041024 -0.011688 0.015090 0.002497 0.031006 1Cu 1dyz -0.030065 -0.013170 -0.005298 0.002944 0.056179 -0.000972 1Cu 1dx2y2 0.072518 0.037384 -0.010389 -0.019684 0.027860 -0.030784 1Cu 1dxy 0.015492 -0.005111 0.003363 0.007283 0.031034 0.008483 1Cu 2dz2 -0.025279 0.088814 0.011120 -0.007064 0.011581 0.000189 1Cu 2dxz 0.105423 -0.036997 -0.015823 0.014298 0.003831 0.027666 1Cu 2dyz -0.022365 -0.010777 -0.006208 0.000838 -0.014807 -0.000348 1Cu 2dx2y2 0.054393 0.020315 -0.012822 -0.011970 0.012050 -0.030794 1Cu 2dxy 0.014137 -0.010101 0.008700 0.016254 0.000855 0.002048 1Cu 3dz2 0.152338 -0.507024 -0.071820 0.053365 0.071471 -0.033352 1Cu 3dxz -0.586493 0.189920 0.100236 -0.077328 -0.039532 -0.204213 1Cu 3dyz 0.146065 0.101062 0.027926 -0.004633 0.442638 -0.006491 1Cu 3dx2y2 -0.330537 -0.094115 0.075000 0.050093 -0.018536 0.248529 1Cu 3dxy -0.089197 0.085189 -0.063345 -0.115156 0.139114 0.019950 1Cu 4pz -0.410026 0.267324 0.265049 -0.525017 -0.014758 0.165110 1Cu 4px -0.138025 0.067217 0.216220 0.065984 -0.069419 -0.089052 1Cu 4py -0.290824 0.247604 -0.523698 -0.334969 0.034857 0.120100 1Cu 4dz2 -0.596477 0.544154 0.061867 0.197620 0.313893 -0.392249 1Cu 4dxz 0.039376 -0.047330 -0.149623 0.620994 -0.265082 -0.221376 1Cu 4dyz -2.117927 1.315661 0.041506 -0.170709 1.077560 -0.328437 1Cu 4dx2y2 -0.303703 0.416374 0.004783 -0.688426 0.137830 0.030350 1Cu 4dxy -0.868580 0.660224 0.259908 -0.050604 0.335882 -0.196592 1Cu 1f0 -0.000187 -0.000531 0.001952 0.000135 -0.000144 -0.000319 1Cu 1f+1 -0.001369 0.001361 0.000853 0.000357 -0.000124 0.000121 1Cu 1f-1 0.001120 -0.000801 -0.000607 0.002815 -0.000239 0.000107 1Cu 1f+2 0.000076 0.000030 0.002147 0.000597 -0.000201 0.000579 1Cu 1f-2 -0.000631 0.000743 0.000721 0.001503 0.000603 -0.000009 1Cu 1f+3 -0.000401 0.000070 -0.000828 0.001271 -0.000655 0.000559 1Cu 1f-3 -0.000053 -0.000165 0.000011 -0.000036 -0.000623 0.000406 2C 1s -0.002233 -0.000448 0.000998 0.000380 -0.000321 0.007182 2C 2s -0.006109 -0.002556 0.003087 0.003896 -0.000841 0.012877 2C 3s 0.054979 0.015190 -0.024809 -0.051743 0.004012 0.171154 2C 4s -0.089484 0.005534 0.017591 0.284121 0.010288 -1.277287 2C 5s 1.064105 -0.682114 1.470540 -2.784249 -0.353004 -2.594902 2C 1pz -0.011989 -0.008137 0.012739 -0.010936 -0.007590 -0.100274 2C 1px -0.018452 0.000511 0.003833 -0.025475 0.021416 -0.040112 2C 1py 0.036603 0.004269 0.000949 -0.008728 0.008741 -0.022850 2C 2pz -0.052376 0.071598 -0.195729 0.114658 0.075765 -0.907223 2C 2px -0.113208 0.175527 -0.169867 -0.161718 -0.212071 -0.095772 2C 2py -0.105185 -0.276801 0.382878 0.391685 0.000717 -0.737207 2C 3pz 0.052859 -0.213139 0.557435 -0.457844 -0.203712 -1.188421 2C 3px 0.289143 -0.316523 0.194972 -0.211050 0.436950 -0.453562 2C 3py 0.573090 -0.037083 0.052950 -0.678415 0.035796 -0.075882 2C 1dz2 0.004529 0.006016 -0.004466 -0.003677 -0.003057 0.007455 2C 1dxz 0.005921 -0.002352 0.001612 -0.002305 0.005132 0.003266 2C 1dyz -0.004398 -0.000791 0.002377 -0.002605 -0.000695 0.003093 2C 1dx2y2 0.003329 0.008046 -0.011458 -0.001802 -0.000499 0.001922 2C 1dxy 0.002385 0.001707 -0.004803 -0.000752 0.004524 0.001556 2C 2dz2 -0.337395 -0.422018 0.550686 0.525746 -0.048888 -0.687795 2C 2dxz -0.049596 -0.482363 0.548416 0.413701 0.213490 -0.439230 2C 2dyz 0.087814 0.370638 -0.558681 -0.187107 -0.017717 -0.306077 2C 2dx2y2 -0.166262 -0.008732 0.032899 -0.121842 -0.007047 0.007697 2C 2dxy 0.099848 0.102098 -0.251461 -0.010387 0.126202 -0.109316 2C 1f0 -0.009118 -0.007797 0.013291 0.002774 0.001203 -0.008692 2C 1f+1 -0.000291 0.012158 -0.015676 -0.003109 -0.003106 -0.009181 2C 1f-1 -0.003998 -0.009297 0.012075 0.009364 0.006686 -0.026261 2C 1f+2 -0.003180 -0.024772 0.030366 0.018254 0.003174 0.003269 2C 1f-2 -0.008555 -0.003381 0.013651 -0.000312 -0.008995 -0.003229 2C 1f+3 -0.005787 -0.004631 0.005061 0.007401 -0.004449 -0.015011 2C 1f-3 0.006190 0.024602 -0.029401 -0.023395 -0.001290 0.014123 3C 1s -0.000452 0.003900 0.000202 0.000899 -0.000689 0.006504 3C 2s -0.000757 0.010802 -0.002637 0.002420 -0.001302 0.010865 3C 3s -0.045418 -0.004956 0.054472 -0.002852 -0.022806 0.171828 3C 4s 0.212837 -0.267015 -0.324497 -0.086365 0.175903 -1.240315 3C 5s 0.655905 -1.315348 2.808793 1.141768 0.061957 -2.277938 3C 1pz -0.015097 -0.024274 -0.009837 -0.002203 0.019953 -0.024051 3C 1px -0.014423 -0.000816 0.003115 -0.005115 -0.012136 -0.022825 3C 1py -0.046392 0.034137 -0.018331 -0.011545 -0.010574 0.101423 3C 2pz 0.181470 0.130244 -0.439883 0.375756 0.004361 -0.776976 3C 2px -0.005724 0.048508 -0.197978 0.000884 0.306601 -0.365397 3C 2py -0.212457 0.338061 0.095168 0.265723 -0.052062 0.763335 3C 3pz -0.195192 -0.306112 0.573344 0.017932 0.164192 -0.060315 3C 3px -0.160562 0.008138 0.356992 -0.032304 -0.388348 -0.150219 3C 3py -0.362421 0.353597 -0.464056 -0.498977 -0.163241 1.195185 3C 1dz2 0.003889 0.007853 -0.001709 0.009512 0.002868 -0.004348 3C 1dxz 0.004466 0.004470 -0.000404 0.008843 -0.003718 -0.001541 3C 1dyz -0.003054 -0.000871 -0.002739 -0.001491 -0.000925 -0.004594 3C 1dx2y2 0.005625 -0.000813 -0.002438 -0.001872 -0.004083 -0.003256 3C 1dxy 0.000317 0.000123 -0.002582 0.001045 0.003974 -0.003382 3C 2dz2 -0.347809 -0.139923 0.235968 -0.375544 0.109459 0.424044 3C 2dxz 0.032320 -0.049095 -0.116590 0.106166 -0.107090 -0.181273 3C 2dyz 0.071354 0.509319 -0.188650 0.668099 -0.121033 0.107329 3C 2dx2y2 -0.230972 -0.448073 0.651963 -0.615255 -0.211558 0.769420 3C 2dxy -0.024155 0.009525 0.108945 0.042991 0.125842 0.302701 3C 1f0 -0.004823 -0.011052 0.014062 -0.014256 -0.008708 0.021409 3C 1f+1 -0.012008 -0.021098 0.027225 -0.031429 -0.000377 0.026703 3C 1f-1 0.003290 0.015998 -0.007160 0.019256 0.006385 -0.001814 3C 1f+2 -0.008318 -0.001985 0.002200 -0.010992 0.002653 0.012451 3C 1f-2 0.003171 0.019926 -0.009569 0.025421 -0.009720 0.004082 3C 1f+3 0.011616 -0.011128 0.002192 0.001087 -0.002043 -0.011758 3C 1f-3 -0.003516 0.011778 -0.002786 0.012726 0.004972 0.006689 4C 1s -0.002593 -0.000634 0.008756 -0.011501 -0.000325 -0.012978 4C 2s -0.005147 -0.003457 0.022617 -0.030316 -0.000893 -0.030416 4C 3s -0.086676 0.110702 -0.099136 0.234676 -0.002452 -0.130758 4C 4s 0.873401 -0.563286 -0.164974 -0.921639 0.086282 1.366430 4C 5s 1.684980 0.000144 -2.903032 2.836522 0.277376 3.095316 4C 1pz 0.072368 0.021030 -0.060200 0.064306 0.048137 -0.048746 4C 1px -0.087342 0.109647 -0.023616 -0.006175 -0.161488 -0.012086 4C 1py -0.065892 -0.076406 0.031269 0.083101 -0.025017 -0.077694 4C 2pz 0.216003 -0.247172 -0.188725 0.347604 0.087242 -0.761096 4C 2px -0.459960 0.330261 -0.040040 -0.088197 -0.077184 -0.238437 4C 2py -0.124020 -0.088314 -0.008559 0.200235 0.021907 -0.631429 4C 3pz 2.369653 -0.550337 0.015225 -1.161467 -0.166155 -0.745065 4C 3px -0.470602 0.673544 -0.186528 -0.071656 -0.165741 -0.121956 4C 3py 0.792329 -0.531246 0.555062 -0.115819 -0.100967 -1.487928 4C 1dz2 -0.003052 0.006331 -0.000001 -0.006362 -0.005813 -0.004170 4C 1dxz 0.002629 -0.000850 0.001305 0.002838 0.009143 -0.004017 4C 1dyz -0.004168 -0.000401 0.002555 -0.006000 -0.000870 -0.002828 4C 1dx2y2 0.005106 -0.000650 -0.005230 -0.006636 -0.000718 0.006741 4C 1dxy 0.007704 -0.004700 -0.001865 -0.006432 0.011441 0.002005 4C 2dz2 -0.121000 -0.314833 0.369618 0.158570 0.114315 0.158402 4C 2dxz -0.262619 0.002821 0.235930 0.022504 -0.187710 -0.068403 4C 2dyz 0.272691 0.154657 -0.295623 -0.038838 -0.045245 0.785559 4C 2dx2y2 -0.141743 -0.280916 0.166017 0.283950 -0.028105 -0.182261 4C 2dxy -0.035602 -0.008455 -0.020052 -0.031198 -0.024493 0.149328 4C 1f0 0.001881 0.013878 -0.005793 -0.001491 -0.000585 -0.007743 4C 1f+1 -0.005811 0.017231 -0.002929 -0.002427 -0.003074 -0.011680 4C 1f-1 0.000180 -0.001843 -0.004260 0.019957 0.003846 -0.026378 4C 1f+2 0.018713 -0.007040 -0.005391 -0.007860 0.006251 0.022204 4C 1f-2 -0.010194 0.004448 -0.002358 0.003748 -0.005144 -0.008610 4C 1f+3 0.008556 -0.003524 -0.000929 0.002047 0.005830 -0.001147 4C 1f-3 -0.001585 -0.004997 0.002946 0.003423 0.006515 -0.005757 5C 1s 0.003420 -0.001600 0.011296 0.008448 0.000632 -0.011988 5C 2s 0.007101 -0.001731 0.030096 0.022383 0.000724 -0.028369 5C 3s 0.093797 -0.138573 -0.260297 -0.142311 0.050937 -0.101907 5C 4s -0.665054 0.562694 1.061233 0.166619 -0.339139 1.168174 5C 5s -2.649097 1.381654 -2.793550 -2.463368 -0.462971 2.330701 5C 1pz 0.069094 0.069871 -0.085791 0.028469 -0.042582 -0.067449 5C 1px -0.041361 0.037649 -0.050115 -0.009535 0.167547 -0.026810 5C 1py 0.024344 0.071727 0.055402 0.068165 0.027988 0.053307 5C 2pz 0.205756 -0.032337 -0.233827 0.045133 -0.001104 -0.557893 5C 2px -0.240845 0.126176 -0.141864 -0.136210 0.171187 -0.277737 5C 2py -0.131984 0.104740 0.355431 0.147559 -0.047631 0.820761 5C 3pz -0.060172 -0.209918 0.099483 0.340138 0.013642 -1.454111 5C 3px -0.550588 -0.115431 0.223654 0.401812 0.050154 -0.674506 5C 3py 0.902406 0.868124 -1.238596 0.279117 0.036042 0.863256 5C 1dz2 0.003590 0.000990 -0.010333 0.002089 0.005973 -0.001956 5C 1dxz 0.002549 0.000575 -0.004103 0.003397 -0.007182 -0.004128 5C 1dyz -0.002332 -0.000491 -0.006813 -0.002130 -0.005191 0.000590 5C 1dx2y2 -0.000866 0.004439 0.000659 0.000136 -0.009821 0.006349 5C 1dxy -0.007513 0.005725 -0.002181 -0.001909 0.008462 0.003204 5C 2dz2 -0.060293 -0.411811 0.207473 -0.285330 0.019381 0.014535 5C 2dxz -0.239777 -0.106899 0.178157 -0.194217 0.018132 0.253592 5C 2dyz 0.327035 -0.020858 -0.064519 0.264982 0.135154 -0.665199 5C 2dx2y2 -0.211463 -0.126357 0.021139 -0.340727 0.120253 -0.080237 5C 2dxy 0.081141 -0.083336 0.007413 -0.051170 -0.165091 -0.268065 5C 1f0 -0.000743 0.000929 0.011280 0.002254 0.005819 0.014405 5C 1f+1 0.016406 -0.003944 -0.002333 0.003272 -0.005246 -0.002645 5C 1f-1 -0.008256 -0.006142 0.005426 -0.007665 0.002734 0.005683 5C 1f+2 -0.004482 -0.000287 0.014422 0.003596 -0.002784 0.016589 5C 1f-2 -0.004194 0.004210 0.011810 0.003879 -0.012882 0.015985 5C 1f+3 0.011687 -0.016078 -0.009205 -0.004717 0.001044 -0.016988 5C 1f-3 -0.006693 0.021395 -0.000557 0.005256 -0.000846 0.009190 6C 1s 0.002805 -0.000810 -0.011332 -0.008484 -0.000301 -0.011889 6C 2s 0.005641 0.000194 -0.030081 -0.022428 -0.000291 -0.028162 6C 3s 0.093002 -0.141735 0.253162 0.138807 -0.016016 -0.099006 6C 4s -0.620352 0.534961 -1.035235 -0.147481 0.135009 1.146718 6C 5s -2.437077 1.126746 2.882024 2.523404 0.048471 2.307306 6C 1pz -0.066872 -0.069904 -0.087582 0.028279 -0.047829 0.067516 6C 1px 0.034852 -0.029841 -0.050729 -0.012814 0.167232 0.028074 6C 1py -0.023699 -0.072573 0.053072 0.067333 0.035323 -0.051993 6C 2pz -0.208087 0.034482 -0.231769 0.045899 -0.042031 0.548685 6C 2px 0.238676 -0.111288 -0.138987 -0.150659 0.157338 0.298863 6C 2py 0.140208 -0.115046 0.349640 0.149395 0.018559 -0.812500 6C 3pz 0.092839 0.186664 0.099040 0.330467 -0.002850 1.487163 6C 3px 0.578926 0.080947 0.246469 0.381118 0.067813 0.599489 6C 3py -0.960797 -0.782727 -1.267713 0.302587 0.018201 -0.881989 6C 1dz2 0.003757 0.000823 0.010217 -0.002349 -0.005743 -0.001922 6C 1dxz 0.001989 0.000764 0.004329 -0.003159 0.007730 -0.003967 6C 1dyz -0.002319 -0.000639 0.006890 0.002035 0.005342 0.000664 6C 1dx2y2 -0.000686 0.004168 -0.000432 -0.000015 0.008910 0.006473 6C 1dxy -0.007034 0.005108 0.002539 0.002323 -0.009073 0.002863 6C 2dz2 -0.063403 -0.401998 -0.229038 0.274510 0.001697 0.021168 6C 2dxz -0.237984 -0.114088 -0.167505 0.203111 -0.026601 0.243446 6C 2dyz 0.311762 -0.007846 0.057252 -0.266540 -0.075873 -0.662858 6C 2dx2y2 -0.200384 -0.138693 -0.025838 0.345820 -0.118568 -0.086694 6C 2dxy 0.072002 -0.075278 0.001334 0.055641 0.187407 -0.262167 6C 1f0 0.001058 -0.001416 0.011580 0.002315 0.006433 -0.013945 6C 1f+1 -0.015873 0.003411 -0.002171 0.003613 -0.006801 0.001995 6C 1f-1 0.007943 0.006407 0.005498 -0.007769 0.003093 -0.005439 6C 1f+2 0.004353 0.000282 0.014092 0.003496 -0.001163 -0.016627 6C 1f-2 0.003923 -0.004223 0.011387 0.003937 -0.010495 -0.016428 6C 1f+3 -0.011456 0.016036 -0.008731 -0.004268 -0.001890 0.016316 6C 1f-3 0.005825 -0.020455 -0.001591 0.004662 0.001614 -0.008967 7C 1s -0.002586 -0.000457 -0.008645 0.011505 0.000200 -0.013077 7C 2s -0.005064 -0.003129 -0.022466 0.030259 0.001082 -0.030691 7C 3s -0.094529 0.120098 0.106264 -0.230288 -0.035699 -0.129224 7C 4s 0.925582 -0.642607 0.112324 0.897664 0.152876 1.362180 7C 5s 1.689530 -0.106906 2.871982 -2.881234 -0.045418 3.083442 7C 1pz -0.074579 -0.018171 -0.058438 0.065873 0.052275 0.050420 7C 1px 0.092722 -0.115856 -0.032436 -0.012409 -0.156814 0.005061 7C 1py 0.071308 0.069936 0.031665 0.083123 -0.022012 0.076051 7C 2pz -0.216962 0.247466 -0.179842 0.360991 0.124046 0.761447 7C 2px 0.472630 -0.338977 -0.057951 -0.109086 -0.057773 0.250953 7C 2py 0.132490 0.079562 -0.010055 0.200209 0.047599 0.636847 7C 3pz -2.387620 0.555756 0.089486 -1.108373 -0.290270 0.748245 7C 3px 0.409717 -0.670677 -0.231179 -0.123027 -0.162448 0.019043 7C 3py -0.774647 0.475581 0.576706 -0.102534 -0.194945 1.444840 7C 1dz2 -0.003153 0.006527 0.000502 0.006456 0.004879 -0.003920 7C 1dxz 0.003002 -0.000974 -0.001621 -0.002809 -0.009745 -0.004359 7C 1dyz -0.004245 -0.000415 -0.002537 0.006123 0.000731 -0.003002 7C 1dx2y2 0.005367 -0.001376 0.004908 0.006704 0.001671 0.006400 7C 1dxy 0.008344 -0.005036 0.001506 0.005959 -0.010849 0.002184 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-0.219300 0.239528 33O 3py 0.098422 -0.197791 -0.264047 -0.413872 -0.487373 -0.731651 33O 1dz2 0.001542 0.000081 0.000604 -0.001785 -0.000049 -0.002382 33O 1dxz -0.005666 0.001833 -0.005036 0.000199 0.002779 -0.001471 33O 1dyz 0.002797 -0.003671 0.000570 -0.001698 -0.003816 0.000272 33O 1dx2y2 0.002861 -0.002977 -0.000597 -0.002209 -0.003156 0.001371 33O 1dxy 0.003174 0.001963 0.002399 -0.000815 0.000142 0.002550 33O 2dz2 0.002726 0.021101 -0.034956 -0.019228 0.000800 -0.025052 33O 2dxz 0.045428 -0.036409 -0.033979 0.000916 -0.001152 0.005284 33O 2dyz 0.041404 -0.036182 0.026123 0.007508 -0.024560 0.022877 33O 2dx2y2 -0.016752 0.007619 -0.035524 -0.037565 -0.026667 -0.015850 33O 2dxy 0.060019 -0.028077 0.006311 -0.004632 -0.019139 0.020402 33O 1f0 -0.001336 -0.004302 -0.002828 -0.000222 0.001538 0.000749 33O 1f+1 -0.000371 0.002049 0.001611 0.002009 0.003503 0.001237 33O 1f-1 0.001776 0.000416 0.002675 0.001034 -0.003001 0.002599 33O 1f+2 -0.001239 0.000102 0.000506 -0.002245 -0.001845 -0.001888 33O 1f-2 -0.003959 -0.000576 -0.001144 0.000052 0.000246 -0.001847 33O 1f+3 -0.003253 0.000256 -0.001747 -0.002569 -0.001768 -0.002868 33O 1f-3 -0.001119 -0.000797 -0.000383 -0.000607 0.000947 0.000683 34O 1s -0.004638 0.007147 -0.006398 -0.005347 0.011863 0.001531 34O 2s -0.010433 0.014134 -0.015322 -0.011007 0.024299 0.003011 34O 3s -0.007621 0.047250 0.010337 -0.023477 0.046204 0.013567 34O 4s 0.197805 -0.557845 0.243006 0.398664 -0.753933 -0.134112 34O 5s 0.184298 1.118590 -0.665855 -1.529568 1.905195 0.180930 34O 1pz -0.002359 0.002972 -0.032172 0.030003 0.024306 0.034486 34O 1px 0.008032 0.013891 -0.039624 -0.031234 0.083811 -0.015162 34O 1py 0.018223 -0.014269 0.022748 0.047940 -0.040670 0.024445 34O 2pz -0.062020 -0.046830 -0.085840 0.107774 0.099018 0.125258 34O 2px 0.022527 -0.036633 -0.085301 -0.060104 0.167487 -0.023474 34O 2py -0.012691 -0.058509 0.039699 0.095671 -0.182109 -0.016744 34O 3pz 0.054213 -0.053128 0.283715 -0.104808 -0.476624 -0.484895 34O 3px 0.936440 -0.396360 0.257568 -0.192703 -0.344994 -0.098346 34O 3py -0.222828 0.418115 -0.209171 -0.205560 0.931314 0.278371 34O 1dz2 0.002479 -0.002188 -0.002599 0.000705 0.002660 0.000962 34O 1dxz 0.005345 0.001317 0.000833 -0.002568 -0.000348 -0.002798 34O 1dyz 0.000381 -0.000365 -0.002089 -0.001377 0.003150 -0.001323 34O 1dx2y2 -0.000415 -0.000547 -0.000311 0.002153 -0.002470 0.001267 34O 1dxy 0.003054 0.000726 -0.000028 -0.004080 0.001123 0.000855 34O 2dz2 0.003226 0.003949 -0.046666 0.045557 0.021035 0.034282 34O 2dxz 0.021440 0.004238 -0.014688 0.006525 0.015579 -0.002219 34O 2dyz 0.025551 -0.017641 0.010183 -0.034558 0.036563 -0.028774 34O 2dx2y2 0.046840 -0.017714 0.016201 0.031722 0.002461 0.015406 34O 2dxy -0.011532 0.027408 -0.002154 -0.013344 -0.012903 -0.005735 34O 1f0 0.001564 0.002173 0.002247 -0.002043 0.001695 -0.001921 34O 1f+1 -0.001238 -0.001144 -0.003594 0.001812 0.002596 0.002865 34O 1f-1 0.001179 0.000828 -0.000038 0.000434 0.000193 0.000935 34O 1f+2 -0.002164 -0.001262 -0.001583 0.000783 0.001102 0.001000 34O 1f-2 0.002662 0.000776 0.001098 -0.002311 0.001287 -0.002674 34O 1f+3 -0.001080 0.004951 -0.001748 -0.002921 0.001672 0.000609 34O 1f-3 -0.000527 0.000444 0.001984 -0.000387 -0.003429 0.000223 35O 1s 0.005890 -0.006492 -0.004289 0.006640 -0.012664 0.002985 35O 2s 0.010552 -0.011352 -0.008848 0.016048 -0.026022 0.006060 35O 3s 0.049384 -0.064076 -0.018837 -0.012169 -0.048864 0.018425 35O 4s -0.493542 0.621331 0.324165 -0.241900 0.810731 -0.223921 35O 5s 1.422764 -1.788153 -1.291264 0.526421 -1.986017 0.555010 35O 1pz -0.027913 0.020458 -0.035156 0.013722 -0.035893 -0.040524 35O 1px 0.075854 -0.066874 -0.038396 0.011236 -0.060222 -0.023504 35O 1py 0.001757 -0.012998 0.012632 0.035518 -0.056741 0.028141 35O 2pz -0.034280 -0.013310 -0.040607 0.010083 -0.161200 -0.025935 35O 2px 0.099188 -0.098016 -0.084956 0.008874 -0.109604 -0.068798 35O 2py 0.082141 0.038963 0.073571 0.072948 -0.147753 0.105734 35O 3pz 0.091002 0.099325 -0.013889 -0.087838 0.915388 -0.030231 35O 3px -0.278054 0.110578 -0.190921 -0.246823 0.201803 0.182435 35O 3py -0.175399 -0.057025 -0.376446 -0.207899 0.487645 -0.519469 35O 1dz2 0.000009 -0.001103 -0.003557 -0.001959 -0.000445 -0.000332 35O 1dxz 0.001421 -0.000044 0.000838 0.000681 -0.001116 -0.002355 35O 1dyz -0.000210 0.001635 0.003132 -0.001308 0.003027 0.001403 35O 1dx2y2 0.000439 0.003205 0.001765 0.000591 0.001241 0.001095 35O 1dxy -0.003355 -0.000577 0.000552 -0.003140 0.004149 -0.001428 35O 2dz2 -0.015983 0.021896 -0.051616 -0.003606 0.014368 -0.023302 35O 2dxz 0.044123 -0.010932 -0.011837 -0.011805 -0.024146 -0.008652 35O 2dyz -0.043941 0.037224 0.038693 0.018672 0.022817 0.027855 35O 2dx2y2 0.003147 0.017089 -0.022612 -0.037674 0.019725 -0.008950 35O 2dxy 0.004009 -0.012720 -0.006267 -0.038415 0.013614 -0.005208 35O 1f0 0.001559 -0.001121 0.001441 0.001152 -0.001937 0.000952 35O 1f+1 -0.001094 -0.002265 -0.002141 0.001737 -0.002158 0.000607 35O 1f-1 0.000089 -0.001917 -0.000715 -0.000302 0.001618 -0.000385 35O 1f+2 -0.002694 -0.001087 -0.001258 -0.000353 -0.000416 -0.001455 35O 1f-2 -0.002277 0.002242 0.001869 0.000537 0.002295 0.002169 35O 1f+3 0.000702 0.003903 0.002017 0.003314 0.000353 0.002038 35O 1f-3 0.002071 -0.000956 0.000650 0.003532 -0.002778 0.001725 270 271 272 273 274 275 1.10228 1.10444 1.10486 1.10825 1.11185 1.13710 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.008660 -0.000449 -0.001078 0.004139 -0.000474 -0.005929 0Cu 2s -0.025942 0.000889 0.002283 -0.011974 0.008498 0.027776 0Cu 3s 0.072273 -0.004514 -0.010595 0.035271 0.008040 -0.032657 0Cu 4s 0.139627 -0.000796 -0.004952 0.061442 -0.098858 -0.229474 0Cu 5s -2.048072 0.027997 0.168155 -1.081427 -0.638140 3.420034 0Cu 6s 0.531387 -0.016495 -0.044663 0.259492 0.148947 -1.026188 0Cu 1pz -0.002966 0.001031 -0.005462 -0.007718 0.004059 -0.002009 0Cu 1px 0.015063 0.005761 -0.009990 0.007895 -0.009669 0.006001 0Cu 1py 0.006910 -0.002000 0.007033 -0.004987 -0.004092 0.003132 0Cu 2pz 0.009082 -0.004652 0.016526 0.024041 -0.012035 0.007377 0Cu 2px -0.047001 -0.017911 0.030992 -0.024177 0.028581 -0.022400 0Cu 2py -0.020920 0.006975 -0.022742 0.015158 0.012950 -0.010808 0Cu 3pz -0.000516 0.021169 0.013161 0.001633 -0.007190 -0.013634 0Cu 3px 0.006711 0.003955 0.001437 -0.002354 0.018480 0.046817 0Cu 3py -0.011025 -0.011714 0.008412 0.011828 -0.003304 0.012245 0Cu 1dz2 0.012498 0.019804 -0.038589 0.001098 -0.000495 -0.032912 0Cu 1dxz 0.023359 0.040579 0.030240 0.040140 0.000716 -0.042073 0Cu 1dyz 0.022748 -0.064393 0.037420 -0.015495 -0.001663 -0.010500 0Cu 1dx2y2 -0.032433 0.053832 -0.002870 -0.031974 -0.005563 0.059609 0Cu 1dxy -0.041887 -0.010206 0.005199 0.032148 -0.001305 0.034977 0Cu 2dz2 0.014260 0.018144 -0.028399 0.003159 -0.006102 -0.028024 0Cu 2dxz 0.025497 0.032980 0.017442 0.031783 -0.007548 -0.037535 0Cu 2dyz 0.017876 -0.042947 0.027197 -0.010230 -0.001462 -0.008793 0Cu 2dx2y2 -0.037702 0.040270 -0.001583 -0.027854 0.008430 0.053414 0Cu 2dxy -0.034489 -0.004216 0.005669 0.019726 0.005227 0.029324 0Cu 3dz2 -0.142185 -0.130879 0.158784 -0.057246 0.052307 0.248751 0Cu 3dxz -0.235882 -0.186676 -0.077041 -0.211182 0.068237 0.333437 0Cu 3dyz -0.116586 0.201405 -0.147111 0.036821 0.004888 0.074967 0Cu 3dx2y2 0.348508 -0.230012 0.008264 0.213140 -0.085134 -0.477878 0Cu 3dxy 0.241225 0.003933 -0.044153 -0.077026 -0.058950 -0.246304 0Cu 4pz 0.024899 -0.500525 -1.040469 -0.538321 0.108050 0.075758 0Cu 4px 0.203875 -0.036611 -0.568069 0.272189 -0.081545 -0.437206 0Cu 4py 0.795270 0.210330 0.340809 -0.967688 0.022338 -0.012043 0Cu 4dz2 -0.544284 -0.519516 0.361524 -0.420947 1.424207 0.731944 0Cu 4dxz -0.698029 -0.016235 0.055216 -0.417009 2.180466 1.008686 0Cu 4dyz -0.179023 0.350068 -0.283298 -0.421086 0.185172 0.162921 0Cu 4dx2y2 0.900583 -0.136464 -0.145212 0.282196 -3.205708 -1.432522 0Cu 4dxy 0.147544 -0.241781 0.140233 -0.291618 -1.056485 -0.210984 0Cu 1f0 -0.000235 -0.000442 0.000643 0.000277 0.000469 0.001173 0Cu 1f+1 -0.000336 0.000756 0.000509 0.000720 -0.000349 -0.000877 0Cu 1f-1 -0.000200 0.000196 0.000722 -0.000313 -0.000066 0.000085 0Cu 1f+2 -0.000360 -0.000102 -0.000315 0.000071 -0.000609 -0.001367 0Cu 1f-2 -0.000368 0.000322 0.000030 0.000607 -0.000127 -0.000532 0Cu 1f+3 -0.000020 0.001790 -0.000195 -0.000254 -0.000740 -0.001513 0Cu 1f-3 -0.000628 -0.000037 -0.000432 0.000590 -0.000397 -0.001252 1Cu 1s 0.008539 0.000473 -0.001473 0.004206 0.000046 -0.005885 1Cu 2s -0.024747 -0.001964 0.003240 -0.012221 -0.007045 0.027430 1Cu 3s 0.072725 0.003028 -0.014284 0.035780 -0.011325 -0.032707 1Cu 4s 0.130206 0.015179 -0.008695 0.064844 0.089663 -0.229825 1Cu 5s -2.041458 -0.156897 0.264669 -1.051470 0.756633 3.381810 1Cu 6s 0.519569 0.053158 -0.072968 0.252596 -0.186305 -1.003940 1Cu 1pz 0.002173 0.004069 0.003104 0.008197 0.003319 0.001904 1Cu 1px -0.016273 0.009385 0.003070 -0.007091 -0.009179 -0.006290 1Cu 1py -0.005170 -0.008230 -0.002700 0.004010 -0.004317 -0.003396 1Cu 2pz -0.006365 -0.013298 -0.008457 -0.025849 -0.009743 -0.007039 1Cu 2px 0.050931 -0.029229 -0.009578 0.021631 0.027114 0.023336 1Cu 2py 0.015361 0.026657 0.008539 -0.012139 0.013665 0.011702 1Cu 3pz -0.002668 0.004949 -0.022911 0.001806 -0.006818 0.013583 1Cu 3px -0.008875 0.001825 -0.002858 0.003640 0.018120 -0.047589 1Cu 3py 0.013316 -0.010415 0.001064 -0.012133 -0.002793 -0.013124 1Cu 1dz2 0.020658 -0.040447 -0.011965 -0.002862 0.000358 -0.034659 1Cu 1dxz 0.029900 -0.002957 0.048880 0.037795 -0.005165 -0.043138 1Cu 1dyz 0.004947 0.075121 -0.022784 -0.006277 0.001996 -0.012028 1Cu 1dx2y2 -0.023078 -0.038809 0.038175 -0.038799 0.009305 0.060716 1Cu 1dxy -0.043677 -0.001654 0.000739 0.031767 -0.000920 0.035557 1Cu 2dz2 0.020350 -0.031877 -0.006177 -0.000123 0.005725 -0.028918 1Cu 2dxz 0.030222 -0.006339 0.034419 0.029724 0.004027 -0.038044 1Cu 2dyz 0.005631 0.050336 -0.013248 -0.004170 0.001853 -0.009450 1Cu 2dx2y2 -0.029182 -0.030496 0.029356 -0.033171 -0.005104 0.053839 1Cu 2dxy -0.034587 -0.002725 0.003990 0.018774 -0.006406 0.029703 1Cu 3dz2 -0.182994 0.181822 0.024480 -0.036366 -0.046527 0.260755 1Cu 3dxz -0.267799 0.038183 -0.179800 -0.206857 -0.042778 0.345248 1Cu 3dyz -0.053075 -0.283447 0.065446 0.010662 -0.009342 0.080923 1Cu 3dx2y2 0.304177 0.190433 -0.177076 0.252690 0.056577 -0.493090 1Cu 3dxy 0.245464 0.014093 -0.041259 -0.069570 0.060243 -0.255238 1Cu 4pz -0.003031 0.347485 1.058423 0.497312 0.045824 -0.074977 1Cu 4px -0.229851 0.368028 0.408220 -0.250791 -0.075997 0.420093 1Cu 4py -0.748249 -0.389209 -0.270412 0.925018 -0.037942 0.010698 1Cu 4dz2 -0.637132 0.503852 -0.126391 -0.425579 -1.390730 0.818303 1Cu 4dxz -0.628072 -0.054901 0.029195 -0.529738 -2.146446 1.138080 1Cu 4dyz -0.086051 -0.487822 0.103492 -0.501257 -0.149541 0.181025 1Cu 4dx2y2 0.770978 0.143106 -0.163352 0.468299 3.166397 -1.608504 1Cu 4dxy 0.028016 0.286944 -0.068125 -0.192860 1.079999 -0.258390 1Cu 1f0 0.000353 -0.000642 -0.000155 -0.000403 0.000520 -0.001169 1Cu 1f+1 0.000277 0.000231 -0.000982 -0.000673 -0.000291 0.000854 1Cu 1f-1 0.000249 -0.000351 -0.000654 0.000334 -0.000073 -0.000135 1Cu 1f+2 0.000459 0.000193 0.000291 -0.000127 -0.000623 0.001352 1Cu 1f-2 0.000337 0.000346 -0.000257 -0.000595 -0.000112 0.000518 1Cu 1f+3 -0.000306 0.001231 -0.001203 0.000503 -0.000774 0.001493 1Cu 1f-3 0.000668 0.000482 0.000294 -0.000562 -0.000364 0.001186 2C 1s 0.006795 0.000032 -0.002280 0.003025 -0.000511 -0.000104 2C 2s 0.016148 0.000860 -0.004565 0.007413 -0.001064 -0.007278 2C 3s 0.037308 -0.032272 -0.046778 0.017381 0.003225 0.300669 2C 4s -0.670711 0.168567 0.362774 -0.310807 -0.005590 -1.397445 2C 5s -3.559823 -0.101713 0.774695 -1.405457 0.045414 3.135121 2C 1pz -0.073634 0.035291 0.000213 -0.032549 0.012522 -0.055700 2C 1px -0.000822 -0.048816 0.052991 -0.021865 -0.032332 -0.017597 2C 1py -0.061516 -0.018843 0.036054 -0.032775 -0.008622 0.009265 2C 2pz -0.489138 0.157030 0.055666 -0.475092 0.265045 -0.964084 2C 2px -0.440533 -0.105157 0.701374 0.404763 -0.594846 -0.244224 2C 2py -0.104414 -0.019375 0.299614 0.176614 -0.167030 -0.374471 2C 3pz -0.991226 0.201457 0.219221 -0.350158 -0.028427 0.409731 2C 3px -0.097254 -0.480054 0.219004 -0.153107 0.206394 0.092579 2C 3py -0.757067 -0.080163 0.222871 -0.343133 0.020780 0.173778 2C 1dz2 0.001256 -0.002305 -0.000785 0.000868 -0.001423 0.005911 2C 1dxz 0.003283 -0.001525 0.000699 0.001043 0.001707 0.005030 2C 1dyz 0.002798 -0.000217 0.002018 0.003878 -0.003092 0.000956 2C 1dx2y2 -0.004524 -0.002331 0.006991 0.000492 -0.004414 -0.004866 2C 1dxy 0.002419 0.002104 -0.009564 -0.007517 0.010059 -0.002329 2C 2dz2 0.073931 0.110950 0.192748 0.312448 -0.168992 -0.226343 2C 2dxz 0.364649 -0.102586 -0.268222 -0.113587 0.271063 0.062562 2C 2dyz -0.578087 -0.028524 0.452913 -0.137373 -0.185867 -0.803716 2C 2dx2y2 -0.006242 -0.147153 0.302295 0.257747 -0.316059 0.074476 2C 2dxy 0.124515 0.231450 -0.808454 -0.774186 0.852529 -0.274574 2C 1f0 -0.008762 -0.007006 0.030776 0.025275 -0.030857 -0.001793 2C 1f+1 -0.006577 0.009758 -0.019953 -0.027634 0.024764 -0.019759 2C 1f-1 -0.002264 0.007549 -0.009692 -0.013940 0.012306 -0.015919 2C 1f+2 0.026607 0.003357 -0.024191 0.000604 0.012678 0.026445 2C 1f-2 0.000054 -0.005795 0.008792 0.007708 -0.008390 0.004273 2C 1f+3 -0.008008 -0.008902 0.024916 0.015488 -0.019620 -0.005968 2C 1f-3 -0.015811 -0.001865 0.010056 -0.005082 -0.007795 -0.012200 3C 1s 0.006401 0.000807 -0.000893 0.002835 0.000206 0.000246 3C 2s 0.015126 0.001533 -0.001098 0.005730 -0.000157 -0.006366 3C 3s 0.039282 0.046660 -0.045518 0.052470 0.014370 0.299067 3C 4s -0.650967 -0.273905 0.284116 -0.472180 -0.060327 -1.409103 3C 5s -3.311967 -1.111219 0.317180 -1.361690 0.126958 3.053244 3C 1pz -0.064496 -0.050301 0.025108 -0.025106 0.023056 0.006424 3C 1px -0.033911 0.052982 -0.028506 -0.037575 -0.033027 0.002268 3C 1py 0.060822 0.023323 -0.030368 0.038573 0.006918 0.058012 3C 2pz -0.168969 -0.333802 -0.053831 0.114272 0.186573 -0.337481 3C 2px 0.203092 0.523401 0.501490 -0.510842 -0.607973 -0.191606 3C 2py 0.584830 0.200053 -0.101479 0.280821 -0.031633 1.028578 3C 3pz -0.662783 -0.436725 0.150639 -0.425494 0.034989 0.161125 3C 3px -0.520337 0.253416 -0.221532 -0.158594 0.206408 0.136041 3C 3py 0.868708 0.299140 -0.239102 0.432922 0.111441 -0.397752 3C 1dz2 0.004683 0.005696 0.004118 -0.003188 -0.007533 0.001583 3C 1dxz -0.000772 -0.007962 -0.004117 0.007977 0.007641 0.003252 3C 1dyz -0.004361 -0.002683 0.000186 -0.003004 0.001898 0.000685 3C 1dx2y2 -0.003334 -0.003069 -0.001256 0.001941 0.003211 -0.009495 3C 1dxy -0.002761 -0.001654 0.000555 0.001480 -0.000325 -0.003052 3C 2dz2 0.108702 0.504587 0.292053 -0.487597 -0.460325 0.196747 3C 2dxz -0.394705 -0.709210 -0.358968 0.393397 0.645478 -0.193499 3C 2dyz 0.362852 -0.113759 -0.243274 0.477591 0.190402 0.793456 3C 2dx2y2 -0.387360 -0.252346 -0.373119 0.175444 0.424750 0.021394 3C 2dxy 0.265394 0.016607 0.161028 -0.034084 -0.098217 0.369223 3C 1f0 -0.009377 -0.017721 -0.016487 0.016446 0.022959 0.000047 3C 1f+1 -0.003712 0.018825 0.006264 -0.017106 -0.013985 -0.006011 3C 1f-1 0.014353 0.009795 0.005543 -0.000718 -0.009518 0.014340 3C 1f+2 0.002584 0.009755 -0.003213 0.000837 -0.001778 0.003752 3C 1f-2 0.012863 -0.012266 -0.009161 0.018252 0.008851 0.025565 3C 1f+3 -0.024490 -0.039746 -0.018492 0.020323 0.033012 -0.021718 3C 1f-3 0.007251 -0.008880 -0.007770 0.013436 0.011333 0.018830 4C 1s -0.000991 0.002376 0.002770 -0.000284 0.001940 -0.017691 4C 2s -0.002518 0.005906 0.006185 -0.000182 0.005557 -0.040001 4C 3s -0.027728 -0.020659 0.060606 -0.046304 -0.037338 -0.258553 4C 4s -0.343793 -0.058787 -0.460596 0.011303 0.157721 3.020096 4C 5s 2.465925 -0.017699 -0.788765 1.237682 -0.310264 -0.795384 4C 1pz -0.059502 0.030924 -0.010154 -0.041769 0.017079 -0.051095 4C 1px -0.045243 -0.038039 0.074099 0.017282 -0.079002 -0.010401 4C 1py -0.019552 -0.034174 0.041810 0.002153 -0.011641 -0.002186 4C 2pz -0.571593 0.159105 0.254346 -0.170007 -0.058891 -0.555617 4C 2px -0.106572 -0.154202 -0.054953 -0.247429 0.369297 -0.111785 4C 2py -0.322969 0.054948 0.101251 -0.151235 0.112592 -0.316442 4C 3pz -2.684180 0.049266 0.431834 -0.960593 0.311795 2.229854 4C 3px -0.593019 0.274341 -0.336791 -0.590486 -1.428706 0.375078 4C 3py -1.146771 -0.088448 0.183208 -0.343777 -0.367642 1.861857 4C 1dz2 -0.001203 -0.004131 0.006077 0.002971 -0.001631 -0.006116 4C 1dxz 0.004519 0.006944 -0.006163 -0.004016 0.002235 -0.006756 4C 1dyz -0.002189 0.004226 0.000038 -0.001467 0.001294 -0.004191 4C 1dx2y2 -0.002379 0.005387 -0.004632 -0.000723 0.004271 0.010648 4C 1dxy -0.001320 -0.004826 -0.000631 -0.002945 -0.000646 0.004780 4C 2dz2 0.292148 -0.031337 -0.020253 0.290977 -0.147318 0.385989 4C 2dxz 0.168040 0.055737 -0.231992 -0.103395 0.184284 0.055420 4C 2dyz 0.247232 0.080354 -0.310016 0.017922 0.081334 0.573171 4C 2dx2y2 0.092542 0.250447 -0.224726 -0.018499 0.107972 0.077985 4C 2dxy 0.037115 -0.435477 0.238580 0.124759 -0.171525 0.269217 4C 1f0 -0.002024 -0.000515 -0.005844 -0.010577 0.008549 -0.012458 4C 1f+1 -0.008947 -0.002266 0.013537 -0.000016 -0.006663 -0.017124 4C 1f-1 -0.003995 0.006296 0.005220 -0.004240 -0.001328 -0.038783 4C 1f+2 0.003152 0.003012 0.001678 0.009580 -0.011619 0.023199 4C 1f-2 -0.007245 -0.005417 0.013466 0.005743 -0.004392 -0.014195 4C 1f+3 -0.001016 -0.002473 0.013033 0.010297 -0.015076 -0.002830 4C 1f-3 -0.005031 0.000406 0.008013 -0.001401 -0.011788 -0.008937 5C 1s -0.000251 0.000101 0.000554 -0.000416 -0.002995 -0.017983 5C 2s -0.000973 0.002146 0.000041 -0.000798 -0.007750 -0.040622 5C 3s -0.012454 -0.127828 0.101811 -0.030077 0.013274 -0.267758 5C 4s -0.491876 0.730754 -0.628068 0.000751 0.107698 3.093566 5C 5s 2.140144 0.951104 -0.573442 0.911100 0.419268 -0.665725 5C 1pz -0.013598 -0.037823 0.000707 0.013363 0.039360 -0.011677 5C 1px 0.016174 0.077193 0.032265 -0.046386 -0.064962 -0.000655 5C 1py 0.076751 0.037130 -0.021446 0.043545 -0.004715 0.050703 5C 2pz -0.252396 0.042467 0.094819 -0.200902 -0.142739 -0.282232 5C 2px -0.278884 -0.069053 -0.076255 0.017352 0.302290 -0.212015 5C 2py 0.573820 -0.035189 -0.119990 0.398320 0.109048 0.551874 5C 3pz -0.939206 -0.092665 0.105405 -0.372188 0.609195 1.665528 5C 3px -0.863860 -0.627242 -0.001952 -0.228992 -1.396356 1.049816 5C 3py 2.598906 0.569777 -0.238859 1.391708 -0.548133 -2.232566 5C 1dz2 0.004768 -0.004199 0.004184 0.000034 0.000611 -0.005886 5C 1dxz 0.000482 0.002421 -0.001255 0.001647 -0.003577 -0.007672 5C 1dyz 0.002454 -0.003993 0.000068 0.002780 0.000637 0.000376 5C 1dx2y2 -0.004115 0.001188 -0.005886 0.001702 -0.000345 0.009408 5C 1dxy 0.000702 0.013738 0.001422 -0.003002 -0.002816 0.008002 5C 2dz2 -0.225708 -0.336959 0.059908 -0.108013 0.104417 -0.335885 5C 2dxz -0.005221 0.496846 -0.036992 -0.113651 -0.171586 0.069651 5C 2dyz -0.170363 -0.105881 0.076521 -0.028832 -0.047573 -0.604451 5C 2dx2y2 -0.291583 0.021233 -0.042307 -0.148120 0.081623 -0.223491 5C 2dxy -0.103416 0.280023 0.142153 -0.272568 -0.230437 -0.253714 5C 1f0 -0.001635 -0.009676 -0.002840 0.007347 0.011354 0.017865 5C 1f+1 -0.000043 -0.001435 0.004929 -0.003974 -0.009313 -0.006232 5C 1f-1 -0.000632 0.007735 0.001648 -0.004305 -0.001472 0.002375 5C 1f+2 0.008972 0.015078 0.001416 -0.004471 -0.009852 0.028983 5C 1f-2 0.003251 0.002959 -0.008687 0.001699 -0.004208 0.025676 5C 1f+3 0.001073 0.000062 0.013063 -0.012688 -0.014314 -0.027069 5C 1f-3 0.009468 0.018090 -0.000516 -0.004476 -0.006917 0.019037 6C 1s -0.000554 0.000826 0.000523 0.000012 0.002495 -0.018081 6C 2s -0.001127 -0.000332 0.002014 -0.000036 0.006625 -0.040938 6C 3s -0.056165 0.163849 -0.044918 -0.007987 -0.021394 -0.262728 6C 4s -0.202796 -1.062722 0.264583 -0.165496 -0.001092 3.068040 6C 5s 2.407449 -0.911846 0.253932 0.731139 -0.492594 -0.665463 6C 1pz 0.021483 -0.021610 0.029245 -0.015394 0.038174 0.008088 6C 1px -0.026360 0.017622 -0.073122 0.049434 -0.067392 0.003890 6C 1py -0.086841 0.034376 -0.012535 -0.037856 -0.004439 -0.050168 6C 2pz 0.259939 -0.040680 -0.093272 0.194256 -0.155390 0.286759 6C 2px 0.267919 0.060280 0.090926 -0.004761 0.308774 0.203642 6C 2py -0.585736 0.031977 0.120231 -0.384674 0.120608 -0.552006 6C 3pz 0.950057 -0.100928 -0.035391 0.376003 0.491391 -1.704327 6C 3px 1.017709 -0.329492 0.359895 0.091799 -1.443507 -0.955976 6C 3py -2.680439 0.328166 -0.112658 -1.364722 -0.402325 2.251288 6C 1dz2 0.003137 0.006804 -0.000818 0.001193 -0.000886 -0.005751 6C 1dxz 0.000720 -0.002611 0.000857 0.001731 0.003200 -0.007693 6C 1dyz 0.001491 0.002771 -0.003449 0.003147 -0.000787 0.000438 6C 1dx2y2 -0.003047 -0.006129 -0.002018 0.001253 0.000603 0.009292 6C 1dxy 0.003436 -0.007681 0.010849 -0.004391 0.003180 0.007768 6C 2dz2 -0.304550 0.238545 -0.191863 -0.062628 -0.121065 -0.327672 6C 2dxz 0.095487 -0.349104 0.339446 -0.157699 0.167587 0.063708 6C 2dyz -0.204717 0.125066 -0.038564 -0.008509 0.042524 -0.604854 6C 2dx2y2 -0.277230 -0.078893 0.004998 -0.151693 -0.084648 -0.219271 6C 2dxy -0.073585 -0.054387 0.293749 -0.281004 0.238817 -0.255562 6C 1f0 0.002617 -0.002637 0.008283 -0.007412 0.011507 -0.018193 6C 1f+1 0.001514 -0.005410 -0.001681 0.002828 -0.009261 0.006418 6C 1f-1 -0.000671 0.003517 -0.006816 0.004852 -0.001464 -0.002317 6C 1f+2 -0.011850 0.007076 -0.012151 0.005843 -0.010870 -0.028484 6C 1f-2 -0.005147 0.008388 0.002345 -0.000941 -0.005082 -0.025270 6C 1f+3 0.001613 -0.012214 -0.006955 0.010599 -0.014037 0.027309 6C 1f-3 -0.013324 0.010388 -0.013223 0.006370 -0.008044 -0.018476 7C 1s -0.000718 0.000327 0.003286 -0.000655 -0.002234 -0.017567 7C 2s -0.001820 0.000212 0.007697 -0.001164 -0.006319 -0.039569 7C 3s -0.030288 0.054301 0.025840 -0.046350 0.036755 -0.266003 7C 4s -0.356399 -0.338477 -0.287139 0.051239 -0.105309 3.057151 7C 5s 2.451448 -0.152681 -0.684534 1.284442 0.252698 -0.777272 7C 1pz 0.049713 0.036624 -0.017211 0.049152 0.015560 0.050580 7C 1px 0.058238 -0.063790 -0.031801 -0.028548 -0.074866 0.017796 7C 1py 0.029075 -0.049781 -0.004692 -0.007572 -0.013383 0.003534 7C 2pz 0.554058 0.002893 -0.311221 0.184140 -0.073470 0.555560 7C 2px 0.111733 -0.056699 0.162979 0.247629 0.347813 0.105729 7C 2py 0.305952 0.005761 -0.119718 0.166243 0.092721 0.314551 7C 3pz 2.672838 0.154474 -0.523628 0.956419 0.213899 -2.248241 7C 3px 0.527032 0.475001 -0.034941 0.539186 -1.476445 -0.258607 7C 3py 1.175690 0.019306 -0.137429 0.293042 -0.468532 -1.831889 7C 1dz2 -0.002384 0.006705 0.001572 0.003729 0.001310 -0.006427 7C 1dxz 0.006496 -0.007451 -0.000116 -0.005394 -0.001928 -0.006683 7C 1dyz -0.001496 -0.002712 0.003228 -0.001562 -0.001037 -0.004111 7C 1dx2y2 -0.000963 -0.006978 0.001071 -0.001436 -0.003757 0.010983 7C 1dxy -0.002581 0.003006 -0.003882 -0.002106 0.001147 0.004986 7C 2dz2 0.284912 0.036154 -0.032950 0.296474 0.137286 0.391243 7C 2dxz 0.207028 -0.162585 -0.138711 -0.134806 -0.170650 0.048085 7C 2dyz 0.276884 -0.234818 -0.173799 -0.001837 -0.085215 0.578439 7C 2dx2y2 0.160332 -0.294719 0.025830 -0.059349 -0.082631 0.075520 7C 2dxy -0.067459 0.448934 -0.138844 0.203976 0.165618 0.263647 7C 1f0 0.001080 0.003631 0.005309 0.011355 0.008071 0.012099 7C 1f+1 0.010168 -0.008949 -0.008274 -0.000430 -0.005741 0.017945 7C 1f-1 0.002808 0.000760 -0.007512 0.005510 -0.001124 0.038984 7C 1f+2 -0.002597 0.001061 -0.003919 -0.010309 -0.011003 -0.023069 7C 1f-2 0.009064 -0.010741 -0.006174 -0.006771 -0.003433 0.014586 7C 1f+3 0.003124 -0.009855 -0.007949 -0.011706 -0.013988 0.003352 7C 1f-3 0.005714 -0.004773 -0.006368 0.000977 -0.011433 0.009529 8C 1s 0.006603 -0.000726 -0.000259 0.002718 -0.000357 0.000214 8C 2s 0.015265 -0.000547 -0.000452 0.005697 -0.000295 -0.006441 8C 3s 0.058520 -0.067000 0.010622 0.040047 -0.010219 0.298165 8C 4s -0.756382 0.370001 -0.026757 -0.405565 0.054358 -1.402319 8C 5s -3.513830 0.702917 -0.402167 -1.242700 0.066220 3.060754 8C 1pz 0.076455 -0.042188 0.015132 0.020175 0.021936 -0.008646 8C 1px 0.020572 0.056990 -0.020577 0.042746 -0.036109 -0.000073 8C 1py -0.069406 0.036530 0.003044 -0.033336 0.006581 -0.057917 8C 2pz 0.228781 -0.151456 0.280171 -0.139142 0.177176 0.325693 8C 2px -0.225267 -0.136847 -0.681726 0.504724 -0.630099 0.212491 8C 2py -0.644089 0.165867 -0.080299 -0.242822 -0.051355 -1.021204 8C 3pz 0.751862 -0.327259 0.172980 0.383828 0.015813 -0.161599 8C 3px 0.431490 0.401319 -0.070061 0.210136 0.184139 -0.150634 8C 3py -0.957768 0.334297 -0.030527 -0.371614 0.158359 0.396050 8C 1dz2 0.005212 0.000716 0.006014 -0.003389 0.007846 0.001193 8C 1dxz -0.001712 0.001027 -0.008560 0.008029 -0.007858 0.003451 8C 1dyz -0.005018 0.001488 -0.001674 -0.002500 -0.001743 0.000921 8C 1dx2y2 -0.003585 0.000573 -0.003091 0.001829 -0.003500 -0.009358 8C 1dxy -0.003203 0.000923 -0.000708 0.001554 0.000110 -0.003251 8C 2dz2 0.161430 -0.050128 0.546646 -0.491965 0.466009 0.182978 8C 2dxz -0.484256 0.078771 -0.735366 0.418559 -0.673971 -0.175098 8C 2dyz 0.376544 -0.106421 -0.253759 0.460386 -0.173648 0.796056 8C 2dx2y2 -0.371217 -0.217155 -0.379163 0.156863 -0.451791 0.032921 8C 2dxy 0.243397 0.151262 0.111326 -0.028391 0.105121 0.360174 8C 1f0 0.010117 0.004656 0.021952 -0.015766 0.024010 -0.000748 8C 1f+1 0.000578 0.006478 -0.018773 0.018013 -0.013876 0.006496 8C 1f-1 -0.015678 -0.000281 -0.009973 0.001161 -0.010623 -0.014137 8C 1f+2 -0.005255 0.008640 -0.005578 0.000566 -0.001797 -0.003520 8C 1f-2 -0.011448 -0.000770 0.015218 -0.018342 0.008442 -0.025349 8C 1f+3 0.029486 -0.005993 0.039421 -0.021480 0.034307 0.020909 8C 1f-3 -0.006369 0.000802 0.012354 -0.013659 0.011721 -0.019080 9C 1s 0.006901 -0.000718 -0.001980 0.002924 0.000332 -0.000099 9C 2s 0.016600 -0.001689 -0.003750 0.006907 0.000556 -0.007305 9C 3s 0.030695 -0.006299 -0.052451 0.023618 -0.003787 0.303284 9C 4s -0.638733 0.051174 0.385229 -0.338801 0.026334 -1.411553 9C 5s -3.618768 0.060359 0.737446 -1.314629 0.104761 3.118858 9C 1pz 0.063722 0.036608 -0.028348 0.039842 0.010671 0.054892 9C 1px 0.014400 -0.068709 0.000069 0.013575 -0.031804 0.023024 9C 1py 0.068284 -0.035309 -0.015347 0.027006 -0.012849 -0.007522 9C 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-0.004587 -0.000834 34O 1dyz 0.000967 -0.002559 0.000784 0.002076 0.001881 -0.006552 34O 1dx2y2 -0.002842 -0.002611 -0.004712 0.001646 -0.002636 -0.000367 34O 1dxy 0.002570 0.001682 -0.004277 0.004192 -0.000786 -0.003072 34O 2dz2 -0.036620 -0.048739 0.034108 0.013450 -0.022037 -0.009427 34O 2dxz -0.016053 0.009273 -0.018551 -0.015835 -0.016153 -0.004932 34O 2dyz 0.017219 -0.006626 -0.029180 -0.000947 0.024003 -0.033454 34O 2dx2y2 -0.008076 0.001746 0.007337 0.011164 0.021047 -0.049452 34O 2dxy 0.011851 -0.004135 -0.035810 0.007442 -0.016127 -0.009330 34O 1f0 0.001282 0.002237 -0.001516 0.000800 -0.001407 -0.000752 34O 1f+1 -0.001413 0.000073 -0.000963 -0.000219 -0.001046 0.000907 34O 1f-1 -0.000373 -0.001439 0.000268 0.000526 -0.000930 0.000220 34O 1f+2 0.000823 -0.000867 0.003225 -0.001415 0.002918 0.002031 34O 1f-2 -0.000219 0.000482 0.000402 -0.000413 0.002259 0.000583 34O 1f+3 0.001147 -0.002463 -0.002202 0.002511 -0.002322 0.003414 34O 1f-3 0.001068 0.000023 0.000771 -0.000613 0.002309 0.000647 35O 1s 0.004791 0.001615 0.000425 0.002512 0.008002 -0.003991 35O 2s 0.006594 0.003142 0.002743 0.005336 0.017786 -0.005239 35O 3s 0.086340 0.012762 -0.037882 0.010263 0.006942 -0.073038 35O 4s -0.744704 -0.193278 0.189680 -0.211424 -0.437225 0.756606 35O 5s 2.377428 0.631154 -0.190727 1.070125 1.313870 -3.339237 35O 1pz 0.032395 -0.049313 -0.036980 -0.043830 -0.028315 0.038017 35O 1px 0.042134 -0.039802 -0.014882 -0.013976 -0.029733 -0.017340 35O 1py -0.016552 0.002170 -0.010423 -0.024160 0.010377 -0.016870 35O 2pz 0.167601 -0.069245 -0.142969 -0.093313 -0.009693 -0.037694 35O 2px 0.094024 -0.070412 -0.017588 -0.021590 -0.029704 -0.135982 35O 2py 0.049405 0.006802 0.001019 -0.059258 0.074016 -0.147375 35O 3pz -1.035420 -0.226776 0.691871 0.116526 -0.504353 0.900333 35O 3px 0.116924 0.010516 0.476717 0.433775 0.345349 -0.555248 35O 3py -0.565277 0.548823 0.267775 0.520173 -0.178783 0.690084 35O 1dz2 -0.000696 0.000367 0.001172 0.005102 0.001948 0.002162 35O 1dxz -0.004460 0.003855 0.000775 0.002444 0.002043 -0.000402 35O 1dyz -0.003816 -0.001161 0.002965 -0.000438 -0.000100 0.006269 35O 1dx2y2 -0.003030 0.007271 -0.003470 0.002568 0.002900 0.003152 35O 1dxy 0.000072 -0.007026 -0.000261 -0.004175 -0.003201 0.003494 35O 2dz2 0.029613 -0.030474 0.034158 0.002900 -0.017810 0.041893 35O 2dxz -0.014948 0.012695 0.020845 0.017586 0.020847 0.002764 35O 2dyz -0.048611 0.000481 -0.023837 0.020497 -0.017242 0.026641 35O 2dx2y2 0.020061 0.006765 0.007668 0.023252 0.036009 -0.004224 35O 2dxy 0.016792 -0.019420 0.037546 -0.006208 0.014414 -0.008608 35O 1f0 -0.000398 -0.000486 -0.001040 -0.000798 -0.002032 -0.001105 35O 1f+1 0.002823 -0.000514 -0.002058 0.000267 -0.002434 0.002548 35O 1f-1 0.001395 -0.001829 -0.001139 -0.001829 -0.001870 0.001172 35O 1f+2 -0.001162 0.002291 -0.000416 0.000003 0.001872 0.001462 35O 1f-2 0.000305 0.000478 -0.001524 -0.001184 -0.000732 0.000052 35O 1f+3 -0.001951 0.001069 -0.000445 0.000787 0.001742 0.001291 35O 1f-3 -0.000124 -0.002635 0.000039 -0.001315 -0.002169 0.002159 276 277 278 279 280 281 1.17816 1.18616 1.18884 1.20571 1.22186 1.22805 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000019 0.000491 0.000280 -0.000040 0.000929 -0.000112 0Cu 2s -0.000137 -0.002473 -0.001290 -0.000092 -0.000444 -0.000334 0Cu 3s -0.000493 0.002433 0.001594 -0.000660 0.011586 -0.002050 0Cu 4s 0.002289 0.022700 0.011386 0.003914 -0.023876 0.008382 0Cu 5s 0.005491 -0.191856 -0.039262 -0.112694 0.245170 -0.038572 0Cu 6s 0.117355 0.399565 0.185291 0.049826 -0.187208 0.149049 0Cu 1pz -0.002111 -0.001282 0.005553 -0.010077 -0.006636 0.018059 0Cu 1px 0.001549 -0.001408 -0.001113 -0.010141 0.022010 0.006314 0Cu 1py -0.009091 -0.021735 -0.010737 0.000545 -0.000005 -0.014594 0Cu 2pz 0.006593 0.004313 -0.018340 0.036078 0.020712 -0.057120 0Cu 2px -0.005234 0.003088 0.002307 0.032391 -0.066368 -0.020567 0Cu 2py 0.030634 0.072865 0.035836 -0.001098 0.001976 0.047030 0Cu 3pz -0.000811 -0.000966 0.014521 -0.070673 -0.009592 0.000872 0Cu 3px 0.005244 0.014371 0.012718 -0.016845 -0.014345 0.003436 0Cu 3py -0.031595 -0.072536 -0.034183 -0.011326 -0.024039 -0.009365 0Cu 1dz2 0.059412 0.014570 -0.051031 0.046946 -0.073274 -0.021410 0Cu 1dxz -0.019983 0.010374 0.009226 -0.034188 -0.096921 0.060402 0Cu 1dyz 0.120856 0.073488 -0.159083 -0.040148 -0.026983 0.030287 0Cu 1dx2y2 0.024495 -0.002839 -0.030133 -0.050831 0.118533 0.017784 0Cu 1dxy 0.025288 -0.049455 -0.105013 -0.017031 0.022671 -0.038893 0Cu 2dz2 0.042969 0.008680 -0.027323 0.043946 -0.054655 -0.012343 0Cu 2dxz -0.014470 0.010423 0.008532 -0.035132 -0.078613 0.041674 0Cu 2dyz 0.088321 0.041821 -0.082558 -0.024667 -0.018322 0.019220 0Cu 2dx2y2 0.017390 -0.004549 -0.018289 -0.041881 0.095435 0.007412 0Cu 2dxy 0.014626 -0.051871 -0.069550 -0.013545 0.022773 -0.025357 0Cu 3dz2 -0.297016 -0.031669 0.130348 -0.275144 0.375203 0.075693 0Cu 3dxz 0.093053 -0.079177 -0.053863 0.208971 0.529180 -0.277110 0Cu 3dyz -0.621800 -0.187192 0.432209 0.152909 0.130659 -0.127037 0Cu 3dx2y2 -0.115458 0.057680 0.109248 0.269949 -0.651181 -0.041684 0Cu 3dxy -0.123158 0.350232 0.398953 0.086198 -0.166360 0.170531 0Cu 4pz -0.062357 -0.142570 -0.009953 1.038354 0.180408 1.038035 0Cu 4px -0.046989 -0.280934 -0.201161 0.087712 0.674870 0.417471 0Cu 4py 0.185940 0.436804 0.200366 0.332111 0.398386 -0.777629 0Cu 4dz2 0.165593 -0.148112 0.109544 0.711681 0.974911 0.025627 0Cu 4dxz -0.126080 -0.356603 0.029607 -0.872500 0.555477 -0.437894 0Cu 4dyz 0.707944 -0.450159 0.903362 1.284187 0.499781 -0.214658 0Cu 4dx2y2 0.245979 0.852676 0.654184 -0.054044 -0.676460 0.149600 0Cu 4dxy -0.072406 -0.747263 0.107347 0.324424 0.008910 0.066986 0Cu 1f0 -0.001063 -0.000763 -0.000801 0.000525 -0.003571 0.002264 0Cu 1f+1 0.000123 -0.000736 0.000216 -0.003141 0.002012 -0.001226 0Cu 1f-1 -0.000907 -0.001439 -0.000888 -0.004419 -0.000894 -0.001007 0Cu 1f+2 -0.000335 -0.001134 -0.001871 0.003287 0.005392 0.003348 0Cu 1f-2 -0.000616 -0.004015 -0.000737 -0.000836 0.000766 0.002082 0Cu 1f+3 0.000887 0.001133 0.000248 -0.002592 0.004244 -0.003371 0Cu 1f-3 -0.001245 -0.002420 -0.002234 -0.001117 0.002460 0.000355 1Cu 1s -0.000055 -0.000304 -0.000278 0.000148 -0.001240 0.000173 1Cu 2s 0.000307 0.001599 0.001406 -0.000352 0.001891 0.000069 1Cu 3s -0.000220 -0.001413 -0.001383 0.001356 -0.013281 0.002408 1Cu 4s -0.002937 -0.016108 -0.013819 -0.001377 0.015260 -0.006727 1Cu 5s 0.025272 0.076302 0.129589 0.084940 -0.163872 0.015838 1Cu 6s -0.131877 -0.364547 -0.221187 -0.046149 0.169231 -0.141214 1Cu 1pz -0.004947 0.002489 0.000143 -0.010562 -0.006864 0.018150 1Cu 1px 0.001517 -0.000990 -0.001857 -0.010361 0.022180 0.006335 1Cu 1py -0.009156 -0.021926 -0.010820 0.000336 -0.000136 -0.014729 1Cu 2pz 0.016087 -0.008342 -0.000199 0.037838 0.021476 -0.057669 1Cu 2px -0.004973 0.001365 0.005095 0.033163 -0.066994 -0.020771 1Cu 2py 0.030988 0.073731 0.036265 -0.000421 0.002468 0.047679 1Cu 3pz -0.008033 0.009237 -0.000013 -0.072954 -0.010118 0.002763 1Cu 3px 0.003433 0.019047 0.007272 -0.017467 -0.013720 0.004551 1Cu 3py -0.032776 -0.074476 -0.035445 -0.011847 -0.024832 -0.011117 1Cu 1dz2 -0.074650 0.006359 0.022491 -0.045768 0.071595 0.021413 1Cu 1dxz 0.012516 0.000775 -0.021187 0.033534 0.094534 -0.059075 1Cu 1dyz -0.205867 0.039520 0.004544 0.035865 0.025275 -0.028568 1Cu 1dx2y2 -0.032876 0.013856 0.014356 0.048463 -0.114939 -0.017682 1Cu 1dxy -0.058473 0.090166 0.045228 0.016044 -0.021569 0.038557 1Cu 2dz2 -0.044117 -0.002913 0.018083 -0.042563 0.052423 0.012084 1Cu 2dxz 0.008075 -0.001452 -0.017357 0.034534 0.075847 -0.039949 1Cu 2dyz -0.117155 0.005799 0.014287 0.021926 0.016481 -0.017758 1Cu 2dx2y2 -0.019484 0.007978 0.012094 0.039688 -0.091334 -0.007225 1Cu 2dxy -0.026203 0.067134 0.042665 0.012967 -0.021659 0.024643 1Cu 3dz2 0.313414 0.039212 -0.163649 0.262445 -0.371696 -0.075311 1Cu 3dxz -0.055071 0.014910 0.125016 -0.209230 -0.518723 0.271016 1Cu 3dyz 0.832077 -0.007658 -0.223363 -0.158942 -0.135609 0.122742 1Cu 3dx2y2 0.129328 -0.058888 -0.107416 -0.262996 0.632435 0.042849 1Cu 3dxy 0.203529 -0.409692 -0.324199 -0.091863 0.154850 -0.168520 1Cu 4pz -0.117176 -0.079113 -0.090583 1.023407 0.175473 1.027046 1Cu 4px -0.038202 -0.300617 -0.173672 0.078020 0.673960 0.408043 1Cu 4py 0.181180 0.426216 0.190019 0.337953 0.397288 -0.766144 1Cu 4dz2 0.072307 -0.158762 0.265160 -0.699384 -0.964535 -0.032146 1Cu 4dxz 0.217312 0.190458 0.200974 0.877335 -0.535253 0.425853 1Cu 4dyz 0.351503 -0.929203 0.922646 -1.223174 -0.498672 0.196830 1Cu 4dx2y2 -0.138443 -0.969685 -0.475162 0.077728 0.661520 -0.144748 1Cu 4dxy 0.470864 0.234902 0.570223 -0.302916 -0.008844 -0.075179 1Cu 1f0 -0.000592 -0.001534 0.000097 0.000601 -0.003617 0.002379 1Cu 1f+1 -0.000372 -0.000184 -0.000618 -0.003203 0.002027 -0.001224 1Cu 1f-1 -0.000638 -0.001857 -0.000436 -0.004665 -0.000976 -0.001073 1Cu 1f+2 0.000276 -0.002145 -0.000676 0.003462 0.005501 0.003488 1Cu 1f-2 -0.001781 -0.002739 -0.002743 -0.000949 0.000728 0.002144 1Cu 1f+3 0.000940 0.001119 0.000375 -0.002688 0.004305 -0.003476 1Cu 1f-3 -0.000563 -0.003371 -0.000962 -0.001086 0.002537 0.000353 2C 1s -0.001312 -0.002002 0.000161 0.001153 -0.000078 0.004376 2C 2s 0.003221 -0.008508 0.009887 0.008654 0.001549 0.010031 2C 3s -0.293352 0.128787 -0.424223 -0.292066 -0.088145 -0.025212 2C 4s 1.490847 -0.515222 2.029111 1.197903 0.380477 -0.166667 2C 5s 0.254951 0.324698 -0.555213 -1.436924 -0.681291 -0.633919 2C 1pz 0.064179 0.044592 0.089115 0.040216 0.019368 -0.084679 2C 1px 0.053549 0.041666 -0.000093 -0.003547 -0.031453 -0.033708 2C 1py 0.050329 -0.056898 0.051817 0.030444 0.005444 0.053559 2C 2pz 0.928523 -0.286781 1.090539 0.672515 0.213207 -0.132570 2C 2px -0.093320 -0.023502 0.321206 0.027142 0.159706 -0.049282 2C 2py 0.461139 -0.271546 0.737896 0.482574 0.161797 -0.160881 2C 3pz 0.353309 -0.165661 0.399383 0.036198 -0.068380 -0.371505 2C 3px 0.332800 -0.001310 -0.164879 0.004792 -0.114216 -0.177076 2C 3py 0.458110 0.085768 0.511157 0.018530 0.035026 0.084226 2C 1dz2 -0.008742 -0.012483 -0.009520 0.006513 -0.000671 0.013903 2C 1dxz 0.000861 -0.008136 -0.005135 0.005282 0.000671 0.006566 2C 1dyz -0.007412 0.010792 -0.007261 -0.009010 -0.000939 -0.000826 2C 1dx2y2 -0.003204 -0.007045 -0.004111 0.007205 0.002112 0.003804 2C 1dxy 0.002657 0.000620 -0.006681 0.001102 -0.000655 0.001387 2C 2dz2 0.193458 -0.083611 0.489428 0.223656 0.151176 -0.263184 2C 2dxz 0.373096 -0.062451 0.144279 0.134569 -0.159388 -0.086611 2C 2dyz 0.397729 -0.170632 0.669525 0.409430 0.231903 -0.028555 2C 2dx2y2 -0.273223 0.184802 -0.232907 -0.199052 0.003802 -0.122789 2C 2dxy 0.451254 -0.013816 -0.052021 0.190682 -0.198061 0.019913 2C 1f0 -0.009316 0.007128 0.013689 -0.002411 0.013070 -0.009212 2C 1f+1 0.019499 0.002317 0.003423 0.006946 -0.008573 -0.002608 2C 1f-1 0.029668 -0.005356 0.028959 0.025101 0.004506 0.003336 2C 1f+2 0.000047 0.002616 -0.012336 -0.009827 -0.013041 -0.003073 2C 1f-2 0.006694 0.002996 0.009586 0.004628 -0.003680 0.003161 2C 1f+3 0.001062 -0.003441 0.012704 0.004167 0.003626 -0.003377 2C 1f-3 -0.006061 0.004380 -0.006404 -0.001528 0.002924 0.003596 3C 1s 0.001279 0.002413 0.000232 -0.001499 0.001557 0.009903 3C 2s -0.002756 0.007429 -0.010653 -0.000699 0.002929 0.021689 3C 3s 0.266279 -0.039680 0.502201 -0.137019 0.026276 0.030050 3C 4s -1.331798 0.135604 -2.377796 0.705923 -0.211870 -0.796110 3C 5s -0.331602 -0.562986 0.544131 -0.519039 -0.151994 -3.435217 3C 1pz -0.040129 0.010652 -0.080726 -0.058425 -0.000629 -0.043822 3C 1px -0.062442 -0.003116 -0.017264 0.024871 -0.045853 -0.021366 3C 1py 0.038851 0.028144 0.086396 -0.102987 -0.000897 0.130081 3C 2pz -0.551415 0.029101 -0.745720 0.199217 -0.122967 -0.155830 3C 2px -0.088206 -0.029079 -0.694610 0.126491 0.040895 -0.124857 3C 2py 0.799290 -0.046069 1.289250 -0.404831 0.185711 0.615395 3C 3pz -0.144898 0.152971 -0.412721 0.271148 0.108738 -0.227019 3C 3px -0.462683 -0.022760 -0.106664 0.129892 -0.133142 -0.126411 3C 3py 0.391284 0.179521 0.553225 0.024177 0.137209 1.267546 3C 1dz2 0.005194 0.006623 -0.002761 0.018271 0.005238 -0.002470 3C 1dxz -0.000682 0.004102 0.005564 0.007407 0.002149 0.005143 3C 1dyz -0.011047 -0.000709 -0.013038 -0.007301 -0.003863 -0.009269 3C 1dx2y2 -0.002052 0.002198 0.000975 0.015698 0.000768 -0.014618 3C 1dxy -0.000011 0.000654 -0.006361 0.004939 -0.001921 -0.008239 3C 2dz2 0.222413 -0.015370 -0.077038 -0.177347 0.121211 0.151615 3C 2dxz -0.408435 0.135797 -0.107603 0.061706 -0.139702 0.000089 3C 2dyz 0.300442 0.065955 0.755452 -0.138607 0.057063 0.447582 3C 2dx2y2 0.105405 -0.049116 0.678791 -0.196810 -0.095945 -0.036030 3C 2dxy 0.411921 -0.033124 0.344395 -0.200462 0.176045 0.139527 3C 1f0 0.007838 0.000902 0.032164 -0.008011 -0.002332 -0.009634 3C 1f+1 0.009709 -0.007584 0.006076 -0.006703 0.000159 -0.010033 3C 1f-1 0.008093 0.003345 0.004026 0.008286 0.003266 0.012146 3C 1f+2 0.009617 0.002030 0.024298 -0.005380 -0.006773 -0.005582 3C 1f-2 0.010290 0.007383 0.022230 -0.004069 0.006253 0.015464 3C 1f+3 -0.025174 0.001171 -0.002346 0.012327 -0.011992 -0.007875 3C 1f-3 0.000258 0.003383 0.016205 -0.005141 -0.003873 0.014295 4C 1s 0.008087 -0.009541 0.013022 0.001908 0.000336 -0.007218 4C 2s 0.018515 -0.028275 0.032335 -0.001026 -0.000870 -0.020836 4C 3s 0.183644 0.320148 0.093627 0.458346 0.145453 0.117809 4C 4s -1.843863 -0.771643 -1.914045 -3.248096 -0.918510 -0.525590 4C 5s -3.121312 1.487750 -4.296627 -1.970924 -0.541252 0.812973 4C 1pz 0.090008 0.064203 0.131914 0.066834 0.048318 -0.089341 4C 1px 0.076827 0.045739 0.031434 -0.010686 -0.091055 -0.027794 4C 1py 0.037450 -0.076752 0.017737 0.104203 0.022111 0.079573 4C 2pz 0.599230 -0.664681 0.946167 0.259071 0.205792 -0.152044 4C 2px 0.192569 -0.266805 0.280717 0.048245 -0.265668 0.021318 4C 2py 0.455758 -0.231918 0.735748 -0.025025 -0.022724 -0.329978 4C 3pz -0.319873 0.973988 -1.497180 -2.399075 -0.830187 -0.564749 4C 3px -0.450520 0.336879 0.355721 -0.772965 -0.583670 -0.015171 4C 3py -0.783190 -0.136642 -1.496947 -1.268979 -0.758679 -0.240681 4C 1dz2 0.003899 0.008175 0.009636 0.003210 0.003058 0.004022 4C 1dxz 0.007238 0.005322 0.002834 0.007536 0.001264 0.002523 4C 1dyz -0.001028 -0.010969 -0.000623 0.005760 -0.000518 0.010290 4C 1dx2y2 -0.002809 -0.005753 0.000915 -0.019059 -0.005501 -0.007108 4C 1dxy -0.001286 -0.004109 -0.000002 -0.011329 0.001471 0.000685 4C 2dz2 -0.477286 0.432113 -0.410606 -0.484550 0.067802 -0.222337 4C 2dxz 0.147589 0.245530 -0.253426 -0.132013 -0.429941 -0.147395 4C 2dyz -0.579784 -0.036871 -0.835977 -0.390607 -0.204110 0.346099 4C 2dx2y2 0.176113 -0.113328 0.240888 -0.006758 -0.081845 -0.027793 4C 2dxy -0.060754 0.015796 -0.119393 -0.225620 -0.194265 0.139305 4C 1f0 0.005967 0.003034 0.008163 0.018964 0.002997 0.008542 4C 1f+1 0.013539 0.016801 0.003261 0.026997 0.009688 0.007436 4C 1f-1 0.027883 -0.004468 0.031664 0.031646 0.011420 -0.002723 4C 1f+2 -0.014890 -0.015490 -0.021784 -0.028020 -0.004735 0.003453 4C 1f-2 0.008227 -0.003052 0.012313 0.007117 0.003346 -0.003503 4C 1f+3 0.005698 -0.001997 -0.000340 -0.000795 0.005756 0.001355 4C 1f-3 0.010547 0.022329 -0.003581 0.016047 0.009099 -0.002446 5C 1s -0.007598 0.007707 -0.014618 0.001731 -0.002503 -0.010059 5C 2s -0.017331 0.025304 -0.034670 0.001629 -0.006786 -0.029099 5C 3s -0.168424 -0.447880 -0.232051 0.263663 0.009242 0.048958 5C 4s 1.746126 1.798933 2.914680 -1.643900 -0.035025 -0.656844 5C 5s 3.011441 -0.409766 5.139670 -1.204825 0.408642 2.452334 5C 1pz -0.062718 -0.072365 -0.106313 -0.095852 -0.011118 -0.097329 5C 1px -0.070698 -0.017081 -0.006383 0.045910 -0.079892 -0.031938 5C 1py 0.050727 0.015926 0.124667 -0.144291 -0.011188 0.089592 5C 2pz -0.256288 0.363236 -0.591405 0.257533 0.026128 -0.322363 5C 2px -0.256729 0.164668 -0.276790 0.261477 -0.259784 -0.215889 5C 2py 0.618347 -0.438829 1.126631 0.068426 0.175200 0.586678 5C 3pz 0.127423 -0.516666 1.267651 -1.366385 -0.136745 -1.710425 5C 3px 0.793640 -0.049717 0.689871 -0.215011 -0.178349 -1.070677 5C 3py -0.750407 -0.112333 -2.105821 0.365910 -0.246726 2.385065 5C 1dz2 -0.002647 -0.011546 -0.002512 -0.006453 -0.002137 0.000599 5C 1dxz -0.004392 -0.013061 -0.005305 0.001856 -0.001519 0.010732 5C 1dyz 0.000267 -0.005383 0.001395 0.013252 0.002907 -0.017017 5C 1dx2y2 0.002977 0.007998 0.009250 -0.012669 -0.003196 -0.017271 5C 1dxy 0.004724 -0.000225 0.002121 -0.001003 -0.006763 -0.012185 5C 2dz2 -0.199775 -0.173336 -0.323189 -0.214259 -0.005049 -0.406550 5C 2dxz 0.080424 -0.235249 0.261586 -0.048612 -0.198188 -0.119022 5C 2dyz -0.531427 -0.051101 -0.723522 0.589264 -0.209774 -0.577996 5C 2dx2y2 -0.474549 0.121996 -0.485254 -0.090587 -0.247280 0.118928 5C 2dxy -0.086311 -0.062372 -0.755664 0.031406 0.140212 -0.189055 5C 1f0 0.015569 -0.009478 0.023445 -0.001120 0.000832 0.005336 5C 1f+1 -0.005750 -0.016811 -0.002248 0.012314 0.004668 -0.001881 5C 1f-1 0.000997 -0.000883 0.001654 -0.008021 -0.002839 -0.000440 5C 1f+2 0.012612 0.002998 0.028389 -0.012260 0.005940 0.008251 5C 1f-2 0.013494 0.021663 0.028234 -0.023255 0.004437 0.009465 5C 1f+3 -0.022763 -0.023290 -0.027765 0.015764 0.002128 -0.011176 5C 1f-3 0.010258 0.026186 0.017496 -0.010560 0.004534 0.010406 6C 1s -0.007053 0.011581 -0.011989 -0.002405 0.001974 0.010298 6C 2s -0.019962 0.024149 -0.033860 -0.003377 0.005394 0.029741 6C 3s 0.145620 0.447289 0.257382 -0.261244 -0.005158 -0.050645 6C 4s -0.126069 -3.831214 -0.215175 1.704200 0.079984 0.638190 6C 5s 1.412955 -5.150363 2.489602 1.428760 -0.378808 -2.494237 6C 1pz -0.005703 -0.143215 -0.010664 -0.092900 -0.010919 -0.098215 6C 1px -0.044118 -0.046375 0.033648 0.046801 -0.080074 -0.030774 6C 1py -0.039362 0.123919 -0.018998 -0.146430 -0.010737 0.090799 6C 2pz 0.342253 -0.417663 0.490565 0.287662 0.034873 -0.331928 6C 2px 0.073630 -0.249305 0.303992 0.272329 -0.253156 -0.211797 6C 2py -0.466140 0.973444 -0.832709 0.014688 0.157006 0.600252 6C 3pz -0.596954 0.808293 -0.728721 -1.448063 -0.233720 -1.694314 6C 3px 0.269976 0.894185 -0.706261 -0.286692 -0.241898 -1.046768 6C 3py 0.274356 -2.047689 0.829541 0.497905 -0.094969 2.352216 6C 1dz2 0.004575 0.008484 0.007302 0.006601 0.002112 -0.000629 6C 1dxz 0.005125 0.011695 0.007557 -0.001731 0.001405 -0.010730 6C 1dyz 0.002439 0.000833 0.005872 -0.012854 -0.002603 0.016991 6C 1dx2y2 0.000350 -0.011896 -0.004171 0.012741 0.003428 0.017252 6C 1dxy -0.002176 -0.003608 0.003023 0.001224 0.007076 0.012196 6C 2dz2 -0.002244 0.419353 -0.001407 0.207067 0.001899 0.411041 6C 2dxz 0.187573 -0.133292 0.257742 0.061806 0.203122 0.110677 6C 2dyz -0.083902 0.820515 -0.318147 -0.615758 0.199147 0.582231 6C 2dx2y2 -0.027132 0.546228 -0.454122 0.062024 0.236388 -0.116577 6C 2dxy -0.363358 0.653185 -0.059124 -0.052018 -0.146501 0.198894 6C 1f0 -0.007236 0.021410 -0.019578 -0.002251 0.000139 0.005953 6C 1f+1 -0.008871 -0.011419 -0.010894 0.012085 0.004313 -0.001980 6C 1f-1 -0.000587 0.001123 -0.000999 -0.008014 -0.002859 -0.000412 6C 1f+2 -0.007726 0.028815 -0.007221 -0.012964 0.005326 0.008294 6C 1f-2 -0.000100 0.037285 0.008122 -0.023742 0.004298 0.009354 6C 1f+3 -0.007158 -0.042211 -0.004058 0.016340 0.002094 -0.011657 6C 1f-3 0.005833 0.029142 0.014768 -0.010415 0.004735 0.010184 7C 1s 0.007054 -0.009852 0.013786 -0.000995 -0.000289 0.007096 7C 2s 0.020121 -0.021763 0.036963 0.003405 0.001017 0.020498 7C 3s -0.166412 -0.299742 -0.135544 -0.463519 -0.148486 -0.116628 7C 4s 0.219214 2.703984 -0.733827 3.168550 0.922489 0.533826 7C 5s -1.385275 4.226367 -3.453591 1.774557 0.445022 -0.757292 7C 1pz -0.002892 0.171723 -0.012365 0.064265 0.047519 -0.088081 7C 1px 0.048753 0.083337 -0.015811 -0.010740 -0.090826 -0.028163 7C 1py -0.026180 0.001647 -0.086450 0.101542 0.020307 0.079973 7C 2pz -0.494057 0.727160 -0.976493 0.200278 0.180502 -0.142769 7C 2px -0.154430 0.190980 -0.351344 0.027577 -0.274675 0.025944 7C 2py -0.257208 0.680059 -0.522122 -0.063259 -0.040341 -0.322606 7C 3pz 0.703965 -0.891691 1.469714 -2.231691 -0.809730 -0.581500 7C 3px -0.426595 0.205776 0.601606 -0.736092 -0.577404 0.001284 7C 3py 0.033442 -1.564130 0.749277 -1.135288 -0.739453 -0.245014 7C 1dz2 -0.000333 -0.012775 -0.003148 -0.002886 -0.003060 -0.003861 7C 1dxz -0.005067 -0.007567 0.000457 -0.007517 -0.001354 -0.002706 7C 1dyz 0.004276 0.005903 0.008615 -0.005276 0.000742 -0.010316 7C 1dx2y2 0.004008 0.003254 0.002706 0.019094 0.005796 0.006974 7C 1dxy 0.001933 0.002790 0.002198 0.011526 -0.001230 -0.000731 7C 2dz2 -0.137487 0.361367 -0.683842 0.450550 -0.080352 0.227377 7C 2dxz -0.350856 0.019618 -0.131812 0.115191 0.419328 0.149493 7C 2dyz -0.153053 0.942581 -0.397921 0.354038 0.195871 -0.341635 7C 2dx2y2 0.052148 -0.213834 0.227287 0.023729 0.093495 0.023429 7C 2dxy -0.068603 0.111933 -0.053961 0.222370 0.197576 -0.135453 7C 1f0 -0.001308 0.010647 -0.001903 0.018624 0.003034 0.008734 7C 1f+1 0.011159 0.016608 0.005247 0.027617 0.010155 0.007207 7C 1f-1 -0.004781 0.035835 -0.023835 0.030105 0.011250 -0.002441 7C 1f+2 -0.000650 -0.031146 -0.001483 -0.027478 -0.004915 0.003329 7C 1f-2 -0.003819 0.012358 -0.008829 0.006491 0.003226 -0.003628 7C 1f+3 0.003011 0.001370 -0.005220 -0.000918 0.005772 0.001185 7C 1f-3 0.016412 0.011794 0.012083 0.016833 0.009512 -0.002573 8C 1s -0.000685 -0.001746 -0.001843 0.001362 -0.001706 -0.009844 8C 2s -0.004964 0.006465 -0.010358 -0.000085 -0.003504 -0.021398 8C 3s 0.131396 -0.494246 0.241637 0.157499 -0.017973 -0.035818 8C 4s -0.632323 2.393416 -1.094757 -0.794469 0.186087 0.819059 8C 5s 0.245003 -0.067643 0.624024 0.595628 0.303346 3.408991 8C 1pz 0.030819 -0.077255 0.039184 -0.055068 -0.001179 -0.043683 8C 1px -0.028111 -0.043102 0.037030 0.026239 -0.046835 -0.022838 8C 1py -0.022177 0.095069 0.001047 -0.104034 0.000154 0.130116 8C 2pz 0.112712 -0.813124 0.413960 0.226350 -0.112518 -0.160967 8C 2px 0.356434 -0.606323 0.084057 0.150264 0.047332 -0.132664 8C 2py -0.291388 1.340680 -0.608940 -0.452657 0.166167 0.628077 8C 3pz 0.261118 -0.311744 0.206108 0.283854 0.101378 -0.219038 8C 3px -0.217373 -0.286907 0.253273 0.137566 -0.141024 -0.145193 8C 3py -0.140844 0.679423 -0.057239 0.021151 0.166641 1.265270 8C 1dz2 -0.007722 -0.003324 -0.001688 -0.018400 -0.005191 0.002521 8C 1dxz 0.002417 -0.006281 -0.003002 -0.007334 -0.002131 -0.005149 8C 1dyz -0.000685 0.015502 -0.007401 0.006823 0.003879 0.009404 8C 1dx2y2 0.000951 -0.001210 -0.001889 -0.015552 -0.000781 0.014707 8C 1dxy -0.004486 0.004817 -0.000897 -0.005209 0.001914 0.008224 8C 2dz2 -0.179048 -0.025466 0.130418 0.175335 -0.118070 -0.150699 8C 2dxz 0.146834 0.198864 -0.368828 -0.072174 0.135546 0.001754 8C 2dyz 0.238043 -0.758390 0.181546 0.163248 -0.042163 -0.455850 8C 2dx2y2 0.359130 -0.558117 0.158297 0.218431 0.101231 0.029441 8C 2dxy -0.043062 -0.434784 0.303642 0.217348 -0.166916 -0.140491 8C 1f0 -0.013830 0.029361 -0.006936 -0.009218 -0.002360 -0.009385 8C 1f+1 -0.000163 0.005266 -0.012673 -0.007164 -0.000065 -0.010018 8C 1f-1 0.004125 0.008211 -0.002527 0.008174 0.003084 0.012422 8C 1f+2 -0.007237 0.023732 -0.005884 -0.006199 -0.006646 -0.005426 8C 1f-2 -0.004456 0.025430 -0.001722 -0.004770 0.005833 0.015314 8C 1f+3 -0.013785 -0.012333 0.015955 0.012635 -0.011858 -0.007962 8C 1f-3 -0.008754 0.014272 0.002329 -0.005401 -0.004242 0.014572 9C 1s 0.000581 0.001374 0.001487 -0.001004 0.000208 -0.004379 9C 2s 0.004503 -0.005537 0.011563 -0.007779 -0.001031 -0.010128 9C 3s -0.118021 0.413458 -0.332409 0.269404 0.078743 0.028689 9C 4s 0.549784 -2.060408 1.506418 -1.099296 -0.340248 0.149374 9C 5s -0.112860 0.130168 -0.541057 1.312377 0.671298 0.633924 9C 1pz -0.005951 0.119413 -0.007981 0.039500 0.018375 -0.082963 9C 1px 0.051219 0.042928 0.002712 -0.001918 -0.031109 -0.036299 9C 1py -0.026722 0.040148 -0.076442 0.027519 0.004074 0.053365 9C 2pz -0.236145 1.158169 -0.891150 0.614611 0.194394 -0.118713 9C 2px -0.276736 0.204299 0.011260 0.016128 0.156609 -0.056001 9C 2py -0.297793 0.677229 -0.561382 0.442861 0.149362 -0.158314 9C 3pz -0.235307 0.423198 -0.302516 0.052942 -0.074564 -0.353507 9C 3px 0.281218 0.022595 -0.155479 -0.009498 -0.122369 -0.205180 9C 3py -0.027895 0.645950 -0.213260 -0.004130 0.021812 0.078246 9C 1dz2 0.004902 0.016658 0.004053 -0.006644 0.000697 -0.013848 9C 1dxz -0.000474 0.007342 0.006814 -0.005152 -0.000374 -0.006603 9C 1dyz -0.004837 0.004668 -0.013725 0.008551 0.000663 0.001062 9C 1dx2y2 0.003337 0.007525 0.003152 -0.007108 -0.002320 -0.003582 9C 1dxy -0.005922 0.003961 0.000396 -0.001138 0.000442 -0.001512 9C 2dz2 0.223222 -0.439371 0.230151 -0.204020 -0.146177 0.258842 9C 2dxz -0.138969 -0.256790 0.295760 -0.124591 0.169611 0.084012 9C 2dyz 0.259404 -0.634152 0.438410 -0.370528 -0.224589 0.029889 9C 2dx2y2 -0.031259 0.227885 -0.347788 0.188828 -0.017127 0.136946 9C 2dxy -0.301437 -0.155771 0.277084 -0.183314 0.188970 -0.033007 9C 1f0 -0.011755 0.009392 0.010899 -0.002684 0.013083 -0.009952 9C 1f+1 0.009402 0.012551 -0.009508 0.006333 -0.007620 -0.002249 9C 1f-1 -0.001462 0.034008 -0.025366 0.023897 0.003674 0.003904 9C 1f+2 0.010552 -0.008425 0.002001 -0.009042 -0.013195 -0.002895 9C 1f-2 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-0.009139 0.007667 0.006213 -0.016076 0.005953 30O 2pz 0.078149 0.104747 -0.027343 -0.128819 0.065154 -0.027774 30O 2px -0.073861 -0.111959 0.045882 0.092438 -0.169903 -0.157757 30O 2py -0.063606 -0.183941 0.023880 0.082911 -0.037761 0.031364 30O 3pz 0.232959 -0.142943 0.006566 0.052798 -0.041156 0.314631 30O 3px -0.571086 -0.601998 -1.208430 0.857896 0.287972 1.118510 30O 3py -0.084569 0.416966 0.097120 0.330889 -0.277203 -0.585830 30O 1dz2 -0.000049 -0.001730 -0.005304 0.007411 0.000189 0.001157 30O 1dxz -0.005487 0.000506 -0.000200 0.001639 -0.000995 0.003563 30O 1dyz 0.007952 -0.005183 -0.006095 -0.001965 0.004450 -0.000298 30O 1dx2y2 0.012522 -0.001287 0.002374 -0.003684 0.005635 -0.000935 30O 1dxy 0.003019 -0.000261 -0.002821 -0.004320 0.002235 -0.004172 30O 2dz2 0.012896 -0.011623 -0.026189 0.010295 -0.008094 -0.012489 30O 2dxz -0.009988 0.022540 0.028669 -0.080061 -0.004038 -0.010441 30O 2dyz 0.062339 0.025175 -0.030774 -0.011535 0.022739 0.031671 30O 2dx2y2 0.007655 -0.027817 0.006264 -0.027329 0.031907 0.023591 30O 2dxy -0.006855 -0.069006 -0.046442 0.015474 -0.026452 -0.009757 30O 1f0 -0.001790 -0.001707 -0.001277 0.001654 -0.001749 0.001818 30O 1f+1 0.001512 -0.000108 0.000345 0.001271 0.000304 -0.002630 30O 1f-1 0.000306 0.000402 0.001097 0.001298 -0.000094 0.000561 30O 1f+2 0.001458 0.002816 0.003120 -0.003586 0.000815 0.000793 30O 1f-2 -0.000428 0.007743 0.002750 -0.003627 -0.001091 0.001651 30O 1f+3 0.003623 -0.002648 0.000423 -0.000630 0.002303 -0.006256 30O 1f-3 0.001649 0.004553 0.003545 -0.002618 0.002134 0.002126 31O 1s 0.002862 0.015279 -0.004208 -0.003551 -0.002603 -0.013874 31O 2s 0.010106 0.032691 -0.010541 -0.008545 -0.004309 -0.029476 31O 3s -0.082156 0.041864 0.013067 0.017995 -0.043578 -0.055095 31O 4s 0.393589 -1.156446 0.052622 0.121714 0.440170 1.054721 31O 5s -0.372653 4.197807 0.478891 -1.335326 -0.424449 -2.298127 31O 1pz 0.036435 0.006502 -0.036703 -0.039735 0.017915 -0.021787 31O 1px 0.006741 -0.007076 -0.001351 0.010326 -0.051749 -0.027463 31O 1py -0.047879 -0.026718 0.029627 0.007944 -0.016874 0.005945 31O 2pz 0.112534 0.061056 0.038364 -0.128157 0.063511 -0.031033 31O 2px -0.113018 -0.044872 -0.052413 0.088011 -0.171334 -0.155058 31O 2py -0.138197 -0.095578 -0.107888 0.082405 -0.035780 0.034334 31O 3pz 0.046335 0.018668 -0.204694 0.059240 -0.029039 0.319876 31O 3px 0.004108 -1.451167 -0.008456 0.899401 0.332422 1.114146 31O 3py 0.146622 0.260193 0.285561 0.314074 -0.310525 -0.586801 31O 1dz2 -0.002198 0.004779 0.000892 -0.007593 -0.000278 -0.001147 31O 1dxz 0.003214 0.002407 -0.003816 -0.001781 0.000870 -0.003636 31O 1dyz -0.006301 0.003375 0.008235 0.002083 -0.004666 0.000367 31O 1dx2y2 -0.006242 -0.006965 0.008924 0.003960 -0.005575 0.000933 31O 1dxy -0.003357 0.000855 0.001640 0.004282 -0.002271 0.004286 31O 2dz2 -0.019863 0.019149 0.015330 -0.009549 0.007978 0.012051 31O 2dxz 0.014684 -0.025790 -0.025525 0.080798 0.004624 0.010852 31O 2dyz -0.066693 -0.014245 0.012874 0.009981 -0.024576 -0.031339 31O 2dx2y2 0.014150 0.004852 0.025260 0.027634 -0.032075 -0.022710 31O 2dxy 0.003893 0.068297 0.050150 -0.013643 0.026626 0.008934 31O 1f0 -0.001070 -0.002476 -0.000395 0.001633 -0.001751 0.001760 31O 1f+1 0.000900 0.001037 -0.001324 0.001128 0.000197 -0.002579 31O 1f-1 -0.000348 0.001235 -0.000038 0.001253 -0.000073 0.000539 31O 1f+2 0.000176 0.004207 0.001208 -0.003588 0.000851 0.000743 31O 1f-2 0.001316 0.005153 0.006598 -0.003522 -0.001032 0.001530 31O 1f+3 0.001113 0.000899 -0.004666 -0.000768 0.002198 -0.006144 31O 1f-3 0.000595 0.005352 0.002687 -0.002609 0.002220 0.002047 32O 1s 0.000426 -0.000621 -0.000190 -0.000915 0.002305 0.000025 32O 2s 0.000762 -0.002181 -0.001139 -0.002651 0.009175 -0.000661 32O 3s 0.003691 0.011554 0.011852 0.009116 -0.072596 0.012819 32O 4s -0.055994 -0.057126 -0.071087 -0.013255 0.325449 -0.086208 32O 5s 0.230608 0.357826 0.316659 0.083555 -1.093922 0.327992 32O 1pz 0.000846 0.005807 0.006411 -0.026490 0.019756 -0.008699 32O 1px -0.012397 -0.003605 0.002847 0.006090 -0.070798 0.000632 32O 1py -0.011055 -0.027451 -0.012355 -0.009281 -0.006498 0.003785 32O 2pz 0.001936 0.035081 -0.024481 -0.003328 -0.020195 -0.012095 32O 2px -0.017872 -0.020320 -0.031658 -0.006581 0.030566 -0.022872 32O 2py -0.007281 0.001560 0.005872 -0.003360 -0.015136 0.012903 32O 3pz 0.118297 -0.154101 0.110482 -0.088311 0.004417 0.088238 32O 3px 0.037218 0.000322 0.106549 -0.059049 -0.139543 0.093822 32O 3py 0.187706 0.255100 0.117907 0.049267 -0.073460 0.054663 32O 1dz2 0.000311 0.003937 0.001182 0.000389 0.001166 -0.000280 32O 1dxz 0.001395 0.001174 0.001966 0.000055 -0.001523 0.001724 32O 1dyz -0.001477 0.000079 -0.000874 0.002281 0.000447 0.000248 32O 1dx2y2 0.000687 -0.000112 0.000012 -0.001276 0.005993 0.000152 32O 1dxy 0.000501 0.000951 0.000094 0.001061 0.000928 -0.000205 32O 2dz2 0.029633 0.077988 0.021124 -0.086805 -0.011923 0.024497 32O 2dxz 0.042055 0.032080 0.043299 0.142066 -0.044353 0.017547 32O 2dyz 0.005607 -0.061129 -0.041267 0.066959 -0.024364 -0.013599 32O 2dx2y2 0.016879 -0.049032 -0.030402 0.007128 0.198483 -0.025324 32O 2dxy 0.076523 0.130644 0.059911 0.023448 0.083145 0.017217 32O 1f0 -0.000604 0.001358 0.000931 0.000327 -0.001677 0.000617 32O 1f+1 0.000014 -0.000702 -0.000718 -0.003284 0.000223 0.000123 32O 1f-1 -0.000825 0.001126 -0.000768 -0.000951 -0.000862 0.000532 32O 1f+2 0.000231 -0.000390 -0.000141 0.002383 0.002172 -0.000009 32O 1f-2 0.000889 -0.001673 0.001210 0.001721 -0.000416 -0.000243 32O 1f+3 0.000587 0.001932 0.000880 -0.001530 0.001232 0.000146 32O 1f-3 -0.001636 -0.001411 -0.001547 -0.000838 -0.001633 -0.000222 33O 1s -0.001456 -0.007868 0.008989 -0.015061 -0.007155 -0.004832 33O 2s -0.006683 -0.017516 0.020801 -0.032263 -0.013310 -0.011062 33O 3s 0.078585 -0.002835 0.000608 -0.036256 -0.070386 -0.001595 33O 4s -0.462370 0.490742 -0.448819 1.079847 0.869173 0.273793 33O 5s 0.716535 -2.334711 1.146727 -4.322665 -2.047919 -0.580168 33O 1pz -0.038603 -0.006435 0.040382 -0.013231 0.019725 -0.015241 33O 1px 0.003937 0.036848 -0.009611 0.021200 -0.034959 -0.022425 33O 1py -0.041841 -0.019724 0.024090 -0.000007 0.011036 0.014263 33O 2pz -0.123969 -0.011489 -0.057607 -0.174656 -0.003110 -0.014184 33O 2px 0.133147 0.118703 0.039739 0.123057 -0.107536 -0.048952 33O 2py -0.055787 -0.040414 -0.002955 -0.056995 -0.034200 -0.012760 33O 3pz 0.012641 -0.596966 0.189258 0.619538 0.683758 0.064898 33O 3px -0.131534 0.780645 -0.656894 1.053932 0.136381 0.438208 33O 3py 0.004896 0.492414 0.039146 0.562347 0.675541 0.187529 33O 1dz2 -0.005328 -0.001463 0.009797 -0.004119 0.006877 -0.004286 33O 1dxz -0.001392 -0.002294 0.001728 -0.002496 0.001927 -0.001637 33O 1dyz -0.008016 -0.003488 0.003924 0.003529 0.007440 0.000083 33O 1dx2y2 0.002901 0.006859 -0.006465 0.005281 -0.003617 0.001181 33O 1dxy -0.000709 0.006648 0.000159 0.000904 0.002557 -0.002165 33O 2dz2 -0.015089 -0.041581 0.013031 0.004182 0.034475 -0.007438 33O 2dxz 0.007388 0.027744 0.000854 0.083177 -0.004513 0.016804 33O 2dyz -0.047691 0.001696 0.029093 0.027772 0.029981 0.003656 33O 2dx2y2 -0.021737 -0.040476 -0.029932 0.002530 -0.019062 0.007072 33O 2dxy -0.027646 0.060656 0.027050 0.008737 -0.007916 -0.018162 33O 1f0 0.001075 0.004564 0.000404 0.003479 -0.000095 0.000633 33O 1f+1 -0.000277 -0.000992 0.003940 0.001725 0.002671 0.000165 33O 1f-1 -0.000619 0.001217 0.001206 0.000477 0.002043 -0.001068 33O 1f+2 -0.000682 -0.004308 -0.002644 -0.007875 -0.001751 0.000735 33O 1f-2 0.001033 0.000000 0.002775 0.000017 0.002098 -0.001260 33O 1f+3 -0.001137 -0.004069 0.000152 -0.003897 0.000990 -0.002338 33O 1f-3 -0.000631 -0.000088 0.002335 -0.001521 0.000130 -0.002688 34O 1s -0.003890 0.013456 -0.001267 -0.005754 0.001185 -0.015553 34O 2s -0.011558 0.030159 0.000180 -0.011298 0.001645 -0.032903 34O 3s 0.054818 0.004852 -0.076633 -0.033774 0.030774 -0.066882 34O 4s -0.213501 -0.830383 0.563661 0.557733 -0.290640 1.233540 34O 5s 0.631980 3.609842 -0.765178 -2.318012 0.120816 -2.621126 34O 1pz -0.039325 0.005760 0.014245 -0.013691 0.002169 -0.036874 34O 1px -0.041064 0.042083 0.015450 -0.004994 -0.041374 0.023849 34O 1py 0.035262 -0.016534 -0.025277 -0.028058 -0.011569 0.012981 34O 2pz -0.018991 -0.001029 0.004749 -0.030182 0.013191 -0.122409 34O 2px -0.021585 0.153851 0.228503 -0.098239 -0.134358 0.139331 34O 2py -0.042643 -0.036304 -0.087613 0.008308 -0.027048 0.091650 34O 3pz -0.057503 -0.397907 0.248584 0.397637 0.036974 0.910747 34O 3px -0.206152 1.337092 -0.210181 0.017089 -0.164251 -0.491038 34O 3py 0.380256 0.545016 0.140468 -0.378594 0.393002 -0.995277 34O 1dz2 0.001425 0.003428 -0.001198 -0.002898 -0.000300 -0.002635 34O 1dxz -0.005837 0.004320 -0.001373 -0.002836 -0.005173 -0.000383 34O 1dyz 0.008041 0.003172 -0.003683 -0.002889 0.005503 0.001163 34O 1dx2y2 0.006531 -0.008350 -0.003354 -0.002825 0.003860 0.002628 34O 1dxy 0.008568 -0.007683 -0.003263 -0.002669 0.002428 -0.002543 34O 2dz2 0.016585 0.001878 -0.015293 0.041527 0.026510 0.001346 34O 2dxz -0.001143 0.011042 -0.010164 -0.021053 -0.027407 0.026859 34O 2dyz 0.054712 0.017821 -0.031724 -0.032833 -0.010313 -0.014241 34O 2dx2y2 0.033061 0.066727 0.029468 -0.022867 -0.004758 0.002393 34O 2dxy 0.013446 -0.068664 -0.021266 -0.020010 0.018831 -0.041101 34O 1f0 0.001085 0.003361 0.001076 -0.000781 0.000320 -0.000348 34O 1f+1 -0.002247 -0.004089 -0.002819 0.003612 0.000682 -0.000742 34O 1f-1 0.002000 0.000730 0.001067 -0.000501 0.001580 -0.000714 34O 1f+2 0.001748 -0.003252 0.000096 -0.002049 0.002958 0.002406 34O 1f-2 0.002487 0.000715 -0.000076 -0.000758 0.001720 0.004598 34O 1f+3 -0.002383 -0.007807 -0.002612 0.004769 0.001342 -0.001686 34O 1f-3 0.004012 -0.000654 0.002179 -0.001157 0.002210 0.003111 35O 1s 0.004517 -0.009683 0.003787 -0.013248 -0.002541 -0.006133 35O 2s 0.012668 -0.020861 0.005506 -0.029122 -0.007678 -0.013373 35O 3s -0.046171 -0.024261 0.074498 -0.019297 0.050107 -0.017891 35O 4s 0.148770 0.721674 -0.672585 0.921164 -0.180146 0.460690 35O 5s -0.812890 -2.538056 1.198700 -3.531798 -0.623631 -0.963101 35O 1pz 0.045828 -0.000627 -0.011985 -0.031156 -0.006536 -0.025749 35O 1px 0.016060 0.004598 0.002350 -0.010775 -0.055038 0.011297 35O 1py 0.041585 -0.028962 -0.020334 -0.011271 -0.029844 0.028538 35O 2pz -0.019464 0.009602 -0.045186 -0.126185 -0.008828 -0.059279 35O 2px -0.028127 -0.008440 -0.157863 -0.114145 -0.206924 0.059170 35O 2py -0.003607 -0.060230 -0.102690 -0.112741 -0.094512 0.016472 35O 3pz 0.164952 0.390802 -0.069540 1.095593 0.169096 0.486641 35O 3px -0.000308 -0.902741 0.394108 -1.276951 -0.431048 -0.282281 35O 3py 0.144699 0.115873 0.001937 0.233998 -0.303932 0.126210 35O 1dz2 0.006626 0.001244 -0.001607 -0.002223 -0.005618 -0.001484 35O 1dxz 0.007411 -0.003984 0.001830 -0.004309 -0.007121 -0.001015 35O 1dyz 0.010693 0.000225 -0.003155 0.002057 -0.007517 0.000826 35O 1dx2y2 -0.002906 0.006477 -0.001242 0.006106 0.004607 -0.002183 35O 1dxy 0.002376 0.000243 -0.000040 0.003585 0.001513 0.002255 35O 2dz2 0.031251 0.001630 -0.015001 0.062930 0.025187 0.013132 35O 2dxz -0.013334 -0.020740 0.008226 -0.018938 -0.046731 0.000936 35O 2dyz 0.066567 0.027909 -0.022405 0.004737 -0.018546 -0.001625 35O 2dx2y2 -0.010333 -0.008930 -0.024295 -0.035160 -0.002393 -0.022986 35O 2dxy -0.023984 -0.047730 -0.034712 -0.027311 -0.035891 0.011485 35O 1f0 0.002240 -0.000933 0.001617 -0.000966 -0.001578 0.001077 35O 1f+1 0.002773 0.003439 0.000323 0.003897 0.002344 -0.000303 35O 1f-1 0.003794 0.002395 0.001995 0.003742 -0.001241 -0.001000 35O 1f+2 -0.003768 0.000755 -0.001117 0.000616 0.002534 0.001662 35O 1f-2 -0.000549 0.001698 -0.000701 -0.000874 0.000679 -0.000085 35O 1f+3 0.000237 0.001094 -0.000864 0.004311 0.003027 0.002502 35O 1f-3 0.004166 0.004020 0.002316 0.005279 0.002539 0.000540 282 283 284 285 286 287 1.23257 1.30538 1.30952 1.31718 1.32844 1.32890 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000086 -0.001864 0.000904 0.000491 0.000595 0.005978 0Cu 2s 0.000673 0.003381 -0.002160 -0.001178 -0.001676 -0.017638 0Cu 3s -0.000021 -0.019351 0.008493 0.004602 0.005172 0.050535 0Cu 4s -0.007363 -0.002331 0.007219 0.003922 0.008282 0.091987 0Cu 5s 0.002569 0.084053 -0.008925 -0.099737 -0.202108 -2.331357 0Cu 6s -0.110295 0.078104 -0.264138 -0.020513 0.049685 0.166323 0Cu 1pz 0.016413 -0.000053 0.003580 0.009404 0.001531 0.003987 0Cu 1px 0.001640 0.010878 -0.003360 0.001958 -0.001354 -0.011834 0Cu 1py 0.016814 -0.013940 0.008092 -0.000282 0.001693 -0.005467 0Cu 2pz -0.053611 -0.000398 -0.012285 -0.034097 0.000124 -0.014787 0Cu 2px -0.005834 -0.036600 0.012091 -0.007228 0.006549 0.042739 0Cu 2py -0.052822 0.049654 -0.030777 0.000978 -0.005784 0.019736 0Cu 3pz 0.024457 0.006611 0.010318 0.052767 -0.050119 0.026956 0Cu 3px 0.010134 0.028195 -0.013795 0.012362 -0.024117 -0.068008 0Cu 3py -0.007873 -0.069226 0.047962 -0.001616 0.003550 -0.030356 0Cu 1dz2 -0.035073 0.000597 -0.003077 0.065851 0.023711 0.009287 0Cu 1dxz 0.057311 0.005566 0.004801 -0.021075 -0.031901 0.026550 0Cu 1dyz 0.002502 -0.033377 0.008149 0.124731 -0.007933 -0.010749 0Cu 1dx2y2 0.005090 -0.024021 0.028356 0.011532 -0.015255 -0.035220 0Cu 1dxy 0.054810 0.044613 -0.020720 0.050597 -0.000698 -0.014374 0Cu 2dz2 -0.025745 0.000980 -0.003313 0.045614 0.001640 0.006044 0Cu 2dxz 0.038915 0.006945 -0.002917 -0.008947 0.001799 0.016223 0Cu 2dyz 0.001418 -0.022944 0.009212 0.101528 -0.000587 -0.010186 0Cu 2dx2y2 0.006104 -0.011606 0.026856 0.012592 -0.001872 -0.023231 0Cu 2dxy 0.034691 0.018523 -0.032090 0.039758 -0.001219 -0.011605 0Cu 3dz2 0.167941 0.006383 0.024143 -0.448219 -0.006475 -0.026862 0Cu 3dxz -0.249640 -0.056119 0.022359 0.090096 -0.014386 -0.115067 0Cu 3dyz -0.013025 0.210488 -0.060781 -1.008967 0.011373 0.113061 0Cu 3dx2y2 -0.042653 0.111063 -0.190882 -0.125621 0.013151 0.169317 0Cu 3dxy -0.235202 -0.122296 0.221621 -0.398200 0.013322 0.096814 0Cu 4pz 0.466811 -0.061122 0.040318 -0.307281 0.655652 -0.247281 0Cu 4px -0.097329 0.041057 -0.084433 -0.078357 0.245686 0.606955 0Cu 4py 1.237548 0.329669 0.207079 0.037103 0.068114 0.250263 0Cu 4dz2 -0.116341 0.011623 -0.221826 -0.147029 0.131198 -0.537610 0Cu 4dxz 0.163694 0.100194 -0.226770 0.481228 -0.208144 -0.706050 0Cu 4dyz -0.403388 0.036997 -0.273579 0.420070 0.345343 -0.241489 0Cu 4dx2y2 -0.114912 0.612290 -0.384083 0.277506 0.116287 1.136165 0Cu 4dxy -0.612488 -0.821181 0.420863 0.162574 0.049035 0.084057 0Cu 1f0 -0.002004 -0.002377 -0.000200 -0.001214 0.000472 -0.001682 0Cu 1f+1 -0.000296 -0.000223 -0.000391 0.000406 0.000341 0.000707 0Cu 1f-1 -0.003963 -0.002115 -0.000684 0.001480 -0.000997 -0.000405 0Cu 1f+2 0.000321 -0.000770 -0.000086 -0.002098 0.000821 0.001226 0Cu 1f-2 -0.002954 -0.002689 -0.000224 0.000260 -0.000382 -0.000182 0Cu 1f+3 0.001604 0.001786 0.000804 0.001052 -0.000028 0.002015 0Cu 1f-3 -0.001673 -0.000863 -0.000401 -0.000494 -0.000037 0.000830 1Cu 1s 0.000084 -0.001961 -0.000827 0.000498 0.000307 0.006049 1Cu 2s -0.000666 0.003547 0.002166 -0.001158 -0.000949 -0.017392 1Cu 3s 0.000010 -0.020377 -0.007450 0.004741 0.002519 0.051944 1Cu 4s 0.007437 -0.002589 -0.008889 0.003806 0.005286 0.089676 1Cu 5s -0.010003 0.094558 0.042501 -0.106692 -0.150341 -2.353088 1Cu 6s 0.112836 0.099636 0.255146 -0.012501 -0.024764 0.169665 1Cu 1pz 0.016681 0.000285 0.003852 -0.009836 0.001118 -0.004516 1Cu 1px 0.001873 -0.011487 -0.002455 -0.001978 0.000535 0.012589 1Cu 1py 0.016766 0.015029 0.006531 0.000745 0.002314 0.005591 1Cu 2pz -0.054734 -0.000351 -0.013407 0.035705 0.001583 0.015745 1Cu 2px -0.006641 0.038780 0.009074 0.007472 -0.000277 -0.045473 1Cu 2py -0.052893 -0.053805 -0.025290 -0.002788 -0.008091 -0.020201 1Cu 3pz 0.026745 -0.006141 0.013357 -0.054812 -0.052528 -0.019599 1Cu 3px 0.010971 -0.030489 -0.011779 -0.013881 -0.013382 0.071881 1Cu 3py -0.006412 0.075604 0.040863 0.004906 0.007688 0.031159 1Cu 1dz2 0.034600 0.001776 -0.001483 0.061299 -0.023515 0.014432 1Cu 1dxz -0.056705 0.003347 -0.005137 -0.020760 0.036161 0.020949 1Cu 1dyz -0.001642 -0.033491 -0.013420 0.108592 0.003839 -0.009831 1Cu 1dx2y2 -0.004715 -0.027184 -0.025962 0.008274 0.009539 -0.038069 1Cu 1dxy -0.054502 0.046908 0.012046 0.044450 -0.002430 -0.013344 1Cu 2dz2 0.024930 0.002281 0.000024 0.040602 -0.001615 0.007124 1Cu 2dxz -0.037784 0.005883 0.002286 -0.007968 0.000700 0.015571 1Cu 2dyz -0.000883 -0.022178 -0.013523 0.084868 -0.003089 -0.008423 1Cu 2dx2y2 -0.005825 -0.014034 -0.025581 0.009070 -0.001988 -0.023101 1Cu 2dxy -0.033754 0.021218 0.026759 0.034904 -0.001184 -0.010474 1Cu 3dz2 -0.163721 0.001439 0.009405 -0.444277 0.015372 -0.035800 1Cu 3dxz 0.247197 -0.049339 -0.019271 0.087609 -0.007572 -0.116354 1Cu 3dyz 0.014049 0.217003 0.115206 -0.964384 0.031901 0.106286 1Cu 3dx2y2 0.041718 0.131412 0.184622 -0.108880 0.015796 0.177741 1Cu 3dxy 0.235531 -0.142716 -0.176042 -0.392172 0.010986 0.094549 1Cu 4pz 0.463453 0.049917 0.011148 0.285501 0.691052 0.128509 1Cu 4px -0.097087 -0.056351 -0.074548 0.080350 0.155072 -0.632674 1Cu 4py 1.221065 -0.302866 0.229849 -0.034941 0.027907 -0.251227 1Cu 4dz2 0.110730 0.038755 0.232607 -0.169702 -0.220484 -0.520076 1Cu 4dxz -0.177254 0.124925 0.206528 0.523925 0.088295 -0.723704 1Cu 4dyz 0.393707 0.098817 0.242445 0.342506 -0.413914 -0.192830 1Cu 4dx2y2 0.115250 0.664689 0.288974 0.311876 0.046966 1.149134 1Cu 4dxy 0.608215 -0.834886 -0.348190 0.119627 -0.052459 0.081866 1Cu 1f0 -0.002133 0.002435 -0.000550 0.001247 0.000659 0.001628 1Cu 1f+1 -0.000312 0.000229 -0.000359 -0.000391 0.000197 -0.000724 1Cu 1f-1 -0.004149 0.002100 -0.000929 -0.001470 -0.000945 0.000622 1Cu 1f+2 0.000253 0.000773 -0.000240 0.002131 0.000604 -0.001365 1Cu 1f-2 -0.003089 0.002756 -0.000497 -0.000357 -0.000359 0.000234 1Cu 1f+3 0.001648 -0.001732 0.001043 -0.000980 -0.000312 -0.001958 1Cu 1f-3 -0.001692 0.000812 -0.000493 0.000540 -0.000188 -0.000794 2C 1s 0.009649 -0.004161 -0.002193 0.008498 0.006577 0.008431 2C 2s 0.019739 -0.014146 -0.008113 0.024418 0.024440 0.031378 2C 3s 0.080919 0.193714 0.231229 -0.205866 -0.488142 -0.532228 2C 4s -0.983913 -0.708851 -1.217122 0.264847 2.248920 2.271974 2C 5s -2.895352 1.088218 -1.427649 -5.389992 1.754897 0.688869 2C 1pz -0.127709 0.027098 0.034961 -0.100953 0.014590 -0.034256 2C 1px -0.034472 -0.036686 0.026169 0.008168 -0.034745 -0.062674 2C 1py -0.055395 -0.023063 -0.136720 -0.030069 0.038255 0.086557 2C 2pz -0.696308 -0.258151 -0.433091 0.269637 0.862270 0.922869 2C 2px -0.204482 0.005478 -0.046974 0.015868 0.148665 0.195895 2C 2py -0.276190 -0.230158 -0.160802 0.146386 0.688555 0.575300 2C 3pz -1.182794 0.142519 -0.489422 -1.277066 0.416402 0.374839 2C 3px -0.444073 -0.013221 -0.167436 -0.324801 -0.144121 -0.128064 2C 3py -0.156668 -0.073659 -0.291886 -0.438346 0.906335 0.663377 2C 1dz2 0.009087 -0.003800 -0.017635 0.008583 -0.013298 -0.000696 2C 1dxz 0.006448 0.000690 -0.008575 0.001028 -0.000921 0.004563 2C 1dyz 0.014880 0.003405 0.015436 0.008199 0.000290 -0.009775 2C 1dx2y2 -0.010097 0.000374 -0.014103 -0.006097 -0.010213 0.001892 2C 1dxy 0.001156 0.002379 -0.001583 -0.001135 -0.003345 -0.001780 2C 2dz2 -0.144135 -0.095651 0.040085 0.049419 0.371127 0.290209 2C 2dxz 0.088989 -0.168106 -0.026794 0.154267 0.306900 0.181628 2C 2dyz -0.531040 -0.092154 -0.142053 0.185581 0.128460 0.302577 2C 2dx2y2 -0.064514 0.110038 0.146234 -0.147150 -0.285062 -0.278443 2C 2dxy -0.197907 -0.020328 -0.057347 0.148585 -0.121562 -0.054763 2C 1f0 0.002057 0.002193 -0.003654 -0.006498 0.007700 0.005257 2C 1f+1 -0.015437 -0.001637 -0.001732 0.009320 -0.014716 -0.010187 2C 1f-1 0.001457 -0.008278 -0.023267 0.012247 0.043787 0.031360 2C 1f+2 0.022595 -0.004279 0.004106 0.001416 0.006035 0.001386 2C 1f-2 0.009030 -0.010975 -0.016405 0.004106 0.024182 0.015024 2C 1f+3 -0.004671 -0.003657 0.005530 0.007439 0.003588 0.001364 2C 1f-3 -0.015208 0.006025 -0.002353 -0.009514 -0.016980 -0.009928 3C 1s -0.004276 -0.000941 0.001424 -0.006756 0.005283 0.010982 3C 2s -0.011838 -0.005189 0.002655 -0.018239 0.020735 0.038826 3C 3s 0.116330 0.093839 -0.090280 0.109925 -0.461478 -0.608313 3C 4s -0.236498 -0.461106 0.589641 0.133731 2.191489 2.427387 3C 5s 1.199874 -0.993889 3.241798 5.530917 0.828406 -0.840948 3C 1pz -0.038456 -0.037129 0.031760 0.028833 0.153294 0.064758 3C 1px -0.013591 0.033634 0.025225 0.061680 0.065229 0.049899 3C 1py -0.058727 -0.003273 0.023743 -0.079515 0.061114 0.070082 3C 2pz 0.015155 -0.086565 0.093106 -0.029000 0.368712 0.571449 3C 2px -0.050711 -0.098507 0.111067 -0.056080 0.298792 0.381935 3C 2py 0.085274 0.245993 -0.156235 0.099510 -0.896059 -0.991821 3C 3pz -0.145043 -0.227118 0.662703 0.506152 0.402921 0.488814 3C 3px -0.027350 -0.131522 0.344016 0.411279 0.321203 0.329004 3C 3py -0.448153 0.279379 -0.403607 -1.336055 -0.430817 0.073461 3C 1dz2 0.005072 0.000369 0.012967 0.001647 -0.017457 0.002568 3C 1dxz 0.001671 0.000690 0.009099 -0.004641 -0.013187 -0.001070 3C 1dyz -0.000085 -0.005241 -0.005791 0.006554 0.017078 0.006230 3C 1dx2y2 0.007881 -0.004531 -0.000355 0.006805 -0.009917 -0.004216 3C 1dxy 0.001744 0.002787 -0.001938 0.009038 0.003676 0.004197 3C 2dz2 -0.179642 -0.096167 0.131585 -0.039579 0.112911 0.024497 3C 2dxz -0.054524 0.061056 -0.010320 -0.016793 0.174651 0.281293 3C 2dyz 0.116732 0.138672 0.219795 0.176549 -0.324822 -0.230145 3C 2dx2y2 -0.074075 0.159823 -0.193727 0.090351 -0.171796 -0.401656 3C 2dxy 0.028235 -0.040040 0.058380 0.033714 -0.211761 -0.302111 3C 1f0 0.006259 0.003948 -0.026342 0.006209 -0.022165 -0.029172 3C 1f+1 -0.004829 -0.000407 -0.005782 0.006303 0.003547 -0.011320 3C 1f-1 0.004294 0.002514 0.008095 0.005294 0.004781 0.005840 3C 1f+2 0.006651 0.005645 -0.025369 0.002584 -0.026861 -0.026741 3C 1f-2 0.006827 -0.004647 0.000406 0.003385 -0.010356 -0.005884 3C 1f+3 -0.001348 0.015279 0.000633 0.002836 0.012619 0.011236 3C 1f-3 -0.003005 0.007298 0.008596 0.009455 0.001422 0.008778 4C 1s -0.012113 -0.000713 0.010554 0.000053 -0.019647 -0.004319 4C 2s -0.034238 -0.002394 0.031425 -0.002045 -0.056677 -0.011158 4C 3s 0.026155 0.083546 -0.219071 0.058869 0.327026 -0.058627 4C 4s -0.286021 -0.162422 0.323559 -0.769905 -0.583692 0.252933 4C 5s 2.757063 0.276577 -0.565393 -1.540606 0.829432 0.917912 4C 1pz -0.091858 -0.021604 -0.045444 -0.092144 0.155991 0.078810 4C 1px -0.003886 -0.081720 -0.019199 0.045969 0.021049 -0.020349 4C 1py -0.130350 0.018014 -0.048543 -0.037763 0.037828 0.085002 4C 2pz -0.712771 -0.344094 -0.525832 0.276235 0.822648 1.140007 4C 2px -0.107605 -0.270029 -0.076707 0.397798 0.123980 0.196102 4C 2py -0.336335 -0.337913 -0.057773 0.307008 0.744819 0.665447 4C 3pz -1.721603 0.692348 -2.131013 -5.934973 2.885139 1.973142 4C 3px -0.108343 0.108695 -0.101992 -1.109825 0.643893 0.488751 4C 3py -1.661529 0.552028 -1.704204 -4.233742 1.216524 1.180977 4C 1dz2 0.016849 -0.006436 0.014966 0.012415 0.023496 -0.000270 4C 1dxz 0.010887 0.005741 0.011127 0.005631 0.012314 -0.002351 4C 1dyz 0.019094 -0.001312 -0.014105 0.022951 -0.003377 0.008495 4C 1dx2y2 -0.008713 0.002290 0.016341 -0.001783 0.013048 0.009780 4C 1dxy 0.002792 -0.007500 -0.000986 0.001025 0.002793 0.005648 4C 2dz2 0.302272 0.296411 0.476241 -0.326621 -0.461125 -0.605667 4C 2dxz -0.101699 0.034971 0.390820 0.213232 -0.658377 -0.724502 4C 2dyz 0.591276 0.158769 0.050454 -0.103594 -0.493073 -0.387728 4C 2dx2y2 0.378213 -0.213232 -0.219718 0.140244 1.125837 0.881412 4C 2dxy 0.368174 -0.300653 -0.166318 0.178330 0.303720 0.193047 4C 1f0 -0.010215 0.000856 -0.008719 0.003914 -0.009002 -0.007956 4C 1f+1 -0.012787 0.010278 -0.005060 -0.005470 -0.012950 -0.022706 4C 1f-1 -0.019030 -0.005902 -0.004413 0.003455 0.016500 0.020506 4C 1f+2 0.009736 -0.003173 -0.005738 -0.007410 -0.003474 0.012408 4C 1f-2 -0.005603 -0.002566 -0.002604 0.004970 0.003549 0.008161 4C 1f+3 -0.002795 0.002728 -0.000887 -0.006222 0.005913 0.008228 4C 1f-3 -0.003755 0.017798 0.001677 -0.011865 -0.009800 -0.021979 5C 1s 0.005465 -0.003111 -0.022505 -0.001077 -0.010879 -0.004852 5C 2s 0.017495 -0.010672 -0.065579 -0.000510 -0.031886 -0.013660 5C 3s -0.220226 0.209121 0.450325 -0.081404 0.182852 0.001861 5C 4s 1.287118 -0.732553 -0.824081 0.853890 -0.267290 -0.148636 5C 5s -0.194599 -0.171291 0.363792 1.605535 0.920958 0.309546 5C 1pz -0.076531 -0.101570 0.020923 0.036322 0.136584 0.043462 5C 1px -0.031904 0.069850 -0.008561 0.074517 0.068176 0.063102 5C 1py -0.050799 0.018523 -0.029586 -0.081557 -0.058450 -0.055463 5C 2pz 0.208855 -0.354281 0.099563 -0.164739 0.283987 0.648240 5C 2px 0.049589 0.464016 0.060334 0.193244 0.327473 0.535263 5C 2py -0.052244 0.502535 0.063030 0.230490 -1.060294 -1.175699 5C 3pz 0.877149 -0.790580 1.468578 3.878999 1.467192 -0.053779 5C 3px 0.355576 -0.370460 1.238886 2.516238 0.854635 -0.098115 5C 3py -1.238032 1.237182 -3.308721 -6.244870 -1.889051 -0.359596 5C 1dz2 -0.001254 0.002815 -0.016837 0.000498 0.016326 -0.010809 5C 1dxz -0.007185 0.000120 0.002224 -0.003297 0.009074 -0.005479 5C 1dyz 0.004996 -0.000592 0.002312 0.017694 -0.016517 -0.013051 5C 1dx2y2 0.010379 -0.006195 -0.021183 0.010077 0.013648 -0.001923 5C 1dxy 0.006759 -0.002203 -0.003671 0.014389 0.000872 -0.002807 5C 2dz2 -0.081083 -0.016125 -0.443018 -0.180074 -0.063474 -0.359729 5C 2dxz -0.024926 0.354912 -0.306534 0.083758 -0.428282 -0.606580 5C 2dyz 0.133702 0.180355 -0.090474 0.021704 0.073256 0.270081 5C 2dx2y2 -0.301130 -0.029319 0.281832 0.140617 1.092214 1.138360 5C 2dxy -0.036389 -0.575826 0.198503 -0.173004 0.467499 0.403792 5C 1f0 0.003151 0.022306 0.011077 0.007973 -0.017402 -0.025224 5C 1f+1 0.000591 -0.000789 0.010912 -0.005986 -0.012390 -0.020378 5C 1f-1 -0.003918 0.003342 -0.007103 0.000007 0.007728 -0.000689 5C 1f+2 0.001209 -0.005536 0.007139 -0.001531 -0.011338 -0.016031 5C 1f-2 0.006850 -0.021395 -0.008509 -0.003414 0.001329 0.001243 5C 1f+3 -0.011283 -0.003314 0.003952 -0.008180 0.000299 -0.009207 5C 1f-3 0.012766 -0.021406 -0.005114 0.001125 0.006196 0.017891 6C 1s -0.005311 -0.001083 0.022821 0.000661 0.010262 -0.006208 6C 2s -0.017090 -0.004790 0.066459 0.004561 0.030079 -0.017620 6C 3s 0.219127 0.170486 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-0.000521 -0.000358 -0.000837 -0.000152 -0.001659 0.001355 31O 1f+2 0.001592 0.003607 -0.003763 0.000321 -0.000298 0.000864 31O 1f-2 0.000661 0.004040 -0.002981 0.000131 0.000695 -0.004430 31O 1f+3 0.001110 -0.000472 -0.001297 -0.000202 -0.001047 0.005600 31O 1f-3 0.001120 0.001716 -0.004056 0.000983 -0.003478 -0.000034 32O 1s -0.000480 -0.001367 0.000049 -0.000225 -0.000335 -0.005399 32O 2s -0.001009 -0.002287 0.000471 -0.000712 -0.000686 -0.012918 32O 3s -0.001153 -0.014241 -0.003769 0.004993 -0.001844 0.008926 32O 4s 0.034317 0.239961 0.073778 -0.003660 0.033051 0.319846 32O 5s -0.138332 -1.110613 -0.479904 -0.049114 -0.111854 -1.249709 32O 1pz 0.001375 -0.014617 -0.006753 0.000001 -0.006596 -0.002826 32O 1px 0.001143 0.035127 0.021337 -0.000078 -0.002134 0.007953 32O 1py -0.012747 0.015197 -0.013583 0.000778 -0.001429 -0.000997 32O 2pz -0.017583 -0.039138 -0.020648 -0.073966 0.023909 -0.022570 32O 2px 0.004724 0.045873 0.033184 -0.018974 0.012991 0.057461 32O 2py -0.023253 0.034180 0.001574 -0.004167 -0.001937 -0.020719 32O 3pz 0.132944 -0.009186 0.011918 0.190284 -0.037920 0.085601 32O 3px -0.060284 0.274508 0.157350 0.072837 -0.028703 -0.252346 32O 3py 0.091045 -0.915115 -0.487943 -0.036378 -0.002616 -0.215024 32O 1dz2 -0.000579 -0.006210 -0.004094 -0.002423 0.000588 -0.001488 32O 1dxz 0.001080 -0.002419 -0.001876 0.002622 -0.000937 -0.001775 32O 1dyz -0.000856 0.003802 0.001640 0.001978 -0.000074 0.000751 32O 1dx2y2 0.000315 -0.000742 -0.000916 0.001078 -0.000107 0.002573 32O 1dxy 0.000642 -0.007144 -0.002837 0.000396 -0.000184 -0.001126 32O 2dz2 0.023884 -0.265046 -0.158843 -0.119872 -0.020651 -0.056602 32O 2dxz -0.050466 -0.079328 -0.070564 0.138202 0.029991 -0.042853 32O 2dyz -0.035917 0.120201 0.050933 0.062955 0.049906 0.015605 32O 2dx2y2 -0.016216 -0.075599 -0.053763 0.058846 0.016912 0.021961 32O 2dxy 0.001846 -0.201182 -0.088352 0.012023 0.015677 -0.031051 32O 1f0 0.000027 -0.000300 -0.000898 -0.000385 -0.000118 -0.001963 32O 1f+1 0.001049 -0.000250 0.000487 -0.001064 -0.000381 0.001157 32O 1f-1 -0.000260 -0.001615 -0.002122 -0.002922 0.000379 -0.001590 32O 1f+2 -0.000801 -0.000042 0.000383 0.002163 0.000409 0.001614 32O 1f-2 -0.000956 -0.000810 -0.001611 0.002926 -0.000606 -0.001093 32O 1f+3 0.000646 -0.002056 -0.000515 -0.000713 -0.000070 0.001025 32O 1f-3 0.000847 -0.001564 -0.000455 -0.001621 0.000091 0.000352 33O 1s -0.012522 -0.000551 -0.001660 0.003876 -0.005177 0.005106 33O 2s -0.026758 -0.000399 -0.002344 0.005151 -0.011560 0.009452 33O 3s -0.049786 -0.023315 -0.023446 0.085443 -0.021269 0.070747 33O 4s 0.961275 0.197181 0.222700 -0.913177 0.444532 -0.702145 33O 5s -1.757438 -0.593138 -2.015198 4.454526 1.073730 -1.208462 33O 1pz 0.005067 0.010347 -0.050420 -0.017194 0.036738 -0.054006 33O 1px -0.031225 0.032527 0.001965 -0.035374 -0.035499 0.011793 33O 1py -0.036952 -0.013096 0.020226 -0.030637 0.033155 -0.040823 33O 2pz 0.019448 0.061788 -0.228121 0.067384 0.255203 -0.383249 33O 2px -0.176271 0.014243 0.047101 -0.068841 -0.176888 0.265494 33O 2py -0.097194 -0.008486 -0.017857 0.016903 0.134353 -0.143654 33O 3pz 0.318935 -0.040371 0.325384 -0.566027 0.297478 -0.422606 33O 3px 0.926080 0.187072 0.560495 -1.346858 -0.219176 0.559909 33O 3py 0.722524 0.433426 -0.039503 -0.838555 0.014701 0.040689 33O 1dz2 0.002272 -0.000060 0.003149 -0.002957 -0.005665 0.006862 33O 1dxz -0.003751 -0.000832 -0.004556 0.002357 0.004535 -0.007175 33O 1dyz -0.002519 -0.001530 0.002586 -0.009710 -0.004099 0.004010 33O 1dx2y2 0.002402 0.001902 -0.001127 -0.002627 0.000321 -0.001049 33O 1dxy -0.000712 0.003687 -0.000956 -0.001879 0.005729 -0.004226 33O 2dz2 0.016772 0.000599 0.063180 -0.010231 -0.006864 0.010022 33O 2dxz -0.027870 0.007980 0.009710 0.005188 0.008200 0.031768 33O 2dyz 0.017698 -0.010882 -0.004254 -0.036771 -0.003159 -0.009189 33O 2dx2y2 -0.030888 0.034006 0.000262 0.021917 0.014065 -0.007416 33O 2dxy -0.004734 -0.005572 0.014552 -0.003893 0.023099 -0.000948 33O 1f0 -0.000881 0.000969 -0.003098 0.000106 0.001939 -0.000035 33O 1f+1 -0.003782 -0.004428 0.001303 0.001748 -0.002449 0.003258 33O 1f-1 -0.003778 -0.000598 -0.000100 -0.000554 -0.000693 0.002299 33O 1f+2 0.001758 0.000886 0.000836 0.000362 -0.003583 -0.001817 33O 1f-2 -0.000452 0.000672 0.001752 0.000255 -0.000214 0.003732 33O 1f+3 -0.000962 0.000256 0.000131 0.001180 -0.003858 0.001754 33O 1f-3 -0.003154 -0.000284 0.000320 0.003147 0.000745 0.001426 34O 1s 0.010361 0.002473 0.001450 -0.003345 -0.002246 0.006153 34O 2s 0.022302 0.003740 0.001260 -0.004421 -0.005851 0.010616 34O 3s 0.030763 0.037347 0.038620 -0.070869 0.002114 0.098396 34O 4s -0.773850 -0.328945 -0.281252 0.785199 0.124790 -0.959409 34O 5s 2.237894 0.746349 2.257870 -4.432390 1.585617 -0.150335 34O 1pz -0.015982 0.022364 0.011374 0.012799 -0.016516 -0.027024 34O 1px -0.011635 -0.033711 0.058061 -0.028013 0.026893 -0.036677 34O 1py -0.020465 0.008508 -0.000513 -0.032455 -0.044696 0.057106 34O 2pz 0.030773 0.076627 0.090345 -0.027917 0.010405 -0.053187 34O 2px 0.002734 -0.036149 0.202692 -0.159763 0.205717 -0.421359 34O 2py -0.071134 -0.044939 -0.102965 0.053836 -0.179140 0.211491 34O 3pz -0.517674 -0.190900 -0.502962 0.983253 -0.029845 -0.211725 34O 3px 0.265785 -0.209760 -0.176722 -0.780323 0.551624 -0.532928 34O 3py 0.723623 -0.074071 0.347228 -1.062621 0.108041 0.282398 34O 1dz2 0.000329 -0.000795 0.002597 -0.004798 0.000389 -0.002536 34O 1dxz -0.001450 -0.002538 -0.002639 0.000250 -0.001833 0.004694 34O 1dyz 0.002145 0.001153 0.002462 -0.007715 0.000453 0.001577 34O 1dx2y2 -0.002818 0.004342 -0.000366 0.000607 -0.002942 0.003910 34O 1dxy -0.001369 0.004841 0.004540 -0.005682 0.008364 -0.008023 34O 2dz2 -0.001784 0.032500 0.011950 -0.022695 0.016000 0.020641 34O 2dxz -0.017164 -0.039190 -0.030904 0.019420 -0.001667 -0.006427 34O 2dyz 0.013974 0.022708 0.011949 -0.016288 -0.009933 0.017593 34O 2dx2y2 0.024966 0.005571 -0.018454 -0.032036 0.033113 -0.030901 34O 2dxy -0.007472 0.051034 0.034895 -0.015441 0.022260 0.019335 34O 1f0 0.002397 -0.002622 -0.000305 -0.002023 -0.001880 -0.000674 34O 1f+1 -0.002107 -0.000687 0.003502 -0.000387 -0.000576 0.001276 34O 1f-1 -0.001260 0.000786 -0.000179 -0.000103 0.000372 -0.001120 34O 1f+2 -0.002088 0.002010 0.002152 0.000242 0.003914 -0.004259 34O 1f-2 -0.001276 -0.000504 -0.001503 0.001886 -0.000705 -0.001616 34O 1f+3 -0.001471 -0.000679 0.003334 0.001346 0.001658 0.001492 34O 1f-3 0.000628 0.001639 0.001374 0.001810 -0.000421 -0.004336 35O 1s -0.012447 -0.002848 -0.001229 0.006180 -0.003063 0.002961 35O 2s -0.026441 -0.004243 -0.000940 0.007624 -0.006604 0.004907 35O 3s -0.052427 -0.056910 -0.031261 0.148257 -0.022255 0.059774 35O 4s 0.961206 0.471975 0.219788 -1.315508 0.327821 -0.513322 35O 5s -1.786137 -0.196334 -1.944437 3.869197 1.401564 -1.323647 35O 1pz -0.012567 0.005471 -0.024638 -0.040132 0.015122 -0.047255 35O 1px 0.030134 0.031802 -0.041499 -0.024845 0.031806 -0.005733 35O 1py -0.021210 0.025630 0.008390 -0.024642 0.047119 -0.032291 35O 2pz -0.079038 0.028095 -0.144682 0.028540 0.136481 -0.199418 35O 2px 0.153312 0.185922 -0.152336 -0.136720 0.216653 -0.285194 35O 2py -0.023175 0.083623 -0.074143 -0.020788 0.213596 -0.232878 35O 3pz 0.825763 0.105730 0.496557 -1.024758 0.103194 -0.104447 35O 3px -0.440378 0.087150 -0.173367 0.544025 0.209420 -0.608207 35O 3py 0.468446 0.073385 0.157870 -0.522227 0.106651 -0.365101 35O 1dz2 -0.001064 0.000360 -0.002176 -0.005372 0.000254 -0.001659 35O 1dxz 0.002981 -0.001989 0.004391 -0.002275 -0.007597 0.009499 35O 1dyz -0.001704 0.000360 0.003056 -0.008754 -0.002917 0.004984 35O 1dx2y2 0.002844 -0.002645 0.002515 0.000733 0.002518 -0.002124 35O 1dxy 0.001374 0.000073 0.000471 -0.001983 -0.007215 0.007571 35O 2dz2 -0.018190 -0.051013 0.031932 -0.012886 0.008873 0.016898 35O 2dxz 0.036674 0.030557 0.046387 -0.055212 -0.011605 0.004125 35O 2dyz 0.031867 0.044489 0.009507 -0.067259 0.002093 0.007057 35O 2dx2y2 -0.007258 -0.003601 0.028526 -0.015470 0.020682 -0.022027 35O 2dxy 0.006924 0.025113 0.006120 -0.075029 -0.007538 -0.015660 35O 1f0 -0.003162 -0.000398 0.000532 0.001247 -0.003713 0.003815 35O 1f+1 -0.002596 -0.002653 -0.003072 0.001480 0.001544 0.000700 35O 1f-1 -0.002582 -0.001727 0.000062 0.001041 -0.000076 0.003891 35O 1f+2 0.005271 0.000604 0.000383 -0.002405 0.002566 -0.004177 35O 1f-2 -0.001130 0.000336 -0.000367 0.000599 0.002615 -0.002144 35O 1f+3 0.001037 -0.000653 -0.002109 0.000173 0.000999 -0.001892 35O 1f-3 -0.001018 -0.000597 -0.000856 0.001646 0.003066 0.002395 288 289 290 291 292 293 1.34118 1.35677 1.36300 1.40688 1.41803 1.43619 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.001575 -0.000000 0.000569 -0.005702 0.000615 0.000159 0Cu 2s -0.003512 -0.000673 -0.001291 0.015329 0.000075 0.000992 0Cu 3s 0.015260 -0.001150 0.005477 -0.050913 0.008400 0.003816 0Cu 4s 0.011511 0.008221 0.004674 -0.080832 -0.013998 -0.016205 0Cu 5s -0.151337 -0.162195 -0.041156 1.526635 0.378675 0.368953 0Cu 6s 0.021470 0.046017 -0.080051 0.649587 -0.113393 -0.108030 0Cu 1pz -0.001160 -0.012093 0.016594 -0.006303 -0.001247 0.011936 0Cu 1px -0.008786 -0.004829 0.001864 0.022896 -0.007894 0.000585 0Cu 1py 0.010675 -0.003341 0.002609 0.014239 0.001056 0.004877 0Cu 2pz 0.004038 0.045583 -0.055397 0.020339 0.003164 -0.036260 0Cu 2px 0.028714 0.017623 -0.006263 -0.074077 0.023199 -0.001766 0Cu 2py -0.031920 0.012529 -0.008062 -0.047624 0.002332 -0.014756 0Cu 3pz -0.000472 -0.086870 0.024715 -0.006783 0.009846 -0.020063 0Cu 3px -0.009579 -0.028785 0.001079 0.027059 0.020834 -0.001127 0Cu 3py -0.022632 -0.023533 -0.004115 0.028579 -0.068158 -0.009159 0Cu 1dz2 -0.002610 0.013316 0.032519 -0.013948 -0.016894 0.010191 0Cu 1dxz 0.003504 0.012573 -0.041660 -0.016220 -0.003088 -0.025382 0Cu 1dyz 0.020367 0.056253 0.015497 -0.000104 -0.001755 0.001181 0Cu 1dx2y2 0.039931 0.011086 -0.003231 0.024206 0.023497 0.006727 0Cu 1dxy -0.068715 0.030751 -0.019985 0.001692 -0.009405 -0.010825 0Cu 2dz2 -0.003380 0.021342 0.015792 -0.015979 -0.009489 -0.001939 0Cu 2dxz 0.004215 -0.001563 -0.022671 -0.020942 -0.006068 -0.006725 0Cu 2dyz 0.009117 0.059788 0.001128 -0.001067 -0.001243 -0.007114 0Cu 2dx2y2 0.018461 0.007373 -0.004161 0.032465 0.011920 0.004217 0Cu 2dxy -0.028253 0.027016 -0.012808 0.006960 -0.003405 -0.005223 0Cu 3dz2 0.020058 -0.224844 -0.121875 0.140342 0.077190 0.023965 0Cu 3dxz -0.032946 0.002016 0.161281 0.184850 0.047773 0.060060 0Cu 3dyz -0.063625 -0.639996 -0.020817 0.013917 0.012040 0.089742 0Cu 3dx2y2 -0.129992 -0.087839 0.030595 -0.281638 -0.105139 -0.030721 0Cu 3dxy 0.199966 -0.284372 0.089745 -0.060619 0.008830 0.056144 0Cu 4pz -0.230482 0.687780 1.095892 -0.092124 -0.366840 1.261745 0Cu 4px -0.407686 0.222006 0.256443 0.371768 -0.743195 0.118755 0Cu 4py 1.163434 0.197651 0.332879 0.480202 1.345622 0.559214 0Cu 4dz2 -0.107043 1.151554 -1.053194 0.414946 0.444240 -0.918150 0Cu 4dxz -0.340860 -0.816864 0.745142 0.375628 -0.142088 1.351098 0Cu 4dyz 0.067705 2.167948 -1.399525 0.120075 -0.131424 -0.900341 0Cu 4dx2y2 -0.121358 0.206335 0.186942 -0.483373 -0.754107 -0.195940 0Cu 4dxy 0.476397 0.772750 -0.224348 0.075176 0.626406 0.071816 0Cu 1f0 -0.001240 0.000658 -0.000030 -0.001955 -0.002464 -0.000184 0Cu 1f+1 -0.000051 -0.000447 -0.001133 0.000833 -0.000181 -0.002157 0Cu 1f-1 -0.001115 -0.004213 -0.003169 -0.000996 -0.002910 -0.003711 0Cu 1f+2 -0.002205 0.003484 0.002436 0.001083 -0.003691 0.002998 0Cu 1f-2 -0.001542 -0.000623 -0.000127 -0.000553 -0.004505 -0.000648 0Cu 1f+3 0.001233 -0.001585 -0.001454 0.001952 0.002221 -0.001372 0Cu 1f-3 -0.000003 -0.000204 0.000008 0.000904 -0.002350 -0.001011 1Cu 1s -0.001569 -0.000061 -0.000505 0.005623 0.000730 0.000292 1Cu 2s 0.003538 -0.000530 0.001055 -0.014829 -0.000279 0.000575 1Cu 3s -0.015140 -0.001721 -0.005013 0.050732 0.009351 0.004898 1Cu 4s -0.012139 0.007715 -0.003190 0.077942 -0.012188 -0.013575 1Cu 5s 0.164628 -0.157948 0.009974 -1.496410 0.354823 0.322491 1Cu 6s -0.024670 0.065852 0.086579 -0.650323 -0.122940 -0.143798 1Cu 1pz -0.001545 0.012710 0.016180 -0.005918 0.000748 -0.012561 1Cu 1px -0.008977 0.004575 0.002050 0.022737 0.007993 -0.000071 1Cu 1py 0.010353 0.004338 0.002920 0.014388 -0.000581 -0.004328 1Cu 2pz 0.005516 -0.047782 -0.054151 0.019031 -0.001499 0.038510 1Cu 2px 0.029451 -0.016808 -0.006891 -0.073594 -0.023530 0.000192 1Cu 2py -0.030899 -0.015889 -0.009333 -0.048137 -0.003920 0.012904 1Cu 3pz -0.003389 0.089570 0.024333 -0.005702 -0.010981 0.017832 1Cu 3px -0.010890 0.028569 0.001397 0.026913 -0.020831 0.001122 1Cu 3py -0.023621 0.025514 -0.000977 0.028322 0.069597 0.010909 1Cu 1dz2 0.002255 0.011608 -0.030867 0.013520 -0.016384 0.009810 1Cu 1dxz -0.004180 0.013337 0.040791 0.016022 -0.003689 -0.024111 1Cu 1dyz -0.021652 0.050074 -0.013111 -0.000212 -0.002231 -0.000006 1Cu 1dx2y2 -0.039854 0.010124 0.002970 -0.023558 0.022947 0.004489 1Cu 1dxy 0.066676 0.031425 0.021570 -0.000842 -0.008517 -0.011229 1Cu 2dz2 0.002640 0.019573 -0.014370 0.015573 -0.008959 -0.001577 1Cu 2dxz -0.004018 -0.001704 0.021768 0.020323 -0.006343 -0.005526 1Cu 2dyz -0.010292 0.052973 0.001381 0.001104 -0.001506 -0.007587 1Cu 2dx2y2 -0.018051 0.006605 0.004268 -0.031462 0.011252 0.002108 1Cu 2dxy 0.026104 0.025841 0.013611 -0.006360 -0.003003 -0.006322 1Cu 3dz2 -0.013297 -0.224732 0.115820 -0.140614 0.076541 0.020085 1Cu 3dxz 0.033178 0.002645 -0.158733 -0.185066 0.049869 0.052725 1Cu 3dyz 0.080434 -0.624637 0.007193 -0.015237 0.018979 0.094654 1Cu 3dx2y2 0.131170 -0.087172 -0.031829 0.280630 -0.101826 -0.012784 1Cu 3dxy -0.188732 -0.290854 -0.098276 0.057614 0.008186 0.067516 1Cu 4pz -0.205908 -0.687877 1.099361 -0.086372 0.350385 -1.277475 1Cu 4px -0.399858 -0.232806 0.258148 0.375519 0.743927 -0.110204 1Cu 4py 1.176621 -0.149016 0.306844 0.511503 -1.336816 -0.567107 1Cu 4dz2 0.068098 1.154996 1.026671 -0.393124 0.420649 -0.939572 1Cu 4dxz 0.380006 -0.791776 -0.733171 -0.391426 -0.133105 1.339627 1Cu 4dyz -0.129556 2.147955 1.389658 -0.100037 -0.154377 -0.898323 1Cu 4dx2y2 0.110740 0.203016 -0.162793 0.476656 -0.743662 -0.165313 1Cu 4dxy -0.490455 0.730250 0.211300 -0.090921 0.619836 0.093102 1Cu 1f0 -0.001347 -0.000730 0.000089 -0.002085 0.002587 0.000321 1Cu 1f+1 -0.000096 0.000464 -0.001134 0.000807 0.000237 0.002285 1Cu 1f-1 -0.001303 0.004360 -0.003240 -0.001100 0.002977 0.004082 1Cu 1f+2 -0.002193 -0.003681 0.002616 0.001064 0.003829 -0.003029 1Cu 1f-2 -0.001668 0.000521 -0.000053 -0.000644 0.004671 0.000893 1Cu 1f+3 0.001270 0.001668 -0.001589 0.002041 -0.002304 0.001444 1Cu 1f-3 -0.000067 0.000179 0.000058 0.000884 0.002406 0.001073 2C 1s 0.002719 0.008971 0.012008 0.005845 -0.000105 -0.002855 2C 2s 0.012107 0.028216 0.043191 0.020021 -0.000246 -0.009511 2C 3s -0.279599 -0.342798 -0.532956 -0.193048 0.020732 0.127958 2C 4s 1.332705 0.897953 1.769446 0.505865 -0.129061 -0.332789 2C 5s 0.597914 -4.791625 -4.237789 -0.724786 -0.247202 1.222938 2C 1pz -0.017419 -0.006120 -0.013690 -0.093033 0.037700 0.081860 2C 1px -0.067916 -0.104760 -0.011469 0.175130 -0.031446 -0.206883 2C 1py 0.083657 -0.021712 -0.036981 0.035517 -0.034157 -0.058388 2C 2pz 0.613954 0.374214 0.642407 0.311932 -0.140746 -0.240698 2C 2px 0.205204 0.164093 0.172251 -0.302804 0.039689 0.252856 2C 2py 0.298728 0.219798 0.602439 0.036602 0.038626 0.049218 2C 3pz 0.317167 -0.923980 -0.507113 -0.179496 -0.011575 0.397522 2C 3px -0.092378 -0.372938 -0.335962 0.338392 0.019569 -0.391886 2C 3py 0.313722 -0.507008 -0.168052 0.101185 -0.058218 0.072057 2C 1dz2 0.002386 -0.005885 -0.004182 0.008890 -0.004696 -0.014052 2C 1dxz 0.004324 0.010093 -0.005796 -0.021423 0.004230 0.025725 2C 1dyz -0.009242 0.003136 -0.008401 -0.003483 0.000517 0.001949 2C 1dx2y2 0.008784 0.000755 0.008906 -0.002094 0.000914 0.003418 2C 1dxy 0.000879 0.006203 0.000056 -0.008604 0.000118 0.014450 2C 2dz2 0.129416 0.248442 0.364506 -0.062597 0.046258 0.142336 2C 2dxz 0.002082 -0.155003 0.154329 0.342318 -0.061201 -0.320897 2C 2dyz 0.285601 0.322602 0.426292 0.002409 0.000833 -0.004544 2C 2dx2y2 -0.142808 -0.044022 -0.161213 -0.153226 0.052265 0.096018 2C 2dxy -0.014301 -0.179271 -0.031576 0.427819 -0.152337 -0.448326 2C 1f0 0.001708 0.020747 0.003747 -0.025760 0.011474 0.021121 2C 1f+1 -0.003896 -0.008763 -0.002976 0.014447 -0.010075 -0.023978 2C 1f-1 0.016220 0.019863 -0.002740 -0.004909 -0.007071 -0.007537 2C 1f+2 -0.006093 -0.016550 0.005437 0.009930 -0.002352 -0.001249 2C 1f-2 0.005362 -0.003358 0.000675 0.006237 -0.003313 -0.016188 2C 1f+3 0.000937 0.001667 0.001979 -0.006230 0.003748 0.005492 2C 1f-3 0.000702 0.006438 -0.004681 -0.010672 0.003028 0.007877 3C 1s -0.010209 -0.009284 0.001276 -0.008200 0.001211 0.003132 3C 2s -0.038862 -0.029036 0.005465 -0.027529 0.003727 0.010150 3C 3s 0.618369 0.324355 -0.017791 0.279145 -0.024225 -0.101069 3C 4s -2.473304 -0.770843 -0.073191 -0.757843 0.060046 0.178097 3C 5s 1.734371 4.953168 -1.046357 1.398494 -0.130805 -1.396776 3C 1pz 0.017751 0.033416 -0.015129 -0.035153 -0.071631 0.000430 3C 1px -0.036160 -0.047669 -0.033477 0.186239 0.219515 -0.027257 3C 1py 0.002500 -0.047649 0.044035 0.021059 0.030946 -0.009250 3C 2pz -0.771053 -0.196256 0.056091 -0.066366 0.071914 -0.015656 3C 2px -0.379521 -0.037389 0.059796 -0.411780 -0.290373 0.055054 3C 2py 0.992169 0.348753 -0.176160 0.112374 -0.006713 -0.012830 3C 3pz -0.371381 0.500818 -0.127186 -0.136322 -0.130703 -0.202480 3C 3px -0.303762 0.211121 -0.034624 0.339494 0.446731 -0.067077 3C 3py -0.180726 -1.009150 0.282211 -0.103418 0.033656 0.221611 3C 1dz2 -0.008517 0.000008 0.001742 0.003739 0.005484 0.000933 3C 1dxz 0.000434 -0.000464 0.001055 -0.004256 -0.010077 -0.000120 3C 1dyz -0.002862 0.003839 -0.001783 -0.010528 -0.011588 0.001768 3C 1dx2y2 -0.009494 0.002048 0.006284 -0.014472 -0.011930 0.004758 3C 1dxy -0.008528 -0.002938 -0.002243 0.018048 0.026326 -0.004575 3C 2dz2 0.121589 0.083302 -0.027338 -0.235192 -0.267183 0.049702 3C 2dxz -0.335096 -0.156513 0.020158 0.250773 0.338121 -0.080617 3C 2dyz 0.243728 0.203694 -0.114080 0.206745 0.163381 -0.083922 3C 2dx2y2 0.504860 0.057936 -0.077896 0.390477 0.321246 -0.058680 3C 2dxy 0.359935 0.204386 -0.054899 -0.146392 -0.294211 0.005376 3C 1f0 0.019017 0.006065 0.006346 0.012396 0.017535 -0.004852 3C 1f+1 0.016368 0.002211 -0.002728 -0.008435 -0.007461 0.008013 3C 1f-1 -0.004716 -0.000832 -0.009726 -0.003698 0.004931 0.002281 3C 1f+2 0.018140 0.005337 0.013095 0.004201 0.012528 -0.000024 3C 1f-2 -0.001287 0.011284 0.001009 -0.011787 -0.007114 -0.003445 3C 1f+3 -0.008796 -0.016844 -0.010678 0.025354 0.026514 -0.007364 3C 1f-3 -0.008554 -0.000673 -0.000069 0.011273 0.021757 -0.005714 4C 1s -0.005313 0.002391 0.017357 0.009933 0.002801 0.000460 4C 2s -0.015052 0.003477 0.053636 0.031277 0.008748 0.002526 4C 3s 0.073979 0.203032 -0.702234 -0.423253 -0.096724 -0.165029 4C 4s -0.089516 -1.574518 2.030057 1.258570 0.318581 0.880089 4C 5s 0.564308 -2.699998 1.463362 0.490615 -0.451995 1.090823 4C 1pz 0.014547 0.019276 0.111777 -0.114699 0.045080 0.098140 4C 1px -0.074806 -0.142896 0.040462 0.174465 -0.030245 -0.251669 4C 1py 0.185243 -0.069243 -0.017623 0.142013 -0.051801 -0.052597 4C 2pz 0.688691 0.473762 1.157913 0.718436 -0.013995 -0.275141 4C 2px 0.303803 -0.361690 0.463944 -0.543777 -0.180030 0.757139 4C 2py 0.221872 0.144550 0.930552 0.051234 0.020630 0.157181 4C 3pz 1.045675 -5.522561 -2.404707 0.167197 -0.372643 1.144228 4C 3px 0.311126 -0.641835 0.230231 -1.256846 0.148045 1.696198 4C 3py 1.038068 -3.678211 -1.578507 -0.259198 -0.223574 1.309880 4C 1dz2 -0.010207 0.006163 -0.009964 0.005437 0.002615 -0.006154 4C 1dxz -0.001510 0.004458 -0.007106 -0.013858 -0.004016 0.010868 4C 1dyz 0.006499 0.008031 0.003827 0.000213 -0.007056 0.002295 4C 1dx2y2 -0.001501 -0.005362 0.013101 0.007848 -0.002844 0.004617 4C 1dxy -0.001262 0.006248 0.011626 -0.002216 0.006767 0.004543 4C 2dz2 -0.482223 0.185182 -0.582965 -0.451873 0.232376 0.470859 4C 2dxz -0.465884 -0.671854 -0.488153 0.327703 -0.255656 -0.793176 4C 2dyz -0.218703 -0.304140 -0.384551 -0.077744 -0.022492 0.122699 4C 2dx2y2 0.457342 -0.056498 0.677814 0.330632 -0.136015 0.032823 4C 2dxy 0.040470 -0.524337 0.238849 0.481272 -0.129232 -0.494767 4C 1f0 -0.001502 0.002165 -0.015712 -0.016206 -0.004227 -0.003119 4C 1f+1 -0.009654 0.019028 -0.051454 -0.026450 0.000115 -0.013111 4C 1f-1 0.013083 0.020931 0.029506 0.014311 0.001223 -0.015020 4C 1f+2 0.000393 -0.002541 0.030273 0.024636 0.006853 -0.001779 4C 1f-2 0.006158 0.003504 0.017295 -0.000794 -0.000767 0.008384 4C 1f+3 -0.000287 0.012933 0.011494 0.013500 0.003241 -0.010107 4C 1f-3 -0.010183 0.020639 -0.056020 -0.011480 0.000051 -0.024082 5C 1s 0.000088 -0.005523 0.008385 -0.010862 0.004050 0.003820 5C 2s -0.001596 -0.013161 0.025806 -0.034007 0.012610 0.010907 5C 3s 0.205071 -0.074622 -0.322556 0.456547 -0.182899 -0.040703 5C 4s -0.662633 1.210047 0.899182 -1.345441 0.640397 -0.159135 5C 5s -1.089007 2.725614 0.366302 -0.607631 0.283593 -1.188688 5C 1pz -0.017508 0.062227 0.183488 0.005668 -0.058270 -0.002242 5C 1px -0.084740 -0.035592 -0.005771 0.224851 0.288784 -0.053280 5C 1py 0.156617 -0.042498 0.108650 0.111378 0.067472 -0.008925 5C 2pz -0.957870 -0.160124 0.048302 -0.192693 0.164803 -0.012361 5C 2px -0.375146 -0.318300 0.064473 -0.880296 -0.459590 0.214482 5C 2py 1.299595 0.314797 -0.410319 0.298295 -0.189322 -0.000921 5C 3pz 0.402840 3.335111 -0.359657 0.793591 0.604649 -1.033012 5C 3px 0.497110 2.398209 -0.629849 -0.855932 -1.291428 -0.461268 5C 3py 0.066861 -5.451908 1.133287 -0.580840 -0.513901 1.636837 5C 1dz2 0.015451 0.005245 -0.006030 0.009550 0.002842 -0.006692 5C 1dxz 0.015455 -0.008150 -0.006936 -0.001742 -0.006249 0.010915 5C 1dyz -0.000707 0.008695 -0.001167 -0.000084 -0.004951 0.001924 5C 1dx2y2 0.004833 0.006133 0.001109 -0.012461 -0.003780 0.001813 5C 1dxy -0.000004 0.000831 0.002258 0.005019 0.009141 0.007987 5C 2dz2 0.440803 -0.003731 -0.058148 -0.012376 -0.338877 0.036409 5C 2dxz 0.804660 -0.115177 -0.144392 0.433180 0.412643 0.088855 5C 2dyz -0.372085 -0.352737 -0.009126 0.239564 0.386929 0.012921 5C 2dx2y2 -1.132469 -0.265053 0.114491 -0.026895 0.598488 -0.118082 5C 2dxy -0.498214 0.076908 0.125242 -0.687685 -0.885161 0.200508 5C 1f0 0.043145 0.002485 -0.013226 0.015948 -0.008524 0.003525 5C 1f+1 0.027846 0.003024 -0.010618 0.032064 0.001147 -0.005347 5C 1f-1 0.006787 0.000118 -0.006306 -0.005141 -0.004082 -0.000208 5C 1f+2 0.020240 0.012812 -0.008374 0.011469 -0.000835 -0.004751 5C 1f-2 -0.011534 0.014054 0.008195 -0.002267 0.015899 -0.006939 5C 1f+3 0.014260 -0.009027 -0.014652 0.024631 -0.004305 0.004581 5C 1f-3 -0.034567 0.008704 0.022018 -0.023559 0.006449 0.000042 6C 1s 0.000162 -0.004815 -0.008427 0.011118 0.004065 0.002941 6C 2s 0.002251 -0.010952 -0.025901 0.034802 0.012636 0.008207 6C 3s -0.206969 -0.103170 0.323473 -0.461447 -0.185845 -0.007677 6C 4s 0.640556 1.289710 -0.897133 1.355947 0.649971 -0.263385 6C 5s 0.994387 2.773343 -0.355760 0.601663 0.309971 -1.241982 6C 1pz -0.016832 -0.055180 0.181074 0.006812 0.054685 -0.002097 6C 1px -0.082148 0.026506 -0.012453 0.228650 -0.283680 0.063264 6C 1py 0.155424 0.046905 0.108397 0.112961 -0.066414 0.009939 6C 2pz -0.963500 0.117559 0.053388 -0.184208 -0.172907 0.033280 6C 2px -0.382061 0.320483 0.037709 -0.872630 0.442948 -0.236976 6C 2py 1.309772 -0.272915 -0.403592 0.272392 0.209830 -0.026606 6C 3pz 0.507948 -3.282326 -0.428174 0.823468 -0.581958 1.055183 6C 3px 0.552460 -2.297949 -0.655730 -0.862530 1.276195 0.406141 6C 3py -0.098828 5.371670 1.236995 -0.623764 0.495457 -1.666765 6C 1dz2 -0.015871 0.004500 0.006003 -0.009383 0.002539 -0.006976 6C 1dxz -0.014894 -0.009080 0.006876 0.001692 -0.006379 0.011501 6C 1dyz 0.000548 0.008666 0.001345 0.000526 -0.004931 0.002773 6C 1dx2y2 -0.004771 0.005961 -0.000808 0.012312 -0.003508 0.000825 6C 1dxy -0.000074 0.001171 -0.001915 -0.005222 0.009173 0.007167 6C 2dz2 -0.441131 -0.024537 0.046848 0.023949 -0.338621 0.045887 6C 2dxz -0.799381 -0.127581 0.148793 -0.426498 0.395727 0.080675 6C 2dyz 0.375498 -0.333668 0.025036 -0.247846 0.382326 0.007170 6C 2dx2y2 1.133140 -0.229883 -0.085238 -0.007392 0.608984 -0.148043 6C 2dxy 0.510974 0.070219 -0.142276 0.689415 -0.860502 0.219918 6C 1f0 0.043415 -0.000432 -0.013682 0.015719 0.009340 -0.004690 6C 1f+1 0.027935 -0.001843 -0.010106 0.031629 -0.000391 0.004267 6C 1f-1 0.006694 0.000142 -0.006270 -0.005099 0.004074 0.000390 6C 1f+2 0.020552 -0.012173 -0.007772 0.011169 0.001315 0.004781 6C 1f-2 -0.011215 -0.015397 0.008756 -0.002085 -0.015990 0.008618 6C 1f+3 0.014514 0.009670 -0.014340 0.024710 0.004791 -0.005425 6C 1f-3 -0.034441 -0.010788 0.022127 -0.023184 -0.007213 0.001261 7C 1s 0.005439 0.002342 -0.017628 -0.009938 0.002941 0.002254 7C 2s 0.015547 0.003243 -0.054467 -0.031365 0.009176 0.008101 7C 3s -0.087701 0.214345 0.709072 0.430771 -0.101284 -0.230141 7C 4s 0.156344 -1.610895 -2.048063 -1.293630 0.334363 1.067955 7C 5s -0.483362 -2.719897 -1.475920 -0.447965 -0.443195 1.181398 7C 1pz 0.017310 -0.020927 0.110493 -0.113858 -0.048479 -0.098795 7C 1px -0.082644 0.142413 0.041179 0.167398 0.026167 0.257080 7C 1py 0.181491 0.079144 -0.015317 0.143764 0.058543 0.050479 7C 2pz 0.698848 -0.425519 1.147458 0.738354 0.019229 0.246305 7C 2px 0.275477 0.386803 0.460912 -0.515765 0.176272 -0.788364 7C 2py 0.218943 -0.114384 0.920306 0.065409 -0.033070 -0.185772 7C 3pz 0.866368 5.558533 -2.350067 0.204324 0.402417 -1.058467 7C 3px 0.303012 0.624554 0.260928 -1.212709 -0.157103 -1.726182 7C 3py 0.926141 3.692563 -1.521351 -0.220074 0.251922 -1.290128 7C 1dz2 0.010169 0.005950 0.010109 -0.005080 0.002931 -0.006223 7C 1dxz 0.001088 0.004433 0.007619 0.013888 -0.003858 0.010502 7C 1dyz -0.006740 0.008064 -0.003236 -0.000329 -0.007205 0.002203 7C 1dx2y2 0.001766 -0.006029 -0.012908 -0.008121 -0.002699 0.005865 7C 1dxy 0.000959 0.006048 -0.011803 0.001792 0.006819 0.005344 7C 2dz2 0.464029 0.219170 0.579532 0.454199 0.232364 0.472531 7C 2dxz 0.497677 -0.656112 0.479082 -0.299039 -0.249864 -0.810575 7C 2dyz 0.227102 -0.286136 0.383014 0.084035 -0.024183 0.118563 7C 2dx2y2 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0.000210 0.001033 0.000019 33O 1s -0.003072 0.006396 -0.007437 0.003916 0.001531 0.006479 33O 2s -0.006759 0.010342 -0.013999 0.011198 0.002776 0.015319 33O 3s -0.016503 0.099076 -0.090451 -0.055177 0.018642 0.006212 33O 4s 0.295054 -1.048054 0.896256 -0.018932 -0.165941 -0.493470 33O 5s 0.664655 2.607677 -0.155916 1.011299 -0.085990 0.088688 33O 1pz 0.034572 -0.041131 -0.005967 -0.006793 0.001051 -0.033252 33O 1px -0.011015 0.049348 0.027083 0.052414 0.029913 0.089013 33O 1py 0.011592 0.006650 -0.013415 0.012859 0.000707 0.006117 33O 2pz 0.166869 -0.089884 0.186961 0.064519 -0.053920 -0.211052 33O 2px -0.108821 0.224598 -0.202409 -0.002392 0.112900 0.314286 33O 2py 0.061607 0.055126 -0.006780 0.038927 -0.002682 -0.021831 33O 3pz 0.291037 0.298080 0.893513 1.314836 0.367880 1.436236 33O 3px -0.196192 -0.976036 -0.204830 -0.626766 -0.001574 -0.402724 33O 3py -0.140742 -0.357637 0.686062 0.596822 0.078013 0.805841 33O 1dz2 -0.002408 -0.006132 -0.004759 -0.006170 -0.001910 -0.007542 33O 1dxz 0.004990 -0.001426 0.002996 0.002488 -0.000131 0.001684 33O 1dyz -0.000764 -0.006869 -0.001550 -0.004814 0.000181 -0.005159 33O 1dx2y2 0.001935 0.002814 0.002588 0.002419 0.001510 0.004395 33O 1dxy 0.001417 -0.001338 0.003678 0.004076 0.000034 0.003858 33O 2dz2 0.014636 -0.061237 0.015999 0.050025 -0.002489 0.002219 33O 2dxz 0.008850 0.003767 -0.101144 -0.128726 0.037908 -0.049326 33O 2dyz -0.006821 -0.084420 0.022793 -0.021028 -0.020681 -0.037345 33O 2dx2y2 0.009789 0.001258 0.024627 0.058027 0.000168 0.002577 33O 2dxy 0.024226 -0.017244 -0.023636 -0.056649 -0.013152 -0.049856 33O 1f0 -0.000412 -0.000226 -0.002987 -0.004948 -0.000822 -0.000392 33O 1f+1 0.003172 -0.001794 -0.005798 -0.009018 0.000592 -0.006596 33O 1f-1 0.000136 0.001804 -0.002640 -0.000793 -0.000106 -0.000852 33O 1f+2 -0.002095 0.000874 0.007291 0.010923 -0.001897 0.005214 33O 1f-2 -0.003861 -0.001028 0.000590 -0.003561 -0.002558 -0.001501 33O 1f+3 -0.000868 -0.000107 0.002196 0.003525 -0.000227 -0.000060 33O 1f-3 -0.002797 -0.001943 -0.002113 -0.006299 -0.002232 -0.003672 34O 1s 0.009065 -0.003706 -0.001405 -0.003817 0.006632 -0.001801 34O 2s 0.017785 -0.005369 -0.002025 -0.011190 0.014387 -0.004680 34O 3s 0.088506 -0.071646 -0.033336 0.059929 0.032770 0.007987 34O 4s -1.024287 0.745461 0.245708 -0.007978 -0.640634 0.068701 34O 5s -0.034051 -2.595139 -0.031812 -0.933356 0.210512 0.285924 34O 1pz -0.025592 0.015082 0.008895 -0.006662 0.024497 0.002098 34O 1px -0.019995 0.025181 -0.014528 0.054634 -0.104678 0.017702 34O 1py 0.019942 0.007931 0.027872 0.024847 -0.011189 -0.005469 34O 2pz -0.045340 -0.032863 0.008140 -0.003449 0.046971 0.015377 34O 2px -0.351864 0.091337 0.082687 -0.027133 -0.427834 0.073924 34O 2py 0.129480 0.052640 0.045413 0.068832 0.022566 -0.020357 34O 3pz -0.422746 0.451891 0.114852 -0.476971 0.530801 -0.077552 34O 3px -0.734168 -1.001850 -0.029327 -1.212302 1.164516 0.077904 34O 3py 0.586898 -0.571451 -0.504542 0.948248 -1.023081 0.378147 34O 1dz2 -0.003347 -0.002160 -0.000699 -0.001612 0.001045 0.000143 34O 1dxz 0.007011 0.003115 -0.002836 0.003626 -0.004995 -0.000752 34O 1dyz 0.001808 -0.006098 0.000446 -0.001057 0.001784 0.000680 34O 1dx2y2 0.002441 -0.000383 0.000840 -0.001918 0.004232 -0.001874 34O 1dxy -0.007079 -0.002203 0.000736 -0.009195 0.008631 -0.002631 34O 2dz2 0.029883 0.017239 -0.057054 0.051768 0.018368 0.006794 34O 2dxz 0.006024 0.011108 -0.041274 -0.033536 0.018089 0.001613 34O 2dyz 0.017253 -0.062382 0.026828 -0.042190 0.069733 -0.012710 34O 2dx2y2 -0.035616 0.010250 0.005795 -0.137273 0.045191 -0.022039 34O 2dxy 0.031459 -0.038459 -0.043913 0.073392 0.011962 0.005885 34O 1f0 -0.000903 -0.000524 -0.002338 0.000078 -0.001970 0.001149 34O 1f+1 0.000037 0.000422 -0.003667 0.009160 -0.003387 0.001326 34O 1f-1 -0.000302 0.000330 -0.000446 -0.002904 0.002003 0.001489 34O 1f+2 -0.000375 0.000384 0.002883 0.000552 0.001188 -0.001603 34O 1f-2 -0.002668 0.000335 0.000046 -0.005152 0.002641 0.000251 34O 1f+3 0.000636 -0.001236 -0.006353 0.009698 -0.002212 0.002758 34O 1f-3 -0.004210 -0.000265 0.000234 -0.010465 0.006597 -0.000726 35O 1s -0.001036 -0.000777 -0.008095 -0.006829 -0.001690 -0.007390 35O 2s -0.001848 -0.000728 -0.013142 -0.014799 -0.002888 -0.018149 35O 3s -0.019343 -0.026222 -0.139152 -0.036333 -0.024879 0.016624 35O 4s 0.165986 -0.005523 1.159639 0.645468 0.254308 0.540431 35O 5s 0.926803 3.014775 -0.670989 -0.214677 0.033143 -1.797565 35O 1pz 0.027981 -0.000575 0.038085 -0.026470 -0.002279 -0.037750 35O 1px 0.008640 0.069600 -0.008061 0.027219 0.018551 0.070160 35O 1py 0.009966 0.023516 -0.006907 0.019477 0.028715 0.022928 35O 2pz 0.095793 0.043297 0.069884 -0.018797 -0.000221 -0.049706 35O 2px 0.118842 0.302981 0.289352 0.267846 0.111785 0.216183 35O 2py 0.090887 0.156069 0.111798 0.143573 0.081494 0.074763 35O 3pz 0.176404 -1.255241 0.899449 -0.346186 -0.215127 -0.713278 35O 3px 0.321506 1.255691 1.195661 -0.239900 -0.057584 -1.721442 35O 3py 0.310776 -0.265659 1.185499 -0.497724 -0.074703 -1.219701 35O 1dz2 0.002026 0.002115 0.002939 0.002141 0.002074 0.002143 35O 1dxz -0.005674 0.004661 -0.006805 0.004163 0.001973 0.007838 35O 1dyz -0.003664 -0.003255 -0.001003 0.003271 0.001621 0.007440 35O 1dx2y2 0.003121 -0.005289 -0.001505 -0.001486 -0.000738 -0.002248 35O 1dxy -0.003985 -0.005417 -0.004290 0.000321 -0.001565 0.005357 35O 2dz2 -0.001407 -0.016731 -0.088359 0.040164 -0.004128 0.102162 35O 2dxz 0.008435 0.039409 0.056144 0.002670 -0.006787 -0.080439 35O 2dyz 0.001833 0.016896 0.030096 0.001264 0.046645 0.064894 35O 2dx2y2 0.033814 0.040272 0.055445 0.011913 0.005073 -0.052523 35O 2dxy -0.001050 0.059341 0.119925 -0.019359 -0.001219 -0.083198 35O 1f0 -0.000320 0.001454 -0.002561 0.002107 0.001369 0.004177 35O 1f+1 0.000134 0.000077 -0.007084 0.000826 0.001102 0.006863 35O 1f-1 -0.001996 -0.001854 -0.003536 -0.001267 -0.000107 0.003424 35O 1f+2 0.000878 -0.002646 0.005185 -0.003814 0.000215 -0.006866 35O 1f-2 0.000246 -0.000782 0.000771 -0.002436 0.000962 -0.002635 35O 1f+3 0.004710 -0.002499 -0.003216 0.001144 -0.000346 0.001086 35O 1f-3 -0.002664 -0.000994 -0.007880 0.001925 0.000504 0.009328 294 295 296 297 298 299 1.45370 1.45778 1.45966 1.46948 1.47535 1.49396 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000128 0.000514 -0.000035 -0.000628 -0.000316 0.000880 0Cu 2s 0.001066 -0.002212 -0.000061 0.000563 -0.000453 0.000987 0Cu 3s 0.000069 0.003206 -0.000579 -0.007496 -0.005000 0.013504 0Cu 4s -0.012348 0.019169 0.001706 0.006931 0.014234 -0.032624 0Cu 5s 0.267689 -0.311568 -0.025969 -0.129568 -0.233030 0.767258 0Cu 6s 0.188879 -0.123666 -0.028610 0.057366 0.173536 -0.332043 0Cu 1pz 0.001750 0.005504 0.000903 -0.002842 -0.001173 -0.001383 0Cu 1px 0.004287 -0.002389 0.000004 0.000816 -0.002046 -0.002370 0Cu 1py -0.002769 0.001940 0.001846 0.007418 -0.000113 -0.009892 0Cu 2pz -0.005569 -0.017529 -0.003900 0.009336 0.004181 0.005760 0Cu 2px -0.013323 0.007323 -0.000357 -0.001588 0.007208 0.005283 0Cu 2py 0.008921 -0.006291 -0.006270 -0.025326 0.000794 0.034514 0Cu 3pz 0.001472 0.006610 0.009376 -0.003981 -0.005480 -0.016148 0Cu 3px 0.000921 0.000913 0.002802 -0.010614 -0.008669 0.026610 0Cu 3py -0.003997 0.002404 0.005571 0.020797 -0.005346 -0.035597 0Cu 1dz2 -0.034206 -0.023887 -0.019509 0.014673 0.001283 0.003278 0Cu 1dxz 0.007655 0.034797 -0.017693 0.005575 -0.002124 -0.010930 0Cu 1dyz -0.029036 -0.028036 -0.072514 0.035445 -0.007611 0.022708 0Cu 1dx2y2 0.022714 -0.017509 -0.024806 -0.001970 -0.002671 0.020005 0Cu 1dxy -0.034339 0.009592 -0.023851 0.002206 -0.006910 0.028483 0Cu 2dz2 -0.016228 -0.001467 -0.018139 0.011744 -0.001527 -0.001298 0Cu 2dxz -0.009354 0.010073 0.000108 0.004645 -0.000274 -0.004379 0Cu 2dyz -0.024308 -0.011889 -0.043558 0.017301 -0.003756 0.003844 0Cu 2dx2y2 0.009539 -0.014348 -0.010038 0.000351 -0.001572 0.006980 0Cu 2dxy -0.006359 -0.010484 -0.018229 0.003979 -0.002889 0.006531 0Cu 3dz2 0.168384 0.033233 0.197701 -0.077399 -0.005155 0.018784 0Cu 3dxz 0.069243 -0.100743 0.003598 -0.037045 -0.002862 0.037850 0Cu 3dyz 0.259986 0.143584 0.483926 -0.137149 0.028379 -0.005407 0Cu 3dx2y2 -0.081917 0.138196 0.106690 0.014243 0.023354 -0.069469 0Cu 3dxy 0.078906 0.101341 0.199223 -0.014457 0.030113 -0.072500 0Cu 4pz 0.079262 0.076067 -0.018004 -0.096732 0.030403 0.160057 0Cu 4px 0.099799 -0.075627 -0.012129 0.125447 0.027563 -0.515017 0Cu 4py -0.119101 0.134493 0.012128 0.157605 0.093598 -0.124850 0Cu 4dz2 0.339711 0.185282 0.237265 -0.607678 0.081872 -0.056113 0Cu 4dxz -0.054310 -0.247989 -0.075755 -0.206729 -0.002645 0.614517 0Cu 4dyz 0.865701 0.694704 0.730492 -0.837638 0.174103 -0.928651 0Cu 4dx2y2 -0.040103 0.252249 0.091810 -0.199664 0.235969 -0.728669 0Cu 4dxy 0.244209 0.361076 0.293600 -0.132019 0.192960 -0.804823 0Cu 1f0 0.002408 -0.000336 -0.000338 0.000377 -0.000145 -0.000232 0Cu 1f+1 0.000377 -0.000419 -0.000768 -0.000140 0.000271 -0.000316 0Cu 1f-1 0.000891 -0.002971 0.002040 0.000439 -0.000687 -0.001203 0Cu 1f+2 0.002542 0.000593 -0.000799 0.000963 0.000341 -0.001152 0Cu 1f-2 0.000877 -0.002617 -0.002170 0.000056 -0.000254 -0.000686 0Cu 1f+3 -0.001076 -0.000044 0.000844 0.000893 0.000011 -0.000726 0Cu 1f-3 0.001329 -0.000319 0.000814 0.000482 0.000003 -0.000463 1Cu 1s 0.000090 -0.000544 -0.000014 -0.000594 -0.000237 0.000858 1Cu 2s -0.000902 0.002263 0.000094 0.000458 -0.000656 0.000991 1Cu 3s -0.000293 -0.003525 -0.000034 -0.007208 -0.004278 0.013201 1Cu 4s 0.011494 -0.019603 -0.001067 0.007809 0.015337 -0.032694 1Cu 5s -0.246855 0.335490 0.015833 -0.143872 -0.247787 0.767711 1Cu 6s -0.198351 0.111056 0.030132 0.046404 0.170974 -0.336639 1Cu 1pz 0.002255 0.005089 0.001246 0.002506 0.001287 0.001709 1Cu 1px 0.004322 -0.002496 -0.000055 -0.000527 0.002309 0.002116 1Cu 1py -0.002770 0.001189 0.001250 -0.007787 0.000187 0.010163 1Cu 2pz -0.007283 -0.016293 -0.005093 -0.008255 -0.004619 -0.006953 1Cu 2px -0.013461 0.007636 -0.000236 0.000622 -0.008094 -0.004430 1Cu 2py 0.008974 -0.003796 -0.004334 0.026710 -0.001048 -0.035567 1Cu 3pz 0.002544 0.007329 0.010602 0.003457 0.006237 0.017910 1Cu 3px 0.000923 0.001155 0.003524 0.011220 0.009322 -0.027151 1Cu 3py -0.004310 0.000906 0.005030 -0.022869 0.005599 0.037357 1Cu 1dz2 0.033463 0.024508 0.019361 0.010063 0.002697 0.001065 1Cu 1dxz -0.006822 -0.035215 0.018573 0.006312 -0.001967 -0.010863 1Cu 1dyz 0.028047 0.028160 0.071539 0.029511 -0.004930 0.019640 1Cu 1dx2y2 -0.022238 0.017411 0.024748 -0.004705 -0.002265 0.019042 1Cu 1dxy 0.034062 -0.010848 0.022628 0.000337 -0.005876 0.027003 1Cu 2dz2 0.014842 0.000686 0.016321 0.009027 -0.000613 -0.002639 1Cu 2dxz 0.009799 -0.009218 0.000516 0.004884 -0.000009 -0.004304 1Cu 2dyz 0.021178 0.009247 0.037457 0.012603 -0.001882 0.000890 1Cu 2dx2y2 -0.009408 0.013795 0.009068 -0.001423 -0.001425 0.005860 1Cu 2dxy 0.005025 0.009354 0.015658 0.001702 -0.002128 0.005031 1Cu 3dz2 -0.167000 -0.032411 -0.194492 -0.057542 -0.014109 0.026896 1Cu 3dxz -0.072121 0.099443 -0.009977 -0.039467 -0.005117 0.039385 1Cu 3dyz -0.253951 -0.134801 -0.468245 -0.107418 0.011775 0.005655 1Cu 3dx2y2 0.081592 -0.136936 -0.104322 0.029843 0.022719 -0.064527 1Cu 3dxy -0.077778 -0.093707 -0.190213 0.001981 0.024214 -0.067750 1Cu 4pz 0.101019 0.035353 -0.017917 0.093979 -0.030687 -0.164039 1Cu 4px 0.113294 -0.080001 -0.020637 -0.120019 -0.023738 0.509667 1Cu 4py -0.117986 0.107795 -0.019221 -0.158736 -0.092889 0.126210 1Cu 4dz2 -0.350406 -0.267743 -0.336659 -0.596078 0.060908 -0.046475 1Cu 4dxz 0.036482 0.303019 0.078762 -0.235544 -0.005740 0.601959 1Cu 4dyz -0.941836 -0.831298 -0.944521 -0.764515 0.137938 -0.910426 1Cu 4dx2y2 0.006378 -0.291740 -0.111927 -0.176745 0.247999 -0.737236 1Cu 4dxy -0.269784 -0.382431 -0.348412 -0.102945 0.186253 -0.805343 1Cu 1f0 0.002436 -0.000385 -0.000352 -0.000373 0.000145 0.000208 1Cu 1f+1 0.000392 -0.000324 -0.000725 0.000147 -0.000276 0.000293 1Cu 1f-1 0.000835 -0.002967 0.002110 -0.000456 0.000757 0.001300 1Cu 1f+2 0.002607 0.000403 -0.000928 -0.001035 -0.000323 0.001076 1Cu 1f-2 0.000954 -0.002645 -0.002050 0.000098 0.000200 0.000798 1Cu 1f+3 -0.001130 -0.000034 0.000780 -0.000860 0.000008 0.000769 1Cu 1f-3 0.001297 -0.000283 0.000778 -0.000481 0.000037 0.000427 2C 1s -0.000569 0.042425 -0.012687 0.002363 -0.020639 0.061080 2C 2s -0.001682 0.134680 -0.039973 0.006129 -0.063569 0.189571 2C 3s 0.013623 -1.294793 0.385366 -0.104574 0.674316 -1.916357 2C 4s -0.004440 3.071506 -0.891776 0.524266 -1.787644 4.683642 2C 5s 0.021882 -3.617797 1.578840 1.174271 1.176849 -5.301772 2C 1pz -0.068849 0.033336 -0.092349 -0.130976 -0.175025 0.199425 2C 1px 0.146464 0.027368 0.225095 -0.105396 -0.066671 0.065690 2C 1py 0.064165 0.043627 0.019511 0.285592 0.107152 0.090136 2C 2pz 0.165535 -0.184080 0.265176 0.434056 0.477511 -0.898948 2C 2px -0.295499 -0.110186 -0.466263 0.278151 0.185441 -0.239035 2C 2py -0.175787 -0.163275 0.033234 -0.751839 -0.314934 -0.429942 2C 3pz -0.157291 0.118774 -0.073307 0.183476 -0.167220 0.373945 2C 3px 0.275500 0.085313 0.448954 -0.052335 0.008838 0.127696 2C 3py 0.235191 0.139597 0.061061 0.396901 -0.194510 0.024362 2C 1dz2 0.005861 -0.013259 0.013995 0.008515 0.013613 -0.001833 2C 1dxz -0.013986 -0.007850 -0.011868 -0.000511 0.003743 -0.007351 2C 1dyz -0.000060 -0.008341 0.000777 -0.001751 -0.001140 -0.012493 2C 1dx2y2 -0.001347 0.008410 -0.006557 0.020248 0.012036 0.013634 2C 1dxy -0.004863 0.001312 -0.008184 0.010977 0.005837 -0.000041 2C 2dz2 -0.166417 -0.010665 -0.079517 -0.249331 -0.034833 -0.249058 2C 2dxz 0.142282 0.035692 0.302830 -0.312324 -0.122911 -0.079805 2C 2dyz -0.013424 -0.064892 -0.099450 0.204328 0.258993 -0.366339 2C 2dx2y2 -0.096183 -0.005012 -0.127019 0.086103 0.043919 0.097439 2C 2dxy 0.337859 0.025631 0.383007 0.159859 0.163951 -0.041357 2C 1f0 -0.012044 -0.000909 -0.025904 -0.008047 -0.015685 0.019183 2C 1f+1 0.018635 -0.014429 0.021052 0.007801 0.015750 -0.013549 2C 1f-1 -0.002381 -0.002860 0.002498 0.003760 -0.029751 0.032753 2C 1f+2 0.007525 0.008930 0.005384 -0.023855 -0.011534 0.000282 2C 1f-2 0.005956 0.031249 0.000202 0.002247 -0.039005 0.074868 2C 1f+3 -0.007654 -0.039611 0.007069 -0.010878 0.022185 -0.074195 2C 1f-3 -0.008325 0.028749 -0.023363 0.025335 -0.004107 0.057185 3C 1s 0.038653 -0.002674 -0.021791 -0.018949 -0.013573 -0.009148 3C 2s 0.123077 -0.008428 -0.068755 -0.057885 -0.042446 -0.029069 3C 3s -1.184933 0.061124 0.674480 0.632651 0.438094 0.325945 3C 4s 2.819853 -0.094969 -1.648887 -1.837563 -1.080289 -1.001137 3C 5s -3.789381 0.973973 1.879916 0.072719 1.222623 -0.166636 3C 1pz 0.064110 0.027910 0.085653 -0.217231 0.272167 0.090945 3C 1px -0.062510 -0.116811 -0.236017 0.001800 0.030681 -0.024816 3C 1py -0.041109 -0.037582 0.016414 -0.008504 0.235732 0.050747 3C 2pz -0.182567 0.006417 -0.181434 0.564968 -0.785173 -0.318613 3C 2px 0.132656 0.277852 0.508996 -0.004398 -0.077757 0.017765 3C 2py 0.167762 0.045890 -0.133255 0.072109 -0.647784 -0.076647 3C 3pz 0.128618 0.043466 0.168773 -0.455820 0.023374 -0.100115 3C 3px -0.131045 -0.249790 -0.461871 -0.136311 -0.007037 -0.159705 3C 3py -0.046721 -0.254191 0.053987 0.277056 0.072459 0.207120 3C 1dz2 -0.000642 -0.000317 -0.001902 0.008695 -0.023621 -0.005401 3C 1dxz -0.006419 0.004864 0.007616 0.008524 -0.017206 -0.002205 3C 1dyz 0.007670 0.006302 0.002680 -0.002440 -0.000549 0.003685 3C 1dx2y2 0.015494 -0.000868 0.002219 -0.009585 -0.004496 -0.000520 3C 1dxy 0.004662 -0.009836 -0.021057 0.001976 -0.002066 -0.003393 3C 2dz2 0.092239 0.116148 0.262985 -0.151071 0.032500 0.038830 3C 2dxz -0.116137 -0.172793 -0.309949 0.170435 -0.135775 -0.079006 3C 2dyz -0.038900 0.009934 -0.212907 0.093156 -0.403941 -0.128999 3C 2dx2y2 -0.102012 -0.210166 -0.218742 -0.206956 0.343225 0.093633 3C 2dxy 0.062181 0.118911 0.171472 -0.093585 -0.062321 0.003305 3C 1f0 0.007844 -0.015889 -0.019123 0.005560 0.018554 0.005015 3C 1f+1 0.041539 0.001287 -0.011291 -0.042560 0.012746 -0.000117 3C 1f-1 0.017879 -0.006714 -0.014488 -0.006737 -0.026210 -0.009878 3C 1f+2 -0.022044 -0.008775 0.012867 0.031771 0.031377 0.018104 3C 1f-2 0.015255 -0.000048 -0.000561 0.006777 -0.020946 -0.004906 3C 1f+3 -0.004507 -0.011522 -0.029586 -0.011188 -0.008796 -0.006986 3C 1f-3 0.013362 -0.005195 -0.029074 -0.004581 -0.016854 -0.010001 4C 1s 0.001725 0.043559 -0.014107 -0.002568 -0.001774 0.026709 4C 2s 0.005412 0.135245 -0.043373 -0.007949 -0.005987 0.083051 4C 3s -0.033397 -1.607262 0.470747 0.008456 0.156318 -1.029478 4C 4s -0.028627 4.697875 -1.327145 0.253825 -0.781231 3.617333 4C 5s 0.147000 1.863780 -0.354916 2.983178 -0.912287 3.176847 4C 1pz 0.054228 -0.065697 -0.069790 -0.277015 -0.160305 -0.021348 4C 1px 0.181174 -0.030233 0.142759 -0.200447 -0.116215 -0.011637 4C 1py -0.118561 0.061785 0.093052 0.487451 0.267535 0.097646 4C 2pz -0.074171 0.959374 -0.120970 0.502029 0.097574 0.408147 4C 2px -0.357281 0.194161 -0.135242 0.351259 0.279588 -0.032047 4C 2py 0.132476 0.523698 -0.246390 -0.721639 -0.514281 0.020449 4C 3pz 0.648019 0.768697 0.425502 2.229151 -1.275668 1.492870 4C 3px -0.704450 0.011582 -0.909972 0.378394 -0.322660 0.183471 4C 3py -0.371872 0.507014 0.109391 2.149666 -0.082133 1.216445 4C 1dz2 -0.000880 -0.004052 0.009388 -0.013085 -0.015743 -0.009644 4C 1dxz -0.008046 -0.016772 -0.000592 -0.008489 -0.005234 -0.009953 4C 1dyz 0.004953 0.003826 -0.001109 0.016982 0.007142 0.008552 4C 1dx2y2 -0.002052 0.029361 -0.004794 -0.011362 -0.012946 0.007152 4C 1dxy -0.010096 0.011360 -0.014930 0.003154 -0.003800 0.004880 4C 2dz2 -0.294620 -0.183512 -0.284803 -0.120760 0.010636 -0.078867 4C 2dxz 0.363367 -0.319123 0.616028 -0.257160 0.139412 -0.156717 4C 2dyz 0.039856 0.026420 -0.037556 0.042195 -0.000967 0.176696 4C 2dx2y2 0.007854 0.569405 -0.010283 0.232398 -0.241408 0.283596 4C 2dxy 0.259019 0.276967 0.355614 0.086902 -0.097700 0.197088 4C 1f0 0.003621 -0.031744 0.004623 -0.005845 0.007187 -0.012070 4C 1f+1 0.004628 -0.071158 0.016721 -0.003412 0.011797 -0.036799 4C 1f-1 0.002982 0.026656 -0.005679 -0.002688 -0.006013 0.031673 4C 1f+2 0.003661 0.043734 -0.014047 0.001367 -0.004878 0.026801 4C 1f-2 -0.004225 0.011472 -0.003947 0.001158 0.000646 0.008023 4C 1f+3 0.001396 0.016586 -0.010165 -0.005622 -0.007991 0.023057 4C 1f-3 -0.002114 -0.066836 0.015583 0.000745 0.007450 -0.042630 5C 1s 0.041674 -0.007853 -0.020237 -0.003987 -0.000823 0.000965 5C 2s 0.129270 -0.024047 -0.062660 -0.012746 -0.002976 0.002895 5C 3s -1.536633 0.277016 0.738471 0.290719 0.074090 -0.022549 5C 4s 4.490253 -0.787947 -2.198758 -1.367697 -0.318017 0.025082 5C 5s 1.623917 -0.666867 -1.151342 -2.996850 0.715680 -2.274974 5C 1pz 0.023906 0.148587 0.022173 -0.301254 0.518905 0.118049 5C 1px -0.046517 -0.064669 -0.171016 -0.024453 0.098989 -0.008714 5C 1py 0.022529 0.065288 -0.067518 -0.167483 0.349015 0.092207 5C 2pz 0.524874 -0.313074 -0.239299 0.356427 -0.912951 -0.340100 5C 2px 0.349062 0.136701 0.014132 -0.177066 -0.131924 0.207477 5C 2py -0.926613 0.019327 0.463475 0.479207 -0.474361 -0.015346 5C 3pz -0.015494 0.234244 -0.728705 -1.678584 0.945955 -0.960458 5C 3px 0.400465 0.952007 0.735705 -1.249305 0.234656 -0.565313 5C 3py -0.185334 0.036125 0.670703 2.578217 0.137171 2.009506 5C 1dz2 -0.019434 -0.005512 0.003706 -0.000824 0.021721 0.008330 5C 1dxz -0.011007 0.004659 0.017516 -0.002371 0.013895 0.003814 5C 1dyz -0.009326 0.008667 0.009016 0.010291 -0.013881 0.000555 5C 1dx2y2 0.025666 -0.003258 -0.003447 -0.008572 0.016736 0.009403 5C 1dxy 0.005395 -0.005840 -0.009292 0.001570 0.001715 0.001417 5C 2dz2 -0.251908 0.065437 0.348510 0.191898 0.076254 0.119316 5C 2dxz -0.409379 -0.133961 -0.092904 0.286027 0.123958 0.156323 5C 2dyz -0.228725 -0.060645 -0.178326 0.183158 0.009450 0.025013 5C 2dx2y2 0.376271 -0.254696 -0.553743 -0.322060 0.017208 -0.180552 5C 2dxy 0.357466 0.274260 0.487152 -0.225364 -0.044727 -0.082610 5C 1f0 -0.055298 0.010213 0.020520 0.008164 0.007447 0.011636 5C 1f+1 -0.052330 0.011782 0.027060 0.011720 0.008641 0.000495 5C 1f-1 -0.000047 -0.002174 0.001835 0.001884 0.004541 0.004626 5C 1f+2 -0.016009 0.001723 0.012112 0.005774 0.000745 0.002641 5C 1f-2 0.034813 -0.010432 -0.015075 -0.002664 -0.002080 -0.003588 5C 1f+3 -0.044157 0.005665 0.020275 0.017923 0.000493 -0.008130 5C 1f-3 0.061963 -0.007453 -0.028977 -0.017070 -0.005470 -0.004753 6C 1s -0.042007 0.007543 0.019285 -0.004457 -0.000801 0.001242 6C 2s -0.130404 0.022938 0.059418 -0.014183 -0.002916 0.003787 6C 3s 1.563977 -0.246840 -0.665388 0.305019 0.073591 -0.031412 6C 4s -4.610331 0.640860 1.881486 -1.399253 -0.315885 0.037860 6C 5s -1.881285 0.357227 0.608191 -3.023156 0.715499 -2.274687 6C 1pz 0.034665 0.165962 0.045668 0.293108 -0.516684 -0.129783 6C 1px -0.044318 -0.061242 -0.169803 0.032940 -0.100995 0.011311 6C 1py 0.023845 0.071232 -0.064766 0.166283 -0.348740 -0.097904 6C 2pz 0.521364 -0.329854 -0.245713 -0.341772 0.910139 0.357054 6C 2px 0.376912 0.148253 0.039106 0.168241 0.132321 -0.221839 6C 2py -0.959491 -0.008880 0.403276 -0.478634 0.473910 0.024548 6C 3pz 0.196205 0.478823 -0.277068 1.671746 -0.952713 0.954243 6C 3px 0.554585 1.112412 1.041000 1.167811 -0.215477 0.547370 6C 3py -0.521298 -0.347202 -0.037304 -2.560074 -0.137205 -2.018090 6C 1dz2 0.019560 0.005174 -0.003763 -0.001560 0.021913 0.007882 6C 1dxz 0.010814 -0.004195 -0.017194 -0.001144 0.013548 0.004273 6C 1dyz 0.009942 -0.008108 -0.007950 0.010792 -0.014038 0.000739 6C 1dx2y2 -0.026376 0.002476 0.001996 -0.008103 0.016539 0.009688 6C 1dxy -0.005824 0.006233 0.009400 0.001352 0.001981 0.001384 6C 2dz2 0.278408 -0.044135 -0.305559 0.203776 0.073922 0.119487 6C 2dxz 0.436269 0.161415 0.157271 0.265195 0.129145 0.148957 6C 2dyz 0.238662 0.075088 0.215556 0.169293 0.015486 0.023284 6C 2dx2y2 -0.425020 0.217105 0.481323 -0.344872 0.024891 -0.183447 6C 2dxy -0.378794 -0.282880 -0.529618 -0.191179 -0.058739 -0.076706 6C 1f0 -0.056294 0.009278 0.018436 -0.008232 -0.007894 -0.011524 6C 1f+1 -0.053883 0.010700 0.023654 -0.012560 -0.008230 -0.000631 6C 1f-1 0.000144 -0.002126 0.002065 -0.001976 -0.004450 -0.004575 6C 1f+2 -0.016441 0.001560 0.011667 -0.006279 -0.000495 -0.002504 6C 1f-2 0.035205 -0.009562 -0.012796 0.002965 0.001917 0.003725 6C 1f+3 -0.045868 0.003728 0.016817 -0.017785 -0.000722 0.008541 6C 1f-3 0.063354 -0.005821 -0.025010 0.017541 0.005391 0.004250 7C 1s -0.001432 -0.043244 0.014415 -0.001153 -0.001766 0.026591 7C 2s -0.004444 -0.134113 0.044520 -0.003548 -0.005969 0.082684 7C 3s 0.011322 1.574799 -0.512703 -0.044047 0.155361 -1.025321 7C 4s 0.122604 -4.546980 1.532176 0.399546 -0.771658 3.590218 7C 5s 0.139016 -1.565585 0.945282 3.036046 -0.899942 3.181725 7C 1pz 0.053604 -0.059842 -0.074289 0.280573 0.158190 0.018600 7C 1px 0.177944 -0.013322 0.146752 0.198121 0.122446 0.007932 7C 1py -0.124193 0.041726 0.083348 -0.491633 -0.266672 -0.093513 7C 2pz -0.090710 0.936098 -0.142759 -0.533628 -0.097553 -0.396506 7C 2px -0.345129 0.160529 -0.154657 -0.357179 -0.285044 0.025294 7C 2py 0.133334 0.542953 -0.253023 0.706999 0.512941 -0.026794 7C 3pz 0.333261 0.402850 -0.264370 -2.258284 1.283604 -1.510281 7C 3px -0.742753 -0.098383 -1.064248 -0.361470 0.278363 -0.177176 7C 3py -0.576191 0.219919 -0.364413 -2.157635 0.070957 -1.219318 7C 1dz2 0.001030 0.003084 -0.009324 -0.012992 -0.015842 -0.009484 7C 1dxz 0.007666 0.016620 0.000224 -0.009068 -0.005212 -0.010005 7C 1dyz -0.004821 -0.002904 0.001710 0.017573 0.007096 0.008576 7C 1dx2y2 0.002068 -0.029262 0.005227 -0.010106 -0.013030 0.007200 7C 1dxy 0.010437 -0.010984 0.015522 0.002269 -0.003388 0.004469 7C 2dz2 0.276049 0.191486 0.262690 -0.139278 0.020362 -0.083797 7C 2dxz -0.376715 0.259721 -0.672827 -0.246449 0.119843 -0.148827 7C 2dyz -0.037441 -0.014367 0.046068 0.043614 0.001104 0.177420 7C 2dx2y2 0.025521 -0.535708 0.082755 0.256551 -0.240100 0.284329 7C 2dxy -0.232114 -0.286156 -0.323821 0.110185 -0.114979 0.206885 7C 1f0 0.004361 -0.030388 0.006154 0.007476 -0.007037 0.012334 7C 1f+1 0.005867 -0.069291 0.019540 0.005172 -0.011971 0.036634 7C 1f-1 0.002762 0.027218 -0.005504 0.001297 0.006011 -0.031637 7C 1f+2 0.002396 0.042446 -0.016059 -0.002735 0.004735 -0.027112 7C 1f-2 -0.004222 0.011337 -0.004360 -0.001226 -0.000571 -0.008075 7C 1f+3 0.000884 0.017218 -0.010302 0.005946 0.008036 -0.022853 7C 1f-3 -0.001514 -0.064451 0.018139 0.001996 -0.007222 0.042427 8C 1s -0.039661 0.001793 0.019963 -0.019148 -0.013588 -0.009562 8C 2s -0.126276 0.005703 0.063026 -0.058512 -0.042490 -0.030294 8C 3s 1.224008 -0.029688 -0.609255 0.636806 0.438402 0.340595 8C 4s -2.956654 -0.013666 1.426948 -1.840878 -1.080618 -1.042865 8C 5s 3.642562 -1.155930 -2.202595 0.140942 1.219182 -0.122956 8C 1pz 0.072344 0.038261 0.102765 0.203643 -0.267443 -0.096285 8C 1px -0.058856 -0.114669 -0.236934 0.019523 -0.035839 0.034720 8C 1py -0.042876 -0.039610 0.010449 0.010103 -0.234948 -0.054540 8C 2pz -0.187274 -0.013883 -0.205812 -0.532635 0.772259 0.334088 8C 2px 0.131770 0.275420 0.518251 -0.049237 0.088086 -0.044797 8C 2py 0.156068 0.045919 -0.130811 -0.070430 0.644621 0.088671 8C 3pz 0.172063 0.092720 0.255697 0.433544 -0.014070 0.094429 8C 3px -0.103218 -0.226846 -0.415303 0.167156 -0.003344 0.175824 8C 3py -0.101495 -0.313941 -0.065866 -0.262195 -0.072125 -0.205316 8C 1dz2 0.001313 0.000977 0.003307 0.008677 -0.023775 -0.005695 8C 1dxz 0.007099 -0.004208 -0.006453 0.008761 -0.017093 -0.002167 8C 1dyz -0.008166 -0.006661 -0.003679 -0.001797 -0.000660 0.003601 8C 1dx2y2 -0.015930 0.000430 -0.003235 -0.009227 -0.004709 -0.000177 8C 1dxy -0.004974 0.009654 0.021143 0.000677 -0.001501 -0.003720 8C 2dz2 -0.095301 -0.120968 -0.274180 -0.124117 0.019042 0.043248 8C 2dxz 0.118853 0.181068 0.326608 0.138393 -0.119270 -0.088477 8C 2dyz 0.038625 -0.011765 0.208699 0.083386 -0.400191 -0.141201 8C 2dx2y2 0.098900 0.198009 0.212196 -0.225125 0.348608 0.087795 8C 2dxy -0.063406 -0.123652 -0.184420 -0.084084 -0.059332 0.006699 8C 1f0 0.008218 -0.015908 -0.019973 -0.002921 -0.019001 -0.005062 8C 1f+1 0.042748 0.003529 -0.007132 0.040957 -0.012275 0.000002 8C 1f-1 0.019154 -0.006032 -0.013101 0.007548 0.026465 0.011037 8C 1f+2 -0.024624 -0.010442 0.010041 -0.031697 -0.031549 -0.019542 8C 1f-2 0.014422 0.000109 0.000753 -0.007522 0.020226 0.004398 8C 1f+3 -0.004390 -0.010798 -0.028827 0.012849 0.007334 0.008023 8C 1f-3 0.014244 -0.004480 -0.028007 0.006029 0.016461 0.010662 9C 1s 0.001336 -0.042161 0.014062 0.003785 -0.020399 0.060535 9C 2s 0.004025 -0.133895 0.044177 0.010628 -0.062845 0.187890 9C 3s -0.041889 1.286609 -0.436031 -0.147423 0.665949 -1.898168 9C 4s 0.106492 -3.031665 1.080582 0.625475 -1.763027 4.637792 9C 5s 0.068362 3.856717 -1.291642 1.051406 1.146704 -5.245491 9C 1pz -0.075086 0.032363 -0.105737 0.138496 0.169697 -0.191054 9C 1px 0.138574 0.040473 0.221925 0.090223 0.077966 -0.083206 9C 1py 0.062089 0.034828 0.017006 -0.294222 -0.106445 -0.092408 9C 2pz 0.178065 -0.182897 0.289547 -0.452398 -0.463937 0.874767 9C 2px -0.277391 -0.134641 -0.452123 -0.236185 -0.215579 0.290719 9C 2py -0.180589 -0.140452 0.020759 0.778248 0.312178 0.435018 9C 3pz -0.202949 0.052954 -0.183046 -0.179564 0.161669 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1.996810 0.163399 -0.590554 2.323590 -0.137432 0.306334 34O 1pz 0.011489 0.034489 0.034342 -0.000413 0.000669 0.020079 34O 1px -0.052001 -0.010653 -0.032766 0.013922 -0.007793 -0.001139 34O 1py -0.020876 -0.025659 -0.058769 -0.027660 -0.002589 -0.020745 34O 2pz 0.006783 0.065865 0.033460 0.030112 -0.020962 0.022814 34O 2px 0.372542 -0.135000 -0.395300 0.163808 0.009570 0.013707 34O 2py -0.115251 -0.001501 0.017502 -0.054442 -0.044533 -0.045061 34O 3pz 0.036157 0.033558 0.306962 0.020715 -0.006224 -0.124646 34O 3px 1.343901 0.408421 0.311134 1.088374 -0.097986 0.295603 34O 3py -0.381421 -0.230184 -0.484780 -0.043918 0.070768 0.074761 34O 1dz2 0.001199 0.002523 -0.000607 0.002456 0.000342 0.000110 34O 1dxz -0.000290 -0.002947 -0.001610 -0.003544 0.002289 0.001284 34O 1dyz -0.000776 -0.000282 -0.000865 0.001650 -0.000209 -0.001358 34O 1dx2y2 -0.001628 0.000536 0.002066 -0.002718 0.002058 -0.000751 34O 1dxy 0.001562 0.001035 0.004374 0.002183 0.002190 -0.000336 34O 2dz2 -0.041021 -0.069544 0.012088 -0.040209 -0.026795 0.041573 34O 2dxz 0.042298 0.022708 0.038512 0.017969 -0.013983 -0.008840 34O 2dyz 0.134523 0.015286 -0.063243 0.033929 0.031316 0.019143 34O 2dx2y2 0.136587 -0.044563 -0.052462 0.052538 -0.018208 -0.034859 34O 2dxy -0.069382 0.012648 0.019253 -0.044573 -0.010997 -0.007212 34O 1f0 0.001349 -0.001695 -0.002883 -0.002387 0.006299 0.001583 34O 1f+1 -0.012359 0.000000 0.001338 -0.004069 0.002227 0.002701 34O 1f-1 0.002575 -0.001028 0.001925 0.000410 0.000719 -0.000213 34O 1f+2 0.000523 0.002383 0.001861 0.004454 -0.007727 -0.001173 34O 1f-2 0.004315 -0.000925 -0.000213 0.000707 0.003874 0.000041 34O 1f+3 -0.016033 -0.000044 0.005502 -0.006336 0.003510 0.002794 34O 1f-3 0.010203 0.001440 0.000814 0.001100 0.006872 0.000765 35O 1s -0.005173 0.000186 -0.008871 -0.001680 0.000578 -0.001821 35O 2s -0.013264 0.001938 -0.022536 -0.003784 0.001772 -0.004878 35O 3s 0.021623 -0.071620 0.043974 0.001968 -0.013701 0.035167 35O 4s 0.226146 0.334991 0.330067 0.116580 0.029860 -0.039285 35O 5s -0.266229 2.200160 -1.034385 -1.760592 0.738487 -2.024041 35O 1pz -0.030481 -0.031033 -0.057795 -0.016165 0.016096 -0.002896 35O 1px 0.034016 -0.029519 0.062793 -0.009110 0.009744 0.011295 35O 1py -0.015200 -0.025629 0.011867 -0.026804 -0.006577 0.005817 35O 2pz -0.014138 0.040256 -0.058612 -0.010019 0.053463 -0.032966 35O 2px 0.138380 0.430710 0.082932 -0.051048 0.089180 -0.222142 35O 2py 0.006593 0.210752 0.032186 -0.092596 0.031666 -0.111377 35O 3pz -0.419924 0.096615 -0.470451 0.002761 -0.231182 0.138534 35O 3px -0.603017 0.699582 -0.836843 -0.702775 0.142259 -0.891171 35O 3py -0.399530 0.326452 -0.687156 -0.340642 0.058928 -0.265388 35O 1dz2 0.000947 0.000535 -0.000290 -0.001990 -0.000782 -0.001549 35O 1dxz 0.002329 0.000598 0.003784 -0.000741 -0.001330 -0.002107 35O 1dyz -0.000566 -0.000045 0.000812 0.000457 -0.000605 -0.000472 35O 1dx2y2 -0.000295 -0.000213 -0.000314 -0.002016 -0.001846 0.001370 35O 1dxy 0.003028 -0.001626 -0.000368 0.005053 0.000143 0.000672 35O 2dz2 -0.054739 -0.130417 0.056669 0.054639 0.041553 0.109418 35O 2dxz -0.033370 0.105342 -0.038845 -0.003618 0.031163 -0.074557 35O 2dyz 0.043209 -0.095943 0.037014 -0.032964 -0.036414 0.066266 35O 2dx2y2 -0.027113 0.063572 0.025288 -0.000014 0.019489 0.002907 35O 2dxy -0.069436 0.066211 -0.034848 0.008652 0.022671 -0.060039 35O 1f0 0.002124 -0.002723 0.002465 -0.002269 -0.002978 0.001028 35O 1f+1 0.002392 -0.013575 0.005144 0.001457 -0.000988 0.006814 35O 1f-1 0.001831 -0.006938 0.002635 0.004470 0.001111 0.002706 35O 1f+2 -0.000574 0.003797 -0.005716 0.002944 0.003234 -0.002383 35O 1f-2 -0.000618 -0.000701 -0.002693 0.002041 0.001540 0.000888 35O 1f+3 -0.002829 -0.004217 0.000798 -0.010178 -0.006082 0.001342 35O 1f-3 0.003675 -0.014529 0.008574 0.004594 0.001763 0.007257 300 301 302 303 304 305 1.49476 1.50669 1.51089 1.51271 1.51498 1.51848 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000719 -0.000426 0.000518 -0.000124 0.000152 -0.000018 0Cu 2s 0.001294 -0.000069 -0.001473 -0.000003 -0.000354 -0.000249 0Cu 3s 0.011847 -0.005848 0.004500 -0.001673 0.001455 -0.000661 0Cu 4s -0.033142 0.011257 0.008544 0.002945 0.001362 0.003462 0Cu 5s 0.787676 -0.115004 -0.223642 -0.021873 -0.022371 -0.086010 0Cu 6s -0.355676 0.092263 0.100359 0.076533 -0.006645 0.067604 0Cu 1pz 0.001497 0.003160 0.004366 -0.010397 0.031964 0.005173 0Cu 1px -0.000458 0.003261 0.002036 -0.002061 0.009654 -0.003415 0Cu 1py -0.008033 -0.008911 -0.019942 -0.002548 -0.001712 0.026005 0Cu 2pz -0.004113 -0.010962 -0.016317 0.037411 -0.112964 -0.017660 0Cu 2px -0.001036 -0.011859 -0.007927 0.007534 -0.034150 0.012273 0Cu 2py 0.027895 0.031391 0.070356 0.008562 0.004870 -0.091985 0Cu 3pz -0.008113 0.010140 0.028450 -0.050279 0.131769 0.014536 0Cu 3px 0.029782 0.015217 0.015738 -0.011904 0.040271 -0.016611 0Cu 3py -0.026999 -0.038587 -0.081563 -0.004399 0.006198 0.107947 0Cu 1dz2 -0.017932 0.005946 0.008541 -0.011103 -0.016807 -0.001741 0Cu 1dxz -0.013036 0.005548 -0.003830 0.017903 0.020869 0.008139 0Cu 1dyz -0.018485 0.001909 0.044900 0.004214 -0.005610 0.020425 0Cu 1dx2y2 0.005672 -0.019408 0.011442 0.000831 0.010483 -0.004834 0Cu 1dxy 0.011755 -0.002132 0.000032 0.004416 -0.006500 0.031623 0Cu 2dz2 -0.002869 0.007218 0.007547 0.002778 -0.003177 0.003231 0Cu 2dxz -0.005705 0.005425 -0.004990 -0.001643 0.000403 -0.000343 0Cu 2dyz 0.003368 0.004404 0.029664 0.002101 -0.008133 0.018835 0Cu 2dx2y2 0.003239 -0.013164 0.004436 -0.004426 0.001707 0.001319 0Cu 2dxy 0.005157 -0.009148 0.010413 0.002299 -0.004873 0.007364 0Cu 3dz2 0.040218 -0.060535 -0.046732 -0.012233 0.059469 -0.003365 0Cu 3dxz 0.058345 -0.052676 0.033281 -0.004516 -0.057822 -0.026564 0Cu 3dyz -0.023540 -0.039810 -0.208388 -0.024229 0.038186 -0.108414 0Cu 3dx2y2 -0.028763 0.122060 -0.051466 0.032150 -0.040817 0.007615 0Cu 3dxy -0.069471 0.080018 -0.031736 -0.016418 0.038548 -0.106778 0Cu 4pz 0.228601 0.120144 -0.166338 0.034747 -0.064465 0.038982 0Cu 4px -0.469980 0.021195 -0.031397 0.039892 -0.022352 0.039511 0Cu 4py -0.155144 0.113860 0.059482 -0.175159 -0.152317 -0.065224 0Cu 4dz2 0.387301 -0.181390 -0.371170 0.555425 0.205580 -0.099496 0Cu 4dxz 0.374719 -0.156916 0.025133 -0.731011 -0.218031 -0.046765 0Cu 4dyz 0.722415 0.165378 -1.268486 0.394678 0.276995 -0.700731 0Cu 4dx2y2 -0.680239 0.502261 0.020738 -0.093037 -0.069768 0.107923 0Cu 4dxy -0.242882 -0.477342 -0.300411 0.033518 0.090930 -0.470643 0Cu 1f0 0.000308 -0.002894 -0.002320 0.001926 -0.003607 0.003466 0Cu 1f+1 -0.000897 -0.000793 -0.001862 0.000813 -0.001689 -0.000761 0Cu 1f-1 -0.000198 -0.002849 -0.000460 -0.003295 0.005568 0.005560 0Cu 1f+2 -0.000412 -0.001673 -0.002492 0.003035 -0.004970 0.002816 0Cu 1f-2 -0.001514 -0.002532 -0.004852 0.000173 0.001900 0.001371 0Cu 1f+3 -0.000514 0.000722 0.000862 -0.001823 0.002004 -0.000342 0Cu 1f-3 0.000311 -0.000181 0.002260 0.000474 -0.000892 -0.000591 1Cu 1s 0.000746 0.000386 0.000454 0.000084 0.000108 -0.000109 1Cu 2s 0.001164 0.000074 -0.001240 0.000143 -0.000394 -0.000051 1Cu 3s 0.011996 0.005302 0.004032 0.001365 0.000791 -0.001557 1Cu 4s -0.032478 -0.010824 0.006797 -0.004035 0.002970 0.002728 1Cu 5s 0.784246 0.115094 -0.201271 0.055445 -0.040068 -0.075650 1Cu 6s -0.356122 -0.093945 0.106622 -0.095219 0.015795 0.061982 1Cu 1pz -0.001341 0.001105 -0.004653 -0.016964 -0.032236 -0.005553 1Cu 1px 0.000390 0.002446 -0.002441 -0.004690 -0.010425 0.003795 1Cu 1py 0.008249 -0.009814 0.021232 -0.001341 0.003393 -0.029077 1Cu 2pz 0.003566 -0.003650 0.017382 0.060933 0.114259 0.019120 1Cu 2px 0.001267 -0.009093 0.009373 0.016858 0.037016 -0.013700 1Cu 2py -0.028754 0.034841 -0.075236 0.004566 -0.010885 0.103340 1Cu 3pz 0.008796 0.001026 -0.030116 -0.080385 -0.135099 -0.016966 1Cu 3px -0.029937 0.013045 -0.017419 -0.023069 -0.044210 0.018980 1Cu 3py 0.028543 -0.045033 0.089319 -0.002479 0.000973 -0.124607 1Cu 1dz2 -0.016952 -0.006802 0.004835 0.008148 -0.018175 -0.003407 1Cu 1dxz -0.013215 -0.003668 -0.003440 -0.013077 0.025217 0.007119 1Cu 1dyz -0.015233 -0.003021 0.040940 -0.003336 -0.003494 0.018553 1Cu 1dx2y2 0.006371 0.019314 0.010676 0.001394 0.009885 -0.006896 1Cu 1dxy 0.013186 0.001383 -0.001952 -0.006031 -0.004464 0.030404 1Cu 2dz2 -0.001948 -0.007217 0.004789 -0.002814 -0.000984 0.002026 1Cu 2dxz -0.005738 -0.004916 -0.005265 0.002053 -0.000373 -0.000978 1Cu 2dyz 0.005700 -0.005570 0.024793 -0.002547 -0.006170 0.016696 1Cu 2dx2y2 0.003460 0.012602 0.003471 0.004261 -0.000058 0.000429 1Cu 2dxy 0.005935 0.008367 0.009607 -0.002699 -0.003684 0.004977 1Cu 3dz2 0.035047 0.063785 -0.028916 0.018797 0.046938 0.003924 1Cu 3dxz 0.059938 0.046005 0.036676 -0.008106 -0.058833 -0.020716 1Cu 3dyz -0.039549 0.048147 -0.187038 0.023601 0.025291 -0.102764 1Cu 3dx2y2 -0.032153 -0.120527 -0.047516 -0.036712 -0.026674 0.014798 1Cu 3dxy -0.077357 -0.073643 -0.029940 0.024362 0.031190 -0.095309 1Cu 4pz -0.230003 0.132245 0.175386 0.072239 0.064832 -0.043918 1Cu 4px 0.468774 0.013281 0.030033 0.054660 0.016322 -0.047160 1Cu 4py 0.155322 0.142744 -0.060923 -0.139257 0.175615 0.075058 1Cu 4dz2 0.380292 0.189839 -0.331487 -0.502725 0.317209 -0.111935 1Cu 4dxz 0.373719 0.143673 -0.003809 0.688179 -0.383025 -0.026882 1Cu 4dyz 0.691843 -0.136212 -1.237475 -0.374936 0.353257 -0.694641 1Cu 4dx2y2 -0.681499 -0.502210 -0.006459 0.045847 -0.072064 0.111167 1Cu 4dxy -0.252426 0.487916 -0.266734 -0.018008 0.072964 -0.480381 1Cu 1f0 -0.000301 -0.002853 0.002519 0.002876 0.003737 -0.003851 1Cu 1f+1 0.000859 -0.000797 0.001860 0.001159 0.001656 0.000720 1Cu 1f-1 0.000292 -0.003475 0.000536 -0.004488 -0.005002 -0.006204 1Cu 1f+2 0.000415 -0.001461 0.002611 0.004299 0.004984 -0.003125 1Cu 1f-2 0.001480 -0.002976 0.005112 -0.000022 -0.001726 -0.001730 1Cu 1f+3 0.000538 0.000631 -0.000888 -0.002391 -0.001887 0.000466 1Cu 1f-3 -0.000290 -0.000101 -0.002383 0.000549 0.000765 0.000717 2C 1s -0.003142 -0.034003 -0.006561 -0.032166 0.004299 0.002110 2C 2s -0.011234 -0.104225 -0.021654 -0.099223 0.013688 0.005784 2C 3s 0.100199 1.176935 0.091439 1.110804 -0.117309 -0.143575 2C 4s -0.197418 -3.205993 0.583919 -2.943139 0.083340 0.865913 2C 5s 0.360418 3.449456 4.740872 3.857364 -1.740313 2.488179 2C 1pz -0.048567 -0.243511 0.062977 -0.111572 0.075118 0.056038 2C 1px -0.033984 -0.120772 -0.087979 -0.054884 -0.236813 0.015584 2C 1py 0.163595 0.016862 -0.004705 -0.123272 -0.028502 0.003936 2C 2pz 0.122853 0.713719 0.177718 0.262153 -0.321739 0.093152 2C 2px 0.083719 0.330445 0.350226 0.109285 0.680382 -0.143377 2C 2py -0.450992 -0.108611 0.464928 0.346101 -0.039364 0.229253 2C 3pz 0.010023 -0.152194 0.897792 0.108335 -0.158587 0.587808 2C 3px -0.025949 -0.135220 -0.086297 -0.026469 -0.300817 0.073067 2C 3py 0.117263 0.047867 0.804010 0.129250 -0.347076 0.517118 2C 1dz2 0.008362 -0.000970 0.006445 0.001358 -0.000539 -0.003302 2C 1dxz -0.001594 -0.001491 -0.003896 0.004397 0.000338 0.007254 2C 1dyz -0.004828 0.012227 -0.001024 0.002983 0.000058 -0.000474 2C 1dx2y2 0.010395 0.004007 0.003448 -0.002158 0.004183 0.004670 2C 1dxy 0.003712 0.007747 -0.001483 0.000204 -0.001261 0.000563 2C 2dz2 -0.148498 0.122799 0.063918 0.161992 -0.010136 0.115927 2C 2dxz -0.139323 -0.072905 0.168347 0.089092 -0.193094 0.005168 2C 2dyz 0.060499 0.349187 -0.052723 0.121408 0.136984 -0.121293 2C 2dx2y2 0.038263 0.018764 -0.071247 -0.067924 0.182192 -0.069561 2C 2dxy 0.106217 0.089336 -0.155466 -0.056389 -0.266589 -0.162041 2C 1f0 -0.003476 -0.029747 0.009788 -0.007561 0.021831 0.007074 2C 1f+1 0.007579 0.003941 -0.020556 -0.002994 -0.011038 -0.012768 2C 1f-1 0.001861 -0.059466 0.027004 -0.049082 -0.010155 0.023616 2C 1f+2 -0.010896 -0.004176 0.007434 0.022287 -0.021682 0.001659 2C 1f-2 -0.001883 -0.072312 0.017136 -0.053785 -0.005851 0.017362 2C 1f+3 -0.005738 0.047636 0.009274 0.039806 -0.003847 -0.012162 2C 1f-3 0.008137 -0.022336 -0.014509 -0.040022 0.011933 -0.013282 3C 1s 0.057908 0.034959 -0.012184 -0.033602 -0.000221 -0.004086 3C 2s 0.180418 0.107781 -0.035928 -0.102728 -0.001167 -0.011696 3C 3s -1.781020 -1.190813 0.492533 1.157852 -0.034775 0.206079 3C 4s 4.092248 3.110839 -1.953471 -3.123140 0.347853 -1.018714 3C 5s -6.192317 -3.715626 -2.652137 3.951727 1.185635 -2.153152 3C 1pz 0.032902 0.168539 -0.007775 0.061326 -0.026849 -0.121344 3C 1px -0.018446 0.013350 -0.179371 -0.041924 0.059471 0.180021 3C 1py -0.222583 -0.126426 0.067132 0.266385 -0.026841 0.080009 3C 2pz -0.339342 -0.520716 -0.277000 -0.216165 0.260949 0.143875 3C 2px -0.139055 -0.064639 0.319519 0.112680 -0.240709 -0.652089 3C 2py 1.032100 0.338408 0.015462 -0.793663 -0.040453 -0.038800 3C 3pz -0.204154 0.020228 -0.603144 0.178329 0.134147 -0.624880 3C 3px -0.176053 -0.118068 -0.636370 0.013793 0.229828 -0.064413 3C 3py -0.178424 0.000085 0.775894 0.052535 -0.274578 0.546400 3C 1dz2 -0.002943 0.000942 0.009955 -0.003265 -0.005252 -0.000545 3C 1dxz -0.005163 -0.002945 0.004366 -0.002990 -0.000780 0.001778 3C 1dyz 0.011341 0.002605 -0.001629 -0.012312 0.007247 -0.001044 3C 1dx2y2 0.009938 0.005903 0.000702 0.004078 0.001553 -0.000534 3C 1dxy 0.002384 0.000714 -0.004757 -0.002807 -0.009736 0.000776 3C 2dz2 0.086067 0.086239 0.049824 -0.051291 0.029691 -0.226311 3C 2dxz -0.163636 -0.165629 -0.175178 -0.027125 0.021835 0.203750 3C 2dyz 0.297392 0.064537 -0.263167 -0.347134 0.024053 -0.078218 3C 2dx2y2 0.148474 0.223827 -0.043989 -0.038915 -0.100547 0.196815 3C 2dxy 0.215826 0.130818 -0.015196 -0.132611 0.120317 -0.062711 3C 1f0 0.004639 -0.014986 0.024675 0.026782 -0.002848 0.025612 3C 1f+1 0.075673 0.062840 -0.009923 -0.039087 -0.009139 -0.009152 3C 1f-1 0.038864 0.014093 -0.018589 -0.044509 0.004810 -0.011703 3C 1f+2 -0.060792 -0.066311 0.042769 0.076488 -0.017299 0.034847 3C 1f-2 0.012650 -0.016782 -0.004748 -0.003501 0.002991 0.000534 3C 1f+3 0.028394 0.036702 -0.032755 -0.045140 0.004612 0.014959 3C 1f-3 0.020295 0.005675 -0.024146 -0.011281 0.004903 0.000080 4C 1s -0.001604 0.003972 -0.015469 0.005400 0.003865 -0.007785 4C 2s -0.004976 0.013175 -0.047014 0.017176 0.011616 -0.023645 4C 3s -0.020928 -0.173560 0.191218 -0.199096 -0.019474 0.059988 4C 4s 0.275237 0.097966 0.136148 -0.104619 -0.061999 0.277164 4C 5s -0.284323 -0.441142 4.135340 -0.733424 -1.088694 2.706719 4C 1pz -0.117688 -0.200739 0.112934 0.154025 -0.089715 0.097817 4C 1px -0.054715 -0.158795 0.048756 0.078178 -0.017580 0.094048 4C 1py 0.179288 0.345698 -0.096975 -0.224150 0.112472 -0.118739 4C 2pz 0.256367 0.343705 0.076246 -0.284740 0.278738 0.345402 4C 2px -0.113740 0.214731 0.293722 -0.269119 -0.737577 -0.981939 4C 2py -0.376129 -0.445700 0.429404 0.240342 -0.394929 0.146038 4C 3pz -0.089838 -0.314267 5.955348 0.918950 -1.805323 3.914862 4C 3px -0.149453 0.060396 1.176451 0.122825 -0.636741 0.617323 4C 3py 0.277363 0.194875 3.798105 0.311654 -1.128575 2.432271 4C 1dz2 -0.011746 0.003883 0.013071 -0.003673 -0.000478 0.007263 4C 1dxz -0.007010 0.002843 0.003563 -0.003179 -0.011249 0.001413 4C 1dyz 0.008128 -0.002687 0.005539 0.001103 -0.009411 0.009557 4C 1dx2y2 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1dx2y2 0.014987 -0.001035 0.005120 -0.000231 -0.004121 0.004812 5C 1dxy 0.001443 -0.000877 0.010848 0.000011 -0.005576 -0.007606 5C 2dz2 -0.045577 0.020799 0.518681 -0.117650 0.092399 0.232390 5C 2dxz -0.004138 -0.025211 0.404684 -0.101129 -0.452386 0.441375 5C 2dyz -0.181673 0.059783 0.116169 0.003532 -0.307936 0.248703 5C 2dx2y2 -0.057008 -0.105537 -0.957147 -0.038781 -0.050007 -0.376471 5C 2dxy -0.030560 0.050261 -0.017363 0.046067 0.561884 -0.455042 5C 1f0 -0.038577 -0.004129 -0.005731 0.005424 -0.001187 0.018885 5C 1f+1 -0.042153 0.006420 0.025511 0.008497 -0.001617 -0.009489 5C 1f-1 0.000711 -0.008493 -0.002685 -0.006177 -0.006498 -0.003364 5C 1f+2 -0.021063 -0.006003 -0.002837 0.000274 0.007986 -0.011651 5C 1f-2 0.005099 -0.013969 -0.002583 0.011235 0.024033 -0.011047 5C 1f+3 -0.021273 0.010122 0.010454 -0.016039 0.021370 0.018213 5C 1f-3 0.024822 -0.008953 -0.013228 0.022677 0.010949 0.002540 6C 1s 0.029885 0.001106 0.010229 -0.006691 -0.003321 0.007761 6C 2s 0.092680 0.003995 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0.180393 -0.106906 -0.038850 0.103088 -0.009378 -0.013963 8C 3s -1.779915 1.174661 0.530942 -1.165052 0.066709 0.223810 8C 4s 4.087530 -3.033699 -2.072084 3.161962 0.040392 -1.048424 8C 5s -6.199729 3.827197 -2.601033 -3.876247 1.329737 -2.054592 8C 1pz -0.026497 0.167210 0.013789 0.057877 0.000672 0.089968 8C 1px 0.006026 0.007110 0.197606 -0.045063 -0.053930 -0.179152 8C 1py 0.220475 -0.124334 -0.073817 0.268230 -0.019598 -0.085315 8C 2pz 0.322633 -0.537809 0.264231 -0.225906 -0.156918 -0.046294 8C 2px 0.168835 -0.047543 -0.370667 0.145185 0.233647 0.649088 8C 2py -1.027540 0.347273 -0.006086 -0.792827 0.159357 0.062147 8C 3pz 0.218622 -0.005994 0.622729 0.163036 -0.147637 0.564946 8C 3px 0.152835 -0.138497 0.658705 -0.002295 -0.204156 0.055733 8C 3py 0.175259 0.028444 -0.786865 0.076338 0.201723 -0.556292 8C 1dz2 -0.003039 -0.001444 0.009262 0.002382 -0.006102 0.000100 8C 1dxz -0.005346 0.002703 0.004436 0.002581 -0.001963 0.001894 8C 1dyz 0.011107 -0.002202 -0.001993 0.013478 0.004014 -0.001104 8C 1dx2y2 0.009668 -0.005970 0.000552 -0.003824 0.002673 0.000757 8C 1dxy 0.003094 -0.001166 -0.005429 0.000761 -0.009987 0.000863 8C 2dz2 0.074066 -0.081421 0.053606 0.068652 0.026220 -0.212046 8C 2dxz -0.150572 0.168455 -0.184196 0.012524 0.005314 0.188441 8C 2dyz 0.301776 -0.059144 -0.275722 0.341928 -0.041693 -0.093969 8C 2dx2y2 0.155942 -0.230450 -0.064163 0.024294 -0.075354 0.223704 8C 2dxy 0.207879 -0.125241 -0.018662 0.157766 0.101606 -0.054828 8C 1f0 -0.007267 -0.012673 -0.024634 0.025188 -0.001903 -0.025058 8C 1f+1 -0.073922 0.062319 0.011335 -0.037596 0.009885 0.006757 8C 1f-1 -0.039697 0.013989 0.020117 -0.045649 0.001724 0.012788 8C 1f+2 0.061520 -0.064757 -0.046651 0.080228 0.008098 -0.034602 8C 1f-2 -0.010732 -0.018092 0.002887 -0.001987 -0.000531 0.000167 8C 1f+3 -0.028170 0.034902 0.034988 -0.043873 -0.000016 -0.015626 8C 1f-3 -0.021380 0.005167 0.025495 -0.011667 -0.002648 0.000906 9C 1s -0.002981 0.034775 -0.006909 0.033887 -0.004328 0.003595 9C 2s 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-0.003496 0.001027 0.000328 9C 1dx2y2 0.010039 -0.003487 0.002992 0.002925 0.003482 0.005707 9C 1dxy 0.004399 -0.008155 -0.003044 -0.000064 -0.001010 0.001169 9C 2dz2 -0.138102 -0.128513 0.079807 -0.160684 0.078334 0.088640 9C 2dxz -0.152465 0.058748 0.212161 -0.121511 -0.136229 -0.015610 9C 2dyz 0.053460 -0.336016 -0.071906 -0.110668 0.163733 -0.104430 9C 2dx2y2 0.029982 0.007293 -0.079244 0.096031 0.158491 -0.057184 9C 2dxy 0.102849 -0.121959 -0.164265 0.004248 -0.283781 -0.136036 9C 1f0 0.003475 -0.032533 -0.010780 -0.012684 -0.018812 -0.007146 9C 1f+1 -0.007344 0.004268 0.021663 -0.000472 0.012345 0.010023 9C 1f-1 -0.002608 -0.055529 -0.026686 -0.046345 0.024028 -0.022798 9C 1f+2 0.010672 0.002513 -0.009312 0.028988 0.011990 0.002274 9C 1f-2 0.002362 -0.073698 -0.018794 -0.055315 0.023063 -0.018489 9C 1f+3 0.006573 0.050429 -0.010447 0.043793 -0.010542 0.014615 9C 1f-3 -0.007806 -0.018038 0.018644 -0.037581 0.000553 0.011496 10H 1s 0.008119 -0.026762 0.009259 -0.019818 0.013482 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-0.226452 0.234184 30O 3pz 0.004914 0.010944 -0.251354 0.095507 0.232659 -0.283699 30O 3px -0.378521 -0.367867 0.891811 0.167220 -0.530487 0.792333 30O 3py -0.086441 0.057290 0.201741 -0.093452 -0.204455 0.442888 30O 1dz2 -0.001243 0.001861 0.001244 0.004630 -0.001755 -0.001064 30O 1dxz 0.000274 -0.002434 -0.000885 -0.002136 -0.001908 0.003396 30O 1dyz 0.002404 -0.001781 0.005947 0.000038 0.000488 0.002817 30O 1dx2y2 0.003553 0.001951 0.004664 0.000143 0.001971 0.001023 30O 1dxy -0.000653 -0.000558 -0.001825 -0.002730 0.006264 -0.003790 30O 2dz2 -0.085868 0.039002 0.000128 0.094958 0.095466 0.026371 30O 2dxz 0.037740 -0.008552 -0.032750 0.031629 0.267089 0.112623 30O 2dyz -0.023415 -0.003961 -0.034569 -0.061561 -0.029643 -0.084804 30O 2dx2y2 0.009252 0.041508 -0.053847 0.020138 0.058276 0.155316 30O 2dxy -0.113449 -0.006712 -0.090325 -0.022088 0.050267 0.178583 30O 1f0 -0.002973 0.002311 -0.003047 -0.001845 -0.005913 0.003063 30O 1f+1 -0.001914 -0.001468 0.000923 -0.005020 0.000012 -0.002189 30O 1f-1 0.000228 -0.003108 -0.001309 -0.004910 0.000195 0.001050 30O 1f+2 0.003662 0.002638 0.001877 0.002190 0.000552 0.002232 30O 1f-2 0.005075 0.000146 0.000263 0.002549 0.002786 -0.000410 30O 1f+3 -0.000938 0.001853 0.005983 0.002266 0.000044 0.000575 30O 1f-3 0.005777 -0.001107 0.001257 0.001260 0.001874 -0.004320 31O 1s -0.003139 0.003769 0.003973 0.000369 0.008073 -0.006273 31O 2s -0.008359 0.009574 0.009731 0.000540 0.019746 -0.016429 31O 3s 0.037992 -0.008794 -0.009068 0.001977 0.005688 0.014216 31O 4s -0.005363 -0.192993 -0.257931 -0.028676 -0.523282 0.288749 31O 5s -0.722535 0.240372 3.353883 0.197394 -1.385805 2.550548 31O 1pz 0.001707 0.016603 0.030974 -0.011483 0.050964 0.049697 31O 1px -0.019942 0.012155 -0.004550 0.001381 0.051867 -0.030803 31O 1py -0.021160 -0.011658 -0.078137 0.018373 0.002546 0.026004 31O 2pz -0.069417 -0.006233 0.091533 0.045900 -0.194151 0.201993 31O 2px 0.107824 0.054457 -0.003147 -0.023092 0.281697 -0.210074 31O 2py 0.057673 0.053920 -0.157046 0.023702 0.209765 -0.235161 31O 3pz -0.023226 -0.009073 0.262673 0.045521 -0.250114 0.285777 31O 3px 0.385165 -0.319943 -0.943537 0.249847 0.450568 -0.770169 31O 3py 0.109269 0.073199 -0.209263 -0.045069 0.222005 -0.446604 31O 1dz2 -0.001136 -0.001946 0.001352 -0.004758 -0.000876 -0.001134 31O 1dxz 0.000275 0.002345 -0.000626 0.001649 -0.002224 0.003236 31O 1dyz 0.002423 0.001612 0.005785 0.000192 0.000515 0.002808 31O 1dx2y2 0.003430 -0.001931 0.004440 0.000507 0.001932 0.000968 31O 1dxy -0.000503 0.000977 -0.002208 0.003871 0.005164 -0.003598 31O 2dz2 -0.083555 -0.029978 0.003631 -0.074610 0.106225 0.017718 31O 2dxz 0.039633 0.026945 -0.039200 0.019176 0.262662 0.101290 31O 2dyz -0.024560 0.004631 -0.032267 0.056160 -0.029617 -0.086638 31O 2dx2y2 0.012167 -0.035411 -0.053344 -0.012729 0.064375 0.137824 31O 2dxy -0.111006 0.011956 -0.094011 0.023194 0.048994 0.173022 31O 1f0 0.002999 0.002633 0.002942 -0.000559 0.005735 -0.003074 31O 1f+1 0.001963 -0.001495 -0.000751 -0.004916 0.001252 0.001855 31O 1f-1 -0.000230 -0.003117 0.001485 -0.004737 0.000781 -0.000952 31O 1f+2 -0.003623 0.002671 -0.001943 0.001921 -0.001110 -0.002065 31O 1f-2 -0.005199 -0.000028 -0.000221 0.001890 -0.003132 0.000611 31O 1f+3 0.001102 0.002060 -0.005898 0.002085 -0.000413 -0.000940 31O 1f-3 -0.005755 -0.001255 -0.001453 0.000640 -0.001983 0.004359 32O 1s 0.003636 0.002431 0.000124 0.000211 0.000472 -0.000005 32O 2s 0.009109 0.005993 -0.000117 0.000309 0.001486 0.000033 32O 3s -0.013736 -0.007849 0.010751 0.003951 -0.009649 -0.000156 32O 4s -0.200799 -0.159449 -0.059673 -0.039293 0.016268 0.011121 32O 5s 0.922490 0.729383 0.071171 0.149459 0.011333 -0.103562 32O 1pz -0.003519 -0.000963 0.000736 -0.011976 -0.002615 -0.004601 32O 1px 0.026479 -0.004942 -0.004215 -0.007474 0.004115 0.005728 32O 1py 0.031118 -0.019713 0.001562 0.003145 0.004151 0.001311 32O 2pz 0.000617 0.020251 0.010961 -0.053216 0.018099 0.006621 32O 2px -0.043024 -0.035800 0.005650 -0.022610 -0.004515 0.006914 32O 2py 0.035711 -0.007258 -0.018365 -0.005183 0.012773 0.002696 32O 3pz -0.073278 -0.053806 -0.060851 0.235532 -0.151987 -0.041264 32O 3px 0.269160 -0.024128 -0.054149 0.072683 -0.018427 0.012805 32O 3py -0.006748 0.442881 0.109061 0.086940 -0.030404 -0.116714 32O 1dz2 -0.000009 0.000892 -0.000481 -0.001258 0.000460 -0.001266 32O 1dxz -0.000582 0.000062 -0.000330 0.003074 -0.001419 -0.000454 32O 1dyz -0.000296 -0.001300 0.000272 0.001309 -0.000714 0.000748 32O 1dx2y2 0.000538 -0.000042 -0.000019 0.000960 0.000132 -0.000122 32O 1dxy 0.000637 0.002624 0.000381 0.000968 -0.000431 -0.000352 32O 2dz2 0.051883 0.103629 0.023773 -0.058583 0.027646 -0.014815 32O 2dxz 0.010161 0.056621 -0.020218 0.116937 -0.019139 -0.019623 32O 2dyz 0.002453 -0.001396 0.010462 0.020555 -0.001034 0.008128 32O 2dx2y2 0.080858 0.021738 0.022971 0.049634 0.002591 -0.007682 32O 2dxy -0.102388 -0.021907 -0.012036 0.006705 -0.035107 -0.013660 32O 1f0 0.000590 0.000392 -0.001623 -0.000200 0.000580 -0.000629 32O 1f+1 -0.000078 -0.000295 0.000823 -0.000092 -0.000532 0.000319 32O 1f-1 0.002169 0.001568 -0.000474 -0.001663 0.001362 -0.000186 32O 1f+2 0.000020 0.000176 0.001203 0.000438 -0.000452 0.000190 32O 1f-2 0.001960 0.000386 -0.001716 0.002972 -0.000210 -0.001162 32O 1f+3 -0.000141 0.000504 -0.000033 0.000078 -0.000351 -0.000439 32O 1f-3 -0.001173 -0.000299 0.000712 -0.001452 0.000007 0.000193 33O 1s 0.002163 -0.002356 -0.000914 -0.002470 0.006459 0.008137 33O 2s 0.005790 -0.005252 -0.001667 -0.006272 0.016545 0.020061 33O 3s -0.013160 -0.008283 -0.004665 0.004335 -0.013827 0.006465 33O 4s -0.000036 0.169194 0.133295 0.132747 -0.340249 -0.504944 33O 5s -0.816822 -0.039738 -3.281137 -0.112853 0.505548 -2.672978 33O 1pz 0.005193 -0.010698 -0.043777 -0.011675 0.079448 -0.013417 33O 1px 0.028302 -0.012928 0.038202 -0.013470 0.027903 0.032398 33O 1py 0.011612 -0.018081 -0.064014 -0.013601 -0.010162 0.048285 33O 2pz -0.037793 0.011269 -0.195527 0.079403 -0.059155 -0.339557 33O 2px 0.080760 -0.085269 0.062531 -0.061224 0.157952 0.350428 33O 2py 0.000781 0.024552 -0.095069 -0.012378 0.003107 -0.050633 33O 3pz -0.033051 0.002711 -0.554824 -0.171148 -0.209864 -0.588935 33O 3px 0.039311 0.148093 0.901703 0.262878 -0.067418 0.907698 33O 3py -0.042633 0.109286 0.166512 -0.038088 -0.076323 0.057931 33O 1dz2 0.000814 0.002159 0.005868 -0.002301 -0.004365 0.002450 33O 1dxz -0.000777 -0.001768 -0.003910 -0.001374 -0.000745 -0.006976 33O 1dyz 0.001961 -0.002714 0.005209 0.002176 -0.001669 -0.001990 33O 1dx2y2 -0.000050 -0.000098 -0.001683 0.001824 0.002336 0.001876 33O 1dxy -0.000715 0.003469 -0.002644 -0.002885 -0.002378 -0.000070 33O 2dz2 0.042031 0.064075 0.066028 -0.065475 0.096610 -0.066883 33O 2dxz 0.061312 0.024500 0.096261 0.003284 0.211987 0.015291 33O 2dyz -0.038314 -0.037198 -0.044074 -0.002216 0.063151 -0.011505 33O 2dx2y2 -0.011278 0.059934 0.107856 0.007193 0.094293 -0.220550 33O 2dxy -0.016526 0.033271 -0.096557 -0.030003 -0.099183 0.086812 33O 1f0 0.002591 -0.002637 -0.000520 0.002401 0.005373 0.000659 33O 1f+1 -0.001060 0.003342 0.003681 -0.003330 -0.000713 0.005451 33O 1f-1 -0.000837 0.001627 0.001155 0.001567 -0.003979 -0.002016 33O 1f+2 -0.001568 0.000378 0.002256 0.001103 -0.003137 -0.004139 33O 1f-2 0.002741 -0.004405 -0.000913 0.003015 -0.000020 -0.001782 33O 1f+3 -0.001351 0.001242 0.003129 0.000250 -0.003910 -0.003945 33O 1f-3 0.003400 -0.004073 0.000017 0.000966 -0.000458 -0.000326 34O 1s -0.004142 0.003143 -0.007110 -0.002972 -0.006363 0.003813 34O 2s -0.012033 0.007882 -0.019000 -0.007297 -0.015447 0.010029 34O 3s 0.064791 -0.006160 0.020146 -0.001326 -0.004816 -0.018289 34O 4s -0.019095 -0.158309 0.290694 0.186678 0.444301 -0.177496 34O 5s -1.162845 0.077222 3.919074 -0.084909 -0.479059 1.924841 34O 1pz -0.012932 0.011919 0.005717 -0.027608 -0.073719 -0.016988 34O 1px 0.024635 -0.006735 0.051226 -0.013003 -0.021117 0.028910 34O 1py 0.002076 -0.020016 0.024133 0.013777 0.024221 -0.075922 34O 2pz 0.017964 0.024103 0.029168 0.018559 -0.053127 0.027979 34O 2px -0.146856 -0.081059 0.467047 0.104020 0.223389 0.024857 34O 2py 0.010515 0.031665 -0.159043 0.014748 -0.003178 -0.083736 34O 3pz 0.137462 -0.047047 -0.316720 0.167277 0.043496 -0.192603 34O 3px -0.816189 0.364759 1.386270 0.128685 -0.037161 0.455654 34O 3py 0.127904 0.011558 -0.130936 -0.157007 0.027889 0.133027 34O 1dz2 -0.000582 0.000913 0.002868 0.000118 0.000014 0.000775 34O 1dxz -0.001028 -0.001651 -0.001227 -0.003907 0.005006 0.000829 34O 1dyz -0.001196 0.000492 -0.000961 -0.000013 -0.003864 0.002000 34O 1dx2y2 0.001690 -0.003196 -0.005306 -0.001013 -0.003394 0.002057 34O 1dxy 0.000806 -0.002093 0.004745 -0.003027 -0.001816 0.006657 34O 2dz2 0.011988 -0.035594 0.019253 -0.089942 -0.258335 -0.182148 34O 2dxz -0.064838 0.010768 -0.053149 -0.048822 0.040190 0.096917 34O 2dyz -0.108706 0.016851 -0.028339 0.068515 0.089604 -0.000865 34O 2dx2y2 -0.120277 -0.042279 0.156530 -0.039658 -0.017846 -0.139642 34O 2dxy 0.094761 -0.033104 -0.030438 0.001721 0.078386 0.064846 34O 1f0 -0.001211 -0.000378 -0.000982 -0.003934 0.001202 0.001160 34O 1f+1 0.007155 -0.000045 -0.002485 -0.003156 -0.005064 0.001401 34O 1f-1 -0.001146 -0.000548 -0.001361 -0.000927 0.000590 0.001056 34O 1f+2 0.000078 0.003581 -0.003061 0.002749 -0.004212 0.002474 34O 1f-2 -0.004001 -0.000694 -0.000048 -0.002416 -0.001405 0.003876 34O 1f+3 0.010112 -0.002116 -0.002837 -0.004352 -0.001914 0.004306 34O 1f-3 -0.004938 -0.002228 0.004285 -0.001638 0.000422 0.003120 35O 1s 0.002288 -0.001858 0.005515 -0.002117 -0.007622 -0.005745 35O 2s 0.007501 -0.004435 0.013821 -0.006456 -0.019714 -0.013729 35O 3s -0.044353 -0.003135 0.000786 0.022122 0.018055 -0.005275 35O 4s 0.114477 0.127509 -0.303295 0.035956 0.363201 0.414702 35O 5s -0.441705 -0.160114 -3.528173 0.155155 1.410860 -1.692965 35O 1pz 0.022908 -0.010903 -0.021741 -0.029007 -0.060458 -0.037885 35O 1px -0.013963 -0.005141 -0.068944 -0.005038 0.005835 -0.007685 35O 1py 0.011223 -0.012775 0.014502 -0.012437 0.031454 -0.071303 35O 2pz 0.020016 -0.036263 -0.145415 0.024183 0.044676 -0.077517 35O 2px -0.003565 0.012790 -0.376195 0.081978 0.272842 0.119620 35O 2py -0.002493 0.036198 -0.210682 0.007127 0.145370 0.009002 35O 3pz 0.009678 0.377759 0.239008 0.092686 0.078505 0.105643 35O 3px 0.216365 0.026041 -1.093853 -0.405390 0.691834 -0.384647 35O 3py 0.006039 0.275195 -0.252487 -0.119499 0.214881 0.036223 35O 1dz2 0.000403 0.000540 -0.002776 -0.001921 0.003439 0.002889 35O 1dxz -0.000802 0.001359 0.005987 -0.001978 -0.000547 0.003856 35O 1dyz 0.000569 0.000994 0.002537 0.000182 0.001627 0.004935 35O 1dx2y2 -0.002323 0.004038 0.003547 -0.000183 -0.001339 -0.002322 35O 1dxy 0.000421 -0.002704 0.002948 0.003926 -0.004203 0.001518 35O 2dz2 0.007537 0.032675 -0.144200 -0.079988 -0.248130 0.095048 35O 2dxz 0.057028 0.043309 0.015747 -0.053624 -0.009001 0.020846 35O 2dyz -0.008153 -0.016369 0.059891 -0.007358 0.093258 -0.138207 35O 2dx2y2 0.004281 0.085835 -0.072566 -0.018166 0.087038 0.081288 35O 2dxy 0.002316 -0.020377 -0.153979 -0.036060 -0.070151 0.141356 35O 1f0 -0.001276 0.000891 0.003265 -0.001277 -0.001190 0.002602 35O 1f+1 0.000052 -0.002719 -0.000030 -0.001056 -0.004290 -0.002024 35O 1f-1 -0.000395 -0.001645 -0.001764 0.003177 0.002152 0.000424 35O 1f+2 0.001298 -0.002470 -0.002625 0.001897 -0.002761 -0.003272 35O 1f-2 0.001379 -0.001134 -0.001783 0.002158 0.001705 -0.000279 35O 1f+3 -0.003640 0.005830 0.002026 -0.003373 -0.002516 -0.001302 35O 1f-3 0.000729 -0.004038 0.001255 -0.000745 -0.002240 -0.006513 306 307 308 309 310 311 1.52907 1.53759 1.54678 1.54937 1.55359 1.55588 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.003514 -0.000084 0.001899 -0.001670 -0.003021 -0.000775 0Cu 2s -0.005949 0.000134 -0.004016 0.002992 0.006056 0.000913 0Cu 3s 0.037324 -0.000910 0.018839 -0.017483 -0.030566 -0.008909 0Cu 4s 0.003970 0.000106 0.013063 -0.005057 -0.019423 0.004233 0Cu 5s -0.359335 0.016875 -0.147135 0.128152 0.373796 -0.057413 0Cu 6s 0.213843 0.032267 -0.082407 0.132516 0.146649 0.023391 0Cu 1pz 0.003949 0.000397 -0.011571 -0.004370 -0.000574 0.005416 0Cu 1px -0.013879 -0.000688 -0.007937 0.001086 0.011501 0.004097 0Cu 1py -0.016749 0.006469 -0.007399 0.017864 0.004736 0.005729 0Cu 2pz -0.011836 -0.002066 0.043319 0.014379 0.002393 -0.023338 0Cu 2px 0.044244 0.002557 0.028188 -0.002634 -0.038509 -0.014803 0Cu 2py 0.059965 -0.023754 0.025620 -0.065731 -0.016325 -0.020526 0Cu 3pz -0.007649 0.007798 -0.070591 -0.007378 -0.005787 0.072294 0Cu 3px -0.004908 -0.004012 -0.032864 -0.007997 0.025106 0.021417 0Cu 3py -0.078499 0.035260 -0.025372 0.097396 0.014293 0.026673 0Cu 1dz2 -0.015058 -0.021187 -0.000093 0.015069 -0.001284 -0.008648 0Cu 1dxz -0.017721 -0.013446 -0.015727 0.000774 -0.000912 0.018722 0Cu 1dyz -0.014060 0.016036 -0.004077 0.007313 0.000202 -0.001230 0Cu 1dx2y2 0.018331 -0.019446 0.003970 -0.004303 0.001020 -0.000104 0Cu 1dxy 0.022873 0.004048 0.003558 0.001111 -0.022072 -0.003017 0Cu 2dz2 -0.010804 -0.006098 -0.004693 0.008990 -0.000011 -0.000113 0Cu 2dxz -0.012306 -0.007853 -0.003628 0.000142 0.004534 0.005231 0Cu 2dyz -0.005768 0.016351 0.000794 0.001137 -0.000332 0.003083 0Cu 2dx2y2 0.014918 -0.007304 0.007361 -0.004062 -0.003319 -0.000666 0Cu 2dxy 0.003758 0.002984 -0.004026 -0.004632 -0.004121 -0.000353 0Cu 3dz2 0.098862 0.074771 0.030759 -0.090362 0.017762 0.002816 0Cu 3dxz 0.113390 0.074503 0.041394 0.006411 -0.020391 -0.047669 0Cu 3dyz 0.060594 -0.135166 0.001260 -0.037560 0.019157 -0.020985 0Cu 3dx2y2 -0.132906 0.077358 -0.052446 0.027669 0.008905 0.008149 0Cu 3dxy -0.092694 -0.027805 0.028027 0.020685 0.059747 0.003197 0Cu 4pz 0.249515 -0.040851 0.246020 -0.059488 0.068780 -0.864526 0Cu 4px -0.391771 0.007584 -0.018263 0.115389 0.187018 -0.149301 0Cu 4py 0.087628 -0.106022 -0.050815 -0.187858 0.166935 -0.027093 0Cu 4dz2 -0.035175 -0.121132 -0.440593 -0.083461 0.191849 0.271202 0Cu 4dxz 0.091684 0.001578 0.232843 0.139626 0.424586 -0.465470 0Cu 4dyz 0.287800 -0.099895 0.048866 -0.056317 0.065886 0.048711 0Cu 4dx2y2 -0.040114 0.050430 0.445008 0.087421 -0.447721 -0.065221 0Cu 4dxy -0.486198 -0.193948 0.077224 -0.388245 0.269686 0.103052 0Cu 1f0 -0.000129 0.000466 0.001910 0.002579 0.000233 -0.000764 0Cu 1f+1 -0.000983 0.000066 0.001205 0.000434 0.000109 0.001019 0Cu 1f-1 -0.002869 0.002747 -0.003509 0.003250 0.000041 0.005268 0Cu 1f+2 -0.002208 0.000956 0.002542 0.002070 0.000603 -0.003945 0Cu 1f-2 -0.001926 0.000348 -0.001211 0.003931 -0.000432 0.000060 0Cu 1f+3 -0.001660 -0.000586 -0.000982 -0.000404 0.000092 0.002490 0Cu 1f-3 -0.001271 -0.000336 0.000085 -0.001562 0.000563 0.000190 1Cu 1s 0.003617 0.000009 -0.001974 0.001431 0.003050 -0.000193 1Cu 2s -0.006119 -0.000014 0.004044 -0.002662 -0.005901 -0.000295 1Cu 3s 0.038430 0.000093 -0.019803 0.014809 0.031217 -0.003094 1Cu 4s 0.003909 -0.000082 -0.011880 0.005978 0.017276 0.008394 1Cu 5s -0.357328 -0.011309 0.136698 -0.132045 -0.341883 -0.116631 1Cu 6s 0.211632 -0.034466 0.082828 -0.132754 -0.158509 0.017382 1Cu 1pz -0.004061 0.000817 -0.009602 -0.003100 -0.000062 -0.005255 1Cu 1px 0.013907 -0.000640 -0.007359 0.000956 0.011532 -0.002083 1Cu 1py 0.017346 0.005054 -0.009059 0.014418 0.005998 -0.005208 1Cu 2pz 0.012256 -0.003526 0.036827 0.010448 -0.000105 0.022673 1Cu 2px -0.044355 0.002302 0.026162 -0.002381 -0.038785 0.007902 1Cu 2py -0.062295 -0.018790 0.031704 -0.053599 -0.020949 0.019127 1Cu 3pz 0.007034 0.009212 -0.067954 -0.008728 0.004457 -0.070537 1Cu 3px 0.005071 -0.002904 -0.030763 -0.006410 0.027009 -0.015522 1Cu 3py 0.082740 0.029793 -0.034330 0.083568 0.021098 -0.028887 1Cu 1dz2 -0.014348 0.021889 0.000185 -0.014438 0.002448 -0.006701 1Cu 1dxz -0.018259 0.014106 0.016384 0.001381 -0.001410 0.016260 1Cu 1dyz -0.013539 -0.015592 0.003280 -0.006056 -0.000950 -0.001096 1Cu 1dx2y2 0.018727 0.019155 -0.005067 0.002228 -0.000925 0.000128 1Cu 1dxy 0.023167 -0.003376 -0.002405 -0.000490 0.020793 0.002287 1Cu 2dz2 -0.010591 0.006690 0.004729 -0.008061 -0.000220 0.000575 1Cu 2dxz -0.012245 0.008145 0.004193 0.000905 -0.004983 0.002919 1Cu 2dyz -0.005258 -0.015428 -0.000455 0.000856 -0.001361 0.003107 1Cu 2dx2y2 0.015268 0.007201 -0.007477 0.003386 0.003258 0.000507 1Cu 2dxy 0.003959 -0.002712 0.004190 0.004797 0.003429 -0.000268 1Cu 3dz2 0.098514 -0.078136 -0.033977 0.083114 -0.017926 -0.006838 1Cu 3dxz 0.114143 -0.078460 -0.043168 -0.015432 0.023937 -0.031485 1Cu 3dyz 0.059260 0.134971 -0.002827 0.027323 -0.010118 -0.025084 1Cu 3dx2y2 -0.137055 -0.075483 0.056593 -0.017107 -0.008464 0.001139 1Cu 3dxy -0.096157 0.026520 -0.032038 -0.023042 -0.054415 -0.004970 1Cu 4pz -0.248935 -0.033003 0.335661 0.049250 -0.071550 0.827315 1Cu 4px 0.393346 0.002418 -0.005344 0.111379 0.159721 0.165470 1Cu 4py -0.097279 -0.108502 -0.023399 -0.189530 0.147120 0.092910 1Cu 4dz2 -0.045807 0.106760 0.458122 0.101591 -0.220712 0.171230 1Cu 4dxz 0.098891 -0.003168 -0.274388 -0.202593 -0.343284 -0.484276 1Cu 4dyz 0.270818 0.060777 -0.030261 0.034782 -0.059433 0.051613 1Cu 4dx2y2 -0.039836 -0.050257 -0.433118 -0.065379 0.443069 0.089743 1Cu 4dxy -0.468740 0.177653 -0.086877 0.398967 -0.250902 0.002072 1Cu 1f0 0.000228 0.000268 0.001458 0.002232 0.000293 0.000526 1Cu 1f+1 0.000984 0.000050 0.000875 0.000138 0.000278 -0.001120 1Cu 1f-1 0.002982 0.002571 -0.003944 0.002500 0.000999 -0.005390 1Cu 1f+2 0.002355 0.000761 0.002436 0.001970 0.000077 0.003819 1Cu 1f-2 0.002035 0.000295 -0.001420 0.003718 -0.000386 -0.000439 1Cu 1f+3 0.001615 -0.000617 -0.000999 -0.000654 0.000409 -0.002436 1Cu 1f-3 0.001287 -0.000347 0.000029 -0.001548 0.000587 0.000094 2C 1s -0.024226 0.014792 -0.013951 0.015437 -0.008918 0.004337 2C 2s -0.073801 0.044035 -0.042556 0.044879 -0.025579 0.013217 2C 3s 0.817158 -0.481282 0.443560 -0.491030 0.274225 -0.179252 2C 4s -2.152642 1.199503 -1.122963 1.174342 -0.626585 0.553495 2C 5s 2.650152 -2.691347 1.754021 -3.998212 1.986690 -0.522009 2C 1pz -0.151045 -0.057813 -0.213066 -0.031790 -0.125151 0.103019 2C 1px 0.003749 0.226554 -0.104917 -0.125504 0.222152 -0.105954 2C 1py -0.016542 0.173003 0.414496 0.259794 0.004447 -0.047274 2C 2pz 0.539305 0.078807 0.733771 -0.105313 0.579968 -0.304874 2C 2px -0.006018 -0.776750 0.371131 0.357272 -0.686792 0.446037 2C 2py 0.069795 -0.641928 -1.310730 -0.982640 0.117008 0.217482 2C 3pz -0.061412 -0.449733 -0.184687 -0.670753 0.058753 0.040217 2C 3px 0.010358 0.327612 -0.194187 -0.294211 0.487292 -0.061726 2C 3py 0.102256 -0.027366 0.736135 -0.118714 0.363382 -0.097277 2C 1dz2 -0.001485 -0.002848 -0.013808 -0.000033 -0.003509 0.005243 2C 1dxz -0.005862 0.004605 -0.017749 -0.006770 0.001848 -0.005520 2C 1dyz 0.003747 -0.000736 0.005075 0.005932 -0.005259 -0.000493 2C 1dx2y2 -0.001311 0.002062 0.009006 0.013373 -0.010310 0.001542 2C 1dxy -0.000642 0.012270 0.008727 0.009069 0.009297 -0.011782 2C 2dz2 0.116524 -0.186323 -0.241614 -0.313817 0.072648 -0.036399 2C 2dxz 0.032572 -0.104337 -0.360996 -0.354205 0.211129 0.070365 2C 2dyz 0.207569 -0.136033 0.320826 0.101109 0.012521 -0.018946 2C 2dx2y2 -0.059868 -0.041194 0.156090 0.187997 -0.215028 0.059239 2C 2dxy 0.111292 0.287439 0.310451 0.097118 0.332520 -0.115542 2C 1f0 -0.017819 -0.008426 -0.025096 0.013934 -0.029952 0.013542 2C 1f+1 0.005141 0.019908 0.023225 0.018376 0.011112 -0.010972 2C 1f-1 -0.040484 0.028212 -0.029138 0.016302 -0.005708 0.020681 2C 1f+2 0.002603 0.000053 -0.030638 -0.032922 0.032424 0.008979 2C 1f-2 -0.047963 0.027472 -0.031028 0.021770 -0.021912 0.012026 2C 1f+3 0.024494 -0.023128 0.003604 -0.030700 0.020569 0.014072 2C 1f-3 -0.029618 0.033935 0.019390 0.051206 -0.012825 0.024730 3C 1s -0.025176 -0.005474 -0.017342 -0.015869 -0.002511 0.000472 3C 2s -0.076038 -0.016848 -0.050081 -0.048211 -0.007460 0.001335 3C 3s 0.823664 0.174838 0.528600 0.513486 0.097703 -0.001876 3C 4s -2.009442 -0.442476 -1.190060 -1.302836 -0.258072 -0.030003 3C 5s 4.068550 0.453868 4.261400 2.225646 0.914771 -0.199060 3C 1pz -0.093898 0.272880 -0.277710 0.225848 -0.242909 -0.047920 3C 1px -0.087829 -0.190058 -0.042506 0.232336 0.065816 0.010450 3C 1py 0.095353 0.077423 -0.047337 0.215712 -0.062337 -0.006194 3C 2pz 0.419127 -0.877521 1.092952 -0.712051 0.788946 0.120345 3C 2px 0.335380 0.653568 0.278540 -0.713062 -0.232415 -0.013642 3C 2py -0.492342 -0.251011 -0.165133 -0.751671 0.214220 0.076647 3C 3pz 0.267271 0.468256 0.120562 0.517455 -0.258043 -0.092934 3C 3px 0.103837 -0.308942 0.191675 0.553506 0.262041 -0.004107 3C 3py -0.261036 0.121087 -0.713109 0.158411 -0.246408 -0.008522 3C 1dz2 0.003614 0.006855 0.008771 -0.001333 -0.003322 -0.001538 3C 1dxz 0.006876 -0.010936 0.011009 -0.000928 0.011853 0.001488 3C 1dyz -0.000342 -0.007944 0.008924 -0.006550 0.006782 -0.000802 3C 1dx2y2 0.006528 0.002536 -0.007501 0.020331 -0.005350 -0.005759 3C 1dxy -0.006095 0.006547 0.001775 0.004620 -0.002010 0.005101 3C 2dz2 -0.035240 0.175674 -0.075168 -0.172653 -0.124047 -0.061377 3C 2dxz 0.089635 -0.270122 0.210801 0.082854 0.240173 0.090396 3C 2dyz -0.122178 -0.235117 0.105125 -0.290651 0.214907 0.063329 3C 2dx2y2 -0.286565 0.108527 -0.495382 0.419407 -0.161694 0.019165 3C 2dxy -0.140133 -0.039986 -0.102505 -0.093324 -0.020759 -0.030673 3C 1f0 -0.003860 0.009950 -0.005899 0.019485 -0.009560 -0.006644 3C 1f+1 -0.041890 0.011984 -0.065906 0.005359 -0.024430 0.000413 3C 1f-1 -0.021948 -0.007401 -0.006993 -0.031393 0.004728 -0.003855 3C 1f+2 0.059135 0.005732 0.029415 0.049285 0.008652 0.009383 3C 1f-2 0.019609 -0.017628 0.020482 -0.004125 0.025923 0.015397 3C 1f+3 -0.031514 -0.024908 -0.033213 0.009290 0.007146 0.014316 3C 1f-3 -0.002026 -0.015633 0.014491 -0.007855 0.010743 0.002691 4C 1s 0.004325 -0.004366 0.006738 -0.005148 0.004666 -0.006111 4C 2s 0.014913 -0.015270 0.022730 -0.018765 0.016501 -0.019393 4C 3s -0.250775 0.295218 -0.368425 0.392408 -0.360019 0.264959 4C 4s 0.782177 -1.049915 1.749331 -1.429526 1.525155 -0.827510 4C 5s -1.355415 0.838609 -0.288534 1.323154 -0.910869 0.314724 4C 1pz -0.006727 -0.042575 -0.117176 -0.107916 0.047899 -0.012504 4C 1px 0.029895 -0.029078 -0.071018 -0.100844 0.066607 0.063399 4C 1py 0.027341 0.062759 0.151537 0.167546 -0.079565 -0.004410 4C 2pz 0.407315 -0.202599 0.347363 -0.238732 0.377066 -0.085748 4C 2px -0.559613 -0.045477 0.201365 0.136936 0.006736 -0.103981 4C 2py 0.025558 -0.328683 -0.078465 -0.579874 0.472618 -0.065592 4C 3pz -0.170695 -0.883785 0.371382 -1.828769 0.867526 0.256566 4C 3px -0.060688 -0.138365 0.318463 -0.302761 -0.448995 -0.816766 4C 3py -0.204003 -0.552298 0.197898 -1.204509 0.167543 -0.138155 4C 1dz2 -0.000975 -0.004539 -0.012533 -0.008266 -0.002030 -0.002417 4C 1dxz -0.002070 0.007716 -0.012449 0.002288 -0.002599 0.006579 4C 1dyz -0.004247 0.010854 -0.005515 0.007247 -0.000838 -0.001620 4C 1dx2y2 0.010951 -0.003583 0.022946 -0.022844 0.017497 -0.003815 4C 1dxy -0.009077 -0.019444 0.003977 -0.002005 -0.002145 0.007452 4C 2dz2 0.047473 0.193990 0.044362 0.175926 -0.230319 -0.148462 4C 2dxz -0.170277 -0.011005 0.066658 0.227357 -0.106134 0.245425 4C 2dyz -0.055068 0.036435 -0.076422 0.077283 -0.094388 -0.033828 4C 2dx2y2 0.062582 -0.236970 0.063636 -0.352181 0.279113 -0.046506 4C 2dxy -0.125594 -0.135470 0.006081 -0.154205 0.139831 0.223141 4C 1f0 -0.014041 -0.002221 -0.016125 0.016375 -0.020284 0.011823 4C 1f+1 -0.014266 0.032992 -0.014701 0.029958 -0.017592 0.005654 4C 1f-1 -0.004749 0.014203 -0.026537 0.010750 -0.003519 0.006170 4C 1f+2 0.023380 -0.009086 0.016912 -0.022701 0.026221 -0.007616 4C 1f-2 -0.002325 0.000050 -0.012262 -0.001777 0.001697 -0.011534 4C 1f+3 0.010039 -0.002834 -0.005949 0.004306 0.000870 -0.003161 4C 1f-3 0.005391 0.011349 -0.012307 0.014346 -0.017453 0.015637 5C 1s 0.004169 0.002127 0.004196 0.008857 0.002316 0.001298 5C 2s 0.014896 0.007046 0.016458 0.029462 0.007135 0.003670 5C 3s -0.343056 -0.119185 -0.456719 -0.465511 -0.057373 -0.008925 5C 4s 1.160431 0.583930 1.976902 1.991433 -0.170305 -0.121416 5C 5s -0.919015 -0.191293 -1.510697 -0.544245 -0.188741 0.006842 5C 1pz -0.068661 0.018718 -0.169767 0.025423 -0.152710 -0.014512 5C 1px -0.065531 0.004073 -0.055740 0.033895 -0.029883 0.038318 5C 1py -0.102017 0.018391 -0.140303 0.058658 -0.113545 0.005619 5C 2pz 0.170659 -0.008763 0.679702 0.114120 0.224920 -0.020792 5C 2px 1.000333 0.086741 0.454869 0.106861 0.019448 -0.055552 5C 2py -0.094464 -0.085395 -0.389837 -0.321608 0.203993 0.040906 5C 3pz 0.516211 -0.137970 0.914132 0.329797 0.450441 0.123093 5C 3px 0.604606 -0.099752 0.960539 -0.251628 -0.097848 -0.472911 5C 3py -1.278030 -0.012627 -1.683854 -0.781708 -0.724105 0.021916 5C 1dz2 -0.009790 -0.010402 -0.022895 -0.006099 0.002853 0.004952 5C 1dxz -0.010580 0.011602 -0.016194 -0.021277 -0.001008 -0.002173 5C 1dyz 0.009400 0.000741 0.004553 0.000240 -0.001167 0.000378 5C 1dx2y2 0.002105 0.010618 0.004607 0.020814 -0.004322 0.000674 5C 1dxy -0.007348 0.011764 0.006628 0.005717 -0.006405 -0.010246 5C 2dz2 -0.216360 -0.033501 -0.206003 -0.102507 0.004925 0.000211 5C 2dxz -0.166863 0.041720 -0.343160 -0.005300 -0.037845 0.066925 5C 2dyz 0.083764 0.098351 0.017915 0.090401 -0.068837 0.073889 5C 2dx2y2 0.395997 0.068585 0.490490 0.081768 0.079004 0.059941 5C 2dxy 0.031431 -0.169934 0.214376 -0.062950 0.006187 -0.228631 5C 1f0 0.008424 -0.002278 -0.001392 0.008554 -0.003671 -0.001640 5C 1f+1 -0.021438 0.002299 -0.016755 -0.013781 -0.003410 -0.001494 5C 1f-1 0.002418 0.003194 0.002866 -0.002324 0.001694 -0.004255 5C 1f+2 -0.005728 0.004551 0.000913 0.021219 0.000615 -0.003838 5C 1f-2 0.002491 0.002997 0.024550 0.026015 0.003071 0.006096 5C 1f+3 -0.035269 -0.023765 -0.032580 -0.020308 0.010233 0.005084 5C 1f-3 0.021129 -0.004051 0.038966 0.022519 0.004280 -0.003503 6C 1s 0.003604 -0.001474 -0.003903 -0.008773 -0.002867 0.003152 6C 2s 0.013059 -0.005032 -0.015556 -0.029330 -0.008889 0.010142 6C 3s -0.314311 0.104628 0.449912 0.479914 0.073251 -0.139389 6C 4s 1.059780 -0.571348 -1.962837 -2.060471 0.138408 0.478216 6C 5s -0.876047 0.012735 1.514996 0.535234 0.310513 -0.178555 6C 1pz 0.074119 0.021971 -0.171763 0.021202 -0.155044 0.005712 6C 1px 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31O 1dxz 0.002572 0.000970 0.002114 0.002244 -0.003011 0.000864 31O 1dyz 0.000635 0.001447 0.002190 0.001032 -0.000613 -0.000697 31O 1dx2y2 -0.003225 0.000111 0.001820 0.000218 0.001965 -0.001422 31O 1dxy -0.001199 -0.000573 -0.004065 -0.002583 -0.000079 0.001097 31O 2dz2 0.022319 0.028665 -0.103503 0.067851 -0.004867 0.032505 31O 2dxz -0.007188 0.125502 -0.116200 -0.019267 -0.047539 0.067256 31O 2dyz -0.061589 -0.015579 0.061607 0.028233 0.042782 -0.042963 31O 2dx2y2 -0.029477 0.068638 -0.080202 0.112425 -0.029438 0.008938 31O 2dxy 0.031694 0.142763 0.037503 0.033886 -0.033896 0.015241 31O 1f0 -0.000250 -0.000195 -0.003189 -0.004221 -0.000168 0.000726 31O 1f+1 -0.000996 0.001333 0.003336 -0.000136 0.001138 0.000646 31O 1f-1 -0.000923 -0.002618 0.001159 -0.000118 0.002195 0.000634 31O 1f+2 0.000513 0.000412 0.000196 0.002418 -0.000811 -0.001798 31O 1f-2 0.001994 -0.000115 0.003897 0.006327 0.000219 -0.001314 31O 1f+3 -0.001004 0.000913 -0.002280 0.001158 -0.002342 0.000503 31O 1f-3 -0.000167 0.002685 0.003907 0.003018 0.000631 -0.001346 32O 1s 0.006180 -0.000680 -0.000140 0.000038 0.000905 -0.000079 32O 2s 0.015510 -0.002257 0.000180 -0.000581 0.002162 0.000475 32O 3s -0.021346 0.016300 -0.013119 0.016104 -0.000781 -0.017271 32O 4s -0.332586 -0.027807 0.084668 -0.080486 -0.052448 0.091164 32O 5s 1.221243 -0.044949 -0.149200 0.118361 0.045382 -0.195675 32O 1pz -0.012180 0.006593 -0.007169 0.004942 -0.013580 -0.005400 32O 1px 0.031556 -0.001589 -0.010592 0.002001 0.015308 -0.001241 32O 1py 0.050977 0.004925 -0.010902 0.015065 0.024217 -0.006569 32O 2pz 0.037522 -0.013473 0.017386 -0.001146 0.020524 0.017668 32O 2px -0.067188 0.010041 0.011563 -0.003147 -0.014875 -0.003937 32O 2py 0.026719 -0.015955 0.014648 -0.015582 0.009698 0.017944 32O 3pz 0.011087 -0.049881 -0.217098 -0.136011 0.009951 -0.227368 32O 3px 0.268002 -0.009887 -0.046033 -0.017039 0.091913 -0.121021 32O 3py 0.213040 0.008391 -0.130682 0.129637 -0.042025 -0.037869 32O 1dz2 -0.001476 0.000716 0.000163 0.000725 -0.001700 0.001205 32O 1dxz -0.001813 -0.000614 0.000083 -0.001495 -0.000982 -0.002241 32O 1dyz -0.000637 -0.000158 -0.000369 -0.000305 -0.000020 -0.000884 32O 1dx2y2 0.003718 -0.000354 -0.001086 0.000691 0.002679 -0.000503 32O 1dxy 0.002423 -0.000573 -0.001236 -0.000440 0.000071 -0.000455 32O 2dz2 0.167764 -0.024758 -0.037054 0.019449 0.047326 0.010232 32O 2dxz 0.010355 -0.021540 -0.011402 -0.005199 -0.018218 0.008699 32O 2dyz 0.097964 -0.022086 -0.025380 -0.013181 0.054501 -0.032415 32O 2dx2y2 0.245786 -0.011325 -0.079692 0.043929 0.097811 -0.018717 32O 2dxy -0.223956 0.011486 0.040762 -0.048829 -0.087075 -0.026228 32O 1f0 -0.001879 -0.001089 0.001878 -0.001639 -0.001581 0.001590 32O 1f+1 0.001809 0.000395 -0.001303 0.000819 0.001250 -0.001513 32O 1f-1 0.003357 -0.002069 0.001389 -0.001046 0.000992 0.001384 32O 1f+2 0.001237 0.001024 -0.001680 0.001853 0.000691 -0.000548 32O 1f-2 0.000340 -0.000204 -0.000773 -0.000702 -0.001265 0.000578 32O 1f+3 0.000579 0.000395 -0.000781 0.000478 0.000741 -0.000954 32O 1f-3 -0.001014 0.000087 0.000403 -0.000410 -0.000186 -0.000198 33O 1s -0.000307 -0.000018 0.001157 -0.000870 0.002840 -0.000775 33O 2s -0.003508 0.000117 0.001797 -0.002700 0.008677 0.000474 33O 3s 0.063132 0.005610 0.007734 0.030338 -0.051986 -0.052912 33O 4s -0.224059 -0.005059 -0.150478 -0.100192 0.064634 0.312320 33O 5s -0.573863 -0.704828 1.001152 -1.245810 0.956876 0.024583 33O 1pz -0.003070 -0.001419 -0.014090 0.010512 0.006029 0.040789 33O 1px 0.014926 -0.006565 0.015886 -0.018127 0.019233 -0.006855 33O 1py -0.004609 -0.022754 -0.017132 -0.013159 -0.016898 0.006045 33O 2pz -0.114398 -0.088080 0.069241 -0.187633 0.099933 0.157099 33O 2px 0.141689 0.045945 -0.062147 0.117731 -0.048256 -0.155462 33O 2py -0.020744 -0.044223 0.035041 -0.069015 0.017618 0.014747 33O 3pz -0.198209 -0.287184 0.236826 -0.210416 0.597987 -0.539902 33O 3px 0.323268 0.280679 -0.568628 0.470830 -0.554117 0.008822 33O 3py 0.016633 0.083958 -0.032583 0.160066 0.216696 -0.352757 33O 1dz2 0.003627 0.001358 0.002023 0.003202 -0.004213 0.000303 33O 1dxz -0.002537 -0.001612 0.002932 -0.002059 0.003130 0.000751 33O 1dyz 0.002326 0.001364 0.000365 -0.000408 -0.001012 0.001023 33O 1dx2y2 0.000573 -0.000455 -0.002384 0.000172 0.000928 -0.001447 33O 1dxy -0.000688 -0.001256 0.002174 -0.000609 0.000738 -0.002098 33O 2dz2 -0.036634 -0.039909 -0.095496 -0.079179 0.004948 0.078907 33O 2dxz 0.096849 0.088543 -0.059736 -0.060098 -0.008088 -0.026720 33O 2dyz -0.022266 0.096311 -0.042581 0.076804 0.008271 0.039002 33O 2dx2y2 -0.046519 0.033374 -0.025735 -0.145015 0.065930 -0.019489 33O 2dxy 0.022076 -0.055745 -0.017029 0.035690 -0.013001 -0.036414 33O 1f0 0.002973 0.004116 -0.002547 0.000686 -0.000427 -0.000115 33O 1f+1 0.002588 0.003164 0.000915 0.005260 -0.003559 -0.003103 33O 1f-1 -0.000105 -0.000354 0.002059 -0.000739 -0.001550 -0.000474 33O 1f+2 -0.006038 -0.001291 0.004664 -0.004086 0.005787 0.002551 33O 1f-2 0.002150 -0.000506 -0.001987 -0.001110 -0.000172 -0.002171 33O 1f+3 -0.002695 -0.001254 0.003550 -0.002109 0.001723 0.000135 33O 1f-3 0.000791 -0.001591 0.000218 -0.001345 -0.000078 0.000294 34O 1s 0.000583 -0.000263 0.000634 -0.000542 -0.000804 0.001440 34O 2s -0.001816 -0.000421 0.003104 -0.002371 -0.001939 0.002738 34O 3s 0.078260 -0.008683 -0.051957 0.009365 -0.001774 0.017653 34O 4s -0.334527 0.049800 0.192414 -0.063186 0.080079 -0.188731 34O 5s -1.520021 0.351026 1.465672 1.038521 -0.000364 0.147646 34O 1pz 0.006969 -0.026061 0.021732 0.004896 0.035217 -0.032847 34O 1px -0.019156 -0.006101 -0.006361 -0.009172 0.002333 -0.017235 34O 1py 0.015013 0.011426 0.001772 0.017214 0.005565 -0.004413 34O 2pz 0.002608 -0.012007 0.044094 0.022077 0.005514 -0.011722 34O 2px -0.289568 0.074853 0.241121 0.141181 0.065643 -0.123592 34O 2py 0.093646 -0.012887 -0.122208 -0.049921 -0.033546 0.025352 34O 3pz 0.101175 0.019358 -0.220330 -0.197388 -0.179035 0.173750 34O 3px -0.832013 0.170989 0.765842 0.557528 -0.281032 0.167745 34O 3py 0.112739 0.100324 -0.091037 0.049284 0.201683 -0.289721 34O 1dz2 -0.002935 0.000758 0.002751 0.001492 -0.000389 -0.000787 34O 1dxz 0.002727 0.001066 -0.001464 -0.000450 0.001652 -0.000125 34O 1dyz -0.002083 -0.000987 0.000094 -0.000598 -0.000461 0.000229 34O 1dx2y2 0.002006 -0.001215 -0.000754 -0.003570 0.001333 0.001693 34O 1dxy -0.006262 0.000046 0.005924 0.000027 -0.000542 0.002238 34O 2dz2 0.131982 -0.043333 -0.133602 0.099006 -0.003231 -0.067933 34O 2dxz 0.012114 0.085058 -0.053538 -0.019785 -0.003096 -0.021907 34O 2dyz -0.037121 -0.028586 0.076430 0.063065 0.019313 0.015815 34O 2dx2y2 -0.070755 0.019223 -0.001157 0.118042 -0.011319 -0.040475 34O 2dxy 0.107658 0.098198 0.002316 -0.011695 -0.012292 0.057740 34O 1f0 -0.002791 0.000114 0.003092 0.001478 0.000294 -0.000760 34O 1f+1 0.005854 -0.003405 -0.003803 -0.003625 0.000231 0.000767 34O 1f-1 -0.001617 0.003199 0.000689 0.000252 -0.000028 -0.001363 34O 1f+2 0.001908 0.000353 -0.002430 -0.002463 -0.001903 0.000371 34O 1f-2 -0.001919 0.000199 0.000450 -0.002187 0.000287 0.000859 34O 1f+3 0.006074 -0.000242 -0.004826 -0.005387 0.001291 0.000696 34O 1f-3 -0.006525 -0.001271 0.004883 0.000439 0.002427 -0.000886 35O 1s 0.000593 0.000617 0.001580 0.001758 -0.002713 0.001737 35O 2s 0.002753 0.000871 0.003093 0.004482 -0.005737 0.003848 35O 3s -0.027502 0.024153 0.001991 0.007779 -0.024414 -0.003776 35O 4s 0.092048 -0.156593 -0.159829 -0.138763 0.269851 -0.105646 35O 5s 0.400131 -0.817561 1.019566 -1.066027 0.601725 0.562027 35O 1pz 0.008740 0.017048 -0.020562 0.008850 0.004904 -0.022968 35O 1px -0.000250 0.000198 -0.019638 -0.001541 -0.002810 -0.029081 35O 1py 0.030523 0.013383 -0.009106 -0.005676 0.039317 -0.002444 35O 2pz -0.000924 -0.049185 0.003353 -0.092005 0.064110 0.009421 35O 2px 0.049783 -0.161972 0.050897 -0.181599 0.182636 -0.036810 35O 2py 0.028152 -0.086200 0.060220 -0.118255 0.121830 0.000725 35O 3pz -0.019663 0.162824 0.105941 0.225754 -0.257477 0.418642 35O 3px 0.257925 -0.252019 0.703863 -0.333077 0.345167 0.543557 35O 3py -0.067160 -0.043605 0.334340 0.110997 -0.187128 0.454091 35O 1dz2 0.001394 -0.000297 0.002139 0.000180 0.001483 -0.000713 35O 1dxz -0.000236 0.001552 0.000208 0.002820 -0.001280 -0.002341 35O 1dyz 0.000462 -0.000257 0.000364 0.000990 -0.000486 -0.001217 35O 1dx2y2 -0.003385 0.001586 0.000898 0.001506 -0.001910 0.001701 35O 1dxy -0.000395 0.000618 -0.004322 0.001175 -0.002113 -0.001100 35O 2dz2 -0.035933 -0.092187 -0.147372 -0.043967 -0.047493 -0.045475 35O 2dxz 0.005745 0.048497 -0.043141 -0.066568 0.062633 -0.022857 35O 2dyz 0.053646 0.083892 -0.025458 0.103142 0.007459 -0.074364 35O 2dx2y2 -0.023707 -0.001294 0.004057 -0.080324 0.047679 0.059340 35O 2dxy 0.049363 -0.107023 -0.046113 -0.001876 0.015189 0.020548 35O 1f0 -0.000654 -0.001230 0.001430 0.002264 -0.000758 -0.000004 35O 1f+1 -0.000348 0.000098 -0.003804 0.002422 -0.002377 -0.003199 35O 1f-1 -0.001244 0.000697 -0.002525 0.000174 -0.001117 0.000477 35O 1f+2 0.000730 -0.002124 -0.003227 -0.000403 -0.000655 0.000858 35O 1f-2 0.000744 -0.001044 0.000239 -0.001399 0.000660 -0.000650 35O 1f+3 0.001576 0.001660 -0.000826 0.004453 -0.002528 -0.002766 35O 1f-3 -0.001584 0.004362 -0.005806 0.001194 -0.002343 -0.002381 312 313 314 315 316 317 1.56231 1.57387 1.57497 1.57616 1.57784 1.58236 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.001827 0.002743 0.001038 -0.000458 0.001025 0.001799 0Cu 2s 0.002423 -0.005893 -0.001736 -0.000036 -0.002413 -0.004853 0Cu 3s -0.020527 0.027023 0.011054 -0.006234 0.009747 0.016077 0Cu 4s 0.007517 0.017176 0.000124 0.010192 0.009293 0.026317 0Cu 5s -0.016698 -0.048547 0.048111 -0.086321 -0.042697 -0.314378 0Cu 6s -0.005533 0.151078 0.023565 -0.020832 0.151251 -0.320760 0Cu 1pz 0.002280 -0.012600 -0.012576 -0.012318 0.001157 0.021933 0Cu 1px 0.007317 -0.001527 -0.005740 0.000431 0.005222 -0.000883 0Cu 1py 0.004116 -0.014013 0.002667 -0.008029 -0.020348 0.005705 0Cu 2pz -0.009471 0.044447 0.044085 0.044462 -0.004644 -0.078154 0Cu 2px -0.024076 0.005248 0.019897 0.000053 -0.018400 0.001511 0Cu 2py -0.010683 0.051698 -0.010335 0.028784 0.072509 -0.020468 0Cu 3pz 0.024685 -0.051040 -0.047757 -0.060042 0.010105 0.096002 0Cu 3px 0.010857 -0.003499 -0.018726 -0.015702 0.020867 0.011332 0Cu 3py -0.029726 -0.077670 0.021661 -0.037973 -0.088019 0.026463 0Cu 1dz2 0.010978 -0.018192 0.004066 0.004158 0.001003 0.001351 0Cu 1dxz 0.008452 -0.013626 -0.020772 0.000857 0.001649 0.003640 0Cu 1dyz 0.011527 0.008103 -0.007617 0.023923 -0.044165 0.008727 0Cu 1dx2y2 -0.002085 0.017940 0.003158 0.005394 0.014560 -0.003974 0Cu 1dxy -0.027497 0.043390 0.008329 -0.017699 0.002877 -0.002077 0Cu 2dz2 0.005604 -0.011212 -0.001934 -0.000228 -0.002606 0.007105 0Cu 2dxz 0.004704 -0.010587 -0.005691 0.003373 -0.001099 0.001193 0Cu 2dyz 0.001796 0.006575 -0.002107 0.009002 -0.024984 0.003272 0Cu 2dx2y2 -0.004828 0.014723 0.005319 0.000349 0.006961 -0.009989 0Cu 2dxy -0.006173 0.014459 0.000870 -0.001170 0.000683 -0.001546 0Cu 3dz2 -0.053277 0.100265 -0.003436 -0.009755 0.045961 -0.062375 0Cu 3dxz -0.051203 0.092071 0.084148 -0.020591 0.005387 -0.019091 0Cu 3dyz -0.022540 -0.090186 0.017419 -0.104081 0.322042 -0.043013 0Cu 3dx2y2 0.043246 -0.149561 -0.037844 -0.017377 -0.063286 0.091797 0Cu 3dxy 0.084402 -0.190481 -0.031139 0.053607 0.017935 0.022305 0Cu 4pz -0.138748 -0.080087 -0.002020 0.061838 -0.041040 0.021372 0Cu 4px 0.126676 -0.147642 -0.079851 0.153199 -0.015119 -0.084280 0Cu 4py 0.871427 -0.018580 -0.160114 0.188351 -0.159614 -0.022369 0Cu 4dz2 -0.173760 -0.111984 -0.056380 -0.221488 0.201247 -0.299970 0Cu 4dxz -0.134183 -0.436200 0.118738 -0.123874 -0.332151 -0.286658 0Cu 4dyz -0.349470 -0.250743 0.204266 -0.538798 0.651101 -0.162603 0Cu 4dx2y2 0.103317 0.263511 0.054718 0.069228 0.366353 0.400347 0Cu 4dxy 0.626511 -0.291182 -0.041345 0.272441 -0.042932 0.110537 0Cu 1f0 -0.003265 -0.001653 0.002925 -0.000985 -0.001362 -0.001348 0Cu 1f+1 -0.000134 0.000740 0.001611 0.000324 -0.001921 -0.000982 0Cu 1f-1 -0.001787 -0.004031 -0.000918 -0.005137 -0.001131 0.004022 0Cu 1f+2 -0.001096 -0.000526 0.001972 0.001544 -0.001115 -0.002938 0Cu 1f-2 -0.002632 -0.001058 0.001078 -0.001235 -0.004000 0.001045 0Cu 1f+3 0.003252 -0.000379 -0.001514 -0.000904 0.001141 0.001090 0Cu 1f-3 -0.000837 -0.000126 0.000326 0.001050 0.002434 -0.001212 1Cu 1s -0.001984 -0.002605 -0.000442 -0.001280 -0.001287 -0.001912 1Cu 2s 0.002704 0.005780 0.001435 0.001879 0.002642 0.005408 1Cu 3s -0.022168 -0.025350 -0.003538 -0.014086 -0.012891 -0.016702 1Cu 4s 0.007108 -0.018552 -0.009132 0.002625 -0.006502 -0.033444 1Cu 5s -0.008720 0.057911 0.080389 -0.021631 0.017465 0.424071 1Cu 6s -0.002703 -0.143663 -0.065615 0.032756 -0.151303 0.325972 1Cu 1pz -0.002979 -0.020394 0.011101 0.008041 0.002808 0.019513 1Cu 1px -0.007820 -0.003472 0.007364 -0.004213 0.003905 -0.002858 1Cu 1py -0.004706 -0.013570 -0.013956 0.013484 -0.015480 0.003908 1Cu 2pz 0.012071 0.072371 -0.039220 -0.029241 -0.010701 -0.069324 1Cu 2px 0.025863 0.012567 -0.025807 0.013157 -0.014204 0.008267 1Cu 2py 0.012836 0.049607 0.051487 -0.047937 0.055259 -0.014639 1Cu 3pz -0.028765 -0.086270 0.044563 0.041192 0.018934 0.082381 1Cu 3px -0.012965 -0.016161 0.027410 0.001989 0.020368 0.005691 1Cu 3py 0.026964 -0.069966 -0.078853 0.058685 -0.067031 0.024860 1Cu 1dz2 0.010628 0.013505 0.012286 0.008694 -0.000289 -0.000400 1Cu 1dxz 0.008907 0.019498 -0.012751 0.005202 0.001742 0.000321 1Cu 1dyz 0.012708 -0.009103 -0.005734 0.008376 0.053180 -0.003271 1Cu 1dx2y2 -0.002640 -0.017546 -0.007033 0.003455 -0.011927 0.003556 1Cu 1dxy -0.027321 -0.035327 -0.011973 -0.027974 -0.007116 0.004616 1Cu 2dz2 0.005722 0.011281 0.003416 0.001528 0.001147 -0.005791 1Cu 2dxz 0.004553 0.009988 0.000889 0.005779 0.002889 -0.000271 1Cu 2dyz 0.001959 -0.005466 -0.001337 -0.000044 0.023509 -0.001578 1Cu 2dx2y2 -0.005561 -0.014517 -0.001979 -0.001882 -0.007454 0.009057 1Cu 2dxy -0.005592 -0.011228 -0.006701 -0.003160 -0.001636 0.002210 1Cu 3dz2 -0.056053 -0.086816 -0.051343 -0.019104 -0.041042 0.061599 1Cu 3dxz -0.050097 -0.103816 0.025598 -0.042653 -0.023199 0.010397 1Cu 3dyz -0.030310 0.092709 0.018469 0.011240 -0.338407 0.031416 1Cu 3dx2y2 0.048476 0.147540 0.036544 0.006208 0.058833 -0.093107 1Cu 3dxy 0.081388 0.158381 0.063698 0.094487 -0.000832 -0.033458 1Cu 4pz 0.147703 -0.045756 -0.024545 -0.062863 -0.035103 0.080162 1Cu 4px -0.129187 -0.106393 0.017558 -0.199646 -0.057437 -0.098090 1Cu 4py -0.869305 -0.044964 0.107618 -0.134324 -0.198086 -0.093920 1Cu 4dz2 -0.167557 0.176284 -0.017073 -0.093875 -0.283926 0.300130 1Cu 4dxz -0.133258 0.366632 0.333074 -0.030786 0.261469 0.292723 1Cu 4dyz -0.371687 0.266928 0.219056 -0.247566 -0.944770 -0.008080 1Cu 4dx2y2 0.080719 -0.292647 -0.124101 0.042696 -0.371333 -0.526464 1Cu 4dxy 0.614704 0.189046 0.080599 0.278793 0.043062 -0.192894 1Cu 1f0 0.003469 -0.000478 -0.004456 0.001517 -0.000394 -0.000792 1Cu 1f+1 0.000180 0.001405 -0.001571 0.000514 -0.001799 -0.000797 1Cu 1f-1 0.001638 -0.005450 -0.000803 0.004615 0.000343 0.003430 1Cu 1f+2 0.001257 0.000969 -0.003114 -0.000972 -0.000964 -0.002457 1Cu 1f-2 0.002563 -0.000783 -0.002124 0.002428 -0.003570 0.001127 1Cu 1f+3 -0.003357 -0.001270 0.001759 0.000238 0.001188 0.000483 1Cu 1f-3 0.000935 0.000367 -0.000040 -0.001831 0.002159 -0.000845 2C 1s 0.004027 0.007993 0.001160 -0.000875 0.008291 -0.005220 2C 2s 0.011645 0.022318 0.003256 -0.002772 0.024354 -0.013601 2C 3s -0.155320 -0.276499 -0.026300 0.016898 -0.268827 0.204897 2C 4s 0.481444 0.710488 -0.001866 0.046537 0.643139 -0.558934 2C 5s -0.721428 -1.598348 -0.437147 0.549363 -0.982934 2.111583 2C 1pz 0.050009 0.013455 0.211260 0.001893 0.091417 -0.139061 2C 1px -0.038188 0.383401 -0.449997 0.048735 0.052203 0.178451 2C 1py 0.014587 0.149874 -0.162299 -0.028916 -0.001495 -0.170800 2C 2pz -0.147134 -0.181749 -0.775379 0.010494 -0.457666 0.593695 2C 2px 0.074332 -1.328337 1.548447 -0.137685 -0.059591 -0.651570 2C 2py -0.052689 -0.646092 0.490854 0.141129 -0.057940 0.667554 2C 3pz -0.034996 -0.250105 0.284384 0.160730 0.047997 0.302048 2C 3px -0.064840 0.554168 -0.773491 0.013023 0.214188 0.321529 2C 3py -0.022619 -0.089169 -0.410032 0.047020 -0.251004 0.071067 2C 1dz2 -0.002772 -0.003777 0.006728 0.004966 0.013469 0.001675 2C 1dxz 0.009551 0.006797 -0.007753 0.001263 -0.009362 0.015734 2C 1dyz 0.001126 -0.007075 0.008343 -0.002582 -0.004771 -0.001728 2C 1dx2y2 0.002465 -0.007095 0.012862 -0.002079 -0.002029 -0.004845 2C 1dxy 0.001497 0.016251 -0.033877 -0.000428 -0.005321 0.005632 2C 2dz2 -0.022380 -0.180255 0.050624 0.023122 -0.165473 0.323590 2C 2dxz -0.090580 -0.061208 -0.075419 0.057180 0.127035 0.185266 2C 2dyz -0.017457 -0.400457 0.102726 -0.040633 -0.225980 0.064538 2C 2dx2y2 0.055742 -0.077708 0.270037 -0.041995 0.034425 -0.238675 2C 2dxy -0.130109 0.308099 -0.578905 -0.004052 0.108579 0.040235 2C 1f0 0.016986 -0.015134 0.040552 0.000727 -0.003203 -0.024734 2C 1f+1 -0.004133 0.021571 -0.032715 -0.001311 0.002840 -0.002982 2C 1f-1 0.007822 0.039844 -0.010469 0.000412 0.026122 -0.027011 2C 1f+2 -0.017097 0.001395 -0.023292 0.002943 0.003949 0.025107 2C 1f-2 0.017567 0.037176 0.004681 0.005635 0.023196 -0.025170 2C 1f+3 -0.011025 -0.034592 0.012450 -0.001222 -0.010352 0.017272 2C 1f-3 -0.002129 0.016196 0.006426 -0.011355 0.021079 -0.042562 3C 1s 0.006258 0.010161 0.000851 0.008977 -0.002022 -0.001714 3C 2s 0.018119 0.030569 0.003022 0.026328 -0.004321 -0.005121 3C 3s -0.239548 -0.353111 -0.014604 -0.333015 0.068512 0.065454 3C 4s 0.703303 0.928181 0.027263 0.896202 -0.201447 -0.195112 3C 5s -1.758873 -2.016002 0.287615 -2.515074 0.434120 -0.182033 3C 1pz 0.164059 -0.055351 -0.037104 -0.210274 -0.072731 0.004535 3C 1px -0.191620 0.116669 0.034001 0.519281 0.262983 0.090923 3C 1py -0.064306 -0.074338 0.022808 -0.050861 0.170762 0.092875 3C 2pz -0.579289 0.154011 0.115607 0.657155 0.368113 0.005632 3C 2px 0.736246 -0.319744 -0.030844 -1.764233 -0.932620 -0.327249 3C 2py 0.235109 0.259431 -0.065186 0.190674 -0.694835 -0.291129 3C 3pz 0.018865 -0.454908 0.013384 -0.741546 -0.023677 0.047138 3C 3px -0.340630 0.039852 0.039970 0.694383 0.377184 0.106969 3C 3py 0.195098 0.111640 -0.088105 0.340462 0.129080 0.201246 3C 1dz2 0.010512 -0.005563 -0.001850 -0.022234 -0.014350 -0.003315 3C 1dxz -0.015817 -0.001253 -0.000741 0.025167 0.008945 0.000084 3C 1dyz -0.007115 0.000475 -0.003479 0.009431 0.003024 -0.002074 3C 1dx2y2 -0.011908 -0.006166 -0.003761 0.007165 0.015103 0.005989 3C 1dxy 0.009654 0.007483 0.008181 0.002431 -0.010959 -0.004579 3C 2dz2 0.168137 -0.123746 -0.060998 -0.409451 -0.180819 -0.033703 3C 2dxz -0.228042 0.116184 0.080425 0.463989 0.199498 0.056582 3C 2dyz 0.008001 0.164055 0.025252 0.253855 -0.252254 -0.149547 3C 2dx2y2 0.065602 0.104944 0.000896 0.312418 -0.004684 0.045295 3C 2dxy -0.028363 0.000612 -0.065888 0.067399 0.008310 0.008288 3C 1f0 -0.030732 -0.006383 0.004924 0.006556 0.026711 0.013906 3C 1f+1 0.036725 0.017025 -0.005072 0.005376 -0.019470 -0.006556 3C 1f-1 0.005837 0.001750 -0.001435 0.002866 -0.014010 -0.001403 3C 1f+2 -0.018060 -0.022122 0.007830 -0.025559 0.024572 0.012428 3C 1f-2 -0.003106 -0.003972 0.001402 0.004105 -0.005045 -0.002995 3C 1f+3 0.003255 0.032850 -0.000574 0.077100 0.002894 0.004612 3C 1f-3 -0.014104 0.010687 0.005719 0.017881 0.002397 -0.000701 4C 1s -0.004966 -0.012190 -0.001191 -0.000412 -0.008081 0.013776 4C 2s -0.016423 -0.039768 -0.004005 -0.001328 -0.026398 0.044366 4C 3s 0.244975 0.645930 0.090590 0.007514 0.413501 -0.630711 4C 4s -0.812808 -2.275318 -0.388981 -0.060474 -1.482809 1.807520 4C 5s 0.646361 1.037116 -0.189828 0.484956 0.550803 -1.109730 4C 1pz 0.021476 0.030394 -0.035950 0.030152 -0.124526 -0.019610 4C 1px -0.052062 -0.021785 -0.038901 -0.020705 0.034992 -0.066202 4C 1py -0.032555 -0.030946 0.054868 -0.022440 0.188878 0.063372 4C 2pz -0.247140 -0.729768 -0.219020 -0.147146 -0.327589 0.658412 4C 2px 0.247757 -0.307810 0.416798 0.396343 0.021246 0.169464 4C 2py -0.046565 -0.515179 -0.099296 0.096315 -0.566675 0.347717 4C 3pz -0.088543 -0.117823 -0.542620 0.601609 0.198400 0.442579 4C 3px 0.508813 0.280581 0.135737 0.619925 -0.918857 0.685736 4C 3py 0.106444 0.130894 -0.079243 0.606002 0.184139 0.740835 4C 1dz2 0.003379 0.000747 -0.001711 0.002844 0.005644 0.008561 4C 1dxz -0.005621 0.005180 0.006590 -0.004203 0.003162 0.001414 4C 1dyz 0.000738 0.003007 -0.003695 0.001747 -0.003284 0.004268 4C 1dx2y2 -0.010987 -0.002539 -0.003826 -0.005538 -0.011668 0.007978 4C 1dxy 0.004527 -0.017767 0.009061 0.004900 0.001323 -0.002414 4C 2dz2 0.134029 0.396909 -0.075660 -0.100996 -0.080400 -0.127302 4C 2dxz -0.119712 0.063402 0.334811 0.029029 0.587903 -0.491023 4C 2dyz -0.011448 0.160550 0.021739 -0.005965 0.101251 -0.111262 4C 2dx2y2 -0.120319 -0.379114 -0.100667 0.061758 -0.154614 0.401140 4C 2dxy -0.083019 -0.287995 0.186820 0.121117 0.181937 -0.031280 4C 1f0 0.009313 -0.000588 0.011617 0.004066 0.016308 -0.033962 4C 1f+1 0.012724 0.052703 -0.004062 -0.000479 0.010108 -0.020387 4C 1f-1 -0.005817 -0.001340 0.001799 -0.006570 -0.000355 0.021377 4C 1f+2 -0.015132 -0.014419 -0.016565 -0.007482 -0.025002 0.026754 4C 1f-2 0.004933 -0.003922 -0.012141 0.008953 -0.002140 0.009029 4C 1f+3 -0.003229 -0.005104 -0.022389 -0.001860 -0.007328 -0.010619 4C 1f-3 -0.001105 0.032474 -0.001763 -0.010320 0.021611 -0.028172 5C 1s -0.008048 -0.010037 0.003207 -0.011710 0.008681 0.004808 5C 2s -0.026523 -0.032041 0.010448 -0.038058 0.028183 0.014825 5C 3s 0.413649 0.376445 -0.180725 0.583395 -0.416016 -0.145771 5C 4s -1.400106 -0.921834 0.664192 -1.918528 1.467546 0.282439 5C 5s 0.500250 0.531339 0.164473 0.483283 -0.572552 -0.123398 5C 1pz -0.066624 0.222732 0.046028 0.051486 0.171812 -0.033899 5C 1px 0.067296 0.088495 0.017574 0.061441 -0.075870 -0.030005 5C 1py 0.001341 0.157157 0.022441 0.071583 0.094227 -0.017047 5C 2pz 0.000954 -0.446945 -0.075142 -0.167662 0.114844 0.085490 5C 2px -0.487657 -0.116765 0.363552 -0.774617 0.117985 0.144721 5C 2py 0.196973 -0.077699 -0.119000 0.179837 -0.710648 -0.092673 5C 3pz -0.177356 -0.060782 0.213583 -0.405460 -0.427687 -0.523038 5C 3px -1.065896 -0.548823 0.296072 -0.932401 0.661447 0.234810 5C 3py 0.542655 1.006452 -0.266881 1.230084 0.601855 0.421216 5C 1dz2 0.000423 0.002866 -0.004884 0.013202 0.002772 0.003428 5C 1dxz 0.016570 -0.000369 0.003855 -0.002244 -0.015807 -0.000160 5C 1dyz 0.000659 0.004162 -0.001331 -0.001676 -0.003306 -0.002793 5C 1dx2y2 0.002472 -0.007229 -0.000838 -0.007478 0.003308 0.000841 5C 1dxy -0.002573 -0.001484 0.004420 0.003405 -0.001260 -0.000812 5C 2dz2 -0.016243 -0.027245 -0.145283 0.239991 0.028434 0.064599 5C 2dxz 0.294942 0.126321 0.025347 0.082781 -0.337240 -0.070193 5C 2dyz 0.145617 0.133671 0.087241 -0.048255 -0.105091 -0.032612 5C 2dx2y2 -0.021041 -0.017013 0.255297 -0.413670 -0.000866 -0.003525 5C 2dxy -0.259628 -0.257113 -0.167907 0.041842 0.556243 0.090643 5C 1f0 -0.000126 0.011381 -0.004109 -0.000310 -0.012579 0.006805 5C 1f+1 0.017952 0.008503 -0.008262 0.028872 -0.014574 -0.020253 5C 1f-1 -0.007458 -0.008050 0.003962 0.002515 -0.000435 -0.005577 5C 1f+2 -0.000672 -0.011250 -0.004968 0.018750 0.001390 -0.005966 5C 1f-2 0.004251 -0.007699 -0.005460 -0.013280 0.013178 0.006668 5C 1f+3 0.015033 0.012806 -0.015735 0.040304 0.005724 0.013943 5C 1f-3 -0.032179 -0.006812 0.009788 -0.016137 0.037964 0.006704 6C 1s -0.007719 0.011198 0.002671 -0.001922 -0.015261 -0.006991 6C 2s -0.025598 0.035872 0.008860 -0.006498 -0.049486 -0.021323 6C 3s 0.408042 -0.435634 -0.139087 0.151193 0.728719 0.212456 6C 4s -1.402420 1.110371 0.482707 -0.599974 -2.474837 -0.450597 6C 5s 0.517427 -0.733223 0.093546 -0.172566 0.728214 -0.364545 6C 1pz 0.066811 0.217207 0.049083 -0.030894 0.157828 -0.149725 6C 1px -0.069950 0.095809 0.012667 -0.016325 -0.087066 -0.058444 6C 1py -0.004874 0.160703 0.043482 -0.049376 0.067748 -0.095420 6C 2pz 0.004865 -0.453768 0.002596 -0.096520 0.176970 0.211810 6C 2px 0.491661 -0.189007 -0.332948 0.600863 0.416202 0.215340 6C 2py -0.193938 -0.054301 -0.130394 0.149364 -0.793182 0.006440 6C 3pz 0.199533 -0.085984 -0.361484 0.336253 -0.086682 -0.664649 6C 3px 1.127256 -0.594782 -0.502030 0.580974 1.067765 0.331271 6C 3py -0.558859 1.054578 0.764165 -0.848999 -0.111428 0.084390 6C 1dz2 0.000822 -0.004994 -0.007881 0.009440 0.002807 -0.012893 6C 1dxz 0.016978 -0.000345 0.004670 -0.007195 0.014257 -0.002935 6C 1dyz 0.000495 -0.002129 -0.000121 -0.004004 0.003980 0.009216 6C 1dx2y2 0.002782 0.008465 0.001180 -0.003289 -0.006364 -0.006095 6C 1dxy -0.002677 -0.001451 0.005001 0.003042 0.001115 -0.001138 6C 2dz2 -0.013353 0.007706 -0.110072 0.188965 0.088740 -0.090475 6C 2dxz 0.301172 -0.135066 0.057336 -0.099378 0.359251 0.081796 6C 2dyz 0.150772 -0.129454 0.030263 -0.092181 0.085290 0.049456 6C 2dx2y2 -0.022154 0.046054 0.158012 -0.273213 -0.192673 0.021974 6C 2dxy -0.273153 0.257642 -0.149344 0.279860 -0.506127 -0.119323 6C 1f0 0.000019 0.008786 0.000822 0.012539 -0.014972 0.003829 6C 1f+1 -0.017543 0.012545 0.003589 -0.017532 -0.027847 -0.027657 6C 1f-1 0.007607 -0.004439 -0.005915 -0.004842 -0.000326 0.000967 6C 1f+2 0.000544 -0.005168 -0.001773 -0.018220 -0.005445 0.001743 6C 1f-2 -0.004763 -0.012332 0.006648 0.001950 0.019852 0.006816 6C 1f+3 -0.015409 0.017282 0.018314 -0.027465 -0.013126 0.013859 6C 1f-3 0.032485 -0.006748 -0.001936 -0.005106 0.048081 0.005091 7C 1s -0.004453 0.012126 0.003206 -0.002391 0.011855 -0.011028 7C 2s -0.014859 0.039660 0.010382 -0.007459 0.038524 -0.034854 7C 3s 0.226176 -0.650617 -0.157148 0.065154 -0.581815 0.448735 7C 4s -0.781759 2.312842 0.570664 -0.149827 1.991779 -1.151404 7C 5s 0.610342 -1.053451 -0.378141 0.403084 -0.477935 0.861410 7C 1pz -0.025554 0.033352 0.032101 0.036004 -0.136112 0.043869 7C 1px 0.053512 -0.027620 0.027285 0.017939 0.025395 -0.019731 7C 1py 0.036801 -0.036729 -0.039677 -0.074529 0.192550 -0.064043 7C 2pz 0.241493 -0.834655 -0.070121 0.078261 -0.384516 0.401783 7C 2px -0.250952 -0.024144 -0.480722 -0.446361 -0.016560 0.160666 7C 2py 0.031698 -0.462709 -0.129453 0.032506 -0.634907 0.415301 7C 3pz 0.115510 -0.249778 0.611906 -0.602893 -0.379424 -0.275010 7C 3px -0.514754 0.421327 -0.056913 -0.164231 -1.042277 0.675605 7C 3py -0.103796 0.099201 0.297035 -0.618472 -0.209633 -0.047647 7C 1dz2 0.003602 0.000408 -0.005202 0.004916 -0.004556 -0.000149 7C 1dxz -0.005059 -0.005977 0.002351 -0.003645 -0.005843 0.000542 7C 1dyz 0.001380 -0.001546 -0.003982 -0.001383 0.004662 -0.006578 7C 1dx2y2 -0.011417 0.006311 -0.002488 -0.007158 0.011621 0.000314 7C 1dxy 0.004058 0.010642 0.015121 0.009095 0.000376 0.003380 7C 2dz2 0.134303 -0.309004 -0.196449 -0.186563 0.026378 0.096605 7C 2dxz -0.138348 -0.234011 0.252656 0.197119 -0.612597 0.319449 7C 2dyz -0.011802 -0.156620 -0.032898 -0.013249 -0.106859 0.102401 7C 2dx2y2 -0.113125 0.392727 0.020537 0.073987 0.233031 -0.241905 7C 2dxy -0.087972 0.159763 0.247763 0.224973 -0.125814 0.056206 7C 1f0 -0.008214 0.007447 -0.012235 -0.009845 0.018899 -0.021226 7C 1f+1 -0.012881 0.047237 0.021499 0.008075 0.018281 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2dz2 -0.028481 -0.170003 -0.040773 -0.034138 -0.027987 0.062092 32O 2dxz 0.029617 -0.039820 -0.041874 0.040921 -0.047709 0.095222 32O 2dyz -0.037179 -0.120458 0.015821 -0.056211 0.038297 0.010327 32O 2dx2y2 -0.109444 -0.119384 -0.025308 -0.051836 -0.061630 -0.027495 32O 2dxy 0.124988 0.189508 0.071934 0.044503 0.103806 -0.074737 32O 1f0 0.000797 -0.000795 -0.001093 0.001053 -0.001264 0.004673 32O 1f+1 -0.000797 -0.000055 0.001021 -0.001010 0.000297 -0.002870 32O 1f-1 -0.001348 -0.005927 -0.001248 -0.001322 -0.000344 0.005177 32O 1f+2 -0.000528 0.001513 0.000622 -0.000500 0.000130 -0.003718 32O 1f-2 0.000053 0.001051 -0.001941 0.002507 -0.002767 0.003588 32O 1f+3 -0.000359 0.000416 0.000914 -0.000778 0.000295 -0.002232 32O 1f-3 0.001706 0.001016 0.001285 -0.000353 0.001433 -0.001713 33O 1s 0.002415 -0.001318 -0.003104 -0.003707 0.005837 -0.000496 33O 2s 0.006746 -0.007192 -0.007934 -0.010028 0.012462 0.001789 33O 3s -0.025472 0.099627 0.006097 0.016775 0.043401 -0.069067 33O 4s 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-0.002401 -0.000668 -0.001344 0.001672 -0.001980 33O 2dz2 0.046145 -0.012190 -0.084425 -0.006893 0.024694 0.160032 33O 2dxz -0.018740 0.172014 -0.059822 0.015330 0.097556 0.066771 33O 2dyz -0.040158 -0.038257 0.055553 -0.034206 -0.045717 0.037083 33O 2dx2y2 0.082314 0.041049 -0.106937 0.130365 0.010962 0.143184 33O 2dxy -0.001346 -0.062880 0.020858 -0.082138 0.130095 -0.113570 33O 1f0 -0.003375 0.005506 0.001231 0.000008 -0.000247 0.001480 33O 1f+1 -0.001643 0.004136 -0.001240 -0.000052 0.003441 -0.003865 33O 1f-1 -0.001074 0.002108 0.001706 0.001083 0.001425 -0.002992 33O 1f+2 0.003336 -0.009116 0.000861 0.002117 -0.007023 0.004245 33O 1f-2 -0.001026 0.003360 -0.000179 0.002148 -0.000523 -0.000031 33O 1f+3 0.002221 -0.002990 -0.001547 0.002388 -0.002592 0.001802 33O 1f-3 -0.001919 0.001756 0.000284 0.000759 -0.001584 -0.000499 34O 1s 0.002856 -0.005641 0.001878 -0.003770 0.006535 0.001744 34O 2s 0.007575 -0.014890 0.005675 -0.008697 0.019915 0.005068 34O 3s -0.028299 0.042298 -0.011842 -0.018041 -0.108184 -0.021772 34O 4s -0.103591 0.132455 -0.075599 0.302963 0.107442 -0.017448 34O 5s 1.364934 -0.912507 -0.804335 0.947035 1.111637 0.197040 34O 1pz 0.004092 0.005392 0.041233 -0.029935 0.034448 0.059555 34O 1px -0.021249 0.031623 0.007833 0.009453 -0.043946 0.002259 34O 1py 0.017151 0.023543 -0.017716 0.041715 -0.040907 0.035930 34O 2pz 0.025167 0.013289 0.003625 -0.025461 0.023403 -0.020641 34O 2px 0.035216 -0.037959 -0.145379 0.236213 0.104923 -0.012620 34O 2py -0.012759 0.069487 0.048570 -0.051271 -0.037275 0.012787 34O 3pz 0.203164 -0.062261 0.029361 -0.026521 0.160755 0.146610 34O 3px 1.057935 -0.441012 -0.339579 0.472028 1.229715 0.387047 34O 3py -0.570912 0.068371 0.003796 -0.009418 -0.639209 -0.443049 34O 1dz2 0.001141 -0.000352 0.000098 0.002301 0.001219 0.002288 34O 1dxz -0.005162 -0.003125 -0.002395 0.001352 -0.005040 0.000594 34O 1dyz 0.002224 0.001922 0.001842 -0.001748 0.001154 -0.000722 34O 1dx2y2 -0.000148 -0.001566 0.001974 -0.002275 -0.000471 0.002562 34O 1dxy 0.004140 -0.002758 -0.000354 0.000286 0.004236 0.001977 34O 2dz2 -0.096701 -0.084385 0.106495 0.120696 0.028074 0.268105 34O 2dxz -0.064251 -0.049765 -0.003479 0.019588 -0.093391 0.081254 34O 2dyz 0.087020 0.021134 -0.088549 -0.053947 -0.042856 -0.121210 34O 2dx2y2 0.073141 -0.053867 -0.014727 0.143144 0.087546 0.216567 34O 2dxy -0.004557 -0.009849 -0.064826 -0.062385 -0.112641 -0.031426 34O 1f0 0.000583 -0.002160 -0.000074 -0.000218 0.000654 0.000809 34O 1f+1 -0.004769 0.003000 0.002434 -0.002660 -0.006045 -0.001220 34O 1f-1 -0.000258 -0.002316 -0.000297 0.002668 0.000022 0.001158 34O 1f+2 -0.001930 0.002554 0.002598 -0.001217 0.002118 -0.001190 34O 1f-2 0.002404 -0.002800 0.000046 0.000159 0.001110 0.001210 34O 1f+3 -0.006321 0.002137 0.000759 -0.003429 -0.011796 -0.004545 34O 1f-3 0.002065 -0.006482 -0.000547 0.003099 0.005320 0.002283 35O 1s -0.002552 -0.000845 0.002483 0.003708 -0.007758 0.002369 35O 2s -0.006603 -0.005595 0.004992 0.009681 -0.021522 0.008415 35O 3s 0.007924 0.087918 0.029298 -0.008340 0.078906 -0.067514 35O 4s 0.128363 -0.373231 -0.304432 -0.214023 0.100411 0.191967 35O 5s -0.041883 -0.649393 -0.322554 -0.448888 -1.124857 0.305432 35O 1pz -0.014703 -0.035678 0.032021 0.014205 -0.048326 -0.012212 35O 1px 0.013479 -0.018893 -0.014261 -0.018727 0.048679 -0.034922 35O 1py 0.009873 0.002294 0.035454 0.031170 -0.005020 0.061001 35O 2pz 0.010678 -0.055909 -0.010123 -0.024965 -0.063160 0.010193 35O 2px 0.110676 -0.204438 -0.182605 -0.131980 -0.013186 0.073603 35O 2py 0.066040 -0.104438 -0.055922 -0.070574 -0.014241 0.040973 35O 3pz -0.330084 0.094336 0.010579 0.041537 -0.425257 0.451682 35O 3px -0.324943 -0.463934 -0.213040 -0.280072 -0.986497 0.415089 35O 3py -0.264743 -0.201246 -0.198040 -0.103892 -0.601389 0.307900 35O 1dz2 0.000294 -0.001996 -0.001805 -0.003076 0.000476 -0.002593 35O 1dxz 0.002400 0.001808 -0.000217 -0.000198 0.005768 -0.003203 35O 1dyz 0.000936 0.001762 -0.002419 -0.001206 0.001659 -0.001435 35O 1dx2y2 0.000853 0.001358 0.003023 0.001997 0.001257 0.001333 35O 1dxy -0.000611 0.001841 0.000906 0.000326 0.000517 -0.001930 35O 2dz2 -0.019913 -0.052844 0.131477 -0.071628 0.076654 -0.195344 35O 2dxz 0.031363 -0.092658 0.005846 -0.008058 0.021500 0.012881 35O 2dyz 0.004682 -0.003073 -0.111508 0.112599 -0.042431 0.153955 35O 2dx2y2 0.007055 -0.031505 0.033221 -0.059738 -0.021455 -0.023840 35O 2dxy -0.032569 -0.143791 0.011301 -0.097707 -0.006531 -0.034289 35O 1f0 0.000514 -0.000003 -0.000835 -0.001550 0.003620 -0.001133 35O 1f+1 0.000029 0.003368 0.002383 -0.000442 0.006052 -0.006354 35O 1f-1 0.000526 0.004368 0.001846 -0.000814 0.002820 -0.004404 35O 1f+2 -0.000169 -0.003721 -0.001393 0.001153 -0.003081 0.002078 35O 1f-2 0.000642 0.001152 -0.001894 0.000635 -0.001330 0.000329 35O 1f+3 -0.000994 0.001617 -0.000175 -0.000562 0.004395 -0.000033 35O 1f-3 -0.000019 0.006699 0.004260 0.002168 0.004949 -0.004594 318 319 320 321 322 323 1.58371 1.58644 1.58915 1.58997 1.59593 1.61034 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000144 -0.001237 0.002314 -0.000734 0.000931 0.000153 0Cu 2s -0.000122 0.004010 -0.005295 0.001607 -0.000304 0.000813 0Cu 3s -0.002135 -0.009966 0.022267 -0.007156 0.012020 0.003440 0Cu 4s 0.005136 -0.029753 0.019709 -0.003229 -0.017729 -0.013450 0Cu 5s -0.089596 0.344002 -0.180574 0.007000 0.272176 0.217224 0Cu 6s -0.196659 0.169249 -0.191262 0.056874 0.474393 -0.069918 0Cu 1pz -0.019228 -0.007023 0.009602 -0.006406 0.012962 0.001428 0Cu 1px -0.014131 0.003761 -0.004071 -0.001864 0.009784 0.000655 0Cu 1py 0.028258 -0.004314 0.010933 -0.003539 0.005493 0.001049 0Cu 2pz 0.068533 0.024476 -0.034497 0.022712 -0.047242 -0.005313 0Cu 2px 0.049709 -0.012251 0.013184 0.006341 -0.033207 -0.002785 0Cu 2py -0.101628 0.015845 -0.038779 0.011948 -0.017626 -0.003909 0Cu 3pz -0.083940 -0.024029 0.044318 -0.026219 0.064871 0.008092 0Cu 3px -0.055641 0.004989 -0.004232 -0.004104 0.027528 0.008835 0Cu 3py 0.131255 -0.024282 0.046933 -0.008136 0.005535 0.006780 0Cu 1dz2 0.006893 0.008053 0.000497 0.012870 -0.014714 0.015607 0Cu 1dxz 0.009336 0.003915 -0.006294 0.003030 -0.020121 0.002010 0Cu 1dyz -0.018050 0.026366 0.023366 0.051734 -0.018294 -0.004286 0Cu 1dx2y2 -0.003946 -0.000865 0.012926 0.001556 0.020814 0.008685 0Cu 1dxy -0.015263 0.006727 0.026144 0.019475 0.036905 0.004749 0Cu 2dz2 0.003026 0.000271 0.000514 0.001610 -0.011938 0.010943 0Cu 2dxz 0.009693 0.001965 -0.005916 0.001971 -0.023482 0.003904 0Cu 2dyz -0.008521 0.007359 0.004819 0.014084 -0.008886 0.013652 0Cu 2dx2y2 -0.002597 0.000951 0.004010 0.000229 0.023894 0.005916 0Cu 2dxy -0.013850 0.003909 0.002554 0.004686 0.009199 0.006148 0Cu 3dz2 -0.015032 0.007805 0.008181 -0.012982 0.120567 -0.090337 0Cu 3dxz -0.090677 -0.009069 0.045993 -0.030272 0.214303 -0.025501 0Cu 3dyz 0.122600 -0.063907 -0.034318 -0.131213 0.102370 -0.051941 0Cu 3dx2y2 0.034774 -0.022873 -0.041533 0.008183 -0.232594 -0.043785 0Cu 3dxy 0.146817 -0.041025 -0.039690 -0.047334 -0.135906 -0.037955 0Cu 4pz -0.028694 -0.120501 0.021627 -0.083745 0.074017 0.047944 0Cu 4px -0.043630 0.083720 -0.141217 -0.042266 0.085859 -0.107222 0Cu 4py 0.093221 0.075815 -0.054375 -0.106776 0.049104 -0.049324 0Cu 4dz2 0.171893 -0.021092 -0.494123 -0.392266 0.216027 0.040143 0Cu 4dxz -0.168492 0.242681 -0.250056 0.055342 0.406230 -0.038790 0Cu 4dyz 0.211660 -0.705888 -0.846134 -1.353821 0.311500 -0.146275 0Cu 4dx2y2 -0.060281 -0.534258 0.209439 -0.339157 -0.296108 -0.382864 0Cu 4dxy 0.265710 -0.424849 -0.276849 -0.671075 -0.123150 -0.193358 0Cu 1f0 0.006232 -0.000714 0.000592 -0.000096 -0.000710 0.000854 0Cu 1f+1 0.000427 0.000383 -0.000249 0.000467 -0.000232 -0.001668 0Cu 1f-1 0.001329 -0.001678 0.003066 -0.000835 0.003099 0.001318 0Cu 1f+2 0.005545 0.000131 -0.000544 0.000027 -0.001398 0.001326 0Cu 1f-2 0.001379 -0.000292 0.001805 0.001087 0.000332 -0.001510 0Cu 1f+3 -0.001957 0.000176 0.000121 -0.000697 0.001259 0.000412 0Cu 1f-3 0.000012 -0.000086 -0.001148 -0.000313 -0.000316 0.001479 1Cu 1s 0.000338 0.001393 -0.001983 0.001186 -0.001025 0.000182 1Cu 2s 0.000101 -0.002774 0.004914 -0.002826 0.000367 0.000738 1Cu 3s 0.004709 0.014071 -0.018445 0.011240 -0.013166 0.003695 1Cu 4s -0.009906 0.004272 -0.022026 0.013360 0.019737 -0.013212 1Cu 5s 0.150523 -0.021127 0.202264 -0.133272 -0.306383 0.217696 1Cu 6s 0.192636 -0.149887 0.186954 -0.085584 -0.464550 -0.067176 1Cu 1pz -0.018022 -0.005087 0.011483 -0.001956 0.011946 -0.001509 1Cu 1px -0.012928 0.001863 -0.001706 0.003835 0.009469 -0.000835 1Cu 1py 0.025223 -0.008095 0.009051 -0.003006 0.004924 -0.000696 1Cu 2pz 0.064495 0.018650 -0.040727 0.007148 -0.043547 0.005600 1Cu 2px 0.045759 -0.006103 0.005344 -0.012578 -0.032191 0.003411 1Cu 2py -0.090969 0.028543 -0.031881 0.011124 -0.015696 0.002661 1Cu 3pz -0.080820 -0.028004 0.046569 -0.010121 0.058938 -0.008365 1Cu 3px -0.053676 0.003464 -0.000638 0.004828 0.027089 -0.009390 1Cu 3py 0.118742 -0.031773 0.035749 -0.018511 0.004023 -0.005382 1Cu 1dz2 -0.006119 0.003933 0.011668 0.006359 0.012901 0.015723 1Cu 1dxz -0.012160 0.001327 0.008520 -0.003696 0.021970 0.001923 1Cu 1dyz 0.017603 0.018571 0.032923 0.036382 0.016053 -0.004546 1Cu 1dx2y2 0.002513 0.003954 -0.005943 0.011062 -0.021029 0.009354 1Cu 1dxy 0.020047 0.009799 0.004174 0.028057 -0.036898 0.005131 1Cu 2dz2 -0.003561 0.002461 0.000287 -0.001050 0.011446 0.010865 1Cu 2dxz -0.010026 0.000369 0.005769 -0.003267 0.023190 0.003959 1Cu 2dyz 0.006626 0.002751 0.006787 0.004399 0.007869 0.013793 1Cu 2dx2y2 0.002315 -0.001962 -0.002410 0.003600 -0.023639 0.006121 1Cu 2dxy 0.013245 -0.000190 0.002172 0.002498 -0.008892 0.006295 1Cu 3dz2 0.015881 -0.011014 -0.007686 0.009840 -0.117079 -0.091964 1Cu 3dxz 0.101633 -0.000819 -0.055781 0.017610 -0.218115 -0.025027 1Cu 3dyz -0.116292 -0.026408 -0.080163 -0.049892 -0.096668 -0.055471 1Cu 3dx2y2 -0.032440 0.003743 0.023891 -0.031141 0.233109 -0.047415 1Cu 3dxy -0.160484 -0.004727 -0.025524 -0.045405 0.135457 -0.041390 1Cu 4pz -0.030699 0.056895 0.146343 0.010629 0.116439 -0.049332 1Cu 4px -0.016766 0.044943 -0.062919 0.129304 0.077266 0.105367 1Cu 4py 0.119131 -0.053646 0.038174 0.132303 0.044368 0.053566 1Cu 4dz2 -0.167406 -0.287959 -0.048979 -0.545353 -0.187967 0.038639 1Cu 4dxz 0.234209 -0.170419 0.200444 -0.160813 -0.468213 -0.044061 1Cu 4dyz -0.227097 -0.672541 -0.830576 -1.237640 -0.261434 -0.153335 1Cu 4dx2y2 -0.006879 0.001557 -0.532336 0.009125 0.346941 -0.374102 1Cu 4dxy -0.366049 -0.199417 -0.542229 -0.561269 0.160169 -0.201865 1Cu 1f0 0.005557 -0.000197 0.000536 -0.000456 -0.000563 -0.000829 1Cu 1f+1 0.000095 0.000281 -0.000491 0.000021 -0.000190 0.001699 1Cu 1f-1 0.000902 -0.001769 0.002324 -0.001307 0.002690 -0.001284 1Cu 1f+2 0.005217 0.000415 -0.000235 0.000150 -0.001105 -0.001327 1Cu 1f-2 0.000817 -0.000791 0.000221 -0.001446 0.000282 0.001554 1Cu 1f+3 -0.001790 -0.000298 0.000401 0.000400 0.001088 -0.000412 1Cu 1f-3 0.000349 0.000918 -0.000264 0.000600 -0.000206 -0.001499 2C 1s -0.002134 -0.001477 -0.016755 -0.014032 -0.005710 -0.007755 2C 2s -0.007837 -0.003228 -0.048732 -0.042314 -0.015357 -0.024301 2C 3s 0.078756 0.075838 0.636190 0.537771 0.215270 0.258869 2C 4s -0.198950 -0.183978 -1.702423 -1.402687 -0.646422 -0.514183 2C 5s -0.813015 2.837827 4.996949 4.625228 1.331029 2.723413 2C 1pz -0.017307 0.098025 -0.310006 -0.138505 -0.129641 0.143121 2C 1px -0.111654 0.020452 0.101658 -0.191391 -0.254550 0.136585 2C 1py 0.090384 -0.227050 -0.062616 0.009567 -0.020424 -0.310413 2C 2pz -0.039401 -0.296073 1.058021 0.403426 0.445735 -0.430116 2C 2px 0.392939 -0.072216 -0.350318 0.604610 0.931236 -0.484673 2C 2py -0.337084 0.810968 0.318635 -0.013287 0.125326 1.120466 2C 3pz -0.324834 0.853294 0.516848 0.615904 0.045573 0.781011 2C 3px -0.216819 0.239637 0.221400 -0.169929 -0.289309 0.334055 2C 3py 0.159252 -0.037452 0.712089 0.759348 0.245743 -0.154753 2C 1dz2 -0.002217 0.008094 0.005362 0.001810 0.005774 0.016321 2C 1dxz -0.009776 0.009964 -0.000211 -0.007121 -0.017826 0.022070 2C 1dyz 0.004957 -0.007470 0.001282 0.008656 0.010570 -0.013648 2C 1dx2y2 0.004910 -0.004189 -0.002504 0.009467 0.008252 -0.007138 2C 1dxy -0.002063 -0.009849 0.013140 -0.004030 -0.013398 -0.007813 2C 2dz2 -0.142683 0.183350 0.221024 0.050587 0.070794 0.178102 2C 2dxz -0.104608 0.243825 0.163201 -0.055470 0.022293 0.290788 2C 2dyz 0.108565 -0.189937 0.264183 0.216789 0.365802 -0.264770 2C 2dx2y2 0.070765 -0.072344 -0.222933 0.040923 0.060233 -0.193287 2C 2dxy 0.027468 -0.201429 0.226253 -0.060235 -0.011259 -0.208352 2C 1f0 0.009618 -0.007120 -0.035701 -0.005098 0.001451 0.004493 2C 1f+1 0.009819 -0.030280 0.004070 -0.008321 -0.005710 -0.024533 2C 1f-1 -0.005771 -0.007404 -0.065326 -0.054417 -0.039073 0.003378 2C 1f+2 -0.002229 0.020093 0.036710 0.012465 -0.001327 0.042815 2C 1f-2 -0.002076 -0.004942 -0.062351 -0.046419 -0.037305 0.003982 2C 1f+3 -0.002892 0.014299 0.031654 0.024488 0.027242 0.013919 2C 1f-3 0.012237 -0.023611 -0.046272 -0.016575 -0.001277 -0.046375 3C 1s 0.013377 0.008296 0.012204 0.010969 0.000448 0.007670 3C 2s 0.037776 0.026313 0.035262 0.031817 0.000271 0.024304 3C 3s -0.484930 -0.302848 -0.466740 -0.433696 -0.037292 -0.196994 3C 4s 1.279996 0.776596 1.229128 1.110901 0.206577 0.181564 3C 5s -2.477000 -1.232039 -4.823897 -4.994238 -1.532741 -2.301568 3C 1pz 0.100316 -0.139960 0.065204 0.175483 0.120054 0.326001 3C 1px 0.069404 -0.256000 0.254644 -0.044469 -0.058037 0.137861 3C 1py -0.281047 -0.232916 -0.086807 -0.122743 0.011604 0.254010 3C 2pz -0.465793 0.484020 -0.298896 -0.666487 -0.387544 -1.222365 3C 2px -0.402157 0.920926 -0.896808 0.111497 0.259641 -0.562989 3C 2py 1.069942 0.684290 0.317791 0.405136 -0.044734 -0.720938 3C 3pz -0.316084 -0.508211 -0.470884 -0.396099 0.056034 0.317263 3C 3px -0.254660 -0.477377 -0.124397 -0.506335 -0.157181 0.047724 3C 3py -0.020963 -0.294281 0.829223 0.858894 0.391053 0.867285 3C 1dz2 0.003741 0.014417 -0.005729 0.010678 0.003304 0.001531 3C 1dxz 0.000459 -0.003002 0.008679 -0.006858 -0.013303 -0.004255 3C 1dyz 0.010249 0.009426 0.000066 -0.003694 -0.008171 -0.022920 3C 1dx2y2 0.004401 -0.020870 0.012577 0.004427 -0.002048 0.034835 3C 1dxy -0.005886 0.005411 0.003173 0.001884 0.008359 -0.000813 3C 2dz2 0.113131 0.118271 -0.103016 0.096284 0.062736 -0.099397 3C 2dxz -0.245250 -0.076303 0.045036 -0.189699 -0.068399 -0.127837 3C 2dyz 0.373192 0.294160 0.072251 -0.000477 -0.098908 -0.390876 3C 2dx2y2 0.236736 -0.348476 0.349049 0.224510 0.106396 0.417606 3C 2dxy 0.360168 -0.012134 0.126068 0.082875 -0.047936 -0.028149 3C 1f0 -0.018890 -0.034836 -0.000330 -0.017726 -0.005052 0.036695 3C 1f+1 0.049113 0.002108 0.037475 0.045509 0.016515 0.043187 3C 1f-1 0.020416 0.004725 0.012362 0.011978 0.006133 -0.026461 3C 1f+2 -0.077974 -0.033208 -0.050232 -0.051975 -0.004501 0.019381 3C 1f-2 -0.023316 0.006677 -0.023773 -0.026881 -0.004346 -0.031120 3C 1f+3 0.037924 -0.013187 0.060872 0.034938 0.003176 0.015239 3C 1f-3 0.007202 0.010984 -0.002305 -0.014759 -0.012064 -0.017383 4C 1s -0.000208 0.006110 0.029383 0.019455 0.017350 -0.001382 4C 2s -0.001045 0.021281 0.094114 0.062577 0.054704 -0.002583 4C 3s 0.006708 -0.434462 -1.298901 -0.947320 -0.569879 -0.127169 4C 4s 0.006208 1.701526 3.884104 3.175906 1.287901 0.560650 4C 5s 0.733408 0.016519 -0.302022 1.188697 -0.736711 -0.263152 4C 1pz 0.096485 -0.104214 0.060361 0.084844 -0.020993 -0.011735 4C 1px 0.115454 -0.062461 0.024849 0.076739 0.099635 -0.042961 4C 1py -0.160241 0.232460 -0.053392 -0.085055 -0.049789 0.186775 4C 2pz -0.211570 0.400205 0.829782 0.451588 0.539931 0.064037 4C 2px -0.106332 0.027259 0.084236 -0.316690 -0.282139 0.105235 4C 2py 0.169330 -0.127333 0.654640 0.366559 0.295480 -0.301152 4C 3pz -0.149998 2.343612 2.806802 3.739645 0.440089 2.034228 4C 3px -0.223738 0.010087 0.771768 0.490213 -0.754753 0.331119 4C 3py -0.723856 2.036239 1.756859 2.112447 -0.221292 1.545269 4C 1dz2 -0.009430 0.013699 -0.001436 -0.007518 -0.001000 0.002290 4C 1dxz -0.005290 0.002297 -0.005874 -0.007786 -0.002747 -0.000552 4C 1dyz 0.003099 -0.004856 0.014571 0.012186 0.004393 0.008136 4C 1dx2y2 -0.008470 0.016150 0.009909 0.003286 -0.001166 -0.002705 4C 1dxy 0.003188 0.008389 0.002383 0.009100 0.006282 0.001917 4C 2dz2 -0.088048 -0.116369 -0.354578 -0.182046 -0.252242 -0.145856 4C 2dxz 0.166798 -0.209840 -0.471533 -0.350375 0.068596 -0.258589 4C 2dyz 0.084810 0.011481 -0.100803 0.009508 -0.134528 0.055091 4C 2dx2y2 -0.063892 0.338373 0.635766 0.462677 0.192574 0.291308 4C 2dxy 0.057272 0.187000 0.246729 0.184411 0.191481 0.138208 4C 1f0 0.010072 -0.020541 -0.019140 -0.021347 -0.001600 -0.004860 4C 1f+1 0.007378 -0.035221 -0.063362 -0.038826 -0.022838 -0.009167 4C 1f-1 -0.001086 -0.002937 0.005752 0.003043 0.019329 -0.002254 4C 1f+2 0.001895 0.017562 0.044282 0.048359 0.012860 0.008514 4C 1f-2 -0.012536 0.004535 0.016948 -0.009508 -0.003977 0.001616 4C 1f+3 0.000476 -0.001530 0.021739 0.005215 -0.000371 -0.000571 4C 1f-3 -0.013093 -0.007062 -0.047316 -0.037412 -0.011773 -0.008474 5C 1s -0.025265 -0.007789 -0.020881 -0.021092 -0.006506 0.010275 5C 2s -0.080472 -0.023933 -0.067459 -0.068627 -0.020510 0.031123 5C 3s 1.075751 0.295209 0.985244 1.074661 0.171002 -0.283062 5C 4s -3.091408 -0.890763 -3.086754 -3.615999 -0.204670 0.803344 5C 5s 1.338809 -1.470687 0.322869 -0.723331 0.999143 0.037041 5C 1pz 0.124298 0.197689 -0.046579 -0.102075 -0.084015 -0.219606 5C 1px -0.044453 0.073811 -0.039364 -0.002493 0.052778 -0.066971 5C 1py 0.051350 0.150709 -0.011195 -0.007207 -0.058101 -0.035567 5C 2pz -0.799981 -0.224997 -0.347802 -0.249469 0.182389 0.458990 5C 2px -0.382624 -0.200803 -0.104111 -0.293166 -0.294308 0.223270 5C 2py 1.004680 -0.136635 0.629885 0.652934 -0.037980 -0.029142 5C 3pz -0.053695 -0.060255 -2.114760 -2.387869 -0.513189 -1.401418 5C 3px 0.692560 -0.758043 -0.810711 -1.682005 -0.873663 -0.757038 5C 3py 0.405360 1.310661 3.102294 3.745299 0.575659 1.860103 5C 1dz2 0.002438 -0.018942 0.015769 0.011491 0.008141 -0.005172 5C 1dxz -0.002640 -0.003951 0.000224 0.007121 0.005548 -0.006760 5C 1dyz 0.011648 0.015097 0.008147 0.012550 -0.001862 0.007462 5C 1dx2y2 -0.006605 -0.011626 -0.004093 -0.004640 0.005550 0.001390 5C 1dxy 0.000346 -0.001511 0.000149 0.000597 0.002800 0.004107 5C 2dz2 0.259394 -0.026962 0.288553 0.324335 -0.011867 0.081670 5C 2dxz 0.294248 0.088792 0.344552 0.413521 0.061153 0.110843 5C 2dyz -0.172981 0.103183 0.069690 0.165392 0.042846 0.062570 5C 2dx2y2 -0.796494 0.013001 -0.554527 -0.601311 0.090304 -0.285588 5C 2dxy -0.084345 -0.143440 -0.182250 -0.284473 -0.080092 -0.067045 5C 1f0 0.046474 0.005782 0.014649 0.030162 -0.003519 -0.004046 5C 1f+1 0.033194 0.024911 0.031142 0.028918 -0.006441 -0.006205 5C 1f-1 -0.006749 -0.011119 0.005783 -0.006523 -0.002046 -0.000899 5C 1f+2 0.017509 -0.013968 0.015162 0.000877 0.001738 -0.000103 5C 1f-2 -0.024684 -0.007649 -0.037991 -0.030150 0.010771 0.000613 5C 1f+3 0.041038 0.001536 0.029726 0.044834 0.003693 -0.006255 5C 1f-3 -0.039276 -0.004961 -0.047414 -0.054422 -0.009451 0.009815 6C 1s 0.024620 -0.013994 -0.008532 -0.025436 0.006437 0.010599 6C 2s 0.078691 -0.044344 -0.027299 -0.082621 0.020280 0.032186 6C 3s -1.075943 0.606450 0.425171 1.259502 -0.171026 -0.298400 6C 4s 3.145906 -1.846375 -1.486786 -4.083006 0.206003 0.852084 6C 5s -1.474975 -0.578502 -1.371794 -0.066327 -0.879515 0.010771 6C 1pz 0.079727 -0.170459 -0.047375 0.120499 -0.087198 0.217873 6C 1px -0.048029 -0.016428 -0.038765 0.051305 0.051906 0.064575 6C 1py 0.026514 -0.122369 -0.069509 0.034054 -0.057829 0.034792 6C 2pz -0.714507 0.403949 0.130356 0.329597 0.192131 -0.461886 6C 2px -0.536689 0.175775 0.212963 0.206550 -0.309913 -0.233667 6C 2py 1.017765 -0.173851 -0.094070 -0.803375 -0.039195 0.042930 6C 3pz -0.152970 0.827817 0.758704 2.974807 -0.632832 1.385364 6C 3px 0.556650 0.369674 1.036054 1.476939 -0.932935 0.766151 6C 3py 0.417023 -2.021996 -1.787433 -4.317004 0.756691 -1.840881 6C 1dz2 -0.008111 -0.006130 -0.006975 0.021016 -0.007864 -0.005285 6C 1dxz 0.002199 -0.005292 0.001980 0.003584 -0.006021 -0.006847 6C 1dyz -0.008734 0.013102 0.011665 0.011029 0.001591 0.007324 6C 1dx2y2 0.004395 -0.010999 -0.005818 -0.003250 -0.005637 0.001630 6C 1dxy -0.000536 -0.001220 -0.001024 0.000778 -0.003854 0.003939 6C 2dz2 -0.314477 0.139148 0.094475 0.406177 -0.000255 0.073793 6C 2dxz -0.271433 0.150688 0.152531 0.446945 -0.066688 0.110021 6C 2dyz 0.201844 0.023465 0.117403 0.128795 -0.036759 0.068588 6C 2dx2y2 0.872361 -0.299111 -0.172133 -0.763631 -0.065004 -0.267951 6C 2dxy 0.016802 -0.083614 -0.147521 -0.227267 0.073334 -0.074297 6C 1f0 0.043507 -0.016983 -0.019595 -0.023580 -0.004460 0.004314 6C 1f+1 0.033022 -0.024086 -0.014336 -0.037099 -0.005505 0.006879 6C 1f-1 -0.005234 0.008362 0.013192 -0.003711 -0.001582 0.001088 6C 1f+2 0.022349 0.002676 0.013317 -0.015371 0.002367 0.000774 6C 1f-2 -0.021550 0.018827 0.006096 0.044220 0.010206 -0.001092 6C 1f+3 0.047072 -0.023038 -0.021083 -0.045473 0.003762 0.007025 6C 1f-3 -0.040410 0.017465 0.017058 0.062702 -0.009417 -0.010152 7C 1s 0.003553 0.018979 0.002630 0.029731 -0.018997 -0.001475 7C 2s 0.011989 0.061975 0.009385 0.095014 -0.060089 -0.002868 7C 3s -0.169110 -0.948712 -0.253151 -1.335771 0.657158 -0.123548 7C 4s 0.522243 3.005550 1.174297 4.145606 -1.590252 0.546948 7C 5s -0.987199 -0.622989 1.000233 0.727602 0.737561 -0.263295 7C 1pz 0.117901 0.054432 0.018258 -0.098798 -0.023211 0.012114 7C 1px 0.129452 0.055799 -0.022586 -0.085979 0.096111 0.045778 7C 1py -0.202252 -0.161800 -0.073951 0.114087 -0.041752 -0.189606 7C 2pz -0.338441 -0.764316 -0.123846 -0.706692 0.590732 -0.060111 7C 2px -0.118693 -0.178282 0.298716 0.140217 -0.230316 -0.105445 7C 2py 0.150869 -0.277636 0.124776 -0.619589 0.326006 0.308339 7C 3pz -0.326061 -2.447087 -2.430927 -3.893552 0.694955 -2.038380 7C 3px -0.223499 -0.582351 0.055425 -0.702853 -0.652288 -0.348116 7C 3py -0.949842 -2.117260 -1.591894 -2.163769 -0.023676 -1.559403 7C 1dz2 0.011807 0.013595 0.000759 -0.008328 0.001398 0.002705 7C 1dxz 0.007141 0.000395 -0.002143 -0.009557 0.003739 -0.000759 7C 1dyz -0.004258 0.003154 0.000030 0.017568 -0.005287 0.008027 7C 1dx2y2 0.013639 0.016858 0.004021 0.004392 0.000662 -0.002725 7C 1dxy -0.002565 0.004084 0.009094 0.006959 -0.007079 0.001823 7C 2dz2 0.067594 -0.266073 -0.019606 -0.348377 0.288060 -0.135823 7C 2dxz -0.210282 -0.459331 -0.117620 -0.387920 -0.049101 -0.269628 7C 2dyz -0.090874 -0.062026 0.065105 -0.049121 0.131648 0.055070 7C 2dx2y2 0.130668 0.586377 0.180678 0.624280 -0.241983 0.290304 7C 2dxy -0.021818 0.215177 0.099243 0.299073 -0.224543 0.131197 7C 1f0 0.016634 0.032578 0.015862 0.016000 -0.002610 0.005450 7C 1f+1 0.016901 0.050959 0.012313 0.062744 -0.027622 0.008494 7C 1f-1 -0.003319 -0.008792 0.000234 -0.002596 0.018979 0.002423 7C 1f+2 -0.003530 -0.033687 -0.022636 -0.051965 0.015257 -0.008576 7C 1f-2 -0.012166 -0.014089 0.014400 -0.004797 -0.003179 -0.002417 7C 1f+3 0.003217 -0.001089 0.008435 -0.020510 -0.000853 0.000166 7C 1f-3 -0.008857 0.032954 0.007532 0.050672 -0.016488 0.008169 8C 1s -0.011844 0.011792 0.005511 0.013677 -0.000877 0.007488 8C 2s -0.032902 0.035642 0.017074 0.039420 -0.001619 0.023798 8C 3s 0.434011 -0.430909 -0.217277 -0.535355 0.049218 -0.190610 8C 4s -1.149072 1.113541 0.542947 1.388412 -0.217528 0.165453 8C 5s 2.509221 -2.809237 -1.754414 -6.191123 1.702580 -2.251646 8C 1pz 0.111903 0.103050 -0.027710 -0.176350 0.113294 -0.328340 8C 1px 0.145613 -0.038189 0.264861 -0.207485 -0.048644 -0.122507 8C 1py -0.237972 0.189624 0.150637 0.081854 0.009826 -0.254264 8C 2pz -0.506978 -0.322445 0.094964 0.688307 -0.372424 1.229470 8C 2px -0.680520 0.139501 -0.900438 0.766311 0.220341 0.505037 8C 2py 0.936272 -0.607897 -0.437800 -0.287573 -0.031992 0.723590 8C 3pz -0.297274 0.600128 0.281895 0.480538 0.025836 -0.326275 8C 3px -0.112534 0.242517 0.518431 0.290797 -0.156673 -0.032656 8C 3py 0.092497 -0.108636 -0.075232 -1.171705 0.420132 -0.856939 8C 1dz2 0.000368 0.002921 0.016540 -0.001261 -0.002870 0.001847 8C 1dxz 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0.004818 0.012596 -0.012052 0.017680 9C 1s 0.001145 -0.008275 -0.002756 -0.018832 0.006366 -0.007653 9C 2s 0.005255 -0.022758 -0.008612 -0.056012 0.017206 -0.023988 9C 3s -0.030676 0.332062 0.118121 0.720149 -0.243739 0.255635 9C 4s 0.034774 -0.883318 -0.286051 -1.918043 0.728756 -0.506229 9C 5s 1.307632 4.156832 2.246352 5.614771 -1.726647 2.722045 9C 1pz -0.027512 0.105917 -0.097527 0.293881 -0.124980 -0.133192 9C 1px -0.084815 -0.184319 0.166478 0.093067 -0.270042 -0.169903 9C 1py 0.146480 0.244514 0.080165 -0.022118 -0.047953 0.303146 9C 2pz 0.000252 -0.425440 0.368316 -0.925296 0.428634 0.394030 9C 2px 0.306996 0.638337 -0.537143 -0.301512 0.982487 0.604807 9C 2py -0.522099 -0.926180 -0.249961 0.010979 0.222197 -1.092511 9C 3pz -0.464810 -0.808412 -0.590724 -0.595308 0.141184 -0.771522 9C 3px -0.202747 -0.435807 0.098823 0.070260 -0.316611 -0.379198 9C 3py 0.196883 -0.201566 -0.170847 -0.946072 0.256386 0.147267 9C 1dz2 0.002789 0.008478 0.003192 0.005109 -0.007193 0.015445 9C 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-0.037124 34O 2dxy 0.126991 -0.010268 0.031797 -0.158721 0.009577 0.028100 34O 1f0 -0.004002 0.002354 0.002538 -0.000721 0.001130 -0.003989 34O 1f+1 0.009126 -0.004135 -0.004840 -0.008441 0.003794 0.001528 34O 1f-1 -0.003101 0.002383 0.000354 0.001329 0.000085 -0.000601 34O 1f+2 -0.001046 -0.001274 -0.001819 0.003593 -0.000171 0.002876 34O 1f-2 -0.004837 0.002132 0.001879 0.000618 -0.000021 -0.001106 34O 1f+3 0.009749 -0.003936 -0.003100 -0.011568 0.003553 0.004389 34O 1f-3 -0.006545 0.004488 0.003784 0.006646 -0.001775 -0.002710 35O 1s -0.003403 -0.001559 -0.001111 -0.002283 -0.001148 0.002788 35O 2s -0.009393 -0.006933 -0.002187 -0.008881 -0.001244 0.007053 35O 3s 0.032151 0.091475 -0.001486 0.104214 -0.042822 -0.004388 35O 4s 0.038155 -0.347275 0.077859 -0.378774 0.322524 -0.128763 35O 5s -0.352643 -1.719548 -0.963507 -2.217957 0.279197 -0.898782 35O 1pz -0.038862 -0.041444 0.007142 -0.046210 0.000448 -0.016599 35O 1px 0.017891 0.003827 0.006962 0.004468 -0.004019 -0.015815 35O 1py 0.015462 -0.015128 -0.041907 0.001269 -0.013094 -0.025349 35O 2pz -0.017214 -0.086266 -0.052347 -0.105553 0.017748 -0.060580 35O 2px 0.001097 -0.273248 -0.046090 -0.362814 0.204743 -0.085943 35O 2py -0.048821 -0.191648 -0.068452 -0.175009 0.079707 -0.076713 35O 3pz 0.002676 0.030339 0.288816 0.144238 -0.315083 0.153161 35O 3px -0.206070 -0.853729 -0.391936 -1.110005 -0.020540 -0.212505 35O 3py -0.003080 -0.269141 0.171910 -0.491145 -0.109481 -0.064310 35O 1dz2 -0.001359 -0.000756 -0.000405 -0.000170 -0.001470 0.000393 35O 1dxz -0.000838 0.001653 -0.001135 0.002461 0.001055 0.001887 35O 1dyz 0.001324 0.003054 -0.001873 0.001173 0.000477 0.002064 35O 1dx2y2 -0.004246 -0.002510 0.001434 0.002160 -0.000318 -0.002291 35O 1dxy 0.001673 0.003922 0.001472 0.000442 0.000750 0.002418 35O 2dz2 -0.190330 -0.033974 0.149440 0.095641 -0.076053 0.008583 35O 2dxz -0.109347 -0.164620 -0.014981 -0.064113 0.042485 -0.007091 35O 2dyz 0.081976 0.059983 -0.057928 0.045075 0.038835 0.006127 35O 2dx2y2 -0.178293 -0.158716 0.040155 0.046629 -0.092358 -0.032917 35O 2dxy 0.037886 -0.043573 0.096329 -0.137982 -0.007463 -0.030674 35O 1f0 0.000970 0.002470 -0.000681 0.003531 -0.001144 -0.000463 35O 1f+1 0.001715 0.007001 0.000349 0.007158 -0.002515 -0.000154 35O 1f-1 0.002339 0.005370 0.000659 0.004888 -0.004279 -0.000908 35O 1f+2 0.001073 -0.001942 0.001499 -0.005252 0.002158 -0.001239 35O 1f-2 0.000490 0.000294 -0.001402 -0.001949 0.000697 0.000357 35O 1f+3 -0.002486 -0.000431 -0.003410 0.005480 -0.001532 -0.003756 35O 1f-3 0.002714 0.009290 -0.000008 0.010349 -0.002849 0.001295 324 325 326 327 328 329 1.61960 1.63172 1.63786 1.64582 1.64705 1.65986 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000768 -0.000353 0.001709 0.000369 0.000871 0.000559 0Cu 2s -0.007395 0.000995 0.001882 -0.000929 -0.001236 -0.001163 0Cu 3s -0.002162 -0.003089 0.026094 0.003416 0.009661 0.005584 0Cu 4s 0.076221 -0.006174 -0.068111 0.004841 -0.002887 0.003663 0Cu 5s -1.184139 0.081604 1.078329 -0.032204 0.043835 -0.026843 0Cu 6s 0.353527 0.018774 -0.259054 0.058395 0.066631 0.065619 0Cu 1pz 0.002706 -0.002583 0.000673 0.006284 -0.010935 -0.005662 0Cu 1px -0.010619 0.000378 -0.000637 -0.001262 -0.003113 -0.001620 0Cu 1py -0.002645 -0.000079 0.003974 0.012073 0.002413 0.003550 0Cu 2pz -0.009266 0.009098 -0.002317 -0.021450 0.043115 0.022901 0Cu 2px 0.037569 -0.001349 -0.000265 0.005537 0.012138 0.006951 0Cu 2py 0.009380 0.000529 -0.015052 -0.047404 -0.006267 -0.013548 0Cu 3pz 0.009156 -0.009719 0.002571 0.017336 -0.088703 -0.052911 0Cu 3px -0.049368 0.001453 0.026992 -0.015776 -0.023314 -0.019406 0Cu 3py -0.011859 -0.003058 0.027982 0.096109 -0.013532 0.024512 0Cu 1dz2 0.000352 -0.051886 -0.009422 -0.007305 -0.000690 -0.009673 0Cu 1dxz -0.004849 -0.023826 -0.004927 -0.004458 -0.007505 0.014575 0Cu 1dyz -0.003051 0.019717 0.002743 0.004488 -0.002892 -0.004137 0Cu 1dx2y2 0.002294 -0.035967 0.012209 -0.004963 0.007056 0.011552 0Cu 1dxy 0.007824 -0.012051 -0.006248 0.001845 0.012627 0.000937 0Cu 2dz2 -0.005139 -0.024879 0.001470 -0.004921 -0.007207 -0.005157 0Cu 2dxz -0.007083 -0.009888 0.000579 0.002102 0.006229 0.002903 0Cu 2dyz -0.000372 0.002933 0.000149 0.009654 0.001255 -0.011237 0Cu 2dx2y2 0.010951 -0.018284 -0.002193 0.004353 0.006587 0.003592 0Cu 2dxy 0.003814 -0.004154 -0.000074 -0.008918 0.011168 -0.004651 0Cu 3dz2 0.047321 0.257244 0.006332 0.033125 0.048297 0.091843 0Cu 3dxz 0.073376 0.101415 0.003104 0.003467 -0.026148 -0.071116 0Cu 3dyz 0.018322 -0.036433 -0.011747 -0.086545 -0.015572 0.127846 0Cu 3dx2y2 -0.102853 0.184529 0.003684 -0.022096 -0.066339 -0.047878 0Cu 3dxy -0.052897 0.054868 0.027617 0.057542 -0.104088 0.052330 0Cu 4pz -0.076641 -0.018658 0.016023 0.055738 0.322405 0.130762 0Cu 4px 0.467418 -0.003050 -0.573285 0.044230 0.054489 0.044233 0Cu 4py 0.015261 0.036406 -0.090502 -0.331883 0.115467 -0.087780 0Cu 4dz2 -0.578657 0.178087 0.636251 0.001067 -0.277715 0.203618 0Cu 4dxz -0.720704 0.135518 0.790685 -0.301011 0.377284 0.105724 0Cu 4dyz -0.090786 0.088741 0.086976 -0.174767 -0.193325 1.394384 0Cu 4dx2y2 1.157455 -0.006974 -1.504817 0.188850 0.037446 0.341324 0Cu 4dxy 0.182578 0.116821 -0.351905 -0.430848 -0.259118 0.375965 0Cu 1f0 0.002369 -0.001229 -0.000130 0.002890 0.001933 0.002200 0Cu 1f+1 -0.001547 0.001220 0.000086 0.000283 0.000305 0.001011 0Cu 1f-1 -0.000232 0.000407 0.001055 0.004444 -0.004816 0.000397 0Cu 1f+2 -0.001828 0.000797 -0.000633 0.002320 0.004046 0.000744 0Cu 1f-2 -0.000727 -0.001589 0.000146 0.003645 -0.000575 0.000036 0Cu 1f+3 -0.003220 -0.001414 0.000596 -0.001511 -0.001934 -0.000124 0Cu 1f-3 -0.001358 -0.000025 -0.000304 -0.000592 0.000077 0.000599 1Cu 1s 0.000780 0.000418 0.001853 -0.000368 -0.000740 -0.000665 1Cu 2s -0.007372 -0.000764 0.001506 0.000982 0.001383 0.001441 1Cu 3s -0.001952 0.004363 0.027402 -0.003312 -0.007654 -0.006545 1Cu 4s 0.075570 0.001634 -0.066258 -0.005668 -0.002314 -0.004846 1Cu 5s -1.170164 -0.012889 1.058272 0.043921 0.038740 0.042379 1Cu 6s 0.365455 -0.037261 -0.255377 -0.057775 -0.085849 -0.064811 1Cu 1pz -0.003379 -0.002395 0.000950 0.006317 -0.011168 -0.005635 1Cu 1px 0.010606 0.000159 0.000933 -0.001449 -0.003130 -0.002555 1Cu 1py 0.003162 -0.000185 -0.004445 0.011897 0.001928 0.003652 1Cu 2pz 0.011691 0.008414 -0.003798 -0.021543 0.044103 0.022975 1Cu 2px -0.037509 -0.000494 -0.000929 0.006205 0.012432 0.010074 1Cu 2py -0.011272 0.000931 0.016636 -0.046865 -0.004463 -0.013986 1Cu 3pz -0.012209 -0.008607 0.007498 0.016881 -0.091550 -0.054394 1Cu 3px 0.049043 -0.000497 -0.024300 -0.016744 -0.026105 -0.021358 1Cu 3py 0.014487 -0.003876 -0.028832 0.096156 -0.016709 0.025678 1Cu 1dz2 0.001391 0.052064 -0.011614 0.007575 0.000300 0.010792 1Cu 1dxz -0.005201 0.024061 -0.005908 0.004500 0.006264 -0.014145 1Cu 1dyz -0.003728 -0.018463 0.004065 -0.004451 0.003220 0.003020 1Cu 1dx2y2 0.003667 0.036765 0.011429 0.004600 -0.006165 -0.012915 1Cu 1dxy 0.009102 0.012072 -0.006107 -0.001305 -0.013676 -0.001205 1Cu 2dz2 -0.004838 0.024802 0.000394 0.005222 0.007559 0.005160 1Cu 2dxz -0.007506 0.010069 0.001333 -0.002064 -0.006500 -0.001982 1Cu 2dyz -0.000379 -0.003075 0.001100 -0.009388 -0.001015 0.010457 1Cu 2dx2y2 0.011996 0.017744 -0.003068 -0.004641 -0.006794 -0.004347 1Cu 2dxy 0.004221 0.003865 0.000714 0.009109 -0.010976 0.004078 1Cu 3dz2 0.043007 -0.259608 0.017054 -0.035136 -0.050517 -0.097357 1Cu 3dxz 0.077554 -0.104816 -0.000061 -0.003525 0.031039 0.066702 1Cu 3dyz 0.017615 0.033816 -0.021637 0.087063 0.014357 -0.122884 1Cu 3dx2y2 -0.113275 -0.183147 0.009698 0.025256 0.068086 0.055164 1Cu 3dxy -0.059871 -0.053272 0.022734 -0.059765 0.108780 -0.049944 1Cu 4pz 0.071334 -0.025779 -0.030606 0.066556 0.336638 0.135015 1Cu 4px -0.462189 0.027949 0.564417 0.051673 0.102541 0.029408 1Cu 4py -0.012760 0.040237 0.082742 -0.333332 0.124630 -0.089522 1Cu 4dz2 -0.589761 -0.162467 0.611202 -0.006220 0.315265 -0.194570 1Cu 4dxz -0.716423 -0.078554 0.789949 0.311936 -0.303836 -0.093221 1Cu 4dyz -0.088212 -0.129244 0.034487 0.153331 0.180275 -1.413915 1Cu 4dx2y2 1.166741 -0.082323 -1.484531 -0.207252 -0.158139 -0.328675 1Cu 4dxy 0.174838 -0.152748 -0.371187 0.406313 0.240550 -0.382819 1Cu 1f0 -0.002333 -0.001179 -0.000023 0.002989 0.001958 0.002384 1Cu 1f+1 0.001571 0.001177 -0.000143 0.000289 0.000267 0.000924 1Cu 1f-1 0.000221 0.000405 -0.000639 0.004371 -0.005072 0.000425 1Cu 1f+2 0.001967 0.000731 0.000219 0.002379 0.004226 0.000628 1Cu 1f-2 0.000732 -0.001583 -0.000110 0.003684 -0.000623 -0.000040 1Cu 1f+3 0.003134 -0.001499 -0.000301 -0.001626 -0.002037 -0.000303 1Cu 1f-3 0.001371 -0.000068 0.000318 -0.000589 0.000099 0.000549 2C 1s -0.007873 -0.000165 -0.012315 -0.002056 -0.020748 -0.004219 2C 2s -0.025397 -0.000561 -0.037331 -0.006994 -0.064617 -0.013533 2C 3s 0.092229 0.004609 0.567850 0.098440 0.696595 0.112860 2C 4s 0.321518 -0.005094 -1.858238 -0.281554 -1.674233 -0.202615 2C 5s 0.163232 0.059719 3.544607 0.450673 4.208398 0.561503 2C 1pz 0.215686 0.122890 -0.081758 -0.017067 0.144998 0.065628 2C 1px 0.143550 -0.258804 0.034659 0.021301 0.163171 0.037974 2C 1py -0.206516 -0.075752 -0.182880 -0.167331 -0.284219 -0.091404 2C 2pz -0.440644 -0.442645 -0.002655 -0.042213 -0.508945 -0.227440 2C 2px -0.447485 0.968999 -0.172716 -0.116936 -0.586628 -0.087044 2C 2py 0.923639 0.279467 0.510572 0.562343 1.034935 0.339068 2C 3pz 0.297225 0.125291 0.551686 0.146874 0.963280 0.153176 2C 3px 0.240910 -0.250654 0.193915 0.044845 0.358912 0.223709 2C 3py -0.490032 -0.066197 0.240091 -0.175956 -0.023133 -0.127057 2C 1dz2 0.022126 0.001549 0.010029 0.013580 0.024632 0.007836 2C 1dxz 0.024307 -0.003523 0.011465 0.010322 0.027661 0.011679 2C 1dyz -0.026881 0.009140 -0.005414 0.000924 -0.030661 -0.006261 2C 1dx2y2 -0.006173 0.015114 -0.000027 -0.001047 -0.011198 -0.005810 2C 1dxy -0.014825 -0.034409 -0.000038 -0.005321 -0.015442 -0.007273 2C 2dz2 0.105684 0.001910 0.099601 0.101888 0.114391 -0.018005 2C 2dxz 0.206093 -0.018040 0.157810 0.094226 0.255188 0.136663 2C 2dyz -0.223337 0.084990 -0.017787 0.007419 -0.299966 -0.107115 2C 2dx2y2 -0.148030 0.175138 -0.128343 -0.103389 -0.195902 -0.050952 2C 2dxy -0.160771 -0.358753 -0.047071 -0.107621 -0.184304 -0.005118 2C 1f0 0.027389 0.036227 -0.010375 0.010093 0.004971 0.004986 2C 1f+1 -0.006138 -0.029904 -0.010671 -0.007153 -0.022387 -0.005376 2C 1f-1 0.048969 -0.012860 -0.061038 -0.010650 -0.011338 0.009960 2C 1f+2 0.024885 -0.016970 0.047287 0.020038 0.061443 0.010892 2C 1f-2 0.034498 0.007699 -0.040027 -0.004313 -0.008617 0.010246 2C 1f+3 -0.003324 0.020853 0.027554 0.008239 0.019189 0.007358 2C 1f-3 -0.024688 0.007605 -0.046905 -0.020919 -0.063699 -0.010859 3C 1s -0.005666 0.002493 -0.012449 -0.019394 0.002121 -0.005666 3C 2s -0.018318 0.007780 -0.038051 -0.060513 0.007072 -0.017592 3C 3s 0.018270 -0.075809 0.568233 0.645204 -0.080602 0.157838 3C 4s 0.473350 0.142650 -1.815379 -1.522617 0.207508 -0.316298 3C 5s -0.351336 -0.397103 3.590073 3.834924 -0.473862 0.886806 3C 1pz -0.118942 -0.094091 -0.215163 -0.279702 0.164152 -0.046485 3C 1px -0.091424 0.270255 -0.078118 -0.101782 0.059745 -0.004837 3C 1py -0.218135 0.039198 0.028491 -0.200171 0.016228 -0.066471 3C 2pz 0.599559 0.325927 0.635671 1.022767 -0.565524 0.197238 3C 2px 0.418663 -1.014765 0.215684 0.395125 -0.167218 -0.004711 3C 2py 0.454298 -0.132992 0.166431 0.695715 -0.136355 0.172640 3C 3pz -0.367277 -0.119354 0.147504 -0.090329 0.196100 0.016590 3C 3px -0.261968 0.251359 0.194401 0.083109 0.086618 -0.123486 3C 3py -0.203316 0.128307 -0.625312 -0.954645 0.207986 -0.245038 3C 1dz2 -0.001134 -0.020581 -0.002786 -0.002279 0.004927 0.000688 3C 1dxz 0.000076 0.028991 0.000369 0.006307 -0.006086 0.001683 3C 1dyz 0.027440 0.003163 0.006443 0.034297 -0.005344 0.009801 3C 1dx2y2 -0.024857 0.014693 -0.017769 -0.036291 0.016327 -0.011461 3C 1dxy -0.001305 0.002950 0.004045 0.002330 0.005975 0.003529 3C 2dz2 0.094325 -0.251531 0.038457 0.085251 -0.047039 0.053531 3C 2dxz 0.021970 0.278882 0.127836 0.140281 -0.076022 -0.029970 3C 2dyz 0.184358 0.044413 0.105448 0.357332 -0.057644 0.057641 3C 2dx2y2 -0.207621 0.141731 -0.220562 -0.291933 0.175684 -0.076362 3C 2dxy 0.028745 0.047408 -0.031818 0.037604 -0.001609 0.086639 3C 1f0 -0.037901 0.024654 0.012382 -0.021728 0.005843 -0.006972 3C 1f+1 -0.010106 -0.014380 -0.055110 -0.060142 0.021546 -0.013932 3C 1f-1 0.031329 -0.012433 0.006238 0.025791 -0.012273 0.006555 3C 1f+2 -0.043871 -0.002793 0.055877 0.013558 -0.002609 -0.008127 3C 1f-2 0.002426 0.008092 0.046428 0.043912 -0.015779 0.007044 3C 1f+3 0.014093 0.044887 -0.047384 -0.030322 0.006782 -0.002278 3C 1f-3 -0.001040 0.013322 0.007102 0.017331 -0.001545 -0.000380 4C 1s -0.025156 -0.000846 0.025657 0.002530 0.006980 -0.003502 4C 2s -0.079319 -0.002202 0.084150 0.006933 0.026140 -0.011013 4C 3s 1.051313 -0.015271 -1.312335 -0.032567 -0.532372 0.232196 4C 4s -3.337488 0.225614 4.487414 -0.418625 2.176453 -1.007374 4C 5s 0.005318 0.075320 -2.056268 -0.343804 -1.953675 -0.702048 4C 1pz 0.016649 0.002983 0.069262 -0.063140 -0.000729 -0.052872 4C 1px -0.002629 0.033198 -0.009387 -0.064298 -0.031400 -0.053674 4C 1py 0.134454 -0.011402 0.011207 0.204732 0.220759 0.113972 4C 2pz -0.323652 -0.013607 0.341550 0.142940 0.118520 -0.264405 4C 2px -0.215817 -0.000167 0.533929 0.012768 0.024903 0.411329 4C 2py -0.647515 0.036096 0.375694 -0.392762 -0.415246 -0.295294 4C 3pz 0.201479 0.213700 1.331220 0.082481 2.053637 0.304229 4C 3px -0.075159 -0.316529 0.311197 0.233179 0.478156 -0.583258 4C 3py 0.307887 -0.002059 0.726446 0.080518 1.410414 0.030778 4C 1dz2 -0.022616 -0.006142 -0.012670 0.005705 -0.023373 0.003746 4C 1dxz -0.005653 0.003220 -0.016922 0.007286 -0.022683 0.001535 4C 1dyz 0.009396 0.001814 0.010405 0.010682 0.013149 0.004436 4C 1dx2y2 -0.018762 0.005869 0.000550 -0.015385 0.008742 -0.001572 4C 1dxy -0.009017 -0.003176 0.011799 -0.003471 0.011785 -0.005282 4C 2dz2 -0.041079 -0.024057 -0.234937 -0.001344 -0.138966 -0.104742 4C 2dxz 0.004662 0.036042 -0.163111 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-0.001183 0.000604 -0.001664 -0.000103 30O 1dxz 0.001893 0.000403 -0.001339 -0.001566 -0.001054 -0.000370 30O 1dyz -0.000005 0.002092 -0.004977 -0.003891 -0.000564 -0.000084 30O 1dx2y2 -0.002383 0.000578 -0.002570 -0.002594 0.000553 0.000730 30O 1dxy -0.000264 0.000688 0.001891 0.001289 0.003577 0.000826 30O 2dz2 -0.109480 0.030031 -0.091892 -0.137271 0.068707 -0.030919 30O 2dxz -0.096862 -0.228187 0.127274 -0.053854 0.089091 0.032162 30O 2dyz -0.010517 0.045078 0.099471 -0.037869 -0.080071 -0.031559 30O 2dx2y2 -0.068231 -0.041527 -0.067262 -0.125129 0.039452 -0.026915 30O 2dxy 0.133391 -0.143244 -0.179498 -0.105323 0.005294 -0.019882 30O 1f0 0.005408 0.002915 -0.007196 -0.001386 -0.002012 -0.002363 30O 1f+1 0.000996 0.002369 -0.003695 -0.002623 0.003518 0.001386 30O 1f-1 -0.000509 -0.004988 0.001066 -0.002129 0.000635 0.000005 30O 1f+2 -0.002733 -0.001626 0.004309 0.000733 0.000484 0.000418 30O 1f-2 -0.009631 -0.000605 0.011591 0.001577 0.001050 0.001957 30O 1f+3 0.005201 0.000015 -0.005326 0.000901 0.000037 0.001095 30O 1f-3 -0.010308 0.003129 0.009552 -0.000746 0.003163 0.000270 31O 1s 0.002696 -0.001091 -0.000420 -0.002986 0.001902 0.000149 31O 2s 0.008964 -0.002844 -0.003765 -0.008532 0.004553 0.000113 31O 3s -0.078405 0.006149 0.087493 0.019962 -0.003207 -0.002158 31O 4s 0.168723 0.053791 -0.299278 0.049473 -0.141845 0.023021 31O 5s 1.842506 -0.210936 -2.581142 0.830404 0.447132 0.526507 31O 1pz -0.033621 -0.025024 -0.000713 0.000993 -0.007565 -0.002042 31O 1px -0.007032 -0.023840 0.013533 0.018570 0.009962 -0.013597 31O 1py 0.024708 -0.001580 0.003931 -0.033551 0.019144 -0.004057 31O 2pz 0.140004 0.001270 -0.204852 0.085802 -0.015153 0.072572 31O 2px -0.220739 -0.026619 0.274133 -0.018438 0.021192 -0.090860 31O 2py -0.130050 0.002919 0.264763 -0.126312 -0.005442 -0.096467 31O 3pz 0.492347 -0.316484 -0.542081 0.205897 0.243607 -0.227230 31O 3px -0.549110 0.059107 0.843293 -0.516081 -0.375069 -0.030941 31O 3py -0.568336 0.024589 0.492926 -0.011517 -0.349462 0.434961 31O 1dz2 -0.000206 0.002584 -0.001287 -0.000730 0.001640 0.000146 31O 1dxz 0.001905 -0.000564 -0.001447 0.001630 0.001010 0.000427 31O 1dyz -0.000122 -0.001994 -0.004796 0.003898 0.000124 0.000185 31O 1dx2y2 -0.002435 -0.000556 -0.002453 0.002476 -0.000679 -0.000753 31O 1dxy -0.000302 -0.000690 0.002160 -0.001466 -0.003447 -0.000955 31O 2dz2 -0.114293 -0.028397 -0.084674 0.135222 -0.075393 0.029744 31O 2dxz -0.096880 0.231214 0.118369 0.053688 -0.084470 -0.035251 31O 2dyz -0.007092 -0.039309 0.094881 0.035230 0.086860 0.030921 31O 2dx2y2 -0.067265 0.037613 -0.070333 0.125503 -0.044773 0.025398 31O 2dxy 0.134033 0.134386 -0.186461 0.108135 -0.020495 0.022209 31O 1f0 -0.005491 0.003195 0.007221 -0.001549 -0.001559 -0.002368 31O 1f+1 -0.000834 0.002508 0.003320 -0.002567 0.003736 0.001515 31O 1f-1 0.000415 -0.004995 -0.000745 -0.002217 0.000600 0.000121 31O 1f+2 0.002584 -0.001749 -0.004082 0.000696 0.000174 0.000468 31O 1f-2 0.009555 -0.001123 -0.011562 0.001727 0.000298 0.001978 31O 1f+3 -0.005122 0.000135 0.005272 0.000853 0.000469 0.001109 31O 1f-3 0.010241 0.002629 -0.009827 -0.000656 0.002464 0.000355 32O 1s 0.003112 0.000820 -0.004760 -0.000895 -0.001589 0.000318 32O 2s 0.008615 0.002766 -0.016919 -0.003111 -0.004281 0.001495 32O 3s -0.023603 -0.022251 0.142139 0.024380 0.011989 -0.019271 32O 4s -0.038334 0.042227 -0.347488 -0.056145 0.052373 0.059096 32O 5s -0.327698 0.084784 0.183174 0.040796 -0.234621 0.072721 32O 1pz 0.017651 0.003322 -0.008221 -0.033211 -0.029509 0.125672 32O 1px -0.031458 0.006562 0.030016 -0.023352 -0.013826 0.039562 32O 1py 0.003043 0.005006 0.047501 -0.001982 -0.010660 -0.014901 32O 2pz -0.022556 -0.008458 -0.035149 0.106648 0.109475 -0.470756 32O 2px -0.034985 -0.028865 0.101866 0.061476 0.062200 -0.179790 32O 2py -0.020054 0.027784 -0.107726 -0.031795 -0.011427 0.026305 32O 3pz 0.051433 -0.039284 -0.299961 0.282707 -0.004465 -1.010680 32O 3px -0.042940 0.004792 0.385538 0.097422 -0.017416 -0.451169 32O 3py 0.154956 0.010220 -0.362294 0.101324 -0.036141 0.107060 32O 1dz2 -0.000930 0.001086 0.000576 -0.000628 -0.000283 0.004872 32O 1dxz -0.001674 -0.000009 -0.000403 0.002498 0.000518 -0.005023 32O 1dyz 0.000105 -0.000549 0.000365 -0.001000 -0.001258 0.002030 32O 1dx2y2 0.003513 0.001205 -0.001105 0.000223 -0.000404 -0.003036 32O 1dxy 0.001064 0.000148 -0.002295 0.000025 -0.000722 0.001246 32O 2dz2 0.044750 0.028240 -0.269371 0.043785 0.027571 -0.301285 32O 2dxz 0.016574 0.011224 -0.181510 -0.096861 -0.119908 0.460587 32O 2dyz 0.002098 0.001783 -0.107730 0.134783 0.080371 -0.600631 32O 2dx2y2 0.138078 0.012884 -0.014761 -0.059175 -0.081141 0.161462 32O 2dxy -0.093306 -0.047335 0.273371 0.121014 0.122685 -0.250410 32O 1f0 -0.002410 0.002158 -0.009313 -0.001687 -0.000268 0.003872 32O 1f+1 0.001560 -0.001840 0.005287 0.001122 0.000185 -0.002492 32O 1f-1 -0.003093 0.001661 -0.012063 0.002641 0.003783 -0.016549 32O 1f+2 0.001891 -0.001314 0.008118 -0.000494 -0.001020 0.004665 32O 1f-2 0.000039 0.002659 -0.006017 -0.007801 -0.007176 0.029424 32O 1f+3 0.000652 0.000131 0.004829 0.001810 0.000899 -0.004020 32O 1f-3 -0.001282 -0.001400 0.004584 0.004192 0.004397 -0.014942 33O 1s 0.003263 0.001972 0.000757 -0.001683 -0.002572 0.000677 33O 2s 0.009422 0.004601 0.001406 -0.003282 -0.007050 0.000195 33O 3s -0.054504 0.003999 0.031606 -0.013069 0.004586 0.040032 33O 4s 0.033025 -0.156797 -0.141025 0.192718 0.120590 -0.205402 33O 5s 1.287794 0.055267 -1.698045 -0.306977 1.086957 -0.983248 33O 1pz -0.027023 -0.012189 0.003687 0.023116 0.023318 0.006402 33O 1px 0.008228 0.003878 -0.000639 -0.013588 0.014507 0.025295 33O 1py -0.026430 0.033979 0.002650 0.008766 0.006114 0.021453 33O 2pz 0.105035 -0.043859 -0.224219 0.012774 0.187373 -0.133917 33O 2px -0.174308 0.067455 0.191258 -0.044308 -0.113157 0.182529 33O 2py 0.005349 0.000613 -0.034562 0.002591 0.063910 0.002475 33O 3pz 0.355819 0.063538 -0.170127 -0.292519 0.012717 0.019640 33O 3px -0.283503 -0.122091 0.531674 0.295482 -0.537113 0.096025 33O 3py 0.090251 0.236113 -0.034408 0.051181 -0.094213 0.016356 33O 1dz2 0.002727 0.000467 0.002028 0.000979 -0.001694 0.000813 33O 1dxz -0.001564 0.000320 -0.000115 -0.001852 0.003712 -0.003023 33O 1dyz 0.000680 -0.001859 0.002099 -0.002068 -0.002387 0.000541 33O 1dx2y2 -0.001403 0.000977 -0.000137 0.000817 -0.000355 0.001463 33O 1dxy -0.000707 0.001390 0.000351 0.001456 0.002036 0.000073 33O 2dz2 0.119343 0.013017 0.086962 -0.028379 -0.141479 -0.058962 33O 2dxz -0.062424 0.147654 0.141519 -0.062143 -0.094394 0.076836 33O 2dyz -0.070579 0.024333 0.013739 0.107920 -0.071075 -0.025999 33O 2dx2y2 0.053492 0.201593 0.021997 -0.051066 -0.045611 -0.096217 33O 2dxy 0.003636 -0.155387 0.076747 -0.004721 -0.040553 0.026144 33O 1f0 -0.004744 0.005592 0.002985 0.001575 -0.001077 0.002105 33O 1f+1 -0.007851 0.002346 0.006797 0.000534 -0.000948 0.002847 33O 1f-1 -0.001272 0.000238 0.000620 -0.000640 0.001836 0.001057 33O 1f+2 0.009097 0.001618 -0.008214 0.000098 0.002744 -0.005701 33O 1f-2 0.001463 0.001614 0.000305 -0.001578 -0.002684 -0.001306 33O 1f+3 0.002703 0.002933 -0.003374 -0.000591 0.002938 -0.002820 33O 1f-3 -0.001201 -0.001776 0.003890 -0.003860 -0.001466 -0.001458 34O 1s 0.003174 0.002693 0.000306 -0.003479 0.000723 0.000011 34O 2s 0.009256 0.006688 -0.000155 -0.009055 0.001651 -0.001794 34O 3s -0.054879 -0.003214 0.042138 0.001797 -0.003144 0.045939 34O 4s 0.049257 -0.159326 -0.179033 0.181524 -0.067220 -0.209267 34O 5s 1.257283 0.074482 -1.694399 1.040248 0.607354 -0.861760 34O 1pz -0.012899 0.032950 -0.011999 0.011387 -0.013602 0.007706 34O 1px -0.013149 -0.004552 -0.012891 0.008739 -0.007762 -0.029683 34O 1py 0.011579 0.010084 -0.008844 -0.021942 0.019195 -0.019967 34O 2pz -0.008011 0.005744 -0.004722 0.033769 -0.009523 0.022612 34O 2px 0.213297 -0.076367 -0.322882 0.213677 0.051885 -0.208453 34O 2py -0.018856 0.015009 0.111043 -0.111856 -0.023697 0.017719 34O 3pz -0.042914 0.214130 0.177549 -0.097420 -0.132360 -0.006427 34O 3px 0.288146 0.092114 -0.300578 0.470962 0.328226 0.128640 34O 3py -0.061277 0.005024 -0.201527 0.268587 0.015696 -0.113282 34O 1dz2 -0.000780 -0.001115 -0.000868 0.002047 0.001333 -0.001609 34O 1dxz 0.001043 -0.002067 -0.000843 -0.002885 0.002369 0.000726 34O 1dyz 0.000430 0.000937 -0.001343 0.001345 -0.000766 -0.000217 34O 1dx2y2 0.000297 -0.000331 -0.001233 -0.002762 -0.002215 0.001714 34O 1dxy -0.003423 -0.000367 -0.001761 0.003346 0.001821 -0.000280 34O 2dz2 -0.109045 -0.230528 -0.022364 0.074056 -0.093734 0.098233 34O 2dxz -0.044996 0.116289 -0.067285 0.033426 -0.041789 0.010732 34O 2dyz 0.079539 0.049886 -0.031183 0.067960 0.073728 0.041981 34O 2dx2y2 -0.008999 -0.078399 -0.153698 0.141483 -0.023677 -0.059753 34O 2dxy -0.071025 0.147780 -0.004144 0.053271 0.034308 0.079042 34O 1f0 0.000175 -0.000062 0.001100 -0.000990 0.003514 -0.000845 34O 1f+1 -0.005452 -0.004143 0.007485 -0.005140 -0.000010 0.003374 34O 1f-1 0.000643 0.002853 -0.001335 0.000860 -0.000558 -0.000324 34O 1f+2 -0.001399 -0.000941 0.000103 0.001147 -0.003452 0.000646 34O 1f-2 0.002832 0.002345 -0.002759 -0.001265 -0.001333 -0.001109 34O 1f+3 -0.008064 0.003197 0.007296 -0.002423 -0.001609 0.004337 34O 1f-3 0.006178 -0.002928 -0.005110 -0.000079 0.000644 -0.001482 35O 1s 0.003696 -0.001976 -0.000424 -0.001571 -0.003511 -0.000587 35O 2s 0.011668 -0.005139 -0.004026 -0.003462 -0.010096 -0.001868 35O 3s -0.083751 0.009738 0.093503 -0.001126 0.027811 0.007588 35O 4s 0.144390 0.081031 -0.350954 0.129900 0.054399 0.040772 35O 5s 1.641625 -0.188811 -2.402845 -0.617343 0.601306 0.093793 35O 1pz -0.026347 -0.001462 0.000841 0.021593 0.037005 -0.004989 35O 1px -0.009548 0.022050 -0.019018 0.010048 -0.002261 0.020991 35O 1py -0.031063 -0.028168 -0.007043 0.003793 0.003659 0.008734 35O 2pz -0.011058 0.000073 -0.091074 -0.027825 0.089395 0.015492 35O 2px 0.258645 0.031685 -0.414237 -0.042482 0.073383 0.090954 35O 2py 0.108138 0.007425 -0.196904 -0.017288 0.079342 0.048935 35O 3pz 0.198347 -0.036705 0.157249 0.155164 -0.287593 -0.395791 35O 3px 0.654335 -0.027324 -0.849504 -0.315338 0.378025 -0.521567 35O 3py 0.294252 -0.298309 -0.313354 -0.003105 0.125169 -0.329287 35O 1dz2 0.001163 -0.000149 0.000385 -0.002053 0.000306 -0.000348 35O 1dxz 0.002126 -0.000512 0.003430 0.000236 -0.002344 0.001411 35O 1dyz 0.001244 0.001145 0.003031 -0.000552 -0.002560 0.000314 35O 1dx2y2 -0.001984 -0.003219 0.002525 0.003197 0.000799 0.001137 35O 1dxy 0.000447 0.001066 0.002105 0.000314 -0.003282 -0.000498 35O 2dz2 0.032438 -0.151193 0.202737 -0.090796 -0.169855 -0.029584 35O 2dxz 0.110590 0.053507 -0.014694 -0.008058 -0.049691 -0.008060 35O 2dyz -0.047987 0.136310 0.016142 0.137259 -0.084654 -0.009659 35O 2dx2y2 0.146979 0.040450 -0.038656 -0.057262 -0.070461 -0.003440 35O 2dxy 0.079781 -0.188993 -0.154944 -0.034897 -0.041642 -0.012950 35O 1f0 -0.003505 -0.002888 0.002243 -0.000098 0.001105 0.000794 35O 1f+1 -0.010197 -0.002535 0.010017 0.000459 0.001014 0.001506 35O 1f-1 -0.003859 -0.001174 0.004278 -0.000484 -0.000164 -0.000121 35O 1f+2 0.003542 -0.003930 -0.003742 0.001783 -0.000915 -0.001329 35O 1f-2 0.000912 0.001272 -0.000524 -0.000624 0.000392 0.000295 35O 1f+3 -0.004473 0.000957 0.001716 0.004620 0.002144 0.000585 35O 1f-3 -0.009601 0.004011 0.013702 0.000786 -0.002986 -0.001147 330 331 332 333 334 335 1.66444 1.66522 1.72307 1.75002 1.76122 1.77678 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.002039 0.000185 -0.012617 0.000236 0.007942 -0.000909 0Cu 2s -0.007510 -0.000633 0.023468 -0.000259 -0.021722 0.001353 0Cu 3s 0.014770 0.001410 -0.130759 0.002755 0.071023 -0.009980 0Cu 4s 0.051667 0.003682 -0.044872 -0.000995 0.143176 0.002179 0Cu 5s -0.514824 0.022319 1.045475 -0.075054 -1.976605 0.031605 0Cu 6s -0.124305 -0.035960 -0.544528 0.049803 0.336188 -0.056153 0Cu 1pz 0.008596 0.006721 0.004488 0.012779 -0.006950 0.011398 0Cu 1px -0.026228 -0.002123 -0.018309 0.005349 0.022830 0.000288 0Cu 1py 0.000102 -0.000561 -0.008634 -0.002824 0.006107 0.001460 0Cu 2pz -0.028578 -0.025549 -0.014877 -0.050914 0.023422 -0.047394 0Cu 2px 0.086681 0.005791 0.064081 -0.021166 -0.076784 -0.003238 0Cu 2py -0.002589 0.001995 0.032319 0.012538 -0.020389 -0.005989 0Cu 3pz 0.018147 0.047715 0.004762 0.119351 -0.013254 0.122879 0Cu 3px -0.046267 0.009650 -0.058493 0.048048 0.041809 0.026357 0Cu 3py 0.024967 -0.002871 -0.052326 -0.042844 0.009271 0.014453 0Cu 1dz2 -0.023804 -0.003566 0.040891 0.007848 0.011909 0.008212 0Cu 1dxz -0.025338 -0.020019 0.060958 -0.012809 0.016389 -0.000703 0Cu 1dyz 0.002268 -0.011635 0.008877 0.003298 0.004054 -0.020168 0Cu 1dx2y2 0.038840 -0.003859 -0.090803 -0.004860 -0.026124 -0.012949 0Cu 1dxy 0.005084 -0.005271 -0.027396 0.003377 -0.010356 -0.012609 0Cu 2dz2 -0.013052 -0.005830 0.015334 0.008375 0.019459 0.003621 0Cu 2dxz -0.020028 -0.001526 0.025463 -0.013169 0.027115 -0.007524 0Cu 2dyz -0.001567 -0.000917 0.003055 0.000910 0.005340 -0.016214 0Cu 2dx2y2 0.026036 0.002870 -0.036978 -0.006344 -0.040310 -0.008142 0Cu 2dxy 0.009528 0.000737 -0.012206 0.007457 -0.016602 -0.007241 0Cu 3dz2 0.121775 0.031083 -0.195986 -0.109851 -0.186077 0.008452 0Cu 3dxz 0.161803 0.064259 -0.307672 0.171594 -0.252930 0.037232 0Cu 3dyz -0.003993 0.058732 -0.031582 -0.000567 -0.050107 0.291162 0Cu 3dx2y2 -0.216265 0.006101 0.449917 0.081873 0.378328 0.110215 0Cu 3dxy -0.042786 0.017690 0.152891 -0.076384 0.164769 0.130807 0Cu 4pz 0.022418 -0.114970 0.166784 -0.779012 -0.181245 -0.812707 0Cu 4px -0.360235 -0.130380 -0.223342 -0.290923 0.634807 -0.289067 0Cu 4py -0.179686 0.033808 0.140627 0.412031 0.193399 -0.060357 0Cu 4dz2 -0.279360 -0.287922 -0.097816 0.012347 -0.462602 0.297082 0Cu 4dxz -0.279781 -0.030218 -0.211669 0.217587 -0.701978 -0.202631 0Cu 4dyz 0.064666 -1.558911 -0.001784 0.929180 -0.103631 1.039445 0Cu 4dx2y2 0.201125 -0.212047 0.493610 0.255190 1.187127 0.233216 0Cu 4dxy 0.208640 -0.490550 0.219421 0.252858 0.492379 0.449512 0Cu 1f0 0.004310 -0.000836 -0.003408 -0.003531 0.001601 -0.000285 0Cu 1f+1 -0.002483 -0.000864 0.001103 0.002176 -0.001772 0.007093 0Cu 1f-1 0.001105 0.000349 -0.001467 0.003637 -0.000591 0.004345 0Cu 1f+2 -0.004855 -0.001430 0.003710 -0.008461 -0.002357 -0.009031 0Cu 1f-2 -0.000984 0.000382 -0.000622 -0.003511 -0.001763 0.002444 0Cu 1f+3 -0.005379 -0.000717 0.004066 0.005167 -0.002701 0.003996 0Cu 1f-3 -0.002866 -0.001171 0.000656 -0.000416 -0.002317 -0.001102 1Cu 1s 0.001910 0.000087 0.012704 0.000051 -0.008233 0.000969 1Cu 2s -0.007284 -0.000399 -0.023603 -0.000010 0.021920 -0.001506 1Cu 3s 0.013405 0.000478 0.131724 0.000680 -0.074665 0.010535 1Cu 4s 0.050844 0.002487 0.044804 -0.000033 -0.142311 -0.001421 1Cu 5s -0.503316 0.039246 -1.056399 -0.074671 2.018507 -0.047150 1Cu 6s -0.131722 -0.044344 0.546336 0.050100 -0.341281 0.047431 1Cu 1pz -0.008632 -0.006665 0.004020 -0.013234 -0.007041 0.011267 1Cu 1px 0.026418 0.002233 -0.018231 -0.004959 0.022778 0.000280 1Cu 1py 0.000080 0.000415 -0.008647 0.002758 0.006198 0.001280 1Cu 2pz 0.028829 0.025273 -0.013071 0.052460 0.023813 -0.046801 1Cu 2px -0.087400 -0.006251 0.063929 0.019782 -0.076557 -0.003298 1Cu 2py 0.001897 -0.001447 0.032389 -0.012384 -0.020813 -0.005017 1Cu 3pz -0.019576 -0.046510 0.000912 -0.120306 -0.014437 0.120883 1Cu 3px 0.047176 -0.008576 -0.059192 -0.046495 0.040790 0.027216 1Cu 3py -0.023655 0.001925 -0.052367 0.043580 0.010664 0.009573 1Cu 1dz2 -0.023108 -0.002803 -0.040328 0.009280 -0.012047 -0.007746 1Cu 1dxz -0.025125 -0.019172 -0.061190 -0.011267 -0.016836 0.001865 1Cu 1dyz 0.002477 -0.011536 -0.008930 0.003295 -0.003938 0.019171 1Cu 1dx2y2 0.037658 -0.003605 0.090201 -0.007264 0.026332 0.013374 1Cu 1dxy 0.004699 -0.004755 0.026760 0.002334 0.010424 0.012817 1Cu 2dz2 -0.012410 -0.005550 -0.014785 0.008453 -0.018964 -0.003516 1Cu 2dxz -0.019550 -0.000924 -0.025404 -0.011986 -0.027036 0.007805 1Cu 2dyz -0.001362 -0.000391 -0.003069 0.000505 -0.005151 0.014980 1Cu 2dx2y2 0.024957 0.003141 0.036098 -0.007350 0.039581 0.007819 1Cu 2dxy 0.009709 0.001088 0.012117 0.006949 0.016554 0.005607 1Cu 3dz2 0.116345 0.030006 0.192637 -0.116799 0.186838 -0.014951 1Cu 3dxz 0.161692 0.060135 0.313566 0.161205 0.259129 -0.040385 1Cu 3dyz -0.009266 0.061134 0.032413 -0.000499 0.050781 -0.291838 1Cu 3dx2y2 -0.211215 0.003480 -0.448511 0.096066 -0.381002 -0.112010 1Cu 3dxy -0.045305 0.016743 -0.152888 -0.070723 -0.168024 -0.122663 1Cu 4pz -0.012303 0.107823 0.192324 0.763378 -0.169729 -0.798804 1Cu 4px 0.360581 0.126609 -0.219689 0.289566 0.646307 -0.295274 1Cu 4py 0.171548 -0.029618 0.133218 -0.420841 0.183414 -0.005096 1Cu 4dz2 -0.284403 -0.279944 0.082997 -0.007701 0.467283 -0.290914 1Cu 4dxz -0.275654 -0.015973 0.213448 0.196565 0.719565 0.203876 1Cu 4dyz -0.007844 -1.532297 -0.011855 0.932846 0.100351 -1.008156 1Cu 4dx2y2 0.169352 -0.207901 -0.481680 0.293075 -1.207009 -0.221786 1Cu 4dxy 0.188349 -0.495566 -0.215439 0.263782 -0.503921 -0.419935 1Cu 1f0 -0.004252 0.000748 -0.003386 0.003681 0.001694 -0.000546 1Cu 1f+1 0.002520 0.000837 0.001050 -0.002163 -0.001793 0.007029 1Cu 1f-1 -0.001082 -0.000361 -0.001640 -0.003643 -0.000635 0.004024 1Cu 1f+2 0.004901 0.001326 0.003980 0.008511 -0.002289 -0.009158 1Cu 1f-2 0.001044 -0.000400 -0.000566 0.003572 -0.001640 0.002191 1Cu 1f+3 0.005374 0.000696 0.003977 -0.005318 -0.002844 0.004066 1Cu 1f-3 0.002904 0.001165 0.000718 0.000454 -0.002337 -0.001204 2C 1s 0.000723 0.004760 -0.003516 -0.000756 -0.001438 0.007628 2C 2s 0.001327 0.013542 -0.011527 -0.000928 -0.005408 0.025996 2C 3s -0.091050 -0.102926 0.139701 -0.013435 0.077607 -0.365094 2C 4s 0.401375 0.079504 -0.408177 0.124507 -0.238189 1.253726 2C 5s -1.461940 -0.803846 0.538463 0.514456 0.013027 -0.701492 2C 1pz 0.042310 -0.011524 -0.001986 -0.003322 0.014056 -0.015839 2C 1px -0.013666 -0.113890 -0.006169 -0.067339 -0.010545 0.023830 2C 1py 0.143938 0.190048 -0.001394 -0.079731 0.011572 -0.058237 2C 2pz -0.054401 -0.181932 -0.050967 0.106347 -0.044157 0.316864 2C 2px 0.100437 0.361314 -0.016240 0.317399 -0.190313 0.016612 2C 2py -0.464112 -0.836818 -0.051032 0.399458 -0.122528 0.458061 2C 3pz -0.291878 -0.181712 0.074217 0.132167 0.041371 -0.025657 2C 3px -0.057232 -0.229605 0.008998 -0.010732 -0.158552 0.188534 2C 3py -0.082172 0.304717 0.037835 -0.057386 -0.020907 -0.130210 2C 1dz2 -0.006711 -0.011696 -0.008207 -0.002561 -0.003939 0.007250 2C 1dxz -0.005112 -0.005683 0.019093 0.010574 0.009300 0.002202 2C 1dyz 0.002802 0.014981 0.001179 -0.001497 -0.000100 -0.016731 2C 1dx2y2 0.004136 0.005570 0.000835 0.009821 -0.001850 0.004952 2C 1dxy 0.005424 0.007766 0.013660 -0.011086 0.012469 -0.008747 2C 2dz2 -0.111616 -0.215563 -0.001022 0.076937 0.032885 0.112325 2C 2dxz -0.102369 -0.223947 -0.046362 0.097324 -0.138013 0.129306 2C 2dyz -0.016186 -0.024993 -0.035348 0.137167 -0.051210 0.197707 2C 2dx2y2 0.105021 0.197147 0.032422 -0.013759 0.011609 -0.128898 2C 2dxy 0.069218 0.018306 -0.049931 -0.068806 -0.097075 0.059172 2C 1f0 -0.000359 -0.001140 -0.004000 0.013548 -0.002188 0.016016 2C 1f+1 0.013501 0.008164 0.001322 -0.012453 0.000117 -0.002423 2C 1f-1 0.019095 -0.009672 -0.007841 -0.014513 -0.003971 0.024182 2C 1f+2 -0.026503 -0.025338 0.004783 0.002027 -0.002530 0.009148 2C 1f-2 0.016944 0.003500 -0.001531 0.012151 -0.001532 0.015518 2C 1f+3 -0.009933 -0.009074 0.007398 0.026771 -0.006931 -0.001301 2C 1f-3 0.028290 0.030870 0.000376 -0.005340 -0.005968 -0.005988 3C 1s 0.004083 -0.003357 0.003086 0.001890 0.001456 0.003486 3C 2s 0.011846 -0.009672 0.010451 0.004802 0.005604 0.011074 3C 3s -0.200699 0.052655 -0.126061 -0.038391 -0.080779 -0.168585 3C 4s 0.651375 0.052160 0.358473 0.044429 0.245037 0.633587 3C 5s -2.038565 0.206050 -0.302420 -0.561276 0.105472 -0.714225 3C 1pz 0.149877 -0.132255 -0.005335 0.038377 -0.019147 -0.020216 3C 1px 0.115744 -0.075761 0.007298 0.032210 -0.011587 -0.021423 3C 1py -0.025290 -0.058381 0.011508 -0.022662 0.014186 -0.068623 3C 2pz -0.522410 0.600531 0.076266 -0.220366 0.179934 0.209686 3C 2px -0.399851 0.352676 -0.048609 -0.085189 -0.157343 0.058772 3C 2py -0.018645 -0.009302 -0.105985 0.176026 -0.159133 0.045911 3C 3pz -0.025895 -0.296289 -0.042216 0.053701 0.028255 -0.030589 3C 3px -0.004081 -0.150002 -0.007480 -0.031799 -0.140383 -0.226260 3C 3py 0.429384 -0.127526 0.005225 0.101222 -0.067680 0.054797 3C 1dz2 0.004315 -0.001546 -0.009265 -0.003233 -0.006694 0.003968 3C 1dxz -0.000224 0.002476 0.006726 0.008956 0.008148 0.007692 3C 1dyz -0.010944 0.013545 0.010798 -0.000335 0.007151 0.012674 3C 1dx2y2 0.015979 -0.007367 0.011939 0.009087 0.006318 0.006766 3C 1dxy 0.006234 -0.001686 -0.017012 -0.009470 -0.006737 -0.004263 3C 2dz2 -0.060135 0.013379 0.010495 -0.015782 0.021206 0.073508 3C 2dxz -0.064929 0.092011 -0.010194 -0.005301 -0.026536 0.000006 3C 2dyz -0.033626 0.009532 -0.067318 0.079712 -0.103889 -0.051602 3C 2dx2y2 0.233405 -0.245898 -0.057655 0.126938 -0.121647 -0.116579 3C 2dxy 0.064317 -0.080868 0.014533 0.017285 0.085985 0.025335 3C 1f0 0.005343 -0.015792 -0.002857 -0.001974 0.005643 -0.015705 3C 1f+1 0.036066 -0.020252 0.002746 0.012332 -0.007443 0.001634 3C 1f-1 -0.011529 0.007898 0.002928 0.004669 -0.000425 0.006543 3C 1f+2 -0.026634 -0.004727 0.000952 0.005460 -0.006276 -0.023372 3C 1f-2 -0.024150 0.007021 0.000015 -0.009496 -0.002906 -0.005874 3C 1f+3 0.031142 -0.003272 0.007387 0.019391 0.001643 0.009453 3C 1f-3 -0.007828 0.004438 0.000318 0.011880 -0.002161 0.007797 4C 1s -0.016907 -0.000658 0.003914 0.003322 0.001683 -0.007868 4C 2s -0.054919 -0.001433 0.011960 0.010058 0.005406 -0.024051 4C 3s 0.701294 0.020876 -0.129448 -0.040240 -0.105248 0.262436 4C 4s -1.893362 0.272054 0.379346 -0.245092 0.442870 -0.864519 4C 5s 1.024548 1.824010 -0.203143 -0.816857 0.072474 0.287096 4C 1pz 0.021305 0.065655 0.081559 0.030761 -0.042492 -0.057250 4C 1px -0.038313 -0.007703 -0.217428 -0.152636 0.150972 -0.057127 4C 1py 0.037873 -0.088312 -0.029557 -0.010007 0.046272 -0.048302 4C 2pz -0.505429 -0.631085 -0.564261 -0.329363 0.467972 0.642681 4C 2px 0.401817 0.502771 1.390566 1.704352 -1.702449 0.180332 4C 2py -0.178672 0.075996 0.192322 0.397344 -0.404596 0.365433 4C 3pz -0.745561 0.456571 0.017313 -0.104450 -0.284711 0.283000 4C 3px -0.127643 0.323726 0.548176 0.354939 0.888681 -0.824445 4C 3py -0.323175 0.271552 0.239535 0.105422 0.192833 -0.102330 4C 1dz2 0.003078 0.004185 -0.003662 -0.008930 0.005771 -0.012596 4C 1dxz 0.004505 0.002657 0.007293 0.005480 -0.006453 -0.006188 4C 1dyz -0.011775 0.000495 0.004963 0.002499 0.001496 -0.006249 4C 1dx2y2 -0.004822 -0.000134 0.000562 0.006124 0.000380 -0.006765 4C 1dxy -0.002729 -0.000253 0.010858 -0.005175 -0.002562 -0.013506 4C 2dz2 0.024886 0.124853 -0.107583 -0.362486 0.495083 -0.256548 4C 2dxz 0.329970 0.276021 0.244055 0.360900 -0.815208 0.032140 4C 2dyz -0.062090 0.105521 0.007020 -0.156020 0.047226 -0.103930 4C 2dx2y2 -0.227780 -0.180553 0.003057 0.013213 -0.022425 0.090444 4C 2dxy -0.021868 0.068914 0.200599 0.503467 -0.584344 0.122249 4C 1f0 0.012487 0.003533 -0.000471 0.012285 -0.007843 0.002125 4C 1f+1 0.023558 0.002067 0.002768 0.000057 0.001646 -0.000249 4C 1f-1 -0.007405 -0.010530 -0.004918 -0.000061 -0.005028 0.007156 4C 1f+2 -0.028588 -0.014924 -0.004693 -0.026739 0.010508 0.009070 4C 1f-2 -0.000326 0.000469 0.003317 0.008066 0.003283 0.000001 4C 1f+3 -0.013475 -0.013791 -0.006373 -0.026116 0.010848 0.009126 4C 1f-3 0.017506 -0.009747 -0.009283 -0.024736 0.002211 -0.006112 5C 1s -0.016843 -0.003470 -0.002462 -0.002841 -0.001460 -0.007779 5C 2s -0.054821 -0.012094 -0.007432 -0.008696 -0.004763 -0.024138 5C 3s 0.710081 0.130208 0.099793 0.061341 0.091555 0.160455 5C 4s -1.876780 -0.589635 -0.310910 0.076444 -0.367361 -0.225475 5C 5s 1.242744 -1.491736 0.081960 0.806600 -0.147292 0.422700 5C 1pz -0.034431 0.077694 0.069262 0.050715 -0.048836 -0.015590 5C 1px 0.033794 -0.010754 -0.212681 -0.216128 0.154619 -0.024451 5C 1py -0.026177 0.042664 -0.038512 -0.050255 0.047719 0.079267 5C 2pz 0.056984 -0.138680 -0.351196 -0.812982 0.636753 0.144175 5C 2px -0.655673 0.497861 1.233521 2.373619 -1.795814 0.263834 5C 2py 0.309387 -0.241446 0.137013 0.643008 -0.487749 -0.395516 5C 3pz -0.460162 -0.369374 -0.211534 -0.179017 -0.258618 -0.502773 5C 3px -0.495540 -0.200794 0.575699 0.444542 0.921249 0.996178 5C 3py 0.840820 0.817692 0.195986 0.046727 0.147925 0.416319 5C 1dz2 -0.004428 0.001547 0.002711 -0.003992 0.004518 -0.003475 5C 1dxz 0.001088 0.002017 0.002909 0.003849 -0.004348 0.000173 5C 1dyz 0.016178 0.003625 0.006374 0.002667 -0.001465 0.018429 5C 1dx2y2 -0.009349 0.001287 0.008308 0.000114 -0.003714 0.002076 5C 1dxy 0.004451 0.002305 -0.009771 -0.007750 0.004697 -0.002410 5C 2dz2 0.185108 -0.028498 -0.034724 -0.215591 0.335086 0.033552 5C 2dxz 0.090289 -0.050796 0.062724 0.377678 -0.449302 -0.113454 5C 2dyz 0.080391 0.126893 0.104465 0.289712 -0.351622 -0.098118 5C 2dx2y2 -0.387107 0.242994 0.114147 0.336906 -0.520737 -0.002512 5C 2dxy 0.024642 -0.012929 -0.125183 -0.786084 0.835934 0.217427 5C 1f0 0.009245 0.004112 -0.000520 0.032103 -0.012213 0.009044 5C 1f+1 0.032366 -0.004752 -0.004839 -0.027114 0.008740 -0.001409 5C 1f-1 -0.008236 0.003688 0.002640 0.004493 0.002563 -0.000476 5C 1f+2 0.007501 -0.007447 -0.001989 -0.015411 0.007232 0.000109 5C 1f-2 -0.007481 -0.011061 -0.007110 -0.027295 0.000024 0.007221 5C 1f+3 0.027282 -0.006210 0.004423 -0.028019 0.014963 -0.016813 5C 1f-3 -0.017210 -0.002658 -0.001138 -0.004168 0.003552 0.015415 6C 1s -0.016999 -0.003429 0.001970 -0.002999 0.001603 0.007969 6C 2s -0.055392 -0.011871 0.005807 -0.009131 0.005155 0.024755 6C 3s 0.718254 0.123950 -0.073286 0.055361 -0.090260 -0.179451 6C 4s -1.911688 -0.553303 0.219969 0.127868 0.344102 0.313045 6C 5s 1.284822 -1.518219 -0.093917 0.820038 0.110698 -0.357572 6C 1pz 0.033215 -0.077419 0.068087 -0.052716 -0.047280 -0.015036 6C 1px -0.031660 0.011788 -0.207641 0.219588 0.161250 -0.030173 6C 1py 0.024435 -0.040745 -0.037843 0.052234 0.043712 0.078895 6C 2pz -0.048125 0.138151 -0.334362 0.819053 0.620582 0.143379 6C 2px 0.633391 -0.497297 1.174726 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0.151779 0.012785 32O 4s -0.765789 -0.122390 -0.889909 -0.015274 -0.694838 -0.089800 32O 5s -0.306130 0.053050 0.501488 -0.048295 0.892274 0.137471 32O 1pz -0.004553 0.114867 0.006533 0.024327 -0.017064 -0.009972 32O 1px -0.025369 0.035925 0.011530 0.004771 0.057947 -0.004479 32O 1py 0.100151 0.009138 0.104126 0.001185 0.101243 0.007247 32O 2pz -0.000593 -0.443155 -0.049087 -0.003861 -0.018134 -0.031657 32O 2px 0.135491 -0.140883 0.049963 0.011368 0.048334 -0.004840 32O 2py -0.253693 -0.029016 -0.228854 -0.017060 -0.166559 -0.019433 32O 3pz -0.201209 -0.966669 -0.310960 0.575019 -0.247200 -0.482761 32O 3px 0.715498 -0.268100 0.790892 0.145282 0.510805 -0.106913 32O 3py -0.170781 0.043698 -0.056011 0.005784 -0.095699 0.021857 32O 1dz2 -0.001949 0.003883 -0.001510 0.003475 -0.000503 -0.002445 32O 1dxz -0.003191 -0.005594 -0.004056 -0.004322 -0.001320 0.003245 32O 1dyz 0.000249 0.002331 0.000624 0.003466 -0.000120 -0.003697 32O 1dx2y2 0.006053 -0.001971 0.005569 -0.002580 0.001933 0.001374 32O 1dxy -0.001605 0.000869 -0.000127 0.002422 -0.000127 -0.001413 32O 2dz2 -0.286193 -0.350503 -0.270152 0.042435 -0.143020 -0.028248 32O 2dxz -0.350023 0.372921 -0.214429 -0.083332 -0.120142 0.020520 32O 2dyz -0.045694 -0.574946 -0.110896 -0.027152 -0.046234 0.005322 32O 2dx2y2 0.201992 0.202908 0.180396 -0.041867 0.067213 0.041180 32O 2dxy 0.335330 -0.183145 0.231264 0.024123 0.109928 0.011143 32O 1f0 -0.022858 -0.001614 -0.020385 -0.001448 -0.014593 -0.001730 32O 1f+1 0.013689 0.000823 0.012530 -0.001142 0.008934 0.001962 32O 1f-1 -0.024881 -0.021346 -0.025475 -0.003217 -0.016900 -0.000971 32O 1f+2 0.017625 0.008374 0.016844 0.001879 0.011883 0.000564 32O 1f-2 -0.017484 0.024331 -0.011366 0.002866 -0.009132 -0.001932 32O 1f+3 0.010843 -0.001859 0.009475 -0.000843 0.006872 0.001284 32O 1f-3 0.009062 -0.012387 0.006611 -0.000335 0.005885 0.000702 33O 1s 0.002129 0.000101 -0.004761 0.001380 -0.000138 0.001800 33O 2s 0.008127 0.002353 -0.015614 0.007538 0.004808 0.006327 33O 3s -0.086188 -0.052645 0.102088 -0.103784 -0.122935 -0.039382 33O 4s 0.313359 0.245617 -0.210368 0.374747 0.589605 0.035685 33O 5s 1.183921 0.851402 -1.107522 1.279972 1.635628 0.356522 33O 1pz 0.003053 0.012874 -0.009654 0.032564 0.010647 0.028631 33O 1px 0.008732 -0.018906 -0.020888 -0.018382 0.003436 -0.035067 33O 1py 0.022499 -0.008912 -0.022675 -0.014709 0.007666 -0.001934 33O 2pz 0.223512 0.145731 -0.174840 0.215516 0.334253 -0.004234 33O 2px -0.243686 -0.155850 0.196663 -0.275140 -0.391990 -0.015283 33O 2py 0.034444 0.020381 -0.029253 -0.007733 0.046297 -0.011513 33O 3pz 0.143092 -0.013235 -0.335016 0.429191 -0.307263 0.187899 33O 3px -0.340683 0.021373 0.375675 -0.617674 -0.769972 -0.032592 33O 3py -0.109601 0.089829 0.020197 -0.113808 -0.470462 0.053689 33O 1dz2 0.000059 -0.001545 -0.000388 0.000710 -0.001366 0.000822 33O 1dxz 0.000632 0.003190 -0.003812 0.004279 0.004878 0.000873 33O 1dyz 0.001357 -0.001605 -0.004004 -0.000173 0.001594 0.001836 33O 1dx2y2 -0.000694 -0.000233 0.001006 -0.001652 -0.000648 -0.001139 33O 1dxy -0.001141 0.002520 -0.002321 -0.001031 0.004213 -0.001215 33O 2dz2 -0.009213 0.035356 -0.047445 0.157996 -0.067336 0.054953 33O 2dxz -0.076463 -0.080342 0.052604 -0.152679 -0.105684 -0.078637 33O 2dyz 0.042024 0.057492 -0.151243 0.006460 0.110057 0.141112 33O 2dx2y2 0.006649 0.067541 -0.076439 0.076542 0.220347 -0.101472 33O 2dxy -0.042514 0.023061 -0.094671 0.009948 0.181380 -0.061977 33O 1f0 -0.003343 -0.002377 0.004534 -0.005595 -0.003773 -0.002121 33O 1f+1 -0.007188 -0.002060 0.006424 -0.008603 -0.006040 -0.000422 33O 1f-1 0.000039 -0.000545 -0.005319 0.001424 0.008405 -0.001974 33O 1f+2 0.009466 0.004752 -0.008473 0.009625 0.007137 0.001869 33O 1f-2 -0.002641 -0.001578 0.000782 -0.002892 -0.000538 -0.001205 33O 1f+3 0.003903 0.002451 -0.005524 0.004933 0.006630 0.001667 33O 1f-3 -0.003745 -0.001818 0.002644 -0.000307 0.000484 -0.001665 34O 1s 0.001126 0.000173 0.004373 -0.002643 -0.000358 0.000915 34O 2s 0.005381 -0.000961 0.014063 -0.012852 -0.006474 0.003912 34O 3s -0.079082 0.031568 -0.087167 0.158112 0.135238 -0.036238 34O 4s 0.328082 -0.156952 0.160906 -0.542211 -0.618388 0.074815 34O 5s 1.327132 -0.504177 0.939446 -1.991669 -1.853573 0.175978 34O 1pz 0.000455 0.005689 0.020686 -0.022945 -0.005359 -0.011206 34O 1px -0.008485 -0.031391 -0.027568 -0.040963 -0.009647 0.037575 34O 1py -0.024565 -0.007650 -0.029512 0.004110 0.003198 -0.006875 34O 2pz -0.014254 0.001163 -0.004674 0.026491 0.019737 -0.011024 34O 2px 0.318574 -0.128968 0.198299 -0.517167 -0.550911 0.015990 34O 2py -0.091032 0.032386 -0.050850 0.078131 0.113975 0.017092 34O 3pz 0.010119 -0.109337 0.041106 0.268843 0.594482 0.232375 34O 3px 0.521394 0.205230 0.575161 -0.996083 -0.448560 0.275124 34O 3py 0.041928 -0.063476 -0.141608 -0.065091 -0.632333 -0.355373 34O 1dz2 0.000664 -0.001386 0.000462 -0.004035 -0.001351 -0.000047 34O 1dxz 0.000376 0.001835 -0.000456 -0.000133 0.001218 0.001022 34O 1dyz -0.000258 0.000211 -0.004558 0.000354 0.003957 -0.000644 34O 1dx2y2 -0.001247 0.001474 -0.003381 0.005022 0.004447 -0.002065 34O 1dxy 0.000373 -0.002602 0.000221 -0.001903 -0.003488 -0.001801 34O 2dz2 -0.015072 0.079298 -0.055406 0.138834 0.150446 -0.088548 34O 2dxz 0.032292 0.014115 -0.016047 -0.033887 0.155425 0.043014 34O 2dyz -0.005684 0.050504 -0.159175 0.079776 0.185032 0.013394 34O 2dx2y2 0.086037 -0.051422 0.028086 -0.185597 -0.168926 -0.037911 34O 2dxy -0.054001 0.022472 -0.032206 0.136202 -0.048955 -0.149169 34O 1f0 -0.000208 0.000086 -0.002481 -0.000999 0.002183 -0.000429 34O 1f+1 -0.007990 0.002278 -0.008086 0.013664 0.009610 -0.003083 34O 1f-1 0.001214 -0.000316 0.000335 -0.003920 -0.001225 0.001266 34O 1f+2 0.000763 -0.000414 -0.003953 0.002847 0.006357 -0.000759 34O 1f-2 0.002463 -0.000188 -0.000993 0.001293 0.005474 0.001418 34O 1f+3 -0.008254 0.002235 -0.006228 0.012862 0.007301 -0.004100 34O 1f-3 0.007017 0.000384 0.006209 -0.009753 -0.005480 0.002240 35O 1s 0.000631 -0.000813 0.002174 -0.001901 -0.001837 0.007082 35O 2s 0.001603 -0.002904 0.008146 -0.008595 -0.010117 0.019411 35O 3s -0.015254 0.020774 -0.078810 0.104325 0.133146 -0.057724 35O 4s 0.069375 0.015393 0.259362 -0.387695 -0.534141 -0.135203 35O 5s 0.401174 -0.459480 1.104579 -1.794049 -1.577394 0.723366 35O 1pz 0.015119 0.002768 0.022184 -0.018998 -0.002763 0.025986 35O 1px -0.035135 0.009240 -0.036021 -0.040630 -0.003657 -0.007591 35O 1py -0.003524 0.007280 0.006873 0.023486 -0.001764 -0.006344 35O 2pz 0.036780 0.023042 0.035238 -0.042909 -0.062686 0.062294 35O 2px 0.091759 -0.008475 0.253661 -0.396194 -0.440745 0.086191 35O 2py 0.048234 0.009520 0.125746 -0.154643 -0.209175 0.067589 35O 3pz -0.032881 -0.109315 0.184857 0.055939 0.844346 -0.809148 35O 3px 0.091082 -0.732328 0.630928 -0.428960 -0.447796 -0.286490 35O 3py -0.009796 -0.215140 0.284281 -0.119299 0.307095 -0.595237 35O 1dz2 -0.000321 -0.000970 0.003731 -0.003166 -0.004157 0.000133 35O 1dxz 0.001341 0.000581 -0.001306 0.001434 0.003529 -0.002196 35O 1dyz 0.000966 0.000929 0.003639 0.000927 -0.003094 0.000530 35O 1dx2y2 -0.000031 0.002204 -0.002108 0.001595 0.000603 0.001726 35O 1dxy 0.001725 0.001245 -0.001541 0.001809 0.002537 0.000900 35O 2dz2 -0.027708 0.045599 -0.031973 0.018758 -0.002328 0.082705 35O 2dxz -0.020883 -0.036998 -0.023216 -0.128983 0.193505 -0.198167 35O 2dyz 0.001284 -0.001744 0.072005 -0.064716 -0.134481 0.208082 35O 2dx2y2 -0.043007 -0.018451 0.058652 -0.128726 -0.219368 0.058359 35O 2dxy -0.024012 -0.042111 0.071305 -0.063263 -0.087189 -0.014066 35O 1f0 -0.001643 0.001018 -0.003063 0.004014 0.000390 0.000748 35O 1f+1 -0.002660 0.001915 -0.008334 0.009248 0.004795 0.000788 35O 1f-1 -0.001191 0.000498 0.001197 0.004531 -0.003203 -0.001005 35O 1f+2 0.003442 -0.000287 0.000434 -0.000647 0.004034 -0.002071 35O 1f-2 0.000504 -0.000726 0.004588 -0.002201 -0.005022 -0.001149 35O 1f+3 0.000044 0.001851 -0.001124 0.003666 0.002930 -0.001477 35O 1f-3 -0.003624 0.001075 -0.012132 0.012112 0.009919 -0.000725 336 337 338 339 340 341 1.79422 1.79627 1.81063 1.81083 1.81298 1.82426 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000798 -0.001499 0.003477 0.002867 -0.000314 0.000773 0Cu 2s -0.001277 0.002886 -0.006459 -0.004252 0.001646 -0.001546 0Cu 3s 0.008618 -0.015422 0.036185 0.031590 -0.001517 0.007852 0Cu 4s -0.000083 -0.008671 0.018749 -0.001248 -0.017738 0.004854 0Cu 5s -0.063261 0.164682 -0.574951 -0.317771 0.189411 -0.059360 0Cu 6s 0.082949 0.093866 -0.113854 0.030360 0.039292 -0.022806 0Cu 1pz -0.006919 -0.005150 -0.003906 0.000040 -0.000075 -0.004260 0Cu 1px 0.001681 -0.000362 0.002171 0.006695 0.000423 -0.001423 0Cu 1py -0.001485 -0.010572 -0.000206 -0.002721 0.001149 0.005650 0Cu 2pz 0.025438 0.022515 0.018503 -0.004261 0.005778 0.021900 0Cu 2px -0.006029 0.000150 -0.004751 -0.025611 -0.000999 0.008094 0Cu 2py 0.008306 0.046801 -0.000777 0.017211 0.001803 -0.023475 0Cu 3pz -0.037281 -0.070018 -0.069296 0.045353 -0.061449 -0.098846 0Cu 3px 0.007216 0.009927 -0.020848 0.049969 -0.004209 -0.041676 0Cu 3py -0.040066 -0.154436 0.014223 -0.096665 -0.062036 0.061337 0Cu 1dz2 -0.015273 -0.004493 0.002198 0.001256 -0.003587 -0.016986 0Cu 1dxz 0.002282 0.011923 0.009293 -0.000027 -0.011538 0.015704 0Cu 1dyz -0.016746 -0.005666 -0.011023 0.007969 -0.007548 0.012704 0Cu 1dx2y2 0.004897 -0.000912 -0.011917 0.003759 0.010472 0.005591 0Cu 1dxy -0.003319 0.017846 0.004503 0.008839 -0.008415 -0.010848 0Cu 2dz2 -0.013378 -0.007743 0.001184 0.009449 -0.007281 -0.011483 0Cu 2dxz 0.006024 0.005647 0.015654 0.002329 -0.000499 0.017751 0Cu 2dyz -0.023318 -0.006630 -0.007054 0.006880 -0.007930 0.007406 0Cu 2dx2y2 -0.001673 0.000055 -0.015161 -0.011558 0.004656 0.005494 0Cu 2dxy -0.005494 0.026019 -0.006061 0.012908 0.005214 -0.005241 0Cu 3dz2 0.206637 0.079740 -0.000603 -0.101537 0.070138 0.143039 0Cu 3dxz -0.068021 -0.093060 -0.143461 -0.032988 0.068121 -0.192950 0Cu 3dyz 0.369148 0.067392 0.158869 -0.170893 0.141132 -0.084123 0Cu 3dx2y2 0.010015 0.016442 0.181069 0.059661 -0.054422 -0.065464 0Cu 3dxy 0.121933 -0.290905 0.036238 -0.130366 0.035485 0.081667 0Cu 4pz 0.093251 0.437517 0.607807 -0.461077 0.625253 0.880932 0Cu 4px 0.003964 -0.079285 0.170366 -0.352911 0.076311 0.336352 0Cu 4py 0.346604 1.231815 -0.172918 0.917265 0.781552 -0.279214 0Cu 4dz2 -0.053590 0.130449 -0.113093 0.031794 0.241547 0.499896 0Cu 4dxz 0.032573 -0.323047 -0.218964 -0.136550 0.122301 -0.553463 0Cu 4dyz -0.326666 0.177897 0.100235 -0.003987 0.326538 0.251700 0Cu 4dx2y2 -0.075111 0.119171 0.367803 0.025964 -0.322542 -0.256834 0Cu 4dxy -0.224452 -0.652672 -0.053175 -0.191126 0.204049 0.316757 0Cu 1f0 -0.002984 -0.004748 -0.000947 -0.003184 -0.003578 0.006236 0Cu 1f+1 0.001434 -0.001473 -0.001502 0.001414 -0.003431 0.001621 0Cu 1f-1 -0.005849 -0.012206 -0.004400 -0.000631 -0.007648 -0.003135 0Cu 1f+2 -0.000839 0.000388 0.004785 -0.003925 0.003697 0.007419 0Cu 1f-2 0.003403 -0.007962 0.004391 -0.008860 -0.002817 0.002270 0Cu 1f+3 0.000262 0.001342 -0.003698 0.007350 0.001463 -0.004463 0Cu 1f-3 -0.005346 -0.001082 0.002066 -0.002261 -0.005300 0.001158 1Cu 1s -0.000653 -0.001294 0.003458 0.002759 -0.000551 0.000683 1Cu 2s 0.001036 0.002310 -0.005274 -0.005198 -0.000142 -0.001291 1Cu 3s -0.007062 -0.013616 0.037885 0.028609 -0.007652 0.007068 1Cu 4s 0.000496 -0.005177 0.001360 0.016928 0.014933 0.003341 1Cu 5s 0.023950 0.120347 -0.422705 -0.471657 -0.066016 -0.041586 1Cu 6s -0.072281 0.098674 0.009207 -0.121280 -0.027168 -0.027908 1Cu 1pz -0.006120 0.007280 0.001454 0.004174 -0.000783 0.004538 1Cu 1px 0.001347 0.000535 -0.007283 -0.000633 0.001880 0.002008 1Cu 1py -0.000012 0.011088 0.003212 -0.000650 0.000271 -0.005864 1Cu 2pz 0.022223 -0.030581 -0.001446 -0.019419 0.008320 -0.023325 1Cu 2px -0.004780 -0.001028 0.027131 -0.000978 -0.006100 -0.010207 1Cu 2py 0.001758 -0.048449 -0.017750 0.006588 0.005951 0.024013 1Cu 3pz -0.029291 0.084124 -0.034671 0.069931 -0.065624 0.105160 1Cu 3px 0.005000 -0.006224 -0.046831 0.030755 0.001648 0.044488 1Cu 3py -0.018368 0.154577 0.085781 -0.049797 -0.078631 -0.059540 1Cu 1dz2 0.015529 -0.006057 0.001063 0.000547 0.003883 -0.016532 1Cu 1dxz -0.000210 0.013160 0.003147 0.008970 0.007911 0.015276 1Cu 1dyz 0.015181 -0.006628 0.004304 -0.011980 0.009042 0.012930 1Cu 1dx2y2 -0.005436 -0.001061 0.001341 -0.011949 -0.008686 0.005485 1Cu 1dxy 0.005629 0.017394 0.011328 0.002595 0.003216 -0.011731 1Cu 2dz2 0.012613 -0.008750 0.009025 -0.000953 0.006197 -0.011649 1Cu 2dxz -0.004323 0.007017 0.004968 0.013708 -0.003249 0.017530 1Cu 2dyz 0.021272 -0.008402 0.003924 -0.007418 0.008279 0.007265 1Cu 2dx2y2 0.000273 -0.000642 -0.014009 -0.010915 -0.000425 0.005840 1Cu 2dxy 0.008170 0.023975 0.010815 -0.010556 -0.008261 -0.004536 1Cu 3dz2 -0.206624 0.099140 -0.091141 0.030849 -0.064308 0.142614 1Cu 3dxz 0.047221 -0.109673 -0.068699 -0.130719 -0.029341 -0.190254 1Cu 3dyz -0.361627 0.100478 -0.122153 0.192305 -0.152480 -0.085898 1Cu 3dx2y2 0.004103 0.023608 0.092603 0.154087 0.014590 -0.067368 1Cu 3dxy -0.159501 -0.270805 -0.127592 0.077952 0.001518 0.079653 1Cu 4pz 0.042413 -0.491249 0.408763 -0.604758 0.669181 -0.935266 1Cu 4px 0.019944 0.044287 0.326350 -0.236984 0.045078 -0.339978 1Cu 4py 0.177292 -1.203945 -0.767329 0.531956 0.930430 0.241309 1Cu 4dz2 0.059232 0.090960 0.001620 -0.135334 -0.204366 0.511676 1Cu 4dxz -0.084949 -0.334940 -0.179495 -0.156313 -0.072865 -0.552555 1Cu 4dyz 0.372641 0.069647 -0.005071 0.029380 -0.290187 0.265359 1Cu 4dx2y2 0.121110 0.138263 0.112777 0.336392 0.255078 -0.281318 1Cu 4dxy 0.140833 -0.688757 -0.258009 -0.032547 -0.093901 0.331897 1Cu 1f0 -0.002240 0.004987 0.003112 -0.000515 -0.004585 -0.006132 1Cu 1f+1 0.001660 0.001735 -0.001700 0.001156 -0.003497 -0.001294 1Cu 1f-1 -0.004320 0.013148 0.000910 0.002896 -0.008994 0.003733 1Cu 1f+2 -0.000888 -0.000887 0.003518 -0.005218 0.003656 -0.007975 1Cu 1f-2 0.004468 0.007273 0.007182 -0.007339 -0.003609 -0.002118 1Cu 1f+3 -0.000055 -0.000766 -0.006286 0.005670 0.001907 0.004597 1Cu 1f-3 -0.005307 0.001458 0.001172 -0.003045 -0.005150 -0.001115 2C 1s 0.000901 0.006844 -0.020048 -0.014817 -0.022201 0.000907 2C 2s 0.003998 0.024186 -0.072454 -0.053955 -0.079862 0.004027 2C 3s -0.037068 -0.326307 0.979533 0.733633 1.085804 -0.056140 2C 4s 0.015828 1.006862 -3.006082 -2.261263 -3.483893 0.184168 2C 5s 0.642353 -0.223560 -0.446522 -0.063363 -0.405881 0.533473 2C 1pz -0.053049 -0.049274 0.252508 0.152613 0.190006 -0.080112 2C 1px 0.026790 -0.012124 0.052040 -0.002093 0.008768 0.137171 2C 1py 0.006512 -0.044273 0.139380 0.110076 0.215316 0.036716 2C 2pz 0.134572 0.400632 -1.530776 -1.076563 -1.535348 0.367379 2C 2px 0.019242 0.073364 -0.268067 -0.159112 -0.095365 -0.548868 2C 2py -0.010833 0.300229 -0.949440 -0.726202 -1.359357 -0.088175 2C 3pz 0.099551 0.021914 -0.484286 -0.235246 -0.518730 0.128726 2C 3px 0.167011 0.171128 -0.101280 -0.108825 -0.113406 0.109432 2C 3py 0.116171 0.012603 -0.048926 -0.101449 -0.024690 0.058657 2C 1dz2 0.011997 0.007120 0.007584 0.014726 0.012490 0.004734 2C 1dxz -0.020843 -0.019832 -0.009681 0.011472 -0.009875 -0.006622 2C 1dyz 0.002007 -0.001518 0.019852 0.010875 0.035161 -0.018114 2C 1dx2y2 -0.001602 0.005338 -0.004940 0.006278 0.000172 -0.015303 2C 1dxy -0.013353 -0.027003 -0.007578 0.004132 0.005786 0.032212 2C 2dz2 0.002085 0.142746 -0.494122 -0.346441 -0.577339 0.087507 2C 2dxz 0.064864 0.051152 -0.201466 -0.182574 -0.231772 -0.031460 2C 2dyz 0.006144 0.206544 -0.661853 -0.483561 -0.751251 0.006977 2C 2dx2y2 0.000788 -0.045447 0.188767 0.153813 0.313287 -0.081849 2C 2dxy 0.084925 0.001316 -0.125432 -0.128737 -0.058441 0.100774 2C 1f0 -0.002013 0.023549 -0.007063 0.004410 -0.010442 -0.040039 2C 1f+1 0.002247 -0.014928 -0.023144 -0.009902 0.001523 0.033736 2C 1f-1 -0.004155 0.008259 -0.007252 -0.012856 -0.028155 0.021392 2C 1f+2 -0.001655 -0.016416 0.000097 0.007143 -0.009525 0.023639 2C 1f-2 -0.016448 -0.006777 -0.007045 -0.004566 -0.018692 -0.023498 2C 1f+3 -0.003517 -0.009599 -0.001123 0.003764 0.000811 -0.039649 2C 1f-3 0.000399 0.001959 -0.003219 -0.008761 0.014029 -0.016284 3C 1s 0.011182 0.007522 -0.031867 0.003941 0.004169 -0.003911 3C 2s 0.040815 0.026610 -0.114754 0.013271 0.014356 -0.014219 3C 3s -0.521168 -0.357561 1.559509 -0.191770 -0.210227 0.215111 3C 4s 1.530909 1.108734 -4.902246 0.761593 0.704565 -0.750951 3C 5s 0.722498 -0.047899 -0.125799 -0.189778 0.095706 -0.326184 3C 1pz -0.058711 0.045348 0.255599 -0.058692 -0.015160 0.046834 3C 1px -0.094571 -0.167761 0.118805 -0.038731 -0.035505 0.009327 3C 1py 0.104678 0.056177 -0.308981 -0.024034 0.038564 -0.015211 3C 2pz 0.448975 -0.047667 -1.598135 0.360352 0.188913 -0.327828 3C 2px 0.372625 0.782780 -0.906253 0.342519 0.170588 -0.089158 3C 2py -0.728126 -0.434873 2.199906 -0.102217 -0.256152 0.278715 3C 3pz 0.126410 0.063089 -0.013057 -0.102603 -0.053710 -0.035162 3C 3px -0.049323 -0.074391 -0.129618 0.029639 -0.049103 0.115795 3C 3py -0.371962 -0.124698 0.617741 -0.059976 -0.158453 0.212308 3C 1dz2 -0.004721 0.022182 -0.007771 0.006205 -0.006915 0.019439 3C 1dxz 0.001869 -0.028653 0.004224 -0.011157 -0.004187 -0.018587 3C 1dyz 0.018879 0.002723 -0.030900 0.015018 0.011427 -0.023297 3C 1dx2y2 0.012241 0.002436 -0.003077 -0.013768 -0.009513 -0.013991 3C 1dxy -0.011551 -0.012078 -0.027022 0.011936 -0.000950 0.010215 3C 2dz2 -0.037940 0.018874 0.224244 0.023375 0.000432 0.029232 3C 2dxz 0.068797 -0.042837 -0.440254 0.125970 0.030265 -0.076145 3C 2dyz -0.311226 -0.183037 0.907251 -0.083528 -0.108701 0.134339 3C 2dx2y2 -0.278694 -0.162911 0.735339 -0.110674 -0.110683 0.129372 3C 2dxy -0.172367 -0.219641 0.646995 -0.154182 -0.066703 0.060895 3C 1f0 -0.007247 -0.037199 0.010284 -0.026173 -0.009827 0.005337 3C 1f+1 -0.002234 0.038097 0.008126 -0.008899 -0.003289 0.010159 3C 1f-1 0.008419 0.020816 -0.007654 0.015428 0.011561 -0.008011 3C 1f+2 0.005168 0.010042 0.028916 -0.018081 -0.008573 0.001067 3C 1f-2 -0.006758 -0.029919 -0.001222 0.008898 0.000496 -0.005037 3C 1f+3 -0.001290 -0.035475 -0.024245 -0.006729 0.004141 -0.029069 3C 1f-3 -0.001499 -0.012252 0.011657 0.007054 -0.007860 -0.015066 4C 1s 0.001965 -0.003513 0.008096 0.005348 0.004533 0.001728 4C 2s 0.005742 -0.011548 0.026888 0.017645 0.014355 0.005782 4C 3s 0.019324 0.260274 -0.780377 -0.550216 -0.453316 -0.002156 4C 4s -0.228971 -1.056604 3.494306 2.459100 2.290515 -0.233337 4C 5s -0.521622 -0.175476 1.143817 0.690734 0.570457 -0.386043 4C 1pz -0.011427 -0.126090 0.014900 0.011007 0.183134 -0.045215 4C 1px 0.039860 0.305944 0.079662 0.048446 0.030212 0.158332 4C 1py 0.055042 0.046813 0.025942 0.079527 0.056059 0.027380 4C 2pz 0.085598 1.334199 -0.748979 -0.611772 -1.906661 0.510781 4C 2px -0.481519 -3.015957 -0.985201 -0.599164 -0.059318 -1.494128 4C 2py -0.190156 -0.391989 -0.817056 -0.703491 -0.983375 -0.244892 4C 3pz 0.616955 0.391545 -0.964767 -0.734556 -1.275665 0.458566 4C 3px -0.946282 -0.820558 -0.717039 0.033867 -0.828681 -0.116026 4C 3py 0.005426 -0.097685 -0.829617 -0.258961 -1.018002 0.253580 4C 1dz2 0.009211 0.000292 0.007988 0.001874 0.012890 0.001656 4C 1dxz -0.005478 -0.003831 0.003343 0.006247 0.004380 -0.014366 4C 1dyz 0.000624 -0.001290 0.000402 0.008382 0.020753 -0.014320 4C 1dx2y2 0.001402 0.000418 0.008865 -0.001861 -0.003780 -0.015303 4C 1dxy 0.001827 -0.010187 -0.001331 -0.000530 0.000428 0.028466 4C 2dz2 -0.036749 0.395288 0.364909 0.348183 0.308238 0.163610 4C 2dxz 0.156857 -0.813783 -0.115748 -0.200165 0.464181 -0.390458 4C 2dyz -0.053415 -0.189218 0.498369 0.380909 0.485906 0.076735 4C 2dx2y2 -0.024128 -0.136190 0.022976 0.027363 -0.171367 0.152522 4C 2dxy 0.054967 -0.533912 0.130715 0.016998 0.250462 -0.617863 4C 1f0 0.004235 -0.006861 -0.040398 -0.011113 -0.008063 0.013080 4C 1f+1 0.014246 0.014783 -0.041559 -0.010348 -0.004010 0.000933 4C 1f-1 0.015922 0.035596 -0.074496 -0.052548 -0.056092 0.003188 4C 1f+2 0.001188 0.021956 0.052893 0.035830 0.011652 0.005500 4C 1f-2 -0.003147 -0.001778 -0.029807 -0.031145 -0.024298 0.008718 4C 1f+3 0.014810 0.033691 -0.002248 0.010058 -0.008129 0.031344 4C 1f-3 0.010950 0.040514 0.001504 -0.023986 0.000351 0.020328 5C 1s -0.000081 -0.003469 0.010771 0.000284 -0.004425 0.000600 5C 2s -0.000303 -0.011450 0.035062 0.001970 -0.014686 0.002656 5C 3s 0.231711 0.265430 -0.995937 -0.156057 0.211252 -0.109308 5C 4s -1.290919 -1.117364 4.559910 0.556946 -0.802857 0.590454 5C 5s -0.543799 -0.274623 1.186089 0.449179 -0.261296 0.335821 5C 1pz -0.036702 0.038428 0.097313 -0.008081 0.026682 -0.062794 5C 1px -0.030110 -0.221726 -0.006416 -0.067565 0.029213 0.241135 5C 1py 0.026194 -0.029676 -0.148113 0.118455 0.065758 0.004451 5C 2pz 0.268153 -0.405390 -1.345755 0.177160 0.127055 0.512347 5C 2px 0.563297 2.272097 -0.231421 0.748520 -0.078901 -2.203794 5C 2py -0.507417 0.071668 2.122872 -0.717199 -0.382530 -0.055790 5C 3pz 0.293666 0.041708 -1.010913 0.379590 0.183514 -0.026950 5C 3px 1.169079 0.403892 0.059514 -0.378525 0.252664 -0.886205 5C 3py -0.794183 -0.214900 1.688678 -0.391128 -0.185732 0.223366 5C 1dz2 0.005449 0.015476 -0.006037 0.006130 0.005756 -0.001498 5C 1dxz -0.000400 -0.021585 -0.004339 -0.007489 0.005237 -0.011264 5C 1dyz 0.002198 0.004404 -0.014083 0.011518 0.002125 -0.003004 5C 1dx2y2 0.012998 0.002444 -0.012715 0.004503 -0.001677 -0.007501 5C 1dxy -0.000643 -0.018170 -0.011708 0.008105 -0.004253 -0.008538 5C 2dz2 0.126790 -0.341696 -0.342182 -0.200889 0.042416 0.045827 5C 2dxz -0.105401 0.559288 0.209278 0.040180 -0.044518 -0.040238 5C 2dyz 0.182281 0.484596 -0.690911 0.094611 0.033178 -0.289548 5C 2dx2y2 0.076557 0.495210 -0.393607 0.484640 -0.006089 -0.366286 5C 2dxy 0.235101 -0.378065 -0.406375 -0.160228 0.134159 0.388225 5C 1f0 -0.009017 0.018991 0.062937 0.000316 -0.013896 -0.006956 5C 1f+1 -0.006705 -0.025405 -0.017158 -0.020871 -0.017267 0.014667 5C 1f-1 0.004213 -0.001144 -0.000632 0.001809 0.003626 -0.008742 5C 1f+2 -0.031563 -0.037596 0.070424 0.006668 0.005594 0.014959 5C 1f-2 -0.030126 -0.029868 0.049889 0.018544 -0.002489 0.026411 5C 1f+3 0.014533 0.006493 -0.066251 -0.024962 0.012033 0.011051 5C 1f-3 -0.014567 -0.014097 0.029525 0.017919 -0.021083 0.014540 6C 1s 0.000606 -0.002741 0.003332 0.010867 0.002597 0.000206 6C 2s 0.001995 -0.009149 0.011891 0.035186 0.008628 0.001217 6C 3s -0.267514 0.259487 -0.384917 -0.946594 -0.041002 -0.095976 6C 4s 1.432950 -1.142289 1.568286 4.345817 0.064479 0.558279 6C 5s 0.616229 -0.346343 0.716572 1.038025 0.083301 0.345997 6C 1pz -0.044224 -0.036368 -0.006583 -0.089473 0.044423 0.060650 6C 1px 0.003760 0.218488 0.080674 -0.012334 0.001325 -0.241841 6C 1py 0.032723 0.037740 -0.071690 0.176652 0.055084 -0.005477 6C 2pz 0.380295 0.408252 0.140106 1.335906 -0.098668 -0.497311 6C 2px 0.236296 -2.243859 -0.806466 0.428093 0.148367 2.213863 6C 2py -0.592747 -0.112410 0.191189 -2.245826 -0.128884 0.044622 6C 3pz 0.243898 -0.045521 -0.173139 1.114661 0.050066 0.038531 6C 3px 1.059801 -0.509414 0.320627 -0.106699 0.252241 0.911197 6C 3py -0.695875 0.256788 0.092279 -1.784455 0.052745 -0.257526 6C 1dz2 -0.003507 0.015487 0.004659 -0.008719 -0.006156 -0.000808 6C 1dxz -0.002363 -0.021622 -0.009838 -0.002320 -0.002922 -0.010022 6C 1dyz -0.002373 0.002837 0.007654 -0.015896 -0.001740 -0.003524 6C 1dx2y2 -0.012229 0.003583 0.003085 -0.012475 0.002439 -0.008420 6C 1dxy -0.001781 -0.018102 0.005084 -0.012448 0.004857 -0.009091 6C 2dz2 -0.196737 -0.316390 -0.284619 -0.274718 0.048392 0.046743 6C 2dxz 0.180576 0.547531 0.111906 0.186372 -0.013377 -0.035428 6C 2dyz -0.154542 0.477773 -0.035522 -0.695106 0.035486 -0.291878 6C 2dx2y2 -0.006678 0.464932 0.413881 -0.502538 -0.022940 -0.371850 6C 2dxy -0.311263 -0.353167 -0.273503 -0.361778 -0.022049 0.382532 6C 1f0 -0.014370 -0.019144 -0.016497 -0.061885 -0.002777 0.007154 6C 1f+1 -0.001800 0.025123 0.022582 0.008793 -0.023631 -0.014252 6C 1f-1 0.003837 0.000679 -0.001294 0.001767 0.003958 0.008358 6C 1f+2 -0.030253 0.038944 -0.017614 -0.065444 0.015567 -0.015954 6C 1f-2 -0.029391 0.032619 -0.026838 -0.044073 0.005656 -0.027024 6C 1f+3 0.018510 -0.008029 0.039633 0.059658 -0.001714 -0.011424 6C 1f-3 -0.014912 0.015824 -0.025817 -0.026818 -0.014907 -0.013287 7C 1s -0.001466 -0.003571 0.005988 0.005827 -0.006224 0.001650 7C 2s -0.004136 -0.012023 0.019813 0.019474 -0.020022 0.005519 7C 3s -0.062794 0.298896 -0.600529 -0.553865 0.630494 -0.007322 7C 4s 0.413194 -1.242023 2.634388 2.455450 -3.096165 -0.179149 7C 5s 0.554199 -0.269235 0.750228 0.852098 -0.857623 -0.351397 7C 1pz -0.000446 0.135222 0.020813 0.008499 0.180158 0.030304 7C 1px -0.000504 -0.309058 -0.065648 -0.050909 0.055350 -0.161897 7C 1py 0.040947 -0.048640 -0.076349 0.002150 0.071649 -0.024472 7C 2pz 0.004917 -1.408722 0.397517 0.371127 -2.032354 -0.401103 7C 2px -0.052675 3.057150 0.828603 0.683556 -0.379887 1.507253 7C 2py -0.060950 0.380337 0.694373 0.475753 -1.203427 0.280589 7C 3pz 0.776966 -0.490766 0.680812 0.488192 -1.446381 -0.395911 7C 3px -0.791373 0.844758 0.125080 0.639110 -0.949145 0.139722 7C 3py 0.154287 0.058477 0.302106 0.562921 -1.145261 -0.213074 7C 1dz2 -0.007915 0.001533 0.001719 0.004593 -0.012879 0.002506 7C 1dxz 0.006433 -0.004585 0.006160 0.001531 -0.007778 -0.014016 7C 1dyz 0.000286 -0.001999 0.004670 -0.003737 -0.022497 -0.013835 7C 1dx2y2 -0.000269 0.000283 0.000732 0.009759 0.001572 -0.015784 7C 1dxy -0.003684 -0.009832 -0.001039 -0.001678 0.000548 0.028856 7C 2dz2 0.120580 0.385399 0.348787 0.199810 -0.417166 0.189221 7C 2dxz -0.269593 -0.808190 -0.276585 -0.070601 -0.389411 -0.365880 7C 2dyz 0.071388 -0.221616 0.376945 0.323475 -0.596585 0.093292 7C 2dx2y2 0.004692 -0.143468 0.052721 0.037010 0.175879 0.148479 7C 2dxy -0.105206 -0.551059 0.012134 0.129522 -0.271678 -0.615386 7C 1f0 0.008255 0.005856 0.017229 0.034057 -0.016568 -0.012892 7C 1f+1 0.015305 -0.017060 0.017055 0.036303 -0.011458 -0.000774 7C 1f-1 0.017840 -0.040393 0.054647 0.051353 -0.071841 -0.001369 7C 1f+2 -0.006056 -0.020001 -0.043741 -0.039945 0.025472 -0.005084 7C 1f-2 0.000660 -0.000282 0.032578 0.018594 -0.033581 -0.008661 7C 1f+3 0.010694 -0.034597 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-0.230669 -0.149240 0.034542 -0.122947 0.027548 33O 2dx2y2 -0.183574 -0.112990 -0.104979 -0.125785 0.031320 -0.068988 33O 2dxy -0.199264 0.020206 -0.068503 0.102872 -0.158965 -0.241345 33O 1f0 -0.001091 0.005455 0.004481 0.002772 -0.000394 0.007700 33O 1f+1 -0.001591 0.010208 0.008030 0.006560 -0.004285 0.007024 33O 1f-1 -0.000792 -0.003729 -0.002529 -0.002307 0.003015 -0.000352 33O 1f+2 0.000159 -0.019383 -0.008334 -0.010206 -0.000609 -0.005995 33O 1f-2 0.001218 0.004035 0.002119 0.000180 0.000922 0.000457 33O 1f+3 -0.000574 -0.010096 -0.004939 -0.004616 -0.000631 -0.003111 33O 1f-3 -0.001249 0.001876 0.002177 0.003485 -0.004002 -0.003136 34O 1s -0.001143 -0.004218 -0.001889 0.010944 -0.000090 0.005502 34O 2s -0.003874 -0.015404 -0.007672 0.029668 0.000316 0.018560 34O 3s 0.030502 0.129337 0.090132 -0.063552 -0.011622 -0.128353 34O 4s -0.091290 -0.352903 -0.306071 -0.320366 0.040749 0.179872 34O 5s 0.301201 -2.098414 -1.574809 0.463436 0.250653 2.765034 34O 1pz -0.031819 0.046188 -0.005091 -0.018442 0.003248 0.024280 34O 1px 0.008482 -0.002713 0.001148 -0.030949 0.029203 -0.004388 34O 1py 0.038560 0.020637 0.025283 0.011006 -0.000699 0.020098 34O 2pz -0.022015 0.048113 0.005413 0.059882 -0.001895 0.004734 34O 2px -0.076759 -0.420649 -0.380745 -0.039794 0.037528 0.379241 34O 2py 0.045740 0.089925 0.105781 -0.059864 0.005811 -0.084465 34O 3pz 0.352181 0.402927 0.392952 -0.664516 -0.160858 -0.221294 34O 3px -0.098060 -0.761108 -0.501049 -0.631283 -0.053719 1.065558 34O 3py -0.387240 -0.073275 -0.414169 1.223907 -0.112765 0.113344 34O 1dz2 0.000397 -0.001640 0.000079 0.000205 0.001007 0.003704 34O 1dxz 0.003006 -0.000590 0.001730 0.001950 0.001029 -0.001598 34O 1dyz -0.000786 0.001980 0.001228 -0.004357 -0.001261 -0.002093 34O 1dx2y2 -0.002109 0.006390 0.002080 -0.002428 0.000800 -0.003585 34O 1dxy -0.003202 -0.001603 -0.002512 -0.002441 -0.001037 0.005491 34O 2dz2 0.083864 0.115637 0.136562 0.085661 0.095951 -0.103616 34O 2dxz 0.185485 0.183579 0.128207 -0.022753 0.042334 0.072933 34O 2dyz 0.148094 0.042448 0.202825 -0.216115 -0.103584 -0.214790 34O 2dx2y2 -0.044342 -0.030542 -0.062266 -0.103342 0.104001 0.144774 34O 2dxy -0.155634 0.210911 0.000636 0.044312 -0.069261 -0.037813 34O 1f0 0.000486 -0.003626 -0.001997 0.004231 -0.000245 0.000565 34O 1f+1 -0.000384 0.006614 0.008220 0.005456 -0.000534 -0.012450 34O 1f-1 -0.000334 0.000742 -0.000815 0.000425 -0.001882 0.003362 34O 1f+2 0.001398 0.002479 0.002020 0.002950 0.000194 -0.002308 34O 1f-2 0.002474 0.002281 0.000757 -0.001464 -0.000399 -0.000426 34O 1f+3 -0.000958 0.011565 0.009430 0.004746 -0.002098 -0.011540 34O 1f-3 -0.001840 -0.008615 -0.005799 -0.008774 0.002752 0.005184 35O 1s 0.002025 0.002509 0.007051 0.003442 -0.009033 0.002796 35O 2s 0.005199 0.013062 0.020059 0.009847 -0.024731 0.010945 35O 3s -0.005822 -0.179777 -0.064512 -0.025777 0.063676 -0.106540 35O 4s -0.057289 0.602519 -0.108100 -0.102875 0.249877 0.332186 35O 5s -0.282069 3.348604 0.659384 0.540938 -1.043295 1.290032 35O 1pz 0.014380 0.000108 -0.009974 -0.021179 0.012590 0.019177 35O 1px -0.042050 0.006278 -0.015568 0.021251 0.015072 -0.000617 35O 1py 0.006064 0.056919 -0.017451 -0.004430 0.031655 -0.020791 35O 2pz 0.043309 0.050309 0.034427 -0.020131 -0.037672 0.037972 35O 2px -0.018776 0.626157 0.029797 -0.034507 0.018906 0.299723 35O 2py 0.035337 0.293453 0.039813 -0.010863 -0.026254 0.105501 35O 3pz -0.665710 -0.064529 -0.534300 0.051747 0.447020 -0.094584 35O 3px 0.151952 1.386184 0.175247 0.016215 -0.048094 0.887248 35O 3py -0.434844 0.501207 -0.124503 -0.086740 0.171126 0.096531 35O 1dz2 -0.000867 0.002697 0.002340 -0.000072 -0.002923 0.004596 35O 1dxz -0.002338 -0.004842 -0.001054 0.000287 -0.001141 -0.001008 35O 1dyz -0.000093 -0.001459 0.001072 0.002448 -0.004740 0.001310 35O 1dx2y2 0.000774 -0.002710 -0.001326 -0.002667 0.001876 -0.000937 35O 1dxy -0.001652 -0.006930 -0.001683 -0.000617 0.000192 -0.003124 35O 2dz2 -0.018231 -0.106541 0.075867 -0.132923 -0.066647 0.041839 35O 2dxz -0.251643 0.003108 -0.046400 0.056648 -0.001404 0.064672 35O 2dyz 0.038067 0.189180 -0.005921 0.097785 -0.171010 0.120472 35O 2dx2y2 0.058080 0.108469 0.048905 -0.132765 0.085044 0.281492 35O 2dxy -0.069411 0.304110 -0.004282 0.004559 0.025455 -0.001399 35O 1f0 0.001290 -0.003596 0.004118 0.000184 -0.003157 -0.005002 35O 1f+1 0.004382 -0.015153 0.002807 0.000607 -0.000754 -0.007741 35O 1f-1 0.000298 -0.005005 -0.000904 -0.000859 0.003827 -0.002577 35O 1f+2 -0.003225 0.004117 -0.001551 -0.001030 0.000631 -0.001740 35O 1f-2 0.000553 0.006523 -0.000175 -0.001732 0.002942 0.003016 35O 1f+3 0.000972 -0.006179 -0.001424 0.000617 0.001255 -0.004758 35O 1f-3 0.004964 -0.025082 0.000802 0.001694 0.000075 -0.006927 342 343 344 345 346 347 1.84642 1.87012 1.87412 1.88331 1.89534 1.90883 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.001043 -0.000081 -0.000801 0.000736 0.007644 -0.000941 0Cu 2s 0.002404 0.000250 0.002651 0.000428 -0.016627 0.000240 0Cu 3s -0.010053 -0.000677 -0.006374 0.010655 0.075455 -0.012316 0Cu 4s -0.010294 -0.001334 -0.018181 -0.021110 0.066196 0.015084 0Cu 5s 0.065653 0.003994 0.130834 -0.079012 -1.096089 0.018267 0Cu 6s 0.055813 0.007460 -0.059683 -0.287107 0.529449 -0.106198 0Cu 1pz -0.000937 -0.012614 -0.001134 -0.005004 -0.003921 0.011809 0Cu 1px 0.002151 -0.005530 -0.001879 0.005892 0.004073 -0.011997 0Cu 1py -0.001425 0.001949 -0.013351 0.003041 -0.001617 0.025151 0Cu 2pz 0.003010 0.046381 0.003555 0.018282 0.012733 -0.045838 0Cu 2px -0.007588 0.020099 0.006025 -0.019820 -0.013329 0.043104 0Cu 2py 0.006276 -0.006631 0.048612 -0.011917 0.006375 -0.100129 0Cu 3pz 0.000008 -0.057700 0.003422 -0.025741 0.002757 0.089168 0Cu 3px 0.008442 -0.023118 -0.000285 0.013241 -0.001731 -0.053059 0Cu 3py -0.019638 0.001960 -0.055411 0.024896 -0.012194 0.217126 0Cu 1dz2 -0.074402 0.017365 0.012999 -0.006450 0.002511 0.007129 0Cu 1dxz -0.035625 -0.034516 -0.006798 -0.006150 -0.001908 0.004835 0Cu 1dyz 0.036489 -0.014335 0.007236 -0.000491 0.005637 0.004419 0Cu 1dx2y2 -0.054843 -0.014312 0.027135 0.014060 -0.009172 -0.006386 0Cu 1dxy -0.010108 -0.001795 -0.041763 0.003502 -0.012319 -0.011483 0Cu 2dz2 -0.009567 0.009731 0.002798 -0.001204 0.010021 0.006022 0Cu 2dxz -0.008742 -0.020576 -0.007146 -0.002390 0.004496 -0.009201 0Cu 2dyz 0.019614 -0.011296 0.003796 0.000923 0.004340 0.004143 0Cu 2dx2y2 -0.009702 -0.010009 0.010693 0.004984 -0.014526 0.004183 0Cu 2dxy 0.004355 0.000551 -0.023314 -0.000913 -0.010151 -0.017883 0Cu 3dz2 0.249463 -0.096327 -0.062296 0.032327 -0.097682 -0.073315 0Cu 3dxz 0.145479 0.224665 0.069530 0.035869 -0.031390 0.054193 0Cu 3dyz -0.224611 0.149466 -0.044226 -0.011526 -0.051460 -0.066095 0Cu 3dx2y2 0.208124 0.108580 -0.136409 -0.083845 0.147627 -0.016724 0Cu 3dxy -0.015388 0.005332 0.269163 -0.010854 0.116445 0.181684 0Cu 4pz -0.056730 -0.620418 -0.237361 0.017338 -0.358595 -0.309941 0Cu 4px 0.014268 -0.241587 0.003895 0.066137 0.281421 0.046455 0Cu 4py 0.105376 0.198011 -0.679814 -0.096632 -0.085001 -0.798282 0Cu 4dz2 0.392528 -0.172285 -0.131930 0.176762 -0.111469 -0.110886 0Cu 4dxz 0.093222 0.118090 0.051146 0.292341 0.053122 0.240154 0Cu 4dyz 0.178319 -0.126641 -0.013287 -0.017081 0.002667 -0.091345 0Cu 4dx2y2 0.342541 0.063008 -0.066622 -0.484443 0.273440 -0.094665 0Cu 4dxy 0.090845 -0.128376 0.189145 -0.082644 0.176229 0.448677 0Cu 1f0 -0.001848 -0.001523 -0.000667 0.000858 0.001737 0.005382 0Cu 1f+1 0.000317 -0.003122 0.000098 0.000050 -0.001987 0.001980 0Cu 1f-1 0.000313 -0.001338 -0.000490 0.000137 -0.000128 0.010386 0Cu 1f+2 0.001065 0.002408 0.000518 0.001724 -0.003632 -0.001133 0Cu 1f-2 -0.002790 0.001069 -0.001578 0.001203 -0.001927 0.007696 0Cu 1f+3 0.000718 -0.001424 0.003172 -0.000696 -0.002812 -0.003498 0Cu 1f-3 0.000166 -0.000297 -0.003388 0.000732 -0.002746 0.004024 1Cu 1s -0.001042 -0.000037 -0.000801 -0.000123 0.007691 0.001057 1Cu 2s 0.002342 0.000207 0.002707 -0.001533 -0.016148 -0.000578 1Cu 3s -0.010144 -0.000154 -0.006284 -0.004217 0.076917 0.013321 1Cu 4s -0.009642 -0.001670 -0.019299 0.023872 0.060246 -0.013091 1Cu 5s 0.062945 0.003022 0.133181 0.005143 -1.075938 -0.044629 1Cu 6s 0.064008 0.006546 -0.066348 0.313833 0.500436 0.122428 1Cu 1pz 0.001205 0.013168 0.001487 -0.004622 0.004094 0.012431 1Cu 1px -0.002175 0.005778 0.001253 0.005619 -0.004230 -0.011853 1Cu 1py 0.001447 -0.002049 0.013625 0.003639 0.001055 0.024995 1Cu 2pz -0.004047 -0.048987 -0.005119 0.017161 -0.013415 -0.047836 1Cu 2px 0.007683 -0.021174 -0.003841 -0.018865 0.013799 0.042709 1Cu 2py -0.006454 0.006779 -0.050160 -0.014225 -0.004195 -0.099837 1Cu 3pz 0.001891 0.066588 0.001341 -0.027365 -0.001418 0.088473 1Cu 3px -0.008618 0.026013 -0.001847 0.012382 0.001900 -0.053760 1Cu 3py 0.020911 0.000253 0.062530 0.028878 0.007898 0.219673 1Cu 1dz2 -0.075524 0.017102 0.012537 0.009567 0.001082 -0.006407 1Cu 1dxz -0.036243 -0.034212 -0.006953 0.006390 -0.002657 -0.004439 1Cu 1dyz 0.037724 -0.013984 0.006630 -0.000057 0.005647 -0.004494 1Cu 1dx2y2 -0.055511 -0.013853 0.028126 -0.012248 -0.008531 0.005916 1Cu 1dxy -0.009934 -0.001559 -0.041148 -0.005289 -0.012258 0.013278 1Cu 2dz2 -0.009081 0.009439 0.002435 0.002467 0.009095 -0.004741 1Cu 2dxz -0.008478 -0.019682 -0.006782 0.002390 0.003528 0.008609 1Cu 2dyz 0.019585 -0.010462 0.003373 -0.001140 0.003682 -0.003753 1Cu 2dx2y2 -0.009466 -0.009666 0.010379 -0.005572 -0.013066 -0.004865 1Cu 2dxy 0.004490 0.000861 -0.022160 -0.000544 -0.010095 0.018675 1Cu 3dz2 0.251113 -0.094863 -0.057154 -0.052010 -0.087714 0.060105 1Cu 3dxz 0.147169 0.222215 0.069322 -0.037039 -0.023982 -0.048278 1Cu 3dyz -0.231115 0.146564 -0.036729 0.015261 -0.046480 0.060621 1Cu 3dx2y2 0.209919 0.106564 -0.139750 0.087455 0.138155 0.023680 1Cu 3dxy -0.016685 0.003151 0.265177 0.027140 0.119236 -0.196456 1Cu 4pz 0.050628 0.564379 0.209352 0.068616 0.353188 -0.259979 1Cu 4px -0.014177 0.227352 -0.006649 0.062120 -0.284614 0.062216 1Cu 4py -0.117542 -0.229079 0.627619 -0.076929 0.096957 -0.852501 1Cu 4dz2 0.387317 -0.169586 -0.117822 -0.213391 -0.094185 0.103720 1Cu 4dxz 0.086243 0.113746 0.059954 -0.277322 0.095729 -0.212972 1Cu 4dyz 0.164967 -0.125095 -0.008300 -0.004506 -0.006691 0.147842 1Cu 4dx2y2 0.342205 0.055559 -0.092023 0.495136 0.210553 0.128367 1Cu 4dxy 0.087404 -0.128102 0.182282 0.082477 0.164710 -0.444691 1Cu 1f0 0.001911 0.001684 0.000980 0.000920 -0.001804 0.005613 1Cu 1f+1 -0.000188 0.003499 0.000053 0.000186 0.001937 0.002037 1Cu 1f-1 -0.000195 0.002005 0.001064 0.000151 0.000037 0.010448 1Cu 1f+2 -0.001128 -0.002948 -0.000686 0.002094 0.003491 -0.000733 1Cu 1f-2 0.002977 -0.000895 0.001924 0.001401 0.001680 0.008007 1Cu 1f+3 -0.000767 0.001564 -0.003390 -0.000794 0.002872 -0.003650 1Cu 1f-3 -0.000127 0.000445 0.003707 0.001063 0.002732 0.004086 2C 1s -0.003387 0.004325 -0.000663 0.000574 -0.003341 -0.009068 2C 2s -0.012202 0.016167 -0.003054 0.002266 -0.009968 -0.037193 2C 3s 0.159239 -0.262111 0.011965 -0.042678 0.312479 0.537480 2C 4s -0.534215 0.964210 0.096606 0.164932 -1.666158 -1.494025 2C 5s 0.064810 0.798874 -0.305800 -0.065546 0.648974 -2.304883 2C 1pz -0.055241 -0.046485 0.019126 0.080937 -0.115478 0.239449 2C 1px -0.029681 0.096048 0.136797 -0.174733 -0.061988 0.127905 2C 1py 0.120147 -0.018240 0.003609 -0.087457 0.137660 -0.061963 2C 2pz -0.031739 0.439387 -0.003043 -0.244202 -0.321418 -1.153971 2C 2px 0.043208 -0.166176 -0.331312 0.701984 0.153280 -0.563381 2C 2py -0.453812 0.298115 0.070586 0.352057 -0.941748 -0.018277 2C 3pz -0.042408 0.259478 -0.104504 0.007123 -0.054016 -0.658060 2C 3px 0.017591 0.151623 0.054570 0.035194 -0.016555 -0.150917 2C 3py -0.059215 0.129870 -0.024226 -0.014769 0.071208 -0.427166 2C 1dz2 0.026139 0.012810 0.012056 -0.003128 -0.000439 0.005683 2C 1dxz 0.004442 -0.025017 -0.021082 0.003083 -0.023138 0.011333 2C 1dyz -0.011418 -0.016271 -0.008920 0.013316 0.036544 -0.002761 2C 1dx2y2 0.020548 0.000251 -0.012176 0.022728 0.005053 -0.014039 2C 1dxy 0.002906 -0.023915 -0.006306 -0.051482 0.011367 -0.000174 2C 2dz2 -0.056793 0.127595 -0.005126 -0.053537 -0.182539 -0.284931 2C 2dxz -0.066149 0.088807 0.021003 0.113277 -0.082270 -0.134685 2C 2dyz -0.089606 0.167330 -0.013036 0.095613 -0.345295 -0.343761 2C 2dx2y2 0.092860 -0.106134 -0.064938 0.037052 0.228344 -0.061887 2C 2dxy 0.027357 0.103476 0.033550 -0.044949 0.016281 -0.159652 2C 1f0 0.023678 0.002919 -0.014431 0.063842 -0.020696 -0.013714 2C 1f+1 0.019806 -0.001053 0.003666 -0.057841 0.027584 -0.040351 2C 1f-1 -0.010740 0.023911 0.027929 -0.029253 -0.081082 0.030811 2C 1f+2 0.013017 0.003016 0.008822 -0.030923 -0.018125 0.036376 2C 1f-2 -0.005952 0.003018 0.004297 0.028726 -0.056964 0.020146 2C 1f+3 -0.007998 -0.013401 -0.015399 0.053444 0.005726 -0.005865 2C 1f-3 -0.001069 -0.005578 -0.010002 0.014174 0.026905 -0.039485 3C 1s 0.003664 -0.003745 -0.001048 0.001824 -0.001986 0.010422 3C 2s 0.012268 -0.014166 -0.004262 0.007464 -0.004878 0.040555 3C 3s -0.183885 0.215258 0.043349 -0.091476 0.226673 -0.572641 3C 4s 0.721627 -0.749368 -0.065312 0.203196 -1.324514 1.648410 3C 5s -0.235493 -0.910997 0.083373 0.485564 0.939612 1.392034 3C 1pz -0.136035 -0.020450 0.045087 0.129532 0.117940 -0.060576 3C 1px -0.029707 0.119501 -0.069447 -0.182734 -0.009653 -0.005732 3C 1py -0.093289 0.005061 -0.054808 0.036181 0.118717 0.171636 3C 2pz 0.558727 -0.116453 -0.090486 -0.473800 -0.765836 0.373036 3C 2px 0.194381 -0.374374 0.152483 0.728302 -0.217429 0.121979 3C 2py 0.014716 0.252242 0.139648 -0.160840 0.146339 -1.023118 3C 3pz 0.026029 -0.142510 0.037370 0.102277 0.119906 0.275731 3C 3px 0.007977 0.003268 -0.055778 0.076375 0.006274 0.174915 3C 3py 0.006369 0.301966 0.006822 -0.108471 -0.059514 -0.559460 3C 1dz2 0.022658 0.000103 -0.012571 0.035841 0.000827 0.013367 3C 1dxz 0.020747 0.001998 0.011373 -0.044936 -0.003638 0.010365 3C 1dyz -0.000579 -0.021704 0.018014 -0.011064 -0.033537 -0.003697 3C 1dx2y2 0.014415 -0.014183 0.012355 -0.003058 0.019171 0.017346 3C 1dxy 0.000444 0.021308 -0.022718 -0.011996 -0.014574 0.006969 3C 2dz2 0.046450 -0.005829 0.061080 -0.023322 -0.047699 -0.152190 3C 2dxz 0.120816 -0.000797 -0.058536 -0.080239 -0.180214 0.079535 3C 2dyz -0.070548 0.130299 0.016186 -0.001523 0.219673 -0.344081 3C 2dx2y2 -0.123987 0.141413 -0.011309 -0.009557 0.163542 -0.250341 3C 2dxy -0.075142 0.080409 0.021549 -0.163910 0.143320 -0.176312 3C 1f0 -0.019111 0.020693 -0.015895 -0.040326 0.049955 0.029076 3C 1f+1 -0.003128 -0.009930 0.000731 0.058325 0.025248 0.014735 3C 1f-1 -0.018070 -0.010396 0.011877 0.018804 -0.025606 -0.030344 3C 1f+2 -0.024307 0.005720 -0.003848 0.022671 0.072764 0.014341 3C 1f-2 -0.006023 0.010286 -0.003875 -0.043173 -0.013624 -0.019027 3C 1f+3 0.004085 0.010001 0.003440 -0.075038 -0.031475 0.015564 3C 1f-3 0.028621 0.002278 0.005280 -0.030691 -0.020275 -0.013179 4C 1s -0.001397 -0.002452 0.000377 0.000734 -0.002619 0.014607 4C 2s -0.004272 -0.008113 0.000354 0.002259 -0.004443 0.050348 4C 3s 0.014108 0.133211 -0.163480 0.003230 0.359660 -1.265554 4C 4s 0.100869 -0.512111 0.867729 -0.089981 -1.655137 5.313689 4C 5s -0.588463 0.187342 0.402801 -0.062505 -1.120365 2.072763 4C 1pz 0.097650 -0.091176 -0.097927 -0.009094 0.349596 -0.206979 4C 1px 0.071839 0.059408 0.006165 -0.071838 0.066006 -0.036680 4C 1py -0.032763 -0.019429 -0.011556 0.001180 0.111825 0.057332 4C 2pz -0.347204 0.688450 0.411200 -0.057047 -2.182485 0.852453 4C 2px -0.440473 -0.359004 0.211798 0.663279 -0.023504 -0.246535 4C 2py -0.087706 0.226991 0.183606 0.115734 -0.831878 -0.248567 4C 3pz -0.361508 1.222901 -0.099199 -0.002690 0.019862 -1.800719 4C 3px -0.193014 -0.392454 -0.498859 -0.137370 -0.078395 -0.393523 4C 3py -0.251488 0.589535 -0.240607 -0.045740 -0.062901 -1.071170 4C 1dz2 -0.031126 0.003263 0.014875 -0.010767 0.003298 0.014503 4C 1dxz -0.019077 -0.020670 -0.012726 0.019451 -0.012540 0.006026 4C 1dyz 0.018986 -0.008854 -0.007383 0.012830 0.001855 -0.017230 4C 1dx2y2 -0.024067 -0.003644 -0.006500 0.026930 0.017065 0.013662 4C 1dxy -0.001175 -0.008127 -0.005998 -0.035209 0.004901 0.003286 4C 2dz2 0.116612 -0.171027 -0.156819 -0.138593 0.328744 0.088123 4C 2dxz -0.027344 -0.041770 0.050703 0.189088 0.633538 -0.525044 4C 2dyz 0.085430 -0.121414 0.019620 -0.188663 0.170230 0.395076 4C 2dx2y2 -0.087919 0.103249 0.161657 -0.198196 -0.499313 0.495378 4C 2dxy -0.052099 -0.006911 0.161936 0.582005 -0.023281 0.159932 4C 1f0 0.041533 0.005627 -0.011587 -0.019211 0.035301 -0.063946 4C 1f+1 0.036218 -0.003441 -0.027946 0.015011 0.042605 -0.076892 4C 1f-1 0.000863 0.014924 -0.014804 0.009797 0.035677 -0.081172 4C 1f+2 0.023441 0.009979 0.015788 -0.003523 -0.038427 0.062457 4C 1f-2 -0.015316 -0.007471 -0.011752 -0.012071 0.015520 -0.046087 4C 1f+3 0.021456 0.012847 0.004824 -0.032152 -0.008543 0.023769 4C 1f-3 -0.025016 0.015038 0.000195 -0.017935 0.027687 -0.046047 5C 1s 0.002413 0.001927 -0.000116 -0.002050 -0.001907 -0.007388 5C 2s 0.006642 0.006279 -0.001007 -0.006734 -0.002342 -0.026915 5C 3s -0.138228 -0.103773 -0.130699 0.198835 0.359291 0.920578 5C 4s 0.456273 0.383886 0.769998 -0.875256 -1.752460 -4.197754 5C 5s 0.813936 -0.128976 0.262919 -0.452455 -0.944547 -1.921484 5C 1pz 0.035449 0.016450 -0.006672 -0.003753 0.107265 0.039384 5C 1px -0.072614 0.052461 -0.088829 -0.071093 0.054424 0.049720 5C 1py 0.169756 -0.042330 0.023688 -0.063555 -0.309359 -0.044837 5C 2pz 0.009526 -0.253384 -0.013346 -0.173689 -0.799532 0.042762 5C 2px 0.644752 -0.072954 0.484832 0.739391 -0.343693 -0.308602 5C 2py -0.723164 0.407493 -0.117449 0.355852 1.850507 0.070037 5C 3pz 0.100462 -0.469146 -0.181518 0.235426 0.188042 0.732453 5C 3px 0.225609 -0.914359 0.553102 -0.005640 0.291980 0.389325 5C 3py -0.259494 0.920981 0.116462 -0.354989 -0.384444 -1.179507 5C 1dz2 -0.032675 -0.001583 0.002822 0.021476 -0.012575 -0.019824 5C 1dxz -0.008405 0.000753 0.009429 -0.038407 -0.018989 -0.004220 5C 1dyz 0.020943 -0.010728 0.007746 0.001407 -0.001068 0.008796 5C 1dx2y2 -0.025386 -0.014340 0.012332 0.001503 0.009673 -0.017795 5C 1dxy -0.001416 0.012166 -0.017829 -0.027949 -0.005032 -0.000832 5C 2dz2 -0.094626 -0.058486 -0.061286 -0.308430 0.104383 0.354062 5C 2dxz -0.100124 0.138364 -0.061308 0.580710 0.387101 0.078240 5C 2dyz 0.079338 -0.002642 -0.080728 0.282146 0.036365 0.449450 5C 2dx2y2 0.287111 -0.002883 0.081751 0.151725 -0.565260 -0.358960 5C 2dxy -0.003550 -0.247555 0.065695 -0.165333 -0.263205 0.142150 5C 1f0 0.015739 -0.003247 0.013550 0.029213 0.003596 -0.025634 5C 1f+1 0.024884 0.007841 -0.022462 -0.019486 0.020809 0.037524 5C 1f-1 -0.028663 -0.005432 0.009783 -0.005410 0.004111 -0.009292 5C 1f+2 -0.015773 0.004958 0.011298 -0.030082 -0.033692 -0.047562 5C 1f-2 -0.006123 0.011118 -0.001577 -0.010046 -0.039628 -0.058051 5C 1f+3 -0.032828 -0.005770 -0.017474 0.029888 0.050137 0.067228 5C 1f-3 0.052128 -0.002484 0.011252 -0.006416 -0.035050 -0.047725 6C 1s 0.002370 0.001966 -0.000459 0.002097 -0.002212 0.007104 6C 2s 0.006492 0.006330 -0.002049 0.007169 -0.003373 0.026017 6C 3s -0.134464 -0.104877 -0.125741 -0.199435 0.390035 -0.886821 6C 4s 0.438216 0.392316 0.770839 0.877416 -1.887104 4.037384 6C 5s 0.809072 -0.142669 0.284237 0.384406 -1.014926 1.922378 6C 1pz -0.035609 -0.016157 0.005159 -0.011477 -0.107734 0.037402 6C 1px 0.070298 -0.053237 0.091378 -0.067096 -0.051019 0.063934 6C 1py -0.170713 0.044107 -0.023477 -0.038101 0.314236 -0.045237 6C 2pz -0.020213 0.258045 0.012940 -0.090848 0.807818 0.060710 6C 2px -0.623886 0.081269 -0.513662 0.702646 0.292324 -0.474764 6C 2py 0.734230 -0.429927 0.128538 0.183515 -1.869697 0.086009 6C 3pz -0.113439 0.456285 0.169116 0.279858 -0.233151 0.606787 6C 3px -0.215914 0.917711 -0.562362 -0.023327 -0.291131 0.308256 6C 3py 0.274468 -0.902885 -0.104754 -0.425499 0.449383 -0.972434 6C 1dz2 -0.032413 -0.001183 0.004315 -0.021748 -0.011329 0.020287 6C 1dxz -0.008761 0.000767 0.008516 0.037317 -0.021932 0.003369 6C 1dyz 0.020912 -0.011396 0.007965 -0.001185 -0.000852 -0.008480 6C 1dx2y2 -0.025629 -0.014456 0.012366 -0.000518 0.009531 0.018863 6C 1dxy -0.001658 0.011656 -0.019096 0.026804 -0.006872 0.001739 6C 2dz2 -0.091903 -0.062984 -0.078050 0.299306 0.084748 -0.363047 6C 2dxz -0.104793 0.146806 -0.050067 -0.545422 0.432618 -0.055996 6C 2dyz 0.078936 -0.006834 -0.074768 -0.291124 0.070902 -0.400523 6C 2dx2y2 0.285276 -0.012657 0.100202 -0.191007 -0.551560 0.407771 6C 2dxy 0.003828 -0.254722 0.071856 0.127371 -0.281007 -0.177732 6C 1f0 -0.014909 0.003146 -0.014145 0.027354 -0.005261 -0.025773 6C 1f+1 -0.025127 -0.007148 0.024653 -0.018463 -0.019502 0.038123 6C 1f-1 0.028622 0.004984 -0.009565 -0.007006 -0.003392 -0.009674 6C 1f+2 0.015678 -0.005373 -0.011496 -0.029731 0.036971 -0.044387 6C 1f-2 0.006198 -0.011311 0.001005 -0.008332 0.041174 -0.055192 6C 1f+3 0.032677 0.005059 0.017089 0.028342 -0.053613 0.065887 6C 1f-3 -0.051625 0.003762 -0.011155 -0.003915 0.036524 -0.044982 7C 1s -0.001342 -0.002348 0.000317 -0.000820 -0.002195 -0.014508 7C 2s -0.004130 -0.007829 0.000142 -0.002224 -0.003053 -0.049935 7C 3s 0.010686 0.128244 -0.163042 -0.005279 0.329815 1.264359 7C 4s 0.116700 -0.479727 0.886013 0.110692 -1.533944 -5.313655 7C 5s -0.583130 0.170832 0.385869 0.074125 -1.079294 -2.132976 7C 1pz -0.098857 0.085046 0.088295 -0.027679 -0.344698 -0.226973 7C 1px -0.072793 -0.061121 -0.005402 -0.074757 -0.056260 -0.028552 7C 1py 0.033781 0.019701 0.012957 -0.000148 -0.113231 0.051441 7C 2pz 0.363213 -0.595113 -0.301771 0.082054 2.193267 1.002174 7C 2px 0.440940 0.372285 -0.237648 0.638203 -0.066423 -0.345498 7C 2py 0.090888 -0.180419 -0.153069 0.141154 0.828365 -0.210933 7C 3pz 0.379201 -1.163079 0.122445 -0.039504 0.025088 -1.599469 7C 3px 0.178168 0.398219 0.523559 -0.115172 0.129312 -0.394359 7C 3py 0.256248 -0.547940 0.267424 -0.062403 0.107390 -0.947260 7C 1dz2 -0.030252 0.003449 0.014179 0.012550 0.003028 -0.012418 7C 1dxz -0.020097 -0.020726 -0.011763 -0.020380 -0.011225 -0.006531 7C 1dyz 0.017919 -0.008404 -0.005907 -0.014199 0.002147 0.016996 7C 1dx2y2 -0.025690 -0.003273 -0.005211 -0.024995 0.018522 -0.015046 7C 1dxy 0.001373 -0.008153 -0.007793 0.035517 0.003455 -0.000648 7C 2dz2 0.121536 -0.141624 -0.138722 0.160753 0.299472 -0.087690 7C 2dxz -0.022752 -0.019456 0.089848 -0.136135 0.675853 0.591232 7C 2dyz 0.095770 -0.101463 0.031844 0.203988 0.171025 -0.368560 7C 2dx2y2 -0.079623 0.081105 0.133485 0.191189 -0.503093 -0.509538 7C 2dxy -0.072257 -0.008128 0.194958 -0.557529 0.045024 -0.152454 7C 1f0 -0.042053 -0.005653 0.011472 -0.019364 -0.032724 -0.064904 7C 1f+1 -0.035818 0.002655 0.026034 0.015596 -0.041947 -0.076837 7C 1f-1 0.000068 -0.012911 0.015957 0.010012 -0.034101 -0.080006 7C 1f+2 -0.023404 -0.009610 -0.015230 -0.002250 0.037711 0.065321 7C 1f-2 0.014726 0.007779 0.012603 -0.012848 -0.012982 -0.047896 7C 1f+3 -0.022306 -0.011823 -0.002549 -0.030077 0.010975 0.023868 7C 1f-3 0.024704 -0.016244 -0.000332 -0.020699 -0.024719 -0.045283 8C 1s 0.003754 -0.003769 -0.001090 -0.002518 -0.001614 -0.009792 8C 2s 0.012593 -0.014280 -0.004438 -0.009855 -0.003407 -0.038121 8C 3s -0.188425 0.220236 0.042213 0.136918 0.206756 0.532738 8C 4s 0.736671 -0.778924 -0.045775 -0.393994 -1.269200 -1.503227 8C 5s -0.225944 -0.872543 0.079862 -0.464123 1.014395 -1.215861 8C 1pz 0.136369 0.014900 -0.049006 0.108141 -0.126528 -0.055518 8C 1px 0.030344 -0.119605 0.077713 -0.183741 0.026813 -0.003219 8C 1py 0.090989 -0.007945 0.056034 0.029637 -0.124425 0.164599 8C 2pz -0.563339 0.142803 0.096144 -0.363012 0.793291 0.331002 8C 2px -0.197287 0.378373 -0.186832 0.761310 0.143638 0.087202 8C 2py -0.003936 -0.257512 -0.136303 -0.201987 -0.113708 -0.956483 8C 3pz -0.028022 0.139573 -0.034782 0.099837 -0.132371 0.250394 8C 3px -0.005964 -0.005025 0.058042 0.086845 -0.019387 0.163081 8C 3py -0.002577 -0.298284 -0.003294 -0.127622 0.081889 -0.500087 8C 1dz2 0.022937 -0.000061 -0.011967 -0.036438 0.003987 -0.013171 8C 1dxz 0.020188 0.001443 0.009544 0.045176 -0.007328 -0.011571 8C 1dyz -0.000595 -0.022278 0.018316 0.008992 -0.034584 0.005526 8C 1dx2y2 0.014168 -0.014679 0.011755 0.004909 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0.027409 -0.015615 -0.004698 -0.106733 0.065465 34O 3pz -0.202692 0.329276 -0.206661 -0.338850 -0.007773 0.050405 34O 3px -0.490229 -0.025855 -0.100156 0.006541 0.501342 -0.846655 34O 3py -0.189185 -0.333182 0.595925 -0.104829 0.100113 0.166537 34O 1dz2 0.003107 0.000749 -0.002978 0.001729 -0.003206 0.000330 34O 1dxz 0.003485 0.003453 -0.005804 0.001150 0.001479 0.000428 34O 1dyz -0.002410 0.003277 -0.001698 -0.001085 -0.003034 -0.000428 34O 1dx2y2 0.005323 -0.002729 0.001676 -0.002954 -0.000590 0.002282 34O 1dxy 0.002646 -0.004367 0.004252 -0.003478 -0.001160 -0.002590 34O 2dz2 0.247176 0.035981 -0.046962 -0.026164 -0.107513 0.105855 34O 2dxz -0.001861 0.177621 -0.206379 -0.237369 0.072827 0.023580 34O 2dyz -0.064181 0.154205 -0.110196 0.136923 -0.170593 0.158868 34O 2dx2y2 0.099850 -0.108669 -0.020593 -0.078973 0.168959 -0.106810 34O 2dxy 0.040855 -0.190668 0.266317 -0.157560 0.020627 0.134997 34O 1f0 -0.000220 0.001886 0.000106 0.002411 -0.000387 -0.001017 34O 1f+1 0.009915 -0.003809 0.007184 0.002690 -0.010781 0.013052 34O 1f-1 -0.004708 0.000502 -0.003011 -0.000721 -0.000363 -0.000073 34O 1f+2 0.000201 0.003492 -0.002360 -0.002054 -0.001198 0.000853 34O 1f-2 -0.001460 0.002108 -0.001012 -0.001921 -0.001255 -0.001665 34O 1f+3 0.004541 -0.002933 0.008866 -0.003648 -0.007873 0.014173 34O 1f-3 -0.001353 0.004370 -0.009441 0.004215 0.005067 -0.009244 35O 1s 0.002599 -0.004728 -0.003266 -0.000531 -0.000533 0.002568 35O 2s 0.008531 -0.012277 -0.009941 0.000007 0.000011 0.009545 35O 3s -0.055516 0.018919 0.056264 -0.038295 -0.046310 -0.098061 35O 4s 0.108346 0.176510 -0.078132 0.262182 0.248493 0.223836 35O 5s 0.550858 -0.253298 -0.688818 0.512270 1.039456 1.430220 35O 1pz -0.034252 -0.021998 -0.007150 -0.025535 -0.041566 0.011097 35O 1px -0.026846 0.007874 0.004460 -0.003537 0.003472 -0.038788 35O 1py 0.024370 0.019788 -0.016242 -0.013025 -0.013161 0.064968 35O 2pz 0.039778 -0.061929 -0.071981 -0.004939 0.068739 0.064530 35O 2px 0.120430 0.078227 -0.095693 0.197389 0.228393 0.257682 35O 2py 0.011164 -0.001911 -0.091935 0.059859 0.111619 0.109145 35O 3pz -0.181472 0.681123 0.487059 0.134454 0.050423 0.004597 35O 3px 0.132081 -0.205225 -0.513952 0.274403 0.216005 0.691053 35O 3py 0.340934 0.212295 0.099442 -0.181572 0.296330 0.389393 35O 1dz2 0.004474 -0.001169 -0.000588 0.001590 0.001604 0.000032 35O 1dxz 0.004392 0.005167 0.005880 0.003067 0.003370 -0.003366 35O 1dyz -0.001582 -0.000263 -0.000769 0.002848 0.002333 -0.002153 35O 1dx2y2 0.003554 -0.004253 -0.003274 -0.002490 0.000038 0.002035 35O 1dxy -0.002594 -0.000075 0.000731 -0.001201 0.003312 -0.000414 35O 2dz2 0.201098 -0.044916 0.011113 0.031883 -0.007175 0.093908 35O 2dxz 0.130529 0.309760 0.273510 0.187959 0.042199 -0.103002 35O 2dyz -0.120652 -0.005181 -0.057591 -0.000974 0.086915 0.162965 35O 2dx2y2 0.076757 -0.165397 -0.218799 0.159179 -0.040113 -0.027976 35O 2dxy 0.060556 0.043020 -0.064007 -0.123680 0.165194 0.231624 35O 1f0 0.003021 -0.003636 -0.003746 -0.004321 -0.003395 -0.003542 35O 1f+1 0.000861 -0.004502 0.001217 -0.005750 -0.005976 -0.010551 35O 1f-1 -0.000926 -0.004400 -0.002900 -0.002632 -0.002544 -0.004030 35O 1f+2 0.003850 0.005797 0.003497 -0.001120 0.001815 0.004308 35O 1f-2 0.000291 0.003462 -0.000425 0.002612 0.001889 0.000406 35O 1f+3 -0.002353 0.000610 0.001373 -0.003640 -0.001360 -0.004605 35O 1f-3 -0.006449 -0.005298 0.001461 -0.001477 -0.013366 -0.013109 348 349 350 351 352 353 1.91994 1.92136 1.94634 1.94795 1.94808 1.95412 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000320 0.000085 0.002413 0.000160 -0.002613 -0.000664 0Cu 2s -0.000378 -0.000176 -0.007336 0.000218 0.005278 0.001373 0Cu 3s -0.004945 0.000843 0.020409 0.002527 -0.026524 -0.006688 0Cu 4s 0.012014 -0.000367 0.053822 -0.006511 -0.019753 -0.005543 0Cu 5s -0.014043 0.011705 -0.209569 0.097678 0.409208 0.090582 0Cu 6s 0.023448 -0.032397 0.402759 -0.057028 -0.331007 -0.058613 0Cu 1pz -0.026253 0.009350 0.012807 -0.020119 -0.004745 -0.008732 0Cu 1px -0.016801 0.004740 -0.029320 -0.005530 0.004388 -0.004855 0Cu 1py 0.005839 -0.003992 -0.025011 -0.006372 -0.006695 0.006096 0Cu 2pz 0.104163 -0.035524 -0.046267 0.077694 0.016626 0.025881 0Cu 2px 0.063665 -0.017687 0.102182 0.021566 -0.014762 0.015494 0Cu 2py -0.023777 0.014556 0.095151 0.023003 0.018242 -0.022412 0Cu 3pz -0.221597 0.058355 0.061004 -0.140875 -0.011067 0.034169 0Cu 3px -0.109791 0.025924 -0.098283 -0.041123 0.010404 0.006062 0Cu 3py 0.055954 -0.016639 -0.163761 -0.025037 0.047167 0.025572 0Cu 1dz2 -0.010208 -0.026613 0.011250 0.000679 -0.012877 -0.001460 0Cu 1dxz 0.012033 -0.006257 0.019201 -0.009177 -0.008275 -0.002232 0Cu 1dyz 0.003677 -0.008030 0.007771 -0.000079 0.001922 -0.004259 0Cu 1dx2y2 -0.009020 -0.010806 -0.033826 0.000222 -0.005320 -0.006886 0Cu 1dxy -0.006140 -0.007002 -0.016476 0.002932 0.007265 0.008037 0Cu 2dz2 -0.010061 -0.016380 0.003878 0.004910 -0.000322 0.002993 0Cu 2dxz 0.012164 0.001086 0.002754 -0.006683 -0.008911 -0.010859 0Cu 2dyz 0.002924 -0.019025 0.001571 0.000900 0.003048 -0.011104 0Cu 2dx2y2 0.005396 -0.004215 -0.009313 -0.003413 0.007751 -0.007398 0Cu 2dxy -0.008081 -0.011636 -0.004725 0.000824 -0.012176 0.003574 0Cu 3dz2 0.118258 0.219289 -0.084890 -0.062553 0.032018 -0.045979 0Cu 3dxz -0.140770 -0.006897 -0.104047 0.119067 0.107246 0.133622 0Cu 3dyz 0.001189 0.254524 -0.047221 -0.001459 -0.057852 0.125629 0Cu 3dx2y2 -0.009692 0.060923 0.190256 0.023979 -0.074118 0.099689 0Cu 3dxy 0.094740 0.148081 0.134961 0.009337 0.108713 -0.061124 0Cu 4pz 0.785098 0.096982 -0.165640 0.380768 -0.437966 -0.983089 0Cu 4px 0.296150 0.065979 -0.081849 0.128307 -0.055193 -0.430718 0Cu 4py -0.246162 -0.172046 0.447313 -0.128443 -1.088369 0.356139 0Cu 4dz2 0.163372 -0.430754 -0.375979 -0.285686 0.163548 -0.635502 0Cu 4dxz -0.452041 0.120099 -0.403281 0.377051 0.425129 0.712735 0Cu 4dyz -0.237511 -1.460484 -0.090962 -0.286346 0.164207 -0.244895 0Cu 4dx2y2 -0.145785 -0.257554 0.662504 0.004924 -0.431947 0.341303 0Cu 4dxy 0.143355 -0.454576 0.408771 0.005734 0.755487 -0.455810 0Cu 1f0 0.003149 -0.001206 -0.002273 -0.000168 0.003469 -0.000625 0Cu 1f+1 -0.003781 0.001302 -0.000188 -0.005376 0.002861 0.003020 0Cu 1f-1 -0.006359 0.000387 -0.004522 -0.004781 0.004341 0.005080 0Cu 1f+2 0.010897 -0.002875 -0.002855 0.008587 0.000906 -0.005057 0Cu 1f-2 0.003639 0.001004 -0.007046 0.002177 0.004851 0.000688 0Cu 1f+3 -0.006880 0.000524 0.003667 -0.004116 -0.002018 0.003256 0Cu 1f-3 0.000947 -0.001262 -0.005408 -0.000430 0.004371 -0.000324 1Cu 1s 0.000301 0.000152 -0.003197 -0.001548 -0.001115 -0.000684 1Cu 2s 0.000273 -0.000674 0.008343 0.002405 0.001827 0.001537 1Cu 3s 0.004506 0.000916 -0.029359 -0.016912 -0.012020 -0.006689 1Cu 4s -0.010761 0.005462 -0.053628 -0.001571 -0.002241 -0.007791 1Cu 5s 0.017001 -0.007837 0.310708 0.152866 0.300360 0.098226 1Cu 6s -0.035124 -0.013896 -0.474868 -0.112954 -0.155311 -0.094143 1Cu 1pz -0.028049 0.000752 0.014940 -0.012946 0.012319 0.011615 1Cu 1px -0.017545 0.002149 -0.028810 -0.003439 0.008729 0.005096 1Cu 1py 0.007712 0.003739 -0.021151 -0.000094 0.016792 -0.009249 1Cu 2pz 0.110753 -0.004475 -0.054737 0.051978 -0.047773 -0.037177 1Cu 2px 0.066434 -0.008117 0.099986 0.013734 -0.032438 -0.016933 1Cu 2py -0.030481 -0.013306 0.082719 0.003391 -0.057711 0.034821 1Cu 3pz -0.229341 0.025712 0.077790 -0.116466 0.084262 -0.012610 1Cu 3px -0.113036 0.015879 -0.091824 -0.030569 0.048814 0.000621 1Cu 3py 0.062295 0.011944 -0.167038 -0.037510 0.030550 -0.050872 1Cu 1dz2 0.000233 -0.027661 -0.014414 -0.007256 -0.005717 -0.002533 1Cu 1dxz -0.014148 -0.000747 -0.021441 0.003419 -0.004886 -0.004993 1Cu 1dyz -0.006142 -0.004959 -0.006779 0.001268 0.003704 -0.003753 1Cu 1dx2y2 0.003513 -0.014276 0.030983 -0.007929 -0.013025 -0.006221 1Cu 1dxy 0.003717 -0.008322 0.016757 0.001071 0.002543 0.009615 1Cu 2dz2 0.003706 -0.017710 -0.003707 -0.003406 0.003438 0.004065 1Cu 2dxz -0.010800 0.005767 -0.004403 -0.001225 -0.008533 -0.012059 1Cu 2dyz -0.008895 -0.014991 0.000239 -0.000689 0.003785 -0.009282 1Cu 2dx2y2 -0.006708 -0.002716 0.010620 0.005173 0.001643 -0.006985 1Cu 2dxy 0.003705 -0.012018 0.000539 -0.007448 -0.010063 0.003236 1Cu 3dz2 -0.033925 0.238181 0.093521 0.055763 -0.034251 -0.054424 1Cu 3dxz 0.130909 -0.063264 0.129716 -0.020916 0.105631 0.159314 1Cu 3dyz 0.085435 0.225442 0.025522 -0.013882 -0.063844 0.111570 1Cu 3dx2y2 0.034264 0.063624 -0.207020 -0.026987 0.007505 0.095522 1Cu 3dxy -0.038500 0.159828 -0.089797 0.059633 0.125952 -0.067429 1Cu 4pz 0.713986 -0.373821 -0.143930 0.730695 0.082419 0.894684 1Cu 4px 0.255033 -0.158811 -0.110768 0.210268 -0.036674 0.383315 1Cu 4py -0.160800 0.189720 0.773606 0.435087 0.783966 -0.249639 1Cu 4dz2 -0.294263 -0.370657 0.408723 0.182011 -0.117936 -0.656322 1Cu 4dxz 0.449088 -0.078663 0.475635 0.017784 0.379394 0.774215 1Cu 4dyz -0.284127 -1.449430 0.082738 0.260069 -0.035384 -0.268829 1Cu 4dx2y2 0.052327 -0.248655 -0.771825 -0.139191 -0.130852 0.310687 1Cu 4dxy -0.284083 -0.386992 -0.165888 0.393020 0.713228 -0.477321 1Cu 1f0 0.003425 0.000272 -0.003307 -0.001859 -0.002136 0.000248 1Cu 1f+1 -0.003992 0.000259 -0.000316 -0.006409 0.001286 -0.002101 1Cu 1f-1 -0.006219 0.002438 -0.004859 -0.006946 0.001235 -0.005448 1Cu 1f+2 0.011305 -0.001139 -0.004273 0.007467 -0.005564 0.003679 1Cu 1f-2 0.003133 -0.001588 -0.008391 -0.000697 -0.003098 -0.001945 1Cu 1f+3 -0.006711 0.001699 0.004742 -0.002949 0.003335 -0.001999 1Cu 1f-3 0.001301 0.001165 -0.006437 -0.002372 -0.001566 -0.000377 2C 1s 0.010319 0.009151 -0.001492 -0.004585 0.000277 0.001362 2C 2s 0.041054 0.034433 -0.003652 -0.013154 -0.001134 0.005331 2C 3s -0.700642 -0.659581 -0.103994 -0.202524 0.176641 -0.135017 2C 4s 2.424935 2.748840 0.745961 1.722232 -0.995252 0.641874 2C 5s 1.729428 2.965691 0.082410 -0.493261 -0.683263 0.793540 2C 1pz -0.120230 0.008716 0.046166 0.168394 0.011910 -0.063410 2C 1px -0.004735 -0.052720 0.038970 0.050488 -0.119206 0.144204 2C 1py -0.056633 -0.136388 0.014728 -0.035482 -0.037727 0.042104 2C 2pz 1.227404 0.942414 0.308663 0.478115 -0.640633 0.469957 2C 2px 0.192190 0.351836 -0.094311 0.141775 0.517984 -0.424295 2C 2py 0.630140 1.138096 0.218652 0.793669 -0.145801 0.041104 2C 3pz 0.705952 1.007069 0.088673 0.046067 -0.213096 0.263199 2C 3px 0.178598 0.236150 0.039546 -0.042213 -0.077704 -0.046028 2C 3py 0.370995 0.452111 0.027108 -0.002713 -0.174316 0.143113 2C 1dz2 -0.025242 -0.004773 0.003249 -0.020359 0.024438 -0.014230 2C 1dxz -0.007110 0.016804 -0.016128 -0.005706 -0.000638 0.022664 2C 1dyz -0.023533 -0.054963 -0.028632 -0.061259 0.040156 -0.033495 2C 1dx2y2 -0.009644 0.022266 0.009107 0.008486 0.011220 -0.024361 2C 1dxy -0.004545 -0.031399 -0.031509 -0.033187 -0.028172 0.066550 2C 2dz2 0.403774 0.346230 0.172746 0.246717 -0.325628 0.145629 2C 2dxz 0.140432 0.194934 0.006409 0.187967 0.120384 -0.021996 2C 2dyz 0.530332 0.608328 0.188499 0.497290 -0.247106 0.135557 2C 2dx2y2 -0.098739 -0.201747 -0.064409 -0.152315 0.075673 -0.038018 2C 2dxy 0.123195 0.083174 0.029680 0.137618 0.078528 -0.024204 2C 1f0 -0.007668 0.049231 0.029919 0.035188 0.026013 -0.077535 2C 1f+1 0.019115 -0.038319 -0.017365 -0.020431 -0.022062 0.066620 2C 1f-1 0.024854 0.049680 0.033243 0.090657 -0.055803 0.050258 2C 1f+2 -0.027573 0.005490 -0.014949 -0.007893 -0.005445 0.043622 2C 1f-2 0.009427 0.062369 0.028444 0.089773 -0.006475 0.004192 2C 1f+3 -0.012228 0.007877 -0.011462 -0.020247 0.059716 -0.047198 2C 1f-3 0.024346 -0.009024 0.005538 0.014569 -0.005201 -0.016043 3C 1s 0.005829 -0.011637 0.001117 -0.003135 0.003106 -0.001185 3C 2s 0.025318 -0.044815 0.000610 -0.009655 0.011234 -0.005614 3C 3s -0.405235 0.865105 0.267626 -0.147066 -0.139537 0.149990 3C 4s 1.163396 -3.510028 -1.552437 1.300054 0.433952 -0.679584 3C 5s 1.371215 -3.454852 -0.190478 -0.567909 0.761562 -0.776667 3C 1pz 0.094032 0.098100 0.044732 -0.023242 0.083522 0.102607 3C 1px 0.023050 0.043927 -0.015449 -0.067132 -0.150185 -0.086539 3C 1py 0.217200 -0.062241 0.095630 -0.162159 0.032855 0.006731 3C 2pz -0.115503 -1.060512 -0.554296 0.478226 -0.204111 -0.551396 3C 2px -0.050885 -0.713101 -0.352539 0.531683 0.555850 0.393381 3C 2py -1.074048 1.422413 0.517817 -0.244812 -0.217048 0.316712 3C 3pz 0.265854 -0.488166 -0.094639 -0.082501 0.156273 -0.056187 3C 3px 0.111325 -0.382177 -0.059889 0.050669 0.176849 -0.147017 3C 3py -0.410017 1.195186 0.198760 -0.016944 -0.181337 0.256605 3C 1dz2 -0.005244 -0.005298 0.004991 0.030826 0.044524 0.020348 3C 1dxz -0.004430 0.024133 -0.019514 -0.029097 -0.054112 -0.028568 3C 1dyz -0.002159 -0.062546 -0.056184 0.045054 -0.021572 -0.023869 3C 1dx2y2 0.015792 0.008953 -0.030711 -0.002621 -0.020334 -0.010261 3C 1dxy 0.002746 -0.038639 -0.009578 0.025088 0.003397 -0.007168 3C 2dz2 -0.197084 0.156605 0.088507 -0.054094 -0.055536 -0.046913 3C 2dxz -0.024889 -0.290126 -0.146362 0.157780 0.037473 0.008738 3C 2dyz -0.275762 0.657383 0.352473 -0.292897 -0.010543 0.247740 3C 2dx2y2 -0.218425 0.451082 0.209710 -0.187875 -0.035459 0.182419 3C 2dxy -0.098755 0.477284 0.300130 -0.246415 -0.115381 -0.092664 3C 1f0 0.039551 0.049342 0.021751 -0.071346 -0.045650 -0.022299 3C 1f+1 0.028876 -0.005710 -0.010552 0.033591 0.046109 0.032868 3C 1f-1 -0.015545 -0.034996 -0.015392 0.033645 0.013524 0.014923 3C 1f+2 0.016636 0.072066 0.059308 -0.079673 0.003133 0.034011 3C 1f-2 -0.027114 0.000979 0.004219 -0.014915 -0.034916 -0.026127 3C 1f+3 0.026075 -0.030409 -0.076489 -0.007363 -0.093435 -0.046142 3C 1f-3 -0.041666 -0.008445 -0.029385 0.008193 -0.040661 -0.007909 4C 1s -0.010610 -0.002188 -0.003716 -0.005604 0.004326 -0.000290 4C 2s -0.037982 -0.007185 -0.013182 -0.021937 0.014795 -0.001146 4C 3s 0.979061 0.134677 0.080932 0.113068 -0.223971 -0.008931 4C 4s -4.203366 -0.566902 0.013356 0.044875 0.759611 0.065201 4C 5s -1.529796 1.390419 -0.096387 0.298896 -0.015150 0.464888 4C 1pz -0.057049 -0.226600 -0.177138 -0.263996 0.153522 -0.011305 4C 1px -0.005608 -0.055439 0.142270 -0.126861 -0.221723 -0.193261 4C 1py -0.025400 -0.123478 -0.006992 -0.188259 0.018120 -0.089483 4C 2pz 0.575584 1.767210 1.307575 1.491814 -1.510603 -0.171466 4C 2px 0.066143 0.401563 -1.462092 1.495807 2.679734 2.166689 4C 2py 0.394870 1.029295 0.089186 1.315939 0.083469 0.768789 4C 3pz 1.636225 3.871788 -0.135820 -0.827361 -0.551992 0.768648 4C 3px 0.340271 0.750169 -0.165566 0.075839 -0.119041 0.826907 4C 3py 1.110378 2.644483 -0.079599 -0.551790 -0.338732 0.789962 4C 1dz2 0.010965 -0.032430 -0.007350 -0.032179 0.011076 0.006581 4C 1dxz 0.001868 -0.008238 -0.013961 -0.012179 0.013987 -0.014326 4C 1dyz -0.017012 -0.004690 -0.010857 -0.021457 0.027236 -0.016930 4C 1dx2y2 0.005708 0.009367 0.008177 -0.002541 0.003588 -0.019132 4C 1dxy -0.001248 -0.015939 -0.023932 -0.017813 -0.017341 0.034515 4C 2dz2 -0.138660 -0.494859 0.188935 -0.719681 -0.485926 -0.425421 4C 2dxz 0.098645 -0.380878 -0.646094 0.123989 1.230568 0.402585 4C 2dyz -0.524176 -0.445266 -0.226055 -0.407328 0.198777 0.019977 4C 2dx2y2 -0.211764 0.295229 0.036463 0.314716 -0.053695 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0.002997 -0.001611 0.003060 0.000589 0.001211 -0.001535 30O 1dxy -0.000531 -0.000578 0.002708 0.003122 0.004351 -0.007043 30O 2dz2 0.019516 0.132634 -0.100317 -0.207685 -0.074988 -0.100323 30O 2dxz -0.082239 0.114330 0.089731 0.184697 0.175175 -0.156176 30O 2dyz -0.190313 0.012499 0.276269 0.108561 0.191655 -0.090129 30O 2dx2y2 -0.047091 -0.051122 0.074931 -0.084784 0.005459 0.117500 30O 2dxy -0.203408 0.049967 -0.016889 -0.046943 -0.017838 0.137877 30O 1f0 0.004771 -0.000508 -0.010461 -0.011005 -0.009786 0.011489 30O 1f+1 0.002190 -0.002039 -0.003656 0.000515 -0.004831 -0.003393 30O 1f-1 -0.001163 0.002346 -0.001462 -0.002473 0.002204 0.001588 30O 1f+2 -0.004083 -0.003799 0.000501 0.004701 0.002929 -0.004889 30O 1f-2 -0.008362 -0.001288 0.014742 0.010954 0.011136 -0.012149 30O 1f+3 0.005964 -0.001396 -0.006128 -0.000389 -0.000577 -0.001502 30O 1f-3 -0.007619 0.000145 0.007732 0.007604 0.001921 -0.008358 31O 1s -0.001257 0.003928 -0.001369 -0.001276 -0.000835 0.002669 31O 2s -0.005247 0.011151 -0.001332 -0.002035 -0.006799 0.011605 31O 3s 0.067485 -0.035213 -0.051767 -0.034660 0.130233 -0.146314 31O 4s -0.176236 -0.149894 0.260890 0.317146 -0.475710 0.596287 31O 5s -0.715166 1.427841 1.683409 -0.330692 -3.204044 2.731583 31O 1pz -0.060256 -0.029790 0.028185 0.015837 0.007774 0.025063 31O 1px -0.064228 0.016455 -0.009485 0.007964 0.029013 -0.003083 31O 1py -0.002404 0.020878 -0.005642 0.046098 0.016524 0.028527 31O 2pz -0.061878 0.034181 0.167272 0.059799 -0.325657 0.308543 31O 2px 0.133754 0.017072 -0.287668 -0.081149 0.398922 -0.434723 31O 2py 0.119746 -0.036953 -0.163153 -0.070964 0.372298 -0.359736 31O 3pz -0.413348 0.143905 -0.074186 0.169101 -0.828788 0.342384 31O 3px 0.304777 -0.607520 -0.354444 -0.131168 1.164506 -1.515182 31O 3py 0.271753 -0.112316 0.162175 -0.474585 0.260456 -0.219502 31O 1dz2 0.001891 0.002792 0.003088 0.001289 -0.001137 -0.001428 31O 1dxz 0.002771 0.000590 0.002425 0.001828 -0.001506 0.006956 31O 1dyz -0.002533 0.000998 0.000144 -0.001831 -0.002780 0.000307 31O 1dx2y2 -0.003196 -0.000451 -0.002410 0.000217 0.002395 -0.001664 31O 1dxy 0.000401 -0.000612 -0.000602 -0.000890 0.006338 -0.006881 31O 2dz2 0.021363 0.127137 0.068523 0.092400 -0.200833 -0.144508 31O 2dxz 0.125401 0.083429 -0.007834 -0.059208 0.268722 -0.122958 31O 2dyz 0.194377 -0.037198 -0.192207 0.033299 0.288026 -0.106566 31O 2dx2y2 0.029903 -0.061120 -0.086385 0.093290 -0.031079 0.097601 31O 2dxy 0.206510 -0.025769 -0.003999 0.043949 -0.060687 0.125992 31O 1f0 0.005287 -0.000386 -0.005536 -0.003863 0.017597 -0.010821 31O 1f+1 0.003007 0.001488 -0.002329 0.004141 0.004091 0.002817 31O 1f-1 -0.001862 -0.001693 -0.001622 -0.003384 0.000336 -0.001143 31O 1f+2 -0.002683 0.004638 -0.000960 0.002677 -0.005424 0.004422 31O 1f-2 -0.008237 0.003196 0.009182 0.002906 -0.019863 0.012207 31O 1f+3 0.006253 -0.000428 -0.005685 0.000703 0.002276 0.000690 31O 1f-3 -0.007542 0.001817 0.005652 0.005615 -0.008621 0.008017 32O 1s -0.000255 0.000243 -0.001829 0.000038 -0.000110 -0.000436 32O 2s -0.001014 0.000844 -0.006212 0.000256 -0.000581 -0.001262 32O 3s 0.011547 -0.006324 0.045784 -0.004702 0.009317 0.005218 32O 4s -0.046403 0.019277 -0.144304 0.018298 -0.026963 -0.003775 32O 5s 0.115716 -0.042945 0.479794 0.000414 0.028918 0.042727 32O 1pz -0.013539 0.011143 -0.023874 -0.041126 0.014701 -0.030717 32O 1px 0.003777 -0.004873 0.098904 -0.004162 -0.005636 -0.005805 32O 1py 0.004374 -0.011210 0.043592 -0.004187 -0.027255 0.009797 32O 2pz 0.031041 0.008359 0.000001 0.080539 -0.049491 0.016402 32O 2px 0.015275 0.005467 -0.039750 0.022565 0.001574 0.005826 32O 2py -0.013259 0.004623 -0.011549 0.014589 0.012903 0.001283 32O 3pz -0.232848 -0.243673 -0.093643 -0.002975 0.145672 -0.052145 32O 3px -0.107225 -0.088831 0.278186 0.064387 0.021270 -0.039283 32O 3py -0.010411 0.017058 -0.028064 0.039220 0.104296 -0.084611 32O 1dz2 0.002245 -0.000948 -0.000004 0.001449 -0.000216 0.002109 32O 1dxz -0.001905 0.000700 0.001147 -0.003220 0.000486 -0.002702 32O 1dyz -0.003741 -0.000378 0.001518 -0.001317 0.002301 -0.002495 32O 1dx2y2 -0.002213 0.000292 0.000428 -0.000044 0.001204 -0.001776 32O 1dxy -0.000726 -0.000440 -0.002205 -0.002125 -0.002816 -0.001468 32O 2dz2 -0.033738 -0.044369 -0.004838 -0.041638 0.036996 -0.021820 32O 2dxz 0.055955 0.068326 0.037550 0.084408 -0.028910 0.053943 32O 2dyz 0.103872 -0.023015 -0.035381 0.114808 -0.020332 0.097146 32O 2dx2y2 0.053665 0.060600 -0.175687 -0.024449 0.009851 0.044763 32O 2dxy 0.029295 0.000051 -0.001616 0.036409 -0.074738 -0.007979 32O 1f0 -0.000818 0.000669 -0.000410 0.000395 -0.001705 -0.000791 32O 1f+1 -0.000224 0.001236 0.000561 -0.002312 0.001290 -0.001317 32O 1f-1 0.000473 0.001570 -0.002944 0.001509 -0.001700 0.000127 32O 1f+2 0.002144 -0.000217 0.000485 0.001034 0.001093 0.001878 32O 1f-2 -0.001741 -0.000810 -0.002106 -0.003068 -0.000136 0.000365 32O 1f+3 -0.000156 0.000048 0.001875 -0.000438 0.000937 -0.000794 32O 1f-3 0.001201 -0.000294 -0.000638 -0.000038 -0.003824 -0.001283 33O 1s -0.001031 -0.004448 -0.004473 -0.002760 0.002225 0.001510 33O 2s -0.004617 -0.013009 -0.007446 -0.004592 0.008896 0.006181 33O 3s 0.063570 0.047639 -0.095998 -0.065322 -0.100734 -0.063199 33O 4s -0.146434 0.073849 0.755894 0.562358 0.408519 0.117700 33O 5s -1.770910 -1.530370 2.036510 0.887693 1.929874 1.550048 33O 1pz -0.060627 0.016788 -0.036027 -0.025149 -0.007524 0.030964 33O 1px -0.024342 -0.013408 -0.056334 -0.018576 -0.022465 -0.004074 33O 1py 0.019221 0.033016 -0.015849 -0.046027 0.043880 -0.024400 33O 2pz -0.162860 -0.103785 0.407203 0.272753 0.300056 0.177669 33O 2px 0.193269 0.042456 -0.511734 -0.288486 -0.342479 -0.187702 33O 2py -0.042464 -0.066302 0.041014 0.048647 0.025529 0.034314 33O 3pz -0.353355 0.172357 0.457433 0.501802 0.121860 0.092331 33O 3px 0.692313 0.807002 -0.748780 -0.604629 -1.047231 -0.622194 33O 3py -0.023993 0.364336 -0.037695 0.217121 -0.474829 0.230063 33O 1dz2 0.003281 0.001391 0.002758 0.002659 0.001031 -0.001500 33O 1dxz -0.002777 -0.002966 0.005069 0.004964 0.005174 0.005112 33O 1dyz 0.001615 -0.001086 0.002348 0.001500 0.001033 -0.000756 33O 1dx2y2 -0.002362 0.001877 -0.007056 -0.001322 -0.003989 0.000848 33O 1dxy -0.001025 0.001130 -0.001344 0.001465 0.005002 -0.000921 33O 2dz2 0.010381 0.135761 -0.023796 -0.013031 0.063774 -0.076039 33O 2dxz 0.087407 0.019024 -0.255877 -0.163147 -0.097642 -0.135148 33O 2dyz -0.232197 -0.012775 0.001731 -0.111660 -0.043932 0.223194 33O 2dx2y2 -0.034647 0.059030 0.043652 0.125603 0.169749 0.056488 33O 2dxy -0.055245 0.065967 -0.166191 -0.035572 0.151472 -0.187347 33O 1f0 0.005686 0.000753 -0.006800 -0.004295 -0.002589 0.000310 33O 1f+1 0.007064 -0.002697 -0.010494 -0.002932 -0.003341 -0.004269 33O 1f-1 0.001680 -0.000691 0.006543 0.005195 0.001314 0.003578 33O 1f+2 -0.008808 -0.000855 0.016392 0.012230 0.008808 0.008528 33O 1f-2 0.002208 0.002160 -0.004375 -0.002150 0.000160 -0.001928 33O 1f+3 -0.006149 -0.003981 0.011973 0.011234 0.004285 0.007022 33O 1f-3 0.003433 -0.003207 0.000803 0.001538 0.002633 -0.003515 34O 1s 0.000326 0.004409 0.005717 -0.000911 0.000351 0.000146 34O 2s -0.002856 0.015202 0.011742 -0.000122 0.003694 -0.003750 34O 3s 0.111808 -0.118799 0.060350 -0.058433 -0.069494 0.127739 34O 4s -0.505918 0.290668 -0.702175 0.345263 0.230136 -0.695509 34O 5s -1.750909 2.714238 -1.063090 0.557318 1.502182 -2.512903 34O 1pz -0.055267 -0.017027 0.043759 -0.009241 -0.030375 -0.018075 34O 1px -0.008524 -0.018302 -0.015692 -0.006083 0.019750 -0.031371 34O 1py -0.009120 0.011751 -0.067153 0.026661 -0.027691 -0.050874 34O 2pz 0.061266 0.036588 0.027218 0.009282 -0.002645 0.037428 34O 2px -0.459550 0.423997 -0.492424 0.243562 0.313251 -0.671016 34O 2py 0.082652 -0.132117 0.094715 -0.060779 -0.069359 0.151744 34O 3pz -0.109474 -0.642433 -0.158347 0.142103 0.164465 0.441486 34O 3px -0.855210 1.169353 -0.601771 0.485095 0.633515 -1.290640 34O 3py 0.231098 0.513316 0.173746 -0.197001 0.216837 -0.157631 34O 1dz2 0.000133 0.003418 -0.001530 0.001469 0.000688 -0.002850 34O 1dxz 0.000612 0.001686 -0.004192 0.002546 0.002689 0.001395 34O 1dyz -0.001004 -0.002675 -0.000091 -0.000983 0.000878 0.005485 34O 1dx2y2 0.001598 -0.004198 0.006478 -0.000965 -0.003744 0.007551 34O 1dxy -0.002671 0.001796 0.003121 0.001895 0.004326 0.000016 34O 2dz2 0.209937 0.021256 0.042167 0.022995 -0.068125 0.225073 34O 2dxz -0.129757 0.000406 -0.104551 0.218106 0.261113 0.174331 34O 2dyz 0.149586 -0.064645 -0.206298 -0.011017 -0.070828 0.054241 34O 2dx2y2 -0.046852 0.135303 -0.213180 0.215007 0.200113 -0.238512 34O 2dxy 0.066200 0.004804 0.076515 0.074947 -0.030963 0.041772 34O 1f0 -0.001685 0.004702 -0.000109 0.002528 -0.002049 -0.003159 34O 1f+1 0.013370 -0.008436 0.014928 -0.009159 -0.012920 0.013289 34O 1f-1 -0.001593 -0.000169 -0.002847 -0.001476 0.004274 -0.002726 34O 1f+2 0.001696 -0.002675 0.004298 -0.003061 -0.001122 0.007233 34O 1f-2 -0.004008 -0.004030 0.005744 -0.003168 -0.000952 0.003165 34O 1f+3 0.015486 -0.010668 0.010512 -0.009074 -0.005821 0.013631 34O 1f-3 -0.011329 0.002983 -0.004807 0.004094 0.003858 -0.006895 35O 1s 0.000756 -0.003994 0.002357 -0.003850 0.000421 -0.001142 35O 2s -0.000282 -0.011513 0.003060 -0.009961 -0.003361 -0.007183 35O 3s 0.061267 0.041113 0.074624 0.016488 0.135452 0.117222 35O 4s -0.253997 0.066221 -0.502046 0.209862 -0.796674 -0.389607 35O 5s -1.615900 -1.494797 -1.894743 -0.961825 -1.945764 -2.843705 35O 1pz -0.050001 0.033158 0.035298 -0.013135 0.043697 -0.020685 35O 1px -0.012639 0.013316 -0.007852 0.016033 -0.017587 -0.032270 35O 1py 0.011412 0.029668 -0.009768 -0.042702 -0.010882 0.022472 35O 2pz -0.016034 -0.039595 -0.031862 0.007828 -0.091245 -0.093960 35O 2px -0.261849 -0.051509 -0.492912 -0.052994 -0.606283 -0.454935 35O 2py -0.119783 -0.066483 -0.185214 -0.016792 -0.287751 -0.247760 35O 3pz 0.016553 0.276619 0.319896 0.505672 0.216392 0.331607 35O 3px -0.752545 -0.715538 -0.401119 0.029585 -1.230244 -1.220667 35O 3py -0.206409 0.109266 -0.126425 0.437131 -0.254409 -0.679049 35O 1dz2 -0.001361 -0.000034 -0.004744 0.001422 -0.005267 -0.004422 35O 1dxz 0.002140 -0.000932 -0.003937 0.000403 0.000642 0.002992 35O 1dyz 0.001750 -0.001743 -0.001184 -0.001563 -0.005521 0.001663 35O 1dx2y2 0.000054 0.004676 0.004199 0.001069 0.003235 0.003760 35O 1dxy 0.001505 0.002419 0.001058 0.000871 0.003434 0.002175 35O 2dz2 -0.013553 0.086651 -0.016121 -0.082518 0.160797 0.168830 35O 2dxz -0.023082 -0.075933 -0.133313 0.050952 0.051845 0.018913 35O 2dyz -0.204948 0.012098 -0.037568 -0.163732 0.012210 -0.100975 35O 2dx2y2 -0.063077 0.038102 -0.006089 0.056108 -0.276061 0.051546 35O 2dxy -0.068211 0.091054 -0.156057 -0.021475 -0.150735 -0.341812 35O 1f0 0.004817 0.000060 0.001975 0.003095 0.002462 0.000206 35O 1f+1 0.008755 0.000950 0.006367 0.000206 0.010252 0.009100 35O 1f-1 0.003977 0.003766 0.001650 0.000533 0.002362 0.003381 35O 1f+2 -0.002500 0.004614 -0.003755 -0.003025 0.003995 -0.000978 35O 1f-2 -0.000158 0.000692 -0.005563 -0.001382 -0.004421 -0.003911 35O 1f+3 0.002060 0.003004 0.002197 -0.001265 0.008786 0.004746 35O 1f-3 0.010001 0.000025 0.015462 -0.003385 0.017078 0.021592 354 355 356 357 358 359 1.95851 1.97195 1.97963 2.02009 2.02302 2.02770 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.001462 -0.000454 0.000070 0.000725 -0.001050 0.001175 0Cu 2s -0.006036 0.001001 -0.000013 -0.002996 0.001331 -0.001483 0Cu 3s 0.009751 -0.004476 0.000932 0.004855 -0.011986 0.013415 0Cu 4s 0.056139 -0.005219 -0.000678 0.030270 0.002330 -0.003195 0Cu 5s -0.206854 0.029012 0.008598 -0.415353 0.029465 -0.044731 0Cu 6s 0.286292 -0.070169 -0.031993 0.449152 -0.039529 0.001979 0Cu 1pz 0.011948 0.004795 -0.001366 0.001820 0.002776 -0.022344 0Cu 1px -0.037550 0.005490 -0.000383 -0.008263 -0.005066 -0.008327 0Cu 1py 0.004627 0.003317 -0.000868 -0.000847 0.021761 0.002653 0Cu 2pz -0.042672 -0.018916 0.004595 -0.006259 -0.009492 0.084814 0Cu 2px 0.134274 -0.019937 0.001313 0.029968 0.019517 0.031062 0Cu 2py -0.022450 -0.012949 0.002765 0.003314 -0.083291 -0.008586 0Cu 3pz 0.050016 0.039119 -0.001155 0.007288 0.007371 -0.144461 0Cu 3px -0.158272 0.026497 -0.000341 -0.040614 -0.035358 -0.048309 0Cu 3py 0.082155 0.025237 0.001869 -0.008338 0.149400 0.000847 0Cu 1dz2 0.015828 -0.044875 0.031366 -0.003623 -0.001608 -0.008688 0Cu 1dxz 0.022179 -0.023070 0.014440 -0.000316 0.001410 -0.004260 0Cu 1dyz 0.001686 0.030126 -0.013611 0.000935 -0.003472 0.006722 0Cu 1dx2y2 -0.036365 -0.028149 0.023086 0.005885 -0.002753 -0.000332 0Cu 1dxy -0.003396 0.001930 0.003119 0.000141 0.003664 -0.000226 0Cu 2dz2 0.000569 0.010596 0.002470 -0.001668 -0.003564 -0.006026 0Cu 2dxz 0.002981 -0.008040 -0.004035 -0.002815 -0.000654 0.012922 0Cu 2dyz 0.000384 0.029021 0.015173 -0.002467 0.000357 0.007278 0Cu 2dx2y2 -0.002973 0.001352 -0.000569 0.001992 0.008549 0.001342 0Cu 2dxy 0.001146 0.009518 0.002951 0.002425 -0.015767 0.004725 0Cu 3dz2 -0.068501 0.017129 -0.097528 0.002724 0.037301 0.077283 0Cu 3dxz -0.111212 0.137539 -0.007832 0.013455 0.004760 -0.088482 0Cu 3dyz -0.000002 -0.406169 -0.040322 0.013812 0.031746 -0.078432 0Cu 3dx2y2 0.173752 0.060470 -0.062564 -0.003499 -0.048821 -0.016367 0Cu 3dxy -0.011612 -0.125362 -0.008579 -0.005945 0.117671 -0.030914 0Cu 4pz -0.016068 -0.162830 -0.086812 -0.084494 -0.010456 0.363205 0Cu 4px 0.091737 -0.040152 -0.028688 0.116406 0.110354 0.093787 0Cu 4py -0.607223 -0.088169 -0.112248 0.105289 -0.487023 0.081910 0Cu 4dz2 -0.299527 0.138250 -0.175731 -0.135848 0.075824 0.182727 0Cu 4dxz -0.415375 0.101215 0.162552 0.049065 0.003478 -0.405868 0Cu 4dyz -0.117211 0.781428 -0.557143 0.015482 -0.248814 0.004302 0Cu 4dx2y2 0.687745 -0.048405 -0.055788 0.233455 -0.295600 -0.045818 0Cu 4dxy 0.040447 0.242436 -0.061423 0.015672 0.262210 -0.141393 0Cu 1f0 0.003632 0.000905 0.000511 0.001888 0.003089 -0.000986 0Cu 1f+1 -0.000013 -0.000223 -0.000679 -0.001190 0.001206 -0.001278 0Cu 1f-1 0.005235 0.003657 0.002335 -0.000876 0.001237 -0.004548 0Cu 1f+2 -0.000766 -0.000146 0.001226 -0.002202 0.002104 0.001924 0Cu 1f-2 0.005876 -0.002952 -0.003064 -0.001046 0.004012 -0.001307 0Cu 1f+3 -0.005587 0.000123 -0.000683 -0.002713 -0.002894 -0.001465 0Cu 1f-3 0.004640 0.002569 0.001851 -0.001832 0.001888 0.000023 1Cu 1s -0.001766 0.000560 0.000158 0.000550 0.001161 -0.001318 1Cu 2s 0.006201 -0.001207 -0.000188 -0.002718 -0.001661 0.001627 1Cu 3s -0.013595 0.005563 0.001834 0.002951 0.012939 -0.015115 1Cu 4s -0.053877 0.006004 0.000088 0.029921 0.000395 0.003755 1Cu 5s 0.215081 -0.041088 0.004075 -0.400912 -0.076427 0.047817 1Cu 6s -0.297538 0.085821 -0.024947 0.452841 0.079779 0.000281 1Cu 1pz 0.012232 0.005088 0.001961 -0.002221 0.002633 -0.023894 1Cu 1px -0.037604 0.005797 0.001436 0.009279 -0.003998 -0.008631 1Cu 1py 0.004845 0.002758 0.001461 -0.001963 0.022112 0.003165 1Cu 2pz -0.043636 -0.019841 -0.006951 0.007650 -0.009179 0.090403 1Cu 2px 0.134611 -0.021012 -0.005120 -0.033832 0.015660 0.032214 1Cu 2py -0.023198 -0.010987 -0.005013 0.007458 -0.084746 -0.010642 1Cu 3pz 0.050098 0.038441 0.005982 -0.008471 0.008118 -0.150523 1Cu 3px -0.159795 0.027428 0.005221 0.047089 -0.030435 -0.049802 1Cu 3py 0.082636 0.023957 0.001917 -0.011066 0.152973 0.004883 1Cu 1dz2 -0.015865 0.039262 0.035244 -0.004971 0.000388 0.007276 1Cu 1dxz -0.021384 0.020723 0.016729 -0.001039 0.000197 0.004698 1Cu 1dyz -0.002285 -0.028443 -0.016447 0.001771 0.003931 -0.004851 1Cu 1dx2y2 0.036154 0.024411 0.025208 0.004652 0.004087 -0.000814 1Cu 1dxy 0.004042 -0.002242 0.002911 0.000677 -0.002927 0.003368 1Cu 2dz2 -0.000244 -0.011077 0.001055 -0.001612 0.003473 0.002809 1Cu 2dxz -0.003115 0.007545 -0.003363 -0.003187 0.000260 -0.013209 1Cu 2dyz -0.000447 -0.029358 0.012623 -0.000882 -0.000991 -0.009878 1Cu 2dx2y2 0.002350 -0.002089 -0.000911 0.003443 -0.008385 -0.002368 1Cu 2dxy -0.001222 -0.009160 0.002298 0.001202 0.016009 -0.006248 1Cu 3dz2 0.068682 0.000523 -0.097174 0.005335 -0.037772 -0.055475 1Cu 3dxz 0.115371 -0.127845 -0.021780 0.019375 -0.005999 0.090415 1Cu 3dyz 0.006456 0.411260 -0.003574 -0.004054 -0.029552 0.085565 1Cu 3dx2y2 -0.173549 -0.041666 -0.065801 -0.011058 0.048976 0.027236 1Cu 3dxy 0.011729 0.123775 0.000703 0.000731 -0.122797 0.029751 1Cu 4pz 0.008222 -0.136956 0.070958 0.083341 -0.003532 0.348698 1Cu 4px 0.101710 -0.033222 0.023592 -0.132872 0.101955 0.084994 1Cu 4py -0.603574 -0.126007 0.101958 -0.040279 -0.517178 0.076146 1Cu 4dz2 0.265003 -0.146696 -0.193889 -0.119502 -0.117687 -0.141090 1Cu 4dxz 0.444210 -0.080640 0.144115 0.049845 0.029909 0.415993 1Cu 4dyz 0.078216 -0.747654 -0.633262 0.018823 0.253837 0.074419 1Cu 4dx2y2 -0.685549 0.072473 -0.042695 0.195086 0.338258 0.072902 1Cu 4dxy -0.044090 -0.266241 -0.089456 0.055729 -0.289538 0.181558 1Cu 1f0 0.003767 0.000928 -0.000476 -0.002255 0.002868 -0.000599 1Cu 1f+1 -0.000108 -0.000307 0.000694 0.001128 0.001299 -0.001846 1Cu 1f-1 0.005201 0.003704 -0.002050 0.000604 0.001462 -0.003919 1Cu 1f+2 -0.000733 0.000202 -0.001267 0.001922 0.002303 0.002224 1Cu 1f-2 0.005927 -0.003060 0.002844 0.000731 0.004159 -0.002274 1Cu 1f+3 -0.005767 0.000127 0.000736 0.003060 -0.002646 -0.001228 1Cu 1f-3 0.004542 0.002855 -0.001667 0.001460 0.002168 0.000672 2C 1s 0.003121 -0.002186 0.004627 0.003936 -0.003315 0.007839 2C 2s 0.008897 -0.008523 0.018535 0.012754 -0.012102 0.028065 2C 3s 0.136074 0.126764 -0.219748 -0.121614 0.206038 -0.362937 2C 4s -1.144549 -0.381959 0.648332 0.156623 -0.688096 0.910377 2C 5s 0.359819 -0.465912 3.107016 -0.788303 0.075154 -0.015243 2C 1pz -0.107077 -0.052311 -0.072561 -0.032389 0.017146 -0.160923 2C 1px -0.030863 0.227690 -0.046862 0.064442 -0.061448 0.009596 2C 1py 0.019070 0.092630 0.072845 -0.220727 0.218947 -0.073546 2C 2pz -0.321125 0.091089 0.433150 -0.043230 -0.238164 0.558041 2C 2px -0.149990 -0.851180 0.203622 -0.160100 0.146699 0.046546 2C 2py -0.490105 -0.370780 0.006541 0.472791 -0.661079 0.182074 2C 3pz -0.048533 -0.219538 0.712800 -0.044859 -0.170658 0.157735 2C 3px -0.024180 0.094412 0.103874 0.046015 -0.087036 0.085976 2C 3py 0.017085 -0.030570 0.594653 -0.312883 0.155106 0.034588 2C 1dz2 0.028935 -0.004791 -0.008773 0.006876 -0.015033 -0.010275 2C 1dxz -0.011922 0.012672 -0.006776 0.000430 -0.009013 -0.018391 2C 1dyz 0.048339 -0.022885 -0.010551 0.032374 -0.014547 0.042461 2C 1dx2y2 -0.000510 -0.026447 0.011303 -0.017223 0.012442 -0.016205 2C 1dxy -0.001205 0.064005 0.000699 0.008200 0.001087 0.015191 2C 2dz2 -0.169171 0.075213 0.107584 -0.110984 0.021090 0.158590 2C 2dxz -0.161779 -0.221195 0.085680 -0.065425 0.081756 0.077168 2C 2dyz -0.342650 -0.074594 0.095646 0.064820 -0.222418 0.079833 2C 2dx2y2 0.071754 0.024257 -0.016072 -0.044885 0.083572 0.005652 2C 2dxy -0.092512 -0.185771 0.030909 -0.007860 -0.029383 -0.010051 2C 1f0 -0.000945 -0.069559 -0.009344 -0.019870 -0.002977 -0.022544 2C 1f+1 -0.001237 0.053682 0.006112 0.000350 0.005856 0.030728 2C 1f-1 -0.062490 0.036772 -0.015167 -0.020519 -0.006302 -0.027650 2C 1f+2 -0.001937 0.040427 -0.011292 0.008549 -0.014076 -0.027612 2C 1f-2 -0.057621 -0.016453 -0.008225 -0.021209 0.007064 -0.033388 2C 1f+3 0.021789 -0.058572 0.003101 0.011296 -0.014474 0.007018 2C 1f-3 -0.013211 -0.022457 0.014197 -0.017403 0.030563 0.014785 3C 1s -0.004320 -0.000475 -0.005249 0.003571 0.008237 0.005706 3C 2s -0.012463 -0.001902 -0.020724 0.011343 0.029835 0.020285 3C 3s -0.152269 0.006865 0.237179 -0.097430 -0.402170 -0.275584 3C 4s 1.390938 0.056090 -0.658356 0.080528 1.074653 0.783373 3C 5s -0.383250 -0.153390 -3.222828 -0.705432 0.415301 0.235321 3C 1pz -0.016224 0.146292 -0.046347 -0.203746 -0.091041 -0.197737 3C 1px 0.010728 -0.200569 -0.057617 -0.068778 -0.029153 -0.117740 3C 1py -0.134247 -0.031116 -0.102488 0.003059 0.153660 0.038282 3C 2pz 0.565139 -0.472853 -0.060553 0.406737 0.262453 0.552808 3C 2px 0.180124 0.787995 0.086532 0.168842 0.097015 0.374542 3C 2py -0.468220 0.063273 0.510567 0.138929 -0.642409 -0.251598 3C 3pz 0.020586 0.123266 -0.545068 -0.286494 0.072924 -0.117907 3C 3px 0.031193 -0.126505 -0.322132 -0.089128 0.092462 -0.004634 3C 3py -0.021624 0.045815 0.723044 0.024107 -0.293312 -0.271066 3C 1dz2 0.025195 0.043017 0.012462 0.008203 0.011298 0.008008 3C 1dxz -0.023950 -0.050195 -0.002846 0.008214 0.011711 0.000297 3C 1dyz 0.042393 -0.011418 -0.008910 -0.029161 -0.041021 -0.024507 3C 1dx2y2 0.006797 -0.007763 -0.015160 -0.009916 0.023244 -0.024319 3C 1dxy 0.037914 -0.001103 -0.008601 -0.011419 -0.012306 -0.012769 3C 2dz2 -0.072244 -0.130501 0.035006 0.080661 -0.080770 0.020537 3C 2dxz 0.131941 0.096975 -0.012626 0.041666 0.015165 0.097585 3C 2dyz -0.404116 0.126413 0.097836 -0.033668 -0.112581 -0.168943 3C 2dx2y2 -0.273088 0.078297 0.134443 0.121023 -0.202385 0.062311 3C 2dxy -0.157340 -0.213077 0.038618 -0.017558 -0.071943 -0.099432 3C 1f0 -0.045533 -0.050633 -0.029618 0.001664 0.030724 -0.017942 3C 1f+1 0.033081 0.060378 0.002464 -0.011024 0.015408 -0.024087 3C 1f-1 0.025783 0.020218 0.017622 -0.009371 -0.032492 -0.000410 3C 1f+2 -0.089723 0.005206 -0.014354 0.026989 0.035946 0.018683 3C 1f-2 -0.012490 -0.036335 0.001761 0.005290 -0.021351 0.003532 3C 1f+3 0.018291 -0.069632 -0.014626 -0.024296 0.001456 -0.029623 3C 1f-3 0.003764 -0.020985 -0.002483 0.004575 -0.021322 -0.012411 4C 1s 0.003216 0.003222 -0.006145 0.000692 -0.000933 -0.009763 4C 2s 0.012189 0.011736 -0.018565 -0.000180 0.001662 -0.035020 4C 3s -0.072658 -0.266120 0.288066 0.392337 -0.399266 0.883763 4C 4s 0.026134 1.071047 -0.932701 -2.149518 2.076471 -3.835799 4C 5s 0.036090 0.325630 0.248819 -0.255173 0.344221 -0.592519 4C 1pz 0.153783 -0.054256 0.094015 0.061006 0.036047 0.114734 4C 1px 0.210591 0.109503 0.005385 -0.044211 -0.008841 0.014544 4C 1py 0.091378 -0.010797 -0.055219 0.207435 -0.138554 0.131776 4C 2pz -0.686915 0.333071 -0.433861 -0.545933 -0.219885 -0.539205 4C 2px -2.086931 -0.923347 0.253110 0.503397 0.184434 0.255573 4C 2py -0.922684 -0.088657 0.538675 -0.980940 0.749597 -0.647870 4C 3pz 0.659891 -0.467534 3.141497 -0.403265 -0.151082 0.530359 4C 3px 0.059857 0.014648 0.664104 -0.010999 -0.028795 0.262311 4C 3py 0.327310 -0.274966 2.035655 -0.045922 -0.217787 0.385187 4C 1dz2 0.017900 0.008839 0.004129 0.019452 -0.007443 0.030872 4C 1dxz -0.000063 -0.026465 -0.004091 0.008018 -0.006221 0.005158 4C 1dyz 0.030914 -0.019724 -0.017227 0.022682 -0.035148 0.024282 4C 1dx2y2 -0.004512 -0.021220 0.020066 -0.016196 0.035888 -0.011675 4C 1dxy -0.005679 0.031957 0.000832 -0.000740 0.005944 0.002982 4C 2dz2 0.605004 0.371667 -0.349035 0.049852 -0.062049 0.252373 4C 2dxz -0.487162 -0.624683 0.000652 0.348587 0.014213 0.373043 4C 2dyz 0.283084 0.162589 -0.020274 -0.122220 0.260558 -0.290785 4C 2dx2y2 -0.303220 0.112063 -0.009041 -0.240927 0.177301 -0.176540 4C 2dxy -0.356770 -0.551536 0.119099 -0.113282 0.293703 -0.143991 4C 1f0 0.003272 0.000519 0.028754 -0.030275 0.024935 -0.003747 4C 1f+1 0.006423 -0.017116 0.008357 0.003559 -0.016701 0.035041 4C 1f-1 0.031093 -0.023443 0.021636 0.028381 -0.028838 0.053202 4C 1f+2 0.018099 0.021768 0.004902 -0.081511 0.064488 -0.088229 4C 1f-2 -0.002932 0.006463 0.040529 -0.008931 0.017195 -0.000584 4C 1f+3 0.000111 0.020683 -0.038751 0.026726 -0.029320 0.021063 4C 1f-3 0.033661 0.002931 0.027835 0.007078 -0.012395 0.013459 5C 1s -0.004568 -0.000698 0.006095 0.001369 -0.010845 -0.000762 5C 2s -0.017301 -0.001854 0.018431 0.002516 -0.038735 -0.007281 5C 3s 0.099017 -0.045064 -0.306014 0.321239 0.959979 0.500967 5C 4s -0.009455 0.301870 1.014494 -1.844446 -4.124770 -2.434729 5C 5s 0.165942 0.150737 -0.145259 -0.210127 -0.640018 -0.287043 5C 1pz -0.168892 0.012635 0.039299 0.203334 0.128092 0.138700 5C 1px 0.080811 -0.175429 -0.000752 0.036693 0.078414 0.053959 5C 1py 0.251618 -0.025143 0.102555 -0.045822 -0.115714 -0.007962 5C 2pz 1.404165 -0.273926 -0.381709 -1.096263 -0.628426 -0.678053 5C 2px -1.389535 1.558331 -0.184864 0.056826 -0.461938 -0.388782 5C 2py -1.856845 0.218582 -0.400893 0.435842 0.356479 -0.042919 5C 3pz -0.404430 -0.083242 -1.831740 -0.023113 0.560728 0.548927 5C 3px -0.448432 -0.103336 -1.286070 -0.035970 0.299873 0.181986 5C 3py 0.623715 0.088235 3.220453 0.345534 -0.951581 -0.692696 5C 1dz2 0.022938 0.012609 0.019427 0.001911 -0.005307 0.024527 5C 1dxz -0.018041 -0.035130 0.008360 0.008430 0.008797 0.025025 5C 1dyz 0.019676 0.011532 -0.012331 -0.016715 -0.019058 -0.033588 5C 1dx2y2 0.016762 0.003464 -0.004532 -0.019228 -0.021228 -0.021041 5C 1dxy 0.017896 -0.029507 -0.011218 -0.012616 -0.017518 -0.028112 5C 2dz2 0.186893 -0.419427 -0.199978 0.048084 0.039574 0.104613 5C 2dxz -0.438011 0.439407 0.052580 0.288532 0.035627 0.157920 5C 2dyz -0.022192 0.382784 0.024175 0.253745 0.370263 0.336118 5C 2dx2y2 0.066947 0.534882 -0.213058 -0.154476 -0.473449 -0.169257 5C 2dxy 0.945517 -0.700653 -0.081412 -0.200446 0.096501 0.016936 5C 1f0 -0.000335 0.024862 -0.001341 -0.009901 -0.030491 -0.018641 5C 1f+1 0.021013 -0.015969 -0.034791 0.002045 0.018239 0.008424 5C 1f-1 -0.012890 0.001796 -0.044183 -0.066994 -0.058080 -0.065126 5C 1f+2 0.007836 -0.014542 0.044683 -0.009826 -0.025221 -0.008954 5C 1f-2 0.045707 0.001818 0.010960 -0.051237 -0.070708 -0.049503 5C 1f+3 0.002242 -0.007329 -0.020748 0.014344 0.054170 0.031212 5C 1f-3 0.018551 0.004418 0.005914 -0.005368 -0.037115 -0.021328 6C 1s 0.004584 0.000295 0.006170 0.000125 0.010894 -0.001062 6C 2s 0.017331 0.000651 0.018629 -0.002025 0.038640 0.001388 6C 3s -0.109156 0.071107 -0.302880 0.435937 -0.920237 -0.379088 6C 4s 0.064597 -0.399853 0.990887 -2.334300 3.912800 1.971603 6C 5s -0.174311 -0.167247 -0.158407 -0.287247 0.606962 0.284906 6C 1pz -0.168863 0.006844 -0.035857 -0.219786 0.101650 0.126103 6C 1px 0.081069 -0.164153 -0.016310 -0.038619 0.085987 0.039324 6C 1py 0.253346 -0.013216 -0.106808 0.059782 -0.107118 0.017775 6C 2pz 1.408178 -0.226138 0.340631 1.175643 -0.452545 -0.648724 6C 2px -1.404530 1.393948 0.345828 -0.042877 -0.647719 -0.344453 6C 2py -1.870323 0.135867 0.434824 -0.476481 0.271991 -0.063774 6C 3pz -0.343020 -0.147415 1.821808 -0.046076 0.556848 0.061946 6C 3px -0.395302 -0.172534 1.288132 0.015097 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-0.002738 0.001517 32O 1px 0.047580 -0.007125 0.002120 -0.023636 -0.004071 0.000758 32O 1py 0.078051 -0.008313 -0.006090 -0.031918 -0.004833 0.002014 32O 2pz -0.017574 -0.004519 0.018588 -0.000430 -0.000160 -0.030629 32O 2px 0.062746 -0.001338 -0.005819 -0.032282 -0.015665 0.004691 32O 2py -0.140908 0.008180 0.018547 0.044932 0.011733 -0.009500 32O 3pz 0.014926 -0.098564 -0.061814 0.024579 0.062005 -0.029884 32O 3px 0.024631 -0.083024 -0.013756 0.042067 -0.033274 -0.002453 32O 3py 0.024770 0.017019 0.065419 0.038385 -0.062654 0.059623 32O 1dz2 0.002829 -0.000077 0.001181 -0.000308 -0.000008 0.001992 32O 1dxz 0.002724 0.000908 0.000764 -0.001878 -0.000585 -0.002266 32O 1dyz -0.000275 -0.000783 -0.000111 -0.000244 -0.001277 -0.001374 32O 1dx2y2 -0.004511 0.000665 0.001677 0.001289 -0.001491 -0.000559 32O 1dxy 0.000162 0.000044 -0.000163 0.000307 0.002476 -0.001042 32O 2dz2 -0.064772 -0.031693 -0.010451 -0.008352 -0.022196 -0.038007 32O 2dxz -0.007784 0.039963 0.024144 -0.005387 0.032011 0.068815 32O 2dyz 0.008689 -0.007497 -0.002170 0.017575 0.045173 0.070352 32O 2dx2y2 -0.040304 0.036993 -0.011419 0.058752 0.059033 -0.023805 32O 2dxy 0.032571 -0.016087 -0.013639 0.010915 0.051810 0.025404 32O 1f0 -0.008170 0.000918 0.002315 0.001817 0.001266 -0.000774 32O 1f+1 0.004788 0.000239 -0.001105 -0.001895 -0.001084 -0.000920 32O 1f-1 -0.009560 0.000144 0.001826 0.002658 0.001797 -0.003038 32O 1f+2 0.005915 -0.000708 -0.000776 -0.001099 -0.000813 0.001924 32O 1f-2 -0.004171 0.001001 -0.000590 0.002462 0.002655 0.000580 32O 1f+3 0.001489 0.000342 0.001154 -0.000800 -0.001053 -0.000185 32O 1f-3 0.005865 -0.000248 0.000225 -0.002013 0.001169 -0.000942 33O 1s -0.001668 0.000496 0.001329 -0.003688 -0.005487 -0.001167 33O 2s -0.002479 0.004304 0.005672 -0.008879 -0.014555 -0.005932 33O 3s -0.041085 -0.087966 -0.069971 -0.012186 0.027488 0.094688 33O 4s 0.245225 0.441723 0.302356 0.243942 0.131141 -0.332549 33O 5s 1.641536 0.999342 -0.396473 1.369277 0.614310 -1.439337 33O 1pz 0.012564 -0.027469 -0.024050 0.043964 0.035999 -0.040738 33O 1px -0.024880 -0.015184 0.005878 -0.028275 -0.033726 -0.016827 33O 1py -0.017477 0.037787 0.000078 -0.008376 0.043987 0.019249 33O 2pz 0.197176 0.269343 0.096678 0.165827 0.056756 -0.205958 33O 2px -0.279111 -0.298444 -0.157410 -0.210845 -0.093275 0.275307 33O 2py 0.000161 -0.029202 0.009018 0.051828 -0.000593 -0.049567 33O 3pz -0.177486 0.152188 0.058975 0.470307 0.341675 -0.768281 33O 3px -0.354199 -0.681427 0.011177 -0.548433 -0.186075 0.659272 33O 3py -0.067245 -0.281763 0.223440 -0.162508 -0.144553 0.107368 33O 1dz2 0.003468 0.005653 -0.001557 -0.002424 -0.004156 0.000655 33O 1dxz 0.002540 0.005771 0.000605 -0.000459 -0.001720 -0.000414 33O 1dyz -0.000527 -0.000238 0.004461 -0.000901 -0.002699 0.003428 33O 1dx2y2 -0.003040 -0.002163 -0.000530 -0.002206 -0.000984 0.001892 33O 1dxy -0.001904 0.002323 -0.003992 0.002962 0.005653 -0.003692 33O 2dz2 0.146069 0.164800 -0.154744 0.025232 0.068528 -0.102251 33O 2dxz -0.089216 0.009893 0.027385 -0.239218 -0.151883 0.253153 33O 2dyz 0.056461 -0.037692 0.183072 -0.066249 -0.048420 0.064413 33O 2dx2y2 -0.000921 0.143354 0.129988 0.048117 0.054469 0.066512 33O 2dxy -0.051583 0.144058 -0.226976 0.173204 0.258968 -0.245038 33O 1f0 0.001183 0.000108 -0.006335 -0.004087 -0.002966 0.005945 33O 1f+1 -0.005826 -0.006372 -0.008393 -0.004342 -0.001485 0.005009 33O 1f-1 0.002679 -0.000050 0.000773 0.002885 0.000650 0.001738 33O 1f+2 0.008026 0.012627 0.003950 0.012580 0.010378 -0.016833 33O 1f-2 -0.002256 -0.002326 -0.001780 -0.001015 0.001551 0.004186 33O 1f+3 0.002785 0.005161 0.001554 0.004312 0.002128 -0.010042 33O 1f-3 -0.004299 0.001022 0.003314 -0.001757 -0.002428 0.003089 34O 1s 0.000415 -0.001210 -0.001151 -0.003388 -0.001776 0.006071 34O 2s -0.000696 -0.000009 -0.003967 -0.008987 -0.007915 0.015893 34O 3s 0.043577 -0.083075 0.033591 0.013965 0.106101 -0.024425 34O 4s -0.167742 0.539371 -0.140201 0.074645 -0.352786 -0.181781 34O 5s -1.655223 1.043916 1.165111 0.798495 -1.652618 -0.887808 34O 1pz -0.017933 0.040746 -0.004508 -0.003316 0.006424 -0.035159 34O 1px -0.033908 0.015461 0.023673 0.040428 -0.004284 -0.042277 34O 1py -0.015885 0.051605 -0.016283 -0.027425 0.027646 0.017837 34O 2pz 0.038002 -0.083612 0.007369 0.021764 0.008736 0.006325 34O 2px -0.308215 0.437834 -0.009103 0.119860 -0.389405 -0.163355 34O 2py 0.031930 -0.101754 -0.033855 -0.011785 0.070973 0.017468 34O 3pz 0.291808 -0.312256 -0.313914 -0.229038 0.330032 0.163893 34O 3px -0.126088 0.634686 0.367824 0.335973 -0.934459 -0.506837 34O 3py -0.327621 0.177404 0.150089 -0.201016 0.163916 0.237013 34O 1dz2 -0.003107 0.000125 0.000746 0.003456 -0.002779 -0.005259 34O 1dxz -0.003893 0.000077 -0.006026 -0.002854 0.003287 0.005479 34O 1dyz -0.000407 -0.000676 0.001814 -0.000609 -0.001006 0.000944 34O 1dx2y2 0.002085 -0.008729 -0.002760 0.002227 0.002693 -0.001882 34O 1dxy 0.001971 -0.002332 0.000184 0.000151 0.000094 -0.003427 34O 2dz2 0.023404 -0.191669 0.047819 0.030606 -0.035549 0.026182 34O 2dxz -0.148425 -0.109265 -0.271827 -0.230335 0.228251 0.210250 34O 2dyz 0.072091 0.020431 0.057173 -0.044898 0.057085 0.063201 34O 2dx2y2 -0.065867 -0.019359 -0.044568 0.100748 -0.089439 -0.101939 34O 2dxy 0.108916 -0.040509 -0.174600 -0.126302 0.203772 0.108685 34O 1f0 0.001665 0.004102 -0.001887 -0.000971 -0.003349 0.000230 34O 1f+1 0.005082 -0.010065 -0.002234 -0.005406 0.015297 0.006021 34O 1f-1 -0.002064 0.005691 0.003284 0.004287 -0.003594 -0.003306 34O 1f+2 -0.000486 -0.002887 0.000159 -0.001559 -0.000531 0.003866 34O 1f-2 -0.000591 -0.001067 0.001670 0.000794 -0.000984 -0.001564 34O 1f+3 0.003786 -0.007371 0.002884 -0.008058 0.014837 0.010207 34O 1f-3 -0.007092 0.007153 -0.007003 0.002785 -0.004027 -0.001402 35O 1s 0.005078 -0.000358 0.000960 -0.002998 -0.004993 -0.001598 35O 2s 0.008974 -0.002705 0.003061 -0.007916 -0.012444 -0.007049 35O 3s 0.095078 0.049447 -0.018614 0.010682 0.001763 0.091085 35O 4s -0.801718 -0.312496 0.049321 0.098674 0.238277 -0.275826 35O 5s -1.725989 -0.200239 -1.353815 0.692258 1.014173 -1.165196 35O 1pz 0.066224 0.048908 -0.004416 0.016533 0.010005 -0.034784 35O 1px -0.025012 0.022162 -0.022916 0.035009 0.028097 0.005160 35O 1py -0.006144 -0.029885 -0.006312 0.004431 0.044110 0.002058 35O 2pz -0.059700 -0.039733 -0.033029 -0.003000 0.005261 -0.028702 35O 2px -0.563879 -0.227605 -0.055734 0.099468 0.220385 -0.281562 35O 2py -0.253696 -0.039438 -0.026759 0.080817 0.103616 -0.133709 35O 3pz -0.110459 0.263960 0.207329 0.121390 0.018493 -0.112875 35O 3px -0.809174 -0.318608 -0.598062 0.388333 0.565857 -0.751346 35O 3py -0.461779 0.079981 0.126983 -0.154338 -0.158490 -0.048739 35O 1dz2 -0.002414 -0.006738 -0.002877 -0.002595 -0.001529 -0.000750 35O 1dxz -0.001857 -0.003610 -0.000755 -0.000412 -0.002516 -0.001381 35O 1dyz -0.001454 -0.001510 -0.000381 0.002570 0.002362 0.000554 35O 1dx2y2 0.006591 0.001643 -0.003042 0.000532 0.001037 -0.001609 35O 1dxy 0.002108 0.002085 0.005880 -0.003353 -0.006521 0.004996 35O 2dz2 0.265650 -0.096624 0.009272 -0.070821 -0.022440 0.061124 35O 2dxz -0.056243 -0.018912 -0.159269 0.058963 0.043746 -0.141905 35O 2dyz 0.077318 0.062896 -0.053148 0.094352 0.150791 -0.173039 35O 2dx2y2 0.048760 -0.098437 -0.267864 0.235823 0.313072 -0.209705 35O 2dxy -0.264871 -0.011788 0.222045 -0.143593 -0.113665 0.161577 35O 1f0 0.002690 0.000869 -0.005914 0.000775 0.001890 -0.000456 35O 1f+1 0.011311 -0.001839 -0.003363 -0.006247 -0.009070 0.006965 35O 1f-1 0.002936 0.001059 -0.001516 -0.002275 -0.003256 0.006549 35O 1f+2 0.003204 -0.001029 -0.000880 0.000821 0.001854 -0.003343 35O 1f-2 -0.004643 -0.003050 0.001777 0.003297 0.003566 -0.000867 35O 1f+3 0.007258 0.004080 -0.000376 -0.000887 -0.003522 0.003597 35O 1f-3 0.020701 0.003366 0.001878 -0.006041 -0.009794 0.017920 360 361 362 363 364 365 2.02989 2.04629 2.05790 2.06674 2.07284 2.07468 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000703 -0.008468 -0.010140 -0.006650 0.006949 0.002137 0Cu 2s 0.001078 0.010774 0.016205 0.009164 -0.009275 -0.002897 0Cu 3s -0.007727 -0.096512 -0.110160 -0.074858 0.078701 0.024128 0Cu 4s -0.001250 0.026629 -0.018349 -0.002013 -0.002986 -0.000355 0Cu 5s 0.045143 0.608948 0.493227 0.299923 -0.213288 -0.036126 0Cu 6s 0.015688 1.283313 0.626435 -0.240070 0.142869 0.014517 0Cu 1pz 0.003666 0.010787 -0.006627 0.019989 0.009493 -0.005237 0Cu 1px 0.001194 -0.028552 0.014306 -0.005523 0.012097 -0.000422 0Cu 1py -0.001804 0.001015 0.011300 -0.006516 0.017169 0.006698 0Cu 2pz -0.012305 -0.038557 0.020976 -0.065882 -0.034204 0.018771 0Cu 2px -0.003866 0.104119 -0.051630 0.020375 -0.044593 0.001179 0Cu 2py 0.006212 -0.002225 -0.038880 0.027973 -0.054640 -0.021797 0Cu 3pz 0.005630 0.042060 0.003079 0.017150 0.037946 -0.020576 0Cu 3px 0.000107 -0.138114 0.061350 -0.029968 0.061662 0.002441 0Cu 3py -0.004662 -0.014043 0.027056 -0.074935 -0.004631 0.003149 0Cu 1dz2 -0.007286 0.014786 0.011408 -0.017044 -0.001329 0.008987 0Cu 1dxz 0.001034 0.012108 -0.010463 0.037442 0.006244 0.007844 0Cu 1dyz 0.017676 0.006653 -0.000796 -0.007709 -0.012087 0.014826 0Cu 1dx2y2 -0.003229 -0.019929 -0.016712 0.012989 -0.030623 -0.003004 0Cu 1dxy 0.004016 -0.022103 -0.004228 0.046640 0.034360 0.023525 0Cu 2dz2 -0.018852 -0.012410 -0.012693 -0.007664 0.001530 0.022341 0Cu 2dxz -0.003452 -0.017885 -0.015948 -0.007433 0.015593 0.003218 0Cu 2dyz -0.018748 0.002293 -0.005755 0.003133 -0.010651 0.030290 0Cu 2dx2y2 -0.007725 0.030614 0.022921 0.019061 -0.018904 0.001178 0Cu 2dxy -0.009892 0.021285 0.014063 0.006532 -0.010085 0.011801 0Cu 3dz2 0.130467 0.003158 0.074519 0.096516 -0.015555 -0.195063 0Cu 3dxz 0.022688 0.068320 0.175798 -0.052735 -0.124179 -0.050696 0Cu 3dyz 0.032153 -0.095725 0.039325 0.000569 0.120500 -0.336601 0Cu 3dx2y2 0.059368 -0.123393 -0.157383 -0.172117 0.240964 -0.001424 0Cu 3dxy 0.033506 -0.062245 -0.082810 -0.206718 -0.001396 -0.170585 0Cu 4pz 0.088621 0.061900 -0.289770 0.622582 0.247024 -0.063580 0Cu 4px 0.059617 0.153971 0.210765 0.237699 -0.150739 -0.120291 0Cu 4py -0.030100 0.229943 0.259516 0.282179 0.602549 0.237041 0Cu 4dz2 0.311793 0.179654 -0.179839 -0.320743 0.198981 0.129324 0Cu 4dxz 0.003310 -0.096645 -0.432374 -0.023388 0.384482 0.013508 0Cu 4dyz 0.522227 0.461270 -0.044761 0.034046 -0.019421 -0.030551 0Cu 4dx2y2 0.172404 0.192113 0.523970 0.290802 -0.469176 -0.240779 0Cu 4dxy 0.189548 0.186246 0.201564 0.091318 0.401242 0.146519 0Cu 1f0 -0.002440 -0.001796 -0.004239 -0.000105 -0.004852 -0.002664 0Cu 1f+1 0.003894 -0.000054 0.001655 -0.001597 -0.000435 0.000697 0Cu 1f-1 -0.003835 -0.001037 0.000801 -0.008765 -0.006533 -0.002780 0Cu 1f+2 -0.001192 0.002469 -0.000713 0.004629 -0.001756 -0.001943 0Cu 1f-2 0.007446 -0.001579 -0.000490 -0.003698 -0.005674 0.000497 0Cu 1f+3 -0.001452 0.002271 0.004880 -0.001595 0.002984 0.001034 0Cu 1f-3 -0.004506 0.001658 0.001421 -0.000418 -0.000910 -0.001749 1Cu 1s -0.000407 0.009235 -0.009456 -0.006997 0.007267 0.002190 1Cu 2s 0.000643 -0.011877 0.014951 0.009411 -0.009442 -0.002883 1Cu 3s -0.004445 0.105077 -0.103027 -0.079159 0.082755 0.024877 1Cu 4s -0.001557 -0.025783 -0.016605 0.000008 -0.005472 -0.001325 1Cu 5s 0.026133 -0.656697 0.424433 0.322763 -0.231548 -0.036084 1Cu 6s -0.000849 -1.314010 0.524312 -0.214277 0.118278 0.005098 1Cu 1pz -0.000038 0.010201 0.007682 -0.019728 -0.008982 0.006308 1Cu 1px -0.000817 -0.027562 -0.016818 0.006137 -0.011938 0.000952 1Cu 1py 0.001072 0.002267 -0.011220 0.006647 -0.018504 -0.006844 1Cu 2pz -0.001359 -0.036872 -0.024919 0.065109 0.032290 -0.022754 1Cu 2px 0.002371 0.100550 0.060855 -0.022597 0.043940 -0.003147 1Cu 2py -0.003648 -0.006622 0.038739 -0.028246 0.059822 0.022479 1Cu 3pz 0.016755 0.043987 0.002758 -0.017048 -0.034266 0.026242 1Cu 3px 0.003062 -0.133407 -0.073949 0.033032 -0.060205 0.000226 1Cu 3py 0.002186 -0.010346 -0.028057 0.073244 -0.004068 -0.005176 1Cu 1dz2 -0.007755 -0.016122 0.010854 -0.018146 -0.000940 0.009606 1Cu 1dxz 0.000698 -0.009659 -0.011664 0.036594 0.006337 0.007969 1Cu 1dyz 0.017946 -0.006979 -0.001691 -0.007746 -0.012091 0.014351 1Cu 1dx2y2 -0.002042 0.021710 -0.014447 0.013468 -0.031906 -0.002454 1Cu 1dxy 0.004251 0.021461 -0.002375 0.047653 0.033892 0.023840 1Cu 2dz2 -0.018574 0.013502 -0.011268 -0.008734 0.001925 0.021431 1Cu 2dxz -0.001125 0.018814 -0.013655 -0.008163 0.016288 0.003345 1Cu 2dyz -0.016507 -0.001685 -0.004974 0.001551 -0.008883 0.027870 1Cu 2dx2y2 -0.008039 -0.031519 0.019963 0.019841 -0.018380 0.000969 1Cu 2dxy -0.009360 -0.022217 0.012638 0.004801 -0.010395 0.010476 1Cu 3dz2 0.129551 -0.006682 0.067376 0.114946 -0.023665 -0.191276 1Cu 3dxz 0.006051 -0.087159 0.168142 -0.047380 -0.130758 -0.053359 1Cu 3dyz 0.007918 0.096855 0.037551 0.023590 0.101478 -0.318903 1Cu 3dx2y2 0.054225 0.130661 -0.148035 -0.180111 0.245566 -0.001810 1Cu 3dxy 0.025778 0.072260 -0.082947 -0.199381 -0.003157 -0.164629 1Cu 4pz -0.140115 0.026174 0.281435 -0.621136 -0.268985 0.061165 1Cu 4px -0.068487 0.158520 -0.197139 -0.248794 0.147602 0.122314 1Cu 4py 0.028361 0.255639 -0.249900 -0.254295 -0.590988 -0.230746 1Cu 4dz2 0.358802 -0.182367 -0.172677 -0.370959 0.249324 0.099030 1Cu 4dxz -0.053871 0.120649 -0.439366 -0.015074 0.365931 0.022815 1Cu 4dyz 0.563464 -0.478703 -0.021359 -0.108605 0.100223 -0.164656 1Cu 4dx2y2 0.162782 -0.226494 0.528078 0.259011 -0.455440 -0.279417 1Cu 4dxy 0.183674 -0.208117 0.215334 0.031850 0.458209 0.098228 1Cu 1f0 0.002488 -0.002286 0.004098 0.000158 0.004853 0.002718 1Cu 1f+1 -0.003689 0.000093 -0.001455 0.001410 0.000644 -0.000786 1Cu 1f-1 0.004459 -0.000946 -0.000899 0.009015 0.006597 0.002881 1Cu 1f+2 0.000943 0.002247 0.000871 -0.004622 0.001635 0.001932 1Cu 1f-2 -0.007283 -0.001629 0.000569 0.003355 0.005925 -0.000958 1Cu 1f+3 0.001704 0.002754 -0.004687 0.001745 -0.002881 -0.000953 1Cu 1f-3 0.004476 0.001720 -0.001299 0.000375 0.000689 0.001944 2C 1s -0.012098 -0.001567 0.005969 0.004173 -0.001698 -0.014421 2C 2s -0.045422 -0.004693 0.019908 0.014613 -0.005478 -0.051914 2C 3s 0.585282 -0.023434 -0.056299 -0.135022 0.066703 0.412996 2C 4s -1.706418 0.310637 -0.401291 0.316448 -0.253198 -0.447808 2C 5s -5.393152 0.256856 -1.197822 -0.201906 0.920144 -1.868568 2C 1pz 0.228821 0.075535 -0.124745 -0.105387 -0.024622 0.149676 2C 1px 0.101047 -0.122617 0.013942 0.099341 0.189200 0.052122 2C 1py -0.004628 -0.014165 -0.044675 0.033927 0.021419 0.213998 2C 2pz -1.146997 0.074523 -0.076031 0.249914 -0.070907 -0.124838 2C 2px -0.394500 0.136104 -0.203991 0.000906 -0.329481 -0.032781 2C 2py -0.193428 0.090461 -0.100599 0.028848 -0.089142 -0.492180 2C 3pz -1.455894 0.135986 -0.390998 -0.101213 0.181079 -0.522947 2C 3px -0.287827 -0.019164 -0.004809 0.100390 0.232061 -0.126541 2C 3py -0.896978 0.088757 -0.327368 0.052296 0.108995 -0.029447 2C 1dz2 0.033812 -0.023916 0.045029 0.036923 -0.004563 -0.044547 2C 1dxz 0.028053 0.017177 0.029328 -0.024264 -0.018868 -0.031222 2C 1dyz -0.002500 -0.015278 0.040686 0.026976 -0.020935 -0.042985 2C 1dx2y2 -0.021816 -0.000107 -0.017737 0.006631 0.001129 0.004308 2C 1dxy -0.017876 0.016308 0.023644 -0.032311 -0.012340 -0.005511 2C 2dz2 -0.427758 0.109753 -0.167852 -0.048011 -0.021869 0.222075 2C 2dxz -0.225821 -0.044447 -0.162568 0.143388 -0.044993 0.111378 2C 2dyz -0.236467 0.071328 -0.227335 -0.026642 0.076863 0.024618 2C 2dx2y2 0.015400 -0.055160 0.031063 0.022453 0.055878 0.092141 2C 2dxy -0.055716 0.046394 -0.140166 0.034313 -0.082445 0.016034 2C 1f0 0.014987 0.007288 -0.021558 0.018134 -0.002597 0.012695 2C 1f+1 -0.023423 -0.005841 0.020493 -0.003222 -0.007178 0.003818 2C 1f-1 0.052463 0.021906 -0.025354 -0.018732 -0.011398 0.058708 2C 1f+2 0.020175 -0.003918 0.026238 -0.013911 0.004549 -0.027819 2C 1f-2 0.031681 0.000720 -0.058361 -0.018351 0.027937 0.079233 2C 1f+3 0.005807 -0.022619 0.045825 0.042425 -0.013870 -0.079306 2C 1f-3 -0.031791 0.013245 -0.058503 -0.020206 0.008747 0.079452 3C 1s 0.011651 0.001010 0.006559 0.004231 -0.007738 0.011443 3C 2s 0.043695 0.003039 0.021680 0.014771 -0.027099 0.041493 3C 3s -0.550023 0.012862 -0.067915 -0.094480 0.212828 -0.332754 3C 4s 1.594609 -0.193080 -0.399745 0.051840 -0.271739 0.337006 3C 5s 5.392684 -0.465437 -1.087165 -0.880471 0.437020 2.287768 3C 1pz 0.016206 -0.009653 -0.013723 -0.092720 0.087556 -0.145672 3C 1px 0.038723 -0.144441 -0.110002 0.090010 -0.000953 -0.149906 3C 1py 0.250333 -0.027328 0.106584 0.058473 -0.114125 0.099033 3C 2pz 0.136179 0.022982 -0.122945 0.265149 -0.145139 0.357452 3C 2px 0.057800 0.204650 0.053674 -0.239825 -0.220324 0.238096 3C 2py -1.178147 0.191081 0.139301 -0.024736 0.107981 -0.040872 3C 3pz 0.794774 -0.086603 -0.250985 -0.196380 0.113346 0.111332 3C 3px 0.559853 -0.145312 -0.246475 0.026244 0.069277 0.077390 3C 3py -1.401301 0.103174 0.327780 0.246363 -0.103212 -0.651973 3C 1dz2 -0.005887 -0.014470 -0.027260 -0.025062 -0.010220 -0.015805 3C 1dxz -0.015547 0.017182 0.026002 0.025578 0.020998 0.010710 3C 1dyz -0.008672 0.002532 -0.033970 -0.015777 0.050638 -0.016847 3C 1dx2y2 0.041793 -0.004302 -0.028565 -0.030251 0.065285 -0.024980 3C 1dxy 0.015851 -0.021403 -0.045312 -0.020860 -0.001026 -0.019759 3C 2dz2 -0.190217 0.013459 0.088083 0.186239 -0.020753 0.108770 3C 2dxz 0.024438 0.051819 -0.050514 -0.097774 -0.095154 0.079408 3C 2dyz -0.179313 0.022997 0.218557 0.007820 -0.159159 -0.033832 3C 2dx2y2 -0.408351 0.117011 0.152293 0.035899 -0.197746 0.163008 3C 2dxy -0.172699 0.048679 0.168351 0.131692 0.105750 0.047122 3C 1f0 0.050287 -0.004191 0.008206 -0.006743 0.028659 0.008866 3C 1f+1 0.019881 -0.027318 -0.067237 -0.073807 0.060906 -0.068993 3C 1f-1 -0.019957 -0.003940 -0.024413 -0.010656 0.012140 -0.024279 3C 1f+2 0.042945 0.005944 0.061451 0.035368 -0.052795 0.064485 3C 1f-2 -0.006350 0.018773 0.010966 0.003003 0.006123 0.027671 3C 1f+3 0.000737 -0.004772 -0.025669 -0.000665 0.060640 -0.045584 3C 1f-3 -0.013792 -0.000932 -0.020583 -0.002459 0.025615 -0.008672 4C 1s 0.012788 -0.002362 0.004039 -0.006270 0.007342 -0.000069 4C 2s 0.040961 -0.007499 0.012389 -0.022155 0.025663 0.001438 4C 3s -0.908752 0.172327 -0.035067 0.048609 -0.032876 -0.390880 4C 4s 3.614831 -0.763829 -0.299068 0.716202 -0.903168 2.049066 4C 5s 0.128783 -0.333057 0.661399 1.028165 -0.939887 -1.222329 4C 1pz -0.197746 -0.058187 0.062084 0.063064 0.014745 -0.106540 4C 1px -0.046686 0.110559 0.023577 -0.086592 -0.064527 -0.072130 4C 1py -0.107561 0.013545 0.025170 -0.029011 -0.000522 -0.149071 4C 2pz 0.316826 0.935496 -0.575907 -0.364234 -0.893129 0.734414 4C 2px 0.057663 -2.612180 -0.393402 1.883955 1.530488 0.480655 4C 2py 0.330966 -0.509755 -0.391260 0.644356 0.011514 0.786898 4C 3pz -5.796928 0.330112 -0.194059 0.485740 0.217217 -3.478100 4C 3px -1.125385 -0.842727 -0.032628 0.279827 0.453633 -0.623770 4C 3py -3.904994 -0.154010 -0.083809 0.356379 0.352432 -2.469447 4C 1dz2 0.028751 -0.020522 0.033515 0.017525 0.000606 -0.037696 4C 1dxz 0.022401 0.016907 0.012798 0.000499 -0.038084 -0.013340 4C 1dyz 0.002362 -0.010474 0.042250 0.028758 -0.026013 -0.036215 4C 1dx2y2 0.001823 0.001190 -0.016043 -0.012646 0.008664 0.002366 4C 1dxy 0.000113 0.016430 0.016650 -0.015788 -0.008142 0.003211 4C 2dz2 -0.140329 0.417739 0.250274 -0.486439 -0.111051 -0.046158 4C 2dxz -0.110763 -0.805758 -0.135016 0.578873 0.470429 0.013725 4C 2dyz 0.469801 -0.079247 0.233456 -0.052768 -0.033937 -0.227801 4C 2dx2y2 -0.197267 0.013142 -0.199261 0.203687 -0.291546 0.341987 4C 2dxy 0.092128 -0.782276 -0.120745 0.720679 0.320137 0.196370 4C 1f0 -0.015555 -0.013747 0.012611 0.011568 0.005880 -0.016379 4C 1f+1 -0.041663 0.015242 0.013213 -0.010507 0.020846 -0.034902 4C 1f-1 -0.081527 0.017727 0.001150 -0.014797 0.006755 -0.037968 4C 1f+2 0.068799 0.027958 0.012777 -0.011525 -0.044737 0.039709 4C 1f-2 -0.032471 -0.008661 -0.009163 0.012969 0.003804 -0.004682 4C 1f+3 0.000769 0.044931 0.003860 -0.043639 -0.041477 -0.019205 4C 1f-3 -0.041989 0.047693 0.000472 -0.040130 -0.023862 -0.009698 5C 1s -0.011883 0.004311 0.002131 -0.002256 0.002025 0.003109 5C 2s -0.037634 0.013090 0.006278 -0.009567 0.009209 0.009638 5C 3s 0.774555 -0.101014 -0.010388 -0.053052 -0.100920 0.342308 5C 4s -2.960396 0.127474 -0.189621 0.819001 0.078565 -2.267109 5C 5s -0.009646 0.240987 0.789115 1.068159 -1.217773 0.539731 5C 1pz 0.073572 0.021795 0.016508 -0.012040 -0.076134 0.117818 5C 1px 0.056106 -0.011691 0.053886 0.031161 0.125774 0.074708 5C 1py -0.187315 0.007124 -0.081162 -0.003424 0.074927 -0.093350 5C 2pz -0.214694 0.199876 -0.037636 0.038036 0.708185 -0.444124 5C 2px 0.063776 -1.135484 -0.982907 0.313026 -1.870834 -1.188753 5C 2py 0.277293 -0.099322 0.505572 -0.029564 -0.520249 0.678960 5C 3pz 3.437701 0.015319 0.043951 -0.100385 -0.435415 2.186244 5C 3px 2.243282 -0.549761 -0.101949 0.239448 -0.528738 1.109859 5C 3py -5.719016 0.156675 0.023871 0.058183 0.784864 -3.322341 5C 1dz2 0.014284 -0.010118 -0.011536 -0.006762 -0.004143 -0.021789 5C 1dxz -0.001745 0.021703 0.019277 0.016922 0.000966 0.011154 5C 1dyz -0.001354 -0.000541 -0.035362 -0.031567 0.036641 -0.005112 5C 1dx2y2 0.030983 0.006261 -0.025059 -0.040237 0.039456 -0.007284 5C 1dxy 0.014131 -0.024926 -0.032930 0.003282 0.030027 -0.022901 5C 2dz2 -0.195779 0.239730 0.144182 0.011721 0.292581 0.361957 5C 2dxz -0.210437 -0.196604 -0.068637 0.022592 -0.439050 0.151089 5C 2dyz 0.380122 -0.195801 -0.331304 -0.219336 -0.284681 -0.170320 5C 2dx2y2 -0.046147 -0.227463 -0.338547 0.107360 -0.574371 -0.338834 5C 2dxy 0.133871 0.159930 0.075419 0.187252 0.833866 0.040950 5C 1f0 -0.023042 -0.024357 -0.016935 0.017548 -0.016964 -0.030863 5C 1f+1 0.028796 0.017001 0.008631 -0.035188 0.028757 0.017956 5C 1f-1 -0.005056 -0.005810 0.013029 0.007283 -0.005305 -0.025052 5C 1f+2 -0.059845 0.022567 0.013891 0.004518 0.010790 -0.011689 5C 1f-2 -0.058476 0.019568 0.012055 0.010080 0.027928 -0.024895 5C 1f+3 0.054594 0.015686 0.012480 -0.007958 0.025880 0.056401 5C 1f-3 -0.033405 0.002427 -0.003006 0.001161 0.021385 -0.034952 6C 1s -0.012093 -0.004442 0.002192 -0.002823 0.002019 0.003172 6C 2s -0.039063 -0.013570 0.006540 -0.011597 0.008843 0.009732 6C 3s 0.853032 0.108943 -0.014562 -0.019097 -0.070990 0.355499 6C 4s -3.331652 -0.154286 -0.183988 0.711614 -0.079545 -2.356328 6C 5s -0.057586 -0.317224 0.769878 1.060707 -1.221671 0.543963 6C 1pz -0.097550 0.022370 -0.014861 0.012868 0.066874 -0.117217 6C 1px -0.054374 -0.007834 -0.050124 -0.052920 -0.110982 -0.086930 6C 1py 0.190499 -0.002532 0.077731 0.003731 -0.074055 0.089970 6C 2pz 0.356706 0.210152 0.076629 -0.104527 -0.612092 0.418810 6C 2px -0.126905 -1.221327 0.830362 -0.047922 1.675070 1.352168 6C 2py -0.301622 -0.071333 -0.528020 0.087416 0.470836 -0.667562 6C 3pz -3.470501 0.107729 -0.016814 0.051992 0.451164 -2.202836 6C 3px -2.298035 -0.496530 0.029952 -0.165430 0.461611 -1.050982 6C 3py 5.756115 0.005353 -0.047383 -0.010177 -0.799198 3.319383 6C 1dz2 0.017103 0.010801 -0.010745 -0.006353 -0.003345 -0.022364 6C 1dxz 0.003105 -0.022959 0.017709 0.017798 0.002009 0.011939 6C 1dyz -0.006277 0.003450 -0.035680 -0.031427 0.034016 -0.006105 6C 1dx2y2 0.027268 -0.005873 -0.025683 -0.040406 0.036861 -0.007883 6C 1dxy 0.010355 0.027124 -0.030644 0.001331 0.029161 -0.023518 6C 2dz2 -0.187994 -0.238792 0.127797 0.041776 0.282811 0.394650 6C 2dxz -0.166273 0.221677 -0.039011 -0.022635 -0.387533 0.130995 6C 2dyz 0.447286 0.228528 -0.314097 -0.241692 -0.237224 -0.197224 6C 2dx2y2 -0.049753 0.258378 -0.305536 0.044798 -0.532981 -0.382383 6C 2dxy 0.094294 -0.172985 0.049084 0.277210 0.766185 0.091191 6C 1f0 0.024787 -0.026641 0.013510 -0.013440 0.014584 0.032467 6C 1f+1 -0.029093 0.018803 -0.006688 0.031994 -0.027426 -0.019853 6C 1f-1 0.014382 -0.004212 -0.014401 -0.003975 0.006862 0.025503 6C 1f+2 0.061618 0.022722 -0.012357 -0.005944 -0.008144 0.010533 6C 1f-2 0.067313 0.021063 -0.010405 -0.010234 -0.024013 0.024248 6C 1f+3 -0.057887 0.016989 -0.010311 0.003258 -0.024551 -0.058640 6C 1f-3 0.036854 0.002771 0.003069 -0.001924 -0.019225 0.034464 7C 1s 0.011253 0.001597 0.004332 -0.007048 0.006879 0.000167 7C 2s 0.035534 0.005009 0.013167 -0.024596 0.024095 0.002036 7C 3s -0.774455 -0.139985 -0.033203 0.066142 0.001578 -0.387109 7C 4s 3.036557 0.681424 -0.331929 0.712710 -1.038988 2.006032 7C 5s 0.052454 0.342736 0.678145 1.061707 -0.937642 -1.185166 7C 1pz 0.179857 -0.061134 -0.062611 -0.077515 -0.018665 0.102468 7C 1px 0.037696 0.110568 -0.025359 0.098258 0.054126 0.086442 7C 1py 0.086703 0.011237 -0.026744 0.029417 -0.001793 0.152992 7C 2pz -0.243827 0.915729 0.618622 0.430550 0.886405 -0.656021 7C 2px -0.054685 -2.641115 0.303103 -2.038823 -1.415857 -0.650339 7C 2py -0.228430 -0.530026 0.384661 -0.683353 0.016021 -0.816414 7C 3pz 5.655120 0.206165 0.218609 -0.514922 -0.238864 3.512076 7C 3px 1.099931 -0.858751 -0.006742 -0.341014 -0.419232 0.582874 7C 3py 3.816040 -0.233743 0.081403 -0.388763 -0.341186 2.467960 7C 1dz2 0.033017 0.017773 0.035227 0.017815 0.001985 -0.035833 7C 1dxz 0.022860 -0.017360 0.012210 0.001471 -0.037887 -0.012274 7C 1dyz 0.006164 0.008172 0.044091 0.028601 -0.026004 -0.034585 7C 1dx2y2 0.000855 -0.000878 -0.016415 -0.012875 0.008230 0.001903 7C 1dxy -0.000588 -0.017978 0.014569 -0.015091 -0.008370 0.002605 7C 2dz2 -0.080202 -0.436529 0.245225 -0.504665 -0.077716 -0.099462 7C 2dxz -0.082129 0.829713 -0.113841 0.638916 0.445341 0.081039 7C 2dyz 0.424073 0.055345 0.227506 -0.050747 -0.046241 -0.225266 7C 2dx2y2 -0.222847 -0.003301 -0.214536 0.214276 -0.300842 0.321250 7C 2dxy 0.055881 0.790654 -0.097987 0.764287 0.282679 0.256319 7C 1f0 0.015820 -0.013318 -0.012652 -0.012703 -0.006079 0.015055 7C 1f+1 0.036365 0.015215 -0.013423 0.010622 -0.022633 0.034795 7C 1f-1 0.072757 0.015458 -0.001485 0.013810 -0.009280 0.038450 7C 1f+2 -0.056127 0.030864 -0.010487 0.012585 0.046290 -0.037836 7C 1f-2 0.032469 -0.010149 0.009063 -0.014041 -0.003814 0.004796 7C 1f+3 -0.004339 0.044851 -0.001589 0.044194 0.040353 0.022758 7C 1f-3 0.038851 0.047109 0.000653 0.042014 0.022234 0.011643 8C 1s 0.012454 -0.001728 0.006311 0.004486 -0.007526 0.011598 8C 2s 0.046528 -0.005422 0.020861 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-0.023274 0.134746 33O 1f0 0.002718 -0.009101 -0.004288 -0.007701 -0.008702 0.001812 33O 1f+1 0.009960 -0.006060 0.001212 -0.007210 -0.006492 0.000554 33O 1f-1 0.000746 0.002803 -0.001046 0.001393 0.002191 0.001286 33O 1f+2 -0.009815 0.013455 0.001203 0.013202 0.008684 -0.008670 33O 1f-2 0.005826 0.000469 0.001169 -0.001245 -0.003521 0.001079 33O 1f+3 -0.006019 0.008630 0.002385 0.008860 0.004596 -0.002063 33O 1f-3 0.000764 0.001582 0.000576 0.002115 0.000377 -0.000607 34O 1s 0.002177 0.005533 -0.005366 -0.001397 -0.001870 -0.007309 34O 2s 0.008711 0.013127 -0.012710 -0.003123 -0.002319 -0.016804 34O 3s -0.099768 0.011746 -0.011655 -0.003679 -0.070135 -0.047890 34O 4s 0.411439 -0.415098 0.447422 0.197799 0.510465 0.806804 34O 5s -1.437017 -0.855367 0.168495 -0.823491 1.908675 -0.252672 34O 1pz 0.007601 0.018791 0.003000 0.052501 -0.015647 0.036942 34O 1px -0.037511 -0.064870 0.020898 -0.017528 0.044462 0.048395 34O 1py 0.007574 0.021721 -0.015826 0.025376 0.045780 -0.064725 34O 2pz -0.047771 0.026310 -0.032678 -0.076362 -0.040009 -0.053140 34O 2px 0.184091 -0.202584 0.194062 0.040217 0.432291 0.394785 34O 2py -0.002861 -0.001259 0.000601 -0.005803 -0.114928 -0.034216 34O 3pz 0.147946 -0.099084 0.212270 0.277391 -0.231283 0.428538 34O 3px -0.270164 -0.651842 0.531000 -0.348899 0.847569 0.949594 34O 3py -0.533235 0.480258 -0.441812 0.204503 0.151253 -0.767698 34O 1dz2 0.000335 -0.000809 0.002168 -0.003316 -0.000446 -0.000509 34O 1dxz 0.001345 0.004014 -0.002146 0.001399 0.001220 -0.001717 34O 1dyz -0.001088 -0.004367 0.005655 0.001773 -0.000718 0.002759 34O 1dx2y2 -0.000096 -0.004179 0.001349 -0.005964 -0.003808 0.000268 34O 1dxy -0.005645 -0.004278 0.004857 0.000052 -0.001352 0.002849 34O 2dz2 0.110911 0.124469 -0.023696 -0.036978 -0.120199 -0.235348 34O 2dxz -0.153862 0.122405 -0.001397 0.087466 -0.065898 -0.017338 34O 2dyz -0.055892 -0.207658 0.254504 0.111675 0.046894 0.188235 34O 2dx2y2 0.021068 -0.257825 0.205343 -0.132374 0.187811 0.319534 34O 2dxy -0.143751 0.055591 0.027185 0.188193 -0.043075 -0.075444 34O 1f0 0.003444 -0.000625 0.002782 0.000511 0.001393 0.003485 34O 1f+1 -0.011076 0.001922 -0.004651 -0.003732 -0.008447 -0.010969 34O 1f-1 0.002252 0.000931 -0.001477 0.004923 0.004262 0.005051 34O 1f+2 0.001799 0.005498 -0.002830 -0.001501 -0.003514 -0.002441 34O 1f-2 0.000187 -0.000939 -0.000717 0.000441 -0.001740 -0.001848 34O 1f+3 -0.008182 0.007886 -0.008355 0.000434 -0.005235 -0.014801 34O 1f-3 0.008238 -0.000191 0.000571 -0.002074 0.006559 0.006554 35O 1s -0.001076 0.002899 -0.004848 0.006527 0.003043 0.007393 35O 2s -0.006259 0.003397 -0.012261 0.014059 0.006207 0.016877 35O 3s 0.103101 0.105814 0.007765 0.063894 0.030347 0.044014 35O 4s -0.499307 -0.689723 0.319352 -0.790017 -0.374650 -0.835407 35O 5s 1.481170 -2.416580 0.082591 -1.871526 -0.281083 1.181105 35O 1pz -0.005334 0.009478 -0.013443 0.006708 -0.030934 -0.073272 35O 1px 0.025289 -0.073486 0.004260 -0.084229 -0.005725 -0.001227 35O 1py 0.006300 -0.002560 0.031157 -0.026932 0.016758 -0.031165 35O 2pz 0.008489 -0.040623 -0.006288 -0.042820 0.071483 0.044351 35O 2px -0.209682 -0.508197 0.134800 -0.499881 -0.154830 -0.329146 35O 2py -0.060292 -0.236930 0.012138 -0.219996 -0.069690 -0.131871 35O 3pz -0.583904 -0.115124 0.238221 -0.138570 -0.423299 -0.736243 35O 3px 0.243221 -1.476406 0.313894 -1.150358 -0.377919 -0.185078 35O 3py -0.024065 -0.546611 0.451205 -0.500501 -0.123500 -0.514285 35O 1dz2 0.002104 -0.000229 0.001809 -0.000340 0.007665 0.000406 35O 1dxz -0.003742 0.002299 -0.000183 -0.001537 0.003494 0.000028 35O 1dyz -0.001734 0.002310 -0.004806 0.001259 0.005699 0.002238 35O 1dx2y2 0.000310 0.000882 -0.000650 0.000867 -0.000767 0.001118 35O 1dxy -0.000997 0.003784 -0.001899 0.002482 0.002717 0.001452 35O 2dz2 0.135748 0.246165 -0.110026 0.260281 0.192827 0.144762 35O 2dxz -0.081121 -0.063467 0.011363 -0.137525 -0.050573 -0.080203 35O 2dyz -0.083638 0.067447 -0.214061 0.126378 0.150330 0.196591 35O 2dx2y2 -0.103340 -0.325513 0.027540 -0.303834 -0.062002 -0.091203 35O 2dxy 0.104903 -0.191993 0.108523 -0.208901 0.069958 -0.121833 35O 1f0 0.005530 0.000633 0.003229 0.001444 0.001278 0.002044 35O 1f+1 0.004784 0.011904 -0.001673 0.008164 0.009737 0.010543 35O 1f-1 0.004904 0.002975 -0.001483 0.003501 0.003144 0.006952 35O 1f+2 -0.003367 0.000621 -0.001008 0.000090 0.003703 0.001541 35O 1f-2 -0.004363 -0.002879 -0.002171 -0.006202 0.002999 -0.005646 35O 1f+3 0.003321 0.006440 -0.003929 0.004772 0.003013 0.004139 35O 1f-3 0.013841 0.014538 -0.004284 0.013332 0.005068 0.015583 366 367 368 369 370 371 2.08408 2.08428 2.09897 2.10296 2.12468 2.12825 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.001657 -0.002527 0.001816 0.000607 -0.000142 -0.000703 0Cu 2s -0.002704 0.001951 -0.003131 -0.000624 0.000357 0.003410 0Cu 3s 0.017964 -0.031075 0.019389 0.007162 -0.001324 -0.003901 0Cu 4s 0.006740 0.015827 0.008009 -0.004050 -0.002135 -0.035825 0Cu 5s -0.172535 0.002188 -0.191161 -0.072480 0.017416 0.331911 0Cu 6s -0.002223 -0.415868 -0.124928 -0.323491 0.050033 -0.171992 0Cu 1pz -0.020351 -0.008214 0.012204 -0.005415 -0.011387 -0.007188 0Cu 1px 0.001788 -0.027908 0.003289 -0.004887 0.001826 0.001248 0Cu 1py 0.002240 0.005392 0.010280 0.015365 0.008114 -0.013882 0Cu 2pz 0.075543 0.025670 -0.044517 0.020424 0.047780 0.025793 0Cu 2px -0.005278 0.097861 -0.011541 0.018594 -0.004200 -0.005465 0Cu 2py -0.008072 -0.015638 -0.038540 -0.058919 -0.028958 0.049881 0Cu 3pz -0.110398 0.006348 0.055607 -0.032166 -0.117997 -0.024684 0Cu 3px -0.003945 -0.088844 0.010919 -0.030502 -0.017090 0.014631 0Cu 3py 0.009191 -0.020383 0.060142 0.108324 0.029094 -0.053248 0Cu 1dz2 0.012161 0.008257 0.017224 -0.000831 -0.038270 0.019033 0Cu 1dxz 0.017509 -0.021324 0.012914 -0.003552 0.054048 0.004690 0Cu 1dyz 0.012223 -0.027906 -0.007603 -0.001001 -0.001348 0.010452 0Cu 1dx2y2 0.005798 -0.010995 -0.000013 -0.009243 0.011540 0.049453 0Cu 1dxy -0.017551 0.044246 0.002085 0.024366 -0.001813 0.038760 0Cu 2dz2 0.019259 -0.004443 0.018816 -0.001969 0.006385 0.015941 0Cu 2dxz 0.005001 -0.006890 0.003685 0.004007 -0.008176 -0.015363 0Cu 2dyz 0.035838 0.001238 0.042404 0.000289 0.007245 0.057104 0Cu 2dx2y2 -0.005261 0.003479 -0.001043 0.003215 -0.005897 0.014772 0Cu 2dxy 0.014310 0.002504 0.008183 -0.012674 0.004236 0.018665 0Cu 3dz2 -0.200042 0.009654 -0.286404 0.040316 0.103802 -0.196371 0Cu 3dxz -0.099517 0.074892 -0.052131 -0.002369 -0.158958 0.095347 0Cu 3dyz -0.394751 0.076469 -0.495230 0.062785 -0.039764 -0.473634 0Cu 3dx2y2 -0.011442 0.011338 -0.021101 0.011611 -0.016590 -0.298302 0Cu 3dxy -0.068917 -0.167103 -0.155899 0.028502 -0.023780 -0.300247 0Cu 4pz 0.019246 -0.361210 0.087628 0.135630 0.393181 -0.146960 0Cu 4px -0.002033 -0.273276 0.028911 0.077815 0.151681 -0.019259 0Cu 4py 0.061105 0.546468 -0.137611 -0.322149 0.156851 -0.175952 0Cu 4dz2 0.310143 0.279908 0.946160 -0.393287 -0.215827 -0.453380 0Cu 4dxz -0.282795 -0.511973 -0.080367 0.326721 0.109690 0.515989 0Cu 4dyz 0.342111 0.063610 2.909938 -1.245349 -0.540168 -1.398262 0Cu 4dx2y2 0.064485 -0.065583 0.602897 -0.474993 0.006951 -0.562462 0Cu 4dxy 0.306837 0.164587 1.306796 0.099488 -0.209783 -0.627131 0Cu 1f0 0.003123 -0.002613 0.002425 0.001443 0.000967 0.001338 0Cu 1f+1 -0.001823 -0.000872 -0.002625 -0.000219 -0.003389 -0.001081 0Cu 1f-1 0.000630 0.001040 0.004824 0.005566 -0.004120 0.003444 0Cu 1f+2 0.005301 -0.006842 0.000340 0.000087 0.007819 -0.000147 0Cu 1f-2 -0.002141 -0.004317 -0.006155 0.006751 -0.001597 -0.002058 0Cu 1f+3 -0.000762 0.002135 0.000433 -0.002267 -0.002277 0.000920 0Cu 1f-3 0.001325 -0.002654 0.004839 0.000358 0.001325 0.001945 1Cu 1s -0.000158 -0.002841 -0.001717 -0.000729 -0.000036 -0.000047 1Cu 2s 0.001373 0.002550 0.003012 0.000749 0.000247 -0.002482 1Cu 3s 0.000164 -0.034347 -0.018241 -0.008622 -0.000069 -0.004717 1Cu 4s -0.014407 0.012823 -0.008767 0.004430 -0.002604 0.037347 1Cu 5s 0.168051 0.063144 0.221205 0.069582 0.015287 -0.326628 1Cu 6s 0.211171 -0.387815 0.122894 0.315835 0.038465 0.137619 1Cu 1pz -0.022171 -0.000819 0.012930 -0.005274 0.011871 -0.007458 1Cu 1px -0.012728 0.026057 0.002029 -0.004636 -0.001127 0.001084 1Cu 1py 0.004237 -0.004932 0.009988 0.015112 -0.008699 -0.013734 1Cu 2pz 0.080520 0.007381 -0.046986 0.020039 -0.049541 0.027058 1Cu 2px 0.045871 -0.091124 -0.006940 0.017824 0.001619 -0.004825 1Cu 2py -0.013829 0.014593 -0.037570 -0.058464 0.031285 0.049523 1Cu 3pz -0.100672 -0.050949 0.056810 -0.032670 0.120207 -0.028662 1Cu 3px -0.052546 0.080115 0.004872 -0.030793 0.020685 0.013332 1Cu 3py 0.000688 0.015892 0.059600 0.112207 -0.033721 -0.054134 1Cu 1dz2 -0.013142 0.002197 -0.016296 0.000681 -0.040632 -0.016488 1Cu 1dxz -0.007286 -0.026776 -0.014548 0.003836 0.052930 -0.005655 1Cu 1dyz 0.001708 -0.029636 0.006722 0.000282 -0.002040 -0.010417 1Cu 1dx2y2 -0.001739 -0.012786 -0.001694 0.008260 0.010216 -0.049276 1Cu 1dxy -0.004601 0.047458 -0.002814 -0.021580 -0.001738 -0.038386 1Cu 2dz2 -0.014764 -0.011793 -0.019710 0.002138 0.006595 -0.016707 1Cu 2dxz -0.000770 -0.007462 -0.002904 -0.004335 -0.008963 0.014410 1Cu 2dyz -0.031867 -0.013598 -0.044839 0.000381 0.005219 -0.056629 1Cu 2dx2y2 0.002666 0.004825 -0.000070 -0.003250 -0.006354 -0.012250 1Cu 2dxy -0.013835 -0.005042 -0.009266 0.013411 0.002927 -0.017331 1Cu 3dz2 0.169408 0.095690 0.293914 -0.040021 0.118789 0.200246 1Cu 3dxz 0.055480 0.108428 0.055331 0.002553 -0.154805 -0.084326 1Cu 3dyz 0.313816 0.243901 0.521610 -0.063666 -0.013906 0.490873 1Cu 3dx2y2 0.011807 0.021491 0.033037 -0.009157 -0.009429 0.286667 1Cu 3dxy 0.139921 -0.114890 0.167661 -0.040894 -0.012378 0.300358 1Cu 4pz -0.125240 0.333896 0.097032 0.143220 -0.391785 -0.124146 1Cu 4px -0.115160 0.244097 0.041051 0.084986 -0.155138 -0.030616 1Cu 4py 0.297864 -0.456389 -0.148120 -0.370691 -0.140825 -0.165060 1Cu 4dz2 -0.365910 0.069072 -0.934120 0.395530 -0.197078 0.430571 1Cu 4dxz 0.470577 -0.319150 0.090462 -0.340320 0.109289 -0.541515 1Cu 4dyz -0.307312 -0.191412 -2.888704 1.229297 -0.498449 1.398796 1Cu 4dx2y2 -0.060626 -0.089781 -0.626411 0.477675 0.005491 0.600452 1Cu 4dxy -0.329620 -0.011315 -1.302872 -0.095692 -0.183408 0.631115 1Cu 1f0 0.001989 0.004016 0.002756 0.001800 -0.001001 0.001546 1Cu 1f+1 -0.002242 -0.000013 -0.003017 -0.000143 0.003311 -0.001401 1Cu 1f-1 0.001178 -0.000842 0.004807 0.005935 0.004170 0.003597 1Cu 1f+2 0.001859 0.008889 0.000599 0.000283 -0.007876 0.000169 1Cu 1f-2 -0.003960 0.002753 -0.006594 0.007225 0.001346 -0.002576 1Cu 1f+3 0.000026 -0.002326 0.000256 -0.002555 0.002428 0.000844 1Cu 1f-3 0.000079 0.003053 0.005077 0.000448 -0.001314 0.002198 2C 1s 0.002865 0.004796 -0.003212 -0.002307 0.003442 0.002293 2C 2s 0.011614 0.017558 -0.012976 -0.009626 0.012285 0.007039 2C 3s -0.080308 -0.163644 0.110766 0.102350 -0.148355 -0.042105 2C 4s -0.001820 0.328488 -0.136806 -0.118499 0.386315 0.001191 2C 5s -1.253181 -0.880301 0.969194 0.791632 0.861180 -0.206210 2C 1pz 0.032195 -0.028219 -0.009803 -0.014683 -0.060241 -0.043339 2C 1px 0.090270 0.049399 -0.042219 0.055101 0.088963 -0.042796 2C 1py -0.124816 -0.089306 0.115123 0.098110 -0.028586 0.000506 2C 2pz -0.197596 0.118742 0.120199 0.076787 0.161047 -0.004467 2C 2px -0.282088 -0.277007 -0.064760 -0.041378 -0.111808 0.223669 2C 2py 0.298530 0.270283 -0.342524 -0.146064 0.137672 -0.001447 2C 3pz -0.211458 -0.192635 0.120812 0.079239 0.253029 -0.039969 2C 3px 0.022399 0.065247 0.173673 -0.031382 0.097173 -0.200077 2C 3py -0.314416 -0.126201 0.287700 0.230348 0.151788 -0.103633 2C 1dz2 0.045244 0.022591 -0.039050 -0.005633 0.016452 0.012937 2C 1dxz 0.026378 0.035605 -0.009093 -0.015908 -0.033599 -0.008680 2C 1dyz 0.011105 0.015210 -0.006434 -0.012407 0.005820 0.026549 2C 1dx2y2 -0.007652 -0.018220 0.016143 0.005237 -0.004418 0.021138 2C 1dxy -0.025607 0.027801 0.000852 -0.004124 -0.017456 -0.042416 2C 2dz2 -0.259671 -0.058782 0.275423 0.079646 -0.044391 -0.037770 2C 2dxz -0.257456 -0.213042 -0.009601 0.092864 0.076874 0.123491 2C 2dyz 0.065571 0.049378 -0.075577 -0.018862 0.070533 -0.085815 2C 2dx2y2 -0.034728 -0.041672 0.012701 0.034590 -0.024311 -0.005599 2C 2dxy -0.019767 -0.122095 -0.100471 -0.056277 0.044517 0.074179 2C 1f0 0.022045 -0.019403 0.027273 -0.008572 -0.005156 0.038718 2C 1f+1 -0.021230 0.014244 -0.025309 0.001410 -0.002207 -0.025537 2C 1f-1 -0.002860 0.009345 -0.002680 0.006609 -0.003871 -0.033686 2C 1f+2 0.010874 0.020081 -0.034590 -0.001327 0.001180 -0.029959 2C 1f-2 -0.019661 -0.037495 0.013267 0.027229 -0.020400 0.007995 2C 1f+3 0.046727 0.031103 -0.045263 -0.011121 -0.000843 0.038992 2C 1f-3 -0.054951 -0.052712 0.047179 0.016275 0.002897 0.000483 3C 1s 0.004741 0.001936 -0.000519 0.004486 -0.003408 0.000198 3C 2s 0.016818 0.007548 -0.001679 0.019614 -0.013566 -0.000749 3C 3s -0.110686 -0.122948 -0.014034 -0.199511 0.160586 0.012321 3C 4s -0.084002 0.473248 0.164966 0.378701 -0.445104 -0.045679 3C 5s -0.856987 -0.393771 0.196056 -1.483459 -0.524845 0.508278 3C 1pz -0.113697 0.062858 -0.051622 -0.173308 0.069623 0.096231 3C 1px 0.032816 -0.168687 0.109706 -0.084016 0.028563 -0.152819 3C 1py 0.053447 -0.003068 -0.009483 -0.086997 0.003650 -0.009898 3C 2pz 0.106736 0.021589 0.133044 0.535712 -0.277873 -0.236406 3C 2px -0.087336 0.285736 -0.035379 0.192197 -0.065015 0.280335 3C 2py 0.146266 -0.232802 -0.030153 0.155164 0.119385 0.028778 3C 3pz -0.291802 0.103415 0.087186 -0.353633 -0.093772 0.114500 3C 3px -0.096535 -0.137331 -0.081676 -0.043423 -0.022888 0.113596 3C 3py 0.122686 0.031479 -0.101984 0.194299 0.189227 -0.103052 3C 1dz2 -0.011001 -0.013299 -0.000997 -0.014078 0.009299 -0.027442 3C 1dxz 0.016197 0.013032 0.002686 0.017831 -0.013724 0.025284 3C 1dyz -0.020351 -0.000338 -0.003428 0.003872 -0.006744 0.013504 3C 1dx2y2 -0.029888 0.008135 -0.015384 -0.053042 -0.000673 0.034630 3C 1dxy -0.005851 -0.021464 0.028587 -0.026096 0.022282 -0.012582 3C 2dz2 0.101732 -0.089264 0.034855 0.200599 -0.124034 -0.110923 3C 2dxz -0.037929 0.087345 -0.002574 0.036366 0.049802 0.085482 3C 2dyz 0.056979 -0.059886 -0.020749 -0.223112 0.158191 0.054073 3C 2dx2y2 0.180166 -0.046905 0.058817 0.339500 0.012923 0.003731 3C 2dxy 0.018869 0.008615 -0.129151 0.047193 -0.051835 -0.053876 3C 1f0 0.006639 0.001775 -0.001322 -0.031478 0.003929 0.036518 3C 1f+1 -0.041601 -0.022437 -0.007021 -0.084892 0.032609 0.015003 3C 1f-1 -0.007724 -0.016421 0.009509 -0.015216 0.004957 -0.020666 3C 1f+2 0.039052 0.002888 0.008835 0.025820 -0.019143 -0.011522 3C 1f-2 0.008981 0.004047 -0.003805 0.005677 0.005222 0.025668 3C 1f+3 0.002480 0.014012 0.039583 -0.033637 0.009605 0.047355 3C 1f-3 0.000034 -0.012957 0.026166 -0.021174 0.001041 0.007559 4C 1s 0.004007 -0.004192 -0.000307 0.001472 -0.004406 -0.000977 4C 2s 0.010255 -0.017012 0.001742 0.005738 -0.014569 -0.003650 4C 3s 0.302700 0.152810 -0.230492 -0.521517 0.304237 -0.230803 4C 4s -2.249173 -0.070896 1.305222 3.103489 -1.136186 1.660639 4C 5s 0.131006 1.179313 -0.519818 0.338774 0.362445 0.653785 4C 1pz -0.068916 -0.027255 -0.110497 0.051251 0.141619 -0.043224 4C 1px 0.157668 0.082109 0.409249 -0.110535 -0.294013 0.158347 4C 1py 0.030112 0.039619 0.056992 -0.131298 -0.003336 0.029479 4C 2pz -0.391607 0.456504 1.577162 0.047502 -0.703185 0.217047 4C 2px -1.187587 -1.168547 -4.001697 1.715436 1.591663 0.573793 4C 2py -0.584427 -0.206097 -0.552555 1.129250 0.097985 0.370815 4C 3pz -0.724004 0.136946 0.697444 0.301595 1.209619 -0.114002 4C 3px -0.093030 -0.126912 -0.990473 0.714628 0.340273 0.901517 4C 3py -0.282865 0.076146 -0.108157 0.321978 0.876278 0.265963 4C 1dz2 0.033744 0.028422 -0.011462 0.002559 -0.011937 0.027674 4C 1dxz -0.000086 0.021280 -0.018561 -0.005011 0.037700 -0.027119 4C 1dyz 0.029978 0.019003 -0.017948 -0.017363 0.003282 0.018137 4C 1dx2y2 -0.004921 -0.025241 0.020829 0.003648 0.009039 0.005084 4C 1dxy -0.022035 0.018023 -0.022850 -0.005361 0.018061 -0.052733 4C 2dz2 0.058614 0.154886 0.955679 -0.428456 -0.357858 -0.098516 4C 2dxz -0.356188 -0.660184 -1.405692 0.175016 0.603663 0.178929 4C 2dyz 0.113681 0.060648 -0.098920 0.000845 -0.051555 0.090251 4C 2dx2y2 -0.648558 -0.130005 0.178707 0.368221 -0.068305 0.215595 4C 2dxy -0.422952 -0.394542 -0.800799 0.623945 0.386113 0.294175 4C 1f0 0.019421 -0.016507 -0.026022 0.011984 0.016111 -0.001005 4C 1f+1 0.028178 0.010596 0.006645 -0.027424 -0.010997 -0.013314 4C 1f-1 0.004404 0.006489 0.011003 -0.022905 0.018358 -0.022298 4C 1f+2 -0.008995 0.023728 0.040505 0.026202 -0.029177 -0.008527 4C 1f-2 0.005781 -0.008207 -0.002706 0.010113 -0.007595 0.015061 4C 1f+3 -0.011713 0.013287 0.026752 -0.037412 0.016005 -0.028752 4C 1f-3 0.015077 0.006460 0.019889 -0.028942 0.008263 -0.052560 5C 1s 0.001793 -0.007393 -0.002429 -0.002799 0.005938 -0.001845 5C 2s 0.004763 -0.026149 -0.008672 -0.013595 0.020360 -0.005317 5C 3s 0.307146 0.232463 0.122537 0.694745 -0.349363 0.012850 5C 4s -2.162683 -0.251651 -0.304723 -3.622040 1.167533 0.204587 5C 5s -0.031313 0.592430 -0.144151 0.415007 -0.677369 -0.203953 5C 1pz 0.141076 -0.023776 0.109955 -0.011430 0.029966 0.040509 5C 1px -0.169688 0.088775 -0.411058 0.096444 -0.238502 -0.128809 5C 1py -0.051529 0.008053 -0.101458 0.016888 -0.020333 -0.090535 5C 2pz -1.207063 0.677270 -1.299188 -0.018179 -0.223839 0.191859 5C 2px 1.516985 -1.626962 4.389962 -1.467431 1.212127 -0.372001 5C 2py 1.013231 -0.590833 0.929159 0.606341 0.093636 0.033472 5C 3pz -0.125843 0.098335 -0.428328 0.035504 -0.652025 0.583525 5C 3px 0.239969 -0.333609 1.470827 -0.727668 -0.507261 -1.152311 5C 3py 0.319015 -0.143722 0.185630 0.554927 1.051993 -0.528189 5C 1dz2 -0.009662 0.001700 -0.004128 -0.005708 -0.017583 -0.033381 5C 1dxz 0.018079 0.019123 0.014391 0.013614 0.025960 0.043165 5C 1dyz -0.021516 -0.003261 0.002165 -0.018944 0.014444 0.033165 5C 1dx2y2 -0.009012 -0.000051 -0.002693 -0.034048 0.029523 0.036938 5C 1dxy -0.013803 -0.028300 0.001668 -0.028346 -0.006772 -0.031763 5C 2dz2 -0.014801 0.197491 -0.373900 0.810279 -0.284330 0.052806 5C 2dxz 0.603463 -0.492509 0.723019 0.355341 0.071790 -0.197234 5C 2dyz 0.243238 -0.115198 0.655972 -0.111799 0.181226 0.037474 5C 2dx2y2 -0.011721 -0.199705 0.954688 -0.211130 0.223441 0.035194 5C 2dxy -0.728586 0.481661 -1.231844 0.334324 -0.604232 -0.226579 5C 1f0 0.006182 -0.034106 0.032895 0.003317 0.012641 -0.042242 5C 1f+1 -0.006609 0.028469 -0.022429 0.032330 -0.001803 0.037438 5C 1f-1 -0.011956 -0.005730 0.012589 0.009829 -0.001560 0.006951 5C 1f+2 -0.014681 0.018169 -0.037433 -0.010912 -0.003806 0.009932 5C 1f-2 -0.031694 0.028790 -0.029360 -0.009476 0.024864 0.027657 5C 1f+3 0.000815 0.017041 -0.036565 0.047448 -0.002729 0.024090 5C 1f-3 -0.023764 0.000015 -0.023423 -0.020639 0.003960 0.003105 6C 1s 0.001903 -0.007142 0.002205 0.002737 0.005745 -0.000031 6C 2s 0.008316 -0.024812 0.008131 0.013367 0.019624 -0.000955 6C 3s -0.366714 0.059841 -0.119951 -0.691593 -0.331196 0.053253 6C 4s 1.934454 0.784684 0.300469 3.617545 1.084521 -0.318427 6C 5s -0.297445 0.567676 0.029427 -0.393003 -0.659725 0.278500 6C 1pz 0.114232 0.087724 0.109121 -0.009445 -0.026597 0.031247 6C 1px -0.121369 -0.162540 -0.416486 0.089827 0.229494 -0.136997 6C 1py -0.039552 -0.033219 -0.101271 0.017327 0.016738 -0.080079 6C 2pz -0.778399 -1.188717 -1.307476 -0.048425 0.220989 0.201483 6C 2px 0.743989 2.249281 4.426730 -1.385324 -1.200509 -0.373063 6C 2py 0.625535 1.010213 0.958648 0.625670 -0.095793 0.057120 6C 3pz -0.153169 -0.181487 -0.428027 0.007102 0.669270 0.511065 6C 3px 0.016500 0.426260 1.476105 -0.720436 0.479908 -1.213850 6C 3py 0.359137 0.310430 0.201446 0.593076 -1.073940 -0.391320 6C 1dz2 0.007122 0.005219 0.003862 0.005624 -0.016222 0.034154 6C 1dxz -0.025317 0.009589 -0.016467 -0.012809 0.023849 -0.043912 6C 1dyz 0.022248 0.006022 0.000387 0.018476 0.012922 -0.033513 6C 1dx2y2 0.010612 0.003050 0.004613 0.034441 0.027076 -0.039750 6C 1dxy 0.025688 -0.020720 0.000080 0.027674 -0.006410 0.031136 6C 2dz2 -0.064221 0.204841 0.359334 -0.808368 -0.275626 -0.068551 6C 2dxz -0.330592 -0.722642 -0.748778 -0.369191 0.080317 0.177998 6C 2dyz -0.175702 -0.239722 -0.645934 0.105032 0.188350 -0.019943 6C 2dx2y2 0.056862 -0.185009 -0.969114 0.199803 0.233357 -0.034896 6C 2dxy 0.463179 0.795914 1.247178 -0.319612 -0.602344 0.255563 6C 1f0 -0.007648 0.034148 0.034234 0.004027 -0.014573 -0.039520 6C 1f+1 0.004691 -0.029942 -0.023672 0.031489 0.002740 0.038987 6C 1f-1 -0.012342 -0.001173 0.013658 0.010451 0.001622 0.010926 6C 1f+2 -0.004384 -0.023141 -0.036741 -0.010974 0.004944 0.009860 6C 1f-2 -0.014238 -0.042340 -0.028596 -0.010262 -0.023165 0.031215 6C 1f+3 0.005528 -0.015692 -0.036534 0.045877 0.003352 0.022807 6C 1f-3 -0.019789 -0.011433 -0.024597 -0.020413 -0.003596 0.004700 7C 1s -0.001055 -0.005161 0.001279 -0.001665 -0.004002 0.001151 7C 2s 0.000786 -0.018586 0.001544 -0.006384 -0.013264 0.004107 7C 3s -0.372138 -0.027099 0.203534 0.515884 0.289275 0.183868 7C 4s 2.122304 1.068956 -1.292596 -3.041471 -1.101218 -1.403820 7C 5s -0.719702 0.991243 0.578211 -0.335660 0.370090 -0.526809 7C 1pz -0.063315 -0.003931 -0.100338 0.051110 -0.142769 -0.029187 7C 1px 0.173906 0.002017 0.404612 -0.104800 0.303359 0.154493 7C 1py 0.049671 -0.018364 0.059443 -0.131240 0.008864 0.039451 7C 2pz -0.175767 -0.597984 1.564843 0.030868 0.693201 0.084355 7C 2px -1.505077 0.408275 -3.955789 1.675105 -1.594277 0.571285 7C 2py -0.607523 -0.118749 -0.539453 1.113468 -0.116847 0.295879 7C 3pz -0.429025 -0.411610 0.740319 0.295808 -1.214400 -0.111612 7C 3px -0.066601 0.008394 -0.993356 0.708010 -0.301288 0.899332 7C 3py -0.100994 -0.185846 -0.098388 0.319725 -0.863914 0.290365 7C 1dz2 -0.044289 0.010724 0.011867 -0.001942 -0.012430 -0.024814 7C 1dxz -0.010309 0.017988 0.017263 0.005306 0.039683 0.027222 7C 1dyz -0.037193 0.003563 0.018626 0.016677 0.002760 -0.015597 7C 1dx2y2 0.016706 -0.020685 -0.020757 -0.003903 0.008385 -0.005182 7C 1dxy 0.012109 0.025201 0.023429 0.006689 0.021352 0.052868 7C 2dz2 -0.118304 0.105970 -0.922491 0.422587 -0.374642 0.117570 7C 2dxz 0.610590 -0.415538 1.371738 -0.181079 0.611252 -0.200891 7C 2dyz -0.122156 -0.010962 0.122577 -0.001712 -0.043493 -0.107698 7C 2dx2y2 0.624417 0.197346 -0.193533 -0.350956 -0.058095 -0.143608 7C 2dxy 0.567637 -0.130036 0.761667 -0.622957 0.381495 -0.274554 7C 1f0 0.011745 0.024724 -0.024814 0.013148 -0.016584 0.002179 7C 1f+1 0.030071 0.005118 0.005961 -0.026418 0.011768 -0.010662 7C 1f-1 0.008279 -0.002470 0.012476 -0.022553 -0.018237 -0.018458 7C 1f+2 -0.000026 -0.024074 0.040707 0.025749 0.027704 -0.010082 7C 1f-2 0.003549 0.010671 -0.001571 0.010419 0.007880 0.016271 7C 1f+3 -0.002766 -0.015576 0.025182 -0.037685 -0.017279 -0.028352 7C 1f-3 0.016905 0.002907 0.018862 -0.028351 -0.010120 -0.051230 8C 1s -0.004948 -0.000261 0.000049 -0.004276 -0.003334 0.000409 8C 2s -0.017827 -0.000333 -0.000154 -0.018854 -0.013141 0.002931 8C 3s 0.148729 -0.063157 0.024780 0.191633 0.153640 -0.043749 8C 4s -0.133167 0.462763 -0.160834 -0.361909 -0.419565 0.147382 8C 5s 1.104152 0.051082 -0.081985 1.490603 -0.567433 -0.450678 8C 1pz -0.076264 -0.101815 -0.062011 -0.177106 -0.066420 0.098318 8C 1px -0.041290 0.169277 0.109523 -0.071495 -0.027085 -0.155114 8C 1py 0.043336 0.029044 -0.006729 -0.089125 -0.002557 -0.021598 8C 2pz 0.113162 0.011226 0.156834 0.541175 0.264268 -0.260565 8C 2px 0.050955 -0.294995 -0.033288 0.168793 0.052048 0.273441 8C 2py 0.033769 0.266255 -0.021477 0.164445 -0.111514 0.086757 8C 3pz -0.236304 -0.217290 0.056932 -0.356115 0.097133 0.093274 8C 3px -0.153868 0.078956 -0.093749 -0.036574 0.031606 0.099154 8C 3py 0.166320 0.032697 -0.072401 0.199673 -0.195378 -0.080577 8C 1dz2 0.015498 -0.007781 0.002265 0.013406 0.011291 0.026869 8C 1dxz -0.020468 0.005164 -0.003470 -0.017283 -0.015809 -0.025558 8C 1dyz 0.019167 0.009145 0.004726 -0.004346 -0.007960 -0.016280 8C 1dx2y2 0.025589 0.018820 0.020877 0.053279 -0.003139 -0.031796 8C 1dxy 0.015082 -0.017387 -0.027027 0.025574 0.022701 0.011387 8C 2dz2 -0.055430 -0.117049 -0.047214 -0.206471 -0.124542 0.108456 8C 2dxz -0.005825 0.097120 0.003969 -0.031515 0.057189 -0.086079 8C 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-1.723662 -0.192656 -0.847890 34O 3py 0.378845 -0.333181 -0.199535 -0.234141 0.027737 0.823657 34O 1dz2 0.000261 0.003624 0.008769 -0.000321 -0.003440 0.004632 34O 1dxz 0.002685 0.000388 -0.000088 -0.000401 -0.002985 0.005302 34O 1dyz -0.003773 0.004011 -0.000119 -0.000875 0.000659 -0.001126 34O 1dx2y2 -0.003674 0.001005 -0.007409 0.003047 0.005259 -0.006168 34O 1dxy -0.002286 0.001134 0.005294 -0.009073 0.000485 -0.000332 34O 2dz2 0.066023 0.015762 -0.105933 0.368019 -0.014262 0.113680 34O 2dxz 0.042979 -0.106672 -0.091949 -0.179582 -0.069656 0.166555 34O 2dyz -0.117258 0.190904 0.059722 0.099491 -0.062152 -0.162781 34O 2dx2y2 -0.064104 0.167875 0.350952 -0.316747 -0.094317 -0.159564 34O 2dxy 0.029254 -0.034633 -0.200612 -0.140365 -0.117302 0.070115 34O 1f0 -0.002631 0.001214 0.003650 -0.005175 0.000534 -0.003087 34O 1f+1 -0.003434 -0.011692 -0.023751 0.008279 0.013699 -0.004598 34O 1f-1 0.000773 0.000766 0.006060 -0.002667 -0.002400 0.002522 34O 1f+2 0.000182 -0.003573 -0.004124 0.002816 0.000369 0.003403 34O 1f-2 -0.004036 -0.002804 -0.008796 0.001819 0.006529 -0.005746 34O 1f+3 0.001838 -0.015192 -0.022514 0.017884 0.012677 0.002286 34O 1f-3 0.004338 0.008357 0.015528 -0.011594 -0.011111 0.004942 35O 1s 0.002884 -0.001232 -0.002636 0.001062 0.005983 0.000497 35O 2s 0.003890 -0.002764 -0.014247 0.006554 0.012636 0.000801 35O 3s 0.083147 -0.011200 0.207080 -0.117151 0.044202 -0.015342 35O 4s -0.530581 0.257499 -0.881991 0.434455 -0.685628 0.061119 35O 5s -2.083333 -0.712344 -2.085691 3.020915 -0.349481 1.453442 35O 1pz -0.024091 -0.000292 0.024544 0.034176 0.003687 -0.033599 35O 1px -0.048732 -0.034999 0.015909 0.066536 0.021851 0.054960 35O 1py -0.048324 0.026359 0.027572 0.042537 0.027420 0.065135 35O 2pz -0.050928 -0.025978 -0.110014 0.080799 -0.012903 0.042653 35O 2px -0.473641 0.075735 -0.695216 0.459524 -0.364348 0.100519 35O 2py -0.219876 -0.039666 -0.354016 0.240802 -0.141734 -0.009763 35O 3pz 0.527020 0.108952 0.342392 -0.023626 -0.026486 0.169714 35O 3px -1.019188 -0.167225 -1.674424 1.875979 -0.249319 1.250820 35O 3py -0.439001 0.052865 -0.405302 0.573374 -0.185510 0.694511 35O 1dz2 -0.005282 0.001734 -0.006821 0.000126 -0.003849 0.002352 35O 1dxz 0.004325 -0.000166 0.000281 -0.002756 -0.001995 0.001104 35O 1dyz 0.004031 -0.001913 -0.004127 -0.001829 0.001769 0.001798 35O 1dx2y2 0.004032 0.002742 0.009290 -0.001629 0.006396 0.004503 35O 1dxy 0.003617 0.000647 0.007125 -0.005577 0.003119 0.002597 35O 2dz2 0.009560 0.040037 0.195542 -0.165114 0.063111 -0.151790 35O 2dxz 0.140401 -0.032836 -0.036832 0.125245 -0.042925 -0.020073 35O 2dyz 0.050013 -0.152358 -0.120985 0.023224 0.173051 -0.064344 35O 2dx2y2 -0.033806 0.036065 -0.063055 0.321986 0.059201 0.293487 35O 2dxy -0.372625 -0.086217 -0.099105 0.182080 0.047428 0.245871 35O 1f0 0.002728 0.005108 0.004617 -0.000989 0.004734 0.004479 35O 1f+1 0.012927 -0.000903 0.007701 -0.011927 0.004309 0.000699 35O 1f-1 0.007628 0.000594 0.004409 -0.008212 -0.001774 -0.000357 35O 1f+2 0.001741 0.001759 0.002494 0.000510 -0.000727 0.001219 35O 1f-2 -0.007123 -0.001436 -0.010373 0.005748 -0.010078 -0.005362 35O 1f+3 0.007143 -0.003242 0.005147 -0.006840 0.003012 -0.005040 35O 1f-3 0.015297 -0.001685 0.027847 -0.016987 0.015200 0.002106 372 373 374 375 376 377 2.13793 2.14037 2.15412 2.16388 2.16764 2.19453 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.005777 -0.000265 -0.007417 0.006340 -0.002930 0.000800 0Cu 2s 0.006063 0.003874 0.008385 -0.005756 0.001879 -0.000812 0Cu 3s -0.068262 0.002780 -0.086486 0.076276 -0.036621 0.009490 0Cu 4s 0.018537 -0.052311 0.028833 -0.043846 0.026133 -0.004239 0Cu 5s -0.002356 0.412354 0.293102 -0.099988 -0.089341 -0.044712 0Cu 6s -0.163486 -0.389088 0.343805 -0.414235 -0.463894 0.139807 0Cu 1pz -0.005064 -0.022350 -0.008365 0.035719 0.016599 -0.033239 0Cu 1px 0.022759 0.002569 0.033639 -0.004090 -0.007497 -0.022414 0Cu 1py 0.002747 -0.017841 -0.041711 0.000675 -0.005034 0.017198 0Cu 2pz 0.016941 0.082357 0.032961 -0.128193 -0.061441 0.125069 0Cu 2px -0.082392 -0.010173 -0.121977 0.014714 0.027753 0.083581 0Cu 2py -0.007106 0.064605 0.154193 -0.001801 0.012530 -0.063919 0Cu 3pz -0.007926 -0.108179 -0.069172 0.130565 0.080926 -0.193112 0Cu 3px 0.098678 0.018609 0.143468 -0.020333 -0.037146 -0.121853 0Cu 3py -0.018487 -0.071851 -0.207767 -0.003648 0.041282 0.089102 0Cu 1dz2 0.020620 -0.042871 0.021366 0.010156 -0.007742 0.011476 0Cu 1dxz 0.006551 -0.013696 -0.007863 -0.051005 -0.003868 -0.029422 0Cu 1dyz -0.000817 -0.024549 -0.004849 -0.010043 0.002522 -0.002052 0Cu 1dx2y2 -0.022840 0.021761 -0.025071 0.004099 0.002131 -0.007799 0Cu 1dxy -0.001291 0.030026 0.001449 0.008357 0.004376 -0.003014 0Cu 2dz2 -0.005463 -0.010763 -0.012662 -0.007682 -0.004476 -0.010585 0Cu 2dxz -0.003283 -0.010060 0.008388 0.021990 -0.001601 0.016051 0Cu 2dyz -0.001092 -0.022224 0.003491 0.004963 -0.004912 0.006365 0Cu 2dx2y2 0.007730 0.007986 0.010710 0.002167 0.011085 0.008031 0Cu 2dxy 0.004036 -0.014428 0.004802 -0.000548 -0.003090 0.000025 0Cu 3dz2 -0.022847 0.234434 -0.043208 0.009144 0.078757 -0.035399 0Cu 3dxz 0.011853 0.129832 -0.030773 0.075166 0.043848 0.079846 0Cu 3dyz 0.019367 0.241538 -0.045888 -0.027523 0.027788 -0.072907 0Cu 3dx2y2 0.012957 -0.155317 0.052225 -0.058248 -0.116649 -0.003999 0Cu 3dxy -0.031610 -0.028386 -0.000448 -0.053508 0.012817 -0.031970 0Cu 4pz -0.157144 -0.064064 0.396007 0.494032 0.232126 0.623580 0Cu 4px 0.203238 0.015477 0.199216 0.059452 0.049822 0.273600 0Cu 4py 0.178878 -0.179334 0.043780 0.122969 -0.379189 -0.161615 0Cu 4dz2 -0.172570 0.476129 0.176218 0.933434 0.108921 0.058483 0Cu 4dxz -0.405534 0.446764 -0.421475 -0.382255 -0.098259 0.273500 0Cu 4dyz -0.011708 1.218225 0.588139 0.977323 -0.006042 0.679577 0Cu 4dx2y2 0.362526 -0.510629 0.096038 -0.533849 0.087796 0.216526 0Cu 4dxy -0.058044 0.527729 0.547128 0.414842 0.518828 -0.079761 0Cu 1f0 -0.003738 0.000608 0.001951 0.004150 0.003532 0.000735 0Cu 1f+1 0.001805 0.000090 -0.000336 -0.000223 0.000500 -0.002724 0Cu 1f-1 -0.001743 0.002753 -0.001658 -0.003690 0.004979 -0.000645 0Cu 1f+2 0.000369 0.000294 0.005473 0.005021 -0.000220 0.003788 0Cu 1f-2 -0.001315 0.002153 -0.000274 -0.001257 0.006141 -0.001315 0Cu 1f+3 0.004509 0.000032 0.000171 -0.002956 -0.004033 -0.001573 0Cu 1f-3 0.000282 -0.000337 -0.000290 0.000210 0.002033 0.001487 1Cu 1s -0.005571 -0.001238 0.007754 -0.005663 -0.003386 -0.000968 1Cu 2s 0.006786 -0.001959 -0.008348 0.005144 0.002117 0.000930 1Cu 3s -0.064299 -0.019965 0.091134 -0.068115 -0.042418 -0.011575 1Cu 4s 0.002789 0.053434 -0.034569 0.040127 0.031219 0.005448 1Cu 5s 0.118475 -0.392439 -0.258024 0.107352 -0.089218 0.034162 1Cu 6s -0.303540 0.345296 -0.321692 0.508265 -0.412391 -0.137421 1Cu 1pz 0.012251 -0.020373 -0.007641 0.040443 -0.012312 -0.043129 1Cu 1px -0.022639 -0.004343 0.033221 -0.005328 0.008766 -0.025593 1Cu 1py 0.002373 -0.018953 -0.043215 0.001726 0.003015 0.013555 1Cu 2pz -0.043459 0.075462 0.030229 -0.146018 0.046505 0.161485 1Cu 2px 0.082362 0.014840 -0.120601 0.019183 -0.032317 0.095248 1Cu 2py -0.011211 0.068052 0.159823 -0.006673 -0.005075 -0.050443 1Cu 3pz 0.042554 -0.101923 -0.065290 0.156452 -0.070789 -0.239537 1Cu 3px -0.101882 -0.011045 0.142693 -0.025365 0.041494 -0.136351 1Cu 3py 0.036516 -0.069822 -0.214992 0.011994 -0.051355 0.071351 1Cu 1dz2 0.009479 0.046953 -0.020607 -0.009284 -0.009357 -0.012768 1Cu 1dxz 0.003968 0.016229 0.007249 0.052169 0.005502 0.022713 1Cu 1dyz -0.006966 0.023610 0.005391 0.009513 0.004977 0.005274 1Cu 1dx2y2 -0.012463 -0.026487 0.025291 -0.003697 0.005592 0.000550 1Cu 1dxy 0.009844 -0.029662 -0.002831 -0.009942 0.003453 0.007471 1Cu 2dz2 -0.006308 0.008216 0.013173 0.009005 -0.001317 0.011716 1Cu 2dxz -0.006643 0.008462 -0.008412 -0.022031 -0.006245 -0.015281 1Cu 2dyz -0.002036 0.020286 -0.003087 -0.005211 -0.003925 0.006020 1Cu 2dx2y2 0.009985 -0.005031 -0.011589 -0.004630 0.009494 -0.006384 1Cu 2dxy 0.000704 0.015707 -0.004121 0.000332 -0.002558 0.004127 1Cu 3dz2 0.023309 -0.237945 0.035953 -0.021850 0.068851 0.006379 1Cu 3dxz 0.047767 -0.124993 0.032554 -0.087685 0.033920 -0.055078 1Cu 3dyz 0.045388 -0.236557 0.038276 0.031617 0.017449 -0.081232 1Cu 3dx2y2 -0.047486 0.150909 -0.047615 0.078936 -0.119179 0.015738 1Cu 3dxy -0.058418 0.013947 0.001907 0.063001 0.013059 -0.043588 1Cu 4pz 0.180919 -0.020410 0.409115 0.513645 -0.103720 0.591721 1Cu 4px -0.188587 -0.044147 0.196894 0.059296 -0.020608 0.266598 1Cu 4py -0.102842 -0.219434 0.061039 0.091080 0.394335 -0.230938 1Cu 4dz2 -0.072242 -0.515601 -0.173128 -0.933347 -0.074400 0.040991 1Cu 4dxz -0.225412 -0.523467 0.432563 0.409397 -0.005175 -0.337448 1Cu 4dyz 0.223957 -1.166302 -0.565793 -0.964709 -0.274759 -0.466372 1Cu 4dx2y2 0.177238 0.589238 -0.106727 0.496232 0.155246 -0.171405 1Cu 4dxy 0.057995 -0.540704 -0.566428 -0.473091 0.373033 0.108633 1Cu 1f0 0.003376 0.001557 0.002173 0.004825 -0.002693 -0.000553 1Cu 1f+1 -0.001647 -0.000207 -0.000374 -0.000182 -0.000583 -0.001376 1Cu 1f-1 0.000440 0.003367 -0.001413 -0.002903 -0.005818 -0.002128 1Cu 1f+2 -0.000289 -0.000213 0.005501 0.005164 0.001591 0.002022 1Cu 1f-2 0.000837 0.002721 0.000107 -0.000411 -0.006224 0.001654 1Cu 1f+3 -0.004453 -0.001125 -0.000101 -0.003611 0.003440 -0.001490 1Cu 1f-3 -0.000397 -0.000517 -0.000235 0.000621 -0.002049 -0.000381 2C 1s 0.000916 0.003705 0.004723 -0.002945 0.000981 0.000405 2C 2s 0.000798 0.013592 0.020549 -0.010138 0.005665 0.012093 2C 3s -0.077512 -0.132320 -0.274490 0.108099 -0.116202 -0.215717 2C 4s 0.415837 0.304169 0.847353 -0.308115 0.537582 0.941298 2C 5s 0.830843 -0.740556 -1.069689 0.803277 -0.924034 -1.956652 2C 1pz -0.097445 0.009299 -0.031441 0.138674 -0.066614 0.039337 2C 1px -0.054624 -0.215707 0.045339 -0.034807 0.061911 0.015260 2C 1py 0.092617 -0.066561 -0.060073 -0.057571 0.084453 -0.028381 2C 2pz 0.352950 0.059869 0.442598 -0.368249 0.391556 0.562806 2C 2px 0.134705 0.469699 -0.075838 0.113330 -0.044049 0.019418 2C 2py -0.186183 0.204289 0.329667 0.057327 -0.002249 0.593363 2C 3pz 0.222041 -0.200642 -0.189967 0.307989 -0.201382 -0.524415 2C 3px 0.052382 -0.059642 0.077723 0.041367 -0.006472 -0.139258 2C 3py 0.264434 -0.174891 -0.154217 0.097729 0.015701 -0.100892 2C 1dz2 -0.027892 0.010583 0.010009 -0.007440 -0.024382 -0.008110 2C 1dxz -0.038707 0.025592 0.042419 -0.018231 0.040401 0.003261 2C 1dyz 0.016950 0.017326 0.007398 -0.012934 0.005089 0.009908 2C 1dx2y2 0.004640 -0.003201 -0.003747 0.012256 -0.003646 -0.015878 2C 1dxy 0.006956 0.016552 0.041370 -0.026337 0.046588 0.000006 2C 2dz2 0.294442 -0.063474 0.051218 -0.175716 0.233325 0.100889 2C 2dxz 0.245048 0.134152 -0.179258 0.010774 -0.079649 0.006821 2C 2dyz -0.096073 -0.092039 0.188149 0.060886 0.081273 0.199542 2C 2dx2y2 -0.008071 -0.079683 0.007939 -0.057887 0.089444 -0.089794 2C 2dxy -0.024341 0.196910 -0.149364 0.247418 -0.352418 0.020320 2C 1f0 -0.012103 -0.012364 -0.026758 0.013627 -0.016388 -0.005225 2C 1f+1 0.004321 0.013632 0.038028 -0.013796 0.021937 0.022216 2C 1f-1 -0.004381 0.011390 0.000070 -0.005705 -0.001584 0.012577 2C 1f+2 -0.034049 0.004443 -0.012335 -0.016279 -0.013351 0.002061 2C 1f-2 0.010001 -0.051173 -0.046471 0.005751 0.006503 -0.077714 2C 1f+3 -0.033871 0.020580 0.047660 -0.030530 0.037628 0.098551 2C 1f-3 0.053064 -0.023979 -0.036076 0.040320 -0.021318 -0.094555 3C 1s 0.002027 0.000474 -0.005059 -0.001155 0.000791 0.003808 3C 2s 0.004791 0.002353 -0.020900 -0.003403 0.005316 0.021762 3C 3s -0.121125 -0.037251 0.226861 -0.003034 -0.131103 -0.336113 3C 4s 0.541832 0.114605 -0.636444 0.052050 0.643372 1.293951 3C 5s 1.073047 -0.366020 1.370458 0.298029 -0.420354 -2.554270 3C 1pz 0.077590 0.031816 -0.016455 -0.005857 0.006941 -0.020996 3C 1px 0.029863 -0.057491 0.062964 -0.063721 0.068944 -0.002509 3C 1py 0.119961 -0.018539 -0.078117 -0.042556 0.031518 0.033925 3C 2pz -0.085290 -0.132796 -0.174713 -0.012238 0.181637 0.426248 3C 2px -0.079419 0.293532 -0.261372 0.181971 -0.097486 0.307416 3C 2py -0.440629 0.032522 0.391772 0.121563 -0.406671 -0.788215 3C 3pz 0.285200 0.032241 0.104645 0.125909 0.044447 -0.307913 3C 3px 0.152519 -0.198276 0.132005 -0.081903 0.049906 -0.171025 3C 3py -0.270366 -0.007477 -0.419624 -0.186943 0.050634 0.592711 3C 1dz2 0.001210 0.015804 -0.012781 0.037864 0.016575 -0.018734 3C 1dxz 0.011057 -0.027810 0.008751 -0.024783 -0.022708 -0.012387 3C 1dyz -0.016298 -0.004079 0.029911 -0.012407 -0.030074 -0.018076 3C 1dx2y2 0.056754 -0.016262 0.046093 -0.009070 -0.017555 -0.026734 3C 1dxy -0.014214 -0.003390 -0.003443 0.023893 0.037207 -0.000055 3C 2dz2 -0.070711 -0.064451 0.120217 -0.131244 -0.109924 -0.073507 3C 2dxz -0.052219 0.091517 -0.175481 0.182114 0.105383 0.081322 3C 2dyz 0.065750 0.043619 -0.076912 0.006921 -0.015426 -0.124496 3C 2dx2y2 -0.427494 0.117554 -0.054535 0.160774 -0.099372 -0.107775 3C 2dxy 0.029477 -0.117563 0.090853 -0.144930 -0.081926 -0.141892 3C 1f0 0.028328 -0.021160 0.032485 -0.003984 -0.002388 -0.035267 3C 1f+1 0.047562 0.018478 0.084764 0.025388 -0.013753 -0.105510 3C 1f-1 -0.015892 0.005464 0.028625 0.013944 -0.035032 -0.061164 3C 1f+2 -0.003611 0.010078 -0.028429 -0.011848 -0.000268 0.065182 3C 1f-2 -0.020803 -0.026291 0.000315 0.005641 -0.003502 -0.039862 3C 1f+3 0.025560 -0.031722 0.037204 -0.009368 -0.004619 -0.024263 3C 1f-3 0.009970 -0.005857 0.037355 -0.003870 -0.031734 -0.054489 4C 1s -0.002786 -0.003368 -0.016250 -0.003688 -0.006403 -0.019433 4C 2s -0.007590 -0.012967 -0.056864 -0.010496 -0.021534 -0.066187 4C 3s -0.081623 -0.186712 0.599270 0.531527 0.132682 0.559851 4C 4s 0.802136 1.866503 -1.084447 -2.950263 0.044140 -0.603183 4C 5s -0.122005 1.264629 1.263699 -1.406759 1.006107 1.923735 4C 1pz 0.024555 -0.016864 -0.001861 0.084390 -0.091972 -0.071419 4C 1px -0.027089 0.016623 0.134143 0.025269 0.204025 0.031105 4C 1py 0.012336 -0.027733 0.060295 0.047558 -0.014262 -0.011894 4C 2pz 0.533131 0.896474 0.472323 -0.941119 0.546124 0.884218 4C 2px 0.105459 -0.782201 -0.843168 -0.550099 -0.299773 -0.477475 4C 2py 0.173955 0.300794 -0.015777 -0.637228 0.277522 0.310105 4C 3pz 0.878372 0.440643 -0.007062 -0.045200 -0.179347 -0.376474 4C 3px 0.133074 -1.022635 -0.222531 -0.630773 0.379571 -0.266734 4C 3py 0.408472 -0.113795 0.186848 -0.017155 -0.098036 -0.722967 4C 1dz2 0.001738 0.001931 0.030810 -0.013457 0.031008 0.003488 4C 1dxz 0.000225 0.043355 0.015085 -0.003144 -0.029479 0.015596 4C 1dyz -0.004449 0.014687 0.015637 -0.023597 0.015313 -0.003720 4C 1dx2y2 0.012481 -0.015756 -0.021984 0.012113 0.005520 -0.023154 4C 1dxy 0.018501 0.033936 -0.013789 0.002188 -0.046733 -0.009695 4C 2dz2 0.226241 -0.172995 0.041523 -0.293818 0.340693 -0.287622 4C 2dxz 0.050810 -0.008872 -0.647172 0.326231 -0.659985 -0.472526 4C 2dyz -0.160508 0.192624 -0.158148 0.071110 -0.268165 -0.326037 4C 2dx2y2 0.445305 0.387210 -0.132393 -0.376035 0.082442 0.256190 4C 2dxy 0.175695 -0.084594 -0.316371 -0.281470 -0.048626 -0.136721 4C 1f0 -0.023737 -0.008716 -0.008927 0.020148 -0.013168 -0.018414 4C 1f+1 -0.005067 -0.019251 0.012990 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0.035173 0.023150 30O 2dxz 0.345214 -0.261150 -0.114863 -0.233133 0.167351 0.261008 30O 2dyz 0.011485 -0.128219 -0.228356 -0.133759 0.249664 0.206041 30O 2dx2y2 -0.081047 0.111392 -0.010935 0.143805 0.015022 -0.008993 30O 2dxy 0.055831 0.134565 0.214995 0.153859 -0.066187 -0.276845 30O 1f0 -0.005835 0.003517 0.000812 0.010516 0.011383 0.000778 30O 1f+1 0.002805 -0.001505 -0.000843 0.000515 0.002185 0.002594 30O 1f-1 -0.004273 -0.001506 0.002911 0.000445 0.000279 -0.001615 30O 1f+2 -0.003044 -0.005960 0.003644 -0.002127 0.002248 -0.002991 30O 1f-2 0.009387 -0.004848 -0.005436 -0.017255 -0.012557 -0.003408 30O 1f+3 -0.003608 -0.001455 -0.000936 0.002973 0.006142 0.002415 30O 1f-3 0.007092 -0.003702 -0.001289 -0.004404 -0.002361 -0.003665 31O 1s 0.004142 0.000455 -0.005670 0.000380 -0.003219 0.000159 31O 2s 0.009832 -0.000634 -0.015801 -0.002680 -0.005987 -0.000782 31O 3s 0.005871 0.062855 0.065506 0.107749 -0.028986 0.013473 31O 4s -0.306005 -0.334151 0.156816 -0.533909 0.419037 -0.101047 31O 5s -0.878537 -2.235517 -2.146757 -2.596380 -1.510594 1.479383 31O 1pz -0.034993 -0.053332 0.007882 -0.076151 -0.043119 0.036343 31O 1px 0.025627 0.051573 0.063608 0.040244 0.061825 -0.081531 31O 1py 0.029971 0.004540 0.030506 -0.036725 0.031220 -0.028995 31O 2pz -0.101071 -0.145966 -0.130744 -0.233800 0.029502 0.014868 31O 2px 0.158419 0.249021 0.017974 0.347926 -0.109001 0.062610 31O 2py 0.136882 0.222027 0.135558 0.348219 -0.001062 -0.043035 31O 3pz -0.302800 -0.793801 -0.340872 -0.729185 -0.361461 0.602049 31O 3px 0.386282 1.182266 1.098131 1.503046 0.708929 -0.537031 31O 3py -0.090615 0.479064 0.533902 0.539849 0.176823 -0.748068 31O 1dz2 -0.000621 0.001262 -0.001110 0.001296 0.001532 0.000212 31O 1dxz 0.001449 0.000665 -0.002621 -0.005287 0.003704 -0.003307 31O 1dyz -0.002144 -0.000409 0.007577 -0.002015 0.005922 -0.005246 31O 1dx2y2 0.002009 0.002019 0.004312 0.002770 -0.001364 0.000238 31O 1dxy 0.004919 0.004659 0.000932 0.005565 -0.001073 0.002376 31O 2dz2 -0.034171 -0.000247 0.172086 0.076892 0.065981 0.035848 31O 2dxz 0.273592 0.340926 0.095979 0.196937 0.219050 -0.246121 31O 2dyz -0.026492 0.126227 0.210131 0.087668 0.279414 -0.215964 31O 2dx2y2 -0.049972 -0.125473 0.002975 -0.150306 -0.011266 0.035973 31O 2dxy 0.071520 -0.111465 -0.202996 -0.135111 -0.108477 0.302511 31O 1f0 0.004085 0.004551 0.001853 0.012517 -0.009496 0.000742 31O 1f+1 -0.002197 -0.002235 -0.000616 0.000716 -0.002064 0.002193 31O 1f-1 0.003833 -0.000560 0.002911 0.000150 -0.000371 -0.000183 31O 1f+2 0.004290 -0.004707 0.003728 -0.001885 -0.002836 -0.002338 31O 1f-2 -0.006997 -0.006996 -0.006499 -0.018801 0.008960 -0.008863 31O 1f+3 0.003601 -0.000142 -0.000308 0.004015 -0.005637 0.002370 31O 1f-3 -0.005613 -0.005306 -0.001357 -0.004430 0.001106 -0.006353 32O 1s -0.011692 -0.002994 0.013036 -0.009230 0.008700 -0.002316 32O 2s -0.038555 -0.008661 0.046036 -0.032296 0.031682 -0.007815 32O 3s 0.260417 0.035263 -0.385595 0.265206 -0.272799 0.057743 32O 4s -0.397528 0.079369 0.821963 -0.538640 0.635019 -0.091781 32O 5s -0.345533 -0.533011 0.337742 -0.352901 -0.046850 -0.120538 32O 1pz -0.006548 0.026049 -0.025955 -0.010615 -0.034771 -0.012517 32O 1px -0.026754 0.040096 0.068209 -0.043729 0.074349 -0.018713 32O 1py 0.068974 0.047227 -0.080320 0.093142 -0.148214 -0.006532 32O 2pz -0.011910 -0.168163 0.163918 0.037016 0.102251 0.167137 32O 2px 0.172958 -0.016428 -0.289874 0.253159 -0.181085 0.118774 32O 2py -0.185670 -0.049341 0.320171 -0.262344 0.317997 -0.022950 32O 3pz 0.126480 -0.028129 -0.246477 -0.101885 -0.096795 -0.139707 32O 3px -0.250500 -0.185614 0.256504 -0.314231 0.163522 -0.101310 32O 3py -0.116317 0.109864 0.005649 0.018316 0.120822 -0.000049 32O 1dz2 0.002749 0.001861 -0.005264 0.002268 -0.001073 -0.002011 32O 1dxz 0.003514 -0.000312 -0.003610 0.004378 -0.002906 0.004698 32O 1dyz 0.000670 -0.000951 -0.002825 -0.001411 0.000144 -0.001965 32O 1dx2y2 -0.004702 -0.001090 0.004912 -0.002799 0.004679 0.001230 32O 1dxy -0.002178 0.001884 0.005059 -0.002527 -0.001176 -0.003993 32O 2dz2 -0.028538 -0.096504 0.122139 0.126949 0.110356 0.083093 32O 2dxz -0.041372 0.286302 -0.096503 -0.193698 0.051351 -0.111599 32O 2dyz 0.036720 0.093094 -0.171430 -0.217859 -0.072144 -0.110818 32O 2dx2y2 0.014666 -0.242946 -0.022180 -0.216876 -0.099318 -0.050959 32O 2dxy -0.065642 0.083324 0.052858 -0.129471 0.064366 -0.053985 32O 1f0 -0.013259 0.002414 0.025602 -0.015735 0.017785 -0.001624 32O 1f+1 0.007890 -0.004495 -0.014275 0.012403 -0.011720 0.005199 32O 1f-1 -0.013581 -0.011446 0.034561 -0.021390 0.020506 0.002999 32O 1f+2 0.007965 -0.001572 -0.017142 0.007117 -0.010538 -0.000461 32O 1f-2 -0.010395 0.006133 0.017032 -0.017575 0.008395 -0.013599 32O 1f+3 0.001266 -0.003534 -0.001837 0.001945 0.000923 0.002041 32O 1f-3 0.006605 -0.001051 -0.007742 0.010125 -0.009870 0.005221 33O 1s 0.001037 0.002357 -0.000527 -0.003979 0.002889 -0.000269 33O 2s 0.002916 0.007027 0.000687 -0.011375 0.004974 0.000636 33O 3s -0.004398 -0.061580 -0.056727 0.056100 0.052024 -0.047217 33O 4s 0.053639 0.166580 0.408507 0.041912 -0.546364 0.303697 33O 5s -1.638978 1.462826 0.515224 -2.046209 -0.204980 0.750366 33O 1pz -0.069637 0.063064 -0.050453 0.016585 0.052475 0.014217 33O 1px 0.043278 -0.010382 -0.060501 0.071416 0.035581 -0.014040 33O 1py -0.020994 -0.002588 0.023951 0.029909 -0.040077 -0.015013 33O 2pz -0.104796 0.154690 0.187632 -0.166729 -0.252331 0.146177 33O 2px 0.058179 -0.147630 -0.146121 0.097162 0.239024 -0.141513 33O 2py -0.006460 0.050765 0.000254 -0.054625 -0.014289 0.043527 33O 3pz -0.225315 1.256280 0.396962 0.239571 0.363773 0.676960 33O 3px 0.895260 -0.953879 -0.451111 0.721315 0.189930 -0.581914 33O 3py -0.204709 0.001859 0.047491 0.062113 -0.039580 0.268032 33O 1dz2 0.000171 -0.000065 0.001855 -0.002902 0.000126 0.000938 33O 1dxz -0.002797 -0.003723 0.002253 -0.001666 -0.008121 -0.000530 33O 1dyz 0.001307 -0.000084 0.000394 -0.005484 -0.004874 0.001530 33O 1dx2y2 -0.005834 0.001118 -0.001583 -0.001330 0.002932 -0.001329 33O 1dxy 0.001231 0.002233 0.000469 0.001612 0.002097 0.000152 33O 2dz2 -0.033389 0.125061 -0.056228 0.141494 0.245326 0.041092 33O 2dxz 0.069939 -0.331116 -0.165530 0.027851 -0.122112 -0.234577 33O 2dyz -0.107210 -0.151401 -0.099148 -0.150202 -0.076994 -0.029781 33O 2dx2y2 -0.352472 0.156713 0.068664 -0.227450 -0.067333 0.055989 33O 2dxy 0.131632 0.123062 -0.062194 0.076096 0.171927 -0.081018 33O 1f0 0.002888 -0.005128 0.004701 0.001605 0.001688 0.000351 33O 1f+1 0.006050 -0.004955 -0.001562 0.006198 0.009944 0.000416 33O 1f-1 0.000066 0.001034 0.005823 -0.000966 -0.008533 0.003673 33O 1f+2 -0.004723 0.009530 0.001322 -0.003615 -0.006768 0.004209 33O 1f-2 -0.001481 -0.001550 -0.003447 0.001861 0.007987 -0.000507 33O 1f+3 0.001430 0.002825 0.004120 -0.000860 -0.003877 0.003498 33O 1f-3 -0.001842 -0.000077 -0.000019 -0.001822 -0.000749 0.003216 34O 1s -0.000742 -0.000954 -0.003944 -0.004428 0.005293 -0.002138 34O 2s -0.000476 -0.001338 -0.011928 -0.009908 0.012097 -0.005418 34O 3s -0.035690 -0.033588 0.072915 -0.011760 0.012522 -0.015768 34O 4s 0.346935 0.322822 -0.097865 0.498083 -0.446028 0.221623 34O 5s -1.119623 0.111237 -1.711247 -1.516282 -0.004789 1.825649 34O 1pz -0.023995 0.039899 0.010630 0.016847 -0.001356 -0.015049 34O 1px -0.073990 0.005547 -0.049357 -0.055684 0.005307 0.063357 34O 1py 0.023181 0.053041 -0.072086 0.020852 0.028369 -0.009378 34O 2pz -0.005443 -0.077782 -0.016887 -0.070765 0.021293 0.034443 34O 2px 0.121201 0.146008 -0.195491 0.119090 -0.215766 0.229733 34O 2py 0.026176 -0.024416 0.131518 0.027629 0.040543 -0.105340 34O 3pz -0.012755 0.024885 0.121329 0.291036 -0.251882 -0.012036 34O 3px -0.535028 0.466043 -0.554220 -0.423483 -0.009541 1.419374 34O 3py -0.282886 -0.238739 -0.336563 0.099085 -0.012128 -0.530404 34O 1dz2 0.004447 -0.000732 0.000876 0.000348 -0.000081 0.000094 34O 1dxz 0.000074 -0.001661 -0.001781 0.000582 0.000754 0.000849 34O 1dyz -0.000009 -0.000050 0.003893 0.001841 -0.002717 -0.001440 34O 1dx2y2 -0.001583 -0.002780 0.002348 -0.003655 0.003959 0.000345 34O 1dxy -0.004187 -0.001453 0.003750 0.004668 -0.002807 -0.001727 34O 2dz2 0.273230 -0.015746 0.077908 0.121649 0.035007 -0.169628 34O 2dxz -0.128709 -0.057667 0.026009 0.148833 -0.052831 0.010417 34O 2dyz 0.103925 0.093122 0.032218 0.085077 -0.120929 0.082472 34O 2dx2y2 -0.116238 0.096664 -0.162250 -0.052161 0.033270 0.362958 34O 2dxy -0.068473 -0.042111 -0.051437 0.191374 -0.058318 -0.223057 34O 1f0 -0.001196 0.002083 0.000097 0.000312 0.001524 -0.001064 34O 1f+1 -0.008304 -0.004214 0.005820 -0.004192 0.009605 -0.002931 34O 1f-1 0.002263 0.001355 -0.003987 -0.001329 -0.004362 -0.000660 34O 1f+2 0.000730 -0.001810 0.000455 -0.001651 0.003216 -0.002947 34O 1f-2 -0.002213 0.001339 0.002968 -0.001270 0.004334 -0.006704 34O 1f+3 -0.002015 -0.000052 -0.000230 0.001765 0.000889 0.001939 34O 1f-3 -0.000118 -0.006464 -0.005111 0.000114 -0.012307 0.002942 35O 1s 0.000824 0.004577 0.004060 -0.003917 -0.001646 0.000559 35O 2s 0.001729 0.012811 0.008240 -0.011744 -0.001617 0.001987 35O 3s 0.006412 -0.036507 0.044405 0.071231 -0.049914 -0.022395 35O 4s -0.033329 -0.221067 -0.546249 0.000017 0.486485 0.095997 35O 5s -1.165113 1.191961 -0.178995 -1.983156 -1.184329 0.320453 35O 1pz 0.008227 -0.107661 0.003295 -0.034011 -0.066241 -0.005347 35O 1px -0.063773 0.035482 0.059339 -0.054950 -0.065210 0.014513 35O 1py -0.042351 0.000727 -0.015812 0.042967 0.018896 -0.036448 35O 2pz -0.057757 0.106773 0.001967 -0.078899 0.007651 0.049849 35O 2px -0.105608 0.012265 -0.351228 -0.183948 0.154719 0.046863 35O 2py -0.051900 0.043605 -0.105811 -0.187538 0.025907 0.079913 35O 3pz 0.528897 -0.740081 0.295747 0.246599 -0.168932 0.172364 35O 3px -0.281202 -0.092064 -0.198690 -1.257995 -0.623984 0.141627 35O 3py -0.211056 -0.301270 -0.091846 -0.313112 -0.210194 0.191215 35O 1dz2 -0.004963 0.004471 -0.004451 -0.003815 0.003235 -0.000246 35O 1dxz 0.000563 0.005507 0.004910 -0.001553 0.000750 0.001457 35O 1dyz -0.000128 0.007407 0.003967 -0.005634 0.001212 0.002871 35O 1dx2y2 0.001685 -0.005788 0.002951 0.004091 -0.005945 -0.001737 35O 1dxy -0.002130 0.001055 0.004633 -0.001889 -0.005165 0.000440 35O 2dz2 -0.062660 0.003760 -0.064365 -0.001096 -0.051855 -0.079747 35O 2dxz 0.164050 -0.091555 0.198322 0.023864 -0.170983 0.121035 35O 2dyz 0.060213 0.151543 0.079611 -0.082718 -0.104577 0.005813 35O 2dx2y2 -0.021778 -0.060251 0.118277 -0.153616 -0.233609 0.020919 35O 2dxy -0.284469 0.060727 0.014918 -0.191245 -0.217019 0.039611 35O 1f0 0.004833 -0.001712 0.002765 0.006578 -0.001435 0.001565 35O 1f+1 0.003690 0.008637 0.010403 0.009445 0.002890 0.002064 35O 1f-1 0.001826 0.002037 0.006617 0.004898 0.001701 0.002339 35O 1f+2 0.000963 0.000381 -0.001175 0.001466 -0.000681 -0.003302 35O 1f-2 -0.004700 0.004192 -0.002377 -0.009628 0.003085 0.004078 35O 1f+3 0.000244 0.003280 0.003669 0.002273 0.004086 -0.000508 35O 1f-3 0.000012 -0.001378 0.015032 0.006672 -0.010942 -0.001054 378 379 380 381 382 383 2.19498 2.20730 2.21417 2.22421 2.22767 2.23333 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000418 0.007777 -0.000393 0.001142 0.001272 0.000632 0Cu 2s 0.000645 -0.010365 0.000705 -0.004451 0.002420 -0.002076 0Cu 3s -0.004592 0.088136 -0.004163 0.008132 0.021305 0.005163 0Cu 4s -0.001340 -0.008180 -0.002829 0.039818 -0.054128 0.018623 0Cu 5s 0.038328 -0.680197 0.017556 -0.287214 0.556005 -0.153884 0Cu 6s -0.027921 0.309813 -0.033138 -0.113518 -0.020541 -0.288218 0Cu 1pz 0.025190 -0.000197 0.024046 -0.014370 0.032418 0.006909 0Cu 1px 0.009199 -0.043055 0.004780 0.017862 0.014022 0.019765 0Cu 1py 0.003092 -0.036702 0.027161 -0.000234 -0.013782 0.005043 0Cu 2pz -0.093101 0.000156 -0.082787 0.053081 -0.119095 -0.026822 0Cu 2px -0.033813 0.159947 -0.015678 -0.064894 -0.051360 -0.073651 0Cu 2py -0.012414 0.137125 -0.100803 0.000785 0.046259 -0.018080 0Cu 3pz 0.124560 0.006935 0.054553 -0.071992 0.149149 0.049769 0Cu 3px 0.043873 -0.225656 0.003463 0.080201 0.061248 0.107366 0Cu 3py 0.024375 -0.201506 0.135098 -0.000814 -0.019889 0.023089 0Cu 1dz2 -0.012472 -0.002544 0.027531 0.029682 -0.017449 0.020727 0Cu 1dxz -0.002266 0.011359 -0.038702 0.036444 0.033251 0.003618 0Cu 1dyz 0.011514 0.011762 -0.021279 0.003361 -0.001902 0.004651 0Cu 1dx2y2 -0.009365 -0.001888 -0.023710 -0.054608 0.022813 -0.016617 0Cu 1dxy 0.011128 -0.023369 0.020515 -0.011863 0.017503 -0.018332 0Cu 2dz2 0.007674 0.010723 -0.017009 0.008240 0.002140 0.006251 0Cu 2dxz -0.004417 0.011758 0.017040 0.012703 -0.007879 -0.001771 0Cu 2dyz 0.033805 -0.003212 -0.010015 0.001069 0.002579 0.004798 0Cu 2dx2y2 0.002003 -0.020607 0.007517 -0.019013 0.001833 -0.005281 0Cu 2dxy 0.011708 0.005209 -0.005403 -0.003515 -0.006190 -0.006049 0Cu 3dz2 -0.057582 -0.045725 0.015353 -0.198654 0.092166 -0.144190 0Cu 3dxz 0.032306 -0.087435 0.062169 -0.243177 -0.107612 -0.005593 0Cu 3dyz -0.423356 -0.034384 0.217038 -0.024089 0.024937 -0.075332 0Cu 3dx2y2 -0.002712 0.096053 0.063685 0.388010 -0.111177 0.110513 0Cu 3dxy -0.189658 0.101312 -0.048161 0.084786 -0.043946 0.138468 0Cu 4pz 0.003473 -0.001693 0.290371 0.102236 0.345444 -0.389248 0Cu 4px -0.015309 0.242402 0.045544 -0.046908 0.155376 -0.229259 0Cu 4py 0.103271 0.534344 0.315425 0.148973 -0.211395 -0.253527 0Cu 4dz2 0.283992 0.066940 0.004405 -0.372762 0.158771 -0.089871 0Cu 4dxz -0.173583 0.616409 -0.277401 -0.356224 -0.057406 -0.391446 0Cu 4dyz 0.450340 -0.217363 -0.173535 -0.108398 0.005612 -0.021194 0Cu 4dx2y2 0.024341 -0.449473 0.015878 0.690805 -0.394074 0.454532 0Cu 4dxy 0.134149 0.179817 -0.285756 0.267727 -0.362143 0.307587 0Cu 1f0 0.003372 -0.001295 0.001876 0.000954 0.001890 -0.002024 0Cu 1f+1 -0.002860 -0.000070 -0.000761 -0.000333 0.000883 -0.001565 0Cu 1f-1 0.005294 -0.000083 -0.006344 -0.000581 0.003141 -0.000827 0Cu 1f+2 0.003170 -0.000829 0.007259 0.000566 0.002887 -0.002076 0Cu 1f-2 -0.007185 -0.000996 0.003065 0.000910 0.006576 -0.002591 0Cu 1f+3 0.000200 0.001335 -0.003624 -0.001821 -0.001489 0.000993 0Cu 1f-3 0.004965 -0.001351 -0.001098 0.000746 0.000428 -0.001241 1Cu 1s -0.000253 -0.007901 -0.000408 -0.000561 0.001290 -0.000842 1Cu 2s 0.000230 0.009860 0.000672 0.004646 0.001722 0.001513 1Cu 3s -0.003048 -0.090675 -0.004419 0.000072 0.020394 -0.008956 1Cu 4s 0.001317 0.015657 -0.002366 -0.054008 -0.044883 -0.008166 1Cu 5s -0.003044 0.618632 0.012436 0.484164 0.495540 0.055103 1Cu 6s 0.043714 -0.307780 -0.014418 0.113152 -0.025020 0.300739 1Cu 1pz -0.009085 -0.001546 -0.020207 -0.025860 -0.025898 0.019205 1Cu 1px -0.000398 -0.042940 -0.002434 0.016542 -0.016728 0.026308 1Cu 1py -0.009803 -0.039179 -0.029050 0.003531 0.011509 -0.002864 1Cu 2pz 0.032975 0.005189 0.068695 0.095069 0.095095 -0.071802 1Cu 2px 0.000956 0.159576 0.006953 -0.059914 0.061160 -0.097576 1Cu 2py 0.037401 0.146498 0.108043 -0.012063 -0.037954 0.009825 1Cu 3pz -0.036379 0.000037 -0.035929 -0.122284 -0.116349 0.103899 1Cu 3px 0.004159 -0.225310 0.008843 0.073578 -0.072863 0.135789 1Cu 3py -0.059523 -0.215467 -0.146128 0.006839 0.009860 -0.001955 1Cu 1dz2 -0.009437 0.003222 0.026444 -0.031988 -0.015319 -0.025870 1Cu 1dxz -0.010285 -0.012951 -0.036828 -0.036315 0.044802 0.002405 1Cu 1dyz 0.012189 -0.011304 -0.021698 -0.005155 -0.000332 -0.000047 1Cu 1dx2y2 -0.015475 0.001654 -0.024136 0.060187 0.012810 0.017119 1Cu 1dxy 0.007283 0.021137 0.021735 0.011303 0.016053 0.020320 1Cu 2dz2 0.003772 -0.010807 -0.017158 -0.008649 0.003513 -0.001076 1Cu 2dxz 0.002177 -0.010461 0.017530 -0.009953 -0.005396 -0.002602 1Cu 2dyz 0.031547 0.003348 -0.009603 -0.001665 0.002213 -0.001986 1Cu 2dx2y2 0.004151 0.019959 0.007615 0.017140 -0.001913 0.002734 1Cu 2dxy 0.010140 -0.005032 -0.005246 0.002376 -0.005667 0.007744 1Cu 3dz2 -0.063352 0.043232 0.016650 0.224536 0.072521 0.122233 1Cu 3dxz 0.045560 0.087495 0.059030 0.225848 -0.180103 0.013773 1Cu 3dyz -0.414932 0.032415 0.220866 0.049723 0.020269 0.015793 1Cu 3dx2y2 0.019377 -0.091803 0.069330 -0.407235 -0.037498 -0.102489 1Cu 3dxy -0.174522 -0.093799 -0.058057 -0.077813 -0.043842 -0.164084 1Cu 4pz -0.229172 0.002104 -0.311630 -0.024439 -0.447030 -0.266276 1Cu 4px -0.090451 0.241876 -0.059518 -0.056931 -0.166417 -0.166615 1Cu 4py -0.024502 0.543638 -0.326135 0.194975 0.139566 -0.339195 1Cu 4dz2 0.231978 -0.065751 -0.046492 0.429577 0.059369 0.052471 1Cu 4dxz -0.061014 -0.627740 -0.194263 0.335239 -0.083429 0.502580 1Cu 4dyz 0.644750 0.205568 -0.173307 0.045849 0.030703 0.149796 1Cu 4dx2y2 0.154680 0.457914 0.034191 -0.824633 -0.218845 -0.341017 1Cu 4dxy 0.087781 -0.176533 -0.314390 -0.386337 -0.328516 -0.180712 1Cu 1f0 -0.003338 -0.001387 -0.001984 0.000311 -0.002582 -0.001300 1Cu 1f+1 0.003692 -0.000022 0.000813 -0.000344 -0.001216 -0.001475 1Cu 1f-1 -0.004870 0.000039 0.006518 -0.000914 -0.003498 -0.000526 1Cu 1f+2 -0.004209 -0.000879 -0.007589 -0.000405 -0.003018 -0.000748 1Cu 1f-2 0.007074 -0.000934 -0.003296 -0.000570 -0.007108 -0.000337 1Cu 1f+3 0.000378 0.001457 0.003936 -0.001107 0.001967 0.000007 1Cu 1f-3 -0.005208 -0.001345 0.000876 0.000739 -0.000725 -0.001158 2C 1s -0.001948 0.001539 0.001826 0.002955 0.000332 -0.003770 2C 2s -0.016672 0.010650 0.008170 0.006086 0.000496 0.006982 2C 3s 0.183602 -0.192145 -0.086113 -0.060686 0.044797 -0.074821 2C 4s -0.542202 0.856804 0.243820 0.099977 -0.344333 0.350421 2C 5s 3.567455 -1.621661 -0.368811 0.831914 -0.906815 -5.351484 2C 1pz 0.054068 -0.030935 -0.008828 -0.027092 -0.049020 0.076310 2C 1px 0.052687 0.062937 -0.074039 0.005107 0.045741 -0.080573 2C 1py -0.122716 0.005227 0.019002 -0.074143 0.058379 0.235509 2C 2pz -0.476700 0.597609 0.131339 -0.021340 -0.111177 0.416735 2C 2px -0.208853 -0.059021 0.116185 -0.054020 -0.118753 0.336175 2C 2py 0.130420 0.316032 -0.029701 0.112546 -0.325717 -0.238636 2C 3pz 0.871479 -0.421120 -0.019559 0.249821 -0.231239 -1.111761 2C 3px 0.141449 0.007014 -0.123796 -0.141232 0.030929 -0.401507 2C 3py 0.489105 -0.179532 -0.091623 0.059321 -0.179928 -0.708507 2C 1dz2 -0.042076 0.037888 0.040616 0.019288 0.002682 0.018545 2C 1dxz -0.033177 -0.037695 -0.043698 -0.042279 0.040000 0.010904 2C 1dyz 0.015120 0.011173 0.010912 0.034330 -0.006548 -0.048752 2C 1dx2y2 0.013369 0.015384 0.017580 0.022508 0.007029 0.018871 2C 1dxy -0.001093 -0.031095 -0.074214 -0.061215 0.004577 -0.046196 2C 2dz2 -0.068325 0.081294 -0.071123 -0.076684 0.027845 0.080180 2C 2dxz -0.054189 0.144297 0.213785 0.108447 -0.172962 0.171271 2C 2dyz 0.044605 0.086892 -0.116166 -0.057870 -0.055142 -0.011140 2C 2dx2y2 -0.066425 -0.070205 -0.122046 -0.084382 0.102162 -0.043050 2C 2dxy -0.008611 0.139675 0.359738 0.233590 -0.195407 0.142506 2C 1f0 0.010359 0.006006 0.035154 0.049343 0.024118 -0.003045 2C 1f+1 -0.028262 0.004728 -0.027964 -0.030721 -0.021692 0.010794 2C 1f-1 -0.028060 0.009101 0.001356 -0.027876 -0.014780 -0.006640 2C 1f+2 -0.025818 -0.027064 -0.016402 -0.031784 -0.000198 -0.009402 2C 1f-2 0.072228 -0.067131 -0.040306 0.015249 0.025106 -0.110682 2C 1f+3 -0.101642 0.064541 0.019666 -0.006857 0.013376 0.168087 2C 1f-3 0.108092 -0.039870 -0.016759 0.033150 -0.007774 -0.140461 3C 1s 0.001206 0.000430 -0.001265 -0.000954 0.001462 -0.002423 3C 2s 0.009392 -0.009334 -0.008037 0.005350 -0.007150 -0.010481 3C 3s -0.080864 0.165065 0.090784 -0.089680 0.128695 0.088536 3C 4s 0.153676 -0.741341 -0.286998 0.399262 -0.621391 -0.116459 3C 5s -2.506325 2.366093 0.727164 -3.043408 3.204670 1.256525 3C 1pz 0.169834 -0.027617 0.026954 0.137556 -0.016646 0.028267 3C 1px -0.022018 0.039421 -0.097286 -0.010597 -0.138513 -0.032951 3C 1py 0.086173 0.045812 -0.018349 0.013894 0.032479 -0.011200 3C 2pz -0.423507 -0.335757 -0.097125 -0.156046 -0.235974 -0.033515 3C 2px 0.052236 -0.331548 0.088690 0.147085 0.199462 0.059979 3C 2py -0.278243 0.446542 0.194204 -0.343341 0.548099 0.059162 3C 3pz -0.266261 0.140052 0.154606 -0.241785 0.455809 0.226980 3C 3px -0.336763 0.265370 0.007948 -0.459078 0.068910 -0.010436 3C 3py 0.584698 -0.590996 -0.157263 0.639395 -0.730082 -0.282643 3C 1dz2 -0.001784 0.009493 0.020621 0.034370 0.044469 0.016991 3C 1dxz -0.008845 -0.031612 -0.021194 -0.066711 -0.047650 -0.005643 3C 1dyz 0.011527 -0.014676 -0.026749 -0.001240 -0.033542 -0.000345 3C 1dx2y2 -0.053033 -0.021203 -0.015290 -0.058455 -0.024675 -0.004088 3C 1dxy 0.002240 0.027769 0.047419 0.028416 0.014343 0.003923 3C 2dz2 -0.186091 -0.052730 -0.212253 -0.265300 -0.184764 -0.053690 3C 2dxz 0.053983 0.032679 0.261376 0.271131 0.288281 0.078566 3C 2dyz 0.181460 0.159807 0.120402 0.113134 0.239322 0.019159 3C 2dx2y2 0.031865 0.167918 0.198884 0.086810 0.321236 0.041626 3C 2dxy -0.037725 0.022081 -0.136599 -0.166383 -0.135348 -0.031001 3C 1f0 -0.036366 0.037192 0.030485 -0.060491 0.010476 -0.007238 3C 1f+1 -0.087226 0.126706 0.036566 -0.076144 0.121825 0.026375 3C 1f-1 -0.011435 0.035042 -0.005457 -0.020944 0.056510 0.016002 3C 1f+2 0.012147 -0.069564 -0.038884 0.029207 -0.083702 -0.031998 3C 1f-2 0.006535 0.026512 0.036481 -0.025039 0.031108 0.002670 3C 1f+3 -0.020578 0.008008 0.028823 -0.083007 -0.031566 0.003345 3C 1f-3 -0.021483 0.025285 0.007330 -0.042939 0.032119 0.021446 4C 1s -0.006273 -0.015329 0.000212 -0.004557 0.011969 0.001106 4C 2s -0.020748 -0.052496 0.001520 -0.015956 0.040042 0.007858 4C 3s 0.437833 0.117425 -0.109700 -0.034385 -0.396831 0.007722 4C 4s -1.540137 1.718830 0.520043 1.122325 0.684795 -1.144801 4C 5s -2.916001 2.283750 1.026915 0.033031 0.040259 2.636169 4C 1pz 0.200993 0.035346 -0.045798 0.053137 -0.150987 -0.345897 4C 1px 0.184128 -0.263655 -0.016525 0.145634 0.252147 0.057178 4C 1py 0.280441 -0.047930 -0.051058 0.082311 -0.015002 -0.257104 4C 2pz -0.898356 0.911984 0.430983 0.219696 0.364197 0.604098 4C 2px -0.771724 0.877265 -0.318064 -0.211583 -1.177366 0.126643 4C 2py -1.072446 0.780595 0.161778 0.028702 -0.177436 0.549104 4C 3pz 1.038287 -0.228964 0.516357 0.474968 -0.742451 -2.600848 4C 3px 0.273718 -0.538602 -0.106634 0.647207 0.028131 0.028075 4C 3py 0.929002 -0.211222 0.258343 0.533188 -0.416237 -1.653302 4C 1dz2 0.022137 0.000671 -0.012853 0.016638 0.005533 -0.020635 4C 1dxz -0.004990 0.041836 0.017246 -0.024572 -0.037455 -0.050357 4C 1dyz -0.021862 0.002216 0.015464 0.022901 0.012212 -0.051089 4C 1dx2y2 0.001972 -0.020069 0.019202 -0.019981 0.018280 0.049446 4C 1dxy -0.030885 0.013283 -0.013989 -0.041092 -0.022960 -0.018738 4C 2dz2 -0.024713 -0.491244 -0.156164 -0.165003 0.625290 0.025050 4C 2dxz -0.189687 -0.040379 0.293625 0.058323 -0.478508 0.290850 4C 2dyz 0.027614 -0.215117 0.125387 0.150083 0.106765 -0.162094 4C 2dx2y2 -0.284918 0.557675 0.277656 0.194238 -0.223430 0.206125 4C 2dxy -0.280870 0.349143 -0.001128 -0.023833 -0.292993 0.004193 4C 1f0 -0.028037 0.006742 0.037286 -0.005567 -0.004641 0.043069 4C 1f+1 -0.001565 -0.040203 -0.028601 -0.034677 0.034362 0.042080 4C 1f-1 0.061986 -0.011364 -0.010715 0.008984 -0.021715 -0.079486 4C 1f+2 -0.068295 0.022303 0.002129 -0.016272 0.021538 0.021506 4C 1f-2 0.017570 -0.046469 -0.025352 0.004131 0.022680 -0.024973 4C 1f+3 0.016163 -0.001010 -0.007666 -0.019770 -0.019432 -0.015952 4C 1f-3 -0.008805 -0.025654 -0.000880 -0.028898 -0.009956 -0.014836 5C 1s 0.015219 0.014638 0.001350 0.002575 0.012139 0.003573 5C 2s 0.051209 0.049047 0.004096 0.008857 0.039117 0.011636 5C 3s -0.608543 -0.340267 0.081073 -0.057020 -0.238435 0.056496 5C 4s 1.256273 0.083112 -0.575254 -0.313515 0.078903 -0.871506 5C 5s 1.734575 -2.083360 -1.243774 1.552614 -2.263052 -0.893715 5C 1pz -0.233492 0.107167 0.150410 -0.197945 0.057530 0.011166 5C 1px -0.091814 -0.160007 -0.287623 0.069258 0.182199 0.114205 5C 1py 0.212271 -0.136440 -0.132501 0.181302 -0.118499 0.038400 5C 2pz 0.667582 -0.532145 -0.588739 0.433733 -0.443654 -0.185245 5C 2px 0.258685 0.090371 0.846836 0.031849 -0.453568 -0.246882 5C 2py -0.651357 0.835485 0.615329 -0.477559 0.793754 0.226417 5C 3pz -0.623292 0.904988 -0.028492 -1.037349 0.848731 0.152909 5C 3px -0.423390 -0.126438 -0.445398 -0.100955 0.548335 0.581048 5C 3py 0.732216 -0.837477 0.114102 1.489055 -1.371878 -0.393023 5C 1dz2 -0.003760 -0.016244 -0.029137 0.014433 0.003640 -0.016382 5C 1dxz -0.010079 -0.003403 0.036979 -0.038295 -0.032135 -0.019077 5C 1dyz -0.030236 -0.000868 0.025575 -0.012980 -0.021147 -0.002358 5C 1dx2y2 0.023064 0.016299 0.028493 -0.006581 -0.030286 -0.027771 5C 1dxy -0.000345 -0.024870 -0.036505 0.040432 0.000250 0.013647 5C 2dz2 -0.239391 0.026991 -0.025387 -0.043095 0.160012 0.094811 5C 2dxz -0.152792 0.286401 0.174469 -0.248663 0.102723 -0.015500 5C 2dyz 0.003756 -0.080612 0.349510 0.240482 0.041730 0.111621 5C 2dx2y2 -0.170490 -0.244605 0.284999 0.097042 -0.031948 -0.026664 5C 2dxy -0.365987 -0.482180 -0.837572 -0.378588 -0.766964 -0.088884 5C 1f0 0.035859 -0.013825 -0.029113 0.043349 -0.015110 0.005029 5C 1f+1 0.013340 0.011197 0.029802 -0.018960 -0.005517 0.000808 5C 1f-1 0.060520 -0.002109 -0.025304 0.028999 -0.000648 0.001676 5C 1f+2 0.026118 -0.041925 -0.026174 0.016687 -0.031334 -0.006172 5C 1f-2 0.033109 -0.000953 0.015481 0.000336 -0.051955 -0.024920 5C 1f+3 -0.028691 0.005895 -0.014879 -0.033392 -0.012025 0.010339 5C 1f-3 -0.020480 -0.029182 -0.040587 -0.031831 -0.013191 -0.013463 6C 1s 0.005998 -0.015094 0.000309 0.001575 0.010723 -0.005424 6C 2s 0.019454 -0.050552 0.000478 0.004540 0.034283 -0.017573 6C 3s -0.484833 0.357827 0.053835 -0.020581 -0.247444 -0.045119 6C 4s 1.972326 -0.129221 -0.241304 0.243073 0.358264 1.002825 6C 5s 2.949505 2.078625 -0.857388 -2.083787 -1.811633 1.458764 6C 1pz 0.214429 0.108226 -0.139996 -0.188102 -0.030875 0.021454 6C 1px 0.111432 -0.164770 0.305639 0.022724 -0.204972 0.146601 6C 1py -0.223144 -0.137685 0.123298 0.184761 0.109713 0.018129 6C 2pz -0.885660 -0.544562 0.492333 0.491282 0.340474 -0.257560 6C 2px -0.588738 0.110047 -0.941132 0.188287 0.411231 -0.433335 6C 2py 1.168705 0.850364 -0.469127 -0.620642 -0.658801 0.387152 6C 3pz 0.640973 0.909395 0.081248 -1.020416 -0.708120 0.080633 6C 3px 0.419238 -0.116654 0.522605 -0.090233 -0.581434 0.519101 6C 3py -0.893669 -0.842417 -0.243842 1.469714 1.158605 -0.263900 6C 1dz2 0.002788 0.016733 -0.027808 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-0.002334 32O 2pz -0.160464 0.022548 -0.395904 0.125118 0.107304 0.036832 32O 2px -0.041231 0.099760 -0.126527 -0.216912 0.206227 -0.031375 32O 2py -0.011879 -0.099397 0.002272 0.104334 -0.178827 0.002753 32O 3pz 0.118069 0.027406 0.132674 -0.222860 -0.112487 -0.063310 32O 3px 0.031652 -0.092106 0.045428 0.405406 -0.131509 0.141994 32O 3py -0.056203 -0.197213 -0.103684 -0.046798 -0.160402 -0.030804 32O 1dz2 0.002164 -0.000484 0.001528 -0.005538 0.001552 0.000394 32O 1dxz -0.003831 0.003175 -0.000903 -0.004371 -0.000026 -0.003893 32O 1dyz 0.002795 -0.000455 0.005163 -0.002713 -0.001235 0.000045 32O 1dx2y2 -0.001889 -0.002923 0.000063 0.004965 -0.002168 0.001473 32O 1dxy 0.000367 -0.000647 -0.000841 0.005505 -0.003797 -0.000559 32O 2dz2 -0.039340 -0.020063 -0.124920 0.007268 0.022700 0.016540 32O 2dxz 0.056797 -0.010366 0.193872 -0.115975 -0.129166 -0.069520 32O 2dyz 0.070827 0.057233 0.163268 -0.040441 -0.027252 -0.029494 32O 2dx2y2 0.025540 0.160559 0.110253 0.262013 0.046234 0.066532 32O 2dxy 0.007742 -0.009257 0.022205 0.070890 -0.105540 -0.015027 32O 1f0 -0.003544 -0.008772 -0.003497 0.006200 -0.013824 -0.002570 32O 1f+1 -0.002316 0.006727 -0.001001 -0.002112 0.008560 0.000345 32O 1f-1 -0.008023 -0.006867 -0.013892 0.017421 -0.010238 0.000162 32O 1f+2 0.003549 0.005107 0.004745 -0.002141 0.008177 0.002959 32O 1f-2 0.007474 -0.008156 0.014239 0.008026 -0.014658 0.000692 32O 1f+3 -0.002049 0.000496 -0.001429 0.002406 0.001350 0.001518 32O 1f-3 -0.004532 0.004768 -0.010116 -0.000625 0.007070 -0.001661 33O 1s 0.003647 0.002307 -0.004732 -0.001748 -0.001647 -0.001848 33O 2s 0.010723 0.003852 -0.012285 -0.005837 -0.007371 -0.002729 33O 3s -0.042359 0.027359 0.024450 0.042345 0.088106 -0.035731 33O 4s -0.119286 -0.397232 0.347435 -0.226910 -0.347755 0.306457 33O 5s 0.118560 1.896877 -1.806288 0.899800 -0.971237 -0.501630 33O 1pz -0.009816 0.050901 -0.047817 0.028462 0.063526 -0.022329 33O 1px -0.007402 -0.088118 0.005707 0.009201 -0.009180 0.069199 33O 1py 0.012993 -0.027358 0.055698 -0.096642 0.061384 -0.035735 33O 2pz -0.018083 -0.010089 -0.055987 0.039024 -0.281195 0.115084 33O 2px 0.015290 0.114197 0.014048 -0.003567 0.267203 -0.181481 33O 2py -0.015192 0.056149 -0.108063 0.114221 -0.106249 0.057258 33O 3pz -0.233903 0.848569 -0.224553 -0.026547 0.209127 -0.590278 33O 3px -0.125020 -0.913555 0.637466 -0.172833 0.637985 0.318494 33O 3py -0.071734 0.138865 0.411496 -0.307067 0.273979 -0.164553 33O 1dz2 0.001358 0.004238 -0.001323 0.001417 -0.000562 -0.004081 33O 1dxz -0.000378 -0.006185 0.001524 0.000725 -0.011400 0.008121 33O 1dyz -0.002335 0.006258 -0.005554 0.001096 -0.003910 0.001180 33O 1dx2y2 0.001604 0.002015 0.003567 -0.002978 0.006506 -0.005035 33O 1dxy -0.001547 -0.000339 0.000617 -0.000410 -0.002289 -0.000891 33O 2dz2 -0.009406 0.143093 -0.182866 0.175505 0.156880 -0.041753 33O 2dxz 0.126180 -0.382529 0.143967 -0.101313 -0.133481 0.275664 33O 2dyz 0.028259 0.173178 -0.097234 0.025659 0.002814 -0.002017 33O 2dx2y2 0.116287 0.199298 -0.043259 -0.032000 -0.021119 -0.077018 33O 2dxy 0.017208 -0.047634 -0.099211 0.081300 -0.068857 -0.046329 33O 1f0 -0.002008 0.001654 0.007303 0.001024 0.002082 -0.010114 33O 1f+1 -0.001734 0.007406 -0.001333 -0.002690 0.009922 -0.005977 33O 1f-1 -0.004907 -0.001523 -0.004260 0.006560 -0.007823 0.005389 33O 1f+2 0.008824 -0.008543 -0.000897 -0.003116 -0.010414 0.011483 33O 1f-2 -0.003286 0.003951 0.003050 -0.004472 0.006608 0.000672 33O 1f+3 -0.002856 -0.003349 0.003233 -0.002342 -0.006788 0.002314 33O 1f-3 0.000395 0.005200 -0.001465 -0.000284 0.000407 0.006137 34O 1s -0.002705 -0.001120 0.003449 0.000411 0.000492 0.002011 34O 2s -0.009872 -0.001600 0.006527 0.002123 0.001816 0.005648 34O 3s 0.091857 -0.020654 0.050059 -0.039983 -0.010446 -0.013535 34O 4s -0.254891 0.221083 -0.629641 0.285054 -0.052280 0.011056 34O 5s -1.161535 -0.603232 0.241805 -0.309087 0.007232 -0.857653 34O 1pz 0.001752 0.049114 -0.003680 0.059421 -0.054001 0.073973 34O 1px -0.008179 -0.045788 0.047892 0.015204 -0.048257 0.022864 34O 1py -0.041500 0.024138 -0.058478 0.002902 -0.100864 0.024687 34O 2pz 0.002731 -0.064631 0.005721 -0.071904 0.111111 -0.068160 34O 2px -0.289359 0.107810 -0.368483 0.062338 0.084219 -0.157008 34O 2py 0.103991 -0.004736 0.108088 -0.001785 -0.010443 0.061598 34O 3pz 0.073240 -0.101309 0.001888 0.397374 -0.217001 0.210392 34O 3px -0.712913 -0.640906 -0.004577 0.345447 -0.178843 -0.261380 34O 3py -0.384560 0.381980 -0.277593 -0.155034 -0.166525 -0.114640 34O 1dz2 0.001610 0.002169 -0.004570 -0.004193 0.005165 0.000836 34O 1dxz -0.002595 -0.001961 -0.003155 -0.000083 0.000834 -0.001655 34O 1dyz 0.000293 0.003833 0.004411 -0.001119 -0.001545 0.001076 34O 1dx2y2 0.006243 -0.003414 0.009648 0.000868 -0.002168 0.004624 34O 1dxy -0.000391 0.004585 -0.006025 0.002190 -0.000479 -0.000104 34O 2dz2 0.147186 0.127767 -0.149924 -0.089491 -0.002364 0.096799 34O 2dxz -0.047266 -0.032869 -0.075273 0.087519 -0.068720 0.077739 34O 2dyz 0.024254 0.044226 -0.010568 0.038315 0.031804 -0.003071 34O 2dx2y2 -0.064171 -0.179908 0.020819 0.095348 -0.172562 0.031148 34O 2dxy -0.173086 0.235710 -0.254207 0.155478 -0.231596 0.073730 34O 1f0 -0.004798 -0.001066 0.002667 0.003959 -0.005271 0.003785 34O 1f+1 0.008600 -0.008236 0.012908 -0.001339 -0.000104 0.004775 34O 1f-1 -0.007664 0.002454 -0.001737 -0.000671 0.002222 -0.001624 34O 1f+2 -0.000018 0.002366 0.002462 -0.003869 -0.002058 0.002101 34O 1f-2 0.002474 0.002223 0.006972 0.002346 -0.009883 0.006043 34O 1f+3 0.008971 -0.005196 0.004466 -0.005020 -0.007094 0.004020 34O 1f-3 -0.007714 0.009601 -0.008816 -0.002442 0.006635 -0.005252 35O 1s 0.002900 -0.004025 0.001644 0.000407 -0.002993 0.000441 35O 2s 0.011336 -0.008580 0.002502 0.000606 -0.006019 0.003335 35O 3s -0.110539 -0.049607 0.033497 -0.010126 -0.041776 -0.049606 35O 4s 0.324319 0.578892 -0.303793 0.093070 0.525996 0.258145 35O 5s 1.061714 1.363579 -0.104452 0.697945 0.525989 -0.722781 35O 1pz -0.036131 0.008951 0.041147 -0.004303 -0.007188 -0.000100 35O 1px -0.028147 -0.004225 -0.003704 0.048229 -0.026505 -0.029092 35O 1py -0.041159 0.029981 -0.049661 0.087382 -0.044350 0.015628 35O 2pz 0.082069 0.077495 -0.015573 0.003333 0.073298 -0.029727 35O 2px 0.352293 0.393352 -0.116750 0.035061 0.340022 0.060824 35O 2py 0.210785 0.183330 0.021281 -0.065426 0.221692 -0.019498 35O 3pz -0.527416 0.177212 0.234537 0.176525 -0.193949 0.065146 35O 3px 0.482548 0.926506 -0.003840 0.699732 0.279197 -0.384356 35O 3py -0.093261 0.450399 -0.267503 0.704401 -0.025697 0.053125 35O 1dz2 0.008387 0.001607 -0.002148 -0.000693 0.004099 0.001821 35O 1dxz 0.002029 -0.002132 0.001710 -0.000499 -0.004951 -0.003637 35O 1dyz 0.002375 -0.002442 0.006031 -0.001035 0.002411 -0.002658 35O 1dx2y2 -0.007083 -0.002935 -0.003237 0.006367 -0.007443 -0.000035 35O 1dxy -0.004664 -0.003097 0.001453 0.006511 -0.004784 -0.001109 35O 2dz2 0.151140 -0.170501 0.028082 -0.198244 -0.066409 0.140435 35O 2dxz -0.119752 0.036264 0.179414 -0.089208 -0.053197 -0.100894 35O 2dyz -0.046207 -0.123155 0.141689 -0.064876 -0.018142 -0.128115 35O 2dx2y2 0.012733 0.065547 0.034175 0.151193 -0.111678 -0.092183 35O 2dxy -0.029494 0.137172 -0.062726 0.250953 -0.026531 -0.021111 35O 1f0 -0.002274 -0.006237 0.002083 0.002504 -0.003691 0.002985 35O 1f+1 -0.010779 -0.005794 -0.002585 0.005101 -0.003656 -0.011142 35O 1f-1 -0.008694 -0.001426 0.001143 0.001260 0.002681 -0.003584 35O 1f+2 -0.000710 -0.000878 -0.005836 0.002339 -0.005142 -0.002728 35O 1f-2 0.012190 0.009931 -0.000404 -0.007552 0.006378 -0.000749 35O 1f+3 -0.003754 -0.001778 0.004618 -0.000447 -0.003507 -0.008665 35O 1f-3 -0.017137 -0.015202 0.006212 0.000299 -0.012379 -0.001541 384 385 386 387 388 389 2.23447 2.23896 2.24589 2.24862 2.25303 2.26448 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000030 -0.001284 0.000766 -0.008853 0.001488 0.000868 0Cu 2s 0.000585 -0.000195 0.002628 -0.001928 -0.003158 -0.000793 0Cu 3s 0.000503 -0.017749 0.014779 -0.123317 0.014922 0.010421 0Cu 4s -0.011038 0.024371 -0.048627 0.183351 0.015430 -0.007461 0Cu 5s -0.074498 -0.300763 0.470058 -1.997494 -0.207399 -0.030535 0Cu 6s 0.344149 0.052772 -0.245693 0.582558 0.221963 0.211192 0Cu 1pz 0.011872 -0.021950 -0.024708 0.003194 0.014019 -0.000556 0Cu 1px -0.017519 -0.002492 0.000737 0.021590 -0.007906 -0.006799 0Cu 1py -0.022487 0.026808 0.002798 -0.000609 0.031688 0.000372 0Cu 2pz -0.044224 0.080535 0.091120 -0.013357 -0.049061 0.002245 0Cu 2px 0.064909 0.010033 -0.003053 -0.073771 0.029350 0.025620 0Cu 2py 0.084468 -0.097355 -0.010462 0.001359 -0.115805 -0.000980 0Cu 3pz 0.066665 -0.101281 -0.117769 0.030916 0.039224 -0.007384 0Cu 3px -0.090451 -0.019336 0.007504 0.043595 -0.039490 -0.041831 0Cu 3py -0.127940 0.111739 0.014258 0.006395 0.139489 -0.000174 0Cu 1dz2 0.000179 -0.018896 -0.002530 0.023274 -0.019532 0.048886 0Cu 1dxz -0.023328 0.051040 0.015198 0.026169 0.023211 0.008215 0Cu 1dyz -0.011627 0.011966 -0.018678 0.004762 0.027319 0.000707 0Cu 1dx2y2 0.012437 -0.006559 -0.014668 -0.038876 0.026216 0.024834 0Cu 1dxy 0.020760 0.036151 0.047043 -0.016950 -0.021239 0.026197 0Cu 2dz2 0.000291 0.019280 -0.008967 -0.008592 0.002571 -0.009489 0Cu 2dxz -0.008537 -0.018963 -0.008192 -0.002397 0.000471 0.002510 0Cu 2dyz -0.000568 0.028980 -0.025664 -0.008655 -0.028605 0.015917 0Cu 2dx2y2 0.001075 -0.000225 0.003677 0.008389 -0.016804 -0.003745 0Cu 2dxy 0.002116 0.006328 -0.024616 0.001129 0.003347 -0.008477 0Cu 3dz2 -0.001352 -0.100486 0.117352 -0.080402 0.093258 -0.200623 0Cu 3dxz 0.172387 -0.090706 0.001223 -0.168900 -0.104130 -0.039930 0Cu 3dyz 0.055122 -0.346814 0.340802 0.047333 0.132228 -0.243839 0Cu 3dx2y2 -0.073656 0.024454 0.038047 0.217667 0.010568 -0.089183 0Cu 3dxy -0.111766 -0.240773 -0.019717 0.117197 0.089994 -0.121804 0Cu 4pz -0.442919 -0.116306 -0.165545 -0.102958 0.287235 0.119215 0Cu 4px 0.028709 0.036472 -0.030045 0.644088 -0.094383 0.195526 0Cu 4py 0.353005 0.310602 0.057201 -0.023636 0.307151 -0.171772 0Cu 4dz2 0.299837 -0.028027 -0.280338 -0.298599 -0.127289 0.864689 0Cu 4dxz 0.273185 0.209829 0.263832 -0.581354 0.127798 -0.037904 0Cu 4dyz -0.067702 0.862492 -0.446458 -0.057510 0.036875 1.602155 0Cu 4dx2y2 -0.675840 0.393449 -0.206911 0.690608 0.279623 0.010775 0Cu 4dxy -0.095640 0.313675 -0.174761 -0.045733 -0.128785 0.576611 0Cu 1f0 -0.000985 0.000197 -0.002012 0.001627 -0.000841 0.000786 0Cu 1f+1 -0.000413 -0.000506 0.002734 -0.000353 0.000172 -0.000593 0Cu 1f-1 -0.002659 0.000732 -0.000998 0.000780 -0.006051 -0.000299 0Cu 1f+2 0.001475 0.000231 -0.000911 0.000006 0.000738 0.001183 0Cu 1f-2 -0.000754 -0.005253 0.004081 0.002556 0.001815 -0.002259 0Cu 1f+3 -0.000151 0.001830 0.001364 -0.002076 -0.001526 0.000814 0Cu 1f-3 0.001198 0.001746 -0.001242 -0.001047 -0.003616 0.001040 1Cu 1s -0.000537 -0.001309 0.000563 -0.008975 0.001638 -0.000194 1Cu 2s -0.001027 0.000084 0.003175 -0.001709 -0.003249 -0.000073 1Cu 3s -0.008930 -0.017624 0.012929 -0.124635 0.016815 -0.002724 1Cu 4s 0.027380 0.021630 -0.052053 0.181749 0.014248 0.006655 1Cu 5s -0.131404 -0.278337 0.523330 -1.984976 -0.211492 0.032115 1Cu 6s -0.313463 0.017402 -0.286750 0.648839 0.210661 -0.163076 1Cu 1pz 0.017020 0.015206 0.023499 -0.005137 -0.016948 0.001184 1Cu 1px -0.017109 0.001010 -0.002065 -0.016972 0.006968 -0.011134 1Cu 1py -0.028557 -0.027668 -0.004430 0.003591 -0.032987 0.001343 1Cu 2pz -0.063165 -0.055377 -0.086811 0.020550 0.060172 -0.004043 1Cu 2px 0.063042 -0.004329 0.008122 0.056714 -0.025862 0.041512 1Cu 2py 0.106533 0.100738 0.016617 -0.012511 0.120783 -0.004426 1Cu 3pz 0.090368 0.063901 0.112957 -0.040687 -0.056842 -0.000166 1Cu 3px -0.085333 0.009180 -0.015984 -0.019905 0.034358 -0.061879 1Cu 3py -0.153466 -0.118195 -0.023768 0.009857 -0.147280 0.002990 1Cu 1dz2 0.001435 -0.019328 -0.002526 0.022452 -0.016180 -0.051205 1Cu 1dxz 0.025334 0.046428 0.012560 0.023234 0.025185 -0.003089 1Cu 1dyz 0.014366 0.011580 -0.019410 0.004297 0.027517 -0.005150 1Cu 1dx2y2 -0.015852 -0.003342 -0.009926 -0.034264 0.027749 -0.027179 1Cu 1dxy -0.021406 0.036168 0.048739 -0.014248 -0.020157 -0.024528 1Cu 2dz2 0.000517 0.020301 -0.009868 -0.009639 0.003198 0.010974 1Cu 2dxz 0.006852 -0.022978 -0.009866 -0.003369 -0.001744 -0.002171 1Cu 2dyz 0.000798 0.028227 -0.024951 -0.008297 -0.028713 -0.017041 1Cu 2dx2y2 -0.000802 0.000880 0.005404 0.009749 -0.018189 0.001431 1Cu 2dxy -0.000253 0.004569 -0.025307 0.001845 0.002814 0.005603 1Cu 3dz2 -0.019937 -0.105061 0.125418 -0.070885 0.072381 0.218679 1Cu 3dxz -0.172739 -0.048602 0.023204 -0.148933 -0.099391 0.007850 1Cu 3dyz -0.079786 -0.347260 0.340406 0.044090 0.119227 0.311716 1Cu 3dx2y2 0.091973 -0.000230 0.005774 0.187701 0.009924 0.126369 1Cu 3dxy 0.105474 -0.231518 -0.027108 0.097723 0.088651 0.151751 1Cu 4pz -0.384383 0.254758 0.170930 0.118821 -0.217405 0.109684 1Cu 4px 0.012326 0.016120 0.056356 -0.674495 0.110876 0.207820 1Cu 4py 0.315458 -0.249818 -0.036034 -0.005833 -0.276348 -0.158987 1Cu 4dz2 -0.336313 -0.011046 -0.227365 -0.231186 -0.110175 -0.957532 1Cu 4dxz -0.279506 0.186107 0.255503 -0.526714 0.133066 0.058869 1Cu 4dyz 0.143011 0.797713 -0.368763 -0.004391 0.072358 -1.853291 1Cu 4dx2y2 0.799661 0.353667 -0.219521 0.591549 0.292500 -0.076617 1Cu 4dxy 0.167940 0.324111 -0.137289 -0.069684 -0.082055 -0.696670 1Cu 1f0 -0.000765 0.000331 0.002002 -0.001620 0.001073 0.001175 1Cu 1f+1 -0.000308 0.000762 -0.002775 0.000336 -0.000041 -0.001189 1Cu 1f-1 -0.002348 -0.000584 0.000951 -0.000711 0.006394 -0.000118 1Cu 1f+2 0.001827 0.000103 0.001003 -0.000318 -0.000689 0.001493 1Cu 1f-2 0.000044 0.005685 -0.004079 -0.002609 -0.001511 -0.003712 1Cu 1f+3 -0.000390 -0.002150 -0.001354 0.002014 0.001443 0.000823 1Cu 1f-3 0.001277 -0.001654 0.001237 0.000892 0.003659 0.001609 2C 1s 0.001576 -0.004592 0.005367 -0.002743 -0.001717 0.000972 2C 2s 0.010375 -0.006372 -0.002448 -0.011573 -0.004256 0.002053 2C 3s -0.103813 0.029442 0.143599 -0.013040 0.053511 -0.033573 2C 4s 0.219074 0.111290 -0.963366 0.637806 -0.153273 0.074199 2C 5s -2.119899 -2.723370 5.518804 2.222149 -0.293043 0.188230 2C 1pz -0.011809 0.174753 -0.102986 -0.005114 -0.007735 -0.091942 2C 1px 0.011274 -0.101488 -0.095895 0.033944 -0.057955 0.180080 2C 1py 0.047348 -0.038424 -0.126051 -0.051914 0.056236 0.044777 2C 2pz 0.129493 -0.043401 -0.800037 0.532782 0.001158 0.208999 2C 2px 0.060806 0.517983 0.150919 -0.033511 0.202540 -0.603144 2C 2py -0.101050 0.355366 -0.336617 0.401306 -0.108790 -0.170892 2C 3pz -0.460560 -0.536646 1.276161 0.414997 -0.062223 -0.050232 2C 3px 0.067080 -0.357458 0.202397 0.029458 -0.126048 0.319861 2C 3py -0.279675 -0.406161 0.597186 0.414749 -0.093600 0.116624 2C 1dz2 0.006302 -0.034995 0.017356 -0.005336 0.016949 0.025761 2C 1dxz 0.022497 -0.008383 0.023935 -0.009323 -0.016301 -0.019480 2C 1dyz -0.017397 0.007105 0.025280 0.009083 0.000309 0.002734 2C 1dx2y2 -0.000914 0.015178 0.002266 0.006045 0.017322 -0.006226 2C 1dxy 0.026465 -0.026154 0.006637 0.005521 -0.061873 -0.025527 2C 2dz2 0.034736 -0.087611 -0.280461 0.160805 -0.084348 0.093921 2C 2dxz -0.036590 0.239770 -0.006242 -0.020788 0.221619 -0.217891 2C 2dyz 0.028535 0.087297 -0.219255 0.210412 -0.087190 0.017669 2C 2dx2y2 0.060210 -0.053716 0.063364 -0.012426 -0.073320 0.010273 2C 2dxy -0.103784 0.319296 0.060866 0.031876 0.251752 -0.180125 2C 1f0 -0.017377 0.013143 0.032418 0.008227 0.044553 0.030546 2C 1f+1 0.029706 0.018725 -0.053668 0.010829 -0.043999 -0.032475 2C 1f-1 -0.003680 -0.027977 -0.006811 0.021806 -0.007507 0.012764 2C 1f+2 0.007370 -0.054689 0.033785 -0.014980 -0.014892 0.000760 2C 1f-2 -0.043554 -0.053505 0.141449 0.020058 0.001036 -0.015300 2C 1f+3 0.037913 0.074563 -0.157458 -0.024841 0.026632 -0.013926 2C 1f-3 -0.035032 -0.024339 0.114083 0.027898 -0.013036 0.012256 3C 1s -0.004281 0.005471 -0.000476 -0.003438 -0.001607 -0.002149 3C 2s 0.003336 0.008865 0.003031 -0.009270 0.011114 -0.004972 3C 3s -0.028104 -0.064261 0.008310 -0.060891 -0.204810 -0.030237 3C 4s 0.202850 0.019794 -0.170267 0.881490 0.947062 0.439508 3C 5s -4.354762 3.565653 -2.052023 0.833886 -4.133894 -0.399652 3C 1pz 0.191316 -0.056460 -0.047820 -0.049548 0.096537 0.097170 3C 1px 0.158587 -0.041061 0.075961 -0.023499 -0.071609 -0.150247 3C 1py -0.037827 0.093422 -0.080482 -0.057180 -0.096929 -0.029241 3C 2pz -0.208666 -0.069734 0.115409 0.515629 0.176168 -0.074303 3C 2px -0.197131 0.041960 -0.243713 0.360648 0.626443 0.705002 3C 2py -0.422034 0.098194 0.142948 -0.569051 -0.494662 -0.185488 3C 3pz -0.546914 0.399033 -0.322654 0.265701 -0.375938 0.134098 3C 3px -0.122249 0.309398 -0.033242 0.119582 -0.393699 -0.190553 3C 3py 0.984855 -0.808933 0.436782 -0.083654 0.883409 0.057972 3C 1dz2 -0.020431 -0.040818 -0.005230 0.021830 0.009740 -0.012975 3C 1dxz 0.017930 0.033778 0.018171 -0.024660 -0.013088 0.011453 3C 1dyz 0.061824 -0.000496 -0.000024 -0.021972 0.016634 0.015636 3C 1dx2y2 -0.005485 0.009295 0.020759 0.011388 0.018632 0.018949 3C 1dxy 0.014190 -0.023751 0.012423 0.012146 -0.003998 -0.022938 3C 2dz2 0.052721 0.124615 0.109004 -0.151728 -0.142528 -0.124569 3C 2dxz -0.112864 -0.141727 -0.125881 0.149592 0.194126 0.152644 3C 2dyz -0.051746 0.016342 -0.074569 -0.196261 -0.051960 0.030090 3C 2dx2y2 -0.191741 -0.026444 -0.024488 -0.059551 -0.050275 0.024171 3C 2dxy 0.022720 0.056485 0.098518 -0.216699 -0.269354 -0.270577 3C 1f0 -0.043373 0.033190 0.020019 -0.015912 -0.040702 -0.015430 3C 1f+1 -0.177506 0.054380 -0.031195 0.007470 -0.135118 -0.031758 3C 1f-1 -0.067708 0.037548 -0.037107 -0.015886 -0.073050 0.009037 3C 1f+2 0.080916 -0.034980 0.045079 -0.000646 0.100418 0.012304 3C 1f-2 -0.004511 0.030945 -0.008139 -0.036942 -0.055532 -0.018293 3C 1f+3 -0.020838 0.054626 0.017654 -0.009152 -0.049845 0.018519 3C 1f-3 -0.039396 0.047028 -0.020635 -0.033834 -0.063620 0.020432 4C 1s -0.001434 -0.016910 0.025723 -0.015936 0.011529 0.000571 4C 2s -0.004125 -0.054584 0.083341 -0.055003 0.037877 0.001067 4C 3s 0.059973 0.621399 -0.903008 0.486128 -0.348028 0.084463 4C 4s -0.375450 -1.583076 2.451112 -0.359924 0.264924 -0.559348 4C 5s 0.972801 0.104437 -2.530131 -0.744308 -0.401584 -0.222184 4C 1pz -0.004957 -0.113911 0.126898 0.105058 -0.124086 0.104791 4C 1px -0.100119 0.274656 0.146717 0.053153 0.064083 -0.230011 4C 1py -0.122165 0.079665 0.130109 0.092755 -0.079601 -0.055103 4C 2pz 0.017796 0.062530 -0.746062 0.355195 0.132699 0.072382 4C 2px 0.284347 -0.035397 0.050365 -0.314908 0.065357 -0.865998 4C 2py 0.253908 -0.073891 -0.388274 0.115190 0.157077 -0.199913 4C 3pz -0.796438 -2.490460 3.058887 0.980027 -0.404185 0.493961 4C 3px -0.586824 -0.248593 0.613385 0.201526 0.096977 -1.005253 4C 3py -0.685078 -1.555844 2.174961 0.651218 -0.303666 -0.142474 4C 1dz2 -0.035766 0.012076 0.027835 0.007910 0.013229 -0.034922 4C 1dxz 0.002297 -0.052757 -0.015621 0.024478 -0.030083 0.079192 4C 1dyz 0.000670 -0.027757 0.056826 0.024825 -0.005685 0.014516 4C 1dx2y2 -0.004460 0.003461 -0.004431 -0.037686 0.014142 0.013438 4C 1dxy 0.014844 -0.052227 -0.008289 -0.017405 -0.018993 0.031363 4C 2dz2 0.101410 -0.558083 0.159271 -0.352101 -0.110252 0.472192 4C 2dxz 0.048924 0.441728 0.476789 -0.516329 0.447837 -0.647648 4C 2dyz -0.032220 -0.116210 0.588156 -0.442113 0.113355 -0.075039 4C 2dx2y2 -0.079183 0.182978 -0.174241 0.289469 0.173319 -0.283302 4C 2dxy 0.083330 -0.065522 0.131150 -0.086372 -0.008076 -0.294248 4C 1f0 0.006088 -0.017447 0.005518 -0.004604 0.025831 0.014647 4C 1f+1 0.006183 0.009025 -0.000473 -0.015318 0.002527 -0.008493 4C 1f-1 -0.014685 -0.040038 0.020574 0.029770 -0.026104 0.043626 4C 1f+2 0.021711 -0.051277 -0.008466 0.000462 -0.014927 0.043139 4C 1f-2 -0.001771 0.044486 0.061463 0.013079 0.002868 -0.049470 4C 1f+3 0.003069 0.002744 -0.004235 0.000219 -0.016886 0.017406 4C 1f-3 0.004375 -0.026294 -0.011030 0.001945 -0.014148 0.047059 5C 1s 0.002104 0.005996 -0.010057 -0.025723 -0.023099 -0.007997 5C 2s 0.011391 0.018730 -0.030935 -0.086866 -0.075143 -0.026922 5C 3s 0.032766 -0.391514 0.301112 0.820252 0.783077 0.380293 5C 4s -1.452165 1.878060 -0.519745 -1.103442 -1.935843 -1.267406 5C 5s 2.128650 -0.042344 0.556161 0.021077 2.874581 0.007929 5C 1pz -0.154434 0.075739 0.101816 0.077399 -0.090491 -0.049142 5C 1px -0.323454 -0.057341 -0.222138 0.047947 0.091246 0.142869 5C 1py 0.246966 -0.122180 -0.058603 -0.107474 0.136915 0.018617 5C 2pz 0.227695 -0.131559 -0.282906 0.158858 0.123821 -0.314898 5C 2px 0.509769 0.629479 0.433010 0.266379 0.593704 1.097362 5C 2py -0.342621 0.087555 0.240843 -0.282545 -0.485082 0.189910 5C 3pz -1.076759 1.794436 -0.738961 0.106233 -1.003321 -0.494179 5C 3px -1.438709 1.193206 -0.735520 0.133870 -0.614673 0.518064 5C 3py 1.754367 -2.945199 1.405940 -0.232338 1.597961 0.432306 5C 1dz2 -0.033426 0.005136 -0.010662 0.034098 0.021101 0.013241 5C 1dxz -0.013572 0.022095 0.004737 0.011872 -0.013726 -0.002240 5C 1dyz 0.056029 -0.023983 0.033498 -0.000633 0.028924 -0.022365 5C 1dx2y2 0.070220 -0.010362 0.037493 -0.037712 -0.008287 -0.037074 5C 1dxy 0.005259 -0.029320 -0.020541 -0.012380 0.044136 0.060724 5C 2dz2 -0.160783 -0.223472 0.027450 0.076380 -0.040760 -0.120703 5C 2dxz 0.021514 0.121227 0.219236 -0.318931 -0.158175 0.006876 5C 2dyz 0.158519 -0.181402 -0.050343 0.488026 0.511130 0.578999 5C 2dx2y2 -0.194002 0.114967 -0.021380 0.778695 0.519241 0.582246 5C 2dxy 0.147900 -0.078980 0.132920 0.206477 -0.308815 -0.659817 5C 1f0 0.030698 -0.027976 -0.007628 -0.014100 0.017094 0.023988 5C 1f+1 0.014337 -0.003319 0.013434 -0.005638 -0.017760 -0.032203 5C 1f-1 0.026270 0.015990 -0.031734 -0.014744 0.005488 0.031037 5C 1f+2 0.057754 -0.010551 0.001800 -0.023264 0.040457 0.005708 5C 1f-2 0.046500 0.005473 0.031564 -0.015954 -0.033801 -0.067734 5C 1f+3 0.009475 0.006920 0.005681 -0.013951 -0.020088 -0.011890 5C 1f-3 -0.046003 0.025458 -0.009415 0.010960 0.019087 0.011459 6C 1s -0.005412 0.008153 -0.009637 -0.025968 -0.022316 0.005742 6C 2s -0.022262 0.026077 -0.029724 -0.087402 -0.072406 0.020138 6C 3s 0.040074 -0.418061 0.309107 0.825038 0.766760 -0.256091 6C 4s 1.466664 1.677107 -0.613408 -1.133945 -1.983385 0.711261 6C 5s -1.802753 -0.298410 0.413280 0.110452 2.840009 -0.107685 6C 1pz -0.165898 -0.074488 -0.100871 -0.077888 0.100936 -0.044605 6C 1px -0.298914 0.064568 0.203775 -0.026936 -0.097538 0.153149 6C 1py 0.252250 0.107826 0.061474 0.103153 -0.148349 0.002971 6C 2pz 0.207666 0.163733 0.309208 -0.149751 -0.124773 -0.247911 6C 2px 0.362608 -0.563653 -0.424409 -0.309705 -0.615465 1.116762 6C 2py -0.260967 -0.157510 -0.285194 0.282037 0.472085 0.111169 6C 3pz -1.163688 -1.801399 0.725064 -0.087883 1.042410 -0.071911 6C 3px -1.482790 -1.173374 0.650048 -0.034659 0.599046 0.805901 6C 3py 1.889059 2.980478 -1.345104 0.182494 -1.637280 -0.281570 6C 1dz2 0.035065 -0.004004 -0.011714 0.032490 0.018085 -0.010136 6C 1dxz 0.019452 0.019730 0.005421 0.013214 -0.015949 -0.005042 6C 1dyz -0.052761 -0.019999 0.030912 0.003778 0.029062 0.036032 6C 1dx2y2 -0.069320 -0.009983 0.034119 -0.032373 -0.010047 0.046431 6C 1dxy -0.008512 -0.031119 -0.019091 -0.012896 0.047983 -0.052720 6C 2dz2 0.132469 -0.209963 0.034031 0.068066 -0.043993 0.167711 6C 2dxz -0.032776 0.137870 0.230185 -0.303719 -0.164385 0.023121 6C 2dyz -0.145239 -0.182913 -0.040514 0.487008 0.532829 -0.525489 6C 2dx2y2 0.265233 0.064780 -0.031638 0.769824 0.537510 -0.614423 6C 2dxy -0.066103 -0.041560 0.122906 0.207294 -0.346921 0.648121 6C 1f0 0.033817 0.027954 0.008519 0.014585 -0.019372 0.021142 6C 1f+1 0.013934 -0.000506 -0.013227 0.004255 0.018518 -0.034923 6C 1f-1 0.027079 -0.017840 0.029909 0.014622 -0.009293 0.036676 6C 1f+2 0.055434 0.008258 -0.001854 0.020534 -0.042241 0.004591 6C 1f-2 0.042068 -0.005583 -0.027299 0.014017 0.035649 -0.064517 6C 1f+3 0.008442 -0.012365 -0.007973 0.013040 0.020080 -0.012658 6C 1f-3 -0.051011 -0.020828 0.008436 -0.010400 -0.017378 0.014827 7C 1s -0.001946 -0.015537 0.026144 -0.015771 0.011472 0.000210 7C 2s -0.006818 -0.048519 0.085161 -0.054688 0.038383 0.001847 7C 3s 0.047503 0.560426 -0.918377 0.499602 -0.376165 -0.179371 7C 4s 0.153213 -1.670556 2.416268 -0.446051 0.362865 0.991591 7C 5s -0.876572 0.755600 -2.472780 -0.786225 -0.094577 0.638678 7C 1pz 0.000046 0.194605 -0.112403 -0.119856 0.146014 0.129804 7C 1px -0.098577 -0.265635 -0.143284 -0.024431 -0.052638 -0.239724 7C 1py -0.122170 -0.013092 -0.119253 -0.086799 0.101052 -0.050269 7C 2pz -0.000524 -0.180967 0.728882 -0.330837 -0.195919 -0.051031 7C 2px 0.162354 -0.006545 0.000120 0.313332 -0.063663 -0.856916 7C 2py 0.204400 -0.038266 0.393829 -0.106797 -0.196400 -0.259722 7C 3pz -0.574561 3.129483 -2.957729 -1.024113 0.621713 0.184942 7C 3px -0.551271 0.305791 -0.526781 -0.089752 -0.044059 -1.076965 7C 3py -0.536469 1.956361 -2.083003 -0.631999 0.448539 -0.383316 7C 1dz2 0.034265 0.000005 0.023739 0.004863 0.005539 0.032653 7C 1dxz -0.004198 -0.063588 -0.014725 0.031986 -0.032134 -0.082382 7C 1dyz -0.005799 -0.043609 0.052866 0.026994 -0.012955 -0.016217 7C 1dx2y2 0.003654 0.016810 -0.000346 -0.038443 0.020012 -0.014348 7C 1dxy -0.018527 -0.050373 -0.005638 -0.011879 -0.019674 -0.033411 7C 2dz2 -0.228012 -0.493208 0.192063 -0.326724 -0.064693 -0.459413 7C 2dxz 0.024672 0.464099 0.434475 -0.539380 0.444784 0.608125 7C 2dyz -0.005881 -0.119599 0.583669 -0.454013 0.136880 0.124939 7C 2dx2y2 0.139546 0.183909 -0.186167 0.266930 0.158116 0.296220 7C 2dxy -0.059773 -0.046625 0.118608 -0.095643 0.003304 0.317294 7C 1f0 0.004870 0.011259 -0.005119 0.003092 -0.027692 0.020547 7C 1f+1 0.008984 -0.019008 -0.001373 0.015340 -0.004062 -0.005078 7C 1f-1 -0.010789 0.059294 -0.018115 -0.033394 0.030842 0.048530 7C 1f+2 0.027210 0.041869 0.005601 -0.003400 0.009986 0.039696 7C 1f-2 -0.003072 -0.038171 -0.059325 -0.010672 0.002155 -0.051316 7C 1f+3 0.001287 -0.001601 0.002967 -0.002663 0.017347 0.016324 7C 1f-3 0.005582 0.026635 0.008588 -0.006458 0.015151 0.050606 8C 1s 0.004421 0.004616 -0.000488 -0.003554 -0.002005 0.000871 8C 2s -0.001843 0.005683 0.002401 -0.008862 0.009892 0.003779 8C 3s 0.001073 -0.028482 0.012352 -0.060725 -0.192388 0.048595 8C 4s -0.074239 -0.062563 -0.176064 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-0.001791 -0.009572 -0.000638 0.002199 -0.005504 -0.007145 33O 1f+2 -0.000287 -0.004071 -0.004947 0.004509 -0.004405 -0.006866 33O 1f-2 0.002327 0.001326 0.006376 0.004316 0.001592 0.003644 33O 1f+3 0.001443 -0.001971 0.003320 0.001382 0.000362 -0.001006 33O 1f-3 -0.000368 0.000414 0.008651 -0.000857 -0.002211 0.005277 34O 1s -0.003063 -0.004450 -0.000375 0.003743 0.002215 -0.000793 34O 2s -0.005391 -0.012113 -0.002806 0.010794 0.006162 -0.003578 34O 3s -0.032760 0.038775 0.034631 -0.025647 0.001486 0.006567 34O 4s 0.391916 0.231927 -0.115568 -0.263197 -0.304587 0.127314 34O 5s -1.331872 -2.247722 0.325071 0.100562 -0.091080 1.248249 34O 1pz -0.009185 0.077762 0.029859 -0.079065 -0.002879 -0.032353 34O 1px -0.105926 -0.001949 0.034336 -0.021882 -0.049511 0.025037 34O 1py -0.032914 0.005528 0.036314 0.061716 -0.014340 0.043580 34O 2pz 0.008917 -0.114035 -0.050246 0.065594 0.022479 0.053865 34O 2px 0.192233 -0.164686 -0.064972 -0.057313 -0.119959 0.218902 34O 2py 0.020741 0.084336 0.005243 -0.023445 0.020226 -0.068364 34O 3pz -0.044800 0.667215 0.149493 -0.374413 -0.311717 -0.087368 34O 3px -1.164313 -0.813346 0.230239 -0.488408 -0.401943 1.235222 34O 3py 0.303604 -0.439924 0.167062 0.651878 0.124965 0.010398 34O 1dz2 0.008103 -0.002112 -0.006534 -0.000203 0.002855 -0.000408 34O 1dxz 0.002169 -0.001385 0.001851 0.000464 -0.005166 0.004076 34O 1dyz 0.001684 0.004037 0.001842 -0.004489 0.002957 -0.006586 34O 1dx2y2 -0.005896 0.004874 0.004025 -0.004500 -0.001962 0.002655 34O 1dxy 0.007143 0.004604 -0.002956 0.001140 0.003346 -0.001946 34O 2dz2 0.187875 0.066487 -0.116028 0.024909 0.094122 -0.130510 34O 2dxz 0.082104 0.105744 0.097497 -0.133221 -0.162886 0.136682 34O 2dyz 0.067036 0.134983 -0.037800 -0.177121 -0.063054 -0.111074 34O 2dx2y2 -0.349032 0.005771 0.093969 -0.234345 -0.299987 0.331322 34O 2dxy 0.156192 0.097297 0.045432 0.251236 0.027918 -0.084577 34O 1f0 0.001601 0.001323 0.002832 -0.002892 -0.005393 0.004849 34O 1f+1 -0.005157 0.003488 0.004233 -0.001809 -0.002593 0.005360 34O 1f-1 0.002387 -0.001203 0.000807 -0.000721 0.003156 -0.003394 34O 1f+2 -0.007456 -0.000131 0.004565 -0.003611 0.005704 0.000037 34O 1f-2 -0.004850 0.003576 0.004788 0.000342 0.002635 -0.002027 34O 1f+3 -0.014341 0.000926 0.001294 -0.008158 -0.004082 -0.000396 34O 1f-3 0.009915 -0.006933 -0.003764 0.005544 0.010672 -0.008633 35O 1s -0.001686 0.002232 -0.005370 0.000839 0.005037 -0.001231 35O 2s -0.004345 0.006882 -0.013594 0.003588 0.013679 -0.001847 35O 3s 0.009099 -0.020980 0.018643 -0.032875 -0.025367 0.005341 35O 4s 0.033748 -0.209359 0.384700 0.068096 -0.318133 0.038350 35O 5s -0.176555 0.887388 -1.726093 0.122034 0.472457 -1.945969 35O 1pz -0.006966 0.008832 0.078476 -0.097799 0.052492 0.064952 35O 1px -0.018367 -0.052390 -0.044511 0.001149 0.039978 -0.078372 35O 1py -0.082795 -0.078647 0.001833 -0.043641 -0.054073 0.006291 35O 2pz 0.027550 0.062679 -0.057932 0.044626 0.012717 -0.063640 35O 2px 0.063209 0.024366 0.016833 0.070253 -0.152963 -0.127931 35O 2py 0.081816 0.104448 -0.013169 0.044804 0.047545 -0.127307 35O 3pz -0.228495 -0.348790 0.810166 -0.447954 0.034040 0.244071 35O 3px -0.267863 0.202726 -0.664242 -0.034744 0.129924 -1.540985 35O 3py -0.262122 -0.459153 0.144674 -0.200979 -0.279884 -0.617017 35O 1dz2 0.005181 0.003316 -0.004049 0.004483 -0.000674 0.001628 35O 1dxz 0.000122 -0.001450 -0.004874 -0.004036 0.002197 0.002447 35O 1dyz -0.000059 -0.000901 -0.006059 0.002838 0.005115 -0.006575 35O 1dx2y2 -0.003109 -0.001131 -0.000254 -0.002586 -0.001148 -0.000409 35O 1dxy -0.001248 -0.007563 -0.002423 -0.000818 -0.002553 -0.006258 35O 2dz2 0.150779 0.261933 -0.044091 0.104454 -0.002215 0.241089 35O 2dxz -0.006892 0.018998 0.189510 -0.310649 0.188902 0.122560 35O 2dyz -0.030241 0.082991 -0.136481 -0.021211 0.129825 -0.153153 35O 2dx2y2 -0.004006 0.011529 -0.108491 -0.009909 0.076446 -0.156257 35O 2dxy -0.088298 -0.251046 -0.056416 -0.082248 -0.077110 -0.360375 35O 1f0 -0.001539 -0.009237 0.000674 0.000535 -0.002013 -0.006200 35O 1f+1 -0.005106 -0.008450 -0.002899 -0.009198 0.005213 -0.001682 35O 1f-1 0.000411 -0.000252 0.001747 0.000690 0.005833 0.003911 35O 1f+2 -0.002014 0.003318 -0.004439 -0.002810 -0.002646 0.006189 35O 1f-2 0.005858 0.013864 0.003114 -0.000940 0.002983 0.010978 35O 1f+3 0.000587 0.007155 -0.001228 -0.004383 0.004989 0.004528 35O 1f-3 -0.004811 -0.009682 -0.000224 -0.006251 0.005169 -0.004069 390 391 392 393 394 395 2.27099 2.27424 2.29193 2.30840 2.30934 2.30983 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000275 0.006284 0.001292 0.001082 -0.001517 0.008791 0Cu 2s 0.003454 -0.006660 -0.000532 -0.000200 0.000254 -0.004408 0Cu 3s 0.002116 0.074135 0.016641 0.014382 -0.020189 0.111993 0Cu 4s -0.031617 -0.028018 -0.016334 -0.014010 0.021767 -0.097286 0Cu 5s 0.528418 0.382798 0.134948 0.025642 -0.054198 0.209169 0Cu 6s -0.912647 0.450252 0.030540 -0.197244 0.251922 -0.678906 0Cu 1pz -0.018991 -0.010454 0.018750 0.033451 0.041888 -0.002465 0Cu 1px 0.019092 0.021823 0.005865 0.006886 0.011556 0.056979 0Cu 1py 0.000190 -0.016732 -0.011906 0.044486 -0.037559 0.003799 0Cu 2pz 0.070457 0.037659 -0.069106 -0.120297 -0.152144 0.009578 0Cu 2px -0.073057 -0.080534 -0.021890 -0.025084 -0.040899 -0.211927 0Cu 2py -0.002079 0.060626 0.043578 -0.162028 0.136057 -0.015441 0Cu 3pz -0.098753 -0.041610 0.089521 0.136701 0.184220 -0.018345 0Cu 3px 0.126174 0.105901 0.029795 0.032334 0.039885 0.297288 0Cu 3py 0.009555 -0.069290 -0.053548 0.199870 -0.162461 0.032499 0Cu 1dz2 -0.005398 -0.001482 0.054696 -0.009414 0.002665 0.006332 0Cu 1dxz -0.020112 0.014508 -0.053301 0.012690 0.013311 -0.002552 0Cu 1dyz 0.003718 -0.033835 0.055076 0.006561 0.013616 0.011097 0Cu 1dx2y2 0.039116 -0.023337 -0.011544 -0.000405 0.009224 0.001834 0Cu 1dxy -0.004768 0.042453 0.038347 0.014330 -0.002524 -0.019681 0Cu 2dz2 -0.008059 0.011055 -0.006384 0.009807 0.008865 -0.000858 0Cu 2dxz -0.006518 0.013390 0.020889 -0.018711 -0.010041 0.003353 0Cu 2dyz -0.006706 0.008055 0.017738 -0.002815 -0.001447 -0.002887 0Cu 2dx2y2 0.006695 -0.019033 0.008066 0.002122 -0.012903 -0.003987 0Cu 2dxy 0.023298 -0.031600 -0.002919 -0.012624 0.013615 0.009720 0Cu 3dz2 0.066126 -0.057393 -0.313185 -0.028257 -0.092989 0.008608 0Cu 3dxz 0.155855 -0.193250 0.127291 0.074828 -0.010034 0.035427 0Cu 3dyz -0.007699 0.148340 -0.625782 -0.033321 -0.106743 -0.032555 0Cu 3dx2y2 -0.234234 0.278041 -0.021555 -0.021848 0.052899 -0.053615 0Cu 3dxy -0.115480 0.043367 -0.258768 -0.000788 -0.097043 -0.006240 0Cu 4pz 0.274851 0.025296 0.036607 -0.410660 -0.368698 0.067739 0Cu 4px -0.582450 -0.190832 0.003521 -0.129171 -0.122552 -0.182876 0Cu 4py 0.486909 -0.152719 -0.076853 -0.342162 0.356441 0.051057 0Cu 4dz2 -0.088781 -0.086221 1.244220 -0.159680 0.055683 -0.051645 0Cu 4dxz -0.158871 0.155862 -0.251376 0.332372 0.186515 -0.238915 0Cu 4dyz 0.164881 -0.599046 3.277174 0.155955 0.744275 0.158580 0Cu 4dx2y2 0.596174 -0.631299 0.262950 0.136156 0.256622 0.360302 0Cu 4dxy 0.477736 -0.456139 1.256018 0.416388 -0.164427 0.112027 0Cu 1f0 0.001041 -0.000234 0.003428 -0.000952 0.005106 -0.000234 0Cu 1f+1 0.000244 0.001290 -0.002646 -0.002806 -0.002287 0.000866 0Cu 1f-1 0.001123 0.002382 0.003584 -0.008640 0.001781 0.001478 0Cu 1f+2 -0.001509 0.000105 0.003377 0.006429 0.006606 0.002604 0Cu 1f-2 0.000497 0.003018 -0.006751 -0.003202 0.004712 0.002180 0Cu 1f+3 -0.001944 0.000878 -0.000179 -0.001267 -0.005798 0.000809 0Cu 1f-3 0.001476 0.000445 0.004710 -0.001504 0.002906 0.002113 1Cu 1s 0.000781 0.006373 0.001476 0.000523 -0.001511 0.008974 1Cu 2s -0.003463 -0.006340 -0.000696 -0.000546 0.001110 -0.003949 1Cu 3s 0.004739 0.075898 0.018874 0.006163 -0.018653 0.115276 1Cu 4s 0.023273 -0.032598 -0.017376 -0.004177 0.013137 -0.104247 1Cu 5s -0.453977 0.412158 0.116404 0.001335 -0.015979 0.230884 1Cu 6s 0.892896 0.422811 0.057839 0.065183 0.007263 -0.746642 1Cu 1pz -0.017343 0.011647 -0.022226 0.037764 0.039354 0.010344 1Cu 1px 0.017516 -0.022491 -0.007185 -0.001515 0.030282 -0.050250 1Cu 1py -0.001513 0.018265 0.015306 0.041534 -0.034181 -0.023160 1Cu 2pz 0.064502 -0.042199 0.081838 -0.137027 -0.143139 -0.038325 1Cu 2px -0.067153 0.083157 0.026703 0.006160 -0.110990 0.187687 1Cu 2py 0.004254 -0.066359 -0.056157 -0.151564 0.123988 0.085767 1Cu 3pz -0.091784 0.049237 -0.105451 0.165250 0.174067 0.054129 1Cu 3px 0.117259 -0.110477 -0.035577 -0.011761 0.141755 -0.269793 1Cu 3py 0.000931 0.077138 0.070496 0.189095 -0.148971 -0.117598 1Cu 1dz2 0.003816 0.005088 0.051660 0.010076 -0.000147 0.004847 1Cu 1dxz 0.022524 0.014046 -0.053317 -0.012954 -0.015958 -0.006298 1Cu 1dyz -0.007845 -0.033732 0.057468 -0.002770 -0.012810 0.009401 1Cu 1dx2y2 -0.040161 -0.018949 -0.012742 0.001192 -0.010737 -0.000468 1Cu 1dxy 0.008054 0.044447 0.037836 -0.017207 0.011093 -0.013741 1Cu 2dz2 0.008224 0.009127 -0.007416 -0.010131 -0.008900 -0.002677 1Cu 2dxz 0.005743 0.013242 0.021820 0.018993 0.011188 0.003465 1Cu 2dyz 0.006421 0.011390 0.011560 0.001972 0.003609 -0.001977 1Cu 2dx2y2 -0.006627 -0.017965 0.007166 -0.002367 0.013871 0.002014 1Cu 2dxy -0.025427 -0.031180 -0.004652 0.014726 -0.016298 0.003506 1Cu 3dz2 -0.052599 -0.079978 -0.306818 0.031630 0.063894 0.023971 1Cu 3dxz -0.164045 -0.190595 0.124683 -0.063757 -0.000857 0.055667 1Cu 3dyz 0.046353 0.112543 -0.622425 0.021642 0.072154 -0.032018 1Cu 3dx2y2 0.242488 0.254211 -0.011036 0.006463 -0.026940 -0.081906 1Cu 3dxy 0.120257 0.022470 -0.257597 -0.005782 0.079163 0.009855 1Cu 4pz 0.286573 -0.062997 -0.000406 -0.453352 -0.371135 -0.127573 1Cu 4px -0.556498 0.201022 0.006526 -0.097052 -0.203004 0.154944 1Cu 4py 0.484508 0.134403 0.044174 -0.387519 0.381438 0.130328 1Cu 4dz2 0.036424 0.018313 1.210574 0.149781 0.065102 -0.041302 1Cu 4dxz 0.183060 0.120971 -0.222861 -0.364291 -0.138183 -0.231519 1Cu 4dyz -0.304232 -0.397752 3.232011 -0.090892 -0.518800 0.036801 1Cu 4dx2y2 -0.637959 -0.592627 0.253015 -0.046271 -0.353812 0.268009 1Cu 4dxy -0.534399 -0.371801 1.196718 -0.369162 0.178872 0.267410 1Cu 1f0 0.001381 -0.000055 -0.003818 -0.000795 0.004429 0.001988 1Cu 1f+1 -0.000104 -0.001257 0.002942 -0.002939 -0.001733 -0.001035 1Cu 1f-1 0.001370 -0.002609 -0.003640 -0.008475 0.001448 0.000506 1Cu 1f+2 -0.001370 -0.000255 -0.004079 0.005891 0.007036 -0.001434 1Cu 1f-2 -0.000021 -0.002909 0.006547 -0.003255 0.005401 0.000354 1Cu 1f+3 -0.002135 -0.000805 0.000565 -0.001541 -0.005186 -0.002556 1Cu 1f-3 0.001702 -0.000742 -0.004945 -0.001636 0.003101 -0.000984 2C 1s -0.001860 -0.000563 -0.012283 0.006110 -0.000564 0.003721 2C 2s -0.003268 0.012262 -0.036092 0.029733 0.001465 0.017271 2C 3s -0.048014 -0.077514 0.439907 0.044375 -0.006824 0.035256 2C 4s 0.605027 0.021909 -1.373872 -1.866586 -0.037157 -1.039385 2C 5s -0.508691 -2.557045 -3.269165 -2.744073 -0.566411 -1.228418 2C 1pz 0.051817 0.096952 0.124379 0.134004 0.002051 0.124814 2C 1px -0.024306 -0.008262 0.063205 0.075780 0.034536 0.110729 2C 1py -0.004519 0.047074 0.103296 -0.149316 0.022690 -0.094119 2C 2pz 0.393633 0.052152 -0.410783 -1.268133 0.046896 -0.805850 2C 2px 0.025401 0.109624 -0.252527 -0.347242 -0.093312 -0.313190 2C 2py 0.347988 0.005159 -0.356701 -0.542143 -0.059206 -0.269022 2C 3pz -0.097327 -0.539147 -0.773805 -0.541210 -0.092712 -0.138251 2C 3px -0.195332 -0.099789 -0.035455 0.060201 0.072421 0.082162 2C 3py 0.028382 -0.405829 -0.549697 -0.844173 -0.151550 -0.339390 2C 1dz2 -0.025976 -0.032042 -0.034869 -0.050928 -0.000827 -0.045846 2C 1dxz -0.000558 0.016723 -0.023011 -0.027789 -0.012374 -0.039641 2C 1dyz -0.000349 -0.040511 -0.039154 -0.011627 -0.008656 0.008222 2C 1dx2y2 0.007737 0.002559 -0.015216 -0.020574 0.007825 -0.000253 2C 1dxy 0.046342 0.022355 -0.011057 -0.008436 -0.014946 -0.000621 2C 2dz2 0.262830 0.070381 0.014192 -0.318493 0.022177 -0.128736 2C 2dxz -0.017389 -0.060007 -0.095394 -0.248675 0.011690 -0.112603 2C 2dyz 0.108662 0.068292 -0.036224 -0.302645 -0.011633 -0.182707 2C 2dx2y2 -0.020606 0.033166 0.011207 0.161114 -0.026630 0.153181 2C 2dxy -0.113237 -0.085537 -0.075334 -0.001793 -0.006456 -0.018942 2C 1f0 -0.039491 -0.039518 -0.012102 -0.040854 0.007754 -0.017944 2C 1f+1 0.041343 0.049915 0.006932 0.067416 -0.005740 0.049350 2C 1f-1 0.014858 -0.028149 -0.009507 -0.125870 -0.010657 -0.092796 2C 1f+2 -0.005491 -0.007340 0.007847 -0.040125 -0.011151 -0.049704 2C 1f-2 -0.021492 -0.099364 -0.015408 -0.132779 -0.027264 -0.081807 2C 1f+3 0.021853 0.099492 -0.008117 0.041191 0.018439 0.024339 2C 1f-3 -0.019187 -0.079825 0.001929 0.016993 -0.006183 0.039361 3C 1s 0.003316 -0.005626 0.011710 0.001242 0.004689 0.006162 3C 2s 0.010564 -0.003173 0.035374 -0.000153 0.024402 0.026750 3C 3s -0.072916 0.116687 -0.425816 -0.020874 0.039421 0.000084 3C 4s -0.107441 -0.568072 1.320021 0.101113 -1.578682 -1.296407 3C 5s -0.834169 -3.720498 2.907023 0.452726 -2.410757 -1.450259 3C 1pz 0.073870 0.057697 -0.068438 0.006873 -0.105986 -0.142968 3C 1px -0.104136 0.124311 -0.020096 -0.022928 -0.051942 -0.054975 3C 1py 0.051606 -0.141241 0.140667 0.049052 -0.119277 -0.173304 3C 2pz -0.394666 0.022825 0.298819 -0.072127 -0.405683 -0.283342 3C 2px 0.074337 -0.341732 0.041639 0.069718 -0.248623 -0.256639 3C 2py 0.117331 0.099917 -0.482277 -0.015925 1.056181 1.077742 3C 3pz -0.151245 -0.532068 0.459168 0.130428 -0.645549 -0.408053 3C 3px -0.332221 -0.262695 0.333460 0.035381 -0.448908 -0.277633 3C 3py 0.025790 0.842332 -0.625723 -0.057591 0.450363 0.115052 3C 1dz2 -0.038204 0.038273 -0.021112 -0.014284 0.037211 0.042924 3C 1dxz 0.035459 -0.023231 -0.011767 0.019561 0.003282 -0.019215 3C 1dyz 0.033430 0.027490 -0.036348 0.003117 0.013362 -0.019468 3C 1dx2y2 -0.008107 0.023052 -0.044002 -0.019802 0.028641 0.044287 3C 1dxy -0.030863 0.046991 0.001134 -0.016532 0.014609 0.017008 3C 2dz2 0.057760 -0.010520 -0.037521 0.051257 0.031118 -0.087303 3C 2dxz -0.057140 0.026197 0.059507 -0.032427 -0.094587 -0.088317 3C 2dyz 0.052626 -0.023908 -0.026098 -0.025336 0.198298 0.209741 3C 2dx2y2 0.051688 -0.045236 -0.027181 0.057054 0.364733 0.331965 3C 2dxy 0.092824 0.047164 -0.008662 -0.002581 0.138759 0.121039 3C 1f0 0.024678 -0.008191 -0.017932 -0.007809 0.069423 0.088162 3C 1f+1 -0.023194 -0.102158 -0.019569 0.008828 -0.019027 0.028859 3C 1f-1 0.002986 -0.074313 -0.003063 0.028541 -0.056449 -0.061076 3C 1f+2 0.012569 0.092791 -0.016616 -0.028845 0.128627 0.123143 3C 1f-2 0.011302 -0.023818 0.006674 0.014917 -0.023914 -0.041212 3C 1f+3 0.048460 -0.047522 -0.002715 0.021034 -0.038703 -0.042391 3C 1f-3 0.035389 -0.057060 -0.002546 0.026752 -0.050303 -0.073794 4C 1s -0.014405 -0.001620 0.009856 0.008282 0.001776 -0.005466 4C 2s -0.047195 -0.002878 0.034253 0.033200 0.006671 -0.012040 4C 3s 0.198338 -0.050858 0.294036 -0.596968 0.044318 -0.022977 4C 4s 0.784469 0.050841 -3.708135 2.518253 -0.656274 0.683553 4C 5s 1.311690 2.082790 -5.456918 1.327767 0.006634 1.254627 4C 1pz -0.057561 -0.217491 -0.002448 -0.035004 -0.041656 0.055720 4C 1px 0.147839 0.073472 -0.101777 -0.000731 -0.046061 -0.041752 4C 1py 0.044479 -0.074376 -0.034482 0.058167 -0.007920 0.077213 4C 2pz 0.892838 0.554513 -1.288738 -0.397369 0.056747 -0.538189 4C 2px -0.480462 -0.252522 -0.337032 -0.322657 -0.262346 -0.108903 4C 2py 0.280386 0.125218 -0.933521 -0.559878 -0.216846 -0.483041 4C 3pz -0.220382 -0.736058 -5.635547 -1.302849 -0.173367 -0.265419 4C 3px 0.483314 -0.090223 -1.210265 -0.361652 -0.281411 -0.089604 4C 3py 0.070363 -0.408048 -3.826730 -0.541083 -0.179264 0.090564 4C 1dz2 0.002320 -0.040807 -0.058330 -0.085714 -0.027731 -0.060441 4C 1dxz -0.003663 -0.019388 -0.010820 -0.042153 -0.000341 -0.036811 4C 1dyz -0.004608 -0.054588 -0.061618 -0.100023 -0.008478 -0.050810 4C 1dx2y2 -0.027487 0.012611 0.051309 0.042306 0.015451 0.020154 4C 1dxy -0.003998 -0.015389 0.011048 -0.002062 0.001891 -0.006698 4C 2dz2 -0.142402 0.202501 0.310064 0.859865 0.188860 0.400029 4C 2dxz -0.726852 -0.112046 0.197823 0.467484 -0.014148 0.160654 4C 2dyz -0.365006 0.019411 -0.193545 1.106592 0.001315 0.564104 4C 2dx2y2 0.435488 -0.088839 -0.639474 -0.906859 -0.087290 -0.434789 4C 2dxy 0.007584 -0.043438 -0.348773 -0.116111 -0.132675 -0.037244 4C 1f0 -0.034392 -0.028090 0.017826 -0.044447 -0.004227 -0.035277 4C 1f+1 -0.017769 0.008804 0.039252 -0.025864 -0.003706 -0.027710 4C 1f-1 -0.011085 -0.029837 0.025217 0.001235 0.007317 0.007433 4C 1f+2 0.018992 0.011236 -0.043814 -0.027546 -0.008616 -0.026024 4C 1f-2 -0.003611 0.006862 -0.026294 -0.017629 -0.001625 -0.010244 4C 1f+3 0.012823 0.008722 -0.010489 0.014300 -0.009036 0.001575 4C 1f-3 -0.007294 -0.008104 0.057153 0.008678 0.032914 0.012101 5C 1s 0.011602 0.002733 -0.006362 0.001260 0.009237 -0.004856 5C 2s 0.037921 0.012527 -0.022959 0.002243 0.034843 -0.009273 5C 3s -0.261752 -0.033776 -0.385351 -0.041625 -0.578448 -0.147617 5C 4s -0.029120 -0.899400 3.702284 0.278031 2.321296 1.476167 5C 5s -0.140237 0.100469 5.441027 -0.371177 1.192845 1.988592 5C 1pz -0.118063 -0.068489 0.012577 -0.021078 0.024933 0.082477 5C 1px 0.194315 -0.205313 -0.083933 0.026607 0.005025 0.100445 5C 1py 0.088377 0.167262 -0.009205 -0.051790 0.048371 -0.030231 5C 2pz -0.010627 -0.006204 0.844629 0.061693 -0.434828 -0.450502 5C 2px -0.242451 -0.093864 0.481794 0.210804 0.174364 -0.365138 5C 2py 0.079996 -0.030410 -1.343271 0.097678 0.378357 0.523515 5C 3pz -0.354002 -1.639173 3.210373 -0.049584 -0.507748 0.322832 5C 3px 0.761775 -1.286002 2.008033 0.204859 -0.207401 0.112590 5C 3py 0.466198 2.783571 -5.374791 -0.075736 1.210348 0.042310 5C 1dz2 -0.008801 0.000634 -0.000263 -0.004008 0.013924 0.031607 5C 1dxz -0.019007 -0.037126 0.042867 0.006348 -0.041326 -0.030902 5C 1dyz -0.019016 0.082156 -0.039886 -0.018405 0.068911 0.048217 5C 1dx2y2 -0.008984 0.063057 -0.048802 -0.034834 0.068729 0.072820 5C 1dxy 0.029681 0.022279 -0.045922 -0.007187 0.065535 0.050469 5C 2dz2 0.000520 0.139311 -0.345419 -0.008668 0.120977 0.142524 5C 2dxz 0.182686 0.102152 -0.376271 0.073712 0.680474 0.438189 5C 2dyz -0.142551 -0.035753 -0.312107 0.021108 -0.631832 -0.615128 5C 2dx2y2 -0.468827 -0.316732 0.458983 0.088169 -0.796874 -0.613891 5C 2dxy -0.200621 0.085826 0.153394 -0.048210 -0.841219 -0.638087 5C 1f0 0.005740 0.012828 -0.014517 -0.010830 0.005812 -0.001096 5C 1f+1 -0.006619 0.016007 -0.034738 -0.029744 -0.002965 0.006986 5C 1f-1 0.035452 -0.042184 0.004478 0.024250 -0.038189 -0.047141 5C 1f+2 0.016825 0.010640 -0.005493 0.012022 0.005397 -0.006522 5C 1f-2 -0.020987 0.024423 0.061027 0.002233 -0.019277 -0.020553 5C 1f+3 0.013594 -0.010963 -0.057432 0.000126 -0.015968 -0.022333 5C 1f-3 -0.006860 -0.029536 0.017772 -0.008283 0.015191 0.030968 6C 1s -0.011712 0.002358 -0.006162 -0.002995 -0.007606 -0.007542 6C 2s -0.037878 0.011191 -0.021851 -0.006993 -0.031595 -0.020343 6C 3s 0.283944 0.001199 -0.418512 0.046137 0.568493 0.045883 6C 4s -0.140539 -1.057579 3.879212 -0.071159 -2.412563 0.678599 6C 5s 0.031706 0.110385 5.558539 0.802744 -1.370432 1.467822 6C 1pz -0.120519 0.076057 -0.021670 -0.036086 0.049422 -0.063419 6C 1px 0.207501 0.181030 0.095066 0.010366 0.046004 -0.094966 6C 1py 0.085728 -0.171119 0.010380 -0.041566 0.033980 0.051133 6C 2pz 0.039852 0.059855 -0.810997 0.134686 -0.625827 0.269493 6C 2px -0.222821 -0.023552 -0.459299 0.201366 0.017125 0.297916 6C 2py 0.010512 -0.008279 1.310826 0.027127 0.638864 -0.365594 6C 3pz -0.177588 1.690581 -3.186636 -0.168694 -0.602147 -0.483529 6C 3px 0.898833 1.184326 -1.948202 0.154065 -0.293842 -0.250525 6C 3py 0.157445 -2.818481 5.280273 0.036998 1.539186 0.423714 6C 1dz2 0.008216 0.001755 0.001157 0.007922 -0.022844 0.023819 6C 1dxz 0.016501 -0.037634 0.040421 -0.006963 0.050570 -0.013716 6C 1dyz 0.026350 0.078638 -0.032366 0.023913 -0.082867 0.018391 6C 1dx2y2 0.016279 0.058845 -0.041057 0.044020 -0.091891 0.037908 6C 1dxy -0.028069 0.031175 -0.043432 0.014524 -0.083195 0.025586 6C 2dz2 0.019018 0.126151 -0.327122 0.008570 -0.178512 0.072123 6C 2dxz -0.146270 0.126726 -0.317541 -0.008162 -0.827168 0.204582 6C 2dyz 0.135014 0.020959 -0.387193 -0.088692 0.780985 -0.351214 6C 2dx2y2 0.420418 -0.285176 0.373409 -0.133456 0.987564 -0.271626 6C 2dxy 0.193762 -0.018613 0.134525 -0.070457 1.006421 -0.328380 6C 1f0 0.006105 -0.015362 0.016280 -0.009942 0.005976 0.004903 6C 1f+1 -0.009578 -0.012135 0.033135 -0.029202 0.000449 -0.001363 6C 1f-1 0.039006 0.037811 0.001285 0.028742 -0.049592 0.025036 6C 1f+2 0.016144 -0.011518 0.004661 0.012307 0.003845 0.004425 6C 1f-2 -0.021385 -0.015237 -0.062615 0.005746 -0.030063 0.013548 6C 1f+3 0.011957 0.011408 0.057380 0.004087 -0.018144 0.016001 6C 1f-3 -0.004451 0.028766 -0.019680 -0.014404 0.023594 -0.023509 7C 1s 0.014930 -0.001968 0.010278 -0.008910 0.000766 -0.004598 7C 2s 0.049174 -0.004292 0.035613 -0.034086 -0.000268 -0.008995 7C 3s -0.254440 -0.014461 0.292007 0.579535 0.000113 -0.114302 7C 4s -0.523837 -0.117966 -3.741492 -2.369203 0.050977 1.191826 7C 5s -1.042755 2.002327 -5.464918 -1.173881 -0.899317 1.329092 7C 1pz -0.045669 0.205515 0.003162 -0.044692 -0.019408 -0.065180 7C 1px 0.133971 -0.057079 0.099918 0.002187 -0.056591 0.033246 7C 1py 0.045143 0.078022 0.030909 0.043391 0.020612 -0.082563 7C 2pz 0.848450 -0.576170 1.332179 -0.268904 -0.050483 0.570618 7C 2px -0.478007 0.385989 0.284564 -0.323804 -0.223705 0.131542 7C 2py 0.257837 -0.100781 0.950800 -0.463248 -0.299287 0.483652 7C 3pz -0.414183 0.691150 5.618796 -1.170152 0.128378 0.456257 7C 3px 0.453082 0.155456 1.199177 -0.337566 -0.224781 0.097550 7C 3py -0.067502 0.417141 3.804102 -0.505405 0.122352 -0.002278 7C 1dz2 -0.003133 -0.041800 -0.058768 0.074193 0.043113 -0.062617 7C 1dxz 0.000669 -0.010611 -0.013700 0.035299 0.013679 -0.038111 7C 1dyz 0.004652 -0.050470 -0.062092 0.089712 0.024307 -0.061460 7C 1dx2y2 0.027758 0.011967 0.051608 -0.035944 -0.017721 0.019651 7C 1dxy 0.002036 -0.011336 0.010135 -0.001021 -0.001051 -0.004564 7C 2dz2 0.155468 0.245116 0.301601 -0.809046 -0.300303 0.477538 7C 2dxz 0.752223 -0.225717 0.275704 -0.378351 -0.062033 0.180116 7C 2dyz 0.421709 -0.033777 -0.164363 -0.976055 -0.234385 0.687307 7C 2dx2y2 -0.431951 -0.098905 -0.654229 0.829789 0.205402 -0.539092 7C 2dxy 0.005464 -0.082156 -0.341681 0.110278 0.096498 -0.032665 7C 1f0 -0.032806 0.027097 -0.017925 -0.039642 -0.018091 0.038345 7C 1f+1 -0.016868 -0.008949 -0.039006 -0.020563 -0.016173 0.029221 7C 1f-1 -0.007490 0.024708 -0.025187 -0.000019 0.006659 -0.006525 7C 1f+2 0.017588 -0.016616 0.048049 -0.021602 -0.014926 0.024822 7C 1f-2 -0.006942 -0.002752 0.024306 -0.014445 -0.002875 0.013322 7C 1f+3 0.012949 -0.010754 0.012908 0.014021 -0.006315 -0.008819 7C 1f-3 -0.003602 0.001907 -0.056719 0.007440 0.030769 -0.004451 8C 1s -0.003690 -0.005559 0.012156 -0.000063 -0.005679 0.004473 8C 2s -0.010803 -0.002717 0.037720 0.004848 -0.029321 0.017149 8C 3s 0.087992 0.106382 -0.423365 0.007447 -0.068791 -0.022336 8C 4s 0.015453 -0.531640 1.182944 -0.232633 2.017589 -0.640687 8C 5s 0.495983 -3.786973 2.691538 -0.620725 2.946099 -0.469170 8C 1pz 0.071492 -0.069420 0.085231 0.024659 -0.141602 0.093185 8C 1px -0.109317 -0.100305 0.012152 -0.004576 -0.065914 0.040736 8C 1py 0.066582 0.141269 -0.128853 0.072643 -0.178364 0.112365 8C 2pz -0.379103 0.008834 -0.283720 -0.027775 -0.510481 0.148889 8C 2px 0.104467 0.257045 0.012805 0.068996 -0.318844 0.121007 8C 2py 0.071067 -0.095455 0.391134 -0.156212 1.390165 -0.638690 8C 3pz -0.099469 0.528362 -0.397503 0.176813 -0.781561 0.141753 8C 3px -0.301246 0.298370 -0.307944 0.065483 -0.527622 0.100550 8C 3py -0.040455 -0.843515 0.584422 -0.059794 0.502668 0.055412 8C 1dz2 0.039326 0.035000 -0.017316 0.016169 -0.046483 0.020965 8C 1dxz -0.034710 -0.019531 -0.011877 -0.019285 -0.002217 -0.011619 8C 1dyz -0.031161 0.030470 -0.036012 -0.005772 -0.010793 -0.019582 8C 1dx2y2 0.012039 0.024519 -0.040840 0.026749 -0.045466 0.030268 8C 1dxy 0.033589 0.043198 0.002420 0.017900 -0.018290 0.006346 8C 2dz2 -0.052383 -0.020171 -0.021388 -0.065315 -0.018997 -0.071791 8C 2dxz 0.050303 0.040059 0.038341 0.022929 0.135903 -0.063050 8C 2dyz -0.051410 -0.015241 -0.016410 0.054262 -0.251641 0.120526 8C 2dx2y2 -0.047327 -0.033889 -0.005630 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0.000908 34O 1dxz 0.001369 0.002582 0.000401 0.003497 -0.003643 0.001747 34O 1dyz -0.006356 -0.004614 -0.002293 -0.004562 -0.000349 0.000846 34O 1dx2y2 0.000873 0.000881 -0.000457 0.003301 0.002659 -0.003839 34O 1dxy -0.004266 -0.008575 -0.002354 -0.003467 0.007739 -0.001378 34O 2dz2 -0.127412 -0.183832 0.189698 -0.004727 0.007089 0.039792 34O 2dxz -0.065068 0.000747 0.098037 -0.000988 -0.357911 0.118429 34O 2dyz -0.178475 -0.115706 0.076755 -0.020336 -0.143568 0.079973 34O 2dx2y2 0.034121 0.163935 -0.258114 0.014133 0.249334 -0.166105 34O 2dxy 0.092269 -0.182386 0.026824 -0.083367 0.399118 -0.083626 34O 1f0 0.002673 -0.002002 0.002222 0.000432 0.006878 0.000780 34O 1f+1 0.009539 0.006701 0.007029 0.004521 -0.007010 0.001579 34O 1f-1 -0.001569 0.001514 -0.004788 -0.001085 -0.002134 0.001214 34O 1f+2 -0.000574 0.007018 -0.004562 -0.000973 -0.002346 0.000667 34O 1f-2 0.000608 -0.002095 0.004039 -0.002373 0.007166 -0.002893 34O 1f+3 0.002008 0.007525 0.003542 0.000103 -0.008063 -0.003177 34O 1f-3 -0.004488 -0.001682 -0.012041 0.004408 -0.007783 0.006086 35O 1s -0.002631 -0.000312 0.003116 0.004497 0.000506 -0.001762 35O 2s -0.009343 -0.001333 0.007623 0.013650 0.002201 -0.005849 35O 3s 0.065483 0.007558 -0.029261 -0.034466 -0.006187 0.014375 35O 4s -0.188238 0.013670 -0.271027 -0.429344 -0.077808 0.259084 35O 5s 0.720555 0.484535 4.663095 0.236020 -0.259807 -0.173501 35O 1pz 0.067775 -0.012363 -0.063661 -0.124029 -0.010871 0.022614 35O 1px 0.041786 -0.028847 0.086926 0.113186 0.015173 -0.080569 35O 1py 0.001444 0.055307 0.032391 -0.070601 0.009666 0.013128 35O 2pz -0.015230 0.035432 0.147933 0.018042 -0.015586 0.048178 35O 2px -0.077422 0.090124 0.211735 -0.259535 -0.083903 0.182030 35O 2py -0.003493 -0.000275 0.141738 -0.051197 -0.089012 0.064770 35O 3pz 0.570899 -0.091925 -0.564161 -0.606652 -0.196643 0.156881 35O 3px 0.388614 0.217401 2.562301 0.356936 -0.286808 -0.313600 35O 3py 0.356195 0.012290 0.671359 -0.339135 -0.060523 0.150802 35O 1dz2 -0.001707 0.000609 -0.001610 -0.002734 0.003623 0.004623 35O 1dxz 0.000521 -0.004642 0.005843 -0.005803 -0.000280 0.007027 35O 1dyz 0.000318 0.000702 0.004320 -0.003092 -0.006053 0.001993 35O 1dx2y2 0.004431 0.000563 -0.000563 0.000987 0.003433 -0.002189 35O 1dxy 0.004971 -0.000553 0.008316 -0.003106 -0.002612 0.002228 35O 2dz2 -0.049297 -0.016574 -0.239798 -0.046374 0.054317 0.068342 35O 2dxz 0.265771 -0.036368 0.020749 -0.417285 -0.117394 0.230069 35O 2dyz 0.119264 0.072337 0.129767 -0.059912 -0.090555 -0.026843 35O 2dx2y2 0.093297 -0.030417 0.317474 0.235521 0.008740 -0.182363 35O 2dxy 0.198077 0.046110 0.413335 -0.157241 -0.085807 0.090298 35O 1f0 0.002818 -0.001519 -0.003050 0.003030 0.003551 -0.003615 35O 1f+1 0.004510 0.000620 0.004501 -0.003671 0.000451 0.001929 35O 1f-1 0.003201 -0.002351 -0.003081 -0.003720 0.000077 -0.001548 35O 1f+2 -0.003948 0.001918 0.000159 0.001312 0.002902 -0.000508 35O 1f-2 -0.001915 0.000646 0.006358 -0.007707 -0.003138 0.006870 35O 1f+3 0.003191 0.002530 0.002803 -0.003874 -0.000191 0.000772 35O 1f-3 0.007731 -0.001075 -0.002513 -0.004983 -0.004390 0.004180 396 397 398 399 400 401 2.32807 2.34244 2.36126 2.36657 2.37324 2.38435 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000220 -0.000031 -0.000257 -0.001313 0.000262 0.009247 0Cu 2s 0.000122 -0.000002 -0.000163 0.000341 -0.000145 -0.006456 0Cu 3s -0.002789 -0.000422 -0.003789 -0.017300 0.003324 0.115001 0Cu 4s 0.001728 0.000921 0.003970 0.015072 -0.001993 -0.065028 0Cu 5s 0.008869 0.010965 -0.036004 -0.038289 -0.013472 -0.532764 0Cu 6s 0.006411 -0.002225 0.108145 0.125456 -0.067942 -0.368062 0Cu 1pz -0.020590 0.004271 -0.001098 0.000720 0.015282 -0.020067 0Cu 1px -0.001645 0.001710 -0.002811 0.002903 0.002859 0.054388 0Cu 1py -0.010401 -0.003384 0.008436 -0.002663 0.005881 0.003585 0Cu 2pz 0.079206 -0.015128 0.006608 -0.006313 -0.053991 0.074366 0Cu 2px 0.007129 -0.006190 0.012490 -0.011126 -0.009851 -0.202038 0Cu 2py 0.037840 0.012480 -0.036762 0.006055 -0.021213 -0.014305 0Cu 3pz -0.133296 0.014407 -0.032870 0.042652 0.046190 -0.099950 0Cu 3px -0.018637 0.007229 -0.037428 0.017341 0.006281 0.276969 0Cu 3py -0.045848 -0.015965 0.100613 0.027718 0.022968 0.029334 0Cu 1dz2 -0.003312 0.011776 0.027334 -0.028656 -0.025907 0.010126 0Cu 1dxz -0.002176 -0.020940 0.007627 -0.007361 -0.025109 0.002536 0Cu 1dyz 0.010146 0.000396 -0.050175 0.050175 0.037271 0.004775 0Cu 1dx2y2 -0.000565 -0.007585 0.006662 -0.026469 -0.026101 -0.014033 0Cu 1dxy -0.003973 -0.001930 0.006452 0.016612 0.000357 -0.011089 0Cu 2dz2 -0.002079 -0.003234 -0.023972 0.028278 0.020358 -0.003616 0Cu 2dxz 0.003530 0.007647 0.002843 0.003470 0.011809 -0.000084 0Cu 2dyz -0.015623 0.007395 -0.009386 0.018341 0.014840 0.002021 0Cu 2dx2y2 -0.002339 0.004081 -0.008890 0.013829 0.015510 0.001837 0Cu 2dxy -0.001712 0.003464 -0.018947 0.003517 0.015752 0.003465 0Cu 3dz2 0.024131 0.021254 0.054111 -0.083441 -0.043682 -0.024755 0Cu 3dxz -0.017184 0.041662 -0.055470 -0.001178 0.059707 -0.015980 0Cu 3dyz 0.026438 0.100386 0.383510 -0.444512 -0.328323 -0.020620 0Cu 3dx2y2 0.012176 0.027611 0.054817 0.027578 0.014112 0.060131 0Cu 3dxy 0.021302 0.046973 0.111892 -0.150517 -0.124598 0.033804 0Cu 4pz 0.036880 0.041672 0.219600 -0.310474 0.314641 0.010090 0Cu 4px -0.006304 -0.003718 0.240181 0.030421 0.067710 -0.079686 0Cu 4py 0.052388 -0.014713 -0.439388 -0.313341 0.076922 -0.064581 0Cu 4dz2 0.017090 -0.253029 -0.014894 0.039220 0.056605 -0.191061 0Cu 4dxz -0.085883 0.033739 0.161216 -0.193591 0.089362 -0.173617 0Cu 4dyz -0.146102 -0.738408 -0.042617 0.281846 0.835978 -0.160018 0Cu 4dx2y2 -0.009939 -0.122563 0.070705 -0.143278 0.015679 0.183460 0Cu 4dxy -0.135003 -0.275138 -0.302072 -0.250986 0.372486 -0.032588 0Cu 1f0 0.000623 -0.001449 0.004120 0.002839 0.002189 0.000601 0Cu 1f+1 -0.002121 0.002505 0.000219 0.001248 -0.002152 0.000950 0Cu 1f-1 -0.001493 -0.003646 0.001827 0.010360 -0.002996 0.001366 0Cu 1f+2 0.003796 -0.001221 0.004628 -0.003273 0.005935 0.000122 0Cu 1f-2 0.000963 0.006157 0.009515 0.000970 -0.002032 0.002118 0Cu 1f+3 -0.002444 -0.001021 -0.005749 0.000549 -0.002315 -0.000234 0Cu 1f-3 0.000714 -0.003415 0.002123 0.004016 0.001127 0.000205 1Cu 1s 0.000301 0.000041 0.000269 0.001283 -0.000374 0.009336 1Cu 2s -0.000168 -0.000058 0.000119 -0.000291 0.000206 -0.006119 1Cu 3s 0.003812 0.000469 0.003880 0.016981 -0.004753 0.116784 1Cu 4s -0.002407 0.000349 -0.003720 -0.015158 0.003066 -0.069265 1Cu 5s -0.011662 0.010564 0.033175 0.039172 0.013388 -0.518553 1Cu 6s -0.007829 -0.007787 -0.104785 -0.122098 0.068591 -0.363885 1Cu 1pz -0.022464 -0.004297 -0.000052 0.002082 0.014071 0.021173 1Cu 1px -0.002259 -0.001502 -0.002843 0.003713 0.002389 -0.054010 1Cu 1py -0.009959 0.003117 0.009314 -0.003681 0.005549 -0.002803 1Cu 2pz 0.086444 0.015342 0.002716 -0.011223 -0.049793 -0.078766 1Cu 2px 0.009496 0.005472 0.012617 -0.014121 -0.008194 0.200770 1Cu 2py 0.036254 -0.011543 -0.040108 0.010002 -0.020072 0.011242 1Cu 3pz -0.145338 -0.015515 -0.027674 0.048083 0.042844 0.108334 1Cu 3px -0.022571 -0.006646 -0.037723 0.021256 0.004728 -0.276032 1Cu 3py -0.044053 0.015067 0.106081 0.021217 0.022179 -0.023979 1Cu 1dz2 0.004673 0.011614 -0.027582 0.029044 0.024730 0.012803 1Cu 1dxz 0.000967 -0.021876 -0.006479 0.006273 0.026238 0.002862 1Cu 1dyz -0.010165 0.004281 0.050689 -0.050738 -0.037435 0.000778 1Cu 1dx2y2 0.000424 -0.008541 -0.006638 0.026541 0.026273 -0.012525 1Cu 1dxy 0.003685 -0.000766 -0.004729 -0.018269 -0.000473 -0.012582 1Cu 2dz2 0.001677 -0.002138 0.023113 -0.026502 -0.018678 -0.006931 1Cu 2dxz -0.003033 0.008444 -0.003280 -0.003175 -0.012128 -0.000990 1Cu 2dyz 0.016484 0.009225 0.005562 -0.014429 -0.013030 0.000360 1Cu 2dx2y2 0.002581 0.005116 0.007963 -0.013008 -0.014825 0.002309 1Cu 2dxy 0.001904 0.004181 0.016960 -0.000891 -0.014632 0.003210 1Cu 3dz2 -0.028853 0.008639 -0.048056 0.069323 0.037198 -0.016252 1Cu 3dxz 0.019616 0.043757 0.051838 0.006084 -0.062940 -0.012755 1Cu 3dyz -0.033119 0.057864 -0.367090 0.421492 0.313719 0.014055 1Cu 3dx2y2 -0.013264 0.024127 -0.049828 -0.033628 -0.020372 0.054118 1Cu 3dxy -0.021217 0.031845 -0.108266 0.141882 0.116148 0.047347 1Cu 4pz 0.048851 -0.044295 0.217894 -0.298968 0.295455 -0.023878 1Cu 4px -0.002910 0.002872 0.239230 0.031550 0.061965 0.083970 1Cu 4py 0.061668 0.013972 -0.443242 -0.306885 0.069460 0.062437 1Cu 4dz2 -0.007649 -0.239575 -0.016206 0.019962 0.002127 -0.182513 1Cu 4dxz 0.078933 0.025338 -0.156175 0.187651 -0.088734 -0.160964 1Cu 4dyz 0.167862 -0.676552 -0.027033 -0.134360 -0.708454 -0.169316 1Cu 4dx2y2 0.004703 -0.130261 -0.081399 0.174708 0.013705 0.188380 1Cu 4dxy 0.154396 -0.249054 0.272943 0.302271 -0.322031 -0.028109 1Cu 1f0 0.000677 0.001410 0.004422 0.002732 0.002078 -0.000379 1Cu 1f+1 -0.002098 -0.002516 0.000133 0.001450 -0.001899 -0.000933 1Cu 1f-1 -0.001663 0.003556 0.001978 0.010061 -0.003074 -0.000957 1Cu 1f+2 0.003954 0.001261 0.004937 -0.003320 0.005663 -0.000267 1Cu 1f-2 0.001119 -0.005950 0.009422 0.001685 -0.001484 -0.002260 1Cu 1f+3 -0.002552 0.000938 -0.005959 0.000455 -0.002274 0.000221 1Cu 1f-3 0.000646 0.003331 0.002330 0.003702 0.000875 -0.000037 2C 1s 0.003169 0.003109 -0.000550 -0.001815 -0.000816 -0.000940 2C 2s 0.003280 0.012935 -0.001105 -0.002315 -0.003539 -0.001760 2C 3s -0.139720 -0.073699 0.020275 0.022028 0.069632 0.189815 2C 4s 0.584112 -0.186354 -0.028622 0.190398 -0.345617 -1.077927 2C 5s 1.045350 -0.284438 0.040874 -0.420968 0.200735 0.101713 2C 1pz -0.139307 0.046080 0.013954 0.102486 -0.041050 0.038676 2C 1px -0.112032 0.077622 0.013575 0.051222 0.007141 0.040030 2C 1py 0.015868 -0.135576 0.016215 -0.017545 0.071447 0.098790 2C 2pz 0.281686 -0.129030 -0.139896 0.208885 -0.219899 -0.741896 2C 2px 0.016672 -0.049552 0.152848 -0.163467 -0.163575 -0.262012 2C 2py -0.066722 -0.045942 0.183191 0.053253 0.026338 -0.132761 2C 3pz 0.272737 -0.039989 -0.002706 0.010150 -0.064372 -0.033692 2C 3px -0.004974 0.095108 0.029484 0.055588 0.043699 -0.000141 2C 3py 0.194480 -0.222360 0.052035 -0.073042 0.118415 0.117728 2C 1dz2 0.065378 -0.024610 -0.052038 -0.009924 0.017003 -0.033872 2C 1dxz 0.030144 -0.024009 0.025942 -0.086603 -0.015089 -0.003817 2C 1dyz 0.007222 0.017499 0.002841 0.024250 -0.002423 -0.020648 2C 1dx2y2 -0.020392 0.000657 -0.020899 0.026157 0.005204 -0.009081 2C 1dxy -0.017405 0.010463 0.056404 -0.062073 -0.061013 -0.018827 2C 2dz2 -0.067456 0.075368 0.092836 0.150908 -0.317509 -0.316517 2C 2dxz -0.068539 -0.068005 -0.000609 0.235612 0.208924 0.060017 2C 2dyz 0.006258 -0.060672 0.033428 -0.114379 -0.004553 -0.069532 2C 2dx2y2 -0.220652 0.360048 0.066789 0.149162 -0.416354 -0.410655 2C 2dxy 0.050781 0.124105 -0.322756 0.455021 -0.018237 -0.351743 2C 1f0 0.004846 -0.005261 -0.031919 0.042019 0.038922 -0.016384 2C 1f+1 -0.045004 0.071309 0.011218 0.029167 -0.116557 -0.088697 2C 1f-1 0.069707 -0.056359 -0.003252 -0.030705 0.016437 -0.016093 2C 1f+2 0.054670 -0.065971 0.008775 -0.079350 0.027699 0.033389 2C 1f-2 0.065500 -0.058920 0.022635 -0.081089 0.025476 0.011784 2C 1f+3 -0.067696 0.010870 0.017031 0.011469 0.021354 0.036969 2C 1f-3 -0.010771 0.060505 -0.008403 0.047141 -0.049304 -0.052794 3C 1s 0.003402 -0.003098 0.002488 -0.000100 -0.000880 0.000257 3C 2s 0.007963 -0.013066 0.001693 -0.000856 -0.002780 0.000964 3C 3s -0.077097 0.071390 -0.058445 0.003445 0.033211 0.162134 3C 4s -0.024447 0.201009 -0.001857 0.011501 -0.116177 -1.057930 3C 5s 0.515234 0.287511 0.966829 0.176413 -0.218662 0.038300 3C 1pz -0.039697 0.132146 0.032651 0.038451 0.057939 0.076497 3C 1px 0.027934 0.056258 -0.013171 0.033700 -0.033871 0.002746 3C 1py 0.083525 0.075911 0.174387 0.038750 0.013870 -0.041464 3C 2pz -0.166227 0.044386 0.006908 0.080154 -0.093953 -0.317633 3C 2px 0.014817 0.015295 -0.154248 0.258446 0.039343 -0.176457 3C 2py 0.090273 -0.153348 0.028718 0.133101 0.049336 0.672992 3C 3pz -0.013256 0.195707 0.166853 0.088556 0.040815 0.057859 3C 3px 0.045032 0.133628 0.090424 0.060775 -0.103830 0.011551 3C 3py -0.135596 -0.001022 -0.070524 0.004439 0.079885 -0.004782 3C 1dz2 -0.007590 -0.008252 0.016821 -0.019156 -0.039809 -0.000736 3C 1dxz 0.011213 -0.001275 -0.025420 0.063461 0.040439 0.006078 3C 1dyz 0.009550 0.019415 -0.008727 0.024440 0.035110 0.040092 3C 1dx2y2 -0.030678 -0.036339 -0.105031 0.041171 0.006757 -0.011571 3C 1dxy -0.025215 0.003580 0.021678 -0.042502 -0.016169 0.014486 3C 2dz2 0.151279 0.253498 0.176848 0.468569 0.283264 0.353432 3C 2dxz -0.074996 0.275813 0.461076 -0.037613 0.023363 0.248395 3C 2dyz 0.018263 0.006188 0.067207 -0.002869 -0.116827 0.080462 3C 2dx2y2 0.121228 -0.069904 0.266386 -0.245724 -0.074205 0.197465 3C 2dxy -0.041696 -0.057136 -0.055108 0.058677 0.184862 0.109141 3C 1f0 -0.023536 -0.064069 -0.068065 -0.038889 0.010087 -0.001723 3C 1f+1 0.026331 -0.044074 -0.018155 -0.038020 -0.049002 -0.052438 3C 1f-1 0.042913 0.040783 0.052024 0.017918 -0.003770 0.008197 3C 1f+2 -0.015197 -0.071617 -0.112801 -0.007935 -0.000228 -0.003073 3C 1f-2 0.005255 0.057924 0.087795 0.014520 0.026758 0.059453 3C 1f+3 -0.017550 -0.015042 -0.050351 0.012096 0.056748 -0.018486 3C 1f-3 0.019278 0.064300 0.063746 0.077260 0.052573 0.051080 4C 1s 0.006314 0.007419 -0.000364 -0.003243 -0.002955 -0.008148 4C 2s 0.015655 0.025103 -0.000147 -0.006457 -0.009981 -0.022073 4C 3s 0.090869 -0.456565 0.003262 0.184040 -0.042286 -0.095577 4C 4s -1.048470 1.910724 -0.097176 -1.286713 0.833336 1.445604 4C 5s -1.107565 1.318652 -0.019856 -0.035560 0.037960 0.934490 4C 1pz 0.029670 -0.074289 -0.014286 -0.076209 0.080694 0.111958 4C 1px 0.064136 -0.096532 -0.022948 -0.053067 0.004143 -0.019930 4C 1py 0.022569 -0.045497 0.000241 -0.055891 0.054716 0.100841 4C 2pz 0.008699 0.383382 -0.135643 0.052289 0.086572 -0.335850 4C 2px -0.353598 0.255894 0.426470 -0.313357 -0.400852 -0.065809 4C 2py -0.146900 0.367757 0.057606 -0.000375 -0.264859 -0.476469 4C 3pz 0.629085 0.349490 0.110157 -0.029627 0.066944 0.290486 4C 3px 0.070753 -0.008848 0.008391 -0.172273 -0.308736 0.004870 4C 3py 0.289896 0.351169 -0.026943 -0.060402 -0.125621 0.282992 4C 1dz2 0.050619 -0.036461 0.011112 -0.044876 0.028000 0.011645 4C 1dxz 0.049042 -0.024828 -0.010753 -0.013558 0.020142 0.018186 4C 1dyz 0.044171 0.012426 -0.004502 0.014197 -0.044604 -0.097003 4C 1dx2y2 -0.010011 0.001618 0.016826 0.003053 0.014102 0.040103 4C 1dxy 0.031811 0.005517 -0.016139 0.022543 -0.007114 -0.023344 4C 2dz2 0.100234 0.221648 -0.011418 -0.166755 -0.187414 0.014106 4C 2dxz 0.019057 0.120062 -0.064722 0.136171 0.026415 -0.143221 4C 2dyz -0.041279 0.251842 -0.099467 -0.125598 0.279447 0.461757 4C 2dx2y2 -0.136849 -0.066118 -0.086168 0.340222 0.050130 -0.189964 4C 2dxy -0.191761 0.106933 0.236296 -0.199964 -0.165765 0.047884 4C 1f0 0.032095 0.000651 -0.040755 0.024964 -0.028030 -0.073650 4C 1f+1 0.006257 0.006927 -0.002518 -0.007108 -0.041421 -0.064614 4C 1f-1 0.023014 -0.016208 -0.010716 -0.002979 0.017713 0.018164 4C 1f+2 0.009665 0.000210 -0.010492 -0.012488 -0.017052 -0.016230 4C 1f-2 -0.002913 -0.015376 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0.022573 -0.085808 0.029722 -0.017158 9C 1f+3 -0.066081 -0.007191 0.014808 0.011901 0.032733 -0.040171 9C 1f-3 -0.017962 -0.063287 -0.004861 0.045624 -0.051311 0.048849 10H 1s -0.082493 0.103083 -0.063985 0.209017 0.031360 -0.055506 10H 2s 0.056886 -0.200645 -0.099401 0.099133 0.222158 0.256460 10H 3s -0.067939 0.016086 -0.049854 0.197875 -0.051794 -0.038128 10H 1pz -0.029439 0.048890 -0.017462 0.039864 -0.117693 -0.036262 10H 1px -0.006812 -0.006302 0.066048 -0.181003 0.008077 0.074566 10H 1py 0.136451 -0.287638 0.024874 -0.231496 0.317345 0.412360 11H 1s 0.282362 -0.298818 -0.014065 -0.271603 0.244985 0.185849 11H 2s -0.472164 0.613884 -0.146991 0.480287 -0.588198 -0.564790 11H 3s 0.160102 -0.091077 0.018392 -0.080778 0.111042 0.122515 11H 1pz -0.123262 0.214908 -0.044324 0.213850 -0.282952 -0.286437 11H 1px -0.134365 0.101869 0.013052 0.060248 0.003097 0.007242 11H 1py -0.033709 0.017162 0.048904 0.089116 -0.063839 -0.083667 12H 1s 0.030702 0.079991 0.062184 -0.041432 -0.242345 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-0.071743 30O 2dxy 0.084572 0.005866 -0.089231 -0.005376 0.040950 -0.039100 30O 1f0 0.003593 0.001610 0.001271 -0.001124 -0.000458 -0.000687 30O 1f+1 -0.001023 0.001257 0.002919 -0.000855 0.001828 -0.000898 30O 1f-1 -0.003373 0.001277 0.002050 0.002281 -0.001180 0.003411 30O 1f+2 -0.005283 -0.004649 -0.004626 0.002037 0.002534 0.003223 30O 1f-2 -0.002306 -0.009831 -0.006411 -0.001453 -0.002377 -0.007374 30O 1f+3 -0.002562 0.001737 0.002910 -0.005200 -0.002958 0.002201 30O 1f-3 -0.003716 -0.002391 -0.003163 -0.002734 0.002526 -0.001238 31O 1s 0.005127 -0.001551 0.004910 -0.000348 -0.003235 -0.004345 31O 2s 0.015496 -0.005288 0.013043 0.000310 -0.010025 -0.013571 31O 3s -0.053341 0.034441 -0.027275 -0.024718 0.041740 0.063664 31O 4s -0.167434 -0.140506 -0.306929 0.204745 0.123685 0.076999 31O 5s -0.610734 0.950625 0.744083 -0.663779 -0.655568 0.232556 31O 1pz -0.014211 0.000428 -0.081356 0.059061 0.014238 -0.020635 31O 1px -0.057502 -0.029995 -0.130050 -0.000475 0.025531 0.024306 31O 1py 0.021208 0.004018 0.121769 0.019694 0.039190 -0.009269 31O 2pz -0.068335 0.041668 0.017950 -0.061114 -0.017751 0.082323 31O 2px 0.184560 -0.041492 0.198427 0.016574 -0.041571 -0.093081 31O 2py 0.086361 -0.036376 -0.121560 0.023442 0.019437 -0.064431 31O 3pz -0.268495 0.179009 0.136718 0.275123 0.074008 0.018446 31O 3px 0.002842 -0.693350 -0.694964 0.277915 0.459103 0.024036 31O 3py 0.328759 -0.156600 -0.180681 -0.041424 0.035844 0.093795 31O 1dz2 0.000300 0.001375 -0.006216 0.000633 0.005668 0.000043 31O 1dxz 0.000033 0.002405 -0.002374 -0.000150 -0.001611 0.001480 31O 1dyz -0.001368 0.001374 -0.003753 0.002403 -0.001889 -0.000904 31O 1dx2y2 -0.000510 0.001825 -0.003373 0.002563 0.002873 -0.002635 31O 1dxy -0.000991 -0.002332 0.002533 0.001924 0.000906 -0.003938 31O 2dz2 -0.020392 -0.081109 -0.219733 0.161523 0.185030 0.008617 31O 2dxz 0.032824 -0.038429 -0.056821 -0.028660 -0.023459 -0.012700 31O 2dyz 0.063968 0.023909 -0.048079 0.059090 0.049294 0.025442 31O 2dx2y2 0.103491 0.182162 0.063501 0.113280 0.110934 -0.065478 31O 2dxy -0.088357 0.011333 0.090057 -0.000501 -0.050224 -0.042845 31O 1f0 0.003864 -0.001711 0.000983 -0.000560 0.000191 0.000386 31O 1f+1 -0.001128 -0.001148 0.003103 -0.001369 0.001271 0.000789 31O 1f-1 -0.003198 -0.001220 0.002071 0.002118 -0.001449 -0.003330 31O 1f+2 -0.005320 0.004691 -0.004484 0.001746 0.002494 -0.003064 31O 1f-2 -0.002577 0.009847 -0.006101 -0.002186 -0.002875 0.007534 31O 1f+3 -0.002643 -0.001350 0.002554 -0.004185 -0.002271 -0.002512 31O 1f-3 -0.003773 0.002502 -0.002831 -0.003230 0.002071 0.001269 32O 1s 0.001606 0.000791 0.004837 0.006970 -0.001970 -0.005661 32O 2s 0.005231 0.002468 0.016339 0.023105 -0.006367 -0.018062 32O 3s -0.031484 -0.012251 -0.110280 -0.148231 0.036198 0.101045 32O 4s 0.042365 0.006789 0.184640 0.227868 -0.043021 -0.094289 32O 5s 0.001856 0.003824 -0.041550 -0.001796 0.009391 -0.058039 32O 1pz -0.292343 -0.135155 0.070294 -0.101470 0.155729 -0.046948 32O 1px -0.096294 -0.035232 0.087960 0.027493 0.032570 0.020927 32O 1py -0.012308 0.000671 -0.037644 -0.066892 0.014017 0.006972 32O 2pz 1.116476 0.523161 -0.281576 0.315186 -0.414736 0.120156 32O 2px 0.393001 0.176053 -0.197494 0.014025 -0.125510 0.026644 32O 2py 0.000179 -0.012475 0.060911 0.098038 -0.008686 -0.015752 32O 3pz -0.213814 -0.115270 -0.050744 0.028758 -0.027262 -0.025687 32O 3px -0.056568 0.003518 0.098593 0.075082 -0.078462 0.020693 32O 3py 0.027944 0.000162 0.112481 0.138819 -0.002997 -0.043139 32O 1dz2 -0.006372 -0.004858 0.003454 -0.002036 0.001905 0.000517 32O 1dxz 0.007479 0.005784 -0.004192 0.004519 -0.002237 0.003322 32O 1dyz -0.015739 -0.007191 0.002813 -0.004459 0.003241 -0.001483 32O 1dx2y2 0.003300 0.002516 -0.001001 0.002682 -0.001231 -0.002231 32O 1dxy -0.006098 -0.002541 0.005360 0.000097 0.000960 -0.001061 32O 2dz2 0.046715 -0.002010 0.077815 -0.031693 -0.009123 0.051430 32O 2dxz -0.053260 0.046105 0.014251 0.046379 -0.057508 0.054442 32O 2dyz 0.027279 0.047563 -0.095740 0.027604 -0.028770 -0.001994 32O 2dx2y2 -0.032228 0.016881 -0.042559 -0.027425 -0.008843 0.005187 32O 2dxy 0.023874 0.043396 0.094900 0.067626 -0.056661 0.041194 32O 1f0 0.005670 0.002583 0.003535 0.006963 -0.002243 0.000626 32O 1f+1 0.006682 0.004244 -0.005638 -0.001560 -0.001259 0.000386 32O 1f-1 0.035642 0.017008 -0.004838 0.013744 -0.013006 0.002276 32O 1f+2 -0.005079 -0.002684 -0.000834 -0.004907 0.001229 -0.001764 32O 1f-2 -0.051791 -0.025698 0.016727 -0.008548 0.018446 -0.005850 32O 1f+3 0.005262 0.002406 -0.001895 0.002906 -0.001331 -0.001536 32O 1f-3 0.026296 0.012826 -0.007354 0.004682 -0.008337 0.001871 33O 1s 0.003851 -0.000232 -0.000653 0.000819 0.001174 -0.002533 33O 2s 0.010374 0.000426 -0.001088 0.002044 0.004286 -0.009524 33O 3s -0.034785 -0.023563 -0.006240 0.002912 -0.032500 0.078648 33O 4s -0.004454 0.233642 0.126614 -0.136629 -0.036632 -0.132124 33O 5s -0.071083 -0.977238 -0.742807 0.512554 0.852173 -0.356986 33O 1pz -0.083576 -0.015626 0.011378 0.075868 -0.027419 0.002207 33O 1px -0.012032 0.057863 -0.000815 0.046079 -0.055528 0.077909 33O 1py -0.043057 0.000850 0.076669 0.006694 -0.069352 0.007618 33O 2pz 0.083358 -0.003680 -0.076004 0.016159 0.106341 -0.014227 33O 2px 0.021265 -0.019613 0.029855 -0.046517 0.044267 -0.035441 33O 2py 0.032642 0.000035 -0.071085 0.007202 0.065557 -0.001744 33O 3pz -0.223562 -0.199540 -0.056955 -0.329057 0.515656 -0.378031 33O 3px 0.084308 0.675241 0.309285 0.171619 -0.693984 0.433221 33O 3py -0.057158 0.162536 0.320181 -0.344467 -0.167848 0.003881 33O 1dz2 0.006680 0.000735 -0.001643 0.003253 0.004025 0.002792 33O 1dxz -0.001159 0.000621 0.000334 0.001491 -0.000609 0.004458 33O 1dyz 0.003735 -0.001791 -0.002948 -0.000762 -0.005897 0.005138 33O 1dx2y2 -0.000598 0.001272 -0.000269 0.000151 0.004332 -0.002640 33O 1dxy -0.000025 0.000538 0.000396 0.001868 0.002379 -0.000360 33O 2dz2 -0.004511 0.095354 -0.109384 0.287651 0.142305 0.098534 33O 2dxz 0.086365 0.095087 0.043696 0.020979 -0.169222 0.181003 33O 2dyz -0.041535 0.002740 -0.012947 0.078804 -0.050230 0.036625 33O 2dx2y2 0.013698 -0.139746 -0.062709 -0.074040 0.115178 -0.087227 33O 2dxy 0.032782 -0.080279 -0.089185 0.060709 0.112207 -0.046874 33O 1f0 0.000870 -0.000098 0.003160 0.000610 0.001638 0.000080 33O 1f+1 -0.002054 0.000719 0.000799 0.003312 0.001355 -0.001431 33O 1f-1 0.002312 0.003484 -0.002807 0.002316 0.001004 0.003310 33O 1f+2 -0.001144 -0.005456 -0.000608 0.003835 -0.000595 0.002282 33O 1f-2 0.000229 0.004581 -0.001090 0.000184 0.003364 -0.004505 33O 1f+3 -0.002958 -0.001030 0.001337 -0.000427 0.001978 -0.005528 33O 1f-3 0.001445 -0.000042 -0.003592 0.000306 0.000737 -0.000264 34O 1s 0.003578 0.000054 0.001162 0.002332 -0.000244 -0.003149 34O 2s 0.009580 -0.000865 0.003979 0.006718 -0.000707 -0.010841 34O 3s -0.026147 0.023390 -0.029046 -0.027859 0.000685 0.069399 34O 4s -0.099888 -0.219288 0.117368 -0.084494 -0.054765 -0.061183 34O 5s 0.211966 1.020860 -0.386635 0.732874 0.328649 0.242253 34O 1pz -0.060631 -0.008198 -0.021723 -0.058729 -0.061714 0.015580 34O 1px -0.009395 0.050366 0.007101 -0.005859 -0.003920 -0.040265 34O 1py 0.071650 0.012383 0.124465 0.044670 0.009240 -0.035664 34O 2pz 0.040829 0.002707 0.021078 0.044382 0.052917 -0.005299 34O 2px -0.013784 0.003960 -0.065327 0.051616 0.029702 0.094580 34O 2py -0.045590 -0.015743 -0.060491 -0.113457 -0.058928 -0.004700 34O 3pz -0.147732 -0.238535 0.200282 -0.290728 -0.244217 0.051130 34O 3px 0.021615 0.697165 0.410838 0.239830 0.372190 -0.137098 34O 3py 0.178200 0.148611 -0.195846 0.138107 -0.099608 0.095685 34O 1dz2 -0.001712 0.001582 0.000262 -0.005025 -0.004072 0.000438 34O 1dxz 0.001427 0.000530 0.001053 -0.004804 -0.002548 0.003470 34O 1dyz -0.001751 -0.001303 -0.000012 0.002821 0.000984 -0.003507 34O 1dx2y2 0.000429 -0.000238 0.001091 -0.003386 -0.000651 -0.003912 34O 1dxy -0.002573 -0.000310 -0.000281 -0.004146 -0.001006 -0.001205 34O 2dz2 0.011871 -0.047609 0.068921 -0.109721 -0.132079 -0.006213 34O 2dxz -0.085377 -0.113565 -0.023344 -0.143316 -0.116403 0.078014 34O 2dyz -0.007396 -0.041926 0.063900 -0.007195 0.000222 -0.015290 34O 2dx2y2 0.016600 0.142469 0.153421 -0.047484 -0.004632 -0.101468 34O 2dxy 0.112632 0.085797 0.218549 -0.151815 -0.133172 -0.023470 34O 1f0 0.001365 0.003741 -0.000533 -0.000774 -0.001847 -0.000150 34O 1f+1 0.000973 -0.004720 0.001621 -0.001999 0.001805 -0.001236 34O 1f-1 -0.000142 0.002692 -0.003545 0.002807 -0.000191 0.003145 34O 1f+2 -0.001294 0.003217 0.001462 -0.003333 -0.002713 0.002251 34O 1f-2 0.000414 0.000769 0.000453 0.000034 -0.002999 -0.002548 34O 1f+3 -0.000970 -0.003692 0.003159 0.001460 0.000027 -0.002042 34O 1f-3 -0.000310 0.001675 0.003177 -0.004374 0.000728 0.006476 35O 1s 0.005809 0.001807 0.001298 -0.003424 -0.001186 -0.003679 35O 2s 0.017395 0.005937 0.003800 -0.008443 -0.003035 -0.012000 35O 3s -0.067751 -0.034348 -0.015265 0.004003 0.000221 0.070155 35O 4s -0.057434 0.107292 -0.058612 0.344153 0.119701 0.012550 35O 5s -0.809155 -0.893770 0.527351 -0.847112 -0.114088 -0.344587 35O 1pz -0.063707 0.008238 -0.005469 0.131338 -0.066774 0.024938 35O 1px 0.007310 -0.010598 0.007480 -0.049546 -0.005078 -0.027138 35O 1py 0.007097 0.008344 -0.033983 0.106003 0.019820 -0.012250 35O 2pz 0.067706 -0.003283 0.053111 -0.166973 0.031485 -0.036450 35O 2px -0.150863 -0.079827 0.048213 0.102199 0.002096 0.033659 35O 2py -0.057602 -0.049445 0.039878 -0.059131 -0.025141 0.032090 35O 3pz -0.246254 0.178576 -0.189680 0.110616 0.130284 -0.042591 35O 3px -0.354825 -0.651212 0.129115 -0.706461 -0.003894 -0.417935 35O 3py -0.210181 -0.097837 -0.116330 0.042582 0.285590 -0.107724 35O 1dz2 0.003146 -0.000913 0.004614 -0.002124 -0.005808 0.003833 35O 1dxz 0.003430 0.002356 0.004091 -0.003082 -0.001996 0.000883 35O 1dyz 0.003415 -0.000084 -0.000414 -0.001736 -0.003206 0.002279 35O 1dx2y2 0.000599 0.002402 0.004033 -0.005960 -0.000184 -0.003022 35O 1dxy 0.002339 0.004133 -0.002572 -0.003861 0.000290 0.000463 35O 2dz2 0.074643 0.033409 0.091138 -0.027793 -0.173435 0.099543 35O 2dxz -0.069349 0.142548 0.130110 -0.033979 -0.129507 0.030147 35O 2dyz -0.029011 0.030884 0.068356 -0.057624 -0.068996 -0.043314 35O 2dx2y2 -0.040175 -0.106937 0.113231 -0.273773 -0.061388 -0.105401 35O 2dxy -0.041476 0.037376 -0.026563 -0.036951 0.017963 0.001964 35O 1f0 -0.004569 0.000884 0.005659 -0.002715 -0.001461 -0.001769 35O 1f+1 0.004863 0.003816 0.002024 -0.001663 0.002031 -0.001460 35O 1f-1 0.002730 0.006651 0.001904 -0.004046 0.001724 -0.005326 35O 1f+2 0.001179 -0.001310 0.001393 0.003077 0.002018 -0.000786 35O 1f-2 0.005974 -0.001246 0.000108 -0.000786 -0.006745 0.005797 35O 1f+3 0.006444 0.002356 -0.002554 0.000288 -0.003329 0.004651 35O 1f-3 0.006216 0.009206 -0.002619 -0.005001 0.000209 0.000766 402 403 404 405 406 407 2.38683 2.40560 2.40677 2.40759 2.41614 2.41792 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.001771 -0.002092 -0.002571 -0.000920 0.000555 0.004573 0Cu 2s -0.001174 0.001025 0.001817 0.001600 -0.000512 -0.004920 0Cu 3s 0.022138 -0.026750 -0.031943 -0.009866 0.006682 0.053901 0Cu 4s -0.012937 0.020206 0.017861 -0.006285 -0.003441 -0.018672 0Cu 5s -0.153115 0.063718 0.106925 0.119215 -0.020822 -0.412661 0Cu 6s -0.066440 0.139611 0.016411 -0.225094 0.064838 0.358243 0Cu 1pz -0.004296 -0.016581 0.001862 0.003701 -0.029947 -0.002215 0Cu 1px 0.008957 -0.010095 -0.001939 -0.010725 -0.008803 0.004983 0Cu 1py 0.006281 -0.003384 -0.007274 0.059436 0.001376 0.016817 0Cu 2pz 0.015944 0.058578 -0.006253 -0.017123 0.115557 0.006498 0Cu 2px -0.033213 0.037144 0.008200 0.038750 0.034563 -0.018078 0Cu 2py -0.023732 0.009800 0.022630 -0.223203 -0.007689 -0.064469 0Cu 3pz -0.022084 -0.050999 0.003712 0.054676 -0.196513 0.007352 0Cu 3px 0.044780 -0.047121 -0.020971 -0.043482 -0.064520 0.021657 0Cu 3py 0.035909 0.011208 0.009427 0.323685 0.035159 0.105885 0Cu 1dz2 -0.002488 0.024740 -0.021565 -0.001843 0.006724 0.004766 0Cu 1dxz 0.021126 -0.029926 0.024263 -0.005513 -0.045165 0.023816 0Cu 1dyz -0.001805 -0.022675 0.012341 -0.011590 -0.012366 0.004542 0Cu 1dx2y2 0.013039 -0.004370 0.012891 -0.005185 -0.033548 -0.029951 0Cu 1dxy -0.009061 -0.010729 0.019184 0.045652 0.005940 0.014274 0Cu 2dz2 0.009604 -0.002252 0.005536 0.004914 -0.003879 0.016015 0Cu 2dxz -0.004194 0.011654 -0.018853 -0.007016 0.022377 0.004376 0Cu 2dyz -0.009239 0.020806 -0.010097 0.010583 0.004937 0.006572 0Cu 2dx2y2 0.000702 0.005520 -0.004451 0.008246 0.015902 -0.013638 0Cu 2dxy 0.004090 0.009071 -0.012346 -0.012074 -0.013078 -0.016185 0Cu 3dz2 -0.083025 -0.135379 0.079224 -0.025032 -0.026363 -0.124144 0Cu 3dxz -0.058973 0.065915 -0.001714 0.067711 0.099560 -0.154427 0Cu 3dyz -0.053309 -0.107372 0.061559 -0.038695 0.036244 -0.061038 0Cu 3dx2y2 -0.076303 -0.010411 -0.012662 -0.035163 0.074346 0.245298 0Cu 3dxy -0.025771 -0.059834 -0.021388 -0.159632 0.053437 0.022369 0Cu 4pz 0.009557 -0.206750 -0.086959 -0.305042 0.284936 -0.203724 0Cu 4px 0.011373 -0.039771 0.051955 -0.034289 0.162186 0.067474 0Cu 4py -0.024455 -0.108008 -0.254813 -0.183065 -0.311156 -0.183191 0Cu 4dz2 0.469643 0.354176 -0.225877 0.159975 0.233093 0.071132 0Cu 4dxz -0.016274 -0.185955 0.120404 -0.204969 -0.130333 0.033732 0Cu 4dyz 1.078020 0.617258 -0.423753 -0.075330 0.883733 -0.180678 0Cu 4dx2y2 0.366865 0.004546 -0.115085 -0.197441 0.091817 -0.259683 0Cu 4dxy 0.468957 -0.078730 -0.422152 0.035350 0.133810 -0.276181 0Cu 1f0 0.001662 0.002731 0.004695 0.000195 0.000969 0.002316 0Cu 1f+1 -0.002403 0.001147 0.001922 0.001769 -0.002378 0.000761 0Cu 1f-1 0.002566 0.008404 0.002069 0.001987 -0.004581 0.002497 0Cu 1f+2 0.001903 -0.002516 0.003758 -0.002407 0.005201 -0.001412 0Cu 1f-2 -0.005171 -0.000282 0.007550 -0.000902 0.001248 0.001450 0Cu 1f+3 0.000191 0.000991 -0.004577 0.001146 -0.004318 -0.001473 0Cu 1f-3 0.003170 0.002783 0.002647 0.002156 0.002520 0.000755 1Cu 1s 0.001671 -0.001647 0.000580 0.003163 -0.000631 -0.004512 1Cu 2s -0.001060 0.000549 -0.001166 -0.002211 0.000506 0.004645 1Cu 3s 0.020962 -0.021480 0.005957 0.039345 -0.007727 -0.053551 1Cu 4s -0.012397 0.019876 0.006536 -0.021680 0.004785 0.019969 1Cu 5s -0.156254 0.028856 -0.097760 -0.153605 0.027309 0.401457 1Cu 6s -0.058077 0.164122 0.191859 0.017154 -0.072153 -0.364013 1Cu 1pz 0.002099 0.018016 0.001913 0.000713 -0.033469 -0.001537 1Cu 1px -0.009895 0.007217 -0.010877 -0.005550 -0.011838 0.005475 1Cu 1py -0.005920 0.018661 0.059168 0.006264 0.002979 0.016243 1Cu 2pz -0.007676 -0.065095 -0.011139 -0.003560 0.129071 0.003832 1Cu 2px 0.036760 -0.026585 0.039141 0.021202 0.046054 -0.019917 1Cu 2py 0.022409 -0.068341 -0.222110 -0.028672 -0.013825 -0.062604 1Cu 3pz 0.009931 0.070402 0.052381 0.014590 -0.218398 0.012319 1Cu 3px -0.050080 0.033546 -0.041901 -0.035071 -0.082019 0.024295 1Cu 3py -0.034159 0.083675 0.319886 0.088366 0.044899 0.105703 1Cu 1dz2 -0.009502 0.026117 -0.008672 0.013367 -0.005299 -0.006832 1Cu 1dxz 0.018095 -0.035036 0.018709 -0.013002 0.043338 -0.021514 1Cu 1dyz 0.006767 -0.019002 0.018998 -0.002671 0.009816 -0.002531 1Cu 1dx2y2 0.008549 -0.005281 0.009288 -0.010192 0.032111 0.030675 1Cu 1dxy -0.008528 -0.025660 -0.034697 -0.024181 -0.006337 -0.012069 1Cu 2dz2 0.014703 -0.004299 -0.002759 -0.005579 0.003236 -0.014735 1Cu 2dxz -0.003383 0.017142 -0.002053 0.015803 -0.022199 -0.004894 1Cu 2dyz -0.007513 0.019946 -0.017488 0.001114 -0.003942 -0.007642 1Cu 2dx2y2 0.003438 0.006330 -0.010199 0.000821 -0.015593 0.011954 1Cu 2dxy 0.006627 0.015491 0.005823 0.012101 0.013287 0.015138 1Cu 3dz2 -0.087902 -0.131719 0.072621 -0.030022 0.021650 0.130955 1Cu 3dxz -0.051730 0.061134 -0.075789 -0.031988 -0.093463 0.149458 1Cu 3dyz -0.118462 -0.117947 0.079204 -0.015031 -0.034929 0.066180 1Cu 3dx2y2 -0.074859 -0.014022 0.032748 0.027484 -0.071214 -0.242492 1Cu 3dxy -0.048994 -0.017930 0.156934 0.067063 -0.053801 -0.022639 1Cu 4pz -0.008013 0.092007 -0.304438 -0.194082 0.318212 -0.211322 1Cu 4px -0.010224 0.042884 -0.049658 0.029670 0.185564 0.063857 1Cu 4py 0.022482 0.000951 -0.154482 -0.336463 -0.310754 -0.201266 1Cu 4dz2 0.469283 0.332614 -0.296022 0.075966 -0.233555 -0.100577 1Cu 4dxz -0.022493 -0.161135 0.264246 -0.010603 0.142886 -0.021219 1Cu 4dyz 1.162296 0.732647 -0.185491 0.248739 -0.884069 0.129435 1Cu 4dx2y2 0.357548 0.095560 0.170566 0.152514 -0.105933 0.267087 1Cu 4dxy 0.486639 0.017159 -0.128816 0.391426 -0.137070 0.280692 1Cu 1f0 -0.001952 -0.001529 -0.000474 0.005368 0.001046 0.002590 1Cu 1f+1 0.002569 -0.000119 0.001333 0.002477 -0.002439 0.000813 1Cu 1f-1 -0.003045 -0.007220 0.003318 0.004503 -0.004695 0.003000 1Cu 1f+2 -0.002065 0.002504 -0.003818 0.002704 0.005332 -0.001407 1Cu 1f-2 0.005700 0.001649 -0.002887 0.006867 0.001360 0.001531 1Cu 1f+3 -0.000283 -0.001649 0.002512 -0.003927 -0.004461 -0.001527 1Cu 1f-3 -0.003519 -0.001701 0.002049 0.003747 0.002568 0.000915 2C 1s 0.001710 -0.002362 -0.003144 -0.004419 0.002386 -0.002238 2C 2s 0.002745 -0.007009 -0.005835 -0.010005 0.004785 -0.004953 2C 3s 0.017661 0.036826 0.131845 0.233311 -0.129752 0.115994 2C 4s -0.264813 0.150886 -0.369175 -0.756070 0.458036 -0.336643 2C 5s -0.585572 -1.284715 -0.028738 -0.983933 -0.413676 -0.149573 2C 1pz 0.014029 -0.049895 0.096669 0.133987 -0.100313 0.122762 2C 1px -0.030576 0.201161 0.014044 0.033647 0.019062 -0.123676 2C 1py -0.028009 0.078797 0.049357 0.090082 -0.024445 0.010986 2C 2pz 0.068456 0.261918 -0.402137 -0.542875 0.340556 -0.282616 2C 2px 0.168345 -0.116717 -0.068420 -0.243840 0.292505 -0.163647 2C 2py -0.666109 -0.086789 0.405930 0.198266 -0.325130 0.201308 2C 3pz -0.017610 -0.379032 0.018159 -0.198324 -0.156883 0.029526 2C 3px -0.038182 0.091931 0.010071 -0.065938 0.102565 -0.071257 2C 3py -0.195912 -0.117682 0.021035 -0.091579 -0.012709 -0.030167 2C 1dz2 0.090039 0.025673 -0.107984 -0.077355 0.073941 -0.047210 2C 1dxz 0.063572 0.016769 -0.050780 -0.065018 0.057508 -0.060856 2C 1dyz -0.052401 -0.003238 0.023655 0.007384 -0.002159 0.004183 2C 1dx2y2 0.029994 0.049195 -0.021589 -0.003898 0.009062 -0.026762 2C 1dxy 0.002082 -0.043461 0.023307 -0.008060 -0.015260 0.016516 2C 2dz2 -0.139407 -0.173766 0.143558 -0.016747 -0.141114 0.248698 2C 2dxz -0.426288 0.154820 0.290351 0.286109 -0.076466 -0.034229 2C 2dyz 0.112129 0.260136 -0.163943 -0.170050 0.171377 -0.309487 2C 2dx2y2 0.301816 0.235072 -0.186349 -0.293327 0.397976 -0.409974 2C 2dxy 0.293044 -0.133318 -0.294107 -0.210835 0.217377 0.091995 2C 1f0 0.042553 0.125230 -0.049316 -0.022362 0.079181 -0.098715 2C 1f+1 0.064298 -0.070318 -0.003883 -0.025835 -0.001339 0.048937 2C 1f-1 -0.009791 -0.047034 -0.019864 -0.024589 -0.010741 0.045443 2C 1f+2 0.059216 -0.040725 -0.038317 -0.019826 -0.006726 0.031462 2C 1f-2 0.007981 0.038809 -0.036042 -0.036501 0.034112 -0.071105 2C 1f+3 -0.047794 0.093034 0.036735 0.047541 -0.007960 -0.055753 2C 1f-3 0.004215 0.006392 -0.000510 -0.023396 0.031103 -0.028989 3C 1s -0.001310 0.001369 0.001334 0.002094 0.005512 0.000638 3C 2s -0.001513 0.005165 0.002342 0.003508 0.012216 0.001368 3C 3s 0.033424 -0.076801 -0.113560 -0.100595 -0.276536 -0.046035 3C 4s -0.104237 0.208008 0.503362 0.376849 0.834722 0.180794 3C 5s 0.595419 0.816593 -0.953407 0.313837 0.859389 -0.307429 3C 1pz 0.052244 -0.032005 0.020974 -0.100525 -0.068083 0.023404 3C 1px -0.023906 -0.023563 -0.152115 0.171391 -0.118962 -0.108865 3C 1py -0.015568 0.017755 0.041965 0.111339 0.156423 0.013300 3C 2pz 0.577087 0.150041 -0.375240 -0.145746 -0.500811 -0.081241 3C 2px 0.144472 0.020201 0.219778 0.003734 -0.082739 0.034555 3C 2py 0.389128 -0.063709 -0.443368 -0.260131 -0.755641 -0.156320 3C 3pz 0.217031 0.077851 -0.102212 -0.022567 0.114786 -0.020365 3C 3px 0.008264 0.043889 -0.163592 0.219716 -0.074489 -0.027011 3C 3py -0.027309 -0.222304 0.219820 -0.023139 -0.195261 0.101091 3C 1dz2 0.071019 0.021591 -0.079331 0.001750 -0.089652 -0.030720 3C 1dxz 0.025522 0.022453 0.029001 -0.015394 0.012724 0.019635 3C 1dyz -0.047926 -0.019797 0.028549 -0.001211 0.038792 0.002179 3C 1dx2y2 0.086996 0.032366 -0.056741 -0.047109 -0.134564 -0.016576 3C 1dxy 0.015266 -0.006681 -0.013160 -0.045083 -0.017452 0.006107 3C 2dz2 0.233599 -0.098334 -0.282742 0.074222 -0.279068 -0.204745 3C 2dxz 0.460888 -0.063978 -0.171787 -0.472667 -0.305523 0.050715 3C 2dyz 0.290359 0.025162 -0.295016 0.045152 -0.486153 -0.162048 3C 2dx2y2 -0.387292 -0.142916 0.236857 0.057821 0.445334 0.064201 3C 2dxy 0.099106 0.082320 0.112068 -0.398963 0.134993 0.257688 3C 1f0 -0.010162 0.035032 0.050617 -0.096772 0.031146 0.055605 3C 1f+1 -0.036834 0.022006 -0.026060 0.093771 0.018178 -0.032695 3C 1f-1 -0.091250 -0.035984 0.027368 0.088888 0.063291 -0.017258 3C 1f+2 -0.008540 0.012097 -0.014961 -0.008372 -0.045164 -0.020002 3C 1f-2 -0.000081 -0.017938 0.029023 -0.049828 0.035283 0.039735 3C 1f+3 -0.008678 0.033857 0.100300 -0.117937 0.086528 0.078231 3C 1f-3 0.064179 -0.001292 -0.011615 -0.027685 -0.005411 -0.002132 4C 1s -0.004215 -0.008622 -0.000168 -0.007969 0.006620 -0.002556 4C 2s -0.015177 -0.029075 0.004707 -0.019807 0.016194 -0.004559 4C 3s 0.547780 0.322471 -0.196151 -0.007470 -0.001410 -0.031247 4C 4s -2.551549 -0.819280 0.388707 0.209621 -0.538595 -0.086431 4C 5s -1.965774 -0.039159 0.280653 0.303679 -0.435458 -0.057485 4C 1pz 0.117243 0.055921 -0.086660 -0.022999 -0.017951 -0.016316 4C 1px 0.073830 -0.065332 -0.033811 -0.009294 0.007944 -0.064426 4C 1py 0.073366 0.000459 -0.039485 0.013054 -0.039713 -0.018367 4C 2pz -1.113407 0.191551 0.045128 -0.166414 0.172538 -0.320123 4C 2px -0.196123 -0.759815 0.364317 0.035455 -0.465051 0.797391 4C 2py -0.629892 -0.192917 0.082041 -0.230734 0.081543 0.060889 4C 3pz -1.314605 -1.178796 0.204197 -0.781688 -0.289513 -0.049933 4C 3px -0.118254 -0.474182 0.099493 -0.046170 -0.519912 -0.102694 4C 3py -0.861521 -0.936197 0.309468 -0.308665 -0.639193 0.049276 4C 1dz2 -0.081402 -0.019686 0.004738 -0.014693 0.005565 -0.020785 4C 1dxz -0.035353 -0.004024 0.002937 -0.006978 -0.001755 0.022053 4C 1dyz 0.051973 0.013218 -0.052878 -0.071433 0.056486 -0.031217 4C 1dx2y2 -0.070482 -0.033835 0.045382 0.015698 -0.045016 0.016708 4C 1dxy -0.009204 -0.034285 -0.007634 -0.014025 -0.003467 0.016471 4C 2dz2 0.283552 0.070802 -0.189712 -0.206262 0.165767 -0.250649 4C 2dxz 0.324417 -0.406691 -0.071324 -0.130238 0.200065 0.163418 4C 2dyz -0.214935 -0.243778 0.124737 0.175796 -0.120415 0.089598 4C 2dx2y2 -0.294285 0.144043 0.066933 0.114883 -0.011939 0.087180 4C 2dxy -0.230844 -0.300079 0.252388 0.105897 -0.177820 0.232176 4C 1f0 0.102788 0.004324 -0.098824 -0.091570 0.067458 -0.032749 4C 1f+1 0.043847 0.010580 -0.055847 -0.082849 0.043446 -0.074298 4C 1f-1 0.020511 0.006748 -0.008945 0.004899 -0.021545 0.013422 4C 1f+2 0.063460 0.055272 -0.050357 -0.036331 0.076019 -0.047121 4C 1f-2 0.047713 0.022709 0.002169 -0.001370 0.032804 -0.037810 4C 1f+3 -0.037046 0.015727 0.026596 -0.001790 -0.014120 -0.027657 4C 1f-3 -0.002613 0.011791 0.016888 0.002596 -0.006090 0.000427 5C 1s 0.000674 0.010941 0.001569 0.007616 0.007261 0.002577 5C 2s 0.004903 0.035794 0.000211 0.020726 0.015755 0.006366 5C 3s -0.520976 -0.311852 0.170933 -0.153857 0.174978 -0.040477 5C 4s 2.840265 0.321680 -0.850022 0.173688 -0.859081 0.071449 5C 5s 2.266925 -0.180731 -0.382163 -0.264143 -0.475546 0.023714 5C 1pz -0.023233 -0.047971 -0.033263 -0.014530 0.011112 0.000317 5C 1px 0.016914 -0.079917 0.028106 -0.052660 -0.006411 -0.060469 5C 1py 0.088409 0.089116 0.001589 0.019247 -0.068673 0.006876 5C 2pz 0.335077 0.137872 -0.079353 0.444560 -0.075999 -0.047504 5C 2px 0.365285 0.345862 0.684659 -0.641001 0.589970 0.535872 5C 2py -0.874415 -0.217635 0.117556 -0.312247 0.187317 -0.016491 5C 3pz 0.850929 0.510868 -0.817540 0.069338 -0.082066 -0.175957 5C 3px 0.622569 0.298362 -0.309392 -0.264431 0.604246 -0.466192 5C 3py -1.317914 -0.875242 0.967152 -0.285453 -0.472651 0.197266 5C 1dz2 -0.094485 -0.035018 0.033703 0.019349 0.008414 0.001125 5C 1dxz -0.052718 -0.023917 0.055654 0.009867 0.036033 0.026362 5C 1dyz 0.076088 -0.007617 -0.047917 -0.051764 -0.079353 -0.004407 5C 1dx2y2 -0.052381 0.002171 -0.001386 -0.028007 -0.007994 0.009829 5C 1dxy 0.004634 -0.014848 -0.009329 -0.008149 -0.039421 -0.025938 5C 2dz2 -0.028067 -0.034601 -0.187970 -0.004052 -0.059353 -0.091847 5C 2dxz -0.138845 0.085216 0.166296 -0.139381 0.271572 0.066532 5C 2dyz -0.441217 -0.065934 0.436531 -0.035950 0.357393 0.142863 5C 2dx2y2 0.445435 -0.091439 0.040396 -0.288342 -0.365826 0.051291 5C 2dxy -0.043572 -0.025448 -0.232268 0.250907 -0.098793 -0.115796 5C 1f0 -0.002369 0.004953 0.029294 -0.009320 0.016355 0.022630 5C 1f+1 -0.000435 0.017528 -0.025858 0.008900 -0.036078 -0.003390 5C 1f-1 -0.136893 -0.025817 0.100493 0.070459 0.125906 0.020716 5C 1f+2 0.028745 0.015203 -0.015425 0.045130 -0.000239 -0.021958 5C 1f-2 -0.031523 -0.011920 0.023577 0.023746 0.030182 0.027260 5C 1f+3 -0.049935 -0.003642 0.007799 0.040923 0.048696 -0.013122 5C 1f-3 0.062174 -0.018466 -0.045037 0.016041 -0.135847 -0.031319 6C 1s 0.000185 0.007933 -0.009578 -0.005975 -0.006678 -0.003350 6C 2s 0.003660 0.027931 -0.028975 -0.014029 -0.013646 -0.008949 6C 3s -0.530750 -0.274863 0.282461 -0.046982 -0.186953 0.057835 6C 4s 2.921687 0.379211 -0.526417 0.685179 0.832563 -0.066375 6C 5s 2.313159 -0.039943 0.178706 0.499967 0.386410 0.024752 6C 1pz 0.021389 0.033650 -0.014646 -0.047400 0.011859 -0.002897 6C 1px -0.015751 0.064853 -0.073509 0.000633 -0.005668 -0.062190 6C 1py -0.088797 -0.076532 0.040974 0.028293 -0.071300 0.011529 6C 2pz -0.302908 -0.026739 0.456526 0.066874 -0.059194 -0.048026 6C 2px -0.436463 -0.356960 -0.727683 0.546674 0.610071 0.548743 6C 2py 0.869584 0.140763 -0.372490 -0.012476 0.161873 -0.011908 6C 3pz -0.828054 -0.632738 0.407662 -0.600530 -0.077425 -0.132689 6C 3px -0.637070 -0.456072 -0.090152 -0.240471 0.591152 -0.428626 6C 3py 1.280054 0.966466 -0.717988 0.585808 -0.479567 0.123520 6C 1dz2 -0.094793 -0.044629 0.001048 -0.026636 -0.009652 0.001211 6C 1dxz -0.056301 -0.037339 0.015121 -0.046043 -0.038685 -0.023856 6C 1dyz 0.081413 0.013223 0.034987 0.057749 0.080204 0.004616 6C 1dx2y2 -0.052986 0.007556 0.024647 0.008808 0.010075 -0.010901 6C 1dxy 0.006348 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0.092041 32O 3pz 0.131886 0.010907 0.039455 0.072426 -0.210161 -0.034489 32O 3px 0.042478 0.050314 -0.001158 -0.000715 0.021267 0.278685 32O 3py -0.016603 -0.080399 0.079703 0.138266 0.017901 0.032760 32O 1dz2 0.004575 -0.004039 0.001750 0.001154 0.003110 -0.001571 32O 1dxz -0.004809 0.002653 0.000652 0.002370 -0.003227 -0.002402 32O 1dyz 0.007138 -0.004238 -0.000165 -0.000170 -0.002633 -0.000751 32O 1dx2y2 -0.002962 0.000441 -0.001812 -0.001017 -0.000794 0.004557 32O 1dxy 0.002328 0.000648 0.004988 0.002073 0.000592 0.005140 32O 2dz2 0.016973 0.026807 0.023082 -0.033442 0.110661 0.074550 32O 2dxz -0.031442 0.057786 0.056689 0.037372 -0.048443 0.055597 32O 2dyz -0.038967 0.015517 -0.030284 -0.004730 -0.110811 -0.051926 32O 2dx2y2 -0.025193 0.032630 -0.040994 -0.065295 -0.037317 0.079437 32O 2dxy -0.003780 0.057134 0.068353 0.048827 0.054292 0.138593 32O 1f0 -0.001353 -0.002428 0.000560 0.004971 -0.001980 0.003831 32O 1f+1 -0.003243 0.003954 -0.000946 -0.003435 -0.000882 -0.002366 32O 1f-1 -0.013607 0.005103 -0.003990 0.004655 -0.004954 0.006007 32O 1f+2 0.002159 -0.000394 -0.000802 -0.003469 0.001558 -0.001486 32O 1f-2 0.019267 -0.014903 0.004585 0.001047 0.003280 0.004715 32O 1f+3 -0.002250 -0.000448 -0.001511 -0.000183 -0.000414 0.001670 32O 1f-3 -0.009907 0.009567 0.001714 0.001452 -0.002594 -0.002345 33O 1s -0.001622 0.003148 -0.002661 -0.005261 -0.001643 -0.000308 33O 2s -0.003644 0.008095 -0.006767 -0.013836 -0.006095 -0.003021 33O 3s -0.016856 -0.003709 -0.002530 0.020120 0.039331 0.048526 33O 4s 0.138468 -0.256411 0.241958 0.283223 -0.025736 -0.209363 33O 5s 1.644141 -0.288259 -0.216744 -0.279735 -0.446483 -0.285658 33O 1pz 0.014408 -0.009003 0.027953 0.037189 -0.045988 0.007529 33O 1px -0.050857 0.058219 0.006614 0.022096 0.017529 0.061519 33O 1py 0.004263 0.091137 0.025376 0.055871 -0.025817 0.039430 33O 2pz 0.192234 -0.049863 0.070555 0.060470 0.042826 -0.055973 33O 2px -0.111054 0.062992 -0.092023 -0.124083 -0.005533 0.006540 33O 2py 0.026293 -0.110267 -0.021078 -0.035166 0.022888 -0.065635 33O 3pz 0.461376 -0.531557 0.002865 -0.199915 0.173853 -0.434012 33O 3px -0.967195 0.182839 0.265846 0.321278 -0.091812 0.491040 33O 3py -0.028516 -0.210926 0.105712 0.020044 0.101532 -0.047799 33O 1dz2 -0.002639 -0.001301 0.003429 -0.004561 0.006200 0.004237 33O 1dxz -0.000634 0.003437 -0.001401 -0.001223 0.001443 -0.003136 33O 1dyz -0.001235 0.002799 -0.003586 -0.007612 0.003035 0.004240 33O 1dx2y2 -0.000255 -0.003755 0.003895 0.002599 0.001521 -0.000717 33O 1dxy -0.000471 0.000615 -0.000283 0.000304 0.003394 -0.002072 33O 2dz2 -0.079759 -0.073421 0.102936 0.004382 0.074826 0.088195 33O 2dxz -0.191199 0.195750 -0.091246 -0.036498 0.057824 0.060640 33O 2dyz 0.020298 0.112611 -0.011281 0.037258 -0.056047 0.135405 33O 2dx2y2 0.090368 -0.143754 0.000452 -0.076100 0.082437 -0.118321 33O 2dxy 0.030424 0.102150 -0.031085 -0.028156 0.032913 0.020926 33O 1f0 -0.000272 0.004132 0.002572 0.000390 -0.001528 0.005459 33O 1f+1 -0.012158 -0.002827 0.003433 -0.003982 -0.001599 0.005614 33O 1f-1 -0.002654 -0.004186 0.003261 -0.003171 0.006965 -0.003212 33O 1f+2 0.004700 0.000658 0.001433 0.003071 0.002518 -0.002567 33O 1f-2 0.000516 0.004752 0.002369 -0.000105 -0.003880 0.003227 33O 1f+3 0.006266 0.005323 0.005391 0.009451 -0.005333 0.002505 33O 1f-3 0.003266 -0.002830 -0.002666 -0.004734 0.000079 -0.002020 34O 1s 0.000253 -0.000787 0.003142 -0.002809 0.004920 -0.001901 34O 2s -0.001141 -0.003580 0.005885 -0.009210 0.014003 -0.003846 34O 3s 0.051376 0.031826 0.036382 0.045720 -0.037222 -0.019055 34O 4s -0.175279 -0.040860 -0.378781 0.047564 -0.197207 0.252463 34O 5s -1.871143 -0.416796 -0.293934 -0.053986 0.192317 -0.052326 34O 1pz 0.014822 -0.007852 0.053847 -0.077899 -0.082701 -0.021908 34O 1px -0.074370 -0.012102 -0.083532 -0.024749 0.016912 0.015462 34O 1py -0.017399 0.004125 0.006396 0.052989 0.046848 0.024452 34O 2pz -0.010810 0.011649 -0.063472 0.076200 0.095020 0.032464 34O 2px -0.200633 -0.052721 -0.075899 0.083705 -0.149847 0.100448 34O 2py 0.133436 0.057567 -0.000751 -0.037449 -0.010545 -0.056067 34O 3pz 0.261217 0.268503 -0.045397 0.014243 -0.093229 0.003066 34O 3px -1.293173 -0.223599 -0.442284 0.043475 0.700060 0.133469 34O 3py -0.028650 -0.291707 0.375854 -0.022722 -0.206367 -0.022939 34O 1dz2 -0.001097 -0.002520 -0.000824 -0.002340 -0.000454 0.000500 34O 1dxz 0.002093 0.001157 0.005892 0.000380 0.000630 -0.004041 34O 1dyz -0.002059 -0.001010 -0.008808 -0.003354 -0.003329 0.002230 34O 1dx2y2 -0.002657 0.004336 -0.006609 -0.001905 -0.002722 -0.002524 34O 1dxy -0.000529 -0.005385 -0.006908 -0.003989 -0.000320 0.003095 34O 2dz2 0.058397 -0.034536 0.066439 -0.076867 -0.092962 -0.024244 34O 2dxz 0.106117 0.066265 0.018054 -0.043727 -0.082488 -0.053786 34O 2dyz 0.043436 0.023338 -0.144910 0.052133 0.084274 0.084527 34O 2dx2y2 -0.280260 0.049187 -0.231646 -0.004223 0.022117 0.023870 34O 2dxy 0.049071 -0.053743 0.068538 0.024327 0.070400 0.046539 34O 1f0 -0.007365 -0.003013 -0.001397 -0.003021 -0.001438 -0.003093 34O 1f+1 0.009127 0.004514 0.000058 0.003748 0.013324 -0.003371 34O 1f-1 0.003582 -0.001778 0.003043 0.003819 0.002632 0.001294 34O 1f+2 0.004983 0.002221 -0.002575 0.001291 0.001859 -0.000903 34O 1f-2 -0.002092 -0.001647 0.001199 -0.006945 -0.007436 -0.003803 34O 1f+3 0.000664 0.003083 0.003926 -0.003223 -0.001999 -0.004436 34O 1f-3 -0.007616 -0.005100 0.000353 0.002291 0.004204 0.005772 35O 1s -0.002136 -0.001992 -0.004609 -0.004064 -0.000928 -0.002878 35O 2s -0.005389 -0.002016 -0.013718 -0.011370 -0.005279 -0.004378 35O 3s -0.008396 -0.065349 0.052339 0.022686 0.062608 -0.066138 35O 4s 0.167869 0.398335 0.095405 0.221277 -0.138838 0.568200 35O 5s 1.588589 0.964189 -0.438507 0.034183 -0.931107 -0.055940 35O 1pz 0.004036 -0.048442 0.063462 0.085712 -0.062106 0.031514 35O 1px 0.020458 0.102634 -0.044838 -0.042043 -0.054429 0.025537 35O 1py -0.013754 -0.027903 0.026205 0.022381 -0.030459 0.025648 35O 2pz 0.081724 0.084626 -0.081371 -0.045108 0.008357 0.020724 35O 2px 0.236212 0.146195 0.067525 0.207526 -0.043565 0.202533 35O 2py 0.121930 0.150753 -0.020515 0.021856 -0.019484 0.101653 35O 3pz -0.180681 -0.246236 0.250483 -0.014847 -0.160100 0.048129 35O 3px 0.978330 0.836732 -0.460251 -0.191191 -0.694189 0.043062 35O 3py 0.237944 -0.013501 -0.004725 -0.066575 -0.124637 0.023292 35O 1dz2 -0.000901 -0.003536 -0.004264 0.001789 0.003539 -0.001351 35O 1dxz -0.001612 -0.004372 -0.000814 0.002045 0.004090 -0.003852 35O 1dyz 0.000649 -0.004809 -0.003584 -0.000640 0.007752 -0.008027 35O 1dx2y2 -0.002415 0.001459 0.002336 -0.000502 -0.001356 0.002421 35O 1dxy -0.003131 -0.004619 -0.000081 -0.000744 0.002851 -0.005776 35O 2dz2 -0.114041 -0.157934 -0.025759 0.017425 0.111555 -0.086863 35O 2dxz -0.048336 -0.064347 0.082186 0.090801 -0.102630 0.034314 35O 2dyz 0.049675 -0.032703 0.059980 0.083132 -0.040840 -0.070298 35O 2dx2y2 0.123436 0.191207 -0.084116 -0.023057 -0.084879 0.028226 35O 2dxy 0.005938 -0.000877 0.016964 -0.035901 -0.043390 -0.009833 35O 1f0 -0.007989 -0.003578 0.001149 0.002540 0.000210 -0.003386 35O 1f+1 -0.003398 -0.003335 0.001804 0.001169 -0.000192 -0.004086 35O 1f-1 -0.001163 -0.003030 0.001427 0.003656 0.000655 0.000844 35O 1f+2 0.002937 -0.000123 0.002757 0.003660 -0.001510 0.002020 35O 1f-2 0.001623 -0.000380 -0.006828 -0.003038 0.005011 0.001149 35O 1f+3 -0.010096 -0.003721 -0.000029 -0.005249 0.003020 -0.000906 35O 1f-3 -0.009316 -0.008306 -0.003995 -0.009367 0.003663 -0.011803 408 409 410 411 412 413 2.42454 2.43961 2.46293 2.46919 2.48388 2.50923 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000490 -0.000317 -0.006835 -0.005842 0.012106 0.002922 0Cu 2s -0.000394 -0.000065 0.003318 0.000923 -0.009836 -0.001730 0Cu 3s 0.005997 -0.004416 -0.087410 -0.077932 0.148353 0.036891 0Cu 4s -0.003823 0.006602 0.069770 0.080527 -0.065552 -0.023794 0Cu 5s -0.076503 -0.038415 0.541887 -0.311945 -0.726204 0.067247 0Cu 6s 0.081614 -0.013543 -0.093643 -0.012019 -0.051870 0.154066 0Cu 1pz -0.038822 0.003805 -0.008792 -0.012893 -0.023936 -0.013338 0Cu 1px -0.015529 0.003122 0.030118 0.016837 0.017058 0.009191 0Cu 1py -0.007810 -0.006871 -0.007105 -0.013397 -0.004153 -0.072639 0Cu 2pz 0.143303 -0.012190 0.033504 0.048306 0.090044 0.049111 0Cu 2px 0.057894 -0.010957 -0.114071 -0.063182 -0.062265 -0.035583 0Cu 2py 0.028612 0.025273 0.029370 0.049225 0.014583 0.277391 0Cu 3pz -0.186096 -0.002608 -0.053859 -0.068967 -0.130669 -0.059812 0Cu 3px -0.081199 0.008783 0.176659 0.092725 0.073627 0.060575 0Cu 3py -0.035649 -0.030891 -0.065009 -0.057826 -0.011557 -0.435677 0Cu 1dz2 -0.011796 0.018924 0.018502 0.038022 0.011460 -0.002229 0Cu 1dxz 0.012836 -0.024854 0.020310 0.027428 0.013934 0.003858 0Cu 1dyz 0.034761 0.034202 0.005641 -0.012745 0.006178 0.013287 0Cu 1dx2y2 0.004491 -0.012899 -0.002278 -0.012520 -0.011628 0.004488 0Cu 1dxy 0.012864 0.006999 0.016512 -0.012923 -0.014924 -0.036653 0Cu 2dz2 0.001517 0.007057 -0.020466 -0.025047 0.002989 0.007308 0Cu 2dxz -0.008059 0.012597 -0.017389 -0.012769 0.004016 -0.004588 0Cu 2dyz -0.030225 0.031209 -0.011606 -0.003261 -0.001430 -0.008658 0Cu 2dx2y2 -0.008159 0.015354 0.004863 -0.003948 -0.012734 -0.006816 0Cu 2dxy -0.014480 0.012044 -0.008007 -0.001321 0.001064 0.013286 0Cu 3dz2 0.086711 -0.174872 0.018460 -0.053135 -0.097658 -0.027984 0Cu 3dxz -0.042911 0.060951 -0.009138 -0.062024 -0.116270 0.011018 0Cu 3dyz 0.085141 -0.424255 0.036676 0.077668 -0.036361 -0.007753 0Cu 3dx2y2 0.034059 -0.038872 -0.010610 0.081607 0.166692 0.018475 0Cu 3dxy 0.046460 -0.129190 -0.033060 0.073095 0.081246 0.120232 0Cu 4pz 0.007213 0.235437 0.112570 -0.000771 0.076542 -0.102520 0Cu 4px 0.088365 0.071089 -0.429905 -0.055148 0.031766 -0.135184 0Cu 4py 0.009139 -0.068335 0.114293 -0.059589 0.023627 0.298524 0Cu 4dz2 -0.029517 -0.176087 0.247765 0.320978 -0.102404 -0.028395 0Cu 4dxz -0.172911 0.031423 0.298887 0.211568 -0.126451 -0.182713 0Cu 4dyz -0.264404 -0.069615 0.353713 0.500298 0.109603 -0.183712 0Cu 4dx2y2 0.017672 -0.038353 -0.612119 -0.492952 0.268867 0.146938 0Cu 4dxy -0.101751 -0.130248 -0.340729 -0.333077 0.060126 0.226943 0Cu 1f0 -0.000989 0.001203 -0.002168 0.001582 0.001247 0.000334 0Cu 1f+1 0.001200 -0.002367 -0.000103 0.000488 0.000357 0.001304 0Cu 1f-1 0.003400 -0.002384 -0.002415 0.001513 0.001985 -0.001613 0Cu 1f+2 -0.003825 0.003942 0.000473 0.001099 0.000877 -0.000549 0Cu 1f-2 0.002013 -0.002226 -0.003113 0.001276 0.001473 -0.002618 0Cu 1f+3 0.001355 -0.001630 0.001903 -0.000313 -0.000533 0.002140 0Cu 1f-3 -0.000629 0.001955 -0.001278 -0.000278 0.000824 -0.003465 1Cu 1s 0.000601 0.000171 -0.007085 0.005196 0.012062 -0.003353 1Cu 2s -0.000426 0.000127 0.003179 -0.000516 -0.009142 0.001801 1Cu 3s 0.007451 0.002530 -0.091052 0.069836 0.148948 -0.042666 1Cu 4s -0.005482 -0.005114 0.074970 -0.075460 -0.071755 0.028322 1Cu 5s -0.070452 0.042559 0.522464 0.361073 -0.677474 0.024042 1Cu 6s 0.089790 0.023516 -0.098091 0.013354 -0.072294 -0.183351 1Cu 1pz 0.039168 0.001486 0.009689 -0.012677 0.023872 -0.005542 1Cu 1px 0.015569 0.002854 -0.031500 0.016907 -0.015958 0.017958 1Cu 1py 0.007006 -0.006184 0.010016 -0.014817 0.000079 -0.098724 1Cu 2pz -0.144711 -0.003554 -0.036973 0.047621 -0.089992 0.020802 1Cu 2px -0.058106 -0.010011 0.119367 -0.063449 0.058189 -0.068680 1Cu 2py -0.025556 0.022784 -0.040381 0.054742 0.000783 0.377944 1Cu 3pz 0.187727 -0.014652 0.059830 -0.068890 0.131791 -0.027358 1Cu 3px 0.081748 0.007935 -0.185063 0.092855 -0.068180 0.109471 1Cu 3py 0.030662 -0.028054 0.081202 -0.067186 -0.011087 -0.602304 1Cu 1dz2 -0.011397 -0.018685 0.020387 -0.037152 0.008416 0.005298 1Cu 1dxz 0.015744 0.023745 0.020439 -0.026885 0.012739 -0.006353 1Cu 1dyz 0.033906 -0.036341 0.005541 0.012191 0.005741 -0.009277 1Cu 1dx2y2 0.006284 0.012233 -0.003194 0.012848 -0.011198 -0.001028 1Cu 1dxy 0.014919 -0.007627 0.015605 0.012771 -0.012754 0.029129 1Cu 2dz2 0.001648 -0.005589 -0.022082 0.024534 0.003326 -0.009444 1Cu 2dxz -0.010078 -0.012276 -0.017255 0.012234 0.002802 0.006648 1Cu 2dyz -0.032335 -0.026447 -0.013129 0.003545 -0.002332 0.005950 1Cu 2dx2y2 -0.010137 -0.014668 0.004559 0.004022 -0.010353 0.003348 1Cu 2dxy -0.016450 -0.010460 -0.009194 0.001564 0.001138 -0.009588 1Cu 3dz2 0.084744 0.168171 0.015707 0.053048 -0.085362 0.028394 1Cu 3dxz -0.047017 -0.058972 -0.010241 0.063546 -0.105855 -0.013374 1Cu 3dyz 0.094788 0.412947 0.040737 -0.077565 -0.029006 0.005257 1Cu 3dx2y2 0.037351 0.039001 -0.005315 -0.085226 0.153545 -0.018102 1Cu 3dxy 0.043863 0.125138 -0.024850 -0.074543 0.070973 -0.099134 1Cu 4pz 0.020575 0.239401 -0.122910 -0.003715 -0.079904 -0.166015 1Cu 4px -0.087832 0.065985 0.437329 -0.043398 -0.026319 -0.188859 1Cu 4py 0.000583 -0.059440 -0.117355 -0.036192 -0.011116 0.579716 1Cu 4dz2 -0.025697 0.206681 0.271958 -0.315126 -0.120788 0.040368 1Cu 4dxz -0.169670 -0.034594 0.303008 -0.192738 -0.129283 0.203936 1Cu 4dyz -0.318822 0.131064 0.408145 -0.509683 0.096132 0.183501 1Cu 4dx2y2 0.007572 0.046695 -0.617018 0.445208 0.279338 -0.230659 1Cu 4dxy -0.119648 0.150868 -0.333075 0.297777 0.070350 -0.302825 1Cu 1f0 0.000807 0.001041 0.002096 0.001711 -0.001163 0.000312 1Cu 1f+1 -0.001400 -0.002284 0.000143 0.000440 -0.000400 0.000607 1Cu 1f-1 -0.004031 -0.002572 0.002549 0.001483 -0.002033 -0.003904 1Cu 1f+2 0.004054 0.003804 -0.000661 0.001212 -0.000896 0.000956 1Cu 1f-2 -0.002369 -0.002061 0.003244 0.001290 -0.001650 -0.003434 1Cu 1f+3 -0.001382 -0.001583 -0.001878 -0.000409 0.000528 0.001566 1Cu 1f-3 0.000646 0.001804 0.001286 -0.000194 -0.000935 -0.003606 2C 1s 0.001891 0.000097 -0.002298 -0.001174 0.001029 0.000345 2C 2s 0.007166 -0.001003 -0.006565 -0.003835 0.003619 -0.000128 2C 3s -0.033705 0.002119 0.103284 0.022829 -0.009805 -0.096040 2C 4s -0.201994 -0.055117 -0.284748 0.084599 -0.372608 0.605483 2C 5s 0.918126 0.015022 0.235525 0.503996 -1.036864 0.505702 2C 1pz -0.031385 -0.006016 0.041036 -0.007285 -0.034686 -0.052445 2C 1px 0.096341 -0.092420 -0.011532 0.026701 0.011860 -0.034247 2C 1py -0.014253 -0.022169 0.023256 0.017112 -0.003716 -0.014535 2C 2pz -0.182597 0.201507 -0.159376 0.007707 0.182493 -0.036420 2C 2px -0.042689 -0.159522 0.181842 -0.122808 0.271062 -0.307685 2C 2py -0.032666 -0.327736 0.069782 0.290540 -1.210848 1.011994 2C 3pz 0.259279 -0.010686 0.086765 0.084012 -0.314978 0.172604 2C 3px 0.191736 -0.182111 0.086563 0.130305 -0.145310 0.055465 2C 3py 0.081944 -0.010482 0.010621 0.075837 -0.050984 -0.069588 2C 1dz2 -0.042987 0.066280 -0.029752 -0.036480 0.118423 -0.068144 2C 1dxz -0.006211 -0.001069 -0.006021 -0.020486 0.116017 -0.086059 2C 1dyz 0.022656 -0.022386 -0.010510 0.025610 -0.094579 0.102277 2C 1dx2y2 -0.012486 0.008822 -0.002607 0.003777 0.021822 -0.026943 2C 1dxy -0.023324 -0.030737 0.015904 0.009764 -0.036103 0.028290 2C 2dz2 -0.108411 0.087641 0.022923 0.194741 -0.342174 0.360764 2C 2dxz 0.180457 -0.355655 0.125948 0.081815 -0.701928 0.508728 2C 2dyz 0.017431 -0.107247 -0.017903 -0.093800 0.295999 -0.302510 2C 2dx2y2 0.203661 -0.150781 0.039817 -0.070504 0.296711 -0.143490 2C 2dxy -0.139291 0.410834 -0.038046 -0.121619 0.311718 -0.191117 2C 1f0 0.042707 -0.028142 0.001050 -0.004661 0.048607 -0.033606 2C 1f+1 -0.031282 0.035868 -0.000709 -0.025740 0.049392 -0.034918 2C 1f-1 -0.066355 0.046045 -0.013548 0.011691 -0.029511 0.042793 2C 1f+2 -0.072871 0.061238 -0.007095 -0.013123 0.034549 -0.009835 2C 1f-2 0.004033 -0.026918 -0.002326 -0.007275 -0.009985 0.032804 2C 1f+3 0.036607 -0.070401 0.001102 -0.000599 -0.017483 -0.006020 2C 1f-3 0.057815 -0.024626 0.008314 0.000262 0.007046 -0.005777 3C 1s -0.001227 0.000609 -0.001225 0.000587 0.001347 -0.004283 3C 2s -0.005244 0.000975 -0.004429 0.001825 0.004950 -0.012011 3C 3s -0.002160 -0.041744 0.021161 -0.039141 -0.030038 0.447413 3C 4s 0.298123 0.098641 0.152025 0.089580 -0.301539 -2.099383 3C 5s -0.909069 0.240583 0.337256 -0.657418 -0.921391 -0.197635 3C 1pz 0.013316 -0.043790 0.018491 -0.001628 0.003830 0.058884 3C 1px 0.034493 0.070466 0.025932 -0.031173 -0.032313 0.036741 3C 1py 0.023540 0.052232 0.004495 0.008136 0.028418 -0.177814 3C 2pz -0.058351 -0.353916 0.247140 -0.216806 -1.187988 -1.441064 3C 2px 0.125604 0.177488 -0.085255 -0.131854 -0.129385 -0.599118 3C 2py -0.252313 -0.170199 -0.110119 -0.115484 -0.226489 0.471998 3C 3pz -0.069060 -0.019247 0.081457 -0.070513 -0.033678 0.079930 3C 3px -0.003454 0.172197 0.073171 -0.051932 0.031680 0.039480 3C 3py 0.328066 -0.009984 -0.051543 0.144727 0.318923 0.241865 3C 1dz2 -0.047192 -0.040941 0.011531 -0.001274 -0.078387 -0.050666 3C 1dxz -0.012750 0.008154 -0.024548 -0.006310 0.004471 -0.030388 3C 1dyz 0.022750 0.047241 -0.018761 0.011187 0.110293 0.144491 3C 1dx2y2 -0.034673 -0.033481 0.003085 -0.048361 -0.130286 -0.084418 3C 1dxy -0.015905 -0.033320 0.015061 0.003426 -0.001580 0.038168 3C 2dz2 0.121683 0.224847 -0.092847 -0.107086 -0.002631 0.212967 3C 2dxz -0.071052 -0.360881 0.035483 0.060774 -0.331497 -0.119808 3C 2dyz -0.124505 -0.085049 0.068203 -0.119866 -0.382835 -0.287552 3C 2dx2y2 0.045302 0.148219 -0.091118 0.215670 0.740597 0.785454 3C 2dxy -0.110641 -0.343153 -0.103810 0.073349 -0.157999 0.037208 3C 1f0 -0.057018 -0.059619 -0.023059 0.026072 0.017393 0.070027 3C 1f+1 -0.029053 0.035365 -0.009634 0.010638 0.001506 0.006863 3C 1f-1 0.046241 0.061223 0.009880 -0.005313 0.057596 0.008085 3C 1f+2 -0.020099 0.008592 -0.015617 -0.006187 0.025174 0.084475 3C 1f-2 0.009937 -0.025680 0.001738 0.003934 0.014718 0.001482 3C 1f+3 -0.025151 -0.063375 -0.010467 0.018074 -0.002103 -0.015707 3C 1f-3 0.004364 -0.002370 0.008526 -0.024001 -0.045678 -0.068355 4C 1s 0.010789 0.001587 0.004565 0.003474 -0.004990 0.012045 4C 2s 0.036709 0.002823 0.017483 0.011323 -0.018438 0.035749 4C 3s -0.182938 -0.034343 -0.103962 -0.151582 0.312448 -0.373358 4C 4s -0.485458 0.263807 -0.390513 0.287894 -0.731948 0.597559 4C 5s -1.071326 -0.099644 -1.273515 -0.190130 0.606870 -0.800597 4C 1pz -0.070013 0.039464 -0.048311 -0.040108 0.140690 -0.131325 4C 1px 0.046045 -0.020657 -0.008630 -0.047363 0.003615 0.006261 4C 1py -0.021883 -0.002053 -0.020113 -0.027580 0.026723 -0.090215 4C 2pz -0.024209 -0.243125 -0.189640 0.285731 -0.709783 0.707210 4C 2px -0.806585 0.560527 0.108901 -0.170869 0.012400 -0.015702 4C 2py -0.307255 0.144554 -0.096647 0.083155 -0.305147 0.509608 4C 3pz 0.724042 -0.318208 -0.326751 0.419805 -0.557906 -0.069620 4C 3px -0.031884 0.378229 -0.156350 -0.499810 0.043409 0.022255 4C 3py 0.472724 -0.210851 -0.193482 0.137488 -0.815379 0.340098 4C 1dz2 0.007173 -0.019159 -0.011690 0.001121 -0.053972 0.060874 4C 1dxz -0.017114 0.015780 -0.023440 0.029342 0.003175 0.012748 4C 1dyz -0.008471 0.012472 -0.016762 0.007396 -0.003673 0.033236 4C 1dx2y2 0.050750 -0.015663 0.012419 0.026917 -0.034363 0.012484 4C 1dxy 0.013748 -0.007240 0.006294 -0.003848 -0.033033 0.016183 4C 2dz2 0.338869 0.005588 -0.100726 -0.017431 0.496811 -0.214236 4C 2dxz 0.001513 0.190587 0.211542 -0.270739 0.311244 -0.188709 4C 2dyz 0.214056 0.002048 -0.030085 -0.056221 0.052616 -0.034716 4C 2dx2y2 -0.339806 0.071272 0.010614 0.114412 -0.343441 0.121354 4C 2dxy -0.241473 -0.071135 0.094251 -0.025242 -0.244174 0.102034 4C 1f0 -0.035007 0.080341 -0.017856 -0.027680 0.125475 -0.074472 4C 1f+1 0.038482 -0.009678 0.002176 -0.010592 0.072213 -0.036296 4C 1f-1 0.000309 0.009792 0.000101 -0.007773 0.024133 -0.039274 4C 1f+2 -0.023757 0.022240 -0.008542 -0.017618 0.099540 -0.069019 4C 1f-2 0.017372 -0.034863 0.019246 -0.008983 0.007839 -0.037339 4C 1f+3 0.038125 -0.050309 0.001992 0.002444 0.009338 -0.001080 4C 1f-3 0.031960 -0.022492 0.008604 0.023708 -0.058296 0.030634 5C 1s -0.011172 -0.000462 0.000194 -0.002626 -0.005333 -0.011731 5C 2s -0.039114 -0.003122 0.000959 -0.009347 -0.019397 -0.030353 5C 3s 0.231967 0.086889 -0.096010 0.171442 0.300939 0.031671 5C 4s 0.394942 -0.115224 0.491621 -0.589923 -0.599422 0.726992 5C 5s 1.099738 0.058872 0.022833 -0.046445 0.927495 0.210169 5C 1pz 0.027179 0.011985 -0.037898 0.035421 0.016170 0.066410 5C 1px 0.042527 0.045570 0.030567 -0.053462 0.045324 0.091330 5C 1py -0.062200 -0.039436 0.027951 -0.030068 -0.126740 -0.145983 5C 2pz 0.198996 0.165749 0.331186 -0.221620 -0.249953 -0.623085 5C 2px -0.077723 -0.649536 -0.280962 0.406646 -0.168944 -0.682171 5C 2py -0.297655 -0.041221 -0.315316 0.195225 0.600274 1.098533 5C 3pz -0.449400 0.158988 0.063817 -0.290784 -0.554116 -0.465267 5C 3px -0.304053 -0.343885 0.048437 -0.309032 -0.389832 -0.274605 5C 3py 0.628922 -0.274383 -0.182602 0.456249 0.183584 0.493223 5C 1dz2 0.046025 0.004082 -0.003989 0.001436 0.048527 0.081701 5C 1dxz 0.034413 0.006038 0.009477 0.014119 0.031158 -0.003627 5C 1dyz -0.006247 -0.013005 0.000209 0.001136 0.014389 0.096575 5C 1dx2y2 -0.025668 -0.003312 -0.009882 -0.008171 0.016547 0.050544 5C 1dxy -0.011907 0.013409 -0.000884 -0.004115 0.022053 0.045284 5C 2dz2 -0.118633 -0.032623 -0.035537 0.042250 -0.084699 -0.052141 5C 2dxz -0.196475 0.096436 -0.242584 0.097750 0.390090 0.201299 5C 2dyz 0.120465 0.025706 0.022209 0.102987 0.167148 -0.287996 5C 2dx2y2 0.288881 -0.170373 0.134762 -0.072659 -0.457840 -0.300048 5C 2dxy 0.265611 0.132733 0.236612 -0.237856 -0.413898 -0.232900 5C 1f0 -0.011021 -0.028186 0.001652 0.000321 -0.036083 -0.082972 5C 1f+1 -0.018534 -0.014625 -0.009734 -0.027898 -0.073543 -0.105117 5C 1f-1 0.050853 0.066692 -0.000985 0.019002 0.140149 0.095950 5C 1f+2 0.010301 0.047362 0.004318 -0.017772 0.015710 -0.023252 5C 1f-2 0.027214 -0.008184 0.005635 0.017698 0.031412 0.056046 5C 1f+3 0.005656 0.055397 -0.012287 -0.012337 0.034708 -0.009434 5C 1f-3 0.022334 -0.004800 -0.004810 -0.020384 -0.072352 -0.011216 6C 1s -0.010766 0.001000 -0.000375 0.002961 -0.004533 0.011877 6C 2s -0.037636 0.004948 -0.000937 0.010587 -0.017037 0.030557 6C 3s 0.202285 -0.108682 -0.070368 -0.183514 0.279109 -0.028505 6C 4s 0.483010 0.166896 0.429740 0.585024 -0.566632 -0.742736 6C 5s 1.088302 -0.027647 0.036514 -0.061111 0.890172 -0.290331 6C 1pz -0.025326 0.014560 0.033864 0.037377 -0.011734 0.063628 6C 1px -0.040350 0.048062 -0.029759 -0.051538 -0.042434 0.100856 6C 1py 0.057483 -0.045459 -0.020352 -0.036169 0.119627 -0.146087 6C 2pz -0.208650 0.155724 -0.298322 -0.228151 0.217902 -0.611365 6C 2px 0.101153 -0.666989 0.245095 0.400553 0.166685 -0.751053 6C 2py 0.306589 -0.020721 0.273695 0.209096 -0.555381 1.105173 6C 3pz 0.459646 0.120769 -0.028572 -0.293315 0.533843 -0.448140 6C 3px 0.347183 -0.378633 -0.058383 -0.319311 0.362967 -0.343228 6C 3py -0.661669 -0.218760 0.149784 0.439083 -0.158942 0.479596 6C 1dz2 0.045296 -0.006695 -0.001715 -0.003383 0.046628 -0.072315 6C 1dxz 0.033642 -0.008232 0.010602 -0.016311 0.030687 -0.006181 6C 1dyz -0.003194 0.013593 0.000465 -0.000669 0.011000 -0.099367 6C 1dx2y2 -0.025027 0.002883 -0.010448 0.007898 0.014797 -0.052144 6C 1dxy -0.011564 -0.013800 -0.000148 0.002811 0.019693 -0.060753 6C 2dz2 -0.114085 0.035209 -0.035567 -0.037744 -0.077272 0.086823 6C 2dxz -0.209596 -0.091010 -0.225549 -0.113093 0.369366 -0.250552 6C 2dyz 0.102494 -0.040493 0.035475 -0.105246 0.160962 0.257269 6C 2dx2y2 0.293448 0.164822 0.125807 0.087333 -0.450951 0.260601 6C 2dxy 0.259174 -0.139210 0.210327 0.260923 -0.384578 0.342652 6C 1f0 0.010586 -0.028746 -0.000439 -0.000487 0.033739 -0.082353 6C 1f+1 0.016150 -0.014963 0.013828 -0.030681 0.069421 -0.108151 6C 1f-1 -0.046258 0.070117 -0.003920 0.024687 -0.135840 0.096310 6C 1f+2 -0.010054 0.048185 -0.002817 -0.017331 -0.018167 -0.029132 6C 1f-2 -0.027536 -0.007174 -0.007737 0.018893 -0.030556 0.048021 6C 1f+3 -0.003205 0.057620 0.012626 -0.011287 -0.036556 -0.026471 6C 1f-3 -0.026814 -0.003340 0.008755 -0.022704 0.069532 -0.018922 7C 1s 0.010914 -0.001975 0.005104 -0.003221 -0.005333 -0.010971 7C 2s 0.037752 -0.004323 0.019054 -0.010440 -0.019196 -0.032039 7C 3s -0.197881 0.063940 -0.119585 0.137610 0.312767 0.332990 7C 4s -0.487046 -0.362594 -0.362728 -0.258998 -0.711684 -0.535951 7C 5s -1.031630 0.053158 -1.313961 0.169100 0.640629 0.727112 7C 1pz 0.079317 0.035534 0.051912 -0.032566 -0.143542 -0.119320 7C 1px -0.042347 -0.020765 0.008387 -0.043162 -0.003357 0.015251 7C 1py 0.025297 -0.004029 0.022224 -0.024928 -0.028843 -0.081679 7C 2pz 0.038041 -0.228370 0.157090 0.241059 0.739520 0.649338 7C 2px 0.760543 0.567980 -0.066449 -0.188729 -0.015534 0.039842 7C 2py 0.314314 0.157942 0.092297 0.057825 0.323077 0.496710 7C 3pz -0.698937 -0.243700 0.309348 0.394319 0.586405 -0.046952 7C 3px 0.033620 0.398054 0.197925 -0.504190 -0.074064 -0.087860 7C 3py -0.483336 -0.154557 0.198042 0.098137 0.818859 0.277280 7C 1dz2 0.007225 0.019059 -0.009826 0.000648 -0.056488 -0.064525 7C 1dxz -0.020124 -0.015716 -0.021991 -0.028536 0.001226 -0.003176 7C 1dyz -0.013398 -0.010443 -0.014487 -0.006656 -0.007578 -0.029287 7C 1dx2y2 0.055815 0.012383 0.012282 -0.025300 -0.032589 0.004249 7C 1dxy 0.015034 0.007184 0.006861 0.004120 -0.034379 -0.029581 7C 2dz2 0.320865 -0.015009 -0.103742 -0.004926 0.517854 0.319883 7C 2dxz 0.011080 -0.186984 0.198561 0.242343 0.304266 0.013862 7C 2dyz 0.228541 -0.028558 -0.032918 0.048145 0.075797 0.047783 7C 2dx2y2 -0.354402 -0.077187 0.014366 -0.094878 -0.340801 -0.137126 7C 2dxy -0.201415 0.073695 0.090462 0.026132 -0.274935 -0.214563 7C 1f0 0.044990 0.078044 0.017905 -0.021940 -0.120803 -0.069993 7C 1f+1 -0.033815 -0.010294 -0.002481 -0.007890 -0.072837 -0.027621 7C 1f-1 0.000771 0.010339 0.001489 -0.007255 -0.026459 -0.045206 7C 1f+2 0.033017 0.022387 0.008221 -0.014266 -0.100757 -0.060404 7C 1f-2 -0.017709 -0.035537 -0.019188 -0.008448 -0.009745 -0.023857 7C 1f+3 -0.038325 -0.048750 -0.002039 0.003048 -0.010179 0.004110 7C 1f-3 -0.035691 -0.023657 -0.008879 0.020508 0.057522 0.023256 8C 1s -0.001422 -0.000499 -0.001169 -0.000762 0.001436 0.004491 8C 2s -0.005763 -0.000509 -0.004273 -0.002383 0.005086 0.012424 8C 3s 0.010809 0.037011 0.020629 0.044831 -0.038610 -0.454930 8C 4s 0.247461 -0.093489 0.141475 -0.087423 -0.252627 2.137170 8C 5s -0.928238 -0.206867 0.293664 0.704774 -0.869584 0.249871 8C 1pz -0.015951 -0.042139 -0.019557 -0.003035 -0.001039 0.068285 8C 1px -0.036924 0.073567 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-0.001085 33O 1f+3 -0.004267 -0.005543 -0.000546 0.002679 0.012648 0.005807 33O 1f-3 0.000787 0.001304 0.002619 0.000001 -0.004498 -0.002113 34O 1s 0.000808 0.003376 -0.001348 0.001647 -0.004107 -0.005671 34O 2s 0.003847 0.008334 -0.003430 0.005960 -0.012083 -0.017853 34O 3s -0.027825 0.008611 0.010026 -0.051943 0.044524 0.088940 34O 4s 0.023898 -0.336333 0.039843 0.171723 0.068170 -0.073446 34O 5s -0.413245 -0.139283 -0.282869 -0.314735 0.647075 -0.549836 34O 1pz 0.008527 -0.065405 -0.015140 0.021714 0.140634 -0.043271 34O 1px 0.008513 -0.019229 0.010698 0.001341 -0.004079 -0.020637 34O 1py 0.008002 0.016059 0.045286 0.007548 -0.001354 -0.073579 34O 2pz -0.008365 0.049176 -0.006353 -0.022720 -0.107152 0.003206 34O 2px -0.049150 -0.160851 -0.012210 0.039949 0.152685 -0.018153 34O 2py 0.008670 0.035639 -0.044503 0.007053 -0.106040 0.191549 34O 3pz -0.238843 -0.211164 0.013492 0.005632 -0.086097 0.086258 34O 3px -0.272842 -0.257854 -0.004059 0.110743 -0.166180 -0.384235 34O 3py 0.381153 0.216181 0.136529 -0.006258 0.052562 -0.167581 34O 1dz2 0.006391 -0.000130 -0.001208 0.001099 0.003304 0.001765 34O 1dxz -0.001273 0.005363 -0.002795 0.000310 -0.003535 -0.000397 34O 1dyz 0.000208 -0.003225 0.000013 0.001200 0.000051 0.004811 34O 1dx2y2 -0.002316 -0.001056 -0.003212 0.002123 -0.003051 0.012850 34O 1dxy 0.007809 -0.004451 0.001633 0.002017 0.000732 0.003716 34O 2dz2 0.121546 -0.014774 -0.016714 0.018454 0.087606 -0.030743 34O 2dxz -0.040602 -0.025484 -0.079474 -0.002553 0.086942 0.009538 34O 2dyz -0.045491 -0.066091 0.014195 0.047087 -0.087674 -0.007674 34O 2dx2y2 -0.096923 -0.103153 0.011152 0.053468 -0.055627 0.052403 34O 2dxy 0.153482 -0.012844 0.077324 0.092329 -0.150542 -0.037438 34O 1f0 0.003573 0.000027 -0.000858 0.000535 -0.001540 0.003586 34O 1f+1 -0.002628 0.010449 -0.002789 -0.000215 -0.014669 0.009261 34O 1f-1 -0.001768 0.000429 0.000711 -0.000070 -0.000840 -0.001125 34O 1f+2 0.000386 0.000662 -0.002766 0.001630 -0.000093 0.001617 34O 1f-2 0.003578 -0.001146 -0.000609 -0.001632 0.003735 0.006936 34O 1f+3 -0.004254 0.003175 0.000604 -0.004065 0.002643 -0.009903 34O 1f-3 0.003268 -0.004802 -0.002047 0.003610 0.001610 -0.002393 35O 1s -0.005533 -0.003233 -0.001301 0.000954 -0.005239 -0.001964 35O 2s -0.015525 -0.008928 -0.005382 0.003601 -0.015079 -0.005988 35O 3s 0.031816 0.016777 0.054663 -0.027448 0.043072 0.006826 35O 4s 0.257961 0.181715 -0.254891 0.069605 0.241567 0.281590 35O 5s 0.995659 0.063215 0.491960 -0.078200 0.694582 -0.097229 35O 1pz -0.038581 -0.031151 -0.021152 0.031641 0.011307 -0.041686 35O 1px 0.009187 -0.010283 -0.002634 -0.018776 -0.013318 0.003380 35O 1py -0.026407 0.032235 0.006880 0.045398 0.023374 -0.048142 35O 2pz 0.078403 0.033823 0.034642 0.008984 0.057948 0.096019 35O 2px 0.184116 0.070321 -0.063747 0.041816 0.221136 0.150146 35O 2py 0.143539 0.018740 -0.034732 -0.046343 0.106030 0.158367 35O 3pz 0.395210 0.343978 0.086641 -0.129824 -0.113662 -0.026417 35O 3px 0.572522 0.360650 0.422293 -0.305529 0.077707 0.200126 35O 3py 0.505074 0.533876 0.157162 -0.097680 -0.325460 -0.264917 35O 1dz2 -0.003214 -0.001828 -0.001986 0.003276 -0.000914 0.001912 35O 1dxz -0.001928 -0.003885 -0.001483 0.001787 -0.001495 -0.002493 35O 1dyz -0.007242 -0.005046 -0.001805 -0.001261 0.003656 0.010743 35O 1dx2y2 0.007506 0.004712 0.003612 0.000370 -0.002515 -0.004767 35O 1dxy 0.000597 -0.001954 0.001819 -0.002474 -0.005397 0.000867 35O 2dz2 -0.124305 -0.096690 -0.039346 0.070310 -0.057413 -0.051129 35O 2dxz 0.139082 -0.023424 0.006648 0.035769 0.059992 -0.088154 35O 2dyz -0.054438 -0.134797 0.006096 0.004960 0.142483 0.053095 35O 2dx2y2 0.107572 0.033106 0.089812 -0.043237 -0.035416 0.027741 35O 2dxy 0.190665 0.091027 0.069432 -0.056833 -0.082143 -0.091023 35O 1f0 -0.000411 -0.002046 -0.002330 -0.001477 -0.001047 -0.002589 35O 1f+1 -0.002635 -0.005509 0.001423 0.000438 0.004279 0.000973 35O 1f-1 -0.001193 -0.001609 -0.000228 0.003366 0.000272 0.002576 35O 1f+2 -0.001707 -0.000897 0.001863 0.003650 0.004116 -0.002606 35O 1f-2 0.003166 0.002038 0.001749 0.002051 -0.003284 0.004078 35O 1f+3 0.001210 -0.001312 0.001823 -0.002276 0.000015 0.002631 35O 1f-3 -0.003514 -0.001762 0.002863 -0.003936 -0.012186 -0.008546 414 415 416 417 418 419 2.52189 2.52420 2.52538 2.52902 2.55242 2.56898 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.001640 -0.000956 -0.001024 0.002785 -0.006136 -0.006135 0Cu 2s 0.000912 0.000885 0.001378 -0.002122 0.004482 0.004721 0Cu 3s -0.020806 -0.011545 -0.011606 0.034373 -0.075955 -0.075581 0Cu 4s 0.013802 0.003681 0.001621 -0.017485 0.049310 0.046141 0Cu 5s 0.084209 0.107417 -0.052024 -0.213813 0.263282 0.082040 0Cu 6s 0.019786 -0.061161 0.030410 0.075066 -0.414144 -0.221117 0Cu 1pz 0.022286 -0.089167 -0.007135 0.075245 -0.027054 0.008748 0Cu 1px 0.012637 -0.030471 0.033313 0.009104 0.098120 -0.031801 0Cu 1py -0.005891 0.012434 -0.104765 0.008140 0.013248 0.002898 0Cu 2pz -0.087063 0.339378 0.031767 -0.285167 0.101557 -0.033607 0Cu 2px -0.048557 0.116062 -0.125221 -0.034754 -0.374714 0.121654 0Cu 2py 0.020054 -0.048632 0.398036 -0.026955 -0.047499 -0.009878 0Cu 3pz 0.152161 -0.526334 -0.088359 0.433020 -0.146524 0.055569 0Cu 3px 0.078585 -0.180257 0.181570 0.054086 0.593961 -0.194497 0Cu 3py -0.009154 0.085259 -0.612908 0.007980 0.046979 0.003969 0Cu 1dz2 -0.011522 0.031765 -0.010640 0.013087 -0.001671 -0.018942 0Cu 1dxz 0.039857 -0.026880 0.009822 0.007142 -0.001964 -0.027457 0Cu 1dyz 0.023649 0.041908 -0.000482 0.023604 -0.008985 -0.005263 0Cu 1dx2y2 0.022553 0.004267 -0.000908 -0.000391 -0.015852 0.035955 0Cu 1dxy 0.009186 0.008589 0.016814 0.017531 0.033769 0.014377 0Cu 2dz2 0.007772 -0.005488 0.006803 0.003949 -0.013051 -0.003031 0Cu 2dxz -0.024518 0.009844 -0.012835 -0.000374 -0.020597 -0.003398 0Cu 2dyz -0.005407 0.011783 0.004061 0.012745 0.005979 -0.001628 0Cu 2dx2y2 -0.009624 0.002595 0.010036 -0.003899 0.043894 0.007689 0Cu 2dxy -0.005998 0.014980 -0.008034 -0.005147 -0.007909 0.004632 0Cu 3dz2 0.027789 -0.144030 0.006155 -0.104655 0.092758 0.120819 0Cu 3dxz -0.077908 0.079506 0.040054 -0.034717 0.124503 0.168666 0Cu 3dyz -0.079812 -0.307527 -0.027079 -0.192291 0.019754 0.036389 0Cu 3dx2y2 -0.069154 -0.047281 -0.054522 0.026715 -0.165677 -0.239883 0Cu 3dxy -0.011015 -0.150270 -0.067261 -0.042166 -0.141478 -0.104009 0Cu 4pz -0.038681 0.650911 -0.022274 -0.588115 0.232421 -0.110769 0Cu 4px -0.041476 0.172608 -0.241151 -0.015697 -0.762028 0.246220 0Cu 4py -0.111178 0.038852 0.833049 -0.142042 0.008321 0.055057 0Cu 4dz2 -0.174031 -0.028183 -0.011723 -0.226928 0.129185 -0.114904 0Cu 4dxz 0.016515 0.056301 0.051281 -0.032358 0.219755 -0.181205 0Cu 4dyz -0.608592 -0.036469 -0.017549 -0.590819 -0.139501 -0.048518 0Cu 4dx2y2 -0.061068 -0.084378 0.124966 0.044338 -0.445388 0.277519 0Cu 4dxy -0.356925 -0.023993 0.244271 -0.109309 0.088238 0.150133 0Cu 1f0 0.000286 0.000900 0.002972 -0.003415 -0.002768 -0.002525 0Cu 1f+1 0.004086 -0.000885 -0.002004 -0.000375 0.000088 0.001074 0Cu 1f-1 0.003058 0.001523 -0.004518 -0.006966 -0.001997 -0.000870 0Cu 1f+2 -0.005431 0.001433 0.006786 -0.000104 -0.004182 0.001105 0Cu 1f-2 0.002829 0.003452 0.001082 -0.002504 -0.003583 -0.000493 0Cu 1f+3 0.000858 -0.001214 -0.004110 0.001502 0.002359 0.002801 0Cu 1f-3 0.000446 -0.000594 0.000427 -0.002502 -0.001927 0.001193 1Cu 1s -0.000665 -0.001362 -0.001811 0.002589 -0.006995 0.005634 1Cu 2s 0.000787 0.000692 0.001757 -0.001834 0.004771 -0.004185 1Cu 3s -0.007736 -0.017394 -0.021694 0.032184 -0.087181 0.069661 1Cu 4s 0.000543 0.011895 0.008963 -0.017400 0.059193 -0.043070 1Cu 5s 0.091887 0.090456 -0.056247 -0.204167 0.257035 -0.085270 1Cu 6s -0.061170 0.004478 -0.002603 0.056980 -0.433488 0.220416 1Cu 1pz 0.100424 0.004243 -0.002711 -0.069235 0.028195 0.009457 1Cu 1px 0.032902 -0.002293 -0.032820 -0.005352 -0.097637 -0.035504 1Cu 1py -0.002603 -0.001562 0.088797 -0.012486 -0.013103 0.004147 1Cu 2pz -0.384408 -0.013389 0.005907 0.262360 -0.106050 -0.036012 1Cu 2px -0.125911 0.009371 0.123511 0.020422 0.373168 0.136026 1Cu 2py 0.010703 0.008159 -0.337384 0.043639 0.046981 -0.014996 1Cu 3pz 0.613167 -0.001948 0.029273 -0.396687 0.154566 0.056756 1Cu 3px 0.199980 -0.019768 -0.179611 -0.031181 -0.593477 -0.218949 1Cu 3py -0.021624 -0.032994 0.518452 -0.034183 -0.046213 0.015124 1Cu 1dz2 0.031793 0.003009 -0.013592 0.017483 -0.002991 0.019515 1Cu 1dxz -0.033762 0.030234 0.012601 -0.000212 -0.004632 0.026981 1Cu 1dyz 0.030384 0.037911 -0.004416 0.022264 -0.009070 0.003141 1Cu 1dx2y2 -0.000965 0.023592 -0.000416 -0.000930 -0.014739 -0.038504 1Cu 1dxy 0.004328 0.010580 0.026729 0.017969 0.035165 -0.012894 1Cu 2dz2 -0.008356 0.004182 0.006404 -0.000693 -0.013091 0.000837 1Cu 2dxz 0.014283 -0.021235 -0.014102 0.004248 -0.020320 0.001925 1Cu 2dyz 0.008693 -0.004417 0.005258 0.011399 0.005844 0.001623 1Cu 2dx2y2 0.004483 -0.011242 0.011462 -0.002380 0.045460 -0.003219 1Cu 2dxy 0.014747 -0.001509 -0.014922 -0.004658 -0.008427 -0.004825 1Cu 3dz2 -0.136025 -0.033450 0.026718 -0.105248 0.099870 -0.113807 1Cu 3dxz 0.097916 -0.049810 0.030221 -0.021832 0.138280 -0.161496 1Cu 3dyz -0.246949 -0.175988 -0.010948 -0.186455 0.021153 -0.026442 1Cu 3dx2y2 -0.029863 -0.069441 -0.065823 0.020810 -0.180688 0.233069 1Cu 3dxy -0.134757 -0.051215 -0.080969 -0.051310 -0.149381 0.097379 1Cu 4pz -0.735390 -0.093631 0.036690 0.531707 -0.241943 -0.114939 1Cu 4px -0.182938 -0.002084 0.220105 -0.010552 0.772317 0.279573 1Cu 4py -0.151560 0.119992 -0.741654 0.144644 -0.013481 0.020824 1Cu 4dz2 0.068092 -0.193381 -0.029700 -0.215770 0.126219 0.134319 1Cu 4dxz 0.046658 0.038092 0.082465 -0.028307 0.200854 0.184201 1Cu 4dyz 0.239394 -0.652102 -0.043766 -0.547474 -0.132027 0.075616 1Cu 4dx2y2 -0.054162 -0.078840 0.100194 0.048857 -0.432783 -0.284159 1Cu 4dxy 0.135307 -0.356183 0.173206 -0.092363 0.111090 -0.138537 1Cu 1f0 -0.001614 0.000013 -0.002881 0.003541 0.002895 -0.002205 1Cu 1f+1 0.002488 -0.003929 0.001700 0.000818 -0.000113 0.001031 1Cu 1f-1 0.000124 -0.003722 0.003779 0.007379 0.002042 -0.000931 1Cu 1f+2 -0.004666 0.005779 -0.006190 -0.000592 0.004019 0.001699 1Cu 1f-2 -0.002626 -0.003540 -0.001806 0.002298 0.003641 -0.000043 1Cu 1f+3 0.002298 -0.001206 0.004333 -0.001203 -0.002523 0.002405 1Cu 1f-3 0.000516 0.000297 -0.001304 0.002424 0.001811 0.001333 2C 1s -0.004559 0.001466 0.000293 -0.000019 -0.000956 -0.000151 2C 2s -0.012333 0.005228 0.000255 0.000357 -0.003071 0.000002 2C 3s 0.471223 -0.123776 0.018991 0.051158 0.293874 0.020130 2C 4s -2.323577 0.316668 -0.080414 -0.536220 -1.463414 -0.118131 2C 5s -0.910224 -0.982449 0.002798 -0.727396 0.195339 0.014917 2C 1pz 0.190191 -0.045073 0.010008 0.092362 0.067171 -0.059472 2C 1px 0.118676 0.067178 -0.028309 -0.084606 -0.001545 0.135635 2C 1py 0.033756 -0.041902 -0.003198 -0.090894 0.088443 0.062090 2C 2pz -0.614909 0.087741 -0.298117 0.039103 -0.637571 -0.256548 2C 2px 0.259595 -0.050318 0.706626 0.280582 -0.016038 0.153775 2C 2py -1.799306 0.089791 0.204378 -1.049702 -0.406916 0.271369 2C 3pz -0.327784 -0.114585 -0.068888 -0.316644 -0.045495 0.128486 2C 3px -0.270258 -0.108384 0.146660 0.124338 -0.033347 -0.283309 2C 3py -0.053331 -0.212393 0.025600 0.027566 0.095274 -0.108611 2C 1dz2 0.051689 -0.020320 -0.022998 0.096553 -0.003885 -0.043551 2C 1dxz 0.111844 0.015846 0.034874 0.038380 -0.007021 0.016056 2C 1dyz -0.160375 0.019244 -0.009892 -0.075517 -0.058757 0.001418 2C 1dx2y2 0.024497 -0.015090 -0.011171 -0.013618 0.038303 -0.009218 2C 1dxy -0.036625 0.003209 0.071412 -0.059155 0.012903 0.056627 2C 2dz2 -0.586736 0.192144 -0.086777 -0.885138 -0.085468 0.479876 2C 2dxz -0.943922 -0.317599 0.141902 0.084003 -0.047378 -0.467101 2C 2dyz 0.299395 -0.002185 0.080700 0.387280 -0.146161 -0.111340 2C 2dx2y2 0.015043 -0.160001 0.157055 0.105195 0.142349 0.018183 2C 2dxy 0.018476 -0.161323 -0.206179 0.464099 -0.005229 -0.503776 2C 1f0 0.012868 0.005638 0.027533 -0.055080 0.024005 0.078219 2C 1f+1 0.077581 -0.030547 -0.026503 0.100319 -0.029793 -0.076425 2C 1f-1 -0.114253 0.007413 -0.014573 -0.021371 -0.050439 -0.035785 2C 1f+2 -0.046332 -0.036210 -0.010502 -0.029730 0.059847 -0.014689 2C 1f-2 -0.078663 -0.005128 0.012447 -0.033208 -0.005273 0.025595 2C 1f+3 0.018277 0.007678 0.017588 -0.044128 0.013286 0.064074 2C 1f-3 0.064906 0.026300 0.003922 0.041145 -0.043434 0.004448 3C 1s 0.000587 0.001275 -0.001516 0.000214 -0.000702 -0.000695 3C 2s 0.002379 0.001996 -0.003689 -0.000404 -0.002800 -0.003033 3C 3s -0.007864 -0.212778 0.099032 -0.066495 0.284369 0.033772 3C 4s 0.108578 1.386604 -0.370176 0.501135 -1.387130 -0.074602 3C 5s 0.285076 1.538964 0.036093 0.538464 0.445251 0.352467 3C 1pz 0.033379 0.032015 0.080173 0.016131 0.054593 -0.097495 3C 1px 0.009527 0.006941 -0.106831 0.024007 0.099400 0.141516 3C 1py -0.006611 0.136152 -0.048626 0.059658 -0.046869 -0.004865 3C 2pz -0.137458 1.485244 0.167153 0.548981 -0.324889 -0.519365 3C 2px 0.294982 0.861063 -0.053236 -0.299124 -0.548632 0.128721 3C 2py -0.069953 -0.012801 0.285125 -0.218890 0.438666 -0.203628 3C 3pz 0.080280 0.067832 -0.123594 0.111469 0.150267 0.209330 3C 3px 0.140270 0.083821 0.247627 -0.104096 -0.019394 -0.260005 3C 3py -0.061692 -0.474532 0.008294 -0.132788 -0.008775 -0.063459 3C 1dz2 -0.030349 0.024468 0.035751 0.021927 -0.020059 -0.043147 3C 1dxz 0.006493 0.028194 -0.023428 -0.030612 -0.054089 0.042338 3C 1dyz 0.026967 -0.142421 -0.031869 -0.049249 0.041732 0.051322 3C 1dx2y2 0.009914 0.141652 0.013489 -0.006303 -0.006390 -0.012788 3C 1dxy -0.001504 -0.050927 0.066745 0.008940 0.035066 -0.032064 3C 2dz2 -0.020697 -0.220992 -0.207055 -0.236348 -0.066075 0.385546 3C 2dxz -0.109415 -0.027722 0.216771 0.082334 -0.091241 -0.294899 3C 2dyz -0.056425 0.502208 0.473246 0.034307 -0.029979 -0.499801 3C 2dx2y2 -0.021582 -1.009663 0.179728 -0.220224 0.071639 -0.106289 3C 2dxy -0.028915 0.007455 -0.667258 0.189001 0.362383 0.572288 3C 1f0 -0.015937 -0.084781 0.041675 -0.015236 0.000085 -0.036192 3C 1f+1 -0.024695 -0.036513 -0.046546 -0.031156 -0.023421 0.094839 3C 1f-1 0.021436 0.023286 -0.019155 0.021282 0.040954 0.011470 3C 1f+2 0.001127 -0.074830 0.015601 -0.029838 0.028130 0.022933 3C 1f-2 0.019010 0.029803 0.013932 0.029465 0.055292 -0.058490 3C 1f+3 -0.029549 -0.009865 0.044140 0.023431 -0.050330 -0.075662 3C 1f-3 -0.016573 0.071862 0.034170 0.016608 0.000529 -0.049111 4C 1s -0.007043 0.009264 -0.000047 0.002301 -0.002167 0.000015 4C 2s -0.014116 0.027881 0.000195 0.007729 -0.000200 0.000065 4C 3s -0.186777 -0.219828 -0.031304 -0.107227 -0.261644 -0.018151 4C 4s 1.454144 0.452635 0.158832 0.547363 1.425827 0.064063 4C 5s 0.523314 0.358276 -0.001675 0.683693 0.338448 -0.151652 4C 1pz 0.120461 -0.071078 0.011502 0.002783 0.063910 -0.001908 4C 1px -0.017606 -0.042742 -0.016812 0.048126 0.052911 0.019523 4C 1py 0.085163 -0.029117 0.003281 0.035640 0.039630 0.001521 4C 2pz -1.072124 0.431776 -0.129232 -0.141326 -0.601475 -0.052585 4C 2px 0.097449 0.038266 0.323422 -0.095629 -0.317619 -0.053223 4C 2py -0.750131 0.162254 0.048558 -0.258412 -0.399226 -0.007395 4C 3pz -1.180820 -0.682052 0.021201 -0.376275 0.001542 -0.249269 4C 3px 0.174902 -0.048364 -0.363894 -0.397532 0.064045 0.602947 4C 3py -0.751053 -0.312095 -0.095590 -0.482852 -0.166610 0.123915 4C 1dz2 -0.093862 0.001754 0.011071 0.005534 -0.055181 -0.012780 4C 1dxz -0.016658 0.015074 -0.024346 -0.042179 -0.050467 0.015720 4C 1dyz -0.092629 0.036484 -0.017038 -0.026588 -0.091571 -0.006841 4C 1dx2y2 0.005514 0.056794 -0.025759 -0.029454 -0.006011 0.015001 4C 1dxy -0.054095 -0.004380 0.040799 0.044392 0.012736 -0.031243 4C 2dz2 0.470259 0.245199 -0.297112 -0.107558 0.195067 0.323132 4C 2dxz -0.020761 -0.253047 0.420614 0.674405 0.086695 -0.433749 4C 2dyz 0.540396 0.141406 0.003038 0.259329 0.215755 0.062092 4C 2dx2y2 -0.317366 -0.187603 0.073283 -0.332691 0.100718 0.034830 4C 2dxy -0.105269 -0.326301 0.333725 0.386100 0.036018 -0.466350 4C 1f0 0.040342 -0.033502 -0.036016 0.079109 0.016558 -0.062354 4C 1f+1 0.010401 0.020538 0.025602 -0.002704 0.013411 0.038129 4C 1f-1 0.069967 0.009990 -0.020251 -0.008315 0.000039 0.024050 4C 1f+2 0.101501 -0.025048 0.019520 -0.015998 0.057515 0.039914 4C 1f-2 0.018225 -0.018746 0.045222 0.037958 0.005873 -0.012296 4C 1f+3 0.037382 -0.018594 0.025678 0.014197 -0.006373 -0.008339 4C 1f-3 -0.092219 0.064708 0.002621 -0.042182 -0.051404 0.005742 5C 1s -0.011168 0.004129 -0.000873 -0.003732 -0.002699 0.002408 5C 2s -0.033936 0.008704 0.000102 -0.014272 -0.002148 0.007930 5C 3s 0.358561 0.040044 -0.103698 0.241725 -0.198200 -0.086800 5C 4s -0.752656 -0.806595 0.407630 -0.917097 1.107148 0.158738 5C 5s 0.395416 -1.125408 0.150579 -0.496486 0.052824 -0.211572 5C 1pz 0.041230 -0.064262 -0.018480 -0.017046 0.046330 -0.005811 5C 1px 0.017293 -0.067714 0.050434 0.021210 -0.011269 0.012193 5C 1py -0.073548 0.075549 0.010456 -0.020949 -0.088163 0.018025 5C 2pz -0.124249 0.456683 0.030511 0.171046 -0.354169 -0.034816 5C 2px -0.105314 0.593679 -0.209873 -0.186551 -0.256428 -0.040714 5C 2py 0.252077 -0.555691 0.068424 -0.042131 0.700255 -0.053079 5C 3pz 0.323812 0.810748 0.238472 0.023306 -0.163763 -0.173200 5C 3px -0.083764 0.561717 -0.360891 0.449124 0.132716 0.636108 5C 3py -0.775721 -0.974949 -0.161181 -0.270331 -0.092899 0.029908 5C 1dz2 0.016204 -0.043208 -0.043727 0.029001 0.031993 0.021758 5C 1dxz 0.022116 0.023610 0.046262 -0.005169 -0.018877 -0.029172 5C 1dyz 0.013353 -0.046940 0.025855 -0.015798 0.062939 -0.014910 5C 1dx2y2 0.014684 -0.058573 0.014719 -0.025490 0.063978 0.003916 5C 1dxy 0.013941 -0.032686 0.074649 -0.031307 0.037192 -0.028075 5C 2dz2 -0.100646 -0.119359 -0.293730 0.080469 -0.017404 0.272132 5C 2dxz -0.097713 -0.302862 0.261351 -0.311510 -0.239223 -0.346545 5C 2dyz 0.197135 0.328839 0.173020 0.047001 -0.289043 -0.271102 5C 2dx2y2 0.135309 0.531411 0.381331 -0.080100 -0.324128 -0.273603 5C 2dxy -0.025572 0.270710 -0.545660 0.482840 0.209922 0.450987 5C 1f0 -0.009998 0.035953 -0.005221 0.018872 -0.001748 0.008176 5C 1f+1 -0.003768 0.053904 -0.005575 -0.004507 -0.048090 -0.028780 5C 1f-1 0.041248 -0.073554 -0.001622 -0.013220 0.031145 -0.007463 5C 1f+2 -0.011970 0.060319 -0.013088 -0.019367 -0.024164 0.015578 5C 1f-2 0.008741 -0.024588 -0.045784 0.023819 0.077059 0.038166 5C 1f+3 0.015992 -0.002784 -0.074295 -0.021230 -0.002587 0.071832 5C 1f-3 0.013977 0.049384 -0.000511 -0.024037 -0.022565 0.019877 6C 1s 0.007986 -0.009646 -0.000335 -0.002330 -0.002507 -0.002332 6C 2s 0.021553 -0.030326 -0.000120 -0.010792 -0.001669 -0.007572 6C 3s -0.132489 0.349109 -0.027270 0.237517 -0.198851 0.078041 6C 4s -0.327070 -0.941549 0.081627 -1.011297 1.084246 -0.111765 6C 5s -1.137101 -0.050624 0.182352 -0.578813 0.024105 0.218705 6C 1pz 0.076539 -0.022316 0.025855 0.027932 -0.045883 -0.007020 6C 1px 0.061252 0.005746 -0.036825 -0.014027 0.013869 0.014993 6C 1py -0.100023 0.054255 -0.026741 0.003730 0.087056 0.022337 6C 2pz -0.450830 0.008069 -0.165775 -0.257052 0.351217 -0.025549 6C 2px -0.569353 -0.058282 0.093871 0.122149 0.254860 -0.036307 6C 2py 0.579361 -0.128183 0.153325 0.170380 -0.696339 -0.069253 6C 3pz -0.697181 -0.506959 -0.330499 -0.077891 0.176767 -0.164815 6C 3px -0.484788 -0.123919 0.299620 -0.518070 -0.183579 0.610463 6C 3py 0.679009 0.983286 0.311969 0.306332 0.082387 0.052171 6C 1dz2 -0.053720 0.011949 -0.055273 0.020430 0.033385 -0.019265 6C 1dxz 0.020079 0.023419 0.050180 -0.005325 -0.021173 0.027624 6C 1dyz -0.042572 0.002202 0.003542 -0.025811 0.061992 0.014462 6C 1dx2y2 -0.055088 -0.002726 0.001239 -0.033748 0.062730 -0.001846 6C 1dxy -0.023151 -0.001225 0.060591 -0.038936 0.034093 0.027215 6C 2dz2 -0.110539 -0.114090 -0.271645 0.093118 0.001422 -0.256580 6C 2dxz -0.199927 -0.215705 0.198549 -0.346380 -0.264360 0.326156 6C 2dyz 0.244081 0.250643 0.265049 0.073701 -0.307655 0.252934 6C 2dx2y2 0.507222 0.249030 0.434790 -0.054275 -0.353767 0.253170 6C 2dxy 0.136870 0.113585 -0.457332 0.526406 0.249864 -0.420385 6C 1f0 -0.033259 0.001189 -0.012992 -0.027544 0.000703 0.007544 6C 1f+1 -0.049335 -0.007182 -0.015086 -0.005819 0.048532 -0.024820 6C 1f-1 0.083369 -0.017891 0.012894 0.026552 -0.028902 -0.008152 6C 1f+2 -0.059711 -0.004848 0.008667 0.013670 0.024107 0.016888 6C 1f-2 0.032786 -0.009416 0.052842 -0.019130 -0.080159 0.033023 6C 1f+3 0.013544 -0.015194 0.068308 0.020948 0.000474 0.071893 6C 1f-3 -0.045681 -0.027482 0.001175 0.022949 0.022326 0.026236 7C 1s 0.011343 -0.002534 -0.003247 0.002402 -0.002069 -0.000192 7C 2s 0.032071 -0.000511 -0.008241 0.006639 0.000028 -0.000572 7C 3s -0.166513 -0.294382 0.006700 -0.045095 -0.257952 0.020718 7C 4s -0.023893 1.632025 0.271304 0.310592 1.389276 -0.064227 7C 5s 0.066895 0.658611 0.190336 0.653938 0.337692 0.087222 7C 1pz 0.113429 -0.081400 -0.054696 0.000508 -0.061827 -0.004763 7C 1px 0.037656 0.031837 0.017103 -0.047450 -0.050176 0.016982 7C 1py 0.059902 -0.064844 -0.032939 -0.033520 -0.036382 -0.000311 7C 2pz -0.774566 0.845115 0.418531 0.041619 0.579426 -0.044020 7C 2px -0.042422 -0.088689 -0.324948 0.084732 0.326832 -0.035919 7C 2py -0.430379 0.645371 0.157423 0.192289 0.385041 0.010061 7C 3pz 0.262757 1.356826 0.038791 0.285420 0.015500 -0.257922 7C 3px 0.148442 -0.164377 0.311189 0.382120 -0.105467 0.577287 7C 3py 0.033487 0.796120 0.210335 0.439229 0.153294 0.130212 7C 1dz2 0.032515 -0.086002 -0.012307 0.014627 -0.054383 0.011140 7C 1dxz 0.020544 -0.014062 -0.030506 -0.037541 -0.048886 -0.018058 7C 1dyz 0.064160 -0.080388 -0.034343 -0.011020 -0.089243 0.007927 7C 1dx2y2 0.054102 0.027027 -0.029107 -0.033450 -0.003529 -0.020040 7C 1dxy 0.013574 -0.048632 0.031488 0.047542 0.010528 0.033834 7C 2dz2 0.044624 0.548929 -0.207167 -0.130517 0.213060 -0.332743 7C 2dxz -0.233177 -0.106429 0.442499 0.644644 0.039044 0.405778 7C 2dyz -0.063896 0.590362 0.076975 0.187982 0.213625 -0.068094 7C 2dx2y2 -0.042992 -0.383231 0.021714 -0.323525 0.109228 -0.016580 7C 2dxy -0.221760 -0.203271 0.305819 0.346740 -0.010326 0.439521 7C 1f0 0.059811 -0.027207 0.013470 -0.080983 -0.011922 -0.067051 7C 1f+1 -0.014465 -0.009901 -0.032156 -0.005191 -0.014224 0.034045 7C 1f-1 0.015775 -0.068621 0.004246 0.015481 -0.001526 0.024463 7C 1f+2 0.058901 -0.078231 -0.045737 0.017549 -0.057459 0.033967 7C 1f-2 0.020247 -0.010427 -0.054788 -0.037315 -0.003356 -0.009533 7C 1f+3 0.027216 -0.030702 -0.031002 -0.011134 0.008877 -0.007899 7C 1f-3 -0.096310 0.064997 0.018029 0.032223 0.048547 0.010125 8C 1s 0.000684 0.000692 -0.000330 0.000623 -0.000684 0.000556 8C 2s 0.000316 0.001954 -0.000362 0.000678 -0.002793 0.002469 8C 3s -0.166901 -0.046917 -0.016346 -0.116766 0.281517 -0.023693 8C 4s 1.121915 0.423498 0.169192 0.746271 -1.373077 0.037780 8C 5s 1.357299 0.779202 0.051442 0.596979 0.458717 -0.292453 8C 1pz -0.025775 -0.041695 -0.067415 -0.011755 -0.051691 -0.093074 8C 1px 0.012689 -0.023917 0.110819 -0.021710 -0.107147 0.136853 8C 1py -0.110912 -0.030438 0.002921 -0.083405 0.043241 -0.002871 8C 2pz -1.369594 -0.287883 -0.453596 -0.758315 0.302981 -0.481556 8C 2px -0.717506 -0.476778 -0.090604 0.242949 0.581627 0.206116 8C 2py -0.074377 0.051754 -0.129578 0.256901 -0.431885 -0.175630 8C 3pz -0.023727 -0.114767 0.127357 -0.099427 -0.157623 0.186869 8C 3px -0.078469 -0.137066 -0.240969 0.115620 0.040618 -0.259124 8C 3py 0.417805 0.200270 0.033195 0.172019 0.016308 -0.065717 8C 1dz2 0.036202 -0.022868 0.038728 0.028525 -0.018730 0.042302 8C 1dxz 0.026091 0.011996 -0.016220 -0.029152 -0.055547 -0.046312 8C 1dyz -0.139081 -0.013167 -0.059368 -0.070740 0.040114 -0.048306 8C 1dx2y2 0.130753 0.049356 0.024244 0.005811 -0.006434 0.005153 8C 1dxy -0.037801 -0.016802 0.056206 0.004099 0.032546 0.034478 8C 2dz2 -0.193388 -0.079510 -0.250940 -0.269470 -0.066912 -0.379006 8C 2dxz 0.029865 -0.123190 0.216972 0.102008 -0.089264 0.302374 8C 2dyz 0.534763 0.070770 0.494526 0.090711 -0.037411 0.470375 8C 2dx2y2 -0.876098 -0.321914 0.025353 -0.336076 0.049987 0.138950 8C 2dxy -0.085189 0.034386 -0.660051 0.189651 0.400614 -0.550342 8C 1f0 0.065531 0.040630 -0.019789 0.025809 0.002208 -0.036320 8C 1f+1 0.022893 0.032476 0.051445 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-0.003594 0.008333 -0.005433 -0.010815 35O 3s 0.067832 -0.063698 0.048190 -0.027591 0.031548 0.112481 35O 4s -0.043608 0.288390 -0.278556 -0.137399 0.033796 -0.495274 35O 5s 0.418062 0.347804 -0.012653 0.409068 -0.230305 0.278609 35O 1pz 0.063408 -0.079878 -0.016134 0.069581 -0.051087 -0.000491 35O 1px 0.015612 0.050540 -0.037987 -0.136830 0.000458 -0.113414 35O 1py -0.099880 -0.109507 0.065839 0.189005 0.001631 0.124770 35O 2pz -0.129972 0.127717 0.034809 0.025135 0.085296 0.028084 35O 2px 0.044428 0.031448 -0.107814 0.123453 0.008395 0.009199 35O 2py 0.136456 0.197750 -0.149265 -0.201006 -0.022251 -0.200082 35O 3pz -0.032916 -0.341095 0.036225 0.087558 -0.110088 0.000685 35O 3px -0.044653 -0.125939 -0.264824 -0.336189 -0.083889 -0.206733 35O 3py -0.252144 -0.328874 0.016627 0.221103 -0.106766 0.208637 35O 1dz2 -0.009261 0.003529 -0.003544 0.006620 0.000067 0.001454 35O 1dxz -0.001810 -0.000068 -0.003123 0.005024 0.000938 0.005270 35O 1dyz -0.002147 0.004059 -0.007843 0.001572 -0.002785 -0.001593 35O 1dx2y2 -0.000566 -0.002738 0.005849 0.001931 0.002861 0.002431 35O 1dxy 0.004178 -0.001421 -0.001664 0.000987 -0.001973 0.003220 35O 2dz2 -0.014912 0.001659 0.059053 0.120395 -0.048340 0.050757 35O 2dxz 0.088261 0.012774 0.057832 0.167831 -0.037439 0.053980 35O 2dyz 0.095178 -0.005040 0.022964 0.102461 -0.079582 0.050023 35O 2dx2y2 -0.003739 -0.043175 -0.045335 -0.165306 0.076960 -0.091371 35O 2dxy 0.073250 -0.062305 -0.010883 0.103565 -0.078361 0.117730 35O 1f0 -0.000248 -0.001786 -0.007145 0.001023 -0.005808 0.000264 35O 1f+1 -0.006926 0.008949 -0.000745 0.002184 0.006936 0.003240 35O 1f-1 -0.007778 -0.001328 -0.003044 0.016216 0.000760 0.005746 35O 1f+2 -0.001172 -0.001447 0.011378 -0.003084 0.009918 -0.000554 35O 1f-2 -0.000699 0.005214 0.000167 0.004158 0.005141 -0.000543 35O 1f+3 0.001717 0.004294 -0.001458 -0.001772 -0.000242 0.000328 35O 1f-3 0.005084 -0.000458 0.002366 -0.002148 -0.004259 0.002214 420 421 422 423 424 425 2.57756 2.58227 2.58737 2.60451 2.60759 2.61037 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000186 0.001706 -0.000434 -0.014335 -0.009553 -0.006212 0Cu 2s -0.000114 -0.000290 0.000183 0.007644 0.005503 0.002237 0Cu 3s 0.002342 0.022746 -0.005606 -0.182486 -0.120795 -0.080805 0Cu 4s -0.001518 -0.023147 0.004579 0.127853 0.092095 0.075596 0Cu 5s 0.014614 0.317071 -0.032993 0.361970 -0.354499 -0.031369 0Cu 6s 0.032084 -0.307942 0.022484 0.030039 0.158537 -0.061544 0Cu 1pz 0.002857 -0.004596 -0.004731 -0.004509 -0.002658 -0.000631 0Cu 1px -0.000750 0.030604 -0.003677 -0.004075 0.008586 0.016405 0Cu 1py -0.003457 0.013491 -0.004928 -0.023722 0.022444 -0.077708 0Cu 2pz -0.010962 0.017593 0.011657 0.017212 0.009836 0.002357 0Cu 2px 0.002831 -0.115571 0.012004 0.014506 -0.032295 -0.061990 0Cu 2py 0.013244 -0.057586 0.018809 0.088266 -0.085327 0.294358 0Cu 3pz 0.017484 -0.027123 0.038895 -0.028229 -0.012955 -0.003539 0Cu 3px -0.004265 0.170953 -0.000465 -0.011267 0.046876 0.090959 0Cu 3py -0.021287 0.145514 -0.030532 -0.119338 0.130041 -0.437038 0Cu 1dz2 -0.032391 -0.003006 0.005164 -0.002075 -0.002670 -0.004770 0Cu 1dxz -0.003397 -0.002445 -0.008168 0.001522 0.001800 0.003446 0Cu 1dyz -0.004368 0.003920 -0.000837 -0.003991 -0.004968 0.006804 0Cu 1dx2y2 -0.013126 0.013347 -0.002403 -0.003503 -0.004597 0.000892 0Cu 1dxy -0.006539 -0.016509 -0.002470 0.015892 0.017257 -0.014003 0Cu 2dz2 0.018666 -0.000921 -0.002292 -0.008915 -0.012290 -0.002839 0Cu 2dxz 0.001309 -0.001850 0.004318 -0.013577 -0.021896 -0.014535 0Cu 2dyz -0.004908 -0.003616 0.004780 -0.001129 0.001286 -0.005992 0Cu 2dx2y2 0.006792 -0.004535 0.001458 0.021387 0.032704 0.016503 0Cu 2dxy 0.000128 0.012721 0.002555 -0.002576 0.002253 0.008339 0Cu 3dz2 0.059199 0.015393 -0.016690 0.065929 0.073771 0.036010 0Cu 3dxz 0.004799 0.034348 0.024510 0.070307 0.098587 0.065082 0Cu 3dyz 0.071544 -0.005479 -0.008316 0.027981 0.016668 -0.000072 0Cu 3dx2y2 0.022018 -0.050342 0.010403 -0.104300 -0.136759 -0.089036 0Cu 3dxy 0.037342 0.024140 -0.005384 -0.083157 -0.105719 0.033818 0Cu 4pz -0.004117 -0.027165 -0.104747 0.140043 -0.034962 0.008081 0Cu 4px 0.004007 -0.253589 -0.021680 -0.144878 0.035607 -0.126749 0Cu 4py 0.030414 -0.317964 0.097550 0.250669 -0.194058 0.396088 0Cu 4dz2 -0.186532 0.064961 -0.191889 0.175347 0.079052 -0.105107 0Cu 4dxz -0.026238 0.223616 0.213361 0.190681 0.106895 -0.193085 0Cu 4dyz 0.015241 0.012486 -0.046835 0.090319 0.050012 -0.023914 0Cu 4dx2y2 -0.018879 -0.282685 0.103389 -0.370547 -0.226193 0.238457 0Cu 4dxy 0.007831 0.138810 -0.049048 -0.009766 -0.130364 0.228289 0Cu 1f0 -0.000232 0.005638 -0.002710 0.001346 -0.000952 0.003355 0Cu 1f+1 0.000730 0.000766 0.002872 0.000979 0.000562 0.001037 0Cu 1f-1 -0.000482 0.007135 0.007313 0.003298 -0.000079 0.001901 0Cu 1f+2 -0.001000 0.001991 -0.009809 -0.000151 0.000031 0.003554 0Cu 1f-2 0.001048 0.006937 -0.000975 0.002534 -0.000179 0.002741 0Cu 1f+3 0.000394 -0.004239 0.005234 -0.000513 0.001271 -0.001021 0Cu 1f-3 -0.000430 0.002822 -0.000682 0.001385 0.000794 0.000131 1Cu 1s -0.000395 0.001896 -0.000444 -0.012048 0.013526 0.003474 1Cu 2s 0.000211 -0.000425 0.000160 0.005890 -0.007280 -0.000691 1Cu 3s -0.005025 0.025099 -0.005777 -0.154298 0.171970 0.046085 1Cu 4s 0.003585 -0.024718 0.004986 0.111081 -0.129436 -0.051978 1Cu 5s -0.020319 0.315982 -0.032270 0.407855 0.217438 0.146281 1Cu 6s -0.018023 -0.298977 0.019111 -0.026938 -0.164847 0.025856 1Cu 1pz 0.002569 0.004138 0.003052 0.006350 -0.003111 -0.000246 1Cu 1px 0.000320 -0.033287 0.003515 0.008853 0.004063 0.014337 1Cu 1py -0.002871 -0.014672 0.004519 0.040702 0.014745 -0.079105 1Cu 2pz -0.009852 -0.015863 -0.005436 -0.024230 0.011681 0.000330 1Cu 2px -0.001177 0.126002 -0.011446 -0.032854 -0.015327 -0.054241 1Cu 2py 0.010769 0.062033 -0.017327 -0.153211 -0.056914 0.300997 1Cu 3pz 0.015693 0.024590 -0.047568 0.038588 -0.017108 0.004646 1Cu 3px 0.001370 -0.188735 -0.000073 0.041313 0.023440 0.079448 1Cu 3py -0.015216 -0.152196 0.028882 0.220655 0.093874 -0.458061 1Cu 1dz2 0.032456 -0.001343 0.004768 -0.001432 0.003641 0.003030 1Cu 1dxz 0.003318 -0.000375 -0.006991 -0.000790 -0.001268 -0.001558 1Cu 1dyz 0.003304 0.004443 -0.000736 -0.002327 0.004209 -0.007777 1Cu 1dx2y2 0.012624 0.011722 -0.001745 0.001408 0.002446 0.000067 1Cu 1dxy 0.006874 -0.016751 -0.001696 0.011325 -0.020261 0.013215 1Cu 2dz2 -0.019929 -0.001381 -0.002020 -0.005492 0.013202 0.001250 1Cu 2dxz -0.001207 -0.002168 0.003616 -0.008417 0.024018 0.010225 1Cu 2dyz 0.003599 -0.003797 0.004741 -0.000455 -0.000744 0.005064 1Cu 2dx2y2 -0.006732 -0.004896 0.000969 0.012246 -0.034757 -0.012706 1Cu 2dxy -0.001158 0.012668 0.002159 -0.003331 -0.001294 -0.007109 1Cu 3dz2 -0.055586 0.009326 -0.016231 0.045714 -0.087292 -0.017894 1Cu 3dxz -0.005027 0.024708 0.022388 0.059933 -0.117180 -0.050536 1Cu 3dyz -0.063582 -0.007942 -0.008950 0.015111 -0.016039 0.010936 1Cu 3dx2y2 -0.020498 -0.039138 0.009597 -0.086131 0.165101 0.063515 1Cu 3dxy -0.035973 0.026564 -0.007349 -0.056154 0.121988 -0.036188 1Cu 4pz -0.005995 0.037685 0.125628 -0.152583 -0.001103 -0.001982 1Cu 4px -0.003497 0.282375 0.025971 0.118664 0.013159 -0.084975 1Cu 4py 0.019345 0.333962 -0.099254 -0.371701 -0.142882 0.499754 1Cu 4dz2 0.205475 0.077616 -0.195589 0.129879 -0.126416 0.149946 1Cu 4dxz 0.019532 0.230134 0.207329 0.119860 -0.159942 0.251573 1Cu 4dyz 0.028751 0.009938 -0.058507 0.070396 -0.080900 0.042215 1Cu 4dx2y2 0.032439 -0.297149 0.108945 -0.235890 0.321990 -0.345103 1Cu 4dxy 0.001391 0.128418 -0.049210 0.064927 0.122611 -0.225036 1Cu 1f0 -0.000026 -0.005901 0.002804 -0.001801 -0.000279 0.002594 1Cu 1f+1 0.000819 -0.000768 -0.002874 -0.000994 0.000861 0.001145 1Cu 1f-1 -0.000254 -0.007219 -0.007403 -0.003648 0.001095 0.001654 1Cu 1f+2 -0.000916 -0.002007 0.009910 -0.000333 0.000277 0.002488 1Cu 1f-2 0.001503 -0.006929 0.000993 -0.002781 0.000826 0.001910 1Cu 1f+3 0.000181 0.004407 -0.005339 0.000639 0.000942 -0.000302 1Cu 1f-3 -0.000381 -0.002756 0.000733 -0.001214 0.001305 -0.000220 2C 1s 0.000008 0.001337 -0.000461 -0.003772 0.000320 -0.001911 2C 2s -0.000001 0.004475 -0.001119 -0.012139 0.001884 -0.006910 2C 3s -0.002132 0.073099 -0.025744 0.079791 0.039891 -0.053069 2C 4s 0.023007 -0.571853 0.177404 0.119138 -0.293562 0.629005 2C 5s -0.210788 0.038099 -0.071072 0.460191 -0.188389 -0.132803 2C 1pz -0.048271 0.031910 -0.002996 0.087410 0.008606 0.017724 2C 1px 0.143454 -0.101563 0.017073 0.000076 -0.004960 0.068074 2C 1py 0.036838 0.039259 -0.012408 -0.080094 0.034166 -0.076032 2C 2pz -0.404232 0.083228 0.499550 0.842657 0.227553 0.596894 2C 2px 1.162633 -1.667899 -1.099078 -0.763557 -1.402238 0.001825 2C 2py 0.270714 -0.183185 -0.261809 -0.705852 -0.241615 -0.209701 2C 3pz 0.002981 0.031411 0.035798 0.063793 -0.013626 -0.006778 2C 3px -0.165227 0.043694 -0.119362 -0.012047 -0.009679 -0.128793 2C 3py -0.057919 -0.032481 -0.015374 0.169632 -0.059336 0.033616 2C 1dz2 -0.025422 0.001980 0.021248 0.020737 -0.006778 0.019530 2C 1dxz 0.051000 -0.079353 -0.042512 0.004225 -0.039847 0.019360 2C 1dyz -0.038708 0.050681 0.031385 -0.009572 0.040868 0.000408 2C 1dx2y2 -0.053659 0.083249 0.036164 0.031316 0.059575 -0.006265 2C 1dxy 0.129669 -0.132905 -0.118287 -0.135390 -0.120004 -0.028238 2C 2dz2 0.306834 -0.040450 0.080392 -0.255785 0.094316 -0.043687 2C 2dxz -0.515135 0.422152 -0.097639 -0.093877 0.035833 -0.246529 2C 2dyz 0.143070 -0.423145 -0.156448 0.182779 -0.302316 0.250542 2C 2dx2y2 0.187097 -0.199227 -0.331064 -0.377085 -0.241215 -0.219743 2C 2dxy -0.723377 0.626008 0.463778 0.573314 0.435030 0.029626 2C 1f0 0.119905 -0.118585 -0.053309 -0.094009 -0.057087 -0.032818 2C 1f+1 -0.092655 0.066110 0.037065 0.110860 0.041843 0.034348 2C 1f-1 -0.056914 0.048154 0.026064 0.011646 0.027488 0.004150 2C 1f+2 -0.069137 0.130206 0.011608 -0.054539 0.069552 -0.095823 2C 1f-2 0.026387 -0.005975 -0.018191 -0.053883 -0.020408 -0.013490 2C 1f+3 0.084014 -0.061446 -0.026499 -0.057655 -0.031335 -0.004283 2C 1f-3 0.035777 -0.084329 0.004814 0.071793 -0.037967 0.077748 3C 1s -0.000045 0.001317 -0.000107 -0.003720 0.000481 0.002815 3C 2s 0.000047 0.004930 -0.000852 -0.012438 0.000532 0.009660 3C 3s 0.020642 0.078414 0.010170 0.014397 -0.054015 0.139847 3C 4s -0.117065 -0.626438 -0.002839 0.490060 0.256134 -1.145551 3C 5s -0.078455 -0.034657 0.050825 0.713828 0.020512 -0.240642 3C 1pz 0.070707 0.084268 0.047667 -0.107699 -0.010782 0.126352 3C 1px -0.122739 -0.002803 -0.099177 -0.017584 -0.028071 0.103055 3C 1py -0.018836 0.002528 -0.011184 -0.071619 0.021480 0.038835 3C 2pz 0.456307 -0.049160 0.671540 -0.669971 0.522019 0.396109 3C 2px -1.030898 0.971964 -1.792097 0.244259 -1.657087 0.007491 3C 2py -0.031224 0.735283 -0.275697 -0.747508 -0.426841 0.988147 3C 3pz -0.058977 -0.098542 0.002563 0.210322 0.053398 -0.113647 3C 3px 0.120379 0.083207 0.019371 0.164017 -0.008167 -0.184139 3C 3py 0.035471 -0.030200 0.005095 -0.106659 0.026003 0.051251 3C 1dz2 0.081371 -0.057201 0.115363 -0.015451 0.098121 -0.020633 3C 1dxz -0.096046 0.052182 -0.150333 0.056169 -0.119998 -0.036268 3C 1dyz -0.030814 0.001000 -0.038466 0.062009 -0.026613 -0.029899 3C 1dx2y2 -0.045261 0.101507 -0.088674 -0.036401 -0.093213 0.060702 3C 1dxy 0.024606 -0.015258 0.020904 0.008425 -0.009708 0.004600 3C 2dz2 -0.442091 0.136690 -0.586420 0.357458 -0.433508 -0.176751 3C 2dxz 0.475166 -0.369096 0.671053 -0.029079 0.505765 -0.206581 3C 2dyz 0.310125 0.346170 0.194648 -0.480539 -0.032857 0.406366 3C 2dx2y2 0.329220 -0.314916 0.410432 0.243707 0.310026 -0.359665 3C 2dxy -0.366788 -0.167502 -0.149657 -0.165201 0.131231 0.323695 3C 1f0 0.076770 -0.044351 0.095778 0.043180 0.059761 -0.068534 3C 1f+1 -0.077020 -0.056162 -0.080350 0.126025 -0.029759 -0.117509 3C 1f-1 -0.029198 0.046117 -0.031186 -0.063974 -0.024556 0.091605 3C 1f+2 -0.005516 -0.004788 0.001702 0.030899 -0.007857 -0.012319 3C 1f-2 0.049228 0.047417 0.051385 -0.113042 0.030946 0.108115 3C 1f+3 0.125661 -0.066334 0.179285 0.010082 0.122034 -0.070371 3C 1f-3 0.041635 0.027967 0.054498 -0.056797 0.029744 0.033030 4C 1s -0.001065 -0.000514 0.000624 0.003358 -0.002902 0.005830 4C 2s -0.003077 -0.000064 0.001840 0.013429 -0.008408 0.018736 4C 3s 0.001872 -0.057242 -0.015508 -0.196887 0.099514 -0.208415 4C 4s 0.119282 0.350432 0.025740 0.392221 -0.351095 0.421207 4C 5s 0.169020 -0.048830 0.120277 -0.407681 -0.044281 0.293050 4C 1pz 0.010815 0.033033 -0.009838 -0.066549 0.035013 -0.094223 4C 1px -0.029374 -0.001747 -0.031777 -0.003728 -0.020521 0.001239 4C 1py -0.005093 0.021151 -0.015706 -0.037718 0.010892 -0.057192 4C 2pz -0.011697 -0.376650 0.081469 0.405041 -0.230480 0.684606 4C 2px 0.184100 0.046117 0.249169 0.044282 -0.204845 -0.014196 4C 2py 0.070411 -0.164941 0.132563 0.163550 -0.189793 0.345702 4C 3pz -0.159624 -0.055462 -0.122179 0.028724 -0.103316 -0.179909 4C 3px 0.195599 0.147950 0.486944 0.180841 0.027884 0.252021 4C 3py -0.020159 0.033935 0.114385 0.072035 -0.082212 0.095889 4C 1dz2 0.011297 -0.033736 0.008249 -0.015062 -0.040922 0.027139 4C 1dxz -0.008466 0.015645 0.007750 -0.009640 0.042328 -0.002945 4C 1dyz -0.004010 -0.018399 0.009122 0.030030 -0.003634 0.059090 4C 1dx2y2 -0.004457 0.028290 0.022105 0.026527 0.021506 0.035039 4C 1dxy -0.001184 -0.050415 -0.014623 0.006451 -0.037365 0.016834 4C 2dz2 0.002931 0.288698 0.144357 -0.111737 0.405194 -0.177683 4C 2dxz -0.028418 -0.116758 -0.367102 -0.468118 -0.418974 -0.485011 4C 2dyz 0.066718 0.036709 0.038438 -0.078365 0.048740 -0.083099 4C 2dx2y2 0.107827 -0.145241 0.057292 0.182184 -0.105736 0.168977 4C 2dxy -0.188541 0.032721 -0.373455 -0.078452 -0.370696 -0.123625 4C 1f0 -0.077978 0.074581 0.031069 0.023493 0.027681 -0.018045 4C 1f+1 0.065256 -0.066744 -0.031607 -0.038024 -0.041421 0.010092 4C 1f-1 0.017852 -0.004844 0.026838 0.025099 0.030961 0.000368 4C 1f+2 0.044141 -0.024265 -0.012920 -0.023498 0.012009 -0.022749 4C 1f-2 0.012759 -0.036865 -0.068954 -0.034992 -0.042392 -0.022618 4C 1f+3 -0.010496 -0.011167 -0.030679 0.010129 -0.010370 -0.003708 4C 1f-3 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0.022326 0.005423 -0.015877 9C 1dxz -0.048770 -0.090963 -0.050498 0.019511 0.042242 -0.010291 9C 1dyz 0.036627 0.056067 0.034006 -0.021466 -0.037627 -0.009501 9C 1dx2y2 0.056039 0.091691 0.041168 0.015918 -0.068850 0.003186 9C 1dxy -0.120666 -0.134043 -0.110277 -0.098507 0.146806 0.024953 9C 2dz2 -0.324563 -0.073440 0.116052 -0.260651 -0.026074 -0.025846 9C 2dxz 0.491105 0.505084 -0.054483 -0.174184 -0.023389 0.228089 9C 2dyz -0.113093 -0.447488 -0.192900 0.301171 0.236772 -0.170156 9C 2dx2y2 -0.213495 -0.241170 -0.356711 -0.364817 0.378966 0.218999 9C 2dxy 0.684883 0.646230 0.410778 0.403906 -0.529177 -0.010368 9C 1f0 0.118463 0.130334 0.051533 0.078903 -0.086513 -0.022202 9C 1f+1 -0.083421 -0.061042 -0.026890 -0.094567 0.064557 0.019021 9C 1f-1 -0.057216 -0.053199 -0.026777 -0.006838 0.030113 0.009593 9C 1f+2 -0.063162 -0.137656 -0.017954 0.087914 0.046983 -0.079504 9C 1f-2 0.024196 0.001627 0.015869 0.056024 -0.034548 -0.013933 9C 1f+3 0.081742 0.062458 0.021945 0.051463 -0.043469 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-0.026251 -0.028184 -0.039010 30O 1f0 -0.003746 0.002387 -0.003766 -0.006197 -0.004134 0.009160 30O 1f+1 -0.001209 -0.001143 -0.002241 0.000930 -0.001300 0.000945 30O 1f-1 -0.002201 -0.000458 -0.004309 0.000860 -0.000844 -0.000864 30O 1f+2 0.000672 0.000232 0.001937 0.001193 0.004493 -0.001071 30O 1f-2 -0.001154 -0.002664 -0.001034 0.002729 0.002827 -0.001786 30O 1f+3 0.004173 -0.001606 0.008749 -0.004951 0.007668 0.005198 30O 1f-3 0.000744 0.004772 -0.002326 0.003991 -0.001636 0.000477 31O 1s 0.001154 -0.004590 0.000349 0.003964 -0.001549 0.005282 31O 2s 0.004134 -0.013074 -0.001048 0.013262 -0.002331 0.017741 31O 3s -0.027696 0.037092 0.044076 -0.080650 -0.045425 -0.114850 31O 4s 0.003965 0.311848 -0.317057 0.130550 0.493801 0.166226 31O 5s 0.197814 -0.518300 0.481641 -0.719429 0.068894 -0.446780 31O 1pz 0.061597 -0.108531 0.052837 -0.061502 -0.104196 -0.078534 31O 1px 0.041316 -0.079754 0.039357 -0.094956 -0.080495 -0.095778 31O 1py 0.028184 -0.007406 -0.004422 0.093397 -0.030024 0.107068 31O 2pz -0.039853 0.174758 -0.130730 0.025722 0.241421 0.055520 31O 2px -0.054555 -0.035846 0.039076 0.137296 -0.087769 0.107662 31O 2py -0.024922 -0.042102 -0.008994 -0.027131 -0.034192 -0.038041 31O 3pz 0.124000 -0.252408 0.149567 -0.081930 0.049825 -0.244843 31O 3px 0.016700 0.042256 -0.156479 0.003936 -0.243602 -0.024592 31O 3py 0.099398 0.118748 -0.214080 0.239034 -0.091489 0.243289 31O 1dz2 0.002875 0.000803 -0.005996 -0.001107 0.002009 0.001930 31O 1dxz 0.001391 0.003308 -0.003689 -0.002819 0.003145 -0.005291 31O 1dyz 0.000489 -0.002912 0.001507 0.002013 -0.001288 0.001856 31O 1dx2y2 0.000224 -0.003939 0.000182 0.001993 0.002201 0.004682 31O 1dxy 0.002396 -0.001559 0.001000 0.002216 -0.002502 0.007125 31O 2dz2 0.096287 -0.085257 -0.084826 -0.015986 -0.010538 -0.017220 31O 2dxz -0.035912 0.029754 0.006907 -0.057075 -0.019968 -0.071834 31O 2dyz -0.023884 0.116886 -0.075586 0.114187 0.089177 0.071371 31O 2dx2y2 0.032131 0.104307 -0.142298 0.143005 0.175695 0.091541 31O 2dxy -0.053199 0.055633 0.050979 -0.024899 0.032268 0.049912 31O 1f0 -0.003602 -0.002601 0.003745 0.003810 -0.005976 0.009777 31O 1f+1 -0.001177 0.001041 0.002176 -0.001557 -0.001403 0.000907 31O 1f-1 -0.002268 0.000385 0.004319 -0.000835 -0.000598 -0.001369 31O 1f+2 0.000458 -0.000039 -0.001998 0.000261 0.004900 -0.001965 31O 1f-2 -0.001328 0.002769 0.001005 -0.002101 0.003610 -0.002256 31O 1f+3 0.004060 0.001827 -0.008770 0.006330 0.005730 0.006194 31O 1f-3 0.000814 -0.004707 0.002227 -0.004236 -0.000428 -0.000739 32O 1s 0.001858 -0.001461 0.000278 0.007456 -0.008422 -0.007676 32O 2s 0.005211 -0.004733 0.000918 0.024161 -0.025186 -0.024450 32O 3s -0.008261 0.024029 -0.004933 -0.133342 0.087460 0.125467 32O 4s -0.053254 -0.061851 0.009112 0.116562 0.112616 -0.129127 32O 5s -0.055821 0.301201 -0.027896 -0.000801 -0.049100 0.351917 32O 1pz -0.116497 0.008729 0.072004 -0.012477 0.028512 0.030254 32O 1px -0.013904 -0.010506 0.028411 0.136126 -0.227888 -0.147286 32O 1py -0.034428 0.016440 -0.007612 0.071274 -0.018327 0.002196 32O 2pz 0.056685 0.035243 0.053732 0.096117 -0.097186 -0.083364 32O 2px 0.016639 -0.002601 0.022303 -0.158462 0.246322 0.153906 32O 2py 0.011432 0.003129 0.003576 -0.130767 0.123538 0.059275 32O 3pz -0.156131 -0.041865 0.098568 0.000379 0.047919 0.002113 32O 3px -0.004327 0.147929 0.012265 0.182877 -0.358791 -0.075370 32O 3py -0.059522 0.005660 0.007394 0.072999 0.038759 -0.111298 32O 1dz2 0.001812 -0.000565 -0.000581 -0.000875 0.000114 -0.001555 32O 1dxz -0.001328 -0.000707 0.001066 0.001241 -0.001165 -0.001759 32O 1dyz 0.002041 -0.000374 -0.004196 -0.002250 0.000785 0.002679 32O 1dx2y2 -0.001048 0.000866 -0.000012 0.001356 -0.003137 0.000063 32O 1dxy -0.000248 -0.002402 -0.000944 0.000521 0.002542 -0.002594 32O 2dz2 -0.055366 0.029802 0.046399 -0.011749 0.101797 0.056807 32O 2dxz 0.034575 -0.018118 -0.071999 -0.057770 0.155013 0.067611 32O 2dyz -0.066095 0.007646 0.048067 0.024606 -0.046138 -0.001350 32O 2dx2y2 0.020781 0.044479 -0.040077 0.035489 -0.083910 0.015402 32O 2dxy -0.009813 -0.007091 0.020617 0.044720 -0.013004 -0.058933 32O 1f0 -0.003297 0.000354 0.000484 -0.001919 0.009085 0.000151 32O 1f+1 0.000973 -0.000016 0.001094 0.002436 -0.006677 -0.000251 32O 1f-1 -0.005558 0.003441 0.004230 0.003779 0.003691 -0.001161 32O 1f+2 0.002595 -0.000039 -0.000963 0.001929 -0.007497 -0.000850 32O 1f-2 0.000198 -0.002142 -0.006180 -0.002370 0.005684 0.000515 32O 1f+3 -0.000260 -0.000060 0.001074 0.001985 -0.005410 -0.001753 32O 1f-3 -0.000275 -0.002310 0.003889 0.003809 -0.005168 -0.006165 33O 1s 0.000411 -0.001611 0.003232 0.006418 -0.001438 -0.002398 33O 2s 0.001054 -0.006716 0.008392 0.019091 -0.001640 -0.005723 33O 3s -0.007509 0.058953 -0.009608 -0.077600 -0.051147 -0.006880 33O 4s 0.034795 -0.193933 -0.313847 -0.124518 0.501563 0.304147 33O 5s -0.032620 0.459386 0.537539 -0.618013 -0.405402 0.269871 33O 1pz 0.033808 0.025389 0.028237 -0.056147 0.006447 0.016377 33O 1px -0.012232 0.012143 0.043716 -0.014030 -0.027093 -0.045540 33O 1py -0.067274 0.038477 0.138419 0.014816 -0.141097 -0.028102 33O 2pz -0.023486 0.022287 -0.086413 -0.082761 0.046998 0.111459 33O 2px 0.018196 0.028004 0.061631 0.169908 -0.150569 -0.082795 33O 2py 0.055923 -0.056934 -0.137629 -0.052974 0.167378 0.051975 33O 3pz 0.151736 0.197724 0.277211 0.151117 -0.175550 0.182657 33O 3px -0.045218 -0.128445 -0.054173 0.033935 0.017839 -0.235623 33O 3py -0.125722 0.002333 0.256715 0.144435 -0.188307 -0.138784 33O 1dz2 0.001245 0.002517 -0.001601 0.002370 -0.004436 -0.000990 33O 1dxz 0.000542 -0.000014 -0.002864 -0.005220 0.000165 0.003917 33O 1dyz 0.000632 -0.002013 -0.001621 -0.002170 0.000481 0.004751 33O 1dx2y2 0.003708 0.004640 0.003876 0.006437 -0.001582 -0.004629 33O 1dxy 0.000894 0.001952 -0.000498 -0.001001 0.000339 0.002448 33O 2dz2 0.077564 0.170087 0.088124 -0.005006 -0.153709 -0.055428 33O 2dxz -0.036177 -0.049145 -0.029348 -0.013848 0.002763 -0.038594 33O 2dyz -0.056757 0.010964 0.138460 -0.053353 -0.094756 -0.039737 33O 2dx2y2 0.024931 -0.015169 -0.059481 0.069665 0.065016 -0.004396 33O 2dxy 0.065362 0.027024 -0.109230 -0.017192 0.064950 0.069111 33O 1f0 0.001468 0.003997 -0.002779 0.000183 -0.002099 0.001056 33O 1f+1 -0.003514 -0.010655 -0.004498 0.004271 0.007779 -0.003564 33O 1f-1 -0.004213 -0.006898 -0.001672 0.002423 0.001288 0.003887 33O 1f+2 0.002249 0.004575 -0.001795 -0.007381 0.004175 0.003981 33O 1f-2 -0.000585 -0.001148 0.000251 0.001017 -0.000985 -0.001798 33O 1f+3 -0.003939 -0.003698 -0.001735 -0.006779 0.005382 0.005292 33O 1f-3 -0.000153 -0.001767 -0.002992 0.001274 -0.000609 -0.002030 34O 1s -0.000353 -0.000947 -0.001118 0.006895 -0.000556 0.004470 34O 2s -0.001521 -0.004751 -0.001411 0.020860 -0.004553 0.012554 34O 3s 0.008609 0.058813 -0.025372 -0.090413 0.079484 -0.034099 34O 4s 0.019873 -0.304470 0.277905 -0.114666 -0.471007 -0.286070 34O 5s -0.122278 0.459409 -0.537813 -0.420142 0.471257 -0.500257 34O 1pz -0.066968 0.150379 -0.063045 0.048679 0.157055 0.053942 34O 1px 0.009226 -0.012118 0.000547 0.000851 -0.002135 -0.056180 34O 1py -0.006030 -0.061072 0.023083 0.060787 -0.021087 0.058412 34O 2pz 0.054453 -0.139867 0.079880 -0.062186 -0.164252 -0.074250 34O 2px -0.016184 -0.060750 0.075234 -0.186011 -0.125663 -0.162721 34O 2py -0.003780 0.043713 0.023321 -0.036133 -0.034844 0.008062 34O 3pz -0.128036 0.238952 -0.043379 0.151653 0.136663 0.149844 34O 3px 0.009437 0.126553 -0.198783 0.134291 0.035943 -0.337898 34O 3py -0.085786 -0.210540 0.147759 -0.146669 -0.096504 -0.011298 34O 1dz2 -0.004167 -0.000399 0.006985 -0.005208 -0.003064 -0.005032 34O 1dxz -0.001742 -0.001166 0.004343 -0.002343 -0.000366 -0.002326 34O 1dyz -0.000286 0.001562 -0.001669 0.002147 -0.000242 0.008795 34O 1dx2y2 -0.000399 0.003656 -0.000208 0.002952 -0.004045 0.009862 34O 1dxy 0.000557 0.001758 0.000564 -0.001450 -0.003237 -0.001216 34O 2dz2 -0.040604 0.001402 0.095574 -0.051688 -0.033410 -0.057505 34O 2dxz -0.092487 0.154008 -0.011854 -0.014365 0.103322 0.055897 34O 2dyz 0.030807 -0.052937 0.010708 0.040994 -0.051714 0.026964 34O 2dx2y2 -0.020950 0.000188 0.069603 0.010380 -0.105661 0.006531 34O 2dxy -0.057547 -0.112977 0.185785 0.011407 -0.168432 -0.013718 34O 1f0 0.001624 -0.000449 -0.001320 -0.001945 -0.000645 -0.000768 34O 1f+1 0.001487 -0.002648 -0.001248 0.007334 -0.000054 0.013151 34O 1f-1 0.002904 -0.001718 -0.002320 -0.000228 0.000200 0.000078 34O 1f+2 0.002593 0.005361 -0.001560 -0.002360 0.002340 0.001955 34O 1f-2 0.003356 0.004588 -0.006381 -0.001892 0.002922 0.000163 34O 1f+3 -0.000115 0.000098 -0.000453 0.004370 0.003162 0.002712 34O 1f-3 0.001812 0.008732 -0.006836 0.000203 0.008391 -0.003993 35O 1s 0.000887 -0.003549 -0.000959 0.005658 -0.000071 -0.003561 35O 2s 0.003257 -0.009698 -0.001396 0.018681 -0.002776 -0.012383 35O 3s -0.022788 0.024675 -0.026127 -0.107036 0.069263 0.085049 35O 4s -0.000095 0.223286 0.312752 0.096799 -0.473763 -0.155577 35O 5s 0.256667 -0.409959 -0.537078 -0.651341 0.028654 0.222981 35O 1pz -0.001991 0.026135 -0.059180 -0.150416 0.052128 0.049878 35O 1px -0.036967 0.011635 0.073166 0.015268 -0.083429 -0.050603 35O 1py 0.058587 -0.030943 -0.135383 -0.041369 0.138542 0.103978 35O 2pz -0.010671 -0.076190 0.033984 0.126128 -0.009876 -0.011740 35O 2px 0.057130 0.063088 0.012514 -0.112182 -0.060785 0.062882 35O 2py -0.035776 0.098892 0.174991 -0.012879 -0.238676 -0.106808 35O 3pz -0.073905 0.049636 -0.199521 -0.285267 0.073845 0.277530 35O 3px 0.011516 -0.180152 -0.175855 -0.111356 -0.334044 0.086509 35O 3py 0.156210 -0.040765 -0.309474 -0.112698 0.054262 0.191334 35O 1dz2 -0.003622 -0.003902 0.002790 -0.002811 0.002613 0.000823 35O 1dxz 0.001259 0.000365 0.002114 -0.000557 0.003802 0.000217 35O 1dyz 0.000092 0.002903 0.002597 -0.004293 -0.001681 0.004264 35O 1dx2y2 -0.001918 -0.006424 -0.002408 0.002513 0.002178 -0.001310 35O 1dxy -0.000543 -0.000978 -0.001107 0.000060 0.000810 0.000273 35O 2dz2 -0.035643 -0.097635 0.006036 -0.013733 0.100051 -0.012615 35O 2dxz -0.069692 -0.129452 -0.081368 -0.130201 0.158848 0.042021 35O 2dyz -0.004359 -0.058916 -0.084242 -0.119303 0.105860 0.084039 35O 2dx2y2 -0.074357 -0.051630 0.093717 0.037556 -0.100282 -0.047904 35O 2dxy 0.060875 -0.020801 -0.102019 -0.026085 0.045747 0.020940 35O 1f0 0.001058 0.000604 0.005940 0.003730 -0.005745 -0.003489 35O 1f+1 -0.001384 0.001378 0.003171 0.003206 0.000191 0.000150 35O 1f-1 0.003122 0.001417 0.000530 -0.001031 0.001062 0.002793 35O 1f+2 -0.004606 -0.006218 -0.003744 -0.002287 0.006545 0.001689 35O 1f-2 -0.000324 -0.000117 0.000730 0.001755 0.000753 0.000029 35O 1f+3 0.000458 0.003791 -0.000644 0.000774 -0.000473 0.001483 35O 1f-3 -0.001962 -0.004954 -0.000931 0.006591 0.003490 -0.004225 426 427 428 429 430 431 2.61159 2.64464 2.64619 2.66985 2.67160 2.68540 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000425 -0.007206 -0.003124 -0.004030 -0.003942 0.009071 0Cu 2s 0.000186 -0.003585 0.002599 -0.000398 0.000671 -0.008721 0Cu 3s -0.005475 -0.104254 -0.038209 -0.055611 -0.052681 0.109054 0Cu 4s 0.004069 0.148552 0.016708 0.064953 0.046007 -0.032346 0Cu 5s 0.018959 -0.105711 0.237057 0.102466 0.562919 -0.827121 0Cu 6s -0.067049 -0.725202 -0.062366 -0.183087 -0.398552 0.313595 0Cu 1pz -0.079402 -0.016917 0.027265 -0.022203 -0.036731 -0.050320 0Cu 1px -0.026113 0.081536 0.014146 0.018624 -0.024134 -0.011918 0Cu 1py -0.005080 0.035006 0.014123 0.021547 0.078084 -0.079019 0Cu 2pz 0.301412 0.065807 -0.106123 0.083775 0.145277 0.191647 0Cu 2px 0.099181 -0.314995 -0.055024 -0.072615 0.094430 0.046719 0Cu 2py 0.019199 -0.135280 -0.055540 -0.083538 -0.302344 0.308575 0Cu 3pz -0.452891 -0.115165 0.184739 -0.120183 -0.272661 -0.295881 0Cu 3px -0.149721 0.525299 0.096544 0.127230 -0.169152 -0.086745 0Cu 3py -0.027936 0.224946 0.101166 0.142943 0.511571 -0.544330 0Cu 1dz2 0.026228 0.033692 -0.007802 -0.012831 -0.000485 0.005927 0Cu 1dxz -0.025767 0.049107 -0.017219 0.026646 0.020526 0.021776 0Cu 1dyz -0.001604 0.009278 -0.031222 -0.020342 0.013722 -0.023379 0Cu 1dx2y2 -0.004196 -0.065165 -0.002587 -0.022646 0.015832 -0.043416 0Cu 1dxy -0.003372 -0.004191 -0.012740 -0.014567 -0.036298 0.027245 0Cu 2dz2 -0.010183 -0.008228 -0.000598 -0.005495 -0.000174 0.005705 0Cu 2dxz 0.010660 -0.018289 0.009790 -0.008081 -0.015010 0.004864 0Cu 2dyz 0.011433 0.006951 0.039432 -0.017421 -0.010796 0.023553 0Cu 2dx2y2 0.001951 0.020962 0.011805 0.011448 -0.013485 0.007309 0Cu 2dxy 0.009320 0.000865 0.016511 -0.005741 0.032040 -0.027080 0Cu 3dz2 -0.093647 -0.152852 0.033147 0.119227 0.005052 -0.071117 0Cu 3dxz 0.087454 -0.189931 0.039757 -0.128929 -0.056608 -0.181783 0Cu 3dyz -0.070386 -0.103184 -0.060445 0.251786 -0.027945 -0.011370 0Cu 3dx2y2 0.017007 0.273550 -0.072331 0.077130 0.022690 0.228071 0Cu 3dxy -0.047760 0.014234 -0.031770 0.135731 0.045264 -0.015950 0Cu 4pz 0.421776 0.251343 -0.384906 0.045667 0.554798 0.674529 0Cu 4px 0.143617 -0.871546 -0.237994 -0.281526 0.240847 0.340770 0Cu 4py 0.026810 -0.353799 -0.154506 -0.365970 -1.154189 1.134357 0Cu 4dz2 0.071975 -0.209582 0.117583 -0.193618 0.341546 -0.010111 0Cu 4dxz 0.027826 -0.283879 -0.026020 -0.293865 0.106499 -0.588494 0Cu 4dyz 0.190696 0.135206 -0.348295 -1.316450 0.519436 0.176382 0Cu 4dx2y2 0.017470 0.300648 -0.273300 -0.321357 -0.546992 0.467087 0Cu 4dxy 0.063341 0.035389 -0.027201 -0.441694 -0.350294 -0.058486 0Cu 1f0 -0.000103 0.003238 0.000877 -0.001234 0.003570 -0.004850 0Cu 1f+1 -0.001123 -0.001885 -0.003032 -0.001775 -0.000690 -0.000612 0Cu 1f-1 0.004751 0.000441 0.004237 -0.000085 -0.002301 -0.004134 0Cu 1f+2 -0.001101 -0.003904 0.000952 -0.000422 0.008480 -0.001953 0Cu 1f-2 0.000782 -0.002194 -0.000823 0.003307 0.001662 -0.007233 0Cu 1f+3 0.000985 -0.003089 -0.000804 -0.001856 -0.002374 0.004852 0Cu 1f-3 -0.000288 -0.002509 0.002499 -0.002565 0.000001 -0.001543 1Cu 1s -0.000801 0.007934 -0.003550 0.001688 -0.005601 0.009093 1Cu 2s 0.000477 0.003268 0.002495 0.000683 0.000485 -0.008342 1Cu 3s -0.010107 0.113643 -0.044196 0.024129 -0.075594 0.109992 1Cu 4s 0.006517 -0.156002 0.024155 -0.035625 0.074126 -0.036395 1Cu 5s 0.025476 0.071340 0.224767 0.181909 0.531529 -0.811183 1Cu 6s 0.066162 0.744811 -0.080750 -0.031890 -0.409054 0.301798 1Cu 1pz -0.088352 -0.015502 -0.022596 -0.003099 0.041309 0.048184 1Cu 1px -0.029370 0.080762 -0.013856 0.027858 0.013534 0.010432 1Cu 1py -0.004656 0.039796 -0.012265 -0.020931 -0.074634 0.077776 1Cu 2pz 0.336653 0.060573 0.088482 0.008578 -0.161724 -0.183941 1Cu 2px 0.112007 -0.312191 0.054007 -0.108912 -0.053176 -0.041071 1Cu 2py 0.018073 -0.154148 0.048568 0.081146 0.289623 -0.304168 1Cu 3pz -0.516738 -0.108450 -0.158704 0.017695 0.287844 0.287182 1Cu 3px -0.173291 0.521759 -0.095612 0.193565 0.097098 0.078149 1Cu 3py -0.030204 0.259401 -0.091315 -0.137322 -0.495087 0.539464 1Cu 1dz2 -0.025546 -0.033774 -0.005801 0.010832 -0.010193 0.004187 1Cu 1dxz 0.022495 -0.049880 -0.019260 -0.012881 0.032831 0.026648 1Cu 1dyz 0.000837 -0.010421 -0.032122 0.026339 0.003291 -0.024381 1Cu 1dx2y2 0.003933 0.063912 -0.003747 0.030029 0.007338 -0.044876 1Cu 1dxy 0.003087 0.006706 -0.014036 -0.007421 -0.043766 0.033653 1Cu 2dz2 0.009803 0.009323 -0.000670 0.004681 -0.000597 0.007508 1Cu 2dxz -0.010547 0.020074 0.011452 -0.000933 -0.020304 -0.000066 1Cu 2dyz -0.009681 -0.004375 0.043089 0.007926 -0.019723 0.026729 1Cu 2dx2y2 -0.000247 -0.021484 0.012774 -0.018343 -0.008671 0.010044 1Cu 2dxy -0.007942 -0.002422 0.018941 0.022549 0.029813 -0.031957 1Cu 3dz2 0.093307 0.150005 0.024803 -0.104031 0.072826 -0.071317 1Cu 3dxz -0.068692 0.186974 0.043151 0.089419 -0.106335 -0.186726 1Cu 3dyz 0.069636 0.098756 -0.067975 -0.243666 0.105863 -0.021688 1Cu 3dx2y2 -0.025814 -0.268525 -0.069400 -0.064207 0.043550 0.226262 1Cu 3dxy 0.040825 -0.020449 -0.035854 -0.095447 0.113670 -0.026791 1Cu 4pz 0.603489 0.229647 0.360525 -0.203986 -0.497920 -0.674284 1Cu 4px 0.224805 -0.882565 0.238569 -0.363798 -0.092655 -0.335383 1Cu 4py 0.013565 -0.440378 0.147006 0.274008 1.164146 -1.128027 1Cu 4dz2 -0.093216 0.196881 0.116825 0.326563 0.201986 0.001364 1Cu 4dxz 0.019724 0.263203 -0.032583 0.313321 -0.061707 -0.562281 1Cu 4dyz -0.252371 -0.141603 -0.357280 1.415472 -0.216115 0.217251 1Cu 4dx2y2 -0.046186 -0.261513 -0.262068 0.019197 -0.618231 0.449854 1Cu 4dxy -0.088831 -0.025703 -0.032683 0.227872 -0.509408 -0.071949 1Cu 1f0 -0.000237 0.003558 -0.001024 -0.003063 -0.002663 0.005044 1Cu 1f+1 -0.001204 -0.001787 0.003122 -0.001225 0.001203 0.000663 1Cu 1f-1 0.003734 0.000625 -0.004668 0.000885 0.002315 0.004428 1Cu 1f+2 -0.000729 -0.003498 -0.001002 -0.004742 -0.007640 0.002140 1Cu 1f-2 0.000291 -0.001781 0.000742 0.002074 -0.003283 0.007606 1Cu 1f+3 0.000985 -0.003282 0.000766 -0.000360 0.003037 -0.004974 1Cu 1f-3 -0.000496 -0.002392 -0.002438 -0.002515 0.001157 0.001506 2C 1s -0.002987 0.000104 -0.000627 0.000181 -0.001411 -0.004454 2C 2s -0.010750 0.001012 -0.003495 0.000703 -0.005340 -0.014750 2C 3s -0.177616 0.053680 -0.343461 0.160518 -0.036226 -0.373790 2C 4s 1.398257 -0.317738 2.050383 -0.815971 0.393417 2.384135 2C 5s 0.542070 -0.104632 1.098231 1.168398 0.156135 -1.738083 2C 1pz 0.003106 -0.004728 -0.106383 0.042106 0.014219 -0.081406 2C 1px 0.062317 0.028598 0.025122 0.044995 -0.021601 -0.073017 2C 1py -0.172217 0.046205 -0.078259 0.032082 -0.025170 -0.069719 2C 2pz 1.001108 -0.344223 0.950003 -0.179022 -0.003084 0.495599 2C 2px 0.729770 0.516168 0.170407 0.111722 0.314829 -0.469091 2C 2py -0.354501 0.099081 0.122468 0.040123 0.031309 0.128586 2C 3pz 0.148615 -0.035966 0.377098 0.277454 0.090849 -0.289922 2C 3px -0.001917 0.001932 0.015464 -0.073122 0.117006 0.077835 2C 3py 0.236779 -0.016402 0.312139 0.130981 0.035960 -0.193755 2C 1dz2 0.037467 -0.003192 0.055951 -0.040725 -0.016821 0.067528 2C 1dxz 0.057002 0.002126 0.027446 -0.008635 0.058817 0.052156 2C 1dyz -0.018231 -0.030098 0.049994 -0.052067 0.032209 0.175615 2C 1dx2y2 -0.063196 -0.017523 -0.059865 0.021879 -0.017063 -0.029435 2C 1dxy -0.016246 0.043741 -0.020612 0.028127 0.036254 -0.043382 2C 2dz2 -0.236630 0.027834 0.087845 0.070550 -0.083763 -0.046530 2C 2dxz -0.317578 -0.037003 -0.180526 -0.053047 0.087940 0.114761 2C 2dyz 0.593045 0.025407 0.256234 0.077893 0.126358 -0.190885 2C 2dx2y2 -0.170966 0.174483 -0.021637 0.007673 0.154627 -0.113902 2C 2dxy 0.033716 -0.214335 0.082253 -0.257832 -0.231064 0.390062 2C 1f0 -0.029525 0.054183 -0.028921 0.010720 -0.044251 -0.013880 2C 1f+1 0.048852 -0.026023 -0.003885 0.008211 0.041922 -0.006176 2C 1f-1 -0.002487 -0.032378 0.037447 -0.039297 0.028395 0.112306 2C 1f+2 -0.172532 0.003415 -0.096099 0.012266 -0.016598 -0.039703 2C 1f-2 -0.026732 0.015163 0.030510 0.012605 0.013866 0.021911 2C 1f+3 -0.030964 0.027830 -0.020606 0.036888 -0.031439 -0.053109 2C 1f-3 0.152545 -0.019744 0.084053 -0.013110 0.015958 0.038497 3C 1s -0.001807 0.000703 0.000523 -0.000426 -0.000134 -0.000660 3C 2s -0.006986 0.002048 0.003287 -0.001141 -0.000954 -0.002025 3C 3s -0.089400 -0.096739 0.484514 0.055991 -0.013410 -0.065572 3C 4s 0.810717 0.432943 -2.730166 -0.241093 0.076358 0.236586 3C 5s -0.195355 -0.212282 -0.413129 0.978023 -0.350662 -1.445035 3C 1pz -0.088651 -0.047034 0.093710 0.018335 0.027928 -0.020229 3C 1px -0.032743 0.026301 0.053085 -0.039611 -0.083418 0.084513 3C 1py -0.021095 0.026447 -0.135330 -0.019867 -0.026119 0.034616 3C 2pz -0.132582 -0.187069 -0.236860 -0.037052 -0.090982 0.011634 3C 2px -0.010762 0.423659 -0.236250 -0.064103 -0.124434 -0.225308 3C 2py -0.616881 -0.141142 1.010127 -0.145173 -0.056731 0.332469 3C 3pz 0.040397 0.024339 -0.181135 0.121074 0.014613 -0.231058 3C 3px 0.001369 -0.058346 -0.088886 0.227810 0.048766 -0.172484 3C 3py 0.062189 0.013137 0.247025 -0.170520 0.065381 0.310040 3C 1dz2 -0.002470 -0.018870 -0.015713 0.008931 0.026055 0.004428 3C 1dxz 0.016929 0.051058 -0.073819 -0.029854 -0.003118 0.012979 3C 1dyz 0.003209 -0.001353 0.081583 0.036548 0.016539 -0.083134 3C 1dx2y2 -0.037314 0.000486 0.097885 0.005468 -0.013797 -0.060435 3C 1dxy -0.014625 -0.005930 0.043027 0.006607 -0.056464 0.034349 3C 2dz2 0.168181 0.174102 0.106661 -0.105764 -0.117140 -0.090584 3C 2dxz 0.104804 -0.191841 -0.032663 0.116313 0.120068 0.009626 3C 2dyz -0.272252 -0.125930 0.248070 -0.044695 0.023543 0.097870 3C 2dx2y2 0.122806 -0.072879 -0.049729 0.123042 0.219898 0.030508 3C 2dxy -0.098288 0.023697 0.066237 -0.150747 -0.171402 0.324311 3C 1f0 0.018947 -0.022250 0.025615 0.030933 0.023906 -0.054379 3C 1f+1 0.079119 0.038599 -0.104645 -0.019655 -0.002524 0.016634 3C 1f-1 -0.056349 0.018905 0.050996 -0.017418 -0.030459 0.017762 3C 1f+2 0.002700 0.009102 0.073458 -0.004830 -0.015617 -0.038372 3C 1f-2 -0.083519 -0.046124 0.080436 0.016795 0.002125 0.001957 3C 1f+3 0.038133 -0.028128 -0.031493 0.015894 0.043235 -0.062732 3C 1f-3 -0.012316 0.003765 -0.006905 0.003222 0.005734 -0.029349 4C 1s 0.014084 -0.004750 -0.000573 0.002399 0.003924 -0.003612 4C 2s 0.042723 -0.014175 -0.007033 0.011082 0.011367 -0.022144 4C 3s -0.301363 0.197918 0.412444 -0.118062 -0.082782 0.517238 4C 4s 0.093384 -0.753779 -1.913212 0.000927 0.080194 -1.836443 4C 5s -0.216231 -0.145473 -0.464059 -0.647723 -0.295978 0.423014 4C 1pz -0.163106 0.055750 -0.020878 0.010735 -0.038647 -0.023560 4C 1px -0.036759 -0.044296 -0.030969 -0.013649 -0.028866 0.042594 4C 1py -0.088780 0.016798 -0.035278 -0.012842 -0.020512 0.001986 4C 2pz 1.054766 -0.384832 0.492212 -0.315578 0.333595 0.462458 4C 2px 0.190557 -0.024474 0.090935 0.022777 -0.313008 -0.170027 4C 2py 0.509145 -0.219610 0.362879 -0.148920 0.010520 0.215862 4C 3pz 0.489242 -0.138141 1.318755 0.290124 0.299329 -0.529872 4C 3px 0.028875 0.164906 0.303780 0.487291 -0.679233 -0.109521 4C 3py 0.294915 -0.133019 0.832093 0.398258 0.037184 -0.274993 4C 1dz2 0.036829 0.005407 0.119697 -0.055730 -0.031201 0.119967 4C 1dxz -0.022483 -0.034619 0.033696 -0.029136 0.070104 0.052002 4C 1dyz 0.099117 -0.022763 0.067902 -0.003307 0.091554 0.092549 4C 1dx2y2 0.044746 -0.015159 0.059355 0.010343 0.053649 -0.042143 4C 1dxy 0.062836 -0.033273 0.057577 -0.019141 -0.061062 0.069478 4C 2dz2 -0.445553 -0.014846 -0.315505 0.088944 0.004487 -0.234272 4C 2dxz -0.271601 0.295368 -0.304459 -0.079821 -0.121011 -0.102170 4C 2dyz -0.226885 0.018832 -0.420592 0.021861 -0.237120 -0.295052 4C 2dx2y2 0.207359 -0.037600 0.083911 -0.060842 -0.155070 0.054780 4C 2dxy 0.046163 0.061367 -0.236922 0.055774 0.377832 -0.323148 4C 1f0 -0.024222 0.018744 0.003692 -0.012662 -0.026272 -0.032175 4C 1f+1 0.024917 -0.011310 0.037577 0.026888 0.004551 -0.004517 4C 1f-1 -0.020948 -0.000095 -0.022450 0.051087 -0.042026 -0.079133 4C 1f+2 -0.061102 -0.007102 -0.021694 -0.000291 -0.026505 0.010717 4C 1f-2 -0.008666 0.040793 -0.048955 0.026854 0.033556 -0.047797 4C 1f+3 -0.001396 -0.033075 -0.019235 0.000649 0.049137 -0.002930 4C 1f-3 0.049053 -0.039512 0.015501 -0.000752 0.018357 0.050952 5C 1s 0.006618 0.001702 0.002302 0.001853 0.003192 -0.002889 5C 2s 0.020089 0.004036 0.016807 0.006964 0.009433 -0.013445 5C 3s -0.205175 -0.020176 -0.628721 -0.001910 -0.106817 0.160352 5C 4s 0.400549 0.086996 2.642479 -0.335346 0.395653 -0.231088 5C 5s 0.299493 0.143769 0.150987 -0.397631 -0.004860 0.875698 5C 1pz -0.053944 0.007880 0.029744 0.003140 -0.042333 0.027728 5C 1px -0.037748 -0.060701 -0.010334 0.000648 0.048180 0.005693 5C 1py 0.094384 0.011963 -0.030369 0.006792 0.028719 -0.038357 5C 2pz 0.345921 0.095280 -0.363804 -0.007588 0.111594 -0.127066 5C 2px 0.333439 0.161376 -0.301550 -0.282933 0.077157 -0.025604 5C 2py -0.701720 -0.224985 0.571754 0.058130 -0.104828 0.208229 5C 3pz 0.009122 -0.116539 -0.546871 0.349515 -0.272208 -0.482155 5C 3px 0.030083 0.261779 -0.606768 -0.296958 -0.032139 0.044861 5C 3py 0.161997 -0.012610 1.016543 -0.623432 0.295900 0.767167 5C 1dz2 -0.044286 0.000372 0.146230 -0.006352 -0.026333 -0.020087 5C 1dxz -0.013544 -0.004308 -0.027559 -0.037068 -0.009806 0.088371 5C 1dyz -0.066430 -0.036721 0.101348 0.007217 -0.006209 -0.009058 5C 1dx2y2 -0.016572 -0.026683 0.119662 0.012403 -0.025551 -0.045886 5C 1dxy -0.027622 0.036320 0.031305 0.014385 -0.013333 0.024628 5C 2dz2 0.035582 -0.014196 -0.327905 -0.029619 -0.044732 0.320422 5C 2dxz -0.132649 0.016571 0.194914 0.067768 0.147480 -0.272744 5C 2dyz 0.046666 0.068424 -0.483838 0.099722 0.082065 -0.143493 5C 2dx2y2 0.409867 0.085959 -0.307009 0.048619 0.126422 -0.381725 5C 2dxy 0.169425 -0.060088 -0.182652 -0.060652 -0.158826 -0.082798 5C 1f0 0.017841 0.055472 -0.062326 -0.010258 -0.025934 0.048304 5C 1f+1 0.005669 -0.008818 -0.021063 0.013198 0.029349 -0.002808 5C 1f-1 -0.031332 -0.000188 0.027816 0.028116 0.024364 -0.028599 5C 1f+2 0.024017 -0.013214 -0.037467 -0.026011 0.033791 -0.035015 5C 1f-2 -0.012549 -0.023422 0.004349 -0.042574 -0.012985 0.046372 5C 1f+3 0.009151 -0.002328 -0.005312 -0.009940 0.018489 -0.040180 5C 1f-3 -0.010881 0.013408 0.035357 -0.030344 0.010517 -0.011222 6C 1s -0.006358 -0.002054 0.002417 -0.000239 0.002907 -0.002727 6C 2s -0.018775 -0.005051 0.017024 -0.001368 0.010431 -0.013665 6C 3s 0.171565 0.025086 -0.635645 -0.071470 -0.101513 0.177956 6C 4s -0.295339 -0.080556 2.680089 0.577289 0.217575 -0.284062 6C 5s -0.356042 -0.114522 0.183946 0.366731 -0.280225 0.894037 6C 1pz -0.053512 0.002522 -0.028263 0.021391 0.025478 -0.025237 6C 1px -0.027799 -0.058737 0.011793 -0.026286 -0.052992 -0.000668 6C 1py 0.089964 0.017830 0.027620 -0.003642 -0.012046 0.035767 6C 2pz 0.344159 0.127965 0.342612 -0.033363 0.009243 0.093503 6C 2px 0.299897 0.159060 0.300938 -0.258415 0.157024 -0.011527 6C 2py -0.677975 -0.269732 -0.537814 0.047180 -0.119460 -0.154109 6C 3pz 0.028351 -0.103244 0.556728 0.425782 0.097230 0.471283 6C 3px 0.124858 0.244428 0.608287 -0.246718 0.173372 -0.048410 6C 3py 0.103664 -0.033095 -1.037389 -0.653875 0.019938 -0.763313 6C 1dz2 0.049999 0.003832 0.144904 -0.001766 -0.014564 -0.023459 6C 1dxz 0.009493 0.006802 -0.028010 0.024534 -0.028813 0.089075 6C 1dyz 0.067753 0.039342 0.099203 -0.000859 0.016992 -0.018704 6C 1dx2y2 0.022147 0.029075 0.116593 -0.017592 -0.003127 -0.052447 6C 1dxy 0.027255 -0.033164 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-0.636458 -0.183285 32O 3px -0.064477 -0.634163 -0.258626 0.427966 0.286914 -0.064080 32O 3py 0.071193 0.330378 0.175770 -0.396731 -0.723216 -0.238414 32O 1dz2 0.001071 -0.008187 0.010359 -0.014085 0.012199 0.008838 32O 1dxz -0.005074 -0.011954 -0.017678 0.018413 -0.002183 0.003752 32O 1dyz -0.002320 0.000391 0.015282 -0.015863 0.013305 0.004221 32O 1dx2y2 -0.001093 0.000706 -0.005488 0.009014 -0.000071 -0.004671 32O 1dxy -0.000089 0.011509 0.007859 -0.009964 -0.007261 0.000327 32O 2dz2 0.099863 0.222625 -0.124579 0.187346 -0.361087 -0.172282 32O 2dxz -0.047517 0.298433 0.217355 -0.258364 -0.030797 0.017312 32O 2dyz -0.032966 -0.088793 -0.401332 0.518785 -0.226674 -0.120382 32O 2dx2y2 -0.019331 -0.036572 0.119990 -0.116200 0.109316 -0.035399 32O 2dxy -0.030655 -0.128492 -0.189004 0.223779 -0.011839 0.092529 32O 1f0 0.003078 0.024548 0.003697 -0.006414 -0.031364 -0.013123 32O 1f+1 -0.004140 -0.016264 -0.008295 0.010466 0.017383 0.007771 32O 1f-1 0.003466 0.026415 -0.016355 0.020668 -0.053012 -0.025402 32O 1f+2 -0.001724 -0.013791 0.003117 0.000131 0.023116 0.007679 32O 1f-2 0.006569 0.027950 0.042705 -0.056551 -0.003040 -0.003980 32O 1f+3 -0.002100 -0.002831 -0.004555 0.007041 0.004500 -0.002307 32O 1f-3 -0.004054 -0.013604 -0.021379 0.025723 -0.002043 0.006597 33O 1s -0.004155 -0.001851 0.000909 -0.002708 0.002620 0.001299 33O 2s -0.013477 -0.007466 0.002867 -0.008021 0.009244 0.003504 33O 3s 0.078676 0.083885 -0.015372 0.038186 -0.062331 -0.009375 33O 4s -0.028260 -0.405104 -0.102792 0.048445 0.116144 -0.073434 33O 5s 0.475834 0.045051 0.137255 -0.231248 -0.722491 0.229678 33O 1pz 0.048681 -0.000877 0.000260 -0.009391 -0.131236 0.112471 33O 1px -0.003151 -0.010032 -0.002533 -0.044805 -0.116570 0.046454 33O 1py 0.056944 0.084629 -0.033964 -0.023890 0.054065 0.010099 33O 2pz 0.062212 -0.072128 -0.051047 0.018339 0.190987 -0.168263 33O 2px -0.037246 0.103080 0.005423 0.039730 0.197204 -0.083806 33O 2py -0.025184 -0.117724 0.046465 0.001411 -0.147071 0.024539 33O 3pz 0.157596 -0.291701 0.044178 -0.379783 -0.329360 0.422058 33O 3px -0.263563 0.293746 -0.032496 0.494290 0.047479 -0.044517 33O 3py 0.066332 -0.031836 0.039200 -0.088181 -0.155378 0.149023 33O 1dz2 0.002958 0.006615 -0.001895 0.000596 0.007233 0.002705 33O 1dxz 0.008415 -0.004036 -0.002388 0.003487 0.003724 0.001512 33O 1dyz 0.007047 0.001198 -0.006208 -0.002374 -0.002658 0.013781 33O 1dx2y2 -0.004854 -0.000552 0.006325 -0.002700 0.000887 -0.006905 33O 1dxy 0.004475 -0.003966 -0.000283 -0.000918 0.003367 -0.001215 33O 2dz2 0.022463 0.130247 0.008848 0.027599 0.084571 0.008107 33O 2dxz 0.031666 -0.065036 -0.003804 0.033957 0.062719 -0.034286 33O 2dyz 0.073952 0.076087 0.049146 -0.065871 -0.125069 0.134055 33O 2dx2y2 -0.066476 -0.021412 0.075799 -0.023918 0.071849 -0.035299 33O 2dxy 0.023517 -0.073433 -0.000109 0.014305 0.128015 -0.042892 33O 1f0 0.003368 0.002200 -0.006702 0.000293 0.007268 -0.011289 33O 1f+1 -0.006885 0.000706 0.003617 0.002392 -0.002264 0.009251 33O 1f-1 0.002428 0.003760 -0.004169 -0.003589 0.001016 0.007456 33O 1f+2 0.003187 -0.006934 0.005943 0.002406 0.003483 -0.005710 33O 1f-2 -0.001739 -0.003413 -0.001622 0.005656 0.007574 0.007474 33O 1f+3 0.008902 -0.006947 0.001319 -0.000370 -0.005768 0.005679 33O 1f-3 -0.003285 -0.001727 -0.007955 0.000565 0.009583 -0.001276 34O 1s -0.002878 0.004699 -0.000755 -0.000832 -0.001759 0.000614 34O 2s -0.009179 0.015960 -0.003082 -0.002147 -0.005790 0.003256 34O 3s 0.046975 -0.117228 0.032107 0.005863 0.042310 -0.042209 34O 4s 0.018853 0.321957 -0.020086 0.065252 -0.228371 0.229404 34O 5s 0.380978 -0.192604 -0.314113 -0.203991 0.659565 0.270135 34O 1pz 0.052767 0.014844 0.040081 -0.026412 -0.009359 -0.015539 34O 1px 0.015490 -0.003576 -0.025984 -0.004029 -0.014792 0.060287 34O 1py -0.018911 0.053277 -0.008072 0.005961 -0.003490 0.064698 34O 2pz -0.044905 -0.017249 -0.025602 0.023940 0.047697 -0.031875 34O 2px 0.071152 0.051925 -0.035620 -0.019609 0.015422 0.055582 34O 2py -0.031897 -0.083429 0.019777 -0.004940 -0.032671 -0.154284 34O 3pz -0.019530 0.007615 0.044068 0.151377 -0.203277 -0.196054 34O 3px 0.339316 0.297920 -0.059985 -0.585224 -0.100225 -0.041293 34O 3py -0.191075 -0.035039 -0.086783 0.113500 0.413563 0.205870 34O 1dz2 0.002919 0.000214 0.003891 0.002291 0.000067 -0.001179 34O 1dxz 0.002672 -0.004471 0.002297 -0.003635 -0.005320 0.002729 34O 1dyz -0.007192 -0.001054 -0.001491 0.005984 0.005093 -0.005479 34O 1dx2y2 -0.002222 -0.000759 0.003636 -0.002396 0.001337 -0.012958 34O 1dxy -0.001665 0.004348 -0.000862 0.006989 0.007222 -0.006621 34O 2dz2 0.038156 0.044414 0.101944 0.050814 -0.030527 -0.056876 34O 2dxz 0.019287 -0.058001 0.050782 0.025467 0.065273 -0.107124 34O 2dyz -0.059775 -0.007409 0.046836 0.044644 -0.079618 0.024794 34O 2dx2y2 0.033672 -0.030095 0.047701 -0.093355 -0.064480 -0.118618 34O 2dxy -0.046238 0.114960 0.025843 0.027540 -0.048971 -0.070050 34O 1f0 -0.002278 0.001678 -0.000179 0.006141 0.001108 0.003806 34O 1f+1 -0.005544 -0.005171 0.003715 -0.000667 -0.004460 0.002813 34O 1f-1 -0.001347 -0.000047 -0.001334 -0.000128 0.002214 0.002648 34O 1f+2 -0.000839 -0.000776 0.006508 0.000902 0.010001 -0.015757 34O 1f-2 -0.001692 0.000937 -0.005880 0.008130 0.003548 -0.002369 34O 1f+3 0.000989 -0.005686 0.008778 -0.004088 -0.004232 0.000021 34O 1f-3 0.005175 -0.004333 0.004723 -0.003482 0.005226 -0.003684 35O 1s -0.004008 0.004508 0.003922 -0.002053 -0.000904 0.000220 35O 2s -0.011852 0.016274 0.012855 -0.007401 -0.004438 0.000879 35O 3s 0.047412 -0.136597 -0.088677 0.059401 0.044148 -0.004065 35O 4s 0.171075 0.460613 0.171165 -0.186143 -0.160528 -0.155530 35O 5s 0.190269 -0.909504 -0.239096 0.077466 0.425967 1.634910 35O 1pz 0.088408 -0.030195 -0.007642 0.043941 0.084664 -0.047397 35O 1px 0.039923 -0.007450 0.068127 -0.049394 -0.022731 0.064961 35O 1py 0.015649 -0.043616 -0.088670 0.040770 -0.014109 -0.017531 35O 2pz -0.048448 0.005682 -0.041741 -0.070808 -0.160535 0.101097 35O 2px 0.077830 0.037218 -0.040991 0.000592 -0.012433 0.028173 35O 2py 0.052007 0.047529 0.119822 -0.036289 0.073172 0.053445 35O 3pz 0.139837 0.024925 0.105391 0.139548 0.298766 -0.612454 35O 3px 0.121724 -0.291749 0.211570 0.254469 0.309628 0.411769 35O 3py 0.118774 0.050721 0.118760 0.115850 0.297967 -0.188042 35O 1dz2 0.008742 -0.001420 -0.001172 -0.001606 -0.010699 0.004888 35O 1dxz -0.000764 -0.004144 0.000975 -0.001166 -0.006385 -0.002989 35O 1dyz 0.005360 -0.006055 0.002357 0.004075 0.002044 -0.004478 35O 1dx2y2 -0.005136 0.002726 0.004300 -0.002930 0.000913 0.002396 35O 1dxy -0.005507 -0.003010 0.006475 0.001114 0.006200 -0.003973 35O 2dz2 0.015477 0.039356 -0.026724 0.023848 -0.158206 0.145661 35O 2dxz -0.002843 -0.094384 -0.077652 0.023734 -0.068295 0.039215 35O 2dyz 0.003989 -0.087499 -0.022794 0.122139 0.035915 0.118637 35O 2dx2y2 -0.007225 -0.037867 0.125279 -0.093436 -0.078515 0.033154 35O 2dxy -0.088438 -0.093026 0.046294 0.066033 0.150233 0.024431 35O 1f0 -0.002482 0.005921 0.007730 0.004698 0.000586 0.008126 35O 1f+1 0.001215 -0.002852 -0.003718 -0.004673 -0.003075 -0.011694 35O 1f-1 0.003141 -0.003911 0.003404 0.001310 -0.002420 -0.008484 35O 1f+2 0.001612 0.000908 -0.002485 -0.006234 -0.008520 0.007157 35O 1f-2 0.000073 -0.006186 -0.004017 -0.005511 -0.006172 -0.009453 35O 1f+3 -0.002186 -0.004653 -0.000345 0.006732 0.008510 -0.010087 35O 1f-3 -0.012286 -0.002264 -0.003224 0.000551 -0.000328 -0.004454 432 433 434 435 436 437 2.70015 2.70636 2.70925 2.71802 2.72308 2.73009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000266 0.002004 -0.001050 -0.000984 0.002308 -0.000998 0Cu 2s 0.002123 0.001663 0.002863 -0.000893 -0.004038 0.000393 0Cu 3s 0.007225 0.030057 -0.009473 -0.014870 0.024709 -0.013016 0Cu 4s -0.026604 -0.053345 -0.014856 0.028451 0.013683 0.005561 0Cu 5s -0.036437 -0.055567 0.065201 0.036378 -0.265166 0.043173 0Cu 6s 0.103620 -0.132317 0.092903 0.159316 0.090626 -0.228984 0Cu 1pz -0.059909 0.014758 -0.062289 -0.013131 0.017666 0.055763 0Cu 1px -0.024712 -0.026019 -0.021544 0.007115 0.021608 0.015269 0Cu 1py -0.003089 -0.034749 0.015573 0.033410 0.016900 0.037994 0Cu 2pz 0.232961 -0.057319 0.243127 0.050256 -0.068686 -0.214327 0Cu 2px 0.094932 0.101298 0.082257 -0.028162 -0.081719 -0.059338 0Cu 2py 0.014801 0.132437 -0.056654 -0.127412 -0.067037 -0.146001 0Cu 3pz -0.401343 0.097453 -0.428070 -0.078011 0.118530 0.344920 0Cu 3px -0.152690 -0.177405 -0.127557 0.054596 0.119993 0.100430 0Cu 3py -0.048790 -0.201404 0.064549 0.195545 0.126499 0.233952 0Cu 1dz2 -0.008610 0.025989 -0.037602 0.069503 -0.020940 0.004380 0Cu 1dxz 0.017206 0.007997 0.003899 0.034720 0.010675 -0.025160 0Cu 1dyz 0.035519 -0.001486 -0.069815 0.027325 -0.049153 -0.008109 0Cu 1dx2y2 0.016846 0.056949 -0.006194 0.033183 -0.019324 0.011047 0Cu 1dxy 0.035922 0.014957 -0.012408 0.011115 -0.021315 -0.035203 0Cu 2dz2 0.005842 -0.021804 -0.007079 -0.035887 -0.018333 -0.014687 0Cu 2dxz -0.010890 -0.010794 -0.006872 -0.032875 0.001838 0.029069 0Cu 2dyz -0.018240 0.024159 -0.021198 0.031575 -0.057225 -0.015091 0Cu 2dx2y2 0.000671 -0.036844 0.002147 -0.025128 -0.005225 -0.014717 0Cu 2dxy -0.024754 0.000100 -0.021745 0.008348 -0.027400 0.027928 0Cu 3dz2 0.052963 -0.025712 0.265007 -0.201115 0.272087 0.060951 0Cu 3dxz -0.048625 0.008644 0.022745 -0.003676 -0.083239 -0.012806 0Cu 3dyz -0.044748 -0.156961 0.534302 -0.370555 0.747797 0.162863 0Cu 3dx2y2 -0.117753 -0.116603 -0.003873 -0.056568 0.160018 0.030204 0Cu 3dxy -0.042293 -0.092280 0.201051 -0.113229 0.334054 0.070010 0Cu 4pz 0.864912 -0.160649 0.973693 0.081018 -0.323297 -0.580053 0Cu 4px 0.348672 0.481572 0.276297 -0.224319 -0.182170 -0.146167 0Cu 4py 0.007957 0.142328 -0.221845 -0.234974 -0.229427 -0.311767 0Cu 4dz2 -0.184777 0.110072 0.384202 -0.182717 -0.320523 0.006212 0Cu 4dxz -0.235364 0.213138 -0.203525 -0.018723 0.058582 -0.028646 0Cu 4dyz -1.415657 -0.537029 1.105100 -0.756686 -0.883331 -0.547176 0Cu 4dx2y2 -0.200705 -0.496616 0.257121 0.352032 -0.171029 -0.411505 0Cu 4dxy -0.245134 -0.809949 0.770330 0.158680 -0.108202 -0.599339 0Cu 1f0 -0.002922 -0.000747 0.000027 -0.000348 -0.000584 -0.000013 0Cu 1f+1 -0.002092 0.000390 -0.000380 -0.001546 0.001769 0.000667 0Cu 1f-1 -0.009038 0.000847 -0.007079 -0.000030 0.000036 -0.002066 0Cu 1f+2 0.003055 0.002371 0.001059 -0.000719 -0.000050 -0.000102 0Cu 1f-2 0.000859 -0.000786 -0.003788 -0.002411 0.008963 0.001383 0Cu 1f+3 -0.002028 0.002590 -0.001023 -0.001475 -0.001554 -0.000850 0Cu 1f-3 -0.002779 0.000441 -0.000457 0.001478 -0.001955 -0.000918 1Cu 1s 0.000071 -0.001930 -0.000374 0.000562 0.002126 0.000511 1Cu 2s 0.001891 -0.001223 0.003402 0.000555 -0.003796 -0.000276 1Cu 3s 0.004176 -0.028310 0.000619 0.008535 0.022627 0.006564 1Cu 4s -0.020776 0.047925 -0.033762 -0.019006 0.013533 -0.000290 1Cu 5s -0.030814 0.016340 0.048149 -0.003838 -0.253368 0.019276 1Cu 6s 0.111232 0.175310 0.002564 -0.188652 0.072182 0.187614 1Cu 1pz 0.062788 0.030219 0.055531 -0.021027 -0.022771 0.039610 1Cu 1px 0.021533 -0.019641 0.031865 0.003604 -0.022101 0.010650 1Cu 1py -0.002208 -0.034856 -0.002003 0.030287 -0.025040 0.037476 1Cu 2pz -0.244575 -0.117846 -0.217115 0.081278 0.088483 -0.151732 1Cu 2px -0.082703 0.076731 -0.122631 -0.014655 0.083777 -0.041469 1Cu 2py 0.005502 0.132293 0.005281 -0.114993 0.098253 -0.143550 1Cu 3pz 0.424183 0.205525 0.385041 -0.134085 -0.151652 0.238528 1Cu 3px 0.132280 -0.137133 0.199680 0.032798 -0.124533 0.070404 1Cu 3py 0.016956 -0.196203 0.010788 0.171576 -0.175703 0.225579 1Cu 1dz2 -0.012366 -0.038784 -0.040406 -0.069335 -0.009326 -0.005921 1Cu 1dxz 0.021791 -0.007248 0.007292 -0.034144 0.009406 0.023465 1Cu 1dyz 0.037891 -0.026550 -0.069723 -0.026343 -0.047425 -0.003938 1Cu 1dx2y2 0.012783 -0.060440 0.013034 -0.034672 -0.009886 -0.011987 1Cu 1dxy 0.035536 -0.020328 -0.011094 -0.015290 -0.025286 0.025022 1Cu 2dz2 0.008830 0.020657 -0.003207 0.034420 -0.024666 0.006976 1Cu 2dxz -0.014787 0.008800 -0.011626 0.034247 0.002009 -0.026430 1Cu 2dyz -0.025059 -0.024565 -0.011416 -0.037829 -0.046519 0.001735 1Cu 2dx2y2 0.001733 0.037668 -0.010500 0.024608 -0.011285 0.012211 1Cu 2dxy -0.027297 -0.005908 -0.017346 -0.006861 -0.017889 -0.028134 1Cu 3dz2 0.055428 0.109205 0.269765 0.226230 0.243318 0.006196 1Cu 3dxz -0.053759 0.000347 0.023746 -0.011315 -0.074433 0.003554 1Cu 3dyz -0.028698 0.329332 0.491667 0.443848 0.683490 0.021844 1Cu 3dx2y2 -0.103919 0.127428 -0.040159 0.078877 0.141729 -0.000149 1Cu 3dxy -0.030532 0.159812 0.175624 0.146302 0.309358 0.004061 1Cu 4pz -0.915659 -0.421091 -0.893983 0.214730 0.386480 -0.374088 1Cu 4px -0.301263 0.375810 -0.472717 -0.165311 0.192563 -0.066523 1Cu 4py 0.030254 0.181135 0.170092 -0.216981 0.294511 -0.333128 1Cu 4dz2 -0.178075 0.035021 0.415924 0.064368 -0.315652 -0.105631 1Cu 4dxz -0.244192 -0.266699 -0.101967 0.049274 0.056150 0.072761 1Cu 4dyz -1.279224 1.047251 0.987193 0.410425 -1.023226 0.257833 1Cu 4dx2y2 -0.134653 0.574876 0.032200 -0.440449 -0.194862 0.345759 1Cu 4dxy -0.143778 1.072128 0.409467 -0.341368 -0.181950 0.420181 1Cu 1f0 0.002778 -0.000994 0.000302 -0.000018 0.000579 0.000366 1Cu 1f+1 0.002172 0.000284 0.000075 -0.001974 -0.001731 0.000134 1Cu 1f-1 0.009596 0.002440 0.006913 -0.000511 0.000184 -0.002806 1Cu 1f+2 -0.002935 0.002036 -0.001909 -0.000267 -0.000117 0.000704 1Cu 1f-2 -0.000633 0.000544 0.003638 -0.004476 -0.008719 -0.000966 1Cu 1f+3 0.002456 0.002589 0.000007 -0.001371 0.001741 -0.000736 1Cu 1f-3 0.002753 0.000155 0.000496 0.002246 0.001810 -0.000093 2C 1s 0.006188 0.000588 0.000581 0.001002 0.003459 -0.013400 2C 2s 0.020857 0.002106 0.002100 0.003137 0.010804 -0.046891 2C 3s 0.279583 0.069498 -0.178009 0.009623 -0.000924 0.144701 2C 4s -2.291506 -0.290159 1.421782 -0.145792 0.033193 0.500074 2C 5s 0.619135 1.716154 1.358199 -0.748403 1.861533 -1.889462 2C 1pz 0.096872 0.011584 -0.027967 0.022691 0.008843 0.083616 2C 1px -0.073592 -0.048922 -0.056126 -0.024732 0.034153 0.027623 2C 1py 0.053449 -0.004078 -0.099009 0.003680 -0.009481 0.057780 2C 2pz -0.661993 0.163847 1.360022 -0.370381 0.428173 -1.688133 2C 2px -0.286987 0.650880 0.536607 0.564213 0.113120 -0.345288 2C 2py -0.239867 0.353375 0.463293 0.033255 0.126716 -1.122649 2C 3pz 0.003843 0.280453 0.288508 -0.208695 0.409294 -0.304504 2C 3px 0.056445 0.183397 0.062676 0.035483 -0.001707 -0.086359 2C 3py 0.018881 0.256211 0.255221 -0.054147 0.285238 -0.247638 2C 1dz2 -0.094059 -0.009665 -0.058919 0.037826 -0.021505 0.159424 2C 1dxz 0.006145 -0.033120 0.048929 -0.040607 -0.018461 0.080974 2C 1dyz -0.077251 -0.089508 -0.055421 -0.025089 -0.056149 0.250159 2C 1dx2y2 0.076836 0.018001 0.013297 -0.053121 0.010940 -0.094192 2C 1dxy -0.011313 0.037495 -0.012542 0.045956 -0.003089 0.031812 2C 2dz2 -0.128112 -0.018104 0.108745 -0.159726 0.118949 -0.500870 2C 2dxz 0.180935 0.245154 0.168600 0.129946 -0.021922 -0.263391 2C 2dyz -0.142982 0.250308 0.540462 0.027432 0.175222 -0.820791 2C 2dx2y2 0.010640 0.048276 -0.097086 0.136086 -0.084997 0.271320 2C 2dxy 0.085312 0.001889 0.122994 -0.116234 -0.081764 -0.143910 2C 1f0 -0.018885 0.041699 -0.088404 0.054756 -0.031433 -0.007778 2C 1f+1 0.038175 -0.045960 0.043526 -0.030405 0.016955 -0.009550 2C 1f-1 -0.049925 -0.006153 -0.007935 -0.012543 -0.037913 0.061751 2C 1f+2 0.109236 -0.008063 -0.074927 -0.015700 -0.034506 -0.050010 2C 1f-2 -0.044392 -0.051429 -0.020406 -0.025239 -0.016910 0.054930 2C 1f+3 0.007588 -0.008654 -0.023899 -0.000410 0.025112 -0.029860 2C 1f-3 -0.080652 -0.005121 0.062012 -0.003776 0.019093 0.056908 3C 1s -0.004027 -0.000985 0.004017 0.005675 -0.014268 0.001944 3C 2s -0.013561 -0.003426 0.013172 0.019430 -0.047977 0.007861 3C 3s -0.213514 0.002168 0.259578 -0.000846 0.018789 -0.034801 3C 4s 1.775697 -0.050880 -2.229360 -0.489877 0.788767 -0.040759 3C 5s 0.084679 -1.056632 -0.113270 1.683864 -4.195551 -0.444068 3C 1pz -0.071518 0.026571 0.061142 -0.026476 0.047965 0.002877 3C 1px -0.039880 0.012003 0.041216 0.042336 -0.000419 -0.014759 3C 1py 0.059455 0.010337 -0.056615 0.033489 -0.016799 0.015694 3C 2pz 0.359999 0.021991 -0.207928 0.706131 -0.774016 0.089253 3C 2px -0.391376 -0.793724 -0.557205 -0.300332 -0.371225 0.081552 3C 2py -0.973569 0.338037 1.064615 -0.742762 1.645605 -0.343377 3C 3pz 0.014765 -0.137831 -0.135636 0.284231 -0.516932 -0.020140 3C 3px 0.117117 -0.069644 -0.005485 -0.047810 -0.329497 0.009380 3C 3py -0.035234 0.251839 0.107782 -0.338417 0.814572 0.131880 3C 1dz2 0.047595 0.031128 0.028381 0.019624 -0.044019 0.021476 3C 1dxz -0.015707 -0.033144 -0.056553 -0.114056 0.103466 -0.008948 3C 1dyz -0.034288 -0.026393 0.002445 0.109290 -0.208488 0.062281 3C 1dx2y2 -0.073755 -0.049796 0.016352 0.080898 -0.143503 0.027655 3C 1dxy -0.022774 -0.082344 0.055123 0.017971 -0.183027 0.003891 3C 2dz2 -0.253237 -0.171826 -0.184009 -0.068222 0.140663 -0.039699 3C 2dxz 0.325007 0.065173 0.174396 0.221349 -0.394460 -0.001865 3C 2dyz -0.218988 0.138817 0.310274 -0.373832 0.658627 -0.179531 3C 2dx2y2 0.108491 0.182482 0.200493 -0.320393 0.439460 -0.020506 3C 2dxy -0.012124 0.256766 0.217605 0.062793 0.359197 -0.109568 3C 1f0 0.012618 0.003734 -0.012070 0.005205 -0.044674 0.020748 3C 1f+1 0.081359 -0.022282 -0.062170 -0.061397 0.017601 -0.022310 3C 1f-1 -0.068115 0.017634 0.044471 0.046803 0.047048 0.008902 3C 1f+2 -0.049089 -0.001702 0.005216 0.066554 -0.103137 0.022209 3C 1f-2 -0.038912 0.025916 0.087772 0.018070 -0.000540 0.012537 3C 1f+3 0.028670 0.051854 -0.080161 0.033756 0.075948 0.009544 3C 1f-3 -0.012084 0.017168 -0.046390 0.038302 0.050568 -0.000920 4C 1s 0.002284 -0.000624 -0.005358 -0.000140 -0.000901 0.001733 4C 2s 0.014952 0.000024 -0.016056 -0.000086 0.001787 -0.000063 4C 3s -0.389962 0.099143 0.151580 -0.168841 -0.320735 -0.304384 4C 4s 1.565776 -0.880097 -0.723625 0.992718 1.356920 2.028469 4C 5s 0.626304 -0.876742 -0.280487 0.688688 1.558908 1.124129 4C 1pz 0.038900 -0.009180 -0.097967 -0.008371 -0.065949 0.107104 4C 1px 0.009720 -0.010301 0.003819 0.001075 -0.026895 -0.004979 4C 1py 0.021351 0.003499 -0.056073 -0.004209 -0.043671 0.048618 4C 2pz -0.643843 -0.147131 1.168390 0.102779 0.666390 -1.154091 4C 2px -0.007570 0.489152 0.201618 0.031262 0.130360 0.032173 4C 2py -0.356189 0.070142 0.746404 0.074297 0.422531 -0.588908 4C 3pz 0.301226 0.655126 1.145487 -0.252357 2.287179 -0.013999 4C 3px -0.037288 0.185853 0.059393 0.111995 0.458610 0.133314 4C 3py 0.089390 0.480448 0.701576 -0.177185 1.565119 0.144503 4C 1dz2 -0.112727 -0.007306 0.047812 0.012829 0.007919 0.107229 4C 1dxz -0.037408 -0.003459 0.032241 -0.029290 0.015978 0.053318 4C 1dyz -0.079021 -0.071962 -0.026604 -0.041651 -0.029417 0.123697 4C 1dx2y2 -0.009985 -0.008445 0.045882 -0.090217 -0.011007 -0.022376 4C 1dxy -0.038109 0.086203 -0.039713 0.076344 -0.025505 0.015672 4C 2dz2 0.412635 -0.387852 -0.764099 -0.141738 -0.198602 0.119322 4C 2dxz 0.423147 0.390539 -0.414176 0.290815 -0.426394 0.040625 4C 2dyz 0.467781 -0.131038 -0.571295 0.125919 -0.012945 0.280549 4C 2dx2y2 -0.320197 0.130539 0.579281 0.097000 0.443330 -0.003099 4C 2dxy 0.298165 0.286189 0.445308 0.256916 0.192251 0.095133 4C 1f0 0.008697 0.057373 -0.033753 0.024163 -0.033372 -0.062895 4C 1f+1 0.004567 0.016174 -0.005139 -0.063475 -0.041798 -0.051676 4C 1f-1 0.059362 0.026170 -0.010368 -0.031980 0.018137 -0.175826 4C 1f+2 0.024862 -0.023000 0.012646 -0.002550 0.033343 0.072691 4C 1f-2 0.069858 0.019699 0.026194 0.030786 0.001205 -0.080732 4C 1f+3 0.030185 0.068899 0.035411 -0.025329 -0.006368 -0.011465 4C 1f-3 -0.007085 -0.019797 -0.028515 -0.021070 -0.048180 -0.006478 5C 1s -0.004131 -0.004254 0.005030 0.001264 0.002610 -0.002927 5C 2s -0.017879 -0.014943 0.019937 0.006936 -0.003318 -0.008682 5C 3s 0.374502 0.088210 -0.255968 0.117019 0.197286 0.150582 5C 4s -1.505076 0.313756 1.001211 -1.177698 -0.224853 -0.671836 5C 5s -0.750729 0.592681 0.016427 -1.064367 -0.708999 -0.130338 5C 1pz -0.010968 0.043729 0.034215 -0.021860 0.079173 0.022399 5C 1px -0.010473 0.026210 0.068126 0.002871 0.019332 -0.029134 5C 1py 0.027614 -0.053668 -0.078137 0.036638 -0.142922 0.022172 5C 2pz 0.336758 -0.165530 -0.584556 0.213311 -0.731722 0.026968 5C 2px 0.108629 -0.236473 -0.500053 -0.228151 -0.467540 0.069840 5C 2py -0.586152 0.285207 1.036528 -0.296207 1.334676 -0.193754 5C 3pz 0.027160 -0.149755 -0.464042 0.135340 -1.739903 -0.375044 5C 3px 0.058216 -0.644936 0.071469 0.238048 -1.362458 -0.578067 5C 3py 0.031248 0.332786 0.687349 -0.374494 3.007759 0.376740 5C 1dz2 -0.090734 0.033624 0.014736 0.105749 -0.022151 0.025731 5C 1dxz 0.043485 -0.019883 0.080916 -0.133688 -0.012900 -0.028071 5C 1dyz -0.027593 0.005841 0.012675 0.015214 -0.125799 0.047112 5C 1dx2y2 -0.044752 -0.025230 0.104556 0.051235 -0.065746 0.002315 5C 1dxy -0.013726 -0.051320 0.097676 -0.007976 -0.104554 -0.000913 5C 2dz2 0.253340 0.077645 0.267483 0.163552 0.094859 -0.053955 5C 2dxz -0.588296 -0.027911 0.148755 -0.165514 0.590723 0.097605 5C 2dyz 0.278879 -0.203752 -0.420528 -0.047481 0.059336 0.083337 5C 2dx2y2 0.403619 -0.397459 -0.973191 -0.235269 -0.498542 -0.004242 5C 2dxy 0.428433 0.165603 -0.596955 0.509175 -0.245585 0.029565 5C 1f0 0.025516 0.005789 -0.012270 -0.032754 0.114099 -0.016308 5C 1f+1 0.011210 -0.016868 0.023511 -0.010902 0.044959 0.013983 5C 1f-1 -0.046108 -0.008407 -0.008331 0.014704 0.012740 0.036633 5C 1f+2 0.025702 0.032103 -0.068526 -0.070503 0.128544 -0.051680 5C 1f-2 0.032300 0.066477 -0.005330 -0.016923 0.025849 -0.004418 5C 1f+3 -0.018590 0.016385 0.021115 0.110417 -0.030743 0.013855 5C 1f-3 -0.020803 0.020215 -0.038353 -0.028805 0.006522 0.028310 6C 1s -0.003519 0.006068 0.003041 -0.001544 0.002056 0.003332 6C 2s -0.015172 0.021872 0.013448 -0.010124 -0.004344 0.008141 6C 3s 0.345488 -0.205129 -0.216203 -0.016923 0.225716 -0.071784 6C 4s -1.464024 0.232614 1.090162 0.799287 -0.419076 0.369042 6C 5s -0.845825 -0.411292 0.185342 0.763856 -0.785045 -0.280744 6C 1pz 0.012434 0.025944 -0.051538 -0.025856 -0.078823 0.009408 6C 1px 0.010556 0.002609 -0.071449 0.006676 -0.015854 -0.029774 6C 1py -0.027473 -0.018297 0.097487 0.044158 0.131859 0.045453 6C 2pz -0.313186 0.085808 0.651428 0.220540 0.683784 0.150269 6C 2px -0.117427 -0.051738 0.502343 -0.232572 0.471750 0.136047 6C 2py 0.548595 -0.152309 -1.127526 -0.319376 -1.231949 -0.419308 6C 3pz -0.036206 0.020430 0.502087 0.387164 1.739439 0.070860 6C 3px -0.146267 -0.613232 0.170526 0.449309 1.417559 -0.258961 6C 3py -0.001354 0.050397 -0.799955 -0.795120 -2.959207 -0.340696 6C 1dz2 -0.087781 -0.016878 0.017254 -0.107505 -0.002252 -0.020723 6C 1dxz 0.043853 0.053267 0.081622 0.117530 -0.034715 -0.002168 6C 1dyz -0.022082 -0.009520 0.024163 -0.036039 -0.112308 -0.058606 6C 1dx2y2 -0.033053 0.060424 0.095723 -0.070113 -0.058962 -0.011352 6C 1dxy -0.002963 0.080052 0.086098 -0.019586 -0.106680 -0.023006 6C 2dz2 0.242153 -0.009468 0.250941 -0.164866 0.104141 0.068796 6C 2dxz -0.561750 0.125354 0.178163 0.226527 0.563396 0.072259 6C 2dyz 0.271474 0.026245 -0.454446 0.144298 0.053953 -0.041481 6C 2dx2y2 0.393361 0.011420 -1.038560 0.288707 -0.522644 -0.098149 6C 2dxy 0.377649 -0.408919 -0.599365 -0.448935 -0.163626 -0.049122 6C 1f0 -0.019094 0.005020 0.017533 -0.048054 -0.104486 -0.028594 6C 1f+1 -0.010223 -0.022945 -0.010375 -0.017873 -0.042633 0.006813 6C 1f-1 0.043908 -0.006341 0.009202 0.009986 -0.017812 0.025683 6C 1f+2 -0.018116 0.051189 0.053038 -0.093436 -0.110432 -0.068730 6C 1f-2 -0.023701 0.063854 -0.011441 -0.016627 -0.027148 0.002311 6C 1f+3 0.014618 0.013749 -0.024683 0.110625 0.012958 0.005875 6C 1f-3 0.026577 0.027176 0.033610 -0.029155 -0.010479 0.034852 7C 1s 0.001772 -0.001660 -0.005496 0.001228 -0.000761 -0.001444 7C 2s 0.013889 -0.007935 -0.014726 0.005170 0.000836 0.003008 7C 3s -0.396993 0.012997 0.175345 0.056800 -0.348400 0.213471 7C 4s 1.636106 0.384952 -1.048623 -0.582624 1.609314 -1.750363 7C 5s 0.668968 0.696820 -0.659287 -0.374983 1.760845 -0.816552 7C 1pz -0.043912 0.027987 0.093840 0.000708 0.056079 0.134587 7C 1px -0.007479 -0.012795 0.002104 0.008199 0.026833 0.009302 7C 1py -0.024793 0.022490 0.047035 0.003060 0.039958 0.067957 7C 2pz 0.660700 -0.584962 -1.006383 0.072103 -0.566925 -1.417852 7C 2px 0.069256 0.385864 -0.345400 0.046392 -0.160900 -0.022575 7C 2py 0.393335 -0.216461 -0.684032 0.066019 -0.386923 -0.749657 7C 3pz -0.252562 0.329141 -1.355683 -0.623335 -2.183913 -0.780957 7C 3px 0.088596 0.151283 -0.115785 0.030618 -0.494559 -0.057064 7C 3py -0.020919 0.262725 -0.838518 -0.438533 -1.525496 -0.401883 7C 1dz2 -0.118203 0.047196 0.023606 -0.024804 0.031557 -0.120250 7C 1dxz -0.040519 0.023709 0.030290 0.027322 0.023264 -0.063538 7C 1dyz -0.087644 0.061699 -0.060711 0.031103 -0.013645 -0.135825 7C 1dx2y2 -0.009076 0.032568 0.052350 0.091392 -0.024484 0.008857 7C 1dxy -0.050988 -0.089708 -0.028135 -0.077702 -0.007841 -0.008493 7C 2dz2 0.464284 0.058461 -0.784339 0.212787 -0.236491 -0.157719 7C 2dxz 0.404067 -0.556332 -0.282689 -0.324765 -0.385996 -0.165069 7C 2dyz 0.500001 -0.117441 -0.559628 -0.042094 0.000953 -0.276201 7C 2dx2y2 -0.340640 0.092766 0.560504 -0.089469 0.460241 0.154150 7C 2dxy 0.278059 -0.153226 0.482198 -0.274010 0.239019 -0.125184 7C 1f0 -0.006679 0.071356 0.009000 0.025327 0.040130 -0.067258 7C 1f+1 -0.001205 0.018500 -0.005902 -0.055670 0.056336 -0.040547 7C 1f-1 -0.065595 0.035895 -0.019855 -0.047748 0.015970 -0.198762 7C 1f+2 -0.026913 -0.023420 -0.007262 0.001307 -0.040713 0.078069 7C 1f-2 -0.076407 0.019598 -0.038172 0.028493 0.007790 -0.078798 7C 1f+3 -0.022364 0.056446 -0.060797 -0.022280 0.008343 -0.009655 7C 1f-3 0.009383 -0.012474 0.032761 -0.019712 0.047371 0.004778 8C 1s -0.003445 0.002183 0.003705 -0.007772 -0.012954 -0.003877 8C 2s -0.011567 0.007246 0.012184 -0.026446 -0.043316 -0.014140 8C 3s -0.189910 0.097284 0.263210 -0.043296 0.014733 0.037592 8C 4s 1.582983 -0.783834 -2.254406 0.920050 0.697113 0.111437 8C 5s 0.279408 0.812693 -0.444080 -2.208050 -4.003789 -0.286398 8C 1pz 0.068442 -0.001019 -0.075374 -0.021571 -0.044973 -0.005551 8C 1px 0.036653 -0.006272 -0.036502 0.049990 -0.002374 -0.018362 8C 1py -0.054557 0.034383 0.053562 0.022898 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0.003767 0.003107 -0.003879 0.003331 0.002055 0.000917 34O 2s 0.012924 0.009020 -0.011140 0.007704 0.006395 0.003151 34O 3s -0.084683 -0.028666 0.023225 0.028049 -0.037740 -0.027792 34O 4s 0.091522 -0.236789 0.246566 -0.490753 -0.087252 0.094015 34O 5s -0.186780 0.862157 1.490757 0.081937 2.474136 0.222765 34O 1pz -0.037708 0.139516 0.080530 0.162688 -0.049464 0.061038 34O 1px 0.050598 0.010823 0.016528 0.016017 0.022742 0.015294 34O 1py 0.135974 0.093629 0.133282 0.113549 -0.131488 0.074338 34O 2pz -0.005946 -0.195287 -0.154946 -0.179146 0.122037 -0.088015 34O 2px -0.086540 -0.055485 0.261673 -0.255521 0.164370 0.034996 34O 2py -0.159519 -0.162274 -0.347474 -0.146918 0.126868 -0.109355 34O 3pz -0.346140 -0.050103 -0.166360 0.164583 -0.360766 0.102792 34O 3px 0.383428 -0.350009 -0.264128 -0.233111 0.778708 -0.024967 34O 3py 0.370202 0.390959 0.467898 0.256094 0.224650 0.173388 34O 1dz2 -0.004623 -0.002440 -0.002141 -0.000908 0.001238 -0.001477 34O 1dxz -0.006851 -0.000249 -0.002878 0.001722 0.006600 -0.001481 34O 1dyz 0.005483 0.002289 0.000845 -0.006612 -0.009656 -0.000183 34O 1dx2y2 0.000720 0.003199 -0.006484 -0.001406 0.000877 -0.002284 34O 1dxy 0.002497 -0.006151 -0.004229 -0.006906 -0.002963 -0.003049 34O 2dz2 -0.069119 -0.052198 -0.046635 -0.019737 -0.056715 -0.014603 34O 2dxz -0.205109 0.068506 0.008099 0.166903 0.175003 0.018726 34O 2dyz 0.032076 -0.027751 -0.018949 -0.164584 -0.222867 -0.011013 34O 2dx2y2 -0.000480 -0.018692 -0.134237 -0.132682 0.011574 -0.009711 34O 2dxy 0.136667 -0.118152 -0.203914 -0.089630 -0.186806 0.002241 34O 1f0 0.003179 0.002047 0.007553 -0.000402 -0.004974 -0.001702 34O 1f+1 0.001300 0.006488 -0.008284 0.010234 -0.006936 -0.003237 34O 1f-1 0.006783 0.000190 0.008803 -0.008911 -0.004549 0.001108 34O 1f+2 0.000603 -0.004507 -0.008217 -0.012456 -0.001908 -0.001666 34O 1f-2 0.007565 -0.004225 -0.001486 0.004083 0.000885 0.001007 34O 1f+3 -0.004861 0.006625 0.002187 0.001108 -0.009708 -0.002321 34O 1f-3 -0.001193 0.013472 0.012525 -0.005113 -0.004532 -0.003530 35O 1s -0.003876 -0.001888 0.000006 -0.002313 0.002677 -0.004561 35O 2s -0.012788 -0.003848 -0.001102 -0.005687 0.008073 -0.013958 35O 3s 0.081501 -0.005524 0.047291 -0.022775 -0.016643 0.056206 35O 4s -0.137728 0.190628 -0.356988 0.461435 -0.029716 0.010784 35O 5s 0.610343 -0.365383 -1.472580 -0.461528 -2.186909 0.053802 35O 1pz 0.103496 0.125905 -0.018665 0.041143 -0.010618 0.035644 35O 1px -0.034724 0.139706 -0.009553 0.053434 0.035187 -0.098988 35O 1py 0.004678 -0.206652 -0.038580 -0.131997 -0.044318 0.027769 35O 2pz -0.078663 -0.231092 -0.059614 -0.085806 -0.064609 -0.036667 35O 2px 0.055871 -0.147213 -0.302001 0.088719 -0.289054 0.199514 35O 2py 0.027578 0.289174 -0.080018 0.247074 -0.068082 -0.027960 35O 3pz 0.007445 0.188446 0.094834 0.310651 0.399987 0.004690 35O 3px -0.480080 0.273143 -0.045214 0.286634 -0.611521 -0.124746 35O 3py -0.089497 -0.042743 0.109967 0.107311 -0.005452 -0.032891 35O 1dz2 -0.003659 0.000373 -0.006771 0.000172 -0.000908 -0.004523 35O 1dxz -0.002694 -0.001613 -0.006671 -0.003842 -0.001783 -0.002088 35O 1dyz -0.006101 -0.003738 -0.015023 -0.003915 -0.001121 -0.008237 35O 1dx2y2 0.000141 -0.009114 0.005461 0.002548 -0.001677 0.004652 35O 1dxy -0.002501 -0.002647 -0.002087 0.000219 -0.000923 -0.001955 35O 2dz2 -0.008705 -0.060731 -0.043683 -0.070308 -0.046103 -0.050053 35O 2dxz 0.117216 -0.017018 -0.192778 -0.075359 -0.098377 0.007365 35O 2dyz 0.056668 -0.096856 -0.153109 -0.131357 -0.161704 -0.063873 35O 2dx2y2 -0.135371 0.041112 -0.002874 0.121083 0.000474 0.041318 35O 2dxy 0.027544 -0.032187 -0.054915 -0.057270 -0.092410 -0.014602 35O 1f0 -0.009775 0.005269 -0.001805 0.008356 0.004765 -0.009980 35O 1f+1 0.005136 -0.000175 0.003334 0.001654 0.004220 0.005871 35O 1f-1 -0.004381 -0.004868 -0.013165 -0.009213 0.001612 -0.000181 35O 1f+2 0.006216 -0.000828 0.010699 0.000312 -0.003184 0.004132 35O 1f-2 0.003760 -0.002959 -0.007376 -0.001742 -0.006874 0.012401 35O 1f+3 0.000307 0.004069 0.012147 0.007901 -0.001363 0.000395 35O 1f-3 -0.002404 0.001130 0.002892 -0.011382 0.013291 -0.003437 438 439 440 441 442 443 2.73087 2.73246 2.76481 2.77549 2.78155 2.80178 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.001791 0.001505 0.004623 0.004296 0.003083 -0.002529 0Cu 2s 0.002534 -0.000852 -0.001331 -0.005495 -0.002421 0.000136 0Cu 3s -0.020227 0.019058 0.060561 0.049453 0.038051 -0.034229 0Cu 4s -0.007630 -0.014367 -0.072423 0.005369 -0.013341 0.038980 0Cu 5s 0.238208 -0.170203 0.775010 -0.551985 -0.341454 -0.233597 0Cu 6s -0.244699 -0.078718 -0.213443 -0.049627 0.039398 -0.175983 0Cu 1pz -0.004790 -0.046953 -0.021373 0.006925 0.004243 -0.064043 0Cu 1px -0.022778 -0.019170 0.047493 0.010859 0.010305 -0.028337 0Cu 1py -0.025204 0.058814 0.007963 -0.002434 0.014912 0.023590 0Cu 2pz 0.014977 0.182106 0.083481 -0.026357 -0.016790 0.246492 0Cu 2px 0.085862 0.074636 -0.186884 -0.041261 -0.039526 0.109649 0Cu 2py 0.097147 -0.226176 -0.031580 0.009794 -0.057909 -0.091755 0Cu 3pz 0.006615 -0.307193 -0.144382 0.041394 0.031486 -0.391908 0Cu 3px -0.124432 -0.128984 0.337161 0.061369 0.062483 -0.179393 0Cu 3py -0.160291 0.366263 0.058599 -0.020629 0.098993 0.156815 0Cu 1dz2 -0.028412 -0.028493 -0.003165 0.014435 0.001377 -0.025766 0Cu 1dxz -0.007320 0.004103 -0.013991 0.016230 0.009256 0.043263 0Cu 1dyz -0.031349 0.025101 0.002958 0.021423 -0.037022 0.006939 0Cu 1dx2y2 0.003928 0.015417 0.024795 -0.033232 -0.005197 0.012656 0Cu 1dxy -0.034195 -0.015162 -0.013350 0.008552 -0.013841 -0.015955 0Cu 2dz2 -0.002347 0.034177 0.017977 0.008705 -0.023185 0.020134 0Cu 2dxz 0.008070 -0.009206 0.028304 -0.007202 0.000761 -0.048756 0Cu 2dyz -0.044134 -0.003477 0.000786 0.020909 -0.040594 -0.017692 0Cu 2dx2y2 -0.012145 -0.013291 -0.049089 0.014285 -0.006871 -0.009136 0Cu 2dxy 0.011351 0.021076 -0.000803 0.000132 -0.021045 0.007597 0Cu 3dz2 0.223931 -0.052973 -0.073568 -0.184095 0.177627 0.039217 0Cu 3dxz -0.027403 0.030973 -0.056091 -0.068078 -0.060644 0.011941 0Cu 3dyz 0.536072 -0.195427 -0.017195 -0.314735 0.569154 0.048720 0Cu 3dx2y2 0.074708 -0.039213 0.108621 0.131723 0.092252 -0.029783 0Cu 3dxy 0.178285 -0.039985 0.079552 -0.076096 0.260006 0.076936 0Cu 4pz -0.035328 0.417404 0.246491 -0.204834 -0.106157 0.352642 0Cu 4px 0.169784 0.300301 -0.721840 -0.099340 -0.055998 0.261802 0Cu 4py 0.410852 -0.738420 -0.087418 0.118236 -0.239854 -0.328731 0Cu 4dz2 -0.128593 0.320042 -0.030547 -0.220296 0.019485 0.083636 0Cu 4dxz 0.068210 0.104134 0.029657 -0.232462 0.044378 0.235885 0Cu 4dyz -0.333803 1.012054 -0.033875 0.227218 -0.421178 0.348704 0Cu 4dx2y2 -0.196829 -0.200932 0.066095 0.220775 0.226862 -0.159080 0Cu 4dxy -0.879970 0.169822 0.081122 0.134530 0.234188 0.100394 0Cu 1f0 -0.004248 0.000988 0.003148 0.000519 -0.001664 -0.002186 0Cu 1f+1 0.001556 -0.001283 -0.002303 -0.001184 0.002174 0.000938 0Cu 1f-1 0.000555 -0.001749 -0.001285 0.000025 -0.001080 0.000556 0Cu 1f+2 -0.005593 0.003011 -0.003334 0.001796 -0.001675 -0.003243 0Cu 1f-2 0.002853 -0.002327 -0.001869 -0.003344 0.005827 -0.001310 0Cu 1f+3 0.002904 -0.000476 -0.004591 0.000933 -0.000777 0.002319 0Cu 1f-3 -0.003719 0.002084 -0.003145 0.001394 -0.002140 0.000411 1Cu 1s -0.002461 0.001371 -0.005206 0.003733 0.002734 0.002950 1Cu 2s 0.001836 -0.001759 0.002243 -0.005021 -0.002146 -0.000125 1Cu 3s -0.030479 0.015814 -0.067019 0.042627 0.033769 0.039994 1Cu 4s 0.015057 0.005767 0.068626 0.013070 -0.009560 -0.045066 1Cu 5s 0.264094 -0.160833 -0.656807 -0.694928 -0.392288 0.186828 1Cu 6s -0.028548 0.269383 0.222157 0.010496 0.057508 0.214804 1Cu 1pz -0.041661 -0.009673 -0.017200 -0.011808 -0.006326 -0.061723 1Cu 1px -0.011545 -0.021884 0.049837 0.000513 -0.006018 -0.025646 1Cu 1py 0.051861 -0.001661 0.008039 0.006825 -0.014653 0.028336 1Cu 2pz 0.162539 0.034345 0.067367 0.045557 0.025018 0.237741 1Cu 2px 0.046124 0.082803 -0.195875 -0.003457 0.022667 0.099412 1Cu 2py -0.200227 0.006478 -0.031894 -0.027004 0.056912 -0.110959 1Cu 3pz -0.282036 -0.029238 -0.117364 -0.075377 -0.046423 -0.378670 1Cu 3px -0.089522 -0.122659 0.351072 0.019034 -0.032177 -0.163540 1Cu 3py 0.331043 -0.012640 0.059072 0.050846 -0.097111 0.196055 1Cu 1dz2 0.019774 0.029985 -0.000897 0.017881 0.000475 0.024858 1Cu 1dxz -0.008145 0.008944 0.011010 0.020262 0.009339 -0.041836 1Cu 1dyz -0.038798 0.017539 -0.006078 0.023133 -0.041029 -0.009723 1Cu 1dx2y2 -0.011971 -0.008236 -0.017673 -0.039361 -0.007282 -0.015151 1Cu 1dxy 0.000463 0.037913 0.012549 0.014340 -0.015725 0.020523 1Cu 2dz2 -0.036569 -0.008517 -0.016439 0.002540 -0.024004 -0.021114 1Cu 2dxz 0.013665 -0.008108 -0.026670 -0.014362 -0.001347 0.048524 1Cu 2dyz -0.008883 0.035872 -0.001132 0.019832 -0.036894 0.015655 1Cu 2dx2y2 0.007288 0.015942 0.045292 0.026706 -0.002309 0.010431 1Cu 2dxy -0.014306 -0.022878 0.000977 -0.001873 -0.017741 -0.013859 1Cu 3dz2 0.132709 -0.162291 0.096574 -0.174258 0.189448 -0.028376 1Cu 3dxz -0.037754 0.013689 0.067051 -0.057813 -0.050641 -0.016171 1Cu 3dyz 0.383109 -0.384259 0.045427 -0.325286 0.580771 -0.015778 1Cu 3dx2y2 0.061235 -0.062199 -0.134547 0.104645 0.082158 0.039064 1Cu 3dxy 0.105058 -0.132808 -0.075194 -0.101912 0.256074 -0.071603 1Cu 4pz 0.375948 -0.015990 0.166085 0.255860 0.132691 0.366578 1Cu 4px 0.246784 0.189311 -0.748351 -0.069089 -0.007390 0.237924 1Cu 4py -0.727800 0.146624 -0.072308 -0.164308 0.230815 -0.440013 1Cu 4dz2 -0.310491 0.040970 0.081561 -0.230654 0.035786 -0.092189 1Cu 4dxz -0.103236 -0.101548 -0.007410 -0.249221 0.042937 -0.276897 1Cu 4dyz -1.060246 0.035922 0.032793 0.168712 -0.365306 -0.349531 1Cu 4dx2y2 0.123087 0.244904 -0.101858 0.212155 0.231029 0.212805 1Cu 4dxy -0.428269 0.797289 -0.091900 0.096482 0.243342 -0.105381 1Cu 1f0 0.002480 -0.003578 0.003068 0.000191 0.001935 -0.001462 1Cu 1f+1 -0.001585 0.001014 -0.002299 0.000702 -0.002488 0.001008 1Cu 1f-1 -0.000870 0.000525 -0.001117 -0.000427 0.000994 0.001971 1Cu 1f+2 0.004793 -0.004671 -0.003143 -0.002589 0.001419 -0.003117 1Cu 1f-2 -0.002720 0.002034 -0.002010 0.002954 -0.006119 -0.000497 1Cu 1f+3 -0.001069 0.002404 -0.004309 -0.002039 0.000410 0.001959 1Cu 1f-3 0.003362 -0.002631 -0.002954 -0.002134 0.001982 0.000886 2C 1s 0.012599 -0.004383 0.000746 0.009480 -0.004866 -0.006899 2C 2s 0.043172 -0.013668 0.002491 0.037984 -0.017789 -0.026358 2C 3s -0.111092 0.010776 -0.011891 -0.822227 0.297167 0.753412 2C 4s -0.286491 0.200608 0.047875 3.301731 -0.918024 -3.394503 2C 5s 3.401135 -1.375999 -0.094632 -1.373006 -0.583461 -0.947954 2C 1pz -0.051791 -0.000305 -0.003832 -0.291051 0.146660 0.256624 2C 1px 0.031989 -0.019771 -0.014695 -0.061737 0.041957 0.062041 2C 1py -0.044561 0.003295 -0.018429 -0.162792 0.045663 0.174865 2C 2pz 1.768839 -0.231916 0.196011 3.028784 -1.163318 -2.557867 2C 2px -0.099711 0.012134 0.160767 0.736013 -0.167725 -0.693122 2C 2py 0.870562 -0.279788 0.077483 1.381028 -0.819152 -1.372340 2C 3pz 0.699093 -0.288262 0.012401 -0.202197 -0.152636 -0.345642 2C 3px 0.187500 -0.103317 -0.156589 -0.125042 -0.072915 -0.023540 2C 3py 0.493509 -0.185345 -0.096438 -0.046686 -0.074534 -0.188526 2C 1dz2 -0.137942 -0.008612 -0.065575 -0.129871 0.056776 0.059667 2C 1dxz -0.092973 0.081822 0.074724 0.030032 0.008990 0.012265 2C 1dyz -0.204541 0.048171 0.002311 -0.151060 0.079082 0.078232 2C 1dx2y2 0.104583 -0.018468 0.019342 -0.039521 -0.016791 0.045308 2C 1dxy -0.080260 -0.000144 0.006352 -0.079510 0.032507 0.033719 2C 2dz2 0.546824 -0.123802 0.064805 0.613939 -0.317524 -0.505179 2C 2dxz 0.168020 -0.127942 -0.021593 0.020182 -0.099551 -0.170012 2C 2dyz 0.617390 -0.039837 0.130469 1.201972 -0.466510 -0.906299 2C 2dx2y2 -0.468079 0.187954 0.055835 -0.015202 0.063064 0.102010 2C 2dxy 0.306676 -0.044356 -0.115593 0.335558 -0.184890 -0.221282 2C 1f0 0.022751 -0.054052 -0.100710 -0.071578 0.034788 0.048941 2C 1f+1 0.007751 0.027518 0.073547 0.013489 0.056986 0.002757 2C 1f-1 -0.054640 0.010607 -0.017608 -0.008359 -0.019592 -0.018445 2C 1f+2 0.009923 0.014669 0.006532 -0.036583 0.013013 0.063529 2C 1f-2 -0.095581 0.041139 0.064021 0.022570 0.005211 -0.026377 2C 1f+3 0.031776 -0.018615 0.014165 -0.004537 0.009943 0.017122 2C 1f-3 -0.018665 0.006721 -0.007370 0.033483 0.006289 -0.054280 3C 1s 0.007512 0.010303 -0.003429 0.002563 0.007805 -0.003608 3C 2s 0.027439 0.035388 -0.013070 0.010665 0.032137 -0.017991 3C 3s -0.109888 -0.071304 0.267394 -0.269005 -0.775491 0.737565 3C 4s -0.314558 -0.423266 -1.112969 1.299061 3.093536 -3.768704 3C 5s 0.224530 2.319193 -0.100159 -0.848569 -1.243048 2.393791 3C 1pz -0.026223 -0.020610 0.071370 -0.058454 -0.127434 0.144971 3C 1px -0.002220 -0.072771 0.028957 -0.030547 -0.099559 0.084555 3C 1py 0.085842 0.032215 -0.086959 0.051047 0.296016 -0.238048 3C 2pz 0.579215 0.674965 -0.355568 0.281876 1.121797 -0.895925 3C 2px 0.661630 0.532150 -0.245704 0.379486 0.796798 -0.622147 3C 2py -1.061095 -1.230474 1.147324 -0.943470 -2.742664 2.680564 3C 3pz 0.018156 0.220863 0.036038 -0.016288 -0.004141 0.200502 3C 3px -0.056248 0.279820 -0.191228 -0.054085 -0.014233 0.178752 3C 3py 0.003163 -0.401089 0.027729 0.142354 0.214817 -0.407110 3C 1dz2 0.008404 0.023150 -0.048031 0.014492 0.090958 -0.113879 3C 1dxz -0.038272 -0.073541 -0.027201 0.015644 0.018588 -0.064467 3C 1dyz 0.137536 0.162834 -0.017126 0.032029 0.154588 -0.089626 3C 1dx2y2 0.101011 0.129748 0.009963 0.022803 0.038900 0.003859 3C 1dxy 0.124164 0.093658 -0.124344 -0.002532 0.062224 -0.015092 3C 2dz2 -0.064169 -0.114665 0.204301 0.017303 -0.339489 0.293183 3C 2dxz 0.043020 0.310694 -0.158553 0.012121 0.100954 -0.082141 3C 2dyz -0.528728 -0.426428 0.371871 -0.304985 -1.039645 0.872725 3C 2dx2y2 -0.348309 -0.319391 0.056850 -0.174870 -0.286435 0.279118 3C 2dxy -0.312713 -0.477654 0.235536 -0.191708 -0.535351 0.397258 3C 1f0 -0.008982 0.030547 0.002968 0.010945 0.016800 -0.045305 3C 1f+1 -0.039492 -0.038810 -0.062165 -0.000677 0.041992 -0.095639 3C 1f-1 0.017669 -0.019399 0.064774 0.033812 -0.050614 0.068602 3C 1f+2 0.029294 0.054129 0.051778 0.021145 -0.017909 -0.001483 3C 1f-2 0.030527 0.023937 -0.009369 -0.034541 -0.010478 0.069575 3C 1f+3 -0.048468 -0.032203 0.088314 0.037297 -0.006362 -0.035519 3C 1f-3 -0.007626 -0.038391 0.071008 -0.020645 0.040907 -0.036374 4C 1s -0.000526 -0.001195 0.001216 -0.015070 0.005383 0.012482 4C 2s 0.006455 -0.007147 0.003877 -0.056175 0.020908 0.046868 4C 3s 0.003302 0.210220 -0.108370 1.338827 -0.738982 -1.152497 4C 4s -0.906769 -0.883055 0.430770 -5.559313 3.173727 4.748194 4C 5s 0.159562 -0.645340 0.185554 0.282223 1.602314 0.571712 4C 1pz -0.148682 0.034693 -0.008743 -0.146878 0.012341 0.092410 4C 1px -0.043484 -0.011472 -0.082967 -0.036947 -0.013077 0.012378 4C 1py -0.077425 0.037673 -0.040446 -0.094646 -0.002515 0.089123 4C 2pz 1.321458 -0.430362 0.272765 2.213093 -0.567375 -1.769937 4C 2px 0.223473 -0.017636 0.298901 0.329687 0.044014 -0.458334 4C 2py 0.735674 -0.300114 0.281043 1.371771 -0.313169 -1.269958 4C 3pz 2.318251 -1.208952 -0.234915 -1.040966 0.803167 -0.589078 4C 3px 0.448993 -0.518589 -0.158459 -0.216470 0.235898 -0.302567 4C 3py 1.476785 -1.063739 -0.064573 -1.160891 0.341894 -0.450955 4C 1dz2 -0.104588 0.021704 0.018621 0.076307 -0.081120 -0.074239 4C 1dxz -0.036143 0.052883 -0.005772 0.078235 -0.055668 -0.016692 4C 1dyz -0.078769 0.019561 0.025941 -0.115725 0.093347 0.027135 4C 1dx2y2 -0.008758 0.080682 0.057166 0.075969 -0.114856 -0.030781 4C 1dxy 0.003608 -0.082078 -0.149986 -0.075560 -0.011454 -0.001353 4C 2dz2 -0.156751 0.079105 -0.120204 -0.546118 0.207517 0.736919 4C 2dxz -0.396662 0.095340 0.012537 -0.177930 -0.031100 0.164341 4C 2dyz -0.173767 -0.111491 -0.130988 -0.920392 0.320144 0.899428 4C 2dx2y2 0.458621 -0.301520 -0.027223 -0.071512 0.341584 -0.132805 4C 2dxy -0.283411 0.128209 0.406285 -0.229240 0.323582 0.124975 4C 1f0 0.038161 -0.022764 -0.052135 -0.006741 -0.061531 0.009119 4C 1f+1 -0.013881 0.020414 0.027805 0.025714 -0.093089 -0.031318 4C 1f-1 0.169182 -0.031495 -0.015387 0.080124 -0.056732 -0.019748 4C 1f+2 -0.037514 0.030774 -0.013237 -0.024718 0.073839 0.067514 4C 1f-2 0.037485 0.035295 0.012139 0.093435 0.020035 -0.007062 4C 1f+3 0.006637 -0.005377 0.005596 -0.059986 -0.066623 0.021758 4C 1f-3 0.016206 0.028515 -0.043558 0.078021 0.002226 -0.050876 5C 1s -0.002798 -0.001300 0.003348 -0.003405 -0.015231 0.015522 5C 2s -0.007636 0.002540 0.012575 -0.012514 -0.057143 0.057497 5C 3s 0.506139 -0.003654 -0.353325 0.203595 1.383870 -0.743327 5C 4s -2.630092 -0.478963 1.548175 -0.936382 -5.600462 2.483827 5C 5s -1.791790 0.146083 -0.074580 1.243663 -0.340055 -1.734138 5C 1pz -0.007843 -0.040315 0.061870 -0.048624 -0.049835 0.120211 5C 1px -0.026559 -0.041898 -0.050203 -0.062983 -0.047349 0.070172 5C 1py 0.026923 0.100515 -0.074920 0.091534 0.097607 -0.198313 5C 2pz 0.157981 0.474759 -0.529103 0.523339 1.027352 -1.595659 5C 2px 0.380212 0.546978 -0.098276 0.463664 0.618634 -0.886226 5C 2py -0.379914 -0.996091 0.845335 -0.976866 -1.779015 2.701590 5C 3pz -1.016158 0.795236 0.075845 -0.122682 -1.112137 0.705428 5C 3px -0.473035 0.349495 -0.069389 -0.139889 -0.673057 0.429357 5C 3py 1.476194 -1.220406 0.054689 -0.284816 1.232579 -0.881958 5C 1dz2 -0.008438 0.008694 0.113195 0.099963 -0.106803 -0.014856 5C 1dxz -0.048522 0.045324 -0.128954 0.028399 -0.080049 0.014975 5C 1dyz 0.095473 0.077691 -0.055565 -0.039941 0.154004 -0.129354 5C 1dx2y2 0.049142 0.077205 -0.033251 0.007464 -0.084529 0.151511 5C 1dxy 0.051137 0.075446 -0.025133 -0.011448 0.010515 0.008794 5C 2dz2 0.186430 -0.150443 -0.286728 -0.184676 0.449884 0.013822 5C 2dxz 0.212558 -0.109686 0.407223 -0.132920 0.043188 0.543204 5C 2dyz 0.333578 0.176956 -0.213891 0.285397 0.784933 -0.566417 5C 2dx2y2 -0.139206 0.384846 -0.096968 0.322925 0.248856 -0.915132 5C 2dxy -0.045673 -0.059320 -0.190175 0.167120 0.433625 -0.717572 5C 1f0 -0.072912 -0.099875 0.007827 0.035163 -0.003530 -0.028469 5C 1f+1 -0.001936 -0.025840 -0.082507 0.044773 0.072104 -0.037466 5C 1f-1 0.017368 -0.010877 0.027561 0.022615 0.035876 0.011133 5C 1f+2 -0.082630 -0.068824 0.056346 -0.068066 -0.079318 0.014318 5C 1f-2 -0.084878 -0.048110 0.000817 0.003056 -0.049880 -0.042462 5C 1f+3 0.084753 0.053457 0.016145 -0.003727 0.061815 0.088856 5C 1f-3 -0.087585 -0.008582 0.011614 0.084626 -0.019337 -0.139446 6C 1s 0.000193 0.003684 -0.001714 -0.004476 -0.015182 -0.016130 6C 2s -0.005203 0.008444 -0.006477 -0.016567 -0.056975 -0.059752 6C 3s 0.223372 -0.529003 0.218436 0.294496 1.373876 0.808715 6C 4s -0.731250 2.928969 -0.962274 -1.307972 -5.547915 -2.767269 6C 5s -0.837288 1.662965 -0.108949 1.290403 -0.292021 1.631564 6C 1pz -0.030435 -0.028524 0.045286 0.066087 0.051787 0.120285 6C 1px -0.025292 -0.053075 -0.066727 0.048537 0.044106 0.074912 6C 1py 0.072396 0.078232 -0.045101 -0.111628 -0.099866 -0.200398 6C 2pz 0.329887 0.426243 -0.330205 -0.683863 -1.029384 -1.633907 6C 2px 0.340131 0.622731 0.052377 -0.464557 -0.631239 -0.946363 6C 2py -0.682604 -0.908277 0.486349 1.219903 1.786552 2.777797 6C 3pz 1.115296 -0.636937 -0.023289 0.143712 1.131654 0.672753 6C 3px 0.490941 -0.321371 -0.141338 0.136052 0.686924 0.442132 6C 3py -1.643326 0.865544 0.065183 0.278423 -1.267398 -0.924466 6C 1dz2 -0.008063 -0.003901 -0.123455 0.074244 -0.115174 0.011110 6C 1dxz -0.064317 0.043947 0.128281 0.055156 -0.068983 -0.013187 6C 1dyz -0.036495 -0.117636 0.053745 -0.025219 0.159426 0.129041 6C 1dx2y2 -0.051095 -0.068058 0.036009 0.009970 -0.081337 -0.153575 6C 1dxy -0.048372 -0.068639 0.026847 -0.008196 0.011633 -0.005173 6C 2dz2 0.234367 -0.106108 0.294252 -0.111636 0.451075 0.020463 6C 2dxz 0.155045 -0.137528 -0.369041 -0.247499 0.033701 -0.559286 6C 2dyz -0.015912 -0.437848 0.087478 0.331215 0.784751 0.603695 6C 2dx2y2 -0.409832 -0.098539 -0.010856 0.352437 0.255886 0.925722 6C 2dxy 0.061653 -0.020584 0.109682 0.250719 0.411069 0.729559 6C 1f0 -0.066137 -0.102129 0.015708 -0.034107 0.003855 -0.027147 6C 1f+1 -0.030181 -0.010254 -0.062693 -0.062343 -0.074550 -0.028762 6C 1f-1 -0.017052 0.016063 0.033106 -0.014930 -0.034168 0.021304 6C 1f+2 -0.021797 -0.108873 0.033720 0.077552 0.080004 0.014413 6C 1f-2 -0.011064 -0.101704 -0.003860 -0.005290 0.048615 -0.039343 6C 1f+3 0.011107 0.102301 0.019013 0.009438 -0.058118 0.081097 6C 1f-3 0.022296 -0.080050 0.030660 -0.084269 0.019099 -0.130028 7C 1s 0.001001 0.000414 0.001187 -0.015003 0.004918 -0.012312 7C 2s 0.008236 -0.004066 0.004847 -0.055736 0.019176 -0.045942 7C 3s -0.246160 -0.050419 -0.089060 1.349301 -0.703714 1.112682 7C 4s 0.868186 0.935621 0.374622 -5.617990 3.033006 -4.568509 7C 5s 0.844314 -0.073447 -0.322808 0.153612 1.622121 -0.571261 7C 1pz 0.070134 -0.110797 -0.031444 0.139380 -0.003470 0.085037 7C 1px 0.005135 -0.043981 -0.088101 0.016634 0.004306 0.009662 7C 1py 0.056399 -0.051631 -0.056243 0.082606 0.004437 0.084558 7C 2pz -0.727684 0.917012 0.606313 -2.088554 0.471685 -1.705735 7C 2px -0.076407 0.174526 0.352667 -0.267251 -0.010365 -0.422899 7C 2py -0.463804 0.485898 0.491307 -1.275998 0.271659 -1.224481 7C 3pz -1.902787 1.588012 -0.347658 0.919990 -0.803406 -0.663489 7C 3px -0.638744 0.264260 -0.165324 0.170366 -0.258785 -0.272158 7C 3py -1.500404 0.928164 -0.245254 1.088678 -0.338851 -0.545006 7C 1dz2 -0.041155 0.074315 -0.031488 0.069683 -0.079619 0.071269 7C 1dxz -0.055546 0.017810 -0.008358 0.078645 -0.053484 0.025236 7C 1dyz -0.024898 0.052550 -0.003617 -0.118709 0.088828 -0.020193 7C 1dx2y2 -0.083827 -0.008365 -0.070546 0.063752 -0.119302 0.038826 7C 1dxy 0.075363 0.010666 0.161630 -0.037337 -0.000558 -0.013869 7C 2dz2 -0.123232 0.055982 0.200390 -0.528888 0.201233 -0.726635 7C 2dxz -0.233028 0.310143 0.017836 -0.140253 -0.082662 -0.170323 7C 2dyz 0.070174 0.131580 0.267313 -0.881251 0.295602 -0.879274 7C 2dx2y2 0.449449 -0.292861 0.031798 -0.075530 0.364063 0.121364 7C 2dxy -0.158410 0.278257 -0.367509 -0.292704 0.269106 -0.075659 7C 1f0 -0.025066 0.027463 -0.060085 -0.005124 0.059087 0.021098 7C 1f+1 0.031197 -0.012833 0.022217 -0.022717 0.097858 -0.039649 7C 1f-1 -0.055462 0.125965 0.000008 -0.084240 0.055140 -0.019043 7C 1f+2 0.027250 -0.020044 -0.017848 0.026194 -0.074151 0.064361 7C 1f-2 0.027964 0.034426 0.032235 -0.092029 -0.018469 -0.004857 7C 1f+3 -0.006614 -0.005464 -0.013610 0.060334 0.067064 0.011061 7C 1f-3 0.026050 0.027550 -0.023219 -0.086483 -0.008056 -0.041955 8C 1s -0.006016 -0.011226 0.002411 0.003316 0.007698 0.004179 8C 2s -0.019957 -0.040290 0.008797 0.013598 0.031851 0.019985 8C 3s -0.004172 0.177481 -0.156014 -0.341575 -0.773415 -0.768778 8C 4s 0.358812 0.190803 0.598323 1.625370 3.089471 3.877321 8C 5s -1.983307 -1.125528 0.316847 -0.870685 -1.306633 -2.301269 8C 1pz -0.001909 -0.045637 0.046757 0.077198 0.126633 0.152245 8C 1px -0.062205 -0.030681 0.014802 0.036688 0.102064 0.084990 8C 1py -0.012100 0.107002 -0.056998 -0.075185 -0.294668 -0.252332 8C 2pz 0.333422 0.879359 -0.223990 -0.383971 -1.097915 -1.000406 8C 2px 0.260222 0.907636 -0.101104 -0.421917 -0.823730 -0.665222 8C 2py -0.598675 -1.667904 0.714229 1.244244 2.734136 2.799140 8C 3pz 0.180810 0.125630 0.036182 0.028095 0.020000 0.204518 8C 3px 0.269855 0.044135 -0.198214 0.018606 0.003193 0.175541 8C 3py -0.354538 -0.167813 0.058871 -0.143348 -0.230922 -0.384223 8C 1dz2 -0.007979 -0.016880 0.037144 0.028424 0.091751 0.116459 8C 1dxz 0.048226 0.060708 0.019368 0.021690 0.021279 0.057701 8C 1dyz -0.088628 -0.198934 -0.000908 0.035912 0.152828 0.092501 8C 1dx2y2 -0.077707 -0.148228 -0.018940 0.018363 0.036937 0.000439 8C 1dxy -0.040400 -0.153451 0.116813 0.022803 0.068986 0.020321 8C 2dz2 0.052510 0.086290 -0.184776 -0.037933 -0.345034 -0.310787 8C 2dxz -0.233668 -0.144620 0.154622 0.051308 0.102751 0.115778 8C 2dyz 0.144808 0.736539 -0.217914 -0.402638 -1.035218 -0.907665 8C 2dx2y2 0.150788 0.499757 0.001041 -0.191320 -0.274755 -0.323174 8C 2dxy 0.310548 0.504511 -0.147360 -0.238392 -0.544643 -0.410081 8C 1f0 0.028085 0.003716 0.007384 -0.010745 -0.017145 -0.041637 8C 1f+1 -0.020421 -0.047868 -0.054812 -0.015729 -0.044700 -0.095111 8C 1f-1 -0.024460 0.010216 0.064056 -0.016297 0.054717 0.068638 8C 1f+2 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-0.001391 0.001004 -0.002134 0.001425 35O 2dz2 0.023180 0.042716 0.065597 0.076212 -0.055564 0.077952 35O 2dxz -0.026777 0.050898 -0.060533 0.057823 -0.033257 -0.031922 35O 2dyz -0.131251 0.135851 -0.051278 0.152131 -0.121473 0.045807 35O 2dx2y2 0.071987 -0.147343 0.062042 0.025331 0.002307 0.014969 35O 2dxy -0.098439 0.089973 -0.067515 0.025936 -0.102876 0.030571 35O 1f0 0.000825 0.000812 0.000374 -0.002896 -0.002688 0.000621 35O 1f+1 0.003511 -0.001802 -0.005920 -0.013702 0.000635 -0.009694 35O 1f-1 0.003496 0.005173 0.003509 0.006442 0.000682 0.005184 35O 1f+2 0.001695 0.000715 -0.001783 -0.000454 -0.001841 0.005261 35O 1f-2 0.003008 -0.005171 -0.000961 0.004932 -0.002508 0.001672 35O 1f+3 -0.012014 0.000704 -0.017777 0.004806 -0.014367 0.004090 35O 1f-3 0.008817 -0.001606 0.000410 -0.008366 0.024266 -0.005870 444 445 446 447 448 449 2.80388 2.81472 2.84350 2.85305 2.85531 2.85863 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.003029 -0.007489 0.003678 -0.000220 -0.004950 0.001043 0Cu 2s -0.000389 0.006437 -0.003849 0.002223 -0.000393 -0.000654 0Cu 3s 0.040622 -0.091512 0.043843 0.000689 -0.068148 0.013141 0Cu 4s -0.044127 0.027623 -0.002497 -0.024817 0.081490 -0.007561 0Cu 5s 0.242872 1.070706 -0.411570 -0.001390 -0.238787 0.011563 0Cu 6s 0.087846 -0.345969 -0.020084 0.210606 -0.402871 0.036904 0Cu 1pz -0.032778 -0.002756 0.015217 0.075942 0.020392 -0.019989 0Cu 1px 0.008263 0.018619 0.010702 0.018540 0.021479 -0.019125 0Cu 1py -0.068412 0.028995 0.052058 -0.032938 0.010439 0.042799 0Cu 2pz 0.127538 0.008793 -0.062749 -0.296641 -0.077012 0.080209 0Cu 2px -0.032024 -0.074412 -0.041294 -0.074115 -0.082495 0.075317 0Cu 2py 0.263421 -0.113686 -0.204118 0.134155 -0.043561 -0.165698 0Cu 3pz -0.217376 0.001480 0.138826 0.520890 0.107534 -0.158806 0Cu 3px 0.051729 0.145823 0.066871 0.145011 0.131698 -0.136172 0Cu 3py -0.419619 0.204119 0.364578 -0.282159 0.099927 0.273281 0Cu 1dz2 -0.012335 -0.006426 0.032840 0.013389 0.020026 -0.003817 0Cu 1dxz 0.010103 -0.040611 -0.003971 -0.035589 -0.030293 -0.006295 0Cu 1dyz -0.004642 0.005272 -0.004245 -0.025735 0.004748 0.047610 0Cu 1dx2y2 -0.014141 0.042146 -0.008801 -0.013018 -0.023952 0.014920 0Cu 1dxy 0.052662 -0.012441 -0.029730 0.032880 -0.007000 -0.041752 0Cu 2dz2 0.017770 0.005803 -0.003257 -0.008189 -0.018885 0.010553 0Cu 2dxz -0.002634 0.020097 0.005885 0.028402 0.027385 0.011081 0Cu 2dyz 0.018477 0.020539 0.058108 0.031554 0.007174 -0.021123 0Cu 2dx2y2 0.011370 -0.011597 0.010106 0.016322 0.032698 -0.011255 0Cu 2dxy -0.053549 0.030686 0.041534 -0.023533 0.007678 0.050945 0Cu 3dz2 -0.013363 -0.001149 -0.212082 -0.035319 -0.022931 -0.028618 0Cu 3dxz -0.059205 0.146614 0.002998 0.089498 0.033898 -0.039355 0Cu 3dyz -0.084327 -0.182965 -0.375995 0.009373 -0.075931 -0.184347 0Cu 3dx2y2 0.006701 -0.208045 0.002400 -0.002247 -0.035904 -0.036374 0Cu 3dxy -0.024952 -0.103211 -0.050095 -0.079420 0.014501 -0.017966 0Cu 4pz 0.431289 0.064339 -0.354924 -1.552057 -0.035811 0.434250 0Cu 4px -0.052433 -0.403185 -0.026239 -0.441479 -0.175676 0.269658 0Cu 4py 0.414927 -0.613739 -1.032873 0.683396 -0.207813 -0.468087 0Cu 4dz2 0.064336 0.267283 0.169519 -0.120415 0.268590 0.347665 0Cu 4dxz -0.144201 0.522963 0.272803 -0.014832 0.019220 -0.636163 0Cu 4dyz 0.227177 0.148773 0.196520 -0.277362 -0.296743 0.062022 0Cu 4dx2y2 0.149137 -0.599205 0.187211 0.326099 -0.643338 -0.143272 0Cu 4dxy 0.383481 -0.207275 0.457418 -0.435180 0.548502 -0.215484 0Cu 1f0 0.001620 0.001165 0.001653 -0.009289 0.005386 0.000708 0Cu 1f+1 -0.000734 0.000240 0.000879 -0.000870 -0.000907 -0.001437 0Cu 1f-1 0.004062 0.006006 0.011321 -0.006199 0.000727 -0.005018 0Cu 1f+2 -0.001196 -0.004056 -0.003174 -0.008177 0.006183 0.005548 0Cu 1f-2 0.001207 -0.000461 0.000398 -0.009808 0.004441 -0.002071 0Cu 1f+3 -0.001218 0.000447 0.001764 0.006825 -0.005346 -0.001390 0Cu 1f-3 0.000748 0.000758 0.003585 -0.003927 0.001782 0.000769 1Cu 1s -0.002856 -0.007533 0.003744 0.000077 0.005100 -0.001194 1Cu 2s 0.000147 0.006042 -0.003750 0.002190 0.000048 -0.000592 1Cu 3s -0.038669 -0.092783 0.044912 0.004694 0.069639 -0.017266 1Cu 4s 0.044401 0.031936 -0.004149 -0.029036 -0.078887 0.025518 1Cu 5s -0.278085 1.063669 -0.406928 0.020395 0.230857 -0.016954 1Cu 6s -0.072130 -0.338943 -0.026885 0.228274 0.366578 -0.154128 1Cu 1pz -0.037064 -0.002445 -0.017496 -0.064605 0.032386 0.009289 1Cu 1px 0.007149 -0.021077 -0.011894 -0.017755 0.024768 -0.011797 1Cu 1py -0.061362 -0.025892 -0.048695 0.049386 0.001080 0.017594 1Cu 2pz 0.144934 0.011200 0.071518 0.254575 -0.124385 -0.034392 1Cu 2px -0.027569 0.083946 0.045857 0.071551 -0.095893 0.045892 1Cu 2py 0.236309 0.101795 0.191535 -0.197733 -0.005961 -0.065070 1Cu 3pz -0.253204 -0.032979 -0.152522 -0.467686 0.195014 0.044688 1Cu 3px 0.042984 -0.161533 -0.073837 -0.144842 0.159775 -0.077357 1Cu 3py -0.375002 -0.185244 -0.347416 0.385475 0.025390 0.078480 1Cu 1dz2 0.014582 -0.003654 0.033021 0.008301 -0.020126 -0.000306 1Cu 1dxz -0.013050 -0.045196 -0.008530 -0.022148 0.037227 0.017453 1Cu 1dyz 0.003980 0.004746 -0.002698 -0.040761 0.000563 -0.030898 1Cu 1dx2y2 0.010380 0.041398 -0.012445 -0.016838 0.028238 -0.010323 1Cu 1dxy -0.051197 -0.011965 -0.030963 0.052544 -0.001966 0.019069 1Cu 2dz2 -0.017792 0.003427 -0.003571 -0.004668 0.021407 -0.007430 1Cu 2dxz 0.005834 0.026314 0.010973 0.013815 -0.033643 -0.019030 1Cu 2dyz -0.013864 0.020744 0.057739 0.037802 -0.006145 0.006674 1Cu 2dx2y2 -0.008839 -0.012399 0.014478 0.017526 -0.036392 0.005738 1Cu 2dxy 0.054441 0.030138 0.043240 -0.047016 0.002405 -0.031712 1Cu 3dz2 -0.002736 -0.003848 -0.213134 -0.025780 0.008967 0.037047 1Cu 3dxz 0.060403 0.142706 0.001847 0.092991 -0.048079 -0.000916 1Cu 3dyz 0.062332 -0.181072 -0.383215 0.072713 0.021614 0.157474 1Cu 3dx2y2 0.002716 -0.202669 0.001397 0.018188 0.026211 0.036429 1Cu 3dxy 0.012552 -0.104460 -0.049065 -0.076539 -0.015908 0.058933 1Cu 4pz 0.530179 -0.038864 0.365150 1.524700 -0.327580 -0.215075 1Cu 4px -0.034362 0.425613 0.031729 0.453368 -0.271532 0.082951 1Cu 4py 0.338334 0.585305 1.024248 -0.835173 -0.029112 -0.012564 1Cu 4dz2 -0.101844 0.254714 0.190065 -0.314574 -0.170501 -0.284468 1Cu 4dxz 0.140947 0.497615 0.251646 0.276692 -0.036789 0.607854 1Cu 4dyz -0.248040 0.117841 0.175665 -0.232851 0.412695 0.027261 1Cu 4dx2y2 -0.110336 -0.575268 0.156326 0.454095 0.599374 -0.068778 1Cu 4dxy -0.419996 -0.201531 0.485556 -0.390614 -0.419901 0.387935 1Cu 1f0 0.002261 -0.001421 -0.002094 0.009914 0.003351 -0.003653 1Cu 1f+1 -0.000821 -0.000151 -0.000824 -0.000031 -0.000785 -0.001882 1Cu 1f-1 0.003490 -0.006139 -0.011822 0.002644 -0.000396 -0.008112 1Cu 1f+2 -0.000070 0.003734 0.002727 0.011498 0.004072 0.001744 1Cu 1f-2 0.001761 0.000273 -0.000842 0.008849 0.003076 -0.006803 1Cu 1f+3 -0.001975 -0.000252 -0.001542 -0.008142 -0.003838 0.001753 1Cu 1f-3 0.000846 -0.000760 -0.003742 0.004023 0.000638 -0.001005 2C 1s -0.003381 -0.004694 0.008218 0.005364 0.002948 0.005929 2C 2s -0.017367 -0.016005 0.030456 0.015896 0.010862 0.019229 2C 3s 0.748749 0.260844 -0.854248 -0.110090 -0.341050 -0.365614 2C 4s -3.850883 -1.097658 3.860468 0.211158 1.822303 1.513182 2C 5s 2.260558 -0.588047 -0.002155 1.832536 -0.332518 2.501399 2C 1pz 0.246717 0.093495 -0.288817 -0.046276 -0.136515 -0.120821 2C 1px 0.043004 0.045124 -0.022451 0.022642 -0.030279 -0.050632 2C 1py 0.159634 0.055955 -0.191360 -0.027990 -0.083017 -0.081168 2C 2pz -2.675236 -1.048918 2.887953 0.558475 1.422972 1.272787 2C 2px -0.683695 -0.186282 0.637316 -0.028354 0.415651 0.461604 2C 2py -1.046522 -0.891468 1.852333 0.340753 0.893813 1.046205 2C 3pz 0.389310 -0.150776 0.120996 0.450047 -0.091056 0.641425 2C 3px 0.052054 -0.004921 0.108263 -0.076713 0.076653 0.179991 2C 3py 0.221096 0.113762 -0.032421 0.139683 -0.212727 0.337597 2C 1dz2 0.049847 0.066374 -0.000307 -0.074704 -0.014930 -0.037923 2C 1dxz -0.000946 -0.032486 -0.115378 0.053353 -0.006186 -0.019246 2C 1dyz 0.071989 0.015495 -0.066120 0.013407 -0.010388 -0.040543 2C 1dx2y2 0.110372 -0.024850 -0.049955 0.037532 -0.034325 0.010455 2C 1dxy 0.083563 -0.002271 -0.000833 0.003942 -0.008472 0.014206 2C 2dz2 -0.467981 -0.330389 0.707819 0.267204 0.355288 0.326634 2C 2dxz -0.052462 -0.200641 0.333159 -0.029869 0.220600 0.301365 2C 2dyz -0.883472 -0.345336 0.950888 0.154778 0.427004 0.475002 2C 2dx2y2 0.019413 0.115208 -0.262622 -0.082826 -0.080926 -0.128424 2C 2dxy -0.367889 0.012682 0.094354 -0.149647 0.040614 -0.022586 2C 1f0 0.035459 0.059888 0.042918 -0.071324 -0.030501 0.029947 2C 1f+1 0.029749 -0.016126 -0.012966 0.096849 -0.034802 0.022419 2C 1f-1 -0.000305 -0.034112 0.058186 -0.019918 0.037560 0.041465 2C 1f+2 0.103344 0.037379 -0.061344 0.007426 -0.089709 -0.010472 2C 1f-2 0.024177 -0.014178 0.044496 0.102809 -0.010881 -0.015682 2C 1f+3 0.036359 -0.012187 0.007988 0.056096 -0.016658 -0.022511 2C 1f-3 -0.104016 0.000879 0.037861 -0.027328 0.045762 -0.002259 3C 1s 0.006460 -0.009736 -0.003389 -0.004927 0.007140 -0.001124 3C 2s 0.024546 -0.035574 -0.011916 -0.016518 0.022904 -0.005258 3C 3s -0.712944 0.784476 0.297973 0.315919 -0.406026 0.271546 3C 4s 3.243456 -3.335641 -1.255764 -1.390100 1.652431 -1.571699 3C 5s 1.069064 -0.418612 -0.470836 -0.306955 2.932998 0.420692 3C 1pz -0.147858 0.147947 0.081509 0.044215 -0.083322 0.061265 3C 1px -0.087182 0.090093 0.015184 0.096214 -0.038801 0.035250 3C 1py 0.246169 -0.279528 -0.081917 -0.079559 0.144252 -0.119425 3C 2pz 1.174974 -1.846166 -0.721010 -0.643805 0.994243 -0.581516 3C 2px 0.834321 -1.099163 -0.373106 -0.388523 0.516016 -0.541673 3C 2py -2.455059 2.742574 0.925857 1.150276 -1.517454 1.151359 3C 3pz 0.196224 0.056412 -0.195864 -0.090472 0.319449 0.236431 3C 3px 0.043050 0.031652 0.029354 0.042549 0.289620 0.040695 3C 3py -0.371487 0.199381 0.166704 0.110846 -0.735008 -0.088886 3C 1dz2 0.050606 -0.028739 0.027155 -0.033369 0.024276 -0.019556 3C 1dxz 0.015591 0.037571 0.054232 0.033978 -0.029326 -0.028219 3C 1dyz 0.067161 -0.083237 -0.006672 -0.063106 0.035077 -0.009422 3C 1dx2y2 0.033406 -0.090478 -0.060758 -0.054896 0.044370 -0.004836 3C 1dxy 0.033583 -0.005710 0.022619 0.150583 0.012368 -0.013633 3C 2dz2 -0.192441 0.173426 -0.072870 0.129802 -0.132116 0.064533 3C 2dxz 0.172459 -0.330763 -0.186351 -0.235714 0.266349 -0.041450 3C 2dyz -0.774376 0.807204 0.251739 0.286045 -0.401743 0.260808 3C 2dx2y2 -0.437932 0.802578 0.423606 0.243048 -0.445605 0.321335 3C 2dxy -0.428301 0.535600 0.117066 0.242281 -0.267021 0.243341 3C 1f0 -0.000451 0.037455 0.026935 -0.016292 -0.019142 0.000972 3C 1f+1 0.058976 0.000739 0.048927 0.021286 0.005975 -0.053426 3C 1f-1 -0.034743 0.010284 -0.136212 0.024344 0.002316 0.063569 3C 1f+2 -0.012736 0.014321 -0.024868 0.026434 -0.025508 0.012365 3C 1f-2 -0.058140 0.063861 0.022681 0.007205 -0.013461 0.054455 3C 1f+3 0.032839 -0.066288 -0.074663 -0.077103 0.014253 -0.015718 3C 1f-3 0.039164 -0.040349 0.006565 -0.002021 -0.042497 -0.038770 4C 1s 0.016199 0.006883 -0.009954 -0.000382 -0.005212 -0.005387 4C 2s 0.059766 0.024457 -0.041847 -0.001119 -0.021488 -0.020465 4C 3s -0.803367 -0.447629 1.220216 0.156592 0.208146 0.779294 4C 4s 2.768869 1.840603 -5.391707 -0.868436 -0.641578 -3.935751 4C 5s -1.603344 -0.224397 -1.095504 -0.600686 0.410007 -2.029304 4C 1pz 0.200941 0.047287 -0.141251 0.027090 -0.089509 -0.022389 4C 1px 0.024831 -0.008062 -0.048359 -0.061676 -0.025275 -0.005230 4C 1py 0.129247 0.029781 -0.115326 -0.024942 -0.123013 -0.018185 4C 2pz -2.667717 -1.005845 2.264222 0.225313 1.685541 0.580757 4C 2px -0.588730 -0.006879 0.705193 0.076763 0.357743 0.138883 4C 2py -1.759573 -0.619888 1.600446 0.205190 1.318237 0.385077 4C 3pz 0.917924 0.033403 -0.905421 1.164291 -0.910319 1.181801 4C 3px -0.023347 0.166049 -0.243968 -0.235582 -0.381000 0.141932 4C 3py 0.691682 -0.576230 -0.212002 0.807134 0.155673 0.952918 4C 1dz2 -0.095895 -0.063021 0.010290 -0.021863 0.052383 -0.034313 4C 1dxz -0.116211 -0.069800 -0.027412 -0.034134 0.089499 0.019734 4C 1dyz 0.130662 0.006148 0.073846 0.111607 -0.024843 0.101596 4C 1dx2y2 0.051599 -0.007541 -0.091788 0.016642 -0.060378 -0.000653 4C 1dxy 0.019630 0.051278 0.065252 -0.094915 -0.019075 -0.007825 4C 2dz2 0.806105 0.358248 -0.707732 -0.070420 -0.582040 -0.317253 4C 2dxz 0.542175 0.223098 -0.238084 -0.002068 -0.410977 0.020154 4C 2dyz 0.807139 0.353985 -1.118967 -0.220785 -0.479127 -0.641233 4C 2dx2y2 -0.666239 -0.068716 0.291500 0.025247 0.481302 -0.048193 4C 2dxy 0.065703 -0.071772 -0.343871 0.047369 0.118808 0.014909 4C 1f0 0.076349 0.053541 -0.007958 -0.115344 -0.064659 0.040875 4C 1f+1 0.131779 -0.054455 0.022024 0.120827 -0.012878 0.036649 4C 1f-1 0.039047 -0.016880 0.023169 0.045762 -0.065116 0.042373 4C 1f+2 -0.048088 0.035363 -0.120774 -0.018467 -0.048110 -0.084394 4C 1f-2 -0.004125 0.040177 -0.087784 -0.005650 -0.147559 0.013217 4C 1f+3 0.029173 -0.103808 -0.005692 -0.042243 0.135198 0.052460 4C 1f-3 -0.020895 0.079993 0.026628 -0.045043 -0.138022 0.005399 5C 1s -0.011809 0.013014 0.000851 0.001458 -0.005866 0.004934 5C 2s 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-0.013190 30O 1f-1 -0.002841 0.000426 -0.002395 0.004390 -0.001175 0.006456 30O 1f+2 0.002359 0.007282 -0.005135 -0.006655 -0.005733 0.012424 30O 1f-2 -0.002215 0.001818 0.004142 -0.015397 -0.004967 -0.005201 30O 1f+3 -0.000708 0.005762 -0.009777 0.011269 -0.000893 0.006040 30O 1f-3 -0.010767 0.011036 0.020476 0.004916 -0.002117 -0.000699 31O 1s 0.002857 0.000560 -0.007448 0.000744 -0.010677 0.000915 31O 2s 0.010397 0.002243 -0.024593 0.001836 -0.034890 0.003548 31O 3s -0.058130 -0.008858 0.177664 0.012216 0.228171 -0.003939 31O 4s 0.094165 0.168736 -0.269735 -0.225884 -0.150374 -0.094339 31O 5s -0.485721 -1.339521 -0.661691 0.742242 -1.074113 -1.179091 31O 1pz 0.053050 -0.321078 -0.146757 -0.007569 -0.158384 0.402807 31O 1px -0.014814 -0.044110 0.022489 -0.011865 -0.054623 -0.028673 31O 1py 0.036703 -0.199419 -0.177479 -0.047022 0.026931 0.234093 31O 2pz -0.133252 0.410491 0.172936 0.054052 0.167699 -0.735704 31O 2px 0.087346 0.139519 0.059658 0.090276 0.137000 0.145837 31O 2py 0.002817 0.383113 0.343426 0.075293 0.031350 -0.210484 31O 3pz -0.190609 -0.309986 -0.023879 -0.093986 -0.564246 0.477300 31O 3px 0.343220 0.334346 0.380148 -0.390511 0.594256 0.363635 31O 3py 0.137297 -0.669948 -0.324693 0.274925 0.259266 0.534113 31O 1dz2 0.005014 0.008258 -0.001051 -0.000182 0.000125 -0.005817 31O 1dxz 0.002530 -0.003499 -0.001585 0.001785 -0.002325 0.005390 31O 1dyz 0.004743 -0.002543 0.006276 0.008828 -0.000472 0.005619 31O 1dx2y2 0.001860 0.004013 -0.005183 0.006940 0.000327 -0.002620 31O 1dxy 0.001396 0.003998 -0.005289 0.000242 0.000857 -0.001656 31O 2dz2 0.096718 -0.014216 -0.025123 0.031246 -0.021944 0.058390 31O 2dxz 0.040124 0.005984 -0.020230 0.014152 0.028485 0.013586 31O 2dyz 0.040461 0.118751 0.102793 -0.058209 0.100261 0.084787 31O 2dx2y2 -0.022858 0.045119 -0.039391 -0.060156 -0.027030 0.089201 31O 2dxy 0.066156 0.154685 0.055813 -0.038551 0.019718 -0.115192 31O 1f0 0.007435 0.009635 0.000931 0.010269 0.003118 -0.002402 31O 1f+1 0.005685 0.008079 -0.017096 -0.011398 0.003059 -0.009508 31O 1f-1 -0.002503 -0.000611 0.002247 -0.000825 -0.000970 0.008603 31O 1f+2 0.003874 -0.007339 0.005206 0.010449 -0.007001 0.008353 31O 1f-2 -0.001281 -0.002781 -0.003733 0.010689 -0.007861 -0.011466 31O 1f+3 -0.001162 -0.005359 0.009729 -0.007258 0.001397 0.010890 31O 1f-3 -0.011188 -0.009931 -0.019827 -0.005966 -0.002834 0.001397 32O 1s -0.004414 -0.008424 0.000237 -0.000413 0.005710 -0.000143 32O 2s -0.015860 -0.027883 0.002248 -0.000982 0.019394 -0.000099 32O 3s 0.126079 0.159631 -0.049035 -0.001720 -0.122296 -0.009834 32O 4s -0.235085 -0.284363 0.144043 0.036202 0.208627 0.015311 32O 5s 0.025280 0.877692 0.149123 -0.092683 -0.479796 0.219080 32O 1pz -0.060046 0.042822 -0.018040 0.047597 0.037611 -0.032667 32O 1px 0.031860 -0.134120 0.100404 -0.072161 -0.069783 0.028851 32O 1py -0.051057 -0.162037 0.157355 -0.081599 -0.002912 0.052145 32O 2pz -0.020962 -0.057219 0.043291 -0.098091 -0.037430 0.098845 32O 2px -0.063525 0.119662 -0.219061 0.115003 0.167319 -0.058773 32O 2py 0.059365 0.337189 -0.194584 0.132558 -0.017064 -0.066440 32O 3pz -0.263552 -0.088717 -0.013808 0.005216 0.242016 0.109597 32O 3px 0.048982 0.154148 0.064108 -0.203379 -0.121623 0.098512 32O 3py -0.224078 -0.143030 0.235934 -0.059519 -0.211399 0.203899 32O 1dz2 0.002486 -0.002070 -0.000096 0.002627 -0.000950 -0.001587 32O 1dxz -0.004744 -0.006448 -0.003796 -0.003264 0.003913 0.001672 32O 1dyz 0.001341 0.000883 0.001587 -0.003170 0.000911 -0.002757 32O 1dx2y2 0.000753 0.004165 -0.001216 -0.004369 -0.000722 0.000306 32O 1dxy -0.003858 0.000434 -0.001761 0.003812 -0.001921 0.000209 32O 2dz2 -0.028210 0.025623 0.034227 0.041950 0.020709 0.003976 32O 2dxz -0.010488 -0.000581 -0.017299 -0.036095 0.020296 -0.014302 32O 2dyz -0.071481 -0.005681 0.011730 -0.044771 0.034788 0.011561 32O 2dx2y2 0.030454 0.044664 0.026042 -0.074474 -0.031894 0.006396 32O 2dxy -0.050439 -0.040180 -0.058668 0.010014 0.020408 -0.002366 32O 1f0 -0.004371 0.000117 0.002589 0.001213 -0.001109 0.000456 32O 1f+1 0.002865 -0.001120 -0.001379 -0.002180 0.001624 0.000748 32O 1f-1 -0.008422 0.000919 0.006365 -0.005524 -0.003610 0.003092 32O 1f+2 0.004547 0.002532 -0.000567 -0.000536 -0.003226 -0.001865 32O 1f-2 0.002506 -0.000756 0.001804 0.006292 -0.003015 0.003404 32O 1f+3 0.000351 0.004263 -0.001938 -0.001356 -0.001985 0.001944 32O 1f-3 -0.004068 -0.002742 -0.003467 0.001989 0.000231 -0.001662 33O 1s -0.000725 0.002954 0.000507 0.002710 -0.001847 -0.007188 33O 2s -0.003402 0.009757 0.000433 0.009161 -0.006462 -0.024505 33O 3s 0.081017 -0.068989 0.014251 -0.071911 0.012294 0.192976 33O 4s -0.574604 0.143415 -0.431836 0.241540 0.197748 -0.390101 33O 5s -0.189241 0.114767 2.054010 -0.385552 0.796477 -0.607745 33O 1pz 0.261854 0.167587 0.020381 -0.299007 0.164262 0.151901 33O 1px 0.031001 0.129480 -0.044368 -0.165592 0.223811 0.147080 33O 1py -0.121106 -0.244394 0.201762 0.126843 -0.395884 -0.235409 33O 2pz -0.566138 -0.225041 0.039542 0.484971 -0.086549 -0.372514 33O 2px 0.155053 -0.222916 0.025800 0.219569 -0.489859 -0.075307 33O 2py 0.194939 0.396430 -0.273737 -0.181176 0.620158 0.375106 33O 3pz 0.248780 0.339709 -0.305971 -0.826229 0.559714 -0.197688 33O 3px -0.072038 0.093881 -0.840491 0.172859 0.072344 0.704653 33O 3py -0.268279 -0.411323 -0.003521 -0.102022 -0.560394 -0.216572 33O 1dz2 -0.006704 -0.010348 -0.002767 -0.001205 -0.002579 -0.001556 33O 1dxz 0.005237 -0.007185 0.001245 -0.003634 -0.006853 -0.000503 33O 1dyz 0.004549 0.002321 -0.001545 -0.000466 0.006832 0.002490 33O 1dx2y2 -0.004192 -0.000174 0.003706 -0.000978 0.002616 0.002212 33O 1dxy -0.000387 -0.001961 0.007123 0.000713 -0.005799 -0.002392 33O 2dz2 0.004562 0.020042 0.100757 -0.074065 0.105253 0.077876 33O 2dxz 0.070900 -0.074210 0.007531 0.076966 -0.107471 0.040043 33O 2dyz 0.047055 0.001767 0.236842 0.053184 -0.041190 0.009058 33O 2dx2y2 -0.007827 -0.023782 0.029001 -0.034200 0.018909 -0.061970 33O 2dxy 0.061977 0.031664 0.028679 -0.048300 0.037148 -0.022387 33O 1f0 -0.011298 -0.001239 -0.010490 -0.016125 0.000101 0.004613 33O 1f+1 0.005794 -0.012188 -0.001762 -0.007370 -0.015813 0.008437 33O 1f-1 0.003984 -0.003687 -0.001846 -0.003397 0.001207 0.005620 33O 1f+2 -0.009711 0.000481 0.013306 -0.001690 0.001949 -0.010273 33O 1f-2 0.007511 -0.002120 0.003580 -0.000382 -0.003754 -0.003544 33O 1f+3 -0.005704 -0.007055 0.001644 -0.003255 -0.004525 -0.003447 33O 1f-3 -0.009876 0.004096 -0.011822 0.011852 0.010693 -0.009122 34O 1s 0.000829 0.003498 -0.003642 -0.002409 -0.002749 -0.003501 34O 2s 0.003088 0.012015 -0.012450 -0.006957 -0.008798 -0.013496 34O 3s -0.011291 -0.077882 0.100877 0.036203 0.074435 0.158573 34O 4s 0.091364 0.331847 -0.158021 0.169700 -0.119986 -0.745443 34O 5s -0.503178 -1.398564 -0.520669 -1.343234 -0.860263 -0.155689 34O 1pz 0.052074 -0.186062 0.062974 0.064967 -0.198422 0.359576 34O 1px -0.010539 -0.029890 0.029452 0.005045 -0.042530 0.115270 34O 1py 0.140648 0.076765 0.186192 0.110197 -0.107061 0.144144 34O 2pz -0.101524 0.276505 -0.047805 -0.149767 0.332092 -0.507875 34O 2px -0.071041 -0.020439 -0.117962 -0.100132 -0.094152 -0.471691 34O 2py -0.191087 -0.094200 -0.272308 -0.110389 0.198547 -0.132643 34O 3pz 0.058737 -0.346779 -0.040865 0.392151 -0.164740 0.554307 34O 3px -0.222490 -0.435144 -0.428227 -0.169800 -0.899611 -0.120558 34O 3py 0.048953 -0.128569 0.475490 -0.314721 0.020516 0.520752 34O 1dz2 0.001104 0.004578 -0.000289 -0.004997 0.001775 -0.000913 34O 1dxz -0.000403 0.002728 -0.000285 0.005015 0.001823 -0.006577 34O 1dyz 0.000996 0.001189 0.003347 0.000690 0.001382 -0.000508 34O 1dx2y2 0.001755 0.006343 -0.005423 -0.004493 0.000449 -0.003977 34O 1dxy -0.000301 0.000199 0.002811 -0.007477 0.003814 -0.000539 34O 2dz2 0.064931 0.076318 0.031308 0.042193 0.046458 0.002512 34O 2dxz 0.026679 -0.086599 0.070224 -0.048639 0.031105 0.131720 34O 2dyz 0.049025 0.111480 0.021227 0.110032 0.035877 -0.122932 34O 2dx2y2 0.013630 0.027299 -0.038866 0.034895 -0.102273 -0.036705 34O 2dxy -0.024795 0.072026 0.106844 0.119940 -0.019236 0.025898 34O 1f0 0.009755 0.012194 -0.001282 -0.007421 -0.004198 -0.014418 34O 1f+1 0.004017 0.015622 0.002848 0.001424 0.004739 -0.001088 34O 1f-1 -0.001203 -0.003273 -0.005540 -0.003139 -0.001208 -0.002902 34O 1f+2 0.001177 0.002439 0.012405 -0.007317 0.004764 0.004324 34O 1f-2 -0.003360 -0.003640 -0.001638 -0.007898 -0.000795 0.006740 34O 1f+3 0.007586 0.003736 -0.003419 0.013846 0.005747 0.000131 34O 1f-3 -0.005443 0.010942 -0.009526 -0.007027 -0.002251 -0.020022 35O 1s 0.000228 0.003780 -0.000318 0.000741 0.005642 -0.006568 35O 2s 0.000089 0.013381 -0.001228 0.004042 0.020054 -0.020674 35O 3s 0.042067 -0.104934 0.001676 -0.051864 -0.182403 0.128329 35O 4s -0.337553 0.344485 -0.117937 0.238563 0.561934 0.010700 35O 5s -0.593571 -0.684629 0.658559 -0.505056 0.613961 -1.101518 35O 1pz 0.040064 -0.017809 -0.106487 0.292319 0.166360 -0.115981 35O 1px 0.149414 0.058840 -0.061093 0.078205 0.083556 0.042246 35O 1py -0.078101 -0.135245 0.240862 -0.196686 -0.317640 -0.096119 35O 2pz -0.086915 0.018826 0.147151 -0.460744 -0.183536 0.162566 35O 2px -0.426634 -0.053950 0.156853 -0.097730 0.116035 -0.127249 35O 2py 0.015174 0.178057 -0.391177 0.268053 0.595074 0.090220 35O 3pz -0.058010 0.261533 -0.321060 0.804209 0.306042 -0.164842 35O 3px 0.008128 0.035037 0.061036 -0.027758 0.577267 -0.691765 35O 3py -0.373392 -0.324592 0.447326 0.180257 -0.458493 -0.566391 35O 1dz2 0.001487 -0.006157 0.004590 -0.000416 -0.004215 0.000625 35O 1dxz -0.006653 0.002154 0.003298 -0.000811 -0.002429 -0.000700 35O 1dyz 0.001353 0.003706 0.006543 -0.003435 0.000284 -0.002440 35O 1dx2y2 -0.003950 -0.001033 0.001958 0.000694 -0.005922 -0.000922 35O 1dxy -0.002958 0.005629 0.002491 0.001295 0.002871 -0.002197 35O 2dz2 0.116000 -0.040646 0.052503 -0.030577 -0.025012 0.040376 35O 2dxz -0.081085 -0.005507 -0.079838 0.119934 0.070533 -0.010556 35O 2dyz 0.002948 -0.042864 0.081705 -0.057197 -0.012187 -0.089662 35O 2dx2y2 0.025788 0.090516 -0.002326 0.106888 0.094020 -0.008879 35O 2dxy -0.119174 -0.060918 0.058571 -0.031816 -0.026862 -0.104846 35O 1f0 0.004239 -0.012066 0.003051 0.007566 -0.016624 -0.004805 35O 1f+1 -0.014777 -0.002790 -0.013868 0.010683 -0.004460 0.000001 35O 1f-1 0.009939 0.003161 0.016993 0.005147 -0.008822 0.002187 35O 1f+2 -0.002121 -0.000668 -0.002397 0.005707 -0.000184 0.000455 35O 1f-2 -0.007634 0.011502 -0.001154 0.005265 0.014910 0.001996 35O 1f+3 0.001984 -0.007875 -0.006385 -0.000963 -0.011264 -0.002404 35O 1f-3 0.010535 0.009094 -0.003075 -0.003979 0.001240 0.009131 450 451 452 453 454 455 2.86756 2.88170 2.88449 2.91029 2.91599 2.96889 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.001768 0.000614 -0.002781 0.003135 0.002129 -0.005354 0Cu 2s -0.001556 -0.000101 0.002263 0.003326 0.002788 -0.004170 0Cu 3s -0.026725 0.008227 -0.034568 0.048392 0.033701 -0.080476 0Cu 4s 0.045566 -0.006608 -0.009279 -0.082353 -0.064945 0.106311 0Cu 5s 0.188159 0.022399 0.444158 0.631732 0.496000 -0.321646 0Cu 6s -0.280059 0.020760 0.054420 -0.385771 -0.273053 -0.010506 0Cu 1pz 0.039111 -0.001688 -0.022259 -0.020626 -0.024918 -0.010493 0Cu 1px 0.029382 -0.001921 0.058124 0.046464 0.033024 0.054000 0Cu 1py 0.039811 0.003862 0.016844 -0.003950 -0.014679 0.019580 0Cu 2pz -0.156803 0.008077 0.088167 0.081584 0.099366 0.040069 0Cu 2px -0.115528 0.007998 -0.230070 -0.182003 -0.129198 -0.211258 0Cu 2py -0.156197 -0.014775 -0.066542 0.016015 0.057972 -0.077293 0Cu 3pz 0.308940 -0.029138 -0.161604 -0.149508 -0.189709 -0.056593 0Cu 3px 0.207418 -0.018483 0.419345 0.319441 0.224320 0.353502 0Cu 3py 0.279939 0.023249 0.120793 -0.033221 -0.107911 0.137010 0Cu 1dz2 -0.006091 0.018496 -0.016276 0.026778 -0.088706 -0.000512 0Cu 1dxz -0.035974 0.002224 -0.033499 0.000412 -0.043111 -0.024352 0Cu 1dyz 0.009354 -0.109808 -0.005230 -0.009570 0.012142 -0.003698 0Cu 1dx2y2 -0.032895 0.008654 0.051437 0.078083 -0.011631 0.028000 0Cu 1dxy -0.027710 -0.040691 0.000263 0.014885 0.001614 -0.001620 0Cu 2dz2 -0.014880 -0.058969 0.021224 -0.037920 0.086404 -0.000845 0Cu 2dxz 0.034447 0.002169 0.041790 -0.012750 0.035377 0.024774 0Cu 2dyz -0.057248 0.010882 0.003974 0.005786 -0.009986 0.001918 0Cu 2dx2y2 0.023566 -0.022456 -0.064399 -0.060882 0.026617 -0.029472 0Cu 2dxy 0.005089 0.000631 -0.008375 -0.006837 0.008361 0.000336 0Cu 3dz2 0.123924 0.208412 -0.024333 0.054493 0.058966 0.012734 0Cu 3dxz 0.014309 -0.024600 -0.037295 0.069853 0.057244 0.018364 0Cu 3dyz 0.373902 0.602981 0.004725 0.014404 -0.012137 0.020465 0Cu 3dx2y2 0.094405 0.065832 0.055941 -0.131991 -0.083319 -0.013885 0Cu 3dxy 0.203918 0.245864 0.050906 -0.054992 -0.067748 0.003183 0Cu 4pz -0.785461 0.158103 0.306445 0.321666 0.435615 -0.095208 0Cu 4px -0.467579 0.042725 -0.758883 -0.692950 -0.466899 -0.130214 0Cu 4py -0.875251 -0.052154 -0.227026 0.161334 0.435089 -0.158953 0Cu 4dz2 -0.676762 0.686344 0.080603 0.413425 0.182371 -0.186568 0Cu 4dxz 0.382274 -0.262552 0.051572 0.421911 -0.010932 -0.258872 0Cu 4dyz -0.797109 1.739092 0.054251 -0.271127 0.620458 -0.122409 0Cu 4dx2y2 -0.653453 0.210994 -0.136227 -0.404413 -0.495180 0.264085 0Cu 4dxy -0.561987 0.706395 -0.001585 -0.329015 -0.031506 0.089683 0Cu 1f0 -0.002784 0.000234 0.003436 0.000150 0.000081 0.000323 0Cu 1f+1 0.003468 0.001084 -0.002722 -0.001193 -0.000078 0.001238 0Cu 1f-1 0.007697 -0.004036 -0.001035 -0.002933 -0.004680 0.002483 0Cu 1f+2 -0.009375 0.001134 -0.003384 0.000389 0.002669 -0.000626 0Cu 1f-2 0.006777 0.002496 -0.001527 -0.001092 -0.002150 0.001357 0Cu 1f+3 0.003314 -0.000869 -0.005058 -0.000787 -0.001993 0.000901 0Cu 1f-3 -0.002957 -0.001167 -0.003222 0.000268 -0.000471 0.000503 1Cu 1s -0.001341 -0.000419 0.002921 0.002909 0.002099 -0.005697 1Cu 2s -0.001500 0.000219 -0.001641 0.003258 0.002615 -0.004572 1Cu 3s -0.020790 -0.005359 0.037525 0.045193 0.033017 -0.085837 1Cu 4s 0.038955 0.002724 0.001379 -0.078864 -0.062234 0.115502 1Cu 5s 0.196504 0.012614 -0.402728 0.616229 0.474082 -0.339273 1Cu 6s -0.254182 -0.045061 -0.059726 -0.391053 -0.272982 -0.026197 1Cu 1pz -0.036136 0.002216 -0.020344 0.020912 0.024700 0.008871 1Cu 1px -0.025309 -0.001912 0.059260 -0.047847 -0.032000 -0.054046 1Cu 1py -0.037638 0.002713 0.017395 0.002441 0.013965 -0.019590 1Cu 2pz 0.145490 -0.007307 0.080620 -0.082834 -0.098610 -0.033605 1Cu 2px 0.099635 0.007912 -0.234619 0.187586 0.125236 0.211627 1Cu 2py 0.147770 -0.010091 -0.068672 -0.010159 -0.055323 0.077328 1Cu 3pz -0.291991 -0.001031 -0.147533 0.152693 0.189179 0.044616 1Cu 3px -0.179882 -0.017942 0.427456 -0.330240 -0.217697 -0.355489 1Cu 3py -0.265662 0.013336 0.124155 0.023499 0.104479 -0.137159 1Cu 1dz2 -0.004464 -0.019595 0.017596 0.028556 -0.089928 -0.001616 1Cu 1dxz -0.036040 -0.001287 0.035544 0.000820 -0.042371 -0.025029 1Cu 1dyz 0.013022 0.111060 0.005645 -0.013344 0.011920 -0.000854 1Cu 1dx2y2 -0.030838 -0.005479 -0.048440 0.080861 -0.013461 0.027248 1Cu 1dxy -0.028275 0.039199 -0.000189 0.014662 0.001840 -0.004143 1Cu 2dz2 -0.015369 0.055306 -0.023811 -0.041041 0.088960 0.001300 1Cu 2dxz 0.034670 -0.002612 -0.045100 -0.012851 0.034926 0.026571 1Cu 2dyz -0.056959 -0.025468 -0.005240 0.006393 -0.008899 0.000922 1Cu 2dx2y2 0.022681 0.018647 0.063513 -0.065480 0.028446 -0.029247 1Cu 2dxy 0.008129 -0.003984 0.008693 -0.008179 0.008331 0.003117 1Cu 3dz2 0.117689 -0.186071 0.029124 0.058945 0.055778 0.009396 1Cu 3dxz 0.014645 0.019884 0.040120 0.067605 0.056700 0.014382 1Cu 3dyz 0.349004 -0.551244 -0.003758 0.033714 -0.016696 0.006015 1Cu 3dx2y2 0.086945 -0.066021 -0.065003 -0.126176 -0.082132 -0.014472 1Cu 3dxy 0.191376 -0.225336 -0.053330 -0.046854 -0.068892 0.004532 1Cu 4pz 0.766044 0.063380 0.256747 -0.327571 -0.438616 0.104640 1Cu 4px 0.416583 0.041577 -0.761920 0.711476 0.455786 0.135787 1Cu 4py 0.861683 -0.033480 -0.239460 -0.147229 -0.434056 0.172398 1Cu 4dz2 -0.685934 -0.665052 -0.046592 0.420690 0.189577 -0.225443 1Cu 4dxz 0.350792 0.279770 -0.039234 0.428360 -0.006850 -0.235876 1Cu 4dyz -0.806649 -1.759110 -0.043379 -0.243216 0.646070 -0.185642 1Cu 4dx2y2 -0.620380 -0.248584 0.122866 -0.414870 -0.482581 0.283334 1Cu 4dxy -0.611108 -0.711927 0.004441 -0.326252 -0.020773 0.074003 1Cu 1f0 0.003156 -0.000107 0.003179 -0.000186 0.000033 0.000035 1Cu 1f+1 -0.003587 0.001029 -0.002565 0.001225 0.000068 -0.001394 1Cu 1f-1 -0.007988 -0.004148 -0.000921 0.003205 0.004926 -0.002753 1Cu 1f+2 0.009552 0.000754 -0.003560 -0.000368 -0.002818 0.001050 1Cu 1f-2 -0.006635 0.002003 -0.001520 0.001041 0.002344 -0.001257 1Cu 1f+3 -0.003831 -0.000496 -0.004764 0.000881 0.001907 -0.001268 1Cu 1f-3 0.002986 -0.001255 -0.003270 -0.000173 0.000359 -0.000418 2C 1s -0.002192 0.002146 -0.000497 -0.002819 -0.005268 -0.002095 2C 2s -0.009067 0.007679 -0.001005 -0.010304 -0.013115 -0.004010 2C 3s 0.393177 -0.232073 -0.065651 0.259655 -0.222745 -0.376803 2C 4s -1.874426 1.103273 0.404916 -1.268892 1.582859 1.790943 2C 5s 0.133953 0.720919 -0.079374 0.124746 -1.195105 0.608754 2C 1pz 0.114638 -0.098169 -0.030066 0.019022 -0.062145 -0.143701 2C 1px 0.072133 0.059925 0.015107 -0.017945 -0.021138 -0.005951 2C 1py 0.118975 -0.035956 -0.011950 0.046967 -0.078480 -0.129229 2C 2pz -1.313205 1.068289 0.404700 -0.700999 0.409923 0.672639 2C 2px -0.343837 -0.762053 -0.489523 0.046218 0.089862 0.143069 2C 2py -0.902112 0.447900 0.051523 -1.281641 0.438440 0.654542 2C 3pz -0.006573 0.190671 0.006978 -0.027217 -0.105291 0.135997 2C 3px 0.052847 0.128538 -0.028597 -0.008132 -0.063692 -0.006381 2C 3py 0.030736 0.126114 -0.012485 -0.153497 -0.135049 0.274449 2C 1dz2 0.086260 0.016580 0.033534 0.005078 -0.048974 0.009745 2C 1dxz -0.051879 -0.069702 -0.060600 0.090934 0.031018 -0.055763 2C 1dyz -0.019460 0.005795 0.001513 -0.002163 0.033435 -0.022700 2C 1dx2y2 -0.053560 0.044153 0.013911 -0.111250 0.042311 0.129818 2C 1dxy -0.013081 -0.062816 -0.049106 -0.083589 0.010892 0.067520 2C 2dz2 -0.311457 0.383084 0.119847 -0.375664 0.094172 0.125539 2C 2dxz -0.283146 -0.040521 -0.013571 -0.439330 0.133642 0.125680 2C 2dyz -0.382397 0.037371 -0.095047 -0.226086 0.036343 0.213248 2C 2dx2y2 0.205045 -0.444814 -0.271601 0.519224 -0.159468 -0.216034 2C 2dxy -0.066433 0.307057 0.360625 0.335645 -0.047223 -0.139087 2C 1f0 -0.060449 0.053795 -0.014274 -0.178543 -0.008081 -0.000660 2C 1f+1 -0.062309 -0.023086 0.007713 -0.115964 -0.011621 -0.078736 2C 1f-1 -0.057746 0.022548 -0.006200 -0.070118 -0.002057 0.024486 2C 1f+2 -0.046315 -0.007590 0.006261 -0.081335 0.026466 0.044181 2C 1f-2 0.002156 -0.002437 0.043836 -0.028512 0.004458 0.029230 2C 1f+3 0.045950 0.027993 0.037569 -0.040032 -0.068436 -0.041188 2C 1f-3 0.011796 0.031386 0.015273 0.069488 0.030829 -0.019533 3C 1s 0.003158 -0.000913 0.001835 -0.005530 -0.001337 -0.002904 3C 2s 0.012378 -0.001212 0.004025 -0.014537 -0.006475 -0.005845 3C 3s -0.550243 -0.174434 0.129070 -0.124871 0.334063 -0.447501 3C 4s 2.697436 0.903031 -0.828357 1.069568 -1.796654 2.239704 3C 5s -0.247439 0.118039 0.570768 -1.184441 0.616414 0.287154 3C 1pz -0.123812 -0.006694 0.022313 -0.049078 0.063912 -0.136726 3C 1px -0.082486 -0.097064 0.030415 -0.014008 0.046761 -0.085132 3C 1py 0.183203 0.035686 -0.038201 0.053348 -0.031802 0.150719 3C 2pz 0.819281 -0.016416 -0.036213 0.069785 -1.214742 0.780378 3C 2px 0.747864 1.139282 -0.620495 -0.081638 -0.691239 0.367045 3C 2py -2.015043 -0.251439 0.268385 -0.178162 0.830361 -0.848216 3C 3pz -0.176024 0.141017 0.044780 -0.158677 -0.034924 0.222401 3C 3px 0.066118 -0.049232 -0.010832 -0.096571 -0.054809 0.136119 3C 3py -0.056032 -0.110549 -0.093197 0.128152 -0.037842 -0.060015 3C 1dz2 0.045298 -0.056575 0.027646 0.018735 0.063624 -0.109825 3C 1dxz 0.050687 0.042495 -0.026744 0.015518 0.085339 -0.108378 3C 1dyz -0.026188 0.035874 -0.028943 -0.006356 0.059563 -0.037864 3C 1dx2y2 -0.007140 0.066649 -0.042263 -0.008205 -0.083130 0.064226 3C 1dxy 0.086028 -0.031107 0.047757 -0.007645 -0.029622 0.064774 3C 2dz2 -0.253730 0.290913 -0.241367 -0.007720 -0.124685 0.086323 3C 2dxz 0.168024 -0.261380 0.255120 -0.014425 -0.522951 0.327969 3C 2dyz -0.517814 -0.063771 0.085304 -0.004865 0.029738 -0.111012 3C 2dx2y2 -0.327239 -0.168479 0.194545 0.017867 0.636446 -0.284631 3C 2dxy -0.435768 -0.442402 0.205204 0.071163 0.309616 -0.185453 3C 1f0 -0.027164 0.035346 -0.026744 0.034765 0.043808 -0.036733 3C 1f+1 0.065830 -0.037944 0.001629 0.077270 0.078755 0.004895 3C 1f-1 -0.049137 0.024708 0.020291 -0.007043 -0.118234 0.061947 3C 1f+2 -0.092297 -0.021106 0.052333 0.015790 0.070024 -0.039561 3C 1f-2 -0.009279 -0.004904 -0.022495 -0.010752 -0.035642 0.040149 3C 1f+3 -0.009082 0.045070 0.012972 -0.013411 -0.046982 -0.013999 3C 1f-3 -0.041497 0.018267 0.019101 0.086863 0.152344 0.064277 4C 1s 0.006488 -0.001719 0.000335 0.001783 -0.001204 0.000041 4C 2s 0.025840 -0.007365 0.000287 0.006038 -0.007049 -0.004209 4C 3s -0.760987 0.313056 0.044814 -0.437050 0.062134 0.438031 4C 4s 3.340232 -1.577190 -0.285416 2.371055 -0.144066 -1.348840 4C 5s 1.694798 -0.619542 -0.041653 0.653661 0.028861 0.204377 4C 1pz 0.040722 -0.076668 -0.010925 0.080245 -0.115453 -0.041492 4C 1px -0.049811 0.086864 -0.057568 0.035092 -0.005002 -0.008999 4C 1py 0.030624 -0.015987 -0.030648 0.011107 -0.036988 -0.032863 4C 2pz -0.878484 0.856183 0.070569 -0.876835 0.868302 0.638018 4C 2px 0.042187 -0.563012 0.651069 -0.146492 0.098634 0.025656 4C 2py -0.551272 0.286966 0.300898 -0.382147 0.427552 0.377988 4C 3pz 0.976415 0.414175 -0.223256 -0.164996 -0.653931 0.701667 4C 3px -0.004531 -0.209604 0.321808 -0.019815 -0.032008 0.073213 4C 3py 0.645404 0.294302 0.065851 0.349685 -0.340006 0.338532 4C 1dz2 0.146173 0.023698 0.099072 0.198010 -0.099984 -0.116171 4C 1dxz 0.058128 -0.074639 -0.149217 0.113744 -0.011031 -0.051965 4C 1dyz -0.154623 0.007811 -0.044444 -0.279802 0.010422 0.029872 4C 1dx2y2 0.065749 -0.081759 -0.061168 0.145724 -0.003447 0.077783 4C 1dxy 0.026168 0.105423 0.031300 -0.036085 -0.065151 0.028702 4C 2dz2 0.203562 0.091514 -0.189364 0.048300 -0.247118 -0.040843 4C 2dxz -0.045105 -0.625168 0.108833 0.100993 -0.205762 -0.040654 4C 2dyz 0.752108 -0.169348 0.045576 0.559670 -0.250413 -0.303160 4C 2dx2y2 -0.100366 0.260838 0.226231 -0.151315 0.227509 -0.229335 4C 2dxy -0.026740 -0.893029 -0.286144 0.107023 0.171011 -0.182431 4C 1f0 0.006430 0.029484 0.034168 -0.075611 -0.032918 0.079137 4C 1f+1 -0.043605 0.001764 -0.017952 -0.022737 -0.058144 0.140639 4C 1f-1 0.014179 0.042736 0.013246 -0.106807 -0.081861 -0.059889 4C 1f+2 0.050831 -0.002076 -0.017662 -0.010577 0.028889 -0.098931 4C 1f-2 -0.038660 -0.078110 -0.075349 -0.108070 0.054879 -0.046306 4C 1f+3 -0.066976 0.039433 -0.009117 0.079825 -0.034744 -0.008978 4C 1f-3 -0.054718 0.048309 -0.002704 -0.087559 0.079684 0.121676 5C 1s -0.005010 -0.001076 0.001061 -0.000563 0.002018 -0.000583 5C 2s -0.024548 -0.004605 0.004864 -0.004504 0.008232 -0.007178 5C 3s 0.878238 0.317785 -0.079943 -0.096707 -0.488047 0.510397 5C 4s -4.024253 -1.549596 0.285538 0.633428 2.606519 -1.672541 5C 5s -1.873644 -0.489141 -0.319396 0.385303 0.728757 0.072268 5C 1pz -0.087898 0.018121 0.048379 -0.023775 0.024061 -0.042918 5C 1px -0.029551 -0.091629 -0.039957 -0.038996 0.020085 -0.017537 5C 1py 0.074930 0.016063 -0.061819 0.083571 -0.113840 0.064960 5C 2pz 0.847608 -0.093390 -0.495673 0.261119 -0.449140 0.477179 5C 2px 0.732385 0.700684 0.452946 0.157814 -0.443631 0.352659 5C 2py -1.309975 -0.126866 0.631226 -0.563355 1.080031 -0.832102 5C 3pz -0.590933 -0.158646 0.019850 -0.154428 0.531213 0.100071 5C 3px -0.175364 0.333021 0.435184 -0.247870 0.063148 0.168864 5C 3py 1.554060 -0.159728 -0.131118 0.606899 -0.305256 -0.412752 5C 1dz2 -0.012449 0.047669 -0.028189 -0.008578 -0.168827 0.013063 5C 1dxz 0.082843 -0.139006 0.056435 -0.006091 -0.146454 0.022444 5C 1dyz -0.069709 -0.026643 -0.060505 0.092679 0.250459 -0.075071 5C 1dx2y2 0.013487 0.036956 -0.055295 -0.009806 -0.175243 0.149966 5C 1dxy -0.009277 -0.100779 0.170123 0.060900 0.045646 0.093654 5C 2dz2 0.202969 -0.340167 0.154667 0.005372 0.023738 0.229708 5C 2dxz -0.258288 0.743292 -0.159433 -0.215943 0.266036 -0.052212 5C 2dyz 0.851268 0.533325 -0.061149 -0.072377 -0.588356 0.416158 5C 2dx2y2 0.381592 0.442948 -0.150948 0.289205 -0.235174 0.041060 5C 2dxy 0.407891 -0.349910 -0.364768 0.119163 -0.250598 0.065732 5C 1f0 -0.024947 0.046819 -0.002803 0.092666 0.009276 0.120021 5C 1f+1 0.075401 0.005793 -0.012534 0.027225 -0.124693 0.093070 5C 1f-1 -0.111061 0.066426 -0.030409 -0.014567 -0.083360 -0.000866 5C 1f+2 0.060368 -0.020040 -0.047883 0.022366 0.129983 0.043693 5C 1f-2 -0.076587 -0.097475 0.028698 0.053438 0.027964 -0.065828 5C 1f+3 -0.067579 0.039120 -0.014815 -0.036621 -0.023398 0.080491 5C 1f-3 -0.100486 0.009557 -0.046176 0.095434 0.015354 -0.150770 6C 1s -0.004859 0.001216 -0.000731 -0.000381 0.002238 -0.000748 6C 2s -0.023901 0.004771 -0.003576 -0.003870 0.008990 -0.007751 6C 3s 0.861243 -0.294201 0.054059 -0.103780 -0.495315 0.541261 6C 4s -3.924202 1.420824 -0.205416 0.652839 2.626606 -1.769358 6C 5s -1.785499 0.402238 0.311230 0.370124 0.709934 0.030147 6C 1pz 0.085963 0.019078 0.046157 0.022965 -0.024505 0.042005 6C 1px 0.020910 -0.092518 -0.041533 0.041519 -0.019677 0.013637 6C 1py -0.074499 0.011556 -0.061775 -0.082573 0.114829 -0.058776 6C 2pz -0.813494 -0.099026 -0.466760 -0.252047 0.456126 -0.451977 6C 2px -0.680483 0.714996 0.480463 -0.173655 0.447751 -0.310515 6C 2py 1.258615 -0.110046 0.593429 0.552406 -1.092253 0.771102 6C 3pz 0.670379 -0.045982 0.026032 0.154046 -0.536916 -0.120422 6C 3px 0.202220 0.391891 0.437093 0.235814 -0.060974 -0.160386 6C 3py -1.595683 -0.327710 -0.135599 -0.604684 0.309298 0.410374 6C 1dz2 -0.013285 -0.050436 0.031093 -0.010079 -0.170280 0.007335 6C 1dxz 0.077711 0.129744 -0.059488 -0.004056 -0.145755 0.002302 6C 1dyz -0.066470 0.029615 0.057945 0.090745 0.248528 -0.069937 6C 1dx2y2 0.018477 -0.037665 0.057212 -0.009370 -0.173236 0.153794 6C 1dxy -0.010645 0.099069 -0.172201 0.061081 0.044031 0.089868 6C 2dz2 0.212984 0.357499 -0.159067 0.000767 0.025052 0.252957 6C 2dxz -0.250031 -0.716747 0.169457 -0.208931 0.267219 -0.013698 6C 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-0.058473 -0.073256 -0.125340 32O 1dz2 0.004160 0.004274 -0.001149 -0.004085 -0.002139 0.004629 32O 1dxz -0.004634 -0.002730 -0.000981 -0.004639 -0.000669 0.001885 32O 1dyz -0.001485 0.007097 -0.000202 -0.000057 -0.000673 0.000378 32O 1dx2y2 0.002773 -0.000371 -0.000194 0.003965 0.003248 -0.003482 32O 1dxy -0.004474 0.002613 0.000242 0.002347 0.002699 -0.002154 32O 2dz2 -0.035150 -0.071390 0.010276 0.019097 0.005177 -0.032062 32O 2dxz -0.081453 0.076149 0.003751 0.034765 -0.003258 -0.022630 32O 2dyz -0.049503 -0.130871 0.037460 -0.016986 0.029538 -0.060681 32O 2dx2y2 0.032887 0.036179 -0.018698 0.035216 0.011193 0.006544 32O 2dxy -0.041053 -0.037314 -0.087535 -0.034048 0.018858 0.102351 32O 1f0 -0.006673 0.001190 0.005244 0.005056 0.003166 -0.006521 32O 1f+1 0.003060 0.002156 -0.003216 -0.002693 -0.002688 0.003305 32O 1f-1 -0.012174 -0.007253 0.011946 0.003040 0.003384 -0.011701 32O 1f+2 0.005403 0.001559 -0.001577 -0.001222 0.000283 0.003208 32O 1f-2 0.001794 0.007292 0.009003 0.003570 -0.002148 -0.007240 32O 1f+3 0.003124 0.001148 0.002371 0.003865 0.003898 -0.002643 32O 1f-3 -0.003413 -0.004222 0.001038 -0.003697 0.001811 -0.001841 33O 1s -0.002400 -0.001252 0.011883 -0.009177 0.000142 0.016230 33O 2s -0.008657 0.001080 0.043571 -0.029715 0.000151 0.055871 33O 3s 0.076022 -0.108100 -0.326104 0.191643 0.014460 -0.435615 33O 4s -0.176675 0.912382 0.639585 -0.132817 -0.070269 0.936184 33O 5s -0.290973 -1.123461 -1.226689 -0.595576 -0.737240 -0.706321 33O 1pz 0.070657 -0.096055 0.073232 -0.075756 0.083883 0.045872 33O 1px 0.059217 -0.177089 -0.177607 -0.042456 0.045395 -0.021039 33O 1py -0.159571 -0.040044 0.091383 0.143265 -0.134725 0.051768 33O 2pz -0.137002 0.313740 -0.090330 0.084980 -0.221627 0.068596 33O 2px -0.034549 0.056020 0.264737 0.074747 0.028543 -0.105201 33O 2py 0.312605 0.011752 -0.207846 -0.165603 0.118825 -0.084351 33O 3pz -0.337409 0.368607 -0.138626 -0.341953 0.251713 -0.186854 33O 3px 0.479165 -0.411943 0.247803 0.134120 0.186495 0.422327 33O 3py -0.316098 -0.115937 -0.051559 0.404189 -0.117093 0.041228 33O 1dz2 -0.004571 -0.005647 0.004486 -0.001212 0.001773 0.003349 33O 1dxz 0.004370 0.009273 0.006506 0.000231 -0.001670 -0.001735 33O 1dyz -0.004998 -0.010088 -0.005534 -0.004076 0.000155 -0.001437 33O 1dx2y2 0.003234 -0.004259 -0.007423 0.002321 0.004415 -0.002471 33O 1dxy -0.001556 0.003396 -0.002424 -0.002935 -0.003881 -0.003780 33O 2dz2 0.039128 -0.126826 0.009984 -0.093810 -0.017054 0.001490 33O 2dxz 0.032673 0.005656 0.008815 0.012053 0.026863 0.041481 33O 2dyz 0.018096 -0.306452 -0.138371 -0.029886 -0.099198 0.006459 33O 2dx2y2 -0.038820 0.096057 0.029757 0.042210 0.065409 -0.015031 33O 2dxy -0.071937 0.093003 0.057370 -0.069104 0.059084 0.011058 33O 1f0 -0.001073 -0.003172 0.008164 0.001224 0.001624 0.005284 33O 1f+1 0.008945 -0.007333 -0.013862 0.012839 -0.010208 -0.025778 33O 1f-1 -0.011155 -0.007264 -0.002552 0.005222 -0.000547 -0.001334 33O 1f+2 0.000838 0.010152 0.001703 -0.006395 -0.004820 0.011672 33O 1f-2 -0.017651 -0.000657 -0.002451 -0.020244 0.013589 0.001105 33O 1f+3 -0.001776 -0.001711 -0.010134 0.002543 -0.012523 -0.006558 33O 1f-3 -0.006993 0.012920 0.009578 -0.023216 0.004892 -0.006604 34O 1s 0.000414 -0.000255 -0.013171 -0.003226 -0.006471 0.017075 34O 2s 0.001340 0.004415 -0.047684 -0.011275 -0.019831 0.058684 34O 3s -0.019351 -0.121422 0.353976 0.099466 0.117031 -0.459903 34O 4s -0.047721 0.838523 -0.657547 -0.256530 -0.010760 1.020590 34O 5s 0.808267 -1.140115 1.046351 -0.496937 -0.540796 -0.644663 34O 1pz 0.338345 0.116943 -0.126246 -0.128403 0.125008 0.049732 34O 1px 0.088069 0.162750 -0.201070 -0.011845 0.042999 0.040921 34O 1py 0.307096 0.264039 -0.036586 -0.125771 -0.004318 0.003218 34O 2pz -0.520776 -0.275782 0.264032 0.164245 -0.143034 -0.098717 34O 2px -0.035631 -0.038741 0.280805 -0.129429 -0.065122 0.156872 34O 2py -0.498256 -0.433007 0.076296 0.224955 0.012361 -0.056356 34O 3pz 0.114989 0.023769 -0.072161 -0.111611 0.453558 0.094569 34O 3px 0.390922 0.563271 0.269798 -0.080187 -0.170965 -0.307140 34O 3py 0.879130 0.048250 -0.075034 -0.181534 -0.003507 0.022526 34O 1dz2 0.000302 0.008719 -0.003036 -0.005553 0.001173 0.000838 34O 1dxz -0.002896 -0.008027 -0.000213 -0.000027 -0.000998 0.003302 34O 1dyz -0.005121 0.006955 -0.007195 0.003909 0.006475 0.002934 34O 1dx2y2 0.000918 -0.008789 0.009472 0.001933 -0.002083 0.001348 34O 1dxy -0.002478 0.007941 0.003572 0.003115 0.003124 -0.006056 34O 2dz2 -0.033555 0.047968 0.002796 -0.047859 0.006981 0.020231 34O 2dxz 0.046786 -0.195487 0.091404 -0.083873 0.017167 0.012640 34O 2dyz -0.155713 0.173179 -0.073905 0.050061 0.073108 -0.016861 34O 2dx2y2 0.025349 0.060533 0.005190 -0.009161 0.037336 -0.012679 34O 2dxy 0.089587 0.178058 -0.015567 0.042595 0.029426 0.053514 34O 1f0 -0.005941 0.017064 -0.009297 -0.004706 -0.016654 -0.002440 34O 1f+1 0.003629 0.001742 -0.001664 0.008839 -0.013966 -0.005426 34O 1f-1 -0.008236 0.004942 -0.009087 0.003138 0.003712 0.006487 34O 1f+2 -0.008288 -0.004365 -0.001942 0.001743 0.022232 -0.001666 34O 1f-2 -0.001542 0.002923 0.000205 0.007110 -0.003373 0.007962 34O 1f+3 -0.012890 -0.007544 -0.008152 0.004884 0.005868 -0.003163 34O 1f-3 0.009009 0.004739 -0.015386 0.005381 -0.011856 0.027290 35O 1s -0.004874 -0.003015 -0.013819 -0.004375 0.002268 0.013832 35O 2s -0.015332 -0.014058 -0.049039 -0.013439 0.006300 0.046671 35O 3s 0.088141 0.190482 0.351549 0.091080 -0.008119 -0.370952 35O 4s 0.156886 -0.888528 -0.584144 -0.081483 -0.211598 0.919834 35O 5s -1.530033 0.300665 1.144162 -0.687242 -0.133040 -0.619564 35O 1pz 0.053181 0.225533 0.062237 -0.119447 0.086083 0.008427 35O 1px 0.019701 -0.023577 -0.111228 -0.023354 0.100893 -0.006275 35O 1py -0.154001 -0.155455 -0.225536 0.198084 -0.169266 -0.002763 35O 2pz -0.116511 -0.347427 -0.083202 0.203222 -0.152612 -0.009916 35O 2px -0.066339 -0.290238 0.149410 -0.036654 -0.283886 0.219560 35O 2py 0.175623 0.179037 0.417424 -0.301356 0.205567 0.124735 35O 3pz 0.674252 0.024836 0.040926 -0.342116 -0.073140 0.097793 35O 3px -0.509463 -0.844081 0.296006 -0.456306 0.158914 -0.424742 35O 3py -0.148747 -0.440313 0.054178 0.139048 -0.285709 -0.035519 35O 1dz2 0.005650 -0.002150 -0.003577 0.000406 -0.001659 -0.003661 35O 1dxz 0.004440 0.000625 -0.008643 0.001346 -0.001820 0.008459 35O 1dyz -0.001681 0.005887 0.002972 -0.006961 -0.003255 0.002621 35O 1dx2y2 -0.000147 0.000423 0.002861 0.001010 0.001576 -0.000885 35O 1dxy 0.006131 0.011238 0.004918 -0.003310 0.003937 0.006960 35O 2dz2 -0.034293 0.079133 -0.001755 0.012126 0.056316 0.003485 35O 2dxz 0.015990 0.109525 0.015188 -0.027478 -0.022163 -0.042404 35O 2dyz -0.170189 0.173800 0.068445 -0.068309 -0.000387 -0.008551 35O 2dx2y2 0.077610 -0.150064 -0.078767 -0.009103 0.017485 -0.057346 35O 2dxy -0.062581 0.089811 0.061000 -0.013947 0.004979 0.021782 35O 1f0 0.007844 0.002461 0.008544 0.004012 -0.005451 -0.009067 35O 1f+1 0.013123 0.008706 -0.004140 0.007777 -0.009130 -0.011730 35O 1f-1 0.008897 0.012151 0.005062 -0.007228 -0.008041 -0.002796 35O 1f+2 -0.009318 -0.004181 -0.010676 0.005192 0.008328 0.010467 35O 1f-2 0.000102 -0.002510 -0.011089 -0.002430 0.001603 0.007475 35O 1f+3 0.003548 0.017635 0.003934 0.026001 0.005487 0.006111 35O 1f-3 0.002683 0.003683 -0.003025 -0.008394 0.009699 -0.011317 456 457 458 459 460 461 2.97343 2.97959 2.98337 2.98410 2.99272 3.00678 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.010509 0.000698 -0.009556 0.000340 -0.000945 0.007102 0Cu 2s -0.000619 0.000431 0.000168 0.002695 -0.000466 0.005683 0Cu 3s -0.144482 0.010310 -0.130066 0.008949 -0.013733 0.106148 0Cu 4s 0.165644 -0.012049 0.147914 -0.049258 0.017361 -0.196280 0Cu 5s -0.335426 0.025411 -0.294388 -0.053842 -0.125233 0.645210 0Cu 6s -0.384856 -0.001965 -0.267007 0.253644 0.133723 0.060997 0Cu 1pz -0.019604 -0.023441 -0.015840 0.003114 -0.032669 0.004409 0Cu 1px 0.046036 -0.009903 0.057802 -0.003239 -0.009423 -0.011702 0Cu 1py 0.031897 -0.004123 -0.000626 -0.022718 -0.004020 0.016984 0Cu 2pz 0.076588 0.092560 0.063634 -0.013915 0.130266 -0.017100 0Cu 2px -0.182707 0.039332 -0.228697 0.011792 0.037206 0.046008 0Cu 2py -0.125045 0.015193 0.003643 0.089707 0.018376 -0.068359 0Cu 3pz -0.136165 -0.164548 -0.124082 0.037048 -0.249420 0.030922 0Cu 3px 0.341039 -0.070180 0.422396 -0.018958 -0.071223 -0.086767 0Cu 3py 0.215769 -0.021996 -0.013379 -0.166604 -0.049608 0.135918 0Cu 1dz2 0.000295 0.013612 0.001982 0.001952 -0.016059 -0.025731 0Cu 1dxz 0.013735 0.012312 -0.029299 -0.026272 0.022884 -0.023768 0Cu 1dyz 0.020585 -0.013046 0.013268 -0.010159 0.008128 -0.000418 0Cu 1dx2y2 0.038546 -0.002613 0.018236 0.010861 -0.003628 0.049182 0Cu 1dxy -0.024002 0.029056 -0.028206 0.027373 0.029773 0.012505 0Cu 2dz2 -0.005311 -0.014791 -0.006539 -0.001291 0.016082 0.025787 0Cu 2dxz -0.017899 -0.016445 0.016661 0.026315 -0.022892 0.028197 0Cu 2dyz -0.014982 0.008490 -0.011638 0.011643 -0.009539 -0.003502 0Cu 2dx2y2 -0.026751 0.000738 -0.000303 -0.010855 0.004108 -0.056598 0Cu 2dxy 0.036670 -0.025446 0.037937 -0.027346 -0.030724 -0.016900 0Cu 3dz2 0.034450 -0.009807 0.015588 0.009682 0.014658 0.062209 0Cu 3dxz -0.014258 0.016757 0.101943 0.031367 -0.028309 0.040182 0Cu 3dyz -0.037364 0.055607 -0.013098 0.004888 -0.012373 0.038066 0Cu 3dx2y2 -0.097451 0.023353 -0.112227 -0.029178 -0.003782 -0.068418 0Cu 3dxy -0.047659 -0.062743 -0.011911 -0.043982 -0.019259 -0.012218 0Cu 4pz 0.463728 0.187139 0.189539 0.029621 0.653500 -0.154156 0Cu 4px -0.654230 0.014650 -0.902449 0.337940 0.334613 0.351547 0Cu 4py -0.277513 0.234155 -0.073178 0.514539 -0.138646 -0.330946 0Cu 4dz2 0.063080 0.228921 0.289618 -0.382744 -0.292791 0.011474 0Cu 4dxz 0.421100 -0.231734 0.446645 0.163863 0.140918 -0.155738 0Cu 4dyz 0.036121 0.253655 0.182948 -0.149161 0.244080 -0.084113 0Cu 4dx2y2 -0.488972 -0.166191 -0.536675 0.338824 0.435470 -0.158285 0Cu 4dxy 0.104191 0.143086 -0.310750 0.351929 -0.426568 -0.426318 0Cu 1f0 0.002841 0.003392 0.001199 -0.002592 -0.003911 -0.001168 0Cu 1f+1 -0.001424 -0.000669 -0.003154 -0.000478 -0.003622 0.003063 0Cu 1f-1 0.003329 -0.000110 -0.005059 0.002754 -0.007090 0.001672 0Cu 1f+2 -0.006222 0.004107 -0.003348 -0.002121 0.002259 0.004619 0Cu 1f-2 -0.000831 0.002646 -0.004414 -0.001217 -0.003262 0.004051 0Cu 1f+3 -0.002518 -0.002771 -0.004105 0.003934 -0.000992 0.002447 0Cu 1f-3 -0.001132 0.001674 -0.002728 -0.002148 -0.000011 0.003661 1Cu 1s 0.010551 0.000262 0.009747 0.002332 -0.001953 0.006634 1Cu 2s 0.001044 0.000202 -0.000013 0.002612 -0.000604 0.005664 1Cu 3s 0.145750 0.003904 0.132978 0.035996 -0.027725 0.099738 1Cu 4s -0.171431 -0.007105 -0.149242 -0.079512 0.033858 -0.189227 1Cu 5s 0.365899 0.051898 0.371960 0.012853 -0.155536 0.626089 1Cu 6s 0.379824 -0.026556 0.191599 0.293647 0.101326 0.034464 1Cu 1pz -0.017166 -0.029266 -0.013617 -0.007946 0.029899 -0.002515 1Cu 1px 0.045588 -0.006994 0.056470 0.015561 0.003063 0.008868 1Cu 1py 0.031958 -0.001510 -0.004851 0.019991 0.002324 -0.016254 1Cu 2pz 0.067101 0.115705 0.054482 0.033229 -0.119564 0.009620 1Cu 2px -0.181013 0.028101 -0.223710 -0.060566 -0.012019 -0.034812 1Cu 2py -0.125519 0.004937 0.020274 -0.078951 -0.011883 0.065594 1Cu 3pz -0.119675 -0.207763 -0.104474 -0.073623 0.232449 -0.017450 1Cu 3px 0.338810 -0.053920 0.413839 0.108958 0.024979 0.066178 1Cu 3py 0.218368 -0.003633 -0.044350 0.147591 0.039188 -0.131922 1Cu 1dz2 -0.000752 -0.010812 -0.003731 0.003761 -0.019046 -0.025610 1Cu 1dxz -0.013049 -0.014374 0.035174 -0.018792 0.020896 -0.024661 1Cu 1dyz -0.020684 0.011593 -0.011190 -0.011493 0.010616 0.000155 1Cu 1dx2y2 -0.037599 0.000665 -0.018932 0.008390 -0.001167 0.050084 1Cu 1dxy 0.026420 -0.028868 0.023682 0.032040 0.024160 0.012419 1Cu 2dz2 0.005454 0.011744 0.007582 -0.002419 0.018945 0.025940 1Cu 2dxz 0.016844 0.018416 -0.023936 0.022037 -0.021411 0.028924 1Cu 2dyz 0.016112 -0.007797 0.009371 0.013304 -0.012341 -0.004334 1Cu 2dx2y2 0.027310 0.001276 0.002595 -0.012128 0.002710 -0.057684 1Cu 2dxy -0.038864 0.025603 -0.033123 -0.034428 -0.025369 -0.016644 1Cu 3dz2 -0.030760 0.008735 -0.011387 0.006840 0.018500 0.060717 1Cu 3dxz 0.015369 -0.011958 -0.102490 0.005726 -0.025324 0.043119 1Cu 3dyz 0.034435 -0.047681 0.014276 0.003658 -0.017506 0.038773 1Cu 3dx2y2 0.089312 -0.021339 0.107989 -0.008745 -0.013635 -0.070209 1Cu 3dxy 0.043241 0.062476 0.018274 -0.038608 -0.012193 -0.013669 1Cu 4pz 0.411010 0.299359 0.163500 0.015810 -0.644432 0.133090 1Cu 4px -0.674316 0.078847 -0.814709 -0.528026 -0.252178 -0.307977 1Cu 4py -0.286474 0.178261 0.045639 -0.494552 0.184745 0.327906 1Cu 4dz2 -0.081666 -0.173301 -0.206917 -0.457154 -0.288860 0.021584 1Cu 4dxz -0.403927 0.241425 -0.442142 0.089369 0.197878 -0.143651 1Cu 4dyz -0.057212 -0.310618 -0.153418 -0.198787 0.216611 -0.074894 1Cu 4dx2y2 0.494544 0.067215 0.433423 0.428724 0.402117 -0.191062 1Cu 4dxy -0.105823 -0.154825 0.177774 0.389900 -0.448474 -0.431286 1Cu 1f0 0.003026 0.003559 0.000801 0.003058 0.004120 0.000893 1Cu 1f+1 -0.001248 -0.000997 -0.003064 -0.000190 0.003769 -0.002904 1Cu 1f-1 0.003604 -0.000279 -0.004195 -0.003930 0.007523 -0.001607 1Cu 1f+2 -0.006286 0.004746 -0.003782 0.001801 -0.001505 -0.004674 1Cu 1f-2 -0.000726 0.002834 -0.004668 0.000468 0.003837 -0.004072 1Cu 1f+3 -0.002556 -0.003275 -0.003150 -0.005079 0.001151 -0.002154 1Cu 1f-3 -0.001003 0.001951 -0.003135 0.001558 0.000402 -0.003618 2C 1s -0.000558 0.009281 0.003320 0.008261 -0.005061 0.006090 2C 2s -0.000287 0.020219 0.010131 0.020532 -0.013958 0.016715 2C 3s -0.247313 0.643208 -0.086580 0.347297 -0.035843 0.210006 2C 4s 0.996813 -4.090585 0.326586 -2.502201 0.411063 -1.550882 2C 5s 0.472838 1.695706 -0.086397 1.560834 -0.427868 2.045471 2C 1pz -0.097700 0.181425 -0.009471 0.094193 -0.009455 0.012301 2C 1px 0.012485 0.033343 0.035169 0.000031 -0.044590 0.005753 2C 1py -0.069245 0.186569 -0.020093 0.075452 -0.035499 0.035501 2C 2pz 0.426821 -1.282410 0.469439 -0.847613 0.015783 -0.459136 2C 2px -0.128843 -0.261897 -0.353848 0.073653 -0.312220 -0.188694 2C 2py 0.225961 -1.887956 0.388859 -0.804476 -0.170359 -0.354476 2C 3pz 0.127522 0.216912 -0.116396 0.171131 -0.115269 0.277251 2C 3px 0.173130 0.139638 0.152866 0.066799 0.107486 0.128031 2C 3py 0.150776 -0.030834 0.105335 0.071290 -0.016513 0.230187 2C 1dz2 0.004317 0.016375 0.043148 -0.049045 0.025259 0.024628 2C 1dxz -0.031862 0.077081 -0.080132 0.101996 -0.043045 -0.083921 2C 1dyz 0.002310 -0.006547 -0.010478 0.014142 -0.036978 -0.049362 2C 1dx2y2 0.054478 -0.176321 0.028300 -0.022901 -0.012734 -0.125255 2C 1dxy 0.018281 -0.116591 0.031388 -0.032191 0.049379 -0.030688 2C 2dz2 0.082024 -0.424304 0.178650 -0.236892 -0.080083 -0.081216 2C 2dxz -0.025865 -0.637131 0.099844 -0.235830 0.003060 0.007264 2C 2dyz 0.078212 -0.281277 0.069505 -0.145999 -0.087055 -0.197984 2C 2dx2y2 -0.092842 0.669659 -0.291690 0.314518 -0.026626 0.092564 2C 2dxy 0.055367 0.461816 -0.023403 0.054712 0.138867 -0.082866 2C 1f0 -0.005126 -0.156250 0.063085 -0.046758 -0.023577 0.027849 2C 1f+1 -0.066278 -0.062462 0.034115 -0.043951 -0.034988 0.026407 2C 1f-1 0.000828 -0.036584 -0.020131 0.006091 -0.083403 -0.120072 2C 1f+2 0.012044 -0.115808 -0.014476 -0.029261 -0.004319 0.013266 2C 1f-2 0.061924 -0.029542 0.074568 -0.109990 0.142796 -0.012908 2C 1f+3 0.008051 0.103099 0.090901 -0.002634 0.090714 0.016765 2C 1f-3 -0.014003 -0.004983 -0.008823 -0.015952 0.026918 0.031628 3C 1s 0.003091 0.002966 -0.009260 0.005628 0.002304 0.009385 3C 2s 0.003611 0.007549 -0.022998 0.013947 0.005958 0.025542 3C 3s 0.572661 0.188129 -0.317432 0.236921 -0.013279 0.209342 3C 4s -3.319845 -0.852013 2.338525 -1.704243 -0.080584 -1.734780 3C 5s 0.976710 -0.424276 -1.502070 1.161998 0.575122 2.231195 3C 1pz 0.128294 0.054203 -0.094986 0.025118 0.006878 0.046802 3C 1px 0.111449 0.027977 -0.005940 0.053147 -0.033676 -0.005684 3C 1py -0.143614 -0.084426 0.100728 -0.058056 -0.013487 -0.020991 3C 2pz -1.596832 -0.074115 0.906208 -0.586951 -0.037281 -0.244023 3C 2px -0.823413 0.077975 0.005680 -0.038654 0.368085 -0.205451 3C 2py 1.286649 0.185434 -0.532321 0.554622 -0.090131 0.312829 3C 3pz -0.087346 -0.051331 -0.074648 0.095846 0.098035 0.175263 3C 3px 0.047010 -0.071236 0.098697 -0.044909 0.044088 0.177501 3C 3py -0.104049 0.176168 0.251356 -0.134805 -0.089008 -0.296599 3C 1dz2 0.110463 0.011472 -0.040443 0.026576 -0.019947 0.082769 3C 1dxz 0.108363 0.035971 -0.072465 -0.022523 -0.029731 0.093627 3C 1dyz 0.054458 0.001080 -0.032913 0.018153 0.049427 0.026328 3C 1dx2y2 -0.096498 -0.010765 0.034196 -0.012657 0.043494 0.000316 3C 1dxy -0.021193 0.004701 0.041104 -0.036205 -0.123983 -0.000225 3C 2dz2 -0.158957 0.087432 0.076714 0.053650 0.089423 -0.060393 3C 2dxz -0.656932 -0.029403 0.394372 -0.229491 -0.068007 -0.043282 3C 2dyz 0.033910 0.051988 0.026934 0.051053 -0.077655 0.145732 3C 2dx2y2 0.765323 -0.083377 -0.371801 0.175938 -0.044312 0.054193 3C 2dxy 0.342492 -0.035775 0.037164 0.103610 -0.125633 0.038578 3C 1f0 0.019898 0.011238 -0.014144 0.056776 0.009850 0.033387 3C 1f+1 0.014139 -0.018126 0.053018 -0.050047 -0.039964 0.016543 3C 1f-1 -0.187120 0.007924 0.150715 -0.128400 -0.088224 0.056400 3C 1f+2 0.008649 0.024999 0.013071 -0.046632 -0.079620 0.100526 3C 1f-2 -0.003008 -0.027904 0.007455 0.059113 0.048562 -0.015422 3C 1f+3 -0.078324 0.019007 -0.004340 -0.017755 -0.001151 -0.016825 3C 1f-3 0.046236 -0.091544 -0.017968 -0.015683 -0.052955 -0.044920 4C 1s -0.001835 0.007586 0.002735 0.002553 -0.000985 -0.004416 4C 2s -0.007377 0.030247 0.008197 0.012271 -0.004316 -0.010316 4C 3s 0.587182 -0.451158 -0.111488 -0.408279 0.123173 -0.758512 4C 4s -2.212049 1.585923 0.218716 2.051557 -0.346297 4.241515 4C 5s -0.824845 -0.875784 0.079721 -0.116418 0.184330 0.326024 4C 1pz 0.057961 0.248958 -0.033754 0.162754 -0.002023 0.045445 4C 1px -0.073826 0.040816 -0.103281 -0.040800 -0.011444 0.039042 4C 1py -0.003422 0.120709 -0.043629 0.077303 -0.008406 0.046127 4C 2pz -0.200329 -2.408056 0.697776 -1.139724 -0.124347 0.291203 4C 2px -0.012216 -0.595520 0.004740 -0.028721 0.029609 -0.225257 4C 2py -0.106446 -1.522111 0.352695 -0.670012 -0.061444 0.096062 4C 3pz 0.299452 0.458835 0.260634 0.809537 -0.128984 1.490083 4C 3px -0.431944 -0.237395 -0.665880 0.071510 -0.281889 0.197380 4C 3py 0.040485 0.376833 -0.315518 0.543745 -0.169570 0.975360 4C 1dz2 -0.016123 0.346090 0.063121 0.058217 0.136103 -0.011812 4C 1dxz -0.133274 0.069729 -0.132671 0.158858 -0.255768 0.034026 4C 1dyz -0.005738 -0.169946 -0.018157 -0.029977 -0.234653 -0.129496 4C 1dx2y2 0.083870 0.143078 -0.217460 0.098462 -0.206401 -0.220320 4C 1dxy 0.152732 0.122604 0.210977 -0.018032 0.334851 -0.031810 4C 2dz2 0.059737 0.443477 -0.110176 0.320710 -0.202589 0.190986 4C 2dxz 0.237050 0.452772 -0.182799 0.114722 0.433517 -0.413656 4C 2dyz -0.155150 0.803002 0.009843 0.447498 0.302804 0.578123 4C 2dx2y2 -0.389615 -0.619727 0.410701 -0.316476 0.224222 0.653739 4C 2dxy -0.515680 -0.367300 -0.447593 0.167177 -0.505503 0.229573 4C 1f0 0.040456 -0.055770 -0.028276 -0.004845 -0.158069 -0.095298 4C 1f+1 0.152993 0.029032 0.040949 -0.031184 0.163394 -0.182135 4C 1f-1 -0.004439 0.094570 0.071794 0.023176 0.075432 0.005352 4C 1f+2 -0.104968 -0.061937 0.048260 0.005453 0.060038 0.138230 4C 1f-2 -0.071345 -0.011950 -0.055506 0.022109 -0.100708 -0.020790 4C 1f+3 -0.066763 -0.017005 -0.129920 0.041477 -0.168016 -0.037773 4C 1f-3 0.094932 -0.018913 -0.028937 0.022276 -0.020088 -0.147409 5C 1s 0.004894 0.003487 -0.005858 0.001139 0.002967 -0.003065 5C 2s 0.020603 0.012525 -0.021765 0.006731 0.009660 -0.006346 5C 3s -0.422667 -0.582467 0.232835 -0.308369 0.038535 -0.705695 5C 4s 1.788508 2.053634 -0.659993 1.645214 -0.367666 3.849761 5C 5s -0.302282 0.650508 0.838721 -0.157300 -0.328836 -0.330336 5C 1pz 0.095310 -0.018680 -0.037275 0.054427 0.021325 0.037859 5C 1px 0.024083 -0.007920 -0.135928 0.052003 -0.053438 0.028601 5C 1py -0.215457 0.054839 0.112855 -0.093642 -0.018848 -0.079439 5C 2pz -1.109394 0.219322 0.725738 -0.392093 -0.111501 0.128866 5C 2px -0.873146 0.135996 0.300754 -0.296986 0.268753 0.116319 5C 2py 2.118975 -0.433628 -1.215296 0.650127 0.083091 -0.117581 5C 3pz 0.310768 -0.269576 -0.151967 0.293766 0.111062 0.727132 5C 3px -0.038330 0.003442 -0.739301 0.419735 0.190820 0.380345 5C 3py -0.229045 0.141935 0.269007 -0.531624 -0.263884 -1.224076 5C 1dz2 -0.199568 0.080017 0.063892 0.098633 -0.021596 0.048636 5C 1dxz -0.209392 0.124186 0.242276 -0.292479 -0.109164 0.271647 5C 1dyz 0.180485 0.021218 -0.014324 0.067622 -0.006139 0.064031 5C 1dx2y2 -0.155295 -0.096931 0.136651 -0.060310 0.025605 -0.078518 5C 1dxy -0.111378 -0.056440 0.167637 -0.260151 -0.190630 0.130849 5C 2dz2 0.173897 -0.355356 0.115732 -0.251503 -0.040235 -0.431998 5C 2dxz 0.566763 -0.296155 -0.762228 0.524617 0.358221 -0.490424 5C 2dyz -0.652581 -0.251549 0.062735 -0.364539 0.141689 -0.481357 5C 2dx2y2 -0.736612 0.364933 0.206423 -0.187716 0.041721 0.310922 5C 2dxy -0.124025 0.105100 0.261579 0.214550 0.084470 -0.282436 5C 1f0 -0.085729 -0.072206 0.073518 -0.124018 -0.050242 -0.018444 5C 1f+1 0.033235 -0.069228 -0.063981 0.113468 0.063266 -0.142332 5C 1f-1 -0.042891 0.036295 -0.007058 0.059326 0.016635 -0.023852 5C 1f+2 -0.012478 -0.054907 -0.018577 0.026083 0.027643 -0.027087 5C 1f-2 -0.030842 0.081603 0.103209 -0.072956 -0.035292 0.137506 5C 1f+3 -0.043212 -0.069712 0.008084 -0.152944 0.040639 -0.048230 5C 1f-3 -0.029116 0.120371 0.011508 -0.029988 -0.050126 0.179928 6C 1s -0.004848 -0.004061 0.005265 0.002699 0.002186 -0.003394 6C 2s -0.020405 -0.014171 0.019268 0.012519 0.006989 -0.007543 6C 3s 0.418229 0.541560 -0.193004 -0.349335 0.111841 -0.704064 6C 4s -1.748705 -1.910459 0.454218 1.746057 -0.613366 3.850673 6C 5s 0.268744 -0.663375 -0.794925 -0.416116 -0.354750 -0.266081 6C 1pz 0.095132 -0.014997 -0.026094 -0.067321 -0.025685 -0.034473 6C 1px 0.022975 -0.008821 -0.116623 -0.085616 0.060583 -0.022163 6C 1py -0.215189 0.047406 0.090306 0.129206 0.027309 0.071655 6C 2pz -1.112156 0.187937 0.618288 0.614157 0.143393 -0.169894 6C 2px -0.867932 0.151609 0.206268 0.406974 -0.240409 -0.159992 6C 2py 2.121865 -0.389444 -1.033661 -1.032391 -0.151476 0.192745 6C 3pz 0.289814 -0.215617 -0.095840 -0.341420 -0.132376 -0.708484 6C 3px -0.075630 0.091835 -0.637938 -0.577622 -0.128779 -0.368043 6C 3py -0.181418 0.024051 0.168528 0.592891 0.251828 1.199813 6C 1dz2 0.209050 -0.071913 -0.072052 0.066463 -0.032288 0.064293 6C 1dxz 0.189951 -0.091533 -0.169817 -0.351077 -0.116513 0.271173 6C 1dyz -0.178088 -0.017025 0.005101 0.071028 -0.001995 0.066035 6C 1dx2y2 0.159432 0.089225 -0.117833 -0.087159 0.038046 -0.076572 6C 1dxy 0.091225 0.080053 -0.112807 -0.292901 -0.174298 0.127061 6C 2dz2 -0.196016 0.331787 -0.091606 -0.244748 0.012946 -0.454782 6C 2dxz -0.532437 0.199416 0.612552 0.725198 0.370335 -0.507892 6C 2dyz 0.647642 0.218155 -0.001793 -0.379343 0.152474 -0.479093 6C 2dx2y2 0.742299 -0.330950 -0.136958 -0.290975 -0.017982 0.348331 6C 2dxy 0.161342 -0.107134 -0.300454 0.127848 0.069820 -0.259803 6C 1f0 -0.079009 -0.073415 0.049836 0.136205 0.039388 0.023364 6C 1f+1 0.023025 -0.043919 -0.034726 -0.131749 -0.066367 0.143531 6C 1f-1 -0.046820 0.040781 0.003926 -0.057862 -0.011298 0.020562 6C 1f+2 -0.018880 -0.042779 -0.013785 -0.031023 -0.030758 0.024943 6C 1f-2 -0.026487 0.061779 0.079353 0.101093 0.040345 -0.139922 6C 1f+3 -0.038451 -0.059511 -0.016991 0.146708 -0.046557 0.058259 6C 1f-3 -0.026287 0.096695 -0.004549 0.039430 0.061196 -0.182075 7C 1s 0.001946 -0.007701 -0.003178 0.001387 -0.002017 -0.004084 7C 2s 0.007900 -0.029973 -0.010155 0.008271 -0.008414 -0.009147 7C 3s -0.608086 0.363796 0.141339 -0.340155 0.199200 -0.777258 7C 4s 2.337063 -1.236769 -0.389503 1.831960 -0.626211 4.304174 7C 5s 0.856295 0.950615 -0.012320 -0.110489 0.260539 0.322224 7C 1pz 0.051963 0.246288 -0.001438 -0.159232 0.031937 -0.048032 7C 1px -0.072248 0.032569 -0.109947 0.023621 0.021181 -0.036168 7C 1py -0.006579 0.115532 -0.029504 -0.080329 0.027108 -0.046190 7C 2pz -0.134326 -2.352570 0.487642 1.166672 -0.191596 -0.265703 7C 2px -0.014004 -0.554419 0.016434 -0.009198 -0.094736 0.228357 7C 2py -0.069152 -1.477921 0.237796 0.663938 -0.138610 -0.077992 7C 3pz 0.264446 0.465728 0.366848 -0.716793 0.162606 -1.501456 7C 3px -0.445469 -0.262123 -0.618588 -0.200251 0.292626 -0.181572 7C 3py 0.015024 0.361643 -0.221295 -0.577277 0.221756 -0.968148 7C 1dz2 0.016864 -0.361258 -0.066168 0.031339 0.094740 -0.004376 7C 1dxz 0.130534 -0.032965 0.086227 0.166502 -0.265657 0.036920 7C 1dyz -0.004709 0.189401 0.002677 -0.021423 -0.217813 -0.133828 7C 1dx2y2 -0.083807 -0.129631 0.173909 0.125386 -0.225750 -0.219748 7C 1dxy -0.146656 -0.177112 -0.184784 -0.053973 0.328292 -0.026701 7C 2dz2 -0.042583 -0.377031 0.048303 0.306358 -0.260016 0.195026 7C 2dxz -0.217080 -0.533048 0.167757 0.166511 0.361159 -0.420960 7C 2dyz 0.190674 -0.794558 -0.038436 0.409334 0.201435 0.592199 7C 2dx2y2 0.376325 0.610440 -0.297841 -0.353139 0.294468 0.647102 7C 2dxy 0.515413 0.485493 0.384058 0.240387 -0.487017 0.223394 7C 1f0 0.040433 -0.060024 -0.018725 0.001732 0.152412 0.094113 7C 1f+1 0.150576 0.065267 0.033988 0.034416 -0.163765 0.183090 7C 1f-1 -0.004524 0.098226 0.068286 -0.001951 -0.065341 -0.012143 7C 1f+2 -0.106156 -0.076717 0.035117 0.002260 -0.064306 -0.137868 7C 1f-2 -0.068811 -0.024500 -0.043679 -0.031906 0.106158 0.024869 7C 1f+3 -0.065184 -0.036759 -0.107790 -0.059057 0.167923 0.041927 7C 1f-3 0.094258 -0.004474 -0.012480 -0.027560 0.015873 0.150313 8C 1s -0.003152 -0.003596 0.007685 0.007866 0.001552 0.008854 8C 2s -0.003842 -0.009291 0.019006 0.019409 0.003966 0.024197 8C 3s -0.573147 -0.168165 0.268593 0.321319 -0.032753 0.196008 8C 4s 3.327358 0.834581 -1.945094 -2.332127 0.028061 -1.616496 8C 5s -0.904945 0.251752 1.239808 1.554562 0.536861 2.144229 8C 1pz 0.130526 0.047892 -0.088728 -0.050913 -0.000155 -0.042409 8C 1px 0.112629 0.019300 0.005241 -0.055838 0.032138 0.006717 8C 1py -0.143575 -0.079185 0.087638 0.082512 0.002313 0.017489 8C 2pz -1.589942 -0.076514 0.770023 0.844253 0.037084 0.201607 8C 2px -0.843854 0.117988 -0.005505 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33O 3s 0.222814 0.180607 0.524906 -0.419327 -0.048821 -0.096803 33O 4s -0.725292 -0.705859 -0.697069 0.981900 0.211930 -0.170332 33O 5s -0.284296 -0.368138 1.117130 -0.921064 -0.252017 -2.603584 33O 1pz 0.071876 0.004700 -0.087989 0.124474 -0.091937 0.057779 33O 1px -0.040651 -0.007658 0.076388 -0.122246 -0.014673 -0.182366 33O 1py -0.009455 -0.009911 0.039153 0.055163 -0.026089 -0.044504 33O 2pz -0.342241 -0.198788 0.224925 -0.122078 0.112529 -0.437207 33O 2px 0.285583 0.258689 -0.213168 0.121820 -0.063438 0.682140 33O 2py -0.082928 -0.140737 -0.121358 -0.103609 0.181885 0.040053 33O 3pz 0.113066 0.143371 0.194537 0.449508 -0.179639 -0.333887 33O 3px 0.092965 0.150818 -0.108707 -0.046319 -0.144390 0.843869 33O 3py -0.053639 -0.063648 0.017243 0.146783 0.203687 0.155538 33O 1dz2 -0.000309 0.005424 0.002745 -0.004337 0.002352 -0.002264 33O 1dxz 0.000385 -0.001902 -0.011828 0.009552 -0.006238 0.009461 33O 1dyz -0.003933 0.003257 0.004118 -0.008208 0.004886 -0.007194 33O 1dx2y2 -0.000605 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0.053744 0.045271 -0.030865 0.038195 34O 3s -0.193779 0.096918 -0.388869 -0.352181 0.212681 -0.211703 34O 4s -0.138980 0.186675 0.643691 0.886052 -0.269154 0.060151 34O 5s -0.543217 0.670124 -0.221998 -1.235430 0.357926 -2.285319 34O 1pz -0.006802 0.097461 0.028853 -0.041795 -0.065237 -0.024205 34O 1px 0.036635 -0.059106 0.056595 0.067448 -0.163454 0.215783 34O 1py -0.058282 0.073760 -0.037552 0.060963 0.056295 0.016109 34O 2pz -0.046651 -0.158897 0.040633 0.199839 0.151613 -0.017231 34O 2px -0.343825 0.364299 -0.030816 -0.007743 0.358269 -0.790152 34O 2py 0.120456 -0.203734 0.021137 -0.043471 -0.100649 0.045221 34O 3pz -0.031552 0.122961 0.044283 0.266365 0.082467 0.129060 34O 3px -0.084199 0.281008 0.088820 -0.102173 -0.575994 -0.557979 34O 3py -0.139488 -0.016052 0.160385 0.067547 0.305439 -0.172032 34O 1dz2 0.000904 -0.004166 0.004113 0.004987 -0.012546 0.010172 34O 1dxz 0.000696 0.001592 0.000964 0.002994 -0.000245 -0.000799 34O 1dyz -0.003156 -0.004441 0.001335 0.002483 -0.004378 0.006939 34O 1dx2y2 -0.005072 0.003229 -0.006309 -0.001705 0.006440 -0.009583 34O 1dxy -0.000969 -0.004302 0.008778 0.000983 -0.004964 0.006638 34O 2dz2 0.045016 -0.024902 0.020965 0.033902 -0.055765 0.122148 34O 2dxz 0.005843 -0.029061 0.086711 0.111164 0.072941 0.031789 34O 2dyz -0.075703 -0.031304 -0.032070 0.050585 -0.061635 0.048816 34O 2dx2y2 -0.129076 0.064803 -0.075504 -0.024646 -0.030957 -0.153876 34O 2dxy -0.010062 0.037147 -0.009544 0.081578 -0.033602 -0.035068 34O 1f0 0.012866 -0.013557 -0.007831 -0.025687 -0.012313 0.026155 34O 1f+1 0.012630 -0.011947 -0.009249 -0.001197 -0.008032 0.011876 34O 1f-1 0.002147 0.003792 -0.005190 -0.013784 -0.001199 -0.000063 34O 1f+2 -0.024306 0.004410 0.017097 0.031600 0.011449 -0.018031 34O 1f-2 0.018675 -0.003158 -0.012298 -0.028941 0.001322 0.017013 34O 1f+3 0.011116 -0.001568 -0.014219 -0.031494 -0.010775 0.016253 34O 1f-3 0.009224 0.018901 -0.013954 -0.023152 -0.010028 -0.004772 35O 1s 0.013473 0.003969 0.008281 -0.002483 -0.000438 0.014282 35O 2s 0.046058 0.010033 0.027795 -0.008404 -0.001451 0.051286 35O 3s -0.255605 0.009218 -0.187023 0.044624 0.007194 -0.320139 35O 4s 0.003701 -0.439246 0.281503 0.118275 -0.088633 0.422529 35O 5s -1.129719 -0.833976 -0.189987 -0.543715 0.514925 -2.623363 35O 1pz 0.035084 -0.015972 -0.069990 -0.046594 0.109717 -0.036590 35O 1px 0.148243 0.077114 0.002198 -0.040444 0.012401 0.218465 35O 1py 0.011068 -0.097572 0.073950 -0.056950 -0.001037 0.069468 35O 2pz -0.098457 -0.065160 0.147552 0.092102 -0.089505 -0.010397 35O 2px -0.575145 -0.432721 -0.049494 0.084432 0.056588 -0.672905 35O 2py -0.129623 0.020412 -0.025253 0.155700 -0.114148 -0.317966 35O 3pz -0.143279 -0.089673 -0.354535 -0.059401 0.190482 0.351841 35O 3px -0.011080 -0.375727 0.049590 -0.641114 0.055494 -0.354490 35O 3py -0.106361 -0.095272 0.144635 -0.152351 -0.270470 -0.100386 35O 1dz2 0.004004 0.002206 0.002836 0.001377 0.002388 0.000037 35O 1dxz -0.008347 0.003243 -0.006522 0.000312 0.000597 -0.000873 35O 1dyz -0.008530 0.004224 -0.000852 -0.000860 -0.004114 -0.009016 35O 1dx2y2 -0.006109 0.000439 -0.002530 0.001765 -0.000003 -0.011416 35O 1dxy -0.013977 0.004616 -0.003925 0.003675 0.000487 -0.012618 35O 2dz2 0.061086 0.071627 0.054984 0.055328 0.020470 0.000503 35O 2dxz 0.008864 -0.078888 -0.073601 0.059802 0.065267 0.020933 35O 2dyz -0.024696 0.032726 0.011202 0.003584 0.048401 -0.101930 35O 2dx2y2 -0.106720 -0.130299 -0.106495 -0.069048 0.073736 -0.104849 35O 2dxy -0.075481 0.002610 -0.008598 -0.000368 -0.053940 -0.160276 35O 1f0 0.015119 -0.000089 0.003399 0.009368 -0.018359 0.006310 35O 1f+1 0.005032 -0.008611 -0.006658 -0.002240 0.010399 0.008892 35O 1f-1 -0.008021 0.004459 -0.010880 -0.006395 0.014439 0.004226 35O 1f+2 -0.013772 0.004903 -0.011900 -0.010312 0.041418 -0.006342 35O 1f-2 -0.016522 -0.009273 -0.004149 -0.007774 0.013110 -0.008382 35O 1f+3 0.000586 0.001668 0.031068 0.017232 -0.045102 -0.019583 35O 1f-3 0.012815 0.015182 -0.011941 -0.008127 0.007443 0.018536 462 463 464 465 466 467 3.00837 3.01122 3.02501 3.03143 3.03326 3.03751 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.007077 0.009249 -0.003382 0.002965 0.001162 -0.004782 0Cu 2s -0.004406 0.000794 -0.000328 0.000344 0.000564 -0.000249 0Cu 3s -0.104128 0.127751 -0.046757 0.041065 0.016845 -0.065658 0Cu 4s 0.151087 -0.138167 0.051751 -0.048630 -0.022061 0.078048 0Cu 5s -0.788833 0.049471 0.021435 0.104734 0.115026 -0.118423 0Cu 6s 0.468287 0.335491 -0.155955 0.035298 -0.072013 -0.005216 0Cu 1pz -0.003743 0.008844 -0.019407 0.038799 0.019794 -0.001314 0Cu 1px -0.002210 -0.037260 -0.003606 -0.010404 0.000955 0.035806 0Cu 1py 0.015424 0.000468 0.027299 0.015566 -0.004096 -0.010455 0Cu 2pz 0.015984 -0.035899 0.075514 -0.152400 -0.078630 0.006377 0Cu 2px 0.009991 0.148182 0.013444 0.041419 -0.004051 -0.141702 0Cu 2py -0.062039 -0.002406 -0.106866 -0.059747 0.016638 0.040960 0Cu 3pz -0.034934 0.072430 -0.128017 0.266630 0.148100 -0.020697 0Cu 3px -0.033704 -0.278865 -0.016148 -0.078827 0.011690 0.261065 0Cu 3py 0.121612 0.007798 0.183082 0.094598 -0.033900 -0.070980 0Cu 1dz2 0.007033 -0.017746 -0.052530 0.037987 0.014928 -0.026985 0Cu 1dxz 0.027872 0.033456 0.015637 -0.055200 0.013460 -0.041909 0Cu 1dyz 0.011733 -0.008157 0.010323 0.005000 0.014012 -0.028493 0Cu 1dx2y2 -0.011705 -0.025176 0.024928 -0.004732 0.015423 -0.034408 0Cu 1dxy -0.023052 0.000938 -0.063364 -0.048030 0.012096 0.011335 0Cu 2dz2 -0.007006 0.015900 0.049886 -0.043095 -0.027776 0.017398 0Cu 2dxz -0.025857 -0.030688 -0.019254 0.065319 -0.012284 0.040914 0Cu 2dyz -0.016106 0.000512 -0.024932 -0.004869 -0.049099 0.008540 0Cu 2dx2y2 0.007492 0.020343 -0.026667 0.003316 -0.019859 0.042586 0Cu 2dxy 0.019585 -0.006765 0.068512 0.051010 -0.026639 -0.019065 0Cu 3dz2 -0.012926 0.025545 0.066268 0.000715 0.076632 0.073669 0Cu 3dxz -0.043311 -0.054953 0.015644 -0.002776 -0.017504 0.060727 0Cu 3dyz 0.011607 0.024426 0.027960 -0.003486 0.239619 0.096624 0Cu 3dx2y2 0.045744 0.059830 -0.023988 0.003699 0.022426 -0.003180 0Cu 3dxy 0.045618 0.022999 0.008365 0.035914 0.090692 0.021969 0Cu 4pz -0.129583 -0.128253 0.311695 -0.439002 -0.375749 0.019229 0Cu 4px 0.351891 0.649288 -0.018839 0.204727 -0.103496 -0.599272 0Cu 4py -0.262907 0.031999 -0.274097 -0.247818 -0.002722 0.116146 0Cu 4dz2 -0.109931 0.075323 0.247672 -0.239415 -0.485160 0.328437 0Cu 4dxz -0.701956 -0.134328 0.174844 0.209399 0.206433 0.238048 0Cu 4dyz -0.109862 -0.106155 -0.116005 -0.220560 -1.825213 -0.390081 0Cu 4dx2y2 0.546789 0.240427 0.045348 0.126021 -0.270049 0.168302 0Cu 4dxy -0.009744 0.119054 0.298777 -0.132795 -0.549036 -0.024371 0Cu 1f0 0.003712 -0.000985 -0.000216 -0.002481 -0.002779 -0.000855 0Cu 1f+1 -0.000298 0.002577 0.001397 0.001321 0.000308 -0.000147 0Cu 1f-1 -0.001268 0.002470 0.001337 0.000907 -0.000521 -0.002577 0Cu 1f+2 0.002402 0.001669 -0.000688 -0.001246 -0.001842 -0.001845 0Cu 1f-2 0.002036 0.002633 0.001710 -0.000490 0.003467 0.000010 0Cu 1f+3 -0.004739 0.001455 -0.001894 0.003119 0.001235 -0.004660 0Cu 1f-3 0.001348 0.001216 -0.000200 -0.000237 -0.002871 -0.002994 1Cu 1s -0.004883 -0.010233 0.003329 -0.002929 0.000261 0.005176 1Cu 2s -0.004223 -0.001886 0.000348 -0.000386 0.000552 0.000728 1Cu 3s -0.073855 -0.143017 0.046069 -0.040639 0.004550 0.071870 1Cu 4s 0.117124 0.164921 -0.050821 0.048711 -0.006981 -0.087844 1Cu 5s -0.732381 -0.193662 -0.028877 -0.101749 0.056503 0.168863 1Cu 6s 0.534853 -0.254748 0.159515 -0.044175 -0.076320 -0.030589 1Cu 1pz 0.000097 0.009695 -0.018096 0.036289 -0.018455 -0.006574 1Cu 1px 0.013275 -0.035506 -0.003463 -0.011176 -0.011168 0.034478 1Cu 1py -0.014244 -0.001123 0.026171 0.015664 0.005881 -0.007451 1Cu 2pz -0.001325 -0.039484 0.070483 -0.142768 0.073121 0.027348 1Cu 2px -0.053960 0.141116 0.012956 0.044513 0.044474 -0.136361 1Cu 2py 0.057599 0.004029 -0.102746 -0.060490 -0.023637 0.028966 1Cu 3pz 0.006441 0.080250 -0.119770 0.251338 -0.136405 -0.060307 1Cu 3px 0.115874 -0.264143 -0.015705 -0.084888 -0.085693 0.249598 1Cu 3py -0.115308 -0.005152 0.178001 0.098757 0.046078 -0.048218 1Cu 1dz2 0.005246 0.019928 0.052098 -0.038187 0.008608 0.028354 1Cu 1dxz 0.036413 -0.027550 -0.016865 0.055031 0.000699 0.041807 1Cu 1dyz 0.011009 0.009886 -0.010292 -0.005130 0.005656 0.031813 1Cu 1dx2y2 -0.015455 0.023292 -0.027817 0.004129 0.004705 0.034562 1Cu 1dxy -0.021858 -0.003815 0.064473 0.050943 0.013804 -0.007415 1Cu 2dz2 -0.004897 -0.018516 -0.050746 0.043682 -0.023736 -0.023589 1Cu 2dxz -0.034138 0.026016 0.020939 -0.065806 0.000783 -0.040925 1Cu 2dyz -0.015474 -0.004508 0.023608 0.004596 -0.045126 -0.024525 1Cu 2dx2y2 0.009966 -0.020401 0.030418 -0.002796 -0.007264 -0.043366 1Cu 2dxy 0.017546 0.008141 -0.071112 -0.055139 -0.030182 0.010725 1Cu 3dz2 -0.011367 -0.027959 -0.063223 -0.001372 0.089595 -0.046339 1Cu 3dxz -0.053479 0.042677 -0.016227 0.004539 -0.006385 -0.062173 1Cu 3dyz 0.009296 -0.017142 -0.026155 0.007258 0.255642 -0.023327 1Cu 3dx2y2 0.054103 -0.045733 0.023016 -0.002109 0.027904 0.008996 1Cu 3dxy 0.047879 -0.011442 -0.005638 -0.033851 0.095383 0.002735 1Cu 4pz 0.181992 -0.118221 0.278569 -0.422287 0.365394 0.083089 1Cu 4px -0.528226 0.585904 -0.030137 0.219860 0.257676 -0.549694 1Cu 4py 0.251608 0.067647 -0.259086 -0.249230 -0.022910 0.081490 1Cu 4dz2 -0.118054 -0.085726 -0.235112 0.219870 -0.401423 -0.445897 1Cu 4dxz -0.737011 0.030314 -0.187689 -0.182621 0.252803 -0.157869 1Cu 4dyz -0.147509 0.082588 0.167040 0.172748 -1.852048 -0.064866 1Cu 4dx2y2 0.582344 -0.151505 -0.033125 -0.141428 -0.210715 -0.237060 1Cu 4dxy 0.005602 -0.110915 -0.294260 0.136286 -0.540240 -0.121687 1Cu 1f0 -0.003421 -0.001573 -0.000057 -0.002259 0.002891 0.000077 1Cu 1f+1 -0.000339 0.002647 0.001403 0.001466 -0.000274 -0.000214 1Cu 1f-1 0.000629 0.002846 0.001656 0.001341 0.001063 -0.002442 1Cu 1f+2 -0.003058 0.001174 -0.000572 -0.001382 0.002535 -0.000938 1Cu 1f-2 -0.002729 0.002382 0.002248 -0.000252 -0.003361 -0.000526 1Cu 1f+3 0.004038 0.002195 -0.002008 0.002950 -0.000010 -0.004952 1Cu 1f-3 -0.001798 0.001007 -0.000193 0.000092 0.003752 -0.002106 2C 1s 0.008700 -0.007297 0.005334 0.036256 -0.020071 -0.003040 2C 2s 0.022258 -0.020402 0.013617 0.103740 -0.054179 -0.008294 2C 3s 0.144894 -0.037920 0.142568 -0.109947 -0.067821 -0.081996 2C 4s -1.493309 0.585615 -1.195268 -1.673264 1.478079 0.533212 2C 5s 0.692217 -0.280846 0.253683 1.153045 -0.909579 0.031496 2C 1pz 0.059638 -0.023572 0.037808 0.038446 -0.081984 -0.037121 2C 1px 0.041649 -0.023494 0.016632 -0.000335 -0.000586 0.027449 2C 1py 0.048154 -0.022612 0.044721 0.012482 -0.047583 -0.021629 2C 2pz -0.160928 -0.133546 -0.313472 1.038265 -0.681198 -0.038022 2C 2px -0.141189 0.010437 0.165731 0.280133 -0.179386 0.114930 2C 2py -0.515503 -0.113388 -0.493091 0.665444 -0.360866 0.225335 2C 3pz 0.065516 0.033856 0.052537 0.027921 -0.041775 0.071919 2C 3px 0.012855 -0.027570 -0.116363 -0.089610 -0.063795 -0.132680 2C 3py -0.019578 -0.054959 -0.110837 0.037465 -0.033837 0.085848 2C 1dz2 0.057166 0.037737 -0.054015 0.016612 -0.023985 -0.025691 2C 1dxz -0.018490 -0.057414 0.101150 0.008051 -0.022485 0.021290 2C 1dyz -0.003965 -0.047703 0.054448 0.111902 -0.040269 -0.002040 2C 1dx2y2 0.004592 -0.039651 -0.017270 -0.054294 0.014875 0.097321 2C 1dxy -0.017800 0.038456 -0.063215 0.017957 -0.020977 -0.012618 2C 2dz2 -0.090434 -0.082729 -0.081730 0.392130 -0.211575 0.020986 2C 2dxz -0.272149 -0.048572 -0.221673 0.267642 -0.083393 -0.023231 2C 2dyz 0.050623 -0.005104 -0.048218 0.339677 -0.412963 0.048194 2C 2dx2y2 0.150186 0.147075 0.215208 -0.177042 0.040103 -0.095389 2C 2dxy 0.238372 -0.120360 0.144976 0.002924 -0.118143 -0.119150 2C 1f0 -0.090202 -0.008872 -0.052252 0.035099 -0.017409 0.034732 2C 1f+1 -0.040309 -0.059216 -0.041912 0.098602 -0.042403 -0.012402 2C 1f-1 0.048121 -0.033186 0.060413 0.101859 -0.142950 0.063981 2C 1f+2 -0.065875 0.004817 -0.015791 -0.037757 0.097344 0.044077 2C 1f-2 0.012402 0.039195 -0.106326 -0.052425 0.038715 -0.112578 2C 1f+3 0.097538 -0.001070 -0.042179 0.143109 -0.135222 -0.096039 2C 1f-3 -0.049267 0.035960 -0.015860 -0.097211 0.072994 -0.003213 3C 1s 0.013346 0.002068 -0.030824 0.005169 0.011674 0.022345 3C 2s 0.034830 0.004066 -0.088425 0.013404 0.031507 0.062909 3C 3s 0.179992 0.151980 0.162225 0.146871 -0.007773 0.048766 3C 4s -1.954087 -1.015741 1.159114 -1.200785 -0.487287 -1.472725 3C 5s 0.989254 0.552785 -1.078037 0.199086 0.241783 0.599847 3C 1pz 0.068164 0.065130 0.004777 0.044566 0.028970 0.038301 3C 1px 0.006534 -0.013436 0.010080 0.005195 0.008063 0.044728 3C 1py -0.092180 -0.040491 0.013709 -0.039590 -0.039670 -0.055159 3C 2pz -0.387962 -0.406303 -0.479596 -0.532848 0.373413 0.349613 3C 2px -0.273075 -0.317821 -0.550483 -0.233672 0.431207 -0.047649 3C 2py 0.122026 0.302544 0.995837 0.233321 -0.688932 -0.561055 3C 3pz -0.029969 -0.044184 -0.097546 -0.126262 -0.061708 -0.106159 3C 3px 0.083540 0.128543 0.033177 -0.024183 0.029719 0.243473 3C 3py -0.082681 -0.097025 0.049864 -0.004579 0.003078 0.082465 3C 1dz2 -0.045284 -0.036306 0.018828 0.041201 -0.035092 0.043580 3C 1dxz 0.049070 0.122318 -0.028872 0.084704 0.046990 0.090450 3C 1dyz -0.021679 -0.018271 0.090845 -0.008910 -0.068564 -0.080982 3C 1dx2y2 -0.043032 -0.044983 0.007553 -0.034904 -0.030854 -0.050901 3C 1dxy 0.054158 0.153120 0.028230 -0.001978 0.090985 0.054482 3C 2dz2 -0.110164 0.004290 -0.025763 -0.106853 0.043057 -0.108197 3C 2dxz -0.181333 -0.304513 -0.048600 -0.258737 -0.038151 0.109561 3C 2dyz -0.195332 -0.031953 0.268539 -0.013333 -0.277882 -0.144564 3C 2dx2y2 0.288271 0.246543 0.431543 0.250660 -0.270071 -0.231155 3C 2dxy -0.067466 -0.044768 0.293200 0.043435 -0.321593 -0.147294 3C 1f0 -0.129759 -0.082093 0.078869 -0.021044 -0.092474 -0.082870 3C 1f+1 -0.056864 0.040406 0.135545 0.003701 -0.066576 -0.080599 3C 1f-1 -0.087572 0.032318 0.095802 -0.065346 -0.076465 0.049805 3C 1f+2 0.030015 0.092757 0.054886 0.012173 -0.061638 0.076863 3C 1f-2 -0.108985 -0.101751 0.007787 -0.025582 -0.046382 -0.144345 3C 1f+3 -0.023354 -0.044762 -0.015335 -0.031831 0.028781 0.020267 3C 1f-3 0.037796 0.058330 0.125310 0.049032 -0.104790 -0.070089 4C 1s 0.005917 -0.002969 0.003335 0.004724 -0.008175 0.000006 4C 2s 0.020570 -0.010336 0.011893 0.017643 -0.026886 -0.000185 4C 3s 0.180199 0.247281 -0.057767 -0.283682 -0.187344 0.096793 4C 4s -1.104838 -0.843094 0.232654 0.777214 1.921156 -0.322049 4C 5s -0.459595 -0.047093 -0.239280 -0.021316 3.342224 0.170119 4C 1pz 0.109666 -0.011276 0.079118 0.052594 -0.091139 -0.031116 4C 1px 0.047242 0.058193 0.049969 0.012028 -0.023189 0.006063 4C 1py 0.087155 0.005410 0.034206 0.053796 -0.086844 -0.002324 4C 2pz -1.049544 -0.115600 -0.774446 0.691105 0.251080 0.174042 4C 2px -0.419373 -0.496780 -0.109462 0.294635 0.128508 -0.085893 4C 2py -0.832064 -0.229189 -0.409511 0.439501 0.320223 0.040965 4C 3pz 0.134625 -0.165976 -0.292452 0.377415 1.183002 0.213365 4C 3px -0.016712 0.003605 0.305081 0.352069 0.221819 0.458207 4C 3py 0.078698 0.035780 0.067669 0.217663 0.894115 0.140954 4C 1dz2 0.206944 -0.008454 0.006851 0.097928 -0.230373 -0.136378 4C 1dxz -0.016950 -0.057637 0.120941 0.008622 -0.006783 0.150549 4C 1dyz 0.030319 -0.138840 0.082146 0.347491 -0.227579 0.103918 4C 1dx2y2 0.170459 -0.032729 0.197920 -0.153552 -0.020521 0.190036 4C 1dxy 0.088517 0.187559 -0.129804 0.046760 -0.194255 -0.201423 4C 2dz2 0.200391 0.138090 0.236207 -0.208833 0.207874 0.263794 4C 2dxz 0.321634 -0.078953 0.082922 -0.015959 -0.178636 -0.348706 4C 2dyz 0.108270 0.078065 0.004173 -0.443358 0.468591 -0.169445 4C 2dx2y2 -0.676798 -0.110635 -0.488399 0.373082 0.281802 -0.366884 4C 2dxy -0.466007 -0.367701 0.153479 0.113833 0.377099 0.193870 4C 1f0 0.064963 -0.055066 0.081451 -0.027580 -0.055463 0.170302 4C 1f+1 0.116400 0.069419 -0.035921 -0.029530 -0.098739 -0.064227 4C 1f-1 0.045431 0.025643 -0.060941 -0.043969 -0.109877 -0.045876 4C 1f+2 -0.140077 0.013891 -0.089445 0.027945 0.079675 -0.053524 4C 1f-2 0.025576 -0.061199 0.054490 0.052486 -0.054424 0.045802 4C 1f+3 -0.026484 -0.020157 0.113371 -0.061506 0.052367 0.154209 4C 1f-3 0.108963 0.023483 0.088614 0.060378 -0.078078 0.070775 5C 1s 0.007737 0.002459 -0.004482 0.002698 0.005206 0.003856 5C 2s 0.026878 0.009169 -0.016098 0.009624 0.016071 0.014515 5C 3s 0.148525 0.019093 0.049006 -0.069076 0.253782 -0.394400 5C 4s -1.149193 -0.254258 0.199576 0.339030 -2.110141 1.246630 5C 5s -0.830499 -0.551376 0.478979 -0.181723 -3.104818 0.028151 5C 1pz 0.084672 0.038637 -0.023018 0.012024 0.019904 0.048956 5C 1px 0.066705 0.041444 -0.081185 0.048111 0.069193 -0.044666 5C 1py -0.135445 -0.067865 0.037364 -0.084076 -0.024199 -0.046079 5C 2pz -0.756223 -0.380397 -0.349730 -0.324885 0.007980 0.277356 5C 2px -0.483733 -0.619068 0.115160 -0.364440 -0.178714 0.091758 5C 2py 1.183952 0.738202 0.599185 0.726332 -0.082110 -0.481668 5C 3pz 0.063881 0.217001 0.004542 0.072995 -0.945765 0.221199 5C 3px -0.040793 -0.286275 -0.352852 -0.149378 -0.363574 -0.672527 5C 3py -0.093036 -0.164209 0.241799 0.256422 1.530591 -0.288878 5C 1dz2 -0.361153 -0.351843 -0.009021 -0.125443 -0.104657 -0.018701 5C 1dxz 0.057694 0.290725 -0.030361 0.007529 -0.020149 0.228120 5C 1dyz -0.115696 0.026784 0.258681 0.004631 -0.176902 -0.185743 5C 1dx2y2 -0.105556 -0.030489 0.018234 -0.026780 -0.047996 -0.127803 5C 1dxy 0.078734 0.255554 0.268062 0.028527 -0.191376 -0.000540 5C 2dz2 0.622442 0.481396 0.027336 0.152045 0.269905 -0.056571 5C 2dxz 0.314066 -0.199513 0.031383 0.168141 0.071793 -0.585641 5C 2dyz 0.170569 -0.107739 -0.306653 -0.056168 0.449974 0.089069 5C 2dx2y2 -0.567799 -0.405300 0.044755 -0.285150 -0.037984 0.254834 5C 2dxy -0.387539 -0.369900 -0.569901 -0.159335 0.496395 0.049491 5C 1f0 0.088460 0.136569 0.006068 0.052584 -0.046350 0.092102 5C 1f+1 0.040549 -0.118769 -0.166579 0.028160 0.071269 -0.094402 5C 1f-1 -0.055780 -0.103065 -0.024900 -0.052823 -0.000023 -0.020935 5C 1f+2 -0.092686 -0.089471 -0.012970 0.012144 -0.075417 -0.112625 5C 1f-2 -0.058752 0.065212 0.005904 -0.019631 -0.034433 0.088569 5C 1f+3 0.224459 0.219541 0.019885 0.045295 0.047523 0.017091 5C 1f-3 -0.106325 0.008502 0.035430 -0.002253 -0.091591 0.082000 6C 1s 0.007744 -0.001038 0.004419 -0.002662 0.006521 -0.002605 6C 2s 0.026987 -0.004287 0.015786 -0.009637 0.020965 -0.010694 6C 3s 0.179468 0.015370 -0.035257 0.082600 0.135354 0.455530 6C 4s -1.282841 -0.017363 -0.243593 -0.423487 -1.704959 -1.775199 6C 5s -0.954617 0.402630 -0.431035 0.114438 -3.045591 -0.797765 6C 1pz -0.088476 0.023711 -0.021444 0.016274 -0.035083 0.044998 6C 1px -0.077796 0.027410 -0.078610 0.043531 -0.056992 -0.056657 6C 1py 0.144017 -0.044635 0.033933 -0.088961 0.041685 -0.044736 6C 2pz 0.821457 -0.239673 -0.355789 -0.352251 -0.052803 0.241802 6C 2px 0.570400 -0.519292 0.103882 -0.360228 0.189856 0.140447 6C 2py -1.304309 0.518747 0.611748 0.765145 0.153444 -0.410484 6C 3pz -0.110383 0.237876 0.012366 0.114337 0.857146 0.481020 6C 3px 0.057209 -0.269010 -0.361469 -0.160226 0.499953 -0.523430 6C 3py 0.132986 -0.211005 0.243460 0.196473 -1.406304 -0.715574 6C 1dz2 -0.411378 0.283327 0.002001 0.130113 -0.117177 -0.009008 6C 1dxz 0.096801 -0.288278 0.039380 -0.015125 0.038068 -0.223656 6C 1dyz -0.108124 -0.046587 -0.253824 -0.005260 -0.221490 0.144237 6C 1dx2y2 -0.104925 0.008591 -0.009209 0.032608 -0.080222 0.120513 6C 1dxy 0.124420 -0.249676 -0.260830 -0.047104 -0.192937 -0.048825 6C 2dz2 0.697701 -0.366084 -0.016263 -0.160826 0.270446 0.131900 6C 2dxz 0.295021 0.276043 -0.028155 -0.152657 -0.071553 0.578047 6C 2dyz 0.169628 0.142155 0.309010 0.066581 0.445535 0.013822 6C 2dx2y2 -0.622518 0.294479 -0.054977 0.286416 -0.014310 -0.266320 6C 2dxy -0.471009 0.311812 0.554973 0.213067 0.514448 0.097888 6C 1f0 -0.108752 0.122290 0.002668 0.056834 0.020246 0.102828 6C 1f+1 -0.022957 -0.128807 -0.162068 0.022802 -0.051473 -0.102426 6C 1f-1 0.069702 -0.095081 -0.024933 -0.052609 0.009434 -0.020771 6C 1f+2 0.099346 -0.072562 -0.013899 0.013603 0.104046 -0.089930 6C 1f-2 0.057074 0.076298 0.004809 -0.019987 0.009415 0.089582 6C 1f+3 -0.258634 0.179539 0.011307 0.051585 -0.054863 0.003863 6C 1f-3 0.103277 0.026473 0.038379 0.005205 0.073793 0.108578 7C 1s 0.004733 0.003658 -0.003274 -0.005028 -0.007531 -0.002283 7C 2s 0.016324 0.012590 -0.011763 -0.018702 -0.024622 -0.007296 7C 3s 0.236842 -0.196551 0.071302 0.282332 -0.175993 -0.146033 7C 4s -1.277907 0.565359 -0.306692 -0.741227 1.837726 0.823948 7C 5s -0.390828 0.011515 0.178177 0.121068 3.243989 0.703852 7C 1pz -0.091972 -0.023923 0.081146 0.057808 0.089870 -0.001671 7C 1px -0.054623 0.053061 0.043105 0.008772 0.012989 0.007382 7C 1py -0.077457 -0.004618 0.033561 0.056045 0.076903 0.022992 7C 2pz 0.945995 0.030678 -0.792025 0.659712 -0.261251 0.072870 7C 2px 0.445442 -0.454294 -0.086789 0.319309 -0.037790 -0.097676 7C 2py 0.772251 -0.119781 -0.410290 0.428194 -0.275680 -0.059088 7C 3pz -0.084550 -0.130659 -0.284467 0.351166 -1.223995 -0.111498 7C 3px 0.010574 0.003493 0.287054 0.368562 -0.334265 0.355050 7C 3py -0.079757 0.048640 0.075300 0.208627 -0.921684 -0.110735 7C 1dz2 0.196057 0.045888 -0.013724 -0.116099 -0.255588 0.055254 7C 1dxz -0.038120 0.053341 -0.120379 0.006194 0.043570 -0.143632 7C 1dyz -0.003150 0.138146 -0.072801 -0.346410 -0.184555 -0.155637 7C 1dx2y2 0.150990 0.065988 -0.202525 0.160077 0.027638 -0.201629 7C 1dxy 0.116112 -0.177934 0.136243 -0.060010 -0.223402 0.151945 7C 2dz2 0.160091 -0.129875 -0.231950 0.234893 0.312464 -0.195257 7C 2dxz 0.323170 0.138992 -0.106171 -0.026152 -0.302017 0.257618 7C 2dyz 0.109174 -0.069883 -0.037496 0.441199 0.403215 0.269587 7C 2dx2y2 -0.619879 0.003011 0.484708 -0.372306 0.162418 0.458023 7C 2dxy -0.501907 0.301869 -0.151957 -0.102243 0.386252 -0.084998 7C 1f0 -0.046278 -0.066153 0.083932 -0.029680 0.011388 0.187853 7C 1f+1 -0.129046 0.048570 -0.036640 -0.020229 0.115264 -0.031173 7C 1f-1 -0.043120 0.024172 -0.063949 -0.041588 0.108431 -0.018294 7C 1f+2 0.132128 0.036132 -0.088530 0.022445 -0.068097 -0.076768 7C 1f-2 -0.021040 -0.066894 0.059202 0.056636 0.050229 0.066932 7C 1f+3 0.027635 -0.019708 0.117744 -0.068245 -0.083163 0.142234 7C 1f-3 -0.100283 0.007890 0.082602 0.056258 0.047909 0.087273 8C 1s 0.012867 0.000537 0.030190 -0.005241 0.017832 -0.019694 8C 2s 0.033252 0.002839 0.086731 -0.013541 0.048773 -0.055698 8C 3s 0.194349 -0.120140 -0.170776 -0.156648 0.016375 -0.056460 8C 4s -2.020471 0.652181 -1.087326 1.263198 -0.967778 1.402401 8C 5s 1.099976 -0.446364 1.043259 -0.229855 0.447712 -0.615335 8C 1pz -0.074201 0.049616 0.006431 0.045238 -0.040460 0.031932 8C 1px -0.000982 -0.015891 0.014454 0.008212 -0.021819 0.041999 8C 1py 0.093647 -0.023891 0.010115 -0.041711 0.057069 -0.047292 8C 2pz 0.444193 -0.327127 -0.492464 -0.547630 -0.424590 0.222731 8C 2px 0.318433 -0.277658 -0.563779 -0.285180 -0.392625 -0.173256 8C 2py -0.168016 0.285485 0.988473 0.263572 0.798196 -0.383782 8C 3pz 0.024626 -0.027551 -0.101819 -0.120781 0.088338 -0.081618 8C 3px -0.094748 0.127157 0.032935 -0.031598 -0.095719 0.222198 8C 3py 0.113453 -0.092419 0.045516 -0.009880 -0.018125 0.065749 8C 1dz2 -0.049820 0.029859 -0.021832 -0.047364 -0.024508 -0.057893 8C 1dxz 0.061314 -0.110286 0.026652 -0.078861 0.074001 -0.077186 8C 1dyz -0.018871 0.014723 -0.085381 0.003703 -0.090660 0.061544 8C 1dx2y2 -0.047060 0.037606 -0.002892 0.035184 -0.049509 0.043712 8C 1dxy 0.068402 -0.146472 -0.033626 0.015624 0.111769 -0.021573 8C 2dz2 -0.120606 -0.022054 0.034011 0.130598 0.016019 0.136545 8C 2dxz -0.207920 0.256276 0.047314 0.236446 -0.033337 -0.120098 8C 2dyz -0.197381 -0.010468 -0.268439 0.010666 -0.313707 0.073717 8C 2dx2y2 0.330612 -0.193163 -0.431171 -0.271415 -0.309067 0.145074 8C 2dxy -0.059462 0.027436 -0.298242 -0.078681 -0.352153 0.056100 8C 1f0 0.139714 -0.059142 0.081188 -0.021244 0.118462 -0.060754 8C 1f+1 0.046189 0.052457 0.131489 0.004427 0.084292 -0.063713 8C 1f-1 0.082517 0.051114 0.093552 -0.061114 0.069335 0.060893 8C 1f+2 -0.044072 0.089633 0.055370 0.020616 0.037599 0.094888 8C 1f-2 0.120163 -0.083503 -0.000002 -0.031681 0.080774 -0.131286 8C 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0.009200 0.009543 35O 2dxz 0.017030 0.061427 0.033100 -0.055868 -0.035089 0.037391 35O 2dyz -0.023418 -0.006493 0.020018 -0.055800 -0.088542 0.043177 35O 2dx2y2 0.087503 0.006473 0.040677 0.026157 -0.095880 0.041201 35O 2dxy 0.020367 0.032392 -0.043027 0.073783 -0.037997 -0.084550 35O 1f0 -0.005053 0.006750 -0.001498 -0.012299 -0.002136 -0.006412 35O 1f+1 -0.006571 -0.000356 0.010370 0.013123 0.003923 0.010733 35O 1f-1 -0.004584 -0.008517 0.014382 -0.011363 -0.004467 0.017989 35O 1f+2 -0.007285 -0.014566 0.016055 0.015189 0.004854 0.016444 35O 1f-2 0.012891 -0.005924 0.003823 0.014615 0.000924 0.004915 35O 1f+3 0.000938 0.023963 -0.030805 0.025954 0.024552 -0.027453 35O 1f-3 -0.018054 -0.000299 0.013724 -0.009126 0.007850 0.015081 468 469 470 471 472 473 3.06054 3.06447 3.06873 3.07303 3.08000 3.10164 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.002282 0.000027 -0.000817 0.000688 -0.000369 -0.005693 0Cu 2s -0.002220 -0.000469 0.000357 -0.000882 0.000033 0.003245 0Cu 3s -0.035070 -0.000425 -0.010502 0.007892 -0.004979 -0.072442 0Cu 4s 0.042269 0.004464 0.011512 -0.001920 0.005278 0.038272 0Cu 5s 0.549723 0.050009 -0.127383 0.167468 -0.018063 -0.223651 0Cu 6s 0.217418 -0.075151 0.007934 -0.087752 0.032829 0.052190 0Cu 1pz 0.014627 -0.001197 0.014213 -0.009222 0.007857 0.018881 0Cu 1px -0.047314 0.010534 -0.011434 0.018249 0.000887 -0.068064 0Cu 1py -0.004649 0.005940 -0.002066 0.008852 -0.001034 -0.007530 0Cu 2pz -0.057921 0.006415 -0.057368 0.038122 -0.031577 -0.073092 0Cu 2px 0.188029 -0.040477 0.044968 -0.071039 -0.003646 0.267909 0Cu 2py 0.018353 -0.025336 0.005274 -0.035161 0.003974 0.029111 0Cu 3pz 0.105240 -0.019701 0.112712 -0.076317 0.062235 0.122508 0Cu 3px -0.346462 0.065593 -0.077250 0.120352 0.008129 -0.472767 0Cu 3py -0.031980 0.056985 0.005077 0.066761 -0.006662 -0.046130 0Cu 1dz2 -0.000627 0.030431 -0.007967 -0.054158 0.022854 -0.005513 0Cu 1dxz 0.001772 0.020000 -0.023868 -0.014567 0.012594 0.027402 0Cu 1dyz -0.005244 -0.024995 0.022931 0.041976 0.014437 -0.002362 0Cu 1dx2y2 -0.000908 0.038425 -0.019348 -0.017848 0.017601 -0.021181 0Cu 1dxy 0.013871 -0.021276 -0.016343 -0.011897 0.010177 0.016605 0Cu 2dz2 0.002619 -0.037514 0.007749 0.064172 -0.017686 0.007832 0Cu 2dxz 0.000222 -0.025021 0.028147 0.015900 -0.017471 -0.029089 0Cu 2dyz 0.006690 0.021874 -0.033143 -0.051468 0.013945 0.002897 0Cu 2dx2y2 -0.002543 -0.046108 0.022278 0.021665 -0.018016 0.019901 0Cu 2dxy -0.017142 0.022723 0.019588 0.012002 -0.000474 -0.020211 0Cu 3dz2 0.031912 0.016989 -0.003471 -0.015152 -0.003355 -0.018392 0Cu 3dxz 0.046780 0.014546 -0.006139 0.023913 0.007082 -0.022934 0Cu 3dyz 0.008346 0.080412 0.026178 -0.028625 -0.045486 -0.013877 0Cu 3dx2y2 -0.067346 0.017008 0.025697 -0.012482 0.000848 0.041288 0Cu 3dxy -0.027866 0.024396 -0.016421 0.001402 -0.015530 -0.000997 0Cu 4pz -0.201618 -0.537311 -0.158662 -0.364899 -0.162846 -0.511977 0Cu 4px 0.588545 -0.360719 0.006826 -0.368213 -0.030132 0.918905 0Cu 4py -0.019412 0.185722 0.762374 -0.336358 0.033872 -0.022307 0Cu 4dz2 0.083748 0.186439 -0.405640 0.016999 0.003455 -0.258030 0Cu 4dxz 0.012431 0.105534 0.088934 0.110499 0.053077 -0.693989 0Cu 4dyz 0.097815 0.102385 -0.561547 -0.339858 -0.491291 0.017652 0Cu 4dx2y2 -0.077559 -0.080692 0.178532 -0.404480 0.096602 0.607459 0Cu 4dxy -0.066366 0.213977 -0.081257 -0.134303 -0.054293 0.225649 0Cu 1f0 -0.002242 0.001728 -0.000231 0.001703 -0.000739 0.001389 0Cu 1f+1 0.002015 -0.000283 -0.000354 -0.000325 -0.000246 0.000269 0Cu 1f-1 0.000529 0.001390 0.004879 0.001113 0.001515 -0.000036 0Cu 1f+2 0.003895 0.001667 -0.003284 0.003394 -0.000338 0.003284 0Cu 1f-2 0.001751 0.004596 0.001678 0.000376 -0.000723 0.000298 0Cu 1f+3 0.003604 -0.001983 -0.000596 -0.001565 -0.000257 0.000386 0Cu 1f-3 0.002981 -0.000064 0.000580 0.001103 0.000170 -0.000830 1Cu 1s 0.001875 0.000066 -0.001060 0.000587 0.000075 -0.005185 1Cu 2s 0.001980 -0.000632 0.000432 -0.001021 0.000021 0.003204 1Cu 3s 0.029092 -0.000185 -0.013698 0.006267 0.001063 -0.065560 1Cu 4s -0.033890 0.004584 0.014509 0.000049 -0.001079 0.031423 1Cu 5s -0.587766 0.084216 -0.136987 0.177282 -0.036248 -0.203543 1Cu 6s -0.199128 -0.060449 0.004653 -0.102563 -0.009421 0.086361 1Cu 1pz 0.016045 -0.000409 -0.012166 0.007582 0.006920 -0.016894 1Cu 1px -0.046494 -0.007185 0.009228 -0.016650 0.004534 0.071561 1Cu 1py -0.005895 -0.004289 0.004023 -0.010101 -0.000014 0.005945 1Cu 2pz -0.063757 -0.000022 0.049324 -0.031700 -0.027647 0.065290 1Cu 2px 0.184740 0.027183 -0.036209 0.064705 -0.017939 -0.282045 1Cu 2py 0.023497 0.018866 -0.013037 0.040173 -0.000016 -0.022750 1Cu 3pz 0.117092 0.007738 -0.098586 0.065246 0.054074 -0.108738 1Cu 3px -0.339592 -0.041087 0.060965 -0.108722 0.033101 0.500634 1Cu 3py -0.042995 -0.045873 0.009234 -0.076511 0.000440 0.033737 1Cu 1dz2 0.001573 0.030646 -0.009492 -0.053332 -0.017056 -0.003650 1Cu 1dxz 0.001750 0.021416 -0.024205 -0.016343 -0.010205 0.028798 1Cu 1dyz 0.004831 -0.024846 0.021643 0.040161 -0.017215 0.000860 1Cu 1dx2y2 0.001007 0.037328 -0.018407 -0.019787 -0.017373 -0.020392 1Cu 1dxy -0.016789 -0.018309 -0.014623 -0.012428 -0.009484 0.014320 1Cu 2dz2 -0.003200 -0.036560 0.008526 0.063055 0.012095 0.006453 1Cu 2dxz -0.004229 -0.026249 0.028387 0.018758 0.014726 -0.031089 1Cu 2dyz -0.005297 0.024305 -0.033184 -0.053340 -0.006593 0.000478 1Cu 2dx2y2 0.001987 -0.045479 0.021926 0.022816 0.018066 0.018883 1Cu 2dxy 0.020815 0.020135 0.017611 0.011191 0.001168 -0.018048 1Cu 3dz2 -0.036291 0.012622 0.000678 -0.018066 -0.002457 -0.019315 1Cu 3dxz -0.048001 0.014551 -0.004851 0.022453 -0.010628 -0.021647 1Cu 3dyz -0.016403 0.070515 0.031822 -0.020443 0.027944 -0.016005 1Cu 3dx2y2 0.069813 0.014663 0.023259 -0.010434 -0.000511 0.040719 1Cu 3dxy 0.026817 0.019162 -0.016834 0.003384 0.009152 0.004524 1Cu 4pz -0.171262 0.566172 0.128945 0.391040 -0.211252 0.466303 1Cu 4px 0.571108 0.317233 0.026410 0.348723 -0.103966 -0.991196 1Cu 4py 0.002566 -0.203265 -0.803757 0.367390 -0.002522 0.061416 1Cu 4dz2 -0.071370 0.166226 -0.386889 0.007638 -0.023931 -0.253699 1Cu 4dxz -0.052546 0.091953 0.098827 0.087565 -0.091607 -0.687287 1Cu 4dyz -0.036422 0.097384 -0.541898 -0.267591 0.537275 0.011143 1Cu 4dx2y2 0.108551 -0.103829 0.183243 -0.418856 -0.016716 0.600957 1Cu 4dxy 0.104602 0.181488 -0.072201 -0.129249 0.087123 0.220228 1Cu 1f0 -0.002740 -0.001637 0.000273 -0.001908 -0.000763 -0.001514 1Cu 1f+1 0.002004 0.000144 0.000446 0.000202 -0.000266 -0.000026 1Cu 1f-1 0.000334 -0.001466 -0.004839 -0.001181 0.001476 0.000035 1Cu 1f+2 0.003456 -0.001900 0.003593 -0.003670 0.000138 -0.003762 1Cu 1f-2 0.001409 -0.004716 -0.001451 -0.000656 -0.000583 -0.000301 1Cu 1f+3 0.003942 0.001542 0.000704 0.001402 -0.000326 -0.000250 1Cu 1f-3 0.002747 -0.000121 -0.000336 -0.001361 0.000207 0.000721 2C 1s -0.002909 -0.006153 -0.000961 0.013011 -0.001256 -0.024552 2C 2s -0.007365 -0.017010 -0.003026 0.037970 -0.002788 -0.071621 2C 3s -0.100164 -0.126661 0.125967 0.018852 -0.084739 0.120606 2C 4s 0.678837 1.074258 -0.645624 -1.047084 0.509871 1.058016 2C 5s -0.090095 -0.116544 -0.253917 0.435567 -0.297338 -0.002119 2C 1pz -0.028591 -0.038504 0.046679 -0.035930 -0.043211 0.005950 2C 1px -0.024232 0.034362 -0.058049 0.036653 0.056651 0.027173 2C 1py -0.031932 -0.055383 0.030427 0.054605 -0.009686 0.039778 2C 2pz 0.230405 0.292298 -0.602642 0.250655 0.299006 -0.555751 2C 2px -0.124175 -0.281122 0.388873 -0.185921 -0.363034 -0.326727 2C 2py 0.173279 0.549136 -0.557388 -0.654837 0.131873 -0.307030 2C 3pz 0.103623 0.014500 -0.084454 0.084487 0.050183 0.197082 2C 3px -0.290670 -0.090387 0.189313 -0.088110 -0.322713 0.203386 2C 3py -0.019694 0.155247 -0.110542 -0.199449 -0.067650 0.051824 2C 1dz2 -0.196722 0.043504 0.030196 -0.161585 -0.145624 0.029124 2C 1dxz 0.260893 -0.000499 -0.092364 0.108886 0.210356 -0.121854 2C 1dyz 0.099457 -0.024013 -0.047225 0.164123 0.104110 -0.147530 2C 1dx2y2 0.198390 0.248721 -0.257393 -0.215147 0.220798 -0.033585 2C 1dxy -0.036965 0.053850 0.037906 -0.213249 -0.089657 -0.059221 2C 2dz2 0.147981 0.079673 -0.236506 0.220904 0.225012 -0.164951 2C 2dxz -0.051543 0.046523 0.023288 -0.215121 -0.197965 -0.125835 2C 2dyz -0.174136 0.043905 -0.010614 -0.366524 -0.189642 -0.107845 2C 2dx2y2 -0.383848 -0.505378 0.632010 0.121401 -0.464893 0.076966 2C 2dxy 0.414872 0.058549 -0.362452 0.596520 0.421318 0.112242 2C 1f0 -0.052773 -0.046584 0.086663 -0.056981 -0.083805 -0.026571 2C 1f+1 0.075168 0.037913 -0.107517 0.107690 0.085419 0.037519 2C 1f-1 -0.030574 -0.009384 -0.014654 -0.105801 -0.016030 -0.042845 2C 1f+2 0.008539 -0.018514 0.018474 0.054725 -0.000760 -0.023643 2C 1f-2 0.102896 0.113090 -0.106772 0.112358 0.090536 0.101850 2C 1f+3 -0.022069 0.028182 -0.032854 0.031934 -0.011714 -0.007637 2C 1f-3 -0.061128 -0.020015 0.048737 -0.053926 -0.055961 0.048983 3C 1s 0.003396 0.012466 -0.005281 -0.001758 -0.002615 -0.026553 3C 2s 0.008666 0.034701 -0.016574 -0.004937 -0.006263 -0.077224 3C 3s 0.085043 0.152174 0.065820 -0.121337 -0.111245 0.107780 3C 4s -0.606803 -1.625012 0.129143 0.799741 0.732050 1.209874 3C 5s 0.268433 0.312762 -0.523392 0.113924 -0.087308 -0.071657 3C 1pz 0.031928 0.037311 -0.012595 -0.073778 0.002942 0.019864 3C 1px -0.006837 0.093090 0.049807 -0.004437 -0.075612 -0.006636 3C 1py -0.035821 -0.031164 -0.041172 0.010030 0.034300 -0.012821 3C 2pz -0.087546 -0.440291 0.321727 0.822828 0.004558 -0.229738 3C 2px -0.161284 -0.688974 -0.264567 0.160022 0.504113 -0.104768 3C 2py 0.056397 0.073746 0.118271 -0.283393 -0.173173 0.717025 3C 3pz 0.114182 -0.089934 0.062970 0.247790 -0.118285 0.086323 3C 3px -0.304690 -0.196424 -0.114386 0.020828 0.317610 -0.022027 3C 3py -0.076387 -0.030177 0.068790 0.014445 0.034841 -0.226162 3C 1dz2 0.132225 0.263471 -0.069031 -0.224582 -0.100943 0.000785 3C 1dxz -0.047948 0.073867 -0.176081 -0.266722 0.145965 -0.069398 3C 1dyz 0.129182 -0.003049 0.025434 0.008966 -0.094712 0.137918 3C 1dx2y2 0.055329 -0.052682 -0.009972 0.021719 -0.010405 0.058695 3C 1dxy -0.363644 -0.153554 -0.040827 -0.029986 0.310218 0.000443 3C 2dz2 -0.376083 -0.574669 -0.122388 0.193758 0.353787 0.009130 3C 2dxz 0.340244 0.113207 0.488192 0.566781 -0.429370 0.012978 3C 2dyz -0.041662 0.028420 -0.067168 -0.125937 0.061151 0.084770 3C 2dx2y2 0.164343 0.256850 0.081560 -0.207732 -0.169547 0.250657 3C 2dxy 0.247382 0.395067 0.176490 -0.020935 -0.464543 0.090916 3C 1f0 0.048068 0.030758 -0.036658 -0.034161 -0.040842 0.039209 3C 1f+1 -0.062494 -0.066633 -0.026811 -0.015582 0.056714 0.063450 3C 1f-1 0.039669 0.070781 0.042059 -0.031481 -0.019705 0.010196 3C 1f+2 0.036682 0.115301 0.064401 -0.013972 -0.050651 -0.025100 3C 1f-2 -0.084626 -0.089718 -0.137053 -0.047441 0.088490 0.004321 3C 1f+3 0.063953 0.066090 0.083989 0.045586 -0.070345 0.031452 3C 1f-3 0.048034 0.106848 0.108333 0.036320 -0.097943 0.019894 4C 1s -0.001619 0.002408 -0.002321 -0.003143 -0.000318 -0.003581 4C 2s -0.006000 0.006385 -0.006293 -0.009676 -0.001562 -0.010269 4C 3s 0.163638 0.143510 -0.105871 -0.216323 0.078837 0.192610 4C 4s -0.665978 -0.863958 0.782226 1.356013 -0.339239 -0.512036 4C 5s -0.111208 -0.861448 1.373189 1.116643 0.082832 -0.016438 4C 1pz -0.027169 -0.057066 0.034014 0.096656 0.005890 -0.031249 4C 1px -0.010682 -0.076380 0.053055 -0.052370 -0.116177 -0.008498 4C 1py -0.015660 -0.045215 0.018690 -0.000792 -0.041243 -0.008966 4C 2pz -0.008880 0.437031 -0.472762 -0.426296 0.087782 -0.206651 4C 2px 0.778033 0.399392 -0.569808 0.488463 0.678978 -0.177196 4C 2py 0.291290 0.318967 -0.394068 0.122746 0.306790 -0.216508 4C 3pz 0.080378 -0.198925 0.364877 0.708899 -0.091622 0.430186 4C 3px -0.238758 -0.452286 0.298976 -0.354665 -0.203884 -0.370338 4C 3py -0.098524 -0.434330 0.421613 0.418260 -0.146236 0.315888 4C 1dz2 0.118403 0.101666 -0.130297 0.021161 0.084560 0.033669 4C 1dxz -0.245957 -0.135780 0.086527 -0.188269 -0.123906 -0.006390 4C 1dyz -0.064594 -0.041109 -0.101482 0.058601 0.013349 -0.140675 4C 1dx2y2 -0.085762 0.026442 -0.119290 -0.146049 0.035491 0.131688 4C 1dxy 0.014928 0.026763 0.239087 -0.185581 -0.140480 -0.107033 4C 2dz2 -0.658157 -0.420265 0.565709 -0.088462 -0.417359 0.046070 4C 2dxz 1.005460 0.246350 -0.346875 0.596953 0.502949 -0.003942 4C 2dyz 0.022052 -0.038704 0.183805 0.074180 -0.009450 0.250004 4C 2dx2y2 0.208160 -0.040174 0.001538 0.536981 0.071354 -0.253968 4C 2dxy 0.378254 -0.070173 -0.228020 0.376983 0.252100 -0.069796 4C 1f0 -0.050854 0.073103 -0.082292 -0.115193 0.022406 0.049361 4C 1f+1 0.108944 0.123119 -0.065791 -0.148371 0.034402 -0.011793 4C 1f-1 -0.080476 -0.000972 0.048210 -0.161537 -0.091985 0.153263 4C 1f+2 -0.045545 -0.039541 0.056169 -0.003756 -0.053407 -0.063234 4C 1f-2 0.160056 0.013407 -0.113469 0.108924 0.136063 0.043895 4C 1f+3 0.006022 0.040250 -0.097163 -0.038138 0.087116 0.067775 4C 1f-3 -0.082442 -0.046534 0.043405 0.009037 -0.031028 -0.061737 5C 1s 0.001452 -0.000903 0.003548 0.004241 -0.001832 -0.003165 5C 2s 0.005559 -0.001468 0.011456 0.012244 -0.006692 -0.009118 5C 3s 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0.008423 0.005039 30O 1f+2 -0.011856 -0.005401 -0.019292 -0.006195 0.013817 0.003163 30O 1f-2 -0.004345 0.008546 -0.008221 0.001011 0.004410 -0.006134 30O 1f+3 -0.019848 -0.003932 -0.010403 0.000571 0.006989 -0.004591 30O 1f-3 -0.000110 -0.012506 0.003075 -0.003130 0.003416 0.011368 31O 1s -0.003115 -0.003402 0.004324 0.006779 0.005784 -0.003502 31O 2s -0.013324 -0.012304 0.013017 0.022211 0.021019 -0.011061 31O 3s 0.172893 0.075658 -0.127500 -0.174401 -0.203716 0.042541 31O 4s -0.889447 0.181964 0.560436 0.429985 0.824652 0.214756 31O 5s 0.134559 -0.274372 0.998358 0.205091 -0.283283 0.216482 31O 1pz 0.055970 -0.248214 -0.203515 -0.110160 -0.174945 -0.053323 31O 1px -0.070249 -0.008528 0.046824 0.000713 -0.025330 0.099470 31O 1py 0.007448 0.036364 0.076968 0.001995 0.018272 0.009886 31O 2pz -0.252710 0.457580 0.541103 0.277334 0.424261 0.186440 31O 2px 0.438450 -0.107775 -0.305068 -0.107514 -0.165092 -0.269124 31O 2py 0.090324 -0.150428 -0.294211 -0.021095 -0.163380 -0.081422 31O 3pz 0.293466 -0.782274 -0.177868 -0.116095 -0.362630 0.076612 31O 3px -0.071119 -0.015635 -0.570800 -0.072099 -0.223374 0.188152 31O 3py -0.457595 0.670783 0.393005 -0.066971 0.293791 -0.032461 31O 1dz2 -0.006516 0.004828 -0.003558 0.001301 0.006477 0.001491 31O 1dxz 0.008193 -0.002963 -0.011079 -0.002255 -0.005279 -0.000930 31O 1dyz 0.002007 -0.007719 -0.007465 -0.008184 0.003931 0.001506 31O 1dx2y2 0.001925 -0.000093 0.000527 0.000800 -0.000538 0.001972 31O 1dxy -0.005412 0.001724 0.001387 0.004912 -0.000702 0.003036 31O 2dz2 -0.004491 0.008109 0.029079 0.059714 0.026503 0.059807 31O 2dxz 0.042800 0.074111 -0.041847 -0.021426 0.021700 -0.026974 31O 2dyz -0.095253 0.039523 -0.016469 -0.029090 0.113096 0.049761 31O 2dx2y2 -0.134040 0.039686 0.052505 0.042106 0.088044 0.015556 31O 2dxy -0.038022 -0.048895 -0.043070 -0.014768 -0.026447 0.018338 31O 1f0 0.008834 -0.011328 -0.015130 -0.011431 -0.011644 -0.007314 31O 1f+1 0.003249 0.027381 -0.003464 0.006962 0.008217 -0.000867 31O 1f-1 0.013400 0.019350 0.001954 0.013816 0.006582 -0.005015 31O 1f+2 -0.012148 0.005447 0.019204 0.007638 0.012807 -0.003890 31O 1f-2 -0.003959 -0.008246 0.008234 -0.000693 0.005297 0.004447 31O 1f+3 -0.019665 0.004293 0.010187 0.000452 0.006337 0.004763 31O 1f-3 0.000137 0.012764 -0.002230 0.003363 0.002776 -0.012518 32O 1s 0.011840 0.000566 -0.000288 -0.001176 0.000278 0.016597 32O 2s 0.039711 0.001816 -0.001375 -0.004002 0.000574 0.054413 32O 3s -0.251052 -0.010827 0.017894 0.024563 0.005720 -0.302269 32O 4s 0.292358 -0.000291 0.003892 -0.085276 -0.024007 0.496869 32O 5s -0.135848 0.070706 -0.249740 0.356250 -0.080209 -1.932124 32O 1pz 0.051729 0.011854 -0.007420 0.003724 -0.003314 0.001831 32O 1px -0.147097 0.000891 -0.009009 0.000790 -0.001171 0.019891 32O 1py -0.004438 0.000220 0.020886 -0.025770 -0.010610 0.115656 32O 2pz -0.107778 -0.063308 0.008406 0.029981 0.200319 -0.093558 32O 2px 0.292096 -0.022688 0.048118 -0.023877 0.092121 0.173380 32O 2py -0.027838 0.002964 -0.051820 0.064662 -0.001370 -0.406691 32O 3pz 0.012992 0.025702 -0.007024 -0.031816 0.198536 0.108568 32O 3px -0.016764 0.060114 -0.079890 0.132257 0.083151 -0.374924 32O 3py -0.013370 0.017012 0.000434 0.008162 -0.066450 -0.181432 32O 1dz2 0.001511 -0.000712 0.002186 -0.003500 -0.003010 0.006188 32O 1dxz 0.001386 0.000370 0.001724 -0.000094 0.004146 0.008397 32O 1dyz 0.000220 0.003160 -0.000639 -0.000985 -0.007673 0.002142 32O 1dx2y2 -0.000793 0.001679 -0.000450 0.003374 0.001334 -0.008880 32O 1dxy -0.000486 0.000094 -0.004258 0.000413 -0.003784 -0.003553 32O 2dz2 -0.017458 0.005899 0.006502 0.002478 0.030642 -0.066655 32O 2dxz -0.017593 -0.004873 0.002223 -0.020365 -0.054464 -0.025852 32O 2dyz -0.018004 -0.006782 -0.020881 0.022075 0.088954 -0.028448 32O 2dx2y2 0.015270 0.011175 -0.015047 0.019277 -0.022171 -0.047931 32O 2dxy 0.046212 0.005708 0.022225 -0.012444 0.039208 0.089944 32O 1f0 0.000330 -0.000983 0.001991 -0.001866 -0.003244 -0.008176 32O 1f+1 -0.000596 0.001087 -0.000795 0.000366 -0.001971 0.005500 32O 1f-1 -0.002292 -0.002092 0.003258 -0.001105 0.002825 -0.006855 32O 1f+2 -0.001025 0.000246 -0.002488 0.000900 -0.000763 0.002532 32O 1f-2 -0.001904 0.002693 0.002180 -0.001274 -0.006282 -0.004102 32O 1f+3 -0.000987 0.000142 -0.000902 0.002209 -0.000045 -0.007112 32O 1f-3 -0.002152 -0.002869 -0.004951 0.000610 0.002665 0.003730 33O 1s -0.004820 0.012798 -0.008962 -0.001132 -0.009280 -0.000018 33O 2s -0.018362 0.042731 -0.029077 -0.004849 -0.032026 -0.001428 33O 3s 0.204232 -0.322686 0.226435 0.037446 0.268442 0.020650 33O 4s -0.923865 0.736486 -0.655002 0.154334 -0.884906 -0.013634 33O 5s 0.000653 -0.028594 -0.018407 -0.513093 0.619802 -0.225332 33O 1pz 0.022897 -0.074501 0.056280 -0.051596 0.051453 -0.077113 33O 1px -0.081104 -0.007007 -0.084035 0.051195 -0.028161 0.058507 33O 1py 0.022459 -0.054530 0.212815 -0.159019 0.194447 -0.139525 33O 2pz -0.186122 0.205338 -0.173795 0.140315 -0.204329 0.146204 33O 2px 0.482876 -0.136985 0.332173 -0.149461 0.242361 -0.058463 33O 2py -0.037893 0.135063 -0.374542 0.241247 -0.329303 0.276826 33O 3pz 0.403058 -0.337216 0.270167 -0.759621 0.322486 -0.295262 33O 3px -0.043446 -0.240052 0.008748 0.199997 0.028142 0.133491 33O 3py 0.137650 -0.090227 0.473891 -0.466991 0.396987 -0.179714 33O 1dz2 -0.001773 0.003501 -0.000672 0.000460 0.001613 0.000753 33O 1dxz 0.008957 -0.002780 0.011340 -0.002665 0.000909 -0.001621 33O 1dyz -0.001770 0.001593 -0.007872 0.004678 -0.000536 0.002045 33O 1dx2y2 -0.002005 0.006532 -0.000300 0.001952 -0.000763 0.003274 33O 1dxy 0.010060 -0.003511 0.002316 -0.004367 0.008184 -0.001665 33O 2dz2 0.143453 -0.075932 0.095496 -0.037648 0.128812 0.001444 33O 2dxz 0.017095 0.045278 -0.028985 0.078589 -0.079498 0.050453 33O 2dyz 0.074233 0.023537 -0.032098 -0.002505 0.058025 0.036054 33O 2dx2y2 -0.071508 0.027518 0.018669 -0.039152 0.016455 -0.050740 33O 2dxy 0.002602 -0.033900 0.003236 0.036259 -0.009228 -0.060966 33O 1f0 0.011560 -0.003148 -0.007112 -0.006236 -0.001735 0.016899 33O 1f+1 -0.010286 0.010283 -0.000469 0.004109 -0.003103 0.000967 33O 1f-1 -0.007456 -0.001014 0.005831 -0.007245 0.005422 -0.000161 33O 1f+2 -0.004667 0.008359 -0.011829 0.003857 -0.011995 -0.000654 33O 1f-2 0.009662 -0.010535 -0.024318 0.016444 -0.013274 -0.003949 33O 1f+3 -0.012110 0.012402 -0.020268 0.008136 -0.017839 0.004819 33O 1f-3 0.003621 -0.011534 -0.012246 0.010826 -0.006621 0.001163 34O 1s 0.005003 -0.005932 -0.000993 0.011200 -0.009902 0.003339 34O 2s 0.019394 -0.017774 -0.001799 0.038562 -0.034182 0.011929 34O 3s -0.225816 0.143819 0.001116 -0.275384 0.277071 -0.079707 34O 4s 1.034059 -0.544359 -0.175623 0.324898 -0.829245 0.057031 34O 5s 0.116123 -0.429840 0.469999 -0.024916 0.557766 -0.318936 34O 1pz -0.005508 0.188544 0.145712 0.099387 0.142125 0.005641 34O 1px -0.089882 0.192252 0.078781 0.116971 0.041039 0.021603 34O 1py -0.035366 -0.063060 -0.068668 0.021872 -0.057974 0.035637 34O 2pz -0.031611 -0.334070 -0.234268 -0.140587 -0.218413 0.036603 34O 2px 0.585473 -0.566762 -0.194090 -0.219129 -0.261234 -0.126208 34O 2py 0.084538 0.111754 0.137345 -0.017615 0.104458 -0.095900 34O 3pz -0.069448 0.401624 0.300154 0.234352 0.317390 0.194350 34O 3px -0.189925 0.230379 0.560396 0.374219 0.043384 0.023976 34O 3py 0.311158 -0.473650 -0.684402 -0.105079 -0.320391 0.035213 34O 1dz2 -0.005213 0.006382 0.005915 -0.002943 0.000361 -0.000265 34O 1dxz 0.007373 -0.005421 -0.004878 -0.003841 -0.007340 0.000299 34O 1dyz 0.004578 0.003723 0.000731 0.000972 -0.003389 0.004720 34O 1dx2y2 0.008175 -0.011954 -0.001191 -0.004850 -0.002450 -0.004335 34O 1dxy -0.005436 0.007605 0.001660 0.001927 -0.002481 0.005524 34O 2dz2 0.004843 -0.051230 -0.047971 -0.049957 -0.087068 0.007898 34O 2dxz -0.044358 -0.063743 -0.035492 0.032724 0.005616 0.081658 34O 2dyz 0.054406 0.033770 0.019993 -0.015693 -0.020216 0.029506 34O 2dx2y2 0.113080 -0.031995 0.075935 0.008896 0.002563 -0.039506 34O 2dxy 0.137098 -0.102224 -0.051027 -0.020069 -0.135188 -0.002646 34O 1f0 -0.007686 -0.012438 -0.009668 -0.011441 -0.011050 -0.005239 34O 1f+1 -0.012436 0.018606 0.003487 -0.005739 0.012713 -0.004725 34O 1f-1 -0.003357 -0.003668 0.003895 0.000086 0.002067 0.006439 34O 1f+2 0.004727 0.013809 0.007239 0.016952 0.010222 0.014430 34O 1f-2 -0.012578 -0.009633 -0.005622 -0.003860 -0.005189 -0.007453 34O 1f+3 -0.014468 -0.003977 0.006007 -0.009140 0.006227 0.011400 34O 1f-3 -0.009118 0.006905 0.012323 -0.007473 0.009255 0.001376 35O 1s 0.003024 -0.000992 -0.008715 -0.007835 0.006711 -0.000640 35O 2s 0.013174 -0.004081 -0.030487 -0.025447 0.024023 -0.000210 35O 3s -0.182188 0.042494 0.194450 0.225286 -0.224020 -0.024861 35O 4s 0.963708 -0.272428 0.055105 -0.777389 0.860383 0.123592 35O 5s -0.027879 0.406765 0.106149 -0.767481 -0.198249 0.335474 35O 1pz 0.046952 0.039292 0.010248 0.015361 -0.020528 0.064559 35O 1px -0.077199 -0.007370 -0.098340 0.090816 -0.015607 -0.051390 35O 1py -0.048949 0.065353 -0.248609 0.186342 -0.167520 0.103246 35O 2pz -0.148379 -0.094262 0.000781 -0.022252 0.044674 -0.120104 35O 2px 0.512798 -0.074869 0.350566 -0.448367 0.297603 0.122995 35O 2py 0.238972 -0.132157 0.483977 -0.510684 0.390274 -0.137460 35O 3pz -0.350568 0.505551 -0.361833 0.445614 -0.382572 0.329301 35O 3px -0.320957 0.213315 -0.418815 -0.111224 0.079402 0.220849 35O 3py -0.267626 0.304899 -0.675675 0.209085 -0.415755 0.421643 35O 1dz2 -0.006351 -0.005091 -0.009441 0.002131 -0.003336 -0.001085 35O 1dxz 0.004201 0.001325 0.002124 -0.000854 -0.001710 -0.003771 35O 1dyz -0.003361 0.003980 0.004932 -0.001685 -0.005797 -0.008087 35O 1dx2y2 -0.000790 0.002131 -0.001351 -0.005015 -0.005400 -0.002493 35O 1dxy 0.009078 -0.002416 0.005791 -0.011994 0.004516 -0.004681 35O 2dz2 -0.080316 -0.044704 -0.029975 0.024925 -0.036069 -0.047055 35O 2dxz -0.102299 0.022201 -0.063706 0.076471 -0.101567 -0.002305 35O 2dyz -0.109039 0.024341 -0.027566 0.018010 -0.075052 -0.078286 35O 2dx2y2 0.058780 0.012894 -0.028560 0.062917 -0.025093 0.006409 35O 2dxy -0.009301 0.051372 -0.067636 -0.056603 -0.078118 0.013819 35O 1f0 0.010096 -0.007293 -0.003479 -0.011027 0.005219 0.001197 35O 1f+1 -0.004203 0.002993 0.001875 -0.004417 0.001082 0.008956 35O 1f-1 -0.003575 0.003684 0.012167 0.001764 0.000012 -0.003175 35O 1f+2 -0.022333 0.013461 0.004972 0.004987 -0.004341 -0.012851 35O 1f-2 -0.003469 0.006389 0.002082 0.009598 -0.006556 0.010549 35O 1f+3 0.006950 -0.000736 -0.032991 0.004224 -0.020573 0.019345 35O 1f-3 -0.015140 0.004260 0.003566 0.023861 -0.011953 -0.006086 474 475 476 477 478 479 3.10584 3.11015 3.12073 3.12667 3.13527 3.14979 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.001198 0.001544 0.000974 0.000770 -0.001052 -0.010450 0Cu 2s -0.000387 -0.000738 -0.000737 0.000133 -0.000924 -0.005020 0Cu 3s -0.017033 0.019819 0.012070 0.010751 -0.015970 -0.151417 0Cu 4s 0.020409 -0.016244 -0.005527 -0.012815 0.023728 0.199763 0Cu 5s 0.030963 -0.085860 -0.033870 0.140746 -0.103550 -0.518758 0Cu 6s -0.032079 -0.127777 0.092494 -0.064911 -0.152156 -0.784851 0Cu 1pz 0.041446 0.015684 -0.002999 -0.036208 -0.003768 -0.017822 0Cu 1px 0.019460 -0.006961 0.019935 -0.003883 0.006489 0.055806 0Cu 1py -0.012368 0.041567 -0.024214 -0.000978 0.002203 0.009319 0Cu 2pz -0.164300 -0.062919 0.013557 0.149194 0.014795 0.071858 0Cu 2px -0.077210 0.027641 -0.078809 0.017588 -0.026096 -0.223226 0Cu 2py 0.049866 -0.164639 0.101449 0.002497 -0.008831 -0.037389 0Cu 3pz 0.301358 0.122367 -0.031449 -0.312348 -0.026299 -0.141377 0Cu 3px 0.142406 -0.051542 0.141426 -0.046770 0.050455 0.426987 0Cu 3py -0.098800 0.301147 -0.222463 0.001666 0.017526 0.071396 0Cu 1dz2 -0.001248 0.023088 0.003151 -0.012087 0.002568 0.001288 0Cu 1dxz -0.014733 -0.003603 -0.002937 0.021400 0.012763 -0.009353 0Cu 1dyz -0.011046 0.010255 -0.009535 0.007064 -0.044085 0.008687 0Cu 1dx2y2 -0.011854 -0.018908 -0.009218 0.016439 0.001290 -0.007925 0Cu 1dxy 0.020145 -0.012014 0.025834 0.007032 -0.012560 -0.012923 0Cu 2dz2 0.000862 -0.018631 -0.003388 0.015042 0.002339 0.003081 0Cu 2dxz 0.019108 0.005527 0.003535 -0.023869 -0.012940 0.020425 0Cu 2dyz 0.014029 -0.009395 0.010658 0.002293 0.055360 -0.010007 0Cu 2dx2y2 0.014285 0.011543 0.009809 -0.016607 -0.003631 -0.001950 0Cu 2dxy -0.016027 0.013854 -0.027475 -0.003853 0.013439 0.010866 0Cu 3dz2 -0.005022 -0.058422 -0.011922 -0.032363 -0.091019 -0.018797 0Cu 3dxz -0.000206 0.002844 0.026232 0.011030 -0.014456 -0.058313 0Cu 3dyz -0.019280 -0.004153 0.001439 -0.091927 -0.126990 0.012009 0Cu 3dx2y2 -0.000096 0.071438 -0.004660 -0.010910 -0.007930 0.075656 0Cu 3dxy -0.070321 0.015156 0.004073 -0.058768 -0.033681 0.041416 0Cu 4pz -0.860629 -0.390265 -0.222638 0.473768 0.064927 0.324692 0Cu 4px -0.404266 0.137485 -0.266471 -0.031288 -0.097072 -1.018227 0Cu 4py 0.309891 -0.884508 0.288313 0.200592 -0.072336 -0.119929 0Cu 4dz2 -0.063481 -0.133381 0.084742 0.219981 -0.365928 0.019992 0Cu 4dxz 0.038213 -0.109812 -0.019974 0.065473 -0.108610 0.030756 0Cu 4dyz -0.293177 -0.053517 -0.057468 0.574864 -0.202260 -0.008057 0Cu 4dx2y2 -0.095931 0.034576 -0.073809 -0.122992 -0.187150 0.163308 0Cu 4dxy -0.134485 -0.055298 0.064400 0.235263 -0.207624 0.271655 0Cu 1f0 -0.000454 0.001214 -0.004317 0.003432 0.000144 0.002636 0Cu 1f+1 0.002230 -0.000320 -0.001241 -0.004446 0.000001 -0.002006 0Cu 1f-1 0.002385 0.001990 -0.008375 -0.006130 -0.001931 -0.000130 0Cu 1f+2 -0.003595 0.002046 -0.000020 0.011376 -0.001242 -0.004811 0Cu 1f-2 0.000596 0.002800 -0.007768 0.001022 0.001401 -0.002198 0Cu 1f+3 0.001302 -0.001074 0.004179 -0.005785 0.000152 -0.004662 0Cu 1f-3 0.000403 0.002404 -0.004934 0.001465 -0.001583 -0.002751 1Cu 1s 0.001818 -0.001402 0.001159 0.000714 0.001010 0.010600 1Cu 2s 0.000186 0.000475 -0.000759 0.000121 0.000792 0.005212 1Cu 3s 0.025178 -0.018326 0.014553 0.009963 0.015175 0.153786 1Cu 4s -0.026320 0.016632 -0.008039 -0.012120 -0.021498 -0.204145 1Cu 5s 0.003481 0.093754 -0.049477 0.136706 0.092809 0.563695 1Cu 6s 0.020956 0.128241 0.066742 -0.073277 0.157292 0.765912 1Cu 1pz 0.044059 0.019323 0.002179 0.031945 -0.006636 -0.017182 1Cu 1px 0.012850 -0.010127 -0.018426 0.003003 0.003997 0.053406 1Cu 1py -0.012846 0.043848 0.017241 -0.000952 0.001673 0.006962 1Cu 2pz -0.175104 -0.078101 -0.010088 -0.132472 0.026723 0.069361 1Cu 2px -0.051400 0.040016 0.072942 -0.014116 -0.016079 -0.213875 1Cu 2py 0.051876 -0.174645 -0.073968 0.005028 -0.006864 -0.028135 1Cu 3pz 0.324394 0.154631 0.023536 0.283134 -0.052181 -0.137021 1Cu 3px 0.098218 -0.072735 -0.131455 0.040518 0.031411 0.411061 1Cu 3py -0.102825 0.326029 0.173418 -0.014425 0.014593 0.054847 1Cu 1dz2 -0.000155 -0.026427 0.005864 -0.010635 -0.000925 -0.002479 1Cu 1dxz 0.014095 0.005588 -0.003049 0.018992 -0.014946 0.008382 1Cu 1dyz 0.011908 -0.011435 -0.007715 0.011326 0.044998 -0.009123 1Cu 1dx2y2 0.014688 0.018361 -0.011502 0.015460 -0.001762 0.009527 1Cu 1dxy -0.021235 0.018041 0.022667 0.007066 0.012077 0.008278 1Cu 2dz2 0.000363 0.023416 -0.005931 0.013102 -0.005642 -0.002206 1Cu 2dxz -0.018739 -0.007688 0.003692 -0.021121 0.015522 -0.019669 1Cu 2dyz -0.015247 0.012007 0.008097 -0.003945 -0.060766 0.009543 1Cu 2dx2y2 -0.017033 -0.011312 0.011286 -0.016280 0.003684 0.000636 1Cu 2dxy 0.017763 -0.020210 -0.024172 -0.003888 -0.014550 -0.005825 1Cu 3dz2 0.007015 0.052736 -0.017251 -0.026753 0.098329 0.023581 1Cu 3dxz 0.003448 0.001547 0.026591 0.011415 0.013500 0.061124 1Cu 3dyz 0.019125 -0.003882 0.004432 -0.077620 0.145834 -0.005341 1Cu 3dx2y2 -0.004395 -0.071928 0.004704 -0.004639 0.010095 -0.081050 1Cu 3dxy 0.067302 -0.019004 0.006768 -0.056779 0.043484 -0.037129 1Cu 4pz -0.911595 -0.390146 0.239762 -0.395942 0.112559 0.319270 1Cu 4px -0.306341 0.185364 0.238374 0.049734 -0.070251 -0.985968 1Cu 4py 0.296734 -0.893426 -0.150258 -0.168505 -0.047923 -0.064912 1Cu 4dz2 0.092027 0.174856 0.062881 0.232219 0.336101 -0.001908 1Cu 4dxz 0.038363 0.111678 -0.022899 0.082151 0.121121 0.007476 1Cu 4dyz 0.309710 0.103453 -0.065777 0.572946 0.091768 -0.006386 1Cu 4dx2y2 0.031120 -0.071340 -0.062047 -0.114066 0.175515 -0.213934 1Cu 4dxy 0.118290 0.074636 0.071119 0.235094 0.157470 -0.280813 1Cu 1f0 -0.000547 0.001628 0.004345 -0.003626 0.000503 0.002651 1Cu 1f+1 0.002590 0.000063 0.001359 0.004404 -0.000352 -0.002023 1Cu 1f-1 0.002850 0.003805 0.008270 0.006016 -0.002577 -0.000157 1Cu 1f+2 -0.004061 0.001128 -0.000211 -0.011641 -0.000119 -0.004856 1Cu 1f-2 0.000466 0.003886 0.007464 -0.001120 0.001475 -0.002426 1Cu 1f+3 0.001855 -0.001300 -0.004038 0.005999 -0.000363 -0.004622 1Cu 1f-3 0.000177 0.002877 0.004631 -0.001791 -0.001466 -0.002687 2C 1s 0.009543 0.000883 0.005350 0.004259 -0.000761 0.001485 2C 2s 0.027309 0.003838 0.015100 0.012115 -0.002542 0.003606 2C 3s -0.031674 -0.351370 0.003060 -0.029268 0.041319 0.068835 2C 4s -0.797437 1.752024 -0.414204 -0.005748 -0.111268 -0.555194 2C 5s 0.634325 -0.717617 0.204232 -0.108998 -0.268969 0.181231 2C 1pz 0.007131 -0.034170 0.024294 0.022582 0.022987 0.026538 2C 1px -0.007512 -0.020835 -0.060476 -0.055541 -0.027768 -0.064043 2C 1py -0.038570 -0.135883 -0.016799 -0.014980 0.008625 0.013119 2C 2pz -0.210984 0.779406 -0.128337 0.185658 -0.064685 -0.403569 2C 2px 0.078800 0.279356 0.478035 0.324519 0.052812 0.564738 2C 2py -0.061311 1.149952 0.077437 0.302240 -0.104039 -0.179548 2C 3pz 0.168432 -0.209226 -0.105895 -0.065942 0.100810 0.130124 2C 3px -0.068301 -0.062452 0.223987 0.041208 -0.481677 -0.185099 2C 3py 0.023982 0.289753 0.085407 -0.016395 -0.153301 -0.126591 2C 1dz2 0.107294 0.196704 0.196297 0.143244 -0.255649 -0.149564 2C 1dxz 0.071824 -0.136383 -0.243897 -0.167604 0.342921 0.125602 2C 1dyz 0.008428 -0.110801 -0.091703 -0.066221 0.106492 0.056125 2C 1dx2y2 0.249602 0.321944 -0.157003 -0.118317 0.128493 -0.113933 2C 1dxy 0.118717 0.228187 0.078945 0.071300 0.008362 0.000508 2C 2dz2 -0.189422 -0.021521 -0.259191 -0.068125 0.162771 -0.056555 2C 2dxz -0.105415 0.312657 0.333279 0.273734 -0.231501 0.036784 2C 2dyz 0.011014 0.586251 0.205794 0.217410 -0.075114 -0.016617 2C 2dx2y2 -0.070451 -0.461948 0.287475 0.098287 -0.024137 0.359411 2C 2dxy -0.033349 -0.302596 -0.223891 -0.135442 -0.041670 -0.162549 2C 1f0 -0.167039 -0.038393 -0.032410 -0.001429 0.064208 0.092146 2C 1f+1 -0.153463 -0.051921 0.003575 0.027585 -0.069917 -0.035298 2C 1f-1 0.020893 0.118962 0.011919 0.011803 0.071180 0.049228 2C 1f+2 -0.064645 -0.058560 0.040655 0.008176 0.021880 0.072988 2C 1f-2 -0.036361 0.018612 -0.007425 0.022808 -0.135745 -0.138845 2C 1f+3 0.009168 0.063337 0.045317 0.073712 -0.040609 -0.074078 2C 1f-3 -0.005571 -0.029539 0.029940 0.036502 0.031163 0.013263 3C 1s 0.001636 -0.009243 0.006044 0.000385 0.001152 0.001554 3C 2s 0.005927 -0.026236 0.016897 0.001873 0.003006 0.005812 3C 3s -0.364130 0.001799 -0.003649 0.011742 0.054008 -0.123673 3C 4s 1.712485 0.896628 -0.428633 -0.261607 -0.394967 0.549805 3C 5s -0.699128 -0.580832 0.219841 0.098721 -0.090490 0.644544 3C 1pz -0.126634 0.030595 -0.032298 0.020751 0.022571 -0.023489 3C 1px -0.046659 -0.012080 0.054613 -0.065590 0.020354 -0.085617 3C 1py 0.043757 0.011043 -0.000301 0.002705 -0.000973 0.019418 3C 2pz 1.026289 0.033190 0.140862 -0.398345 -0.271421 0.276604 3C 2px 0.413396 0.216999 -0.293747 0.321841 -0.013979 0.747916 3C 2py -0.828813 -0.218112 -0.120614 0.293988 0.099745 -0.166026 3C 3pz 0.249637 0.005815 0.049004 -0.135693 -0.221503 0.293731 3C 3px 0.130546 -0.145557 -0.058319 0.310805 0.322788 -0.191510 3C 3py 0.224521 0.105099 0.001459 0.025188 0.060063 -0.130251 3C 1dz2 -0.324585 0.223644 0.034645 -0.059809 0.067978 -0.154712 3C 1dxz -0.302039 0.159227 -0.130403 0.145837 0.138303 -0.082765 3C 1dyz -0.031419 0.050402 0.069020 -0.142949 -0.137393 0.091216 3C 1dx2y2 0.043784 0.063587 0.024368 -0.046932 -0.076228 0.073798 3C 1dxy 0.058489 -0.049912 -0.269559 0.363780 0.319323 -0.192114 3C 2dz2 0.285964 -0.113509 -0.147667 0.184979 -0.086739 0.366050 3C 2dxz 0.578424 -0.098152 0.242307 -0.358326 -0.189565 0.013586 3C 2dyz -0.334084 -0.008992 -0.127300 0.281100 0.154606 -0.068364 3C 2dx2y2 -0.265701 -0.189926 0.002754 0.104799 0.088119 -0.208175 3C 2dxy -0.243667 -0.064621 0.293322 -0.426205 -0.216279 -0.177376 3C 1f0 -0.106065 0.027554 0.035263 -0.015864 0.007032 0.017904 3C 1f+1 -0.055359 -0.014043 -0.055867 0.022455 -0.028953 0.044064 3C 1f-1 -0.051295 0.122982 -0.033460 0.029835 0.088364 -0.124333 3C 1f+2 -0.051091 -0.026690 -0.041352 0.060372 0.047474 -0.076930 3C 1f-2 -0.074687 0.068462 -0.028813 0.055478 -0.040405 0.100972 3C 1f+3 0.021281 0.063654 -0.021911 0.012567 0.020592 -0.034158 3C 1f-3 0.056760 -0.171998 0.018163 0.051110 0.045239 -0.110180 4C 1s 0.001869 0.002530 0.000711 -0.000146 0.000237 0.001530 4C 2s 0.005803 0.007014 0.002182 -0.001048 0.001169 0.004877 4C 3s 0.329509 0.639611 -0.022907 0.023290 -0.038258 -0.057364 4C 4s -1.506713 -3.274919 0.093771 -0.303060 0.115345 0.384471 4C 5s -1.399907 -0.888398 -0.042324 -0.612146 0.313747 -0.195662 4C 1pz 0.085220 -0.087892 0.003650 -0.014280 -0.011466 0.027882 4C 1px 0.019508 0.003333 0.079088 0.046384 0.041251 0.025370 4C 1py 0.049841 -0.021571 0.032200 0.019357 0.006832 0.023724 4C 2pz -0.932670 0.716627 -0.219957 0.193762 -0.063541 -0.587285 4C 2px 0.050155 0.249790 0.268263 0.127271 -0.020879 0.422210 4C 2py -0.665602 0.306351 -0.038682 0.115406 -0.021657 -0.091933 4C 3pz -0.124588 -0.532007 -0.024245 -0.496012 -0.457406 -0.320066 4C 3px 0.299230 0.232099 0.361437 0.141004 1.166835 0.942821 4C 3py 0.219165 -0.724881 0.061222 -0.259840 0.192532 0.225779 4C 1dz2 0.104687 0.102342 -0.053074 0.076007 -0.006721 -0.063110 4C 1dxz -0.006879 -0.008955 0.086606 -0.053075 0.003164 -0.038251 4C 1dyz -0.028488 0.097514 0.125374 0.008249 -0.085702 -0.006533 4C 1dx2y2 0.193223 0.194983 0.136506 -0.083455 -0.141802 -0.052558 4C 1dxy 0.096150 0.122611 -0.225716 0.061729 0.266446 0.112489 4C 2dz2 -0.022360 -0.419105 0.003211 -0.208906 0.043022 0.151003 4C 2dxz 0.442065 0.105288 0.090219 -0.002585 0.006106 0.348080 4C 2dyz 0.129974 -0.472234 -0.146699 -0.178381 0.076253 -0.044342 4C 2dx2y2 -0.791931 -0.613263 -0.214400 0.133347 0.153804 -0.133030 4C 2dxy -0.200858 -0.289869 0.444724 0.115323 -0.224743 0.288307 4C 1f0 0.005773 0.147031 0.030995 0.015332 -0.101856 0.046899 4C 1f+1 0.129470 0.247179 -0.032186 -0.043127 0.074590 -0.027565 4C 1f-1 -0.080296 0.042759 0.010118 0.020482 0.039716 -0.011886 4C 1f+2 -0.104403 -0.084055 0.020501 0.042774 0.084337 -0.024493 4C 1f-2 -0.016307 -0.053453 -0.080384 -0.036619 0.015979 -0.023676 4C 1f+3 -0.026981 -0.021000 -0.021497 0.008600 0.025637 0.001942 4C 1f-3 0.147205 0.088430 0.054577 0.020441 0.039682 0.042306 5C 1s 0.003332 -0.001412 0.001487 0.000207 0.000387 -0.001764 5C 2s 0.009463 -0.004751 0.004832 0.000829 0.001320 -0.006191 5C 3s 0.666162 -0.266581 0.035626 -0.130082 -0.046068 -0.023535 5C 4s -3.385386 1.221722 -0.228297 0.774596 0.230648 0.110085 5C 5s -0.911129 1.284012 -0.275146 0.675162 -0.042497 -0.107091 5C 1pz -0.015764 -0.055340 0.036794 -0.038538 0.018819 -0.027033 5C 1px -0.029365 -0.002270 -0.035211 0.070104 -0.027462 0.014132 5C 1py 0.075755 0.089197 -0.040076 0.016643 -0.028091 0.041978 5C 2pz 0.196148 0.618753 -0.129140 -0.086445 -0.120947 0.165956 5C 2px 0.258376 0.397324 -0.107720 0.156688 0.035918 0.662811 5C 2py -0.670191 -0.824198 0.148641 0.205733 0.281037 -0.537387 5C 3pz -0.627582 -0.302004 0.040016 0.188681 0.220329 -0.158716 5C 3px -0.636099 0.405963 -0.322483 0.323007 -0.832889 1.340882 5C 3py 0.358062 0.078758 -0.079864 -0.319677 0.020476 -0.290488 5C 1dz2 -0.203547 0.189635 -0.000841 0.207002 0.167281 -0.120509 5C 1dxz -0.135960 0.112882 -0.083550 -0.258854 -0.161376 0.174796 5C 1dyz -0.154747 0.012801 -0.040298 0.019959 -0.053736 0.074648 5C 1dx2y2 -0.001138 0.036456 -0.009754 0.015400 -0.008945 -0.014437 5C 1dxy 0.000582 -0.054047 -0.066275 -0.126362 -0.040827 0.018088 5C 2dz2 0.719881 -0.560742 0.135619 -0.377900 -0.264753 -0.053554 5C 2dxz 0.334194 -0.419164 0.041349 0.439973 0.216694 0.011442 5C 2dyz 0.586096 0.023097 0.070575 -0.069017 0.059129 -0.016629 5C 2dx2y2 -0.037248 0.409338 -0.092229 -0.024585 -0.097455 0.471701 5C 2dxy 0.017038 0.252721 -0.057487 -0.077425 -0.010861 -0.022267 5C 1f0 0.072985 -0.126267 0.062662 0.038526 0.016815 -0.023561 5C 1f+1 0.054908 -0.092648 0.008425 0.032313 0.025010 -0.052871 5C 1f-1 0.059887 0.033539 0.040724 -0.058174 -0.001590 -0.007953 5C 1f+2 0.012455 -0.017469 0.019437 -0.010168 -0.052595 0.014612 5C 1f-2 -0.122744 0.062243 -0.081171 0.079860 -0.032941 0.077348 5C 1f+3 0.159145 -0.046564 0.017271 -0.035732 -0.122495 -0.019871 5C 1f-3 -0.266063 0.091246 0.014620 -0.036120 -0.047641 -0.007436 6C 1s -0.002963 0.001545 0.001399 0.000382 0.000024 0.001726 6C 2s -0.008395 0.005134 0.004454 0.001410 -0.000182 0.006015 6C 3s -0.686007 0.253975 -0.003644 -0.112367 0.066842 0.007323 6C 4s 3.437752 -1.155994 -0.062901 0.675866 -0.373863 -0.031542 6C 5s 0.896686 -1.249047 -0.078420 0.727677 -0.142357 0.073793 6C 1pz -0.016107 -0.054887 -0.026874 0.043519 0.013925 -0.027277 6C 1px -0.032598 -0.003355 0.037765 -0.070818 -0.021333 0.014222 6C 1py 0.078504 0.089209 0.028662 -0.025354 -0.024498 0.041605 6C 2pz 0.185549 0.609845 0.054653 0.046664 -0.112524 0.141808 6C 2px 0.256171 0.393864 0.059039 -0.186369 0.061527 0.688854 6C 2py -0.655972 -0.803192 -0.075024 -0.122458 0.272851 -0.498617 6C 3pz -0.600131 -0.317093 0.009464 -0.120422 0.333921 -0.167970 6C 3px -0.587428 0.363069 0.275057 -0.382217 -0.731499 1.381413 6C 3py 0.322630 0.134268 0.007612 0.281374 -0.164786 -0.267926 6C 1dz2 0.222414 -0.174052 0.024911 0.183574 -0.188254 0.127625 6C 1dxz 0.123419 -0.137090 -0.066082 -0.246501 0.181291 -0.176451 6C 1dyz 0.140443 -0.011818 -0.034387 0.019708 0.046659 -0.074941 6C 1dx2y2 0.000439 -0.036235 -0.004541 0.014877 0.009225 0.013693 6C 1dxy -0.018630 0.029294 -0.070224 -0.125177 0.051336 -0.025087 6C 2dz2 -0.746280 0.551271 0.054169 -0.337944 0.317466 0.048030 6C 2dxz -0.330636 0.431191 -0.019269 0.429081 -0.235923 -0.040629 6C 2dyz -0.573647 -0.030405 0.072295 -0.047550 -0.041153 -0.001570 6C 2dx2y2 0.036695 -0.402738 -0.043662 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-0.002999 0.004257 32O 1dyz 0.003104 -0.001671 -0.002169 0.003823 0.003646 0.000055 32O 1dx2y2 0.002296 0.001288 -0.002241 0.003862 -0.002780 -0.005589 32O 1dxy -0.000639 0.006601 0.007618 0.002302 0.001659 -0.003357 32O 2dz2 -0.027188 0.022861 0.002193 0.003184 0.002776 -0.026843 32O 2dxz 0.052840 0.024154 -0.001194 0.003822 0.026932 -0.003078 32O 2dyz 0.009363 0.012517 -0.002536 0.065442 -0.025262 -0.013507 32O 2dx2y2 0.024838 -0.013313 -0.010373 0.010964 -0.004830 -0.033177 32O 2dxy -0.000473 0.014763 -0.008034 0.026618 -0.028370 0.029678 32O 1f0 0.001501 0.005547 0.000059 -0.001383 0.001494 -0.007951 32O 1f+1 0.002745 -0.003581 -0.000784 0.001309 0.000933 0.006123 32O 1f-1 0.003031 0.005506 -0.002987 0.002356 0.001086 -0.006563 32O 1f+2 -0.001632 -0.003796 0.000956 -0.001819 0.000178 0.003695 32O 1f-2 -0.005082 0.003907 0.002032 -0.003014 0.002851 -0.003017 32O 1f+3 0.000570 0.001776 0.000600 0.001820 -0.001248 -0.003802 32O 1f-3 0.000511 0.003168 0.006416 0.001946 -0.001300 0.003898 33O 1s -0.002068 -0.001141 -0.025277 -0.012642 0.006416 0.013583 33O 2s -0.008876 -0.003460 -0.089769 -0.045949 0.019840 0.044980 33O 3s 0.156039 0.087159 0.664212 0.362787 -0.134297 -0.282564 33O 4s -0.806206 -0.450272 -1.161182 -0.717972 0.315945 0.291890 33O 5s -0.877916 -0.867493 1.736024 0.714958 -0.714457 -1.343102 33O 1pz -0.057399 0.053574 -0.140759 -0.129252 -0.071844 0.010398 33O 1px -0.091613 -0.034611 0.142560 0.046842 -0.025035 -0.127310 33O 1py 0.017870 -0.036378 0.008589 0.006507 -0.180490 -0.183784 33O 2pz -0.178039 -0.279734 0.320307 0.211322 0.192147 -0.158437 33O 2px 0.497509 0.313222 -0.291226 -0.038359 0.052692 0.347762 33O 2py -0.088138 0.001043 -0.021733 -0.050611 0.318432 0.349124 33O 3pz -0.685986 -0.567893 0.219696 0.150099 -0.448934 -0.488353 33O 3px 0.304927 0.305535 -0.176301 -0.377317 0.195666 0.196728 33O 3py -0.253912 -0.228473 -0.190158 0.074737 -0.525799 -0.283102 33O 1dz2 -0.005918 -0.004360 0.004094 0.011976 0.001205 0.004987 33O 1dxz 0.002406 0.003262 -0.012482 0.001088 -0.003895 -0.005587 33O 1dyz -0.002255 -0.004383 0.011170 0.006391 0.005855 0.005774 33O 1dx2y2 -0.002641 -0.003123 -0.000839 0.012271 0.002821 -0.004241 33O 1dxy 0.002723 -0.001931 0.010043 -0.000154 0.003748 -0.003830 33O 2dz2 -0.009325 0.021164 0.040498 0.080472 0.055872 -0.037216 33O 2dxz 0.054290 0.058411 -0.116960 -0.027408 0.061633 0.077800 33O 2dyz 0.048737 -0.017056 0.047175 -0.023038 0.096416 0.090763 33O 2dx2y2 -0.123961 -0.090044 0.042208 0.065627 -0.081339 -0.043537 33O 2dxy -0.001128 0.002901 0.014368 0.034203 -0.009635 -0.082544 33O 1f0 0.007111 0.009624 0.007811 -0.001158 0.012295 0.003798 33O 1f+1 0.011823 0.005766 -0.016478 0.020549 -0.016091 -0.005469 33O 1f-1 -0.015560 -0.008378 -0.001444 0.006505 -0.020862 -0.011868 33O 1f+2 -0.015113 -0.012008 -0.003386 -0.000794 0.012540 0.001543 33O 1f-2 0.010078 0.012331 0.021191 -0.002995 0.022131 0.008142 33O 1f+3 0.002125 -0.006450 -0.004967 0.002271 0.003205 -0.001480 33O 1f-3 0.010630 0.014301 0.020308 -0.005853 0.010198 0.004681 34O 1s -0.006180 -0.005156 -0.011899 0.024344 -0.002003 -0.015739 34O 2s -0.020642 -0.016477 -0.043007 0.086678 -0.008939 -0.052111 34O 3s 0.214861 0.051160 0.334121 -0.657421 0.071963 0.328266 34O 4s -0.696912 0.289492 -0.653993 1.247984 -0.089699 -0.382427 34O 5s -0.757228 1.069081 0.741089 -1.672644 0.063501 1.746598 34O 1pz -0.027533 0.001096 0.053216 -0.020069 -0.106377 0.249785 34O 1px 0.056916 -0.050492 -0.083655 0.185120 -0.059943 -0.103425 34O 1py -0.007828 -0.067847 0.088531 -0.060760 0.073897 -0.086104 34O 2pz 0.029265 -0.013188 -0.117289 0.044386 0.181939 -0.474497 34O 2px -0.443059 0.404052 0.115685 -0.327846 0.141239 0.386522 34O 2py 0.078794 0.049945 -0.189145 0.126717 -0.191915 0.098014 34O 3pz -0.100743 0.210973 0.116757 0.297564 -0.412086 0.311502 34O 3px -0.546728 0.536461 0.254674 -0.388206 -0.092572 0.646916 34O 3py 0.449670 -0.492262 0.009539 0.050758 0.191859 -0.304873 34O 1dz2 0.004372 -0.009191 -0.015090 0.000082 -0.003677 0.001384 34O 1dxz -0.001957 0.001602 0.000477 0.005033 -0.003468 -0.006042 34O 1dyz 0.004921 0.001282 -0.002298 0.015118 -0.006581 0.002500 34O 1dx2y2 -0.000941 -0.000863 -0.003246 -0.007496 0.001557 -0.001413 34O 1dxy 0.005539 -0.004046 -0.002979 0.010554 0.000783 0.011076 34O 2dz2 0.051059 -0.119010 -0.077977 0.048213 -0.010421 -0.046731 34O 2dxz 0.009534 -0.069565 -0.045499 0.001799 0.033041 -0.151379 34O 2dyz 0.019617 0.051146 0.022254 0.049248 -0.053184 0.054366 34O 2dx2y2 -0.071844 0.059091 0.001214 -0.090561 -0.057725 0.090950 34O 2dxy -0.005738 -0.011057 -0.060743 0.057858 -0.059323 0.007680 34O 1f0 0.010536 -0.017623 -0.010181 -0.018069 0.018536 -0.018119 34O 1f+1 0.018018 -0.006885 0.000437 -0.010910 -0.003388 0.000321 34O 1f-1 -0.002299 0.008564 0.002296 -0.000291 0.005223 -0.002959 34O 1f+2 -0.002136 0.003369 0.006627 0.025081 -0.010634 0.009053 34O 1f-2 0.004493 -0.005342 -0.006347 -0.002458 0.017953 -0.020857 34O 1f+3 0.011696 -0.012557 -0.001027 -0.016212 0.000616 -0.007461 34O 1f-3 -0.008066 0.011053 -0.011184 -0.010771 0.004176 -0.002196 35O 1s -0.003999 -0.012382 0.029859 0.013499 -0.005708 -0.014764 35O 2s -0.013784 -0.040864 0.105835 0.048327 -0.017642 -0.050209 35O 3s 0.161661 0.349226 -0.808718 -0.360652 0.122006 0.360413 35O 4s -0.675087 -0.939490 1.562437 0.543064 -0.282420 -0.684124 35O 5s -0.544226 -0.513005 -1.717424 -0.508652 0.455976 1.227287 35O 1pz -0.012364 -0.027998 0.056162 0.093349 0.077540 0.059516 35O 1px 0.015229 0.054377 0.193192 0.142554 -0.039998 -0.123751 35O 1py 0.078426 0.084196 0.073308 0.025656 0.145822 0.106304 35O 2pz -0.050339 0.018355 -0.124106 -0.205268 -0.211758 -0.110427 35O 2px -0.310692 -0.399510 -0.283996 -0.275298 0.015905 0.239638 35O 2py -0.316248 -0.335674 -0.081278 -0.024172 -0.264775 -0.214402 35O 3pz -0.207324 -0.234295 -0.000207 0.018924 0.381877 0.280853 35O 3px -0.271975 -0.283411 -0.300166 0.128429 0.072105 0.468213 35O 3py -0.238148 -0.034846 0.084125 -0.202341 0.617485 0.374453 35O 1dz2 -0.003331 -0.000080 0.006249 -0.008785 0.000449 0.005156 35O 1dxz -0.003137 -0.001792 -0.001256 -0.005148 0.003590 -0.009509 35O 1dyz -0.002532 -0.007612 -0.016199 0.000047 -0.005776 -0.006191 35O 1dx2y2 -0.004192 -0.000479 -0.008124 -0.007346 -0.003242 0.002124 35O 1dxy -0.007241 -0.009239 -0.001603 -0.010652 -0.001352 -0.003626 35O 2dz2 -0.040795 0.014770 0.057867 -0.015717 -0.051455 -0.004562 35O 2dxz -0.022914 0.040200 -0.039594 -0.063738 -0.043014 0.023030 35O 2dyz 0.011361 -0.030523 -0.057130 0.035304 -0.093532 -0.028003 35O 2dx2y2 -0.054730 0.010107 -0.042843 -0.055605 0.072741 0.125266 35O 2dxy -0.062576 -0.052456 -0.069737 -0.016478 0.013812 -0.016784 35O 1f0 0.000884 -0.000894 0.010771 -0.009724 0.007235 0.014712 35O 1f+1 0.016310 0.008784 -0.007598 -0.006989 0.000070 -0.003929 35O 1f-1 0.004337 -0.002363 -0.013177 -0.002000 0.002678 -0.001313 35O 1f+2 -0.006290 0.000418 -0.007045 0.003633 -0.020125 -0.016531 35O 1f-2 -0.011666 0.001035 -0.007712 -0.001154 0.006365 -0.003000 35O 1f+3 -0.011853 0.001306 0.028363 -0.011875 0.036635 0.014075 35O 1f-3 0.015745 0.022941 -0.021557 0.002345 -0.002249 0.001454 480 481 482 483 484 485 3.16510 3.17044 3.17243 3.17596 3.17800 3.18388 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000421 -0.002177 0.002752 -0.002171 -0.004549 -0.002265 0Cu 2s 0.000231 -0.000905 0.000735 -0.000683 -0.001051 -0.002768 0Cu 3s 0.006156 -0.031341 0.038953 -0.030859 -0.064003 -0.035569 0Cu 4s -0.007583 0.036772 -0.040936 0.037109 0.073983 0.068861 0Cu 5s -0.007525 0.035820 -0.079729 -0.092800 -0.099472 -0.670823 0Cu 6s -0.003922 -0.053824 0.082872 -0.080602 -0.062107 0.216773 0Cu 1pz -0.014322 0.031618 0.006464 -0.056058 -0.000971 -0.004248 0Cu 1px -0.007680 0.010989 0.011139 0.000346 0.030835 0.009012 0Cu 1py 0.007102 0.008170 -0.039118 -0.015493 -0.047294 -0.002502 0Cu 2pz 0.054502 -0.122013 -0.025757 0.224027 0.002493 0.016853 0Cu 2px 0.029536 -0.042727 -0.043403 -0.001776 -0.123965 -0.034853 0Cu 2py -0.027392 -0.031885 0.151390 0.063186 0.189134 0.010392 0Cu 3pz -0.084493 0.206342 0.048508 -0.423708 0.003019 -0.029298 0Cu 3px -0.047866 0.074551 0.075099 0.007548 0.240742 0.051717 0Cu 3py 0.045571 0.055190 -0.257512 -0.126621 -0.357228 -0.023574 0Cu 1dz2 -0.000124 0.042861 -0.002674 -0.042964 -0.019860 0.007128 0Cu 1dxz 0.014414 -0.058365 -0.001470 0.052615 0.008911 0.011864 0Cu 1dyz 0.054750 0.007006 -0.014381 0.002990 -0.006486 -0.001213 0Cu 1dx2y2 0.017131 -0.029329 -0.017986 0.026295 -0.006724 -0.015549 0Cu 1dxy -0.001891 0.000157 0.077667 -0.003303 0.069360 0.002853 0Cu 2dz2 0.002497 -0.047273 0.002703 0.051252 0.022822 -0.008787 0Cu 2dxz -0.018046 0.066498 -0.001218 -0.065484 -0.012184 -0.014125 0Cu 2dyz -0.049810 -0.004779 0.018744 -0.009625 0.009334 0.001644 0Cu 2dx2y2 -0.019958 0.031115 0.023122 -0.033585 0.012044 0.018552 0Cu 2dxy 0.007009 -0.001202 -0.086021 0.002239 -0.085246 -0.002784 0Cu 3dz2 -0.019756 -0.044129 -0.010357 0.010651 0.021908 -0.020043 0Cu 3dxz -0.014944 0.069025 -0.002058 -0.004867 0.019829 -0.028073 0Cu 3dyz -0.117511 -0.009228 0.002019 0.009262 0.029391 -0.010495 0Cu 3dx2y2 -0.018476 0.023213 0.031221 -0.001055 -0.016213 0.038834 0Cu 3dxy -0.025793 0.002108 -0.079724 -0.016314 -0.001606 0.008649 0Cu 4pz 0.299402 -0.889175 -0.130782 1.040486 0.123480 -0.008503 0Cu 4px 0.149631 -0.298148 -0.261066 -0.005446 -0.549513 0.144359 0Cu 4py -0.169446 -0.153537 1.002956 0.195796 0.850444 0.079438 0Cu 4dz2 -0.021900 -0.062240 0.045712 0.271650 0.101248 -0.193059 0Cu 4dxz -0.037423 0.117586 -0.133902 -0.060419 0.155960 -0.333581 0Cu 4dyz -0.060636 0.073890 0.057168 0.303125 -0.032642 0.003425 0Cu 4dx2y2 -0.028109 -0.000991 0.091177 -0.057873 0.035798 0.484287 0Cu 4dxy 0.085020 -0.079314 -0.134293 0.114186 -0.067534 0.121418 0Cu 1f0 0.000835 -0.000600 0.001831 0.002447 -0.002225 0.000550 0Cu 1f+1 0.000210 -0.002739 0.000236 -0.001671 -0.001354 -0.000993 0Cu 1f-1 0.003811 -0.001292 0.001851 -0.004297 -0.004167 -0.001163 0Cu 1f+2 -0.001971 0.003231 -0.000917 0.003091 -0.003107 -0.000670 0Cu 1f-2 -0.004798 -0.000772 0.001221 -0.000503 -0.004928 -0.001188 0Cu 1f+3 0.002438 -0.000957 -0.002491 -0.004122 -0.000169 -0.001150 0Cu 1f-3 0.001192 0.000594 0.003094 -0.000223 -0.002470 -0.001001 1Cu 1s 0.000166 -0.001115 0.001086 0.003339 0.005179 -0.002139 1Cu 2s 0.000269 -0.000523 0.000378 0.001168 0.001393 -0.002726 1Cu 3s 0.002732 -0.016167 0.015554 0.047672 0.073205 -0.033774 1Cu 4s -0.004943 0.018275 -0.014854 -0.055999 -0.085128 0.067012 1Cu 5s 0.002590 0.064515 -0.099514 0.042280 0.084478 -0.676127 1Cu 6s -0.002447 -0.011056 0.057876 0.116257 0.086574 0.215143 1Cu 1pz 0.017069 -0.046626 0.004417 -0.036766 -0.003188 0.005285 1Cu 1px 0.008770 -0.009997 -0.015522 0.001969 0.025868 -0.009777 1Cu 1py -0.006713 -0.009401 0.048343 -0.001456 -0.034039 0.003441 1Cu 2pz -0.065720 0.182635 -0.017484 0.148707 0.011213 -0.020998 1Cu 2px -0.033970 0.038740 0.061291 -0.008020 -0.104513 0.037970 1Cu 2py 0.025802 0.037552 -0.189221 0.008195 0.137359 -0.014280 1Cu 3pz 0.107421 -0.325398 0.031779 -0.291632 -0.012790 0.037164 1Cu 3px 0.056674 -0.066325 -0.112151 0.018239 0.206466 -0.057970 1Cu 3py -0.042467 -0.070405 0.335234 -0.029049 -0.266397 0.031746 1Cu 1dz2 -0.002690 0.054270 -0.014164 0.021719 0.019378 0.007113 1Cu 1dxz 0.015996 -0.071768 0.007918 -0.024192 -0.011468 0.013281 1Cu 1dyz 0.054901 0.005199 -0.015070 -0.004249 -0.000213 -0.000865 1Cu 1dx2y2 0.020306 -0.037858 -0.013353 -0.015844 -0.000436 -0.015838 1Cu 1dxy -0.003131 0.007282 0.089253 0.024050 -0.047133 0.002888 1Cu 2dz2 0.003952 -0.062690 0.016026 -0.027877 -0.022781 -0.008881 1Cu 2dxz -0.020539 0.084479 -0.013943 0.031910 0.014235 -0.016049 1Cu 2dyz -0.054626 -0.002411 0.017845 0.010526 -0.001524 0.000828 1Cu 2dx2y2 -0.024102 0.042806 0.018256 0.023282 -0.002637 0.018958 1Cu 2dxy 0.007501 -0.009868 -0.102409 -0.025188 0.060830 -0.003265 1Cu 3dz2 -0.011200 -0.040705 -0.002068 0.003631 -0.022363 -0.019883 1Cu 3dxz -0.011460 0.064319 0.008328 -0.022256 -0.015983 -0.028501 1Cu 3dyz -0.100601 -0.007383 0.014919 -0.013679 -0.021533 -0.007472 1Cu 3dx2y2 -0.021407 0.021484 0.023810 -0.003013 0.022676 0.040616 1Cu 3dxy -0.023941 0.006884 -0.077558 -0.007204 -0.018698 0.011065 1Cu 4pz -0.361376 1.179414 -0.091348 0.578970 0.180084 -0.012574 1Cu 4px -0.170391 0.282516 0.345869 -0.067089 -0.449742 -0.132633 1Cu 4py 0.170837 0.141550 -1.168240 -0.125295 0.546201 -0.091564 1Cu 4dz2 0.019192 -0.130981 0.125003 -0.206559 -0.089639 -0.192981 1Cu 4dxz -0.030421 0.128662 -0.088329 -0.025853 -0.173398 -0.342849 1Cu 4dyz -0.003380 -0.010941 0.133571 -0.263137 0.047069 0.010623 1Cu 4dx2y2 -0.049341 0.014786 0.073306 0.085124 -0.007894 0.500049 1Cu 4dxy 0.101781 -0.117355 -0.123975 -0.091805 0.025414 0.131067 1Cu 1f0 -0.001015 0.001512 -0.001475 0.001616 -0.002438 -0.000550 1Cu 1f+1 -0.000180 0.002013 0.000469 -0.002288 -0.001192 0.001124 1Cu 1f-1 -0.003601 -0.000320 0.000247 -0.004589 -0.004153 0.001424 1Cu 1f+2 0.001489 -0.001797 0.000667 0.004004 -0.002813 0.000644 1Cu 1f-2 0.004636 0.000740 0.000067 -0.000339 -0.005078 0.001350 1Cu 1f+3 -0.002217 -0.000632 0.003083 -0.003608 0.000525 0.001288 1Cu 1f-3 -0.001308 -0.000667 -0.002554 -0.000652 -0.002945 0.001090 2C 1s 0.020589 0.007066 0.010427 0.005339 0.002751 -0.001882 2C 2s 0.061456 0.020998 0.031094 0.015877 0.006746 -0.006401 2C 3s 0.103726 0.061368 0.018383 0.121052 0.326247 0.094645 2C 4s -2.265619 -0.958284 -0.958635 -0.944348 -1.998017 -0.370399 2C 5s -0.417989 0.211536 -0.566061 0.902147 -1.095942 -0.392482 2C 1pz 0.027709 0.016245 0.006293 0.050136 0.090991 -0.005219 2C 1px 0.013915 0.001607 0.017685 0.007056 -0.017123 -0.016846 2C 1py -0.023706 -0.019136 -0.015010 -0.043031 0.073846 0.087343 2C 2pz -0.587072 -0.377352 -0.139625 -0.513342 -1.040168 -0.065509 2C 2px -0.146625 -0.025975 -0.076150 -0.169006 0.185714 0.111409 2C 2py -0.232004 0.005902 -0.090856 0.339310 -0.986008 -0.673525 2C 3pz -0.500057 0.104837 -0.383522 -0.130699 -0.371092 0.052471 2C 3px 0.026799 -0.672554 0.193311 0.027334 0.037776 0.160752 2C 3py -0.048341 -0.055150 -0.045419 0.429417 -0.366592 -0.494496 2C 1dz2 0.233297 -0.092419 0.189888 0.282660 0.083534 -0.199157 2C 1dxz -0.034003 0.301010 -0.181675 -0.058298 -0.014371 0.002781 2C 1dyz 0.064465 0.092649 0.008268 -0.111977 0.019349 0.105312 2C 1dx2y2 0.145595 0.301811 -0.052731 0.327708 -0.093598 -0.437611 2C 1dxy 0.117893 0.066805 0.047819 0.186414 0.000956 -0.191038 2C 2dz2 -0.345302 -0.019505 -0.156797 -0.389606 -0.379347 0.195665 2C 2dxz 0.062418 -0.236449 0.117418 0.153120 -0.083832 -0.090273 2C 2dyz -0.322503 -0.187926 -0.094711 -0.010354 -0.356619 -0.220127 2C 2dx2y2 -0.168229 -0.300771 0.008403 -0.479992 0.436024 0.633452 2C 2dxy -0.172967 -0.108740 -0.109321 -0.342882 0.026393 0.258195 2C 1f0 -0.118710 -0.061755 -0.026858 -0.102737 -0.141048 0.075249 2C 1f+1 -0.084675 -0.066567 -0.016686 -0.043905 -0.116304 0.027755 2C 1f-1 -0.145601 0.013059 -0.084088 -0.078693 -0.051026 0.003010 2C 1f+2 -0.007559 0.045826 -0.008526 -0.095027 -0.013233 0.078019 2C 1f-2 -0.016405 -0.127869 0.045036 -0.055717 -0.023197 0.030362 2C 1f+3 -0.010648 -0.021718 0.003471 -0.008533 -0.019418 -0.006202 2C 1f-3 -0.027157 0.070970 -0.062780 0.052536 -0.005568 -0.031606 3C 1s -0.020834 -0.012788 0.001037 0.001609 -0.003727 -0.003047 3C 2s -0.062318 -0.037824 0.003601 0.003943 -0.010983 -0.009768 3C 3s -0.093576 -0.079461 -0.037017 0.248519 -0.123348 0.089865 3C 4s 2.229896 1.521041 0.162856 -1.390463 0.843621 -0.262079 3C 5s 0.282206 0.364261 -0.020453 -1.075533 -0.798788 -0.293080 3C 1pz 0.027617 0.020509 -0.016191 0.069573 0.050688 0.087323 3C 1px 0.010822 -0.025772 -0.007911 0.003824 -0.027086 0.017294 3C 1py 0.029126 0.016805 0.000844 -0.073079 0.046300 0.011274 3C 2pz 0.149206 0.120058 0.133125 -0.770465 -0.367162 -0.642585 3C 2px 0.125764 0.306036 0.132785 -0.125194 0.124722 -0.216051 3C 2py -0.570840 -0.376605 -0.101183 0.657107 -0.501740 0.029819 3C 3pz -0.032633 0.126376 0.286338 -0.281913 -0.353643 -0.458734 3C 3px 0.298845 -0.200054 -0.603863 -0.161417 -0.260589 -0.166673 3C 3py -0.400880 -0.359525 -0.035356 0.299295 -0.149307 -0.147364 3C 1dz2 0.219980 0.125725 0.021140 -0.059292 0.374145 0.398866 3C 1dxz 0.156110 0.029664 -0.086670 0.032681 0.313207 0.342078 3C 1dyz 0.046062 0.152979 0.118291 -0.011437 0.017273 -0.009656 3C 1dx2y2 0.046035 0.091184 0.081109 -0.054793 0.080931 0.018928 3C 1dxy 0.227172 -0.159931 -0.352950 -0.017709 -0.101243 -0.032247 3C 2dz2 -0.324554 -0.191193 0.023955 0.040222 -0.525044 -0.529727 3C 2dxz -0.123597 -0.003106 0.130702 -0.299072 -0.439483 -0.510906 3C 2dyz -0.300733 -0.244346 -0.118016 0.228695 -0.128924 0.088123 3C 2dx2y2 -0.072902 -0.074623 -0.134917 0.295481 -0.019474 0.101881 3C 2dxy -0.288931 -0.067386 0.273893 0.063765 -0.075088 0.063280 3C 1f0 -0.054376 -0.039033 -0.018985 0.027520 -0.056682 -0.010315 3C 1f+1 -0.038709 0.015302 0.019235 0.026516 -0.054958 -0.032577 3C 1f-1 0.123607 -0.018660 -0.068641 -0.130749 0.101253 0.094441 3C 1f+2 -0.069025 -0.053166 -0.015671 0.000342 -0.066496 -0.016213 3C 1f-2 -0.108436 0.004466 0.110816 -0.003107 0.070147 0.047726 3C 1f+3 0.091704 0.081662 0.038155 -0.068747 0.029586 0.011868 3C 1f-3 -0.068970 -0.071480 -0.066903 0.117245 -0.073072 -0.034450 4C 1s -0.003871 -0.001717 0.000694 -0.003396 0.000558 0.002703 4C 2s -0.012391 -0.005103 0.001532 -0.009523 0.002779 0.006916 4C 3s -0.325654 -0.229406 -0.073102 -0.649149 -0.308713 0.136271 4C 4s 1.699477 1.173853 0.234414 2.949334 1.543967 -0.569206 4C 5s 1.070134 0.383985 0.148813 1.056012 1.131973 0.197888 4C 1pz 0.089498 0.009781 0.036688 -0.005914 0.103704 0.045022 4C 1px -0.022758 0.050578 -0.022006 -0.005754 0.016552 0.020036 4C 1py 0.056332 0.040541 0.013559 0.012205 0.019780 0.009269 4C 2pz -0.657406 -0.199221 -0.248321 0.544868 -1.357001 -0.763621 4C 2px 0.075184 0.313854 -0.420788 0.111976 0.098109 -0.252854 4C 2py -0.516965 -0.127831 -0.331730 0.118864 -0.682383 -0.281279 4C 3pz -0.137768 -0.125212 -0.325521 1.193462 -0.828824 -0.634114 4C 3px -0.280812 1.088556 -0.700655 0.023509 -0.287154 -0.291725 4C 3py -0.280153 0.291060 -0.597232 0.387621 -0.236202 0.173246 4C 1dz2 -0.021066 0.063474 -0.050991 0.123152 -0.022535 -0.138966 4C 1dxz 0.033357 0.015818 -0.014502 0.189121 -0.013206 -0.107648 4C 1dyz -0.063721 -0.142032 0.036802 -0.184770 -0.076938 0.100903 4C 1dx2y2 -0.046040 -0.108952 0.021070 -0.117971 -0.003266 -0.007076 4C 1dxy -0.133460 0.082678 -0.038890 -0.161425 -0.103389 0.030375 4C 2dz2 0.100925 -0.069004 0.232316 -0.356784 0.191299 0.418241 4C 2dxz 0.078581 0.041996 -0.078354 -0.615493 0.385616 0.336983 4C 2dyz 0.546351 0.410406 0.086221 0.661989 0.415228 -0.263940 4C 2dx2y2 0.073817 0.077551 -0.081443 0.461656 -0.162895 -0.063956 4C 2dxy 0.355572 0.176215 -0.083017 0.551018 0.406549 -0.183522 4C 1f0 -0.064954 -0.056327 0.021448 -0.018177 -0.060735 -0.035796 4C 1f+1 -0.095590 -0.030212 -0.016457 -0.175718 -0.122057 0.024476 4C 1f-1 -0.244181 -0.061749 -0.143489 -0.039013 -0.097911 -0.009611 4C 1f+2 0.085631 0.144397 -0.022343 0.158596 -0.060055 -0.090310 4C 1f-2 -0.051541 0.019698 -0.035955 -0.019354 -0.005610 -0.014651 4C 1f+3 -0.111507 0.112757 -0.091066 0.000554 -0.070738 -0.021645 4C 1f-3 -0.047621 0.052389 -0.012585 -0.215040 0.053176 0.091661 5C 1s 0.004040 0.000265 0.000519 -0.000437 0.003447 0.002852 5C 2s 0.013091 0.000902 0.001263 -0.000406 0.009350 0.007404 5C 3s 0.346965 0.200483 -0.031147 -0.232715 0.609854 0.119409 5C 4s -1.822072 -0.926225 0.018966 1.027217 -2.781195 -0.479420 5C 5s -1.075243 -0.420813 0.122709 1.014918 -1.063660 0.295703 5C 1pz -0.042692 -0.042994 -0.027592 0.000444 -0.017649 0.002143 5C 1px -0.070808 -0.006164 0.048334 0.006459 0.004117 0.005081 5C 1py 0.065037 0.046241 0.031903 -0.069826 -0.010145 -0.042071 5C 2pz 0.472993 0.182175 0.038234 -0.542151 -0.165883 -0.210093 5C 2px 0.195834 0.807730 0.261791 -0.050322 0.122828 -0.137821 5C 2py -0.515370 -0.374251 -0.154214 0.880820 0.608969 0.747699 5C 3pz 0.313063 0.066997 -0.441585 -0.193244 -0.423408 0.278039 5C 3px -0.399150 0.828328 1.028289 -0.060623 0.035324 0.094181 5C 3py -0.219751 -0.144024 0.107805 0.800157 1.154031 0.541570 5C 1dz2 -0.041095 -0.048360 -0.073952 0.006202 -0.073759 0.079109 5C 1dxz -0.102475 0.012091 0.135722 0.028047 -0.018635 -0.000606 5C 1dyz -0.124405 -0.044552 -0.001974 0.085578 -0.242305 -0.106394 5C 1dx2y2 0.025214 -0.027124 0.026939 -0.035712 0.241968 0.147791 5C 1dxy -0.017550 0.036501 0.045600 0.048681 0.052238 0.010116 5C 2dz2 0.173683 -0.037707 0.018035 -0.174739 0.174452 -0.166188 5C 2dxz 0.049369 0.103067 -0.127323 0.213512 0.302401 0.072806 5C 2dyz 0.612377 0.466022 0.037169 -0.238981 0.912523 0.346405 5C 2dx2y2 0.001198 0.413138 0.128888 0.044043 -0.613495 -0.456685 5C 2dxy 0.158854 -0.202637 -0.002764 -0.291157 -0.203749 -0.102896 5C 1f0 -0.085018 -0.117932 -0.097820 0.059961 0.103481 0.047240 5C 1f+1 -0.062126 -0.017799 0.073949 0.060530 0.143532 0.077974 5C 1f-1 -0.010098 -0.026408 0.026516 -0.059854 -0.061510 -0.067903 5C 1f+2 -0.170177 -0.051224 0.106392 -0.007983 -0.017477 -0.004495 5C 1f-2 -0.193904 -0.060815 0.073685 0.007431 -0.126488 -0.062552 5C 1f+3 0.107426 0.107718 0.067835 -0.086274 0.156765 0.045867 5C 1f-3 -0.125250 -0.001544 0.041106 0.099814 -0.119487 -0.003418 6C 1s 0.003800 0.000726 0.001445 0.000898 -0.003293 0.003001 6C 2s 0.012434 0.001955 0.004175 0.001828 -0.008970 0.007852 6C 3s 0.322210 0.284082 0.062183 0.164566 -0.614224 0.129833 6C 4s -1.711528 -1.306925 -0.420667 -0.747488 2.775010 -0.529844 6C 5s -0.976181 -0.831661 0.085308 -0.784614 1.099642 0.288342 6C 1pz 0.041822 0.041421 0.033508 -0.004906 -0.012355 -0.001697 6C 1px 0.072316 0.007464 -0.046228 -0.002890 -0.006024 -0.005664 6C 1py -0.061420 -0.066108 -0.016547 -0.057587 -0.013134 0.045716 6C 2pz -0.447631 -0.334644 0.097840 -0.452231 -0.144388 0.230321 6C 2px -0.215505 -0.777219 -0.307118 0.157593 0.034157 0.183297 6C 2py 0.494660 0.599294 -0.159774 0.693564 0.591254 -0.805763 6C 3pz -0.317727 -0.138358 0.519472 -0.068895 -0.322798 -0.247611 6C 3px 0.448941 -0.823548 -0.980744 0.030652 -0.237086 -0.106263 6C 3py 0.198174 0.403166 -0.516985 0.624328 1.095142 -0.615377 6C 1dz2 -0.038941 -0.049931 -0.084920 -0.000843 0.060810 0.073200 6C 1dxz -0.103081 0.001320 0.127386 -0.015545 0.050133 0.004687 6C 1dyz -0.113934 -0.079409 -0.041826 -0.078446 0.235613 -0.108160 6C 1dx2y2 0.012410 -0.002765 0.067026 0.060913 -0.228755 0.157916 6C 1dxy -0.016165 0.021924 0.068765 -0.050870 -0.042695 0.011876 6C 2dz2 0.154435 0.030139 0.009801 0.171267 -0.191120 -0.144789 6C 2dxz 0.062616 0.041200 0.001357 -0.230534 -0.321532 0.064152 6C 2dyz 0.585519 0.549568 0.223331 0.128662 -0.878419 0.346460 6C 2dx2y2 0.041948 0.341703 0.015434 -0.186622 0.642556 -0.505352 6C 2dxy 0.134307 -0.109106 -0.127373 0.326335 0.187767 -0.089588 6C 1f0 0.080878 0.130919 0.069816 0.032567 0.119829 -0.048591 6C 1f+1 0.066657 0.028906 -0.112104 0.031350 0.120421 -0.088757 6C 1f-1 0.013360 0.005857 0.005314 -0.065316 -0.064791 0.071897 6C 1f+2 0.173133 0.045326 -0.084100 -0.037329 -0.044941 0.003298 6C 1f-2 0.190863 0.065134 -0.032654 -0.014461 -0.141188 0.065108 6C 1f+3 -0.095227 -0.139274 -0.089606 -0.068108 0.140041 -0.049146 6C 1f-3 0.117491 0.038060 -0.033210 0.091079 -0.134486 0.003957 7C 1s -0.004239 -0.000275 -0.000216 0.003571 -0.000258 0.002649 7C 2s -0.013535 -0.000876 -0.000823 0.009844 -0.001903 0.006817 7C 3s -0.370318 -0.013319 -0.277165 0.629261 0.262809 0.114603 7C 4s 1.910440 0.174963 1.201034 -2.916369 -1.349554 -0.480978 7C 5s 1.128450 0.045778 0.672928 -0.982123 -1.044837 0.245133 7C 1pz -0.088143 -0.018669 -0.049954 -0.016408 0.092275 -0.044089 7C 1px 0.023769 -0.050231 0.019605 0.013304 0.017846 -0.020186 7C 1py -0.057024 -0.036836 -0.018026 0.017452 0.015662 -0.008113 7C 2pz 0.627158 0.456564 0.335502 0.529548 -1.237438 0.720489 7C 2px -0.145825 -0.221334 0.299362 0.325377 0.194053 0.271775 7C 2py 0.487399 0.212406 0.387449 0.181612 -0.574155 0.271806 7C 3pz 0.048385 0.548912 0.234374 1.160201 -0.722725 0.605133 7C 3px 0.251058 -0.961146 0.698594 0.597452 -0.147001 0.289862 7C 3py 0.246662 -0.140022 0.554649 0.623802 -0.099188 -0.193212 7C 1dz2 -0.007308 0.010465 -0.013456 -0.147787 0.005283 -0.130806 7C 1dxz 0.038342 -0.048495 0.024523 -0.183075 0.010657 -0.100350 7C 1dyz -0.075973 -0.069566 -0.023748 0.221607 0.079795 0.091303 7C 1dx2y2 -0.052852 -0.061959 -0.006843 0.140832 0.004516 -0.015486 7C 1dxy -0.155906 0.124115 -0.100478 0.106298 0.093027 0.033887 7C 2dz2 0.040031 0.100413 0.123660 0.407599 -0.110825 0.406693 7C 2dxz 0.084111 0.262176 -0.124424 0.520117 -0.398604 0.289641 7C 2dyz 0.592596 0.180498 0.310329 -0.695231 -0.371948 -0.239850 7C 2dx2y2 0.112612 -0.090911 0.009338 -0.441290 0.134249 -0.036087 7C 2dxy 0.440472 -0.023035 0.160013 -0.569618 -0.393299 -0.202362 7C 1f0 0.068627 0.050492 -0.001298 -0.037075 -0.060692 0.035216 7C 1f+1 0.104079 -0.026649 0.078956 -0.152705 -0.113194 -0.013937 7C 1f-1 0.250479 0.049320 0.164809 -0.004737 -0.060222 0.007990 7C 1f+2 -0.099604 -0.076432 -0.006240 0.193109 -0.058681 0.087275 7C 1f-2 0.050326 -0.025142 0.038211 0.008439 0.003159 0.015092 7C 1f+3 0.110219 -0.097007 0.097067 0.069737 -0.052903 0.019097 7C 1f-3 0.069972 -0.126060 0.055568 -0.176209 0.049579 -0.088718 8C 1s -0.020479 -0.012951 -0.001165 0.001784 0.004214 -0.003237 8C 2s -0.061293 -0.038068 -0.003229 0.006087 0.012483 -0.010378 8C 3s -0.080472 -0.156580 -0.005334 -0.210371 0.121375 0.098767 8C 4s 2.141712 1.911391 0.165978 0.898746 -0.848774 -0.297035 8C 5s 0.218972 0.749581 -0.423193 0.817869 0.776353 -0.356603 8C 1pz -0.030547 0.000921 -0.016707 0.067716 0.049829 -0.089871 8C 1px -0.008367 0.025739 0.012279 -0.002413 -0.026864 -0.022065 8C 1py -0.023850 -0.041363 0.005400 -0.063764 0.046834 -0.009804 8C 2pz -0.120273 -0.345602 0.138705 -0.654536 -0.363701 0.681866 8C 2px -0.141461 -0.324081 -0.133060 -0.042150 0.104568 0.247232 8C 2py 0.531319 0.576274 0.081165 0.521317 -0.477872 -0.043526 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0.938725 1.280672 0.490419 -0.362452 0.279208 34O 5s 1.272320 -1.747050 -1.915922 -0.067509 -1.314710 0.523902 34O 1pz 0.055878 -0.001881 -0.135342 0.064434 0.013608 0.079817 34O 1px -0.156701 0.110965 0.098972 -0.019128 0.174650 -0.081964 34O 1py -0.031491 0.059116 -0.018071 0.063278 0.003991 -0.023971 34O 2pz -0.082466 0.005415 0.252432 -0.126727 -0.017210 -0.162550 34O 2px 0.368606 -0.249212 -0.114807 0.184144 -0.685671 0.342450 34O 2py 0.039495 -0.115918 0.011538 -0.115369 0.139619 -0.039797 34O 3pz 0.016327 0.215694 -0.017683 0.105536 0.075970 0.062468 34O 3px 0.146052 -0.157914 -0.149882 0.197653 -0.282221 -0.056360 34O 3py 0.020454 -0.154072 -0.208296 -0.206356 -0.015357 0.215073 34O 1dz2 -0.000317 -0.001319 0.004431 0.003499 0.008121 -0.001886 34O 1dxz -0.004854 -0.000410 -0.006013 -0.000623 0.001115 -0.002301 34O 1dyz -0.001930 -0.000487 -0.000738 -0.002460 0.007279 -0.001732 34O 1dx2y2 0.007769 -0.000624 0.001642 0.004484 -0.009516 0.005039 34O 1dxy 0.004479 0.005352 -0.001561 -0.002776 0.006006 -0.001074 34O 2dz2 -0.012684 0.049504 0.027293 0.043158 0.026439 0.006215 34O 2dxz -0.045677 0.068915 0.041636 -0.013061 0.089558 -0.049396 34O 2dyz 0.001622 -0.034246 -0.016107 -0.007648 0.048746 -0.025141 34O 2dx2y2 0.106221 -0.039108 -0.056703 0.033874 -0.093024 0.053047 34O 2dxy 0.037707 0.006855 0.019280 -0.016661 -0.044269 0.027616 34O 1f0 -0.004480 0.004978 0.016830 -0.000754 0.006705 -0.002149 34O 1f+1 -0.010120 -0.009061 -0.003142 -0.010502 0.019194 -0.007586 34O 1f-1 0.000941 -0.000521 0.005083 -0.005272 -0.008429 0.002747 34O 1f+2 0.002827 0.003746 -0.008122 -0.001909 0.002708 0.000242 34O 1f-2 -0.017298 0.005070 0.022878 -0.000944 -0.002717 0.001400 34O 1f+3 0.008718 -0.000085 -0.002268 -0.002730 -0.006112 0.007524 34O 1f-3 -0.003134 0.001324 0.019814 -0.006075 -0.033532 0.020123 35O 1s -0.016013 0.024849 -0.020940 -0.007517 0.003955 0.000631 35O 2s -0.056054 0.086774 -0.072978 -0.027226 0.012891 0.002546 35O 3s 0.482839 -0.673227 0.578123 0.125210 -0.106459 -0.053755 35O 4s -1.254784 1.477849 -1.291148 0.225940 0.303214 0.284009 35O 5s 0.334014 -2.069978 1.577594 2.319587 0.160886 0.693680 35O 1pz -0.069800 -0.025367 0.039810 0.105246 -0.027605 0.056117 35O 1px 0.036117 0.200378 -0.071122 -0.273962 -0.059698 -0.104535 35O 1py 0.020411 -0.012335 -0.060163 -0.014202 0.009326 0.073322 35O 2pz 0.108752 0.078649 -0.101274 -0.082779 0.026651 -0.047723 35O 2px -0.344932 -0.287610 0.012880 0.948909 0.197260 0.391071 35O 2py -0.178870 0.068244 0.074963 0.221765 0.018539 -0.067289 35O 3pz -0.138924 0.329545 -0.238073 -0.008929 0.212497 -0.193526 35O 3px -0.008234 -0.036638 0.206070 0.351215 0.218252 -0.011257 35O 3py -0.062870 0.061772 -0.112010 0.194114 0.080611 0.089005 35O 1dz2 0.007523 -0.000486 -0.001793 -0.005021 -0.004653 -0.004006 35O 1dxz 0.006109 0.002897 0.003666 -0.002978 -0.002000 -0.000729 35O 1dyz 0.000966 0.002642 0.001692 0.006472 0.004862 -0.000193 35O 1dx2y2 -0.006717 -0.000953 -0.000971 0.010770 0.001685 0.004067 35O 1dxy 0.003962 -0.006213 -0.001405 0.006857 0.001985 -0.000595 35O 2dz2 0.050449 0.054418 -0.008770 -0.069026 -0.040631 -0.044302 35O 2dxz 0.060241 0.055247 -0.000983 -0.110315 0.000737 -0.058812 35O 2dyz 0.026020 0.015039 -0.018268 -0.004691 0.044844 -0.005837 35O 2dx2y2 0.002078 -0.079873 0.074161 0.177701 -0.018397 0.068024 35O 2dxy -0.009685 -0.017007 0.012763 -0.001253 -0.002150 -0.015698 35O 1f0 0.005104 -0.008943 0.003518 -0.015990 0.006062 -0.013655 35O 1f+1 -0.002379 -0.011629 0.002132 -0.006033 0.002575 0.001234 35O 1f-1 0.002561 -0.004122 0.004243 0.012297 0.006151 0.003735 35O 1f+2 -0.002461 0.018484 -0.004755 0.007639 -0.005608 0.008917 35O 1f-2 -0.004411 -0.000658 0.003136 0.023569 -0.012043 0.012592 35O 1f+3 0.016861 -0.019353 0.009486 0.003277 -0.009610 -0.002041 35O 1f-3 0.017443 -0.000060 0.011627 -0.019969 -0.007407 -0.006241 486 487 488 489 490 491 3.21522 3.21806 3.23640 3.24407 3.24916 3.25736 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.001099 0.002426 -0.009590 0.000339 -0.000133 0.000590 0Cu 2s 0.000808 0.000295 -0.000913 0.004054 0.000100 -0.000584 0Cu 3s -0.013719 0.033704 -0.132966 0.011584 -0.001644 0.007069 0Cu 4s 0.001648 -0.035554 0.122774 -0.040739 0.001017 -0.002922 0Cu 5s 0.091457 -0.009473 0.273449 -0.455851 -0.012111 0.208830 0Cu 6s 0.085426 0.029260 -0.018472 0.335973 -0.015797 -0.100058 0Cu 1pz -0.010675 -0.015679 0.006650 0.018186 0.002304 -0.014213 0Cu 1px -0.008854 -0.010326 -0.021563 -0.047128 -0.003347 0.012890 0Cu 1py -0.013039 0.014562 0.007850 0.008816 0.003365 0.001454 0Cu 2pz 0.042747 0.063056 -0.026878 -0.070956 -0.006192 0.056279 0Cu 2px 0.035501 0.041458 0.087090 0.187188 0.014479 -0.051709 0Cu 2py 0.052460 -0.058177 -0.031765 -0.033414 -0.014599 -0.004203 0Cu 3pz -0.082287 -0.120050 0.052237 0.118485 -0.021770 -0.101125 0Cu 3px -0.067397 -0.079770 -0.167277 -0.342383 -0.040062 0.100841 0Cu 3py -0.099520 0.110412 0.061710 0.044658 0.039525 -0.011082 0Cu 1dz2 -0.019808 -0.047723 -0.019339 -0.012824 -0.032946 -0.038814 0Cu 1dxz 0.027745 0.094606 -0.025424 -0.000197 0.003608 0.006881 0Cu 1dyz -0.028447 0.021465 0.003772 0.002229 0.015330 -0.034046 0Cu 1dx2y2 -0.024796 0.028783 0.049976 0.029654 0.002288 -0.016758 0Cu 1dxy 0.098168 -0.021559 -0.014054 0.017411 -0.038213 0.002603 0Cu 2dz2 0.022144 0.055863 0.016694 0.013101 0.038274 0.044419 0Cu 2dxz -0.035770 -0.111407 0.022975 -0.004828 -0.000669 -0.007486 0Cu 2dyz 0.033601 -0.032236 -0.007620 -0.001010 -0.021954 0.026703 0Cu 2dx2y2 0.033600 -0.038652 -0.049011 -0.030729 -0.002611 0.019365 0Cu 2dxy -0.115377 0.021722 0.024901 -0.016666 0.046646 -0.006912 0Cu 3dz2 0.025450 0.003763 0.086705 -0.030737 0.035759 0.069601 0Cu 3dxz 0.012293 -0.022778 0.110623 -0.027991 -0.045054 0.002567 0Cu 3dyz -0.000876 0.022909 0.034906 -0.044404 0.035666 0.184160 0Cu 3dx2y2 -0.045796 0.022880 -0.161414 0.042167 -0.000362 0.009593 0Cu 3dxy -0.031194 0.039372 -0.076810 -0.013806 0.027302 0.032855 0Cu 4pz 0.296810 0.159168 -0.129471 -0.198826 0.586854 0.210230 0Cu 4px 0.189960 0.181990 0.310419 0.708210 0.302251 -0.332746 0Cu 4py 0.116399 -0.375801 -0.069999 0.132088 -0.253280 0.353150 0Cu 4dz2 0.096971 0.108153 0.558242 -0.213896 0.117988 0.336447 0Cu 4dxz 0.169132 -0.283636 0.827209 -0.419234 -0.043880 0.115746 0Cu 4dyz 0.137589 0.118361 0.117466 -0.048003 0.514229 0.532185 0Cu 4dx2y2 -0.232215 0.057196 -1.308559 0.428711 0.116985 -0.180280 0Cu 4dxy -0.265556 0.037574 -0.379850 0.097378 0.290504 0.164483 0Cu 1f0 -0.001232 0.002087 -0.001801 -0.001373 0.002760 -0.003816 0Cu 1f+1 0.001050 0.001068 0.002495 -0.002373 -0.004385 0.002106 0Cu 1f-1 -0.001814 -0.001806 0.001838 -0.005514 -0.004049 -0.005513 0Cu 1f+2 0.000016 0.002298 0.003382 0.003638 0.010735 -0.002558 0Cu 1f-2 -0.000734 0.000174 0.003111 -0.005088 0.005675 -0.001064 0Cu 1f+3 0.000999 -0.000501 0.003740 0.002251 -0.007392 0.002935 0Cu 1f-3 0.001743 -0.000581 0.002807 -0.004377 0.001092 -0.004589 1Cu 1s 0.001302 -0.002494 0.009408 0.003102 -0.000397 -0.000085 1Cu 2s -0.000564 -0.000381 0.000248 0.004253 0.000135 -0.000591 1Cu 3s 0.016913 -0.034774 0.129300 0.049775 -0.005210 -0.002190 1Cu 4s -0.006840 0.037492 -0.116618 -0.075794 0.003140 0.005296 1Cu 5s -0.073577 -0.009042 -0.023997 -0.495865 -0.006592 0.214518 1Cu 6s -0.088986 -0.025109 -0.111042 0.329652 -0.017263 -0.105173 1Cu 1pz -0.009735 -0.015086 0.012568 -0.014239 -0.001710 0.013032 1Cu 1px -0.008315 -0.008859 -0.035061 0.038449 0.004211 -0.011771 1Cu 1py -0.012499 0.012375 0.009318 -0.004770 -0.002681 -0.001778 1Cu 2pz 0.038916 0.060656 -0.050093 0.055204 0.003781 -0.051584 1Cu 2px 0.033393 0.035655 0.140756 -0.152353 -0.017991 0.047220 1Cu 2py 0.050309 -0.049625 -0.037189 0.017227 0.011837 0.005515 1Cu 3pz -0.073515 -0.114466 0.092697 -0.089235 0.026371 0.092619 1Cu 3px -0.063779 -0.068924 -0.266451 0.276890 0.046806 -0.092582 1Cu 3py -0.094830 0.095463 0.067724 -0.014974 -0.034821 0.008802 1Cu 1dz2 0.016754 0.047477 0.018756 -0.009869 -0.035471 -0.040522 1Cu 1dxz -0.026797 -0.095179 0.025027 0.009693 0.008040 0.005666 1Cu 1dyz 0.030128 -0.020179 -0.004329 -0.000361 0.015303 -0.035820 1Cu 1dx2y2 0.026978 -0.027613 -0.057726 0.014407 0.003173 -0.014533 1Cu 1dxy -0.098621 0.019275 0.006744 0.025523 -0.036321 0.002870 1Cu 2dz2 -0.018967 -0.056446 -0.016501 0.011334 0.041556 0.046850 1Cu 2dxz 0.034838 0.113840 -0.021987 -0.014726 -0.006610 -0.006948 1Cu 2dyz -0.036154 0.030847 0.006636 0.001995 -0.022136 0.030390 1Cu 2dx2y2 -0.036291 0.037555 0.058712 -0.015724 -0.003508 0.017700 1Cu 2dxy 0.117864 -0.019519 -0.017002 -0.029989 0.044485 -0.006106 1Cu 3dz2 -0.022439 -0.000976 -0.064325 -0.052013 0.038328 0.071003 1Cu 3dxz -0.015247 0.015271 -0.093113 -0.058678 -0.038979 0.010843 1Cu 3dyz 0.001778 -0.024702 -0.010145 -0.046265 0.036988 0.175649 1Cu 3dx2y2 0.045553 -0.023499 0.132667 0.086628 -0.007199 -0.001181 1Cu 3dxy 0.023998 -0.035568 0.075751 0.014638 0.027855 0.023105 1Cu 4pz 0.229765 0.111320 -0.234623 0.132220 -0.569407 -0.201318 1Cu 4px 0.184680 0.141729 0.543535 -0.587614 -0.310215 0.317397 1Cu 4py 0.072367 -0.327108 -0.044418 -0.139070 0.269499 -0.357163 1Cu 4dz2 -0.078654 -0.113089 -0.412128 -0.359433 0.155320 0.351831 1Cu 4dxz -0.164256 0.275965 -0.616139 -0.664629 -0.003318 0.183729 1Cu 4dyz -0.107112 -0.100545 -0.043970 -0.053139 0.513135 0.472849 1Cu 4dx2y2 0.221804 -0.040206 1.047549 0.803377 0.040186 -0.264958 1Cu 4dxy 0.282858 -0.023683 0.343154 0.213053 0.255354 0.115456 1Cu 1f0 -0.001196 0.002087 -0.001961 0.000761 -0.002979 0.004198 1Cu 1f+1 0.001355 0.001300 0.001705 0.002975 0.004212 -0.002326 1Cu 1f-1 -0.001211 -0.001562 0.000619 0.006082 0.004262 0.005694 1Cu 1f+2 -0.000634 0.001830 0.004071 -0.002591 -0.011102 0.002599 1Cu 1f-2 -0.000533 0.000155 0.001453 0.005917 -0.005894 0.000842 1Cu 1f+3 0.001112 -0.000379 0.004239 -0.001056 0.007406 -0.003278 1Cu 1f-3 0.001944 -0.000527 0.001579 0.005017 -0.001049 0.004574 2C 1s 0.023459 0.020299 -0.004435 0.008505 0.002193 0.004067 2C 2s 0.070051 0.059776 -0.013625 0.025699 0.005989 0.011069 2C 3s 0.223886 0.315420 -0.023596 0.161630 0.166907 0.303745 2C 4s -3.569590 -3.870059 0.550303 -1.549393 -1.260274 -2.559408 2C 5s -0.280978 -0.825547 0.042124 -1.052824 -1.348580 -2.710970 2C 1pz 0.029868 0.045376 0.059110 0.022246 0.010898 0.061663 2C 1px -0.011209 0.044956 -0.174480 0.089522 0.110945 0.036744 2C 1py -0.016145 0.019613 -0.034645 0.035226 0.036287 0.023853 2C 2pz -1.328815 -1.473992 -0.151963 -0.367944 -0.259534 -1.166496 2C 2px -0.181580 -0.434793 1.069492 -0.820299 -0.908769 -0.315149 2C 2py -0.766487 -1.343985 0.281812 -0.527682 -0.707446 -1.066752 2C 3pz -0.564441 -0.594702 -0.061442 -0.448910 -0.407767 -0.812548 2C 3px -0.041906 -0.173801 0.486347 -0.168522 -0.077961 -0.098718 2C 3py -0.144213 -0.288650 0.125148 -0.203848 -0.266172 -0.551521 2C 1dz2 0.104711 0.100972 0.117704 0.061912 0.011480 -0.018735 2C 1dxz -0.042012 0.027710 -0.197572 0.047767 0.007283 -0.061684 2C 1dyz 0.164120 0.182836 -0.136073 0.099911 0.067837 0.108831 2C 1dx2y2 -0.081811 0.025910 -0.182287 0.079583 0.053795 -0.075464 2C 1dxy 0.061962 0.045899 0.117733 -0.004450 -0.024750 0.000570 2C 2dz2 -0.490844 -0.474080 -0.394350 0.004765 0.093536 -0.295757 2C 2dxz -0.010744 -0.360742 0.712704 -0.364720 -0.508817 -0.271923 2C 2dyz -0.684920 -0.810998 0.298791 -0.426105 -0.298798 -0.456197 2C 2dx2y2 0.127132 0.204584 0.345437 -0.176374 -0.034778 0.293682 2C 2dxy -0.201802 -0.129361 0.073938 -0.097966 -0.076418 -0.022246 2C 1f0 -0.019207 -0.103466 -0.044251 -0.024273 -0.004324 -0.019076 2C 1f+1 -0.068379 -0.194495 0.088270 -0.090969 -0.135395 -0.120562 2C 1f-1 -0.252642 -0.207069 -0.004495 -0.055522 0.013953 -0.048449 2C 1f+2 0.181496 0.152202 -0.060553 0.117143 0.115100 0.149512 2C 1f-2 -0.018804 -0.039455 0.118034 -0.060347 -0.050864 -0.006357 2C 1f+3 -0.062625 -0.041085 -0.022169 0.100008 0.124544 0.012711 2C 1f-3 -0.048333 -0.029245 -0.105689 0.134561 0.143855 -0.027207 3C 1s -0.019065 0.023242 0.006582 0.012160 -0.003572 -0.005139 3C 2s -0.055886 0.069435 0.019881 0.036012 -0.010101 -0.014026 3C 3s -0.328070 0.246338 -0.029247 0.328333 -0.118403 -0.488343 3C 4s 3.827906 -3.645673 -0.540942 -3.055062 1.113015 3.692239 3C 5s 0.909996 -0.279051 0.335937 -1.892371 1.254089 3.261011 3C 1pz -0.011146 -0.013388 0.027700 0.058725 -0.044691 -0.021861 3C 1px -0.041453 0.018134 -0.153030 -0.077442 0.113698 -0.108008 3C 1py 0.055592 -0.030371 -0.003791 -0.099484 0.048879 0.108770 3C 2pz 1.187122 -0.647517 -0.287941 -1.150585 0.756855 1.120587 3C 2px 0.883277 -0.615033 0.785231 0.156888 -0.830017 1.487975 3C 2py -1.460087 1.326744 0.278688 1.441781 -0.546869 -1.704318 3C 3pz 0.242785 -0.115464 -0.085291 -0.382174 0.242328 0.590418 3C 3px 0.334393 -0.171642 0.476265 -0.111209 0.146195 0.427397 3C 3py -0.575266 0.544544 0.104614 0.812899 -0.376782 -1.014997 3C 1dz2 0.015621 -0.012439 -0.140677 -0.126272 0.062315 -0.056230 3C 1dxz -0.009853 0.029414 0.103386 0.050747 -0.060830 -0.003472 3C 1dyz 0.128558 -0.162495 -0.108644 -0.139424 0.050208 0.115067 3C 1dx2y2 0.048132 -0.057213 -0.022489 -0.035674 -0.025489 0.006061 3C 1dxy 0.188330 -0.126232 0.253705 0.005395 -0.012809 0.115085 3C 2dz2 -0.073793 0.207291 0.150179 0.181867 -0.035431 0.012796 3C 2dxz 0.321037 -0.101545 -0.035047 -0.193128 0.147795 0.304413 3C 2dyz -0.605242 0.651841 0.334228 0.733594 -0.323044 -0.469315 3C 2dx2y2 -0.491847 0.311625 0.250630 0.530558 -0.324663 -0.493297 3C 2dxy -0.624758 0.485149 -0.665015 -0.104464 0.454778 -0.821189 3C 1f0 -0.075232 0.129846 0.082888 0.173880 -0.194731 0.106227 3C 1f+1 -0.000797 0.006281 -0.036559 -0.084424 0.149773 -0.045878 3C 1f-1 0.014829 0.089691 0.059399 0.032235 -0.038748 0.007766 3C 1f+2 -0.081315 0.139595 0.059630 0.039633 0.090677 -0.111785 3C 1f-2 -0.200955 0.197157 -0.047865 0.019492 0.116619 -0.248621 3C 1f+3 0.185475 -0.146533 0.004295 -0.123956 0.058189 0.113680 3C 1f-3 -0.164416 0.077670 0.090591 0.174986 -0.134324 -0.103110 4C 1s -0.004592 -0.001352 0.001815 -0.001720 0.003836 0.010499 4C 2s -0.014483 -0.004334 0.005710 -0.005585 0.011905 0.032593 4C 3s -0.356644 -0.181405 0.091866 -0.183846 -0.072576 -0.156927 4C 4s 2.282427 1.281784 -0.462994 0.671690 0.250702 0.734447 4C 5s 1.229564 0.636755 -0.600212 1.173576 -0.662533 -1.269630 4C 1pz 0.115446 0.158994 -0.007517 0.023864 0.020220 0.048177 4C 1px 0.007516 0.035711 -0.002807 0.059828 0.057657 0.027229 4C 1py 0.109777 0.085230 -0.015824 0.036035 0.027919 0.038388 4C 2pz -1.636897 -2.265746 -0.385482 -0.382645 -0.307326 -1.514399 4C 2px -0.106107 -0.744362 1.594039 -1.267603 -1.653913 -0.715043 4C 2py -1.075740 -1.591096 0.444904 -0.766841 -0.836966 -1.115825 4C 3pz -0.247463 -0.889781 0.150223 -0.485824 -1.653505 -3.455158 4C 3px -0.249975 -0.123169 -0.811995 -0.144757 -0.381420 -0.702543 4C 3py -0.431692 -0.676275 -0.252651 -0.450445 -1.139885 -2.297105 4C 1dz2 -0.137902 -0.190318 0.129717 -0.125064 -0.159535 -0.110678 4C 1dxz -0.081710 -0.062010 -0.226191 0.104115 0.142201 -0.095489 4C 1dyz -0.128425 -0.116472 0.064194 -0.050429 -0.005343 -0.035451 4C 1dx2y2 -0.016511 0.078514 0.038173 -0.031547 0.094129 0.226293 4C 1dxy -0.074544 0.019296 -0.171262 0.027190 0.120938 0.105840 4C 2dz2 0.645539 1.104639 -1.017034 0.789468 1.152337 1.004265 4C 2dxz 0.515214 0.364775 1.625979 -0.908652 -1.052591 0.489834 4C 2dyz 0.894273 0.908345 -0.316783 0.424070 0.290714 0.509048 4C 2dx2y2 -0.204388 -0.645687 -0.063131 0.079781 -0.385024 -1.078305 4C 2dxy 0.338274 -0.289475 1.337952 -0.769108 -1.315065 -0.596025 4C 1f0 -0.024797 -0.054100 0.056964 -0.101910 -0.066902 0.071647 4C 1f+1 -0.029594 0.033091 0.030784 -0.029072 0.068301 0.173463 4C 1f-1 -0.316199 -0.297208 0.001219 -0.062370 0.039213 -0.097910 4C 1f+2 0.139527 0.062563 -0.168828 0.221152 0.119661 -0.070436 4C 1f-2 -0.082407 -0.086138 0.045616 -0.090927 -0.102534 -0.064010 4C 1f+3 -0.110523 -0.104965 -0.118295 0.058238 0.049175 -0.044512 4C 1f-3 0.003264 0.166481 -0.124665 0.138842 0.255162 0.233253 5C 1s 0.000455 -0.004883 -0.002496 0.001511 -0.003772 -0.009927 5C 2s 0.001630 -0.015360 -0.007739 0.004672 -0.011525 -0.031186 5C 3s 0.160618 -0.398798 -0.045396 -0.336060 0.038186 0.275150 5C 4s -1.215594 2.451268 0.403493 1.509238 -0.088664 -1.340641 5C 5s -0.589821 1.350671 0.334674 1.314417 0.747961 0.689699 5C 1pz -0.069293 0.100717 0.010473 0.044649 -0.037317 -0.032120 5C 1px -0.067520 0.062305 0.019674 0.010332 0.059442 -0.085709 5C 1py 0.161048 -0.104066 -0.013478 -0.089525 0.045563 0.089160 5C 2pz 1.278463 -0.941678 -0.465110 -1.345896 1.012013 0.980388 5C 2px 1.223196 -0.854079 1.166434 0.511664 -1.652562 2.086002 5C 2py -2.343426 1.511284 0.328133 1.872073 -1.015221 -2.169914 5C 3pz 0.713679 -0.360530 0.440569 -0.883440 0.980401 2.188652 5C 3px 0.158575 -0.081624 -0.776058 -0.777784 0.567989 1.589885 5C 3py -1.012518 0.268003 -0.520626 1.358083 -1.671092 -3.653788 5C 1dz2 0.001492 0.099645 0.110427 0.102978 -0.003511 0.116551 5C 1dxz 0.006771 0.007975 -0.149752 -0.072821 0.090488 0.097978 5C 1dyz -0.085467 0.150558 -0.036345 0.015539 0.102504 -0.073833 5C 1dx2y2 -0.227265 0.120864 -0.133061 0.015617 0.041382 -0.291397 5C 1dxy -0.093795 0.059050 0.165268 0.251368 -0.254513 -0.015792 5C 2dz2 -0.099653 -0.233151 -0.629929 -0.614669 0.602245 -0.735969 5C 2dxz -0.382415 0.110590 0.906348 1.052217 -1.306645 -0.247899 5C 2dyz 0.716437 -0.933344 0.385071 -0.039381 -0.753818 0.910250 5C 2dx2y2 1.363572 -0.757452 0.755122 -0.003621 -0.578629 2.152416 5C 2dxy 0.447322 -0.378616 -1.303041 -1.623459 1.770770 -0.090004 5C 1f0 -0.247319 0.182233 0.106234 0.265142 -0.224974 -0.123458 5C 1f+1 -0.203168 0.050960 -0.079976 0.017829 0.016544 -0.273045 5C 1f-1 -0.002461 0.072182 0.040994 0.061719 -0.080660 0.039819 5C 1f+2 -0.179182 0.201084 -0.015615 0.062340 0.058842 -0.146304 5C 1f-2 -0.092113 0.201984 -0.046138 -0.060563 0.255570 -0.101608 5C 1f+3 0.037086 -0.129593 -0.122568 -0.180676 0.155311 -0.187163 5C 1f-3 -0.002341 0.069740 -0.005470 0.013688 0.035869 0.132270 6C 1s -0.000530 0.004837 0.001373 0.002018 -0.003982 -0.009979 6C 2s -0.001825 0.015218 0.004366 0.006206 -0.012149 -0.031406 6C 3s -0.167978 0.397678 0.147058 -0.301844 0.023665 0.287894 6C 4s 1.242281 -2.442287 -0.853196 1.267118 -0.025515 -1.392548 6C 5s 0.638770 -1.311443 -0.686423 1.107676 0.739883 0.709386 6C 1pz -0.068067 0.100403 0.028628 -0.037615 0.037546 0.033401 6C 1px -0.066965 0.061178 0.025501 -0.001775 -0.060845 0.083797 6C 1py 0.158556 -0.103317 -0.050347 0.076521 -0.049163 -0.089444 6C 2pz 1.267178 -0.954670 -0.945639 1.104923 -1.008232 -0.952290 6C 2px 1.209210 -0.779955 1.184427 -0.175567 1.583671 -2.224627 6C 2py -2.317770 1.508447 1.059583 -1.613441 1.050753 2.154840 6C 3pz 0.703312 -0.367542 -0.007162 0.938389 -1.038612 -2.205027 6C 3px 0.135838 -0.048619 -1.074600 0.489252 -0.541063 -1.521435 6C 3py -0.971632 0.271369 0.199249 -1.401852 1.735036 3.658783 6C 1dz2 0.000674 -0.099998 -0.130985 0.069320 0.005413 0.122256 6C 1dxz -0.005872 -0.007405 0.172706 -0.023673 0.086424 0.085157 6C 1dyz 0.086304 -0.145060 0.028686 0.024597 0.098790 -0.083064 6C 1dx2y2 0.223861 -0.116671 0.105224 0.044120 0.032728 -0.307964 6C 1dxy 0.095359 -0.067118 -0.237447 0.185259 -0.246843 0.005506 6C 2dz2 0.090636 0.259411 0.752236 -0.407033 0.550852 -0.783686 6C 2dxz 0.375063 -0.141181 -1.233296 0.709998 -1.292227 -0.143293 6C 2dyz -0.718470 0.896255 -0.328726 -0.130779 -0.729561 0.977473 6C 2dx2y2 -1.342243 0.710982 -0.604586 -0.159922 -0.497388 2.235678 6C 2dxy -0.454371 0.425933 1.769220 -1.131291 1.729856 -0.226938 6C 1f0 -0.247251 0.184425 0.197797 -0.213508 0.222048 0.120063 6C 1f+1 -0.199006 0.049742 -0.056278 -0.031087 -0.013397 0.280899 6C 1f-1 -0.004028 0.073735 0.054033 -0.044600 0.075795 -0.041046 6C 1f+2 -0.178609 0.199081 0.011978 -0.059137 -0.055952 0.147234 6C 1f-2 -0.095096 0.197224 -0.062682 0.042264 -0.260651 0.113201 6C 1f+3 0.040102 -0.132183 -0.163037 0.139510 -0.143945 0.192572 6C 1f-3 -0.003579 0.070339 -0.009281 -0.016696 -0.043105 -0.125333 7C 1s 0.004626 0.001326 -0.000753 -0.002305 0.003669 0.010605 7C 2s 0.014580 0.004235 -0.002255 -0.007414 0.011377 0.032940 7C 3s 0.342915 0.186837 -0.055022 -0.231031 -0.082874 -0.161358 7C 4s -2.234609 -1.310163 0.334386 0.939828 0.365552 0.746950 7C 5s -1.227743 -0.643693 0.115028 1.377489 -0.559143 -1.271557 7C 1pz 0.116068 0.160817 -0.001344 -0.030566 -0.029275 -0.050565 7C 1px 0.000700 0.029881 0.013132 -0.057667 -0.055947 -0.021201 7C 1py 0.107140 0.083651 -0.006741 -0.043806 -0.033731 -0.036910 7C 2pz -1.675566 -2.296981 -0.452948 0.332304 0.441263 1.527273 7C 2px 0.075799 -0.634941 1.249007 1.671675 1.604827 0.644029 7C 2py -1.016895 -1.563662 0.267850 0.920401 0.903112 1.095331 7C 3pz -0.174282 -0.872581 0.210555 0.544974 1.667025 3.457115 7C 3px -0.211746 -0.100797 -0.765726 -0.108093 0.413174 0.731324 7C 3py -0.357502 -0.657526 -0.214410 0.361127 1.156177 2.314183 7C 1dz2 0.122951 0.186411 -0.097434 -0.163929 -0.172694 -0.112771 7C 1dxz 0.104456 0.070852 0.193466 0.160351 0.131042 -0.092976 7C 1dyz 0.127737 0.113563 -0.049657 -0.076606 -0.010587 -0.029521 7C 1dx2y2 0.019756 -0.080422 -0.013217 -0.038631 0.103799 0.228588 7C 1dxy 0.083775 -0.007562 0.161784 0.069143 0.113389 0.101491 7C 2dz2 -0.542762 -1.050994 0.834020 1.102706 1.206871 0.971842 7C 2dxz -0.666484 -0.454924 -1.332425 -1.303065 -0.940997 0.525234 7C 2dyz -0.863364 -0.904232 0.220202 0.559838 0.354517 0.492679 7C 2dx2y2 0.202994 0.639934 -0.012745 0.079755 -0.431939 -1.069719 7C 2dxy -0.472128 0.209059 -1.122922 -1.098635 -1.269849 -0.554167 7C 1f0 -0.016657 -0.052207 0.025689 0.118986 0.069053 -0.073528 7C 1f+1 -0.029162 0.033049 0.015064 0.041723 -0.070691 -0.172997 7C 1f-1 -0.315160 -0.303161 -0.007749 0.080448 -0.017192 0.101297 7C 1f+2 0.118078 0.051425 -0.104917 -0.270637 -0.118304 0.079799 7C 1f-2 -0.071711 -0.083774 0.024132 0.101767 0.103355 0.062503 7C 1f+3 -0.117486 -0.118888 -0.091856 -0.074718 -0.025532 0.058084 7C 1f-3 -0.017602 0.151412 -0.099322 -0.177496 -0.261564 -0.221744 8C 1s 0.019131 -0.023215 -0.010532 0.009183 -0.003293 -0.005012 8C 2s 0.056126 -0.069337 -0.031501 0.027135 -0.009225 -0.013608 8C 3s 0.324363 -0.243853 -0.101810 0.312069 -0.120987 -0.498506 8C 4s -3.808807 3.622603 1.693628 -2.631119 1.126273 3.718048 8C 5s -0.898883 0.259226 0.497621 -1.841733 1.326842 3.244464 8C 1pz -0.010135 -0.012450 0.047419 -0.047789 0.043424 0.018935 8C 1px -0.040759 0.014493 -0.166119 0.029469 -0.105324 0.123895 8C 1py 0.055124 -0.030493 -0.040854 0.092945 -0.047777 -0.109676 8C 2pz 1.177650 -0.653561 -0.710077 0.964438 -0.770921 -1.107029 8C 2px 0.866587 -0.571760 0.729493 0.044493 0.775041 -1.576371 8C 2py -1.454881 1.316065 0.812053 -1.242139 0.556605 1.701224 8C 3pz 0.231643 -0.107731 -0.247545 0.328360 -0.244211 -0.582781 8C 3px 0.336114 -0.188903 0.384520 0.231460 -0.174676 -0.453342 8C 3py -0.574115 0.534204 0.421019 -0.719144 0.385716 1.007726 8C 1dz2 -0.019605 0.012272 0.165367 -0.083409 0.052894 -0.063418 8C 1dxz 0.006399 -0.030507 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34O 2dxy -0.018385 0.057167 0.053792 -0.018064 0.014378 -0.020908 34O 1f0 -0.004503 0.005355 0.017926 -0.010639 0.015551 0.006551 34O 1f+1 -0.003393 -0.002887 -0.009946 0.013157 -0.013451 0.025960 34O 1f-1 0.002305 -0.000985 0.005288 0.000643 0.005747 -0.007448 34O 1f+2 0.006576 -0.007842 -0.018063 0.001507 -0.002607 -0.011455 34O 1f-2 0.010364 -0.014323 -0.015319 0.010527 -0.007315 0.000308 34O 1f+3 -0.005473 -0.001857 -0.015318 0.018459 -0.030015 0.024502 34O 1f-3 0.038543 -0.011635 -0.011615 0.020533 -0.020195 -0.038735 35O 1s 0.000947 -0.003667 0.007563 -0.008817 0.007372 0.013072 35O 2s 0.003499 -0.013155 0.027900 -0.027265 0.028970 0.046265 35O 3s -0.066349 0.141613 -0.296975 0.086481 -0.381131 -0.456637 35O 4s 0.263516 -0.668743 1.271383 0.697757 1.812958 1.555753 35O 5s 0.270053 -0.836239 0.541679 1.277112 1.379061 1.601448 35O 1pz 0.091503 0.039095 0.048292 0.026163 0.079860 0.031030 35O 1px -0.096238 0.049547 -0.106994 -0.147454 -0.154331 -0.097885 35O 1py 0.031572 -0.063243 0.018364 0.078770 0.105545 0.011186 35O 2pz -0.216551 -0.169878 -0.112107 -0.040111 -0.090470 0.060489 35O 2px 0.346686 -0.368652 0.708464 0.842817 1.083580 0.729229 35O 2py 0.011113 -0.011854 0.127816 0.021025 0.084362 0.254622 35O 3pz 0.026632 0.031649 -0.309912 -0.254671 -0.104787 -0.071796 35O 3px -0.051813 -0.472229 0.023379 0.355447 0.404460 0.404581 35O 3py 0.046886 -0.155950 -0.162705 -0.077354 0.087355 0.160922 35O 1dz2 -0.003654 0.006059 -0.003719 -0.001723 -0.007449 -0.005777 35O 1dxz -0.006487 -0.004133 0.007914 -0.002221 -0.002645 0.001944 35O 1dyz 0.001884 -0.000951 -0.000202 -0.004451 -0.005361 -0.005256 35O 1dx2y2 0.005325 0.002438 0.007832 0.003824 0.002816 0.004237 35O 1dxy -0.000592 -0.002508 0.007023 -0.000435 0.002581 0.003890 35O 2dz2 -0.041466 0.043943 -0.048797 -0.050146 -0.079707 -0.054425 35O 2dxz -0.051558 -0.023619 0.037618 0.021127 0.006045 -0.005939 35O 2dyz -0.023802 0.013262 -0.068514 -0.055823 -0.066838 -0.047568 35O 2dx2y2 0.042065 -0.076782 0.082579 0.165974 0.171290 0.083141 35O 2dxy 0.043456 0.039281 0.025743 -0.048717 -0.049308 -0.001359 35O 1f0 0.011758 0.020638 0.009701 0.005607 -0.001989 -0.018380 35O 1f+1 -0.001983 0.011854 -0.006289 -0.019535 -0.022443 -0.010758 35O 1f-1 -0.003451 0.005757 -0.005587 -0.013459 -0.016936 -0.005144 35O 1f+2 -0.020478 -0.014208 -0.013724 -0.006214 -0.008284 0.015788 35O 1f-2 0.000064 -0.011705 0.001304 -0.002250 0.004527 0.017029 35O 1f+3 -0.011473 -0.012245 -0.016737 -0.009547 0.000144 0.011598 35O 1f-3 -0.006175 0.004484 -0.007262 -0.006486 -0.024942 -0.025375 492 493 494 495 496 497 3.26452 3.27908 3.29000 3.29381 3.30126 3.30818 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000875 0.001767 -0.000498 -0.002748 0.000117 -0.009193 0Cu 2s -0.002809 0.000646 -0.000068 -0.002482 0.000000 -0.000328 0Cu 3s 0.007155 0.025220 -0.006935 -0.041533 0.001606 -0.126361 0Cu 4s 0.011792 -0.035878 0.006925 0.085603 -0.001620 0.132618 0Cu 5s 0.632301 0.054304 -0.004558 -0.170760 -0.002403 0.049538 0Cu 6s -0.387461 -0.019961 0.005647 0.396237 -0.002574 -0.374915 0Cu 1pz -0.021207 -0.001739 -0.001166 -0.003339 -0.000676 -0.012369 0Cu 1px 0.051934 -0.002954 -0.004153 -0.009980 0.000184 0.010063 0Cu 1py -0.000250 0.003443 0.000782 0.006668 0.000379 0.009753 0Cu 2pz 0.085508 0.006943 0.005200 0.012344 0.002913 0.049147 0Cu 2px -0.206450 0.011895 0.016663 0.039846 -0.000683 -0.041791 0Cu 2py 0.002982 -0.013343 -0.003140 -0.027172 -0.001600 -0.039458 0Cu 3pz -0.173665 -0.018431 -0.014772 -0.016412 -0.007365 -0.092139 0Cu 3px 0.380674 -0.023021 -0.032276 -0.083999 0.001050 0.088441 0Cu 3py -0.031964 0.024797 0.007595 0.046142 0.003622 0.069198 0Cu 1dz2 -0.000458 0.015703 0.056017 -0.030101 -0.003931 -0.026003 0Cu 1dxz 0.029972 -0.010426 0.037905 -0.035241 0.004520 -0.041224 0Cu 1dyz 0.013820 0.033299 -0.052052 0.001821 -0.039390 0.000973 0Cu 1dx2y2 0.013836 -0.027852 0.037921 0.059544 -0.003129 0.061228 0Cu 1dxy 0.025717 0.000425 0.008016 0.006170 -0.008196 -0.003379 0Cu 2dz2 0.002463 -0.011361 -0.082307 0.035698 -0.014914 0.028162 0Cu 2dxz -0.036863 0.018624 -0.048170 0.040002 -0.003199 0.044892 0Cu 2dyz -0.011312 -0.020934 0.045627 -0.003064 -0.000341 -0.005102 0Cu 2dx2y2 -0.017653 0.037742 -0.053421 -0.069982 -0.002993 -0.069778 0Cu 2dxy -0.025408 0.006423 -0.020506 0.001177 -0.009733 0.014852 0Cu 3dz2 0.021265 0.070489 0.038029 -0.012509 0.118327 0.005893 0Cu 3dxz 0.038480 -0.029978 0.005441 -0.046943 -0.014154 -0.005367 0Cu 3dyz -0.061269 0.148092 0.035197 0.030918 0.298792 0.023808 0Cu 3dx2y2 -0.084121 -0.005255 0.023735 0.066251 0.041052 0.016406 0Cu 3dxy -0.113151 0.060676 0.031704 -0.000845 0.116707 -0.038706 0Cu 4pz 0.740791 0.273346 0.082939 0.230768 0.026213 0.427369 0Cu 4px -0.904264 0.120714 0.101100 0.359036 -0.006124 -0.229689 0Cu 4py 0.637846 -0.206541 -0.112125 0.222357 -0.004729 0.206561 0Cu 4dz2 0.399230 0.482213 -0.083376 -0.456298 -0.084804 -0.336335 0Cu 4dxz 0.612771 0.108735 -0.032791 -0.763586 -0.005611 -0.374157 0Cu 4dyz -0.109222 1.229388 0.036524 0.130929 -0.174598 0.009178 0Cu 4dx2y2 -0.810900 -0.147608 0.013386 1.142181 -0.033997 0.674664 0Cu 4dxy -0.154495 0.330052 -0.101695 0.431757 -0.105278 0.326844 0Cu 1f0 -0.002626 0.001367 0.000818 -0.001257 -0.002082 -0.002713 0Cu 1f+1 -0.002712 -0.000436 -0.000904 0.000870 0.003095 0.000321 0Cu 1f-1 -0.007964 -0.000828 -0.001907 -0.001296 -0.004183 -0.001538 0Cu 1f+2 0.003968 0.001947 0.000778 0.001039 -0.002456 0.001262 0Cu 1f-2 -0.006398 0.000028 0.002390 -0.001041 0.007381 -0.001003 0Cu 1f+3 0.001436 -0.001130 -0.000469 0.001696 -0.001032 0.002426 0Cu 1f-3 -0.000547 0.000520 -0.000029 0.000579 -0.003546 0.000533 1Cu 1s 0.000986 -0.001929 -0.000734 0.003159 -0.000169 0.009685 1Cu 2s -0.002649 -0.000802 -0.000017 0.002977 -0.000027 0.000847 1Cu 3s 0.008925 -0.027692 -0.010086 0.047968 -0.002363 0.133946 1Cu 4s 0.007141 0.040084 0.009606 -0.097297 0.002743 -0.145516 1Cu 5s 0.649741 -0.061545 0.002474 0.231996 -0.006427 0.024609 1Cu 6s -0.392531 0.013200 -0.003930 -0.395723 0.004541 0.352486 1Cu 1pz 0.021236 -0.001081 0.000715 -0.002949 -0.000090 -0.009191 1Cu 1px -0.050078 -0.003671 0.004352 -0.006785 0.000480 0.009342 1Cu 1py 0.000278 0.003161 -0.001089 0.007229 0.000200 0.010109 1Cu 2pz -0.085693 0.004278 -0.003459 0.010958 0.000500 0.036594 1Cu 2px 0.199105 0.014792 -0.017479 0.027107 -0.001868 -0.038952 1Cu 2py -0.003133 -0.012267 0.004402 -0.029397 -0.000886 -0.040967 1Cu 3pz 0.174548 -0.013011 0.011968 -0.015571 -0.002397 -0.070703 1Cu 3px -0.367769 -0.028766 0.034095 -0.060809 0.003326 0.083002 1Cu 3py 0.032170 0.023295 -0.010158 0.049637 0.002151 0.072502 1Cu 1dz2 -0.000220 -0.016674 0.050677 0.033031 0.011067 0.029402 1Cu 1dxz 0.033530 0.009952 0.036643 0.038769 -0.000374 0.042912 1Cu 1dyz 0.015020 -0.032121 -0.060230 -0.001717 0.031679 -0.002371 1Cu 1dx2y2 0.011806 0.030200 0.038332 -0.064360 0.008572 -0.064162 1Cu 1dxy 0.026906 0.000827 0.006087 -0.007412 0.010020 0.002766 1Cu 2dz2 0.002371 0.013737 -0.078436 -0.039262 0.002532 -0.032921 1Cu 2dxz -0.041810 -0.018483 -0.046791 -0.044940 -0.002055 -0.048556 1Cu 2dyz -0.013311 0.022759 0.050242 0.003325 0.002917 0.006306 1Cu 2dx2y2 -0.015260 -0.040627 -0.054236 0.076570 -0.005260 0.074607 1Cu 2dxy -0.027663 -0.006746 -0.020319 0.000142 0.004377 -0.014307 1Cu 3dz2 0.024548 -0.079411 0.052409 0.010423 -0.105373 -0.004808 1Cu 3dxz 0.044634 0.030611 0.004479 0.051725 0.014823 0.020066 1Cu 3dyz -0.055382 -0.170057 0.071103 -0.034037 -0.272468 -0.021624 1Cu 3dx2y2 -0.090379 0.003917 0.026610 -0.069725 -0.033453 -0.025096 1Cu 3dxy -0.110568 -0.069481 0.044946 0.001641 -0.104314 0.037161 1Cu 4pz -0.738712 0.248917 -0.073889 0.243534 0.013789 0.401290 1Cu 4px 0.882647 0.138070 -0.104039 0.325555 -0.015760 -0.210888 1Cu 4py -0.616154 -0.208988 0.114959 0.230339 0.009944 0.195238 1Cu 4dz2 0.443234 -0.479192 -0.128430 0.447195 0.069031 0.332573 1Cu 4dxz 0.662895 -0.097575 -0.052123 0.782583 0.009222 0.452121 1Cu 4dyz -0.056155 -1.238110 -0.008938 -0.132238 0.176432 0.014861 1Cu 4dx2y2 -0.898454 0.136229 0.009377 -1.150285 0.045104 -0.700772 1Cu 4dxy -0.176424 -0.332486 -0.125562 -0.430818 0.087195 -0.314115 1Cu 1f0 0.002717 0.001393 -0.000480 -0.001566 -0.002103 -0.002657 1Cu 1f+1 0.002581 -0.000302 0.000389 0.000936 0.003275 0.000651 1Cu 1f-1 0.008195 -0.000849 0.002493 -0.001780 -0.003863 -0.001587 1Cu 1f+2 -0.004219 0.001759 -0.000673 0.001623 -0.002587 0.001478 1Cu 1f-2 0.006525 0.000369 -0.003512 -0.000994 0.006906 -0.000976 1Cu 1f+3 -0.001658 -0.001280 0.000562 0.001930 -0.001086 0.002516 1Cu 1f-3 0.000434 0.000294 0.000439 0.000857 -0.003575 0.000846 2C 1s -0.007248 -0.002087 0.012896 0.001024 0.001105 -0.000106 2C 2s -0.021006 -0.006207 0.040059 0.003349 0.003247 -0.000507 2C 3s -0.477314 0.068771 -0.188473 0.059290 -0.018027 0.087031 2C 4s 3.604037 0.018118 -0.274822 0.051144 0.000671 0.024714 2C 5s 2.477541 0.214646 -0.174458 -0.064254 0.083037 -0.212117 2C 1pz -0.149932 0.071936 -0.067618 0.051741 -0.008299 0.040380 2C 1px 0.057051 -0.104899 0.006636 -0.004521 0.002985 0.049197 2C 1py -0.044487 -0.008401 -0.066896 0.010324 -0.004146 0.034932 2C 2pz 2.082371 -0.310159 0.094625 0.046984 0.039585 0.157438 2C 2px -0.463300 0.725101 -0.176749 0.295429 -0.048549 -0.062150 2C 2py 1.224529 0.207499 0.764869 0.336867 0.063903 0.168011 2C 3pz 0.872832 0.046353 -0.189416 -0.073690 0.050545 -0.037866 2C 3px 0.260746 0.055822 -0.076020 -0.116461 -0.128449 -0.262469 2C 3py 0.551190 0.035840 -0.042655 0.112637 -0.007857 0.050391 2C 1dz2 -0.062027 0.054414 -0.051229 0.084018 0.003759 0.090614 2C 1dxz -0.024627 0.004071 -0.027043 0.075671 -0.019040 0.036738 2C 1dyz -0.113144 -0.017166 0.109986 0.027873 0.007284 0.033491 2C 1dx2y2 0.018902 -0.028923 -0.115702 0.094160 -0.004143 0.096524 2C 1dxy -0.087573 0.081551 -0.033418 0.048053 -0.023792 -0.022850 2C 2dz2 0.756571 -0.293762 0.022402 -0.089244 0.025408 0.061473 2C 2dxz -0.062988 0.432063 0.089766 0.178173 -0.005679 -0.012403 2C 2dyz 0.699725 0.022812 0.026657 0.035286 -0.011746 -0.024780 2C 2dx2y2 -0.407975 0.086278 -0.247509 -0.180082 -0.059383 -0.230359 2C 2dxy 0.064184 0.042636 -0.146954 -0.094557 0.038766 -0.052518 2C 1f0 0.115543 -0.072856 0.132953 -0.042001 0.042196 0.028409 2C 1f+1 0.072956 0.057697 0.118527 0.033955 0.053508 0.052262 2C 1f-1 0.204781 -0.021523 -0.092649 0.055044 -0.128370 -0.085174 2C 1f+2 -0.002776 -0.027117 0.143151 0.118842 -0.253493 -0.254685 2C 1f-2 -0.046445 0.052697 -0.049344 -0.067938 0.091117 0.029401 2C 1f+3 0.175060 -0.051693 -0.027410 0.082578 -0.224622 -0.216991 2C 1f-3 0.237351 -0.044475 0.023295 0.197473 -0.333622 -0.251659 3C 1s -0.004896 -0.000929 -0.012941 0.002868 -0.000841 0.002441 3C 2s -0.015020 -0.003116 -0.040262 0.008548 -0.002637 0.007389 3C 3s -0.103291 0.123008 0.224776 -0.086015 0.031423 -0.124289 3C 4s 0.836679 -0.271449 0.032565 -0.124468 -0.083582 -0.021628 3C 5s -0.153677 -0.118485 0.221166 -0.301668 -0.103878 -0.113518 3C 1pz -0.008723 -0.013753 0.055584 -0.024566 0.011482 -0.041358 3C 1px -0.033085 0.131310 0.074738 0.005980 0.009737 0.017287 3C 1py 0.027672 -0.034420 -0.061170 0.049718 -0.007786 0.073339 3C 2pz 0.026731 0.298390 -0.761662 -0.081283 -0.095764 -0.050812 3C 2px 0.399198 -0.877515 -0.568651 -0.002731 -0.056114 -0.149279 3C 2py -0.366444 -0.028288 0.132373 0.024457 0.042853 -0.018395 3C 3pz 0.028889 0.041364 0.040887 0.006411 -0.058518 0.047764 3C 3px -0.117231 0.009617 0.012215 -0.084714 0.101580 -0.199546 3C 3py -0.153179 0.085861 -0.196464 0.088351 0.031268 -0.000978 3C 1dz2 0.078087 -0.022316 -0.093324 0.071498 -0.007056 0.099281 3C 1dxz 0.018544 -0.082003 -0.123701 -0.007400 0.010455 -0.030417 3C 1dyz 0.035703 -0.021079 0.078937 0.046079 0.015192 0.041543 3C 1dx2y2 0.059922 -0.080384 -0.037239 0.048864 0.007155 0.036929 3C 1dxy 0.010202 -0.028296 0.037019 -0.040819 -0.019374 0.000267 3C 2dz2 -0.172907 0.100517 -0.149934 -0.065980 0.006616 -0.123110 3C 2dxz 0.020111 0.046595 -0.235865 -0.044538 -0.075288 -0.029113 3C 2dyz -0.191971 -0.105098 -0.042008 -0.092658 0.006198 -0.155379 3C 2dx2y2 -0.016566 -0.170733 0.140137 0.029569 0.000667 0.051367 3C 2dxy -0.220757 0.511174 0.203665 0.037993 0.013893 0.114923 3C 1f0 0.028545 -0.026456 -0.054157 -0.163770 -0.285327 0.221858 3C 1f+1 -0.081302 0.060117 0.006203 0.060784 0.170119 -0.171597 3C 1f-1 0.028612 -0.014917 -0.166139 -0.039016 -0.135027 0.119715 3C 1f+2 -0.091353 -0.006704 -0.106510 0.119517 0.179858 -0.163155 3C 1f-2 -0.074198 0.002655 -0.072784 0.186472 0.262536 -0.169583 3C 1f+3 0.038651 -0.066960 -0.035026 0.098966 0.142706 -0.131102 3C 1f-3 0.014625 -0.052002 0.123385 -0.067105 -0.055486 0.011364 4C 1s -0.004048 -0.000068 -0.004395 -0.001619 -0.000432 -0.000463 4C 2s -0.012904 -0.000325 -0.014456 -0.004954 -0.001295 -0.001063 4C 3s 0.326992 -0.064682 0.061077 -0.160869 0.005267 -0.225695 4C 4s -1.557853 0.161966 0.037859 0.326873 -0.015631 0.634566 4C 5s -0.726909 -0.448460 0.712795 -0.243905 0.042416 -0.105382 4C 1pz -0.124016 -0.010015 -0.049448 -0.057260 0.043185 0.023729 4C 1px 0.048657 -0.007531 -0.008582 0.069243 -0.128915 -0.136947 4C 1py -0.048841 -0.003363 0.049354 0.009608 -0.026199 -0.046757 4C 2pz 2.793373 -0.463111 0.493193 0.342019 -0.259315 0.030100 4C 2px -1.229865 1.334499 -0.103163 -0.096855 0.892112 0.779558 4C 2py 1.160903 0.209433 0.085389 0.034300 0.232897 0.314317 4C 3pz 2.340187 0.114268 -0.214182 -0.020898 -0.093515 -0.315857 4C 3px 0.169742 -0.202632 -0.062553 0.154087 0.577112 0.851186 4C 3py 1.501592 0.036029 -0.173693 -0.237753 0.146429 -0.133624 4C 1dz2 0.042543 0.123592 0.103022 0.085699 -0.023102 -0.028053 4C 1dxz 0.251561 -0.212800 0.019972 -0.084733 0.060807 0.079581 4C 1dyz 0.137570 -0.007146 -0.088545 -0.002157 -0.011883 0.002775 4C 1dx2y2 -0.049855 -0.041678 0.119569 -0.090256 -0.005585 -0.114553 4C 1dxy 0.064095 -0.115355 0.064306 -0.077216 0.067012 0.064064 4C 2dz2 -0.110864 -0.952521 -0.048918 -0.494818 -0.190587 -0.364591 4C 2dxz -1.990827 1.204393 -0.275306 -0.117565 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0.132801 -0.158708 0.317620 5C 2dyz 0.612005 -0.706394 -0.027011 -0.209313 -0.163355 -0.108756 5C 2dx2y2 0.150355 -0.580752 -0.475878 -0.439548 -0.228052 -0.478761 5C 2dxy -0.471829 1.491393 0.406901 -0.019491 0.315627 -0.267362 5C 1f0 0.011533 -0.057381 -0.036741 -0.088545 -0.119041 0.082422 5C 1f+1 0.031669 -0.006742 0.174111 0.071403 0.096157 -0.034344 5C 1f-1 0.037714 -0.016720 -0.138812 -0.048672 -0.113294 0.072303 5C 1f+2 -0.052870 0.023797 -0.115586 0.036891 0.031509 -0.035401 5C 1f-2 -0.188739 0.134365 -0.133144 0.081423 0.168327 -0.176464 5C 1f+3 0.031974 0.034133 0.026774 0.059117 0.061243 -0.015568 5C 1f-3 -0.084178 0.072263 0.086168 -0.088649 -0.062113 -0.026281 6C 1s 0.005329 0.000634 0.004445 0.000815 -0.000061 0.001106 6C 2s 0.016742 0.001558 0.014667 0.002386 -0.000257 0.003657 6C 3s 0.127024 0.172951 -0.096278 -0.101376 0.026868 -0.181301 6C 4s -0.618275 -0.533130 0.179233 0.178255 -0.145558 0.455572 6C 5s -1.585547 0.182572 -0.655428 -0.797345 -0.129715 -0.750968 6C 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7C 1pz 0.122351 -0.002431 0.041569 -0.067567 0.051415 0.015286 7C 1px -0.047643 -0.007253 0.031641 0.079751 -0.120686 -0.107852 7C 1py 0.045915 0.001050 -0.045101 0.013535 -0.035669 -0.041216 7C 2pz -2.761563 -0.631398 -0.441076 0.479767 -0.327264 0.026747 7C 2px 1.166916 1.331671 -0.036105 -0.178229 0.884735 0.686872 7C 2py -1.150869 0.121251 -0.111753 0.057012 0.247786 0.285379 7C 3pz -2.356723 0.018190 0.223250 -0.052604 -0.036174 -0.357684 7C 3px -0.112741 -0.214849 -0.008821 0.103088 0.574129 0.717254 7C 3py -1.497007 -0.028474 0.154139 -0.261449 0.173825 -0.203992 7C 1dz2 0.043637 -0.120144 0.108015 -0.102108 0.041704 0.009707 7C 1dxz 0.239382 0.224177 0.020253 0.082392 -0.054475 -0.050831 7C 1dyz 0.132298 0.013296 -0.097601 -0.000102 -0.007040 -0.004056 7C 1dx2y2 -0.049466 0.030727 0.110910 0.082071 0.031055 0.111090 7C 1dxy 0.062107 0.113394 0.087379 0.080163 -0.046946 -0.031232 7C 2dz2 -0.105616 0.914517 -0.082770 0.492223 0.198359 0.392359 7C 2dxz -1.908146 -1.276879 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0.080658 -0.108826 0.331632 9C 1pz 0.152576 0.082499 0.066832 0.043488 0.000980 0.043119 9C 1px -0.049110 -0.102353 -0.008224 -0.003809 -0.001723 0.038542 9C 1py 0.049578 -0.003696 0.065936 0.005229 0.007267 0.034066 9C 2pz -2.065700 -0.447390 -0.084847 0.131228 0.039221 0.119990 9C 2px 0.443870 0.707789 0.173271 0.278548 -0.006705 0.002688 9C 2py -1.206768 0.117300 -0.777093 0.396622 -0.044905 0.165852 9C 3pz -0.859147 0.021303 0.180199 -0.067502 0.077782 -0.077434 9C 3px -0.272627 0.048862 0.092655 -0.114747 -0.110620 -0.239004 9C 3py -0.547610 0.013511 0.048270 0.112635 0.002905 0.033096 9C 1dz2 -0.063223 -0.050677 -0.041520 -0.070529 -0.011874 -0.086567 9C 1dxz -0.031947 -0.008709 -0.037455 -0.075999 0.010116 -0.042381 9C 1dyz -0.110292 0.011932 0.109657 -0.022108 0.011026 -0.030797 9C 1dx2y2 0.013641 0.037197 -0.115176 -0.093121 -0.012153 -0.092792 9C 1dxy -0.083326 -0.077407 -0.042361 -0.050631 0.015802 0.005968 9C 2dz2 0.740341 0.332354 0.008721 0.062021 -0.024482 -0.028529 9C 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0.006437 -0.002408 0.007822 30O 1dxz -0.006645 0.004676 0.005438 0.001976 -0.005576 0.012921 30O 1dyz -0.000645 -0.002769 0.001738 0.002727 0.003536 0.001959 30O 1dx2y2 0.003033 0.001065 0.005616 -0.002650 0.008959 -0.010024 30O 1dxy 0.002166 -0.007286 -0.007730 0.005439 0.008367 -0.010919 30O 2dz2 -0.029246 0.027803 -0.085603 0.096193 0.070089 0.006714 30O 2dxz -0.009203 0.012041 -0.005581 0.056808 0.012523 0.043774 30O 2dyz 0.008418 -0.070259 -0.011050 0.011175 0.074310 -0.092756 30O 2dx2y2 0.039861 -0.006449 0.006776 -0.127524 -0.002655 -0.142748 30O 2dxy 0.057654 -0.117367 0.052582 0.006017 -0.026219 0.039300 30O 1f0 0.010246 -0.017088 -0.009247 0.008349 -0.002286 0.010332 30O 1f+1 0.006680 0.008730 -0.005783 -0.008034 -0.011059 0.011595 30O 1f-1 0.010312 -0.008445 0.009436 -0.002973 -0.006622 0.003765 30O 1f+2 -0.011272 0.016090 0.020358 -0.002658 0.005638 -0.011752 30O 1f-2 -0.020155 0.016867 -0.008924 0.006312 0.021228 -0.023109 30O 1f+3 0.000279 0.029684 -0.000879 -0.021397 -0.017326 0.007389 30O 1f-3 -0.005175 0.005517 -0.014201 0.009299 0.009714 -0.013595 31O 1s 0.012376 0.002863 0.000916 -0.031326 -0.009881 -0.004514 31O 2s 0.043839 0.012010 0.004317 -0.108956 -0.031495 -0.019923 31O 3s -0.413241 -0.228364 -0.039601 0.805868 0.157571 0.257614 31O 4s 1.285838 1.502777 -0.090329 -1.503018 -0.011899 -0.980077 31O 5s 0.488117 1.007692 -0.144279 2.267595 1.074242 0.245075 31O 1pz 0.069277 -0.006368 0.096663 0.010883 0.123460 -0.072812 31O 1px 0.075927 0.207196 0.019931 0.154220 -0.012873 0.224104 31O 1py -0.022292 0.100879 -0.109070 0.006686 -0.112116 0.021623 31O 2pz 0.062586 0.350937 -0.246290 -0.003958 -0.091157 -0.064332 31O 2px -0.481618 -0.963320 0.009099 -0.384247 -0.220691 -0.214654 31O 2py -0.202464 -0.583959 0.182501 -0.050149 0.033793 0.201564 31O 3pz 0.045088 -0.060144 0.203068 0.040634 0.247034 -0.279087 31O 3px -0.030861 0.124223 0.038401 -0.329801 -0.233866 0.076789 31O 3py -0.055057 0.234811 -0.276128 0.179390 -0.232522 0.394866 31O 1dz2 0.002517 0.002318 0.000626 -0.006392 0.002589 -0.007514 31O 1dxz -0.006608 -0.004695 0.004422 -0.001854 0.006973 -0.011257 31O 1dyz -0.000933 0.002761 0.002143 -0.002467 -0.003385 -0.002082 31O 1dx2y2 0.002714 -0.001015 0.006636 0.003057 -0.008301 0.010447 31O 1dxy 0.001653 0.007373 -0.006575 -0.004851 -0.009697 0.010514 31O 2dz2 -0.030913 -0.025277 -0.079163 -0.098828 -0.078361 -0.011159 31O 2dxz -0.011793 -0.013147 -0.003620 -0.058600 -0.014962 -0.050436 31O 2dyz 0.005171 0.070231 -0.000789 -0.005114 -0.084060 0.093477 31O 2dx2y2 0.040916 0.006641 0.008225 0.135919 0.001712 0.156279 31O 2dxy 0.056320 0.120559 0.052677 -0.003018 0.030073 -0.035732 31O 1f0 -0.009703 -0.018296 0.009601 0.008811 -0.001019 0.011168 31O 1f+1 -0.006671 0.007821 0.007028 -0.007821 -0.009744 0.012936 31O 1f-1 -0.009599 -0.008887 -0.008032 -0.002908 -0.007473 0.003126 31O 1f+2 0.011352 0.015748 -0.020989 -0.003873 0.002778 -0.012989 31O 1f-2 0.020232 0.018344 0.006198 0.006603 0.022410 -0.021700 31O 1f+3 -0.001471 0.027906 0.002229 -0.022655 -0.017631 0.004587 31O 1f-3 0.005504 0.005901 0.012503 0.009598 0.012137 -0.011400 32O 1s -0.018785 0.004474 0.001165 -0.019564 0.000738 -0.015818 32O 2s -0.061383 0.014647 0.003503 -0.064286 0.002352 -0.052168 32O 3s 0.346555 -0.090503 -0.011856 0.392900 -0.012147 0.330590 32O 4s -0.560521 0.145959 0.004099 -0.642751 0.012431 -0.513229 32O 5s 2.181116 -0.346446 -0.174232 1.775599 -0.058227 1.032825 32O 1pz -0.027793 -0.002676 -0.010971 -0.055076 0.018333 -0.054339 32O 1px 0.059138 -0.053056 -0.008480 0.148800 0.001802 0.162316 32O 1py -0.120527 0.016805 -0.004799 -0.110610 0.002900 -0.049372 32O 2pz 0.166807 0.020246 0.105784 0.169763 -0.106934 0.145568 32O 2px -0.346545 0.140323 0.075740 -0.445527 -0.019666 -0.399646 32O 2py 0.448896 -0.063410 -0.016966 0.369532 -0.014679 0.187539 32O 3pz -0.098238 -0.127393 0.061725 -0.200699 -0.003888 -0.116860 32O 3px 0.484758 -0.160485 0.020985 0.460281 -0.011440 0.261150 32O 3py 0.286387 0.022909 -0.091618 0.046553 -0.007201 0.040590 32O 1dz2 -0.009514 -0.002354 -0.001914 -0.005392 0.002252 -0.001975 32O 1dxz -0.006229 0.002060 0.003051 -0.004797 -0.000707 -0.001828 32O 1dyz -0.003326 -0.005701 -0.004493 -0.002137 0.004738 -0.001075 32O 1dx2y2 0.010066 -0.000406 0.001070 0.002402 -0.000123 -0.002188 32O 1dxy 0.009637 -0.002489 -0.003629 0.004190 0.002375 0.001740 32O 2dz2 0.070574 -0.025503 0.007610 0.074138 -0.017883 0.057291 32O 2dxz 0.054596 -0.015870 -0.033348 0.034477 0.023593 0.027053 32O 2dyz 0.041524 -0.018276 0.041995 0.036390 -0.032060 0.032366 32O 2dx2y2 0.038215 -0.009335 -0.010057 0.009426 0.012571 -0.015979 32O 2dxy -0.080810 0.023497 0.023316 -0.105659 -0.003054 -0.083880 32O 1f0 0.008406 0.000227 -0.003586 -0.001143 0.001798 -0.002187 32O 1f+1 -0.005019 -0.000024 -0.000487 0.000043 0.001735 0.000807 32O 1f-1 0.009017 0.002301 -0.001430 -0.004726 0.000881 -0.006572 32O 1f+2 -0.001557 -0.003227 -0.000991 0.002244 0.000773 0.001144 32O 1f-2 0.003373 0.002328 -0.001148 0.001189 -0.002819 -0.000231 32O 1f+3 0.011034 0.000284 -0.000646 0.004274 0.000333 -0.001211 32O 1f-3 0.001831 -0.002231 -0.000579 0.003327 0.002175 0.004833 33O 1s 0.015308 0.020238 -0.005028 -0.008824 0.009076 0.016301 33O 2s 0.049460 0.070429 -0.019564 -0.026417 0.028505 0.056898 33O 3s -0.193725 -0.460559 0.192748 0.088820 -0.133276 -0.446327 33O 4s -0.800205 0.225042 -0.483978 0.298758 -0.044636 1.042579 33O 5s -3.247207 -2.441390 -0.020102 0.301125 -0.985298 -1.146014 33O 1pz 0.035865 0.109530 -0.158951 0.024366 -0.155070 -0.091815 33O 1px -0.240539 -0.330775 -0.081638 -0.151672 0.035003 -0.044594 33O 1py -0.127495 -0.161254 -0.083085 -0.094585 -0.054294 -0.077292 33O 2pz -0.669913 -0.479341 0.203702 0.193972 0.102694 0.232575 33O 2px 1.169898 1.063597 0.277122 0.064666 0.208707 0.069872 33O 2py 0.196580 0.342382 0.177397 0.265383 0.072537 0.176769 33O 3pz 0.021662 0.512405 -0.234478 0.147110 -0.275911 -0.161267 33O 3px 0.498199 0.031759 0.030086 -0.113141 0.260991 0.210587 33O 3py 0.285002 0.211557 -0.123375 0.136381 -0.053709 0.104128 33O 1dz2 0.001685 0.001737 0.008587 0.003763 -0.005339 0.001416 33O 1dxz 0.001946 0.008069 -0.001170 0.010372 -0.008666 -0.006782 33O 1dyz 0.003667 0.003219 0.004478 0.000014 -0.005848 -0.006329 33O 1dx2y2 -0.002008 -0.008945 -0.000708 -0.008110 0.009137 0.002930 33O 1dxy -0.000398 0.000899 -0.006206 0.000699 -0.001400 -0.005549 33O 2dz2 0.013568 0.090544 0.053912 0.028228 -0.000123 0.022518 33O 2dxz 0.114731 0.065398 0.043265 -0.009540 0.047262 0.021052 33O 2dyz 0.121801 0.132688 0.031108 0.106922 -0.087725 -0.013966 33O 2dx2y2 -0.108298 -0.123356 -0.089098 -0.014804 -0.052653 -0.054845 33O 2dxy -0.086603 -0.080858 0.006561 -0.089977 -0.002863 -0.094055 33O 1f0 0.012522 0.009118 0.011810 -0.001633 0.004875 0.003939 33O 1f+1 0.021907 -0.010270 0.014880 -0.033090 0.020288 -0.002133 33O 1f-1 -0.003414 -0.002467 -0.009703 -0.003759 0.006792 0.013450 33O 1f+2 -0.025733 -0.009570 -0.004247 0.017592 -0.018874 -0.005038 33O 1f-2 0.016799 0.010501 -0.011254 -0.002360 0.009008 0.003798 33O 1f+3 -0.001166 -0.008158 0.012064 0.001677 0.000355 0.006930 33O 1f-3 0.008591 -0.010485 -0.026009 -0.016358 0.008162 0.006504 34O 1s 0.019872 0.017218 0.004244 0.020799 0.008784 -0.008899 34O 2s 0.067683 0.060739 0.017605 0.068519 0.028010 -0.031449 34O 3s -0.488948 -0.425271 -0.211597 -0.419782 -0.136056 0.247277 34O 4s 0.746201 0.355022 0.759786 0.315207 -0.030354 -0.657477 34O 5s -0.899495 -2.127194 0.291053 -1.135463 -0.979766 0.787551 34O 1pz -0.068391 -0.199602 0.121409 0.117864 -0.030093 0.124301 34O 1px 0.071413 0.318292 -0.016966 -0.036893 -0.108161 0.035837 34O 1py -0.025004 0.099296 -0.202275 -0.093966 0.102618 -0.161615 34O 2pz 0.179507 0.481907 -0.302498 -0.258618 0.064208 -0.278780 34O 2px -0.223709 -0.972525 0.353197 -0.264116 -0.114887 -0.096804 34O 2py 0.041112 -0.201848 0.337409 0.255500 -0.153755 0.341811 34O 3pz 0.182980 0.243375 0.096428 0.246854 -0.005103 0.147627 34O 3px 0.124994 0.289139 0.117597 0.133162 -0.343285 0.509298 34O 3py -0.320480 -0.442315 -0.140184 -0.247420 0.117307 -0.272814 34O 1dz2 -0.001184 0.004736 0.002394 -0.008411 -0.003093 -0.002666 34O 1dxz -0.003177 0.004625 -0.006425 -0.002543 -0.005149 -0.000820 34O 1dyz 0.002556 -0.002562 0.000604 0.003237 0.005235 -0.006265 34O 1dx2y2 0.003017 -0.009895 0.002801 0.009010 0.012111 -0.007887 34O 1dxy -0.001041 -0.000971 0.007022 0.002905 0.004979 0.005609 34O 2dz2 -0.010277 0.016796 -0.055140 0.013029 0.049955 -0.044516 34O 2dxz 0.045577 0.181831 -0.068272 -0.090005 -0.017455 -0.103958 34O 2dyz 0.008558 -0.075541 0.042039 0.040309 0.074836 -0.054288 34O 2dx2y2 -0.008926 -0.092052 0.093383 0.007846 -0.044046 0.060264 34O 2dxy 0.000349 -0.078472 0.050339 0.083511 0.021037 0.088893 34O 1f0 -0.002701 -0.013141 0.010627 -0.000042 0.001063 -0.002022 34O 1f+1 -0.002307 -0.002402 0.012463 0.015434 0.014649 0.003345 34O 1f-1 0.004550 -0.002259 0.005500 -0.003610 -0.006628 0.001794 34O 1f+2 -0.000743 0.003194 -0.021385 0.001112 -0.013254 0.017165 34O 1f-2 0.000042 0.018972 -0.015839 -0.009298 -0.010419 0.014228 34O 1f+3 0.007233 0.011750 -0.012774 0.016063 0.014058 -0.005768 34O 1f-3 0.008301 0.022858 0.017425 -0.009814 -0.020400 0.012469 35O 1s 0.000628 -0.013871 -0.000481 0.038446 -0.008940 0.012328 35O 2s 0.004625 -0.046128 -0.003181 0.134209 -0.028605 0.046573 35O 3s -0.117721 0.230628 0.055513 -1.055743 0.138259 -0.476062 35O 4s 0.722247 0.476390 -0.119731 2.403932 0.051695 1.528834 35O 5s -0.182143 1.638748 -0.126206 -2.090263 1.052095 -0.362540 35O 1pz 0.108378 -0.012436 -0.121864 0.002412 0.074488 -0.017248 35O 1px -0.040395 -0.227137 0.000724 0.013252 0.065309 0.138271 35O 1py 0.108474 -0.047036 -0.126295 0.041439 0.105691 0.109967 35O 2pz -0.281576 0.039422 0.193352 0.037722 -0.114627 0.137178 35O 2px 0.476041 1.035695 -0.105868 0.179882 0.190783 0.174021 35O 2py -0.097207 0.327564 0.262022 0.011830 -0.073802 -0.014090 35O 3pz -0.160933 -0.414757 -0.162005 0.423805 0.049310 0.463365 35O 3px -0.231864 -0.274071 -0.079523 -0.327262 0.289130 0.273412 35O 3py -0.068485 -0.340794 -0.192461 0.259152 0.186480 0.544920 35O 1dz2 0.004093 -0.004752 -0.001666 -0.005552 0.008010 0.009070 35O 1dxz -0.002556 0.003827 0.007762 0.006427 0.003516 0.002916 35O 1dyz -0.000553 -0.001939 -0.000582 -0.009683 0.006118 -0.001953 35O 1dx2y2 0.001970 0.001905 0.000155 0.000230 -0.008930 -0.011602 35O 1dxy -0.002092 0.000454 0.002203 0.002247 -0.001576 -0.003540 35O 2dz2 -0.009047 -0.054746 0.005811 -0.019063 0.006462 0.012497 35O 2dxz -0.011525 0.038321 -0.022839 0.098781 0.007760 0.114750 35O 2dyz -0.002016 -0.054652 0.003942 -0.062336 0.065112 0.042302 35O 2dx2y2 0.083292 0.077996 -0.137526 -0.067024 0.069071 0.011405 35O 2dxy 0.004031 -0.018665 0.023537 -0.030954 0.036370 0.010026 35O 1f0 0.024064 0.017188 -0.000444 0.013566 -0.013791 -0.004999 35O 1f+1 -0.007712 -0.008766 0.016797 0.006955 -0.013662 -0.016360 35O 1f-1 -0.017777 -0.007676 0.004452 0.006097 -0.014987 -0.013115 35O 1f+2 -0.019017 -0.023212 0.006960 -0.020988 0.013823 0.006673 35O 1f-2 -0.013043 -0.000171 -0.020124 0.006502 0.003570 0.001399 35O 1f+3 -0.017933 -0.015061 0.001035 -0.006715 0.007107 0.006451 35O 1f-3 -0.015949 -0.016816 -0.007167 -0.010800 -0.018514 -0.030224 498 499 500 501 502 503 3.31308 3.31548 3.32144 3.32808 3.33764 3.35295 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000470 -0.001094 0.001226 -0.007344 0.007605 -0.000771 0Cu 2s 0.000148 -0.000143 0.000098 -0.001284 0.000317 -0.000922 0Cu 3s 0.006685 -0.015216 0.016914 -0.102553 0.104592 -0.011659 0Cu 4s -0.008002 0.017291 -0.020475 0.126948 -0.110508 0.056741 0Cu 5s 0.009002 -0.223626 -0.004685 0.028759 -0.436888 -1.717502 0Cu 6s 0.012040 0.144247 -0.090103 0.174444 -0.065336 0.111382 0Cu 1pz -0.007568 0.008882 -0.020840 0.004026 -0.009871 -0.012255 0Cu 1px -0.002256 -0.012697 -0.003618 -0.001593 0.016403 0.045912 0Cu 1py 0.002448 0.010439 -0.007554 -0.007196 0.007300 0.007455 0Cu 2pz 0.030091 -0.035730 0.083331 -0.015347 0.039568 0.049138 0Cu 2px 0.008932 0.050686 0.014646 0.006590 -0.063707 -0.184448 0Cu 2py -0.009772 -0.041794 0.028952 0.027919 -0.028814 -0.029563 0Cu 3pz -0.051528 0.068424 -0.145973 0.031781 -0.070742 -0.089459 0Cu 3px -0.013692 -0.095890 -0.022136 -0.022698 0.098396 0.338842 0Cu 3py 0.017505 0.074451 -0.050998 -0.040253 0.049455 0.050365 0Cu 1dz2 0.015476 -0.005096 -0.016901 -0.031531 -0.001136 -0.046552 0Cu 1dxz -0.025587 -0.000549 0.026180 -0.038721 0.017505 -0.093554 0Cu 1dyz 0.000691 -0.001516 0.024910 -0.019599 0.009981 -0.020726 0Cu 1dx2y2 -0.011286 -0.020263 -0.010538 0.061623 -0.004796 0.116580 0Cu 1dxy 0.000746 0.018418 0.000674 0.052166 -0.019244 0.040113 0Cu 2dz2 -0.017262 0.007053 0.033786 0.035528 0.004964 0.047023 0Cu 2dxz 0.031185 0.002705 -0.041720 0.039799 -0.022511 0.107506 0Cu 2dyz 0.000279 0.003383 -0.027657 0.025341 -0.012820 0.023155 0Cu 2dx2y2 0.013967 0.024733 0.008598 -0.065771 0.002058 -0.128690 0Cu 2dxy 0.001317 -0.020060 0.000436 -0.071784 0.024482 -0.041346 0Cu 3dz2 -0.029360 -0.005078 -0.031292 -0.026297 -0.005201 -0.013650 0Cu 3dxz 0.028409 -0.029853 0.059984 0.010358 0.032555 -0.046706 0Cu 3dyz -0.012449 0.002180 0.074034 0.009651 0.003292 -0.007058 0Cu 3dx2y2 0.006767 0.030749 0.036723 0.029398 -0.013120 0.051441 0Cu 3dxy -0.021875 -0.030998 -0.002922 0.081371 -0.018055 0.006830 0Cu 4pz 0.107096 -0.191810 -0.147713 -0.442109 -0.041115 0.044399 0Cu 4px 0.000577 0.284410 -0.212747 0.111520 0.179420 -0.227341 0Cu 4py -0.054172 -0.159268 0.519426 -0.214229 -0.009159 -0.023750 0Cu 4dz2 -0.145246 -0.146921 0.354670 -0.439113 -0.069134 -0.387106 0Cu 4dxz 0.397143 -0.361438 0.021050 -0.920188 -0.146174 -0.580465 0Cu 4dyz 0.125034 0.080595 0.570453 0.097604 0.124324 -0.090048 0Cu 4dx2y2 0.000314 0.439465 -0.289133 1.151994 0.213429 0.833550 0Cu 4dxy -0.069964 -0.290286 0.221871 0.281209 0.108839 0.145932 0Cu 1f0 -0.001171 0.000175 0.000604 -0.000432 0.000579 -0.005559 0Cu 1f+1 -0.002333 0.000474 0.000168 0.001203 -0.000802 0.004440 0Cu 1f-1 0.000391 0.001353 0.002555 0.001772 -0.000823 0.000050 0Cu 1f+2 0.001375 -0.001401 -0.002638 0.004491 0.001296 0.005133 0Cu 1f-2 0.000356 0.001176 -0.000795 0.003442 0.000096 0.001807 0Cu 1f+3 -0.001020 -0.001609 0.000132 0.001818 -0.001250 0.007734 0Cu 1f-3 0.000293 0.002496 0.000274 0.002513 -0.000017 0.004837 1Cu 1s -0.001316 -0.000036 -0.001692 0.008288 0.005885 0.000281 1Cu 2s -0.000180 0.000086 -0.000247 0.002036 0.000028 -0.001220 1Cu 3s -0.018283 -0.000365 -0.023526 0.116684 0.080594 0.002240 1Cu 4s 0.021987 -0.001651 0.029433 -0.151137 -0.080171 0.043172 1Cu 5s -0.004439 -0.213573 -0.010620 0.155432 -0.454682 -1.732964 1Cu 6s -0.016317 0.127418 0.091039 -0.205968 -0.038681 0.090210 1Cu 1pz 0.011970 -0.009056 -0.019042 0.004148 0.009004 0.012820 1Cu 1px 0.001712 0.012176 -0.003818 0.001387 -0.017541 -0.045790 1Cu 1py -0.002026 -0.009231 -0.007493 -0.006852 -0.007315 -0.007587 1Cu 2pz -0.047886 0.036460 0.076310 -0.015965 -0.036220 -0.051364 1Cu 2px -0.006638 -0.048718 0.015605 -0.005594 0.068393 0.184072 1Cu 2py 0.008414 0.037063 0.028890 0.026699 0.028974 0.029993 1Cu 3pz 0.084189 -0.069888 -0.134370 0.033609 0.064885 0.093945 1Cu 3px 0.008822 0.091703 -0.025635 0.001313 -0.106182 -0.339902 1Cu 3py -0.015583 -0.066379 -0.051811 -0.039310 -0.050828 -0.050742 1Cu 1dz2 0.005095 -0.001158 0.017059 0.039710 -0.003837 -0.045293 1Cu 1dxz -0.031166 0.007142 -0.034806 0.047066 0.008051 -0.089930 1Cu 1dyz 0.002819 0.000592 -0.025101 0.021534 0.003773 -0.018196 1Cu 1dx2y2 0.002919 -0.029758 0.012050 -0.071172 0.011668 0.103336 1Cu 1dxy 0.007146 0.013650 0.001916 -0.061364 -0.012048 0.035151 1Cu 2dz2 -0.003844 0.002655 -0.033773 -0.045869 0.006570 0.047660 1Cu 2dxz 0.035769 -0.006089 0.052637 -0.050744 -0.012193 0.106477 1Cu 2dyz -0.003249 0.000450 0.029237 -0.029104 -0.004275 0.019242 1Cu 2dx2y2 -0.002737 0.035565 -0.009900 0.077104 -0.016454 -0.116016 1Cu 2dxy -0.005968 -0.015174 -0.002564 0.083473 0.015917 -0.036767 1Cu 3dz2 -0.033001 -0.001672 0.024879 0.029731 -0.008192 -0.017683 1Cu 3dxz 0.032726 -0.026200 -0.060055 0.005119 0.027738 -0.056596 1Cu 3dyz 0.012106 0.005310 -0.080391 -0.004176 -0.006890 -0.003567 1Cu 3dx2y2 0.022367 0.025241 -0.033514 -0.039187 -0.006188 0.058158 1Cu 3dxy -0.015359 -0.032124 -0.003346 -0.086454 -0.010954 0.008281 1Cu 4pz -0.098997 0.202396 -0.176643 -0.452746 0.061920 -0.078762 1Cu 4px 0.044100 -0.255309 -0.184316 0.080787 -0.186943 0.237839 1Cu 4py -0.043768 0.128994 0.513739 -0.215583 0.049721 0.035724 1Cu 4dz2 -0.186453 -0.064036 -0.371698 0.457422 -0.182776 -0.357496 1Cu 4dxz 0.224456 -0.250013 0.029521 1.008306 -0.330161 -0.498678 1Cu 4dyz 0.242370 0.079619 -0.543364 -0.054989 0.094703 -0.092802 1Cu 4dx2y2 0.199154 0.270068 0.298702 -1.214033 0.502273 0.708522 1Cu 4dxy 0.047637 -0.332061 -0.230867 -0.267041 0.174396 0.114645 1Cu 1f0 0.001606 -0.000652 0.000829 -0.001037 -0.000214 0.005355 1Cu 1f+1 0.002097 -0.000422 0.000393 0.002079 0.000608 -0.004384 1Cu 1f-1 -0.000386 -0.001474 0.002261 0.002064 0.000923 -0.000275 1Cu 1f+2 -0.001599 0.001891 -0.003022 0.004478 -0.002070 -0.004698 1Cu 1f-2 -0.000438 -0.001188 -0.001001 0.003393 -0.000359 -0.001667 1Cu 1f+3 0.000531 0.002082 0.000185 0.002928 0.000701 -0.007421 1Cu 1f-3 -0.000691 -0.002121 -0.000106 0.003148 -0.000446 -0.004662 2C 1s 0.000189 -0.001379 0.006014 0.005228 -0.010319 -0.003464 2C 2s 0.000646 -0.004412 0.018495 0.016221 -0.032809 -0.008448 2C 3s -0.033602 0.117755 -0.281667 -0.114336 0.167749 -0.369541 2C 4s 0.214963 -0.484435 0.200523 -0.442027 0.683551 2.562614 2C 5s -0.018789 -0.036044 -0.209406 -0.081766 0.957602 -1.650643 2C 1pz -0.036967 0.045927 -0.119176 -0.063429 0.067514 -0.083648 2C 1px 0.087905 -0.028599 -0.065494 -0.005846 0.002959 -0.019610 2C 1py 0.016217 0.018650 -0.069187 -0.043689 0.069345 -0.058446 2C 2pz 0.331850 -0.475636 0.079598 -0.390878 0.420275 1.429029 2C 2px -0.560636 0.500278 0.255803 0.210132 0.002808 0.343232 2C 2py -0.027932 -0.168952 0.116621 -0.019717 -0.221667 1.132794 2C 3pz 0.092748 -0.078423 -0.055394 0.012359 0.324550 -0.242919 2C 3px -0.195087 0.111520 0.025104 -0.081454 -0.012152 -0.047570 2C 3py -0.062978 -0.016669 0.012757 -0.169918 0.285881 -0.042783 2C 1dz2 0.003061 0.056735 -0.089511 -0.079083 0.067986 -0.078293 2C 1dxz -0.019741 -0.012052 -0.044039 -0.052658 0.057361 -0.036413 2C 1dyz 0.031410 -0.016476 -0.098731 0.033985 -0.087198 -0.077102 2C 1dx2y2 0.042493 0.003639 -0.054831 -0.061061 0.119264 -0.003255 2C 1dxy -0.093814 0.025727 -0.015971 -0.063785 0.039331 -0.024901 2C 2dz2 0.257267 -0.256637 -0.060940 -0.151712 0.214355 0.457626 2C 2dxz -0.288576 0.198096 0.003839 -0.014887 0.026347 0.291922 2C 2dyz -0.060048 -0.067934 0.291142 -0.033568 0.053152 0.694070 2C 2dx2y2 -0.182596 0.160445 0.165731 0.149167 -0.053998 -0.241692 2C 2dxy 0.037441 0.012779 0.139622 0.056358 0.042979 0.097074 2C 1f0 0.045844 -0.105915 0.045165 0.015393 -0.074832 0.071919 2C 1f+1 0.005297 -0.023718 0.059814 0.033918 -0.059460 0.123456 2C 1f-1 -0.054253 0.102778 -0.011684 -0.062231 0.087620 0.196740 2C 1f+2 -0.175958 0.216096 0.046519 0.039854 -0.187050 -0.067465 2C 1f-2 0.025121 -0.078781 -0.012089 -0.014820 0.063954 0.001904 2C 1f+3 -0.141777 0.132741 0.004329 -0.123655 0.042767 0.090167 2C 1f-3 -0.194494 0.242052 -0.039552 -0.125688 -0.032230 0.002322 3C 1s 0.000965 0.000093 0.004231 -0.004818 -0.010347 -0.004128 3C 2s 0.003241 0.000168 0.013106 -0.014893 -0.032768 -0.010752 3C 3s -0.014235 0.053041 -0.132728 0.252587 0.135979 -0.342499 3C 4s -0.016081 -0.298727 -0.534080 -0.451210 0.805448 2.500026 3C 5s -0.172255 0.137881 -0.060111 0.137253 1.355672 -1.578003 3C 1pz -0.018970 -0.026864 -0.057976 0.034756 0.059424 -0.040474 3C 1px 0.014228 0.090265 0.011987 0.053717 0.027532 -0.041322 3C 1py 0.001717 0.001426 0.091198 -0.102988 -0.051681 0.076419 3C 2pz 0.305398 0.123240 -0.073130 -0.307202 -0.198348 0.905680 3C 2px -0.382874 -0.613468 -0.601328 0.059254 0.037867 0.587205 3C 2py -0.035608 0.090206 0.361227 0.338544 -0.398004 -1.404445 3C 3pz 0.011537 0.097578 -0.206247 0.039912 0.326997 -0.040550 3C 3px -0.136764 -0.230707 -0.124437 -0.139679 0.193330 -0.028522 3C 3py 0.040865 -0.010337 -0.052584 -0.024346 -0.401340 0.223218 3C 1dz2 0.006466 0.062914 0.176161 -0.014869 -0.114788 0.026129 3C 1dxz -0.002904 -0.073025 0.061843 -0.048209 -0.089775 -0.000949 3C 1dyz 0.004062 -0.024833 0.014775 -0.086960 0.069647 0.084708 3C 1dx2y2 0.003283 -0.044162 0.090101 -0.060127 -0.046507 0.077880 3C 1dxy -0.051142 -0.012114 -0.013603 -0.029576 0.054253 0.036947 3C 2dz2 0.041292 -0.031298 -0.163829 0.069304 -0.057577 -0.110548 3C 2dxz 0.076194 0.067076 -0.146810 -0.016808 -0.017841 0.239379 3C 2dyz -0.087425 -0.043068 -0.076712 0.309859 -0.066198 -0.570268 3C 2dx2y2 -0.068578 -0.059176 0.166934 -0.017885 -0.159291 -0.492532 3C 2dxy 0.232796 0.417482 0.330203 0.077761 -0.117188 -0.404031 3C 1f0 0.198045 0.210451 -0.011907 0.097816 -0.040026 -0.139031 3C 1f+1 -0.098914 -0.113136 -0.016665 -0.037952 -0.012276 -0.052007 3C 1f-1 0.144743 0.082444 0.088474 -0.038885 -0.135066 -0.015315 3C 1f+2 -0.125149 -0.150164 0.024756 -0.081824 -0.100390 -0.069577 3C 1f-2 -0.219353 -0.151980 0.065844 -0.001391 -0.119412 -0.135401 3C 1f+3 -0.161535 -0.138339 -0.081167 -0.008832 0.028903 0.109129 3C 1f-3 0.010952 0.017666 0.002361 0.063663 0.062897 -0.123938 4C 1s -0.000063 0.000393 -0.003737 -0.000686 0.000423 0.002498 4C 2s -0.000488 0.001522 -0.011841 -0.002948 0.004309 0.006019 4C 3s 0.026581 -0.074568 0.344755 0.254945 -0.224880 0.151684 4C 4s -0.199240 0.344933 -1.008574 -0.753582 0.800249 -1.539830 4C 5s -0.039776 0.002067 1.144500 0.369574 -0.764261 1.094988 4C 1pz 0.028791 -0.021252 0.030231 0.009349 0.054758 -0.107789 4C 1px -0.112606 0.136402 0.014617 -0.034093 0.005798 -0.000463 4C 1py -0.028058 0.036549 0.029269 0.033442 -0.058805 -0.047527 4C 2pz 0.143942 -0.266361 0.103628 -0.482485 0.250338 1.877804 4C 2px -0.033945 -0.370416 0.311537 0.311257 0.066889 0.347337 4C 2py 0.090119 -0.342711 0.189227 -0.243676 0.417650 1.222569 4C 3pz -0.154942 0.182828 0.107460 -0.287431 0.893126 -0.963200 4C 3px 0.467623 -0.678483 -0.180786 0.402621 0.375168 -0.305841 4C 3py 0.135828 -0.153023 -0.029082 0.229819 0.381250 -0.730907 4C 1dz2 -0.084468 0.098310 0.128696 0.087653 -0.144148 0.141846 4C 1dxz 0.159317 -0.225548 -0.012190 -0.073160 0.016309 0.034319 4C 1dyz -0.015141 -0.037854 -0.090118 -0.101403 0.152520 0.109512 4C 1dx2y2 -0.038779 -0.069866 0.071537 0.133835 -0.219096 -0.054319 4C 1dxy 0.191027 -0.088293 0.001418 0.082101 -0.044961 -0.002546 4C 2dz2 0.355042 -0.142651 0.183851 0.233595 -0.294236 -0.741105 4C 2dxz -0.765343 0.492456 0.693609 0.686999 -0.386038 -0.331847 4C 2dyz -0.021443 0.011741 0.399942 0.344697 -0.498037 -0.721735 4C 2dx2y2 0.063491 -0.028733 -0.719270 -0.831209 0.901229 0.425740 4C 2dxy -0.644087 0.511448 0.069586 0.110481 0.060816 0.074793 4C 1f0 -0.003998 0.071352 0.073614 0.156813 -0.184159 0.041333 4C 1f+1 0.003479 -0.135830 0.070290 0.052925 -0.059511 -0.020865 4C 1f-1 -0.052819 0.002743 0.033955 -0.095021 0.112197 0.088251 4C 1f+2 -0.047364 0.002716 -0.067048 -0.104319 -0.043576 0.004943 4C 1f-2 0.079439 -0.023724 -0.002271 0.032212 0.027075 0.000041 4C 1f+3 0.034367 0.061353 0.022743 0.013933 0.000613 0.060337 4C 1f-3 -0.042536 0.131734 -0.003265 0.039396 -0.036630 -0.089115 5C 1s 0.000600 -0.000747 0.000426 0.002860 -0.000320 0.002965 5C 2s 0.001465 -0.002218 0.000365 0.009282 0.002150 0.007606 5C 3s -0.021500 -0.035081 0.335391 -0.284097 -0.212061 0.122427 5C 4s 0.042613 0.235664 -0.896505 1.020487 0.821773 -1.426803 5C 5s -0.000656 0.148791 0.460631 -0.747987 -0.406466 1.044936 5C 1pz 0.053132 0.054711 0.052144 -0.000669 -0.051134 -0.043889 5C 1px -0.127543 -0.113350 -0.000157 -0.026346 -0.023956 -0.042943 5C 1py 0.000071 -0.036269 -0.023967 0.015695 -0.052233 0.085255 5C 2pz -0.208500 -0.166563 -0.260061 -0.266727 0.386965 1.046238 5C 2px 0.480376 -0.040404 -0.603722 -0.012611 0.233849 0.787890 5C 2py -0.017116 0.184113 0.499810 0.370937 -0.299999 -1.759429 5C 3pz -0.340131 -0.149104 0.215379 -0.203347 0.608101 -0.610983 5C 3px 0.546367 0.662645 0.189566 0.527545 0.534716 -0.324406 5C 3py 0.365022 0.002655 0.273505 0.120516 -1.461879 0.929420 5C 1dz2 -0.074894 -0.096847 -0.178951 0.071873 0.207898 -0.002167 5C 1dxz -0.024047 0.158741 -0.145604 0.097044 0.183540 0.055388 5C 1dyz 0.094822 0.109000 0.089340 -0.048573 -0.092964 -0.093921 5C 1dx2y2 0.069131 0.120396 0.096954 0.075123 0.027368 -0.117542 5C 1dxy -0.199148 -0.124674 -0.061862 0.051069 -0.046281 -0.095264 5C 2dz2 0.232100 0.250050 0.750900 -0.402338 -0.478777 0.034155 5C 2dxz -0.242947 -0.438670 0.436294 -0.164717 -0.561311 -0.416980 5C 2dyz -0.152673 -0.409423 -0.479538 0.137950 0.287306 0.583505 5C 2dx2y2 -0.126250 -0.467666 -1.380636 0.351735 0.605458 0.793017 5C 2dxy 0.198048 0.606154 -0.129460 0.214096 0.472052 0.441261 5C 1f0 0.137813 0.012950 0.090016 -0.025807 -0.101658 -0.076263 5C 1f+1 -0.124095 -0.006570 0.067161 0.084978 0.009315 -0.108281 5C 1f-1 0.065106 0.089762 0.005109 0.046261 -0.103286 -0.024614 5C 1f+2 -0.020091 0.023414 0.035946 0.009495 -0.070333 -0.042208 5C 1f-2 -0.033784 -0.079215 -0.031073 -0.035011 -0.072963 -0.009112 5C 1f+3 0.084101 -0.044256 0.193521 -0.160463 -0.060989 0.036022 5C 1f-3 0.083843 0.045509 -0.126470 0.025255 0.114785 0.003251 6C 1s 0.000852 -0.000841 -0.000103 -0.002681 -0.000103 0.002692 6C 2s 0.002120 -0.002490 0.000354 -0.008211 0.002905 0.006641 6C 3s 0.025209 -0.036118 -0.320811 0.222821 -0.246272 0.135736 6C 4s -0.030197 0.248822 0.823881 -0.686572 0.941415 -1.484439 6C 5s 0.145143 0.153095 -0.401853 0.558614 -0.461115 1.072267 6C 1pz -0.065565 -0.052195 0.039771 -0.001198 0.051300 0.043200 6C 1px 0.138140 0.107453 0.020885 -0.022825 0.030733 0.041840 6C 1py 0.009577 0.036216 -0.028731 0.030720 0.051206 -0.089720 6C 2pz 0.276777 0.161876 -0.221158 -0.152836 -0.384933 -1.062225 6C 2px -0.398742 0.084398 -0.659556 0.031968 -0.289616 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0.206946 -0.990186 0.252394 0.847030 32O 5s -0.097264 -0.469963 -0.330970 2.179863 -0.710061 -1.083239 32O 1pz 0.016322 0.001921 -0.002134 -0.084003 0.036491 0.087335 32O 1px -0.023092 -0.001555 -0.043854 0.193476 -0.081439 -0.247062 32O 1py 0.000688 0.006663 0.028336 -0.083198 0.041546 0.028559 32O 2pz 0.005166 -0.042061 0.014815 0.236303 -0.088117 -0.202197 32O 2px 0.067633 0.063593 0.104903 -0.554262 0.234782 0.558400 32O 2py -0.011513 -0.070277 -0.062046 0.340633 -0.152276 -0.148487 32O 3pz 0.183196 -0.020883 -0.055308 -0.169439 0.119304 0.070628 32O 3px 0.031146 -0.083234 -0.153516 0.551646 -0.194817 -0.288006 32O 3py -0.021548 -0.205296 -0.017317 0.189896 -0.042483 -0.104625 32O 1dz2 -0.002054 0.002655 0.000145 -0.004960 0.002409 -0.000121 32O 1dxz 0.003432 0.000744 -0.001636 -0.001692 0.003478 -0.003745 32O 1dyz 0.001722 0.002105 -0.003488 -0.001125 0.001480 -0.000446 32O 1dx2y2 0.002031 -0.002098 -0.001218 0.004382 -0.002181 0.004267 32O 1dxy 0.000330 -0.005212 -0.004101 0.001256 -0.002032 -0.000652 32O 2dz2 0.003735 -0.023580 -0.009254 0.075269 -0.032222 -0.058519 32O 2dxz -0.009739 -0.016155 -0.006685 0.064965 -0.022398 -0.054153 32O 2dyz 0.035875 -0.011695 -0.013225 0.037952 -0.005212 -0.033398 32O 2dx2y2 0.000045 -0.003953 -0.004231 0.014212 -0.004650 0.029950 32O 2dxy 0.024571 0.010175 -0.011826 -0.110173 0.050031 0.076027 32O 1f0 -0.000770 -0.002136 -0.000093 0.004887 0.000689 -0.002988 32O 1f+1 0.000242 0.001600 0.000042 -0.001096 -0.001278 0.000331 32O 1f-1 0.000904 -0.003965 0.000568 0.003786 0.001827 -0.000199 32O 1f+2 -0.001093 -0.000014 -0.000848 -0.002257 -0.001816 0.003020 32O 1f-2 -0.000420 -0.002206 0.000438 0.001388 -0.001721 -0.001233 32O 1f+3 0.001157 -0.004299 0.000476 0.005198 -0.002419 0.001998 32O 1f-3 -0.000641 -0.000853 -0.003082 -0.002882 -0.001407 -0.001609 33O 1s -0.018474 0.019590 -0.001842 -0.029489 -0.009035 -0.020877 33O 2s -0.063368 0.066714 -0.010160 -0.104260 -0.031536 -0.072874 33O 3s 0.476328 -0.489004 0.178023 0.888161 0.271701 0.582755 33O 4s -1.104741 1.042250 -1.013749 -2.365341 -0.814465 -1.328052 33O 5s 0.801100 -0.882147 0.018068 0.909883 -0.028299 0.870774 33O 1pz 0.029282 -0.088046 0.142802 0.011953 0.183090 -0.147898 33O 1px -0.176763 0.126965 0.142308 0.133726 0.124193 0.029320 33O 1py -0.060438 0.098290 0.126242 -0.038599 0.083944 -0.100132 33O 2pz -0.050112 0.188054 -0.563041 -0.391197 -0.551708 0.141598 33O 2px 0.430295 -0.260762 0.025267 0.091977 -0.137639 0.048756 33O 2py 0.149603 -0.272580 -0.340266 0.041205 -0.214725 0.173101 33O 3pz 0.280035 -0.453797 0.316683 -0.483930 0.138587 -0.819148 33O 3px -0.341824 0.347682 -0.135354 0.116982 0.181006 0.191314 33O 3py 0.076721 -0.094384 0.161739 -0.352271 0.064591 -0.445472 33O 1dz2 0.006480 -0.005154 -0.000946 -0.004921 -0.004319 -0.003461 33O 1dxz 0.016978 -0.009474 0.001842 -0.000218 0.002288 -0.002704 33O 1dyz 0.011059 -0.006552 0.002096 -0.000818 -0.003806 -0.001963 33O 1dx2y2 -0.007370 0.014448 0.012624 0.001562 -0.000880 0.004046 33O 1dxy -0.001443 -0.005965 0.004772 0.011088 0.008382 0.002539 33O 2dz2 0.086392 0.047487 -0.146335 -0.162091 -0.176215 0.004177 33O 2dxz -0.017286 0.009919 0.036950 0.063550 0.025822 0.019476 33O 2dyz 0.110127 -0.153570 -0.042481 0.045670 -0.022753 0.050091 33O 2dx2y2 -0.019619 -0.036791 0.149998 0.091140 0.114418 -0.022903 33O 2dxy 0.017106 0.076529 0.122077 0.009530 0.015364 -0.020232 33O 1f0 -0.000514 -0.003923 0.008753 0.007609 0.001682 -0.005162 33O 1f+1 -0.008710 0.028758 -0.014137 -0.011356 -0.013543 0.024858 33O 1f-1 -0.011333 0.014709 -0.013267 -0.007590 -0.003488 -0.000915 33O 1f+2 0.009493 -0.004406 -0.016899 -0.020160 -0.004332 -0.001734 33O 1f-2 -0.013416 -0.000598 0.002301 0.022723 0.017294 0.014092 33O 1f+3 -0.005693 0.004775 -0.023132 -0.022709 -0.019063 0.012828 33O 1f-3 -0.027833 0.009940 -0.009073 0.013434 0.022431 0.007947 34O 1s 0.023589 0.019013 -0.019242 0.018869 -0.001045 -0.021920 34O 2s 0.080139 0.065623 -0.070173 0.067851 -0.003927 -0.076955 34O 3s -0.587658 -0.501456 0.669259 -0.570837 0.074117 0.621876 34O 4s 1.249518 1.216215 -2.158544 1.423911 -0.471555 -1.455825 34O 5s -1.152370 -0.902742 0.397266 -1.306571 -0.820009 0.921822 34O 1pz 0.070554 0.080615 0.020464 -0.052274 0.088399 -0.071359 34O 1px -0.124003 -0.144133 -0.068031 0.189134 -0.028961 -0.078126 34O 1py 0.098455 -0.034575 -0.080698 0.103460 -0.198259 0.138722 34O 2pz -0.202176 -0.202091 -0.034379 0.099380 -0.214200 0.121860 34O 2px 0.242333 0.382804 -0.478449 -0.166083 -0.200980 -0.037587 34O 2py -0.208362 0.108328 0.345214 -0.293473 0.522315 -0.212839 34O 3pz 0.031901 -0.036715 -0.318847 0.142061 0.064386 -0.356928 34O 3px -0.561246 -0.425232 -0.157229 0.206803 -0.448958 -0.513274 34O 3py 0.273777 0.102187 0.217122 -0.347331 -0.115817 0.600855 34O 1dz2 -0.012638 0.000164 0.001324 0.004461 0.004525 -0.003633 34O 1dxz 0.000573 -0.007155 -0.007362 0.008708 -0.009551 -0.000480 34O 1dyz 0.009954 0.008534 -0.009578 0.000110 0.002644 -0.003216 34O 1dx2y2 0.015098 0.016803 0.004862 -0.005763 0.002921 0.003110 34O 1dxy 0.003312 -0.000725 0.003450 -0.003487 0.007677 0.001992 34O 2dz2 0.048523 0.050425 0.014261 0.024065 0.021013 0.003407 34O 2dxz -0.095022 -0.032449 -0.064804 0.022692 -0.037210 -0.007190 34O 2dyz 0.101150 0.090689 -0.072802 0.034298 0.013711 -0.037484 34O 2dx2y2 -0.086611 0.013783 0.029712 -0.083642 0.052400 -0.044569 34O 2dxy -0.070976 0.064423 0.144573 -0.214141 0.168963 -0.061626 34O 1f0 -0.007283 0.012874 0.004333 -0.002183 0.017279 0.000345 34O 1f+1 -0.004731 0.005598 0.029912 -0.017568 0.027314 -0.002801 34O 1f-1 -0.001455 -0.005988 -0.004837 0.005027 0.002556 -0.003963 34O 1f+2 -0.000334 -0.020689 -0.005617 0.001953 -0.020412 -0.006842 34O 1f-2 -0.017583 -0.017490 0.010881 -0.009813 -0.000342 0.001225 34O 1f+3 -0.000467 0.006767 0.019510 -0.018077 0.009061 -0.006620 34O 1f-3 -0.034134 -0.014347 -0.002472 -0.020318 0.006402 -0.032346 35O 1s 0.018694 -0.022119 -0.014508 0.001313 0.001642 -0.026738 35O 2s 0.064569 -0.075022 -0.054022 0.003546 0.004915 -0.093185 35O 3s -0.485911 0.539326 0.470535 0.008032 0.006183 0.737041 35O 4s 1.123087 -1.089870 -1.169833 -0.202286 -0.327903 -1.660069 35O 5s -0.978898 1.267354 1.454756 -0.270896 -0.708047 1.343235 35O 1pz 0.023359 0.048530 0.222701 0.163579 0.158271 -0.094475 35O 1px -0.100528 0.127699 -0.307812 -0.107565 -0.063808 -0.014962 35O 1py -0.071482 0.028952 0.062322 0.148554 0.113793 -0.111272 35O 2pz -0.110982 -0.060625 -0.515727 -0.390837 -0.389195 0.129327 35O 2px 0.244975 -0.231855 0.517724 0.150804 -0.060134 -0.113832 35O 2py 0.161000 0.002348 -0.256001 -0.429707 -0.391279 0.148189 35O 3pz -0.106056 0.257305 -0.203496 0.133796 0.155364 -0.535614 35O 3px -0.312124 0.523159 -0.100655 -0.125843 -0.214130 -0.198880 35O 3py -0.307162 0.289702 -0.053639 -0.025596 -0.123775 -0.457354 35O 1dz2 -0.016412 0.007177 -0.001155 -0.000856 -0.006124 0.001628 35O 1dxz 0.002250 -0.000216 -0.009104 -0.006943 -0.010591 -0.001731 35O 1dyz -0.004701 0.010143 -0.004216 0.000553 -0.003291 0.000871 35O 1dx2y2 0.011461 -0.011177 0.015624 0.002669 0.004640 0.003748 35O 1dxy 0.000988 -0.011454 0.006660 -0.000675 -0.005579 0.001448 35O 2dz2 -0.036333 -0.008915 -0.041023 -0.024483 -0.025817 0.021239 35O 2dxz -0.020596 -0.049201 -0.221000 -0.045366 -0.084737 -0.008799 35O 2dyz -0.083837 0.043390 -0.112958 -0.032512 -0.050366 0.045132 35O 2dx2y2 -0.065941 0.013182 0.198721 0.165408 0.095915 -0.029764 35O 2dxy -0.003403 0.083053 -0.052554 -0.113098 -0.095600 0.039490 35O 1f0 0.011865 -0.028927 -0.005281 0.014383 0.005692 0.014488 35O 1f+1 0.007177 -0.013293 0.005762 0.002676 -0.003103 0.000153 35O 1f-1 0.013543 -0.006900 -0.001802 -0.008537 -0.002602 0.004698 35O 1f+2 -0.024553 0.022301 0.003079 -0.010133 -0.002555 -0.008239 35O 1f-2 0.000311 0.009992 0.002947 -0.000560 0.006825 -0.015679 35O 1f+3 -0.024203 0.002290 0.005652 -0.001569 -0.009748 -0.010924 35O 1f-3 0.009962 0.000995 0.019113 0.014950 0.023360 -0.000022 504 505 506 507 508 509 3.36168 3.36735 3.37545 3.37828 3.39824 3.40619 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.002978 -0.007436 -0.002978 0.003686 0.000787 0.001822 0Cu 2s -0.001475 -0.004100 -0.000967 0.000764 0.001147 0.000782 0Cu 3s -0.043207 -0.108550 -0.042414 0.051646 0.012738 0.026204 0Cu 4s 0.060626 0.160440 0.050370 -0.066710 -0.021031 -0.038702 0Cu 5s -0.166659 -0.377710 0.116053 0.158962 0.102357 0.078166 0Cu 6s -0.040946 0.012422 -0.083552 -0.030950 0.218543 -0.120131 0Cu 1pz 0.002105 -0.006465 0.010395 0.007983 -0.002917 0.000930 0Cu 1px 0.004610 0.015622 -0.003587 0.003712 -0.008762 0.005903 0Cu 1py 0.000121 0.000103 0.006870 -0.007528 0.003190 -0.008736 0Cu 2pz -0.008979 0.026028 -0.041075 -0.034065 0.010580 -0.007115 0Cu 2px -0.019023 -0.063530 0.014412 -0.014471 0.034732 -0.024505 0Cu 2py -0.000596 -0.000135 -0.029480 0.030005 -0.009778 0.034183 0Cu 3pz 0.017860 -0.047918 0.072191 0.076471 -0.013564 0.026546 0Cu 3px 0.036715 0.119484 -0.024672 0.022243 -0.067737 0.052997 0Cu 3py 0.003163 0.001354 0.065822 -0.055464 0.006809 -0.061687 0Cu 1dz2 -0.062052 0.002294 0.027374 0.048066 0.000082 0.048795 0Cu 1dxz -0.043452 -0.033195 -0.021572 -0.041692 -0.006795 -0.007567 0Cu 1dyz 0.008040 -0.018437 0.011435 -0.022131 -0.010366 0.005380 0Cu 1dx2y2 -0.023474 0.055699 0.020638 -0.050797 -0.007805 -0.002122 0Cu 1dxy -0.005801 0.028799 -0.079417 0.011696 0.026157 -0.009645 0Cu 2dz2 0.078067 -0.003448 -0.038762 -0.067921 -0.000621 -0.060750 0Cu 2dxz 0.061006 0.041432 0.029217 0.065446 0.006407 0.009423 0Cu 2dyz -0.031340 0.032722 -0.025739 0.022873 0.013309 0.009078 0Cu 2dx2y2 0.034198 -0.071142 -0.032735 0.063145 0.012565 0.002127 0Cu 2dxy 0.000637 -0.037651 0.108685 -0.019101 -0.033385 0.018116 0Cu 3dz2 -0.015862 -0.034272 0.018208 0.078824 0.013880 -0.011852 0Cu 3dxz -0.048044 -0.059373 -0.006429 -0.052004 -0.023086 0.024353 0Cu 3dyz 0.076393 -0.051954 0.074057 0.076974 0.000547 -0.116369 0Cu 3dx2y2 0.005438 0.081715 0.047936 -0.025962 -0.008152 -0.029757 0Cu 3dxy 0.025588 0.044370 -0.044080 0.016791 0.001642 -0.092190 0Cu 4pz 0.170181 0.095357 -0.098924 -0.002889 0.230524 0.690971 0Cu 4px 0.033315 -0.120695 -0.089518 0.094072 0.390445 0.022467 0Cu 4py -0.068137 -0.252648 0.089497 0.118434 -0.732286 0.417571 0Cu 4dz2 -0.401033 -0.442798 0.069555 -0.004418 -0.162050 0.027097 0Cu 4dxz -0.182908 -0.719507 0.037413 0.114301 -0.047829 0.484421 0Cu 4dyz -0.154693 -0.048133 0.070555 -0.056503 0.035571 -0.491549 0Cu 4dx2y2 0.077930 1.233524 -0.115181 -0.053579 0.217311 -0.422389 0Cu 4dxy -0.059222 0.349124 0.047357 -0.034785 -0.032285 -0.146315 0Cu 1f0 -0.000097 -0.000437 0.002309 0.000229 -0.000692 0.001787 0Cu 1f+1 0.000721 0.000654 0.000913 0.002079 0.001881 -0.001574 0Cu 1f-1 0.001876 0.001176 0.001888 0.002541 0.003730 0.001337 0Cu 1f+2 0.001472 -0.000244 0.000180 -0.005861 -0.001844 -0.000794 0Cu 1f-2 0.001270 0.000624 0.004367 -0.000019 0.001593 0.002649 0Cu 1f+3 -0.000941 0.001392 -0.003004 0.001306 0.001907 -0.003249 0Cu 1f-3 0.000863 0.000963 0.001798 -0.002033 0.001903 -0.000378 1Cu 1s 0.002659 0.008894 -0.002745 0.002718 -0.001632 -0.001351 1Cu 2s 0.001494 0.004734 -0.000746 0.000395 -0.001353 -0.000867 1Cu 3s 0.038913 0.129568 -0.038853 0.037787 -0.024637 -0.019927 1Cu 4s -0.053515 -0.186344 0.044595 -0.047894 0.035847 0.031184 1Cu 5s 0.052845 0.284948 0.137590 0.127816 -0.104200 -0.030919 1Cu 6s 0.049346 -0.014836 -0.049272 -0.043662 -0.217944 0.089316 1Cu 1pz 0.002352 -0.005804 -0.010762 -0.007163 -0.003212 -0.002181 1Cu 1px 0.001875 0.011513 0.005613 -0.005597 -0.007377 0.003255 1Cu 1py -0.000435 -0.000119 -0.006890 0.008128 0.001882 -0.007444 1Cu 2pz -0.009961 0.023671 0.042617 0.030931 0.011605 0.005949 1Cu 2px -0.007935 -0.047299 -0.022641 0.022211 0.029330 -0.013938 1Cu 2py 0.001691 0.000646 0.029429 -0.032333 -0.004421 0.029158 1Cu 3pz 0.019591 -0.045946 -0.076221 -0.071773 -0.014164 -0.002739 1Cu 3px 0.015468 0.092274 0.041566 -0.037802 -0.059182 0.033532 1Cu 3py -0.001283 0.000806 -0.066278 0.059636 -0.003686 -0.053390 1Cu 1dz2 0.059666 -0.002377 0.022802 0.048199 -0.000843 -0.038244 1Cu 1dxz 0.036638 0.026871 -0.024734 -0.046246 0.005493 0.012344 1Cu 1dyz -0.011392 0.018356 0.010872 -0.024539 0.014503 -0.019111 1Cu 1dx2y2 0.033741 -0.057533 0.016480 -0.044858 0.014211 0.002694 1Cu 1dxy 0.006861 -0.025384 -0.077109 0.012760 -0.037504 0.009889 1Cu 2dz2 -0.077924 0.003440 -0.032972 -0.068867 0.001111 0.050347 1Cu 2dxz -0.053365 -0.033838 0.033533 0.071316 -0.005317 -0.016086 1Cu 2dyz 0.031953 -0.030857 -0.025873 0.026917 -0.020959 0.019840 1Cu 2dx2y2 -0.046364 0.075652 -0.026565 0.056436 -0.021349 -0.003417 1Cu 2dxy -0.002260 0.034501 0.105938 -0.020510 0.049355 -0.015078 1Cu 3dz2 0.022718 0.035204 0.019570 0.075706 -0.010717 -0.040614 1Cu 3dxz 0.042920 0.058436 -0.009123 -0.053912 0.023182 -0.014653 1Cu 3dyz -0.060486 0.044105 0.077599 0.072255 0.020548 -0.044797 1Cu 3dx2y2 0.002648 -0.089474 0.041741 -0.019674 0.017966 0.008742 1Cu 3dxy -0.020374 -0.048417 -0.039399 0.018930 -0.001758 0.028135 1Cu 4pz 0.169026 0.104817 0.138772 -0.016853 0.224999 0.750393 1Cu 4px 0.057442 -0.147579 0.032788 -0.060214 0.404283 0.049767 1Cu 4py -0.065524 -0.253643 0.005389 -0.152403 -0.731630 0.405796 1Cu 4dz2 0.378661 0.395032 0.046571 -0.037493 0.187728 -0.188884 1Cu 4dxz 0.143459 0.683905 0.020354 0.043800 0.044831 -0.420351 1Cu 4dyz 0.147833 0.009405 0.085689 -0.080249 0.022119 0.065416 1Cu 4dx2y2 -0.032515 -1.160014 -0.115693 0.048616 -0.224954 0.340586 1Cu 4dxy 0.062218 -0.350906 0.012038 0.008519 0.061280 -0.031163 1Cu 1f0 0.000420 -0.000209 -0.002217 -0.000203 -0.000635 0.001579 1Cu 1f+1 0.000138 0.000572 -0.001281 -0.002047 0.001811 -0.001118 1Cu 1f-1 0.001857 0.000916 -0.002590 -0.002617 0.004096 -0.000568 1Cu 1f+2 0.001345 -0.000006 -0.000090 0.005791 -0.002201 0.000458 1Cu 1f-2 0.000759 0.001038 -0.004427 -0.000165 0.001302 0.003649 1Cu 1f+3 -0.001584 0.000928 0.002548 -0.001298 0.002060 -0.003738 1Cu 1f-3 0.000598 0.001009 -0.002040 0.002107 0.001749 -0.000858 2C 1s 0.000749 -0.001594 0.002799 -0.000894 -0.005705 0.002340 2C 2s 0.003236 -0.005121 0.008806 -0.003443 -0.018633 0.010444 2C 3s -0.116623 -0.016779 -0.065962 0.051846 0.001501 -0.256492 2C 4s 0.584557 0.096517 -0.115219 -0.114626 0.091828 1.471072 2C 5s -0.053822 0.545878 -0.165727 1.154809 1.499188 -1.297357 2C 1pz -0.044869 0.014526 0.025563 -0.007057 -0.066091 -0.023865 2C 1px 0.053050 -0.106392 -0.151712 0.062015 -0.005680 0.000991 2C 1py -0.013015 -0.021798 -0.058401 0.020515 0.036883 -0.049577 2C 2pz 0.281282 0.020724 -0.096375 -0.157110 -0.041313 0.844826 2C 2px -0.003950 0.072318 0.088278 0.017609 0.215378 -0.183716 2C 2py 0.453358 -0.178536 0.063000 -0.072451 -0.678272 1.292521 2C 3pz 0.041104 0.187105 -0.090868 0.231075 0.493700 -0.253370 2C 3px -0.027058 -0.030113 0.084915 0.123010 0.113097 -0.100320 2C 3py -0.021900 0.082882 -0.010808 0.205618 0.170315 -0.122403 2C 1dz2 0.031163 -0.131864 -0.134404 0.043939 -0.033659 0.043369 2C 1dxz -0.051523 0.146508 0.135922 -0.041798 -0.035796 0.070874 2C 1dyz 0.016344 -0.062084 -0.034304 0.007194 -0.140550 0.045102 2C 1dx2y2 0.013681 -0.026062 -0.111730 0.057295 0.054452 -0.039780 2C 1dxy -0.099415 0.186820 0.262735 -0.086387 -0.091985 0.010595 2C 2dz2 0.064737 0.058754 -0.076567 -0.045730 0.095393 0.120073 2C 2dxz 0.018139 -0.037820 0.069550 -0.001195 -0.072150 0.045923 2C 2dyz 0.127447 0.078520 0.086965 -0.089053 0.021997 0.381488 2C 2dx2y2 -0.162308 0.186200 0.161510 -0.041244 0.317574 -0.431425 2C 2dxy 0.044222 -0.147848 -0.207049 0.013751 0.254766 -0.103216 2C 1f0 0.012312 0.053808 0.103271 -0.041831 -0.155839 0.108948 2C 1f+1 0.064806 -0.086333 -0.045018 -0.017901 -0.116766 0.157573 2C 1f-1 0.033638 -0.064837 -0.129866 0.078128 0.138693 -0.057963 2C 1f+2 -0.000149 -0.093437 -0.005367 0.102297 -0.064889 -0.028399 2C 1f-2 -0.063570 0.118484 0.134278 -0.112908 0.004657 -0.008089 2C 1f+3 -0.072279 0.105953 0.159731 -0.006392 0.019610 -0.006656 2C 1f-3 0.006819 -0.021535 0.042959 0.110225 -0.041428 0.125201 3C 1s 0.001965 -0.000213 -0.000984 -0.002125 0.003963 0.005808 3C 2s 0.006607 0.000088 -0.002640 -0.006907 0.015154 0.018630 3C 3s 0.017145 -0.032416 0.062599 0.141664 -0.311900 -0.063591 3C 4s 0.010315 0.431204 -0.276769 -0.153451 1.383148 0.066697 3C 5s -0.656863 -0.051862 -0.273971 0.375027 -1.144403 -1.131725 3C 1pz 0.037739 0.009097 0.031950 0.085527 -0.074902 -0.053716 3C 1px -0.116201 -0.042275 -0.044532 -0.116842 0.007616 0.003228 3C 1py -0.053169 -0.016775 -0.033290 -0.082343 0.061893 -0.029275 3C 2pz 0.361569 0.400510 -0.107045 -0.001302 1.104569 0.548642 3C 2px 0.204674 0.217622 -0.140124 0.187724 0.581039 0.335501 3C 2py 0.013161 -0.178409 0.206896 0.115908 -0.685115 -0.024051 3C 3pz -0.107167 0.029956 -0.035911 0.012615 -0.090803 -0.128479 3C 3px -0.014360 -0.096681 -0.113503 0.143778 -0.062276 -0.012876 3C 3py 0.210127 -0.013214 0.048048 -0.057040 0.235135 0.398572 3C 1dz2 -0.164515 -0.070524 -0.069668 -0.240346 0.070266 0.035575 3C 1dxz 0.159711 0.069141 0.065430 0.162519 -0.026880 0.001524 3C 1dyz 0.029063 0.042418 0.013956 0.075339 -0.041980 -0.142014 3C 1dx2y2 0.061090 0.026194 0.022075 0.046169 -0.083041 -0.024232 3C 1dxy -0.130085 -0.104699 -0.037167 -0.117177 0.016629 -0.009264 3C 2dz2 0.288828 0.189198 0.057093 0.262733 0.125235 0.204823 3C 2dxz -0.001244 0.024383 -0.067535 -0.120701 0.364358 0.257847 3C 2dyz 0.029498 -0.083681 0.069299 0.099546 -0.304870 0.085663 3C 2dx2y2 -0.080387 -0.154122 0.071337 -0.027270 -0.148620 -0.054620 3C 2dxy -0.109768 -0.037719 0.056588 -0.147934 -0.195320 -0.076743 3C 1f0 -0.040363 -0.000102 0.062527 -0.104202 0.111490 0.117638 3C 1f+1 0.081181 0.052869 -0.014934 0.126852 0.044771 -0.018504 3C 1f-1 0.132322 0.061226 0.093700 0.052553 0.039829 0.114686 3C 1f+2 0.094995 0.015534 -0.013556 0.099131 0.021691 0.035133 3C 1f-2 -0.112820 -0.083598 -0.135801 -0.110273 0.009345 0.067815 3C 1f+3 -0.078889 -0.047644 -0.091475 -0.078780 0.102349 0.030627 3C 1f-3 -0.030451 -0.055550 0.067551 0.022198 -0.155152 -0.129230 4C 1s -0.001533 -0.000401 -0.001188 -0.001472 -0.000683 -0.004199 4C 2s -0.005332 -0.000776 -0.004159 -0.002947 -0.000532 -0.015246 4C 3s 0.069792 0.054438 0.081005 -0.111320 0.192710 0.083463 4C 4s -0.338142 -0.142528 -0.225509 0.755915 -0.540941 -0.564535 4C 5s 0.025444 -0.090396 0.311714 0.053907 -0.491450 0.093509 4C 1pz -0.038960 0.035481 -0.011445 0.008225 0.135058 -0.133105 4C 1px -0.013791 -0.013806 0.009298 0.036873 0.057444 -0.062562 4C 1py 0.000774 -0.005210 0.015070 0.010679 -0.005656 -0.023500 4C 2pz 0.566318 -0.199171 -0.158983 0.004446 -0.497028 1.469344 4C 2px -0.067696 0.348199 0.421555 -0.198492 -0.212982 0.345112 4C 2py 0.188436 0.105184 0.043561 -0.067820 -0.040859 0.643008 4C 3pz -0.097496 0.207708 -0.152040 1.314403 1.074437 -1.433239 4C 3px -0.120061 0.881600 0.070621 -0.170151 0.116080 -0.195225 4C 3py 0.006968 0.479750 -0.009368 0.629908 0.824531 -0.735291 4C 1dz2 0.126374 -0.115151 -0.015284 0.010907 -0.142896 0.195984 4C 1dxz -0.029241 0.084133 0.060685 -0.035634 -0.088104 0.169516 4C 1dyz -0.082231 0.095471 0.040426 -0.029976 0.073500 -0.045639 4C 1dx2y2 -0.035611 0.043257 0.144995 -0.063424 -0.197966 0.168851 4C 1dxy 0.144098 -0.134502 -0.175146 0.010627 -0.025191 0.022818 4C 2dz2 -0.132044 -0.078308 -0.299565 0.112590 0.518303 -0.862899 4C 2dxz -0.392097 0.513045 0.769641 -0.275731 0.424015 -0.817162 4C 2dyz -0.085302 0.116725 0.272553 0.018082 0.025074 -0.296516 4C 2dx2y2 0.014627 0.088734 -0.028262 0.089976 -0.297303 0.388220 4C 2dxy -0.105103 -0.044126 0.121424 0.106308 -0.064322 -0.013493 4C 1f0 0.132465 -0.234924 -0.205388 0.100697 -0.042669 0.019590 4C 1f+1 -0.116365 0.203011 0.252679 -0.133166 -0.037312 -0.051352 4C 1f-1 -0.041799 0.152428 0.119261 -0.037484 0.078310 0.008688 4C 1f+2 -0.003015 0.047320 0.134361 -0.058646 -0.234984 0.236843 4C 1f-2 0.040762 -0.097046 -0.126089 0.022195 0.043354 0.029685 4C 1f+3 0.090281 -0.221337 -0.247779 0.039865 0.052267 0.001348 4C 1f-3 -0.011626 -0.060528 -0.100980 0.004962 0.139226 -0.176037 5C 1s 0.000719 -0.000784 0.001134 0.000087 -0.005208 0.000435 5C 2s 0.001468 -0.002633 0.002965 0.001284 -0.018444 -0.000022 5C 3s -0.127143 -0.075026 -0.030964 -0.190758 0.196464 -0.109594 5C 4s 0.325858 0.257133 0.113040 0.821235 -0.998751 0.221580 5C 5s 0.111714 -0.061265 -0.077961 -0.748425 0.305642 0.601041 5C 1pz 0.009518 0.008577 0.012997 -0.011553 -0.005164 0.007855 5C 1px -0.022830 -0.028563 -0.031238 0.012477 -0.010212 0.006978 5C 1py 0.057297 0.042300 0.002523 0.006104 0.123874 0.126190 5C 2pz -0.141997 0.106392 -0.241632 -0.175791 0.527766 0.042120 5C 2px 0.532496 0.335925 0.049733 0.407879 0.310893 0.117974 5C 2py -0.211063 -0.467450 0.244605 0.068817 -1.356502 -0.522026 5C 3pz -0.471097 -0.247024 -0.249702 0.009290 -0.506096 -0.336541 5C 3px 0.167136 0.641233 0.288147 0.041699 -0.492996 -0.753807 5C 3py 0.615468 0.243901 0.347530 -0.155708 1.192165 0.543962 5C 1dz2 0.032701 -0.042306 0.003887 0.120883 -0.224927 -0.211382 5C 1dxz -0.241473 -0.033516 -0.037190 -0.144614 -0.075835 -0.078660 5C 1dyz 0.042601 0.031945 0.026265 -0.026112 0.066201 0.050529 5C 1dx2y2 -0.066731 -0.042829 0.017852 -0.034380 -0.174576 -0.116735 5C 1dxy -0.164120 -0.069043 -0.035462 -0.077050 -0.002318 0.077534 5C 2dz2 -0.039186 0.052394 0.040371 -0.224481 0.235912 0.041937 5C 2dxz -0.112668 -0.346754 -0.006816 -0.206158 -0.104773 -0.026202 5C 2dyz 0.183516 0.074702 0.015827 0.307429 0.024947 -0.042619 5C 2dx2y2 0.698849 0.533725 -0.038207 0.766454 0.777306 0.521996 5C 2dxy -0.362980 0.023991 -0.234980 -0.481444 0.425697 0.100098 5C 1f0 0.200595 0.089037 0.071063 0.190066 -0.126508 -0.015806 5C 1f+1 -0.230487 -0.154155 -0.005173 -0.196126 -0.090434 -0.049692 5C 1f-1 -0.030781 -0.019964 -0.013165 -0.112668 0.159669 0.166051 5C 1f+2 -0.031849 -0.057354 -0.004977 -0.089418 0.014762 0.056527 5C 1f-2 0.175982 0.122610 0.047191 0.138057 0.102532 0.105347 5C 1f+3 0.214068 0.085139 0.138684 0.193265 -0.141573 -0.135605 5C 1f-3 0.126046 0.075728 0.079023 0.148137 0.012549 -0.067370 6C 1s -0.000223 0.000600 0.000559 0.000404 0.005477 -0.001094 6C 2s -0.000218 0.002409 0.001169 0.002219 0.019021 -0.001424 6C 3s 0.126813 0.035338 -0.024153 -0.197334 -0.180379 0.151561 6C 4s -0.409222 -0.108726 0.088277 0.826028 0.895888 -0.226052 6C 5s -0.040184 0.035366 -0.121403 -0.767021 -0.286817 -0.351760 6C 1pz 0.011608 0.012356 -0.011984 0.009950 -0.003703 -0.008783 6C 1px -0.019245 -0.028299 0.032085 -0.010427 -0.007969 -0.002976 6C 1py 0.049351 0.036154 -0.008084 -0.008537 0.121935 0.164879 6C 2pz -0.191712 0.029472 0.180750 0.215846 0.538463 0.116460 6C 2px 0.478202 0.235509 -0.097633 -0.413332 0.334243 0.138071 6C 2py -0.106083 -0.314600 -0.122303 -0.120002 -1.382362 -0.690118 6C 3pz -0.384966 -0.289164 0.218908 0.056084 -0.412027 -0.825666 6C 3px 0.215948 0.612480 -0.308899 -0.088123 -0.441051 -1.096527 6C 3py 0.463754 0.374885 -0.313566 0.089887 1.014227 1.331371 6C 1dz2 -0.035924 0.053743 0.004580 0.122930 0.222216 0.239972 6C 1dxz 0.239413 0.029167 -0.042182 -0.145412 0.078507 0.072812 6C 1dyz -0.044477 -0.039235 0.026723 -0.028412 -0.069688 -0.023331 6C 1dx2y2 0.055535 0.027166 0.006422 -0.025889 0.179790 0.102206 6C 1dxy 0.156707 0.057435 -0.044119 -0.078302 0.008513 -0.083272 6C 2dz2 0.050623 -0.100665 0.026883 -0.227328 -0.220243 -0.019222 6C 2dxz 0.088487 0.260184 -0.030782 -0.219743 0.124137 0.151263 6C 2dyz -0.144268 -0.022058 0.031688 0.319159 -0.014626 -0.084331 6C 2dx2y2 -0.639459 -0.337749 0.056919 0.753873 -0.822142 -0.778505 6C 2dxy 0.372109 -0.001416 -0.193154 -0.503419 -0.429453 -0.328063 6C 1f0 0.197106 0.084569 -0.056579 -0.206029 -0.121598 -0.049854 6C 1f+1 -0.220478 -0.122056 0.017392 0.199101 -0.102729 -0.063244 6C 1f-1 -0.029453 -0.013678 0.007555 0.116356 0.158994 0.193323 6C 1f+2 -0.031675 -0.049397 0.005824 0.096928 0.012495 0.075520 6C 1f-2 0.172945 0.104752 -0.051889 -0.145628 0.105715 0.120280 6C 1f+3 0.205482 0.081092 -0.128902 -0.204991 -0.140986 -0.195272 6C 1f-3 0.126364 0.061654 -0.090162 -0.152547 0.015228 -0.063059 7C 1s 0.001460 0.000659 -0.001068 -0.001676 0.000609 0.004639 7C 2s 0.004890 0.001929 -0.003593 -0.003820 0.000132 0.016376 7C 3s -0.031808 -0.128470 0.121562 -0.093967 -0.142476 -0.204504 7C 4s 0.133704 0.423947 -0.359565 0.673921 0.328286 0.977682 7C 5s 0.125969 0.063233 0.235006 0.104929 0.571097 -0.478525 7C 1pz -0.027169 0.041831 -0.005314 0.000418 0.126797 -0.082205 7C 1px -0.015639 -0.012726 -0.019508 -0.028153 0.057572 -0.049150 7C 1py 0.000719 0.000562 -0.015774 -0.012240 -0.007901 -0.006510 7C 2pz 0.416630 -0.344787 0.286033 -0.047464 -0.426569 1.208075 7C 2px -0.106426 0.357494 -0.362681 0.129051 -0.238647 0.284754 7C 2py 0.094880 0.040722 -0.002212 0.059223 -0.032190 0.550069 7C 3pz -0.010409 -0.001659 0.010675 -1.175771 1.151002 -0.937773 7C 3px -0.071425 0.856953 -0.022381 0.112971 0.089459 -0.064831 7C 3py 0.068285 0.384168 -0.055051 -0.594914 0.836607 -0.339349 7C 1dz2 -0.108467 0.122217 -0.037239 0.025771 0.131169 -0.172914 7C 1dxz 0.029535 -0.077843 0.023908 -0.014924 0.097018 -0.177600 7C 1dyz 0.087398 -0.092870 0.048106 -0.036352 -0.066433 0.058877 7C 1dx2y2 0.046976 -0.067536 0.106992 -0.033005 0.209637 -0.143251 7C 1dxy -0.148743 0.139858 -0.163253 0.002409 0.007817 -0.007830 7C 2dz2 0.083222 -0.009788 -0.168101 0.057453 -0.472501 0.543876 7C 2dxz 0.423442 -0.690034 0.868649 -0.248741 -0.286140 0.512495 7C 2dyz 0.061362 -0.198141 0.266384 0.043240 0.025869 0.075415 7C 2dx2y2 -0.033397 0.071021 -0.112551 0.074545 0.215338 -0.076724 7C 2dxy 0.111939 0.072481 0.119370 0.102446 0.043279 0.073595 7C 1f0 0.123984 -0.237280 0.186371 -0.090524 -0.012086 0.004771 7C 1f+1 -0.123032 0.232911 -0.230551 0.110345 -0.081785 -0.001286 7C 1f-1 -0.051691 0.158118 -0.122022 0.030130 0.057033 0.027595 7C 1f+2 -0.008835 0.042788 -0.083892 0.035282 -0.238771 0.178202 7C 1f-2 0.045672 -0.106220 0.109304 -0.018667 0.056585 0.034451 7C 1f+3 0.094620 -0.233723 0.226278 -0.010476 0.078710 -0.000157 7C 1f-3 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-0.091080 0.076425 -0.085065 0.074201 0.005442 33O 2dxy -0.097913 0.254939 -0.239064 0.039749 0.023185 0.018283 33O 1f0 0.005457 0.001398 0.002266 -0.005806 0.013503 -0.004039 33O 1f+1 -0.025201 0.031748 -0.023518 0.011423 -0.001281 -0.014884 33O 1f-1 -0.000170 -0.007851 0.008516 -0.008683 -0.011439 0.002960 33O 1f+2 0.001404 -0.001778 -0.000377 0.000479 -0.018784 0.012840 33O 1f-2 0.017520 -0.022791 0.019523 -0.003404 -0.004761 0.001792 33O 1f+3 -0.003922 -0.003424 0.008563 -0.000754 -0.005615 -0.007187 33O 1f-3 0.026078 -0.043307 0.036469 -0.006126 -0.013163 0.006110 34O 1s -0.002477 0.011090 0.013971 -0.005157 0.021682 0.009166 34O 2s -0.004216 0.041008 0.048087 -0.022480 0.078390 0.037185 34O 3s -0.065540 -0.366008 -0.361424 0.274361 -0.691643 -0.404604 34O 4s 0.669549 0.943712 0.614335 -1.139741 1.770638 1.391886 34O 5s 0.174303 -0.709891 -0.669040 0.077728 -1.593550 -1.461720 34O 1pz -0.106712 0.004602 0.056211 0.118972 0.063043 -0.021436 34O 1px 0.009541 0.101605 0.018756 -0.004100 0.116657 0.158847 34O 1py -0.134223 -0.092339 0.025320 0.043381 -0.126790 0.107329 34O 2pz 0.258514 0.041207 -0.133643 -0.308102 -0.181457 -0.009527 34O 2px 0.337467 -0.030227 -0.063507 -0.394514 0.045651 0.010916 34O 2py 0.264886 0.172635 -0.095169 -0.076186 0.167576 -0.360351 34O 3pz 0.058234 0.371836 0.005026 -0.077385 0.355970 0.250180 34O 3px 0.145974 0.438627 -0.115738 -0.024581 0.150871 -0.184629 34O 3py -0.347183 -0.471317 -0.005519 -0.029802 -0.740000 -0.125888 34O 1dz2 0.011246 0.008058 0.003145 -0.006136 0.008443 0.003627 34O 1dxz -0.010309 -0.004643 0.001682 0.010172 -0.001468 0.005320 34O 1dyz 0.009932 0.004364 0.000043 -0.014396 0.007105 0.004923 34O 1dx2y2 -0.004807 -0.005410 0.003369 0.003411 -0.000382 -0.007813 34O 1dxy -0.005476 0.001061 0.006941 0.003874 0.005466 0.005433 34O 2dz2 -0.032122 -0.017175 0.023634 0.037876 0.019432 0.012663 34O 2dxz 0.227838 0.122785 -0.068165 -0.279052 -0.055380 0.054628 34O 2dyz 0.028293 0.009576 0.003606 -0.034007 0.066204 0.055909 34O 2dx2y2 0.146036 0.063821 -0.062538 -0.106922 0.047620 -0.053923 34O 2dxy 0.168873 0.062952 -0.109863 -0.129123 -0.041884 -0.190569 34O 1f0 0.033571 0.011681 -0.006678 -0.027338 0.005218 0.003317 34O 1f+1 0.006512 0.002297 0.000743 0.003890 -0.000497 -0.007739 34O 1f-1 0.000174 -0.000185 -0.002961 0.004486 0.011956 0.003890 34O 1f+2 -0.043552 -0.014687 0.010622 0.038223 -0.008605 -0.023213 34O 1f-2 -0.008276 -0.005543 0.002077 0.011983 0.002300 -0.014722 34O 1f+3 0.008599 -0.001949 -0.008732 -0.005236 -0.010041 -0.024966 34O 1f-3 0.034436 0.015058 -0.009937 -0.017119 0.021145 -0.006019 35O 1s 0.010194 -0.000036 -0.004326 -0.009246 0.002301 0.005714 35O 2s 0.035576 0.000370 -0.016182 -0.031883 0.002729 0.022220 35O 3s -0.277626 -0.005141 0.140835 0.249919 0.083345 -0.231006 35O 4s 0.510371 0.022716 -0.369181 -0.457640 -0.640338 0.684624 35O 5s -0.694467 0.194821 -0.165011 -0.024117 0.492304 -0.392184 35O 1pz -0.060556 0.245942 -0.256915 0.050249 -0.009378 0.172967 35O 1px 0.041824 -0.027709 0.060667 0.010240 -0.127337 0.051010 35O 1py 0.101371 -0.017585 0.017442 0.001110 -0.030014 0.069271 35O 2pz 0.174468 -0.605501 0.629639 -0.154883 -0.020475 -0.334962 35O 2px -0.073490 0.040494 -0.189349 -0.067504 0.000365 0.056252 35O 2py -0.222510 0.118105 -0.115068 -0.027235 -0.067890 -0.071376 35O 3pz 0.057926 0.340449 -0.033687 0.114112 -0.284817 0.641678 35O 3px 0.037192 0.147946 0.099696 -0.062519 0.015693 0.269994 35O 3py 0.226446 0.245915 -0.022319 0.127358 -0.245884 0.322082 35O 1dz2 0.002231 -0.003732 0.004709 0.004463 -0.004069 -0.005071 35O 1dxz -0.004190 0.001793 -0.001837 0.004978 -0.001876 -0.002576 35O 1dyz -0.000701 -0.001522 0.007772 0.001834 0.005329 -0.005102 35O 1dx2y2 -0.005324 0.007347 -0.012281 0.001671 0.003199 -0.000596 35O 1dxy 0.002546 -0.013481 0.010354 0.001581 0.012223 -0.012184 35O 2dz2 0.023301 -0.061478 0.056070 -0.008465 0.032012 -0.080893 35O 2dxz 0.115597 -0.264878 0.248455 -0.087730 -0.010276 -0.090500 35O 2dyz 0.062119 -0.144647 0.159630 -0.069800 0.040438 -0.069588 35O 2dx2y2 0.057190 -0.092302 0.081532 -0.001581 0.090586 0.034159 35O 2dxy -0.078480 0.156457 -0.150216 0.026822 -0.108069 0.022316 35O 1f0 0.012390 -0.024587 0.019742 -0.006890 0.008890 -0.020587 35O 1f+1 -0.003825 0.001986 -0.000398 0.004124 0.020025 -0.009507 35O 1f-1 -0.007409 0.008332 -0.010400 0.003981 -0.008355 -0.000722 35O 1f+2 -0.000113 0.001224 0.003082 0.000660 0.010993 0.019638 35O 1f-2 -0.004516 0.013267 -0.017461 0.007678 -0.022690 0.024650 35O 1f+3 0.019262 -0.027760 0.032310 -0.004491 0.034540 -0.014874 35O 1f-3 -0.010380 0.020733 -0.020044 0.004160 -0.002528 0.005668 510 511 512 513 514 515 3.40823 3.44346 3.45002 3.50390 3.50692 3.50971 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000401 0.008494 0.000812 -0.003041 0.006589 0.001618 0Cu 2s -0.000141 0.001072 0.000280 -0.001523 0.002122 -0.000016 0Cu 3s 0.005223 0.118021 0.011566 -0.044221 0.093884 0.022152 0Cu 4s -0.005870 -0.134076 -0.015941 0.057688 -0.108385 -0.020645 0Cu 5s 0.094311 -0.480396 -0.001809 -0.041575 -0.003878 -0.055789 0Cu 6s -0.041205 -0.077909 -0.047587 -0.039648 0.143433 0.034919 0Cu 1pz 0.008316 -0.008124 0.004786 0.004684 -0.007288 -0.006150 0Cu 1px 0.004215 0.020467 0.002799 0.001877 -0.000818 -0.002980 0Cu 1py 0.001515 0.008460 -0.000792 -0.001349 -0.005650 0.004051 0Cu 2pz -0.033453 0.032279 -0.019667 -0.017552 0.033427 0.023594 0Cu 2px -0.016638 -0.079641 -0.011235 -0.007391 0.005307 0.012514 0Cu 2py -0.006117 -0.033418 0.002605 0.005406 0.022206 -0.021335 0Cu 3pz 0.067219 -0.055024 0.038569 0.021563 -0.087906 -0.041888 0Cu 3px 0.029338 0.123344 0.021778 0.011325 -0.023042 -0.028124 0Cu 3py 0.012724 0.059024 -0.001950 -0.007282 -0.042958 0.072582 0Cu 1dz2 0.016963 -0.007684 -0.061959 0.114904 0.024079 0.019671 0Cu 1dxz 0.005511 0.002877 0.021902 0.053535 -0.028919 0.041730 0Cu 1dyz -0.024796 0.010937 -0.134185 -0.015760 -0.025384 0.021435 0Cu 1dx2y2 0.010071 0.009708 -0.019228 0.081891 -0.046069 0.009787 0Cu 1dxy -0.008572 -0.005952 -0.051291 0.016607 0.017879 0.054187 0Cu 2dz2 -0.018301 0.013520 0.071011 -0.159565 -0.041383 -0.019923 0Cu 2dxz -0.008551 -0.001572 -0.027970 -0.074043 0.051159 -0.062288 0Cu 2dyz 0.047529 -0.014615 0.147533 0.038994 0.027581 -0.010367 0Cu 2dx2y2 -0.014175 -0.018113 0.021433 -0.112694 0.063947 -0.009203 0Cu 2dxy 0.017986 0.004699 0.054997 -0.017111 -0.031104 -0.081124 0Cu 3dz2 -0.108918 0.001572 -0.038095 0.084889 0.052124 -0.005515 0Cu 3dxz 0.019349 0.003170 0.014876 -0.007270 -0.067725 0.024069 0Cu 3dyz -0.313784 0.030087 -0.107450 0.029181 0.043350 -0.049784 0Cu 3dx2y2 -0.033590 0.012210 -0.022311 0.040514 -0.008322 -0.022234 0Cu 3dxy -0.125686 0.019263 -0.048390 0.031526 0.031992 0.071456 0Cu 4pz -0.306542 -0.082149 0.021342 0.046956 -0.194147 0.364280 0Cu 4px -0.082056 0.172829 -0.033625 0.027881 -0.066895 0.082758 0Cu 4py -0.095489 -0.113793 0.104610 -0.136287 0.323810 0.199187 0Cu 4dz2 -0.377908 -0.051124 -0.118600 -0.257905 -0.146536 0.092051 0Cu 4dxz 0.056787 -0.243758 0.183110 -0.154371 0.272728 -0.099641 0Cu 4dyz -0.840776 0.151565 -0.521090 -0.079242 0.129567 0.260137 0Cu 4dx2y2 -0.107204 0.277265 -0.169304 -0.215728 0.151047 0.000965 0Cu 4dxy -0.363562 0.068726 -0.251758 -0.070023 -0.011503 -0.290959 0Cu 1f0 0.000107 -0.000041 0.001520 0.002037 -0.001928 0.001178 0Cu 1f+1 -0.000705 0.000164 -0.002455 -0.001917 -0.003709 -0.001966 0Cu 1f-1 0.003322 -0.000159 0.002541 0.001517 -0.001030 -0.000054 0Cu 1f+2 -0.001538 0.001567 0.000671 0.004507 -0.001210 -0.000307 0Cu 1f-2 -0.002084 0.000511 -0.003704 -0.002021 0.001013 -0.000958 0Cu 1f+3 0.001279 0.000257 -0.000522 -0.001720 -0.001603 -0.003604 0Cu 1f-3 0.001518 0.000069 0.002918 0.001812 -0.002842 0.003759 1Cu 1s 0.000788 0.007871 -0.000215 -0.002156 -0.006710 -0.002895 1Cu 2s 0.000009 0.000879 -0.000211 -0.001358 -0.002486 -0.000816 1Cu 3s 0.010760 0.109170 -0.003280 -0.031816 -0.096134 -0.041034 1Cu 4s -0.014402 -0.122478 0.006688 0.044164 0.114181 0.047432 1Cu 5s 0.102150 -0.495386 -0.023570 -0.048590 -0.028770 0.016725 1Cu 6s -0.108672 -0.083438 0.043521 -0.021742 -0.142197 -0.049679 1Cu 1pz -0.007670 0.008037 0.004745 -0.003519 -0.006019 -0.004391 1Cu 1px -0.007376 -0.021425 0.001319 -0.000846 -0.001684 -0.003361 1Cu 1py 0.002470 -0.008156 -0.000925 -0.000405 -0.004020 0.006118 1Cu 2pz 0.032301 -0.031989 -0.019393 0.013512 0.028481 0.016594 1Cu 2px 0.029793 0.083600 -0.005419 0.003201 0.008785 0.014078 1Cu 2py -0.009321 0.032353 0.003168 0.002787 0.015861 -0.029057 1Cu 3pz -0.070052 0.054954 0.036691 -0.016637 -0.080431 -0.029743 1Cu 3px -0.058272 -0.131458 0.012179 -0.002621 -0.029633 -0.031063 1Cu 3py 0.014596 -0.057778 -0.003267 -0.015520 -0.033231 0.080803 1Cu 1dz2 0.037398 -0.010644 0.069602 0.121262 -0.032913 0.018092 1Cu 1dxz 0.001848 0.001723 -0.021558 0.070189 0.022662 -0.024442 1Cu 1dyz -0.027073 0.002057 0.144171 -0.001237 0.030152 -0.024491 1Cu 1dx2y2 0.011150 0.012640 0.024196 0.086857 0.042486 0.019386 1Cu 1dxy -0.017340 -0.009138 0.055533 0.033213 -0.021581 -0.053791 1Cu 2dz2 -0.044960 0.016551 -0.085198 -0.166885 0.054484 -0.030720 1Cu 2dxz -0.003848 -0.000276 0.028205 -0.099473 -0.042954 0.036911 1Cu 2dyz 0.055749 -0.004222 -0.170587 0.023731 -0.035647 0.023783 1Cu 2dx2y2 -0.016222 -0.021956 -0.030096 -0.119851 -0.059818 -0.031032 1Cu 2dxy 0.031189 0.008614 -0.064731 -0.041763 0.035390 0.083215 1Cu 3dz2 -0.104950 -0.001537 0.058819 0.079444 -0.059780 0.021155 1Cu 3dxz 0.028388 0.001804 -0.016261 0.006381 0.069969 -0.014124 1Cu 3dyz -0.338429 0.021271 0.155091 0.006432 -0.036477 0.042989 1Cu 3dx2y2 -0.039606 0.014601 0.032500 0.038560 0.009952 0.035677 1Cu 3dxy -0.155412 0.016626 0.068464 0.044471 -0.024978 -0.059772 1Cu 4pz -0.033040 0.077712 0.048347 -0.158889 -0.176253 0.366733 1Cu 4px 0.100081 -0.150804 -0.036391 -0.067392 -0.051447 0.082105 1Cu 4py -0.138263 0.091292 0.109241 0.100145 0.333291 0.272949 1Cu 4dz2 -0.322794 -0.077467 0.059052 -0.196794 0.150230 -0.177982 1Cu 4dxz 0.256479 -0.275197 -0.186109 -0.201347 -0.247417 0.070504 1Cu 4dyz -0.978590 0.126015 0.376378 0.005834 -0.162733 -0.267315 1Cu 4dx2y2 -0.267102 0.331681 0.166772 -0.211846 -0.131014 -0.059796 1Cu 4dxy -0.377627 0.079178 0.195527 -0.129786 0.032860 0.295879 1Cu 1f0 -0.001017 0.000046 0.001593 -0.002839 -0.002153 0.000010 1Cu 1f+1 0.001536 -0.000108 -0.002465 0.002472 -0.003919 -0.001677 1Cu 1f-1 -0.003403 0.000172 0.002275 -0.001626 -0.001669 -0.002364 1Cu 1f+2 0.001643 -0.001724 0.000818 -0.004634 -0.000980 -0.000959 1Cu 1f-2 0.000789 -0.000421 -0.003931 0.003083 0.000343 -0.000918 1Cu 1f+3 0.000398 -0.000339 -0.000748 0.002696 -0.001647 -0.002933 1Cu 1f-3 -0.001155 -0.000243 0.002830 -0.003305 -0.003157 0.002397 2C 1s -0.003573 -0.001472 0.001222 0.003704 0.000204 0.009510 2C 2s -0.009764 -0.003316 0.003515 0.007168 -0.002113 0.024421 2C 3s 0.164997 -0.030131 -0.043183 0.264271 0.299445 0.003720 2C 4s 0.117442 1.108007 0.239794 -1.348293 -1.168096 -0.949284 2C 5s -0.715997 1.115057 0.058036 1.971259 1.092701 -0.271182 2C 1pz 0.101594 0.065399 0.011374 0.048245 0.095780 -0.098871 2C 1px 0.027780 0.021964 -0.058384 0.027150 0.039071 -0.017719 2C 1py 0.050998 -0.036800 -0.025025 0.018363 0.013769 0.028401 2C 2pz 0.088449 0.450274 0.095372 -0.497745 -0.490039 0.323796 2C 2px -0.062307 -0.168135 0.306036 -0.133053 -0.105580 0.138507 2C 2py 0.325787 1.095035 0.287637 -0.173668 -0.308479 -0.387127 2C 3pz -0.179637 0.256971 -0.071184 0.331410 0.074022 -0.184040 2C 3px -0.055625 0.000493 0.259339 0.095470 -0.016816 -0.112043 2C 3py -0.032370 0.232595 0.085175 0.200957 0.262061 0.079647 2C 1dz2 0.112843 0.043324 -0.005826 -0.061003 -0.004835 0.026800 2C 1dxz 0.076363 0.023043 0.015919 -0.041526 -0.041518 0.042096 2C 1dyz 0.084965 0.087141 -0.038827 0.081157 0.090526 -0.073928 2C 1dx2y2 0.012672 -0.006217 -0.068209 -0.047012 0.050931 0.037994 2C 1dxy 0.024859 0.046832 0.113954 -0.003742 0.057620 -0.045292 2C 2dz2 -0.020859 0.053052 -0.067599 0.051997 -0.053692 0.222512 2C 2dxz 0.078400 0.208274 0.222941 0.129066 0.086459 -0.069588 2C 2dyz -0.078871 0.090345 0.175167 -0.278840 -0.288679 0.172621 2C 2dx2y2 -0.209012 -0.506788 0.068854 -0.044894 -0.113431 0.169806 2C 2dxy -0.127140 -0.210058 -0.103383 -0.155961 -0.172247 0.127774 2C 1f0 0.017080 0.100234 0.078604 -0.011419 0.033921 -0.002920 2C 1f+1 0.026625 0.153423 -0.007520 -0.053013 -0.013920 -0.022577 2C 1f-1 -0.023410 -0.073017 -0.019802 0.006068 -0.017398 0.048010 2C 1f+2 -0.005329 -0.021723 -0.095798 0.002944 0.034452 -0.014918 2C 1f-2 -0.011747 0.019532 -0.019997 -0.045552 -0.025019 -0.066731 2C 1f+3 -0.026458 -0.030659 -0.052226 0.025949 -0.000457 0.070354 2C 1f-3 0.075000 0.075659 -0.071787 -0.096310 -0.071040 -0.107622 3C 1s 0.001233 -0.002097 0.001403 -0.006718 -0.009528 -0.001433 3C 2s 0.001755 -0.004851 0.003786 -0.014567 -0.024603 -0.006330 3C 3s -0.076697 -0.018880 0.028398 -0.298854 0.001412 0.267395 3C 4s -0.324872 1.214537 -0.179505 1.711581 0.856864 -0.902990 3C 5s 1.798015 0.964105 -0.278385 -2.122504 0.232143 0.893829 3C 1pz -0.013319 -0.039920 -0.030077 -0.020565 -0.025860 0.009268 3C 1px -0.055541 0.018018 0.059315 0.016751 0.030052 -0.006253 3C 1py 0.079863 -0.081448 -0.008809 0.048143 -0.085308 -0.103929 3C 2pz -0.480161 1.090645 0.177535 0.249852 0.307817 -0.297460 3C 2px -0.341008 0.596011 -0.281707 0.037096 -0.032215 -0.108584 3C 2py 0.222501 -0.383744 -0.014191 -0.479369 0.365075 0.423010 3C 3pz 0.168021 0.216222 0.053826 -0.218975 -0.090589 0.245096 3C 3px 0.091768 0.158294 -0.265359 -0.110608 -0.019226 0.147152 3C 3py -0.464606 -0.191665 0.056546 0.319658 -0.205247 -0.031133 3C 1dz2 0.008394 -0.009736 0.087619 -0.055165 0.039382 -0.074912 3C 1dxz 0.022942 -0.021434 -0.096052 -0.037679 0.018837 -0.017855 3C 1dyz 0.121284 -0.124437 -0.051122 0.081756 -0.063111 -0.095205 3C 1dx2y2 0.147087 -0.076864 -0.043646 -0.055154 0.046832 0.076888 3C 1dxy 0.015353 -0.016871 -0.012696 -0.008774 -0.045025 -0.012880 3C 2dz2 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2.474289 -2.135423 4C 5s -0.802794 0.004313 0.100746 0.571822 0.276184 -0.751353 4C 1pz -0.081879 -0.142992 -0.033901 0.062480 0.018460 0.151314 4C 1px -0.023074 -0.055515 0.083798 0.064328 0.034682 0.088068 4C 1py -0.036756 -0.001940 0.019460 0.024255 0.027067 -0.000849 4C 2pz 0.286727 1.413193 0.262407 -0.546282 -0.300959 -0.841447 4C 2px 0.107863 0.341716 -0.055761 -0.440203 -0.276185 -0.606585 4C 2py 0.121563 0.562746 0.133685 -0.118367 -0.110181 0.040291 4C 3pz -0.836471 1.230401 0.270619 1.951337 1.357989 -0.894023 4C 3px -0.166670 0.275979 -0.573382 0.257367 0.203661 -0.099962 4C 3py -0.700835 0.807932 -0.084330 1.255744 0.385998 -1.109178 4C 1dz2 -0.008272 0.179817 0.092657 -0.056290 -0.036148 -0.191181 4C 1dxz -0.037745 0.095221 -0.093563 0.000219 -0.001014 -0.070599 4C 1dyz 0.053322 -0.041901 0.018133 -0.041823 -0.043261 0.084270 4C 1dx2y2 0.028948 0.082234 0.015179 -0.117805 -0.083054 -0.158873 4C 1dxy 0.025484 0.017904 -0.124204 -0.072592 -0.063371 -0.014722 4C 2dz2 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0.250174 -1.655620 1.882656 2.237491 5C 5s 0.449689 0.044369 -0.025031 -0.367311 0.784710 0.102268 5C 1pz 0.036880 -0.008382 0.034345 -0.045178 -0.018398 0.016674 5C 1px 0.016500 -0.013333 -0.088224 0.065337 0.070914 0.030000 5C 1py -0.115640 0.173558 -0.008755 0.141749 0.170484 -0.013054 5C 2pz -0.183074 0.554796 -0.035368 0.218666 0.051515 -0.047943 5C 2px -0.099502 0.395772 0.123922 -0.536950 -0.584837 -0.094036 5C 2py 0.505097 -1.546004 0.016766 -1.018441 -0.944883 0.250310 5C 3pz 1.077975 0.656445 -0.352794 -0.962802 1.014727 0.221762 5C 3px 0.911622 0.332674 0.350296 -0.798188 0.415834 0.168834 5C 3py -1.712403 -1.155948 0.340846 1.886229 -0.833635 -1.176164 5C 1dz2 0.107292 -0.165033 -0.100721 -0.151578 -0.162657 0.097960 5C 1dxz 0.006749 -0.031942 0.075714 -0.085631 -0.083782 0.037007 5C 1dyz 0.053090 0.035583 0.069751 -0.047884 0.069684 0.040363 5C 1dx2y2 -0.006095 -0.149864 0.065894 -0.023017 -0.106435 -0.023410 5C 1dxy -0.031332 -0.013684 -0.095933 -0.019453 -0.008914 0.024955 5C 2dz2 0.066317 -0.258874 0.182842 0.353705 0.082370 -0.418265 5C 2dxz 0.321171 -0.772546 -0.237186 -0.157030 -0.419274 -0.231165 5C 2dyz -0.285959 0.054612 -0.175193 0.137880 -0.335572 -0.178671 5C 2dx2y2 -0.756371 1.621658 -0.121938 -0.464110 0.184664 0.343209 5C 2dxy -0.524032 0.798126 0.316227 0.491798 0.603740 0.011363 5C 1f0 0.074509 -0.105743 -0.036307 -0.020791 -0.018301 -0.049281 5C 1f+1 0.057313 -0.114570 -0.018143 0.331618 0.295139 -0.070857 5C 1f-1 -0.097428 0.199607 0.061798 0.094803 0.237926 -0.028988 5C 1f+2 -0.049231 -0.008811 0.107171 -0.336953 -0.298636 0.086893 5C 1f-2 -0.060006 0.195964 -0.037733 0.189175 0.282626 0.032556 5C 1f+3 0.176843 -0.181636 0.023708 0.070667 0.043547 -0.041395 5C 1f-3 0.004008 0.072880 0.028174 0.184821 0.128274 -0.034857 6C 1s -0.000589 -0.001601 -0.001140 -0.004886 0.000986 -0.004648 6C 2s -0.001114 -0.003600 -0.003541 -0.015501 0.001845 -0.016368 6C 3s 0.060881 -0.464531 0.103129 0.350930 0.254450 0.643430 6C 4s 0.000745 2.161976 -0.408135 -1.154020 -1.932171 -2.737262 6C 5s 0.651969 0.049031 -0.245230 -0.389615 -0.821096 -0.194916 6C 1pz -0.038108 0.005587 0.033844 0.034886 -0.013518 0.029898 6C 1px -0.014460 0.019709 -0.087715 -0.058277 0.062343 0.006802 6C 1py 0.054404 -0.172684 -0.005894 -0.116431 0.175230 -0.058754 6C 2pz 0.167404 -0.544559 -0.032583 -0.169040 0.021899 -0.116444 6C 2px 0.063676 -0.414400 0.123657 0.432223 -0.521318 0.090079 6C 2py -0.287137 1.539179 0.010972 0.812693 -0.971136 0.579410 6C 3pz -0.824609 -0.648469 -0.083421 0.960561 1.056250 0.515371 6C 3px -0.536386 -0.406393 0.520928 0.776394 0.453172 0.421161 6C 3py 1.338469 1.173124 -0.089765 -1.600223 -0.906468 -1.736385 6C 1dz2 0.008593 -0.169388 0.097708 -0.111307 0.175041 -0.139329 6C 1dxz -0.017032 -0.028474 -0.076893 -0.066160 0.088087 -0.059141 6C 1dyz 0.069806 0.039030 -0.076263 -0.040504 -0.076632 -0.057229 6C 1dx2y2 -0.043951 -0.145241 -0.061509 -0.022517 0.115229 0.015605 6C 1dxy 0.002336 -0.019966 0.095988 -0.004680 0.008240 -0.029112 6C 2dz2 0.080254 -0.252103 -0.158501 0.209281 -0.068391 0.502230 6C 2dxz 0.260813 -0.792085 0.253791 -0.137990 0.411158 0.184733 6C 2dyz -0.288195 0.042790 0.209128 0.134874 0.327996 0.229474 6C 2dx2y2 -0.505430 1.616933 0.092445 -0.330142 -0.232934 -0.491615 6C 2dxy -0.424974 0.815899 -0.319877 0.358908 -0.566821 0.147185 6C 1f0 -0.063064 0.100546 -0.035019 0.024157 -0.003550 -0.037650 6C 1f+1 -0.035526 0.119561 -0.022265 -0.264444 0.290969 -0.188094 6C 1f-1 0.020978 -0.199379 0.066833 -0.074234 0.258894 -0.064793 6C 1f+2 0.017359 0.006313 0.112888 0.270411 -0.312711 0.197230 6C 1f-2 0.012573 -0.197374 -0.031418 -0.147796 0.274178 -0.025989 6C 1f+3 -0.107455 0.174460 0.019625 -0.045526 0.039158 -0.059376 6C 1f-3 0.024870 -0.075348 0.026638 -0.159841 0.142870 -0.094589 7C 1s -0.000414 -0.001832 0.000099 0.005522 -0.004124 0.000445 7C 2s -0.002417 -0.004293 0.000656 0.016934 -0.014412 0.002831 7C 3s -0.185274 -0.411682 -0.073605 -0.354072 0.587534 -0.389310 7C 4s 0.509135 1.950285 0.435010 1.037551 -2.564432 2.456841 7C 5s -0.652126 0.004598 0.157658 0.318616 -0.199910 0.890779 7C 1pz 0.138868 0.144939 -0.014297 -0.091642 0.025690 0.115817 7C 1px 0.052236 0.058481 0.095717 -0.110499 0.067308 0.114848 7C 1py 0.043793 0.002457 0.023373 -0.029511 0.034462 0.001481 7C 2pz -0.932367 -1.426330 0.080896 0.655797 -0.361978 -0.575021 7C 2px -0.279412 -0.363280 -0.141969 0.777456 -0.506729 -0.788860 7C 2py -0.407959 -0.578234 0.044410 0.143129 -0.163102 0.011343 7C 3pz 1.468410 -1.211585 -0.302857 -1.587054 1.349425 -1.388329 7C 3px 0.215544 -0.292392 -0.682868 -0.186105 0.153181 -0.229514 7C 3py 1.000079 -0.795720 -0.476485 -0.914030 0.342822 -1.452479 7C 1dz2 0.084230 0.182076 -0.073238 -0.099907 0.046159 0.167485 7C 1dxz 0.048773 0.098477 0.107084 -0.012668 0.008409 0.075522 7C 1dyz 0.029599 -0.038964 -0.024281 -0.016455 0.044494 -0.091798 7C 1dx2y2 0.113906 0.087457 -0.014061 -0.143065 0.087477 0.111927 7C 1dxy 0.021471 0.007975 0.120240 -0.073681 0.073724 -0.005058 7C 2dz2 -0.891122 -1.070440 0.200824 0.256437 -0.100582 -0.619798 7C 2dxz -0.732110 -0.902182 -0.287412 -0.405168 0.431194 -0.039318 7C 2dyz -0.516144 -0.346800 0.086340 0.276441 -0.218002 0.059009 7C 2dx2y2 0.726487 1.026108 0.083179 0.068945 -0.429128 0.430501 7C 2dxy 0.107099 0.367619 -0.259147 -0.103954 -0.134330 0.521294 7C 1f0 0.016860 -0.014933 0.043060 -0.013038 -0.001186 -0.094608 7C 1f+1 0.056915 0.074668 -0.025528 -0.143127 0.035472 0.082756 7C 1f-1 0.012384 0.016376 0.032511 0.045424 -0.022029 0.011379 7C 1f+2 -0.209791 -0.277991 -0.026671 0.034215 0.041293 -0.152186 7C 1f-2 0.009768 -0.057380 -0.116014 0.361336 -0.217146 -0.354285 7C 1f+3 0.026449 0.033144 -0.021133 -0.283767 0.159976 0.319483 7C 1f-3 0.177932 0.167750 -0.021331 0.105389 -0.092347 -0.029988 8C 1s 0.003473 -0.002071 -0.001584 -0.005793 0.009677 -0.000994 8C 2s 0.009044 -0.004834 -0.004271 -0.012953 0.024944 0.000859 8C 3s -0.081444 -0.012842 -0.029099 -0.213116 0.002344 -0.359680 8C 4s -0.330365 1.192535 0.180388 1.298304 -0.891886 1.458948 8C 5s 1.157370 0.986240 -0.047399 -1.840196 -0.281153 -1.562041 8C 1pz 0.033536 0.039819 -0.031432 0.014314 -0.028997 0.016173 8C 1px 0.045260 -0.020357 0.058977 -0.007070 0.026576 -0.010143 8C 1py -0.055867 0.083287 -0.009350 -0.024462 -0.088510 -0.116710 8C 2pz 0.240679 -1.100776 0.182433 -0.136022 0.324005 -0.354496 8C 2px 0.201397 -0.569104 -0.282684 -0.027825 -0.021391 -0.127725 8C 2py -0.217722 0.374982 0.011940 0.368410 0.374195 0.569977 8C 3pz -0.102381 -0.224660 0.090104 0.144944 -0.079577 0.306520 8C 3px -0.067044 -0.137086 -0.238967 0.066112 -0.013630 0.173152 8C 3py 0.251991 0.198292 -0.015573 -0.324424 -0.215903 -0.130764 8C 1dz2 0.024539 -0.011067 -0.091868 -0.077251 -0.035193 0.059156 8C 1dxz 0.018674 -0.021501 0.093396 -0.037990 -0.018694 -0.000947 8C 1dyz 0.046305 -0.122375 0.056457 0.055455 0.067112 0.115540 8C 1dx2y2 0.123900 -0.075617 0.038604 -0.035734 -0.051404 -0.087876 8C 1dxy 0.009785 -0.025049 0.012651 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-0.000683 -0.004848 34O 1f-1 -0.002364 -0.011553 0.007850 -0.009104 0.021951 -0.009246 34O 1f+2 -0.004393 0.030398 0.025087 0.017604 -0.038648 -0.000376 34O 1f-2 -0.003348 0.015035 0.008568 -0.011220 0.003175 -0.021806 34O 1f+3 -0.018156 0.025060 -0.004538 -0.034833 0.023584 -0.025250 34O 1f-3 -0.009007 -0.010083 0.016088 0.006632 -0.004246 -0.002715 35O 1s -0.016943 0.009812 0.041120 -0.003786 -0.000812 0.020187 35O 2s -0.066917 0.028927 0.143177 -0.009414 -0.004718 0.067297 35O 3s 0.685915 -0.073148 -1.118175 -0.009448 0.058274 -0.423809 35O 4s -2.213337 -0.637933 2.313646 0.391351 -0.182343 0.306060 35O 5s 2.379161 -1.629095 -2.619865 -0.488615 1.109721 -2.845444 35O 1pz 0.156093 0.134296 0.084273 0.186884 -0.209557 0.018725 35O 1px -0.312130 -0.094812 -0.007127 0.137241 -0.081257 -0.075557 35O 1py -0.002165 0.068601 0.082344 -0.008552 -0.035871 0.152067 35O 2pz -0.415537 -0.440581 -0.199636 -0.462331 0.551290 -0.094245 35O 2px 0.210619 -0.357400 0.059284 -0.071858 0.199453 -0.289920 35O 2py -0.232206 -0.473566 -0.192330 0.205671 0.068588 -0.663396 35O 3pz -0.568624 0.164216 0.393216 0.327019 -0.478672 0.487617 35O 3px -0.236485 -0.510912 -0.342889 0.107307 0.158638 -0.874749 35O 3py -0.405396 -0.140602 0.086997 -0.007923 0.009534 0.183304 35O 1dz2 0.001442 -0.002736 -0.009173 0.008422 -0.000105 -0.005808 35O 1dxz -0.006059 -0.009063 0.000982 0.004825 0.001137 -0.009620 35O 1dyz 0.007191 -0.003524 -0.006691 0.001480 0.003448 -0.011280 35O 1dx2y2 0.014687 0.007482 0.005643 0.001579 -0.002482 -0.000800 35O 1dxy 0.015427 0.009555 0.002239 -0.016102 0.012600 0.012879 35O 2dz2 0.057297 0.058098 0.011031 -0.106269 0.063514 0.083853 35O 2dxz -0.179568 -0.129425 0.060909 -0.198817 0.169084 0.093455 35O 2dyz 0.010002 -0.046167 -0.047630 -0.043643 0.072983 -0.045928 35O 2dx2y2 0.137244 0.073250 -0.036901 -0.103240 0.019427 0.127014 35O 2dxy -0.089549 -0.151411 -0.061274 0.158929 -0.021013 -0.228007 35O 1f0 0.001044 0.003188 0.011746 -0.004182 0.005398 -0.002494 35O 1f+1 0.024756 0.020756 -0.004030 0.009441 -0.010352 0.011231 35O 1f-1 -0.001681 -0.006688 0.018458 0.004618 0.002738 0.001006 35O 1f+2 0.011661 0.007680 -0.021487 0.036088 -0.031007 -0.022734 35O 1f-2 -0.010986 -0.026492 -0.002247 0.002136 0.000686 -0.017659 35O 1f+3 0.029853 0.031534 -0.011446 -0.021180 0.002944 0.040557 35O 1f-3 0.014632 0.018080 0.004178 -0.015336 -0.000206 0.014176 516 517 518 519 520 521 3.51553 3.53128 3.54704 3.54884 3.55417 3.55619 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000764 0.000519 -0.013789 0.002701 0.000282 0.001414 0Cu 2s 0.000487 0.000893 -0.004588 0.000642 0.000453 0.001033 0Cu 3s 0.011280 0.008560 -0.196749 0.038117 0.004576 0.021110 0Cu 4s -0.015872 -0.021000 0.227756 -0.040535 -0.012782 -0.030202 0Cu 5s 0.034224 0.125161 0.024867 -0.038995 0.159114 0.105066 0Cu 6s -0.008657 0.009947 -0.272029 0.079356 -0.078163 0.129692 0Cu 1pz 0.001934 0.005560 -0.003835 -0.011294 0.000227 0.003670 0Cu 1px 0.001428 -0.005465 0.000304 -0.003161 -0.009719 -0.005346 0Cu 1py -0.002027 0.012994 -0.000380 0.004116 0.000387 0.007196 0Cu 2pz -0.006472 -0.021667 0.017816 0.042780 -0.001504 -0.012761 0Cu 2px -0.005292 0.022047 -0.001292 0.011891 0.038785 0.022276 0Cu 2py 0.007992 -0.050807 -0.000426 -0.015344 -0.001241 -0.027534 0Cu 3pz -0.001881 0.033490 -0.047169 -0.054260 0.007929 0.016016 0Cu 3px 0.005319 -0.040509 0.007446 -0.014829 -0.071244 -0.046957 0Cu 3py -0.013062 0.076453 0.011244 0.021368 -0.001352 0.040585 0Cu 1dz2 -0.022147 0.021056 -0.005781 0.073610 0.025611 0.014902 0Cu 1dxz -0.001642 0.002568 -0.010448 -0.003039 0.018863 -0.000087 0Cu 1dyz -0.064712 -0.014998 -0.004074 -0.030916 -0.016950 0.009428 0Cu 1dx2y2 -0.012985 -0.004340 0.050467 0.022661 -0.015154 -0.033104 0Cu 1dxy -0.009858 0.023916 0.019145 -0.016465 0.003122 0.072516 0Cu 2dz2 0.015682 -0.031673 0.002670 -0.102938 -0.037349 -0.015721 0Cu 2dxz 0.007318 -0.000205 0.013962 -0.001558 -0.027991 0.002607 0Cu 2dyz 0.053836 0.020060 0.006753 0.041181 0.019585 0.006355 0Cu 2dx2y2 0.016265 0.003688 -0.064418 -0.038631 0.018729 0.050684 0Cu 2dxy -0.002478 -0.029769 -0.027227 0.024811 -0.005375 -0.092445 0Cu 3dz2 -0.016092 0.031047 0.035636 -0.006491 0.034773 -0.038211 0Cu 3dxz -0.020829 -0.026739 -0.006130 0.047644 0.039271 0.008774 0Cu 3dyz -0.073954 0.019557 0.008548 -0.005496 0.026670 -0.099195 0Cu 3dx2y2 -0.036563 0.017760 -0.013335 0.061254 -0.027766 -0.021411 0Cu 3dxy -0.012946 -0.033076 -0.004216 -0.013795 -0.005538 -0.056801 0Cu 4pz 0.184867 0.027131 -0.175013 -0.176631 -0.057527 -0.318635 0Cu 4px 0.049608 -0.004495 -0.263997 -0.034656 0.177526 0.051023 0Cu 4py -0.009558 0.266679 0.181551 -0.135224 0.091221 -0.146911 0Cu 4dz2 0.249151 0.002289 -0.036010 -0.165876 -0.058626 -0.175647 0Cu 4dxz -0.092194 -0.009521 0.109280 0.075002 -0.038372 0.047002 0Cu 4dyz 0.788125 0.070788 0.170803 0.100366 0.003356 0.075760 0Cu 4dx2y2 0.018353 -0.036239 0.019150 -0.023396 0.033328 0.257604 0Cu 4dxy 0.290908 -0.253129 -0.081267 0.032904 0.012433 -0.105401 0Cu 1f0 -0.001501 -0.002768 -0.001760 -0.001751 0.000478 -0.000828 0Cu 1f+1 0.003346 -0.000909 0.003721 0.001915 -0.000755 -0.001838 0Cu 1f-1 -0.004805 -0.005367 0.001573 0.004055 -0.000387 0.000868 0Cu 1f+2 0.001469 -0.000265 0.000058 -0.005929 -0.002823 -0.000795 0Cu 1f-2 0.005757 -0.004888 0.000817 -0.000630 -0.001710 -0.001573 0Cu 1f+3 -0.003018 0.001893 0.003681 0.001809 -0.000568 -0.001669 0Cu 1f-3 -0.003791 -0.002586 0.003240 -0.000518 -0.003498 0.004936 1Cu 1s 0.001143 0.002246 0.013818 -0.004748 0.001270 -0.001131 1Cu 2s 0.000579 0.001510 0.005088 -0.002142 0.001317 -0.000671 1Cu 3s 0.016635 0.033267 0.197975 -0.068672 0.019561 -0.016650 1Cu 4s -0.021294 -0.049286 -0.233189 0.085454 -0.035354 0.020504 1Cu 5s 0.022583 0.124644 0.013759 -0.055203 0.220477 -0.020101 1Cu 6s 0.000682 0.056855 0.258682 -0.088806 0.003499 -0.143609 1Cu 1pz -0.001946 -0.006861 0.003192 0.011733 -0.002259 0.000842 1Cu 1px -0.001477 0.004995 0.002490 0.001602 0.011690 -0.000950 1Cu 1py 0.001770 -0.012593 0.000554 -0.002519 -0.002909 0.005925 1Cu 2pz 0.006831 0.027663 -0.009263 -0.046031 0.009239 -0.001654 1Cu 2px 0.005615 -0.019870 -0.009704 -0.005822 -0.047069 0.004543 1Cu 2py -0.007292 0.047977 -0.003728 0.011221 0.010889 -0.022876 1Cu 3pz -0.001078 -0.050798 -0.009146 0.071793 -0.021391 -0.002527 1Cu 3px -0.006567 0.035193 0.019098 0.002520 0.089349 -0.012695 1Cu 3py 0.013474 -0.064281 0.013007 -0.026202 -0.012618 0.036429 1Cu 1dz2 -0.022104 0.026201 0.040302 0.064050 0.030882 -0.012928 1Cu 1dxz -0.003718 0.003329 0.004821 -0.005875 0.024054 0.014473 1Cu 1dyz -0.058795 -0.010078 -0.006279 -0.026619 -0.010220 -0.012496 1Cu 1dx2y2 -0.014928 -0.009461 -0.033849 0.053761 -0.024557 0.021191 1Cu 1dxy -0.011907 0.019968 -0.034328 -0.014601 0.041346 -0.061294 1Cu 2dz2 0.019161 -0.036741 -0.051450 -0.093226 -0.042775 0.014087 1Cu 2dxz 0.009482 -0.002322 -0.010509 0.003353 -0.035929 -0.022825 1Cu 2dyz 0.053113 0.015579 0.008309 0.036063 0.018494 0.001163 1Cu 2dx2y2 0.019633 0.009537 0.040729 -0.078763 0.034521 -0.034067 1Cu 2dxy 0.003880 -0.020985 0.049076 0.019479 -0.055977 0.079432 1Cu 3dz2 -0.030211 0.013216 -0.032954 0.023925 0.021050 0.045078 1Cu 3dxz -0.018064 -0.016876 0.038244 0.030069 0.049385 0.004826 1Cu 3dyz -0.092678 0.003530 -0.011040 0.002833 -0.009670 0.091410 1Cu 3dx2y2 -0.036598 0.027058 0.027361 0.046755 -0.036268 0.002922 1Cu 3dxy -0.022573 -0.051814 0.003064 -0.000151 -0.023968 0.040401 1Cu 4pz -0.185911 0.002245 -0.056313 0.168864 0.179013 -0.295025 1Cu 4px -0.059851 -0.034042 -0.222135 0.185697 -0.202911 -0.043144 1Cu 4py 0.049166 -0.146400 0.225932 -0.107644 -0.034804 -0.197541 1Cu 4dz2 0.249999 -0.008612 -0.043404 -0.115932 -0.081859 0.166828 1Cu 4dxz -0.110853 -0.058334 -0.032241 0.106141 -0.049110 -0.086832 1Cu 4dyz 0.787519 0.009706 -0.122508 0.214233 0.045625 -0.069482 1Cu 4dx2y2 0.023801 -0.022530 -0.044894 -0.040869 0.105121 -0.224793 1Cu 4dxy 0.319059 -0.174624 0.095070 -0.057819 -0.045705 0.090674 1Cu 1f0 0.001446 0.002370 -0.001664 0.002277 -0.000357 -0.001083 1Cu 1f+1 -0.003475 0.001185 0.002287 -0.003721 0.001141 -0.000794 1Cu 1f-1 0.004911 0.004948 -0.002011 -0.003811 -0.000137 0.002186 1Cu 1f+2 -0.001468 0.000288 0.003291 0.005225 0.003055 -0.000605 1Cu 1f-2 -0.005930 0.005473 0.000427 0.000928 0.002469 -0.000146 1Cu 1f+3 0.003049 -0.001748 0.002758 -0.003956 0.001153 -0.000933 1Cu 1f-3 0.004034 0.002630 0.002821 0.000033 0.000776 0.005985 2C 1s 0.004662 0.007501 -0.001763 0.004547 -0.005753 0.003758 2C 2s 0.013754 0.018876 -0.006829 0.012701 -0.017388 0.008678 2C 3s -0.060507 0.138786 0.107218 0.019205 0.111805 0.134246 2C 4s -0.531711 -1.167801 -0.202082 -0.506979 -0.120494 -0.644758 2C 5s -3.649820 0.648078 1.225947 -0.427899 0.280491 1.422481 2C 1pz -0.080629 -0.006191 0.043509 -0.023519 0.064527 0.026005 2C 1px -0.044336 -0.000902 0.000333 -0.053586 0.046064 0.032915 2C 1py 0.070156 0.028610 -0.034782 0.055371 -0.067041 0.002947 2C 2pz 0.286571 -0.066952 -0.160504 -0.038105 -0.394497 -0.089624 2C 2px 0.149639 -0.173782 0.181013 0.113301 -0.063937 -0.205583 2C 2py -0.353514 -0.151602 -0.109843 0.034410 -0.229075 0.080917 2C 3pz -0.867417 -0.031084 0.252759 -0.133112 0.150068 0.210963 2C 3px -0.107069 0.045514 -0.023940 -0.052795 0.027530 -0.002854 2C 3py -0.580526 0.070828 0.331747 -0.217572 0.095761 0.204414 2C 1dz2 0.150509 0.045014 -0.040431 0.129810 -0.220850 0.013071 2C 1dxz 0.140975 0.085636 -0.173665 0.108583 -0.205031 0.041091 2C 1dyz -0.131055 -0.011162 0.049967 -0.054110 0.114381 0.035999 2C 1dx2y2 -0.003590 -0.037153 0.069871 -0.068492 0.043015 0.020095 2C 1dxy -0.042634 0.046228 -0.014417 -0.078874 0.069826 0.029252 2C 2dz2 -0.009405 0.037593 -0.003754 -0.120462 0.099138 0.023459 2C 2dxz -0.269851 -0.129177 0.344656 -0.025207 0.203468 -0.076314 2C 2dyz 0.298808 0.008932 -0.163118 0.045748 -0.253415 -0.037395 2C 2dx2y2 0.343481 0.055947 -0.163969 0.112216 -0.116337 -0.131733 2C 2dxy 0.237725 -0.126131 0.116208 0.226598 -0.158833 -0.180010 2C 1f0 0.015520 0.106500 -0.126636 -0.090429 -0.036753 0.086755 2C 1f+1 0.023976 -0.002763 0.040250 0.097693 -0.133166 0.022996 2C 1f-1 -0.041878 -0.120721 0.165818 -0.029354 0.123557 -0.074603 2C 1f+2 -0.090469 -0.159919 0.314835 0.153833 0.033760 -0.097190 2C 1f-2 -0.039009 -0.060740 0.030010 -0.015342 0.051553 -0.057773 2C 1f+3 -0.035311 -0.081395 0.256195 0.157843 0.033039 -0.060927 2C 1f-3 -0.036682 -0.180880 0.204760 0.222311 -0.105507 -0.094114 3C 1s -0.005410 0.005433 0.001296 0.000289 -0.007634 0.005573 3C 2s -0.016055 0.013808 0.002865 0.002284 -0.022730 0.016624 3C 3s 0.063911 0.119666 0.109777 -0.113799 0.091022 0.031929 3C 4s 0.603044 -0.885376 -0.367695 0.450277 0.202767 -0.666424 3C 5s 3.766577 0.532894 1.090099 -0.528869 0.689629 -1.040358 3C 1pz -0.076090 0.019759 -0.002836 -0.001013 -0.107665 0.108235 3C 1px -0.023453 -0.013893 -0.013319 0.000448 -0.064324 0.042839 3C 1py -0.097652 -0.017364 -0.058379 0.029342 -0.103859 0.033210 3C 2pz 0.349714 -0.041010 0.151757 0.037213 -0.116355 0.001348 3C 2px 0.061538 0.103698 0.220450 0.207488 -0.058142 0.119336 3C 2py 0.314288 0.168260 0.288348 -0.203481 0.347276 0.178097 3C 3pz 0.551706 0.053382 0.057661 -0.029673 0.218363 -0.386643 3C 3px 0.400723 -0.055387 0.029490 -0.083099 0.111073 -0.196917 3C 3py -0.865292 0.001682 -0.202665 0.098941 -0.268854 0.308414 3C 1dz2 0.053233 -0.005497 0.036459 0.018281 0.079394 -0.015403 3C 1dxz 0.012390 -0.007291 -0.020053 -0.050936 -0.064934 0.065332 3C 1dyz -0.153612 -0.025043 -0.089692 0.019458 -0.220633 0.122614 3C 1dx2y2 0.223834 -0.086476 -0.056800 -0.080509 0.399180 -0.369526 3C 1dxy 0.009583 0.002522 0.036627 0.008862 0.070266 -0.035088 3C 2dz2 0.293035 -0.025844 0.055873 -0.077219 0.067155 -0.085860 3C 2dxz 0.199248 0.122207 0.218768 0.061042 0.243991 -0.108301 3C 2dyz 0.378547 0.069409 0.193201 -0.092033 0.368567 -0.090464 3C 2dx2y2 -0.334445 0.144464 0.126374 0.136468 -0.310739 0.475235 3C 2dxy 0.054620 -0.065434 -0.098222 -0.087607 -0.047345 0.005800 3C 1f0 -0.012067 -0.111388 -0.114579 -0.064806 -0.302455 0.151640 3C 1f+1 -0.037054 0.071795 0.111952 0.090717 -0.058909 0.146248 3C 1f-1 0.044532 -0.027544 -0.053834 -0.043669 -0.028274 -0.028919 3C 1f+2 -0.076241 0.243993 0.234704 0.109764 0.013014 0.176033 3C 1f-2 0.000960 0.108764 0.149400 0.105300 0.086302 0.050284 3C 1f+3 -0.037066 0.153220 0.201138 0.138360 0.106782 0.057602 3C 1f-3 0.034739 -0.016836 -0.001548 -0.008455 0.176370 -0.087429 4C 1s -0.000961 0.002694 0.001282 0.001203 -0.000013 0.002312 4C 2s -0.004391 0.007929 0.005643 0.002493 0.002123 0.008784 4C 3s 0.452012 -0.200991 -0.171812 -0.042538 -0.029712 -0.375511 4C 4s -1.977713 0.667670 0.511480 0.320191 -0.078054 1.739049 4C 5s -1.867278 -0.047402 -0.548884 0.255557 -0.399865 0.130687 4C 1pz 0.045311 0.023726 0.113120 0.049574 0.041371 -0.006248 4C 1px 0.079569 0.163045 -0.190558 -0.096864 -0.009004 0.085734 4C 1py -0.034710 0.013529 0.002815 -0.074958 0.076685 0.014765 4C 2pz -0.301853 -0.195572 -0.650497 -0.349295 -0.394625 0.207395 4C 2px -0.479327 -1.111241 1.233946 0.656107 0.009728 -0.652815 4C 2py -0.002054 -0.096193 0.197055 0.355872 -0.392243 0.013963 4C 3pz -4.553216 0.402280 1.086001 -0.631812 0.267932 1.436080 4C 3px -0.914963 -0.110001 0.548572 0.038795 -0.010143 0.349343 4C 3py -3.188167 -0.073501 0.467808 -0.287537 0.332631 0.701054 4C 1dz2 -0.132277 -0.052311 -0.029230 -0.062519 0.040148 0.021875 4C 1dxz -0.151297 -0.041271 0.048380 -0.059062 0.069818 0.024777 4C 1dyz 0.123302 -0.004849 -0.020090 0.035535 -0.080868 -0.033944 4C 1dx2y2 0.082913 -0.015683 -0.112285 0.038992 -0.081765 0.034200 4C 1dxy 0.084412 -0.015309 -0.031512 0.052607 -0.077288 0.009438 4C 2dz2 0.578225 0.337168 -0.523787 -0.326895 0.064648 0.032268 4C 2dxz 0.405602 -0.591689 0.744737 0.637174 0.020412 -0.753925 4C 2dyz -0.136081 0.184915 -0.013801 0.098600 0.135550 0.131011 4C 2dx2y2 -0.796039 -0.071988 0.387333 -0.135152 0.065991 0.221883 4C 2dxy -0.511771 -0.371965 0.730614 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1dxy -0.007232 -0.007394 -0.008322 -0.008478 -0.019591 0.007214 30O 2dz2 -0.098521 0.053889 -0.058803 -0.080754 -0.157679 0.089850 30O 2dxz 0.064441 -0.103537 -0.015794 0.009353 -0.001475 0.004737 30O 2dyz 0.100248 0.008666 0.091095 -0.025278 0.057105 0.014343 30O 2dx2y2 0.027220 0.164387 0.156792 0.001090 0.096459 -0.004937 30O 2dxy 0.060251 -0.081920 -0.029076 0.024183 0.149824 -0.131815 30O 1f0 -0.003770 -0.004424 -0.012223 -0.007944 0.008157 -0.009231 30O 1f+1 0.014221 0.011250 0.025148 0.004103 0.016335 0.000286 30O 1f-1 0.012423 -0.014004 0.002669 0.011855 0.021916 -0.006762 30O 1f+2 -0.013351 -0.007100 -0.014528 -0.008250 -0.025865 0.011422 30O 1f-2 0.027137 -0.025702 -0.021015 -0.017718 -0.009915 -0.012599 30O 1f+3 -0.010030 0.036462 0.037370 0.007921 0.006409 0.017653 30O 1f-3 0.020500 -0.006765 -0.005859 -0.017323 -0.001524 -0.002846 31O 1s 0.014593 -0.011540 -0.008264 -0.007096 -0.010548 -0.020874 31O 2s 0.051042 -0.037344 -0.031076 -0.021339 -0.032395 -0.069421 31O 3s -0.343954 0.191897 0.306032 0.068117 0.146139 0.506046 31O 4s 0.275422 0.206519 -0.988422 0.412994 0.223727 -1.057708 31O 5s -3.466084 1.140142 1.560924 -0.090931 0.382135 1.236900 31O 1pz 0.160287 -0.032175 -0.099618 0.132983 0.133799 0.073401 31O 1px 0.045141 -0.027016 -0.024169 0.005100 -0.000826 -0.025065 31O 1py -0.105462 -0.112387 0.201107 -0.128812 -0.116548 -0.019331 31O 2pz -0.621246 0.347256 0.148134 -0.150144 -0.150437 -0.186164 31O 2px 0.125034 -0.260353 0.230523 -0.322868 -0.315643 -0.010377 31O 2py 0.488128 0.038098 -0.422602 0.115727 0.063240 -0.002856 31O 3pz 0.011605 0.070645 -0.130608 0.157228 0.241028 0.350057 31O 3px 1.092951 -0.402720 -0.434124 0.001614 -0.089448 -0.411425 31O 3py -0.106261 -0.024489 0.346108 -0.161849 -0.216240 -0.416080 31O 1dz2 0.003817 -0.006308 -0.000788 0.004786 0.008209 0.006442 31O 1dxz -0.006213 0.008721 -0.003080 0.005576 0.006659 0.005164 31O 1dyz 0.002250 0.004673 -0.007934 0.004550 0.007786 0.005152 31O 1dx2y2 0.002609 -0.005723 0.001559 0.001687 -0.003680 0.004182 31O 1dxy -0.006582 -0.006610 0.004394 -0.012903 -0.014244 -0.012951 31O 2dz2 -0.086833 0.075570 0.017074 -0.126266 -0.102075 -0.126047 31O 2dxz 0.061352 -0.116106 0.021580 0.007028 -0.007553 -0.009937 31O 2dyz 0.083991 -0.034009 -0.085902 0.051945 0.051608 0.002568 31O 2dx2y2 0.008888 0.132396 -0.138797 0.109442 0.091677 0.036070 31O 2dxy 0.058587 -0.083737 0.044168 0.023134 0.084168 0.171973 31O 1f0 0.001855 0.001057 -0.008358 0.013701 -0.004126 -0.012579 31O 1f+1 -0.011074 -0.004961 0.020178 -0.018715 -0.013958 -0.004633 31O 1f-1 -0.011595 0.015382 -0.001873 -0.012374 -0.015313 -0.012281 31O 1f+2 0.012042 0.004574 -0.009501 0.016877 0.018710 0.019526 31O 1f-2 -0.027356 0.028331 -0.013630 0.023609 0.016220 -0.009307 31O 1f+3 0.012889 -0.031830 0.031612 -0.026088 -0.013909 0.014347 31O 1f-3 -0.018458 0.010628 0.000024 0.016485 0.003827 -0.002728 32O 1s -0.000347 -0.000228 -0.004170 0.000539 -0.002276 -0.002688 32O 2s -0.000840 -0.001384 -0.014963 0.001124 -0.007252 -0.009886 32O 3s -0.002204 0.027161 0.131156 0.005860 0.044276 0.086280 32O 4s 0.018039 -0.063489 -0.237906 -0.045181 -0.039814 -0.177889 32O 5s 0.050930 -0.119097 -0.013266 0.024438 -0.051404 0.174437 32O 1pz -0.029612 0.002893 -0.014607 0.008761 -0.010400 -0.011592 32O 1px -0.005115 -0.000903 0.029235 -0.021047 0.039268 0.004577 32O 1py -0.000237 0.005549 0.030745 -0.005837 -0.003393 -0.000797 32O 2pz 0.201803 -0.028518 0.002837 0.005011 0.022359 0.021177 32O 2px 0.047765 0.031882 -0.032511 0.065741 -0.090946 -0.007028 32O 2py 0.011886 -0.042870 -0.093588 -0.005271 0.016851 -0.010468 32O 3pz 0.082155 -0.022068 -0.052900 0.040615 0.006427 -0.038644 32O 3px 0.030719 -0.038976 -0.014473 0.041608 -0.008968 0.064589 32O 3py 0.024265 -0.058577 0.045825 -0.049380 0.001096 0.040920 32O 1dz2 -0.003614 0.002372 0.003377 0.000960 0.000875 -0.001531 32O 1dxz 0.000992 0.000773 0.002807 -0.000965 0.000602 0.002179 32O 1dyz -0.008566 0.000060 -0.000233 -0.000955 -0.000045 -0.000717 32O 1dx2y2 -0.000502 -0.002598 -0.002498 0.002243 -0.002018 0.001615 32O 1dxy -0.002869 -0.000199 -0.003512 -0.000390 0.000822 0.001665 32O 2dz2 0.040774 -0.017318 -0.022056 0.000924 0.008233 -0.013705 32O 2dxz -0.048797 -0.006292 0.008498 -0.024923 0.008648 0.000613 32O 2dyz 0.070515 -0.013832 -0.020117 0.012245 0.003378 -0.003451 32O 2dx2y2 -0.024839 -0.003773 0.000370 0.001599 -0.008774 0.004738 32O 2dxy 0.016614 0.010654 -0.001331 0.021593 -0.013290 0.018327 32O 1f0 -0.003658 0.000161 0.003618 0.000056 0.000062 0.001571 32O 1f+1 -0.004218 0.000092 0.000619 -0.002415 0.000156 0.000782 32O 1f-1 -0.001347 0.000395 0.002924 0.001053 -0.001825 0.003113 32O 1f+2 -0.001201 -0.000444 -0.004008 0.001671 0.000540 -0.003212 32O 1f-2 0.004092 -0.000201 -0.002680 0.001530 -0.000262 0.002598 32O 1f+3 0.000037 -0.002220 -0.002928 0.000412 -0.000854 0.001226 32O 1f-3 -0.001393 0.001326 -0.002360 -0.001231 0.002786 -0.001330 33O 1s -0.005479 0.019286 0.008369 -0.018056 -0.003683 -0.015365 33O 2s -0.021545 0.062206 0.025897 -0.057592 -0.011472 -0.050670 33O 3s 0.185984 -0.338607 -0.134073 0.291822 0.076304 0.311708 33O 4s -0.332922 -0.061225 0.006726 0.280928 -0.214012 -0.261541 33O 5s 2.823508 -1.455873 0.051493 1.486720 -0.282138 1.941904 33O 1pz -0.196900 -0.060261 -0.140415 0.179551 0.053569 -0.057963 33O 1px 0.049673 0.104397 0.034420 -0.019915 -0.027275 -0.072351 33O 1py -0.166128 -0.112523 -0.056138 -0.018643 0.032326 0.057373 33O 2pz 0.555250 -0.277016 0.219745 -0.009569 -0.142982 0.449793 33O 2px -0.143185 0.237442 0.115454 -0.519669 0.072391 -0.121803 33O 2py 0.446824 0.269516 0.143326 0.121157 -0.084440 -0.137574 33O 3pz -0.009671 -0.119495 -0.322097 0.197298 0.259584 -0.141735 33O 3px -0.768939 0.477118 0.007265 -0.430941 0.026426 -0.597336 33O 3py -0.458510 0.032229 -0.083710 -0.183000 0.175707 -0.107462 33O 1dz2 0.002618 0.008516 0.003214 0.003349 -0.001870 -0.000030 33O 1dxz -0.014119 -0.017115 -0.009400 0.015806 0.007539 0.012025 33O 1dyz -0.002122 -0.007128 -0.001047 -0.002037 -0.002318 0.009450 33O 1dx2y2 0.000596 0.009967 0.008439 -0.011733 -0.002090 -0.004206 33O 1dxy 0.000045 0.000857 -0.004061 0.008517 0.001229 -0.004816 33O 2dz2 0.026791 -0.073442 0.045802 -0.176885 0.011959 0.135082 33O 2dxz -0.005859 0.082907 0.046717 -0.028203 -0.048865 -0.101043 33O 2dyz 0.073896 0.077797 0.031891 0.061726 -0.026334 -0.020687 33O 2dx2y2 -0.051443 -0.060023 -0.063546 0.132902 0.013252 0.008462 33O 2dxy -0.089109 -0.158663 -0.058944 -0.027062 0.000371 0.068198 33O 1f0 0.007223 0.033862 0.006143 0.007272 -0.003714 -0.023721 33O 1f+1 -0.004406 0.018558 0.009675 -0.039520 0.007678 0.001529 33O 1f-1 0.018368 0.018532 0.016284 -0.023842 -0.005503 0.005068 33O 1f+2 0.011391 -0.026413 -0.010538 0.039740 -0.007507 0.011713 33O 1f-2 0.007154 0.020013 0.001320 -0.003376 0.000789 -0.009801 33O 1f+3 -0.007511 -0.004697 -0.002154 -0.001949 0.016705 0.016990 33O 1f-3 0.015929 0.009847 0.008620 -0.008111 -0.005271 0.004645 34O 1s 0.000779 0.011614 -0.023195 0.019672 0.003472 -0.014631 34O 2s 0.005216 0.035972 -0.076479 0.063677 0.010925 -0.046551 34O 3s -0.063686 -0.158140 0.466965 -0.344242 -0.033145 0.263161 34O 4s 0.130333 -0.290440 -0.266103 -0.140062 -0.311369 -0.218310 34O 5s -2.507379 -0.445042 2.495777 -1.917420 -0.516064 1.077698 34O 1pz 0.135602 -0.101133 -0.016459 0.032424 0.028576 0.069821 34O 1px 0.158772 -0.136456 0.063882 -0.086729 -0.014585 0.113442 34O 1py -0.135401 0.065381 0.037737 0.065948 0.062133 -0.049426 34O 2pz -0.374086 0.318920 -0.008530 -0.072887 -0.064978 -0.230547 34O 2px -0.422064 -0.161304 0.459500 -0.489777 -0.245440 0.125863 34O 2py 0.380849 -0.059757 -0.228536 -0.035567 -0.118719 0.041695 34O 3pz 0.478598 -0.090587 -0.308179 0.270522 0.180528 -0.040499 34O 3px -0.521304 -0.223870 0.697560 -0.591482 -0.068933 0.606092 34O 3py -0.381945 0.015262 0.307229 -0.099022 -0.119554 -0.142896 34O 1dz2 0.001794 -0.007396 0.005922 -0.009323 -0.001548 0.008793 34O 1dxz 0.003854 -0.006795 0.006894 0.001902 0.001730 0.004953 34O 1dyz -0.004178 0.002663 -0.008627 0.003647 0.001784 -0.006848 34O 1dx2y2 -0.011292 0.012814 -0.013854 0.017411 0.003279 -0.013496 34O 1dxy 0.008838 -0.010691 0.000086 -0.001459 0.003370 0.006620 34O 2dz2 -0.008751 0.035339 -0.063465 0.045841 0.006015 -0.071026 34O 2dxz -0.149482 0.162936 -0.048736 -0.020347 -0.021120 -0.140836 34O 2dyz 0.021379 -0.013751 -0.028572 0.048769 0.045166 0.017995 34O 2dx2y2 0.005424 -0.031855 0.085955 -0.118843 -0.044116 0.093984 34O 2dxy 0.036099 0.002086 -0.044769 -0.069506 -0.106316 -0.102844 34O 1f0 -0.002720 -0.004160 0.010191 -0.015251 -0.006435 0.007313 34O 1f+1 -0.003305 0.012827 -0.014240 0.021846 0.004256 -0.016632 34O 1f-1 -0.016568 0.008823 0.005571 -0.015223 -0.019262 -0.018486 34O 1f+2 0.020308 -0.020669 -0.000902 -0.004728 -0.004124 0.000452 34O 1f-2 0.012212 -0.008446 0.004068 -0.022523 -0.012503 0.000087 34O 1f+3 -0.005458 0.031685 -0.029595 0.024250 0.005817 -0.026031 34O 1f-3 -0.007006 -0.017001 0.017373 -0.029176 -0.022723 -0.009332 35O 1s -0.011060 -0.009151 -0.003833 0.014023 -0.006176 -0.016726 35O 2s -0.038623 -0.028644 -0.012775 0.044050 -0.017984 -0.057243 35O 3s 0.243301 0.114701 0.051399 -0.203770 0.072435 0.434584 35O 4s -0.064288 0.411301 0.244024 -0.361518 0.095326 -0.884093 35O 5s 3.358073 0.533486 0.851802 -0.652617 -0.115762 1.678691 35O 1pz -0.108538 0.137999 -0.046052 -0.087851 0.100582 -0.146165 35O 1px -0.030931 0.096177 0.007865 -0.077059 0.061746 -0.021623 35O 1py -0.157087 -0.005327 -0.014718 -0.165534 0.105985 0.020915 35O 2pz 0.345723 -0.322599 0.145645 0.170891 -0.242863 0.406408 35O 2px 0.428005 0.195431 0.220690 -0.379093 0.054157 0.127131 35O 2py 0.599573 0.265049 0.158128 0.196677 -0.185960 -0.051823 35O 3pz -0.620715 0.050065 -0.228824 0.047737 0.320562 -0.376867 35O 3px 0.874477 0.284838 0.143626 -0.201979 0.171451 0.320406 35O 3py -0.116473 -0.004242 0.016229 -0.258438 0.249895 0.132962 35O 1dz2 -0.002672 0.009265 0.005225 -0.012593 0.005966 0.004493 35O 1dxz 0.006159 0.000623 0.003806 0.007814 -0.003386 -0.004099 35O 1dyz 0.002989 0.002109 0.003086 0.002042 -0.004416 0.000613 35O 1dx2y2 0.003466 -0.000938 -0.002085 0.016982 -0.010782 -0.007294 35O 1dxy -0.003962 -0.013422 0.002041 0.005384 -0.008447 0.004516 35O 2dz2 -0.002008 -0.046250 0.021578 0.010335 -0.066557 -0.004538 35O 2dxz -0.013459 -0.196207 -0.012846 0.074258 -0.022658 0.137298 35O 2dyz 0.042034 -0.026976 0.020895 0.031757 -0.045684 0.038944 35O 2dx2y2 -0.100545 -0.034346 -0.015988 -0.181463 0.105921 0.093573 35O 2dxy 0.118121 0.098991 0.030785 0.060096 -0.022651 -0.009795 35O 1f0 -0.007531 -0.012767 -0.008771 0.022724 -0.002956 0.002225 35O 1f+1 -0.019819 -0.010127 -0.012819 0.024579 0.004618 -0.005681 35O 1f-1 -0.009395 -0.021539 -0.012870 0.037980 -0.002524 0.000251 35O 1f+2 0.012204 0.045259 0.012464 -0.013135 -0.001724 -0.026492 35O 1f-2 0.021954 0.000977 0.004206 0.011237 -0.013513 -0.002417 35O 1f+3 -0.019894 -0.006013 0.002196 -0.020165 0.006441 0.000645 35O 1f-3 -0.007351 -0.018558 -0.009204 0.025482 -0.017663 -0.005403 522 523 524 525 526 527 3.55889 3.56614 3.57622 3.59730 3.59974 3.61788 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.005482 -0.000999 0.003796 -0.002497 -0.002270 -0.000053 0Cu 2s 0.002376 -0.000590 0.002836 -0.000945 -0.000987 -0.000097 0Cu 3s 0.079136 -0.014671 0.056701 -0.035815 -0.032810 -0.000887 0Cu 4s -0.098003 0.021047 -0.088676 0.043640 0.038383 0.001423 0Cu 5s 0.069693 -0.041622 0.345198 -0.014587 -0.030947 0.024180 0Cu 6s 0.180774 -0.018052 0.000248 0.024234 -0.098828 -0.022980 0Cu 1pz 0.006134 -0.003412 0.002471 -0.006888 -0.004351 -0.003079 0Cu 1px -0.000553 0.000644 -0.011813 -0.002103 0.000540 -0.001169 0Cu 1py -0.000811 -0.000126 -0.006736 0.005128 -0.007075 0.001748 0Cu 2pz -0.025364 0.014625 -0.010417 0.023971 0.013736 0.012241 0Cu 2px 0.002888 -0.002843 0.047961 0.006225 -0.003072 0.004610 0Cu 2py 0.002281 0.002941 0.026384 -0.016790 0.024725 -0.007012 0Cu 3pz 0.050364 -0.033545 0.023205 -0.025371 -0.003050 -0.020102 0Cu 3px -0.010980 0.006395 -0.095015 0.001360 0.013695 -0.006983 0Cu 3py -0.003465 -0.019478 -0.039883 0.007831 -0.026170 0.011843 0Cu 1dz2 -0.003102 0.038601 0.003698 0.019457 0.053838 -0.052159 0Cu 1dxz 0.046492 0.009267 0.022072 -0.050788 -0.117881 0.012283 0Cu 1dyz 0.015410 0.079818 0.009716 -0.062676 0.017302 -0.033507 0Cu 1dx2y2 0.000738 0.022215 -0.022233 -0.061893 -0.006604 -0.007703 0Cu 1dxy 0.028495 0.031594 0.001940 0.101518 -0.060319 -0.046480 0Cu 2dz2 0.007506 -0.040166 -0.001789 -0.026913 -0.071023 0.069849 0Cu 2dxz -0.067252 -0.014295 -0.032381 0.067458 0.166880 -0.015855 0Cu 2dyz -0.014862 -0.073856 -0.010307 0.082974 -0.012757 0.023085 0Cu 2dx2y2 -0.000530 -0.028503 0.030720 0.086801 0.013906 0.008898 0Cu 2dxy -0.040994 -0.024122 -0.005493 -0.146110 0.086012 0.060008 0Cu 3dz2 0.007048 -0.047894 -0.000231 -0.012208 -0.017377 -0.157671 0Cu 3dxz 0.007249 -0.000336 0.037658 0.018050 -0.018025 0.025353 0Cu 3dyz -0.000862 -0.134630 -0.007970 0.005133 -0.071427 -0.296139 0Cu 3dx2y2 -0.001684 0.002495 -0.037356 -0.003366 -0.036747 -0.042972 0Cu 3dxy -0.001528 -0.075795 0.013502 0.032220 -0.014213 -0.151170 0Cu 4pz -0.061522 0.013729 -0.052918 0.472199 0.313593 -0.071903 0Cu 4px 0.032214 0.010846 0.255847 0.173838 -0.030709 -0.042000 0Cu 4py 0.273859 -0.163396 -0.135216 -0.311210 0.439807 0.040453 0Cu 4dz2 0.177323 0.030029 0.054180 0.070244 0.073821 0.357707 0Cu 4dxz -0.236145 -0.002363 -0.008921 -0.227273 0.047824 -0.015509 0Cu 4dyz 0.106807 0.151548 0.026667 -0.142392 -0.022793 1.067551 0Cu 4dx2y2 -0.021066 0.021429 -0.070232 -0.023033 -0.136714 0.117810 0Cu 4dxy -0.145143 0.292604 0.065934 0.083686 -0.303239 0.403192 0Cu 1f0 0.002281 0.002058 0.003681 -0.004839 -0.002370 0.000143 0Cu 1f+1 0.001735 -0.003024 -0.001739 -0.005630 -0.005418 0.000059 0Cu 1f-1 -0.001427 0.003482 0.002721 -0.002615 0.000788 0.002065 0Cu 1f+2 -0.001615 0.003125 -0.000871 0.002992 0.003056 -0.001061 0Cu 1f-2 -0.003470 -0.006076 0.001495 0.003655 -0.004079 -0.003701 0Cu 1f+3 -0.000179 0.000509 -0.004122 -0.003644 0.003361 0.000567 0Cu 1f-3 0.000149 0.004238 -0.000082 0.003104 -0.006184 0.001358 1Cu 1s -0.006137 0.000089 0.001820 0.002361 0.002180 -0.000311 1Cu 2s -0.003018 0.000009 0.002166 0.000896 0.001005 -0.000110 1Cu 3s -0.089171 0.001230 0.028475 0.033864 0.031599 -0.004458 1Cu 4s 0.114104 -0.001582 -0.055695 -0.040672 -0.037175 0.004863 1Cu 5s -0.109893 -0.007189 0.340542 -0.006362 0.028457 0.028436 1Cu 6s -0.184750 0.018229 -0.055746 -0.020613 0.097227 -0.025057 1Cu 1pz 0.005760 -0.003267 -0.002856 -0.007569 -0.003657 0.003231 1Cu 1px -0.001063 -0.000448 0.011369 -0.002849 0.000507 0.001592 1Cu 1py -0.003068 -0.001707 0.006640 0.004019 -0.007261 -0.001698 1Cu 2pz -0.023849 0.013985 0.011185 0.026769 0.011155 -0.012711 1Cu 2px 0.005068 0.001672 -0.046432 0.009340 -0.002884 -0.006295 1Cu 2py 0.010967 0.009047 -0.025185 -0.012718 0.025621 0.006791 1Cu 3pz 0.047756 -0.031728 -0.020289 -0.031097 -0.000361 0.020098 1Cu 3px -0.016116 -0.003174 0.093054 -0.005555 0.012755 0.010036 1Cu 3py -0.015403 -0.028226 0.032497 0.004166 -0.029211 -0.011337 1Cu 1dz2 0.021780 -0.026801 -0.002213 -0.025757 -0.052702 -0.050460 1Cu 1dxz -0.051309 -0.004332 0.019806 0.049688 0.124683 0.007806 1Cu 1dyz -0.021861 -0.088282 0.003517 0.066969 -0.020851 -0.030000 1Cu 1dx2y2 0.003419 -0.012990 -0.011498 0.061389 0.011819 -0.007960 1Cu 1dxy -0.026081 -0.028993 -0.016340 -0.107470 0.060026 -0.045363 1Cu 2dz2 -0.034088 0.025987 0.003128 0.035702 0.070619 0.069870 1Cu 2dxz 0.074926 0.006629 -0.028553 -0.066033 -0.179317 -0.010204 1Cu 2dyz 0.026955 0.095896 -0.006263 -0.092070 0.019133 0.023309 1Cu 2dx2y2 -0.005902 0.016368 0.016654 -0.086829 -0.021710 0.010179 1Cu 2dxy 0.040012 0.025011 0.018498 0.156584 -0.085843 0.061147 1Cu 3dz2 0.005607 0.044933 0.014693 0.008033 0.009867 -0.162636 1Cu 3dxz -0.013380 0.001229 0.033011 -0.021067 0.030691 0.026843 1Cu 3dyz -0.001900 0.101190 0.008905 0.000396 0.057252 -0.302228 1Cu 3dx2y2 0.008333 0.003761 -0.041353 0.005888 0.040883 -0.045698 1Cu 3dxy -0.008912 0.060762 0.017887 -0.046659 0.010718 -0.156161 1Cu 4pz -0.073662 0.000365 0.112036 0.477577 0.339019 0.056678 1Cu 4px 0.042964 0.037926 -0.201925 0.192186 -0.019192 0.033467 1Cu 4py 0.228842 -0.182218 0.081489 -0.349803 0.454572 -0.036132 1Cu 4dz2 -0.218019 -0.051993 0.011869 -0.067942 -0.072826 0.368363 1Cu 4dxz 0.222450 -0.015104 0.060938 0.222830 -0.046825 -0.010494 1Cu 4dyz -0.127221 -0.137371 0.025252 0.138506 0.061939 1.068016 1Cu 4dx2y2 0.033162 -0.022764 -0.060272 0.041542 0.135165 0.111699 1Cu 4dxy 0.108376 -0.307122 0.023516 -0.092441 0.315164 0.400718 1Cu 1f0 0.002814 0.002489 -0.003427 -0.003883 -0.002435 0.000038 1Cu 1f+1 0.001835 -0.002821 0.000604 -0.005676 -0.005653 0.000236 1Cu 1f-1 -0.000649 0.003896 -0.002715 -0.001891 -0.000278 -0.002189 1Cu 1f+2 -0.001487 0.002851 0.001230 0.003589 0.003545 0.000776 1Cu 1f-2 -0.002292 -0.004825 -0.002289 0.004633 -0.004367 0.003727 1Cu 1f+3 -0.000667 0.000007 0.003318 -0.004551 0.003232 -0.000766 1Cu 1f-3 0.000419 0.004075 0.000709 0.003453 -0.006449 -0.001564 2C 1s -0.006645 -0.000161 0.004187 0.004073 -0.001476 -0.003007 2C 2s -0.019352 -0.001103 0.008167 0.010390 -0.001320 -0.007870 2C 3s -0.029246 0.073665 0.222690 0.049090 -0.057135 -0.084356 2C 4s 0.654632 -0.160446 -1.293675 -0.629814 -0.252262 0.379832 2C 5s 0.538623 0.762038 0.991655 -0.827905 -3.530338 -3.323369 2C 1pz 0.028035 0.017612 0.040790 0.004588 -0.018115 -0.031587 2C 1px 0.077701 0.062154 0.031491 0.010160 -0.014933 0.026736 2C 1py -0.139900 0.007745 -0.048268 -0.073901 0.048400 -0.096254 2C 2pz 0.075480 -0.102329 -0.412970 -0.151304 -0.039975 0.498422 2C 2px -0.039009 -0.342648 -0.017845 -0.025330 0.100729 0.238665 2C 2py -0.054454 0.134393 -0.125271 0.327148 -0.664960 -0.049755 2C 3pz 0.258256 0.212744 0.141701 -0.155534 -0.858105 -0.647026 2C 3px 0.007051 -0.004303 -0.016763 0.011290 -0.209135 -0.179783 2C 3py 0.315023 -0.033126 0.116872 -0.323185 -0.375778 -0.260048 2C 1dz2 -0.350027 -0.058100 -0.127903 -0.164398 0.063095 -0.201473 2C 1dxz -0.297091 0.054583 -0.137289 -0.130291 0.041631 -0.201541 2C 1dyz 0.143511 0.063537 0.118404 0.120242 -0.031307 0.062933 2C 1dx2y2 0.119724 -0.013385 0.018145 -0.082236 0.032347 0.122769 2C 1dxy 0.120423 -0.001879 0.015793 0.001435 0.014569 0.075618 2C 2dz2 0.333207 0.112391 0.043883 0.062614 -0.099609 0.330345 2C 2dxz 0.253805 -0.195199 0.185557 0.166555 -0.249730 0.179884 2C 2dyz -0.088967 -0.073966 -0.154900 0.062639 -0.012423 0.265697 2C 2dx2y2 -0.249690 -0.085303 -0.139930 -0.124444 0.317712 -0.088565 2C 2dxy -0.261632 -0.266920 -0.078101 -0.015502 0.120405 0.014175 2C 1f0 0.022746 0.098497 -0.038749 -0.099267 0.004998 -0.024914 2C 1f+1 -0.197495 -0.057641 -0.010906 -0.052545 -0.082002 -0.118561 2C 1f-1 0.200307 -0.077535 0.073299 0.088096 -0.034231 0.246938 2C 1f+2 -0.078721 -0.207396 0.110546 0.034892 0.029740 -0.004318 2C 1f-2 0.072029 -0.045398 -0.048178 -0.027920 0.035316 0.034683 2C 1f+3 -0.038143 -0.161020 0.130909 0.132135 -0.064142 0.086815 2C 1f-3 -0.280269 -0.166749 -0.037363 -0.023808 -0.037221 -0.121699 3C 1s 0.002844 -0.001641 0.003784 -0.001934 -0.004227 0.003047 3C 2s 0.007446 -0.003914 0.007327 -0.002502 -0.010331 0.007744 3C 3s 0.030478 -0.061433 0.212438 -0.067054 -0.072888 0.099983 3C 4s -0.276589 0.301722 -1.276946 -0.208255 0.737109 -0.432000 3C 5s 0.522752 -0.678929 0.656726 -3.529866 0.586936 3.489268 3C 1pz 0.018245 -0.048874 -0.030915 0.039350 0.072515 0.079150 3C 1px 0.005309 -0.076400 -0.007480 0.019805 0.010762 0.066177 3C 1py 0.006870 -0.018990 -0.039932 0.024470 0.008652 -0.022164 3C 2pz -0.040681 0.038705 -0.182276 -0.660955 -0.322393 0.021284 3C 2px 0.024127 0.248896 -0.253415 -0.282832 0.093336 0.056474 3C 2py -0.055615 -0.001869 0.343384 -0.003879 -0.171886 0.566922 3C 3pz 0.141765 -0.116818 0.096218 -0.295656 0.252697 0.266610 3C 3px 0.056028 0.021139 0.083092 -0.277480 0.138996 0.168541 3C 3py -0.007779 0.073665 -0.029571 0.849750 -0.090023 -0.694126 3C 1dz2 -0.064762 0.055891 0.008101 -0.044425 -0.123515 0.021129 3C 1dxz -0.017342 0.002483 0.021333 -0.044005 -0.073110 0.042699 3C 1dyz 0.038059 -0.115089 -0.088157 0.027302 0.106802 0.089277 3C 1dx2y2 -0.071308 0.159789 0.153610 -0.036815 -0.188951 -0.290617 3C 1dxy -0.016829 0.088459 -0.010582 -0.015961 0.029588 -0.066140 3C 2dz2 0.037970 -0.089727 0.089449 -0.188554 -0.087672 0.132859 3C 2dxz -0.005559 0.210935 -0.015036 -0.228139 -0.052971 -0.114056 3C 2dyz -0.050298 0.112819 0.133755 -0.061693 0.050223 0.221838 3C 2dx2y2 0.059088 0.005323 -0.175707 0.288493 0.246456 0.312082 3C 2dxy -0.010878 -0.255853 0.080194 0.104800 -0.063683 0.195561 3C 1f0 0.065650 -0.262129 0.042938 -0.036019 -0.000865 0.218011 3C 1f+1 -0.005383 0.044618 -0.178319 0.024265 0.151313 0.134786 3C 1f-1 0.030698 -0.074750 0.046351 0.022287 0.048427 0.012378 3C 1f+2 0.016853 0.145670 -0.082458 -0.009872 0.100537 0.112857 3C 1f-2 -0.021787 0.119581 -0.091182 0.095791 0.109888 0.093312 3C 1f+3 -0.015507 0.188726 -0.141788 -0.017464 0.143135 -0.010441 3C 1f-3 -0.055345 0.122951 0.003105 0.082764 -0.033769 -0.116076 4C 1s 0.000635 0.000574 0.003991 0.004955 -0.000651 0.001469 4C 2s 0.002888 0.002753 0.013317 0.012540 -0.007159 0.002527 4C 3s 0.269415 -0.266619 -0.248916 0.066986 0.590912 0.610883 4C 4s -2.153337 1.449827 0.555072 -1.177424 -2.998289 -3.800165 4C 5s -1.544971 0.438994 -0.513039 -0.300693 -0.168315 -4.442690 4C 1pz 0.028307 -0.053197 0.125222 0.080213 -0.038906 0.106375 4C 1px 0.072299 0.111347 -0.009333 -0.002207 0.002308 0.017323 4C 1py 0.125609 0.028447 0.028513 -0.013986 -0.037500 0.054276 4C 2pz -0.138589 0.510739 -0.864486 -0.532635 -0.662899 -0.427502 4C 2px -0.505049 -0.900238 0.004588 0.037334 -0.183400 0.022414 4C 2py -0.564961 -0.115407 -0.043244 0.074312 -0.488602 -0.121909 4C 3pz 0.212138 0.766624 0.482358 -1.552013 -3.377404 -5.090616 4C 3px -0.144762 0.148774 0.176569 -0.373489 -0.555580 -0.937805 4C 3py 0.079058 0.828643 0.275793 -0.392641 -2.499160 -3.534960 4C 1dz2 0.105030 0.021934 0.036700 0.142439 -0.099839 0.015802 4C 1dxz 0.123189 0.064930 0.058167 0.082759 -0.053020 -0.001579 4C 1dyz -0.082762 -0.043314 -0.119271 -0.150298 0.058703 0.011940 4C 1dx2y2 -0.112503 0.039981 -0.020340 0.099742 -0.036263 -0.002846 4C 1dxy -0.098297 0.018608 -0.054169 -0.018781 0.017348 -0.002145 4C 2dz2 0.238588 0.277168 -0.232080 -0.490815 0.819322 0.095141 4C 2dxz -0.354693 -1.146929 0.031161 0.086274 0.628870 0.399543 4C 2dyz -0.112750 0.131187 0.372517 0.364055 -0.034157 -0.357362 4C 2dx2y2 -0.011981 0.152429 -0.088071 -0.589823 -0.713765 -0.557199 4C 2dxy -0.318481 -0.539273 0.202262 0.006473 -0.440450 -0.388521 4C 1f0 0.176614 0.049896 0.044179 0.114484 -0.034986 0.069226 4C 1f+1 0.044907 -0.069722 0.220579 0.261966 -0.031198 0.118049 4C 1f-1 0.101341 0.125558 -0.115915 -0.100383 0.072753 0.034969 4C 1f+2 0.144153 0.226408 -0.110117 -0.081535 -0.103252 -0.109012 4C 1f-2 0.023630 -0.222988 -0.219342 -0.181211 0.065342 -0.019655 4C 1f+3 -0.134036 0.088209 0.192311 0.175072 -0.083322 -0.043855 4C 1f-3 0.267900 0.144334 -0.269218 -0.241397 0.228167 0.039774 5C 1s 0.000631 0.000216 0.003630 -0.000858 -0.005007 -0.001191 5C 2s 0.002464 -0.000256 0.011884 -0.007937 -0.013079 -0.001517 5C 3s -0.102939 0.236933 -0.191745 0.636388 -0.034787 -0.641304 5C 4s 0.507756 -1.515414 0.332233 -3.255851 1.030325 3.919309 5C 5s -0.038636 -0.520347 -0.541739 -0.217789 0.379675 4.408052 5C 1pz -0.023412 0.074085 -0.004922 -0.022241 0.026642 -0.042372 5C 1px 0.017747 -0.113078 0.096210 -0.032904 -0.067545 -0.049245 5C 1py -0.004636 -0.025425 -0.097348 0.030475 0.077624 0.098374 5C 2pz 0.120712 -0.524560 0.102517 -0.500882 -0.194572 0.054189 5C 2px -0.047968 0.871859 -0.644458 -0.259584 0.510634 0.339671 5C 2py -0.001902 0.245712 0.775496 0.728650 -0.496291 -0.331037 5C 3pz 0.010467 -0.263761 -0.023668 -2.270217 0.261685 3.200209 5C 3px 0.008753 -0.252511 -0.065272 -1.324694 0.240189 2.078353 5C 3py -0.642335 0.983062 -0.258042 3.320252 -1.353510 -5.180902 5C 1dz2 0.002926 -0.052165 0.033577 0.078621 0.127687 0.018691 5C 1dxz -0.015408 -0.024590 0.011905 0.037110 0.059312 -0.012943 5C 1dyz -0.039158 0.056913 0.101124 -0.059669 -0.160637 0.011984 5C 1dx2y2 0.023814 -0.106085 -0.036608 0.087387 0.107270 -0.003978 5C 1dxy 0.017373 0.022674 0.017155 0.004974 -0.000845 0.016152 5C 2dz2 -0.053674 -0.096197 0.178968 0.175353 -0.730731 -0.438871 5C 2dxz -0.050005 0.605406 0.012940 0.452713 -0.216780 -0.330099 5C 2dyz -0.001235 0.445794 -0.453163 0.286188 0.496791 -0.505054 5C 2dx2y2 0.040568 0.453619 -0.175171 -1.197470 0.079859 0.532121 5C 2dxy 0.017482 -0.908862 0.212101 -0.434018 -0.281351 0.019524 5C 1f0 -0.026593 0.181631 -0.151738 0.106486 0.133009 0.035394 5C 1f+1 -0.047494 -0.055290 -0.132131 0.192666 0.174668 -0.106532 5C 1f-1 -0.084854 0.265478 -0.185778 -0.032553 0.110468 -0.017717 5C 1f+2 0.057617 -0.059523 0.308279 -0.163710 -0.304668 -0.038512 5C 1f-2 0.017480 -0.275880 0.067667 -0.112338 -0.088313 0.071090 5C 1f+3 -0.027741 -0.010616 0.032876 0.091725 -0.075095 -0.123366 5C 1f-3 -0.012809 0.084020 -0.278113 0.066092 0.351487 0.086100 6C 1s -0.001411 -0.001057 0.003711 0.000587 0.004946 -0.001354 6C 2s -0.004771 -0.002373 0.013075 0.007096 0.012939 -0.002099 6C 3s 0.165016 -0.179234 -0.333019 -0.627719 0.020637 -0.625130 6C 4s -0.740866 1.354082 1.106887 3.261786 -0.937733 3.856133 6C 5s -0.044244 0.574515 -0.395269 0.304082 -0.268671 4.417812 6C 1pz -0.042385 0.072356 0.000253 -0.027017 0.025864 0.042748 6C 1px 0.050581 -0.094207 -0.094992 -0.019909 -0.059029 0.052069 6C 1py -0.015212 -0.042484 0.095607 0.024087 0.073694 -0.100558 6C 2pz 0.241601 -0.493823 -0.170254 -0.449697 -0.189078 -0.042737 6C 2px -0.266510 0.748219 0.590156 -0.365016 0.464970 -0.362556 6C 2py 0.078047 0.376579 -0.641962 0.760734 -0.468595 0.330557 6C 3pz 0.095385 -0.157099 -0.385861 -2.316342 0.198598 -3.149608 6C 3px 0.018684 -0.195774 -0.219432 -1.357876 0.181890 -2.038258 6C 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0.023939 0.014797 0.008815 -0.003329 32O 1py 0.003830 -0.008641 0.007966 -0.003582 0.012541 0.000997 32O 2pz 0.023648 0.083338 0.010923 0.029057 0.031963 0.119287 32O 2px 0.035768 0.048305 -0.023786 -0.012088 -0.035953 0.032501 32O 2py 0.002845 0.001350 -0.038526 0.000480 0.014968 0.001353 32O 3pz 0.031774 -0.062425 0.024578 0.038056 0.091009 0.064658 32O 3px 0.020705 0.015351 0.005084 0.059712 -0.064970 0.037844 32O 3py 0.012351 -0.058720 -0.024630 -0.024695 0.055697 -0.005536 32O 1dz2 -0.001270 -0.000357 0.001603 0.002476 -0.001247 -0.001831 32O 1dxz -0.000634 -0.000231 0.002645 -0.002442 -0.000212 -0.000068 32O 1dyz -0.000440 -0.005061 0.000598 -0.000411 0.001600 -0.005022 32O 1dx2y2 0.003476 -0.000013 -0.002313 -0.001078 -0.001113 0.000016 32O 1dxy -0.002456 -0.001821 -0.001214 -0.000112 -0.003962 -0.002829 32O 2dz2 0.008207 0.003740 -0.002861 0.022196 0.033620 0.027724 32O 2dxz -0.005537 -0.029029 -0.002463 -0.034961 0.002617 -0.036131 32O 2dyz 0.011383 0.014759 0.002463 0.023558 0.035911 0.043512 32O 2dx2y2 0.007525 -0.009564 -0.008966 -0.012117 -0.007228 -0.012944 32O 2dxy -0.003941 0.021505 0.010761 0.017935 -0.035661 0.012750 32O 1f0 -0.000834 -0.000233 0.000023 -0.001167 -0.004429 -0.002245 32O 1f+1 -0.000457 -0.002080 -0.000455 -0.004324 -0.000378 -0.001389 32O 1f-1 0.000477 -0.000536 0.001498 -0.001529 -0.005595 -0.000962 32O 1f+2 0.001154 -0.001618 -0.001354 0.003693 0.003466 -0.001151 32O 1f-2 -0.000666 0.005402 0.000096 0.003941 -0.003667 0.002261 32O 1f+3 0.003115 -0.001669 -0.002618 -0.003020 0.000407 0.000851 32O 1f-3 -0.004928 -0.001185 -0.000477 -0.002241 -0.002604 -0.002278 33O 1s 0.017006 -0.005592 -0.005924 0.011533 0.022577 -0.029748 33O 2s 0.058240 -0.015234 -0.017775 0.038227 0.078493 -0.102825 33O 3s -0.447188 -0.023348 0.066873 -0.233501 -0.586951 0.756393 33O 4s 1.064937 0.801783 0.235429 0.164508 1.046538 -1.379317 33O 5s -1.761067 1.341145 -0.012701 -1.684721 -3.980442 5.463125 33O 1pz 0.076693 0.093591 0.187536 -0.069732 0.243246 -0.109173 33O 1px 0.041598 -0.024835 0.032853 -0.027850 0.023671 0.022968 33O 1py 0.004164 0.039443 -0.058387 0.073908 0.108592 -0.075492 33O 2pz -0.237980 0.219618 -0.333070 -0.003651 -0.868623 0.585455 33O 2px -0.082364 -0.476624 -0.331762 0.375157 0.103440 -0.366443 33O 2py -0.004674 -0.064846 0.226171 -0.324508 -0.288857 0.274027 33O 3pz -0.165764 0.129939 0.319219 -0.024882 0.184666 0.231444 33O 3px 0.572035 -0.482636 -0.028291 0.527628 1.062865 -1.584980 33O 3py 0.102091 -0.212689 -0.008307 0.112794 0.577210 -0.539982 33O 1dz2 0.003175 0.003724 0.007636 -0.016533 -0.001388 0.002197 33O 1dxz -0.006562 0.008553 0.009664 -0.010542 0.002024 0.003873 33O 1dyz -0.005824 0.006065 -0.009028 0.005757 -0.012229 0.002409 33O 1dx2y2 0.000601 -0.013489 -0.007246 0.001124 0.003298 -0.002355 33O 1dxy -0.002251 -0.001771 0.010650 -0.008091 0.001669 0.004386 33O 2dz2 -0.131270 -0.006110 -0.221736 0.198234 -0.207925 0.042398 33O 2dxz 0.136583 -0.074759 0.008121 0.025704 0.137676 -0.140479 33O 2dyz 0.003392 -0.015040 0.092224 -0.171378 -0.024676 0.108193 33O 2dx2y2 -0.015237 0.065804 0.099005 -0.108369 0.031472 0.065504 33O 2dxy -0.033170 0.055791 -0.125348 0.188954 -0.018274 -0.034695 33O 1f0 0.018087 -0.010289 0.027025 -0.031123 0.017668 -0.009573 33O 1f+1 -0.019270 -0.017568 -0.020405 0.015928 -0.008107 -0.006336 33O 1f-1 -0.000875 -0.001783 -0.018408 0.016772 -0.019193 -0.003024 33O 1f+2 0.005581 0.029998 0.020351 -0.014714 -0.012295 0.019274 33O 1f-2 -0.001567 -0.007399 0.010605 -0.002756 0.002380 -0.000649 33O 1f+3 -0.023473 0.006616 0.003422 -0.026007 -0.004501 0.020134 33O 1f-3 -0.003402 0.002224 -0.008051 0.012801 -0.021057 0.006428 34O 1s -0.001032 0.013794 -0.003772 0.022284 -0.010785 0.029836 34O 2s -0.004100 0.050700 -0.010464 0.076559 -0.035706 0.103056 34O 3s 0.047073 -0.488453 0.016552 -0.538192 0.214247 -0.753174 34O 4s -0.215196 1.580903 0.281868 0.778445 -0.129067 1.338782 34O 5s 0.376399 -1.499939 -0.264914 -4.291695 1.681492 -5.503848 34O 1pz 0.051367 0.074051 -0.058946 0.082984 -0.063381 0.061946 34O 1px -0.013215 0.098231 0.057734 0.094446 -0.003192 0.079117 34O 1py 0.105774 -0.179523 -0.200000 -0.200339 -0.078990 -0.087553 34O 2pz -0.146077 -0.230584 0.203670 -0.189444 0.248569 -0.189805 34O 2px -0.018556 0.140968 0.109657 -0.679996 0.383517 -0.653588 34O 2py -0.281180 0.403581 0.511434 0.691775 0.179225 0.356102 34O 3pz 0.043966 0.134931 0.053805 0.730039 -0.187664 0.716474 34O 3px -0.015993 -0.262866 0.109152 -0.829328 0.367272 -1.428133 34O 3py 0.313499 -0.275188 -0.284579 -0.736797 0.260319 -0.579912 34O 1dz2 -0.004967 0.007880 0.003640 -0.002201 -0.003876 -0.002106 34O 1dxz 0.007243 0.004037 -0.012620 -0.007724 -0.007890 0.002997 34O 1dyz -0.001528 0.003419 0.005175 0.009961 0.002275 0.005289 34O 1dx2y2 0.001673 -0.004964 -0.016142 0.001687 -0.017761 0.004346 34O 1dxy 0.002608 -0.002706 -0.000894 0.006305 -0.006742 0.000247 34O 2dz2 -0.014325 0.039906 -0.006018 0.085097 -0.044399 0.098387 34O 2dxz -0.050938 -0.066246 0.170577 0.014410 0.211196 -0.051132 34O 2dyz 0.026230 0.004108 -0.054567 0.009560 -0.082733 0.073964 34O 2dx2y2 -0.049427 0.010020 0.150858 -0.027184 0.165622 -0.113043 34O 2dxy -0.117635 0.133783 0.226301 0.244505 0.148378 0.098802 34O 1f0 -0.004402 0.003391 0.013003 -0.009722 0.011997 -0.014288 34O 1f+1 0.000427 -0.004316 -0.021989 0.003780 -0.037398 0.018113 34O 1f-1 -0.013558 0.015987 0.015370 -0.004877 0.006809 0.003715 34O 1f+2 -0.003004 0.007642 0.002479 0.019208 0.005514 0.010020 34O 1f-2 -0.018374 0.009912 0.032992 0.025600 0.024073 -0.000777 34O 1f+3 -0.006116 -0.010233 0.013465 0.025713 0.012802 0.023986 34O 1f-3 -0.013491 0.025572 0.013115 0.000598 0.004948 -0.004206 35O 1s 0.022206 -0.012022 0.005893 0.007822 0.020319 -0.028010 35O 2s 0.072029 -0.044771 0.019831 0.028079 0.069467 -0.097025 35O 3s -0.443241 0.441069 -0.112076 -0.242695 -0.472607 0.731613 35O 4s 0.442670 -1.419586 -0.064254 0.688052 0.574755 -1.418672 35O 5s -1.984614 1.474699 -0.863337 -1.492116 -3.889289 5.244173 35O 1pz -0.043591 -0.183984 0.076250 0.018467 0.168472 -0.058129 35O 1px -0.071844 -0.066946 0.027652 0.015326 0.052299 -0.058766 35O 1py -0.110160 -0.156108 -0.110343 0.135162 0.081836 -0.074717 35O 2pz 0.059082 0.465585 -0.241898 -0.019934 -0.557259 0.214633 35O 2px -0.304030 -0.180514 -0.320649 0.043229 -0.585222 0.442562 35O 2py 0.098244 0.248063 0.226326 -0.432303 -0.410028 0.352423 35O 3pz 0.011045 -0.253679 0.310269 0.348597 0.820204 -0.669479 35O 3px -0.851425 0.303631 -0.071009 -0.278167 -0.818655 1.450705 35O 3py -0.355800 -0.143742 -0.011613 0.025873 0.215089 0.074863 35O 1dz2 -0.010321 -0.006294 0.000349 -0.009824 -0.002385 0.000586 35O 1dxz 0.006411 -0.003165 0.006755 -0.009471 -0.003225 0.002904 35O 1dyz -0.001529 0.004699 -0.003093 0.001086 -0.011717 0.004520 35O 1dx2y2 0.017088 0.009083 0.010387 -0.012301 0.008606 -0.003912 35O 1dxy 0.007282 0.002929 -0.006401 0.002238 -0.001531 -0.001016 35O 2dz2 0.089419 0.011079 -0.061066 0.067863 0.007754 -0.075859 35O 2dxz -0.017785 0.125348 -0.103597 0.097494 -0.165952 0.010819 35O 2dyz 0.004884 0.066563 -0.040909 -0.010193 -0.098561 0.050414 35O 2dx2y2 -0.220621 -0.046967 -0.171664 0.185853 -0.086417 0.072699 35O 2dxy -0.006902 0.053708 0.126153 -0.222787 -0.064117 0.104611 35O 1f0 0.002769 0.010915 0.012052 -0.005709 -0.000534 0.000251 35O 1f+1 0.008890 0.003167 0.029067 -0.032701 0.023320 0.000710 35O 1f-1 0.011908 0.016094 0.024362 -0.019172 0.011817 0.000431 35O 1f+2 0.010908 -0.017508 0.016407 -0.015751 0.023158 -0.009520 35O 1f-2 0.016054 0.003890 -0.000287 0.014513 -0.016274 0.004765 35O 1f+3 -0.003572 -0.011079 -0.013723 0.010812 0.015955 -0.011201 35O 1f-3 0.028614 0.019370 0.003086 0.018898 0.009069 -0.020885 528 529 530 531 532 533 3.66347 3.66427 3.66503 3.71065 3.72331 3.72660 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.001057 -0.004877 -0.000825 0.000591 0.000361 -0.002415 0Cu 2s 0.000465 -0.003135 -0.000684 0.004779 -0.000440 -0.001289 0Cu 3s 0.015261 -0.072141 -0.012442 0.015949 0.004389 -0.035159 0Cu 4s -0.019423 0.098343 0.019754 -0.074112 0.012819 0.054095 0Cu 5s 0.034979 0.006096 -0.166904 0.661020 -0.029966 -0.909717 0Cu 6s 0.021166 -0.076659 0.025591 0.043603 -0.308385 0.029894 0Cu 1pz 0.002033 -0.000262 -0.007772 0.007803 -0.003480 0.001996 0Cu 1px 0.001170 -0.001713 -0.002467 -0.022465 0.005090 -0.005753 0Cu 1py 0.001090 0.005686 -0.000676 -0.001393 -0.004084 -0.005611 0Cu 2pz -0.007186 -0.000218 0.030804 -0.032483 0.012616 -0.009334 0Cu 2px -0.004800 0.005674 0.010343 0.093072 -0.018104 0.026124 0Cu 2py -0.003798 -0.021944 0.001060 0.005617 0.015884 0.023085 0Cu 3pz -0.000587 0.015891 -0.043697 0.068904 -0.011506 0.028825 0Cu 3px 0.008278 0.004092 -0.021883 -0.196180 0.007997 -0.079277 0Cu 3py 0.001492 0.021898 0.017885 -0.010682 -0.027760 -0.051339 0Cu 1dz2 -0.149273 -0.027364 -0.185518 -0.043462 0.050424 0.054190 0Cu 1dxz -0.165632 0.013263 0.112343 -0.016773 -0.005825 0.025533 0Cu 1dyz 0.072018 0.085910 0.063375 -0.000103 0.065520 0.000338 0Cu 1dx2y2 -0.173583 0.052569 -0.036226 0.036950 -0.026055 -0.036839 0Cu 1dxy 0.006670 -0.190145 0.063642 0.026608 -0.200478 -0.032428 0Cu 2dz2 0.242913 0.042950 0.293571 0.065449 -0.073918 -0.078714 0Cu 2dxz 0.256098 -0.018029 -0.172653 0.020027 0.015502 -0.028950 0Cu 2dyz -0.087965 -0.125559 -0.087413 0.001081 -0.100827 0.001841 0Cu 2dx2y2 0.275202 -0.079833 0.055911 -0.049184 0.031778 0.042102 0Cu 2dxy -0.002032 0.297386 -0.091753 -0.038528 0.314407 0.046351 0Cu 3dz2 -0.222116 -0.018960 -0.233100 -0.010720 -0.014490 0.007542 0Cu 3dxz -0.155509 0.008834 0.118480 0.049375 -0.077425 -0.058749 0Cu 3dyz -0.178591 0.087644 -0.037088 -0.011770 0.023948 -0.009667 0Cu 3dx2y2 -0.209913 0.060195 -0.020773 -0.055809 0.078201 0.078532 0Cu 3dxy -0.083602 -0.207152 0.033882 -0.008491 -0.187103 0.003086 0Cu 4pz 0.298929 -0.310851 -0.432782 -0.119746 0.038755 -0.116852 0Cu 4px 0.049874 -0.269958 -0.000315 0.442530 0.133549 0.563259 0Cu 4py 0.056291 0.526403 -0.380970 0.052214 0.153461 0.345006 0Cu 4dz2 0.098726 -0.066333 0.019742 0.100759 -0.589465 -0.569351 0Cu 4dxz -0.023578 0.121871 -0.079734 0.137047 -0.634769 -0.552482 0Cu 4dyz 0.260882 -0.115625 0.288991 0.042007 -0.246158 -0.257487 0Cu 4dx2y2 -0.031997 -0.056182 0.081462 -0.301385 0.868190 0.785575 0Cu 4dxy 0.013354 -0.129319 0.186744 -0.130032 0.295178 0.168080 0Cu 1f0 0.001775 -0.005592 0.000447 -0.001263 -0.005822 -0.005608 0Cu 1f+1 -0.000939 0.001583 0.001670 0.001159 0.003465 0.003611 0Cu 1f-1 -0.004738 -0.003369 0.010965 0.000054 0.001418 -0.001353 0Cu 1f+2 0.004200 -0.011604 -0.003798 0.003652 0.008459 0.006056 0Cu 1f-2 -0.003467 -0.007226 0.005345 0.000843 0.003950 0.001295 0Cu 1f+3 -0.001516 0.004147 0.000900 0.003112 0.008810 0.007710 0Cu 1f-3 -0.000502 -0.002102 0.003551 0.000975 0.005005 0.003177 1Cu 1s 0.001349 -0.004909 -0.000729 -0.000642 -0.000218 -0.002450 1Cu 2s 0.001175 -0.003080 -0.000546 -0.004619 0.000223 -0.001179 1Cu 3s 0.020463 -0.072489 -0.010892 -0.016399 -0.002774 -0.035481 1Cu 4s -0.031525 0.098202 0.017132 0.073000 -0.012947 0.053235 1Cu 5s 0.115197 0.020753 -0.153470 -0.641519 0.047892 -0.904078 1Cu 6s -0.007956 -0.084291 0.004627 -0.047456 0.311445 0.037270 1Cu 1pz -0.005069 -0.000196 0.006273 0.007762 -0.003635 -0.001933 1Cu 1px -0.001529 0.001884 0.001257 -0.022238 0.005075 0.005838 1Cu 1py 0.001598 -0.004819 0.002055 -0.001356 -0.004952 0.005297 1Cu 2pz 0.020202 0.002309 -0.024327 -0.032384 0.013336 0.009091 1Cu 2px 0.006026 -0.006425 -0.005428 0.092242 -0.017995 -0.026385 1Cu 2py -0.007125 0.018281 -0.006672 0.005435 0.019510 -0.021889 1Cu 3pz -0.030361 -0.021793 0.028182 0.069522 -0.014056 -0.028417 1Cu 3px -0.009124 -0.001903 0.012129 -0.195207 0.007154 0.078908 1Cu 3py 0.020452 -0.013934 -0.006815 -0.009910 -0.035639 0.049505 1Cu 1dz2 0.243946 0.042774 0.007211 0.047196 -0.054774 0.058611 1Cu 1dxz 0.004601 0.042631 0.203195 0.012739 0.006260 0.019533 1Cu 1dyz -0.121709 0.055255 -0.030047 0.001518 -0.067657 -0.003755 1Cu 1dx2y2 0.115947 0.106058 0.111775 -0.042282 0.028831 -0.039469 1Cu 1dxy 0.001681 -0.202161 0.056029 -0.031034 0.206588 -0.025720 1Cu 2dz2 -0.391907 -0.069728 -0.015636 -0.071925 0.081561 -0.086712 1Cu 2dxz -0.008170 -0.064300 -0.316658 -0.013886 -0.016403 -0.019976 1Cu 2dyz 0.165857 -0.087382 0.034763 -0.003384 0.105237 0.008195 1Cu 2dx2y2 -0.184104 -0.166290 -0.179904 0.058447 -0.036264 0.047414 1Cu 2dxy -0.013310 0.315764 -0.090232 0.045907 -0.326746 0.036278 1Cu 3dz2 0.327933 0.073881 0.026952 0.016864 0.007681 0.015522 1Cu 3dxz -0.007425 0.037293 0.208104 -0.052257 0.080964 -0.062227 1Cu 3dyz 0.096614 0.139838 0.095387 0.012401 -0.029778 -0.015959 1Cu 3dx2y2 0.123459 0.128564 0.153689 0.045895 -0.076625 0.069324 1Cu 3dxy 0.080359 -0.200251 0.113275 0.001419 0.198663 0.006615 1Cu 4pz -0.239536 0.309691 0.428616 -0.135012 0.065877 0.116713 1Cu 4px -0.045393 0.249068 0.014451 0.439605 0.154440 -0.558874 1Cu 4py -0.123806 -0.512753 0.345686 0.042568 0.170636 -0.334245 1Cu 4dz2 -0.044441 -0.103824 -0.056438 -0.096262 0.616391 -0.567373 1Cu 4dxz 0.041525 0.116001 -0.043790 -0.134620 0.652675 -0.531238 1Cu 4dyz -0.326717 -0.224678 -0.002448 -0.040923 0.287359 -0.280483 1Cu 4dx2y2 -0.030592 -0.043623 0.082094 0.296949 -0.886802 0.762726 1Cu 4dxy -0.116694 -0.140436 0.128781 0.128069 -0.289202 0.149589 1Cu 1f0 -0.000066 0.006386 0.000207 -0.001447 -0.006113 0.005721 1Cu 1f+1 0.000916 -0.001397 -0.001229 0.001289 0.003404 -0.003553 1Cu 1f-1 0.005235 0.003271 -0.011086 0.000397 0.000806 0.001426 1Cu 1f+2 -0.003691 0.011687 0.003901 0.003729 0.009133 -0.005818 1Cu 1f-2 0.000099 0.006433 -0.007173 0.001154 0.004079 -0.001257 1Cu 1f+3 0.000879 -0.004398 -0.000934 0.003391 0.008848 -0.007578 1Cu 1f-3 0.001927 0.002048 -0.002540 0.001145 0.005212 -0.003144 2C 1s 0.000082 -0.000241 0.000169 0.000132 0.000417 -0.000806 2C 2s -0.000145 -0.000773 0.000787 0.000876 0.000168 -0.001870 2C 3s -0.000678 0.024691 -0.007316 -0.042263 0.136454 0.040579 2C 4s 0.012447 -0.087640 0.043439 0.192438 -0.775276 -0.005469 2C 5s 0.065423 0.458267 -0.038842 -0.324170 0.116406 -0.084032 2C 1pz 0.036497 0.014133 -0.024354 -0.037806 0.043222 0.033362 2C 1px -0.112924 -0.000132 0.068999 0.063963 0.000017 -0.003639 2C 1py -0.044567 0.011554 0.026977 0.021052 0.020701 0.008939 2C 2pz 0.294582 -0.080774 -0.019343 -0.026968 -0.353122 0.037681 2C 2px -0.644080 -0.145360 0.111264 0.357548 0.017253 -0.224871 2C 2py -0.220877 -0.069999 0.080316 0.187418 -0.231039 0.052996 2C 3pz -0.036342 0.095988 0.034257 -0.048438 0.017551 -0.069094 2C 3px 0.178114 0.026298 -0.169339 -0.059904 -0.168019 0.046976 2C 3py 0.076330 0.053148 -0.059449 -0.060164 -0.074345 0.003676 2C 1dz2 -0.026886 0.010210 -0.032353 0.026865 -0.006759 0.018666 2C 1dxz -0.045776 0.030268 0.116883 0.009354 0.010178 0.017741 2C 1dyz -0.098698 -0.011065 0.040808 0.037009 0.056778 0.010352 2C 1dx2y2 -0.153812 -0.029334 0.070995 0.083748 -0.009582 -0.044059 2C 1dxy 0.301948 0.042858 -0.067292 -0.186480 0.012133 0.068631 2C 2dz2 0.088291 -0.017424 0.088895 -0.007646 -0.088943 0.013172 2C 2dxz 0.039040 -0.076291 -0.221615 -0.003079 -0.039534 -0.010573 2C 2dyz -0.050804 -0.062556 0.043933 0.088856 -0.161213 -0.052616 2C 2dx2y2 -0.073535 0.020703 0.040572 0.034934 0.060334 -0.059703 2C 2dxy 0.105571 -0.072659 -0.216886 -0.037507 -0.030186 -0.056616 2C 1f0 -0.017520 0.031138 0.105155 0.038699 -0.018401 0.025493 2C 1f+1 0.008472 -0.027516 -0.089771 -0.022628 0.010585 -0.020088 2C 1f-1 -0.144041 -0.037454 0.062137 0.127770 -0.075557 -0.024494 2C 1f+2 -0.077030 -0.015721 -0.002476 0.035176 0.029465 -0.010547 2C 1f-2 0.317205 -0.007903 -0.201467 -0.237996 0.045093 0.002683 2C 1f+3 0.242306 -0.012833 -0.102197 -0.168991 0.009322 0.017100 2C 1f-3 -0.040386 0.011722 0.053461 0.019963 -0.027185 0.021579 3C 1s 0.000269 -0.000313 0.000004 -0.000080 0.001482 -0.000960 3C 2s 0.000304 -0.001780 -0.000050 -0.000706 0.004421 -0.001981 3C 3s 0.032247 0.048712 0.013423 0.025453 -0.097947 0.009605 3C 4s -0.169812 -0.242968 -0.026296 -0.106173 0.405636 0.116543 3C 5s 0.235264 -0.129280 0.087433 0.144928 -0.562890 -0.420077 3C 1pz -0.022211 -0.071956 -0.012284 -0.038967 -0.017097 -0.002269 3C 1px 0.040728 0.108285 0.012492 0.075609 -0.011976 0.013334 3C 1py -0.003600 0.007767 -0.010565 0.006973 0.044900 -0.014145 3C 2pz -0.230747 -0.337344 -0.086022 -0.295292 0.049823 0.036884 3C 2px 0.343315 0.393398 0.248821 0.348504 0.198789 0.167418 3C 2py 0.107635 0.078181 0.033302 0.043981 -0.288258 -0.043907 3C 3pz 0.033223 0.105335 0.027883 0.080321 0.007903 -0.013492 3C 3px -0.013167 -0.228527 0.005496 -0.039698 -0.186010 -0.102784 3C 3py -0.048840 -0.017531 -0.012538 -0.025892 0.042727 0.122541 3C 1dz2 0.118181 0.181496 0.071881 0.144700 0.031830 0.019073 3C 1dxz -0.129430 -0.207311 -0.088155 -0.179859 -0.029080 -0.035805 3C 1dyz -0.057933 -0.045927 -0.054066 -0.055933 0.036894 -0.026634 3C 1dx2y2 -0.031191 0.072630 -0.027033 -0.015786 0.019547 -0.027291 3C 1dxy 0.008174 -0.133311 0.013347 -0.028127 -0.004558 -0.020942 3C 2dz2 -0.017816 0.113879 -0.033061 0.018005 -0.067403 0.029636 3C 2dxz -0.007030 -0.173834 0.071455 -0.077138 0.008877 0.033018 3C 2dyz 0.092123 -0.028764 0.075660 0.041503 -0.140808 0.006084 3C 2dx2y2 0.021886 -0.263013 0.041471 -0.075135 -0.131184 -0.026760 3C 2dxy -0.099490 0.097907 -0.100355 -0.027289 -0.095175 -0.026409 3C 1f0 0.064759 0.020577 0.037436 0.073678 -0.030240 0.022994 3C 1f+1 -0.064844 -0.091712 -0.037765 -0.075263 -0.054314 -0.006911 3C 1f-1 -0.098742 -0.227005 -0.030352 -0.188380 0.018057 -0.002812 3C 1f+2 -0.070662 -0.238394 -0.003831 -0.181255 -0.012807 -0.008665 3C 1f-2 0.099451 0.230648 0.031965 0.202888 -0.060137 0.001252 3C 1f+3 0.056863 -0.044552 0.064678 0.006098 0.040232 0.026498 3C 1f-3 -0.009100 -0.154509 0.031885 -0.109644 -0.024709 -0.018010 4C 1s 0.000792 -0.000247 -0.001176 -0.000395 0.001719 -0.001875 4C 2s 0.002719 -0.000506 -0.003457 -0.001295 0.002922 -0.005492 4C 3s -0.004508 -0.079967 0.011786 0.038123 -0.025271 0.006500 4C 4s -0.157458 0.525142 0.083230 -0.155902 0.042542 0.117469 4C 5s -0.220486 0.615695 0.117569 0.072100 -0.082900 0.946204 4C 1pz 0.004822 -0.027900 0.002779 -0.014229 0.003077 -0.003325 4C 1px 0.056699 0.031391 -0.053515 -0.000962 0.024386 -0.025741 4C 1py 0.022213 0.002690 -0.016428 -0.005203 0.000528 -0.002550 4C 2pz 0.309230 0.033268 -0.140376 -0.072578 -0.443204 0.028764 4C 2px -1.151228 -0.064899 0.714197 0.733587 -0.443236 -0.003899 4C 2py -0.234850 -0.039503 0.178823 0.215688 -0.329306 -0.011085 4C 3pz -0.016903 0.756746 0.001078 -0.191819 -0.320751 0.328638 4C 3px -0.012241 0.037390 0.059308 -0.314945 0.685045 0.019751 4C 3py -0.027780 0.469427 0.015348 -0.239409 0.098512 0.199713 4C 1dz2 -0.043460 -0.007772 0.025001 0.039329 0.004924 0.006228 4C 1dxz 0.061486 0.012080 -0.055668 -0.074483 0.029566 0.012511 4C 1dyz -0.017759 -0.012578 0.011318 0.015818 -0.051061 -0.020561 4C 1dx2y2 -0.032596 -0.026025 0.002004 0.004613 -0.033659 -0.025603 4C 1dxy 0.074612 0.015911 -0.017402 -0.025986 -0.010194 -0.007638 4C 2dz2 0.218843 0.081929 0.014075 -0.182059 0.124845 -0.065023 4C 2dxz -0.312677 -0.128477 -0.088968 0.258538 0.039960 -0.239516 4C 2dyz -0.106945 0.081914 0.039310 0.019547 0.196417 -0.028596 4C 2dx2y2 -0.083560 0.087530 0.103023 0.112745 -0.129971 0.145063 4C 2dxy -0.009766 -0.055552 -0.217631 -0.079246 -0.032756 0.012488 4C 1f0 0.054850 0.000809 -0.002765 -0.088602 -0.001045 0.026653 4C 1f+1 -0.051569 -0.017096 -0.018609 0.077177 0.055423 -0.018480 4C 1f-1 -0.121987 0.005130 0.066645 0.073466 0.014269 -0.019943 4C 1f+2 0.102721 0.014431 -0.083471 -0.053225 -0.003363 0.006854 4C 1f-2 0.237763 0.009992 -0.153253 -0.119536 -0.057267 0.025169 4C 1f+3 0.489337 -0.003323 -0.300584 -0.339765 0.104833 0.054791 4C 1f-3 0.254053 0.011573 -0.162124 -0.177771 0.035195 -0.016025 5C 1s 0.000569 0.002828 -0.000033 0.000580 0.000977 -0.001725 5C 2s 0.001868 0.007984 -0.000307 0.002039 0.004075 -0.005242 5C 3s -0.043858 0.000745 -0.010626 -0.019740 -0.005343 0.063884 5C 4s 0.148675 -0.418401 0.030161 -0.040223 -0.224188 -0.229905 5C 5s -0.010229 -0.757374 0.085090 -0.104539 0.119255 0.529586 5C 1pz 0.005635 0.045350 0.004356 0.009876 0.005396 -0.004701 5C 1px -0.004365 -0.058393 -0.029195 0.001514 0.023018 0.020812 5C 1py -0.013802 -0.063252 -0.004049 -0.018989 -0.017962 0.002790 5C 2pz -0.174257 -0.482092 -0.025336 -0.303083 0.266959 0.008246 5C 2px 0.413385 1.073492 0.134401 0.770010 -0.075671 0.063289 5C 2py 0.201813 0.531163 0.045356 0.283236 -0.322228 -0.037213 5C 3pz 0.158635 -0.317660 0.035390 0.114414 -0.447395 -0.149352 5C 3px 0.014760 -0.129360 0.101577 -0.242152 0.450040 -0.031078 5C 3py -0.216128 0.482984 -0.089817 -0.174238 0.480157 0.190897 5C 1dz2 0.033523 0.067720 0.017924 0.058806 -0.003847 -0.002741 5C 1dxz -0.027545 -0.029329 -0.029019 -0.022233 -0.019939 0.013539 5C 1dyz 0.002663 0.010931 0.004385 -0.022337 -0.022992 0.023802 5C 1dx2y2 -0.022414 -0.070565 -0.024644 -0.038800 0.031598 -0.014981 5C 1dxy 0.012734 0.068786 0.000392 0.065204 -0.008214 0.004458 5C 2dz2 -0.074726 0.112285 -0.078507 -0.029625 -0.018013 -0.023779 5C 2dxz 0.045607 -0.150286 0.085524 -0.122343 -0.063872 -0.115384 5C 2dyz 0.055576 0.005639 0.069365 0.087385 0.121183 0.055078 5C 2dx2y2 0.125831 -0.081996 0.175178 0.063255 0.015429 0.195563 5C 2dxy -0.270325 -0.188045 -0.143291 -0.320785 0.090476 -0.001973 5C 1f0 0.145811 0.400541 0.029539 0.313081 -0.003176 0.023284 5C 1f+1 -0.134907 -0.314126 -0.053612 -0.261215 0.020332 -0.039845 5C 1f-1 -0.062520 -0.161404 -0.014419 -0.105405 -0.038051 -0.016929 5C 1f+2 -0.101820 -0.320668 -0.012799 -0.220627 0.020454 -0.023341 5C 1f-2 0.027947 0.045776 0.013753 0.025288 0.047718 0.028183 5C 1f+3 0.026088 -0.000427 0.014335 0.057304 0.007402 0.017363 5C 1f-3 -0.028404 -0.168736 -0.005671 -0.017987 0.014101 0.004936 6C 1s -0.000841 0.002608 -0.000934 -0.000420 -0.000917 -0.001663 6C 2s -0.002255 0.007064 -0.002930 -0.001499 -0.003885 -0.005203 6C 3s 0.012958 0.046297 0.032447 0.008634 0.000970 0.062116 6C 4s 0.079233 -0.630659 -0.066243 0.080844 0.242828 -0.215849 6C 5s 0.156254 -0.708132 0.183917 0.104656 -0.109388 0.522979 6C 1pz 0.019674 -0.038320 0.007631 0.009484 0.005405 0.005157 6C 1px -0.043223 0.051881 0.008603 0.000581 0.022805 -0.019389 6C 1py -0.024320 0.053458 -0.019502 -0.017690 -0.017607 -0.003141 6C 2pz -0.253159 0.378952 -0.205001 -0.293232 0.278515 0.011284 6C 2px 0.643758 -0.915617 0.378045 0.771864 -0.109461 -0.066050 6C 2py 0.264701 -0.400896 0.247648 0.267714 -0.333851 0.003010 6C 3pz -0.029731 0.479041 0.079962 0.095264 -0.487851 0.136845 6C 3px 0.016660 0.215815 -0.063125 -0.250909 0.431982 0.050533 6C 3py 0.041560 -0.743236 -0.055499 -0.147893 0.541777 -0.183455 6C 1dz2 -0.052202 0.050752 -0.021395 -0.056365 0.005986 -0.002642 6C 1dxz 0.046003 -0.018921 0.010625 0.023991 0.018335 0.014601 6C 1dyz -0.001924 0.002242 -0.006840 0.024620 0.022220 0.027200 6C 1dx2y2 0.048225 -0.055458 0.015608 0.038351 -0.033402 -0.017468 6C 1dxy -0.024996 0.061389 -0.021355 -0.064542 0.009892 0.005135 6C 2dz2 0.074135 0.159319 -0.023830 0.024328 0.021170 -0.020149 6C 2dxz -0.057843 -0.154635 0.022790 0.116905 0.055521 -0.106773 6C 2dyz -0.108646 0.012596 0.023170 -0.094993 -0.126263 0.044022 6C 2dx2y2 -0.172792 -0.154461 0.026682 -0.066712 -0.018034 0.191499 6C 2dxy 0.319438 -0.087620 0.164347 0.318559 -0.091690 -0.012366 6C 1f0 0.216976 -0.339680 0.152725 0.308686 -0.015642 -0.023823 6C 1f+1 -0.194186 0.256994 -0.126137 -0.261475 0.031812 0.043584 6C 1f-1 -0.084924 0.141058 -0.065890 -0.106069 -0.033368 0.017270 6C 1f+2 -0.167000 0.277719 -0.112345 -0.218390 0.029004 0.022461 6C 1f-2 0.035866 -0.031452 0.020301 0.023815 0.046267 -0.024220 6C 1f+3 0.025428 0.007713 0.016180 0.055809 0.006796 -0.017763 6C 1f-3 -0.056559 0.151232 -0.049893 -0.016585 0.017825 -0.001463 7C 1s 0.000287 -0.000115 -0.001928 0.000913 -0.001752 -0.001979 7C 2s 0.000591 -0.000332 -0.006265 0.002868 -0.003064 -0.005766 7C 3s 0.023844 -0.085217 0.057584 -0.052739 0.036244 0.005783 7C 4s -0.124974 0.563976 0.013825 0.157407 -0.094477 0.137275 7C 5s -0.172281 0.634734 0.240431 -0.117393 0.003054 0.939320 7C 1pz -0.001029 0.025764 0.010860 -0.020599 0.000865 0.003596 7C 1px 0.000214 -0.023948 0.082779 -0.005387 0.027274 0.027025 7C 1py -0.001762 0.001445 0.034745 -0.008616 0.001369 0.003739 7C 2pz 0.083746 0.071327 0.223749 -0.044831 -0.432368 -0.022039 7C 2px -0.129710 -0.134010 -1.326002 0.764995 -0.463299 -0.000884 7C 2py 0.019561 0.012149 -0.337959 0.231853 -0.336698 0.011808 7C 3pz 0.181714 -0.708272 0.293925 -0.216739 -0.251108 -0.354355 7C 3px 0.052409 -0.029997 -0.010169 -0.315446 0.691367 -0.016547 7C 3py 0.118987 -0.480285 0.160293 -0.254712 0.141873 -0.216026 7C 1dz2 0.006684 0.007394 0.050428 -0.042378 -0.005231 0.005808 7C 1dxz 0.003385 0.005430 -0.087023 0.078136 -0.031429 0.012331 7C 1dyz 0.006829 -0.018024 0.033004 -0.021007 0.052497 -0.019632 7C 1dx2y2 0.022669 -0.009619 0.042753 -0.010594 0.035568 -0.025888 7C 1dxy -0.033818 -0.003038 -0.057403 0.022027 0.010688 -0.008705 7C 2dz2 -0.147160 0.004620 -0.167616 0.184724 -0.109885 -0.062713 7C 2dxz 0.290306 -0.033900 0.191397 -0.252599 -0.043520 -0.239274 7C 2dyz 0.008708 0.138787 0.076419 -0.020318 -0.201784 -0.028295 7C 2dx2y2 -0.058833 0.061310 0.080106 -0.103508 0.113659 0.146239 7C 2dxy 0.185958 -0.025795 -0.151719 0.095476 0.019992 0.017556 7C 1f0 0.029455 0.010354 0.050408 -0.091600 -0.007141 -0.026934 7C 1f+1 -0.044775 -0.011522 -0.016589 0.071504 0.060300 0.018594 7C 1f-1 -0.021178 -0.027417 -0.142237 0.080431 0.017510 0.020151 7C 1f+2 -0.003844 0.002987 0.129020 -0.055086 0.005204 -0.007263 7C 1f-2 0.010168 0.046732 0.275091 -0.124016 -0.058376 -0.028462 7C 1f+3 0.056922 0.084674 0.547452 -0.347016 0.103717 -0.055475 7C 1f-3 0.013360 0.046965 0.294579 -0.186152 0.037115 0.016189 8C 1s 0.000171 -0.000150 -0.000217 0.000032 -0.001457 -0.000995 8C 2s 0.000823 -0.000909 -0.000082 0.000499 -0.004405 -0.002135 8C 3s -0.030721 0.012162 -0.034971 -0.018918 0.097905 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0.002816 -0.003023 -0.032166 0.016306 -0.003510 0.001971 33O 1f+2 -0.004156 -0.006970 0.018905 -0.009012 -0.000810 -0.004087 33O 1f-2 -0.005511 0.002391 0.036976 -0.019240 0.005579 0.001562 33O 1f+3 -0.006224 0.000831 -0.004939 0.007893 0.000697 0.002535 33O 1f-3 0.014140 0.003616 0.022685 -0.013070 -0.007654 -0.009297 34O 1s -0.001407 0.000372 0.003868 0.001961 0.000276 -0.002414 34O 2s -0.005214 0.001829 0.013196 0.007052 0.001626 -0.008819 34O 3s 0.014594 0.005458 -0.115663 -0.101050 -0.014137 0.084791 34O 4s 0.143644 -0.080898 0.237034 0.417092 0.023741 -0.264309 34O 5s 0.416683 -0.109557 0.183745 0.278688 -0.269964 0.169674 34O 1pz -0.037982 0.097363 -0.004796 -0.095196 0.017595 0.024502 34O 1px -0.005550 0.028192 -0.015182 -0.024291 0.021626 -0.016200 34O 1py 0.023789 -0.076501 0.036262 0.058137 -0.006922 -0.022222 34O 2pz 0.177951 -0.368078 0.068875 0.326528 -0.056950 -0.067551 34O 2px 0.202165 -0.169082 0.126250 0.312467 -0.087040 -0.025505 34O 2py -0.097209 0.265279 -0.118178 -0.175723 0.048594 0.062290 34O 3pz -0.230869 0.093115 -0.043094 -0.129834 0.179759 -0.027362 34O 3px 0.165965 0.173674 -0.024766 -0.128717 0.117151 -0.056000 34O 3py 0.137420 -0.303738 0.203362 0.295537 -0.252148 0.040179 34O 1dz2 0.005845 0.001044 -0.000950 -0.004840 -0.002549 0.002878 34O 1dxz -0.012023 0.025224 -0.005935 -0.012353 -0.001383 0.000570 34O 1dyz -0.010540 0.003541 -0.002869 -0.004252 0.004988 -0.001758 34O 1dx2y2 0.001605 0.000091 -0.000932 -0.000254 0.001708 -0.003742 34O 1dxy 0.000802 -0.012443 0.002016 -0.006139 0.000988 0.001975 34O 2dz2 -0.031843 0.071033 -0.035499 -0.094620 -0.002535 0.020993 34O 2dxz 0.160500 -0.260900 0.132062 0.242651 -0.004991 -0.043625 34O 2dyz -0.089717 0.117100 -0.058482 -0.080728 0.021072 0.001176 34O 2dx2y2 0.000592 0.096273 0.001786 0.014863 0.021501 -0.018370 34O 2dxy -0.029325 0.095585 -0.043612 -0.042831 0.010104 0.021849 34O 1f0 0.016616 -0.021136 0.010188 0.015403 0.009530 -0.007132 34O 1f+1 0.023948 -0.020580 0.013370 0.022072 -0.000737 -0.001415 34O 1f-1 -0.018921 0.022248 -0.018126 -0.020746 -0.002268 0.000997 34O 1f+2 -0.015259 0.022751 -0.006289 -0.019951 0.002278 -0.000833 34O 1f-2 0.001780 -0.028998 0.002050 0.014155 -0.007691 0.002237 34O 1f+3 -0.035397 0.047817 -0.018804 -0.039187 0.005908 0.006590 34O 1f-3 0.019968 -0.006326 0.009303 0.021732 -0.002628 -0.003162 35O 1s -0.003530 -0.002845 0.007480 0.002060 0.009387 -0.005676 35O 2s -0.012160 -0.009953 0.024977 0.008349 0.031474 -0.020468 35O 3s 0.100622 0.088365 -0.126878 -0.122697 -0.213007 0.180778 35O 4s -0.255887 -0.161310 0.023353 0.470795 0.293675 -0.458148 35O 5s 0.211683 -0.387530 -1.194322 0.113451 -0.914271 0.458657 35O 1pz -0.033215 0.034356 0.066210 -0.038480 0.024348 0.055432 35O 1px -0.004915 0.018596 -0.022491 0.025520 0.033494 -0.067610 35O 1py -0.029894 0.005197 0.086205 -0.063694 0.077055 -0.030083 35O 2pz 0.110253 -0.097974 -0.271370 0.107682 -0.109039 -0.142519 35O 2px -0.030008 -0.088598 -0.199312 0.133651 -0.229600 0.114891 35O 2py 0.031542 -0.064258 -0.523449 0.348690 -0.300855 0.068576 35O 3pz -0.054768 0.142577 0.392915 -0.193821 0.374503 -0.128988 35O 3px -0.126026 -0.143838 -0.273701 -0.068866 0.041104 -0.255358 35O 3py 0.029448 -0.056726 0.091576 -0.033188 0.374559 -0.261967 35O 1dz2 0.004090 -0.000473 -0.005517 0.003081 -0.007501 0.005372 35O 1dxz -0.001187 0.000789 0.017633 0.002897 0.003449 -0.001200 35O 1dyz -0.008174 0.001479 -0.003418 0.003151 -0.007890 0.004867 35O 1dx2y2 0.001739 -0.001892 -0.019614 0.012196 0.002790 0.002553 35O 1dxy 0.000928 0.000192 0.020771 -0.004789 0.005309 -0.002437 35O 2dz2 0.035903 0.011410 -0.052459 0.011354 0.007859 0.014063 35O 2dxz 0.044251 -0.015185 -0.072591 0.028027 -0.003030 -0.046784 35O 2dyz -0.006377 -0.028867 -0.163482 0.050252 -0.048620 -0.006874 35O 2dx2y2 0.023440 0.036054 0.194818 -0.112348 0.030748 -0.010592 35O 2dxy -0.028845 -0.070464 -0.284675 0.208255 -0.074705 0.011418 35O 1f0 0.016182 0.010412 0.022708 -0.019004 -0.006174 -0.003000 35O 1f+1 0.007947 0.009012 0.072103 -0.043122 0.006629 0.002786 35O 1f-1 0.005471 0.004006 0.017509 -0.008345 -0.008713 0.007662 35O 1f+2 0.010256 0.005482 0.007783 -0.001924 -0.000740 -0.002364 35O 1f-2 -0.008191 0.005487 0.030780 -0.012083 0.002889 0.003467 35O 1f+3 0.002790 0.003528 0.040836 -0.021314 0.008684 -0.001023 35O 1f-3 -0.010857 -0.004126 -0.018965 0.013871 0.003361 0.007853 534 535 536 537 538 539 3.77127 3.77393 3.77727 3.78435 3.78861 3.79395 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.015004 -0.002427 0.001207 -0.003889 0.003748 -0.003526 0Cu 2s -0.010735 -0.002206 0.000892 -0.001335 0.002724 0.000498 0Cu 3s -0.223771 -0.036972 0.018063 -0.055688 0.055966 -0.047559 0Cu 4s 0.319756 0.057805 -0.025091 0.058768 -0.080828 0.038890 0Cu 5s -0.548022 -0.134085 -0.044129 0.144917 0.194714 0.470513 0Cu 6s -0.068600 -0.039343 -0.007592 0.051823 -0.029521 0.101947 0Cu 1pz -0.002551 0.000491 0.002941 0.001821 -0.001297 0.005784 0Cu 1px 0.002893 0.005734 0.001691 -0.013659 -0.001096 -0.012590 0Cu 1py -0.005041 -0.001800 -0.003029 -0.004736 -0.000590 -0.000855 0Cu 2pz 0.012769 -0.001003 -0.012051 -0.007275 0.005831 -0.024026 0Cu 2px -0.011742 -0.023308 -0.007111 0.055518 0.004729 0.052598 0Cu 2py 0.021255 0.006105 0.014247 0.019322 0.002575 0.003484 0Cu 3pz -0.053694 -0.013520 0.025802 0.013070 -0.017457 0.050656 0Cu 3px 0.020729 0.042675 0.017558 -0.108333 -0.011429 -0.115029 0Cu 3py -0.053932 0.002433 -0.052283 -0.032227 -0.006697 -0.009572 0Cu 1dz2 0.057503 -0.144577 -0.186317 0.013138 0.331450 -0.050500 0Cu 1dxz -0.080431 0.249251 0.261730 -0.086057 0.158043 0.036473 0Cu 1dyz 0.044342 0.038980 0.092541 0.094517 -0.194435 -0.043310 0Cu 1dx2y2 -0.065759 0.089816 0.119402 0.143250 0.281073 0.009184 0Cu 1dxy -0.157276 -0.015335 -0.079152 -0.318537 -0.004686 0.159451 0Cu 2dz2 -0.091684 0.233966 0.304991 -0.021001 -0.548687 0.080120 0Cu 2dxz 0.134519 -0.401084 -0.424182 0.135463 -0.260539 -0.060459 0Cu 2dyz -0.073398 -0.059016 -0.147560 -0.147336 0.313567 0.068293 0Cu 2dx2y2 0.100739 -0.144596 -0.194875 -0.226540 -0.460975 -0.013228 0Cu 2dxy 0.254724 0.024850 0.129655 0.520559 0.005716 -0.259186 0Cu 3dz2 0.063744 -0.184231 -0.242871 0.014713 0.403140 -0.047190 0Cu 3dxz -0.150976 0.287806 0.320867 -0.061262 0.202669 0.051807 0Cu 3dyz 0.049805 0.017570 0.101070 0.061259 -0.258272 -0.035224 0Cu 3dx2y2 -0.031959 0.107539 0.161541 0.115977 0.323468 -0.001867 0Cu 3dxy -0.184219 -0.005529 -0.118798 -0.431424 -0.025984 0.201302 0Cu 4pz 0.615239 0.418289 -0.080040 -0.061935 0.113704 -0.052970 0Cu 4px 0.075739 0.058681 -0.102043 0.274725 0.023885 0.223410 0Cu 4py 0.386403 -0.272583 0.580183 -0.287542 0.022232 0.172666 0Cu 4dz2 -0.042448 0.152589 0.099648 0.154286 0.130423 -0.260817 0Cu 4dxz -0.195613 -0.062211 -0.144363 0.141849 -0.020565 -0.366902 0Cu 4dyz -0.076689 0.290048 0.362757 0.096573 0.560560 -0.029894 0Cu 4dx2y2 0.179257 -0.031138 0.116982 -0.313924 -0.129326 0.544618 0Cu 4dxy 0.097659 0.166271 0.062433 -0.019547 0.147592 0.124290 0Cu 1f0 -0.000284 0.006430 -0.007328 0.002305 0.000376 -0.003004 0Cu 1f+1 -0.003227 -0.001389 -0.003474 -0.001495 -0.000223 0.001422 0Cu 1f-1 -0.013381 -0.002177 -0.005163 0.003878 -0.002822 -0.001790 0Cu 1f+2 0.004574 0.007824 -0.001906 0.000855 0.001439 0.002871 0Cu 1f-2 -0.004016 0.003138 -0.006792 0.003281 0.001171 -0.000593 0Cu 1f+3 -0.005848 -0.005796 0.004095 -0.003569 0.000061 0.004405 0Cu 1f-3 0.001063 0.000073 -0.002407 0.002448 0.000412 0.000131 1Cu 1s -0.015418 -0.002670 0.001024 0.000970 0.004009 0.003409 1Cu 2s -0.011069 -0.001724 0.001163 -0.000577 0.002870 -0.000303 1Cu 3s -0.230048 -0.039532 0.015984 0.012434 0.059802 0.046268 1Cu 4s 0.327481 0.053338 -0.026997 0.001443 -0.085024 -0.039412 1Cu 5s -0.554842 0.010473 0.033580 -0.245422 0.191746 -0.449879 1Cu 6s -0.056394 0.017900 0.027915 -0.062022 -0.028093 -0.108729 1Cu 1pz 0.002008 0.004536 -0.000509 0.001866 0.001752 0.006010 1Cu 1px -0.001792 0.004525 0.003780 -0.013767 0.000172 -0.012485 1Cu 1py 0.006162 -0.003054 0.000564 -0.005379 -0.000170 -0.000345 1Cu 2pz -0.010671 -0.018424 0.002704 -0.007712 -0.007660 -0.024944 1Cu 2px 0.007420 -0.018559 -0.015171 0.056063 -0.001013 0.052286 1Cu 2py -0.025814 0.013290 -0.004420 0.021968 0.000524 0.001396 1Cu 3pz 0.051258 0.033838 -0.016832 0.017050 0.020619 0.052088 1Cu 3px -0.013464 0.037542 0.024742 -0.110057 0.004329 -0.115389 1Cu 3py 0.061597 -0.037264 0.034768 -0.036636 0.001594 -0.005676 1Cu 1dz2 0.031965 0.230487 0.007803 -0.047552 0.366144 0.066570 1Cu 1dxz -0.044213 -0.377791 -0.070065 0.066043 0.156598 -0.025679 1Cu 1dyz 0.068083 -0.081395 0.032506 -0.062018 -0.229822 0.033855 1Cu 1dx2y2 -0.018603 -0.176194 -0.019151 -0.184720 0.269036 -0.001293 1Cu 1dxy -0.211950 0.053180 -0.046757 0.294096 0.044825 -0.156982 1Cu 2dz2 -0.050705 -0.378378 -0.011521 0.078137 -0.604579 -0.107555 1Cu 2dxz 0.076002 0.615982 0.112678 -0.102984 -0.259269 0.042753 1Cu 2dyz -0.110920 0.127473 -0.056760 0.095092 0.380581 -0.053393 1Cu 2dx2y2 0.025438 0.287337 0.029427 0.295790 -0.442818 0.000627 1Cu 2dxy 0.346208 -0.088151 0.076756 -0.484476 -0.072254 0.257132 1Cu 3dz2 0.033061 0.305181 0.012387 -0.055581 0.426081 0.068484 1Cu 3dxz -0.101186 -0.471346 -0.076539 0.032068 0.200402 -0.036392 1Cu 3dyz 0.068545 -0.071438 0.069367 -0.018450 -0.362830 0.022968 1Cu 3dx2y2 0.013963 -0.222715 -0.008641 -0.163184 0.309080 0.008363 1Cu 3dxy -0.263631 0.080572 -0.078140 0.413423 0.015143 -0.204153 1Cu 4pz -0.627588 0.079326 0.337589 -0.128964 -0.106174 -0.036252 1Cu 4px -0.105735 -0.053783 0.099349 0.264984 0.008303 0.231478 1Cu 4py -0.320989 0.289470 -0.551823 -0.321306 -0.070705 0.177876 1Cu 4dz2 0.037392 -0.171382 -0.066910 -0.173024 0.097703 0.267911 1Cu 4dxz -0.159062 0.138340 -0.032505 -0.159353 -0.047691 0.369454 1Cu 4dyz 0.013076 -0.504087 -0.060662 -0.168448 0.579345 0.057624 1Cu 4dx2y2 0.084939 -0.055946 0.091416 0.349370 -0.077435 -0.549023 1Cu 4dxy 0.103270 -0.136825 -0.101922 0.015043 0.161371 -0.116672 1Cu 1f0 -0.000768 -0.002892 0.009523 0.002354 0.000013 -0.003229 1Cu 1f+1 0.003898 -0.003318 0.001212 -0.000945 -0.000081 0.001433 1Cu 1f-1 0.013516 -0.003961 0.002093 0.005414 0.002943 -0.002134 1Cu 1f+2 -0.005243 0.002341 0.007588 0.000629 -0.001255 0.003269 1Cu 1f-2 0.003605 -0.003547 0.006655 0.003913 0.000310 -0.000646 1Cu 1f+3 0.007281 0.001345 -0.006446 -0.002599 -0.000609 0.004448 1Cu 1f-3 -0.001231 -0.001931 0.001466 0.002536 -0.000418 0.000318 2C 1s 0.000035 0.005818 0.004096 -0.001398 -0.005543 0.001589 2C 2s 0.000377 0.017537 0.011860 -0.006381 -0.013231 0.005776 2C 3s -0.008327 -0.275832 -0.149881 0.290030 0.004060 -0.163569 2C 4s -0.001664 0.804265 0.362583 -1.271630 0.283596 0.638519 2C 5s -0.193036 -1.092053 -0.532501 0.687670 -1.226217 -0.438164 2C 1pz -0.007072 -0.152385 -0.086219 0.117822 0.041114 -0.079192 2C 1px -0.009891 -0.035793 -0.045889 0.037620 0.011445 0.012223 2C 1py 0.003206 -0.071081 -0.049642 0.045302 0.026149 -0.024379 2C 2pz -0.330042 0.707828 0.295546 -0.605912 -0.205829 0.685904 2C 2px 0.951940 0.094594 0.325151 -0.380747 0.085351 -0.765891 2C 2py 0.304047 0.580735 0.385147 -0.578947 0.052518 0.096464 2C 3pz -0.065370 -0.150590 -0.056040 0.053696 -0.187524 -0.064413 2C 3px 0.005856 0.023213 -0.039468 0.164685 -0.004495 -0.019166 2C 3py 0.006750 -0.134872 -0.078133 -0.035419 -0.301841 0.015427 2C 1dz2 0.157363 -0.036095 0.007350 -0.029691 0.015427 -0.081018 2C 1dxz -0.202389 0.010002 -0.048061 -0.039266 -0.000530 0.172738 2C 1dyz 0.073783 -0.139276 -0.071333 0.133029 0.025262 -0.153389 2C 1dx2y2 0.124374 -0.018494 0.017603 -0.067552 -0.028646 -0.082266 2C 1dxy -0.408854 -0.075008 -0.116503 0.127681 -0.083543 0.258034 2C 2dz2 -0.336767 0.345112 0.102491 -0.184046 -0.119030 0.427269 2C 2dxz 0.552002 0.150446 0.271053 -0.173392 -0.001457 -0.391272 2C 2dyz 0.030414 0.519013 0.298993 -0.418963 -0.105732 0.253847 2C 2dx2y2 -0.033815 -0.122996 -0.085261 0.119163 0.084749 -0.074108 2C 2dxy 0.431036 0.134524 0.216556 -0.145405 0.044863 -0.301311 2C 1f0 -0.221778 0.057999 -0.043619 0.002102 -0.142611 0.246291 2C 1f+1 0.288027 0.140569 0.195917 -0.165533 -0.126237 -0.161934 2C 1f-1 0.043017 0.173297 0.088186 -0.101538 0.010731 0.101732 2C 1f+2 0.077511 -0.117497 -0.043119 0.086401 -0.016326 -0.121559 2C 1f-2 0.061221 -0.025298 0.052396 -0.083841 0.061602 -0.154376 2C 1f+3 -0.128176 0.119636 0.074701 -0.050497 -0.071777 0.056697 2C 1f-3 -0.119045 -0.037719 -0.063852 0.011783 0.011071 0.093206 3C 1s -0.001375 0.001516 0.000342 0.006560 0.006041 -0.002805 3C 2s -0.003528 0.006989 0.002082 0.019780 0.014499 -0.008532 3C 3s 0.045865 -0.322040 -0.141667 -0.286412 -0.026358 0.109340 3C 4s -0.120421 1.468666 0.646587 0.717697 -0.210176 -0.241691 3C 5s 0.031403 -0.838678 -0.294879 -1.066787 1.217518 0.377358 3C 1pz 0.025174 -0.045703 -0.016716 -0.078254 -0.026006 0.023921 3C 1px -0.014178 -0.040132 -0.008756 -0.027057 -0.023339 0.043952 3C 1py -0.039458 0.118437 0.067039 0.180395 0.056083 -0.053954 3C 2pz 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0.366649 -0.131389 -0.075365 0.509523 3C 1f0 0.056006 0.013386 -0.205995 -0.150795 0.000689 -0.049704 3C 1f+1 -0.013652 -0.087458 0.143178 -0.051471 -0.077290 0.125967 3C 1f-1 0.037772 -0.029816 -0.003538 -0.122996 0.092838 -0.010379 3C 1f+2 0.057191 -0.031176 -0.044198 -0.123894 0.061273 -0.065576 3C 1f-2 -0.029519 -0.123504 -0.024662 -0.093472 -0.054529 0.153497 3C 1f+3 0.073495 0.248195 -0.184811 0.019524 0.033206 -0.242251 3C 1f-3 0.121211 0.021271 -0.218144 -0.310482 -0.166520 -0.132282 4C 1s 0.002139 0.009162 0.005763 -0.004062 -0.005856 0.003235 4C 2s 0.004841 0.026481 0.016898 -0.012508 -0.017088 0.009477 4C 3s 0.004631 -0.072482 -0.063873 0.011121 0.259671 -0.017695 4C 4s -0.215549 -0.962620 -0.540423 0.606023 -0.598061 -0.394779 4C 5s 0.159198 0.129138 0.019897 0.055940 -0.831294 -0.000654 4C 1pz -0.040525 0.093556 0.066769 -0.020117 -0.063793 0.044428 4C 1px 0.151324 0.031909 0.038433 0.005615 0.001292 -0.070585 4C 1py 0.044736 0.061087 0.051904 -0.053650 -0.001077 0.015433 4C 2pz 0.221467 0.617030 0.418794 -0.933498 0.087125 0.256926 4C 2px -0.691474 0.120242 -0.339801 -0.072595 0.023040 0.686584 4C 2py -0.199345 0.424000 0.122628 -0.281583 -0.219301 0.315103 4C 3pz -0.121929 -1.194524 -0.657319 0.736334 -1.436052 -0.495450 4C 3px -0.144864 -0.350603 -0.071604 -0.224721 -0.338308 0.131528 4C 3py -0.188935 -0.743993 -0.379659 0.561128 -0.760975 -0.332455 4C 1dz2 -0.022229 -0.031101 -0.021218 0.055882 -0.047107 -0.001167 4C 1dxz 0.071939 -0.008769 0.002748 0.018277 -0.036696 -0.068378 4C 1dyz -0.041121 -0.036258 -0.043103 -0.050397 0.090786 0.027940 4C 1dx2y2 -0.030663 0.048989 0.023116 0.012706 -0.021220 0.002433 4C 1dxy 0.040492 0.020532 0.031414 -0.031124 0.031858 -0.045706 4C 2dz2 -0.365671 -0.185512 -0.203661 0.155978 0.034109 0.261315 4C 2dxz 0.586907 -0.047080 0.138078 -0.045841 0.211961 -0.540600 4C 2dyz 0.079454 -0.219656 -0.082117 0.405207 -0.086223 -0.272768 4C 2dx2y2 0.140991 -0.004681 0.052647 -0.313843 -0.133333 0.015940 4C 2dxy 0.204756 -0.078103 0.027843 -0.007807 -0.094483 -0.228111 4C 1f0 -0.203521 -0.015981 -0.061833 0.040109 0.031882 0.103848 4C 1f+1 0.192583 0.027913 0.050117 0.085183 -0.009900 -0.121290 4C 1f-1 0.135862 -0.092083 -0.028517 -0.008674 0.097186 -0.139727 4C 1f+2 0.181390 0.009785 0.072372 -0.102963 0.075978 -0.127707 4C 1f-2 -0.106768 -0.035248 -0.056648 -0.040744 0.109928 0.145971 4C 1f+3 -0.069394 -0.013311 0.026794 0.148338 -0.128582 -0.046786 4C 1f-3 0.089852 0.014793 0.061653 -0.140118 0.087758 -0.037850 5C 1s -0.001234 0.002411 0.001439 0.011907 0.005737 -0.004377 5C 2s -0.004652 0.008221 0.005145 0.033624 0.017438 -0.012088 5C 3s 0.034599 0.020821 -0.005614 -0.095149 -0.268445 0.026901 5C 4s 0.071630 -0.644590 -0.270831 -1.178505 0.604051 0.453849 5C 5s 0.403073 0.034350 0.036909 -0.036394 0.673376 -0.019320 5C 1pz -0.017027 0.009079 0.083802 0.091742 0.000225 0.000909 5C 1px 0.009909 0.082196 -0.123731 0.005020 0.020501 -0.070778 5C 1py 0.025878 0.006460 -0.036822 -0.133149 -0.064500 0.038172 5C 2pz 0.061444 0.535785 -0.146349 0.109285 0.284517 -0.299722 5C 2px -0.439707 -0.048800 0.733848 0.691766 0.008737 0.401230 5C 2py 0.023924 -1.107982 -0.355679 -0.447053 0.013079 0.252089 5C 3pz 0.098240 -0.575244 -0.271468 -0.657662 0.635814 0.174828 5C 3px 0.199462 -0.287645 0.121387 -0.719356 0.463222 0.353547 5C 3py -0.190980 0.661960 0.250590 1.368735 -1.369623 -0.494894 5C 1dz2 0.010721 -0.001648 0.035854 0.014508 -0.047303 0.036257 5C 1dxz 0.037391 0.023711 -0.044343 -0.064574 -0.035204 -0.020664 5C 1dyz 0.023012 -0.065734 -0.052707 0.031470 0.084695 -0.041436 5C 1dx2y2 -0.014216 0.070298 -0.005281 0.012293 -0.035439 -0.041222 5C 1dxy -0.011223 -0.022735 0.042586 0.076071 0.008935 0.017400 5C 2dz2 -0.046116 -0.173681 0.012994 0.158538 -0.065060 -0.015596 5C 2dxz 0.045013 -0.196638 -0.157152 -0.037995 -0.080567 -0.094746 5C 2dyz 0.012877 0.538985 -0.055538 0.116216 -0.149582 -0.250915 5C 2dx2y2 0.093011 0.374673 -0.191177 0.020370 0.157419 -0.299461 5C 2dxy -0.190395 -0.121988 0.655478 0.298720 0.101543 0.462530 5C 1f0 -0.055833 0.082549 0.005597 0.142435 -0.044749 -0.029002 5C 1f+1 0.031298 0.074192 0.133186 0.010994 -0.060337 0.003245 5C 1f-1 -0.013772 -0.004663 0.166549 0.049022 -0.117038 0.094710 5C 1f+2 0.022565 -0.084196 -0.077880 0.034046 0.183746 -0.041811 5C 1f-2 0.048628 0.168571 -0.139859 -0.062339 -0.007143 -0.177595 5C 1f+3 0.085774 0.103064 -0.278931 -0.100961 -0.066077 -0.163874 5C 1f-3 0.009785 0.170371 -0.029258 -0.041333 -0.050201 -0.004000 6C 1s 0.000943 -0.002569 -0.001297 -0.012249 0.003868 0.004785 6C 2s 0.001770 -0.009200 -0.004479 -0.034859 0.012048 0.013322 6C 3s 0.021051 0.001941 0.000847 0.122448 -0.256150 -0.047771 6C 4s -0.197694 0.559866 0.288234 1.094771 0.817845 -0.395914 6C 5s 0.413538 -0.038288 0.013849 0.009704 0.662609 0.056065 6C 1pz -0.000169 0.072513 -0.036088 0.090548 0.008872 -0.001249 6C 1px -0.013644 -0.057356 0.138181 0.005554 -0.001640 -0.071655 6C 1py -0.006404 -0.029659 0.021216 -0.139847 0.049096 0.041764 6C 2pz -0.154240 0.201213 0.499130 0.140312 -0.173284 -0.299230 6C 2px 0.294327 0.620167 -0.438926 0.709410 -0.050001 0.402742 6C 2py 0.222989 -0.923098 -0.677333 -0.435861 -0.199603 0.246076 6C 3pz 0.079495 -0.526678 -0.262147 -0.577901 -0.772593 0.124136 6C 3px -0.035392 -0.049335 -0.255365 -0.670289 -0.612058 0.320973 6C 3py -0.110359 0.526774 0.295749 1.202228 1.619464 -0.399286 6C 1dz2 0.011100 -0.020953 0.024512 -0.004137 -0.042881 -0.037617 6C 1dxz 0.028875 0.027334 -0.041256 0.070957 -0.031521 0.019189 6C 1dyz 0.015526 0.081417 0.020339 -0.037353 0.081585 0.048285 6C 1dx2y2 -0.004676 -0.037582 -0.062669 -0.011791 -0.049892 0.038763 6C 1dxy -0.002639 -0.019271 0.041423 -0.074103 0.009638 -0.017421 6C 2dz2 -0.039339 0.084301 0.151075 -0.152425 -0.073820 0.010386 6C 2dxz 0.003363 0.251823 0.074345 0.039909 -0.068240 0.094972 6C 2dyz 0.103498 -0.256613 -0.452500 -0.096673 -0.204585 0.231807 6C 2dx2y2 0.154880 -0.051556 -0.418502 -0.024572 0.129652 0.309149 6C 2dxy -0.127618 -0.489969 0.473966 -0.324302 0.049791 -0.450826 6C 1f0 0.025536 0.052673 0.070160 0.132159 0.037447 -0.025100 6C 1f+1 -0.045726 0.142170 -0.020588 0.003802 0.094484 0.001022 6C 1f-1 0.000234 0.126138 -0.100354 0.037625 0.128136 0.094317 6C 1f+2 -0.014466 -0.107370 -0.025980 0.058778 -0.158387 -0.050190 6C 1f-2 -0.056215 -0.023240 0.218758 -0.070113 0.016916 -0.174737 6C 1f+3 -0.069389 -0.184697 0.234907 -0.118747 0.062834 -0.156151 6C 1f-3 -0.022798 0.067356 0.151761 -0.048272 0.062681 -0.000855 7C 1s 0.003193 -0.009294 -0.004194 0.005339 -0.005769 -0.003057 7C 2s 0.007917 -0.027266 -0.012063 0.016020 -0.016728 -0.008964 7C 3s -0.014986 0.082393 0.021499 -0.051011 0.258125 0.018559 7C 4s -0.256750 0.981141 0.494047 -0.549374 -0.613287 0.372382 7C 5s 0.124036 -0.017663 -0.054190 0.072522 -0.845373 -0.067653 7C 1pz 0.022146 0.109528 0.043128 -0.024541 0.070458 0.041505 7C 1px -0.156655 0.026971 -0.003419 -0.014801 -0.012999 -0.063848 7C 1py -0.055385 0.070013 0.021569 -0.062417 -0.007335 0.011650 7C 2pz -0.132011 0.677447 0.270429 -0.950033 -0.200566 0.273100 7C 2px 0.713969 -0.148480 0.300280 0.027129 0.095942 0.647312 7C 2py 0.244935 0.349218 0.274796 -0.269545 0.246218 0.341243 7C 3pz 0.148021 -1.276998 -0.639976 0.571602 1.426547 -0.436282 7C 3px 0.244504 -0.241123 -0.230255 -0.251060 0.311404 0.144777 7C 3py 0.185418 -0.741073 -0.411221 0.479073 0.789243 -0.302153 7C 1dz2 -0.019980 0.034426 0.018891 -0.054213 -0.059422 0.000859 7C 1dxz 0.074424 0.011312 0.013289 -0.000194 -0.029166 0.063933 7C 1dyz -0.061947 0.045714 0.001537 0.028976 0.098147 -0.028465 7C 1dx2y2 -0.019177 -0.047617 -0.026908 -0.014471 -0.028117 -0.003593 7C 1dxy 0.039070 -0.036201 0.000763 0.034130 0.039641 0.040649 7C 2dz2 -0.372458 0.233016 0.005335 -0.224468 0.054513 -0.240215 7C 2dxz 0.593589 -0.020810 0.143020 0.108927 0.187307 0.514801 7C 2dyz 0.142451 0.211645 0.147544 -0.369036 -0.131949 0.274626 7C 2dx2y2 0.074480 -0.019338 0.039740 0.353874 -0.097455 -0.034543 7C 2dxy 0.193327 0.038245 0.087726 0.045655 -0.090001 0.214598 7C 1f0 0.201822 -0.030171 0.034841 0.075422 -0.033728 0.090548 7C 1f+1 -0.219636 0.030395 -0.020893 0.051324 0.031222 -0.114518 7C 1f-1 -0.121477 -0.091929 -0.069534 -0.019405 -0.096126 -0.134362 7C 1f+2 -0.175836 0.047410 -0.037743 -0.123256 -0.099441 -0.123114 7C 1f-2 0.118996 -0.039262 0.017566 -0.005674 -0.135514 0.130093 7C 1f+3 0.057258 0.030699 -0.017507 0.152984 0.110796 -0.038920 7C 1f-3 -0.082398 0.055612 -0.016169 -0.140398 -0.132151 -0.045404 8C 1s -0.000133 -0.001455 -0.001243 -0.007277 0.004959 0.003075 8C 2s 0.000549 -0.006386 -0.004885 -0.021436 0.011004 0.009127 8C 3s -0.047823 0.303888 0.175715 0.287722 0.043114 -0.107247 8C 4s 0.226817 -1.376410 -0.788037 -0.687129 -0.438681 0.215836 8C 5s -0.251581 0.661727 0.402079 0.903118 1.445069 -0.287974 8C 1pz -0.006657 -0.042290 -0.028847 -0.080972 0.014631 0.024512 8C 1px 0.024690 -0.030877 -0.027170 -0.029972 0.008190 0.045254 8C 1py -0.006630 0.126391 0.059979 0.186215 -0.020935 -0.056295 8C 2pz -0.046135 0.645811 -0.162726 0.727787 0.115634 0.057363 8C 2px -0.308457 -0.073337 1.116650 -0.037772 0.074152 -0.888635 8C 2py 0.051156 -0.765102 -0.354667 -0.740584 0.061111 0.116900 8C 3pz 0.000452 0.082866 0.048583 -0.141797 -0.297514 0.044304 8C 3px 0.049997 -0.044115 0.020428 0.010674 -0.123745 0.033637 8C 3py -0.048880 0.058621 0.076175 0.112603 0.235833 -0.031187 8C 1dz2 0.038621 0.128934 -0.230451 0.028279 -0.041696 0.192309 8C 1dxz -0.039504 -0.102123 0.327608 -0.088842 -0.027992 -0.206120 8C 1dyz -0.005630 -0.227952 0.071801 -0.214859 -0.019394 -0.025801 8C 1dx2y2 -0.065773 -0.056396 0.187122 -0.051446 0.053277 -0.130776 8C 1dxy 0.036336 0.033974 -0.170318 -0.026655 -0.010051 0.113405 8C 2dz2 -0.065500 -0.058933 0.276690 0.030424 0.031069 -0.207273 8C 2dxz 0.119852 -0.012555 -0.326355 -0.068874 0.017619 0.274240 8C 2dyz 0.023419 0.509476 -0.032228 0.623871 -0.028007 0.004296 8C 2dx2y2 0.073482 0.384987 -0.185592 0.480792 -0.082297 0.128646 8C 2dxy 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-0.002625 0.015154 0.000327 35O 1dxz -0.019874 -0.000336 -0.001685 0.000921 0.000009 -0.003390 35O 1dyz -0.002569 -0.002619 -0.000423 0.006211 -0.009092 -0.001930 35O 1dx2y2 -0.008293 0.000527 -0.000618 -0.005979 0.007169 -0.002030 35O 1dxy -0.001541 -0.003945 -0.004555 0.007045 0.004018 0.000968 35O 2dz2 0.080235 -0.016966 0.003354 0.046673 0.110853 0.030609 35O 2dxz 0.171370 -0.020948 0.054714 0.099068 0.135961 0.129496 35O 2dyz 0.185635 -0.040707 0.027630 0.064122 0.024658 0.111963 35O 2dx2y2 0.006461 0.008618 0.006322 0.104056 0.110364 -0.026907 35O 2dxy -0.050888 -0.043375 -0.000873 -0.108689 -0.057127 0.015975 35O 1f0 0.034585 0.001849 0.010974 -0.003422 0.019874 0.022297 35O 1f+1 -0.018784 0.014274 -0.002011 -0.019064 -0.008186 -0.017563 35O 1f-1 0.002248 0.006613 0.000100 -0.005950 -0.005770 -0.001481 35O 1f+2 0.028848 -0.024424 0.003101 0.008787 0.003825 0.023983 35O 1f-2 -0.035468 -0.004423 -0.008942 -0.010052 -0.000706 -0.030938 35O 1f+3 0.004192 -0.012849 -0.006784 0.021683 -0.007567 -0.007446 35O 1f-3 -0.038208 0.000100 -0.004512 -0.002001 -0.017846 -0.027018 540 541 542 543 544 545 3.80976 3.81513 3.86060 3.86632 3.87410 3.88872 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.064870 -0.002436 -0.006724 0.037787 -0.000119 0.001620 0Cu 2s 0.047219 -0.001859 -0.005857 0.032165 -0.000075 0.001291 0Cu 3s 0.969033 -0.036524 -0.102066 0.572322 -0.001763 0.024403 0Cu 4s -1.386257 0.053771 0.154931 -0.861821 0.002306 -0.035267 0Cu 5s 2.272649 -0.100962 -0.365074 1.958902 0.002697 0.066701 0Cu 6s 0.106673 -0.022925 0.027479 -0.145571 0.038418 0.001513 0Cu 1pz 0.007082 -0.003690 0.000129 0.011174 -0.001225 0.009561 0Cu 1px -0.013351 0.001801 0.005419 -0.023018 -0.000483 0.003437 0Cu 1py 0.007579 -0.000014 -0.001100 0.005753 0.000041 0.000337 0Cu 2pz -0.030008 0.015271 -0.000875 -0.046410 0.005009 -0.037748 0Cu 2px 0.058338 -0.007500 -0.022474 0.095349 0.001932 -0.013571 0Cu 2py -0.030890 0.000059 0.004717 -0.024391 -0.000123 -0.001168 0Cu 3pz 0.068148 -0.031967 0.005423 0.098471 -0.010076 0.063428 0Cu 3px -0.148791 0.016875 0.047192 -0.198326 -0.003593 0.022674 0Cu 3py 0.060433 -0.001390 -0.011728 0.057553 -0.000072 0.002025 0Cu 1dz2 -0.129218 0.235024 0.045591 -0.047922 -0.289658 -0.109193 0Cu 1dxz -0.165552 0.082138 0.028457 -0.011399 -0.138932 0.103498 0Cu 1dyz -0.027762 -0.163327 -0.001583 -0.020160 0.127176 -0.008406 0Cu 1dx2y2 0.221525 0.112375 0.029818 0.060495 -0.206365 0.024980 0Cu 1dxy 0.111427 0.049653 -0.009115 0.084906 -0.036191 -0.017821 0Cu 2dz2 0.207858 -0.368661 -0.082116 0.073957 0.494063 0.186635 0Cu 2dxz 0.265631 -0.138109 -0.046911 0.013105 0.233594 -0.176214 0Cu 2dyz 0.047126 0.319861 -0.010954 0.030489 -0.200737 0.017732 0Cu 2dx2y2 -0.353197 -0.180421 -0.055103 -0.092244 0.350122 -0.042090 0Cu 2dxy -0.177233 -0.062236 0.009017 -0.140424 0.066697 0.031641 0Cu 3dz2 -0.098338 0.083849 0.077272 -0.000641 -0.443150 -0.172137 0Cu 3dxz -0.132252 0.118411 0.025720 0.053285 -0.177129 0.166271 0Cu 3dyz -0.030920 -0.724318 0.058104 -0.000929 0.020704 -0.033706 0Cu 3dx2y2 0.158364 0.072328 0.074174 -0.020574 -0.294851 0.038390 0Cu 3dxy 0.077918 -0.137659 0.020071 0.079423 -0.107917 -0.034517 0Cu 4pz -0.117935 0.045683 -0.058002 -0.202777 0.026280 -0.046884 0Cu 4px 0.401000 -0.078321 -0.097027 0.344691 0.007348 -0.013738 0Cu 4py -0.084854 0.079651 0.047336 -0.189954 -0.002686 -0.073703 0Cu 4dz2 0.149319 0.085382 -0.038540 0.142633 0.166953 -0.108274 0Cu 4dxz 0.244869 -0.061180 -0.031478 0.258333 0.032887 0.169229 0Cu 4dyz -0.002476 0.521650 -0.058989 0.007982 0.020092 0.059938 0Cu 4dx2y2 -0.539423 0.069398 0.084963 -0.492796 0.127330 0.086544 0Cu 4dxy -0.362297 0.216302 0.016481 -0.223110 0.042191 0.067927 0Cu 1f0 -0.008011 0.001739 -0.000893 0.001095 0.003490 0.001394 0Cu 1f+1 0.007662 -0.001309 -0.001012 0.001072 -0.003319 -0.001638 0Cu 1f-1 0.002861 0.002432 0.000248 0.005019 0.001271 -0.001685 0Cu 1f+2 0.013584 0.000649 -0.001493 0.002074 0.000762 0.003490 0Cu 1f-2 0.005705 -0.008342 -0.000782 0.003134 -0.003144 -0.000003 0Cu 1f+3 0.013512 -0.000609 0.001245 0.002043 0.002272 -0.002073 0Cu 1f-3 0.008206 0.002264 0.000572 -0.000078 0.003290 0.001587 1Cu 1s 0.065797 -0.003378 -0.006910 0.038247 -0.000774 0.000501 1Cu 2s 0.048274 -0.002448 -0.006081 0.033020 -0.000704 0.000470 1Cu 3s 0.983578 -0.050452 -0.104993 0.580088 -0.011799 0.007650 1Cu 4s -1.409471 0.071243 0.159746 -0.876519 0.018306 -0.012568 1Cu 5s 2.299970 -0.103488 -0.372102 1.995941 -0.051856 0.038485 1Cu 6s 0.103084 0.010564 0.027410 -0.151780 -0.031434 -0.010876 1Cu 1pz -0.007177 -0.002665 -0.000087 -0.011231 -0.001059 0.012788 1Cu 1px 0.012741 0.000213 -0.005242 0.022438 -0.001067 0.005637 1Cu 1py -0.007475 0.000938 0.001100 -0.005781 0.000037 0.000228 1Cu 2pz 0.030422 0.010936 0.000721 0.046643 0.004316 -0.051248 1Cu 2px -0.055824 -0.000720 0.021748 -0.092991 0.004346 -0.022756 1Cu 2py 0.030484 -0.003844 -0.004715 0.024504 -0.000117 -0.000684 1Cu 3pz -0.069237 -0.021949 -0.005291 -0.098916 -0.008585 0.092961 1Cu 3px 0.143433 0.000937 -0.045680 0.193674 -0.008552 0.042525 1Cu 3py -0.060002 0.006398 0.011694 -0.057867 0.000030 0.000712 1Cu 1dz2 -0.146497 -0.180516 0.051241 -0.043084 0.277853 0.139707 1Cu 1dxz -0.176277 -0.049340 0.029667 -0.008260 0.133844 -0.146788 1Cu 1dyz -0.015223 0.145497 -0.000393 -0.021614 -0.118886 0.018016 1Cu 1dx2y2 0.208995 -0.101117 0.033065 0.064064 0.195447 -0.031083 1Cu 1dxy 0.102820 -0.057200 -0.008025 0.085028 0.035189 0.025543 1Cu 2dz2 0.235171 0.279366 -0.092884 0.064906 -0.475872 -0.241383 1Cu 2dxz 0.284382 0.084763 -0.048851 0.006910 -0.225610 0.250771 1Cu 2dyz 0.021576 -0.292899 -0.015583 0.031376 0.187078 -0.038824 1Cu 2dx2y2 -0.334024 0.160707 -0.061428 -0.097541 -0.333179 0.052617 1Cu 2dxy -0.165539 0.074176 0.006167 -0.141582 -0.065523 -0.046301 1Cu 3dz2 -0.101503 -0.024123 0.093188 0.012854 0.431222 0.228948 1Cu 3dxz -0.148093 -0.084942 0.025648 0.060842 0.170048 -0.226111 1Cu 3dyz 0.032003 0.700417 0.080372 0.011192 -0.008826 0.075656 1Cu 3dx2y2 0.149871 -0.047640 0.083302 -0.018371 0.286153 -0.048486 1Cu 3dxy 0.085587 0.131420 0.029878 0.084821 0.109503 0.053129 1Cu 4pz 0.126219 0.017317 0.057656 0.201596 0.021470 -0.099403 1Cu 4px -0.389172 -0.040245 0.092284 -0.332781 0.014663 -0.048594 1Cu 4py 0.095474 0.070168 -0.046011 0.191755 -0.003358 -0.070057 1Cu 4dz2 0.151612 -0.092050 -0.043973 0.128980 -0.174548 0.103489 1Cu 4dxz 0.270825 0.030690 -0.038363 0.258472 -0.036599 -0.158749 1Cu 4dyz -0.059261 -0.464641 -0.067351 -0.012543 -0.043342 -0.130710 1Cu 4dx2y2 -0.574227 -0.030878 0.087325 -0.491327 -0.114738 -0.127109 1Cu 4dxy -0.391179 -0.167155 0.014301 -0.226454 -0.044364 -0.104369 1Cu 1f0 0.008083 0.001072 0.001147 -0.000940 0.003627 0.001039 1Cu 1f+1 -0.007784 -0.000893 0.000785 -0.001222 -0.003475 -0.002142 1Cu 1f-1 -0.002848 0.003213 -0.000068 -0.005085 0.001316 -0.000415 1Cu 1f+2 -0.013496 0.001778 0.001682 -0.002146 0.000804 0.002296 1Cu 1f-2 -0.006539 -0.008312 0.000326 -0.003589 -0.003151 -0.000831 1Cu 1f+3 -0.013534 0.000700 -0.001252 -0.002049 0.002457 -0.001628 1Cu 1f-3 -0.008098 0.003156 -0.000295 0.000150 0.003424 0.001607 2C 1s -0.001585 -0.000130 0.005590 0.010798 0.000760 -0.007750 2C 2s -0.006488 -0.000260 0.016885 0.028697 0.002015 -0.021648 2C 3s 0.086573 -0.003955 -0.132133 -0.075319 -0.007244 0.032953 2C 4s 0.043544 -0.009236 -0.354388 -1.237646 -0.060261 1.271301 2C 5s 0.684033 -0.054063 -0.663769 1.119732 0.129193 -1.004698 2C 1pz 0.057164 0.014510 -0.137176 -0.185040 -0.011939 0.132376 2C 1px 0.007354 -0.058273 -0.031370 -0.046565 -0.012127 0.028736 2C 1py 0.019263 -0.013842 -0.073186 -0.110524 -0.005593 0.085801 2C 2pz -0.091973 -0.124734 -0.137654 -0.790490 -0.297108 0.808416 2C 2px 0.407914 0.297645 -0.247278 -0.162074 0.832302 0.493978 2C 2py -0.244220 0.063036 0.349779 0.357628 0.210869 -0.418983 2C 3pz 0.189159 -0.064231 -0.087324 0.379130 0.063817 -0.260585 2C 3px 0.048588 0.151735 0.019986 0.093994 -0.074604 -0.110560 2C 3py 0.068297 0.048652 -0.138609 0.032123 -0.008716 -0.028510 2C 1dz2 -0.024970 0.085545 -0.009211 -0.046023 0.042026 -0.015704 2C 1dxz -0.122145 -0.128851 0.077263 0.070661 -0.078733 -0.124308 2C 1dyz 0.105062 -0.010550 -0.214783 -0.300094 0.063370 0.265997 2C 1dx2y2 0.057179 0.000565 -0.026032 0.011967 0.109276 0.051007 2C 1dxy -0.060732 -0.102276 -0.060629 -0.167655 -0.265292 0.096766 2C 2dz2 -0.148227 -0.209389 0.164534 0.072417 -0.165515 0.002985 2C 2dxz 0.120452 0.362680 0.048410 0.152118 0.292800 -0.039409 2C 2dyz -0.190762 -0.016924 0.330190 0.285310 0.053622 -0.187056 2C 2dx2y2 0.143946 -0.022995 -0.177440 -0.232622 0.043574 0.288979 2C 2dxy 0.112136 0.304204 0.015988 -0.007216 0.147625 0.075225 2C 1f0 -0.112691 -0.170036 0.042253 -0.013050 -0.098495 0.020078 2C 1f+1 -0.042293 0.176066 0.127782 0.199865 0.149597 -0.108911 2C 1f-1 -0.095270 -0.053452 0.183185 0.183026 -0.017191 -0.169594 2C 1f+2 0.119358 0.011701 -0.175914 -0.219841 0.027226 0.216123 2C 1f-2 0.068018 0.202458 -0.051815 -0.025515 0.099500 0.064170 2C 1f+3 -0.059433 0.029941 0.123571 0.209143 0.014681 -0.140487 2C 1f-3 -0.051157 -0.087593 -0.008722 -0.037216 -0.047567 -0.000987 3C 1s -0.002862 -0.000123 -0.009689 0.006789 0.000253 -0.004173 3C 2s -0.009348 -0.001506 -0.027728 0.017324 0.000747 -0.010947 3C 3s 0.062134 0.094365 0.156876 -0.022993 -0.001395 -0.048057 3C 4s 0.210557 -0.448062 0.832889 -0.865601 -0.042595 1.019322 3C 5s 0.291451 0.410929 0.201738 1.163587 -0.052974 -0.892095 3C 1pz 0.010717 -0.010320 0.099360 -0.062837 -0.000724 0.020407 3C 1px 0.023836 0.062484 0.066811 -0.032201 0.008123 0.019424 3C 1py -0.053889 -0.020422 -0.206937 0.110019 0.010695 -0.060239 3C 2pz -0.301242 -0.039500 -0.415264 0.067463 0.401690 0.094743 3C 2px -0.107951 -0.380291 -0.227099 0.107586 -0.846727 -0.109766 3C 2py -0.086797 0.192468 -0.521982 0.601164 -0.080926 -0.611823 3C 3pz 0.029226 0.099080 0.110283 0.085681 -0.062132 -0.059219 3C 3px -0.028987 -0.154390 0.047801 0.045488 0.071794 -0.013315 3C 3py -0.117319 -0.103050 0.071273 -0.347542 0.012187 0.201218 3C 1dz2 0.018151 -0.053680 -0.064963 0.064653 -0.178932 -0.043185 3C 1dxz -0.029376 0.063657 0.035614 -0.057492 0.227403 0.041119 3C 1dyz -0.084827 0.032551 -0.321685 0.185051 0.084924 -0.115001 3C 1dx2y2 0.081818 0.093187 0.084009 -0.029925 0.098055 0.069083 3C 1dxy -0.017812 -0.144365 -0.127601 0.085357 -0.031483 -0.041204 3C 2dz2 -0.048768 0.205750 -0.053715 0.078153 0.076458 -0.052812 3C 2dxz -0.142864 -0.232113 -0.243761 0.108571 -0.062663 -0.051632 3C 2dyz 0.123205 -0.058507 0.341424 -0.068331 -0.150892 -0.048017 3C 2dx2y2 0.079291 -0.189092 0.215120 -0.073044 -0.157721 0.019757 3C 2dxy 0.120751 0.395066 0.266587 -0.096330 0.306304 0.067879 3C 1f0 0.039898 -0.048907 0.151208 -0.060648 -0.043465 0.044211 3C 1f+1 0.017769 0.064310 0.105763 -0.066018 0.051721 0.048228 3C 1f-1 -0.009941 -0.081141 0.145060 -0.103610 -0.047983 0.004352 3C 1f+2 -0.025058 -0.082385 0.031715 -0.010067 -0.069684 -0.027894 3C 1f-2 0.129224 0.146734 0.281621 -0.128708 0.063175 0.108563 3C 1f+3 -0.087731 -0.172976 -0.174773 0.072700 -0.116710 -0.080960 3C 1f-3 0.118790 -0.163630 0.217640 -0.097415 -0.140716 0.089760 4C 1s -0.011758 0.000553 0.016638 0.021953 0.001353 -0.019985 4C 2s -0.028049 0.001372 0.045932 0.063969 0.003595 -0.052712 4C 3s 0.001428 0.014794 -0.220488 -0.449657 -0.016341 0.152595 4C 4s 1.077206 -0.149923 -0.644020 -0.214880 -0.089678 1.465937 4C 5s -0.717614 -0.068610 -0.365391 -0.968335 -0.026921 0.749185 4C 1pz -0.096195 -0.040027 0.186044 0.302068 -0.008201 -0.272899 4C 1px 0.032555 0.155661 0.017602 0.046882 0.086691 -0.036270 4C 1py -0.063719 0.049280 0.151747 0.252027 0.030930 -0.234917 4C 2pz 0.248338 0.342530 -0.287471 -0.920955 0.007672 1.200266 4C 2px -0.212740 -1.183552 0.027383 -0.215750 -0.199367 0.235996 4C 2py 0.212243 -0.334280 -0.412084 -0.983844 -0.083672 1.209390 4C 3pz 0.676272 0.009862 -1.175930 0.222830 0.100180 -0.070000 4C 3px 0.046296 -0.237746 -0.228195 0.031828 -0.098602 0.065693 4C 3py 0.454581 -0.128548 -0.760132 0.214929 0.026659 -0.046018 4C 1dz2 0.017160 -0.072764 -0.105182 -0.156090 -0.025466 0.123494 4C 1dxz -0.041910 0.098533 -0.040384 -0.051048 0.044545 0.019138 4C 1dyz 0.132744 -0.006061 -0.156393 -0.231516 -0.031224 0.264045 4C 1dx2y2 0.096590 -0.012639 0.016685 0.053382 -0.007226 0.022159 4C 1dxy 0.112112 0.060088 -0.047318 -0.041136 0.052855 0.106019 4C 2dz2 -0.170416 -0.035508 0.219711 0.338397 -0.263796 -0.360137 4C 2dxz 0.157186 0.167887 0.152819 0.381162 0.468110 -0.248034 4C 2dyz -0.068828 -0.019372 0.201331 0.591045 0.091109 -0.590590 4C 2dx2y2 0.172120 0.002502 -0.323904 -0.500467 0.097481 0.625472 4C 2dxy 0.105066 0.137118 -0.094144 -0.027789 0.140317 0.100533 4C 1f0 -0.111439 -0.055685 0.078792 0.122517 -0.080420 -0.189206 4C 1f+1 -0.076275 0.036636 0.106166 0.165901 0.068814 -0.245411 4C 1f-1 0.073961 0.031398 -0.137447 -0.209327 0.091781 0.178924 4C 1f+2 0.097068 0.166017 0.000750 0.047867 0.057426 -0.012551 4C 1f-2 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0.170826 0.201493 0.010936 0.207963 9C 1f-2 -0.057756 0.192474 0.066234 0.039396 0.092737 0.111904 9C 1f+3 0.065826 0.047262 -0.127359 -0.209757 0.022769 -0.121248 9C 1f-3 0.048480 -0.101222 -0.004611 0.016776 -0.044972 -0.013026 10H 1s 0.016883 0.087272 0.059677 0.097937 0.022169 -0.082735 10H 2s -0.304196 -0.029000 0.230132 0.214922 -0.446210 -0.408760 10H 3s 0.062525 -0.003812 -0.088749 -0.175400 0.178228 0.255893 10H 1pz -0.143112 0.011514 0.144985 0.176932 -0.115543 -0.207391 10H 1px 0.094450 0.030553 -0.047992 0.003337 0.190261 0.096840 10H 1py -0.104584 -0.037069 0.071493 0.084940 -0.139357 -0.129710 11H 1s -0.050702 -0.002419 0.089165 0.099700 0.013443 -0.064074 11H 2s 0.231557 -0.029346 -0.328549 -0.486902 -0.013748 0.594184 11H 3s -0.016993 0.003320 0.132833 0.161327 -0.000435 -0.118594 11H 1pz 0.117954 -0.007412 -0.129128 -0.166175 -0.000414 0.218341 11H 1px 0.034125 -0.008023 -0.071813 -0.105644 -0.031310 0.119043 11H 1py -0.049542 0.010187 0.126037 0.197748 -0.007452 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-0.202374 -0.042976 0.041077 -0.060663 0.005135 30O 2dx2y2 -0.007899 -0.195058 -0.049314 0.044562 -0.034013 -0.041182 30O 2dxy -0.092526 -0.042338 -0.119872 0.054591 0.020648 -0.092556 30O 1f0 -0.017435 0.010602 -0.002609 -0.003573 0.001845 -0.005436 30O 1f+1 -0.013324 0.012223 -0.033129 0.015078 0.023150 -0.013823 30O 1f-1 -0.013248 -0.030102 -0.019384 0.007029 0.011255 -0.005490 30O 1f+2 -0.027064 -0.031845 -0.032266 0.012299 -0.022107 -0.022127 30O 1f-2 -0.008256 -0.014086 0.006777 -0.004814 -0.002013 0.005894 30O 1f+3 0.004090 0.001433 -0.028850 0.021744 0.008198 -0.001965 30O 1f-3 -0.013754 -0.039839 -0.000846 -0.007484 -0.014363 -0.000698 31O 1s 0.004316 0.008538 0.003528 0.000744 0.004354 -0.003221 31O 2s 0.013488 0.029143 0.009623 0.005336 0.016239 -0.008014 31O 3s -0.065655 -0.190520 0.016133 -0.121237 -0.152087 -0.030872 31O 4s 0.095703 0.273800 -0.457343 0.668678 0.449215 0.444142 31O 5s -0.826833 -1.019984 -0.753228 -0.597690 -0.321751 0.437333 31O 1pz -0.044800 0.038470 -0.025958 -0.005080 -0.074112 0.015303 31O 1px 0.006318 0.105364 -0.007608 -0.007147 0.048136 -0.009843 31O 1py 0.037078 0.000501 -0.001797 -0.003513 -0.076868 -0.032624 31O 2pz -0.034107 -0.259670 -0.100665 0.106145 0.221894 0.140701 31O 2px 0.143384 -0.170653 0.260541 -0.128643 -0.170947 -0.219368 31O 2py 0.093768 0.241394 0.261253 -0.103480 0.206805 -0.144272 31O 3pz 0.312723 -0.049095 -0.166743 0.357152 0.037561 0.190672 31O 3px 0.044174 0.535410 0.192359 0.000737 0.133003 -0.205045 31O 3py -0.302700 -0.063937 0.134612 -0.415985 -0.111068 -0.297975 31O 1dz2 -0.009283 0.020641 -0.007451 -0.000528 -0.019415 0.003611 31O 1dxz -0.009241 -0.001337 -0.000862 -0.001038 -0.001755 0.006502 31O 1dyz 0.013335 -0.005100 -0.011270 0.015547 0.014166 0.005865 31O 1dx2y2 0.013130 -0.005170 0.005269 0.000912 -0.007392 -0.003054 31O 1dxy 0.009607 0.011916 0.005524 -0.001450 0.002913 -0.008722 31O 2dz2 0.029172 0.027057 0.090890 -0.021187 0.030774 -0.046577 31O 2dxz 0.030802 -0.003437 0.047052 -0.063391 -0.135713 -0.076111 31O 2dyz 0.078662 0.194696 -0.037434 0.044609 0.060498 -0.009180 31O 2dx2y2 0.013199 0.209141 -0.043904 0.047595 0.031065 0.043844 31O 2dxy -0.089910 0.049904 -0.117771 0.054018 -0.018053 0.103032 31O 1f0 0.017963 0.010156 0.003097 0.003435 0.000505 -0.005013 31O 1f+1 0.014592 0.010737 0.034149 -0.014496 0.022994 -0.017768 31O 1f-1 0.010266 -0.033057 0.018978 -0.007160 0.010993 -0.006999 31O 1f+2 0.023414 -0.035327 0.030526 -0.013022 -0.022044 -0.020495 31O 1f-2 0.006744 -0.016164 -0.007291 0.004729 -0.001664 0.007599 31O 1f+3 -0.003680 0.000359 0.029448 -0.021740 0.007965 -0.006660 31O 1f-3 0.009122 -0.041378 -0.000486 0.006600 -0.014746 0.001195 32O 1s 0.000135 -0.000115 0.000947 -0.002976 0.000397 -0.000661 32O 2s 0.003030 -0.001101 0.003004 -0.008665 0.001553 -0.002782 32O 3s -0.069234 0.025361 -0.020651 0.047305 -0.017041 0.034482 32O 4s 0.332372 -0.077979 0.020932 0.022006 0.036905 -0.081568 32O 5s -0.650030 -0.028586 0.017451 -0.274654 0.005075 -0.020212 32O 1pz -0.049784 -0.035435 -0.010368 -0.032773 0.028184 -0.219375 32O 1px 0.122376 -0.023843 -0.023029 0.097553 0.013279 -0.079855 32O 1py -0.019420 0.016224 0.002029 -0.019064 -0.010262 0.002670 32O 2pz 0.092100 0.089176 0.020824 0.039664 -0.145501 1.000825 32O 2px -0.228942 0.077476 0.044728 -0.194055 -0.067663 0.383416 32O 2py 0.062408 -0.057682 -0.004539 0.043227 0.031411 -0.038047 32O 3pz -0.013575 -0.108368 -0.065567 -0.036385 -0.015423 -0.131434 32O 3px -0.166320 -0.030255 -0.025992 -0.015396 0.006902 -0.026039 32O 3py -0.276078 -0.016266 0.025670 -0.173408 0.004116 -0.032533 32O 1dz2 0.002121 0.002543 -0.001332 0.002306 -0.003170 -0.001314 32O 1dxz 0.007261 0.003907 -0.001948 0.008001 -0.003849 -0.000307 32O 1dyz 0.001445 -0.000133 0.000065 0.001161 0.003553 -0.012316 32O 1dx2y2 -0.016940 0.005831 0.002179 -0.014129 -0.003207 -0.000627 32O 1dxy -0.006026 -0.002787 0.000076 -0.001652 0.001521 -0.003532 32O 2dz2 0.049860 0.011507 -0.000489 0.014237 -0.043220 0.227723 32O 2dxz 0.058698 -0.026447 -0.015045 0.040020 0.034499 -0.314942 32O 2dyz 0.016281 0.025293 0.004028 -0.005356 -0.054265 0.387509 32O 2dx2y2 -0.070227 0.008267 0.002160 -0.035758 0.007330 -0.122933 32O 2dxy -0.056181 0.019689 0.003838 -0.027152 -0.029926 0.163344 32O 1f0 -0.011201 -0.000005 0.000230 -0.005774 0.001343 -0.026210 32O 1f+1 0.009362 0.000318 0.001168 0.008780 0.006739 -0.035263 32O 1f-1 -0.012517 -0.009056 -0.002994 -0.005052 0.007961 -0.053236 32O 1f+2 0.000603 -0.002273 -0.000756 -0.001259 0.001100 0.005111 32O 1f-2 -0.003824 0.012486 0.006075 -0.001665 -0.008470 0.084927 32O 1f+3 -0.016742 0.004232 0.002020 -0.011159 -0.001576 -0.011321 32O 1f-3 0.005567 -0.011455 -0.004942 0.007413 0.004483 -0.042341 33O 1s 0.008451 -0.007971 -0.004277 -0.001317 -0.003656 -0.006324 33O 2s 0.027853 -0.028357 -0.013601 -0.001345 -0.014175 -0.017604 33O 3s -0.177334 0.206808 0.054661 -0.087593 0.147351 0.021316 33O 4s 0.319172 -0.390433 0.110209 0.682175 -0.485745 0.426964 33O 5s -1.149609 1.125650 0.966632 -0.148489 0.235519 0.829641 33O 1pz 0.010682 -0.013564 0.000837 0.056064 -0.063526 0.012248 33O 1px 0.064326 -0.072463 -0.015957 -0.002243 -0.078894 -0.054855 33O 1py -0.012348 -0.104536 0.021207 0.030376 0.044562 0.017074 33O 2pz -0.270264 0.262566 0.215551 0.087596 0.127071 0.282342 33O 2px 0.020404 0.091007 -0.133826 -0.211625 0.293502 -0.207813 33O 2py -0.008561 0.359831 -0.030908 -0.047896 -0.122339 -0.001379 33O 3pz 0.327659 -0.206839 -0.041960 0.455032 -0.114083 0.226080 33O 3px 0.165068 -0.475580 -0.199705 -0.128197 -0.073640 -0.455422 33O 3py 0.234218 -0.337586 -0.068730 0.217020 -0.083145 0.004210 33O 1dz2 -0.008444 0.004882 -0.000191 -0.009738 -0.013881 -0.000291 33O 1dxz -0.007006 0.008414 0.006988 0.013457 -0.008083 0.011383 33O 1dyz -0.016760 0.001928 -0.001462 -0.014958 0.015122 -0.003738 33O 1dx2y2 0.011839 0.011746 -0.005007 -0.002220 -0.007762 -0.008208 33O 1dxy 0.005158 0.016360 -0.006333 -0.003413 -0.006412 -0.005260 33O 2dz2 -0.095031 0.202124 0.030203 -0.032085 0.038701 -0.000363 33O 2dxz 0.113348 0.019640 -0.050171 -0.037969 -0.006469 -0.109978 33O 2dyz -0.021616 0.216419 -0.050661 -0.087473 0.040458 -0.037255 33O 2dx2y2 -0.018461 -0.055524 0.041813 0.070698 -0.116897 0.089143 33O 2dxy -0.024231 -0.056746 0.044755 0.028786 0.081541 0.025597 33O 1f0 0.001072 -0.014672 -0.003748 -0.002484 -0.018022 -0.004955 33O 1f+1 0.007615 0.000271 -0.023269 -0.030671 0.002210 -0.039226 33O 1f-1 -0.027973 -0.025297 0.009880 0.003553 -0.014760 0.013692 33O 1f+2 0.006868 0.047973 -0.001850 -0.002250 0.004484 -0.006692 33O 1f-2 -0.002764 0.028868 -0.010573 -0.013175 -0.004304 -0.014133 33O 1f+3 -0.003043 0.016529 -0.011241 -0.015733 0.014081 -0.003109 33O 1f-3 0.021123 -0.017760 -0.027779 -0.031973 -0.018920 -0.029194 34O 1s 0.005990 -0.009137 0.004562 0.000105 -0.004230 -0.001795 34O 2s 0.019119 -0.032750 0.013356 0.002446 -0.015894 -0.002408 34O 3s -0.107496 0.251234 -0.015688 -0.081429 0.151763 -0.074198 34O 4s 0.149291 -0.534091 -0.388520 0.502650 -0.456249 0.477645 34O 5s -0.800689 1.336388 -0.840095 -0.506807 0.313772 0.236583 34O 1pz 0.007010 -0.087945 -0.025600 0.036950 0.043869 0.009023 34O 1px -0.021984 0.041062 -0.027159 0.042873 0.052600 0.034981 34O 1py 0.020561 0.048356 0.014780 0.001221 0.094514 -0.029760 34O 2pz -0.039363 0.296852 0.082322 -0.111505 -0.108998 -0.045597 34O 2px -0.216336 0.079289 -0.300221 0.042318 -0.191857 0.211261 34O 2py 0.025432 -0.289641 0.100973 -0.049558 -0.269193 -0.000882 34O 3pz 0.159003 -0.405069 -0.002624 0.183870 -0.084750 -0.027764 34O 3px 0.221714 0.226520 -0.290029 0.336262 0.035425 0.305391 34O 3py -0.252660 0.511112 0.012420 -0.322193 0.151373 -0.113135 34O 1dz2 0.000420 -0.007593 -0.005703 0.011292 0.010506 0.008167 34O 1dxz -0.010682 -0.013565 -0.005581 0.001579 0.014882 0.002623 34O 1dyz 0.008704 -0.011507 -0.009380 0.006991 -0.011641 0.004185 34O 1dx2y2 0.014595 -0.006943 0.009423 0.000777 0.011320 -0.006597 34O 1dxy 0.013714 0.006175 -0.006857 0.010951 0.000828 0.009713 34O 2dz2 0.075880 -0.086503 0.048444 0.019214 0.081430 -0.047232 34O 2dxz -0.030447 0.131792 0.108272 -0.087943 -0.036785 -0.050731 34O 2dyz 0.004381 -0.139898 -0.056888 0.036053 -0.067905 0.017865 34O 2dx2y2 -0.099978 -0.111400 -0.059713 0.025642 -0.049386 0.080143 34O 2dxy 0.043295 -0.180331 0.000198 0.015932 -0.093826 -0.011245 34O 1f0 0.027386 0.005015 0.038701 -0.016974 -0.006989 -0.023866 34O 1f+1 -0.003114 -0.017191 0.003907 -0.007574 -0.014644 -0.001412 34O 1f-1 0.004723 0.006848 -0.000052 -0.006152 -0.016546 0.006729 34O 1f+2 0.011216 -0.012462 -0.018599 0.018164 0.011708 0.005885 34O 1f-2 0.016415 0.042678 -0.008058 0.012971 0.015398 -0.002774 34O 1f+3 -0.013497 -0.040464 0.001146 -0.005460 -0.020850 -0.001162 34O 1f-3 -0.014014 -0.002010 -0.038116 0.019283 -0.003088 0.018714 35O 1s 0.003722 0.009393 -0.003231 -0.000614 0.004698 -0.007686 35O 2s 0.011155 0.032577 -0.009869 0.001051 0.017207 -0.022839 35O 3s -0.039973 -0.226377 0.025091 -0.109816 -0.153072 0.065574 35O 4s -0.007060 0.387195 0.182988 0.746270 0.421873 0.357836 35O 5s -1.086476 -1.212132 0.896312 -0.388545 -0.420863 1.075305 35O 1pz -0.050998 0.059897 0.014286 -0.026803 0.091883 0.013009 35O 1px -0.008208 -0.076654 -0.010748 0.010614 -0.013762 0.027090 35O 1py -0.025432 0.039551 0.012974 0.018558 -0.071949 0.049153 35O 2pz 0.067796 -0.307524 0.036367 0.115801 -0.274674 0.080853 35O 2px -0.259139 -0.013569 0.264697 0.258915 0.047665 0.382370 35O 2py -0.083081 -0.254818 0.067367 0.063493 0.197197 0.099489 35O 3pz 0.388777 0.430807 -0.116450 0.391613 0.149647 0.060192 35O 3px 0.071905 -0.394858 0.133796 0.291128 -0.116555 0.527206 35O 3py 0.177658 0.120136 0.028989 0.305902 0.025605 0.283215 35O 1dz2 -0.015763 -0.013326 0.005995 -0.004295 0.012503 0.010351 35O 1dxz -0.013919 0.009942 0.002326 -0.001909 0.007426 -0.003661 35O 1dyz -0.011612 -0.004004 -0.006215 -0.011908 -0.009995 -0.003495 35O 1dx2y2 0.009686 -0.010877 -0.005454 -0.010263 0.016607 -0.009544 35O 1dxy -0.001533 0.005886 -0.001869 -0.006147 -0.006708 -0.008922 35O 2dz2 0.042788 -0.115851 -0.026155 -0.073069 0.008110 -0.087460 35O 2dxz -0.030119 -0.155563 0.012795 -0.001782 -0.053081 0.024039 35O 2dyz 0.003527 -0.184204 -0.041413 -0.066118 -0.108615 -0.029654 35O 2dx2y2 -0.076620 0.040603 0.101502 0.123879 -0.010783 0.149204 35O 2dxy -0.105085 -0.099397 0.007617 -0.019597 0.087018 0.054385 35O 1f0 0.010996 -0.013579 -0.015313 -0.027317 0.007485 -0.024598 35O 1f+1 -0.006677 0.041386 -0.003824 -0.014862 0.017173 0.000355 35O 1f-1 -0.026053 0.011966 0.008505 0.000992 0.008135 0.017776 35O 1f+2 0.013421 -0.025648 0.011303 0.026700 -0.003360 0.007639 35O 1f-2 -0.029479 0.027307 0.019201 0.007524 0.020462 0.015136 35O 1f+3 -0.014835 0.018779 0.026058 0.036863 -0.018357 0.026569 35O 1f-3 -0.001977 0.021601 -0.004486 -0.010723 0.015507 -0.018574 546 547 548 549 550 551 3.90411 3.90637 3.92409 3.93330 3.93418 3.94087 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.003986 0.004352 0.014182 0.000724 0.000617 -0.001139 0Cu 2s -0.003419 0.003813 0.011527 0.000607 0.000599 -0.001098 0Cu 3s -0.060421 0.066122 0.213937 0.010949 0.009474 -0.017470 0Cu 4s 0.091107 -0.099179 -0.316335 -0.016448 -0.014694 0.027096 0Cu 5s -0.194525 0.189750 0.691204 0.024098 0.022991 -0.026871 0Cu 6s 0.026772 -0.037125 -0.043812 0.010589 0.029503 0.011338 0Cu 1pz 0.019361 0.001089 0.000151 0.000193 -0.002807 0.002407 0Cu 1px 0.009020 -0.000331 -0.002992 -0.000028 -0.000142 0.000490 0Cu 1py -0.001500 0.009362 -0.019279 -0.001142 -0.001513 -0.007330 0Cu 2pz -0.080599 -0.005061 -0.000391 -0.000765 0.011212 -0.010565 0Cu 2px -0.037533 0.001340 0.012690 0.000080 0.000293 -0.002114 0Cu 2py 0.006274 -0.036824 0.080364 0.004982 0.006924 0.029084 0Cu 3pz 0.175041 0.012338 -0.000935 0.001043 -0.022141 0.023347 0Cu 3px 0.080863 -0.002339 -0.028503 -0.000057 0.000556 0.003302 0Cu 3py -0.013695 0.057856 -0.174248 -0.012200 -0.015429 -0.050692 0Cu 1dz2 -0.166058 -0.021866 0.012367 -0.160626 0.049410 0.027817 0Cu 1dxz 0.246310 0.017652 -0.075486 -0.035201 0.004065 -0.036784 0Cu 1dyz -0.025870 -0.065289 0.095596 0.061268 0.007931 0.041754 0Cu 1dx2y2 0.084370 -0.064622 0.168459 -0.077438 0.017166 0.044214 0Cu 1dxy -0.045320 0.187835 -0.292002 -0.035902 0.049002 -0.145327 0Cu 2dz2 0.281956 0.037461 -0.021424 0.278208 -0.086186 -0.048249 0Cu 2dxz -0.417141 -0.029888 0.124507 0.061996 -0.007177 0.062154 0Cu 2dyz 0.046913 0.111435 -0.162317 -0.103789 -0.016712 -0.072575 0Cu 2dx2y2 -0.142872 0.109883 -0.283755 0.135481 -0.029959 -0.075665 0Cu 2dxy 0.075841 -0.320135 0.494932 0.061990 -0.084840 0.249170 0Cu 3dz2 -0.255343 -0.029411 0.030834 -0.261173 0.082036 0.049625 0Cu 3dxz 0.341941 0.023888 -0.075687 -0.050968 0.006221 -0.062475 0Cu 3dyz -0.098426 -0.105048 0.142269 0.022359 0.034403 0.070181 0Cu 3dx2y2 0.115584 -0.105026 0.206986 -0.129263 0.021990 0.067841 0Cu 3dxy -0.076382 0.293787 -0.403480 -0.075170 0.092471 -0.229402 0Cu 4pz -0.389805 0.107479 -0.039419 0.032331 0.168509 0.096293 0Cu 4px -0.167230 -0.012682 0.049448 0.019423 0.064862 0.056875 0Cu 4py 0.000623 0.138176 0.256956 0.002279 -0.146425 0.069587 0Cu 4dz2 0.034895 -0.003025 0.067088 0.224813 0.026540 0.003599 0Cu 4dxz 0.039221 -0.033075 0.079964 -0.030724 -0.050886 -0.088609 0Cu 4dyz 0.363392 -0.096828 -0.001263 0.496156 -0.095645 -0.053949 0Cu 4dx2y2 0.111461 -0.018124 -0.249765 0.086586 -0.058802 0.006516 0Cu 4dxy 0.135344 0.151802 -0.069534 0.195415 0.066458 -0.126016 0Cu 1f0 -0.003555 -0.004002 -0.007102 0.001387 0.002718 0.001840 0Cu 1f+1 -0.001833 -0.000566 -0.000681 -0.001013 0.000924 0.002522 0Cu 1f-1 0.007329 -0.005658 -0.006795 -0.000957 0.000034 -0.000436 0Cu 1f+2 -0.006714 -0.000902 0.000889 -0.000578 0.002609 0.001412 0Cu 1f-2 -0.002569 -0.004848 -0.004430 -0.000178 0.000498 0.001592 0Cu 1f+3 0.003397 0.002954 0.003718 0.002240 -0.001007 -0.001416 0Cu 1f-3 -0.000804 -0.002473 0.001194 0.000296 -0.002147 0.003237 1Cu 1s -0.003947 -0.000306 0.014918 0.000560 -0.000813 0.002272 1Cu 2s -0.003403 -0.000545 0.012321 0.000457 -0.000750 0.002013 1Cu 3s -0.059867 -0.005113 0.225376 0.008447 -0.012417 0.034556 1Cu 4s 0.090319 0.009152 -0.334429 -0.012652 0.019001 -0.052267 1Cu 5s -0.192832 0.001516 0.725140 0.017306 -0.027120 0.083217 1Cu 6s 0.023193 0.027056 -0.047013 0.003074 -0.031680 -0.013207 1Cu 1pz -0.016935 -0.000821 -0.000827 -0.000881 -0.002184 0.002701 1Cu 1px -0.007964 -0.000083 0.002756 0.000062 0.000137 0.000788 1Cu 1py 0.000421 0.013949 0.016772 0.000521 -0.002251 -0.005779 1Cu 2pz 0.070971 0.002913 0.003383 0.003514 0.008659 -0.011847 1Cu 2px 0.033285 0.000261 -0.011691 -0.000304 -0.000874 -0.003393 1Cu 2py -0.001919 -0.056036 -0.070317 -0.002181 0.010061 0.022630 1Cu 3pz -0.158479 -0.005194 -0.005742 -0.006552 -0.016985 0.026717 1Cu 3px -0.073175 0.000166 0.026250 0.000760 0.003070 0.006331 1Cu 3py 0.006135 0.099977 0.157081 0.005972 -0.022785 -0.036530 1Cu 1dz2 -0.141926 0.008292 0.008557 -0.153238 0.000436 -0.026402 1Cu 1dxz 0.211743 -0.016086 -0.071493 -0.033199 -0.005139 0.021393 1Cu 1dyz -0.032262 0.084027 0.075322 0.046002 -0.042613 -0.038523 1Cu 1dx2y2 0.064738 0.110516 0.147945 -0.072370 -0.003907 -0.034435 1Cu 1dxy -0.024416 -0.250311 -0.239445 -0.046169 -0.036374 0.115017 1Cu 2dz2 0.244473 -0.014668 -0.015116 0.267571 0.001250 0.046515 1Cu 2dxz -0.360871 0.026392 0.118262 0.058380 0.008035 -0.036650 1Cu 2dyz 0.062613 -0.144021 -0.128832 -0.075118 0.078939 0.068155 1Cu 2dx2y2 -0.109860 -0.187912 -0.250142 0.127367 0.006510 0.059597 1Cu 2dxy 0.042322 0.428269 0.408015 0.081047 0.064744 -0.198694 1Cu 3dz2 -0.228242 0.013390 0.026663 -0.257096 -0.009325 -0.050456 1Cu 3dxz 0.294810 -0.013979 -0.073095 -0.048085 -0.004711 0.044588 1Cu 3dyz -0.121717 0.130607 0.112757 -0.007982 -0.082108 -0.072562 1Cu 3dx2y2 0.086946 0.161435 0.178351 -0.122434 0.001531 -0.057596 1Cu 3dxy -0.050298 -0.385721 -0.330647 -0.099030 -0.075018 0.187931 1Cu 4pz 0.369152 0.157686 0.007316 0.017888 0.172701 0.088495 1Cu 4px 0.162210 -0.014889 -0.042782 0.002769 0.065854 0.051359 1Cu 4py -0.023264 0.078381 -0.293004 -0.051775 -0.129246 0.044184 1Cu 4dz2 0.042787 0.027884 0.062110 0.203040 -0.097773 0.003559 1Cu 4dxz 0.004588 0.053896 0.061032 -0.011120 0.071284 0.100165 1Cu 4dyz 0.319665 0.123119 -0.038060 0.500002 -0.045700 0.070230 1Cu 4dx2y2 0.096303 -0.042036 -0.245134 0.090756 0.036688 -0.023273 1Cu 4dxy 0.125472 -0.159061 -0.052243 0.159704 -0.117623 0.127604 1Cu 1f0 0.004167 -0.002023 0.007971 -0.000353 0.002737 0.002500 1Cu 1f+1 0.001658 -0.000430 0.000597 0.001179 0.000830 0.002771 1Cu 1f-1 -0.007677 -0.004991 0.008500 0.001001 -0.000477 0.000549 1Cu 1f+2 0.007751 -0.000452 -0.000537 0.001424 0.001917 0.001132 1Cu 1f-2 0.003231 -0.003740 0.005750 0.000442 0.000663 0.002259 1Cu 1f+3 -0.004288 0.001565 -0.004268 -0.002348 -0.000114 -0.001683 1Cu 1f-3 0.001129 -0.002726 -0.000792 -0.000899 -0.002270 0.003089 2C 1s -0.000789 -0.003578 0.001026 -0.001711 0.003120 0.003235 2C 2s -0.001984 -0.008708 0.001990 -0.004504 0.008979 0.008622 2C 3s 0.011731 -0.113047 0.040206 0.022861 -0.067611 -0.000402 2C 4s 0.041132 1.276705 -0.353177 0.013527 0.049259 -0.510297 2C 5s -0.622867 -0.881976 0.409742 -0.987989 0.295336 0.765011 2C 1pz 0.015191 0.026486 -0.009257 0.044189 -0.101873 -0.059299 2C 1px -0.023425 0.007830 0.024087 0.012878 -0.035416 -0.010687 2C 1py 0.010182 0.015146 -0.000678 -0.004929 0.005872 -0.024773 2C 2pz 0.105340 0.795768 0.068654 -0.428216 1.143822 0.015575 2C 2px 0.389195 0.263017 -1.106669 -0.224291 0.678547 -0.084844 2C 2py -0.157937 0.035040 -0.227992 0.719320 -1.439554 -0.348952 2C 3pz -0.151716 -0.187046 0.039747 -0.164157 -0.100099 0.172490 2C 3px -0.158841 -0.095078 0.272203 -0.000817 -0.093666 0.063029 2C 3py -0.071910 0.005688 0.060910 -0.266039 0.298933 0.138548 2C 1dz2 -0.026955 -0.023520 0.013133 0.058069 -0.117644 -0.048679 2C 1dxz -0.001298 -0.051842 0.008766 0.102580 -0.221548 -0.046279 2C 1dyz 0.060250 0.093878 -0.119357 -0.048089 0.138264 -0.034592 2C 1dx2y2 0.041157 0.029730 -0.126506 -0.082870 0.188320 0.020399 2C 1dxy 0.021774 0.062905 0.176785 -0.094282 0.196757 0.044211 2C 2dz2 0.011335 0.091295 0.079185 -0.167820 0.401624 0.111591 2C 2dxz 0.026909 -0.028411 -0.177121 0.012611 0.001854 0.000961 2C 2dyz 0.026203 0.100712 -0.130206 -0.020837 0.178879 0.038406 2C 2dx2y2 0.111681 0.083015 -0.144822 -0.184844 0.419204 0.031062 2C 2dxy 0.033056 0.061454 0.021146 -0.117980 0.299876 0.055632 2C 1f0 0.010608 0.000066 0.065183 -0.245352 0.473990 0.106851 2C 1f+1 0.099507 -0.071359 -0.122605 -0.225111 0.461570 0.104470 2C 1f-1 -0.113210 -0.045406 0.161492 -0.000937 0.007547 0.065681 2C 1f+2 0.029152 0.067855 0.001159 -0.091020 0.174388 0.000712 2C 1f-2 0.194952 0.037662 -0.326333 0.046566 -0.045143 -0.066826 2C 1f+3 0.117673 -0.061459 -0.190701 0.026119 0.004157 0.014272 2C 1f-3 -0.006980 0.012092 0.003406 0.018087 -0.054846 -0.025518 3C 1s -0.001768 0.006588 -0.000271 0.002274 0.001511 -0.004882 3C 2s -0.004760 0.017708 -0.001191 0.006077 0.004723 -0.013374 3C 3s -0.011722 0.056216 0.015062 -0.035385 -0.069575 -0.003393 3C 4s 0.361744 -1.665314 -0.039180 0.001461 0.137936 0.783333 3C 5s 0.182862 1.348318 0.001558 1.096295 0.211143 -0.837475 3C 1pz 0.013012 -0.064634 0.014754 0.011739 -0.021808 0.001732 3C 1px -0.008628 -0.042620 -0.027641 -0.012570 -0.013034 0.021920 3C 1py -0.034020 0.082816 -0.011671 0.068686 0.049586 -0.120117 3C 2pz -0.181760 0.521190 -0.174138 -1.142009 -0.075962 1.448096 3C 2px 0.761523 0.255579 0.533034 -0.038114 -0.051184 0.245167 3C 2py 0.048456 1.536817 0.203344 -0.751578 -0.281167 0.641746 3C 3pz 0.089432 0.016594 0.020935 0.340682 0.083072 -0.314497 3C 3px -0.163242 -0.013509 -0.120642 0.097454 0.052509 -0.078199 3C 3py -0.098110 -0.403002 -0.048021 -0.142562 -0.065640 0.010590 3C 1dz2 0.111596 0.069259 0.054968 -0.023496 -0.004291 0.056232 3C 1dxz -0.116523 0.020223 -0.055132 -0.157936 -0.021301 0.185802 3C 1dyz -0.035975 0.316297 0.033199 -0.138000 0.002367 0.128987 3C 1dx2y2 -0.054710 -0.185385 -0.030011 0.183517 0.060293 -0.209784 3C 1dxy -0.051667 0.063740 -0.041261 -0.015716 0.022063 -0.002477 3C 2dz2 0.051551 0.362087 0.057837 -0.312747 -0.083893 0.369944 3C 2dxz -0.039300 0.245190 -0.044193 -0.268895 -0.009789 0.285370 3C 2dyz 0.111705 0.064203 0.078530 -0.102607 -0.119419 0.167135 3C 2dx2y2 0.061377 0.002968 0.044293 -0.077337 -0.081751 0.095012 3C 2dxy -0.142731 -0.037490 -0.102345 -0.113073 -0.052998 0.130101 3C 1f0 -0.045213 -0.119766 -0.103353 -0.011104 -0.020514 0.024848 3C 1f+1 0.033371 -0.007283 0.042056 -0.060620 -0.028922 0.117513 3C 1f-1 0.104269 -0.193942 0.175443 0.375646 0.011277 -0.394007 3C 1f+2 0.130918 0.028905 0.195516 0.124217 -0.027393 -0.117567 3C 1f-2 -0.113136 -0.252202 -0.186722 -0.029204 -0.004123 0.063517 3C 1f+3 0.018165 0.057207 0.020686 0.131838 0.025499 -0.194279 3C 1f-3 0.228751 0.036658 0.196460 -0.305828 -0.065587 0.480164 4C 1s 0.000029 -0.011739 0.001311 -0.004611 0.009873 0.003898 4C 2s -0.000864 -0.030857 0.004570 -0.013387 0.026414 0.009709 4C 3s 0.045548 0.125301 -0.057333 0.163264 -0.226432 0.032685 4C 4s -0.214568 0.425846 0.163736 -0.334261 0.034300 -0.893078 4C 5s -0.009528 0.270588 -0.271866 -0.835289 0.362458 -0.585813 4C 1pz -0.014943 -0.144552 0.041254 -0.056560 0.105219 0.136296 4C 1px -0.000040 -0.025779 -0.027248 -0.014389 0.055114 0.024545 4C 1py -0.030818 -0.128129 0.024296 0.023438 -0.074968 0.062717 4C 2pz 0.124374 1.098767 -0.342930 0.182944 -0.154934 -0.652318 4C 2px -0.366942 0.222249 0.203291 0.050242 -0.228362 -0.137095 4C 2py 0.067974 0.884478 -0.175559 -0.254244 0.758174 -0.272180 4C 3pz -0.674312 -0.527634 0.335811 -1.229612 0.150717 0.229677 4C 3px 0.037383 -0.010031 -0.124572 -0.252345 -0.042937 0.036458 4C 3py -0.393373 -0.345660 0.178067 -0.843206 0.096309 0.191013 4C 1dz2 -0.002678 0.079122 0.045524 -0.048080 0.059200 -0.019644 4C 1dxz 0.062059 -0.007517 -0.109247 -0.033438 0.045113 -0.013341 4C 1dyz -0.004144 0.165570 -0.021603 0.077184 -0.140536 -0.114367 4C 1dx2y2 -0.011869 0.038218 0.005893 -0.020642 0.060224 0.021338 4C 1dxy 0.038188 0.066942 -0.063244 0.028990 -0.031386 -0.039718 4C 2dz2 0.047177 -0.320970 0.227351 -0.187244 0.378071 0.242296 4C 2dxz -0.016780 -0.266898 -0.199430 -0.034729 0.165280 0.123568 4C 2dyz -0.125753 -0.470090 0.112211 0.067607 -0.290898 0.150232 4C 2dx2y2 0.010460 0.388211 -0.168816 -0.254987 0.421239 -0.134774 4C 2dxy 0.068671 0.047709 -0.116910 -0.062924 0.079360 -0.036157 4C 1f0 0.067336 -0.086003 -0.115234 0.237272 -0.459872 -0.086396 4C 1f+1 -0.164664 -0.191760 0.187491 0.113297 -0.265361 0.030469 4C 1f-1 0.019328 0.081256 -0.117211 0.035407 -0.044211 -0.068112 4C 1f+2 -0.078886 0.048016 0.042878 0.132969 -0.297978 -0.061726 4C 1f-2 -0.069474 0.037683 0.234220 0.014305 -0.077213 -0.010096 4C 1f+3 0.084423 0.053394 0.113004 0.021472 0.026096 0.011855 4C 1f-3 0.077311 -0.140458 -0.004791 -0.093018 0.135247 0.060540 5C 1s -0.005693 0.017322 -0.001803 0.005639 -0.001147 -0.015846 5C 2s -0.014784 0.045683 -0.003830 0.016190 -0.003416 -0.041664 5C 3s 0.053472 -0.097078 -0.003227 -0.191081 0.087105 0.228435 5C 4s 0.333587 -1.344680 0.201471 0.297950 -0.711400 0.512068 5C 5s 0.271161 -0.895502 -0.289671 0.794506 -0.534220 0.119073 5C 1pz -0.041073 0.238502 -0.005693 -0.043882 0.023320 -0.006138 5C 1px 0.002775 0.144053 0.006535 0.007280 0.007737 -0.047855 5C 1py 0.060493 -0.250004 0.006823 -0.086402 -0.060529 0.214538 5C 2pz 0.235443 -1.454430 0.145155 0.431150 0.034621 -0.113284 5C 2px -0.085989 -0.853338 -0.487215 0.063910 0.074505 0.123516 5C 2py -0.331819 1.483789 -0.078510 0.251794 0.058719 -0.999741 5C 3pz 0.221161 0.256119 -0.055909 0.743323 -0.128233 -0.191973 5C 3px 0.338818 0.252989 0.064336 0.527989 -0.025795 -0.137430 5C 3py -0.407972 -0.466573 0.078477 -1.233048 0.179958 0.328991 5C 1dz2 -0.035934 0.122718 -0.050384 -0.055039 -0.007721 0.007710 5C 1dxz 0.025675 -0.000565 0.027366 -0.026472 -0.015930 0.054890 5C 1dyz -0.038142 0.260808 0.004966 0.116219 0.011469 -0.248645 5C 1dx2y2 0.039323 0.098542 0.059344 -0.043425 0.021871 0.019101 5C 1dxy -0.093472 0.091821 -0.073346 -0.009021 0.020381 -0.067685 5C 2dz2 -0.043100 0.303230 -0.049025 -0.417756 -0.030280 0.401245 5C 2dxz -0.036695 0.665180 0.138906 -0.212960 -0.043529 0.017650 5C 2dyz 0.149772 -0.556799 0.010780 0.122786 0.050848 -0.029196 5C 2dx2y2 0.257194 -0.594642 0.000915 -0.118602 -0.055812 0.557655 5C 2dxy -0.142915 -0.555538 0.019921 -0.001020 0.026942 0.225455 5C 1f0 -0.017636 0.235637 -0.095028 0.050982 0.010409 -0.143428 5C 1f+1 -0.054562 0.193957 0.110754 0.175586 -0.005523 -0.267185 5C 1f-1 -0.071501 0.258735 -0.033520 -0.353130 -0.036589 0.418768 5C 1f+2 -0.136353 0.034983 -0.066123 -0.035596 0.013820 -0.018288 5C 1f-2 0.143084 0.037991 0.084417 -0.085737 0.000510 0.170267 5C 1f+3 -0.065401 0.103871 -0.192401 -0.165992 -0.028006 0.109376 5C 1f-3 -0.097951 -0.365953 -0.175237 0.173473 0.064567 -0.145322 6C 1s -0.001784 -0.017514 0.000063 0.005782 -0.000845 0.015620 6C 2s -0.004556 -0.045903 0.000845 0.016634 -0.002045 0.041207 6C 3s 0.017914 0.093624 0.011711 -0.209285 -0.029796 -0.230283 6C 4s 0.124461 1.382910 -0.049225 0.504334 0.623603 -0.481357 6C 5s 0.135336 0.814780 -0.477701 0.918368 0.272817 -0.128033 6C 1pz 0.000762 0.235259 -0.043195 0.046968 0.007146 -0.009011 6C 1px -0.027304 0.135498 -0.029957 -0.007502 0.013025 -0.048689 6C 1py -0.012242 -0.247221 0.019577 0.062960 -0.084539 0.213007 6C 2pz 0.022815 -1.460250 0.218419 -0.378040 0.161325 -0.107340 6C 2px 0.218914 -0.688143 0.654855 -0.031931 0.059893 0.171649 6C 2py 0.010012 1.474510 -0.181962 -0.228882 0.161218 -0.984978 6C 3pz -0.293614 0.232363 -0.001466 -0.759909 0.080152 -0.217416 6C 3px -0.391367 0.197803 -0.112423 -0.514101 0.122079 -0.166236 6C 3py 0.534298 -0.419373 0.034224 1.249651 -0.166915 0.373481 6C 1dz2 -0.009299 -0.133559 -0.018795 -0.048198 0.025182 -0.010287 6C 1dxz 0.026796 0.009414 0.035554 -0.018340 0.017310 -0.053267 6C 1dyz 0.016168 -0.253317 0.035190 0.107190 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-0.708878 -0.096906 32O 2px -0.427018 0.130393 -0.040166 -0.040948 -0.267172 -0.092244 32O 2py 0.026465 -0.228828 -0.057029 -0.009463 0.031521 0.087228 32O 3pz 0.160459 0.004528 -0.022238 0.087924 0.043545 0.071503 32O 3px 0.063558 0.043246 -0.009029 0.033042 0.035325 0.022407 32O 3py 0.017172 -0.037343 -0.067079 -0.025594 -0.047399 0.028112 32O 1dz2 0.001441 0.001281 0.000426 0.002762 0.003698 -0.000995 32O 1dxz -0.001649 -0.000549 0.000862 0.001432 -0.005576 0.002977 32O 1dyz 0.015927 0.004564 0.003548 0.001154 0.008330 0.000151 32O 1dx2y2 0.000942 0.006965 -0.000900 0.002366 -0.000661 -0.003222 32O 1dxy 0.006697 -0.012560 -0.010696 -0.000907 0.000568 0.008231 32O 2dz2 -0.275127 -0.044650 0.004095 -0.020178 -0.149502 -0.000771 32O 2dxz 0.345295 -0.071291 -0.012963 0.036718 0.189371 0.052580 32O 2dyz -0.455272 0.025805 0.021288 -0.042074 -0.274391 -0.034752 32O 2dx2y2 0.142340 0.015289 -0.007596 0.020470 0.078895 -0.000288 32O 2dxy -0.173301 0.034781 -0.014532 -0.013765 -0.109787 -0.017254 32O 1f0 0.030931 0.003158 -0.004972 0.003712 0.014968 0.001617 32O 1f+1 0.040983 -0.004991 0.001867 0.002452 0.021890 0.004056 32O 1f-1 0.064143 0.010596 0.000716 0.007441 0.035511 0.000935 32O 1f+2 -0.008899 -0.000949 0.003167 -0.000789 -0.001170 -0.001975 32O 1f-2 -0.097632 0.002984 -0.003866 -0.014964 -0.057046 -0.007557 32O 1f+3 0.012105 0.000859 -0.001758 0.002866 0.005294 -0.000862 32O 1f-3 0.052096 -0.025320 -0.018068 0.006520 0.027388 0.016733 33O 1s -0.003021 0.000231 0.001323 -0.004256 -0.004953 0.006383 33O 2s -0.009199 0.004407 0.003166 -0.014944 -0.017165 0.020834 33O 3s 0.072818 -0.138400 -0.011587 0.118638 0.125435 -0.144459 33O 4s -0.247507 0.689702 0.040218 -0.212817 -0.146118 0.179373 33O 5s 0.595347 -0.076575 -0.373631 0.781132 0.206176 -0.661225 33O 1pz 0.023266 0.043051 -0.072613 -0.016007 0.024919 0.005014 33O 1px 0.007932 -0.022502 -0.050540 -0.044639 -0.032240 0.013569 33O 1py 0.062940 0.009266 -0.039211 0.006405 -0.032017 0.017901 33O 2pz -0.041393 0.108036 0.098436 0.061002 -0.016748 -0.093407 33O 2px 0.035428 -0.213008 0.105772 0.058174 0.002735 0.043392 33O 2py -0.156203 0.001354 0.047842 0.018652 0.089880 -0.060392 33O 3pz -0.002431 0.370158 0.042188 0.115871 0.163350 -0.145479 33O 3px -0.215667 -0.117250 0.056565 -0.307329 -0.017335 0.336107 33O 3py -0.125926 0.138707 -0.069271 -0.088379 0.008433 0.045413 33O 1dz2 -0.022443 -0.002461 0.016357 -0.000177 0.012888 0.003240 33O 1dxz 0.006040 0.009469 -0.019953 0.002501 0.009105 0.000497 33O 1dyz -0.005693 -0.003780 0.011292 0.001396 -0.000176 -0.001284 33O 1dx2y2 -0.000887 -0.010184 -0.015875 -0.001047 0.001864 0.000701 33O 1dxy 0.008363 -0.004882 -0.009886 0.000304 -0.000760 0.000502 33O 2dz2 0.035866 -0.030377 -0.034101 -0.020860 0.010490 0.010997 33O 2dxz -0.019384 -0.081915 0.011361 -0.009444 0.003810 0.031087 33O 2dyz -0.006615 -0.039245 -0.041860 0.041951 -0.002516 -0.002815 33O 2dx2y2 -0.046915 0.072127 -0.003038 -0.050138 -0.001960 -0.034924 33O 2dxy 0.064901 0.001203 0.061487 -0.010220 -0.007629 0.003199 33O 1f0 0.011429 0.000070 -0.014305 0.007614 0.014228 0.002239 33O 1f+1 0.018016 -0.018760 -0.023985 -0.014648 -0.008485 0.003986 33O 1f-1 0.008823 0.012704 -0.021459 -0.010824 -0.007411 -0.012079 33O 1f+2 -0.008607 0.002836 0.007782 -0.011302 0.001871 -0.005265 33O 1f-2 -0.005319 -0.007667 -0.011432 -0.001174 0.002936 0.002834 33O 1f+3 0.010931 -0.006305 -0.000979 0.050443 0.042235 0.013868 33O 1f-3 -0.000324 -0.019177 -0.017624 0.005871 0.001220 0.006200 34O 1s 0.000620 0.007943 0.000867 0.004733 0.004845 0.002805 34O 2s 0.000644 0.022491 0.003449 0.016339 0.016779 0.011911 34O 3s 0.004832 -0.039510 -0.067048 -0.130597 -0.153334 -0.151353 34O 4s 0.015042 -0.494591 0.370919 0.259217 0.383778 0.493895 34O 5s -0.393547 -0.865277 -0.069042 -0.954831 -0.534696 -0.080444 34O 1pz -0.009344 -0.017887 -0.080199 -0.006979 0.017589 0.033684 34O 1px 0.022161 -0.071678 0.003613 -0.023319 0.015733 -0.011256 34O 1py 0.073848 0.017556 0.059281 -0.026142 -0.026908 -0.008028 34O 2pz 0.002511 0.062636 0.174963 -0.019300 -0.029498 -0.104538 34O 2px -0.040015 -0.353256 0.171526 0.002564 0.010539 0.189843 34O 2py -0.149820 0.090908 -0.098780 0.077969 0.056135 -0.024884 34O 3pz 0.037482 -0.005712 0.060900 0.152565 0.157243 0.124910 34O 3px -0.160216 -0.618369 0.217086 -0.342613 -0.094153 0.171547 34O 3py -0.065722 0.191688 -0.040403 -0.107225 -0.197031 -0.075445 34O 1dz2 0.002516 -0.008505 -0.013371 -0.000548 0.001450 0.010058 34O 1dxz 0.013494 -0.003134 0.010694 0.001625 -0.001241 0.002880 34O 1dyz -0.005897 -0.005454 0.007091 0.001817 0.001255 0.001871 34O 1dx2y2 0.003251 0.018274 -0.007423 0.000838 -0.006905 0.003554 34O 1dxy -0.024333 -0.006302 -0.022596 -0.006220 0.003682 0.000194 34O 2dz2 0.035294 0.067829 -0.059733 -0.032899 0.009566 -0.046233 34O 2dxz -0.050122 0.088203 0.040749 -0.054057 0.018462 -0.051671 34O 2dyz 0.006583 -0.042295 0.012908 0.038643 0.008806 0.031168 34O 2dx2y2 0.006046 -0.127711 0.061007 -0.007711 0.006080 0.082077 34O 2dxy -0.000347 0.021976 0.068771 0.026550 -0.002789 0.019937 34O 1f0 -0.004070 0.027513 0.004901 -0.018923 0.008217 -0.032582 34O 1f+1 -0.011834 0.024733 0.001736 0.031817 -0.013598 0.040155 34O 1f-1 -0.012514 0.012747 -0.001791 0.025421 -0.010438 0.016621 34O 1f+2 0.010213 -0.004788 0.006237 0.006350 -0.004260 0.008452 34O 1f-2 0.011992 0.004387 0.015761 0.001952 0.003719 -0.007892 34O 1f+3 -0.010158 -0.009903 -0.020307 -0.012888 0.006794 -0.012727 34O 1f-3 0.013437 -0.033598 0.036879 0.002242 -0.005594 0.022787 35O 1s 0.001014 -0.000235 -0.001757 -0.003891 -0.003846 0.006679 35O 2s 0.004769 0.003122 -0.004799 -0.013725 -0.012480 0.022016 35O 3s -0.071466 -0.135986 0.025119 0.107063 0.078435 -0.155134 35O 4s 0.249827 0.716933 0.019467 -0.178370 -0.032828 0.203746 35O 5s 0.163490 0.056797 0.026665 0.841106 0.062772 -0.767707 35O 1pz -0.052749 0.055954 0.090279 -0.030558 0.008355 0.013858 35O 1px 0.012550 0.042943 0.001359 0.030286 0.043673 -0.006034 35O 1py -0.076434 0.026409 0.016841 0.008458 -0.002925 0.016533 35O 2pz 0.086729 -0.069669 -0.154000 0.058133 -0.028651 -0.065260 35O 2px 0.087814 0.235472 -0.021491 -0.023029 -0.035060 -0.093758 35O 2py 0.234866 0.105779 -0.015286 0.044988 0.043178 -0.099635 35O 3pz -0.160944 0.317797 0.144909 -0.101512 0.095628 0.081961 35O 3px 0.109281 0.340951 0.089919 0.342161 0.022953 -0.315641 35O 3py -0.028516 0.275105 0.193190 0.027819 -0.057081 -0.071083 35O 1dz2 0.005471 0.006705 0.008717 0.005095 0.011837 0.001117 35O 1dxz 0.018197 -0.008803 -0.029279 0.002934 0.001332 0.001706 35O 1dyz 0.000529 -0.009049 -0.021761 -0.000141 -0.006022 -0.002642 35O 1dx2y2 0.000707 -0.007100 0.010290 0.000071 0.001872 0.001665 35O 1dxy 0.007184 -0.010628 -0.011289 0.000628 -0.003315 -0.000789 35O 2dz2 -0.011710 -0.068120 0.021845 -0.015652 0.012016 0.026553 35O 2dxz -0.013674 0.009044 0.022786 -0.010358 0.023422 0.009626 35O 2dyz -0.021502 -0.030465 -0.010074 0.033537 0.012350 0.005949 35O 2dx2y2 0.004454 0.073410 -0.047184 -0.062475 -0.009364 -0.032813 35O 2dxy 0.107407 0.073202 0.035400 0.020917 -0.011259 -0.037673 35O 1f0 -0.010148 -0.001479 0.024659 -0.029493 -0.012055 -0.002890 35O 1f+1 -0.019025 -0.003465 0.014209 0.010088 0.016067 0.006739 35O 1f-1 -0.010721 0.011787 0.009525 0.005423 0.009275 -0.004519 35O 1f+2 0.012299 0.006910 -0.013709 -0.010127 -0.005535 -0.004023 35O 1f-2 0.011610 0.015930 0.003872 -0.023710 -0.021633 -0.016537 35O 1f+3 -0.002522 0.012731 -0.014014 -0.022160 -0.018133 -0.010527 35O 1f-3 0.009312 -0.010627 0.005083 -0.025152 -0.030908 -0.000624 552 553 554 555 556 557 3.94670 3.94931 3.97291 4.00409 4.05028 4.11234 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.002707 -0.005315 0.001304 -0.000368 -0.012681 0.001429 0Cu 2s -0.002881 -0.004956 0.001256 -0.000360 -0.014084 0.001396 0Cu 3s -0.041969 -0.081237 0.020008 -0.005657 -0.197522 0.021950 0Cu 4s 0.068313 0.126123 -0.030923 0.008928 0.333819 -0.034708 0Cu 5s -0.169444 -0.310130 0.044114 -0.020675 -0.717146 0.078644 0Cu 6s 0.083620 0.074131 -0.013026 0.004559 -0.189200 -0.003158 0Cu 1pz -0.002876 0.001940 0.003319 -0.001979 -0.007143 -0.005643 0Cu 1px 0.001224 0.004880 0.002000 -0.000766 0.020633 -0.002220 0Cu 1py 0.001373 -0.000424 0.001241 0.000266 0.003524 -0.002677 0Cu 2pz 0.012019 -0.008364 -0.012437 0.007843 0.030063 0.023625 0Cu 2px -0.004874 -0.020340 -0.007830 0.003102 -0.086793 0.009163 0Cu 2py -0.005710 0.002013 -0.005147 -0.001175 -0.014388 0.011214 0Cu 3pz -0.026289 0.021442 0.011775 -0.012774 -0.066492 -0.051672 0Cu 3px 0.008129 0.043447 0.012220 -0.005660 0.188715 -0.018689 0Cu 3py 0.012102 -0.006598 0.009657 0.002692 0.026136 -0.024345 0Cu 1dz2 -0.003032 -0.008533 -0.047609 0.072533 0.048631 -0.077185 0Cu 1dxz -0.063894 0.116738 0.201985 -0.014434 0.097351 -0.011510 0Cu 1dyz -0.077827 0.115678 0.123274 -0.087681 -0.000623 -0.202139 0Cu 1dx2y2 -0.054873 0.052149 0.111206 0.018485 -0.121432 -0.027746 0Cu 1dxy -0.008490 0.044752 0.065160 -0.004592 0.018203 -0.112601 0Cu 2dz2 0.008639 0.011459 0.078363 -0.135053 -0.084791 0.137987 0Cu 2dxz 0.108259 -0.195059 -0.349194 0.025257 -0.171148 0.023914 0Cu 2dyz 0.134762 -0.200077 -0.221658 0.135675 0.001473 0.368544 0Cu 2dx2y2 0.091439 -0.089202 -0.193249 -0.035853 0.212864 0.050290 0Cu 2dxy 0.015655 -0.079002 -0.116845 0.000545 -0.032497 0.205674 0Cu 3dz2 -0.044841 0.025233 -0.063710 0.178155 0.050567 -0.209680 0Cu 3dxz -0.084128 0.130308 0.327523 -0.031938 0.126845 -0.023476 0Cu 3dyz -0.170030 0.240723 0.254221 0.024958 -0.006674 -0.583339 0Cu 3dx2y2 -0.065406 0.089965 0.181675 0.050464 -0.146323 -0.075762 0Cu 3dxy -0.033522 0.104525 0.126291 0.058360 0.049963 -0.295672 0Cu 4pz 0.006262 0.004368 0.252827 -0.013497 0.217141 0.120465 0Cu 4px -0.025621 -0.055114 0.040376 0.000676 -0.457085 0.036576 0Cu 4py -0.005752 0.021671 0.035536 0.006228 0.002871 0.030237 0Cu 4dz2 0.001121 -0.019856 0.103182 -0.095193 -0.205275 0.431230 0Cu 4dxz 0.069373 -0.179929 -0.053350 -0.006031 -0.334322 -0.092433 0Cu 4dyz 0.205579 -0.242279 0.229829 -0.146229 -0.056497 1.063823 0Cu 4dx2y2 0.108144 0.014977 0.004600 -0.032362 0.579328 0.099648 0Cu 4dxy 0.095849 -0.066788 0.101182 -0.074305 0.284884 0.384401 0Cu 1f0 0.001224 -0.001452 0.000938 0.000655 -0.003230 0.005978 0Cu 1f+1 -0.001313 0.001842 -0.002736 -0.002211 0.001621 -0.003698 0Cu 1f-1 -0.000587 0.001164 -0.006134 0.004550 -0.002156 0.005977 0Cu 1f+2 0.002300 -0.004915 0.006594 0.001895 0.002943 0.004779 0Cu 1f-2 -0.000599 0.000614 -0.000892 -0.007561 -0.000039 -0.014443 0Cu 1f+3 -0.001537 0.002108 -0.004141 -0.000032 0.002279 -0.000125 0Cu 1f-3 0.001335 -0.002149 0.000486 0.003470 0.002968 0.010038 1Cu 1s -0.003009 -0.005194 -0.001660 0.000037 0.011892 0.000952 1Cu 2s -0.003212 -0.004895 -0.001596 0.000019 0.013331 0.001047 1Cu 3s -0.046671 -0.079475 -0.025458 0.000543 0.185460 0.014820 1Cu 4s 0.075960 0.123709 0.039516 -0.000624 -0.315668 -0.024638 1Cu 5s -0.183245 -0.307389 -0.067543 -0.003478 0.698943 0.070168 1Cu 6s 0.090240 0.072062 0.020387 0.003908 0.171590 -0.017180 1Cu 1pz 0.003118 -0.002409 0.003034 -0.002117 -0.007326 0.007595 1Cu 1px -0.001121 -0.005021 0.001684 -0.000978 0.020623 0.002432 1Cu 1py -0.000702 0.000142 0.000855 0.000265 0.004254 0.005284 1Cu 2pz -0.012867 0.010061 -0.011261 0.008431 0.030838 -0.032128 1Cu 2px 0.004503 0.020847 -0.006523 0.003981 -0.086742 -0.010150 1Cu 2py 0.002982 -0.000828 -0.003585 -0.001178 -0.017434 -0.022280 1Cu 3pz 0.026794 -0.022709 0.008776 -0.014060 -0.068285 0.071895 1Cu 3px -0.007659 -0.043957 0.009350 -0.007379 0.188327 0.021469 1Cu 3py -0.007243 0.004506 0.006735 0.002785 0.032506 0.049493 1Cu 1dz2 0.001123 -0.010606 0.035507 -0.071792 -0.045982 -0.075707 1Cu 1dxz -0.077097 0.139786 -0.173714 0.014387 -0.096423 -0.026383 1Cu 1dyz -0.086964 0.137283 -0.112867 0.087584 0.005248 -0.227072 1Cu 1dx2y2 -0.058548 0.066166 -0.100793 -0.016226 0.122120 -0.033198 1Cu 1dxy -0.023369 0.057074 -0.057689 0.007092 -0.022288 -0.148402 1Cu 2dz2 0.003521 0.011943 -0.056596 0.133112 0.080842 0.143096 1Cu 2dxz 0.131602 -0.235659 0.303064 -0.025489 0.170830 0.049218 1Cu 2dyz 0.156906 -0.247532 0.210765 -0.139588 -0.009646 0.434181 1Cu 2dx2y2 0.098872 -0.115307 0.177440 0.031472 -0.215958 0.063606 1Cu 2dxy 0.043567 -0.104396 0.106372 -0.006171 0.040113 0.277999 1Cu 3dz2 -0.044549 0.030987 0.044771 -0.176147 -0.047879 -0.242446 1Cu 3dxz -0.107952 0.169832 -0.295429 0.032858 -0.131104 -0.033469 1Cu 3dyz -0.204761 0.308456 -0.256303 -0.015728 0.018660 -0.708113 1Cu 3dx2y2 -0.074285 0.118177 -0.172011 -0.046087 0.156072 -0.101812 1Cu 3dxy -0.063670 0.136759 -0.120585 -0.051878 -0.054555 -0.374639 1Cu 4pz 0.000616 -0.031759 0.249914 -0.010507 0.221689 -0.163308 1Cu 4px 0.021461 0.052855 0.041650 0.000683 -0.445956 -0.039076 1Cu 4py 0.016755 -0.041338 0.039058 0.003595 -0.005926 -0.108513 1Cu 4dz2 -0.007836 -0.002246 -0.091761 0.109325 0.192126 0.367379 1Cu 4dxz 0.061589 -0.178306 0.018864 0.000796 0.344288 -0.025593 1Cu 4dyz 0.175230 -0.187800 -0.243295 0.197509 0.011349 0.976309 1Cu 4dx2y2 0.107108 0.021992 -0.007807 0.050200 -0.597032 0.101857 1Cu 4dxy 0.083668 -0.049952 -0.103981 0.097391 -0.302083 0.392900 1Cu 1f0 -0.001608 0.001781 0.001029 0.000758 -0.003152 -0.004669 1Cu 1f+1 0.001029 -0.001554 -0.002975 -0.002305 0.001662 0.005294 1Cu 1f-1 -0.000116 0.000006 -0.007164 0.004725 -0.002210 -0.003428 1Cu 1f+2 -0.002184 0.004465 0.007517 0.001906 0.003298 -0.006779 1Cu 1f-2 0.000591 -0.000743 -0.000470 -0.007876 -0.000224 0.017857 1Cu 1f+3 0.001390 -0.001604 -0.004873 0.000016 0.002428 -0.001148 1Cu 1f-3 -0.001559 0.002324 0.000704 0.003576 0.003004 -0.009844 2C 1s -0.002528 -0.000118 -0.002406 0.001426 -0.001332 -0.011417 2C 2s -0.007189 -0.000366 -0.005910 0.004358 -0.003842 -0.032474 2C 3s 0.053981 -0.019518 -0.119239 -0.016742 -0.002279 0.339364 2C 4s 0.021408 0.219875 1.254647 -0.179163 0.238569 -0.719102 2C 5s -0.760782 0.403200 -1.056145 0.128546 -0.263941 -1.246918 2C 1pz 0.082365 0.030039 0.036585 -0.025014 0.016773 0.176962 2C 1px 0.036243 -0.005873 0.001790 -0.009644 0.006405 0.036855 2C 1py 0.003321 -0.017816 -0.001948 -0.017526 0.013530 0.123218 2C 2pz -0.643113 -0.355326 0.419088 -0.346391 0.445489 -1.014943 2C 2px -0.657051 0.352137 0.362912 0.947705 -1.106910 0.001239 2C 2py 1.032705 0.606087 0.707122 0.138317 -0.183607 -0.073044 2C 3pz -0.099004 0.167772 -0.163511 0.089266 -0.115259 -0.284724 2C 3px 0.046043 -0.027788 -0.052514 -0.241130 0.165259 -0.102717 2C 3py -0.276461 -0.040051 -0.176961 -0.013371 0.030701 -0.240137 2C 1dz2 0.100622 0.005331 -0.008028 -0.062500 0.047889 0.121623 2C 1dxz 0.155264 0.058636 0.026010 0.056317 -0.021890 0.117746 2C 1dyz -0.088903 0.019084 0.058609 0.059061 -0.086836 0.019993 2C 1dx2y2 -0.155546 0.001550 -0.027834 0.118272 -0.125282 0.007650 2C 1dxy -0.100313 -0.125050 -0.066035 -0.115965 0.175814 -0.075918 2C 2dz2 -0.264269 -0.154611 -0.009021 -0.001981 0.033363 -0.234886 2C 2dxz -0.040762 0.085459 0.065934 -0.009540 -0.020510 -0.027838 2C 2dyz -0.119739 0.029795 0.146034 0.169049 -0.161322 -0.442878 2C 2dx2y2 -0.334749 -0.060528 -0.014815 0.169879 -0.210791 0.026619 2C 2dxy -0.186238 -0.137014 -0.031912 -0.284679 0.318223 -0.327251 2C 1f0 -0.315054 -0.193584 -0.182210 0.039274 -0.053333 0.179526 2C 1f+1 -0.350344 -0.098116 -0.180766 0.043622 -0.005906 0.058129 2C 1f-1 0.029896 -0.110940 -0.081484 -0.158521 0.157839 -0.195006 2C 1f+2 -0.099660 -0.076802 -0.017213 -0.086322 0.091657 0.114042 2C 1f-2 -0.060885 0.219591 0.154812 0.296950 -0.261405 0.128001 2C 1f+3 -0.073235 0.149455 0.052464 0.297576 -0.283221 -0.056314 2C 1f-3 0.035826 0.020497 0.014516 0.047087 -0.050403 0.087424 3C 1s -0.000399 -0.002396 -0.001799 0.002143 0.002309 0.010500 3C 2s -0.001272 -0.006899 -0.003615 0.006328 0.007363 0.029571 3C 3s -0.006145 0.075108 -0.101061 -0.032015 -0.067668 -0.297786 3C 4s 0.183183 -0.149693 0.828820 -0.147442 -0.023331 0.594037 3C 5s 0.222376 -0.730541 -0.633515 0.292537 0.138753 1.197922 3C 1pz -0.023957 0.016091 -0.002108 -0.022618 -0.028827 -0.098783 3C 1px 0.011192 0.004921 0.003785 -0.008951 -0.012258 -0.061411 3C 1py -0.046072 -0.073246 0.001915 0.036102 0.046308 0.156959 3C 2pz 1.040555 0.391474 0.233908 0.275649 0.377080 0.089691 3C 2px -0.242100 0.683607 0.058713 -0.968214 -1.157225 0.138230 3C 2py 0.455612 0.676636 -0.419376 -0.207282 -0.316452 -0.784304 3C 3pz -0.141062 -0.150737 0.001099 -0.043616 -0.025218 0.200981 3C 3px 0.061792 -0.190664 -0.057437 0.265015 0.198538 0.109745 3C 3py -0.132713 0.112355 0.146598 -0.012583 0.014844 -0.291421 3C 1dz2 -0.017992 0.099290 -0.013308 -0.096448 -0.146072 0.037746 3C 1dxz 0.166427 -0.010147 0.006150 0.103653 0.152617 -0.022541 3C 1dyz 0.098187 0.072274 0.002038 -0.030520 -0.007239 -0.002468 3C 1dx2y2 -0.094169 -0.173946 -0.003391 0.056670 0.092028 0.146871 3C 1dxy 0.029191 -0.048152 -0.003313 0.121397 0.096812 0.018812 3C 2dz2 0.228891 0.287360 -0.021910 -0.251031 -0.276826 -0.129618 3C 2dxz 0.246148 0.067725 0.026292 0.264261 0.300288 -0.006861 3C 2dyz 0.053244 0.170830 -0.105007 -0.056438 -0.116854 -0.436279 3C 2dx2y2 0.033129 0.083554 -0.042993 0.087747 0.089864 -0.119766 3C 2dxy 0.151893 -0.031574 -0.015180 0.037014 0.079449 -0.165996 3C 1f0 0.051984 -0.067239 0.007603 0.181446 0.175790 -0.142731 3C 1f+1 0.037406 0.080163 0.026085 -0.119974 -0.115269 -0.067726 3C 1f-1 -0.343702 -0.034769 -0.038504 -0.227666 -0.223774 -0.154644 3C 1f+2 -0.150114 0.096562 -0.053705 -0.212625 -0.197002 0.011829 3C 1f-2 0.089859 -0.116238 0.043877 0.175846 0.153154 -0.152728 3C 1f+3 -0.112380 -0.071947 -0.018840 0.098957 0.126242 -0.033168 3C 1f-3 0.174001 0.304430 0.044600 -0.183461 -0.160407 0.084388 4C 1s -0.007052 -0.004246 -0.011646 0.003505 -0.002910 -0.002478 4C 2s -0.020089 -0.010616 -0.030051 0.009055 -0.007265 -0.012435 4C 3s 0.195728 0.018424 0.056855 -0.041889 0.042757 0.729431 4C 4s -0.190204 0.332226 0.740195 -0.166363 0.077608 -3.024558 4C 5s -0.267019 0.242485 0.433678 -0.071268 0.056264 -1.796896 4C 1pz -0.099345 -0.052164 -0.183510 0.047817 -0.028555 -0.006007 4C 1px -0.041859 -0.005003 -0.007064 -0.005959 -0.033447 0.020780 4C 1py 0.027017 0.011086 -0.093916 0.027060 -0.030725 0.012250 4C 2pz 0.170750 0.367398 1.386892 -0.280155 0.319502 -1.770419 4C 2px 0.277399 -0.108097 0.146817 0.334977 -0.408121 -0.105058 4C 2py -0.407057 -0.096239 0.753266 -0.050211 0.030345 -1.051159 4C 3pz -0.678238 0.627395 -0.588790 -0.020456 -0.251104 -1.681169 4C 3px -0.100001 0.125899 -0.345554 0.150631 0.305863 -0.370591 4C 3py -0.463518 0.425064 -0.431177 0.004128 -0.053258 -1.171870 4C 1dz2 0.012354 -0.045934 0.040050 -0.081835 0.072978 0.143971 4C 1dxz -0.038131 0.040883 0.001821 0.066959 -0.050702 0.202124 4C 1dyz 0.100559 0.061152 0.205954 -0.040893 0.043216 0.010431 4C 1dx2y2 -0.041033 0.008043 0.026123 0.020559 -0.017145 -0.164670 4C 1dxy 0.003997 0.059140 0.089961 0.017033 -0.023062 -0.058168 4C 2dz2 -0.369592 -0.230999 -0.569783 0.036380 0.045631 0.069560 4C 2dxz -0.159447 -0.103810 -0.298372 0.172067 -0.274102 0.282249 4C 2dyz 0.180427 0.021186 -0.369154 0.030043 -0.071809 -0.128156 4C 2dx2y2 -0.281567 -0.065033 0.288196 -0.113442 0.097338 -0.432458 4C 2dxy -0.111130 0.113734 0.120703 0.207379 -0.240861 -0.166245 4C 1f0 0.251930 0.275297 0.134022 0.315366 -0.285961 0.200814 4C 1f+1 0.256665 -0.105471 -0.183284 -0.291299 0.246720 0.314683 4C 1f-1 0.041311 0.037270 0.088756 -0.011376 0.000861 0.022136 4C 1f+2 0.222193 0.073439 0.142826 -0.197866 0.192658 -0.442609 4C 1f-2 0.087415 -0.095917 -0.032791 -0.216783 0.218865 -0.098897 4C 1f+3 0.006029 -0.011132 0.054640 -0.157162 0.181677 -0.089361 4C 1f-3 -0.142888 -0.053458 -0.218228 -0.005819 0.055397 0.335078 5C 1s -0.005553 -0.003815 -0.004281 0.004264 0.004642 0.002196 5C 2s -0.014163 -0.012134 -0.010510 0.011142 0.011759 0.011755 5C 3s 0.042407 0.175821 -0.013759 -0.089460 -0.085621 -0.670275 5C 4s 0.354180 -0.396358 0.447003 -0.003308 -0.078679 2.785676 5C 5s 0.218692 -0.214601 0.257920 0.089182 0.036046 1.680809 5C 1pz 0.037461 0.009998 -0.031925 0.020181 0.035604 -0.003762 5C 1px -0.025297 0.015034 -0.061275 0.032889 -0.016847 -0.004062 5C 1py 0.074821 0.065919 0.086975 -0.044168 -0.046916 0.001285 5C 2pz -0.269923 -0.313274 0.359853 0.076751 0.127049 0.854511 5C 2px 0.095241 -0.214586 0.405274 -0.394667 -0.446349 0.485603 5C 2py -0.377969 0.027674 -0.789577 0.016617 -0.107622 -1.485701 5C 3pz 0.288848 -0.447513 -0.398989 0.176757 -0.124834 0.979834 5C 3px 0.198272 -0.285524 0.054255 -0.057562 0.383986 0.667785 5C 3py -0.473841 0.706947 0.424716 -0.226363 0.029291 -1.657079 5C 1dz2 0.021858 0.002087 -0.016607 0.031183 0.029044 -0.055561 5C 1dxz -0.006498 0.059325 0.018240 -0.026374 -0.029317 -0.096304 5C 1dyz -0.105692 -0.010325 -0.115988 0.021503 0.017105 -0.035972 5C 1dx2y2 -0.001866 0.007301 0.004904 -0.009420 0.005064 0.237984 5C 1dxy 0.024775 -0.079262 -0.026001 0.110611 0.114150 0.060857 5C 2dz2 0.292555 0.230334 -0.053122 0.096043 0.119252 -0.236358 5C 2dxz 0.056640 0.193920 -0.248578 -0.143312 -0.183347 -0.216905 5C 2dyz -0.191408 -0.032771 0.191254 -0.148922 -0.169195 -0.249293 5C 2dx2y2 0.238515 0.173055 0.247908 -0.164839 -0.237246 0.225966 5C 2dxy 0.147053 -0.153712 0.212991 0.031627 0.153258 0.164541 5C 1f0 -0.057989 -0.009224 -0.039129 -0.017385 -0.058814 -0.176164 5C 1f+1 -0.158883 -0.063553 -0.070675 -0.018821 0.024082 -0.229505 5C 1f-1 0.314392 0.105911 0.037984 0.072740 0.093678 0.085813 5C 1f+2 0.080981 -0.110001 -0.051792 0.258068 0.251294 -0.025350 5C 1f-2 0.063999 0.096766 0.051527 -0.025179 -0.004925 0.292654 5C 1f+3 0.138376 -0.022306 -0.024809 0.357374 0.318665 -0.331440 5C 1f-3 -0.026514 -0.288209 0.112826 0.311637 0.315817 0.269952 6C 1s -0.006245 -0.004132 0.003895 -0.004018 -0.004285 0.001914 6C 2s -0.016006 -0.012899 0.009495 -0.010546 -0.011038 0.010928 6C 3s 0.057816 0.167944 0.028868 0.077511 0.090339 -0.628128 6C 4s 0.327834 -0.299862 -0.477421 0.042447 0.013324 2.689866 6C 5s 0.189459 -0.151579 -0.287662 0.012850 -0.081883 1.652841 6C 1pz -0.037443 -0.005246 -0.029284 0.019758 0.034126 0.013481 6C 1px 0.021237 -0.002364 -0.065197 0.033496 -0.016117 0.001628 6C 1py -0.077237 -0.079547 0.081618 -0.043347 -0.044967 -0.007325 6C 2pz 0.275731 0.276820 0.375478 0.064821 0.109865 -0.825313 6C 2px -0.075467 0.148361 0.413846 -0.400366 -0.434327 -0.440763 6C 2py 0.383537 0.064500 -0.801536 0.032763 -0.084108 1.372297 6C 3pz -0.302357 0.491777 -0.335703 0.107310 -0.072331 -1.111708 6C 3px -0.173348 0.250507 0.090052 -0.102402 0.418144 -0.672851 6C 3py 0.477065 -0.746830 0.326351 -0.114262 -0.052500 1.749339 6C 1dz2 0.020467 0.001186 0.010798 -0.028816 -0.026386 -0.049846 6C 1dxz -0.006451 0.063317 -0.010943 0.026258 0.028051 -0.085327 6C 1dyz -0.110999 -0.023678 0.117789 -0.018658 -0.014967 -0.040215 6C 1dx2y2 -0.000926 0.005534 0.002835 0.007636 -0.002889 0.208060 6C 1dxy 0.023709 -0.084035 0.008893 -0.108476 -0.109757 0.054274 6C 2dz2 0.306849 0.227382 0.059089 -0.101935 -0.111378 -0.234676 6C 2dxz 0.065475 0.158299 0.271494 0.131830 0.181795 -0.198476 6C 2dyz -0.194361 -0.016914 -0.176048 0.140248 0.172946 -0.215600 6C 2dx2y2 0.252702 0.197676 -0.239651 0.176852 0.232071 0.239975 6C 2dxy 0.143623 -0.115749 -0.245981 -0.024878 -0.144013 0.146206 6C 1f0 0.062900 0.014766 -0.044118 -0.015482 -0.054076 0.161048 6C 1f+1 0.168540 0.069921 -0.070894 -0.014749 0.024806 0.209390 6C 1f-1 -0.324271 -0.110874 0.049154 0.070948 0.089248 -0.071902 6C 1f+2 -0.086016 0.118176 -0.019785 0.252876 0.244074 0.026490 6C 1f-2 -0.067907 -0.100874 0.037382 -0.026238 -0.005517 -0.259108 6C 1f+3 -0.144059 0.023378 0.004639 0.353831 0.310676 0.313070 6C 1f-3 0.029534 0.278438 0.156179 0.306327 0.310326 -0.244254 7C 1s -0.005293 -0.006222 0.011376 -0.004517 0.003978 -0.000644 7C 2s -0.015487 -0.015797 0.029254 -0.011743 0.010075 -0.007093 7C 3s 0.179132 0.032528 -0.055568 0.075580 -0.078647 0.470695 7C 4s -0.295773 0.449113 -0.720630 0.104418 -0.017122 -2.105089 7C 5s -0.317707 0.299251 -0.392639 -0.047437 0.053532 -1.540416 7C 1pz 0.069654 0.087196 -0.180795 0.053530 -0.033491 -0.012496 7C 1px 0.038075 0.005724 -0.008559 -0.004386 -0.035041 -0.016657 7C 1py -0.035005 -0.002329 -0.093104 0.030086 -0.033608 -0.020282 7C 2pz -0.003706 -0.600862 1.360322 -0.239083 0.239782 1.117892 7C 2px -0.250079 0.079968 0.197284 0.349200 -0.442638 -0.059537 7C 2py 0.448246 0.023944 0.758053 -0.017075 -0.030243 0.622293 7C 3pz 0.620381 -0.560622 -0.669139 0.095609 -0.317759 1.689200 7C 3px 0.064891 -0.058022 -0.358453 0.171568 0.292094 0.294705 7C 3py 0.414730 -0.361142 -0.484790 0.081934 -0.096626 1.168563 7C 1dz2 0.008676 -0.044377 -0.046064 0.089362 -0.085315 0.058598 7C 1dxz -0.033631 0.036098 0.012342 -0.063929 0.043832 0.132272 7C 1dyz 0.069121 0.098622 -0.203618 0.049987 -0.052742 -0.016226 7C 1dx2y2 -0.037830 0.006078 -0.026428 -0.021468 0.022525 -0.097706 7C 1dxy -0.005632 0.071426 -0.082318 -0.014404 0.022684 -0.034411 7C 2dz2 -0.280966 -0.345982 0.557709 -0.030060 -0.054243 0.044760 7C 2dxz -0.128129 -0.152011 0.292012 -0.167700 0.270095 0.180926 7C 2dyz 0.207121 -0.020498 0.362829 -0.037532 0.073636 -0.092128 7C 2dx2y2 -0.297425 -0.036717 -0.280481 0.095263 -0.082290 -0.265094 7C 2dxy -0.124039 0.135924 -0.102278 -0.220860 0.256691 -0.087975 7C 1f0 -0.218002 -0.316520 0.102945 0.314535 -0.286895 -0.151861 7C 1f+1 -0.255188 0.112444 -0.151644 -0.299261 0.264614 -0.166644 7C 1f-1 -0.027232 -0.052408 0.080338 -0.015568 0.005269 -0.022136 7C 1f+2 -0.189575 -0.118259 0.153320 -0.189314 0.179528 0.291129 7C 1f-2 -0.081755 0.088699 -0.002902 -0.220147 0.219663 0.076484 7C 1f+3 -0.004537 0.002851 0.063199 -0.159298 0.182285 0.073645 7C 1f-3 0.112425 0.095018 -0.220845 -0.016101 0.072783 -0.197916 8C 1s -0.000427 -0.002763 0.001564 -0.002004 -0.002172 0.009334 8C 2s -0.001423 -0.007774 0.002908 -0.005911 -0.006822 0.026123 8C 3s -0.004438 0.068323 0.107909 0.027276 0.057225 -0.269452 8C 4s 0.186139 -0.058834 -0.842778 0.161738 0.050580 0.582189 8C 5s 0.226887 -0.810686 0.535450 -0.210059 -0.197118 1.295894 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0.022541 33O 1f-2 -0.000874 0.010304 -0.001843 -0.013373 0.022845 -0.010996 33O 1f+3 0.027889 0.035817 -0.016821 -0.025839 0.023311 0.017004 33O 1f-3 0.003223 0.004473 -0.012857 0.004066 -0.012448 0.014142 34O 1s -0.000585 -0.002591 -0.004689 0.003468 0.002129 0.015532 34O 2s -0.002795 -0.008671 -0.015296 0.010286 0.005600 0.046738 34O 3s 0.038244 0.064800 0.077856 -0.038084 0.002390 -0.214767 34O 4s -0.093441 -0.172302 0.084058 -0.095503 -0.203297 0.036638 34O 5s -0.248851 0.618954 0.352435 -0.318710 -0.378774 -2.271179 34O 1pz -0.011008 -0.041256 -0.025549 -0.033868 -0.004692 -0.024796 34O 1px 0.008003 0.020266 0.024653 -0.025723 0.015157 -0.111303 34O 1py -0.037588 0.028872 -0.012099 -0.004675 -0.025136 0.039682 34O 2pz 0.059767 0.074131 0.077739 0.016616 -0.041857 0.103737 34O 2px -0.066874 0.003826 0.157628 -0.100011 -0.235781 -0.368865 34O 2py 0.068496 -0.001185 -0.004755 0.217883 0.264192 0.002117 34O 3pz 0.054548 -0.244759 0.078143 0.049598 0.152716 0.342145 34O 3px -0.115598 0.074509 0.420571 -0.189366 0.133138 -0.927782 34O 3py -0.124383 0.139404 -0.245751 -0.031962 -0.215723 -0.176893 34O 1dz2 -0.006334 -0.001873 0.002312 -0.011545 -0.001733 -0.022233 34O 1dxz -0.007266 0.006602 0.003854 0.014230 0.015944 0.005193 34O 1dyz 0.000369 0.000442 -0.003525 0.010044 0.005313 0.009177 34O 1dx2y2 -0.006152 -0.003235 -0.009226 -0.004091 -0.006913 0.018380 34O 1dxy 0.010319 -0.019301 -0.004827 -0.037944 -0.026221 -0.020441 34O 2dz2 0.017661 -0.002699 -0.034450 0.008661 0.038771 0.122396 34O 2dxz 0.041753 -0.005504 0.005556 -0.059214 -0.052881 0.035709 34O 2dyz 0.000295 -0.029645 0.016163 0.029494 0.008636 0.034308 34O 2dx2y2 -0.037307 0.017174 0.080742 0.011613 -0.001369 -0.203345 34O 2dxy -0.017620 0.014467 0.050980 0.206149 0.211898 0.091662 34O 1f0 0.014670 0.012064 -0.010802 0.003235 0.010109 0.002567 34O 1f+1 -0.026015 -0.021678 -0.002988 0.015649 0.015361 0.028605 34O 1f-1 -0.009748 -0.011952 0.006422 0.003018 0.002718 -0.009847 34O 1f+2 -0.009969 0.005969 -0.006216 0.016011 0.020697 0.019048 34O 1f-2 0.003637 0.005061 0.000930 -0.000581 -0.006693 0.043965 34O 1f+3 0.018624 -0.000781 -0.004239 0.001506 -0.002780 0.011064 34O 1f-3 -0.020513 0.014596 0.011361 0.034669 0.029621 -0.004582 35O 1s -0.004294 0.002679 0.000365 -0.005733 0.005915 -0.011285 35O 2s -0.013644 0.005875 0.006651 -0.018687 0.018887 -0.034848 35O 3s 0.089978 0.007556 -0.184300 0.119290 -0.107039 0.184042 35O 4s -0.132381 -0.152440 0.849502 -0.130133 0.048089 -0.167073 35O 5s 0.557468 -0.345763 -0.046309 0.466566 -0.697104 1.903120 35O 1pz 0.018172 -0.025065 0.031742 -0.004962 0.021646 0.057737 35O 1px 0.033032 0.017654 0.007935 0.019313 -0.004648 0.084711 35O 1py 0.004072 -0.052944 0.058301 0.045369 -0.015454 0.059986 35O 2pz -0.032538 -0.009735 -0.015842 0.191095 -0.229330 -0.182116 35O 2px -0.020022 -0.150766 0.346650 0.067468 -0.190135 0.183867 35O 2py 0.037061 0.084857 0.001908 0.002212 -0.107017 0.003698 35O 3pz -0.030360 0.023789 0.198416 -0.101042 0.331751 -0.299200 35O 3px 0.165721 -0.138528 0.158854 0.149177 0.057173 0.794055 35O 3py -0.077522 -0.059245 0.226431 0.008661 0.163030 0.109189 35O 1dz2 0.006336 0.008361 -0.000398 0.001175 -0.003738 0.011780 35O 1dxz -0.007151 0.027956 -0.013845 -0.041086 0.028355 -0.004439 35O 1dyz -0.006344 0.012182 -0.010498 -0.004762 0.003340 0.002872 35O 1dx2y2 0.002348 0.003522 -0.009249 0.001573 -0.007461 -0.009222 35O 1dxy -0.008213 0.017199 -0.014682 -0.013616 0.008455 -0.011921 35O 2dz2 -0.001442 0.032224 -0.075283 -0.003145 0.010745 -0.059387 35O 2dxz 0.033945 -0.064842 0.034701 0.180086 -0.192894 -0.062878 35O 2dyz 0.039633 -0.035528 -0.006950 0.128173 -0.109993 0.012117 35O 2dx2y2 -0.021660 -0.042493 0.110817 -0.039998 0.005747 0.106873 35O 2dxy 0.008238 -0.004160 0.045571 0.043797 -0.079643 0.099793 35O 1f0 -0.006458 -0.019744 -0.003051 0.036354 -0.034444 -0.006842 35O 1f+1 0.021392 -0.004116 -0.009567 0.004604 -0.001510 -0.007081 35O 1f-1 0.010521 -0.006455 0.013518 0.009176 -0.016027 -0.001017 35O 1f+2 -0.010053 0.012330 -0.002657 -0.022599 0.014536 -0.018195 35O 1f-2 -0.020714 -0.011540 0.021758 -0.023699 0.020056 0.037286 35O 1f+3 -0.017473 -0.009825 0.021462 -0.019097 0.017014 -0.002906 35O 1f-3 -0.025966 -0.003369 -0.006634 -0.017078 0.019217 -0.024538 558 559 560 561 562 563 4.11808 4.12307 4.12445 4.14780 4.15433 4.29919 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.006252 0.000779 -0.003555 0.000593 0.009983 0.000372 0Cu 2s 0.005963 0.000542 -0.004442 0.000900 0.007141 0.000312 0Cu 3s 0.095834 0.011619 -0.056180 0.009625 0.149256 0.005646 0Cu 4s -0.148927 -0.014808 0.102565 -0.019594 -0.195376 -0.007819 0Cu 5s 0.305900 -0.026680 -0.546313 0.132273 -0.213211 -0.012703 0Cu 6s 0.063230 0.074197 0.251353 -0.042148 0.307840 0.011202 0Cu 1pz 0.003049 -0.007901 -0.000369 -0.028181 -0.005204 0.001290 0Cu 1px -0.002297 -0.002703 0.001252 -0.010950 0.004327 0.000736 0Cu 1py 0.002831 0.006115 0.031385 0.001178 -0.011891 0.000143 0Cu 2pz -0.013542 0.033825 0.001166 0.118329 0.021048 -0.005558 0Cu 2px 0.009312 0.011931 -0.004301 0.045587 -0.016161 -0.003122 0Cu 2py -0.012806 -0.026433 -0.131474 -0.004747 0.050472 -0.000630 0Cu 3pz 0.033291 -0.077225 -0.000891 -0.256904 -0.036560 0.013040 0Cu 3px -0.016662 -0.029890 -0.001080 -0.094511 0.012741 0.006933 0Cu 3py 0.034386 0.061142 0.282585 0.007688 -0.115583 0.001634 0Cu 1dz2 -0.004950 0.036086 -0.033787 0.171998 -0.020561 -0.131182 0Cu 1dxz 0.002704 -0.087943 0.027360 -0.275831 -0.111880 0.042185 0Cu 1dyz 0.031791 -0.059494 -0.107889 -0.094058 0.015235 -0.284149 0Cu 1dx2y2 0.026476 -0.057952 -0.085884 -0.124938 0.118852 -0.024688 0Cu 1dxy 0.048105 0.051241 0.299793 -0.025123 -0.069448 -0.110293 0Cu 2dz2 0.009676 -0.062699 0.059646 -0.315220 0.030120 0.262694 0Cu 2dxz -0.003055 0.154406 -0.052865 0.510723 0.196972 -0.081738 0Cu 2dyz -0.060579 0.107529 0.197103 0.177480 -0.030182 0.571745 0Cu 2dx2y2 -0.052629 0.104549 0.162060 0.229684 -0.204740 0.051489 0Cu 2dxy -0.081914 -0.093884 -0.548693 0.045442 0.137189 0.222492 0Cu 3dz2 0.006300 0.018787 -0.049838 0.316635 0.012712 -0.374928 0Cu 3dxz -0.015076 -0.094691 0.055691 -0.517032 -0.143034 0.095793 0Cu 3dyz 0.119505 -0.122202 -0.203167 -0.159017 0.048942 -0.847153 0Cu 3dx2y2 0.088648 -0.087388 -0.181689 -0.220735 0.125218 -0.088093 0Cu 3dxy 0.036187 0.075092 0.518460 -0.031667 -0.173691 -0.331490 0Cu 4pz -0.036915 0.202662 0.028321 0.421777 -0.085338 -0.007050 0Cu 4px 0.016100 0.080267 0.157757 0.089722 0.317567 -0.001920 0Cu 4py -0.168847 -0.052045 -0.459868 0.037216 0.283101 -0.004381 0Cu 4dz2 0.049233 -0.158414 -0.009875 -0.336409 -0.255887 -0.022143 0Cu 4dxz -0.058922 0.142927 -0.266065 0.287703 -0.249160 -0.047932 0Cu 4dyz -0.108766 -0.010978 0.104457 -0.703930 -0.155367 -0.143210 0Cu 4dx2y2 -0.109023 0.201701 0.365100 -0.081226 0.441410 -0.016537 0Cu 4dxy -0.302817 -0.140255 0.028001 -0.321653 0.144701 -0.048036 0Cu 1f0 0.004426 0.001022 0.009035 0.004583 -0.003385 0.002490 0Cu 1f+1 0.001389 -0.005363 -0.000586 0.007098 0.001677 -0.003790 0Cu 1f-1 0.004730 -0.005834 0.006945 -0.008837 -0.003764 0.004206 0Cu 1f+2 -0.002446 0.009129 0.003600 0.002819 -0.001825 0.001598 0Cu 1f-2 0.009338 0.002809 0.002329 -0.000283 -0.001004 -0.007083 0Cu 1f+3 -0.007441 -0.005605 -0.002050 -0.000952 0.000823 0.000926 0Cu 1f-3 0.004341 -0.000985 -0.005586 -0.001564 0.003452 0.004323 1Cu 1s -0.002951 -0.002236 -0.005914 0.000790 0.010450 -0.000654 1Cu 2s -0.002398 -0.002231 -0.006688 0.001154 0.007428 -0.000645 1Cu 3s -0.044569 -0.034438 -0.092334 0.012750 0.156170 -0.010063 1Cu 4s 0.063362 0.054283 0.157615 -0.025025 -0.204641 0.015605 1Cu 5s 0.015316 -0.140820 -0.621511 0.145783 -0.212081 -0.039305 1Cu 6s -0.173503 -0.013864 0.206315 -0.043821 0.325242 0.006216 1Cu 1pz 0.002444 -0.010695 0.004051 0.026115 0.004691 -0.001176 1Cu 1px -0.001707 -0.004266 -0.000659 0.010414 -0.003959 -0.000478 1Cu 1py 0.018691 -0.001147 -0.025140 -0.001642 0.011057 -0.000194 1Cu 2pz -0.010969 0.045527 -0.017255 -0.109621 -0.018844 0.005108 1Cu 2px 0.007305 0.018182 0.001612 -0.043327 0.014652 0.002024 1Cu 2py -0.079214 0.003994 0.105159 0.006650 -0.046949 0.000816 1Cu 3pz 0.026903 -0.102401 0.039197 0.238215 0.031544 -0.012410 1Cu 3px -0.017337 -0.040228 0.008397 0.089767 -0.009903 -0.004250 1Cu 3py 0.177184 -0.004468 -0.224626 -0.011757 0.107833 -0.001697 1Cu 1dz2 0.048486 -0.077187 -0.006955 0.154095 -0.026736 -0.206020 1Cu 1dxz -0.030534 0.129574 -0.013194 -0.247246 -0.112061 0.060448 1Cu 1dyz 0.080669 0.013956 -0.102175 -0.089459 0.011247 -0.465746 1Cu 1dx2y2 0.031287 0.045991 -0.088555 -0.116009 0.124103 -0.052282 1Cu 1dxy -0.171838 0.009197 0.231363 -0.021852 -0.057975 -0.182932 1Cu 2dz2 -0.089273 0.138274 0.012306 -0.283917 0.041990 0.428535 1Cu 2dxz 0.055473 -0.233002 0.019377 0.461733 0.199213 -0.119815 1Cu 2dyz -0.147910 -0.024092 0.190267 0.172184 -0.023075 0.976278 1Cu 2dx2y2 -0.055728 -0.081879 0.168868 0.215241 -0.216625 0.112063 1Cu 2dxy 0.310576 -0.016903 -0.429017 0.041081 0.116737 0.384194 1Cu 3dz2 0.098397 -0.107515 -0.017818 0.291353 -0.000392 -0.646295 1Cu 3dxz -0.044443 0.179534 0.007235 -0.479340 -0.152324 0.150216 1Cu 3dyz 0.166129 -0.001543 -0.213101 -0.161086 0.043377 -1.515297 1Cu 3dx2y2 0.037456 0.054885 -0.198601 -0.211694 0.144902 -0.185336 1Cu 3dxy -0.234301 0.017127 0.433959 -0.034738 -0.155408 -0.598691 1Cu 4pz 0.006174 0.229954 -0.088307 -0.391959 0.093372 -0.001415 1Cu 4px 0.088732 0.051735 -0.167905 -0.086478 -0.323868 -0.010454 1Cu 4py -0.386988 0.051310 0.302027 -0.013931 -0.266095 0.000555 1Cu 4dz2 -0.162673 0.247755 -0.118785 -0.295537 -0.246218 -0.123683 1Cu 4dxz 0.195071 -0.240818 -0.131281 0.247350 -0.262787 -0.046380 1Cu 4dyz -0.270663 0.278918 0.029099 -0.670950 -0.146147 -0.429223 1Cu 4dx2y2 -0.114090 -0.081917 0.385989 -0.099256 0.438874 -0.052799 1Cu 4dxy 0.144336 0.255247 0.095747 -0.305345 0.131884 -0.160144 1Cu 1f0 0.010261 -0.001036 -0.005546 -0.005245 0.002718 -0.004365 1Cu 1f+1 -0.001247 -0.003263 0.002054 -0.007854 -0.001419 0.006709 1Cu 1f-1 0.009697 -0.009484 -0.001138 0.007557 0.003207 -0.007383 1Cu 1f+2 0.001991 0.007624 -0.006333 -0.002188 0.002495 -0.004764 1Cu 1f-2 0.005764 0.004806 0.000871 0.000170 0.001061 0.013627 1Cu 1f+3 -0.007972 -0.005777 -0.000309 0.000784 -0.000105 -0.001899 1Cu 1f-3 0.003151 -0.000665 0.007891 0.000974 -0.003437 -0.008719 2C 1s -0.007638 0.008270 -0.010061 0.005507 -0.009293 0.005666 2C 2s -0.023538 0.024945 -0.029608 0.015798 -0.027811 0.017867 2C 3s 0.258251 -0.232354 0.295800 -0.150170 0.339022 -0.287936 2C 4s -0.509975 0.267471 -0.453417 0.198657 -0.803553 0.941473 2C 5s -0.123248 -0.260811 -0.430818 0.751937 -0.107006 0.979496 2C 1pz 0.140387 -0.130551 0.168837 -0.091020 0.159626 -0.103152 2C 1px 0.029432 -0.025490 0.020481 -0.002649 0.037684 -0.023590 2C 1py 0.095680 -0.096104 0.112626 -0.050986 0.110540 -0.069101 2C 2pz -0.918573 0.682153 -0.625800 0.041822 -1.227999 1.384835 2C 2px -0.001023 -0.002248 -0.961498 1.193807 0.119477 0.309695 2C 2py -0.075214 0.179208 -0.284394 0.268942 -0.183203 0.363711 2C 3pz 0.012652 -0.126659 -0.136794 0.226866 0.010765 0.083913 2C 3px -0.034536 -0.034855 0.125893 -0.211805 -0.071798 0.010733 2C 3py -0.064489 0.056720 -0.101237 0.112881 -0.116428 0.205723 2C 1dz2 0.075476 -0.045844 0.125672 -0.056160 0.068821 0.000000 2C 1dxz 0.099717 -0.053157 0.073567 -0.050162 0.092691 -0.045784 2C 1dyz -0.010897 -0.024134 -0.068602 0.093419 -0.000428 0.154677 2C 1dx2y2 0.006341 0.002124 -0.099443 0.131531 0.030050 -0.023348 2C 1dxy -0.067357 0.036095 0.071577 -0.192544 -0.096237 0.076873 2C 2dz2 -0.236230 0.174012 -0.260191 0.112721 -0.249376 0.201432 2C 2dxz -0.067090 0.042635 0.051635 -0.050412 -0.069921 -0.002951 2C 2dyz -0.388200 0.378651 -0.617348 0.396444 -0.475780 0.590782 2C 2dx2y2 0.050481 -0.086278 -0.168445 0.236993 0.105834 -0.054807 2C 2dxy -0.287670 0.207557 0.139632 -0.327082 -0.412970 0.274279 2C 1f0 0.124843 -0.129739 0.018586 0.102018 0.179726 -0.107750 2C 1f+1 0.013375 -0.041294 0.098407 -0.095198 0.005878 0.073240 2C 1f-1 -0.200640 0.179354 -0.037573 -0.049544 -0.219387 0.089672 2C 1f+2 0.101462 -0.104265 0.220681 -0.157201 0.092280 -0.157354 2C 1f-2 0.111399 -0.083302 -0.087332 0.078991 0.132618 -0.093278 2C 1f+3 -0.039013 0.066272 -0.304956 0.235889 -0.016244 0.097706 2C 1f-3 0.076303 -0.074651 0.007385 0.033755 0.088647 -0.003553 3C 1s 0.009464 0.011716 -0.003047 -0.001273 -0.010843 -0.005862 3C 2s 0.028551 0.034888 -0.009221 -0.003455 -0.032190 -0.018272 3C 3s -0.274117 -0.352140 0.112152 0.024402 0.377219 0.286343 3C 4s 0.352829 0.610798 -0.206609 0.014263 -0.850934 -0.933046 3C 5s -0.317615 0.602961 -0.185719 -0.557724 -0.351258 -0.985394 3C 1pz -0.098093 -0.121508 0.027603 0.002224 0.114207 0.062628 3C 1px -0.064961 -0.075270 0.035833 0.015992 0.065729 0.036806 3C 1py 0.152071 0.196182 -0.056567 -0.013306 -0.184752 -0.105736 3C 2pz 0.293311 0.069380 -0.357046 -0.238881 -0.099987 -0.260301 3C 2px -0.051438 0.318016 0.970489 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1f+1 0.221183 -0.196283 0.496741 -0.257926 0.182757 -0.108070 4C 1f-1 -0.019872 -0.002175 0.066067 -0.016003 -0.029580 0.126820 4C 1f+2 -0.348059 0.313408 -0.119940 -0.021279 -0.386890 0.129699 4C 1f-2 -0.094315 0.078990 0.014556 -0.079311 -0.094813 0.066445 4C 1f+3 -0.067457 0.040808 0.038338 -0.201925 -0.094236 0.045716 4C 1f-3 0.258059 -0.219487 0.330164 -0.257586 0.242817 -0.128738 5C 1s 0.003902 0.004572 -0.004343 -0.002992 -0.006948 -0.010342 5C 2s 0.010555 0.013891 -0.011233 -0.007896 -0.018007 -0.016036 5C 3s -0.475550 -0.758444 0.156052 0.095625 0.553443 0.035525 5C 4s 1.461241 2.910250 -0.329865 -0.281962 -1.698224 0.668229 5C 5s 0.166067 0.878028 0.083263 -1.015533 -0.416956 -1.176353 5C 1pz 0.043118 0.011438 -0.015618 -0.013985 0.020830 0.027495 5C 1px 0.005840 0.021756 0.051180 0.037606 -0.018222 -0.001762 5C 1py -0.044179 -0.041516 0.027976 0.014038 -0.009737 -0.041514 5C 2pz 0.706519 1.049157 -0.584374 -0.321876 -0.863294 -0.645424 5C 2px 0.122073 0.730466 0.945036 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0.147125 5C 1f+1 -0.187908 -0.319243 -0.053708 0.002001 0.307126 0.137465 5C 1f-1 0.102171 0.074742 -0.052545 0.007122 -0.065412 -0.063486 5C 1f+2 0.004707 -0.080952 -0.192991 -0.157419 0.106098 0.108792 5C 1f-2 0.261013 0.334262 -0.087799 -0.077035 -0.270126 -0.055856 5C 1f+3 -0.206597 -0.379561 -0.150224 -0.314687 0.330901 0.097945 5C 1f-3 0.275971 0.336028 -0.229392 -0.218481 -0.255945 -0.085373 6C 1s -0.002482 -0.004924 -0.005304 -0.003639 -0.006778 -0.010383 6C 2s -0.008473 -0.013938 -0.013850 -0.009631 -0.017535 -0.016103 6C 3s 0.579568 0.693177 0.261280 0.163725 0.531103 0.028729 6C 4s -2.089513 -2.551493 -0.569576 -0.542432 -1.627081 0.691941 6C 5s -0.768903 -0.467086 0.023707 -1.064501 -0.405733 -1.168892 6C 1pz 0.025746 0.017816 0.034741 0.014431 -0.022416 -0.018205 6C 1px 0.031063 0.014276 -0.046244 -0.035305 0.015032 -0.025772 6C 1py -0.023738 -0.048793 -0.040111 -0.019979 0.010991 0.033537 6C 2pz 0.666416 1.032311 0.666798 0.411651 0.842208 0.572679 6C 2px 0.765575 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-0.186776 -0.042254 -0.126236 -0.151047 6C 1f+1 -0.286327 -0.271375 0.003797 -0.027029 -0.297611 -0.129252 6C 1f-1 0.087672 0.083626 0.088335 -0.001745 0.062550 0.060742 6C 1f+2 -0.107243 -0.048934 0.186306 0.152336 -0.102133 -0.099164 6C 1f-2 0.291503 0.309716 0.155990 0.104680 0.256187 0.060212 6C 1f+3 -0.364687 -0.346337 0.095440 0.286286 -0.319153 -0.077301 6C 1f-3 0.230888 0.325852 0.289357 0.249777 0.246967 0.085980 7C 1s 0.005619 -0.005205 -0.003155 0.004082 -0.006194 0.010416 7C 2s 0.017228 -0.014893 -0.008460 0.010984 -0.015681 0.016019 7C 3s -0.831142 0.601775 0.031337 -0.207462 0.490987 -0.017843 7C 4s 3.111577 -1.964806 0.134257 0.661587 -1.466292 -0.745306 7C 5s 0.940104 -0.659119 0.072470 1.009490 -0.154023 1.192687 7C 1pz -0.042402 0.039734 -0.009397 0.011009 -0.000528 0.034684 7C 1px -0.019122 0.010751 0.036883 -0.057372 -0.024379 0.028120 7C 1py -0.018718 0.042999 0.005648 -0.009861 -0.018832 0.031474 7C 2pz -1.908608 1.407858 -0.256239 0.070669 1.786013 -1.290088 7C 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-0.076895 0.240996 -0.099428 -0.228752 0.017328 7C 1f+1 0.491676 -0.354078 -0.204540 0.184812 -0.204285 0.102475 7C 1f-1 0.030176 -0.028282 -0.063135 0.015576 0.026613 -0.127707 7C 1f+2 -0.399472 0.340127 -0.178448 0.097745 0.419800 -0.144187 7C 1f-2 -0.086040 0.069026 -0.076463 0.096957 0.113938 -0.070106 7C 1f+3 -0.040740 0.007306 -0.070482 0.207245 0.104610 -0.056517 7C 1f-3 0.441775 -0.338892 -0.051070 0.192036 -0.272040 0.129360 8C 1s -0.010495 -0.011056 -0.005800 -0.002308 -0.010393 -0.005694 8C 2s -0.031085 -0.033257 -0.017342 -0.006455 -0.030884 -0.017807 8C 3s 0.297390 0.339474 0.177104 0.050904 0.366786 0.282083 8C 4s -0.449966 -0.574227 -0.223849 -0.014082 -0.847274 -0.917709 8C 5s -0.022496 -0.359180 -0.038268 -0.687166 -0.344720 -1.008725 8C 1pz -0.108130 -0.116669 -0.055116 -0.012346 -0.109808 -0.062068 8C 1px -0.061390 -0.075247 -0.051793 -0.022787 -0.063132 -0.036110 8C 1py 0.163205 0.189141 0.094984 0.029851 0.178328 0.104006 8C 2pz 0.105625 0.125910 0.433481 0.233721 0.092540 0.297002 8C 2px 0.520438 0.172949 -0.944045 -0.847219 0.582176 0.346343 8C 2py -0.776138 -1.094288 -0.642515 -0.281532 -1.143543 -1.368640 8C 3pz 0.122901 0.082611 -0.003488 0.068316 0.160290 0.191634 8C 3px -0.038425 0.051964 0.231948 0.241268 -0.005183 0.081171 8C 3py 0.043678 -0.051569 0.038188 -0.095365 -0.068593 -0.089187 8C 1dz2 -0.068329 -0.028869 0.134953 0.092991 -0.077662 -0.003908 8C 1dxz 0.076317 0.018022 -0.156865 -0.108931 0.078802 -0.012295 8C 1dyz -0.000237 0.051253 -0.008077 0.022008 0.056486 0.159617 8C 1dx2y2 -0.086523 -0.166791 -0.131905 -0.068384 -0.105484 -0.033271 8C 1dxy 0.000884 -0.009884 -0.068594 -0.065269 0.006139 0.061867 8C 2dz2 0.030038 0.200027 0.359974 0.314544 0.090375 0.098981 8C 2dxz 0.037499 -0.040954 -0.379241 -0.338902 0.063402 -0.040618 8C 2dyz 0.499551 0.572766 0.251700 0.024037 0.603883 0.603529 8C 2dx2y2 0.213559 0.198003 -0.083718 -0.173838 0.220624 0.121901 8C 2dxy 0.235487 0.257838 0.070211 0.022381 0.285512 0.251186 8C 1f0 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0.009221 0.023262 -0.003030 -0.018246 35O 1s 0.017491 -0.010069 -0.003035 0.004093 -0.011432 0.011764 35O 2s 0.051673 -0.028268 -0.007581 0.009691 -0.035025 0.043721 35O 3s -0.158372 0.028135 0.000176 0.051028 0.150350 -0.361225 35O 4s -0.553261 0.627049 0.201810 -0.628125 0.168570 0.375826 35O 5s -2.233080 0.985174 0.410698 -0.928932 0.896080 -0.486209 35O 1pz -0.029368 0.042682 -0.072984 0.064700 0.101915 0.022579 35O 1px -0.076513 0.073608 -0.014133 -0.014384 0.090955 -0.019854 35O 1py -0.063460 0.058106 0.023827 0.056726 0.069275 0.012605 35O 2pz 0.027553 -0.079281 0.295011 -0.279487 -0.327744 -0.113669 35O 2px -0.796085 0.547767 0.241761 -0.451444 0.262638 -0.136008 35O 2py -0.286856 0.161418 0.044414 -0.388303 0.005416 -0.152032 35O 3pz -0.014184 0.070796 -0.103230 0.120506 0.141651 -0.356742 35O 3px -1.016981 0.569896 0.062121 -0.567085 0.354959 -0.459432 35O 3py -0.319116 0.402833 -0.093020 -0.234089 0.286998 -0.384651 35O 1dz2 -0.020451 0.032408 -0.018553 -0.010462 0.030251 -0.017177 35O 1dxz 0.016659 -0.011300 -0.014109 0.005143 -0.003859 0.006313 35O 1dyz -0.014881 0.001231 -0.000697 0.013910 -0.003792 -0.000382 35O 1dx2y2 0.027549 -0.017969 -0.003806 -0.003233 -0.019166 0.017965 35O 1dxy 0.037074 -0.018323 -0.010365 -0.003087 -0.023898 0.023670 35O 2dz2 0.236857 -0.153865 -0.065263 0.099326 -0.083718 0.082278 35O 2dxz 0.007246 -0.026794 0.192449 -0.137379 -0.145853 0.113655 35O 2dyz 0.012639 -0.040950 0.101906 -0.020443 -0.101999 0.181831 35O 2dx2y2 -0.267461 0.185511 0.047065 -0.067597 0.128568 -0.068792 35O 2dxy -0.232619 0.197812 0.032546 -0.214035 0.078951 0.062002 35O 1f0 -0.006259 0.024438 0.010093 -0.026970 0.001426 -0.015283 35O 1f+1 0.010361 -0.010658 0.011598 0.003906 -0.017200 0.018306 35O 1f-1 -0.002459 0.005833 -0.000020 0.007448 0.004649 0.016184 35O 1f+2 0.040334 -0.020764 -0.009271 -0.003952 -0.017515 0.011680 35O 1f-2 -0.026568 0.030135 -0.022328 -0.009037 0.036523 0.007738 35O 1f+3 0.019499 -0.014765 -0.001060 0.018717 -0.006836 0.016733 35O 1f-3 0.043716 -0.030983 -0.019784 0.016482 -0.019176 0.004030 564 565 566 567 568 569 4.33201 4.34722 4.37126 4.38088 4.44415 4.44622 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.038957 -0.095200 0.016786 0.000410 0.013178 0.003053 0Cu 2s 0.037565 -0.102078 0.025005 -0.000160 0.013849 0.002858 0Cu 3s 0.598495 -1.479453 0.272397 0.005382 0.204535 0.046802 0Cu 4s -0.904677 2.354323 -0.511990 -0.001586 -0.309528 -0.067558 0Cu 5s 1.055301 -4.496279 1.818807 -0.079982 0.186037 0.014402 0Cu 6s 0.318777 0.217635 -0.057435 0.009822 0.074476 -0.005059 0Cu 1pz -0.003626 0.003538 0.000944 -0.000276 -0.003630 0.002154 0Cu 1px 0.010848 -0.013855 -0.004979 -0.000002 0.008369 0.002285 0Cu 1py 0.002467 -0.005554 -0.002015 0.000618 -0.000283 -0.001441 0Cu 2pz 0.014573 -0.016238 -0.004377 0.001125 0.015653 -0.010676 0Cu 2px -0.043585 0.062323 0.022303 -0.000216 -0.034790 -0.010429 0Cu 2py -0.009965 0.024123 0.009198 -0.002669 0.001537 0.006658 0Cu 3pz -0.025846 0.048625 0.014997 -0.002106 -0.036113 0.032735 0Cu 3px 0.077377 -0.177398 -0.067777 0.003118 0.070370 0.028242 0Cu 3py 0.018107 -0.060929 -0.028069 0.006520 -0.006194 -0.019065 0Cu 1dz2 -0.056909 -0.098532 0.178423 -0.235977 0.002806 -0.020420 0Cu 1dxz -0.088057 -0.122328 0.278510 0.016424 -0.008848 0.008796 0Cu 1dyz -0.012384 -0.039284 -0.001484 -0.531405 -0.010367 0.060545 0Cu 1dx2y2 0.121798 0.177264 -0.407384 -0.029867 0.001053 0.044446 0Cu 1dxy 0.038558 0.079635 -0.174759 -0.194089 -0.013570 -0.003508 0Cu 2dz2 0.097033 0.197806 -0.369830 0.493879 -0.011358 0.038076 0Cu 2dxz 0.153071 0.245206 -0.577271 -0.032063 0.008666 -0.016809 0Cu 2dyz 0.020332 0.079323 0.003683 1.115906 0.020412 -0.127519 0Cu 2dx2y2 -0.209951 -0.355125 0.845330 0.064671 0.010430 -0.088887 0Cu 2dxy -0.064317 -0.158149 0.364843 0.407971 0.034551 0.001826 0Cu 3dz2 -0.054890 -0.303271 0.586065 -0.766575 0.037611 -0.030587 0Cu 3dxz -0.100051 -0.373098 0.909567 0.036896 0.036939 0.004070 0Cu 3dyz -0.009830 -0.121891 -0.001437 -1.753014 -0.022557 0.171293 0Cu 3dx2y2 0.127382 0.540045 -1.334991 -0.104307 -0.072021 0.104473 0Cu 3dxy 0.027676 0.235984 -0.585788 -0.640301 -0.075626 0.039652 0Cu 4pz 0.035337 -0.178176 -0.054648 0.017265 0.027370 0.046618 0Cu 4px -0.135494 0.711649 0.282677 -0.012144 -0.021720 -0.005865 0Cu 4py -0.038413 0.203190 0.130996 -0.018222 0.033809 0.021800 0Cu 4dz2 0.075366 -0.280182 0.374868 -0.260423 -0.108075 0.188812 0Cu 4dxz 0.113155 -0.438634 0.502286 -0.040434 -0.058649 -0.226452 0Cu 4dyz 0.017618 -0.064368 0.040082 -0.660047 -0.072027 0.285979 0Cu 4dx2y2 -0.192042 0.729159 -0.757634 -0.031993 0.167951 0.009354 0Cu 4dxy -0.075325 0.334172 -0.297297 -0.243365 0.066083 0.159559 0Cu 1f0 -0.003341 -0.005910 -0.021147 0.008783 -0.000403 -0.001888 0Cu 1f+1 0.002770 0.004624 0.016013 -0.010728 0.000240 -0.002995 0Cu 1f-1 0.000607 0.000142 0.001087 0.009455 -0.002000 -0.002375 0Cu 1f+2 0.004056 0.007925 0.026929 0.004435 0.001501 -0.004401 0Cu 1f-2 0.001547 0.002428 0.007443 -0.020247 0.001303 -0.011039 0Cu 1f+3 0.005555 0.008240 0.030079 -0.001330 -0.001222 0.003019 0Cu 1f-3 0.003297 0.007450 0.022476 0.009441 0.000932 0.000707 1Cu 1s -0.105522 -0.002174 0.009750 -0.000641 0.010650 0.000057 1Cu 2s -0.114509 -0.009028 0.004975 -0.000068 0.011358 0.000445 1Cu 3s -1.641972 -0.044662 0.142579 -0.008947 0.165589 0.001529 1Cu 4s 2.622465 0.146563 -0.167621 0.007359 -0.249926 -0.005246 1Cu 5s -4.957344 -1.207468 -0.249908 0.055931 0.102966 0.013136 1Cu 6s 0.090439 0.387076 -0.114964 -0.001697 0.076973 0.027845 1Cu 1pz -0.004744 0.002168 0.001092 -0.000124 0.002415 0.002614 1Cu 1px 0.016760 -0.006637 -0.006384 0.000175 -0.007668 -0.000193 1Cu 1py 0.005771 -0.000993 -0.003184 0.000494 -0.000048 -0.001161 1Cu 2pz 0.020797 -0.008294 -0.005618 0.000561 -0.009937 -0.012610 1Cu 2px -0.072924 0.025521 0.030099 -0.001015 0.031907 -0.000099 1Cu 2py -0.024627 0.003845 0.014433 -0.002149 0.000178 0.005341 1Cu 3pz -0.053435 0.010952 0.023347 -0.001464 0.019661 0.036886 1Cu 3px 0.184051 -0.035122 -0.102613 0.005391 -0.064163 0.007188 1Cu 3py 0.057855 -0.005456 -0.042741 0.005396 0.000756 -0.015007 1Cu 1dz2 -0.109457 -0.148038 -0.117656 0.163104 -0.000753 0.016498 1Cu 1dxz -0.144737 -0.213065 -0.181313 -0.003501 0.004685 -0.004845 1Cu 1dyz -0.029096 -0.032847 -0.000578 0.360899 0.013347 -0.064609 1Cu 1dx2y2 0.211936 0.304895 0.267372 0.013742 0.003147 -0.040159 1Cu 1dxy 0.098379 0.117666 0.110648 0.128939 -0.004936 -0.002070 1Cu 2dz2 0.231640 0.288395 0.251848 -0.353331 -0.006103 -0.030414 1Cu 2dxz 0.306858 0.416047 0.388057 0.007108 -0.017504 0.006075 1Cu 2dyz 0.061219 0.062886 0.001023 -0.786980 -0.030882 0.140784 1Cu 2dx2y2 -0.449523 -0.595240 -0.572819 -0.032761 0.006231 0.084818 1Cu 2dxy -0.206531 -0.230392 -0.239811 -0.281952 0.015305 0.013114 1Cu 3dz2 -0.403339 -0.370925 -0.428811 0.566757 0.042592 0.026628 1Cu 3dxz -0.533924 -0.534408 -0.655729 -0.004293 0.057782 0.021545 1Cu 3dyz -0.106558 -0.079677 -0.011079 1.272843 0.051602 -0.195420 1Cu 3dx2y2 0.782719 0.763882 0.968450 0.052002 -0.068266 -0.117696 1Cu 3dxy 0.351110 0.301710 0.413007 0.454776 -0.043341 -0.069218 1Cu 4pz 0.164529 0.013116 -0.106766 0.010856 -0.025600 0.043839 1Cu 4px -0.641618 -0.019296 0.484773 -0.026902 -0.006251 0.000183 1Cu 4py -0.170345 0.010241 0.183276 -0.015003 -0.049951 0.000022 1Cu 4dz2 -0.378292 -0.181876 -0.241731 0.270738 -0.038457 -0.218071 1Cu 4dxz -0.573724 -0.247365 -0.309565 0.016576 -0.138659 0.198173 1Cu 4dyz -0.063651 -0.042080 -0.009087 0.656794 0.072604 -0.313855 1Cu 4dx2y2 0.932111 0.377187 0.441460 0.039566 0.201654 0.041798 1Cu 4dxy 0.416267 0.161222 0.156175 0.247061 0.081394 -0.145196 1Cu 1f0 -0.001343 -0.003134 -0.022683 0.006806 0.001410 -0.001337 1Cu 1f+1 0.000958 0.002320 0.017397 -0.008398 -0.000093 -0.003069 1Cu 1f-1 0.000718 -0.000128 0.000700 0.006757 0.000166 -0.002024 1Cu 1f+2 0.001566 0.004177 0.028442 0.002806 0.000257 -0.004821 1Cu 1f-2 0.000249 0.001013 0.008625 -0.015017 0.001148 -0.011399 1Cu 1f+3 0.002609 0.003862 0.031942 -0.001942 -0.001129 0.003187 1Cu 1f-3 0.000576 0.003143 0.023813 0.006135 -0.002330 0.000362 2C 1s 0.001133 0.001768 -0.001788 0.001199 -0.000246 -0.000913 2C 2s 0.006203 0.009038 -0.005100 0.003266 -0.003474 -0.002728 2C 3s -0.232391 -0.349000 0.105219 -0.058205 0.096742 0.010470 2C 4s 0.976347 1.529445 -0.396418 0.247816 -0.366751 0.019104 2C 5s -0.032121 -0.208479 -0.202039 0.212909 -0.100361 -0.309553 2C 1pz -0.056031 -0.083587 0.031372 -0.017951 0.033071 0.005919 2C 1px -0.020436 -0.015451 -0.002594 -0.000722 0.007977 0.001319 2C 1py -0.037939 -0.047616 0.017553 -0.011342 0.015673 0.007780 2C 2pz 0.957424 1.201676 -0.785696 0.573942 0.412821 0.598956 2C 2px -0.093768 0.713375 0.607129 -0.469537 0.310814 -0.281953 2C 2py 0.464265 0.955371 -0.077995 -0.014676 -0.856987 -0.672152 2C 3pz -0.028163 -0.069372 0.028147 0.001852 -0.179851 -0.183683 2C 3px -0.032025 -0.070094 -0.124065 0.034118 -0.073205 0.023952 2C 3py 0.013331 -0.003032 -0.050604 0.046952 0.069668 0.069880 2C 1dz2 0.011325 0.103574 -0.024993 -0.006958 -0.086211 -0.090648 2C 1dxz 0.082808 -0.006508 -0.012318 0.019686 -0.125836 -0.044882 2C 1dyz 0.046089 0.130456 -0.018710 0.010665 0.171727 0.081001 2C 1dx2y2 -0.049582 0.000173 0.075257 -0.056316 0.024769 -0.024143 2C 1dxy 0.109481 -0.090378 -0.126721 0.123043 0.109749 0.194878 2C 2dz2 0.193744 0.333384 -0.099594 0.053109 -0.361993 -0.208511 2C 2dxz 0.101152 0.098425 -0.018001 -0.005267 -0.456911 -0.233966 2C 2dyz 0.279732 0.605855 -0.113993 0.072270 0.359817 0.177888 2C 2dx2y2 -0.165039 0.002076 0.186661 -0.139698 0.178338 -0.022280 2C 2dxy 0.261425 -0.104974 -0.354638 0.286354 0.302846 0.495257 2C 1f0 -0.100390 0.106512 0.146562 -0.121201 -0.149081 -0.220933 2C 1f+1 0.094421 -0.054192 -0.110265 0.094041 0.138497 0.216894 2C 1f-1 0.112084 0.080850 -0.072816 0.043996 -0.151575 -0.045128 2C 1f+2 -0.001939 -0.124446 -0.009650 0.005165 -0.248016 -0.099871 2C 1f-2 0.002383 -0.009447 0.051667 -0.041045 -0.157745 -0.062178 2C 1f+3 0.024832 0.127345 0.038819 -0.039055 -0.018037 -0.068511 2C 1f-3 -0.038292 -0.016324 0.055724 -0.028063 0.222891 0.117733 3C 1s 0.001776 0.002321 0.000225 -0.000611 -0.000247 0.001914 3C 2s 0.007096 0.010404 -0.000849 -0.001743 -0.003855 0.001343 3C 3s -0.210428 -0.357330 0.089652 0.042296 0.109837 -0.033631 3C 4s 0.889125 1.502883 -0.443264 -0.183242 -0.416968 0.159583 3C 5s -0.098412 0.008178 0.099820 -0.299998 -0.082381 0.329764 3C 1pz -0.024332 -0.050068 0.011813 0.009504 0.015096 -0.004185 3C 1px -0.026588 -0.028027 -0.001946 0.002883 0.011726 -0.001042 3C 1py 0.050556 0.090636 -0.019479 -0.014247 -0.034424 0.007739 3C 2pz 0.616354 0.565033 -0.591839 -0.166351 -1.026497 -1.366991 3C 2px 0.033789 0.920130 0.697242 0.304599 -0.177080 0.403845 3C 2py -0.900884 -1.312694 0.404582 0.412519 -0.589761 -1.598765 3C 3pz -0.002441 0.039567 0.069290 -0.044960 0.102891 0.274975 3C 3px -0.000571 -0.020480 -0.131509 -0.033108 -0.011062 -0.058100 3C 3py 0.048767 0.039611 -0.040335 0.018751 0.214294 0.225022 3C 1dz2 -0.074296 0.052371 0.100951 0.051357 0.041772 0.117316 3C 1dxz 0.105349 -0.043000 -0.128299 -0.062619 -0.063539 -0.157170 3C 1dyz -0.025096 -0.123208 -0.010828 0.045531 -0.245254 -0.433343 3C 1dx2y2 0.000644 -0.119753 -0.013712 -0.040909 0.163976 0.168888 3C 1dxy -0.088509 -0.039185 -0.004605 0.027156 -0.034271 -0.060793 3C 2dz2 -0.216057 0.038203 0.269318 0.119685 0.083184 0.200890 3C 2dxz 0.265781 -0.044688 -0.340164 -0.125769 -0.259172 -0.528094 3C 2dyz -0.273156 -0.530617 0.041579 0.153124 -0.571913 -1.162913 3C 2dx2y2 -0.118566 -0.354557 -0.007486 -0.060569 0.644561 0.730507 3C 2dxy -0.176621 -0.314664 -0.001562 0.023419 -0.021354 -0.190535 3C 1f0 -0.011052 -0.158566 -0.080215 -0.054910 0.197394 0.189844 3C 1f+1 -0.094633 -0.012089 0.112541 0.027590 0.272195 0.418774 3C 1f-1 -0.052083 -0.055174 0.028408 0.065790 -0.246908 -0.403103 3C 1f+2 0.008387 -0.043744 0.027697 -0.022801 0.183151 0.239283 3C 1f-2 -0.036803 -0.123143 -0.028629 0.032839 -0.225911 -0.388680 3C 1f+3 0.138917 -0.088083 -0.177945 -0.071369 -0.040856 -0.181462 3C 1f-3 0.019136 -0.086743 -0.048211 0.011643 -0.137176 -0.280363 4C 1s 0.001123 0.001522 -0.002819 0.002263 0.005091 0.001486 4C 2s -0.003329 -0.005613 -0.003188 0.002790 0.009693 0.000914 4C 3s 0.443296 0.693175 -0.272167 0.077732 0.309101 0.280918 4C 4s -2.347612 -3.589611 1.523131 -0.546028 -1.576629 -1.491196 4C 5s -0.005945 0.102764 0.050675 0.117406 0.243049 -0.139590 4C 1pz 0.030327 -0.028766 0.039418 0.004471 -0.005656 0.007730 4C 1px -0.100968 0.041391 -0.078243 -0.067501 0.001165 0.008912 4C 1py -0.019545 0.001774 -0.010721 -0.023931 -0.007956 -0.011007 4C 2pz 0.941244 0.432840 -0.298053 0.114217 -0.568365 -0.030678 4C 2px -1.279411 1.320603 0.264591 0.463105 0.169846 -0.728392 4C 2py 0.016225 0.717918 -0.024098 0.222505 -0.422470 -0.325565 4C 3pz -0.153963 -0.517964 0.061941 -0.061139 -0.133795 -0.440008 4C 3px -0.389833 0.072687 -0.314343 0.584223 0.028814 -0.268515 4C 3py -0.261980 -0.312636 -0.060259 0.191085 -0.168755 -0.341122 4C 1dz2 0.056280 -0.098997 0.100102 -0.053008 -0.030997 -0.028756 4C 1dxz -0.177439 0.091457 -0.136800 0.079014 0.038579 0.000401 4C 1dyz -0.079643 -0.100674 0.049983 -0.026604 0.032846 0.014748 4C 1dx2y2 -0.027530 -0.021061 0.036583 -0.028439 -0.117024 -0.062643 4C 1dxy -0.152612 0.002439 -0.086162 0.052393 -0.023578 0.008746 4C 2dz2 0.016236 -0.451964 -0.106088 -0.046521 0.000980 0.118470 4C 2dxz -0.310138 0.296901 0.255747 -0.119249 0.246302 -0.115837 4C 2dyz -0.261599 -0.508971 0.127469 -0.065439 -0.049387 -0.056416 4C 2dx2y2 -0.030782 -0.032855 0.068817 0.055408 -0.366745 -0.211593 4C 2dxy -0.371920 0.133348 0.382783 -0.127939 -0.146136 -0.390758 4C 1f0 0.071250 0.024075 0.001629 0.017843 0.181551 0.142883 4C 1f+1 -0.029240 0.065028 -0.071102 -0.002328 0.196749 0.066832 4C 1f-1 0.137287 0.081221 -0.077921 0.056227 0.029837 0.068655 4C 1f+2 0.001525 -0.105510 -0.033925 0.025046 -0.058713 -0.024154 4C 1f-2 -0.078777 0.142074 -0.016831 -0.023083 0.029948 -0.094959 4C 1f+3 0.000008 -0.007161 -0.040327 -0.000189 -0.049531 -0.059660 4C 1f-3 0.061482 -0.038421 -0.056577 -0.001371 0.081668 0.087657 5C 1s 0.000763 0.002775 0.000611 -0.002193 0.005421 0.012401 5C 2s -0.004197 -0.002651 0.003703 -0.002399 0.009973 0.021072 5C 3s 0.442991 0.689466 -0.156862 -0.088946 0.365285 0.875153 5C 4s -2.300810 -3.682377 0.725707 0.557123 -1.884331 -4.799682 5C 5s 0.132725 0.080195 -0.117778 -0.086572 0.222969 -0.059019 5C 1pz 0.031949 -0.017263 0.021712 -0.018099 -0.009337 -0.016080 5C 1px -0.101089 0.039183 -0.067914 0.078951 -0.003205 -0.011848 5C 1py -0.015189 0.024586 -0.018145 0.007275 0.001602 0.038793 5C 2pz 0.701867 0.033814 -0.225289 0.119585 -0.463251 -0.719450 5C 2px -1.178739 1.391638 0.135203 -0.719201 -0.315218 0.231814 5C 2py -0.767532 -0.567250 0.300396 0.051720 0.538527 0.514239 5C 3pz -0.029775 -0.251593 0.191487 0.069328 -0.176974 -0.370186 5C 3px -0.490050 0.008712 -0.331718 -0.577817 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0.001854 0.143368 6C 3py -0.279489 -0.346096 -0.047929 -0.191419 -0.071546 0.077466 6C 1dz2 -0.011103 0.076075 -0.105728 -0.052811 0.162864 -0.200194 6C 1dxz 0.078923 -0.031499 0.071101 0.028357 0.099139 -0.105902 6C 1dyz 0.154492 0.074481 0.022591 0.005356 -0.012873 -0.025346 6C 1dx2y2 0.123671 -0.039604 0.088105 0.034323 -0.047907 0.043185 6C 1dxy -0.124627 0.121907 -0.154255 -0.056544 -0.032695 0.024696 6C 2dz2 0.011886 0.352402 0.048994 0.017354 0.318135 -0.289752 6C 2dxz 0.136638 -0.253880 -0.227601 0.011808 0.418730 -0.419293 6C 2dyz 0.406489 0.270999 -0.333867 -0.057144 0.292862 -0.533082 6C 2dx2y2 0.267999 -0.094375 -0.205842 -0.074453 -0.277206 0.219032 6C 2dxy -0.119775 0.532532 0.205617 -0.086162 -0.144127 0.126778 6C 1f0 0.029826 0.101531 0.003915 -0.037129 -0.042214 0.011069 6C 1f+1 0.039664 -0.056868 -0.015524 -0.012751 -0.088006 0.083451 6C 1f-1 -0.069087 0.047844 0.038208 0.029804 -0.196783 0.194585 6C 1f+2 0.016011 0.111660 -0.077844 -0.006977 -0.001206 -0.016630 6C 1f-2 0.130293 -0.029739 -0.076721 -0.013999 0.133558 -0.172685 6C 1f+3 -0.055397 -0.095316 -0.021688 0.003062 -0.240969 0.253177 6C 1f-3 -0.049009 0.089958 -0.052802 0.017922 0.223259 -0.167521 7C 1s 0.001023 0.002696 0.001849 0.001891 0.008206 0.000554 7C 2s -0.003671 -0.003230 0.005895 0.001760 0.014598 0.003058 7C 3s 0.458046 0.710838 -0.141570 0.087745 0.571806 -0.202927 7C 4s -2.383206 -3.767782 0.594769 -0.526340 -3.015380 1.022570 7C 5s 0.075267 0.017545 -0.056420 0.116712 0.193149 0.220600 7C 1pz 0.039848 0.001604 0.028975 0.027596 0.012971 0.014860 7C 1px -0.099935 0.046455 -0.079806 -0.061375 -0.003719 0.008865 7C 1py -0.017741 0.015664 -0.015841 -0.009869 0.013622 -0.005400 7C 2pz -0.084607 -1.186374 0.101893 -0.369488 0.660847 0.067708 7C 2px -1.452427 1.051917 0.346554 0.460672 0.001546 -0.785645 7C 2py -0.587042 -0.214030 0.216329 -0.007841 0.623959 -0.274501 7C 3pz 0.463286 0.279967 -0.194564 -0.301938 0.268488 -0.448754 7C 3px -0.305144 0.181600 -0.351351 0.547788 0.056725 -0.278422 7C 3py 0.182907 0.272242 -0.242421 0.038141 0.330691 -0.323016 7C 1dz2 -0.131828 -0.009675 -0.076735 0.018970 -0.060925 0.024933 7C 1dxz 0.172976 -0.089238 0.130595 -0.078443 0.049671 0.015245 7C 1dyz -0.067047 -0.119890 0.006820 -0.027798 0.040252 -0.016342 7C 1dx2y2 -0.005957 -0.049101 -0.016849 -0.010274 -0.192137 0.036843 7C 1dxy 0.084447 -0.114272 0.114594 -0.087265 -0.035697 -0.017860 7C 2dz2 -0.335222 -0.054146 0.238166 -0.070539 0.024733 -0.110967 7C 2dxz 0.271537 -0.358754 -0.259689 0.031799 0.306012 0.184542 7C 2dyz -0.343849 -0.443446 0.146374 -0.081302 -0.141200 0.029161 7C 2dx2y2 -0.024703 -0.058170 -0.017491 -0.006969 -0.543564 0.120725 7C 2dxy 0.150142 -0.485177 -0.272555 0.075333 -0.357754 0.364337 7C 1f0 0.017556 -0.068735 0.029689 -0.015490 -0.290657 0.117135 7C 1f+1 -0.074930 -0.020812 -0.037102 -0.013749 -0.285779 0.034008 7C 1f-1 -0.030027 -0.187955 -0.003447 -0.020047 -0.078586 0.059372 7C 1f+2 0.069845 0.002322 -0.080707 0.016950 0.086582 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0.016651 -0.207908 0.152562 8C 1f-2 0.086613 0.058945 -0.092507 -0.053806 0.273668 -0.266102 8C 1f+3 0.083250 -0.164089 -0.153281 -0.074677 0.096918 -0.146923 8C 1f-3 0.070796 -0.012203 -0.081720 -0.039028 0.190100 -0.206161 9C 1s 0.001695 0.002194 0.001134 0.000343 -0.000029 0.001337 9C 2s 0.007063 0.010088 0.000966 0.001495 -0.003583 0.003237 9C 3s -0.223897 -0.357138 0.086630 -0.053378 0.080873 -0.007408 9C 4s 0.953188 1.519505 -0.460106 0.232311 -0.287193 -0.054118 9C 5s -0.180695 0.034550 0.299381 0.222970 -0.120003 0.329380 9C 1pz 0.057219 0.087050 -0.011938 0.014670 -0.030957 0.005798 9C 1px 0.005220 0.023158 -0.012292 0.006653 -0.006586 0.001256 9C 1py 0.029874 0.055849 -0.007863 0.010454 -0.015177 0.007400 9C 2pz -0.786607 -1.547599 -0.071677 -0.145427 -0.925997 0.503323 9C 2px -0.498114 0.075568 0.758148 -0.631246 -0.388669 -0.323372 9C 2py -0.650588 -0.736384 0.417935 -0.184514 1.280579 -0.617699 9C 3pz 0.064119 0.044996 -0.006224 -0.023553 0.275592 -0.157179 9C 3px 0.027760 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0.348703 -0.061507 9C 1f-2 0.022237 0.022443 0.048289 0.020763 0.248501 -0.038154 9C 1f+3 -0.093309 -0.050226 0.081490 -0.077035 0.057591 -0.083737 9C 1f-3 0.008390 0.056991 0.037325 -0.053553 -0.328099 0.092864 10H 1s 0.130736 -0.071684 -0.191135 0.131649 -0.143583 0.053411 10H 2s 0.295714 -0.248054 -0.512128 0.406332 -0.361420 0.118587 10H 3s -0.043706 0.054415 0.190189 -0.145248 0.052871 -0.014695 10H 1pz 0.052391 -0.046367 -0.110332 0.085979 0.003201 0.072049 10H 1px -0.144110 0.078259 0.216242 -0.169355 0.126050 -0.062122 10H 1py 0.033697 -0.023358 -0.060867 0.047528 -0.115783 -0.035405 11H 1s 0.049864 0.060012 -0.066946 0.061238 0.395083 0.259856 11H 2s 0.075421 0.128259 -0.160087 0.154686 0.990356 0.641004 11H 3s -0.068914 -0.097723 0.056671 -0.067706 -0.268054 -0.191115 11H 1pz 0.038585 0.030092 -0.071023 0.066014 0.298672 0.206366 11H 1px -0.008342 0.058758 0.008180 -0.003942 0.181250 0.084569 11H 1py -0.033980 -0.035895 0.055956 -0.055108 -0.307197 -0.213420 12H 1s -0.062365 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-0.109776 30O 2dx2y2 -0.157716 0.007475 -0.088964 -0.063555 0.072993 0.165851 30O 2dxy -0.203218 0.145307 -0.029640 -0.098390 0.117228 0.275465 30O 1f0 0.020651 -0.022508 -0.004928 0.018448 0.042687 0.047172 30O 1f+1 -0.015135 -0.002391 -0.015934 0.024137 -0.002021 -0.004823 30O 1f-1 0.014314 0.006148 -0.011798 0.004208 -0.006128 -0.003114 30O 1f+2 0.002791 0.012972 -0.032825 0.020039 0.007420 0.012149 30O 1f-2 -0.005970 -0.009707 -0.041459 -0.013562 0.018398 0.019932 30O 1f+3 -0.021811 0.020334 -0.000859 0.019848 0.014563 0.031828 30O 1f-3 -0.003231 0.044395 0.007081 -0.013332 0.014092 0.043737 31O 1s 0.006759 -0.001057 -0.002036 -0.010002 0.002312 -0.004957 31O 2s 0.030383 -0.007846 -0.008365 -0.036719 0.013311 -0.022067 31O 3s -0.386683 0.154938 0.106396 0.323524 -0.276268 0.350983 31O 4s 1.069831 -0.923415 -0.255292 -0.440649 1.131748 -1.223792 31O 5s 0.653674 1.703190 -1.268580 0.247481 0.580205 -1.086965 31O 1pz -0.084639 0.065670 -0.050110 -0.066899 -0.032251 0.055637 31O 1px 0.080876 0.013330 -0.006710 -0.037768 0.037389 -0.062446 31O 1py 0.116574 -0.107450 0.039507 0.090892 0.040771 -0.081079 31O 2pz 0.358278 -0.192917 0.050372 0.264679 0.353567 -0.443874 31O 2px -0.505855 0.135948 0.178678 0.081416 -0.524731 0.625075 31O 2py -0.445235 0.284121 0.009291 -0.347724 -0.407677 0.568399 31O 3pz 0.343000 -0.387154 0.296976 0.444117 0.106748 -0.216626 31O 3px -0.285924 -0.301353 0.297027 -0.247070 -0.256398 0.546776 31O 3py -0.406274 0.564776 -0.565504 -0.559344 -0.244010 0.304820 31O 1dz2 0.010403 -0.011801 -0.001763 0.002941 0.001473 0.001483 31O 1dxz -0.000379 0.013194 0.002511 0.014723 0.017159 -0.015960 31O 1dyz 0.011118 -0.025787 0.004977 0.014224 0.008945 0.007535 31O 1dx2y2 -0.006973 -0.002669 0.010836 -0.004811 -0.000513 0.007718 31O 1dxy 0.010419 -0.028912 -0.006406 -0.017410 -0.008187 0.012004 31O 2dz2 -0.055862 0.001056 0.020432 0.028210 -0.059014 0.089575 31O 2dxz -0.164265 0.095521 -0.047999 -0.073461 -0.135456 0.166331 31O 2dyz -0.082972 -0.093477 0.121029 0.135016 -0.066234 0.099878 31O 2dx2y2 0.085417 -0.102974 0.118068 0.095096 0.111369 -0.122449 31O 2dxy 0.196353 -0.135314 0.020185 0.088348 0.186708 -0.226543 31O 1f0 0.027119 -0.014019 -0.005712 0.025467 -0.042940 0.026196 31O 1f+1 -0.008154 0.009068 -0.019546 0.023229 0.002827 -0.002359 31O 1f-1 -0.002296 -0.018374 -0.003699 0.008013 0.004492 -0.001104 31O 1f+2 -0.017557 -0.017144 -0.022834 0.026882 -0.007110 0.008689 31O 1f-2 -0.003244 -0.006284 -0.041585 -0.010049 -0.021522 0.014445 31O 1f+3 -0.027481 0.013616 0.000684 0.025265 -0.023506 0.022472 31O 1f-3 -0.037789 -0.006970 0.022897 -0.001722 -0.023128 0.034396 32O 1s -0.000436 -0.005746 -0.000543 -0.000312 -0.000133 -0.000195 32O 2s -0.000643 -0.017612 0.001992 -0.001554 -0.000762 -0.000925 32O 3s -0.041561 0.100433 -0.104351 0.024149 0.013419 0.013477 32O 4s 0.228010 0.003846 0.504040 -0.082608 -0.037618 -0.052363 32O 5s -0.170601 -0.225991 -0.636709 0.108965 -0.074422 0.101701 32O 1pz -0.030768 -0.049776 -0.047439 0.084062 0.003768 0.004361 32O 1px 0.072270 0.152818 0.159096 0.009095 -0.004288 -0.014333 32O 1py 0.003897 0.008290 -0.008944 0.001106 0.006905 0.001393 32O 2pz 0.119766 0.122682 0.107429 -0.350100 -0.010402 -0.000614 32O 2px -0.244139 -0.386845 -0.398231 -0.074883 0.010629 0.034328 32O 2py 0.064442 0.029812 0.110456 -0.009161 -0.025464 -0.010176 32O 3pz 0.058228 0.026367 0.070503 0.067987 0.022039 -0.006079 32O 3px -0.052634 -0.029334 -0.160525 0.044186 0.006310 -0.004049 32O 3py 0.175005 0.071053 -0.033805 0.017415 0.024881 0.045219 32O 1dz2 -0.004428 0.004108 0.007521 -0.006242 -0.001904 0.001943 32O 1dxz -0.000832 0.012270 0.022333 -0.008142 -0.001943 -0.004118 32O 1dyz 0.001478 0.004100 0.006229 -0.018906 0.000389 -0.002516 32O 1dx2y2 0.001056 -0.020803 -0.042788 -0.000989 0.006872 0.000537 32O 1dxy -0.000094 -0.010956 -0.019430 -0.006624 0.000357 0.007536 32O 2dz2 0.063095 0.056356 0.076477 -0.087973 -0.009515 -0.000482 32O 2dxz 0.058502 0.073747 0.103114 0.069959 -0.007869 -0.013104 32O 2dyz 0.035593 0.021974 0.024264 -0.148263 -0.002202 0.001329 32O 2dx2y2 -0.057571 -0.075558 -0.093674 0.039139 0.010425 0.001752 32O 2dxy -0.061600 -0.077882 -0.112778 -0.044632 0.007428 0.011919 32O 1f0 0.009264 0.011209 0.005245 0.002505 0.000711 0.001165 32O 1f+1 -0.010164 -0.003878 0.000328 0.020300 0.000485 -0.006607 32O 1f-1 -0.023071 -0.027735 -0.041697 0.032493 0.003849 0.001593 32O 1f+2 -0.019983 -0.035576 -0.040838 -0.005164 0.000244 0.007253 32O 1f-2 -0.011279 -0.020105 -0.032222 -0.028682 0.000203 0.009100 32O 1f+3 -0.020541 -0.054463 -0.071873 0.009231 0.005534 0.005496 32O 1f-3 0.005172 0.003861 0.008088 0.012062 -0.003135 0.005660 33O 1s 0.006104 -0.000005 0.002042 0.009536 0.000019 0.006417 33O 2s 0.028347 -0.003925 0.007278 0.035792 0.006228 0.022621 33O 3s -0.378508 0.116910 -0.056801 -0.335486 -0.228309 -0.207542 33O 4s 1.086162 -0.838373 0.106400 0.557135 1.035560 0.532105 33O 5s 0.781750 1.664025 -1.266867 -0.128093 0.719823 -0.544675 33O 1pz -0.126580 0.101228 -0.052336 0.106896 -0.033825 -0.038393 33O 1px 0.095596 -0.005960 0.040224 0.004028 0.032253 0.035669 33O 1py -0.031770 0.061474 -0.036176 0.079929 -0.027918 0.002408 33O 2pz 0.536780 -0.287073 0.040462 -0.362009 0.493855 0.083255 33O 2px -0.592187 0.169541 0.007044 -0.026203 -0.550013 -0.147067 33O 2py 0.057999 -0.105167 0.098698 -0.280336 0.140631 -0.043126 33O 3pz 0.460945 -0.565417 0.545255 -0.667502 0.210572 0.176446 33O 3px -0.378163 -0.211838 0.194601 0.337814 -0.268220 0.123218 33O 3py 0.115109 -0.417408 0.384436 -0.272553 -0.057584 0.057717 33O 1dz2 0.002197 0.007137 -0.008668 0.002337 -0.007678 0.000963 33O 1dxz -0.002177 0.013218 0.003949 -0.021976 0.025033 -0.019040 33O 1dyz -0.012121 0.032291 -0.001074 -0.000303 -0.010994 0.001733 33O 1dx2y2 -0.009199 0.000469 0.006838 0.010763 -0.004641 -0.017349 33O 1dxy -0.012848 0.018689 0.009827 -0.004692 0.011372 -0.008241 33O 2dz2 -0.001632 0.083487 -0.090716 0.110483 0.009839 -0.023372 33O 2dxz -0.251703 0.101520 -0.034203 0.046453 -0.233753 -0.034356 33O 2dyz -0.026967 0.146068 -0.075685 0.157394 0.012579 -0.047330 33O 2dx2y2 0.170314 -0.088103 0.074835 -0.067536 0.134055 0.021199 33O 2dxy -0.007876 0.029037 0.002652 0.039249 -0.029829 0.029140 33O 1f0 0.031356 -0.002849 -0.011384 0.008927 0.011980 0.000983 33O 1f+1 -0.010788 -0.003523 -0.007497 -0.037470 -0.020848 0.000365 33O 1f-1 -0.009459 0.023996 0.022884 0.024419 0.024139 -0.024758 33O 1f+2 -0.021944 -0.015336 -0.037368 0.009915 -0.037619 0.002598 33O 1f-2 -0.027036 -0.002592 0.038114 -0.014201 0.022061 -0.018871 33O 1f+3 -0.032012 0.006819 -0.002102 0.001519 0.043057 -0.022034 33O 1f-3 -0.007716 0.008823 -0.031418 -0.024131 0.003599 -0.006743 34O 1s -0.001962 0.006156 -0.001006 0.007373 -0.000056 -0.002737 34O 2s -0.012677 0.027544 -0.004016 0.026492 0.004579 -0.013950 34O 3s 0.226818 -0.359224 0.038324 -0.236091 -0.178902 0.246171 34O 4s -1.095757 0.913958 0.026235 0.396531 0.815846 -0.782813 34O 5s 1.614314 1.734303 0.099394 -0.273504 0.383299 -0.738702 34O 1pz 0.052397 0.017270 0.021428 0.062562 -0.024801 0.010907 34O 1px 0.105557 -0.102370 0.085028 0.050294 -0.030016 0.041844 34O 1py -0.117825 0.016106 -0.027854 -0.090565 0.003695 0.001949 34O 2pz -0.053954 -0.100482 -0.086053 -0.207831 0.068024 -0.045776 34O 2px -0.481944 0.715247 -0.190547 -0.187116 0.548263 -0.538019 34O 2py 0.247770 -0.096451 0.098313 0.303467 -0.122681 0.128805 34O 3pz -0.522215 -0.224311 -0.183563 -0.062717 -0.074482 0.147214 34O 3px -0.431633 0.423271 -0.343191 -0.539408 0.153854 -0.149492 34O 3py 0.793272 0.198467 0.386338 0.237642 -0.073322 -0.086378 34O 1dz2 -0.007803 0.005678 0.001988 -0.006878 0.008774 -0.002845 34O 1dxz -0.000938 0.010170 0.007462 -0.000544 -0.011532 0.011872 34O 1dyz -0.036916 0.005939 0.012827 0.000535 0.000488 0.012439 34O 1dx2y2 -0.015444 -0.006909 0.011779 0.015010 -0.018147 0.020202 34O 1dxy -0.003973 -0.007915 -0.009913 -0.006206 0.017769 -0.017495 34O 2dz2 0.057311 -0.134151 0.046351 0.007326 -0.094186 0.114098 34O 2dxz 0.094834 -0.019528 0.053026 0.025808 -0.005965 -0.014546 34O 2dyz -0.147520 -0.037190 -0.033076 -0.096980 0.007419 0.035199 34O 2dx2y2 -0.241681 0.176565 -0.114696 -0.093187 0.173099 -0.146153 34O 2dxy -0.061752 -0.115826 -0.045162 -0.039977 -0.066523 0.121605 34O 1f0 0.004621 0.005471 0.041004 -0.030401 -0.005354 0.005014 34O 1f+1 -0.008611 0.009988 -0.018382 -0.022185 -0.022867 0.014247 34O 1f-1 -0.004321 0.021259 0.028133 0.006947 -0.038501 0.037769 34O 1f+2 -0.016280 0.040654 0.020000 -0.002775 -0.034962 0.032034 34O 1f-2 -0.022485 -0.010730 -0.003107 0.004713 -0.007022 0.014306 34O 1f+3 -0.007310 0.029527 -0.029097 -0.005983 0.031880 -0.031874 34O 1f-3 -0.003797 0.015961 -0.002562 0.031359 0.002172 0.006916 35O 1s -0.002900 0.006759 -0.000326 -0.008002 -0.000037 0.002792 35O 2s -0.016043 0.029824 -0.000701 -0.028603 0.004462 0.007987 35O 3s 0.255759 -0.381394 -0.016365 0.248924 -0.186802 -0.008789 35O 4s -1.159327 0.957459 0.223383 -0.393455 0.895780 -0.239985 35O 5s 1.651686 1.743322 0.206477 0.132261 0.751777 -1.128371 35O 1pz 0.114461 -0.010371 -0.001981 -0.093372 -0.013380 0.028213 35O 1px 0.088748 -0.113349 0.030403 -0.021505 -0.035467 0.035510 35O 1py 0.103007 -0.039740 0.022873 -0.074469 -0.024145 0.012538 35O 2pz -0.207653 0.044238 0.004562 0.315933 0.087312 -0.088751 35O 2px -0.439888 0.723261 0.044958 0.091970 0.604770 -0.396417 35O 2py -0.291065 0.269037 -0.023708 0.260316 0.280859 -0.136816 35O 3pz -0.839468 -0.232977 -0.245201 0.292764 -0.007121 0.173485 35O 3px -0.222076 0.481002 -0.095519 0.498358 0.371793 -0.525528 35O 3py -0.588176 0.040865 -0.219320 0.386097 0.072876 -0.149323 35O 1dz2 0.026007 0.002256 -0.010226 0.011992 0.012948 -0.008327 35O 1dxz -0.010189 0.009994 0.008976 -0.006780 -0.004685 -0.009946 35O 1dyz 0.035463 -0.001380 -0.006427 -0.002773 0.000800 -0.001475 35O 1dx2y2 -0.001967 -0.011093 -0.001668 -0.009058 -0.005418 0.005246 35O 1dxy 0.002249 -0.003078 0.003635 -0.013943 -0.016781 -0.004175 35O 2dz2 0.191255 -0.101762 0.028109 -0.094381 -0.137141 0.079491 35O 2dxz 0.042172 0.059814 0.062042 -0.021042 -0.008241 0.039599 35O 2dyz 0.165347 0.070234 0.046316 -0.120897 -0.013661 0.034709 35O 2dx2y2 -0.168976 0.147228 -0.044192 0.057015 0.168597 -0.114793 35O 2dxy -0.069486 0.173085 -0.009247 0.014016 0.112368 -0.047078 35O 1f0 0.002576 -0.014701 0.012540 0.012371 -0.020163 0.008165 35O 1f+1 -0.003257 0.040735 0.009494 0.014554 0.029813 -0.023136 35O 1f-1 0.007062 -0.019021 -0.044114 -0.003423 0.045068 0.009434 35O 1f+2 -0.030181 0.010811 -0.002329 -0.020592 0.005652 -0.016736 35O 1f-2 0.010637 0.019424 -0.007384 -0.016970 -0.000431 -0.019245 35O 1f+3 -0.011162 0.017296 -0.026657 -0.011879 -0.009833 -0.000333 35O 1f-3 -0.011961 0.014497 -0.015420 0.025008 -0.026781 0.019254 570 571 572 573 574 575 4.44888 4.45880 4.46548 4.50860 4.51325 4.51413 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.001871 -0.001019 0.000044 0.002339 -0.001566 0.003459 0Cu 2s -0.001312 -0.001033 0.000174 0.002903 -0.001802 0.003951 0Cu 3s -0.027924 -0.015750 0.000888 0.036977 -0.024565 0.054222 0Cu 4s 0.037849 0.023961 -0.002723 -0.065693 0.039061 -0.084981 0Cu 5s -0.006695 -0.024636 0.022565 0.145412 -0.038096 0.032457 0Cu 6s 0.060350 0.001057 0.013164 -0.093220 -0.042664 0.090792 0Cu 1pz 0.001931 0.000019 -0.002776 -0.003000 0.005234 -0.000721 0Cu 1px -0.000685 -0.000197 -0.000869 0.000140 0.000780 0.002475 0Cu 1py 0.003716 -0.000532 0.000949 -0.005914 -0.005878 0.008107 0Cu 2pz -0.008984 0.000330 0.012767 0.012781 -0.022429 0.002298 0Cu 2px 0.003440 0.000971 0.004141 -0.000266 -0.003543 -0.010587 0Cu 2py -0.017610 0.002400 -0.004413 0.025674 0.025540 -0.035502 0Cu 3pz 0.026692 -0.003580 -0.035320 -0.028999 0.051794 -0.000429 0Cu 3px -0.013160 -0.003152 -0.012683 -0.001656 0.009180 0.024664 0Cu 3py 0.050122 -0.006359 0.012924 -0.061538 -0.059796 0.084115 0Cu 1dz2 -0.002471 -0.028367 0.063286 0.011056 -0.010376 0.009167 0Cu 1dxz 0.061070 0.013051 -0.031531 0.006428 0.009150 0.007453 0Cu 1dyz -0.002847 -0.081825 0.138088 0.009094 0.021209 -0.024681 0Cu 1dx2y2 -0.043984 -0.007280 -0.010660 -0.009635 0.026243 -0.042353 0Cu 1dxy 0.024596 -0.032255 0.061417 -0.019954 -0.022523 0.053536 0Cu 2dz2 0.001026 0.063786 -0.137394 -0.022771 0.019009 -0.019900 0Cu 2dxz -0.123499 -0.028023 0.064283 -0.014137 -0.015183 -0.016087 0Cu 2dyz 0.006097 0.183137 -0.305407 -0.018385 -0.045697 0.053549 0Cu 2dx2y2 0.094311 0.015857 0.018846 0.021087 -0.054555 0.091704 0Cu 2dxy -0.045658 0.072717 -0.132849 0.038109 0.046743 -0.113732 0Cu 3dz2 0.034144 -0.109036 0.203761 0.031195 0.006294 0.048682 0Cu 3dxz 0.145022 0.045135 -0.073184 0.043878 -0.030735 -0.005360 0Cu 3dyz -0.002500 -0.303642 0.480203 0.011556 0.053359 -0.076309 0Cu 3dx2y2 -0.151687 -0.024535 -0.009971 -0.063264 0.052710 -0.135697 0Cu 3dxy 0.019001 -0.123735 0.186712 0.005621 -0.035958 0.115732 0Cu 4pz -0.049058 -0.005565 0.022921 0.074218 -0.142677 0.051203 0Cu 4px 0.056069 -0.000179 0.010781 0.013388 -0.016822 -0.045508 0Cu 4py 0.043480 0.013864 -0.022798 0.149830 0.056730 -0.011944 0Cu 4dz2 0.047041 -0.011694 0.158721 0.033723 0.220800 0.135038 0Cu 4dxz -0.079686 0.044947 0.059025 0.178311 -0.224351 -0.241023 0Cu 4dyz 0.152302 -0.002701 0.670127 -0.052877 0.104630 0.061030 0Cu 4dx2y2 0.102501 0.008420 0.121192 -0.221823 -0.156288 0.055868 0Cu 4dxy -0.172032 0.018809 0.218879 0.266939 0.163967 -0.121524 0Cu 1f0 -0.002702 0.002039 0.006643 -0.007357 -0.001027 0.004007 0Cu 1f+1 0.003423 -0.003017 -0.003829 -0.002918 0.004645 0.003945 0Cu 1f-1 0.010164 0.002579 0.004885 -0.008352 0.005408 0.005817 0Cu 1f+2 -0.003140 0.003881 0.007070 0.003000 -0.009515 -0.001785 0Cu 1f-2 0.003456 -0.004894 -0.005593 -0.007387 -0.005117 -0.002976 0Cu 1f+3 0.005991 -0.000879 -0.001044 0.006604 0.006329 0.005131 0Cu 1f-3 0.004135 0.003618 0.007355 -0.005525 -0.000055 -0.004143 1Cu 1s 0.005156 -0.000160 0.001269 0.000071 -0.001542 0.003633 1Cu 2s 0.004815 -0.000235 0.001309 -0.000156 -0.001839 0.004327 1Cu 3s 0.079001 -0.002597 0.019653 0.000781 -0.024289 0.057213 1Cu 4s -0.115623 0.004607 -0.029940 0.005673 0.039143 -0.093122 1Cu 5s 0.058545 -0.009216 0.028885 -0.092947 -0.024294 0.079128 1Cu 6s -0.042963 -0.007943 -0.015233 0.126466 -0.003869 0.054248 1Cu 1pz 0.002159 -0.001813 -0.001886 -0.002187 0.005819 0.005759 1Cu 1px -0.002917 -0.000789 -0.001007 -0.001232 0.003466 -0.000676 1Cu 1py 0.003360 0.000765 0.000681 -0.008612 0.000382 -0.006836 1Cu 2pz -0.009924 0.008178 0.008944 0.009745 -0.025815 -0.024235 1Cu 2px 0.012803 0.003593 0.004708 0.005594 -0.015100 0.002596 1Cu 2py -0.016225 -0.003435 -0.003140 0.037609 -0.001564 0.030062 1Cu 3pz 0.028639 -0.021306 -0.026620 -0.024627 0.063955 0.052771 1Cu 3px -0.032742 -0.009920 -0.013819 -0.015099 0.036075 -0.004654 1Cu 3py 0.048206 0.009374 0.009086 -0.090258 0.002508 -0.071651 1Cu 1dz2 -0.001425 -0.041139 -0.032661 -0.006664 0.014107 0.020344 1Cu 1dxz -0.053769 0.029562 0.016894 0.002466 -0.042526 -0.010049 1Cu 1dyz -0.004703 -0.084804 -0.071544 -0.014454 -0.013296 -0.030726 1Cu 1dx2y2 0.041799 0.009369 0.009535 -0.008005 -0.000203 -0.049679 1Cu 1dxy -0.027202 -0.038172 -0.036264 0.038987 -0.022765 0.042247 1Cu 2dz2 0.005921 0.092500 0.072451 0.013691 -0.026994 -0.041468 1Cu 2dxz 0.107027 -0.061183 -0.034616 -0.005661 0.087618 0.018529 1Cu 2dyz 0.010741 0.197848 0.162402 0.030186 0.029901 0.067903 1Cu 2dx2y2 -0.086979 -0.016771 -0.016689 0.017196 -0.001486 0.106934 1Cu 2dxy 0.053630 0.086824 0.079235 -0.079475 0.050227 -0.090877 1Cu 3dz2 -0.037946 -0.142756 -0.101747 -0.011297 -0.011697 0.046946 1Cu 3dxz -0.113651 0.074660 0.035839 -0.019487 -0.056919 -0.000055 1Cu 3dyz -0.024298 -0.333954 -0.245812 -0.025685 -0.034385 -0.097500 1Cu 3dx2y2 0.126399 0.011746 0.009911 0.004862 0.036392 -0.150407 1Cu 3dxy -0.038653 -0.132990 -0.101992 0.037014 -0.080309 0.101037 1Cu 4pz -0.042119 0.006248 0.013075 0.022197 -0.049030 -0.141924 1Cu 4px 0.066939 0.016628 0.011983 0.030948 -0.039797 0.015961 1Cu 4py 0.039186 -0.026041 -0.013934 0.122532 0.026845 -0.016165 1Cu 4dz2 -0.065911 -0.022769 -0.167448 0.007802 -0.332282 -0.055065 1Cu 4dxz 0.060106 -0.038760 -0.056258 -0.247684 0.362410 0.060340 1Cu 4dyz -0.162435 -0.198011 -0.655671 0.078799 -0.182563 -0.060471 1Cu 4dx2y2 -0.060639 -0.043262 -0.119027 0.248578 0.146323 0.065514 1Cu 4dxy 0.197107 -0.058551 -0.228679 -0.314176 -0.163370 -0.101770 1Cu 1f0 -0.002438 0.002453 0.007440 -0.008179 -0.000989 -0.001477 1Cu 1f+1 0.003736 0.000233 -0.005786 -0.003159 0.003297 0.000315 1Cu 1f-1 0.010897 0.000145 0.006388 -0.009648 0.007264 0.002456 1Cu 1f+2 -0.003565 0.002045 0.008256 0.002217 -0.007999 -0.005672 1Cu 1f-2 0.004030 0.001818 -0.009182 -0.007028 -0.006369 0.002105 1Cu 1f+3 0.006098 -0.000603 -0.001108 0.005164 0.009348 -0.002175 1Cu 1f-3 0.003969 0.000981 0.009027 -0.003429 -0.004882 0.004660 2C 1s 0.002792 0.002793 -0.000926 -0.012207 0.008175 0.006952 2C 2s 0.003493 0.010006 -0.002466 -0.021646 0.016921 0.010908 2C 3s -0.075142 -0.169473 0.068278 0.108324 -0.231955 -0.028987 2C 4s 0.299673 0.473316 -0.300689 0.001940 0.591899 0.013407 2C 5s 0.427129 0.346422 -0.072354 -2.290722 1.673077 1.472689 2C 1pz -0.019237 -0.058025 0.020500 0.085980 -0.104677 -0.040232 2C 1px -0.007181 -0.010835 0.011832 0.017635 -0.011608 -0.033185 2C 1py -0.009941 -0.033387 0.009777 0.051640 -0.040933 -0.026189 2C 2pz 1.666122 -0.405734 0.063108 -1.182010 1.196674 0.646119 2C 2px 0.820036 -0.661614 -1.260073 -0.089892 -0.592049 0.801157 2C 2py -0.954434 1.362240 -0.537107 -1.221636 1.009964 0.949196 2C 3pz -0.198961 0.250515 -0.071420 -0.375030 0.322860 0.239778 2C 3px -0.113754 0.163184 0.207058 -0.125472 0.261119 -0.029171 2C 3py 0.232907 -0.118856 0.058067 -0.045520 -0.000011 -0.018148 2C 1dz2 -0.100943 0.151291 -0.087722 -0.167399 0.116254 0.149294 2C 1dxz -0.199041 0.225473 0.097100 -0.133885 0.196319 0.016245 2C 1dyz 0.359844 -0.245232 -0.100805 -0.087631 -0.008686 0.121287 2C 1dx2y2 0.025853 -0.072559 -0.087973 0.090577 -0.133915 -0.003298 2C 1dxy 0.186289 -0.115198 0.272495 0.017566 0.106562 -0.157842 2C 2dz2 -0.382858 0.544497 -0.151182 -0.429312 0.492027 0.303320 2C 2dxz -0.705079 0.684869 0.052856 -0.231083 0.364999 0.156533 2C 2dyz 0.987829 -0.496353 -0.341943 -0.421383 0.120647 0.410783 2C 2dx2y2 0.282879 -0.316294 -0.292641 0.136856 -0.261396 0.095310 2C 2dxy 0.605463 -0.315625 0.612784 -0.058022 0.309657 -0.258471 2C 1f0 -0.258325 0.138788 -0.322086 0.058931 -0.125329 0.113385 2C 1f+1 0.239570 -0.186550 0.258741 0.054090 0.055199 -0.126175 2C 1f-1 -0.199168 0.236358 0.050067 -0.001372 0.120820 -0.052358 2C 1f+2 -0.465822 0.391406 0.146516 -0.079210 0.212473 -0.018494 2C 1f-2 -0.298239 0.210916 0.076247 0.167594 -0.013072 -0.152028 2C 1f+3 0.039046 0.051004 -0.133596 -0.246996 0.131485 0.215111 2C 1f-3 0.336954 -0.383820 -0.042136 0.288657 -0.313738 -0.163486 3C 1s 0.000497 -0.003575 -0.001142 0.010674 0.012478 0.003708 3C 2s 0.001273 -0.010600 -0.000094 0.019489 0.022439 0.002355 3C 3s 0.026099 0.187988 -0.019160 -0.184800 -0.135803 0.145524 3C 4s -0.163299 -0.582242 0.029410 0.461039 0.082261 -0.430663 3C 5s 0.248741 -0.477206 -0.202089 2.258338 2.367944 1.018080 3C 1pz -0.002079 0.031175 -0.002351 -0.041817 -0.048098 -0.006645 3C 1px -0.001641 0.018469 -0.007417 -0.020547 -0.035386 0.032221 3C 1py -0.008148 -0.064222 0.000132 0.108179 0.092691 -0.004909 3C 2pz 0.294427 -1.237407 0.142226 1.450931 1.038522 0.716112 3C 2px 0.157027 -0.005095 1.202035 0.267073 1.005594 -1.246249 3C 2py 0.524192 0.095168 1.071823 -1.383071 -1.085185 -0.882526 3C 3pz -0.028589 0.089455 -0.038547 -0.050872 0.058756 -0.005496 3C 3px -0.022322 -0.056404 -0.219816 0.092514 -0.021430 0.202012 3C 3py -0.136011 0.198206 -0.173729 -0.419205 -0.437948 -0.009424 3C 1dz2 0.003713 0.091646 0.157289 -0.097963 0.028143 -0.224638 3C 1dxz 0.001642 -0.134196 -0.183022 0.177506 0.019339 0.280468 3C 1dyz 0.108620 -0.173185 0.150253 -0.018962 -0.063792 -0.028133 3C 1dx2y2 -0.083226 0.147060 -0.232755 -0.188443 -0.259658 0.127510 3C 1dxy 0.021607 0.026026 0.109962 -0.122054 -0.065745 -0.146731 3C 2dz2 0.058719 0.253062 0.441295 -0.411020 -0.031484 -0.519551 3C 2dxz 0.033297 -0.383636 -0.368885 0.373610 0.019545 0.622530 3C 2dyz 0.301525 -0.274952 0.497926 -0.273734 -0.371120 -0.219276 3C 2dx2y2 -0.236087 0.530312 -0.676250 -0.520126 -0.543654 0.247737 3C 2dxy 0.051382 0.068265 0.067556 -0.274279 -0.280452 -0.026226 3C 1f0 -0.087407 0.155584 -0.305703 -0.118862 -0.188506 0.219836 3C 1f+1 -0.092406 0.331212 -0.030251 -0.445194 -0.317510 -0.236466 3C 1f-1 0.097145 -0.143705 0.231623 -0.033119 -0.078184 -0.145606 3C 1f+2 -0.066002 0.092613 -0.239773 0.132933 0.105571 0.264012 3C 1f-2 0.099406 -0.160619 0.181696 0.064551 0.031800 -0.039007 3C 1f+3 -0.038737 -0.098465 -0.330476 0.008367 -0.248443 0.318140 3C 1f-3 0.054864 -0.155064 -0.049450 0.053779 -0.042893 0.116888 4C 1s 0.014411 0.001552 -0.002323 -0.018317 0.016884 0.010028 4C 2s 0.024511 0.004773 -0.002512 -0.032377 0.030965 0.016173 4C 3s 0.970051 -0.330470 -0.170969 -1.096834 0.906485 0.658630 4C 4s -5.379312 1.252050 1.025518 6.657477 -5.622059 -3.864652 4C 5s -0.055589 0.036626 0.119366 1.421035 -1.031566 -0.810231 4C 1pz -0.049991 -0.028711 0.016125 0.096682 -0.076660 -0.073346 4C 1px -0.015558 -0.008223 0.005856 0.020854 -0.010724 -0.020795 4C 1py -0.025145 -0.013310 0.020337 0.045549 -0.054965 -0.048051 4C 2pz -0.439308 0.622859 0.286617 0.431527 -0.532450 0.646310 4C 2px 0.149015 -0.085250 -1.462378 0.006996 0.785357 -2.154806 4C 2py -0.536849 0.522273 -0.444845 0.365632 0.081435 -0.460030 4C 3pz -0.090204 0.509537 0.289753 -0.637616 0.512598 0.325629 4C 3px -0.019149 0.029861 -0.390091 -0.173498 -0.106574 0.000850 4C 3py -0.306585 0.350254 -0.034469 -0.414514 0.515011 0.269066 4C 1dz2 -0.079995 0.044150 -0.007488 -0.062050 -0.027418 0.152015 4C 1dxz 0.047589 0.030009 -0.002409 -0.164878 0.240417 -0.114781 4C 1dyz 0.011686 -0.085546 0.010464 0.115995 -0.124420 -0.047308 4C 1dx2y2 -0.277610 0.084522 -0.001681 0.224912 -0.192434 -0.137743 4C 1dxy -0.109805 0.012019 0.055329 0.136932 -0.028782 -0.242004 4C 2dz2 -0.027540 0.050049 0.318881 -0.074840 0.010994 0.303246 4C 2dxz 0.472040 -0.204739 -0.496231 -0.450720 0.577663 -0.269025 4C 2dyz -0.444663 0.066158 0.196976 0.457811 -0.408623 -0.353921 4C 2dx2y2 -0.690658 0.330940 0.094252 0.766504 -0.530416 -0.399351 4C 2dxy -0.433812 0.131305 -0.446735 0.492122 -0.328012 -0.662567 4C 1f0 0.324880 -0.206137 0.120492 -0.106912 0.107206 -0.054915 4C 1f+1 0.364120 -0.265895 -0.137161 -0.192675 0.030514 0.182097 4C 1f-1 0.139901 -0.001503 0.064887 -0.155606 0.138263 0.168173 4C 1f+2 -0.125662 0.032770 0.031076 0.209220 -0.292976 0.021817 4C 1f-2 0.090148 -0.040274 -0.262442 -0.060360 -0.021913 0.044532 4C 1f+3 -0.083771 0.044927 -0.099830 0.020320 -0.136707 0.132460 4C 1f-3 0.178211 -0.104504 0.033145 -0.169405 0.084747 0.246542 5C 1s -0.001459 -0.005741 -0.005043 0.018840 0.019197 0.000512 5C 2s -0.000377 -0.011060 -0.007418 0.032623 0.034215 -0.003403 5C 3s -0.294621 -0.010610 -0.479690 1.108610 1.156635 0.294553 5C 4s 1.595311 0.588658 2.482739 -6.676127 -7.035624 -1.368159 5C 5s 0.240839 0.026884 0.049196 -1.303583 -1.557747 -0.413530 5C 1pz 0.016753 0.021370 0.007048 -0.066734 -0.040139 -0.018296 5C 1px -0.002368 0.016294 0.001363 -0.042761 -0.034206 -0.012602 5C 1py 0.005622 -0.046588 -0.019122 0.108683 0.097372 0.047822 5C 2pz 0.053027 -0.406079 -0.245285 -0.270628 -0.427424 -0.364432 5C 2px 0.086811 -0.119445 1.733833 0.754847 -0.015376 1.318409 5C 2py -0.125595 0.487220 0.116569 0.301651 0.498198 0.043038 5C 3pz 0.248003 -0.228660 0.040659 0.560752 0.328758 0.061733 5C 3px 0.202728 -0.092343 0.500679 0.266258 0.418166 0.003882 5C 3py -0.524716 0.380379 -0.046784 -0.521008 -0.624460 -0.188130 5C 1dz2 -0.033996 0.029448 -0.088813 0.118241 0.173890 -0.074005 5C 1dxz -0.034239 -0.015653 -0.096498 0.182381 0.121601 0.155702 5C 1dyz -0.004166 -0.101579 -0.002277 0.220953 0.171202 0.099261 5C 1dx2y2 -0.014108 0.018543 0.013144 -0.132059 -0.235385 0.110112 5C 1dxy 0.016485 0.009154 0.008019 -0.108813 -0.022751 -0.205254 5C 2dz2 -0.193725 0.014472 -0.539841 0.477552 0.544035 0.184371 5C 2dxz -0.088811 0.170813 0.188936 0.366897 0.546263 -0.047529 5C 2dyz -0.154183 -0.045386 -0.045957 0.814589 0.707569 0.296524 5C 2dx2y2 0.125536 0.023462 0.593006 -0.425072 -0.538913 0.094503 5C 2dxy -0.037976 -0.091924 -0.476017 -0.196232 -0.111132 -0.155050 5C 1f0 -0.017023 0.040911 -0.027081 0.047306 -0.029213 0.139101 5C 1f+1 -0.040873 0.032914 -0.112820 0.105669 0.154770 -0.069426 5C 1f-1 -0.032447 0.134500 0.026422 -0.092600 0.022373 -0.067718 5C 1f+2 0.021439 0.098610 0.189243 -0.229121 -0.048447 -0.307568 5C 1f-2 0.036339 -0.036470 -0.099735 -0.237631 -0.246161 -0.030516 5C 1f+3 -0.076865 0.115372 -0.091849 0.127175 0.266412 -0.129306 5C 1f-3 0.089583 -0.065305 0.347313 -0.187548 -0.120423 -0.290587 6C 1s 0.002903 -0.000379 0.007648 -0.019038 -0.019307 -0.004655 6C 2s 0.003061 -0.002251 0.012261 -0.034135 -0.033438 -0.012044 6C 3s 0.413635 0.354197 0.447549 -1.061316 -1.195121 -0.072951 6C 4s -2.177684 -1.425151 -2.605967 6.511824 7.163220 0.803547 6C 5s -0.176078 -0.010777 -0.102007 1.284671 1.477487 0.117717 6C 1pz 0.017185 -0.015318 0.020112 -0.060486 -0.048272 0.013758 6C 1px -0.001741 -0.004606 0.008217 -0.037769 -0.039242 0.003310 6C 1py 0.007212 0.023497 -0.043572 0.096378 0.111674 -0.015740 6C 2pz 0.212338 0.372628 -0.437721 -0.161127 -0.351021 0.211411 6C 2px 0.253836 0.776210 1.449210 0.289056 -0.138706 -1.621494 6C 2py -0.314345 -0.441801 0.383942 0.287743 0.400765 0.100140 6C 3pz 0.318678 0.273399 -0.074546 0.545160 0.363020 -0.051787 6C 3px 0.241012 0.228344 0.422901 0.284547 0.350530 0.143409 6C 3py -0.592280 -0.339923 0.123350 -0.497534 -0.666370 -0.047750 6C 1dz2 0.076795 0.105013 0.066964 -0.149864 -0.151448 -0.128673 6C 1dxz 0.056090 0.059164 0.094709 -0.128378 -0.166392 0.126131 6C 1dyz -0.011635 -0.077458 0.058242 -0.192092 -0.187781 0.063532 6C 1dx2y2 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0.023322 32O 3pz -0.040050 -0.003379 -0.083075 -0.024226 -0.000120 -0.015591 32O 3px -0.024132 0.001257 -0.024958 -0.019769 -0.010918 -0.026355 32O 3py 0.055488 -0.001665 -0.010359 -0.043070 -0.017754 0.022093 32O 1dz2 0.005199 -0.002165 -0.001456 -0.001167 0.005570 0.003097 32O 1dxz -0.002295 0.004343 0.003424 -0.001040 -0.005764 -0.003072 32O 1dyz -0.001187 0.007867 0.004864 -0.002337 -0.003672 -0.007919 32O 1dx2y2 -0.004997 0.002091 0.001900 -0.001702 -0.002392 -0.004808 32O 1dxy -0.009362 0.001511 -0.000677 0.008956 -0.009441 0.014569 32O 2dz2 0.017177 0.024477 0.011832 -0.013831 0.004200 -0.001585 32O 2dxz 0.011627 -0.023429 -0.008437 -0.008726 0.006344 0.000700 32O 2dyz 0.000984 0.053163 0.024368 -0.004567 -0.006443 -0.014587 32O 2dx2y2 -0.010747 -0.009998 -0.004218 -0.000330 -0.001622 -0.000793 32O 2dxy -0.023124 0.017663 0.004884 0.008136 -0.015044 0.010468 32O 1f0 -0.000530 -0.002540 -0.000913 0.007130 -0.000114 0.004127 32O 1f+1 -0.003302 -0.004929 0.000512 -0.003287 -0.002912 -0.005016 32O 1f-1 -0.003690 -0.007850 -0.006362 -0.004521 0.000330 -0.002297 32O 1f+2 0.002656 0.001491 -0.000974 -0.009518 0.008110 0.001101 32O 1f-2 -0.009124 0.008078 0.004668 0.007837 -0.004900 0.011929 32O 1f+3 -0.007139 -0.001620 0.000007 -0.008065 -0.001548 0.000406 32O 1f-3 -0.014129 -0.006602 -0.006567 0.020329 -0.013369 0.025652 33O 1s -0.003707 0.006589 -0.000822 0.008410 -0.007758 -0.010503 33O 2s -0.018980 0.022826 -0.000639 0.032324 -0.028214 -0.046291 33O 3s 0.352119 -0.172014 -0.097632 -0.399437 0.317447 0.630729 33O 4s -1.267447 0.165893 0.719297 1.050726 -0.745880 -1.869608 33O 5s -1.153203 0.139064 1.083760 0.986814 -0.713414 -1.486584 33O 1pz 0.057394 -0.046970 -0.086393 -0.106580 0.081998 0.159652 33O 1px -0.059050 0.042618 0.042467 0.087209 -0.058731 -0.139232 33O 1py 0.023357 0.005953 -0.013123 -0.023018 -0.010462 0.031093 33O 2pz -0.630955 0.032329 0.530235 0.567720 -0.399944 -0.997688 33O 2px 0.691192 -0.043838 -0.546739 -0.580498 0.372355 0.962602 33O 2py -0.134529 -0.064121 0.018931 0.091874 0.050821 -0.196463 33O 3pz -0.196344 -0.015497 0.383140 0.543243 -0.211118 -0.441858 33O 3px 0.431343 -0.035881 -0.635399 -0.444264 0.313738 0.607754 33O 3py 0.154308 0.009607 0.002580 0.077826 -0.225395 0.014064 33O 1dz2 0.000971 0.011177 0.018285 0.000995 -0.016883 0.017581 33O 1dxz -0.023835 -0.021571 0.001251 0.002419 -0.009868 -0.020191 33O 1dyz -0.004946 0.011305 0.006136 0.030169 -0.027003 0.000600 33O 1dx2y2 0.008080 0.001849 -0.014312 -0.007691 -0.012620 0.015689 33O 1dxy -0.014767 -0.009134 -0.011465 0.016399 -0.003369 -0.013697 33O 2dz2 -0.035903 0.042132 -0.103336 0.028048 -0.028984 -0.126964 33O 2dxz 0.284039 -0.007448 -0.168981 -0.242484 0.143930 0.417967 33O 2dyz -0.033862 0.024516 -0.116094 0.024241 -0.010729 -0.092761 33O 2dx2y2 -0.160542 0.000044 0.180865 0.159261 -0.125574 -0.179922 33O 2dxy 0.009231 0.019308 0.050070 0.016176 -0.026705 0.066384 33O 1f0 -0.018168 0.000444 0.037483 -0.014704 0.004349 0.008712 33O 1f+1 0.017425 0.018397 -0.032039 0.022296 -0.027479 -0.042622 33O 1f-1 -0.018286 -0.015055 -0.003536 -0.014970 0.001822 0.015584 33O 1f+2 0.039421 0.015597 0.010827 -0.014337 -0.012142 0.045327 33O 1f-2 -0.005742 -0.013834 -0.036894 -0.000824 0.003082 -0.013395 33O 1f+3 -0.036811 -0.038644 -0.007241 -0.008917 0.025708 0.006467 33O 1f-3 -0.010031 -0.012611 -0.005636 -0.000809 0.011371 -0.009809 34O 1s -0.003677 -0.003502 0.006224 -0.011507 -0.011965 -0.003958 34O 2s -0.009931 -0.008832 0.025704 -0.045548 -0.048884 -0.022172 34O 3s -0.000845 -0.050156 -0.362568 0.553949 0.636083 0.351454 34O 4s 0.288116 0.643630 1.273869 -1.429051 -1.793928 -1.058259 34O 5s 1.113268 0.652741 1.144780 -1.122597 -1.659679 -0.889622 34O 1pz -0.011159 -0.008221 0.000768 -0.001275 -0.001555 0.051653 34O 1px -0.014209 -0.012994 -0.139107 0.171272 0.201814 0.123577 34O 1py 0.018389 0.008613 0.068652 -0.080566 -0.068235 -0.048524 34O 2pz 0.013813 0.006585 -0.098135 0.025194 0.039200 -0.234521 34O 2px 0.399870 0.559048 0.977915 -1.004819 -1.310384 -0.831255 34O 2py -0.138796 -0.132995 -0.247066 0.383461 0.340455 0.353439 34O 3pz -0.136023 -0.112100 -0.134312 -0.160171 0.111983 0.083406 34O 3px 0.420528 0.386262 0.769339 -0.706088 -0.789414 -0.332221 34O 3py 0.170569 -0.030631 -0.091212 0.091525 0.224735 -0.028505 34O 1dz2 -0.007542 0.014486 0.004344 0.016198 -0.017441 -0.012456 34O 1dxz -0.001760 -0.004105 0.016432 -0.002156 -0.000320 0.012989 34O 1dyz 0.000553 0.001317 -0.004840 0.020559 0.033309 -0.006569 34O 1dx2y2 -0.016267 -0.021160 -0.005409 0.019435 0.009861 0.013993 34O 1dxy 0.008834 0.010820 -0.026886 -0.010888 0.003356 -0.039486 34O 2dz2 -0.075646 -0.061611 -0.124818 0.217757 0.225894 0.187274 34O 2dxz -0.015818 -0.066115 -0.149669 0.006725 0.076185 -0.163545 34O 2dyz 0.000607 0.038693 0.041215 0.023095 0.025122 0.031189 34O 2dx2y2 0.119402 0.187303 0.280842 -0.261697 -0.354661 -0.203852 34O 2dxy -0.028381 0.011579 -0.003695 0.177863 0.178062 0.268757 34O 1f0 0.002304 0.005815 0.003242 0.004435 0.002733 -0.015381 34O 1f+1 -0.022385 -0.037316 -0.006052 -0.045779 -0.030628 -0.047587 34O 1f-1 0.000497 -0.025721 0.022036 -0.004339 0.024582 0.045249 34O 1f+2 -0.011153 -0.011090 0.044011 -0.004155 -0.013172 0.036608 34O 1f-2 -0.012460 -0.015874 0.000633 -0.007214 -0.001982 0.004085 34O 1f+3 0.017648 0.034297 0.023414 0.008135 -0.006880 -0.008836 34O 1f-3 0.007645 0.023872 0.025294 0.048102 0.027153 0.059467 35O 1s -0.004005 0.003570 -0.005296 0.012669 -0.012116 -0.003605 35O 2s -0.019311 0.011593 -0.018415 0.055463 -0.052429 -0.009810 35O 3s 0.341218 -0.043667 0.166456 -0.774126 0.719393 0.046661 35O 4s -1.191240 -0.259082 -0.460828 2.293666 -2.114559 0.101680 35O 5s -1.075038 -0.165392 -0.153201 2.078884 -1.629182 -0.088794 35O 1pz 0.021988 -0.004285 0.033331 -0.068439 0.084129 -0.000317 35O 1px 0.077688 -0.005628 0.085117 -0.216422 0.196258 0.018962 35O 1py 0.042347 -0.017332 0.034649 -0.135873 0.110087 0.005911 35O 2pz -0.161660 0.011448 -0.017526 0.344515 -0.396970 0.030108 35O 2px -0.810735 -0.236021 -0.334194 1.519146 -1.367616 0.047165 35O 2py -0.394832 -0.048769 -0.079674 0.845449 -0.703991 0.056508 35O 3pz 0.035715 -0.053941 -0.144179 0.095208 -0.024124 -0.075988 35O 3px -0.557757 -0.196724 -0.330348 0.996952 -0.861024 -0.069688 35O 3py -0.096974 -0.060268 -0.164231 0.327858 -0.535188 -0.181713 35O 1dz2 -0.018606 -0.001649 0.019342 0.009300 -0.027305 -0.015853 35O 1dxz 0.012551 -0.001047 -0.031595 -0.023450 0.019591 -0.007503 35O 1dyz -0.014994 0.001221 -0.010471 0.017845 0.000650 -0.015702 35O 1dx2y2 0.007377 0.010159 0.008158 -0.016098 0.009812 -0.008476 35O 1dxy 0.018337 0.016708 -0.014317 -0.023067 0.008171 -0.025317 35O 2dz2 0.168368 0.077641 0.070293 -0.275163 0.234456 -0.028207 35O 2dxz -0.029224 0.078007 0.057672 0.162885 -0.168478 0.048087 35O 2dyz -0.029554 0.071647 0.061808 0.112316 -0.091163 0.012752 35O 2dx2y2 -0.217819 -0.087668 -0.106759 0.313116 -0.279053 -0.010367 35O 2dxy -0.175746 0.023878 0.009008 0.416686 -0.393523 0.005892 35O 1f0 0.021886 0.029866 0.008600 0.011619 -0.035739 -0.017940 35O 1f+1 -0.036264 -0.023502 -0.010422 0.011753 -0.008928 0.011663 35O 1f-1 -0.052685 -0.012913 0.054083 0.013143 -0.003147 0.012988 35O 1f+2 0.008318 -0.011171 -0.035943 -0.045127 0.035174 -0.020554 35O 1f-2 0.003988 -0.005948 -0.008407 -0.035583 0.021531 -0.004949 35O 1f+3 0.002693 0.006785 -0.019457 0.009804 -0.012264 -0.005667 35O 1f-3 0.015072 0.030924 -0.010849 0.052800 -0.052044 -0.009047 576 577 578 579 580 581 4.51856 4.54573 4.54749 4.56174 4.56705 4.57006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000563 0.030803 0.016733 0.003048 -0.004873 -0.018348 0Cu 2s 0.000682 0.034819 0.020515 0.002957 -0.004824 -0.019484 0Cu 3s 0.008883 0.481951 0.264141 0.046925 -0.075176 -0.284988 0Cu 4s -0.014446 -0.774532 -0.468951 -0.066535 0.108299 0.449634 0Cu 5s 0.021540 1.175289 1.383639 0.003756 -0.008221 -0.743836 0Cu 6s -0.010339 0.117612 -0.137796 -0.036051 0.063830 0.181195 0Cu 1pz 0.008914 -0.001887 -0.000392 -0.010044 -0.000836 0.004502 0Cu 1px 0.004096 0.006602 -0.000196 -0.003014 -0.001552 -0.012213 0Cu 1py 0.002289 -0.002324 0.004215 0.006221 -0.012156 -0.001145 0Cu 2pz -0.038882 0.007902 0.000992 0.041512 0.003239 -0.019539 0Cu 2px -0.017846 -0.027812 0.002640 0.012197 0.006658 0.052219 0Cu 2py -0.009058 0.009483 -0.017492 -0.025480 0.049873 0.005150 0Cu 3pz 0.091054 -0.015812 0.002102 -0.088626 -0.007226 0.046187 0Cu 3px 0.042344 0.056331 -0.017350 -0.026460 -0.012726 -0.124495 0Cu 3py 0.016052 -0.021164 0.036511 0.054234 -0.105333 -0.013751 0Cu 1dz2 -0.035248 0.038211 0.042519 0.073592 0.042035 0.019544 0Cu 1dxz 0.081128 0.054392 0.056922 -0.061903 -0.011183 -0.001008 0Cu 1dyz 0.032503 0.015510 0.013246 0.052743 0.081488 0.008377 0Cu 1dx2y2 0.020524 -0.070093 -0.082469 -0.010965 0.032684 -0.023317 0Cu 1dxy 0.030175 -0.059328 -0.034881 0.072272 -0.062714 -0.006918 0Cu 2dz2 0.073255 -0.086496 -0.090310 -0.158465 -0.087671 -0.042248 0Cu 2dxz -0.170504 -0.122754 -0.119359 0.127019 0.026959 0.002082 0Cu 2dyz -0.071968 -0.033888 -0.029132 -0.121188 -0.176396 -0.014397 0Cu 2dx2y2 -0.043802 0.159884 0.173394 0.024034 -0.074008 0.052464 0Cu 2dxy -0.064012 0.130143 0.073827 -0.152362 0.123730 0.016767 0Cu 3dz2 -0.068283 0.192339 0.153747 0.246838 0.120863 0.108333 0Cu 3dxz 0.195095 0.257870 0.200515 -0.192494 -0.076410 -0.039646 0Cu 3dyz 0.108469 0.072266 0.048246 0.161170 0.270395 0.052609 0Cu 3dx2y2 0.043982 -0.352252 -0.287804 -0.074166 0.153862 -0.095682 0Cu 3dxy 0.102312 -0.258763 -0.159353 0.238485 -0.205761 -0.013865 0Cu 4pz -0.033161 -0.037070 0.045322 0.448206 0.137331 -0.044246 0Cu 4px -0.037736 0.143507 -0.143627 0.270137 -0.138152 0.480630 0Cu 4py -0.088457 0.208970 -0.102650 -0.377631 0.662261 0.012350 0Cu 4dz2 0.218762 0.021391 0.387031 0.285532 0.211671 -0.022921 0Cu 4dxz -0.188271 -0.027700 0.452497 -0.338726 -0.030296 -0.211779 0Cu 4dyz 0.195443 0.044256 0.203467 0.284682 0.423318 -0.275650 0Cu 4dx2y2 -0.089771 0.034585 -0.743699 -0.005463 -0.005144 -0.009248 0Cu 4dxy 0.187693 -0.175501 -0.422780 0.452046 -0.434425 -0.062166 0Cu 1f0 -0.003574 -0.003289 -0.007219 0.007690 -0.004816 -0.002309 0Cu 1f+1 -0.004322 0.001664 0.007176 -0.000373 0.001593 0.007262 0Cu 1f-1 0.002198 -0.000073 0.005496 0.000763 -0.000692 -0.000087 0Cu 1f+2 -0.000949 0.001733 0.013084 0.000856 0.002449 -0.004704 0Cu 1f-2 0.000888 0.002147 0.007362 -0.006044 -0.002075 0.005127 0Cu 1f+3 0.001584 0.002015 0.012648 -0.002866 0.004237 0.002950 0Cu 1f-3 -0.003566 0.004520 0.012002 0.000856 0.007082 0.001454 1Cu 1s -0.000617 0.021337 -0.028194 0.001354 0.001684 0.016886 1Cu 2s -0.000560 0.023262 -0.033546 0.001451 0.002220 0.017825 1Cu 3s -0.009425 0.332567 -0.443591 0.021070 0.026811 0.262129 1Cu 4s 0.014398 -0.511661 0.752102 -0.030239 -0.053473 -0.410975 1Cu 5s -0.022992 0.446414 -1.680481 -0.012670 0.264648 0.640488 1Cu 6s -0.011015 0.120216 0.057255 -0.007744 0.009024 -0.190424 1Cu 1pz -0.005867 0.002774 -0.000400 0.009307 0.002528 0.005937 1Cu 1px -0.002537 -0.008259 0.004145 0.005082 -0.002244 -0.011046 1Cu 1py -0.002379 0.003587 0.002611 -0.006094 0.011290 -0.003038 1Cu 2pz 0.025722 -0.012091 0.001084 -0.038384 -0.010539 -0.025466 1Cu 2px 0.011091 0.035988 -0.015811 -0.021217 0.009560 0.047305 1Cu 2py 0.009593 -0.014661 -0.010922 0.024927 -0.046257 0.012851 1Cu 3pz -0.060575 0.028529 0.002285 0.081559 0.024449 0.058520 1Cu 3px -0.026340 -0.083793 0.021827 0.049125 -0.025816 -0.112763 1Cu 3py -0.018183 0.030897 0.021902 -0.052686 0.097690 -0.029961 1Cu 1dz2 -0.031661 0.009850 -0.038724 0.071128 0.032027 -0.021966 1Cu 1dxz 0.069639 0.008698 -0.074991 -0.052281 -0.012347 -0.013673 1Cu 1dyz 0.019046 0.008741 -0.010214 0.035439 0.065187 -0.023899 1Cu 1dx2y2 0.013813 -0.008390 0.091784 -0.023353 0.037177 0.019071 1Cu 1dxy 0.025463 -0.028754 0.055741 0.058461 -0.065867 0.018494 1Cu 2dz2 0.067335 -0.025664 0.085910 -0.155077 -0.067266 0.047715 1Cu 2dxz -0.148686 -0.025401 0.163271 0.107178 0.029583 0.027738 1Cu 2dyz -0.043477 -0.019829 0.022002 -0.086810 -0.144651 0.049051 1Cu 2dx2y2 -0.030399 0.027742 -0.201778 0.050938 -0.084523 -0.042363 1Cu 2dxy -0.054312 0.064519 -0.121946 -0.124032 0.130552 -0.039260 1Cu 3dz2 -0.084032 0.078925 -0.178560 0.246373 0.080801 -0.114022 1Cu 3dxz 0.199545 0.090414 -0.302228 -0.161111 -0.071061 -0.002283 1Cu 3dyz 0.068830 0.044132 -0.048456 0.110512 0.214830 -0.107214 1Cu 3dx2y2 0.036275 -0.120016 0.385706 -0.120073 0.172092 0.073295 1Cu 3dxy 0.090768 -0.124735 0.259803 0.188242 -0.223643 0.054882 1Cu 4pz -0.014806 0.010608 -0.010049 -0.429132 -0.173398 -0.093684 1Cu 4px 0.005383 -0.098758 -0.075783 -0.339892 0.281383 0.404674 1Cu 4py 0.085962 -0.208594 0.030286 0.362435 -0.646820 0.143970 1Cu 4dz2 0.067449 -0.161587 -0.308951 0.305400 0.234146 -0.001308 1Cu 4dxz -0.021995 -0.238061 -0.375535 -0.312931 0.025010 0.160796 1Cu 4dyz 0.107780 -0.028669 -0.164874 0.289938 0.494010 0.163943 1Cu 4dx2y2 -0.025620 0.391280 0.592724 -0.041089 -0.024431 0.005127 1Cu 4dxy 0.161078 0.077427 0.455357 0.408205 -0.418868 0.140723 1Cu 1f0 0.004205 -0.001786 -0.008296 -0.007559 0.004221 -0.003805 1Cu 1f+1 0.007051 0.003252 0.006487 -0.000031 0.000709 0.006825 1Cu 1f-1 0.001922 0.003113 0.004722 -0.001726 0.000711 0.000208 1Cu 1f+2 -0.003582 0.005815 0.012193 -0.002902 -0.003888 -0.004186 1Cu 1f-2 -0.002551 0.002773 0.007739 0.005873 0.004292 0.004644 1Cu 1f+3 0.001398 0.006031 0.011928 0.001893 -0.003419 0.004040 1Cu 1f-3 0.003314 0.002868 0.012069 -0.003032 -0.007630 0.002326 2C 1s 0.003760 0.010910 -0.001565 0.009726 0.006426 -0.003939 2C 2s 0.004672 0.014350 0.002080 0.010671 0.003087 0.004883 2C 3s 0.022831 0.132647 -0.186281 0.184333 0.308627 -0.460143 2C 4s -0.035304 -0.929580 0.280695 -0.816024 -0.581502 0.336023 2C 5s 1.063701 2.468272 -0.988750 2.514541 2.446978 -2.450899 2C 1pz -0.009622 -0.032286 -0.032051 -0.020889 0.021784 -0.067641 2C 1px -0.034889 -0.006258 0.013716 -0.003759 -0.006814 -0.010441 2C 1py -0.013660 -0.011676 -0.007930 -0.008646 -0.002368 -0.015899 2C 2pz 0.142548 0.694422 -0.398933 1.009218 1.348678 -1.925946 2C 2px 1.609995 -0.210158 -0.624625 -0.177395 0.093351 -0.650836 2C 2py 0.776876 0.794243 -0.597735 0.631648 0.942424 -1.571807 2C 3pz 0.197616 0.334408 -0.112994 0.312972 0.247803 -0.134141 2C 3px -0.141562 0.214561 0.177149 0.187848 0.046475 0.054275 2C 3py -0.011186 -0.016972 -0.026906 0.115489 0.169689 -0.178547 2C 1dz2 0.148331 0.140639 -0.100644 0.099767 0.109280 -0.206135 2C 1dxz -0.123186 0.151024 0.016392 0.109032 0.092069 -0.032815 2C 1dyz 0.170226 0.059441 -0.117012 0.094922 0.151394 -0.281346 2C 1dx2y2 0.086825 -0.103569 -0.029032 -0.082935 -0.057402 0.031677 2C 1dxy -0.328605 0.036122 0.112293 0.075828 0.078123 0.015136 2C 2dz2 0.188965 0.299896 -0.219940 0.262752 0.376310 -0.628759 2C 2dxz -0.002208 0.237294 -0.097499 0.174021 0.301269 -0.409366 2C 2dyz 0.503306 0.130375 -0.267444 0.257655 0.405436 -0.705651 2C 2dx2y2 0.342656 -0.121264 -0.014916 -0.165570 -0.283243 0.353657 2C 2dxy -0.670479 0.133006 0.298663 0.243346 0.137371 0.143092 2C 1f0 0.335150 -0.114380 -0.111783 -0.164398 -0.134676 -0.031540 2C 1f+1 -0.280545 0.006156 0.051395 0.090919 0.155473 -0.081391 2C 1f-1 -0.116086 -0.067742 0.103438 -0.106673 -0.149076 0.193005 2C 1f+2 -0.173694 0.156007 0.044570 0.094891 0.043745 0.052708 2C 1f-2 -0.184042 -0.171698 0.147146 -0.214081 -0.224693 0.402187 2C 1f+3 0.219415 0.231277 -0.158679 0.207948 0.269680 -0.382019 2C 1f-3 -0.010844 -0.311505 0.094138 -0.251571 -0.237783 0.244443 3C 1s 0.001725 0.011338 -0.002717 -0.008865 -0.007275 -0.002105 3C 2s 0.005181 0.012009 -0.010320 -0.005411 -0.009807 0.003370 3C 3s -0.088206 0.259002 0.260321 -0.359092 -0.054160 -0.286975 3C 4s 0.080632 -1.089469 -0.127883 0.831034 0.516339 0.273614 3C 5s -0.097537 2.893832 0.192431 -2.984272 -1.557898 -1.590227 3C 1pz -0.005009 -0.004112 0.015210 0.005261 0.006338 -0.008451 3C 1px -0.030494 0.003611 0.036818 -0.017974 0.015063 -0.014168 3C 1py 0.019271 0.010996 -0.061905 0.012073 -0.026635 0.038895 3C 2pz -0.216737 0.945902 0.393047 -0.917006 -0.482659 -0.687516 3C 2px 0.839434 0.567658 -0.381465 -0.815537 0.117250 -0.769335 3C 2py 0.257205 -0.919939 -0.676743 1.377084 0.536063 0.974373 3C 3pz 0.027367 0.012240 0.037292 -0.169710 0.015270 -0.149595 3C 3px -0.144238 0.032248 0.231025 -0.066839 -0.113100 -0.020978 3C 3py -0.055177 -0.376937 0.170722 0.333938 0.238006 0.097233 3C 1dz2 0.125740 -0.032281 -0.112904 0.007595 0.058533 0.004200 3C 1dxz -0.143194 0.080464 0.107306 -0.021120 -0.100225 0.016115 3C 1dyz -0.002447 -0.094950 -0.074962 0.171956 0.025360 0.127722 3C 1dx2y2 -0.115149 -0.218715 0.078361 0.190080 0.046627 0.147262 3C 1dxy 0.058194 -0.100874 -0.068529 0.081534 0.077883 0.050978 3C 2dz2 0.261066 -0.111891 -0.148390 -0.028665 0.240121 -0.111957 3C 2dxz -0.319665 0.139278 0.367717 -0.105381 -0.210800 -0.079273 3C 2dyz 0.013805 -0.228082 -0.129446 0.427504 0.133054 0.237986 3C 2dx2y2 -0.174466 -0.458240 -0.025866 0.586885 0.014081 0.560440 3C 2dxy -0.052529 -0.212570 -0.120690 0.284951 0.122715 0.236702 3C 1f0 -0.129229 -0.071957 0.127272 0.038942 -0.039705 0.048876 3C 1f+1 0.050173 -0.406937 -0.080820 0.329612 0.230509 0.208132 3C 1f-1 0.035961 -0.114559 -0.094641 0.183205 0.061055 0.082880 3C 1f+2 -0.093436 0.278473 0.176307 -0.292549 -0.187282 -0.168085 3C 1f-2 0.016886 0.063376 -0.042822 -0.027651 0.004478 -0.015571 3C 1f+3 -0.209494 -0.224887 0.132096 0.298301 -0.044243 0.201157 3C 1f-3 -0.055958 -0.069222 -0.042679 0.216417 -0.075582 0.187681 4C 1s 0.003445 0.018071 0.006859 0.006476 -0.011090 0.024585 4C 2s 0.003109 0.035180 0.018515 0.007870 -0.032759 0.066133 4C 3s 0.402379 0.844444 0.061869 0.819913 0.206938 0.239977 4C 4s -2.157496 -5.106562 -0.884621 -4.418107 -0.380421 -2.886244 4C 5s -0.691403 -1.198512 0.157887 -1.899056 -1.549078 0.828925 4C 1pz -0.043025 -0.093731 0.061909 -0.069279 -0.094103 0.169164 4C 1px -0.010500 -0.026802 -0.015918 -0.010525 -0.006254 0.039044 4C 1py -0.026689 -0.052078 0.034927 -0.034113 -0.044267 0.081240 4C 2pz 0.456926 -0.888838 -2.031842 -0.030958 2.407912 -3.398582 4C 2px -1.063291 0.029860 3.395914 -1.241830 -3.129314 -0.198013 4C 2py -0.151317 -0.547960 0.075053 -0.555740 0.156774 -1.978253 4C 3pz 0.158254 0.817243 -0.154460 0.499213 0.489488 -0.400257 4C 3px 0.099321 -0.064860 -0.416126 -0.060811 -0.135511 -0.082883 4C 3py 0.193871 0.595597 -0.252582 0.339971 0.228114 -0.205560 4C 1dz2 0.129065 0.076760 -0.138121 0.086241 0.111406 0.020751 4C 1dxz -0.163365 0.194542 0.270902 0.065051 -0.238069 0.203657 4C 1dyz -0.003471 -0.068714 -0.036515 -0.002553 0.043128 -0.097685 4C 1dx2y2 -0.051585 -0.255417 -0.046749 -0.157305 0.056844 -0.239041 4C 1dxy -0.219735 -0.113756 0.157927 -0.113019 -0.078162 -0.096351 4C 2dz2 0.048366 0.175501 -0.356451 0.228426 0.091782 0.902628 4C 2dxz -0.056467 0.552145 1.311230 -0.107517 -1.313515 0.985738 4C 2dyz -0.333813 -0.280643 0.217261 -0.405516 -0.450952 0.735571 4C 2dx2y2 -0.264695 -0.718077 -0.293292 -0.485987 0.436656 -1.284735 4C 2dxy -0.057823 -0.414032 0.638832 -0.623306 -0.754255 -0.330790 4C 1f0 -0.152151 0.139671 0.119163 0.136115 0.061940 0.092462 4C 1f+1 0.240837 0.152177 -0.007957 0.105398 -0.105175 0.097334 4C 1f-1 0.028271 0.139892 -0.164082 0.167361 0.245278 -0.184464 4C 1f+2 0.074421 -0.270479 -0.238486 -0.136860 0.111751 -0.121463 4C 1f-2 0.269779 0.001991 0.027665 -0.066660 -0.170120 -0.167592 4C 1f+3 0.263869 -0.092610 -0.252076 -0.039517 0.065841 -0.095852 4C 1f-3 0.174354 0.179207 -0.220515 0.221352 0.178675 0.095395 5C 1s 0.006028 0.011300 -0.020437 0.008881 -0.010318 0.015535 5C 2s 0.014170 0.018208 -0.048456 0.029155 -0.018878 0.040295 5C 3s 0.120799 0.740746 -0.535740 -0.442639 -0.752684 0.208158 5C 4s -1.054362 -4.119898 3.993998 1.653513 4.292797 -2.071062 5C 5s 0.099887 -1.322970 0.170581 2.070557 1.147503 0.378197 5C 1pz 0.002563 -0.054892 -0.002982 0.042860 0.017916 0.052908 5C 1px -0.006953 -0.051529 -0.035356 0.046933 0.001528 0.044398 5C 1py -0.000452 0.122258 0.037975 -0.103576 -0.038525 -0.080429 5C 2pz 0.446787 -0.653000 -0.098606 0.797501 -0.599539 -0.475205 5C 2px -2.225406 1.530551 4.177746 -4.674224 3.757973 -2.806279 5C 2py -0.058877 0.480978 -1.114737 0.212367 -0.094276 1.394353 5C 3pz 0.009468 0.567287 -0.042768 -0.194763 -0.354361 -0.147765 5C 3px 0.039019 0.346034 -0.468690 -0.456431 0.102465 -0.342491 5C 3py -0.070703 -0.786210 0.025784 0.394286 0.364458 0.379430 5C 1dz2 0.122413 0.080103 -0.238429 0.107359 -0.171717 0.136734 5C 1dxz -0.084926 0.164886 -0.007188 -0.106295 -0.019182 0.047944 5C 1dyz -0.052180 0.122404 -0.035483 -0.054936 0.006388 0.047147 5C 1dx2y2 -0.191756 -0.132522 0.345022 -0.144198 0.273106 -0.170415 5C 1dxy 0.189676 -0.139642 -0.192085 0.251244 -0.118134 0.066276 5C 2dz2 0.260983 0.186589 -0.779099 0.412734 -0.782410 0.543714 5C 2dxz -0.071061 0.459814 -0.148568 -0.396428 0.168369 0.238458 5C 2dyz -0.200231 0.739224 0.392157 -1.069167 0.088201 -0.432117 5C 2dx2y2 -0.508408 -0.013739 1.601142 -1.251900 1.161573 -1.295797 5C 2dxy 0.365433 -0.444298 -0.578931 0.822705 -0.898478 0.126880 5C 1f0 -0.104356 0.055839 0.108313 -0.092983 0.075611 0.048164 5C 1f+1 0.117892 0.065090 -0.311491 0.143652 -0.276629 0.150941 5C 1f-1 -0.005811 0.023411 0.073146 -0.160299 0.137254 -0.075759 5C 1f+2 0.153029 -0.132612 -0.187268 0.070849 0.112710 0.029283 5C 1f-2 0.084411 -0.308535 -0.114281 0.409427 -0.133456 0.154185 5C 1f+3 0.215031 0.161871 -0.326501 -0.049388 -0.190083 0.041461 5C 1f-3 0.089116 -0.112051 0.060043 -0.115177 0.286039 -0.208406 6C 1s -0.000691 0.019467 0.011635 0.006521 -0.014935 -0.013088 6C 2s 0.002413 0.038919 0.033479 0.023393 -0.031588 -0.035412 6C 3s -0.298071 0.874455 -0.039079 -0.491173 -0.778409 -0.055452 6C 4s 1.479393 -5.359767 -0.715102 2.059835 4.731466 1.166779 6C 5s 0.682710 -1.207365 0.744007 2.057652 0.958433 -0.531548 6C 1pz -0.014747 0.047701 -0.035760 -0.039865 -0.000154 0.052809 6C 1px -0.006975 0.025569 -0.062569 -0.046232 0.013810 0.041096 6C 1py 0.038204 -0.088170 0.107401 0.094444 0.005617 -0.080547 6C 2pz -0.634269 0.552865 -0.436383 -0.853122 0.386158 -0.687659 6C 2px 2.221607 0.522297 4.649997 4.405147 -4.549585 -1.660121 6C 2py 0.253247 -0.969355 -0.760011 -0.021500 0.609617 1.400353 6C 3pz 0.085374 -0.510032 0.291363 0.185917 0.297614 -0.200214 6C 3px 0.106942 -0.567618 -0.175938 0.513792 -0.179538 -0.282034 6C 3py -0.167547 0.691149 -0.440325 -0.385663 -0.251883 0.416396 6C 1dz2 0.065620 0.180903 0.159689 0.083329 -0.209665 -0.093929 6C 1dxz -0.136108 0.144537 -0.090157 -0.109218 -0.034851 -0.053143 6C 1dyz -0.113504 0.124103 -0.045917 -0.063691 -0.008686 -0.053353 6C 1dx2y2 -0.108918 -0.274931 -0.227954 -0.115113 0.322735 0.104925 6C 1dxy 0.207481 -0.034775 0.249341 0.236321 -0.131817 -0.018225 6C 2dz2 0.036522 0.502532 0.559660 0.350717 -0.927876 -0.341096 6C 2dxz -0.254031 0.489293 -0.139129 -0.452404 0.078914 -0.311238 6C 2dyz -0.446015 0.462028 -0.838003 -1.041606 0.246042 0.351974 6C 2dx2y2 -0.314253 -0.741488 -1.436618 -1.109142 1.557594 0.973931 6C 2dxy 0.405919 -0.150163 0.751163 0.821581 -0.890032 0.142852 6C 1f0 0.103648 0.004362 0.121732 0.088430 -0.053599 0.074721 6C 1f+1 -0.070518 -0.200216 -0.235735 -0.120292 0.316785 0.080774 6C 1f-1 0.013963 0.004509 0.083116 0.160479 -0.157194 -0.037003 6C 1f+2 -0.184155 0.007442 -0.239744 -0.040143 -0.091680 0.049718 6C 1f-2 -0.164093 0.227373 -0.296554 -0.412664 0.181608 0.096822 6C 1f+3 -0.120635 -0.303365 -0.172650 0.082358 0.197271 0.004524 6C 1f-3 -0.156588 0.099644 -0.007786 0.119295 -0.337629 -0.137036 7C 1s -0.008875 0.011265 -0.015427 0.008495 -0.014816 -0.022163 7C 2s -0.020454 0.019197 -0.035452 0.013330 -0.041674 -0.058467 7C 3s -0.213683 0.664694 -0.420012 0.837392 0.106672 -0.301763 7C 4s 1.735574 -3.735459 3.079021 -4.652792 0.367558 3.040126 7C 5s 0.052199 -1.129504 0.171705 -1.870508 -1.577945 -0.419647 7C 1pz -0.003574 0.112183 0.017530 0.055929 0.106643 0.139414 7C 1px 0.002942 0.012903 -0.023137 0.011234 0.014383 0.035566 7C 1py -0.004390 0.061168 0.009987 0.026696 0.048968 0.067006 7C 2pz -0.794743 -0.242499 -2.231638 0.343922 -2.786127 -2.960524 7C 2px 0.931194 1.572348 3.036693 1.158525 3.090249 -0.391212 7C 2py -0.064394 0.481186 -0.175557 0.714285 -0.366906 -1.807314 7C 3pz 0.201590 -0.785106 0.144041 -0.490752 -0.489710 -0.249396 7C 3px -0.139075 -0.148223 -0.390994 0.100705 0.145476 -0.058289 7C 3py 0.130452 -0.637650 -0.007419 -0.320342 -0.221500 -0.103888 7C 1dz2 0.094157 0.131643 0.087060 0.083870 0.111231 -0.037840 7C 1dxz -0.257962 0.032771 -0.319770 0.091475 -0.272064 -0.170158 7C 1dyz 0.073371 -0.032939 0.073369 -0.009131 0.060883 0.086339 7C 1dx2y2 0.092398 -0.187492 0.159801 -0.178304 0.096339 0.226685 7C 1dxy -0.124171 -0.168647 -0.072238 -0.114363 -0.062293 0.105827 7C 2dz2 -0.071073 0.302900 0.229435 0.283076 -0.008052 -0.812263 7C 2dxz -0.352013 -0.164091 -1.444680 0.005366 -1.431799 -0.845247 7C 2dyz -0.093002 -0.345693 -0.088335 -0.341645 -0.497504 -0.603604 7C 2dx2y2 0.186370 -0.443848 0.605351 -0.584749 0.615391 1.170807 7C 2dxy 0.233327 -0.632603 -0.406876 -0.633478 -0.670185 0.371992 7C 1f0 0.181845 -0.051661 0.144243 -0.155443 -0.037442 0.083266 7C 1f+1 -0.155102 -0.140274 0.080255 -0.106498 0.120485 0.104786 7C 1f-1 0.055158 -0.192804 -0.093617 -0.150847 -0.248401 -0.143284 7C 1f+2 -0.205476 0.109803 -0.320589 0.155457 -0.142694 -0.109192 7C 1f-2 -0.247377 -0.004401 0.048159 0.087210 0.140774 -0.146463 7C 1f+3 -0.275726 -0.048189 -0.238294 0.062405 -0.084028 -0.075063 7C 1f-3 -0.068977 -0.255053 -0.117923 -0.218631 -0.155504 0.115943 8C 1s -0.003187 0.011023 -0.004509 -0.008935 -0.006268 0.003001 8C 2s -0.003068 0.015151 0.001292 -0.006463 -0.010367 -0.001531 8C 3s -0.068654 0.103294 -0.353215 -0.319409 0.034195 0.260634 8C 4s 0.167113 -0.894120 0.608605 0.787399 0.457243 -0.258096 8C 5s -1.004146 2.410550 -1.963012 -2.898566 -0.984156 1.722739 8C 1pz -0.012183 0.009992 0.006759 -0.007477 -0.007770 -0.005938 8C 1px 0.020407 0.014988 0.032009 0.013630 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1s -0.005334 0.003483 -0.016596 0.000789 -0.018191 -0.012990 33O 2s -0.026825 0.013671 -0.073647 0.005868 -0.076896 -0.054016 33O 3s 0.395004 -0.183861 1.020577 -0.150572 0.981986 0.682532 33O 4s -1.127108 0.559538 -3.189947 0.543552 -2.957456 -2.000014 33O 5s -0.844931 -0.764908 -2.605626 0.483796 -2.219056 -1.281674 33O 1pz 0.113983 -0.068050 0.206626 -0.063092 0.202583 0.197747 33O 1px -0.081389 0.009314 -0.226065 0.029009 -0.255191 -0.156297 33O 1py 0.066733 -0.013929 0.040352 -0.050883 0.039378 0.066754 33O 2pz -0.741714 0.246776 -1.487450 0.446773 -1.259229 -1.076693 33O 2px 0.532799 -0.123346 1.654937 -0.319512 1.567044 0.950617 33O 2py -0.334823 0.016006 -0.270047 0.205405 -0.201777 -0.307993 33O 3pz -0.089511 0.375291 -0.319070 0.421160 -0.417905 -0.427253 33O 3px 0.284923 0.174383 0.850073 -0.257257 0.757475 0.644243 33O 3py -0.056229 0.384510 0.167554 0.067153 0.151634 -0.030584 33O 1dz2 0.020121 -0.010674 0.014051 -0.009731 -0.005603 0.000500 33O 1dxz -0.034477 0.006974 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-0.000078 0.016932 0.027513 0.000886 34O 1s 0.003764 0.011465 0.016774 0.015069 -0.018543 -0.010208 34O 2s 0.019708 0.050059 0.073765 0.063539 -0.081713 -0.041209 34O 3s -0.297583 -0.698519 -0.993407 -0.800162 1.156878 0.507935 34O 4s 0.976394 2.161219 3.076350 2.447033 -3.728538 -1.489618 34O 5s 0.659065 0.670450 2.866242 1.914899 -3.453863 -1.426354 34O 1pz -0.007395 -0.027317 -0.000427 0.023188 -0.026834 -0.002344 34O 1px -0.098622 -0.200517 -0.309505 -0.266450 0.394677 0.179250 34O 1py 0.039505 0.094205 0.058079 0.025176 -0.102332 -0.037588 34O 2pz 0.047612 0.053094 -0.003727 -0.130004 0.179667 0.004288 34O 2px 0.687090 1.367507 2.153263 1.623368 -2.745247 -1.077813 34O 2py -0.241957 -0.460642 -0.487163 -0.193634 0.595113 0.239602 34O 3pz -0.112267 0.159765 -0.412779 -0.248776 0.171660 0.182343 34O 3px 0.209003 0.517868 0.871179 0.623360 -1.634321 -0.593165 34O 3py 0.037283 -0.318769 0.337135 0.105199 0.059689 -0.008700 34O 1dz2 0.022903 0.011281 0.014692 0.013724 -0.020047 -0.009049 34O 1dxz -0.006331 -0.006570 0.001567 0.009313 -0.011768 -0.000948 34O 1dyz 0.013134 -0.003957 0.007249 0.016332 0.006154 0.010493 34O 1dx2y2 -0.003104 -0.016147 -0.029590 -0.015134 0.041694 0.007202 34O 1dxy 0.014324 0.028251 0.012683 -0.011793 -0.006951 0.010906 34O 2dz2 -0.109418 -0.256701 -0.352707 -0.225850 0.431082 0.162019 34O 2dxz 0.043000 0.008772 0.041235 -0.067056 0.137429 0.033554 34O 2dyz -0.001797 0.013337 -0.048405 -0.010593 -0.003739 0.017640 34O 2dx2y2 0.169765 0.367785 0.499508 0.387835 -0.723727 -0.264875 34O 2dxy -0.170192 -0.241371 -0.310673 -0.093749 0.218358 0.104462 34O 1f0 0.006948 -0.005230 -0.008651 -0.029937 0.013363 0.017756 34O 1f+1 0.017226 0.053038 0.047778 0.026312 -0.043434 -0.019568 34O 1f-1 -0.028686 -0.030177 -0.014295 0.016162 0.013374 0.003233 34O 1f+2 -0.005019 -0.018520 -0.008962 0.020508 -0.039668 0.000187 34O 1f-2 -0.001314 0.016739 0.020905 0.034097 -0.019697 -0.029943 34O 1f+3 0.020691 -0.008067 0.057429 0.065637 -0.058573 -0.035208 34O 1f-3 -0.022598 -0.066989 -0.028840 0.025168 0.014428 0.003145 35O 1s -0.006779 0.010741 -0.001341 0.007989 -0.001383 -0.014330 35O 2s -0.020360 0.047759 0.000239 0.035064 -0.000281 -0.056356 35O 3s 0.130258 -0.683600 -0.095069 -0.517660 -0.114719 0.666101 35O 4s -0.114788 2.195686 0.537458 1.677677 0.637190 -1.866571 35O 5s -0.302032 0.956064 0.866234 1.768899 1.415375 -1.458725 35O 1pz -0.014750 -0.054117 0.036613 -0.046008 0.015832 0.033316 35O 1px 0.073943 -0.179294 -0.005793 -0.181688 -0.056475 0.206865 35O 1py -0.020882 -0.097638 0.017105 -0.063522 -0.021413 0.105877 35O 2pz 0.164048 0.218614 -0.049320 0.190758 -0.052451 -0.205945 35O 2px -0.132991 1.306742 0.373809 1.259115 0.651520 -1.151373 35O 2py 0.180082 0.615631 0.119143 0.490118 0.237409 -0.595392 35O 3pz -0.108244 0.212887 -0.447457 0.043862 -0.098696 -0.006405 35O 3px -0.109925 0.504917 -0.019110 0.868962 0.783281 -0.614567 35O 3py -0.077231 0.382771 -0.236263 0.520217 0.133624 -0.252348 35O 1dz2 0.010746 0.013244 0.010159 0.019704 0.008648 -0.016789 35O 1dxz -0.030705 -0.012005 -0.002245 -0.003783 -0.001292 0.000157 35O 1dyz -0.034277 -0.009092 -0.018005 0.010099 0.001965 -0.013152 35O 1dx2y2 -0.001541 -0.014958 -0.015431 -0.016852 -0.016902 0.000379 35O 1dxy -0.020889 -0.016475 -0.015561 -0.007091 -0.014899 0.003593 35O 2dz2 0.003320 -0.232881 -0.027343 -0.226233 -0.110993 0.183877 35O 2dxz 0.135461 0.096671 0.060476 0.004551 -0.041785 -0.037866 35O 2dyz 0.048608 0.024703 0.046930 -0.000039 -0.032959 -0.042118 35O 2dx2y2 -0.100712 0.282602 0.019656 0.296970 0.202997 -0.216457 35O 2dxy 0.106768 0.311928 0.088007 0.254458 0.087021 -0.270352 35O 1f0 0.014677 0.024667 -0.009726 -0.007454 0.002100 -0.012757 35O 1f+1 -0.005168 0.000802 0.017840 0.022767 0.025550 -0.004831 35O 1f-1 0.028929 0.005072 0.007078 -0.011857 -0.041041 -0.039271 35O 1f+2 -0.056902 -0.019150 -0.025539 -0.007384 -0.009250 -0.046229 35O 1f-2 -0.012422 -0.021085 0.023757 -0.018874 0.053518 0.040266 35O 1f+3 -0.028177 0.017767 0.001775 0.020860 0.018102 -0.010172 35O 1f-3 0.007703 0.040738 -0.009029 0.021326 -0.010377 -0.055325 582 583 584 585 586 587 4.57367 4.57695 4.58145 4.58298 4.62309 4.66410 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.058518 0.013840 -0.012590 0.010108 -0.000157 -0.000954 0Cu 2s -0.062238 0.015954 -0.015008 0.013037 -0.000112 -0.001077 0Cu 3s -0.909099 0.217005 -0.198181 0.160642 -0.002354 -0.014927 0Cu 4s 1.435403 -0.358975 0.337218 -0.289984 0.002658 0.024331 0Cu 5s -2.325078 0.799176 -0.946884 0.827366 0.007438 -0.033346 0Cu 6s 0.543950 -0.125855 0.155304 -0.055959 0.010272 0.022055 0Cu 1pz 0.010992 0.007031 0.009831 0.001843 -0.001047 -0.002298 0Cu 1px -0.035049 0.008852 -0.001058 -0.002889 -0.001058 -0.001112 0Cu 1py -0.006296 0.008888 -0.004481 -0.001292 -0.000709 -0.000110 0Cu 2pz -0.046862 -0.028121 -0.040533 -0.008422 0.004170 0.009906 0Cu 2px 0.150006 -0.037472 0.005432 0.013714 0.004441 0.004750 0Cu 2py 0.027494 -0.036645 0.018240 0.005707 0.003031 0.000451 0Cu 3pz 0.110664 0.056682 0.089235 0.023771 -0.009422 -0.024855 0Cu 3px -0.355247 0.088280 -0.020823 -0.042931 -0.010586 -0.011551 0Cu 3py -0.068423 0.080117 -0.041099 -0.013982 -0.006798 -0.000802 0Cu 1dz2 0.029176 -0.001746 -0.027850 0.031843 0.005940 -0.034351 0Cu 1dxz 0.047173 0.069999 0.031106 0.041222 0.003772 0.011864 0Cu 1dyz 0.006277 0.034909 0.047872 0.004467 0.017934 -0.080301 0Cu 1dx2y2 -0.066578 -0.019087 0.060415 -0.067101 0.004664 -0.007345 0Cu 1dxy -0.006482 0.063654 0.013450 -0.027985 -0.000403 -0.033111 0Cu 2dz2 -0.063825 0.000774 0.052892 -0.069253 -0.016337 0.071414 0Cu 2dxz -0.102259 -0.142735 -0.066440 -0.091614 -0.007444 -0.023350 0Cu 2dyz -0.015834 -0.078952 -0.106774 -0.008440 -0.049058 0.169838 0Cu 2dx2y2 0.143475 0.037884 -0.121960 0.147953 -0.010886 0.016351 0Cu 2dxy 0.016404 -0.135157 -0.030152 0.059146 -0.003345 0.069710 0Cu 3dz2 0.085423 -0.032175 -0.103253 0.138412 -0.049460 -0.230573 0Cu 3dxz 0.171394 0.259469 0.136874 0.178357 0.009588 0.038886 0Cu 3dyz 0.021415 0.103578 0.161340 0.017926 -0.133336 -0.585688 0Cu 3dx2y2 -0.217038 -0.063226 0.192323 -0.291302 -0.018981 -0.074761 0Cu 3dxy -0.027356 0.227299 0.000197 -0.085744 -0.075251 -0.232233 0Cu 4pz -0.432386 -0.563776 -0.646787 -0.052128 0.123767 0.107645 0Cu 4px 1.200586 -0.430674 0.076181 0.110842 0.066989 0.046089 0Cu 4py 0.142482 -0.534830 0.436781 0.007840 0.009484 -0.003079 0Cu 4dz2 -0.112666 -0.020925 -0.310309 0.170105 0.550952 0.662926 0Cu 4dxz -0.105805 0.630985 0.031882 0.248976 -0.150623 -0.128034 0Cu 4dyz 0.036274 0.185906 0.351751 -0.040273 1.356580 1.778863 0Cu 4dx2y2 0.328152 -0.257094 0.711415 -0.466970 0.135342 0.242540 0Cu 4dxy 0.209608 0.301587 0.100948 -0.200044 0.510195 0.702312 0Cu 1f0 -0.004860 -0.000943 0.002655 -0.007131 0.010540 0.012970 0Cu 1f+1 0.002877 0.000460 -0.007900 0.007386 -0.014329 -0.012044 0Cu 1f-1 0.000328 0.007108 0.002338 -0.001074 0.014874 0.014339 0Cu 1f+2 0.007538 0.003199 -0.007278 0.007956 0.013514 0.012540 0Cu 1f-2 0.002079 -0.000885 -0.007831 0.002051 -0.031690 -0.033713 0Cu 1f+3 0.006076 0.006446 -0.004971 0.012970 0.001393 0.001227 0Cu 1f-3 0.006202 0.002558 -0.002943 0.003042 0.019918 0.020185 1Cu 1s 0.057284 -0.004829 0.002582 -0.012288 0.000603 0.001518 1Cu 2s 0.061639 -0.004591 0.001849 -0.016167 0.000606 0.001773 1Cu 3s 0.891089 -0.074113 0.038671 -0.195801 0.009319 0.023844 1Cu 4s -1.414201 0.111464 -0.047954 0.355332 -0.014180 -0.039327 1Cu 5s 2.384876 -0.079446 -0.201091 -1.077670 0.013642 0.076410 1Cu 6s -0.573639 0.051331 0.018334 0.082974 0.000876 -0.026001 1Cu 1pz 0.010450 -0.009446 -0.007885 0.000976 0.001347 -0.002167 1Cu 1px -0.035364 0.000020 -0.005682 -0.002353 0.000075 -0.001156 1Cu 1py -0.010334 -0.006786 0.002859 0.000821 0.000510 -0.000148 1Cu 2pz -0.044781 0.038392 0.032419 -0.004641 -0.005468 0.009343 1Cu 2px 0.151476 -0.000183 0.023118 0.011247 -0.000178 0.004956 1Cu 2py 0.044023 0.027786 -0.011383 -0.002866 -0.002167 0.000615 1Cu 3pz 0.107120 -0.080914 -0.071678 0.014338 0.012676 -0.023602 1Cu 3px -0.360470 -0.001421 -0.044677 -0.034677 0.000058 -0.012141 1Cu 3py -0.104136 -0.059480 0.024983 0.005117 0.004666 -0.001232 1Cu 1dz2 -0.029402 -0.008831 -0.026254 -0.041632 0.002168 0.032907 1Cu 1dxz -0.041162 0.072644 0.034924 -0.045011 0.000968 -0.010046 1Cu 1dyz -0.007979 0.025067 0.040022 -0.008348 0.012835 0.073530 1Cu 1dx2y2 0.058930 -0.017016 0.050845 0.080136 0.008252 0.006060 1Cu 1dxy 0.035811 0.060274 0.009098 0.017230 -0.000617 0.029824 1Cu 2dz2 0.063868 0.015224 0.049683 0.090269 -0.008178 -0.070011 1Cu 2dxz 0.090465 -0.148982 -0.075307 0.098818 -0.001269 0.019780 1Cu 2dyz 0.018113 -0.060316 -0.090684 0.018062 -0.038115 -0.159457 1Cu 2dx2y2 -0.128290 0.033251 -0.101834 -0.174490 -0.018911 -0.014005 1Cu 2dxy -0.077575 -0.128387 -0.021789 -0.036713 -0.002934 -0.064261 1Cu 3dz2 -0.090525 -0.067164 -0.090253 -0.164256 -0.065059 0.229906 1Cu 3dxz -0.151961 0.264672 0.159709 -0.191501 -0.002150 -0.032621 1Cu 3dyz -0.025857 0.068365 0.137736 -0.021751 -0.154693 0.571146 1Cu 3dx2y2 0.195597 -0.039560 0.145049 0.334773 -0.004021 0.070100 1Cu 3dxy 0.138601 0.206013 -0.005713 0.039305 -0.076668 0.224167 1Cu 4pz -0.389876 0.669192 0.577553 -0.031203 -0.136296 0.106301 1Cu 4px 1.255122 0.124262 0.163144 0.047264 -0.033272 0.049125 1Cu 4py 0.419519 0.434966 -0.352405 -0.198646 -0.004332 0.000310 1Cu 4dz2 0.140822 -0.091143 -0.231834 -0.264370 0.552138 -0.650250 1Cu 4dxz 0.234593 0.499315 0.152437 -0.367866 -0.154793 0.132684 1Cu 4dyz -0.072895 0.267665 0.316864 -0.006771 1.351105 -1.739355 1Cu 4dx2y2 -0.479452 0.018699 0.477454 0.658099 0.149574 -0.255233 1Cu 4dxy -0.079269 0.390885 0.026915 0.124662 0.515604 -0.693018 1Cu 1f0 -0.004446 -0.000295 -0.001256 -0.007818 -0.011744 0.013523 1Cu 1f+1 0.001185 0.001751 0.006455 0.009261 0.015616 -0.012706 1Cu 1f-1 -0.001322 -0.008718 -0.002638 0.001041 -0.015593 0.014339 1Cu 1f+2 0.005218 -0.002707 0.006454 0.011537 -0.013616 0.012619 1Cu 1f-2 0.000019 0.002158 0.008120 0.002791 0.033683 -0.034319 1Cu 1f+3 0.003764 -0.004235 0.001765 0.015992 -0.000833 0.001297 1Cu 1f-3 0.005384 -0.003969 0.002935 0.006550 -0.020634 0.020530 2C 1s 0.002161 0.007041 0.001951 0.002113 0.003214 0.000329 2C 2s -0.000822 0.005030 0.006915 -0.000648 0.009805 0.000386 2C 3s 0.182615 0.259834 -0.198033 0.163106 -0.291707 0.028371 2C 4s -0.188912 -0.541138 -0.010963 -0.086702 0.102805 -0.374907 2C 5s 1.144634 2.252174 -0.455836 1.231502 -2.183779 -0.210462 2C 1pz 0.019997 -0.003090 -0.043091 0.013332 -0.066149 0.018340 2C 1px 0.013682 0.032879 -0.015063 0.018198 -0.025918 -0.047426 2C 1py 0.005615 0.003989 -0.013125 0.005103 -0.022177 -0.003148 2C 2pz 1.004886 1.311125 -0.690445 0.979787 -0.498663 -0.575940 2C 2px -0.634496 0.283269 0.240682 -0.230116 0.068390 0.335669 2C 2py 0.433644 0.942227 -0.370062 0.634532 -0.532956 -0.256748 2C 3pz 0.068476 0.218576 0.064622 0.052524 -0.346825 -0.036882 2C 3px 0.092632 0.011034 -0.059620 0.114157 -0.008799 0.058737 2C 3py 0.118628 0.127844 -0.128883 0.125729 -0.364480 -0.006685 2C 1dz2 0.020984 0.146440 -0.024759 0.072769 -0.044683 -0.002947 2C 1dxz 0.130400 0.034432 -0.040481 0.088377 -0.017571 -0.071241 2C 1dyz 0.047111 0.167683 -0.055453 0.072249 -0.073226 -0.018364 2C 1dx2y2 -0.077976 -0.045499 0.021822 -0.056716 0.000680 0.036108 2C 1dxy 0.195095 0.000294 -0.093947 0.107244 -0.042578 -0.098997 2C 2dz2 0.234383 0.443284 -0.191442 0.283430 -0.275376 -0.207041 2C 2dxz 0.241704 0.127054 -0.224377 0.251364 -0.284828 0.002607 2C 2dyz 0.086506 0.482838 -0.096533 0.184326 -0.024540 -0.070868 2C 2dx2y2 -0.379827 -0.180316 0.295015 -0.290870 0.314371 0.179439 2C 2dxy 0.387998 -0.067430 -0.144440 0.182847 0.101134 -0.080271 2C 1f0 -0.234044 0.056535 0.085029 -0.092315 -0.030248 0.011950 2C 1f+1 0.233250 -0.028897 -0.156245 0.120297 -0.092205 -0.025889 2C 1f-1 -0.039828 -0.121102 0.024526 -0.038606 0.035895 -0.047031 2C 1f+2 0.106012 -0.029923 -0.027641 0.069352 -0.015419 -0.019085 2C 1f-2 -0.069016 -0.364011 0.067289 -0.124956 0.100125 0.060765 2C 1f+3 0.099778 0.264060 -0.068653 0.140574 -0.099769 -0.017823 2C 1f-3 -0.173773 -0.170687 0.076069 -0.150597 0.077143 0.019512 3C 1s -0.000002 -0.002852 -0.006245 -0.003837 -0.003071 -0.000321 3C 2s -0.002603 -0.004833 -0.004149 0.002667 -0.009750 -0.000667 3C 3s 0.098823 0.042602 -0.258378 -0.360659 0.300439 0.026559 3C 4s 0.119955 0.063091 0.496791 0.101877 -0.110896 -0.347062 3C 5s 0.426111 -0.432008 -2.121057 -2.307543 2.264719 -0.293864 3C 1pz 0.002308 0.004536 -0.005518 -0.011427 0.020298 -0.008202 3C 1px 0.006629 0.012203 0.024970 0.010770 0.007338 0.050695 3C 1py -0.018007 -0.022683 0.014999 0.051683 -0.072706 0.004119 3C 2pz 0.663438 0.038408 -0.695394 -1.195560 0.471513 -0.195923 3C 2px -0.495223 -0.230765 -0.721742 -1.313492 0.493176 -0.622687 3C 2py -0.814818 0.125372 1.214230 1.786099 -0.446248 0.418241 3C 3pz 0.011340 -0.042037 -0.142892 -0.191458 0.341385 -0.000337 3C 3px 0.112358 0.089267 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-0.034497 3C 1f-2 -0.064876 0.009974 0.065991 0.050360 -0.013684 0.058347 3C 1f+3 0.239204 0.076416 0.108893 0.249331 -0.054935 0.037408 3C 1f-3 0.077745 0.006718 0.091837 0.236548 -0.129928 0.017080 4C 1s -0.009352 -0.005841 0.016440 -0.008672 0.023053 0.002441 4C 2s -0.024907 -0.021225 0.038721 -0.024164 0.051058 0.007554 4C 3s -0.078019 0.346154 0.655935 -0.013544 1.276593 0.013186 4C 4s 0.981910 -1.307872 -4.257324 0.662991 -7.801088 -0.251096 4C 5s -0.451934 -1.344565 -0.337437 -0.287617 -1.932563 0.018799 4C 1pz -0.069066 -0.082418 0.053934 -0.057604 0.064744 0.008099 4C 1px 0.005020 -0.049396 0.009108 -0.032876 0.018933 0.081418 4C 1py -0.025680 -0.060508 0.033540 -0.052022 0.038713 0.032030 4C 2pz 1.739788 -1.150278 -2.376386 0.583141 -2.591636 1.294778 4C 2px -1.527218 7.100428 0.890416 2.214831 -1.330169 -6.299141 4C 2py 0.390840 2.049278 -1.076359 1.247489 -2.093111 -1.668224 4C 3pz 0.318847 0.232244 -0.284673 0.446978 -2.416588 0.121038 4C 3px -0.064981 0.436596 0.141554 -0.192437 -0.524178 -0.673159 4C 3py 0.129797 0.297973 -0.032443 0.153381 -1.601725 -0.184977 4C 1dz2 -0.001155 -0.231674 0.040843 -0.089758 0.132506 0.230737 4C 1dxz -0.074035 0.391263 0.189237 0.089051 0.154522 -0.331880 4C 1dyz 0.032546 0.021276 -0.053633 0.016767 -0.045704 0.012201 4C 1dx2y2 0.079505 0.039640 -0.231225 0.080996 -0.355344 -0.059521 4C 1dxy 0.043044 0.314846 -0.078974 0.151313 -0.219373 -0.289390 4C 2dz2 -0.006027 -1.544687 0.261256 -0.734550 0.795925 1.141197 4C 2dxz -0.945524 1.780710 1.072645 0.262294 0.803146 -1.481245 4C 2dyz -0.234044 -0.538061 0.131191 -0.299394 -0.048549 0.179131 4C 2dx2y2 0.483812 0.362020 -0.937580 0.523793 -1.570961 -0.317414 4C 2dxy -0.389914 1.482413 -0.130856 0.527234 -0.880631 -1.274656 4C 1f0 0.113741 -0.016856 0.022650 0.055402 0.147148 -0.067974 4C 1f+1 -0.205495 0.153315 0.255824 -0.107098 0.325785 0.035470 4C 1f-1 0.177571 -0.119725 -0.086191 0.038711 -0.013291 0.131767 4C 1f+2 0.045229 -0.357912 -0.160113 -0.148312 -0.187435 0.322134 4C 1f-2 -0.222275 0.466673 0.091123 0.049219 -0.058820 -0.220510 4C 1f+3 -0.051590 -0.223887 -0.036171 -0.149373 -0.016094 0.291920 4C 1f-3 0.040305 -0.355558 0.100247 -0.183617 0.327452 0.380803 5C 1s -0.008261 -0.006085 0.008017 0.020997 -0.023501 0.002145 5C 2s -0.022236 -0.012146 0.025320 0.057249 -0.052287 0.007260 5C 3s -0.112366 -0.456641 -0.195996 0.210958 -1.279573 -0.038427 5C 4s 1.154819 2.628911 0.499521 -2.442601 7.843219 0.043414 5C 5s 0.006852 0.635286 1.355458 0.753381 1.893210 0.050964 5C 1pz -0.034157 0.000335 0.048070 0.076561 -0.035679 0.041551 5C 1px 0.004516 -0.006706 0.013546 0.028154 -0.020013 -0.059670 5C 1py 0.049359 -0.000432 -0.087624 -0.164041 0.070279 -0.046079 5C 2pz 1.555978 0.206392 -2.060989 -2.643105 1.951229 -2.315995 5C 2px -2.231860 0.892973 3.808656 1.672195 0.523713 5.792584 5C 2py -1.693828 -0.522099 2.066393 3.595841 -3.000266 1.841536 5C 3pz 0.010517 0.019785 -0.244494 -0.166796 1.430307 -0.271217 5C 3px -0.156997 -0.101345 0.160309 -0.441534 0.915879 0.636471 5C 3py -0.030541 -0.039174 0.372607 0.419888 -2.448817 0.245629 5C 1dz2 -0.044728 -0.079588 -0.053914 0.073018 -0.206219 -0.110999 5C 1dxz -0.088877 -0.059990 0.166147 0.235326 -0.252127 0.200779 5C 1dyz -0.081993 -0.020333 0.173243 0.211609 -0.160591 0.163412 5C 1dx2y2 0.039594 0.125577 0.123709 -0.054826 0.263825 0.191262 5C 1dxy 0.106998 -0.029179 -0.274738 -0.231734 0.146341 -0.354943 5C 2dz2 0.199435 -0.346040 -0.373585 0.151278 -0.818459 -0.514359 5C 2dxz -0.846348 -0.108081 0.925638 1.254826 -1.093076 0.940051 5C 2dyz -0.315844 -0.131006 0.215367 0.044994 -0.513658 0.626501 5C 2dx2y2 -0.042808 0.467586 0.217128 -0.859614 1.424090 0.736354 5C 2dxy 1.102342 -0.026508 -1.491729 -1.556592 0.695038 -1.702106 5C 1f0 -0.126049 -0.007657 0.243660 0.351104 -0.220169 0.318904 5C 1f+1 0.062726 -0.099650 -0.196371 -0.063003 -0.191302 -0.261767 5C 1f-1 -0.160094 0.009728 0.100489 0.020833 -0.008904 0.117057 5C 1f+2 -0.205497 -0.006256 0.065341 0.020989 -0.006499 -0.098461 5C 1f-2 0.295883 0.029372 -0.265766 -0.197349 0.220561 -0.369766 5C 1f+3 -0.100020 -0.135985 -0.150977 -0.140810 -0.196310 -0.243326 5C 1f-3 -0.166815 0.078020 0.059653 -0.196004 0.324190 -0.012837 6C 1s 0.003729 -0.014303 0.014318 -0.014044 -0.023583 -0.002946 6C 2s 0.010358 -0.034572 0.042184 -0.039117 -0.052459 -0.008637 6C 3s 0.021515 -0.526486 -0.129176 -0.050438 -1.282594 -0.015120 6C 4s -0.427993 3.548051 -0.268790 1.211857 7.863347 0.278655 6C 5s 0.003962 0.383876 1.527267 -0.656271 1.891945 -0.004871 6C 1pz -0.022242 0.030520 -0.068586 0.054089 0.034839 0.040530 6C 1px 0.006444 0.017291 -0.019399 0.020108 0.021345 -0.060103 6C 1py 0.028608 -0.061086 0.131314 -0.122561 -0.069951 -0.044898 6C 2pz 0.754964 -1.159031 2.852686 -1.691847 -1.947541 -2.324899 6C 2px -1.160267 -0.426774 -4.498813 0.910897 -0.535758 5.791013 6C 2py -0.793540 1.849760 -3.109623 2.386177 3.000690 1.876428 6C 3pz 0.032778 -0.073604 0.265726 -0.067451 -1.424996 -0.257566 6C 3px -0.028271 -0.027757 -0.060971 -0.454873 -0.934009 0.643241 6C 3py -0.061370 0.194347 -0.445188 0.231860 2.444598 0.237195 6C 1dz2 0.035433 -0.124168 -0.026241 -0.044373 -0.207059 0.103680 6C 1dxz 0.010057 -0.125746 0.227525 -0.141958 -0.252095 -0.207127 6C 1dyz 0.024542 -0.086531 0.234811 -0.139349 -0.161968 -0.172585 6C 1dx2y2 -0.028971 0.167893 0.104862 0.023244 0.263811 -0.182816 6C 1dxy -0.020499 0.026603 -0.336614 0.142321 0.148252 0.356591 6C 2dz2 -0.168269 -0.387119 -0.367927 -0.087790 -0.826174 0.484250 6C 2dxz 0.476232 -0.599340 1.336596 -0.806766 -1.085618 -0.958139 6C 2dyz 0.167157 -0.136677 0.276030 0.062158 -0.513870 -0.653245 6C 2dx2y2 0.093756 0.800474 0.038765 0.598422 1.427148 -0.723646 6C 2dxy -0.577092 0.543103 -2.001945 1.011084 0.698338 1.703616 6C 1f0 -0.039561 0.112789 -0.336834 0.241673 0.221863 0.318551 6C 1f+1 0.034049 0.090699 0.221118 -0.052358 0.190504 -0.259550 6C 1f-1 -0.119357 0.023257 -0.127739 -0.006597 0.005546 0.114537 6C 1f+2 -0.176625 0.076763 -0.105151 -0.005977 0.002199 -0.100164 6C 1f-2 0.176988 -0.117062 0.356298 -0.092731 -0.217755 -0.378477 6C 1f+3 -0.093648 0.136826 0.165333 -0.145163 0.195086 -0.234699 6C 1f-3 -0.162053 -0.091488 -0.042556 -0.157994 -0.329022 -0.023185 7C 1s 0.004155 -0.004613 0.013724 0.014172 0.023501 -0.001925 7C 2s 0.010284 -0.018625 0.030599 0.040350 0.052413 -0.007386 7C 3s 0.060935 0.391909 0.673812 -0.009556 1.272042 0.057895 7C 4s -0.558201 -1.618135 -4.149877 -0.886478 -7.806638 -0.136152 7C 5s 0.254484 -1.371168 -0.445205 0.831684 -1.902075 -0.106135 7C 1pz -0.037285 0.089716 -0.032705 -0.107706 -0.069020 0.017594 7C 1px 0.017423 0.039371 0.006260 -0.049140 -0.022885 0.083683 7C 1py -0.005027 0.054614 -0.013140 -0.082486 -0.042318 0.038388 7C 2pz 1.472020 0.719052 2.299605 1.148932 2.659506 1.205153 7C 2px -3.211114 -5.602407 -2.183518 3.351311 1.411066 -6.338568 7C 2py -0.418207 -1.706588 0.505988 2.012889 2.163433 -1.749805 7C 3pz 0.240244 -0.198210 0.195572 0.593421 2.440938 0.092648 7C 3px -0.173224 -0.430504 -0.135696 -0.137818 0.517035 -0.677235 7C 3py 0.065603 -0.279524 -0.008903 0.241032 1.613060 -0.209973 7C 1dz2 -0.076197 -0.188664 -0.002041 0.146056 0.138538 -0.232222 7C 1dxz 0.132009 0.324282 0.232858 -0.129098 0.149163 0.338620 7C 1dyz -0.019333 0.018639 -0.049319 -0.033300 -0.045521 -0.019228 7C 1dx2y2 -0.013872 0.020832 -0.199402 -0.136765 -0.358215 0.052075 7C 1dxy 0.056545 0.253109 -0.021096 -0.235128 -0.229878 0.285250 7C 2dz2 -0.474188 -1.267294 -0.100378 1.154729 0.828218 -1.186907 7C 2dxz 1.173015 1.358638 1.329718 -0.288871 0.816191 1.475887 7C 2dyz 0.037566 -0.541138 -0.003327 0.552410 -0.021690 -0.238238 7C 2dx2y2 -0.190241 0.294336 -0.761491 -0.845154 -1.600478 0.315694 7C 2dxy 0.797260 1.103096 0.183249 -0.789909 -0.897822 1.258745 7C 1f0 0.123950 -0.003623 -0.011390 0.071374 -0.136942 -0.075127 7C 1f+1 -0.201837 -0.140414 -0.261937 -0.138553 -0.337180 0.024877 7C 1f-1 0.185123 0.058790 0.095125 0.072025 0.019348 0.114696 7C 1f+2 0.102682 0.298003 0.222650 -0.203338 0.176870 0.337588 7C 1f-2 -0.330695 -0.374020 -0.177971 0.111369 0.055063 -0.224837 7C 1f+3 -0.007773 0.178250 0.073926 -0.195461 0.005990 0.290766 7C 1f-3 0.152069 0.259972 -0.015704 -0.264964 -0.336111 0.378246 8C 1s -0.000364 -0.001439 -0.007046 0.003303 -0.003080 0.000122 8C 2s 0.001368 -0.006187 -0.002772 -0.001352 -0.009792 0.000010 8C 3s -0.074854 0.189068 -0.365800 0.261619 0.302062 -0.004205 8C 4s 0.042463 0.000647 0.542108 -0.110218 -0.116088 0.270926 8C 5s -0.354806 0.436871 -2.689560 1.717303 2.265781 0.261146 8C 1pz 0.001680 -0.008125 0.009628 -0.008241 -0.020225 -0.010823 8C 1px 0.011195 -0.015598 -0.024369 0.006446 -0.007893 0.048980 8C 1py -0.010705 0.043288 -0.032042 0.035499 0.073004 0.009178 8C 2pz 0.444606 -0.571497 1.055992 -0.853149 -0.467476 -0.162194 8C 2px -0.564437 0.008181 0.908950 -1.045166 -0.500510 -0.602968 8C 2py -0.477836 0.616679 -1.714581 1.286453 0.441029 0.367996 8C 3pz 0.003547 -0.025065 0.185246 -0.141190 -0.345138 -0.000767 8C 3px 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2.798928 -3.220195 35O 5s -1.995318 -2.718413 0.012598 2.338961 3.925865 -3.206691 35O 1pz -0.052563 0.019754 -0.035944 -0.042280 -0.092239 0.059299 35O 1px 0.158950 0.306764 -0.016275 -0.241356 -0.294238 0.269713 35O 1py 0.013882 0.138577 -0.052525 -0.140800 -0.174244 0.147040 35O 2pz 0.152410 -0.155775 0.179192 0.320073 0.495955 -0.388864 35O 2px -1.068698 -2.016870 0.066844 1.731578 2.083957 -2.183672 35O 2py -0.271842 -0.915013 0.210598 0.954717 1.131000 -1.114868 35O 3pz 0.211830 0.245251 0.186054 -0.308923 -0.317340 0.408101 35O 3px -0.662075 -1.059890 0.039525 0.751278 1.768407 -1.771271 35O 3py -0.129217 -0.245833 0.008550 0.049418 0.509635 -0.417854 35O 1dz2 -0.019337 -0.007878 0.001774 0.005744 0.029084 -0.014367 35O 1dxz -0.015037 -0.010089 -0.010129 -0.006354 -0.013554 0.005005 35O 1dyz -0.026785 0.016606 0.008194 -0.009009 0.012651 0.010459 35O 1dx2y2 0.021116 0.024223 0.005896 -0.016532 -0.015521 0.028263 35O 1dxy 0.006641 0.024212 -0.007415 -0.029885 -0.020574 0.030797 35O 2dz2 0.143494 0.320331 -0.024831 -0.272026 -0.359045 0.360884 35O 2dxz 0.086051 -0.050421 0.098755 0.186489 0.138697 -0.173048 35O 2dyz 0.014461 -0.044489 0.046096 0.124278 0.110781 -0.131099 35O 2dx2y2 -0.259173 -0.372153 0.016549 0.272242 0.421897 -0.408678 35O 2dxy -0.130083 -0.428279 0.078486 0.449584 0.540394 -0.555268 35O 1f0 0.022605 0.013007 0.040419 0.017798 0.019055 -0.005736 35O 1f+1 -0.020302 -0.043621 -0.012942 0.023435 0.038691 -0.059219 35O 1f-1 -0.015358 -0.013505 0.018741 0.039516 0.015066 0.017829 35O 1f+2 -0.036202 -0.048879 -0.007524 0.010303 -0.001316 0.010573 35O 1f-2 -0.039973 0.003094 -0.030148 -0.039199 -0.042853 0.006818 35O 1f+3 -0.048942 -0.031034 -0.015811 0.003206 0.000945 -0.005412 35O 1f-3 0.000675 -0.056991 0.032743 0.065306 0.073556 -0.057357 588 589 590 591 592 593 4.79858 4.80165 4.84083 4.88921 5.14074 5.14558 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.001521 -0.001616 0.034212 0.001129 0.005133 -0.001641 0Cu 2s 0.001904 -0.002030 0.042829 0.001443 0.007158 -0.003207 0Cu 3s 0.024113 -0.025622 0.542661 0.017960 0.082635 -0.027897 0Cu 4s -0.041136 0.043992 -0.899772 -0.029810 -0.144839 0.061168 0Cu 5s 0.091405 -0.103487 1.767372 0.049964 0.427780 -0.240972 0Cu 6s -0.053806 0.052474 -0.110706 -0.000117 -0.172274 0.168940 0Cu 1pz -0.003296 -0.004461 -0.004046 -0.000817 -0.000945 -0.000587 0Cu 1px 0.000694 -0.002543 0.012706 0.000400 0.002951 0.001109 0Cu 1py -0.005018 0.003033 0.003074 0.000355 0.001772 -0.001724 0Cu 2pz 0.016193 0.020521 0.017642 0.003421 0.004328 0.002227 0Cu 2px -0.002599 0.011746 -0.055343 -0.001793 -0.013716 -0.004081 0Cu 2py 0.023034 -0.015065 -0.013195 -0.001468 -0.008359 0.007656 0Cu 3pz -0.057488 -0.060590 -0.043592 -0.006992 -0.012230 -0.003161 0Cu 3px 0.002880 -0.035741 0.135983 0.004931 0.040333 0.005206 0Cu 3py -0.067834 0.054592 0.030117 0.002888 0.025948 -0.020001 0Cu 1dz2 0.019362 0.015422 0.028622 -0.040293 0.016164 -0.019847 0Cu 1dxz -0.032825 -0.019471 0.037259 0.020711 0.014125 -0.015387 0Cu 1dyz 0.005138 -0.011752 0.011574 -0.130626 0.013410 -0.017059 0Cu 1dx2y2 0.001339 -0.021537 -0.055012 -0.007313 -0.014931 0.017636 0Cu 1dxy -0.024798 0.027772 -0.016564 -0.048305 -0.035473 0.041208 0Cu 2dz2 -0.045520 -0.035552 -0.070277 0.101811 -0.036801 0.047957 0Cu 2dxz 0.076484 0.044878 -0.090806 -0.046938 -0.034427 0.040858 0Cu 2dyz -0.012203 0.026987 -0.028442 0.318220 -0.029157 0.038678 0Cu 2dx2y2 -0.002794 0.049888 0.134057 0.021900 0.038308 -0.050033 0Cu 2dxy 0.057438 -0.066165 0.042178 0.119112 0.076808 -0.091376 0Cu 3dz2 0.094117 0.064079 0.173962 -0.243658 0.060708 -0.093407 0Cu 3dxz -0.139348 -0.075728 0.219694 0.084128 0.070163 -0.097528 0Cu 3dyz 0.038501 -0.029338 0.070415 -0.699611 0.039214 -0.062484 0Cu 3dx2y2 -0.000340 -0.082078 -0.324386 -0.072131 -0.088388 0.131968 0Cu 3dxy -0.090528 0.137386 -0.119678 -0.271038 -0.097225 0.132098 0Cu 4pz 0.392195 0.295807 0.094347 0.001972 0.041454 -0.010958 0Cu 4px 0.027342 0.195907 -0.280563 -0.014405 -0.147962 0.005803 0Cu 4py 0.337462 -0.376163 -0.012164 0.001130 -0.161077 0.109146 0Cu 4dz2 -0.052868 -0.079581 0.048473 0.115231 0.055854 -0.089074 0Cu 4dxz 0.089866 -0.006282 0.054620 -0.003136 0.130729 -0.181824 0Cu 4dyz -0.125663 -0.080244 0.007577 0.365181 -0.030052 0.035551 0Cu 4dx2y2 -0.057916 0.080931 -0.071990 0.053446 -0.148546 0.219931 0Cu 4dxy -0.035924 -0.053588 -0.059959 0.142024 0.033532 0.005634 0Cu 1f0 -0.001935 0.014451 -0.014428 0.004894 0.005763 0.002832 0Cu 1f+1 0.003750 0.001328 0.011114 -0.005611 0.001043 -0.007825 0Cu 1f-1 -0.024915 -0.000033 0.000211 0.009580 0.007547 -0.008097 0Cu 1f+2 0.005786 0.018046 0.016180 0.006019 -0.001210 -0.010363 0Cu 1f-2 -0.008669 0.011799 0.006264 -0.018602 0.008496 -0.013075 0Cu 1f+3 -0.001086 -0.008471 0.019853 0.001547 -0.006485 -0.004874 0Cu 1f-3 -0.001244 -0.004284 0.012638 0.010586 0.002331 -0.009953 1Cu 1s -0.001489 0.001525 0.032114 0.000907 0.004954 0.000915 1Cu 2s -0.001877 0.001929 0.040681 0.001167 0.007111 0.002276 1Cu 3s -0.023623 0.024205 0.510150 0.014437 0.080072 0.016328 1Cu 4s 0.040427 -0.041709 -0.848175 -0.023891 -0.142359 -0.041578 1Cu 5s -0.093307 0.098568 1.663145 0.039030 0.434107 0.190240 1Cu 6s 0.056212 -0.052383 -0.102822 0.000239 -0.185940 -0.148975 1Cu 1pz -0.003178 -0.004391 0.003903 0.000808 0.000908 -0.000677 1Cu 1px 0.000683 -0.002488 -0.012194 -0.000458 -0.002766 0.001366 1Cu 1py -0.004908 0.002996 -0.002887 -0.000323 -0.001876 -0.001405 1Cu 2pz 0.015636 0.020172 -0.017044 -0.003392 -0.004188 0.002647 1Cu 2px -0.002558 0.011479 0.053187 0.002035 0.012979 -0.005318 1Cu 2py 0.022519 -0.014839 0.012411 0.001335 0.008845 0.006223 1Cu 3pz -0.055921 -0.059655 0.042352 0.007026 0.012024 -0.004394 1Cu 3px 0.002842 -0.035007 -0.131360 -0.005465 -0.038920 0.009143 1Cu 3py -0.066468 0.053756 -0.028412 -0.002601 -0.027628 -0.016263 1Cu 1dz2 -0.018537 -0.015121 0.026093 -0.036111 0.017501 0.017405 1Cu 1dxz 0.031902 0.018768 0.034259 0.019420 0.015292 0.013420 1Cu 1dyz -0.004893 0.011430 0.010390 -0.118396 0.015071 0.015622 1Cu 1dx2y2 -0.001386 0.021132 -0.050393 -0.006125 -0.015958 -0.015006 1Cu 1dxy 0.023868 -0.027016 -0.015056 -0.043541 -0.038064 -0.036778 1Cu 2dz2 0.044015 0.035091 -0.065241 0.094038 -0.040324 -0.042653 1Cu 2dxz -0.074831 -0.043541 -0.084791 -0.044399 -0.037770 -0.036337 1Cu 2dyz 0.011862 -0.026299 -0.026177 0.295019 -0.033176 -0.035760 1Cu 2dx2y2 0.002901 -0.049187 0.124771 0.019662 0.041762 0.043908 1Cu 2dxy -0.055643 0.064824 0.039117 0.110047 0.082776 0.082015 1Cu 3dz2 -0.091665 -0.063692 0.164173 -0.231356 0.068153 0.085269 1Cu 3dxz 0.136239 0.073585 0.209179 0.079800 0.078272 0.089016 1Cu 3dyz -0.038398 0.028022 0.064243 -0.661420 0.046381 0.058895 1Cu 3dx2y2 0.000045 0.081223 -0.308425 -0.067810 -0.098394 -0.119932 1Cu 3dxy 0.087331 -0.135245 -0.114906 -0.255804 -0.105547 -0.120358 1Cu 4pz 0.374354 0.290773 -0.089797 -0.003045 -0.043962 -0.007756 1Cu 4px 0.023939 0.192228 0.263307 0.017100 0.143837 -0.008605 1Cu 4py 0.325010 -0.368251 0.006666 -0.001501 0.173548 0.090563 1Cu 4dz2 0.058767 0.080685 0.041325 0.114199 0.058153 0.080694 1Cu 4dxz -0.099476 0.004350 0.038359 -0.002350 0.147356 0.170806 1Cu 4dyz 0.130886 0.078373 0.016070 0.360228 -0.039704 -0.035197 1Cu 4dx2y2 0.060410 -0.082130 -0.044601 0.053155 -0.163549 -0.202724 1Cu 4dxy 0.032882 0.055884 -0.043813 0.141387 0.030976 -0.013559 1Cu 1f0 -0.002177 0.015274 0.014261 -0.004943 -0.006458 0.003063 1Cu 1f+1 0.003908 0.001453 -0.010891 0.005733 -0.002025 -0.008282 1Cu 1f-1 -0.026271 -0.000166 -0.000183 -0.009585 -0.009394 -0.008149 1Cu 1f+2 0.005938 0.019182 -0.016035 -0.005988 0.000109 -0.011207 1Cu 1f-2 -0.009134 0.012524 -0.005754 0.018624 -0.011195 -0.013513 1Cu 1f+3 -0.001186 -0.009126 -0.019672 -0.001610 0.006847 -0.005610 1Cu 1f-3 -0.001279 -0.004278 -0.012667 -0.010671 -0.003364 -0.009997 2C 1s 0.023865 0.001437 -0.016892 0.012464 -0.001024 0.000179 2C 2s 0.004644 0.000244 -0.003825 -0.002547 -0.000690 0.000830 2C 3s 2.411713 0.183116 -1.697294 1.692331 -0.080440 -0.064812 2C 4s -12.282644 -0.948105 8.630266 -8.549198 0.455070 0.278822 2C 5s 4.322848 -0.059817 -2.771313 -0.646867 -0.019765 0.009240 2C 1pz 0.268170 0.026032 -0.182251 0.213518 -0.008361 -0.013068 2C 1px 0.047128 0.006922 -0.030677 0.037266 0.002571 -0.007793 2C 1py 0.192165 0.016713 -0.132752 0.144420 -0.005713 -0.007577 2C 2pz -5.723558 -0.506114 4.028834 -4.247216 0.241043 0.177039 2C 2px -1.002719 -0.100397 0.712061 -0.761375 0.018155 0.062114 2C 2py -3.991085 -0.352713 2.835325 -2.840686 0.153881 0.077307 2C 3pz 0.196761 -0.072075 -0.061715 -0.675680 0.039000 0.008096 2C 3px -0.006835 -0.042124 0.032552 -0.174108 -0.018989 0.009020 2C 3py 0.248868 -0.004307 -0.175560 -0.311936 0.016177 0.020373 2C 1dz2 -0.261185 -0.023640 0.197625 -0.182656 0.005825 0.007472 2C 1dxz -0.114839 -0.008846 0.086995 -0.081523 0.011632 -0.003868 2C 1dyz -0.356081 -0.032221 0.267898 -0.273855 0.015263 0.005104 2C 1dx2y2 0.097450 0.013910 -0.073568 0.078090 -0.004416 -0.001082 2C 1dxy -0.070731 -0.001417 0.051711 -0.059563 0.011820 -0.003557 2C 2dz2 -1.388496 -0.135265 0.974135 -1.002603 0.065491 0.022204 2C 2dxz -0.686809 -0.074119 0.478901 -0.474591 0.013111 0.015255 2C 2dyz -1.810456 -0.154410 1.277740 -1.317814 0.076283 0.072724 2C 2dx2y2 0.642378 0.037424 -0.451006 0.440188 -0.035514 0.003566 2C 2dxy -0.296718 -0.032572 0.201277 -0.239098 0.003692 0.030091 2C 1f0 -0.231093 -0.016025 0.164485 -0.148521 0.005616 -0.001630 2C 1f+1 -0.101853 -0.007202 0.077489 -0.102587 0.010479 0.009041 2C 1f-1 -0.858118 -0.059322 0.598951 -0.541965 0.029515 0.009257 2C 1f+2 0.304173 0.016957 -0.221767 0.215622 -0.013502 -0.009136 2C 1f-2 -0.549610 -0.031410 0.372389 -0.320436 0.010833 0.009931 2C 1f+3 0.164830 -0.002009 -0.105165 0.077268 -0.004703 -0.001025 2C 1f-3 -0.220245 0.000870 0.154064 -0.138729 0.008732 0.001676 3C 1s -0.001459 0.023891 -0.015804 -0.013778 -0.001034 0.000060 3C 2s -0.000315 0.004734 -0.003976 0.002237 -0.000720 -0.001054 3C 3s -0.178464 2.410172 -1.553495 -1.826035 -0.073703 0.116252 3C 4s 0.939994-12.290029 7.905360 9.238350 0.417581 -0.532968 3C 5s 0.088589 4.322556 -2.793779 0.406398 -0.020840 0.222635 3C 1pz -0.013604 0.172235 -0.107816 -0.138420 -0.002169 0.010693 3C 1px -0.012165 0.109630 -0.068737 -0.090770 -0.009849 0.001901 3C 1py 0.025200 -0.263651 0.161140 0.224019 0.004191 -0.019802 3C 2pz 0.309676 -3.560710 2.306796 2.728290 0.108545 -0.138351 3C 2px 0.231420 -2.321344 1.493642 1.796897 0.158484 -0.057333 3C 2py -0.505754 5.645576 -3.614752 -4.511173 -0.197805 0.285196 3C 3pz -0.000774 0.225680 -0.174225 0.259924 0.005654 0.013130 3C 3px 0.021352 0.136855 -0.110277 0.186560 0.028231 0.003280 3C 3py -0.081660 -0.179470 0.093662 -0.674616 -0.028080 -0.003660 3C 1dz2 -0.000823 0.087619 -0.060650 -0.062018 0.003025 -0.000136 3C 1dxz 0.010421 -0.115727 0.080182 0.094772 -0.004182 -0.008531 3C 1dyz -0.030479 0.316373 -0.216232 -0.263776 -0.021118 0.007008 3C 1dx2y2 -0.027188 0.244334 -0.168504 -0.187468 -0.019210 -0.001049 3C 1dxy -0.015836 0.208341 -0.144113 -0.167317 0.003188 0.009633 3C 2dz2 -0.048000 0.357078 -0.226607 -0.298473 0.005662 0.031680 3C 2dxz 0.047754 -0.684319 0.444413 0.511491 0.010813 -0.024157 3C 2dyz -0.130509 1.568313 -1.005787 -1.240643 -0.048669 0.110590 3C 2dx2y2 -0.137547 1.389954 -0.886408 -1.054433 -0.055177 0.033503 3C 2dxy -0.109411 1.106913 -0.708348 -0.863096 -0.074941 0.035626 3C 1f0 -0.039323 0.440532 -0.282345 -0.297665 -0.014263 0.009207 3C 1f+1 -0.001939 -0.260708 0.165398 0.164803 0.006924 -0.018635 3C 1f-1 0.006835 -0.124664 0.074744 0.066141 0.000625 0.005836 3C 1f+2 -0.044261 0.774099 -0.492990 -0.508307 -0.025507 0.024933 3C 1f-2 -0.023239 0.337553 -0.225206 -0.260483 -0.013266 0.012906 3C 1f+3 0.029004 -0.521545 0.339426 0.368081 0.010225 -0.017744 3C 1f-3 -0.009074 0.077056 -0.055105 -0.091528 -0.010500 0.007004 4C 1s -0.011135 -0.000842 0.012289 -0.005719 0.001813 0.000820 4C 2s 0.004460 0.000689 0.006332 0.007546 0.002954 0.000257 4C 3s -1.971592 -0.235969 1.458091 -1.639952 -0.003732 0.146842 4C 4s 9.815972 1.144487 -7.413346 8.014066 -0.021354 -0.785655 4C 5s -1.540891 0.038829 0.964518 -1.314252 0.093985 -0.118339 4C 1pz 0.331130 0.024558 -0.247758 0.200667 -0.023386 -0.014085 4C 1px 0.056770 0.000374 -0.049008 0.036889 -0.010313 0.025907 4C 1py 0.212897 0.020171 -0.156082 0.130338 -0.016903 0.004609 4C 2pz -6.411118 -0.469945 4.305515 -4.052563 0.264136 0.167637 4C 2px -0.884586 0.067771 0.768257 -0.732407 0.310161 -0.418809 4C 2py -4.005680 -0.269572 2.729209 -2.594057 0.270337 -0.081012 4C 3pz 0.539974 -0.144829 -0.097449 -2.964051 0.101724 -0.033528 4C 3px 0.125638 0.048346 -0.021777 -0.534925 0.081506 0.003602 4C 3py 0.359306 -0.138081 -0.043085 -2.013656 0.083627 -0.037538 4C 1dz2 0.206835 0.009169 -0.151755 0.140123 -0.015968 0.008783 4C 1dxz 0.088064 0.004107 -0.041846 0.021626 0.009127 0.000181 4C 1dyz 0.365250 0.025311 -0.275544 0.266748 -0.013625 -0.000119 4C 1dx2y2 -0.075521 0.015005 0.024606 0.002357 -0.001148 -0.024473 4C 1dxy 0.094688 0.020259 -0.082020 0.090849 0.013449 -0.014115 4C 2dz2 1.574322 0.100759 -1.080020 1.135034 -0.101442 0.061146 4C 2dxz 0.828615 0.064550 -0.445997 0.527055 -0.012514 -0.071194 4C 2dyz 2.298857 0.218532 -1.622544 1.648594 -0.086355 -0.085488 4C 2dx2y2 -0.686086 -0.029263 0.359961 -0.499999 0.066166 -0.057111 4C 2dxy 0.515248 0.083898 -0.385225 0.326090 0.040575 -0.143744 4C 1f0 -0.121793 -0.008615 0.118783 -0.119623 0.013894 0.002742 4C 1f+1 -0.159840 -0.012783 0.178281 -0.159082 0.001541 0.024257 4C 1f-1 -0.679086 -0.064407 0.498497 -0.486862 0.026840 0.026565 4C 1f+2 0.311535 0.024664 -0.281989 0.278412 -0.025327 0.005871 4C 1f-2 -0.199954 -0.028976 0.158207 -0.148384 0.010213 -0.008245 4C 1f+3 -0.130644 -0.000675 0.074023 -0.065219 -0.016624 0.017607 4C 1f-3 -0.043786 -0.033292 0.076082 -0.068557 -0.011461 0.055578 5C 1s 0.000635 -0.011158 0.011874 0.006614 0.002086 -0.001009 5C 2s -0.001146 0.004470 0.007149 -0.007267 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0.001053 8C 3s 0.175734 -2.408455 -1.559183 -1.825050 -0.082598 -0.106101 8C 4s -0.925199 12.281575 7.935466 9.233595 0.452295 0.481563 8C 5s -0.085789 -4.307984 -2.799890 0.414818 -0.041327 -0.217487 8C 1pz -0.013495 0.172312 0.108433 0.138267 0.003189 0.009922 8C 1px -0.011865 0.109596 0.068792 0.091388 0.010108 0.001181 8C 1py 0.024862 -0.263600 -0.161820 -0.223841 -0.006058 -0.018706 8C 2pz 0.307510 -3.563529 -2.320902 -2.728002 -0.114681 -0.124311 8C 2px 0.223931 -2.319075 -1.495274 -1.801890 -0.160748 -0.046725 8C 2py -0.497070 5.643473 3.630043 4.509153 0.216954 0.259438 8C 3pz -0.003372 0.225424 0.175371 -0.259688 -0.004695 0.014221 8C 3px 0.023906 0.133499 0.110355 -0.189561 -0.028411 0.006163 8C 3py -0.080770 -0.177470 -0.092775 0.675313 0.026858 -0.007041 8C 1dz2 0.001081 -0.087789 -0.061226 -0.061549 0.003498 -0.000092 8C 1dxz -0.010701 0.116148 0.081155 0.094236 -0.003647 0.008447 8C 1dyz 0.029681 -0.315932 -0.216679 -0.264197 -0.021457 -0.004986 8C 1dx2y2 0.026612 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0.007009 -0.000918 30O 1f+2 0.018274 -0.050040 0.014497 0.001507 -0.006378 0.028855 30O 1f-2 -0.017900 0.054985 -0.038265 -0.055848 0.053670 0.073865 30O 1f+3 -0.022486 -0.003694 0.001474 0.005789 0.034113 0.019834 30O 1f-3 0.006225 -0.040511 0.011942 0.044559 -0.021297 -0.068086 31O 1s 0.000073 0.000360 -0.000529 -0.000424 -0.000408 -0.000211 31O 2s 0.000455 0.000143 -0.001110 -0.001235 -0.001694 0.000397 31O 3s -0.003891 -0.049653 -0.064392 -0.064490 0.020313 -0.032871 31O 4s 0.025176 0.058141 0.320686 0.346860 -0.027243 0.121300 31O 5s 0.070133 0.158763 -0.276193 -1.227552 -0.454194 0.630914 31O 1pz -0.005373 0.002440 -0.021949 -0.011880 0.000717 -0.003972 31O 1px 0.001451 -0.049975 -0.040552 -0.037771 -0.006506 0.000779 31O 1py -0.005548 -0.005501 0.027115 0.028030 0.000100 0.007110 31O 2pz 0.028129 0.071200 0.145881 0.132898 -0.033173 0.087909 31O 2px -0.004671 0.008612 -0.049188 -0.064977 0.042036 -0.098505 31O 2py 0.009396 -0.044906 -0.150284 -0.169004 0.042984 -0.102484 31O 3pz -0.052262 0.124005 0.197140 0.191945 -0.014039 0.004281 31O 3px -0.071014 -0.141587 0.027401 0.318683 0.143770 -0.196895 31O 3py -0.037772 -0.223006 -0.342609 -0.371952 -0.050311 0.070233 31O 1dz2 0.009245 -0.014988 -0.006066 -0.009161 -0.002399 0.001356 31O 1dxz 0.007588 0.012025 0.003229 0.017179 0.000046 0.006783 31O 1dyz -0.002841 -0.022116 0.010863 -0.001160 0.010237 -0.014295 31O 1dx2y2 0.007119 -0.011311 0.003950 0.001593 0.000993 -0.007440 31O 1dxy 0.006939 -0.020587 -0.008315 -0.030530 0.003686 -0.008319 31O 2dz2 0.017837 -0.009106 -0.006135 -0.014223 -0.000784 -0.003801 31O 2dxz 0.001178 -0.032736 -0.061130 -0.071262 0.010355 -0.032390 31O 2dyz -0.009974 -0.063406 -0.023826 -0.006810 0.030054 -0.047721 31O 2dx2y2 0.005964 -0.006582 0.022983 0.058424 0.015762 -0.005485 31O 2dxy 0.001669 0.013018 0.059522 0.068730 -0.010739 0.030907 31O 1f0 -0.001880 -0.055997 -0.027472 0.009004 -0.051196 0.063313 31O 1f+1 0.020271 0.032712 0.014058 0.044796 -0.027789 0.070321 31O 1f-1 -0.025375 -0.024935 -0.004226 -0.015574 -0.006381 -0.002055 31O 1f+2 0.018427 -0.050218 -0.014025 -0.001289 0.010846 0.024175 31O 1f-2 -0.017755 0.054662 0.038739 0.055133 -0.043795 0.071428 31O 1f+3 -0.022755 -0.003610 -0.001741 -0.005869 -0.032025 0.021681 31O 1f-3 0.005962 -0.039820 -0.011574 -0.043557 0.012599 -0.063870 32O 1s -0.000061 0.000015 0.000429 -0.000097 -0.000067 -0.000377 32O 2s -0.000316 0.000082 0.000919 -0.000322 -0.000783 -0.001866 32O 3s 0.005803 -0.001549 0.006901 0.002748 0.020286 0.032364 32O 4s -0.015355 0.003305 -0.064622 -0.007934 -0.092171 -0.119645 32O 5s -0.028612 0.024590 0.031106 0.025500 0.154529 0.168843 32O 1pz -0.004412 -0.003340 0.013478 -0.009485 0.003754 0.003903 32O 1px -0.005639 0.002966 -0.033699 -0.005557 -0.015614 -0.016314 32O 1py 0.001503 0.001997 0.000983 0.000659 0.005219 0.004457 32O 2pz 0.024137 0.015604 -0.041476 0.079401 -0.002867 -0.005288 32O 2px 0.022154 -0.004968 0.090899 0.031960 0.042646 0.045472 32O 2py -0.009303 -0.002280 -0.021346 -0.001767 -0.022830 -0.023510 32O 3pz 0.004774 -0.007479 -0.002594 0.066434 -0.025479 -0.032203 32O 3px -0.007094 0.006865 0.006298 0.024210 0.083703 0.085898 32O 3py -0.014128 0.014996 -0.005835 0.006792 -0.017984 -0.035586 32O 1dz2 -0.002079 0.000130 -0.001551 -0.000152 -0.005819 -0.003891 32O 1dxz 0.002172 -0.000250 -0.007245 -0.000299 -0.011618 -0.011374 32O 1dyz 0.002529 0.001800 -0.004230 0.005738 0.002553 0.001053 32O 1dx2y2 0.002270 -0.000065 0.015613 0.000364 0.021179 0.022681 32O 1dxy 0.001015 -0.002692 0.010177 0.003424 -0.003023 -0.001565 32O 2dz2 0.003206 0.003271 -0.017938 0.019471 -0.000212 -0.000470 32O 2dxz -0.008142 -0.004634 -0.018190 -0.022343 -0.018417 -0.016595 32O 2dyz 0.013474 0.007194 -0.011276 0.038252 0.000268 -0.001773 32O 2dx2y2 -0.001130 -0.001351 0.021669 -0.007833 0.036941 0.034118 32O 2dxy 0.007547 0.000698 0.023516 0.015877 0.014439 0.016371 32O 1f0 0.004776 -0.003201 -0.008087 -0.004687 0.221655 0.203734 32O 1f+1 -0.001141 0.002967 0.004804 -0.019608 -0.144701 -0.133942 32O 1f-1 -0.004992 0.005632 0.026653 -0.003796 -0.297028 -0.265588 32O 1f+2 -0.005128 0.008388 0.030754 0.010860 -0.281779 -0.248161 32O 1f-2 0.003161 -0.004331 0.014961 0.005248 0.051962 0.055431 32O 1f+3 -0.005160 0.004717 0.050486 -0.003080 -0.187116 -0.151192 32O 1f-3 0.009071 -0.015193 -0.007123 0.000255 0.476736 0.442243 33O 1s -0.000743 0.000255 -0.000813 0.000556 -0.000155 -0.000117 33O 2s -0.005621 0.000878 -0.002888 0.002192 -0.000108 0.000052 33O 3s 0.051652 -0.013595 -0.033736 0.039347 -0.012526 -0.005131 33O 4s -0.329057 0.026051 0.195194 -0.237887 0.083764 0.034254 33O 5s -0.254119 -0.033114 -0.521665 1.296048 -0.152202 0.119819 33O 1pz 0.027401 -0.007458 -0.020466 0.020410 -0.012634 0.005262 33O 1px -0.067039 -0.002791 -0.038209 0.036518 -0.006373 0.004921 33O 1py -0.019511 0.003020 -0.036163 0.025597 -0.008302 0.002917 33O 2pz -0.134524 0.029056 0.108942 -0.143415 0.058447 -0.002023 33O 2px 0.205281 -0.001980 -0.013964 0.032730 -0.012242 -0.031225 33O 2py 0.040778 -0.016703 0.088182 -0.078242 0.026589 -0.004211 33O 3pz 0.202076 -0.031248 0.378610 -0.308015 0.022699 -0.056680 33O 3px 0.068068 0.003026 0.061225 -0.283870 0.023945 0.004094 33O 3py 0.101650 0.077370 0.234560 -0.296420 0.029464 -0.053512 33O 1dz2 0.018692 0.009551 -0.000686 -0.000296 0.004319 -0.005634 33O 1dxz 0.005525 0.009098 0.012089 -0.024414 -0.004552 0.003038 33O 1dyz 0.026943 0.000133 -0.003909 -0.015460 -0.008721 0.001662 33O 1dx2y2 -0.001877 0.009908 0.002257 0.006455 0.004055 -0.004836 33O 1dxy 0.012827 -0.001034 0.007263 -0.015447 0.000050 -0.001879 33O 2dz2 0.011668 0.014605 -0.007604 0.022970 0.007939 0.006175 33O 2dxz 0.032034 -0.001783 -0.049847 0.063697 -0.022077 0.003303 33O 2dyz 0.034216 -0.007848 -0.013969 0.022833 -0.004885 0.015442 33O 2dx2y2 -0.019477 0.013578 0.039900 -0.053136 0.007074 -0.008862 33O 2dxy -0.001767 0.006091 -0.013476 0.008743 -0.007427 -0.005657 33O 1f0 0.035760 0.017505 0.017689 -0.026759 0.024474 -0.004728 33O 1f+1 -0.046614 0.019182 -0.023301 0.010172 0.004553 0.017194 33O 1f-1 0.070288 0.019690 0.031329 0.003537 -0.051698 -0.000030 33O 1f+2 0.021397 0.026153 0.027455 -0.017518 -0.000324 0.005027 33O 1f-2 -0.041916 0.004255 -0.020959 0.052405 -0.043089 -0.007820 33O 1f+3 0.020490 -0.018600 0.013032 0.000689 0.043020 0.001381 33O 1f-3 0.037927 -0.012069 0.018504 -0.053387 0.031521 0.031889 34O 1s -0.000591 -0.000575 -0.000607 -0.000414 -0.000022 0.000223 34O 2s -0.002727 -0.004923 -0.002064 -0.001505 0.000480 0.000521 34O 3s 0.046009 0.041874 -0.039558 -0.054610 -0.022229 -0.004249 34O 4s -0.145612 -0.296690 0.204061 0.286288 0.110013 -0.013758 34O 5s -0.019974 -0.243613 -0.386621 -1.265522 -0.122416 -0.011061 34O 1pz -0.001439 -0.027523 -0.035129 -0.028866 -0.013072 -0.003232 34O 1px 0.009618 0.067227 0.016850 0.018231 -0.001889 -0.000549 34O 1py -0.012522 0.008749 0.031843 0.037568 0.013053 0.003720 34O 2pz 0.014431 0.069162 0.072581 0.063819 0.035751 0.009716 34O 2px -0.096334 -0.219416 0.083637 0.136347 0.059273 0.001448 34O 2py 0.051813 0.015086 -0.079178 -0.119999 -0.051072 -0.008532 34O 3pz -0.066141 0.088239 0.158591 0.296612 0.010463 0.001986 34O 3px -0.108017 0.070794 0.145697 -0.040547 0.001726 0.051672 34O 3py -0.007790 -0.214454 -0.333378 -0.428467 -0.031223 -0.035983 34O 1dz2 0.012119 -0.009876 0.001327 0.004535 -0.000029 -0.002205 34O 1dxz 0.000375 0.000485 -0.007495 -0.004281 0.005708 0.002417 34O 1dyz -0.002469 -0.027221 -0.000029 -0.021191 0.001855 -0.003689 34O 1dx2y2 0.010013 -0.015637 -0.008558 -0.025584 0.010712 0.003488 34O 1dxy -0.003078 -0.014816 0.006697 0.007480 0.001228 -0.003799 34O 2dz2 0.032446 0.001958 -0.028418 -0.037881 -0.014819 -0.004558 34O 2dxz 0.010772 0.022076 -0.006897 -0.021298 0.009261 -0.005639 34O 2dyz -0.002832 -0.028469 0.015223 0.020928 0.005988 0.002083 34O 2dx2y2 -0.019003 -0.031167 0.053158 0.086813 0.025678 0.016347 34O 2dxy 0.020235 -0.004140 -0.007495 0.001826 -0.018342 0.006699 34O 1f0 0.011987 0.002351 0.002768 0.048856 0.039091 -0.012469 34O 1f+1 -0.002168 -0.050274 -0.032930 -0.017156 0.033774 -0.005606 34O 1f-1 -0.043187 0.035000 0.023672 0.029304 0.071666 -0.022941 34O 1f+2 0.001372 -0.014792 -0.010903 0.026007 0.021860 0.013016 34O 1f-2 0.001903 -0.074181 -0.029427 -0.046893 -0.019695 0.016008 34O 1f+3 0.002139 0.024187 0.002036 0.014199 -0.033769 0.010125 34O 1f-3 0.016120 0.050799 0.023153 0.019276 -0.013538 0.024606 35O 1s 0.000586 0.000610 -0.000344 0.000196 -0.000831 -0.000480 35O 2s 0.001087 0.002806 -0.000317 0.000313 -0.003448 -0.003031 35O 3s -0.062185 -0.047479 -0.080934 0.070552 0.046217 0.066620 35O 4s 0.096968 0.147876 0.381934 -0.353847 -0.106776 -0.229999 35O 5s 0.188458 0.066439 -0.322436 1.176272 -0.595063 -0.623003 35O 1pz -0.019398 -0.011199 -0.043720 0.036609 -0.004005 0.003714 35O 1px 0.044066 -0.012025 0.020009 -0.014771 0.009446 0.007170 35O 1py -0.004943 -0.003269 -0.028238 0.015622 -0.000902 0.003616 35O 2pz 0.041222 0.041287 0.106954 -0.095472 -0.011712 -0.035851 35O 2px 0.041674 0.106531 0.160100 -0.156791 -0.108435 -0.183079 35O 2py 0.084803 0.034840 0.159901 -0.124581 -0.048246 -0.085004 35O 3pz 0.114557 -0.009582 0.311767 -0.428150 0.089283 0.108147 35O 3px 0.271117 0.066683 0.164519 0.082484 -0.199812 -0.201115 35O 3py 0.120491 0.108558 0.221578 -0.227581 -0.011816 -0.009395 35O 1dz2 0.023725 0.014592 0.010395 -0.024208 -0.004944 -0.009960 35O 1dxz 0.000611 0.001969 -0.008103 0.014508 -0.005606 -0.004798 35O 1dyz 0.029579 -0.004697 -0.003655 -0.014389 -0.009258 -0.010340 35O 1dx2y2 -0.001866 0.003119 0.001587 0.006723 -0.006090 0.001836 35O 1dxy -0.000101 0.003881 -0.012043 0.015125 -0.001945 -0.003965 35O 2dz2 -0.011757 -0.005388 -0.055239 0.063495 0.014218 0.026351 35O 2dxz 0.011898 0.016855 0.010113 0.019102 -0.020755 -0.027772 35O 2dyz 0.040837 0.003253 -0.011646 0.027070 -0.022293 -0.024716 35O 2dx2y2 0.022976 0.034762 0.059565 -0.069695 -0.018011 -0.039470 35O 2dxy 0.063014 0.027531 0.064550 -0.052348 -0.035766 -0.053610 35O 1f0 -0.025548 0.040411 -0.005532 0.016134 0.054293 -0.008828 35O 1f+1 0.033858 0.006115 0.013229 -0.042654 -0.060638 -0.059180 35O 1f-1 0.006762 -0.003503 -0.008282 0.049323 0.032699 0.084512 35O 1f+2 -0.022249 0.013711 -0.005434 0.013507 0.034550 0.030895 35O 1f-2 0.083565 0.022734 0.040082 -0.036744 0.039856 -0.020033 35O 1f+3 -0.012919 0.005993 -0.015024 0.020555 0.023175 0.027370 35O 1f-3 -0.049938 -0.001527 -0.035503 0.013001 0.011940 -0.010254 594 595 596 597 598 599 5.15978 5.17738 5.18359 5.18489 5.18786 5.20162 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000173 0.000817 -0.000040 -0.000741 -0.000691 -0.001493 0Cu 2s -0.000203 0.001225 -0.000082 -0.001032 -0.000795 -0.002150 0Cu 3s -0.002730 0.013293 -0.000678 -0.011925 -0.010842 -0.024140 0Cu 4s 0.004151 -0.024087 0.001920 0.020834 0.017360 0.043452 0Cu 5s -0.011979 0.070720 -0.008176 -0.060038 -0.004502 -0.198532 0Cu 6s 0.049978 -0.017750 0.019560 0.018721 0.002369 0.107347 0Cu 1pz 0.000516 0.003602 0.000160 0.008795 -0.000218 -0.002763 0Cu 1px -0.000399 0.001465 0.000516 0.002417 -0.002119 -0.000796 0Cu 1py -0.000166 -0.000131 -0.000539 0.000811 0.009029 -0.003133 0Cu 2pz -0.002112 -0.014784 -0.000729 -0.036834 0.001129 0.009899 0Cu 2px 0.001741 -0.006238 -0.002245 -0.009880 0.009139 0.003676 0Cu 2py 0.000854 0.000806 0.002002 -0.003731 -0.037824 0.011215 0Cu 3pz 0.004154 0.029943 0.002171 0.080528 -0.004160 -0.008234 0Cu 3px -0.004190 0.014407 0.005694 0.019645 -0.021931 -0.010824 0Cu 3py -0.003011 -0.003732 -0.002453 0.010756 0.082811 -0.009402 0Cu 1dz2 -0.001808 -0.004768 -0.018321 -0.016573 -0.000604 -0.013805 0Cu 1dxz -0.001900 0.008745 -0.006773 0.028943 -0.006868 0.006661 0Cu 1dyz -0.002205 0.001916 0.004359 0.000391 -0.011052 -0.006477 0Cu 1dx2y2 0.001109 0.003333 -0.007640 0.010180 -0.013563 0.000080 0Cu 1dxy 0.000914 -0.006782 0.003153 0.013647 0.037980 0.023104 0Cu 2dz2 0.004302 0.010199 0.043374 0.035563 0.000554 0.033895 0Cu 2dxz 0.004543 -0.019029 0.016199 -0.062863 0.015604 -0.016893 0Cu 2dyz 0.005670 -0.003065 -0.010140 -0.000240 0.022403 0.016550 0Cu 2dx2y2 -0.002514 -0.006203 0.018155 -0.022770 0.029574 -0.000338 0Cu 2dxy -0.001537 0.016122 -0.006810 -0.030526 -0.083323 -0.054427 0Cu 3dz2 -0.005343 -0.013844 -0.067677 -0.054278 0.004170 -0.059808 0Cu 3dxz -0.008733 0.032006 -0.023562 0.092575 -0.023421 0.026066 0Cu 3dyz -0.009266 0.001643 0.016231 -0.000247 -0.023354 -0.036680 0Cu 3dx2y2 0.003431 0.002815 -0.022949 0.036903 -0.042964 0.004621 0Cu 3dxy 0.000536 -0.027918 0.010404 0.045537 0.127126 0.080566 0Cu 4pz -0.008965 -0.108781 -0.019714 -0.319717 0.029836 -0.042317 0Cu 4px 0.012781 -0.052721 -0.026052 -0.074271 0.081517 0.058965 0Cu 4py 0.017090 0.026810 0.001159 -0.056160 -0.335132 -0.033568 0Cu 4dz2 -0.002019 -0.018525 0.009811 -0.055207 -0.005371 0.041642 0Cu 4dxz 0.015927 0.051309 0.012874 0.048658 0.015440 -0.118561 0Cu 4dyz -0.017762 -0.023578 -0.101822 0.018181 -0.054023 0.111790 0Cu 4dx2y2 -0.016096 -0.016127 0.056417 0.035792 -0.029232 0.121351 0Cu 4dxy -0.025250 -0.018327 -0.001130 -0.002190 0.035215 -0.028219 0Cu 1f0 -0.000112 -0.002371 0.002169 -0.000697 0.004397 0.004506 0Cu 1f+1 -0.000277 0.000520 -0.003495 0.000898 0.001769 -0.000898 0Cu 1f-1 -0.000449 -0.000212 -0.000147 0.007202 0.002901 0.018254 0Cu 1f+2 -0.001389 -0.001152 -0.002768 -0.003613 0.005289 -0.002098 0Cu 1f-2 -0.001451 -0.000685 0.003259 0.001656 0.005923 0.005669 0Cu 1f+3 0.000570 0.002172 -0.000793 0.002148 -0.001024 0.002621 0Cu 1f-3 -0.001319 0.000205 0.000107 -0.001265 0.000031 -0.002189 1Cu 1s -0.000125 0.000737 -0.000055 -0.000695 -0.000353 -0.001737 1Cu 2s -0.000231 0.001097 -0.000076 -0.000978 -0.000314 -0.002597 1Cu 3s -0.002102 0.011985 -0.000898 -0.011197 -0.005383 -0.028245 1Cu 4s 0.004500 -0.021532 0.001074 0.019737 0.007556 0.051706 1Cu 5s -0.014379 0.063994 -0.002396 -0.058129 0.016060 -0.223193 1Cu 6s -0.040872 -0.030289 -0.017749 0.024619 -0.016295 0.122145 1Cu 1pz 0.001025 -0.003876 -0.002016 -0.010276 0.000209 0.003142 1Cu 1px -0.000077 -0.001657 -0.000268 -0.002919 0.002393 0.000845 1Cu 1py -0.000157 0.000119 0.000030 -0.000857 -0.010756 0.003690 1Cu 2pz -0.004171 0.015965 0.008385 0.043148 -0.001234 -0.010833 1Cu 2px 0.000339 0.007052 0.001021 0.012015 -0.010301 -0.003941 1Cu 2py 0.000867 -0.000722 -0.000361 0.004100 0.045261 -0.012684 1Cu 3pz 0.008103 -0.032770 -0.017754 -0.095083 0.005562 0.005028 1Cu 3px -0.000726 -0.016206 -0.001327 -0.024567 0.024519 0.011905 1Cu 3py -0.003421 0.003342 0.002592 -0.012934 -0.100523 0.005712 1Cu 1dz2 0.001959 -0.003806 0.016794 -0.022448 0.001278 -0.016372 1Cu 1dxz 0.000599 0.009811 0.014935 0.028334 -0.006903 0.012384 1Cu 1dyz 0.001679 0.002324 -0.003952 0.001412 -0.012260 -0.008448 1Cu 1dx2y2 -0.001368 0.003959 0.012468 0.008036 -0.013484 -0.001171 1Cu 1dxy 0.001515 -0.006590 -0.003789 0.015792 0.041381 0.030759 1Cu 2dz2 -0.004578 0.007854 -0.040534 0.049282 -0.004454 0.040531 1Cu 2dxz -0.001603 -0.021414 -0.034127 -0.061120 0.015613 -0.030182 1Cu 2dyz -0.004905 -0.004110 0.009693 -0.002538 0.024341 0.021865 1Cu 2dx2y2 0.002753 -0.007851 -0.029190 -0.017590 0.029315 0.001972 1Cu 2dxy -0.004116 0.015561 0.008147 -0.035387 -0.091190 -0.072732 1Cu 3dz2 0.005379 -0.010143 0.063047 -0.072765 0.013139 -0.072741 1Cu 3dxz 0.003026 0.034289 0.049276 0.086479 -0.022670 0.046321 1Cu 3dyz 0.009349 0.003267 -0.016262 0.003400 -0.023817 -0.046126 1Cu 3dx2y2 -0.001621 0.006060 0.040401 0.028923 -0.042273 0.004164 1Cu 3dxy 0.008735 -0.026402 -0.012204 0.052276 0.134944 0.111059 1Cu 4pz -0.022547 0.118151 0.057682 0.367737 -0.039472 0.082896 1Cu 4px 0.000345 0.057351 0.001135 0.090722 -0.089387 -0.065349 1Cu 4py 0.020936 -0.024232 -0.017544 0.069550 0.396312 0.084818 1Cu 4dz2 0.002955 -0.024453 -0.028601 -0.065167 0.003656 0.034519 1Cu 4dxz -0.028034 0.046192 -0.001114 0.066511 0.025242 -0.131294 1Cu 4dyz 0.021705 -0.017255 0.104996 -0.023615 -0.035057 0.118961 1Cu 4dx2y2 0.024478 -0.008777 -0.050329 0.049564 -0.059448 0.136978 1Cu 4dxy 0.028634 -0.012708 -0.002536 -0.009367 0.049810 -0.022272 1Cu 1f0 -0.000718 0.002380 0.002881 -0.001102 -0.006237 -0.008489 1Cu 1f+1 -0.000071 -0.001458 -0.003852 -0.003421 -0.001324 -0.002447 1Cu 1f-1 -0.000539 -0.000205 -0.001322 -0.010544 -0.004990 -0.028462 1Cu 1f+2 -0.001581 0.001840 -0.000948 0.008347 -0.007074 0.006988 1Cu 1f-2 -0.001654 0.000933 0.004306 -0.003144 -0.010239 -0.011162 1Cu 1f+3 0.001123 -0.002551 -0.001406 -0.003010 0.005424 -0.000241 1Cu 1f-3 -0.001150 -0.000369 0.000506 0.000037 -0.004020 -0.002735 2C 1s 0.000200 -0.000617 0.000019 0.000536 -0.000179 0.000827 2C 2s 0.000275 -0.000652 -0.000157 0.000178 -0.000257 0.000644 2C 3s -0.002598 -0.031715 0.021834 0.061448 0.008327 0.041596 2C 4s -0.007417 0.157332 -0.082702 -0.318163 -0.024782 -0.279299 2C 5s 0.044122 0.042950 -0.032446 0.028128 0.085929 -0.049747 2C 1pz -0.003727 -0.007221 0.007496 0.009389 0.005873 -0.006745 2C 1px 0.003939 -0.005129 -0.003429 -0.002104 -0.011568 0.021310 2C 1py 0.001110 0.000233 -0.000542 0.003791 -0.001731 0.006413 2C 2pz 0.057938 0.026103 -0.080454 -0.155980 -0.115117 -0.082342 2C 2px -0.110782 0.018675 0.089865 0.037053 0.208614 -0.235646 2C 2py -0.062757 0.028789 0.037006 -0.097423 0.076711 -0.170449 2C 3pz 0.003808 0.009916 -0.000057 -0.020739 0.018965 -0.013539 2C 3px 0.020357 0.015967 -0.037905 0.009381 -0.002287 -0.079603 2C 3py 0.012319 0.027673 -0.021761 -0.005056 0.009300 -0.031357 2C 1dz2 -0.008141 0.017053 0.003145 -0.006323 0.016994 -0.021448 2C 1dxz 0.003372 0.006442 -0.005586 -0.015073 -0.012552 0.018170 2C 1dyz 0.002085 -0.014085 0.001298 0.001102 -0.003658 -0.018260 2C 1dx2y2 -0.001302 0.009543 0.000206 0.001451 0.004414 0.003062 2C 1dxy 0.005829 -0.008387 -0.006161 -0.011993 -0.017337 0.017331 2C 2dz2 -0.005551 0.029399 -0.015433 -0.062302 -0.015996 0.037387 2C 2dxz -0.015267 0.058764 0.011260 -0.003284 0.061808 -0.154917 2C 2dyz -0.020623 -0.026014 0.012884 -0.034890 0.018416 -0.060882 2C 2dx2y2 -0.036446 -0.007474 0.029192 0.018348 0.061992 -0.007493 2C 2dxy 0.099674 0.016997 -0.073510 0.025231 -0.115605 -0.055128 2C 1f0 -0.024625 0.037061 0.002113 -0.012213 0.031872 0.020666 2C 1f+1 0.017926 0.017836 -0.012352 -0.012696 -0.017445 -0.022180 2C 1f-1 0.002896 0.015909 -0.000864 -0.021275 0.001088 -0.007535 2C 1f+2 0.001785 0.032104 -0.001355 -0.007335 0.007384 0.000536 2C 1f-2 -0.001199 0.023877 -0.018248 -0.016131 -0.006088 -0.035830 2C 1f+3 -0.007950 -0.008969 -0.003726 0.010005 0.002116 -0.017996 2C 1f-3 0.001791 -0.011079 -0.004168 0.004239 -0.007186 0.005597 3C 1s 0.000067 -0.000878 0.000489 -0.000058 -0.000137 -0.000497 3C 2s 0.000194 -0.000794 0.000408 -0.000246 -0.000286 -0.000520 3C 3s -0.005439 -0.055897 0.036518 0.016288 0.002177 -0.023791 3C 4s 0.032427 0.293088 -0.209749 -0.064786 -0.002997 0.152469 3C 5s -0.012429 0.025638 0.040761 -0.044090 -0.043536 0.095734 3C 1pz -0.005222 0.000488 -0.001564 0.008376 0.000362 0.004386 3C 1px 0.004567 -0.004725 0.005955 -0.010749 0.004114 -0.009223 3C 1py -0.000171 0.009357 -0.003604 -0.005569 0.002044 0.001950 3C 2pz 0.106145 0.063248 -0.004236 -0.147218 0.009463 -0.001963 3C 2px -0.118154 0.085528 -0.131656 0.214497 -0.070483 0.143793 3C 2py -0.022273 -0.083021 0.107828 0.036290 -0.024586 -0.056205 3C 3pz -0.015941 0.017555 -0.012158 -0.003155 -0.003818 0.016555 3C 3px 0.018451 0.013328 0.028257 -0.010931 -0.014439 0.000066 3C 3py 0.000332 -0.020479 0.005322 0.016155 0.011842 -0.014411 3C 1dz2 -0.002796 -0.013238 -0.000672 0.013290 -0.009904 -0.001634 3C 1dxz 0.004851 -0.006636 0.000078 -0.008781 0.009176 -0.004351 3C 1dyz 0.002108 0.011082 0.008446 -0.014571 0.006893 -0.003460 3C 1dx2y2 0.003488 -0.020967 0.007108 -0.005687 0.006111 -0.013979 3C 1dxy -0.007421 0.001317 0.000377 0.014536 -0.007678 0.003573 3C 2dz2 -0.055526 -0.021072 -0.023851 0.070662 -0.003642 0.000905 3C 2dxz 0.093801 0.012407 0.045450 -0.107631 -0.014842 -0.012601 3C 2dyz 0.007443 0.023132 0.035345 -0.002912 -0.012298 0.014396 3C 2dx2y2 0.014401 -0.068880 0.033240 0.013426 -0.016250 -0.021288 3C 2dxy 0.021909 -0.033317 0.047343 -0.070443 0.024104 -0.060889 3C 1f0 0.008828 -0.017938 0.001997 -0.001833 0.003685 -0.010331 3C 1f+1 -0.011008 -0.012018 -0.000182 0.012478 -0.008433 -0.005071 3C 1f-1 -0.007929 0.051706 0.002828 -0.015033 0.008455 0.023896 3C 1f+2 0.002902 -0.025354 0.017200 -0.001573 0.003022 -0.001705 3C 1f-2 0.002047 0.017219 -0.000963 -0.004028 -0.000035 -0.000496 3C 1f+3 0.021213 0.018830 -0.004917 -0.023176 0.010486 0.008072 3C 1f-3 0.014102 -0.015591 0.008286 -0.008007 0.003741 0.000145 4C 1s 0.000175 0.000320 -0.000250 -0.000304 -0.000387 -0.000795 4C 2s 0.000354 0.000653 -0.000361 -0.000070 -0.000710 -0.001006 4C 3s 0.015627 -0.007087 -0.031865 -0.059338 -0.021371 -0.003710 4C 4s -0.086026 0.028518 0.166344 0.283802 0.119594 0.021134 4C 5s -0.025960 -0.004570 0.042836 0.020560 0.034085 -0.164296 4C 1pz 0.003509 0.007853 -0.004318 0.010315 0.001029 0.026624 4C 1px -0.004504 0.001281 0.000275 -0.013716 0.001056 -0.014931 4C 1py 0.002028 -0.018307 0.002256 0.007026 -0.002398 0.005669 4C 2pz -0.043043 -0.012676 -0.011354 -0.302931 -0.086177 -0.137142 4C 2px 0.034025 0.191945 0.069659 0.508382 0.281895 -0.340481 4C 2py -0.019494 0.128765 0.008566 0.004374 0.073417 -0.202129 4C 3pz 0.034410 0.053697 -0.044835 -0.020151 0.099883 -0.234371 4C 3px -0.020004 -0.026575 0.053623 -0.054368 -0.002758 0.085329 4C 3py 0.008777 0.029717 -0.001614 -0.035175 0.057023 -0.105241 4C 1dz2 -0.002330 0.022155 0.003262 -0.009875 0.004165 0.010685 4C 1dxz -0.000653 0.010338 -0.008556 0.000041 -0.003072 0.002536 4C 1dyz -0.004378 -0.021926 0.000192 0.009079 -0.002660 0.005359 4C 1dx2y2 -0.013355 0.018476 -0.006335 -0.002454 0.010639 -0.004086 4C 1dxy 0.015007 0.005853 0.010409 0.007511 -0.005772 0.006707 4C 2dz2 -0.009483 -0.055682 -0.021462 -0.119871 -0.074944 0.224290 4C 2dxz 0.040342 0.108345 0.007047 0.268994 0.136866 -0.236651 4C 2dyz 0.019576 -0.021806 0.008260 0.072375 -0.016483 0.069008 4C 2dx2y2 0.012830 0.053310 0.001099 0.005361 0.005912 -0.059225 4C 2dxy -0.045979 0.074129 0.054512 0.188891 0.185826 -0.231653 4C 1f0 0.005047 -0.038047 -0.021283 -0.001437 -0.034954 -0.028565 4C 1f+1 0.009626 -0.004216 0.010276 0.008982 0.007890 0.020712 4C 1f-1 0.002659 -0.010383 0.007232 -0.039746 -0.008909 -0.011773 4C 1f+2 -0.000532 -0.050675 0.022016 0.002800 -0.009197 0.038634 4C 1f-2 -0.003038 -0.008551 0.000431 0.051554 0.016414 -0.015482 4C 1f+3 -0.013332 0.009151 -0.021852 -0.010869 -0.010719 0.032173 4C 1f-3 0.001567 -0.015414 -0.015349 -0.035996 -0.029525 0.036831 5C 1s -0.000281 0.000251 -0.000317 0.000016 0.000091 -0.000515 5C 2s -0.000686 0.000225 -0.000198 0.000138 0.000164 -0.001259 5C 3s 0.005612 0.037879 -0.047034 -0.003091 0.001259 0.048011 5C 4s 0.001691 -0.190838 0.224987 0.000711 -0.005854 -0.204867 5C 5s 0.010423 -0.053390 -0.005864 0.018512 -0.068192 0.098758 5C 1pz 0.003945 -0.019438 0.008351 0.001635 -0.009447 -0.011732 5C 1px -0.003941 -0.005963 0.000431 0.003859 0.016392 0.006676 5C 1py 0.002745 -0.004089 -0.006526 0.001422 0.002637 0.000698 5C 2pz 0.024678 0.052847 -0.058994 -0.132215 0.192727 0.006404 5C 2px -0.032051 0.237385 -0.054468 0.305673 -0.556522 0.149795 5C 2py -0.049904 -0.051191 0.089117 0.102552 -0.112806 -0.011881 5C 3pz 0.019615 0.040730 0.007798 -0.017967 -0.061587 0.096603 5C 3px -0.043655 0.007074 -0.038904 -0.029707 0.003823 0.034792 5C 3py -0.011032 -0.049749 -0.007560 0.027572 0.095047 -0.130149 5C 1dz2 -0.008245 -0.023585 0.004473 0.011929 -0.001662 -0.012515 5C 1dxz 0.014565 -0.011312 -0.009984 -0.000780 -0.007579 0.003739 5C 1dyz -0.001509 0.023112 -0.003616 -0.005358 -0.001913 0.008523 5C 1dx2y2 0.004553 -0.015564 0.004699 0.003997 -0.005145 -0.008101 5C 1dxy 0.006730 -0.004579 -0.010331 -0.000722 0.002041 0.002886 5C 2dz2 0.046302 -0.056429 0.002309 -0.096157 0.081544 -0.030362 5C 2dxz -0.058733 0.018209 -0.009985 0.140682 -0.118851 0.015766 5C 2dyz -0.007835 0.094421 -0.056419 0.079351 -0.107342 0.085182 5C 2dx2y2 0.000703 0.070585 -0.031456 0.109725 -0.171083 0.080583 5C 2dxy -0.004234 -0.055047 -0.027205 -0.144116 0.258858 -0.089751 5C 1f0 0.004099 -0.003975 -0.012750 0.025240 -0.017563 0.010636 5C 1f+1 -0.005948 -0.004267 0.012985 -0.026652 0.025449 -0.013427 5C 1f-1 0.005066 -0.051414 0.019425 0.016269 -0.037707 -0.026984 5C 1f+2 -0.008422 0.013852 0.019031 -0.008351 -0.013655 -0.015890 5C 1f-2 0.009477 -0.043938 0.000233 -0.017811 0.049009 -0.018366 5C 1f+3 0.004131 -0.001737 -0.028424 0.008103 -0.002240 -0.005577 5C 1f-3 -0.001654 0.009331 0.002369 0.013852 -0.026601 -0.002226 6C 1s 0.000168 0.000385 0.000356 0.000067 -0.000198 -0.000492 6C 2s 0.000557 0.000419 0.000273 0.000090 0.000264 -0.000894 6C 3s -0.016633 0.048148 0.048714 0.015688 -0.072339 0.023375 6C 4s 0.054944 -0.245621 -0.235878 -0.084652 0.337328 -0.098299 6C 5s 0.004421 -0.056052 0.021693 0.006694 -0.046501 0.087083 6C 1pz -0.002898 0.020251 0.004450 -0.005967 0.002035 0.000445 6C 1px -0.005545 0.004440 0.001056 -0.003469 -0.018243 -0.012640 6C 1py 0.001826 0.002693 -0.007890 -0.003185 0.006407 0.004182 6C 2pz 0.055685 -0.055631 -0.009155 0.129127 -0.088169 0.061429 6C 2px 0.016421 -0.240403 -0.150207 -0.271603 0.559072 -0.056901 6C 2py -0.077460 0.059051 0.061830 -0.078372 -0.038550 -0.079757 6C 3pz 0.033964 -0.037079 0.019632 0.003031 0.078100 -0.080650 6C 3px -0.035963 -0.021491 -0.023848 0.040561 0.001736 -0.035331 6C 3py -0.032208 0.047940 -0.020744 -0.013611 -0.122603 0.132689 6C 1dz2 0.015458 -0.019223 0.002127 0.017154 -0.004447 -0.002357 6C 1dxz -0.010782 -0.013900 0.011401 -0.000791 -0.007438 0.007751 6C 1dyz -0.005754 0.022837 0.000451 -0.006785 -0.006506 0.000587 6C 1dx2y2 0.000418 -0.016296 -0.001503 0.005822 -0.001419 -0.001753 6C 1dxy -0.005665 -0.005290 0.010455 -0.001643 0.001749 0.006259 6C 2dz2 -0.032051 -0.059896 -0.017903 -0.060519 0.054246 -0.023070 6C 2dxz 0.062133 0.036542 0.052578 0.137329 -0.090434 0.036193 6C 2dyz -0.016844 0.103523 0.076631 0.075103 -0.174780 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-0.000112 -0.001390 -0.001784 0.004042 0.001339 0.015779 32O 1dyz -0.000517 -0.000111 -0.000299 0.000439 -0.003207 -0.000567 32O 1dx2y2 0.001384 0.001992 0.002020 -0.002110 -0.003331 -0.006775 32O 1dxy 0.000928 -0.000520 0.000665 0.002934 0.003120 0.015513 32O 2dz2 0.000398 0.000049 -0.000942 0.002659 -0.000576 0.007220 32O 2dxz -0.000266 -0.002411 -0.004290 0.000051 0.004235 0.003413 32O 2dyz 0.000319 0.000638 0.001572 0.004447 -0.004364 0.008233 32O 2dx2y2 0.000931 0.002274 0.001298 -0.004547 -0.002848 -0.011334 32O 2dxy 0.000935 0.001917 0.003370 0.000770 -0.001312 0.004176 32O 1f0 0.004097 0.014483 0.007533 -0.015403 -0.020168 -0.048197 32O 1f+1 -0.003774 -0.007013 -0.011363 0.020044 0.009588 0.026664 32O 1f-1 -0.004285 -0.016519 -0.009130 0.024701 0.030209 0.077100 32O 1f+2 -0.002510 -0.014167 -0.006358 0.020425 0.029299 0.079525 32O 1f-2 0.002945 0.003553 0.006206 0.000613 0.005223 0.020967 32O 1f+3 0.002463 -0.006867 -0.004055 0.020547 0.024496 0.090716 32O 1f-3 0.011008 0.025909 0.025150 -0.034719 -0.025775 -0.062676 33O 1s 0.000032 0.000442 0.000187 0.001483 0.000891 -0.001001 33O 2s -0.000258 0.001900 0.000980 0.006118 0.003436 -0.004665 33O 3s 0.011711 -0.031155 -0.019150 -0.089992 -0.047759 0.081776 33O 4s -0.060809 0.127895 0.075358 0.322038 0.175817 -0.400602 33O 5s -0.006451 0.030352 0.048613 0.407709 0.153284 0.207479 33O 1pz -0.000637 -0.003447 0.002939 -0.006561 -0.002232 -0.000918 33O 1px -0.002527 0.002438 0.002594 0.031505 0.016998 -0.005421 33O 1py 0.005754 0.009364 -0.000061 0.010815 0.004781 0.001286 33O 2pz -0.017598 0.033625 0.020751 0.112077 0.048844 -0.081383 33O 2px 0.034890 -0.056919 -0.034459 -0.213915 -0.112441 0.133807 33O 2py -0.027647 -0.017368 0.000848 -0.026261 -0.016350 -0.001780 33O 3pz -0.000970 -0.013684 -0.019678 -0.026746 -0.001023 -0.064605 33O 3px 0.018629 -0.023451 -0.011617 -0.146551 -0.051994 -0.007951 33O 3py -0.004345 0.004048 0.000891 -0.065369 -0.034815 -0.014127 33O 1dz2 0.004297 0.000182 -0.025073 -0.007453 0.017035 0.005738 33O 1dxz 0.000014 -0.005265 -0.006371 0.013853 0.012334 0.010913 33O 1dyz -0.000325 -0.007783 0.013585 0.007641 -0.010640 0.025464 33O 1dx2y2 0.007094 -0.012982 -0.019746 -0.005315 0.011504 0.005396 33O 1dxy -0.004224 0.010510 -0.001818 0.002877 0.002840 0.015224 33O 2dz2 0.005538 -0.010330 -0.000282 -0.010668 -0.002200 -0.000290 33O 2dxz 0.008410 -0.010977 -0.012304 -0.039861 -0.016931 0.040362 33O 2dyz -0.006516 0.006317 0.003159 0.001316 -0.004883 0.011034 33O 2dx2y2 -0.011676 0.012439 0.004208 0.040680 0.020827 -0.024472 33O 2dxy 0.012997 -0.004072 -0.000978 0.011603 0.012424 0.004193 33O 1f0 -0.030333 -0.134404 -0.026517 0.026895 -0.040353 0.065563 33O 1f+1 -0.066074 -0.146344 0.087597 0.044954 -0.127719 0.053943 33O 1f-1 -0.067519 -0.026635 0.097345 0.120443 -0.043832 -0.176085 33O 1f+2 -0.158652 -0.187732 0.181280 0.084203 -0.243755 0.035255 33O 1f-2 -0.062122 0.032797 0.049747 0.100217 0.001907 -0.226458 33O 1f+3 0.199747 0.094568 -0.275998 -0.111462 0.280205 0.030545 33O 1f-3 -0.016111 0.030937 0.019424 -0.103621 -0.080772 0.244779 34O 1s -0.000055 -0.000614 -0.000079 -0.000694 0.001444 -0.000487 34O 2s -0.000096 -0.002308 -0.000355 -0.002878 0.005643 -0.001878 34O 3s 0.000072 0.027733 0.004986 0.043283 -0.075301 0.026518 34O 4s -0.002105 -0.089146 -0.031189 -0.172659 0.255949 -0.118971 34O 5s 0.034222 -0.177394 -0.078759 -0.147801 0.409598 0.115052 34O 1pz -0.005725 -0.000848 -0.001751 -0.003784 0.018013 -0.004733 34O 1px -0.000928 0.012726 0.003762 0.013451 -0.024520 -0.002639 34O 1py -0.005865 0.008954 -0.000676 0.003806 -0.011132 -0.006762 34O 2pz 0.022514 0.016623 0.004356 0.022102 -0.059438 0.014670 34O 2px 0.007744 -0.073503 -0.026693 -0.113615 0.189225 -0.022948 34O 2py 0.014106 -0.011361 0.000347 -0.004698 0.016237 0.015566 34O 3pz -0.014394 0.056707 0.029476 0.038846 -0.087393 -0.057388 34O 3px -0.014995 -0.025250 -0.041455 -0.038233 0.095077 -0.051424 34O 3py 0.028082 -0.028367 -0.005427 -0.035466 0.128533 -0.010121 34O 1dz2 0.006845 0.011225 0.027431 0.015851 0.016536 0.014088 34O 1dxz 0.004118 -0.007679 0.016242 0.014840 0.002991 -0.004369 34O 1dyz -0.005114 -0.000122 -0.016101 -0.012712 -0.013182 -0.017000 34O 1dx2y2 0.003176 0.004929 0.019829 0.016689 -0.004245 -0.001108 34O 1dxy 0.001407 -0.007031 0.004377 0.004191 0.005699 -0.004153 34O 2dz2 -0.004978 0.007613 0.004690 0.013597 -0.018224 0.004761 34O 2dxz 0.009527 0.020106 0.001530 0.012568 -0.016158 -0.005297 34O 2dyz -0.001545 -0.001592 -0.000686 0.000707 -0.010468 -0.003173 34O 2dx2y2 0.001377 -0.006445 -0.001656 -0.020198 0.034744 -0.010775 34O 2dxy 0.004479 0.005879 -0.000623 0.001535 0.009550 -0.000876 34O 1f0 -0.086340 0.094022 -0.083430 -0.020360 -0.154762 0.074447 34O 1f+1 0.120498 0.059913 0.187558 0.152723 0.074410 0.073237 34O 1f-1 0.345722 -0.138946 0.328021 0.452875 0.105521 0.148221 34O 1f+2 -0.072592 -0.002261 -0.056802 -0.011181 -0.106861 0.038672 34O 1f-2 0.026254 -0.046565 -0.017459 -0.009795 0.034393 -0.041559 34O 1f+3 -0.078926 -0.012451 -0.131292 -0.117312 -0.035967 -0.041827 34O 1f-3 -0.055455 0.085759 -0.031560 -0.094159 0.009196 -0.024478 35O 1s -0.000159 -0.000437 -0.000185 -0.001269 -0.000612 0.001395 35O 2s -0.000381 -0.001924 -0.000621 -0.005319 -0.002613 0.005668 35O 3s 0.002238 0.030103 0.003790 0.080727 0.041903 -0.085130 35O 4s 0.002670 -0.120494 0.000657 -0.299640 -0.165775 0.346450 35O 5s 0.016006 -0.146716 0.010353 -0.347667 -0.255781 0.121527 35O 1pz 0.001073 -0.004655 -0.002400 -0.008506 -0.009605 0.007564 35O 1px 0.000403 0.007721 0.000512 0.030110 0.014661 -0.004036 35O 1py -0.007754 0.003253 -0.000487 -0.001040 0.003822 0.001968 35O 2pz -0.004196 0.005652 0.006244 0.023426 0.023459 -0.022195 35O 2px 0.001013 -0.079502 0.005144 -0.218253 -0.125814 0.144480 35O 2py 0.030047 -0.025310 0.007712 -0.058024 -0.039118 0.046020 35O 3pz -0.021437 0.035801 0.036475 0.113518 0.070484 -0.018909 35O 3px 0.007708 -0.066640 0.040376 -0.116759 -0.072075 0.145894 35O 3py -0.003296 0.010971 0.016862 0.000807 0.031533 0.018187 35O 1dz2 -0.008456 0.004024 0.029725 -0.002761 -0.027782 -0.023163 35O 1dxz -0.006309 0.009417 0.015093 0.008596 -0.011295 0.010796 35O 1dyz 0.000514 0.003110 -0.012180 -0.008022 0.008349 -0.014307 35O 1dx2y2 -0.006911 0.012783 0.022723 0.008594 -0.014072 -0.005216 35O 1dxy -0.000062 -0.007803 0.001648 0.012506 0.001949 -0.004838 35O 2dz2 0.001913 0.006723 -0.002511 0.026259 0.011834 -0.025296 35O 2dxz -0.002746 -0.002994 -0.001453 0.020826 0.006323 0.006554 35O 2dyz -0.002868 -0.002061 -0.004046 0.001458 0.001450 -0.000489 35O 2dx2y2 -0.005935 -0.021153 0.004551 -0.036338 -0.030786 0.029878 35O 2dxy 0.011244 -0.006550 0.002930 -0.030386 -0.009325 0.029140 35O 1f0 0.315445 -0.311459 -0.272318 0.000282 0.293108 0.006631 35O 1f+1 -0.089518 0.050021 0.160642 0.083994 -0.081039 -0.213543 35O 1f-1 0.011331 -0.075840 -0.005483 -0.104885 -0.107466 0.371071 35O 1f+2 0.146057 -0.161087 -0.092376 -0.026125 0.090323 0.093689 35O 1f-2 0.216692 -0.144515 -0.232602 -0.028109 0.237463 -0.010887 35O 1f+3 0.017950 -0.080804 -0.044224 -0.034265 -0.015829 0.135263 35O 1f-3 0.064199 0.015730 -0.109291 -0.031784 0.103865 -0.008637 600 601 602 603 604 605 5.20413 5.21048 5.21183 5.22242 5.22937 5.23140 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.001034 -0.000128 -0.001609 -0.004889 0.002295 0.002437 0Cu 2s -0.001311 -0.000189 -0.002428 -0.007426 0.003440 0.003462 0Cu 3s -0.016424 -0.002083 -0.026237 -0.079771 0.037367 0.039383 0Cu 4s 0.027766 0.003806 0.047600 0.145319 -0.067690 -0.068110 0Cu 5s -0.089341 0.007286 -0.101637 -0.345565 0.152521 0.126215 0Cu 6s 0.062216 0.018800 0.059109 0.168081 -0.081161 0.013301 0Cu 1pz 0.002222 -0.005808 0.005219 -0.005214 -0.008875 -0.001531 0Cu 1px 0.000958 -0.000993 0.001776 -0.003764 -0.001852 0.003981 0Cu 1py -0.003465 -0.004085 -0.005115 -0.002507 0.001758 -0.011104 0Cu 2pz -0.007498 0.025433 -0.023560 0.019552 0.034000 0.006628 0Cu 2px -0.002804 0.004168 -0.007691 0.017337 0.005554 -0.017008 0Cu 2py 0.013092 0.019129 0.022546 0.008827 -0.006623 0.043217 0Cu 3pz 0.002059 -0.062901 0.063743 -0.023835 -0.048877 -0.016326 0Cu 3px -0.003651 -0.009152 0.017795 -0.050985 0.005851 0.040205 0Cu 3py -0.017237 -0.056391 -0.056942 -0.005964 0.008451 -0.067630 0Cu 1dz2 0.009234 0.011881 -0.008127 0.003102 -0.015608 -0.010083 0Cu 1dxz -0.021911 -0.014533 0.020507 0.017257 0.014883 -0.009106 0Cu 1dyz -0.007094 0.003115 0.007531 0.000170 0.001006 -0.014781 0Cu 1dx2y2 -0.004849 0.001743 0.005202 -0.014725 0.010884 0.006793 0Cu 1dxy 0.009004 -0.025807 -0.020910 -0.001281 0.002724 0.027080 0Cu 2dz2 -0.022753 -0.025272 0.020649 -0.000821 0.038317 0.023529 0Cu 2dxz 0.051547 0.031919 -0.045132 -0.039138 -0.039942 0.019572 0Cu 2dyz 0.016940 -0.005300 -0.012466 0.004679 -0.001073 0.037803 0Cu 2dx2y2 0.013308 -0.003714 -0.011730 0.029956 -0.024908 -0.013083 0Cu 2dxy -0.022535 0.058828 0.047309 -0.000455 -0.002808 -0.064667 0Cu 3dz2 0.040200 0.029106 -0.030326 -0.022678 -0.069775 -0.037627 0Cu 3dxz -0.081495 -0.037024 0.053625 0.060037 0.090173 -0.026281 0Cu 3dyz -0.019887 0.003750 0.007659 -0.015368 0.001692 -0.069679 0Cu 3dx2y2 -0.023828 0.003812 0.014773 -0.025223 0.039666 0.011343 0Cu 3dxy 0.038305 -0.078556 -0.059493 0.024923 -0.011404 0.118602 0Cu 4pz 0.068232 0.234453 -0.261479 -0.042061 -0.003156 0.065920 0Cu 4px 0.061671 0.027208 -0.057280 0.235588 -0.125084 -0.142578 0Cu 4py 0.006232 0.250813 0.212878 -0.089265 0.025270 0.070996 0Cu 4dz2 -0.092334 0.028467 -0.077582 -0.002534 0.057027 -0.048550 0Cu 4dxz 0.042560 -0.058475 0.011782 -0.130248 -0.012872 -0.043439 0Cu 4dyz -0.098103 0.018032 -0.088075 0.010369 0.051294 -0.034611 0Cu 4dx2y2 0.077075 0.023102 0.090379 0.161621 -0.089693 0.051139 0Cu 4dxy -0.095358 -0.024925 -0.066121 -0.029361 0.060256 -0.034917 0Cu 1f0 0.010137 -0.010782 -0.002786 -0.000318 -0.002980 0.012901 0Cu 1f+1 0.004371 -0.013456 0.016237 0.004483 0.003236 -0.005077 0Cu 1f-1 -0.004252 -0.019894 0.004341 0.017718 0.010158 0.006715 0Cu 1f+2 0.015657 0.015776 -0.017538 0.002657 -0.023516 -0.002548 0Cu 1f-2 0.008196 -0.013307 -0.014677 0.013274 -0.010234 0.004956 0Cu 1f+3 -0.005390 0.007491 0.021137 0.000951 0.008803 -0.012105 0Cu 1f-3 0.000472 -0.017647 -0.009993 0.009533 -0.002693 -0.004822 1Cu 1s -0.000565 0.000623 0.001882 0.004697 -0.002247 -0.002788 1Cu 2s -0.000672 0.000899 0.002816 0.007583 -0.003797 -0.004391 1Cu 3s -0.008888 0.010088 0.030633 0.077399 -0.037319 -0.045781 1Cu 4s 0.014870 -0.018095 -0.055438 -0.145126 0.071627 0.083630 1Cu 5s -0.064244 0.045203 0.128733 0.388962 -0.215070 -0.237683 1Cu 6s 0.058308 -0.044798 -0.074538 -0.158754 0.082882 0.016641 1Cu 1pz -0.002329 -0.005097 0.004702 -0.004141 -0.008059 -0.001743 1Cu 1px -0.001372 -0.001069 0.001277 -0.003770 -0.001256 0.004163 1Cu 1py 0.003744 -0.003465 -0.004415 -0.002065 0.001404 -0.009821 1Cu 2pz 0.007080 0.021927 -0.020826 0.015499 0.031226 0.007533 1Cu 2px 0.004284 0.004598 -0.005215 0.017471 0.003217 -0.018120 1Cu 2py -0.013791 0.015931 0.019234 0.007354 -0.005289 0.038367 1Cu 3pz 0.005862 -0.051269 0.053555 -0.018462 -0.047599 -0.018419 1Cu 3px 0.002362 -0.011005 0.009496 -0.052010 0.009672 0.045249 1Cu 3py 0.014993 -0.044966 -0.046842 -0.005462 0.006601 -0.061098 1Cu 1dz2 0.012132 -0.005041 0.003743 -0.008277 0.015443 0.011696 1Cu 1dxz -0.029568 0.007582 -0.010390 -0.019528 -0.007215 0.010684 1Cu 1dyz -0.010270 -0.000438 -0.003262 -0.000164 0.000546 0.014022 1Cu 1dx2y2 -0.005940 -0.001849 -0.000107 0.020011 -0.015433 -0.011665 1Cu 1dxy 0.014695 0.013548 0.012774 0.006003 -0.004286 -0.025635 1Cu 2dz2 -0.030312 0.009330 -0.010657 0.011757 -0.036458 -0.026014 1Cu 2dxz 0.069700 -0.016210 0.021890 0.042322 0.023333 -0.021564 1Cu 2dyz 0.023512 -0.001334 0.002797 -0.005861 -0.002349 -0.035548 1Cu 2dx2y2 0.016027 0.004200 0.000184 -0.040003 0.032785 0.022162 1Cu 2dxy -0.036189 -0.031145 -0.028837 -0.010218 0.005654 0.059785 1Cu 3dz2 0.053268 -0.002647 0.014802 0.011812 0.060347 0.034918 1Cu 3dxz -0.110346 0.013784 -0.016972 -0.056757 -0.070779 0.020683 1Cu 3dyz -0.029174 0.009571 0.005790 0.021593 0.000993 0.063604 1Cu 3dx2y2 -0.028657 -0.006337 0.001756 0.030477 -0.040250 -0.013273 1Cu 3dxy 0.060546 0.037556 0.030786 -0.011066 0.010802 -0.105182 1Cu 4pz -0.133970 0.168277 -0.199080 -0.046459 0.017291 0.075721 1Cu 4px -0.068927 0.036961 -0.013017 0.248248 -0.139842 -0.180207 1Cu 4py 0.020860 0.183963 0.157596 -0.078020 0.026545 0.065767 1Cu 4dz2 -0.086306 -0.033311 0.091412 0.030788 -0.051252 0.026890 1Cu 4dxz 0.037267 0.076533 -0.011711 0.124977 -0.019593 0.013202 1Cu 4dyz -0.084268 -0.045817 0.111332 0.009067 -0.029632 0.033143 1Cu 4dx2y2 0.072271 -0.050978 -0.104413 -0.173915 0.108606 0.005592 1Cu 4dxy -0.091009 0.021747 0.078587 0.014176 -0.031970 0.028981 1Cu 1f0 -0.013070 -0.009862 -0.000018 0.002480 -0.004720 0.009006 1Cu 1f+1 0.000972 -0.013487 0.017096 0.002751 0.005603 -0.003434 1Cu 1f-1 0.008346 -0.015327 0.003426 0.015278 0.009036 0.005452 1Cu 1f+2 -0.024970 0.015047 -0.013743 0.001145 -0.018915 -0.000992 1Cu 1f-2 -0.012996 -0.012023 -0.012506 0.011926 -0.008536 0.004463 1Cu 1f+3 0.013412 0.008322 0.019594 -0.003625 0.011605 -0.008198 1Cu 1f-3 -0.001649 -0.018075 -0.010377 0.007652 -0.000419 -0.002525 2C 1s -0.000515 0.002406 -0.001423 -0.002384 -0.002676 -0.001241 2C 2s -0.000613 0.000893 -0.001232 -0.003809 -0.004109 -0.002408 2C 3s -0.006596 0.265022 -0.099456 0.079990 0.023657 0.072259 2C 4s 0.083699 -1.480166 0.552261 -0.105021 0.170374 -0.188189 2C 5s 0.032370 0.328387 0.095866 -0.336622 -0.405110 -0.349821 2C 1pz 0.005304 0.027124 -0.017363 0.038663 0.020568 0.018064 2C 1px -0.009337 0.000039 -0.009948 -0.003629 0.012911 0.011773 2C 1py -0.001192 0.020653 -0.001674 0.012535 0.010860 0.016925 2C 2pz -0.010694 -0.826944 0.244663 -0.091326 0.090015 -0.053069 2C 2px 0.113459 -0.121226 0.101284 0.055014 -0.095778 -0.107507 2C 2py 0.086332 -0.542598 0.166602 0.135232 0.176381 -0.032718 2C 3pz 0.006128 -0.016744 0.037902 -0.112375 -0.099135 -0.110410 2C 3px 0.001491 -0.004408 0.013764 0.015599 -0.029086 -0.061190 2C 3py -0.001601 0.034047 0.040558 -0.068444 -0.086341 -0.046275 2C 1dz2 0.013861 -0.029385 0.034186 0.025204 0.019734 0.010292 2C 1dxz -0.004176 -0.015955 0.013443 -0.002447 0.018083 0.014155 2C 1dyz 0.002757 -0.055455 -0.006472 0.022172 0.015767 0.000690 2C 1dx2y2 0.000595 0.017239 0.009596 -0.003711 -0.005225 0.003933 2C 1dxy -0.007998 -0.014263 -0.006658 -0.006915 0.006323 0.007171 2C 2dz2 -0.004514 -0.188850 0.109010 -0.016531 0.077401 0.043342 2C 2dxz 0.068758 -0.053501 0.102742 0.122022 0.031724 -0.010968 2C 2dyz 0.009775 -0.274434 0.032674 -0.054980 -0.027554 -0.075681 2C 2dx2y2 0.015631 0.088319 -0.000312 -0.028052 -0.064078 -0.020898 2C 2dxy -0.027045 -0.044664 -0.005799 -0.020621 -0.042363 -0.038255 2C 1f0 0.006800 -0.009419 0.066070 -0.019399 0.016331 0.016697 2C 1f+1 0.003476 -0.007184 0.024862 -0.010201 -0.020649 -0.018420 2C 1f-1 0.002606 -0.076556 0.037229 -0.003689 0.017070 -0.003039 2C 1f+2 0.010486 0.046347 0.040185 0.022166 0.021550 0.026348 2C 1f-2 0.014046 -0.027015 0.037323 0.014316 -0.003215 -0.015112 2C 1f+3 0.006641 0.002732 -0.009512 0.023051 0.005625 0.005639 2C 1f-3 -0.010233 -0.020607 -0.019838 -0.035649 -0.025884 -0.025846 3C 1s -0.000911 -0.001759 -0.002270 0.000717 -0.002325 0.003084 3C 2s -0.001156 -0.001858 -0.000604 0.000562 -0.003690 0.005101 3C 3s -0.012995 -0.089061 -0.272812 0.052634 0.060706 -0.087262 3C 4s 0.158436 0.541439 1.501719 -0.314475 -0.020582 0.079311 3C 5s -0.235892 -0.030118 -0.308412 -0.130564 -0.351088 0.595821 3C 1pz 0.007012 0.001797 -0.020890 0.009198 0.010617 -0.017765 3C 1px -0.020494 -0.000887 -0.011603 -0.006101 0.018501 -0.004122 3C 1py -0.009708 0.014654 0.027248 -0.005332 -0.027033 0.041617 3C 2pz 0.026210 0.166495 0.493988 -0.164124 0.125440 -0.109011 3C 2px 0.253191 0.074522 0.302406 -0.008537 -0.028191 -0.126505 3C 2py -0.040090 -0.245526 -0.820039 0.154671 -0.006842 -0.096261 3C 3pz -0.066485 0.018343 -0.026036 -0.005078 -0.040965 0.114695 3C 3px 0.046555 0.000821 -0.010495 0.013192 -0.068878 0.034044 3C 3py 0.066375 -0.009815 -0.029223 0.061964 0.100621 -0.167279 3C 1dz2 0.008320 -0.025886 -0.005886 0.003596 -0.016232 0.004903 3C 1dxz -0.011215 -0.001256 0.019691 -0.009327 0.009961 -0.003441 3C 1dyz -0.018433 0.011497 -0.050383 0.006783 -0.011374 0.019581 3C 1dx2y2 -0.022894 -0.029143 -0.027018 0.003612 -0.014913 0.026275 3C 1dxy 0.013483 -0.010988 -0.030026 0.012116 -0.020776 0.005761 3C 2dz2 -0.017639 -0.070174 -0.046400 -0.006025 0.017460 -0.029143 3C 2dxz 0.054490 0.043996 0.090605 -0.017337 0.008822 -0.037006 3C 2dyz 0.047845 0.007690 -0.258815 0.058519 0.039317 -0.103227 3C 2dx2y2 0.027852 -0.135220 -0.163517 0.069180 -0.105665 0.059124 3C 2dxy -0.149806 -0.035535 -0.151593 -0.020797 0.055118 0.036770 3C 1f0 -0.009635 -0.030167 -0.036522 0.012823 -0.019124 0.018477 3C 1f+1 -0.006138 -0.029492 0.022789 -0.004999 -0.033478 0.037321 3C 1f-1 0.013289 0.078134 -0.016885 0.007758 0.001918 -0.009268 3C 1f+2 0.017066 -0.031357 -0.058686 0.025079 -0.009665 -0.007279 3C 1f-2 -0.019748 0.022685 -0.048899 -0.004256 0.026839 -0.014263 3C 1f+3 0.022311 0.033373 0.044204 0.005075 -0.022877 0.012677 3C 1f-3 0.030554 -0.019636 -0.010594 0.015345 -0.002231 -0.025908 4C 1s -0.000378 -0.001168 0.000292 -0.000677 -0.000748 -0.000568 4C 2s -0.000865 0.001062 -0.000347 -0.001248 -0.001742 -0.000873 4C 3s -0.001303 -0.355334 0.095479 -0.152354 -0.063154 -0.107155 4C 4s 0.037719 1.644009 -0.431668 0.748288 0.366420 0.521586 4C 5s 0.119125 0.024068 -0.081483 0.285174 0.271439 0.226389 4C 1pz -0.008166 0.056501 -0.004335 -0.041908 -0.026325 -0.014586 4C 1px 0.010104 0.017584 0.002158 0.009838 -0.020593 -0.018256 4C 1py -0.005010 0.030916 -0.028458 -0.012171 -0.035750 -0.009960 4C 2pz 0.075782 -0.747009 0.201270 0.293861 0.255753 0.021975 4C 2px 0.002922 -0.170419 0.121171 -0.108904 0.224499 0.169291 4C 2py 0.059466 -0.463766 0.244668 0.124955 0.267648 0.088156 4C 3pz 0.104821 0.011239 0.111309 -0.104983 -0.258632 -0.255244 4C 3px -0.015380 -0.022654 0.044980 -0.077187 -0.032063 0.050609 4C 3py 0.065733 -0.004449 0.078656 -0.112606 -0.110213 -0.189675 4C 1dz2 0.008451 0.008400 0.020706 -0.005993 0.016196 -0.013047 4C 1dxz -0.008650 -0.006107 0.010997 -0.023762 0.014299 0.004131 4C 1dyz -0.008323 0.007647 -0.020552 0.006248 -0.005376 0.013284 4C 1dx2y2 0.003237 0.023648 0.015385 0.021654 0.022072 -0.001035 4C 1dxy 0.005619 0.009548 -0.005006 -0.000721 0.015472 0.015260 4C 2dz2 -0.059438 0.227796 -0.047012 -0.110502 -0.123807 0.022155 4C 2dxz 0.045208 0.086121 0.059649 -0.052679 -0.112830 -0.051263 4C 2dyz -0.016078 0.376779 -0.164551 -0.007133 -0.059192 -0.004615 4C 2dx2y2 0.045197 -0.019659 0.083705 0.149943 0.126745 0.119996 4C 2dxy 0.038955 0.132750 0.038590 0.116755 0.032461 0.025524 4C 1f0 -0.009853 -0.041503 -0.054670 -0.010982 -0.024846 -0.040465 4C 1f+1 -0.010366 -0.060554 -0.005122 -0.063653 -0.033100 -0.043405 4C 1f-1 0.013159 -0.090827 0.018335 0.033343 0.025934 0.002158 4C 1f+2 -0.008198 0.050884 -0.077508 0.044748 0.010122 0.016958 4C 1f-2 -0.012529 -0.039987 -0.013747 0.004401 0.025920 0.021106 4C 1f+3 -0.014726 -0.004154 0.020202 0.021068 0.020282 0.012768 4C 1f-3 -0.015437 -0.032610 0.008009 -0.051567 -0.049506 -0.032537 5C 1s -0.000554 0.000153 0.001349 -0.000047 -0.000395 0.000692 5C 2s -0.001532 -0.000539 -0.000712 0.000561 -0.000847 0.001159 5C 3s 0.033217 0.082137 0.354011 -0.065784 -0.117479 0.167599 5C 4s -0.135115 -0.369552 -1.636621 0.300045 0.573704 -0.836031 5C 5s -0.043113 -0.033763 0.009895 0.048926 0.292801 -0.407911 5C 1pz -0.010665 -0.032718 -0.028096 0.003787 -0.010055 0.028365 5C 1px 0.015639 -0.007148 -0.011407 0.033253 -0.025391 0.009579 5C 1py 0.017605 0.009418 0.058440 -0.001798 0.034599 -0.040730 5C 2pz -0.019044 0.236107 0.498161 0.048297 0.122579 -0.194747 5C 2px 0.309112 0.100535 0.001739 -0.531454 0.192442 -0.088557 5C 2py -0.073628 -0.253061 -0.812298 0.063249 -0.231386 0.289689 5C 3pz -0.071765 0.009861 0.038575 -0.113722 -0.137035 0.168485 5C 3px -0.205844 0.023646 -0.019337 -0.118275 0.003895 0.188682 5C 3py 0.169704 -0.021186 -0.038031 0.113229 0.142690 -0.348343 5C 1dz2 0.002282 -0.022373 0.025127 0.016689 -0.004079 0.022309 5C 1dxz -0.004579 -0.009506 0.007378 0.000794 -0.000374 0.017569 5C 1dyz -0.005578 0.020039 0.008346 -0.021865 -0.008767 0.009536 5C 1dx2y2 0.000577 -0.019160 -0.011939 -0.003122 0.022762 0.000254 5C 1dxy -0.001068 -0.005458 0.012090 0.022637 -0.002308 -0.011170 5C 2dz2 -0.092178 -0.045344 0.176873 -0.018993 -0.069161 0.086888 5C 2dxz 0.116567 -0.092363 -0.110166 -0.031349 -0.133778 0.077996 5C 2dyz 0.174776 0.139439 0.309117 -0.082567 -0.018592 0.015142 5C 2dx2y2 0.229682 0.033270 0.126502 -0.112308 0.096394 -0.238460 5C 2dxy -0.227978 0.072313 0.277383 0.014298 0.114975 -0.017196 5C 1f0 0.010549 -0.027518 -0.045600 -0.002405 -0.042117 0.056684 5C 1f+1 -0.027323 0.014222 0.030101 0.018304 -0.040335 0.057402 5C 1f-1 0.007772 -0.085625 0.008990 -0.019982 -0.004392 0.004234 5C 1f+2 -0.034518 0.000724 -0.058827 0.006488 -0.022052 0.023460 5C 1f-2 -0.029993 -0.045105 -0.047067 0.044718 0.011421 -0.033191 5C 1f+3 -0.036782 -0.006185 0.088111 -0.008992 -0.023984 0.038954 5C 1f-3 -0.013192 0.010857 -0.060830 -0.001911 0.059308 -0.048690 6C 1s -0.000653 -0.000059 -0.001155 0.000015 0.000469 -0.000871 6C 2s -0.000955 0.000730 0.001098 -0.000449 0.000939 -0.001598 6C 3s -0.009577 -0.089856 -0.358532 0.019989 0.149936 -0.123968 6C 4s 0.051479 0.404275 1.652813 -0.078955 -0.732361 0.630199 6C 5s -0.142159 0.010402 0.017397 -0.015055 -0.300337 0.372233 6C 1pz 0.000273 -0.034688 -0.029778 0.007901 -0.014174 0.025157 6C 1px -0.021974 -0.002846 -0.003996 0.034447 -0.025021 0.004054 6C 1py 0.006888 0.009172 0.058738 -0.006687 0.041895 -0.033863 6C 2pz 0.169062 0.237015 0.508580 0.015871 0.140888 -0.134844 6C 2px -0.270176 0.088294 -0.060461 -0.539567 0.267005 -0.118944 6C 2py -0.181930 -0.245095 -0.811238 0.102141 -0.277190 0.212217 6C 3pz 0.028472 0.034080 0.029862 -0.095177 -0.154297 0.156644 6C 3px 0.166946 0.039490 -0.047132 -0.108144 -0.032432 0.203090 6C 3py -0.098973 -0.058661 -0.014188 0.080326 0.179152 -0.336323 6C 1dz2 -0.001915 0.023198 -0.024815 -0.023965 0.007307 -0.018403 6C 1dxz -0.004366 0.008227 -0.006066 -0.004480 0.006253 -0.012258 6C 1dyz -0.003530 -0.020702 -0.007231 0.021054 0.009738 -0.010068 6C 1dx2y2 -0.001268 0.020342 0.013399 0.009227 -0.029248 -0.008094 6C 1dxy -0.005113 0.003055 -0.011359 -0.017998 -0.000392 0.007926 6C 2dz2 -0.109053 0.052002 -0.177576 0.000760 0.104999 -0.084629 6C 2dxz 0.167549 0.085167 0.109211 0.005435 0.127378 -0.030307 6C 2dyz 0.106788 -0.145905 -0.311254 0.065531 0.002715 0.019680 6C 2dx2y2 0.151960 -0.036664 -0.125550 0.134316 -0.158701 0.239306 6C 2dxy -0.302951 -0.069422 -0.271058 -0.008735 -0.082812 -0.044825 6C 1f0 -0.033932 -0.021474 -0.044902 0.004353 -0.049037 0.042419 6C 1f+1 0.020337 0.009231 0.032307 0.026807 -0.051215 0.052846 6C 1f-1 -0.003470 -0.093332 0.003994 -0.013687 -0.004289 0.002477 6C 1f+2 0.012406 -0.005349 -0.065500 0.008675 -0.029025 0.023178 6C 1f-2 0.026244 -0.041070 -0.042618 0.038414 0.010489 -0.024989 6C 1f+3 0.046794 -0.001369 0.077058 -0.002401 -0.036234 0.039269 6C 1f-3 0.012723 0.010146 -0.069679 -0.014004 0.065997 -0.036544 7C 1s -0.000342 0.001386 -0.000176 0.000499 0.000768 0.000426 7C 2s -0.000393 -0.000723 0.000531 0.000863 0.001673 0.000567 7C 3s -0.029598 0.357576 -0.094576 0.129254 0.105437 0.145245 7C 4s 0.150919 -1.658518 0.423469 -0.627069 -0.574399 -0.703572 7C 5s 0.098460 0.009902 0.064316 -0.257342 -0.327427 -0.260794 7C 1pz 0.000223 0.061388 -0.004545 -0.035045 -0.033582 -0.022786 7C 1px -0.010799 0.010945 0.006486 0.014833 -0.018830 -0.019122 7C 1py -0.008601 0.030903 -0.026453 -0.006459 -0.039376 -0.015086 7C 2pz 0.054563 -0.798654 0.192681 0.191886 0.306997 0.089353 7C 2px 0.042901 -0.125825 0.093453 -0.049878 0.255559 0.220659 7C 2py 0.057707 -0.475699 0.227852 0.085375 0.313646 0.150946 7C 3pz -0.096602 -0.058361 0.123749 -0.095151 -0.240752 -0.245538 7C 3px 0.012101 -0.016006 0.038390 -0.099127 -0.046282 0.043474 7C 3py -0.047577 -0.043913 0.082834 -0.115025 -0.104173 -0.185339 7C 1dz2 -0.000387 -0.010241 -0.023482 0.003149 -0.013524 0.017631 7C 1dxz -0.011679 0.005854 -0.007653 0.019690 -0.008314 -0.000877 7C 1dyz -0.001145 -0.009621 0.021277 -0.008609 0.008111 -0.011112 7C 1dx2y2 -0.004157 -0.023096 -0.014408 -0.014542 -0.029728 -0.008293 7C 1dxy 0.005800 -0.011991 0.004541 0.004084 -0.019556 -0.016255 7C 2dz2 -0.011053 -0.240594 0.044965 0.124539 0.155386 0.010420 7C 2dxz 0.051858 -0.085466 -0.066538 -0.037413 0.101899 0.050264 7C 2dyz 0.046039 -0.384894 0.160335 -0.002978 0.055429 0.012137 7C 2dx2y2 0.007699 0.028165 -0.075012 -0.112720 -0.165145 -0.156087 7C 2dxy 0.025999 -0.128742 -0.049335 -0.152837 -0.072709 -0.068663 7C 1f0 -0.003183 -0.052436 -0.059238 -0.002742 -0.028604 -0.043081 7C 1f+1 0.007037 -0.051882 -0.002222 -0.056760 -0.047465 -0.056614 7C 1f-1 0.000848 -0.096750 0.021328 0.021272 0.031185 0.007722 7C 1f+2 -0.009869 0.057173 -0.073420 0.033549 0.012671 0.017102 7C 1f-2 0.012126 -0.032268 -0.021536 0.001755 0.025777 0.025588 7C 1f+3 0.020920 0.000005 0.011281 0.010052 0.017454 0.014758 7C 1f-3 0.010661 -0.033576 0.004921 -0.047242 -0.063380 -0.044647 8C 1s 0.000332 0.001800 0.002259 -0.001174 0.002878 -0.002544 8C 2s 0.000182 0.001915 0.000633 -0.001344 0.004529 -0.004293 8C 3s 0.027158 0.089484 0.269310 -0.033655 -0.072713 0.076111 8C 4s -0.162380 -0.546649 -1.485596 0.270037 0.023010 -0.077049 8C 5s -0.020086 -0.004284 0.314754 0.074985 0.421373 -0.544693 8C 1pz -0.007672 0.003665 -0.019868 0.006108 0.013833 -0.016766 8C 1px 0.020442 -0.003463 -0.014523 -0.007875 0.016901 0.001236 8C 1py 0.005740 0.014551 0.026343 0.000934 -0.034157 0.036242 8C 2pz 0.115671 0.141627 0.490344 -0.169562 0.141041 -0.075316 8C 2px -0.166508 0.117649 0.315767 -0.011769 0.013710 -0.155491 8C 2py -0.132555 -0.247322 -0.808247 0.123849 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0.252293 -0.396049 34O 5s 0.137754 -0.006239 -0.180257 -0.636153 0.373719 0.090106 34O 1pz -0.000946 0.002746 0.002923 0.010462 0.001882 0.002892 34O 1px 0.008173 0.002003 0.021441 0.024648 -0.005647 -0.000786 34O 1py 0.003513 -0.001677 -0.007722 -0.007030 0.009887 0.002483 34O 2pz 0.024424 -0.006501 0.006839 -0.026996 0.001653 0.009055 34O 2px -0.166401 -0.010343 -0.223234 -0.181862 0.199686 -0.165105 34O 2py 0.003094 -0.002635 0.043101 0.059532 -0.070983 0.025783 34O 3pz -0.007497 -0.017110 -0.015768 0.134056 -0.019812 -0.046335 34O 3px -0.027485 0.007669 -0.141072 -0.111937 0.122885 -0.104351 34O 3py 0.046013 0.005813 0.094698 -0.084581 0.007693 0.098316 34O 1dz2 -0.014807 0.002234 -0.002722 0.003765 0.007042 -0.012268 34O 1dxz -0.004442 0.021476 -0.002547 -0.000297 0.006482 0.000275 34O 1dyz -0.025811 -0.006659 0.008385 0.021658 -0.026036 -0.014093 34O 1dx2y2 -0.016526 0.009678 0.009844 0.009703 -0.026224 0.017917 34O 1dxy 0.001165 0.010299 -0.008676 0.000337 -0.001187 -0.002275 34O 2dz2 0.020104 0.004528 0.037581 0.026552 -0.037422 0.025277 34O 2dxz 0.011194 -0.004924 0.016421 0.007484 -0.000350 0.014544 34O 2dyz -0.011532 0.002248 -0.001614 0.002675 -0.004791 -0.009509 34O 2dx2y2 -0.044698 -0.004977 -0.064956 -0.040657 0.056011 -0.045091 34O 2dxy 0.007696 -0.004671 0.013975 0.020542 -0.025111 0.012413 34O 1f0 0.379410 -0.088253 -0.033443 -0.164185 0.353973 -0.086641 34O 1f+1 -0.024640 -0.008053 0.004925 -0.012806 0.061607 -0.028492 34O 1f-1 -0.002752 0.381331 -0.101047 -0.052774 0.096351 -0.012190 34O 1f+2 0.236699 0.026863 -0.042784 -0.121060 0.269543 -0.110873 34O 1f-2 -0.135722 0.057301 0.014707 0.068811 -0.081975 -0.033005 34O 1f+3 0.021034 -0.039873 -0.006424 -0.004455 -0.001863 0.000398 34O 1f-3 -0.033310 -0.147850 0.042806 0.030618 0.001252 -0.024191 35O 1s -0.000177 0.000677 -0.000171 0.000578 -0.000849 -0.000543 35O 2s -0.000793 0.002927 -0.000378 0.003146 -0.001012 -0.000261 35O 3s 0.015560 -0.058386 0.001362 -0.069334 -0.035845 -0.038816 35O 4s -0.083872 0.213473 0.038613 0.351915 0.242211 0.229683 35O 5s 0.134279 -0.086036 0.010752 -0.152833 0.394036 0.232595 35O 1pz 0.007206 -0.002502 -0.003594 0.002029 -0.005047 -0.012429 35O 1px -0.002582 -0.007990 -0.001718 0.000962 -0.006642 -0.012198 35O 1py -0.005627 -0.006485 0.001008 0.004296 -0.015006 -0.004200 35O 2pz -0.014211 0.000896 0.010784 -0.001079 0.048167 0.053282 35O 2px -0.013099 0.114981 0.020062 0.133450 0.186391 0.172884 35O 2py 0.003092 0.048342 0.002172 0.040883 0.116976 0.087768 35O 3pz -0.001887 0.122851 -0.011966 0.070923 0.003816 0.034107 35O 3px -0.000450 0.001998 0.061601 0.006326 0.159520 0.132988 35O 3py -0.066628 0.060966 -0.008042 0.061565 0.037987 0.098126 35O 1dz2 -0.005884 0.004158 -0.011416 0.000443 0.020137 0.014135 35O 1dxz -0.007037 -0.006200 -0.006413 0.011482 -0.007072 -0.014700 35O 1dyz 0.015229 -0.002788 -0.010988 -0.018332 0.014006 0.016608 35O 1dx2y2 -0.003278 -0.006402 -0.012868 -0.011835 -0.011077 -0.016198 35O 1dxy -0.007307 -0.003778 0.011149 -0.015299 -0.009203 -0.008554 35O 2dz2 0.007035 -0.023443 -0.003181 -0.027332 -0.035153 -0.035557 35O 2dxz 0.000967 -0.001529 0.002040 0.000183 0.009800 -0.000931 35O 2dyz 0.005233 -0.002186 -0.002655 -0.009646 0.005313 0.000021 35O 2dx2y2 0.001115 0.033391 0.006850 0.033716 0.043963 0.036193 35O 2dxy -0.010160 0.024408 -0.004340 0.023350 0.041321 0.041361 35O 1f0 0.141811 0.080618 0.301994 -0.095915 0.042999 0.044965 35O 1f+1 0.007750 0.019578 0.000338 -0.043590 0.164087 0.137543 35O 1f-1 -0.093414 -0.004489 0.082803 0.001717 -0.327920 -0.318271 35O 1f+2 0.032031 0.036255 0.181810 0.043286 0.003873 0.001113 35O 1f-2 0.106333 0.035281 0.088872 -0.044509 0.040066 0.060603 35O 1f+3 -0.017460 0.015104 0.086605 0.036258 -0.064520 -0.074122 35O 1f-3 0.036247 -0.016234 -0.066494 0.039621 0.040021 0.058859 606 607 608 609 610 611 5.24307 5.24725 5.26006 5.26734 5.27152 5.30273 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000348 -0.001105 0.003733 0.001260 0.000079 0.009723 0Cu 2s 0.003123 -0.001703 0.005982 0.002179 0.000001 0.012826 0Cu 3s 0.010066 -0.018068 0.061402 0.020997 0.001085 0.155563 0Cu 4s -0.043065 0.033065 -0.114306 -0.040633 -0.000741 -0.257968 0Cu 5s 0.439387 -0.079890 0.390024 0.157847 -0.026030 0.382319 0Cu 6s -0.048052 0.038721 -0.175717 -0.065305 0.007517 0.041598 0Cu 1pz -0.001274 -0.001630 -0.001583 -0.001080 0.000398 -0.001002 0Cu 1px 0.001370 -0.000625 0.005646 0.001701 0.000233 0.003622 0Cu 1py -0.000235 -0.001812 0.000023 0.000143 0.000462 0.004521 0Cu 2pz 0.005303 0.006314 0.007343 0.004706 -0.001572 0.004404 0Cu 2px -0.006518 0.002805 -0.025810 -0.007902 -0.001102 -0.016375 0Cu 2py 0.001100 0.007455 -0.001031 -0.000729 -0.001906 -0.019287 0Cu 3pz -0.011140 -0.009851 -0.021436 -0.011373 0.002666 -0.012236 0Cu 3px 0.019871 -0.007843 0.072496 0.023171 0.003357 0.048435 0Cu 3py -0.003367 -0.014863 0.008668 0.002305 0.003729 0.046084 0Cu 1dz2 -0.019797 0.010163 0.013664 -0.000812 -0.042804 -0.042757 0Cu 1dxz -0.022264 0.006321 0.020088 0.015136 -0.015279 -0.060586 0Cu 1dyz 0.001774 0.029334 0.009398 -0.051800 0.006766 -0.003146 0Cu 1dx2y2 0.034752 0.002780 -0.038879 -0.005495 -0.034068 0.094982 0Cu 1dxy 0.009302 0.007848 0.015298 -0.010810 -0.007854 0.029367 0Cu 2dz2 0.037827 -0.032461 -0.041190 0.016466 0.107519 0.102365 0Cu 2dxz 0.041298 -0.012833 -0.050522 -0.039780 0.036538 0.145474 0Cu 2dyz -0.008341 -0.092405 -0.037536 0.162780 -0.003556 0.006908 0Cu 2dx2y2 -0.065403 -0.010398 0.093055 0.020169 0.082266 -0.226032 0Cu 2dxy -0.016118 -0.029327 -0.038183 0.043720 0.024012 -0.071558 0Cu 3dz2 -0.021411 0.045067 0.112235 -0.089874 -0.190658 -0.183331 0Cu 3dxz -0.015713 0.018144 0.107339 0.083355 -0.052508 -0.262123 0Cu 3dyz 0.026906 0.140188 0.127973 -0.434417 -0.062066 -0.014951 0Cu 3dx2y2 0.030682 0.018407 -0.172056 -0.072127 -0.132023 0.397562 0Cu 3dxy -0.001852 0.053013 0.059338 -0.152891 -0.064035 0.138796 0Cu 4pz 0.049401 0.006325 0.083935 0.039036 -0.010260 0.035233 0Cu 4px -0.145262 0.031560 -0.269209 -0.093286 -0.007134 -0.198374 0Cu 4py 0.013883 0.029294 -0.009158 0.004164 -0.000706 -0.204224 0Cu 4dz2 0.111706 0.223680 -0.002794 0.002731 0.090412 0.025668 0Cu 4dxz 0.104081 -0.068615 0.109240 0.044254 0.042227 -0.049660 0Cu 4dyz 0.057749 0.661573 -0.074471 0.052808 0.014737 0.068682 0Cu 4dx2y2 -0.157050 0.123878 -0.210900 -0.085634 0.081086 0.093257 0Cu 4dxy -0.053852 0.248119 0.119937 0.055816 0.064093 -0.116984 0Cu 1f0 -0.016271 0.003923 0.002184 0.001372 0.005809 0.025100 0Cu 1f+1 0.011451 0.001280 -0.001378 -0.003147 -0.005792 -0.017020 0Cu 1f-1 0.001467 0.004394 -0.004140 0.005864 -0.001046 0.003986 0Cu 1f+2 0.016618 0.000780 -0.006764 0.002608 -0.003159 -0.025781 0Cu 1f-2 0.006051 -0.006851 0.002310 -0.013715 -0.002486 -0.009138 0Cu 1f+3 0.023438 0.002083 -0.004052 0.000229 0.002469 -0.034333 0Cu 1f-3 0.013762 0.002833 -0.000470 0.006520 0.002971 -0.027764 1Cu 1s -0.000600 0.000800 0.003586 0.000965 0.000030 -0.009844 1Cu 2s 0.001395 0.001103 0.005845 0.001747 -0.000054 -0.012801 1Cu 3s -0.005873 0.012862 0.059137 0.016210 0.000323 -0.157218 1Cu 4s -0.011311 -0.022384 -0.110824 -0.032012 0.000462 0.258975 1Cu 5s 0.338774 0.036797 0.380778 0.137624 -0.027708 -0.362605 1Cu 6s -0.000310 -0.027979 -0.174361 -0.058405 0.005478 -0.043634 1Cu 1pz 0.000391 -0.001530 0.001316 0.001242 -0.000274 -0.000930 1Cu 1px -0.000535 -0.000166 -0.005463 -0.001652 -0.000250 0.003583 1Cu 1py -0.001073 -0.001705 -0.000490 0.000033 -0.000295 0.004430 1Cu 2pz -0.001640 0.005986 -0.006243 -0.005351 0.001071 0.004109 1Cu 2px 0.002335 0.000743 0.025017 0.007663 0.001193 -0.016241 1Cu 2py 0.004228 0.006947 0.002856 -0.000019 0.001225 -0.018906 1Cu 3pz 0.003426 -0.009890 0.019169 0.012576 -0.001752 -0.011525 1Cu 3px -0.005395 -0.002344 -0.070574 -0.022353 -0.003690 0.048167 1Cu 3py -0.007096 -0.013324 -0.011606 -0.000638 -0.002417 0.045333 1Cu 1dz2 -0.017558 -0.012867 0.011879 0.002336 -0.041889 0.041930 1Cu 1dxz -0.022176 -0.004762 0.019135 0.015537 -0.014989 0.058910 1Cu 1dyz 0.002001 -0.040162 0.004033 -0.041574 0.009132 0.003247 1Cu 1dx2y2 0.033113 -0.001909 -0.038498 -0.004617 -0.034050 -0.092442 1Cu 1dxy 0.004666 -0.012687 0.012139 -0.007868 -0.006999 -0.028610 1Cu 2dz2 0.034648 0.044614 -0.035395 0.006739 0.104958 -0.101106 1Cu 2dxz 0.043197 0.009388 -0.048677 -0.040241 0.035923 -0.142557 1Cu 2dyz -0.006961 0.130876 -0.020817 0.132620 -0.010660 -0.007317 1Cu 2dx2y2 -0.063857 0.009076 0.092902 0.017208 0.082229 0.221554 1Cu 2dxy -0.005966 0.045309 -0.029149 0.034092 0.021406 0.070329 1Cu 3dz2 -0.022127 -0.090442 0.101446 -0.073603 -0.186137 0.183827 1Cu 3dxz -0.028369 -0.014605 0.104358 0.082705 -0.051355 0.260698 1Cu 3dyz 0.022991 -0.258638 0.098121 -0.381586 -0.048793 0.017380 1Cu 3dx2y2 0.038994 -0.018228 -0.171360 -0.066157 -0.132074 -0.394826 1Cu 3dxy -0.011981 -0.098044 0.043433 -0.134225 -0.058887 -0.138160 1Cu 4pz -0.025127 0.009956 -0.077684 -0.041170 0.008776 0.031173 1Cu 4px 0.065957 0.010613 0.260813 0.089173 0.009250 -0.193350 1Cu 4py 0.023874 0.024484 0.013300 -0.007817 -0.002454 -0.201228 1Cu 4dz2 0.095287 -0.211687 -0.036197 0.054928 0.098539 -0.022705 1Cu 4dxz 0.086640 0.057456 0.114761 0.031894 0.038029 0.054727 1Cu 4dyz 0.027464 -0.605019 -0.168887 0.199728 0.046112 -0.071979 1Cu 4dx2y2 -0.116173 -0.100863 -0.222248 -0.059456 0.081350 -0.103505 1Cu 4dxy -0.081456 -0.232472 0.080500 0.112633 0.074988 0.111731 1Cu 1f0 0.017149 0.002931 -0.001293 -0.002439 -0.005846 0.027864 1Cu 1f+1 -0.012071 0.002560 0.001437 0.003340 0.005660 -0.018587 1Cu 1f-1 -0.001963 0.002581 0.004874 -0.006520 0.000940 0.004802 1Cu 1f+2 -0.019669 0.000385 0.007249 -0.003055 0.003228 -0.028241 1Cu 1f-2 -0.008724 -0.003030 -0.002553 0.015908 0.002895 -0.009469 1Cu 1f+3 -0.022962 0.002810 0.004065 -0.000951 -0.002764 -0.037544 1Cu 1f-3 -0.015057 0.002115 0.001392 -0.007637 -0.003031 -0.029880 2C 1s -0.003252 -0.000077 -0.003047 0.003176 0.001537 0.000042 2C 2s -0.004880 -0.000673 -0.002537 0.001829 0.001712 0.000308 2C 3s 0.071380 0.051282 -0.166369 0.236671 0.059339 -0.002844 2C 4s -0.020737 -0.237164 1.043190 -1.407921 -0.431254 -0.010374 2C 5s -0.321835 -0.299935 0.255535 -1.172284 -0.823203 0.197404 2C 1pz 0.035515 0.001680 -0.005131 0.012032 0.010518 -0.004197 2C 1px 0.014166 0.019395 0.002996 -0.003326 0.000193 0.009889 2C 1py 0.016828 0.010215 -0.006462 0.013579 -0.001345 0.000958 2C 2pz -0.033705 -0.053996 0.514070 -0.731198 -0.252315 0.036656 2C 2px -0.117134 -0.276684 0.060131 -0.053236 0.005151 -0.132323 2C 2py 0.128697 -0.142787 0.427497 -0.587167 -0.214579 -0.027856 2C 3pz -0.086382 -0.080815 0.136106 -0.346714 -0.190482 0.053348 2C 3px -0.014809 -0.039584 0.008297 -0.086808 -0.043622 0.000178 2C 3py -0.080140 -0.042879 0.044957 -0.157935 -0.098960 0.018448 2C 1dz2 0.024564 -0.015769 0.037754 -0.046602 -0.038080 -0.003636 2C 1dxz 0.017832 0.020931 0.017475 -0.026968 -0.025133 0.006650 2C 1dyz 0.021903 -0.014945 0.048195 -0.073157 -0.003892 0.000578 2C 1dx2y2 -0.002691 0.002658 -0.010917 0.022808 -0.003535 -0.001675 2C 1dxy 0.009174 0.019765 0.007163 -0.018415 -0.002160 0.008892 2C 2dz2 0.057464 0.042840 0.162958 -0.186130 -0.143021 0.035660 2C 2dxz 0.061999 -0.103831 0.065899 -0.100967 -0.094003 -0.054271 2C 2dyz -0.091129 -0.078617 0.129900 -0.169439 0.004091 -0.017606 2C 2dx2y2 -0.070788 -0.034162 -0.078537 0.114850 0.035219 -0.024063 2C 2dxy -0.052872 -0.016430 -0.029862 -0.017240 0.029654 -0.010882 2C 1f0 0.007953 -0.001483 0.036305 -0.008226 -0.062649 0.005840 2C 1f+1 -0.016588 -0.000689 -0.005309 -0.004213 -0.019007 -0.006340 2C 1f-1 0.016388 -0.005087 0.060309 -0.076369 -0.032901 0.009281 2C 1f+2 0.027423 0.017571 -0.019475 0.021897 -0.048794 -0.003420 2C 1f-2 0.003715 -0.010053 0.029122 -0.038207 -0.017980 -0.013115 2C 1f+3 0.013115 -0.009377 0.003861 -0.005791 -0.000908 -0.011341 2C 1f-3 -0.035316 -0.009607 0.002754 0.001804 0.038221 0.001622 3C 1s -0.002793 -0.000970 -0.000730 -0.004602 -0.001325 -0.000265 3C 2s -0.004362 -0.000465 -0.001177 -0.003454 -0.001319 -0.000372 3C 3s 0.085651 -0.092550 -0.009102 -0.275098 -0.078610 -0.002394 3C 4s -0.133119 0.517084 0.088346 1.707280 0.505973 0.035213 3C 5s -0.215848 0.129729 -0.583790 1.064605 0.802485 -0.380547 3C 1pz 0.013325 0.001782 0.001873 -0.013640 -0.000407 -0.000062 3C 1px 0.012840 -0.024399 -0.002809 -0.004730 -0.003122 0.010285 3C 1py -0.034769 0.004413 -0.001819 0.006531 0.013771 -0.001486 3C 2pz 0.097387 0.069596 -0.017698 0.659704 0.209987 0.044339 3C 2px 0.010439 0.375335 0.050659 0.374753 0.125141 -0.118516 3C 2py 0.122433 -0.208128 -0.036049 -0.840546 -0.277241 -0.034903 3C 3pz -0.054851 0.021872 -0.059584 0.131407 0.086822 -0.034089 3C 3px -0.047135 0.039835 -0.024305 0.095041 0.063420 -0.039409 3C 3py 0.062335 -0.056644 0.127072 -0.347129 -0.189921 0.084778 3C 1dz2 -0.014983 0.007507 -0.001030 -0.021586 -0.023480 -0.004413 3C 1dxz 0.004035 -0.011795 -0.001124 0.032734 0.003709 0.006552 3C 1dyz -0.011073 -0.026450 0.000215 -0.078161 -0.000521 0.000993 3C 1dx2y2 -0.021659 -0.030478 0.001751 -0.056888 -0.034496 0.003582 3C 1dxy -0.012874 0.010561 0.000562 -0.053912 -0.014714 -0.005703 3C 2dz2 0.029048 -0.005039 -0.004453 -0.027915 -0.057839 -0.009448 3C 2dxz 0.019290 0.024402 0.008482 0.119564 0.041923 0.001773 3C 2dyz 0.110399 -0.011154 -0.016863 -0.171971 0.005380 -0.028127 3C 2dx2y2 -0.102685 -0.024342 0.009339 -0.262011 -0.150007 -0.015300 3C 2dxy 0.036556 -0.177809 -0.038346 -0.141104 -0.050274 0.053295 3C 1f0 -0.022626 -0.021931 -0.004213 -0.060746 -0.030869 0.006550 3C 1f+1 -0.039004 0.006908 0.010467 -0.003631 -0.037446 -0.004317 3C 1f-1 0.017061 0.013405 0.007353 0.001689 0.066542 -0.011143 3C 1f+2 -0.010090 -0.015339 0.003404 -0.074828 -0.018521 -0.014910 3C 1f-2 0.027339 -0.018820 -0.014746 -0.035856 0.018528 0.011218 3C 1f+3 -0.015422 0.013686 0.012994 0.046160 0.024703 -0.003855 3C 1f-3 0.000181 0.000880 0.001735 -0.007101 -0.023285 -0.005967 4C 1s -0.000314 -0.000190 0.001845 0.001701 0.000583 0.000551 4C 2s -0.000132 0.000286 0.001444 0.006482 0.001993 0.000886 4C 3s -0.212579 -0.078338 0.120225 -0.404937 -0.084344 0.007379 4C 4s 1.048359 0.359965 -0.572698 1.815156 0.358739 -0.103421 4C 5s 0.191999 -0.020993 0.398585 -0.447303 -0.079782 -0.078847 4C 1pz -0.037891 -0.009898 -0.049419 0.040642 0.005691 -0.002276 4C 1px -0.012235 0.040635 -0.017660 0.002385 -0.001563 0.010263 4C 1py -0.026099 0.006440 -0.032681 0.017017 0.026468 0.005777 4C 2pz 0.355038 0.401122 0.650122 -0.602480 -0.246179 -0.015870 4C 2px 0.030485 -1.501256 0.054513 0.085470 0.072454 -0.066308 4C 2py 0.236847 -0.331097 0.395039 -0.292785 -0.187250 -0.041782 4C 3pz -0.092418 -0.287977 0.670300 -1.664767 -0.772857 0.163506 4C 3px -0.008903 -0.209209 0.200634 -0.268206 -0.123656 0.089015 4C 3py -0.058932 -0.261138 0.484002 -1.105827 -0.581893 0.112289 4C 1dz2 -0.018768 0.028073 -0.017226 0.016871 -0.021599 -0.020722 4C 1dxz -0.024268 -0.037510 0.008720 -0.002290 -0.007919 0.019401 4C 1dyz -0.011506 0.007658 -0.023381 0.048725 0.032551 -0.007393 4C 1dx2y2 0.046309 0.001219 0.007500 0.018933 -0.015433 0.001060 4C 1dxy 0.020192 -0.018792 -0.030179 0.024334 0.003046 0.018385 4C 2dz2 -0.059951 0.396447 -0.140282 0.194268 0.023878 0.093522 4C 2dxz -0.169123 -0.604730 -0.192485 0.189483 0.103130 -0.118792 4C 2dyz 0.000591 0.062294 -0.220550 0.303496 0.123244 0.013953 4C 2dx2y2 0.202329 -0.014106 0.131304 -0.110347 -0.117035 -0.023199 4C 2dxy 0.055843 -0.463487 -0.042651 0.114559 0.030293 -0.106640 4C 1f0 -0.028220 -0.013960 0.005856 -0.045185 0.071271 -0.013650 4C 1f+1 -0.069042 -0.033705 0.013727 -0.031278 0.032891 0.022253 4C 1f-1 0.035120 0.025078 0.083644 -0.129702 -0.039847 0.006859 4C 1f+2 0.033605 0.065302 -0.032455 0.049959 0.063646 0.015944 4C 1f-2 0.017870 -0.070894 0.039334 -0.035372 -0.000225 -0.004215 4C 1f+3 0.023927 0.046423 0.043111 -0.022802 -0.009276 0.023861 4C 1f-3 -0.060733 0.059692 0.006808 -0.008063 -0.026557 0.015026 5C 1s 0.000058 -0.000008 0.002211 -0.000236 -0.000520 -0.000287 5C 2s 0.000836 -0.001075 0.004463 -0.004095 -0.002029 -0.000618 5C 3s -0.239011 0.132158 -0.104535 0.375465 0.119839 0.019676 5C 4s 1.148476 -0.616394 0.436848 -1.702965 -0.528386 -0.045069 5C 5s 0.158124 0.073003 -0.043030 0.572471 0.102369 0.131865 5C 1pz -0.018055 0.003564 -0.015059 -0.031591 -0.025692 -0.002043 5C 1px -0.019539 -0.037890 -0.004515 -0.014207 -0.004172 0.006176 5C 1py 0.031303 0.008646 0.019731 0.065175 0.006051 0.007611 5C 2pz 0.157551 -0.330768 0.071075 0.503292 0.184637 0.010223 5C 2px 0.197877 1.478531 0.257795 0.147193 0.123014 -0.002252 5C 2py -0.254108 0.071466 -0.171161 -0.837113 -0.211441 -0.027618 5C 3pz -0.030559 0.109230 -0.308016 1.026135 0.525808 -0.196670 5C 3px 0.014755 0.247590 -0.276737 0.627976 0.308647 -0.037163 5C 3py 0.047266 -0.242964 0.526974 -1.689639 -0.758295 0.262598 5C 1dz2 -0.030404 0.001497 0.000194 0.031550 -0.013737 -0.010042 5C 1dxz -0.027731 0.019022 -0.013589 -0.004784 -0.010365 0.029553 5C 1dyz 0.001134 0.025742 -0.004025 0.056126 0.030866 0.004884 5C 1dx2y2 0.041349 0.017131 0.007387 0.008348 -0.019360 0.011296 5C 1dxy 0.018317 -0.029413 -0.016303 0.023851 -0.005695 -0.017721 5C 2dz2 -0.118832 -0.205537 -0.056951 0.064677 -0.040601 0.049602 5C 2dxz -0.120111 0.286888 0.034870 -0.201393 -0.079309 -0.062839 5C 2dyz -0.072546 0.396628 0.053250 0.274301 0.121258 -0.029062 5C 2dx2y2 0.157381 0.447922 0.099108 0.285980 0.092454 -0.068896 5C 2dxy 0.046436 -0.528948 -0.071478 0.308499 0.068535 0.102628 5C 1f0 -0.048463 0.032550 0.009186 -0.101431 -0.020460 -0.015843 5C 1f+1 -0.047892 -0.043970 -0.005516 -0.011681 0.036658 -0.000418 5C 1f-1 -0.014621 0.023679 0.003778 -0.005668 -0.078536 -0.005161 5C 1f+2 -0.011300 -0.029103 -0.017239 -0.104536 -0.030138 0.016467 5C 1f-2 0.018073 -0.108835 -0.014305 -0.066475 -0.054302 0.015494 5C 1f+3 -0.035066 -0.003270 -0.028279 0.082272 -0.003578 0.035062 5C 1f-3 0.072124 0.006735 -0.009736 -0.044150 0.025228 0.012812 6C 1s -0.000021 -0.000407 0.002149 -0.000220 -0.000509 0.000296 6C 2s 0.000777 -0.000829 0.004377 -0.004164 -0.002031 0.000712 6C 3s -0.245731 0.000175 -0.112915 0.388068 0.122939 -0.034185 6C 4s 1.186577 0.018397 0.481506 -1.762682 -0.543566 0.113477 6C 5s 0.190748 0.082260 -0.029368 0.573875 0.098520 -0.131417 6C 1pz 0.020689 0.009373 0.017649 0.030130 0.025515 -0.001407 6C 1px 0.008293 -0.033730 -0.000947 0.022881 0.005833 0.006717 6C 1py -0.032319 -0.003751 -0.021655 -0.065690 -0.006132 0.006478 6C 2pz -0.203040 -0.433115 -0.143384 -0.412186 -0.165883 0.006643 6C 2px -0.000306 1.412140 -0.048777 -0.490843 -0.197736 -0.005214 6C 2py 0.269018 0.257061 0.219382 0.797103 0.202833 -0.023199 6C 3pz 0.059269 -0.222373 0.307308 -1.012756 -0.526549 -0.186086 6C 3px 0.048006 0.025327 0.306922 -0.658585 -0.317418 -0.031030 6C 3py -0.106972 0.305323 -0.534700 1.679028 0.763147 0.245905 6C 1dz2 -0.029143 0.007440 0.000108 0.030418 -0.014170 0.008054 6C 1dxz -0.028475 -0.016368 -0.016205 -0.001506 -0.009033 -0.030403 6C 1dyz -0.003490 -0.008569 -0.006922 0.060040 0.031730 -0.005126 6C 1dx2y2 0.034847 -0.018206 0.004469 0.012234 -0.018264 -0.008977 6C 1dxy 0.025153 0.035044 -0.011381 0.016103 -0.006574 0.019048 6C 2dz2 -0.104524 0.222086 -0.027412 0.012902 -0.054056 -0.055161 6C 2dxz -0.133253 -0.329877 -0.015417 -0.126898 -0.061805 0.058259 6C 2dyz -0.098413 -0.307715 0.008526 0.356572 0.140233 0.022543 6C 2dx2y2 0.131985 -0.374966 0.048887 0.387533 0.114586 0.073350 6C 2dxy 0.072826 0.593792 0.015678 0.171858 0.039911 -0.101845 6C 1f0 0.054043 0.056127 -0.000512 0.092487 0.016073 -0.014478 6C 1f+1 0.042457 -0.044676 0.000489 0.021723 -0.032633 0.002365 6C 1f-1 0.019837 0.027548 0.001520 -0.000690 0.079217 -0.004071 6C 1f+2 0.010117 -0.003211 0.016523 0.108017 0.032257 0.016852 6C 1f-2 -0.035283 -0.085610 0.000251 0.088053 0.057912 0.013515 6C 1f+3 0.033902 -0.029083 0.026222 -0.076734 0.002116 0.036758 6C 1f-3 -0.065838 0.017642 0.010916 0.041790 -0.026701 0.009085 7C 1s -0.000158 0.000418 0.001879 0.001657 0.000557 -0.000514 7C 2s 0.000139 0.001368 0.001524 0.006394 0.001955 -0.000760 7C 3s -0.198135 -0.037170 0.123163 -0.402976 -0.087769 -0.022543 7C 4s 0.965273 0.153592 -0.588304 1.805453 0.375578 0.175018 7C 5s 0.140968 -0.169750 0.380776 -0.441401 -0.076003 0.092327 7C 1pz 0.035838 -0.030283 0.045466 -0.036731 -0.004927 -0.000752 7C 1px 0.005586 0.035379 0.022099 -0.012464 0.000396 0.010551 7C 1py 0.020196 -0.006115 0.032317 -0.018174 -0.026154 0.006859 7C 2pz -0.317140 0.681631 -0.565721 0.478775 0.222701 -0.024149 7C 2px -0.027617 -1.444378 -0.252160 0.273404 -0.007121 -0.068915 7C 2py -0.205917 -0.152592 -0.421876 0.358000 0.196706 -0.049147 7C 3pz 0.017332 0.278643 -0.681929 1.658517 0.776606 0.151478 7C 3px 0.015030 -0.100602 -0.222479 0.299628 0.126171 0.086812 7C 3py 0.020603 0.124297 -0.501916 1.114212 0.584650 0.103508 7C 1dz2 -0.021558 -0.020058 -0.019953 0.022845 -0.021206 0.019884 7C 1dxz -0.026665 0.035617 0.013598 -0.010862 -0.008848 -0.020144 7C 1dyz -0.011771 0.010884 -0.023767 0.047880 0.032961 0.006781 7C 1dx2y2 0.044708 -0.000596 0.008285 0.018256 -0.014256 0.001619 7C 1dxy 0.016692 0.027363 -0.027443 0.018714 0.001326 -0.017807 7C 2dz2 -0.075357 -0.299290 -0.187278 0.281179 0.040982 -0.094457 7C 2dxz -0.112902 0.667074 -0.099229 0.037105 0.071546 0.113954 7C 2dyz 0.006519 0.061655 -0.217785 0.303696 0.125292 -0.009503 7C 2dx2y2 0.178143 -0.058898 0.124964 -0.112715 -0.112340 0.031617 7C 2dxy 0.085991 0.469186 0.025332 -0.002074 0.004966 0.112847 7C 1f0 0.018270 -0.006978 -0.006979 0.047173 -0.072449 -0.011897 7C 1f+1 0.063538 -0.028555 -0.017878 0.034751 -0.028514 0.026868 7C 1f-1 -0.032980 0.073906 -0.076346 0.118417 0.039651 0.006000 7C 1f+2 -0.031463 0.043567 0.040388 -0.062493 -0.064869 0.014568 7C 1f-2 -0.012253 -0.052599 -0.045841 0.050085 0.000687 -0.004989 7C 1f+3 -0.020098 0.056857 -0.036055 0.011785 0.003406 0.022594 7C 1f-3 0.055586 0.057942 -0.000167 -0.007702 0.023322 0.018486 8C 1s -0.002730 -0.000030 -0.000789 -0.004720 -0.001355 0.000149 8C 2s -0.004371 -0.000069 -0.001309 -0.003529 -0.001341 0.000160 8C 3s 0.094072 0.010942 -0.003955 -0.285376 -0.081091 0.009759 8C 4s -0.178942 -0.041430 0.072945 1.765630 0.520180 -0.058857 8C 5s -0.291370 0.275165 -0.599227 1.045519 0.808067 0.360452 8C 1pz -0.015068 0.006199 -0.001639 0.012600 -0.000009 -0.000915 8C 1px -0.010642 -0.021812 -0.000267 0.010338 0.004653 0.009566 8C 1py 0.036628 -0.000810 0.002638 -0.006402 -0.013874 0.000653 8C 2pz -0.076074 -0.105581 0.004162 -0.656691 -0.206718 0.043656 8C 2px -0.014049 0.268720 -0.014626 -0.450345 -0.146325 -0.115313 8C 2py -0.149922 0.030878 0.035574 0.855737 0.282110 -0.049673 8C 3pz 0.067769 -0.029363 0.062644 -0.128693 -0.087611 -0.029239 8C 3px 0.040820 0.004931 0.027822 -0.102265 -0.065820 -0.037175 8C 3py -0.085511 0.063070 -0.132635 0.345069 0.191504 0.078488 8C 1dz2 -0.013102 -0.012742 -0.002950 -0.019190 -0.022906 0.003652 8C 1dxz 0.002993 0.019709 0.001317 0.029189 0.002733 -0.006543 8C 1dyz -0.010641 0.006588 0.001512 -0.081825 -0.001459 -0.001165 8C 1dx2y2 -0.021046 0.014332 0.003351 -0.061976 -0.035927 -0.004410 8C 1dxy -0.010173 -0.023764 -0.002230 -0.050075 -0.013778 0.005423 8C 2dz2 0.027572 -0.006066 -0.005756 -0.027831 -0.055675 0.010649 8C 2dxz 0.020777 0.007620 0.010167 0.123247 0.038419 -0.001909 8C 2dyz 0.121452 -0.035752 -0.019076 -0.165730 0.006983 0.035663 8C 2dx2y2 -0.083487 -0.047796 0.002598 -0.257028 -0.150166 0.013170 8C 2dxy 0.022782 0.136120 -0.020586 -0.181039 -0.062530 -0.050831 8C 1f0 0.019409 -0.005683 0.003273 0.063984 0.031080 0.006902 8C 1f+1 0.039581 0.008430 -0.008012 0.002186 0.037899 -0.001845 8C 1f-1 -0.017739 0.010618 -0.006760 -0.005353 -0.066833 -0.011562 8C 1f+2 0.003578 0.005543 -0.003337 0.074626 0.019474 -0.015122 8C 1f-2 -0.023964 -0.010746 0.012661 0.040626 -0.018356 0.009344 8C 1f+3 0.011738 0.001073 -0.012826 -0.047732 -0.025477 -0.003088 8C 1f-3 -0.007399 0.004425 -0.001985 0.004934 0.023217 -0.006401 9C 1s -0.002875 0.001644 -0.002887 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-0.014510 0.002041 35O 2dxy -0.046824 -0.079916 -0.000879 -0.005662 0.002017 -0.012925 35O 1f0 0.021504 0.059021 0.034505 -0.085936 0.269371 0.014509 35O 1f+1 -0.122735 0.180827 -0.050942 0.087817 0.062269 0.086106 35O 1f-1 0.259141 -0.370496 0.141631 -0.205531 -0.117475 -0.135151 35O 1f+2 0.001023 -0.057843 0.037704 -0.030677 0.120896 -0.010873 35O 1f-2 -0.030975 0.080548 -0.017460 -0.000128 0.142062 0.021225 35O 1f+3 0.045512 -0.121469 0.008764 -0.048410 0.010724 -0.050742 35O 1f-3 -0.059114 0.003554 -0.038732 0.025963 -0.009461 -0.000371 612 613 614 615 616 617 5.32132 5.34817 5.35254 5.41920 5.41991 5.45594 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.001016 -0.000271 0.000219 0.002641 0.002579 0.000198 0Cu 2s 0.001181 -0.000384 0.000148 0.003736 0.003546 0.000250 0Cu 3s 0.015984 -0.004375 0.003256 0.042613 0.041433 0.003140 0Cu 4s -0.024890 0.007928 -0.004771 -0.076226 -0.073116 -0.005456 0Cu 5s 0.035955 -0.030936 0.021189 0.183925 0.166095 0.012554 0Cu 6s -0.007894 0.005620 -0.017721 -0.008967 -0.005228 -0.004493 0Cu 1pz -0.000071 -0.010235 -0.001663 0.000972 0.000891 -0.001310 0Cu 1px 0.000884 -0.001682 -0.004272 -0.003127 -0.003427 -0.001133 0Cu 1py 0.000801 -0.002597 0.009927 -0.002801 -0.002581 -0.000592 0Cu 2pz 0.000316 0.045085 0.007654 -0.004167 -0.003722 0.005300 0Cu 2px -0.003960 0.007437 0.018900 0.013376 0.014473 0.004773 0Cu 2py -0.003303 0.011800 -0.043741 0.011354 0.010951 0.002335 0Cu 3pz -0.000905 -0.113752 -0.021433 0.010008 0.008274 -0.010202 0Cu 3px 0.010765 -0.018996 -0.048337 -0.032153 -0.033384 -0.010886 0Cu 3py 0.006788 -0.032172 0.110494 -0.021954 -0.025048 -0.004070 0Cu 1dz2 -0.003926 0.006481 0.001434 -0.009271 0.004376 0.043854 0Cu 1dxz -0.005248 -0.009106 -0.001862 -0.002477 0.004805 0.028177 0Cu 1dyz 0.000052 -0.004950 -0.007390 0.004646 -0.003564 -0.018503 0Cu 1dx2y2 0.009664 -0.007649 0.000944 -0.011939 -0.005283 0.033595 0Cu 1dxy 0.003405 -0.003742 0.010403 0.018022 0.021708 0.010314 0Cu 2dz2 0.009689 -0.015351 -0.002466 0.023208 -0.009261 -0.107981 0Cu 2dxz 0.013312 0.022233 0.005017 0.007404 -0.009030 -0.066310 0Cu 2dyz -0.000194 0.011984 0.019788 -0.012673 0.006224 0.043275 0Cu 2dx2y2 -0.024031 0.018242 -0.002649 0.028139 0.010124 -0.081665 0Cu 2dxy -0.008470 0.009375 -0.025370 -0.038848 -0.047824 -0.024630 0Cu 3dz2 -0.018982 0.025657 -0.003106 -0.038805 0.005010 0.169661 0Cu 3dxz -0.028055 -0.041017 -0.014174 -0.020889 -0.005433 0.089643 0Cu 3dyz 0.000530 -0.028505 -0.046949 0.022419 -0.001315 -0.054385 0Cu 3dx2y2 0.047037 -0.032730 0.006235 -0.033703 0.006578 0.124852 0Cu 3dxy 0.017295 -0.022715 0.049949 0.046068 0.057119 0.038443 0Cu 4pz 0.002325 0.406893 0.077374 -0.040574 -0.027531 0.055244 0Cu 4px -0.039875 0.077008 0.162829 0.125724 0.122557 0.050036 0Cu 4py -0.019463 0.123317 -0.413378 0.098177 0.131547 0.017944 0Cu 4dz2 -0.014814 0.093651 0.031690 0.085627 0.054900 -0.045191 0Cu 4dxz -0.025210 -0.058329 -0.022222 0.053577 0.005313 0.084024 0Cu 4dyz -0.000600 0.175805 0.094070 0.049004 0.036412 -0.124877 0Cu 4dx2y2 0.044275 0.004231 -0.013738 -0.054948 0.034945 0.024761 0Cu 4dxy 0.005584 0.092031 0.016979 -0.003149 0.031994 -0.025184 0Cu 1f0 0.003262 -0.003472 0.003903 -0.016315 -0.017190 -0.014984 0Cu 1f+1 -0.001243 -0.022327 -0.005359 0.008925 0.006731 0.004561 0Cu 1f-1 -0.001076 -0.017104 0.011859 -0.002895 -0.008135 -0.002834 0Cu 1f+2 -0.004050 0.022786 0.012621 0.022286 0.021420 0.012463 0Cu 1f-2 -0.002235 -0.005900 0.022430 -0.003356 -0.009384 0.001837 0Cu 1f+3 -0.004047 -0.006892 -0.018505 0.029930 0.030683 -0.007880 0Cu 1f-3 -0.003870 -0.010583 0.023479 -0.001440 -0.010138 -0.005543 1Cu 1s -0.001041 -0.000212 0.000230 -0.002801 0.002303 -0.000163 1Cu 2s -0.001225 -0.000308 0.000159 -0.003986 0.003179 -0.000207 1Cu 3s -0.016414 -0.003434 0.003434 -0.045227 0.037017 -0.002591 1Cu 4s 0.025733 0.006372 -0.005031 0.081091 -0.065365 0.004504 1Cu 5s -0.038351 -0.029656 0.021237 -0.196111 0.147636 -0.011828 1Cu 6s 0.007318 0.005739 -0.018389 0.010127 -0.005157 0.005647 1Cu 1pz 0.000054 0.010072 0.001668 0.001060 -0.000818 -0.001476 1Cu 1px 0.000894 0.001613 0.004176 -0.003400 0.003091 -0.001067 1Cu 1py 0.000696 0.002574 -0.009706 -0.002976 0.002283 -0.000600 1Cu 2pz -0.000231 -0.044290 -0.007618 -0.004551 0.003430 0.005976 1Cu 2px -0.004015 -0.007110 -0.018455 0.014571 -0.013068 0.004476 1Cu 2py -0.002844 -0.011650 0.042689 0.012053 -0.009671 0.002358 1Cu 3pz 0.000444 0.111572 0.021056 0.010890 -0.007635 -0.011703 1Cu 3px 0.010971 0.018083 0.047129 -0.035041 0.030141 -0.010107 1Cu 3py 0.005653 0.031541 -0.107708 -0.023409 0.022288 -0.004090 1Cu 1dz2 0.003747 0.005923 0.001692 0.008537 0.005409 -0.042889 1Cu 1dxz 0.005108 -0.008906 -0.001730 0.002160 0.004888 -0.029156 1Cu 1dyz -0.000048 -0.004596 -0.006955 -0.004590 -0.003702 0.017814 1Cu 1dx2y2 -0.010019 -0.006811 0.001614 0.012303 -0.003774 -0.033542 1Cu 1dxy -0.003427 -0.003556 0.009804 -0.019939 0.020238 -0.010171 1Cu 2dz2 -0.009245 -0.014050 -0.003066 -0.021446 -0.011943 0.106037 1Cu 2dxz -0.012989 0.021888 0.004786 -0.006835 -0.009426 0.068593 1Cu 2dyz 0.000370 0.011258 0.018885 0.013011 0.006616 -0.041738 1Cu 2dx2y2 0.024853 0.016274 -0.004214 -0.028842 0.006616 0.081530 1Cu 2dxy 0.008561 0.008958 -0.024087 0.043367 -0.044898 0.024352 1Cu 3dz2 0.017997 0.023520 -0.002209 0.036542 0.009566 -0.167923 1Cu 3dxz 0.027306 -0.040952 -0.014344 0.021839 -0.004153 -0.092249 1Cu 3dyz -0.001640 -0.027387 -0.046026 -0.024108 -0.002240 0.052118 1Cu 3dx2y2 -0.047879 -0.029243 0.008440 0.032922 0.011077 -0.123751 1Cu 3dxy -0.017353 -0.021800 0.048360 -0.052297 0.054154 -0.037993 1Cu 4pz -0.001920 -0.397047 -0.074563 -0.043129 0.025196 0.064135 1Cu 4px -0.040720 -0.073577 -0.158047 0.135871 -0.109833 0.048388 1Cu 4py -0.014855 -0.118359 0.402565 0.106747 -0.120029 0.017595 1Cu 4dz2 0.016701 0.093176 0.031609 -0.090979 0.048376 0.059854 1Cu 4dxz 0.025568 -0.057545 -0.021128 -0.054353 -0.000337 -0.100018 1Cu 4dyz 0.002947 0.175469 0.092383 -0.055100 0.035922 0.140217 1Cu 4dx2y2 -0.044133 0.002680 -0.014463 0.051830 0.041016 -0.026604 1Cu 4dxy -0.003954 0.089338 0.016423 -0.002531 0.034722 0.029641 1Cu 1f0 0.003168 0.002505 -0.006470 -0.019981 0.018034 -0.015316 1Cu 1f+1 -0.001030 0.022844 0.004984 0.009796 -0.005826 0.002794 1Cu 1f-1 -0.001190 0.020655 -0.014120 -0.005325 0.010386 -0.006155 1Cu 1f+2 -0.004549 -0.025089 -0.014646 0.025389 -0.020026 0.014852 1Cu 1f-2 -0.002592 0.007112 -0.024630 -0.005602 0.011220 0.003244 1Cu 1f+3 -0.004014 0.008387 0.019787 0.034762 -0.029878 -0.009995 1Cu 1f-3 -0.004361 0.010318 -0.024030 -0.001980 0.010048 -0.006501 2C 1s -0.000103 0.000024 0.000280 0.000097 -0.000017 0.000059 2C 2s 0.000009 -0.000085 0.000147 0.000290 -0.000250 0.000075 2C 3s -0.013185 0.004497 0.028310 -0.017368 0.022218 -0.003789 2C 4s 0.063154 -0.019693 -0.167680 0.072136 -0.129118 0.017371 2C 5s 0.014788 -0.221909 -0.041149 -0.162223 0.121208 -0.301721 2C 1pz -0.002518 0.001864 0.000466 -0.004475 0.002148 -0.000176 2C 1px 0.000792 -0.003159 0.001697 -0.001073 -0.000062 0.000727 2C 1py -0.000818 -0.000262 0.001776 -0.001017 0.001190 0.001624 2C 2pz 0.010471 -0.014395 -0.118742 0.042186 -0.065790 0.033271 2C 2px 0.048949 0.029335 0.057042 0.030010 -0.013557 -0.041963 2C 2py 0.035711 0.006321 -0.032897 0.018957 -0.049516 -0.026508 2C 3pz 0.034738 -0.058395 0.018151 -0.033499 0.012766 -0.095917 2C 3px -0.063026 0.015531 -0.091275 -0.019319 0.017341 0.048027 2C 3py -0.017175 -0.037220 -0.036739 -0.016770 0.020667 -0.013503 2C 1dz2 -0.002034 0.002709 -0.008854 0.000102 0.003024 0.001901 2C 1dxz 0.004738 -0.006037 0.005466 0.002624 -0.005366 -0.002401 2C 1dyz 0.004198 -0.001244 -0.004608 -0.000511 -0.002864 -0.004604 2C 1dx2y2 0.003380 -0.000442 0.007935 0.001188 0.001741 -0.003791 2C 1dxy -0.005252 -0.005846 -0.008258 -0.001200 -0.003835 0.006308 2C 2dz2 0.043241 -0.004259 0.029440 0.015317 -0.014369 -0.027657 2C 2dxz -0.044573 0.003890 -0.067233 -0.009542 -0.006766 0.027946 2C 2dyz 0.008238 0.004847 -0.026524 0.019408 -0.018037 0.012278 2C 2dx2y2 0.000334 0.008821 0.015541 0.004007 0.010654 0.006789 2C 2dxy -0.040517 -0.001890 -0.064046 0.002235 -0.014020 0.032638 2C 1f0 0.038736 0.006555 0.049835 0.007762 0.005507 -0.030102 2C 1f+1 -0.032430 -0.009724 -0.045596 -0.006771 -0.000451 0.025862 2C 1f-1 -0.026955 -0.013843 -0.047863 -0.005789 -0.000034 0.025275 2C 1f+2 -0.024445 -0.006316 -0.024570 -0.003989 0.001208 0.019897 2C 1f-2 0.040091 0.016974 0.045908 0.010299 -0.010781 -0.032893 2C 1f+3 0.049921 0.018823 0.067936 0.014127 -0.005311 -0.043729 2C 1f-3 0.014608 0.002890 0.015696 0.002903 -0.000948 -0.010289 3C 1s -0.000069 -0.000128 0.000182 0.000046 0.000389 -0.000050 3C 2s -0.000155 0.000206 0.000242 -0.000150 0.000387 -0.000327 3C 3s 0.001777 -0.030649 0.007363 0.022249 0.032959 0.009464 3C 4s 0.003216 0.154647 -0.056382 -0.121110 -0.212522 -0.041291 3C 5s -0.049170 0.193980 0.177067 0.264916 0.161740 -0.081634 3C 1pz -0.000256 -0.001186 0.000653 0.000720 0.000929 0.001181 3C 1px 0.002278 -0.004419 -0.002574 -0.000589 0.001634 0.001342 3C 1py -0.001339 0.004789 -0.001102 -0.002378 -0.003399 -0.001879 3C 2pz -0.023881 0.088010 -0.036082 -0.028226 -0.065562 -0.048746 3C 2px 0.039334 -0.035964 0.005736 -0.022241 -0.048618 0.024330 3C 2py -0.006487 -0.072214 0.037392 0.069477 0.128946 0.017523 3C 3pz 0.027494 -0.010347 0.025982 0.016575 0.015999 0.025127 3C 3px -0.071355 0.116290 0.040211 0.044107 0.014526 -0.069711 3C 3py 0.006858 -0.042178 -0.032443 -0.048349 -0.034600 0.021528 3C 1dz2 0.005148 -0.008571 0.004099 -0.003967 -0.001052 0.005898 3C 1dxz -0.005522 0.009508 -0.004511 0.000558 0.002554 -0.006245 3C 1dyz -0.002784 -0.001193 -0.003750 0.002359 0.007392 -0.001267 3C 1dx2y2 0.001403 -0.005177 -0.000455 0.000569 0.009481 0.002132 3C 1dxy -0.006134 0.005465 0.007135 0.002289 -0.000738 -0.004096 3C 2dz2 0.034282 -0.055385 0.014026 -0.002824 0.006163 0.023112 3C 2dxz -0.027138 0.054063 -0.007192 0.006596 -0.002853 -0.019861 3C 2dyz -0.038161 0.033267 0.005312 0.039460 0.039260 -0.026805 3C 2dx2y2 -0.022216 0.013111 0.015350 0.016324 0.035044 -0.001192 3C 2dxy 0.052469 -0.084027 0.004018 -0.008255 0.013231 0.046524 3C 1f0 -0.040735 0.051474 -0.010547 0.010460 0.011042 -0.031197 3C 1f+1 0.038615 -0.051889 0.014625 -0.011551 -0.002521 0.032077 3C 1f-1 0.026399 -0.032369 0.007779 -0.004126 -0.003731 0.020804 3C 1f+2 0.024973 -0.036609 0.012981 0.000117 0.007411 0.024503 3C 1f-2 -0.035620 0.041424 -0.015518 0.009673 0.001817 -0.029156 3C 1f+3 -0.051592 0.076588 -0.015276 0.012593 0.009126 -0.041423 3C 1f-3 -0.008980 0.012660 0.001020 0.002793 0.009014 -0.006261 4C 1s -0.000039 -0.000229 -0.000355 0.000623 0.000539 0.000476 4C 2s -0.000356 -0.000688 -0.000477 0.000369 0.001426 0.000736 4C 3s 0.017225 0.024846 -0.030500 0.053296 -0.031159 0.017203 4C 4s -0.071612 -0.112445 0.157535 -0.286471 0.111616 -0.094072 4C 5s -0.021716 -0.177111 -0.135151 0.012405 -0.125725 0.080625 4C 1pz 0.000137 -0.000248 0.010105 -0.002404 0.006964 -0.004130 4C 1px 0.001352 0.004919 -0.000712 -0.005551 -0.001538 -0.003494 4C 1py -0.000424 0.002377 0.003870 -0.002137 0.000702 -0.001855 4C 2pz 0.024645 0.003614 -0.105207 -0.037443 -0.028025 -0.023146 4C 2px -0.013583 -0.102167 0.037869 0.090401 -0.179954 0.063147 4C 2py 0.015723 -0.037887 -0.034539 0.009691 -0.077613 0.005955 4C 3pz -0.000303 -0.267324 -0.156676 -0.133337 0.029009 -0.231425 4C 3px 0.047745 -0.104063 0.004081 -0.078883 -0.002394 -0.039735 4C 3py 0.022664 -0.198302 -0.083923 -0.116881 0.006698 -0.165540 4C 1dz2 -0.024962 -0.006722 -0.030580 -0.004956 0.001159 0.019867 4C 1dxz 0.032770 0.016465 0.038795 0.017598 -0.014750 -0.014956 4C 1dyz 0.025674 0.017306 0.039371 0.011371 -0.006640 -0.011772 4C 1dx2y2 0.040462 0.011665 0.058754 -0.003758 0.004454 -0.039594 4C 1dxy -0.056808 -0.020152 -0.075838 -0.018657 -0.006483 0.037520 4C 2dz2 0.013137 0.020872 0.029232 -0.008101 0.068452 -0.006234 4C 2dxz -0.033008 -0.021382 0.012476 0.049926 -0.047858 0.023847 4C 2dyz -0.012067 -0.014121 0.035009 -0.035991 0.032052 -0.031394 4C 2dx2y2 0.000296 -0.022198 -0.009896 -0.022101 -0.015684 -0.038096 4C 2dxy -0.033275 -0.037508 0.002906 -0.006535 -0.039225 0.043408 4C 1f0 0.061339 0.026229 0.074681 0.022765 -0.017058 -0.048188 4C 1f+1 -0.048689 -0.018029 -0.075845 -0.011606 0.012235 0.041069 4C 1f-1 -0.035901 -0.012519 -0.068650 -0.013823 0.002479 0.026375 4C 1f+2 -0.029591 -0.008537 -0.037063 -0.025054 0.013501 0.011503 4C 1f-2 0.038585 0.004770 0.049640 0.012372 -0.000344 -0.029458 4C 1f+3 0.081186 0.027232 0.097317 -0.001031 0.001055 -0.062758 4C 1f-3 0.027825 0.014117 0.026483 0.004729 0.015390 -0.018995 5C 1s 0.000003 0.000111 -0.000014 -0.000672 0.000804 0.000079 5C 2s 0.000107 -0.000140 0.000290 -0.000650 0.002103 0.000293 5C 3s 0.003357 0.008059 -0.020904 -0.024061 -0.079915 -0.000333 5C 4s -0.019998 -0.012994 0.096309 0.141313 0.342803 -0.002322 5C 5s 0.018846 0.190378 0.070883 -0.100637 0.012999 0.033054 5C 1pz 0.000285 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0.006750 0.007589 -0.023962 30O 1f-3 -0.158597 0.206948 -0.060954 0.037516 0.007724 -0.138019 31O 1s 0.000152 -0.000303 -0.001109 -0.000353 0.000108 0.000530 31O 2s 0.000645 -0.000986 -0.003376 -0.001435 0.000672 0.001821 31O 3s -0.011400 0.008425 0.032095 0.023349 -0.013699 -0.021406 31O 4s 0.054060 0.007219 -0.039991 -0.114284 0.066845 0.070291 31O 5s -0.002265 -0.219130 -0.340010 0.038312 -0.020387 -0.061919 31O 1pz 0.002492 0.014031 -0.010013 -0.010098 -0.005935 0.015661 31O 1px 0.001324 0.001448 -0.011682 -0.000585 0.003782 0.006073 31O 1py -0.002155 0.012043 0.008348 -0.004096 0.001227 0.007627 31O 2pz 0.032677 0.001003 -0.005113 -0.000650 0.037548 -0.003632 31O 2px -0.017903 0.002968 0.052728 0.026004 -0.028618 -0.023834 31O 2py 0.016375 0.006540 -0.006624 0.028362 -0.020675 -0.002317 31O 3pz -0.038701 -0.056771 0.050406 -0.050007 -0.062908 -0.043280 31O 3px -0.011046 0.111709 0.092150 0.024291 0.031219 -0.041869 31O 3py -0.017355 -0.008109 -0.061171 0.029521 0.018593 -0.088804 31O 1dz2 -0.049677 -0.045660 0.018277 0.001538 0.002315 0.002471 31O 1dxz 0.010575 0.016349 -0.008458 -0.010487 -0.006980 0.030369 31O 1dyz 0.017809 0.018569 0.010503 -0.009109 -0.001881 -0.010189 31O 1dx2y2 -0.023749 -0.017058 0.011920 0.001094 0.006155 0.016719 31O 1dxy 0.019298 0.029785 0.002427 -0.007279 0.006138 0.019622 31O 2dz2 0.016606 0.030606 -0.002619 -0.003017 0.006297 0.016970 31O 2dxz -0.019646 -0.020942 0.009736 0.009212 -0.006409 -0.013867 31O 2dyz -0.005053 0.003787 0.015232 0.003575 -0.009988 -0.004934 31O 2dx2y2 0.004934 0.011420 -0.000911 -0.001338 -0.005362 0.009947 31O 2dxy -0.013072 -0.021165 0.004044 -0.006482 0.004192 -0.010363 31O 1f0 -0.154673 -0.181592 0.052195 0.021605 -0.002798 -0.101441 31O 1f+1 -0.024523 -0.043867 0.008059 0.011892 -0.006727 -0.039013 31O 1f-1 0.244949 0.360182 -0.088387 -0.084087 0.021332 0.249459 31O 1f+2 0.079050 0.083810 -0.022689 -0.021983 0.013661 0.036077 31O 1f-2 -0.007388 0.019055 -0.005167 -0.006982 0.008343 0.030112 31O 1f+3 -0.065763 -0.065018 0.026399 0.005869 -0.006357 -0.019290 31O 1f-3 -0.157365 -0.203058 0.063198 0.036699 -0.003046 -0.129057 32O 1s -0.000056 -0.000208 0.000541 -0.001640 0.001697 -0.000140 32O 2s -0.000238 -0.000616 0.001538 -0.005366 0.005596 -0.000523 32O 3s 0.003285 0.003869 -0.009149 0.053970 -0.057973 0.006408 32O 4s -0.018551 -0.014248 0.027230 -0.131491 0.146423 -0.018149 32O 5s 0.067593 0.086441 -0.169422 0.163232 -0.190080 0.007615 32O 1pz 0.000523 0.001184 0.000386 0.005992 -0.005835 0.004263 32O 1px -0.003546 -0.002316 0.002959 -0.025722 0.023704 -0.004022 32O 1py -0.001380 -0.002761 0.006534 -0.026923 0.026639 -0.006368 32O 2pz 0.001103 0.002308 -0.005774 -0.009516 0.010651 -0.019393 32O 2px 0.005074 -0.000652 0.008649 0.057627 -0.054808 0.007602 32O 2py 0.004754 0.011235 -0.026519 0.076114 -0.072899 0.017206 32O 3pz -0.003024 0.056160 0.021062 -0.057204 0.061494 -0.055928 32O 3px 0.009314 0.017626 0.017636 0.136593 -0.147886 0.013358 32O 3py 0.016321 0.043154 -0.093877 0.056549 -0.035278 -0.005658 32O 1dz2 -0.007960 -0.022682 0.007420 -0.028433 0.024377 -0.021593 32O 1dxz -0.006803 0.021288 0.014236 0.028999 -0.028451 0.049503 32O 1dyz 0.001626 0.018625 0.012269 0.005275 -0.004581 0.039057 32O 1dx2y2 0.005195 0.005322 0.014903 -0.093231 0.085168 0.006099 32O 1dxy -0.001924 0.013302 -0.010486 0.012740 -0.009890 0.013989 32O 2dz2 -0.003059 -0.001425 0.002627 -0.005521 0.006762 -0.016564 32O 2dxz -0.002831 0.001984 -0.000821 0.015186 -0.013800 0.020571 32O 2dyz 0.001142 0.008973 -0.000386 0.001573 -0.000658 0.004196 32O 2dx2y2 0.001186 -0.001891 0.006037 -0.042680 0.039601 -0.002713 32O 2dxy 0.000080 -0.000665 0.009331 0.013007 -0.013939 0.003746 32O 1f0 -0.000934 -0.044980 0.027333 -0.315627 0.298809 -0.153334 32O 1f+1 0.011854 0.039443 -0.038583 0.284612 -0.270659 0.187583 32O 1f-1 -0.009353 0.007674 -0.019367 0.276863 -0.261613 0.054019 32O 1f+2 -0.018450 -0.059660 -0.012935 0.066894 -0.059575 -0.220624 32O 1f-2 -0.013853 0.005727 0.012152 0.325048 -0.307090 0.099559 32O 1f+3 -0.039510 -0.005510 0.091452 -0.274315 0.262052 0.049544 32O 1f-3 -0.014216 -0.020826 0.033122 0.308118 -0.290591 0.027617 33O 1s 0.000027 -0.000852 0.000203 -0.000133 -0.000685 -0.000127 33O 2s 0.000212 -0.002387 0.000505 -0.000804 -0.002610 -0.000739 33O 3s -0.004158 0.017769 -0.001369 0.018373 0.033663 0.014149 33O 4s 0.021998 0.000008 -0.019532 -0.054078 -0.085833 -0.040051 33O 5s 0.018673 -0.167751 0.152801 -0.270612 -0.168325 -0.149178 33O 1pz -0.000340 -0.008832 0.013876 0.000824 0.001441 0.014011 33O 1px 0.000285 -0.007370 0.008793 -0.001022 -0.002884 0.003874 33O 1py 0.001151 -0.017228 -0.011058 0.005614 0.001744 -0.015194 33O 2pz -0.011144 0.021501 -0.005564 -0.053118 -0.038874 -0.043245 33O 2px -0.020887 0.029379 -0.003833 0.042933 0.047169 0.030784 33O 2py 0.022594 0.031568 -0.008499 -0.013046 -0.009917 0.006922 33O 3pz 0.005378 0.090981 -0.064542 0.054273 0.034426 -0.023366 33O 3px 0.013333 -0.039619 -0.052449 0.050167 0.017386 0.016597 33O 3py -0.041192 0.045632 -0.009667 0.040419 0.048902 0.094887 33O 1dz2 0.044689 -0.016973 -0.035888 -0.007254 0.000385 -0.000080 33O 1dxz 0.004211 -0.004437 0.004119 0.002135 0.015285 0.020818 33O 1dyz -0.031122 -0.006342 0.035236 -0.007664 -0.006690 -0.002105 33O 1dx2y2 0.006701 0.002391 0.000950 -0.008356 0.005553 0.025759 33O 1dxy 0.026384 -0.017511 -0.030400 0.008425 0.006948 -0.021703 33O 2dz2 -0.008236 0.000919 0.023194 -0.016922 -0.010701 0.006612 33O 2dxz 0.003464 -0.004047 -0.000951 0.023745 0.021373 0.013500 33O 2dyz 0.013655 -0.013238 -0.013632 -0.004444 -0.008166 -0.017126 33O 2dx2y2 0.007594 0.000041 -0.010809 -0.007666 -0.006239 -0.009821 33O 2dxy -0.019215 0.003750 0.029293 -0.001828 0.003418 0.016644 33O 1f0 0.282471 -0.110252 -0.401555 0.070693 0.024646 -0.275828 33O 1f+1 0.016713 -0.007202 -0.045569 0.003382 0.005067 -0.039803 33O 1f-1 -0.025003 0.005976 0.025597 -0.023287 -0.015321 -0.001631 33O 1f+2 0.071456 -0.037403 -0.145062 0.035313 0.008047 -0.109877 33O 1f-2 0.089150 -0.034298 -0.130097 0.030380 0.007158 -0.081327 33O 1f+3 0.145986 -0.043964 -0.152387 0.012370 0.024521 -0.081144 33O 1f-3 -0.079901 0.029886 0.108264 -0.031082 0.003260 0.065521 34O 1s -0.000279 -0.000160 0.001053 0.000015 -0.000330 -0.000400 34O 2s -0.001111 -0.000651 0.003239 0.000454 -0.001385 -0.001538 34O 3s 0.015615 0.007728 -0.030935 -0.014951 0.023056 0.020401 34O 4s -0.055913 -0.036362 0.046348 0.057395 -0.072534 -0.062779 34O 5s -0.031679 0.035851 0.220994 0.249999 -0.149182 -0.059857 34O 1pz -0.002107 -0.012104 0.016790 -0.000301 0.002036 -0.022309 34O 1px 0.001922 -0.000525 -0.003358 -0.005548 0.002592 0.000150 34O 1py 0.000401 -0.013797 -0.010551 0.009303 -0.005978 -0.014672 34O 2pz -0.019921 -0.009534 -0.031415 0.010972 -0.004338 0.034504 34O 2px -0.033577 -0.008438 0.042873 0.082824 -0.060703 -0.033743 34O 2py -0.020146 0.005208 0.026516 -0.034485 0.031741 0.024306 34O 3pz 0.047254 0.037695 -0.050403 -0.071311 0.020868 0.056770 34O 3px 0.007491 -0.055130 -0.040951 0.027288 -0.026488 -0.037335 34O 3py 0.017710 0.043822 0.063946 0.079925 -0.059555 0.009254 34O 1dz2 0.018222 0.008642 -0.001928 0.001997 0.012483 -0.026336 34O 1dxz 0.039409 0.044429 -0.009416 -0.000688 -0.002253 0.020348 34O 1dyz -0.019661 -0.019893 -0.014421 -0.000905 -0.008098 0.007373 34O 1dx2y2 0.026516 0.019091 -0.010891 0.005932 0.000375 -0.005360 34O 1dxy 0.025196 0.026857 -0.010204 -0.012769 0.007013 0.022874 34O 2dz2 0.010367 0.005171 -0.006681 -0.014608 0.013764 0.007950 34O 2dxz -0.022491 -0.031500 0.009780 0.008942 -0.003997 -0.011532 34O 2dyz 0.003447 0.002023 -0.010236 -0.002372 0.000671 0.002582 34O 2dx2y2 -0.011429 -0.014046 0.006533 0.025075 -0.016799 -0.014769 34O 2dxy -0.009531 -0.019837 -0.000917 -0.007749 0.014375 -0.003769 34O 1f0 -0.027666 -0.045271 0.004279 -0.006080 0.011994 -0.020394 34O 1f+1 0.226627 0.281155 -0.074415 -0.051104 0.021577 0.163320 34O 1f-1 -0.112626 -0.203189 0.068396 0.043959 0.004474 -0.168642 34O 1f+2 0.044190 0.052264 -0.015701 -0.026462 0.006271 0.037304 34O 1f-2 -0.146521 -0.201345 0.054810 0.029100 -0.016281 -0.134062 34O 1f+3 -0.181677 -0.226148 0.060932 0.049514 -0.018725 -0.139093 34O 1f-3 0.087234 0.121916 -0.033619 -0.023453 -0.002710 0.079080 35O 1s 0.000133 0.000995 -0.000316 0.000094 0.000108 0.000297 35O 2s 0.000312 0.003035 -0.001078 0.000296 0.000818 0.000916 35O 3s 0.001967 -0.029184 0.012929 -0.002544 -0.021492 -0.009669 35O 4s -0.030689 0.031742 -0.021805 0.015568 0.109151 0.041355 35O 5s -0.002530 0.364140 -0.047108 -0.101607 0.056972 -0.154866 35O 1pz -0.000658 0.009939 -0.009026 0.009305 -0.004353 -0.008001 35O 1px -0.002213 -0.004424 -0.000690 0.008925 -0.006294 -0.001437 35O 1py -0.001815 0.012208 0.014210 -0.002438 -0.003766 0.024055 35O 2pz 0.021729 -0.025899 -0.007948 -0.020355 0.025352 -0.001564 35O 2px -0.001614 0.038793 -0.029528 -0.030158 0.072662 -0.014213 35O 2py -0.029947 -0.002277 -0.003970 -0.002621 0.032340 -0.038791 35O 3pz -0.022178 -0.094775 0.046800 0.017833 -0.021414 0.071815 35O 3px -0.017687 0.092721 0.057689 -0.051756 0.025708 0.074139 35O 3py 0.031287 -0.037286 -0.008072 -0.031474 0.029585 0.003354 35O 1dz2 -0.023969 0.012209 0.016748 0.003549 -0.005864 -0.020867 35O 1dxz -0.030285 0.007288 0.029493 -0.001181 -0.002763 0.005287 35O 1dyz 0.007619 0.019151 -0.004584 -0.005882 -0.007133 0.017824 35O 1dx2y2 -0.039820 0.008260 0.044670 -0.013654 0.008118 0.007565 35O 1dxy 0.023822 -0.006019 -0.030189 0.005918 -0.001843 -0.031409 35O 2dz2 0.000081 -0.000754 0.002400 0.005235 -0.010179 0.001804 35O 2dxz 0.013024 -0.004165 -0.023486 0.005945 0.011328 -0.012241 35O 2dyz 0.004714 0.010673 -0.008868 0.004077 0.001827 -0.002150 35O 2dx2y2 0.015761 -0.002393 -0.031194 -0.006249 0.014890 -0.017323 35O 2dxy -0.021592 0.016955 0.019538 -0.005353 0.011077 0.009172 35O 1f0 -0.072328 0.041960 0.134745 -0.034371 -0.010838 0.130371 35O 1f+1 -0.195368 0.079351 0.270019 -0.050049 -0.031429 0.160177 35O 1f-1 -0.094679 0.026595 0.100266 -0.026668 -0.014156 0.067680 35O 1f+2 -0.162169 0.068289 0.238367 -0.056572 -0.007020 0.173136 35O 1f-2 0.072371 -0.006569 -0.071450 0.004802 -0.008685 -0.021685 35O 1f+3 0.095579 -0.033445 -0.138731 0.018329 0.004889 -0.091240 35O 1f-3 0.140944 -0.050252 -0.181889 0.035823 0.017334 -0.110379 618 619 620 621 622 623 5.46175 5.46252 5.48524 5.48580 5.52321 5.52786 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.001187 0.000021 0.000536 0.000291 0.000316 0.000402 0Cu 2s 0.001607 -0.000009 0.000778 0.000448 0.000530 0.000598 0Cu 3s 0.019048 0.000277 0.008686 0.004768 0.005249 0.006536 0Cu 4s -0.032469 -0.000260 -0.015344 -0.008094 -0.009322 -0.011634 0Cu 5s 0.058865 -0.017759 0.062698 0.013621 0.020380 0.024616 0Cu 6s 0.010905 0.014971 -0.004505 -0.005248 -0.002728 0.005037 0Cu 1pz 0.003372 0.003178 0.001508 -0.000733 0.000499 -0.012699 0Cu 1px 0.000780 0.000189 0.000868 0.000061 -0.000321 -0.003038 0Cu 1py -0.000398 -0.000369 -0.000319 0.000336 0.005430 -0.005603 0Cu 2pz -0.013931 -0.013761 -0.006275 0.003500 -0.001947 0.049361 0Cu 2px -0.003161 -0.000700 -0.003770 -0.000114 0.001037 0.011851 0Cu 2py 0.001552 0.001554 0.001315 -0.001413 -0.021136 0.021614 0Cu 3pz 0.029425 0.033711 0.013450 -0.011355 0.003000 -0.073920 0Cu 3px 0.006517 0.001012 0.009339 -0.000810 0.000280 -0.018194 0Cu 3py -0.002535 -0.003402 -0.002740 0.003299 0.031932 -0.030994 0Cu 1dz2 0.025009 0.007350 -0.000674 0.003506 -0.001095 -0.001262 0Cu 1dxz -0.007896 -0.018650 0.003394 -0.012738 -0.000138 -0.000227 0Cu 1dyz -0.020065 -0.016753 0.007160 -0.005330 0.000157 0.004133 0Cu 1dx2y2 0.012724 -0.005773 0.001850 0.000582 -0.001070 -0.001710 0Cu 1dxy 0.004606 -0.003775 0.002306 0.000350 -0.000310 0.001352 0Cu 2dz2 -0.058037 -0.013642 -0.000178 -0.006393 0.002406 0.003950 0Cu 2dxz 0.015531 0.040573 -0.006474 0.027207 -0.000139 -0.001339 0Cu 2dyz 0.046109 0.040385 -0.018524 0.011459 -0.000034 -0.010188 0Cu 2dx2y2 -0.033028 0.011900 -0.003846 -0.002745 0.003177 0.004104 0Cu 2dxy -0.011199 0.009455 -0.006016 -0.001254 0.002144 -0.004324 0Cu 3dz2 0.070915 -0.005747 0.012759 -0.004991 -0.002877 -0.005989 0Cu 3dxz -0.010437 -0.039449 0.001529 -0.029441 0.003143 0.007003 0Cu 3dyz -0.067764 -0.078774 0.049085 -0.027712 -0.002716 0.020584 0Cu 3dx2y2 0.062287 -0.007039 0.004798 0.011002 -0.008475 -0.006117 0Cu 3dxy 0.017260 -0.021185 0.015819 0.000144 -0.008614 0.011226 0Cu 4pz -0.168728 -0.192014 -0.027318 0.020284 0.002310 -0.102282 0Cu 4px -0.045318 -0.026323 -0.036363 -0.005413 -0.019817 -0.015838 0Cu 4py 0.017529 0.014397 0.010457 -0.017176 0.040035 -0.059336 0Cu 4dz2 0.240666 0.260822 -0.051325 0.137198 0.004947 0.013172 0Cu 4dxz -0.172345 -0.267573 0.015810 -0.052884 0.010734 -0.029285 0Cu 4dyz 0.323350 0.324229 -0.232815 0.515822 -0.006286 -0.052439 0Cu 4dx2y2 -0.024244 -0.031637 -0.045711 0.083815 -0.007750 -0.001784 0Cu 4dxy 0.123812 0.125590 -0.094366 0.199544 0.015553 -0.040870 0Cu 1f0 0.002900 0.006670 -0.007168 0.022448 -0.026923 0.004682 0Cu 1f+1 0.015637 0.026030 -0.020306 0.030280 -0.005198 0.042550 0Cu 1f-1 0.015762 0.021600 -0.003831 0.004077 -0.039362 0.135267 0Cu 1f+2 -0.014022 -0.023244 0.008458 -0.016171 -0.007388 -0.102516 0Cu 1f-2 -0.019340 -0.018820 0.006303 -0.016180 -0.039495 0.030532 0Cu 1f+3 0.011818 0.022739 -0.007631 0.010395 0.021220 0.033192 0Cu 1f-3 0.002684 0.009465 -0.004297 0.007103 -0.017732 0.018265 1Cu 1s -0.001197 0.000070 0.000282 -0.000492 0.000319 0.000341 1Cu 2s -0.001615 0.000055 0.000400 -0.000733 0.000542 0.000506 1Cu 3s -0.019206 0.001055 0.004542 -0.008018 0.005312 0.005551 1Cu 4s 0.032700 -0.001585 -0.008271 0.013853 -0.009460 -0.009874 1Cu 5s -0.055343 -0.015482 0.046413 -0.038421 0.021354 0.020308 1Cu 6s -0.013678 0.014742 -0.000597 0.006137 0.000794 -0.000190 1Cu 1pz 0.003483 -0.002738 -0.001722 0.000111 -0.000524 0.013398 1Cu 1px 0.000660 -0.000028 -0.000691 0.000456 0.000370 0.003161 1Cu 1py -0.000420 0.000332 0.000447 0.000103 -0.005720 0.006019 1Cu 2pz -0.014357 0.011831 0.007452 -0.000059 0.002071 -0.052835 1Cu 2px -0.002605 -0.000006 0.003092 -0.001847 -0.001275 -0.012480 1Cu 2py 0.001632 -0.001401 -0.001845 -0.000448 0.022582 -0.023627 1Cu 3pz 0.030485 -0.029203 -0.018174 -0.003202 -0.003330 0.083363 1Cu 3px 0.005064 0.000603 -0.008228 0.003625 0.000359 0.019943 1Cu 3py -0.002623 0.003077 0.003969 0.001249 -0.035873 0.036273 1Cu 1dz2 -0.025844 0.008110 -0.002276 -0.002638 -0.001017 -0.000375 1Cu 1dxz 0.009567 -0.016575 0.009635 0.009009 -0.000068 -0.001187 1Cu 1dyz 0.021097 -0.015611 0.008503 0.000742 -0.000059 0.004097 1Cu 1dx2y2 -0.012474 -0.003944 0.000904 -0.001509 -0.000999 -0.001977 1Cu 1dxy -0.004393 -0.003020 0.001648 -0.001528 0.000242 0.000612 1Cu 2dz2 0.059700 -0.015743 0.002869 0.005573 0.002243 0.001545 1Cu 2dxz -0.019361 0.036144 -0.020045 -0.019710 -0.000385 0.001408 1Cu 2dyz -0.048965 0.038098 -0.021104 0.000042 0.000585 -0.010213 1Cu 2dx2y2 0.032617 0.007731 -0.001038 0.004477 0.003076 0.004737 1Cu 2dxy 0.010646 0.007747 -0.004181 0.004322 0.000752 -0.002382 1Cu 3dz2 -0.071170 -0.000837 0.013747 -0.002728 -0.002834 -0.001307 1Cu 3dxz 0.015274 -0.035265 0.017541 0.024360 0.003760 0.001297 1Cu 3dyz 0.073872 -0.074510 0.055127 -0.002367 -0.003817 0.020814 1Cu 3dx2y2 -0.062827 -0.001323 -0.002845 -0.012099 -0.008326 -0.007292 1Cu 3dxy -0.016336 -0.017981 0.012490 -0.008951 -0.006493 0.007816 1Cu 4pz -0.180227 0.168254 0.036849 0.004120 -0.001289 0.074245 1Cu 4px -0.042280 0.018300 0.026917 -0.020853 0.018374 0.009994 1Cu 4py 0.016578 -0.012510 -0.017876 -0.009481 -0.029633 0.045247 1Cu 4dz2 -0.260662 0.235636 -0.107740 -0.086374 0.004305 -0.001693 1Cu 4dxz 0.196225 -0.244666 0.040668 0.037476 0.008615 -0.007430 1Cu 4dyz -0.347285 0.285465 -0.457889 -0.315870 -0.005246 -0.066663 1Cu 4dx2y2 0.025995 -0.029128 -0.082255 -0.049316 -0.003494 -0.001385 1Cu 4dxy -0.130594 0.109034 -0.182394 -0.121228 0.011795 -0.037165 1Cu 1f0 0.002063 -0.003883 0.018135 0.016248 0.039015 -0.000643 1Cu 1f+1 0.018214 -0.025469 0.034626 0.016212 0.007645 -0.045213 1Cu 1f-1 0.022614 -0.025674 0.007634 0.002956 0.055749 -0.194975 1Cu 1f+2 -0.019871 0.025897 -0.018074 -0.010360 0.013018 0.136629 1Cu 1f-2 -0.023215 0.018809 -0.014287 -0.011421 0.053163 -0.046909 1Cu 1f+3 0.017460 -0.024949 0.013368 0.005578 -0.026052 -0.048062 1Cu 1f-3 0.004708 -0.009511 0.008127 0.004772 0.018492 -0.014685 2C 1s 0.000004 0.000398 -0.000137 0.000082 -0.000330 -0.000924 2C 2s -0.000138 -0.000059 0.000252 -0.000159 -0.000823 -0.000941 2C 3s 0.011709 0.054631 -0.035905 0.020718 0.000751 -0.035779 2C 4s -0.047578 -0.266852 0.143629 -0.103153 0.029638 0.196350 2C 5s 0.607137 -0.201465 0.330828 0.028320 0.020455 0.039095 2C 1pz -0.000209 0.005706 -0.004917 0.003571 0.000431 0.009900 2C 1px -0.000442 0.001325 -0.001483 -0.000670 0.008761 -0.032401 2C 1py -0.003158 0.003020 -0.002706 0.000838 0.000150 -0.006739 2C 2pz 0.003272 -0.117139 0.049566 -0.050514 0.015051 -0.017293 2C 2px -0.045491 -0.021260 0.004083 -0.028435 -0.072725 0.280676 2C 2py 0.007745 -0.068250 0.024088 -0.031057 0.033438 0.098634 2C 3pz 0.111978 -0.076110 0.091000 -0.004627 0.022315 0.020814 2C 3px 0.091252 0.006900 0.029940 0.027478 0.013997 0.007956 2C 3py 0.086137 -0.044160 0.062623 -0.002489 -0.033753 0.010799 2C 1dz2 0.003723 -0.008144 0.004526 -0.002605 -0.022977 -0.017261 2C 1dxz -0.003913 0.004831 -0.004183 -0.001685 -0.026163 0.039375 2C 1dyz 0.001169 -0.011560 0.006716 -0.002033 0.024113 0.006699 2C 1dx2y2 -0.001906 0.002188 -0.001933 -0.000426 -0.019808 -0.002688 2C 1dxy 0.003367 0.005493 -0.001752 0.001527 -0.006010 0.033500 2C 2dz2 -0.011569 -0.033917 0.009582 -0.016511 -0.013462 -0.104695 2C 2dxz 0.033210 0.012695 0.000114 0.005639 -0.075493 0.198240 2C 2dyz -0.014689 -0.039994 0.014592 -0.024419 0.039106 0.014685 2C 2dx2y2 -0.017240 0.007381 -0.002250 -0.003639 -0.019212 0.003492 2C 2dxy 0.013247 0.008845 -0.000330 0.011313 -0.027336 0.151292 2C 1f0 -0.014722 -0.018485 0.007235 -0.009385 -0.023254 -0.087860 2C 1f+1 0.014959 0.009049 -0.000985 0.001421 -0.038594 0.096280 2C 1f-1 0.009714 -0.012750 0.011730 -0.006581 0.003729 -0.020706 2C 1f+2 0.008165 0.016863 -0.007661 0.002698 -0.045365 0.013005 2C 1f-2 -0.014885 -0.002802 -0.000980 0.003465 -0.039171 0.122089 2C 1f+3 -0.013833 -0.001011 -0.003796 0.002084 -0.002767 0.015940 2C 1f-3 -0.009383 -0.010665 0.005625 -0.003702 0.030891 -0.030695 3C 1s 0.000053 -0.000196 0.000027 0.000087 -0.000388 -0.000003 3C 2s 0.000154 0.000167 -0.000427 0.000170 -0.000792 -0.000252 3C 3s 0.009811 -0.032794 0.035767 -0.002820 -0.009143 0.013494 3C 4s -0.058145 0.150530 -0.152290 -0.006822 0.085570 -0.057430 3C 5s 0.371949 0.333078 -0.261266 0.134092 0.047584 -0.057098 3C 1pz -0.000285 -0.002831 0.002289 -0.000620 0.000490 0.001709 3C 1px 0.001371 0.000504 0.002052 0.000640 -0.009911 -0.005754 3C 1py -0.001122 0.003986 -0.004805 0.000758 -0.003944 -0.003826 3C 2pz -0.026129 0.035352 -0.029198 -0.014812 0.049398 -0.010545 3C 2px 0.023609 0.012089 -0.009617 0.016775 0.106903 0.048536 3C 2py 0.025054 -0.061142 0.059600 0.021046 -0.010762 0.039252 3C 3pz 0.061338 0.067353 -0.051179 0.031719 -0.037765 -0.026639 3C 3px -0.029866 0.021881 -0.045944 -0.026440 -0.005251 -0.014061 3C 3py -0.094686 -0.088190 0.069679 -0.045338 -0.036767 0.010481 3C 1dz2 0.000486 -0.003503 0.001816 -0.001345 0.025110 0.009207 3C 1dxz -0.002791 0.005896 -0.003751 0.000196 0.022611 0.008197 3C 1dyz -0.002516 -0.003540 0.004583 0.002144 -0.023581 -0.004989 3C 1dx2y2 0.000670 0.003052 -0.001081 0.001665 0.031012 0.014199 3C 1dxy -0.004907 -0.010929 0.004294 -0.004183 -0.013376 -0.006544 3C 2dz2 0.019367 -0.010483 0.008791 0.007371 0.010932 0.001089 3C 2dxz -0.017478 0.022962 -0.015377 -0.010236 0.046938 0.021966 3C 2dyz 0.003722 -0.017614 0.015371 0.006562 -0.026993 0.005579 3C 2dx2y2 -0.019596 -0.003477 -0.002000 -0.005700 0.070086 0.043500 3C 2dxy 0.026686 -0.003042 0.015952 0.005997 -0.064798 -0.030962 3C 1f0 -0.015135 -0.007844 0.000196 -0.001893 0.013339 0.008887 3C 1f+1 0.013654 0.009047 -0.002361 -0.001091 0.016843 0.001823 3C 1f-1 0.010662 0.006378 0.000241 0.003089 -0.043940 -0.013884 3C 1f+2 0.004729 0.002769 0.002624 -0.000972 0.026363 0.018824 3C 1f-2 -0.009955 -0.016233 0.010124 0.000935 -0.052508 -0.023083 3C 1f+3 -0.018390 0.010743 -0.014035 -0.000175 0.016411 0.009713 3C 1f-3 -0.007396 0.003435 -0.003995 0.000217 0.051373 0.027666 4C 1s -0.000160 -0.000649 0.001005 -0.001309 -0.000048 0.000414 4C 2s 0.000093 -0.000787 0.001558 -0.001984 -0.000315 0.000308 4C 3s -0.028593 -0.052409 0.038908 0.005049 0.017641 0.046466 4C 4s 0.091604 0.254679 -0.217940 0.021104 -0.065396 -0.227592 4C 5s -0.199640 -0.328759 0.208852 -0.136544 -0.032639 0.063554 4C 1pz 0.002425 0.002196 0.001834 0.003488 0.009060 -0.030632 4C 1px 0.008205 0.016222 -0.009542 0.013577 -0.018859 0.080661 4C 1py 0.000633 0.008112 -0.004268 0.008777 -0.012956 0.011811 4C 2pz 0.037996 -0.128050 -0.001325 -0.022583 0.052387 0.114653 4C 2px -0.118926 0.087396 0.012266 -0.125643 0.084990 -0.175402 4C 2py -0.025349 -0.037165 0.002338 -0.070986 -0.077872 0.000045 4C 3pz 0.475782 -0.369722 0.452881 -0.002031 -0.071802 0.177618 4C 3px -0.074793 -0.164013 0.061947 -0.127832 0.020340 -0.191822 4C 3py 0.276447 -0.285815 0.304137 -0.049077 0.068434 0.041256 4C 1dz2 0.004717 -0.002418 -0.002840 -0.001289 0.055889 0.000438 4C 1dxz -0.015003 0.010453 -0.002287 0.000946 0.026429 -0.004454 4C 1dyz -0.020382 0.016037 -0.018474 0.001621 -0.029366 -0.010112 4C 1dx2y2 0.004037 0.005150 -0.002756 0.004481 0.038620 -0.001604 4C 1dxy 0.021794 0.008332 -0.005655 0.008978 0.004289 -0.001405 4C 2dz2 0.020377 -0.020960 0.017479 0.030996 0.018927 -0.219562 4C 2dxz -0.045738 0.077252 0.006637 -0.012079 -0.088399 0.344508 4C 2dyz 0.017203 0.025789 0.000485 0.027313 0.004577 -0.027701 4C 2dx2y2 0.015054 -0.004861 -0.024872 -0.004116 -0.028918 0.014850 4C 2dxy 0.005254 0.082516 -0.018826 -0.026564 -0.068271 0.236792 4C 1f0 -0.016761 -0.005236 0.005133 0.006289 0.113475 0.063381 4C 1f+1 0.010326 -0.020569 0.022804 -0.004860 0.083721 -0.063257 4C 1f-1 0.018706 -0.014086 0.008551 0.003387 -0.010120 0.119315 4C 1f+2 0.025088 0.001913 -0.010731 0.013728 0.075734 0.071436 4C 1f-2 -0.006275 -0.021722 0.014270 -0.008427 0.071879 -0.179977 4C 1f+3 -0.025392 -0.029141 -0.000236 0.005081 -0.023400 0.048499 4C 1f-3 0.000731 -0.020494 0.008229 0.003749 -0.075545 0.141211 5C 1s -0.000396 0.000459 -0.000816 -0.000685 -0.000081 0.000045 5C 2s -0.000260 0.000900 -0.001231 -0.001103 -0.000574 0.000071 5C 3s -0.019414 0.011488 -0.024829 0.030331 0.034386 -0.006578 5C 4s 0.066957 -0.061202 0.135910 -0.120405 -0.138885 0.030939 5C 5s -0.118647 0.282940 -0.298513 0.021593 -0.021383 -0.061802 5C 1pz 0.011028 -0.004947 0.006871 0.003195 -0.018641 -0.006958 5C 1px -0.008355 0.009173 -0.012286 -0.000662 0.023246 0.015390 5C 1py -0.005547 0.004825 -0.005664 -0.007103 0.004300 0.001826 5C 2pz -0.078214 -0.000165 -0.053146 -0.064342 -0.069297 -0.041347 5C 2px 0.183008 0.108724 0.107719 0.105204 -0.037929 -0.046512 5C 2py 0.064884 -0.038559 0.060267 0.080604 -0.123334 -0.020087 5C 3pz 0.121106 0.284961 -0.256966 0.045266 0.111296 -0.029549 5C 3px 0.258564 0.142812 -0.103670 0.210016 -0.036221 -0.066449 5C 3py -0.297203 -0.476181 0.433239 -0.124070 0.014101 0.113283 5C 1dz2 0.012808 -0.004617 -0.001985 0.000236 -0.062169 -0.024466 5C 1dxz -0.021327 0.005439 -0.002042 -0.001709 -0.027756 -0.009888 5C 1dyz 0.002465 0.016453 -0.014418 0.004487 0.034335 0.010451 5C 1dx2y2 0.019120 0.011692 -0.001412 0.002690 -0.042600 -0.015968 5C 1dxy -0.010321 0.003356 -0.004858 0.000604 -0.005079 -0.001485 5C 2dz2 -0.023661 -0.007606 -0.012279 -0.008215 0.002966 -0.012903 5C 2dxz 0.007990 -0.002368 0.010530 0.042782 0.066429 0.045796 5C 2dyz -0.010282 0.023408 0.002950 0.009810 0.059640 0.020299 5C 2dx2y2 0.022866 0.045166 0.017616 0.003581 0.088203 0.035896 5C 2dxy -0.055841 -0.056763 -0.025680 -0.052794 -0.093768 -0.062959 5C 1f0 -0.017767 -0.006259 0.006596 0.003748 -0.044484 -0.020826 5C 1f+1 0.000899 0.001697 -0.009101 0.000961 -0.026580 -0.002031 5C 1f-1 0.002945 0.007460 -0.000946 -0.006174 0.130249 0.042452 5C 1f+2 0.013001 -0.016696 0.010718 -0.003314 -0.027280 -0.009347 5C 1f-2 -0.028143 -0.017280 -0.007458 -0.007566 0.114234 0.061917 5C 1f+3 -0.027910 -0.017366 -0.011224 0.000413 0.042110 0.011693 5C 1f-3 -0.006797 -0.024366 0.019003 -0.003050 -0.110240 -0.046343 6C 1s 0.000372 0.000459 -0.000332 0.001058 -0.000188 -0.000006 6C 2s 0.000181 0.000901 -0.000474 0.001658 -0.000526 0.000120 6C 3s 0.021625 0.011707 -0.036130 -0.012641 0.012588 -0.017807 6C 4s -0.077290 -0.060114 0.175043 0.028012 -0.033889 0.085087 6C 5s 0.098994 0.293462 -0.264520 0.141399 -0.033639 -0.064629 6C 1pz 0.010449 0.005444 -0.004278 0.006260 0.017537 0.006389 6C 1px -0.006968 -0.009782 0.010502 -0.006789 -0.024566 -0.015718 6C 1py -0.005357 -0.004694 0.000984 -0.009244 -0.002569 -0.000448 6C 2pz -0.074010 -0.001383 0.010815 -0.081160 0.084329 0.031789 6C 2px 0.180043 -0.089516 -0.040695 0.140322 0.049832 0.055079 6C 2py 0.062597 0.033613 -0.007040 0.100097 0.100201 -0.002537 6C 3pz 0.146100 -0.266533 0.240368 -0.098477 -0.112884 0.028550 6C 3px 0.269298 -0.114827 0.194776 0.122588 0.035343 0.069543 6C 3py -0.338876 0.438761 -0.428898 0.125919 -0.011175 -0.107582 6C 1dz2 -0.012554 -0.003542 -0.001751 0.001208 -0.062718 -0.017698 6C 1dxz 0.020625 0.005385 -0.000820 0.002637 -0.029021 -0.006732 6C 1dyz -0.003082 0.015587 -0.014552 0.004060 0.032681 0.005845 6C 1dx2y2 -0.020062 0.009515 -0.002238 -0.001180 -0.044600 -0.012502 6C 1dxy 0.009612 0.001557 -0.003996 0.001876 -0.007895 -0.001863 6C 2dz2 0.024718 -0.004894 -0.005972 0.012917 -0.002941 -0.019460 6C 2dxz -0.004904 -0.004603 -0.013830 -0.040925 0.065508 0.041017 6C 2dyz 0.011436 0.021638 -0.002024 -0.008782 0.045366 0.014489 6C 2dx2y2 -0.025519 0.039073 0.013864 -0.011820 0.088582 0.032507 6C 2dxy 0.057968 -0.054474 0.005564 0.056463 -0.098800 -0.062727 6C 1f0 -0.018403 0.006603 -0.003393 0.006388 0.041987 0.016676 6C 1f+1 0.002978 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-0.001010 32O 1dxy -0.034797 0.032404 0.000531 -0.001739 -0.000976 -0.000268 32O 2dz2 0.024404 -0.022885 -0.086033 -0.046936 -0.000319 -0.004434 32O 2dxz -0.037824 0.033583 0.104980 0.056641 0.001656 0.001668 32O 2dyz -0.010739 0.018020 -0.157701 -0.089216 -0.001476 -0.011241 32O 2dx2y2 -0.021430 0.015337 0.043365 0.023422 -0.000357 0.002752 32O 2dxy -0.002923 0.007221 -0.062668 -0.035156 0.000040 -0.003936 32O 1f0 0.126807 -0.122467 -0.607948 -0.335383 -0.010114 -0.016722 32O 1f+1 -0.231855 0.292880 -0.648461 -0.383767 -0.001146 -0.056996 32O 1f-1 0.059298 -0.038952 0.083992 0.048044 0.003318 0.003737 32O 1f+2 0.535871 -0.512881 -0.216174 -0.092077 -0.002614 0.021764 32O 1f-2 -0.042957 0.071095 -0.056041 -0.036008 0.004777 -0.015953 32O 1f+3 -0.351896 0.306258 0.014314 -0.013217 -0.005843 -0.011121 32O 1f-3 0.087710 -0.066415 0.021663 0.016110 0.006710 -0.002653 33O 1s -0.000074 0.000725 -0.000004 -0.000282 -0.000847 0.003240 33O 2s 0.000194 0.002744 0.000200 -0.000762 -0.002681 0.010509 33O 3s -0.010801 -0.031910 -0.012779 0.005617 0.017868 -0.080866 33O 4s 0.035203 0.084096 0.070628 -0.006221 -0.026397 0.175021 33O 5s 0.193575 0.136373 -0.020360 -0.013998 0.053778 -0.168172 33O 1pz 0.003255 -0.003031 -0.000500 -0.003976 -0.004896 -0.035179 33O 1px 0.007086 0.007358 -0.001236 -0.000781 -0.023303 0.057451 33O 1py -0.017344 -0.004070 0.004180 -0.009769 0.020714 0.004655 33O 2pz 0.028256 0.033511 0.027672 0.016065 0.026670 0.050615 33O 2px -0.049404 -0.048187 -0.030481 -0.001386 0.039804 -0.111700 33O 2py 0.041514 0.019541 -0.008967 0.027253 -0.047116 -0.017300 33O 3pz -0.001337 -0.075079 0.031502 0.026434 0.023886 -0.189250 33O 3px -0.071530 -0.026934 0.039232 -0.095240 -0.031106 0.040073 33O 3py -0.056964 -0.112428 0.049128 -0.060210 0.064138 -0.078192 33O 1dz2 0.001771 0.004850 0.000710 0.002644 0.017026 -0.044267 33O 1dxz 0.005616 -0.006475 0.003654 -0.000061 -0.021969 -0.052916 33O 1dyz 0.012030 0.001700 0.000045 0.002514 -0.001318 -0.075663 33O 1dx2y2 0.010666 0.007821 -0.002735 0.005925 -0.055726 0.032785 33O 1dxy -0.019232 -0.007759 0.003560 -0.000974 0.059904 -0.020295 33O 2dz2 0.007617 0.009694 -0.000612 0.001740 0.000755 -0.009460 33O 2dxz -0.017257 -0.009672 -0.015362 -0.001249 -0.009375 0.020056 33O 2dyz 0.006525 0.014002 -0.001880 0.002519 0.003438 -0.017283 33O 2dx2y2 0.007657 0.000646 0.010662 0.001171 0.004781 -0.017043 33O 2dxy 0.000770 -0.008029 -0.000699 0.000627 0.004866 -0.011508 33O 1f0 -0.104358 0.037174 0.006877 0.005863 -0.114138 -0.041014 33O 1f+1 -0.014297 -0.002921 0.009062 0.001459 -0.052134 -0.094514 33O 1f-1 0.019482 -0.009882 0.016278 0.011667 0.118975 -0.326355 33O 1f+2 -0.063923 0.009743 0.002145 -0.006854 0.026132 0.038982 33O 1f-2 -0.044597 -0.003886 0.013075 -0.002764 0.087556 0.017036 33O 1f+3 -0.019528 0.018792 0.011561 0.020462 -0.175425 -0.155559 33O 1f-3 0.018168 -0.017121 0.008157 -0.002962 0.193170 -0.200003 34O 1s 0.000108 -0.000561 0.000055 0.000193 -0.000778 -0.000299 34O 2s 0.000851 -0.002149 0.000048 0.000859 -0.002611 -0.001023 34O 3s -0.018402 0.026387 0.006383 -0.015543 0.021473 0.008333 34O 4s 0.055708 -0.068486 -0.037183 0.067673 -0.050072 -0.025177 34O 5s 0.217078 -0.111243 -0.057107 -0.054137 0.000600 0.031334 34O 1pz -0.004879 0.001882 -0.002144 -0.000131 0.019919 0.003066 34O 1px -0.006571 0.002469 0.001365 -0.003426 0.022686 0.011330 34O 1py 0.006237 -0.003639 0.006392 0.005716 0.015848 0.002300 34O 2pz -0.003408 -0.003359 0.010109 -0.000874 -0.046235 -0.008979 34O 2px 0.068788 -0.036832 -0.035603 0.038050 -0.051587 -0.026860 34O 2py -0.042435 0.021702 -0.010924 -0.021384 -0.038335 -0.008274 34O 3pz -0.001236 0.033371 -0.049177 -0.010307 0.063092 0.025916 34O 3px 0.092743 -0.021589 0.078665 0.085843 0.030271 0.032032 34O 3py 0.101245 -0.094511 0.030158 -0.014779 -0.030979 -0.003944 34O 1dz2 -0.019009 0.000318 -0.000212 0.001238 0.049908 0.010718 34O 1dxz -0.002134 -0.002159 0.000530 -0.004238 -0.053652 -0.011957 34O 1dyz 0.003160 -0.001721 0.000795 -0.003251 -0.030624 -0.017233 34O 1dx2y2 -0.004338 -0.009642 0.008886 0.002770 -0.016053 -0.011656 34O 1dxy -0.005052 0.007009 0.000236 -0.000429 -0.058561 -0.018545 34O 2dz2 -0.014202 0.006602 0.005846 -0.005759 0.000771 -0.003464 34O 2dxz -0.011913 -0.002804 0.002459 -0.004101 -0.004445 -0.001207 34O 2dyz -0.000720 0.004435 -0.001036 0.001388 -0.006846 -0.003883 34O 2dx2y2 0.013230 -0.003439 -0.010838 0.011257 0.003278 -0.000803 34O 2dxy -0.020238 0.016477 0.002686 -0.002104 -0.001067 -0.000804 34O 1f0 -0.007259 0.003247 0.000996 -0.001602 0.036586 0.009177 34O 1f+1 0.082563 -0.025326 -0.011150 0.008033 0.215147 0.049931 34O 1f-1 -0.060389 0.018305 0.004708 0.002010 0.063239 0.024805 34O 1f+2 0.003619 -0.012860 0.015032 -0.009348 -0.201955 -0.076066 34O 1f-2 -0.069325 0.018758 0.016431 -0.005306 -0.162295 -0.085133 34O 1f+3 -0.049191 0.021504 0.001013 -0.005280 -0.059635 -0.008043 34O 1f-3 0.045395 -0.019266 0.000857 0.002325 0.122309 0.023225 35O 1s -0.000720 -0.000160 0.000052 -0.000174 0.000561 -0.002464 35O 2s -0.002358 -0.001110 0.000328 -0.000849 0.001955 -0.008302 35O 3s 0.025094 0.030495 -0.010127 0.017419 -0.019521 0.068451 35O 4s -0.086063 -0.146597 0.048740 -0.087421 0.059994 -0.173057 35O 5s 0.254784 0.013498 -0.069257 0.075134 -0.000104 0.040268 35O 1pz -0.003323 0.003067 -0.002939 0.002059 -0.013351 -0.005063 35O 1px -0.008322 0.011053 -0.005823 -0.001766 -0.021865 0.054661 35O 1py -0.002748 0.005976 -0.003364 -0.001292 0.016179 0.023999 35O 2pz 0.002345 -0.019442 0.014072 -0.010710 0.031773 0.020807 35O 2px 0.027996 -0.111172 0.043327 -0.020651 0.061113 -0.119063 35O 2py 0.030777 -0.059073 0.020552 -0.009312 -0.034027 -0.048183 35O 3pz -0.063304 0.000310 0.023448 -0.050015 -0.052981 0.159225 35O 3px -0.145551 0.165048 -0.140326 -0.113179 -0.019729 0.030067 35O 3py -0.170960 0.088165 -0.004413 -0.060670 0.008673 0.120112 35O 1dz2 -0.014455 0.006113 -0.005678 0.000301 -0.049622 0.063303 35O 1dxz 0.002363 -0.004124 -0.000182 -0.001831 0.021596 0.006708 35O 1dyz 0.010664 0.009109 -0.009750 -0.001492 0.013688 0.091753 35O 1dx2y2 -0.004771 -0.004045 0.009883 0.003465 0.035233 -0.036603 35O 1dxy 0.000588 -0.004392 0.007317 0.008391 -0.058661 -0.003142 35O 2dz2 -0.004070 0.016728 -0.008494 0.005516 -0.005880 -0.000933 35O 2dxz -0.006287 -0.011259 0.005467 -0.004538 0.004043 -0.005351 35O 2dyz -0.000607 -0.002324 -0.002264 -0.001617 -0.000427 0.013398 35O 2dx2y2 -0.009127 -0.011544 0.006435 -0.006368 0.000000 0.016453 35O 2dxy 0.012381 -0.025973 0.008008 -0.007157 -0.003214 0.013939 35O 1f0 0.050539 -0.012029 -0.006323 -0.001607 -0.045963 0.077764 35O 1f+1 0.084779 -0.002791 -0.020481 0.009552 -0.193855 0.103463 35O 1f-1 0.026847 -0.008587 -0.014207 -0.005197 -0.069214 0.186645 35O 1f+2 0.071986 -0.036466 0.009833 -0.001008 0.061771 -0.324724 35O 1f-2 -0.008650 0.014589 -0.010285 -0.003125 0.111785 0.202008 35O 1f+3 -0.023669 0.007753 0.000006 0.000605 -0.067096 -0.091592 35O 1f-3 -0.057112 0.013478 0.005444 -0.010743 0.205834 -0.089496 624 625 626 627 628 629 5.53009 5.53270 5.53459 5.54203 5.59751 5.59841 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000363 -0.000105 0.000356 0.000042 -0.000348 -0.000714 0Cu 2s -0.000484 -0.000281 0.000596 0.000090 -0.000667 -0.001356 0Cu 3s -0.005811 -0.001923 0.005903 0.000733 -0.005920 -0.012111 0Cu 4s 0.009765 0.004216 -0.011332 -0.001482 0.011586 0.024032 0Cu 5s -0.011374 -0.023300 0.026816 0.002796 -0.038302 -0.076225 0Cu 6s -0.018319 -0.060346 -0.028989 0.006475 -0.049037 -0.027562 0Cu 1pz -0.004821 0.001425 -0.000458 0.002408 -0.005414 0.006930 0Cu 1px -0.003899 0.000679 -0.000295 0.001147 -0.000183 0.003174 0Cu 1py 0.012112 -0.000792 0.000886 -0.001113 -0.007632 -0.005308 0Cu 2pz 0.018488 -0.005882 0.002340 -0.009340 0.021151 -0.027051 0Cu 2px 0.015092 -0.002701 0.001383 -0.004538 0.000659 -0.012347 0Cu 2py -0.047229 0.002511 -0.003809 0.004416 0.029873 0.020748 0Cu 3pz -0.025581 0.011221 -0.007487 0.013837 -0.033889 0.042934 0Cu 3px -0.021933 0.004756 -0.003647 0.007567 -0.000423 0.019286 0Cu 3py 0.071996 0.000188 0.008432 -0.007372 -0.048040 -0.033173 0Cu 1dz2 -0.002485 0.001786 -0.001103 -0.019643 0.002104 -0.004011 0Cu 1dxz -0.001168 -0.003180 0.001916 -0.009315 -0.002359 0.003634 0Cu 1dyz 0.003525 0.000281 0.000867 0.009105 0.001779 0.000662 0Cu 1dx2y2 0.000144 0.000437 0.002446 -0.014203 0.000091 0.001458 0Cu 1dxy 0.000414 -0.004192 -0.003658 -0.002409 -0.004504 -0.002814 0Cu 2dz2 0.006273 -0.004565 0.002622 0.047517 -0.006297 0.011329 0Cu 2dxz 0.002102 0.008454 -0.005428 0.022694 0.008187 -0.009282 0Cu 2dyz -0.009134 -0.001843 -0.002654 -0.020364 -0.006370 -0.003973 0Cu 2dx2y2 -0.001355 -0.002098 -0.005707 0.035031 -0.001656 -0.006997 0Cu 2dxy 0.000917 0.009322 0.008713 0.006290 0.012166 0.006887 0Cu 3dz2 -0.008601 0.013582 -0.008246 -0.070177 0.013490 -0.021149 0Cu 3dxz -0.001424 -0.023626 0.019264 -0.033380 -0.017710 0.010902 0Cu 3dyz 0.018884 0.011923 0.009330 0.025241 0.019112 0.014552 0Cu 3dx2y2 0.005290 0.008227 0.012152 -0.055346 0.006396 0.023247 0Cu 3dxy -0.005967 -0.017726 -0.019809 -0.011410 -0.017111 -0.005270 0Cu 4pz -0.058500 0.007466 -0.002385 0.021868 -0.012289 0.026599 0Cu 4px -0.042571 0.004077 -0.001611 0.001776 -0.003440 0.018247 0Cu 4py 0.087223 -0.014844 -0.005891 -0.000379 -0.024191 -0.015798 0Cu 4dz2 0.001561 -0.060759 0.111215 0.041651 -0.037199 0.069797 0Cu 4dxz 0.015271 0.109521 -0.078224 0.050337 0.095975 -0.118053 0Cu 4dyz -0.066353 -0.084197 0.060698 -0.094691 -0.029908 -0.010295 0Cu 4dx2y2 -0.029012 -0.046665 -0.090173 0.048524 -0.034650 -0.040754 0Cu 4dxy 0.035367 0.062265 0.089166 -0.013923 0.111081 0.081694 0Cu 1f0 -0.073330 0.018174 0.010482 0.006236 0.042598 0.059834 0Cu 1f+1 0.008891 0.007485 -0.006410 -0.006616 0.031062 -0.027016 0Cu 1f-1 -0.041419 0.027210 -0.005969 -0.008919 0.121938 -0.025011 0Cu 1f+2 -0.080763 -0.002711 0.022009 0.029391 -0.047580 0.103681 0Cu 1f-2 -0.095004 0.028650 0.012076 0.007514 0.069570 0.062278 0Cu 1f+3 0.076812 -0.016286 -0.017188 -0.024457 -0.015114 -0.081067 0Cu 1f-3 -0.042157 0.014095 0.011728 0.001712 0.029752 0.025188 1Cu 1s -0.000314 0.000213 -0.000343 0.000035 0.000421 0.000734 1Cu 2s -0.000386 0.000430 -0.000587 0.000077 0.000778 0.001390 1Cu 3s -0.004970 0.003660 -0.005714 0.000610 0.007106 0.012454 1Cu 4s 0.008113 -0.007208 0.011070 -0.001244 -0.013766 -0.024679 1Cu 5s -0.004375 0.028269 -0.025984 0.002156 0.045121 0.078754 1Cu 6s 0.000039 0.061411 0.028544 0.006622 0.046545 0.026384 1Cu 1pz 0.005337 0.001149 -0.001317 -0.002623 -0.004555 0.005849 1Cu 1px 0.004208 0.000047 -0.000719 -0.001221 -0.000089 0.002633 1Cu 1py -0.012619 0.002190 0.001612 0.001206 -0.006428 -0.004348 1Cu 2pz -0.020865 -0.004739 0.005532 0.010359 0.018285 -0.023545 1Cu 2px -0.016561 -0.000260 0.002974 0.004893 0.000277 -0.010552 1Cu 2py 0.049816 -0.008997 -0.006564 -0.004844 0.025899 0.017430 1Cu 3pz 0.031255 0.009052 -0.011182 -0.016451 -0.032620 0.042268 1Cu 3px 0.025760 0.001259 -0.005610 -0.008472 0.000322 0.018570 1Cu 3py -0.079131 0.016797 0.012048 0.008403 -0.046657 -0.030770 1Cu 1dz2 -0.002203 -0.001149 0.001312 -0.017979 -0.002266 0.004248 1Cu 1dxz -0.000845 0.003363 -0.001663 -0.008215 0.003087 -0.004485 1Cu 1dyz 0.002772 -0.000804 -0.001379 0.008398 -0.001821 -0.001338 1Cu 1dx2y2 -0.000506 -0.000325 -0.002322 -0.012880 -0.000291 -0.002353 1Cu 1dxy 0.002529 0.003913 0.003512 -0.002151 0.005570 0.003194 1Cu 2dz2 0.005582 0.003075 -0.003233 0.043505 0.006855 -0.012143 1Cu 2dxz 0.001251 -0.008942 0.005021 0.020018 -0.010233 0.011637 1Cu 2dyz -0.006943 0.003194 0.003947 -0.018841 0.006519 0.005533 1Cu 2dx2y2 0.000618 0.001995 0.005508 0.031784 0.002200 0.009329 1Cu 2dxy -0.004253 -0.009207 -0.008581 0.005624 -0.015116 -0.008019 1Cu 3dz2 -0.008753 -0.011714 0.009290 -0.063875 -0.015049 0.023804 1Cu 3dxz 0.001541 0.024653 -0.019437 -0.029474 0.022600 -0.016437 1Cu 3dyz 0.012852 -0.014497 -0.012178 0.023938 -0.019269 -0.017612 1Cu 3dx2y2 0.000658 -0.008622 -0.012298 -0.050306 -0.007818 -0.028232 1Cu 3dxy 0.002858 0.019301 0.020125 -0.009901 0.024232 0.008061 1Cu 4pz 0.048175 0.011032 -0.019732 -0.015295 0.020389 -0.024339 1Cu 4px 0.032842 -0.003191 -0.009243 0.000172 -0.004855 -0.003685 1Cu 4py -0.062586 0.015610 0.006206 -0.002047 0.026672 0.014544 1Cu 4dz2 0.000552 0.060462 -0.109912 0.042500 0.034872 -0.064169 1Cu 4dxz 0.002759 -0.113446 0.078326 0.047843 -0.094551 0.115517 1Cu 4dyz -0.051229 0.092251 -0.047765 -0.101803 0.024280 0.019172 1Cu 4dx2y2 -0.007055 0.048455 0.091001 0.048469 0.031404 0.039475 1Cu 4dxy 0.005171 -0.069521 -0.087538 -0.016137 -0.112191 -0.077688 1Cu 1f0 0.116139 -0.000029 0.006146 -0.012719 0.049006 0.083223 1Cu 1f+1 -0.002193 0.005797 -0.003127 0.005823 0.027693 -0.014927 1Cu 1f-1 0.062978 0.009102 -0.005323 0.015225 0.148900 -0.031945 1Cu 1f+2 0.116355 -0.015036 0.013017 -0.041287 -0.047695 0.122368 1Cu 1f-2 0.131822 0.005613 0.004613 -0.010328 0.082145 0.065768 1Cu 1f+3 -0.103111 -0.000904 -0.009746 0.031768 -0.011445 -0.087820 1Cu 1f-3 0.048732 0.001698 0.009239 -0.002296 0.016934 0.022183 2C 1s 0.000309 -0.000331 0.000477 0.000475 0.010237 -0.003480 2C 2s 0.000692 -0.000490 0.001213 0.001219 0.015582 -0.005344 2C 3s -0.009698 -0.031911 -0.000016 -0.016840 0.187306 -0.063552 2C 4s 0.031643 0.201460 -0.048468 0.049816 -1.472850 0.497972 2C 5s 0.073178 0.143865 -0.063727 0.034618 0.819679 -0.325581 2C 1pz -0.005288 -0.001500 -0.003628 -0.006626 -0.034719 0.010735 2C 1px 0.003514 -0.001766 -0.001198 0.001939 -0.007369 0.003108 2C 1py 0.000710 -0.001294 0.000015 0.000412 -0.027422 0.011546 2C 2pz 0.044847 0.107502 -0.020596 0.042860 -0.873403 0.296064 2C 2px -0.026555 0.042059 -0.005706 -0.016882 -0.191464 0.057066 2C 2py -0.015040 0.074146 -0.028702 -0.025728 -0.414488 0.126648 2C 3pz 0.011012 0.040469 -0.019824 -0.002747 0.161399 -0.058609 2C 3px -0.004806 0.001340 0.001121 -0.016332 0.034670 -0.009376 2C 3py 0.037964 0.033072 0.010717 0.063302 0.084613 -0.041962 2C 1dz2 0.020843 0.014283 0.040807 0.032132 -0.083538 0.030238 2C 1dxz 0.005231 0.010142 0.025585 0.012696 -0.031819 0.009903 2C 1dyz -0.013549 0.000936 -0.036847 -0.024832 -0.123434 0.040628 2C 1dx2y2 0.011684 0.004266 0.026547 0.022781 0.037317 -0.012301 2C 1dxy -0.003897 0.002422 -0.004218 -0.004063 -0.022085 0.005674 2C 2dz2 0.049734 0.034195 0.064499 0.061600 -0.148457 0.065194 2C 2dxz -0.003348 0.034543 0.056683 0.016328 -0.005391 0.000489 2C 2dyz -0.014284 0.018031 -0.065107 -0.031977 -0.308973 0.095082 2C 2dx2y2 0.006227 -0.006751 0.015890 0.005519 0.036504 -0.003654 2C 2dxy -0.027516 0.003613 -0.020602 -0.028821 -0.078738 0.019669 2C 1f0 0.041842 0.015526 0.067812 0.057188 -0.037654 0.024018 2C 1f+1 -0.003400 0.011888 0.021938 0.004832 -0.048445 0.015151 2C 1f-1 0.008068 0.007463 0.007104 0.010137 -0.100952 0.035805 2C 1f+2 0.021825 0.011682 0.063352 0.039008 0.078258 -0.020437 2C 1f-2 -0.007634 0.014390 0.019333 0.003041 -0.036100 0.010452 2C 1f+3 -0.003077 -0.001148 -0.001275 -0.005760 0.009394 -0.003437 2C 1f-3 -0.008628 -0.006354 -0.036478 -0.016582 -0.053347 0.014574 3C 1s 0.000303 -0.000052 0.000369 -0.000137 -0.003543 -0.010266 3C 2s 0.000381 0.000388 0.000562 -0.000607 -0.005417 -0.015619 3C 3s 0.006893 -0.008233 0.033581 0.017100 -0.065742 -0.188145 3C 4s -0.036256 0.014587 -0.214774 -0.065389 0.511967 1.474491 3C 5s -0.086069 -0.132211 -0.146397 -0.035592 -0.297985 -0.803171 3C 1pz 0.010707 0.000536 0.000426 -0.002883 0.008973 0.022128 3C 1px -0.030480 0.004133 0.002149 0.005870 0.007808 0.019885 3C 1py -0.005575 0.002626 -0.001665 -0.002585 -0.010305 -0.033334 3C 2pz -0.076615 -0.008699 -0.065452 0.033154 0.125208 0.380843 3C 2px 0.265733 -0.038581 -0.051588 -0.052192 0.066875 0.213798 3C 2py 0.011047 -0.016681 0.125162 0.039850 -0.302549 -0.877461 3C 3pz -0.007842 0.003019 -0.032042 -0.062217 -0.035844 -0.074174 3C 3px -0.006273 0.001701 -0.023259 -0.017828 -0.018091 -0.048785 3C 3py 0.028588 0.035021 0.036392 -0.006551 0.051423 0.157234 3C 1dz2 -0.026014 -0.036356 0.013908 0.031282 -0.006350 -0.018459 3C 1dxz 0.017997 -0.019545 0.000606 0.010085 0.011597 0.037792 3C 1dyz 0.020917 0.029876 -0.001073 -0.022072 -0.038122 -0.112894 3C 1dx2y2 0.010365 -0.042011 0.014552 0.019980 -0.029614 -0.079372 3C 1dxy -0.036332 0.005829 0.006735 0.007071 -0.019974 -0.063545 3C 2dz2 -0.083471 -0.035261 0.022264 0.038123 -0.027499 -0.056909 3C 2dxz 0.093893 -0.021569 -0.018529 -0.014169 0.009349 0.050000 3C 2dyz 0.080736 0.047570 0.009485 -0.040916 -0.096247 -0.303727 3C 2dx2y2 0.089892 -0.086327 0.040255 0.028534 -0.049511 -0.105064 3C 2dxy -0.188841 0.022743 0.029164 0.037024 -0.037267 -0.122004 3C 1f0 0.016377 -0.017897 0.005568 0.005621 -0.015658 -0.036984 3C 1f+1 -0.047118 -0.032978 0.009369 0.025480 0.013417 0.051079 3C 1f-1 0.061166 0.072659 -0.024500 -0.058221 0.002047 -0.017405 3C 1f+2 0.073839 -0.022309 0.005675 -0.003173 -0.032655 -0.086889 3C 1f-2 -0.067451 0.046257 -0.002360 -0.007058 -0.016125 -0.066273 3C 1f+3 0.083070 0.005801 -0.014721 -0.026248 0.022999 0.070816 3C 1f-3 0.085547 -0.044750 0.006385 0.003709 -0.028498 -0.064024 4C 1s -0.000260 -0.001676 0.000487 -0.000004 0.004690 -0.001614 4C 2s -0.000406 -0.003102 0.001104 0.000122 0.014538 -0.005042 4C 3s 0.000816 0.042403 -0.024021 -0.020863 -0.600628 0.214092 4C 4s 0.010559 -0.011504 0.028694 0.089674 2.577358 -0.935103 4C 5s 0.037165 -0.047063 0.020729 0.071829 -0.362733 0.127481 4C 1pz 0.003063 0.000057 -0.002499 -0.000856 0.033658 -0.005426 4C 1px -0.013497 0.000937 0.000480 -0.010590 0.009610 -0.000748 4C 1py 0.001707 0.002603 0.005295 0.004132 0.020972 -0.015402 4C 2pz -0.037486 0.085810 -0.121470 -0.050103 -0.694279 0.197221 4C 2px 0.037236 0.057382 -0.062819 -0.000099 -0.139192 0.023783 4C 2py 0.087484 0.125220 0.136248 0.153531 -0.421202 0.165531 4C 3pz 0.113258 0.132194 0.003093 0.140559 0.412360 -0.199168 4C 3px 0.066418 0.041168 -0.038445 0.075247 0.064178 -0.028140 4C 3py 0.038909 0.091708 -0.030208 0.013263 0.284880 -0.086054 4C 1dz2 -0.035279 -0.012661 -0.071978 -0.065856 0.032813 -0.011283 4C 1dxz -0.013502 -0.004179 -0.032146 -0.027656 0.027862 -0.007420 4C 1dyz 0.019646 0.013903 0.034623 0.036350 0.019207 -0.006286 4C 1dx2y2 -0.024045 -0.013716 -0.045946 -0.046135 -0.037184 0.013360 4C 1dxy -0.004210 -0.001115 -0.005716 -0.005225 -0.009658 0.003028 4C 2dz2 0.026041 -0.070043 0.007197 0.020025 0.127494 -0.031498 4C 2dxz -0.039992 -0.003515 0.002069 -0.047235 0.021155 -0.021359 4C 2dyz -0.011681 -0.051734 0.019841 -0.009848 0.308834 -0.102195 4C 2dx2y2 0.023107 0.046311 -0.002279 0.035604 0.051379 -0.033120 4C 2dxy -0.025163 0.031294 0.006136 -0.011457 0.148983 -0.069088 4C 1f0 -0.086745 -0.038810 -0.192320 -0.143551 -0.094436 0.017096 4C 1f+1 -0.029363 -0.022222 -0.097587 -0.060924 -0.166793 0.051660 4C 1f-1 -0.021008 0.022288 -0.025313 -0.028975 -0.313468 0.102602 4C 1f+2 -0.072189 -0.043639 -0.147125 -0.113561 0.227795 -0.090773 4C 1f-2 0.009752 -0.009167 -0.043204 -0.015770 -0.114989 0.045764 4C 1f+3 0.001466 0.008861 0.017108 0.016629 -0.023742 0.005910 4C 1f-3 0.006380 0.020183 0.068293 0.020001 -0.091786 0.038181 5C 1s 0.000423 0.000848 0.001609 -0.000285 -0.001490 -0.004529 5C 2s 0.000428 0.001536 0.003051 -0.000470 -0.004781 -0.014166 5C 3s 0.017060 -0.005391 -0.046442 0.006680 0.210831 0.597506 5C 4s -0.116034 -0.064979 0.032065 -0.012124 -0.918719 -2.570228 5C 5s -0.016110 0.062405 0.049314 -0.078967 0.120184 0.362710 5C 1pz -0.022500 0.007067 -0.000184 -0.001160 -0.013084 -0.015086 5C 1px 0.077004 -0.012226 -0.006559 -0.012583 -0.011788 -0.021783 5C 1py 0.018407 0.002074 -0.001624 -0.006502 0.004429 0.032136 5C 2pz 0.089844 0.158232 -0.134810 -0.150036 0.156243 0.365754 5C 2px -0.171684 -0.012562 -0.000412 0.021204 0.077102 0.216934 5C 2py -0.014466 0.106432 0.114545 -0.032578 -0.203795 -0.697487 5C 3pz -0.010572 -0.047805 -0.086487 -0.013209 -0.070369 -0.265344 5C 3px -0.240777 -0.015609 -0.020725 0.004771 -0.031831 -0.105160 5C 3py 0.041194 0.050234 0.143315 0.157224 0.181073 0.404310 5C 1dz2 0.019753 0.070686 -0.018444 -0.062545 -0.006008 -0.015997 5C 1dxz 0.008865 0.028759 -0.011290 -0.026522 -0.009463 -0.025484 5C 1dyz -0.009073 -0.032248 0.013590 0.030183 0.005286 0.013123 5C 1dx2y2 0.015015 0.049796 -0.008606 -0.043427 0.013946 0.044690 5C 1dxy 0.007225 0.010524 0.000781 -0.008694 0.008730 0.024552 5C 2dz2 -0.107527 0.025948 0.003716 0.037322 0.068363 0.160977 5C 2dxz 0.165232 -0.030286 0.040648 -0.003404 -0.015821 -0.047126 5C 2dyz 0.165906 -0.035772 -0.040687 -0.029756 0.090123 0.277214 5C 2dx2y2 0.181839 -0.044140 -0.066352 -0.043783 -0.003619 0.009068 5C 2dxy -0.320547 0.059863 -0.043646 0.041208 0.078656 0.197938 5C 1f0 -0.075579 0.032862 0.013573 0.006884 -0.039835 -0.131222 5C 1f+1 0.129444 0.076570 -0.029484 -0.066895 0.027132 0.050919 5C 1f-1 -0.140814 -0.205057 0.065837 0.163205 -0.013068 -0.005273 5C 1f+2 -0.041626 0.017249 0.015615 -0.006150 -0.069655 -0.202104 5C 1f-2 0.165099 -0.113734 0.025425 0.024405 -0.100070 -0.257177 5C 1f+3 -0.001690 -0.039254 -0.001358 0.028442 0.083333 0.248790 5C 1f-3 -0.076595 0.112267 -0.018730 -0.044111 -0.036062 -0.143426 6C 1s -0.000159 -0.000881 -0.001609 -0.000263 0.001499 0.004470 6C 2s 0.000190 -0.001577 -0.003062 -0.000598 0.004849 0.014076 6C 3s -0.053048 0.006619 0.048272 0.022457 -0.213683 -0.596864 6C 4s 0.249189 0.062495 -0.039385 -0.084305 0.930909 2.571678 6C 5s -0.072254 -0.060458 -0.037421 -0.072040 -0.130953 -0.354495 6C 1pz 0.019339 0.002692 -0.002298 0.002010 -0.014325 -0.017803 6C 1px -0.081077 0.003639 0.001113 0.012887 -0.008856 -0.012857 6C 1py -0.011278 0.005354 -0.000392 0.005044 0.005530 0.033974 6C 2pz -0.016172 0.170834 -0.135188 0.139276 0.157210 0.359462 6C 2px 0.195071 -0.045756 -0.013947 -0.022565 0.090547 0.231668 6C 2py -0.044581 0.105538 0.117701 0.055217 -0.209495 -0.690990 6C 3pz -0.010399 -0.045251 -0.090189 0.012647 -0.065836 -0.268368 6C 3px 0.229979 -0.061203 -0.046481 -0.003353 -0.038691 -0.132969 6C 3py -0.008458 0.050740 0.155994 -0.157563 0.176306 0.415074 6C 1dz2 0.004794 -0.072085 0.018395 -0.061828 0.006417 0.015326 6C 1dxz 0.006014 -0.032416 0.011722 -0.029696 0.008917 0.025356 6C 1dyz -0.010115 0.034038 -0.013153 0.031843 -0.005293 -0.012772 6C 1dx2y2 0.000557 -0.051636 0.009021 -0.043163 -0.014222 -0.044935 6C 1dxy 0.000365 -0.013436 -0.000397 -0.009875 -0.009572 -0.025001 6C 2dz2 -0.134455 -0.001000 0.008290 0.044712 -0.060352 -0.138910 6C 2dxz 0.163220 -0.003134 -0.059161 -0.006101 0.005435 0.013858 6C 2dyz 0.125988 0.003550 0.025201 -0.021491 -0.104880 -0.307891 6C 2dx2y2 0.191111 0.004353 0.046343 -0.044165 -0.014544 -0.047958 6C 2dxy -0.339900 0.007686 0.079718 0.046427 -0.053565 -0.133671 6C 1f0 0.068805 0.018858 0.006280 -0.002230 -0.043340 -0.140536 6C 1f+1 -0.103337 0.099870 -0.019440 0.064949 0.031431 0.064647 6C 1f-1 0.097161 -0.230329 0.057846 -0.165626 -0.018074 -0.018207 6C 1f+2 0.023675 0.009049 0.012211 0.010330 -0.073691 -0.208121 6C 1f-2 -0.211461 -0.076003 0.045385 -0.018310 -0.091910 -0.231938 6C 1f+3 0.023771 -0.040675 -0.002680 -0.034304 0.084585 0.247012 6C 1f-3 0.075359 0.096178 -0.028050 0.049886 -0.041319 -0.156821 7C 1s 0.000103 0.001710 -0.000510 0.000066 -0.004628 0.001663 7C 2s 0.000114 0.003177 -0.001155 0.000131 -0.014388 0.005153 7C 3s 0.004637 -0.043946 0.024286 -0.010491 0.596964 -0.216351 7C 4s -0.039667 0.019127 -0.029421 0.037900 -2.561514 0.941990 7C 5s 0.048829 0.041235 -0.029348 0.076682 0.365299 -0.137791 7C 1pz -0.001444 0.002464 -0.003472 0.001629 0.036433 -0.006525 7C 1px 0.013346 -0.007807 0.002523 0.011061 0.000808 0.002146 7C 1py -0.000398 0.001702 0.005880 -0.003233 0.019181 -0.015007 7C 2pz 0.026250 0.077237 -0.121826 0.041044 -0.685924 0.198111 7C 2px -0.034761 0.068187 -0.065102 -0.006446 -0.153894 0.038429 7C 2py -0.055759 0.140731 0.141886 -0.160075 -0.421808 0.171231 7C 3pz -0.077775 0.136857 0.025892 -0.136128 0.391667 -0.185169 7C 3px -0.056875 0.067711 -0.038735 -0.076870 0.081135 -0.032290 7C 3py -0.020680 0.093798 -0.020772 -0.011471 0.278157 -0.078733 7C 1dz2 -0.024954 0.018895 0.073574 -0.065295 -0.032396 0.010707 7C 1dxz -0.009724 0.006765 0.034511 -0.029100 -0.028324 0.007931 7C 1dyz 0.011364 -0.017488 -0.034795 0.034240 -0.020077 0.006847 7C 1dx2y2 -0.015947 0.018359 0.049239 -0.047314 0.037300 -0.013257 7C 1dxy -0.002866 0.001343 0.004135 -0.003280 0.009302 -0.003755 7C 2dz2 0.029688 0.045273 -0.000120 0.018596 -0.163728 0.049108 7C 2dxz -0.037137 0.042916 -0.013802 -0.044560 0.041270 -0.005180 7C 2dyz -0.007378 0.054240 -0.018682 -0.017152 -0.306480 0.102884 7C 2dx2y2 0.008996 -0.046710 -0.000023 0.031904 -0.047402 0.028991 7C 2dxy -0.031976 -0.001874 -0.016067 -0.011654 -0.101731 0.051169 7C 1f0 0.057005 -0.058666 -0.196295 0.141716 -0.102660 0.020135 7C 1f+1 0.011848 -0.020219 -0.102490 0.056393 -0.156114 0.048953 7C 1f-1 0.016744 0.011021 -0.022028 0.023170 -0.324516 0.109106 7C 1f+2 0.052250 -0.063050 -0.148785 0.116180 0.217235 -0.088021 7C 1f-2 -0.014631 0.007498 -0.050718 0.014822 -0.090944 0.037651 7C 1f+3 0.000880 0.005726 0.017948 -0.014992 -0.027829 0.006365 7C 1f-3 0.001818 0.010904 0.073552 -0.021396 -0.106672 0.043440 8C 1s 0.001383 -0.000085 -0.000457 -0.000382 0.003569 0.010183 8C 2s 0.001700 -0.000561 -0.000657 -0.000942 0.005455 0.015519 8C 3s 0.038717 0.005127 -0.036693 0.010398 0.067090 0.186061 8C 4s -0.233838 0.003467 0.232065 -0.020386 -0.522180 -1.462752 8C 5s 0.024813 0.138549 0.154363 -0.047048 0.300840 0.814437 8C 1pz -0.009118 0.002588 0.001372 0.002671 0.009600 0.023582 8C 1px 0.031649 -0.002150 -0.000880 -0.006076 0.006185 0.015381 8C 1py 0.004240 0.001666 -0.002289 0.003094 -0.010640 -0.034176 8C 2pz 0.128751 -0.026770 -0.075779 -0.046163 0.123715 0.366020 8C 2px -0.231637 0.013040 -0.026759 0.042614 0.086110 0.258877 8C 2py -0.125055 -0.008298 0.134500 -0.014222 -0.307791 -0.869171 8C 3pz -0.002403 0.002634 -0.034148 0.063059 -0.035140 -0.074067 8C 3px -0.000618 0.001513 -0.025721 0.020190 -0.020722 -0.056218 8C 3py -0.010245 0.038651 0.038926 0.005675 0.051563 0.159415 8C 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0.006405 0.022627 34O 1px 0.055833 -0.000589 -0.004737 -0.007966 -0.024484 -0.073554 34O 1py -0.007206 0.016771 -0.003900 0.010271 -0.006077 -0.015279 34O 2pz 0.028254 -0.062634 0.005383 -0.031332 -0.012504 -0.055003 34O 2px -0.136056 -0.022710 0.024200 0.022307 -0.030411 -0.070624 34O 2py 0.009769 -0.030649 0.012914 -0.025770 0.042355 0.104720 34O 3pz 0.062502 0.025127 0.020256 -0.030899 0.030525 0.117094 34O 3px 0.083418 -0.066568 -0.088156 0.012808 -0.103668 -0.281808 34O 3py -0.148877 0.006768 -0.004612 0.010820 -0.046096 -0.077469 34O 1dz2 -0.013803 0.070645 -0.011926 0.035808 -0.019914 -0.067601 34O 1dxz 0.024018 -0.088753 0.025492 -0.077726 -0.012616 -0.030042 34O 1dyz -0.082602 -0.002256 0.003154 0.021140 -0.027221 -0.072782 34O 1dx2y2 -0.070297 0.007720 -0.008230 0.003156 0.018956 0.058822 34O 1dxy -0.030446 -0.068553 0.021531 -0.047324 -0.003035 -0.001930 34O 2dz2 -0.010048 0.013047 -0.002091 0.005307 0.016875 0.044092 34O 2dxz -0.004469 -0.004533 -0.001100 -0.005410 0.001212 0.002507 34O 2dyz -0.018091 -0.000974 0.003672 0.002551 -0.002874 -0.007777 34O 2dx2y2 0.005270 -0.007839 0.002377 -0.001433 -0.023981 -0.069119 34O 2dxy -0.003181 0.003999 0.001974 -0.002431 0.016159 0.040093 34O 1f0 -0.007755 0.056074 -0.009202 0.053769 0.017984 0.056854 34O 1f+1 -0.117108 0.352774 -0.070487 0.252240 -0.032539 -0.130557 34O 1f-1 0.020235 0.072736 -0.018693 0.018629 0.026043 0.061879 34O 1f+2 -0.200573 -0.168565 0.082796 -0.095851 -0.050201 -0.120653 34O 1f-2 -0.371437 -0.057082 0.056524 0.018452 -0.146259 -0.381664 34O 1f+3 0.103143 -0.127247 0.035721 -0.093349 0.020956 0.073524 34O 1f-3 -0.100814 0.217855 -0.050347 0.174910 -0.011832 -0.046748 35O 1s 0.000262 0.000430 -0.000013 0.000186 -0.008816 0.003015 35O 2s 0.000843 0.001207 0.000033 0.000556 -0.026840 0.009146 35O 3s -0.005129 -0.010952 -0.002617 0.000386 0.189968 -0.063848 35O 4s 0.010188 0.014289 0.014516 -0.016699 -0.165479 0.050241 35O 5s -0.038125 0.184947 0.024980 -0.070657 0.645887 -0.269393 35O 1pz 0.004145 -0.006211 -0.013906 0.008827 -0.025382 0.009667 35O 1px -0.004313 0.000601 -0.013882 -0.000273 0.080927 -0.025950 35O 1py -0.010040 0.007405 0.023173 -0.014999 0.016502 -0.006839 35O 2pz -0.013122 0.025104 0.036726 -0.029445 0.102656 -0.041565 35O 2px 0.002419 0.008792 0.046522 -0.020787 0.016970 -0.018282 35O 2py 0.022616 -0.008855 -0.051518 0.027579 0.067840 -0.021077 35O 3pz 0.000536 -0.024892 -0.023601 -0.024441 -0.081674 0.058247 35O 3px -0.012533 0.151546 -0.062391 -0.055522 0.305256 -0.114899 35O 3py -0.039463 0.047955 -0.023866 -0.014997 0.054140 -0.030385 35O 1dz2 0.001914 -0.016807 -0.045965 0.011000 0.010635 -0.003650 35O 1dxz -0.009900 0.011752 0.041230 -0.039923 0.040802 -0.013684 35O 1dyz -0.026789 0.018786 0.053856 -0.041509 -0.056196 0.022397 35O 1dx2y2 -0.006094 0.020762 0.047661 -0.045693 -0.072621 0.026006 35O 1dxy 0.024282 -0.022463 -0.094775 0.072414 -0.064570 0.019443 35O 2dz2 -0.000372 -0.003436 -0.006603 0.006969 -0.043920 0.015237 35O 2dxz -0.000749 0.003795 0.004463 -0.005136 0.023438 -0.009685 35O 2dyz -0.002058 0.005230 0.004115 -0.004455 0.006466 -0.002351 35O 2dx2y2 -0.004573 0.005232 0.003786 -0.010734 0.044266 -0.016668 35O 2dxy -0.002834 0.004643 -0.004868 -0.000368 0.055796 -0.020382 35O 1f0 -0.001228 -0.005640 -0.055621 0.054739 -0.038415 0.014825 35O 1f+1 0.053882 -0.079527 -0.260756 0.172786 -0.138932 0.039608 35O 1f-1 -0.011907 0.015551 -0.049625 0.001083 -0.054820 0.018961 35O 1f+2 0.047833 -0.045735 -0.021095 0.062023 0.271707 -0.108600 35O 1f-2 -0.093662 0.091646 0.240369 -0.184430 -0.208917 0.088309 35O 1f+3 0.047640 -0.054172 -0.130652 0.123429 0.090496 -0.034030 35O 1f-3 -0.065406 0.064085 0.293163 -0.197892 0.131545 -0.038410 630 631 632 633 634 635 5.62170 5.63397 5.63558 5.64372 5.67276 5.67299 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.004478 0.002076 0.014983 -0.003289 -0.000090 0.000147 0Cu 2s 0.007521 0.003673 0.026555 -0.005814 -0.000069 0.000234 0Cu 3s 0.074422 0.034774 0.251045 -0.055079 -0.001358 0.002425 0Cu 4s -0.136939 -0.066864 -0.484662 0.106208 0.001704 -0.004426 0Cu 5s 0.209829 0.180207 1.377359 -0.296865 0.022876 0.003220 0Cu 6s -0.058966 0.008838 0.073649 -0.001837 0.008863 -0.000873 0Cu 1pz -0.000178 -0.000121 -0.000685 -0.000312 -0.000216 -0.000290 0Cu 1px 0.001589 0.000439 0.003275 -0.001000 -0.000147 -0.000042 0Cu 1py 0.000244 0.000017 0.000307 0.000108 -0.000436 0.000142 0Cu 2pz 0.000637 0.000577 0.003046 0.001323 0.000507 0.000400 0Cu 2px -0.006307 -0.001833 -0.014125 0.004271 0.000707 -0.000169 0Cu 2py -0.000995 -0.000123 -0.001468 -0.000260 0.000985 -0.000279 0Cu 3pz 0.000182 -0.001793 -0.008301 -0.002891 0.002001 0.005361 0Cu 3px 0.008619 0.003825 0.034410 -0.010059 -0.002185 0.003009 0Cu 3py 0.001569 0.000690 0.004421 -0.000818 0.004316 -0.001837 0Cu 1dz2 0.000809 -0.005458 0.002592 0.003195 -0.000163 -0.002933 0Cu 1dxz 0.001195 0.001729 0.001310 -0.001467 0.003323 0.004204 0Cu 1dyz 0.000921 -0.012528 0.005274 0.015528 -0.000933 0.003675 0Cu 1dx2y2 -0.001302 -0.001978 -0.000109 0.000228 -0.002813 0.003091 0Cu 1dxy 0.000635 -0.004996 -0.000489 0.006304 0.005243 -0.000902 0Cu 2dz2 -0.007405 0.013400 -0.027015 -0.028265 -0.000168 0.005702 0Cu 2dxz -0.009656 -0.007369 -0.022970 0.011358 -0.007865 -0.009577 0Cu 2dyz -0.004380 0.036079 -0.030422 -0.097493 0.001282 -0.011204 0Cu 2dx2y2 0.013118 0.010021 0.028730 -0.014884 0.006725 -0.007294 0Cu 2dxy 0.002226 0.016358 0.008527 -0.042039 -0.012156 0.001042 0Cu 3dz2 0.045545 -0.031061 0.158712 0.156253 0.000949 -0.006171 0Cu 3dxz 0.057416 0.031214 0.144726 -0.060370 0.016194 0.020232 0Cu 3dyz 0.021163 -0.110980 0.148114 0.480608 0.001043 0.034928 0Cu 3dx2y2 -0.082564 -0.048133 -0.202582 0.103078 -0.012950 0.015410 0Cu 3dxy -0.026879 -0.058812 -0.054653 0.213120 0.026068 0.002200 0Cu 4pz -0.045653 0.008626 0.046359 0.003117 -0.029470 -0.069407 0Cu 4px 0.120290 -0.003236 -0.134731 0.033062 0.002430 -0.028866 0Cu 4py 0.021003 -0.004139 -0.012105 0.008409 -0.066895 0.027438 0Cu 4dz2 -0.105861 0.175548 0.301877 0.058089 0.008658 0.016962 0Cu 4dxz -0.150010 0.018498 0.432191 -0.115270 -0.006013 -0.008288 0Cu 4dyz -0.033419 0.388599 0.060519 0.298423 0.011896 0.009211 0Cu 4dx2y2 0.218870 -0.008871 -0.655608 0.187953 0.002083 -0.012125 0Cu 4dxy 0.050535 0.125941 -0.213280 0.163217 -0.012023 0.008416 0Cu 1f0 0.011990 0.003821 -0.056444 -0.031096 0.049714 -0.123346 0Cu 1f+1 -0.010067 0.008457 0.058315 0.052080 -0.008381 -0.081593 0Cu 1f-1 -0.005047 0.001892 -0.011267 -0.081795 0.151966 0.059212 0Cu 1f+2 -0.014810 0.012121 0.060547 -0.059638 0.042495 -0.105094 0Cu 1f-2 -0.006104 -0.003744 0.060798 0.123198 0.072083 0.001796 0Cu 1f+3 -0.018880 0.005357 0.070243 -0.017258 0.032767 0.043241 0Cu 1f-3 -0.011891 0.013202 0.042424 -0.100922 -0.073879 0.000382 1Cu 1s 0.008381 -0.000940 -0.013152 0.002703 0.000118 -0.000193 1Cu 2s 0.014556 -0.001713 -0.023662 0.004853 0.000095 -0.000333 1Cu 3s 0.140004 -0.015820 -0.220921 0.045389 0.001773 -0.003219 1Cu 4s -0.264700 0.031224 0.430183 -0.088358 -0.002889 0.006219 1Cu 5s 0.585100 -0.106532 -1.283406 0.263643 0.014721 -0.021156 1Cu 6s -0.035521 -0.017186 -0.088725 0.003268 -0.043331 0.014182 1Cu 1pz 0.000296 -0.000299 -0.000587 -0.000307 -0.001802 -0.003710 1Cu 1px -0.002304 -0.000008 0.002632 -0.000826 0.000748 -0.001402 1Cu 1py -0.000227 0.000155 0.000211 0.000058 -0.003638 0.001240 1Cu 2pz -0.001151 0.001249 0.002547 0.001256 0.008372 0.017321 1Cu 2px 0.009419 -0.000017 -0.011388 0.003559 -0.003285 0.006593 1Cu 2py 0.000984 -0.000615 -0.001006 -0.000176 0.017093 -0.005895 1Cu 3pz 0.001286 -0.002764 -0.007080 -0.002387 -0.023782 -0.050123 1Cu 3px -0.016530 0.000791 0.029469 -0.009012 0.008004 -0.019249 1Cu 3py -0.002006 0.000942 0.003304 -0.000153 -0.050089 0.017787 1Cu 1dz2 0.001415 -0.006142 -0.000274 0.001360 -0.003642 -0.005070 1Cu 1dxz 0.001979 0.001394 -0.001955 -0.000053 0.003202 0.008524 1Cu 1dyz 0.001422 -0.017845 0.000593 -0.003677 -0.002819 0.002335 1Cu 1dx2y2 -0.001775 -0.001648 0.000656 0.000505 -0.000843 0.004370 1Cu 1dxy -0.000128 -0.006526 0.002846 -0.002198 0.010691 -0.003813 1Cu 2dz2 -0.013614 0.032083 0.016441 0.012624 0.009643 0.013243 1Cu 2dxz -0.017025 -0.004260 0.022644 -0.006117 -0.007362 -0.020933 1Cu 2dyz -0.008130 0.084831 0.007464 0.055276 0.007863 -0.003792 1Cu 2dx2y2 0.022230 0.007610 -0.027689 0.010184 0.001427 -0.010675 1Cu 2dxy 0.006963 0.031357 -0.016096 0.026273 -0.026331 0.010088 1Cu 3dz2 0.081414 -0.149649 -0.110903 -0.099575 -0.019077 -0.024125 1Cu 3dxz 0.098736 0.012717 -0.132905 0.041943 0.007887 0.032225 1Cu 3dyz 0.040905 -0.373538 -0.056841 -0.322536 -0.016606 -0.001017 1Cu 3dx2y2 -0.140672 -0.034292 0.186681 -0.076741 0.002665 0.016935 1Cu 3dxy -0.050603 -0.139581 0.078533 -0.149201 0.042881 -0.019128 1Cu 4pz 0.034092 0.009757 0.052704 -0.003256 0.115113 0.244933 1Cu 4px -0.082153 -0.020687 -0.161312 0.044297 -0.026233 0.093998 1Cu 4py -0.017871 -0.000393 -0.015514 0.001705 0.254861 -0.095244 1Cu 4dz2 -0.015108 -0.005989 -0.352907 -0.144273 -0.035924 -0.111276 1Cu 4dxz -0.022014 -0.054195 -0.456077 0.135836 0.056371 0.086220 1Cu 4dyz -0.010575 0.078258 -0.151820 -0.533071 -0.066679 -0.123211 1Cu 4dx2y2 0.025680 0.092216 0.679389 -0.229383 -0.052313 0.050630 1Cu 4dxy -0.009090 0.058646 0.187300 -0.255460 0.051990 -0.079543 1Cu 1f0 -0.000763 -0.059284 -0.061732 -0.037043 0.223532 -0.624012 1Cu 1f+1 -0.004397 0.061250 0.071158 0.084863 -0.137777 -0.527967 1Cu 1f-1 0.006372 -0.075830 -0.005472 -0.118413 0.612664 0.268977 1Cu 1f+2 -0.004927 -0.040711 0.085544 -0.080970 0.253827 -0.346289 1Cu 1f-2 -0.006475 0.131767 0.061284 0.174903 0.220132 0.066220 1Cu 1f+3 0.001723 0.006362 0.088826 -0.031965 0.199398 0.076538 1Cu 1f-3 -0.003099 -0.076761 0.064386 -0.135378 -0.528414 0.079738 2C 1s 0.006980 -0.005626 0.001590 0.001104 -0.000021 -0.000051 2C 2s 0.012716 -0.010579 0.003204 0.002511 -0.001881 -0.001312 2C 3s 0.007324 -0.011034 -0.002744 -0.007627 0.072622 0.049611 2C 4s -0.508505 0.461411 -0.118579 -0.076174 -0.254071 -0.171034 2C 5s 0.837603 -1.308383 0.278071 0.370127 -0.001450 0.161971 2C 1pz -0.045108 0.039608 -0.001626 -0.005491 0.016711 0.009285 2C 1px -0.002079 -0.003789 -0.035033 -0.016413 -0.001694 -0.002055 2C 1py -0.033708 0.024718 -0.016244 -0.010151 0.010365 0.004997 2C 2pz -0.358163 0.283910 -0.217835 -0.125043 -0.122587 -0.088836 2C 2px -0.158564 0.177960 0.271651 0.111810 0.034948 0.019598 2C 2py -0.093919 0.123431 0.029370 -0.002482 -0.098926 -0.037563 2C 3pz 0.232313 -0.318276 0.056736 0.079403 -0.020844 0.027306 2C 3px 0.058740 -0.052072 0.061296 0.051647 -0.026681 -0.013024 2C 3py 0.088695 -0.164398 0.040062 0.059081 0.013230 0.006234 2C 1dz2 -0.042007 0.025596 -0.036224 -0.026674 -0.010714 -0.006116 2C 1dxz -0.023601 0.029442 0.034235 0.026529 0.004025 0.005547 2C 1dyz -0.070358 0.050319 -0.021519 -0.014123 -0.003775 -0.005213 2C 1dx2y2 0.021490 -0.014344 0.007223 0.002555 0.003534 0.002598 2C 1dxy -0.018147 0.023488 0.026652 0.023906 0.006331 0.002719 2C 2dz2 -0.021217 0.001959 -0.139647 -0.080401 -0.047459 -0.021447 2C 2dxz -0.004878 0.060949 0.210380 0.114616 0.007514 0.017772 2C 2dyz -0.139276 0.111292 -0.051602 -0.039487 -0.043519 -0.039093 2C 2dx2y2 -0.013255 0.002755 0.007975 -0.004542 0.019573 0.006450 2C 2dxy -0.075456 0.098376 0.141020 0.091798 0.013348 0.006551 2C 1f0 -0.003028 -0.026164 -0.089132 -0.061962 -0.021405 -0.008202 2C 1f+1 -0.043839 0.045483 0.080717 0.059399 0.002709 0.003967 2C 1f-1 -0.031143 0.016756 -0.038079 -0.021504 -0.025326 -0.018687 2C 1f+2 0.036318 -0.012945 0.033272 0.020357 0.012212 0.014533 2C 1f-2 -0.027527 0.051221 0.105101 0.071010 0.003020 0.005561 2C 1f+3 0.001504 0.005311 0.023206 0.014736 0.002935 0.006213 2C 1f-3 -0.026440 0.004590 -0.035407 -0.019902 -0.008297 -0.011832 3C 1s 0.006163 0.006471 -0.000695 -0.001823 0.000095 -0.000161 3C 2s 0.011170 0.012259 -0.001197 -0.003648 0.001383 -0.002053 3C 3s 0.008831 0.006522 -0.020802 0.004209 -0.047917 0.068070 3C 4s -0.460174 -0.507322 0.166056 0.113096 0.151477 -0.216708 3C 5s 0.647755 1.436856 -0.165938 -0.328007 -0.063244 -0.137409 3C 1pz -0.028411 -0.029989 0.009851 -0.001038 -0.006062 0.011165 3C 1px -0.012111 -0.013809 -0.024629 0.031489 -0.001001 0.003015 3C 1py 0.038177 0.043285 -0.007668 -0.006408 0.009018 -0.016057 3C 2pz -0.057794 -0.089824 -0.012901 0.085384 0.036482 -0.092416 3C 2px -0.110334 -0.125580 0.278306 -0.238942 -0.008369 0.004791 3C 2py 0.348200 0.374231 -0.079867 -0.101847 -0.061856 0.078128 3C 3pz 0.061299 0.165669 -0.027686 -0.025232 -0.001205 -0.002073 3C 3px 0.034195 0.100064 0.021473 -0.077109 0.017150 -0.029720 3C 3py -0.189950 -0.352095 0.035199 0.073981 0.000347 0.054958 3C 1dz2 0.011817 0.016089 -0.013312 0.017266 0.001130 -0.000773 3C 1dxz -0.024008 -0.025573 0.016690 -0.021835 -0.000497 0.000284 3C 1dyz 0.055680 0.051785 0.000736 -0.029450 -0.005668 0.002779 3C 1dx2y2 0.036021 0.032919 0.005763 -0.033348 -0.003699 0.007424 3C 1dxy 0.041379 0.044412 -0.032989 0.035363 0.003062 -0.004299 3C 2dz2 0.044607 0.055114 -0.064751 0.073913 0.002462 0.003714 3C 2dxz -0.024083 -0.036208 0.087766 -0.111302 -0.000539 -0.014934 3C 2dyz 0.118962 0.123034 0.028515 -0.100927 -0.032625 0.031090 3C 2dx2y2 -0.018249 -0.007432 0.068720 -0.115687 -0.009824 0.032580 3C 2dxy 0.082518 0.093653 -0.172983 0.175076 -0.002661 0.001972 3C 1f0 0.003301 0.006578 0.004330 -0.016839 -0.004282 0.010086 3C 1f+1 -0.020020 -0.010923 -0.020829 0.034269 0.010368 -0.006212 3C 1f-1 0.001181 -0.002922 0.031524 -0.044422 -0.007438 -0.000914 3C 1f+2 0.013208 0.007481 0.046415 -0.080924 -0.017577 0.020513 3C 1f-2 0.045272 0.042315 -0.055332 0.068135 -0.005187 0.003592 3C 1f+3 -0.047144 -0.046047 0.063432 -0.086337 0.005719 -0.009823 3C 1f-3 0.016360 -0.002532 0.061539 -0.095643 -0.009489 0.015195 4C 1s 0.006696 -0.008585 0.002446 0.003272 -0.005362 -0.003230 4C 2s 0.014914 -0.018879 0.005555 0.006747 -0.009303 -0.005596 4C 3s -0.221636 0.306705 -0.087300 -0.096357 -0.024818 -0.018894 4C 4s 0.703712 -0.962203 0.296910 0.282934 0.337113 0.221045 4C 5s -0.357626 -0.102769 -0.012439 0.103803 0.001098 -0.002002 4C 1pz 0.011272 -0.007321 -0.006582 -0.021264 0.016346 0.012025 4C 1px -0.002572 0.020879 0.022793 0.050409 0.002782 0.004141 4C 1py 0.009176 0.002321 0.003015 0.008461 0.012620 0.002311 4C 2pz -0.423312 0.335010 -0.200941 -0.053850 -0.056598 -0.050674 4C 2px -0.135889 0.073186 0.245273 -0.064129 0.060314 0.036981 4C 2py -0.305917 0.224747 -0.015334 -0.060493 -0.007238 0.013756 4C 3pz 0.650815 -1.193754 0.442844 0.516326 -0.051507 0.045469 4C 3px 0.198495 -0.450459 -0.553813 -0.296809 -0.013750 -0.033794 4C 3py 0.478803 -0.898229 0.062141 0.191676 -0.079097 0.069557 4C 1dz2 0.006450 0.017480 0.016267 -0.009404 0.018129 0.022913 4C 1dxz 0.028562 -0.012253 -0.019200 0.001175 -0.003200 0.001191 4C 1dyz -0.031095 0.049916 -0.015241 -0.021395 0.045248 0.019895 4C 1dx2y2 -0.039147 0.014182 -0.011332 -0.003057 -0.001423 0.001981 4C 1dxy -0.024213 0.019768 -0.022572 -0.005332 0.007899 0.009920 4C 2dz2 0.124667 -0.159816 -0.307926 -0.124862 -0.033914 -0.053424 4C 2dxz -0.032141 0.148738 0.553898 0.248530 0.060172 0.044264 4C 2dyz 0.106934 -0.132689 0.031766 0.038303 0.045778 0.046325 4C 2dx2y2 -0.063210 0.011613 0.024559 0.017889 0.065606 0.042436 4C 2dxy -0.048487 0.069891 0.415980 0.189895 0.119338 0.067303 4C 1f0 -0.048913 0.057015 0.050000 0.045422 -0.003760 -0.012210 4C 1f+1 -0.052820 0.015820 -0.096716 -0.067607 -0.035804 -0.033029 4C 1f-1 -0.221214 0.202894 0.014680 0.008471 0.028086 0.014674 4C 1f+2 0.117588 -0.080197 0.078409 0.046953 0.026459 0.011567 4C 1f-2 -0.049062 -0.003106 -0.178899 -0.131075 -0.015344 -0.012230 4C 1f+3 -0.023904 0.022954 -0.000603 -0.007993 0.014648 0.005597 4C 1f-3 -0.044030 0.052981 0.078378 0.051456 -0.016442 0.000180 5C 1s 0.005241 0.009354 -0.000993 -0.004062 0.003347 -0.005491 5C 2s 0.011956 0.020711 -0.002897 -0.008102 0.005953 -0.009877 5C 3s -0.185937 -0.333629 0.093855 0.101791 0.009257 0.002218 5C 4s 0.618882 1.051251 -0.391400 -0.266416 -0.185751 0.212466 5C 5s -0.364464 0.034075 -0.046607 -0.139392 0.029570 -0.072363 5C 1pz 0.009976 0.007947 -0.004774 0.020554 -0.001657 0.013243 5C 1px 0.002929 -0.015656 0.005231 -0.054957 -0.001472 -0.001391 5C 1py -0.010903 -0.004872 0.002667 -0.016339 0.011089 -0.015886 5C 2pz -0.226060 -0.247662 -0.017184 0.055494 0.003684 -0.047831 5C 2px -0.167478 -0.094793 0.252158 -0.032050 -0.059169 0.110825 5C 2py 0.398246 0.411637 -0.035655 -0.081941 -0.026076 0.036912 5C 3pz 0.273769 0.784788 0.066727 -0.425281 -0.011166 -0.173727 5C 3px 0.277778 0.645699 -0.511784 0.438479 0.006532 -0.049224 5C 3py -0.470138 -1.326812 0.051030 0.509201 -0.063994 0.208948 5C 1dz2 0.027263 0.030640 0.005396 -0.012732 0.017473 -0.008217 5C 1dxz 0.022302 0.004869 -0.009197 0.005610 -0.003966 0.003268 5C 1dyz 0.030374 0.055429 -0.012810 -0.021597 0.022945 -0.045538 5C 1dx2y2 -0.030144 -0.009615 -0.013391 -0.004993 0.014353 -0.010666 5C 1dxy -0.009961 0.012958 0.022653 -0.021777 0.008962 -0.015981 5C 2dz2 0.022474 -0.023206 -0.116227 0.160727 0.030876 -0.086562 5C 2dxz 0.013409 -0.000956 0.205056 -0.223427 0.000434 0.018289 5C 2dyz -0.106965 -0.166870 0.239727 -0.173721 0.014290 -0.000593 5C 2dx2y2 -0.125513 -0.090207 0.261800 -0.262397 -0.071780 0.077872 5C 2dxy 0.000794 -0.011409 -0.377500 0.448883 0.053879 -0.075362 5C 1f0 0.106387 0.122366 -0.050871 0.015114 0.017727 -0.034692 5C 1f+1 -0.030839 -0.030894 0.061847 -0.074086 0.000812 -0.015862 5C 1f-1 0.028465 0.038664 -0.060951 0.080839 0.014654 -0.004985 5C 1f+2 0.133743 0.151850 -0.063222 0.035744 0.011427 -0.014517 5C 1f-2 0.099916 0.092463 0.078355 -0.179059 -0.014770 0.019731 5C 1f+3 -0.115888 -0.114926 0.008378 0.060168 0.012533 -0.008214 5C 1f-3 0.070623 0.079977 -0.078184 0.101329 -0.017525 0.014836 6C 1s 0.005204 0.009642 -0.000760 -0.003728 -0.003183 0.005197 6C 2s 0.011647 0.021233 -0.001063 -0.008345 -0.005418 0.009105 6C 3s -0.166599 -0.339755 -0.017921 0.151209 -0.028884 0.015490 6C 4s 0.527444 1.067602 0.142715 -0.526346 0.264469 -0.287531 6C 5s -0.358258 0.058279 -0.065972 -0.042240 -0.080330 -0.030326 6C 1pz -0.007891 0.002201 -0.005480 0.017052 -0.001523 0.011156 6C 1px -0.005733 -0.017797 0.005370 -0.057839 -0.005671 0.006010 6C 1py 0.009459 -0.002133 0.003534 -0.008675 0.012937 -0.015586 6C 2pz 0.234522 0.222111 -0.047341 -0.057192 -0.006196 0.007581 6C 2px 0.087704 0.183644 0.234424 -0.102376 0.053526 -0.089601 6C 2py -0.392541 -0.398254 0.017718 0.112605 -0.044593 0.012587 6C 3pz -0.322245 -0.840224 0.249450 0.085444 0.004528 -0.024488 6C 3px -0.136972 -0.430924 -0.393767 0.776269 0.040133 0.022606 6C 3py 0.499925 1.353006 -0.252645 -0.335461 -0.095323 -0.038196 6C 1dz2 0.029079 0.030710 -0.007584 -0.008160 -0.016303 0.011442 6C 1dxz 0.019059 0.005611 0.013585 -0.003243 -0.001398 -0.012130 6C 1dyz 0.028569 0.057575 0.002365 -0.024774 -0.019771 0.038651 6C 1dx2y2 -0.032205 -0.004952 0.006533 0.000347 -0.009856 0.007567 6C 1dxy -0.002720 0.013314 -0.029022 0.005519 -0.017976 0.018802 6C 2dz2 -0.016107 -0.060462 0.134059 -0.127387 -0.010491 0.025531 6C 2dxz 0.077960 0.053420 -0.209378 0.216975 -0.026429 0.087007 6C 2dyz -0.036357 -0.117123 -0.202777 0.267742 -0.079879 0.097837 6C 2dx2y2 -0.042870 -0.025211 -0.260124 0.287100 -0.004452 0.030562 6C 2dxy -0.120366 -0.123475 0.395760 -0.414155 0.051308 -0.080782 6C 1f0 -0.092333 -0.106516 -0.037875 0.087758 0.004274 -0.017568 6C 1f+1 0.011457 0.003646 0.062318 -0.082390 0.013741 -0.035850 6C 1f-1 -0.009031 -0.005765 -0.058839 0.095046 0.003438 0.011355 6C 1f+2 -0.114730 -0.125425 -0.048778 0.122864 0.004956 -0.004461 6C 1f-2 -0.125415 -0.151076 0.092427 -0.106206 0.005804 -0.009872 6C 1f+3 0.115260 0.129635 -0.003786 -0.012352 0.015930 -0.013382 6C 1f-3 -0.045348 -0.035570 -0.073769 0.133832 -0.029446 0.034132 7C 1s 0.006695 -0.008428 0.002890 0.003470 0.005496 0.003376 7C 2s 0.015007 -0.018558 0.005886 0.007439 0.009794 0.005920 7C 3s -0.225178 0.296414 -0.081620 -0.125731 0.006482 0.014848 7C 4s 0.725362 -0.926437 0.215711 0.410843 -0.258737 -0.201550 7C 5s -0.358935 -0.094761 -0.013070 0.133058 0.020361 0.117242 7C 1pz -0.010121 -0.005930 -0.006784 -0.014242 0.011849 0.010040 7C 1px -0.002464 0.019202 0.023826 0.052981 0.006548 0.009602 7C 1py -0.009560 0.005058 0.002015 0.013216 0.011487 0.003837 7C 2pz 0.457016 -0.337892 0.010512 0.096081 0.042922 -0.015152 7C 2px 0.053256 -0.062513 0.287481 -0.037671 -0.101728 -0.081423 7C 2py 0.290755 -0.221056 0.127885 0.037551 -0.012945 -0.013676 7C 3pz -0.693820 1.327196 -0.148754 -0.242465 -0.115067 -0.171179 7C 3px -0.034146 0.010246 -0.661374 -0.439481 -0.039076 -0.100891 7C 3py -0.442633 0.808940 -0.340807 -0.321050 -0.128029 -0.088404 7C 1dz2 0.011565 0.010625 -0.021482 -0.008758 -0.016502 -0.017896 7C 1dxz 0.022436 -0.004042 0.028015 -0.001377 -0.002827 -0.008914 7C 1dyz -0.031267 0.050346 -0.014437 -0.020494 -0.045509 -0.026350 7C 1dx2y2 -0.040468 0.016393 -0.003566 0.000354 0.004673 -0.007785 7C 1dxy -0.028397 0.024663 0.007120 -0.008533 -0.017666 -0.008883 7C 2dz2 0.034863 0.028799 0.349236 0.164131 -0.046183 -0.019983 7C 2dxz 0.120092 -0.170433 -0.541285 -0.253216 0.109970 0.070928 7C 2dyz 0.107616 -0.129623 0.034864 0.044717 -0.027890 -0.034281 7C 2dx2y2 -0.054898 -0.004666 -0.038122 -0.007705 -0.071308 -0.014615 7C 2dxy 0.064708 -0.159420 -0.399536 -0.158400 0.027303 0.000200 7C 1f0 0.033529 -0.005010 0.070737 0.062460 -0.012950 -0.017039 7C 1f+1 0.075072 -0.076842 -0.066610 -0.045560 -0.022334 -0.023319 7C 1f-1 0.203984 -0.141598 0.130112 0.108753 0.012563 0.005021 7C 1f+2 -0.130535 0.109709 0.015349 -0.003848 0.010236 0.000849 7C 1f-2 0.091274 -0.120082 -0.140345 -0.098511 0.018915 0.007504 7C 1f+3 0.022764 -0.019710 0.013159 0.005862 0.006530 -0.000088 7C 1f-3 0.021860 0.012201 0.093203 0.061437 -0.039727 -0.014989 8C 1s 0.005997 0.006608 0.000072 -0.001957 -0.000107 -0.000039 8C 2s 0.010925 0.012479 -0.000030 -0.003983 -0.001502 0.001660 8C 3s 0.002656 0.009758 0.012698 0.000170 0.059402 -0.064018 8C 4s -0.416958 -0.529821 -0.067151 0.167717 -0.218989 0.218282 8C 5s 0.637641 1.402566 -0.128011 -0.487267 0.062982 -0.080187 8C 1pz 0.025635 0.027407 0.007962 -0.019129 -0.005065 0.007637 8C 1px 0.019791 0.020976 -0.026204 0.020632 -0.006324 0.009744 8C 1py -0.036205 -0.041575 -0.004123 0.020628 0.009351 -0.012248 8C 2pz 0.063639 0.111761 -0.046819 0.031910 0.043008 -0.074810 8C 2px 0.028665 0.062171 0.258365 -0.293316 0.066493 -0.091625 8C 2py -0.329252 -0.386781 -0.016135 0.115650 -0.094895 0.077724 8C 3pz -0.057078 -0.154143 0.007644 0.072869 0.014666 0.024812 8C 3px -0.045493 -0.118522 0.045173 -0.009977 -0.024530 0.022325 8C 3py 0.187664 0.339995 -0.025664 -0.125121 -0.007201 0.011035 8C 1dz2 0.007595 0.008007 0.011616 -0.024195 0.001408 -0.003891 8C 1dxz -0.018657 -0.014746 -0.015324 0.033617 -0.003596 0.006813 8C 1dyz 0.056486 0.059003 -0.006027 -0.002304 0.003762 0.001778 8C 1dx2y2 0.038276 0.043532 -0.010016 0.011661 -0.000044 -0.001596 8C 1dxy 0.030888 0.028265 0.029926 -0.056437 0.008751 -0.011065 8C 2dz2 0.024498 0.024897 0.059276 -0.098181 0.009516 -0.015599 8C 2dxz 0.003098 0.003161 -0.082709 0.117827 -0.017375 0.030747 8C 2dyz 0.130421 0.148772 -0.048559 0.026682 0.034652 -0.020924 8C 2dx2y2 0.004982 0.034118 -0.082597 0.111614 0.006345 -0.014583 8C 2dxy 0.028597 0.035241 0.162649 -0.209634 0.029644 -0.047411 8C 1f0 -0.004738 -0.012875 0.007461 -0.011969 -0.006168 0.007895 8C 1f+1 0.026252 0.022324 -0.020662 0.027317 0.007729 0.001346 8C 1f-1 -0.011415 -0.012290 0.031681 -0.041500 0.000385 -0.009315 8C 1f+2 -0.028331 -0.036742 0.050061 -0.071769 -0.007712 0.005909 8C 1f-2 -0.027607 -0.016570 -0.054592 0.081034 -0.018120 0.019076 8C 1f+3 0.026553 0.012186 0.063013 -0.098281 0.014890 -0.025960 8C 1f-3 -0.035638 -0.032728 0.061582 -0.092315 0.002647 -0.004313 9C 1s 0.006950 -0.005264 0.002190 0.001866 0.000009 0.000153 9C 2s 0.012696 -0.010107 0.003904 0.003501 0.001754 0.001574 9C 3s 0.007150 -0.004842 0.004303 0.007399 -0.062199 -0.057393 9C 4s -0.510293 0.424134 -0.154786 -0.164451 0.188094 0.199204 9C 5s 0.833202 -1.306293 0.344391 0.327578 0.079727 0.028072 9C 1pz 0.042542 -0.032857 0.023025 0.015698 0.013119 0.009746 9C 1px 0.010875 -0.016070 -0.031158 -0.012969 0.005532 0.003481 9C 1py 0.035560 -0.028498 0.002262 0.004810 0.010736 0.007146 9C 2pz 0.391938 -0.344433 -0.030938 0.044815 -0.047579 -0.074554 9C 2px 0.085153 -0.001401 0.330373 0.161547 -0.044809 -0.040821 9C 2py 0.085715 -0.089932 0.078021 0.059012 -0.081766 -0.053525 9C 3pz -0.225085 0.306123 -0.102126 -0.087122 -0.047032 -0.032196 9C 3px -0.074969 0.091265 0.020813 0.015524 -0.002496 0.021641 9C 3py -0.091333 0.171568 -0.037098 -0.038233 0.003131 -0.014785 9C 1dz2 -0.049302 0.044283 0.013645 0.008739 -0.000087 -0.000152 9C 1dxz -0.013380 -0.001690 -0.043531 -0.034460 0.009218 0.004056 9C 1dyz -0.071787 0.051828 -0.012972 -0.012430 0.002070 0.005848 9C 1dx2y2 0.022446 -0.014263 0.003121 0.005021 -0.001464 -0.000726 9C 1dxy -0.010414 -0.002433 -0.033731 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0.026756 -0.010478 0.002825 0.002092 0.002167 34O 1f+2 -0.130955 -0.180574 0.137508 -0.131958 0.045990 -0.076967 34O 1f-2 -0.296370 -0.319936 0.207303 -0.195401 0.053758 -0.085281 34O 1f+3 0.039423 0.008221 -0.042205 0.092126 0.012633 -0.017457 34O 1f-3 -0.054575 -0.084251 0.046939 -0.048169 0.022187 -0.047476 35O 1s 0.006458 -0.003715 0.005489 0.004766 0.000338 0.000219 35O 2s 0.020905 -0.011739 0.017584 0.015097 0.002457 0.001597 35O 3s -0.190191 0.102703 -0.167774 -0.137944 -0.048716 -0.031146 35O 4s 0.367237 -0.203533 0.420935 0.290122 0.187461 0.117570 35O 5s -0.634762 0.896202 0.350482 -0.278690 -0.309464 -0.208805 35O 1pz 0.001286 0.005556 0.034130 0.025280 -0.013985 -0.003784 35O 1px -0.065905 0.037860 -0.076009 -0.051967 -0.014679 -0.008713 35O 1py -0.025987 0.018021 -0.011188 -0.007149 -0.009601 -0.014377 35O 2pz -0.029762 0.008753 -0.070877 -0.056989 0.028625 0.001258 35O 2px 0.097256 -0.010881 0.287124 0.133180 0.070999 0.041750 35O 2py 0.023117 0.000950 0.078456 0.023538 0.028551 0.045892 35O 3pz 0.288000 -0.346747 -0.391093 -0.172249 0.103594 0.085246 35O 3px -0.107860 0.178167 -0.128515 -0.292176 -0.114019 -0.099698 35O 3py 0.139291 -0.147278 -0.305007 -0.219850 0.048647 -0.034164 35O 1dz2 -0.024490 0.013260 -0.031422 -0.023518 -0.010431 -0.052586 35O 1dxz -0.053263 0.067855 -0.015403 -0.011428 -0.027227 -0.030650 35O 1dyz 0.004049 -0.004818 -0.016842 -0.012420 -0.069484 -0.017782 35O 1dx2y2 0.072228 -0.062343 0.036856 0.037300 0.039854 0.002668 35O 1dxy 0.032066 -0.013324 0.019424 0.026148 -0.009261 -0.018972 35O 2dz2 0.005244 0.000266 -0.002456 0.013105 -0.009510 0.013974 35O 2dxz -0.011058 0.016992 0.012245 0.014259 0.005510 0.014172 35O 2dyz -0.000746 0.017295 0.000555 0.013253 0.025626 0.006909 35O 2dx2y2 0.001581 -0.003410 -0.009880 -0.021657 0.000935 0.014364 35O 2dxy -0.004799 0.013447 0.002755 -0.004776 0.019640 0.014011 35O 1f0 0.063389 -0.080507 -0.031020 -0.015174 0.042454 0.017758 35O 1f+1 0.100516 -0.069597 -0.060989 -0.046804 -0.003922 -0.007838 35O 1f-1 0.091708 -0.118358 -0.158396 -0.108972 0.024146 0.009531 35O 1f+2 -0.297772 0.304475 0.199478 0.098420 -0.085384 -0.053304 35O 1f-2 0.187408 -0.160487 -0.140188 -0.076889 0.016315 0.010828 35O 1f+3 -0.112130 0.123908 0.032220 -0.002687 -0.056945 -0.034668 35O 1f-3 -0.124464 0.132314 0.064812 0.005218 -0.041923 -0.020798 636 637 638 639 640 641 5.68414 5.68973 5.69676 5.69722 5.70196 5.71549 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000041 -0.000023 0.000058 -0.000051 -0.000115 0.000476 0Cu 2s -0.000063 -0.000029 0.000129 -0.000123 -0.000192 0.000494 0Cu 3s -0.000671 -0.000369 0.001007 -0.000914 -0.001913 0.007388 0Cu 4s 0.001271 0.000620 -0.002658 0.001951 0.003620 -0.011186 0Cu 5s -0.004141 0.001239 0.028868 -0.006695 -0.017159 0.013780 0Cu 6s 0.005967 0.004171 -0.031265 -0.002907 0.005733 -0.045907 0Cu 1pz 0.000063 -0.000036 0.000448 0.004621 0.000043 -0.001172 0Cu 1px 0.000067 -0.000049 -0.001546 0.001284 -0.000071 0.000297 0Cu 1py -0.000026 -0.000066 0.004361 0.000111 -0.000016 -0.003190 0Cu 2pz -0.000242 0.000143 -0.001856 -0.018459 -0.000128 0.004536 0Cu 2px -0.000285 0.000208 0.006375 -0.005093 0.000323 -0.001139 0Cu 2py 0.000113 0.000267 -0.017329 -0.000448 0.000112 0.012185 0Cu 3pz 0.000354 -0.000302 0.003839 0.036826 -0.000686 -0.005924 0Cu 3px 0.000616 -0.000541 -0.013528 0.009953 -0.001095 0.001358 0Cu 3py -0.000251 -0.000505 0.034149 0.000948 -0.000641 -0.013815 0Cu 1dz2 0.001911 0.001145 -0.000520 -0.006286 0.002618 -0.000856 0Cu 1dxz 0.000817 0.000286 0.000995 0.009787 -0.000251 -0.004470 0Cu 1dyz -0.000879 -0.000866 -0.003421 0.002982 0.007673 0.000145 0Cu 1dx2y2 0.001046 0.000315 -0.004081 0.003759 0.000286 0.004871 0Cu 1dxy 0.000579 -0.000151 0.011703 0.001120 0.002775 -0.001915 0Cu 2dz2 -0.004365 -0.002397 0.001362 0.014165 -0.016306 0.002491 0Cu 2dxz -0.001888 -0.000641 -0.001891 -0.022366 0.002243 0.010479 0Cu 2dyz 0.002165 0.002436 0.007695 -0.008173 -0.043966 -0.000849 0Cu 2dx2y2 -0.002287 -0.000571 0.008884 -0.009135 -0.004099 -0.011853 0Cu 2dxy -0.001255 0.000546 -0.027605 -0.003185 -0.016723 0.000635 0Cu 3dz2 0.006309 0.001396 -0.002813 -0.013577 0.087106 -0.009197 0Cu 3dxz 0.002365 0.000740 -0.000558 0.024972 -0.014092 -0.011813 0Cu 3dyz -0.002961 -0.007491 -0.008292 0.023100 0.221828 0.000296 0Cu 3dx2y2 0.002514 -0.000321 -0.006830 0.015007 0.026576 0.017450 0Cu 3dxy 0.001831 -0.002529 0.037862 0.009492 0.086178 0.034137 0Cu 4pz 0.000664 0.001588 -0.008394 -0.092405 0.012124 -0.010293 0Cu 4px -0.001216 0.001427 0.032267 -0.022669 0.009872 0.006918 0Cu 4py 0.001209 0.000699 -0.087892 -0.004659 0.004496 -0.048340 0Cu 4dz2 0.012419 0.034666 0.007574 -0.098122 0.037703 -0.007724 0Cu 4dxz 0.010428 0.013265 0.013579 0.084217 -0.018752 -0.002410 0Cu 4dyz -0.030132 -0.017247 -0.008116 -0.138366 0.081214 -0.011652 0Cu 4dx2y2 0.016023 0.028443 -0.050211 0.018162 0.021123 -0.016358 0Cu 4dxy 0.004364 0.000851 0.055509 -0.053496 0.034472 -0.005741 0Cu 1f0 -0.042625 0.463569 -0.359098 0.507197 -0.056647 -0.026813 0Cu 1f+1 0.037736 -0.461961 -0.054105 0.634544 -0.035432 0.082836 0Cu 1f-1 0.021883 -0.281088 -0.319244 -0.347983 -0.016243 -0.042719 0Cu 1f+2 0.017203 -0.223340 -0.338585 0.008290 0.006234 -0.142537 0Cu 1f-2 -0.025535 0.289965 -0.005706 -0.172442 0.075750 0.092248 0Cu 1f+3 -0.056425 0.557353 -0.266079 -0.026643 -0.008319 -0.148945 0Cu 1f-3 -0.015467 0.195680 0.646896 0.147123 -0.059451 0.310467 1Cu 1s 0.000019 0.000027 -0.000191 0.000074 0.000151 -0.000376 1Cu 2s 0.000035 0.000040 -0.000263 0.000116 0.000257 -0.000397 1Cu 3s 0.000319 0.000444 -0.003077 0.001219 0.002519 -0.005851 1Cu 4s -0.000640 -0.000840 0.005079 -0.002271 -0.004676 0.008664 1Cu 5s -0.000046 0.002662 0.012289 0.006508 0.005710 0.007051 1Cu 6s -0.002616 -0.006832 -0.005038 0.000063 0.006642 0.023351 1Cu 1pz 0.000112 0.000149 -0.000107 -0.001080 0.001044 -0.001707 1Cu 1px 0.000017 0.000092 0.000569 -0.000311 0.000276 0.000625 1Cu 1py -0.000060 -0.000086 -0.000942 0.000015 0.000153 -0.005570 1Cu 2pz -0.000526 -0.000646 0.000458 0.003999 -0.004557 0.008083 1Cu 2px -0.000089 -0.000411 -0.002370 0.001138 -0.001206 -0.002899 1Cu 2py 0.000251 0.000374 0.003363 -0.000067 -0.000679 0.026281 1Cu 3pz 0.001545 0.001587 -0.001101 -0.006852 0.011056 -0.022745 1Cu 3px 0.000265 0.001010 0.005102 -0.001873 0.002899 0.007923 1Cu 3py -0.000534 -0.000910 -0.005135 0.000109 0.001579 -0.073017 1Cu 1dz2 -0.000454 -0.001864 0.000349 -0.004598 -0.007598 -0.001116 1Cu 1dxz -0.000431 -0.001209 0.001031 0.006572 0.001367 0.006396 1Cu 1dyz 0.000624 0.000675 -0.002680 0.001632 -0.021950 -0.003392 1Cu 1dx2y2 -0.000455 -0.001206 -0.003361 0.002158 -0.001822 -0.006467 1Cu 1dxy 0.000270 -0.000424 0.007424 0.000595 -0.008721 0.009239 1Cu 2dz2 0.000701 0.004301 -0.000645 0.010155 0.024846 0.002590 1Cu 2dxz 0.000959 0.002816 -0.002043 -0.014289 -0.004605 -0.015956 1Cu 2dyz -0.001910 -0.001575 0.005981 -0.003332 0.069198 0.008924 1Cu 2dx2y2 0.000951 0.002608 0.006960 -0.004492 0.006726 0.016275 1Cu 2dxy -0.000821 0.000902 -0.016294 -0.001107 0.027552 -0.020678 1Cu 3dz2 0.001241 -0.006322 -0.000467 -0.014774 -0.099103 -0.003460 1Cu 3dxz -0.001089 -0.003974 0.001135 0.019089 0.018116 0.028768 1Cu 3dyz 0.006555 0.001412 -0.008914 0.001920 -0.258690 -0.019770 1Cu 3dx2y2 -0.000773 -0.002797 -0.006599 0.005139 -0.031324 -0.030820 1Cu 3dxy 0.002819 -0.001373 0.022704 0.000073 -0.103016 0.018086 1Cu 4pz -0.007346 -0.005988 -0.000249 0.003778 -0.043807 0.127087 1Cu 4px -0.001963 -0.003337 -0.005247 -0.000244 -0.012997 -0.030307 1Cu 4py 0.001412 0.004110 -0.002561 0.001139 -0.007685 0.391944 1Cu 4dz2 -0.026530 -0.015721 0.000082 -0.019538 0.226115 0.021725 1Cu 4dxz -0.014666 -0.014544 0.000343 0.024714 -0.049718 0.026032 1Cu 4dyz 0.019932 0.038388 -0.005026 -0.026418 0.592199 0.047424 1Cu 4dx2y2 -0.026359 -0.020784 -0.008002 0.001793 0.070185 -0.015396 1Cu 4dxy 0.003039 -0.000922 0.009730 -0.011017 0.227996 0.061381 1Cu 1f0 0.481837 0.054587 0.035770 -0.124048 0.222548 0.163764 1Cu 1f+1 -0.438602 -0.035128 -0.013497 -0.289979 -0.279100 0.155865 1Cu 1f-1 -0.297630 -0.028617 -0.017142 0.010239 0.283886 0.338539 1Cu 1f+2 -0.218501 -0.020358 0.075073 0.166968 0.239220 -0.174365 1Cu 1f-2 0.288029 0.022894 -0.134613 0.044549 -0.641429 0.340824 1Cu 1f+3 0.555545 0.043726 0.141719 -0.063846 0.039848 -0.268784 1Cu 1f-3 0.194637 0.014973 -0.294276 -0.025557 0.364831 0.521487 2C 1s -0.000006 0.000040 -0.000076 -0.000082 0.000993 -0.000594 2C 2s 0.000110 -0.000035 0.000477 0.001021 0.000358 -0.002826 2C 3s -0.006614 0.006824 -0.014517 -0.049648 0.024221 0.048634 2C 4s 0.030232 -0.035374 0.015950 0.170353 -0.107154 -0.049524 2C 5s 0.017005 -0.017702 0.057049 0.095014 0.229477 -0.417045 2C 1pz -0.000446 0.000235 -0.004560 -0.008835 0.002528 0.012684 2C 1px 0.000336 -0.000189 0.000183 -0.000579 -0.005235 -0.005270 2C 1py -0.001767 0.001436 -0.002899 -0.005196 -0.001559 0.012973 2C 2pz 0.010658 -0.012852 -0.004017 0.069409 -0.066530 0.014680 2C 2px -0.001822 -0.001618 -0.013546 0.008928 0.076608 0.101202 2C 2py 0.017468 -0.018666 0.008678 0.042211 0.007583 -0.051805 2C 3pz 0.008392 -0.009143 0.017552 0.046365 0.059450 -0.121157 2C 3px 0.004261 -0.001991 0.018130 -0.014160 -0.002535 -0.065989 2C 3py -0.004625 0.003455 0.000701 0.018257 -0.003097 -0.036165 2C 1dz2 0.000071 -0.000116 0.002347 0.003504 -0.014091 -0.011035 2C 1dxz -0.000307 -0.000455 0.000299 0.001939 0.013455 0.006917 2C 1dyz 0.001307 -0.001272 -0.000172 0.006593 -0.007780 -0.000599 2C 1dx2y2 -0.001211 0.001275 -0.001586 -0.001340 0.003774 0.003300 2C 1dxy -0.000918 -0.000152 -0.000662 -0.000663 0.010838 0.008840 2C 2dz2 -0.000702 -0.000533 0.003726 0.020632 -0.034377 -0.012051 2C 2dxz -0.001946 0.000189 -0.003115 -0.013711 0.047607 0.030401 2C 2dyz 0.007435 -0.006661 0.005487 0.029641 -0.030849 -0.003467 2C 2dx2y2 -0.003588 0.004033 0.000754 -0.007284 0.012192 0.027175 2C 2dxy -0.000697 -0.001197 -0.009808 -0.001961 0.026667 0.035941 2C 1f0 -0.002364 0.001259 0.006749 0.011352 -0.029303 -0.020581 2C 1f+1 -0.001037 0.001238 0.003157 0.000495 0.002701 0.006165 2C 1f-1 0.002331 -0.000694 0.009125 0.014462 -0.024767 -0.022104 2C 1f+2 -0.003178 0.003216 -0.003549 -0.014456 0.023098 0.016225 2C 1f-2 -0.001550 -0.001893 -0.003046 0.003666 0.016104 0.012111 2C 1f+3 -0.001628 -0.001102 -0.004497 -0.001783 0.008671 0.008406 2C 1f-3 0.002068 -0.001994 0.002005 0.010188 -0.019759 -0.013452 3C 1s 0.000039 0.000022 0.000245 -0.000342 -0.000844 0.000339 3C 2s 0.000015 0.000129 -0.000849 0.000160 0.000086 0.001647 3C 3s 0.004239 -0.004047 0.055250 -0.020500 -0.020375 -0.014553 3C 4s -0.024503 0.014001 -0.221241 0.071865 0.043317 -0.082263 3C 5s -0.012134 0.039200 0.066899 -0.105920 -0.088457 0.564678 3C 1pz 0.001223 -0.001495 0.005391 -0.003214 -0.003502 -0.005457 3C 1px 0.000445 -0.000441 0.001919 -0.000457 0.005792 0.002402 3C 1py 0.000384 0.000198 -0.008645 0.003947 0.003937 0.013435 3C 2pz -0.013882 0.010527 -0.065468 0.042240 0.022678 -0.030998 3C 2px -0.007488 0.003199 -0.026982 -0.000493 -0.111141 -0.096472 3C 2py 0.006505 -0.001145 0.108861 -0.032000 -0.009828 0.038361 3C 3pz 0.004796 -0.000603 -0.004105 -0.034030 0.001004 0.067448 3C 3px 0.000192 0.000496 0.021348 -0.001102 0.034275 0.060209 3C 3py 0.007570 -0.013676 0.002443 0.017052 0.034468 -0.117399 3C 1dz2 -0.001129 0.000621 -0.000191 -0.000187 0.006481 0.003050 3C 1dxz -0.000669 0.001213 -0.001480 0.001516 -0.006520 -0.006146 3C 1dyz 0.001007 -0.000398 0.007127 -0.002426 -0.011413 -0.004167 3C 1dx2y2 0.000468 0.000142 0.005707 -0.005731 -0.013573 -0.004352 3C 1dxy 0.000272 -0.000339 0.004655 0.000769 0.014245 0.010563 3C 2dz2 -0.003739 0.003023 0.003718 0.001568 0.020943 0.005896 3C 2dxz -0.001740 0.002734 -0.008797 0.000317 -0.014667 -0.025294 3C 2dyz 0.005165 -0.004024 0.046592 -0.016845 -0.037433 0.004199 3C 2dx2y2 -0.000488 0.002031 0.025454 -0.017308 -0.020331 -0.010425 3C 2dxy 0.002212 0.000110 0.005690 -0.003636 0.044339 0.046259 3C 1f0 -0.000719 -0.000822 0.008838 -0.002353 -0.004299 -0.002972 3C 1f+1 -0.001539 0.002917 -0.009798 0.000198 0.019407 0.008053 3C 1f-1 0.003920 -0.001792 0.002073 -0.002294 -0.011611 -0.003696 3C 1f+2 0.001800 0.000102 0.016699 -0.012806 -0.031694 -0.016340 3C 1f-2 0.000999 -0.003078 0.010276 0.000451 0.000104 0.006431 3C 1f+3 -0.000296 -0.000522 -0.005274 0.005384 -0.000202 -0.006122 3C 1f-3 -0.001159 0.000955 0.011999 -0.010977 -0.039403 -0.027311 4C 1s 0.000162 0.000030 0.002628 0.003303 -0.005588 -0.007308 4C 2s 0.000258 0.000122 0.004775 0.005697 -0.010295 -0.012696 4C 3s 0.002858 -0.006426 -0.001531 0.026622 0.156076 0.004624 4C 4s -0.018518 0.028149 -0.114012 -0.262426 -0.511641 0.259569 4C 5s 0.021183 -0.027175 -0.022742 0.099009 -0.567841 0.108299 4C 1pz -0.002360 0.001782 -0.000984 -0.003807 0.030573 0.004059 4C 1px -0.001695 0.001600 -0.006450 -0.016389 -0.006941 0.001373 4C 1py 0.001155 -0.000899 -0.005001 -0.006366 0.015675 0.003005 4C 2pz 0.017542 -0.016915 -0.049822 -0.009917 -0.381555 0.108002 4C 2px 0.004409 -0.014190 -0.020181 0.030716 0.603384 0.219883 4C 2py 0.001459 -0.007934 -0.035850 -0.007103 0.012724 0.166409 4C 3pz 0.026434 -0.034366 0.029680 0.184063 -0.057400 -0.431678 4C 3px 0.011258 -0.002089 0.009020 0.100760 0.026669 -0.057051 4C 3py 0.030420 -0.029900 0.055535 0.130767 -0.015505 -0.311917 4C 1dz2 -0.001371 -0.001379 -0.006338 -0.013258 0.026293 0.024370 4C 1dxz 0.002079 0.001843 -0.002814 -0.011618 0.025177 0.003821 4C 1dyz -0.000589 0.003013 -0.022091 -0.029801 0.040829 0.069187 4C 1dx2y2 0.002390 0.002189 0.006624 -0.004046 -0.020859 -0.008550 4C 1dxy -0.004054 -0.003493 -0.012983 -0.012379 0.007912 0.018358 4C 2dz2 -0.004673 0.015303 0.026311 0.013535 -0.158115 -0.099844 4C 2dxz -0.012440 -0.002466 -0.002721 0.016193 0.339744 0.112475 4C 2dyz -0.004625 -0.000815 0.000719 -0.021124 -0.023573 -0.033612 4C 2dx2y2 -0.006206 -0.004682 -0.055661 -0.033104 -0.037154 0.139380 4C 2dxy 0.002145 0.004343 -0.018247 -0.046119 0.201704 0.168917 4C 1f0 0.003131 -0.005127 -0.001485 0.011505 0.020031 -0.005871 4C 1f+1 0.005531 -0.001635 0.019337 0.028893 -0.033061 -0.060645 4C 1f-1 0.000702 -0.001161 -0.006466 -0.003460 0.006617 0.042939 4C 1f+2 0.003074 -0.000539 -0.006097 -0.010366 -0.007658 0.026313 4C 1f-2 0.000604 -0.000924 -0.001783 0.002808 -0.029359 -0.002616 4C 1f+3 -0.000540 -0.002921 -0.005076 0.005102 -0.020739 0.010412 4C 1f-3 -0.003317 0.001895 0.020835 0.023127 -0.012737 -0.032975 5C 1s 0.000155 0.000234 -0.003218 0.002580 0.006979 0.005734 5C 2s 0.000308 0.000418 -0.005397 0.004516 0.012984 0.010142 5C 3s -0.004504 -0.000483 -0.032921 -0.000810 -0.176297 -0.022248 5C 4s 0.013406 -0.008036 0.290165 -0.108544 0.548810 -0.102217 5C 5s -0.020162 0.019313 -0.045813 -0.059081 0.518868 -0.183274 5C 1pz -0.002131 0.001296 0.002085 -0.004391 -0.020049 0.003148 5C 1px 0.000740 0.000578 0.014292 -0.009285 0.004912 -0.000887 5C 1py -0.001732 0.001873 -0.011127 0.006211 0.028062 -0.000618 5C 2pz -0.000374 -0.004929 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-0.000639 0.005321 0.037670 0.003063 0.021441 -0.034468 31O 1dxy 0.000411 0.006911 0.020439 -0.005445 0.005276 -0.008521 31O 2dz2 -0.000856 0.000087 -0.013444 -0.009038 -0.003913 0.003041 31O 2dxz 0.000807 -0.004081 -0.018792 0.001562 -0.021837 0.019685 31O 2dyz 0.000771 0.001777 -0.014656 0.017468 -0.026266 0.021497 31O 2dx2y2 -0.000437 -0.001442 -0.005000 -0.008459 -0.001028 -0.009532 31O 2dxy -0.000604 -0.003305 0.014166 -0.009831 0.028169 -0.031383 31O 1f0 -0.004022 -0.000294 -0.019356 0.015676 0.056683 0.002361 31O 1f+1 -0.002935 -0.005235 0.014504 -0.016961 -0.020528 -0.038456 31O 1f-1 0.003291 0.000822 0.011059 0.006098 0.036945 -0.006981 31O 1f+2 0.000762 -0.001899 0.030312 -0.014547 0.081497 -0.045904 31O 1f-2 -0.001042 0.002096 0.009524 -0.007164 0.016929 -0.006584 31O 1f+3 -0.001622 0.004641 0.028210 -0.026450 -0.041091 -0.041940 31O 1f-3 -0.006345 -0.003322 0.022644 -0.018646 0.063801 -0.042337 32O 1s 0.000034 0.000082 0.000139 0.000037 -0.000032 -0.000474 32O 2s 0.000134 0.000246 0.000399 0.000134 -0.000136 -0.001524 32O 3s -0.001912 -0.002238 -0.002955 -0.001509 0.002169 0.015314 32O 4s 0.003985 0.004309 0.005053 0.003617 -0.006123 -0.038315 32O 5s 0.002729 -0.010254 -0.020338 -0.003968 0.000544 0.076135 32O 1pz 0.000128 0.000131 -0.000527 -0.001321 -0.006051 0.002481 32O 1px 0.000486 0.000562 0.001364 -0.000129 -0.002422 -0.004280 32O 1py -0.000466 -0.001115 -0.001468 -0.000113 0.000632 0.007442 32O 2pz 0.000385 0.001118 0.000609 -0.006290 0.037496 0.003596 32O 2px -0.002088 -0.000574 -0.001967 -0.002776 0.015432 0.009538 32O 2py 0.002202 0.002729 0.001079 0.000539 -0.003586 -0.015839 32O 3pz 0.003541 0.004922 -0.002664 -0.014588 0.043873 0.015867 32O 3px 0.002123 0.007388 0.002572 -0.005478 0.014039 0.011969 32O 3py 0.003116 -0.008445 -0.005144 -0.001247 -0.002352 0.029414 32O 1dz2 -0.000261 0.002242 -0.000072 0.003100 0.004720 -0.002217 32O 1dxz 0.000750 0.001226 -0.001547 -0.002109 -0.003507 -0.003473 32O 1dyz -0.000462 -0.000309 -0.000755 -0.004000 0.023815 0.007721 32O 1dx2y2 0.000255 0.003049 0.003162 -0.002454 -0.000165 0.004429 32O 1dxy 0.000833 -0.000093 0.001858 -0.001934 0.009412 -0.006130 32O 2dz2 -0.000278 -0.000719 -0.000512 -0.003096 0.006715 0.003400 32O 2dxz 0.000164 -0.000700 -0.000037 0.003030 -0.009572 -0.001592 32O 2dyz 0.000639 0.001140 -0.000525 -0.004050 0.010593 0.004059 32O 2dx2y2 -0.000317 -0.001321 -0.000326 0.002015 -0.003635 -0.003581 32O 2dxy -0.001560 0.000114 0.001271 -0.001490 0.005214 0.000508 32O 1f0 -0.001140 -0.000047 0.004124 -0.009827 -0.001201 -0.004583 32O 1f+1 0.003725 0.004289 -0.003655 -0.021731 0.013381 0.021542 32O 1f-1 0.001237 0.001957 -0.001897 0.003559 0.004591 0.006229 32O 1f+2 -0.001225 -0.000783 -0.001460 0.006837 -0.013337 -0.003030 32O 1f-2 0.001721 0.002404 -0.004628 -0.005675 -0.005572 0.014418 32O 1f+3 -0.004666 -0.002643 0.005337 -0.005219 0.007968 -0.012894 32O 1f-3 -0.002355 -0.000547 -0.007380 0.002072 -0.000566 0.017365 33O 1s -0.000004 -0.000059 -0.000422 -0.000705 -0.002455 0.003010 33O 2s -0.000014 -0.000171 -0.002001 -0.003199 -0.008642 0.010593 33O 3s 0.000027 0.001422 0.035579 0.055261 0.114306 -0.138742 33O 4s 0.000194 -0.002752 -0.138038 -0.215054 -0.376706 0.464813 33O 5s -0.002832 0.028807 0.059037 0.064999 -0.241769 -0.115412 33O 1pz -0.000063 -0.000466 0.010192 0.011972 0.006263 -0.007172 33O 1px -0.000626 -0.000131 -0.006294 -0.012583 -0.042180 0.037356 33O 1py 0.000438 0.000283 -0.000007 0.005933 -0.013675 0.003712 33O 2pz 0.000328 0.004495 -0.058341 -0.077179 -0.129439 0.100094 33O 2px 0.001050 -0.000585 0.055040 0.096421 0.234312 -0.211265 33O 2py -0.001075 -0.002062 0.003436 -0.022867 0.016884 0.002994 33O 3pz -0.009094 -0.015304 0.023444 -0.028706 0.124604 0.060919 33O 3px -0.004683 -0.013378 -0.023190 -0.016070 0.055169 0.051802 33O 3py 0.014356 0.011097 -0.039613 0.015813 0.101280 0.022218 33O 1dz2 0.001805 0.005165 -0.011531 0.041296 0.019033 -0.055891 33O 1dxz 0.000728 0.007935 -0.009161 0.020561 0.011129 -0.015146 33O 1dyz -0.000097 -0.000745 0.038847 0.025149 0.010894 -0.027462 33O 1dx2y2 0.000091 0.010470 -0.034586 0.001538 -0.026782 0.029304 33O 1dxy -0.000733 -0.007997 0.004140 0.000612 -0.016831 0.017584 33O 2dz2 -0.000746 -0.000453 0.007298 -0.015941 -0.013554 0.009216 33O 2dxz -0.000079 -0.003189 0.022631 0.021843 0.043521 -0.039757 33O 2dyz 0.000468 -0.000036 -0.013568 -0.006364 -0.012283 0.004587 33O 2dx2y2 0.000170 -0.003590 -0.000293 -0.021196 -0.018876 0.028052 33O 2dxy -0.000542 0.003162 0.000797 0.001107 0.009932 -0.009222 33O 1f0 -0.004996 -0.001941 0.025202 0.016820 0.046641 -0.036626 33O 1f+1 -0.002240 -0.005401 -0.011307 -0.018149 -0.005608 0.047026 33O 1f-1 0.000214 -0.004319 -0.000733 0.002296 0.108918 -0.038121 33O 1f+2 -0.002010 -0.003630 -0.014803 -0.030614 -0.053397 0.050533 33O 1f-2 -0.000132 0.002032 -0.009958 -0.016719 -0.025404 0.026551 33O 1f+3 -0.005778 0.000211 -0.017971 -0.031324 -0.004594 0.051676 33O 1f-3 0.001407 0.002557 -0.018349 -0.016453 0.026091 0.021466 34O 1s -0.000030 0.000049 0.000207 -0.000420 -0.002115 -0.000313 34O 2s -0.000124 0.000137 0.000978 -0.001677 -0.007971 -0.002551 34O 3s 0.002041 -0.000990 -0.018405 0.025459 0.106368 0.052605 34O 4s -0.008401 0.001724 0.064147 -0.084899 -0.335553 -0.217119 34O 5s 0.032404 -0.015851 0.012697 0.000639 -0.616681 0.337285 34O 1pz 0.000540 0.000927 0.001133 -0.003187 -0.004497 0.007826 34O 1px 0.000169 0.000007 -0.008654 0.009073 0.024561 0.012316 34O 1py -0.000142 -0.000053 -0.000425 -0.000439 -0.001001 -0.012894 34O 2pz -0.003175 -0.002713 -0.005368 0.011468 0.011516 -0.002358 34O 2px -0.001334 -0.001029 0.044334 -0.053055 -0.238383 -0.066774 34O 2py -0.001551 -0.000039 -0.002283 0.004560 0.047413 0.032773 34O 3pz 0.008381 0.019050 0.018412 -0.014763 0.137530 -0.117308 34O 3px 0.007131 -0.009220 0.019043 -0.017649 -0.450592 -0.006195 34O 3py 0.018111 0.013285 -0.027687 0.030032 -0.074198 0.134173 34O 1dz2 -0.013064 -0.003826 -0.000590 -0.001076 0.007431 0.008925 34O 1dxz 0.005252 0.000908 -0.024452 0.016273 -0.000687 0.058203 34O 1dyz 0.002860 0.000849 0.001184 0.002259 0.047174 -0.057943 34O 1dx2y2 -0.006533 -0.002885 0.008258 -0.008311 0.013954 -0.025751 34O 1dxy 0.004147 0.000050 0.029137 -0.020575 0.005716 -0.054227 34O 2dz2 0.004542 0.001351 -0.004742 0.010453 0.038600 0.012675 34O 2dxz -0.002512 0.000359 0.002866 0.000935 -0.009123 -0.004913 34O 2dyz -0.000889 -0.000179 -0.003877 -0.000336 -0.007427 0.018223 34O 2dx2y2 0.000790 0.000162 0.008650 -0.008715 -0.059162 -0.008788 34O 2dxy -0.002680 -0.000031 -0.007889 0.008025 0.043727 0.028730 34O 1f0 0.002759 0.000020 0.020183 -0.013916 0.028472 -0.037056 34O 1f+1 0.002645 0.007083 0.000238 0.017643 -0.049149 0.007686 34O 1f-1 -0.004558 -0.002252 -0.005911 -0.002812 -0.008473 0.023636 34O 1f+2 0.001243 0.000172 -0.024220 0.014497 -0.098534 0.071860 34O 1f-2 0.003498 0.000076 -0.021541 0.004797 -0.080576 0.077004 34O 1f+3 0.003062 -0.002649 -0.022696 0.000542 -0.042126 0.030494 34O 1f-3 0.006298 0.005372 -0.021110 0.022154 -0.054818 0.032088 35O 1s -0.000004 -0.000053 -0.000179 -0.000158 0.001915 0.000222 35O 2s -0.000059 -0.000186 -0.000761 -0.000680 0.007170 0.002452 35O 3s 0.001235 0.002030 0.012915 0.011828 -0.095819 -0.055424 35O 4s -0.004603 -0.005979 -0.039935 -0.033537 0.297789 0.229635 35O 5s -0.019562 0.028444 0.027491 -0.001823 0.724493 -0.452074 35O 1pz 0.000150 0.000445 0.000349 -0.001295 0.003006 -0.015119 35O 1px 0.001144 0.000893 0.005995 0.005619 -0.020749 -0.007749 35O 1py 0.000131 -0.000315 0.000448 0.002691 -0.006679 -0.012246 35O 2pz -0.001988 -0.001101 0.001665 0.005622 0.023237 0.020015 35O 2px -0.006642 -0.002214 -0.024934 -0.019214 0.212219 0.049461 35O 2py 0.000552 0.001742 -0.003031 -0.007014 0.100266 0.040554 35O 3pz 0.012905 0.008624 -0.024793 -0.018267 -0.147952 0.221991 35O 3px 0.003888 0.023734 0.007380 -0.002679 0.482129 -0.036203 35O 3py -0.011912 -0.013269 -0.011231 -0.012851 0.091584 0.105024 35O 1dz2 -0.010511 -0.002818 0.005400 0.004485 0.030271 -0.057798 35O 1dxz 0.001357 -0.000992 0.019404 0.027027 -0.002590 -0.063803 35O 1dyz 0.009265 0.003239 0.010954 0.016441 0.051803 -0.075081 35O 1dx2y2 -0.001974 -0.001654 -0.011518 -0.016877 -0.006486 0.029227 35O 1dxy -0.008129 -0.001740 0.007008 0.010552 0.008089 -0.020155 35O 2dz2 0.003568 0.000732 -0.001595 0.000903 -0.040519 0.002973 35O 2dxz -0.001254 0.000238 -0.003090 -0.001201 0.031768 0.011858 35O 2dyz -0.003388 -0.000719 -0.002874 -0.006479 0.006916 0.025469 35O 2dx2y2 -0.001238 0.000512 -0.004732 0.000251 0.031655 0.005090 35O 2dxy 0.002893 0.000560 -0.004744 -0.003716 0.057517 0.029184 35O 1f0 0.005103 0.002971 -0.019569 -0.018356 -0.060942 0.075382 35O 1f+1 0.000021 0.005695 -0.006491 0.015044 0.027570 0.011020 35O 1f-1 -0.000792 0.001118 -0.007048 0.001488 -0.037608 0.036361 35O 1f+2 0.001619 0.003661 0.016301 0.040859 0.117927 -0.106817 35O 1f-2 0.001639 -0.002900 0.007595 0.001913 -0.008595 0.011716 35O 1f+3 0.005380 0.001889 0.023320 0.027126 0.086566 -0.070758 35O 1f-3 -0.001182 -0.004417 0.017491 0.003910 0.060721 -0.057734 642 643 644 645 646 647 5.71631 5.72374 5.74154 5.75115 5.75193 5.76384 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000195 -0.001367 -0.000043 -0.000122 0.000004 0.002081 0Cu 2s -0.000174 -0.000029 -0.000089 -0.000051 -0.000144 0.005282 0Cu 3s -0.002978 -0.018915 -0.000739 -0.001775 -0.000185 0.037438 0Cu 4s 0.004168 0.014145 0.001486 0.001442 0.001978 -0.091894 0Cu 5s -0.000544 0.206737 -0.003043 0.030416 -0.031261 0.446941 0Cu 6s 0.008541 0.074627 -0.005761 -0.001529 0.003056 -0.000272 0Cu 1pz -0.002802 0.001890 0.000523 0.004363 0.006505 0.002857 0Cu 1px -0.001495 -0.005051 0.000182 -0.000338 0.003183 -0.008474 0Cu 1py 0.001040 -0.001568 0.000134 0.006869 -0.003899 -0.002099 0Cu 2pz 0.010551 -0.008074 -0.002310 -0.019106 -0.028544 -0.012154 0Cu 2px 0.005869 0.021785 -0.000797 0.001458 -0.013934 0.036083 0Cu 2py -0.004024 0.006658 -0.000566 -0.030146 0.017117 0.008997 0Cu 3pz -0.010510 0.017235 0.006219 0.049024 0.073213 0.029146 0Cu 3px -0.008319 -0.047584 0.002120 -0.003718 0.035521 -0.087262 0Cu 3py 0.005329 -0.014446 0.001281 0.077285 -0.044268 -0.022051 0Cu 1dz2 0.002351 0.012004 0.007338 -0.003581 -0.007660 0.023743 0Cu 1dxz -0.001690 0.018235 -0.002367 0.010216 0.009063 0.031379 0Cu 1dyz -0.001293 0.003487 0.018774 -0.003184 0.003601 0.006669 0Cu 1dx2y2 -0.003758 -0.026459 0.001511 -0.005177 0.009907 -0.046288 0Cu 1dxy 0.000150 -0.010446 0.007631 0.011416 -0.006031 -0.021205 0Cu 2dz2 -0.004249 -0.029537 -0.020451 0.009052 0.019598 -0.063538 0Cu 2dxz 0.001384 -0.044890 0.006050 -0.026263 -0.022616 -0.084181 0Cu 2dyz 0.001989 -0.008135 -0.052631 0.008692 -0.008985 -0.017516 0Cu 2dx2y2 0.008007 0.065373 -0.004817 0.013617 -0.025371 0.124165 0Cu 2dxy 0.000146 0.025573 -0.021429 -0.028211 0.015141 0.056601 0Cu 3dz2 -0.007401 0.056255 0.070591 -0.016740 -0.036828 0.140636 0Cu 3dxz 0.023560 0.084441 -0.014302 0.050873 0.038062 0.185351 0Cu 3dyz 0.006858 0.012859 0.182824 -0.020612 0.016085 0.037666 0Cu 3dx2y2 -0.002029 -0.125597 0.021834 -0.029008 0.048165 -0.274153 0Cu 3dxy -0.006038 -0.047723 0.073844 0.045528 -0.025868 -0.123862 0Cu 4pz -0.048557 -0.022056 -0.026940 -0.263332 -0.387282 -0.090073 0Cu 4px -0.007076 0.061018 -0.009100 0.001323 -0.176957 0.274705 0Cu 4py 0.006144 0.031144 -0.006442 -0.406920 0.246625 0.088451 0Cu 4dz2 -0.049282 0.055412 -0.230023 0.008388 -0.014538 0.064110 0Cu 4dxz 0.031347 0.090029 0.049471 0.042951 0.015085 0.096969 0Cu 4dyz -0.124397 0.001501 -0.616303 0.042798 0.065816 0.009679 0Cu 4dx2y2 -0.004137 -0.103392 -0.075861 -0.023682 0.047313 -0.190965 0Cu 4dxy -0.041330 -0.012719 -0.237358 0.059753 -0.008173 -0.109600 0Cu 1f0 0.164823 -0.191345 0.226602 -0.189876 0.191681 0.335609 0Cu 1f+1 0.311104 0.150353 -0.264836 -0.187414 -0.179565 -0.255707 0Cu 1f-1 -0.048444 0.030961 0.310498 -0.586637 -0.131300 -0.009673 0Cu 1f+2 -0.092560 0.279341 0.224938 0.192190 0.532962 -0.406012 0Cu 1f-2 -0.066925 0.096004 -0.666943 -0.340230 0.330475 -0.128832 0Cu 1f+3 0.106822 0.288774 0.050203 0.058577 -0.382239 -0.501929 0Cu 1f-3 -0.037281 0.168836 0.390510 -0.279141 0.142945 -0.277042 1Cu 1s -0.000047 -0.002952 -0.000006 0.000349 -0.000141 -0.001222 1Cu 2s -0.000095 -0.003933 0.000001 0.000257 -0.000099 -0.004752 1Cu 3s -0.000796 -0.047257 -0.000077 0.005248 -0.002116 -0.024675 1Cu 4s 0.001774 0.081433 0.000034 -0.006871 0.002659 0.075989 1Cu 5s -0.007037 -0.111336 0.005514 0.004312 -0.005658 -0.510127 1Cu 6s 0.004509 0.063422 -0.002157 -0.041999 0.020388 -0.029236 1Cu 1pz -0.005298 0.000293 -0.000249 0.000496 0.000015 0.003350 1Cu 1px -0.002019 0.000374 -0.000090 -0.000320 0.000511 -0.010196 1Cu 1py 0.001518 0.000427 -0.000050 0.000263 -0.000430 -0.002106 1Cu 2pz 0.024993 -0.001010 0.001372 0.000086 0.003145 -0.014184 1Cu 2px 0.009490 -0.002399 0.000487 0.001390 -0.000726 0.043274 1Cu 2py -0.007216 -0.001850 0.000276 0.002281 -0.000252 0.008773 1Cu 3pz -0.069364 0.002957 -0.005222 -0.017219 -0.032136 0.032957 1Cu 3px -0.026577 0.003009 -0.001828 -0.003532 -0.009253 -0.101321 1Cu 3py 0.020559 0.003254 -0.001052 -0.031582 0.016843 -0.019026 1Cu 1dz2 -0.006050 -0.000726 -0.004451 -0.001825 0.001408 -0.026324 1Cu 1dxz 0.008962 -0.000375 0.001497 -0.003666 0.001542 -0.035552 1Cu 1dyz 0.001919 0.000058 -0.011056 -0.000517 0.001198 -0.007195 1Cu 1dx2y2 0.006125 -0.000476 -0.001119 0.004541 -0.002078 0.052800 1Cu 1dxy -0.002275 0.001226 -0.004297 0.002266 -0.000436 0.022351 1Cu 2dz2 0.014087 0.004898 0.019334 0.005457 -0.002445 0.069598 1Cu 2dxz -0.020690 0.005075 -0.004850 0.008025 -0.006049 0.093973 1Cu 2dyz -0.005401 0.000511 0.048444 0.001285 -0.003996 0.018836 1Cu 2dx2y2 -0.015223 -0.005060 0.005587 -0.011431 0.004252 -0.139539 1Cu 2dxy 0.004867 -0.005981 0.018951 -0.008386 0.002465 -0.058762 1Cu 3dz2 -0.018852 -0.022850 -0.088924 -0.020348 -0.008536 -0.150203 1Cu 3dxz 0.024849 -0.025536 0.016614 0.002320 0.035839 -0.201190 1Cu 3dyz 0.009302 -0.003400 -0.221381 -0.003720 0.023371 -0.039998 1Cu 3dx2y2 0.024384 0.035452 -0.028101 0.018706 0.007284 0.299561 1Cu 3dxy -0.004716 0.023860 -0.086926 0.047514 -0.019445 0.123721 1Cu 4pz 0.376125 -0.038362 0.043954 0.211850 0.323841 -0.087810 1Cu 4px 0.148517 0.066567 0.016951 0.015103 0.126448 0.276670 1Cu 4py -0.120072 0.009445 0.006402 0.340554 -0.205137 0.044690 1Cu 4dz2 0.040467 -0.002423 0.037272 -0.031216 -0.063138 -0.084687 1Cu 4dxz 0.002414 0.008566 -0.002226 0.029726 0.040182 -0.133385 1Cu 4dyz 0.175557 -0.015946 0.124674 -0.057979 -0.103710 -0.004132 1Cu 4dx2y2 0.033697 0.038390 0.012778 -0.031452 0.022216 0.228208 1Cu 4dxy 0.049601 0.049854 0.047567 0.009456 -0.058058 0.101652 1Cu 1f0 0.114378 0.311150 0.024755 0.087800 -0.122083 0.182189 1Cu 1f+1 0.414243 -0.278599 0.008677 0.057471 0.061902 -0.150906 1Cu 1f-1 0.180286 -0.053437 0.050572 0.240078 0.049158 -0.028193 1Cu 1f+2 -0.483048 -0.407252 -0.019014 -0.085950 -0.201596 -0.245109 1Cu 1f-2 -0.308400 -0.137073 -0.059216 0.145697 -0.098373 -0.098497 1Cu 1f+3 0.328718 -0.506392 0.024568 -0.034713 0.163023 -0.284570 1Cu 1f-3 -0.069705 -0.280017 0.039091 0.058390 -0.050587 -0.176430 2C 1s -0.000223 0.001633 -0.001125 -0.000627 -0.000211 -0.000473 2C 2s -0.001571 0.001047 -0.000755 0.000908 0.000345 -0.000494 2C 3s 0.021678 0.092924 -0.005542 -0.042171 -0.010122 -0.015034 2C 4s 0.039618 -0.568180 -0.009816 0.034913 -0.028921 0.102055 2C 5s -0.535605 0.076987 -0.175595 0.345947 0.264488 -0.018332 2C 1pz 0.013949 0.009137 0.003055 -0.003998 -0.003616 0.001656 2C 1px -0.001876 -0.002221 -0.004892 -0.014560 -0.007129 -0.009806 2C 1py 0.003577 0.005199 0.001386 -0.010144 -0.001170 -0.001959 2C 2pz 0.000826 -0.343244 -0.049793 -0.072307 -0.031355 0.029699 2C 2px 0.066474 -0.020945 0.095849 0.153606 0.064518 0.134643 2C 2py 0.049382 -0.210535 -0.019008 0.041386 -0.033965 0.056852 2C 3pz -0.108278 -0.003289 -0.036758 0.111628 0.055490 -0.006003 2C 3px -0.055379 0.003330 -0.063133 -0.022458 -0.008401 -0.004359 2C 3py -0.083178 -0.024226 -0.009227 0.031148 0.045400 0.006927 2C 1dz2 -0.006846 -0.017145 -0.004335 -0.005702 -0.003483 -0.004540 2C 1dxz 0.008908 -0.002120 0.016304 0.027871 0.008026 0.013733 2C 1dyz -0.001766 -0.021781 0.007005 0.009662 0.003863 0.004823 2C 1dx2y2 0.000674 0.006744 -0.002267 -0.002773 -0.000225 -0.000732 2C 1dxy 0.004910 -0.001431 0.010683 0.015450 0.007574 0.010444 2C 2dz2 -0.019216 -0.091367 -0.033985 -0.059579 -0.025269 -0.025344 2C 2dxz 0.029394 -0.014236 0.020028 0.063724 0.021915 0.070749 2C 2dyz 0.012595 -0.115330 0.019081 0.021068 -0.000758 0.026691 2C 2dx2y2 -0.003695 0.046397 0.007653 0.001334 0.014974 0.002638 2C 2dxy 0.016465 -0.003677 0.025667 0.055285 0.024614 0.048281 2C 1f0 -0.021770 -0.019052 -0.003454 -0.020487 -0.008283 -0.020102 2C 1f+1 0.000154 -0.008134 0.031351 0.054261 0.024337 0.027191 2C 1f-1 -0.012802 -0.035126 0.009056 0.009047 0.003022 -0.001620 2C 1f+2 0.010574 0.023091 -0.015655 -0.014726 -0.003861 0.002745 2C 1f-2 0.011338 -0.004439 0.022082 0.052002 0.016588 0.029838 2C 1f+3 0.003625 0.003221 0.002475 0.010576 0.000721 0.009780 2C 1f-3 -0.008414 -0.013501 0.012800 0.010298 0.003644 -0.001991 3C 1s -0.000604 0.001697 0.001023 0.000130 -0.000437 -0.000436 3C 2s -0.002728 0.001244 0.000445 -0.000401 0.001247 -0.000063 3C 3s 0.049996 0.088604 0.020496 0.007100 -0.044828 -0.031827 3C 4s -0.064778 -0.552187 -0.066882 0.044559 0.032240 0.164606 3C 5s -0.508821 0.076080 0.189173 -0.172321 0.260761 0.010586 3C 1pz 0.015435 0.005700 -0.001812 -0.002507 -0.003020 0.001695 3C 1px 0.000249 -0.000351 0.003300 0.005737 -0.016283 -0.012190 3C 1py -0.012268 -0.008285 0.000743 -0.003778 0.005625 0.001495 3C 2pz -0.091556 -0.194055 0.026709 0.064730 -0.034713 0.005318 3C 2px 0.050809 -0.080629 -0.075271 -0.038220 0.158000 0.166688 3C 2py -0.024107 0.329839 0.003273 -0.023903 0.043255 -0.065869 3C 3pz -0.031273 -0.028005 -0.010233 -0.036298 0.040248 0.013763 3C 3px -0.043379 -0.011225 0.040607 0.005345 -0.042325 0.003836 3C 3py 0.153701 -0.006399 -0.038297 0.033199 -0.094372 -0.010683 3C 1dz2 -0.003032 0.003622 0.004740 0.002570 -0.007701 -0.006348 3C 1dxz 0.002975 -0.004709 -0.009114 -0.004383 0.014952 0.008791 3C 1dyz 0.004408 0.020392 0.001694 0.000208 0.001709 0.000474 3C 1dx2y2 0.011006 0.015718 -0.001200 -0.003568 0.002076 0.004024 3C 1dxy -0.009840 0.008468 0.017178 0.009446 -0.029784 -0.018187 3C 2dz2 -0.034183 0.011083 0.004846 0.014212 -0.014258 -0.026834 3C 2dxz 0.001977 -0.034285 -0.017787 -0.001226 0.040874 0.042160 3C 2dyz 0.014486 0.108533 0.011079 -0.012063 0.007696 0.004118 3C 2dx2y2 0.029753 0.086113 -0.021770 -0.031738 0.058256 0.023424 3C 2dxy -0.037325 0.043998 0.040591 0.026702 -0.077928 -0.093251 3C 1f0 0.006013 0.014049 0.002128 -0.003332 -0.002831 -0.002574 3C 1f+1 -0.011615 -0.010832 -0.009856 -0.001566 0.008669 -0.002011 3C 1f-1 0.010584 0.003326 -0.005017 -0.005123 0.015215 0.013353 3C 1f+2 0.029110 0.029353 0.003707 -0.005542 0.011554 0.015075 3C 1f-2 -0.005077 0.015775 0.026282 0.015408 -0.048936 -0.026631 3C 1f+3 0.004505 -0.017048 -0.029943 -0.021633 0.054248 0.035646 3C 1f-3 0.025248 0.024369 0.004606 -0.004979 0.013894 0.022927 4C 1s -0.005836 -0.002234 0.006365 0.009280 0.003784 0.000568 4C 2s -0.010026 -0.002552 0.011531 0.016190 0.006657 0.000626 4C 3s 0.006863 -0.000683 -0.138273 0.002439 -0.002608 0.002658 4C 4s 0.179560 0.033519 0.383242 -0.423573 -0.152246 -0.028861 4C 5s 0.185351 -0.200738 0.411966 -0.115444 -0.049740 0.043679 4C 1pz 0.001425 0.034439 -0.011334 -0.008860 -0.002293 -0.000930 4C 1px -0.000859 0.001406 -0.030072 0.003106 0.004442 -0.019186 4C 1py -0.002231 0.019624 -0.018673 -0.003329 0.001542 -0.007688 4C 2pz 0.119000 -0.494376 -0.207403 -0.338046 -0.159968 -0.070852 4C 2px 0.212987 0.067031 0.797709 0.328736 0.080381 0.487235 4C 2py 0.161270 -0.251924 0.179916 -0.093091 -0.062866 0.146481 4C 3pz -0.431909 -0.056490 -0.058057 0.295200 0.223104 0.028729 4C 3px -0.035133 -0.044296 0.128166 0.018983 0.020426 -0.126595 4C 3py -0.244289 -0.041435 0.007764 0.199558 0.110193 -0.037861 4C 1dz2 0.036750 0.015811 -0.037767 -0.043332 -0.026261 0.002981 4C 1dxz 0.009750 0.006560 -0.008450 -0.009098 -0.008825 -0.015012 4C 1dyz 0.047839 0.020163 -0.047123 -0.083875 -0.030928 -0.004147 4C 1dx2y2 0.000998 -0.013701 0.021658 0.013845 -0.003269 0.000151 4C 1dxy 0.015276 -0.001123 -0.001640 -0.022256 -0.006402 -0.007874 4C 2dz2 -0.171774 0.076298 -0.186189 -0.158187 -0.014247 -0.201596 4C 2dxz 0.057706 0.196169 0.322377 0.409852 0.173566 0.286574 4C 2dyz 0.001853 0.130485 0.030729 0.014023 0.000443 -0.033488 4C 2dx2y2 0.070717 -0.110144 0.027798 -0.119463 -0.028276 0.042739 4C 2dxy 0.138967 0.065126 0.270606 0.203099 0.065211 0.227133 4C 1f0 -0.013837 0.001509 0.030477 0.055169 0.017718 0.033941 4C 1f+1 -0.043974 -0.015735 0.006966 0.045639 0.026731 -0.024654 4C 1f-1 0.033077 -0.034621 -0.000385 0.002747 0.003144 0.013360 4C 1f+2 0.014882 0.009291 -0.036438 -0.043500 -0.008833 -0.031900 4C 1f-2 -0.012455 -0.022417 -0.015404 -0.049329 -0.023046 -0.026964 4C 1f+3 0.010909 -0.015075 -0.032163 -0.019505 -0.013339 -0.034824 4C 1f-3 -0.035509 -0.002112 0.004419 0.080059 0.030322 -0.014417 5C 1s -0.006353 -0.002235 -0.006047 -0.003511 0.009567 0.001320 5C 2s -0.010946 -0.002614 -0.010718 -0.006110 0.016451 0.001851 5C 3s -0.017061 0.007052 0.110832 -0.010215 0.037301 0.016534 5C 4s 0.323789 -0.000956 -0.274682 0.203088 -0.616400 -0.116531 5C 5s 0.195045 -0.197501 -0.405274 0.077447 -0.160663 0.036168 5C 1pz -0.001480 0.021438 0.004231 -0.000670 -0.001908 0.000525 5C 1px 0.007504 0.006063 0.033284 -0.004324 -0.003231 -0.017643 5C 1py -0.000051 -0.033269 -0.015505 -0.000195 0.005301 0.005018 5C 2pz 0.071711 -0.296064 0.196613 0.115003 -0.312796 -0.111869 5C 2px 0.203171 -0.036896 -0.750503 -0.042586 0.306772 0.517964 5C 2py -0.142492 0.462014 -0.071790 -0.161441 0.345349 0.015909 5C 3pz -0.286153 0.006914 0.040049 -0.050008 0.129688 0.072200 5C 3px -0.252390 -0.066309 -0.126322 -0.033389 0.122660 -0.122325 5C 3py 0.448627 0.041579 -0.013954 0.127636 -0.204004 -0.087446 5C 1dz2 -0.012704 0.002468 -0.003432 -0.015886 0.021289 0.007945 5C 1dxz 0.013663 0.006903 0.016047 -0.000181 -0.020370 -0.009904 5C 1dyz -0.058589 -0.016268 -0.043305 -0.025271 0.083117 0.006855 5C 1dx2y2 -0.010238 -0.020946 -0.036245 -0.019517 0.033332 0.002613 5C 1dxy -0.025899 -0.008961 -0.021830 -0.017109 0.039655 0.017284 5C 2dz2 -0.147753 -0.013685 0.114228 0.031763 -0.023959 -0.113286 5C 2dxz -0.009706 0.146566 -0.149425 -0.086550 0.286674 0.154187 5C 2dyz 0.065897 -0.053841 -0.116687 -0.072766 0.187427 0.186877 5C 2dx2y2 0.158404 -0.112042 -0.195749 0.016923 0.082044 0.224878 5C 2dxy -0.109965 -0.192096 0.289525 0.144919 -0.387075 -0.293864 5C 1f0 -0.048410 0.028084 -0.026078 -0.019676 0.040596 0.018786 5C 1f+1 -0.018102 -0.000257 -0.004658 -0.020901 0.072487 -0.005158 5C 1f-1 -0.010973 -0.004273 0.002728 0.005617 -0.013089 -0.014143 5C 1f+2 -0.038206 0.013410 0.022521 0.000757 -0.007135 -0.045589 5C 1f-2 0.034149 0.022410 0.021167 -0.003669 -0.014151 -0.002728 5C 1f+3 -0.030613 -0.027414 0.005194 -0.024342 0.040551 -0.029043 5C 1f-3 0.023618 -0.005324 0.039946 0.036577 -0.099832 -0.047207 6C 1s 0.007643 -0.003155 -0.006140 0.004077 -0.009668 0.000469 6C 2s 0.013270 -0.004113 -0.011178 0.007171 -0.017013 0.000604 6C 3s 0.000486 -0.004611 0.134854 -0.003256 0.007297 -0.014787 6C 4s -0.308444 0.090551 -0.376069 -0.162909 0.400996 0.060779 6C 5s -0.130048 -0.177335 -0.402370 -0.086218 0.091082 0.061099 6C 1pz 0.001267 -0.019230 -0.019772 0.000585 -0.002582 0.010181 6C 1px 0.002698 -0.013691 0.017728 -0.000284 -0.008282 -0.012704 6C 1py -0.003210 0.032419 0.024437 -0.002407 0.006590 -0.010721 6C 2pz 0.197134 0.197230 0.267288 -0.000394 -0.040539 -0.204246 6C 2px -0.122746 0.295354 -0.752909 0.260690 -0.460756 0.408909 6C 2py -0.236421 -0.389937 -0.202947 -0.073346 0.156582 0.193757 6C 3pz -0.253467 0.061980 0.030517 -0.067010 0.208201 0.051129 6C 3px -0.216216 -0.011383 -0.135480 -0.048258 0.177348 -0.141995 6C 3py 0.392017 -0.119349 -0.023121 0.163413 -0.334941 -0.036200 6C 1dz2 0.014609 -0.002633 -0.007760 0.019164 -0.020582 -0.006535 6C 1dxz -0.018100 0.013014 0.020909 -0.005327 0.020257 0.005069 6C 1dyz 0.068257 -0.022308 -0.034604 0.028554 -0.079407 0.006644 6C 1dx2y2 0.018878 -0.020070 -0.027288 0.020222 -0.028903 0.008033 6C 1dxy 0.029643 -0.019852 -0.035616 0.015360 -0.041852 -0.008470 6C 2dz2 0.041872 0.041348 -0.094040 0.062325 -0.200172 0.099131 6C 2dxz 0.181956 0.035091 0.168634 -0.057112 0.080599 -0.178180 6C 2dyz 0.069263 -0.149865 0.181849 -0.061492 0.148454 -0.121234 6C 2dx2y2 0.015314 -0.217915 0.193056 -0.185718 0.320726 -0.132593 6C 2dxy -0.200037 -0.002971 -0.296877 0.145773 -0.275029 0.307350 6C 1f0 -0.041451 -0.014555 -0.004578 -0.015277 0.056711 0.025804 6C 1f+1 -0.043024 0.003313 0.027374 -0.018478 0.034656 -0.010234 6C 1f-1 0.007613 -0.006610 0.007766 -0.017663 0.023239 -0.012288 6C 1f+2 -0.019985 -0.035392 0.025290 -0.020096 0.034239 -0.033132 6C 1f-2 0.003544 -0.016803 -0.006189 0.031792 -0.069627 0.005495 6C 1f+3 -0.017763 0.010820 0.042875 -0.023429 0.065162 -0.039794 6C 1f-3 0.062250 -0.026219 0.001950 0.017211 -0.032612 -0.036672 7C 1s 0.004156 -0.002879 0.005746 -0.009386 -0.003545 0.001241 7C 2s 0.007262 -0.003636 0.010209 -0.016248 -0.005985 0.001874 7C 3s 0.012437 -0.004955 -0.111660 -0.024376 -0.024415 -0.000970 7C 4s -0.205704 0.081302 0.294400 0.542756 0.272797 -0.028562 7C 5s -0.281121 -0.174268 0.399746 0.117191 0.139934 0.053343 7C 1pz -0.005333 -0.031281 0.028230 -0.006125 -0.000062 0.014538 7C 1px -0.007307 -0.009988 -0.020907 -0.000942 0.001570 -0.016560 7C 1py -0.008504 -0.020910 0.008247 -0.003228 0.002025 0.001743 7C 2pz 0.264337 0.380370 -0.304778 -0.122210 -0.065799 -0.262280 7C 2px -0.037240 0.183751 0.688254 -0.444620 -0.244337 0.488786 7C 2py 0.146568 0.282310 0.095499 -0.270449 -0.133511 0.043881 7C 3pz -0.475682 0.114995 -0.063199 0.268860 0.116316 -0.008555 7C 3px -0.032061 -0.039733 0.117202 0.022152 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-0.002970 33O 1px 0.025471 -0.003017 -0.015242 0.015622 0.006513 -0.013142 33O 1py 0.012878 -0.002972 0.002509 0.017564 0.015346 -0.009407 33O 2pz 0.104907 0.008985 -0.137361 -0.054005 -0.012676 -0.103845 33O 2px -0.150479 0.025420 0.151596 -0.024415 -0.018529 0.158438 33O 2py -0.033916 0.012838 -0.025553 -0.035227 -0.032751 0.007038 33O 3pz 0.019994 0.153667 -0.206173 -0.147279 -0.072508 0.093379 33O 3px 0.020912 -0.109319 0.415164 -0.159107 -0.060277 0.164095 33O 3py 0.071313 0.058317 0.050584 -0.152717 -0.067894 0.104213 33O 1dz2 -0.015501 0.005065 -0.009576 0.094179 0.034625 -0.016140 33O 1dxz 0.000856 0.009614 -0.014395 0.008931 0.005193 0.000716 33O 1dyz -0.034772 0.024613 -0.042990 0.117619 0.056010 -0.018333 33O 1dx2y2 0.041810 0.001996 0.000802 -0.057268 -0.022690 0.010629 33O 1dxy 0.020623 0.014838 -0.028920 -0.007000 -0.007217 0.003524 33O 2dz2 0.002783 -0.002137 -0.020071 -0.028607 -0.018372 -0.020251 33O 2dxz -0.038513 -0.008620 0.065447 0.021291 0.005325 0.045839 33O 2dyz 0.004102 -0.009899 -0.005780 -0.044524 -0.013911 -0.011021 33O 2dx2y2 0.012998 0.002441 -0.025870 -0.000824 -0.001542 -0.013269 33O 2dxy -0.003482 -0.006730 0.022991 -0.000562 -0.005078 0.018042 33O 1f0 -0.035905 0.029166 -0.041680 0.031508 0.045310 -0.001998 33O 1f+1 0.022318 -0.006220 0.042910 -0.082413 -0.022617 0.024934 33O 1f-1 -0.028592 0.030576 0.028132 -0.095146 -0.040928 0.059382 33O 1f+2 0.031490 -0.019894 0.048732 -0.059642 -0.003281 0.011033 33O 1f-2 0.025172 -0.028832 0.033359 -0.042771 -0.011394 -0.001010 33O 1f+3 0.021946 -0.010759 0.071669 -0.119889 -0.042207 0.042001 33O 1f-3 0.035187 0.014563 0.048399 -0.104502 -0.059010 0.053191 34O 1s 0.000173 0.001014 -0.001768 0.002112 -0.004302 0.001363 34O 2s 0.002294 0.003449 -0.006517 0.006980 -0.014076 0.005038 34O 3s -0.054955 -0.040059 0.097910 -0.091659 0.185047 -0.071932 34O 4s 0.227882 0.128905 -0.343651 0.310160 -0.622425 0.256920 34O 5s -0.422140 0.361217 -0.423376 0.148147 -0.305357 0.344345 34O 1pz -0.007249 0.001896 -0.014949 0.021718 -0.027067 0.007719 34O 1px -0.014477 -0.007391 0.031436 -0.019879 0.048133 -0.007264 34O 1py 0.013590 -0.002047 0.013549 -0.007028 0.031309 -0.011145 34O 2pz 0.011567 0.000503 0.040852 -0.061440 0.074127 -0.025781 34O 2px 0.073504 0.085967 -0.270114 0.181281 -0.392670 0.149644 34O 2py -0.021108 -0.020202 0.012633 -0.013905 -0.018698 0.004161 34O 3pz 0.132610 -0.049726 0.115724 -0.013890 0.064871 -0.120537 34O 3px -0.073672 0.158122 -0.110127 0.040910 0.001983 -0.047503 34O 3py -0.200859 0.020796 -0.128609 0.060910 -0.087015 0.162725 34O 1dz2 0.021746 -0.004224 0.007848 -0.009634 0.012609 0.001545 34O 1dxz -0.044696 0.003896 0.020768 -0.008522 0.036413 0.012345 34O 1dyz 0.052808 -0.029138 0.018723 -0.012996 0.028923 0.005725 34O 1dx2y2 0.063770 -0.011936 -0.011137 0.008689 -0.022471 0.000658 34O 1dxy 0.080798 -0.010987 -0.014364 0.017050 -0.026156 -0.013819 34O 2dz2 -0.021728 -0.012050 0.033088 -0.013519 0.040221 -0.019897 34O 2dxz 0.014670 0.006141 -0.000711 -0.003182 0.015106 0.009959 34O 2dyz -0.022135 0.011890 -0.002306 0.006605 -0.023711 -0.005142 34O 2dx2y2 0.009489 0.022989 -0.049194 0.041455 -0.078030 0.019999 34O 2dxy -0.024691 -0.018320 0.029835 -0.008226 0.014823 -0.029015 34O 1f0 0.040784 -0.011375 -0.036827 0.031753 -0.083183 -0.008068 34O 1f+1 -0.061995 0.019802 -0.006741 0.004431 0.000422 0.012935 34O 1f-1 0.011317 0.007681 0.013684 -0.001002 0.033617 -0.007107 34O 1f+2 -0.096256 0.040892 -0.021568 -0.002963 0.005867 0.029494 34O 1f-2 -0.085868 0.012722 -0.082518 0.058169 -0.113905 0.066265 34O 1f+3 -0.034003 0.025674 0.064217 -0.054712 0.128944 -0.012195 34O 1f-3 -0.084388 0.028609 0.011095 -0.025628 0.056931 0.013412 35O 1s 0.000354 0.000846 0.001477 -0.004102 -0.001995 0.001866 35O 2s 0.002654 0.002968 0.005682 -0.013519 -0.006665 0.006809 35O 3s -0.053509 -0.034935 -0.089042 0.183158 0.090741 -0.096681 35O 4s 0.220974 0.115178 0.320171 -0.632916 -0.315414 0.347238 35O 5s -0.360165 0.316788 0.344998 -0.382902 -0.202577 0.342475 35O 1pz -0.013386 0.000362 0.014553 -0.036581 -0.009923 0.014672 35O 1px -0.005065 -0.006628 -0.029003 0.050525 0.024547 -0.014465 35O 1py -0.011072 -0.001076 -0.002899 0.001324 -0.009073 0.003295 35O 2pz 0.029647 0.017308 -0.013124 0.053868 0.004408 -0.023265 35O 2px 0.050210 0.066888 0.231836 -0.392583 -0.192543 0.186785 35O 2py 0.027772 0.033067 0.083471 -0.132150 -0.036546 0.059773 35O 3pz 0.173512 -0.043823 -0.112129 0.083092 0.053841 -0.160631 35O 3px 0.020119 0.128927 0.125455 -0.103116 -0.082092 0.015028 35O 3py 0.136152 0.041512 -0.028623 0.021989 -0.025863 -0.090568 35O 1dz2 -0.015074 0.013200 -0.003116 -0.000380 -0.002911 -0.006124 35O 1dxz -0.030047 -0.001923 -0.026444 0.048177 0.023012 0.009507 35O 1dyz -0.071540 0.023679 -0.001387 -0.012096 -0.002877 -0.003846 35O 1dx2y2 0.051067 -0.005064 0.022070 -0.040471 -0.011229 -0.003176 35O 1dxy -0.023406 0.001607 -0.002371 -0.001041 -0.006810 0.002162 35O 2dz2 -0.003924 -0.014970 -0.026591 0.057311 0.032878 -0.016560 35O 2dxz 0.016624 0.018735 0.018963 -0.009411 -0.003674 0.022589 35O 2dyz 0.025110 -0.001050 0.011377 0.019331 0.003117 0.015638 35O 2dx2y2 0.011162 0.006562 0.028341 -0.060782 -0.023623 0.016188 35O 2dxy 0.017784 0.019803 0.042387 -0.053202 -0.027130 0.036085 35O 1f0 0.018449 -0.019160 0.012676 -0.052162 -0.030042 -0.004185 35O 1f+1 -0.013176 0.024387 -0.043438 0.086638 0.036875 -0.027787 35O 1f-1 0.027784 -0.008310 -0.046579 0.078053 0.032740 -0.022939 35O 1f+2 -0.107450 0.026251 0.033464 -0.024474 -0.023457 0.052841 35O 1f-2 0.018091 0.015584 -0.062562 0.133426 0.050682 -0.045481 35O 1f+3 -0.058743 0.027927 -0.021542 0.073344 0.028024 0.007884 35O 1f-3 -0.012382 0.015820 0.001754 0.003975 -0.004094 0.015824 648 649 650 651 652 653 5.81683 5.81813 5.86921 5.92652 6.02119 6.02214 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000515 0.000480 -0.015795 0.000491 -0.000006 0.000194 0Cu 2s 0.000687 0.000664 -0.027125 0.000814 0.000004 0.000320 0Cu 3s 0.008242 0.007724 -0.263259 0.008135 -0.000075 0.003214 0Cu 4s -0.014239 -0.013440 0.497656 -0.015208 -0.000230 -0.005736 0Cu 5s 0.021498 0.021958 -1.709923 0.057171 0.000374 0.010982 0Cu 6s -0.049037 -0.030983 0.112066 -0.013667 -0.006146 0.001073 0Cu 1pz 0.000463 -0.000540 -0.000681 0.000788 0.000403 0.000604 0Cu 1px -0.000331 -0.000866 0.002032 0.000188 0.000192 0.000095 0Cu 1py -0.001145 -0.000471 -0.000786 -0.000021 0.000017 0.000023 0Cu 2pz -0.000389 -0.000889 0.002758 -0.003328 -0.002029 -0.002849 0Cu 2px 0.002514 0.003001 -0.008155 -0.000792 -0.000911 -0.000514 0Cu 2py 0.001704 0.000226 0.003402 0.000041 -0.000090 -0.000076 0Cu 3pz -0.013283 0.030569 -0.003377 0.007320 0.006525 0.008001 0Cu 3px -0.015510 -0.000701 0.008883 0.001847 0.002527 0.001854 0Cu 3py 0.024589 0.015537 -0.009301 0.000360 0.000500 -0.000013 0Cu 1dz2 -0.003944 0.005782 -0.008382 0.018449 -0.005708 -0.005383 0Cu 1dxz 0.003856 -0.011679 -0.009297 -0.005511 0.005554 0.004735 0Cu 1dyz 0.004122 -0.000116 -0.001985 0.045670 -0.004384 -0.003953 0Cu 1dx2y2 0.007257 0.000085 0.012004 0.003774 0.000365 0.000491 0Cu 1dxy -0.009950 -0.006579 0.009096 0.017550 -0.002541 -0.001462 0Cu 2dz2 0.009501 -0.013645 0.028773 -0.064055 0.014824 0.013626 0Cu 2dxz -0.009231 0.028766 0.034053 0.015901 -0.012626 -0.010913 0Cu 2dyz -0.011129 0.001274 0.006080 -0.159850 0.013297 0.011512 0Cu 2dx2y2 -0.018398 -0.000289 -0.046063 -0.015225 -0.000221 -0.000119 0Cu 2dxy 0.023890 0.016589 -0.029243 -0.061626 0.007240 0.004409 0Cu 3dz2 -0.009462 0.008765 -0.089722 0.233319 -0.030642 -0.025839 0Cu 3dxz 0.007136 -0.028132 -0.112370 -0.043784 0.020760 0.017951 0Cu 3dyz 0.013441 -0.004409 -0.016514 0.586155 -0.034701 -0.027087 0Cu 3dx2y2 0.020699 0.003538 0.159096 0.065673 -0.001399 -0.002937 0Cu 3dxy -0.017089 -0.016693 0.084822 0.227677 -0.016472 -0.010172 0Cu 4pz 0.199321 -0.419990 -0.051557 -0.018955 -0.057238 -0.050147 0Cu 4px 0.162369 -0.065371 0.181819 -0.011191 -0.016293 -0.014356 0Cu 4py -0.403218 -0.235618 0.067522 -0.005288 -0.008160 -0.001956 0Cu 4dz2 0.061012 -0.082110 -0.236277 -0.226025 -0.002516 -0.010117 0Cu 4dxz -0.028259 0.082700 -0.346296 0.055583 0.033953 0.020726 0Cu 4dyz 0.073383 -0.150866 -0.055210 -0.634648 0.026413 0.017906 0Cu 4dx2y2 -0.077691 -0.042973 0.571581 -0.098620 0.009197 0.023107 0Cu 4dxy 0.065147 -0.029560 0.229874 -0.248845 0.005394 0.012008 0Cu 1f0 -0.173657 -0.025989 -0.031586 0.054256 -0.002720 -0.000846 0Cu 1f+1 0.029148 -0.108309 0.024656 -0.062921 0.008592 0.008528 0Cu 1f-1 -0.091936 -0.316117 0.008818 0.076649 -0.010114 -0.008263 0Cu 1f+2 -0.206813 0.223991 0.042029 0.048567 -0.004878 -0.004073 0Cu 1f-2 -0.225987 -0.101179 0.009588 -0.159101 0.012589 0.013368 0Cu 1f+3 0.190847 -0.065366 0.052005 0.011147 -0.001300 -0.002875 0Cu 1f-3 -0.110837 -0.052870 0.023200 0.091470 -0.009595 -0.007613 1Cu 1s -0.000453 -0.000506 -0.015520 0.000468 0.000050 0.000197 1Cu 2s -0.000596 -0.000721 -0.026762 0.000793 0.000108 0.000312 1Cu 3s -0.007243 -0.008181 -0.258830 0.007781 0.000863 0.003240 1Cu 4s 0.012401 0.014340 0.489799 -0.014713 -0.002128 -0.005627 1Cu 5s -0.010875 -0.021060 -1.686017 0.057328 0.005539 0.009849 1Cu 6s 0.042258 0.025677 0.110790 -0.014032 -0.004616 -0.000296 1Cu 1pz 0.001429 -0.002266 0.000631 -0.000786 -0.000402 -0.000555 1Cu 1px 0.000349 -0.001201 -0.001937 -0.000092 -0.000171 -0.000122 1Cu 1py -0.002771 -0.001583 0.000801 0.000016 -0.000050 -0.000037 1Cu 2pz -0.004487 0.006364 -0.002529 0.003317 0.002040 0.002646 1Cu 2px -0.000365 0.004401 0.007711 0.000363 0.000819 0.000635 1Cu 2py 0.008548 0.004908 -0.003471 -0.000011 0.000242 0.000141 1Cu 3pz -0.002541 0.011765 0.002709 -0.007287 -0.006619 -0.007563 1Cu 3px -0.008050 -0.004310 -0.007672 -0.000678 -0.002272 -0.002142 1Cu 3py 0.006565 0.003535 0.009517 -0.000481 -0.000909 -0.000208 1Cu 1dz2 0.004473 -0.007167 -0.007617 0.017803 -0.005456 -0.005385 1Cu 1dxz -0.004937 0.013884 -0.008352 -0.005252 0.005594 0.004612 1Cu 1dyz -0.005130 -0.000080 -0.001742 0.043768 -0.004490 -0.004213 1Cu 1dx2y2 -0.008493 0.000329 0.010551 0.003923 0.000265 0.000457 1Cu 1dxy 0.012101 0.008316 0.008431 0.016846 -0.002600 -0.001552 1Cu 2dz2 -0.011010 0.017493 0.026889 -0.062639 0.014267 0.013737 1Cu 2dxz 0.012073 -0.034709 0.031691 0.015222 -0.012799 -0.010556 1Cu 2dyz 0.013621 -0.000485 0.005520 -0.155263 0.013623 0.012315 1Cu 2dx2y2 0.021700 -0.000812 -0.042423 -0.015623 0.000155 -0.000101 1Cu 2dxy -0.029670 -0.021124 -0.027612 -0.059943 0.007472 0.004662 1Cu 3dz2 0.013444 -0.018627 -0.085680 0.228632 -0.029558 -0.026173 1Cu 3dxz -0.013635 0.043009 -0.107057 -0.041854 0.021445 0.017017 1Cu 3dyz -0.019671 0.002301 -0.015292 0.570651 -0.034440 -0.028153 1Cu 3dx2y2 -0.029146 -0.001080 0.151156 0.065271 -0.002544 -0.002422 1Cu 3dxy 0.031199 0.027244 0.081382 0.221757 -0.016830 -0.010221 1Cu 4pz 0.132911 -0.300494 0.054171 0.018894 0.059900 0.051481 1Cu 4px 0.118771 -0.040284 -0.184122 0.006013 0.016117 0.015737 1Cu 4py -0.282799 -0.163542 -0.068565 0.005704 0.010371 0.004163 1Cu 4dz2 -0.047826 0.067739 -0.232616 -0.214543 0.000360 -0.011759 1Cu 4dxz 0.023887 -0.062291 -0.340426 0.051689 0.037107 0.019240 1Cu 4dyz -0.063818 0.139018 -0.053244 -0.597639 0.023770 0.012985 1Cu 4dx2y2 0.062211 0.038902 0.561956 -0.094952 0.005180 0.027540 1Cu 4dxy -0.046325 0.035566 0.226551 -0.235382 0.000985 0.011009 1Cu 1f0 -0.083688 -0.018806 0.025361 -0.044249 0.001909 0.000567 1Cu 1f+1 0.022366 -0.070851 -0.019782 0.050425 -0.007693 -0.008017 1Cu 1f-1 -0.047715 -0.166056 -0.007956 -0.061763 0.008720 0.007368 1Cu 1f+2 -0.106874 0.124885 -0.036090 -0.039010 0.004858 0.003856 1Cu 1f-2 -0.124780 -0.053498 -0.007312 0.128534 -0.010984 -0.011620 1Cu 1f+3 0.106005 -0.033929 -0.042561 -0.009523 0.001185 0.002375 1Cu 1f-3 -0.070060 -0.037635 -0.018997 -0.074201 0.008928 0.006877 2C 1s 0.000001 0.002680 -0.001625 0.001849 0.001045 -0.000990 2C 2s -0.000116 0.002494 -0.001404 0.002996 0.000187 -0.000292 2C 3s -0.005139 -0.070767 0.087707 -0.109899 0.042596 -0.035192 2C 4s 0.061377 0.704134 -0.768755 0.858017 -0.199815 0.106361 2C 5s -0.048690 -0.421121 0.108311 -0.146419 0.272561 -0.206747 2C 1pz -0.000927 -0.008949 0.011104 -0.015943 -0.003297 -0.001640 2C 1px -0.000751 -0.001796 0.000417 -0.001507 0.012486 0.008641 2C 1py 0.000873 -0.012659 0.012568 -0.016478 -0.003480 0.008042 2C 2pz 0.024283 0.356250 -0.441885 0.414231 -0.004901 0.015765 2C 2px 0.004837 0.058464 -0.047995 0.043074 -0.131587 -0.070666 2C 2py 0.016191 0.381691 -0.394216 0.406981 0.038921 -0.119075 2C 3pz -0.012507 -0.046326 -0.024214 0.020639 0.063978 -0.040237 2C 3px 0.006915 -0.006410 -0.028188 0.016071 0.011356 -0.024774 2C 3py -0.006139 -0.100848 0.046107 -0.023299 -0.013670 0.024498 2C 1dz2 -0.004327 -0.012952 0.004101 -0.007211 0.007886 -0.021054 2C 1dxz -0.002623 -0.002809 0.002716 -0.004902 0.028256 0.001405 2C 1dyz -0.001261 -0.018785 0.004194 -0.011586 -0.015752 0.012244 2C 1dx2y2 0.001219 0.013794 -0.007488 0.012156 0.003070 -0.007202 2C 1dxy 0.001471 0.001334 -0.002635 0.001854 0.012177 0.018862 2C 2dz2 0.006702 0.132185 -0.149015 0.153781 0.053165 -0.041230 2C 2dxz 0.012564 0.133831 -0.122055 0.135878 0.014937 -0.070156 2C 2dyz -0.005841 0.017716 -0.057327 0.044793 -0.034541 0.001119 2C 2dx2y2 -0.001559 -0.057919 0.069408 -0.080495 -0.039283 0.003435 2C 2dxy 0.002239 -0.018083 0.006494 -0.021951 -0.006031 0.035112 2C 1f0 -0.005227 -0.028475 0.018298 -0.011938 0.003962 -0.038024 2C 1f+1 -0.007729 -0.067048 0.049405 -0.047552 0.030470 0.005198 2C 1f-1 -0.002600 -0.024075 0.005520 -0.000466 -0.011681 0.014987 2C 1f+2 0.007415 0.071472 -0.048773 0.049933 0.035761 -0.019980 2C 1f-2 0.005278 0.002221 -0.004196 0.007016 -0.012547 0.026971 2C 1f+3 -0.001682 0.012501 -0.010137 0.009531 0.028439 -0.027668 2C 1f-3 -0.003107 -0.066812 0.049681 -0.050687 -0.045764 0.043217 3C 1s -0.002689 0.000018 -0.001631 -0.001751 0.000907 -0.001147 3C 2s -0.002528 -0.000056 -0.001339 -0.002968 0.000313 -0.000236 3C 3s 0.071979 -0.006146 0.086987 0.109231 0.029082 -0.044099 3C 4s -0.715399 0.071940 -0.787006 -0.843716 -0.073561 0.210352 3C 5s 0.468852 -0.052556 0.167314 0.175366 0.219979 -0.308715 3C 1pz 0.010300 0.000887 0.011605 0.014541 -0.008606 0.003739 3C 1px 0.008356 -0.000527 0.006613 0.007925 0.005956 0.008366 3C 1py -0.007975 0.001101 -0.010310 -0.014943 0.002791 0.001879 3C 2pz -0.336699 0.019781 -0.358613 -0.356769 0.125595 -0.041914 3C 2px -0.230868 0.013648 -0.228377 -0.211296 -0.039912 -0.075474 3C 2py 0.350034 -0.030639 0.437736 0.389833 -0.028786 -0.061114 3C 3pz 0.092707 -0.009101 0.044367 0.022597 -0.019291 0.015677 3C 3px 0.062901 0.006626 0.028847 0.017129 -0.000077 -0.012723 3C 3py -0.050345 0.013248 0.013200 0.016073 -0.049521 0.070868 3C 1dz2 0.005832 0.000561 0.005902 0.005931 -0.016054 0.007421 3C 1dxz 0.007003 -0.000855 0.005560 0.007065 0.005788 0.009312 3C 1dyz -0.017891 0.000461 -0.004188 -0.008662 0.019538 -0.011874 3C 1dx2y2 -0.016714 0.005415 -0.007520 -0.011165 -0.005443 0.025049 3C 1dxy -0.006007 0.001232 -0.003093 -0.005865 -0.007970 -0.008310 3C 2dz2 0.028865 -0.006147 0.025155 0.018225 -0.025407 -0.002825 3C 2dxz -0.051445 0.006305 -0.052207 -0.059625 0.037983 -0.007247 3C 2dyz -0.009746 0.006578 0.034904 0.019120 0.015603 -0.039576 3C 2dx2y2 0.178738 -0.010238 0.195343 0.197702 -0.071577 0.053224 3C 2dxy 0.063411 -0.006073 0.069963 0.065198 0.012249 0.024049 3C 1f0 0.020971 -0.000041 0.023859 0.024637 -0.009069 0.013924 3C 1f+1 0.058274 -0.001413 0.045058 0.042255 -0.049102 0.049877 3C 1f-1 -0.017174 0.003196 -0.011031 -0.013034 0.017516 -0.015412 3C 1f+2 -0.020758 0.000324 -0.004939 0.002312 0.033703 -0.026565 3C 1f-2 -0.055119 0.004142 -0.041118 -0.037811 0.018699 -0.023233 3C 1f+3 0.053711 -0.002750 0.041306 0.032103 0.005604 0.019049 3C 1f-3 -0.073513 0.012309 -0.049510 -0.042695 -0.006659 0.032178 4C 1s -0.002608 -0.024790 0.012882 -0.011911 -0.000041 0.001412 4C 2s -0.004814 -0.044586 0.023439 -0.018335 -0.000918 0.001594 4C 3s 0.021290 0.118878 0.035065 -0.189632 0.028386 0.056204 4C 4s 0.031275 0.787553 -0.838577 1.550979 -0.140826 -0.307839 4C 5s -0.036048 0.263949 0.152990 0.936688 -0.217375 0.027314 4C 1pz 0.003629 0.000314 0.040358 -0.059776 -0.026853 -0.029368 4C 1px 0.003899 -0.012448 0.011777 -0.020984 0.117686 0.100653 4C 1py -0.004306 -0.003616 0.026874 -0.044491 0.021491 0.028624 4C 2pz 0.056070 0.986997 -1.073106 1.244981 -0.148522 -0.335319 4C 2px 0.004600 0.328232 -0.181518 0.244167 0.502913 0.332750 4C 2py 0.095559 0.743506 -0.731459 0.870091 -0.108073 0.134842 4C 3pz -0.045968 -0.045709 -0.060261 0.572465 -0.025789 0.002830 4C 3px -0.051249 0.042184 0.014280 0.108712 -0.003568 0.052504 4C 3py -0.022775 0.018202 -0.059062 0.387173 0.117807 -0.120681 4C 1dz2 0.009188 0.125266 -0.107102 0.091574 -0.006614 -0.117777 4C 1dxz 0.002434 0.033475 -0.038368 0.021176 0.131436 0.072539 4C 1dyz 0.024704 0.204860 -0.159656 0.144948 -0.033420 0.022373 4C 1dx2y2 -0.007436 -0.033466 0.048392 -0.032240 0.049569 -0.025418 4C 1dxy 0.007411 0.052262 -0.029345 0.033324 0.070045 0.041451 4C 2dz2 -0.030266 -0.266697 0.233867 -0.242468 0.022706 -0.035820 4C 2dxz -0.007100 -0.133532 0.216685 -0.233628 0.085902 0.075836 4C 2dyz -0.008738 -0.186268 0.191027 -0.171039 -0.004589 0.035968 4C 2dx2y2 0.011835 0.322504 -0.322607 0.377004 0.010508 -0.083673 4C 2dxy 0.008236 0.150931 -0.091734 0.133527 0.023619 -0.006131 4C 1f0 -0.003567 -0.088087 0.066379 -0.078753 -0.006293 0.069063 4C 1f+1 -0.009826 -0.203999 0.160137 -0.180605 -0.112858 0.107224 4C 1f-1 -0.000024 0.017967 -0.037410 -0.002115 0.002783 -0.005840 4C 1f+2 0.004585 0.134665 -0.100086 0.129011 -0.031336 -0.087536 4C 1f-2 -0.017390 0.013682 -0.014580 0.005847 0.100812 -0.133003 4C 1f+3 0.023263 0.038297 -0.040680 0.035783 -0.211100 0.055434 4C 1f-3 -0.034216 -0.174186 0.142334 -0.153848 0.101534 -0.165522 5C 1s 0.025355 -0.002686 0.014034 0.011950 -0.000968 -0.000556 5C 2s 0.045702 -0.004774 0.025434 0.018480 -0.000723 -0.000067 5C 3s -0.126440 0.009468 0.039301 0.175961 -0.069275 -0.027821 5C 4s -0.787380 0.098056 -0.923065 -1.491665 0.351001 0.172826 5C 5s -0.267496 -0.018127 0.193010 -0.960534 0.005828 0.218044 5C 1pz 0.003520 -0.007274 0.028536 0.038672 -0.035365 -0.017471 5C 1px -0.009362 0.005519 0.005152 0.014057 0.077418 0.063899 5C 1py -0.004564 -0.002146 -0.042835 -0.061227 0.022240 0.022170 5C 2pz -0.638815 0.111376 -0.695159 -0.733324 -0.141312 0.141561 5C 2px -0.449225 0.020849 -0.448318 -0.544278 0.350629 0.299551 5C 2py 1.024406 -0.081111 1.100913 1.185726 -0.165840 0.050782 5C 3pz 0.003629 0.008549 0.000544 -0.322709 0.130364 -0.141151 5C 3px 0.036809 -0.074709 -0.002218 -0.228761 0.073282 -0.028379 5C 3py -0.058326 0.040021 -0.011003 0.548625 -0.022250 -0.000670 5C 1dz2 0.056487 -0.002765 0.032879 0.033502 -0.076153 0.039012 5C 1dxz -0.049813 0.007609 -0.054852 -0.036441 0.009345 0.050761 5C 1dyz 0.190597 -0.023418 0.149732 0.125868 0.047196 -0.014328 5C 1dx2y2 0.093462 -0.005214 0.092252 0.060147 0.004549 0.081624 5C 1dxy 0.110289 -0.013683 0.100621 0.082586 -0.085450 -0.048744 5C 2dz2 0.129047 -0.000230 0.123509 0.150667 -0.081455 0.020541 5C 2dxz 0.219115 -0.017623 0.255678 0.259359 -0.055531 0.010488 5C 2dyz -0.117034 0.003258 -0.102573 -0.069589 0.026071 -0.007993 5C 2dx2y2 -0.380526 0.042079 -0.371992 -0.388833 0.070543 0.073250 5C 2dxy -0.150739 0.022228 -0.215108 -0.191896 0.001077 0.005091 5C 1f0 0.110969 -0.021539 0.106286 0.076701 0.087384 -0.059891 5C 1f+1 0.140483 -0.034465 0.126166 0.129571 0.088766 -0.194663 5C 1f-1 0.016492 -0.013909 0.011840 0.007452 0.041942 -0.055597 5C 1f+2 0.025590 0.015539 0.030644 0.006623 -0.148754 0.115276 5C 1f-2 -0.125460 0.013340 -0.088985 -0.107604 0.003780 -0.017026 5C 1f+3 0.150970 -0.018347 0.118149 0.134617 -0.074327 -0.026133 5C 1f-3 -0.173570 -0.000867 -0.146086 -0.150806 0.115225 -0.150176 6C 1s -0.025299 0.002657 0.014034 0.012042 -0.001161 -0.000683 6C 2s -0.045546 0.004715 0.025439 0.018640 -0.001044 -0.000275 6C 3s 0.118517 -0.006613 0.039219 0.176001 -0.069414 -0.027780 6C 4s 0.824197 -0.111423 -0.922509 -1.496464 0.361283 0.179536 6C 5s 0.281330 0.002057 0.192039 -0.961043 0.003323 0.217418 6C 1pz 0.004077 -0.007454 -0.028514 -0.039023 0.035321 0.016532 6C 1px -0.010002 0.005681 -0.004700 -0.012661 -0.078618 -0.062499 6C 1py -0.005113 -0.001813 0.042787 0.061380 -0.022015 -0.021492 6C 2pz -0.688464 0.118414 0.698948 0.755466 0.142149 -0.146293 6C 2px -0.309844 0.004810 0.432748 0.484114 -0.359860 -0.292158 6C 2py 1.057913 -0.087280 -1.101604 -1.199701 0.167086 -0.050127 6C 3pz -0.012955 0.013844 -0.004285 0.326447 -0.132176 0.142734 6C 3px 0.029679 -0.070125 0.006340 0.215666 -0.069965 0.025947 6C 3py -0.030569 0.030996 0.015063 -0.550481 0.024189 0.001761 6C 1dz2 -0.056807 0.003228 0.033092 0.033359 -0.076254 0.037396 6C 1dxz 0.050302 -0.008260 -0.055243 -0.036288 0.006924 0.053535 6C 1dyz -0.190201 0.023494 0.149239 0.126960 0.047311 -0.015481 6C 1dx2y2 -0.092660 0.005052 0.091366 0.060426 0.006370 0.082511 6C 1dxy -0.110924 0.012461 0.101418 0.081936 -0.088144 -0.044479 6C 2dz2 -0.090554 -0.003744 0.120950 0.144826 -0.083887 0.021546 6C 2dxz -0.282057 0.027062 0.258941 0.268839 -0.055386 0.008970 6C 2dyz 0.057192 0.002825 -0.097952 -0.059846 0.026515 -0.010481 6C 2dx2y2 0.308970 -0.036725 -0.365752 -0.377191 0.073029 0.072183 6C 2dxy 0.269291 -0.030941 -0.224124 -0.213049 -0.001245 0.007490 6C 1f0 0.111535 -0.020558 -0.107881 -0.080432 -0.090946 0.065543 6C 1f+1 0.144125 -0.036063 -0.125137 -0.128013 -0.085413 0.192357 6C 1f-1 0.008964 -0.014212 -0.010167 -0.006355 -0.041031 0.054004 6C 1f+2 0.015308 0.016080 -0.026922 -0.001622 0.151157 -0.119985 6C 1f-2 -0.114682 0.013701 0.087162 0.108004 -0.004595 0.017784 6C 1f+3 0.145832 -0.015829 -0.115490 -0.131377 0.074068 0.028771 6C 1f-3 -0.185875 0.001150 0.148968 0.154400 -0.117046 0.151824 7C 1s 0.002470 0.024930 0.012806 -0.011854 -0.000384 0.001034 7C 2s 0.004556 0.044882 0.023312 -0.018246 -0.001464 0.000976 7C 3s -0.018647 -0.126676 0.034550 -0.187971 0.030766 0.057537 7C 4s -0.037811 -0.755425 -0.832124 1.539987 -0.138681 -0.298591 7C 5s 0.017505 -0.251849 0.154901 0.936299 -0.215016 0.019612 7C 1pz 0.003309 0.000110 -0.039952 0.060071 0.027142 0.028973 7C 1px 0.004047 -0.010777 -0.012689 0.019900 -0.120081 -0.101323 7C 1py -0.004477 -0.003194 -0.027020 0.044312 -0.022660 -0.029438 7C 2pz 0.059402 1.035289 1.076962 -1.265584 0.146786 0.327068 7C 2px -0.009705 0.182179 0.157148 -0.172300 -0.521225 -0.337237 7C 2py 0.091280 0.713495 0.722640 -0.852898 0.100387 -0.139647 7C 3pz -0.027558 -0.060761 0.059124 -0.576047 0.026542 -0.005250 7C 3px -0.046835 0.032147 -0.009007 -0.094585 0.007899 -0.058566 7C 3py -0.010053 0.005310 0.060422 -0.383272 -0.115899 0.115983 7C 1dz2 -0.009177 -0.126038 -0.107235 0.092266 -0.009325 -0.117198 7C 1dxz -0.001764 -0.034991 -0.038273 0.020111 0.133715 0.070745 7C 1dyz -0.023150 -0.205862 -0.159124 0.144485 -0.032055 0.021704 7C 1dx2y2 0.007758 0.034223 0.048211 -0.032593 0.053483 -0.024220 7C 1dxy -0.007778 -0.053255 -0.028591 0.032453 0.069981 0.045034 7C 2dz2 0.025391 0.198086 0.227254 -0.227827 0.018585 -0.037056 7C 2dxz 0.015635 0.249573 0.225387 -0.255599 0.088784 0.072852 7C 2dyz 0.006335 0.188815 0.190649 -0.171848 -0.005611 0.035650 7C 2dx2y2 -0.013939 -0.312835 -0.319334 0.372942 0.012744 -0.079517 7C 2dxy 0.001263 -0.061159 -0.085421 0.117164 0.029104 -0.005495 7C 1f0 -0.005869 -0.095480 -0.069172 0.081730 0.008345 -0.069970 7C 1f+1 -0.007137 -0.196172 -0.156489 0.177158 0.113035 -0.101967 7C 1f-1 0.000246 0.012174 0.036508 0.002312 -0.003595 0.007461 7C 1f+2 0.005447 0.135313 0.102504 -0.132567 0.031310 0.086185 7C 1f-2 -0.016740 0.029476 0.018975 -0.009824 -0.099244 0.130621 7C 1f+3 0.021586 0.043708 0.044952 -0.041740 0.217725 -0.057436 7C 1f-3 -0.034078 -0.176502 -0.139681 0.149701 -0.097895 0.163666 8C 1s 0.002662 -0.000008 -0.001627 -0.001756 0.000935 -0.001148 8C 2s 0.002490 0.000065 -0.001332 -0.002975 0.000344 -0.000217 8C 3s -0.071835 0.005923 0.086687 0.109182 0.029721 -0.044377 8C 4s 0.715020 -0.071477 -0.785006 -0.844152 -0.076449 0.210548 8C 5s -0.440251 0.047616 0.170848 0.176368 0.223599 -0.310103 8C 1pz 0.011864 0.000940 -0.011719 -0.014555 0.008662 -0.003766 8C 1px 0.003826 -0.000271 -0.006200 -0.007986 -0.005903 -0.008390 8C 1py -0.009027 0.001139 0.010288 0.014943 -0.002907 -0.001891 8C 2pz -0.353996 0.020086 0.360033 0.358801 -0.126129 0.043245 8C 2px -0.171047 0.009988 0.221998 0.207191 0.040727 0.076207 8C 2py 0.358000 -0.031331 -0.436993 -0.390492 0.029062 0.060210 8C 3pz 0.094760 -0.008164 -0.045355 -0.024327 0.019523 -0.017308 8C 3px 0.038709 0.006788 -0.027889 -0.012798 -0.002195 0.014238 8C 3py -0.048695 0.013325 -0.012306 -0.014874 0.049656 -0.070956 8C 1dz2 -0.003131 -0.000888 0.005458 0.005267 -0.016065 0.007546 8C 1dxz -0.010946 0.001123 0.006142 0.007952 0.005746 0.009365 8C 1dyz 0.014307 0.000007 -0.003799 -0.008006 0.019794 -0.012026 8C 1dx2y2 0.012075 -0.004914 -0.006884 -0.010266 -0.005456 0.025285 8C 1dxy 0.014696 -0.002074 -0.004041 -0.007475 -0.007994 -0.007953 8C 2dz2 -0.021005 0.005174 0.024539 0.017428 -0.024690 -0.002984 8C 2dxz 0.039781 -0.004561 -0.050613 -0.057975 0.037924 -0.005529 8C 2dyz 0.000224 -0.005978 0.034975 0.018558 0.017067 -0.039635 8C 2dx2y2 -0.192931 0.011392 0.195836 0.198412 -0.072449 0.053249 8C 2dxy -0.038807 0.004535 0.069287 0.066487 0.009953 0.026868 8C 1f0 0.021835 0.000305 -0.024235 -0.025044 0.009062 -0.013575 8C 1f+1 0.054890 -0.001350 -0.044375 -0.041803 0.050010 -0.050834 8C 1f-1 -0.011363 0.002409 0.010453 0.012697 -0.017025 0.014765 8C 1f+2 -0.010303 -0.000930 0.003812 -0.003206 -0.034007 0.026773 8C 1f-2 -0.063966 0.005094 0.041915 0.038500 -0.019784 0.024405 8C 1f+3 0.065076 -0.003486 -0.043067 -0.033949 -0.006306 -0.017618 8C 1f-3 -0.060322 0.011021 0.047759 0.041513 0.006233 -0.032241 9C 1s -0.000006 -0.002733 -0.001613 0.001839 0.001081 -0.000905 9C 2s 0.000098 -0.002572 -0.001391 0.002990 0.000268 -0.000197 9C 3s 0.005045 0.072517 0.087653 -0.110560 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0.032157 0.159074 0.130732 0.090892 -0.118290 34O 1f+1 0.070898 -0.017534 -0.032071 -0.011964 0.008581 0.101474 34O 1f-1 0.062484 -0.005009 -0.055626 -0.054288 0.033164 -0.067244 34O 1f+2 0.138941 -0.022161 -0.102428 -0.056981 -0.096541 0.115722 34O 1f-2 -0.123641 0.024892 0.105655 0.163206 0.084937 -0.102958 34O 1f+3 0.294291 -0.019429 -0.223786 -0.202534 0.165350 -0.091054 34O 1f-3 0.173282 -0.012450 -0.168528 -0.142076 0.003093 -0.089762 35O 1s -0.000015 -0.000507 0.000108 0.001478 -0.001970 -0.001568 35O 2s 0.000017 -0.000802 0.001060 0.002941 -0.008095 -0.006352 35O 3s -0.007047 -0.070805 -0.070793 0.049176 0.119409 0.088360 35O 4s 0.036355 0.408899 0.341207 -0.323331 -0.306035 -0.199167 35O 5s 0.037152 0.645432 0.924220 -1.169471 -0.095247 -0.041804 35O 1pz 0.005996 0.031920 0.045285 -0.033627 -0.001801 0.022918 35O 1px -0.003531 -0.026294 -0.026841 0.003059 0.030908 0.041854 35O 1py -0.001700 0.011147 0.019832 -0.021345 0.051169 -0.000241 35O 2pz -0.007387 -0.006641 -0.055975 0.020152 -0.006843 -0.112508 35O 2px 0.039781 0.401730 0.361503 -0.346667 -0.167997 -0.188234 35O 2py 0.016834 0.145989 0.095943 -0.116185 -0.253544 -0.000786 35O 3pz -0.013302 -0.151126 -0.199939 0.279135 0.016263 0.023476 35O 3px -0.029550 0.162476 0.062977 -0.467481 -0.010730 0.020142 35O 3py -0.042105 -0.032370 -0.088631 -0.003372 0.022318 -0.000099 35O 1dz2 -0.004155 -0.013326 0.001616 -0.013806 0.083164 -0.066085 35O 1dxz 0.001201 -0.122621 -0.103312 0.106947 0.084523 -0.071677 35O 1dyz 0.004878 -0.009508 -0.008860 -0.033686 -0.035788 0.008968 35O 1dx2y2 0.026383 0.089775 0.065690 -0.070825 0.097163 -0.113271 35O 1dxy -0.021084 -0.005771 -0.019848 0.005687 -0.100531 0.004434 35O 2dz2 -0.000003 -0.086712 -0.059226 0.072159 0.028663 0.033126 35O 2dxz 0.007285 0.018709 0.023702 -0.041831 -0.020538 -0.051002 35O 2dyz -0.004761 -0.019667 -0.002393 -0.002502 -0.007517 -0.027615 35O 2dx2y2 0.015192 0.086779 0.061148 -0.069496 0.003322 -0.041417 35O 2dxy 0.004502 0.082118 0.065147 -0.089216 -0.100962 -0.009774 35O 1f0 0.011090 0.165071 0.143994 -0.125620 0.006503 0.044839 35O 1f+1 -0.012028 -0.205873 -0.136600 0.147952 0.124850 -0.041661 35O 1f-1 -0.003250 -0.081416 -0.072911 0.087175 0.099714 -0.044207 35O 1f+2 0.002808 -0.070937 -0.057336 -0.002507 0.104971 -0.117372 35O 1f-2 -0.027447 -0.234661 -0.202839 0.236449 -0.049575 -0.052181 35O 1f+3 -0.040059 -0.219154 -0.175596 0.149488 -0.175082 0.139071 35O 1f-3 -0.010724 -0.072418 -0.022263 -0.009398 0.106639 0.108459 654 655 656 657 658 659 6.02706 6.03735 6.03970 6.05589 6.06425 6.06976 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000188 -0.000622 0.000258 -0.000611 -0.000072 -0.000450 0Cu 2s 0.000354 -0.000899 0.000344 -0.001067 -0.000127 -0.000797 0Cu 3s 0.003188 -0.010088 0.004140 -0.010208 -0.001198 -0.007542 0Cu 4s -0.006440 0.017611 -0.006841 0.019804 0.002362 0.014779 0Cu 5s 0.017022 -0.023657 0.002433 -0.077088 -0.021882 -0.016238 0Cu 6s -0.006656 0.001846 -0.001787 0.032929 0.007855 0.019007 0Cu 1pz -0.000743 -0.000697 0.004049 0.000223 0.000257 -0.000731 0Cu 1px -0.000343 0.000883 0.001791 0.000196 0.000183 -0.000737 0Cu 1py 0.000246 -0.004243 -0.000219 -0.000551 0.000052 -0.000307 0Cu 2pz 0.003504 0.003106 -0.018719 -0.000860 -0.001708 0.003376 0Cu 2px 0.001605 -0.003987 -0.008149 -0.000990 -0.001025 0.003208 0Cu 2py -0.001112 0.019609 0.000971 0.003123 -0.000144 0.001365 0Cu 3pz -0.010042 -0.007800 0.052729 0.001918 0.006921 -0.010110 0Cu 3px -0.004635 0.010874 0.022011 0.003137 0.003497 -0.007770 0Cu 3py 0.002859 -0.054894 -0.002180 -0.011079 0.000369 -0.003337 0Cu 1dz2 -0.002099 0.000319 0.002301 0.003083 -0.005476 0.006551 0Cu 1dxz -0.000096 0.001849 -0.004332 -0.005424 0.019250 -0.000432 0Cu 1dyz -0.011162 -0.002377 -0.003208 0.006672 0.009153 0.030790 0Cu 1dx2y2 -0.001900 -0.002262 -0.000886 0.008857 0.011039 0.003880 0Cu 1dxy -0.004733 0.002465 -0.000506 -0.022162 0.000484 0.011711 0Cu 2dz2 0.004760 -0.000923 -0.003688 -0.007284 0.010831 -0.015988 0Cu 2dxz 0.001750 -0.004165 0.008581 0.012987 -0.047023 0.002202 0Cu 2dyz 0.029091 0.005388 0.008173 -0.016318 -0.025193 -0.078658 0Cu 2dx2y2 0.005853 0.004832 0.001103 -0.021926 -0.027716 -0.009300 0Cu 2dxy 0.012248 -0.002698 0.001508 0.052969 -0.003013 -0.029622 0Cu 3dz2 -0.002900 0.003625 -0.007983 0.009229 -0.009752 0.007755 0Cu 3dxz -0.009559 0.005603 -0.000343 -0.019234 0.079015 -0.005556 0Cu 3dyz -0.046713 -0.004477 -0.015576 0.030728 0.064539 0.088631 0Cu 3dx2y2 -0.014190 -0.005399 0.005891 0.040932 0.047846 0.008621 0Cu 3dxy -0.019454 -0.016596 -0.004090 -0.088502 0.019349 0.032044 0Cu 4pz -0.017467 0.022550 -0.248483 -0.038907 -0.030272 0.048930 0Cu 4px -0.001372 -0.046234 -0.092731 -0.025206 -0.002582 0.022235 0Cu 4py -0.006294 0.224644 0.000099 0.065985 -0.037092 0.007162 0Cu 4dz2 0.010531 -0.007455 0.063228 0.009267 -0.141280 0.169541 0Cu 4dxz 0.005747 0.033196 -0.101047 -0.059867 0.157068 -0.038188 0Cu 4dyz -0.011033 -0.050168 -0.096645 0.035453 -0.105359 0.488414 0Cu 4dx2y2 -0.006388 -0.027258 -0.052466 0.079907 0.055562 0.145251 0Cu 4dxy -0.014669 0.117727 -0.023437 -0.143680 -0.063974 0.222981 0Cu 1f0 0.006623 -0.009026 -0.020718 -0.001576 0.007682 -0.006045 0Cu 1f+1 0.012367 0.001796 -0.026514 -0.001429 0.001779 0.006860 0Cu 1f-1 -0.011639 -0.011988 0.000844 -0.001146 0.006393 -0.003528 0Cu 1f+2 -0.001609 -0.008374 0.003833 0.006860 0.001091 -0.007657 0Cu 1f-2 0.009976 0.002054 0.011409 -0.000030 -0.017546 0.010464 0Cu 1f+3 -0.003320 -0.011194 -0.003769 0.005393 0.007356 0.002852 0Cu 1f-3 -0.007496 0.029222 -0.004920 -0.006760 0.005673 -0.006060 1Cu 1s -0.000215 0.000625 -0.000265 -0.000551 -0.000202 0.000504 1Cu 2s -0.000399 0.000912 -0.000355 -0.000969 -0.000346 0.000897 1Cu 3s -0.003625 0.010156 -0.004253 -0.009215 -0.003357 0.008452 1Cu 4s 0.007287 -0.017808 0.007032 0.017922 0.006457 -0.016638 1Cu 5s -0.021362 0.025828 -0.001136 -0.074008 -0.027399 0.029247 1Cu 6s 0.007783 -0.003065 -0.000317 0.032520 0.009962 -0.024947 1Cu 1pz -0.000848 -0.000710 0.004188 -0.000161 -0.000126 -0.000692 1Cu 1px -0.000380 0.000905 0.001787 -0.000224 -0.000026 -0.000701 1Cu 1py 0.000239 -0.004393 -0.000209 0.000420 0.000081 -0.000382 1Cu 2pz 0.003961 0.003183 -0.019325 0.000569 0.001108 0.003289 1Cu 2px 0.001769 -0.004073 -0.008141 0.001091 0.000344 0.003096 1Cu 2py -0.001096 0.020262 0.000946 -0.002544 -0.000452 0.001688 1Cu 3pz -0.011190 -0.008126 0.054212 -0.001096 -0.005233 -0.010275 1Cu 3px -0.005076 0.011034 0.022050 -0.003253 -0.001896 -0.007737 1Cu 3py 0.002934 -0.056507 -0.002270 0.009598 0.001224 -0.004106 1Cu 1dz2 0.001562 -0.000396 -0.002124 0.002949 -0.004932 -0.012311 1Cu 1dxz 0.000599 -0.001499 0.004129 -0.005259 0.019190 0.000419 1Cu 1dyz 0.010408 0.002270 0.002721 0.006203 0.010670 -0.025944 1Cu 1dx2y2 0.002188 0.002198 0.000631 0.008650 0.011290 -0.006737 1Cu 1dxy 0.004140 -0.001917 0.000670 -0.022379 0.001221 -0.011234 1Cu 2dz2 -0.003492 0.001083 0.003251 -0.007021 0.009496 0.031055 1Cu 2dxz -0.002971 0.003319 -0.008092 0.012650 -0.046930 -0.001660 1Cu 2dyz -0.027204 -0.005131 -0.006896 -0.015171 -0.029223 0.066449 1Cu 2dx2y2 -0.006540 -0.004682 -0.000500 -0.021425 -0.028455 0.017039 1Cu 2dxy -0.010842 0.001361 -0.001869 0.053677 -0.004846 0.028587 1Cu 3dz2 0.000207 -0.003950 0.008574 0.009476 -0.009201 -0.029971 1Cu 3dxz 0.011704 -0.004208 -0.000449 -0.018992 0.079067 0.004814 1Cu 3dyz 0.042072 0.003920 0.012770 0.029766 0.068029 -0.063680 1Cu 3dx2y2 0.015130 0.005058 -0.006971 0.040179 0.048861 -0.019816 1Cu 3dxy 0.016698 0.018883 0.004633 -0.089831 0.020692 -0.028027 1Cu 4pz -0.011609 0.024034 -0.251668 0.035254 0.025512 0.049017 1Cu 4px 0.000466 -0.046284 -0.092430 0.024880 -0.000904 0.024197 1Cu 4py -0.007866 0.230001 0.001881 -0.063222 0.031013 0.011337 1Cu 4dz2 -0.010348 0.006636 -0.062490 0.009421 -0.134878 -0.200972 1Cu 4dxz -0.005888 -0.031183 0.101731 -0.054799 0.150345 0.057266 1Cu 4dyz 0.016968 0.046667 0.099144 0.033953 -0.073078 -0.493383 1Cu 4dx2y2 0.010156 0.025828 0.049017 0.074657 0.076358 -0.157399 1Cu 4dxy 0.016291 -0.117794 0.026879 -0.151505 -0.041829 -0.232208 1Cu 1f0 0.006808 -0.008911 -0.019930 0.001146 -0.006854 -0.006032 1Cu 1f+1 0.010858 0.001900 -0.026316 0.000932 -0.003139 0.006472 1Cu 1f-1 -0.009559 -0.010850 0.001525 0.001554 -0.005481 -0.004912 1Cu 1f+2 -0.001614 -0.008903 0.003910 -0.006452 0.000280 -0.007085 1Cu 1f-2 0.006956 0.002574 0.010674 0.000949 0.015053 0.012967 1Cu 1f+3 -0.002752 -0.010893 -0.003942 -0.005576 -0.007402 0.003334 1Cu 1f-3 -0.005852 0.028588 -0.004178 0.007033 -0.004894 -0.006674 2C 1s 0.000817 -0.001194 -0.001393 -0.000274 -0.000079 0.000169 2C 2s 0.000478 -0.000790 0.000545 -0.000142 0.000219 0.000018 2C 3s 0.030016 -0.003552 -0.121655 -0.010156 -0.015110 0.009406 2C 4s -0.156983 -0.048189 0.538128 0.033519 0.100925 -0.051482 2C 5s 0.355894 0.087425 -0.883578 -0.021508 -0.005850 0.123606 2C 1pz -0.002026 0.007028 -0.006430 0.007040 -0.010459 0.007615 2C 1px 0.003135 -0.001338 -0.004910 -0.025576 0.026380 -0.022742 2C 1py -0.004161 0.012900 0.004000 -0.003933 0.007227 -0.006674 2C 2pz -0.041990 -0.126861 0.126511 -0.091205 0.143847 -0.086467 2C 2px -0.037442 0.011790 0.069509 0.273957 -0.273613 0.195508 2C 2py 0.015466 -0.188769 -0.005907 0.033411 -0.042828 0.045114 2C 3pz 0.075984 0.033945 -0.131704 0.006305 -0.001808 0.036648 2C 3px 0.017462 -0.001522 -0.019541 -0.025021 0.004816 -0.017026 2C 3py 0.031544 0.063396 -0.103785 -0.010494 0.013052 0.004175 2C 1dz2 0.005077 -0.028723 -0.017004 0.013173 -0.022404 0.018098 2C 1dxz 0.008479 -0.022169 -0.016173 -0.028314 0.027011 -0.023302 2C 1dyz -0.010374 0.016031 0.023402 0.008069 -0.002389 0.002237 2C 1dx2y2 0.006113 -0.008842 -0.011730 0.005112 -0.009118 0.008727 2C 1dxy 0.001593 0.002795 0.001626 -0.032994 0.039128 -0.034205 2C 2dz2 0.017131 -0.086217 -0.017426 -0.042748 0.050583 -0.018734 2C 2dxz 0.018088 -0.064009 -0.034683 0.037672 -0.047134 0.027938 2C 2dyz -0.025927 -0.028670 0.054419 0.032296 -0.027667 0.013379 2C 2dx2y2 -0.015554 0.042214 0.035643 0.062190 -0.056755 0.027550 2C 2dxy -0.016477 0.012693 0.030283 -0.034604 0.042914 -0.023339 2C 1f0 0.005300 -0.029681 -0.020789 0.040478 -0.050388 0.050434 2C 1f+1 0.008230 -0.016316 -0.021206 -0.037066 0.036656 -0.038121 2C 1f-1 -0.009217 0.008678 0.034471 -0.005853 0.012542 -0.018688 2C 1f+2 0.019364 -0.033915 -0.034916 -0.027636 0.024018 -0.024327 2C 1f-2 -0.010950 0.022433 0.033765 -0.004712 0.015562 -0.002843 2C 1f+3 0.014952 -0.042213 -0.038248 0.003338 -0.012703 0.022988 2C 1f-3 -0.026707 0.062820 0.052839 0.013170 0.000292 -0.000268 3C 1s -0.000240 -0.001585 0.001169 -0.000362 -0.000055 -0.000722 3C 2s 0.000156 0.000338 0.000935 -0.000340 -0.000361 -0.000441 3C 3s -0.010810 -0.124813 -0.001509 -0.005126 0.012218 -0.020896 3C 4s 0.010290 0.568806 0.053190 0.007558 -0.085749 0.071798 3C 5s 0.053595 -0.979414 -0.069785 -0.069329 -0.011000 -0.122675 3C 1pz 0.003087 0.006201 -0.013265 -0.009026 -0.008305 -0.002666 3C 1px -0.000872 -0.001542 -0.001625 0.031690 0.019924 0.025230 3C 1py -0.000296 0.006294 0.006928 0.006663 0.001965 0.006153 3C 2pz -0.059998 -0.019324 0.175568 0.075841 0.065215 -0.000426 3C 2px -0.015254 0.045658 0.031380 -0.335914 -0.239777 -0.231401 3C 2py 0.037916 -0.157015 -0.103204 -0.042638 0.005406 -0.036303 3C 3pz 0.026125 -0.099091 -0.054979 -0.008399 -0.032331 -0.004159 3C 3px 0.013172 -0.069217 -0.013382 -0.016638 0.025151 -0.009400 3C 3py -0.024123 0.152730 0.022298 0.014869 0.007977 0.011318 3C 1dz2 0.006795 0.020656 -0.023265 -0.024260 -0.019499 -0.011475 3C 1dxz -0.000475 0.007007 -0.000357 0.032536 0.019483 0.025556 3C 1dyz -0.006929 -0.027065 0.019335 0.017584 0.013860 0.005369 3C 1dx2y2 0.009854 0.015408 -0.022782 0.029128 0.010584 0.028304 3C 1dxy 0.002847 -0.002403 -0.004911 -0.031967 -0.016814 -0.021962 3C 2dz2 0.008098 -0.011948 -0.026286 -0.055799 -0.031400 -0.032716 3C 2dxz -0.012930 -0.025931 0.048440 0.039024 0.028648 -0.006281 3C 2dyz 0.007051 -0.070267 -0.009668 -0.031494 -0.011081 -0.026995 3C 2dx2y2 0.034441 0.044770 -0.089569 0.018877 0.014841 0.030542 3C 2dxy 0.007023 -0.019590 -0.022837 0.101189 0.058947 0.061474 3C 1f0 0.005155 0.002148 -0.020854 0.015196 0.015687 0.021671 3C 1f+1 0.023646 0.067252 -0.066316 -0.009066 -0.022035 0.007503 3C 1f-1 -0.006774 -0.017169 0.019261 0.000624 -0.004975 -0.012500 3C 1f+2 -0.013813 -0.056715 0.033908 0.018084 0.012328 -0.008709 3C 1f-2 -0.007780 -0.031277 0.022624 -0.003161 0.008519 0.000586 3C 1f+3 -0.000700 0.012968 0.001198 0.061481 0.043961 0.053537 3C 1f-3 0.010614 0.027140 -0.019736 0.035669 0.015838 0.029771 4C 1s -0.001777 0.004907 -0.004355 0.000003 -0.000481 0.000540 4C 2s -0.003099 0.008315 -0.007372 0.000108 -0.000436 0.001179 4C 3s 0.021271 -0.118784 0.200679 0.021397 -0.033464 -0.015902 4C 4s -0.032227 0.423561 -0.795475 -0.104724 0.193909 0.038262 4C 5s -0.255780 -0.055362 0.412626 0.018247 0.216967 -0.058952 4C 1pz 0.002298 -0.002064 0.004081 0.084391 -0.101923 0.078196 4C 1px 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0.000722 0.000225 -0.001700 4C 2dx2y2 -0.002537 -0.042483 -0.125692 -0.031217 0.081559 -0.032085 4C 2dxy 0.001142 0.010504 -0.071199 -0.096747 0.125376 -0.187114 4C 1f0 -0.018148 0.044121 0.037813 -0.040471 0.050386 -0.014531 4C 1f+1 -0.060111 0.161507 0.142664 0.042151 -0.008878 -0.039328 4C 1f-1 -0.000489 -0.015602 0.009604 0.010717 -0.013379 -0.007375 4C 1f+2 0.012881 -0.038726 -0.037260 0.105175 -0.130590 0.117028 4C 1f-2 0.053262 -0.180243 -0.144851 0.025481 -0.078604 0.084461 4C 1f+3 -0.086276 0.188886 0.173079 0.197366 -0.189263 0.225083 4C 1f-3 0.064486 -0.197014 -0.159731 0.118681 -0.211176 0.203768 5C 1s -0.000582 -0.004038 -0.004728 -0.000119 0.000425 0.000378 5C 2s -0.001083 -0.006896 -0.007854 -0.000236 -0.000052 0.000426 5C 3s 0.017979 0.184694 0.122927 0.020403 0.049222 0.024845 5C 4s -0.043822 -0.720112 -0.455112 -0.080227 -0.247690 -0.110544 5C 5s -0.091818 0.488098 0.032396 0.002953 -0.201149 0.010708 5C 1pz 0.015114 0.016633 -0.018858 -0.104289 -0.066428 -0.069377 5C 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0.054017 0.119783 5C 2dx2y2 -0.003709 -0.012838 -0.030787 0.084978 0.002463 0.125669 5C 2dxy -0.040884 0.036265 -0.025168 -0.225133 -0.123817 -0.276422 5C 1f0 -0.035161 -0.120059 0.113278 0.180039 0.158044 0.150965 5C 1f+1 -0.070770 -0.180772 0.175334 -0.153228 -0.064779 -0.215455 5C 1f-1 -0.022203 -0.071427 0.069109 -0.018994 -0.008706 -0.049115 5C 1f+2 0.071741 0.178920 -0.203149 -0.161284 -0.146310 -0.084892 5C 1f-2 -0.008651 -0.019309 0.003248 -0.093454 -0.054743 -0.077990 5C 1f+3 0.006595 0.041729 -0.037776 -0.129703 -0.050031 -0.052905 5C 1f-3 -0.063456 -0.176420 0.169783 -0.079324 -0.018490 -0.095923 6C 1s 0.000469 0.003978 0.004858 -0.000709 -0.000150 0.000289 6C 2s 0.000948 0.006785 0.008082 -0.001183 -0.000999 0.000527 6C 3s -0.021398 -0.184224 -0.125023 0.015621 0.054174 -0.012502 6C 4s 0.066521 0.720239 0.458597 -0.025476 -0.241564 0.033813 6C 5s 0.107211 -0.494893 -0.027408 -0.005488 -0.187911 -0.007714 6C 1pz 0.018747 0.016042 -0.020645 0.102183 0.068175 -0.064197 6C 1px -0.030425 -0.022337 0.044700 -0.331001 -0.229426 0.204924 6C 1py -0.014853 0.000517 0.003208 -0.061101 -0.034817 0.039102 6C 2pz 0.018271 0.302163 -0.219255 0.539750 0.466118 -0.451518 6C 2px -0.013393 -0.059396 0.257951 -1.623470 -1.081481 1.424944 6C 2py 0.136087 -0.004993 -0.189095 -0.359373 -0.320183 0.293081 6C 3pz 0.012610 -0.230337 -0.003590 0.066475 0.108145 -0.062744 6C 3px 0.043636 -0.139961 -0.048620 -0.074960 -0.050459 0.180822 6C 3py -0.102883 0.290327 0.150541 -0.080389 -0.174747 0.044492 6C 1dz2 -0.027181 -0.066730 0.091298 -0.091246 -0.053661 0.037081 6C 1dxz -0.005670 -0.023405 0.028640 0.112496 0.035752 -0.037901 6C 1dyz 0.018595 0.056037 -0.047195 0.147247 0.117100 -0.102804 6C 1dx2y2 -0.013862 -0.051977 0.011717 0.206455 0.134297 -0.139547 6C 1dxy -0.028778 -0.045811 0.064289 -0.332558 -0.258324 0.258849 6C 2dz2 -0.025124 -0.124534 0.041092 -0.036661 -0.012776 0.057376 6C 2dxz -0.044925 -0.053928 0.015122 0.074719 0.091720 -0.105875 6C 2dyz 0.018261 -0.038545 -0.103806 0.089643 0.059306 -0.112912 6C 2dx2y2 0.012512 0.012279 0.028633 0.093816 0.015071 -0.144496 6C 2dxy 0.038870 -0.035040 0.032812 -0.221167 -0.137543 0.254512 6C 1f0 -0.040071 -0.124212 0.121369 -0.176414 -0.161414 0.159293 6C 1f+1 -0.063158 -0.177219 0.164615 0.157956 0.085618 -0.155783 6C 1f-1 -0.020706 -0.069251 0.065356 0.020330 0.014308 -0.028126 6C 1f+2 0.076457 0.181029 -0.207141 0.156816 0.143476 -0.117999 6C 1f-2 -0.007703 -0.021584 0.002774 0.090322 0.057618 -0.062993 6C 1f+3 0.011256 0.037447 -0.036423 0.132148 0.053223 -0.055452 6C 1f-3 -0.062022 -0.178773 0.167814 0.078500 0.027372 -0.040042 7C 1s 0.001896 -0.004863 0.004425 0.000603 -0.000950 -0.001552 7C 2s 0.003209 -0.008225 0.007467 0.001065 -0.001145 -0.002701 7C 3s -0.015934 0.117285 -0.200236 0.019495 -0.040466 -0.001985 7C 4s 0.002059 -0.417864 0.790387 -0.122508 0.248645 0.080299 7C 5s 0.243623 0.064937 -0.416499 0.003846 0.207176 0.056196 7C 1pz 0.002997 0.000812 0.004649 -0.081623 0.094626 0.092162 7C 1px 0.031434 -0.014718 -0.019418 0.250464 -0.269442 -0.279117 7C 1py 0.009164 0.005746 0.006426 0.050050 -0.052867 -0.055507 7C 2pz -0.014346 -0.244794 0.000316 -0.321355 0.348370 0.481503 7C 2px 0.039796 -0.190646 -0.164379 1.197844 -1.429646 -1.871539 7C 2py -0.106159 0.101382 0.204970 0.266513 -0.423444 -0.415559 7C 3pz 0.148938 0.187838 -0.249571 -0.040865 -0.110035 0.053685 7C 3px -0.007767 0.056735 -0.013926 0.098770 -0.121032 -0.138934 7C 3py 0.131416 0.031380 -0.202841 0.011925 -0.093231 -0.025056 7C 1dz2 -0.016733 0.072173 0.065358 0.154145 -0.188908 -0.196807 7C 1dxz -0.025426 0.038020 0.059467 -0.263336 0.280757 0.340521 7C 1dyz 0.013766 -0.031817 -0.040039 -0.021298 0.035232 0.044906 7C 1dx2y2 -0.032305 0.062339 0.029856 -0.047538 0.033461 0.087229 7C 1dxy -0.013865 0.031997 0.016782 -0.135486 0.158479 0.128849 7C 2dz2 -0.043163 0.033620 0.036630 0.081153 -0.146380 -0.220629 7C 2dxz -0.016141 0.041295 -0.009164 -0.091030 0.136277 0.291296 7C 2dyz -0.007792 -0.096452 0.028564 0.001314 0.001538 -0.002615 7C 2dx2y2 -0.003649 0.043632 0.123114 -0.035370 0.088199 0.068186 7C 2dxy -0.003406 -0.005574 0.073141 -0.095030 0.114623 0.212792 7C 1f0 -0.021602 0.045733 0.040340 0.040932 -0.049474 -0.010457 7C 1f+1 -0.062607 0.157704 0.138922 -0.037945 0.012003 0.013169 7C 1f-1 -0.000160 -0.017182 0.007648 -0.012014 0.016407 -0.003680 7C 1f+2 0.017072 -0.035496 -0.036323 -0.101986 0.119028 0.118385 7C 1f-2 0.055997 -0.175584 -0.142345 -0.031722 0.075542 0.046151 7C 1f+3 -0.086583 0.199225 0.180727 -0.181483 0.162151 0.291759 7C 1f-3 0.066187 -0.188567 -0.156873 -0.125914 0.201788 0.183414 8C 1s 0.000228 0.001603 -0.001165 -0.000312 -0.000102 0.000239 8C 2s -0.000149 -0.000328 -0.000941 -0.000238 -0.000295 0.000071 8C 3s 0.009435 0.125457 0.001283 -0.004427 0.007769 0.011563 8C 4s 0.000061 -0.571618 -0.050457 0.004770 -0.066768 -0.044737 8C 5s -0.058273 0.979837 0.072505 -0.057698 -0.043147 0.035638 8C 1pz 0.003503 0.006191 -0.013278 0.009192 0.008393 -0.007093 8C 1px -0.001744 -0.001227 -0.001101 -0.031260 -0.021095 0.021205 8C 1py -0.000629 0.006341 0.007099 -0.006801 -0.002700 0.004934 8C 2pz -0.066346 -0.019518 0.174903 -0.077013 -0.064777 0.049601 8C 2px -0.008125 0.043418 0.024374 0.332467 0.248452 -0.182525 8C 2py 0.044611 -0.157413 -0.103110 0.043424 0.001971 -0.037214 8C 3pz 0.026367 -0.097736 -0.056758 0.006283 0.033170 -0.002862 8C 3px 0.013413 -0.071474 -0.011220 0.014271 -0.021760 -0.010638 8C 3py -0.025283 0.152392 0.023306 -0.012574 -0.012735 -0.004597 8C 1dz2 -0.007521 -0.020423 0.023379 -0.023769 -0.019226 0.015291 8C 1dxz 0.001471 -0.007425 -0.000254 0.032532 0.021055 -0.022014 8C 1dyz 0.007476 0.027015 -0.019525 0.017734 0.013617 -0.010370 8C 1dx2y2 -0.008850 -0.015846 0.022050 0.029260 0.012701 -0.019096 8C 1dxy -0.004057 0.002695 0.005546 -0.031468 -0.017964 0.020070 8C 2dz2 -0.009357 0.013599 0.026115 -0.053366 -0.031195 0.020140 8C 2dxz 0.014615 0.024092 -0.047153 0.042450 0.028960 -0.009334 8C 2dyz -0.008724 0.071444 0.008976 -0.029059 -0.013357 0.023818 8C 2dx2y2 -0.035769 -0.045319 0.088437 0.015304 0.014793 -0.004981 8C 2dxy -0.005973 0.015702 0.023946 0.100027 0.061326 -0.048207 8C 1f0 0.004787 0.001947 -0.019853 -0.015011 -0.016644 0.015481 8C 1f+1 0.024089 0.068143 -0.066757 0.009548 0.020168 -0.008219 8C 1f-1 -0.006545 -0.015978 0.017929 -0.000358 0.006395 -0.009381 8C 1f+2 -0.014210 -0.056494 0.033560 -0.017708 -0.009807 0.000602 8C 1f-2 -0.008004 -0.033098 0.023830 0.002950 -0.008150 0.006010 8C 1f+3 -0.002979 0.012063 0.003707 -0.060632 -0.046565 0.044825 8C 1f-3 0.009019 0.027227 -0.018422 -0.036720 -0.018711 0.022079 9C 1s -0.000832 0.001166 0.001372 -0.000305 0.000017 0.000380 9C 2s -0.000506 0.000788 -0.000564 -0.000284 0.000351 0.000424 9C 3s -0.029134 0.002484 0.121874 -0.007429 -0.012430 0.001180 9C 4s 0.148510 0.052442 -0.540816 0.019902 0.089917 0.024094 9C 5s -0.355136 -0.093335 0.879201 0.006210 0.011095 -0.031590 9C 1pz -0.002002 0.007136 -0.006574 -0.007247 0.009896 0.008503 9C 1px 0.002747 -0.001901 -0.005093 0.024902 -0.024681 -0.028106 9C 1py -0.004531 0.012568 0.003805 0.003999 -0.006571 -0.001712 9C 2pz -0.038800 -0.129414 0.128359 0.100090 -0.141585 -0.117582 9C 2px -0.034562 0.019322 0.072401 -0.265563 0.257361 0.249213 9C 2py 0.021527 -0.184362 -0.002670 -0.030719 0.035022 -0.017502 9C 3pz 0.075768 0.036274 -0.131646 -0.011562 -0.002753 0.020876 9C 3px 0.019318 -0.005431 -0.019563 0.020475 -0.000228 -0.018310 9C 3py 0.031762 0.061613 -0.102609 0.010775 -0.015110 0.001775 9C 1dz2 -0.005556 0.027678 0.016589 0.013734 -0.021365 -0.013095 9C 1dxz -0.008103 0.023060 0.016611 -0.027393 0.025160 0.033848 9C 1dyz 0.010440 -0.015621 -0.023118 0.007137 -0.002267 -0.008704 9C 1dx2y2 -0.006622 0.009095 0.012026 0.006075 -0.009425 -0.007418 9C 1dxy -0.000542 -0.002338 -0.001941 -0.031567 0.035616 0.037017 9C 2dz2 -0.017215 0.083148 0.014361 -0.043596 0.051875 0.041388 9C 2dxz -0.022647 0.066364 0.037201 0.032477 -0.039066 -0.012760 9C 2dyz 0.023880 0.030323 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-0.000958 0.000618 0.006403 0.004667 0.003688 30O 2s 0.002307 -0.003369 0.002608 0.026399 0.018810 0.016958 30O 3s -0.025439 0.038427 -0.041651 -0.404250 -0.285358 -0.292728 30O 4s 0.078799 -0.059256 0.120335 1.087429 0.763980 0.895572 30O 5s 0.056329 0.089646 0.210562 0.743903 0.568876 0.587688 30O 1pz 0.002977 0.034217 -0.022944 0.077525 0.050081 0.091432 30O 1px 0.005253 0.017986 -0.011126 -0.077052 -0.048133 -0.047541 30O 1py 0.022118 0.022175 -0.037174 -0.078301 -0.039877 -0.064549 30O 2pz -0.036171 -0.145938 0.087880 -0.488820 -0.320523 -0.529633 30O 2px -0.001760 -0.067682 0.074858 0.482356 0.325367 0.384819 30O 2py -0.068770 -0.102989 0.178993 0.520573 0.319873 0.442978 30O 3pz -0.049832 -0.050638 -0.085332 -0.166269 -0.126599 -0.193802 30O 3px 0.020942 0.089980 0.105734 0.269152 0.254931 0.368476 30O 3py 0.075748 0.057320 0.079287 0.134439 0.221559 0.171125 30O 1dz2 0.063117 0.166820 -0.168102 -0.011902 -0.027654 0.060468 30O 1dxz -0.008613 0.007562 0.004926 -0.131069 -0.085435 -0.154824 30O 1dyz -0.022813 -0.035198 0.065325 -0.113914 -0.072242 -0.080847 30O 1dx2y2 0.029221 0.090480 -0.081879 0.037581 0.023407 0.048681 30O 1dxy -0.013742 -0.060813 0.045720 0.013557 0.015416 -0.022161 30O 2dz2 0.014006 0.042038 -0.042012 0.001272 -0.008893 0.016784 30O 2dxz -0.014989 -0.044907 0.032572 -0.148688 -0.102265 -0.145115 30O 2dyz -0.004204 -0.005521 -0.021908 -0.176365 -0.115545 -0.149961 30O 2dx2y2 0.000372 -0.002453 -0.008461 -0.042159 -0.030103 -0.010323 30O 2dxy -0.017902 -0.048404 0.063794 0.191997 0.133998 0.151348 30O 1f0 -0.049305 -0.121958 0.111198 0.188621 0.145586 0.119509 30O 1f+1 0.041895 0.134621 -0.131908 0.096713 0.066023 0.173212 30O 1f-1 0.077424 0.216175 -0.211844 0.080023 0.009929 0.147140 30O 1f+2 -0.005931 -0.004912 0.038339 -0.022759 -0.040772 -0.047903 30O 1f-2 0.007054 0.015342 0.008306 -0.303842 -0.197735 -0.227313 30O 1f+3 -0.046829 -0.115743 0.121104 0.065623 0.052103 -0.020130 30O 1f-3 -0.003787 -0.007517 0.041345 -0.090220 -0.038423 -0.059804 31O 1s -0.000605 0.000912 -0.000779 0.006361 0.004778 -0.003180 31O 2s -0.001638 0.003184 -0.003241 0.026112 0.019347 -0.014749 31O 3s 0.016142 -0.035655 0.050918 -0.397531 -0.294953 0.255589 31O 4s -0.056909 0.052220 -0.145475 1.064165 0.796112 -0.784932 31O 5s -0.052259 -0.093890 -0.230886 0.726682 0.591140 -0.499640 31O 1pz 0.000203 0.034016 -0.020398 -0.076261 -0.055374 0.074947 31O 1px 0.007341 0.017126 -0.012510 0.075871 0.049197 -0.043598 31O 1py 0.024196 0.021344 -0.037606 0.076168 0.041903 -0.065628 31O 2pz -0.023082 -0.146018 0.072889 0.478597 0.347738 -0.440738 31O 2px -0.011047 -0.063090 0.084377 -0.470391 -0.336445 0.345253 31O 2py -0.079491 -0.097789 0.185584 -0.507002 -0.334525 0.422246 31O 3pz -0.051976 -0.051064 -0.089850 0.159444 0.138818 -0.168920 31O 3px 0.022408 0.089663 0.114177 -0.259015 -0.274238 0.328435 31O 3py 0.077070 0.055188 0.085406 -0.130433 -0.232809 0.151092 31O 1dz2 -0.061098 -0.162307 0.162081 -0.009746 -0.018549 -0.031324 31O 1dxz 0.005792 -0.007383 -0.000601 -0.129242 -0.093390 0.133308 31O 1dyz 0.018970 0.034978 -0.060886 -0.113699 -0.076740 0.063109 31O 1dx2y2 -0.027925 -0.088335 0.078296 0.039062 0.029593 -0.031985 31O 1dxy 0.013950 0.059005 -0.042626 0.012659 0.010949 0.009991 31O 2dz2 -0.013790 -0.042417 0.041627 0.001897 -0.006216 -0.001254 31O 2dxz 0.011141 0.043941 -0.027059 -0.145071 -0.109101 0.119680 31O 2dyz 0.000621 0.007310 0.024908 -0.173353 -0.122209 0.128589 31O 2dx2y2 -0.002310 0.001127 0.010412 -0.044085 -0.031855 0.012074 31O 2dxy 0.021054 0.046099 -0.066314 0.186911 0.138056 -0.142634 31O 1f0 -0.055094 -0.121501 0.114209 -0.186223 -0.147213 0.134800 31O 1f+1 0.037077 0.129173 -0.121657 -0.096134 -0.079408 0.128653 31O 1f-1 0.073572 0.216345 -0.206667 -0.081042 -0.024424 0.076033 31O 1f+2 -0.005674 -0.001660 0.033703 0.022185 0.042992 -0.037352 31O 1f-2 0.016204 0.013726 0.001573 0.300481 0.206798 -0.198259 31O 1f+3 -0.048338 -0.113205 0.118192 -0.062768 -0.045165 0.004492 31O 1f-3 -0.003269 -0.012834 0.043757 0.088140 0.039718 -0.038600 32O 1s -0.000010 0.001028 -0.000009 -0.000019 0.000033 0.000468 32O 2s -0.000038 0.003196 -0.000002 0.000132 0.000078 0.001518 32O 3s -0.000851 -0.035469 -0.001425 -0.006046 -0.001874 -0.018837 32O 4s 0.003662 0.087015 0.005349 0.014519 0.008456 0.037788 32O 5s 0.011219 -0.148719 0.006169 0.006521 -0.003193 0.016793 32O 1pz -0.167191 -0.007434 -0.065093 0.009146 -0.080314 -0.016691 32O 1px -0.060332 -0.001860 -0.023518 0.005415 -0.031036 -0.005683 32O 1py 0.004285 -0.005779 0.000473 0.003990 0.002896 -0.004933 32O 2pz 0.954376 0.038553 0.385618 -0.051646 0.435272 0.080136 32O 2px 0.345041 0.014418 0.137835 -0.031993 0.162297 0.021804 32O 2py -0.019655 0.021932 -0.002513 0.002226 -0.009246 0.020709 32O 3pz -0.130762 -0.029154 0.056722 -0.016335 -0.043704 -0.085401 32O 3px -0.052796 0.020202 0.023581 0.011335 -0.020663 -0.010833 32O 3py 0.015616 -0.115243 -0.003125 -0.022545 -0.001549 -0.014358 32O 1dz2 0.204199 0.037171 0.053347 0.011052 0.063266 0.042028 32O 1dxz -0.261080 -0.007050 -0.055131 0.007201 -0.081635 -0.011806 32O 1dyz 0.322401 0.036306 0.177463 -0.000312 0.164924 0.027086 32O 1dx2y2 -0.106156 0.021662 -0.019771 0.024826 -0.034524 0.019118 32O 1dxy 0.127431 -0.075478 0.059878 -0.075347 0.039396 0.003198 32O 2dz2 0.108816 -0.000468 0.064023 -0.009818 0.062308 -0.004467 32O 2dxz -0.130875 0.001146 -0.082522 0.018044 -0.072008 -0.009452 32O 2dyz 0.225504 -0.002436 0.071447 -0.019107 0.085210 0.013224 32O 2dx2y2 -0.052546 -0.012569 -0.035036 -0.006038 -0.028907 -0.016714 32O 2dxy 0.084778 0.039077 0.031196 0.020093 0.044797 0.002317 32O 1f0 0.007990 0.011104 0.015241 0.005597 0.001151 -0.001994 32O 1f+1 0.046925 -0.004106 0.000994 -0.003402 -0.001194 0.000305 32O 1f-1 0.249922 0.032507 0.101241 0.008813 0.109987 0.027114 32O 1f+2 -0.062644 -0.009804 0.012159 -0.008986 -0.005696 -0.008993 32O 1f-2 -0.370688 0.009315 -0.151829 0.041228 -0.163266 -0.019452 32O 1f+3 0.047600 0.009090 -0.001321 -0.003932 0.011360 -0.008419 32O 1f-3 0.187323 0.018883 0.080478 -0.001862 0.091230 0.010279 33O 1s -0.000172 -0.000199 0.000459 -0.004900 0.005374 0.004594 33O 2s -0.000669 -0.000484 0.001700 -0.019758 0.021836 0.020452 33O 3s 0.008041 0.003023 -0.017082 0.291971 -0.324101 -0.338027 33O 4s -0.021889 -0.003281 -0.003980 -0.747641 0.840898 0.986068 33O 5s 0.015697 0.150283 -0.090911 -0.399811 0.428979 0.621663 33O 1pz 0.015869 -0.032862 -0.018188 0.058506 -0.071096 -0.097171 33O 1px 0.003493 -0.017418 -0.005182 -0.070012 0.081228 0.084779 33O 1py -0.011534 0.034794 0.039863 0.029595 -0.035071 -0.051349 33O 2pz -0.062061 0.138448 0.077650 -0.383711 0.437980 0.609680 33O 2px -0.021090 0.069210 0.039791 0.397034 -0.462422 -0.563712 33O 2py 0.050225 -0.155906 -0.165114 -0.148968 0.186368 0.248170 33O 3pz -0.036523 0.060694 -0.144766 -0.208958 0.139377 0.235943 33O 3px 0.018064 -0.110134 0.128818 0.167466 -0.172459 -0.406905 33O 3py -0.022186 0.015978 -0.017869 0.005563 0.044031 -0.028180 33O 1dz2 -0.054751 0.156725 0.151273 -0.001646 -0.034477 -0.022181 33O 1dxz -0.008603 0.026679 -0.008993 0.072639 -0.066449 -0.056164 33O 1dyz 0.043958 -0.117596 -0.078965 -0.064206 0.098813 0.088382 33O 1dx2y2 -0.014566 0.032184 0.044014 -0.077895 0.099344 0.137316 33O 1dxy -0.032309 0.105567 0.079469 0.013924 -0.062723 -0.089100 33O 2dz2 -0.018283 0.044277 0.028647 -0.072165 0.064683 0.077019 33O 2dxz 0.015622 -0.033285 -0.020733 0.171076 -0.192287 -0.244580 33O 2dyz 0.010433 -0.029141 -0.033746 -0.049612 0.064028 0.062104 33O 2dx2y2 0.008920 -0.028188 -0.025821 -0.060005 0.065329 0.085625 33O 2dxy -0.017989 0.053241 0.049134 0.064077 -0.078352 -0.074444 33O 1f0 -0.080740 0.229811 0.166620 0.043848 -0.105052 -0.047629 33O 1f+1 0.051046 -0.132178 -0.127773 0.136021 -0.118002 -0.104913 33O 1f-1 0.013365 -0.052844 -0.057726 -0.080009 0.116199 0.113615 33O 1f+2 -0.025279 0.024939 0.073006 -0.184618 0.192666 0.221506 33O 1f-2 -0.057303 0.180613 0.155706 0.131634 -0.196623 -0.185167 33O 1f+3 -0.030073 0.042535 0.065860 -0.098863 0.087782 0.133892 33O 1f-3 -0.029439 0.093174 0.077257 0.070568 -0.101324 -0.143314 34O 1s -0.000168 -0.000055 0.001294 -0.006505 -0.004764 0.003268 34O 2s -0.000805 -0.000777 0.005052 -0.026654 -0.019004 0.015060 34O 3s 0.014321 0.026269 -0.073586 0.403178 0.276002 -0.257965 34O 4s -0.047174 -0.122497 0.185820 -1.064224 -0.702749 0.779209 34O 5s 0.019258 -0.202849 0.011271 -0.599815 -0.265298 0.449198 34O 1pz 0.017587 0.046388 -0.034044 0.012440 0.027674 -0.026958 34O 1px 0.011200 0.018079 -0.025015 0.127705 0.091771 -0.097804 34O 1py 0.004700 0.014877 -0.029000 -0.036814 -0.012190 0.040662 34O 2pz -0.076159 -0.193066 0.157808 -0.072309 -0.114775 0.107651 34O 2px -0.051003 -0.132905 0.158843 -0.790480 -0.512808 0.644818 34O 2py -0.017714 -0.057754 0.098632 0.246555 0.109716 -0.229257 34O 3pz 0.002637 0.029210 -0.001525 0.003462 0.013848 -0.049069 34O 3px -0.023677 -0.170681 -0.100110 -0.317492 -0.186164 0.402578 34O 3py 0.033287 0.037569 0.030182 0.036908 0.115070 -0.004117 34O 1dz2 -0.026186 -0.077976 0.044756 0.119695 0.074813 -0.111268 34O 1dxz -0.056457 -0.144413 0.154340 -0.040064 -0.058583 0.059212 34O 1dyz 0.024387 0.060785 -0.077133 0.064685 0.040703 -0.020579 34O 1dx2y2 -0.037463 -0.091138 0.120920 -0.112322 -0.087637 0.077900 34O 1dxy -0.032790 -0.087735 0.057155 0.013433 -0.011691 0.026971 34O 2dz2 0.015783 0.042285 -0.041442 0.133598 0.090990 -0.095590 34O 2dxz -0.024554 -0.066720 0.064355 -0.047064 -0.048460 0.027848 34O 2dyz 0.001842 0.012649 -0.006908 -0.003399 0.004431 -0.001200 34O 2dx2y2 -0.015467 -0.036402 0.041651 -0.196817 -0.130829 0.166062 34O 2dxy -0.007116 -0.022845 0.026696 0.169850 0.097764 -0.116844 34O 1f0 0.053567 0.158296 -0.143085 0.057556 0.088598 -0.078794 34O 1f+1 -0.005866 -0.062799 0.016592 0.263755 0.192074 -0.200041 34O 1f-1 0.021624 0.069486 -0.065061 -0.080000 -0.041214 0.048486 34O 1f+2 -0.052370 -0.156365 0.151021 -0.045290 -0.081182 0.053652 34O 1f-2 0.051950 0.138004 -0.130943 0.073418 0.092692 -0.055811 34O 1f+3 0.076058 0.155224 -0.220357 0.208714 0.170698 -0.147892 34O 1f-3 0.015242 0.063782 -0.043447 -0.185668 -0.101727 0.078202 35O 1s -0.000601 -0.000907 -0.000260 0.005171 -0.005719 -0.005012 35O 2s -0.001452 -0.003253 -0.001391 0.020916 -0.023536 -0.022226 35O 3s 0.007899 0.042825 0.031534 -0.314298 0.362965 0.370551 35O 4s -0.014857 -0.108256 -0.136437 0.830846 -0.989351 -1.099250 35O 5s 0.003797 0.075367 -0.207808 0.505897 -0.724352 -0.752415 35O 1pz -0.001021 -0.029404 -0.008490 -0.010415 0.023045 0.031160 35O 1px -0.007309 -0.008021 -0.006791 -0.078174 0.094156 0.103968 35O 1py -0.027041 0.034987 0.040808 -0.062195 0.051880 0.093780 35O 2pz -0.000715 0.110708 0.035664 0.112650 -0.169601 -0.201289 35O 2px 0.026470 0.016488 -0.021394 0.510963 -0.636984 -0.740669 35O 2py 0.112074 -0.173032 -0.199732 0.357143 -0.359267 -0.549498 35O 3pz -0.064262 -0.001999 -0.019978 0.064174 -0.002838 0.058098 35O 3px -0.049169 0.087903 -0.170541 0.272607 -0.380067 -0.471276 35O 3py -0.078116 0.037953 -0.085811 0.087676 -0.165456 -0.151528 35O 1dz2 -0.038596 0.112124 0.088548 -0.028977 0.009752 0.021459 35O 1dxz -0.047087 0.096450 0.096326 -0.023785 0.023590 0.059147 35O 1dyz 0.016336 -0.045963 -0.018746 0.035541 -0.033303 0.006600 35O 1dx2y2 -0.055514 0.135152 0.125844 0.042905 -0.066461 -0.006760 35O 1dxy 0.032505 -0.081471 -0.043503 0.109067 -0.130325 -0.203061 35O 2dz2 -0.005775 -0.004199 0.001865 -0.094844 0.117919 0.148371 35O 2dxz -0.004990 0.027645 0.010723 0.094541 -0.120352 -0.107569 35O 2dyz -0.008392 0.020795 0.003622 0.041687 -0.052804 -0.056435 35O 2dx2y2 -0.009369 0.035631 0.024751 0.072376 -0.101374 -0.105521 35O 2dxy 0.033488 -0.066737 -0.077961 0.170005 -0.181531 -0.226255 35O 1f0 0.006026 -0.024555 -0.015872 -0.041447 0.036147 0.000929 35O 1f+1 -0.061806 0.139120 0.086769 -0.104595 0.091830 0.130955 35O 1f-1 -0.045700 0.116970 0.080115 -0.075798 0.065010 0.097094 35O 1f+2 -0.055084 0.165052 0.143391 0.011555 -0.060128 0.009497 35O 1f-2 0.001932 0.009712 -0.005047 0.084372 -0.087029 -0.070397 35O 1f+3 0.089288 -0.216343 -0.213319 0.033101 0.014470 -0.115250 35O 1f-3 -0.025796 0.016216 -0.015877 -0.262385 0.292568 0.346070 660 661 662 663 664 665 6.07233 6.07783 6.09584 6.10088 6.10171 6.10294 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000167 0.004062 0.000198 -0.003457 0.000341 0.000185 0Cu 2s -0.000291 0.007082 0.000340 -0.005939 0.000589 0.000253 0Cu 3s -0.002789 0.067900 0.003293 -0.057634 0.005687 0.002976 0Cu 4s 0.005587 -0.131621 -0.006392 0.110859 -0.011156 -0.005243 0Cu 5s -0.020837 0.161860 0.015635 -0.174771 0.023757 0.010412 0Cu 6s 0.019236 -0.064712 -0.008066 0.018316 -0.008797 -0.001775 0Cu 1pz 0.000088 -0.002736 -0.000592 0.001330 0.000291 0.000014 0Cu 1px -0.000209 0.006670 -0.000082 -0.004742 0.000939 -0.000502 0Cu 1py -0.000221 0.001307 0.000332 -0.000877 0.000461 0.000373 0Cu 2pz -0.000247 0.011827 0.002605 -0.005631 -0.001307 0.000265 0Cu 2px 0.000970 -0.028476 0.000387 0.020261 -0.003945 0.002249 0Cu 2py 0.000936 -0.005579 -0.001489 0.003607 -0.002265 -0.001586 0Cu 3pz -0.000232 -0.027735 -0.006529 0.012464 0.004154 -0.001669 0Cu 3px -0.002653 0.063947 -0.001247 -0.045463 0.008932 -0.005692 0Cu 3py -0.002032 0.012682 0.003807 -0.007071 0.006167 0.004345 0Cu 1dz2 0.022695 0.005176 0.006285 -0.001741 0.001833 0.004042 0Cu 1dxz 0.005515 0.005271 0.000900 -0.004292 0.001965 -0.010778 0Cu 1dyz -0.008463 0.004506 0.016050 0.000338 -0.004731 -0.001612 0Cu 1dx2y2 0.014047 -0.005744 0.002395 0.005822 -0.003468 -0.004032 0Cu 1dxy 0.002711 -0.002890 0.006520 0.005152 0.008211 -0.001679 0Cu 2dz2 -0.059414 -0.014272 -0.017254 0.005180 -0.004373 -0.009004 0Cu 2dxz -0.015530 -0.014541 -0.002700 0.011765 -0.005406 0.025783 0Cu 2dyz 0.022693 -0.011495 -0.039784 -0.000614 0.011823 0.003345 0Cu 2dx2y2 -0.037102 0.016557 -0.006841 -0.016411 0.007746 0.009767 0Cu 2dxy -0.006927 0.008509 -0.016631 -0.013610 -0.019004 0.003384 0Cu 3dz2 0.090905 0.027891 0.022073 -0.016370 0.000751 0.010265 0Cu 3dxz 0.025515 0.030678 0.007483 -0.024510 0.017327 -0.035056 0Cu 3dyz -0.049295 0.014119 0.030753 -0.003593 -0.014706 -0.004173 0Cu 3dx2y2 0.055503 -0.039321 0.010393 0.037764 -0.006100 -0.014916 0Cu 3dxy 0.006503 -0.024449 0.015369 0.026165 0.024390 0.006590 0Cu 4pz 0.001992 0.079931 0.021922 -0.043039 -0.100717 -0.058450 0Cu 4px 0.013307 -0.145888 0.005155 0.102260 -0.063470 0.011822 0Cu 4py 0.000724 -0.026986 -0.011920 0.012559 0.035117 -0.101615 0Cu 4dz2 0.099903 0.273079 0.073658 -0.163506 0.017606 0.054861 0Cu 4dxz -0.034632 0.385944 -0.021314 -0.263589 0.057724 -0.093553 0Cu 4dyz 0.057735 0.110633 0.345042 -0.004176 -0.087141 -0.004036 0Cu 4dx2y2 0.073230 -0.570797 -0.009327 0.396642 -0.098455 -0.037118 0Cu 4dxy 0.058906 -0.175309 0.108634 0.165872 0.024352 -0.013986 0Cu 1f0 0.000321 -0.002262 -0.002033 0.000257 0.001092 -0.003765 0Cu 1f+1 -0.000258 0.002800 0.001349 0.000997 -0.002549 -0.007032 0Cu 1f-1 -0.004030 -0.003410 -0.002507 -0.002030 -0.001698 -0.005754 0Cu 1f+2 -0.002463 -0.003338 -0.001029 0.001603 0.003792 0.002962 0Cu 1f-2 0.008194 -0.001450 0.006836 0.000028 0.004045 -0.000638 0Cu 1f+3 0.005147 0.001311 -0.001637 0.001235 -0.005788 -0.002816 0Cu 1f-3 -0.002178 0.000406 -0.006104 -0.001654 0.005605 -0.005259 1Cu 1s 0.000152 -0.004071 -0.000164 0.003423 -0.000688 0.000144 1Cu 2s 0.000269 -0.007155 -0.000286 0.005933 -0.001191 0.000184 1Cu 3s 0.002555 -0.068133 -0.002736 0.057157 -0.011489 0.002290 1Cu 4s -0.004805 0.132613 0.005346 -0.110470 0.022006 -0.003933 1Cu 5s -0.007271 -0.175535 -0.009592 0.189310 -0.030515 0.008451 1Cu 6s 0.009528 0.067215 0.006016 -0.021826 -0.001393 -0.001151 1Cu 1pz -0.000206 -0.002764 -0.000610 0.001221 -0.000577 0.000021 1Cu 1px -0.000321 0.006648 -0.000096 -0.004800 0.000553 0.000563 1Cu 1py 0.000090 0.001309 0.000343 -0.000984 -0.000203 -0.000273 1Cu 2pz 0.000838 0.011944 0.002690 -0.005165 0.002506 -0.000424 1Cu 2px 0.001326 -0.028398 0.000450 0.020499 -0.002434 -0.002513 1Cu 2py -0.000370 -0.005613 -0.001529 0.004153 0.001201 0.001156 1Cu 3pz -0.001928 -0.028034 -0.006773 0.011217 -0.006586 0.002148 1Cu 3px -0.002759 0.063934 -0.001423 -0.046147 0.005501 0.006303 1Cu 3py 0.000719 0.012897 0.003915 -0.008690 -0.004106 -0.003270 1Cu 1dz2 0.020301 -0.004051 -0.006617 0.002411 0.001314 0.003893 1Cu 1dxz 0.005785 -0.005434 -0.000893 0.004562 0.000791 -0.010837 1Cu 1dyz -0.016478 -0.005235 -0.015409 -0.001460 -0.003948 -0.001747 1Cu 1dx2y2 0.012290 0.006315 -0.002764 -0.006562 -0.001435 -0.003981 1Cu 1dxy -0.000687 0.002669 -0.006248 -0.002678 0.009539 -0.001596 1Cu 2dz2 -0.053471 0.011529 0.018292 -0.006811 -0.002901 -0.008663 1Cu 2dxz -0.016513 0.014909 0.002738 -0.012609 -0.002102 0.026106 1Cu 2dyz 0.043451 0.013665 0.038498 0.003399 0.010018 0.003677 1Cu 2dx2y2 -0.032657 -0.018166 0.007865 0.018013 0.002192 0.009677 1Cu 2dxy 0.001849 -0.007940 0.016151 0.007824 -0.022743 0.003232 1Cu 3dz2 0.086730 -0.024112 -0.023031 0.017060 -0.003772 0.010106 1Cu 3dxz 0.027933 -0.031382 -0.007709 0.027970 0.009811 -0.036340 1Cu 3dyz -0.071778 -0.018971 -0.026555 0.000529 -0.014500 -0.004230 1Cu 3dx2y2 0.049811 0.041893 -0.011674 -0.037982 0.005579 -0.014885 1Cu 3dxy -0.003582 0.023062 -0.014257 -0.017904 0.032206 0.006744 1Cu 4pz 0.011103 0.081885 0.022594 -0.015633 0.104043 0.055621 1Cu 4px 0.001391 -0.149291 0.007168 0.119945 0.027371 -0.013605 1Cu 4py 0.002200 -0.028403 -0.015392 0.005420 -0.036284 0.097551 1Cu 4dz2 0.059023 -0.269624 -0.081630 0.166801 -0.032357 0.052958 1Cu 4dxz -0.003778 -0.395360 0.025021 0.274286 -0.022556 -0.094204 1Cu 4dyz -0.088285 -0.110107 -0.360010 -0.019027 -0.074561 -0.007473 1Cu 4dx2y2 0.004468 0.578996 0.002825 -0.418229 0.029007 -0.032715 1Cu 4dxy -0.016377 0.178112 -0.114331 -0.156582 0.074149 -0.010923 1Cu 1f0 -0.002240 -0.001758 -0.002207 -0.000066 -0.001377 0.003354 1Cu 1f+1 0.002472 0.002740 0.001303 0.001932 0.001460 0.006492 1Cu 1f-1 0.003105 -0.002867 -0.002569 -0.001219 0.001393 0.005356 1Cu 1f+2 0.000312 -0.003390 -0.000970 0.000919 -0.003308 -0.002874 1Cu 1f-2 -0.004306 -0.001758 0.006629 -0.000970 -0.004051 0.000435 1Cu 1f+3 -0.004239 0.000623 -0.001282 0.002987 0.004702 0.002998 1Cu 1f-3 -0.000243 0.000449 -0.006288 -0.002729 -0.004624 0.004357 2C 1s -0.001644 0.000103 0.000020 0.000026 -0.000141 0.000122 2C 2s -0.000988 -0.000095 -0.000020 -0.000016 -0.000033 0.000076 2C 3s -0.035026 0.014616 -0.001082 0.001311 -0.004502 0.002166 2C 4s 0.098929 -0.062437 0.001352 -0.013882 0.019168 -0.008599 2C 5s -0.340694 0.007708 0.047178 0.050234 0.009925 0.055376 2C 1pz 0.000947 -0.001438 0.006524 0.005521 -0.008131 0.001200 2C 1px -0.014147 0.012531 -0.020920 -0.017866 0.022437 -0.003414 2C 1py 0.018040 0.002560 -0.005924 -0.003956 0.007684 -0.002586 2C 2pz -0.072072 0.025554 -0.071804 -0.081097 0.091707 -0.022404 2C 2px 0.132757 -0.168426 0.196442 0.205515 -0.232116 0.053690 2C 2py -0.211883 -0.032217 0.055656 0.038266 -0.080593 0.028536 2C 3pz -0.063548 -0.047908 -0.011704 0.008599 0.042617 -0.004828 2C 3px -0.013015 0.122957 0.062434 -0.004460 -0.096001 0.049321 2C 3py 0.000628 0.028894 0.023667 0.011907 -0.019831 0.013834 2C 1dz2 -0.024195 -0.007522 0.016629 0.013402 -0.020458 0.003564 2C 1dxz -0.032392 0.015168 -0.023775 -0.023267 0.027324 -0.001269 2C 1dyz 0.021716 -0.007783 0.000728 0.003043 0.000917 -0.001728 2C 1dx2y2 -0.008616 -0.006579 0.002417 0.004475 -0.002833 0.000691 2C 1dxy -0.007001 0.024159 -0.022968 -0.025854 0.026766 -0.002256 2C 2dz2 -0.063866 -0.012909 -0.054034 -0.043890 0.078308 -0.020412 2C 2dxz -0.039797 0.023977 0.078583 0.048516 -0.113976 0.036668 2C 2dyz -0.012605 -0.025378 0.043775 0.043645 -0.063257 0.009607 2C 2dx2y2 0.096921 -0.031543 0.059366 0.066918 -0.079037 0.010065 2C 2dxy 0.020681 0.044400 -0.056064 -0.076462 0.084197 -0.005470 2C 1f0 -0.007350 -0.049896 0.007939 0.017352 0.007130 -0.004445 2C 1f+1 -0.023941 0.045633 -0.002004 -0.013152 -0.011094 0.006018 2C 1f-1 0.014806 0.009849 0.016803 0.018006 -0.035455 0.004094 2C 1f+2 -0.034960 0.029949 -0.000117 -0.005373 -0.013190 0.006100 2C 1f-2 0.023905 0.002499 -0.036860 -0.046615 0.069255 -0.008734 2C 1f+3 -0.041788 -0.015999 -0.032416 -0.036299 0.064138 -0.006426 2C 1f-3 0.058531 -0.012746 -0.008593 -0.004004 0.018832 -0.006247 3C 1s 0.001614 -0.000408 -0.000177 0.000177 0.000094 -0.000006 3C 2s 0.000976 -0.000231 -0.000236 0.000078 0.000108 0.000067 3C 3s 0.034981 -0.015710 0.001173 0.012048 0.000718 0.003145 3C 4s -0.110335 0.059310 -0.021853 -0.047612 -0.000977 -0.006958 3C 5s 0.339291 -0.021683 0.007634 -0.001697 -0.094399 -0.028427 3C 1pz -0.018027 -0.004140 -0.008106 0.006300 -0.001202 0.009390 3C 1px -0.008263 0.018352 0.023996 -0.015808 -0.000041 -0.019210 3C 1py -0.004183 0.005187 0.003193 -0.003935 -0.000568 -0.002666 3C 2pz 0.195922 0.042521 0.067628 -0.074481 0.011215 -0.096602 3C 2px 0.111933 -0.226349 -0.241208 0.198201 0.015287 0.203177 3C 2py -0.006577 -0.051287 -0.000439 0.038185 -0.003463 0.016880 3C 3pz 0.000199 -0.045361 0.039033 -0.016139 -0.034907 -0.047310 3C 3px 0.002409 0.125972 -0.067611 -0.001927 0.038746 0.087606 3C 3py -0.063195 0.015826 -0.008542 -0.002435 0.025614 0.015865 3C 1dz2 -0.020316 -0.017367 -0.013747 0.013235 -0.003707 0.013228 3C 1dxz -0.007589 0.026213 0.017609 -0.017085 0.002745 -0.014141 3C 1dyz 0.020790 0.007199 0.013745 -0.008979 0.002103 -0.012985 3C 1dx2y2 -0.031273 0.021865 0.021012 -0.016435 -0.000083 -0.013986 3C 1dxy 0.001148 -0.017340 -0.025963 0.019485 -0.001295 0.023446 3C 2dz2 0.035266 -0.056648 -0.046581 0.055174 -0.005173 0.041654 3C 2dxz 0.054288 0.035209 0.072804 -0.079437 0.009482 -0.085451 3C 2dyz 0.001405 -0.007134 -0.025832 0.024379 0.005049 0.035779 3C 2dx2y2 -0.082707 0.047430 0.006711 -0.017007 0.007360 0.008972 3C 2dxy -0.033847 0.010388 0.128523 -0.083867 -0.025300 -0.133432 3C 1f0 -0.016250 0.029028 -0.024347 0.022018 0.004113 0.040942 3C 1f+1 -0.061945 -0.015448 0.025859 -0.021504 -0.009063 -0.032313 3C 1f-1 0.008145 -0.010797 0.029369 -0.029306 -0.002927 -0.041166 3C 1f+2 0.036383 0.005284 0.035665 -0.036041 0.002840 -0.045027 3C 1f-2 0.022453 0.002503 -0.031133 0.034610 0.003328 0.041953 3C 1f+3 -0.016510 0.075661 0.002616 -0.011144 0.011878 0.018898 3C 1f-3 -0.027305 0.040898 0.018281 -0.023775 0.005285 -0.009687 4C 1s 0.001182 0.000579 0.000348 0.000470 -0.000038 -0.000188 4C 2s 0.001873 0.000867 0.000587 0.000852 -0.000102 -0.000290 4C 3s 0.031975 -0.025547 0.004968 -0.004872 -0.003506 0.000351 4C 4s -0.164668 0.112500 -0.040253 -0.007430 0.027365 0.003444 4C 5s 0.063663 -0.012057 -0.020702 -0.001499 0.071162 -0.019446 4C 1pz 0.033728 -0.066137 0.046761 0.058289 -0.049808 0.011880 4C 1px -0.093668 0.205370 -0.147139 -0.183942 0.157940 -0.036053 4C 1py -0.005779 0.039734 -0.029590 -0.036486 0.031440 -0.007556 4C 2pz -0.127958 -0.333334 0.316744 0.296587 -0.292030 0.026657 4C 2px -0.651251 1.018235 -0.991498 -0.967040 0.853080 -0.029260 4C 2py 0.021471 0.193863 -0.225309 -0.214497 0.208365 -0.022888 4C 3pz -0.092170 0.068254 0.067256 -0.013109 0.046227 0.074165 4C 3px -0.046434 -0.297049 -0.123691 0.170028 0.051387 -0.137415 4C 3py -0.161156 -0.072644 -0.007822 0.057482 0.041526 -0.000964 4C 1dz2 -0.038431 -0.141754 0.060922 0.071320 -0.026141 0.012543 4C 1dxz -0.134159 0.243466 -0.100315 -0.123844 0.038391 -0.009760 4C 1dyz 0.042012 0.040215 0.051514 0.053759 -0.111808 0.015916 4C 1dx2y2 -0.067493 0.068439 0.065496 0.060486 -0.148220 0.028084 4C 1dxy -0.081576 0.050764 -0.236213 -0.250168 0.362044 -0.062783 4C 2dz2 0.083374 -0.112009 0.075473 0.081814 -0.033000 -0.041954 4C 2dxz -0.015460 0.167586 -0.115596 -0.117320 0.056614 0.065903 4C 2dyz 0.025862 0.017174 0.008312 0.005491 -0.007930 -0.001521 4C 2dx2y2 -0.085336 0.032411 -0.002902 -0.015294 -0.000785 0.002240 4C 2dxy -0.068438 0.114509 -0.119618 -0.091300 0.075503 0.058198 4C 1f0 0.026135 -0.003501 -0.148415 -0.155538 0.251936 -0.038179 4C 1f+1 0.175598 0.011296 0.118650 0.130188 -0.204625 0.019241 4C 1f-1 0.000209 0.025663 0.092914 0.081994 -0.152840 0.022314 4C 1f+2 -0.006360 -0.064395 0.143911 0.147526 -0.196835 0.027741 4C 1f-2 -0.164231 -0.077164 -0.056435 -0.038739 0.108990 -0.008126 4C 1f+3 0.245716 -0.215133 -0.031780 -0.003270 0.160945 -0.040625 4C 1f-3 -0.136617 -0.115607 0.064860 0.059476 -0.028698 0.009477 5C 1s -0.000464 0.000100 0.001352 -0.000553 -0.000407 -0.001506 5C 2s -0.000615 -0.000027 0.002229 -0.000809 -0.000712 -0.002271 5C 3s -0.024913 0.018933 -0.006230 -0.017675 0.009432 -0.009562 5C 4s 0.091046 -0.082584 -0.028760 0.106566 -0.037779 0.116461 5C 5s -0.076277 0.014353 -0.028188 -0.011077 -0.031592 0.014312 5C 1pz -0.003429 -0.086313 -0.052381 0.054062 -0.002724 0.040489 5C 1px -0.031258 0.269897 0.167270 -0.169962 0.007363 -0.125489 5C 1py -0.002065 0.050703 0.034649 -0.035037 0.000568 -0.028874 5C 2pz -0.134475 -0.436824 -0.389162 0.267394 -0.077125 0.270899 5C 2px -0.096226 1.406181 1.093048 -0.805068 0.209831 -0.675177 5C 2py -0.289064 0.317126 0.280390 -0.180404 0.022409 -0.161445 5C 3pz 0.133678 0.096493 -0.049610 -0.066012 0.000910 0.009643 5C 3px 0.083923 -0.265273 0.117498 0.170669 -0.189801 -0.074839 5C 3py -0.092961 -0.062225 0.026077 0.061567 0.065249 0.009925 5C 1dz2 -0.075820 -0.021998 -0.146998 0.134446 0.004686 0.177846 5C 1dxz -0.056274 0.023038 0.246892 -0.221347 -0.026236 -0.291575 5C 1dyz 0.031725 0.121166 0.086277 -0.076756 0.007787 -0.067175 5C 1dx2y2 -0.083412 0.165278 0.118568 -0.109800 0.004112 -0.081909 5C 1dxy 0.006644 -0.327137 -0.064774 0.058905 -0.034177 -0.033402 5C 2dz2 -0.023183 -0.052793 -0.046001 0.010380 -0.030135 0.005314 5C 2dxz -0.049720 0.109967 0.109801 -0.057413 0.051882 -0.059954 5C 2dyz 0.009827 0.111881 0.057808 -0.045167 0.050657 -0.021797 5C 2dx2y2 0.064349 0.126826 0.074002 -0.041042 0.060805 -0.015540 5C 2dxy 0.025476 -0.245768 -0.135662 0.083173 -0.093722 0.029314 5C 1f0 0.089779 0.191113 -0.038272 0.038551 0.039377 0.111127 5C 1f+1 0.203922 -0.195571 0.034654 -0.035699 -0.017754 -0.132419 5C 1f-1 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0.033241 -0.023427 0.005243 0.044241 31O 2dxz 0.083044 0.136201 0.098140 -0.070968 0.003154 0.054875 31O 2dyz 0.069379 0.153028 0.090014 -0.082488 0.013845 0.062584 31O 2dx2y2 -0.005969 0.029390 0.033433 -0.034540 0.008056 0.035592 31O 2dxy -0.018035 -0.145687 -0.119863 0.102283 -0.011601 -0.104907 31O 1f0 -0.072178 0.137346 0.103502 -0.083317 0.013015 0.084506 31O 1f+1 0.155419 0.200767 -0.189412 0.144985 -0.074327 -0.319215 31O 1f-1 0.279912 0.131090 -0.037787 0.030233 -0.005453 -0.109793 31O 1f+2 -0.023951 -0.074415 0.095554 -0.071554 0.038507 0.147316 31O 1f-2 -0.089573 -0.271268 -0.111565 0.117013 -0.022852 -0.061649 31O 1f+3 -0.103735 0.001503 0.140734 -0.127311 0.039158 0.195156 31O 1f-3 -0.081914 -0.037299 -0.175409 0.142203 -0.054495 -0.204020 32O 1s -0.000734 0.001325 -0.000290 -0.000982 -0.000360 0.000569 32O 2s -0.002506 0.004988 -0.000948 -0.003727 -0.001194 0.001845 32O 3s 0.033865 -0.074680 0.011609 0.057063 0.015670 -0.022452 32O 4s -0.081685 0.255897 -0.024399 -0.190388 -0.031462 0.056382 32O 5s 0.034942 -0.506768 0.006707 0.345960 -0.006669 -0.073903 32O 1pz 0.027547 -0.002052 -0.002389 0.004703 -0.003255 0.017295 32O 1px 0.005682 0.025868 -0.001558 -0.019054 -0.000303 0.008827 32O 1py 0.004422 0.004485 0.002025 -0.002018 0.003022 -0.004009 32O 2pz -0.160437 -0.007899 -0.000418 -0.017518 0.010538 -0.093338 32O 2px -0.034931 -0.087754 0.004655 0.063291 0.006990 -0.042825 32O 2py -0.025457 0.011050 -0.009559 -0.015044 -0.017826 0.017568 32O 3pz -0.005927 0.039673 -0.049073 -0.044144 -0.023499 -0.028190 32O 3px -0.008018 -0.107962 -0.024688 0.054599 -0.037367 0.002910 32O 3py 0.007884 0.031546 0.011774 -0.017728 0.044177 -0.039706 32O 1dz2 -0.072717 0.031726 -0.013772 -0.029392 -0.009059 0.022335 32O 1dxz 0.013092 0.055795 -0.002558 -0.044699 -0.020622 -0.000064 32O 1dyz -0.050299 -0.002974 0.001495 -0.015315 -0.031559 -0.041579 32O 1dx2y2 -0.016141 -0.052467 -0.012995 0.033835 -0.037877 0.014605 32O 1dxy -0.005025 -0.028965 0.010078 0.029502 0.051447 -0.055544 32O 2dz2 -0.003509 -0.006683 0.003567 0.000023 -0.002504 -0.026966 32O 2dxz 0.028709 -0.004403 0.001306 0.010683 0.005280 0.031658 32O 2dyz -0.039599 -0.006267 -0.005731 0.002967 0.017310 -0.014283 32O 2dx2y2 0.025767 0.022297 0.007123 -0.011618 0.018440 0.003636 32O 2dxy -0.010599 -0.008245 -0.003415 0.000085 -0.020023 0.010390 32O 1f0 -0.005961 0.013122 -0.005658 -0.013815 -0.011124 0.003198 32O 1f+1 -0.006533 -0.008389 -0.003546 0.008754 0.009782 0.007143 32O 1f-1 -0.056932 0.010297 -0.007728 -0.018788 -0.016668 -0.011018 32O 1f+2 0.013181 -0.005043 0.005251 0.002635 -0.007475 -0.017530 32O 1f-2 0.047947 0.020748 -0.003350 -0.009883 -0.015945 0.049806 32O 1f+3 0.010111 0.002601 0.002234 0.000839 0.010228 0.006097 32O 1f-3 -0.023474 -0.016692 0.001758 0.006378 -0.005887 -0.018071 33O 1s -0.000191 -0.004506 0.002229 0.004038 0.001597 -0.000921 33O 2s -0.000431 -0.017867 0.010397 0.016830 0.007011 -0.003099 33O 3s -0.005216 0.261598 -0.177038 -0.258803 -0.112035 0.035652 33O 4s 0.066258 -0.663739 0.513912 0.675401 0.294841 -0.047574 33O 5s 0.115807 -0.553480 0.307517 0.539840 0.191677 -0.022187 33O 1pz 0.025257 0.044330 -0.070372 -0.083197 -0.050384 0.004437 33O 1px 0.017696 -0.070768 0.033359 0.047602 0.010450 -0.001096 33O 1py -0.046030 0.027087 -0.002496 0.017543 0.029011 -0.008122 33O 2pz -0.068366 -0.328044 0.402472 0.490324 0.270859 -0.015556 33O 2px -0.111759 0.398663 -0.250166 -0.321096 -0.100349 -0.005552 33O 2py 0.194029 -0.149832 0.033039 -0.021185 -0.094001 0.024826 33O 3pz -0.002441 0.002395 0.125017 -0.020214 -0.003217 -0.100409 33O 3px -0.067197 0.129003 -0.216919 -0.195960 -0.077360 0.038677 33O 3py -0.001690 0.088783 -0.030846 -0.017594 0.037966 -0.083814 33O 1dz2 -0.116688 0.015831 0.042122 0.078342 0.082063 -0.007809 33O 1dxz 0.016094 0.031690 -0.129402 -0.152295 -0.117818 0.021035 33O 1dyz 0.090478 -0.091324 -0.035847 -0.037596 -0.070687 0.011499 33O 1dx2y2 0.014650 -0.097116 -0.048739 -0.049702 -0.076758 0.007398 33O 1dxy -0.114059 0.081933 0.130603 0.159612 0.182395 -0.022192 33O 2dz2 -0.058471 -0.053950 0.073249 0.099254 0.059436 -0.010654 33O 2dxz 0.001835 0.155022 -0.120164 -0.158557 -0.070258 0.014418 33O 2dyz 0.046740 -0.049090 0.019017 0.028033 0.001123 -0.007267 33O 2dx2y2 0.019723 -0.048495 0.063853 0.063989 0.029042 -0.002478 33O 2dxy -0.058832 0.057128 -0.035143 -0.038260 -0.007868 0.002771 33O 1f0 -0.248021 0.039442 -0.039520 -0.049485 -0.028182 0.021212 33O 1f+1 0.150921 0.058812 -0.234562 -0.328775 -0.267592 0.054891 33O 1f-1 0.059103 -0.065839 0.022671 0.013356 -0.017975 -0.008854 33O 1f+2 -0.055522 -0.176975 0.098111 0.146309 0.048351 -0.021135 33O 1f-2 -0.203861 0.168715 0.069962 0.093605 0.161931 -0.010214 33O 1f+3 -0.056222 -0.103601 0.007527 0.002696 -0.044868 0.006084 33O 1f-3 -0.106317 0.126923 0.112168 0.160214 0.204353 -0.036700 34O 1s 0.001361 0.005506 0.002468 -0.003182 0.000888 0.002198 34O 2s 0.005699 0.022408 0.011524 -0.013039 0.002888 0.009527 34O 3s -0.084651 -0.338253 -0.197500 0.196746 -0.030771 -0.149669 34O 4s 0.208643 0.891903 0.574268 -0.502254 0.026273 0.387592 34O 5s 0.064946 0.687035 0.391090 -0.424252 0.020572 0.286870 34O 1pz 0.034256 -0.021370 0.012945 -0.021630 0.017853 0.035730 34O 1px -0.023877 -0.114830 -0.067315 0.059391 0.000792 -0.042113 34O 1py 0.039595 0.019128 0.053569 -0.031898 0.008749 0.046471 34O 2pz -0.143431 0.097823 -0.049573 0.068150 -0.060821 -0.130408 34O 2px 0.136446 0.706299 0.456144 -0.379218 -0.019430 0.274455 34O 2py -0.174999 -0.175453 -0.273926 0.189621 -0.038529 -0.230149 34O 3pz -0.031425 -0.138896 -0.064416 0.046610 0.053950 0.017002 34O 3px 0.076675 0.201214 0.278806 -0.057649 0.070508 0.128100 34O 3py -0.046194 0.045203 0.006967 -0.108048 -0.055173 0.042768 34O 1dz2 -0.048766 -0.128870 0.049031 -0.016525 0.021357 0.072417 34O 1dxz -0.123610 0.079278 -0.168654 0.113383 -0.057397 -0.218977 34O 1dyz 0.028532 -0.038707 -0.016153 0.019297 0.004317 -0.012116 34O 1dx2y2 -0.032828 0.082587 0.053318 -0.037110 0.000522 0.021042 34O 1dxy -0.081974 0.014667 -0.143863 0.117532 -0.046142 -0.173498 34O 2dz2 -0.029763 -0.110172 -0.104726 0.078828 -0.010362 -0.070577 34O 2dxz -0.061565 0.038739 0.002321 -0.005731 -0.009069 -0.006087 34O 2dyz 0.022638 -0.002131 0.015470 -0.008344 0.001918 0.013748 34O 2dx2y2 0.016461 0.171299 0.096612 -0.079288 -0.002435 0.053668 34O 2dxy -0.084090 -0.141452 -0.107300 0.097015 -0.021728 -0.090264 34O 1f0 0.137820 -0.078412 0.123239 -0.102848 0.061992 0.186291 34O 1f+1 -0.159824 -0.274542 -0.035048 0.045048 0.003178 0.051004 34O 1f-1 0.118468 0.081195 0.024080 -0.030324 0.014775 0.008244 34O 1f+2 -0.154062 0.090013 -0.168590 0.119877 -0.071047 -0.230506 34O 1f-2 0.126593 -0.049219 0.017658 -0.015026 0.016192 0.033817 34O 1f+3 0.146829 -0.175024 -0.043997 0.060755 0.012404 -0.009284 34O 1f-3 0.109615 0.097598 0.266899 -0.231284 0.086794 0.314231 35O 1s 0.000499 0.004569 -0.002582 -0.004571 -0.001930 0.001120 35O 2s 0.001913 0.018339 -0.011736 -0.018736 -0.008087 0.003710 35O 3s -0.030316 -0.274684 0.199325 0.286245 0.125485 -0.041670 35O 4s 0.093877 0.727907 -0.586587 -0.759841 -0.332161 0.060868 35O 5s 0.114218 0.614467 -0.384703 -0.560202 -0.219735 -0.024319 35O 1pz 0.020508 0.000047 0.041356 0.042155 0.037524 -0.004766 35O 1px 0.008859 -0.068681 0.069126 0.094212 0.050233 -0.008456 35O 1py -0.032579 -0.062819 0.019200 0.009840 -0.019974 0.012456 35O 2pz -0.072654 0.068821 -0.209072 -0.236862 -0.176625 0.023578 35O 2px -0.007456 0.457716 -0.452703 -0.569085 -0.283789 0.019733 35O 2py 0.157865 0.358987 -0.166424 -0.157299 0.031907 -0.047944 35O 3pz -0.014798 -0.078077 0.023726 0.121910 0.029943 0.088094 35O 3px 0.026856 0.194237 -0.269001 -0.171646 -0.091322 0.053387 35O 3py 0.061272 -0.013987 -0.072350 -0.056147 -0.071666 0.105304 35O 1dz2 -0.049741 -0.004853 0.068837 0.064613 0.049152 -0.010048 35O 1dxz -0.072059 -0.046663 -0.075890 -0.107518 -0.112226 0.023349 35O 1dyz 0.015804 0.002678 -0.082844 -0.107675 -0.094456 0.011417 35O 1dx2y2 -0.085133 -0.019014 -0.141830 -0.177579 -0.173733 0.035044 35O 1dxy 0.052847 0.153941 0.082107 0.089431 0.151695 -0.025115 35O 2dz2 -0.019382 -0.089769 0.056383 0.073593 0.024592 -0.002084 35O 2dxz -0.027010 0.077361 -0.080042 -0.109811 -0.063599 0.016455 35O 2dyz -0.002561 0.043015 -0.020831 -0.038680 -0.015001 0.008957 35O 2dx2y2 -0.045241 0.054024 -0.086016 -0.100869 -0.062701 0.013550 35O 2dxy 0.063424 0.151761 -0.113633 -0.133691 -0.044867 0.004867 35O 1f0 -0.009446 0.007750 0.141367 0.198502 0.182204 -0.038766 35O 1f+1 -0.145680 -0.079018 0.107935 0.149933 0.086518 -0.014259 35O 1f-1 -0.107175 -0.096052 -0.018671 -0.004182 -0.055374 0.010887 35O 1f+2 -0.175528 0.001434 -0.065911 -0.100676 -0.091048 0.026188 35O 1f-2 0.004744 0.043330 -0.119416 -0.170945 -0.136018 0.039170 35O 1f+3 0.199787 0.114882 0.205633 0.278193 0.306663 -0.072222 35O 1f-3 0.037729 -0.263499 0.054806 0.073622 -0.060092 -0.008944 666 667 668 669 670 671 6.25523 6.25916 6.32978 6.33411 6.35675 6.36148 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000832 0.001450 -0.000209 -0.000196 -0.000463 -0.001250 0Cu 2s 0.001381 0.001774 -0.000382 -0.000135 -0.000838 -0.003472 0Cu 3s 0.013805 0.023014 -0.003528 -0.002948 -0.007783 -0.023111 0Cu 4s -0.026018 -0.035413 0.006865 0.003212 0.015326 0.059545 0Cu 5s 0.061998 0.035533 -0.018364 0.009767 -0.025727 -0.814582 0Cu 6s 0.148464 0.168498 0.000826 -0.039120 -0.015157 0.079416 0Cu 1pz 0.001452 0.001091 -0.000014 -0.000570 -0.000125 -0.000432 0Cu 1px -0.003943 -0.002307 -0.000159 0.000753 -0.000008 0.000244 0Cu 1py 0.002863 0.003640 0.000266 -0.001417 -0.000085 0.000770 0Cu 2pz -0.006469 -0.004825 -0.000859 0.002222 0.000510 0.002001 0Cu 2px 0.017663 0.010215 0.000363 -0.003224 0.000043 -0.001243 0Cu 2py -0.012225 -0.016117 -0.000960 0.005241 0.000241 -0.003340 0Cu 3pz 0.016912 0.011909 0.002154 -0.005897 -0.001051 -0.004775 0Cu 3px -0.046475 -0.025039 -0.001001 0.007458 -0.000127 0.002596 0Cu 3py 0.028860 0.039761 0.003066 -0.012588 -0.000181 0.007441 0Cu 1dz2 -0.005565 -0.010078 -0.000309 0.001259 0.000016 -0.002405 0Cu 1dxz -0.010163 -0.013497 0.004060 0.004928 0.000043 -0.007305 0Cu 1dyz 0.004760 -0.001319 0.003150 0.000764 0.000497 -0.000649 0Cu 1dx2y2 0.013746 0.018824 0.002973 -0.007839 -0.000203 0.006118 0Cu 1dxy -0.011928 -0.006975 0.000206 0.006869 0.000723 0.000578 0Cu 2dz2 0.013499 0.026128 0.002338 -0.002347 0.000301 0.002989 0Cu 2dxz 0.026404 0.035628 -0.013679 -0.014047 0.000280 0.013852 0Cu 2dyz -0.011304 0.005469 -0.009121 -0.001734 -0.001378 0.001139 0Cu 2dx2y2 -0.037220 -0.051288 -0.009478 0.022307 -0.000039 -0.009674 0Cu 2dxy 0.027902 0.014951 0.000103 -0.020602 -0.002641 0.000308 0Cu 3dz2 -0.017914 -0.049627 -0.017328 -0.001647 -0.004577 0.017435 0Cu 3dxz -0.049418 -0.069852 0.046262 0.034753 -0.003404 0.011477 0Cu 3dyz 0.016909 -0.019103 0.023479 -0.001756 -0.000212 0.002939 0Cu 3dx2y2 0.078785 0.105834 0.028837 -0.050263 0.004810 -0.026955 0Cu 3dxy -0.020164 0.004895 -0.005026 0.055310 0.008741 -0.012679 0Cu 4pz -0.074647 -0.065836 -0.044417 0.024796 0.003234 -0.081737 0Cu 4px 0.173444 0.113599 -0.008558 -0.018278 -0.002073 0.203605 0Cu 4py -0.192547 -0.235399 -0.013251 0.017207 -0.009282 0.007805 0Cu 4dz2 -0.138214 -0.187121 -0.058496 0.048015 0.002492 -0.254525 0Cu 4dxz -0.093550 -0.140385 0.037207 0.039012 -0.011361 -0.378663 0Cu 4dyz 0.011131 -0.035048 -0.040389 -0.007841 0.016032 -0.040054 0Cu 4dx2y2 -0.005076 0.050816 0.014565 0.002800 0.021787 0.500338 0Cu 4dxy -0.223583 -0.178469 -0.019544 0.103605 0.023706 0.130089 0Cu 1f0 0.001499 -0.001933 -0.025483 0.026259 0.001683 -0.016083 0Cu 1f+1 -0.006057 0.004334 0.003998 0.005874 0.000189 0.015136 0Cu 1f-1 -0.010293 0.003230 0.026697 0.052277 0.004313 0.000527 0Cu 1f+2 -0.012981 0.003542 -0.048065 -0.002249 -0.000212 0.025199 0Cu 1f-2 -0.007817 0.004346 -0.015211 0.032101 0.002898 0.008622 0Cu 1f+3 -0.007439 0.001785 0.030254 -0.010275 -0.000684 0.027074 0Cu 1f-3 -0.004479 0.007591 -0.004807 0.002783 -0.000805 0.015999 1Cu 1s 0.000779 -0.001484 0.000211 0.000193 0.000560 -0.001212 1Cu 2s 0.001311 -0.001823 0.000394 0.000121 0.001097 -0.003391 1Cu 3s 0.012966 -0.023565 0.003564 0.002885 0.009553 -0.022449 1Cu 4s -0.024677 0.036375 -0.007026 -0.002995 -0.019824 0.058140 1Cu 5s 0.061919 -0.036934 0.021339 -0.012653 0.080892 -0.814292 1Cu 6s 0.141168 -0.174313 -0.002150 0.039808 0.008886 0.081847 1Cu 1pz -0.001352 0.001114 0.000666 -0.000387 -0.000148 0.000388 1Cu 1px 0.003836 -0.002485 0.000099 0.000651 -0.000060 -0.000188 1Cu 1py -0.002648 0.003790 0.000064 -0.000704 0.000066 -0.000745 1Cu 2pz 0.006026 -0.004940 -0.003617 0.001493 0.000622 -0.001782 1Cu 2px -0.017182 0.011007 -0.000681 -0.002800 0.000255 0.000929 1Cu 2py 0.011318 -0.016737 -0.000161 0.002345 -0.000401 0.003216 1Cu 3pz -0.015845 0.012315 0.007687 -0.004487 -0.001354 0.004068 1Cu 3px 0.045243 -0.027111 0.001062 0.006556 -0.000637 -0.001331 1Cu 3py -0.026834 0.041079 0.001596 -0.006731 0.001247 -0.007041 1Cu 1dz2 -0.005272 0.010296 0.000815 -0.001062 0.000107 -0.002034 1Cu 1dxz -0.009492 0.013620 -0.004880 -0.005046 0.000491 -0.007069 1Cu 1dyz 0.004472 0.001086 -0.003346 -0.000669 -0.000467 -0.000681 1Cu 1dx2y2 0.013148 -0.019476 -0.003392 0.008119 -0.000212 0.005629 1Cu 1dxy -0.011632 0.007335 0.000123 -0.007762 -0.000940 0.000364 1Cu 2dz2 0.012735 -0.026686 -0.003580 0.001869 -0.000444 0.002046 1Cu 2dxz 0.024760 -0.036066 0.015810 0.014402 -0.001356 0.013186 1Cu 2dyz -0.010660 -0.004986 0.009685 0.001588 0.001428 0.001320 1Cu 2dx2y2 -0.035638 0.053132 0.010584 -0.023052 0.000709 -0.008367 1Cu 2dxy 0.027338 -0.015839 -0.000870 0.022961 0.003146 0.000996 1Cu 3dz2 -0.016047 0.049964 0.019087 0.002338 0.003753 0.019156 1Cu 3dxz -0.046823 0.071178 -0.049421 -0.035414 0.003322 0.013170 1Cu 3dyz 0.016457 0.018004 -0.024132 0.001802 -0.000455 0.002572 1Cu 3dx2y2 0.075285 -0.109537 -0.030661 0.051402 -0.003575 -0.029607 1Cu 3dxy -0.020426 -0.004443 0.005991 -0.058895 -0.009185 -0.014504 1Cu 4pz 0.069188 -0.067461 -0.052227 0.023144 -0.002229 0.085985 1Cu 4px -0.168034 0.121789 -0.010731 -0.017110 0.011553 -0.209751 1Cu 4py 0.181666 -0.241839 -0.010960 0.007743 -0.011468 -0.010610 1Cu 4dz2 -0.134774 0.196166 0.060385 -0.048909 0.013690 -0.250623 1Cu 4dxz -0.086653 0.142410 -0.036528 -0.039089 0.036029 -0.374399 1Cu 4dyz 0.002582 0.042142 0.039187 0.004951 -0.014567 -0.042848 1Cu 4dx2y2 -0.004592 -0.052762 -0.017165 -0.000565 -0.053923 0.489896 1Cu 4dxy -0.218821 0.189839 0.021257 -0.104186 -0.032124 0.125309 1Cu 1f0 -0.001716 -0.001753 -0.024854 0.025558 0.000659 0.015399 1Cu 1f+1 0.006017 0.003983 0.003127 0.005630 0.001203 -0.014650 1Cu 1f-1 0.009966 0.002877 0.025920 0.049898 0.004127 -0.000173 1Cu 1f+2 0.012379 0.002930 -0.045749 -0.001510 0.001578 -0.024235 1Cu 1f-2 0.007454 0.004001 -0.013954 0.030497 0.003408 -0.008265 1Cu 1f+3 0.007247 0.001476 0.028963 -0.009694 0.001282 -0.025925 1Cu 1f-3 0.004390 0.007188 -0.004797 0.001751 0.000328 -0.015522 2C 1s 0.000868 0.000745 0.001341 0.000422 0.000175 -0.001860 2C 2s 0.001229 0.001791 0.005427 0.004754 0.000647 -0.005394 2C 3s 0.012704 -0.023595 -0.132856 -0.129075 -0.009466 0.052577 2C 4s -0.098274 0.108673 0.668372 0.641082 0.041109 -0.204896 2C 5s 0.122096 0.092911 -0.581421 -0.505697 -0.042090 0.391808 2C 1pz 0.000027 -0.009508 -0.025831 -0.037247 -0.002735 0.025556 2C 1px -0.002100 0.000430 -0.001108 -0.008266 -0.002865 0.003176 2C 1py -0.005625 -0.007505 -0.031976 -0.016392 -0.002979 0.017744 2C 2pz -0.067504 0.069056 0.310618 0.339575 0.024205 -0.091138 2C 2px 0.026988 -0.011941 0.019379 0.067543 0.001502 0.010955 2C 2py 0.028713 0.069171 0.361721 0.172231 0.010114 -0.079063 2C 3pz 0.028853 0.034365 -0.048828 -0.078812 -0.005904 0.050209 2C 3px 0.009427 0.007011 0.002961 -0.015712 0.000281 0.004034 2C 3py -0.018340 0.006653 -0.095231 -0.031953 -0.004862 0.060657 2C 1dz2 -0.002363 0.001099 0.004417 -0.012675 -0.000059 0.015352 2C 1dxz 0.003314 -0.002255 0.003612 -0.009565 -0.004631 0.009770 2C 1dyz -0.004512 -0.004070 -0.006727 -0.000110 -0.001025 0.016652 2C 1dx2y2 0.002489 0.004235 0.005738 0.005443 0.000630 -0.009747 2C 1dxy -0.001152 0.000495 -0.000071 0.003469 -0.001159 0.000708 2C 2dz2 -0.017571 0.039017 0.101062 0.109683 -0.004281 -0.058400 2C 2dxz 0.027055 0.018299 0.079657 0.062660 0.019791 -0.039656 2C 2dyz -0.014228 0.006496 0.104087 0.077842 0.013418 -0.002028 2C 2dx2y2 -0.003972 -0.017958 -0.085605 -0.025868 0.007065 0.023644 2C 2dxy -0.004097 -0.015982 -0.009035 0.023382 -0.007158 0.007174 2C 1f0 -0.007730 0.005994 -0.000831 -0.000957 -0.013892 0.005114 2C 1f+1 0.000409 -0.011876 -0.011845 -0.011287 0.010188 0.023285 2C 1f-1 -0.004670 0.003642 0.030189 0.031821 0.015406 -0.011356 2C 1f+2 0.007874 0.006230 0.003130 0.000587 0.008448 -0.012420 2C 1f-2 -0.001535 -0.003825 0.010965 0.021283 -0.016943 -0.007192 2C 1f+3 0.006020 0.006094 0.009598 -0.001787 -0.022579 -0.004253 2C 1f-3 -0.010034 -0.012466 -0.019809 -0.005149 -0.006868 0.018350 3C 1s 0.000236 -0.000504 0.000605 -0.001259 -0.000105 -0.002036 3C 2s 0.000431 -0.001938 0.005030 -0.005046 -0.000430 -0.005649 3C 3s 0.023006 0.043864 -0.128020 0.123274 0.011230 0.052178 3C 4s -0.145015 -0.203809 0.631001 -0.618061 -0.050031 -0.197821 3C 5s -0.117329 -0.046323 -0.483937 0.563227 0.039985 0.363936 3C 1pz 0.002005 0.008365 -0.015157 0.028140 0.002375 0.018180 3C 1px 0.003212 0.002807 -0.012680 0.015172 -0.001094 0.012211 3C 1py 0.002466 -0.010588 0.037843 -0.021981 -0.002583 -0.024030 3C 2pz -0.074047 -0.071268 0.158588 -0.318919 -0.005760 -0.094647 3C 2px -0.091791 -0.042032 0.122004 -0.168004 -0.008934 -0.071236 3C 2py 0.061005 0.067957 -0.333343 0.272493 0.030493 0.072841 3C 3pz -0.010470 0.005833 -0.029166 0.085121 0.004922 0.061720 3C 3px -0.019125 0.012658 -0.025089 0.033998 -0.000646 0.033837 3C 3py 0.056514 0.050060 0.072561 -0.047161 -0.003989 -0.034525 3C 1dz2 0.002637 0.001890 0.001850 0.006603 0.000041 -0.000540 3C 1dxz -0.004856 -0.001686 -0.006191 0.004184 -0.000687 0.008545 3C 1dyz 0.002250 -0.002409 -0.001469 -0.005978 0.000239 -0.014562 3C 1dx2y2 0.006737 -0.008861 0.014205 0.006367 -0.003195 -0.015940 3C 1dxy 0.007406 0.000787 0.005545 -0.002988 0.003084 -0.010875 3C 2dz2 -0.003284 0.002817 -0.040918 -0.007613 0.007768 0.002190 3C 2dxz -0.024730 -0.010696 0.025647 -0.072775 -0.012781 -0.017695 3C 2dyz 0.019189 0.001819 -0.063319 0.074249 0.016373 -0.003574 3C 2dx2y2 0.014995 0.040258 -0.119059 0.125700 0.003958 0.075866 3C 2dxy 0.040341 0.010745 -0.061175 0.071603 -0.013695 0.023860 3C 1f0 0.004870 0.010782 -0.024868 0.024880 0.017908 0.019914 3C 1f+1 0.000184 0.001988 -0.006714 0.021236 -0.015598 0.018108 3C 1f-1 -0.002227 -0.003922 0.004510 0.003111 -0.012998 -0.002005 3C 1f+2 -0.004008 0.005361 -0.027764 0.019878 -0.011210 0.006755 3C 1f-2 0.009045 0.000225 -0.001698 -0.000845 0.017097 -0.008296 3C 1f+3 -0.008555 0.001260 0.004055 -0.004426 0.015469 0.011781 3C 1f-3 0.001419 -0.014134 0.011851 -0.005745 0.000576 -0.020597 4C 1s -0.005840 -0.011840 -0.044369 -0.051707 -0.005946 0.047930 4C 2s -0.008860 -0.017981 -0.067814 -0.079094 -0.008864 0.071951 4C 3s 0.010380 0.071700 0.251072 0.280401 0.021198 -0.065204 4C 4s 0.192626 0.161417 0.964812 1.232459 0.181773 -1.947540 4C 5s -0.014191 -0.070070 0.130597 0.030847 -0.006582 0.150619 4C 1pz 0.025850 0.027091 0.088072 0.115464 0.014462 -0.108123 4C 1px -0.025089 -0.003533 0.014958 0.025217 0.001312 -0.028429 4C 1py 0.010728 0.015956 0.063106 0.075924 0.008397 -0.073527 4C 2pz 0.063957 0.240553 0.930354 0.868383 0.126423 -0.814122 4C 2px -0.052309 -0.027736 0.225184 0.210621 -0.077334 -0.168095 4C 2py -0.049023 0.087194 0.547919 0.698133 0.046455 -0.586085 4C 3pz 0.114170 0.122223 -0.253591 -0.276564 -0.032158 0.280387 4C 3px -0.057977 0.067787 -0.028576 -0.044420 0.016299 0.012158 4C 3py 0.092501 0.079214 -0.107668 -0.215091 -0.009682 0.170084 4C 1dz2 0.009063 -0.011483 -0.086032 -0.155214 -0.020609 0.125425 4C 1dxz -0.039161 -0.051963 -0.176044 -0.223585 -0.018871 0.210349 4C 1dyz 0.003943 0.009033 0.018597 0.048860 0.017051 -0.047604 4C 1dx2y2 0.055474 0.070507 0.304034 0.328286 0.056217 -0.326627 4C 1dxy -0.014377 0.036217 0.144682 0.167582 -0.011316 -0.174211 4C 2dz2 -0.037660 0.011323 -0.224120 -0.134093 0.008413 0.065264 4C 2dxz 0.052041 -0.049694 -0.198412 -0.145378 -0.050851 0.187221 4C 2dyz 0.055880 -0.006176 -0.074985 -0.110384 -0.003758 -0.055252 4C 2dx2y2 0.018574 0.066872 0.224521 0.297759 0.024263 -0.277705 4C 2dxy 0.037235 -0.027458 0.088977 0.116313 -0.000469 -0.137645 4C 1f0 -0.029414 -0.032748 -0.090096 -0.067788 -0.062925 0.093904 4C 1f+1 -0.029159 -0.055976 -0.192359 -0.160165 0.025177 0.213806 4C 1f-1 0.003859 -0.008799 -0.027191 -0.042744 0.028489 0.055726 4C 1f+2 0.035069 0.054003 0.137302 0.146847 0.051397 -0.175134 4C 1f-2 0.000349 0.020030 0.027658 -0.033034 -0.035292 0.008409 4C 1f+3 -0.034225 -0.001736 -0.018154 0.057427 -0.051144 -0.037524 4C 1f-3 -0.000795 -0.017651 -0.099652 -0.202716 -0.033914 0.180812 5C 1s -0.007762 0.014221 -0.052477 0.041510 0.002810 0.048547 5C 2s -0.011332 0.021405 -0.080036 0.063610 0.004122 0.073001 5C 3s -0.004149 -0.082151 0.279836 -0.243262 -0.023494 -0.072309 5C 4s 0.351526 -0.222193 1.242466 -0.879423 -0.021160 -1.943373 5C 5s -0.201618 0.047070 0.021888 -0.111114 -0.013480 0.153289 5C 1pz 0.001934 -0.011516 0.066924 -0.055234 -0.003836 -0.067376 5C 1px 0.039115 -0.027380 0.046959 -0.030622 -0.003649 -0.042104 5C 1py -0.022398 0.026100 -0.115420 0.082952 0.005357 0.110098 5C 2pz 0.037482 -0.104052 0.623855 -0.451214 -0.018788 -0.509601 5C 2px 0.046853 -0.351976 0.342494 -0.217853 -0.048387 -0.296650 5C 2py 0.042399 0.172443 -0.900262 0.892506 0.040501 0.839804 5C 3pz -0.188842 -0.087277 -0.177057 0.097792 -0.005092 0.124809 5C 3px -0.008770 -0.121267 -0.121527 0.120786 0.040290 0.102486 5C 3py 0.224410 0.121618 0.247955 -0.253464 0.000224 -0.243876 5C 1dz2 -0.023226 0.057104 -0.182625 0.177289 0.024702 0.202173 5C 1dxz -0.025812 0.034873 -0.211367 0.193317 -0.015162 0.212168 5C 1dyz -0.018940 0.031551 -0.136548 0.084550 0.006032 0.132426 5C 1dx2y2 0.072647 -0.093501 0.331157 -0.229742 -0.019706 -0.301122 5C 1dxy -0.017822 -0.008769 0.106334 -0.082660 -0.023183 -0.103811 5C 2dz2 -0.005936 0.030131 -0.156219 0.040899 -0.001232 0.176496 5C 2dxz -0.061204 0.019123 -0.215375 0.156090 0.010517 0.160869 5C 2dyz -0.072690 -0.018236 0.023960 0.007877 -0.009608 0.132739 5C 2dx2y2 -0.064295 -0.109297 0.241599 -0.285080 -0.016714 -0.239789 5C 2dxy 0.033377 0.055444 0.145766 -0.164327 0.005280 -0.073248 5C 1f0 -0.007513 0.017659 -0.083975 0.028982 0.050531 0.070761 5C 1f+1 -0.052561 0.070058 -0.161705 0.049639 -0.035915 0.127773 5C 1f-1 -0.011673 0.005836 0.002824 -0.012606 -0.029994 -0.012163 5C 1f+2 0.025344 -0.011333 0.050670 0.025973 -0.022015 -0.025373 5C 1f-2 0.032653 -0.028719 0.142272 -0.116025 0.024909 -0.159070 5C 1f+3 -0.015591 0.067757 -0.156435 0.116107 0.070670 0.190466 5C 1f-3 0.022836 -0.031453 0.149428 -0.186511 0.016627 -0.199525 6C 1s -0.008233 -0.013874 0.052710 -0.041307 -0.006157 0.048287 6C 2s -0.012052 -0.020906 0.080396 -0.063291 -0.009176 0.072625 6C 3s -0.001165 0.081305 -0.280228 0.243055 0.030303 -0.071302 6C 4s 0.358872 0.212490 -1.252714 0.869754 0.145279 -1.937158 6C 5s -0.198953 -0.034226 -0.023585 0.112044 -0.005759 0.151360 6C 1pz -0.002652 -0.011967 0.068496 -0.056066 -0.007656 0.068271 6C 1px -0.038679 -0.023801 0.043060 -0.027099 -0.005639 0.038106 6C 1py 0.023289 0.025464 -0.116685 0.082998 0.012542 -0.110358 6C 2pz -0.047923 -0.107183 0.635409 -0.455988 -0.047603 0.514776 6C 2px -0.046677 -0.341304 0.321358 -0.199520 -0.066683 0.274015 6C 2py -0.031278 0.176522 -0.909588 0.893045 0.118102 -0.838432 6C 3pz 0.183649 -0.101193 -0.179681 0.100963 -0.013416 -0.129113 6C 3px 0.007142 -0.123448 -0.119125 0.119401 0.040341 -0.097738 6C 3py -0.219400 0.141020 0.250113 -0.256170 -0.012854 0.248295 6C 1dz2 -0.024457 -0.055305 0.181578 -0.175990 -0.043736 0.199415 6C 1dxz -0.027730 -0.034686 0.214715 -0.191937 -0.001382 0.212967 6C 1dyz -0.020728 -0.031572 0.139753 -0.086209 -0.012116 0.133517 6C 1dx2y2 0.074992 0.089325 -0.329514 0.226424 0.035457 -0.297652 6C 1dxy -0.016044 0.011247 -0.111877 0.087653 0.030330 -0.106296 6C 2dz2 -0.005416 -0.030182 0.159157 -0.041541 -0.003333 0.176312 6C 2dxz -0.064062 -0.016754 0.214472 -0.154846 -0.021156 0.159943 6C 2dyz -0.072759 0.020679 -0.024960 -0.006151 -0.001672 0.133800 6C 2dx2y2 -0.060103 0.112990 -0.244345 0.283855 0.045081 -0.235968 6C 2dxy 0.034622 -0.057251 -0.145425 0.164572 0.003858 -0.077138 6C 1f0 0.009092 0.018160 -0.085072 0.032327 0.050841 -0.069289 6C 1f+1 0.054833 0.067475 -0.162057 0.046905 -0.038395 -0.129323 6C 1f-1 0.012381 0.005726 0.000897 -0.013057 -0.033722 0.010361 6C 1f+2 -0.026733 -0.011010 0.050983 0.024456 -0.015025 0.026241 6C 1f-2 -0.034379 -0.028128 0.146710 -0.115870 0.013999 0.160612 6C 1f+3 0.016610 0.066176 -0.154569 0.117540 0.084684 -0.184212 6C 1f-3 -0.024031 -0.030821 0.150026 -0.183513 -0.005770 0.200239 7C 1s -0.004936 0.011906 0.044096 0.051656 0.002513 0.048184 7C 2s -0.007467 0.018090 0.067420 0.079011 0.003687 0.072341 7C 3s 0.004145 -0.072745 -0.251548 -0.279908 -0.015723 -0.067464 7C 4s 0.182454 -0.159101 -0.950273 -1.231389 -0.046618 -1.949905 7C 5s -0.012115 0.063960 -0.131886 -0.028516 -0.011801 0.150303 7C 1pz -0.023918 0.028022 0.088620 0.116574 0.007270 0.109919 7C 1px 0.025427 -0.005035 0.011532 0.021219 -0.000821 0.024938 7C 1py -0.009412 0.016021 0.062042 0.074911 0.004221 0.073178 7C 2pz -0.046409 0.239900 0.931941 0.879459 0.050189 0.826644 7C 2px 0.050540 -0.033806 0.201762 0.180998 -0.097168 0.145217 7C 2py 0.058904 0.081760 0.538942 0.690441 0.009863 0.583276 7C 3pz -0.109317 0.136285 -0.254738 -0.278840 -0.018690 -0.282920 7C 3px 0.056434 0.067852 -0.025941 -0.043403 0.018628 -0.009869 7C 3py -0.089739 0.089742 -0.106849 -0.214808 -0.015953 -0.171093 7C 1dz2 0.010918 0.010494 0.082317 0.151507 0.017245 0.124369 7C 1dxz -0.035478 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1py 0.001072 -0.001563 -0.014794 -0.007885 -0.014782 -0.009032 33O 2pz -0.075373 0.103764 0.405948 0.487149 0.032878 0.515181 33O 2px 0.055872 -0.178914 -0.477691 -0.520298 -0.057450 -0.631553 33O 2py -0.003489 0.021814 0.077129 0.046056 0.029159 0.058574 33O 3pz -0.072546 -0.100620 0.047188 0.114138 0.040223 -0.006106 33O 3px 0.067693 0.033559 -0.123432 -0.140734 0.000345 -0.072526 33O 3py -0.066581 -0.094362 0.002874 0.028651 -0.082016 -0.039748 33O 1dz2 0.003699 0.005412 0.126742 0.022235 0.220316 0.070001 33O 1dxz 0.012811 -0.066862 -0.072630 -0.197891 0.161360 -0.155993 33O 1dyz 0.010856 0.042667 0.048705 0.097065 -0.079986 0.044790 33O 1dx2y2 -0.023426 -0.026228 0.119000 -0.027274 0.246036 0.027557 33O 1dxy -0.003679 0.012198 -0.066335 -0.004668 -0.070485 -0.057558 33O 2dz2 -0.002705 0.002964 -0.059935 0.041001 -0.100323 -0.008903 33O 2dxz 0.039512 -0.037597 -0.211095 -0.180219 -0.124052 -0.215051 33O 2dyz -0.009896 -0.004236 0.003364 -0.051714 0.029421 -0.009572 33O 2dx2y2 -0.011745 0.057276 0.078320 0.184350 -0.138654 0.168953 33O 2dxy 0.005718 -0.025730 -0.015405 -0.026119 0.065260 -0.005398 33O 1f0 0.029990 -0.046776 -0.122654 -0.022951 -0.010662 -0.077031 33O 1f+1 0.040842 -0.033063 -0.165254 -0.232053 -0.059844 -0.174848 33O 1f-1 -0.009438 -0.008267 0.004039 -0.020080 -0.008155 -0.017619 33O 1f+2 -0.040334 0.057805 0.181662 0.225380 0.010847 0.213100 33O 1f-2 0.014117 -0.028085 -0.095796 -0.053611 0.035720 -0.062920 33O 1f+3 -0.007879 0.021887 0.029074 0.085514 -0.022540 0.076497 33O 1f-3 -0.007804 -0.033197 -0.074236 -0.075046 0.041886 -0.057047 34O 1s -0.001181 -0.001021 0.004169 -0.003266 -0.000532 0.003878 34O 2s -0.004932 -0.005300 0.019066 -0.014810 -0.002480 0.018166 34O 3s 0.078564 0.106942 -0.343825 0.264273 0.045407 -0.342462 34O 4s -0.193876 -0.326198 1.009761 -0.779973 -0.135335 1.026713 34O 5s 0.089458 -0.338608 0.182120 -0.106613 -0.062465 0.457801 34O 1pz 0.004119 -0.009219 0.000725 0.005385 0.017228 0.005864 34O 1px 0.022298 0.030048 -0.084350 0.064508 0.014034 -0.091522 34O 1py -0.004483 -0.008835 0.025024 -0.017022 0.009755 0.019423 34O 2pz -0.007249 0.039051 -0.033559 -0.003580 -0.032959 -0.050420 34O 2px -0.125043 -0.280198 0.699678 -0.530822 -0.102349 0.771892 34O 2py 0.019848 0.071861 -0.154538 0.104719 -0.004237 -0.141979 34O 3pz -0.027092 0.033971 -0.018621 0.001013 0.095272 -0.022710 34O 3px -0.049267 -0.030097 0.145274 -0.115743 0.014257 0.072342 34O 3py 0.127974 -0.124019 -0.034046 0.006796 0.032564 0.031260 34O 1dz2 0.008805 0.074694 0.019412 0.132217 0.358658 -0.058128 34O 1dxz 0.007824 -0.015596 0.030563 -0.038964 0.015082 0.040342 34O 1dyz 0.000066 0.016261 -0.079889 0.004476 -0.139319 -0.005108 34O 1dx2y2 -0.032775 -0.011969 0.153820 -0.048334 0.182421 0.109348 34O 1dxy 0.003563 0.033105 -0.169230 0.084245 -0.042951 -0.127836 34O 2dz2 0.034394 0.020374 -0.184266 0.044633 -0.193791 -0.136893 34O 2dxz 0.006156 0.025017 -0.057370 0.014448 0.014877 -0.055130 34O 2dyz -0.006393 -0.013003 0.071342 -0.008228 0.076900 0.019480 34O 2dx2y2 -0.038877 -0.085242 0.182773 -0.194697 -0.134491 0.224024 34O 2dxy 0.020333 0.033422 -0.024352 0.020220 0.059170 -0.030960 34O 1f0 -0.005109 -0.017439 0.012604 0.035392 -0.022253 0.015248 34O 1f+1 0.063027 0.058180 -0.210040 0.104463 -0.026892 -0.163699 34O 1f-1 -0.019929 -0.017822 0.058850 -0.023209 -0.001297 0.041797 34O 1f+2 -0.001856 0.015940 0.023361 -0.059566 0.026309 0.020165 34O 1f-2 -0.003250 -0.034957 0.067769 -0.003204 -0.004174 0.035239 34O 1f+3 0.036451 0.059330 -0.159115 0.188289 0.032975 -0.189011 34O 1f-3 -0.038184 -0.062106 0.204690 -0.153815 -0.069841 0.165973 35O 1s 0.000296 -0.000003 0.003791 0.004593 -0.000059 0.004063 35O 2s 0.000661 0.000984 0.016993 0.020506 -0.000096 0.018924 35O 3s 0.003952 -0.035411 -0.302351 -0.361727 0.000058 -0.353210 35O 4s -0.056507 0.115145 0.899734 1.062744 -0.008535 1.048544 35O 5s -0.010747 0.012603 0.209453 0.216842 -0.052419 0.478934 35O 1pz -0.000771 -0.003678 -0.011593 -0.013570 -0.010913 -0.009685 35O 1px -0.000227 -0.012964 -0.063482 -0.076670 -0.005334 -0.086607 35O 1py 0.006025 -0.008660 -0.033869 -0.039726 0.017517 -0.039449 35O 2pz 0.003726 0.016662 0.066946 0.078394 0.017486 0.064429 35O 2px -0.047129 0.115549 0.553838 0.657780 0.004728 0.723317 35O 2py -0.046136 0.067316 0.270830 0.301553 -0.040993 0.320840 35O 3pz 0.129540 -0.096112 -0.011418 0.046874 -0.030018 0.015817 35O 3px 0.111100 -0.080754 0.152738 0.193134 -0.043034 0.139152 35O 3py 0.028375 0.027064 0.084271 0.042754 0.085940 0.039147 35O 1dz2 -0.020110 0.017418 0.068521 -0.128183 -0.334311 -0.068849 35O 1dxz -0.027717 0.004047 0.085385 0.091776 -0.066351 0.086043 35O 1dyz 0.031346 0.009466 -0.002659 0.129120 0.206986 0.044425 35O 1dx2y2 0.013256 0.016824 0.074120 0.041595 -0.130118 0.054796 35O 1dxy -0.043948 0.053238 0.182582 0.089478 -0.133435 0.120317 35O 2dz2 0.023858 -0.046667 -0.196569 -0.093053 0.195076 -0.141379 35O 2dxz 0.029688 -0.009484 -0.008436 0.022924 0.024601 0.004280 35O 2dyz -0.009705 -0.012604 0.017574 -0.057503 -0.128438 -0.012377 35O 2dx2y2 0.002480 0.018221 0.099455 0.183787 0.061378 0.175694 35O 2dxy -0.003137 0.019788 0.098739 0.163956 0.099625 0.157825 35O 1f0 -0.019266 0.002264 -0.078445 -0.102660 0.023729 -0.074307 35O 1f+1 0.019466 -0.049099 -0.171790 -0.129692 0.030885 -0.152929 35O 1f-1 0.024067 -0.031613 -0.106781 -0.083410 -0.004801 -0.097396 35O 1f+2 0.026598 -0.007630 0.060816 0.142460 0.008720 0.087635 35O 1f-2 0.016087 -0.005923 0.064662 0.059624 -0.027006 0.051410 35O 1f+3 -0.053096 0.018647 0.020301 -0.053242 0.035022 -0.049392 35O 1f-3 0.003432 -0.040364 -0.173976 -0.247461 -0.052982 -0.220714 672 673 674 675 676 677 6.38690 6.40962 6.41303 6.42853 6.43519 6.43639 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000256 0.000228 -0.000220 0.000405 0.000809 0.000110 0Cu 2s 0.000462 0.000512 -0.000393 0.000627 0.001395 0.000166 0Cu 3s 0.004310 0.004004 -0.003689 0.006640 0.013503 0.001790 0Cu 4s -0.008307 -0.008904 0.007475 -0.011046 -0.025456 -0.002316 0Cu 5s 0.025613 0.072185 -0.077747 0.023968 0.084098 -0.131088 0Cu 6s 0.005622 -0.008224 0.040812 0.070731 0.027291 0.063738 0Cu 1pz -0.000675 -0.010527 -0.004615 -0.002242 0.004988 -0.006183 0Cu 1px -0.000226 -0.004319 0.001392 -0.001690 0.001661 -0.003890 0Cu 1py -0.000796 0.003720 -0.012384 0.001899 0.000253 0.005805 0Cu 2pz 0.002989 0.046247 0.020175 0.009309 -0.021134 0.027039 0Cu 2px 0.001038 0.019022 -0.006184 0.007232 -0.007107 0.017176 0Cu 2py 0.003568 -0.016273 0.054388 -0.007732 -0.000745 -0.025074 0Cu 3pz -0.005528 -0.108249 -0.046385 -0.018646 0.046100 -0.065585 0Cu 3px -0.002361 -0.044857 0.015153 -0.016710 0.016005 -0.043900 0Cu 3py -0.008962 0.037328 -0.127851 0.014956 -0.001184 0.057955 0Cu 1dz2 -0.005352 0.017214 0.007147 -0.033402 0.003188 -0.007750 0Cu 1dxz -0.007638 -0.023325 -0.007507 -0.001654 -0.029021 0.001161 0Cu 1dyz -0.026744 0.000983 0.010033 0.012297 0.018160 -0.002347 0Cu 1dx2y2 -0.005390 -0.010898 0.007848 -0.002670 -0.013890 0.003804 0Cu 1dxy -0.014073 0.009053 -0.023515 -0.015481 -0.003810 -0.012414 0Cu 2dz2 0.018072 -0.042934 -0.017993 0.091356 -0.004882 0.021472 0Cu 2dxz 0.018258 0.057338 0.018113 0.007678 0.075375 -0.000656 0Cu 2dyz 0.077427 -0.005931 -0.026083 -0.032862 -0.048308 0.007629 0Cu 2dx2y2 0.014570 0.025672 -0.018907 0.008715 0.036596 -0.007788 0Cu 2dxy 0.039077 -0.023598 0.056734 0.039640 0.009990 0.030767 0Cu 3dz2 -0.042805 0.054185 0.022414 -0.168777 -0.019266 -0.039125 0Cu 3dxz -0.021347 -0.070357 -0.018825 -0.034351 -0.110693 -0.012844 0Cu 3dyz -0.141542 0.021089 0.036747 0.048506 0.071464 -0.021633 0Cu 3dx2y2 -0.022202 -0.025601 0.020905 -0.020593 -0.058461 -0.000002 0Cu 3dxy -0.065615 0.033264 -0.065529 -0.055827 -0.018764 -0.036679 0Cu 4pz -0.080869 0.023310 0.013168 0.090898 -0.240352 0.219014 0Cu 4px -0.019342 0.001918 -0.005454 0.084364 -0.084449 0.212433 0Cu 4py 0.000362 -0.002717 0.073047 -0.116207 -0.001546 -0.217974 0Cu 4dz2 -0.101312 0.107986 0.024204 -0.033852 0.165704 -0.030879 0Cu 4dxz -0.019272 -0.055206 -0.028890 0.052461 -0.180599 -0.013185 0Cu 4dyz -0.362874 0.134345 0.074542 0.113880 0.057877 0.084200 0Cu 4dx2y2 -0.061122 -0.042471 0.063121 0.193912 -0.049036 0.226070 0Cu 4dxy -0.154340 0.049580 0.009282 -0.053081 -0.029133 -0.047450 0Cu 1f0 0.011360 0.037096 -0.020619 -0.027361 0.010322 0.005658 0Cu 1f+1 -0.001467 0.023000 0.002683 -0.008432 0.025681 0.003944 0Cu 1f-1 -0.004523 -0.022080 -0.044729 -0.000265 -0.015189 -0.002923 0Cu 1f+2 0.009403 0.026178 -0.010855 -0.008282 -0.001335 -0.001054 0Cu 1f-2 -0.017910 0.003300 -0.017585 -0.005954 -0.008307 -0.002913 0Cu 1f+3 -0.004773 -0.015560 -0.006151 -0.012828 -0.013143 -0.005103 0Cu 1f-3 0.012224 -0.001760 0.021728 0.001795 0.006517 -0.002373 1Cu 1s 0.000278 0.000278 -0.000193 -0.000453 -0.000806 -0.000212 1Cu 2s 0.000507 0.000596 -0.000331 -0.000719 -0.001390 -0.000417 1Cu 3s 0.004682 0.004836 -0.003221 -0.007469 -0.013446 -0.003629 1Cu 4s -0.009104 -0.010492 0.006482 0.012723 0.025100 0.008153 1Cu 5s 0.029199 0.074832 -0.072488 -0.032722 -0.043129 -0.160399 1Cu 6s 0.006925 -0.012830 0.050149 -0.068866 -0.041961 0.051144 1Cu 1pz 0.000797 0.010667 0.004767 -0.002476 0.002633 0.007788 1Cu 1px 0.000313 0.004295 -0.001436 -0.002100 0.000136 0.004376 1Cu 1py 0.000806 -0.003794 0.012743 0.003016 0.002611 -0.005202 1Cu 2pz -0.003470 -0.046801 -0.020790 0.010354 -0.010915 -0.033795 1Cu 2px -0.001404 -0.018883 0.006372 0.009056 -0.000407 -0.019246 1Cu 2py -0.003608 0.016593 -0.055910 -0.012662 -0.011003 0.022643 1Cu 3pz 0.006506 0.109806 0.047732 -0.020846 0.021051 0.079949 1Cu 3px 0.003244 0.044494 -0.015573 -0.021060 -0.000978 0.048452 1Cu 3py 0.009061 -0.038301 0.131920 0.026441 0.022769 -0.054070 1Cu 1dz2 -0.004545 0.019530 0.006516 0.032352 0.003852 -0.010899 1Cu 1dxz -0.007514 -0.024916 -0.008664 0.004515 0.023715 0.010263 1Cu 1dyz -0.025567 0.000686 0.011652 -0.013131 -0.014256 -0.007123 1Cu 1dx2y2 -0.005169 -0.011442 0.007155 0.004763 0.011883 0.007502 1Cu 1dxy -0.013826 0.009889 -0.025101 0.012433 0.006773 -0.009271 1Cu 2dz2 0.016315 -0.049169 -0.015986 -0.089320 -0.013465 0.028894 1Cu 2dxz 0.017859 0.061148 0.021186 -0.014836 -0.063278 -0.024419 1Cu 2dyz 0.075269 -0.005427 -0.030476 0.035624 0.037346 0.020300 1Cu 2dx2y2 0.014090 0.026880 -0.016913 -0.013930 -0.032443 -0.017670 1Cu 2dxy 0.038770 -0.025806 0.060619 -0.032185 -0.017874 0.022715 1Cu 3dz2 -0.040429 0.062854 0.016159 0.168514 0.046010 -0.043273 1Cu 3dxz -0.019969 -0.071955 -0.022894 0.043489 0.102050 0.022164 1Cu 3dyz -0.138276 0.021060 0.041993 -0.056253 -0.050993 -0.037963 1Cu 3dx2y2 -0.021370 -0.025595 0.015951 0.027184 0.057775 0.016993 1Cu 3dxy -0.064900 0.035406 -0.068143 0.046651 0.030696 -0.023734 1Cu 4pz 0.080847 -0.011428 -0.009376 0.067141 -0.103220 -0.291707 1Cu 4px 0.016553 0.006836 0.005988 0.080008 0.004323 -0.234402 1Cu 4py 0.000516 -0.002745 -0.070922 -0.113496 -0.065430 0.205479 1Cu 4dz2 -0.099909 0.117641 0.036152 0.027525 -0.118381 -0.089630 1Cu 4dxz -0.018765 -0.069737 -0.038433 -0.039910 0.149472 0.055241 1Cu 4dyz -0.357680 0.129540 0.090039 -0.117424 -0.061612 0.069838 1Cu 4dx2y2 -0.063470 -0.060976 0.082985 -0.184944 -0.023099 0.229433 1Cu 4dxy -0.155723 0.049130 0.007712 0.050187 0.049033 -0.024642 1Cu 1f0 -0.011577 -0.039705 0.020407 -0.021398 0.009681 -0.000634 1Cu 1f+1 0.001294 -0.027536 -0.003997 -0.005640 0.023530 0.004435 1Cu 1f-1 0.003946 0.021695 0.043345 0.000990 -0.008585 -0.003157 1Cu 1f+2 -0.007870 -0.024122 0.013388 -0.004089 -0.003008 -0.000526 1Cu 1f-2 0.017781 -0.001587 0.015809 -0.004235 -0.007373 0.001113 1Cu 1f+3 0.004718 0.012920 0.009353 -0.014297 -0.012058 -0.000579 1Cu 1f-3 -0.012278 0.002285 -0.025157 0.000016 0.003287 0.006069 2C 1s 0.001856 -0.000313 -0.000564 0.000610 0.000588 0.000183 2C 2s 0.005209 -0.000878 -0.001117 0.000673 0.000379 -0.000195 2C 3s 0.009268 -0.006379 -0.009139 -0.006676 0.044367 0.041862 2C 4s -0.097180 0.045251 0.069441 0.036652 -0.253441 -0.224484 2C 5s -0.260185 0.004638 0.041852 -0.033411 0.277465 0.123939 2C 1pz -0.016721 0.001896 -0.000512 0.003457 0.002449 0.003550 2C 1px -0.001605 0.001416 0.005205 0.004624 -0.001427 0.001022 2C 1py -0.015073 0.000955 0.004675 -0.011053 0.004217 0.005817 2C 2pz -0.093046 0.050563 0.053205 0.043811 -0.145020 -0.110329 2C 2px -0.031833 -0.007201 0.007167 -0.064743 -0.034537 -0.050186 2C 2py 0.007156 0.014586 0.010763 0.109637 -0.106086 -0.115066 2C 3pz -0.048344 -0.020603 -0.010253 -0.005853 0.048440 0.006325 2C 3px 0.005774 0.056043 0.029585 0.026339 0.044260 -0.000802 2C 3py -0.019815 0.006372 0.009193 -0.004794 0.019038 0.011060 2C 1dz2 -0.019560 0.008970 0.007373 0.014479 -0.011933 -0.004634 2C 1dxz -0.011892 -0.004138 -0.003539 0.006812 -0.004866 -0.006900 2C 1dyz -0.025854 0.004436 0.006551 -0.002673 -0.006491 -0.003318 2C 1dx2y2 0.014882 -0.003743 -0.004411 0.004688 0.002917 0.002382 2C 1dxy -0.000950 -0.002658 -0.003056 -0.005721 -0.000867 -0.004439 2C 2dz2 0.016457 -0.013518 0.023518 -0.004239 -0.036004 -0.025240 2C 2dxz 0.052230 0.012646 -0.031719 0.017874 0.016456 -0.015130 2C 2dyz -0.053480 0.027563 0.013955 0.025218 -0.074963 -0.054982 2C 2dx2y2 -0.026441 0.007158 0.003130 -0.056748 0.015884 0.014134 2C 2dxy -0.025869 0.008659 -0.005589 0.017326 0.016055 0.002874 2C 1f0 -0.009763 -0.011734 0.024580 -0.010491 -0.018246 -0.005717 2C 1f+1 -0.019474 0.013927 -0.017280 0.012679 -0.000023 0.000817 2C 1f-1 0.001276 0.017268 -0.005628 0.010720 -0.008045 -0.002306 2C 1f+2 0.021763 0.006211 -0.013479 0.006654 0.019043 0.008101 2C 1f-2 0.000389 -0.024855 0.003918 -0.021429 -0.005337 -0.014898 2C 1f+3 0.004970 -0.024122 0.015431 -0.007566 -0.008609 -0.014804 2C 1f-3 -0.022240 -0.000922 0.014257 -0.014604 -0.009736 -0.002539 3C 1s -0.001785 0.000549 0.000281 -0.000792 0.001280 -0.000028 3C 2s -0.005064 0.001391 0.000762 -0.000337 0.001627 -0.000454 3C 3s -0.009838 -0.001566 0.007093 -0.048637 0.014396 -0.003071 3C 4s 0.102080 -0.021507 -0.045659 0.273079 -0.080984 0.033392 3C 5s 0.278185 -0.031640 -0.002405 -0.334325 0.005163 0.086050 3C 1pz 0.013151 -0.003368 -0.000369 0.000821 -0.012982 -0.004955 3C 1px 0.008308 0.003039 -0.002321 -0.001174 -0.004277 0.006686 3C 1py -0.015127 0.005436 0.002306 0.006341 -0.005228 -0.002108 3C 2pz -0.010394 -0.030428 -0.033495 0.021927 0.086761 0.085690 3C 2px 0.009279 -0.009042 0.017618 0.075076 0.065223 -0.074981 3C 2py -0.104281 0.023574 0.021973 -0.157809 0.056057 -0.043273 3C 3pz 0.023520 -0.001252 0.014526 -0.002502 -0.005621 -0.002785 3C 3px 0.013347 0.032394 -0.056678 -0.047711 -0.026413 0.021157 3C 3py -0.045312 0.004648 -0.002088 0.067186 -0.012149 -0.012956 3C 1dz2 0.000067 0.002907 0.000309 -0.000290 -0.011168 -0.000406 3C 1dxz 0.013275 -0.004513 0.001011 0.007104 -0.002482 -0.002459 3C 1dyz -0.020656 0.001434 0.005113 -0.007019 0.012609 -0.006317 3C 1dx2y2 -0.020672 0.005778 0.010030 -0.000973 -0.007172 -0.013619 3C 1dxy -0.017648 0.007793 -0.006126 -0.005436 0.000370 0.009885 3C 2dz2 -0.019298 0.005870 -0.000085 0.003867 0.051414 0.023385 3C 2dxz -0.006109 -0.007660 -0.000451 -0.019631 0.021081 -0.006009 3C 2dyz -0.061314 0.003356 0.002733 -0.073595 0.000201 -0.038529 3C 2dx2y2 0.054654 -0.010703 -0.002652 -0.023981 -0.027887 -0.033081 3C 2dxy -0.008029 0.024464 0.021865 -0.019840 0.001511 0.043675 3C 1f0 0.008263 -0.017590 -0.017370 -0.017533 -0.016124 -0.002229 3C 1f+1 0.023276 0.015056 0.012562 0.025294 -0.010470 0.001615 3C 1f-1 -0.000464 0.007199 0.017907 0.008905 0.004387 -0.008543 3C 1f+2 0.003310 0.003189 0.018783 -0.004278 0.020496 -0.012068 3C 1f-2 -0.019164 -0.003575 -0.020530 -0.024633 -0.001501 0.008151 3C 1f+3 0.013651 -0.022839 -0.018502 -0.004852 -0.020996 -0.022741 3C 1f-3 -0.017351 -0.005832 0.006988 -0.011238 -0.001385 -0.024118 4C 1s -0.051918 0.009017 0.008425 0.000157 0.002549 0.000228 4C 2s -0.077960 0.013719 0.012351 -0.000284 0.005320 0.000836 4C 3s -0.018285 0.017634 0.024350 0.030121 -0.092544 -0.061699 4C 4s 2.708201 -0.558603 -0.519882 -0.146566 0.150263 0.260273 4C 5s 0.195768 -0.153480 -0.064328 -0.014501 -0.091035 -0.024804 4C 1pz 0.132891 -0.018619 -0.015653 -0.004159 -0.000331 0.007550 4C 1px 0.016344 -0.025152 -0.023749 -0.001988 -0.012700 0.005596 4C 1py 0.084644 -0.020204 -0.019129 0.001360 -0.006705 0.003804 4C 2pz 0.733816 -0.183507 -0.258330 0.143573 -0.155196 -0.112155 4C 2px 0.276925 0.212619 0.414624 -0.081686 -0.070160 -0.105372 4C 2py 0.567727 -0.047903 0.025831 -0.118156 -0.047428 -0.063945 4C 3pz -0.077376 -0.026137 0.040503 0.001204 0.224654 0.064497 4C 3px -0.081983 -0.166891 -0.158548 -0.026771 -0.025781 0.023157 4C 3py -0.092394 -0.077427 -0.044938 -0.013270 0.136504 0.030380 4C 1dz2 -0.144354 0.004915 0.012394 0.008184 -0.004350 -0.020199 4C 1dxz -0.232648 0.082155 0.054912 0.041193 0.019724 0.013853 4C 1dyz 0.038049 0.014389 -0.020251 0.008858 0.030241 0.019829 4C 1dx2y2 0.370339 -0.037814 -0.085653 0.054523 -0.005042 0.017634 4C 1dxy 0.184737 -0.059560 0.031432 -0.059711 -0.044286 -0.031309 4C 2dz2 -0.095235 -0.048179 -0.060720 -0.034403 0.042416 0.058163 4C 2dxz -0.127502 0.120102 0.140466 -0.046427 0.070950 -0.002154 4C 2dyz 0.128328 -0.038279 -0.052926 0.015062 0.087417 0.078256 4C 2dx2y2 0.316550 -0.058753 -0.043886 0.005045 -0.010781 0.038067 4C 2dxy 0.240041 0.021741 0.056128 -0.085485 0.011432 -0.062406 4C 1f0 -0.111620 -0.047903 0.058176 -0.075695 -0.029387 -0.048718 4C 1f+1 -0.228042 0.102860 0.022200 0.016450 0.021551 0.045401 4C 1f-1 -0.086478 0.036939 -0.042081 0.044847 0.000422 0.014133 4C 1f+2 0.193732 -0.022010 -0.087246 0.040257 0.027351 0.037559 4C 1f-2 -0.008973 0.002333 0.078422 0.022331 -0.052647 -0.037309 4C 1f+3 0.011464 -0.088686 0.048962 -0.118446 -0.014778 -0.026609 4C 1f-3 -0.204904 -0.005639 0.006998 0.059530 -0.052056 -0.029802 5C 1s 0.050549 -0.011621 -0.007916 -0.005180 -0.004987 0.008473 5C 2s 0.075942 -0.017383 -0.011703 -0.008811 -0.007263 0.013412 5C 3s 0.013791 -0.011180 -0.004251 0.085781 -0.025970 -0.007305 5C 4s -2.620901 0.647419 0.415359 -0.010024 0.305206 -0.425072 5C 5s -0.219712 0.120649 0.056869 0.110215 0.015437 0.054445 5C 1pz -0.074159 0.026391 0.007349 0.008291 0.008524 -0.022120 5C 1px -0.052294 -0.012985 0.025058 -0.003597 0.003298 0.018717 5C 1py 0.125509 -0.036209 -0.016299 -0.011162 -0.007070 0.033746 5C 2pz -0.474021 -0.021634 0.152304 0.095423 -0.102127 -0.134891 5C 2px -0.252471 0.478114 -0.233509 0.123576 0.136655 0.080065 5C 2py 0.745415 -0.070937 -0.146893 -0.157776 -0.162196 0.083025 5C 3pz 0.079737 0.086821 -0.038234 -0.180611 0.026569 0.022101 5C 3px 0.023469 -0.152515 0.143324 -0.019678 0.007658 0.135476 5C 3py -0.106365 -0.099314 0.019378 0.257958 -0.048030 -0.053586 5C 1dz2 0.207074 -0.073306 -0.046983 -0.049178 -0.077420 0.004249 5C 1dxz 0.234657 -0.007172 -0.005314 0.037391 0.007584 0.069405 5C 1dyz 0.127145 -0.017355 -0.032797 -0.011088 0.003040 0.043346 5C 1dx2y2 -0.332042 0.099200 0.041597 0.040892 0.013400 -0.041434 5C 1dxy -0.109475 0.025731 0.072028 0.066086 0.031532 -0.049141 5C 2dz2 0.211092 -0.102071 -0.008318 -0.030192 -0.037839 0.085027 5C 2dxz 0.181193 0.023020 -0.060785 0.009135 0.040387 -0.022546 5C 2dyz 0.215327 0.001982 -0.073502 0.066950 -0.029037 -0.022915 5C 2dx2y2 -0.221499 0.127568 -0.024460 0.075164 0.091228 -0.084273 5C 2dxy -0.074343 -0.115484 0.091005 0.076490 -0.021529 0.130937 5C 1f0 0.048804 -0.034971 -0.084781 -0.067321 -0.000512 -0.001032 5C 1f+1 0.143867 -0.029898 0.046759 0.041069 0.089039 0.057040 5C 1f-1 -0.007156 0.050028 0.019569 0.034333 0.055110 0.027527 5C 1f+2 -0.044019 0.043108 0.031397 0.024993 -0.045373 0.006320 5C 1f-2 -0.185605 -0.037542 0.030144 -0.046191 -0.007324 -0.049061 5C 1f+3 0.189372 -0.104960 -0.103481 -0.064433 -0.090219 0.031532 5C 1f-3 -0.214571 0.044715 -0.017481 -0.038446 0.081906 0.011637 6C 1s 0.050199 -0.014436 -0.006099 0.005942 0.000062 0.008025 6C 2s 0.075421 -0.021326 -0.009180 0.009968 -0.000413 0.012663 6C 3s 0.013962 -0.029441 0.007658 -0.082162 0.024348 0.000347 6C 4s -2.604414 0.846358 0.281522 -0.045078 -0.035673 -0.414053 6C 5s -0.220732 0.125186 0.038642 -0.106491 -0.001630 0.058613 6C 1pz 0.074841 -0.030359 -0.004229 0.011694 -0.003240 0.021225 6C 1px 0.048737 0.010149 -0.022602 -0.007557 0.008921 -0.017913 6C 1py -0.125398 0.042708 0.010832 -0.015262 0.010134 -0.029607 6C 2pz 0.478161 0.012211 -0.127471 0.073867 -0.151633 0.068744 6C 2px 0.231409 -0.486447 0.223578 0.184874 0.141242 -0.037198 6C 2py -0.741121 0.112226 0.150127 -0.142205 -0.103068 -0.122733 6C 3pz -0.078092 -0.093994 0.030540 -0.177229 0.008450 -0.007184 6C 3px -0.026813 0.154869 -0.156082 -0.055037 0.044540 -0.126947 6C 3py 0.104788 0.106010 -0.007609 0.265219 -0.022594 0.026926 6C 1dz2 0.205211 -0.088473 -0.046123 0.054116 0.063621 0.023614 6C 1dxz 0.232227 -0.023158 0.006442 -0.034228 -0.037531 0.061184 6C 1dyz 0.128283 -0.023391 -0.024706 0.010375 -0.022150 0.033783 6C 1dx2y2 -0.328160 0.115208 0.025777 -0.047822 0.013347 -0.030052 6C 1dxy -0.113834 0.029964 0.069642 -0.064255 -0.005925 -0.047982 6C 2dz2 0.210849 -0.116574 0.006001 0.036876 -0.006042 0.079169 6C 2dxz 0.177807 0.012835 -0.051584 -0.021832 -0.038617 -0.039904 6C 2dyz 0.214756 -0.024863 -0.056755 -0.066285 0.029765 -0.016981 6C 2dx2y2 -0.217667 0.143197 -0.018027 -0.091052 -0.045132 -0.105397 6C 2dxy -0.076151 -0.116456 0.094384 -0.048737 -0.035152 0.136326 6C 1f0 -0.051505 0.031742 0.080087 -0.060949 0.004396 0.011512 6C 1f+1 -0.142602 0.030710 -0.068784 0.036309 0.106224 -0.016776 6C 1f-1 0.007033 -0.052973 -0.025340 0.036792 0.058677 -0.008872 6C 1f+2 0.046299 -0.038708 -0.019329 0.024695 -0.042736 -0.032477 6C 1f-2 0.184834 0.022858 -0.017610 -0.050883 -0.028309 0.040977 6C 1f+3 -0.189083 0.119781 0.099836 -0.068249 -0.061785 -0.047414 6C 1f-3 0.210932 -0.070213 0.017726 -0.030126 0.077171 0.018859 7C 1s -0.052929 0.007071 0.005458 -0.000987 -0.000506 -0.000706 7C 2s -0.079437 0.011063 0.008163 -0.001063 -0.002191 -0.001220 7C 3s -0.019425 0.002462 0.008000 -0.030555 0.107945 -0.016449 7C 4s 2.760146 -0.406649 -0.319960 0.194682 -0.338252 0.161752 7C 5s 0.197714 -0.136176 -0.061863 0.013989 0.061353 0.016161 7C 1pz -0.136610 0.012883 0.008692 -0.006459 0.006250 -0.007363 7C 1px -0.012934 0.023579 0.022636 -0.003631 -0.003125 -0.008426 7C 1py -0.085462 0.016403 0.014625 -0.000757 0.000076 -0.005701 7C 2pz -0.752078 0.193923 0.213427 0.139200 -0.139697 0.040662 7C 2px -0.264259 -0.215035 -0.419453 -0.083971 -0.145862 0.085996 7C 2py -0.572664 0.021184 -0.039325 -0.124554 -0.061047 0.037734 7C 3pz 0.081437 0.041446 -0.032783 0.020211 0.255983 0.040644 7C 3px 0.090847 0.168585 0.164086 -0.030190 0.023237 -0.014251 7C 3py 0.098491 0.091303 0.046899 -0.005569 0.167680 0.041214 7C 1dz2 -0.144240 -0.005787 0.006876 -0.008828 0.016976 -0.020548 7C 1dxz -0.241321 0.069192 0.044397 -0.046943 -0.013681 0.006838 7C 1dyz 0.037730 0.018909 -0.017554 -0.011585 -0.035922 0.010561 7C 1dx2y2 0.375890 -0.028234 -0.058535 -0.051650 -0.017303 0.020740 7C 1dxy 0.188649 -0.049503 0.037981 0.068657 0.047755 -0.019464 7C 2dz2 -0.096251 -0.034902 -0.065195 0.035492 -0.074841 0.036166 7C 2dxz -0.129507 0.124491 0.125488 0.037299 -0.030760 -0.025221 7C 2dyz 0.130978 -0.022080 -0.031109 -0.008462 -0.118013 0.035869 7C 2dx2y2 0.320700 -0.046523 -0.024089 -0.003733 -0.017290 0.043814 7C 2dxy 0.248024 0.034532 0.069523 0.083762 0.026979 -0.070489 7C 1f0 0.112620 0.046376 -0.043035 -0.080020 -0.049742 0.038288 7C 1f+1 0.234495 -0.098671 -0.002049 0.026956 0.028898 -0.044558 7C 1f-1 0.088755 -0.028978 0.046340 0.051693 0.006984 -0.018033 7C 1f+2 -0.198008 0.014679 0.069377 0.041138 0.052062 -0.026013 7C 1f-2 0.008447 0.009437 -0.081041 0.016397 -0.067498 0.021082 7C 1f+3 -0.014094 0.071845 -0.036936 -0.128830 -0.019952 0.022088 7C 1f-3 0.207095 0.029890 -0.002210 0.056152 -0.060607 0.012769 8C 1s -0.001773 0.000827 0.000253 0.000710 -0.001099 -0.000481 8C 2s -0.005037 0.001796 0.000643 0.000237 -0.001166 -0.000893 8C 3s -0.009815 0.008156 0.001007 0.044570 -0.011624 -0.007266 8C 4s 0.102604 -0.073476 -0.008525 -0.247256 0.056334 0.055875 8C 5s 0.279490 -0.023911 0.025350 0.347230 -0.009418 0.065494 8C 1pz -0.012695 0.005362 0.002288 0.000098 -0.013932 -0.000748 8C 1px -0.008564 -0.002366 0.002671 -0.000942 -0.001425 -0.007848 8C 1py 0.014998 -0.004762 -0.001620 0.005663 -0.006287 -0.000888 8C 2pz 0.006333 0.025765 0.002910 0.019149 0.119147 -0.035667 8C 2px -0.006746 0.012785 -0.033638 0.073285 0.033030 0.093719 8C 2py 0.105108 -0.056036 -0.000067 -0.138671 0.032383 0.057827 8C 3pz -0.023887 0.005111 -0.020115 -0.006705 -0.011699 -0.000795 8C 3px -0.013132 -0.032027 0.056626 -0.044191 -0.017007 -0.025052 8C 3py 0.045274 -0.004661 0.009333 0.070424 -0.010008 0.005143 8C 1dz2 -0.000365 0.001754 -0.002098 0.000539 0.010912 0.004544 8C 1dxz 0.013256 -0.006468 0.001510 -0.006265 0.003073 -0.001415 8C 1dyz -0.020229 0.004993 0.004898 0.005932 -0.009143 -0.010230 8C 1dx2y2 -0.020728 0.005989 0.006393 0.001239 0.013074 -0.008162 8C 1dxy -0.017818 0.009683 -0.007605 0.004268 -0.003989 0.009682 8C 2dz2 -0.018881 0.012326 0.005104 -0.006772 -0.057911 0.003298 8C 2dxz -0.004378 -0.003846 0.006569 0.019125 -0.016209 -0.018788 8C 2dyz -0.062375 0.015436 -0.007957 0.068900 0.016239 -0.034658 8C 2dx2y2 0.052911 -0.013413 -0.009661 0.021676 0.038438 -0.022618 8C 2dxy -0.005279 0.028215 0.017316 0.017344 -0.014318 0.043499 8C 1f0 -0.008526 0.017806 0.019453 -0.017446 -0.014557 -0.002208 8C 1f+1 -0.022504 -0.010380 -0.012206 0.024903 -0.010171 -0.007546 8C 1f-1 0.000732 -0.006951 -0.018175 0.008340 -0.000528 0.007995 8C 1f+2 -0.003136 -0.006017 -0.019814 -0.003978 0.013339 0.018331 8C 1f-2 0.018701 0.000195 0.022051 -0.023043 0.003061 -0.006903 8C 1f+3 -0.013868 0.025688 0.018767 -0.005776 -0.026213 0.016073 8C 1f-3 0.017467 0.004608 -0.004482 -0.011503 -0.010767 0.022127 9C 1s 0.001893 -0.000288 -0.000327 -0.000571 -0.000722 -0.000136 9C 2s 0.005294 -0.000770 -0.000755 -0.000612 -0.000532 -0.000394 9C 3s 0.010428 0.001358 0.000171 0.009214 -0.055498 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-0.018617 34O 1f+1 -0.187217 0.021108 -0.027647 -0.001768 0.053248 -0.006533 34O 1f-1 0.043702 -0.010493 -0.020376 0.042044 -0.006248 -0.003714 34O 1f+2 0.024977 0.047547 0.026945 -0.056904 -0.008740 0.023311 34O 1f-2 0.046526 -0.015085 -0.015597 0.025086 -0.027530 -0.000728 34O 1f+3 -0.179862 0.066301 0.008053 0.031815 -0.067140 -0.025732 34O 1f-3 0.198465 -0.065801 -0.099017 0.096873 0.010278 0.010905 35O 1s -0.002529 0.002620 0.002896 -0.000517 -0.000264 0.000622 35O 2s -0.015314 0.007664 0.007621 -0.002000 -0.000990 0.001755 35O 3s 0.344286 -0.081105 -0.063559 0.033697 0.005886 -0.020884 35O 4s -1.135507 0.137195 0.048526 -0.104295 -0.008904 0.062785 35O 5s -0.523977 -0.045493 -0.143607 -0.109587 0.072651 0.068087 35O 1pz 0.042681 0.013937 0.024456 0.014260 0.018154 0.009211 35O 1px 0.096466 -0.010096 0.000812 0.017497 0.009417 0.001628 35O 1py 0.063135 0.000472 0.018230 -0.027506 -0.001481 0.015217 35O 2pz -0.187803 -0.031511 -0.082396 -0.063938 -0.057232 -0.016918 35O 2px -0.859266 0.027054 -0.065093 -0.109556 0.000680 0.021291 35O 2py -0.450889 -0.009472 -0.072285 0.088640 0.018364 -0.042593 35O 3pz 0.106459 0.159425 0.094585 -0.026809 -0.035760 -0.010263 35O 3px -0.341426 0.098257 -0.043602 -0.072301 -0.141523 -0.016443 35O 3py -0.068199 0.028109 0.145151 0.018120 -0.052616 -0.083076 35O 1dz2 0.074941 0.375657 -0.186157 -0.082254 -0.154062 0.118652 35O 1dxz -0.082659 0.028853 -0.047739 0.024841 -0.041510 0.035548 35O 1dyz -0.078500 -0.140721 0.238749 0.038581 0.181935 -0.044294 35O 1dx2y2 -0.057560 0.108404 -0.102469 0.005009 -0.022222 0.021772 35O 1dxy -0.131354 0.155554 -0.123532 -0.085634 -0.094103 0.069465 35O 2dz2 0.175883 -0.242657 0.123335 0.053173 0.101668 -0.072972 35O 2dxz -0.011854 0.013301 0.023595 -0.073169 0.011363 -0.003745 35O 2dyz 0.039061 0.099067 -0.146756 -0.042431 -0.123148 0.040216 35O 2dx2y2 -0.207786 -0.035883 0.026538 -0.083679 0.007408 -0.000115 35O 2dxy -0.194780 -0.101669 0.094543 0.099892 0.076749 -0.061655 35O 1f0 0.089841 -0.054546 -0.008788 0.042364 0.030765 -0.011350 35O 1f+1 0.176366 -0.047283 0.012408 -0.030309 0.017750 -0.008898 35O 1f-1 0.082017 -0.008836 -0.022805 -0.056657 -0.003498 0.009444 35O 1f+2 -0.106018 0.037898 0.019803 -0.101326 -0.014429 0.015557 35O 1f-2 -0.058484 0.059719 -0.004606 -0.031201 -0.056559 0.008939 35O 1f+3 0.023961 -0.029144 0.060636 0.164838 0.028118 -0.048004 35O 1f-3 0.241031 0.008046 -0.055269 -0.021429 -0.016978 0.034733 678 679 680 681 682 683 6.44352 6.44617 6.47271 6.50997 6.53046 6.53197 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000233 -0.000018 0.000854 0.000348 -0.003393 -0.002074 0Cu 2s 0.000410 -0.000199 0.001614 0.000565 -0.006787 -0.003299 0Cu 3s 0.003910 -0.000576 0.014482 0.005753 -0.058126 -0.034188 0Cu 4s -0.006809 0.002268 -0.028655 -0.010267 0.115673 0.058985 0Cu 5s -0.056266 -0.045223 0.059309 0.020027 0.216052 -0.062458 0Cu 6s 0.041358 -0.050606 0.008057 0.005050 -0.338705 -0.114730 0Cu 1pz 0.007619 0.000715 -0.000167 -0.000446 -0.004730 0.000613 0Cu 1px 0.001384 0.000001 -0.000036 -0.000311 0.010823 0.004956 0Cu 1py 0.004978 -0.000828 -0.000106 0.000913 0.004805 -0.008949 0Cu 2pz -0.033303 -0.003174 0.000724 0.002100 0.021858 -0.002744 0Cu 2px -0.005976 0.000092 0.000203 0.001439 -0.050329 -0.022611 0Cu 2py -0.021544 0.002911 0.000569 -0.004039 -0.021218 0.039853 0Cu 3pz 0.080927 0.007780 -0.001561 -0.006983 -0.064341 0.008596 0Cu 3px 0.013129 -0.000743 -0.000997 -0.004323 0.149594 0.063906 0Cu 3py 0.051077 -0.000577 -0.002267 0.010319 0.053236 -0.106055 0Cu 1dz2 0.012559 -0.027472 -0.000177 0.004239 0.019266 0.007737 0Cu 1dxz -0.005329 -0.011842 -0.000737 -0.001620 0.020384 0.007934 0Cu 1dyz 0.014151 0.006589 0.000437 0.012930 0.001881 0.001017 0Cu 1dx2y2 0.003986 -0.020311 0.000216 0.003476 -0.023095 -0.020006 0Cu 1dxy -0.007097 0.010578 -0.001827 0.005431 -0.016207 0.001729 0Cu 2dz2 -0.031240 0.074605 0.000494 -0.016911 -0.055657 -0.023025 0Cu 2dxz 0.012719 0.032087 0.001442 0.005576 -0.058820 -0.024715 0Cu 2dyz -0.038351 -0.018416 -0.000746 -0.048486 -0.004311 -0.004198 0Cu 2dx2y2 -0.010857 0.054993 0.000327 -0.011359 0.066205 0.057560 0Cu 2dxy 0.014753 -0.026704 0.005451 -0.020067 0.043557 -0.003155 0Cu 3dz2 0.035032 -0.136295 0.001568 0.110062 0.106950 0.062337 0Cu 3dxz -0.011386 -0.057970 0.003938 -0.022680 0.108495 0.062389 0Cu 3dyz 0.058399 0.030418 -0.000441 0.292286 0.003500 0.021906 0Cu 3dx2y2 0.019743 -0.097442 -0.010517 0.049972 -0.116206 -0.134913 0Cu 3dxy -0.000781 0.029951 -0.014258 0.116060 -0.070530 0.018935 0Cu 4pz -0.308117 -0.017466 -0.005882 0.036762 0.329540 -0.045309 0Cu 4px -0.009822 0.005582 0.020687 0.020118 -0.764206 -0.267298 0Cu 4py -0.243957 0.029216 0.012066 -0.031901 -0.197130 0.363717 0Cu 4dz2 0.113816 -0.016466 -0.000809 -0.064310 0.233882 0.019757 0Cu 4dxz -0.131115 0.027034 -0.010490 0.006682 0.387095 0.077664 0Cu 4dyz 0.082973 -0.000384 0.001495 -0.181335 0.024906 -0.093489 0Cu 4dx2y2 0.113104 -0.131811 0.019124 -0.016512 -0.607684 -0.178729 0Cu 4dxy -0.047060 0.057138 -0.000003 -0.071648 -0.191702 -0.002044 0Cu 1f0 -0.001585 -0.005970 0.002943 0.023567 -0.021938 -0.014965 0Cu 1f+1 -0.005128 0.010039 -0.000041 -0.020570 0.019498 -0.010172 0Cu 1f-1 -0.002664 0.014111 -0.001225 0.030868 0.005178 -0.001546 0Cu 1f+2 -0.007335 0.013839 -0.000743 0.017698 0.031902 0.000895 0Cu 1f-2 -0.003792 -0.002417 -0.000535 -0.061286 0.013076 0.015700 0Cu 1f+3 -0.000706 0.000609 -0.003122 0.007651 0.042201 -0.023239 0Cu 1f-3 -0.002047 -0.017389 -0.001088 0.032535 0.018940 0.049270 1Cu 1s 0.000278 0.000049 0.000810 -0.000385 -0.003926 0.001584 1Cu 2s 0.000458 0.000260 0.001537 -0.000651 -0.007669 0.002331 1Cu 3s 0.004602 0.001107 0.013738 -0.006407 -0.066978 0.025816 1Cu 4s -0.008024 -0.003142 -0.027174 0.011718 0.131309 -0.042412 1Cu 5s -0.059371 0.021168 0.054309 -0.026351 0.187187 0.084452 1Cu 6s 0.026950 0.061423 0.007411 -0.007136 -0.360691 0.071145 1Cu 1pz -0.008152 -0.000846 0.000230 -0.000247 0.004028 0.000920 1Cu 1px -0.001627 0.000052 -0.000030 -0.000363 -0.011502 0.003215 1Cu 1py -0.004436 -0.003310 0.000081 0.000780 -0.003948 -0.008744 1Cu 2pz 0.035581 0.003648 -0.000997 0.001250 -0.018738 -0.004274 1Cu 2px 0.007002 -0.000152 0.000108 0.001683 0.053409 -0.014626 1Cu 2py 0.019376 0.013724 -0.000462 -0.003455 0.017389 0.039087 1Cu 3pz -0.086095 -0.008718 0.002207 -0.005101 0.056017 0.013958 1Cu 3px -0.015442 0.000179 0.000070 -0.005093 -0.158336 0.041159 1Cu 3py -0.047605 -0.026088 0.002054 0.008938 -0.042920 -0.105638 1Cu 1dz2 0.006123 0.030110 0.000260 -0.004619 0.020445 -0.004749 1Cu 1dxz -0.010816 0.010877 -0.000420 0.001769 0.021236 -0.005139 1Cu 1dyz 0.016582 -0.003605 0.000196 -0.013157 0.002603 -0.000162 1Cu 1dx2y2 -0.002975 0.020932 0.000653 -0.003808 -0.026957 0.017209 1Cu 1dxy -0.004638 -0.011301 -0.001753 -0.005325 -0.016659 -0.004678 1Cu 2dz2 -0.013705 -0.081526 -0.000782 0.018633 -0.059232 0.014483 1Cu 2dxz 0.027328 -0.029817 0.000536 -0.006119 -0.061731 0.016634 1Cu 2dyz -0.045281 0.010113 -0.000088 0.050878 -0.006691 0.002285 1Cu 2dx2y2 0.007990 -0.056950 -0.000862 0.012532 0.077244 -0.049367 1Cu 2dxy 0.008667 0.027806 0.005257 0.020529 0.045006 0.010818 1Cu 3dz2 0.001559 0.144497 0.003986 -0.119158 0.117839 -0.046256 1Cu 3dxz -0.035620 0.055973 0.005578 0.024396 0.115645 -0.047184 1Cu 3dyz 0.068449 -0.018995 -0.001882 -0.310539 0.011983 -0.021414 1Cu 3dx2y2 -0.014206 0.101631 -0.008096 -0.054209 -0.140911 0.118855 1Cu 3dxy 0.003977 -0.027717 -0.013782 -0.122689 -0.071474 -0.029789 1Cu 4pz 0.328527 0.042515 0.003594 0.032398 -0.300158 -0.080151 1Cu 4px 0.019851 -0.005278 -0.017266 0.024614 0.799458 -0.163684 1Cu 4py 0.225548 0.105725 -0.011729 -0.029832 0.160963 0.391973 1Cu 4dz2 0.121818 0.052529 -0.001102 0.069379 0.234065 0.012441 1Cu 4dxz -0.135510 -0.057408 -0.011160 -0.006578 0.394166 -0.028850 1Cu 4dyz 0.081669 0.043700 0.002569 0.199750 0.001752 0.096385 1Cu 4dx2y2 0.062292 0.173238 0.022866 0.019741 -0.633147 0.100472 1Cu 4dxy -0.034422 -0.062568 0.001633 0.080069 -0.200874 -0.022463 1Cu 1f0 0.002258 -0.007952 -0.002710 0.023247 0.024692 -0.009782 1Cu 1f+1 0.000352 0.010495 0.000084 -0.020572 -0.014602 -0.011843 1Cu 1f-1 0.001035 0.011517 0.001028 0.030352 -0.005638 -0.000193 1Cu 1f+2 0.002960 0.013761 0.000794 0.016826 -0.033048 -0.002307 1Cu 1f-2 0.004552 -0.003026 0.000247 -0.060555 -0.014406 0.015089 1Cu 1f+3 0.001741 0.000320 0.002759 0.007592 -0.038053 -0.028559 1Cu 1f-3 0.005891 -0.014626 0.000934 0.032105 -0.023723 0.045072 2C 1s -0.000456 -0.000967 0.000650 -0.000162 -0.000595 0.000679 2C 2s -0.000828 -0.001107 0.000664 -0.000130 0.002316 0.001438 2C 3s -0.010472 -0.020580 -0.011823 0.001489 -0.155155 0.011798 2C 4s 0.087847 0.117276 0.100114 -0.002085 0.872893 -0.010165 2C 5s -0.089458 -0.127990 0.099594 0.008744 -0.530986 -0.204210 2C 1pz 0.002169 -0.004410 0.008706 -0.000319 -0.024298 0.006471 2C 1px -0.006985 -0.002745 0.008156 -0.006839 -0.004168 0.005740 2C 1py 0.000341 0.009133 -0.025781 0.001215 -0.017962 -0.023067 2C 2pz 0.032942 0.085656 0.015433 -0.028017 0.480019 -0.036783 2C 2px 0.127698 0.004009 -0.057168 0.094570 0.078506 -0.036844 2C 2py 0.049508 -0.071106 0.303424 -0.005798 0.337366 0.202966 2C 3pz -0.024309 -0.042176 0.046453 -0.012879 -0.044478 -0.053982 2C 3px -0.035525 0.010342 0.025823 0.033227 -0.012166 -0.009311 2C 3py -0.010608 0.003802 -0.033607 0.009509 -0.027354 -0.033396 2C 1dz2 -0.004261 -0.005997 0.023652 -0.007938 0.007823 0.013412 2C 1dxz 0.014212 -0.003469 0.017033 0.005205 0.004199 0.014973 2C 1dyz 0.004447 0.010437 -0.010122 0.000458 0.010127 -0.019265 2C 1dx2y2 0.000398 -0.004602 0.006606 0.000044 -0.003472 0.011997 2C 1dxy 0.008731 -0.000493 -0.002521 0.004447 0.001366 0.000088 2C 2dz2 -0.013491 0.000019 -0.002730 -0.027384 0.120452 -0.023853 2C 2dxz 0.043426 0.001559 0.042243 0.050912 0.058377 0.042526 2C 2dyz 0.026984 0.008603 0.046342 -0.005058 0.166321 0.026307 2C 2dx2y2 0.009288 0.021029 -0.108509 0.016949 -0.059873 -0.090312 2C 2dxy 0.028584 0.059890 -0.041754 0.036959 0.031986 -0.022942 2C 1f0 -0.012056 -0.013591 -0.002090 -0.021629 0.004777 -0.011293 2C 1f+1 0.016329 0.019318 -0.000283 0.019647 0.003224 0.004998 2C 1f-1 -0.007071 0.017184 -0.000443 -0.005050 0.036954 -0.005133 2C 1f+2 0.003962 0.000098 0.003937 0.013377 -0.013046 0.008977 2C 1f-2 0.025169 -0.001539 -0.009453 0.024144 0.014370 -0.001913 2C 1f+3 0.015371 -0.025779 0.017615 0.012959 0.000463 0.016408 2C 1f-3 0.000987 0.009454 -0.021307 0.002280 0.000502 -0.019172 3C 1s 0.000397 0.000161 0.000729 0.000046 -0.000748 -0.000621 3C 2s 0.000697 0.000113 0.000821 -0.000019 0.001998 -0.001836 3C 3s 0.014266 0.030206 -0.014672 0.018987 -0.140639 -0.069930 3C 4s -0.079254 -0.178848 0.114333 -0.089203 0.802291 0.356587 3C 5s 0.129153 0.185393 0.126832 0.073914 -0.626347 0.779818 3C 1pz -0.002162 0.008403 -0.026183 -0.003120 -0.011085 -0.009557 3C 1px -0.001071 0.001025 -0.006834 0.005570 -0.007573 -0.003467 3C 1py -0.000332 0.001621 -0.010238 0.000286 0.025765 -0.002776 3C 2pz 0.010425 -0.138890 0.298060 0.018628 0.242491 0.194078 3C 2px -0.033364 -0.017848 0.104790 -0.105154 0.155178 0.104245 3C 2py 0.048422 0.102682 -0.000495 0.038976 -0.461001 -0.181231 3C 3pz 0.013816 0.025068 -0.032615 0.014328 -0.020940 0.070332 3C 3px 0.000104 -0.005137 -0.002959 -0.031706 -0.017159 0.051502 3C 3py -0.025581 -0.037238 -0.060494 -0.009120 0.088385 -0.201779 3C 1dz2 0.001079 0.006051 -0.016883 0.002037 0.000312 -0.012782 3C 1dxz -0.003443 0.000299 -0.002641 -0.005099 0.000971 0.007441 3C 1dyz 0.003621 0.000738 0.011956 0.001387 -0.009938 -0.013749 3C 1dx2y2 0.001295 0.013302 -0.023468 -0.003191 -0.005233 -0.023416 3C 1dxy 0.001626 0.006067 -0.002079 0.010334 -0.002204 -0.015159 3C 2dz2 -0.004205 0.010374 0.076812 0.022816 -0.039291 0.012263 3C 2dxz 0.019182 -0.060005 0.089529 -0.022825 0.041872 0.043210 3C 2dyz 0.026024 0.037658 -0.023975 -0.005016 -0.139899 -0.058766 3C 2dx2y2 0.003439 0.010567 -0.057979 -0.026190 -0.118315 -0.026612 3C 2dxy 0.006216 0.031940 -0.019106 0.064347 -0.084165 -0.037874 3C 1f0 0.009807 -0.007572 -0.012394 0.005007 -0.020648 -0.006749 3C 1f+1 -0.011837 0.014233 -0.021586 -0.003822 0.000941 -0.000689 3C 1f-1 -0.006203 0.011293 -0.006167 -0.009020 -0.000626 0.000969 3C 1f+2 -0.002316 0.008445 0.010554 -0.018815 -0.027989 -0.003990 3C 1f-2 0.009526 -0.003756 0.003225 0.014586 -0.012316 -0.010161 3C 1f+3 0.008273 -0.022774 -0.009194 -0.029576 0.012448 0.010543 3C 1f-3 0.003884 0.003183 -0.004386 -0.021894 -0.007515 -0.003900 4C 1s 0.007265 0.001421 0.000851 -0.001791 -0.024672 -0.013634 4C 2s 0.011904 0.001624 0.001380 -0.002867 -0.041191 -0.020270 4C 3s -0.011172 0.037396 0.008874 0.012317 0.186799 -0.047847 4C 4s -0.360799 -0.164660 -0.123506 0.039989 0.551367 0.884688 4C 5s -0.073627 0.015605 -0.070867 -0.033188 0.212031 0.098202 4C 1pz -0.017426 -0.001939 -0.010088 0.009300 0.030240 0.016514 4C 1px -0.032822 0.002416 -0.002517 -0.011817 -0.002738 0.016783 4C 1py -0.024912 -0.002502 -0.016548 0.001086 0.020749 0.017904 4C 2pz -0.021198 -0.008703 0.226377 -0.055498 0.931256 0.344471 4C 2px -0.032544 -0.149537 0.103343 0.157049 0.147054 0.241427 4C 2py -0.019578 0.042921 -0.089862 0.051093 0.594535 0.164991 4C 3pz -0.104978 -0.117450 -0.016579 0.075075 -0.236335 -0.224186 4C 3px -0.118927 -0.062697 -0.043166 -0.320106 -0.034952 -0.077706 4C 3py -0.129376 -0.099357 0.155260 -0.088794 -0.147632 -0.082865 4C 1dz2 0.046050 -0.034894 0.072622 -0.020550 -0.059626 -0.011915 4C 1dxz -0.003129 0.021224 0.036854 0.009313 -0.112379 -0.040219 4C 1dyz -0.001870 0.036497 -0.035889 0.002975 0.023395 -0.007409 4C 1dx2y2 -0.066414 0.013982 0.036018 0.007490 0.175283 0.128885 4C 1dxy -0.034975 -0.071709 -0.002658 0.023521 0.076114 0.055903 4C 2dz2 -0.091220 -0.000342 -0.160782 -0.079239 -0.222549 -0.206260 4C 2dxz 0.153958 0.037669 -0.085596 0.156815 -0.175473 -0.092539 4C 2dyz -0.064058 -0.015976 0.019651 -0.013067 -0.184661 0.063526 4C 2dx2y2 -0.014672 0.042900 -0.041380 0.020668 0.212651 0.096335 4C 2dxy 0.091488 -0.095774 0.003603 0.119477 0.025414 0.109980 4C 1f0 0.050082 -0.039305 -0.032873 0.031637 -0.045561 -0.060882 4C 1f+1 -0.011027 0.107560 -0.081493 -0.020558 -0.080128 -0.144939 4C 1f-1 0.006969 0.053770 0.012115 -0.014271 0.007627 -0.019043 4C 1f+2 -0.044917 0.013066 0.013337 -0.035869 0.069330 0.054053 4C 1f-2 -0.012731 -0.079154 0.091252 -0.019102 0.004311 0.047343 4C 1f+3 -0.006709 -0.026625 -0.111343 -0.030801 0.007789 -0.097423 4C 1f-3 0.015756 -0.044820 0.116820 -0.050587 -0.069021 0.025031 5C 1s -0.007240 -0.000226 -0.000027 -0.003506 -0.025070 0.026250 5C 2s -0.011243 0.000601 0.000032 -0.004976 -0.041332 0.038600 5C 3s -0.030408 -0.052621 0.014567 -0.032744 0.167738 0.136093 5C 4s 0.556682 0.178375 -0.106037 0.323042 0.635302 -1.924341 5C 5s 0.118585 -0.033072 -0.063556 -0.004562 0.113860 -0.389194 5C 1pz 0.012319 0.001893 -0.013713 0.001281 0.014023 -0.047451 5C 1px 0.016519 0.001479 -0.005210 0.014941 0.022012 -0.009247 5C 1py -0.019281 -0.006033 0.008282 -0.006155 -0.030311 0.072909 5C 2pz 0.061269 -0.013145 -0.097837 0.070019 0.543357 -0.231633 5C 2px -0.011231 0.024550 0.022914 -0.162789 0.296786 -0.087035 5C 2py -0.110011 0.160905 -0.258898 -0.073954 -0.895049 0.264406 5C 3pz 0.086407 0.091007 0.176665 -0.095827 -0.255319 0.385115 5C 3px 0.096030 0.051293 0.060339 0.314319 -0.160257 0.242728 5C 3py -0.135845 -0.145833 -0.004771 0.061069 0.377442 -0.564124 5C 1dz2 -0.013528 -0.018275 -0.067535 -0.010390 -0.102733 0.100890 5C 1dxz -0.073243 0.061830 -0.021068 -0.030744 -0.107451 0.133030 5C 1dyz -0.011878 -0.014034 0.038465 -0.017967 -0.069062 0.077168 5C 1dx2y2 0.049370 0.016340 -0.052860 0.010147 0.165165 -0.205332 5C 1dxy -0.011125 0.043033 -0.008416 0.024080 0.046722 -0.069978 5C 2dz2 0.001415 -0.071543 0.108286 0.035206 -0.061297 0.197852 5C 2dxz -0.104785 0.067767 0.015536 -0.097361 -0.198540 0.152012 5C 2dyz -0.070785 -0.042292 -0.033519 -0.112688 0.115726 0.158955 5C 2dx2y2 0.036473 -0.053352 0.149510 -0.078338 0.233997 -0.115097 5C 2dxy -0.016583 0.004824 0.046863 0.149970 0.201829 -0.017812 5C 1f0 0.035807 -0.068127 0.048905 -0.030285 -0.049913 0.034295 5C 1f+1 -0.051653 -0.004633 0.129696 0.019788 -0.063886 0.128950 5C 1f-1 -0.028262 0.022541 0.040296 0.005084 0.010305 -0.005987 5C 1f+2 -0.019451 0.069738 -0.101275 0.037741 0.006728 -0.079148 5C 1f-2 0.061320 -0.019513 -0.002743 0.039592 0.060709 -0.112144 5C 1f+3 0.024282 -0.081794 -0.016408 0.028416 -0.060737 0.112692 5C 1f-3 0.051707 -0.044367 0.109415 0.055132 0.082028 -0.099863 6C 1s -0.006730 -0.001494 0.000007 0.004141 -0.020917 -0.029347 6C 2s -0.010190 -0.003238 0.000074 0.006204 -0.035233 -0.043745 6C 3s -0.045750 0.042936 0.013562 0.007839 0.187702 -0.114499 6C 4s 0.572110 -0.034571 -0.101786 -0.242140 0.340885 2.002039 6C 5s 0.100885 0.091763 -0.063211 0.037340 0.061400 0.402549 6C 1pz -0.011693 -0.000724 0.013995 0.002318 -0.007404 -0.049017 6C 1px -0.016810 -0.003694 0.004465 0.015622 -0.020526 -0.012527 6C 1py 0.018606 -0.001872 -0.008485 -0.007515 0.020012 0.076742 6C 2pz -0.040457 -0.017751 0.095941 0.074735 -0.503267 -0.305667 6C 2px -0.000077 -0.013119 -0.018595 -0.164150 -0.288830 -0.101750 6C 2py 0.069218 0.181071 0.259537 -0.083057 0.832254 0.380104 6C 3pz -0.115171 0.040564 -0.175728 -0.135566 0.206900 0.413427 6C 3px -0.107112 0.011739 -0.062850 0.289209 0.125944 0.247620 6C 3py 0.180693 -0.061431 0.004554 0.125352 -0.296544 -0.602108 6C 1dz2 -0.021168 0.014208 -0.065322 0.011630 -0.084920 -0.113483 6C 1dxz -0.051490 -0.075912 -0.024496 0.033587 -0.084071 -0.146057 6C 1dyz -0.013088 0.013331 0.038795 0.018551 -0.058613 -0.087618 6C 1dx2y2 0.047700 0.000128 -0.052751 -0.013747 0.135043 0.223238 6C 1dxy 0.000287 -0.050909 -0.011854 -0.026375 0.038704 0.081469 6C 2dz2 -0.015915 0.064976 0.110186 -0.040738 -0.041007 -0.206950 6C 2dxz -0.077414 -0.097678 0.010894 0.100470 -0.170475 -0.174689 6C 2dyz -0.080360 0.024953 -0.035073 0.094423 0.143928 -0.144961 6C 2dx2y2 0.024570 0.059450 0.148051 0.072467 0.208263 0.141761 6C 2dxy -0.017166 -0.004242 0.047530 -0.157667 0.192539 0.044792 6C 1f0 -0.018224 -0.076811 -0.054583 -0.029106 0.048697 0.043820 6C 1f+1 0.042258 0.015092 -0.124191 0.021355 0.050104 0.133003 6C 1f-1 0.017600 0.026856 -0.037104 0.004916 -0.008577 -0.005812 6C 1f+2 0.005923 0.069623 0.103616 0.036999 -0.000528 -0.077558 6C 1f-2 -0.052462 -0.030665 0.000136 0.039635 -0.042616 -0.123055 6C 1f+3 0.002303 -0.089788 0.009768 0.029228 0.044574 0.124504 6C 1f-3 -0.043155 -0.059268 -0.111778 0.053512 -0.057406 -0.104079 7C 1s 0.008334 0.000961 0.000719 0.000854 -0.024325 0.010530 7C 2s 0.013546 0.002262 0.001191 0.001129 -0.040682 0.015066 7C 3s -0.016436 -0.044010 0.009811 0.014690 0.190362 0.075810 7C 4s -0.379286 0.062013 -0.121163 -0.115876 0.514170 -0.837781 7C 5s -0.080775 -0.056696 -0.069026 0.021170 0.193984 -0.074848 7C 1pz 0.019365 0.003469 0.010022 0.007285 -0.027305 0.013345 7C 1px 0.031677 0.009302 0.001408 -0.012565 0.001787 0.017694 7C 1py 0.026520 0.003900 0.016068 -0.000684 -0.019555 0.015794 7C 2pz 0.049675 0.013980 -0.228240 -0.073379 -0.943859 0.225303 7C 2px 0.070549 -0.108841 -0.100319 0.153802 -0.181484 0.200507 7C 2py 0.015164 0.060918 0.090540 0.039654 -0.591664 0.082322 7C 3pz 0.086942 -0.048425 0.020756 0.146897 0.225410 -0.188145 7C 3px 0.128177 -0.032930 0.041618 -0.309980 0.035757 -0.065880 7C 3py 0.122154 -0.041558 -0.153078 -0.038905 0.127787 -0.058790 7C 1dz2 0.037497 0.045096 0.071345 0.016080 -0.053498 0.005531 7C 1dxz 0.007536 -0.017490 0.037714 -0.012700 -0.106052 0.026035 7C 1dyz 0.010033 -0.032801 -0.035201 -0.003248 0.021022 0.008538 7C 1dx2y2 -0.067548 -0.030803 0.038030 -0.001000 0.176351 -0.108793 7C 1dxy -0.056579 0.052649 -0.003322 -0.021539 0.074446 -0.042414 7C 2dz2 -0.082481 -0.016035 -0.158714 0.068774 -0.250579 0.168429 7C 2dxz 0.168149 0.002460 -0.088862 -0.161906 -0.172455 0.074820 7C 2dyz -0.055766 0.007851 0.019636 -0.007534 -0.183071 -0.092658 7C 2dx2y2 -0.006729 -0.050668 -0.042137 -0.015883 0.205882 -0.070048 7C 2dxy 0.066071 0.103542 0.001380 -0.126850 0.031903 -0.100423 7C 1f0 -0.038708 -0.043795 0.036669 0.032863 0.048872 -0.059166 7C 1f+1 -0.019194 0.098907 0.078659 -0.022741 0.090344 -0.130411 7C 1f-1 -0.020169 0.045209 -0.013879 -0.014635 -0.011246 -0.016712 7C 1f+2 0.040312 0.021235 -0.015003 -0.036405 -0.066587 0.048994 7C 1f-2 0.036781 -0.065495 -0.089746 -0.018679 -0.010974 0.041466 7C 1f+3 0.012175 -0.016398 0.116021 -0.029567 0.011055 -0.102233 7C 1f-3 0.000072 -0.047720 -0.114722 -0.050386 0.055680 0.031034 8C 1s 0.000541 -0.000050 0.000724 0.000033 -0.000883 0.000523 8C 2s 0.000813 0.000101 0.000804 -0.000007 0.001651 0.002072 8C 3s 0.022789 -0.028190 -0.014253 -0.012974 -0.149690 0.052182 8C 4s -0.129852 0.166340 0.112928 0.053008 0.845449 -0.256095 8C 5s 0.181709 -0.118226 0.127955 -0.011327 -0.521008 -0.844565 8C 1pz 0.001059 0.008454 0.026141 -0.003332 0.010606 -0.008494 8C 1px 0.001101 0.000397 0.006724 0.005221 0.007834 -0.001868 8C 1py 0.000665 0.000748 0.010290 0.001057 -0.025749 -0.005950 8C 2pz 0.016372 -0.138458 -0.299754 0.030166 -0.251336 0.167076 8C 2px 0.031794 0.001232 -0.100974 -0.095927 -0.167093 0.078769 8C 2py -0.078327 0.097631 0.000109 0.014838 0.484669 -0.124348 8C 3pz -0.018400 0.016683 0.032382 0.010177 0.010352 0.070310 8C 3px 0.002418 -0.013325 0.002873 -0.035398 0.010218 0.057095 8C 3py 0.038348 -0.023253 0.060470 0.002596 -0.061289 -0.209318 8C 1dz2 0.001662 -0.004676 -0.016624 -0.001759 -0.000399 0.012470 8C 1dxz -0.003380 -0.001537 -0.003055 0.004790 0.002716 -0.006641 8C 1dyz 0.004568 -0.001264 0.011950 -0.000721 -0.012808 0.012743 8C 1dx2y2 0.003802 -0.012982 -0.023776 0.003733 -0.007094 0.023448 8C 1dxy 0.003010 -0.003998 -0.002127 -0.009616 -0.004421 0.013872 8C 2dz2 0.002863 -0.011489 0.077275 -0.020493 -0.042052 -0.018699 8C 2dxz 0.005766 0.060174 0.088670 0.019515 0.042230 -0.036924 8C 2dyz 0.035301 -0.032488 -0.022649 0.013040 -0.146026 0.042818 8C 2dx2y2 0.004316 -0.013211 -0.058198 0.030858 -0.117897 0.014034 8C 2dxy 0.013881 -0.026580 -0.021097 -0.058176 -0.089824 0.024713 8C 1f0 -0.006350 -0.010331 0.011211 0.004272 0.020996 -0.003876 8C 1f+1 0.008964 0.016563 0.022726 -0.003678 -0.002404 -0.000936 8C 1f-1 0.002897 0.014061 0.007321 -0.008965 -0.000298 -0.000193 8C 1f+2 -0.001843 0.011665 -0.009664 -0.019489 0.028760 -0.002160 8C 1f-2 -0.008283 -0.007938 -0.004796 0.013105 0.014806 -0.006938 8C 1f+3 -0.000596 -0.023233 0.007664 -0.027904 -0.014463 0.007928 8C 1f-3 -0.004816 0.004466 0.004380 -0.022721 0.007608 -0.004637 9C 1s -0.000652 0.000803 0.000640 0.000129 -0.000546 -0.000759 9C 2s -0.001150 0.000761 0.000671 0.000281 0.002352 -0.001126 9C 3s -0.009055 0.022523 -0.012215 -0.010199 -0.156939 -0.033734 9C 4s 0.081142 -0.119144 0.101382 0.049771 0.887089 0.134834 9C 5s -0.052981 0.082418 0.093583 -0.103909 -0.497208 0.129216 9C 1pz -0.001407 -0.005823 -0.008594 0.000742 0.023165 0.009604 9C 1px 0.007635 -0.001068 -0.008324 -0.006622 0.003448 0.006322 9C 1py -0.003315 0.008504 0.025759 0.001492 0.021411 -0.020177 9C 2pz -0.035223 0.089489 -0.016917 -0.060251 -0.484921 -0.103799 9C 2px -0.121616 -0.018659 0.061394 0.087844 -0.076402 -0.053395 9C 2py -0.017222 -0.073716 -0.300996 -0.020190 -0.374298 0.147984 9C 3pz 0.023187 -0.028252 -0.045292 0.003008 0.037084 -0.046842 9C 3px 0.027234 0.019584 -0.025416 0.037563 0.010174 -0.008875 9C 3py 0.002925 0.012403 0.034129 0.015971 0.026519 -0.029346 9C 1dz2 -0.006770 0.004520 0.023330 0.008640 0.010881 -0.011489 9C 1dxz 0.012289 0.007264 0.017181 -0.005174 0.007494 -0.014243 9C 1dyz 0.006325 -0.009512 -0.009726 0.000730 0.008996 0.020428 9C 1dx2y2 -0.000610 0.005106 0.007266 -0.000271 -0.002107 -0.012780 9C 1dxy 0.008616 0.002237 -0.003278 -0.004410 0.001668 0.000544 9C 2dz2 -0.016928 -0.008502 -0.005749 0.035069 0.115711 0.043679 9C 2dxz 0.042068 0.011309 0.044181 -0.048957 0.067364 -0.036105 9C 2dyz 0.018759 -0.006047 0.049916 0.018082 0.174070 -0.003618 9C 2dx2y2 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-0.003083 0.002540 30O 2s -0.001231 0.001291 0.000205 0.004617 -0.012995 0.012464 30O 3s 0.041072 -0.008658 -0.000865 -0.022119 0.220404 -0.244502 30O 4s -0.155640 0.005376 -0.017048 0.002422 -0.656065 0.798590 30O 5s -0.192407 0.029497 -0.056526 -0.343533 -0.329869 0.089868 30O 1pz -0.004578 -0.012054 -0.030153 -0.003357 -0.027528 0.034635 30O 1px 0.009295 -0.004204 -0.006872 -0.011287 0.050441 -0.044178 30O 1py 0.028084 -0.012904 -0.020676 0.005438 0.020738 -0.057108 30O 2pz 0.056020 0.046005 0.127111 0.093143 0.210215 -0.250486 30O 2px -0.102664 -0.006495 0.022280 -0.033709 -0.340867 0.382329 30O 2py -0.151629 0.031091 0.065004 -0.117243 -0.200112 0.346570 30O 3pz -0.026394 -0.000191 -0.102498 -0.095590 0.130294 -0.231234 30O 3px -0.118468 0.052277 -0.038488 -0.398971 -0.077739 0.030422 30O 3py -0.036901 0.078373 -0.041992 0.220720 -0.161460 0.228558 30O 1dz2 0.056486 -0.096653 0.206759 -0.210936 0.021047 0.029988 30O 1dxz 0.131997 -0.220094 0.176142 0.039275 -0.032994 0.073185 30O 1dyz -0.053435 0.128774 -0.131753 -0.077513 0.130046 -0.119131 30O 1dx2y2 0.080436 -0.139865 0.178003 0.274388 -0.005270 0.113400 30O 1dxy 0.040777 -0.108313 0.073404 -0.206089 -0.001524 0.030739 30O 2dz2 -0.000646 0.053993 -0.202266 0.142893 0.008796 -0.070198 30O 2dxz -0.068086 0.165540 -0.084775 0.007547 0.133754 -0.179676 30O 2dyz 0.054636 -0.085986 0.109048 0.102211 0.000724 -0.020681 30O 2dx2y2 -0.060387 0.081592 -0.132672 -0.170313 -0.018047 -0.052083 30O 2dxy -0.092038 0.081137 -0.013807 0.097475 -0.121611 0.147938 30O 1f0 -0.018773 -0.018500 0.074681 -0.012849 -0.057881 0.081066 30O 1f+1 0.049439 -0.045812 -0.074004 0.002810 -0.037445 0.023360 30O 1f-1 0.032967 -0.009134 -0.126623 -0.001779 -0.016759 -0.016638 30O 1f+2 -0.035619 0.053738 -0.002190 0.021996 0.016817 -0.002990 30O 1f-2 0.025624 -0.011767 0.016463 0.031763 0.120450 -0.130737 30O 1f+3 -0.043613 0.015414 0.073024 0.004364 -0.081177 0.123398 30O 1f-3 0.042548 -0.028207 0.032054 0.031443 0.064412 -0.051720 31O 1s 0.000111 -0.000629 0.000045 -0.001784 -0.002676 -0.002704 31O 2s -0.000708 -0.001935 0.000149 -0.004386 -0.010990 -0.013535 31O 3s 0.034906 0.019813 -0.000090 0.019333 0.180961 0.267616 31O 4s -0.141752 -0.042138 -0.020339 0.008493 -0.524174 -0.871976 31O 5s -0.176347 -0.077553 -0.060741 0.287206 -0.298694 -0.152560 31O 1pz 0.007817 -0.013103 0.030412 -0.004448 0.021206 0.039818 31O 1px -0.007274 -0.006191 0.006767 -0.012043 -0.043161 -0.050114 31O 1py -0.021681 -0.015939 0.020740 0.007244 -0.012439 -0.061860 31O 2pz -0.067320 0.041152 -0.127430 0.094646 -0.163831 -0.283689 31O 2px 0.096931 0.014404 -0.020868 -0.029555 0.277622 0.427541 31O 2py 0.129193 0.055805 -0.063267 -0.120941 0.146883 0.380514 31O 3pz 0.025552 0.006650 0.110545 -0.095780 -0.104290 -0.244472 31O 3px 0.090246 0.075535 0.040872 -0.376825 0.069740 0.051662 31O 3py 0.007297 0.078162 0.046619 0.215181 0.118035 0.235826 31O 1dz2 0.038685 0.111835 0.221616 0.205473 0.008619 -0.034622 31O 1dxz 0.072143 0.242292 0.197312 -0.040373 -0.043697 -0.082186 31O 1dyz -0.018047 -0.131414 -0.141919 0.072251 0.120825 0.133417 31O 1dx2y2 0.041825 0.164659 0.191904 -0.270058 -0.004122 -0.122773 31O 1dxy 0.015071 0.121231 0.085356 0.199371 -0.011788 -0.044695 31O 2dz2 0.002369 -0.053904 -0.207442 -0.137904 0.012548 0.076603 31O 2dxz -0.022391 -0.178796 -0.100030 -0.007861 0.118953 0.202099 31O 2dyz 0.030208 0.090049 0.114752 -0.098799 -0.010165 0.022725 31O 2dx2y2 -0.038644 -0.094879 -0.139627 0.165298 -0.013907 0.052164 31O 2dxy -0.065182 -0.102337 -0.023823 -0.090270 -0.088715 -0.155147 31O 1f0 0.017046 -0.015893 -0.075628 -0.014697 0.050238 0.090731 31O 1f+1 -0.029017 -0.057525 0.067799 0.000960 0.031878 0.028517 31O 1f-1 -0.020946 -0.018254 0.124564 -0.002633 0.014594 -0.014622 31O 1f+2 0.017934 0.062829 0.006409 0.019600 -0.019072 -0.008901 31O 1f-2 -0.019861 -0.013783 -0.015569 0.034562 -0.099301 -0.146254 31O 1f+3 0.030499 0.029764 -0.070143 0.000436 0.065043 0.130214 31O 1f-3 -0.033766 -0.035585 -0.035557 0.032757 -0.052813 -0.060212 32O 1s 0.001557 0.002946 0.000170 0.000121 0.000720 -0.000483 32O 2s 0.005909 0.011033 0.000557 0.000455 0.004145 -0.001555 32O 3s -0.091399 -0.173327 -0.007250 -0.008189 -0.102295 0.025261 32O 4s 0.225222 0.422954 0.021394 0.016537 0.087527 -0.030458 32O 5s 0.014022 0.076315 -0.027303 0.030048 1.210608 -0.165920 32O 1pz -0.016466 -0.010958 -0.000139 0.001218 -0.010445 -0.003767 32O 1px 0.012989 0.026480 -0.000150 0.001074 0.021611 0.003242 32O 1py -0.024125 -0.041099 -0.000775 -0.001940 -0.049979 0.007327 32O 2pz 0.067663 0.064069 0.000816 0.009442 0.094018 0.012023 32O 2px -0.079867 -0.163105 -0.000012 -0.006670 -0.237896 0.021656 32O 2py 0.128806 0.228776 0.005176 0.011093 0.263800 -0.028064 32O 3pz -0.112166 0.021597 0.005772 0.021221 -0.178505 0.073657 32O 3px -0.116054 -0.101954 -0.018764 0.019810 0.464351 -0.077010 32O 3py -0.019287 0.016610 0.000559 0.006155 0.030625 -0.050889 32O 1dz2 -0.018630 0.279865 0.014047 0.001188 0.075413 0.107787 32O 1dxz 0.462724 0.234134 0.005432 0.013102 0.305116 -0.032101 32O 1dyz 0.170475 -0.166320 -0.011140 0.027175 0.012759 -0.151885 32O 1dx2y2 0.181946 0.112559 0.016628 -0.009678 -0.629874 0.095408 32O 1dxy 0.520902 0.528838 0.026444 -0.009456 -0.044670 0.250154 32O 2dz2 0.021499 -0.169759 -0.011076 0.005844 0.033651 -0.104403 32O 2dxz -0.324651 -0.143131 -0.005103 -0.007657 -0.157017 -0.002268 32O 2dyz -0.110099 0.134811 0.008672 -0.013942 0.014825 0.117344 32O 2dx2y2 -0.131889 -0.082249 -0.011946 0.006268 0.458057 -0.072458 32O 2dxy -0.390337 -0.427959 -0.019371 0.004499 -0.046687 -0.165818 32O 1f0 0.039019 0.039987 -0.002993 0.008372 0.145274 -0.036748 32O 1f+1 -0.055870 -0.022611 0.001077 0.000282 -0.094811 0.030850 32O 1f-1 0.031311 0.047410 -0.000107 0.002734 0.092008 -0.029455 32O 1f+2 0.056038 -0.047816 -0.000883 -0.003260 -0.109696 0.002874 32O 1f-2 -0.038834 0.002272 -0.002065 0.005848 0.025738 -0.015449 32O 1f+3 -0.099324 -0.084192 -0.004565 -0.000829 -0.030894 -0.009028 32O 1f-3 -0.015714 -0.052037 0.000215 -0.005497 -0.083895 0.016888 33O 1s 0.000479 0.000831 -0.000029 0.002158 -0.002658 0.000759 33O 2s 0.001863 0.002578 -0.000025 0.006328 -0.011581 0.003894 33O 3s -0.040119 -0.028190 -0.000250 -0.060155 0.197600 -0.082200 33O 4s 0.157457 0.068051 -0.012759 0.127481 -0.562340 0.298810 33O 5s 0.196621 0.029881 -0.032231 -0.263658 -0.372155 -0.050905 33O 1pz -0.003985 -0.013524 -0.020898 -0.003201 0.036590 -0.012768 33O 1px 0.011343 -0.007636 -0.012021 0.017555 -0.051459 0.018346 33O 1py -0.001704 0.025661 0.030268 0.007612 -0.002904 -0.022053 33O 2pz 0.089560 0.059851 0.068692 -0.062764 -0.252959 0.099116 33O 2px -0.118845 0.026196 0.048264 -0.018496 0.334820 -0.170399 33O 2py 0.024858 -0.096939 -0.119389 -0.057604 -0.011199 0.097295 33O 3pz -0.207912 0.083264 -0.044121 0.226750 -0.173282 0.182380 33O 3px -0.015062 -0.031233 -0.031708 0.289288 0.134349 0.076837 33O 3py -0.105174 -0.044891 0.114834 0.284439 -0.030962 -0.067454 33O 1dz2 0.113711 0.023948 -0.239893 -0.172579 -0.094664 0.203854 33O 1dxz -0.001635 0.044900 -0.160781 0.079059 -0.046812 0.184644 33O 1dyz -0.003362 -0.005842 0.110791 0.152816 -0.055479 -0.070078 33O 1dx2y2 -0.025963 0.049230 -0.235755 0.139060 -0.102930 0.349393 33O 1dxy -0.091079 -0.095932 0.040204 0.315995 0.020445 -0.068231 33O 2dz2 -0.068280 0.039836 0.206568 0.094474 0.043430 -0.173496 33O 2dxz -0.037357 -0.050401 0.093931 -0.029553 0.188858 -0.192582 33O 2dyz 0.015698 -0.031793 -0.111576 -0.125404 0.018254 0.068769 33O 2dx2y2 0.034225 -0.050434 0.150845 -0.090014 -0.015609 -0.189117 33O 2dxy 0.036153 0.113807 0.018378 -0.195670 0.010089 0.013397 33O 1f0 -0.024473 0.086947 0.129946 0.024434 0.055204 -0.094576 33O 1f+1 -0.016453 -0.093368 -0.058048 -0.009662 0.112146 -0.004648 33O 1f-1 0.006580 -0.018338 -0.032087 0.002928 -0.004386 0.026414 33O 1f+2 0.011247 0.017174 0.020278 -0.020682 -0.120865 0.027290 33O 1f-2 -0.028979 0.090156 0.077742 -0.002313 0.041669 -0.048014 33O 1f+3 -0.012138 -0.005430 0.057271 -0.007976 -0.019050 -0.053667 33O 1f-3 -0.025846 0.066505 0.024331 -0.012294 0.033932 -0.011303 34O 1s -0.000545 -0.000683 0.000025 0.002484 -0.002307 -0.002280 34O 2s -0.002508 -0.002250 -0.000023 0.007792 -0.009984 -0.011575 34O 3s 0.048506 0.024145 0.002427 -0.086483 0.165991 0.237207 34O 4s -0.134846 -0.054590 -0.021760 0.217643 -0.453148 -0.797155 34O 5s -0.170648 0.054335 -0.064417 -0.320494 -0.273048 0.041760 34O 1pz 0.004757 0.027310 0.029803 0.003879 -0.007482 0.004765 34O 1px 0.019244 0.008711 0.005907 -0.023474 0.056278 0.063888 34O 1py -0.006301 0.012884 0.021362 -0.003671 -0.000875 -0.035750 34O 2pz -0.021531 -0.104765 -0.117222 -0.033572 0.036690 0.021888 34O 2px -0.135469 -0.019656 -0.036886 0.034347 -0.338462 -0.536824 34O 2py 0.030736 -0.057160 -0.074156 0.057716 0.032568 0.171445 34O 3pz -0.050029 -0.085206 0.113789 0.287723 -0.048516 -0.153090 34O 3px -0.119091 -0.129975 0.011347 -0.112441 -0.141504 -0.272115 34O 3py -0.032707 -0.005450 0.036836 -0.385006 0.104633 0.157048 34O 1dz2 -0.052783 -0.133095 0.297061 -0.080191 -0.018424 -0.103041 34O 1dxz 0.000407 0.048055 0.059212 -0.210937 0.014142 0.018305 34O 1dyz 0.038200 -0.014058 -0.139989 -0.289425 0.093314 0.098421 34O 1dx2y2 -0.036003 -0.054517 0.175339 -0.009451 -0.014398 -0.136599 34O 1dxy 0.020732 0.063649 -0.029291 0.208274 0.039345 0.062444 34O 2dz2 0.066571 0.096955 -0.201730 0.057526 0.088032 0.195242 34O 2dxz -0.017958 -0.102986 -0.100877 0.129500 0.000797 0.022907 34O 2dyz -0.023533 0.023516 0.113021 0.202604 -0.068220 -0.087706 34O 2dx2y2 -0.034006 0.004901 -0.142956 0.019122 -0.107223 -0.100904 34O 2dxy -0.010031 -0.089524 -0.020332 -0.110435 0.028327 0.046523 34O 1f0 0.033763 0.088705 0.070974 -0.025327 -0.001984 -0.007987 34O 1f+1 0.041312 0.018612 -0.071431 0.003412 0.093373 0.123606 34O 1f-1 -0.003192 0.031025 0.035333 0.003721 -0.019926 -0.033282 34O 1f+2 -0.035708 -0.103746 -0.064567 0.022355 -0.014217 -0.017637 34O 1f-2 0.010873 0.068672 0.069878 -0.004205 -0.019511 -0.036746 34O 1f+3 0.043588 0.077887 0.106560 0.007210 0.084789 0.060683 34O 1f-3 -0.006865 0.052721 0.025941 0.022186 -0.094060 -0.119495 35O 1s -0.000311 -0.000200 0.000130 -0.002208 -0.002851 0.000859 35O 2s 0.000879 -0.000584 0.000466 -0.006190 -0.012081 0.004830 35O 3s -0.034118 0.014300 -0.005165 0.050808 0.202860 -0.105955 35O 4s 0.066429 -0.072803 -0.007171 -0.096433 -0.592453 0.370659 35O 5s 0.025812 -0.076195 -0.039117 0.320185 -0.311135 0.217771 35O 1pz -0.026452 0.002534 -0.017224 -0.009368 -0.004063 -0.001302 35O 1px -0.034254 0.002344 -0.013498 0.013138 0.055507 -0.022922 35O 1py -0.026719 -0.019997 0.029342 0.002638 0.022188 -0.035235 35O 2pz 0.071080 -0.017849 0.057310 0.077599 -0.003166 0.013847 35O 2px 0.128100 -0.054932 0.043608 0.041916 -0.376703 0.224945 35O 2py 0.088358 0.037351 -0.121866 0.047940 -0.168830 0.217290 35O 3pz 0.097798 0.001040 -0.036473 -0.398925 -0.093081 0.063570 35O 3px 0.134319 0.029470 -0.043605 0.201124 -0.178934 0.219915 35O 3py 0.132290 0.085716 0.108509 -0.157874 -0.121152 -0.051503 35O 1dz2 0.030127 -0.258366 -0.276976 -0.157165 -0.102208 0.278611 35O 1dxz -0.099613 -0.029162 -0.083082 0.319608 0.001608 0.101028 35O 1dyz -0.032117 0.145111 0.168560 -0.118954 -0.059053 -0.200305 35O 1dx2y2 0.076767 -0.053052 -0.131937 -0.176375 -0.048812 0.084943 35O 1dxy 0.006614 -0.162776 -0.086019 0.031289 -0.076929 0.153744 35O 2dz2 -0.063044 0.175963 0.197138 0.094741 0.159976 -0.260358 35O 2dxz 0.057364 0.002964 0.091114 -0.182258 -0.028373 -0.066503 35O 2dyz 0.015850 -0.107581 -0.109468 0.100331 0.025673 0.150909 35O 2dx2y2 -0.004484 0.017796 0.145316 0.136320 -0.047855 -0.043441 35O 2dxy 0.041646 0.117929 0.014874 0.007945 -0.074855 0.009370 35O 1f0 -0.019886 0.006945 -0.021027 0.007821 0.039530 -0.010442 35O 1f+1 -0.047115 0.029241 0.073463 -0.012815 0.093329 -0.100467 35O 1f-1 -0.020893 -0.008967 0.054449 -0.005486 0.059288 -0.065275 35O 1f+2 0.008162 -0.008994 0.090815 0.001347 -0.043606 -0.025601 35O 1f-2 0.033995 -0.026588 -0.008830 -0.014715 -0.039105 0.046245 35O 1f+3 -0.000307 0.045659 -0.120888 -0.038050 -0.017318 0.078570 35O 1f-3 -0.063148 -0.059450 -0.032657 -0.022492 0.111118 -0.030119 684 685 686 687 688 689 6.53730 6.55690 6.58010 6.58353 6.58786 6.61499 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000203 -0.003307 0.000469 0.000333 0.000288 0.014461 0Cu 2s 0.000313 -0.004592 0.001082 0.000519 0.000588 0.025508 0Cu 3s 0.003338 -0.053486 0.008276 0.005457 0.004957 0.242288 0Cu 4s -0.004694 0.080003 -0.017217 -0.010118 -0.010240 -0.459197 0Cu 5s -0.020602 0.038268 -0.083553 0.021487 0.022784 1.368117 0Cu 6s 0.050501 -0.442851 0.091062 0.009064 0.005231 -0.137398 0Cu 1pz -0.010659 -0.004508 0.000487 -0.000246 -0.002878 -0.002839 0Cu 1px -0.003802 0.006821 -0.001794 0.000040 -0.001592 0.010886 0Cu 1py -0.002592 0.004953 -0.002204 -0.003212 0.000029 0.000756 0Cu 2pz 0.047116 0.020711 -0.002170 0.001382 0.014627 0.013036 0Cu 2px 0.017095 -0.032440 0.008290 -0.000678 0.007742 -0.049162 0Cu 2py 0.011767 -0.021835 0.010483 0.016041 -0.000238 -0.003873 0Cu 3pz -0.121402 -0.059089 0.005456 -0.006630 -0.061931 -0.039046 0Cu 3px -0.045945 0.100653 -0.023825 0.007210 -0.028508 0.137187 0Cu 3py -0.033951 0.053951 -0.036510 -0.064659 0.001946 0.015728 0Cu 1dz2 -0.011019 0.016293 0.026381 -0.009689 0.024194 -0.026973 0Cu 1dxz 0.008035 0.028519 0.006254 -0.011764 -0.039001 -0.036556 0Cu 1dyz -0.006104 0.006700 -0.007079 0.017067 -0.005443 -0.008287 0Cu 1dx2y2 0.006393 -0.039475 0.029063 0.005954 -0.013759 0.055912 0Cu 1dxy 0.004812 -0.023231 -0.010399 -0.039177 0.000247 0.026166 0Cu 2dz2 0.030273 -0.051568 -0.078320 0.029008 -0.068569 0.074364 0Cu 2dxz -0.019823 -0.087592 -0.018735 0.033849 0.111413 0.101802 0Cu 2dyz 0.016698 -0.019719 0.020420 -0.049119 0.017197 0.022796 0Cu 2dx2y2 -0.018602 0.121720 -0.085540 -0.015653 0.039488 -0.154599 0Cu 2dxy -0.012440 0.067208 0.029434 0.112927 -0.000295 -0.071335 0Cu 3dz2 -0.072672 0.139465 0.171635 -0.062132 0.153685 -0.144536 0Cu 3dxz 0.045044 0.226944 0.039766 -0.073741 -0.254133 -0.202062 0Cu 3dyz -0.038394 0.047539 -0.027805 0.105066 -0.051770 -0.045841 0Cu 3dx2y2 0.044549 -0.312468 0.181554 0.041587 -0.093069 0.300746 0Cu 3dxy 0.022951 -0.159120 -0.070152 -0.262869 -0.003768 0.134573 0Cu 4pz 0.388826 0.245438 -0.014498 0.062906 0.701635 0.207649 0Cu 4px 0.161183 -0.477919 0.107866 -0.108997 0.265028 -0.612067 0Cu 4py 0.157806 -0.144834 0.337687 0.689839 -0.032189 -0.110130 0Cu 4dz2 -0.032540 0.121471 0.020911 -0.037498 0.126286 -0.064278 0Cu 4dxz 0.023258 0.245694 -0.060271 -0.069879 -0.241507 -0.127477 0Cu 4dyz 0.129641 0.056111 -0.071601 0.119426 -0.109666 -0.009508 0Cu 4dx2y2 0.101000 -0.378563 0.241882 0.058423 -0.085890 0.204920 0Cu 4dxy 0.103137 -0.125533 -0.033441 -0.242029 -0.030978 0.106888 0Cu 1f0 0.024270 -0.003748 0.021949 0.019315 -0.017626 -0.000185 0Cu 1f+1 0.042266 0.012293 -0.008581 0.006076 -0.007093 -0.000954 0Cu 1f-1 -0.003002 0.003243 0.009010 0.030459 0.028182 -0.000076 0Cu 1f+2 -0.022174 0.014959 -0.004394 0.012909 -0.031041 -0.007030 0Cu 1f-2 0.000696 0.001022 0.009831 0.020071 -0.000549 -0.001162 0Cu 1f+3 -0.004484 0.018497 -0.000404 -0.009228 0.013105 -0.001263 0Cu 1f-3 0.016953 -0.002407 -0.004263 -0.006540 -0.004850 -0.000322 1Cu 1s 0.000059 0.003245 0.000587 0.000339 0.000392 -0.014753 1Cu 2s 0.000215 0.004412 0.001303 0.000532 0.000761 -0.026383 1Cu 3s 0.001150 0.052345 0.010280 0.005571 0.006675 -0.247777 1Cu 4s -0.004312 -0.077091 -0.021217 -0.010246 -0.013296 0.473276 1Cu 5s 0.014056 -0.040691 -0.069699 0.021754 0.028620 -1.439683 1Cu 6s -0.029176 0.439823 0.087536 0.013829 0.007142 0.158392 1Cu 1pz -0.010238 -0.004456 -0.000749 -0.000295 0.000808 -0.002840 1Cu 1px -0.002873 0.006639 0.001693 0.000180 0.000983 0.010993 1Cu 1py -0.002196 0.004770 0.001479 0.001511 -0.000079 0.000846 1Cu 2pz 0.045457 0.020507 0.003264 0.000907 -0.006346 0.013095 1Cu 2px 0.012845 -0.031595 -0.007767 -0.000204 -0.005352 -0.049809 1Cu 2py 0.010121 -0.021038 -0.007579 -0.009258 0.000448 -0.004308 1Cu 3pz -0.119366 -0.058983 -0.007535 0.002019 0.050418 -0.039565 1Cu 3px -0.034013 0.098152 0.021760 -0.005981 0.025645 0.140429 1Cu 3py -0.030819 0.052092 0.032351 0.055430 -0.002340 0.017154 1Cu 1dz2 0.009916 -0.015681 0.024870 -0.009261 0.022648 0.026727 1Cu 1dxz -0.009891 -0.027807 0.005508 -0.011569 -0.037625 0.035520 1Cu 1dyz 0.005456 -0.006721 -0.006641 0.016318 -0.005581 0.008172 1Cu 1dx2y2 -0.005374 0.039073 0.027992 0.006206 -0.012535 -0.054565 1Cu 1dxy -0.003188 0.023446 -0.009834 -0.037210 0.000667 -0.025689 1Cu 2dz2 -0.026977 0.049974 -0.074321 0.027765 -0.065437 -0.073283 1Cu 2dxz 0.024870 0.085718 -0.016667 0.033766 0.109643 -0.098314 1Cu 2dyz -0.015270 0.019770 0.019231 -0.047638 0.017930 -0.022359 1Cu 2dx2y2 0.015553 -0.121054 -0.082773 -0.017113 0.036624 0.149974 1Cu 2dxy 0.007802 -0.068026 0.028686 0.109214 -0.001342 0.069752 1Cu 3dz2 0.065334 -0.137513 0.164251 -0.059253 0.152949 0.138029 1Cu 3dxz -0.052390 -0.223566 0.035783 -0.076055 -0.260784 0.188855 1Cu 3dyz 0.037185 -0.047568 -0.026633 0.105165 -0.055685 0.043530 1Cu 3dx2y2 -0.038948 0.313581 0.176591 0.048423 -0.090118 -0.282837 1Cu 3dxy -0.013453 0.161556 -0.073381 -0.264244 -0.002153 -0.128305 1Cu 4pz 0.414789 0.253951 0.012851 -0.064404 -0.775234 0.206630 1Cu 4px 0.110455 -0.460822 -0.093733 0.117414 -0.292426 -0.629286 1Cu 4py 0.159060 -0.141117 -0.361187 -0.753461 0.033433 -0.116499 1Cu 4dz2 0.018988 -0.115757 0.024438 -0.039011 0.138067 0.063562 1Cu 4dxz -0.046438 -0.235187 -0.063550 -0.079965 -0.261867 0.121199 1Cu 4dyz -0.131101 -0.053666 -0.066439 0.117573 -0.110631 0.008909 1Cu 4dx2y2 -0.065417 0.367849 0.241742 0.070029 -0.087635 -0.195923 1Cu 4dxy -0.085784 0.125787 -0.040068 -0.256946 -0.027183 -0.105700 1Cu 1f0 0.021671 -0.003989 -0.022730 -0.024051 0.019832 0.000426 1Cu 1f+1 0.042096 0.011304 0.007671 -0.006405 0.003723 -0.001189 1Cu 1f-1 0.000491 0.003529 -0.012462 -0.038466 -0.036757 -0.000467 1Cu 1f+2 -0.021059 0.013428 0.003870 -0.013370 0.042010 -0.007247 1Cu 1f-2 0.002275 0.000783 -0.012575 -0.027138 0.001635 -0.001535 1Cu 1f+3 -0.000672 0.017420 0.002111 0.012408 -0.018307 -0.002025 1Cu 1f-3 0.017383 -0.002867 0.003248 0.003582 0.005023 -0.000888 2C 1s 0.000554 -0.000137 0.000159 0.000148 0.000106 -0.000066 2C 2s 0.001834 -0.000180 -0.000016 -0.000041 0.000014 -0.000037 2C 3s 0.066314 0.004910 0.005004 0.020641 0.007344 -0.000235 2C 4s -0.333240 -0.022834 -0.025895 -0.116718 -0.049146 0.008853 2C 5s -0.823588 -0.071677 0.197482 -0.099166 -0.057818 0.029230 2C 1pz -0.002765 -0.000078 0.009468 -0.000670 0.001071 -0.000116 2C 1px -0.000997 -0.005627 0.006048 -0.001240 0.001908 -0.000631 2C 1py 0.010328 0.004098 -0.012671 0.008065 0.002325 -0.001093 2C 2pz -0.170439 -0.009716 -0.074233 -0.042406 -0.023151 0.001914 2C 2px -0.043950 0.062974 -0.044026 0.003042 -0.044894 0.013152 2C 2py -0.218805 -0.031925 0.094606 -0.092155 -0.046874 0.016074 2C 3pz -0.204677 -0.026152 0.041376 -0.037056 -0.021267 0.010724 2C 3px -0.056896 0.008401 0.021470 0.014768 0.030957 -0.025853 2C 3py -0.078733 -0.006011 -0.001700 -0.004618 0.000071 0.002076 2C 1dz2 -0.023273 -0.008748 0.011915 -0.005784 -0.001404 0.002299 2C 1dxz -0.017421 0.004828 0.006943 -0.006676 -0.002028 -0.002495 2C 1dyz -0.017554 0.001962 -0.007382 -0.001337 -0.001154 0.000483 2C 1dx2y2 0.003717 -0.002826 0.002464 -0.003644 -0.000256 0.001733 2C 1dxy -0.005945 0.006746 -0.000118 0.004407 -0.000330 -0.004777 2C 2dz2 -0.010722 -0.019808 -0.039120 0.002885 -0.008416 0.003320 2C 2dxz -0.030062 0.037919 -0.008758 -0.006435 -0.006769 -0.004727 2C 2dyz -0.067413 -0.004790 0.003509 -0.020316 -0.018960 0.008193 2C 2dx2y2 0.038421 0.020404 -0.037644 0.035621 -0.001764 0.001003 2C 2dxy -0.008479 0.041044 -0.033529 -0.017184 0.016322 -0.015380 2C 1f0 0.002320 -0.019662 0.000832 0.008498 0.000669 0.000397 2C 1f+1 -0.011001 0.019795 -0.007373 -0.006260 -0.001236 -0.000156 2C 1f-1 -0.008088 -0.005576 -0.003746 -0.005485 0.001483 -0.000010 2C 1f+2 0.002544 0.007269 -0.002882 -0.003537 -0.002376 0.001242 2C 1f-2 -0.010409 0.021726 -0.002056 -0.002392 -0.006458 -0.000317 2C 1f+3 -0.006967 0.006603 0.000918 -0.000839 -0.010187 0.002781 2C 1f-3 0.001174 -0.000710 -0.000798 -0.000535 -0.002291 0.001476 3C 1s 0.000712 0.000236 0.000139 0.000060 0.000155 -0.000043 3C 2s 0.001131 0.000685 -0.000530 0.000549 -0.000383 0.000231 3C 3s 0.029476 0.009918 0.041522 -0.034000 0.043121 -0.026917 3C 4s -0.115687 -0.055683 -0.244286 0.179309 -0.224407 0.137961 3C 5s -0.129809 -0.238414 -0.110264 -0.028248 0.128647 -0.016599 3C 1pz -0.020205 0.001898 0.018154 -0.007860 0.002106 -0.001857 3C 1px -0.005022 -0.005447 0.004469 -0.005010 0.002270 -0.001348 3C 1py -0.011180 -0.001224 0.002068 -0.000305 -0.004991 0.003048 3C 2pz 0.144537 -0.060155 -0.195321 0.084088 -0.063384 0.043728 3C 2px 0.046871 0.052816 -0.062603 0.092848 -0.046843 0.038067 3C 2py 0.114847 0.059296 0.074864 -0.059847 0.117818 -0.072750 3C 3pz -0.024378 -0.017923 -0.000249 0.007972 -0.008245 0.009359 3C 3px -0.023084 0.002287 -0.018726 -0.028886 0.020779 -0.025830 3C 3py 0.038906 0.054654 0.045312 -0.018898 -0.004812 -0.016515 3C 1dz2 -0.015508 -0.002622 0.008776 -0.004654 -0.002079 0.002261 3C 1dxz -0.008171 0.002575 0.001501 0.000748 0.002190 -0.002159 3C 1dyz 0.020380 0.008271 -0.004364 0.001870 0.003684 -0.004006 3C 1dx2y2 -0.011680 0.010120 0.013670 -0.006334 0.002996 -0.004718 3C 1dxy 0.002650 -0.004278 0.000986 -0.003585 0.006283 -0.000082 3C 2dz2 0.077297 -0.006852 -0.039757 0.026884 0.026044 0.001793 3C 2dxz 0.057993 0.014387 -0.050415 0.012181 -0.032418 -0.000827 3C 2dyz 0.010056 0.030472 0.044059 -0.031934 0.032786 -0.024999 3C 2dx2y2 -0.016096 0.035943 0.026767 -0.017727 0.015235 -0.023383 3C 2dxy 0.002321 -0.041184 0.016016 -0.024460 0.024077 -0.009785 3C 1f0 -0.005447 -0.000015 0.004279 -0.010024 0.002865 -0.004473 3C 1f+1 -0.016243 -0.000714 0.002286 0.005541 -0.000030 0.002165 3C 1f-1 -0.004664 0.009749 0.005604 0.002573 0.000515 -0.000149 3C 1f+2 0.013945 0.019445 0.010654 0.003286 0.003198 -0.002740 3C 1f-2 0.005898 -0.014051 0.000907 -0.006535 0.002949 -0.000826 3C 1f+3 -0.010243 0.020145 0.001929 0.005088 -0.017177 0.003899 3C 1f-3 0.000227 0.023150 0.001706 0.004739 -0.004261 -0.000393 4C 1s -0.028156 0.000531 0.003650 -0.000300 0.001162 -0.000868 4C 2s -0.041961 0.000926 0.006428 0.000045 0.002562 -0.001510 4C 3s -0.124632 0.004195 -0.022966 -0.049351 -0.041153 0.010016 4C 4s 1.995427 -0.055565 -0.123621 0.238962 0.114080 0.010818 4C 5s 0.401334 0.000444 0.053233 0.024958 0.081125 -0.018971 4C 1pz 0.074257 -0.018920 -0.007691 0.018466 0.015819 -0.009816 4C 1px 0.020032 0.060397 -0.024354 -0.038116 -0.059048 0.038662 4C 1py 0.051294 0.011189 -0.006324 -0.007705 -0.013763 0.008617 4C 2pz 0.334508 -0.185450 -0.082766 0.073875 0.101125 0.065523 4C 2px -0.062487 0.441410 -0.116654 -0.258249 -0.399577 -0.171271 4C 2py 0.236407 0.079414 -0.014568 -0.088868 -0.089060 -0.025382 4C 3pz -0.599665 -0.052855 0.179902 -0.080779 -0.002107 -0.014483 4C 3px -0.099207 -0.059410 0.051575 0.013893 0.034697 0.022741 4C 3py -0.448433 -0.081569 0.176749 -0.061230 0.009750 0.007062 4C 1dz2 -0.105608 -0.027941 0.028134 0.028794 0.031926 -0.013088 4C 1dxz -0.154160 0.039488 -0.004446 -0.058968 -0.052554 0.016726 4C 1dyz 0.019978 0.003649 -0.009934 -0.003608 0.007737 -0.001590 4C 1dx2y2 0.215834 -0.003738 -0.034019 -0.004512 -0.000266 0.006586 4C 1dxy 0.105838 0.023711 -0.020132 -0.016528 -0.062986 0.019051 4C 2dz2 0.051964 -0.079643 -0.094057 0.121243 0.070769 0.033264 4C 2dxz -0.169705 0.198306 -0.087459 -0.045839 -0.084031 -0.089546 4C 2dyz 0.101535 -0.015923 0.078077 -0.001048 0.032461 -0.007036 4C 2dx2y2 0.255862 0.026725 -0.103890 0.027713 0.003635 -0.005747 4C 2dxy 0.099652 0.114846 -0.012551 -0.018704 -0.080550 -0.050617 4C 1f0 -0.064891 0.042718 -0.018700 0.019170 -0.020565 -0.002487 4C 1f+1 -0.099875 -0.010616 -0.016430 -0.011727 0.013308 -0.001673 4C 1f-1 -0.069561 0.000737 -0.000489 0.003792 0.027666 -0.010118 4C 1f+2 0.139453 -0.036023 -0.025726 0.033489 0.042954 -0.006829 4C 1f-2 -0.031971 -0.043568 0.000645 -0.011952 -0.033426 0.013416 4C 1f+3 0.055394 -0.036399 0.009354 0.041703 0.019800 -0.004656 4C 1f-3 -0.138556 -0.044685 0.044221 0.015626 0.031141 -0.008136 5C 1s -0.010849 -0.009282 0.004198 -0.000626 -0.000082 0.001636 5C 2s -0.015708 -0.014492 0.006926 -0.001243 0.000373 0.002397 5C 3s -0.061242 -0.026259 -0.032939 0.039900 -0.070802 0.044094 5C 4s 0.789440 0.624040 -0.090027 -0.161237 0.336411 -0.318431 5C 5s 0.065940 0.131503 -0.030672 0.031925 -0.060142 -0.023645 5C 1pz 0.017236 -0.002910 -0.011648 -0.017074 0.017722 -0.016913 5C 1px -0.006225 0.064009 0.022219 0.049546 -0.044102 0.035715 5C 1py -0.021958 -0.015289 -0.001227 0.015990 -0.015673 0.015673 5C 2pz 0.048229 -0.065622 -0.238057 -0.043326 0.048190 0.056691 5C 2px 0.057360 0.510149 0.067054 0.403411 -0.307327 -0.143574 5C 2py -0.262317 -0.032844 0.227840 0.003062 0.012805 -0.041319 5C 3pz -0.036584 -0.066971 -0.103483 0.049453 0.011300 -0.000841 5C 3px -0.019485 -0.120198 -0.085438 -0.015718 0.050353 0.046286 5C 3py 0.188881 0.117115 0.114859 -0.045914 -0.014845 -0.003915 5C 1dz2 -0.079497 -0.056472 0.008295 -0.029178 0.002907 0.002742 5C 1dxz -0.068324 -0.027359 0.032784 0.041912 -0.012821 0.020662 5C 1dyz -0.011613 -0.005572 0.019430 0.026101 -0.025464 0.015266 5C 1dx2y2 0.052765 0.093558 -0.006595 0.034751 -0.026847 -0.001343 5C 1dxy 0.029746 -0.004877 -0.026235 -0.042794 0.060626 -0.027736 5C 2dz2 0.018248 -0.125193 -0.125843 0.018422 -0.005683 0.053458 5C 2dxz -0.023017 0.067245 0.020373 0.073446 -0.013189 -0.038617 5C 2dyz -0.117740 0.030427 0.059831 0.054063 -0.102936 0.012768 5C 2dx2y2 0.191860 0.174825 -0.140375 0.138815 -0.066160 -0.039173 5C 2dxy 0.024743 -0.167282 -0.100416 -0.052143 0.056459 0.083717 5C 1f0 0.031779 0.016977 0.010608 0.018544 -0.034696 0.010706 5C 1f+1 0.062790 -0.042479 -0.023447 -0.005669 0.035279 -0.006998 5C 1f-1 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0.170677 0.057442 -0.001580 -0.192815 0.137664 0.158572 31O 2dxz 0.113648 0.008333 0.179645 -0.101240 0.066460 0.026939 31O 2dyz -0.162192 0.038077 -0.144014 -0.099307 0.115348 0.126565 31O 2dx2y2 0.153396 -0.056845 0.190917 0.132321 -0.147941 -0.162179 31O 2dxy 0.149077 0.017389 0.124992 -0.116632 0.094772 0.113364 31O 1f0 0.029296 0.000188 0.004151 -0.046000 0.035305 0.019045 31O 1f+1 -0.048099 -0.001066 0.025225 0.009439 0.000081 -0.017181 31O 1f-1 -0.078993 -0.004652 0.018088 -0.007670 0.028386 0.016373 31O 1f+2 -0.025934 0.001343 -0.037987 0.020728 -0.027886 -0.016343 31O 1f-2 0.083654 -0.009311 0.062323 0.056028 -0.048739 -0.051252 31O 1f+3 0.006488 0.015793 -0.003830 -0.004356 -0.005753 -0.010026 31O 1f-3 0.068498 -0.006003 0.057201 0.013018 -0.016357 0.000334 32O 1s 0.000131 -0.001763 0.000905 -0.000127 0.000206 0.002607 32O 2s 0.000705 -0.007281 0.003132 -0.000602 0.000641 0.008663 32O 3s -0.013439 0.138313 -0.044825 0.015140 -0.006877 -0.122812 32O 4s 0.026322 -0.192387 0.139613 -0.036833 0.024529 0.211435 32O 5s 0.045291 -0.959469 -0.181929 -0.090457 -0.072695 0.334247 32O 1pz 0.006666 0.010382 -0.000192 -0.000694 -0.004216 -0.003287 32O 1px 0.007901 -0.016757 0.005977 0.000666 0.000228 0.004323 32O 1py -0.004474 0.047215 -0.004076 -0.004273 0.000469 -0.024880 32O 2pz -0.047234 -0.104201 -0.009139 0.000793 -0.009494 0.044428 32O 2px -0.048408 0.221530 -0.021650 0.012951 -0.002082 -0.099622 32O 2py 0.027672 -0.260025 0.031284 0.002156 -0.002828 0.135196 32O 3pz -0.147487 0.106525 0.021083 -0.004393 -0.134878 -0.053204 32O 3px -0.034726 -0.400591 -0.114320 0.004138 -0.066500 0.135090 32O 3py -0.018185 -0.027150 0.002722 -0.114876 -0.007723 -0.007419 32O 1dz2 -0.095088 -0.108946 0.057322 0.003507 -0.076530 0.018865 32O 1dxz 0.237842 -0.270172 -0.012186 0.035466 0.095883 0.113905 32O 1dyz 0.163805 0.040725 -0.039780 -0.024907 0.105497 -0.001687 32O 1dx2y2 0.034007 0.633589 0.131801 -0.043339 0.070453 -0.240783 32O 1dxy 0.157583 0.024270 0.097231 0.097254 0.041637 0.008654 32O 2dz2 0.059457 -0.008273 -0.045216 -0.015096 0.049195 0.032740 32O 2dxz -0.159030 0.141750 0.014933 -0.038049 -0.064940 -0.056857 32O 2dyz -0.149595 -0.062778 0.025363 0.017431 -0.097117 0.015304 32O 2dx2y2 -0.019714 -0.467561 -0.097251 0.032013 -0.049415 0.188450 32O 2dxy -0.133855 0.056766 -0.084208 -0.060251 -0.037083 -0.046183 32O 1f0 0.024098 -0.142062 -0.003170 -0.004663 0.006368 0.085964 32O 1f+1 -0.032755 0.087401 0.000686 0.002614 -0.011375 -0.056982 32O 1f-1 0.001624 -0.090729 0.003746 -0.012678 0.003411 0.058966 32O 1f+2 0.034370 0.124398 -0.002331 0.002073 0.025519 -0.068281 32O 1f-2 -0.002030 -0.022203 0.011594 -0.009870 -0.005662 0.016216 32O 1f+3 -0.036298 0.041929 -0.008432 -0.004603 -0.010731 -0.030119 32O 1f-3 -0.006269 0.082948 0.001375 0.007537 0.004484 -0.046236 33O 1s 0.002672 -0.000655 0.000965 0.000911 0.001445 0.002183 33O 2s 0.013471 -0.003415 0.003358 0.002391 0.003906 0.007234 33O 3s -0.271032 0.065003 -0.046723 -0.018758 -0.034366 -0.094320 33O 4s 0.904958 -0.177287 0.147987 0.090886 0.139580 0.318026 33O 5s 0.120448 -0.616227 -0.225986 -0.480727 -0.678658 -0.219796 33O 1pz -0.068760 0.012542 -0.000166 -0.003548 0.014495 0.003455 33O 1px 0.048094 -0.031298 0.007881 -0.013222 -0.004149 0.005093 33O 1py -0.014369 0.001641 -0.005677 0.015963 -0.007462 0.002034 33O 2pz 0.460598 -0.117201 0.009797 -0.033678 -0.108634 -0.000187 33O 2px -0.454104 0.175082 -0.041274 0.061650 0.031773 -0.071346 33O 2py 0.057092 -0.032762 -0.004228 -0.069348 0.001361 -0.019551 33O 3pz 0.270513 -0.008743 -0.005593 0.081296 0.090428 0.092407 33O 3px -0.228027 0.231426 0.063912 0.286261 0.395756 0.128202 33O 3py 0.149911 0.121497 0.227238 0.100972 0.187729 0.107174 33O 1dz2 -0.061549 -0.115189 -0.168162 -0.016257 -0.116739 -0.074659 33O 1dxz -0.139232 -0.062789 -0.166244 0.145909 0.025044 0.043206 33O 1dyz 0.060123 0.053662 0.097661 0.122510 0.163679 0.179165 33O 1dx2y2 -0.081745 0.032243 -0.174004 0.302019 0.190122 0.194896 33O 1dxy 0.033076 0.131129 0.249961 0.121073 0.308897 0.262359 33O 2dz2 0.093801 0.053868 0.119151 0.004059 0.061054 0.054851 33O 2dxz -0.142744 0.106110 0.108539 -0.071611 0.031718 -0.033940 33O 2dyz -0.027007 -0.073828 -0.071117 -0.100239 -0.125235 -0.119244 33O 2dx2y2 0.186231 -0.042433 0.137413 -0.240501 -0.148081 -0.135862 33O 2dxy -0.050400 -0.061362 -0.180806 -0.066340 -0.216109 -0.187595 33O 1f0 0.000520 0.037854 0.015105 0.020790 0.011473 -0.001074 33O 1f+1 -0.156281 0.047327 -0.003073 0.006765 0.032234 -0.000295 33O 1f-1 -0.007497 -0.007822 -0.011758 -0.002570 -0.011244 -0.000786 33O 1f+2 0.125318 -0.053009 -0.017935 -0.027699 -0.065531 -0.028604 33O 1f-2 -0.049858 0.038431 -0.021650 0.042649 0.007039 0.018143 33O 1f+3 0.048325 0.001587 0.038830 -0.061490 -0.023832 -0.019455 33O 1f-3 -0.054005 0.023332 -0.035157 0.010444 -0.025008 -0.032640 34O 1s 0.000911 0.001354 0.000896 0.001400 -0.001138 -0.002347 34O 2s 0.004812 0.006766 0.003038 0.003496 -0.002813 -0.007919 34O 3s -0.101613 -0.129880 -0.038438 -0.020904 0.018039 0.105482 34O 4s 0.358103 0.388976 0.129627 0.097888 -0.086753 -0.350487 34O 5s 0.042818 0.620475 -0.187175 -0.844083 0.624028 0.223397 34O 1pz -0.018948 0.006797 0.006014 -0.014777 -0.012942 -0.002597 34O 1px -0.029526 -0.052377 -0.000593 0.016969 -0.017811 0.007836 34O 1py 0.002812 0.009107 0.000729 -0.015338 -0.004838 0.002225 34O 2pz 0.076493 -0.022905 -0.013114 0.028942 0.062507 0.030593 34O 2px 0.256397 0.354922 0.009551 -0.144693 0.118269 -0.086735 34O 2py -0.020574 -0.079325 0.020293 0.099872 -0.017466 -0.022840 34O 3pz -0.124581 -0.123422 -0.035717 0.293099 -0.227474 -0.113500 34O 3px 0.107996 0.258332 -0.088034 -0.280552 0.240022 0.068900 34O 3py -0.137992 0.059199 -0.209084 -0.259580 0.205397 0.160383 34O 1dz2 -0.361302 0.021577 -0.345266 0.048281 0.120483 0.103946 34O 1dxz 0.007885 0.099115 -0.021358 -0.255678 0.136606 0.174583 34O 1dyz 0.143034 0.104025 -0.066097 -0.381437 0.265388 0.293134 34O 1dx2y2 -0.149335 -0.051960 -0.115236 0.088139 -0.019156 -0.033454 34O 1dxy 0.058649 -0.073265 0.173022 0.090014 -0.158034 -0.132727 34O 2dz2 0.204105 -0.084350 0.251791 -0.004190 -0.120549 -0.065317 34O 2dxz 0.030380 -0.060412 0.014949 0.192668 -0.085689 -0.124267 34O 2dyz -0.109063 -0.077785 0.044166 0.273085 -0.191302 -0.204331 34O 2dx2y2 0.205303 0.129019 0.087635 -0.116204 0.056693 0.013203 34O 2dxy -0.050174 -0.031951 -0.116571 -0.020169 0.093386 0.103080 34O 1f0 -0.047033 0.000097 -0.011101 -0.034336 0.011215 0.032151 34O 1f+1 0.027506 -0.068227 0.046882 0.026147 -0.050875 -0.014284 34O 1f-1 0.005999 0.029593 0.020625 -0.042580 -0.005831 0.009644 34O 1f+2 0.039667 0.016173 -0.011931 0.040054 0.009972 -0.002271 34O 1f-2 -0.037424 0.012756 0.010398 0.014482 -0.026441 -0.025243 34O 1f+3 -0.106335 -0.057692 -0.018130 0.049836 -0.050785 -0.017781 34O 1f-3 0.044055 0.098666 0.017911 -0.041668 0.013638 -0.009031 35O 1s 0.002287 0.000439 -0.000120 -0.001219 -0.001580 -0.002119 35O 2s 0.011744 0.002494 0.000492 -0.003125 -0.003778 -0.006824 35O 3s -0.235932 -0.048994 -0.022269 0.022904 0.020298 0.084958 35O 4s 0.770562 0.139347 0.045879 -0.101639 -0.107257 -0.293669 35O 5s -0.040442 0.469834 0.244971 0.649963 0.929678 0.298740 35O 1pz -0.032643 0.002550 0.008205 0.002260 -0.012424 -0.004854 35O 1px -0.069895 -0.025444 -0.011373 -0.010422 -0.031461 0.000016 35O 1py -0.038458 -0.005192 -0.022655 -0.016280 -0.003197 -0.003307 35O 2pz 0.115022 0.019115 -0.008276 0.017201 0.089296 0.039294 35O 2px 0.511770 0.153849 0.089297 0.078115 0.188342 -0.038274 35O 2py 0.228755 0.052760 0.090022 0.103873 0.066536 0.010673 35O 3pz 0.206234 -0.146695 -0.146406 -0.208072 -0.366062 -0.155143 35O 3px 0.108266 0.164032 0.056052 0.292617 0.343988 0.130523 35O 3py 0.251802 0.064199 0.105644 -0.144130 -0.059912 -0.073323 35O 1dz2 -0.116099 -0.086948 -0.292991 0.006760 -0.105264 -0.086767 35O 1dxz -0.090818 0.103431 0.108315 0.252504 0.325620 0.268064 35O 1dyz 0.126204 0.028214 0.134661 -0.232576 -0.256048 -0.206041 35O 1dx2y2 0.036759 -0.117662 -0.086751 -0.123877 -0.222907 -0.174844 35O 1dxy -0.024024 -0.070978 -0.199735 0.039079 0.001018 -0.019466 35O 2dz2 -0.039855 0.045870 0.189505 -0.029450 0.033058 0.056290 35O 2dxz 0.109575 -0.031995 -0.070273 -0.172050 -0.204358 -0.190300 35O 2dyz -0.080460 0.004712 -0.097746 0.172205 0.199896 0.142673 35O 2dx2y2 0.125702 0.099449 0.086696 0.106085 0.209803 0.130253 35O 2dxy 0.162273 0.093805 0.187825 0.018134 0.050939 0.014554 35O 1f0 -0.073876 -0.026272 -0.023180 0.000567 -0.004320 0.002395 35O 1f+1 -0.056999 -0.012279 0.004692 -0.036280 -0.034407 -0.002341 35O 1f-1 -0.040805 -0.017519 -0.018095 -0.028558 -0.025042 -0.028274 35O 1f+2 0.090454 0.033426 -0.012776 -0.024212 -0.000125 -0.018678 35O 1f-2 0.045891 0.010621 -0.030171 0.020865 0.041283 0.017426 35O 1f+3 -0.022848 -0.002292 0.015846 -0.009326 -0.051285 -0.028342 35O 1f-3 -0.144100 -0.058163 -0.080962 -0.043359 -0.067467 -0.027707 690 691 692 693 694 695 6.63861 6.64103 6.75896 6.76354 6.76536 6.77148 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000352 0.000566 0.008730 0.000857 0.000272 -0.001408 0Cu 2s -0.000552 0.001010 0.023215 0.002454 0.001090 -0.004005 0Cu 3s -0.005789 0.009509 0.158922 0.015882 0.005537 -0.026051 0Cu 4s 0.010263 -0.017825 -0.384934 -0.040240 -0.017074 0.065707 0Cu 5s -0.015432 0.059403 1.773528 0.195614 0.092752 -0.308513 0Cu 6s 0.017451 0.031409 -0.431221 -0.048948 -0.012728 0.074114 0Cu 1pz 0.011502 -0.008604 -0.000475 0.002464 -0.000689 0.000575 0Cu 1px 0.001533 -0.004831 0.000930 0.001095 -0.000508 -0.000085 0Cu 1py 0.009600 0.011307 0.000836 0.000671 0.002582 -0.000673 0Cu 2pz -0.046384 0.034510 0.002106 -0.004799 0.001405 -0.004321 0Cu 2px -0.006048 0.019371 -0.007062 -0.003653 0.000243 0.000659 0Cu 2py -0.038584 -0.045678 -0.004904 -0.001298 -0.005185 0.001896 0Cu 3pz 0.062082 -0.043907 -0.004644 -0.050069 0.013407 0.028560 0Cu 3px 0.006426 -0.024243 0.045518 -0.003238 0.019744 -0.004217 0Cu 3py 0.049982 0.062044 0.024103 -0.013787 -0.050606 0.006482 0Cu 1dz2 -0.004530 0.002223 0.009682 0.005100 -0.000163 0.001586 0Cu 1dxz 0.006829 -0.007793 0.014168 -0.003868 0.001261 -0.004818 0Cu 1dyz -0.001752 -0.002995 0.002672 -0.001758 0.003553 0.003174 0Cu 1dx2y2 -0.000755 -0.001381 -0.019247 -0.003745 0.001408 0.003418 0Cu 1dxy 0.006731 0.009133 -0.006354 -0.002761 -0.005288 0.003685 0Cu 2dz2 0.006369 -0.001148 -0.040700 -0.025982 -0.001428 -0.021592 0Cu 2dxz -0.008174 0.014647 -0.055092 0.013926 -0.005273 0.017843 0Cu 2dyz 0.003974 0.003214 -0.017277 -0.014908 -0.016302 -0.060997 0Cu 2dx2y2 0.001532 -0.003821 0.074935 0.011719 -0.005108 -0.021219 0Cu 2dxy -0.008623 -0.015544 0.022828 0.002624 0.018393 -0.033856 0Cu 3dz2 0.023703 -0.026247 0.207469 0.145685 0.024524 0.210062 0Cu 3dxz -0.045506 0.010085 0.245165 -0.036135 0.021601 -0.085593 0Cu 3dyz -0.003741 0.021849 0.126885 0.215487 0.082785 0.603754 0Cu 3dx2y2 -0.000589 0.051112 -0.342074 -0.028551 0.009254 0.147134 0Cu 3dxy -0.040491 -0.026503 -0.098507 0.051178 -0.044509 0.280333 0Cu 4pz 0.505185 -0.402372 -0.005778 0.511303 -0.130951 -0.170874 0Cu 4px 0.087325 -0.240056 -0.239511 0.092428 -0.166546 0.015749 0Cu 4py 0.443182 0.484301 -0.124689 0.131442 0.524622 -0.089144 0Cu 4dz2 0.079306 -0.094574 -0.002555 -0.125230 -0.004422 -0.276159 0Cu 4dxz -0.162150 0.061627 0.061627 0.099819 -0.012072 -0.017830 0Cu 4dyz 0.040958 0.027817 -0.109758 -0.226328 -0.135824 -0.801763 0Cu 4dx2y2 0.028286 0.130700 -0.133585 -0.026845 -0.046948 -0.099440 0Cu 4dxy -0.101294 -0.124312 -0.074429 -0.043729 0.066571 -0.340458 0Cu 1f0 0.019066 0.060149 0.017253 0.001317 0.058124 0.017598 0Cu 1f+1 0.025437 -0.011908 -0.020724 0.004909 -0.000467 -0.031697 0Cu 1f-1 0.113169 0.010685 -0.013970 0.091218 0.045888 0.006003 0Cu 1f+2 -0.060542 0.079874 -0.008799 -0.058436 0.046708 0.041724 0Cu 1f-2 0.044465 0.067575 -0.024553 -0.015867 0.056541 -0.077480 0Cu 1f+3 0.008578 -0.065863 -0.024981 0.028077 -0.044461 0.004011 0Cu 1f-3 0.018611 0.024841 -0.012914 0.015762 0.023888 0.040786 1Cu 1s 0.000452 -0.000584 0.008797 0.000840 0.000320 -0.001489 1Cu 2s 0.000748 -0.001073 0.023579 0.002454 0.001191 -0.004188 1Cu 3s 0.007492 -0.009860 0.160436 0.015644 0.006379 -0.027481 1Cu 4s -0.013704 0.018793 -0.389584 -0.040092 -0.018775 0.068511 1Cu 5s 0.022284 -0.065108 1.784281 0.196566 0.096175 -0.310979 1Cu 6s -0.015025 -0.029553 -0.416287 -0.047376 -0.013553 0.070727 1Cu 1pz 0.011775 -0.008810 0.000368 -0.002084 0.000550 -0.000621 1Cu 1px 0.001747 -0.004921 -0.000690 -0.000926 0.000395 0.000122 1Cu 1py 0.009930 0.011552 -0.000843 -0.000584 -0.002131 0.000598 1Cu 2pz -0.047300 0.035158 -0.001646 0.003076 -0.000787 0.004560 1Cu 2px -0.006953 0.019612 0.006019 0.002894 0.000268 -0.000851 1Cu 2py -0.039768 -0.046402 0.004933 0.000899 0.003150 -0.001548 1Cu 3pz 0.063806 -0.044730 0.003861 0.052676 -0.014287 -0.028891 1Cu 3px 0.008708 -0.024312 -0.042746 0.004754 -0.020404 0.005067 1Cu 3py 0.052208 0.062514 -0.023859 0.014304 0.053762 -0.007133 1Cu 1dz2 0.006478 -0.003757 0.010557 0.005868 -0.000253 0.001559 1Cu 1dxz -0.010519 0.009777 0.015789 -0.004416 0.001554 -0.004808 1Cu 1dyz 0.002298 0.004071 0.002956 -0.001263 0.003903 0.004144 1Cu 1dx2y2 0.000840 0.003166 -0.021263 -0.004144 0.001643 0.003908 1Cu 1dxy -0.009456 -0.011325 -0.007220 -0.003037 -0.006182 0.004244 1Cu 2dz2 -0.011990 0.005563 -0.044138 -0.028080 -0.001420 -0.022356 1Cu 2dxz 0.018929 -0.020372 -0.060409 0.014616 -0.006032 0.018350 1Cu 2dyz -0.005285 -0.006517 -0.018655 -0.017001 -0.017249 -0.065556 1Cu 2dx2y2 -0.001707 -0.001393 0.081898 0.012780 -0.005317 -0.023197 1Cu 2dxy 0.016747 0.021880 0.025716 0.002867 0.020129 -0.036181 1Cu 3dz2 -0.010325 0.015927 0.219304 0.149401 0.025902 0.215715 1Cu 3dxz 0.019447 0.003479 0.259407 -0.032619 0.022753 -0.088468 1Cu 3dyz 0.004330 -0.012423 0.132750 0.222827 0.084093 0.619850 1Cu 3dx2y2 0.000498 -0.037546 -0.362269 -0.030369 0.006999 0.153544 1Cu 3dxy 0.019007 0.011673 -0.106533 0.053299 -0.043596 0.287559 1Cu 4pz 0.455544 -0.367530 0.000738 -0.476752 0.119141 0.161698 1Cu 4px 0.070913 -0.223153 0.223452 -0.087802 0.153868 -0.023299 1Cu 4py 0.400583 0.449345 0.116791 -0.120332 -0.487801 0.084440 1Cu 4dz2 -0.067083 0.079411 0.007520 -0.124105 0.002684 -0.256304 1Cu 4dxz 0.125809 -0.043347 0.071923 0.111026 -0.011877 -0.025751 1Cu 4dyz -0.045803 -0.007358 -0.102898 -0.207224 -0.131188 -0.748404 1Cu 4dx2y2 -0.025719 -0.111466 -0.151452 -0.027629 -0.056950 -0.094366 1Cu 4dxy 0.069280 0.103687 -0.080838 -0.035655 0.079183 -0.322197 1Cu 1f0 0.019203 0.055843 -0.017339 -0.002030 -0.052825 -0.016943 1Cu 1f+1 0.026655 -0.012990 0.020367 -0.003765 0.000518 0.030306 1Cu 1f-1 0.106542 0.009942 0.012655 -0.083733 -0.041486 -0.007034 1Cu 1f+2 -0.057851 0.075736 0.010146 0.052519 -0.042197 -0.039326 1Cu 1f-2 0.042072 0.065410 0.023504 0.015631 -0.050641 0.074203 1Cu 1f+3 0.007637 -0.064197 0.024978 -0.025480 0.040324 -0.004476 1Cu 1f-3 0.020487 0.025359 0.013286 -0.014825 -0.021812 -0.039598 2C 1s -0.002111 -0.000108 0.002206 0.001563 0.000463 0.003849 2C 2s 0.001987 -0.000462 -0.000258 0.000443 0.000153 0.001866 2C 3s -0.374506 0.034858 0.181692 0.106653 0.027741 0.221527 2C 4s 2.018637 -0.195957 -1.130788 -0.635429 -0.173634 -1.331192 2C 5s 0.003409 -0.007914 0.494620 0.590667 0.159203 1.448448 2C 1pz -0.052473 0.004647 0.025162 0.018254 0.006030 0.020695 2C 1px -0.009941 0.000248 0.010557 -0.018676 -0.008770 0.013118 2C 1py -0.031826 0.006555 0.013292 0.000902 -0.000279 0.011967 2C 2pz 1.194405 -0.116446 -0.742340 -0.485210 -0.161404 -0.810073 2C 2px 0.204596 -0.008801 -0.206171 0.181762 0.125644 -0.265500 2C 2py 0.823976 -0.129186 -0.489355 -0.190195 -0.042212 -0.516530 2C 3pz 0.129065 -0.018359 0.097957 0.093943 0.009872 0.254766 2C 3px 0.009414 -0.010002 0.044139 0.054855 0.050931 0.060463 2C 3py 0.124867 -0.018580 -0.030201 0.032492 0.023755 0.103570 2C 1dz2 0.038985 -0.008171 -0.016003 -0.048335 -0.012502 -0.016656 2C 1dxz 0.017573 -0.004217 -0.022564 0.053707 0.013519 -0.035401 2C 1dyz 0.044859 -0.000648 -0.024429 -0.019772 -0.008358 -0.035198 2C 1dx2y2 -0.015491 -0.001945 0.011150 0.006687 -0.002344 0.014094 2C 1dxy 0.005581 -0.000904 -0.012107 0.047158 0.021996 -0.022404 2C 2dz2 0.276414 -0.035195 -0.141107 -0.209486 -0.066195 -0.132435 2C 2dxz 0.105234 -0.030844 -0.093374 0.189539 0.061996 -0.118367 2C 2dyz 0.413525 -0.040439 -0.283345 -0.167763 -0.021082 -0.328413 2C 2dx2y2 -0.119275 0.034393 0.067013 0.034479 0.050783 0.066912 2C 2dxy 0.069194 0.003606 -0.083475 0.146076 -0.026058 -0.136897 2C 1f0 0.021186 -0.005272 0.004241 -0.107547 -0.022722 0.018229 2C 1f+1 0.012310 -0.004107 -0.038039 0.085992 0.018713 -0.060036 2C 1f-1 0.071092 -0.005941 -0.029463 -0.051514 -0.020546 -0.044594 2C 1f+2 -0.030069 -0.002459 0.018748 0.058413 0.011819 0.025682 2C 1f-2 0.024426 -0.000195 -0.028502 0.101002 0.037233 -0.058533 2C 1f+3 0.004300 -0.005570 -0.015241 0.042175 0.021648 -0.016313 2C 1f-3 0.003632 0.008654 -0.005525 -0.025313 -0.004699 -0.015272 3C 1s -0.000066 0.002076 0.000917 -0.001396 -0.000064 -0.004185 3C 2s -0.000484 -0.002016 -0.000901 -0.000618 -0.000200 -0.001409 3C 3s 0.040024 0.371757 0.111654 -0.088279 0.002416 -0.271106 3C 4s -0.227374 -2.003032 -0.706485 0.520091 -0.007039 1.634840 3C 5s 0.001612 -0.015227 0.097171 -0.532098 -0.071905 -1.566963 3C 1pz 0.006535 0.029471 0.008649 0.000373 -0.007949 -0.013573 3C 1px 0.003238 0.017813 0.005968 -0.012011 0.022849 -0.008386 3C 1py -0.005070 -0.051888 -0.018502 0.007030 0.005836 0.031345 3C 2pz -0.130920 -0.743740 -0.288401 0.110187 0.094473 0.580445 3C 2px -0.066968 -0.457074 -0.190803 0.256750 -0.285423 0.348096 3C 2py 0.129161 1.167637 0.486867 -0.291149 -0.068265 -1.050853 3C 3pz -0.013629 -0.109507 -0.038323 -0.050914 -0.010725 -0.077339 3C 3px -0.014412 -0.075100 -0.035651 0.020078 -0.037006 -0.069399 3C 3py 0.017665 0.121839 -0.033517 0.091409 0.011788 0.281693 3C 1dz2 0.005508 0.011666 0.002653 -0.014031 0.027415 -0.005403 3C 1dxz 0.001177 -0.016772 -0.006925 0.022933 -0.036023 0.012996 3C 1dyz 0.001202 0.037857 0.012097 -0.003767 -0.028682 -0.037071 3C 1dx2y2 0.008052 0.038583 0.016038 0.002183 -0.042315 -0.037541 3C 1dxy 0.001884 0.026546 0.006445 -0.022409 0.060781 -0.026007 3C 2dz2 -0.000754 0.080726 0.022925 -0.010484 0.090005 -0.100196 3C 2dxz -0.036113 -0.143153 -0.048396 0.014644 -0.130473 0.143826 3C 2dyz 0.034769 0.362481 0.162041 -0.088661 -0.112831 -0.367721 3C 2dx2y2 0.051864 0.252602 0.103013 -0.023096 -0.149641 -0.177381 3C 2dxy 0.029870 0.227973 0.098542 -0.149581 0.215011 -0.207082 3C 1f0 0.007977 0.041102 0.011383 -0.015408 -0.003158 -0.024970 3C 1f+1 0.009203 0.000738 0.000761 0.008437 0.016211 0.011473 3C 1f-1 -0.002831 0.000973 0.004476 0.016633 -0.048577 -0.010119 3C 1f+2 0.002111 0.051287 0.010359 0.015259 -0.092628 -0.046004 3C 1f-2 -0.000194 0.031809 0.013280 -0.040660 0.064422 -0.041514 3C 1f+3 -0.002401 -0.035835 -0.008038 0.038886 -0.111793 0.049056 3C 1f-3 0.006317 0.019233 0.018978 0.021651 -0.115458 -0.033966 4C 1s 0.006081 0.000310 0.000737 -0.001244 -0.000058 -0.001732 4C 2s 0.000864 0.001295 0.006459 0.001630 0.001068 0.006878 4C 3s 0.870312 -0.076649 -0.565543 -0.354479 -0.097205 -0.822148 4C 4s -4.393083 0.351922 2.655848 1.715217 0.449710 3.814449 4C 5s -0.529208 0.091514 0.485422 0.446552 0.153299 1.271255 4C 1pz -0.061799 -0.001052 0.022333 0.029284 0.008254 0.012790 4C 1px -0.015921 -0.004842 0.012252 -0.047626 -0.015737 0.015831 4C 1py -0.035649 0.014363 0.014764 -0.003466 -0.001635 0.009254 4C 2pz 0.422040 -0.104192 -0.149188 -0.210949 -0.084191 0.052159 4C 2px 0.010219 -0.055134 -0.129765 0.560689 0.191211 -0.211427 4C 2py 0.199155 -0.003540 -0.091880 0.110825 0.036066 -0.030439 4C 3pz -0.027701 0.032254 0.679926 0.724293 0.226412 1.767959 4C 3px 0.013432 0.034947 0.144196 -0.002932 -0.001464 0.362295 4C 3py -0.050177 -0.021453 0.518259 0.453553 0.126767 1.231582 4C 1dz2 0.047185 -0.022726 -0.013451 0.040488 0.043766 -0.021267 4C 1dxz 0.074841 -0.013793 0.002862 -0.095135 -0.075029 -0.006086 4C 1dyz -0.014409 0.012873 0.016462 0.019097 -0.031472 0.019537 4C 1dx2y2 -0.120573 -0.010120 0.027278 0.032368 -0.044819 0.054630 4C 1dxy -0.063773 0.000976 0.026900 -0.063967 0.051439 0.057947 4C 2dz2 -0.342539 0.050427 0.362881 -0.177598 0.027683 0.401791 4C 2dxz -0.032727 0.011125 -0.025319 0.542241 0.061858 -0.201048 4C 2dyz -0.734363 0.076759 0.569612 0.314319 -0.010928 0.623266 4C 2dx2y2 -0.134787 -0.007135 -0.013261 0.114413 -0.103757 0.130753 4C 2dxy -0.328534 0.013987 0.112532 0.459684 0.341992 0.165497 4C 1f0 0.055909 0.003173 -0.074151 0.157032 0.140743 -0.135915 4C 1f+1 0.126530 0.021359 -0.031506 -0.241552 -0.154223 -0.075239 4C 1f-1 0.054374 -0.006433 -0.009097 0.059620 -0.030787 -0.068254 4C 1f+2 -0.090375 -0.004810 0.061761 -0.067684 -0.071283 0.153202 4C 1f-2 0.016578 -0.032221 0.044485 -0.261052 -0.035153 0.088583 4C 1f+3 -0.000689 0.038800 0.043206 -0.205027 0.029023 0.079232 4C 1f-3 0.094540 -0.042850 -0.052817 -0.083760 0.003809 -0.088742 5C 1s 0.000475 -0.005657 0.001622 0.000700 -0.000073 0.001429 5C 2s 0.001501 -0.000275 0.005058 -0.002247 -0.000729 -0.008254 5C 3s -0.080816 -0.867503 -0.315212 0.298419 0.031985 0.962718 5C 4s 0.365324 4.362021 1.463969 -1.387916 -0.126569 -4.509287 5C 5s 0.088674 0.539912 0.083778 -0.385903 -0.128178 -1.382807 5C 1pz 0.015500 0.028171 0.006743 0.003462 -0.015537 -0.008957 5C 1px 0.002705 0.027548 0.013121 -0.022458 0.054414 -0.014653 5C 1py 0.000922 -0.059791 -0.015684 0.003898 0.008025 0.023109 5C 2pz -0.008698 -0.190333 -0.031415 -0.057093 0.157365 0.004403 5C 2px -0.024858 -0.124585 -0.056655 0.180138 -0.620561 -0.037034 5C 2py 0.134668 0.403229 0.192343 0.004334 -0.116791 -0.102481 5C 3pz -0.029910 0.048619 0.127086 -0.341644 -0.126415 -1.192462 5C 3px 0.020568 0.018164 0.091940 -0.290952 0.083278 -0.790600 5C 3py -0.042251 -0.026408 -0.167290 0.576753 0.174478 1.916997 5C 1dz2 0.019518 -0.069162 0.009894 -0.012284 -0.043008 0.058545 5C 1dxz 0.005945 -0.071717 -0.014102 0.062529 0.059443 0.002944 5C 1dyz -0.013821 -0.043402 -0.014066 -0.003934 0.044070 0.044384 5C 1dx2y2 0.018057 0.111663 0.006115 -0.034584 0.054185 -0.048313 5C 1dxy 0.004453 0.031030 -0.010521 0.083093 -0.079081 -0.034630 5C 2dz2 -0.026785 -0.351198 -0.070214 -0.052606 0.168165 0.409166 5C 2dxz 0.021676 0.022269 0.051784 0.260537 -0.226462 -0.110806 5C 2dyz -0.076112 -0.727298 -0.341819 0.305515 -0.234590 0.796895 5C 2dx2y2 -0.046662 -0.148868 -0.172300 0.145536 -0.357381 0.151209 5C 2dxy -0.048068 -0.306871 -0.212374 0.065691 0.574191 0.258294 5C 1f0 -0.016703 -0.016662 -0.012353 -0.032078 -0.094721 0.072469 5C 1f+1 -0.044261 -0.071277 -0.043761 0.083629 0.059876 0.066985 5C 1f-1 -0.018730 -0.001703 -0.033088 0.007043 0.133242 -0.008549 5C 1f+2 0.034972 0.029548 -0.012087 -0.057560 0.252167 -0.026044 5C 1f-2 0.002499 0.090286 0.020662 -0.049134 -0.120891 -0.088971 5C 1f+3 -0.003500 -0.111700 -0.004482 -0.116111 0.229513 0.181259 5C 1f-3 -0.031428 0.104184 0.009907 -0.158507 0.254651 -0.108146 6C 1s -0.000399 0.005692 0.001534 0.000780 -0.000251 0.001420 6C 2s -0.001319 0.000303 0.004872 -0.002019 -0.001308 -0.008289 6C 3s 0.072860 0.871866 -0.314070 0.283987 0.078388 0.965340 6C 4s -0.333373 -4.384762 1.466133 -1.321485 -0.345846 -4.521665 6C 5s -0.093282 -0.528048 0.086251 -0.384766 -0.157550 -1.379796 6C 1pz 0.015483 0.031133 -0.008548 -0.002998 0.016199 0.009933 6C 1px 0.001927 0.019716 -0.008484 0.021726 -0.053628 0.011240 6C 1py 0.001231 -0.062012 0.016885 -0.003230 -0.009415 -0.023894 6C 2pz 0.000059 -0.161185 0.027180 0.054594 -0.160255 0.017529 6C 2px -0.037804 -0.232993 0.071050 -0.195728 0.610910 -0.013651 6C 2py 0.122807 0.387809 -0.186415 -0.019517 0.127055 0.095477 6C 3pz -0.031331 0.046680 -0.130411 0.338083 0.133639 1.201833 6C 3px 0.019176 0.032568 -0.078478 0.285402 -0.078559 0.774721 6C 3py -0.039993 -0.025712 0.169315 -0.575403 -0.181148 -1.924190 6C 1dz2 -0.019467 0.067442 0.009202 -0.011925 -0.041151 0.058144 6C 1dxz -0.005785 0.075161 -0.014201 0.062898 0.059764 0.002457 6C 1dyz 0.013794 0.046587 -0.013749 -0.004751 0.046969 0.044378 6C 1dx2y2 -0.017929 -0.107977 0.007329 -0.034522 0.054205 -0.048917 6C 1dxy -0.005202 -0.037219 -0.011393 0.082684 -0.078353 -0.033528 6C 2dz2 0.023788 0.334333 -0.069272 -0.052949 0.182315 0.401325 6C 2dxz -0.019261 0.003835 0.047552 0.267974 -0.232668 -0.103251 6C 2dyz 0.072458 0.756842 -0.343566 0.293294 -0.193475 0.808668 6C 2dx2y2 0.048745 0.185463 -0.175012 0.146739 -0.340485 0.161891 6C 2dxy 0.034884 0.256616 -0.206549 0.053861 0.591059 0.238893 6C 1f0 -0.019125 -0.024567 0.014914 0.032332 0.091656 -0.077855 6C 1f+1 -0.041828 -0.065596 0.042748 -0.080033 -0.063351 -0.066183 6C 1f-1 -0.017365 0.001941 0.028640 -0.003412 -0.132845 0.012638 6C 1f+2 0.037092 0.043227 0.003759 0.057553 -0.251664 0.040484 6C 1f-2 0.001615 0.092258 -0.017005 0.048257 0.124336 0.084558 6C 1f+3 -0.001894 -0.097072 -0.004046 0.119633 -0.232966 -0.168930 6C 1f-3 -0.031040 0.116887 -0.019405 0.161944 -0.250016 0.120295 7C 1s -0.005856 -0.000372 0.000740 -0.001149 0.000007 -0.001767 7C 2s -0.000457 -0.001400 0.006417 0.002064 0.001250 0.006732 7C 3s -0.869442 0.075440 -0.555881 -0.396562 -0.110167 -0.807493 7C 4s 4.372152 -0.342469 2.607159 1.915322 0.509321 3.743596 7C 5s 0.537766 -0.096914 0.481156 0.462121 0.150990 1.265143 7C 1pz -0.064040 -0.000767 -0.023069 -0.031316 -0.009375 -0.013250 7C 1px -0.005664 -0.006913 -0.008047 0.048954 0.015734 -0.013171 7C 1py -0.033058 0.013649 -0.013651 0.002855 0.001967 -0.008633 7C 2pz 0.383231 -0.096391 0.139573 0.215216 0.092813 -0.068273 7C 2px 0.127712 -0.075807 0.144463 -0.540514 -0.182277 0.260085 7C 2py 0.223544 -0.006121 0.094672 -0.101848 -0.037724 0.039987 7C 3pz -0.025686 0.036229 -0.682962 -0.738310 -0.229559 -1.772793 7C 3px 0.003769 0.035316 -0.126093 0.014635 0.007890 -0.338806 7C 3py -0.052805 -0.019590 -0.511329 -0.460163 -0.130496 -1.223128 7C 1dz2 -0.041554 0.021376 -0.014937 0.041362 0.044053 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-0.019081 -0.024616 0.025383 -0.004288 33O 2pz -0.392995 0.064634 -0.154400 0.055846 0.109791 -0.309929 33O 2px 0.415500 -0.006557 0.264010 0.088339 0.069838 0.406100 33O 2py -0.077734 -0.059088 0.023390 0.115138 -0.087224 -0.052377 33O 3pz 0.127646 -0.039873 0.249646 0.244270 0.176109 -0.080298 33O 3px 0.535131 -0.062604 0.501978 0.126064 0.079776 0.885515 33O 3py 0.301193 -0.006296 0.369683 0.261919 -0.034916 0.304920 33O 1dz2 0.050440 -0.062399 -0.055910 0.251467 0.014984 -0.130073 33O 1dxz 0.160291 -0.011999 0.096022 0.066587 0.104937 0.109708 33O 1dyz 0.433322 0.002934 0.239468 0.408599 0.207370 0.099237 33O 1dx2y2 0.116274 -0.017188 0.143742 -0.121788 0.059050 0.134208 33O 1dxy 0.343656 -0.070584 0.305149 0.131610 -0.107703 0.201022 33O 2dz2 -0.039118 0.058968 0.027263 -0.093374 0.078889 0.067881 33O 2dxz 0.038414 -0.006888 -0.008406 -0.030923 -0.101569 0.056473 33O 2dyz -0.328355 -0.012382 -0.213068 -0.261072 -0.187391 -0.131904 33O 2dx2y2 -0.198055 0.013370 -0.156836 -0.020233 -0.106169 -0.185191 33O 2dxy -0.247927 0.068777 -0.246298 -0.205905 0.116307 -0.132928 33O 1f0 0.005236 0.036129 -0.000876 0.093035 0.083432 0.007971 33O 1f+1 0.012878 -0.022296 -0.015819 -0.097404 -0.117757 -0.006988 33O 1f-1 -0.024214 -0.004381 0.013777 0.036983 -0.006543 0.019995 33O 1f+2 -0.046652 0.015879 -0.021053 -0.112233 -0.025675 -0.015512 33O 1f-2 0.037586 0.034213 0.008211 -0.102747 0.062766 0.024521 33O 1f+3 -0.034418 0.000350 -0.012109 -0.124496 -0.061805 0.000709 33O 1f-3 -0.039569 0.023957 -0.040358 -0.101188 0.045492 0.003853 34O 1s -0.000199 -0.000814 0.000138 -0.000602 0.000645 -0.000922 34O 2s -0.000643 -0.000501 0.000529 -0.001426 0.002663 -0.001382 34O 3s 0.007242 -0.052480 -0.009172 0.009281 -0.082011 -0.041279 34O 4s -0.036267 0.094383 0.178104 -0.151403 0.587410 -0.006162 34O 5s 0.113620 1.540677 -1.003881 0.701138 0.088323 2.472233 34O 1pz 0.014354 -0.002957 -0.015335 -0.020727 -0.014256 0.038288 34O 1px 0.000475 -0.070382 0.024617 -0.019773 -0.000368 -0.044694 34O 1py 0.011051 0.021945 0.021176 -0.027905 0.006078 -0.012467 34O 2pz -0.059742 0.003306 0.041515 0.074456 0.076996 -0.127511 34O 2px 0.001829 0.505363 -0.130536 0.116115 0.239043 0.488850 34O 2py -0.046074 -0.134118 -0.045531 0.104992 -0.123495 -0.062889 34O 3pz -0.007514 -0.300055 0.257341 -0.023742 -0.014161 -0.576658 34O 3px 0.029147 0.297091 -0.019096 0.128101 0.385125 0.660585 34O 3py 0.046930 0.353205 -0.370790 0.239093 -0.041094 0.514780 34O 1dz2 0.030315 0.132482 -0.087987 0.100150 -0.033159 0.045712 34O 1dxz 0.066445 0.063491 -0.084405 -0.177337 0.185936 0.192999 34O 1dyz 0.027816 0.514005 -0.304313 0.164693 -0.199290 0.399528 34O 1dx2y2 0.045937 0.181093 -0.066254 0.075049 -0.170231 0.128797 34O 1dxy 0.030591 -0.002846 0.043426 -0.047354 -0.305025 -0.032779 34O 2dz2 -0.021416 -0.184995 0.088870 -0.113788 -0.001396 -0.127994 34O 2dxz -0.072228 -0.083763 0.080830 0.163487 -0.036948 -0.231661 34O 2dyz -0.016885 -0.381879 0.255603 -0.153255 0.156988 -0.340881 34O 2dx2y2 -0.036097 0.012250 0.026966 0.020023 0.124327 0.030586 34O 2dxy -0.036513 -0.025166 -0.045726 0.124659 0.100480 -0.024858 34O 1f0 0.029220 0.034071 -0.038074 -0.024125 -0.089023 0.103556 34O 1f+1 -0.004398 -0.039644 0.008725 -0.038635 0.037535 -0.006259 34O 1f-1 0.022492 0.016242 -0.000432 -0.036071 0.027161 0.005448 34O 1f+2 -0.035379 -0.010507 0.010422 0.039016 0.119240 -0.071429 34O 1f-2 0.017031 -0.048885 0.020162 -0.035641 -0.004844 0.021123 34O 1f+3 0.030324 -0.023418 0.023815 -0.110713 0.112811 -0.039471 34O 1f-3 0.014342 0.002133 0.036629 -0.118207 0.106281 -0.023606 35O 1s 0.000634 -0.000238 0.000327 -0.000376 -0.000186 0.000948 35O 2s -0.000167 -0.000793 0.000742 -0.002347 -0.000769 0.001707 35O 3s 0.063671 0.009319 -0.001224 0.094066 0.026941 0.021858 35O 4s -0.142354 -0.042037 0.233321 -0.545826 -0.160215 0.091892 35O 5s -1.543717 0.107737 -1.624381 -0.942513 -0.262096 -1.898778 35O 1pz 0.014010 -0.009048 -0.034364 -0.006322 0.018897 -0.026537 35O 1px 0.062278 -0.006546 0.038459 0.015480 0.015842 0.034500 35O 1py 0.034552 0.014770 -0.006111 0.016972 -0.029579 -0.003387 35O 2pz -0.081488 0.036929 0.092570 -0.077992 -0.105620 0.065883 35O 2px -0.471578 0.030621 -0.234334 -0.349859 -0.142516 -0.341730 35O 2py -0.243312 -0.059419 -0.037708 -0.240775 0.062403 -0.094338 35O 3pz 0.403338 -0.051401 0.559743 0.250755 -0.020547 0.491059 35O 3px -0.387751 0.022183 -0.260157 -0.533731 -0.220334 -0.531035 35O 3py 0.104855 0.003719 0.250853 -0.095909 0.093981 0.109198 35O 1dz2 0.285819 -0.057143 0.235160 -0.043164 -0.059280 0.207541 35O 1dxz -0.198859 -0.010063 -0.196333 -0.324599 -0.008497 -0.092307 35O 1dyz 0.426990 -0.049018 0.372258 -0.171847 0.012714 0.284999 35O 1dx2y2 0.045782 -0.061462 0.058390 0.153073 0.160469 -0.025082 35O 1dxy 0.038284 0.036032 0.025175 -0.055804 -0.170090 -0.000827 35O 2dz2 -0.125393 0.041101 -0.153251 0.064056 0.045953 -0.096793 35O 2dxz 0.149650 0.015694 0.211649 0.142548 -0.084032 0.142346 35O 2dyz -0.319460 0.038672 -0.293116 0.073155 -0.048307 -0.222547 35O 2dx2y2 -0.149587 0.067618 -0.124310 -0.099782 -0.178032 -0.109370 35O 2dxy -0.136335 -0.044476 -0.054288 -0.075023 0.166031 -0.069989 35O 1f0 -0.002825 0.000428 -0.061008 0.065626 0.069341 -0.077932 35O 1f+1 -0.002607 0.016578 0.022411 -0.059098 -0.030377 0.054514 35O 1f-1 0.021846 0.018033 0.030797 0.019549 -0.037655 0.028261 35O 1f+2 0.037659 0.025218 0.065150 -0.055849 -0.082363 0.062781 35O 1f-2 -0.028505 0.012918 0.044498 -0.058871 -0.063025 0.082048 35O 1f+3 0.029077 -0.055223 0.076067 -0.114592 0.092739 0.094055 35O 1f-3 0.043071 0.009520 0.020520 -0.021989 -0.055718 0.021632 696 697 698 699 700 701 6.80562 6.81391 6.81485 6.82459 6.85875 6.87478 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000997 0.000377 -0.000271 -0.000561 0.001647 -0.015718 0Cu 2s -0.002275 0.000699 -0.000413 -0.001268 0.003363 -0.032505 0Cu 3s -0.017547 0.006372 -0.004427 -0.009844 0.028359 -0.271388 0Cu 4s 0.038427 -0.012479 0.008119 0.022338 -0.057429 0.548560 0Cu 5s -0.142041 0.033633 -0.003266 -0.123538 0.180434 -1.584567 0Cu 6s 0.031981 -0.012954 0.038075 0.038225 0.016399 -0.022660 0Cu 1pz 0.000031 -0.000748 -0.000375 -0.000360 -0.000005 0.001751 0Cu 1px 0.000159 0.000018 0.000284 -0.000266 0.000107 -0.004902 0Cu 1py 0.000168 0.000058 -0.000415 0.000124 0.000050 -0.000950 0Cu 2pz -0.000206 0.003776 0.001741 0.001388 0.000054 -0.008126 0Cu 2px -0.000608 -0.000028 -0.001240 0.001492 -0.000599 0.022933 0Cu 2py -0.000514 -0.000427 0.002334 -0.000406 -0.000262 0.004346 0Cu 3pz 0.001202 -0.018151 -0.007510 -0.001536 -0.000478 0.024532 0Cu 3px 0.000595 -0.002328 0.003194 -0.006558 0.002720 -0.070241 0Cu 3py -0.000963 0.004882 -0.015048 -0.000304 0.000937 -0.011841 0Cu 1dz2 -0.000871 -0.006533 -0.004251 0.023610 0.000800 -0.006696 0Cu 1dxz -0.001121 0.010937 0.007943 0.010209 0.001281 -0.007563 0Cu 1dyz 0.000295 0.003548 -0.003998 -0.010669 0.000220 -0.004662 0Cu 1dx2y2 0.000768 0.005151 -0.003152 0.017732 -0.001197 0.010787 0Cu 1dxy 0.000723 -0.006570 0.011579 0.003959 -0.000458 0.003256 0Cu 2dz2 0.002702 0.015733 0.011030 -0.069938 -0.003870 0.035001 0Cu 2dxz 0.004421 -0.028013 -0.019745 -0.029039 -0.005288 0.038171 0Cu 2dyz -0.002642 -0.009212 0.011400 0.031592 -0.001361 0.023241 0Cu 2dx2y2 -0.004171 -0.011517 0.008111 -0.054779 0.005862 -0.054565 0Cu 2dxy -0.003438 0.016423 -0.028196 -0.012697 0.002351 -0.016525 0Cu 3dz2 -0.005588 -0.018440 -0.019077 0.123768 0.016631 -0.159186 0Cu 3dxz -0.019931 0.044431 0.028932 0.044854 0.021259 -0.171183 0Cu 3dyz 0.022160 0.016354 -0.025165 -0.060900 0.006235 -0.101991 0Cu 3dx2y2 0.025996 0.009368 -0.012479 0.113547 -0.027849 0.248473 0Cu 3dxy 0.020144 -0.024620 0.035111 0.030189 -0.011277 0.077545 0Cu 4pz -0.007108 0.282207 0.150409 0.005672 0.006674 -0.129603 0Cu 4px 0.001140 0.099922 -0.023233 0.043575 -0.020259 0.341098 0Cu 4py 0.006657 -0.135435 0.291960 -0.001723 0.001584 0.025800 0Cu 4dz2 -0.007609 0.113296 0.016543 0.011722 0.014646 -0.107993 0Cu 4dxz 0.008050 -0.096909 -0.100998 -0.013248 0.011210 -0.112447 0Cu 4dyz -0.044887 0.058226 0.029404 0.049098 0.024956 -0.129347 0Cu 4dx2y2 -0.018439 -0.084033 0.086988 0.039962 -0.014802 0.142024 0Cu 4dxy -0.022006 0.077976 -0.100980 0.057133 0.001004 -0.001317 0Cu 1f0 0.001677 -0.003404 0.009230 -0.000188 0.001270 -0.014670 0Cu 1f+1 -0.000206 0.011060 0.007768 0.001785 -0.001153 0.012883 0Cu 1f-1 0.002803 0.006710 0.017317 0.002080 -0.000462 -0.001703 0Cu 1f+2 0.002882 -0.019026 -0.007492 0.002100 -0.001326 0.013799 0Cu 1f-2 -0.000236 -0.011089 0.015449 -0.000134 -0.000820 0.009784 0Cu 1f+3 0.000129 0.015109 -0.007856 -0.003364 -0.001920 0.018241 0Cu 1f-3 0.002902 -0.006503 0.012957 -0.001715 -0.001196 0.011540 1Cu 1s -0.001060 -0.000338 0.000270 -0.000576 -0.001479 0.015319 1Cu 2s -0.002408 -0.000620 0.000397 -0.001311 -0.002966 0.031640 1Cu 3s -0.018638 -0.005697 0.004397 -0.010119 -0.025385 0.264424 1Cu 4s 0.040674 0.011099 -0.007897 0.023032 0.050696 -0.533143 1Cu 5s -0.149368 -0.031482 0.002800 -0.126263 -0.155363 1.516624 1Cu 6s 0.032205 0.014634 -0.038951 0.038854 -0.021212 0.041481 1Cu 1pz -0.000038 -0.000976 -0.000485 0.000350 -0.000030 0.001734 1Cu 1px -0.000120 -0.000014 0.000322 0.000242 0.000165 -0.004927 1Cu 1py -0.000156 0.000151 -0.000595 -0.000109 0.000047 -0.000907 1Cu 2pz 0.000236 0.005063 0.002443 -0.001321 0.000156 -0.008023 1Cu 2px 0.000417 0.000230 -0.001420 -0.001387 -0.000837 0.022971 1Cu 2py 0.000444 -0.000995 0.003413 0.000325 -0.000247 0.004134 1Cu 3pz -0.001250 -0.023793 -0.011243 0.001106 -0.000645 0.023928 1Cu 3px 0.000017 -0.003975 0.003687 0.006250 0.003113 -0.069504 1Cu 3py 0.001302 0.007715 -0.020233 0.000715 0.000852 -0.011102 1Cu 1dz2 -0.000976 0.005714 0.004220 0.024615 -0.000521 0.006010 1Cu 1dxz -0.001167 -0.010889 -0.007698 0.010438 -0.001078 0.006951 1Cu 1dyz 0.000293 -0.003107 0.003898 -0.011293 -0.000271 0.004273 1Cu 1dx2y2 0.000954 -0.005267 0.003235 0.018412 0.001214 -0.009717 1Cu 1dxy 0.000956 0.006386 -0.011098 0.004331 0.000429 -0.003022 1Cu 2dz2 0.003044 -0.013327 -0.010865 -0.073111 0.002932 -0.032980 1Cu 2dxz 0.004663 0.027735 0.018992 -0.029764 0.004494 -0.036246 1Cu 2dyz -0.002643 0.007618 -0.011096 0.033227 0.001541 -0.022324 1Cu 2dx2y2 -0.004821 0.011793 -0.008466 -0.057130 -0.005601 0.051208 1Cu 2dxy -0.004137 -0.015916 0.026556 -0.013864 -0.002123 0.015686 1Cu 3dz2 -0.006369 0.014119 0.018093 0.129680 -0.013563 0.152226 1Cu 3dxz -0.020948 -0.042582 -0.027364 0.045816 -0.017587 0.163120 1Cu 3dyz 0.022365 -0.010487 0.024436 -0.063138 -0.006762 0.100260 1Cu 3dx2y2 0.028078 -0.008959 0.013668 0.118975 0.024006 -0.235077 1Cu 3dxy 0.021886 0.023487 -0.029940 0.032783 0.009267 -0.072973 1Cu 4pz 0.005807 0.319671 0.177059 -0.000339 0.007259 -0.124866 1Cu 4px -0.003884 0.112460 -0.024432 -0.040516 -0.021878 0.335742 1Cu 4py -0.009650 -0.155895 0.329541 -0.004196 0.001405 0.022850 1Cu 4dz2 -0.007010 -0.117020 -0.018475 0.008309 -0.014769 0.106293 1Cu 4dxz 0.006141 0.095634 0.101256 -0.014386 -0.013347 0.114801 1Cu 4dyz -0.043949 -0.068552 -0.034514 0.055545 -0.021710 0.126207 1Cu 4dx2y2 -0.015591 0.086002 -0.089344 0.042861 0.018338 -0.140685 1Cu 4dxy -0.021941 -0.083553 0.096957 0.057048 0.001598 -0.002209 1Cu 1f0 -0.001639 -0.004347 0.009646 0.000105 0.001029 -0.013477 1Cu 1f+1 0.000015 0.011836 0.008494 -0.001572 -0.000964 0.011900 1Cu 1f-1 -0.002956 0.007044 0.019621 -0.002081 -0.000400 -0.001531 1Cu 1f+2 -0.002741 -0.020686 -0.008694 -0.002522 -0.001021 0.012632 1Cu 1f-2 0.000020 -0.011842 0.016554 -0.000007 -0.000737 0.008876 1Cu 1f+3 -0.000240 0.016447 -0.007728 0.003780 -0.001593 0.016809 1Cu 1f-3 -0.003108 -0.007097 0.013755 0.001343 -0.000935 0.010671 2C 1s -0.001767 -0.002554 0.000057 0.001141 -0.000001 -0.000060 2C 2s -0.001411 -0.001873 0.000482 0.000952 -0.000041 0.000023 2C 3s -0.012454 -0.041596 -0.051153 0.007456 -0.001170 -0.005063 2C 4s 0.097987 0.247496 0.275387 -0.035315 0.013287 0.025442 2C 5s 0.289450 -0.072694 -0.596891 -0.310688 -0.006133 -0.011157 2C 1pz -0.000863 -0.004449 -0.006225 0.005836 -0.001565 0.000587 2C 1px -0.000905 -0.002978 -0.000869 0.004159 0.004772 -0.006411 2C 1py 0.000349 0.005978 -0.002971 -0.012622 0.001250 -0.001087 2C 2pz -0.031198 0.043633 0.234344 0.027554 0.047055 -0.012605 2C 2px -0.006818 0.005923 0.047713 -0.006780 -0.102058 0.103796 2C 2py 0.010359 0.007065 0.101542 0.116536 -0.017814 0.025423 2C 3pz 0.042973 -0.020477 -0.116304 -0.050652 0.026300 0.002070 2C 3px 0.003434 -0.004976 -0.044660 0.004738 -0.063879 -0.011268 2C 3py 0.046161 0.015546 -0.037254 -0.093766 -0.021304 -0.004455 2C 1dz2 -0.003583 -0.004722 0.010944 0.010987 -0.000538 -0.036459 2C 1dxz -0.002223 -0.007437 0.007594 0.009691 0.001869 0.063577 2C 1dyz -0.000795 0.006009 0.007260 -0.004093 0.006101 -0.003628 2C 1dx2y2 0.000886 -0.005036 -0.005126 -0.000486 0.007258 -0.001976 2C 1dxy 0.000543 -0.002251 0.000000 -0.001094 -0.015915 0.055190 2C 2dz2 -0.032602 -0.016884 0.050519 0.012489 0.017750 -0.074554 2C 2dxz -0.011563 -0.028272 -0.004447 0.016572 -0.017943 0.139030 2C 2dyz -0.008452 0.023283 0.106574 0.036083 -0.041208 -0.010815 2C 2dx2y2 -0.007510 0.006265 -0.008638 -0.027218 -0.065846 -0.012765 2C 2dxy -0.001689 0.013146 0.025968 -0.014603 0.111764 0.141495 2C 1f0 -0.003163 0.003527 0.005923 -0.001884 -0.004734 -0.091489 2C 1f+1 -0.006424 -0.007232 0.014070 0.004235 0.004114 0.090267 2C 1f-1 0.006456 0.016711 0.008398 -0.006344 0.006949 -0.023301 2C 1f+2 -0.003184 -0.012643 -0.014089 0.001914 0.003208 0.034854 2C 1f-2 0.017695 0.021334 -0.007973 -0.015266 -0.010641 0.100377 2C 1f+3 -0.016956 -0.025753 0.009559 0.019171 -0.009073 0.035038 2C 1f-3 0.019176 0.031602 -0.001358 -0.019975 -0.001483 -0.018346 3C 1s -0.002000 0.000028 0.002460 -0.001342 0.000201 -0.000122 3C 2s -0.001548 0.000490 0.001771 -0.001050 0.000189 -0.000132 3C 3s -0.025215 -0.053549 0.044496 -0.016426 0.002843 0.001138 3C 4s 0.175656 0.287337 -0.257657 0.093898 -0.027598 -0.000650 3C 5s 0.107848 -0.606049 0.090163 0.300109 -0.014024 -0.003682 3C 1pz -0.000866 -0.003227 -0.005212 0.011640 -0.002279 0.001668 3C 1px 0.000859 -0.001999 -0.001457 0.004013 0.004470 -0.004434 3C 1py 0.002204 0.006173 -0.005561 0.008460 0.000267 -0.001743 3C 2pz 0.049486 0.092947 -0.017512 -0.078686 0.031913 -0.020265 3C 2px 0.002121 0.079064 -0.004698 -0.047470 -0.102267 0.073253 3C 2py -0.028139 -0.236418 0.052709 -0.020986 -0.003133 0.013996 3C 3pz 0.024190 -0.032797 -0.009289 0.091010 0.031451 0.002542 3C 3px 0.008078 -0.027884 -0.008932 0.039834 -0.066643 0.002374 3C 3py -0.005127 0.122614 -0.025456 -0.037469 -0.002707 0.006019 3C 1dz2 0.001700 -0.001479 -0.006423 0.006196 0.008211 -0.021859 3C 1dxz -0.001698 0.003568 -0.003336 -0.001272 -0.013987 0.028366 3C 1dyz -0.002398 -0.006043 0.005589 -0.007212 -0.001259 0.021875 3C 1dx2y2 0.000010 -0.014387 -0.005566 0.010484 -0.002064 0.031834 3C 1dxy 0.000539 -0.004889 0.002439 0.001644 -0.005924 -0.046659 3C 2dz2 0.015551 -0.022687 0.004273 -0.015752 -0.075771 -0.066618 3C 2dxz 0.012042 0.016813 -0.004685 -0.024600 0.100390 0.089564 3C 2dyz -0.020059 -0.102809 0.029692 0.006062 0.013777 0.052932 3C 2dx2y2 0.013396 -0.030181 -0.032409 0.017188 0.024763 0.082330 3C 2dxy 0.008584 -0.051971 0.004456 0.018390 0.044661 -0.097253 3C 1f0 0.003533 -0.006503 -0.005329 0.006744 0.006788 0.005838 3C 1f+1 0.022405 -0.004018 -0.032542 0.023361 -0.007949 -0.014934 3C 1f-1 0.001323 -0.008388 -0.005737 0.006761 -0.005174 0.031443 3C 1f+2 -0.023079 0.000548 0.028324 -0.021147 -0.003265 0.061320 3C 1f-2 -0.002557 -0.011009 0.010420 -0.002209 0.008376 -0.043770 3C 1f+3 0.005651 0.006505 -0.017255 0.006982 0.008171 0.076129 3C 1f-3 0.005883 -0.019745 -0.011802 0.004323 0.000015 0.075907 4C 1s 0.000041 -0.000610 -0.001590 0.000602 -0.000150 -0.000848 4C 2s 0.000713 -0.002750 -0.006721 0.000976 -0.000614 -0.002580 4C 3s -0.008532 0.147505 0.287554 0.035744 0.006043 0.034419 4C 4s 0.050776 -0.635802 -1.286549 -0.262002 0.000191 -0.063070 4C 5s -0.080619 -0.086690 0.096021 -0.036206 -0.001796 0.002190 4C 1pz -0.008349 -0.000778 0.008438 0.000683 0.000149 0.003047 4C 1px -0.006141 0.002629 0.010069 0.001926 0.002734 0.005389 4C 1py 0.004999 0.010217 0.004896 -0.014611 0.000296 0.004298 4C 2pz -0.226210 -0.391731 0.072640 0.205866 0.037806 -0.087395 4C 2px -0.155585 -0.245685 0.072516 0.182430 -0.021805 0.283857 4C 2py 0.396477 0.454761 -0.310482 -0.360314 -0.023321 0.080515 4C 3pz 0.127273 -0.174501 -0.492463 -0.329431 -0.004399 -0.071278 4C 3px 0.003888 -0.092466 -0.045491 -0.065821 -0.006400 0.206958 4C 3py 0.120909 -0.085535 -0.358923 -0.129475 -0.000374 0.040320 4C 1dz2 -0.055117 -0.079238 0.025472 0.075178 -0.052643 0.055039 4C 1dxz -0.025399 -0.025918 0.014757 0.031193 0.084164 -0.107676 4C 1dyz 0.032248 0.033084 -0.033802 -0.042131 0.057338 0.005961 4C 1dx2y2 -0.039101 -0.050005 0.021182 0.034870 0.084034 0.001463 4C 1dxy -0.006816 -0.006118 -0.000052 0.009705 -0.110071 -0.084045 4C 2dz2 -0.203180 -0.253779 0.056066 0.081012 -0.124453 -0.107659 4C 2dxz -0.085807 -0.096240 0.043241 0.037043 0.180653 0.177112 4C 2dyz 0.099409 0.065502 -0.222005 -0.098089 0.152531 0.008064 4C 2dx2y2 -0.115808 -0.200909 0.016775 0.028741 0.232103 0.018650 4C 2dxy -0.009359 -0.077168 -0.080328 0.016682 -0.336731 0.079547 4C 1f0 -0.018898 -0.016955 0.033028 0.014518 -0.146372 0.241500 4C 1f+1 0.070206 0.139956 -0.004180 -0.090996 0.136385 -0.232440 4C 1f-1 -0.019404 -0.022166 0.018305 0.009780 0.069170 0.094465 4C 1f+2 -0.067167 -0.103266 0.009192 0.046093 0.079860 -0.131361 4C 1f-2 -0.128821 -0.163808 0.080643 0.129791 -0.036157 -0.328644 4C 1f+3 0.135092 0.194195 -0.091424 -0.143596 -0.124466 -0.218120 4C 1f-3 -0.119106 -0.142682 0.114780 0.140012 -0.032753 -0.023507 5C 1s 0.000520 -0.001903 0.000061 0.000761 0.000268 0.000836 5C 2s 0.000721 -0.007504 0.001680 0.001326 0.000522 0.002101 5C 3s 0.058777 0.301801 -0.145818 0.007904 -0.006371 -0.006366 5C 4s -0.291412 -1.328570 0.671247 -0.063671 0.010167 -0.066932 5C 5s -0.213210 0.080877 0.081114 -0.000105 0.007268 -0.022649 5C 1pz 0.004450 0.005848 -0.006657 0.009045 -0.001179 0.000476 5C 1px 0.000574 -0.004015 -0.004705 0.010841 0.002820 -0.011057 5C 1py 0.011184 -0.013913 -0.003153 0.008233 0.000039 0.002822 5C 2pz 0.373272 -0.316090 -0.449577 0.361976 -0.018483 -0.046940 5C 2px 0.054498 -0.052979 -0.104981 0.034733 -0.009496 0.064680 5C 2py 0.267364 -0.088121 -0.441735 0.309081 0.004235 0.030441 5C 3pz -0.021986 -0.335632 0.067903 0.080245 -0.010511 -0.042044 5C 3px -0.014116 -0.197216 0.069172 0.100204 0.007278 0.060755 5C 3py 0.102318 0.486249 -0.201398 -0.281949 -0.002258 0.040473 5C 1dz2 0.059635 -0.030268 -0.077778 0.074231 0.066811 0.043618 5C 1dxz 0.025676 -0.016161 -0.032343 0.037307 -0.118425 -0.059120 5C 1dyz -0.024289 0.034151 0.029518 -0.033089 0.011952 -0.038750 5C 1dx2y2 0.032776 -0.016493 -0.046796 0.047658 0.001571 -0.062812 5C 1dxy -0.005091 0.000880 -0.003339 0.003242 -0.112581 0.074068 5C 2dz2 0.224582 -0.023571 -0.286642 0.108946 0.192918 -0.003717 5C 2dxz 0.062199 -0.022712 -0.122943 0.028050 -0.335379 -0.004813 5C 2dyz -0.052651 0.239845 0.042190 -0.062913 0.010945 0.059249 5C 2dx2y2 0.130447 -0.059003 -0.154057 0.050789 -0.028221 0.057681 5C 2dxy 0.044473 0.030100 -0.024931 0.043201 -0.284733 -0.138892 5C 1f0 -0.048821 0.054551 0.066689 -0.070130 0.112014 0.075143 5C 1f+1 -0.114329 0.109781 0.158522 -0.143363 -0.103136 -0.022023 5C 1f-1 -0.107403 0.077240 0.150062 -0.102046 -0.059893 -0.117445 5C 1f+2 0.131798 -0.079526 -0.169766 0.147261 -0.038000 -0.226223 5C 1f-2 -0.036791 -0.020945 0.053189 -0.027254 0.066516 0.129172 5C 1f+3 0.019549 0.046817 -0.018583 0.009288 0.164515 -0.182050 5C 1f-3 -0.094301 0.034269 0.166966 -0.122467 0.076360 -0.221931 6C 1s 0.000503 0.001907 -0.000020 0.000785 -0.000261 -0.000864 6C 2s 0.000708 0.007448 -0.001617 0.001463 -0.000482 -0.002127 6C 3s 0.057887 -0.297963 0.146302 0.000514 0.000397 0.019589 6C 4s -0.286312 1.310595 -0.675524 -0.028488 0.016839 -0.005211 6C 5s -0.213461 -0.092644 -0.090369 -0.001074 0.010671 -0.003135 6C 1pz -0.004217 0.005454 -0.006415 -0.008836 -0.000763 0.000685 6C 1px -0.001015 -0.002236 -0.005722 -0.010922 0.002723 -0.010021 6C 1py -0.011302 -0.013359 -0.003592 -0.008554 0.000898 0.002216 6C 2pz -0.367477 -0.307430 -0.457122 -0.364370 0.006407 -0.040298 6C 2px -0.055316 -0.046909 -0.102551 -0.040461 -0.004516 0.060777 6C 2py -0.262252 -0.082744 -0.447761 -0.306478 0.020390 0.028163 6C 3pz 0.020411 -0.326286 0.070191 -0.088154 -0.017498 -0.027436 6C 3px 0.011697 -0.188103 0.069049 -0.107965 0.002300 0.069877 6C 3py -0.099497 0.465880 -0.204463 0.294921 0.014882 0.020395 6C 1dz2 0.053998 0.026705 0.077362 0.072274 -0.070412 -0.043750 6C 1dxz 0.033495 0.018928 0.036347 0.040729 0.116937 0.058972 6C 1dyz -0.024517 -0.031736 -0.030907 -0.034019 -0.009658 0.040222 6C 1dx2y2 0.032144 0.017127 0.046457 0.047386 -0.004778 0.063706 6C 1dxy 0.002543 -0.002886 0.007956 0.006997 0.112436 -0.073277 6C 2dz2 0.207295 0.021341 0.283656 0.100016 -0.206341 0.006489 6C 2dxz 0.084196 0.025411 0.135561 0.038225 0.332311 0.001849 6C 2dyz -0.051995 -0.238652 -0.043433 -0.066297 -0.010041 -0.040755 6C 2dx2y2 0.130836 0.054143 0.156393 0.053592 0.016393 -0.047880 6C 2dxy 0.063855 -0.019190 0.034201 0.049247 0.280391 0.146959 6C 1f0 0.056075 0.056944 0.071057 0.073823 0.108433 0.072707 6C 1f+1 0.104367 0.103847 0.156921 0.140993 -0.110909 -0.024387 6C 1f-1 0.101403 0.068867 0.152308 0.101689 -0.066899 -0.118565 6C 1f+2 -0.132690 -0.087129 -0.171073 -0.147353 -0.029615 -0.226982 6C 1f-2 0.040077 -0.014690 0.052454 0.026609 0.064338 0.129877 6C 1f+3 -0.008812 0.038696 -0.012948 -0.003254 0.164843 -0.181946 6C 1f-3 0.097180 0.022059 0.174041 0.125131 0.070215 -0.221943 7C 1s 0.000035 0.000644 0.001653 0.000580 0.000206 0.000840 7C 2s 0.000674 0.002872 0.006890 0.000937 0.000697 0.002651 7C 3s -0.006003 -0.152505 -0.289005 0.034826 -0.010056 -0.019246 7C 4s 0.037219 0.657770 1.286140 -0.255740 0.014535 -0.019589 7C 5s -0.076519 0.095398 -0.094015 -0.033007 0.011744 -0.021585 7C 1pz 0.008416 -0.001233 0.008305 -0.000859 -0.000939 0.004649 7C 1px 0.005594 0.003987 0.011572 -0.002054 0.002337 0.005597 7C 1py -0.005149 0.010232 0.005359 0.014784 0.000755 0.005270 7C 2pz 0.225892 -0.385120 0.070026 -0.217452 0.025021 -0.089002 7C 2px 0.155477 -0.236815 0.089053 -0.184175 -0.032514 0.282097 7C 2py -0.393650 0.449389 -0.307654 0.374282 0.009870 0.081781 7C 3pz -0.120598 -0.199475 -0.498568 0.328774 0.000121 -0.068296 7C 3px -0.000262 -0.096715 -0.040610 0.063503 -0.007606 0.206570 7C 3py -0.114131 -0.100650 -0.361373 0.129584 0.006337 0.045895 7C 1dz2 -0.050749 0.074485 -0.026581 0.074722 0.057704 -0.057063 7C 1dxz -0.031360 0.030320 -0.012377 0.035566 -0.081146 0.107831 7C 1dyz 0.027732 -0.030100 0.032566 -0.040827 -0.060225 -0.007316 7C 1dx2y2 -0.044869 0.052075 -0.022977 0.039805 -0.081378 -0.000389 7C 1dxy 0.001171 0.003081 0.004940 0.005392 0.110264 0.082934 7C 2dz2 -0.192192 0.250934 -0.047554 0.082738 0.143242 0.092107 7C 2dxz -0.098681 0.099394 -0.058480 0.044902 -0.170237 -0.180521 7C 2dyz 0.085889 -0.053623 0.219725 -0.094937 -0.154141 -0.030594 7C 2dx2y2 -0.132453 0.207945 -0.024180 0.042860 -0.227308 -0.010704 7C 2dxy 0.014077 0.063545 0.080394 0.002278 0.337123 -0.086893 7C 1f0 0.008586 -0.007606 0.041137 -0.009341 -0.146951 0.242368 7C 1f+1 -0.060360 0.129482 -0.011918 0.088604 0.141992 -0.235063 7C 1f-1 0.023745 -0.021659 0.023446 -0.012482 0.068100 0.095425 7C 1f+2 0.071473 -0.106003 0.004669 -0.050832 0.074943 -0.130720 7C 1f-2 0.124862 -0.165662 0.066783 -0.133414 -0.046665 -0.328177 7C 1f+3 -0.144078 0.192332 -0.103986 0.154104 -0.113406 -0.215840 7C 1f-3 0.114147 -0.136810 0.112926 -0.141936 -0.042832 -0.025851 8C 1s -0.001995 -0.000018 -0.002513 -0.001338 -0.000042 0.000050 8C 2s -0.001548 -0.000484 -0.001820 -0.001056 -0.000075 0.000136 8C 3s -0.024988 0.053612 -0.044737 -0.015378 -0.000654 -0.004492 8C 4s 0.175452 -0.286621 0.259853 0.088899 0.011393 0.026476 8C 5s 0.111485 0.589673 -0.086500 0.314706 0.013971 -0.004727 8C 1pz 0.000760 -0.002777 -0.005532 -0.011849 -0.002167 0.001885 8C 1px -0.000499 -0.002482 -0.000981 -0.003670 0.004556 -0.004232 8C 1py -0.002117 0.006228 -0.005510 -0.008250 0.000605 -0.002295 8C 2pz -0.047116 0.088274 -0.014694 0.082558 0.035011 -0.030436 8C 2px -0.009461 0.081626 -0.010316 0.042981 -0.101532 0.065582 8C 2py 0.027394 -0.233727 0.051218 0.016031 -0.009633 0.033117 8C 3pz -0.022417 -0.028988 -0.009531 -0.092000 0.031251 0.000498 8C 3px -0.012051 -0.025859 -0.010608 -0.040474 -0.066866 0.001161 8C 3py 0.005729 0.119877 -0.025401 0.040631 -0.002106 0.003429 8C 1dz2 0.001023 0.002198 0.005903 0.005694 -0.008301 0.021562 8C 1dxz -0.000737 -0.004589 0.004163 -0.000634 0.013939 -0.028337 8C 1dyz -0.002246 0.005176 -0.005341 -0.006960 0.001484 -0.022419 8C 1dx2y2 0.000055 0.012608 0.006043 0.010990 0.002006 -0.032369 8C 1dxy 0.001045 0.006949 -0.002516 0.001807 0.006010 0.046305 8C 2dz2 0.021064 0.027424 -0.001992 -0.012977 0.074515 0.065059 8C 2dxz 0.004742 -0.022287 0.001892 -0.028027 -0.102476 -0.088076 8C 2dyz -0.020717 0.098759 -0.029073 0.008122 -0.011609 -0.059942 8C 2dx2y2 0.011057 0.024116 0.033357 0.016885 -0.025275 -0.085873 8C 2dxy 0.005624 0.056172 -0.007249 0.017337 -0.044106 0.092902 8C 1f0 -0.003309 -0.006085 -0.005900 -0.006996 0.006964 0.005921 8C 1f+1 -0.022393 -0.004210 -0.032579 -0.023130 -0.006411 -0.015344 8C 1f-1 -0.001749 -0.006602 -0.006511 -0.007321 -0.005119 0.031515 8C 1f+2 0.022842 0.003519 0.028256 0.020842 -0.004760 0.061490 8C 1f-2 0.003308 -0.013175 0.011607 0.002679 0.007932 -0.042746 8C 1f+3 -0.004683 0.010713 -0.017977 -0.006889 0.008857 0.075122 8C 1f-3 -0.005666 -0.015508 -0.013198 -0.005092 0.000581 0.077629 9C 1s -0.001727 0.002517 -0.000045 0.001175 0.000195 -0.000092 9C 2s -0.001371 0.001834 -0.000472 0.000981 0.000181 -0.000070 9C 3s -0.012626 0.042167 0.051395 0.007629 0.004199 -0.001261 9C 4s 0.097778 -0.251838 -0.277315 -0.036419 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0.141293 -0.114305 34O 3pz 0.122787 0.264148 0.040418 0.023848 0.143801 0.150199 34O 3px 0.070638 -0.144580 0.103379 -0.030634 0.000467 0.165850 34O 3py 0.173517 -0.191941 0.233924 0.048599 0.150668 -0.211921 34O 1dz2 0.150883 0.040005 0.093667 -0.062867 0.017317 -0.006305 34O 1dxz -0.276690 -0.206930 -0.377911 -0.301857 -0.291659 0.052564 34O 1dyz 0.050447 -0.034252 0.101097 0.110454 0.076409 -0.131925 34O 1dx2y2 -0.030817 -0.075682 -0.067513 -0.141555 -0.078567 -0.159865 34O 1dxy -0.231703 -0.089371 -0.281066 -0.199578 -0.184100 -0.153901 34O 2dz2 -0.131344 -0.011133 -0.087989 0.052014 -0.027984 0.011612 34O 2dxz 0.326572 0.248425 0.440848 0.356747 0.350241 0.079542 34O 2dyz -0.070602 0.012055 -0.123640 -0.122923 -0.089990 0.104553 34O 2dx2y2 0.074357 0.050378 0.134208 0.164837 0.113464 0.072336 34O 2dxy 0.251512 0.116923 0.327809 0.237010 0.251092 0.017526 34O 1f0 -0.095683 -0.071851 -0.130487 -0.111327 -0.109183 -0.097011 34O 1f+1 -0.030434 -0.018679 -0.028367 -0.014300 -0.036224 0.026318 34O 1f-1 -0.038020 -0.012741 -0.055030 -0.021668 -0.017566 0.036759 34O 1f+2 0.123385 0.094382 0.151942 0.124717 0.123323 0.119104 34O 1f-2 -0.061280 -0.040489 -0.081976 -0.064257 -0.055151 -0.046711 34O 1f+3 -0.075801 -0.040054 -0.113713 -0.092172 -0.097380 0.117630 34O 1f-3 -0.090515 -0.028650 -0.138021 -0.099798 -0.127933 0.098058 35O 1s 0.000211 0.000833 0.002166 -0.000059 0.000199 -0.000535 35O 2s 0.000580 0.002392 0.006271 -0.000062 0.000796 -0.001820 35O 3s -0.004059 -0.017390 -0.056250 -0.001462 -0.009030 0.002252 35O 4s -0.008268 0.036984 0.154707 -0.010655 0.009419 0.201480 35O 5s -0.002874 -0.451218 -0.931472 0.188681 0.022389 -0.224628 35O 1pz 0.022965 -0.028100 0.006308 -0.013947 0.030887 -0.038677 35O 1px 0.011849 -0.014935 0.016029 -0.017027 0.013434 0.005392 35O 1py -0.037030 0.045616 -0.021203 0.025081 -0.042986 -0.026538 35O 2pz -0.091995 0.098900 -0.060733 0.075312 -0.133274 0.203984 35O 2px -0.057071 0.006701 -0.164273 0.087384 -0.054918 -0.001595 35O 2py 0.145450 -0.230209 0.032506 -0.125744 0.174193 0.139694 35O 3pz -0.115368 0.210330 0.261962 -0.034886 -0.132480 0.269966 35O 3px -0.093139 -0.095398 -0.238300 0.053663 -0.098387 0.254718 35O 3py 0.162910 -0.120391 0.177004 -0.029444 0.130580 0.282296 35O 1dz2 -0.075503 0.035130 0.049191 -0.119808 0.024183 0.180018 35O 1dxz 0.168903 -0.250432 0.043182 -0.171853 0.165114 0.109302 35O 1dyz 0.102291 -0.082599 0.085626 -0.009858 0.028159 0.229285 35O 1dx2y2 0.206023 -0.277482 0.130260 -0.259786 0.245031 -0.159111 35O 1dxy -0.295394 0.300568 -0.187093 0.177397 -0.216002 -0.020217 35O 2dz2 0.042499 0.010330 -0.030080 0.114707 -0.037561 -0.124642 35O 2dxz -0.207635 0.291888 -0.058281 0.199199 -0.232687 0.085422 35O 2dyz -0.095848 0.079485 -0.071592 0.014586 -0.054882 -0.115667 35O 2dx2y2 -0.258874 0.328485 -0.200861 0.308434 -0.286294 0.028638 35O 2dxy 0.322383 -0.366515 0.180780 -0.214441 0.271926 0.074121 35O 1f0 0.054564 -0.075689 0.004956 -0.059572 0.101078 -0.133490 35O 1f+1 -0.009894 0.017648 0.002160 0.015615 -0.022280 0.105405 35O 1f-1 -0.057609 0.067054 -0.041634 0.050972 -0.062681 0.015023 35O 1f+2 -0.088981 0.116972 -0.029940 0.072311 -0.085168 0.088568 35O 1f-2 -0.050347 0.064762 0.002830 0.026973 -0.064451 0.159379 35O 1f+3 0.178004 -0.221836 0.127387 -0.171850 0.172805 0.146792 35O 1f-3 -0.064148 0.065074 -0.043178 0.040315 -0.072592 0.016758 702 703 704 705 706 707 6.89911 6.90955 6.91238 6.95525 6.95792 6.97988 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.002148 -0.000197 0.000068 0.001621 0.001809 0.001195 0Cu 2s 0.004535 -0.000448 0.000144 0.003303 0.002824 0.002341 0Cu 3s 0.037241 -0.003454 0.001187 0.027868 0.029656 0.020376 0Cu 4s -0.076407 0.008424 -0.001958 -0.059216 -0.057750 -0.043759 0Cu 5s 0.221917 -0.014409 -0.025190 0.214934 0.321140 0.154950 0Cu 6s -0.014136 -0.026255 0.022685 -0.013592 -0.133043 -0.015324 0Cu 1pz 0.000127 0.002504 0.006965 0.001134 0.001021 0.001373 0Cu 1px 0.000461 -0.000842 0.002407 -0.001886 -0.000246 -0.002879 0Cu 1py 0.000269 0.006656 -0.001952 0.000115 0.000401 -0.000128 0Cu 2pz -0.000565 -0.012434 -0.033771 -0.004457 -0.004750 -0.005415 0Cu 2px -0.002323 0.004556 -0.011608 0.006838 -0.001126 0.010933 0Cu 2py -0.001164 -0.032177 0.009981 -0.000904 -0.003712 0.000208 0Cu 3pz 0.001966 0.045377 0.115997 0.006926 0.015835 0.008461 0Cu 3px 0.008725 -0.018991 0.039743 -0.004968 0.022008 -0.013201 0Cu 3py 0.002681 0.110008 -0.039563 0.006010 0.029431 0.002614 0Cu 1dz2 -0.009862 -0.005470 -0.004182 -0.014009 0.008825 0.027940 0Cu 1dxz 0.002829 0.002434 0.007045 -0.002505 0.001801 0.020238 0Cu 1dyz -0.029218 -0.001158 0.004393 0.012373 -0.000397 -0.004074 0Cu 1dx2y2 -0.006682 -0.002722 0.005161 -0.027888 0.004979 -0.003121 0Cu 1dxy -0.012807 0.008700 -0.002245 -0.006338 -0.001198 -0.002145 0Cu 2dz2 0.046944 0.018296 0.014631 0.038700 -0.029851 -0.089186 0Cu 2dxz -0.014139 -0.006953 -0.024919 0.000683 -0.012716 -0.068198 0Cu 2dyz 0.135096 0.004915 -0.016383 -0.040404 -0.000829 0.011942 0Cu 2dx2y2 0.030263 0.005720 -0.018659 0.094947 -0.004941 0.021177 0Cu 2dxy 0.058821 -0.032689 0.006915 0.023685 0.006583 0.013040 0Cu 3dz2 -0.193467 -0.049270 -0.042351 -0.043453 0.073163 0.197873 0Cu 3dxz 0.061053 0.016950 0.077998 0.041324 0.056669 0.174113 0Cu 3dyz -0.548416 -0.017296 0.065353 0.090443 0.016258 -0.018698 0Cu 3dx2y2 -0.121394 -0.002397 0.060449 -0.238477 -0.028131 -0.108831 0Cu 3dxy -0.238766 0.113550 -0.015677 -0.069470 -0.013753 -0.060113 0Cu 4pz -0.016170 -0.305596 -0.796743 -0.036302 -0.128620 -0.030405 0Cu 4px -0.051553 0.102390 -0.282600 -0.034778 -0.162647 -0.003439 0Cu 4py -0.006810 -0.777437 0.296090 -0.055939 -0.276863 -0.033874 0Cu 4dz2 -0.353368 -0.031842 -0.099699 0.134318 0.015310 0.048165 0Cu 4dxz 0.091342 0.045176 0.057200 0.081656 0.065055 0.027358 0Cu 4dyz -0.957612 -0.044114 -0.148500 -0.001593 -0.056751 0.108522 0Cu 4dx2y2 -0.157812 -0.053281 0.040844 -0.081707 -0.178404 -0.186567 0Cu 4dxy -0.379198 0.018066 -0.084159 -0.032322 0.009159 -0.030572 0Cu 1f0 -0.007305 -0.009838 0.012637 -0.002794 -0.013327 -0.003094 0Cu 1f+1 0.012414 -0.008914 -0.013290 0.000272 -0.000133 0.002356 0Cu 1f-1 -0.015816 -0.028195 -0.009520 -0.001582 -0.017454 0.000325 0Cu 1f+2 -0.011040 0.003292 0.030891 0.002765 0.015977 0.002448 0Cu 1f-2 0.029837 -0.023041 0.012627 -0.000545 -0.008947 0.001667 0Cu 1f+3 -0.004882 0.005679 -0.022607 0.002465 0.011472 0.002268 0Cu 1f-3 -0.019834 -0.016445 0.006917 0.003349 0.002486 0.003790 1Cu 1s -0.002085 -0.000150 0.000028 -0.001227 0.002025 -0.001170 1Cu 2s -0.004365 -0.000348 0.000053 -0.002693 0.003306 -0.002333 1Cu 3s -0.036078 -0.002634 0.000485 -0.021416 0.033427 -0.020017 1Cu 4s 0.073579 0.006745 -0.000450 0.046681 -0.066234 0.043302 1Cu 5s -0.212419 -0.007615 -0.030183 -0.145514 0.352004 -0.153035 1Cu 6s 0.015162 -0.022967 0.022482 -0.014030 -0.134147 0.014722 1Cu 1pz 0.000109 -0.002446 -0.006871 0.000953 -0.001277 0.001364 1Cu 1px 0.000513 0.000803 -0.002354 -0.001751 0.000644 -0.002836 1Cu 1py 0.000254 -0.006572 0.001907 -0.000023 -0.000340 -0.000139 1Cu 2pz -0.000456 0.012208 0.033391 -0.003650 0.005808 -0.005449 1Cu 2px -0.002543 -0.004378 0.011371 0.006708 -0.000390 0.010767 1Cu 2py -0.001096 0.031839 -0.009844 0.000118 0.003555 0.000269 1Cu 3pz 0.001311 -0.044808 -0.114597 0.004488 -0.017787 0.009293 1Cu 3px 0.009120 0.018425 -0.038803 -0.008683 -0.020184 -0.012944 1Cu 3py 0.002500 -0.108681 0.039503 -0.000766 -0.029754 0.002336 1Cu 1dz2 0.009214 -0.005810 -0.004777 0.014402 0.006458 -0.027230 1Cu 1dxz -0.002597 0.002575 0.007372 0.002529 0.001499 -0.019568 1Cu 1dyz 0.028419 -0.001465 0.004161 -0.011881 0.002088 0.003796 1Cu 1dx2y2 0.006447 -0.003073 0.005715 0.027428 -0.000660 0.003643 1Cu 1dxy 0.012433 0.009150 -0.002423 0.005861 -0.002240 0.002223 1Cu 2dz2 -0.044716 0.019356 0.016409 -0.040550 -0.023432 0.087114 1Cu 2dxz 0.013339 -0.007232 -0.025495 -0.002206 -0.012991 0.066304 1Cu 2dyz -0.131617 0.006076 -0.015337 0.038834 -0.008970 -0.011105 1Cu 2dx2y2 -0.029398 0.006820 -0.020333 -0.091470 0.013972 -0.022669 1Cu 2dxy -0.057276 -0.033555 0.007298 -0.021548 0.010786 -0.013287 1Cu 3dz2 0.182989 -0.051166 -0.046164 0.050479 0.066751 -0.193520 1Cu 3dxz -0.056979 0.016745 0.077029 -0.031477 0.064909 -0.170816 1Cu 3dyz 0.523074 -0.021057 0.061294 -0.085891 0.034184 0.016736 1Cu 3dx2y2 0.116395 -0.004962 0.064136 0.222974 -0.074826 0.110987 1Cu 3dxy 0.228141 0.112829 -0.016026 0.064259 -0.027295 0.060303 1Cu 4pz -0.008346 0.296141 0.773309 -0.016027 0.138267 -0.039266 1Cu 4px -0.052319 -0.098387 0.271207 -0.004369 0.165717 -0.005269 1Cu 4py -0.005999 0.754454 -0.292253 0.004880 0.277450 -0.031236 1Cu 4dz2 0.368433 -0.035469 -0.094765 -0.131077 0.046833 -0.046953 1Cu 4dxz -0.091848 0.041946 0.047264 -0.066108 0.075813 -0.028938 1Cu 4dyz 0.995270 -0.052941 -0.150509 -0.010548 -0.050102 -0.103503 1Cu 4dx2y2 0.167675 -0.047108 0.037971 0.044822 -0.193653 0.187786 1Cu 4dxy 0.395155 0.005145 -0.082485 0.030123 0.005130 0.031311 1Cu 1f0 -0.006249 0.008791 -0.011866 -0.000030 0.013438 -0.002816 1Cu 1f+1 0.010937 0.008450 0.012187 0.000158 0.000163 0.001981 1Cu 1f-1 -0.013600 0.026215 0.008422 0.001799 0.016947 -0.000123 1Cu 1f+2 -0.009855 -0.003001 -0.028290 -0.000041 -0.015984 0.002949 1Cu 1f-2 0.025855 0.021115 -0.012120 0.001393 0.008417 0.001747 1Cu 1f+3 -0.004269 -0.004795 0.021173 -0.000070 -0.011414 0.001692 1Cu 1f-3 -0.017307 0.015438 -0.006557 0.002867 -0.003162 0.003793 2C 1s 0.000031 0.000105 0.000203 -0.000100 0.000221 -0.000548 2C 2s 0.000113 0.000042 0.000096 -0.000045 0.000310 -0.000455 2C 3s -0.003033 0.011089 0.004988 -0.009618 -0.007388 -0.022334 2C 4s 0.022502 -0.071343 -0.029624 0.026869 0.007301 0.124031 2C 5s -0.046836 0.131460 0.230446 -0.062616 -0.014574 -0.130121 2C 1pz -0.000779 0.001126 -0.002135 0.001711 -0.002625 -0.000956 2C 1px -0.000299 -0.002148 0.006308 -0.006636 0.006078 -0.000304 2C 1py -0.000349 -0.000102 0.001250 -0.001645 -0.000299 0.000790 2C 2pz 0.011626 -0.080024 0.003248 -0.025790 0.010405 0.076694 2C 2px 0.040274 0.078095 -0.090318 0.092421 -0.069345 -0.023488 2C 2py 0.021363 -0.007722 -0.032463 0.021377 -0.012177 0.020371 2C 3pz 0.012245 0.022650 0.072120 -0.020639 0.006692 -0.026672 2C 3px -0.073217 0.021540 -0.050393 0.025861 0.003662 0.001255 2C 3py -0.021347 0.026265 0.014379 -0.004494 -0.003694 -0.015530 2C 1dz2 -0.028411 0.014029 0.004295 0.013796 0.005923 0.011125 2C 1dxz 0.049339 -0.030669 -0.009766 -0.020509 -0.010906 -0.009443 2C 1dyz -0.003020 -0.003316 0.005685 -0.001008 -0.000509 0.007978 2C 1dx2y2 -0.001535 -0.002188 0.009294 -0.005772 -0.000659 0.000822 2C 1dxy 0.043199 -0.015961 -0.026865 -0.005574 -0.007197 -0.017478 2C 2dz2 -0.036039 0.013540 0.022210 0.004363 0.028800 0.017236 2C 2dxz 0.079265 -0.049902 -0.044542 -0.015831 -0.047056 -0.012960 2C 2dyz -0.004904 0.027629 -0.053024 0.048064 -0.000179 0.005185 2C 2dx2y2 -0.014780 0.065665 -0.058403 0.067053 0.001699 -0.028727 2C 2dxy 0.085268 -0.160504 0.077389 -0.130274 -0.047328 0.057323 2C 1f0 -0.064073 0.048979 0.018545 0.028488 0.018953 0.015147 2C 1f+1 0.062750 -0.049632 -0.020510 -0.025772 -0.021845 -0.009735 2C 1f-1 -0.016802 0.006378 0.007823 0.006027 0.006757 0.009767 2C 1f+2 0.023265 -0.016010 -0.003040 -0.012267 -0.007439 -0.009268 2C 1f-2 0.069886 -0.045788 -0.030695 -0.021737 -0.019995 -0.012248 2C 1f+3 0.023645 -0.010453 -0.010457 -0.007747 -0.010129 -0.006847 2C 1f-3 -0.014791 0.012635 0.005894 0.004883 0.000127 0.006518 3C 1s 0.000295 -0.000165 -0.000195 0.000304 -0.000392 0.000168 3C 2s 0.000295 -0.000228 -0.000164 0.000233 -0.000228 0.000070 3C 3s 0.009798 0.002679 -0.001413 0.011213 -0.020092 0.009413 3C 4s -0.051150 -0.007155 0.027460 -0.075244 0.110433 -0.051050 3C 5s -0.014917 0.020369 -0.187554 0.107150 -0.105438 0.203652 3C 1pz -0.000061 0.002543 0.001772 -0.003213 0.003098 0.002122 3C 1px 0.001636 -0.006594 -0.000505 0.003620 -0.005636 -0.005673 3C 1py 0.000668 -0.000898 0.000262 0.000224 0.000524 0.000712 3C 2pz 0.006614 -0.032938 -0.016411 0.023045 -0.020931 -0.037301 3C 2px -0.070171 0.084643 0.081043 -0.097606 0.102306 0.053237 3C 2py 0.003056 0.019121 -0.020282 0.022762 -0.035061 0.028752 3C 3pz -0.027981 -0.023100 -0.037550 0.015738 -0.015907 0.018365 3C 3px 0.069188 0.055466 -0.007230 -0.006276 0.039271 0.024777 3C 3py 0.020204 -0.000119 0.038460 -0.019362 0.022872 -0.039162 3C 1dz2 0.030709 -0.014475 0.009598 0.007673 -0.004382 0.002876 3C 1dxz -0.040843 0.020778 -0.009799 -0.014582 0.008134 -0.004842 3C 1dyz -0.028526 0.008317 -0.013476 -0.002144 -0.001523 -0.004719 3C 1dx2y2 -0.042035 0.010273 -0.019858 -0.004079 0.000497 -0.007757 3C 1dxy 0.062932 -0.003983 0.031014 0.003269 -0.000306 0.019632 3C 2dz2 0.065755 0.057104 0.099505 -0.054402 0.028483 0.060717 3C 2dxz -0.087711 -0.076161 -0.133874 0.077228 -0.042524 -0.081939 3C 2dyz -0.046246 0.003388 -0.052049 0.019569 -0.010925 -0.002471 3C 2dx2y2 -0.083472 -0.000024 -0.080590 0.017903 -0.004612 -0.034448 3C 2dxy 0.101024 -0.064780 0.022828 0.045774 -0.053789 -0.002023 3C 1f0 -0.006827 0.000495 -0.010646 0.001792 -0.004535 -0.001796 3C 1f+1 0.016972 -0.003433 0.015798 -0.003995 0.007434 0.001382 3C 1f-1 -0.039032 0.012318 -0.020420 -0.003623 0.004256 -0.006596 3C 1f+2 -0.071710 0.020202 -0.040629 -0.003942 -0.000188 -0.014661 3C 1f-2 0.056403 -0.018859 0.027681 0.009516 -0.007844 0.012686 3C 1f+3 -0.092780 0.015688 -0.056375 -0.007631 0.007498 -0.026737 3C 1f-3 -0.092298 0.024204 -0.054017 -0.006057 0.005075 -0.019458 4C 1s 0.000202 0.000897 0.000221 -0.001327 -0.002381 -0.003694 4C 2s 0.000418 0.002754 0.001031 -0.004228 -0.004776 -0.010799 4C 3s -0.005360 -0.037234 -0.042930 0.060338 -0.048975 0.132032 4C 4s 0.015002 0.057840 0.180816 -0.109870 0.483423 -0.153917 4C 5s -0.002595 -0.015768 0.140338 0.024859 0.144492 0.056974 4C 1pz -0.026874 0.016947 0.014915 0.003425 -0.017518 0.016264 4C 1px 0.075500 -0.062826 -0.050480 0.018168 0.070371 0.012969 4C 1py 0.013853 -0.013093 -0.012076 0.009063 0.016752 0.013350 4C 2pz -0.277145 -0.094321 0.005230 -0.007688 0.142944 0.075481 4C 2px 0.943824 0.060395 0.051133 0.052109 0.168843 0.034862 4C 2py 0.216211 0.002610 -0.001681 0.022623 0.122211 0.050370 4C 3pz -0.219291 0.138087 0.285850 -0.018223 0.046739 -0.061090 4C 3px 0.560310 -0.116277 -0.038411 -0.062987 0.063049 -0.113535 4C 3py 0.086022 0.037162 0.162852 -0.026946 0.067663 -0.065206 4C 1dz2 0.016157 0.005980 -0.062130 0.013470 -0.020088 -0.049481 4C 1dxz -0.027756 -0.004029 0.101813 -0.025049 0.023715 0.051298 4C 1dyz 0.002441 -0.041128 0.052056 -0.041640 -0.000057 0.025789 4C 1dx2y2 -0.004491 -0.059362 0.077742 -0.049806 0.017961 0.059306 4C 1dxy -0.020285 0.111921 -0.085171 0.111661 0.053320 -0.018920 4C 2dz2 -0.134339 0.056267 -0.161887 0.116915 0.080968 -0.097459 4C 2dxz 0.195032 -0.052822 0.250634 -0.105332 -0.103667 0.157296 4C 2dyz -0.010307 -0.090885 0.173573 -0.115466 0.033131 0.053001 4C 2dx2y2 0.023772 -0.164621 0.231851 -0.202873 -0.012290 0.086869 4C 2dxy 0.144790 0.300200 -0.229536 0.249368 0.017741 -0.133454 4C 1f0 0.202476 -0.044437 -0.202549 0.025590 -0.029176 -0.104609 4C 1f+1 -0.197152 0.049993 0.183857 -0.008802 -0.001704 0.125003 4C 1f-1 0.059421 -0.107849 0.023044 -0.060326 -0.008834 0.020100 4C 1f+2 -0.124401 0.010043 0.101860 -0.020638 0.027429 0.044297 4C 1f-2 -0.245737 0.207405 0.073342 0.121128 0.060084 0.059707 4C 1f+3 -0.185497 0.188997 -0.049853 0.134387 0.046788 0.000864 4C 1f-3 -0.043434 0.008262 -0.040785 0.037821 0.005636 0.006924 5C 1s -0.000579 0.001182 -0.000217 0.001555 -0.004892 0.002039 5C 2s -0.000801 0.002765 -0.001127 0.004061 -0.011441 0.005401 5C 3s -0.032581 -0.001835 0.039353 -0.045858 0.027813 -0.052166 5C 4s 0.189058 -0.126592 -0.157656 0.035823 0.410454 -0.004111 5C 5s 0.069791 -0.117451 -0.160126 -0.062420 0.075105 -0.101155 5C 1pz 0.022970 -0.018673 0.017598 -0.011006 0.027304 -0.017433 5C 1px -0.066485 0.043223 -0.048273 0.020790 -0.047127 0.033639 5C 1py -0.015621 0.013727 -0.011531 0.010514 -0.026861 0.016663 5C 2pz 0.337865 -0.017444 -0.022245 -0.062292 0.220654 -0.089275 5C 2px -0.928385 -0.073645 0.094167 0.104123 -0.112954 0.202433 5C 2py -0.199337 0.026819 0.035651 0.061118 -0.229753 0.091479 5C 3pz 0.206986 -0.056095 -0.095904 0.037166 -0.008784 0.068455 5C 3px -0.593916 0.066220 -0.201679 -0.001144 -0.110398 0.052070 5C 3py -0.139389 0.079795 0.209896 -0.059715 0.017272 -0.111105 5C 1dz2 -0.021653 -0.050061 -0.064950 0.041785 -0.035697 -0.039129 5C 1dxz 0.028601 0.099706 0.113463 -0.060326 0.016174 0.089825 5C 1dyz 0.022210 -0.015828 0.017848 0.020129 -0.034997 0.018871 5C 1dx2y2 0.043687 -0.028013 0.034701 0.007935 0.019910 0.014989 5C 1dxy -0.057111 0.120070 0.019306 -0.103308 0.082580 0.002481 5C 2dz2 0.061874 -0.142006 -0.147011 0.119099 -0.122083 -0.130944 5C 2dxz -0.110423 0.271612 0.276492 -0.209313 0.148797 0.197721 5C 2dyz -0.130048 -0.034287 0.044806 0.010199 -0.017799 0.006639 5C 2dx2y2 -0.125046 -0.041650 0.054182 -0.003039 0.059532 0.031371 5C 2dxy 0.228506 0.321689 0.158344 -0.243017 0.117339 0.093977 5C 1f0 -0.106317 -0.070207 -0.104469 0.055640 -0.061994 -0.061023 5C 1f+1 0.028385 0.097933 0.066298 -0.060713 0.024132 0.043931 5C 1f-1 0.138942 0.007603 0.125653 -0.018685 0.018589 0.058483 5C 1f+2 0.318006 -0.056922 0.189098 0.012965 0.016256 0.079274 5C 1f-2 -0.128332 0.005033 -0.152122 0.025053 -0.029270 -0.058206 5C 1f+3 0.288668 -0.209229 0.045841 0.120475 -0.070077 -0.016478 5C 1f-3 0.322135 -0.149578 0.120892 0.085863 -0.033734 0.045270 6C 1s 0.000478 0.001112 -0.000255 -0.002407 -0.004370 -0.001966 6C 2s 0.000800 0.002613 -0.001214 -0.006074 -0.010268 -0.005227 6C 3s -0.005131 -0.009376 0.052431 0.050465 0.020839 0.049949 6C 4s 0.008491 -0.074826 -0.230711 0.037482 0.389013 0.007835 6C 5s 0.003601 -0.104459 -0.168694 0.073780 0.058176 0.106941 6C 1pz 0.022587 0.018517 -0.018017 -0.015359 -0.024178 -0.018267 6C 1px -0.067419 -0.043005 0.050054 0.029357 0.041052 0.036399 6C 1py -0.014559 -0.013379 0.012035 0.015401 0.024047 0.016873 6C 2pz 0.331020 0.025523 0.040534 -0.088364 -0.195040 -0.096972 6C 2px -0.935940 0.084258 -0.080021 0.116978 0.080660 0.201364 6C 2py -0.189480 0.000505 -0.034307 0.110940 0.208403 0.086387 6C 3pz 0.165271 0.048903 0.105534 0.047901 -0.000309 0.064295 6C 3px -0.620206 -0.064903 0.209749 0.023367 0.102071 0.049706 6C 3py -0.079083 -0.065141 -0.219285 -0.082129 0.000786 -0.100498 6C 1dz2 0.018078 -0.052794 -0.066031 -0.049677 -0.027090 0.041765 6C 1dxz -0.027755 0.097971 0.112096 0.061759 0.006150 -0.090374 6C 1dyz -0.024612 -0.014686 0.020245 -0.025369 -0.029694 -0.020415 6C 1dx2y2 -0.043208 -0.029887 0.033142 -0.007155 0.019797 -0.015332 6C 1dxy 0.057109 0.118368 0.020746 0.117094 0.060444 -0.002551 6C 2dz2 -0.077770 -0.150695 -0.147457 -0.141384 -0.097387 0.132278 6C 2dxz 0.118045 0.263472 0.273811 0.237208 0.111862 -0.197659 6C 2dyz 0.095315 -0.035295 0.058665 -0.010920 -0.014487 -0.008958 6C 2dx2y2 0.115433 -0.048700 0.052581 0.008482 0.051104 -0.030552 6C 2dxy -0.239998 0.320706 0.162730 0.257024 0.064435 -0.101076 6C 1f0 -0.102136 0.068283 0.100589 0.063139 0.049877 -0.060555 6C 1f+1 0.031001 -0.103484 -0.072830 -0.069032 -0.013600 0.049037 6C 1f-1 0.137122 -0.013960 -0.129641 -0.023856 -0.015318 0.061498 6C 1f+2 0.317610 0.061076 -0.185490 0.017001 -0.017039 0.078394 6C 1f-2 -0.130757 -0.006042 0.152027 0.028815 0.024710 -0.058689 6C 1f+3 0.294075 0.205737 -0.047064 0.133996 0.045820 -0.016273 6C 1f-3 0.317095 0.140709 -0.123393 0.090212 0.017346 0.048178 7C 1s 0.000068 0.001040 0.000394 0.000780 -0.002859 0.003621 7C 2s -0.000071 0.002978 0.001372 0.003077 -0.006199 0.010569 7C 3s 0.038412 -0.022700 -0.034028 -0.069020 -0.025912 -0.129398 7C 4s -0.197934 -0.030924 0.116903 0.210051 0.431173 0.151185 7C 5s -0.074382 -0.025582 0.123498 0.007460 0.148415 -0.055109 7C 1pz -0.024979 -0.016043 -0.013536 0.006366 0.014918 0.014952 7C 1px 0.075573 0.061828 0.049564 0.005153 -0.071631 0.015423 7C 1py 0.014858 0.013567 0.012330 0.005235 -0.018790 0.013846 7C 2pz 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-0.233539 -0.235776 0.062813 0.137209 7C 1f0 0.201340 0.041730 0.199575 0.029356 0.024838 -0.105670 7C 1f+1 -0.204569 -0.048401 -0.186171 -0.009557 0.000629 0.127068 7C 1f-1 0.058657 0.108089 -0.023530 -0.057002 0.019940 0.020390 7C 1f+2 -0.119446 -0.009217 -0.096151 -0.023572 -0.023213 0.044007 7C 1f-2 -0.245508 -0.211282 -0.062069 0.111477 -0.084473 0.055951 7C 1f+3 -0.184769 -0.182985 0.045993 0.117045 -0.070931 0.002478 7C 1f-3 -0.047678 -0.015681 0.046489 0.041376 -0.015603 0.003367 8C 1s -0.000085 -0.000054 -0.000189 -0.000318 -0.000288 -0.000173 8C 2s -0.000207 -0.000158 -0.000123 -0.000230 -0.000144 -0.000069 8C 3s 0.000249 0.004342 -0.003540 -0.014341 -0.017987 -0.009885 8C 4s -0.013693 -0.016671 0.040669 0.089643 0.091372 0.050832 8C 5s 0.054869 0.023170 -0.196779 -0.145497 -0.076023 -0.196629 8C 1pz -0.000412 -0.002117 -0.001316 -0.003178 -0.002299 0.001742 8C 1px 0.001331 0.006677 0.000780 0.004892 0.004925 -0.005625 8C 1py 0.001925 0.001386 -0.000517 0.000522 -0.000707 0.000396 8C 2pz 0.026363 0.030742 0.010146 0.023277 0.016623 -0.032889 8C 2px -0.057252 -0.084299 -0.086853 -0.117618 -0.081625 0.053692 8C 2py -0.037637 -0.021582 0.030622 0.025891 0.028261 0.027428 8C 3pz -0.026304 0.023604 0.035300 0.023109 0.012001 0.016320 8C 3px 0.069047 -0.055706 0.005705 -0.011169 -0.037014 0.024359 8C 3py 0.026000 -0.000048 -0.040260 -0.027199 -0.017148 -0.038090 8C 1dz2 -0.030235 -0.014393 0.009274 -0.008788 -0.002962 -0.002782 8C 1dxz 0.040595 0.020312 -0.009867 0.016165 0.005234 0.004903 8C 1dyz 0.030002 0.008228 -0.013649 0.002322 -0.001886 0.004840 8C 1dx2y2 0.043003 0.009456 -0.020396 0.003991 -0.000320 0.008331 8C 1dxy -0.061706 -0.003507 0.030770 -0.003684 0.000329 -0.019914 8C 2dz2 -0.060664 0.056898 0.098003 0.058224 0.017196 -0.061568 8C 2dxz 0.082421 -0.076650 -0.133915 -0.083596 -0.028227 0.083540 8C 2dyz 0.060451 0.003998 -0.057558 -0.021370 -0.006657 0.004672 8C 2dx2y2 0.089141 -0.001817 -0.081905 -0.017743 -0.000876 0.036113 8C 2dxy -0.092545 -0.063522 0.019698 -0.056144 -0.043431 0.001726 8C 1f0 -0.007357 -0.000192 0.010770 0.002821 0.004190 -0.001813 8C 1f+1 0.018317 0.004662 -0.015805 -0.004233 -0.006095 0.001219 8C 1f-1 -0.038950 -0.011731 0.020711 -0.004496 -0.003591 -0.006963 8C 1f+2 -0.073168 -0.020663 0.040138 -0.005026 0.000921 -0.014725 8C 1f-2 0.053877 0.017884 -0.026872 0.011021 0.005698 0.012771 8C 1f+3 -0.089637 -0.014181 0.055749 -0.009098 -0.005491 -0.027350 8C 1f-3 -0.094428 -0.023114 0.055555 -0.007655 -0.004015 -0.020809 9C 1s -0.000270 0.000084 0.000036 0.000100 0.000142 0.000592 9C 2s -0.000261 0.000047 -0.000033 0.000068 0.000260 0.000489 9C 3s -0.006584 0.008236 0.002291 0.007389 -0.010775 0.022747 9C 4s 0.037638 -0.055248 -0.013139 -0.021005 0.024519 -0.126390 9C 5s 0.020388 0.123823 0.233803 0.077943 -0.034959 0.116438 9C 1pz 0.000203 -0.000864 0.002862 0.002755 0.002064 -0.001331 9C 1px -0.000132 0.002000 -0.005774 -0.007105 -0.004631 -0.000422 9C 1py -0.000027 0.000840 -0.001942 -0.002403 0.000638 0.001487 9C 2pz -0.021441 0.069145 -0.009127 -0.029323 -0.011290 0.077045 9C 2px 0.034018 -0.078235 0.085595 0.098545 0.048185 -0.023524 9C 2py 0.002606 -0.002287 0.035057 0.029411 0.003766 0.013654 9C 3pz 0.015098 -0.020297 -0.074113 -0.025688 -0.000992 -0.022767 9C 3px -0.070684 -0.017442 0.049370 0.023424 -0.007878 0.000357 9C 3py -0.021815 -0.029696 -0.013204 -0.007068 0.003242 -0.012577 9C 1dz2 0.029575 0.014586 0.003619 -0.012809 0.008942 -0.010819 9C 1dxz -0.049204 -0.030326 -0.009293 0.017869 -0.014763 0.009747 9C 1dyz 0.004829 -0.002873 0.005927 0.000888 -0.000106 -0.008077 9C 1dx2y2 0.001667 -0.001959 0.009327 0.005235 -0.001797 -0.001060 9C 1dxy -0.042548 -0.015201 -0.026132 0.004017 -0.008306 0.017503 9C 2dz2 0.042946 0.016674 0.019587 -0.000083 0.030303 -0.017281 9C 2dxz -0.079646 -0.051292 -0.044880 0.007913 -0.048724 0.015639 9C 2dyz 0.017087 0.033814 -0.050927 -0.047721 0.011679 -0.003682 9C 2dx2y2 0.013985 0.069536 -0.060155 -0.067344 0.015035 0.029482 9C 2dxy 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0.067296 -0.012550 0.012929 -0.052293 0.067304 -0.059070 30O 4s -0.380945 0.018504 -0.089603 0.096050 -0.058938 0.078437 30O 5s -0.289591 -0.128267 0.507094 0.144427 -0.619580 0.287767 30O 1pz -0.037753 -0.024106 -0.034432 0.027371 -0.034623 -0.008026 30O 1px -0.014133 -0.000732 -0.021651 -0.016872 0.037216 -0.031683 30O 1py 0.058039 -0.038875 -0.000654 0.010629 0.013212 -0.019887 30O 2pz 0.236815 0.135402 0.123957 -0.132352 0.152675 0.053368 30O 2px 0.015391 -0.042640 0.143536 0.073068 -0.139904 0.135760 30O 2py -0.351340 0.153773 0.033018 -0.065230 -0.055990 0.083237 30O 3pz 0.516465 -0.053540 0.243043 -0.076065 0.135330 0.027293 30O 3px -0.419818 -0.006400 0.218873 0.026172 -0.190944 0.099704 30O 3py -0.646115 0.296625 -0.215683 -0.073297 -0.013035 0.042069 30O 1dz2 -0.034245 0.309626 0.229111 -0.257649 0.082182 0.181280 30O 1dxz -0.175727 -0.040049 -0.185886 0.069715 -0.112668 -0.013646 30O 1dyz 0.107981 -0.080782 -0.013931 0.120340 -0.125317 -0.001837 30O 1dx2y2 0.199279 0.083824 0.140203 -0.083454 0.050600 0.124066 30O 1dxy 0.206583 -0.226940 0.032799 0.072871 -0.015689 -0.094192 30O 2dz2 -0.032547 -0.334000 -0.309051 0.276204 -0.097753 -0.228027 30O 2dxz 0.168031 0.117986 0.179513 -0.133263 0.172607 0.018084 30O 2dyz 0.043393 0.050250 0.072143 -0.118668 0.152627 0.008334 30O 2dx2y2 0.024392 -0.179940 -0.025172 0.127780 -0.074963 -0.081094 30O 2dxy -0.263961 0.264698 0.019730 -0.094202 -0.004384 0.139217 30O 1f0 -0.014683 0.022706 0.028558 0.004217 -0.031047 0.035317 30O 1f+1 -0.064483 -0.134031 -0.145551 0.112508 -0.063598 -0.082932 30O 1f-1 -0.074788 -0.055714 -0.091242 0.036285 -0.035476 -0.043377 30O 1f+2 -0.204747 0.116819 -0.049432 -0.076583 0.045577 -0.015087 30O 1f-2 0.077616 -0.001544 0.057753 -0.043507 0.070505 -0.005550 30O 1f+3 -0.183537 0.158685 -0.026284 -0.079611 0.026302 0.033205 30O 1f-3 -0.119974 -0.008470 -0.101246 -0.000629 0.017981 -0.082122 31O 1s 0.000792 0.000570 -0.000563 -0.001427 -0.001121 -0.001384 31O 2s 0.002453 0.001425 -0.001439 -0.005032 -0.004049 -0.004799 31O 3s -0.062855 -0.012111 0.014328 0.062444 0.052040 0.057965 31O 4s 0.376520 0.018293 -0.096292 -0.098087 -0.027349 -0.071047 31O 5s 0.193936 -0.175155 0.547305 -0.252367 -0.568794 -0.301018 31O 1pz -0.036930 0.026212 0.035737 0.033780 0.028432 -0.008683 31O 1px -0.017657 0.000036 0.022955 -0.024114 -0.033247 -0.032720 31O 1py 0.059126 0.038812 0.000808 0.009162 -0.013840 -0.020530 31O 2pz 0.225491 -0.147314 -0.127345 -0.160453 -0.121470 0.057906 31O 2px 0.035633 0.047190 -0.150074 0.098456 0.120253 0.138476 31O 2py -0.346998 -0.149741 -0.037338 -0.060743 0.060819 0.085757 31O 3pz 0.510859 0.043054 -0.249573 -0.093560 -0.111152 0.030378 31O 3px -0.376031 0.027808 -0.236868 0.057284 0.174517 0.103487 31O 3py -0.652860 -0.296321 0.220309 -0.078839 0.016080 0.040239 31O 1dz2 0.030755 0.316555 0.242407 0.278617 0.032176 -0.192603 31O 1dxz 0.174650 -0.050206 -0.193997 -0.091102 -0.097719 0.015669 31O 1dyz -0.117245 -0.084959 -0.015048 -0.147451 -0.098970 0.002489 31O 1dx2y2 -0.186482 0.090800 0.138216 0.097566 0.036890 -0.128247 31O 1dxy -0.219802 -0.233866 0.033208 -0.079951 -0.004797 0.097978 31O 2dz2 0.036031 -0.343335 -0.324279 -0.300277 -0.044512 0.241033 31O 2dxz -0.160644 0.131224 0.187438 0.166375 0.143074 -0.021781 31O 2dyz -0.032897 0.057268 0.074665 0.149266 0.124241 -0.010349 31O 2dx2y2 -0.041333 -0.186497 -0.022032 -0.148081 -0.052773 0.084110 31O 2dxy 0.271283 0.269946 0.022814 0.099235 -0.016716 -0.144290 31O 1f0 -0.014726 -0.022624 -0.029060 0.009372 0.029040 0.036404 31O 1f+1 -0.064338 0.139651 0.152197 0.126315 0.041387 -0.088012 31O 1f-1 -0.074151 0.061955 0.096229 0.045277 0.028587 -0.046787 31O 1f+2 -0.210485 -0.117926 0.049316 -0.087443 -0.031205 -0.015133 31O 1f-2 0.076813 -0.000928 -0.060683 -0.056946 -0.059806 -0.004589 31O 1f+3 -0.190011 -0.161749 0.026261 -0.088741 -0.013083 0.035043 31O 1f-3 -0.122715 0.009269 0.103249 -0.004953 -0.016969 -0.084487 32O 1s 0.000142 0.004583 0.001308 0.007455 -0.016283 0.012910 32O 2s 0.000460 0.015807 0.004520 0.026173 -0.057037 0.045287 32O 3s -0.006246 -0.236605 -0.068231 -0.408476 0.888439 -0.707665 32O 4s 0.021554 0.553414 0.165654 0.990107 -2.113411 1.702207 32O 5s -0.039397 0.001815 -0.023749 0.037303 -0.237202 0.116268 32O 1pz 0.001161 -0.010882 0.000156 -0.010479 0.056502 -0.063920 32O 1px 0.002871 0.035092 0.009947 0.064091 -0.115167 0.091780 32O 1py 0.000507 -0.030648 -0.011601 -0.060549 0.134411 -0.102153 32O 2pz -0.007942 0.056787 -0.006362 0.055284 -0.324138 0.352742 32O 2px -0.006786 -0.183046 -0.054393 -0.341944 0.656698 -0.496614 32O 2py -0.000536 0.193532 0.062228 0.371813 -0.815368 0.634680 32O 3pz 0.080375 -0.004648 -0.041834 0.030397 -0.108834 0.093537 32O 3px 0.004417 -0.021601 -0.042480 -0.097594 0.148866 -0.141053 32O 3py -0.005683 -0.008245 0.001394 0.060247 -0.138717 0.103431 32O 1dz2 -0.020674 -0.101944 -0.051381 -0.139441 0.350149 -0.319690 32O 1dxz 0.015924 -0.064599 0.004384 -0.154515 0.284800 -0.215371 32O 1dyz -0.005088 -0.019118 0.019660 -0.002767 0.064900 -0.087151 32O 1dx2y2 0.029664 0.000144 0.025381 0.054699 -0.052737 0.072419 32O 1dxy 0.006091 0.080404 0.007357 0.098132 -0.133236 0.122191 32O 2dz2 0.021046 0.168243 0.065941 0.256840 -0.650800 0.576350 32O 2dxz -0.014935 0.115198 0.015397 0.262064 -0.472107 0.343469 32O 2dyz 0.003929 0.032330 -0.023295 0.013372 -0.161331 0.193945 32O 2dx2y2 -0.027464 0.003106 -0.021301 -0.043767 0.053561 -0.082362 32O 2dxy -0.006475 -0.136074 -0.028213 -0.214533 0.364874 -0.290583 32O 1f0 0.001790 0.096199 0.025117 0.151249 -0.343178 0.268143 32O 1f+1 -0.004092 -0.061899 -0.021674 -0.096079 0.211989 -0.162054 32O 1f-1 0.009555 0.124744 0.035948 0.193674 -0.473299 0.397896 32O 1f+2 0.004185 -0.060322 -0.010635 -0.093434 0.223813 -0.173570 32O 1f-2 -0.007564 0.072084 0.018295 0.142965 -0.243720 0.166615 32O 1f+3 0.002654 -0.014503 -0.004367 -0.020125 0.049107 -0.032448 32O 1f-3 0.004834 -0.035208 -0.010349 -0.065346 0.124639 -0.075654 33O 1s -0.000998 -0.000120 -0.000084 -0.000462 -0.000777 -0.000254 33O 2s -0.002995 -0.000015 0.000068 -0.001726 -0.002431 -0.001086 33O 3s 0.058904 -0.001407 -0.003551 0.026899 0.042121 0.021625 33O 4s -0.290266 -0.039806 0.004119 -0.072023 -0.194528 -0.086855 33O 5s -0.249670 0.392181 0.143334 -0.164979 0.088730 -0.096464 33O 1pz 0.052262 -0.003491 0.033065 0.007046 -0.017599 -0.027721 33O 1px -0.002820 0.006140 0.024871 0.007164 -0.001349 -0.002724 33O 1py 0.033783 0.042248 -0.020479 -0.033241 0.000914 -0.000870 33O 2pz -0.300940 0.046733 -0.128128 -0.063871 0.027511 0.095858 33O 2px 0.049521 -0.068627 -0.148559 0.002048 0.050724 0.078660 33O 2py -0.174134 -0.181639 0.094500 0.158388 -0.028091 -0.012550 33O 3pz -0.614287 -0.226732 -0.326805 -0.011834 -0.022532 0.131773 33O 3px 0.445650 -0.029922 -0.021949 0.001587 0.060443 0.019384 33O 3py -0.193016 -0.293640 -0.012261 0.094992 -0.068230 -0.025161 33O 1dz2 -0.090035 -0.208708 0.249636 0.263933 -0.163965 -0.142565 33O 1dxz -0.175747 -0.089175 -0.115051 0.039416 0.065351 0.048221 33O 1dyz -0.130599 0.050910 -0.232396 -0.137121 0.006968 0.123302 33O 1dx2y2 0.148759 0.071120 0.042170 -0.008506 0.022451 -0.085045 33O 1dxy -0.028730 -0.213291 0.192008 0.151242 -0.016015 -0.114083 33O 2dz2 -0.052578 0.159598 -0.357652 -0.262295 0.151124 0.206091 33O 2dxz 0.235100 0.053490 0.124778 -0.006852 -0.057042 -0.056833 33O 2dyz 0.044227 -0.132926 0.228532 0.180822 -0.041219 -0.117446 33O 2dx2y2 -0.068706 -0.011452 0.045766 0.000645 -0.017915 0.025823 33O 2dxy 0.123939 0.301166 -0.214904 -0.217239 0.054543 0.117729 33O 1f0 -0.084993 -0.017800 -0.093913 -0.002965 -0.007338 0.049615 33O 1f+1 0.164840 -0.012104 0.191638 0.068922 -0.033051 -0.114993 33O 1f-1 -0.085064 -0.052178 0.014678 0.048610 -0.016895 0.015364 33O 1f+2 0.038763 0.025159 0.035762 -0.003442 0.018298 -0.027912 33O 1f-2 0.121986 0.157875 -0.070041 -0.117279 0.055226 0.012659 33O 1f+3 0.083542 0.049624 0.057229 -0.011397 0.016897 -0.032432 33O 1f-3 0.068779 0.119010 -0.089974 -0.093901 0.036442 0.049382 34O 1s -0.000651 0.000061 0.000453 0.000301 -0.000892 0.000497 34O 2s -0.001762 0.000632 0.001118 0.001222 -0.002921 0.001900 34O 3s 0.048887 -0.013050 -0.015313 -0.017506 0.040941 -0.027009 34O 4s -0.318540 0.015818 0.085880 0.023158 -0.122168 0.039664 34O 5s -0.231117 0.293591 -0.243506 0.174995 -0.030669 0.282501 34O 1pz 0.034451 -0.018439 -0.040035 -0.019817 -0.017682 0.019464 34O 1px 0.027744 -0.013221 -0.002813 -0.009459 0.006882 -0.006886 34O 1py -0.051626 -0.035494 -0.001846 -0.026857 0.001743 0.000559 34O 2pz -0.175200 0.079176 0.187013 0.097176 0.081092 -0.105519 34O 2px -0.209844 0.109652 -0.017618 0.066240 -0.052701 0.056651 34O 2py 0.286489 0.152338 0.004667 0.128120 0.009894 -0.016317 34O 3pz -0.122271 -0.034417 0.228628 0.033748 0.067486 -0.121060 34O 3px -0.811248 -0.042592 0.200197 0.003422 0.036469 0.019138 34O 3py 0.381054 0.310955 -0.203959 0.119170 0.019599 -0.002982 34O 1dz2 -0.064417 -0.072351 -0.010143 -0.094065 -0.003900 0.072507 34O 1dxz -0.114127 -0.268646 -0.181420 -0.262005 -0.142135 0.134378 34O 1dyz 0.148433 0.153272 -0.008281 0.111265 0.026725 -0.051800 34O 1dx2y2 0.273065 -0.029112 -0.229261 -0.121028 -0.056912 0.107028 34O 1dxy 0.112940 -0.170380 -0.156784 -0.109326 -0.025907 0.138050 34O 2dz2 0.092819 0.043474 0.003012 0.066714 0.009770 -0.071380 34O 2dxz -0.044891 0.271875 0.314033 0.289360 0.176158 -0.201369 34O 2dyz -0.134722 -0.152622 -0.015475 -0.116577 -0.033804 0.058020 34O 2dx2y2 -0.226697 0.101349 0.181988 0.158505 0.050902 -0.079777 34O 2dxy 0.106996 0.274924 0.098818 0.182161 0.051025 -0.135889 34O 1f0 0.128463 -0.063667 -0.129951 -0.068275 -0.047107 0.077239 34O 1f+1 0.018602 -0.032930 -0.021621 -0.036851 -0.008455 0.009718 34O 1f-1 -0.065445 -0.019086 0.033532 -0.002217 -0.000793 -0.022543 34O 1f+2 -0.130195 0.057879 0.162268 0.069269 0.049057 -0.085476 34O 1f-2 0.065095 -0.031469 -0.057380 -0.018209 -0.017697 0.042581 34O 1f+3 -0.132226 -0.114603 0.007589 -0.092454 -0.022441 -0.012693 34O 1f-3 -0.213838 -0.163394 0.013497 -0.119317 -0.038654 0.030780 35O 1s 0.001198 0.000854 0.000239 0.000521 -0.000826 0.001678 35O 2s 0.003745 0.002355 0.000329 0.001750 -0.002994 0.005639 35O 3s -0.073771 -0.023632 0.003593 -0.014469 0.032628 -0.061579 35O 4s 0.332021 0.069203 -0.017285 -0.018635 0.089040 0.075166 35O 5s 0.447397 -0.274218 -0.285953 0.018771 -0.715393 0.120900 35O 1pz -0.042378 -0.000825 -0.038217 -0.001218 -0.006143 0.027504 35O 1px -0.025209 0.006160 -0.012924 -0.021345 0.049369 -0.027220 35O 1py -0.035462 -0.041524 0.023477 0.024340 0.003600 -0.018674 35O 2pz 0.238357 0.008498 0.171610 0.005774 0.013516 -0.139444 35O 2px 0.198082 -0.093614 -0.009393 0.070858 -0.179366 0.075125 35O 2py 0.220707 0.162263 -0.136825 -0.140062 -0.009915 0.070614 35O 3pz 0.245186 0.222264 0.311080 -0.000905 0.130857 -0.101155 35O 3px 0.698276 0.025052 0.033961 -0.061237 -0.155115 -0.096785 35O 3py 0.424084 0.269583 0.039799 -0.153630 0.078816 -0.031289 35O 1dz2 0.163016 0.190659 -0.026418 -0.131443 0.011587 0.103812 35O 1dxz 0.055764 0.144330 -0.215467 -0.183420 0.057489 0.072474 35O 1dyz 0.129240 0.068016 0.047817 -0.000022 0.104533 -0.043895 35O 1dx2y2 -0.167572 0.110344 -0.324830 -0.196641 0.097599 0.144674 35O 1dxy -0.074917 -0.218690 0.121622 0.107584 0.048394 -0.119593 35O 2dz2 -0.166671 -0.154576 0.056115 0.117712 0.020118 -0.116062 35O 2dxz 0.116826 -0.084493 0.329220 0.171849 -0.038917 -0.146037 35O 2dyz -0.047046 -0.030085 0.011703 0.000066 -0.090291 0.009718 35O 2dx2y2 0.112860 -0.221597 0.312749 0.253871 -0.159305 -0.127091 35O 2dxy 0.166095 0.277939 -0.176678 -0.165095 -0.054217 0.148176 35O 1f0 -0.129169 -0.002407 -0.150907 -0.046674 -0.003544 0.082894 35O 1f+1 0.051894 0.031817 0.038013 -0.032757 0.055800 -0.052840 35O 1f-1 0.010802 -0.051347 0.047222 0.030701 0.011118 -0.033932 35O 1f+2 0.085011 0.006255 0.103503 0.021103 0.003397 -0.040065 35O 1f-2 0.153188 0.051687 0.104459 -0.007578 0.011615 -0.058253 35O 1f+3 0.106523 0.193435 -0.116982 -0.149772 0.083827 0.033148 35O 1f-3 -0.039407 -0.061432 0.053476 0.035632 0.042432 -0.069705 708 709 710 711 712 713 7.02476 7.03143 7.04003 7.04172 7.08156 7.17245 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000126 -0.001063 -0.000093 -0.000164 0.000202 -0.000721 0Cu 2s -0.000168 -0.005950 -0.000311 -0.000597 0.000373 -0.001575 0Cu 3s -0.002016 -0.024479 -0.001807 -0.003250 0.003411 -0.012584 0Cu 4s 0.003592 0.084324 0.004117 0.008885 -0.007076 0.026550 0Cu 5s -0.016835 -0.238865 -0.118196 -0.031139 0.061540 -0.075659 0Cu 6s 0.017133 0.300091 0.085522 0.028744 -0.022484 0.082604 0Cu 1pz -0.004497 -0.002985 0.001507 0.000925 0.002313 -0.000405 0Cu 1px -0.001735 0.008172 -0.001318 0.000374 0.001047 0.000066 0Cu 1py 0.000704 0.000403 0.006261 0.000663 -0.000606 0.004971 0Cu 2pz 0.017835 0.013748 -0.006016 -0.003339 -0.008763 0.001920 0Cu 2px 0.007096 -0.038178 0.005090 -0.001756 -0.004171 -0.001417 0Cu 2py -0.002673 -0.002362 -0.025483 -0.002762 0.002373 -0.016248 0Cu 3pz -0.021480 -0.038578 0.008189 0.001504 0.005006 -0.006334 0Cu 3px -0.010834 0.111295 -0.006232 0.004998 0.004988 0.014418 0Cu 3py 0.001839 0.010413 0.038259 0.004917 -0.002278 -0.015942 0Cu 1dz2 0.009293 -0.004868 -0.001917 0.008058 -0.008489 0.000678 0Cu 1dxz -0.014290 -0.004346 0.006659 -0.004758 0.014268 0.001493 0Cu 1dyz 0.003731 -0.001895 -0.005173 -0.005671 0.009403 -0.001339 0Cu 1dx2y2 -0.006192 0.007193 -0.005621 -0.000667 0.005700 -0.001529 0Cu 1dxy 0.005077 0.005707 0.019778 0.001808 0.000178 0.002563 0Cu 2dz2 -0.030449 0.020222 0.005238 -0.028022 0.024047 -0.001218 0Cu 2dxz 0.045313 0.020773 -0.021707 0.010300 -0.040677 -0.004730 0Cu 2dyz -0.013109 0.008582 0.017386 -0.003482 -0.026410 0.006333 0Cu 2dx2y2 0.018313 -0.031940 0.020633 -0.001917 -0.016345 0.006713 0Cu 2dxy -0.016539 -0.019372 -0.058886 -0.012791 0.000047 -0.016237 0Cu 3dz2 0.067993 -0.069397 -0.005936 0.091709 -0.024172 0.000541 0Cu 3dxz -0.079114 -0.078650 0.039117 -0.016186 0.049000 0.008198 0Cu 3dyz 0.074993 -0.033129 -0.035430 0.129104 0.050542 -0.024441 0Cu 3dx2y2 -0.021405 0.115171 -0.040352 0.024061 0.020579 -0.025675 0Cu 3dxy 0.047438 0.050191 0.077881 0.069823 0.004009 0.071400 0Cu 4pz -0.014572 0.119859 -0.015557 -0.032779 0.090538 0.025092 0Cu 4px 0.009125 -0.314076 0.027960 -0.025908 0.007634 -0.060206 0Cu 4py 0.016300 -0.010362 -0.028996 -0.012040 -0.009876 0.152162 0Cu 4dz2 -0.274917 0.032242 0.017436 -0.052689 0.158717 0.036696 0Cu 4dxz 0.270073 0.044906 -0.185166 -0.011388 -0.252061 -0.058501 0Cu 4dyz -0.298987 -0.003595 0.128353 -0.001302 -0.187045 0.012779 0Cu 4dx2y2 0.078426 -0.029816 0.201171 0.019787 -0.164286 0.053419 0Cu 4dxy -0.162863 0.005559 -0.343687 -0.042702 -0.025358 0.073246 0Cu 1f0 0.011206 -0.006270 0.011896 -0.001056 -0.004130 0.030872 0Cu 1f+1 -0.007834 0.003832 0.006751 -0.006479 0.008995 0.005268 0Cu 1f-1 -0.009537 -0.001334 0.025762 0.005994 0.014068 0.045843 0Cu 1f+2 0.023424 0.007047 0.002056 0.004600 -0.022548 0.011062 0Cu 1f-2 -0.001465 0.002061 0.023126 -0.001136 -0.008823 0.049772 0Cu 1f+3 -0.012523 0.009037 -0.007312 -0.001128 0.013866 -0.028943 0Cu 1f-3 0.006634 0.002929 0.013338 0.004375 -0.000055 0.027937 1Cu 1s -0.000141 0.001507 -0.000202 0.000192 0.000202 0.001176 1Cu 2s -0.000261 0.006894 -0.000729 0.000624 0.000374 0.002417 1Cu 3s -0.002374 0.032189 -0.004009 0.003689 0.003403 0.020278 1Cu 4s 0.004948 -0.100428 0.010330 -0.009635 -0.007171 -0.041499 1Cu 5s -0.020401 0.275705 -0.134089 0.014857 0.062746 0.088621 1Cu 6s 0.023631 -0.307200 0.106672 -0.014078 -0.026222 -0.093650 1Cu 1pz 0.004683 -0.002961 -0.001603 0.000395 -0.002350 -0.000536 1Cu 1px 0.001596 0.008242 0.000947 0.000439 -0.001091 0.000026 1Cu 1py -0.000754 0.000149 -0.006373 -0.000451 0.000660 0.005318 1Cu 2pz -0.018429 0.013666 0.006225 -0.001249 0.008718 0.002536 1Cu 2px -0.006393 -0.038490 -0.003320 -0.001926 0.004307 -0.001437 1Cu 2py 0.002833 -0.001337 0.025735 0.001747 -0.002525 -0.017444 1Cu 3pz 0.021140 -0.038651 -0.006834 -0.001073 -0.003309 -0.008114 1Cu 3px 0.008357 0.112058 0.000878 0.004442 -0.004839 0.016143 1Cu 3py -0.001707 0.008896 -0.037033 -0.001617 0.001931 -0.015881 1Cu 1dz2 0.008033 0.005073 -0.000372 -0.009015 -0.008785 -0.000674 1Cu 1dxz -0.014436 0.004139 0.005670 0.006669 0.014535 -0.001838 1Cu 1dyz 0.003640 0.001918 -0.006014 0.004044 0.009153 0.000922 1Cu 1dx2y2 -0.006191 -0.007439 -0.005417 -0.000375 0.005162 0.001325 1Cu 1dxy 0.005171 -0.004844 0.019972 0.001447 -0.000160 -0.000980 1Cu 2dz2 -0.026461 -0.021285 0.000085 0.031039 0.025277 0.001132 1Cu 2dxz 0.046473 -0.020628 -0.019305 -0.016670 -0.041837 0.005570 1Cu 2dyz -0.011594 -0.008812 0.016111 0.008664 -0.025159 -0.004950 1Cu 2dx2y2 0.018270 0.033449 0.018986 0.005689 -0.014751 -0.005800 1Cu 2dxy -0.016460 0.016997 -0.061468 0.003193 0.001384 0.011778 1Cu 3dz2 0.056988 0.075116 0.010313 -0.098305 -0.028133 0.000584 1Cu 3dxz -0.082843 0.081304 0.033934 0.028359 0.052288 -0.008394 1Cu 3dyz 0.063504 0.037392 -0.009266 -0.143149 0.043492 0.022493 1Cu 3dx2y2 -0.020639 -0.122100 -0.031292 -0.032431 0.016528 0.022625 1Cu 3dxy 0.044329 -0.047559 0.093157 -0.059904 -0.000971 -0.065922 1Cu 4pz 0.019562 0.120824 0.013081 -0.028700 -0.099708 0.033966 1Cu 4px -0.001621 -0.318217 -0.010163 -0.025788 -0.009960 -0.076541 1Cu 4py -0.020510 -0.009825 0.019010 -0.009845 0.011601 0.174125 1Cu 4dz2 -0.277866 -0.040157 0.014052 0.074635 0.169856 -0.050437 1Cu 4dxz 0.277685 -0.048462 -0.189874 -0.034034 -0.254897 0.047191 1Cu 4dyz -0.305427 -0.005974 0.132030 0.052787 -0.177416 -0.013014 1Cu 4dx2y2 0.085159 0.037523 0.203539 0.016465 -0.171383 -0.026979 1Cu 4dxy -0.164877 -0.025696 -0.352274 -0.010201 -0.022211 -0.098286 1Cu 1f0 -0.011263 -0.007016 -0.011872 -0.002715 0.004497 0.031116 1Cu 1f+1 0.007676 0.003819 -0.005849 -0.007996 -0.009591 0.005564 1Cu 1f-1 0.010395 -0.001945 -0.027340 0.000634 -0.014142 0.045983 1Cu 1f+2 -0.023884 0.006770 -0.003082 0.005295 0.023559 0.011873 1Cu 1f-2 0.000375 0.001484 -0.023364 -0.005797 0.008813 0.050845 1Cu 1f+3 0.012999 0.009689 0.007549 -0.000126 -0.014484 -0.029359 1Cu 1f-3 -0.006505 0.002487 -0.014786 0.002153 0.000538 0.028770 2C 1s 0.000921 -0.000351 -0.000313 0.000741 0.000657 0.002907 2C 2s 0.001033 -0.000455 -0.000361 0.000539 0.000759 0.003631 2C 3s 0.003796 0.000453 -0.007534 0.021410 -0.005789 -0.057248 2C 4s -0.086709 0.035895 0.065884 -0.193472 -0.028460 -0.145756 2C 5s 0.372554 0.045039 -0.054109 0.068892 0.236168 -0.383798 2C 1pz -0.007876 0.005546 0.005926 -0.001016 -0.000466 -0.015812 2C 1px 0.014178 -0.015074 -0.018221 0.004674 -0.012363 -0.003328 2C 1py 0.002014 -0.002835 -0.003638 0.001053 -0.005137 -0.014833 2C 2pz -0.006468 -0.044013 -0.035740 -0.095241 -0.089012 -0.144427 2C 2px -0.226593 0.199477 0.244349 -0.111023 0.135931 -0.034555 2C 2py -0.093148 0.048185 0.074835 -0.086430 0.006201 -0.015188 2C 3pz 0.111300 -0.009094 -0.028341 0.018762 0.050068 -0.087630 2C 3px -0.035758 0.053811 0.013230 0.001324 0.060894 0.016306 2C 3py 0.043523 0.029157 -0.013333 -0.026073 0.048509 -0.132349 2C 1dz2 -0.012099 0.001115 0.009532 0.001655 0.001171 0.000545 2C 1dxz 0.007919 -0.000496 -0.011223 -0.010836 -0.012087 0.001677 2C 1dyz -0.005434 0.001760 0.006674 -0.004525 -0.003823 -0.010351 2C 1dx2y2 0.003385 0.000923 0.002116 0.003556 0.003051 0.006470 2C 1dxy 0.008352 -0.002858 -0.017914 -0.009026 -0.006358 -0.001787 2C 2dz2 0.027393 -0.045995 -0.040252 0.005993 -0.036851 -0.028549 2C 2dxz -0.058185 0.074024 0.070395 -0.044818 0.046153 -0.004810 2C 2dyz -0.066995 0.024624 0.031437 -0.061483 -0.000059 -0.055192 2C 2dx2y2 -0.039935 0.022726 0.027504 0.000580 0.034880 0.032033 2C 2dxy 0.025012 0.019314 0.016789 -0.016778 -0.021272 -0.003197 2C 1f0 -0.012466 -0.004080 0.009904 0.011455 0.003565 -0.015508 2C 1f+1 0.003962 0.009192 -0.005974 -0.022915 -0.010883 -0.038422 2C 1f-1 -0.002418 -0.001509 0.002840 -0.001435 -0.002138 -0.000278 2C 1f+2 0.007383 0.004057 -0.001252 0.004134 0.004551 0.032311 2C 1f-2 0.002866 0.008753 -0.005949 -0.019733 -0.000386 0.004966 2C 1f+3 -0.009784 0.014083 0.007705 -0.007944 0.006752 0.004423 2C 1f-3 -0.013430 0.011243 0.011683 -0.008146 0.001225 -0.032308 3C 1s -0.000804 0.000184 -0.000170 0.000631 -0.000756 -0.003824 3C 2s -0.000974 0.000350 -0.000239 0.000530 -0.000799 -0.004977 3C 3s -0.001899 -0.006788 -0.010075 0.024149 0.003572 0.097711 3C 4s 0.052173 0.028234 0.048376 -0.185099 0.052856 0.136110 3C 5s -0.340024 -0.052608 0.031480 0.120090 -0.229529 0.820270 3C 1pz -0.003942 0.003963 -0.006702 0.000994 0.006335 0.013739 3C 1px 0.014354 -0.013339 0.018775 -0.006885 -0.010747 0.003706 3C 1py 0.000454 -0.002570 0.005265 -0.003024 -0.006692 -0.023795 3C 2pz 0.094078 -0.040050 0.094793 -0.081421 -0.014323 0.026514 3C 2px -0.164741 0.175371 -0.252050 0.077820 0.161526 0.067198 3C 2py -0.083283 0.009619 -0.067814 0.143714 -0.031480 -0.189232 3C 3pz -0.061299 -0.024899 0.025191 -0.009814 -0.031857 0.218976 3C 3px -0.045772 0.048809 -0.064793 0.008980 0.000498 0.134096 3C 3py 0.079495 0.016555 -0.002482 -0.025100 0.066300 -0.156231 3C 1dz2 -0.008154 0.002482 -0.007239 -0.003393 0.006935 0.002483 3C 1dxz 0.013426 -0.002773 0.009226 0.001834 -0.006294 -0.002585 3C 1dyz 0.001491 -0.002551 0.004858 0.008926 -0.008441 -0.011465 3C 1dx2y2 0.001247 -0.002856 0.008306 0.010423 -0.012827 -0.005964 3C 1dxy -0.008387 0.001139 -0.015591 -0.004293 0.004187 0.002412 3C 2dz2 -0.002894 -0.000382 -0.038170 0.013130 -0.003975 0.032752 3C 2dxz -0.004776 0.007704 0.036688 -0.006567 0.016693 0.046232 3C 2dyz -0.053295 0.022928 -0.033632 0.063213 0.000251 -0.061307 3C 2dx2y2 -0.024374 0.019022 -0.012059 0.039422 0.010303 -0.046213 3C 2dxy 0.052291 -0.074347 0.093406 -0.031792 -0.066221 -0.061793 3C 1f0 0.008757 -0.010872 0.013823 -0.003048 -0.004508 0.024794 3C 1f+1 -0.004756 0.006657 -0.010954 -0.004226 0.008561 0.029380 3C 1f-1 -0.000638 0.002164 0.001035 0.007355 -0.001625 -0.012289 3C 1f+2 -0.003079 0.008040 -0.002030 0.019614 -0.000890 0.005394 3C 1f-2 -0.008808 0.001146 -0.005570 -0.001358 -0.001395 -0.033915 3C 1f+3 0.006173 0.004850 0.013644 0.006949 0.001948 0.028934 3C 1f-3 -0.000454 0.005146 0.007692 0.025644 -0.009574 -0.060419 4C 1s 0.004667 -0.001741 -0.002121 0.005524 0.004430 0.011183 4C 2s 0.012597 -0.003390 -0.005114 0.012458 0.012195 0.022000 4C 3s -0.141772 0.024999 0.040166 -0.068329 -0.095630 -0.091899 4C 4s 0.123399 0.032621 0.048302 -0.237457 -0.115848 -0.539369 4C 5s 0.285876 -0.010713 0.038355 -0.136520 -0.001137 -0.003610 4C 1pz -0.082478 0.090875 0.079103 -0.039787 0.015981 -0.035738 4C 1px 0.183936 -0.262373 -0.224527 0.070039 -0.125641 -0.030664 4C 1py 0.021044 -0.049248 -0.040306 0.004275 -0.040697 -0.032689 4C 2pz -0.365061 0.330763 0.411666 -0.285527 0.110836 0.055360 4C 2px 0.873409 -0.980088 -1.027378 0.252339 -0.619319 -0.143189 4C 2py 0.154337 -0.194486 -0.172422 -0.087858 -0.165392 -0.089286 4C 3pz 0.386316 0.166515 0.075347 -0.008463 0.339210 -0.334304 4C 3px 0.473162 -0.456598 -0.448540 0.081379 -0.209783 -0.138354 4C 3py 0.420266 -0.083362 -0.117846 0.045579 0.121789 -0.205480 4C 1dz2 -0.037607 0.046628 0.027711 -0.016957 0.042808 0.077160 4C 1dxz 0.097401 -0.097981 -0.060993 0.087979 -0.026115 0.063312 4C 1dyz 0.013617 -0.004656 0.013904 0.005986 -0.008243 0.038091 4C 1dx2y2 -0.009279 0.008689 0.026776 -0.033653 -0.045327 -0.100460 4C 1dxy 0.001573 -0.060211 -0.067512 0.012192 -0.024829 -0.046127 4C 2dz2 0.062274 -0.062701 -0.135660 0.101407 0.021891 0.323179 4C 2dxz -0.025695 0.035274 0.171988 0.075144 0.050905 0.261999 4C 2dyz 0.126854 -0.031630 0.006313 0.083654 0.003966 0.232618 4C 2dx2y2 0.052441 0.027286 0.068209 -0.063091 -0.072368 -0.365930 4C 2dxy -0.164710 0.067112 0.051608 -0.074854 0.114324 -0.104927 4C 1f0 0.044505 -0.048045 -0.142990 -0.043303 -0.043889 -0.014290 4C 1f+1 -0.069015 0.049512 0.140886 0.035873 0.024269 -0.030913 4C 1f-1 0.040890 -0.016357 -0.011590 -0.007290 -0.033340 0.036378 4C 1f+2 -0.024174 0.031896 0.081757 0.024783 0.036609 0.013289 4C 1f-2 -0.134574 0.062795 0.127662 0.037383 0.080516 0.033345 4C 1f+3 -0.116279 0.047593 0.072410 0.009489 0.083643 -0.011124 4C 1f-3 -0.047921 0.017104 0.015018 0.007454 0.010312 0.004708 5C 1s -0.002564 -0.000550 -0.000425 0.005973 -0.006381 -0.013144 5C 2s -0.008194 -0.001503 -0.001577 0.014709 -0.016379 -0.023010 5C 3s 0.137547 -0.003117 0.026979 -0.107296 0.103619 0.092478 5C 4s -0.311055 0.087304 -0.043902 -0.159871 0.274197 0.466995 5C 5s -0.359734 0.055002 0.041631 -0.116516 0.006047 -0.341492 5C 1pz -0.053617 0.078069 -0.074304 0.021910 0.058428 0.023534 5C 1px 0.207033 -0.242644 0.234416 -0.122919 -0.113124 0.031945 5C 1py 0.024241 -0.050342 0.044936 -0.001535 -0.054211 -0.041326 5C 2pz -0.309020 0.327771 -0.319741 0.042653 0.283737 -0.109457 5C 2px 0.876341 -0.872193 1.055896 -0.497911 -0.570158 -0.023532 5C 2py 0.177003 -0.237662 0.188985 0.113835 -0.273220 0.076138 5C 3pz -0.412866 0.143210 -0.142529 0.092732 -0.061859 0.260295 5C 3px 0.158065 -0.424137 0.468112 -0.107140 -0.354602 0.221009 5C 3py 0.596280 -0.092797 0.082072 -0.103625 0.190982 -0.557836 5C 1dz2 -0.048598 0.024351 -0.008468 0.042894 -0.003013 -0.061568 5C 1dxz 0.047277 -0.039793 0.004980 -0.000945 -0.065493 -0.089390 5C 1dyz 0.025762 -0.039444 0.031677 -0.019661 -0.028417 0.035425 5C 1dx2y2 0.053308 -0.046194 0.043689 -0.083040 0.021762 0.156645 5C 1dxy -0.036781 0.073351 -0.091537 0.053050 0.034858 0.058877 5C 2dz2 0.036087 -0.023467 0.120483 0.000429 -0.014363 -0.184524 5C 2dxz 0.025262 0.019299 -0.173115 0.098845 -0.049350 -0.384990 5C 2dyz 0.010806 0.018704 -0.052391 -0.032090 0.066671 0.240705 5C 2dx2y2 -0.069712 0.042988 -0.097731 -0.047295 0.122095 0.656994 5C 2dxy 0.190376 -0.048734 0.050853 -0.078826 -0.092500 0.318267 5C 1f0 0.014429 -0.026640 0.074572 0.003758 -0.009072 0.046924 5C 1f+1 0.031086 0.004516 -0.047112 -0.008411 0.001426 0.043412 5C 1f-1 -0.026613 0.026924 -0.082359 -0.012684 0.024159 0.032988 5C 1f+2 -0.095545 0.062715 -0.151252 -0.009128 0.070732 0.059829 5C 1f-2 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0.263424 -0.337370 31O 2dx2y2 -0.113250 -0.110439 -0.118199 0.003409 0.108610 -0.462021 31O 2dxy 0.244383 0.295064 0.189740 0.056756 -0.266226 0.127158 31O 1f0 -0.037371 -0.057731 -0.046390 -0.014652 0.052954 -0.000452 31O 1f+1 0.015163 -0.020111 -0.072193 -0.011870 0.004029 -0.081695 31O 1f-1 -0.005855 -0.023217 -0.066361 -0.000451 0.021648 -0.042843 31O 1f+2 -0.051586 -0.011866 -0.048184 0.029626 0.059629 -0.097530 31O 1f-2 0.086678 0.121312 0.121235 0.038091 -0.101582 0.087346 31O 1f+3 -0.088537 -0.072072 -0.083985 0.003258 0.089817 -0.149372 31O 1f-3 0.016510 0.035639 -0.027483 0.024063 -0.014156 -0.035658 32O 1s 0.000811 0.003552 -0.004441 0.000967 0.000187 0.000767 32O 2s 0.003065 0.010936 -0.015869 0.003304 0.000527 0.002355 32O 3s -0.052293 -0.139513 0.255041 -0.050522 -0.006231 -0.028779 32O 4s 0.127673 0.381616 -0.607905 0.121231 0.008982 0.076698 32O 5s 0.044572 -0.446540 -0.166489 0.003137 0.013698 -0.130414 32O 1pz 0.145847 -0.009314 -0.004013 0.211179 0.199061 -0.002669 32O 1px 0.062632 -0.007068 -0.047960 0.083593 0.073726 0.006474 32O 1py -0.012781 -0.007006 0.028837 -0.012338 -0.004484 -0.001227 32O 2pz -0.813485 0.050762 0.020511 -1.201894 -1.156369 0.011727 32O 2px -0.350559 0.048920 0.262461 -0.477125 -0.429841 -0.012805 32O 2py 0.073717 0.040420 -0.227531 0.070139 0.028196 0.015285 32O 3pz -0.198355 0.067668 0.007194 -0.267976 -0.295684 0.001916 32O 3px -0.090684 -0.172287 0.022465 -0.114184 -0.090743 0.012821 32O 3py 0.021540 -0.093775 -0.116517 0.004673 0.007514 -0.111062 32O 1dz2 0.084852 -0.038894 0.081119 0.198532 0.230344 -0.008100 32O 1dxz -0.158215 -0.019216 0.074048 -0.296354 -0.291462 0.003712 32O 1dyz 0.324446 -0.029848 -0.006871 0.416679 0.368671 -0.026069 32O 1dx2y2 -0.042221 0.062594 0.017707 -0.107086 -0.127575 -0.012496 32O 1dxy 0.121032 0.016395 -0.134085 0.161528 0.151145 0.073540 32O 2dz2 -0.230828 0.059345 -0.147019 -0.423283 -0.460323 0.011071 32O 2dxz 0.381690 0.006994 -0.164508 0.608475 0.580888 -0.004679 32O 2dyz -0.609184 0.052449 0.025518 -0.843502 -0.787864 0.027659 32O 2dx2y2 0.124985 -0.057688 -0.026938 0.227688 0.242658 0.013195 32O 2dxy -0.251845 -0.014015 0.210365 -0.341891 -0.313785 -0.067871 32O 1f0 0.014695 0.021573 -0.100075 0.002123 -0.013951 0.009388 32O 1f+1 -0.041774 -0.010306 0.064821 -0.051915 -0.043185 -0.004943 32O 1f-1 -0.131022 0.030544 -0.105856 -0.225149 -0.235006 0.008056 32O 1f+2 0.026331 -0.018459 0.065588 0.037898 0.043652 -0.007588 32O 1f-2 0.255412 -0.010585 -0.109177 0.385368 0.355811 0.007235 32O 1f+3 -0.032643 -0.005048 0.031669 -0.042751 -0.039206 -0.003338 32O 1f-3 -0.130440 0.002643 0.036898 -0.198821 -0.181774 0.010470 33O 1s 0.002240 0.003218 -0.001857 -0.002639 0.000245 -0.002267 33O 2s 0.007289 0.010401 -0.005714 -0.009025 0.000925 -0.007999 33O 3s -0.083468 -0.123727 0.064361 0.111814 -0.009709 0.108042 33O 4s -0.000423 0.075618 0.076894 -0.103443 0.123954 -0.271450 33O 5s 0.836855 1.080035 -1.090716 -0.796919 -0.697501 -0.473197 33O 1pz -0.064281 -0.067249 0.069938 0.053375 0.012892 0.066084 33O 1px 0.048363 0.053797 -0.032013 -0.047515 -0.006884 -0.006855 33O 1py -0.034988 -0.021207 0.019436 0.010157 0.015504 0.035314 33O 2pz 0.245413 0.278028 -0.300281 -0.212603 -0.091877 -0.291874 33O 2px -0.138255 -0.199683 0.077821 0.180165 0.030985 0.070186 33O 2py 0.162494 0.099018 -0.109657 -0.052478 -0.086947 -0.117554 33O 3pz 0.343942 0.322951 -0.495107 -0.262728 -0.145757 -0.096583 33O 3px -0.294923 -0.288394 0.426357 0.321405 0.286961 0.069869 33O 3py 0.199281 0.095041 -0.055249 -0.060537 -0.026261 -0.066790 33O 1dz2 -0.056873 -0.171157 0.147675 0.080721 0.023068 0.251902 33O 1dxz 0.271353 0.338978 -0.328376 -0.201699 -0.089748 -0.100499 33O 1dyz -0.135259 -0.154502 0.083684 0.118717 0.091391 0.091851 33O 1dx2y2 -0.144966 -0.098742 0.105557 0.062919 0.063432 -0.074574 33O 1dxy 0.149784 0.120804 -0.009497 -0.047968 -0.056079 -0.119080 33O 2dz2 0.115649 0.221996 -0.265817 -0.103626 -0.055805 -0.312417 33O 2dxz -0.344153 -0.421864 0.412917 0.284490 0.121127 0.173957 33O 2dyz 0.203686 0.193650 -0.137461 -0.136817 -0.131296 -0.113163 33O 2dx2y2 0.137113 0.115134 -0.075027 -0.105117 -0.052293 0.072931 33O 2dxy -0.226362 -0.159329 0.061549 0.067512 0.098570 0.143347 33O 1f0 -0.003155 -0.019824 -0.030556 0.029367 -0.005828 -0.024703 33O 1f+1 -0.105702 -0.114222 0.168693 0.070950 0.027980 0.126302 33O 1f-1 0.058856 0.020603 -0.047396 -0.009803 -0.017339 -0.014550 33O 1f+2 0.065567 0.096116 -0.057920 -0.091855 -0.011839 -0.026989 33O 1f-2 -0.126248 -0.072636 0.074933 0.039501 0.056273 0.046964 33O 1f+3 0.008507 0.021059 0.024214 -0.032633 0.004085 0.024683 33O 1f-3 -0.074403 -0.038075 0.017434 0.025161 0.029585 0.043156 34O 1s -0.002394 -0.003252 -0.001805 -0.002737 -0.000287 0.001365 34O 2s -0.007775 -0.010386 -0.005642 -0.009323 -0.001240 0.005447 34O 3s 0.085628 0.122733 0.065440 0.112060 0.015951 -0.087237 34O 4s 0.028271 -0.074791 0.050651 -0.062211 -0.139945 0.316849 34O 5s -0.881371 -1.077613 -1.059689 -0.936955 0.646507 0.258028 34O 1pz 0.010083 0.010132 0.028010 0.007681 -0.006385 -0.048357 34O 1px 0.082229 0.082342 0.066041 0.080670 -0.006295 -0.012539 34O 1py -0.050141 -0.035004 -0.034014 -0.019294 0.021792 0.076527 34O 2pz -0.062437 -0.056293 -0.143872 -0.043569 0.045276 0.184139 34O 2px -0.257308 -0.319304 -0.242136 -0.298364 0.041638 0.153052 34O 2py 0.216761 0.159911 0.175383 0.082569 -0.126757 -0.295706 34O 3pz -0.028768 -0.027948 -0.067982 0.015372 -0.069106 0.066018 34O 3px -0.425412 -0.401056 -0.610300 -0.426308 0.320105 -0.017616 34O 3py 0.247745 0.157100 0.146966 0.054831 -0.070430 -0.094268 34O 1dz2 -0.176104 -0.208044 -0.202962 -0.147004 0.070460 -0.004880 34O 1dxz -0.003221 0.079991 0.105081 0.073054 0.024408 -0.286494 34O 1dyz -0.010391 -0.033138 -0.048110 -0.074567 0.026252 0.021903 34O 1dx2y2 0.244091 0.245911 0.240899 0.190518 -0.058894 0.086686 34O 1dxy -0.270508 -0.279841 -0.145720 -0.149023 0.130938 0.338069 34O 2dz2 0.221011 0.256194 0.247048 0.200210 -0.086767 -0.028893 34O 2dxz -0.034282 -0.117699 -0.200279 -0.088590 0.005767 0.358070 34O 2dyz 0.009722 0.039164 0.062426 0.078821 -0.027740 -0.024419 34O 2dx2y2 -0.270411 -0.294921 -0.276462 -0.268973 0.048049 -0.066667 34O 2dxy 0.390671 0.367219 0.257087 0.187352 -0.215625 -0.439794 34O 1f0 0.018048 0.015087 0.063655 0.006684 -0.004692 -0.082827 34O 1f+1 0.083243 0.090425 0.088855 0.090147 -0.009298 -0.029391 34O 1f-1 -0.053804 -0.039776 -0.042203 -0.024816 0.025269 0.043830 34O 1f+2 -0.018831 -0.035377 -0.086614 -0.018805 0.016109 0.101391 34O 1f-2 0.018104 0.011699 0.043757 0.006307 -0.008681 0.011372 34O 1f+3 0.026953 0.061992 0.026692 0.094171 0.027067 0.032899 34O 1f-3 -0.174051 -0.126868 -0.123727 -0.063328 0.083357 0.149607 35O 1s -0.000923 -0.003195 0.001830 -0.000667 0.002155 -0.002497 35O 2s -0.003022 -0.010274 0.005844 -0.001948 0.007037 -0.008710 35O 3s 0.043483 0.122838 -0.072112 0.030924 -0.083865 0.119595 35O 4s 0.039130 -0.058200 -0.036912 -0.235931 0.040335 -0.275884 35O 5s -1.098436 -1.216732 1.207159 0.610787 0.788122 -0.724543 35O 1pz 0.019706 0.018417 -0.050162 0.001171 -0.029179 0.061875 35O 1px 0.027020 0.075865 -0.056742 -0.017416 -0.053742 0.034817 35O 1py 0.038321 0.041223 -0.040180 -0.012962 -0.047489 0.047845 35O 2pz -0.125688 -0.101507 0.250879 0.006904 0.134749 -0.258941 35O 2px -0.132787 -0.299488 0.217606 0.040332 0.195151 -0.213197 35O 2py -0.193844 -0.181679 0.182725 0.052677 0.198749 -0.204342 35O 3pz -0.007592 -0.059091 0.168815 -0.100605 0.056497 -0.013101 35O 3px -0.568936 -0.376959 0.608098 0.185167 0.331450 -0.168825 35O 3py -0.294455 -0.207771 0.259513 0.021595 0.235542 -0.150507 35O 1dz2 -0.074608 -0.142319 0.136434 0.035633 0.109616 0.026162 35O 1dxz 0.043918 0.165188 -0.194270 0.002476 -0.086464 0.295545 35O 1dyz 0.069696 0.126196 -0.124494 -0.082339 -0.072556 0.117280 35O 1dx2y2 0.043651 0.144601 -0.190475 -0.037838 -0.063992 -0.022592 35O 1dxy 0.237361 0.303232 -0.213644 -0.111006 -0.253632 0.156133 35O 2dz2 0.099170 0.179863 -0.154836 -0.046613 -0.141767 0.005315 35O 2dxz -0.119770 -0.221853 0.337198 -0.006386 0.147434 -0.393501 35O 2dyz -0.114907 -0.158461 0.192688 0.081265 0.107961 -0.163710 35O 2dx2y2 -0.020251 -0.173154 0.198475 0.044766 0.060540 0.001818 35O 2dxy -0.329051 -0.383677 0.294009 0.133408 0.341549 -0.231147 35O 1f0 0.047903 0.046500 -0.118166 0.016089 -0.049700 0.104244 35O 1f+1 0.004339 0.057850 -0.013735 -0.027760 -0.024212 0.010261 35O 1f-1 0.038052 0.047921 -0.021351 -0.022213 -0.031760 0.017744 35O 1f+2 -0.028278 -0.035216 0.083654 -0.007601 0.030861 -0.086274 35O 1f-2 -0.060099 -0.052395 0.134085 -0.012251 0.066082 -0.090126 35O 1f+3 -0.068169 0.007756 0.006666 -0.007611 0.048861 -0.037930 35O 1f-3 0.083243 0.116427 -0.084698 -0.035413 -0.101665 0.063079 714 715 716 717 718 719 7.17511 7.18032 7.19638 7.19792 7.20930 7.21968 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000244 0.005958 -0.000216 -0.000260 -0.000196 0.000206 0Cu 2s 0.000508 0.010941 -0.000673 -0.000820 -0.000286 0.000435 0Cu 3s 0.004214 0.100616 -0.004100 -0.004957 -0.003183 0.003577 0Cu 4s -0.008698 -0.194949 0.010387 0.012276 0.005934 -0.007251 0Cu 5s 0.018478 0.205778 -0.033967 -0.037576 -0.002164 -0.003196 0Cu 6s -0.027666 -0.214544 0.054766 0.088006 0.036104 0.004483 0Cu 1pz -0.005030 0.000599 0.001755 -0.002017 0.001618 -0.000932 0Cu 1px -0.002259 -0.000957 0.000333 -0.001218 0.000952 -0.000451 0Cu 1py 0.000561 0.000014 -0.002014 -0.003533 -0.000594 0.000781 0Cu 2pz 0.016811 -0.003209 -0.009359 0.008939 -0.006505 0.003929 0Cu 2px 0.008335 0.006246 -0.002018 0.005425 -0.003936 0.001912 0Cu 2py -0.002682 -0.000060 0.008729 0.014557 0.002782 -0.002987 0Cu 3pz 0.011081 0.012130 0.040552 -0.023163 0.011196 -0.007701 0Cu 3px -0.004604 -0.031720 0.010676 -0.014792 0.007843 -0.003589 0Cu 3py 0.008984 0.001420 -0.021066 -0.027677 -0.008922 0.001783 0Cu 1dz2 -0.000048 -0.001960 0.007435 -0.001591 -0.008642 -0.009177 0Cu 1dxz -0.004563 -0.004936 -0.003319 0.001093 0.000831 0.002777 0Cu 1dyz -0.007809 0.000545 0.016413 -0.006671 -0.024634 -0.021988 0Cu 1dx2y2 -0.001471 0.005450 0.001420 -0.000241 -0.001527 -0.001388 0Cu 1dxy -0.002316 0.000951 0.005696 -0.004727 -0.008626 -0.009205 0Cu 2dz2 -0.000213 0.004804 -0.034573 0.010302 0.035699 0.008431 0Cu 2dxz 0.018412 0.012875 0.015236 -0.006162 -0.002767 -0.005380 0Cu 2dyz 0.031921 -0.001402 -0.073801 0.031101 0.100325 0.017574 0Cu 2dx2y2 0.007351 -0.013759 -0.005764 0.002649 0.008593 -0.001421 0Cu 2dxy 0.011146 -0.001742 -0.029584 0.015605 0.035481 0.008499 0Cu 3dz2 0.001557 0.003422 0.137124 -0.041868 -0.166361 0.041438 0Cu 3dxz -0.070964 -0.007484 -0.040235 -0.008022 0.038743 0.003740 0Cu 3dyz -0.130152 0.007185 0.340588 -0.132057 -0.390646 0.112317 0Cu 3dx2y2 -0.038800 0.003078 0.051113 -0.003610 -0.031310 0.018394 0Cu 3dxy -0.041926 -0.006499 0.116060 -0.092709 -0.152958 0.041976 0Cu 4pz -0.118719 -0.057270 -0.192814 0.093049 -0.069483 0.011464 0Cu 4px -0.007578 0.179887 -0.056904 0.051818 -0.044904 0.007567 0Cu 4py -0.050552 -0.015701 0.089150 0.110059 0.047613 0.030227 0Cu 4dz2 0.102874 -0.108531 -0.428612 0.210599 0.141631 0.357526 0Cu 4dxz -0.093667 -0.137915 0.191768 -0.323520 0.197692 -0.063163 0Cu 4dyz 0.055674 -0.033145 -0.670738 0.418478 0.990313 0.976215 0Cu 4dx2y2 -0.050360 0.200118 0.108757 0.158027 0.285167 0.134699 0Cu 4dxy 0.070780 0.003069 -0.497053 -0.246225 0.321784 0.394093 0Cu 1f0 0.004792 0.002867 0.012320 -0.006677 -0.003822 -0.002896 0Cu 1f+1 -0.023792 -0.004061 -0.010164 -0.000009 0.009044 0.007579 0Cu 1f-1 -0.046504 -0.002835 -0.007429 -0.003568 -0.006579 -0.007708 0Cu 1f+2 0.055042 -0.008178 0.026135 -0.001917 -0.005263 -0.003016 0Cu 1f-2 0.011929 -0.006898 -0.012407 0.002069 0.018170 0.025776 0Cu 1f+3 -0.029809 -0.004924 -0.007511 0.004879 -0.001484 -0.005896 0Cu 1f-3 -0.002876 -0.005331 0.007394 -0.010423 -0.010069 -0.010136 1Cu 1s -0.000213 0.005888 0.000217 0.000265 0.000157 0.000167 1Cu 2s -0.000429 0.010658 0.000689 0.000853 0.000192 0.000351 1Cu 3s -0.003659 0.099187 0.004141 0.005079 0.002494 0.002888 1Cu 4s 0.007444 -0.190604 -0.010581 -0.012681 -0.004507 -0.005854 1Cu 5s -0.013988 0.196195 0.032656 0.036729 0.006677 -0.008740 1Cu 6s 0.025642 -0.199834 -0.053405 -0.084939 -0.040518 0.007547 1Cu 1pz -0.005455 -0.000416 0.001868 -0.002248 0.002173 0.000942 1Cu 1px -0.002467 0.000651 0.000373 -0.001172 0.001215 0.000522 1Cu 1py 0.000705 -0.000405 -0.002368 -0.004212 -0.000799 -0.000702 1Cu 2pz 0.018334 0.002400 -0.009884 0.009862 -0.008628 -0.003953 1Cu 2px 0.009107 -0.004700 -0.002148 0.005245 -0.004965 -0.002245 1Cu 2py -0.003260 0.001378 0.010128 0.017212 0.003597 0.002691 1Cu 3pz 0.010498 -0.010184 0.041727 -0.024259 0.012339 0.007701 1Cu 3px -0.005198 0.026171 0.010338 -0.014663 0.008816 0.004674 1Cu 3py 0.009713 -0.000574 -0.022446 -0.030166 -0.009752 -0.001716 1Cu 1dz2 0.000879 -0.002068 -0.007242 0.001498 0.008933 -0.008857 1Cu 1dxz 0.003228 -0.005120 0.002848 -0.000893 -0.000603 0.002762 1Cu 1dyz 0.007590 0.000445 -0.016984 0.006928 0.026206 -0.021070 1Cu 1dx2y2 0.000986 0.005764 -0.001869 0.000548 0.002074 -0.001302 1Cu 1dxy 0.002225 0.001423 -0.006007 0.004515 0.008969 -0.008906 1Cu 2dz2 -0.002344 0.005389 0.034372 -0.010251 -0.036475 0.005205 1Cu 2dxz -0.014683 0.013736 -0.013884 0.005414 0.002239 -0.005126 1Cu 2dyz -0.031712 -0.000861 0.076376 -0.032336 -0.104283 0.009286 1Cu 2dx2y2 -0.006012 -0.014965 0.007392 -0.003500 -0.010176 -0.002574 1Cu 2dxy -0.011081 -0.003883 0.030714 -0.015411 -0.036333 0.005457 1Cu 3dz2 0.003267 0.001261 -0.139714 0.043222 0.169351 0.063777 1Cu 3dxz 0.066322 -0.011260 0.038959 0.009965 -0.039322 0.000320 1Cu 3dyz 0.132359 0.005132 -0.351252 0.137068 0.399755 0.166401 1Cu 3dx2y2 0.036851 0.006799 -0.055671 0.004948 0.035283 0.026307 1Cu 3dxy 0.042967 0.001743 -0.120285 0.094234 0.155975 0.062695 1Cu 4pz -0.139849 0.051522 -0.196450 0.091408 -0.046780 -0.012950 1Cu 4px -0.013869 -0.160590 -0.053332 0.053840 -0.035199 -0.013266 1Cu 4py -0.048944 0.003878 0.079949 0.092367 0.041459 -0.027992 1Cu 4dz2 -0.118256 -0.104378 0.428337 -0.211446 -0.162141 0.357891 1Cu 4dxz 0.114990 -0.145164 -0.180796 0.321903 -0.198485 -0.074450 1Cu 4dyz -0.057818 -0.032020 0.690731 -0.421717 -1.061593 0.953386 1Cu 4dx2y2 0.054390 0.205344 -0.101464 -0.158557 -0.303269 0.130228 1Cu 4dxy -0.070818 0.013772 0.504399 0.248939 -0.348256 0.383151 1Cu 1f0 0.005051 -0.005037 0.010712 -0.008687 -0.005848 0.003056 1Cu 1f+1 -0.024421 0.003664 -0.010156 -0.000872 0.010796 -0.007036 1Cu 1f-1 -0.046977 -0.000269 -0.008352 -0.007702 -0.004753 0.007392 1Cu 1f+2 0.056299 0.006607 0.024476 -0.001553 -0.010275 0.002855 1Cu 1f-2 0.012812 0.002937 -0.014467 -0.001146 0.017424 -0.023497 1Cu 1f+3 -0.030932 0.006993 -0.005759 0.006043 0.001153 0.005064 1Cu 1f-3 -0.002438 0.003118 0.006691 -0.012054 -0.011475 0.009532 2C 1s -0.003294 -0.002788 -0.001639 0.003048 -0.000954 -0.000931 2C 2s -0.004547 -0.002656 -0.001921 0.002611 -0.000753 -0.001601 2C 3s 0.108578 -0.087600 0.023162 0.116530 -0.048898 0.079844 2C 4s 0.023953 0.660845 0.119248 -0.770581 0.274474 -0.089326 2C 5s 0.785055 0.244753 0.267406 0.727664 -0.282254 0.618798 2C 1pz 0.022487 0.000897 0.007035 -0.001460 0.002823 0.008470 2C 1px 0.002355 -0.000216 0.011239 -0.006746 -0.003499 0.001210 2C 1py 0.014934 0.001472 0.002790 -0.005757 -0.002961 0.001930 2C 2pz 0.097574 0.403039 0.167201 -0.459028 0.141923 0.001963 2C 2px 0.071314 0.083567 -0.072260 -0.027247 0.101483 0.019248 2C 2py -0.007548 0.249023 0.059946 -0.283152 0.146415 -0.027169 2C 3pz 0.175710 0.053406 0.050118 0.194096 -0.136036 0.179960 2C 3px 0.011665 -0.015091 -0.107521 0.092092 0.074563 0.048815 2C 3py 0.221830 0.110563 0.074093 0.094704 -0.012433 0.078773 2C 1dz2 -0.005305 0.022835 0.013952 -0.029290 0.004209 -0.010977 2C 1dxz 0.002069 0.011736 -0.005611 -0.018293 0.028315 -0.009909 2C 1dyz 0.003889 0.028479 0.008384 -0.033702 0.011661 -0.003801 2C 1dx2y2 0.000064 -0.014140 -0.001695 0.020203 -0.007924 0.006729 2C 1dxy 0.006585 0.002907 -0.007436 -0.001804 0.017769 0.001512 2C 2dz2 0.010437 0.074522 0.054402 -0.107054 -0.025641 0.011361 2C 2dxz 0.040327 0.024402 -0.073814 0.012838 0.079390 0.029030 2C 2dyz 0.044396 0.146508 0.063508 -0.148570 0.062385 -0.006497 2C 2dx2y2 -0.048273 -0.047125 -0.048789 0.037145 -0.016993 -0.028510 2C 2dxy 0.009204 0.021539 -0.044314 -0.004382 0.075063 -0.008514 2C 1f0 0.009941 0.016805 0.027293 -0.024628 -0.035009 0.003593 2C 1f+1 0.060743 0.027550 -0.005139 -0.013387 0.037748 0.020437 2C 1f-1 -0.009292 0.022478 0.007016 -0.028183 0.000397 -0.005105 2C 1f+2 -0.031620 -0.029043 -0.033899 0.023407 0.008850 -0.015226 2C 1f-2 -0.002802 0.010974 -0.034043 -0.008292 0.042950 -0.009724 2C 1f+3 0.006477 -0.006683 -0.013129 0.014331 0.016628 0.006326 2C 1f-3 0.033253 0.026616 0.018272 -0.021018 0.003530 0.010320 3C 1s -0.001590 -0.002518 -0.003757 -0.000694 -0.001562 0.000624 3C 2s -0.002412 -0.002305 -0.003639 -0.000387 -0.001422 0.001255 3C 3s 0.091275 -0.092472 -0.069348 -0.050265 -0.062071 -0.083961 3C 4s -0.123124 0.653008 0.684642 0.249361 0.400470 0.133339 3C 5s 0.615993 0.230175 -0.381236 -0.215954 -0.407529 -0.608369 3C 1pz 0.010621 0.000332 0.011851 -0.007006 -0.000797 -0.004740 3C 1px 0.005607 -0.001216 -0.005063 0.002557 0.010499 0.009284 3C 1py -0.013085 0.000931 -0.011435 0.000546 0.000109 0.009573 3C 2pz -0.067519 0.219240 0.188034 0.144645 0.171737 0.066871 3C 2px -0.052219 0.142819 0.246326 0.018443 -0.031877 -0.065876 3C 2py 0.012437 -0.392525 -0.402322 -0.169289 -0.230057 -0.034062 3C 3pz 0.143749 0.092974 -0.031957 -0.001114 -0.018660 -0.060881 3C 3px 0.072631 0.052658 0.080479 -0.063135 -0.147816 -0.051900 3C 3py -0.147676 -0.044075 0.152591 0.093257 0.081846 0.185361 3C 1dz2 0.008597 -0.002537 -0.003816 -0.003301 0.005059 -0.007041 3C 1dxz -0.007343 0.011090 0.021331 0.004099 0.001653 0.014219 3C 1dyz -0.003561 -0.023768 -0.023055 -0.010095 -0.019015 0.002532 3C 1dx2y2 0.005676 -0.024723 -0.022549 -0.018388 -0.025127 -0.007791 3C 1dxy 0.012898 -0.015688 -0.027782 -0.007471 -0.001126 -0.019686 3C 2dz2 0.028337 -0.016273 -0.046091 0.012311 0.008966 -0.028881 3C 2dxz -0.005186 0.052911 0.085234 0.014853 -0.016089 -0.000345 3C 2dyz -0.004543 -0.123415 -0.095191 -0.084520 -0.100073 -0.031571 3C 2dx2y2 -0.018535 -0.064750 -0.018611 -0.024050 -0.089728 0.027811 3C 2dxy 0.013124 -0.078314 -0.158122 0.005967 0.052369 0.033486 3C 1f0 0.019595 -0.001149 0.002223 -0.001781 -0.000671 -0.006926 3C 1f+1 0.017212 0.020749 0.025666 0.005966 0.011281 -0.004237 3C 1f-1 -0.011190 0.000208 0.012917 -0.011350 -0.008180 0.009828 3C 1f+2 -0.002100 -0.020297 0.003939 -0.016327 -0.042787 -0.004346 3C 1f-2 -0.011102 -0.023276 -0.040506 -0.002113 0.009006 0.007706 3C 1f+3 0.001441 0.028139 0.061322 -0.005899 -0.018070 0.005387 3C 1f-3 -0.040286 -0.024573 -0.004550 -0.008962 -0.042308 0.026094 4C 1s -0.008572 -0.028764 -0.008929 0.033702 -0.013776 0.012423 4C 2s -0.011864 -0.075209 -0.020099 0.089060 -0.037303 0.038900 4C 3s 0.029396 0.496643 0.072775 -0.427505 0.183356 -0.145698 4C 4s 0.221057 1.327477 0.636802 -2.693921 1.151311 -1.578404 4C 5s -0.417495 0.581212 0.044846 -1.160469 0.532282 -1.548712 4C 1pz 0.041539 0.126928 -0.013985 -0.125194 0.111391 -0.065448 4C 1px -0.033520 0.033376 0.139682 -0.072635 -0.165346 -0.016358 4C 1py 0.009944 0.091551 0.055486 -0.103670 0.011308 -0.047940 4C 2pz -0.194619 0.929521 -0.034150 -1.381531 1.078524 -0.757884 4C 2px -0.241025 0.235706 1.016773 -0.651193 -1.092213 -0.218360 4C 2py -0.237273 0.637405 0.262667 -1.088148 0.139344 -0.533526 4C 3pz 0.536391 0.376460 0.067295 0.387272 0.116343 0.101620 4C 3px 0.014246 0.081561 0.591356 -0.132442 -0.632001 0.006441 4C 3py 0.299220 0.224729 0.137115 0.127569 -0.251309 0.068024 4C 1dz2 -0.057980 -0.079354 -0.091375 0.088448 0.063440 0.001540 4C 1dxz -0.101499 -0.119692 0.055712 0.113352 -0.195777 0.031199 4C 1dyz -0.063922 0.005755 -0.016618 -0.045178 0.025521 -0.048823 4C 1dx2y2 0.101047 0.187204 0.084492 -0.218761 0.079221 -0.054653 4C 1dxy 0.003844 0.095465 0.109732 -0.139645 -0.063149 -0.043044 4C 2dz2 -0.368356 -0.209654 -0.185865 0.161619 0.060395 -0.204454 4C 2dxz -0.330832 -0.192771 -0.105337 0.236589 -0.195242 -0.111949 4C 2dyz -0.338756 -0.115656 -0.131696 0.053636 0.021594 -0.264229 4C 2dx2y2 0.479887 0.257662 0.227547 -0.265445 0.077924 0.156131 4C 2dxy 0.107693 0.090379 0.109816 -0.107245 -0.088148 -0.009619 4C 1f0 0.020784 0.023650 -0.020554 -0.022858 0.084133 -0.006510 4C 1f+1 -0.004888 0.035670 0.038764 -0.003328 -0.067536 0.017731 4C 1f-1 -0.058501 0.063369 -0.022628 -0.086998 0.081228 -0.065631 4C 1f+2 0.002225 -0.045917 0.016645 0.052759 -0.037794 0.018142 4C 1f-2 -0.035346 0.020645 0.066639 -0.028181 -0.084620 -0.017529 4C 1f+3 -0.042898 0.009970 0.007868 -0.005809 -0.056192 -0.003949 4C 1f-3 0.038527 0.015828 0.003091 0.009891 0.009300 0.021924 5C 1s 0.001164 -0.026824 -0.032444 -0.011464 -0.017361 -0.014532 5C 2s 0.010310 -0.070422 -0.082214 -0.032011 -0.046033 -0.044425 5C 3s -0.070386 0.486398 0.387514 0.168781 0.237464 0.182639 5C 4s -0.364995 1.128522 2.425094 0.937500 1.323452 1.682390 5C 5s -0.389758 0.485175 0.960083 0.430737 0.537269 1.593878 5C 1pz -0.027144 0.070105 0.119584 0.019499 -0.010004 0.055395 5C 1px 0.059988 0.060729 -0.069255 0.078529 0.188807 0.007530 5C 1py 0.020793 -0.117598 -0.154663 -0.031916 -0.042558 -0.080718 5C 2pz -0.340677 0.514882 1.054783 0.150610 0.105948 0.523860 5C 2px 0.141802 0.383040 -0.439304 0.623473 1.435679 0.236958 5C 2py 0.570624 -0.875169 -1.396814 -0.563884 -0.497300 -0.849674 5C 3pz 0.174721 0.167202 0.122751 -0.228801 -0.277300 -0.051809 5C 3px 0.284195 0.146797 -0.514825 0.169087 0.577335 -0.044817 5C 3py -0.415793 -0.330331 -0.043037 0.097875 0.350796 0.073373 5C 1dz2 -0.005527 -0.101218 -0.093286 -0.066324 -0.112871 -0.041928 5C 1dxz 0.004608 -0.105088 -0.189285 -0.021807 -0.004742 -0.055975 5C 1dyz 0.063424 -0.049385 -0.123907 -0.019365 0.005360 -0.080523 5C 1dx2y2 0.068682 0.167816 0.152835 0.077552 0.176366 0.031577 5C 1dxy -0.013769 0.050000 0.159664 -0.028216 -0.089398 0.034492 5C 2dz2 -0.068586 -0.073839 -0.124077 -0.037474 -0.074423 0.036200 5C 2dxz -0.168987 -0.155064 -0.291750 -0.010047 -0.034073 0.054799 5C 2dyz 0.133950 0.049793 0.009698 -0.022163 0.016385 -0.262311 5C 2dx2y2 0.348524 0.290155 0.426169 0.044110 0.198912 -0.277625 5C 2dxy 0.157106 0.122794 0.242779 -0.005968 -0.007308 -0.055896 5C 1f0 0.027193 -0.034842 -0.043152 -0.025904 -0.032904 -0.027881 5C 1f+1 -0.004319 0.010801 -0.001142 -0.005076 -0.008980 -0.026487 5C 1f-1 0.011712 -0.002277 -0.032591 0.021185 0.022108 -0.034656 5C 1f+2 0.097607 -0.030859 -0.053072 -0.028809 0.019946 -0.112747 5C 1f-2 -0.000153 -0.049578 -0.002907 -0.029532 -0.075197 0.000303 5C 1f+3 0.018809 0.057813 0.019142 0.027350 0.062536 -0.042531 5C 1f-3 0.008284 -0.026137 -0.061033 0.004471 0.043941 -0.060337 6C 1s -0.001122 -0.027604 0.031933 0.011634 0.018597 -0.014003 6C 2s -0.010222 -0.071561 0.081046 0.032362 0.049225 -0.043128 6C 3s 0.072086 0.488235 -0.388817 -0.166695 -0.240692 0.176123 6C 4s 0.350517 1.157488 -2.355258 -0.965704 -1.485659 1.646029 6C 5s 0.377949 0.453811 -0.923900 -0.441233 -0.653591 1.584051 6C 1pz -0.022126 -0.074370 0.119636 0.017119 -0.009631 -0.055321 6C 1px 0.045120 -0.053167 -0.073723 0.087308 0.200516 -0.003040 6C 1py 0.017652 0.121652 -0.153742 -0.030556 -0.045564 0.078974 6C 2pz -0.322679 -0.516224 1.046637 0.149969 0.133275 -0.528116 6C 2px 0.089112 -0.335886 -0.466332 0.648217 1.493966 -0.190418 6C 2py 0.559555 0.869445 -1.382261 -0.566551 -0.545624 0.845911 6C 3pz 0.181678 -0.193571 0.113002 -0.226206 -0.256613 0.049919 6C 3px 0.267378 -0.151143 -0.534959 0.175399 0.600563 0.058899 6C 3py -0.420302 0.379524 -0.026455 0.093071 0.316411 -0.069936 6C 1dz2 0.000216 -0.104419 0.092774 0.072038 0.123087 -0.041302 6C 1dxz 0.004064 -0.111901 0.183631 0.015244 0.002293 -0.050791 6C 1dyz -0.056225 -0.047740 0.120750 0.014330 -0.008373 -0.077921 6C 1dx2y2 -0.059824 0.176614 -0.151349 -0.086514 -0.193332 0.029821 6C 1dxy -0.001054 0.058039 -0.154425 0.038499 0.101732 0.029002 6C 2dz2 0.054567 -0.088228 0.130334 0.054831 0.099555 0.022413 6C 2dxz 0.190230 -0.183351 0.271826 -0.010395 0.011707 0.083267 6C 2dyz -0.115839 0.067176 -0.026336 0.007792 -0.024427 -0.244825 6C 2dx2y2 -0.325983 0.339552 -0.434318 -0.070932 -0.236569 -0.261184 6C 2dxy -0.189197 0.148296 -0.215350 0.036180 0.056099 -0.099317 6C 1f0 0.036636 0.032339 -0.048235 -0.035890 -0.046082 0.036978 6C 1f+1 -0.009412 -0.014338 0.002104 -0.000580 -0.006365 0.022253 6C 1f-1 0.000486 -0.001460 -0.024539 0.032146 0.034378 0.025173 6C 1f+2 0.073313 0.022331 -0.035328 -0.003814 0.048381 0.090217 6C 1f-2 0.009545 0.049543 -0.009810 -0.038390 -0.086463 0.005601 6C 1f+3 -0.003565 -0.062871 0.037489 0.049591 0.091523 0.021418 6C 1f-3 -0.015740 0.020625 -0.042691 0.029361 0.075540 0.037867 7C 1s 0.008292 -0.027884 0.009471 -0.033882 0.012674 0.013036 7C 2s 0.011159 -0.073357 0.021396 -0.089465 0.034345 0.040599 7C 3s -0.026663 0.488229 -0.074987 0.428791 -0.178735 -0.154336 7C 4s -0.197490 1.282886 -0.694150 2.708815 -1.007568 -1.631635 7C 5s 0.432505 0.573662 -0.091252 1.170508 -0.404572 -1.574297 7C 1pz 0.046614 -0.126814 -0.009387 -0.125134 0.104432 0.069653 7C 1px -0.053640 -0.022593 0.131819 -0.075421 -0.159029 0.012180 7C 1py 0.004917 -0.087055 0.055386 -0.104586 0.009105 0.049032 7C 2pz -0.178003 -0.936926 -0.003528 -1.382494 1.016843 0.806500 7C 2px -0.316895 -0.192002 0.985049 -0.658887 -1.079962 0.171261 7C 2py -0.258073 -0.619229 0.272402 -1.092143 0.101447 0.540343 7C 3pz 0.540442 -0.357380 0.082500 0.385408 0.094505 -0.108211 7C 3px -0.013417 -0.060485 0.580583 -0.131994 -0.631503 -0.024053 7C 3py 0.291170 -0.209480 0.143418 0.125329 -0.265829 -0.080143 7C 1dz2 0.046440 -0.072762 0.088847 -0.095786 -0.059616 0.003927 7C 1dxz 0.117227 -0.116741 -0.045640 -0.103121 0.180437 0.030693 7C 1dyz 0.063754 0.007551 0.016839 0.044463 -0.022690 -0.049925 7C 1dx2y2 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0.043211 -0.014037 0.002300 32O 1f+1 -0.008379 -0.012543 -0.004861 -0.027520 -0.022791 0.001618 32O 1f-1 -0.043618 0.035627 0.056385 0.042225 -0.132604 0.025777 32O 1f+2 0.008017 -0.014924 -0.029522 -0.025490 0.038578 -0.006850 32O 1f-2 0.069502 0.019324 -0.023237 0.052156 0.168683 -0.034143 32O 1f+3 -0.007865 -0.002143 0.000741 -0.018607 -0.022792 0.004883 32O 1f-3 -0.036730 -0.005753 0.014565 -0.016056 -0.083923 0.016009 33O 1s 0.001890 -0.007356 -0.000434 -0.007844 0.006360 0.004620 33O 2s 0.007204 -0.023056 -0.001366 -0.024819 0.020857 0.013517 33O 3s -0.106140 0.269822 0.014404 0.300374 -0.261516 -0.152989 33O 4s 0.295880 -0.388346 0.093917 -0.467995 0.302130 0.157476 33O 5s 0.563211 -1.166499 -0.330933 -1.490608 1.971069 0.492872 33O 1pz -0.068437 0.098006 -0.017223 0.102390 -0.080566 -0.026547 33O 1px -0.013376 -0.114751 -0.021333 -0.143488 0.123714 0.089428 33O 1py -0.049824 0.013811 -0.011788 0.008087 0.004493 0.017231 33O 2pz 0.316664 -0.366622 0.051015 -0.398938 0.372435 0.076550 33O 2px -0.047003 0.416492 0.077774 0.544975 -0.529477 -0.305839 33O 2py 0.199634 -0.057451 0.044866 -0.041193 -0.001066 -0.066625 33O 3pz 0.122816 -0.311028 -0.234032 -0.471547 0.600018 0.484101 33O 3px -0.016086 0.481103 0.318833 0.687363 -1.048446 -0.638283 33O 3py 0.020163 0.011750 0.064468 0.006639 -0.019339 0.028579 33O 1dz2 -0.288470 0.054253 0.016074 -0.043540 -0.065445 0.175093 33O 1dxz 0.127884 -0.344641 -0.056088 -0.359370 0.353229 0.209762 33O 1dyz -0.215954 0.080805 0.022474 0.002007 -0.137271 0.110890 33O 1dx2y2 0.202584 0.202430 0.085647 0.277205 -0.246166 -0.284509 33O 1dxy 0.209045 -0.027728 0.079974 0.016298 -0.005025 -0.087592 33O 2dz2 0.347918 -0.082726 -0.006125 0.026969 0.060196 -0.212249 33O 2dxz -0.206948 0.486213 0.081955 0.532422 -0.549853 -0.294775 33O 2dyz 0.258126 -0.105966 -0.011110 -0.021048 0.157137 -0.124447 33O 2dx2y2 -0.197652 -0.282257 -0.125497 -0.392036 0.391515 0.379603 33O 2dxy -0.261895 0.046597 -0.106531 -0.001769 0.005983 0.110854 33O 1f0 0.017622 0.046120 0.039277 0.060582 -0.101265 -0.069588 33O 1f+1 -0.124740 0.107241 -0.024290 0.097942 -0.055620 0.012897 33O 1f-1 0.005214 -0.042622 0.034610 -0.060221 -0.006744 0.035414 33O 1f+2 0.030763 -0.138029 -0.045074 -0.149672 0.180825 0.095741 33O 1f-2 -0.076846 0.051239 -0.040453 0.039193 -0.006216 0.030189 33O 1f+3 -0.044875 -0.068263 -0.041855 -0.089696 0.112218 0.097803 33O 1f-3 -0.083716 0.010198 -0.035392 0.002642 0.001128 0.035650 34O 1s -0.000523 -0.007274 0.005500 0.004493 0.008151 -0.004399 34O 2s -0.000938 -0.022978 0.017544 0.014402 0.026515 -0.012540 34O 3s -0.000924 0.271340 -0.213576 -0.175269 -0.330924 0.137110 34O 4s 0.063516 -0.421447 0.435253 0.218814 0.430605 -0.118917 34O 5s 0.192686 -1.121957 0.768426 1.093473 2.184535 -0.409279 34O 1pz -0.031770 -0.004295 -0.001078 0.023514 0.021831 -0.022409 34O 1px 0.019479 0.145570 -0.123365 -0.099613 -0.177180 0.080676 34O 1py 0.046316 -0.034614 0.031816 0.003964 0.014372 0.014466 34O 2pz 0.101031 0.015363 -0.009971 -0.088264 -0.081562 0.074199 34O 2px -0.003107 -0.543771 0.463383 0.401454 0.766714 -0.253803 34O 2py -0.200302 0.129628 -0.114453 -0.024425 -0.080861 -0.053856 34O 3pz 0.080535 0.064764 -0.000829 -0.056664 -0.231468 0.057773 34O 3px -0.073210 -0.526255 0.283883 0.704947 1.350818 -0.738323 34O 3py -0.006271 0.049320 -0.056428 -0.010108 -0.110864 0.113351 34O 1dz2 0.039616 -0.200304 0.122663 0.156997 0.285354 -0.115391 34O 1dxz -0.164911 -0.015064 0.056341 0.056339 0.063524 -0.181801 34O 1dyz 0.001615 -0.028822 -0.066197 0.038872 0.102243 0.032184 34O 1dx2y2 0.155382 0.297413 -0.213867 -0.243264 -0.393476 0.298688 34O 1dxy 0.269925 -0.170991 0.056969 0.029501 0.195860 0.139421 34O 2dz2 -0.047801 0.284751 -0.183758 -0.224154 -0.431372 0.165214 34O 2dxz 0.196894 0.029071 -0.073777 -0.089990 -0.127322 0.216243 34O 2dyz -0.000969 0.029664 0.075988 -0.045140 -0.109775 -0.028653 34O 2dx2y2 -0.170019 -0.428186 0.311766 0.371940 0.631191 -0.390262 34O 2dxy -0.346510 0.229337 -0.100605 -0.040806 -0.250056 -0.145060 34O 1f0 -0.029001 -0.008058 -0.016300 0.029794 0.061091 -0.017616 34O 1f+1 0.001556 0.123483 -0.090628 -0.087763 -0.158010 0.073816 34O 1f-1 0.020400 -0.033024 0.024974 0.004067 0.015793 0.001071 34O 1f+2 0.055801 0.017116 -0.019975 -0.041082 -0.067831 0.070542 34O 1f-2 0.027459 0.019849 -0.029271 -0.004686 0.012757 0.043629 34O 1f+3 0.045423 0.114619 -0.054111 -0.118149 -0.211894 0.079126 34O 1f-3 0.098972 -0.101421 0.095000 0.012688 0.060799 0.008304 35O 1s -0.000105 -0.007556 0.004472 -0.009662 -0.000215 0.004974 35O 2s 0.000383 -0.023758 0.014990 -0.031000 -0.001364 0.014787 35O 3s -0.022989 0.279809 -0.196539 0.379646 0.031080 -0.171216 35O 4s 0.224363 -0.420874 0.285346 -0.519346 -0.040515 0.229494 35O 5s -0.109079 -1.176641 1.432786 -2.306998 -0.452498 0.491422 35O 1pz -0.080758 0.016335 -0.029957 0.003617 -0.003078 0.035008 35O 1px 0.036162 0.138526 -0.081617 0.200324 -0.008242 -0.092770 35O 1py -0.037803 0.062962 -0.041602 0.083166 -0.003014 -0.017688 35O 2pz 0.310930 -0.066495 0.139970 -0.040269 0.000592 -0.143544 35O 2px -0.059862 -0.517713 0.404091 -0.808058 -0.056193 0.331560 35O 2py 0.191916 -0.237713 0.218665 -0.350730 -0.028488 0.050957 35O 3pz 0.110663 0.035997 -0.039178 0.033962 -0.036382 0.048981 35O 3px -0.236983 -0.516841 0.746836 -1.276733 -0.345102 0.741825 35O 3py -0.075683 -0.183365 0.316528 -0.408973 -0.090154 0.315851 35O 1dz2 -0.050434 -0.178577 0.082358 -0.255710 0.032129 0.190925 35O 1dxz -0.314566 0.067329 -0.156809 0.012614 0.111634 0.186007 35O 1dyz -0.140877 0.069319 -0.173916 0.093917 0.116314 0.130620 35O 1dx2y2 0.259160 0.231075 -0.061626 0.375482 -0.023912 -0.288502 35O 1dxy -0.054309 0.268823 -0.264992 0.363309 0.058260 -0.096480 35O 2dz2 0.065093 0.259630 -0.164634 0.396290 -0.009728 -0.262715 35O 2dxz 0.428665 -0.093981 0.203131 -0.038087 -0.114970 -0.250135 35O 2dyz 0.191161 -0.088022 0.212338 -0.119283 -0.123044 -0.159373 35O 2dx2y2 -0.326825 -0.329863 0.142469 -0.560438 -0.019851 0.401688 35O 2dxy 0.101457 -0.381921 0.398264 -0.553086 -0.089411 0.150696 35O 1f0 -0.115061 0.033174 -0.033915 0.023989 -0.007928 0.055286 35O 1f+1 0.050240 0.090690 -0.078969 0.148769 0.038657 -0.086876 35O 1f-1 -0.004939 0.039281 -0.052267 0.055345 0.028814 0.007672 35O 1f+2 0.105830 -0.009205 0.037866 0.002164 -0.018180 -0.070171 35O 1f-2 0.111892 -0.054912 0.029947 -0.050041 0.038110 -0.030342 35O 1f+3 0.130502 0.046765 -0.011591 0.093742 0.034566 -0.091338 35O 1f-3 -0.000028 0.158080 -0.123482 0.228457 0.010095 -0.096309 720 721 722 723 724 725 7.22772 7.23138 7.28686 7.29817 7.30788 7.38512 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000073 0.000124 0.000413 -0.003170 0.015715 0.000114 0Cu 2s -0.000109 0.000689 0.001565 -0.012277 0.038992 0.000229 0Cu 3s -0.001194 0.002849 0.008273 -0.063914 0.281954 0.001952 0Cu 4s 0.001874 -0.009043 -0.023558 0.184581 -0.625528 -0.004006 0Cu 5s 0.001057 0.038145 0.089837 -0.702902 1.835205 0.027022 0Cu 6s -0.016532 -0.001324 0.028350 -0.283204 0.104259 -0.006538 0Cu 1pz -0.005628 0.005625 0.000088 0.000169 -0.000876 0.000940 0Cu 1px -0.002766 0.001403 0.000188 -0.000409 0.002275 0.000352 0Cu 1py 0.005899 0.006044 0.000043 0.000001 0.001151 -0.000142 0Cu 2pz 0.021491 -0.021377 -0.000576 -0.000978 0.003890 -0.004186 0Cu 2px 0.010547 -0.005687 -0.000938 0.002226 -0.010578 -0.001649 0Cu 2py -0.022695 -0.023016 -0.000057 -0.000146 -0.005319 0.000563 0Cu 3pz -0.010946 0.008916 0.004173 0.004465 -0.009017 0.010820 0Cu 3px -0.004604 0.008368 0.003615 -0.007913 0.030609 0.004936 0Cu 3py 0.013695 0.010651 -0.001580 0.002903 0.015370 -0.000628 0Cu 1dz2 -0.003220 0.004359 0.004664 -0.001598 0.002780 0.013915 0Cu 1dxz 0.006075 -0.007249 -0.001086 -0.002389 0.003277 -0.003750 0Cu 1dyz 0.008217 0.000864 0.010627 0.000134 0.001276 0.036386 0Cu 1dx2y2 0.006068 0.000158 0.000829 0.003192 -0.004139 0.003270 0Cu 1dxy -0.005331 -0.008426 0.004054 0.001524 -0.002276 0.013753 0Cu 2dz2 0.010442 -0.012425 0.016832 0.022211 -0.030525 -0.070367 0Cu 2dxz -0.016828 0.019618 -0.003416 0.024903 -0.039756 0.014576 0Cu 2dyz -0.019307 -0.001518 0.050679 0.012901 -0.009558 -0.181893 0Cu 2dx2y2 -0.016790 0.000522 0.011505 -0.035382 0.056755 -0.019254 0Cu 2dxy 0.016141 0.024378 0.021570 -0.011748 0.024720 -0.069738 0Cu 3dz2 -0.014002 0.018099 -0.201860 -0.144376 0.189379 0.342657 0Cu 3dxz 0.019653 -0.017393 0.045996 -0.151607 0.247689 -0.056910 0Cu 3dyz 0.022941 -0.003251 -0.552243 -0.100788 0.054534 0.873431 0Cu 3dx2y2 0.020660 -0.012064 -0.099585 0.219465 -0.363022 0.104396 0Cu 3dxy -0.020064 -0.036564 -0.229294 0.068704 -0.152606 0.340342 0Cu 4pz -0.247287 0.282288 -0.030583 -0.026753 -0.003820 -0.034402 0Cu 4px -0.136294 0.011946 -0.019307 0.029941 -0.056935 -0.021905 0Cu 4py 0.253392 0.289474 0.016527 -0.034101 -0.054044 -0.002256 0Cu 4dz2 0.025088 -0.048193 -0.226086 -0.202357 0.231518 -0.307076 0Cu 4dxz -0.104195 0.156076 0.101568 -0.241287 0.316387 0.034398 0Cu 4dyz -0.253829 -0.010674 -0.620680 -0.090006 0.035749 -0.936784 0Cu 4dx2y2 -0.115409 -0.016820 -0.105512 0.371794 -0.528246 -0.142488 0Cu 4dxy 0.052619 0.175746 -0.262329 0.124879 -0.233282 -0.355486 0Cu 1f0 0.037190 0.017917 0.000344 -0.003882 -0.001895 0.009193 0Cu 1f+1 -0.012777 0.019483 0.001189 0.001530 0.000706 -0.010071 0Cu 1f-1 0.000961 0.075124 -0.003820 -0.003679 -0.001721 0.012407 0Cu 1f+2 0.057330 -0.035819 0.001627 0.002333 0.004895 0.008800 0Cu 1f-2 0.039991 0.033375 0.006842 -0.000055 -0.000039 -0.026925 0Cu 1f+3 -0.045603 0.001224 -0.002939 0.003416 0.002547 0.002383 0Cu 1f-3 0.019737 0.017321 -0.002247 0.001196 0.002346 0.015552 1Cu 1s -0.000041 0.000193 -0.001067 0.010764 0.011574 0.000187 1Cu 2s -0.000054 0.000848 -0.003124 0.030506 0.026540 0.000410 1Cu 3s -0.000659 0.004067 -0.019906 0.199168 0.204183 0.003266 1Cu 4s 0.000886 -0.011705 0.048630 -0.478662 -0.431627 -0.006998 1Cu 5s 0.003812 0.045345 -0.157798 1.543077 1.185671 0.039256 1Cu 6s -0.014098 0.001741 -0.028634 0.297220 -0.054712 -0.008273 1Cu 1pz 0.005205 -0.005325 0.000012 0.000632 0.000677 -0.000913 1Cu 1px 0.002613 -0.001252 0.000299 -0.001530 -0.001786 -0.000277 1Cu 1py -0.005382 -0.005631 0.000083 -0.000554 -0.000981 0.000132 1Cu 2pz -0.019850 0.020213 -0.000214 -0.002973 -0.002897 0.004070 1Cu 2px -0.009977 0.005046 -0.001452 0.007368 0.008131 0.001291 1Cu 2py 0.020623 0.021390 -0.000250 0.002464 0.004602 -0.000517 1Cu 3pz 0.009970 -0.008517 0.002856 0.008515 0.005796 -0.010619 1Cu 3px 0.004761 -0.007043 0.005026 -0.022363 -0.022689 -0.003796 1Cu 3py -0.011564 -0.009530 -0.000876 -0.005377 -0.014501 0.000511 1Cu 1dz2 -0.003702 0.004689 -0.003568 0.002702 0.001234 0.013567 1Cu 1dxz 0.006243 -0.007537 0.000571 0.003589 0.001401 -0.003705 1Cu 1dyz 0.007099 0.001384 -0.007368 0.000674 0.000678 0.035559 1Cu 1dx2y2 0.006059 0.000236 -0.000247 -0.004578 -0.001615 0.003277 1Cu 1dxy -0.005946 -0.008464 -0.002697 -0.002320 -0.001158 0.013385 1Cu 2dz2 0.012785 -0.013797 -0.018907 -0.034923 -0.015062 -0.068162 1Cu 2dxz -0.017660 0.020401 0.005808 -0.041317 -0.020179 0.014060 1Cu 2dyz -0.014135 -0.003648 -0.058525 -0.017510 -0.004015 -0.175706 1Cu 2dx2y2 -0.016581 0.000468 -0.014808 0.058470 0.028564 -0.018753 1Cu 2dxy 0.019008 0.024486 -0.025680 0.021859 0.013364 -0.067152 1Cu 3dz2 -0.026417 0.024544 0.204970 0.224920 0.095710 0.330279 1Cu 3dxz 0.025062 -0.021116 -0.056517 0.255293 0.128649 -0.053071 1Cu 3dyz 0.000657 0.005636 0.571706 0.126270 0.021221 0.836395 1Cu 3dx2y2 0.021222 -0.012085 0.116562 -0.370700 -0.188594 0.099531 1Cu 3dxy -0.035563 -0.038642 0.243564 -0.131703 -0.081979 0.325011 1Cu 4pz 0.242580 -0.276677 -0.024222 -0.019247 0.014989 0.035139 1Cu 4px 0.131810 -0.016217 -0.020970 0.053724 0.033095 0.017111 1Cu 4py -0.251996 -0.283564 0.012646 0.001461 0.062762 0.002122 1Cu 4dz2 0.025298 -0.047807 0.183331 0.291782 0.103701 -0.306220 1Cu 4dxz -0.088692 0.137830 -0.107282 0.369311 0.139483 0.033798 1Cu 4dyz -0.190006 -0.029693 0.516658 0.085951 0.010685 -0.923775 1Cu 4dx2y2 -0.089818 -0.020725 0.110264 -0.594607 -0.253454 -0.141085 1Cu 4dxy 0.046934 0.140071 0.231331 -0.232958 -0.122223 -0.351139 1Cu 1f0 -0.033211 -0.016557 -0.000577 -0.001989 0.003718 -0.008617 1Cu 1f+1 0.011014 -0.017556 0.001999 0.000899 -0.001571 0.009491 1Cu 1f-1 -0.000131 -0.068323 -0.004695 -0.001695 0.002966 -0.011664 1Cu 1f+2 -0.051211 0.032126 0.000488 -0.000823 -0.005294 -0.008422 1Cu 1f-2 -0.036169 -0.029842 0.008493 0.000158 -0.000092 0.025403 1Cu 1f+3 0.040900 -0.001220 -0.002828 0.001345 -0.004185 -0.002438 1Cu 1f-3 -0.017095 -0.015586 -0.003479 -0.000219 -0.002809 -0.014790 2C 1s 0.000116 -0.000326 -0.000218 -0.000815 -0.002122 -0.003145 2C 2s 0.000215 -0.000321 -0.000198 -0.001291 -0.003723 -0.004063 2C 3s -0.012629 -0.009058 -0.009453 0.037550 0.154767 0.067789 2C 4s 0.035425 0.045335 0.051265 -0.038669 -0.289302 0.149776 2C 5s 0.008013 -0.079617 -0.089714 0.356502 1.210334 0.849718 2C 1pz -0.006072 0.021220 0.016120 0.023872 0.020424 0.025956 2C 1px 0.013815 -0.065651 -0.049342 -0.050251 0.023783 0.007200 2C 1py 0.002507 -0.012925 -0.009848 -0.006545 0.015356 0.018010 2C 2pz 0.048055 -0.139402 -0.111171 -0.140784 -0.043900 0.074530 2C 2px -0.105750 0.458425 0.407195 0.411844 -0.147650 0.007112 2C 2py -0.010878 0.092764 0.093810 0.064375 -0.106245 0.003946 2C 3pz 0.000172 -0.021441 -0.014748 0.092506 0.262908 0.161298 2C 3px -0.005235 0.004720 -0.037824 -0.032286 0.053479 0.001208 2C 3py 0.007669 -0.009511 -0.015479 0.054579 0.205530 0.179354 2C 1dz2 -0.009087 0.053187 0.028948 0.032601 -0.019863 0.004512 2C 1dxz 0.019550 -0.088668 -0.045385 -0.061176 0.011765 0.004139 2C 1dyz -0.000031 0.007375 0.005524 0.005544 -0.003333 0.013145 2C 1dx2y2 -0.000706 0.001196 0.000641 0.002415 0.004544 -0.008697 2C 1dxy 0.014993 -0.077861 -0.042344 -0.051973 0.019720 0.002109 2C 2dz2 0.023068 -0.091045 -0.086299 -0.080000 0.020066 0.014861 2C 2dxz -0.030124 0.125885 0.126939 0.122221 -0.011935 0.009352 2C 2dyz -0.011328 0.055284 0.050488 0.040711 -0.060544 0.007160 2C 2dx2y2 -0.022241 0.085784 0.068097 0.063853 -0.073343 -0.039485 2C 2dxy 0.014567 -0.019630 0.003273 -0.031290 -0.026698 -0.014845 2C 1f0 -0.013250 0.071604 0.031772 0.050422 -0.003939 0.019077 2C 1f+1 0.011257 -0.064763 -0.026807 -0.029971 0.048600 0.042679 2C 1f-1 -0.000523 0.008350 0.000302 -0.001440 -0.014869 -0.001727 2C 1f+2 0.007820 -0.035201 -0.016997 -0.030634 -0.014325 -0.029478 2C 1f-2 0.013062 -0.052979 -0.015941 -0.034241 -0.004904 -0.003448 2C 1f+3 0.003336 -0.018432 -0.001343 -0.007349 0.004253 -0.006327 2C 1f-3 -0.003085 0.013915 0.009169 0.017303 0.019793 0.034037 3C 1s -0.000689 -0.000126 -0.000430 -0.000352 -0.002443 0.003173 3C 2s -0.000854 -0.000199 -0.000486 -0.000760 -0.004062 0.004038 3C 3s 0.010378 0.006144 -0.008679 0.046036 0.152368 -0.061965 3C 4s -0.000677 -0.008717 0.059448 -0.097148 -0.255172 -0.177130 3C 5s 0.029544 0.071381 -0.080515 0.301052 1.206455 -0.823800 3C 1pz -0.018948 -0.003966 -0.018474 0.015917 0.007327 -0.015016 3C 1px 0.065172 0.014199 0.060455 -0.039261 0.018843 -0.010473 3C 1py 0.010384 0.001653 0.011677 -0.015231 -0.024209 0.025953 3C 2pz 0.119889 0.025606 0.157424 -0.118199 -0.044658 -0.017682 3C 2px -0.457057 -0.108424 -0.486392 0.316431 -0.120442 -0.005380 3C 2py -0.071950 -0.010179 -0.110393 0.083056 0.050313 0.087683 3C 3pz 0.008632 0.007785 -0.020190 0.056673 0.183042 -0.160507 3C 3px 0.000317 0.005783 0.035940 -0.014588 0.134389 -0.099792 3C 3py -0.017341 -0.023095 0.022091 -0.073114 -0.251024 0.140267 3C 1dz2 -0.039262 -0.006989 -0.027617 0.022993 -0.006264 -0.002690 3C 1dxz 0.053851 0.009773 0.038628 -0.032637 0.004118 -0.007053 3C 1dyz 0.041032 0.008120 0.025912 -0.022542 0.005264 0.011660 3C 1dx2y2 0.061478 0.013160 0.039108 -0.030036 0.019645 0.007818 3C 1dxy -0.082916 -0.016752 -0.056298 0.048188 -0.009145 0.008704 3C 2dz2 -0.044754 -0.014996 -0.040337 0.052174 0.038071 -0.020572 3C 2dxz 0.036848 0.016760 0.025619 -0.029005 0.026607 -0.027856 3C 2dyz -0.056272 -0.007488 -0.078896 0.056333 0.035771 0.006367 3C 2dx2y2 -0.019117 -0.003913 -0.040535 -0.000961 -0.035330 0.026779 3C 2dxy 0.158295 0.039170 0.182850 -0.110261 0.032044 0.014158 3C 1f0 0.014160 0.002797 0.013226 -0.002800 0.026008 -0.021065 3C 1f+1 -0.008354 -0.000857 -0.006670 0.009714 0.014195 -0.027441 3C 1f-1 0.018112 0.004032 0.006325 -0.010128 -0.002987 0.000780 3C 1f+2 0.048548 0.010433 0.019339 -0.020268 0.022117 -0.000917 3C 1f-2 -0.030867 -0.006989 -0.013002 0.009665 -0.022431 0.024818 3C 1f+3 0.084511 0.016483 0.050992 -0.043773 0.030469 -0.030790 3C 1f-3 0.060603 0.010491 0.030074 -0.043744 -0.026899 0.040186 4C 1s -0.001977 -0.000797 -0.002064 -0.002638 -0.004924 -0.025064 4C 2s -0.005590 -0.002590 -0.005497 -0.003551 -0.001028 -0.052906 4C 3s 0.017170 0.020775 0.021283 -0.079572 -0.307799 -0.140447 4C 4s 0.234150 0.056671 0.209627 0.568926 1.472646 3.507484 4C 5s 0.232183 0.024402 0.166067 -0.173653 -0.818944 1.777186 4C 1pz 0.022223 -0.067230 -0.013237 -0.033305 0.020291 0.079643 4C 1px -0.039147 0.227062 0.069494 0.128705 -0.041567 0.016679 4C 1py -0.002572 0.047632 0.019909 0.030783 -0.005711 0.054445 4C 2pz 0.162697 -0.221444 -0.000212 -0.055814 -0.105153 0.867617 4C 2px -0.126874 0.838732 0.367446 0.257411 -0.135968 0.209389 4C 2py 0.051845 0.195226 0.131508 0.065086 -0.105379 0.605333 4C 3pz 0.097517 -0.138682 -0.120325 0.111060 0.830012 1.525420 4C 3px -0.013924 0.233859 0.313609 0.514502 0.009995 0.296136 4C 3py 0.054268 0.007099 0.044851 0.254200 0.462256 1.016953 4C 1dz2 0.025245 -0.161303 -0.078737 -0.120195 -0.032164 -0.105456 4C 1dxz -0.054169 0.269393 0.120961 0.141384 -0.121817 -0.148187 4C 1dyz 0.009157 -0.001601 0.001210 -0.015077 -0.047279 -0.014809 4C 1dx2y2 0.011722 0.020652 0.020650 0.046163 0.094321 0.224519 4C 1dxy -0.039283 0.207972 0.106074 0.140828 -0.011187 0.098256 4C 2dz2 0.107674 -0.470830 -0.357543 -0.431019 -0.183262 -0.279795 4C 2dxz -0.158332 0.813164 0.595971 0.472355 -0.524221 -0.419541 4C 2dyz 0.039547 -0.027191 -0.018438 -0.073480 -0.147209 -0.026908 4C 2dx2y2 0.001884 0.021347 0.029894 0.172018 0.485413 0.613541 4C 2dxy -0.139556 0.641661 0.495604 0.534251 0.026913 0.265645 4C 1f0 0.077810 -0.397174 -0.234542 -0.297626 0.075364 -0.006258 4C 1f+1 -0.079572 0.389109 0.227364 0.272282 -0.117646 -0.034794 4C 1f-1 0.030896 -0.104783 -0.057778 -0.087979 -0.041618 -0.007630 4C 1f+2 -0.051121 0.250627 0.151455 0.210588 -0.019255 0.020284 4C 1f-2 -0.091427 0.470408 0.279967 0.328948 -0.124606 -0.006926 4C 1f+3 -0.076369 0.383167 0.229130 0.292150 -0.096013 -0.003657 4C 1f-3 -0.020130 0.088842 0.053978 0.072817 -0.041119 -0.027635 5C 1s 0.001761 0.000712 -0.000860 -0.000955 -0.005627 0.025524 5C 2s 0.005057 0.002374 -0.002605 0.001091 -0.002697 0.054182 5C 3s 0.003091 -0.015573 0.030033 -0.092564 -0.292508 0.118571 5C 4s -0.319672 -0.054952 -0.003337 0.364371 1.479701 -3.465989 5C 5s -0.251660 -0.046983 0.005800 -0.267038 -0.872538 -1.808195 5C 1pz 0.069428 0.011685 0.033516 -0.039276 0.013525 -0.048369 5C 1px -0.230835 -0.044057 -0.093829 0.117514 -0.029639 -0.036566 5C 1py -0.039923 -0.004962 -0.025147 0.025573 -0.016954 0.080456 5C 2pz 0.169920 0.018876 0.140733 -0.097329 -0.032136 -0.532557 5C 2px -0.904106 -0.187052 -0.394402 0.221913 -0.130999 -0.362642 5C 2py -0.012344 0.019518 -0.096031 0.096659 0.111459 0.882696 5C 3pz 0.049584 0.058799 0.102310 -0.044767 0.448039 -0.887476 5C 3px -0.275511 -0.017613 -0.438120 0.489658 0.148742 -0.594171 5C 3py 0.007223 -0.065874 -0.019883 -0.084617 -0.778262 1.506319 5C 1dz2 0.101064 0.024594 0.054269 -0.057591 -0.024844 0.117107 5C 1dxz -0.136226 -0.034256 -0.089926 0.057809 -0.095836 0.150570 5C 1dyz -0.114312 -0.018460 -0.077432 0.072014 -0.001618 0.045160 5C 1dx2y2 -0.171109 -0.032346 -0.094430 0.114174 0.086170 -0.220260 5C 1dxy 0.267808 0.045851 0.162675 -0.126211 0.100877 -0.085634 5C 2dz2 0.313442 0.068621 0.284510 -0.238091 -0.167564 0.312729 5C 2dxz -0.446394 -0.116200 -0.406976 0.159852 -0.428259 0.408177 5C 2dyz -0.331796 -0.066929 -0.325533 0.222355 -0.033631 0.134208 5C 2dx2y2 -0.485073 -0.086928 -0.450754 0.436373 0.448156 -0.594271 5C 2dxy 0.789249 0.154397 0.703592 -0.367199 0.399107 -0.241106 5C 1f0 0.179528 0.038117 0.131073 -0.103770 0.062576 0.007164 5C 1f+1 -0.071422 -0.014417 -0.061680 0.053751 -0.025842 0.020717 5C 1f-1 -0.203595 -0.040532 -0.152431 0.120619 -0.028190 0.000287 5C 1f+2 -0.462014 -0.088745 -0.353769 0.301742 -0.042750 0.001026 5C 1f-2 0.169623 0.035967 0.116558 -0.073983 0.071308 -0.022874 5C 1f+3 -0.451760 -0.087208 -0.337686 0.269557 -0.128279 0.026343 5C 1f-3 -0.482041 -0.091694 -0.359539 0.296354 -0.058950 -0.018488 6C 1s -0.000063 0.000343 0.003129 -0.002132 -0.005220 0.025548 6C 2s -0.000672 0.001248 0.007784 -0.002364 -0.001509 0.054197 6C 3s 0.038804 -0.010100 -0.025080 -0.067179 -0.299932 0.119234 6C 4s -0.166158 -0.016681 -0.302039 0.424429 1.450852 -3.468803 6C 5s -0.138546 -0.021941 -0.138865 -0.251080 -0.881731 -1.808113 6C 1pz -0.071744 -0.014087 0.038200 -0.040300 0.009301 0.049553 6C 1px 0.220882 0.046623 -0.089900 0.115531 -0.036639 0.033021 6C 1py 0.046494 0.007004 -0.033311 0.030735 0.000556 -0.081132 6C 2pz -0.232633 -0.041773 0.194746 -0.065122 0.082274 0.541341 6C 2px 0.791752 0.200124 -0.359916 0.260317 -0.006521 0.336585 6C 2py 0.142328 0.013588 -0.185707 0.023669 -0.150422 -0.887691 6C 3pz -0.001098 -0.054402 0.154499 -0.258016 -0.359454 0.891160 6C 3px 0.270606 0.037435 -0.401679 0.345749 -0.396005 0.590484 6C 3py -0.085387 0.066576 -0.114963 0.314207 0.713240 -1.511879 6C 1dz2 0.091969 0.024250 -0.043872 0.035725 -0.052670 0.117820 6C 1dxz -0.136823 -0.036687 0.101145 -0.097831 -0.048859 0.149498 6C 1dyz -0.122835 -0.022039 0.082351 -0.061629 0.038472 0.044893 6C 1dx2y2 -0.165993 -0.033696 0.077429 -0.053003 0.135606 -0.220961 6C 1dxy 0.261138 0.048641 -0.167894 0.158644 0.016484 -0.085797 6C 2dz2 0.318160 0.070890 -0.258526 0.113444 -0.279732 0.323909 6C 2dxz -0.430381 -0.116186 0.432411 -0.354192 -0.263407 0.394167 6C 2dyz -0.347441 -0.073495 0.338358 -0.198024 0.100691 0.123395 6C 2dx2y2 -0.513566 -0.093152 0.411065 -0.133715 0.628844 -0.610914 6C 2dxy 0.772817 0.156528 -0.712991 0.514087 0.120912 -0.222222 6C 1f0 -0.171180 -0.036259 0.127396 -0.119379 0.005033 -0.011260 6C 1f+1 0.076109 0.017052 -0.065095 0.059035 -0.008738 -0.018557 6C 1f-1 0.204309 0.042193 -0.151447 0.115639 -0.043661 0.003558 6C 1f+2 0.471785 0.092150 -0.352028 0.275138 -0.132336 0.008807 6C 1f-2 -0.163182 -0.036947 0.117653 -0.098864 -0.019103 0.020600 6C 1f+3 0.448597 0.089116 -0.337035 0.291931 -0.041970 -0.017223 6C 1f-3 0.484941 0.096593 -0.356505 0.281417 -0.116095 0.027875 7C 1s -0.002084 0.000565 0.000365 -0.000676 -0.005325 -0.025074 7C 2s -0.006037 0.001644 0.000687 0.001786 -0.002145 -0.052944 7C 3s 0.020218 -0.003812 -0.000821 -0.092983 -0.305160 -0.139895 7C 4s 0.246823 -0.064287 -0.038530 0.317471 1.527041 3.507625 7C 5s 0.247839 -0.064164 0.041503 -0.260089 -0.802313 1.779139 7C 1pz -0.024622 0.073362 -0.019928 -0.040204 -0.001115 -0.080984 7C 1px 0.045804 -0.229013 0.068016 0.134598 -0.025322 -0.012731 7C 1py 0.003066 -0.045106 0.015129 0.030027 -0.009419 -0.053678 7C 2pz -0.197481 0.350818 -0.106454 -0.025511 0.125065 -0.879408 7C 2px 0.179373 -0.843957 0.341978 0.297298 0.005617 -0.176196 7C 2py -0.049015 -0.124729 0.059842 0.094901 0.068628 -0.598446 7C 3pz -0.107442 0.086499 -0.142125 -0.362457 -0.767721 -1.526279 7C 3px 0.041282 -0.258584 0.308380 0.436602 -0.257689 -0.288961 7C 3py -0.039177 -0.043318 0.029920 -0.036010 -0.521579 -1.014946 7C 1dz2 0.029179 -0.166043 0.078367 0.088825 -0.085012 -0.105176 7C 1dxz -0.058234 0.272521 -0.124996 -0.188600 -0.037154 -0.148451 7C 1dyz 0.010641 -0.009566 0.004419 -0.010868 -0.048559 -0.015164 7C 1dx2y2 0.011027 0.016930 -0.013037 0.010795 0.102166 0.223925 7C 1dxy -0.042456 0.205028 -0.100807 -0.127943 0.057508 0.099294 7C 2dz2 0.111966 -0.487062 0.370262 0.277271 -0.361753 -0.288738 7C 2dxz -0.153696 0.803661 -0.590894 -0.696490 -0.227776 -0.402742 7C 2dyz 0.045729 -0.042446 0.037966 -0.015806 -0.162278 -0.028871 7C 2dx2y2 -0.003642 0.035598 -0.033853 0.114899 0.497807 0.612113 7C 2dxy -0.140218 0.641172 -0.490384 -0.447842 0.277344 0.282633 7C 1f0 -0.078286 0.397550 -0.235526 -0.300269 0.077093 0.013157 7C 1f+1 0.077914 -0.389000 0.227669 0.300635 -0.028190 0.028289 7C 1f-1 -0.033225 0.114605 -0.064881 -0.055401 0.078032 0.008961 7C 1f+2 0.049668 -0.250903 0.152811 0.192480 -0.084012 -0.025362 7C 1f-2 0.092366 -0.466486 0.277970 0.353546 -0.048952 -0.000701 7C 1f+3 0.073225 -0.378537 0.227144 0.304029 -0.056581 -0.003791 7C 1f-3 0.021135 -0.091776 0.057091 0.087669 -0.000522 0.024970 8C 1s -0.000581 -0.000112 0.000601 -0.000953 -0.002257 0.003174 8C 2s -0.000597 -0.000154 0.000708 -0.001439 -0.003850 0.004037 8C 3s -0.009623 0.003051 0.005708 0.039234 0.154748 -0.062443 8C 4s 0.063626 0.000797 -0.070674 -0.044963 -0.272435 -0.176338 8C 5s -0.092803 0.056394 0.025794 0.362543 1.192676 -0.828691 8C 1pz 0.020556 0.004280 -0.017450 0.009611 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0.346414 -0.072012 0.996810 34O 3py -0.201953 -0.054251 0.325481 -0.333205 -0.113216 0.141882 34O 1dz2 0.051192 0.045528 0.049006 0.019400 -0.007499 0.180172 34O 1dxz 0.123686 0.059926 -0.147086 0.174481 0.182850 -0.114381 34O 1dyz -0.167853 -0.055120 0.226175 -0.151050 -0.045509 0.130907 34O 1dx2y2 -0.275674 -0.045467 0.158656 -0.222256 -0.124218 -0.124398 34O 1dxy -0.087807 -0.014082 0.205359 -0.188606 -0.250491 0.294661 34O 2dz2 -0.112456 -0.059432 -0.041866 -0.024116 0.060127 -0.327826 34O 2dxz -0.407983 -0.123285 0.376972 -0.368384 -0.189951 0.145564 34O 2dyz 0.231736 0.069227 -0.303683 0.203298 0.041398 -0.170817 34O 2dx2y2 0.559094 0.105734 -0.342077 0.365563 0.048859 0.302171 34O 2dxy 0.390112 0.073958 -0.483744 0.426930 0.310259 -0.460851 34O 1f0 0.168400 0.042596 -0.103142 0.111402 0.016199 0.000844 34O 1f+1 -0.067253 -0.014416 0.011180 -0.017557 0.021702 -0.100996 34O 1f-1 -0.103745 -0.031239 0.091005 -0.074028 -0.012163 0.041555 34O 1f+2 -0.221013 -0.051564 0.174537 -0.153875 -0.043358 0.043502 34O 1f-2 0.149786 0.028625 -0.097177 0.069912 -0.052381 0.023315 34O 1f+3 -0.334821 -0.068745 0.192311 -0.180436 0.026887 -0.094951 34O 1f-3 -0.254295 -0.045733 0.217156 -0.198982 -0.072189 0.131581 35O 1s 0.000503 -0.005867 0.002942 0.003119 -0.000878 -0.006238 35O 2s 0.002320 -0.021479 0.011012 0.012056 -0.004229 -0.020995 35O 3s -0.037130 0.298379 -0.167072 -0.169408 0.086402 0.295361 35O 4s 0.147988 -0.881773 0.683036 0.616267 -0.288919 -0.533813 35O 5s 0.013429 -0.514075 -0.146754 -0.415443 -1.137310 -2.484352 35O 1pz 0.011858 -0.067977 0.035591 0.059082 0.036493 0.034128 35O 1px -0.013892 0.132116 -0.067440 -0.094070 0.013936 0.100507 35O 1py -0.002382 0.007585 -0.002342 0.001335 0.024919 0.060298 35O 2pz -0.073503 0.432499 -0.258107 -0.406519 -0.167209 -0.185304 35O 2px 0.093688 -0.670010 0.387345 0.394538 -0.256881 -0.611296 35O 2py -0.005233 0.007762 -0.014034 -0.101962 -0.192397 -0.353908 35O 3pz 0.021488 -0.169232 0.235063 0.392774 0.169968 0.273356 35O 3px -0.015601 -0.447108 0.292089 0.337817 -0.093772 -0.974543 35O 3py 0.025376 -0.256617 0.252342 0.370671 0.060940 -0.193865 35O 1dz2 -0.012832 -0.209532 0.135628 0.212733 0.083139 -0.034805 35O 1dxz -0.034937 -0.035636 0.077545 0.168366 0.240641 0.203464 35O 1dyz 0.034062 -0.168303 0.215576 0.273839 0.158654 0.228934 35O 1dx2y2 -0.028785 0.171427 -0.091839 -0.224030 -0.155285 0.050622 35O 1dxy 0.001755 0.075097 0.045221 0.011704 0.062760 0.260236 35O 2dz2 -0.011722 0.375944 -0.242442 -0.331264 -0.039210 0.133279 35O 2dxz -0.019152 0.346003 -0.283961 -0.455430 -0.293229 -0.311583 35O 2dyz -0.069596 0.361432 -0.366086 -0.465436 -0.182731 -0.322934 35O 2dx2y2 0.076594 -0.463086 0.268212 0.443939 0.116416 -0.162022 35O 2dxy -0.012605 -0.068753 -0.074563 -0.070982 -0.138918 -0.469218 35O 1f0 0.025504 -0.210289 0.126997 0.188239 0.052202 0.068698 35O 1f+1 -0.042156 0.255886 -0.132718 -0.171431 0.027872 0.074071 35O 1f-1 -0.007622 0.044005 0.009312 -0.004070 0.031167 0.072545 35O 1f+2 -0.014090 0.092551 -0.067436 -0.114955 -0.074595 -0.074853 35O 1f-2 -0.059325 0.292088 -0.168309 -0.234967 -0.017729 -0.053218 35O 1f+3 -0.044319 0.243468 -0.129953 -0.198817 -0.031215 0.001218 35O 1f-3 -0.002008 0.084798 -0.024784 -0.033283 0.027823 0.127254 726 727 728 729 730 731 22.36698 22.36796 22.37087 22.37936 23.40781 23.40886 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s -0.000059 -0.000051 -0.000234 -0.000050 -0.000010 0.000011 0Cu 2s -0.000158 -0.000132 -0.000290 -0.000114 -0.000005 0.000046 0Cu 3s -0.001088 -0.000934 -0.003782 -0.000886 -0.000146 0.000220 0Cu 4s 0.002597 0.002152 0.003013 0.001726 0.000018 -0.000792 0Cu 5s -0.009857 -0.010276 0.133075 -0.004677 0.001334 0.003772 0Cu 6s 0.011309 0.001648 -0.000755 0.003404 -0.012047 -0.012995 0Cu 1pz -0.000777 0.000436 0.000341 -0.000127 0.001817 -0.000954 0Cu 1px -0.000219 0.000277 -0.000991 -0.000081 0.000423 -0.000636 0Cu 1py -0.000476 -0.000789 -0.000207 -0.000026 0.001043 0.001828 0Cu 2pz 0.003615 -0.002042 -0.001548 0.000610 -0.007989 0.004179 0Cu 2px 0.001018 -0.001290 0.004483 0.000379 -0.001880 0.002777 0Cu 2py 0.002228 0.003671 0.000932 0.000120 -0.004557 -0.008049 0Cu 3pz -0.009604 0.005523 0.003799 -0.001922 0.014645 -0.007493 0Cu 3px -0.002822 0.003364 -0.010828 -0.001061 0.003863 -0.004740 0Cu 3py -0.005998 -0.009819 -0.002244 -0.000340 0.007874 0.014922 0Cu 1dz2 0.000607 -0.000774 -0.000080 0.000645 -0.000840 0.000515 0Cu 1dxz -0.001466 0.001177 -0.000106 0.000642 0.001628 -0.000587 0Cu 1dyz 0.000111 0.000950 0.000033 0.000483 0.000017 -0.000701 0Cu 1dx2y2 0.000356 0.001143 0.000126 0.000662 -0.000059 -0.001088 0Cu 1dxy -0.001600 -0.001107 -0.000080 0.000351 0.001033 0.001484 0Cu 2dz2 -0.001967 0.002579 0.000408 -0.001937 0.001656 -0.001141 0Cu 2dxz 0.005022 -0.003942 0.000575 -0.002260 -0.003715 0.000994 0Cu 2dyz -0.000302 -0.003361 -0.000131 -0.001099 -0.000103 0.001514 0Cu 2dx2y2 -0.001309 -0.003939 -0.000760 -0.002211 0.000431 0.002610 0Cu 2dxy 0.005387 0.003661 0.000159 -0.000971 -0.002056 -0.003145 0Cu 3dz2 0.002322 -0.004578 0.000498 -0.006948 -0.001805 0.001904 0Cu 3dxz -0.010911 0.007399 -0.000573 0.007781 0.007383 0.000551 0Cu 3dyz -0.001006 0.010103 0.002428 -0.029506 0.000829 -0.002814 0Cu 3dx2y2 0.004299 0.009390 0.000749 0.001485 -0.002143 -0.005862 0Cu 3dxy -0.011118 -0.005446 -0.000557 -0.010311 0.001682 0.004561 0Cu 4pz -0.007148 0.009809 0.000150 0.000750 0.033343 -0.024498 0Cu 4px 0.002303 0.005597 0.001035 0.001073 0.000680 -0.017211 0Cu 4py -0.011503 -0.004161 0.011403 0.004636 0.032618 0.031013 0Cu 4dz2 -0.010132 -0.015352 0.012215 0.112462 -0.012088 0.021851 0Cu 4dxz -0.022875 0.007333 0.025520 -0.012200 0.046251 -0.009998 0Cu 4dyz 0.003172 0.011748 -0.007490 0.268056 0.003785 -0.019904 0Cu 4dx2y2 0.031897 0.024741 -0.039984 0.047079 -0.010714 -0.037669 0Cu 4dxy -0.010473 0.008807 -0.017712 0.111377 0.028773 0.026426 0Cu 1f0 0.000269 0.000240 -0.000083 -0.000093 0.000257 0.001339 0Cu 1f+1 0.000118 0.000160 0.000085 -0.000057 0.000805 -0.000216 0Cu 1f-1 0.000251 -0.000217 0.000032 -0.000011 0.002494 0.000723 0Cu 1f+2 0.000082 0.000145 0.000130 -0.000016 -0.001746 0.001532 0Cu 1f-2 0.000126 -0.000034 0.000056 0.000154 0.000717 0.001817 0Cu 1f+3 0.000027 -0.000168 0.000131 0.000044 0.000485 -0.001521 0Cu 1f-3 -0.000177 0.000159 0.000113 -0.000071 0.000456 0.000812 1Cu 1s 0.000054 0.000051 -0.000256 -0.000039 0.000009 -0.000012 1Cu 2s 0.000154 0.000131 -0.000346 -0.000089 -0.000003 -0.000052 1Cu 3s 0.001001 0.000921 -0.004177 -0.000698 0.000123 -0.000255 1Cu 4s -0.002589 -0.002147 0.003916 0.001346 0.000094 0.000890 1Cu 5s 0.015143 0.010674 0.128206 -0.003192 -0.003000 -0.004083 1Cu 6s -0.011889 -0.001452 -0.004365 0.006131 0.012032 0.012639 1Cu 1pz -0.000808 0.000442 -0.000322 0.000119 0.001834 -0.000953 1Cu 1px -0.000187 0.000284 0.000994 0.000069 0.000426 -0.000638 1Cu 1py -0.000488 -0.000781 0.000226 0.000034 0.001064 0.001822 1Cu 2pz 0.003758 -0.002072 0.001461 -0.000575 -0.008066 0.004175 1Cu 2px 0.000877 -0.001319 -0.004499 -0.000322 -0.001893 0.002785 1Cu 2py 0.002285 0.003632 -0.001019 -0.000156 -0.004653 -0.008018 1Cu 3pz -0.010023 0.005622 -0.003578 0.001840 0.014853 -0.007505 1Cu 3px -0.002495 0.003441 0.010888 0.000873 0.003924 -0.004764 1Cu 3py -0.006192 -0.009713 0.002485 0.000438 0.008166 0.014836 1Cu 1dz2 -0.000641 0.000789 -0.000097 0.000654 0.000849 -0.000516 1Cu 1dxz 0.001485 -0.001179 -0.000162 0.000669 -0.001651 0.000588 1Cu 1dyz -0.000117 -0.000943 -0.000021 0.000556 -0.000001 0.000703 1Cu 1dx2y2 -0.000358 -0.001133 0.000155 0.000665 0.000071 0.001080 1Cu 1dxy 0.001622 0.001104 -0.000147 0.000371 -0.001056 -0.001459 1Cu 2dz2 0.002093 -0.002629 0.000496 -0.001995 -0.001684 0.001145 1Cu 2dxz -0.005098 0.003953 0.000776 -0.002354 0.003815 -0.000998 1Cu 2dyz 0.000315 0.003349 0.000106 -0.001406 0.000058 -0.001517 1Cu 2dx2y2 0.001304 0.003907 -0.000867 -0.002224 -0.000484 -0.002585 1Cu 2dxy -0.005481 -0.003646 0.000401 -0.001064 0.002151 0.003056 1Cu 3dz2 -0.002575 0.004561 -0.000231 -0.006399 0.001852 -0.001906 1Cu 3dxz 0.011277 -0.007428 -0.001140 0.007919 -0.007756 -0.000551 1Cu 3dyz 0.001346 -0.010512 0.000949 -0.027670 -0.000778 0.002771 1Cu 3dx2y2 -0.004274 -0.009392 0.001172 0.001532 0.002351 0.005775 1Cu 3dxy 0.011570 0.005227 -0.001288 -0.009676 -0.001958 -0.004290 1Cu 4pz -0.002269 0.008132 0.000239 -0.001401 0.031650 -0.023760 1Cu 4px 0.003302 0.004980 -0.001107 -0.000264 0.000054 -0.016915 1Cu 4py -0.008167 -0.004242 -0.011002 -0.004741 0.030130 0.031669 1Cu 4dz2 0.009369 0.016836 0.009143 0.114783 0.011393 -0.021652 1Cu 4dxz 0.023986 -0.007185 0.022321 -0.010635 -0.047269 0.009636 1Cu 4dyz -0.006595 -0.007925 -0.009991 0.270855 -0.004738 0.019565 1Cu 4dx2y2 -0.034471 -0.023872 -0.035349 0.045898 0.011937 0.037440 1Cu 4dxy 0.007708 -0.007554 -0.017173 0.111720 -0.028790 -0.025727 1Cu 1f0 0.000268 0.000242 0.000075 0.000092 0.000263 0.001338 1Cu 1f+1 0.000113 0.000160 -0.000091 0.000055 0.000811 -0.000210 1Cu 1f-1 0.000278 -0.000222 -0.000032 0.000004 0.002482 0.000720 1Cu 1f+2 0.000067 0.000148 -0.000124 0.000002 -0.001737 0.001520 1Cu 1f-2 0.000135 -0.000037 -0.000072 -0.000137 0.000711 0.001804 1Cu 1f+3 0.000029 -0.000170 -0.000127 -0.000043 0.000484 -0.001515 1Cu 1f-3 -0.000186 0.000159 -0.000101 0.000062 0.000457 0.000811 2C 1s -0.979774 0.196828 -0.712558 0.657342 -0.042424 -0.007632 2C 2s 1.243337 -0.249821 0.904412 -0.834768 0.054103 0.010003 2C 3s -1.095626 0.226766 -0.799530 0.754297 -0.114671 -0.020042 2C 4s 0.313598 -0.092800 0.240944 -0.315292 0.962571 0.095862 2C 5s -1.463568 0.267569 -1.095147 0.399914 -0.868531 -0.193177 2C 1pz -0.031342 0.007113 -0.022774 0.024796 0.011585 0.000815 2C 1px -0.006460 0.001463 -0.004742 0.005191 0.004267 0.000203 2C 1py -0.018540 0.004604 -0.013777 0.014525 0.002414 0.000601 2C 2pz 0.006463 -0.014253 0.008205 -0.053484 0.494856 0.026646 2C 2px 0.008273 -0.004556 0.006815 -0.013829 0.069673 0.001383 2C 2py -0.019939 -0.003626 -0.010686 -0.022817 0.378260 0.035125 2C 3pz -0.100987 0.011975 -0.079801 -0.070275 -0.244134 -0.009199 2C 3px -0.013037 0.000935 -0.009066 -0.020540 -0.068137 0.011061 2C 3py -0.099896 0.010072 -0.073681 -0.023728 -0.095278 -0.066325 2C 1dz2 0.000169 -0.000840 0.000414 -0.000600 0.002004 -0.002409 2C 1dxz 0.003603 -0.001048 0.002563 -0.002517 -0.002104 -0.000592 2C 1dyz -0.007795 0.001500 -0.005612 0.003236 0.006870 0.001547 2C 1dx2y2 -0.002291 0.000312 -0.001580 0.002605 0.004395 -0.002888 2C 1dxy -0.003567 0.000662 -0.002565 0.002203 0.004472 -0.000932 2C 2dz2 0.020304 -0.005744 0.015049 -0.025107 0.088553 0.014474 2C 2dxz -0.008124 0.000942 -0.004422 -0.004063 0.079482 0.010084 2C 2dyz 0.051168 -0.015555 0.038098 -0.041915 0.049763 -0.002573 2C 2dx2y2 0.012181 -0.001195 0.007519 -0.001572 -0.083417 0.001260 2C 2dxy 0.019348 -0.005348 0.014183 -0.013407 -0.018959 -0.001010 2C 1f0 -0.022456 0.003919 -0.016327 0.013497 -0.013184 -0.001188 2C 1f+1 0.001522 -0.000914 0.001231 -0.003444 -0.023010 -0.002588 2C 1f-1 -0.046407 0.007976 -0.033446 0.029112 -0.058961 -0.003195 2C 1f+2 0.011988 -0.001804 0.008573 -0.006677 0.037463 0.002783 2C 1f-2 -0.068911 0.013020 -0.049814 0.045090 -0.014786 -0.000299 2C 1f+3 0.057104 -0.011239 0.041504 -0.038157 -0.012498 -0.000781 2C 1f-3 -0.052386 0.010063 -0.037947 0.033900 -0.007563 -0.000991 3C 1s 0.186390 0.959087 -0.668446 -0.732881 -0.007805 0.042312 3C 2s -0.236562 -1.217133 0.848407 0.930685 0.010228 -0.053957 3C 3s 0.214782 1.072085 -0.748138 -0.839725 -0.019991 0.113819 3C 4s -0.088346 -0.303203 0.214725 0.342765 0.095085 -0.958567 3C 5s 0.250599 1.445518 -1.084743 -0.527484 -0.179146 0.860285 3C 1pz 0.003865 0.015983 -0.011235 -0.014180 0.000524 -0.002077 3C 1px 0.002654 0.010986 -0.007615 -0.009647 0.000129 -0.001220 3C 1py -0.006735 -0.030426 0.020913 0.027157 -0.000842 0.012430 3C 2pz -0.002933 0.018419 -0.012725 0.019983 0.032529 -0.335497 3C 2px -0.003921 0.009792 -0.006337 0.013540 0.018488 -0.224826 3C 2py 0.015153 0.007436 -0.004881 -0.057133 -0.024639 0.477378 3C 3pz 0.008411 0.090663 -0.068943 0.010892 -0.062684 0.082545 3C 3px 0.004228 0.050187 -0.043855 0.013634 -0.019971 0.057846 3C 3py -0.010683 -0.098518 0.085588 -0.060603 0.002344 -0.249239 3C 1dz2 0.000031 -0.002321 0.001322 0.002068 0.003111 0.004889 3C 1dxz 0.000038 -0.000386 0.000125 0.001246 0.002269 0.002198 3C 1dyz -0.001516 -0.008229 0.005856 0.004459 -0.001253 0.007796 3C 1dx2y2 0.001409 0.003558 -0.002501 -0.003445 0.001054 -0.001471 3C 1dxy -0.000257 -0.002267 0.001478 0.000614 0.000182 0.001547 3C 2dz2 0.005359 0.025129 -0.016108 -0.020835 -0.007433 -0.018063 3C 2dxz -0.002054 -0.002839 0.001865 0.007730 -0.000367 -0.057852 3C 2dyz 0.014505 0.048632 -0.034481 -0.043787 0.004809 0.025919 3C 2dx2y2 0.001284 -0.000489 -0.000167 -0.014635 -0.015334 0.127600 3C 2dxy 0.007228 0.021003 -0.014181 -0.023160 -0.004440 0.057688 3C 1f0 -0.000754 -0.007091 0.004843 0.004845 0.001370 -0.031670 3C 1f+1 0.012633 0.067294 -0.046782 -0.050462 -0.000430 0.000415 3C 1f-1 0.006047 0.032804 -0.022925 -0.024490 0.000633 -0.010076 3C 1f+2 -0.013210 -0.073353 0.050907 0.054207 0.001598 -0.034950 3C 1f-2 -0.000320 -0.005506 0.003810 0.002532 0.003068 -0.041062 3C 1f+3 0.007326 0.043134 -0.030205 -0.030496 -0.002625 0.037722 3C 1f-3 0.002562 0.010634 -0.007364 -0.010542 0.002625 -0.024000 4C 1s -0.040828 0.013080 -0.029004 0.038147 0.995159 0.070576 4C 2s 0.055829 -0.017450 0.039686 -0.051286 -1.338261 -0.094905 4C 3s -0.074164 0.005311 -0.066613 0.097406 1.346696 0.102518 4C 4s -0.217784 0.122269 -0.083356 -0.079639 0.312750 -0.021480 4C 5s 0.559859 -0.088649 0.402074 -0.744218 1.141274 0.137957 4C 1pz 0.036298 -0.007969 0.025076 -0.021104 0.012038 -0.002117 4C 1px 0.006855 -0.001617 0.004376 -0.003551 0.002161 -0.001966 4C 1py 0.024446 -0.004323 0.017163 -0.013591 0.011604 0.005502 4C 2pz -0.291220 0.068627 -0.185861 0.106505 1.229301 0.091868 4C 2px -0.048989 0.012884 -0.023975 0.003124 0.228283 0.027594 4C 2py -0.202821 0.041692 -0.129534 0.067825 0.813389 0.035538 4C 3pz -0.148675 0.001666 -0.115919 -0.598380 -0.274519 -0.106140 4C 3px 0.007370 -0.007353 -0.003876 -0.120308 -0.054546 -0.043675 4C 3py -0.106767 0.016860 -0.095456 -0.402984 -0.203241 0.034261 4C 1dz2 0.003299 -0.000770 0.001468 -0.002309 -0.033138 -0.000774 4C 1dxz 0.006554 -0.002500 0.003387 -0.005836 -0.113719 -0.007138 4C 1dyz 0.000158 0.000517 0.000555 0.002142 0.085325 0.004569 4C 1dx2y2 -0.010110 0.004684 -0.005234 0.007979 0.187651 0.014556 4C 1dxy -0.004319 0.002259 -0.001909 0.004120 0.114435 0.008027 4C 2dz2 0.183679 -0.034857 0.130323 -0.091637 -0.370408 -0.025386 4C 2dxz 0.143549 -0.030936 0.101709 -0.059166 -0.388091 -0.021644 4C 2dyz 0.161685 -0.023955 0.118119 -0.109951 -0.225729 -0.013041 4C 2dx2y2 -0.188793 0.040462 -0.128810 0.068504 0.541648 0.028404 4C 2dxy -0.035405 0.011064 -0.021068 -0.007128 0.173155 0.010353 4C 1f0 -0.010536 0.000853 -0.008092 0.009151 -0.067323 -0.005166 4C 1f+1 -0.010129 -0.000444 -0.009600 0.013109 -0.154520 -0.010281 4C 1f-1 -0.072381 0.013139 -0.052600 0.045105 0.002417 -0.000023 4C 1f+2 0.028768 -0.003515 0.022455 -0.021457 0.119944 0.006781 4C 1f-2 -0.022870 0.004113 -0.016540 0.014425 0.009712 0.000038 4C 1f+3 -0.014976 0.003317 -0.011216 0.008716 0.025754 0.002117 4C 1f-3 0.005973 -0.003373 0.002371 0.002599 -0.136893 -0.009229 5C 1s 0.012417 0.039970 -0.026028 -0.042195 0.070175 -0.992550 5C 2s -0.016556 -0.054662 0.035713 0.056744 -0.094360 1.334796 5C 3s 0.004057 0.072910 -0.059258 -0.102480 0.100163 -1.343888 5C 4s 0.121217 0.212378 -0.092079 0.054375 -0.011214 -0.308267 5C 5s -0.081260 -0.547104 0.341519 0.791090 0.128951 -1.136004 5C 1pz -0.003495 -0.021293 0.014424 0.013806 0.005494 -0.010232 5C 1px -0.002588 -0.013996 0.009588 0.009560 0.001040 -0.005849 5C 1py 0.007585 0.035227 -0.023451 -0.023240 0.002530 0.012003 5C 2pz 0.033368 0.174340 -0.109945 -0.071592 0.028395 -0.720297 5C 2px 0.027743 0.127998 -0.085946 -0.069539 0.032387 -0.477180 5C 2py -0.064208 -0.279519 0.174207 0.118246 -0.094541 1.209510 5C 3pz 0.012251 0.091392 -0.119035 0.350251 0.045771 0.181520 5C 3px 0.019239 0.107708 -0.094819 0.199651 -0.009462 0.104578 5C 3py 0.003381 -0.135327 0.164084 -0.582198 0.103412 -0.268848 5C 1dz2 -0.003163 -0.006052 0.002904 0.006093 -0.011167 0.133981 5C 1dxz -0.002701 -0.006084 0.002786 0.005191 -0.008720 0.109157 5C 1dyz -0.001332 -0.001905 -0.000009 0.003965 -0.007796 0.130359 5C 1dx2y2 0.003400 0.009252 -0.004241 -0.008708 0.009186 -0.147339 5C 1dxy 0.000757 0.002388 -0.000984 -0.001479 0.002005 -0.025745 5C 2dz2 -0.011312 -0.038268 0.024594 0.000128 -0.009695 0.209849 5C 2dxz -0.028329 -0.143622 0.097322 0.070854 -0.020124 0.379686 5C 2dyz 0.010181 0.102101 -0.072508 -0.094651 0.004699 -0.075505 5C 2dx2y2 0.047982 0.243476 -0.169145 -0.127935 0.039540 -0.613048 5C 2dxy 0.026224 0.146914 -0.100913 -0.087475 0.016271 -0.297844 5C 1f0 -0.009433 -0.046701 0.031896 0.029528 -0.005223 0.078933 5C 1f+1 -0.003627 -0.010192 0.006256 0.003378 -0.007512 0.109160 5C 1f-1 -0.001285 -0.007311 0.005693 0.004905 -0.000903 -0.006483 5C 1f+2 -0.007797 -0.045456 0.031947 0.032931 0.000123 0.004494 5C 1f-2 -0.004757 -0.035152 0.025877 0.028777 0.006027 -0.098650 5C 1f+3 0.003664 0.031662 -0.022935 -0.026489 -0.008211 0.118381 5C 1f-3 -0.000144 -0.012572 0.010524 0.014856 0.009418 -0.141274 6C 1s -0.012849 -0.040652 -0.025532 -0.041717 -0.069073 0.993294 6C 2s 0.017164 0.055580 0.035040 0.056093 0.092877 -1.335794 6C 3s -0.005124 -0.074554 -0.058740 -0.101645 -0.098534 1.344977 6C 4s -0.124347 -0.211823 -0.087917 0.056878 0.010792 0.308072 6C 5s 0.084416 0.558507 0.336120 0.784265 -0.128816 1.136672 6C 1pz -0.003866 -0.021542 -0.014231 -0.013553 0.005480 -0.010283 6C 1px -0.002814 -0.014158 -0.009418 -0.009418 0.001007 -0.005775 6C 1py 0.008140 0.035619 0.023037 0.022838 0.002549 0.012036 6C 2pz 0.036649 0.176430 0.109183 0.069644 0.027676 -0.721593 6C 2px 0.029289 0.127625 0.081655 0.068289 0.032320 -0.475922 6C 2py -0.068948 -0.282047 -0.171460 -0.115059 -0.093375 1.210420 6C 3pz 0.019889 0.087725 0.119058 -0.350163 0.047044 0.182109 6C 3px 0.024706 0.102024 0.090295 -0.204747 -0.007936 0.105304 6C 3py -0.008080 -0.127731 -0.163679 0.583521 0.101344 -0.269437 6C 1dz2 0.003198 0.006141 0.002785 0.006042 0.011050 -0.134479 6C 1dxz 0.002736 0.006179 0.002727 0.005077 0.008537 -0.108488 6C 1dyz 0.001296 0.002005 0.000011 0.003952 0.007637 -0.130574 6C 1dx2y2 -0.003424 -0.009331 -0.004054 -0.008577 -0.009020 0.147398 6C 1dxy -0.000816 -0.002541 -0.001072 -0.001541 -0.002014 0.026535 6C 2dz2 0.011904 0.038559 0.023979 -0.000138 0.009629 -0.210513 6C 2dxz 0.031107 0.144489 0.095764 0.068945 0.019710 -0.378675 6C 2dyz -0.011641 -0.103555 -0.071341 -0.093612 -0.004527 0.074945 6C 2dx2y2 -0.052300 -0.245642 -0.166051 -0.125303 -0.039079 0.612549 6C 2dxy -0.028865 -0.149073 -0.100161 -0.085682 -0.016081 0.300684 6C 1f0 -0.010229 -0.047356 -0.031508 -0.029051 -0.005170 0.079436 6C 1f+1 -0.003803 -0.010169 -0.006015 -0.003244 -0.007400 0.108818 6C 1f-1 -0.001463 -0.007402 -0.005644 -0.004839 -0.000902 -0.006613 6C 1f+2 -0.008527 -0.045863 -0.031345 -0.032361 0.000126 0.004431 6C 1f-2 -0.005338 -0.035628 -0.025451 -0.028401 0.005903 -0.098537 6C 1f+3 0.004259 0.032192 0.022756 0.026151 -0.008158 0.119192 6C 1f-3 -0.000349 -0.012739 -0.010373 -0.014705 0.009252 -0.140941 7C 1s 0.039330 -0.012661 -0.030057 0.038418 -0.990664 -0.068700 7C 2s -0.053801 0.016893 0.041142 -0.051669 1.332215 0.092383 7C 3s 0.070393 -0.004218 -0.068579 0.097736 -1.340403 -0.099753 7C 4s 0.218123 -0.124022 -0.090423 -0.075998 -0.312728 0.020723 7C 5s -0.541658 0.081101 0.421035 -0.751652 -1.133620 -0.135578 7C 1pz 0.035328 -0.007813 -0.026231 0.021515 0.012056 -0.002124 7C 1px 0.006629 -0.001577 -0.004556 0.003618 0.001931 -0.001993 7C 1py 0.023735 -0.004221 -0.017915 0.013839 0.011446 0.005472 7C 2pz -0.285733 0.068388 0.196088 -0.110405 1.225290 0.089582 7C 2px -0.042593 0.011817 0.020536 -0.000442 0.225445 0.027242 7C 2py -0.196327 0.041073 0.134359 -0.068934 0.809176 0.034033 7C 3pz -0.156154 0.011733 0.125703 0.592444 -0.275035 -0.106331 7C 3px 0.016295 -0.007362 -0.009242 0.130889 -0.054232 -0.042720 7C 3py -0.106372 0.022901 0.096229 0.403446 -0.202677 0.034765 7C 1dz2 -0.003001 0.000695 0.001375 -0.002167 0.032702 0.000691 7C 1dxz -0.006712 0.002499 0.003844 -0.006120 0.113585 0.006941 7C 1dyz -0.000167 -0.000481 0.000567 0.002114 -0.084486 -0.004373 7C 1dx2y2 0.009771 -0.004576 -0.005439 0.007997 -0.186324 -0.014184 7C 1dxy 0.004029 -0.002178 -0.001869 0.004076 -0.114871 -0.007913 7C 2dz2 -0.178559 0.034268 0.135974 -0.093817 0.367427 0.024634 7C 2dxz -0.139533 0.030621 0.106048 -0.060278 0.388869 0.021200 7C 2dyz -0.156683 0.023043 0.123129 -0.111470 0.225753 0.012545 7C 2dx2y2 0.183961 -0.040148 -0.134612 0.070642 -0.538409 -0.027458 7C 2dxy 0.035574 -0.011414 -0.022496 -0.006321 -0.173190 -0.010005 7C 1f0 -0.009991 0.000732 0.008363 -0.009198 -0.066435 -0.005007 7C 1f+1 -0.009812 -0.000541 0.009970 -0.013249 -0.154415 -0.010049 7C 1f-1 -0.070243 0.012788 0.054900 -0.045885 0.002163 -0.000061 7C 1f+2 0.027379 -0.003250 -0.023072 0.021527 0.119203 0.006557 7C 1f-2 -0.022347 0.004031 0.017256 -0.014713 0.009976 0.000034 7C 1f+3 -0.014903 0.003333 0.011888 -0.009043 0.026144 0.002111 7C 1f-3 0.005581 -0.003348 -0.002262 -0.002738 -0.135984 -0.008976 8C 1s -0.201853 -0.971412 -0.657874 -0.722031 0.007832 -0.042346 8C 2s 0.256182 1.232775 0.834988 0.916909 -0.010267 0.054000 8C 3s -0.231902 -1.086100 -0.736187 -0.827542 0.020046 -0.113893 8C 4s 0.092324 0.308544 0.210804 0.339215 -0.094525 0.959163 8C 5s -0.282446 -1.454888 -1.069360 -0.509765 0.177011 -0.861568 8C 1pz 0.004115 0.016195 0.011035 0.013980 0.000511 -0.002018 8C 1px 0.002813 0.011195 0.007489 0.009581 0.000138 -0.001371 8C 1py -0.007165 -0.030865 -0.020556 -0.026802 -0.000815 0.012424 8C 2pz -0.002368 0.018543 0.012906 -0.019908 0.032293 -0.336595 8C 2px -0.003502 0.009100 0.005913 -0.014071 0.018142 -0.223329 8C 2py 0.014646 0.008177 0.004361 0.056993 -0.024239 0.477717 8C 3pz 0.011190 0.090721 0.068208 -0.012266 -0.062425 0.081806 8C 3px 0.005232 0.049802 0.043538 -0.013955 -0.019937 0.059520 8C 3py -0.014208 -0.097714 -0.084491 0.061913 0.001640 -0.249461 8C 1dz2 -0.000006 0.002376 0.001326 0.002054 -0.003151 -0.004922 8C 1dxz -0.000063 0.000340 0.000085 0.001190 -0.002250 -0.002155 8C 1dyz 0.001675 0.008309 0.005774 0.004371 0.001239 -0.007795 8C 1dx2y2 -0.001455 -0.003585 -0.002414 -0.003386 -0.001042 0.001500 8C 1dxy 0.000292 0.002223 0.001397 0.000540 -0.000150 -0.001548 8C 2dz2 -0.005732 -0.025172 -0.015560 -0.020268 0.007469 0.017756 8C 2dxz 0.002140 0.002717 0.001540 0.007448 0.000488 0.057862 8C 2dyz -0.015175 -0.049489 -0.033935 -0.043364 -0.004836 -0.025650 8C 2dx2y2 -0.001122 0.000133 -0.000352 -0.014724 0.015184 -0.127274 8C 2dxy -0.007429 -0.021044 -0.013591 -0.022726 0.004464 -0.058538 8C 1f0 -0.000565 -0.005578 -0.003689 -0.003593 0.001336 -0.031806 8C 1f+1 0.013523 0.067071 0.045318 0.048909 -0.000423 0.000497 8C 1f-1 0.006743 0.033993 0.023095 0.024687 0.000642 -0.010206 8C 1f+2 -0.014618 -0.075349 -0.050835 -0.054182 0.001551 -0.034917 8C 1f-2 -0.000779 -0.007224 -0.004900 -0.003697 0.002988 -0.040944 8C 1f+3 0.007823 0.042700 0.029121 0.029297 -0.002614 0.037833 8C 1f-3 0.002776 0.011238 0.007545 0.010734 0.002591 -0.024022 9C 1s 0.950504 -0.191464 -0.743136 0.668001 0.041919 0.007414 9C 2s -1.206192 0.243013 0.943222 -0.848302 -0.053446 -0.009716 9C 3s 1.062748 -0.220570 -0.833721 0.766333 0.113967 0.019454 9C 4s -0.303759 0.089971 0.251026 -0.319482 -0.958669 -0.093066 9C 5s 1.428856 -0.269328 -1.142939 0.418458 0.864387 0.190467 9C 1pz -0.030333 0.006886 0.023729 -0.025122 0.011308 0.000785 9C 1px -0.006360 0.001423 0.004990 -0.005322 0.004781 0.000253 9C 1py -0.017960 0.004468 0.014354 -0.014728 0.002602 0.000626 9C 2pz 0.005527 -0.013586 -0.008090 0.053494 0.495602 0.025800 9C 2px 0.009750 -0.004586 -0.008616 0.015322 0.062623 0.000568 9C 2py -0.018757 -0.003363 0.010443 0.023291 0.374166 0.034081 9C 3pz -0.101037 0.013970 0.083778 0.068656 -0.240551 -0.008790 9C 3px -0.011155 0.000611 0.009324 0.019973 -0.073653 0.011098 9C 3py -0.097125 0.010590 0.076521 0.022663 -0.097074 -0.066211 9C 1dz2 -0.000041 0.000808 0.000299 -0.000508 -0.001952 0.002469 9C 1dxz -0.003597 0.001050 0.002799 -0.002660 0.001970 0.000531 9C 1dyz 0.007468 -0.001466 -0.005760 0.003238 -0.006833 -0.001604 9C 1dx2y2 0.002209 -0.000290 -0.001631 0.002612 -0.004323 0.002797 9C 1dxy 0.003364 -0.000613 -0.002593 0.002170 -0.004601 0.001047 9C 2dz2 -0.020390 0.005645 0.016434 -0.025891 -0.086812 -0.014166 9C 2dxz 0.009143 -0.001248 -0.005769 -0.003126 -0.081072 -0.010013 9C 2dyz -0.050080 0.015229 0.040127 -0.043011 -0.049506 0.002675 9C 2dx2y2 -0.012262 0.001217 0.008242 -0.002125 0.083512 -0.001467 9C 2dxy -0.017848 0.005166 0.013729 -0.012619 0.017344 0.000905 9C 1f0 -0.022398 0.003954 0.017449 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-0.220504 0.144987 0.187461 -0.071207 1.047847 30O 5s -0.047704 -0.057346 0.030272 -0.354253 -0.015291 0.540929 30O 1pz -0.001744 -0.012880 0.008397 0.008056 -0.001698 0.047471 30O 1px 0.002199 0.005097 -0.002810 -0.003690 0.004572 -0.064585 30O 1py 0.004659 0.013179 -0.008586 -0.008497 0.004260 -0.051732 30O 2pz 0.016553 0.077291 -0.049090 -0.037233 0.021323 -0.399001 30O 2px -0.016132 -0.038865 0.019659 0.015541 -0.035222 0.527225 30O 2py -0.028141 -0.089268 0.056593 0.042941 -0.030289 0.443275 30O 3pz 0.007710 0.008467 -0.006824 0.048934 0.002415 -0.146329 30O 3px -0.018347 -0.030173 0.023331 -0.171544 0.003061 0.101544 30O 3py -0.007905 -0.056040 0.048190 0.011512 -0.010993 0.184138 30O 1dz2 0.000737 0.000408 -0.000534 -0.002192 -0.000312 -0.002236 30O 1dxz 0.000351 -0.001288 0.000162 0.000798 -0.001464 0.011127 30O 1dyz -0.000658 -0.003665 0.002259 0.001773 -0.000026 0.007101 30O 1dx2y2 -0.000439 -0.005822 0.003746 0.005325 -0.000451 0.002124 30O 1dxy 0.001028 0.005120 -0.003545 -0.004379 0.000858 -0.016937 30O 2dz2 -0.000696 0.000287 0.000734 0.006212 0.003288 -0.035126 30O 2dxz 0.002796 0.009284 -0.002633 -0.001337 0.016179 -0.218064 30O 2dyz 0.006802 0.027444 -0.016487 -0.013216 0.009895 -0.166552 30O 2dx2y2 0.001983 0.025827 -0.017847 -0.022679 -0.002537 0.040540 30O 2dxy -0.007207 -0.023496 0.014385 0.013180 -0.016325 0.254011 30O 1f0 -0.000766 -0.001688 0.000976 0.001886 -0.003463 0.053405 30O 1f+1 0.000125 0.003488 -0.002432 -0.002321 -0.001441 0.015643 30O 1f-1 0.000141 -0.000795 0.000445 0.000423 -0.000819 0.006489 30O 1f+2 -0.000174 -0.001280 0.001443 0.001279 0.002267 -0.029534 30O 1f-2 0.001771 0.004092 -0.002060 -0.002775 0.006933 -0.096769 30O 1f+3 0.000184 -0.000598 0.000145 -0.000051 -0.001918 0.035104 30O 1f-3 0.000045 -0.002993 0.002597 0.002340 0.005009 -0.070388 31O 1s 0.000896 0.005256 0.003593 0.004499 0.001119 -0.015727 31O 2s 0.000087 0.000171 0.000044 0.000097 0.000168 -0.002660 31O 3s -0.013677 -0.065088 -0.041649 -0.052222 -0.022717 0.334857 31O 4s 0.047008 0.223595 0.142164 0.185660 0.069706 -1.049359 31O 5s 0.051966 0.055174 0.032758 -0.355285 0.016403 -0.542481 31O 1pz -0.002037 -0.012993 -0.008321 -0.007849 -0.001625 0.047389 31O 1px 0.002239 0.005249 0.002813 0.003678 0.004511 -0.064686 31O 1py 0.004834 0.013337 0.008432 0.008316 0.004209 -0.051914 31O 2pz 0.018174 0.077901 0.048586 0.036002 0.020813 -0.398480 31O 2px -0.016611 -0.039629 -0.019652 -0.015279 -0.034667 0.528113 31O 2py -0.029571 -0.090243 -0.055829 -0.041674 -0.029903 0.444894 31O 3pz 0.007812 0.008888 0.007263 -0.047413 0.001932 -0.146874 31O 3px -0.021280 -0.027478 -0.023310 0.173182 0.002486 0.102187 31O 3py -0.010323 -0.058153 -0.048963 -0.012548 -0.010501 0.185142 31O 1dz2 -0.000677 -0.000441 -0.000485 -0.002203 0.000305 0.002187 31O 1dxz -0.000410 0.001307 0.000176 0.000817 0.001425 -0.011136 31O 1dyz 0.000713 0.003706 0.002274 0.001669 0.000033 -0.007090 31O 1dx2y2 0.000515 0.005960 0.003736 0.005290 0.000439 -0.002134 31O 1dxy -0.001162 -0.005202 -0.003515 -0.004309 -0.000819 0.016970 31O 2dz2 0.000444 -0.000247 0.000582 0.006245 -0.003271 0.035953 31O 2dxz -0.002723 -0.009378 -0.002668 -0.001301 -0.015839 0.217838 31O 2dyz -0.007217 -0.027793 -0.016441 -0.012705 -0.009765 0.166658 31O 2dx2y2 -0.002413 -0.026390 -0.017765 -0.022465 0.002488 -0.040186 31O 2dxy 0.007755 0.023854 0.014296 0.012879 0.016034 -0.254855 31O 1f0 -0.000792 -0.001738 -0.000971 -0.001886 -0.003404 0.053524 31O 1f+1 0.000213 0.003534 0.002410 0.002300 -0.001403 0.015299 31O 1f-1 0.000123 -0.000789 -0.000434 -0.000411 -0.000778 0.006236 31O 1f+2 -0.000224 -0.001364 -0.001454 -0.001320 0.002217 -0.029323 31O 1f-2 0.001795 0.004166 0.002023 0.002728 0.006837 -0.096829 31O 1f+3 0.000151 -0.000605 -0.000169 0.000078 -0.001903 0.035460 31O 1f-3 -0.000011 -0.003043 -0.002561 -0.002335 0.004936 -0.070501 32O 1s -0.000121 -0.000065 -0.000668 -0.000125 0.000267 0.000153 32O 2s 0.000013 0.000014 0.000059 0.000015 -0.000074 -0.000053 32O 3s 0.000809 0.000048 0.006193 0.000759 -0.000686 0.000229 32O 4s -0.004266 -0.000900 -0.016149 -0.002222 0.002853 0.000042 32O 5s 0.022877 0.011973 0.015269 0.008815 -0.027758 -0.021296 32O 1pz -0.000828 0.000460 -0.000272 -0.000270 0.000227 0.000226 32O 1px 0.000351 0.000687 0.000709 -0.000101 -0.000720 -0.000690 32O 1py -0.000262 -0.000351 0.000023 0.000215 -0.000262 -0.000484 32O 2pz 0.004918 -0.003336 -0.000007 0.009699 -0.007185 0.002331 32O 2px -0.001868 -0.004253 -0.001308 0.002812 0.002809 0.006273 32O 2py 0.001616 0.002554 -0.001190 -0.000293 -0.002100 -0.002301 32O 3pz -0.008320 -0.007228 -0.001489 0.032051 -0.003392 0.007803 32O 3px 0.007969 0.004535 -0.000890 0.009169 -0.008302 -0.005084 32O 3py 0.005282 -0.001718 -0.003530 0.003455 -0.010125 -0.006654 32O 1dz2 -0.000145 -0.000214 -0.000334 0.000188 0.001093 -0.000221 32O 1dxz 0.000181 0.000267 -0.000637 0.000803 -0.001026 0.000601 32O 1dyz 0.000248 0.000363 -0.000040 -0.000042 0.000349 0.000075 32O 1dx2y2 -0.000016 -0.000062 0.000812 0.000852 -0.000084 0.000847 32O 1dxy -0.000481 0.000364 0.000126 0.000163 -0.000507 -0.001300 32O 2dz2 0.001032 0.000403 0.000301 0.002539 -0.004611 0.000013 32O 2dxz -0.000407 0.000620 0.001383 -0.004529 0.002366 -0.003177 32O 2dyz 0.000199 -0.002067 -0.000284 0.005283 -0.003211 0.001556 32O 2dx2y2 -0.000089 0.000438 -0.001911 -0.003058 0.000877 -0.002083 32O 2dxy 0.001093 -0.001551 0.000022 0.001414 0.000935 0.004206 32O 1f0 0.000109 0.000150 -0.000182 0.000761 -0.000512 -0.000218 32O 1f+1 -0.000137 0.000020 0.000062 0.000704 -0.000303 0.000489 32O 1f-1 0.000204 0.000054 -0.000223 0.000844 -0.000806 -0.000191 32O 1f+2 -0.000159 -0.000267 0.000304 -0.000504 0.000709 0.000212 32O 1f-2 -0.000161 0.000375 -0.000000 -0.000965 0.000147 -0.000966 32O 1f+3 -0.000108 0.000035 0.000391 0.000543 0.000278 0.000540 32O 1f-3 -0.000179 -0.000206 0.000073 0.000502 -0.000504 0.000038 33O 1s -0.005028 0.000905 0.004017 -0.004180 0.015788 0.001164 33O 2s -0.000202 0.000089 0.000090 -0.000123 0.002643 0.000156 33O 3s 0.063856 -0.013958 -0.048129 0.049914 -0.335268 -0.022883 33O 4s -0.219100 0.047645 0.164135 -0.177288 1.054808 0.070742 33O 5s -0.091044 0.053261 0.039774 0.316162 0.536182 0.004361 33O 1pz 0.014559 -0.004953 -0.010616 0.008557 -0.061350 -0.004579 33O 1px -0.009922 0.002400 0.007062 -0.006298 0.072570 0.004090 33O 1py 0.007502 -0.000252 -0.005632 0.003988 -0.008358 0.000865 33O 2pz -0.099246 0.031400 0.070435 -0.044535 0.524070 0.033280 33O 2px 0.064872 -0.019944 -0.043069 0.029112 -0.595309 -0.035331 33O 2py -0.042101 0.005606 0.032102 -0.019368 0.079087 0.000400 33O 3pz -0.100931 0.023415 0.078108 -0.008348 0.224504 0.010437 33O 3px 0.018141 -0.020599 -0.001252 -0.173480 -0.139080 0.004451 33O 3py -0.018764 0.003385 0.012834 -0.051767 0.081364 0.004408 33O 1dz2 0.006570 -0.000407 -0.004859 0.004750 -0.004509 -0.000647 33O 1dxz -0.005469 0.001293 0.004114 -0.003800 0.019382 0.000724 33O 1dyz 0.000631 -0.000096 -0.000422 -0.000109 0.001545 0.000479 33O 1dx2y2 -0.001510 0.000924 0.002066 -0.002440 -0.005693 -0.001141 33O 1dxy -0.003536 0.000504 0.002675 -0.004351 0.008101 0.000681 33O 2dz2 -0.032507 0.004343 0.024708 -0.021789 0.052040 0.003543 33O 2dxz 0.031362 -0.010378 -0.021205 0.014876 -0.326832 -0.019683 33O 2dyz -0.012912 0.002585 0.009441 -0.006791 0.024376 0.000528 33O 2dx2y2 0.002536 0.000493 -0.006126 0.009528 0.172807 0.012919 33O 2dxy 0.014512 -0.002428 -0.010882 0.014548 -0.061374 -0.004183 33O 1f0 -0.003117 0.000309 0.002870 -0.002294 -0.044449 -0.003488 33O 1f+1 0.002794 -0.000663 -0.001999 0.001922 -0.068596 -0.004099 33O 1f-1 -0.002495 0.000857 0.002237 -0.002359 -0.002986 -0.000129 33O 1f+2 -0.001416 0.001562 0.000485 -0.001006 0.100061 0.006972 33O 1f-2 0.003627 -0.000729 -0.002617 0.002369 -0.020254 -0.001767 33O 1f+3 -0.000646 0.000311 0.000106 -0.000642 0.043267 0.002828 33O 1f-3 -0.003759 0.000354 0.002794 -0.002114 -0.020860 -0.001599 34O 1s 0.000880 0.005174 0.003547 0.004431 0.001030 -0.015823 34O 2s 0.000098 0.000206 0.000071 0.000141 0.000189 -0.002642 34O 3s -0.013948 -0.065731 -0.042331 -0.053462 -0.022309 0.335981 34O 4s 0.048329 0.226017 0.144043 0.189023 0.069083 -1.057818 34O 5s 0.046526 0.090108 0.062772 -0.301001 0.031661 -0.534564 34O 1pz 0.000292 -0.005412 -0.003891 -0.002990 0.001579 -0.003566 34O 1px -0.004670 -0.016770 -0.010478 -0.011139 -0.006059 0.093455 34O 1py 0.003498 0.008435 0.005364 0.005115 0.002237 -0.019343 34O 2pz 0.001690 0.027963 0.021033 0.014393 -0.005359 0.020823 34O 2px 0.034097 0.110936 0.067346 0.056619 0.051087 -0.778136 34O 2py -0.019800 -0.058654 -0.038059 -0.029726 -0.014120 0.178173 34O 3pz 0.000723 0.008642 -0.003113 0.066815 -0.002804 -0.048085 34O 3px 0.031678 0.066967 0.049155 -0.135733 0.006748 -0.234160 34O 3py -0.012935 -0.083053 -0.058238 -0.094935 -0.003392 0.134326 34O 1dz2 -0.000379 0.002508 0.000765 0.001144 0.001334 -0.007756 34O 1dxz -0.000532 -0.002530 -0.001557 -0.003347 -0.000085 0.002407 34O 1dyz -0.000165 -0.002399 -0.001422 -0.003256 -0.000712 0.006553 34O 1dx2y2 -0.000831 -0.001487 -0.000774 -0.000714 -0.000538 0.016289 34O 1dxy 0.001507 0.008365 0.005810 0.006876 0.000386 -0.010914 34O 2dz2 -0.003623 -0.017742 -0.008386 -0.007275 -0.013773 0.180540 34O 2dxz 0.001919 0.013131 0.008699 0.014456 -0.001176 0.013420 34O 2dyz -0.000538 0.001547 0.000746 0.005022 0.002218 -0.025915 34O 2dx2y2 0.007429 0.012269 0.005164 0.002248 0.019087 -0.300238 34O 2dxy -0.009428 -0.043301 -0.029194 -0.030957 -0.008430 0.143190 34O 1f0 0.000164 0.002403 0.001306 0.001108 0.000462 -0.010169 34O 1f+1 -0.001137 -0.002481 -0.001226 -0.002166 -0.005326 0.078949 34O 1f-1 0.001252 0.002934 0.001948 0.002262 0.001112 -0.015652 34O 1f+2 -0.000177 0.000564 0.000388 0.000114 0.000016 0.005341 34O 1f-2 -0.000814 -0.004576 -0.003080 -0.003434 0.000851 -0.014647 34O 1f+3 -0.000563 0.001970 0.002126 0.001333 -0.007072 0.093418 34O 1f-3 0.000740 0.003356 0.002131 0.002519 0.003979 -0.062756 35O 1s -0.005148 0.000835 0.004138 -0.004115 0.015716 0.001083 35O 2s -0.000171 0.000092 0.000054 -0.000091 0.002645 0.000176 35O 3s 0.064072 -0.013197 -0.048081 0.047583 -0.334319 -0.022499 35O 4s -0.220526 0.045512 0.165214 -0.170458 1.048489 0.069225 35O 5s -0.065500 0.043337 -0.002475 0.361915 0.539654 0.023387 35O 1pz 0.007987 -0.003023 -0.005909 0.004560 -0.010928 -0.001431 35O 1px 0.011924 -0.004391 -0.008112 0.007123 -0.085346 -0.006210 35O 1py 0.012423 -0.001789 -0.009285 0.006932 -0.040651 -0.001222 35O 2pz -0.053238 0.016665 0.038947 -0.023831 0.107176 0.008200 35O 2px -0.084610 0.030062 0.053206 -0.030665 0.708700 0.047489 35O 2py -0.074541 0.016597 0.053181 -0.030540 0.344433 0.017689 35O 3pz -0.034787 -0.000191 0.041189 -0.092595 0.103962 0.006815 35O 3px -0.058057 0.025037 0.031219 0.153950 0.192111 0.005567 35O 3py -0.008447 0.007129 -0.000367 0.023010 0.137798 0.002142 35O 1dz2 -0.001490 0.001044 0.001562 -0.001470 0.012350 0.000022 35O 1dxz 0.007528 -0.001043 -0.005840 0.006185 -0.009783 -0.000621 35O 1dyz 0.001660 -0.000705 -0.001385 -0.000200 0.001396 0.000709 35O 1dx2y2 0.000597 0.000224 -0.000069 -0.000970 -0.007026 -0.000736 35O 1dxy 0.003406 -0.000284 -0.001721 0.002220 -0.012924 -0.001122 35O 2dz2 0.007533 -0.005484 -0.004649 0.001868 -0.190231 -0.010971 35O 2dxz -0.034153 0.005967 0.026102 -0.023768 0.085846 0.005145 35O 2dyz -0.015847 0.004368 0.011901 -0.006016 0.020607 -0.000156 35O 2dx2y2 -0.005881 0.003184 0.001356 0.005390 0.193486 0.013388 35O 2dxy -0.023506 0.006441 0.012826 -0.009116 0.246917 0.016737 35O 1f0 0.001436 0.000278 -0.001001 0.000573 -0.022579 -0.001207 35O 1f+1 -0.002926 -0.000255 0.002862 -0.002133 -0.075845 -0.005517 35O 1f-1 0.001923 -0.000547 -0.000792 0.000617 -0.039226 -0.003099 35O 1f+2 0.000927 0.000120 -0.000834 0.000966 0.025541 0.001434 35O 1f-2 -0.004290 0.001115 0.003399 -0.003088 0.015053 0.000966 35O 1f+3 0.002141 -0.000516 -0.001405 0.001166 -0.026698 -0.001358 35O 1f-3 0.002328 -0.001383 -0.001087 0.001621 -0.100427 -0.006958 732 733 734 735 736 737 23.43028 23.47562 43.57111 43.59444 43.86637 43.87029 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000456 0.000014 -0.000288 -0.000696 -0.000093 0.000020 0Cu 2s 0.002632 0.000017 -0.000651 -0.002228 -0.000238 0.000058 0Cu 3s 0.010552 0.000218 -0.005081 -0.013415 -0.001688 0.000374 0Cu 4s -0.039647 -0.000284 0.011947 0.032138 0.004015 -0.000860 0Cu 5s 0.445704 -0.002404 0.279361 -0.003656 -0.025093 0.010339 0Cu 6s -0.002515 -0.000091 -0.084949 -0.022376 0.023202 -0.004000 0Cu 1pz 0.000124 -0.000012 -0.000151 0.000098 -0.000065 -0.000144 0Cu 1px -0.000363 -0.000020 0.000492 -0.000214 0.000013 -0.000079 0Cu 1py 0.000051 0.000021 -0.000048 0.000109 0.000011 0.000108 0Cu 2pz -0.000362 0.000049 0.000725 -0.000448 0.000376 0.001606 0Cu 2px 0.001032 0.000101 -0.002409 0.001000 -0.000233 0.000667 0Cu 2py -0.000363 -0.000094 0.000151 -0.000489 0.000895 -0.000533 0Cu 3pz -0.001216 -0.000221 -0.003448 0.002106 -0.001595 -0.010523 0Cu 3px 0.003856 -0.000419 0.011467 -0.005447 0.001878 -0.003724 0Cu 3py 0.002204 0.000290 0.000723 0.000883 -0.008446 0.001814 0Cu 1dz2 0.000788 -0.001640 -0.000960 -0.000231 -0.000038 0.000210 0Cu 1dxz 0.001047 0.000321 -0.001291 0.000009 -0.000147 -0.000478 0Cu 1dyz 0.000234 -0.004625 -0.000322 -0.000116 0.000223 -0.000298 0Cu 1dx2y2 -0.001436 -0.000411 0.001836 0.000082 0.000415 -0.000063 0Cu 1dxy -0.000735 -0.001759 0.001002 0.000110 -0.000665 -0.000185 0Cu 2dz2 -0.004224 0.003938 0.002886 0.002624 0.000075 -0.000686 0Cu 2dxz -0.005586 -0.000747 0.003816 0.002330 0.000394 0.001480 0Cu 2dyz -0.001275 0.011415 0.001000 0.000983 -0.000681 0.000907 0Cu 2dx2y2 0.007855 0.000853 -0.005421 -0.003775 -0.001225 0.000164 0Cu 2dxy 0.003702 0.004268 -0.003112 -0.001820 0.002204 0.000610 0Cu 3dz2 0.021369 0.003361 -0.003068 -0.024512 -0.000423 -0.001679 0Cu 3dxz 0.027634 -0.000827 -0.001994 -0.030583 -0.000262 0.000181 0Cu 3dyz 0.006686 0.006568 -0.001635 -0.007651 -0.000203 -0.004542 0Cu 3dx2y2 -0.039669 0.002247 0.003014 0.045651 0.000872 0.000696 0Cu 3dxy -0.017303 0.003191 0.003681 0.019057 -0.001195 -0.002149 0Cu 4pz 0.027026 0.004560 0.070359 -0.014430 0.002420 -0.048691 0Cu 4px -0.082508 0.004123 -0.224031 0.039199 0.006421 -0.018288 0Cu 4py -0.017561 -0.003253 -0.034500 -0.002162 -0.064101 -0.010445 0Cu 4dz2 0.122061 0.063902 0.171948 -0.233321 0.003892 0.067731 0Cu 4dxz 0.183333 -0.015620 0.233458 -0.307810 -0.012466 -0.075375 0Cu 4dyz 0.021699 0.189053 0.047497 -0.064759 0.029847 0.047554 0Cu 4dx2y2 -0.280916 0.023140 -0.322594 0.446373 0.032098 -0.031563 0Cu 4dxy -0.088376 0.071276 -0.106160 0.176471 -0.070776 0.012681 0Cu 1f0 0.000198 0.000475 -0.000850 0.000522 0.000385 -0.000129 0Cu 1f+1 -0.000165 -0.000639 0.000582 -0.000346 0.000171 0.000530 0Cu 1f-1 0.000018 0.000747 0.000022 -0.000076 0.000683 0.000619 0Cu 1f+2 -0.000219 0.000405 0.001166 -0.000793 0.000108 -0.001031 0Cu 1f-2 -0.000099 -0.001465 0.000329 -0.000250 0.000817 -0.000175 0Cu 1f+3 -0.000272 0.000159 0.001274 -0.000856 -0.000440 0.000555 0Cu 1f-3 -0.000120 0.000867 0.000549 -0.000340 0.000663 -0.000051 1Cu 1s 0.000447 0.000003 -0.000280 0.000700 -0.000096 0.000027 1Cu 2s 0.002611 -0.000006 -0.000622 0.002240 -0.000247 0.000083 1Cu 3s 0.010397 0.000035 -0.004913 0.013484 -0.001741 0.000514 1Cu 4s -0.039316 0.000075 0.011545 -0.032312 0.004153 -0.001185 1Cu 5s 0.443654 -0.004214 0.279518 -0.000167 -0.025385 0.011087 1Cu 6s -0.003168 0.000380 -0.084253 0.024062 0.023666 -0.004128 1Cu 1pz -0.000113 0.000013 0.000154 0.000098 0.000069 0.000133 1Cu 1px 0.000364 0.000028 -0.000494 -0.000204 -0.000008 0.000077 1Cu 1py -0.000046 -0.000018 0.000049 0.000110 -0.000021 -0.000118 1Cu 2pz 0.000315 -0.000055 -0.000735 -0.000446 -0.000398 -0.001573 1Cu 2px -0.001039 -0.000139 0.002418 0.000953 0.000213 -0.000662 1Cu 2py 0.000341 0.000083 -0.000157 -0.000498 -0.000862 0.000581 1Cu 3pz 0.001330 0.000216 0.003480 0.002077 0.001665 0.010518 1Cu 3px -0.003823 0.000536 -0.011511 -0.005275 -0.001833 0.003753 1Cu 3py -0.002182 -0.000278 -0.000713 0.000926 0.008434 -0.001907 1Cu 1dz2 0.000776 -0.001638 -0.000928 0.000247 -0.000034 0.000226 1Cu 1dxz 0.001043 0.000323 -0.001296 0.000013 -0.000160 -0.000455 1Cu 1dyz 0.000200 -0.004643 -0.000298 0.000111 0.000228 -0.000298 1Cu 1dx2y2 -0.001434 -0.000424 0.001814 -0.000106 0.000420 -0.000090 1Cu 1dxy -0.000761 -0.001776 0.001017 -0.000120 -0.000654 -0.000190 1Cu 2dz2 -0.004180 0.003937 0.002732 -0.002683 0.000065 -0.000768 1Cu 2dxz -0.005579 -0.000776 0.003802 -0.002414 0.000448 0.001375 1Cu 2dyz -0.001155 0.011523 0.000864 -0.000970 -0.000719 0.000905 1Cu 2dx2y2 0.007850 0.000914 -0.005300 0.003863 -0.001267 0.000305 1Cu 2dxy 0.003782 0.004345 -0.003161 0.001857 0.002167 0.000639 1Cu 3dz2 0.021252 0.003321 -0.002477 0.024466 -0.000454 -0.001450 1Cu 3dxz 0.027560 -0.000705 -0.001662 0.030744 -0.000441 0.000377 1Cu 3dyz 0.006408 0.005985 -0.001002 0.007430 -0.000103 -0.004608 1Cu 3dx2y2 -0.039591 0.002158 0.002432 -0.045661 0.001095 0.000294 1Cu 3dxy -0.017427 0.002926 0.003715 -0.019188 -0.001145 -0.002272 1Cu 4pz -0.027231 -0.004128 -0.070566 -0.013557 -0.002360 0.051774 1Cu 4px 0.082099 -0.004788 0.224245 0.036357 -0.007076 0.019042 1Cu 4py 0.018025 0.003469 0.034386 -0.002539 0.067332 0.010671 1Cu 4dz2 0.121896 0.064938 0.175229 0.233675 0.003589 0.067738 1Cu 4dxz 0.183940 -0.014452 0.236553 0.305219 -0.013465 -0.076192 1Cu 4dyz 0.020484 0.188604 0.052102 0.071981 0.029966 0.047154 1Cu 4dx2y2 -0.281555 0.021970 -0.326166 -0.441062 0.033566 -0.032171 1Cu 4dxy -0.089410 0.070455 -0.106854 -0.173163 -0.070648 0.011973 1Cu 1f0 -0.000187 -0.000473 0.000857 0.000519 -0.000378 0.000115 1Cu 1f+1 0.000166 0.000641 -0.000574 -0.000337 -0.000172 -0.000519 1Cu 1f-1 0.000001 -0.000739 -0.000020 -0.000064 -0.000669 -0.000622 1Cu 1f+2 0.000221 -0.000406 -0.001176 -0.000785 -0.000107 0.001025 1Cu 1f-2 0.000097 0.001465 -0.000341 -0.000272 -0.000801 0.000164 1Cu 1f+3 0.000270 -0.000155 -0.001269 -0.000830 0.000428 -0.000529 1Cu 1f-3 0.000128 -0.000863 -0.000553 -0.000328 -0.000652 0.000051 2C 1s 0.028023 0.040616 0.001312 -0.000293 0.000158 0.000277 2C 2s -0.035724 -0.052694 -0.002596 0.000571 -0.000313 -0.000557 2C 3s 0.088137 0.130794 0.007882 0.000447 -0.000053 0.001443 2C 4s -0.721754 -0.881565 0.006423 -0.006644 0.008889 0.005176 2C 5s 0.686726 0.219406 -0.162984 0.021122 -0.053750 -0.095487 2C 1pz -0.006789 -0.002585 0.003316 -0.000696 0.000066 0.001276 2C 1px -0.002399 -0.001703 0.001264 0.000566 0.000796 -0.000985 2C 1py -0.001584 0.000777 0.001397 0.000038 0.000521 -0.000001 2C 2pz -0.373495 -0.434921 -0.006707 0.008567 0.015028 0.006911 2C 2px -0.057443 -0.065973 -0.000905 -0.016433 -0.028051 -0.015713 2C 2py -0.276622 -0.320743 -0.000258 -0.002453 -0.004726 0.000941 2C 3pz 0.187736 0.065436 -0.018237 0.036733 0.000960 0.015753 2C 3px 0.056794 0.031332 -0.002999 -0.101808 -0.048733 -0.105193 2C 3py 0.064165 0.000796 -0.019161 -0.020369 -0.014778 -0.036395 2C 1dz2 -0.001689 -0.002738 -0.000326 -0.002216 -0.001393 -0.002315 2C 1dxz 0.001605 0.000261 -0.000554 0.003317 0.002404 0.003593 2C 1dyz -0.005526 -0.007844 0.000463 0.000547 0.000614 0.001293 2C 1dx2y2 -0.003468 -0.000702 0.001338 0.000770 0.000610 0.001887 2C 1dxy -0.003524 -0.003086 0.000793 0.000579 0.001269 0.000028 2C 2dz2 -0.067049 -0.081005 0.003289 0.014900 0.010643 0.016287 2C 2dxz -0.056885 -0.063542 0.004859 -0.023399 -0.015197 -0.022434 2C 2dyz -0.044668 -0.056147 -0.003153 0.001496 -0.000006 0.000393 2C 2dx2y2 0.059642 0.063811 -0.006011 -0.000997 -0.004668 -0.004918 2C 2dxy 0.010887 0.009300 -0.004909 -0.014900 -0.006255 -0.014824 2C 1f0 0.009117 0.007014 0.000884 0.001247 -0.001432 -0.000941 2C 1f+1 0.016593 0.013016 0.000739 -0.001195 0.001675 0.001284 2C 1f-1 0.040359 0.038291 0.000388 -0.000251 0.000005 -0.000457 2C 1f+2 -0.026272 -0.023569 -0.000546 -0.000853 0.000455 0.000214 2C 1f-2 0.009475 0.009077 0.000136 -0.001391 0.001297 0.002006 2C 1f+3 0.008887 0.008992 -0.000183 -0.000172 0.000607 0.001437 2C 1f-3 0.005366 0.003215 0.000559 -0.000306 0.000068 0.000217 3C 1s 0.028286 -0.041163 0.001165 0.000338 -0.000073 -0.000094 3C 2s -0.036097 0.053379 -0.002304 -0.000658 0.000141 0.000191 3C 3s 0.086691 -0.131885 0.007446 -0.000153 -0.001988 -0.000002 3C 4s -0.704691 0.895275 0.004939 0.004381 0.014807 -0.004977 3C 5s 0.674343 -0.227337 -0.139790 0.000511 -0.042351 0.086351 3C 1pz -0.001373 -0.000652 0.001217 -0.000111 -0.000377 -0.000651 3C 1px -0.000848 -0.000865 0.000376 0.000745 0.001273 0.000494 3C 1py 0.007181 -0.003419 -0.003481 -0.000138 -0.000007 0.000286 3C 2pz -0.241493 0.289994 -0.000353 0.005634 -0.001775 0.010942 3C 2px -0.159677 0.194485 0.001542 -0.017456 0.017370 -0.029543 3C 2py 0.354322 -0.430598 0.009291 0.000631 -0.000962 -0.001169 3C 3pz 0.055367 -0.000105 -0.014954 0.029940 -0.039619 0.023121 3C 3px 0.039345 0.002640 -0.011156 -0.102134 0.100770 -0.039256 3C 3py -0.189581 0.077428 0.009810 -0.021270 0.025620 -0.028323 3C 1dz2 0.003738 -0.002751 -0.000578 0.000120 -0.000749 -0.000302 3C 1dxz 0.001558 0.000294 -0.000731 0.000177 0.000650 0.000567 3C 1dyz 0.006101 -0.007999 -0.000771 0.001252 -0.001716 0.001296 3C 1dx2y2 -0.001216 -0.001161 0.001000 0.001410 -0.001312 0.001077 3C 1dxy 0.001267 -0.002740 0.000296 -0.003545 0.004243 -0.002464 3C 2dz2 -0.009418 0.005841 0.004593 0.007533 -0.006525 0.002392 3C 2dxz -0.043029 0.048586 0.002685 -0.010516 0.009407 -0.003540 3C 2dyz 0.025932 -0.036882 0.005560 -0.007464 0.009535 -0.004308 3C 2dx2y2 0.091265 -0.108202 -0.007518 -0.014189 0.012165 -0.007775 3C 2dxy 0.044098 -0.055611 -0.000968 0.023702 -0.025437 0.017605 3C 1f0 -0.021125 0.022185 0.000117 -0.000070 0.000530 0.000169 3C 1f+1 0.000294 0.001269 0.000444 0.000376 -0.000191 -0.000323 3C 1f-1 -0.007103 0.007690 0.000114 0.000103 -0.000941 0.000719 3C 1f+2 -0.023280 0.022953 -0.000265 -0.001652 -0.001762 0.001396 3C 1f-2 -0.028293 0.026904 -0.000460 0.000521 0.000797 -0.000258 3C 1f+3 0.025852 -0.023559 0.000649 -0.001442 -0.000677 0.001483 3C 1f-3 -0.017130 0.014213 -0.000689 -0.000974 -0.001780 0.001513 4C 1s -0.710053 -0.694971 0.003908 -0.001095 0.000655 0.000810 4C 2s 0.955958 0.937104 -0.008654 0.002300 -0.001408 -0.001749 4C 3s -1.016794 -0.984739 0.003280 -0.017598 0.005256 0.004906 4C 4s 0.058193 -0.056105 0.030527 0.068735 -0.018524 -0.013040 4C 5s -0.840432 -1.333799 -0.212027 0.024666 -0.006845 -0.053389 4C 1pz -0.010404 -0.007635 0.000695 0.002308 0.008017 0.010868 4C 1px -0.001926 -0.001134 0.003547 -0.011514 -0.024549 -0.032895 4C 1py -0.009691 -0.008640 0.001335 -0.002832 -0.004749 -0.006045 4C 2pz -0.841253 -0.912832 0.035480 0.090963 0.141443 0.195439 4C 2px -0.154590 -0.174190 0.016639 -0.241015 -0.425925 -0.589070 4C 2py -0.554823 -0.600971 0.030936 -0.041021 -0.082288 -0.115319 4C 3pz 0.254492 -0.454484 -0.177437 -0.115144 -0.104022 -0.184816 4C 3px 0.047442 -0.088764 -0.037469 0.420637 0.180649 0.249157 4C 3py 0.186728 -0.306359 -0.123714 0.100153 0.007574 -0.010215 4C 1dz2 0.022596 0.021326 -0.004290 0.006490 0.013875 0.019255 4C 1dxz 0.079966 0.074053 -0.005807 -0.010441 -0.024170 -0.033405 4C 1dyz -0.061082 -0.056311 0.002628 0.000362 0.000949 0.001454 4C 1dx2y2 -0.131232 -0.122861 0.010465 -0.000799 -0.000490 -0.000397 4C 1dxy -0.080814 -0.075176 0.006051 -0.007910 -0.017181 -0.024043 4C 2dz2 0.259678 0.297515 -0.004549 0.063473 0.098301 0.129744 4C 2dxz 0.255881 0.310184 0.002945 -0.118115 -0.172600 -0.229903 4C 2dyz 0.177047 0.183710 0.000452 0.002443 -0.003023 -0.000119 4C 2dx2y2 -0.357130 -0.434916 0.007868 0.001746 -0.009866 -0.008519 4C 2dxy -0.103259 -0.138674 0.009937 -0.082662 -0.125088 -0.176084 4C 1f0 0.045456 0.046974 -0.000888 -0.002988 0.003958 0.001771 4C 1f+1 0.104212 0.108478 -0.000016 -0.001814 -0.006370 -0.005611 4C 1f-1 -0.003856 -0.006993 -0.000354 0.004006 0.008808 0.013849 4C 1f+2 -0.080482 -0.082275 0.000303 0.010233 0.010548 0.016397 4C 1f-2 -0.007441 -0.008962 0.001152 -0.005214 -0.014388 -0.021643 4C 1f+3 -0.017561 -0.018923 0.000258 0.008166 0.010827 0.010920 4C 1f-3 0.092708 0.096774 -0.000766 0.007626 0.016444 0.020909 5C 1s -0.697088 0.711637 0.003731 0.000756 0.000373 -0.000175 5C 2s 0.938492 -0.959575 -0.008276 -0.001581 -0.000804 0.000375 5C 3s -0.996327 1.007454 -0.000116 0.012777 0.002793 -0.007738 5C 4s 0.047180 0.062058 0.045201 -0.050463 -0.010002 0.039518 5C 5s -0.838848 1.349997 -0.181096 -0.021383 0.018566 0.042688 5C 1pz -0.008853 0.008042 0.001873 0.004116 -0.010607 0.007584 5C 1px -0.004566 0.004245 -0.001982 -0.010223 0.033207 -0.024581 5C 1py 0.010029 -0.007763 -0.001723 -0.002544 0.006577 -0.004602 5C 2pz -0.478932 0.544758 0.025376 0.071256 -0.181687 0.144676 5C 2px -0.332303 0.361626 0.010051 -0.249042 0.577872 -0.438702 5C 2py 0.814144 -0.922711 -0.041936 -0.040189 0.109838 -0.092130 5C 3pz 0.158590 0.266908 -0.087221 -0.132446 0.079505 -0.009755 5C 3px 0.095099 0.173530 -0.045580 0.404011 -0.276934 0.222887 5C 3py -0.242298 -0.450039 0.146030 0.093976 -0.041641 -0.048091 5C 1dz2 0.093432 -0.090316 -0.006057 0.003835 -0.011769 0.008539 5C 1dxz 0.074770 -0.073403 -0.007209 -0.005468 0.016217 -0.012208 5C 1dyz 0.090985 -0.088358 -0.004995 -0.004636 0.014487 -0.010792 5C 1dx2y2 -0.101830 0.098935 0.008744 -0.006517 0.020588 -0.014505 5C 1dxy -0.017242 0.017191 0.003354 0.009963 -0.031074 0.023661 5C 2dz2 0.125228 -0.173270 -0.004638 0.042593 -0.082359 0.055377 5C 2dxz 0.249858 -0.313039 -0.005514 -0.052547 0.114557 -0.085781 5C 2dyz -0.075507 0.064890 -0.008496 -0.050809 0.107190 -0.086457 5C 2dx2y2 -0.406560 0.502545 0.003036 -0.076048 0.143937 -0.106697 5C 2dxy -0.201288 0.244994 0.006097 0.107909 -0.213814 0.168932 5C 1f0 0.053461 -0.060531 -0.000442 -0.006907 0.013373 -0.013376 5C 1f+1 0.073398 -0.079253 -0.000526 0.008665 -0.015464 0.013741 5C 1f-1 -0.004209 0.004145 -0.000413 -0.003062 0.011643 -0.007099 5C 1f+2 0.004691 -0.007081 -0.000369 0.003257 0.000809 0.000902 5C 1f-2 -0.064730 0.068971 0.001006 0.008806 -0.028030 0.020570 5C 1f+3 0.078351 -0.083377 -0.001105 0.007472 -0.007344 0.002317 5C 1f-3 -0.094003 0.101910 0.000134 -0.001227 0.008380 -0.006209 6C 1s -0.695504 0.712255 0.003777 -0.000675 0.000771 -0.000345 6C 2s 0.936360 -0.960407 -0.008370 0.001415 -0.001659 0.000739 6C 3s -0.993845 1.008369 0.000592 -0.013543 0.003321 -0.008169 6C 4s 0.045764 0.061933 0.042546 0.057372 -0.003807 0.038131 6C 5s -0.836723 1.350964 -0.181156 0.031106 0.016548 0.042683 6C 1pz 0.008889 -0.008078 -0.001890 0.004181 0.010445 -0.007435 6C 1px 0.004468 -0.004130 0.001924 -0.010420 -0.033183 0.024433 6C 1py -0.010005 0.007815 0.001776 -0.002620 -0.006447 0.004556 6C 2pz 0.478370 -0.545340 -0.023547 0.069924 0.177337 -0.141291 6C 2px 0.331226 -0.362464 -0.014512 -0.250989 -0.578288 0.434534 6C 2py -0.812639 0.923088 0.040446 -0.038843 -0.105781 0.089984 6C 3pz -0.157977 -0.266521 0.087445 -0.140942 -0.075451 0.004359 6C 3px -0.094288 -0.173972 0.048119 0.399040 0.277922 -0.223506 6C 3py 0.241470 0.450421 -0.146960 0.108158 0.034861 0.052989 6C 1dz2 0.093536 -0.090662 -0.006126 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-0.004104 -0.021870 -0.022850 -0.003921 -0.012705 32O 2px 0.001435 -0.000598 0.051485 0.057465 0.011228 0.001768 32O 2py 0.004056 -0.000759 -0.101852 -0.092803 -0.017165 -0.006817 32O 3pz -0.030810 -0.000975 -0.050308 -0.053211 -0.000755 0.006277 32O 3px 0.070787 -0.000967 0.151883 0.145808 0.002060 0.010314 32O 3py -0.007632 -0.003102 0.044316 0.024314 -0.007855 -0.009561 32O 1dz2 0.001250 -0.000798 0.006056 0.005770 0.000854 0.000455 32O 1dxz 0.001977 0.000239 0.006515 0.006315 0.000574 0.000574 32O 1dyz 0.000700 -0.001135 0.001982 0.001777 0.000029 -0.001190 32O 1dx2y2 -0.003097 -0.000192 -0.005538 -0.005059 -0.000252 -0.000452 32O 1dxy -0.001256 -0.000550 -0.005881 -0.005155 -0.000729 -0.000749 32O 2dz2 -0.004660 0.000776 -0.047498 -0.045165 -0.006559 -0.003418 32O 2dxz -0.005879 -0.000053 -0.039005 -0.037631 -0.004872 -0.004126 32O 2dyz -0.002605 0.000342 -0.013894 -0.012909 -0.000304 0.001227 32O 2dx2y2 0.008595 0.000784 0.013193 0.012870 0.000840 0.001169 32O 2dxy 0.004397 0.000712 0.043198 0.039994 0.003686 0.003806 32O 1f0 0.000363 -0.000637 -0.017951 -0.016037 -0.001967 -0.000506 32O 1f+1 -0.000545 -0.000478 0.011172 0.009999 0.001139 0.001049 32O 1f-1 -0.000753 -0.000380 -0.022636 -0.021158 -0.001897 -0.001609 32O 1f+2 -0.000682 0.000128 0.011797 0.010226 0.001378 0.000556 32O 1f-2 -0.000530 0.000450 -0.012030 -0.011386 -0.001387 -0.000110 32O 1f+3 -0.000678 -0.000180 0.002941 0.002345 0.000359 0.000518 32O 1f-3 -0.000341 -0.000422 0.007724 0.006784 0.000286 -0.000120 33O 1s 0.011894 0.010511 0.097136 -0.223421 0.425553 0.568230 33O 2s 0.001788 0.001801 -0.119217 0.274394 -0.526226 -0.702725 33O 3s -0.244363 -0.227157 0.116819 -0.278155 0.560438 0.748963 33O 4s 0.785861 0.708862 -0.140659 0.392244 -0.833009 -1.111773 33O 5s 0.093098 0.710889 0.093045 0.025026 0.309313 0.401176 33O 1pz -0.044742 -0.042540 0.005579 -0.010487 0.013298 0.018148 33O 1px 0.048464 0.051222 -0.008868 0.012728 -0.019473 -0.025558 33O 1py -0.008471 -0.005844 0.000164 -0.002096 0.001018 0.000319 33O 2pz 0.361261 0.373980 -0.022731 0.086301 -0.109041 -0.145779 33O 2px -0.400013 -0.422507 0.036003 -0.101138 0.155551 0.208489 33O 2py 0.060968 0.059104 -0.001007 0.015025 -0.004069 -0.005363 33O 3pz 0.178179 0.201188 0.037600 -0.123091 -0.030475 -0.044179 33O 3px -0.058943 -0.197799 -0.082935 -0.038608 0.035607 0.044993 33O 3py 0.077403 0.037000 -0.006382 -0.098724 -0.008014 -0.008318 33O 1dz2 -0.001053 -0.002963 -0.000126 -0.000076 -0.000474 -0.002839 33O 1dxz 0.014948 0.013810 0.000448 -0.000038 -0.003932 -0.008738 33O 1dyz 0.002767 0.002204 -0.001033 0.001334 -0.005126 -0.006174 33O 1dx2y2 -0.006372 -0.003896 -0.001067 0.000860 0.004529 0.001955 33O 1dxy 0.004717 0.006111 -0.000706 0.001057 -0.003994 -0.003316 33O 2dz2 0.030044 0.037746 -0.000183 0.002097 0.002876 0.005321 33O 2dxz -0.230317 -0.230432 0.003240 -0.021593 0.046862 0.071356 33O 2dyz 0.010661 0.015675 0.001912 -0.001745 0.012036 0.016433 33O 2dx2y2 0.125867 0.119978 -0.000275 0.011448 -0.035387 -0.038603 33O 2dxy -0.040770 -0.045283 0.002144 -0.004811 0.013966 0.012219 33O 1f0 -0.031326 -0.030284 0.000973 -0.002218 0.004591 0.004986 33O 1f+1 -0.048342 -0.048240 0.001588 -0.003692 0.005000 0.006812 33O 1f-1 -0.001489 -0.001686 -0.001360 -0.002187 0.001632 0.001958 33O 1f+2 0.070450 0.069117 -0.002680 0.004731 -0.007300 -0.010561 33O 1f-2 -0.014200 -0.015036 0.001055 -0.000647 0.000643 0.000232 33O 1f+3 0.030746 0.029371 -0.001772 0.001008 -0.003090 -0.004018 33O 1f-3 -0.014349 -0.014563 -0.000561 -0.002525 0.003029 0.004154 34O 1s 0.011689 -0.010781 0.106173 0.225651 0.575767 -0.419404 34O 2s 0.001731 -0.001833 -0.130315 -0.277143 -0.712012 0.518696 34O 3s -0.239496 0.232655 0.128175 0.280757 0.758726 -0.553002 34O 4s 0.771355 -0.727169 -0.156833 -0.395270 -1.126832 0.822516 34O 5s 0.088380 -0.716444 0.081962 -0.011806 0.409554 -0.303689 34O 1pz 0.000385 -0.002557 -0.001466 -0.000040 -0.003128 0.002002 34O 1px -0.062593 0.066790 0.010904 0.016432 0.031460 -0.022786 34O 1py 0.016526 -0.013340 -0.001295 -0.003698 -0.003834 0.002153 34O 2pz -0.008753 0.012297 0.006258 0.001675 0.024566 -0.019921 34O 2px 0.514761 -0.564350 -0.048163 -0.130575 -0.254145 0.184975 34O 2py -0.127019 0.130984 0.006411 0.029767 0.029236 -0.020782 34O 3pz 0.062570 -0.003786 -0.016172 0.088106 0.004617 0.005384 34O 3px 0.151938 -0.278256 0.076398 0.032347 -0.075387 0.036436 34O 3py -0.120479 0.087631 -0.002817 -0.130147 0.022310 -0.007628 34O 1dz2 0.005958 -0.005288 0.000478 0.000764 0.000313 0.003709 34O 1dxz 0.000397 0.001690 0.000439 0.000507 -0.001496 0.000179 34O 1dyz -0.005086 0.005812 0.001379 0.001564 0.007034 -0.006297 34O 1dx2y2 -0.013858 0.012173 -0.000504 0.000176 0.009287 -0.004989 34O 1dxy 0.005462 -0.007591 0.000171 -0.000279 -0.000896 -0.000514 34O 2dz2 -0.123321 0.128949 0.002248 0.010627 0.028643 -0.028812 34O 2dxz -0.014185 0.007925 -0.000040 0.001408 0.013859 -0.005371 34O 2dyz 0.020797 -0.020971 -0.003266 -0.004504 -0.022106 0.017891 34O 2dx2y2 0.210890 -0.215899 -0.004286 -0.021433 -0.073102 0.050227 34O 2dxy -0.090839 0.103932 0.001433 0.008122 0.016004 -0.007701 34O 1f0 0.006698 -0.006798 -0.000569 -0.000221 -0.000474 0.000092 34O 1f+1 -0.054354 0.055813 0.002786 0.003151 0.007709 -0.005251 34O 1f-1 0.010753 -0.011535 -0.000630 -0.000622 -0.001235 0.000046 34O 1f+2 -0.003910 0.002929 0.000867 -0.000885 0.000789 -0.000025 34O 1f-2 0.009416 -0.009787 0.001207 -0.002969 -0.004512 0.003002 34O 1f+3 -0.064175 0.065497 0.002370 0.004689 0.010330 -0.007801 34O 1f-3 0.042797 -0.045173 -0.001526 -0.003365 -0.005974 0.004419 35O 1s 0.011889 0.010508 0.169429 0.259175 -0.403533 -0.547798 35O 2s 0.001784 0.001799 -0.207912 -0.318255 0.499035 0.677511 35O 3s -0.244217 -0.227068 0.203313 0.317464 -0.532618 -0.723656 35O 4s 0.785037 0.706376 -0.252806 -0.429672 0.793899 1.078493 35O 5s 0.079470 0.711651 0.152922 0.096220 -0.246717 -0.341058 35O 1pz -0.011122 -0.007307 0.000114 0.002188 -0.000064 -0.000713 35O 1px -0.058132 -0.059830 0.013107 0.015989 -0.020113 -0.027615 35O 1py -0.029944 -0.028459 0.005405 0.008434 -0.008831 -0.011370 35O 2pz 0.081200 0.078923 -0.000506 -0.015790 0.002645 0.003899 35O 2px 0.478583 0.503355 -0.061524 -0.113619 0.170964 0.230729 35O 2py 0.238562 0.247225 -0.025397 -0.057741 0.069668 0.095828 35O 3pz 0.113737 0.053731 -0.010219 0.135601 -0.006799 -0.000244 35O 3px 0.099169 0.245025 0.093624 0.052384 0.062154 0.106325 35O 3py 0.108592 0.124013 0.037992 0.115738 0.022488 0.031330 35O 1dz2 0.010630 0.009384 -0.000950 -0.001021 0.003351 0.009206 35O 1dxz -0.004657 -0.007109 0.000711 0.000816 -0.001216 -0.001461 35O 1dyz 0.002842 0.002017 -0.001483 -0.001041 0.006216 0.005332 35O 1dx2y2 -0.007246 -0.005032 -0.000550 -0.000489 -0.003291 -0.003742 35O 1dxy -0.009166 -0.008957 -0.000099 -0.000172 -0.003574 -0.001934 35O 2dz2 -0.137842 -0.135231 0.006803 0.013105 -0.032635 -0.053342 35O 2dxz 0.053593 0.062876 -0.001670 -0.004054 0.004188 0.007788 35O 2dyz 0.007416 0.013104 0.003731 0.001766 -0.016073 -0.014749 35O 2dx2y2 0.139785 0.135151 -0.004143 -0.011056 0.033318 0.046831 35O 2dxy 0.170930 0.174254 -0.004858 -0.012701 0.035975 0.040627 35O 1f0 -0.015648 -0.016243 0.000299 0.001338 -0.001620 -0.001604 35O 1f+1 -0.053293 -0.052022 0.002186 0.004021 -0.006934 -0.009043 35O 1f-1 -0.027288 -0.027484 0.000983 0.002464 -0.002979 -0.003560 35O 1f+2 0.017280 0.017937 0.000329 -0.003013 0.002722 0.004676 35O 1f-2 0.010847 0.011492 -0.000870 0.000335 -0.000968 -0.000716 35O 1f+3 -0.018794 -0.017849 0.001615 0.000725 -0.001370 -0.002620 35O 1f-3 -0.070911 -0.069718 0.003790 0.004079 -0.006594 -0.009269 738 739 740 741 742 743 43.92865 44.05853 44.08330 44.18806 44.18987 44.23643 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------- -------- -------- -------- -------- -------- 0Cu 1s 0.000434 0.000623 0.000013 0.000015 -0.000015 0.000015 0Cu 2s 0.001539 0.001087 0.000039 0.000038 -0.000039 0.000040 0Cu 3s 0.008643 0.010456 0.000242 0.000265 -0.000269 0.000278 0Cu 4s -0.017374 -0.026138 -0.000600 -0.000744 0.000581 -0.000683 0Cu 5s 0.122198 0.411563 -0.002364 0.006668 0.001748 0.011548 0Cu 6s 0.014896 -0.014092 -0.011445 -0.041104 -0.023316 -0.008691 0Cu 1pz -0.000029 -0.000126 0.000511 0.000049 -0.000664 0.000275 0Cu 1px 0.000193 0.000361 0.000140 0.000263 -0.000053 0.000114 0Cu 1py 0.000147 0.000063 -0.000014 -0.000753 -0.000191 0.000010 0Cu 2pz 0.000083 0.000565 -0.002310 0.000101 0.001859 -0.001300 0Cu 2px -0.000705 -0.001572 -0.000630 -0.000873 -0.000071 -0.000542 0Cu 2py -0.000642 -0.000265 0.000067 0.002265 0.000494 -0.000051 0Cu 3pz 0.001224 -0.001558 0.006092 -0.002193 0.001603 0.003688 0Cu 3px -0.002561 0.004040 0.001663 0.000461 0.001889 0.001572 0Cu 3py 0.000975 0.000706 -0.000153 0.000440 0.000770 0.000223 0Cu 1dz2 0.001370 -0.000469 0.002852 0.000144 0.000139 0.000769 0Cu 1dxz 0.002035 -0.000719 -0.001028 0.000061 0.000256 -0.000558 0Cu 1dyz 0.000296 -0.000104 0.005900 -0.000276 0.000387 0.001427 0Cu 1dx2y2 -0.002986 0.001012 0.000538 -0.000319 -0.000105 -0.000028 0Cu 1dxy -0.000965 0.000352 0.002278 0.000243 0.000398 0.000534 0Cu 2dz2 -0.006398 0.002734 -0.013759 -0.000628 -0.000018 -0.005900 0Cu 2dxz -0.009271 0.003957 0.004236 0.000052 -0.001883 0.002420 0Cu 2dyz -0.001413 0.000620 -0.029941 0.001443 -0.001903 -0.013084 0Cu 2dx2y2 0.013642 -0.005672 -0.003084 0.001625 0.000086 -0.000985 0Cu 2dxy 0.004693 -0.002184 -0.011623 -0.001922 -0.002056 -0.005070 0Cu 3dz2 0.008477 0.010289 0.031512 0.003014 -0.005038 -0.006343 0Cu 3dxz 0.012802 0.013897 -0.010622 -0.002129 0.011536 -0.002721 0Cu 3dyz 0.001148 0.002917 0.067098 -0.006136 0.003641 -0.020948 0Cu 3dx2y2 -0.019122 -0.020707 0.007068 -0.007349 0.001372 -0.004366 0Cu 3dxy -0.005320 -0.008309 0.025981 0.012205 0.007582 -0.008485 0Cu 4pz -0.012532 0.012909 -0.043891 -0.053364 0.251680 -0.014621 0Cu 4px 0.024788 -0.041786 -0.011640 -0.072402 0.060728 -0.008195 0Cu 4py -0.008418 -0.010338 0.000829 0.261648 0.079209 -0.001740 0Cu 4dz2 -0.172670 0.121449 -0.167109 0.023991 -0.053524 -0.068933 0Cu 4dxz -0.248540 0.175068 0.033086 -0.008596 0.052454 0.024370 0Cu 4dyz -0.037366 0.025343 -0.459404 0.001142 -0.071779 -0.174561 0Cu 4dx2y2 0.357622 -0.250959 -0.063717 -0.029365 0.004619 -0.026428 0Cu 4dxy 0.106321 -0.069957 -0.180293 0.048538 0.000737 -0.069244 0Cu 1f0 0.001068 -0.000543 0.000382 0.000634 0.000248 0.000399 0Cu 1f+1 -0.000795 0.000368 -0.000255 -0.000164 0.000862 -0.000398 0Cu 1f-1 -0.000103 0.000008 0.000213 0.000755 0.001244 0.000429 0Cu 1f+2 -0.001368 0.000638 0.000349 0.000427 -0.001377 0.000334 0Cu 1f-2 -0.000480 0.000183 -0.000800 0.001269 -0.000045 -0.001042 0Cu 1f+3 -0.001595 0.000770 -0.000007 -0.001056 0.000479 0.000113 0Cu 1f-3 -0.000909 0.000402 0.000471 0.000857 0.000369 0.000620 1Cu 1s -0.000415 0.000640 -0.000037 -0.000015 0.000017 0.000016 1Cu 2s -0.001504 0.001144 -0.000102 -0.000039 0.000044 0.000046 1Cu 3s -0.008323 0.010788 -0.000680 -0.000271 0.000315 0.000293 1Cu 4s 0.016587 -0.026838 0.001676 0.000761 -0.000688 -0.000760 1Cu 5s -0.109184 0.414854 -0.005839 -0.006889 -0.000321 0.011708 1Cu 6s -0.016340 -0.013900 0.013931 0.040541 0.023481 -0.009223 1Cu 1pz -0.000024 0.000138 0.000514 0.000047 -0.000672 -0.000263 1Cu 1px 0.000179 -0.000368 0.000136 0.000259 -0.000053 -0.000099 1Cu 1py 0.000142 -0.000071 -0.000003 -0.000747 -0.000201 -0.000010 1Cu 2pz 0.000050 -0.000616 -0.002326 0.000106 0.001907 0.001244 1Cu 2px -0.000642 0.001601 -0.000609 -0.000861 -0.000066 0.000464 1Cu 2py -0.000618 0.000302 0.000011 0.002247 0.000543 0.000053 1Cu 3pz 0.001371 0.001649 0.006166 -0.002152 0.001419 -0.003530 1Cu 3px -0.002737 -0.004033 0.001570 0.000473 0.001856 -0.001325 1Cu 3py 0.000901 -0.000788 0.000014 0.000412 0.000603 -0.000253 1Cu 1dz2 -0.001373 -0.000447 -0.002874 -0.000137 -0.000149 0.000710 1Cu 1dxz -0.002067 -0.000660 0.001035 -0.000059 -0.000244 -0.000519 1Cu 1dyz -0.000298 -0.000140 -0.005934 0.000276 -0.000388 0.001285 1Cu 1dx2y2 0.003005 0.000921 -0.000569 0.000308 0.000102 -0.000044 1Cu 1dxy 0.000976 0.000312 -0.002279 -0.000242 -0.000371 0.000462 1Cu 2dz2 0.006439 0.002653 0.013931 0.000591 0.000069 -0.005625 1Cu 2dxz 0.009412 0.003672 -0.004268 -0.000053 0.001834 0.002249 1Cu 2dyz 0.001436 0.000852 0.030248 -0.001488 0.001935 -0.012342 1Cu 2dx2y2 -0.013758 -0.005233 0.003244 -0.001601 -0.000072 -0.000889 1Cu 2dxy -0.004750 -0.001953 0.011710 0.001905 0.001953 -0.004724 1Cu 3dz2 -0.008183 0.010400 -0.031635 -0.002973 0.005144 -0.007149 1Cu 3dxz -0.012417 0.014490 0.010295 0.001961 -0.011545 -0.002407 1Cu 3dyz -0.001122 0.002416 -0.066540 0.005900 -0.003557 -0.022618 1Cu 3dx2y2 0.018495 -0.021544 -0.006737 0.007278 -0.001530 -0.004735 1Cu 3dxy 0.005017 -0.008754 -0.025415 -0.012306 -0.007388 -0.009281 1Cu 4pz -0.012881 -0.013839 -0.044021 -0.053703 0.251157 0.014109 1Cu 4px 0.027095 0.040997 -0.011341 -0.072395 0.060524 0.008144 1Cu 4py -0.008005 0.010867 0.000122 0.259774 0.080771 0.000801 1Cu 4dz2 0.176465 0.120030 0.167447 -0.023383 0.053942 -0.063697 1Cu 4dxz 0.254336 0.170675 -0.035361 0.007338 -0.051723 0.023773 1Cu 4dyz 0.039039 0.030476 0.460776 -0.001255 0.071598 -0.161508 1Cu 4dx2y2 -0.365274 -0.243393 0.067868 0.029233 -0.005586 -0.025705 1Cu 4dxy -0.109097 -0.066368 0.181664 -0.047130 -0.001163 -0.064185 1Cu 1f0 0.001084 0.000520 0.000387 0.000642 0.000262 -0.000390 1Cu 1f+1 -0.000804 -0.000349 -0.000270 -0.000160 0.000867 0.000395 1Cu 1f-1 -0.000110 -0.000006 0.000213 0.000742 0.001256 -0.000422 1Cu 1f+2 -0.001385 -0.000602 0.000357 0.000446 -0.001378 -0.000326 1Cu 1f-2 -0.000488 -0.000182 -0.000819 0.001283 -0.000041 0.001014 1Cu 1f+3 -0.001617 -0.000729 0.000002 -0.001071 0.000479 -0.000095 1Cu 1f-3 -0.000925 -0.000377 0.000491 0.000868 0.000367 -0.000606 2C 1s -0.000214 -0.006611 -0.000564 0.002319 0.008961 0.007480 2C 2s 0.000425 0.013109 0.001118 -0.004665 -0.017908 -0.014972 2C 3s 0.000636 -0.022566 -0.000774 0.011360 0.040499 0.039732 2C 4s -0.010964 -0.196652 -0.018575 0.054936 0.187114 0.083064 2C 5s 0.109010 0.842844 0.064593 -0.253744 -0.878854 -0.850946 2C 1pz -0.002026 -0.015536 -0.001014 0.004914 0.018698 0.015634 2C 1px 0.003017 -0.004404 0.000233 0.001235 0.005691 0.004702 2C 1py 0.000240 -0.006529 -0.000333 0.002793 0.007046 0.005638 2C 2pz 0.000414 -0.087904 -0.020772 0.056009 0.115831 0.064072 2C 2px 0.011766 -0.001076 0.031977 0.013846 0.003422 -0.003274 2C 2py 0.002731 -0.093355 -0.001892 0.010064 0.130305 0.075730 2C 3pz 0.018134 0.195614 -0.003637 -0.087591 -0.192128 -0.185927 2C 3px 0.013158 0.045092 0.048729 -0.040550 -0.052766 -0.045107 2C 3py 0.014749 0.095798 0.014235 0.035062 -0.095927 -0.081940 2C 1dz2 -0.000670 -0.003884 0.001103 0.004104 0.003318 0.003034 2C 1dxz 0.001109 -0.000132 -0.001674 0.000347 -0.000493 -0.000879 2C 1dyz -0.000341 -0.006939 -0.001042 0.001585 0.008446 0.005518 2C 1dx2y2 -0.000541 -0.001333 -0.000948 0.004363 0.002055 0.003922 2C 1dxy 0.001512 -0.003143 -0.000514 0.002648 0.003987 0.003890 2C 2dz2 -0.000058 -0.035679 -0.015097 0.010891 0.049775 0.032599 2C 2dxz 0.001011 -0.039402 0.014714 0.010134 0.052270 0.037417 2C 2dyz 0.002130 -0.013862 -0.000442 0.014139 0.025409 0.016456 2C 2dx2y2 0.002903 0.046959 0.009509 -0.019203 -0.064605 -0.049840 2C 2dxy -0.001758 0.014812 0.006675 -0.002808 -0.020409 -0.014411 2C 1f0 0.002324 -0.005578 0.000907 0.003128 0.006321 0.004278 2C 1f+1 -0.002455 -0.009194 -0.001811 0.005404 0.010851 0.007441 2C 1f-1 0.000289 -0.001697 -0.000329 -0.000566 0.001136 0.002024 2C 1f+2 -0.001027 0.004007 -0.000074 -0.001548 -0.005357 -0.003453 2C 1f-2 -0.003131 -0.000647 -0.001289 -0.000857 -0.000023 0.000587 2C 1f+3 -0.001076 0.000304 -0.000306 0.000053 -0.000476 -0.000199 2C 1f-3 -0.000216 -0.004584 -0.000288 0.002035 0.006029 0.003618 3C 1s -0.000117 -0.006596 -0.000187 -0.008981 0.002371 -0.007519 3C 2s 0.000227 0.013080 0.000373 0.017946 -0.004770 0.015049 3C 3s -0.002021 -0.022334 -0.000457 -0.039972 0.012603 -0.039486 3C 4s 0.006636 -0.196730 -0.006241 -0.190432 0.050376 -0.086951 3C 5s -0.080484 0.855149 0.020670 0.874424 -0.262193 0.860125 3C 1pz -0.000674 -0.005694 -0.000096 -0.006186 0.002657 -0.004968 3C 1px 0.003393 -0.003840 -0.000717 -0.004043 0.001424 -0.003551 3C 1py 0.000351 0.015995 0.000009 0.019339 -0.005308 0.016198 3C 2pz -0.007841 -0.082418 0.011222 -0.117162 0.005051 -0.069021 3C 2px 0.008304 -0.056353 -0.032617 -0.076638 0.014827 -0.048204 3C 2py 0.007548 0.079582 -0.000125 0.107742 -0.052656 0.058875 3C 3pz -0.011723 0.086617 0.010430 0.086536 0.035512 0.075937 3C 3px 0.003100 0.060383 -0.045802 0.048415 -0.004122 0.052700 3C 3py 0.013531 -0.199531 -0.015165 -0.194999 0.096266 -0.190386 3C 1dz2 -0.000735 0.003418 0.000526 0.003797 -0.005211 0.004799 3C 1dxz 0.001208 0.000155 0.000107 0.000436 -0.002928 0.001916 3C 1dyz 0.000748 0.007042 0.000889 0.009060 -0.002072 0.006578 3C 1dx2y2 0.001073 0.001956 0.000592 0.000983 -0.001466 0.000159 3C 1dxy -0.000727 0.002896 -0.001970 0.002640 -0.001299 0.001645 3C 2dz2 0.001254 -0.017517 0.001084 -0.023689 0.009740 -0.021173 3C 2dxz -0.003825 -0.030576 -0.003311 -0.044057 0.011224 -0.031987 3C 2dyz 0.001412 0.001911 -0.005735 0.007654 -0.009267 0.004205 3C 2dx2y2 0.000838 0.059569 -0.006951 0.082591 -0.018737 0.059074 3C 2dxy -0.000984 0.023812 0.020189 0.036315 -0.010179 0.025363 3C 1f0 0.000046 -0.001832 0.000113 -0.003073 0.001714 -0.000969 3C 1f+1 0.000396 -0.003226 -0.000355 -0.004230 0.001183 -0.002466 3C 1f-1 -0.000900 -0.001890 0.000376 -0.001551 0.001422 -0.001380 3C 1f+2 -0.002889 0.001316 0.001030 0.000953 0.001131 0.001465 3C 1f-2 0.001402 0.003924 -0.000282 0.004791 -0.001727 0.003504 3C 1f+3 -0.002506 -0.005883 0.001135 -0.006935 0.002393 -0.004795 3C 1f-3 -0.002454 0.009267 0.001658 0.011147 -0.005323 0.007627 4C 1s -0.001031 -0.024610 -0.002141 0.010105 0.031620 0.022438 4C 2s 0.002151 0.052879 0.004591 -0.021848 -0.068387 -0.048801 4C 3s -0.007353 -0.037929 -0.012897 0.022718 0.059599 0.062128 4C 4s 0.010429 -0.357815 0.024488 0.106194 0.414575 0.266203 4C 5s -0.026622 -0.529209 0.022432 -0.033463 -0.059238 -0.359884 4C 1pz -0.008833 -0.004099 -0.010771 0.003722 0.012853 0.011796 4C 1px 0.025006 -0.000982 0.029396 -0.000954 0.004543 0.002660 4C 1py 0.005284 -0.004637 0.005159 0.006838 0.009806 0.009165 4C 2pz -0.158782 -0.337051 -0.198522 0.119606 0.375088 0.246809 4C 2px 0.493153 -0.077108 0.566185 0.024858 0.129086 0.083970 4C 2py 0.094553 -0.223428 0.102104 0.064655 0.270807 0.174788 4C 3pz 0.065438 0.462766 0.099308 -0.181116 -0.853501 -0.936349 4C 3px 0.024343 0.092785 -0.094977 0.007290 -0.141542 -0.172544 4C 3py 0.046462 0.321296 0.019100 -0.276341 -0.541679 -0.655443 4C 1dz2 -0.014900 0.007591 -0.016515 -0.010814 -0.007347 -0.007271 4C 1dxz 0.025676 0.021037 0.029317 -0.012814 -0.023814 -0.019549 4C 1dyz -0.000484 -0.014313 -0.001188 0.010765 0.018361 0.015175 4C 1dx2y2 0.000321 -0.035234 -0.000731 0.008151 0.048199 0.035006 4C 1dxy 0.018479 -0.021967 0.019422 0.007643 0.029843 0.022234 4C 2dz2 -0.105462 0.122227 -0.118838 -0.011360 -0.182789 -0.101162 4C 2dxz 0.183265 0.129497 0.226273 -0.036087 -0.158566 -0.079008 4C 2dyz -0.003596 0.058930 0.001841 -0.051672 -0.086376 -0.069969 4C 2dx2y2 0.010423 -0.194267 0.002950 0.102303 0.229884 0.121882 4C 2dxy 0.139392 -0.070505 0.166524 0.026613 0.091599 0.039643 4C 1f0 -0.002185 0.005748 -0.000631 0.001176 -0.007134 0.000111 4C 1f+1 0.005032 0.014910 0.004319 -0.006767 -0.016401 -0.003745 4C 1f-1 -0.011909 -0.005584 -0.013467 0.004105 0.007326 0.007380 4C 1f+2 -0.014615 -0.009984 -0.016902 0.007849 0.008738 -0.000006 4C 1f-2 0.018829 -0.003214 0.018532 0.006124 0.004260 0.003607 4C 1f+3 -0.011704 -0.002824 -0.014889 -0.003316 0.004795 0.000886 4C 1f-3 -0.019939 0.014846 -0.021545 -0.002410 -0.019941 -0.006276 5C 1s 0.000008 -0.024479 -0.000803 -0.031797 0.009894 -0.022649 5C 2s 0.000024 0.052595 0.001708 0.068764 -0.021414 0.049252 5C 3s 0.003766 -0.038629 -0.006786 -0.063808 0.017759 -0.065414 5C 4s -0.014785 -0.350134 0.021496 -0.393318 0.128066 -0.253482 5C 5s 0.019780 -0.524733 0.004835 0.071373 -0.022459 0.356560 5C 1pz -0.007298 -0.003888 0.009046 -0.008499 0.006857 -0.008069 5C 1px 0.025561 -0.002592 -0.030509 -0.005684 0.000831 -0.005221 5C 1py 0.005417 0.003965 -0.005505 0.013530 -0.003199 0.011893 5C 2pz -0.164980 -0.192690 0.180624 -0.234646 0.071801 -0.152806 5C 2px 0.486770 -0.137001 -0.564693 -0.134645 0.000748 -0.087673 5C 2py 0.102839 0.333357 -0.109419 0.389055 -0.129687 0.257818 5C 3pz -0.028907 0.292521 -0.015366 0.474514 -0.259597 0.583819 5C 3px -0.007308 0.187779 0.115416 0.342250 -0.118981 0.375972 5C 3py 0.043522 -0.471026 0.007188 -0.834954 0.169456 -0.932985 5C 1dz2 -0.008054 0.024768 0.009548 0.035080 -0.001260 0.024710 5C 1dxz 0.012834 0.020345 -0.013906 0.028685 -0.005464 0.020793 5C 1dyz 0.011866 0.022995 -0.012322 0.029771 -0.015187 0.024025 5C 1dx2y2 0.015627 -0.028439 -0.018234 -0.033932 0.016150 -0.027075 5C 1dxy -0.024564 -0.005742 0.027224 -0.007170 0.004891 -0.005483 5C 2dz2 -0.065346 0.082451 0.081605 0.079793 -0.063031 0.037746 5C 2dxz 0.096340 0.132262 -0.108351 0.161688 -0.079265 0.089557 5C 2dyz 0.085715 -0.009165 -0.104971 -0.019462 0.021774 -0.036054 5C 2dx2y2 0.106902 -0.209707 -0.137418 -0.274061 0.047607 -0.145284 5C 2dxy -0.177393 -0.091540 0.208187 -0.133595 0.051537 -0.079636 5C 1f0 0.014436 0.011218 -0.015965 0.015967 -0.004407 0.008036 5C 1f+1 -0.014713 0.012092 0.016731 0.014621 -0.000650 0.003966 5C 1f-1 0.010004 -0.000805 -0.010518 0.001449 0.006060 -0.000224 5C 1f+2 -0.000493 0.003950 0.002933 0.004241 -0.006252 0.004904 5C 1f-2 -0.025627 -0.007195 0.027048 -0.007440 0.006677 0.000426 5C 1f+3 -0.006191 0.009049 0.008451 0.009534 -0.001811 -0.000977 5C 1f-3 0.006904 -0.013775 -0.006555 -0.014481 0.006950 -0.003183 6C 1s -0.000694 -0.024395 0.001659 0.031695 -0.009891 -0.022798 6C 2s 0.001442 0.052418 -0.003559 -0.068544 0.021407 0.049576 6C 3s -0.005044 -0.038191 0.009251 0.063476 -0.017688 -0.065409 6C 4s 0.006046 -0.350481 -0.013532 0.392591 -0.128233 -0.257126 6C 5s -0.031970 -0.523627 -0.009491 -0.067699 0.019004 0.356415 6C 1pz -0.007171 0.004189 0.008785 -0.008633 0.006950 0.008367 6C 1px 0.025818 0.001480 -0.030643 -0.005174 0.000512 0.004479 6C 1py 0.005345 -0.004144 -0.005207 0.013560 -0.003244 -0.012099 6C 2pz -0.160595 0.199196 0.173930 -0.236513 0.072669 0.159078 6C 2px 0.494671 0.116377 -0.569141 -0.126524 -0.002036 0.072716 6C 2py 0.095872 -0.337016 -0.100613 0.389552 -0.130373 -0.263029 6C 3pz -0.036256 -0.291401 0.006308 0.472219 -0.259036 -0.587181 6C 3px -0.014241 -0.182855 0.129587 0.335863 -0.117147 -0.375834 6C 3py 0.054487 0.468268 -0.027671 -0.829317 0.168083 0.937661 6C 1dz2 0.008758 0.024470 -0.010439 -0.034918 0.001232 0.024746 6C 1dxz -0.012439 0.020663 0.013190 -0.028623 0.005465 0.021144 6C 1dyz -0.011329 0.023416 0.011408 -0.029853 0.015261 0.024525 6C 1dx2y2 -0.016576 -0.027715 0.019316 0.033552 -0.016027 -0.026838 6C 1dxy 0.024608 -0.006840 -0.027021 0.007690 -0.005140 -0.006327 6C 2dz2 0.067762 0.079550 -0.082823 -0.078828 0.062762 0.036225 6C 2dxz -0.093668 0.135691 0.105073 -0.162357 0.079840 0.093207 6C 2dyz -0.086630 -0.005189 0.106230 0.017492 -0.020918 -0.032989 6C 2dx2y2 -0.114054 -0.204313 0.143795 0.271125 -0.046614 -0.142564 6C 2dxy 0.176354 -0.099798 -0.205071 0.137311 -0.053226 -0.087029 6C 1f0 0.014208 -0.011810 -0.015629 0.016156 -0.004534 -0.008628 6C 1f+1 -0.015278 -0.011454 0.017057 0.014362 -0.000515 -0.003515 6C 1f-1 0.010003 0.000395 -0.010413 0.001595 0.006027 -0.000030 6C 1f+2 -0.000482 -0.003914 0.002981 0.004267 -0.006264 -0.004817 6C 1f-2 -0.025649 0.008201 0.027071 -0.007798 0.006818 0.000369 6C 1f+3 -0.006484 -0.008839 0.008551 0.009570 -0.001900 0.001096 6C 1f-3 0.007232 0.013450 -0.006622 -0.014294 0.006882 0.003103 7C 1s 0.000424 -0.024544 0.001877 -0.009973 -0.031744 0.022475 7C 2s -0.000852 0.052736 -0.004014 0.021563 0.068652 -0.048879 7C 3s 0.006743 -0.037726 0.011571 -0.022267 -0.059965 0.062357 7C 4s -0.020409 -0.357574 -0.025295 -0.105173 -0.415546 0.265634 7C 5s 0.013453 -0.529435 -0.005408 0.032681 0.058118 -0.360770 7C 1pz -0.008814 0.004226 -0.010596 0.003768 0.013073 -0.012061 7C 1px 0.025203 0.000535 0.029504 -0.001307 0.004021 -0.001914 7C 1py 0.005504 0.004468 0.005370 0.006705 0.009688 -0.009009 7C 2pz -0.152947 0.339076 -0.197884 0.119410 0.379273 -0.251711 7C 2px 0.498955 0.068422 0.568083 0.020775 0.121035 -0.069274 7C 2py 0.101617 0.221301 0.105094 0.062919 0.270183 -0.171958 7C 3pz 0.056434 -0.463010 0.079826 -0.175206 -0.860614 0.938190 7C 3px 0.020315 -0.089037 -0.099512 0.011342 -0.134756 0.168381 7C 3py 0.038168 -0.319458 0.004921 -0.270632 -0.542565 0.655342 7C 1dz2 0.015265 0.007358 0.016700 0.010648 0.007145 -0.006898 7C 1dxz -0.025390 0.021335 -0.029135 0.012908 0.024275 -0.020271 7C 1dyz 0.000056 -0.014202 0.000946 -0.010645 -0.018342 0.015141 7C 1dx2y2 -0.001154 -0.035014 0.000312 -0.007907 -0.048196 0.034844 7C 1dxy -0.019167 -0.021872 -0.019737 -0.007457 -0.029959 0.021976 7C 2dz2 0.109773 0.119149 0.120572 0.009480 0.180473 -0.097308 7C 2dxz -0.181607 0.133805 -0.226487 0.037859 0.164190 -0.085576 7C 2dyz 0.004622 0.058982 -0.001242 0.051295 0.087096 -0.070322 7C 2dx2y2 -0.014983 -0.193351 -0.002913 -0.101467 -0.230137 0.121668 7C 2dxy -0.142443 -0.067645 -0.166647 -0.024957 -0.089080 0.035398 7C 1f0 -0.002354 -0.005603 -0.000593 0.001278 -0.006948 -0.000301 7C 1f+1 0.004763 -0.015094 0.004535 -0.006882 -0.016702 0.004005 7C 1f-1 -0.011936 0.005776 -0.013362 0.004131 0.007537 -0.007688 7C 1f+2 -0.014535 0.010199 -0.017157 0.007911 0.008906 -0.000350 7C 1f-2 0.018918 0.002809 0.018484 0.005940 0.003881 -0.003085 7C 1f+3 -0.011598 0.002997 -0.014793 -0.003241 0.004961 -0.001196 7C 1f-3 -0.020572 -0.014453 -0.021679 -0.002221 -0.019686 0.005739 8C 1s -0.000070 -0.006580 0.000451 0.008946 -0.002365 -0.007564 8C 2s 0.000145 0.013046 -0.000901 -0.017875 0.004758 0.015140 8C 3s 0.001103 -0.022267 0.001611 0.039759 -0.012589 -0.039795 8C 4s -0.010584 -0.196279 0.011052 0.190108 -0.050352 -0.087347 8C 5s 0.099595 0.849750 -0.058727 -0.869079 0.262058 0.864642 8C 1pz -0.000532 0.005639 -0.000296 -0.006098 0.002637 0.004953 8C 1px 0.003474 0.003849 -0.000863 -0.004170 0.001488 0.003688 8C 1py -0.000072 -0.015939 0.000616 0.019243 -0.005294 -0.016298 8C 2pz -0.005578 0.083235 0.008435 -0.117688 0.005345 0.070486 8C 2px 0.010126 0.054484 -0.034403 -0.074546 0.013996 0.046203 8C 2py 0.005254 -0.079795 0.002242 0.107617 -0.052747 -0.059474 8C 3pz -0.013732 -0.085327 0.014252 0.084841 0.035808 -0.075872 8C 3px 0.002305 -0.062387 -0.043128 0.050778 -0.004790 -0.054643 8C 3py 0.018971 0.198032 -0.023813 -0.193460 0.096244 0.191299 8C 1dz2 0.000836 0.003405 -0.000677 -0.003795 0.005253 0.004837 8C 1dxz -0.001203 0.000132 -0.000122 -0.000387 0.002866 0.001889 8C 1dyz -0.000543 0.007017 -0.001126 -0.008987 0.002068 0.006598 8C 1dx2y2 -0.000982 0.001939 -0.000647 -0.000934 0.001432 0.000135 8C 1dxy 0.000773 0.002933 0.001889 -0.002726 0.001296 0.001710 8C 2dz2 -0.001724 -0.017416 -0.000502 0.023522 -0.009554 -0.021114 8C 2dxz 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0.113974 0.041266 0.139353 -0.128213 33O 3py -0.031323 0.109058 -0.020785 0.086049 0.190936 -0.131737 33O 1dz2 0.000366 -0.002375 0.000543 0.000198 -0.003272 0.003301 33O 1dxz -0.007528 0.010448 -0.008487 0.003284 0.012745 -0.011173 33O 1dyz -0.002393 -0.001666 -0.003030 -0.000912 -0.000001 0.002102 33O 1dx2y2 0.002781 -0.005066 0.003710 -0.002443 -0.004760 0.005304 33O 1dxy -0.003302 0.002258 -0.003221 0.003412 0.003492 -0.002667 33O 2dz2 -0.002773 0.016945 -0.005925 -0.000792 0.025077 -0.018751 33O 2dxz 0.061086 -0.073778 0.070019 -0.025901 -0.087124 0.061386 33O 2dyz 0.004783 0.012580 0.003901 0.009568 0.009650 -0.012614 33O 2dx2y2 -0.034546 0.037393 -0.039995 0.015282 0.037801 -0.027998 33O 2dxy 0.011770 -0.013866 0.012371 -0.017021 -0.018911 0.014458 33O 1f0 0.004592 -0.004814 0.005099 -0.001686 -0.005253 0.004280 33O 1f+1 0.005395 -0.008063 0.006780 -0.002110 -0.011365 0.007204 33O 1f-1 0.001553 0.004079 0.003743 0.002097 0.005139 -0.003142 33O 1f+2 -0.008059 0.011884 -0.010660 0.005434 0.014850 -0.010999 33O 1f-2 -0.000453 -0.003193 0.001467 -0.002981 -0.005280 0.003522 33O 1f+3 -0.003493 0.006991 -0.003614 0.002628 0.008163 -0.006201 33O 1f-3 0.003367 -0.000209 0.003029 -0.001367 0.000680 -0.000499 34O 1s -0.442873 -0.460543 0.529107 0.654676 -0.174491 -0.484052 34O 2s 0.548517 0.572234 -0.657891 -0.816007 0.217491 0.604002 34O 3s -0.592344 -0.627417 0.732354 0.913827 -0.242899 -0.676553 34O 4s 0.892002 0.913461 -1.129797 -1.370539 0.359520 1.000384 34O 5s -0.311519 -0.422436 0.515546 0.938263 -0.247648 -0.985794 34O 1pz 0.003592 0.001961 -0.004605 -0.003897 0.001896 0.001875 34O 1px -0.023128 -0.030412 0.024399 0.038384 -0.010609 -0.023337 34O 1py 0.001621 0.005908 -0.000319 -0.004285 0.001623 0.004499 34O 2pz -0.024449 -0.006928 0.030965 0.017701 -0.005800 -0.008725 34O 2px 0.203618 0.198341 -0.222824 -0.240995 0.062935 0.130608 34O 2py -0.021438 -0.045638 0.015382 0.039662 -0.011765 -0.026372 34O 3pz 0.027705 0.098558 -0.002004 -0.182375 0.080767 0.131658 34O 3px 0.080074 0.078837 -0.155752 -0.011319 -0.009533 -0.042831 34O 3py -0.053348 -0.152247 0.049351 0.273499 -0.070096 -0.171855 34O 1dz2 0.002862 0.005810 -0.002908 -0.006127 0.002461 0.006290 34O 1dxz -0.000218 -0.000349 0.000352 0.000164 -0.002589 -0.000853 34O 1dyz -0.004063 -0.000266 0.004044 0.002786 -0.000261 0.000087 34O 1dx2y2 -0.007026 -0.008902 0.008537 0.010851 -0.003156 -0.009789 34O 1dxy 0.002895 0.005204 -0.002762 -0.007188 0.000681 0.006406 34O 2dz2 -0.032218 -0.041942 0.035592 0.048333 -0.013997 -0.034872 34O 2dxz -0.006101 0.001079 0.004899 -0.000306 0.013776 0.004807 34O 2dyz 0.012239 0.000070 -0.010722 -0.007526 -0.001401 -0.000467 34O 2dx2y2 0.060263 0.063351 -0.068392 -0.074248 0.022828 0.051707 34O 2dxy -0.020270 -0.036505 0.023245 0.050367 -0.006930 -0.036270 34O 1f0 -0.000098 0.000612 -0.001912 -0.001884 -0.000985 0.001485 34O 1f+1 -0.006164 -0.010876 0.007208 0.014005 -0.004590 -0.010007 34O 1f-1 0.000300 0.002257 -0.001475 -0.003511 0.001764 0.002479 34O 1f+2 -0.000877 -0.002693 -0.000901 0.002797 0.000349 -0.002113 34O 1f-2 0.003651 -0.002928 -0.004584 0.004154 -0.001985 -0.002814 34O 1f+3 -0.008642 -0.010159 0.010532 0.012431 -0.003923 -0.009228 34O 1f-3 0.004466 0.007281 -0.005551 -0.011033 0.001705 0.006703 35O 1s -0.431224 -0.481066 -0.453449 -0.196909 -0.695600 0.496776 35O 2s 0.534120 0.597752 0.563859 0.245441 0.867095 -0.619910 35O 3s -0.578542 -0.655971 -0.630532 -0.275069 -0.973373 0.696010 35O 4s 0.877092 0.956709 0.980130 0.412272 1.464663 -1.031878 35O 5s -0.258803 -0.440848 -0.344559 -0.271151 -0.946745 0.953145 35O 1pz 0.001012 -0.002960 0.002919 -0.000435 -0.000404 0.001903 35O 1px -0.021945 -0.029447 -0.019762 -0.011251 -0.037862 0.022834 35O 1py -0.007412 -0.012778 -0.005967 -0.003891 -0.015144 0.009741 35O 2pz 0.000218 0.027039 -0.009371 0.005132 0.016847 -0.014051 35O 2px 0.194921 0.190830 0.195022 0.068453 0.244621 -0.133840 35O 2py 0.074726 0.089167 0.071305 0.028879 0.105241 -0.059232 35O 3pz 0.043199 0.155780 -0.003802 0.084264 0.297746 -0.180455 35O 3px 0.066438 0.036380 0.165057 -0.021157 0.001315 0.064442 35O 3py 0.060691 0.120934 0.056344 0.069606 0.178122 -0.091021 35O 1dz2 0.005517 0.005780 0.005880 0.002141 0.008653 -0.006323 35O 1dxz -0.003217 -0.003480 -0.003025 -0.000604 -0.006049 0.004612 35O 1dyz 0.002737 -0.001127 0.001997 0.000645 -0.000038 0.002267 35O 1dx2y2 -0.003043 -0.005314 -0.003257 -0.000206 -0.007023 0.005776 35O 1dxy -0.004163 -0.008154 -0.004992 -0.004700 -0.009755 0.009797 35O 2dz2 -0.040488 -0.040404 -0.041606 -0.016178 -0.053979 0.034526 35O 2dxz 0.012828 0.023135 0.012817 0.004075 0.037590 -0.026311 35O 2dyz -0.005860 0.010787 -0.002085 0.001411 0.010986 -0.013359 35O 2dx2y2 0.038748 0.041203 0.039867 0.004336 0.053920 -0.033128 35O 2dxy 0.043463 0.059706 0.047205 0.029849 0.073431 -0.054721 35O 1f0 -0.001394 -0.002528 -0.001432 0.000158 -0.004690 0.002483 35O 1f+1 -0.007841 -0.008080 -0.008009 -0.002455 -0.010204 0.007175 35O 1f-1 -0.002648 -0.002867 -0.005380 -0.001781 -0.004898 0.003364 35O 1f+2 0.003324 -0.000330 0.004768 -0.000209 0.000399 0.000096 35O 1f-2 -0.000889 0.004927 -0.001924 0.002352 0.007451 -0.004626 35O 1f+3 -0.001786 -0.003660 -0.002517 0.000331 -0.005525 0.003847 35O 1f-3 -0.007694 -0.014240 -0.007644 -0.006364 -0.018821 0.013123 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 Cu: 0.230391 0.620555 1 Cu: 0.230830 -0.620415 2 C : -0.378515 0.000155 3 C : -0.370989 -0.000180 4 C : 0.482503 -0.000008 5 C : 0.477607 -0.000088 6 C : 0.477299 0.000060 7 C : 0.480779 0.000038 8 C : -0.371481 0.000172 9 C : -0.377477 -0.000211 10 H : 0.146417 -0.002028 11 H : 0.159938 0.000125 12 H : 0.153251 0.001805 13 H : 0.149765 -0.001757 14 H : 0.146900 0.002071 15 H : 0.160061 -0.000171 16 H : 0.381847 -0.000141 17 H : 0.385204 -0.000141 18 H : 0.385110 0.000139 19 H : 0.381537 0.000143 20 H : 0.160330 0.000159 21 H : 0.146799 -0.002060 22 H : 0.149782 0.001773 23 H : 0.153239 -0.001753 24 H : 0.160400 -0.000183 25 H : 0.145773 0.002072 26 O : -0.382974 0.084660 27 O : -0.378478 0.086012 28 O : -0.382261 -0.085672 29 O : -0.605705 0.000382 30 O : -0.374746 -0.084868 31 O : -0.374783 0.085018 32 O : -0.605300 -0.000383 33 O : -0.381960 0.085542 34 O : -0.378788 -0.085862 35 O : -0.382305 -0.084960 Sum of atomic charges : -0.0000000 Sum of atomic spin populations: 0.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 Cus : 6.712444 s : 6.712444 pz : 4.199894 p : 12.552037 px : 4.154311 py : 4.197832 dz2 : 1.950520 d : 9.504772 dxz : 2.014154 dyz : 1.577741 dx2y2 : 1.993363 dxy : 1.968995 f0 : 0.000047 f : 0.000356 f+1 : 0.000019 f-1 : 0.000092 f+2 : 0.000076 f-2 : 0.000053 f+3 : 0.000043 f-3 : 0.000025 1 Cus : 6.712354 s : 6.712354 pz : 4.199860 p : 12.551697 px : 4.154105 py : 4.197732 dz2 : 1.949723 d : 9.504763 dxz : 2.014142 dyz : 1.577896 dx2y2 : 1.993286 dxy : 1.969716 f0 : 0.000047 f : 0.000356 f+1 : 0.000019 f-1 : 0.000092 f+2 : 0.000076 f-2 : 0.000053 f+3 : 0.000043 f-3 : 0.000025 2 C s : 3.249429 s : 3.249429 pz : 0.971836 p : 3.074246 px : 1.084266 py : 1.018145 dz2 : 0.010007 d : 0.050319 dxz : 0.009969 dyz : 0.011928 dx2y2 : 0.005227 dxy : 0.013188 f0 : 0.000695 f : 0.004520 f+1 : 0.000517 f-1 : 0.000900 f+2 : 0.000476 f-2 : 0.001050 f+3 : 0.000455 f-3 : 0.000427 3 C s : 3.227150 s : 3.227150 pz : 1.031389 p : 3.087804 px : 1.068432 py : 0.987983 dz2 : 0.009037 d : 0.051543 dxz : 0.009701 dyz : 0.013216 dx2y2 : 0.013683 dxy : 0.005906 f0 : 0.000266 f : 0.004492 f+1 : 0.000637 f-1 : 0.000584 f+2 : 0.001131 f-2 : 0.000474 f+3 : 0.000840 f-3 : 0.000559 4 C s : 3.083818 s : 3.083818 pz : 0.733079 p : 2.136891 px : 0.670994 py : 0.732819 dz2 : 0.055785 d : 0.270876 dxz : 0.067143 dyz : 0.033307 dx2y2 : 0.055665 dxy : 0.058976 f0 : 0.003850 f : 0.025912 f+1 : 0.005027 f-1 : 0.001368 f+2 : 0.002987 f-2 : 0.005161 f+3 : 0.004856 f-3 : 0.002664 5 C s : 3.088421 s : 3.088421 pz : 0.722990 p : 2.136638 px : 0.667185 py : 0.746464 dz2 : 0.033949 d : 0.271555 dxz : 0.068335 dyz : 0.022211 dx2y2 : 0.074198 dxy : 0.072862 f0 : 0.002170 f : 0.025779 f+1 : 0.002773 f-1 : 0.002331 f+2 : 0.004943 f-2 : 0.002497 f+3 : 0.005357 f-3 : 0.005708 6 C s : 3.088395 s : 3.088395 pz : 0.723321 p : 2.136985 px : 0.667203 py : 0.746461 dz2 : 0.033786 d : 0.271544 dxz : 0.068470 dyz : 0.022206 dx2y2 : 0.074180 dxy : 0.072902 f0 : 0.002163 f : 0.025777 f+1 : 0.002771 f-1 : 0.002329 f+2 : 0.004944 f-2 : 0.002494 f+3 : 0.005351 f-3 : 0.005726 7 C s : 3.083751 s : 3.083751 pz : 0.733507 p : 2.138718 px : 0.671791 py : 0.733420 dz2 : 0.055742 d : 0.270845 dxz : 0.067243 dyz : 0.033340 dx2y2 : 0.055835 dxy : 0.058685 f0 : 0.003848 f : 0.025906 f+1 : 0.005035 f-1 : 0.001371 f+2 : 0.002978 f-2 : 0.005167 f+3 : 0.004844 f-3 : 0.002663 8 C s : 3.227668 s : 3.227668 pz : 1.031130 p : 3.087789 px : 1.068844 py : 0.987815 dz2 : 0.008918 d : 0.051531 dxz : 0.009827 dyz : 0.013271 dx2y2 : 0.013634 dxy : 0.005881 f0 : 0.000261 f : 0.004493 f+1 : 0.000624 f-1 : 0.000591 f+2 : 0.001151 f-2 : 0.000474 f+3 : 0.000827 f-3 : 0.000565 9 C s : 3.248974 s : 3.248974 pz : 0.970348 p : 3.073897 px : 1.084397 py : 1.019152 dz2 : 0.009736 d : 0.050083 dxz : 0.010444 dyz : 0.011610 dx2y2 : 0.005316 dxy : 0.012978 f0 : 0.000709 f : 0.004523 f+1 : 0.000503 f-1 : 0.000867 f+2 : 0.000491 f-2 : 0.001086 f+3 : 0.000507 f-3 : 0.000359 10 H s : 0.833681 s : 0.833681 pz : 0.005412 p : 0.019902 px : 0.009286 py : 0.005203 11 H s : 0.819965 s : 0.819965 pz : 0.008039 p : 0.020097 px : 0.005592 py : 0.006466 12 H s : 0.826770 s : 0.826770 pz : 0.004334 p : 0.019979 px : 0.007399 py : 0.008246 13 H s : 0.829902 s : 0.829902 pz : 0.009265 p : 0.020333 px : 0.006377 py : 0.004691 14 H s : 0.833156 s : 0.833156 pz : 0.004584 p : 0.019944 px : 0.011188 py : 0.004173 15 H s : 0.819774 s : 0.819774 pz : 0.006650 p : 0.020165 px : 0.004458 py : 0.009057 16 H s : 0.574897 s : 0.574897 pz : 0.017330 p : 0.043255 px : 0.012109 py : 0.013816 17 H s : 0.571747 s : 0.571747 pz : 0.012335 p : 0.043049 px : 0.016374 py : 0.014340 18 H s : 0.571825 s : 0.571825 pz : 0.012386 p : 0.043066 px : 0.016418 py : 0.014262 19 H s : 0.575208 s : 0.575208 pz : 0.017290 p : 0.043255 px : 0.012073 py : 0.013893 20 H s : 0.819506 s : 0.819506 pz : 0.006672 p : 0.020164 px : 0.004451 py : 0.009041 21 H s : 0.833262 s : 0.833262 pz : 0.004613 p : 0.019939 px : 0.011155 py : 0.004171 22 H s : 0.829887 s : 0.829887 pz : 0.009199 p : 0.020332 px : 0.006428 py : 0.004705 23 H s : 0.826781 s : 0.826781 pz : 0.004367 p : 0.019980 px : 0.007194 py : 0.008418 24 H s : 0.819587 s : 0.819587 pz : 0.007899 p : 0.020013 px : 0.005734 py : 0.006380 25 H s : 0.834313 s : 0.834313 pz : 0.005531 p : 0.019913 px : 0.009320 py : 0.005063 26 O s : 3.821739 s : 3.821739 pz : 1.622247 p : 4.532851 px : 1.401750 py : 1.508855 dz2 : 0.003634 d : 0.026633 dxz : 0.005900 dyz : 0.002176 dx2y2 : 0.007633 dxy : 0.007290 f0 : 0.000171 f : 0.001750 f+1 : 0.000235 f-1 : 0.000123 f+2 : 0.000176 f-2 : 0.000198 f+3 : 0.000446 f-3 : 0.000401 27 O s : 3.845019 s : 3.845019 pz : 1.610792 p : 4.505398 px : 1.308382 py : 1.586224 dz2 : 0.002708 d : 0.026322 dxz : 0.007159 dyz : 0.001504 dx2y2 : 0.008065 dxy : 0.006885 f0 : 0.000213 f : 0.001739 f+1 : 0.000228 f-1 : 0.000059 f+2 : 0.000279 f-2 : 0.000109 f+3 : 0.000422 f-3 : 0.000429 28 O s : 3.844080 s : 3.844080 pz : 1.412786 p : 4.509967 px : 1.503303 py : 1.593878 dz2 : 0.005156 d : 0.026483 dxz : 0.007694 dyz : 0.003588 dx2y2 : 0.005013 dxy : 0.005033 f0 : 0.000211 f : 0.001731 f+1 : 0.000445 f-1 : 0.000102 f+2 : 0.000355 f-2 : 0.000304 f+3 : 0.000137 f-3 : 0.000178 29 O s : 3.775224 s : 3.775224 pz : 1.373360 p : 4.808540 px : 1.683237 py : 1.751944 dz2 : 0.002511 d : 0.020609 dxz : 0.003394 dyz : 0.007794 dx2y2 : 0.001869 dxy : 0.005041 f0 : 0.000206 f : 0.001331 f+1 : 0.000107 f-1 : 0.000401 f+2 : 0.000079 f-2 : 0.000328 f+3 : 0.000066 f-3 : 0.000144 30 O s : 3.826527 s : 3.826527 pz : 1.482530 p : 4.520012 px : 1.572656 py : 1.464826 dz2 : 0.004262 d : 0.026482 dxz : 0.006321 dyz : 0.003481 dx2y2 : 0.005687 dxy : 0.006732 f0 : 0.000138 f : 0.001725 f+1 : 0.000266 f-1 : 0.000218 f+2 : 0.000246 f-2 : 0.000347 f+3 : 0.000258 f-3 : 0.000251 31 O s : 3.826138 s : 3.826138 pz : 1.483022 p : 4.520435 px : 1.573143 py : 1.464270 dz2 : 0.004251 d : 0.026484 dxz : 0.006317 dyz : 0.003482 dx2y2 : 0.005694 dxy : 0.006740 f0 : 0.000137 f : 0.001726 f+1 : 0.000266 f-1 : 0.000219 f+2 : 0.000246 f-2 : 0.000347 f+3 : 0.000259 f-3 : 0.000252 32 O s : 3.775242 s : 3.775242 pz : 1.375047 p : 4.808128 px : 1.680834 py : 1.752247 dz2 : 0.002376 d : 0.020601 dxz : 0.003465 dyz : 0.007852 dx2y2 : 0.001921 dxy : 0.004988 f0 : 0.000193 f : 0.001329 f+1 : 0.000110 f-1 : 0.000408 f+2 : 0.000089 f-2 : 0.000322 f+3 : 0.000062 f-3 : 0.000145 33 O s : 3.844565 s : 3.844565 pz : 1.412213 p : 4.509177 px : 1.503022 py : 1.593942 dz2 : 0.005162 d : 0.026486 dxz : 0.007690 dyz : 0.003600 dx2y2 : 0.005011 dxy : 0.005022 f0 : 0.000212 f : 0.001731 f+1 : 0.000446 f-1 : 0.000102 f+2 : 0.000355 f-2 : 0.000304 f+3 : 0.000136 f-3 : 0.000177 34 O s : 3.845148 s : 3.845148 pz : 1.610669 p : 4.505591 px : 1.308257 py : 1.586666 dz2 : 0.002703 d : 0.026311 dxz : 0.007160 dyz : 0.001492 dx2y2 : 0.008069 dxy : 0.006886 f0 : 0.000214 f : 0.001738 f+1 : 0.000228 f-1 : 0.000058 f+2 : 0.000280 f-2 : 0.000108 f+3 : 0.000421 f-3 : 0.000429 35 O s : 3.821126 s : 3.821126 pz : 1.622031 p : 4.532773 px : 1.402549 py : 1.508193 dz2 : 0.003645 d : 0.026656 dxz : 0.005896 dyz : 0.002187 dx2y2 : 0.007634 dxy : 0.007293 f0 : 0.000171 f : 0.001750 f+1 : 0.000235 f-1 : 0.000123 f+2 : 0.000175 f-2 : 0.000199 f+3 : 0.000446 f-3 : 0.000400 SPIN 0 Cus : -0.008953 s : -0.008953 pz : -0.005061 p : -0.012235 px : -0.001999 py : -0.005175 dz2 : 0.073293 d : 0.641735 dxz : 0.003046 dyz : 0.479641 dx2y2 : 0.011362 dxy : 0.074393 f0 : -0.000003 f : 0.000008 f+1 : 0.000002 f-1 : -0.000003 f+2 : 0.000002 f-2 : 0.000004 f+3 : 0.000004 f-3 : 0.000002 1 Cus : 0.008965 s : 0.008965 pz : 0.005065 p : 0.012234 px : 0.001995 py : 0.005174 dz2 : -0.074303 d : -0.641606 dxz : -0.002931 dyz : -0.478765 dx2y2 : -0.011352 dxy : -0.074254 f0 : 0.000003 f : -0.000008 f+1 : -0.000002 f-1 : 0.000003 f+2 : -0.000002 f-2 : -0.000004 f+3 : -0.000004 f-3 : -0.000003 2 C s : 0.000071 s : 0.000071 pz : -0.001421 p : 0.000109 px : 0.001293 py : 0.000238 dz2 : -0.000006 d : -0.000026 dxz : -0.000091 dyz : -0.000030 dx2y2 : -0.000014 dxy : 0.000115 f0 : 0.000004 f : 0.000001 f+1 : -0.000008 f-1 : 0.000003 f+2 : 0.000000 f-2 : -0.000001 f+3 : 0.000001 f-3 : 0.000002 3 C s : -0.000071 s : -0.000071 pz : -0.000340 p : -0.000176 px : 0.001029 py : -0.000865 dz2 : 0.000110 d : 0.000068 dxz : -0.000043 dyz : -0.000076 dx2y2 : 0.000060 dxy : 0.000018 f0 : -0.000001 f : -0.000000 f+1 : 0.000000 f-1 : 0.000002 f+2 : 0.000002 f-2 : -0.000007 f+3 : -0.000004 f-3 : 0.000009 4 C s : -0.000134 s : -0.000134 pz : -0.001771 p : 0.000148 px : 0.001108 py : 0.000812 dz2 : -0.000947 d : -0.000018 dxz : 0.001228 dyz : -0.000059 dx2y2 : -0.000074 dxy : -0.000166 f0 : 0.000006 f : -0.000004 f+1 : -0.000016 f-1 : 0.000006 f+2 : 0.000008 f-2 : -0.000010 f+3 : 0.000002 f-3 : 0.000000 5 C s : 0.000105 s : 0.000105 pz : -0.001326 p : -0.000181 px : 0.002435 py : -0.001290 dz2 : -0.000093 d : -0.000017 dxz : 0.000717 dyz : -0.000591 dx2y2 : -0.001410 dxy : 0.001360 f0 : -0.000003 f : 0.000004 f+1 : 0.000000 f-1 : 0.000002 f+2 : 0.000018 f-2 : -0.000012 f+3 : -0.000019 f-3 : 0.000018 6 C s : -0.000113 s : -0.000113 pz : 0.001305 p : 0.000150 px : -0.002459 py : 0.001305 dz2 : 0.000094 d : 0.000026 dxz : -0.000712 dyz : 0.000590 dx2y2 : 0.001419 dxy : -0.001364 f0 : 0.000003 f : -0.000004 f+1 : -0.000000 f-1 : -0.000001 f+2 : -0.000018 f-2 : 0.000012 f+3 : 0.000019 f-3 : -0.000018 7 C s : 0.000146 s : 0.000146 pz : 0.001820 p : -0.000116 px : -0.001114 py : -0.000822 dz2 : 0.000949 d : 0.000006 dxz : -0.001236 dyz : 0.000051 dx2y2 : 0.000071 dxy : 0.000172 f0 : -0.000007 f : 0.000002 f+1 : 0.000015 f-1 : -0.000006 f+2 : -0.000008 f-2 : 0.000010 f+3 : -0.000002 f-3 : -0.000000 8 C s : 0.000066 s : 0.000066 pz : 0.000339 p : 0.000171 px : -0.001051 py : 0.000884 dz2 : -0.000108 d : -0.000066 dxz : 0.000043 dyz : 0.000078 dx2y2 : -0.000061 dxy : -0.000017 f0 : 0.000001 f : 0.000000 f+1 : -0.000000 f-1 : -0.000002 f+2 : -0.000002 f-2 : 0.000007 f+3 : 0.000004 f-3 : -0.000009 9 C s : -0.000093 s : -0.000093 pz : 0.001436 p : -0.000156 px : -0.001364 py : -0.000229 dz2 : 0.000007 d : 0.000040 dxz : 0.000093 dyz : 0.000032 dx2y2 : 0.000018 dxy : -0.000110 f0 : -0.000004 f : -0.000001 f+1 : 0.000008 f-1 : -0.000003 f+2 : -0.000000 f-2 : 0.000001 f+3 : -0.000001 f-3 : -0.000002 10 H s : -0.002014 s : -0.002014 pz : -0.000005 p : -0.000014 px : -0.000011 py : 0.000002 11 H s : 0.000124 s : 0.000124 pz : -0.000009 p : 0.000001 px : 0.000005 py : 0.000005 12 H s : 0.001791 s : 0.001791 pz : 0.000035 p : 0.000014 px : -0.000007 py : -0.000014 13 H s : -0.001742 s : -0.001742 pz : 0.000015 p : -0.000015 px : -0.000012 py : -0.000018 14 H s : 0.002059 s : 0.002059 pz : 0.000001 p : 0.000012 px : -0.000020 py : 0.000031 15 H s : -0.000168 s : -0.000168 pz : -0.000007 p : -0.000003 px : 0.000005 py : -0.000000 16 H s : -0.000137 s : -0.000137 pz : -0.000001 p : -0.000004 px : -0.000003 py : -0.000000 17 H s : -0.000136 s : -0.000136 pz : 0.000001 p : -0.000005 px : -0.000005 py : -0.000000 18 H s : 0.000134 s : 0.000134 pz : -0.000001 p : 0.000005 px : 0.000005 py : 0.000000 19 H s : 0.000139 s : 0.000139 pz : 0.000001 p : 0.000004 px : 0.000003 py : 0.000000 20 H s : 0.000157 s : 0.000157 pz : 0.000007 p : 0.000002 px : -0.000005 py : 0.000000 21 H s : -0.002048 s : -0.002048 pz : -0.000001 p : -0.000012 px : 0.000020 py : -0.000031 22 H s : 0.001758 s : 0.001758 pz : -0.000015 p : 0.000015 px : 0.000012 py : 0.000018 23 H s : -0.001738 s : -0.001738 pz : -0.000035 p : -0.000015 px : 0.000006 py : 0.000014 24 H s : -0.000181 s : -0.000181 pz : 0.000010 p : -0.000002 px : -0.000005 py : -0.000007 25 H s : 0.002058 s : 0.002058 pz : 0.000004 p : 0.000013 px : 0.000011 py : -0.000001 26 O s : 0.004692 s : 0.004692 pz : 0.055784 p : 0.079609 px : 0.000180 py : 0.023645 dz2 : -0.000039 d : 0.000371 dxz : 0.000164 dyz : 0.000179 dx2y2 : -0.000001 dxy : 0.000066 f0 : -0.000004 f : -0.000011 f+1 : -0.000013 f-1 : 0.000008 f+2 : 0.000008 f-2 : 0.000001 f+3 : -0.000007 f-3 : -0.000004 27 O s : 0.004765 s : 0.004765 pz : 0.026932 p : 0.080872 px : 0.001118 py : 0.052822 dz2 : 0.000022 d : 0.000388 dxz : 0.000108 dyz : 0.000021 dx2y2 : -0.000066 dxy : 0.000302 f0 : -0.000002 f : -0.000012 f+1 : -0.000003 f-1 : 0.000004 f+2 : 0.000003 f-2 : 0.000002 f+3 : -0.000015 f-3 : 0.000000 28 O s : -0.004703 s : -0.004703 pz : -0.042332 p : -0.080596 px : -0.008534 py : -0.029730 dz2 : -0.000191 d : -0.000384 dxz : 0.000055 dyz : -0.000186 dx2y2 : -0.000053 dxy : -0.000009 f0 : 0.000003 f : 0.000011 f+1 : 0.000002 f-1 : -0.000007 f+2 : 0.000007 f-2 : -0.000001 f+3 : 0.000003 f-3 : 0.000004 29 O s : 0.000189 s : 0.000189 pz : 0.000063 p : 0.000251 px : 0.000209 py : -0.000022 dz2 : -0.000009 d : -0.000057 dxz : -0.000019 dyz : -0.000003 dx2y2 : -0.000011 dxy : -0.000015 f0 : -0.000000 f : -0.000001 f+1 : -0.000000 f-1 : -0.000000 f+2 : -0.000000 f-2 : -0.000000 f+3 : -0.000000 f-3 : -0.000000 30 O s : -0.004623 s : -0.004623 pz : -0.017613 p : -0.079887 px : -0.018638 py : -0.043636 dz2 : 0.000045 d : -0.000369 dxz : 0.000015 dyz : -0.000263 dx2y2 : -0.000249 dxy : 0.000083 f0 : -0.000003 f : 0.000011 f+1 : 0.000007 f-1 : -0.000007 f+2 : 0.000004 f-2 : -0.000005 f+3 : -0.000001 f-3 : 0.000016 31 O s : 0.004637 s : 0.004637 pz : 0.017675 p : 0.080022 px : 0.018740 py : 0.043607 dz2 : -0.000045 d : 0.000370 dxz : -0.000015 dyz : 0.000264 dx2y2 : 0.000249 dxy : -0.000083 f0 : 0.000003 f : -0.000011 f+1 : -0.000007 f-1 : 0.000007 f+2 : -0.000004 f-2 : 0.000005 f+3 : 0.000001 f-3 : -0.000016 32 O s : -0.000189 s : -0.000189 pz : -0.000064 p : -0.000251 px : -0.000209 py : 0.000022 dz2 : 0.000009 d : 0.000057 dxz : 0.000019 dyz : 0.000003 dx2y2 : 0.000012 dxy : 0.000015 f0 : 0.000000 f : 0.000001 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 33 O s : 0.004698 s : 0.004698 pz : 0.042253 p : 0.080470 px : 0.008468 py : 0.029750 dz2 : 0.000191 d : 0.000385 dxz : -0.000054 dyz : 0.000186 dx2y2 : 0.000053 dxy : 0.000009 f0 : -0.000003 f : -0.000012 f+1 : -0.000002 f-1 : 0.000007 f+2 : -0.000007 f-2 : 0.000001 f+3 : -0.000003 f-3 : -0.000004 34 O s : -0.004749 s : -0.004749 pz : -0.026802 p : -0.080739 px : -0.001115 py : -0.052821 dz2 : -0.000022 d : -0.000387 dxz : -0.000107 dyz : -0.000020 dx2y2 : 0.000066 dxy : -0.000303 f0 : 0.000002 f : 0.000012 f+1 : 0.000003 f-1 : -0.000004 f+2 : -0.000002 f-2 : -0.000002 f+3 : 0.000015 f-3 : -0.000000 35 O s : -0.004698 s : -0.004698 pz : -0.056115 p : -0.079904 px : -0.000184 py : -0.023605 dz2 : 0.000039 d : -0.000370 dxz : -0.000164 dyz : -0.000180 dx2y2 : 0.000000 dxy : -0.000065 f0 : 0.000004 f : 0.000011 f+1 : 0.000013 f-1 : -0.000008 f+2 : -0.000008 f-2 : -0.000001 f+3 : 0.000007 f-3 : 0.000004 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 Cu: -0.049823 0.652464 1 Cu: -0.049993 -0.652350 2 C : -0.248324 0.000006 3 C : -0.248584 -0.000005 4 C : -0.511348 -0.000028 5 C : -0.512011 0.000079 6 C : -0.512039 -0.000067 7 C : -0.511479 0.000053 8 C : -0.248610 0.000009 9 C : -0.248381 -0.000028 10 H : 0.133897 -0.001089 11 H : 0.146853 0.000073 12 H : 0.135652 0.000980 13 H : 0.135712 -0.000959 14 H : 0.133532 0.001119 15 H : 0.146731 -0.000104 16 H : 0.198212 -0.000122 17 H : 0.198427 -0.000121 18 H : 0.198378 0.000120 19 H : 0.198200 0.000123 20 H : 0.146752 0.000097 21 H : 0.133597 -0.001114 22 H : 0.135616 0.000966 23 H : 0.136071 -0.000956 24 H : 0.146818 -0.000107 25 H : 0.133516 0.001109 26 O : 0.119461 0.073096 27 O : 0.121111 0.073820 28 O : 0.119943 -0.073622 29 O : -0.139100 -0.000653 30 O : 0.119637 -0.073326 31 O : 0.119731 0.073417 32 O : -0.139108 0.000654 33 O : 0.120265 0.073526 34 O : 0.121042 -0.073734 35 O : 0.119646 -0.073325 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 Cus : 6.301176 s : 6.301176 pz : 4.207233 p : 12.578102 px : 4.161003 py : 4.209866 dz2 : 2.066937 d : 10.170077 dxz : 2.112919 dyz : 1.790522 dx2y2 : 2.137175 dxy : 2.062525 f0 : 0.000061 f : 0.000468 f+1 : 0.000024 f-1 : 0.000120 f+2 : 0.000101 f-2 : 0.000071 f+3 : 0.000059 f-3 : 0.000032 1 Cus : 6.301242 s : 6.301242 pz : 4.207266 p : 12.578036 px : 4.160915 py : 4.209855 dz2 : 2.066161 d : 10.170247 dxz : 2.113207 dyz : 1.791075 dx2y2 : 2.137071 dxy : 2.062733 f0 : 0.000061 f : 0.000468 f+1 : 0.000025 f-1 : 0.000121 f+2 : 0.000101 f-2 : 0.000070 f+3 : 0.000059 f-3 : 0.000032 2 C s : 2.836720 s : 2.836720 pz : 1.033806 p : 3.162570 px : 1.074012 py : 1.054752 dz2 : 0.047087 d : 0.224718 dxz : 0.043933 dyz : 0.059891 dx2y2 : 0.018947 dxy : 0.054860 f0 : 0.004498 f : 0.024315 f+1 : 0.003478 f-1 : 0.004744 f+2 : 0.003887 f-2 : 0.003533 f+3 : 0.002050 f-3 : 0.002126 3 C s : 2.836398 s : 2.836398 pz : 1.058198 p : 3.162667 px : 1.069235 py : 1.035234 dz2 : 0.033306 d : 0.225194 dxz : 0.038870 dyz : 0.059782 dx2y2 : 0.064497 dxy : 0.028738 f0 : 0.002483 f : 0.024325 f+1 : 0.003163 f-1 : 0.003431 f+2 : 0.003765 f-2 : 0.003479 f+3 : 0.004700 f-3 : 0.003304 4 C s : 2.749708 s : 2.749708 pz : 0.924887 p : 2.637381 px : 0.909814 py : 0.802679 dz2 : 0.183108 d : 0.964413 dxz : 0.252253 dyz : 0.120034 dx2y2 : 0.208097 dxy : 0.200921 f0 : 0.024725 f : 0.159845 f+1 : 0.031882 f-1 : 0.008490 f+2 : 0.018787 f-2 : 0.030242 f+3 : 0.027969 f-3 : 0.017749 5 C s : 2.749713 s : 2.749713 pz : 0.797051 p : 2.637723 px : 0.932173 py : 0.908499 dz2 : 0.121296 d : 0.964752 dxz : 0.226217 dyz : 0.098384 dx2y2 : 0.263874 dxy : 0.254980 f0 : 0.014521 f : 0.159823 f+1 : 0.018198 f-1 : 0.011736 f+2 : 0.027321 f-2 : 0.017931 f+3 : 0.034911 f-3 : 0.035204 6 C s : 2.749718 s : 2.749718 pz : 0.796892 p : 2.637763 px : 0.932300 py : 0.908570 dz2 : 0.121007 d : 0.964735 dxz : 0.226207 dyz : 0.098321 dx2y2 : 0.264002 dxy : 0.255198 f0 : 0.014477 f : 0.159824 f+1 : 0.018215 f-1 : 0.011715 f+2 : 0.027309 f-2 : 0.017922 f+3 : 0.034864 f-3 : 0.035321 7 C s : 2.749741 s : 2.749741 pz : 0.925137 p : 2.637493 px : 0.909603 py : 0.802753 dz2 : 0.183305 d : 0.964409 dxz : 0.252110 dyz : 0.120293 dx2y2 : 0.208089 dxy : 0.200612 f0 : 0.024758 f : 0.159837 f+1 : 0.031875 f-1 : 0.008521 f+2 : 0.018782 f-2 : 0.030266 f+3 : 0.027868 f-3 : 0.017767 8 C s : 2.836400 s : 2.836400 pz : 1.058133 p : 3.162686 px : 1.069291 py : 1.035262 dz2 : 0.032629 d : 0.225198 dxz : 0.039476 dyz : 0.060131 dx2y2 : 0.064276 dxy : 0.028687 f0 : 0.002503 f : 0.024325 f+1 : 0.003117 f-1 : 0.003471 f+2 : 0.003784 f-2 : 0.003425 f+3 : 0.004674 f-3 : 0.003351 9 C s : 2.836768 s : 2.836768 pz : 1.033763 p : 3.162703 px : 1.074067 py : 1.054874 dz2 : 0.046124 d : 0.224600 dxz : 0.046384 dyz : 0.058947 dx2y2 : 0.019874 dxy : 0.053271 f0 : 0.004625 f : 0.024309 f+1 : 0.003314 f-1 : 0.004715 f+2 : 0.003771 f-2 : 0.003672 f+3 : 0.002241 f-3 : 0.001971 10 H s : 0.804586 s : 0.804586 pz : 0.015203 p : 0.061517 px : 0.030868 py : 0.015445 11 H s : 0.791460 s : 0.791460 pz : 0.023072 p : 0.061686 px : 0.016814 py : 0.021800 12 H s : 0.802813 s : 0.802813 pz : 0.013035 p : 0.061536 px : 0.023274 py : 0.025227 13 H s : 0.802662 s : 0.802662 pz : 0.028725 p : 0.061626 px : 0.019963 py : 0.012939 14 H s : 0.804957 s : 0.804957 pz : 0.013571 p : 0.061511 px : 0.035607 py : 0.012334 15 H s : 0.791641 s : 0.791641 pz : 0.021887 p : 0.061628 px : 0.013608 py : 0.026133 16 H s : 0.645666 s : 0.645666 pz : 0.070727 p : 0.156122 px : 0.036174 py : 0.049221 17 H s : 0.645433 s : 0.645433 pz : 0.044533 p : 0.156140 px : 0.059544 py : 0.052063 18 H s : 0.645452 s : 0.645452 pz : 0.044814 p : 0.156169 px : 0.059813 py : 0.051543 19 H s : 0.645707 s : 0.645707 pz : 0.070299 p : 0.156093 px : 0.036072 py : 0.049722 20 H s : 0.791614 s : 0.791614 pz : 0.021987 p : 0.061634 px : 0.013551 py : 0.026096 21 H s : 0.804887 s : 0.804887 pz : 0.013662 p : 0.061517 px : 0.035499 py : 0.012355 22 H s : 0.802777 s : 0.802777 pz : 0.028516 p : 0.061608 px : 0.020122 py : 0.012969 23 H s : 0.802365 s : 0.802365 pz : 0.013144 p : 0.061563 px : 0.022534 py : 0.025885 24 H s : 0.791502 s : 0.791502 pz : 0.022708 p : 0.061679 px : 0.017415 py : 0.021556 25 H s : 0.804968 s : 0.804968 pz : 0.015486 p : 0.061517 px : 0.030993 py : 0.015037 26 O s : 3.351027 s : 3.351027 pz : 1.527259 p : 4.454332 px : 1.476121 py : 1.450953 dz2 : 0.010410 d : 0.069828 dxz : 0.015419 dyz : 0.007572 dx2y2 : 0.017896 dxy : 0.018530 f0 : 0.000656 f : 0.005351 f+1 : 0.000784 f-1 : 0.000299 f+2 : 0.000492 f-2 : 0.000667 f+3 : 0.001095 f-3 : 0.001358 27 O s : 3.350958 s : 3.350958 pz : 1.500563 p : 4.452492 px : 1.446780 py : 1.505149 dz2 : 0.008566 d : 0.070075 dxz : 0.014788 dyz : 0.003998 dx2y2 : 0.023174 dxy : 0.019550 f0 : 0.000482 f : 0.005364 f+1 : 0.000836 f-1 : 0.000205 f+2 : 0.000786 f-2 : 0.000189 f+3 : 0.001364 f-3 : 0.001502 28 O s : 3.351321 s : 3.351321 pz : 1.435744 p : 4.453422 px : 1.526690 py : 1.490988 dz2 : 0.014725 d : 0.069973 dxz : 0.022948 dyz : 0.010332 dx2y2 : 0.012850 dxy : 0.009118 f0 : 0.000602 f : 0.005342 f+1 : 0.001440 f-1 : 0.000222 f+2 : 0.001244 f-2 : 0.000840 f+3 : 0.000541 f-3 : 0.000453 29 O s : 3.403395 s : 3.403395 pz : 1.352907 p : 4.700778 px : 1.631950 py : 1.715920 dz2 : 0.005499 d : 0.032566 dxz : 0.007013 dyz : 0.011490 dx2y2 : 0.002820 dxy : 0.005745 f0 : 0.000334 f : 0.002362 f+1 : 0.000142 f-1 : 0.000740 f+2 : 0.000158 f-2 : 0.000694 f+3 : 0.000069 f-3 : 0.000225 30 O s : 3.351762 s : 3.351762 pz : 1.443845 p : 4.453471 px : 1.559271 py : 1.450355 dz2 : 0.008625 d : 0.069798 dxz : 0.014501 dyz : 0.013600 dx2y2 : 0.016236 dxy : 0.016837 f0 : 0.000473 f : 0.005333 f+1 : 0.000616 f-1 : 0.000406 f+2 : 0.000794 f-2 : 0.001239 f+3 : 0.000917 f-3 : 0.000889 31 O s : 3.351665 s : 3.351665 pz : 1.443941 p : 4.453449 px : 1.559371 py : 1.450137 dz2 : 0.008621 d : 0.069821 dxz : 0.014469 dyz : 0.013600 dx2y2 : 0.016253 dxy : 0.016879 f0 : 0.000473 f : 0.005335 f+1 : 0.000614 f-1 : 0.000406 f+2 : 0.000791 f-2 : 0.001239 f+3 : 0.000919 f-3 : 0.000893 32 O s : 3.403451 s : 3.403451 pz : 1.354451 p : 4.700729 px : 1.629903 py : 1.716374 dz2 : 0.005276 d : 0.032567 dxz : 0.007138 dyz : 0.011590 dx2y2 : 0.002906 dxy : 0.005657 f0 : 0.000313 f : 0.002362 f+1 : 0.000147 f-1 : 0.000752 f+2 : 0.000173 f-2 : 0.000684 f+3 : 0.000064 f-3 : 0.000229 33 O s : 3.351225 s : 3.351225 pz : 1.435666 p : 4.453190 px : 1.526454 py : 1.491070 dz2 : 0.014746 d : 0.069977 dxz : 0.022966 dyz : 0.010338 dx2y2 : 0.012826 dxy : 0.009100 f0 : 0.000603 f : 0.005343 f+1 : 0.001443 f-1 : 0.000222 f+2 : 0.001245 f-2 : 0.000840 f+3 : 0.000539 f-3 : 0.000451 34 O s : 3.351088 s : 3.351088 pz : 1.500397 p : 4.452470 px : 1.446710 py : 1.505363 dz2 : 0.008555 d : 0.070038 dxz : 0.014777 dyz : 0.003976 dx2y2 : 0.023192 dxy : 0.019538 f0 : 0.000481 f : 0.005361 f+1 : 0.000835 f-1 : 0.000204 f+2 : 0.000786 f-2 : 0.000187 f+3 : 0.001365 f-3 : 0.001502 35 O s : 3.351096 s : 3.351096 pz : 1.527399 p : 4.454056 px : 1.476060 py : 1.450596 dz2 : 0.010432 d : 0.069852 dxz : 0.015403 dyz : 0.007600 dx2y2 : 0.017863 dxy : 0.018553 f0 : 0.000657 f : 0.005350 f+1 : 0.000783 f-1 : 0.000301 f+2 : 0.000489 f-2 : 0.000669 f+3 : 0.001094 f-3 : 0.001358 SPIN 0 Cus : -0.003545 s : -0.003545 pz : -0.002766 p : -0.006017 px : -0.000341 py : -0.002909 dz2 : 0.075917 d : 0.662014 dxz : 0.004693 dyz : 0.490459 dx2y2 : 0.013786 dxy : 0.077159 f0 : -0.000002 f : 0.000012 f+1 : 0.000002 f-1 : -0.000002 f+2 : 0.000003 f-2 : 0.000005 f+3 : 0.000004 f-3 : 0.000003 1 Cus : 0.003550 s : 0.003550 pz : 0.002769 p : 0.006020 px : 0.000339 py : 0.002912 dz2 : -0.076954 d : -0.661908 dxz : -0.004575 dyz : -0.489585 dx2y2 : -0.013775 dxy : -0.077020 f0 : 0.000002 f : -0.000012 f+1 : -0.000002 f-1 : 0.000002 f+2 : -0.000003 f-2 : -0.000005 f+3 : -0.000004 f-3 : -0.000003 2 C s : 0.000006 s : 0.000006 pz : -0.001298 p : 0.000062 px : 0.001018 py : 0.000342 dz2 : 0.000033 d : -0.000066 dxz : -0.000278 dyz : -0.000060 dx2y2 : -0.000081 dxy : 0.000320 f0 : 0.000007 f : 0.000004 f+1 : -0.000030 f-1 : 0.000005 f+2 : 0.000004 f-2 : 0.000021 f+3 : -0.000002 f-3 : -0.000000 3 C s : -0.000012 s : -0.000012 pz : -0.000494 p : -0.000107 px : 0.001154 py : -0.000767 dz2 : 0.000269 d : 0.000120 dxz : -0.000179 dyz : -0.000188 dx2y2 : 0.000216 dxy : 0.000003 f0 : -0.000002 f : -0.000006 f+1 : -0.000008 f-1 : 0.000011 f+2 : -0.000011 f-2 : -0.000023 f+3 : -0.000008 f-3 : 0.000035 4 C s : 0.000007 s : 0.000007 pz : -0.000622 p : 0.000017 px : 0.000438 py : 0.000201 dz2 : -0.002965 d : -0.000046 dxz : 0.003455 dyz : -0.000176 dx2y2 : -0.000129 dxy : -0.000231 f0 : 0.000161 f : -0.000006 f+1 : -0.000456 f-1 : 0.000036 f+2 : 0.000175 f-2 : -0.000051 f+3 : 0.000139 f-3 : -0.000011 5 C s : -0.000000 s : -0.000000 pz : -0.000379 p : 0.000017 px : 0.000772 py : -0.000377 dz2 : -0.000302 d : 0.000055 dxz : 0.002201 dyz : -0.002060 dx2y2 : -0.003967 dxy : 0.004183 f0 : 0.000073 f : 0.000007 f+1 : -0.000056 f-1 : -0.000029 f+2 : 0.000089 f-2 : -0.000214 f+3 : -0.000363 f-3 : 0.000508 6 C s : -0.000002 s : -0.000002 pz : 0.000367 p : -0.000027 px : -0.000780 py : 0.000387 dz2 : 0.000306 d : -0.000038 dxz : -0.002190 dyz : 0.002054 dx2y2 : 0.003988 dxy : -0.004197 f0 : -0.000073 f : -0.000001 f+1 : 0.000057 f-1 : 0.000030 f+2 : -0.000087 f-2 : 0.000215 f+3 : 0.000365 f-3 : -0.000507 7 C s : -0.000003 s : -0.000003 pz : 0.000647 p : 0.000018 px : -0.000425 py : -0.000204 dz2 : 0.002979 d : 0.000045 dxz : -0.003464 dyz : 0.000162 dx2y2 : 0.000115 dxy : 0.000253 f0 : -0.000165 f : -0.000007 f+1 : 0.000453 f-1 : -0.000037 f+2 : -0.000175 f-2 : 0.000047 f+3 : -0.000142 f-3 : 0.000012 8 C s : 0.000012 s : 0.000012 pz : 0.000490 p : 0.000105 px : -0.001167 py : 0.000782 dz2 : -0.000265 d : -0.000113 dxz : 0.000179 dyz : 0.000191 dx2y2 : -0.000217 dxy : -0.000000 f0 : 0.000002 f : 0.000006 f+1 : 0.000008 f-1 : -0.000011 f+2 : 0.000011 f-2 : 0.000022 f+3 : 0.000009 f-3 : -0.000035 9 C s : -0.000013 s : -0.000013 pz : 0.001305 p : -0.000105 px : -0.001062 py : -0.000348 dz2 : -0.000032 d : 0.000096 dxz : 0.000283 dyz : 0.000064 dx2y2 : 0.000093 dxy : -0.000312 f0 : -0.000007 f : -0.000007 f+1 : 0.000030 f-1 : -0.000005 f+2 : -0.000003 f-2 : -0.000023 f+3 : 0.000002 f-3 : -0.000000 10 H s : -0.001088 s : -0.001088 pz : -0.000025 p : -0.000001 px : 0.000010 py : 0.000015 11 H s : 0.000071 s : 0.000071 pz : -0.000032 p : 0.000002 px : 0.000018 py : 0.000016 12 H s : 0.000974 s : 0.000974 pz : 0.000066 p : 0.000006 px : -0.000014 py : -0.000046 13 H s : -0.000950 s : -0.000950 pz : 0.000050 p : -0.000008 px : -0.000008 py : -0.000050 14 H s : 0.001120 s : 0.001120 pz : -0.000005 p : -0.000001 px : -0.000060 py : 0.000064 15 H s : -0.000100 s : -0.000100 pz : -0.000024 p : -0.000004 px : 0.000027 py : -0.000008 16 H s : -0.000098 s : -0.000098 pz : -0.000012 p : -0.000024 px : -0.000012 py : -0.000001 17 H s : -0.000096 s : -0.000096 pz : 0.000005 p : -0.000025 px : -0.000029 py : -0.000001 18 H s : 0.000095 s : 0.000095 pz : -0.000005 p : 0.000025 px : 0.000029 py : 0.000001 19 H s : 0.000099 s : 0.000099 pz : 0.000012 p : 0.000024 px : 0.000012 py : 0.000000 20 H s : 0.000093 s : 0.000093 pz : 0.000023 p : 0.000004 px : -0.000028 py : 0.000009 21 H s : -0.001115 s : -0.001115 pz : 0.000006 p : 0.000001 px : 0.000059 py : -0.000064 22 H s : 0.000958 s : 0.000958 pz : -0.000050 p : 0.000008 px : 0.000008 py : 0.000050 23 H s : -0.000948 s : -0.000948 pz : -0.000065 p : -0.000008 px : 0.000011 py : 0.000047 24 H s : -0.000104 s : -0.000104 pz : 0.000035 p : -0.000004 px : -0.000019 py : -0.000019 25 H s : 0.001110 s : 0.001110 pz : 0.000022 p : -0.000001 px : -0.000010 py : -0.000012 26 O s : 0.004926 s : 0.004926 pz : 0.046718 p : 0.067464 px : 0.000229 py : 0.020518 dz2 : -0.000036 d : 0.000619 dxz : -0.000020 dyz : 0.000598 dx2y2 : -0.000041 dxy : 0.000118 f0 : -0.000001 f : 0.000087 f+1 : 0.000007 f-1 : 0.000042 f+2 : 0.000009 f-2 : 0.000021 f+3 : 0.000009 f-3 : 0.000001 27 O s : 0.004926 s : 0.004926 pz : 0.022370 p : 0.068187 px : 0.001478 py : 0.044339 dz2 : 0.000062 d : 0.000619 dxz : 0.000036 dyz : 0.000449 dx2y2 : -0.000130 dxy : 0.000201 f0 : 0.000021 f : 0.000087 f+1 : -0.000001 f-1 : 0.000001 f+2 : 0.000004 f-2 : 0.000024 f+3 : 0.000037 f-3 : 0.000001 28 O s : -0.004907 s : -0.004907 pz : -0.036623 p : -0.068010 px : -0.006417 py : -0.024970 dz2 : -0.000141 d : -0.000618 dxz : 0.000130 dyz : -0.000612 dx2y2 : 0.000013 dxy : -0.000008 f0 : -0.000008 f : -0.000087 f+1 : 0.000002 f-1 : -0.000052 f+2 : -0.000029 f-2 : -0.000002 f+3 : 0.000000 f-3 : 0.000002 29 O s : -0.000163 s : -0.000163 pz : -0.000059 p : -0.000321 px : -0.000146 py : -0.000117 dz2 : -0.000024 d : -0.000163 dxz : -0.000050 dyz : -0.000004 dx2y2 : -0.000041 dxy : -0.000044 f0 : -0.000001 f : -0.000005 f+1 : -0.000001 f-1 : -0.000000 f+2 : -0.000001 f-2 : -0.000001 f+3 : -0.000001 f-3 : -0.000001 30 O s : -0.004902 s : -0.004902 pz : -0.015519 p : -0.067726 px : -0.014516 py : -0.037691 dz2 : 0.000000 d : -0.000611 dxz : 0.000041 dyz : -0.000675 dx2y2 : -0.000060 dxy : 0.000083 f0 : -0.000004 f : -0.000087 f+1 : 0.000003 f-1 : -0.000008 f+2 : -0.000048 f-2 : -0.000018 f+3 : -0.000002 f-3 : -0.000011 31 O s : 0.004900 s : 0.004900 pz : 0.015563 p : 0.067819 px : 0.014597 py : 0.037659 dz2 : -0.000000 d : 0.000611 dxz : -0.000041 dyz : 0.000676 dx2y2 : 0.000059 dxy : -0.000082 f0 : 0.000004 f : 0.000087 f+1 : -0.000003 f-1 : 0.000008 f+2 : 0.000048 f-2 : 0.000018 f+3 : 0.000002 f-3 : 0.000011 32 O s : 0.000164 s : 0.000164 pz : 0.000059 p : 0.000322 px : 0.000146 py : 0.000117 dz2 : 0.000024 d : 0.000163 dxz : 0.000050 dyz : 0.000004 dx2y2 : 0.000041 dxy : 0.000043 f0 : 0.000001 f : 0.000005 f+1 : 0.000001 f-1 : 0.000000 f+2 : 0.000001 f-2 : 0.000001 f+3 : 0.000001 f-3 : 0.000001 33 O s : 0.004917 s : 0.004917 pz : 0.036563 p : 0.067901 px : 0.006364 py : 0.024974 dz2 : 0.000141 d : 0.000621 dxz : -0.000129 dyz : 0.000614 dx2y2 : -0.000013 dxy : 0.000008 f0 : 0.000008 f : 0.000087 f+1 : -0.000002 f-1 : 0.000052 f+2 : 0.000029 f-2 : 0.000002 f+3 : -0.000000 f-3 : -0.000002 34 O s : -0.004927 s : -0.004927 pz : -0.022273 p : -0.068101 px : -0.001482 py : -0.044346 dz2 : -0.000065 d : -0.000619 dxz : -0.000036 dyz : -0.000446 dx2y2 : 0.000130 dxy : -0.000203 f0 : -0.000021 f : -0.000087 f+1 : 0.000001 f-1 : -0.000001 f+2 : -0.000004 f-2 : -0.000024 f+3 : -0.000037 f-3 : -0.000001 35 O s : -0.004914 s : -0.004914 pz : -0.046995 p : -0.067709 px : -0.000231 py : -0.020482 dz2 : 0.000034 d : -0.000615 dxz : 0.000022 dyz : -0.000596 dx2y2 : 0.000041 dxy : -0.000116 f0 : 0.000001 f : -0.000087 f+1 : -0.000007 f-1 : -0.000042 f+2 : -0.000009 f-2 : -0.000021 f+3 : -0.000009 f-3 : -0.000001 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 Cu 28.7696 29.0000 0.2304 3.1767 2.7492 0.4275 1 Cu 28.7692 29.0000 0.2308 3.1757 2.7483 0.4274 2 C 6.3785 6.0000 -0.3785 3.8845 3.8844 0.0000 3 C 6.3710 6.0000 -0.3710 3.8925 3.8924 0.0000 4 C 5.5175 6.0000 0.4825 3.9636 3.9635 0.0001 5 C 5.5224 6.0000 0.4776 3.9768 3.9767 0.0001 6 C 5.5227 6.0000 0.4773 3.9777 3.9776 0.0001 7 C 5.5192 6.0000 0.4808 3.9668 3.9666 0.0001 8 C 6.3715 6.0000 -0.3715 3.8928 3.8928 0.0000 9 C 6.3775 6.0000 -0.3775 3.8845 3.8844 0.0000 10 H 0.8536 1.0000 0.1464 0.9768 0.9768 0.0000 11 H 0.8401 1.0000 0.1599 0.9686 0.9686 0.0000 12 H 0.8467 1.0000 0.1533 0.9733 0.9733 0.0000 13 H 0.8502 1.0000 0.1498 0.9739 0.9739 0.0000 14 H 0.8531 1.0000 0.1469 0.9788 0.9788 0.0000 15 H 0.8399 1.0000 0.1601 0.9683 0.9683 0.0000 16 H 0.6182 1.0000 0.3818 0.8683 0.8683 0.0000 17 H 0.6148 1.0000 0.3852 0.8655 0.8655 0.0000 18 H 0.6149 1.0000 0.3851 0.8655 0.8655 0.0000 19 H 0.6185 1.0000 0.3815 0.8686 0.8686 0.0000 20 H 0.8397 1.0000 0.1603 0.9681 0.9681 0.0000 21 H 0.8532 1.0000 0.1468 0.9788 0.9788 0.0000 22 H 0.8502 1.0000 0.1498 0.9739 0.9739 0.0000 23 H 0.8468 1.0000 0.1532 0.9734 0.9733 0.0000 24 H 0.8396 1.0000 0.1604 0.9686 0.9686 0.0000 25 H 0.8542 1.0000 0.1458 0.9772 0.9772 0.0000 26 O 8.3830 8.0000 -0.3830 2.0716 2.0649 0.0067 27 O 8.3785 8.0000 -0.3785 2.0758 2.0690 0.0069 28 O 8.3823 8.0000 -0.3823 2.0811 2.0743 0.0068 29 O 8.6057 8.0000 -0.6057 1.9367 1.9367 0.0000 30 O 8.3747 8.0000 -0.3747 2.0742 2.0674 0.0067 31 O 8.3748 8.0000 -0.3748 2.0744 2.0677 0.0067 32 O 8.6053 8.0000 -0.6053 1.9371 1.9371 0.0000 33 O 8.3820 8.0000 -0.3820 2.0804 2.0736 0.0068 34 O 8.3788 8.0000 -0.3788 2.0756 2.0688 0.0069 35 O 8.3823 8.0000 -0.3823 2.0739 2.0672 0.0067 Mayer bond orders larger than 0.1 B( 0-Cu, 1-Cu) : 0.1564 B( 0-Cu, 26-O ) : 0.5160 B( 0-Cu, 27-O ) : 0.5495 B( 0-Cu, 29-O ) : 0.2821 B( 0-Cu, 31-O ) : 0.5225 B( 0-Cu, 33-O ) : 0.5482 B( 1-Cu, 28-O ) : 0.5483 B( 1-Cu, 30-O ) : 0.5222 B( 1-Cu, 32-O ) : 0.2822 B( 1-Cu, 34-O ) : 0.5483 B( 1-Cu, 35-O ) : 0.5163 B( 2-C , 4-C ) : 0.9897 B( 2-C , 10-H ) : 0.9687 B( 2-C , 11-H ) : 0.9324 B( 2-C , 12-H ) : 0.9652 B( 3-C , 5-C ) : 1.0079 B( 3-C , 13-H ) : 0.9609 B( 3-C , 14-H ) : 0.9662 B( 3-C , 15-H ) : 0.9322 B( 4-C , 26-O ) : 1.4783 B( 4-C , 28-O ) : 1.4502 B( 5-C , 27-O ) : 1.4461 B( 5-C , 30-O ) : 1.4760 B( 6-C , 8-C ) : 1.0077 B( 6-C , 31-O ) : 1.4759 B( 6-C , 34-O ) : 1.4467 B( 7-C , 9-C ) : 0.9906 B( 7-C , 33-O ) : 1.4504 B( 7-C , 35-O ) : 1.4798 B( 8-C , 20-H ) : 0.9321 B( 8-C , 21-H ) : 0.9662 B( 8-C , 22-H ) : 0.9611 B( 9-C , 23-H ) : 0.9638 B( 9-C , 24-H ) : 0.9324 B( 9-C , 25-H ) : 0.9696 B( 16-H , 29-O ) : 0.8550 B( 17-H , 29-O ) : 0.8530 B( 18-H , 32-O ) : 0.8531 B( 19-H , 32-O ) : 0.8552 ------- TIMINGS ------- Total SCF time: 4 hours 18 min 34 sec Total time .... 15514.789 sec Sum of individual times .... 13920.793 sec ( 89.7%) Fock matrix formation .... 13070.789 sec ( 84.2%) Coulomb formation .... 11821.701 sec ( 90.4% of F) Split-RI-J .... 581.567 sec ( 4.4% of F) Chain of spheres X .... 12741.074 sec ( 97.5% of F) COS-X 1 center corr. .... 2.513 sec ( 0.0% of F) XC integration .... 1243.418 sec ( 9.5% of F) Basis function eval. .... 47.296 sec ( 3.8% of XC) Density eval. .... 554.400 sec ( 44.6% of XC) XC-Functional eval. .... 12.064 sec ( 1.0% of XC) XC-Potential eval. .... 601.807 sec ( 48.4% of XC) Diagonalization .... 156.203 sec ( 1.0%) Density matrix formation .... 5.211 sec ( 0.0%) Population analysis .... 6.693 sec ( 0.0%) Initial guess .... 14.976 sec ( 0.1%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 29.238 sec ( 0.2%) Grid generation .... 45.225 sec ( 0.3%) COSMO(total) .... 592.458 sec ( 3.8%) Initialization .... 10.546 sec ( 1.8% of COSMO) Potential evaluation .... 341.750 sec ( 57.7% of COSMO) Charge calculation .... 11.576 sec ( 2.0% of COSMO) Fock-Matrix contrib. .... 234.542 sec ( 39.6% of COSMO) Outer-lying charge .... 9.391 sec ( 1.6% of COSMO) -------------------------- UHF CORRESPONDING ORBITALS -------------------------- Transforming orbitals ... done Choosing virtual orbitals in the orth. comp. ... done ***UHF Corresponding Orbitals were saved in 2cu2acetate2aq_bs_tpssh_def2.uco*** Now the overlap between the corresponding orbitals will be plotted Since there are an equal number of alpha and beta orbitals each orbital in the alpha set is matched by an orbital in the beta set. If all overlaps are close to one you have a normal UHF solution with some spin polarization If you have a broken symmetry solution there will be overlaps that are significantly smaller than one. These orbitals are the non-orthogonal magnetic orbitals of the broken symmetry UHF solution. ---------------------- Orbital Overlap(*) ---------------------- 0: 1.00000 1: 1.00000 2: 1.00000 3: 1.00000 4: 1.00000 5: 1.00000 6: 1.00000 7: 1.00000 8: 1.00000 9: 1.00000 10: 1.00000 11: 1.00000 12: 1.00000 13: 1.00000 14: 1.00000 15: 1.00000 16: 1.00000 17: 1.00000 18: 1.00000 19: 1.00000 20: 1.00000 21: 1.00000 22: 1.00000 23: 1.00000 24: 1.00000 25: 1.00000 26: 1.00000 27: 1.00000 28: 1.00000 29: 1.00000 30: 1.00000 31: 1.00000 32: 1.00000 33: 1.00000 34: 1.00000 35: 1.00000 36: 1.00000 37: 1.00000 38: 1.00000 39: 1.00000 40: 1.00000 41: 1.00000 42: 1.00000 43: 1.00000 44: 1.00000 45: 1.00000 46: 1.00000 47: 1.00000 48: 1.00000 49: 1.00000 50: 1.00000 51: 1.00000 52: 1.00000 53: 1.00000 54: 1.00000 55: 1.00000 56: 1.00000 57: 1.00000 58: 1.00000 59: 1.00000 60: 1.00000 61: 1.00000 62: 1.00000 63: 1.00000 64: 1.00000 65: 1.00000 66: 1.00000 67: 1.00000 68: 1.00000 69: 1.00000 70: 1.00000 71: 1.00000 72: 1.00000 73: 1.00000 74: 1.00000 75: 0.99999 76: 0.99999 77: 0.99999 78: 0.99998 79: 0.99998 80: 0.99998 81: 0.99998 82: 0.99997 83: 0.99997 84: 0.99997 85: 0.99997 86: 0.99997 87: 0.99996 88: 0.99996 89: 0.99995 90: 0.99995 91: 0.99995 92: 0.99995 93: 0.99994 94: 0.99993 95: 0.99988 96: 0.99988 97: 0.99982 98: 0.99978 99: 0.99904 100: 0.17452 (*) the overlap is weighted by the product of occupation numbers NOTE: the whole analysis is not valid for fractional occupations ------------------------------------------ BROKEN SYMMETRY MAGNETIC COUPLING ANALYSIS ------------------------------------------ S(High-Spin) = 1.0 (High-Spin) = 2.0036 (BrokenSym) = 0.9741 E(High-Spin) = -4348.539292 Eh E(BrokenSym) = -4348.540740 Eh E(High-Spin)-E(BrokenSym)= 0.0394 eV 317.734 cm**-1 (ANTIFERROMAGNETIC coupling) --------------------------------------------------------- | Spin-Hamiltonian Analysis based on H(HDvV)= -2J*SA*SB | ------- ----------- | J(1) = -317.73 cm**-1 (from -(E[HS]-E[BS])/Smax**2) | | J(2) = -158.87 cm**-1 (from -(E[HS]-E[BS])/(Smax*(Smax+1)) | | J(3) = -308.66 cm**-1 (from -(E[HS]-E[BS])/(HS-BS)) | ------------------------------------------------------------------------- J(1): (a) A.P. Ginsberg J. Am. Chem. Soc. 102 (1980), 111 (b) L. Noodleman J. Chem. Phys. 74 (1981), 5737 (c) L. Noodleman E.R. Davidson Chem. Phys. 109 (1985), 131 J(2) (d) A. Bencini D. Gatteschi J. Am. Chem. Soc. 108 (1980), 5763 J(3) (e) K. Yamaguchi Y. Takahara T. Fueno in: V.H. Smith (Ed.) Applied Quantum Chemistry. Reidel, Dordrecht (1986), pp 155 (f) T.Soda et al. Chem. Phys. Lett., 319, (2000), 223 ------- TIMINGS ------- Total SCF time: 4 hours 19 min 12 sec Total time .... 15552.072 sec Sum of individual times .... 22560.493 sec (145.1%) Fock matrix formation .... 13070.789 sec ( 84.0%) Coulomb formation .... 11821.701 sec ( 90.4% of F) Split-RI-J .... 581.567 sec ( 4.4% of F) Chain of spheres X .... 12741.074 sec ( 97.5% of F) COS-X 1 center corr. .... 2.513 sec ( 0.0% of F) XC integration .... 1243.418 sec ( 9.5% of F) Basis function eval. .... 47.296 sec ( 3.8% of XC) Density eval. .... 554.400 sec ( 44.6% of XC) XC-Functional eval. .... 12.064 sec ( 1.0% of XC) XC-Potential eval. .... 601.807 sec ( 48.4% of XC) Diagonalization .... 156.203 sec ( 1.0%) Density matrix formation .... 5.211 sec ( 0.0%) Population analysis .... 8646.393 sec ( 55.6%) Initial guess .... 14.976 sec ( 0.1%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 29.238 sec ( 0.2%) Grid generation .... 45.225 sec ( 0.3%) COSMO(total) .... 592.458 sec ( 3.8%) Initialization .... 10.546 sec ( 1.8% of COSMO) Potential evaluation .... 341.750 sec ( 57.7% of COSMO) Charge calculation .... 11.576 sec ( 2.0% of COSMO) Fock-Matrix contrib. .... 234.542 sec ( 39.6% of COSMO) Outer-lying charge .... 9.391 sec ( 1.6% of COSMO) ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION ------------------------------------------------------------------------------- Warning: non-parameterized functional used for VDW correction Active option ivdw ... 2 Final C6-coefficient scaling factor ... 1.200 Final VDW-radii scaling factor ... 1.100 Damping factor alpha ... 20.000 ------------------------- ---------------- Van der Waals correction -0.060090832 ------------------------- ---------------- ------------------------- ---------------- FINAL SINGLE POINT ENERGY -4348.600830513 ------------------------- ---------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... 2cu2acetate2aq_bs_tpssh_def2.gbw Electron density file ... 2cu2acetate2aq_bs_tpssh_def2.scfp.tmp ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -0.00562 0.00503 -0.00492 Nuclear contribution : 0.00902 -0.00311 -0.00168 ----------------------------------------- Total Dipole Moment : 0.00339 0.00192 -0.00659 ----------------------------------------- Magnitude (a.u.) : 0.00766 Magnitude (Debye) : 0.01947 Timings for individual modules: Sum of individual times ... 15562.135 sec (= 259.369 min) GTO integral calculation ... 4.711 sec (= 0.079 min) 0.0 % SCF iterations ... 15557.424 sec (= 259.290 min) 100.0 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 4 hours 19 minutes 23 seconds 335 msec